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 1crj_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDAIIK KNVLWDENNM SEFLTNPXKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.747 174.700 0.079 0.000 1.109 -5 T CA 0.000 62.153 62.100 0.087 0.000 1.349 -5 T CB 0.000 68.948 68.868 0.133 0.000 0.612 -4 E N -0.027 120.242 120.200 0.114 0.000 2.694 -4 E HA 0.392 4.761 4.350 0.031 0.000 0.142 -4 E C -1.638 175.051 176.600 0.149 0.000 0.861 -4 E CA -0.286 56.173 56.400 0.097 0.000 1.387 -4 E CB 1.148 30.903 29.700 0.091 0.000 0.989 -4 E HN 0.435 nan 8.360 nan 0.000 0.462 -3 F N 1.135 121.098 119.950 0.021 0.000 2.536 -3 F HA 0.590 5.133 4.527 0.027 0.000 0.322 -3 F C -1.359 174.444 175.800 0.006 0.000 1.144 -3 F CA -0.546 57.466 58.000 0.019 0.000 0.924 -3 F CB 1.105 40.119 39.000 0.024 0.000 1.181 -3 F HN -0.329 nan 8.300 nan 0.000 0.438 -2 K N 4.589 124.451 120.400 -0.897 0.000 2.318 -2 K HA 0.818 5.157 4.320 0.031 0.000 0.249 -2 K C -0.230 175.723 176.600 -1.078 0.000 0.942 -2 K CA -0.937 54.886 56.287 -0.774 0.000 0.808 -2 K CB 2.009 34.301 32.500 -0.346 0.000 1.189 -2 K HN 0.872 nan 8.250 nan 0.000 0.428 2 S N 0.306 116.028 115.700 0.037 0.000 2.411 2 S HA 0.538 5.027 4.470 0.031 0.000 0.294 2 S C 1.423 176.069 174.600 0.076 0.000 1.115 2 S CA 0.673 58.898 58.200 0.042 0.000 1.071 2 S CB 0.806 64.023 63.200 0.028 0.000 0.967 2 S HN 1.531 nan 8.310 nan 0.000 0.488 3 A N 5.937 128.808 122.820 0.085 0.000 1.902 3 A HA -0.046 4.293 4.320 0.031 0.000 0.217 3 A C 2.106 179.762 177.584 0.120 0.000 1.181 3 A CA 1.441 53.562 52.037 0.139 0.000 0.623 3 A CB -0.444 18.630 19.000 0.124 0.000 0.818 3 A HN 0.835 nan 8.150 nan 0.000 0.443 4 K N -0.406 120.032 120.400 0.063 0.000 2.026 4 K HA -0.121 4.218 4.320 0.031 0.000 0.208 4 K C 2.193 178.788 176.600 -0.008 0.000 1.048 4 K CA 1.430 57.732 56.287 0.024 0.000 0.929 4 K CB -0.087 32.423 32.500 0.017 0.000 0.713 4 K HN 0.158 nan 8.250 nan 0.000 0.439 5 K N 0.005 120.411 120.400 0.009 0.000 2.032 5 K HA -0.113 4.226 4.320 0.031 0.000 0.209 5 K C 2.171 178.766 176.600 -0.008 0.000 1.048 5 K CA 1.686 57.975 56.287 0.003 0.000 0.927 5 K CB -0.656 31.858 32.500 0.023 0.000 0.712 5 K HN 0.336 nan 8.250 nan 0.000 0.441 6 G N 0.671 109.483 108.800 0.020 0.000 2.440 6 G HA2 -0.250 3.729 3.960 0.031 0.000 0.218 6 G HA3 -0.250 3.729 3.960 0.031 0.000 0.218 6 G C 1.656 176.437 174.900 -0.199 0.000 1.154 6 G CA 1.238 46.369 45.100 0.052 0.000 0.767 6 G HN 0.405 nan 8.290 nan 0.000 0.552 7 A N 0.689 123.237 122.820 -0.453 0.000 1.930 7 A HA -0.010 4.329 4.320 0.031 0.000 0.217 7 A C 2.628 179.948 177.584 -0.441 0.000 1.175 7 A CA 2.619 54.030 52.037 -1.044 0.000 0.627 7 A CB -0.930 17.684 19.000 -0.643 0.000 0.815 7 A HN 0.545 nan 8.150 nan 0.000 0.443 8 T N -3.042 111.390 114.554 -0.203 0.000 2.985 8 T HA 0.022 4.391 4.350 0.031 0.000 0.266 8 T C 1.651 176.320 174.700 -0.052 0.000 1.076 8 T CA 1.061 63.106 62.100 -0.092 0.000 1.135 8 T CB -0.212 68.624 68.868 -0.054 0.000 0.890 8 T HN 0.060 nan 8.240 nan 0.000 0.480 9 L N 0.287 121.486 121.223 -0.040 0.000 2.072 9 L HA 0.278 4.637 4.340 0.031 0.000 0.205 9 L C 2.134 179.003 176.870 -0.001 0.000 1.079 9 L CA 0.983 55.824 54.840 0.001 0.000 0.752 9 L CB -1.510 40.571 42.059 0.037 0.000 0.906 9 L HN 0.318 nan 8.230 nan 0.000 0.436 10 F N 0.747 120.610 119.950 -0.144 0.000 2.069 10 F HA -0.285 4.259 4.527 0.030 0.000 0.298 10 F C 2.385 178.132 175.800 -0.089 0.000 1.113 10 F CA 1.851 59.781 58.000 -0.116 0.000 1.214 10 F CB -0.086 38.849 39.000 -0.109 0.000 0.978 10 F HN 0.022 nan 8.300 nan 0.000 0.474 11 K N -0.695 119.735 120.400 0.051 0.000 2.057 11 K HA -0.161 4.178 4.320 0.031 0.000 0.207 11 K C 1.954 178.504 176.600 -0.083 0.000 1.049 11 K CA 2.029 58.314 56.287 -0.004 0.000 0.931 11 K CB -0.668 31.848 32.500 0.028 0.000 0.714 11 K HN 0.460 nan 8.250 nan 0.000 0.440 12 T N -1.404 113.109 114.554 -0.070 0.000 3.043 12 T HA 0.085 4.453 4.350 0.031 0.000 0.263 12 T C 1.727 176.384 174.700 -0.071 0.000 1.094 12 T CA 0.302 62.369 62.100 -0.055 0.000 1.127 12 T CB 0.204 69.058 68.868 -0.023 0.000 0.905 12 T HN 0.011 nan 8.240 nan 0.000 0.490 13 R N -0.824 119.600 120.500 -0.127 0.000 2.394 13 R HA 0.407 4.766 4.340 0.031 0.000 0.220 13 R C 1.204 177.305 176.300 -0.331 0.000 0.887 13 R CA 0.281 56.306 56.100 -0.125 0.000 1.034 13 R CB -0.024 30.255 30.300 -0.035 0.000 1.179 13 R HN 0.422 nan 8.270 nan 0.000 0.561 14 C N -0.337 118.623 119.300 -0.566 0.000 3.637 14 C HA 0.205 4.684 4.460 0.031 0.000 0.439 14 C C 2.136 176.691 174.990 -0.725 0.000 1.443 14 C CA -0.455 58.115 59.018 -0.747 0.000 2.037 14 C CB -0.421 26.516 27.740 -1.338 0.000 2.957 14 C HN 0.249 nan 8.230 nan 0.000 0.669 15 L N 1.978 122.749 121.223 -0.754 0.000 2.127 15 L HA -0.180 4.179 4.340 0.031 0.000 0.211 15 L C 2.595 179.382 176.870 -0.139 0.000 1.089 15 L CA 2.017 56.654 54.840 -0.339 0.000 0.757 15 L CB -0.782 41.200 42.059 -0.128 0.000 0.899 15 L HN 0.459 nan 8.230 nan 0.000 0.434 16 Q N -1.263 118.446 119.800 -0.152 0.000 2.156 16 Q HA -0.282 4.077 4.340 0.031 0.000 0.211 16 Q C 1.780 177.726 176.000 -0.089 0.000 0.995 16 Q CA 2.574 58.324 55.803 -0.088 0.000 0.877 16 Q CB -0.161 28.530 28.738 -0.078 0.000 0.920 16 Q HN 0.695 nan 8.270 nan 0.000 0.416 17 C N -0.597 118.620 119.300 -0.138 0.000 3.230 17 C HA 0.364 4.843 4.460 0.031 0.000 0.300 17 C C 0.308 175.110 174.990 -0.313 0.000 1.292 17 C CA -0.656 58.228 59.018 -0.223 0.000 1.707 17 C CB -0.373 27.181 27.740 -0.310 0.000 2.181 17 C HN 0.433 nan 8.230 nan 0.000 0.655 18 H N 0.029 119.073 119.070 -0.043 0.000 2.980 18 H HA 0.455 5.030 4.556 0.032 0.000 0.367 18 H C -0.476 174.984 175.328 0.219 0.000 1.206 18 H CA 0.161 56.253 56.048 0.074 0.000 1.126 18 H CB 1.943 31.772 29.762 0.112 0.000 1.838 18 H HN 0.201 nan 8.280 nan 0.000 0.552 19 T N -1.797 112.976 114.554 0.365 0.000 2.942 19 T HA 0.451 4.820 4.350 0.031 0.000 0.289 19 T C 0.892 175.727 174.700 0.225 0.000 1.044 19 T CA -0.495 61.778 62.100 0.289 0.000 1.023 19 T CB 1.412 70.376 68.868 0.160 0.000 1.123 19 T HN 0.387 nan 8.240 nan 0.000 0.512 20 V N -2.565 117.412 119.914 0.105 0.000 3.548 20 V HA 0.311 4.450 4.120 0.031 0.000 0.279 20 V C 0.622 176.799 176.094 0.138 0.000 1.446 20 V CA -0.354 61.944 62.300 -0.003 0.000 1.023 20 V CB -0.410 31.250 31.823 -0.271 0.000 0.820 20 V HN 0.947 nan 8.190 nan 0.000 0.438 21 E N 2.137 122.398 120.200 0.102 0.000 2.390 21 E HA 0.168 4.537 4.350 0.031 0.000 0.261 21 E C -0.084 176.443 176.600 -0.123 0.000 1.076 21 E CA -0.670 55.763 56.400 0.055 0.000 0.905 21 E CB 1.181 30.879 29.700 -0.004 0.000 0.984 21 E HN 0.433 nan 8.360 nan 0.000 0.427 22 K N 0.922 120.939 120.400 -0.639 0.000 2.436 22 K HA 0.207 4.546 4.320 0.031 0.000 0.282 22 K C 0.789 177.202 176.600 -0.311 0.000 1.044 22 K CA 0.983 56.759 56.287 -0.852 0.000 1.028 22 K CB -0.380 31.544 32.500 -0.959 0.000 0.919 22 K HN 0.782 nan 8.250 nan 0.000 0.474 23 G N 2.379 111.069 108.800 -0.182 0.000 2.136 23 G HA2 -0.197 3.782 3.960 0.031 0.000 0.242 23 G HA3 -0.197 3.782 3.960 0.031 0.000 0.242 23 G C 0.324 175.174 174.900 -0.083 0.000 0.989 23 G CA -0.124 44.909 45.100 -0.112 0.000 0.682 23 G HN 1.002 nan 8.290 nan 0.000 0.522 24 G N 0.094 108.853 108.800 -0.069 0.000 2.412 24 G HA2 0.786 4.765 3.960 0.031 0.000 0.318 24 G HA3 0.786 4.765 3.960 0.031 0.000 0.318 24 G C -1.855 173.012 174.900 -0.054 0.000 1.146 24 G CA -0.775 44.307 45.100 -0.029 0.000 0.882 24 G HN 0.260 nan 8.290 nan 0.000 0.501 25 P HA 0.266 nan 4.420 nan 0.000 0.280 25 P C -0.767 176.526 177.300 -0.012 0.000 1.272 25 P CA -0.604 62.441 63.100 -0.092 0.000 0.819 25 P CB 1.125 32.802 31.700 -0.039 0.000 1.122 26 H N 0.478 119.578 119.070 0.049 0.000 2.652 26 H HA 0.293 4.868 4.556 0.032 0.000 0.349 26 H C 0.841 176.201 175.328 0.052 0.000 1.099 26 H CA 0.277 56.357 56.048 0.053 0.000 1.417 26 H CB 0.898 30.756 29.762 0.159 0.000 1.457 26 H HN 0.384 nan 8.280 nan 0.000 0.568 27 K N 1.006 121.500 120.400 0.157 0.000 3.064 27 K HA 0.224 4.563 4.320 0.031 0.000 0.289 27 K C 1.643 178.292 176.600 0.081 0.000 0.975 27 K CA -0.588 55.747 56.287 0.079 0.000 1.380 27 K CB 0.105 32.621 32.500 0.027 0.000 3.395 27 K HN 0.082 nan 8.250 nan 0.000 1.073 28 V N 1.549 121.462 119.914 -0.002 0.000 2.261 28 V HA -0.133 4.005 4.120 0.031 0.000 0.246 28 V C 1.247 177.352 176.094 0.020 0.000 1.047 28 V CA 2.019 64.318 62.300 -0.002 0.000 1.015 28 V CB -0.529 31.261 31.823 -0.056 0.000 0.642 28 V HN 0.682 nan 8.190 nan 0.000 0.446 29 G N -0.288 108.340 108.800 -0.287 0.000 2.509 29 G HA2 0.581 4.560 3.960 0.031 0.000 0.328 29 G HA3 0.581 4.560 3.960 0.031 0.000 0.328 29 G C -2.906 171.655 174.900 -0.566 0.000 1.194 29 G CA -1.212 43.543 45.100 -0.574 0.000 0.967 29 G HN 0.197 nan 8.290 nan 0.000 0.488 30 P HA 0.065 nan 4.420 nan 0.000 0.274 30 P C -0.236 177.122 177.300 0.097 0.000 1.237 30 P CA -0.697 61.995 63.100 -0.681 0.000 0.793 30 P CB 0.826 31.893 31.700 -1.056 0.000 0.977 31 N N 1.659 120.583 118.700 0.373 0.000 2.458 31 N HA -0.006 4.753 4.740 0.031 0.000 0.258 31 N C 0.401 176.004 175.510 0.155 0.000 1.219 31 N CA 0.076 53.285 53.050 0.265 0.000 0.902 31 N CB 0.278 38.882 38.487 0.196 0.000 1.076 31 N HN 0.312 nan 8.380 nan 0.000 0.455 32 L N 2.237 123.509 121.223 0.083 0.000 2.628 32 L HA 0.131 4.490 4.340 0.031 0.000 0.229 32 L C 0.554 177.392 176.870 -0.053 0.000 1.137 32 L CA -0.409 54.395 54.840 -0.060 0.000 0.909 32 L CB -0.662 41.276 42.059 -0.202 0.000 1.137 32 L HN 0.587 nan 8.230 nan 0.000 0.470 33 H N 1.209 120.256 119.070 -0.040 0.000 3.094 33 H HA 0.159 4.734 4.556 0.033 0.000 0.320 33 H C 1.293 176.606 175.328 -0.025 0.000 1.000 33 H CA 1.095 57.120 56.048 -0.038 0.000 1.413 33 H CB 0.551 30.300 29.762 -0.021 0.000 1.405 33 H HN 0.309 nan 8.280 nan 0.000 0.586 34 G N 4.325 112.963 108.800 -0.269 0.000 2.249 34 G HA2 -0.328 3.650 3.960 0.031 0.000 0.273 34 G HA3 -0.328 3.650 3.960 0.031 0.000 0.273 34 G C 1.089 175.945 174.900 -0.074 0.000 1.036 34 G CA 0.596 45.627 45.100 -0.115 0.000 0.824 34 G HN 0.664 nan 8.290 nan 0.000 0.504 35 I N -0.672 119.792 120.570 -0.176 0.000 2.546 35 I HA 0.289 4.478 4.170 0.031 0.000 0.255 35 I C 1.147 177.075 176.117 -0.316 0.000 1.163 35 I CA -0.253 60.875 61.300 -0.288 0.000 1.457 35 I CB -0.159 37.515 38.000 -0.544 0.000 1.092 35 I HN 0.201 nan 8.210 nan 0.000 0.434 36 F N 1.072 120.967 119.950 -0.092 0.000 2.484 36 F HA 0.426 4.970 4.527 0.028 0.000 0.360 36 F C 1.698 177.488 175.800 -0.018 0.000 1.101 36 F CA 0.602 58.575 58.000 -0.045 0.000 1.251 36 F CB 0.344 39.282 39.000 -0.103 0.000 1.132 36 F HN 0.156 nan 8.300 nan 0.000 0.570 37 G N 2.029 110.917 108.800 0.147 0.000 2.184 37 G HA2 -0.301 3.678 3.960 0.031 0.000 0.264 37 G HA3 -0.301 3.678 3.960 0.031 0.000 0.264 37 G C 0.534 175.411 174.900 -0.038 0.000 0.975 37 G CA -0.116 45.003 45.100 0.031 0.000 0.642 37 G HN 0.612 nan 8.290 nan 0.000 0.536 38 R N 0.020 120.524 120.500 0.007 0.000 2.573 38 R HA 0.578 4.936 4.340 0.031 0.000 0.272 38 R C 0.087 176.367 176.300 -0.034 0.000 1.009 38 R CA -0.643 55.471 56.100 0.023 0.000 1.059 38 R CB 0.469 30.818 30.300 0.082 0.000 1.112 38 R HN 0.443 nan 8.270 nan 0.000 0.517 39 H N -0.643 118.409 119.070 -0.030 0.000 2.495 39 H HA 0.131 4.705 4.556 0.029 0.000 0.350 39 H C 0.060 175.309 175.328 -0.133 0.000 1.202 39 H CA -0.112 55.834 56.048 -0.170 0.000 1.322 39 H CB 1.092 30.744 29.762 -0.183 0.000 1.544 39 H HN 0.577 nan 8.280 nan 0.000 0.565 40 S N 0.188 115.785 115.700 -0.170 0.000 2.572 40 S HA 0.315 4.804 4.470 0.031 0.000 0.279 40 S C 1.156 175.605 174.600 -0.251 0.000 1.341 40 S CA -0.194 57.964 58.200 -0.070 0.000 1.043 40 S CB 0.422 63.490 63.200 -0.220 0.000 0.887 40 S HN 1.201 nan 8.310 nan 0.000 0.516 41 G N 1.747 110.194 108.800 -0.588 0.000 2.225 41 G HA2 -0.190 3.789 3.960 0.031 0.000 0.264 41 G HA3 -0.190 3.789 3.960 0.031 0.000 0.264 41 G C 0.254 174.671 174.900 -0.804 0.000 1.060 41 G CA 0.267 44.494 45.100 -1.454 0.000 0.833 41 G HN 0.730 nan 8.290 nan 0.000 0.498 42 Q N -1.432 118.201 119.800 -0.278 0.000 2.127 42 Q HA 0.470 4.829 4.340 0.031 0.000 0.222 42 Q C 1.102 177.215 176.000 0.188 0.000 0.794 42 Q CA 0.473 56.285 55.803 0.015 0.000 1.010 42 Q CB 1.165 29.919 28.738 0.026 0.000 1.170 42 Q HN 1.025 nan 8.270 nan 0.000 0.479 43 A N 1.939 124.967 122.820 0.346 0.000 2.425 43 A HA 0.200 4.539 4.320 0.031 0.000 0.249 43 A C 0.178 177.968 177.584 0.344 0.000 1.084 43 A CA -0.106 52.123 52.037 0.322 0.000 0.781 43 A CB 0.288 19.463 19.000 0.292 0.000 1.019 43 A HN 0.252 nan 8.150 nan 0.000 0.490 44 E N 1.271 121.641 120.200 0.284 0.000 2.319 44 E HA 0.456 4.824 4.350 0.031 0.000 0.268 44 E C 0.952 177.748 176.600 0.327 0.000 1.050 44 E CA 0.106 56.654 56.400 0.247 0.000 0.878 44 E CB 0.484 30.283 29.700 0.165 0.000 1.066 44 E HN 1.581 nan 8.360 nan 0.000 0.406 45 G N 2.113 111.057 108.800 0.241 0.000 2.159 45 G HA2 -0.322 3.657 3.960 0.031 0.000 0.256 45 G HA3 -0.322 3.657 3.960 0.031 0.000 0.256 45 G C -0.615 174.445 174.900 0.267 0.000 0.977 45 G CA 0.629 45.869 45.100 0.234 0.000 0.652 45 G HN 0.558 nan 8.290 nan 0.000 0.531 46 Y N 0.963 121.265 120.300 0.004 0.000 2.364 46 Y HA 0.638 5.207 4.550 0.031 0.000 0.340 46 Y C 0.382 176.133 175.900 -0.247 0.000 0.975 46 Y CA -0.520 57.407 58.100 -0.288 0.000 1.089 46 Y CB 2.079 40.007 38.460 -0.888 0.000 1.192 46 Y HN 0.176 nan 8.280 nan 0.000 0.454 47 S N 6.621 121.817 115.700 -0.840 0.000 3.072 47 S HA 0.264 4.753 4.470 0.031 0.000 0.306 47 S C -0.891 173.435 174.600 -0.457 0.000 1.207 47 S CA -0.238 57.667 58.200 -0.492 0.000 1.008 47 S CB -0.923 62.046 63.200 -0.385 0.000 1.390 47 S HN 0.568 nan 8.310 nan 0.000 0.523 48 Y N 2.474 122.769 120.300 -0.009 0.000 2.298 48 Y HA 0.253 4.823 4.550 0.033 0.000 0.329 48 Y C 1.717 177.655 175.900 0.064 0.000 1.293 48 Y CA -0.376 57.815 58.100 0.151 0.000 1.388 48 Y CB 0.505 39.070 38.460 0.176 0.000 1.309 48 Y HN 0.544 nan 8.280 nan 0.000 0.544 49 T N -2.188 112.535 114.554 0.281 0.000 2.813 49 T HA 0.036 4.405 4.350 0.031 0.000 0.297 49 T C 0.673 175.451 174.700 0.131 0.000 1.036 49 T CA -0.653 61.544 62.100 0.161 0.000 1.044 49 T CB 0.709 69.665 68.868 0.145 0.000 0.993 49 T HN 0.554 nan 8.240 nan 0.000 0.535 50 D N 1.170 121.616 120.400 0.077 0.000 2.104 50 D HA -0.104 4.555 4.640 0.031 0.000 0.194 50 D C 2.384 178.703 176.300 0.031 0.000 0.994 50 D CA 1.835 55.862 54.000 0.045 0.000 0.830 50 D CB -0.838 39.979 40.800 0.027 0.000 0.959 50 D HN 0.757 nan 8.370 nan 0.000 0.452 51 A N 0.744 123.590 122.820 0.043 0.000 1.884 51 A HA -0.226 4.113 4.320 0.031 0.000 0.219 51 A C 2.399 179.993 177.584 0.017 0.000 1.197 51 A CA 1.609 53.665 52.037 0.033 0.000 0.637 51 A CB -0.918 18.118 19.000 0.060 0.000 0.827 51 A HN 0.360 nan 8.150 nan 0.000 0.450 52 I N -0.748 119.852 120.570 0.052 0.000 2.439 52 I HA -0.132 4.057 4.170 0.031 0.000 0.251 52 I C 2.111 178.175 176.117 -0.088 0.000 1.139 52 I CA 0.880 62.188 61.300 0.014 0.000 1.438 52 I CB -0.060 38.013 38.000 0.121 0.000 1.085 52 I HN 0.372 nan 8.210 nan 0.000 0.427 53 I N 0.791 121.312 120.570 -0.082 0.000 2.226 53 I HA -0.299 3.890 4.170 0.031 0.000 0.245 53 I C 2.225 178.272 176.117 -0.118 0.000 1.100 53 I CA 1.408 62.628 61.300 -0.133 0.000 1.374 53 I CB -0.433 37.520 38.000 -0.078 0.000 1.057 53 I HN 0.170 nan 8.210 nan 0.000 0.413 54 K N 0.237 120.586 120.400 -0.084 0.000 2.296 54 K HA -0.108 4.231 4.320 0.031 0.000 0.200 54 K C 2.092 178.628 176.600 -0.107 0.000 1.048 54 K CA 0.385 56.621 56.287 -0.084 0.000 0.966 54 K CB -0.026 32.441 32.500 -0.055 0.000 0.754 54 K HN 0.013 nan 8.250 nan 0.000 0.466 55 K N 1.757 122.085 120.400 -0.120 0.000 2.097 55 K HA -0.166 4.173 4.320 0.031 0.000 0.206 55 K C 0.512 177.001 176.600 -0.185 0.000 1.049 55 K CA 0.815 57.005 56.287 -0.161 0.000 0.933 55 K CB -0.639 31.754 32.500 -0.178 0.000 0.717 55 K HN 0.292 nan 8.250 nan 0.000 0.442 56 N N 0.246 118.833 118.700 -0.187 0.000 2.727 56 N HA -0.184 4.575 4.740 0.031 0.000 0.249 56 N C -1.055 174.357 175.510 -0.164 0.000 1.048 56 N CA 0.195 53.138 53.050 -0.180 0.000 0.714 56 N CB -0.812 37.565 38.487 -0.183 0.000 0.959 56 N HN -0.095 nan 8.380 nan 0.000 0.544 57 V N 1.545 121.243 119.914 -0.361 0.000 2.694 57 V HA -0.004 4.135 4.120 0.031 0.000 0.306 57 V C 0.783 176.479 176.094 -0.663 0.000 1.054 57 V CA 0.300 62.235 62.300 -0.609 0.000 1.161 57 V CB 1.324 32.481 31.823 -1.110 0.000 0.916 57 V HN 0.250 nan 8.190 nan 0.000 0.490 58 L N 6.461 127.365 121.223 -0.531 0.000 2.280 58 L HA 0.446 4.805 4.340 0.031 0.000 0.287 58 L C -0.779 175.858 176.870 -0.388 0.000 1.023 58 L CA -0.365 54.142 54.840 -0.554 0.000 0.819 58 L CB 0.973 42.702 42.059 -0.549 0.000 1.212 58 L HN 0.754 nan 8.230 nan 0.000 0.420 59 W N 5.490 126.672 121.300 -0.195 0.000 2.585 59 W HA 0.239 4.919 4.660 0.034 0.000 0.337 59 W C 0.198 176.689 176.519 -0.046 0.000 1.226 59 W CA -0.665 56.573 57.345 -0.179 0.000 1.463 59 W CB 0.519 29.781 29.460 -0.331 0.000 1.458 59 W HN 0.557 nan 8.180 nan 0.000 0.458 60 D N -0.077 120.502 120.400 0.297 0.000 2.433 60 D HA 0.173 4.832 4.640 0.031 0.000 0.236 60 D C 0.804 177.274 176.300 0.283 0.000 1.026 60 D CA -0.832 53.331 54.000 0.271 0.000 0.884 60 D CB 1.046 41.914 40.800 0.114 0.000 1.384 60 D HN 0.501 nan 8.370 nan 0.000 0.477 61 E N 0.852 121.110 120.200 0.096 0.000 2.284 61 E HA -0.308 4.061 4.350 0.031 0.000 0.200 61 E C 0.747 177.270 176.600 -0.129 0.000 1.008 61 E CA 1.373 57.636 56.400 -0.227 0.000 0.829 61 E CB -0.402 28.768 29.700 -0.883 0.000 0.744 61 E HN 0.339 nan 8.360 nan 0.000 0.491 62 N N 0.245 118.958 118.700 0.023 0.000 2.290 62 N HA -0.050 4.709 4.740 0.031 0.000 0.179 62 N C 1.338 176.907 175.510 0.099 0.000 1.016 62 N CA 0.620 53.722 53.050 0.087 0.000 0.871 62 N CB -0.290 38.258 38.487 0.101 0.000 0.987 62 N HN 0.196 nan 8.380 nan 0.000 0.431 63 N N 0.726 119.504 118.700 0.129 0.000 2.106 63 N HA -0.101 4.658 4.740 0.031 0.000 0.188 63 N C 1.638 177.278 175.510 0.217 0.000 1.029 63 N CA 0.810 53.946 53.050 0.143 0.000 0.848 63 N CB -0.043 38.543 38.487 0.165 0.000 1.007 63 N HN 0.094 nan 8.380 nan 0.000 0.423 64 M N 0.736 120.525 119.600 0.316 0.000 2.195 64 M HA -0.125 4.374 4.480 0.031 0.000 0.260 64 M C 2.161 178.550 176.300 0.148 0.000 1.066 64 M CA 1.382 56.817 55.300 0.225 0.000 1.089 64 M CB -0.433 32.231 32.600 0.108 0.000 1.377 64 M HN -0.009 nan 8.290 nan 0.000 0.411 65 S N -0.946 114.814 115.700 0.101 0.000 2.395 65 S HA -0.069 4.419 4.470 0.031 0.000 0.225 65 S C 1.737 176.359 174.600 0.036 0.000 1.027 65 S CA 1.273 59.522 58.200 0.081 0.000 0.965 65 S CB -0.186 63.085 63.200 0.119 0.000 0.812 65 S HN 0.602 nan 8.310 nan 0.000 0.482 66 E N 0.573 120.752 120.200 -0.034 0.000 2.072 66 E HA 0.004 4.372 4.350 0.031 0.000 0.191 66 E C 1.549 178.045 176.600 -0.172 0.000 0.985 66 E CA 1.142 57.476 56.400 -0.110 0.000 0.801 66 E CB -0.409 29.191 29.700 -0.166 0.000 0.750 66 E HN 0.661 nan 8.360 nan 0.000 0.452 67 F N 1.007 120.671 119.950 -0.476 0.000 2.043 67 F HA -0.280 4.262 4.527 0.026 0.000 0.297 67 F C 1.695 177.503 175.800 0.013 0.000 1.118 67 F CA 1.486 59.337 58.000 -0.248 0.000 1.202 67 F CB -0.084 38.920 39.000 0.006 0.000 0.965 67 F HN -0.033 nan 8.300 nan 0.000 0.482 68 L N -0.284 120.853 121.223 -0.143 0.000 2.265 68 L HA -0.201 4.158 4.340 0.031 0.000 0.215 68 L C 2.176 179.046 176.870 -0.001 0.000 1.117 68 L CA 1.396 56.167 54.840 -0.114 0.000 0.782 68 L CB -1.177 40.874 42.059 -0.013 0.000 0.914 68 L HN 0.246 nan 8.230 nan 0.000 0.441 69 T N -0.865 113.683 114.554 -0.009 0.000 2.821 69 T HA -0.117 4.252 4.350 0.031 0.000 0.267 69 T C 1.029 175.715 174.700 -0.024 0.000 1.046 69 T CA 1.107 63.210 62.100 0.005 0.000 1.139 69 T CB -0.101 68.782 68.868 0.024 0.000 0.871 69 T HN 0.205 nan 8.240 nan 0.000 0.454 70 N N 0.791 119.478 118.700 -0.022 0.000 3.357 70 N HA 0.185 4.944 4.740 0.031 0.000 0.206 70 N C -3.290 172.253 175.510 0.055 0.000 1.458 70 N CA -0.898 52.149 53.050 -0.006 0.000 0.776 70 N CB 1.274 39.782 38.487 0.036 0.000 1.626 70 N HN -0.031 nan 8.380 nan 0.000 0.644 74 Y N 1.169 121.565 120.300 0.160 0.000 2.365 74 Y HA 0.450 5.009 4.550 0.015 0.000 0.293 74 Y C 0.051 176.064 175.900 0.189 0.000 1.119 74 Y CA 1.255 59.476 58.100 0.203 0.000 1.203 74 Y CB 0.626 39.282 38.460 0.328 0.000 1.026 74 Y HN 0.008 nan 8.280 nan 0.000 0.549 75 I N 2.286 123.006 120.570 0.251 0.000 2.714 75 I HA 0.288 4.477 4.170 0.031 0.000 0.276 75 I C -2.715 173.486 176.117 0.140 0.000 1.196 75 I CA -2.074 59.307 61.300 0.135 0.000 1.068 75 I CB 1.130 39.247 38.000 0.196 0.000 1.291 75 I HN -0.115 nan 8.210 nan 0.000 0.530 76 P HA 0.190 nan 4.420 nan 0.000 0.267 76 P C 1.057 178.400 177.300 0.073 0.000 1.205 76 P CA 0.720 63.864 63.100 0.073 0.000 0.765 76 P CB 0.944 32.670 31.700 0.042 0.000 0.828 77 G N 1.235 110.086 108.800 0.085 0.000 2.238 77 G HA2 -0.221 3.757 3.960 0.031 0.000 0.217 77 G HA3 -0.221 3.757 3.960 0.031 0.000 0.217 77 G C 0.511 175.477 174.900 0.110 0.000 0.996 77 G CA 0.097 45.244 45.100 0.079 0.000 0.632 77 G HN 0.785 nan 8.290 nan 0.000 0.503 78 T N 1.200 115.846 114.554 0.153 0.000 2.946 78 T HA 0.362 4.731 4.350 0.031 0.000 0.311 78 T C 1.765 176.571 174.700 0.177 0.000 1.063 78 T CA 1.245 63.468 62.100 0.205 0.000 1.139 78 T CB 0.635 69.692 68.868 0.315 0.000 0.994 78 T HN 0.650 nan 8.240 nan 0.000 0.547 79 K N 4.546 125.054 120.400 0.179 0.000 2.459 79 K HA 0.090 4.429 4.320 0.031 0.000 0.193 79 K C 1.050 177.745 176.600 0.158 0.000 1.030 79 K CA 0.095 56.469 56.287 0.145 0.000 1.026 79 K CB -0.081 32.492 32.500 0.122 0.000 0.809 79 K HN 0.631 nan 8.250 nan 0.000 0.504 80 M N 2.451 122.181 119.600 0.217 0.000 2.427 80 M HA 0.043 4.542 4.480 0.031 0.000 0.345 80 M C -0.525 175.882 176.300 0.177 0.000 1.653 80 M CA 0.170 55.602 55.300 0.220 0.000 1.138 80 M CB 0.580 33.373 32.600 0.322 0.000 1.995 80 M HN 0.247 nan 8.290 nan 0.000 0.459 81 A N 7.166 130.071 122.820 0.142 0.000 2.923 81 A HA 0.429 4.768 4.320 0.031 0.000 0.306 81 A C -1.078 176.614 177.584 0.181 0.000 1.542 81 A CA -0.389 51.722 52.037 0.123 0.000 1.225 81 A CB -0.568 18.479 19.000 0.078 0.000 1.147 81 A HN 0.853 nan 8.150 nan 0.000 0.542 82 F N 1.179 121.123 119.950 -0.010 0.000 2.573 82 F HA 0.534 5.078 4.527 0.029 0.000 0.316 82 F C 0.941 176.710 175.800 -0.051 0.000 1.148 82 F CA -0.212 57.763 58.000 -0.042 0.000 0.940 82 F CB 1.471 40.432 39.000 -0.066 0.000 1.214 82 F HN 0.383 nan 8.300 nan 0.000 0.448 83 G N 2.949 111.402 108.800 -0.578 0.000 2.421 83 G HA2 0.338 4.317 3.960 0.031 0.000 0.216 83 G HA3 0.338 4.317 3.960 0.031 0.000 0.216 83 G C 0.584 175.109 174.900 -0.625 0.000 1.171 83 G CA 0.736 45.546 45.100 -0.482 0.000 0.775 83 G HN 1.539 nan 8.290 nan 0.000 0.543 84 G N -1.910 106.145 108.800 -1.243 0.000 2.359 84 G HA2 0.257 4.236 3.960 0.031 0.000 0.314 84 G HA3 0.257 4.236 3.960 0.031 0.000 0.314 84 G C -1.562 173.082 174.900 -0.427 0.000 1.364 84 G CA -0.814 43.898 45.100 -0.648 0.000 0.978 84 G HN 0.520 nan 8.290 nan 0.000 0.615 85 L N 1.059 122.262 121.223 -0.033 0.000 2.366 85 L HA 0.399 4.758 4.340 0.031 0.000 0.266 85 L C 1.443 178.327 176.870 0.022 0.000 1.010 85 L CA -0.733 54.141 54.840 0.057 0.000 0.879 85 L CB 1.428 43.599 42.059 0.188 0.000 1.228 85 L HN 0.720 nan 8.230 nan 0.000 0.439 86 K N 1.378 121.773 120.400 -0.008 0.000 2.155 86 K HA -0.001 4.338 4.320 0.031 0.000 0.203 86 K C 0.251 176.860 176.600 0.016 0.000 1.052 86 K CA 0.839 57.123 56.287 -0.004 0.000 0.948 86 K CB 0.190 32.678 32.500 -0.020 0.000 0.728 86 K HN 0.405 nan 8.250 nan 0.000 0.448 87 K N 1.508 121.922 120.400 0.023 0.000 2.297 87 K HA 0.009 4.348 4.320 0.031 0.000 0.286 87 K C 0.726 177.353 176.600 0.044 0.000 1.053 87 K CA -0.074 56.230 56.287 0.029 0.000 0.940 87 K CB 1.366 33.882 32.500 0.026 0.000 1.019 87 K HN 0.099 nan 8.250 nan 0.000 0.475 88 E N 3.847 124.073 120.200 0.043 0.000 2.110 88 E HA -0.254 4.114 4.350 0.031 0.000 0.193 88 E C 1.408 178.042 176.600 0.058 0.000 0.988 88 E CA 1.639 58.072 56.400 0.056 0.000 0.804 88 E CB 0.245 29.971 29.700 0.044 0.000 0.745 88 E HN 0.562 nan 8.360 nan 0.000 0.458 89 K N 0.389 120.812 120.400 0.039 0.000 2.032 89 K HA -0.190 4.148 4.320 0.031 0.000 0.209 89 K C 1.683 178.316 176.600 0.055 0.000 1.048 89 K CA 1.872 58.180 56.287 0.034 0.000 0.927 89 K CB -0.196 32.316 32.500 0.019 0.000 0.712 89 K HN -0.008 nan 8.250 nan 0.000 0.441 90 D N 0.837 121.272 120.400 0.059 0.000 2.144 90 D HA -0.104 4.554 4.640 0.031 0.000 0.199 90 D C 2.098 178.459 176.300 0.102 0.000 0.984 90 D CA 1.013 55.056 54.000 0.073 0.000 0.834 90 D CB -0.100 40.741 40.800 0.068 0.000 0.955 90 D HN 0.292 nan 8.370 nan 0.000 0.465 91 R N 0.401 120.968 120.500 0.112 0.000 2.081 91 R HA -0.060 4.299 4.340 0.031 0.000 0.235 91 R C 1.902 178.322 176.300 0.200 0.000 1.131 91 R CA 0.849 57.033 56.100 0.140 0.000 0.960 91 R CB -0.162 30.218 30.300 0.133 0.000 0.856 91 R HN 0.206 nan 8.270 nan 0.000 0.436 92 N N 0.826 119.646 118.700 0.201 0.000 2.106 92 N HA -0.132 4.627 4.740 0.031 0.000 0.188 92 N C 1.291 176.947 175.510 0.244 0.000 1.029 92 N CA 1.276 54.491 53.050 0.275 0.000 0.848 92 N CB -0.430 38.101 38.487 0.073 0.000 1.007 92 N HN 0.164 nan 8.380 nan 0.000 0.423 93 D N 1.104 121.590 120.400 0.144 0.000 2.092 93 D HA -0.136 4.523 4.640 0.031 0.000 0.193 93 D C 2.130 178.538 176.300 0.180 0.000 0.994 93 D CA 0.539 54.618 54.000 0.132 0.000 0.828 93 D CB -0.549 40.303 40.800 0.085 0.000 0.963 93 D HN 0.111 nan 8.370 nan 0.000 0.450 94 L N 0.797 122.123 121.223 0.173 0.000 2.012 94 L HA -0.157 4.202 4.340 0.031 0.000 0.210 94 L C 2.204 179.203 176.870 0.215 0.000 1.073 94 L CA 1.437 56.400 54.840 0.205 0.000 0.748 94 L CB -0.450 41.711 42.059 0.170 0.000 0.891 94 L HN -0.016 nan 8.230 nan 0.000 0.431 95 I N -0.959 119.718 120.570 0.178 0.000 2.361 95 I HA -0.286 3.903 4.170 0.031 0.000 0.251 95 I C 2.179 178.310 176.117 0.023 0.000 1.133 95 I CA 1.548 62.889 61.300 0.068 0.000 1.413 95 I CB -0.738 37.186 38.000 -0.127 0.000 1.073 95 I HN 0.296 nan 8.210 nan 0.000 0.424 96 T N -0.194 114.476 114.554 0.194 0.000 2.708 96 T HA -0.248 4.121 4.350 0.031 0.000 0.266 96 T C 1.789 176.528 174.700 0.064 0.000 1.037 96 T CA 1.654 63.860 62.100 0.177 0.000 1.146 96 T CB -0.455 68.533 68.868 0.200 0.000 0.865 96 T HN 0.390 nan 8.240 nan 0.000 0.435 97 Y N 1.600 121.907 120.300 0.011 0.000 2.163 97 Y HA 0.005 4.573 4.550 0.031 0.000 0.288 97 Y C 2.034 177.887 175.900 -0.079 0.000 1.136 97 Y CA 0.873 58.955 58.100 -0.030 0.000 1.147 97 Y CB -0.600 37.853 38.460 -0.013 0.000 0.987 97 Y HN 0.092 nan 8.280 nan 0.000 0.509 98 L N 0.369 121.421 121.223 -0.285 0.000 1.976 98 L HA -0.263 4.096 4.340 0.031 0.000 0.209 98 L C 2.621 179.353 176.870 -0.230 0.000 1.071 98 L CA 2.071 56.738 54.840 -0.288 0.000 0.746 98 L CB -0.690 41.387 42.059 0.030 0.000 0.890 98 L HN 0.197 nan 8.230 nan 0.000 0.432 99 K N 0.073 120.279 120.400 -0.322 0.000 2.144 99 K HA -0.295 4.044 4.320 0.031 0.000 0.209 99 K C 2.180 178.563 176.600 -0.360 0.000 1.047 99 K CA 1.936 57.855 56.287 -0.614 0.000 0.927 99 K CB -0.002 32.128 32.500 -0.616 0.000 0.716 99 K HN 0.182 nan 8.250 nan 0.000 0.454 100 K N -0.569 119.644 120.400 -0.310 0.000 2.067 100 K HA -0.015 4.324 4.320 0.031 0.000 0.203 100 K C 1.887 178.307 176.600 -0.300 0.000 1.048 100 K CA 0.974 57.107 56.287 -0.256 0.000 0.954 100 K CB -0.049 32.339 32.500 -0.186 0.000 0.737 100 K HN 0.127 nan 8.250 nan 0.000 0.444 101 A N 0.779 123.302 122.820 -0.496 0.000 2.067 101 A HA -0.065 4.274 4.320 0.031 0.000 0.217 101 A C 1.910 179.291 177.584 -0.339 0.000 1.156 101 A CA 1.664 53.427 52.037 -0.457 0.000 0.683 101 A CB -0.616 17.927 19.000 -0.762 0.000 0.808 101 A HN 0.590 nan 8.150 nan 0.000 0.455 102 T N -2.765 111.556 114.554 -0.388 0.000 3.129 102 T HA 0.183 4.552 4.350 0.031 0.000 0.251 102 T C 0.636 174.904 174.700 -0.721 0.000 1.117 102 T CA 0.440 62.224 62.100 -0.527 0.000 1.034 102 T CB -0.054 68.640 68.868 -0.291 0.000 0.968 102 T HN 0.315 nan 8.240 nan 0.000 0.526 103 E N 0.000 119.955 120.200 -0.408 0.000 2.725 103 E HA 0.000 4.369 4.350 0.031 0.000 0.291 103 E CA 0.000 56.258 56.400 -0.237 0.000 0.976 103 E CB 0.000 29.626 29.700 -0.123 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440