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 2pmz_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEIRILKSES NYLELEIEGE DHTLGNLIAG TLRRISGVSF ASYYQPHPLS DATA SEQUENCE DKIIVKILTD GSITPKDALL KAIENIRGMT SHYIDEIKGL TK 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 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 E N 3.689 123.883 120.200 -0.010 0.000 2.346 2 E HA 0.375 4.724 4.350 -0.000 0.000 0.239 2 E C -0.415 176.178 176.600 -0.011 0.000 0.943 2 E CA -0.567 55.828 56.400 -0.010 0.000 0.751 2 E CB 1.194 30.889 29.700 -0.008 0.000 1.241 2 E HN 0.594 nan 8.360 nan 0.000 0.423 3 I N 1.493 122.055 120.570 -0.012 0.000 2.948 3 I HA 0.056 4.226 4.170 -0.000 0.000 0.290 3 I C 0.800 176.909 176.117 -0.013 0.000 1.226 3 I CA 0.484 61.776 61.300 -0.014 0.000 1.413 3 I CB -0.154 37.838 38.000 -0.014 0.000 1.352 3 I HN 0.386 nan 8.210 nan 0.000 0.597 4 R N 5.292 125.783 120.500 -0.015 0.000 3.009 4 R HA 0.241 4.581 4.340 -0.000 0.000 0.278 4 R C -0.625 175.664 176.300 -0.017 0.000 1.515 4 R CA -0.509 55.583 56.100 -0.014 0.000 1.055 4 R CB 0.827 31.120 30.300 -0.012 0.000 1.345 4 R HN 0.661 nan 8.270 nan 0.000 0.421 5 I N 5.978 126.536 120.570 -0.019 0.000 2.821 5 I HA -0.103 4.067 4.170 -0.000 0.000 0.294 5 I C -0.187 175.918 176.117 -0.021 0.000 1.210 5 I CA 0.954 62.239 61.300 -0.025 0.000 1.430 5 I CB 0.493 38.479 38.000 -0.023 0.000 1.356 5 I HN 0.868 nan 8.210 nan 0.000 0.563 6 L N 7.255 128.462 121.223 -0.027 0.000 2.228 6 L HA 0.204 4.543 4.340 -0.000 0.000 0.196 6 L C 0.935 177.798 176.870 -0.011 0.000 1.162 6 L CA 0.429 55.260 54.840 -0.015 0.000 0.801 6 L CB -0.137 41.915 42.059 -0.011 0.000 0.983 6 L HN 0.627 nan 8.230 nan 0.000 0.471 7 K N -0.256 120.131 120.400 -0.022 0.000 2.378 7 K HA 0.437 4.757 4.320 -0.000 0.000 0.252 7 K C -1.327 175.254 176.600 -0.032 0.000 0.931 7 K CA -0.260 56.027 56.287 0.000 0.000 0.794 7 K CB 2.156 34.686 32.500 0.049 0.000 1.181 7 K HN 0.053 nan 8.250 nan 0.000 0.425 8 S N 2.592 118.296 115.700 0.007 0.000 2.564 8 S HA 0.484 4.954 4.470 -0.000 0.000 0.274 8 S C -1.829 172.810 174.600 0.064 0.000 1.124 8 S CA -0.488 57.718 58.200 0.010 0.000 0.869 8 S CB 1.621 64.814 63.200 -0.012 0.000 1.105 8 S HN 0.731 nan 8.310 nan 0.000 0.472 9 E N 1.532 121.789 120.200 0.095 0.000 2.675 9 E HA 0.385 4.735 4.350 -0.000 0.000 0.388 9 E C -0.099 176.549 176.600 0.081 0.000 1.064 9 E CA 0.611 57.061 56.400 0.083 0.000 0.749 9 E CB 0.245 29.998 29.700 0.089 0.000 1.534 9 E HN 0.651 nan 8.360 nan 0.000 0.388 10 S N 3.025 118.760 115.700 0.059 0.000 2.260 10 S HA -0.308 4.162 4.470 -0.000 0.000 0.243 10 S C 0.613 175.250 174.600 0.063 0.000 1.065 10 S CA 2.180 60.410 58.200 0.050 0.000 2.199 10 S CB -1.157 62.066 63.200 0.038 0.000 1.307 10 S HN 0.467 nan 8.310 nan 0.000 0.497 11 N N 0.459 119.211 118.700 0.087 0.000 2.401 11 N HA 0.525 5.265 4.740 -0.000 0.000 0.264 11 N C -0.787 174.842 175.510 0.199 0.000 1.238 11 N CA 0.124 53.235 53.050 0.103 0.000 0.889 11 N CB 1.055 39.582 38.487 0.067 0.000 1.196 11 N HN 0.575 nan 8.380 nan 0.000 0.511 12 Y N -0.109 120.200 120.300 0.014 0.000 2.620 12 Y HA 0.578 5.127 4.550 -0.000 0.000 0.331 12 Y C -2.211 173.702 175.900 0.023 0.000 1.173 12 Y CA -1.525 56.586 58.100 0.018 0.000 1.076 12 Y CB 1.006 39.465 38.460 -0.002 0.000 1.336 12 Y HN -0.098 nan 8.280 nan 0.000 0.459 13 L N 4.052 124.955 121.223 -0.532 0.000 2.580 13 L HA 0.488 4.828 4.340 -0.000 0.000 0.266 13 L C -1.691 174.857 176.870 -0.537 0.000 0.955 13 L CA -0.375 54.209 54.840 -0.427 0.000 0.886 13 L CB 1.903 43.862 42.059 -0.166 0.000 1.263 13 L HN 0.679 nan 8.230 nan 0.000 0.406 14 E N 3.637 123.582 120.200 -0.424 0.000 2.014 14 E HA 0.511 4.861 4.350 -0.000 0.000 0.275 14 E C -1.494 175.040 176.600 -0.111 0.000 0.997 14 E CA -0.190 56.063 56.400 -0.245 0.000 0.804 14 E CB 0.800 30.417 29.700 -0.139 0.000 1.090 14 E HN 0.532 nan 8.360 nan 0.000 0.401 15 L N 3.741 124.923 121.223 -0.069 0.000 2.322 15 L HA 0.408 4.747 4.340 -0.000 0.000 0.281 15 L C -0.713 176.148 176.870 -0.014 0.000 1.014 15 L CA -0.296 54.522 54.840 -0.037 0.000 0.815 15 L CB 1.716 43.756 42.059 -0.032 0.000 1.247 15 L HN 0.495 nan 8.230 nan 0.000 0.421 16 E N 6.167 126.356 120.200 -0.019 0.000 2.070 16 E HA 0.271 4.621 4.350 -0.000 0.000 0.261 16 E C -1.079 175.509 176.600 -0.021 0.000 0.926 16 E CA -0.477 55.910 56.400 -0.023 0.000 0.760 16 E CB 0.471 30.155 29.700 -0.026 0.000 1.133 16 E HN 0.621 nan 8.360 nan 0.000 0.420 17 I N 3.582 124.142 120.570 -0.018 0.000 2.396 17 I HA 0.117 4.286 4.170 -0.000 0.000 0.289 17 I C 0.594 176.699 176.117 -0.020 0.000 1.056 17 I CA -0.058 61.232 61.300 -0.017 0.000 1.365 17 I CB 0.841 38.832 38.000 -0.015 0.000 1.407 17 I HN 0.442 nan 8.210 nan 0.000 0.509 18 E N 5.588 125.778 120.200 -0.017 0.000 2.081 18 E HA 0.420 4.770 4.350 -0.000 0.000 0.276 18 E C 0.654 177.247 176.600 -0.012 0.000 0.950 18 E CA -0.040 56.350 56.400 -0.016 0.000 0.776 18 E CB 0.833 30.525 29.700 -0.014 0.000 1.094 18 E HN 0.906 nan 8.360 nan 0.000 0.402 19 G N 3.923 112.716 108.800 -0.011 0.000 2.168 19 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.197 19 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.197 19 G C -0.291 174.608 174.900 -0.002 0.000 0.997 19 G CA -0.292 44.805 45.100 -0.006 0.000 0.658 19 G HN 0.509 nan 8.290 nan 0.000 0.513 20 E N 0.813 121.012 120.200 -0.002 0.000 2.288 20 E HA 0.567 4.917 4.350 -0.000 0.000 0.268 20 E C -0.083 176.528 176.600 0.019 0.000 0.885 20 E CA -0.109 56.293 56.400 0.002 0.000 0.767 20 E CB 2.048 31.740 29.700 -0.014 0.000 1.220 20 E HN 0.483 nan 8.360 nan 0.000 0.427 21 D N -0.964 119.465 120.400 0.048 0.000 2.636 21 D HA 0.176 4.815 4.640 -0.000 0.000 0.236 21 D C 0.650 177.013 176.300 0.106 0.000 1.176 21 D CA -0.345 53.729 54.000 0.125 0.000 1.081 21 D CB -0.090 40.860 40.800 0.250 0.000 1.213 21 D HN 0.285 nan 8.370 nan 0.000 0.633 22 H N -1.583 117.542 119.070 0.091 0.000 2.560 22 H HA 0.052 4.608 4.556 -0.000 0.000 0.283 22 H C 1.345 176.640 175.328 -0.055 0.000 1.028 22 H CA 1.536 57.638 56.048 0.090 0.000 1.221 22 H CB -0.681 29.174 29.762 0.153 0.000 1.363 22 H HN 0.294 nan 8.280 nan 0.000 0.594 23 T N 0.916 115.511 114.554 0.068 0.000 2.706 23 T HA -0.057 4.293 4.350 -0.000 0.000 0.255 23 T C 2.093 176.745 174.700 -0.080 0.000 1.048 23 T CA 0.528 62.623 62.100 -0.009 0.000 1.153 23 T CB -0.219 68.646 68.868 -0.005 0.000 0.865 23 T HN 0.145 nan 8.240 nan 0.000 0.414 24 L N 1.666 122.842 121.223 -0.079 0.000 2.005 24 L HA 0.093 4.433 4.340 -0.000 0.000 0.207 24 L C 2.662 179.409 176.870 -0.206 0.000 1.072 24 L CA 2.099 56.874 54.840 -0.109 0.000 0.744 24 L CB -1.674 40.344 42.059 -0.069 0.000 0.895 24 L HN 0.442 nan 8.230 nan 0.000 0.433 25 G N -0.909 107.715 108.800 -0.293 0.000 2.559 25 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 25 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 25 G C 1.369 175.477 174.900 -1.320 0.000 1.126 25 G CA 0.846 45.561 45.100 -0.641 0.000 0.778 25 G HN 0.474 nan 8.290 nan 0.000 0.543 26 N N -0.623 117.592 118.700 -0.808 0.000 2.454 26 N HA 0.050 4.790 4.740 -0.000 0.000 0.177 26 N C 1.841 177.188 175.510 -0.272 0.000 1.049 26 N CA -0.035 52.670 53.050 -0.574 0.000 0.887 26 N CB -0.063 38.292 38.487 -0.219 0.000 1.095 26 N HN 0.123 nan 8.380 nan 0.000 0.446 27 L N 0.823 121.918 121.223 -0.215 0.000 2.109 27 L HA 0.092 4.431 4.340 -0.000 0.000 0.207 27 L C 1.594 178.389 176.870 -0.126 0.000 1.086 27 L CA 1.214 55.972 54.840 -0.136 0.000 0.760 27 L CB -0.633 41.357 42.059 -0.114 0.000 0.910 27 L HN 0.106 nan 8.230 nan 0.000 0.437 28 I N 0.322 120.798 120.570 -0.156 0.000 2.040 28 I HA -0.280 3.890 4.170 -0.000 0.000 0.224 28 I C 2.652 178.716 176.117 -0.088 0.000 1.038 28 I CA 1.605 62.839 61.300 -0.111 0.000 1.330 28 I CB -1.763 36.170 38.000 -0.111 0.000 1.076 28 I HN 0.311 nan 8.210 nan 0.000 0.388 29 A N 0.947 123.712 122.820 -0.091 0.000 1.958 29 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 29 A C 2.391 179.949 177.584 -0.042 0.000 1.178 29 A CA 2.256 54.273 52.037 -0.033 0.000 0.642 29 A CB -1.531 17.491 19.000 0.036 0.000 0.816 29 A HN 0.627 nan 8.150 nan 0.000 0.453 30 G N -1.852 106.911 108.800 -0.062 0.000 2.432 30 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.219 30 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.219 30 G C 1.430 176.305 174.900 -0.042 0.000 1.135 30 G CA 1.570 46.642 45.100 -0.047 0.000 0.767 30 G HN 0.466 nan 8.290 nan 0.000 0.550 31 T N 0.516 115.043 114.554 -0.045 0.000 3.057 31 T HA 0.212 4.561 4.350 -0.000 0.000 0.254 31 T C 2.224 176.909 174.700 -0.024 0.000 1.094 31 T CA -0.089 61.992 62.100 -0.033 0.000 1.088 31 T CB 0.114 68.960 68.868 -0.035 0.000 0.934 31 T HN 0.120 nan 8.240 nan 0.000 0.497 32 L N 0.519 121.726 121.223 -0.025 0.000 2.240 32 L HA 0.087 4.426 4.340 -0.000 0.000 0.211 32 L C 2.676 179.538 176.870 -0.014 0.000 1.106 32 L CA 0.891 55.724 54.840 -0.012 0.000 0.793 32 L CB -0.179 41.878 42.059 -0.002 0.000 0.927 32 L HN 0.148 nan 8.230 nan 0.000 0.446 33 R N -0.127 120.353 120.500 -0.034 0.000 2.090 33 R HA -0.081 4.258 4.340 -0.000 0.000 0.228 33 R C 2.062 178.348 176.300 -0.023 0.000 1.110 33 R CA 0.892 56.965 56.100 -0.045 0.000 0.973 33 R CB -0.185 30.070 30.300 -0.076 0.000 0.869 33 R HN 0.336 nan 8.270 nan 0.000 0.440 34 R N 0.251 120.740 120.500 -0.019 0.000 2.275 34 R HA 0.114 4.454 4.340 -0.000 0.000 0.199 34 R C 0.149 176.448 176.300 -0.002 0.000 0.989 34 R CA 0.234 56.328 56.100 -0.010 0.000 1.016 34 R CB 0.227 30.521 30.300 -0.010 0.000 0.918 34 R HN 0.017 nan 8.270 nan 0.000 0.473 35 I N 2.685 123.255 120.570 -0.000 0.000 2.363 35 I HA -0.044 4.125 4.170 -0.000 0.000 0.292 35 I C 0.647 176.771 176.117 0.012 0.000 1.075 35 I CA -0.278 61.026 61.300 0.006 0.000 1.333 35 I CB 0.388 38.392 38.000 0.006 0.000 1.415 35 I HN 0.219 nan 8.210 nan 0.000 0.502 36 S N 3.763 119.471 115.700 0.012 0.000 3.243 36 S HA -0.236 4.234 4.470 -0.000 0.000 0.333 36 S C 1.195 175.807 174.600 0.019 0.000 0.913 36 S CA 0.501 58.710 58.200 0.015 0.000 1.310 36 S CB -2.170 61.039 63.200 0.015 0.000 0.894 36 S HN 1.627 nan 8.310 nan 0.000 0.498 37 G N -0.574 108.237 108.800 0.018 0.000 2.296 37 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.282 37 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.282 37 G C 0.188 175.110 174.900 0.037 0.000 1.014 37 G CA -0.067 45.047 45.100 0.024 0.000 0.812 37 G HN 1.724 nan 8.290 nan 0.000 0.508 38 V N 1.121 121.059 119.914 0.040 0.000 2.399 38 V HA 0.116 4.235 4.120 -0.000 0.000 0.245 38 V C 2.041 178.186 176.094 0.086 0.000 1.089 38 V CA 1.236 63.574 62.300 0.062 0.000 1.196 38 V CB 0.125 31.983 31.823 0.060 0.000 1.221 38 V HN 0.747 nan 8.190 nan 0.000 0.482 39 S N 4.047 119.806 115.700 0.098 0.000 2.508 39 S HA -0.276 4.194 4.470 -0.000 0.000 0.276 39 S C 0.309 175.042 174.600 0.222 0.000 1.154 39 S CA 2.244 60.522 58.200 0.129 0.000 1.079 39 S CB -0.210 63.063 63.200 0.121 0.000 0.922 39 S HN 0.734 nan 8.310 nan 0.000 0.469 40 F N -1.021 118.959 119.950 0.050 0.000 2.639 40 F HA 0.548 5.075 4.527 -0.000 0.000 0.320 40 F C -1.084 174.764 175.800 0.080 0.000 1.128 40 F CA -0.084 57.952 58.000 0.060 0.000 1.037 40 F CB 1.085 40.122 39.000 0.061 0.000 1.288 40 F HN 0.066 nan 8.300 nan 0.000 0.463 41 A N 3.840 126.482 122.820 -0.296 0.000 2.437 41 A HA 0.852 5.172 4.320 -0.000 0.000 0.293 41 A C -1.273 176.192 177.584 -0.197 0.000 1.038 41 A CA 0.094 52.087 52.037 -0.073 0.000 0.708 41 A CB 1.487 20.465 19.000 -0.036 0.000 1.251 41 A HN 1.380 nan 8.150 nan 0.000 0.409 42 S N 0.709 116.452 115.700 0.071 0.000 2.636 42 S HA 0.885 5.355 4.470 -0.000 0.000 0.268 42 S C -0.838 173.939 174.600 0.294 0.000 1.159 42 S CA -0.232 58.046 58.200 0.130 0.000 0.815 42 S CB 1.027 64.287 63.200 0.099 0.000 1.130 42 S HN 2.183 nan 8.310 nan 0.000 0.471 43 Y N -1.042 119.323 120.300 0.108 0.000 2.764 43 Y HA 0.844 5.394 4.550 -0.000 0.000 0.331 43 Y C -0.903 175.188 175.900 0.319 0.000 1.280 43 Y CA -1.010 57.209 58.100 0.197 0.000 1.065 43 Y CB 0.318 38.827 38.460 0.082 0.000 1.319 43 Y HN 1.385 nan 8.280 nan 0.000 0.453 44 Y N -0.903 118.950 120.300 -0.744 0.000 2.621 44 Y HA 0.517 5.066 4.550 -0.000 0.000 0.372 44 Y C -2.403 173.312 175.900 -0.308 0.000 1.485 44 Y CA -1.227 56.416 58.100 -0.763 0.000 1.085 44 Y CB 0.314 38.528 38.460 -0.409 0.000 3.876 44 Y HN 0.811 nan 8.280 nan 0.000 0.260 45 Q N -0.280 119.180 119.800 -0.567 0.000 2.391 45 Q HA 0.602 4.942 4.340 -0.000 0.000 0.279 45 Q C -3.009 172.717 176.000 -0.457 0.000 1.028 45 Q CA -1.941 53.553 55.803 -0.515 0.000 0.836 45 Q CB 2.409 31.013 28.738 -0.224 0.000 1.414 45 Q HN 0.254 nan 8.270 nan 0.000 0.397 46 P HA -0.198 nan 4.420 nan 0.000 0.211 46 P C -0.601 176.758 177.300 0.098 0.000 1.181 46 P CA 2.257 65.297 63.100 -0.100 0.000 0.929 46 P CB 0.017 31.712 31.700 -0.008 0.000 0.789 47 H N -7.191 111.842 119.070 -0.062 0.000 3.120 47 H HA 0.134 4.690 4.556 -0.000 0.000 0.314 47 H C -2.712 172.614 175.328 -0.003 0.000 1.151 47 H CA -1.495 54.545 56.048 -0.013 0.000 1.404 47 H CB -0.084 29.678 29.762 -0.000 0.000 2.031 47 H HN -0.199 nan 8.280 nan 0.000 0.513 48 P HA -0.277 nan 4.420 nan 0.000 0.229 48 P C 1.193 178.281 177.300 -0.354 0.000 1.073 48 P CA 1.634 64.611 63.100 -0.204 0.000 1.022 48 P CB 0.168 31.807 31.700 -0.101 0.000 0.752 49 L N -0.376 120.453 121.223 -0.656 0.000 2.869 49 L HA 0.078 4.418 4.340 -0.000 0.000 0.240 49 L C 0.435 177.070 176.870 -0.392 0.000 1.448 49 L CA 1.161 55.723 54.840 -0.465 0.000 1.158 49 L CB -2.219 39.685 42.059 -0.259 0.000 1.497 49 L HN 0.138 nan 8.230 nan 0.000 0.447 50 S N -2.037 113.506 115.700 -0.262 0.000 2.354 50 S HA 0.025 4.495 4.470 -0.000 0.000 0.306 50 S C -0.458 174.091 174.600 -0.085 0.000 0.900 50 S CA -0.982 57.148 58.200 -0.118 0.000 0.921 50 S CB 0.454 63.621 63.200 -0.055 0.000 1.209 50 S HN 0.294 nan 8.310 nan 0.000 0.433 51 D N 2.653 123.023 120.400 -0.050 0.000 2.767 51 D HA 0.220 4.860 4.640 -0.000 0.000 0.231 51 D C -0.400 175.885 176.300 -0.025 0.000 1.105 51 D CA 0.335 54.319 54.000 -0.026 0.000 1.024 51 D CB -0.144 40.647 40.800 -0.015 0.000 1.123 51 D HN 0.554 nan 8.370 nan 0.000 0.470 52 K N 1.835 122.210 120.400 -0.041 0.000 2.535 52 K HA 0.396 4.716 4.320 -0.000 0.000 0.251 52 K C -0.094 176.456 176.600 -0.083 0.000 0.942 52 K CA -0.720 55.538 56.287 -0.048 0.000 0.798 52 K CB 2.122 34.595 32.500 -0.044 0.000 1.267 52 K HN 0.155 nan 8.250 nan 0.000 0.434 53 I N -0.944 119.585 120.570 -0.068 0.000 3.100 53 I HA 0.653 4.823 4.170 -0.000 0.000 0.312 53 I C -0.679 175.389 176.117 -0.083 0.000 1.063 53 I CA -1.238 60.009 61.300 -0.089 0.000 1.031 53 I CB 1.449 39.468 38.000 0.031 0.000 1.243 53 I HN 0.472 nan 8.210 nan 0.000 0.483 54 I N 2.714 123.237 120.570 -0.078 0.000 2.571 54 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 54 I C -0.919 175.293 176.117 0.159 0.000 1.115 54 I CA -0.941 60.361 61.300 0.004 0.000 1.045 54 I CB 2.321 40.300 38.000 -0.035 0.000 1.238 54 I HN 0.477 nan 8.210 nan 0.000 0.424 55 V N 2.905 122.894 119.914 0.126 0.000 2.417 55 V HA 0.590 4.710 4.120 -0.000 0.000 0.291 55 V C -0.533 175.621 176.094 0.100 0.000 1.024 55 V CA -0.796 61.599 62.300 0.158 0.000 0.861 55 V CB 1.409 33.290 31.823 0.097 0.000 0.985 55 V HN 0.641 nan 8.190 nan 0.000 0.436 56 K N 5.991 126.491 120.400 0.167 0.000 2.235 56 K HA 0.792 5.112 4.320 -0.000 0.000 0.266 56 K C -0.972 175.758 176.600 0.217 0.000 0.980 56 K CA -0.468 55.901 56.287 0.136 0.000 0.849 56 K CB 2.061 34.754 32.500 0.321 0.000 1.098 56 K HN 0.813 nan 8.250 nan 0.000 0.445 57 I N 2.027 122.650 120.570 0.089 0.000 2.499 57 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 57 I C -1.155 175.168 176.117 0.343 0.000 1.048 57 I CA -1.244 60.177 61.300 0.202 0.000 1.062 57 I CB 1.573 39.621 38.000 0.080 0.000 1.238 57 I HN 0.366 nan 8.210 nan 0.000 0.426 58 L N 5.411 126.875 121.223 0.400 0.000 2.417 58 L HA 0.438 4.778 4.340 -0.000 0.000 0.259 58 L C 0.089 177.083 176.870 0.207 0.000 1.023 58 L CA 0.235 55.280 54.840 0.342 0.000 0.901 58 L CB 1.320 43.512 42.059 0.221 0.000 1.227 58 L HN 0.788 nan 8.230 nan 0.000 0.454 59 T N 0.698 115.346 114.554 0.157 0.000 2.849 59 T HA 0.243 4.593 4.350 -0.000 0.000 0.284 59 T C 0.206 174.953 174.700 0.079 0.000 1.004 59 T CA -0.159 62.003 62.100 0.104 0.000 1.021 59 T CB 0.538 69.453 68.868 0.080 0.000 1.013 59 T HN 0.687 nan 8.240 nan 0.000 0.527 60 D N 0.990 121.426 120.400 0.060 0.000 3.163 60 D HA 0.307 4.946 4.640 -0.000 0.000 0.284 60 D C 1.269 177.589 176.300 0.034 0.000 1.368 60 D CA 0.129 54.155 54.000 0.044 0.000 0.895 60 D CB -0.489 40.335 40.800 0.039 0.000 1.061 60 D HN 0.881 nan 8.370 nan 0.000 0.496 61 G N 1.332 110.153 108.800 0.035 0.000 4.236 61 G HA2 -0.485 3.475 3.960 -0.000 0.000 0.222 61 G HA3 -0.485 3.475 3.960 -0.000 0.000 0.222 61 G C 1.556 176.471 174.900 0.026 0.000 1.354 61 G CA 0.681 45.798 45.100 0.028 0.000 0.966 61 G HN 0.442 nan 8.290 nan 0.000 0.624 62 S N 0.289 116.004 115.700 0.025 0.000 2.461 62 S HA -0.202 4.268 4.470 -0.000 0.000 0.266 62 S C 1.125 175.738 174.600 0.022 0.000 1.138 62 S CA 1.936 60.150 58.200 0.022 0.000 1.146 62 S CB -0.217 62.997 63.200 0.023 0.000 1.042 62 S HN 0.763 nan 8.310 nan 0.000 0.448 63 I N -0.631 119.955 120.570 0.027 0.000 2.994 63 I HA 0.311 4.481 4.170 -0.000 0.000 0.306 63 I C -0.144 175.992 176.117 0.031 0.000 1.195 63 I CA -0.521 60.795 61.300 0.026 0.000 1.001 63 I CB 1.491 39.506 38.000 0.025 0.000 1.244 63 I HN -0.065 nan 8.210 nan 0.000 0.437 64 T N 4.192 118.762 114.554 0.027 0.000 2.913 64 T HA 0.241 4.591 4.350 -0.000 0.000 0.287 64 T C -1.557 173.162 174.700 0.033 0.000 1.008 64 T CA -1.163 60.956 62.100 0.031 0.000 1.067 64 T CB 1.200 70.081 68.868 0.023 0.000 0.996 64 T HN 0.462 nan 8.240 nan 0.000 0.513 65 P HA -0.178 nan 4.420 nan 0.000 0.215 65 P C 1.125 178.435 177.300 0.017 0.000 1.157 65 P CA 1.374 64.496 63.100 0.037 0.000 0.868 65 P CB 0.153 31.873 31.700 0.034 0.000 0.788 66 K N -0.185 120.221 120.400 0.010 0.000 2.107 66 K HA -0.193 4.127 4.320 -0.000 0.000 0.211 66 K C 1.814 178.416 176.600 0.005 0.000 1.049 66 K CA 2.003 58.292 56.287 0.003 0.000 0.927 66 K CB -0.583 31.920 32.500 0.004 0.000 0.714 66 K HN 0.320 nan 8.250 nan 0.000 0.452 67 D N 0.027 120.432 120.400 0.010 0.000 2.262 67 D HA 0.040 4.680 4.640 -0.000 0.000 0.212 67 D C 1.929 178.235 176.300 0.010 0.000 0.964 67 D CA 0.731 54.736 54.000 0.009 0.000 0.875 67 D CB -0.006 40.800 40.800 0.010 0.000 0.996 67 D HN 0.178 nan 8.370 nan 0.000 0.497 68 A N 1.392 124.221 122.820 0.016 0.000 2.139 68 A HA -0.152 4.167 4.320 -0.000 0.000 0.221 68 A C 2.125 179.717 177.584 0.014 0.000 1.159 68 A CA 0.895 52.944 52.037 0.020 0.000 0.662 68 A CB -0.613 18.406 19.000 0.032 0.000 0.796 68 A HN 0.252 nan 8.150 nan 0.000 0.463 69 L N -1.594 119.634 121.223 0.009 0.000 2.145 69 L HA 0.036 4.376 4.340 -0.000 0.000 0.201 69 L C 2.079 178.947 176.870 -0.003 0.000 1.075 69 L CA 0.678 55.519 54.840 0.002 0.000 0.773 69 L CB -0.153 41.905 42.059 -0.002 0.000 0.936 69 L HN 0.270 nan 8.230 nan 0.000 0.451 70 L N 0.678 121.899 121.223 -0.002 0.000 2.127 70 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 70 L C 2.464 179.332 176.870 -0.003 0.000 1.089 70 L CA 1.646 56.483 54.840 -0.004 0.000 0.757 70 L CB -0.935 41.122 42.059 -0.002 0.000 0.899 70 L HN 0.249 nan 8.230 nan 0.000 0.434 71 K N 0.173 120.573 120.400 0.001 0.000 2.026 71 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 71 K C 2.112 178.711 176.600 -0.002 0.000 1.048 71 K CA 1.655 57.943 56.287 0.002 0.000 0.929 71 K CB -0.524 31.980 32.500 0.006 0.000 0.713 71 K HN 0.205 nan 8.250 nan 0.000 0.439 72 A N 1.006 123.824 122.820 -0.004 0.000 1.902 72 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 72 A C 2.192 179.766 177.584 -0.016 0.000 1.181 72 A CA 1.537 53.568 52.037 -0.010 0.000 0.623 72 A CB -0.628 18.366 19.000 -0.012 0.000 0.818 72 A HN 0.347 nan 8.150 nan 0.000 0.443 73 I N -0.164 120.397 120.570 -0.016 0.000 2.127 73 I HA -0.219 3.951 4.170 -0.000 0.000 0.241 73 I C 2.628 178.733 176.117 -0.020 0.000 1.075 73 I CA 1.765 63.053 61.300 -0.020 0.000 1.334 73 I CB -1.041 36.949 38.000 -0.016 0.000 1.040 73 I HN 0.430 nan 8.210 nan 0.000 0.405 74 E N 1.113 121.305 120.200 -0.014 0.000 2.023 74 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 74 E C 1.864 178.454 176.600 -0.016 0.000 1.003 74 E CA 1.668 58.059 56.400 -0.014 0.000 0.809 74 E CB -0.368 29.329 29.700 -0.006 0.000 0.755 74 E HN 0.442 nan 8.360 nan 0.000 0.449 75 N N 0.585 119.280 118.700 -0.009 0.000 2.073 75 N HA -0.224 4.516 4.740 -0.000 0.000 0.199 75 N C 1.836 177.337 175.510 -0.016 0.000 1.023 75 N CA 2.094 55.141 53.050 -0.005 0.000 0.880 75 N CB -0.379 38.106 38.487 -0.003 0.000 1.052 75 N HN 0.222 nan 8.380 nan 0.000 0.449 76 I N 0.669 121.224 120.570 -0.026 0.000 2.208 76 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 76 I C 2.316 178.405 176.117 -0.047 0.000 1.097 76 I CA 1.077 62.355 61.300 -0.037 0.000 1.363 76 I CB -1.238 36.737 38.000 -0.042 0.000 1.051 76 I HN 0.268 nan 8.210 nan 0.000 0.413 77 R N 1.113 121.586 120.500 -0.046 0.000 2.148 77 R HA -0.203 4.136 4.340 -0.000 0.000 0.230 77 R C 2.475 178.711 176.300 -0.105 0.000 1.120 77 R CA 2.411 58.475 56.100 -0.059 0.000 0.902 77 R CB -0.894 29.378 30.300 -0.047 0.000 0.839 77 R HN 0.371 nan 8.270 nan 0.000 0.431 78 G N 1.000 109.725 108.800 -0.124 0.000 2.491 78 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.218 78 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.218 78 G C 1.495 176.179 174.900 -0.360 0.000 1.180 78 G CA 1.166 46.099 45.100 -0.278 0.000 0.774 78 G HN 0.500 nan 8.290 nan 0.000 0.562 79 M N 0.267 119.803 119.600 -0.107 0.000 2.308 79 M HA -0.215 4.264 4.480 -0.000 0.000 0.257 79 M C 2.576 178.863 176.300 -0.021 0.000 1.070 79 M CA 2.761 58.056 55.300 -0.007 0.000 1.080 79 M CB -0.662 31.936 32.600 -0.005 0.000 1.274 79 M HN 0.234 nan 8.290 nan 0.000 0.434 80 T N 0.203 114.732 114.554 -0.042 0.000 2.759 80 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 80 T C 1.847 176.591 174.700 0.073 0.000 1.042 80 T CA 1.713 63.822 62.100 0.015 0.000 1.140 80 T CB -0.287 68.576 68.868 -0.008 0.000 0.864 80 T HN 0.505 nan 8.240 nan 0.000 0.455 81 S N 0.362 116.016 115.700 -0.077 0.000 2.343 81 S HA -0.145 4.325 4.470 -0.000 0.000 0.219 81 S C 1.922 176.502 174.600 -0.034 0.000 1.033 81 S CA 0.973 59.117 58.200 -0.094 0.000 1.014 81 S CB -0.449 62.630 63.200 -0.203 0.000 0.915 81 S HN 0.576 nan 8.310 nan 0.000 0.435 82 H N -0.023 119.088 119.070 0.069 0.000 2.353 82 H HA -0.158 4.397 4.556 -0.000 0.000 0.298 82 H C 1.979 177.353 175.328 0.076 0.000 1.103 82 H CA 1.813 57.894 56.048 0.055 0.000 1.293 82 H CB -1.110 28.684 29.762 0.053 0.000 1.372 82 H HN 0.572 nan 8.280 nan 0.000 0.501 83 Y N 1.640 121.999 120.300 0.097 0.000 2.069 83 Y HA -0.270 4.280 4.550 -0.000 0.000 0.278 83 Y C 2.550 178.470 175.900 0.034 0.000 1.175 83 Y CA 1.632 59.763 58.100 0.051 0.000 1.134 83 Y CB -0.865 37.608 38.460 0.022 0.000 0.965 83 Y HN 0.078 nan 8.280 nan 0.000 0.498 84 I N 0.357 120.842 120.570 -0.140 0.000 2.163 84 I HA -0.348 3.821 4.170 -0.000 0.000 0.243 84 I C 2.157 178.180 176.117 -0.156 0.000 1.085 84 I CA 1.764 62.919 61.300 -0.242 0.000 1.347 84 I CB -0.612 37.347 38.000 -0.068 0.000 1.044 84 I HN 0.301 nan 8.210 nan 0.000 0.408 85 D N 0.907 121.280 120.400 -0.044 0.000 2.084 85 D HA -0.190 4.449 4.640 -0.000 0.000 0.194 85 D C 1.912 178.191 176.300 -0.034 0.000 0.990 85 D CA 1.404 55.396 54.000 -0.013 0.000 0.826 85 D CB -0.335 40.499 40.800 0.057 0.000 0.971 85 D HN 0.443 nan 8.370 nan 0.000 0.453 86 E N 0.023 120.211 120.200 -0.020 0.000 2.516 86 E HA 0.000 4.350 4.350 -0.000 0.000 0.199 86 E C 1.886 178.438 176.600 -0.080 0.000 1.069 86 E CA -0.175 56.210 56.400 -0.025 0.000 0.876 86 E CB 0.293 30.005 29.700 0.021 0.000 0.843 86 E HN 0.316 nan 8.360 nan 0.000 0.530 87 I N 0.562 121.029 120.570 -0.171 0.000 2.512 87 I HA -0.163 4.007 4.170 -0.000 0.000 0.247 87 I C 1.744 177.779 176.117 -0.137 0.000 1.094 87 I CA 0.637 61.801 61.300 -0.227 0.000 1.427 87 I CB 0.227 37.940 38.000 -0.478 0.000 1.149 87 I HN -0.078 nan 8.210 nan 0.000 0.438 88 K N 0.675 121.002 120.400 -0.122 0.000 2.362 88 K HA -0.075 4.245 4.320 -0.000 0.000 0.200 88 K C 1.881 178.449 176.600 -0.053 0.000 1.046 88 K CA 1.055 57.297 56.287 -0.076 0.000 0.952 88 K CB -0.296 32.166 32.500 -0.063 0.000 0.753 88 K HN 0.470 nan 8.250 nan 0.000 0.466 89 G N 1.385 110.154 108.800 -0.053 0.000 2.421 89 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 89 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 89 G C 0.679 175.562 174.900 -0.029 0.000 1.171 89 G CA 0.585 45.665 45.100 -0.034 0.000 0.775 89 G HN 0.097 nan 8.290 nan 0.000 0.543 90 L N 1.766 122.969 121.223 -0.033 0.000 2.843 90 L HA 0.420 4.760 4.340 -0.000 0.000 0.234 90 L C 0.927 177.781 176.870 -0.026 0.000 1.264 90 L CA 0.512 55.338 54.840 -0.024 0.000 1.052 90 L CB 1.001 43.050 42.059 -0.016 0.000 1.372 90 L HN 0.411 nan 8.230 nan 0.000 0.466 91 T N -4.452 110.086 114.554 -0.027 0.000 3.646 91 T HA 0.216 4.566 4.350 -0.000 0.000 0.213 91 T C 0.747 175.434 174.700 -0.021 0.000 0.860 91 T CA -0.523 61.562 62.100 -0.025 0.000 1.045 91 T CB 0.382 69.229 68.868 -0.035 0.000 1.057 91 T HN -0.089 nan 8.240 nan 0.000 0.340 92 K N 0.000 120.386 120.400 -0.023 0.000 2.780 92 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 92 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 92 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 92 K HN 0.000 nan 8.250 nan 0.000 0.543