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 2iy1_1_B DATA FIRST_RESID 15 DATA SEQUENCE EYIKLKVIGQ DSSEIHFKVK MTTHLKKLKE SYCQRQGVPM NSLRFLFEGQ DATA SEQUENCE RIADNHTPKE LGMEEEDVIE VYQEQTGGHS TVC 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.612 176.600 0.020 0.000 1.382 15 E CA 0.000 56.347 56.400 -0.089 0.000 0.976 15 E CB 0.000 29.540 29.700 -0.266 0.000 0.812 16 Y N 2.705 123.009 120.300 0.006 0.000 2.333 16 Y HA 0.043 4.593 4.550 0.000 0.000 0.290 16 Y C 1.665 177.565 175.900 0.000 0.000 1.144 16 Y CA 1.000 59.102 58.100 0.002 0.000 1.228 16 Y CB 0.260 38.718 38.460 -0.003 0.000 0.985 16 Y HN 0.168 nan 8.280 nan 0.000 0.542 17 I N -2.827 117.830 120.570 0.145 0.000 2.802 17 I HA 0.464 4.634 4.170 0.000 0.000 0.298 17 I C -1.358 174.798 176.117 0.065 0.000 1.176 17 I CA -1.444 59.906 61.300 0.082 0.000 1.025 17 I CB 2.288 40.314 38.000 0.043 0.000 1.243 17 I HN -0.355 nan 8.210 nan 0.000 0.424 18 K N 4.943 125.376 120.400 0.054 0.000 2.201 18 K HA 0.697 5.017 4.320 0.000 0.000 0.278 18 K C -1.152 175.465 176.600 0.028 0.000 1.027 18 K CA -0.339 55.981 56.287 0.054 0.000 0.909 18 K CB 1.665 34.190 32.500 0.043 0.000 1.062 18 K HN 0.473 nan 8.250 nan 0.000 0.465 19 L N 2.328 123.584 121.223 0.055 0.000 2.333 19 L HA 0.477 4.817 4.340 0.000 0.000 0.269 19 L C -0.408 176.478 176.870 0.026 0.000 1.010 19 L CA -0.988 53.875 54.840 0.037 0.000 0.818 19 L CB 1.857 43.948 42.059 0.054 0.000 1.306 19 L HN 0.388 nan 8.230 nan 0.000 0.430 20 K N 1.223 121.615 120.400 -0.012 0.000 2.293 20 K HA 0.473 4.793 4.320 0.000 0.000 0.267 20 K C -1.230 175.444 176.600 0.122 0.000 1.010 20 K CA -0.544 55.733 56.287 -0.016 0.000 0.875 20 K CB 1.848 34.280 32.500 -0.114 0.000 1.106 20 K HN 0.224 nan 8.250 nan 0.000 0.450 21 V N 5.945 126.009 119.914 0.250 0.000 2.368 21 V HA 0.280 4.400 4.120 0.000 0.000 0.266 21 V C 0.020 176.234 176.094 0.199 0.000 1.045 21 V CA -0.501 61.933 62.300 0.224 0.000 0.899 21 V CB 0.337 32.359 31.823 0.331 0.000 1.006 21 V HN 0.641 nan 8.190 nan 0.000 0.470 22 I N 4.520 125.136 120.570 0.077 0.000 2.330 22 I HA 0.480 4.650 4.170 0.000 0.000 0.289 22 I C 1.124 177.224 176.117 -0.028 0.000 1.001 22 I CA -0.142 61.192 61.300 0.058 0.000 1.193 22 I CB 1.491 39.508 38.000 0.028 0.000 1.345 22 I HN 0.682 nan 8.210 nan 0.000 0.461 23 G N 3.892 112.721 108.800 0.048 0.000 2.606 23 G HA2 0.059 4.019 3.960 0.000 0.000 0.252 23 G HA3 0.059 4.019 3.960 0.000 0.000 0.252 23 G C 0.589 175.427 174.900 -0.102 0.000 1.206 23 G CA -0.357 44.735 45.100 -0.013 0.000 0.861 23 G HN 0.798 nan 8.290 nan 0.000 0.561 24 Q N -0.286 119.409 119.800 -0.175 0.000 2.472 24 Q HA -0.068 4.272 4.340 0.000 0.000 0.208 24 Q C 0.884 176.831 176.000 -0.088 0.000 0.958 24 Q CA 1.317 57.001 55.803 -0.198 0.000 0.932 24 Q CB 0.038 28.584 28.738 -0.322 0.000 1.007 24 Q HN 0.648 nan 8.270 nan 0.000 0.508 25 D N -0.351 120.020 120.400 -0.049 0.000 2.328 25 D HA -0.025 4.615 4.640 0.000 0.000 0.226 25 D C 0.555 176.850 176.300 -0.009 0.000 1.066 25 D CA 0.682 54.670 54.000 -0.020 0.000 0.861 25 D CB 0.321 41.118 40.800 -0.005 0.000 0.912 25 D HN 0.242 nan 8.370 nan 0.000 0.521 26 S N -1.046 114.646 115.700 -0.014 0.000 2.596 26 S HA -0.229 4.241 4.470 0.000 0.000 0.260 26 S C 0.290 174.907 174.600 0.028 0.000 1.282 26 S CA 0.942 59.143 58.200 0.002 0.000 1.357 26 S CB -2.231 60.970 63.200 0.002 0.000 1.674 26 S HN 0.769 nan 8.310 nan 0.000 0.641 27 S N 1.060 116.784 115.700 0.040 0.000 2.580 27 S HA 0.638 5.108 4.470 0.000 0.000 0.274 27 S C -0.344 174.324 174.600 0.113 0.000 1.329 27 S CA -0.439 57.798 58.200 0.061 0.000 1.036 27 S CB 1.233 64.462 63.200 0.047 0.000 0.919 27 S HN 0.538 nan 8.310 nan 0.000 0.515 28 E N 1.298 121.573 120.200 0.125 0.000 2.199 28 E HA 0.564 4.914 4.350 0.000 0.000 0.269 28 E C -0.949 175.777 176.600 0.209 0.000 0.899 28 E CA -0.591 55.930 56.400 0.202 0.000 0.772 28 E CB 1.782 31.630 29.700 0.247 0.000 1.155 28 E HN 0.605 nan 8.360 nan 0.000 0.408 29 I N 2.405 123.157 120.570 0.303 0.000 2.447 29 I HA 0.248 4.418 4.170 0.000 0.000 0.287 29 I C -0.312 175.941 176.117 0.227 0.000 1.023 29 I CA -0.680 60.724 61.300 0.174 0.000 1.083 29 I CB 1.303 39.369 38.000 0.111 0.000 1.245 29 I HN 0.423 nan 8.210 nan 0.000 0.434 30 H N 6.006 124.986 119.070 -0.150 0.000 2.580 30 H HA 0.436 4.992 4.556 0.000 0.000 0.322 30 H C -1.178 173.980 175.328 -0.284 0.000 1.082 30 H CA -0.405 55.587 56.048 -0.093 0.000 1.383 30 H CB 1.269 30.999 29.762 -0.054 0.000 1.450 30 H HN 0.340 nan 8.280 nan 0.000 0.505 31 F N 1.511 121.552 119.950 0.151 0.000 2.546 31 F HA 0.290 4.817 4.527 0.000 0.000 0.320 31 F C 0.241 176.078 175.800 0.060 0.000 1.076 31 F CA -0.920 57.137 58.000 0.095 0.000 0.928 31 F CB 1.934 40.979 39.000 0.075 0.000 1.189 31 F HN 0.302 nan 8.300 nan 0.000 0.465 32 K N 2.579 123.123 120.400 0.239 0.000 2.265 32 K HA 0.717 5.037 4.320 0.000 0.000 0.267 32 K C -1.762 174.915 176.600 0.129 0.000 0.994 32 K CA -0.424 55.949 56.287 0.144 0.000 0.860 32 K CB 1.730 34.287 32.500 0.094 0.000 1.099 32 K HN 0.584 nan 8.250 nan 0.000 0.448 33 V N 3.769 123.733 119.914 0.084 0.000 3.007 33 V HA 0.302 4.422 4.120 0.000 0.000 0.311 33 V C -0.964 175.140 176.094 0.017 0.000 1.120 33 V CA -1.054 61.271 62.300 0.042 0.000 0.980 33 V CB 2.241 34.071 31.823 0.012 0.000 1.033 33 V HN 0.788 nan 8.190 nan 0.000 0.429 34 K N 2.782 123.177 120.400 -0.008 0.000 2.350 34 K HA 0.175 4.495 4.320 0.000 0.000 0.279 34 K C 0.863 177.468 176.600 0.009 0.000 1.027 34 K CA -0.204 56.068 56.287 -0.024 0.000 0.969 34 K CB 1.078 33.549 32.500 -0.047 0.000 0.954 34 K HN 0.686 nan 8.250 nan 0.000 0.474 35 M N 2.248 121.876 119.600 0.046 0.000 2.279 35 M HA -0.093 4.387 4.480 0.000 0.000 0.264 35 M C 0.951 177.278 176.300 0.045 0.000 1.062 35 M CA 1.883 57.221 55.300 0.065 0.000 1.099 35 M CB 0.242 32.930 32.600 0.147 0.000 1.394 35 M HN 0.729 nan 8.290 nan 0.000 0.426 36 T N -1.883 112.698 114.554 0.045 0.000 3.054 36 T HA 0.191 4.541 4.350 0.000 0.000 0.255 36 T C 0.490 175.237 174.700 0.077 0.000 1.035 36 T CA -0.071 62.062 62.100 0.055 0.000 0.941 36 T CB -0.358 68.540 68.868 0.050 0.000 1.026 36 T HN 0.193 nan 8.240 nan 0.000 0.533 37 T N 2.548 117.134 114.554 0.054 0.000 2.856 37 T HA 0.209 4.559 4.350 0.000 0.000 0.292 37 T C 0.129 174.910 174.700 0.136 0.000 0.980 37 T CA -0.441 61.698 62.100 0.065 0.000 1.091 37 T CB 0.470 69.341 68.868 0.005 0.000 0.936 37 T HN 0.388 nan 8.240 nan 0.000 0.503 38 H N 1.810 120.856 119.070 -0.039 0.000 2.972 38 H HA 0.029 4.585 4.556 0.000 0.000 0.343 38 H C 0.873 176.158 175.328 -0.072 0.000 1.054 38 H CA -0.361 55.662 56.048 -0.043 0.000 1.412 38 H CB 0.695 30.431 29.762 -0.043 0.000 1.385 38 H HN 0.472 nan 8.280 nan 0.000 0.600 39 L N 3.037 124.260 121.223 -0.000 0.000 2.599 39 L HA -0.060 4.280 4.340 0.000 0.000 0.230 39 L C 2.510 179.288 176.870 -0.153 0.000 1.141 39 L CA 0.315 55.095 54.840 -0.101 0.000 0.877 39 L CB -0.190 41.795 42.059 -0.124 0.000 1.009 39 L HN 0.618 nan 8.230 nan 0.000 0.447 40 K N 1.184 121.537 120.400 -0.078 0.000 2.020 40 K HA -0.291 4.029 4.320 0.000 0.000 0.212 40 K C 2.139 178.663 176.600 -0.127 0.000 1.050 40 K CA 1.868 58.099 56.287 -0.094 0.000 0.929 40 K CB 0.066 32.558 32.500 -0.014 0.000 0.714 40 K HN 0.071 nan 8.250 nan 0.000 0.443 41 K N 0.937 121.280 120.400 -0.095 0.000 2.097 41 K HA -0.126 4.194 4.320 0.000 0.000 0.206 41 K C 2.170 178.672 176.600 -0.164 0.000 1.049 41 K CA 1.093 57.324 56.287 -0.093 0.000 0.933 41 K CB -0.199 32.267 32.500 -0.058 0.000 0.717 41 K HN 0.238 nan 8.250 nan 0.000 0.442 42 L N 0.831 121.892 121.223 -0.270 0.000 1.989 42 L HA -0.250 4.090 4.340 0.000 0.000 0.211 42 L C 1.900 178.474 176.870 -0.493 0.000 1.071 42 L CA 1.766 56.301 54.840 -0.508 0.000 0.749 42 L CB -0.214 41.500 42.059 -0.576 0.000 0.890 42 L HN 0.093 nan 8.230 nan 0.000 0.431 43 K N -0.246 119.829 120.400 -0.541 0.000 2.063 43 K HA -0.213 4.107 4.320 0.000 0.000 0.208 43 K C 1.993 178.450 176.600 -0.238 0.000 1.048 43 K CA 2.079 57.903 56.287 -0.773 0.000 0.928 43 K CB -0.163 31.780 32.500 -0.928 0.000 0.713 43 K HN 0.452 nan 8.250 nan 0.000 0.442 44 E N 0.043 120.163 120.200 -0.133 0.000 2.152 44 E HA -0.086 4.264 4.350 0.000 0.000 0.192 44 E C 1.990 178.626 176.600 0.061 0.000 0.983 44 E CA 0.820 57.217 56.400 -0.005 0.000 0.818 44 E CB 0.146 29.837 29.700 -0.015 0.000 0.758 44 E HN 0.171 nan 8.360 nan 0.000 0.467 45 S N 0.433 116.167 115.700 0.057 0.000 2.355 45 S HA -0.182 4.288 4.470 0.000 0.000 0.222 45 S C 1.715 176.468 174.600 0.256 0.000 1.031 45 S CA 0.991 59.285 58.200 0.156 0.000 0.993 45 S CB -0.392 62.941 63.200 0.221 0.000 0.859 45 S HN 0.362 nan 8.310 nan 0.000 0.453 46 Y N 2.075 122.494 120.300 0.199 0.000 2.097 46 Y HA -0.325 4.225 4.550 0.000 0.000 0.282 46 Y C 2.914 178.964 175.900 0.251 0.000 1.152 46 Y CA 1.791 60.086 58.100 0.324 0.000 1.136 46 Y CB -0.777 37.926 38.460 0.405 0.000 0.975 46 Y HN 0.514 nan 8.280 nan 0.000 0.498 47 C N 0.277 119.849 119.300 0.454 0.000 2.425 47 C HA -0.162 4.298 4.460 0.000 0.000 0.277 47 C C 2.514 177.581 174.990 0.129 0.000 1.280 47 C CA 1.282 60.484 59.018 0.306 0.000 1.744 47 C CB -1.345 26.586 27.740 0.318 0.000 1.989 47 C HN 0.667 nan 8.230 nan 0.000 0.491 48 Q N 1.169 121.035 119.800 0.110 0.000 2.050 48 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 48 Q C 2.511 178.526 176.000 0.026 0.000 0.980 48 Q CA 2.087 57.928 55.803 0.063 0.000 0.840 48 Q CB -0.454 28.322 28.738 0.063 0.000 0.898 48 Q HN 0.710 nan 8.270 nan 0.000 0.424 49 R N 0.433 120.938 120.500 0.008 0.000 2.120 49 R HA -0.150 4.190 4.340 0.000 0.000 0.234 49 R C 1.897 178.137 176.300 -0.100 0.000 1.123 49 R CA 1.704 57.772 56.100 -0.053 0.000 0.975 49 R CB -0.247 30.004 30.300 -0.082 0.000 0.866 49 R HN 0.147 nan 8.270 nan 0.000 0.446 50 Q N -1.188 118.541 119.800 -0.118 0.000 2.432 50 Q HA 0.180 4.520 4.340 0.000 0.000 0.205 50 Q C 0.753 176.735 176.000 -0.028 0.000 0.945 50 Q CA 0.954 56.694 55.803 -0.106 0.000 0.924 50 Q CB 0.429 29.104 28.738 -0.105 0.000 1.016 50 Q HN 0.503 nan 8.270 nan 0.000 0.503 51 G N -0.302 108.495 108.800 -0.006 0.000 2.155 51 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 51 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 51 G C 0.124 175.041 174.900 0.028 0.000 0.983 51 G CA 0.467 45.574 45.100 0.011 0.000 0.676 51 G HN 0.622 nan 8.290 nan 0.000 0.528 52 V N -2.616 117.327 119.914 0.047 0.000 2.850 52 V HA 0.947 5.067 4.120 0.000 0.000 0.315 52 V C -1.688 174.453 176.094 0.078 0.000 1.064 52 V CA -2.263 60.073 62.300 0.061 0.000 0.979 52 V CB 1.819 33.684 31.823 0.070 0.000 1.039 52 V HN 0.135 nan 8.190 nan 0.000 0.452 53 P HA 0.249 nan 4.420 nan 0.000 0.277 53 P C 0.479 177.842 177.300 0.105 0.000 1.240 53 P CA -0.480 62.665 63.100 0.075 0.000 0.798 53 P CB 1.048 32.783 31.700 0.058 0.000 0.979 54 M N 3.349 123.014 119.600 0.109 0.000 2.073 54 M HA -0.258 4.222 4.480 0.000 0.000 0.258 54 M C 1.436 177.822 176.300 0.143 0.000 1.070 54 M CA 2.522 57.909 55.300 0.144 0.000 1.103 54 M CB -1.610 31.055 32.600 0.107 0.000 1.321 54 M HN 0.455 nan 8.290 nan 0.000 0.405 55 N N -0.429 118.330 118.700 0.098 0.000 2.513 55 N HA -0.131 4.609 4.740 0.000 0.000 0.187 55 N C 1.197 176.753 175.510 0.076 0.000 1.056 55 N CA 1.548 54.647 53.050 0.082 0.000 0.907 55 N CB -1.288 37.234 38.487 0.059 0.000 0.954 55 N HN 0.609 nan 8.380 nan 0.000 0.445 56 S N -0.910 114.838 115.700 0.080 0.000 2.527 56 S HA 0.170 4.640 4.470 0.000 0.000 0.222 56 S C 0.607 175.241 174.600 0.056 0.000 0.985 56 S CA -0.353 57.885 58.200 0.062 0.000 0.921 56 S CB -0.169 63.065 63.200 0.058 0.000 0.772 56 S HN 0.233 nan 8.310 nan 0.000 0.529 57 L N 1.529 122.800 121.223 0.080 0.000 2.334 57 L HA 0.654 4.994 4.340 0.000 0.000 0.270 57 L C -0.094 176.781 176.870 0.009 0.000 1.018 57 L CA -1.049 53.792 54.840 0.002 0.000 0.811 57 L CB 1.211 43.260 42.059 -0.015 0.000 1.271 57 L HN 0.079 nan 8.230 nan 0.000 0.443 58 R N 2.002 122.422 120.500 -0.134 0.000 2.515 58 R HA 0.409 4.749 4.340 0.000 0.000 0.291 58 R C -1.731 174.494 176.300 -0.126 0.000 1.046 58 R CA -0.475 55.628 56.100 0.004 0.000 0.914 58 R CB 1.441 31.776 30.300 0.058 0.000 1.191 58 R HN 0.294 nan 8.270 nan 0.000 0.435 59 F N 3.521 123.507 119.950 0.059 0.000 2.361 59 F HA 0.450 4.977 4.527 0.000 0.000 0.364 59 F C 0.500 176.349 175.800 0.083 0.000 1.120 59 F CA -0.539 57.481 58.000 0.033 0.000 1.102 59 F CB 0.999 39.979 39.000 -0.033 0.000 1.183 59 F HN 0.143 nan 8.300 nan 0.000 0.476 60 L N 4.069 125.436 121.223 0.240 0.000 2.334 60 L HA 0.491 4.831 4.340 0.000 0.000 0.276 60 L C -0.921 176.092 176.870 0.239 0.000 1.014 60 L CA -0.897 54.066 54.840 0.205 0.000 0.815 60 L CB 2.161 44.321 42.059 0.168 0.000 1.268 60 L HN 0.510 nan 8.230 nan 0.000 0.428 61 F N 2.433 122.404 119.950 0.034 0.000 2.403 61 F HA 0.280 4.807 4.527 0.000 0.000 0.355 61 F C 0.467 176.265 175.800 -0.003 0.000 1.119 61 F CA -0.380 57.623 58.000 0.006 0.000 1.007 61 F CB 0.618 39.597 39.000 -0.035 0.000 1.194 61 F HN 0.658 nan 8.300 nan 0.000 0.443 62 E N 4.632 124.504 120.200 -0.546 0.000 2.199 62 E HA -0.268 4.082 4.350 0.000 0.000 0.208 62 E C 1.115 177.552 176.600 -0.273 0.000 1.310 62 E CA 0.825 56.933 56.400 -0.487 0.000 0.709 62 E CB -1.310 27.922 29.700 -0.781 0.000 1.127 62 E HN 1.242 nan 8.360 nan 0.000 0.354 63 G N -0.150 108.569 108.800 -0.135 0.000 2.299 63 G HA2 -0.396 3.564 3.960 0.000 0.000 0.237 63 G HA3 -0.396 3.564 3.960 0.000 0.000 0.237 63 G C 0.263 175.123 174.900 -0.066 0.000 1.027 63 G CA 0.351 45.391 45.100 -0.101 0.000 0.619 63 G HN 0.372 nan 8.290 nan 0.000 0.513 64 Q N 1.142 120.912 119.800 -0.051 0.000 2.295 64 Q HA 0.633 4.973 4.340 0.000 0.000 0.259 64 Q C 0.542 176.577 176.000 0.059 0.000 0.976 64 Q CA -0.504 55.301 55.803 0.004 0.000 0.923 64 Q CB 0.705 29.446 28.738 0.005 0.000 1.185 64 Q HN 0.460 nan 8.270 nan 0.000 0.410 65 R N 4.020 124.561 120.500 0.069 0.000 2.502 65 R HA 0.120 4.460 4.340 0.000 0.000 0.292 65 R C -0.713 175.698 176.300 0.184 0.000 0.998 65 R CA 0.423 56.590 56.100 0.112 0.000 1.056 65 R CB -0.101 30.251 30.300 0.086 0.000 0.939 65 R HN 0.757 nan 8.270 nan 0.000 0.411 66 I N 4.945 125.637 120.570 0.204 0.000 2.297 66 I HA 0.275 4.445 4.170 0.000 0.000 0.291 66 I C 0.582 176.837 176.117 0.229 0.000 1.033 66 I CA -0.611 60.843 61.300 0.255 0.000 1.253 66 I CB 1.245 39.332 38.000 0.146 0.000 1.396 66 I HN 0.725 nan 8.210 nan 0.000 0.476 67 A N 5.155 128.142 122.820 0.279 0.000 2.313 67 A HA 0.181 4.501 4.320 0.000 0.000 0.261 67 A C 0.953 178.517 177.584 -0.034 0.000 1.090 67 A CA -0.405 51.638 52.037 0.010 0.000 0.807 67 A CB 0.321 19.197 19.000 -0.208 0.000 1.055 67 A HN 0.746 nan 8.150 nan 0.000 0.492 68 D N 0.279 120.641 120.400 -0.064 0.000 2.264 68 D HA -0.135 4.505 4.640 0.000 0.000 0.208 68 D C 0.760 176.998 176.300 -0.103 0.000 0.966 68 D CA 1.631 55.596 54.000 -0.059 0.000 0.864 68 D CB -0.026 40.759 40.800 -0.025 0.000 0.933 68 D HN 0.700 nan 8.370 nan 0.000 0.499 69 N N -0.479 118.082 118.700 -0.231 0.000 2.230 69 N HA -0.070 4.670 4.740 0.000 0.000 0.202 69 N C 0.013 175.197 175.510 -0.544 0.000 1.119 69 N CA -0.160 52.552 53.050 -0.564 0.000 0.851 69 N CB -0.717 37.511 38.487 -0.432 0.000 0.990 69 N HN 0.169 nan 8.380 nan 0.000 0.497 70 H N 0.487 119.395 119.070 -0.269 0.000 2.815 70 H HA 0.229 4.785 4.556 0.000 0.000 0.350 70 H C 0.365 175.585 175.328 -0.179 0.000 1.080 70 H CA 0.342 56.280 56.048 -0.184 0.000 1.433 70 H CB 0.805 30.506 29.762 -0.101 0.000 1.432 70 H HN 0.250 nan 8.280 nan 0.000 0.592 71 T N 0.804 115.382 114.554 0.039 0.000 2.908 71 T HA 0.184 4.534 4.350 0.000 0.000 0.290 71 T C -2.076 172.591 174.700 -0.053 0.000 1.034 71 T CA -2.353 59.743 62.100 -0.006 0.000 1.010 71 T CB 1.925 70.806 68.868 0.023 0.000 1.068 71 T HN 0.269 nan 8.240 nan 0.000 0.481 72 P HA -0.174 nan 4.420 nan 0.000 0.218 72 P C 1.431 178.671 177.300 -0.099 0.000 1.154 72 P CA 1.296 64.315 63.100 -0.135 0.000 0.872 72 P CB 0.163 31.808 31.700 -0.091 0.000 0.790 73 K N -0.100 120.279 120.400 -0.035 0.000 2.025 73 K HA -0.167 4.153 4.320 0.000 0.000 0.207 73 K C 2.110 178.703 176.600 -0.011 0.000 1.049 73 K CA 1.337 57.617 56.287 -0.013 0.000 0.933 73 K CB -0.283 32.227 32.500 0.017 0.000 0.714 73 K HN 0.068 nan 8.250 nan 0.000 0.438 74 E N 0.401 120.602 120.200 0.002 0.000 2.097 74 E HA -0.214 4.136 4.350 0.000 0.000 0.196 74 E C 1.837 178.435 176.600 -0.004 0.000 1.000 74 E CA 1.373 57.788 56.400 0.025 0.000 0.804 74 E CB -0.059 29.693 29.700 0.087 0.000 0.740 74 E HN 0.333 nan 8.360 nan 0.000 0.454 75 L N -0.634 120.545 121.223 -0.073 0.000 2.554 75 L HA 0.121 4.461 4.340 0.000 0.000 0.226 75 L C 1.209 178.086 176.870 0.012 0.000 1.137 75 L CA 0.286 55.078 54.840 -0.079 0.000 0.863 75 L CB 0.033 41.962 42.059 -0.217 0.000 0.985 75 L HN 0.193 nan 8.230 nan 0.000 0.451 76 G N 0.899 109.686 108.800 -0.022 0.000 2.272 76 G HA2 -0.298 3.662 3.960 0.000 0.000 0.280 76 G HA3 -0.298 3.662 3.960 0.000 0.000 0.280 76 G C 0.127 175.018 174.900 -0.014 0.000 1.067 76 G CA -0.033 45.075 45.100 0.013 0.000 0.902 76 G HN 0.230 nan 8.290 nan 0.000 0.500 77 M N -0.115 119.375 119.600 -0.183 0.000 2.274 77 M HA 0.434 4.915 4.480 0.000 0.000 0.344 77 M C 0.637 176.872 176.300 -0.109 0.000 1.161 77 M CA 0.191 55.320 55.300 -0.284 0.000 1.126 77 M CB 0.926 33.202 32.600 -0.540 0.000 1.522 77 M HN 0.326 nan 8.290 nan 0.000 0.461 78 E N 0.656 120.827 120.200 -0.049 0.000 2.281 78 E HA 0.258 4.608 4.350 0.000 0.000 0.262 78 E C -1.112 175.482 176.600 -0.011 0.000 0.933 78 E CA -0.981 55.410 56.400 -0.015 0.000 0.809 78 E CB 1.462 31.172 29.700 0.016 0.000 1.242 78 E HN 0.467 nan 8.360 nan 0.000 0.418 79 E N 1.432 121.630 120.200 -0.002 0.000 2.653 79 E HA -0.195 4.155 4.350 0.000 0.000 0.264 79 E C -0.347 176.257 176.600 0.007 0.000 0.949 79 E CA 1.155 57.559 56.400 0.006 0.000 0.953 79 E CB 0.064 29.769 29.700 0.009 0.000 0.925 79 E HN 0.634 nan 8.360 nan 0.000 0.475 80 E N 0.473 120.673 120.200 0.000 0.000 3.628 80 E HA -0.271 4.079 4.350 0.000 0.000 0.309 80 E C -0.614 175.992 176.600 0.010 0.000 0.839 80 E CA 1.436 57.831 56.400 -0.008 0.000 1.123 80 E CB -1.998 27.700 29.700 -0.004 0.000 1.568 80 E HN 0.480 nan 8.360 nan 0.000 0.440 81 D N -0.238 120.177 120.400 0.025 0.000 2.360 81 D HA 0.388 5.028 4.640 0.000 0.000 0.242 81 D C -0.169 176.185 176.300 0.089 0.000 1.184 81 D CA -0.002 54.050 54.000 0.087 0.000 0.930 81 D CB 1.209 42.058 40.800 0.082 0.000 1.161 81 D HN 0.083 nan 8.370 nan 0.000 0.447 82 V N 2.335 122.359 119.914 0.184 0.000 2.417 82 V HA 0.359 4.479 4.120 0.000 0.000 0.291 82 V C 0.238 176.473 176.094 0.235 0.000 1.024 82 V CA -0.651 61.741 62.300 0.153 0.000 0.861 82 V CB 1.499 33.387 31.823 0.108 0.000 0.985 82 V HN 0.332 nan 8.190 nan 0.000 0.436 83 I N 4.357 125.022 120.570 0.158 0.000 2.339 83 I HA 0.381 4.551 4.170 0.000 0.000 0.290 83 I C 0.244 176.408 176.117 0.079 0.000 0.994 83 I CA -0.278 61.121 61.300 0.165 0.000 1.191 83 I CB 1.308 39.388 38.000 0.133 0.000 1.343 83 I HN 0.625 nan 8.210 nan 0.000 0.458 84 E N 5.526 125.768 120.200 0.069 0.000 2.216 84 E HA 0.441 4.791 4.350 0.000 0.000 0.279 84 E C -1.083 175.397 176.600 -0.200 0.000 0.997 84 E CA -0.701 55.652 56.400 -0.079 0.000 0.817 84 E CB 2.605 32.293 29.700 -0.019 0.000 1.096 84 E HN 0.247 nan 8.360 nan 0.000 0.393 85 V N 3.811 123.459 119.914 -0.444 0.000 2.435 85 V HA 0.314 4.434 4.120 0.000 0.000 0.290 85 V C -0.992 174.734 176.094 -0.613 0.000 1.030 85 V CA -0.586 61.355 62.300 -0.598 0.000 0.881 85 V CB 0.385 31.796 31.823 -0.686 0.000 0.983 85 V HN 0.571 nan 8.190 nan 0.000 0.445 86 Y N 3.026 123.167 120.300 -0.266 0.000 2.499 86 Y HA 0.496 5.046 4.550 0.000 0.000 0.347 86 Y C 0.374 176.192 175.900 -0.137 0.000 0.987 86 Y CA -0.897 57.115 58.100 -0.147 0.000 1.044 86 Y CB 1.923 40.319 38.460 -0.106 0.000 1.245 86 Y HN 0.633 nan 8.280 nan 0.000 0.461 87 Q N 1.386 121.226 119.800 0.067 0.000 2.199 87 Q HA 0.261 4.601 4.340 0.000 0.000 0.232 87 Q C -0.406 175.628 176.000 0.055 0.000 0.969 87 Q CA -0.930 54.896 55.803 0.038 0.000 0.925 87 Q CB 1.366 30.116 28.738 0.021 0.000 1.198 87 Q HN 0.790 nan 8.270 nan 0.000 0.494 88 E N 0.501 120.723 120.200 0.037 0.000 2.437 88 E HA -0.085 4.265 4.350 0.000 0.000 0.263 88 E C -0.901 175.713 176.600 0.024 0.000 1.030 88 E CA 0.308 56.725 56.400 0.029 0.000 0.934 88 E CB 0.571 30.288 29.700 0.028 0.000 0.943 88 E HN 0.437 nan 8.360 nan 0.000 0.444 89 Q N 2.416 122.224 119.800 0.014 0.000 2.331 89 Q HA 0.333 4.673 4.340 0.000 0.000 0.267 89 Q C -0.798 175.203 176.000 0.002 0.000 1.006 89 Q CA -0.721 55.086 55.803 0.006 0.000 0.818 89 Q CB 2.083 30.820 28.738 -0.003 0.000 1.276 89 Q HN 0.622 nan 8.270 nan 0.000 0.450 90 T N -1.442 113.112 114.554 -0.001 0.000 2.924 90 T HA 0.924 5.274 4.350 0.000 0.000 0.291 90 T C -0.077 174.615 174.700 -0.013 0.000 1.045 90 T CA -0.825 61.273 62.100 -0.002 0.000 1.015 90 T CB 2.059 70.929 68.868 0.003 0.000 1.103 90 T HN 0.693 nan 8.240 nan 0.000 0.496 91 G N -1.414 107.379 108.800 -0.012 0.000 2.667 91 G HA2 0.599 4.559 3.960 0.000 0.000 0.294 91 G HA3 0.599 4.559 3.960 0.000 0.000 0.294 91 G C -0.067 174.830 174.900 -0.005 0.000 1.467 91 G CA -0.233 44.852 45.100 -0.025 0.000 0.852 91 G HN 1.228 nan 8.290 nan 0.000 0.521 92 G N -0.553 108.242 108.800 -0.008 0.000 2.408 92 G HA2 0.483 4.443 3.960 0.000 0.000 0.190 92 G HA3 0.483 4.443 3.960 0.000 0.000 0.190 92 G C 0.290 175.275 174.900 0.141 0.000 1.377 92 G CA 0.767 45.910 45.100 0.073 0.000 0.690 92 G HN 1.358 nan 8.290 nan 0.000 1.014 93 H N -0.047 119.024 119.070 0.002 0.000 2.967 93 H HA 0.609 5.165 4.556 0.000 0.000 0.318 93 H C -1.262 174.067 175.328 0.002 0.000 1.375 93 H CA -0.032 56.017 56.048 0.002 0.000 1.132 93 H CB 0.926 30.689 29.762 0.002 0.000 1.848 93 H HN 0.219 nan 8.280 nan 0.000 0.524 94 S N 0.538 116.272 115.700 0.057 0.000 2.593 94 S HA 0.625 5.095 4.470 0.000 0.000 0.297 94 S C -0.015 174.638 174.600 0.088 0.000 1.112 94 S CA -0.093 58.105 58.200 -0.004 0.000 1.043 94 S CB 1.813 65.021 63.200 0.013 0.000 1.054 94 S HN 0.923 nan 8.310 nan 0.000 0.516 95 T N -1.028 113.549 114.554 0.038 0.000 2.949 95 T HA 0.506 4.856 4.350 0.000 0.000 0.287 95 T C 1.758 176.483 174.700 0.042 0.000 1.034 95 T CA -0.389 61.755 62.100 0.073 0.000 1.018 95 T CB 0.734 69.644 68.868 0.069 0.000 1.135 95 T HN 1.503 nan 8.240 nan 0.000 0.532 96 V N -1.469 118.470 119.914 0.041 0.000 2.314 96 V HA -0.348 3.772 4.120 0.000 0.000 0.256 96 V C 2.000 178.105 176.094 0.017 0.000 1.090 96 V CA 1.316 63.631 62.300 0.026 0.000 1.105 96 V CB -2.498 29.339 31.823 0.023 0.000 0.785 96 V HN 1.783 nan 8.190 nan 0.000 0.464 97 C N 0.000 119.309 119.300 0.014 0.000 2.653 97 C HA 0.000 4.460 4.460 0.000 0.000 0.325 97 C CA 0.000 59.023 59.018 0.008 0.000 1.963 97 C CB 0.000 27.744 27.740 0.006 0.000 2.134 97 C HN 0.000 nan 8.230 nan 0.000 0.568