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 1i4j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDALEDRLY VKAAYVDEGP AXXXVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK 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 0.000 176.154 176.300 -0.243 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.228 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 E N 1.929 121.937 120.200 -0.319 0.000 2.340 2 E HA 0.878 5.228 4.350 0.000 0.000 0.273 2 E C -1.488 175.020 176.600 -0.154 0.000 0.891 2 E CA -0.925 55.358 56.400 -0.195 0.000 0.757 2 E CB 2.863 32.499 29.700 -0.107 0.000 1.231 2 E HN 0.393 nan 8.360 nan 0.000 0.439 3 A N 2.363 125.147 122.820 -0.060 0.000 2.414 3 A HA 0.721 5.041 4.320 0.000 0.000 0.306 3 A C -1.020 176.559 177.584 -0.008 0.000 1.054 3 A CA -0.782 51.281 52.037 0.045 0.000 0.724 3 A CB 1.454 20.503 19.000 0.082 0.000 1.267 3 A HN 0.760 nan 8.150 nan 0.000 0.418 4 K N 0.284 120.686 120.400 0.003 0.000 2.533 4 K HA 0.899 5.219 4.320 0.000 0.000 0.272 4 K C -0.990 175.586 176.600 -0.039 0.000 0.985 4 K CA -0.514 55.751 56.287 -0.037 0.000 0.876 4 K CB 2.170 34.646 32.500 -0.041 0.000 1.452 4 K HN 1.511 nan 8.250 nan 0.000 0.439 5 A N 1.465 124.246 122.820 -0.066 0.000 2.572 5 A HA 0.750 5.070 4.320 0.000 0.000 0.295 5 A C -1.209 176.322 177.584 -0.088 0.000 1.072 5 A CA -1.007 50.992 52.037 -0.063 0.000 0.691 5 A CB 1.110 20.077 19.000 -0.056 0.000 1.291 5 A HN 0.861 nan 8.150 nan 0.000 0.404 6 I N -1.412 119.112 120.570 -0.076 0.000 2.619 6 I HA 0.860 5.030 4.170 0.000 0.000 0.292 6 I C -0.288 175.791 176.117 -0.063 0.000 1.100 6 I CA -0.974 60.272 61.300 -0.090 0.000 1.043 6 I CB 2.171 40.112 38.000 -0.099 0.000 1.239 6 I HN 0.789 nan 8.210 nan 0.000 0.420 7 A N 6.279 129.067 122.820 -0.052 0.000 2.303 7 A HA 0.777 5.097 4.320 0.000 0.000 0.320 7 A C -0.388 177.194 177.584 -0.003 0.000 1.192 7 A CA -0.784 51.244 52.037 -0.016 0.000 0.821 7 A CB 0.996 19.996 19.000 0.001 0.000 1.188 7 A HN 0.770 nan 8.150 nan 0.000 0.492 8 R N 1.414 121.920 120.500 0.011 0.000 2.668 8 R HA 0.427 4.767 4.340 0.000 0.000 0.279 8 R C -0.948 175.456 176.300 0.173 0.000 0.976 8 R CA -0.650 55.464 56.100 0.023 0.000 0.978 8 R CB 0.565 30.732 30.300 -0.221 0.000 1.133 8 R HN 0.755 nan 8.270 nan 0.000 0.484 9 Y N -1.461 119.034 120.300 0.325 0.000 3.305 9 Y HA -0.223 4.327 4.550 0.000 0.000 0.212 9 Y C 0.087 175.958 175.900 -0.048 0.000 1.248 9 Y CA -0.061 58.086 58.100 0.078 0.000 1.359 9 Y CB -2.109 36.398 38.460 0.079 0.000 1.407 9 Y HN 0.259 nan 8.280 nan 0.000 0.572 10 V N 0.872 120.768 119.914 -0.030 0.000 2.572 10 V HA 0.026 4.146 4.120 0.000 0.000 0.291 10 V C 1.266 177.202 176.094 -0.263 0.000 1.039 10 V CA -0.395 61.772 62.300 -0.221 0.000 1.055 10 V CB 1.123 32.748 31.823 -0.331 0.000 0.969 10 V HN 0.289 nan 8.190 nan 0.000 0.482 11 R N 4.181 124.496 120.500 -0.308 0.000 4.860 11 R HA 0.357 4.697 4.340 0.000 0.000 0.191 11 R C -1.026 175.142 176.300 -0.220 0.000 1.936 11 R CA 0.047 56.030 56.100 -0.196 0.000 1.609 11 R CB -0.576 29.664 30.300 -0.101 0.000 1.392 11 R HN 0.498 nan 8.270 nan 0.000 0.844 12 I N -1.145 119.287 120.570 -0.230 0.000 2.722 12 I HA 0.081 4.251 4.170 0.000 0.000 0.295 12 I C 0.111 176.169 176.117 -0.098 0.000 1.161 12 I CA -0.695 60.518 61.300 -0.145 0.000 1.032 12 I CB 2.068 39.973 38.000 -0.158 0.000 1.244 12 I HN -0.039 nan 8.210 nan 0.000 0.421 13 S N 5.381 121.051 115.700 -0.051 0.000 2.537 13 S HA 0.210 4.680 4.470 0.000 0.000 0.286 13 S C -1.658 172.919 174.600 -0.040 0.000 1.299 13 S CA -0.606 57.569 58.200 -0.041 0.000 1.067 13 S CB 0.643 63.832 63.200 -0.018 0.000 0.864 13 S HN 0.413 nan 8.310 nan 0.000 0.494 14 P HA -0.122 nan 4.420 nan 0.000 0.216 14 P C 1.737 179.028 177.300 -0.014 0.000 1.150 14 P CA 0.670 63.746 63.100 -0.039 0.000 0.843 14 P CB 0.090 31.763 31.700 -0.046 0.000 0.787 15 R N 0.559 121.053 120.500 -0.010 0.000 2.081 15 R HA -0.119 4.222 4.340 0.000 0.000 0.235 15 R C 1.834 178.139 176.300 0.008 0.000 1.131 15 R CA 1.723 57.823 56.100 0.001 0.000 0.960 15 R CB -0.499 29.801 30.300 0.000 0.000 0.856 15 R HN 0.207 nan 8.270 nan 0.000 0.436 16 K N -0.360 120.046 120.400 0.009 0.000 2.057 16 K HA -0.042 4.278 4.320 0.000 0.000 0.206 16 K C 2.044 178.661 176.600 0.029 0.000 1.050 16 K CA 1.329 57.630 56.287 0.022 0.000 0.935 16 K CB -0.038 32.479 32.500 0.028 0.000 0.715 16 K HN -0.013 nan 8.250 nan 0.000 0.439 17 V N 1.484 121.410 119.914 0.021 0.000 2.427 17 V HA -0.222 3.898 4.120 0.000 0.000 0.248 17 V C 2.116 178.225 176.094 0.025 0.000 1.051 17 V CA 1.568 63.884 62.300 0.027 0.000 1.048 17 V CB -0.560 31.267 31.823 0.006 0.000 0.666 17 V HN 0.255 nan 8.190 nan 0.000 0.456 18 R N -0.172 120.341 120.500 0.021 0.000 2.105 18 R HA -0.142 4.198 4.340 0.000 0.000 0.239 18 R C 2.297 178.614 176.300 0.028 0.000 1.135 18 R CA 1.478 57.594 56.100 0.026 0.000 0.967 18 R CB -0.516 29.798 30.300 0.023 0.000 0.861 18 R HN 0.412 nan 8.270 nan 0.000 0.442 19 L N 0.095 121.334 121.223 0.027 0.000 2.042 19 L HA -0.218 4.123 4.340 0.000 0.000 0.210 19 L C 2.257 179.145 176.870 0.031 0.000 1.076 19 L CA 1.201 56.058 54.840 0.028 0.000 0.749 19 L CB -0.367 41.709 42.059 0.029 0.000 0.893 19 L HN 0.093 nan 8.230 nan 0.000 0.432 20 V N -0.552 119.383 119.914 0.033 0.000 2.323 20 V HA -0.189 3.931 4.120 0.000 0.000 0.244 20 V C 2.446 178.556 176.094 0.026 0.000 1.041 20 V CA 1.509 63.828 62.300 0.033 0.000 1.025 20 V CB -0.337 31.510 31.823 0.041 0.000 0.656 20 V HN 0.433 nan 8.190 nan 0.000 0.451 21 V N -1.624 118.304 119.914 0.023 0.000 2.594 21 V HA -0.194 3.926 4.120 0.000 0.000 0.253 21 V C 1.961 178.071 176.094 0.026 0.000 1.069 21 V CA 2.129 64.440 62.300 0.017 0.000 1.082 21 V CB -0.895 30.936 31.823 0.014 0.000 0.680 21 V HN 0.449 nan 8.190 nan 0.000 0.469 22 D N 0.612 121.031 120.400 0.031 0.000 2.264 22 D HA -0.001 4.639 4.640 0.000 0.000 0.208 22 D C 2.074 178.392 176.300 0.031 0.000 0.966 22 D CA 1.207 55.227 54.000 0.033 0.000 0.864 22 D CB 0.010 40.829 40.800 0.031 0.000 0.933 22 D HN 0.478 nan 8.370 nan 0.000 0.499 23 L N 0.626 121.867 121.223 0.029 0.000 2.156 23 L HA -0.029 4.311 4.340 0.000 0.000 0.208 23 L C 2.373 179.262 176.870 0.031 0.000 1.095 23 L CA 0.709 55.568 54.840 0.030 0.000 0.770 23 L CB -0.251 41.826 42.059 0.031 0.000 0.914 23 L HN 0.088 nan 8.230 nan 0.000 0.439 24 I N -3.697 116.888 120.570 0.026 0.000 3.783 24 I HA 0.092 4.262 4.170 0.000 0.000 0.310 24 I C 1.353 177.489 176.117 0.031 0.000 1.274 24 I CA -0.281 61.034 61.300 0.025 0.000 1.294 24 I CB -0.052 37.953 38.000 0.009 0.000 1.051 24 I HN -0.036 nan 8.210 nan 0.000 0.435 25 R N 2.332 122.852 120.500 0.034 0.000 2.502 25 R HA 0.216 4.556 4.340 0.000 0.000 0.292 25 R C 1.240 177.582 176.300 0.070 0.000 0.998 25 R CA 1.430 57.556 56.100 0.043 0.000 1.056 25 R CB 0.187 30.515 30.300 0.047 0.000 0.939 25 R HN 0.614 nan 8.270 nan 0.000 0.411 26 G N 2.908 111.773 108.800 0.109 0.000 2.205 26 G HA2 -0.244 3.716 3.960 0.000 0.000 0.261 26 G HA3 -0.244 3.716 3.960 0.000 0.000 0.261 26 G C -0.223 174.785 174.900 0.180 0.000 0.980 26 G CA 0.111 45.320 45.100 0.182 0.000 0.632 26 G HN 0.488 nan 8.290 nan 0.000 0.533 27 K N 1.117 121.595 120.400 0.130 0.000 2.118 27 K HA 0.606 4.926 4.320 0.000 0.000 0.264 27 K C 0.733 177.413 176.600 0.134 0.000 1.000 27 K CA -0.360 55.988 56.287 0.101 0.000 0.929 27 K CB 1.196 33.734 32.500 0.063 0.000 1.021 27 K HN 0.160 nan 8.250 nan 0.000 0.463 28 S N 1.286 117.046 115.700 0.101 0.000 2.589 28 S HA -0.025 4.445 4.470 0.000 0.000 0.265 28 S C 1.500 176.146 174.600 0.077 0.000 1.342 28 S CA -0.537 57.727 58.200 0.107 0.000 1.005 28 S CB 0.402 63.639 63.200 0.061 0.000 0.909 28 S HN 0.541 nan 8.310 nan 0.000 0.555 29 L N 2.060 123.323 121.223 0.066 0.000 2.012 29 L HA -0.108 4.232 4.340 0.000 0.000 0.210 29 L C 2.255 179.140 176.870 0.025 0.000 1.073 29 L CA 1.999 56.859 54.840 0.033 0.000 0.748 29 L CB -0.972 41.102 42.059 0.025 0.000 0.891 29 L HN 0.918 nan 8.230 nan 0.000 0.431 30 E N -0.440 119.779 120.200 0.031 0.000 2.058 30 E HA -0.275 4.075 4.350 0.000 0.000 0.194 30 E C 1.914 178.533 176.600 0.032 0.000 0.997 30 E CA 1.803 58.220 56.400 0.028 0.000 0.801 30 E CB -0.161 29.557 29.700 0.031 0.000 0.746 30 E HN 0.715 nan 8.360 nan 0.000 0.450 31 E N 0.271 120.494 120.200 0.039 0.000 2.106 31 E HA -0.168 4.182 4.350 0.000 0.000 0.192 31 E C 2.105 178.728 176.600 0.038 0.000 0.984 31 E CA 0.819 57.246 56.400 0.044 0.000 0.806 31 E CB -0.165 29.561 29.700 0.045 0.000 0.750 31 E HN 0.365 nan 8.360 nan 0.000 0.458 32 A N 1.746 124.583 122.820 0.030 0.000 1.902 32 A HA -0.216 4.104 4.320 0.000 0.000 0.217 32 A C 2.111 179.693 177.584 -0.004 0.000 1.181 32 A CA 1.445 53.491 52.037 0.016 0.000 0.623 32 A CB -0.428 18.578 19.000 0.009 0.000 0.818 32 A HN 0.068 nan 8.150 nan 0.000 0.443 33 R N -0.326 120.168 120.500 -0.011 0.000 2.083 33 R HA -0.149 4.191 4.340 0.000 0.000 0.237 33 R C 2.093 178.355 176.300 -0.063 0.000 1.137 33 R CA 1.840 57.917 56.100 -0.038 0.000 0.951 33 R CB -0.493 29.790 30.300 -0.029 0.000 0.851 33 R HN 0.724 nan 8.270 nan 0.000 0.434 34 N N 0.116 118.806 118.700 -0.016 0.000 2.120 34 N HA -0.139 4.601 4.740 0.000 0.000 0.188 34 N C 1.685 177.207 175.510 0.019 0.000 1.024 34 N CA 0.857 53.917 53.050 0.015 0.000 0.852 34 N CB -0.016 38.553 38.487 0.136 0.000 1.003 34 N HN 0.072 nan 8.380 nan 0.000 0.424 35 I N 1.433 122.030 120.570 0.045 0.000 2.179 35 I HA -0.215 3.955 4.170 0.000 0.000 0.242 35 I C 2.087 178.206 176.117 0.003 0.000 1.088 35 I CA 1.299 62.634 61.300 0.058 0.000 1.357 35 I CB -1.086 36.942 38.000 0.046 0.000 1.051 35 I HN 0.223 nan 8.210 nan 0.000 0.409 36 L N -0.343 120.855 121.223 -0.042 0.000 2.201 36 L HA -0.139 4.202 4.340 0.000 0.000 0.212 36 L C 2.672 179.467 176.870 -0.124 0.000 1.105 36 L CA 0.744 55.549 54.840 -0.058 0.000 0.775 36 L CB -0.541 41.485 42.059 -0.056 0.000 0.913 36 L HN 0.166 nan 8.230 nan 0.000 0.440 37 R N -0.530 119.809 120.500 -0.268 0.000 2.115 37 R HA -0.079 4.261 4.340 0.000 0.000 0.226 37 R C 1.530 177.508 176.300 -0.536 0.000 1.100 37 R CA 1.154 56.968 56.100 -0.477 0.000 0.980 37 R CB -0.139 29.692 30.300 -0.781 0.000 0.875 37 R HN 0.345 nan 8.270 nan 0.000 0.445 38 Y N -0.740 119.568 120.300 0.013 0.000 2.458 38 Y HA 0.190 4.740 4.550 0.000 0.000 0.256 38 Y C 0.936 176.844 175.900 0.013 0.000 1.159 38 Y CA -0.373 57.734 58.100 0.011 0.000 1.261 38 Y CB 0.073 38.539 38.460 0.010 0.000 1.119 38 Y HN -0.210 nan 8.280 nan 0.000 0.524 39 T N 0.355 114.959 114.554 0.085 0.000 2.922 39 T HA 0.192 4.542 4.350 0.000 0.000 0.285 39 T C 0.586 175.317 174.700 0.051 0.000 1.005 39 T CA -0.353 61.788 62.100 0.069 0.000 1.061 39 T CB 0.515 69.411 68.868 0.048 0.000 1.007 39 T HN 0.282 nan 8.240 nan 0.000 0.502 40 N N 1.799 120.529 118.700 0.050 0.000 2.234 40 N HA 0.222 4.963 4.740 0.000 0.000 0.227 40 N C -0.457 175.075 175.510 0.037 0.000 1.151 40 N CA -0.270 52.804 53.050 0.040 0.000 0.865 40 N CB 0.440 38.951 38.487 0.040 0.000 1.066 40 N HN 0.457 nan 8.380 nan 0.000 0.515 41 K N 0.980 121.405 120.400 0.042 0.000 2.350 41 K HA 0.236 4.556 4.320 0.000 0.000 0.279 41 K C -0.024 176.612 176.600 0.060 0.000 1.027 41 K CA -0.501 55.814 56.287 0.047 0.000 0.969 41 K CB 0.720 33.248 32.500 0.046 0.000 0.954 41 K HN -0.082 nan 8.250 nan 0.000 0.474 42 R N 0.652 121.193 120.500 0.067 0.000 2.522 42 R HA 0.086 4.426 4.340 0.000 0.000 0.284 42 R C 1.135 177.514 176.300 0.133 0.000 1.032 42 R CA 1.169 57.328 56.100 0.098 0.000 1.049 42 R CB 0.062 30.416 30.300 0.090 0.000 0.956 42 R HN 0.996 nan 8.270 nan 0.000 0.422 43 G N 0.859 109.784 108.800 0.209 0.000 2.278 43 G HA2 -0.290 3.670 3.960 0.000 0.000 0.210 43 G HA3 -0.290 3.670 3.960 0.000 0.000 0.210 43 G C 1.034 176.052 174.900 0.196 0.000 1.000 43 G CA 0.300 45.562 45.100 0.269 0.000 0.635 43 G HN 0.671 nan 8.290 nan 0.000 0.495 44 A N -0.007 122.881 122.820 0.113 0.000 1.908 44 A HA 0.066 4.386 4.320 0.000 0.000 0.218 44 A C 1.992 179.591 177.584 0.025 0.000 1.181 44 A CA 2.418 54.489 52.037 0.057 0.000 0.627 44 A CB -0.687 18.334 19.000 0.035 0.000 0.818 44 A HN 1.375 nan 8.150 nan 0.000 0.445 45 Y N -0.365 119.861 120.300 -0.124 0.000 2.165 45 Y HA -0.234 4.316 4.550 0.000 0.000 0.286 45 Y C 1.855 177.597 175.900 -0.264 0.000 1.155 45 Y CA 1.916 59.862 58.100 -0.256 0.000 1.164 45 Y CB -0.552 37.648 38.460 -0.434 0.000 0.978 45 Y HN 0.268 nan 8.280 nan 0.000 0.513 46 F N -1.117 118.745 119.950 -0.146 0.000 2.186 46 F HA -0.144 4.383 4.527 0.000 0.000 0.299 46 F C 2.409 178.093 175.800 -0.193 0.000 1.090 46 F CA 1.334 59.202 58.000 -0.220 0.000 1.307 46 F CB -0.990 37.983 39.000 -0.045 0.000 1.019 46 F HN -0.118 nan 8.300 nan 0.000 0.489 47 V N -0.255 119.681 119.914 0.038 0.000 2.453 47 V HA -0.224 3.897 4.120 0.000 0.000 0.247 47 V C 2.531 178.579 176.094 -0.078 0.000 1.048 47 V CA 1.562 63.853 62.300 -0.014 0.000 1.049 47 V CB -1.191 30.634 31.823 0.003 0.000 0.672 47 V HN 0.336 nan 8.190 nan 0.000 0.457 48 A N -0.132 122.613 122.820 -0.125 0.000 1.930 48 A HA -0.247 4.073 4.320 0.000 0.000 0.217 48 A C 2.303 179.780 177.584 -0.179 0.000 1.175 48 A CA 2.096 54.049 52.037 -0.140 0.000 0.627 48 A CB -0.418 18.498 19.000 -0.141 0.000 0.815 48 A HN 0.523 nan 8.150 nan 0.000 0.443 49 K N -0.298 119.933 120.400 -0.283 0.000 2.057 49 K HA -0.081 4.239 4.320 0.000 0.000 0.207 49 K C 1.705 178.226 176.600 -0.132 0.000 1.049 49 K CA 1.588 57.721 56.287 -0.255 0.000 0.931 49 K CB -0.210 32.068 32.500 -0.370 0.000 0.714 49 K HN 0.229 nan 8.250 nan 0.000 0.440 50 V N 1.441 121.295 119.914 -0.101 0.000 2.427 50 V HA -0.208 3.912 4.120 0.000 0.000 0.248 50 V C 2.188 178.237 176.094 -0.076 0.000 1.051 50 V CA 1.284 63.539 62.300 -0.074 0.000 1.048 50 V CB -0.418 31.364 31.823 -0.068 0.000 0.666 50 V HN 0.342 nan 8.190 nan 0.000 0.456 51 L N 0.304 121.480 121.223 -0.079 0.000 2.046 51 L HA -0.122 4.218 4.340 0.000 0.000 0.208 51 L C 2.461 179.295 176.870 -0.060 0.000 1.077 51 L CA 1.940 56.739 54.840 -0.069 0.000 0.747 51 L CB -0.718 41.303 42.059 -0.063 0.000 0.896 51 L HN 0.246 nan 8.230 nan 0.000 0.432 52 E N -0.581 119.579 120.200 -0.066 0.000 2.150 52 E HA -0.114 4.236 4.350 0.000 0.000 0.193 52 E C 2.264 178.838 176.600 -0.044 0.000 0.985 52 E CA 1.213 57.582 56.400 -0.053 0.000 0.814 52 E CB -0.211 29.453 29.700 -0.060 0.000 0.752 52 E HN 0.522 nan 8.360 nan 0.000 0.466 53 S N 0.848 116.519 115.700 -0.049 0.000 2.387 53 S HA -0.058 4.413 4.470 0.000 0.000 0.226 53 S C 2.067 176.646 174.600 -0.035 0.000 1.026 53 S CA 0.895 59.071 58.200 -0.039 0.000 0.972 53 S CB -0.049 63.127 63.200 -0.041 0.000 0.814 53 S HN 0.384 nan 8.310 nan 0.000 0.477 54 A N 1.610 124.405 122.820 -0.042 0.000 1.930 54 A HA 0.157 4.477 4.320 0.000 0.000 0.217 54 A C 2.329 179.899 177.584 -0.023 0.000 1.175 54 A CA 1.598 53.612 52.037 -0.038 0.000 0.627 54 A CB -0.999 17.967 19.000 -0.057 0.000 0.815 54 A HN 0.496 nan 8.150 nan 0.000 0.443 55 A N -0.044 122.761 122.820 -0.025 0.000 1.902 55 A HA 0.171 4.491 4.320 0.000 0.000 0.217 55 A C 2.508 180.090 177.584 -0.004 0.000 1.181 55 A CA 2.035 54.065 52.037 -0.013 0.000 0.623 55 A CB -1.036 17.955 19.000 -0.015 0.000 0.818 55 A HN 1.050 nan 8.150 nan 0.000 0.443 56 A N 0.215 123.028 122.820 -0.012 0.000 1.933 56 A HA -0.233 4.087 4.320 0.000 0.000 0.218 56 A C 1.909 179.487 177.584 -0.009 0.000 1.175 56 A CA 1.746 53.777 52.037 -0.010 0.000 0.628 56 A CB -0.892 18.098 19.000 -0.016 0.000 0.814 56 A HN 0.732 nan 8.150 nan 0.000 0.444 57 N N -0.165 118.529 118.700 -0.009 0.000 2.188 57 N HA -0.070 4.671 4.740 0.000 0.000 0.184 57 N C 1.957 177.479 175.510 0.020 0.000 1.018 57 N CA 0.851 53.896 53.050 -0.009 0.000 0.858 57 N CB -0.201 38.284 38.487 -0.003 0.000 0.989 57 N HN 0.520 nan 8.380 nan 0.000 0.426 58 A N 0.736 123.588 122.820 0.052 0.000 1.898 58 A HA -0.059 4.261 4.320 0.000 0.000 0.216 58 A C 2.369 180.004 177.584 0.085 0.000 1.181 58 A CA 1.042 53.147 52.037 0.114 0.000 0.620 58 A CB -0.591 18.447 19.000 0.065 0.000 0.819 58 A HN 0.082 nan 8.150 nan 0.000 0.442 59 V N 0.880 120.816 119.914 0.037 0.000 2.453 59 V HA -0.185 3.935 4.120 0.000 0.000 0.247 59 V C 2.174 178.270 176.094 0.003 0.000 1.048 59 V CA 1.956 64.270 62.300 0.023 0.000 1.049 59 V CB -0.792 31.038 31.823 0.013 0.000 0.672 59 V HN 0.549 nan 8.190 nan 0.000 0.457 60 N N 0.332 119.022 118.700 -0.017 0.000 2.251 60 N HA -0.055 4.685 4.740 0.000 0.000 0.181 60 N C 1.638 177.097 175.510 -0.085 0.000 1.019 60 N CA 1.034 54.060 53.050 -0.040 0.000 0.862 60 N CB -0.342 38.121 38.487 -0.040 0.000 0.992 60 N HN 0.438 nan 8.380 nan 0.000 0.429 61 N N 0.944 119.554 118.700 -0.150 0.000 2.083 61 N HA -0.074 4.666 4.740 0.000 0.000 0.190 61 N C 0.907 176.179 175.510 -0.397 0.000 1.047 61 N CA 1.247 54.091 53.050 -0.343 0.000 0.845 61 N CB -0.596 37.544 38.487 -0.579 0.000 1.025 61 N HN 0.468 nan 8.380 nan 0.000 0.428 62 H N 0.121 119.189 119.070 -0.003 0.000 2.520 62 H HA 0.238 4.794 4.556 0.000 0.000 0.284 62 H C -0.508 174.822 175.328 0.003 0.000 1.037 62 H CA -0.297 55.751 56.048 0.000 0.000 1.168 62 H CB 0.137 29.900 29.762 0.001 0.000 1.497 62 H HN -0.004 nan 8.280 nan 0.000 0.547 63 D N 0.221 120.660 120.400 0.065 0.000 2.811 63 D HA -0.190 4.450 4.640 0.000 0.000 0.231 63 D C 0.442 176.780 176.300 0.064 0.000 1.157 63 D CA 0.884 54.913 54.000 0.049 0.000 0.716 63 D CB -1.293 39.528 40.800 0.036 0.000 1.077 63 D HN 0.636 nan 8.370 nan 0.000 0.428 64 A N -0.355 122.518 122.820 0.088 0.000 2.386 64 A HA 0.477 4.797 4.320 0.000 0.000 0.246 64 A C 0.619 178.232 177.584 0.049 0.000 1.089 64 A CA -0.113 51.965 52.037 0.070 0.000 0.790 64 A CB 0.476 19.520 19.000 0.073 0.000 1.042 64 A HN 0.290 nan 8.150 nan 0.000 0.497 65 L N 1.117 122.366 121.223 0.044 0.000 2.264 65 L HA 0.234 4.574 4.340 0.000 0.000 0.289 65 L C 1.185 178.077 176.870 0.037 0.000 1.044 65 L CA -0.245 54.618 54.840 0.038 0.000 0.807 65 L CB 1.046 43.128 42.059 0.038 0.000 1.192 65 L HN 0.930 nan 8.230 nan 0.000 0.425 66 E N 1.567 121.785 120.200 0.030 0.000 2.209 66 E HA -0.235 4.115 4.350 0.000 0.000 0.196 66 E C 0.888 177.507 176.600 0.032 0.000 0.993 66 E CA 1.814 58.230 56.400 0.027 0.000 0.819 66 E CB 0.173 29.884 29.700 0.019 0.000 0.745 66 E HN 0.844 nan 8.360 nan 0.000 0.477 67 D N -0.611 119.809 120.400 0.033 0.000 2.363 67 D HA -0.078 4.562 4.640 0.000 0.000 0.220 67 D C 1.598 177.924 176.300 0.043 0.000 0.994 67 D CA 0.352 54.373 54.000 0.035 0.000 0.890 67 D CB 0.114 40.932 40.800 0.030 0.000 0.906 67 D HN -0.094 nan 8.370 nan 0.000 0.530 68 R N -0.052 120.478 120.500 0.050 0.000 2.308 68 R HA 0.286 4.626 4.340 0.000 0.000 0.202 68 R C 0.323 176.678 176.300 0.091 0.000 0.898 68 R CA -0.189 55.947 56.100 0.061 0.000 1.046 68 R CB 0.251 30.587 30.300 0.061 0.000 1.026 68 R HN 0.292 nan 8.270 nan 0.000 0.512 69 L N 1.839 123.112 121.223 0.083 0.000 2.426 69 L HA 0.157 4.497 4.340 0.000 0.000 0.271 69 L C -0.162 176.803 176.870 0.158 0.000 1.169 69 L CA -0.300 54.596 54.840 0.093 0.000 0.836 69 L CB 0.205 42.285 42.059 0.035 0.000 1.112 69 L HN 0.059 nan 8.230 nan 0.000 0.465 70 Y N 0.346 120.633 120.300 -0.023 0.000 2.597 70 Y HA 0.574 5.124 4.550 0.000 0.000 0.340 70 Y C -1.020 174.869 175.900 -0.020 0.000 1.097 70 Y CA -1.468 56.618 58.100 -0.022 0.000 1.037 70 Y CB 1.036 39.477 38.460 -0.030 0.000 1.305 70 Y HN 0.101 nan 8.280 nan 0.000 0.463 71 V N 4.814 124.633 119.914 -0.159 0.000 2.370 71 V HA 0.170 4.291 4.120 0.000 0.000 0.257 71 V C 0.772 176.675 176.094 -0.318 0.000 1.064 71 V CA -0.276 61.887 62.300 -0.228 0.000 0.975 71 V CB 0.347 32.131 31.823 -0.066 0.000 1.067 71 V HN 0.922 nan 8.190 nan 0.000 0.485 72 K N 3.256 123.361 120.400 -0.492 0.000 2.116 72 K HA 0.284 4.605 4.320 0.000 0.000 0.203 72 K C 0.690 177.244 176.600 -0.078 0.000 1.052 72 K CA 1.198 57.297 56.287 -0.313 0.000 0.952 72 K CB 0.328 32.641 32.500 -0.312 0.000 0.729 72 K HN 0.736 nan 8.250 nan 0.000 0.446 73 A N 0.316 123.097 122.820 -0.065 0.000 2.594 73 A HA 0.730 5.050 4.320 0.000 0.000 0.295 73 A C -1.810 175.773 177.584 -0.002 0.000 1.071 73 A CA -0.563 51.498 52.037 0.040 0.000 0.685 73 A CB 1.977 21.060 19.000 0.138 0.000 1.285 73 A HN 0.069 nan 8.150 nan 0.000 0.405 74 A N 0.912 123.764 122.820 0.053 0.000 2.480 74 A HA 0.777 5.097 4.320 0.000 0.000 0.289 74 A C -1.102 176.519 177.584 0.062 0.000 1.044 74 A CA -0.303 51.701 52.037 -0.055 0.000 0.761 74 A CB 0.391 19.370 19.000 -0.035 0.000 1.289 74 A HN 2.120 nan 8.150 nan 0.000 0.401 75 Y N -0.681 119.610 120.300 -0.016 0.000 2.670 75 Y HA 0.830 5.380 4.550 0.000 0.000 0.334 75 Y C -1.057 174.836 175.900 -0.011 0.000 1.185 75 Y CA -1.589 56.504 58.100 -0.012 0.000 1.053 75 Y CB 1.344 39.796 38.460 -0.012 0.000 1.298 75 Y HN 0.948 nan 8.280 nan 0.000 0.459 76 V N 1.668 121.709 119.914 0.213 0.000 2.656 76 V HA 0.558 4.678 4.120 0.000 0.000 0.307 76 V C -1.568 174.609 176.094 0.138 0.000 1.051 76 V CA -0.401 61.961 62.300 0.104 0.000 0.893 76 V CB 1.769 33.611 31.823 0.032 0.000 0.999 76 V HN 0.905 nan 8.190 nan 0.000 0.426 77 D N 3.954 124.419 120.400 0.108 0.000 2.248 77 D HA 0.329 4.969 4.640 0.000 0.000 0.246 77 D C -0.573 175.701 176.300 -0.043 0.000 1.027 77 D CA -0.228 53.823 54.000 0.085 0.000 0.853 77 D CB 2.374 43.274 40.800 0.166 0.000 1.243 77 D HN 0.757 nan 8.370 nan 0.000 0.462 78 E N 0.338 120.505 120.200 -0.055 0.000 2.360 78 E HA 0.432 4.782 4.350 0.000 0.000 0.269 78 E C 0.001 176.465 176.600 -0.227 0.000 1.022 78 E CA -0.401 55.923 56.400 -0.126 0.000 0.887 78 E CB 0.804 30.467 29.700 -0.061 0.000 0.990 78 E HN 0.505 nan 8.360 nan 0.000 0.426 79 G N 3.871 112.454 108.800 -0.362 0.000 2.705 79 G HA2 0.460 4.420 3.960 0.000 0.000 0.299 79 G HA3 0.460 4.420 3.960 0.000 0.000 0.299 79 G C -2.412 172.428 174.900 -0.100 0.000 1.315 79 G CA -1.125 43.727 45.100 -0.413 0.000 1.045 79 G HN 0.520 nan 8.290 nan 0.000 0.517 80 P HA 0.399 nan 4.420 nan 0.000 0.276 80 P C -0.057 177.263 177.300 0.033 0.000 1.252 80 P CA -0.068 63.068 63.100 0.060 0.000 0.802 80 P CB 1.344 33.120 31.700 0.126 0.000 1.035 86 L N 3.246 124.463 121.223 -0.010 0.000 2.262 86 L HA 0.603 4.944 4.340 0.000 0.000 0.288 86 L C -2.072 174.792 176.870 -0.009 0.000 1.035 86 L CA -1.413 53.422 54.840 -0.008 0.000 0.820 86 L CB 1.728 43.782 42.059 -0.008 0.000 1.204 86 L HN 0.602 nan 8.230 nan 0.000 0.424 87 P HA 0.142 nan 4.420 nan 0.000 0.274 87 P C -0.107 177.191 177.300 -0.003 0.000 1.264 87 P CA -0.346 62.752 63.100 -0.003 0.000 0.795 87 P CB 0.325 32.025 31.700 0.001 0.000 1.064 88 R N -1.091 119.408 120.500 -0.001 0.000 3.863 88 R HA -0.277 4.064 4.340 0.000 0.000 0.313 88 R C 1.090 177.387 176.300 -0.005 0.000 1.202 88 R CA 0.349 56.448 56.100 -0.001 0.000 0.852 88 R CB -2.432 27.868 30.300 -0.001 0.000 1.292 88 R HN 0.631 nan 8.270 nan 0.000 0.519 89 A N 0.226 123.042 122.820 -0.008 0.000 5.138 89 A HA -0.361 3.959 4.320 0.000 0.000 0.356 89 A C 0.468 178.045 177.584 -0.011 0.000 1.635 89 A CA 1.979 54.008 52.037 -0.012 0.000 0.691 89 A CB -0.637 18.356 19.000 -0.012 0.000 1.508 89 A HN 0.500 nan 8.150 nan 0.000 0.410 90 R N -0.280 120.215 120.500 -0.009 0.000 2.415 90 R HA 0.479 4.819 4.340 0.000 0.000 0.292 90 R C 0.484 176.780 176.300 -0.005 0.000 1.295 90 R CA 0.505 56.601 56.100 -0.008 0.000 1.137 90 R CB 1.019 31.314 30.300 -0.009 0.000 1.135 90 R HN 0.996 nan 8.270 nan 0.000 0.560 91 G N 2.148 110.945 108.800 -0.004 0.000 4.008 91 G HA2 -0.054 3.906 3.960 0.000 0.000 0.278 91 G HA3 -0.054 3.906 3.960 0.000 0.000 0.278 91 G C 0.228 175.126 174.900 -0.002 0.000 1.021 91 G CA -0.579 44.519 45.100 -0.003 0.000 0.833 91 G HN 0.506 nan 8.290 nan 0.000 0.454 92 R N -0.139 120.359 120.500 -0.003 0.000 2.629 92 R HA -0.205 4.135 4.340 0.000 0.000 0.225 92 R C 0.291 176.590 176.300 -0.002 0.000 0.777 92 R CA 0.887 56.985 56.100 -0.002 0.000 0.528 92 R CB -2.583 27.716 30.300 -0.002 0.000 1.182 92 R HN 0.653 nan 8.270 nan 0.000 0.520 93 A N 0.790 123.609 122.820 -0.001 0.000 3.748 93 A HA 0.441 4.762 4.320 0.000 0.000 0.180 93 A C -0.311 177.273 177.584 -0.000 0.000 1.758 93 A CA 0.377 52.413 52.037 -0.001 0.000 1.736 93 A CB 0.435 19.435 19.000 -0.000 0.000 1.559 93 A HN 0.455 nan 8.150 nan 0.000 0.575 94 D N -0.381 120.019 120.400 0.000 0.000 2.879 94 D HA 0.415 5.055 4.640 0.000 0.000 0.351 94 D C -1.064 175.236 176.300 0.001 0.000 1.239 94 D CA -0.041 53.959 54.000 0.000 0.000 0.771 94 D CB 0.647 41.448 40.800 0.001 0.000 1.176 94 D HN 0.173 nan 8.370 nan 0.000 0.496 95 I N 0.781 121.352 120.570 0.000 0.000 2.648 95 I HA 0.431 4.601 4.170 0.000 0.000 0.304 95 I C 0.481 176.599 176.117 0.000 0.000 1.009 95 I CA -0.969 60.332 61.300 0.001 0.000 1.114 95 I CB 1.280 39.281 38.000 0.001 0.000 1.293 95 I HN -0.009 nan 8.210 nan 0.000 0.449 96 I N 2.588 123.158 120.570 0.001 0.000 2.970 96 I HA 0.215 4.385 4.170 0.000 0.000 0.310 96 I C 0.437 176.554 176.117 -0.001 0.000 1.010 96 I CA -0.737 60.563 61.300 0.000 0.000 1.228 96 I CB 0.546 38.547 38.000 0.001 0.000 1.433 96 I HN 0.525 nan 8.210 nan 0.000 0.573 97 K N 2.458 122.857 120.400 -0.001 0.000 2.143 97 K HA 0.530 4.850 4.320 0.000 0.000 0.272 97 K C -0.668 175.930 176.600 -0.004 0.000 1.001 97 K CA -0.814 55.471 56.287 -0.003 0.000 0.915 97 K CB 0.886 33.385 32.500 -0.003 0.000 1.047 97 K HN 0.566 nan 8.250 nan 0.000 0.458 98 K N 1.676 122.072 120.400 -0.006 0.000 2.318 98 K HA 0.443 4.763 4.320 0.000 0.000 0.249 98 K C -0.749 175.841 176.600 -0.016 0.000 0.942 98 K CA -1.065 55.215 56.287 -0.011 0.000 0.808 98 K CB 1.788 34.282 32.500 -0.011 0.000 1.189 98 K HN 0.453 nan 8.250 nan 0.000 0.428 99 R N 0.620 121.105 120.500 -0.024 0.000 2.528 99 R HA 0.285 4.626 4.340 0.000 0.000 0.271 99 R C -0.118 176.148 176.300 -0.057 0.000 1.056 99 R CA -0.438 55.640 56.100 -0.036 0.000 1.117 99 R CB 1.418 31.695 30.300 -0.038 0.000 1.085 99 R HN 0.922 nan 8.270 nan 0.000 0.530 100 T N -2.207 112.300 114.554 -0.078 0.000 2.930 100 T HA 0.615 4.965 4.350 0.000 0.000 0.290 100 T C -0.290 174.278 174.700 -0.221 0.000 1.052 100 T CA -0.828 61.201 62.100 -0.120 0.000 1.017 100 T CB 1.916 70.756 68.868 -0.047 0.000 1.137 100 T HN 0.386 nan 8.240 nan 0.000 0.511 101 S N -0.383 115.159 115.700 -0.262 0.000 2.570 101 S HA 0.554 5.025 4.470 0.000 0.000 0.286 101 S C -1.379 173.021 174.600 -0.333 0.000 1.099 101 S CA -0.880 57.141 58.200 -0.298 0.000 0.913 101 S CB 0.976 64.078 63.200 -0.162 0.000 1.085 101 S HN 0.845 nan 8.310 nan 0.000 0.480 102 H N 0.508 119.501 119.070 -0.128 0.000 2.539 102 H HA 0.544 5.101 4.556 0.000 0.000 0.332 102 H C -0.831 174.428 175.328 -0.116 0.000 1.031 102 H CA -0.572 55.383 56.048 -0.154 0.000 1.206 102 H CB 1.033 30.689 29.762 -0.176 0.000 1.446 102 H HN 0.360 nan 8.280 nan 0.000 0.496 103 I N 2.948 123.511 120.570 -0.012 0.000 2.404 103 I HA 0.275 4.445 4.170 0.000 0.000 0.293 103 I C -0.210 175.804 176.117 -0.172 0.000 0.992 103 I CA -0.392 60.855 61.300 -0.087 0.000 1.149 103 I CB 1.889 39.850 38.000 -0.065 0.000 1.315 103 I HN 0.533 nan 8.210 nan 0.000 0.446 104 T N 5.397 119.742 114.554 -0.348 0.000 2.824 104 T HA 0.580 4.930 4.350 0.000 0.000 0.282 104 T C -0.521 173.908 174.700 -0.452 0.000 0.993 104 T CA -0.491 61.329 62.100 -0.468 0.000 0.967 104 T CB 2.100 70.479 68.868 -0.816 0.000 0.960 104 T HN 0.190 nan 8.240 nan 0.000 0.441 105 V N 4.419 124.168 119.914 -0.275 0.000 2.588 105 V HA 0.572 4.692 4.120 0.000 0.000 0.304 105 V C -0.651 175.349 176.094 -0.157 0.000 1.042 105 V CA -0.795 61.386 62.300 -0.198 0.000 0.877 105 V CB 1.840 33.584 31.823 -0.133 0.000 0.996 105 V HN 0.795 nan 8.190 nan 0.000 0.425 106 I N 5.655 126.143 120.570 -0.137 0.000 2.436 106 I HA 0.501 4.671 4.170 0.000 0.000 0.289 106 I C -0.761 175.257 176.117 -0.165 0.000 1.010 106 I CA -0.418 60.813 61.300 -0.116 0.000 1.098 106 I CB 1.798 39.754 38.000 -0.073 0.000 1.266 106 I HN 0.326 nan 8.210 nan 0.000 0.434 107 L N 5.195 126.323 121.223 -0.159 0.000 2.330 107 L HA 0.889 5.229 4.340 0.000 0.000 0.271 107 L C 0.310 177.041 176.870 -0.232 0.000 1.013 107 L CA -0.557 54.153 54.840 -0.217 0.000 0.816 107 L CB 1.994 43.977 42.059 -0.127 0.000 1.287 107 L HN 0.687 nan 8.230 nan 0.000 0.435 108 G N 0.598 109.196 108.800 -0.337 0.000 2.690 108 G HA2 0.551 4.511 3.960 0.000 0.000 0.291 108 G HA3 0.551 4.511 3.960 0.000 0.000 0.291 108 G C -1.838 173.075 174.900 0.021 0.000 1.403 108 G CA -0.269 44.722 45.100 -0.181 0.000 0.864 108 G HN 0.480 nan 8.290 nan 0.000 0.480 109 E N 0.418 120.688 120.200 0.117 0.000 2.207 109 E HA 0.439 4.789 4.350 0.000 0.000 0.270 109 E C -1.026 175.648 176.600 0.123 0.000 0.927 109 E CA -0.888 55.609 56.400 0.161 0.000 0.799 109 E CB 1.887 31.633 29.700 0.077 0.000 1.172 109 E HN 0.179 nan 8.360 nan 0.000 0.404 110 K N 3.322 123.727 120.400 0.008 0.000 2.402 110 K HA 0.139 4.459 4.320 0.000 0.000 0.285 110 K C -0.719 175.739 176.600 -0.237 0.000 1.054 110 K CA 0.102 56.214 56.287 -0.293 0.000 1.001 110 K CB -0.267 32.002 32.500 -0.384 0.000 0.946 110 K HN 0.454 nan 8.250 nan 0.000 0.473 111 H N -0.091 118.985 119.070 0.010 0.000 4.004 111 H HA -0.127 4.429 4.556 0.000 0.000 0.291 111 H C 0.443 175.782 175.328 0.018 0.000 0.724 111 H CA 0.943 56.996 56.048 0.008 0.000 0.836 111 H CB -1.200 28.561 29.762 -0.001 0.000 1.308 111 H HN 0.897 nan 8.280 nan 0.000 0.319 112 G N 1.465 110.336 108.800 0.118 0.000 2.827 112 G HA2 0.614 4.574 3.960 0.000 0.000 0.202 112 G HA3 0.614 4.574 3.960 0.000 0.000 0.202 112 G C -0.902 174.027 174.900 0.048 0.000 1.185 112 G CA -0.431 44.711 45.100 0.070 0.000 0.920 112 G HN 0.437 nan 8.290 nan 0.000 0.550 113 K N 0.000 120.416 120.400 0.027 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.298 56.287 0.019 0.000 0.838 113 K CB 0.000 32.513 32.500 0.022 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543