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 1tii_1_H DATA FIRST_RESID 1 DATA SEQUENCE GASQFFKDNc NRTTASLVEG VELTKYISDI NNNTDGMYVV SSTGGVWRIS DATA SEQUENCE RAKDYPDNVM TAEMRKIAMA AVLSGMRVNM cASPASSPNV IWAIELEA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 A N 0.042 122.875 122.820 0.021 0.000 2.483 2 A HA 0.584 4.903 4.320 -0.000 0.000 0.238 2 A C 1.210 178.855 177.584 0.101 0.000 1.070 2 A CA 0.794 52.864 52.037 0.056 0.000 0.770 2 A CB -0.251 18.887 19.000 0.230 0.000 1.008 2 A HN 2.178 nan 8.150 nan 0.000 0.497 3 S N 1.163 116.941 115.700 0.130 0.000 2.584 3 S HA 0.120 4.590 4.470 -0.000 0.000 0.270 3 S C 0.890 175.609 174.600 0.198 0.000 1.346 3 S CA 0.189 58.480 58.200 0.153 0.000 1.018 3 S CB 0.761 64.075 63.200 0.190 0.000 0.899 3 S HN 0.755 nan 8.310 nan 0.000 0.542 4 Q N 0.327 120.224 119.800 0.162 0.000 2.135 4 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 4 Q C 1.524 177.634 176.000 0.184 0.000 0.981 4 Q CA 1.716 57.604 55.803 0.142 0.000 0.856 4 Q CB -0.665 28.139 28.738 0.110 0.000 0.902 4 Q HN 0.842 nan 8.270 nan 0.000 0.425 5 F N -0.480 119.513 119.950 0.072 0.000 2.095 5 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 5 F C 1.835 177.681 175.800 0.077 0.000 1.104 5 F CA 1.599 59.637 58.000 0.064 0.000 1.232 5 F CB -0.661 38.383 39.000 0.072 0.000 0.987 5 F HN 0.226 nan 8.300 nan 0.000 0.475 6 F N 1.056 121.041 119.950 0.059 0.000 2.102 6 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 6 F C 2.358 178.108 175.800 -0.083 0.000 1.105 6 F CA 1.935 59.900 58.000 -0.058 0.000 1.239 6 F CB -0.556 38.465 39.000 0.035 0.000 0.991 6 F HN -0.146 nan 8.300 nan 0.000 0.474 7 K N 0.096 120.541 120.400 0.076 0.000 2.009 7 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 7 K C 1.809 178.337 176.600 -0.120 0.000 1.049 7 K CA 1.900 58.184 56.287 -0.005 0.000 0.929 7 K CB -0.366 32.171 32.500 0.061 0.000 0.714 7 K HN 0.237 nan 8.250 nan 0.000 0.440 8 D N 0.391 120.724 120.400 -0.111 0.000 2.117 8 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 8 D C 1.645 177.816 176.300 -0.215 0.000 0.987 8 D CA 0.996 54.918 54.000 -0.129 0.000 0.829 8 D CB -0.384 40.366 40.800 -0.083 0.000 0.961 8 D HN 0.157 nan 8.370 nan 0.000 0.460 9 N N 0.321 118.802 118.700 -0.364 0.000 2.120 9 N HA -0.130 4.609 4.740 -0.000 0.000 0.188 9 N C 1.979 177.295 175.510 -0.324 0.000 1.024 9 N CA 0.517 53.324 53.050 -0.404 0.000 0.852 9 N CB -0.827 37.296 38.487 -0.607 0.000 1.003 9 N HN 0.231 nan 8.380 nan 0.000 0.424 10 c N 1.335 119.698 118.600 -0.395 0.000 2.446 10 c HA 0.036 4.606 4.570 -0.000 0.000 0.277 10 c C 2.236 176.241 174.090 -0.142 0.000 1.275 10 c CA 0.529 56.684 56.329 -0.290 0.000 1.727 10 c CB -1.462 40.826 42.510 -0.370 0.000 2.010 10 c HN 0.478 nan 8.230 nan 0.000 0.486 11 N N -0.256 118.367 118.700 -0.128 0.000 2.289 11 N HA -0.085 4.654 4.740 -0.000 0.000 0.184 11 N C 1.609 177.086 175.510 -0.055 0.000 1.016 11 N CA 0.704 53.712 53.050 -0.070 0.000 0.872 11 N CB -0.155 38.298 38.487 -0.057 0.000 0.973 11 N HN 0.548 nan 8.380 nan 0.000 0.433 12 R N 0.732 121.187 120.500 -0.076 0.000 2.328 12 R HA 0.011 4.351 4.340 -0.000 0.000 0.200 12 R C 0.557 176.838 176.300 -0.031 0.000 0.983 12 R CA 0.507 56.573 56.100 -0.056 0.000 1.062 12 R CB -0.012 30.241 30.300 -0.078 0.000 0.956 12 R HN 0.301 nan 8.270 nan 0.000 0.479 13 T N -4.056 110.493 114.554 -0.010 0.000 2.883 13 T HA 0.142 4.492 4.350 -0.000 0.000 0.284 13 T C 1.144 175.890 174.700 0.078 0.000 1.041 13 T CA -0.609 61.524 62.100 0.056 0.000 1.007 13 T CB 1.865 70.809 68.868 0.127 0.000 1.220 13 T HN 0.028 nan 8.240 nan 0.000 0.552 14 T N -1.579 113.063 114.554 0.147 0.000 3.148 14 T HA 0.469 4.819 4.350 -0.000 0.000 0.253 14 T C 0.885 175.609 174.700 0.040 0.000 1.134 14 T CA 0.006 62.166 62.100 0.100 0.000 1.051 14 T CB -0.554 68.391 68.868 0.128 0.000 0.959 14 T HN 0.963 nan 8.240 nan 0.000 0.525 15 A N 1.159 124.003 122.820 0.040 0.000 2.271 15 A HA 0.704 5.024 4.320 -0.000 0.000 0.288 15 A C 0.302 177.857 177.584 -0.049 0.000 1.094 15 A CA -0.694 51.283 52.037 -0.100 0.000 0.828 15 A CB 0.729 19.637 19.000 -0.155 0.000 1.091 15 A HN 0.378 nan 8.150 nan 0.000 0.493 16 S N -0.326 115.343 115.700 -0.052 0.000 2.578 16 S HA 0.478 4.948 4.470 -0.000 0.000 0.283 16 S C -0.499 174.115 174.600 0.022 0.000 1.195 16 S CA -0.422 57.776 58.200 -0.002 0.000 1.050 16 S CB 1.145 64.357 63.200 0.020 0.000 1.012 16 S HN 0.660 nan 8.310 nan 0.000 0.511 17 L N 4.104 125.347 121.223 0.033 0.000 2.265 17 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 17 L C -1.119 175.800 176.870 0.082 0.000 1.058 17 L CA -0.093 54.787 54.840 0.066 0.000 0.809 17 L CB 0.589 42.682 42.059 0.057 0.000 1.179 17 L HN 0.417 nan 8.230 nan 0.000 0.429 18 V N 5.120 125.084 119.914 0.083 0.000 2.384 18 V HA 0.484 4.604 4.120 -0.000 0.000 0.287 18 V C -0.045 176.060 176.094 0.017 0.000 1.020 18 V CA -0.719 61.616 62.300 0.058 0.000 0.850 18 V CB 1.248 33.095 31.823 0.040 0.000 0.987 18 V HN 0.752 nan 8.190 nan 0.000 0.436 19 E N 2.469 122.683 120.200 0.023 0.000 2.212 19 E HA 0.562 4.912 4.350 -0.000 0.000 0.270 19 E C 0.820 177.404 176.600 -0.026 0.000 0.956 19 E CA -0.341 56.058 56.400 -0.003 0.000 0.825 19 E CB 1.763 31.476 29.700 0.022 0.000 1.167 19 E HN 1.019 nan 8.360 nan 0.000 0.400 20 G N 1.224 109.991 108.800 -0.053 0.000 2.395 20 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.300 20 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.300 20 G C 0.083 174.954 174.900 -0.048 0.000 0.998 20 G CA 0.168 45.237 45.100 -0.051 0.000 1.046 20 G HN 0.242 nan 8.290 nan 0.000 0.513 21 V N -0.180 119.683 119.914 -0.085 0.000 2.583 21 V HA 0.465 4.585 4.120 -0.000 0.000 0.287 21 V C 0.539 176.595 176.094 -0.064 0.000 1.051 21 V CA -0.315 61.939 62.300 -0.076 0.000 1.010 21 V CB 1.815 33.528 31.823 -0.185 0.000 0.988 21 V HN 0.527 nan 8.190 nan 0.000 0.478 22 E N 4.712 124.902 120.200 -0.016 0.000 2.063 22 E HA 0.408 4.758 4.350 -0.000 0.000 0.265 22 E C -0.904 175.706 176.600 0.018 0.000 0.919 22 E CA -0.234 56.161 56.400 -0.007 0.000 0.756 22 E CB 0.507 30.211 29.700 0.006 0.000 1.120 22 E HN 0.590 nan 8.360 nan 0.000 0.414 23 L N 3.954 125.177 121.223 -0.000 0.000 2.349 23 L HA 0.346 4.685 4.340 -0.000 0.000 0.275 23 L C 1.034 177.929 176.870 0.042 0.000 1.115 23 L CA 0.045 54.906 54.840 0.035 0.000 0.820 23 L CB 1.151 43.212 42.059 0.002 0.000 1.135 23 L HN 0.763 nan 8.230 nan 0.000 0.445 24 T N -1.967 112.630 114.554 0.073 0.000 3.087 24 T HA 0.265 4.614 4.350 -0.000 0.000 0.283 24 T C 0.295 175.047 174.700 0.085 0.000 0.956 24 T CA -0.350 61.788 62.100 0.063 0.000 0.894 24 T CB 0.312 69.212 68.868 0.054 0.000 1.160 24 T HN 0.450 nan 8.240 nan 0.000 0.532 25 K N 0.713 121.186 120.400 0.122 0.000 2.501 25 K HA 0.512 4.832 4.320 -0.000 0.000 0.252 25 K C -2.360 174.385 176.600 0.242 0.000 0.934 25 K CA -0.825 55.551 56.287 0.149 0.000 0.797 25 K CB 2.545 35.115 32.500 0.116 0.000 1.270 25 K HN 0.106 nan 8.250 nan 0.000 0.431 26 Y N 3.593 123.936 120.300 0.071 0.000 2.331 26 Y HA 0.500 5.050 4.550 -0.000 0.000 0.334 26 Y C -1.155 174.800 175.900 0.091 0.000 0.960 26 Y CA -1.268 56.881 58.100 0.082 0.000 1.130 26 Y CB 0.849 39.343 38.460 0.056 0.000 1.164 26 Y HN 0.475 nan 8.280 nan 0.000 0.458 27 I N 4.502 125.021 120.570 -0.084 0.000 2.474 27 I HA 0.425 4.595 4.170 -0.000 0.000 0.294 27 I C -0.434 175.551 176.117 -0.219 0.000 1.005 27 I CA -0.835 60.414 61.300 -0.084 0.000 1.113 27 I CB 2.019 40.092 38.000 0.122 0.000 1.289 27 I HN 0.515 nan 8.210 nan 0.000 0.436 28 S N 4.484 120.081 115.700 -0.170 0.000 2.561 28 S HA 0.439 4.909 4.470 -0.000 0.000 0.303 28 S C -1.411 173.178 174.600 -0.019 0.000 1.110 28 S CA -0.518 57.598 58.200 -0.139 0.000 1.034 28 S CB 1.023 64.117 63.200 -0.176 0.000 1.010 28 S HN 0.637 nan 8.310 nan 0.000 0.482 29 D N 3.547 123.969 120.400 0.038 0.000 2.863 29 D HA 0.355 4.995 4.640 -0.000 0.000 0.245 29 D C 0.422 176.753 176.300 0.053 0.000 1.211 29 D CA -0.493 53.547 54.000 0.066 0.000 0.888 29 D CB 1.475 42.368 40.800 0.154 0.000 1.483 29 D HN 0.626 nan 8.370 nan 0.000 0.533 30 I N -0.133 120.456 120.570 0.031 0.000 4.081 30 I HA 0.368 4.538 4.170 -0.000 0.000 0.333 30 I C 0.062 176.194 176.117 0.026 0.000 1.413 30 I CA -0.580 60.735 61.300 0.025 0.000 1.110 30 I CB 0.141 38.149 38.000 0.014 0.000 1.082 30 I HN -0.048 nan 8.210 nan 0.000 0.402 31 N N 3.228 121.945 118.700 0.028 0.000 2.454 31 N HA -0.026 4.714 4.740 -0.000 0.000 0.260 31 N C 0.721 176.247 175.510 0.027 0.000 1.218 31 N CA 0.482 53.545 53.050 0.021 0.000 0.904 31 N CB 0.548 39.044 38.487 0.015 0.000 1.065 31 N HN 0.417 nan 8.380 nan 0.000 0.462 32 N N 2.185 120.897 118.700 0.020 0.000 2.242 32 N HA -0.231 4.509 4.740 -0.000 0.000 0.193 32 N C 0.642 176.168 175.510 0.026 0.000 1.000 32 N CA 1.068 54.130 53.050 0.021 0.000 0.885 32 N CB 0.217 38.713 38.487 0.015 0.000 0.988 32 N HN 0.516 nan 8.380 nan 0.000 0.444 33 N N -0.660 118.055 118.700 0.025 0.000 2.278 33 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 33 N C 0.955 176.492 175.510 0.046 0.000 1.023 33 N CA 1.318 54.383 53.050 0.026 0.000 0.862 33 N CB -0.261 38.233 38.487 0.012 0.000 1.003 33 N HN 0.239 nan 8.380 nan 0.000 0.431 34 T N -1.077 113.509 114.554 0.054 0.000 3.260 34 T HA 0.154 4.504 4.350 -0.000 0.000 0.254 34 T C -0.223 174.587 174.700 0.183 0.000 0.951 34 T CA -0.558 61.605 62.100 0.105 0.000 0.918 34 T CB -0.542 68.338 68.868 0.020 0.000 1.098 34 T HN -0.086 nan 8.240 nan 0.000 0.563 35 D N 1.250 121.723 120.400 0.121 0.000 2.356 35 D HA 0.472 5.112 4.640 -0.000 0.000 0.272 35 D C 0.675 177.021 176.300 0.076 0.000 1.337 35 D CA 1.113 55.167 54.000 0.090 0.000 0.970 35 D CB -0.500 40.330 40.800 0.050 0.000 1.092 35 D HN 0.679 nan 8.370 nan 0.000 0.516 36 G N 2.453 111.285 108.800 0.053 0.000 2.313 36 G HA2 0.300 4.259 3.960 -0.000 0.000 0.296 36 G HA3 0.300 4.259 3.960 -0.000 0.000 0.296 36 G C -1.427 173.282 174.900 -0.318 0.000 1.356 36 G CA -0.928 44.071 45.100 -0.168 0.000 0.833 36 G HN 0.216 nan 8.290 nan 0.000 0.552 37 M N 0.167 119.478 119.600 -0.482 0.000 2.300 37 M HA 0.645 5.125 4.480 -0.000 0.000 0.348 37 M C -1.207 174.744 176.300 -0.581 0.000 1.151 37 M CA -0.571 54.510 55.300 -0.365 0.000 1.046 37 M CB 1.041 33.551 32.600 -0.149 0.000 1.647 37 M HN 0.583 nan 8.290 nan 0.000 0.451 38 Y N 0.280 120.605 120.300 0.041 0.000 2.615 38 Y HA 0.755 5.305 4.550 -0.000 0.000 0.341 38 Y C -0.102 175.923 175.900 0.209 0.000 1.089 38 Y CA -1.204 56.971 58.100 0.125 0.000 1.049 38 Y CB 1.720 40.225 38.460 0.074 0.000 1.296 38 Y HN 0.504 nan 8.280 nan 0.000 0.470 39 V N -0.976 119.197 119.914 0.432 0.000 2.925 39 V HA 0.922 5.042 4.120 -0.000 0.000 0.311 39 V C -1.374 174.945 176.094 0.376 0.000 1.104 39 V CA -1.003 61.525 62.300 0.379 0.000 0.954 39 V CB 1.522 33.523 31.823 0.296 0.000 1.022 39 V HN 0.510 nan 8.190 nan 0.000 0.427 40 V N 2.595 122.681 119.914 0.287 0.000 2.588 40 V HA 0.686 4.805 4.120 -0.000 0.000 0.304 40 V C 0.478 176.716 176.094 0.240 0.000 1.042 40 V CA 0.033 62.481 62.300 0.248 0.000 0.877 40 V CB 1.929 33.835 31.823 0.140 0.000 0.996 40 V HN 1.278 nan 8.190 nan 0.000 0.425 41 S N 2.340 118.221 115.700 0.303 0.000 2.645 41 S HA 0.220 4.690 4.470 -0.000 0.000 0.266 41 S C 1.394 176.078 174.600 0.139 0.000 1.258 41 S CA 0.114 58.456 58.200 0.237 0.000 0.990 41 S CB 1.297 64.703 63.200 0.344 0.000 0.967 41 S HN 1.090 nan 8.310 nan 0.000 0.556 42 S N -0.333 115.427 115.700 0.099 0.000 2.469 42 S HA -0.113 4.357 4.470 -0.000 0.000 0.238 42 S C 1.500 176.135 174.600 0.059 0.000 0.998 42 S CA 1.092 59.331 58.200 0.066 0.000 0.957 42 S CB -1.359 61.870 63.200 0.048 0.000 0.764 42 S HN 1.033 nan 8.310 nan 0.000 0.514 43 T N -3.381 111.219 114.554 0.075 0.000 3.086 43 T HA 0.543 4.893 4.350 -0.000 0.000 0.250 43 T C 1.457 176.179 174.700 0.036 0.000 1.074 43 T CA 0.481 62.613 62.100 0.054 0.000 0.988 43 T CB 0.048 68.953 68.868 0.063 0.000 0.988 43 T HN 1.117 nan 8.240 nan 0.000 0.530 44 G N 0.486 109.312 108.800 0.044 0.000 2.159 44 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.227 44 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.227 44 G C 0.395 175.269 174.900 -0.043 0.000 0.986 44 G CA -0.346 44.757 45.100 0.005 0.000 0.651 44 G HN 0.993 nan 8.290 nan 0.000 0.523 45 G N -0.664 108.121 108.800 -0.026 0.000 2.442 45 G HA2 0.596 4.556 3.960 -0.000 0.000 0.249 45 G HA3 0.596 4.556 3.960 -0.000 0.000 0.249 45 G C -0.242 174.475 174.900 -0.304 0.000 1.263 45 G CA 0.322 45.250 45.100 -0.286 0.000 0.846 45 G HN 1.029 nan 8.290 nan 0.000 0.555 46 V N 3.027 122.591 119.914 -0.585 0.000 2.531 46 V HA 0.546 4.666 4.120 -0.000 0.000 0.301 46 V C -0.697 175.191 176.094 -0.342 0.000 1.034 46 V CA -0.809 61.347 62.300 -0.241 0.000 0.865 46 V CB 1.668 33.396 31.823 -0.158 0.000 0.995 46 V HN 0.767 nan 8.190 nan 0.000 0.424 47 W N 3.125 124.501 121.300 0.128 0.000 2.936 47 W HA 0.603 5.263 4.660 -0.000 0.000 0.338 47 W C -0.138 176.497 176.519 0.193 0.000 1.121 47 W CA -0.913 56.505 57.345 0.121 0.000 1.209 47 W CB 2.541 32.041 29.460 0.068 0.000 1.420 47 W HN 0.437 nan 8.180 nan 0.000 0.516 48 R N 2.110 122.820 120.500 0.350 0.000 2.368 48 R HA 0.549 4.889 4.340 -0.000 0.000 0.302 48 R C -0.445 175.901 176.300 0.076 0.000 1.002 48 R CA -0.362 55.801 56.100 0.105 0.000 0.929 48 R CB 0.859 31.197 30.300 0.063 0.000 1.073 48 R HN 0.489 nan 8.270 nan 0.000 0.464 49 I N 2.595 123.152 120.570 -0.022 0.000 2.472 49 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 49 I C 0.223 176.354 176.117 0.023 0.000 1.016 49 I CA -0.342 60.982 61.300 0.040 0.000 1.348 49 I CB 1.920 39.953 38.000 0.056 0.000 1.417 49 I HN 0.648 nan 8.210 nan 0.000 0.521 50 S N 5.131 120.878 115.700 0.078 0.000 2.610 50 S HA 0.520 4.990 4.470 -0.000 0.000 0.273 50 S C -0.219 174.409 174.600 0.047 0.000 1.274 50 S CA -0.762 57.488 58.200 0.084 0.000 1.023 50 S CB 1.128 64.421 63.200 0.155 0.000 0.962 50 S HN 0.627 nan 8.310 nan 0.000 0.523 51 R N -0.336 120.186 120.500 0.036 0.000 2.750 51 R HA 0.853 5.193 4.340 -0.000 0.000 0.281 51 R C -1.417 174.895 176.300 0.019 0.000 0.972 51 R CA -1.067 55.046 56.100 0.021 0.000 0.912 51 R CB 1.569 31.874 30.300 0.008 0.000 1.187 51 R HN 0.583 nan 8.270 nan 0.000 0.464 52 A N 2.098 124.925 122.820 0.013 0.000 2.427 52 A HA 0.307 4.627 4.320 -0.000 0.000 0.298 52 A C -0.111 177.480 177.584 0.013 0.000 1.036 52 A CA -0.924 51.116 52.037 0.005 0.000 0.701 52 A CB 1.997 20.991 19.000 -0.011 0.000 1.250 52 A HN 0.980 nan 8.150 nan 0.000 0.412 53 K N 1.037 121.446 120.400 0.015 0.000 2.103 53 K HA -0.034 4.285 4.320 -0.000 0.000 0.204 53 K C -0.171 176.449 176.600 0.035 0.000 1.052 53 K CA 1.179 57.480 56.287 0.023 0.000 0.945 53 K CB 0.089 32.600 32.500 0.019 0.000 0.722 53 K HN 0.825 nan 8.250 nan 0.000 0.443 54 D N -0.836 119.583 120.400 0.031 0.000 2.326 54 D HA 0.012 4.652 4.640 -0.000 0.000 0.251 54 D C -0.905 175.436 176.300 0.067 0.000 1.023 54 D CA -0.427 53.607 54.000 0.056 0.000 0.966 54 D CB 0.803 41.629 40.800 0.044 0.000 1.156 54 D HN 0.003 nan 8.370 nan 0.000 0.494 55 Y N 2.079 122.378 120.300 -0.003 0.000 2.346 55 Y HA 0.189 4.739 4.550 -0.000 0.000 0.330 55 Y C -1.233 174.664 175.900 -0.006 0.000 1.178 55 Y CA -1.166 56.933 58.100 -0.003 0.000 1.331 55 Y CB 0.985 39.444 38.460 -0.001 0.000 1.253 55 Y HN 0.174 nan 8.280 nan 0.000 0.529 56 P HA 0.065 nan 4.420 nan 0.000 0.261 56 P C 0.180 177.247 177.300 -0.389 0.000 1.268 56 P CA 0.477 62.950 63.100 -1.045 0.000 0.833 56 P CB 0.562 31.634 31.700 -1.046 0.000 1.231 57 D N 1.370 121.641 120.400 -0.215 0.000 2.264 57 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 57 D C 1.592 177.859 176.300 -0.056 0.000 0.966 57 D CA 0.922 54.853 54.000 -0.115 0.000 0.864 57 D CB -0.313 40.433 40.800 -0.089 0.000 0.933 57 D HN 0.344 nan 8.370 nan 0.000 0.499 58 N N 0.338 119.021 118.700 -0.027 0.000 2.244 58 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 58 N C 1.726 177.254 175.510 0.029 0.000 1.016 58 N CA 0.661 53.723 53.050 0.020 0.000 0.866 58 N CB -0.782 37.738 38.487 0.054 0.000 0.980 58 N HN 0.073 nan 8.380 nan 0.000 0.430 59 V N 0.546 120.474 119.914 0.022 0.000 2.307 59 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 59 V C 2.363 178.465 176.094 0.014 0.000 1.045 59 V CA 1.668 63.990 62.300 0.037 0.000 1.024 59 V CB -0.522 31.326 31.823 0.041 0.000 0.651 59 V HN 0.172 nan 8.190 nan 0.000 0.449 60 M N 0.675 120.267 119.600 -0.013 0.000 2.099 60 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 60 M C 2.370 178.680 176.300 0.017 0.000 1.067 60 M CA 2.430 57.730 55.300 -0.001 0.000 1.124 60 M CB -1.003 31.587 32.600 -0.017 0.000 1.353 60 M HN 0.619 nan 8.290 nan 0.000 0.410 61 T N -2.257 112.307 114.554 0.016 0.000 2.867 61 T HA -0.001 4.349 4.350 -0.000 0.000 0.268 61 T C 1.933 176.654 174.700 0.036 0.000 1.057 61 T CA 1.167 63.285 62.100 0.030 0.000 1.136 61 T CB -0.807 68.078 68.868 0.028 0.000 0.874 61 T HN 0.314 nan 8.240 nan 0.000 0.466 62 A N 2.092 124.932 122.820 0.033 0.000 1.902 62 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 62 A C 2.434 180.038 177.584 0.032 0.000 1.181 62 A CA 1.360 53.420 52.037 0.038 0.000 0.623 62 A CB -0.492 18.531 19.000 0.039 0.000 0.818 62 A HN 0.450 nan 8.150 nan 0.000 0.443 63 E N -0.432 119.783 120.200 0.026 0.000 2.204 63 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 63 E C 1.949 178.554 176.600 0.009 0.000 0.989 63 E CA 0.861 57.271 56.400 0.016 0.000 0.824 63 E CB -0.390 29.321 29.700 0.017 0.000 0.756 63 E HN 0.718 nan 8.360 nan 0.000 0.477 64 M N -0.033 119.579 119.600 0.020 0.000 2.175 64 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 64 M C 2.240 178.544 176.300 0.007 0.000 1.063 64 M CA 1.266 56.576 55.300 0.017 0.000 1.119 64 M CB -0.083 32.542 32.600 0.041 0.000 1.377 64 M HN -0.028 nan 8.290 nan 0.000 0.415 65 R N 0.119 120.641 120.500 0.036 0.000 2.092 65 R HA -0.096 4.243 4.340 -0.000 0.000 0.231 65 R C 2.105 178.384 176.300 -0.035 0.000 1.119 65 R CA 1.110 57.248 56.100 0.064 0.000 0.970 65 R CB -0.221 30.161 30.300 0.138 0.000 0.864 65 R HN 0.382 nan 8.270 nan 0.000 0.440 66 K N 0.571 120.957 120.400 -0.023 0.000 2.057 66 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 66 K C 2.092 178.635 176.600 -0.095 0.000 1.049 66 K CA 1.230 57.487 56.287 -0.049 0.000 0.931 66 K CB -0.125 32.363 32.500 -0.021 0.000 0.714 66 K HN 0.152 nan 8.250 nan 0.000 0.440 67 I N 1.068 121.588 120.570 -0.083 0.000 2.226 67 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 67 I C 2.538 178.563 176.117 -0.154 0.000 1.100 67 I CA 1.041 62.281 61.300 -0.100 0.000 1.374 67 I CB -0.372 37.582 38.000 -0.076 0.000 1.057 67 I HN 0.142 nan 8.210 nan 0.000 0.413 68 A N 0.439 123.142 122.820 -0.195 0.000 1.877 68 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 68 A C 2.286 179.589 177.584 -0.469 0.000 1.186 68 A CA 1.962 53.825 52.037 -0.291 0.000 0.620 68 A CB -0.598 18.238 19.000 -0.274 0.000 0.822 68 A HN 0.389 nan 8.150 nan 0.000 0.443 69 M N 0.455 119.704 119.600 -0.586 0.000 2.080 69 M HA -0.055 4.424 4.480 -0.000 0.000 0.260 69 M C 2.149 178.308 176.300 -0.235 0.000 1.068 69 M CA 2.002 57.004 55.300 -0.498 0.000 1.109 69 M CB -0.715 31.700 32.600 -0.308 0.000 1.342 69 M HN 0.355 nan 8.290 nan 0.000 0.405 70 A N -0.241 122.477 122.820 -0.170 0.000 1.940 70 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 70 A C 2.380 179.904 177.584 -0.100 0.000 1.176 70 A CA 2.196 54.169 52.037 -0.107 0.000 0.631 70 A CB -1.471 17.477 19.000 -0.086 0.000 0.814 70 A HN 0.690 nan 8.150 nan 0.000 0.446 71 A N -0.592 122.156 122.820 -0.121 0.000 1.873 71 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 71 A C 2.226 179.763 177.584 -0.078 0.000 1.186 71 A CA 1.734 53.712 52.037 -0.098 0.000 0.616 71 A CB -0.957 17.976 19.000 -0.112 0.000 0.823 71 A HN 0.401 nan 8.150 nan 0.000 0.442 72 V N 0.132 119.990 119.914 -0.093 0.000 2.343 72 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 72 V C 2.570 178.648 176.094 -0.027 0.000 1.051 72 V CA 1.951 64.224 62.300 -0.046 0.000 1.036 72 V CB -0.800 31.000 31.823 -0.038 0.000 0.654 72 V HN 0.544 nan 8.190 nan 0.000 0.451 73 L N 0.633 121.831 121.223 -0.041 0.000 2.005 73 L HA -0.139 4.200 4.340 -0.000 0.000 0.207 73 L C 2.674 179.532 176.870 -0.020 0.000 1.072 73 L CA 2.056 56.883 54.840 -0.022 0.000 0.744 73 L CB -0.589 41.454 42.059 -0.027 0.000 0.895 73 L HN 0.560 nan 8.230 nan 0.000 0.433 74 S N -1.173 114.508 115.700 -0.031 0.000 2.446 74 S HA 0.085 4.555 4.470 -0.000 0.000 0.225 74 S C 1.579 176.164 174.600 -0.024 0.000 1.016 74 S CA 0.530 58.714 58.200 -0.027 0.000 0.943 74 S CB 0.476 63.656 63.200 -0.033 0.000 0.786 74 S HN 0.556 nan 8.310 nan 0.000 0.508 75 G N 1.015 109.798 108.800 -0.028 0.000 2.157 75 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 75 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 75 G C 0.002 174.882 174.900 -0.032 0.000 0.979 75 G CA 0.215 45.301 45.100 -0.024 0.000 0.650 75 G HN 0.508 nan 8.290 nan 0.000 0.529 76 M N 0.801 120.375 119.600 -0.043 0.000 2.238 76 M HA 0.365 4.845 4.480 -0.000 0.000 0.347 76 M C 1.245 177.507 176.300 -0.064 0.000 1.173 76 M CA 0.093 55.362 55.300 -0.051 0.000 1.147 76 M CB 0.529 33.095 32.600 -0.056 0.000 1.547 76 M HN 0.213 nan 8.290 nan 0.000 0.455 77 R N 1.013 121.473 120.500 -0.067 0.000 2.577 77 R HA 0.633 4.973 4.340 -0.000 0.000 0.269 77 R C -0.637 175.593 176.300 -0.117 0.000 1.084 77 R CA -0.720 55.331 56.100 -0.083 0.000 1.163 77 R CB 0.687 30.945 30.300 -0.070 0.000 1.100 77 R HN 0.610 nan 8.270 nan 0.000 0.547 78 V N -1.483 118.344 119.914 -0.146 0.000 3.040 78 V HA 0.550 4.670 4.120 -0.000 0.000 0.312 78 V C -1.025 174.930 176.094 -0.231 0.000 1.115 78 V CA -1.211 60.969 62.300 -0.201 0.000 0.998 78 V CB 2.379 34.077 31.823 -0.208 0.000 1.042 78 V HN 0.635 nan 8.190 nan 0.000 0.433 79 N N 3.040 121.549 118.700 -0.318 0.000 2.354 79 N HA 0.727 5.467 4.740 -0.000 0.000 0.287 79 N C -0.994 174.356 175.510 -0.268 0.000 1.016 79 N CA -0.349 52.526 53.050 -0.293 0.000 0.871 79 N CB 2.004 40.239 38.487 -0.421 0.000 1.299 79 N HN 0.779 nan 8.380 nan 0.000 0.482 80 M N 0.286 119.838 119.600 -0.079 0.000 2.662 80 M HA 0.423 4.903 4.480 -0.000 0.000 0.310 80 M C -0.557 175.863 176.300 0.201 0.000 1.204 80 M CA -0.805 54.508 55.300 0.022 0.000 0.891 80 M CB 2.552 34.969 32.600 -0.304 0.000 1.732 80 M HN 0.400 nan 8.290 nan 0.000 0.467 81 c N 2.554 121.276 118.600 0.203 0.000 2.301 81 c HA 0.840 5.410 4.570 -0.000 0.000 0.313 81 c C -0.195 173.906 174.090 0.018 0.000 1.121 81 c CA -0.325 56.046 56.329 0.070 0.000 1.507 81 c CB -1.065 41.418 42.510 -0.045 0.000 1.975 81 c HN 0.820 nan 8.230 nan 0.000 0.425 82 A N 4.160 126.964 122.820 -0.026 0.000 2.317 82 A HA 0.723 5.043 4.320 -0.000 0.000 0.327 82 A C 0.017 177.427 177.584 -0.290 0.000 1.178 82 A CA -0.190 51.791 52.037 -0.092 0.000 0.817 82 A CB 1.095 20.218 19.000 0.204 0.000 1.189 82 A HN 1.003 nan 8.150 nan 0.000 0.489 83 S N 3.446 118.746 115.700 -0.666 0.000 2.465 83 S HA 0.425 4.895 4.470 -0.000 0.000 0.279 83 S C -1.430 172.952 174.600 -0.363 0.000 1.201 83 S CA -1.296 56.431 58.200 -0.788 0.000 1.053 83 S CB 0.702 62.956 63.200 -1.577 0.000 0.953 83 S HN 0.536 nan 8.310 nan 0.000 0.488 84 P HA 0.117 nan 4.420 nan 0.000 0.245 84 P C 1.150 178.390 177.300 -0.100 0.000 1.212 84 P CA 0.317 63.343 63.100 -0.124 0.000 0.774 84 P CB -0.037 31.612 31.700 -0.085 0.000 0.999 85 A N 0.177 122.929 122.820 -0.113 0.000 1.948 85 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 85 A C 1.409 178.976 177.584 -0.027 0.000 1.177 85 A CA 1.402 53.411 52.037 -0.046 0.000 0.636 85 A CB -0.833 18.164 19.000 -0.006 0.000 0.815 85 A HN 0.288 nan 8.150 nan 0.000 0.449 86 S N -1.511 114.166 115.700 -0.039 0.000 2.648 86 S HA 0.639 5.109 4.470 -0.000 0.000 0.305 86 S C -0.454 174.126 174.600 -0.034 0.000 1.094 86 S CA -0.533 57.659 58.200 -0.013 0.000 0.983 86 S CB 1.855 65.066 63.200 0.019 0.000 1.101 86 S HN 0.202 nan 8.310 nan 0.000 0.514 87 S N 2.845 118.530 115.700 -0.025 0.000 2.707 87 S HA 0.525 4.995 4.470 -0.000 0.000 0.303 87 S C -2.261 172.324 174.600 -0.025 0.000 1.132 87 S CA -1.002 57.167 58.200 -0.051 0.000 1.046 87 S CB 0.949 64.110 63.200 -0.064 0.000 1.004 87 S HN 0.642 nan 8.310 nan 0.000 0.483 88 P HA 0.189 nan 4.420 nan 0.000 0.272 88 P C -0.651 176.625 177.300 -0.040 0.000 1.230 88 P CA -0.487 62.571 63.100 -0.070 0.000 0.788 88 P CB 0.403 32.080 31.700 -0.037 0.000 0.949 89 N N -0.449 118.176 118.700 -0.125 0.000 2.458 89 N HA 0.160 4.900 4.740 -0.000 0.000 0.258 89 N C -0.107 175.459 175.510 0.093 0.000 1.219 89 N CA -0.670 52.353 53.050 -0.046 0.000 0.902 89 N CB 0.514 38.975 38.487 -0.044 0.000 1.076 89 N HN 0.166 nan 8.380 nan 0.000 0.455 90 V N 3.279 123.191 119.914 -0.003 0.000 2.649 90 V HA 0.209 4.329 4.120 -0.000 0.000 0.292 90 V C 0.609 176.684 176.094 -0.033 0.000 1.055 90 V CA -0.447 61.866 62.300 0.021 0.000 1.023 90 V CB 1.000 32.831 31.823 0.013 0.000 0.992 90 V HN 0.516 nan 8.190 nan 0.000 0.480 91 I N 3.439 124.069 120.570 0.099 0.000 2.325 91 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 91 I C 0.106 176.383 176.117 0.266 0.000 1.019 91 I CA 0.020 61.380 61.300 0.100 0.000 1.302 91 I CB 1.110 39.161 38.000 0.085 0.000 1.401 91 I HN 0.735 nan 8.210 nan 0.000 0.485 92 W N 5.056 126.382 121.300 0.043 0.000 2.907 92 W HA 0.446 5.106 4.660 -0.000 0.000 0.271 92 W C 0.574 177.103 176.519 0.018 0.000 1.253 92 W CA -0.409 56.947 57.345 0.018 0.000 1.501 92 W CB 0.165 29.623 29.460 -0.003 0.000 1.047 92 W HN 0.448 nan 8.180 nan 0.000 0.610 93 A N 0.377 123.356 122.820 0.266 0.000 2.589 93 A HA 0.675 4.995 4.320 -0.000 0.000 0.296 93 A C -1.732 176.050 177.584 0.329 0.000 1.062 93 A CA -0.490 51.699 52.037 0.253 0.000 0.686 93 A CB 1.441 20.537 19.000 0.160 0.000 1.282 93 A HN 0.037 nan 8.150 nan 0.000 0.404 94 I N 0.510 121.247 120.570 0.279 0.000 2.692 94 I HA 0.574 4.744 4.170 -0.000 0.000 0.293 94 I C -1.019 175.037 176.117 -0.101 0.000 1.200 94 I CA -0.225 61.113 61.300 0.063 0.000 1.036 94 I CB 1.948 39.938 38.000 -0.016 0.000 1.258 94 I HN 0.842 nan 8.210 nan 0.000 0.421 95 E N 7.161 127.090 120.200 -0.452 0.000 2.191 95 E HA 0.335 4.685 4.350 -0.000 0.000 0.263 95 E C -1.849 174.563 176.600 -0.313 0.000 0.881 95 E CA -0.853 55.261 56.400 -0.477 0.000 0.757 95 E CB 1.943 31.045 29.700 -0.997 0.000 1.147 95 E HN 0.574 nan 8.360 nan 0.000 0.414 96 L N 4.892 126.004 121.223 -0.185 0.000 2.290 96 L HA 0.282 4.622 4.340 -0.000 0.000 0.284 96 L C -0.674 176.118 176.870 -0.130 0.000 1.078 96 L CA 0.247 55.001 54.840 -0.144 0.000 0.815 96 L CB 0.747 42.746 42.059 -0.100 0.000 1.162 96 L HN 0.566 nan 8.230 nan 0.000 0.435 97 E N 4.522 124.647 120.200 -0.124 0.000 2.212 97 E HA 0.807 5.157 4.350 -0.000 0.000 0.268 97 E C -1.149 175.409 176.600 -0.071 0.000 0.902 97 E CA -1.073 55.269 56.400 -0.097 0.000 0.779 97 E CB 1.625 31.262 29.700 -0.105 0.000 1.172 97 E HN 0.695 nan 8.360 nan 0.000 0.409 98 A N 0.000 122.788 122.820 -0.054 0.000 2.254 98 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 98 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 98 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486