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 2wrk_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 L N 2.320 123.547 121.223 0.007 0.000 3.419 2 L HA -0.252 4.088 4.340 -0.000 0.000 0.579 2 L C 1.483 178.356 176.870 0.005 0.000 1.012 2 L CA 0.924 55.769 54.840 0.007 0.000 1.160 2 L CB -1.006 41.061 42.059 0.013 0.000 1.111 2 L HN 0.771 nan 8.230 nan 0.000 0.659 3 T N -2.274 112.281 114.554 0.002 0.000 2.833 3 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 3 T C 0.630 175.332 174.700 0.003 0.000 1.054 3 T CA 1.383 63.484 62.100 0.001 0.000 1.135 3 T CB 0.060 68.927 68.868 -0.001 0.000 0.869 3 T HN 0.640 nan 8.240 nan 0.000 0.466 4 D N 1.103 121.506 120.400 0.006 0.000 2.330 4 D HA 0.387 5.027 4.640 -0.000 0.000 0.249 4 D C -2.207 174.104 176.300 0.019 0.000 1.306 4 D CA -2.233 51.774 54.000 0.012 0.000 0.956 4 D CB 1.634 42.438 40.800 0.007 0.000 1.261 4 D HN -0.152 nan 8.370 nan 0.000 0.544 5 P HA -0.223 nan 4.420 nan 0.000 0.218 5 P C 1.385 178.703 177.300 0.030 0.000 1.165 5 P CA 0.901 64.023 63.100 0.037 0.000 0.922 5 P CB 0.242 31.978 31.700 0.060 0.000 0.794 6 I N 0.004 120.606 120.570 0.054 0.000 2.053 6 I HA -0.312 3.858 4.170 -0.000 0.000 0.236 6 I C 2.435 178.541 176.117 -0.018 0.000 1.038 6 I CA 2.131 63.445 61.300 0.023 0.000 1.304 6 I CB -1.722 36.322 38.000 0.073 0.000 1.023 6 I HN -0.105 nan 8.210 nan 0.000 0.395 7 A N -0.420 122.391 122.820 -0.015 0.000 2.054 7 A HA -0.373 3.947 4.320 -0.000 0.000 0.223 7 A C 2.038 179.596 177.584 -0.043 0.000 1.169 7 A CA 2.623 54.638 52.037 -0.037 0.000 0.655 7 A CB -1.196 17.787 19.000 -0.028 0.000 0.812 7 A HN 0.626 nan 8.150 nan 0.000 0.462 8 D N -1.464 118.919 120.400 -0.027 0.000 2.120 8 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 8 D C 1.972 178.249 176.300 -0.039 0.000 0.972 8 D CA 1.427 55.410 54.000 -0.027 0.000 0.837 8 D CB -0.229 40.566 40.800 -0.008 0.000 0.989 8 D HN 0.432 nan 8.370 nan 0.000 0.469 9 M N -0.118 119.459 119.600 -0.038 0.000 2.117 9 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 9 M C 1.839 178.091 176.300 -0.080 0.000 1.065 9 M CA 1.286 56.554 55.300 -0.053 0.000 1.114 9 M CB -0.095 32.468 32.600 -0.062 0.000 1.361 9 M HN 0.141 nan 8.290 nan 0.000 0.408 10 L N -0.492 120.675 121.223 -0.093 0.000 2.042 10 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 10 L C 2.389 179.185 176.870 -0.122 0.000 1.076 10 L CA 1.760 56.526 54.840 -0.123 0.000 0.749 10 L CB -1.173 40.806 42.059 -0.132 0.000 0.893 10 L HN 0.344 nan 8.230 nan 0.000 0.432 11 T N -0.629 113.865 114.554 -0.100 0.000 2.674 11 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 11 T C 1.928 176.576 174.700 -0.087 0.000 1.039 11 T CA 1.189 63.232 62.100 -0.094 0.000 1.150 11 T CB -0.197 68.628 68.868 -0.072 0.000 0.864 11 T HN 0.279 nan 8.240 nan 0.000 0.427 12 R N 0.518 120.974 120.500 -0.073 0.000 2.249 12 R HA -0.027 4.313 4.340 -0.000 0.000 0.230 12 R C 1.981 178.234 176.300 -0.079 0.000 1.121 12 R CA 0.729 56.786 56.100 -0.071 0.000 0.997 12 R CB -0.316 29.947 30.300 -0.062 0.000 0.867 12 R HN 0.378 nan 8.270 nan 0.000 0.465 13 I N -0.002 120.513 120.570 -0.090 0.000 2.494 13 I HA -0.124 4.046 4.170 -0.000 0.000 0.250 13 I C 2.472 178.527 176.117 -0.103 0.000 1.112 13 I CA 0.905 62.148 61.300 -0.095 0.000 1.438 13 I CB -0.856 37.077 38.000 -0.112 0.000 1.111 13 I HN 0.143 nan 8.210 nan 0.000 0.431 14 R N 1.436 121.864 120.500 -0.120 0.000 2.075 14 R HA -0.157 4.183 4.340 -0.000 0.000 0.230 14 R C 2.002 178.237 176.300 -0.108 0.000 1.140 14 R CA 1.743 57.766 56.100 -0.128 0.000 0.928 14 R CB -0.133 30.082 30.300 -0.142 0.000 0.834 14 R HN 0.289 nan 8.270 nan 0.000 0.429 15 N N 0.370 119.013 118.700 -0.096 0.000 2.258 15 N HA -0.189 4.551 4.740 -0.000 0.000 0.187 15 N C 1.314 176.772 175.510 -0.086 0.000 1.012 15 N CA 1.508 54.506 53.050 -0.086 0.000 0.870 15 N CB -0.194 38.250 38.487 -0.072 0.000 0.977 15 N HN 0.371 nan 8.380 nan 0.000 0.434 16 A N 0.145 122.919 122.820 -0.077 0.000 1.911 16 A HA -0.024 4.296 4.320 -0.000 0.000 0.212 16 A C 2.302 179.858 177.584 -0.046 0.000 1.189 16 A CA 1.496 53.498 52.037 -0.058 0.000 0.639 16 A CB -0.874 18.101 19.000 -0.042 0.000 0.839 16 A HN 0.431 nan 8.150 nan 0.000 0.449 17 T N -2.082 112.455 114.554 -0.028 0.000 2.833 17 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 17 T C 1.777 176.298 174.700 -0.298 0.000 1.054 17 T CA 1.448 63.582 62.100 0.056 0.000 1.135 17 T CB -0.321 68.579 68.868 0.053 0.000 0.869 17 T HN 0.214 nan 8.240 nan 0.000 0.466 18 R N 1.371 121.705 120.500 -0.276 0.000 2.328 18 R HA 0.125 4.465 4.340 -0.000 0.000 0.207 18 R C 1.761 177.814 176.300 -0.411 0.000 1.056 18 R CA 0.638 56.524 56.100 -0.356 0.000 1.016 18 R CB -0.594 29.595 30.300 -0.185 0.000 0.872 18 R HN 0.652 nan 8.270 nan 0.000 0.471 19 V N -4.904 114.789 119.914 -0.367 0.000 3.078 19 V HA 0.242 4.362 4.120 -0.000 0.000 0.344 19 V C -0.449 175.547 176.094 -0.163 0.000 1.409 19 V CA -0.827 61.353 62.300 -0.201 0.000 1.146 19 V CB -0.714 31.056 31.823 -0.088 0.000 1.126 19 V HN 0.293 nan 8.190 nan 0.000 0.513 20 Y N -0.508 119.658 120.300 -0.222 0.000 3.769 20 Y HA -0.286 4.264 4.550 -0.000 0.000 0.214 20 Y C 1.259 177.030 175.900 -0.215 0.000 1.142 20 Y CA 1.386 59.166 58.100 -0.533 0.000 1.543 20 Y CB -2.007 36.112 38.460 -0.568 0.000 1.467 20 Y HN 0.617 nan 8.280 nan 0.000 0.620 21 K N 1.004 121.411 120.400 0.012 0.000 2.494 21 K HA -0.054 4.266 4.320 -0.000 0.000 0.273 21 K C 1.415 178.112 176.600 0.161 0.000 0.970 21 K CA 0.760 57.081 56.287 0.056 0.000 0.963 21 K CB 0.496 33.003 32.500 0.013 0.000 0.913 21 K HN 0.437 nan 8.250 nan 0.000 0.502 22 E N 1.059 121.321 120.200 0.104 0.000 2.033 22 E HA -0.078 4.272 4.350 -0.000 0.000 0.189 22 E C -0.237 176.386 176.600 0.039 0.000 0.979 22 E CA 1.096 57.571 56.400 0.125 0.000 0.802 22 E CB 0.211 29.957 29.700 0.076 0.000 0.763 22 E HN 0.614 nan 8.360 nan 0.000 0.449 23 S N -1.922 113.727 115.700 -0.084 0.000 2.732 23 S HA 0.642 5.112 4.470 -0.000 0.000 0.293 23 S C -0.575 173.913 174.600 -0.187 0.000 1.159 23 S CA -0.479 57.567 58.200 -0.257 0.000 0.847 23 S CB 1.951 64.815 63.200 -0.560 0.000 1.169 23 S HN 0.064 nan 8.310 nan 0.000 0.501 24 T N 0.304 114.730 114.554 -0.214 0.000 3.047 24 T HA 0.486 4.836 4.350 -0.000 0.000 0.340 24 T C -2.287 172.323 174.700 -0.151 0.000 1.421 24 T CA -0.481 61.526 62.100 -0.154 0.000 1.090 24 T CB 1.327 70.130 68.868 -0.107 0.000 1.292 24 T HN 0.679 nan 8.240 nan 0.000 0.480 25 D N 1.106 121.404 120.400 -0.171 0.000 2.332 25 D HA 0.712 5.352 4.640 -0.000 0.000 0.252 25 D C -0.616 175.599 176.300 -0.142 0.000 1.050 25 D CA -0.089 53.800 54.000 -0.185 0.000 0.970 25 D CB 1.815 42.395 40.800 -0.367 0.000 1.141 25 D HN 0.421 nan 8.370 nan 0.000 0.485 26 V N 0.516 120.419 119.914 -0.020 0.000 2.903 26 V HA 0.335 4.455 4.120 -0.000 0.000 0.289 26 V C -2.868 173.459 176.094 0.387 0.000 1.355 26 V CA -1.934 60.428 62.300 0.105 0.000 0.953 26 V CB 2.287 34.129 31.823 0.031 0.000 1.102 26 V HN 0.326 nan 8.190 nan 0.000 0.435 27 P HA 0.140 nan 4.420 nan 0.000 0.263 27 P C -0.575 176.771 177.300 0.076 0.000 1.162 27 P CA 0.858 64.081 63.100 0.206 0.000 0.758 27 P CB 0.370 32.137 31.700 0.112 0.000 0.773 28 A N 2.932 125.723 122.820 -0.047 0.000 2.310 28 A HA 0.633 4.953 4.320 -0.000 0.000 0.299 28 A C 0.028 177.601 177.584 -0.019 0.000 1.147 28 A CA 0.041 52.069 52.037 -0.015 0.000 0.818 28 A CB 0.351 19.340 19.000 -0.018 0.000 1.096 28 A HN 0.542 nan 8.150 nan 0.000 0.495 29 S N 1.421 117.124 115.700 0.004 0.000 2.533 29 S HA 0.468 4.938 4.470 -0.000 0.000 0.271 29 S C 0.432 175.057 174.600 0.043 0.000 1.143 29 S CA -0.690 57.530 58.200 0.032 0.000 0.891 29 S CB 1.475 64.717 63.200 0.070 0.000 1.105 29 S HN 0.772 nan 8.310 nan 0.000 0.468 30 R N 0.123 120.662 120.500 0.064 0.000 2.091 30 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 30 R C 1.832 178.195 176.300 0.104 0.000 1.136 30 R CA 1.961 58.102 56.100 0.069 0.000 0.959 30 R CB -0.457 29.886 30.300 0.072 0.000 0.856 30 R HN 0.709 nan 8.270 nan 0.000 0.437 31 F N 1.647 121.579 119.950 -0.029 0.000 2.095 31 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 31 F C 1.795 177.563 175.800 -0.054 0.000 1.104 31 F CA 1.704 59.684 58.000 -0.033 0.000 1.232 31 F CB -0.161 38.824 39.000 -0.025 0.000 0.987 31 F HN -0.101 nan 8.300 nan 0.000 0.475 32 K N 0.075 120.383 120.400 -0.153 0.000 2.009 32 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 32 K C 2.075 178.479 176.600 -0.327 0.000 1.049 32 K CA 1.770 57.876 56.287 -0.301 0.000 0.929 32 K CB -0.533 31.880 32.500 -0.145 0.000 0.714 32 K HN 0.330 nan 8.250 nan 0.000 0.440 33 E N 0.561 120.609 120.200 -0.253 0.000 2.253 33 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 33 E C 1.773 178.147 176.600 -0.376 0.000 1.014 33 E CA 1.174 57.350 56.400 -0.374 0.000 0.823 33 E CB 0.210 29.809 29.700 -0.168 0.000 0.736 33 E HN 0.221 nan 8.360 nan 0.000 0.478 34 E N 0.094 120.135 120.200 -0.265 0.000 2.033 34 E HA -0.148 4.202 4.350 -0.000 0.000 0.189 34 E C 2.182 178.640 176.600 -0.238 0.000 0.979 34 E CA 0.507 56.786 56.400 -0.202 0.000 0.802 34 E CB -0.185 29.424 29.700 -0.151 0.000 0.763 34 E HN 0.290 nan 8.360 nan 0.000 0.449 35 I N 1.730 122.090 120.570 -0.349 0.000 2.087 35 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 35 I C 2.682 178.686 176.117 -0.189 0.000 1.054 35 I CA 1.262 62.398 61.300 -0.273 0.000 1.311 35 I CB -1.760 36.046 38.000 -0.323 0.000 1.024 35 I HN 0.100 nan 8.210 nan 0.000 0.402 36 L N 0.020 121.084 121.223 -0.264 0.000 1.978 36 L HA -0.286 4.054 4.340 -0.000 0.000 0.218 36 L C 2.831 179.650 176.870 -0.085 0.000 1.075 36 L CA 1.875 56.571 54.840 -0.241 0.000 0.767 36 L CB -0.865 40.854 42.059 -0.566 0.000 0.890 36 L HN 0.294 nan 8.230 nan 0.000 0.434 37 R N 0.343 120.765 120.500 -0.131 0.000 2.178 37 R HA -0.243 4.097 4.340 -0.000 0.000 0.257 37 R C 2.129 178.500 176.300 0.119 0.000 1.163 37 R CA 1.959 58.160 56.100 0.168 0.000 0.981 37 R CB -0.307 30.050 30.300 0.095 0.000 0.878 37 R HN 0.423 nan 8.270 nan 0.000 0.454 38 I N 0.006 120.604 120.570 0.046 0.000 2.296 38 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 38 I C 2.006 178.188 176.117 0.108 0.000 1.087 38 I CA 0.281 61.619 61.300 0.064 0.000 1.393 38 I CB -0.247 37.777 38.000 0.040 0.000 1.093 38 I HN 0.127 nan 8.210 nan 0.000 0.421 39 L N 1.133 122.427 121.223 0.119 0.000 2.051 39 L HA -0.262 4.078 4.340 -0.000 0.000 0.214 39 L C 2.846 179.826 176.870 0.184 0.000 1.076 39 L CA 2.342 57.317 54.840 0.226 0.000 0.758 39 L CB -1.992 40.158 42.059 0.153 0.000 0.890 39 L HN 0.264 nan 8.230 nan 0.000 0.433 40 A N 0.122 123.030 122.820 0.147 0.000 1.841 40 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 40 A C 2.498 180.119 177.584 0.062 0.000 1.199 40 A CA 1.914 54.025 52.037 0.124 0.000 0.621 40 A CB -0.701 18.411 19.000 0.187 0.000 0.835 40 A HN 0.430 nan 8.150 nan 0.000 0.445 41 R N -0.647 119.893 120.500 0.066 0.000 2.200 41 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 41 R C 0.723 177.020 176.300 -0.004 0.000 1.127 41 R CA 1.601 57.719 56.100 0.030 0.000 0.989 41 R CB -0.141 30.185 30.300 0.043 0.000 0.869 41 R HN 0.404 nan 8.270 nan 0.000 0.459 42 E N -0.645 119.551 120.200 -0.006 0.000 2.479 42 E HA 0.083 4.433 4.350 -0.000 0.000 0.193 42 E C 0.966 177.400 176.600 -0.277 0.000 1.049 42 E CA 0.656 56.999 56.400 -0.094 0.000 0.870 42 E CB 0.922 30.616 29.700 -0.010 0.000 0.944 42 E HN 0.626 nan 8.360 nan 0.000 0.492 43 G N 0.782 109.474 108.800 -0.180 0.000 2.217 43 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.246 43 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.246 43 G C 0.859 175.639 174.900 -0.200 0.000 0.990 43 G CA 0.240 45.216 45.100 -0.208 0.000 0.627 43 G HN 0.283 nan 8.290 nan 0.000 0.522 44 F N 1.442 121.400 119.950 0.013 0.000 2.333 44 F HA 0.274 4.801 4.527 0.000 0.000 0.300 44 F C 1.768 177.543 175.800 -0.041 0.000 1.083 44 F CA 1.337 59.332 58.000 -0.008 0.000 1.395 44 F CB -0.097 38.900 39.000 -0.004 0.000 1.056 44 F HN 0.561 nan 8.300 nan 0.000 0.529 45 I N -4.551 116.093 120.570 0.123 0.000 3.095 45 I HA 0.358 4.528 4.170 -0.000 0.000 0.310 45 I C 0.381 176.529 176.117 0.052 0.000 1.196 45 I CA -1.023 60.319 61.300 0.069 0.000 0.985 45 I CB 2.129 40.188 38.000 0.098 0.000 1.250 45 I HN -0.377 nan 8.210 nan 0.000 0.446 46 K N 1.877 122.308 120.400 0.053 0.000 2.487 46 K HA 0.442 4.762 4.320 -0.000 0.000 0.192 46 K C 0.489 177.105 176.600 0.025 0.000 1.027 46 K CA 0.513 56.819 56.287 0.031 0.000 1.054 46 K CB 0.199 32.721 32.500 0.036 0.000 0.824 46 K HN 0.970 nan 8.250 nan 0.000 0.510 47 G N 0.557 109.420 108.800 0.105 0.000 2.357 47 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.643 47 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.643 47 G C -1.489 173.572 174.900 0.268 0.000 1.358 47 G CA -0.896 44.264 45.100 0.101 0.000 0.986 47 G HN 0.157 nan 8.290 nan 0.000 0.620 48 Y N -1.218 119.154 120.300 0.120 0.000 2.773 48 Y HA 0.930 5.480 4.550 0.000 0.000 0.323 48 Y C -0.191 175.793 175.900 0.139 0.000 1.183 48 Y CA -0.427 57.772 58.100 0.166 0.000 1.144 48 Y CB 1.838 40.351 38.460 0.088 0.000 1.340 48 Y HN 1.187 nan 8.280 nan 0.000 0.531 49 E N -0.222 120.172 120.200 0.322 0.000 2.472 49 E HA 0.305 4.655 4.350 -0.000 0.000 0.290 49 E C -1.928 174.810 176.600 0.230 0.000 1.059 49 E CA -1.095 55.399 56.400 0.156 0.000 0.861 49 E CB 0.963 30.721 29.700 0.097 0.000 1.213 49 E HN 0.762 nan 8.360 nan 0.000 0.425 50 R N 1.601 122.208 120.500 0.179 0.000 2.458 50 R HA 0.323 4.663 4.340 -0.000 0.000 0.303 50 R C 0.501 176.878 176.300 0.128 0.000 1.013 50 R CA 0.285 56.476 56.100 0.153 0.000 1.026 50 R CB 0.634 31.002 30.300 0.113 0.000 0.948 50 R HN 0.483 nan 8.270 nan 0.000 0.417 51 V N -1.133 118.866 119.914 0.141 0.000 3.139 51 V HA 0.660 4.780 4.120 -0.000 0.000 0.310 51 V C -0.894 175.280 176.094 0.134 0.000 1.260 51 V CA -0.858 61.519 62.300 0.129 0.000 1.064 51 V CB 2.412 34.314 31.823 0.131 0.000 1.160 51 V HN 0.658 nan 8.190 nan 0.000 0.470 52 D N -1.272 119.207 120.400 0.133 0.000 2.947 52 D HA 0.692 5.332 4.640 -0.000 0.000 0.224 52 D C -1.727 174.671 176.300 0.163 0.000 1.230 52 D CA -0.173 53.908 54.000 0.136 0.000 0.871 52 D CB 2.306 43.153 40.800 0.079 0.000 1.671 52 D HN 0.660 nan 8.370 nan 0.000 0.507 53 V N 3.454 123.511 119.914 0.238 0.000 2.488 53 V HA 0.311 4.431 4.120 -0.000 0.000 0.293 53 V C -0.461 175.737 176.094 0.172 0.000 1.027 53 V CA -0.768 61.661 62.300 0.216 0.000 0.862 53 V CB 1.569 33.567 31.823 0.291 0.000 1.008 53 V HN 0.849 nan 8.190 nan 0.000 0.428 54 D N 4.043 124.502 120.400 0.097 0.000 2.800 54 D HA -0.154 4.486 4.640 -0.000 0.000 0.232 54 D C 1.391 177.719 176.300 0.046 0.000 1.137 54 D CA 2.030 56.070 54.000 0.066 0.000 0.718 54 D CB -0.963 39.882 40.800 0.074 0.000 1.084 54 D HN 1.420 nan 8.370 nan 0.000 0.432 55 G N -0.727 108.098 108.800 0.043 0.000 2.257 55 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.267 55 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.267 55 G C 0.303 175.201 174.900 -0.003 0.000 0.984 55 G CA 0.771 45.883 45.100 0.021 0.000 0.626 55 G HN 0.483 nan 8.290 nan 0.000 0.540 56 K N 2.482 122.873 120.400 -0.015 0.000 2.276 56 K HA 0.402 4.722 4.320 -0.000 0.000 0.285 56 K C -2.249 174.229 176.600 -0.204 0.000 1.062 56 K CA -1.674 54.544 56.287 -0.114 0.000 0.918 56 K CB 1.583 33.998 32.500 -0.141 0.000 1.055 56 K HN 0.171 nan 8.250 nan 0.000 0.477 57 P HA -0.111 nan 4.420 nan 0.000 0.263 57 P C -1.155 175.950 177.300 -0.326 0.000 1.175 57 P CA 0.743 63.748 63.100 -0.158 0.000 0.761 57 P CB 0.324 31.960 31.700 -0.107 0.000 0.794 58 Y N 0.615 120.930 120.300 0.025 0.000 2.625 58 Y HA 0.447 4.997 4.550 -0.000 0.000 0.338 58 Y C 0.097 176.020 175.900 0.038 0.000 1.123 58 Y CA -1.237 56.875 58.100 0.020 0.000 1.046 58 Y CB 1.955 40.422 38.460 0.012 0.000 1.299 58 Y HN 0.097 nan 8.280 nan 0.000 0.464 59 L N 2.236 123.610 121.223 0.251 0.000 2.329 59 L HA 0.615 4.955 4.340 -0.000 0.000 0.279 59 L C -0.614 176.337 176.870 0.136 0.000 1.014 59 L CA -0.859 54.087 54.840 0.177 0.000 0.814 59 L CB 2.045 44.166 42.059 0.104 0.000 1.257 59 L HN 0.504 nan 8.230 nan 0.000 0.424 60 R N 2.393 122.982 120.500 0.148 0.000 2.246 60 R HA 0.521 4.861 4.340 -0.000 0.000 0.332 60 R C -1.378 174.957 176.300 0.058 0.000 0.974 60 R CA -0.483 55.636 56.100 0.031 0.000 0.837 60 R CB 1.363 31.658 30.300 -0.009 0.000 1.145 60 R HN 0.434 nan 8.270 nan 0.000 0.467 61 V N 5.991 125.889 119.914 -0.028 0.000 2.432 61 V HA 0.211 4.331 4.120 -0.000 0.000 0.275 61 V C -0.575 175.460 176.094 -0.100 0.000 1.043 61 V CA -0.388 61.935 62.300 0.038 0.000 0.925 61 V CB 0.790 32.621 31.823 0.014 0.000 0.985 61 V HN 0.653 nan 8.190 nan 0.000 0.466 62 Y N 4.866 125.187 120.300 0.035 0.000 2.367 62 Y HA 0.389 4.939 4.550 0.000 0.000 0.342 62 Y C 0.384 176.269 175.900 -0.025 0.000 0.979 62 Y CA -0.723 57.384 58.100 0.012 0.000 1.161 62 Y CB 0.892 39.359 38.460 0.011 0.000 1.155 62 Y HN 0.364 nan 8.280 nan 0.000 0.503 63 L N 3.701 124.937 121.223 0.021 0.000 2.475 63 L HA 0.363 4.703 4.340 -0.000 0.000 0.253 63 L C 0.018 176.730 176.870 -0.263 0.000 1.198 63 L CA -0.297 54.449 54.840 -0.157 0.000 0.814 63 L CB 0.988 42.913 42.059 -0.223 0.000 1.134 63 L HN 0.604 nan 8.230 nan 0.000 0.478 64 K N 0.610 120.678 120.400 -0.552 0.000 2.468 64 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 64 K C -1.790 174.393 176.600 -0.695 0.000 0.932 64 K CA -0.479 55.551 56.287 -0.428 0.000 0.794 64 K CB 1.982 34.392 32.500 -0.150 0.000 1.241 64 K HN 0.362 nan 8.250 nan 0.000 0.428 65 Y N -0.487 119.864 120.300 0.085 0.000 2.705 65 Y HA 0.521 5.071 4.550 -0.000 0.000 0.332 65 Y C 0.663 176.599 175.900 0.060 0.000 1.157 65 Y CA -1.077 57.079 58.100 0.093 0.000 1.091 65 Y CB 1.427 39.989 38.460 0.170 0.000 1.301 65 Y HN 0.662 nan 8.280 nan 0.000 0.488 66 G N 0.489 109.429 108.800 0.234 0.000 2.522 66 G HA2 0.544 4.504 3.960 -0.000 0.000 0.304 66 G HA3 0.544 4.504 3.960 -0.000 0.000 0.304 66 G C -2.678 172.274 174.900 0.088 0.000 1.210 66 G CA -1.710 43.466 45.100 0.127 0.000 0.960 66 G HN 0.373 nan 8.290 nan 0.000 0.497 67 P HA 0.074 nan 4.420 nan 0.000 0.268 67 P C 0.201 177.496 177.300 -0.008 0.000 1.208 67 P CA -0.303 62.810 63.100 0.022 0.000 0.777 67 P CB 1.019 32.733 31.700 0.022 0.000 0.875 68 R N 1.841 122.321 120.500 -0.033 0.000 2.924 68 R HA 0.076 4.416 4.340 -0.000 0.000 0.272 68 R C 0.379 176.654 176.300 -0.043 0.000 1.012 68 R CA 0.461 56.522 56.100 -0.065 0.000 1.171 68 R CB 0.357 30.620 30.300 -0.062 0.000 1.086 68 R HN 0.531 nan 8.270 nan 0.000 0.489 69 R N 0.777 121.246 120.500 -0.051 0.000 2.771 69 R HA 0.256 4.596 4.340 -0.000 0.000 0.274 69 R C -0.978 175.307 176.300 -0.026 0.000 0.987 69 R CA -1.109 54.974 56.100 -0.028 0.000 0.908 69 R CB 1.630 31.917 30.300 -0.020 0.000 1.213 69 R HN 0.504 nan 8.270 nan 0.000 0.468 70 Q N 0.645 120.437 119.800 -0.014 0.000 2.260 70 Q HA 0.532 4.872 4.340 -0.000 0.000 0.242 70 Q C 0.619 176.614 176.000 -0.009 0.000 0.932 70 Q CA 0.077 55.873 55.803 -0.012 0.000 0.891 70 Q CB 1.673 30.407 28.738 -0.006 0.000 1.222 70 Q HN 0.882 nan 8.270 nan 0.000 0.453 71 G N 1.625 110.419 108.800 -0.010 0.000 2.566 71 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.599 71 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.599 71 G C -2.774 172.120 174.900 -0.010 0.000 1.292 71 G CA -1.135 43.961 45.100 -0.007 0.000 0.922 71 G HN 0.473 nan 8.290 nan 0.000 0.514 72 P HA 0.465 nan 4.420 nan 0.000 0.274 72 P C -0.148 177.144 177.300 -0.012 0.000 1.246 72 P CA 0.921 64.015 63.100 -0.009 0.000 0.795 72 P CB 0.492 32.189 31.700 -0.004 0.000 1.006 73 D N 0.722 121.112 120.400 -0.017 0.000 3.278 73 D HA -0.117 4.523 4.640 -0.000 0.000 0.233 73 D C -1.362 174.915 176.300 -0.040 0.000 1.149 73 D CA 0.195 54.182 54.000 -0.022 0.000 0.957 73 D CB -0.416 40.383 40.800 -0.002 0.000 0.913 73 D HN 0.231 nan 8.370 nan 0.000 0.409 74 P HA -0.109 nan 4.420 nan 0.000 0.229 74 P C 0.153 177.366 177.300 -0.144 0.000 1.160 74 P CA 0.155 63.206 63.100 -0.083 0.000 0.777 74 P CB 0.124 31.776 31.700 -0.079 0.000 0.814 75 R N 2.264 122.641 120.500 -0.205 0.000 2.560 75 R HA -0.050 4.290 4.340 -0.000 0.000 0.296 75 R C -1.624 174.460 176.300 -0.361 0.000 0.873 75 R CA -0.540 55.298 56.100 -0.436 0.000 1.140 75 R CB -0.972 29.127 30.300 -0.336 0.000 0.875 75 R HN 0.331 nan 8.270 nan 0.000 0.419 76 P HA -0.149 nan 4.420 nan 0.000 0.271 76 P C -0.407 176.906 177.300 0.021 0.000 1.233 76 P CA 0.166 63.163 63.100 -0.172 0.000 0.795 76 P CB 0.564 32.176 31.700 -0.146 0.000 0.936 77 E N 0.232 120.487 120.200 0.092 0.000 2.349 77 E HA 0.058 4.408 4.350 -0.000 0.000 0.265 77 E C -0.090 176.605 176.600 0.158 0.000 1.064 77 E CA -0.561 55.915 56.400 0.127 0.000 0.886 77 E CB 0.535 30.304 29.700 0.116 0.000 1.036 77 E HN 0.294 nan 8.360 nan 0.000 0.413 78 Q N 1.623 121.449 119.800 0.044 0.000 2.306 78 Q HA 0.116 4.456 4.340 -0.000 0.000 0.241 78 Q C 0.607 176.446 176.000 -0.268 0.000 0.948 78 Q CA -0.124 55.668 55.803 -0.018 0.000 0.886 78 Q CB 1.949 30.620 28.738 -0.112 0.000 1.227 78 Q HN 0.490 nan 8.270 nan 0.000 0.457 79 V N 1.446 121.303 119.914 -0.095 0.000 2.685 79 V HA 0.015 4.135 4.120 -0.000 0.000 0.244 79 V C 0.836 177.010 176.094 0.132 0.000 1.054 79 V CA 0.900 63.203 62.300 0.006 0.000 1.076 79 V CB 0.299 32.147 31.823 0.042 0.000 0.725 79 V HN 0.556 nan 8.190 nan 0.000 0.467 80 I N 0.222 120.805 120.570 0.021 0.000 2.377 80 I HA 0.251 4.421 4.170 -0.000 0.000 0.282 80 I C 0.995 177.060 176.117 -0.086 0.000 1.091 80 I CA -0.199 61.100 61.300 -0.003 0.000 1.207 80 I CB 0.678 38.610 38.000 -0.115 0.000 1.429 80 I HN 0.231 nan 8.210 nan 0.000 0.491 81 H N 1.766 120.825 119.070 -0.019 0.000 2.428 81 H HA 0.018 4.574 4.556 -0.000 0.000 0.296 81 H C 0.270 175.448 175.328 -0.251 0.000 1.062 81 H CA 0.985 56.994 56.048 -0.066 0.000 1.350 81 H CB -0.069 29.716 29.762 0.038 0.000 1.403 81 H HN 0.579 nan 8.280 nan 0.000 0.533 82 H N -1.096 117.694 119.070 -0.467 0.000 3.026 82 H HA 0.443 4.999 4.556 -0.000 0.000 0.352 82 H C -1.893 173.063 175.328 -0.619 0.000 1.090 82 H CA -1.215 54.390 56.048 -0.739 0.000 1.268 82 H CB 1.197 29.976 29.762 -1.638 0.000 1.816 82 H HN 0.093 nan 8.280 nan 0.000 0.518 83 I N 4.627 124.667 120.570 -0.883 0.000 2.586 83 I HA 0.502 4.672 4.170 -0.000 0.000 0.288 83 I C -1.813 173.933 176.117 -0.619 0.000 1.147 83 I CA -0.205 60.708 61.300 -0.644 0.000 1.047 83 I CB 1.104 38.851 38.000 -0.423 0.000 1.244 83 I HN 0.737 nan 8.210 nan 0.000 0.429 84 R N 6.109 126.313 120.500 -0.492 0.000 2.584 84 R HA 0.516 4.856 4.340 -0.000 0.000 0.276 84 R C -1.213 174.992 176.300 -0.160 0.000 1.046 84 R CA -0.909 55.005 56.100 -0.309 0.000 0.906 84 R CB 1.560 31.683 30.300 -0.294 0.000 1.215 84 R HN 0.756 nan 8.270 nan 0.000 0.449 85 R N 4.865 125.297 120.500 -0.115 0.000 2.401 85 R HA 0.097 4.437 4.340 -0.000 0.000 0.299 85 R C 0.762 177.035 176.300 -0.045 0.000 1.064 85 R CA -0.177 55.881 56.100 -0.071 0.000 1.000 85 R CB 0.490 30.756 30.300 -0.056 0.000 0.973 85 R HN 0.597 nan 8.270 nan 0.000 0.438 86 I N 1.529 122.078 120.570 -0.034 0.000 2.405 86 I HA -0.055 4.115 4.170 -0.000 0.000 0.236 86 I C 0.983 177.077 176.117 -0.038 0.000 1.071 86 I CA 0.896 62.182 61.300 -0.023 0.000 1.398 86 I CB -0.854 37.136 38.000 -0.017 0.000 1.162 86 I HN 0.511 nan 8.210 nan 0.000 0.432 87 S N 1.592 117.258 115.700 -0.055 0.000 2.537 87 S HA 0.335 4.805 4.470 -0.000 0.000 0.275 87 S C -0.319 174.250 174.600 -0.052 0.000 1.272 87 S CA -0.404 57.746 58.200 -0.083 0.000 1.050 87 S CB 0.355 63.467 63.200 -0.148 0.000 0.961 87 S HN 0.173 nan 8.310 nan 0.000 0.496 88 K N 4.345 124.719 120.400 -0.044 0.000 2.444 88 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 88 K C -2.103 174.485 176.600 -0.019 0.000 0.993 88 K CA -2.250 54.022 56.287 -0.024 0.000 0.847 88 K CB 1.314 33.803 32.500 -0.018 0.000 1.340 88 K HN 0.235 nan 8.250 nan 0.000 0.446 89 P HA -0.192 nan 4.420 nan 0.000 0.221 89 P C 0.997 178.298 177.300 0.002 0.000 1.145 89 P CA 1.321 64.420 63.100 -0.002 0.000 0.795 89 P CB 0.128 31.827 31.700 -0.001 0.000 0.775 90 G N 0.393 109.192 108.800 -0.001 0.000 2.434 90 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.214 90 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.214 90 G C 0.976 175.880 174.900 0.007 0.000 1.202 90 G CA 0.128 45.229 45.100 0.003 0.000 0.788 90 G HN 0.286 nan 8.290 nan 0.000 0.539 91 R N 0.432 120.932 120.500 0.001 0.000 2.507 91 R HA 0.241 4.581 4.340 -0.000 0.000 0.298 91 R C -0.579 175.709 176.300 -0.019 0.000 1.087 91 R CA -0.712 55.391 56.100 0.005 0.000 0.917 91 R CB 0.975 31.278 30.300 0.005 0.000 1.173 91 R HN 0.097 nan 8.270 nan 0.000 0.472 92 R N 1.999 122.492 120.500 -0.012 0.000 2.637 92 R HA 0.406 4.746 4.340 -0.000 0.000 0.269 92 R C -0.238 175.933 176.300 -0.214 0.000 1.089 92 R CA -0.673 55.355 56.100 -0.120 0.000 1.177 92 R CB 0.642 30.918 30.300 -0.040 0.000 1.091 92 R HN 0.292 nan 8.270 nan 0.000 0.540 93 V N 1.958 121.582 119.914 -0.482 0.000 2.638 93 V HA 0.382 4.502 4.120 -0.000 0.000 0.306 93 V C -1.360 174.304 176.094 -0.717 0.000 1.052 93 V CA -0.781 61.282 62.300 -0.395 0.000 0.885 93 V CB 1.531 33.242 31.823 -0.187 0.000 0.999 93 V HN 0.583 nan 8.190 nan 0.000 0.424 94 Y N 3.302 123.612 120.300 0.017 0.000 2.391 94 Y HA 0.747 5.297 4.550 -0.000 0.000 0.341 94 Y C -0.124 175.787 175.900 0.017 0.000 0.965 94 Y CA -1.116 56.994 58.100 0.016 0.000 1.067 94 Y CB 2.356 40.823 38.460 0.011 0.000 1.199 94 Y HN 0.505 nan 8.280 nan 0.000 0.450 95 V N -0.143 119.852 119.914 0.135 0.000 2.638 95 V HA 0.981 5.101 4.120 -0.000 0.000 0.306 95 V C 0.082 176.225 176.094 0.081 0.000 1.052 95 V CA -0.869 61.483 62.300 0.088 0.000 0.885 95 V CB 1.353 33.207 31.823 0.051 0.000 0.999 95 V HN 0.927 nan 8.190 nan 0.000 0.424 96 G N 1.608 110.446 108.800 0.065 0.000 2.503 96 G HA2 0.390 4.350 3.960 -0.000 0.000 0.257 96 G HA3 0.390 4.350 3.960 -0.000 0.000 0.257 96 G C 0.865 175.790 174.900 0.041 0.000 1.214 96 G CA 0.133 45.263 45.100 0.050 0.000 0.839 96 G HN 1.439 nan 8.290 nan 0.000 0.559 97 V N 1.340 121.276 119.914 0.036 0.000 2.313 97 V HA -0.289 3.831 4.120 -0.000 0.000 0.253 97 V C 2.729 178.839 176.094 0.027 0.000 1.070 97 V CA 3.067 65.386 62.300 0.031 0.000 1.057 97 V CB -0.451 31.387 31.823 0.027 0.000 0.653 97 V HN 0.902 nan 8.190 nan 0.000 0.450 98 K N -0.583 119.831 120.400 0.024 0.000 2.155 98 K HA -0.127 4.193 4.320 -0.000 0.000 0.203 98 K C 1.951 178.564 176.600 0.021 0.000 1.052 98 K CA 1.726 58.025 56.287 0.020 0.000 0.948 98 K CB -0.285 32.225 32.500 0.018 0.000 0.728 98 K HN 0.563 nan 8.250 nan 0.000 0.448 99 E N 1.314 121.529 120.200 0.026 0.000 2.158 99 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 99 E C 0.383 176.999 176.600 0.026 0.000 0.982 99 E CA -0.127 56.288 56.400 0.026 0.000 0.823 99 E CB -0.044 29.676 29.700 0.033 0.000 0.766 99 E HN 0.205 nan 8.360 nan 0.000 0.468 100 I N 3.293 123.880 120.570 0.029 0.000 3.248 100 I HA -0.172 3.998 4.170 -0.000 0.000 0.344 100 I C -2.015 174.117 176.117 0.025 0.000 1.190 100 I CA -0.609 60.709 61.300 0.030 0.000 1.489 100 I CB -0.192 37.827 38.000 0.032 0.000 1.285 100 I HN -0.105 nan 8.210 nan 0.000 0.516 101 P HA 0.168 nan 4.420 nan 0.000 0.273 101 P C -0.889 176.424 177.300 0.023 0.000 1.250 101 P CA -0.285 62.830 63.100 0.025 0.000 0.793 101 P CB 0.557 32.278 31.700 0.034 0.000 1.011 102 R N 0.414 120.921 120.500 0.012 0.000 2.651 102 R HA 0.310 4.650 4.340 -0.000 0.000 0.282 102 R C -1.081 175.212 176.300 -0.013 0.000 1.565 102 R CA -0.534 55.568 56.100 0.002 0.000 1.661 102 R CB -0.377 29.917 30.300 -0.011 0.000 1.189 102 R HN 0.135 nan 8.270 nan 0.000 0.621 103 V N 2.617 122.539 119.914 0.014 0.000 2.644 103 V HA -0.085 4.035 4.120 -0.000 0.000 0.305 103 V C 0.905 176.937 176.094 -0.103 0.000 1.053 103 V CA 0.246 62.544 62.300 -0.004 0.000 1.186 103 V CB 0.050 31.940 31.823 0.113 0.000 0.895 103 V HN 0.682 nan 8.190 nan 0.000 0.490 104 R N 3.669 124.002 120.500 -0.277 0.000 2.939 104 R HA -0.203 4.137 4.340 -0.000 0.000 0.255 104 R C 0.725 176.901 176.300 -0.207 0.000 0.882 104 R CA 0.712 56.582 56.100 -0.383 0.000 0.658 104 R CB -1.516 28.490 30.300 -0.491 0.000 1.447 104 R HN 0.797 nan 8.270 nan 0.000 0.506 105 R N 0.484 120.887 120.500 -0.162 0.000 2.719 105 R HA -0.277 4.063 4.340 -0.000 0.000 0.213 105 R C 1.371 177.627 176.300 -0.073 0.000 0.770 105 R CA 2.412 58.451 56.100 -0.102 0.000 0.522 105 R CB -1.529 28.709 30.300 -0.103 0.000 1.198 105 R HN 1.180 nan 8.270 nan 0.000 0.516 106 G N -1.589 107.178 108.800 -0.056 0.000 2.397 106 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.211 106 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.211 106 G C 0.919 175.812 174.900 -0.011 0.000 1.077 106 G CA 0.064 45.148 45.100 -0.027 0.000 0.649 106 G HN 0.299 nan 8.290 nan 0.000 0.511 107 L N 1.674 122.880 121.223 -0.029 0.000 2.017 107 L HA 0.228 4.568 4.340 -0.000 0.000 0.208 107 L C 2.096 179.020 176.870 0.090 0.000 1.073 107 L CA 1.293 56.139 54.840 0.011 0.000 0.745 107 L CB -0.774 41.273 42.059 -0.019 0.000 0.894 107 L HN 0.483 nan 8.230 nan 0.000 0.432 108 G N -0.390 108.464 108.800 0.089 0.000 2.420 108 G HA2 0.412 4.372 3.960 -0.000 0.000 0.284 108 G HA3 0.412 4.372 3.960 -0.000 0.000 0.284 108 G C -0.595 174.442 174.900 0.229 0.000 1.177 108 G CA -0.478 44.773 45.100 0.253 0.000 0.841 108 G HN 0.025 nan 8.290 nan 0.000 0.527 109 I N 0.550 121.316 120.570 0.327 0.000 2.834 109 I HA 0.612 4.782 4.170 -0.000 0.000 0.305 109 I C 0.148 176.380 176.117 0.192 0.000 1.008 109 I CA -0.872 60.577 61.300 0.248 0.000 1.273 109 I CB 1.778 39.978 38.000 0.335 0.000 1.432 109 I HN 0.514 nan 8.210 nan 0.000 0.557 110 A N 7.614 130.512 122.820 0.131 0.000 2.872 110 A HA 0.438 4.758 4.320 -0.000 0.000 0.305 110 A C -0.510 177.112 177.584 0.065 0.000 1.171 110 A CA -0.510 51.583 52.037 0.095 0.000 0.782 110 A CB -0.063 18.991 19.000 0.090 0.000 1.329 110 A HN 0.600 nan 8.150 nan 0.000 0.432 111 I N 2.252 122.850 120.570 0.047 0.000 2.932 111 I HA 0.222 4.392 4.170 -0.000 0.000 0.295 111 I C 0.236 176.370 176.117 0.029 0.000 1.227 111 I CA 0.755 62.072 61.300 0.029 0.000 1.429 111 I CB 0.524 38.521 38.000 -0.005 0.000 1.339 111 I HN 0.673 nan 8.210 nan 0.000 0.589 112 L N 2.451 123.698 121.223 0.039 0.000 2.592 112 L HA 0.501 4.841 4.340 -0.000 0.000 0.258 112 L C -0.818 176.097 176.870 0.075 0.000 0.926 112 L CA -0.685 54.186 54.840 0.051 0.000 0.885 112 L CB 1.857 43.943 42.059 0.044 0.000 1.380 112 L HN 0.474 nan 8.230 nan 0.000 0.415 113 S N 1.722 117.486 115.700 0.106 0.000 2.513 113 S HA 0.797 5.267 4.470 -0.000 0.000 0.276 113 S C 0.006 174.670 174.600 0.107 0.000 1.254 113 S CA 0.511 58.794 58.200 0.138 0.000 1.053 113 S CB 0.662 63.986 63.200 0.207 0.000 0.958 113 S HN 0.952 nan 8.310 nan 0.000 0.491 114 T N 0.718 115.329 114.554 0.094 0.000 2.887 114 T HA 0.429 4.779 4.350 -0.000 0.000 0.292 114 T C 1.067 175.806 174.700 0.065 0.000 1.087 114 T CA -0.224 61.922 62.100 0.077 0.000 1.009 114 T CB 0.979 69.885 68.868 0.063 0.000 1.203 114 T HN 0.606 nan 8.240 nan 0.000 0.518 115 S N -0.630 115.101 115.700 0.051 0.000 2.584 115 S HA 0.019 4.489 4.470 -0.000 0.000 0.240 115 S C 0.700 175.322 174.600 0.037 0.000 0.975 115 S CA 0.315 58.538 58.200 0.038 0.000 0.949 115 S CB -0.642 62.574 63.200 0.027 0.000 0.761 115 S HN 0.694 nan 8.310 nan 0.000 0.536 116 K N 1.759 122.185 120.400 0.043 0.000 3.122 116 K HA 0.451 4.771 4.320 -0.000 0.000 0.193 116 K C 0.724 177.353 176.600 0.049 0.000 1.141 116 K CA 0.044 56.355 56.287 0.040 0.000 0.975 116 K CB 0.436 32.957 32.500 0.035 0.000 1.173 116 K HN 0.431 nan 8.250 nan 0.000 0.546 117 G N 0.186 109.020 108.800 0.058 0.000 2.752 117 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.234 117 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.234 117 G C -0.319 174.631 174.900 0.083 0.000 1.367 117 G CA -0.557 44.585 45.100 0.071 0.000 0.879 117 G HN 0.160 nan 8.290 nan 0.000 0.563 118 V N 0.002 119.967 119.914 0.084 0.000 2.432 118 V HA 0.745 4.865 4.120 -0.000 0.000 0.275 118 V C 0.865 176.988 176.094 0.049 0.000 1.043 118 V CA -0.353 61.992 62.300 0.075 0.000 0.925 118 V CB 0.644 32.497 31.823 0.050 0.000 0.985 118 V HN 0.793 nan 8.190 nan 0.000 0.466 119 L N 3.140 124.392 121.223 0.049 0.000 2.250 119 L HA 0.825 5.165 4.340 -0.000 0.000 0.252 119 L C 0.368 177.264 176.870 0.045 0.000 1.054 119 L CA -0.729 54.137 54.840 0.044 0.000 0.856 119 L CB 2.435 44.521 42.059 0.045 0.000 1.443 119 L HN 0.740 nan 8.230 nan 0.000 0.427 120 T N -4.290 110.293 114.554 0.048 0.000 2.937 120 T HA 0.226 4.576 4.350 -0.000 0.000 0.283 120 T C 0.543 175.275 174.700 0.053 0.000 1.012 120 T CA -0.332 61.802 62.100 0.057 0.000 0.997 120 T CB 1.391 70.300 68.868 0.069 0.000 1.136 120 T HN 0.738 nan 8.240 nan 0.000 0.551 121 D N 1.285 121.719 120.400 0.057 0.000 2.182 121 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 121 D C 1.893 178.218 176.300 0.041 0.000 0.999 121 D CA 1.217 55.246 54.000 0.048 0.000 0.850 121 D CB -0.596 40.233 40.800 0.049 0.000 0.994 121 D HN 0.601 nan 8.370 nan 0.000 0.450 122 R N 0.881 121.406 120.500 0.041 0.000 2.159 122 R HA -0.224 4.116 4.340 -0.000 0.000 0.252 122 R C 2.557 178.875 176.300 0.030 0.000 1.144 122 R CA 2.058 58.177 56.100 0.032 0.000 0.961 122 R CB -0.372 29.947 30.300 0.031 0.000 0.877 122 R HN 0.492 nan 8.270 nan 0.000 0.444 123 E N -0.435 119.785 120.200 0.034 0.000 2.012 123 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 123 E C 1.874 178.492 176.600 0.031 0.000 1.007 123 E CA 1.473 57.892 56.400 0.032 0.000 0.816 123 E CB -0.156 29.565 29.700 0.035 0.000 0.762 123 E HN 0.415 nan 8.360 nan 0.000 0.451 124 A N 0.727 123.568 122.820 0.035 0.000 2.172 124 A HA -0.127 4.192 4.320 -0.000 0.000 0.216 124 A C 1.956 179.558 177.584 0.031 0.000 1.154 124 A CA 0.853 52.911 52.037 0.035 0.000 0.701 124 A CB -0.311 18.714 19.000 0.041 0.000 0.789 124 A HN 0.079 nan 8.150 nan 0.000 0.465 125 R N -0.198 120.320 120.500 0.029 0.000 2.153 125 R HA -0.031 4.309 4.340 -0.000 0.000 0.218 125 R C 2.097 178.410 176.300 0.022 0.000 1.072 125 R CA 1.380 57.495 56.100 0.025 0.000 0.990 125 R CB -0.128 30.187 30.300 0.024 0.000 0.889 125 R HN 0.533 nan 8.270 nan 0.000 0.452 126 K N -0.005 120.408 120.400 0.022 0.000 2.296 126 K HA -0.018 4.302 4.320 -0.000 0.000 0.200 126 K C 1.154 177.765 176.600 0.019 0.000 1.048 126 K CA 0.580 56.878 56.287 0.019 0.000 0.966 126 K CB 0.332 32.843 32.500 0.018 0.000 0.754 126 K HN 0.133 nan 8.250 nan 0.000 0.466 127 L N 0.672 121.908 121.223 0.022 0.000 2.607 127 L HA 0.181 4.521 4.340 -0.000 0.000 0.228 127 L C 0.770 177.652 176.870 0.021 0.000 1.123 127 L CA 1.105 55.958 54.840 0.021 0.000 0.890 127 L CB -0.451 41.623 42.059 0.024 0.000 1.103 127 L HN 0.490 nan 8.230 nan 0.000 0.468 128 G N 1.479 110.292 108.800 0.021 0.000 2.295 128 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.287 128 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.287 128 G C 0.162 175.076 174.900 0.023 0.000 1.055 128 G CA 0.593 45.706 45.100 0.020 0.000 0.922 128 G HN 0.386 nan 8.290 nan 0.000 0.503 129 V N -2.751 117.179 119.914 0.028 0.000 3.078 129 V HA 1.081 5.201 4.120 -0.000 0.000 0.311 129 V C 0.413 176.531 176.094 0.040 0.000 1.138 129 V CA 0.028 62.347 62.300 0.033 0.000 1.007 129 V CB 2.191 34.034 31.823 0.034 0.000 1.045 129 V HN 1.510 nan 8.190 nan 0.000 0.432 130 G N -0.462 108.366 108.800 0.047 0.000 2.730 130 G HA2 0.976 4.936 3.960 -0.000 0.000 0.289 130 G HA3 0.976 4.936 3.960 -0.000 0.000 0.289 130 G C -0.332 174.615 174.900 0.078 0.000 1.341 130 G CA -0.331 44.805 45.100 0.059 0.000 0.932 130 G HN 1.816 nan 8.290 nan 0.000 0.481 131 G N -1.383 107.476 108.800 0.099 0.000 2.435 131 G HA2 0.441 4.401 3.960 -0.000 0.000 0.296 131 G HA3 0.441 4.401 3.960 -0.000 0.000 0.296 131 G C -1.342 173.646 174.900 0.145 0.000 1.240 131 G CA -0.564 44.620 45.100 0.139 0.000 0.872 131 G HN 0.691 nan 8.290 nan 0.000 0.480 132 E N -0.085 120.193 120.200 0.130 0.000 2.316 132 E HA 0.366 4.716 4.350 -0.000 0.000 0.275 132 E C -0.483 176.092 176.600 -0.042 0.000 1.029 132 E CA -0.411 55.949 56.400 -0.066 0.000 0.871 132 E CB 0.915 30.575 29.700 -0.066 0.000 1.022 132 E HN 0.394 nan 8.360 nan 0.000 0.418 133 L N 6.250 127.412 121.223 -0.101 0.000 2.290 133 L HA 0.105 4.445 4.340 -0.000 0.000 0.284 133 L C 0.817 177.666 176.870 -0.035 0.000 1.078 133 L CA -0.623 54.192 54.840 -0.042 0.000 0.815 133 L CB 0.645 42.676 42.059 -0.046 0.000 1.162 133 L HN 0.756 nan 8.230 nan 0.000 0.435 134 I N 3.429 124.002 120.570 0.004 0.000 2.556 134 I HA 0.012 4.182 4.170 -0.000 0.000 0.251 134 I C 0.932 177.039 176.117 -0.017 0.000 1.105 134 I CA 0.784 62.092 61.300 0.014 0.000 1.436 134 I CB -0.748 37.268 38.000 0.027 0.000 1.139 134 I HN 0.797 nan 8.210 nan 0.000 0.438 135 C N -0.101 119.186 119.300 -0.022 0.000 3.299 135 C HA 0.618 5.078 4.460 -0.000 0.000 0.350 135 C C -1.347 173.635 174.990 -0.013 0.000 1.794 135 C CA -0.868 58.127 59.018 -0.038 0.000 1.114 135 C CB 1.407 29.098 27.740 -0.082 0.000 2.072 135 C HN 0.539 nan 8.230 nan 0.000 0.406 136 E N 0.219 120.401 120.200 -0.031 0.000 2.375 136 E HA 0.751 5.101 4.350 -0.000 0.000 0.280 136 E C -1.850 174.720 176.600 -0.050 0.000 0.972 136 E CA -0.782 55.641 56.400 0.039 0.000 0.782 136 E CB 2.108 31.901 29.700 0.156 0.000 1.229 136 E HN 0.963 nan 8.360 nan 0.000 0.439 137 V N 2.219 122.130 119.914 -0.006 0.000 2.808 137 V HA 0.660 4.780 4.120 -0.000 0.000 0.308 137 V C -0.837 175.283 176.094 0.043 0.000 1.099 137 V CA -0.539 61.607 62.300 -0.257 0.000 0.920 137 V CB 1.304 32.718 31.823 -0.683 0.000 1.014 137 V HN 0.838 nan 8.190 nan 0.000 0.425 138 W N 0.000 121.253 121.300 -0.078 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.446 57.345 0.168 0.000 1.226 138 W CB 0.000 29.531 29.460 0.118 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535