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 1csx_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPXKY IPGTKMAFGG LKKEKDRNDS 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 0.000 174.753 174.700 0.088 0.000 1.109 -5 T CA 0.000 62.157 62.100 0.095 0.000 1.349 -5 T CB 0.000 68.961 68.868 0.156 0.000 0.612 -4 E N -0.351 119.926 120.200 0.128 0.000 2.948 -4 E HA 0.452 4.820 4.350 0.029 0.000 0.186 -4 E C -1.587 175.115 176.600 0.170 0.000 0.951 -4 E CA -0.306 56.160 56.400 0.110 0.000 1.308 -4 E CB 1.077 30.837 29.700 0.099 0.000 1.037 -4 E HN 0.418 nan 8.360 nan 0.000 0.469 -3 F N 1.204 121.166 119.950 0.019 0.000 2.561 -3 F HA 0.498 5.040 4.527 0.025 0.000 0.313 -3 F C -1.636 174.166 175.800 0.005 0.000 1.126 -3 F CA -0.550 57.460 58.000 0.017 0.000 0.918 -3 F CB 1.123 40.135 39.000 0.021 0.000 1.199 -3 F HN -0.348 nan 8.300 nan 0.000 0.444 -2 K N 5.163 124.928 120.400 -1.058 0.000 2.427 -2 K HA 0.755 5.093 4.320 0.029 0.000 0.252 -2 K C -0.335 175.643 176.600 -1.036 0.000 0.931 -2 K CA -1.054 54.755 56.287 -0.795 0.000 0.793 -2 K CB 2.133 34.422 32.500 -0.352 0.000 1.211 -2 K HN 0.802 nan 8.250 nan 0.000 0.426 2 S N 0.236 115.954 115.700 0.029 0.000 2.465 2 S HA 0.537 5.024 4.470 0.029 0.000 0.279 2 S C 1.406 176.051 174.600 0.075 0.000 1.201 2 S CA 0.678 58.902 58.200 0.039 0.000 1.053 2 S CB 0.936 64.153 63.200 0.029 0.000 0.953 2 S HN 1.548 nan 8.310 nan 0.000 0.488 3 A N 6.184 129.051 122.820 0.079 0.000 1.929 3 A HA 0.000 4.338 4.320 0.029 0.000 0.216 3 A C 2.107 179.782 177.584 0.152 0.000 1.176 3 A CA 0.968 53.089 52.037 0.140 0.000 0.628 3 A CB -0.284 18.780 19.000 0.107 0.000 0.816 3 A HN 0.872 nan 8.150 nan 0.000 0.444 4 K N -0.263 120.188 120.400 0.085 0.000 2.025 4 K HA -0.138 4.200 4.320 0.029 0.000 0.207 4 K C 2.090 178.699 176.600 0.015 0.000 1.049 4 K CA 1.514 57.833 56.287 0.052 0.000 0.933 4 K CB -0.184 32.336 32.500 0.033 0.000 0.714 4 K HN 0.290 nan 8.250 nan 0.000 0.438 5 K N 0.806 121.221 120.400 0.024 0.000 2.032 5 K HA -0.137 4.201 4.320 0.029 0.000 0.209 5 K C 2.160 178.757 176.600 -0.006 0.000 1.048 5 K CA 1.724 58.018 56.287 0.011 0.000 0.927 5 K CB -0.715 31.798 32.500 0.022 0.000 0.712 5 K HN 0.298 nan 8.250 nan 0.000 0.441 6 G N -0.112 108.703 108.800 0.025 0.000 2.440 6 G HA2 -0.283 3.695 3.960 0.029 0.000 0.218 6 G HA3 -0.283 3.695 3.960 0.029 0.000 0.218 6 G C 1.597 176.336 174.900 -0.268 0.000 1.154 6 G CA 1.067 46.180 45.100 0.020 0.000 0.767 6 G HN 0.430 nan 8.290 nan 0.000 0.552 7 A N 0.714 123.214 122.820 -0.534 0.000 1.917 7 A HA -0.143 4.194 4.320 0.029 0.000 0.219 7 A C 2.665 179.966 177.584 -0.472 0.000 1.182 7 A CA 3.151 54.492 52.037 -1.160 0.000 0.633 7 A CB -1.180 17.515 19.000 -0.508 0.000 0.819 7 A HN 0.643 nan 8.150 nan 0.000 0.448 8 T N -2.675 111.749 114.554 -0.217 0.000 2.942 8 T HA 0.053 4.420 4.350 0.029 0.000 0.265 8 T C 1.838 176.506 174.700 -0.053 0.000 1.062 8 T CA 1.132 63.176 62.100 -0.092 0.000 1.139 8 T CB -0.397 68.442 68.868 -0.048 0.000 0.883 8 T HN 0.214 nan 8.240 nan 0.000 0.468 9 L N -0.449 120.747 121.223 -0.045 0.000 2.017 9 L HA 0.090 4.448 4.340 0.029 0.000 0.208 9 L C 2.378 179.245 176.870 -0.005 0.000 1.073 9 L CA 1.656 56.496 54.840 0.000 0.000 0.745 9 L CB -0.529 41.549 42.059 0.032 0.000 0.894 9 L HN 0.268 nan 8.230 nan 0.000 0.432 10 F N 0.539 120.379 119.950 -0.184 0.000 2.095 10 F HA -0.298 4.246 4.527 0.028 0.000 0.298 10 F C 2.340 178.071 175.800 -0.115 0.000 1.104 10 F CA 1.854 59.754 58.000 -0.166 0.000 1.232 10 F CB -0.111 38.750 39.000 -0.233 0.000 0.987 10 F HN -0.070 nan 8.300 nan 0.000 0.475 11 K N -0.584 119.859 120.400 0.072 0.000 2.032 11 K HA -0.173 4.165 4.320 0.029 0.000 0.209 11 K C 2.008 178.578 176.600 -0.050 0.000 1.048 11 K CA 2.235 58.543 56.287 0.036 0.000 0.927 11 K CB -0.850 31.672 32.500 0.036 0.000 0.712 11 K HN 0.443 nan 8.250 nan 0.000 0.441 12 T N -1.322 113.204 114.554 -0.046 0.000 3.023 12 T HA 0.084 4.452 4.350 0.029 0.000 0.266 12 T C 1.665 176.334 174.700 -0.051 0.000 1.093 12 T CA 0.419 62.497 62.100 -0.037 0.000 1.129 12 T CB 0.188 69.050 68.868 -0.011 0.000 0.899 12 T HN -0.036 nan 8.240 nan 0.000 0.491 13 R N -0.700 119.739 120.500 -0.103 0.000 2.469 13 R HA 0.434 4.792 4.340 0.029 0.000 0.250 13 R C 1.283 177.396 176.300 -0.312 0.000 0.909 13 R CA 0.128 56.180 56.100 -0.081 0.000 1.050 13 R CB -0.373 29.961 30.300 0.056 0.000 1.256 13 R HN 0.478 nan 8.270 nan 0.000 0.550 14 C N -0.627 118.326 119.300 -0.577 0.000 3.480 14 C HA 0.245 4.723 4.460 0.029 0.000 0.480 14 C C 2.126 176.642 174.990 -0.790 0.000 1.410 14 C CA -0.506 58.010 59.018 -0.838 0.000 2.172 14 C CB -0.504 26.390 27.740 -1.410 0.000 3.162 14 C HN 0.235 nan 8.230 nan 0.000 0.635 15 L N 2.018 122.820 121.223 -0.702 0.000 2.131 15 L HA -0.155 4.202 4.340 0.029 0.000 0.210 15 L C 2.655 179.461 176.870 -0.107 0.000 1.092 15 L CA 1.907 56.602 54.840 -0.241 0.000 0.759 15 L CB -0.740 41.288 42.059 -0.051 0.000 0.903 15 L HN 0.462 nan 8.230 nan 0.000 0.435 16 Q N -1.283 118.440 119.800 -0.129 0.000 2.217 16 Q HA -0.259 4.098 4.340 0.029 0.000 0.209 16 Q C 1.507 177.455 176.000 -0.087 0.000 0.988 16 Q CA 2.295 58.052 55.803 -0.077 0.000 0.878 16 Q CB -0.093 28.607 28.738 -0.063 0.000 0.909 16 Q HN 0.691 nan 8.270 nan 0.000 0.424 17 C N -0.615 118.600 119.300 -0.142 0.000 3.559 17 C HA 0.412 4.890 4.460 0.029 0.000 0.314 17 C C 0.184 174.986 174.990 -0.314 0.000 1.419 17 C CA -0.698 58.183 59.018 -0.229 0.000 1.775 17 C CB -0.252 27.297 27.740 -0.318 0.000 2.430 17 C HN 0.425 nan 8.230 nan 0.000 0.686 18 H N 0.214 119.244 119.070 -0.067 0.000 2.985 18 H HA 0.498 5.071 4.556 0.030 0.000 0.360 18 H C -0.563 174.891 175.328 0.210 0.000 1.221 18 H CA 0.195 56.273 56.048 0.050 0.000 1.121 18 H CB 2.010 31.818 29.762 0.076 0.000 1.854 18 H HN 0.215 nan 8.280 nan 0.000 0.551 19 T N -1.735 113.040 114.554 0.369 0.000 2.924 19 T HA 0.437 4.805 4.350 0.029 0.000 0.291 19 T C 0.875 175.701 174.700 0.210 0.000 1.045 19 T CA -0.494 61.769 62.100 0.271 0.000 1.015 19 T CB 1.500 70.457 68.868 0.148 0.000 1.103 19 T HN 0.393 nan 8.240 nan 0.000 0.496 20 V N -2.340 117.628 119.914 0.089 0.000 3.612 20 V HA 0.321 4.459 4.120 0.029 0.000 0.268 20 V C 0.648 176.798 176.094 0.092 0.000 1.365 20 V CA -0.205 62.088 62.300 -0.011 0.000 1.044 20 V CB -0.371 31.301 31.823 -0.253 0.000 0.820 20 V HN 0.955 nan 8.190 nan 0.000 0.444 21 E N 2.244 122.481 120.200 0.061 0.000 2.349 21 E HA 0.190 4.558 4.350 0.029 0.000 0.265 21 E C -0.226 176.278 176.600 -0.159 0.000 1.064 21 E CA -0.720 55.683 56.400 0.005 0.000 0.886 21 E CB 1.510 31.189 29.700 -0.034 0.000 1.036 21 E HN 0.522 nan 8.360 nan 0.000 0.413 22 K N 0.514 120.559 120.400 -0.591 0.000 2.447 22 K HA 0.180 4.518 4.320 0.029 0.000 0.281 22 K C 0.749 177.181 176.600 -0.280 0.000 1.031 22 K CA 0.939 56.797 56.287 -0.715 0.000 1.019 22 K CB -0.268 31.682 32.500 -0.917 0.000 0.918 22 K HN 0.776 nan 8.250 nan 0.000 0.476 23 G N 2.444 111.142 108.800 -0.169 0.000 2.143 23 G HA2 -0.223 3.755 3.960 0.029 0.000 0.249 23 G HA3 -0.223 3.755 3.960 0.029 0.000 0.249 23 G C 0.308 175.156 174.900 -0.086 0.000 0.981 23 G CA -0.119 44.914 45.100 -0.112 0.000 0.665 23 G HN 0.975 nan 8.290 nan 0.000 0.528 24 G N -0.036 108.719 108.800 -0.075 0.000 2.477 24 G HA2 0.739 4.716 3.960 0.029 0.000 0.304 24 G HA3 0.739 4.716 3.960 0.029 0.000 0.304 24 G C -2.001 172.864 174.900 -0.060 0.000 1.175 24 G CA -0.721 44.357 45.100 -0.037 0.000 0.907 24 G HN 0.259 nan 8.290 nan 0.000 0.509 25 P HA 0.266 nan 4.420 nan 0.000 0.281 25 P C -0.724 176.587 177.300 0.018 0.000 1.264 25 P CA -0.686 62.378 63.100 -0.059 0.000 0.824 25 P CB 0.975 32.665 31.700 -0.017 0.000 1.092 26 H N 0.816 119.912 119.070 0.043 0.000 2.652 26 H HA 0.286 4.860 4.556 0.030 0.000 0.349 26 H C 0.834 176.192 175.328 0.051 0.000 1.099 26 H CA 0.374 56.452 56.048 0.050 0.000 1.417 26 H CB 0.857 30.714 29.762 0.160 0.000 1.457 26 H HN 0.379 nan 8.280 nan 0.000 0.568 27 K N 1.155 121.641 120.400 0.144 0.000 3.224 27 K HA 0.215 4.552 4.320 0.029 0.000 0.302 27 K C 1.627 178.268 176.600 0.069 0.000 0.977 27 K CA -0.537 55.793 56.287 0.072 0.000 1.343 27 K CB 0.112 32.623 32.500 0.019 0.000 3.431 27 K HN 0.093 nan 8.250 nan 0.000 1.096 28 V N 1.576 121.482 119.914 -0.013 0.000 2.295 28 V HA -0.111 4.026 4.120 0.029 0.000 0.246 28 V C 1.243 177.360 176.094 0.038 0.000 1.049 28 V CA 1.939 64.237 62.300 -0.002 0.000 1.024 28 V CB -0.492 31.296 31.823 -0.059 0.000 0.648 28 V HN 0.663 nan 8.190 nan 0.000 0.447 29 G N -0.303 108.343 108.800 -0.256 0.000 2.521 29 G HA2 0.570 4.548 3.960 0.029 0.000 0.323 29 G HA3 0.570 4.548 3.960 0.029 0.000 0.323 29 G C -2.913 171.617 174.900 -0.617 0.000 1.211 29 G CA -1.266 43.500 45.100 -0.556 0.000 0.979 29 G HN 0.178 nan 8.290 nan 0.000 0.490 30 P HA 0.056 nan 4.420 nan 0.000 0.274 30 P C -0.298 177.024 177.300 0.036 0.000 1.237 30 P CA -0.633 61.990 63.100 -0.795 0.000 0.793 30 P CB 0.725 31.774 31.700 -1.085 0.000 0.977 31 N N 2.099 121.013 118.700 0.356 0.000 2.497 31 N HA 0.025 4.782 4.740 0.029 0.000 0.268 31 N C 0.472 176.062 175.510 0.134 0.000 1.171 31 N CA -0.065 53.124 53.050 0.231 0.000 0.948 31 N CB 0.303 38.873 38.487 0.138 0.000 1.069 31 N HN 0.330 nan 8.380 nan 0.000 0.460 32 L N 2.221 123.484 121.223 0.065 0.000 2.612 32 L HA 0.065 4.423 4.340 0.029 0.000 0.230 32 L C 0.702 177.535 176.870 -0.061 0.000 1.140 32 L CA -0.281 54.517 54.840 -0.070 0.000 0.896 32 L CB -0.878 41.067 42.059 -0.190 0.000 1.065 32 L HN 0.617 nan 8.230 nan 0.000 0.447 33 H N 0.560 119.601 119.070 -0.049 0.000 2.972 33 H HA 0.135 4.709 4.556 0.031 0.000 0.343 33 H C 1.359 176.665 175.328 -0.037 0.000 1.054 33 H CA 0.993 57.013 56.048 -0.047 0.000 1.412 33 H CB 0.701 30.444 29.762 -0.032 0.000 1.385 33 H HN 0.274 nan 8.280 nan 0.000 0.600 34 G N 4.219 112.788 108.800 -0.385 0.000 2.233 34 G HA2 -0.369 3.609 3.960 0.029 0.000 0.270 34 G HA3 -0.369 3.609 3.960 0.029 0.000 0.270 34 G C 1.221 176.045 174.900 -0.127 0.000 1.011 34 G CA 0.727 45.698 45.100 -0.215 0.000 0.762 34 G HN 0.726 nan 8.290 nan 0.000 0.511 35 I N -0.522 119.915 120.570 -0.222 0.000 2.530 35 I HA 0.128 4.316 4.170 0.029 0.000 0.257 35 I C 1.133 177.025 176.117 -0.374 0.000 1.179 35 I CA 0.482 61.581 61.300 -0.336 0.000 1.440 35 I CB -0.151 37.499 38.000 -0.583 0.000 1.087 35 I HN 0.200 nan 8.210 nan 0.000 0.440 36 F N 0.903 120.800 119.950 -0.087 0.000 2.443 36 F HA 0.427 4.970 4.527 0.026 0.000 0.353 36 F C 1.685 177.465 175.800 -0.034 0.000 1.101 36 F CA 0.510 58.482 58.000 -0.045 0.000 1.226 36 F CB 0.428 39.373 39.000 -0.092 0.000 1.140 36 F HN 0.118 nan 8.300 nan 0.000 0.557 37 G N 2.013 110.890 108.800 0.127 0.000 2.267 37 G HA2 -0.350 3.628 3.960 0.029 0.000 0.257 37 G HA3 -0.350 3.628 3.960 0.029 0.000 0.257 37 G C 0.632 175.482 174.900 -0.083 0.000 0.998 37 G CA 0.220 45.322 45.100 0.003 0.000 0.620 37 G HN 0.708 nan 8.290 nan 0.000 0.529 38 R N 0.678 121.164 120.500 -0.024 0.000 2.615 38 R HA 0.557 4.914 4.340 0.029 0.000 0.270 38 R C 0.247 176.524 176.300 -0.039 0.000 1.081 38 R CA -0.365 55.733 56.100 -0.003 0.000 1.154 38 R CB 0.226 30.558 30.300 0.053 0.000 1.063 38 R HN 0.507 nan 8.270 nan 0.000 0.519 39 H N -0.308 118.774 119.070 0.019 0.000 2.496 39 H HA 0.186 4.758 4.556 0.027 0.000 0.342 39 H C -0.136 175.185 175.328 -0.012 0.000 1.170 39 H CA -0.008 55.988 56.048 -0.087 0.000 1.274 39 H CB 1.462 31.152 29.762 -0.121 0.000 1.538 39 H HN 0.715 nan 8.280 nan 0.000 0.542 40 S N 0.671 116.379 115.700 0.014 0.000 2.564 40 S HA 0.331 4.819 4.470 0.029 0.000 0.278 40 S C 1.198 175.685 174.600 -0.189 0.000 1.333 40 S CA -0.057 58.223 58.200 0.135 0.000 1.048 40 S CB 0.472 63.740 63.200 0.115 0.000 0.900 40 S HN 1.192 nan 8.310 nan 0.000 0.505 41 G N 2.074 110.515 108.800 -0.599 0.000 2.160 41 G HA2 -0.183 3.795 3.960 0.029 0.000 0.244 41 G HA3 -0.183 3.795 3.960 0.029 0.000 0.244 41 G C 0.341 174.762 174.900 -0.798 0.000 1.022 41 G CA 0.305 44.419 45.100 -1.642 0.000 0.741 41 G HN 0.718 nan 8.290 nan 0.000 0.508 42 Q N -1.065 118.624 119.800 -0.186 0.000 2.189 42 Q HA 0.493 4.851 4.340 0.029 0.000 0.223 42 Q C 1.184 177.330 176.000 0.243 0.000 0.828 42 Q CA 0.565 56.417 55.803 0.082 0.000 0.967 42 Q CB 1.093 29.870 28.738 0.066 0.000 1.139 42 Q HN 1.019 nan 8.270 nan 0.000 0.497 43 A N 2.348 125.415 122.820 0.411 0.000 2.440 43 A HA 0.235 4.573 4.320 0.029 0.000 0.251 43 A C 0.349 178.149 177.584 0.361 0.000 1.089 43 A CA -0.261 51.980 52.037 0.339 0.000 0.779 43 A CB 0.183 19.371 19.000 0.314 0.000 1.022 43 A HN 0.244 nan 8.150 nan 0.000 0.492 44 E N 1.212 121.594 120.200 0.303 0.000 2.283 44 E HA 0.573 4.940 4.350 0.029 0.000 0.267 44 E C 0.702 177.516 176.600 0.357 0.000 1.045 44 E CA -0.529 56.034 56.400 0.272 0.000 0.884 44 E CB 0.816 30.619 29.700 0.173 0.000 1.106 44 E HN 1.501 nan 8.360 nan 0.000 0.408 45 G N 0.539 109.496 108.800 0.261 0.000 2.176 45 G HA2 -0.318 3.660 3.960 0.029 0.000 0.253 45 G HA3 -0.318 3.660 3.960 0.029 0.000 0.253 45 G C -0.616 174.442 174.900 0.263 0.000 0.979 45 G CA 0.442 45.691 45.100 0.249 0.000 0.641 45 G HN 0.582 nan 8.290 nan 0.000 0.530 46 Y N 1.190 121.484 120.300 -0.009 0.000 2.341 46 Y HA 0.638 5.206 4.550 0.029 0.000 0.338 46 Y C 0.416 176.185 175.900 -0.218 0.000 0.965 46 Y CA -0.492 57.416 58.100 -0.320 0.000 1.108 46 Y CB 2.100 39.959 38.460 -1.002 0.000 1.180 46 Y HN 0.203 nan 8.280 nan 0.000 0.458 47 S N 6.756 122.009 115.700 -0.745 0.000 3.072 47 S HA 0.265 4.753 4.470 0.029 0.000 0.306 47 S C -0.799 173.591 174.600 -0.351 0.000 1.207 47 S CA -0.277 57.666 58.200 -0.429 0.000 1.008 47 S CB -0.995 61.989 63.200 -0.361 0.000 1.390 47 S HN 0.573 nan 8.310 nan 0.000 0.523 48 Y N 2.177 122.485 120.300 0.014 0.000 2.260 48 Y HA 0.294 4.862 4.550 0.030 0.000 0.339 48 Y C 1.791 177.733 175.900 0.069 0.000 1.317 48 Y CA -0.405 57.795 58.100 0.166 0.000 1.514 48 Y CB 0.254 38.835 38.460 0.202 0.000 1.382 48 Y HN 0.537 nan 8.280 nan 0.000 0.581 49 T N -2.897 111.824 114.554 0.279 0.000 2.788 49 T HA 0.089 4.457 4.350 0.029 0.000 0.280 49 T C 0.546 175.319 174.700 0.122 0.000 0.984 49 T CA -0.577 61.615 62.100 0.153 0.000 0.972 49 T CB 0.661 69.615 68.868 0.143 0.000 1.039 49 T HN 0.523 nan 8.240 nan 0.000 0.530 50 D N 0.461 120.905 120.400 0.074 0.000 2.144 50 D HA -0.006 4.651 4.640 0.029 0.000 0.199 50 D C 2.310 178.632 176.300 0.036 0.000 0.984 50 D CA 1.586 55.612 54.000 0.044 0.000 0.834 50 D CB -0.702 40.115 40.800 0.028 0.000 0.955 50 D HN 0.707 nan 8.370 nan 0.000 0.465 51 A N 1.063 123.914 122.820 0.053 0.000 1.858 51 A HA -0.219 4.118 4.320 0.029 0.000 0.216 51 A C 2.033 179.646 177.584 0.050 0.000 1.190 51 A CA 1.709 53.774 52.037 0.047 0.000 0.617 51 A CB -0.743 18.297 19.000 0.067 0.000 0.827 51 A HN 0.249 nan 8.150 nan 0.000 0.443 52 N N 0.706 119.467 118.700 0.102 0.000 2.043 52 N HA -0.185 4.573 4.740 0.029 0.000 0.193 52 N C 1.690 177.191 175.510 -0.016 0.000 1.037 52 N CA 2.164 55.278 53.050 0.106 0.000 0.851 52 N CB -0.360 38.270 38.487 0.239 0.000 1.027 52 N HN 0.350 nan 8.380 nan 0.000 0.422 53 I N 1.543 122.082 120.570 -0.051 0.000 2.145 53 I HA -0.261 3.927 4.170 0.029 0.000 0.244 53 I C 2.108 178.164 176.117 -0.101 0.000 1.075 53 I CA 1.456 62.681 61.300 -0.125 0.000 1.332 53 I CB -0.984 36.971 38.000 -0.075 0.000 1.033 53 I HN 0.280 nan 8.210 nan 0.000 0.410 54 K N 0.382 120.743 120.400 -0.064 0.000 2.432 54 K HA -0.132 4.205 4.320 0.029 0.000 0.196 54 K C 1.889 178.438 176.600 -0.085 0.000 1.038 54 K CA 0.331 56.577 56.287 -0.068 0.000 0.986 54 K CB 0.018 32.492 32.500 -0.044 0.000 0.782 54 K HN 0.046 nan 8.250 nan 0.000 0.485 55 K N 1.711 122.057 120.400 -0.090 0.000 2.366 55 K HA -0.055 4.283 4.320 0.029 0.000 0.198 55 K C 0.373 176.884 176.600 -0.149 0.000 1.044 55 K CA 0.395 56.610 56.287 -0.119 0.000 0.973 55 K CB -0.539 31.894 32.500 -0.110 0.000 0.767 55 K HN 0.148 nan 8.250 nan 0.000 0.475 56 N N 0.512 119.121 118.700 -0.152 0.000 2.701 56 N HA -0.181 4.577 4.740 0.029 0.000 0.252 56 N C -1.146 174.295 175.510 -0.115 0.000 1.002 56 N CA 0.240 53.194 53.050 -0.161 0.000 0.758 56 N CB -0.588 37.779 38.487 -0.201 0.000 0.937 56 N HN -0.053 nan 8.380 nan 0.000 0.538 57 V N 1.681 121.439 119.914 -0.259 0.000 2.540 57 V HA -0.014 4.123 4.120 0.029 0.000 0.297 57 V C 0.817 176.575 176.094 -0.560 0.000 1.024 57 V CA 0.210 62.215 62.300 -0.492 0.000 1.105 57 V CB 1.288 32.557 31.823 -0.923 0.000 0.938 57 V HN 0.216 nan 8.190 nan 0.000 0.482 58 L N 6.769 127.737 121.223 -0.425 0.000 2.257 58 L HA 0.412 4.770 4.340 0.029 0.000 0.290 58 L C -0.622 176.012 176.870 -0.395 0.000 1.044 58 L CA -0.206 54.354 54.840 -0.467 0.000 0.810 58 L CB 0.748 42.560 42.059 -0.412 0.000 1.193 58 L HN 0.747 nan 8.230 nan 0.000 0.425 59 W N 5.552 126.742 121.300 -0.182 0.000 2.481 59 W HA 0.232 4.913 4.660 0.035 0.000 0.320 59 W C 0.177 176.668 176.519 -0.046 0.000 1.209 59 W CA -0.677 56.555 57.345 -0.188 0.000 1.400 59 W CB 0.583 29.827 29.460 -0.360 0.000 1.361 59 W HN 0.569 nan 8.180 nan 0.000 0.456 60 D N -0.379 120.199 120.400 0.297 0.000 2.423 60 D HA 0.180 4.838 4.640 0.029 0.000 0.235 60 D C 0.921 177.377 176.300 0.259 0.000 1.011 60 D CA -0.783 53.392 54.000 0.290 0.000 0.963 60 D CB 0.903 41.765 40.800 0.103 0.000 1.349 60 D HN 0.513 nan 8.370 nan 0.000 0.508 61 E N 0.560 120.770 120.200 0.016 0.000 2.187 61 E HA -0.348 4.019 4.350 0.029 0.000 0.199 61 E C 0.828 177.250 176.600 -0.297 0.000 1.004 61 E CA 1.335 57.515 56.400 -0.367 0.000 0.813 61 E CB -0.389 28.751 29.700 -0.934 0.000 0.736 61 E HN 0.318 nan 8.360 nan 0.000 0.468 62 N N 0.577 119.227 118.700 -0.083 0.000 2.148 62 N HA -0.078 4.680 4.740 0.029 0.000 0.186 62 N C 1.515 177.056 175.510 0.051 0.000 1.031 62 N CA 0.854 53.920 53.050 0.028 0.000 0.848 62 N CB -0.494 38.027 38.487 0.058 0.000 1.005 62 N HN 0.204 nan 8.380 nan 0.000 0.427 63 N N 0.661 119.397 118.700 0.060 0.000 2.025 63 N HA -0.172 4.586 4.740 0.029 0.000 0.194 63 N C 1.696 177.254 175.510 0.081 0.000 1.044 63 N CA 1.253 54.319 53.050 0.027 0.000 0.851 63 N CB -0.125 38.374 38.487 0.020 0.000 1.036 63 N HN 0.102 nan 8.380 nan 0.000 0.422 64 M N 0.874 120.641 119.600 0.278 0.000 2.195 64 M HA -0.125 4.372 4.480 0.029 0.000 0.260 64 M C 2.213 178.609 176.300 0.160 0.000 1.066 64 M CA 1.348 56.822 55.300 0.290 0.000 1.089 64 M CB -0.572 32.149 32.600 0.202 0.000 1.377 64 M HN -0.030 nan 8.290 nan 0.000 0.411 65 S N -0.493 115.263 115.700 0.092 0.000 2.345 65 S HA -0.161 4.327 4.470 0.029 0.000 0.220 65 S C 1.800 176.439 174.600 0.065 0.000 1.031 65 S CA 1.677 59.935 58.200 0.097 0.000 0.996 65 S CB -0.290 62.993 63.200 0.139 0.000 0.882 65 S HN 0.617 nan 8.310 nan 0.000 0.445 66 E N -0.125 120.076 120.200 0.002 0.000 2.049 66 E HA -0.177 4.191 4.350 0.029 0.000 0.198 66 E C 1.768 178.314 176.600 -0.090 0.000 1.007 66 E CA 1.708 58.077 56.400 -0.052 0.000 0.809 66 E CB -0.468 29.130 29.700 -0.170 0.000 0.749 66 E HN 0.702 nan 8.360 nan 0.000 0.450 67 Y N 0.697 120.771 120.300 -0.377 0.000 2.128 67 Y HA -0.186 4.378 4.550 0.024 0.000 0.284 67 Y C 1.776 177.703 175.900 0.045 0.000 1.154 67 Y CA 1.583 59.576 58.100 -0.179 0.000 1.149 67 Y CB -0.217 38.242 38.460 -0.001 0.000 0.976 67 Y HN 0.017 nan 8.280 nan 0.000 0.505 68 L N -0.642 120.576 121.223 -0.008 0.000 2.265 68 L HA -0.226 4.132 4.340 0.029 0.000 0.215 68 L C 2.150 179.048 176.870 0.047 0.000 1.117 68 L CA 1.563 56.395 54.840 -0.012 0.000 0.782 68 L CB -1.053 41.044 42.059 0.063 0.000 0.914 68 L HN 0.299 nan 8.230 nan 0.000 0.441 69 T N -0.749 113.827 114.554 0.035 0.000 2.652 69 T HA -0.163 4.205 4.350 0.029 0.000 0.267 69 T C 1.113 175.822 174.700 0.014 0.000 1.039 69 T CA 1.227 63.352 62.100 0.041 0.000 1.153 69 T CB -0.091 68.811 68.868 0.057 0.000 0.863 69 T HN 0.200 nan 8.240 nan 0.000 0.428 70 N N 0.995 119.702 118.700 0.012 0.000 2.793 70 N HA 0.240 4.997 4.740 0.029 0.000 0.251 70 N C -3.202 172.328 175.510 0.033 0.000 1.308 70 N CA -0.999 52.058 53.050 0.012 0.000 0.781 70 N CB 1.680 40.191 38.487 0.039 0.000 1.439 70 N HN 0.005 nan 8.380 nan 0.000 0.562 74 Y N 1.951 122.336 120.300 0.142 0.000 2.242 74 Y HA 0.262 4.821 4.550 0.014 0.000 0.291 74 Y C 0.804 176.822 175.900 0.198 0.000 1.137 74 Y CA 1.666 59.884 58.100 0.195 0.000 1.181 74 Y CB 0.449 39.113 38.460 0.340 0.000 0.989 74 Y HN 0.015 nan 8.280 nan 0.000 0.527 75 I N 1.820 122.574 120.570 0.307 0.000 2.698 75 I HA 0.275 4.463 4.170 0.029 0.000 0.276 75 I C -2.679 173.535 176.117 0.163 0.000 1.166 75 I CA -2.031 59.395 61.300 0.210 0.000 1.101 75 I CB 0.975 39.175 38.000 0.332 0.000 1.305 75 I HN -0.129 nan 8.210 nan 0.000 0.526 76 P HA 0.076 nan 4.420 nan 0.000 0.257 76 P C 1.049 178.392 177.300 0.071 0.000 1.189 76 P CA 0.919 64.060 63.100 0.068 0.000 0.780 76 P CB 0.442 32.162 31.700 0.033 0.000 0.772 77 G N 1.647 110.497 108.800 0.083 0.000 2.141 77 G HA2 -0.221 3.757 3.960 0.029 0.000 0.231 77 G HA3 -0.221 3.757 3.960 0.029 0.000 0.231 77 G C 0.416 175.382 174.900 0.110 0.000 0.984 77 G CA 0.008 45.157 45.100 0.081 0.000 0.660 77 G HN 0.727 nan 8.290 nan 0.000 0.525 78 T N 0.502 115.146 114.554 0.151 0.000 2.930 78 T HA 0.423 4.791 4.350 0.029 0.000 0.306 78 T C 1.688 176.489 174.700 0.168 0.000 1.045 78 T CA 0.807 63.026 62.100 0.198 0.000 1.134 78 T CB 0.384 69.429 68.868 0.295 0.000 0.961 78 T HN 0.533 nan 8.240 nan 0.000 0.545 79 K N 4.197 124.696 120.400 0.166 0.000 2.476 79 K HA 0.165 4.503 4.320 0.029 0.000 0.196 79 K C 0.769 177.450 176.600 0.134 0.000 1.025 79 K CA -0.187 56.176 56.287 0.128 0.000 1.138 79 K CB -0.175 32.388 32.500 0.104 0.000 0.860 79 K HN 0.582 nan 8.250 nan 0.000 0.515 80 M N 1.947 121.654 119.600 0.177 0.000 2.193 80 M HA 0.197 4.695 4.480 0.029 0.000 0.342 80 M C -0.432 175.961 176.300 0.155 0.000 1.413 80 M CA -0.094 55.311 55.300 0.176 0.000 1.191 80 M CB 0.800 33.548 32.600 0.246 0.000 1.633 80 M HN 0.216 nan 8.290 nan 0.000 0.458 81 A N 6.289 129.184 122.820 0.125 0.000 3.091 81 A HA 0.309 4.647 4.320 0.029 0.000 0.264 81 A C -0.961 176.720 177.584 0.161 0.000 1.673 81 A CA -0.338 51.763 52.037 0.107 0.000 1.362 81 A CB -0.815 18.226 19.000 0.068 0.000 1.137 81 A HN 0.819 nan 8.150 nan 0.000 0.617 82 F N 0.598 120.542 119.950 -0.011 0.000 2.507 82 F HA 0.554 5.097 4.527 0.027 0.000 0.328 82 F C 1.031 176.804 175.800 -0.045 0.000 1.136 82 F CA -0.305 57.674 58.000 -0.034 0.000 0.930 82 F CB 1.326 40.300 39.000 -0.044 0.000 1.166 82 F HN 0.303 nan 8.300 nan 0.000 0.436 83 G N 3.285 111.728 108.800 -0.596 0.000 2.553 83 G HA2 0.262 4.240 3.960 0.029 0.000 0.218 83 G HA3 0.262 4.240 3.960 0.029 0.000 0.218 83 G C 0.613 175.216 174.900 -0.496 0.000 1.195 83 G CA 0.831 45.633 45.100 -0.496 0.000 0.779 83 G HN 1.649 nan 8.290 nan 0.000 0.577 84 G N -2.240 105.998 108.800 -0.936 0.000 2.326 84 G HA2 0.253 4.231 3.960 0.029 0.000 0.413 84 G HA3 0.253 4.231 3.960 0.029 0.000 0.413 84 G C -1.308 173.449 174.900 -0.238 0.000 1.444 84 G CA -0.706 44.205 45.100 -0.316 0.000 1.002 84 G HN 0.579 nan 8.290 nan 0.000 0.649 85 L N 1.495 122.749 121.223 0.052 0.000 2.337 85 L HA 0.326 4.683 4.340 0.029 0.000 0.269 85 L C 1.113 178.012 176.870 0.048 0.000 1.018 85 L CA -1.052 53.843 54.840 0.092 0.000 0.876 85 L CB 1.381 43.562 42.059 0.205 0.000 1.236 85 L HN 0.494 nan 8.230 nan 0.000 0.436 86 K N 1.128 121.535 120.400 0.011 0.000 2.148 86 K HA -0.006 4.332 4.320 0.029 0.000 0.204 86 K C 0.382 177.000 176.600 0.029 0.000 1.050 86 K CA 0.899 57.195 56.287 0.014 0.000 0.942 86 K CB -0.103 32.394 32.500 -0.004 0.000 0.724 86 K HN 0.351 nan 8.250 nan 0.000 0.446 87 K N 2.052 122.472 120.400 0.033 0.000 2.338 87 K HA 0.015 4.353 4.320 0.029 0.000 0.290 87 K C 1.021 177.652 176.600 0.052 0.000 1.069 87 K CA -0.030 56.279 56.287 0.036 0.000 0.941 87 K CB 0.873 33.392 32.500 0.031 0.000 1.023 87 K HN 0.153 nan 8.250 nan 0.000 0.477 88 E N 4.167 124.397 120.200 0.049 0.000 2.097 88 E HA -0.295 4.073 4.350 0.029 0.000 0.196 88 E C 1.337 177.972 176.600 0.058 0.000 1.000 88 E CA 1.938 58.374 56.400 0.061 0.000 0.804 88 E CB 0.219 29.947 29.700 0.046 0.000 0.740 88 E HN 0.562 nan 8.360 nan 0.000 0.454 89 K N 0.358 120.779 120.400 0.035 0.000 2.103 89 K HA -0.192 4.146 4.320 0.029 0.000 0.207 89 K C 1.717 178.346 176.600 0.048 0.000 1.048 89 K CA 1.902 58.203 56.287 0.024 0.000 0.930 89 K CB -0.152 32.355 32.500 0.011 0.000 0.716 89 K HN 0.047 nan 8.250 nan 0.000 0.444 90 D N 0.993 121.430 120.400 0.061 0.000 2.097 90 D HA -0.096 4.562 4.640 0.029 0.000 0.195 90 D C 2.128 178.494 176.300 0.111 0.000 0.989 90 D CA 1.113 55.160 54.000 0.078 0.000 0.827 90 D CB -0.109 40.735 40.800 0.074 0.000 0.966 90 D HN 0.301 nan 8.370 nan 0.000 0.456 91 R N 0.594 121.169 120.500 0.126 0.000 2.081 91 R HA -0.062 4.296 4.340 0.029 0.000 0.235 91 R C 1.951 178.397 176.300 0.243 0.000 1.131 91 R CA 0.824 57.025 56.100 0.168 0.000 0.960 91 R CB -0.308 30.093 30.300 0.169 0.000 0.856 91 R HN 0.192 nan 8.270 nan 0.000 0.436 92 N N 1.000 119.827 118.700 0.211 0.000 2.084 92 N HA -0.148 4.610 4.740 0.029 0.000 0.190 92 N C 1.318 176.960 175.510 0.220 0.000 1.030 92 N CA 1.394 54.577 53.050 0.221 0.000 0.849 92 N CB -0.467 37.978 38.487 -0.070 0.000 1.012 92 N HN 0.185 nan 8.380 nan 0.000 0.423 93 D N 0.658 121.138 120.400 0.133 0.000 2.087 93 D HA -0.112 4.546 4.640 0.029 0.000 0.192 93 D C 2.163 178.567 176.300 0.174 0.000 0.993 93 D CA 1.673 55.747 54.000 0.123 0.000 0.828 93 D CB -0.604 40.242 40.800 0.077 0.000 0.968 93 D HN 0.301 nan 8.370 nan 0.000 0.448 94 S N 0.999 116.801 115.700 0.170 0.000 2.359 94 S HA -0.187 4.300 4.470 0.029 0.000 0.223 94 S C 2.319 177.058 174.600 0.232 0.000 1.039 94 S CA 0.961 59.277 58.200 0.194 0.000 1.042 94 S CB -0.922 62.374 63.200 0.159 0.000 0.915 94 S HN 0.281 nan 8.310 nan 0.000 0.439 95 I N 2.044 122.747 120.570 0.221 0.000 2.454 95 I HA -0.154 4.034 4.170 0.029 0.000 0.254 95 I C 2.530 178.723 176.117 0.127 0.000 1.156 95 I CA 1.333 62.724 61.300 0.153 0.000 1.433 95 I CB -0.870 37.154 38.000 0.040 0.000 1.082 95 I HN 0.378 nan 8.210 nan 0.000 0.432 96 T N -0.159 114.544 114.554 0.248 0.000 2.777 96 T HA -0.238 4.129 4.350 0.029 0.000 0.266 96 T C 1.761 176.524 174.700 0.105 0.000 1.040 96 T CA 1.442 63.661 62.100 0.200 0.000 1.141 96 T CB -0.372 68.608 68.868 0.187 0.000 0.868 96 T HN 0.379 nan 8.240 nan 0.000 0.444 97 Y N 1.533 121.844 120.300 0.018 0.000 2.200 97 Y HA 0.032 4.599 4.550 0.028 0.000 0.290 97 Y C 1.958 177.816 175.900 -0.070 0.000 1.137 97 Y CA 0.976 59.059 58.100 -0.028 0.000 1.163 97 Y CB -0.440 38.009 38.460 -0.018 0.000 0.988 97 Y HN 0.094 nan 8.280 nan 0.000 0.518 98 L N 0.137 121.340 121.223 -0.033 0.000 2.046 98 L HA -0.228 4.130 4.340 0.029 0.000 0.208 98 L C 2.488 179.332 176.870 -0.042 0.000 1.077 98 L CA 1.653 56.461 54.840 -0.053 0.000 0.747 98 L CB -0.524 41.620 42.059 0.141 0.000 0.896 98 L HN 0.090 nan 8.230 nan 0.000 0.432 99 K N -0.073 120.212 120.400 -0.191 0.000 2.063 99 K HA -0.235 4.103 4.320 0.029 0.000 0.208 99 K C 2.213 178.633 176.600 -0.301 0.000 1.048 99 K CA 1.446 57.440 56.287 -0.488 0.000 0.928 99 K CB -0.065 32.124 32.500 -0.517 0.000 0.713 99 K HN 0.164 nan 8.250 nan 0.000 0.442 100 K N 0.472 120.714 120.400 -0.263 0.000 1.973 100 K HA -0.119 4.218 4.320 0.029 0.000 0.210 100 K C 2.112 178.532 176.600 -0.300 0.000 1.045 100 K CA 1.416 57.553 56.287 -0.250 0.000 0.937 100 K CB -0.183 32.181 32.500 -0.227 0.000 0.721 100 K HN 0.110 nan 8.250 nan 0.000 0.438 101 A N 0.667 123.190 122.820 -0.496 0.000 1.972 101 A HA -0.122 4.216 4.320 0.029 0.000 0.219 101 A C 2.000 179.417 177.584 -0.278 0.000 1.169 101 A CA 2.197 53.944 52.037 -0.485 0.000 0.635 101 A CB -0.884 17.542 19.000 -0.956 0.000 0.810 101 A HN 0.671 nan 8.150 nan 0.000 0.446 102 T N -2.755 111.633 114.554 -0.276 0.000 3.148 102 T HA 0.171 4.539 4.350 0.029 0.000 0.253 102 T C 0.656 175.027 174.700 -0.548 0.000 1.134 102 T CA 0.608 62.504 62.100 -0.340 0.000 1.051 102 T CB -0.076 68.683 68.868 -0.181 0.000 0.959 102 T HN 0.358 nan 8.240 nan 0.000 0.525 103 E N 0.000 120.021 120.200 -0.299 0.000 2.725 103 E HA 0.000 4.368 4.350 0.029 0.000 0.291 103 E CA 0.000 56.272 56.400 -0.213 0.000 0.976 103 E CB 0.000 29.636 29.700 -0.107 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440