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 1ufl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLIVAIVRP EKLNEVLKAL FQAEVRGLTL SRVQGHXXXX XXXXXXXXXX DATA SEQUENCE XXXELHEKVR LEIGVSEPFV KPTVEAILKA ARTGEVGDGK IFVLPVEKVY DATA SEQUENCE RIRTGEEDEA AVT 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 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.044 0.000 1.302 2 K N 1.758 122.163 120.400 0.008 0.000 2.306 2 K HA 0.897 5.216 4.320 -0.002 0.000 0.236 2 K C -1.441 175.169 176.600 0.017 0.000 1.013 2 K CA -0.659 55.637 56.287 0.016 0.000 0.857 2 K CB 2.039 34.558 32.500 0.031 0.000 1.214 2 K HN 0.723 nan 8.250 nan 0.000 0.449 3 L N 2.524 123.761 121.223 0.024 0.000 2.316 3 L HA 0.536 4.875 4.340 -0.002 0.000 0.280 3 L C -1.503 175.397 176.870 0.050 0.000 1.006 3 L CA -0.227 54.630 54.840 0.028 0.000 0.836 3 L CB 0.765 42.835 42.059 0.019 0.000 1.221 3 L HN 0.540 nan 8.230 nan 0.000 0.418 4 I N 6.001 126.604 120.570 0.056 0.000 2.312 4 I HA 0.358 4.527 4.170 -0.002 0.000 0.290 4 I C -0.599 175.573 176.117 0.092 0.000 1.008 4 I CA -0.778 60.569 61.300 0.079 0.000 1.226 4 I CB 1.525 39.565 38.000 0.066 0.000 1.371 4 I HN 0.226 nan 8.210 nan 0.000 0.468 5 V N 6.233 126.233 119.914 0.143 0.000 2.328 5 V HA 0.618 4.737 4.120 -0.002 0.000 0.278 5 V C 0.313 176.547 176.094 0.234 0.000 1.021 5 V CA -0.417 61.979 62.300 0.160 0.000 0.838 5 V CB 1.273 33.173 31.823 0.128 0.000 0.999 5 V HN 0.827 nan 8.190 nan 0.000 0.447 6 A N 6.785 129.695 122.820 0.150 0.000 2.331 6 A HA 0.861 5.180 4.320 -0.002 0.000 0.320 6 A C -0.745 176.906 177.584 0.112 0.000 1.138 6 A CA -0.550 51.559 52.037 0.120 0.000 0.790 6 A CB 0.896 19.936 19.000 0.067 0.000 1.206 6 A HN 0.607 nan 8.150 nan 0.000 0.470 7 I N 4.083 124.721 120.570 0.115 0.000 2.330 7 I HA 0.457 4.626 4.170 -0.002 0.000 0.289 7 I C 0.120 176.271 176.117 0.057 0.000 1.001 7 I CA -0.336 61.023 61.300 0.099 0.000 1.193 7 I CB 0.611 38.693 38.000 0.135 0.000 1.345 7 I HN 0.523 nan 8.210 nan 0.000 0.461 8 V N 4.306 124.249 119.914 0.048 0.000 3.141 8 V HA 0.648 4.767 4.120 -0.002 0.000 0.312 8 V C 0.063 176.175 176.094 0.030 0.000 1.157 8 V CA -1.347 60.972 62.300 0.031 0.000 1.041 8 V CB 1.988 33.827 31.823 0.027 0.000 1.071 8 V HN 0.644 nan 8.190 nan 0.000 0.441 9 R N 1.645 122.157 120.500 0.019 0.000 2.543 9 R HA 0.297 4.636 4.340 -0.002 0.000 0.277 9 R C -1.872 174.441 176.300 0.022 0.000 1.074 9 R CA -1.053 55.058 56.100 0.018 0.000 1.076 9 R CB 0.585 30.889 30.300 0.005 0.000 0.993 9 R HN 0.552 nan 8.270 nan 0.000 0.459 10 P HA -0.251 nan 4.420 nan 0.000 0.214 10 P C 0.947 178.257 177.300 0.018 0.000 1.163 10 P CA 1.268 64.382 63.100 0.023 0.000 0.883 10 P CB 0.120 31.835 31.700 0.026 0.000 0.788 11 E N 0.334 120.543 120.200 0.015 0.000 2.209 11 E HA -0.214 4.135 4.350 -0.002 0.000 0.196 11 E C 0.956 177.562 176.600 0.011 0.000 0.993 11 E CA 1.409 57.816 56.400 0.011 0.000 0.819 11 E CB -0.839 28.866 29.700 0.008 0.000 0.745 11 E HN 0.248 nan 8.360 nan 0.000 0.477 12 K N 0.410 120.817 120.400 0.012 0.000 2.397 12 K HA 0.143 4.462 4.320 -0.002 0.000 0.202 12 K C 1.686 178.297 176.600 0.019 0.000 1.022 12 K CA -0.249 56.046 56.287 0.013 0.000 1.141 12 K CB 0.187 32.693 32.500 0.010 0.000 0.857 12 K HN 0.091 nan 8.250 nan 0.000 0.514 13 L N 2.057 123.292 121.223 0.020 0.000 1.955 13 L HA -0.204 4.135 4.340 -0.002 0.000 0.213 13 L C 1.268 178.153 176.870 0.025 0.000 1.072 13 L CA 2.049 56.903 54.840 0.023 0.000 0.755 13 L CB -0.809 41.263 42.059 0.021 0.000 0.888 13 L HN 0.111 nan 8.230 nan 0.000 0.432 14 N N -0.057 118.654 118.700 0.020 0.000 2.137 14 N HA -0.211 4.528 4.740 -0.002 0.000 0.190 14 N C 1.626 177.153 175.510 0.028 0.000 1.017 14 N CA 1.785 54.846 53.050 0.019 0.000 0.859 14 N CB -0.243 38.250 38.487 0.009 0.000 1.002 14 N HN 0.564 nan 8.380 nan 0.000 0.428 15 E N -0.130 120.087 120.200 0.028 0.000 2.153 15 E HA -0.121 4.228 4.350 -0.002 0.000 0.194 15 E C 1.699 178.327 176.600 0.047 0.000 0.988 15 E CA 0.963 57.384 56.400 0.035 0.000 0.811 15 E CB -0.027 29.689 29.700 0.026 0.000 0.746 15 E HN 0.184 nan 8.360 nan 0.000 0.466 16 V N 1.546 121.485 119.914 0.043 0.000 2.346 16 V HA -0.197 3.922 4.120 -0.002 0.000 0.244 16 V C 2.333 178.468 176.094 0.067 0.000 1.037 16 V CA 1.193 63.523 62.300 0.049 0.000 1.029 16 V CB -0.448 31.398 31.823 0.039 0.000 0.663 16 V HN 0.227 nan 8.190 nan 0.000 0.454 17 L N -0.287 120.973 121.223 0.062 0.000 2.129 17 L HA -0.262 4.077 4.340 -0.002 0.000 0.212 17 L C 2.572 179.518 176.870 0.127 0.000 1.087 17 L CA 1.751 56.636 54.840 0.076 0.000 0.757 17 L CB -0.666 41.421 42.059 0.047 0.000 0.896 17 L HN 0.334 nan 8.230 nan 0.000 0.434 18 K N -0.068 120.405 120.400 0.121 0.000 2.001 18 K HA -0.108 4.211 4.320 -0.002 0.000 0.208 18 K C 2.278 179.041 176.600 0.271 0.000 1.048 18 K CA 1.325 57.735 56.287 0.205 0.000 0.932 18 K CB -0.284 32.296 32.500 0.134 0.000 0.715 18 K HN 0.268 nan 8.250 nan 0.000 0.437 19 A N 1.268 124.174 122.820 0.144 0.000 1.972 19 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 19 A C 2.071 179.696 177.584 0.069 0.000 1.169 19 A CA 1.288 53.378 52.037 0.088 0.000 0.635 19 A CB -0.544 18.489 19.000 0.055 0.000 0.810 19 A HN 0.166 nan 8.150 nan 0.000 0.446 20 L N -1.817 119.466 121.223 0.099 0.000 2.131 20 L HA -0.061 4.278 4.340 -0.002 0.000 0.206 20 L C 2.446 179.374 176.870 0.098 0.000 1.087 20 L CA 1.199 56.090 54.840 0.085 0.000 0.767 20 L CB -0.517 41.594 42.059 0.087 0.000 0.917 20 L HN 0.577 nan 8.230 nan 0.000 0.441 21 F N 1.112 121.076 119.950 0.025 0.000 2.126 21 F HA -0.259 4.267 4.527 -0.002 0.000 0.299 21 F C 2.391 178.209 175.800 0.030 0.000 1.096 21 F CA 1.649 59.662 58.000 0.022 0.000 1.255 21 F CB -0.446 38.563 39.000 0.016 0.000 0.997 21 F HN 0.044 nan 8.300 nan 0.000 0.479 22 Q N 0.284 119.742 119.800 -0.569 0.000 2.172 22 Q HA 0.042 4.381 4.340 -0.002 0.000 0.200 22 Q C 2.235 178.071 176.000 -0.272 0.000 0.964 22 Q CA 0.949 56.369 55.803 -0.639 0.000 0.855 22 Q CB -0.372 28.170 28.738 -0.327 0.000 0.918 22 Q HN 0.548 nan 8.270 nan 0.000 0.444 23 A N 0.832 123.585 122.820 -0.112 0.000 2.248 23 A HA -0.127 4.192 4.320 -0.002 0.000 0.210 23 A C 0.164 177.791 177.584 0.070 0.000 1.174 23 A CA 0.724 52.762 52.037 0.002 0.000 0.750 23 A CB -0.268 18.759 19.000 0.045 0.000 0.780 23 A HN 0.464 nan 8.150 nan 0.000 0.478 24 E N -2.151 118.030 120.200 -0.032 0.000 2.957 24 E HA -0.132 4.217 4.350 -0.002 0.000 0.287 24 E C -0.493 176.089 176.600 -0.029 0.000 0.976 24 E CA 0.407 56.802 56.400 -0.009 0.000 0.907 24 E CB -2.226 27.544 29.700 0.117 0.000 1.456 24 E HN 0.333 nan 8.360 nan 0.000 0.421 25 V N 0.428 120.343 119.914 0.001 0.000 2.614 25 V HA 0.195 4.314 4.120 -0.002 0.000 0.291 25 V C 1.121 177.223 176.094 0.014 0.000 1.049 25 V CA 0.560 62.858 62.300 -0.004 0.000 1.038 25 V CB 1.432 33.275 31.823 0.033 0.000 0.980 25 V HN 0.171 nan 8.190 nan 0.000 0.481 26 R N 1.906 122.398 120.500 -0.013 0.000 2.572 26 R HA 0.415 4.754 4.340 -0.002 0.000 0.370 26 R C 0.196 176.499 176.300 0.005 0.000 1.005 26 R CA 0.327 56.432 56.100 0.007 0.000 1.146 26 R CB 1.312 31.605 30.300 -0.012 0.000 1.390 26 R HN 0.873 nan 8.270 nan 0.000 0.553 27 G N 0.705 109.506 108.800 0.001 0.000 2.734 27 G HA2 0.519 4.478 3.960 -0.002 0.000 0.293 27 G HA3 0.519 4.478 3.960 -0.002 0.000 0.293 27 G C -1.912 172.993 174.900 0.009 0.000 1.422 27 G CA -0.495 44.607 45.100 0.004 0.000 1.177 27 G HN 0.075 nan 8.290 nan 0.000 0.565 28 L N -0.781 120.452 121.223 0.017 0.000 2.724 28 L HA 0.941 5.280 4.340 -0.002 0.000 0.258 28 L C -0.339 176.544 176.870 0.021 0.000 0.967 28 L CA -0.870 53.982 54.840 0.021 0.000 0.891 28 L CB 1.406 43.483 42.059 0.029 0.000 1.456 28 L HN 0.806 nan 8.230 nan 0.000 0.416 29 T N 0.339 114.906 114.554 0.022 0.000 2.924 29 T HA 0.928 5.277 4.350 -0.002 0.000 0.291 29 T C -0.681 174.034 174.700 0.024 0.000 1.045 29 T CA -0.463 61.649 62.100 0.021 0.000 1.015 29 T CB 1.803 70.681 68.868 0.018 0.000 1.103 29 T HN 1.697 nan 8.240 nan 0.000 0.496 30 L N -0.735 120.501 121.223 0.022 0.000 2.424 30 L HA 0.985 5.324 4.340 -0.002 0.000 0.258 30 L C -0.680 176.203 176.870 0.021 0.000 0.995 30 L CA -0.727 54.128 54.840 0.025 0.000 0.821 30 L CB 2.093 44.167 42.059 0.026 0.000 1.383 30 L HN 1.121 nan 8.230 nan 0.000 0.410 31 S N 0.296 116.010 115.700 0.023 0.000 2.588 31 S HA 0.799 5.268 4.470 -0.002 0.000 0.269 31 S C -1.187 173.428 174.600 0.025 0.000 1.157 31 S CA -1.160 57.053 58.200 0.021 0.000 0.824 31 S CB 1.763 64.974 63.200 0.017 0.000 1.126 31 S HN 0.778 nan 8.310 nan 0.000 0.464 32 R N 0.942 121.455 120.500 0.023 0.000 2.349 32 R HA 0.778 5.117 4.340 -0.002 0.000 0.299 32 R C 0.183 176.500 176.300 0.028 0.000 1.027 32 R CA -0.610 55.506 56.100 0.026 0.000 0.958 32 R CB 0.713 31.027 30.300 0.023 0.000 1.047 32 R HN 0.982 nan 8.270 nan 0.000 0.468 33 V N -0.767 119.169 119.914 0.036 0.000 3.167 33 V HA 0.580 4.699 4.120 -0.002 0.000 0.310 33 V C -0.842 175.282 176.094 0.050 0.000 1.207 33 V CA -1.122 61.202 62.300 0.040 0.000 1.059 33 V CB 2.455 34.305 31.823 0.044 0.000 1.079 33 V HN 0.598 nan 8.190 nan 0.000 0.446 34 Q N 0.687 120.520 119.800 0.055 0.000 2.309 34 Q HA 0.630 4.969 4.340 -0.002 0.000 0.270 34 Q C 0.125 176.185 176.000 0.099 0.000 1.023 34 Q CA -0.212 55.632 55.803 0.069 0.000 0.758 34 Q CB 2.031 30.797 28.738 0.048 0.000 1.247 34 Q HN 1.203 nan 8.270 nan 0.000 0.455 35 G N 1.011 109.888 108.800 0.128 0.000 2.616 35 G HA2 0.239 4.198 3.960 -0.002 0.000 0.268 35 G HA3 0.239 4.198 3.960 -0.002 0.000 0.268 35 G C -0.580 174.448 174.900 0.214 0.000 1.213 35 G CA 0.289 45.484 45.100 0.159 0.000 0.926 35 G HN 0.605 nan 8.290 nan 0.000 0.523 55 L N 3.671 124.750 121.223 -0.240 0.000 2.399 55 L HA 0.591 4.930 4.340 -0.002 0.000 0.266 55 L C 0.338 176.900 176.870 -0.514 0.000 1.114 55 L CA -0.293 54.422 54.840 -0.209 0.000 0.804 55 L CB 0.798 42.819 42.059 -0.064 0.000 1.146 55 L HN 0.605 nan 8.230 nan 0.000 0.451 56 H N 0.345 119.422 119.070 0.012 0.000 2.895 56 H HA 0.281 4.836 4.556 -0.002 0.000 0.373 56 H C -0.831 174.508 175.328 0.019 0.000 1.174 56 H CA -0.740 55.312 56.048 0.007 0.000 1.144 56 H CB 2.337 32.096 29.762 -0.005 0.000 1.793 56 H HN 0.409 nan 8.280 nan 0.000 0.551 57 E N 2.104 122.388 120.200 0.140 0.000 2.290 57 E HA 0.218 4.567 4.350 -0.002 0.000 0.277 57 E C -0.674 175.976 176.600 0.082 0.000 1.035 57 E CA -0.092 56.359 56.400 0.084 0.000 0.873 57 E CB 0.358 30.096 29.700 0.064 0.000 1.029 57 E HN 0.283 nan 8.360 nan 0.000 0.419 58 K N 2.059 122.500 120.400 0.067 0.000 2.532 58 K HA 0.445 4.764 4.320 -0.002 0.000 0.265 58 K C -1.362 175.268 176.600 0.051 0.000 0.948 58 K CA -0.920 55.403 56.287 0.060 0.000 0.842 58 K CB 1.962 34.505 32.500 0.073 0.000 1.392 58 K HN 0.240 nan 8.250 nan 0.000 0.436 59 V N 1.818 121.760 119.914 0.046 0.000 2.398 59 V HA 0.431 4.550 4.120 -0.002 0.000 0.286 59 V C 0.211 176.335 176.094 0.050 0.000 1.026 59 V CA -0.837 61.489 62.300 0.042 0.000 0.868 59 V CB 1.452 33.296 31.823 0.036 0.000 0.982 59 V HN 0.551 nan 8.190 nan 0.000 0.443 60 R N 4.974 125.503 120.500 0.048 0.000 2.229 60 R HA 0.618 4.957 4.340 -0.002 0.000 0.332 60 R C -1.260 175.069 176.300 0.049 0.000 0.989 60 R CA -0.481 55.652 56.100 0.056 0.000 0.842 60 R CB 0.643 30.973 30.300 0.050 0.000 1.119 60 R HN 0.696 nan 8.270 nan 0.000 0.456 61 L N 3.090 124.346 121.223 0.057 0.000 2.334 61 L HA 0.457 4.796 4.340 -0.002 0.000 0.275 61 L C -0.166 176.736 176.870 0.053 0.000 1.036 61 L CA -0.469 54.401 54.840 0.050 0.000 0.807 61 L CB 1.803 43.892 42.059 0.050 0.000 1.231 61 L HN 0.647 nan 8.230 nan 0.000 0.438 62 E N 2.919 123.144 120.200 0.042 0.000 2.409 62 E HA 0.432 4.781 4.350 -0.002 0.000 0.259 62 E C -1.642 174.977 176.600 0.032 0.000 0.932 62 E CA -0.537 55.886 56.400 0.038 0.000 0.809 62 E CB 1.151 30.867 29.700 0.028 0.000 1.341 62 E HN 0.350 nan 8.360 nan 0.000 0.405 63 I N 2.660 123.251 120.570 0.035 0.000 2.378 63 I HA 0.424 4.593 4.170 -0.002 0.000 0.291 63 I C 0.588 176.717 176.117 0.020 0.000 0.992 63 I CA -0.473 60.843 61.300 0.026 0.000 1.154 63 I CB 2.096 40.115 38.000 0.032 0.000 1.315 63 I HN 0.471 nan 8.210 nan 0.000 0.448 64 G N 5.579 114.382 108.800 0.005 0.000 2.319 64 G HA2 0.604 4.563 3.960 -0.002 0.000 0.308 64 G HA3 0.604 4.563 3.960 -0.002 0.000 0.308 64 G C -0.589 174.300 174.900 -0.018 0.000 1.117 64 G CA -0.459 44.638 45.100 -0.005 0.000 0.903 64 G HN 0.644 nan 8.290 nan 0.000 0.436 65 V N 0.622 120.533 119.914 -0.005 0.000 2.876 65 V HA 0.881 5.000 4.120 -0.002 0.000 0.312 65 V C 0.078 176.179 176.094 0.011 0.000 1.085 65 V CA -0.789 61.506 62.300 -0.009 0.000 0.945 65 V CB 1.663 33.514 31.823 0.047 0.000 1.017 65 V HN 0.931 nan 8.190 nan 0.000 0.428 66 S N 2.126 117.828 115.700 0.004 0.000 2.601 66 S HA 0.383 4.852 4.470 -0.002 0.000 0.271 66 S C 0.853 175.538 174.600 0.143 0.000 1.305 66 S CA -0.254 57.975 58.200 0.049 0.000 1.022 66 S CB 1.226 64.439 63.200 0.021 0.000 0.940 66 S HN 0.876 nan 8.310 nan 0.000 0.525 67 E N 1.641 121.899 120.200 0.097 0.000 2.181 67 E HA -0.221 4.128 4.350 -0.002 0.000 0.225 67 E C -0.729 175.932 176.600 0.102 0.000 1.073 67 E CA 2.097 58.548 56.400 0.084 0.000 0.916 67 E CB -2.711 27.020 29.700 0.052 0.000 0.793 67 E HN 0.604 nan 8.360 nan 0.000 0.472 68 P HA -0.139 nan 4.420 nan 0.000 0.217 68 P C 1.110 178.329 177.300 -0.135 0.000 1.148 68 P CA 1.215 64.329 63.100 0.022 0.000 0.828 68 P CB -0.175 31.582 31.700 0.096 0.000 0.783 69 F N -2.518 117.423 119.950 -0.014 0.000 2.749 69 F HA 0.053 4.580 4.527 -0.001 0.000 0.300 69 F C 2.037 177.830 175.800 -0.011 0.000 1.103 69 F CA -0.000 57.990 58.000 -0.015 0.000 1.342 69 F CB -1.179 37.811 39.000 -0.016 0.000 1.098 69 F HN -0.289 nan 8.300 nan 0.000 0.586 70 V N 0.437 120.433 119.914 0.137 0.000 2.223 70 V HA -0.336 3.783 4.120 -0.002 0.000 0.244 70 V C 2.569 178.687 176.094 0.040 0.000 1.045 70 V CA 2.197 64.546 62.300 0.080 0.000 1.000 70 V CB -0.642 31.215 31.823 0.057 0.000 0.635 70 V HN 0.180 nan 8.190 nan 0.000 0.445 71 K N 0.594 120.999 120.400 0.010 0.000 2.059 71 K HA -0.200 4.119 4.320 -0.002 0.000 0.212 71 K C -0.177 176.413 176.600 -0.017 0.000 1.050 71 K CA 2.278 58.558 56.287 -0.011 0.000 0.927 71 K CB -1.309 31.173 32.500 -0.030 0.000 0.714 71 K HN 0.417 nan 8.250 nan 0.000 0.447 72 P HA -0.062 nan 4.420 nan 0.000 0.218 72 P C 0.620 177.922 177.300 0.004 0.000 1.149 72 P CA 1.315 64.392 63.100 -0.038 0.000 0.817 72 P CB 0.145 31.786 31.700 -0.098 0.000 0.785 73 T N -1.334 113.243 114.554 0.039 0.000 2.896 73 T HA -0.031 4.318 4.350 -0.002 0.000 0.263 73 T C 1.815 176.533 174.700 0.031 0.000 1.050 73 T CA 0.747 62.878 62.100 0.051 0.000 1.140 73 T CB -0.815 68.101 68.868 0.080 0.000 0.877 73 T HN -0.109 nan 8.240 nan 0.000 0.457 74 V N 1.757 121.684 119.914 0.022 0.000 2.515 74 V HA -0.136 3.983 4.120 -0.002 0.000 0.250 74 V C 2.422 178.516 176.094 -0.000 0.000 1.058 74 V CA 1.570 63.876 62.300 0.009 0.000 1.064 74 V CB -0.513 31.311 31.823 0.002 0.000 0.675 74 V HN 0.551 nan 8.190 nan 0.000 0.461 75 E N 0.491 120.689 120.200 -0.004 0.000 2.047 75 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 75 E C 2.346 178.944 176.600 -0.004 0.000 0.987 75 E CA 1.260 57.654 56.400 -0.009 0.000 0.799 75 E CB -0.364 29.326 29.700 -0.016 0.000 0.752 75 E HN 0.582 nan 8.360 nan 0.000 0.449 76 A N 1.154 123.975 122.820 0.002 0.000 1.972 76 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 76 A C 2.152 179.745 177.584 0.014 0.000 1.169 76 A CA 1.105 53.147 52.037 0.008 0.000 0.635 76 A CB -0.536 18.473 19.000 0.014 0.000 0.810 76 A HN 0.137 nan 8.150 nan 0.000 0.446 77 I N -0.730 119.849 120.570 0.015 0.000 2.235 77 I HA -0.193 3.976 4.170 -0.002 0.000 0.241 77 I C 2.373 178.492 176.117 0.004 0.000 1.085 77 I CA 0.849 62.158 61.300 0.015 0.000 1.378 77 I CB -0.424 37.586 38.000 0.017 0.000 1.076 77 I HN 0.267 nan 8.210 nan 0.000 0.415 78 L N 0.910 122.131 121.223 -0.004 0.000 1.990 78 L HA -0.297 4.042 4.340 -0.002 0.000 0.213 78 L C 2.712 179.577 176.870 -0.008 0.000 1.072 78 L CA 1.724 56.557 54.840 -0.012 0.000 0.755 78 L CB -0.701 41.347 42.059 -0.018 0.000 0.889 78 L HN 0.259 nan 8.230 nan 0.000 0.432 79 K N 0.319 120.716 120.400 -0.005 0.000 1.991 79 K HA -0.236 4.083 4.320 -0.002 0.000 0.212 79 K C 2.105 178.706 176.600 0.002 0.000 1.049 79 K CA 1.715 58.000 56.287 -0.002 0.000 0.932 79 K CB -0.200 32.300 32.500 -0.001 0.000 0.717 79 K HN 0.279 nan 8.250 nan 0.000 0.441 80 A N 0.519 123.344 122.820 0.008 0.000 1.972 80 A HA -0.060 4.259 4.320 -0.002 0.000 0.219 80 A C 2.076 179.667 177.584 0.010 0.000 1.169 80 A CA 1.905 53.951 52.037 0.014 0.000 0.635 80 A CB -0.444 18.570 19.000 0.024 0.000 0.810 80 A HN 0.522 nan 8.150 nan 0.000 0.446 81 A N -1.349 121.474 122.820 0.006 0.000 2.303 81 A HA 0.274 4.593 4.320 -0.002 0.000 0.217 81 A C 1.255 178.836 177.584 -0.005 0.000 1.205 81 A CA -0.109 51.930 52.037 0.002 0.000 0.875 81 A CB -0.119 18.883 19.000 0.003 0.000 0.910 81 A HN 0.421 nan 8.150 nan 0.000 0.501 82 R N 0.895 121.391 120.500 -0.008 0.000 2.389 82 R HA 0.270 4.609 4.340 -0.002 0.000 0.295 82 R C 0.728 177.022 176.300 -0.011 0.000 1.075 82 R CA 0.983 57.075 56.100 -0.013 0.000 1.005 82 R CB 0.479 30.771 30.300 -0.014 0.000 0.987 82 R HN 0.292 nan 8.270 nan 0.000 0.452 83 T N -0.091 114.454 114.554 -0.015 0.000 2.969 83 T HA 0.262 4.611 4.350 -0.002 0.000 0.258 83 T C 1.159 175.849 174.700 -0.017 0.000 0.962 83 T CA 0.381 62.472 62.100 -0.014 0.000 0.903 83 T CB 0.829 69.687 68.868 -0.016 0.000 1.177 83 T HN 0.750 nan 8.240 nan 0.000 0.511 84 G N 1.807 110.595 108.800 -0.020 0.000 2.397 84 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.211 84 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.211 84 G C -0.008 174.877 174.900 -0.025 0.000 1.077 84 G CA -0.045 45.042 45.100 -0.021 0.000 0.649 84 G HN 0.691 nan 8.290 nan 0.000 0.511 85 E N 1.027 121.209 120.200 -0.029 0.000 2.410 85 E HA 0.435 4.784 4.350 -0.002 0.000 0.255 85 E C 0.969 177.541 176.600 -0.046 0.000 1.194 85 E CA -0.124 56.254 56.400 -0.038 0.000 0.955 85 E CB 1.099 30.773 29.700 -0.043 0.000 0.988 85 E HN 0.864 nan 8.360 nan 0.000 0.461 86 V N -1.322 118.559 119.914 -0.056 0.000 2.740 86 V HA 0.431 4.550 4.120 -0.002 0.000 0.303 86 V C 1.060 177.101 176.094 -0.089 0.000 1.054 86 V CA 0.151 62.413 62.300 -0.063 0.000 1.106 86 V CB 0.183 31.967 31.823 -0.065 0.000 0.957 86 V HN 0.963 nan 8.190 nan 0.000 0.486 87 G N 2.265 111.022 108.800 -0.072 0.000 2.130 87 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.216 87 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.216 87 G C 0.216 175.086 174.900 -0.050 0.000 0.999 87 G CA 0.248 45.302 45.100 -0.077 0.000 0.686 87 G HN 0.806 nan 8.290 nan 0.000 0.515 88 D N 0.391 120.767 120.400 -0.039 0.000 2.219 88 D HA 0.354 4.993 4.640 -0.002 0.000 0.205 88 D C 1.820 178.110 176.300 -0.016 0.000 0.970 88 D CA 2.530 56.514 54.000 -0.027 0.000 0.851 88 D CB 0.021 40.804 40.800 -0.028 0.000 0.943 88 D HN 1.713 nan 8.370 nan 0.000 0.488 89 G N -0.562 108.228 108.800 -0.016 0.000 2.422 89 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.607 89 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.607 89 G C -0.970 173.905 174.900 -0.042 0.000 1.270 89 G CA -0.747 44.351 45.100 -0.003 0.000 0.992 89 G HN 0.111 nan 8.290 nan 0.000 0.499 90 K N -1.043 119.322 120.400 -0.058 0.000 2.480 90 K HA 0.745 5.064 4.320 -0.002 0.000 0.258 90 K C -0.938 175.527 176.600 -0.226 0.000 0.990 90 K CA -0.904 55.257 56.287 -0.210 0.000 0.857 90 K CB 2.575 34.840 32.500 -0.390 0.000 1.384 90 K HN 0.466 nan 8.250 nan 0.000 0.446 91 I N 2.019 122.379 120.570 -0.350 0.000 2.466 91 I HA 0.379 4.548 4.170 -0.002 0.000 0.289 91 I C -1.144 174.763 176.117 -0.351 0.000 1.026 91 I CA -0.695 60.485 61.300 -0.200 0.000 1.078 91 I CB 1.009 38.953 38.000 -0.094 0.000 1.249 91 I HN 0.364 nan 8.210 nan 0.000 0.429 92 F N 5.113 125.071 119.950 0.013 0.000 2.507 92 F HA 0.665 5.191 4.527 -0.002 0.000 0.327 92 F C -0.083 175.724 175.800 0.012 0.000 1.068 92 F CA -0.987 57.020 58.000 0.012 0.000 0.965 92 F CB 1.892 40.899 39.000 0.012 0.000 1.192 92 F HN -0.054 nan 8.300 nan 0.000 0.476 93 V N 4.001 124.034 119.914 0.199 0.000 2.483 93 V HA 0.503 4.622 4.120 -0.002 0.000 0.297 93 V C -0.490 175.666 176.094 0.103 0.000 1.027 93 V CA -0.705 61.665 62.300 0.116 0.000 0.855 93 V CB 1.639 33.504 31.823 0.070 0.000 0.995 93 V HN 0.534 nan 8.190 nan 0.000 0.424 94 L N 5.462 126.730 121.223 0.076 0.000 2.323 94 L HA 0.669 5.008 4.340 -0.002 0.000 0.265 94 L C -2.693 174.196 176.870 0.031 0.000 1.012 94 L CA -2.188 52.681 54.840 0.049 0.000 0.820 94 L CB 2.562 44.640 42.059 0.031 0.000 1.334 94 L HN 0.368 nan 8.230 nan 0.000 0.427 95 P HA 0.219 nan 4.420 nan 0.000 0.280 95 P C -1.035 176.268 177.300 0.005 0.000 1.244 95 P CA -0.263 62.844 63.100 0.012 0.000 0.784 95 P CB 1.191 32.898 31.700 0.011 0.000 0.913 96 V N 3.082 122.994 119.914 -0.003 0.000 2.540 96 V HA 0.190 4.309 4.120 -0.002 0.000 0.302 96 V C 1.310 177.391 176.094 -0.022 0.000 1.035 96 V CA -0.270 62.022 62.300 -0.013 0.000 0.873 96 V CB 1.710 33.519 31.823 -0.024 0.000 0.992 96 V HN 0.437 nan 8.190 nan 0.000 0.428 97 E N 2.733 122.921 120.200 -0.019 0.000 2.028 97 E HA 0.028 4.377 4.350 -0.002 0.000 0.190 97 E C -0.002 176.564 176.600 -0.057 0.000 0.984 97 E CA 1.384 57.772 56.400 -0.020 0.000 0.800 97 E CB 0.245 29.947 29.700 0.002 0.000 0.758 97 E HN 0.704 nan 8.360 nan 0.000 0.448 98 K N -1.781 118.563 120.400 -0.094 0.000 2.556 98 K HA 0.550 4.869 4.320 -0.002 0.000 0.274 98 K C -1.653 174.754 176.600 -0.321 0.000 0.966 98 K CA -0.683 55.456 56.287 -0.246 0.000 0.865 98 K CB 2.731 35.024 32.500 -0.345 0.000 1.444 98 K HN -0.191 nan 8.250 nan 0.000 0.433 99 V N 1.845 121.476 119.914 -0.471 0.000 2.588 99 V HA 0.500 4.619 4.120 -0.002 0.000 0.304 99 V C -1.584 174.223 176.094 -0.478 0.000 1.042 99 V CA -0.807 61.293 62.300 -0.334 0.000 0.877 99 V CB 1.144 32.868 31.823 -0.166 0.000 0.996 99 V HN 0.638 nan 8.190 nan 0.000 0.425 100 Y N 2.935 123.231 120.300 -0.006 0.000 2.331 100 Y HA 0.625 5.175 4.550 -0.001 0.000 0.334 100 Y C 0.288 176.183 175.900 -0.008 0.000 0.960 100 Y CA -0.874 57.222 58.100 -0.007 0.000 1.130 100 Y CB 1.683 40.140 38.460 -0.005 0.000 1.164 100 Y HN 0.696 nan 8.280 nan 0.000 0.458 101 R N 3.235 123.814 120.500 0.133 0.000 2.316 101 R HA 0.311 4.650 4.340 -0.002 0.000 0.314 101 R C -0.036 176.315 176.300 0.084 0.000 1.069 101 R CA 0.187 56.332 56.100 0.075 0.000 0.959 101 R CB 0.093 30.418 30.300 0.040 0.000 0.987 101 R HN 0.909 nan 8.270 nan 0.000 0.446 102 I N 3.302 123.908 120.570 0.060 0.000 2.179 102 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 102 I C 2.433 178.563 176.117 0.022 0.000 1.088 102 I CA 1.200 62.522 61.300 0.036 0.000 1.357 102 I CB -0.325 37.689 38.000 0.024 0.000 1.051 102 I HN 0.752 nan 8.210 nan 0.000 0.409 103 R N 0.463 120.975 120.500 0.021 0.000 2.113 103 R HA -0.202 4.137 4.340 -0.002 0.000 0.244 103 R C 1.996 178.305 176.300 0.014 0.000 1.142 103 R CA 2.397 58.505 56.100 0.014 0.000 0.953 103 R CB -0.139 30.168 30.300 0.012 0.000 0.860 103 R HN 0.311 nan 8.270 nan 0.000 0.438 104 T N -2.392 112.176 114.554 0.022 0.000 3.018 104 T HA 0.210 4.559 4.350 -0.002 0.000 0.246 104 T C 1.019 175.738 174.700 0.031 0.000 1.026 104 T CA 0.652 62.765 62.100 0.023 0.000 1.081 104 T CB 0.868 69.750 68.868 0.023 0.000 0.970 104 T HN 0.557 nan 8.240 nan 0.000 0.475 105 G N 2.592 111.421 108.800 0.049 0.000 2.195 105 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.246 105 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.246 105 G C -0.019 174.958 174.900 0.129 0.000 0.984 105 G CA 0.138 45.276 45.100 0.063 0.000 0.633 105 G HN 0.668 nan 8.290 nan 0.000 0.525 106 E N 0.934 121.193 120.200 0.100 0.000 2.392 106 E HA 0.474 4.823 4.350 -0.002 0.000 0.264 106 E C 0.035 176.698 176.600 0.106 0.000 1.024 106 E CA -0.304 56.150 56.400 0.092 0.000 0.903 106 E CB 1.369 31.095 29.700 0.043 0.000 0.963 106 E HN 0.467 nan 8.360 nan 0.000 0.432 107 E N 2.142 122.382 120.200 0.066 0.000 2.349 107 E HA -0.021 4.328 4.350 -0.002 0.000 0.265 107 E C 0.022 176.559 176.600 -0.106 0.000 1.064 107 E CA -0.410 55.943 56.400 -0.077 0.000 0.886 107 E CB 0.620 30.270 29.700 -0.084 0.000 1.036 107 E HN 0.544 nan 8.360 nan 0.000 0.413 108 D N 2.150 122.440 120.400 -0.184 0.000 3.987 108 D HA -0.337 4.302 4.640 -0.002 0.000 0.190 108 D C 1.193 177.443 176.300 -0.084 0.000 0.743 108 D CA 2.123 56.045 54.000 -0.130 0.000 0.901 108 D CB -0.533 40.199 40.800 -0.113 0.000 0.412 108 D HN 0.588 nan 8.370 nan 0.000 0.349 109 E N 0.823 120.983 120.200 -0.066 0.000 2.171 109 E HA -0.082 4.267 4.350 -0.002 0.000 0.197 109 E C 1.904 178.472 176.600 -0.053 0.000 0.997 109 E CA 1.762 58.126 56.400 -0.060 0.000 0.810 109 E CB -0.336 29.341 29.700 -0.038 0.000 0.738 109 E HN 0.495 nan 8.360 nan 0.000 0.467 110 A N 0.246 123.043 122.820 -0.038 0.000 2.168 110 A HA 0.204 4.523 4.320 -0.002 0.000 0.215 110 A C 1.870 179.440 177.584 -0.023 0.000 1.152 110 A CA 1.114 53.137 52.037 -0.023 0.000 0.716 110 A CB -0.083 18.912 19.000 -0.008 0.000 0.794 110 A HN 0.201 nan 8.150 nan 0.000 0.465 111 A N -0.351 122.448 122.820 -0.035 0.000 2.708 111 A HA 0.563 4.882 4.320 -0.002 0.000 0.293 111 A C -0.254 177.302 177.584 -0.046 0.000 1.303 111 A CA -0.082 51.938 52.037 -0.027 0.000 0.949 111 A CB -0.056 18.931 19.000 -0.021 0.000 1.121 111 A HN 0.348 nan 8.150 nan 0.000 0.542 112 V N -0.362 119.514 119.914 -0.065 0.000 2.752 112 V HA 0.538 4.656 4.120 -0.002 0.000 0.302 112 V C 0.136 176.163 176.094 -0.112 0.000 1.133 112 V CA -0.051 62.191 62.300 -0.096 0.000 0.919 112 V CB 1.129 32.871 31.823 -0.135 0.000 1.026 112 V HN 0.587 nan 8.190 nan 0.000 0.429 113 T N 0.000 114.492 114.554 -0.103 0.000 3.816 113 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 113 T CA 0.000 62.044 62.100 -0.094 0.000 1.349 113 T CB 0.000 68.775 68.868 -0.154 0.000 0.612 113 T HN 0.000 nan 8.240 nan 0.000 0.658