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_C 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 0.000 176.469 176.300 0.282 0.000 1.140 1 M CA 0.000 55.385 55.300 0.141 0.000 0.988 1 M CB 0.000 32.683 32.600 0.139 0.000 1.302 2 F N 2.363 122.308 119.950 -0.008 0.000 2.259 2 F HA 0.048 4.575 4.527 0.000 0.000 0.298 2 F C 1.980 177.775 175.800 -0.007 0.000 1.088 2 F CA 1.731 59.726 58.000 -0.008 0.000 1.358 2 F CB -0.607 38.389 39.000 -0.008 0.000 1.040 2 F HN 0.275 nan 8.300 nan 0.000 0.505 3 E N 0.149 120.460 120.200 0.184 0.000 2.077 3 E HA -0.208 4.142 4.350 0.000 0.000 0.193 3 E C 2.146 178.781 176.600 0.058 0.000 0.989 3 E CA 1.265 57.719 56.400 0.091 0.000 0.800 3 E CB -0.141 29.598 29.700 0.065 0.000 0.746 3 E HN 0.355 nan 8.360 nan 0.000 0.452 4 K N 0.531 120.970 120.400 0.064 0.000 2.026 4 K HA -0.140 4.181 4.320 0.000 0.000 0.208 4 K C 2.245 178.858 176.600 0.021 0.000 1.048 4 K CA 1.106 57.417 56.287 0.039 0.000 0.929 4 K CB -0.232 32.294 32.500 0.044 0.000 0.713 4 K HN 0.170 nan 8.250 nan 0.000 0.439 5 I N 0.801 121.382 120.570 0.018 0.000 2.179 5 I HA -0.286 3.884 4.170 0.000 0.000 0.242 5 I C 2.595 178.682 176.117 -0.051 0.000 1.088 5 I CA 1.266 62.545 61.300 -0.035 0.000 1.357 5 I CB -0.273 37.666 38.000 -0.103 0.000 1.051 5 I HN 0.140 nan 8.210 nan 0.000 0.409 6 R N 0.693 121.166 120.500 -0.046 0.000 2.103 6 R HA -0.226 4.115 4.340 0.000 0.000 0.242 6 R C 2.393 178.679 176.300 -0.023 0.000 1.142 6 R CA 1.599 57.675 56.100 -0.041 0.000 0.960 6 R CB -0.254 30.034 30.300 -0.021 0.000 0.858 6 R HN 0.283 nan 8.270 nan 0.000 0.439 7 K N 0.796 121.190 120.400 -0.010 0.000 2.026 7 K HA -0.139 4.181 4.320 0.000 0.000 0.208 7 K C 1.997 178.590 176.600 -0.012 0.000 1.048 7 K CA 1.423 57.706 56.287 -0.007 0.000 0.929 7 K CB -0.070 32.430 32.500 0.001 0.000 0.713 7 K HN 0.129 nan 8.250 nan 0.000 0.439 8 I N 1.451 122.013 120.570 -0.014 0.000 2.226 8 I HA -0.313 3.857 4.170 0.000 0.000 0.245 8 I C 2.226 178.329 176.117 -0.022 0.000 1.100 8 I CA 1.031 62.322 61.300 -0.016 0.000 1.374 8 I CB -0.199 37.792 38.000 -0.015 0.000 1.057 8 I HN 0.194 nan 8.210 nan 0.000 0.413 9 L N 0.432 121.636 121.223 -0.031 0.000 2.042 9 L HA -0.235 4.105 4.340 0.000 0.000 0.210 9 L C 2.866 179.719 176.870 -0.028 0.000 1.076 9 L CA 1.484 56.303 54.840 -0.035 0.000 0.749 9 L CB -0.866 41.164 42.059 -0.048 0.000 0.893 9 L HN 0.268 nan 8.230 nan 0.000 0.432 10 A N -0.128 122.678 122.820 -0.024 0.000 1.898 10 A HA -0.214 4.107 4.320 0.000 0.000 0.216 10 A C 1.913 179.487 177.584 -0.017 0.000 1.181 10 A CA 1.878 53.903 52.037 -0.019 0.000 0.620 10 A CB -0.480 18.511 19.000 -0.015 0.000 0.819 10 A HN 0.346 nan 8.150 nan 0.000 0.442 11 D N 0.062 120.453 120.400 -0.016 0.000 2.144 11 D HA -0.111 4.529 4.640 0.000 0.000 0.199 11 D C 1.820 178.110 176.300 -0.017 0.000 0.984 11 D CA 1.052 55.043 54.000 -0.014 0.000 0.834 11 D CB -0.333 40.460 40.800 -0.011 0.000 0.955 11 D HN 0.532 nan 8.370 nan 0.000 0.465 12 I N 0.652 121.211 120.570 -0.019 0.000 2.179 12 I HA -0.243 3.927 4.170 0.000 0.000 0.242 12 I C 2.371 178.474 176.117 -0.023 0.000 1.088 12 I CA 0.946 62.234 61.300 -0.021 0.000 1.357 12 I CB -0.073 37.913 38.000 -0.022 0.000 1.051 12 I HN -0.110 nan 8.210 nan 0.000 0.409 13 E N 1.265 121.451 120.200 -0.023 0.000 2.085 13 E HA -0.237 4.113 4.350 0.000 0.000 0.194 13 E C 1.667 178.253 176.600 -0.023 0.000 0.994 13 E CA 1.580 57.966 56.400 -0.023 0.000 0.801 13 E CB -0.209 29.478 29.700 -0.022 0.000 0.743 13 E HN 0.368 nan 8.360 nan 0.000 0.453 14 D N -0.819 119.568 120.400 -0.021 0.000 2.117 14 D HA -0.126 4.514 4.640 0.000 0.000 0.197 14 D C 1.936 178.222 176.300 -0.025 0.000 0.987 14 D CA 1.387 55.375 54.000 -0.021 0.000 0.829 14 D CB -0.596 40.194 40.800 -0.017 0.000 0.961 14 D HN 0.138 nan 8.370 nan 0.000 0.460 15 S N -0.052 115.633 115.700 -0.025 0.000 2.368 15 S HA -0.187 4.283 4.470 0.000 0.000 0.225 15 S C 1.871 176.447 174.600 -0.040 0.000 1.030 15 S CA 1.220 59.402 58.200 -0.030 0.000 0.999 15 S CB -0.067 63.118 63.200 -0.026 0.000 0.844 15 S HN 0.228 nan 8.310 nan 0.000 0.459 16 Q N 0.514 120.293 119.800 -0.036 0.000 2.061 16 Q HA -0.112 4.229 4.340 0.000 0.000 0.204 16 Q C 2.080 178.052 176.000 -0.047 0.000 0.984 16 Q CA 1.634 57.412 55.803 -0.042 0.000 0.846 16 Q CB -0.307 28.411 28.738 -0.034 0.000 0.902 16 Q HN 0.518 nan 8.270 nan 0.000 0.421 17 N N 0.689 119.366 118.700 -0.039 0.000 2.104 17 N HA -0.191 4.549 4.740 0.000 0.000 0.190 17 N C 1.623 177.107 175.510 -0.044 0.000 1.024 17 N CA 1.255 54.283 53.050 -0.038 0.000 0.853 17 N CB -0.224 38.246 38.487 -0.029 0.000 1.008 17 N HN 0.245 nan 8.380 nan 0.000 0.424 18 E N 0.798 120.972 120.200 -0.043 0.000 2.077 18 E HA -0.020 4.330 4.350 0.000 0.000 0.193 18 E C 1.952 178.510 176.600 -0.070 0.000 0.989 18 E CA 0.838 57.210 56.400 -0.046 0.000 0.800 18 E CB -0.194 29.483 29.700 -0.039 0.000 0.746 18 E HN 0.340 nan 8.360 nan 0.000 0.452 19 I N 0.577 121.094 120.570 -0.088 0.000 2.226 19 I HA -0.235 3.936 4.170 0.000 0.000 0.245 19 I C 2.250 178.285 176.117 -0.136 0.000 1.100 19 I CA 1.298 62.518 61.300 -0.134 0.000 1.374 19 I CB -0.302 37.615 38.000 -0.138 0.000 1.057 19 I HN 0.170 nan 8.210 nan 0.000 0.413 20 E N 0.406 120.547 120.200 -0.099 0.000 2.110 20 E HA -0.293 4.057 4.350 0.000 0.000 0.193 20 E C 2.113 178.655 176.600 -0.096 0.000 0.988 20 E CA 1.652 57.997 56.400 -0.091 0.000 0.804 20 E CB -0.175 29.486 29.700 -0.065 0.000 0.745 20 E HN 0.419 nan 8.360 nan 0.000 0.458 21 M N 0.709 120.260 119.600 -0.081 0.000 2.086 21 M HA -0.153 4.327 4.480 0.000 0.000 0.261 21 M C 1.930 178.169 176.300 -0.101 0.000 1.067 21 M CA 1.559 56.817 55.300 -0.070 0.000 1.116 21 M CB -0.111 32.464 32.600 -0.042 0.000 1.348 21 M HN 0.029 nan 8.290 nan 0.000 0.407 22 L N -0.214 120.941 121.223 -0.114 0.000 2.046 22 L HA -0.216 4.124 4.340 0.000 0.000 0.208 22 L C 2.445 179.124 176.870 -0.319 0.000 1.077 22 L CA 1.318 56.065 54.840 -0.155 0.000 0.747 22 L CB -0.794 41.191 42.059 -0.123 0.000 0.896 22 L HN 0.416 nan 8.230 nan 0.000 0.432 23 L N -0.319 120.742 121.223 -0.271 0.000 2.046 23 L HA -0.255 4.085 4.340 0.000 0.000 0.208 23 L C 2.695 179.420 176.870 -0.241 0.000 1.077 23 L CA 1.384 56.063 54.840 -0.269 0.000 0.747 23 L CB -0.528 41.413 42.059 -0.196 0.000 0.896 23 L HN 0.261 nan 8.230 nan 0.000 0.432 24 K N 0.721 121.010 120.400 -0.184 0.000 2.032 24 K HA -0.189 4.131 4.320 0.000 0.000 0.209 24 K C 2.151 178.639 176.600 -0.186 0.000 1.048 24 K CA 1.401 57.601 56.287 -0.144 0.000 0.927 24 K CB -0.115 32.328 32.500 -0.094 0.000 0.712 24 K HN 0.218 nan 8.250 nan 0.000 0.441 25 L N 0.287 121.364 121.223 -0.243 0.000 2.083 25 L HA -0.134 4.206 4.340 0.000 0.000 0.209 25 L C 2.488 179.012 176.870 -0.577 0.000 1.083 25 L CA 1.197 55.874 54.840 -0.270 0.000 0.752 25 L CB -0.428 41.559 42.059 -0.120 0.000 0.899 25 L HN 0.301 nan 8.230 nan 0.000 0.433 26 A N -0.910 121.342 122.820 -0.947 0.000 2.167 26 A HA -0.114 4.206 4.320 0.000 0.000 0.214 26 A C 1.004 178.408 177.584 -0.300 0.000 1.151 26 A CA 0.563 52.034 52.037 -0.943 0.000 0.735 26 A CB -0.396 18.063 19.000 -0.901 0.000 0.802 26 A HN 0.578 nan 8.150 nan 0.000 0.467 27 N N -1.905 116.664 118.700 -0.218 0.000 2.727 27 N HA -0.149 4.591 4.740 0.000 0.000 0.251 27 N C -0.933 174.543 175.510 -0.056 0.000 1.040 27 N CA 0.732 53.723 53.050 -0.097 0.000 0.712 27 N CB -1.503 36.957 38.487 -0.045 0.000 0.912 27 N HN 0.399 nan 8.380 nan 0.000 0.545 28 L N 0.307 121.483 121.223 -0.078 0.000 2.422 28 L HA 0.632 4.973 4.340 0.000 0.000 0.264 28 L C 0.058 176.908 176.870 -0.033 0.000 0.984 28 L CA -0.520 54.308 54.840 -0.019 0.000 0.819 28 L CB 1.791 43.855 42.059 0.008 0.000 1.330 28 L HN 0.265 nan 8.230 nan 0.000 0.410 29 S N 2.958 118.661 115.700 0.004 0.000 2.617 29 S HA 0.255 4.725 4.470 0.000 0.000 0.269 29 S C 1.002 175.615 174.600 0.022 0.000 1.292 29 S CA -0.444 57.756 58.200 -0.000 0.000 1.010 29 S CB 0.950 64.156 63.200 0.010 0.000 0.944 29 S HN 0.726 nan 8.310 nan 0.000 0.536 30 L N 2.804 124.031 121.223 0.007 0.000 2.042 30 L HA 0.121 4.461 4.340 0.000 0.000 0.210 30 L C 2.330 179.258 176.870 0.096 0.000 1.076 30 L CA 2.486 57.351 54.840 0.043 0.000 0.749 30 L CB -1.531 40.533 42.059 0.009 0.000 0.893 30 L HN 0.988 nan 8.230 nan 0.000 0.432 31 G N -1.078 107.755 108.800 0.054 0.000 2.446 31 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 31 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 31 G C 1.256 176.188 174.900 0.054 0.000 1.168 31 G CA 0.965 46.092 45.100 0.045 0.000 0.771 31 G HN 0.435 nan 8.290 nan 0.000 0.551 32 D N -0.150 120.291 120.400 0.068 0.000 2.117 32 D HA -0.095 4.545 4.640 0.000 0.000 0.197 32 D C 1.949 178.321 176.300 0.121 0.000 0.987 32 D CA 0.484 54.535 54.000 0.085 0.000 0.829 32 D CB -0.454 40.400 40.800 0.089 0.000 0.961 32 D HN 0.264 nan 8.370 nan 0.000 0.460 33 F N 1.544 121.481 119.950 -0.022 0.000 2.091 33 F HA -0.227 4.300 4.527 0.000 0.000 0.299 33 F C 2.005 177.783 175.800 -0.035 0.000 1.103 33 F CA 1.256 59.190 58.000 -0.111 0.000 1.228 33 F CB -0.204 38.632 39.000 -0.275 0.000 0.984 33 F HN -0.126 nan 8.300 nan 0.000 0.477 34 I N 0.596 121.079 120.570 -0.144 0.000 2.226 34 I HA -0.218 3.952 4.170 0.000 0.000 0.245 34 I C 2.318 178.347 176.117 -0.147 0.000 1.100 34 I CA 1.313 62.488 61.300 -0.208 0.000 1.374 34 I CB -1.440 36.539 38.000 -0.035 0.000 1.057 34 I HN 0.215 nan 8.210 nan 0.000 0.413 35 E N 0.693 120.859 120.200 -0.056 0.000 2.153 35 E HA -0.154 4.196 4.350 0.000 0.000 0.194 35 E C 2.317 178.905 176.600 -0.020 0.000 0.988 35 E CA 1.078 57.463 56.400 -0.025 0.000 0.811 35 E CB -0.139 29.564 29.700 0.006 0.000 0.746 35 E HN 0.534 nan 8.360 nan 0.000 0.466 36 I N 0.713 121.283 120.570 0.000 0.000 2.333 36 I HA -0.175 3.995 4.170 0.000 0.000 0.246 36 I C 2.302 178.428 176.117 0.015 0.000 1.106 36 I CA 0.685 62.019 61.300 0.057 0.000 1.411 36 I CB -0.122 38.019 38.000 0.235 0.000 1.082 36 I HN -0.106 nan 8.210 nan 0.000 0.420 37 K N 1.414 121.759 120.400 -0.092 0.000 2.152 37 K HA -0.164 4.156 4.320 0.000 0.000 0.206 37 K C 2.027 178.573 176.600 -0.089 0.000 1.048 37 K CA 1.310 57.512 56.287 -0.142 0.000 0.933 37 K CB -0.334 31.899 32.500 -0.444 0.000 0.721 37 K HN 0.479 nan 8.250 nan 0.000 0.447 38 R N -0.488 119.959 120.500 -0.088 0.000 2.299 38 R HA 0.027 4.367 4.340 0.000 0.000 0.197 38 R C 1.100 177.381 176.300 -0.032 0.000 0.971 38 R CA 1.025 57.093 56.100 -0.053 0.000 1.030 38 R CB 0.002 30.273 30.300 -0.049 0.000 0.932 38 R HN 0.146 nan 8.270 nan 0.000 0.477 39 G N 0.151 108.933 108.800 -0.029 0.000 2.175 39 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 39 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 39 G C 0.848 175.738 174.900 -0.016 0.000 0.982 39 G CA 0.402 45.489 45.100 -0.021 0.000 0.641 39 G HN 0.374 nan 8.290 nan 0.000 0.527 40 S N -0.724 114.967 115.700 -0.015 0.000 2.436 40 S HA 0.324 4.794 4.470 0.000 0.000 0.228 40 S C 0.999 175.596 174.600 -0.004 0.000 1.014 40 S CA 1.263 59.457 58.200 -0.009 0.000 0.950 40 S CB 0.085 63.280 63.200 -0.009 0.000 0.784 40 S HN 0.666 nan 8.310 nan 0.000 0.504 41 M N 1.972 121.572 119.600 -0.000 0.000 2.393 41 M HA 0.317 4.797 4.480 0.000 0.000 0.316 41 M C -1.784 174.519 176.300 0.004 0.000 1.087 41 M CA -0.754 54.551 55.300 0.008 0.000 0.937 41 M CB 1.388 34.001 32.600 0.022 0.000 1.668 41 M HN -0.148 nan 8.290 nan 0.000 0.438 42 D N 3.991 124.391 120.400 0.001 0.000 2.399 42 D HA 0.095 4.735 4.640 0.000 0.000 0.241 42 D C -0.133 176.164 176.300 -0.005 0.000 1.133 42 D CA 0.235 54.230 54.000 -0.009 0.000 0.890 42 D CB 0.682 41.477 40.800 -0.008 0.000 1.201 42 D HN 0.626 nan 8.370 nan 0.000 0.432 43 M N 3.173 122.753 119.600 -0.034 0.000 2.409 43 M HA 0.049 4.529 4.480 0.000 0.000 0.376 43 M C -2.267 174.030 176.300 -0.006 0.000 1.631 43 M CA -0.518 54.755 55.300 -0.046 0.000 0.987 43 M CB 0.120 32.660 32.600 -0.100 0.000 2.090 43 M HN 0.070 nan 8.290 nan 0.000 0.474 44 P HA 0.147 nan 4.420 nan 0.000 0.271 44 P C -1.218 176.097 177.300 0.025 0.000 1.216 44 P CA -0.301 62.817 63.100 0.030 0.000 0.776 44 P CB 0.506 32.236 31.700 0.050 0.000 0.881 45 K N 1.143 121.554 120.400 0.018 0.000 2.237 45 K HA 0.400 4.720 4.320 0.000 0.000 0.270 45 K C 1.207 177.825 176.600 0.029 0.000 1.015 45 K CA 0.672 56.970 56.287 0.018 0.000 0.949 45 K CB -0.089 32.417 32.500 0.011 0.000 0.976 45 K HN 0.690 nan 8.250 nan 0.000 0.472 46 G N 1.217 110.038 108.800 0.035 0.000 2.284 46 G HA2 -0.234 3.726 3.960 0.000 0.000 0.230 46 G HA3 -0.234 3.726 3.960 0.000 0.000 0.230 46 G C -0.305 174.637 174.900 0.070 0.000 1.021 46 G CA 0.011 45.138 45.100 0.045 0.000 0.619 46 G HN 0.506 nan 8.290 nan 0.000 0.510 47 V N 2.014 121.974 119.914 0.078 0.000 2.461 47 V HA 0.480 4.600 4.120 0.000 0.000 0.275 47 V C 0.480 176.665 176.094 0.151 0.000 1.047 47 V CA -0.555 61.821 62.300 0.127 0.000 0.955 47 V CB 1.544 33.455 31.823 0.146 0.000 0.988 47 V HN 0.420 nan 8.190 nan 0.000 0.471 48 N N 4.336 123.189 118.700 0.255 0.000 2.402 48 N HA 0.040 4.780 4.740 0.000 0.000 0.252 48 N C 1.367 177.054 175.510 0.295 0.000 1.118 48 N CA -0.295 52.905 53.050 0.251 0.000 0.945 48 N CB 0.886 39.554 38.487 0.301 0.000 1.147 48 N HN 0.785 nan 8.380 nan 0.000 0.495 49 E N 3.484 123.739 120.200 0.093 0.000 2.333 49 E HA -0.194 4.156 4.350 0.000 0.000 0.198 49 E C 1.038 177.713 176.600 0.126 0.000 1.007 49 E CA 0.968 57.348 56.400 -0.034 0.000 0.845 49 E CB -0.346 29.220 29.700 -0.223 0.000 0.766 49 E HN 0.555 nan 8.360 nan 0.000 0.507 50 A N 0.794 123.660 122.820 0.077 0.000 2.024 50 A HA -0.107 4.213 4.320 0.000 0.000 0.220 50 A C 1.787 179.399 177.584 0.047 0.000 1.164 50 A CA 0.994 53.035 52.037 0.007 0.000 0.643 50 A CB -0.960 17.967 19.000 -0.121 0.000 0.806 50 A HN 0.250 nan 8.150 nan 0.000 0.451 51 F N -1.588 118.488 119.950 0.210 0.000 2.408 51 F HA -0.061 4.466 4.527 0.000 0.000 0.300 51 F C 1.694 177.627 175.800 0.222 0.000 1.090 51 F CA 0.754 58.861 58.000 0.179 0.000 1.427 51 F CB -0.459 38.632 39.000 0.150 0.000 1.070 51 F HN 0.239 nan 8.300 nan 0.000 0.549 52 F N 0.121 120.222 119.950 0.252 0.000 2.293 52 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 52 F C 2.407 178.333 175.800 0.210 0.000 1.086 52 F CA 1.278 59.456 58.000 0.296 0.000 1.375 52 F CB -1.457 37.720 39.000 0.295 0.000 1.045 52 F HN -0.147 nan 8.300 nan 0.000 0.516 53 T N -0.928 113.798 114.554 0.286 0.000 2.674 53 T HA -0.268 4.082 4.350 0.000 0.000 0.265 53 T C 1.903 176.667 174.700 0.106 0.000 1.039 53 T CA 1.677 63.877 62.100 0.166 0.000 1.150 53 T CB -0.345 68.585 68.868 0.102 0.000 0.864 53 T HN 0.100 nan 8.240 nan 0.000 0.427 54 Q N 0.595 120.442 119.800 0.078 0.000 2.079 54 Q HA 0.099 4.439 4.340 0.000 0.000 0.200 54 Q C 2.149 178.133 176.000 -0.027 0.000 0.974 54 Q CA 1.201 57.023 55.803 0.032 0.000 0.840 54 Q CB -0.640 28.120 28.738 0.038 0.000 0.898 54 Q HN 0.492 nan 8.270 nan 0.000 0.430 55 L N -0.432 120.734 121.223 -0.095 0.000 2.042 55 L HA -0.230 4.111 4.340 0.000 0.000 0.210 55 L C 2.338 179.050 176.870 -0.264 0.000 1.076 55 L CA 1.520 56.130 54.840 -0.383 0.000 0.749 55 L CB -0.437 41.071 42.059 -0.918 0.000 0.893 55 L HN 0.196 nan 8.230 nan 0.000 0.432 56 S N -0.607 115.114 115.700 0.036 0.000 2.368 56 S HA -0.208 4.262 4.470 0.000 0.000 0.225 56 S C 1.781 176.434 174.600 0.088 0.000 1.030 56 S CA 1.318 59.643 58.200 0.209 0.000 0.999 56 S CB -0.241 63.116 63.200 0.262 0.000 0.844 56 S HN 0.450 nan 8.310 nan 0.000 0.459 57 E N 0.767 120.997 120.200 0.049 0.000 2.058 57 E HA -0.157 4.193 4.350 0.000 0.000 0.194 57 E C 2.176 178.779 176.600 0.004 0.000 0.997 57 E CA 1.025 57.442 56.400 0.028 0.000 0.801 57 E CB -0.090 29.623 29.700 0.022 0.000 0.746 57 E HN 0.441 nan 8.360 nan 0.000 0.450 58 E N 0.409 120.593 120.200 -0.027 0.000 2.107 58 E HA -0.105 4.245 4.350 0.000 0.000 0.191 58 E C 2.350 178.926 176.600 -0.040 0.000 0.982 58 E CA 0.579 56.952 56.400 -0.044 0.000 0.809 58 E CB -0.150 29.505 29.700 -0.076 0.000 0.756 58 E HN 0.127 nan 8.360 nan 0.000 0.459 59 V N 1.515 121.403 119.914 -0.042 0.000 2.427 59 V HA -0.217 3.903 4.120 0.000 0.000 0.248 59 V C 2.376 178.487 176.094 0.028 0.000 1.051 59 V CA 1.724 64.025 62.300 0.002 0.000 1.048 59 V CB -0.401 31.467 31.823 0.074 0.000 0.666 59 V HN 0.139 nan 8.190 nan 0.000 0.456 60 E N 0.511 120.733 120.200 0.037 0.000 2.077 60 E HA -0.236 4.115 4.350 0.000 0.000 0.193 60 E C 2.339 178.950 176.600 0.017 0.000 0.989 60 E CA 1.563 57.983 56.400 0.033 0.000 0.800 60 E CB -0.319 29.403 29.700 0.037 0.000 0.746 60 E HN 0.498 nan 8.360 nan 0.000 0.452 61 R N -0.307 120.198 120.500 0.008 0.000 2.081 61 R HA -0.147 4.193 4.340 0.000 0.000 0.235 61 R C 2.301 178.600 176.300 -0.002 0.000 1.131 61 R CA 1.437 57.538 56.100 0.002 0.000 0.960 61 R CB -0.463 29.835 30.300 -0.004 0.000 0.856 61 R HN 0.285 nan 8.270 nan 0.000 0.436 62 L N 1.445 122.664 121.223 -0.005 0.000 2.012 62 L HA -0.154 4.186 4.340 0.000 0.000 0.210 62 L C 1.800 178.670 176.870 -0.000 0.000 1.073 62 L CA 1.936 56.771 54.840 -0.007 0.000 0.748 62 L CB -0.365 41.686 42.059 -0.013 0.000 0.891 62 L HN 0.088 nan 8.230 nan 0.000 0.431 63 K N -0.653 119.751 120.400 0.007 0.000 2.057 63 K HA -0.151 4.169 4.320 0.000 0.000 0.207 63 K C 2.034 178.638 176.600 0.007 0.000 1.049 63 K CA 1.515 57.808 56.287 0.010 0.000 0.931 63 K CB -0.168 32.343 32.500 0.018 0.000 0.714 63 K HN 0.316 nan 8.250 nan 0.000 0.440 64 E N 0.824 121.028 120.200 0.007 0.000 2.106 64 E HA -0.140 4.210 4.350 0.000 0.000 0.192 64 E C 2.087 178.688 176.600 0.003 0.000 0.984 64 E CA 0.894 57.298 56.400 0.006 0.000 0.806 64 E CB -0.092 29.612 29.700 0.007 0.000 0.750 64 E HN 0.307 nan 8.360 nan 0.000 0.458 65 L N 0.396 121.619 121.223 -0.000 0.000 2.017 65 L HA -0.158 4.182 4.340 0.000 0.000 0.208 65 L C 2.526 179.393 176.870 -0.005 0.000 1.073 65 L CA 0.931 55.769 54.840 -0.004 0.000 0.745 65 L CB -0.359 41.696 42.059 -0.007 0.000 0.894 65 L HN 0.088 nan 8.230 nan 0.000 0.432 66 I N -0.173 120.394 120.570 -0.005 0.000 2.286 66 I HA -0.299 3.871 4.170 0.000 0.000 0.248 66 I C 2.004 178.119 176.117 -0.002 0.000 1.115 66 I CA 1.547 62.844 61.300 -0.005 0.000 1.392 66 I CB -0.452 37.546 38.000 -0.005 0.000 1.065 66 I HN 0.349 nan 8.210 nan 0.000 0.418 67 N N 0.739 119.439 118.700 0.001 0.000 2.166 67 N HA -0.154 4.587 4.740 0.000 0.000 0.186 67 N C 1.979 177.490 175.510 0.003 0.000 1.019 67 N CA 1.049 54.101 53.050 0.003 0.000 0.856 67 N CB -0.148 38.342 38.487 0.005 0.000 0.993 67 N HN 0.339 nan 8.380 nan 0.000 0.426 68 A N 0.989 123.810 122.820 0.002 0.000 1.902 68 A HA -0.110 4.210 4.320 0.000 0.000 0.217 68 A C 2.082 179.668 177.584 0.003 0.000 1.181 68 A CA 0.969 53.008 52.037 0.003 0.000 0.623 68 A CB -0.581 18.420 19.000 0.002 0.000 0.818 68 A HN 0.170 nan 8.150 nan 0.000 0.443 69 L N 0.621 121.843 121.223 -0.002 0.000 2.017 69 L HA -0.174 4.166 4.340 0.000 0.000 0.208 69 L C 1.968 178.837 176.870 -0.001 0.000 1.073 69 L CA 2.188 57.025 54.840 -0.005 0.000 0.745 69 L CB -1.117 40.934 42.059 -0.014 0.000 0.894 69 L HN 0.510 nan 8.230 nan 0.000 0.432 70 N N -0.714 117.986 118.700 -0.000 0.000 2.061 70 N HA -0.304 4.436 4.740 0.000 0.000 0.193 70 N C 1.739 177.252 175.510 0.006 0.000 1.030 70 N CA 1.568 54.619 53.050 0.003 0.000 0.856 70 N CB -0.153 38.336 38.487 0.003 0.000 1.023 70 N HN 0.277 nan 8.380 nan 0.000 0.424 71 K N 1.543 121.947 120.400 0.007 0.000 2.057 71 K HA -0.039 4.282 4.320 0.000 0.000 0.206 71 K C 1.710 178.318 176.600 0.012 0.000 1.050 71 K CA 1.082 57.374 56.287 0.009 0.000 0.935 71 K CB -0.287 32.218 32.500 0.008 0.000 0.715 71 K HN 0.153 nan 8.250 nan 0.000 0.439 72 I N 1.342 121.921 120.570 0.015 0.000 2.163 72 I HA -0.291 3.879 4.170 0.000 0.000 0.243 72 I C 2.621 178.754 176.117 0.027 0.000 1.085 72 I CA 1.497 62.812 61.300 0.024 0.000 1.347 72 I CB -0.350 37.668 38.000 0.029 0.000 1.044 72 I HN 0.325 nan 8.210 nan 0.000 0.408 73 K N 1.550 121.962 120.400 0.021 0.000 2.211 73 K HA -0.261 4.059 4.320 0.000 0.000 0.204 73 K C 2.090 178.698 176.600 0.014 0.000 1.047 73 K CA 1.505 57.804 56.287 0.020 0.000 0.935 73 K CB -0.088 32.419 32.500 0.011 0.000 0.728 73 K HN 0.204 nan 8.250 nan 0.000 0.452 74 K N -0.188 120.218 120.400 0.011 0.000 2.211 74 K HA -0.100 4.220 4.320 0.000 0.000 0.204 74 K C 1.820 178.422 176.600 0.002 0.000 1.047 74 K CA 1.310 57.601 56.287 0.006 0.000 0.935 74 K CB -0.250 32.254 32.500 0.007 0.000 0.728 74 K HN 0.333 nan 8.250 nan 0.000 0.452 75 G N 0.310 109.114 108.800 0.006 0.000 2.559 75 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 75 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 75 G C 1.102 175.997 174.900 -0.008 0.000 1.126 75 G CA 0.246 45.347 45.100 0.000 0.000 0.778 75 G HN 0.216 nan 8.290 nan 0.000 0.543 76 L N 0.268 121.489 121.223 -0.003 0.000 2.607 76 L HA 0.350 4.690 4.340 0.000 0.000 0.228 76 L C 0.655 177.502 176.870 -0.037 0.000 1.123 76 L CA -0.384 54.448 54.840 -0.013 0.000 0.890 76 L CB 0.037 42.105 42.059 0.014 0.000 1.103 76 L HN 0.064 nan 8.230 nan 0.000 0.468 77 L N 1.025 122.227 121.223 -0.035 0.000 2.490 77 L HA 0.123 4.464 4.340 0.000 0.000 0.274 77 L C -0.370 176.437 176.870 -0.106 0.000 1.201 77 L CA 0.073 54.885 54.840 -0.048 0.000 0.869 77 L CB 0.947 42.993 42.059 -0.021 0.000 1.123 77 L HN -0.160 nan 8.230 nan 0.000 0.484 78 V N 4.036 123.851 119.914 -0.165 0.000 2.531 78 V HA 0.325 4.445 4.120 0.000 0.000 0.301 78 V C -0.215 175.678 176.094 -0.334 0.000 1.034 78 V CA -0.450 61.614 62.300 -0.394 0.000 0.865 78 V CB 1.348 32.826 31.823 -0.575 0.000 0.995 78 V HN 0.747 nan 8.190 nan 0.000 0.424 79 F N 2.892 122.845 119.950 0.005 0.000 3.034 79 F HA -0.208 4.319 4.527 0.000 0.000 0.286 79 F C 1.583 177.386 175.800 0.005 0.000 0.804 79 F CA 1.313 59.316 58.000 0.004 0.000 1.161 79 F CB -1.934 37.069 39.000 0.004 0.000 1.317 79 F HN 1.082 nan 8.300 nan 0.000 0.453 80 G N -1.243 107.624 108.800 0.111 0.000 2.159 80 G HA2 -0.115 3.845 3.960 0.000 0.000 0.256 80 G HA3 -0.115 3.845 3.960 0.000 0.000 0.256 80 G C 0.317 175.251 174.900 0.057 0.000 0.977 80 G CA 0.368 45.511 45.100 0.072 0.000 0.652 80 G HN 0.832 nan 8.290 nan 0.000 0.531 81 S N 0.000 115.734 115.700 0.056 0.000 0.000 81 S HA 0.000 4.470 4.470 0.000 0.000 0.000 81 S CA 0.000 58.227 58.200 0.045 0.000 0.000 81 S CB 0.000 63.246 63.200 0.077 0.000 0.000 81 S HN 0.000 nan 8.310 nan 0.000 0.000