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 1zke_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFEKIRKILA DIEDSQNEIE MLLKLANLSL GDFIEIKRGS MDMPKGVNEA DATA SEQUENCE FFTQLSEEVE RLKELINALN KIKKGLLVFG S 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 0.000 176.459 176.300 0.264 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 F N 2.371 122.315 119.950 -0.009 0.000 2.293 2 F HA 0.021 4.549 4.527 0.001 0.000 0.300 2 F C 2.289 178.084 175.800 -0.007 0.000 1.086 2 F CA 1.793 59.788 58.000 -0.009 0.000 1.375 2 F CB -0.730 38.265 39.000 -0.009 0.000 1.045 2 F HN 0.372 nan 8.300 nan 0.000 0.516 3 E N 0.612 120.920 120.200 0.180 0.000 2.051 3 E HA -0.224 4.127 4.350 0.001 0.000 0.192 3 E C 2.086 178.724 176.600 0.062 0.000 0.991 3 E CA 1.327 57.781 56.400 0.091 0.000 0.799 3 E CB 0.061 29.799 29.700 0.063 0.000 0.748 3 E HN 0.347 nan 8.360 nan 0.000 0.449 4 K N 0.223 120.665 120.400 0.069 0.000 2.026 4 K HA -0.122 4.199 4.320 0.001 0.000 0.208 4 K C 2.283 178.903 176.600 0.033 0.000 1.048 4 K CA 1.374 57.688 56.287 0.046 0.000 0.929 4 K CB -0.154 32.374 32.500 0.047 0.000 0.713 4 K HN 0.205 nan 8.250 nan 0.000 0.439 5 I N 0.889 121.484 120.570 0.043 0.000 2.179 5 I HA -0.301 3.869 4.170 0.001 0.000 0.242 5 I C 2.464 178.561 176.117 -0.033 0.000 1.088 5 I CA 1.348 62.644 61.300 -0.007 0.000 1.357 5 I CB -0.256 37.713 38.000 -0.051 0.000 1.051 5 I HN 0.148 nan 8.210 nan 0.000 0.409 6 R N 0.589 121.071 120.500 -0.030 0.000 2.105 6 R HA -0.222 4.119 4.340 0.001 0.000 0.239 6 R C 2.309 178.598 176.300 -0.020 0.000 1.135 6 R CA 1.373 57.452 56.100 -0.036 0.000 0.967 6 R CB -0.289 29.997 30.300 -0.023 0.000 0.861 6 R HN 0.140 nan 8.270 nan 0.000 0.442 7 K N 1.389 121.785 120.400 -0.005 0.000 2.057 7 K HA -0.076 4.244 4.320 0.001 0.000 0.206 7 K C 1.745 178.340 176.600 -0.008 0.000 1.050 7 K CA 1.392 57.677 56.287 -0.004 0.000 0.935 7 K CB -0.248 32.255 32.500 0.004 0.000 0.715 7 K HN 0.101 nan 8.250 nan 0.000 0.439 8 I N 0.501 121.066 120.570 -0.009 0.000 2.252 8 I HA -0.257 3.914 4.170 0.001 0.000 0.245 8 I C 2.055 178.161 176.117 -0.019 0.000 1.102 8 I CA 0.980 62.274 61.300 -0.011 0.000 1.385 8 I CB -0.223 37.773 38.000 -0.008 0.000 1.064 8 I HN 0.107 nan 8.210 nan 0.000 0.414 9 L N 0.514 121.720 121.223 -0.028 0.000 2.042 9 L HA -0.220 4.120 4.340 0.001 0.000 0.210 9 L C 2.875 179.728 176.870 -0.028 0.000 1.076 9 L CA 1.373 56.192 54.840 -0.034 0.000 0.749 9 L CB -0.831 41.198 42.059 -0.049 0.000 0.893 9 L HN 0.258 nan 8.230 nan 0.000 0.432 10 A N -0.080 122.726 122.820 -0.024 0.000 1.902 10 A HA -0.227 4.093 4.320 0.001 0.000 0.217 10 A C 1.916 179.489 177.584 -0.018 0.000 1.181 10 A CA 1.990 54.014 52.037 -0.020 0.000 0.623 10 A CB -0.483 18.508 19.000 -0.016 0.000 0.818 10 A HN 0.348 nan 8.150 nan 0.000 0.443 11 D N -0.089 120.302 120.400 -0.016 0.000 2.144 11 D HA -0.080 4.561 4.640 0.001 0.000 0.200 11 D C 1.822 178.111 176.300 -0.017 0.000 0.978 11 D CA 0.945 54.937 54.000 -0.014 0.000 0.833 11 D CB -0.293 40.500 40.800 -0.011 0.000 0.961 11 D HN 0.535 nan 8.370 nan 0.000 0.470 12 I N 0.853 121.412 120.570 -0.019 0.000 2.202 12 I HA -0.215 3.956 4.170 0.001 0.000 0.242 12 I C 2.464 178.567 176.117 -0.024 0.000 1.091 12 I CA 0.971 62.258 61.300 -0.021 0.000 1.368 12 I CB -0.161 37.825 38.000 -0.022 0.000 1.058 12 I HN -0.004 nan 8.210 nan 0.000 0.410 13 E N 1.143 121.328 120.200 -0.025 0.000 2.058 13 E HA -0.287 4.063 4.350 0.001 0.000 0.194 13 E C 1.671 178.256 176.600 -0.026 0.000 0.997 13 E CA 1.852 58.236 56.400 -0.026 0.000 0.801 13 E CB 0.056 29.741 29.700 -0.025 0.000 0.746 13 E HN 0.401 nan 8.360 nan 0.000 0.450 14 D N -0.180 120.206 120.400 -0.023 0.000 2.117 14 D HA -0.142 4.498 4.640 0.001 0.000 0.197 14 D C 2.016 178.299 176.300 -0.028 0.000 0.987 14 D CA 1.188 55.174 54.000 -0.023 0.000 0.829 14 D CB -0.529 40.260 40.800 -0.019 0.000 0.961 14 D HN 0.074 nan 8.370 nan 0.000 0.460 15 S N -0.052 115.631 115.700 -0.028 0.000 2.356 15 S HA -0.190 4.280 4.470 0.001 0.000 0.223 15 S C 1.884 176.458 174.600 -0.043 0.000 1.032 15 S CA 1.218 59.398 58.200 -0.033 0.000 1.005 15 S CB -0.083 63.101 63.200 -0.027 0.000 0.867 15 S HN 0.225 nan 8.310 nan 0.000 0.449 16 Q N 0.440 120.216 119.800 -0.040 0.000 2.096 16 Q HA -0.131 4.210 4.340 0.001 0.000 0.204 16 Q C 2.044 178.013 176.000 -0.052 0.000 0.982 16 Q CA 1.652 57.428 55.803 -0.046 0.000 0.850 16 Q CB -0.286 28.429 28.738 -0.038 0.000 0.901 16 Q HN 0.517 nan 8.270 nan 0.000 0.422 17 N N 0.355 119.029 118.700 -0.044 0.000 2.120 17 N HA -0.152 4.589 4.740 0.001 0.000 0.188 17 N C 1.582 177.060 175.510 -0.052 0.000 1.024 17 N CA 0.990 54.013 53.050 -0.044 0.000 0.852 17 N CB -0.162 38.305 38.487 -0.034 0.000 1.003 17 N HN 0.241 nan 8.380 nan 0.000 0.424 18 E N 0.809 120.978 120.200 -0.052 0.000 2.051 18 E HA -0.081 4.269 4.350 0.001 0.000 0.192 18 E C 2.233 178.781 176.600 -0.087 0.000 0.991 18 E CA 0.559 56.925 56.400 -0.057 0.000 0.799 18 E CB -0.271 29.401 29.700 -0.048 0.000 0.748 18 E HN 0.418 nan 8.360 nan 0.000 0.449 19 I N 1.192 121.701 120.570 -0.102 0.000 2.226 19 I HA -0.250 3.920 4.170 0.001 0.000 0.245 19 I C 2.390 178.414 176.117 -0.156 0.000 1.100 19 I CA 1.147 62.356 61.300 -0.151 0.000 1.374 19 I CB -0.253 37.660 38.000 -0.146 0.000 1.057 19 I HN 0.078 nan 8.210 nan 0.000 0.413 20 E N 0.368 120.500 120.200 -0.114 0.000 2.110 20 E HA -0.278 4.072 4.350 0.001 0.000 0.193 20 E C 2.224 178.755 176.600 -0.116 0.000 0.988 20 E CA 1.400 57.736 56.400 -0.106 0.000 0.804 20 E CB -0.112 29.543 29.700 -0.075 0.000 0.745 20 E HN 0.463 nan 8.360 nan 0.000 0.458 21 M N 0.525 120.064 119.600 -0.102 0.000 2.099 21 M HA -0.174 4.306 4.480 0.001 0.000 0.262 21 M C 2.087 178.301 176.300 -0.144 0.000 1.067 21 M CA 1.364 56.606 55.300 -0.096 0.000 1.124 21 M CB 0.053 32.616 32.600 -0.062 0.000 1.353 21 M HN 0.099 nan 8.290 nan 0.000 0.410 22 L N 0.125 121.250 121.223 -0.164 0.000 2.046 22 L HA -0.234 4.106 4.340 0.001 0.000 0.208 22 L C 2.327 178.963 176.870 -0.390 0.000 1.077 22 L CA 1.120 55.816 54.840 -0.240 0.000 0.747 22 L CB -0.597 41.347 42.059 -0.191 0.000 0.896 22 L HN 0.386 nan 8.230 nan 0.000 0.432 23 L N -0.318 120.718 121.223 -0.311 0.000 2.046 23 L HA -0.239 4.102 4.340 0.001 0.000 0.208 23 L C 2.697 179.415 176.870 -0.254 0.000 1.077 23 L CA 1.283 55.949 54.840 -0.290 0.000 0.747 23 L CB -0.500 41.432 42.059 -0.212 0.000 0.896 23 L HN 0.261 nan 8.230 nan 0.000 0.432 24 K N 0.788 121.064 120.400 -0.206 0.000 2.032 24 K HA -0.199 4.122 4.320 0.001 0.000 0.209 24 K C 2.158 178.633 176.600 -0.209 0.000 1.048 24 K CA 1.466 57.657 56.287 -0.161 0.000 0.927 24 K CB -0.139 32.293 32.500 -0.114 0.000 0.712 24 K HN 0.207 nan 8.250 nan 0.000 0.441 25 L N 0.413 121.457 121.223 -0.297 0.000 2.046 25 L HA -0.158 4.182 4.340 0.001 0.000 0.208 25 L C 2.568 179.055 176.870 -0.639 0.000 1.077 25 L CA 1.327 55.942 54.840 -0.375 0.000 0.747 25 L CB -0.486 41.366 42.059 -0.345 0.000 0.896 25 L HN 0.304 nan 8.230 nan 0.000 0.432 26 A N -0.787 121.463 122.820 -0.951 0.000 2.119 26 A HA -0.145 4.175 4.320 0.001 0.000 0.217 26 A C 1.029 178.491 177.584 -0.203 0.000 1.153 26 A CA 0.774 52.377 52.037 -0.723 0.000 0.692 26 A CB -0.472 18.162 19.000 -0.609 0.000 0.799 26 A HN 0.612 nan 8.150 nan 0.000 0.458 27 N N -2.114 116.480 118.700 -0.176 0.000 2.727 27 N HA -0.142 4.598 4.740 0.001 0.000 0.251 27 N C -0.957 174.536 175.510 -0.028 0.000 1.040 27 N CA 0.762 53.770 53.050 -0.070 0.000 0.712 27 N CB -1.546 36.927 38.487 -0.022 0.000 0.912 27 N HN 0.403 nan 8.380 nan 0.000 0.545 28 L N 0.293 121.486 121.223 -0.050 0.000 2.445 28 L HA 0.640 4.980 4.340 0.001 0.000 0.262 28 L C -0.004 176.855 176.870 -0.019 0.000 0.974 28 L CA -0.462 54.381 54.840 0.004 0.000 0.822 28 L CB 1.807 43.890 42.059 0.041 0.000 1.339 28 L HN 0.277 nan 8.230 nan 0.000 0.409 29 S N 2.808 118.517 115.700 0.016 0.000 2.617 29 S HA 0.270 4.741 4.470 0.001 0.000 0.269 29 S C 1.004 175.624 174.600 0.033 0.000 1.292 29 S CA -0.442 57.763 58.200 0.009 0.000 1.010 29 S CB 0.983 64.193 63.200 0.018 0.000 0.944 29 S HN 0.719 nan 8.310 nan 0.000 0.536 30 L N 2.943 124.175 121.223 0.014 0.000 2.042 30 L HA 0.106 4.446 4.340 0.001 0.000 0.210 30 L C 2.366 179.300 176.870 0.108 0.000 1.076 30 L CA 2.548 57.417 54.840 0.049 0.000 0.749 30 L CB -1.553 40.514 42.059 0.013 0.000 0.893 30 L HN 0.999 nan 8.230 nan 0.000 0.432 31 G N -1.175 107.663 108.800 0.064 0.000 2.446 31 G HA2 -0.312 3.649 3.960 0.001 0.000 0.217 31 G HA3 -0.312 3.649 3.960 0.001 0.000 0.217 31 G C 1.279 176.219 174.900 0.067 0.000 1.168 31 G CA 0.951 46.084 45.100 0.055 0.000 0.771 31 G HN 0.430 nan 8.290 nan 0.000 0.551 32 D N -0.211 120.238 120.400 0.082 0.000 2.117 32 D HA -0.093 4.548 4.640 0.001 0.000 0.197 32 D C 1.946 178.333 176.300 0.146 0.000 0.987 32 D CA 0.458 54.518 54.000 0.099 0.000 0.829 32 D CB -0.401 40.460 40.800 0.102 0.000 0.961 32 D HN 0.272 nan 8.370 nan 0.000 0.460 33 F N 1.511 121.468 119.950 0.012 0.000 2.069 33 F HA -0.212 4.315 4.527 0.001 0.000 0.298 33 F C 2.033 177.844 175.800 0.019 0.000 1.113 33 F CA 1.196 59.174 58.000 -0.036 0.000 1.214 33 F CB -0.214 38.661 39.000 -0.208 0.000 0.978 33 F HN -0.135 nan 8.300 nan 0.000 0.474 34 I N 0.677 121.192 120.570 -0.091 0.000 2.208 34 I HA -0.237 3.933 4.170 0.001 0.000 0.245 34 I C 2.320 178.357 176.117 -0.133 0.000 1.097 34 I CA 1.400 62.598 61.300 -0.171 0.000 1.363 34 I CB -1.400 36.593 38.000 -0.011 0.000 1.051 34 I HN 0.239 nan 8.210 nan 0.000 0.413 35 E N 0.599 120.770 120.200 -0.048 0.000 2.153 35 E HA -0.138 4.213 4.350 0.001 0.000 0.194 35 E C 2.334 178.919 176.600 -0.026 0.000 0.988 35 E CA 0.995 57.380 56.400 -0.025 0.000 0.811 35 E CB -0.110 29.593 29.700 0.006 0.000 0.746 35 E HN 0.528 nan 8.360 nan 0.000 0.466 36 I N 0.862 121.427 120.570 -0.009 0.000 2.233 36 I HA -0.196 3.974 4.170 0.001 0.000 0.243 36 I C 2.348 178.453 176.117 -0.020 0.000 1.093 36 I CA 0.786 62.102 61.300 0.027 0.000 1.380 36 I CB -0.137 37.968 38.000 0.176 0.000 1.067 36 I HN -0.096 nan 8.210 nan 0.000 0.413 37 K N 1.329 121.656 120.400 -0.122 0.000 2.103 37 K HA -0.171 4.149 4.320 0.001 0.000 0.207 37 K C 2.022 178.564 176.600 -0.097 0.000 1.048 37 K CA 1.340 57.531 56.287 -0.160 0.000 0.930 37 K CB -0.339 31.896 32.500 -0.440 0.000 0.716 37 K HN 0.480 nan 8.250 nan 0.000 0.444 38 R N -0.468 119.977 120.500 -0.091 0.000 2.299 38 R HA 0.028 4.369 4.340 0.001 0.000 0.197 38 R C 1.030 177.309 176.300 -0.036 0.000 0.971 38 R CA 1.006 57.073 56.100 -0.054 0.000 1.030 38 R CB 0.017 30.289 30.300 -0.047 0.000 0.932 38 R HN 0.144 nan 8.270 nan 0.000 0.477 39 G N 0.102 108.881 108.800 -0.035 0.000 2.175 39 G HA2 -0.286 3.674 3.960 0.001 0.000 0.244 39 G HA3 -0.286 3.674 3.960 0.001 0.000 0.244 39 G C 0.773 175.661 174.900 -0.021 0.000 0.982 39 G CA 0.375 45.459 45.100 -0.027 0.000 0.641 39 G HN 0.377 nan 8.290 nan 0.000 0.527 40 S N -0.799 114.890 115.700 -0.019 0.000 2.458 40 S HA 0.362 4.832 4.470 0.001 0.000 0.223 40 S C 0.979 175.574 174.600 -0.007 0.000 1.019 40 S CA 1.119 59.312 58.200 -0.012 0.000 0.937 40 S CB 0.130 63.324 63.200 -0.010 0.000 0.788 40 S HN 0.640 nan 8.310 nan 0.000 0.511 41 M N 2.115 121.712 119.600 -0.005 0.000 2.311 41 M HA 0.326 4.807 4.480 0.001 0.000 0.325 41 M C -1.783 174.516 176.300 -0.002 0.000 1.061 41 M CA -0.732 54.571 55.300 0.004 0.000 0.957 41 M CB 1.336 33.947 32.600 0.018 0.000 1.646 41 M HN -0.144 nan 8.290 nan 0.000 0.434 42 D N 4.283 124.681 120.400 -0.004 0.000 2.423 42 D HA 0.098 4.738 4.640 0.001 0.000 0.238 42 D C 0.171 176.465 176.300 -0.009 0.000 1.142 42 D CA 0.391 54.383 54.000 -0.013 0.000 0.884 42 D CB 0.660 41.454 40.800 -0.010 0.000 1.199 42 D HN 0.553 nan 8.370 nan 0.000 0.438 43 M N 2.598 122.176 119.600 -0.036 0.000 2.327 43 M HA 0.075 4.555 4.480 0.001 0.000 0.353 43 M C -2.064 174.235 176.300 -0.002 0.000 1.539 43 M CA -1.018 54.259 55.300 -0.038 0.000 1.039 43 M CB -0.316 32.224 32.600 -0.100 0.000 1.967 43 M HN 0.086 nan 8.290 nan 0.000 0.459 44 P HA 0.159 nan 4.420 nan 0.000 0.271 44 P C -0.732 176.585 177.300 0.028 0.000 1.218 44 P CA -0.320 62.799 63.100 0.033 0.000 0.780 44 P CB 0.558 32.289 31.700 0.051 0.000 0.901 45 K N 1.028 121.441 120.400 0.022 0.000 2.295 45 K HA 0.389 4.709 4.320 0.001 0.000 0.270 45 K C 1.244 177.864 176.600 0.034 0.000 1.011 45 K CA 1.022 57.322 56.287 0.022 0.000 0.953 45 K CB -0.229 32.280 32.500 0.015 0.000 0.956 45 K HN 0.675 nan 8.250 nan 0.000 0.477 46 G N 1.518 110.342 108.800 0.039 0.000 2.349 46 G HA2 -0.239 3.721 3.960 0.001 0.000 0.213 46 G HA3 -0.239 3.721 3.960 0.001 0.000 0.213 46 G C -0.412 174.534 174.900 0.078 0.000 1.044 46 G CA -0.074 45.057 45.100 0.051 0.000 0.633 46 G HN 0.551 nan 8.290 nan 0.000 0.506 47 V N 2.394 122.362 119.914 0.089 0.000 2.508 47 V HA 0.438 4.558 4.120 0.001 0.000 0.281 47 V C 0.544 176.736 176.094 0.164 0.000 1.041 47 V CA -0.302 62.085 62.300 0.144 0.000 1.016 47 V CB 1.426 33.349 31.823 0.167 0.000 0.984 47 V HN 0.475 nan 8.190 nan 0.000 0.478 48 N N 4.453 123.311 118.700 0.264 0.000 2.402 48 N HA 0.040 4.781 4.740 0.001 0.000 0.252 48 N C 1.358 177.052 175.510 0.306 0.000 1.118 48 N CA -0.336 52.862 53.050 0.247 0.000 0.945 48 N CB 0.900 39.550 38.487 0.270 0.000 1.147 48 N HN 0.784 nan 8.380 nan 0.000 0.495 49 E N 3.415 123.679 120.200 0.108 0.000 2.333 49 E HA -0.183 4.168 4.350 0.001 0.000 0.198 49 E C 0.937 177.635 176.600 0.163 0.000 1.007 49 E CA 0.908 57.307 56.400 -0.001 0.000 0.845 49 E CB -0.304 29.265 29.700 -0.217 0.000 0.766 49 E HN 0.553 nan 8.360 nan 0.000 0.507 50 A N 0.569 123.437 122.820 0.080 0.000 2.125 50 A HA -0.053 4.267 4.320 0.001 0.000 0.219 50 A C 1.650 179.237 177.584 0.006 0.000 1.156 50 A CA 0.686 52.716 52.037 -0.012 0.000 0.671 50 A CB -0.854 18.056 19.000 -0.149 0.000 0.794 50 A HN 0.231 nan 8.150 nan 0.000 0.459 51 F N -1.823 118.255 119.950 0.214 0.000 2.502 51 F HA 0.028 4.555 4.527 0.001 0.000 0.298 51 F C 1.634 177.543 175.800 0.181 0.000 1.111 51 F CA 0.458 58.553 58.000 0.159 0.000 1.445 51 F CB -0.427 38.642 39.000 0.114 0.000 1.081 51 F HN 0.234 nan 8.300 nan 0.000 0.558 52 F N 0.257 120.355 119.950 0.247 0.000 2.234 52 F HA -0.165 4.363 4.527 0.001 0.000 0.299 52 F C 2.443 178.375 175.800 0.221 0.000 1.087 52 F CA 1.393 59.569 58.000 0.293 0.000 1.340 52 F CB -1.343 37.826 39.000 0.281 0.000 1.031 52 F HN -0.155 nan 8.300 nan 0.000 0.500 53 T N -0.918 113.808 114.554 0.286 0.000 2.674 53 T HA -0.271 4.079 4.350 0.001 0.000 0.265 53 T C 1.893 176.661 174.700 0.112 0.000 1.039 53 T CA 1.687 63.891 62.100 0.173 0.000 1.150 53 T CB -0.342 68.594 68.868 0.112 0.000 0.864 53 T HN 0.111 nan 8.240 nan 0.000 0.427 54 Q N 0.673 120.524 119.800 0.086 0.000 2.084 54 Q HA 0.054 4.394 4.340 0.001 0.000 0.202 54 Q C 2.148 178.133 176.000 -0.025 0.000 0.978 54 Q CA 1.339 57.166 55.803 0.039 0.000 0.844 54 Q CB -0.683 28.086 28.738 0.053 0.000 0.898 54 Q HN 0.493 nan 8.270 nan 0.000 0.426 55 L N -0.401 120.762 121.223 -0.100 0.000 2.012 55 L HA -0.237 4.103 4.340 0.001 0.000 0.210 55 L C 2.387 179.113 176.870 -0.240 0.000 1.073 55 L CA 1.560 56.175 54.840 -0.375 0.000 0.748 55 L CB -0.450 41.062 42.059 -0.910 0.000 0.891 55 L HN 0.214 nan 8.230 nan 0.000 0.431 56 S N -0.607 115.125 115.700 0.054 0.000 2.359 56 S HA -0.230 4.241 4.470 0.001 0.000 0.224 56 S C 1.804 176.463 174.600 0.097 0.000 1.035 56 S CA 1.441 59.779 58.200 0.228 0.000 1.018 56 S CB -0.234 63.125 63.200 0.266 0.000 0.876 56 S HN 0.441 nan 8.310 nan 0.000 0.448 57 E N 0.409 120.643 120.200 0.055 0.000 2.077 57 E HA -0.183 4.168 4.350 0.001 0.000 0.193 57 E C 2.192 178.797 176.600 0.008 0.000 0.989 57 E CA 1.067 57.487 56.400 0.033 0.000 0.800 57 E CB -0.078 29.638 29.700 0.028 0.000 0.746 57 E HN 0.293 nan 8.360 nan 0.000 0.452 58 E N 0.375 120.561 120.200 -0.024 0.000 2.072 58 E HA -0.117 4.233 4.350 0.001 0.000 0.191 58 E C 1.965 178.542 176.600 -0.037 0.000 0.985 58 E CA 0.617 56.991 56.400 -0.042 0.000 0.801 58 E CB -0.045 29.609 29.700 -0.077 0.000 0.750 58 E HN 0.014 nan 8.360 nan 0.000 0.452 59 V N 1.400 121.291 119.914 -0.038 0.000 2.343 59 V HA -0.210 3.910 4.120 0.001 0.000 0.247 59 V C 2.180 178.291 176.094 0.028 0.000 1.051 59 V CA 1.935 64.237 62.300 0.004 0.000 1.036 59 V CB -0.471 31.399 31.823 0.078 0.000 0.654 59 V HN 0.256 nan 8.190 nan 0.000 0.451 60 E N 0.043 120.267 120.200 0.039 0.000 2.110 60 E HA -0.233 4.117 4.350 0.001 0.000 0.193 60 E C 2.291 178.901 176.600 0.018 0.000 0.988 60 E CA 1.300 57.721 56.400 0.034 0.000 0.804 60 E CB -0.335 29.388 29.700 0.039 0.000 0.745 60 E HN 0.588 nan 8.360 nan 0.000 0.458 61 R N 0.636 121.141 120.500 0.009 0.000 2.073 61 R HA -0.151 4.190 4.340 0.001 0.000 0.234 61 R C 2.439 178.738 176.300 -0.001 0.000 1.134 61 R CA 1.176 57.277 56.100 0.002 0.000 0.952 61 R CB -0.388 29.910 30.300 -0.004 0.000 0.850 61 R HN 0.131 nan 8.270 nan 0.000 0.433 62 L N 1.421 122.641 121.223 -0.005 0.000 2.042 62 L HA -0.150 4.190 4.340 0.001 0.000 0.210 62 L C 1.796 178.666 176.870 -0.001 0.000 1.076 62 L CA 1.925 56.761 54.840 -0.007 0.000 0.749 62 L CB -0.359 41.691 42.059 -0.014 0.000 0.893 62 L HN 0.119 nan 8.230 nan 0.000 0.432 63 K N -0.447 119.957 120.400 0.007 0.000 2.057 63 K HA -0.195 4.125 4.320 0.001 0.000 0.207 63 K C 2.020 178.625 176.600 0.008 0.000 1.049 63 K CA 1.954 58.247 56.287 0.010 0.000 0.931 63 K CB -0.218 32.293 32.500 0.018 0.000 0.714 63 K HN 0.442 nan 8.250 nan 0.000 0.440 64 E N 0.721 120.926 120.200 0.008 0.000 2.110 64 E HA -0.151 4.199 4.350 0.001 0.000 0.193 64 E C 1.989 178.591 176.600 0.004 0.000 0.988 64 E CA 0.864 57.268 56.400 0.007 0.000 0.804 64 E CB -0.019 29.686 29.700 0.008 0.000 0.745 64 E HN 0.204 nan 8.360 nan 0.000 0.458 65 L N 0.489 121.713 121.223 0.001 0.000 2.056 65 L HA -0.172 4.169 4.340 0.001 0.000 0.207 65 L C 2.364 179.233 176.870 -0.003 0.000 1.078 65 L CA 0.914 55.753 54.840 -0.002 0.000 0.749 65 L CB -0.272 41.783 42.059 -0.006 0.000 0.901 65 L HN 0.175 nan 8.230 nan 0.000 0.433 66 I N -0.266 120.302 120.570 -0.003 0.000 2.226 66 I HA -0.316 3.854 4.170 0.001 0.000 0.245 66 I C 2.467 178.584 176.117 0.000 0.000 1.100 66 I CA 1.299 62.597 61.300 -0.003 0.000 1.374 66 I CB -0.501 37.497 38.000 -0.003 0.000 1.057 66 I HN 0.424 nan 8.210 nan 0.000 0.413 67 N N 1.417 120.118 118.700 0.003 0.000 2.120 67 N HA -0.192 4.548 4.740 0.001 0.000 0.188 67 N C 1.931 177.444 175.510 0.005 0.000 1.024 67 N CA 1.641 54.694 53.050 0.005 0.000 0.852 67 N CB 0.107 38.599 38.487 0.007 0.000 1.003 67 N HN 0.346 nan 8.380 nan 0.000 0.424 68 A N 1.244 124.067 122.820 0.005 0.000 1.930 68 A HA -0.099 4.222 4.320 0.001 0.000 0.217 68 A C 2.169 179.757 177.584 0.006 0.000 1.175 68 A CA 0.767 52.807 52.037 0.006 0.000 0.627 68 A CB -0.663 18.340 19.000 0.005 0.000 0.815 68 A HN 0.365 nan 8.150 nan 0.000 0.443 69 L N 0.565 121.789 121.223 0.003 0.000 2.046 69 L HA -0.164 4.177 4.340 0.001 0.000 0.208 69 L C 1.958 178.831 176.870 0.005 0.000 1.077 69 L CA 2.589 57.429 54.840 0.001 0.000 0.747 69 L CB -0.896 41.158 42.059 -0.007 0.000 0.896 69 L HN 0.484 nan 8.230 nan 0.000 0.432 70 N N -0.558 118.145 118.700 0.004 0.000 2.166 70 N HA -0.205 4.535 4.740 0.001 0.000 0.186 70 N C 1.807 177.323 175.510 0.010 0.000 1.019 70 N CA 1.420 54.474 53.050 0.006 0.000 0.856 70 N CB -0.041 38.449 38.487 0.005 0.000 0.993 70 N HN 0.350 nan 8.380 nan 0.000 0.426 71 K N -0.183 120.223 120.400 0.010 0.000 2.097 71 K HA -0.072 4.248 4.320 0.001 0.000 0.206 71 K C 1.630 178.239 176.600 0.015 0.000 1.049 71 K CA 0.858 57.152 56.287 0.012 0.000 0.933 71 K CB -0.035 32.472 32.500 0.011 0.000 0.717 71 K HN 0.212 nan 8.250 nan 0.000 0.442 72 I N 1.780 122.361 120.570 0.018 0.000 2.179 72 I HA -0.265 3.905 4.170 0.001 0.000 0.242 72 I C 2.275 178.412 176.117 0.032 0.000 1.088 72 I CA 1.424 62.741 61.300 0.028 0.000 1.357 72 I CB -0.993 37.028 38.000 0.036 0.000 1.051 72 I HN 0.204 nan 8.210 nan 0.000 0.409 73 K N 1.636 122.052 120.400 0.028 0.000 2.218 73 K HA -0.212 4.109 4.320 0.001 0.000 0.205 73 K C 1.936 178.547 176.600 0.018 0.000 1.046 73 K CA 1.328 57.632 56.287 0.028 0.000 0.933 73 K CB 0.018 32.529 32.500 0.018 0.000 0.728 73 K HN 0.300 nan 8.250 nan 0.000 0.454 74 K N -0.605 119.803 120.400 0.013 0.000 2.211 74 K HA -0.120 4.200 4.320 0.001 0.000 0.204 74 K C 1.969 178.571 176.600 0.002 0.000 1.047 74 K CA 1.172 57.464 56.287 0.008 0.000 0.935 74 K CB -0.196 32.309 32.500 0.009 0.000 0.728 74 K HN 0.310 nan 8.250 nan 0.000 0.452 75 G N 0.798 109.602 108.800 0.006 0.000 2.509 75 G HA2 -0.158 3.802 3.960 0.001 0.000 0.218 75 G HA3 -0.158 3.802 3.960 0.001 0.000 0.218 75 G C 1.233 176.125 174.900 -0.014 0.000 1.124 75 G CA 0.324 45.422 45.100 -0.003 0.000 0.776 75 G HN 0.147 nan 8.290 nan 0.000 0.547 76 L N 0.090 121.310 121.223 -0.005 0.000 2.567 76 L HA 0.341 4.681 4.340 0.001 0.000 0.225 76 L C 0.669 177.513 176.870 -0.043 0.000 1.119 76 L CA -0.360 54.471 54.840 -0.016 0.000 0.871 76 L CB 0.001 42.071 42.059 0.018 0.000 1.036 76 L HN 0.063 nan 8.230 nan 0.000 0.459 77 L N 0.659 121.857 121.223 -0.041 0.000 2.456 77 L HA 0.146 4.487 4.340 0.001 0.000 0.272 77 L C -0.318 176.476 176.870 -0.125 0.000 1.189 77 L CA -0.142 54.663 54.840 -0.059 0.000 0.846 77 L CB 0.963 43.007 42.059 -0.025 0.000 1.111 77 L HN -0.204 nan 8.230 nan 0.000 0.475 78 V N 4.126 123.914 119.914 -0.210 0.000 2.409 78 V HA 0.309 4.429 4.120 0.001 0.000 0.291 78 V C -0.164 175.668 176.094 -0.438 0.000 1.020 78 V CA -0.389 61.620 62.300 -0.487 0.000 0.848 78 V CB 1.037 32.443 31.823 -0.696 0.000 0.990 78 V HN 0.756 nan 8.190 nan 0.000 0.430 79 F N 2.886 122.838 119.950 0.004 0.000 3.034 79 F HA -0.207 4.320 4.527 0.001 0.000 0.286 79 F C 1.554 177.357 175.800 0.004 0.000 0.804 79 F CA 1.122 59.124 58.000 0.004 0.000 1.161 79 F CB -2.018 36.983 39.000 0.003 0.000 1.317 79 F HN 1.022 nan 8.300 nan 0.000 0.453 80 G N -1.066 107.798 108.800 0.108 0.000 2.143 80 G HA2 -0.085 3.876 3.960 0.001 0.000 0.249 80 G HA3 -0.085 3.876 3.960 0.001 0.000 0.249 80 G C 0.282 175.213 174.900 0.052 0.000 0.981 80 G CA 0.381 45.522 45.100 0.069 0.000 0.665 80 G HN 0.861 nan 8.290 nan 0.000 0.528 81 S N 0.000 115.726 115.700 0.043 0.000 0.000 81 S HA 0.000 4.470 4.470 0.001 0.000 0.000 81 S CA 0.000 58.219 58.200 0.031 0.000 0.000 81 S CB 0.000 63.238 63.200 0.063 0.000 0.000 81 S HN 0.000 nan 8.310 nan 0.000 0.000