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 1ucr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEEAKQKVVD FLNSKSGSKS KFYFNDFTDL FPDMKQREVK KILTALVNDE DATA SEQUENCE VLEYWSSGST TMYGLKGAGK QAAAE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.286 176.300 -0.023 0.000 0.000 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.000 1 M CB 0.000 32.593 32.600 -0.011 0.000 0.000 2 E N 2.855 123.036 120.200 -0.032 0.000 2.404 2 E HA 0.044 4.396 4.350 0.004 0.000 0.261 2 E C 0.228 176.797 176.600 -0.052 0.000 1.074 2 E CA -0.056 56.320 56.400 -0.040 0.000 0.917 2 E CB 0.882 30.555 29.700 -0.045 0.000 0.965 2 E HN 0.798 nan 8.360 nan 0.000 0.433 3 E N 1.991 122.159 120.200 -0.053 0.000 2.070 3 E HA -0.312 4.040 4.350 0.004 0.000 0.197 3 E C 1.909 178.444 176.600 -0.108 0.000 1.004 3 E CA 1.835 58.199 56.400 -0.060 0.000 0.805 3 E CB -0.245 29.425 29.700 -0.050 0.000 0.744 3 E HN 0.694 nan 8.360 nan 0.000 0.451 4 A N 0.824 123.556 122.820 -0.146 0.000 1.933 4 A HA -0.202 4.120 4.320 0.004 0.000 0.218 4 A C 2.010 179.433 177.584 -0.268 0.000 1.175 4 A CA 1.688 53.571 52.037 -0.257 0.000 0.628 4 A CB -0.329 18.526 19.000 -0.241 0.000 0.814 4 A HN 0.157 nan 8.150 nan 0.000 0.444 5 K N -1.056 119.248 120.400 -0.159 0.000 2.057 5 K HA -0.167 4.155 4.320 0.004 0.000 0.206 5 K C 2.336 178.894 176.600 -0.071 0.000 1.050 5 K CA 1.465 57.681 56.287 -0.118 0.000 0.935 5 K CB -0.115 32.338 32.500 -0.079 0.000 0.715 5 K HN 0.468 nan 8.250 nan 0.000 0.439 6 Q N 1.733 121.501 119.800 -0.053 0.000 2.124 6 Q HA -0.138 4.205 4.340 0.004 0.000 0.202 6 Q C 1.473 177.484 176.000 0.018 0.000 0.977 6 Q CA 1.705 57.502 55.803 -0.011 0.000 0.850 6 Q CB 0.114 28.846 28.738 -0.009 0.000 0.901 6 Q HN 0.151 nan 8.270 nan 0.000 0.429 7 K N -0.982 119.403 120.400 -0.025 0.000 2.097 7 K HA -0.080 4.242 4.320 0.004 0.000 0.205 7 K C 1.979 178.712 176.600 0.222 0.000 1.050 7 K CA 1.275 57.600 56.287 0.064 0.000 0.938 7 K CB -0.054 32.399 32.500 -0.080 0.000 0.718 7 K HN 0.070 nan 8.250 nan 0.000 0.442 8 V N 1.044 121.019 119.914 0.102 0.000 2.261 8 V HA -0.245 3.878 4.120 0.004 0.000 0.246 8 V C 2.287 178.556 176.094 0.292 0.000 1.047 8 V CA 1.604 64.074 62.300 0.285 0.000 1.015 8 V CB -0.375 31.487 31.823 0.065 0.000 0.642 8 V HN 0.076 nan 8.190 nan 0.000 0.446 9 V N 0.312 120.319 119.914 0.155 0.000 2.332 9 V HA -0.281 3.841 4.120 0.004 0.000 0.248 9 V C 2.279 178.458 176.094 0.142 0.000 1.055 9 V CA 2.296 64.678 62.300 0.137 0.000 1.038 9 V CB -0.768 31.102 31.823 0.079 0.000 0.651 9 V HN 0.566 nan 8.190 nan 0.000 0.450 10 D N -0.609 119.877 120.400 0.143 0.000 2.144 10 D HA -0.169 4.473 4.640 0.004 0.000 0.199 10 D C 1.846 178.226 176.300 0.135 0.000 0.984 10 D CA 1.194 55.266 54.000 0.120 0.000 0.834 10 D CB -0.343 40.528 40.800 0.118 0.000 0.955 10 D HN 0.474 nan 8.370 nan 0.000 0.465 11 F N 1.310 121.313 119.950 0.087 0.000 2.102 11 F HA -0.129 4.404 4.527 0.010 0.000 0.298 11 F C 2.027 177.827 175.800 0.000 0.000 1.105 11 F CA 1.232 59.245 58.000 0.021 0.000 1.239 11 F CB -0.325 38.680 39.000 0.008 0.000 0.991 11 F HN -0.111 nan 8.300 nan 0.000 0.474 12 L N -0.016 121.184 121.223 -0.039 0.000 2.141 12 L HA -0.166 4.176 4.340 0.004 0.000 0.209 12 L C 0.834 177.669 176.870 -0.057 0.000 1.094 12 L CA 1.047 55.851 54.840 -0.060 0.000 0.763 12 L CB -0.786 41.410 42.059 0.229 0.000 0.908 12 L HN 0.117 nan 8.230 nan 0.000 0.437 13 N N 0.614 119.303 118.700 -0.018 0.000 3.303 13 N HA 0.058 4.801 4.740 0.004 0.000 0.304 13 N C -1.084 174.401 175.510 -0.042 0.000 1.302 13 N CA 0.101 53.149 53.050 -0.003 0.000 1.213 13 N CB 0.122 38.626 38.487 0.029 0.000 1.481 13 N HN -0.030 nan 8.380 nan 0.000 0.546 14 S N 0.181 115.829 115.700 -0.087 0.000 2.536 14 S HA 0.255 4.728 4.470 0.004 0.000 0.287 14 S C 0.870 175.432 174.600 -0.064 0.000 1.101 14 S CA -0.864 57.278 58.200 -0.097 0.000 0.950 14 S CB 2.551 65.632 63.200 -0.199 0.000 1.056 14 S HN 0.442 nan 8.310 nan 0.000 0.481 15 K N 1.478 121.853 120.400 -0.041 0.000 2.021 15 K HA 0.149 4.471 4.320 0.004 0.000 0.205 15 K C 0.291 176.875 176.600 -0.027 0.000 1.047 15 K CA 0.858 57.129 56.287 -0.026 0.000 0.943 15 K CB -0.012 32.478 32.500 -0.016 0.000 0.725 15 K HN 0.528 nan 8.250 nan 0.000 0.439 16 S N -0.360 115.323 115.700 -0.029 0.000 2.554 16 S HA 0.400 4.873 4.470 0.004 0.000 0.278 16 S C 0.042 174.629 174.600 -0.022 0.000 1.242 16 S CA -0.091 58.097 58.200 -0.020 0.000 1.051 16 S CB 1.453 64.646 63.200 -0.012 0.000 0.986 16 S HN 0.594 nan 8.310 nan 0.000 0.502 17 G N 1.501 110.299 108.800 -0.003 0.000 2.249 17 G HA2 -0.224 3.739 3.960 0.004 0.000 0.273 17 G HA3 -0.224 3.739 3.960 0.004 0.000 0.273 17 G C 0.059 174.987 174.900 0.048 0.000 1.036 17 G CA 0.564 45.678 45.100 0.024 0.000 0.824 17 G HN 0.762 nan 8.290 nan 0.000 0.504 18 S N -0.735 114.983 115.700 0.030 0.000 2.709 18 S HA 0.931 5.403 4.470 0.004 0.000 0.302 18 S C -0.080 174.534 174.600 0.024 0.000 1.127 18 S CA 0.319 58.575 58.200 0.093 0.000 0.905 18 S CB 1.510 64.696 63.200 -0.024 0.000 1.151 18 S HN 1.137 nan 8.310 nan 0.000 0.510 19 K N -0.522 119.863 120.400 -0.025 0.000 2.614 19 K HA 0.472 4.794 4.320 0.004 0.000 0.293 19 K C 0.011 176.519 176.600 -0.153 0.000 1.045 19 K CA -0.754 55.419 56.287 -0.190 0.000 0.880 19 K CB 0.341 32.623 32.500 -0.363 0.000 1.552 19 K HN 0.312 nan 8.250 nan 0.000 0.404 20 S N -0.274 115.320 115.700 -0.175 0.000 2.461 20 S HA -0.053 4.419 4.470 0.004 0.000 0.228 20 S C -0.091 174.501 174.600 -0.014 0.000 1.005 20 S CA 0.943 59.108 58.200 -0.058 0.000 0.942 20 S CB -0.448 62.705 63.200 -0.079 0.000 0.776 20 S HN 0.499 nan 8.310 nan 0.000 0.514 21 K N -0.688 119.581 120.400 -0.218 0.000 2.551 21 K HA 0.587 4.909 4.320 0.004 0.000 0.269 21 K C -1.818 174.566 176.600 -0.359 0.000 0.949 21 K CA -0.796 55.438 56.287 -0.088 0.000 0.849 21 K CB 1.083 33.419 32.500 -0.273 0.000 1.411 21 K HN -0.034 nan 8.250 nan 0.000 0.432 22 F N 0.486 120.472 119.950 0.061 0.000 2.588 22 F HA 0.400 4.928 4.527 0.001 0.000 0.314 22 F C -0.435 175.416 175.800 0.085 0.000 1.069 22 F CA -0.867 57.102 58.000 -0.052 0.000 0.931 22 F CB 1.534 40.452 39.000 -0.137 0.000 1.260 22 F HN 0.409 nan 8.300 nan 0.000 0.465 23 Y N 1.415 121.907 120.300 0.320 0.000 2.457 23 Y HA -0.038 4.516 4.550 0.006 0.000 0.341 23 Y C 1.431 177.661 175.900 0.550 0.000 1.240 23 Y CA -0.065 58.246 58.100 0.351 0.000 1.437 23 Y CB 0.254 38.832 38.460 0.197 0.000 1.328 23 Y HN 0.663 nan 8.280 nan 0.000 0.588 24 F N 2.194 122.566 119.950 0.705 0.000 2.087 24 F HA -0.345 4.184 4.527 0.004 0.000 0.299 24 F C 1.679 177.750 175.800 0.452 0.000 1.100 24 F CA 2.098 60.486 58.000 0.647 0.000 1.226 24 F CB -0.288 39.009 39.000 0.496 0.000 0.983 24 F HN 0.513 nan 8.300 nan 0.000 0.479 25 N N 0.480 119.281 118.700 0.168 0.000 2.459 25 N HA -0.122 4.620 4.740 0.004 0.000 0.181 25 N C 1.378 176.828 175.510 -0.099 0.000 1.046 25 N CA 1.060 54.069 53.050 -0.069 0.000 0.904 25 N CB -0.578 37.930 38.487 0.035 0.000 0.964 25 N HN 0.414 nan 8.380 nan 0.000 0.444 26 D N -0.165 120.215 120.400 -0.034 0.000 2.144 26 D HA -0.090 4.552 4.640 0.004 0.000 0.199 26 D C 1.485 177.445 176.300 -0.567 0.000 0.984 26 D CA 0.816 54.653 54.000 -0.271 0.000 0.834 26 D CB -0.123 40.537 40.800 -0.234 0.000 0.955 26 D HN 0.296 nan 8.370 nan 0.000 0.465 27 F N 1.022 120.830 119.950 -0.237 0.000 2.187 27 F HA -0.114 4.414 4.527 0.002 0.000 0.295 27 F C 2.775 178.402 175.800 -0.288 0.000 1.091 27 F CA 1.232 59.067 58.000 -0.274 0.000 1.308 27 F CB -0.815 38.112 39.000 -0.121 0.000 1.030 27 F HN -0.051 nan 8.300 nan 0.000 0.487 28 T N -2.751 111.669 114.554 -0.223 0.000 2.833 28 T HA -0.173 4.179 4.350 0.004 0.000 0.269 28 T C 1.501 176.084 174.700 -0.195 0.000 1.054 28 T CA 1.535 63.515 62.100 -0.201 0.000 1.135 28 T CB -0.504 68.188 68.868 -0.294 0.000 0.869 28 T HN 0.072 nan 8.240 nan 0.000 0.466 29 D N 1.471 121.718 120.400 -0.256 0.000 2.144 29 D HA 0.015 4.657 4.640 0.004 0.000 0.199 29 D C 2.020 178.094 176.300 -0.377 0.000 0.984 29 D CA 0.786 54.628 54.000 -0.263 0.000 0.834 29 D CB -0.316 40.331 40.800 -0.255 0.000 0.955 29 D HN 0.396 nan 8.370 nan 0.000 0.465 30 L N -1.086 119.757 121.223 -0.633 0.000 2.240 30 L HA 0.000 4.343 4.340 0.004 0.000 0.211 30 L C 0.452 176.699 176.870 -1.039 0.000 1.106 30 L CA 0.560 54.793 54.840 -1.012 0.000 0.793 30 L CB -0.013 41.042 42.059 -1.674 0.000 0.927 30 L HN -0.078 nan 8.230 nan 0.000 0.446 31 F N -0.380 119.487 119.950 -0.139 0.000 2.523 31 F HA 0.294 4.823 4.527 0.003 0.000 0.322 31 F C -1.590 174.165 175.800 -0.075 0.000 1.361 31 F CA -1.525 56.422 58.000 -0.090 0.000 1.151 31 F CB 0.429 39.387 39.000 -0.070 0.000 1.391 31 F HN -0.143 nan 8.300 nan 0.000 0.566 32 P HA -0.076 nan 4.420 nan 0.000 0.233 32 P C 0.489 177.806 177.300 0.027 0.000 1.167 32 P CA 1.072 64.171 63.100 -0.002 0.000 0.770 32 P CB 0.403 32.083 31.700 -0.034 0.000 0.837 33 D N -0.886 119.544 120.400 0.051 0.000 2.323 33 D HA 0.043 4.686 4.640 0.004 0.000 0.209 33 D C 1.084 177.408 176.300 0.040 0.000 0.973 33 D CA 0.498 54.522 54.000 0.040 0.000 0.874 33 D CB -0.260 40.564 40.800 0.040 0.000 0.930 33 D HN 0.235 nan 8.370 nan 0.000 0.521 34 M N 0.625 120.260 119.600 0.058 0.000 2.274 34 M HA 0.156 4.638 4.480 0.004 0.000 0.344 34 M C -0.289 176.038 176.300 0.045 0.000 1.161 34 M CA -0.522 54.804 55.300 0.043 0.000 1.126 34 M CB 1.099 33.728 32.600 0.048 0.000 1.522 34 M HN -0.372 nan 8.290 nan 0.000 0.461 35 K N 2.590 123.015 120.400 0.041 0.000 2.436 35 K HA -0.014 4.309 4.320 0.004 0.000 0.275 35 K C 0.604 177.255 176.600 0.084 0.000 0.999 35 K CA 0.071 56.390 56.287 0.054 0.000 0.980 35 K CB 0.501 33.029 32.500 0.047 0.000 0.919 35 K HN 0.709 nan 8.250 nan 0.000 0.484 36 Q N 1.831 121.697 119.800 0.111 0.000 2.291 36 Q HA -0.153 4.189 4.340 0.004 0.000 0.205 36 Q C 1.579 177.746 176.000 0.277 0.000 0.970 36 Q CA 1.250 57.172 55.803 0.198 0.000 0.876 36 Q CB 0.064 28.927 28.738 0.208 0.000 0.935 36 Q HN 0.421 nan 8.270 nan 0.000 0.455 37 R N 0.334 120.933 120.500 0.165 0.000 2.092 37 R HA -0.140 4.203 4.340 0.004 0.000 0.231 37 R C 2.062 178.425 176.300 0.106 0.000 1.119 37 R CA 1.200 57.373 56.100 0.123 0.000 0.970 37 R CB 0.006 30.347 30.300 0.069 0.000 0.864 37 R HN 0.119 nan 8.270 nan 0.000 0.440 38 E N 0.561 120.812 120.200 0.084 0.000 2.107 38 E HA -0.098 4.254 4.350 0.004 0.000 0.191 38 E C 1.765 178.399 176.600 0.056 0.000 0.982 38 E CA 0.910 57.339 56.400 0.048 0.000 0.809 38 E CB 0.042 29.755 29.700 0.022 0.000 0.756 38 E HN 0.026 nan 8.360 nan 0.000 0.459 39 V N 0.920 120.898 119.914 0.106 0.000 2.332 39 V HA -0.261 3.861 4.120 0.004 0.000 0.248 39 V C 2.375 178.586 176.094 0.195 0.000 1.055 39 V CA 2.073 64.440 62.300 0.111 0.000 1.038 39 V CB -0.635 31.244 31.823 0.094 0.000 0.651 39 V HN 0.223 nan 8.190 nan 0.000 0.450 40 K N 0.814 121.427 120.400 0.354 0.000 2.057 40 K HA -0.178 4.145 4.320 0.004 0.000 0.207 40 K C 2.060 178.698 176.600 0.063 0.000 1.049 40 K CA 1.662 58.080 56.287 0.219 0.000 0.931 40 K CB -0.337 32.182 32.500 0.031 0.000 0.714 40 K HN 0.412 nan 8.250 nan 0.000 0.440 41 K N 0.321 120.746 120.400 0.041 0.000 2.057 41 K HA -0.087 4.235 4.320 0.004 0.000 0.207 41 K C 2.142 178.726 176.600 -0.026 0.000 1.049 41 K CA 1.810 58.098 56.287 0.002 0.000 0.931 41 K CB -0.412 32.088 32.500 0.001 0.000 0.714 41 K HN 0.434 nan 8.250 nan 0.000 0.440 42 I N -1.327 119.217 120.570 -0.044 0.000 2.353 42 I HA -0.191 3.982 4.170 0.004 0.000 0.248 42 I C 1.880 177.924 176.117 -0.121 0.000 1.119 42 I CA 1.224 62.474 61.300 -0.084 0.000 1.417 42 I CB -0.369 37.564 38.000 -0.111 0.000 1.078 42 I HN -0.002 nan 8.210 nan 0.000 0.421 43 L N 1.104 122.218 121.223 -0.182 0.000 2.046 43 L HA -0.140 4.202 4.340 0.004 0.000 0.208 43 L C 2.732 179.545 176.870 -0.095 0.000 1.077 43 L CA 1.899 56.549 54.840 -0.317 0.000 0.747 43 L CB -0.970 40.631 42.059 -0.763 0.000 0.896 43 L HN 0.310 nan 8.230 nan 0.000 0.432 44 T N -0.194 114.349 114.554 -0.018 0.000 2.777 44 T HA -0.136 4.216 4.350 0.004 0.000 0.266 44 T C 2.010 176.705 174.700 -0.009 0.000 1.040 44 T CA 1.227 63.343 62.100 0.026 0.000 1.141 44 T CB -0.201 68.665 68.868 -0.002 0.000 0.868 44 T HN 0.439 nan 8.240 nan 0.000 0.444 45 A N 1.224 124.028 122.820 -0.027 0.000 1.933 45 A HA 0.032 4.354 4.320 0.004 0.000 0.218 45 A C 2.272 179.843 177.584 -0.020 0.000 1.175 45 A CA 1.132 53.152 52.037 -0.028 0.000 0.628 45 A CB -0.809 18.170 19.000 -0.035 0.000 0.814 45 A HN 0.474 nan 8.150 nan 0.000 0.444 46 L N -0.624 120.585 121.223 -0.023 0.000 2.093 46 L HA -0.142 4.200 4.340 0.004 0.000 0.208 46 L C 2.477 179.365 176.870 0.030 0.000 1.085 46 L CA 0.824 55.662 54.840 -0.005 0.000 0.755 46 L CB -0.463 41.583 42.059 -0.022 0.000 0.904 46 L HN 0.243 nan 8.230 nan 0.000 0.435 47 V N 0.025 119.974 119.914 0.057 0.000 2.358 47 V HA -0.249 3.873 4.120 0.004 0.000 0.246 47 V C 2.185 178.281 176.094 0.005 0.000 1.047 47 V CA 1.734 64.072 62.300 0.063 0.000 1.035 47 V CB -0.648 31.233 31.823 0.098 0.000 0.658 47 V HN 0.491 nan 8.190 nan 0.000 0.452 48 N N 0.491 119.182 118.700 -0.016 0.000 2.149 48 N HA -0.154 4.589 4.740 0.004 0.000 0.188 48 N C 1.384 176.883 175.510 -0.018 0.000 1.019 48 N CA 1.496 54.529 53.050 -0.029 0.000 0.857 48 N CB -0.418 38.048 38.487 -0.034 0.000 0.997 48 N HN 0.468 nan 8.380 nan 0.000 0.426 49 D N 0.661 121.056 120.400 -0.009 0.000 2.363 49 D HA -0.017 4.625 4.640 0.004 0.000 0.226 49 D C 0.096 176.398 176.300 0.003 0.000 1.020 49 D CA 0.205 54.202 54.000 -0.005 0.000 0.892 49 D CB 0.009 40.807 40.800 -0.004 0.000 0.900 49 D HN 0.335 nan 8.370 nan 0.000 0.531 50 E N -1.398 118.807 120.200 0.008 0.000 3.070 50 E HA -0.177 4.175 4.350 0.004 0.000 0.285 50 E C 1.064 177.682 176.600 0.030 0.000 0.972 50 E CA -0.013 56.396 56.400 0.015 0.000 0.915 50 E CB -1.503 28.199 29.700 0.004 0.000 1.466 50 E HN 0.155 nan 8.360 nan 0.000 0.432 51 V N -0.164 119.772 119.914 0.036 0.000 2.453 51 V HA -0.074 4.048 4.120 0.004 0.000 0.247 51 V C 1.290 177.433 176.094 0.082 0.000 1.048 51 V CA 1.507 63.837 62.300 0.050 0.000 1.049 51 V CB -0.127 31.719 31.823 0.039 0.000 0.672 51 V HN 0.183 nan 8.190 nan 0.000 0.457 52 L N 0.292 121.573 121.223 0.097 0.000 2.313 52 L HA 0.540 4.883 4.340 0.004 0.000 0.268 52 L C -0.139 176.814 176.870 0.138 0.000 1.010 52 L CA -0.614 54.322 54.840 0.160 0.000 0.814 52 L CB 1.744 43.937 42.059 0.223 0.000 1.304 52 L HN 0.294 nan 8.230 nan 0.000 0.441 53 E N 0.487 120.783 120.200 0.160 0.000 2.244 53 E HA 0.402 4.755 4.350 0.004 0.000 0.266 53 E C -1.747 174.868 176.600 0.025 0.000 0.914 53 E CA -0.740 55.675 56.400 0.025 0.000 0.794 53 E CB 2.491 32.146 29.700 -0.075 0.000 1.210 53 E HN 0.467 nan 8.360 nan 0.000 0.414 54 Y N 1.447 121.523 120.300 -0.373 0.000 2.468 54 Y HA 0.531 5.083 4.550 0.004 0.000 0.342 54 Y C -1.773 173.759 175.900 -0.613 0.000 1.021 54 Y CA -0.770 57.080 58.100 -0.416 0.000 1.079 54 Y CB 1.414 39.701 38.460 -0.289 0.000 1.226 54 Y HN 0.638 nan 8.280 nan 0.000 0.460 55 W N 2.894 123.747 121.300 -0.746 0.000 3.032 55 W HA 0.552 5.213 4.660 0.001 0.000 0.335 55 W C -0.672 175.396 176.519 -0.752 0.000 1.154 55 W CA -0.987 56.043 57.345 -0.525 0.000 1.204 55 W CB 1.707 30.991 29.460 -0.293 0.000 1.416 55 W HN 0.470 nan 8.180 nan 0.000 0.521 56 S N 1.518 117.106 115.700 -0.188 0.000 2.565 56 S HA 0.618 5.091 4.470 0.004 0.000 0.274 56 S C -0.456 174.151 174.600 0.012 0.000 1.309 56 S CA -0.145 57.989 58.200 -0.110 0.000 1.043 56 S CB 0.896 64.090 63.200 -0.011 0.000 0.939 56 S HN 0.441 nan 8.310 nan 0.000 0.504 57 S N 3.301 119.022 115.700 0.036 0.000 2.737 57 S HA 0.588 5.061 4.470 0.004 0.000 0.269 57 S C 0.411 175.070 174.600 0.098 0.000 1.150 57 S CA 0.260 58.508 58.200 0.081 0.000 1.077 57 S CB -0.007 63.270 63.200 0.128 0.000 1.075 57 S HN 1.752 nan 8.310 nan 0.000 0.476 58 G N 4.196 113.034 108.800 0.065 0.000 2.622 58 G HA2 -0.340 3.623 3.960 0.004 0.000 0.307 58 G HA3 -0.340 3.623 3.960 0.004 0.000 0.307 58 G C 1.013 175.940 174.900 0.045 0.000 1.226 58 G CA 0.878 46.007 45.100 0.050 0.000 0.997 58 G HN 1.905 nan 8.290 nan 0.000 0.551 59 S N -0.644 115.079 115.700 0.038 0.000 2.631 59 S HA 0.491 4.964 4.470 0.004 0.000 0.217 59 S C 0.865 175.497 174.600 0.053 0.000 0.958 59 S CA 1.569 59.790 58.200 0.036 0.000 0.920 59 S CB 0.345 63.559 63.200 0.023 0.000 0.776 59 S HN 1.348 nan 8.310 nan 0.000 0.517 60 T N 1.266 115.867 114.554 0.079 0.000 2.573 60 T HA 0.659 5.012 4.350 0.004 0.000 0.259 60 T C -1.005 173.766 174.700 0.118 0.000 0.886 60 T CA 0.186 62.360 62.100 0.124 0.000 1.110 60 T CB 1.269 70.236 68.868 0.165 0.000 1.421 60 T HN 0.441 nan 8.240 nan 0.000 0.523 61 T N -0.221 114.446 114.554 0.187 0.000 2.896 61 T HA 0.795 5.148 4.350 0.004 0.000 0.297 61 T C -0.868 173.930 174.700 0.164 0.000 1.108 61 T CA -0.895 61.213 62.100 0.014 0.000 1.004 61 T CB 1.505 70.336 68.868 -0.062 0.000 1.159 61 T HN 0.601 nan 8.240 nan 0.000 0.499 62 M N 1.172 120.719 119.600 -0.089 0.000 2.593 62 M HA 0.615 5.097 4.480 0.004 0.000 0.290 62 M C -1.842 174.457 176.300 -0.002 0.000 1.244 62 M CA -0.871 54.491 55.300 0.104 0.000 0.857 62 M CB 2.665 35.223 32.600 -0.071 0.000 1.738 62 M HN 0.740 nan 8.290 nan 0.000 0.461 63 Y N -0.639 119.968 120.300 0.512 0.000 2.534 63 Y HA 0.821 5.373 4.550 0.003 0.000 0.345 63 Y C 0.174 176.412 175.900 0.562 0.000 1.031 63 Y CA -0.853 57.554 58.100 0.512 0.000 1.022 63 Y CB 2.591 41.241 38.460 0.316 0.000 1.292 63 Y HN 0.795 nan 8.280 nan 0.000 0.459 64 G N 1.153 110.332 108.800 0.632 0.000 2.682 64 G HA2 0.574 4.537 3.960 0.004 0.000 0.290 64 G HA3 0.574 4.537 3.960 0.004 0.000 0.290 64 G C -1.814 173.312 174.900 0.376 0.000 1.425 64 G CA -1.144 44.264 45.100 0.513 0.000 0.807 64 G HN 0.579 nan 8.290 nan 0.000 0.482 65 L N 0.544 121.943 121.223 0.294 0.000 2.456 65 L HA 0.233 4.575 4.340 0.004 0.000 0.272 65 L C 0.889 177.865 176.870 0.176 0.000 1.189 65 L CA -0.540 54.423 54.840 0.205 0.000 0.846 65 L CB 0.674 42.829 42.059 0.159 0.000 1.111 65 L HN 0.450 nan 8.230 nan 0.000 0.475 66 K N 1.877 122.354 120.400 0.129 0.000 2.511 66 K HA 0.162 4.485 4.320 0.004 0.000 0.280 66 K C 0.858 177.513 176.600 0.091 0.000 1.008 66 K CA 1.247 57.591 56.287 0.094 0.000 1.050 66 K CB 0.094 32.631 32.500 0.062 0.000 0.889 66 K HN 0.722 nan 8.250 nan 0.000 0.484 67 G N 2.425 111.280 108.800 0.091 0.000 2.234 67 G HA2 -0.334 3.629 3.960 0.004 0.000 0.235 67 G HA3 -0.334 3.629 3.960 0.004 0.000 0.235 67 G C 1.074 176.041 174.900 0.112 0.000 0.997 67 G CA 0.599 45.750 45.100 0.085 0.000 0.623 67 G HN 0.840 nan 8.290 nan 0.000 0.514 68 A N 0.608 123.517 122.820 0.148 0.000 1.933 68 A HA 0.327 4.650 4.320 0.004 0.000 0.218 68 A C 2.800 180.479 177.584 0.158 0.000 1.175 68 A CA 2.399 54.522 52.037 0.143 0.000 0.628 68 A CB -1.049 18.051 19.000 0.166 0.000 0.814 68 A HN 1.657 nan 8.150 nan 0.000 0.444 69 G N -0.214 108.752 108.800 0.277 0.000 2.421 69 G HA2 -0.234 3.729 3.960 0.004 0.000 0.216 69 G HA3 -0.234 3.729 3.960 0.004 0.000 0.216 69 G C 1.674 176.689 174.900 0.191 0.000 1.171 69 G CA 1.046 46.345 45.100 0.332 0.000 0.775 69 G HN 0.527 nan 8.290 nan 0.000 0.543 70 K N 0.078 120.571 120.400 0.154 0.000 2.097 70 K HA -0.082 4.240 4.320 0.004 0.000 0.205 70 K C 2.551 179.190 176.600 0.066 0.000 1.050 70 K CA 1.328 57.672 56.287 0.096 0.000 0.938 70 K CB -0.137 32.406 32.500 0.073 0.000 0.718 70 K HN 0.477 nan 8.250 nan 0.000 0.442 71 Q N 1.084 120.923 119.800 0.066 0.000 2.079 71 Q HA -0.103 4.240 4.340 0.004 0.000 0.200 71 Q C 1.886 177.903 176.000 0.029 0.000 0.974 71 Q CA 1.667 57.496 55.803 0.043 0.000 0.840 71 Q CB -0.110 28.654 28.738 0.043 0.000 0.898 71 Q HN 0.254 nan 8.270 nan 0.000 0.430 72 A N 0.492 123.328 122.820 0.027 0.000 1.930 72 A HA 0.034 4.356 4.320 0.004 0.000 0.217 72 A C 2.307 179.890 177.584 -0.002 0.000 1.175 72 A CA 1.416 53.452 52.037 -0.002 0.000 0.627 72 A CB -1.027 17.954 19.000 -0.031 0.000 0.815 72 A HN 0.572 nan 8.150 nan 0.000 0.443 73 A N 0.089 122.919 122.820 0.017 0.000 1.902 73 A HA 0.155 4.477 4.320 0.004 0.000 0.217 73 A C 2.499 180.091 177.584 0.013 0.000 1.181 73 A CA 2.015 54.062 52.037 0.017 0.000 0.623 73 A CB -1.055 17.969 19.000 0.040 0.000 0.818 73 A HN 1.073 nan 8.150 nan 0.000 0.443 74 A N -1.641 121.190 122.820 0.018 0.000 1.978 74 A HA 0.147 4.469 4.320 0.004 0.000 0.220 74 A C 0.761 178.349 177.584 0.006 0.000 1.170 74 A CA 1.861 53.906 52.037 0.014 0.000 0.636 74 A CB -0.292 18.718 19.000 0.017 0.000 0.810 74 A HN 0.665 nan 8.150 nan 0.000 0.448 75 E N 0.000 120.202 120.200 0.003 0.000 2.725 75 E HA 0.000 4.353 4.350 0.004 0.000 0.291 75 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 75 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 75 E HN 0.000 nan 8.360 nan 0.000 0.440