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 2wri_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 0.006 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 2.310 123.537 121.223 0.007 0.000 3.419 2 L HA -0.252 4.088 4.340 -0.000 0.000 0.579 2 L C 1.477 178.351 176.870 0.006 0.000 1.012 2 L CA 0.940 55.785 54.840 0.008 0.000 1.160 2 L CB -0.961 41.106 42.059 0.013 0.000 1.111 2 L HN 0.774 nan 8.230 nan 0.000 0.659 3 T N -2.260 112.296 114.554 0.003 0.000 2.833 3 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 3 T C 0.615 175.318 174.700 0.004 0.000 1.054 3 T CA 1.345 63.446 62.100 0.002 0.000 1.135 3 T CB 0.069 68.937 68.868 -0.000 0.000 0.869 3 T HN 0.640 nan 8.240 nan 0.000 0.466 4 D N 1.069 121.472 120.400 0.006 0.000 2.336 4 D HA 0.387 5.027 4.640 -0.000 0.000 0.248 4 D C -2.216 174.095 176.300 0.018 0.000 1.326 4 D CA -2.207 51.800 54.000 0.013 0.000 0.973 4 D CB 1.658 42.463 40.800 0.008 0.000 1.255 4 D HN -0.161 nan 8.370 nan 0.000 0.558 5 P HA -0.217 nan 4.420 nan 0.000 0.216 5 P C 1.377 178.693 177.300 0.027 0.000 1.167 5 P CA 0.893 64.015 63.100 0.036 0.000 0.914 5 P CB 0.245 31.980 31.700 0.058 0.000 0.793 6 I N -0.001 120.598 120.570 0.048 0.000 2.053 6 I HA -0.302 3.868 4.170 -0.000 0.000 0.236 6 I C 2.436 178.539 176.117 -0.023 0.000 1.038 6 I CA 2.103 63.412 61.300 0.015 0.000 1.304 6 I CB -1.712 36.325 38.000 0.061 0.000 1.023 6 I HN -0.111 nan 8.210 nan 0.000 0.395 7 A N -0.401 122.409 122.820 -0.018 0.000 2.054 7 A HA -0.369 3.951 4.320 -0.000 0.000 0.223 7 A C 2.034 179.592 177.584 -0.044 0.000 1.169 7 A CA 2.601 54.615 52.037 -0.038 0.000 0.655 7 A CB -1.178 17.804 19.000 -0.029 0.000 0.812 7 A HN 0.617 nan 8.150 nan 0.000 0.462 8 D N -1.410 118.973 120.400 -0.029 0.000 2.120 8 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 8 D C 1.979 178.255 176.300 -0.039 0.000 0.972 8 D CA 1.458 55.441 54.000 -0.028 0.000 0.837 8 D CB -0.237 40.557 40.800 -0.008 0.000 0.989 8 D HN 0.421 nan 8.370 nan 0.000 0.469 9 M N -0.109 119.468 119.600 -0.039 0.000 2.108 9 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 9 M C 1.866 178.118 176.300 -0.080 0.000 1.066 9 M CA 1.326 56.594 55.300 -0.054 0.000 1.107 9 M CB -0.113 32.449 32.600 -0.064 0.000 1.356 9 M HN 0.148 nan 8.290 nan 0.000 0.406 10 L N -0.534 120.633 121.223 -0.094 0.000 2.042 10 L HA -0.226 4.113 4.340 -0.000 0.000 0.210 10 L C 2.388 179.185 176.870 -0.121 0.000 1.076 10 L CA 1.747 56.513 54.840 -0.123 0.000 0.749 10 L CB -1.130 40.849 42.059 -0.134 0.000 0.893 10 L HN 0.343 nan 8.230 nan 0.000 0.432 11 T N -0.639 113.856 114.554 -0.099 0.000 2.674 11 T HA -0.167 4.183 4.350 -0.000 0.000 0.265 11 T C 1.918 176.567 174.700 -0.086 0.000 1.039 11 T CA 1.172 63.217 62.100 -0.093 0.000 1.150 11 T CB -0.190 68.635 68.868 -0.071 0.000 0.864 11 T HN 0.278 nan 8.240 nan 0.000 0.427 12 R N 0.518 120.974 120.500 -0.073 0.000 2.303 12 R HA -0.022 4.318 4.340 -0.000 0.000 0.225 12 R C 1.922 178.175 176.300 -0.078 0.000 1.114 12 R CA 0.699 56.757 56.100 -0.070 0.000 1.007 12 R CB -0.295 29.969 30.300 -0.060 0.000 0.861 12 R HN 0.376 nan 8.270 nan 0.000 0.471 13 I N -0.062 120.454 120.570 -0.090 0.000 2.494 13 I HA -0.112 4.058 4.170 -0.000 0.000 0.250 13 I C 2.460 178.514 176.117 -0.105 0.000 1.112 13 I CA 0.869 62.112 61.300 -0.096 0.000 1.438 13 I CB -0.848 37.085 38.000 -0.112 0.000 1.111 13 I HN 0.136 nan 8.210 nan 0.000 0.431 14 R N 1.447 121.874 120.500 -0.121 0.000 2.075 14 R HA -0.157 4.183 4.340 -0.000 0.000 0.230 14 R C 1.993 178.228 176.300 -0.108 0.000 1.140 14 R CA 1.745 57.768 56.100 -0.129 0.000 0.928 14 R CB -0.134 30.081 30.300 -0.142 0.000 0.834 14 R HN 0.284 nan 8.270 nan 0.000 0.429 15 N N 0.360 119.003 118.700 -0.095 0.000 2.322 15 N HA -0.192 4.548 4.740 -0.000 0.000 0.189 15 N C 1.300 176.759 175.510 -0.085 0.000 1.012 15 N CA 1.522 54.521 53.050 -0.085 0.000 0.880 15 N CB -0.192 38.252 38.487 -0.072 0.000 0.967 15 N HN 0.374 nan 8.380 nan 0.000 0.439 16 A N 0.090 122.864 122.820 -0.077 0.000 1.924 16 A HA -0.017 4.303 4.320 -0.000 0.000 0.211 16 A C 2.286 179.842 177.584 -0.046 0.000 1.198 16 A CA 1.450 53.452 52.037 -0.058 0.000 0.657 16 A CB -0.853 18.122 19.000 -0.043 0.000 0.852 16 A HN 0.427 nan 8.150 nan 0.000 0.454 17 T N -2.070 112.466 114.554 -0.030 0.000 2.833 17 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 17 T C 1.769 176.295 174.700 -0.290 0.000 1.054 17 T CA 1.441 63.573 62.100 0.055 0.000 1.135 17 T CB -0.315 68.579 68.868 0.043 0.000 0.869 17 T HN 0.213 nan 8.240 nan 0.000 0.466 18 R N 1.359 121.696 120.500 -0.272 0.000 2.328 18 R HA 0.132 4.472 4.340 -0.000 0.000 0.207 18 R C 1.746 177.811 176.300 -0.391 0.000 1.056 18 R CA 0.615 56.507 56.100 -0.346 0.000 1.016 18 R CB -0.561 29.632 30.300 -0.179 0.000 0.872 18 R HN 0.647 nan 8.270 nan 0.000 0.471 19 V N -4.791 114.913 119.914 -0.349 0.000 3.078 19 V HA 0.242 4.362 4.120 -0.000 0.000 0.344 19 V C -0.454 175.546 176.094 -0.156 0.000 1.409 19 V CA -0.848 61.339 62.300 -0.188 0.000 1.146 19 V CB -0.735 31.038 31.823 -0.084 0.000 1.126 19 V HN 0.293 nan 8.190 nan 0.000 0.513 20 Y N -0.481 119.689 120.300 -0.218 0.000 3.769 20 Y HA -0.291 4.259 4.550 -0.000 0.000 0.214 20 Y C 1.280 177.047 175.900 -0.222 0.000 1.142 20 Y CA 1.426 59.205 58.100 -0.534 0.000 1.543 20 Y CB -1.948 36.157 38.460 -0.591 0.000 1.467 20 Y HN 0.619 nan 8.280 nan 0.000 0.620 21 K N 0.993 121.399 120.400 0.009 0.000 2.494 21 K HA -0.059 4.261 4.320 -0.000 0.000 0.273 21 K C 1.415 178.107 176.600 0.154 0.000 0.970 21 K CA 0.746 57.064 56.287 0.052 0.000 0.963 21 K CB 0.497 33.003 32.500 0.011 0.000 0.913 21 K HN 0.443 nan 8.250 nan 0.000 0.502 22 E N 1.049 121.308 120.200 0.098 0.000 2.033 22 E HA -0.077 4.273 4.350 -0.000 0.000 0.189 22 E C -0.243 176.377 176.600 0.033 0.000 0.979 22 E CA 1.065 57.537 56.400 0.120 0.000 0.802 22 E CB 0.217 29.960 29.700 0.072 0.000 0.763 22 E HN 0.615 nan 8.360 nan 0.000 0.449 23 S N -1.902 113.744 115.700 -0.090 0.000 2.732 23 S HA 0.640 5.110 4.470 -0.000 0.000 0.293 23 S C -0.569 173.918 174.600 -0.189 0.000 1.159 23 S CA -0.493 57.549 58.200 -0.263 0.000 0.847 23 S CB 1.954 64.809 63.200 -0.574 0.000 1.169 23 S HN 0.061 nan 8.310 nan 0.000 0.501 24 T N 0.302 114.727 114.554 -0.215 0.000 3.047 24 T HA 0.486 4.836 4.350 -0.000 0.000 0.340 24 T C -2.293 172.318 174.700 -0.150 0.000 1.421 24 T CA -0.482 61.526 62.100 -0.153 0.000 1.090 24 T CB 1.328 70.133 68.868 -0.106 0.000 1.292 24 T HN 0.675 nan 8.240 nan 0.000 0.480 25 D N 1.132 121.430 120.400 -0.169 0.000 2.340 25 D HA 0.703 5.343 4.640 -0.000 0.000 0.251 25 D C -0.618 175.600 176.300 -0.137 0.000 1.080 25 D CA -0.082 53.808 54.000 -0.184 0.000 0.971 25 D CB 1.823 42.401 40.800 -0.370 0.000 1.137 25 D HN 0.416 nan 8.370 nan 0.000 0.475 26 V N 0.595 120.502 119.914 -0.012 0.000 2.882 26 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 26 V C -2.863 173.461 176.094 0.384 0.000 1.273 26 V CA -1.980 60.386 62.300 0.109 0.000 0.949 26 V CB 2.303 34.147 31.823 0.034 0.000 1.071 26 V HN 0.327 nan 8.190 nan 0.000 0.432 27 P HA 0.145 nan 4.420 nan 0.000 0.265 27 P C -0.591 176.752 177.300 0.071 0.000 1.167 27 P CA 0.842 64.059 63.100 0.195 0.000 0.760 27 P CB 0.372 32.135 31.700 0.106 0.000 0.783 28 A N 2.867 125.656 122.820 -0.052 0.000 2.310 28 A HA 0.650 4.970 4.320 -0.000 0.000 0.299 28 A C -0.013 177.559 177.584 -0.020 0.000 1.147 28 A CA 0.027 52.054 52.037 -0.017 0.000 0.818 28 A CB 0.404 19.393 19.000 -0.019 0.000 1.096 28 A HN 0.545 nan 8.150 nan 0.000 0.495 29 S N 1.298 117.000 115.700 0.003 0.000 2.533 29 S HA 0.467 4.937 4.470 -0.000 0.000 0.271 29 S C 0.420 175.044 174.600 0.041 0.000 1.143 29 S CA -0.687 57.531 58.200 0.030 0.000 0.891 29 S CB 1.462 64.701 63.200 0.065 0.000 1.105 29 S HN 0.776 nan 8.310 nan 0.000 0.468 30 R N 0.059 120.596 120.500 0.062 0.000 2.091 30 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 30 R C 1.843 178.205 176.300 0.103 0.000 1.136 30 R CA 1.945 58.086 56.100 0.068 0.000 0.959 30 R CB -0.460 29.882 30.300 0.070 0.000 0.856 30 R HN 0.702 nan 8.270 nan 0.000 0.437 31 F N 1.692 121.624 119.950 -0.030 0.000 2.095 31 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 31 F C 1.796 177.563 175.800 -0.055 0.000 1.104 31 F CA 1.720 59.700 58.000 -0.033 0.000 1.232 31 F CB -0.191 38.794 39.000 -0.025 0.000 0.987 31 F HN -0.097 nan 8.300 nan 0.000 0.475 32 K N 0.066 120.374 120.400 -0.154 0.000 2.009 32 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 32 K C 2.071 178.479 176.600 -0.321 0.000 1.049 32 K CA 1.793 57.901 56.287 -0.297 0.000 0.929 32 K CB -0.545 31.868 32.500 -0.145 0.000 0.714 32 K HN 0.331 nan 8.250 nan 0.000 0.440 33 E N 0.533 120.583 120.200 -0.250 0.000 2.301 33 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 33 E C 1.750 178.126 176.600 -0.373 0.000 1.017 33 E CA 1.138 57.314 56.400 -0.373 0.000 0.831 33 E CB 0.215 29.812 29.700 -0.171 0.000 0.742 33 E HN 0.223 nan 8.360 nan 0.000 0.491 34 E N 0.067 120.111 120.200 -0.261 0.000 2.033 34 E HA -0.140 4.209 4.350 -0.000 0.000 0.189 34 E C 2.178 178.639 176.600 -0.232 0.000 0.979 34 E CA 0.465 56.747 56.400 -0.197 0.000 0.802 34 E CB -0.165 29.452 29.700 -0.139 0.000 0.763 34 E HN 0.285 nan 8.360 nan 0.000 0.449 35 I N 1.761 122.127 120.570 -0.339 0.000 2.087 35 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 35 I C 2.680 178.687 176.117 -0.184 0.000 1.054 35 I CA 1.261 62.402 61.300 -0.265 0.000 1.311 35 I CB -1.759 36.050 38.000 -0.317 0.000 1.024 35 I HN 0.099 nan 8.210 nan 0.000 0.402 36 L N 0.030 121.099 121.223 -0.258 0.000 1.997 36 L HA -0.284 4.056 4.340 -0.000 0.000 0.216 36 L C 2.832 179.651 176.870 -0.084 0.000 1.074 36 L CA 1.863 56.563 54.840 -0.233 0.000 0.763 36 L CB -0.867 40.865 42.059 -0.545 0.000 0.890 36 L HN 0.295 nan 8.230 nan 0.000 0.434 37 R N 0.368 120.789 120.500 -0.132 0.000 2.153 37 R HA -0.238 4.102 4.340 -0.000 0.000 0.252 37 R C 2.126 178.493 176.300 0.113 0.000 1.158 37 R CA 1.910 58.100 56.100 0.151 0.000 0.975 37 R CB -0.291 30.060 30.300 0.085 0.000 0.871 37 R HN 0.424 nan 8.270 nan 0.000 0.450 38 I N 0.008 120.604 120.570 0.044 0.000 2.296 38 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 38 I C 1.996 178.177 176.117 0.108 0.000 1.087 38 I CA 0.268 61.606 61.300 0.063 0.000 1.393 38 I CB -0.251 37.774 38.000 0.041 0.000 1.093 38 I HN 0.120 nan 8.210 nan 0.000 0.421 39 L N 1.156 122.450 121.223 0.119 0.000 2.051 39 L HA -0.263 4.077 4.340 -0.000 0.000 0.214 39 L C 2.848 179.829 176.870 0.184 0.000 1.076 39 L CA 2.345 57.322 54.840 0.228 0.000 0.758 39 L CB -1.995 40.157 42.059 0.156 0.000 0.890 39 L HN 0.266 nan 8.230 nan 0.000 0.433 40 A N 0.146 123.054 122.820 0.146 0.000 1.841 40 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 40 A C 2.493 180.114 177.584 0.061 0.000 1.199 40 A CA 1.922 54.032 52.037 0.123 0.000 0.621 40 A CB -0.708 18.403 19.000 0.185 0.000 0.835 40 A HN 0.431 nan 8.150 nan 0.000 0.445 41 R N -0.648 119.891 120.500 0.065 0.000 2.249 41 R HA -0.125 4.215 4.340 -0.000 0.000 0.230 41 R C 0.679 176.976 176.300 -0.005 0.000 1.121 41 R CA 1.593 57.711 56.100 0.029 0.000 0.997 41 R CB -0.132 30.193 30.300 0.043 0.000 0.867 41 R HN 0.408 nan 8.270 nan 0.000 0.465 42 E N -0.677 119.517 120.200 -0.010 0.000 2.474 42 E HA 0.090 4.440 4.350 -0.000 0.000 0.195 42 E C 0.953 177.385 176.600 -0.281 0.000 1.039 42 E CA 0.640 56.980 56.400 -0.099 0.000 0.881 42 E CB 0.981 30.669 29.700 -0.020 0.000 0.970 42 E HN 0.620 nan 8.360 nan 0.000 0.486 43 G N 0.800 109.490 108.800 -0.183 0.000 2.217 43 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.246 43 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.246 43 G C 0.859 175.637 174.900 -0.204 0.000 0.990 43 G CA 0.221 45.194 45.100 -0.211 0.000 0.627 43 G HN 0.279 nan 8.290 nan 0.000 0.522 44 F N 1.490 121.448 119.950 0.013 0.000 2.333 44 F HA 0.277 4.803 4.527 -0.000 0.000 0.300 44 F C 1.758 177.533 175.800 -0.041 0.000 1.083 44 F CA 1.329 59.324 58.000 -0.008 0.000 1.395 44 F CB -0.100 38.897 39.000 -0.005 0.000 1.056 44 F HN 0.566 nan 8.300 nan 0.000 0.529 45 I N -4.551 116.094 120.570 0.125 0.000 3.095 45 I HA 0.355 4.525 4.170 -0.000 0.000 0.310 45 I C 0.354 176.503 176.117 0.053 0.000 1.196 45 I CA -1.018 60.325 61.300 0.071 0.000 0.985 45 I CB 2.142 40.201 38.000 0.099 0.000 1.250 45 I HN -0.372 nan 8.210 nan 0.000 0.446 46 K N 1.992 122.424 120.400 0.053 0.000 2.487 46 K HA 0.442 4.762 4.320 -0.000 0.000 0.192 46 K C 0.492 177.106 176.600 0.024 0.000 1.027 46 K CA 0.519 56.824 56.287 0.031 0.000 1.054 46 K CB 0.183 32.705 32.500 0.036 0.000 0.824 46 K HN 0.971 nan 8.250 nan 0.000 0.510 47 G N 0.602 109.463 108.800 0.102 0.000 2.357 47 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.643 47 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.643 47 G C -1.473 173.582 174.900 0.258 0.000 1.358 47 G CA -0.908 44.249 45.100 0.095 0.000 0.986 47 G HN 0.160 nan 8.290 nan 0.000 0.620 48 Y N -1.181 119.189 120.300 0.116 0.000 2.773 48 Y HA 0.931 5.481 4.550 -0.000 0.000 0.323 48 Y C -0.178 175.803 175.900 0.135 0.000 1.183 48 Y CA -0.419 57.780 58.100 0.165 0.000 1.144 48 Y CB 1.849 40.363 38.460 0.090 0.000 1.340 48 Y HN 1.190 nan 8.280 nan 0.000 0.531 49 E N -0.244 120.139 120.200 0.306 0.000 2.472 49 E HA 0.307 4.657 4.350 -0.000 0.000 0.290 49 E C -1.936 174.801 176.600 0.229 0.000 1.059 49 E CA -1.107 55.377 56.400 0.141 0.000 0.861 49 E CB 0.951 30.699 29.700 0.081 0.000 1.213 49 E HN 0.762 nan 8.360 nan 0.000 0.425 50 R N 1.561 122.168 120.500 0.177 0.000 2.421 50 R HA 0.338 4.678 4.340 -0.000 0.000 0.305 50 R C 0.489 176.866 176.300 0.129 0.000 1.039 50 R CA 0.244 56.436 56.100 0.154 0.000 1.003 50 R CB 0.663 31.032 30.300 0.114 0.000 0.959 50 R HN 0.483 nan 8.270 nan 0.000 0.427 51 V N -1.166 118.833 119.914 0.142 0.000 3.139 51 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 51 V C -0.904 175.271 176.094 0.135 0.000 1.260 51 V CA -0.861 61.516 62.300 0.129 0.000 1.064 51 V CB 2.402 34.304 31.823 0.132 0.000 1.160 51 V HN 0.652 nan 8.190 nan 0.000 0.470 52 D N -1.285 119.195 120.400 0.133 0.000 2.947 52 D HA 0.696 5.336 4.640 -0.000 0.000 0.224 52 D C -1.719 174.679 176.300 0.164 0.000 1.230 52 D CA -0.176 53.906 54.000 0.138 0.000 0.871 52 D CB 2.306 43.154 40.800 0.080 0.000 1.671 52 D HN 0.661 nan 8.370 nan 0.000 0.507 53 V N 3.431 123.490 119.914 0.242 0.000 2.488 53 V HA 0.309 4.429 4.120 -0.000 0.000 0.293 53 V C -0.470 175.729 176.094 0.176 0.000 1.027 53 V CA -0.774 61.657 62.300 0.217 0.000 0.862 53 V CB 1.566 33.560 31.823 0.285 0.000 1.008 53 V HN 0.849 nan 8.190 nan 0.000 0.428 54 D N 4.024 124.483 120.400 0.099 0.000 2.870 54 D HA -0.153 4.486 4.640 -0.000 0.000 0.228 54 D C 1.391 177.719 176.300 0.047 0.000 1.147 54 D CA 2.028 56.069 54.000 0.068 0.000 0.757 54 D CB -0.966 39.879 40.800 0.075 0.000 1.091 54 D HN 1.424 nan 8.370 nan 0.000 0.429 55 G N -0.712 108.115 108.800 0.045 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 0.298 175.198 174.900 -0.001 0.000 0.984 55 G CA 0.758 45.871 45.100 0.022 0.000 0.626 55 G HN 0.479 nan 8.290 nan 0.000 0.540 56 K N 2.507 122.900 120.400 -0.013 0.000 2.285 56 K HA 0.396 4.716 4.320 -0.000 0.000 0.286 56 K C -2.232 174.247 176.600 -0.202 0.000 1.072 56 K CA -1.656 54.565 56.287 -0.111 0.000 0.913 56 K CB 1.577 33.996 32.500 -0.136 0.000 1.067 56 K HN 0.181 nan 8.250 nan 0.000 0.479 57 P HA -0.119 nan 4.420 nan 0.000 0.263 57 P C -1.142 175.965 177.300 -0.322 0.000 1.175 57 P CA 0.767 63.773 63.100 -0.155 0.000 0.761 57 P CB 0.328 31.964 31.700 -0.108 0.000 0.794 58 Y N 0.541 120.857 120.300 0.026 0.000 2.625 58 Y HA 0.447 4.997 4.550 -0.000 0.000 0.338 58 Y C 0.097 176.021 175.900 0.040 0.000 1.123 58 Y CA -1.228 56.885 58.100 0.022 0.000 1.046 58 Y CB 1.926 40.394 38.460 0.013 0.000 1.299 58 Y HN 0.098 nan 8.280 nan 0.000 0.464 59 L N 2.163 123.540 121.223 0.257 0.000 2.329 59 L HA 0.618 4.958 4.340 -0.000 0.000 0.279 59 L C -0.628 176.327 176.870 0.143 0.000 1.014 59 L CA -0.875 54.075 54.840 0.184 0.000 0.814 59 L CB 2.073 44.199 42.059 0.111 0.000 1.257 59 L HN 0.505 nan 8.230 nan 0.000 0.424 60 R N 2.291 122.885 120.500 0.157 0.000 2.246 60 R HA 0.514 4.854 4.340 -0.000 0.000 0.332 60 R C -1.375 174.972 176.300 0.078 0.000 0.974 60 R CA -0.477 55.649 56.100 0.044 0.000 0.837 60 R CB 1.342 31.646 30.300 0.007 0.000 1.145 60 R HN 0.432 nan 8.270 nan 0.000 0.467 61 V N 6.028 125.934 119.914 -0.013 0.000 2.432 61 V HA 0.208 4.328 4.120 -0.000 0.000 0.275 61 V C -0.558 175.484 176.094 -0.086 0.000 1.043 61 V CA -0.386 61.945 62.300 0.052 0.000 0.925 61 V CB 0.760 32.595 31.823 0.019 0.000 0.985 61 V HN 0.652 nan 8.190 nan 0.000 0.466 62 Y N 4.910 125.231 120.300 0.036 0.000 2.383 62 Y HA 0.386 4.936 4.550 -0.000 0.000 0.344 62 Y C 0.386 176.272 175.900 -0.023 0.000 0.986 62 Y CA -0.707 57.401 58.100 0.013 0.000 1.175 62 Y CB 0.879 39.346 38.460 0.012 0.000 1.152 62 Y HN 0.363 nan 8.280 nan 0.000 0.511 63 L N 3.719 124.956 121.223 0.023 0.000 2.475 63 L HA 0.383 4.723 4.340 -0.000 0.000 0.253 63 L C -0.003 176.717 176.870 -0.249 0.000 1.198 63 L CA -0.371 54.379 54.840 -0.150 0.000 0.814 63 L CB 1.059 42.989 42.059 -0.215 0.000 1.134 63 L HN 0.602 nan 8.230 nan 0.000 0.478 64 K N 0.635 120.718 120.400 -0.527 0.000 2.468 64 K HA 0.524 4.844 4.320 -0.000 0.000 0.252 64 K C -1.799 174.402 176.600 -0.665 0.000 0.932 64 K CA -0.474 55.567 56.287 -0.409 0.000 0.794 64 K CB 1.965 34.379 32.500 -0.144 0.000 1.241 64 K HN 0.360 nan 8.250 nan 0.000 0.428 65 Y N -0.438 119.912 120.300 0.084 0.000 2.669 65 Y HA 0.523 5.073 4.550 -0.000 0.000 0.335 65 Y C 0.695 176.631 175.900 0.060 0.000 1.116 65 Y CA -1.043 57.112 58.100 0.092 0.000 1.081 65 Y CB 1.475 40.036 38.460 0.168 0.000 1.297 65 Y HN 0.667 nan 8.280 nan 0.000 0.484 66 G N 0.474 109.412 108.800 0.230 0.000 2.522 66 G HA2 0.539 4.499 3.960 -0.000 0.000 0.304 66 G HA3 0.539 4.499 3.960 -0.000 0.000 0.304 66 G C -2.669 172.284 174.900 0.089 0.000 1.210 66 G CA -1.687 43.489 45.100 0.127 0.000 0.960 66 G HN 0.376 nan 8.290 nan 0.000 0.497 67 P HA 0.084 nan 4.420 nan 0.000 0.268 67 P C 0.190 177.486 177.300 -0.007 0.000 1.208 67 P CA -0.313 62.800 63.100 0.023 0.000 0.777 67 P CB 1.033 32.747 31.700 0.022 0.000 0.875 68 R N 1.864 122.345 120.500 -0.031 0.000 2.924 68 R HA 0.080 4.420 4.340 -0.000 0.000 0.272 68 R C 0.368 176.643 176.300 -0.041 0.000 1.012 68 R CA 0.434 56.496 56.100 -0.063 0.000 1.171 68 R CB 0.358 30.622 30.300 -0.061 0.000 1.086 68 R HN 0.532 nan 8.270 nan 0.000 0.489 69 R N 0.789 121.259 120.500 -0.049 0.000 2.771 69 R HA 0.253 4.593 4.340 -0.000 0.000 0.274 69 R C -0.980 175.304 176.300 -0.026 0.000 0.987 69 R CA -1.106 54.977 56.100 -0.027 0.000 0.908 69 R CB 1.641 31.929 30.300 -0.020 0.000 1.213 69 R HN 0.503 nan 8.270 nan 0.000 0.468 70 Q N 0.662 120.454 119.800 -0.014 0.000 2.260 70 Q HA 0.529 4.869 4.340 -0.000 0.000 0.242 70 Q C 0.627 176.622 176.000 -0.009 0.000 0.932 70 Q CA 0.097 55.893 55.803 -0.012 0.000 0.891 70 Q CB 1.658 30.392 28.738 -0.006 0.000 1.222 70 Q HN 0.883 nan 8.270 nan 0.000 0.453 71 G N 1.627 110.421 108.800 -0.010 0.000 2.566 71 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.599 71 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.599 71 G C -2.778 172.115 174.900 -0.010 0.000 1.292 71 G CA -1.142 43.954 45.100 -0.007 0.000 0.922 71 G HN 0.472 nan 8.290 nan 0.000 0.514 72 P HA 0.462 nan 4.420 nan 0.000 0.274 72 P C -0.141 177.151 177.300 -0.012 0.000 1.246 72 P CA 0.910 64.004 63.100 -0.009 0.000 0.795 72 P CB 0.493 32.190 31.700 -0.004 0.000 1.006 73 D N 0.794 121.184 120.400 -0.017 0.000 3.205 73 D HA -0.117 4.522 4.640 -0.000 0.000 0.227 73 D C -1.372 174.904 176.300 -0.040 0.000 1.171 73 D CA 0.192 54.178 54.000 -0.023 0.000 0.929 73 D CB -0.384 40.414 40.800 -0.004 0.000 0.900 73 D HN 0.236 nan 8.370 nan 0.000 0.404 74 P HA -0.100 nan 4.420 nan 0.000 0.231 74 P C 0.152 177.367 177.300 -0.143 0.000 1.168 74 P CA 0.118 63.168 63.100 -0.082 0.000 0.779 74 P CB 0.142 31.795 31.700 -0.079 0.000 0.844 75 R N 2.321 122.699 120.500 -0.202 0.000 2.560 75 R HA -0.044 4.296 4.340 -0.000 0.000 0.296 75 R C -1.619 174.467 176.300 -0.356 0.000 0.873 75 R CA -0.561 55.281 56.100 -0.430 0.000 1.140 75 R CB -0.959 29.138 30.300 -0.338 0.000 0.875 75 R HN 0.330 nan 8.270 nan 0.000 0.419 76 P HA -0.150 nan 4.420 nan 0.000 0.271 76 P C -0.429 176.886 177.300 0.025 0.000 1.233 76 P CA 0.172 63.173 63.100 -0.166 0.000 0.795 76 P CB 0.564 32.179 31.700 -0.140 0.000 0.936 77 E N 0.245 120.501 120.200 0.093 0.000 2.319 77 E HA 0.062 4.411 4.350 -0.000 0.000 0.268 77 E C -0.084 176.608 176.600 0.153 0.000 1.050 77 E CA -0.573 55.902 56.400 0.125 0.000 0.878 77 E CB 0.551 30.319 29.700 0.113 0.000 1.066 77 E HN 0.292 nan 8.360 nan 0.000 0.406 78 Q N 1.648 121.472 119.800 0.039 0.000 2.312 78 Q HA 0.109 4.449 4.340 -0.000 0.000 0.236 78 Q C 0.624 176.466 176.000 -0.264 0.000 0.965 78 Q CA -0.108 55.682 55.803 -0.021 0.000 0.894 78 Q CB 1.930 30.599 28.738 -0.116 0.000 1.225 78 Q HN 0.495 nan 8.270 nan 0.000 0.478 79 V N 1.339 121.192 119.914 -0.101 0.000 2.685 79 V HA 0.013 4.133 4.120 -0.000 0.000 0.244 79 V C 0.844 177.016 176.094 0.130 0.000 1.054 79 V CA 0.890 63.191 62.300 0.001 0.000 1.076 79 V CB 0.295 32.140 31.823 0.037 0.000 0.725 79 V HN 0.554 nan 8.190 nan 0.000 0.467 80 I N 0.257 120.840 120.570 0.021 0.000 2.316 80 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 80 I C 1.003 177.066 176.117 -0.090 0.000 1.107 80 I CA -0.190 61.106 61.300 -0.007 0.000 1.219 80 I CB 0.679 38.607 38.000 -0.121 0.000 1.455 80 I HN 0.235 nan 8.210 nan 0.000 0.498 81 H N 1.807 120.859 119.070 -0.030 0.000 2.428 81 H HA 0.020 4.576 4.556 -0.000 0.000 0.296 81 H C 0.266 175.436 175.328 -0.263 0.000 1.062 81 H CA 0.989 56.990 56.048 -0.078 0.000 1.350 81 H CB -0.068 29.707 29.762 0.022 0.000 1.403 81 H HN 0.574 nan 8.280 nan 0.000 0.533 82 H N -1.081 117.696 119.070 -0.488 0.000 2.947 82 H HA 0.449 5.005 4.556 -0.000 0.000 0.354 82 H C -1.871 173.082 175.328 -0.625 0.000 1.085 82 H CA -1.225 54.371 56.048 -0.754 0.000 1.253 82 H CB 1.213 29.972 29.762 -1.670 0.000 1.757 82 H HN 0.095 nan 8.280 nan 0.000 0.523 83 I N 4.582 124.632 120.570 -0.867 0.000 2.586 83 I HA 0.502 4.672 4.170 -0.000 0.000 0.288 83 I C -1.817 173.933 176.117 -0.611 0.000 1.147 83 I CA -0.211 60.707 61.300 -0.637 0.000 1.047 83 I CB 1.111 38.859 38.000 -0.420 0.000 1.244 83 I HN 0.737 nan 8.210 nan 0.000 0.429 84 R N 6.101 126.309 120.500 -0.485 0.000 2.548 84 R HA 0.513 4.853 4.340 -0.000 0.000 0.280 84 R C -1.224 174.980 176.300 -0.161 0.000 1.061 84 R CA -0.899 55.016 56.100 -0.307 0.000 0.915 84 R CB 1.543 31.668 30.300 -0.292 0.000 1.210 84 R HN 0.756 nan 8.270 nan 0.000 0.442 85 R N 4.861 125.291 120.500 -0.115 0.000 2.449 85 R HA 0.099 4.439 4.340 -0.000 0.000 0.296 85 R C 0.754 177.026 176.300 -0.046 0.000 1.047 85 R CA -0.165 55.891 56.100 -0.072 0.000 1.018 85 R CB 0.493 30.759 30.300 -0.057 0.000 0.962 85 R HN 0.599 nan 8.270 nan 0.000 0.428 86 I N 1.500 122.048 120.570 -0.035 0.000 2.368 86 I HA -0.052 4.118 4.170 -0.000 0.000 0.238 86 I C 0.973 177.068 176.117 -0.038 0.000 1.076 86 I CA 0.881 62.167 61.300 -0.023 0.000 1.397 86 I CB -0.850 37.140 38.000 -0.017 0.000 1.141 86 I HN 0.506 nan 8.210 nan 0.000 0.430 87 S N 1.642 117.309 115.700 -0.055 0.000 2.513 87 S HA 0.335 4.805 4.470 -0.000 0.000 0.276 87 S C -0.313 174.256 174.600 -0.052 0.000 1.254 87 S CA -0.407 57.743 58.200 -0.082 0.000 1.053 87 S CB 0.335 63.449 63.200 -0.144 0.000 0.958 87 S HN 0.172 nan 8.310 nan 0.000 0.491 88 K N 4.459 124.832 120.400 -0.045 0.000 2.444 88 K HA 0.452 4.772 4.320 -0.000 0.000 0.252 88 K C -2.089 174.500 176.600 -0.019 0.000 0.993 88 K CA -2.255 54.017 56.287 -0.025 0.000 0.847 88 K CB 1.251 33.740 32.500 -0.018 0.000 1.340 88 K HN 0.232 nan 8.250 nan 0.000 0.446 89 P HA -0.196 nan 4.420 nan 0.000 0.221 89 P C 1.007 178.309 177.300 0.002 0.000 1.145 89 P CA 1.342 64.441 63.100 -0.002 0.000 0.795 89 P CB 0.115 31.815 31.700 -0.000 0.000 0.775 90 G N 0.427 109.226 108.800 -0.001 0.000 2.434 90 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.214 90 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.214 90 G C 0.989 175.892 174.900 0.006 0.000 1.202 90 G CA 0.142 45.243 45.100 0.002 0.000 0.788 90 G HN 0.291 nan 8.290 nan 0.000 0.539 91 R N 0.429 120.929 120.500 0.000 0.000 2.507 91 R HA 0.234 4.574 4.340 -0.000 0.000 0.298 91 R C -0.573 175.715 176.300 -0.020 0.000 1.087 91 R CA -0.713 55.389 56.100 0.004 0.000 0.917 91 R CB 0.943 31.246 30.300 0.005 0.000 1.173 91 R HN 0.103 nan 8.270 nan 0.000 0.472 92 R N 1.990 122.481 120.500 -0.015 0.000 2.679 92 R HA 0.386 4.726 4.340 -0.000 0.000 0.269 92 R C -0.231 175.938 176.300 -0.218 0.000 1.076 92 R CA -0.646 55.379 56.100 -0.125 0.000 1.160 92 R CB 0.623 30.886 30.300 -0.061 0.000 1.054 92 R HN 0.286 nan 8.270 nan 0.000 0.507 93 V N 2.046 121.674 119.914 -0.478 0.000 2.638 93 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 93 V C -1.329 174.349 176.094 -0.694 0.000 1.052 93 V CA -0.778 61.289 62.300 -0.388 0.000 0.885 93 V CB 1.490 33.204 31.823 -0.182 0.000 0.999 93 V HN 0.581 nan 8.190 nan 0.000 0.424 94 Y N 3.303 123.612 120.300 0.016 0.000 2.425 94 Y HA 0.752 5.302 4.550 -0.000 0.000 0.344 94 Y C -0.115 175.795 175.900 0.017 0.000 0.969 94 Y CA -1.117 56.992 58.100 0.016 0.000 1.052 94 Y CB 2.359 40.826 38.460 0.011 0.000 1.215 94 Y HN 0.505 nan 8.280 nan 0.000 0.451 95 V N -0.194 119.803 119.914 0.140 0.000 2.638 95 V HA 0.984 5.104 4.120 -0.000 0.000 0.306 95 V C 0.057 176.200 176.094 0.082 0.000 1.052 95 V CA -0.874 61.480 62.300 0.090 0.000 0.885 95 V CB 1.364 33.218 31.823 0.053 0.000 0.999 95 V HN 0.928 nan 8.190 nan 0.000 0.424 96 G N 1.523 110.362 108.800 0.065 0.000 2.503 96 G HA2 0.400 4.360 3.960 -0.000 0.000 0.257 96 G HA3 0.400 4.360 3.960 -0.000 0.000 0.257 96 G C 0.855 175.779 174.900 0.041 0.000 1.214 96 G CA 0.112 45.242 45.100 0.050 0.000 0.839 96 G HN 1.430 nan 8.290 nan 0.000 0.559 97 V N 1.287 121.223 119.914 0.036 0.000 2.311 97 V HA -0.293 3.827 4.120 -0.000 0.000 0.256 97 V C 2.727 178.837 176.094 0.026 0.000 1.077 97 V CA 3.075 65.393 62.300 0.031 0.000 1.067 97 V CB -0.446 31.392 31.823 0.026 0.000 0.659 97 V HN 0.899 nan 8.190 nan 0.000 0.451 98 K N -0.610 119.804 120.400 0.024 0.000 2.155 98 K HA -0.123 4.196 4.320 -0.000 0.000 0.203 98 K C 1.947 178.559 176.600 0.021 0.000 1.052 98 K CA 1.705 58.004 56.287 0.020 0.000 0.948 98 K CB -0.276 32.234 32.500 0.017 0.000 0.728 98 K HN 0.565 nan 8.250 nan 0.000 0.448 99 E N 1.311 121.526 120.200 0.026 0.000 2.158 99 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 99 E C 0.386 177.002 176.600 0.026 0.000 0.982 99 E CA -0.131 56.285 56.400 0.026 0.000 0.823 99 E CB -0.033 29.687 29.700 0.033 0.000 0.766 99 E HN 0.205 nan 8.360 nan 0.000 0.468 100 I N 3.313 123.900 120.570 0.030 0.000 3.163 100 I HA -0.168 4.002 4.170 -0.000 0.000 0.332 100 I C -2.010 174.123 176.117 0.025 0.000 1.205 100 I CA -0.624 60.694 61.300 0.030 0.000 1.473 100 I CB -0.189 37.830 38.000 0.032 0.000 1.300 100 I HN -0.106 nan 8.210 nan 0.000 0.532 101 P HA 0.170 nan 4.420 nan 0.000 0.273 101 P C -0.897 176.416 177.300 0.022 0.000 1.250 101 P CA -0.290 62.825 63.100 0.024 0.000 0.793 101 P CB 0.556 32.276 31.700 0.033 0.000 1.011 102 R N 0.379 120.886 120.500 0.011 0.000 2.651 102 R HA 0.312 4.652 4.340 -0.000 0.000 0.282 102 R C -1.088 175.203 176.300 -0.015 0.000 1.565 102 R CA -0.531 55.570 56.100 0.001 0.000 1.661 102 R CB -0.364 29.929 30.300 -0.011 0.000 1.189 102 R HN 0.133 nan 8.270 nan 0.000 0.621 103 V N 2.629 122.549 119.914 0.011 0.000 2.644 103 V HA -0.085 4.035 4.120 -0.000 0.000 0.305 103 V C 0.905 176.936 176.094 -0.106 0.000 1.053 103 V CA 0.244 62.539 62.300 -0.008 0.000 1.186 103 V CB 0.052 31.939 31.823 0.106 0.000 0.895 103 V HN 0.681 nan 8.190 nan 0.000 0.490 104 R N 3.648 123.980 120.500 -0.280 0.000 2.939 104 R HA -0.203 4.137 4.340 -0.000 0.000 0.255 104 R C 0.728 176.907 176.300 -0.203 0.000 0.882 104 R CA 0.711 56.583 56.100 -0.380 0.000 0.658 104 R CB -1.514 28.497 30.300 -0.481 0.000 1.447 104 R HN 0.796 nan 8.270 nan 0.000 0.506 105 R N 0.494 120.898 120.500 -0.160 0.000 2.719 105 R HA -0.278 4.062 4.340 -0.000 0.000 0.213 105 R C 1.375 177.631 176.300 -0.073 0.000 0.770 105 R CA 2.404 58.444 56.100 -0.101 0.000 0.522 105 R CB -1.530 28.709 30.300 -0.101 0.000 1.198 105 R HN 1.177 nan 8.270 nan 0.000 0.516 106 G N -1.564 107.203 108.800 -0.056 0.000 2.397 106 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.211 106 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.211 106 G C 0.921 175.814 174.900 -0.011 0.000 1.077 106 G CA 0.069 45.153 45.100 -0.027 0.000 0.649 106 G HN 0.303 nan 8.290 nan 0.000 0.511 107 L N 1.667 122.873 121.223 -0.029 0.000 2.046 107 L HA 0.226 4.566 4.340 -0.000 0.000 0.208 107 L C 2.089 179.012 176.870 0.088 0.000 1.077 107 L CA 1.281 56.127 54.840 0.010 0.000 0.747 107 L CB -0.765 41.283 42.059 -0.018 0.000 0.896 107 L HN 0.485 nan 8.230 nan 0.000 0.432 108 G N -0.403 108.447 108.800 0.084 0.000 2.420 108 G HA2 0.416 4.376 3.960 -0.000 0.000 0.284 108 G HA3 0.416 4.376 3.960 -0.000 0.000 0.284 108 G C -0.600 174.435 174.900 0.226 0.000 1.177 108 G CA -0.484 44.764 45.100 0.246 0.000 0.841 108 G HN 0.020 nan 8.290 nan 0.000 0.527 109 I N 0.526 121.291 120.570 0.325 0.000 2.834 109 I HA 0.612 4.782 4.170 -0.000 0.000 0.305 109 I C 0.143 176.376 176.117 0.193 0.000 1.008 109 I CA -0.869 60.579 61.300 0.246 0.000 1.273 109 I CB 1.770 39.969 38.000 0.332 0.000 1.432 109 I HN 0.513 nan 8.210 nan 0.000 0.557 110 A N 7.608 130.507 122.820 0.132 0.000 2.872 110 A HA 0.443 4.763 4.320 -0.000 0.000 0.305 110 A C -0.529 177.094 177.584 0.065 0.000 1.171 110 A CA -0.509 51.586 52.037 0.095 0.000 0.782 110 A CB -0.043 19.011 19.000 0.090 0.000 1.329 110 A HN 0.600 nan 8.150 nan 0.000 0.432 111 I N 2.309 122.908 120.570 0.048 0.000 2.872 111 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 111 I C 0.233 176.367 176.117 0.029 0.000 1.216 111 I CA 0.710 62.028 61.300 0.030 0.000 1.424 111 I CB 0.555 38.553 38.000 -0.004 0.000 1.351 111 I HN 0.673 nan 8.210 nan 0.000 0.592 112 L N 2.516 123.763 121.223 0.040 0.000 2.592 112 L HA 0.506 4.846 4.340 -0.000 0.000 0.258 112 L C -0.827 176.088 176.870 0.076 0.000 0.926 112 L CA -0.673 54.197 54.840 0.051 0.000 0.885 112 L CB 1.872 43.958 42.059 0.045 0.000 1.380 112 L HN 0.481 nan 8.230 nan 0.000 0.415 113 S N 1.789 117.553 115.700 0.106 0.000 2.513 113 S HA 0.802 5.272 4.470 -0.000 0.000 0.276 113 S C 0.014 174.677 174.600 0.106 0.000 1.254 113 S CA 0.521 58.803 58.200 0.136 0.000 1.053 113 S CB 0.695 64.017 63.200 0.203 0.000 0.958 113 S HN 0.958 nan 8.310 nan 0.000 0.491 114 T N 0.708 115.317 114.554 0.092 0.000 2.864 114 T HA 0.432 4.782 4.350 -0.000 0.000 0.289 114 T C 1.091 175.829 174.700 0.063 0.000 1.082 114 T CA -0.207 61.938 62.100 0.075 0.000 1.009 114 T CB 0.932 69.838 68.868 0.063 0.000 1.234 114 T HN 0.612 nan 8.240 nan 0.000 0.526 115 S N -0.673 115.057 115.700 0.050 0.000 2.584 115 S HA 0.021 4.491 4.470 -0.000 0.000 0.240 115 S C 0.713 175.335 174.600 0.036 0.000 0.975 115 S CA 0.323 58.545 58.200 0.036 0.000 0.949 115 S CB -0.638 62.577 63.200 0.026 0.000 0.761 115 S HN 0.691 nan 8.310 nan 0.000 0.536 116 K N 1.793 122.218 120.400 0.042 0.000 3.082 116 K HA 0.455 4.775 4.320 -0.000 0.000 0.203 116 K C 0.729 177.357 176.600 0.048 0.000 1.177 116 K CA 0.043 56.354 56.287 0.039 0.000 1.041 116 K CB 0.428 32.948 32.500 0.034 0.000 1.312 116 K HN 0.429 nan 8.250 nan 0.000 0.526 117 G N 0.166 109.000 108.800 0.056 0.000 2.697 117 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.240 117 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.240 117 G C -0.333 174.617 174.900 0.083 0.000 1.346 117 G CA -0.565 44.578 45.100 0.070 0.000 0.887 117 G HN 0.160 nan 8.290 nan 0.000 0.569 118 V N 0.073 120.038 119.914 0.085 0.000 2.407 118 V HA 0.745 4.865 4.120 -0.000 0.000 0.278 118 V C 0.860 176.984 176.094 0.050 0.000 1.037 118 V CA -0.349 61.998 62.300 0.078 0.000 0.900 118 V CB 0.646 32.503 31.823 0.057 0.000 0.983 118 V HN 0.793 nan 8.190 nan 0.000 0.459 119 L N 3.131 124.384 121.223 0.050 0.000 2.250 119 L HA 0.829 5.169 4.340 -0.000 0.000 0.252 119 L C 0.365 177.263 176.870 0.045 0.000 1.054 119 L CA -0.728 54.139 54.840 0.044 0.000 0.856 119 L CB 2.420 44.506 42.059 0.045 0.000 1.443 119 L HN 0.737 nan 8.230 nan 0.000 0.427 120 T N -4.283 110.300 114.554 0.048 0.000 2.937 120 T HA 0.228 4.578 4.350 -0.000 0.000 0.283 120 T C 0.532 175.264 174.700 0.053 0.000 1.012 120 T CA -0.328 61.807 62.100 0.057 0.000 0.997 120 T CB 1.406 70.315 68.868 0.069 0.000 1.136 120 T HN 0.739 nan 8.240 nan 0.000 0.551 121 D N 1.295 121.729 120.400 0.057 0.000 2.182 121 D HA -0.251 4.389 4.640 -0.000 0.000 0.193 121 D C 1.891 178.215 176.300 0.041 0.000 0.999 121 D CA 1.213 55.242 54.000 0.048 0.000 0.850 121 D CB -0.589 40.241 40.800 0.049 0.000 0.994 121 D HN 0.600 nan 8.370 nan 0.000 0.450 122 R N 0.875 121.399 120.500 0.040 0.000 2.159 122 R HA -0.222 4.118 4.340 -0.000 0.000 0.252 122 R C 2.560 178.878 176.300 0.030 0.000 1.144 122 R CA 2.052 58.171 56.100 0.032 0.000 0.961 122 R CB -0.372 29.946 30.300 0.030 0.000 0.877 122 R HN 0.491 nan 8.270 nan 0.000 0.444 123 E N -0.434 119.786 120.200 0.034 0.000 2.012 123 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 123 E C 1.870 178.489 176.600 0.031 0.000 1.007 123 E CA 1.480 57.898 56.400 0.031 0.000 0.816 123 E CB -0.150 29.571 29.700 0.035 0.000 0.762 123 E HN 0.413 nan 8.360 nan 0.000 0.451 124 A N 0.718 123.559 122.820 0.035 0.000 2.172 124 A HA -0.117 4.202 4.320 -0.000 0.000 0.216 124 A C 1.952 179.554 177.584 0.031 0.000 1.154 124 A CA 0.797 52.855 52.037 0.035 0.000 0.701 124 A CB -0.292 18.732 19.000 0.041 0.000 0.789 124 A HN 0.074 nan 8.150 nan 0.000 0.465 125 R N -0.140 120.378 120.500 0.029 0.000 2.119 125 R HA -0.036 4.303 4.340 -0.000 0.000 0.222 125 R C 2.096 178.409 176.300 0.022 0.000 1.088 125 R CA 1.405 57.520 56.100 0.025 0.000 0.984 125 R CB -0.130 30.184 30.300 0.024 0.000 0.884 125 R HN 0.527 nan 8.270 nan 0.000 0.447 126 K N 0.003 120.416 120.400 0.022 0.000 2.296 126 K HA -0.018 4.302 4.320 -0.000 0.000 0.200 126 K C 1.127 177.739 176.600 0.019 0.000 1.048 126 K CA 0.563 56.861 56.287 0.019 0.000 0.966 126 K CB 0.338 32.849 32.500 0.018 0.000 0.754 126 K HN 0.137 nan 8.250 nan 0.000 0.466 127 L N 0.673 121.909 121.223 0.021 0.000 2.607 127 L HA 0.184 4.524 4.340 -0.000 0.000 0.228 127 L C 0.748 177.630 176.870 0.021 0.000 1.123 127 L CA 1.080 55.933 54.840 0.021 0.000 0.890 127 L CB -0.422 41.652 42.059 0.024 0.000 1.103 127 L HN 0.481 nan 8.230 nan 0.000 0.468 128 G N 1.500 110.313 108.800 0.021 0.000 2.314 128 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.292 128 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.292 128 G C 0.153 175.066 174.900 0.023 0.000 1.059 128 G CA 0.595 45.707 45.100 0.020 0.000 0.982 128 G HN 0.385 nan 8.290 nan 0.000 0.505 129 V N -2.734 117.197 119.914 0.028 0.000 3.130 129 V HA 1.082 5.202 4.120 -0.000 0.000 0.310 129 V C 0.422 176.539 176.094 0.039 0.000 1.158 129 V CA 0.020 62.339 62.300 0.032 0.000 1.029 129 V CB 2.175 34.018 31.823 0.034 0.000 1.057 129 V HN 1.514 nan 8.190 nan 0.000 0.436 130 G N -0.576 108.251 108.800 0.046 0.000 2.730 130 G HA2 0.975 4.935 3.960 -0.000 0.000 0.289 130 G HA3 0.975 4.935 3.960 -0.000 0.000 0.289 130 G C -0.331 174.615 174.900 0.077 0.000 1.341 130 G CA -0.333 44.802 45.100 0.058 0.000 0.932 130 G HN 1.818 nan 8.290 nan 0.000 0.481 131 G N -1.390 107.469 108.800 0.099 0.000 2.435 131 G HA2 0.443 4.403 3.960 -0.000 0.000 0.296 131 G HA3 0.443 4.403 3.960 -0.000 0.000 0.296 131 G C -1.351 173.639 174.900 0.151 0.000 1.240 131 G CA -0.560 44.624 45.100 0.140 0.000 0.872 131 G HN 0.690 nan 8.290 nan 0.000 0.480 132 E N -0.059 120.222 120.200 0.134 0.000 2.316 132 E HA 0.373 4.723 4.350 -0.000 0.000 0.275 132 E C -0.485 176.091 176.600 -0.041 0.000 1.029 132 E CA -0.415 55.947 56.400 -0.064 0.000 0.871 132 E CB 0.918 30.578 29.700 -0.067 0.000 1.022 132 E HN 0.393 nan 8.360 nan 0.000 0.418 133 L N 6.247 127.411 121.223 -0.100 0.000 2.290 133 L HA 0.105 4.445 4.340 -0.000 0.000 0.284 133 L C 0.825 177.675 176.870 -0.035 0.000 1.078 133 L CA -0.630 54.186 54.840 -0.040 0.000 0.815 133 L CB 0.651 42.684 42.059 -0.043 0.000 1.162 133 L HN 0.759 nan 8.230 nan 0.000 0.435 134 I N 3.396 123.968 120.570 0.003 0.000 2.556 134 I HA 0.009 4.179 4.170 -0.000 0.000 0.251 134 I C 0.933 177.039 176.117 -0.019 0.000 1.105 134 I CA 0.801 62.108 61.300 0.012 0.000 1.436 134 I CB -0.725 37.288 38.000 0.022 0.000 1.139 134 I HN 0.796 nan 8.210 nan 0.000 0.438 135 C N -0.119 119.167 119.300 -0.023 0.000 3.293 135 C HA 0.624 5.084 4.460 -0.000 0.000 0.352 135 C C -1.357 173.625 174.990 -0.013 0.000 1.607 135 C CA -0.863 58.132 59.018 -0.039 0.000 1.129 135 C CB 1.421 29.111 27.740 -0.083 0.000 1.854 135 C HN 0.544 nan 8.230 nan 0.000 0.414 136 E N 0.233 120.415 120.200 -0.030 0.000 2.392 136 E HA 0.755 5.105 4.350 -0.000 0.000 0.279 136 E C -1.850 174.724 176.600 -0.044 0.000 0.964 136 E CA -0.783 55.642 56.400 0.042 0.000 0.777 136 E CB 2.135 31.930 29.700 0.158 0.000 1.249 136 E HN 0.945 nan 8.360 nan 0.000 0.449 137 V N 2.241 122.158 119.914 0.004 0.000 2.733 137 V HA 0.648 4.768 4.120 -0.000 0.000 0.306 137 V C -0.850 175.279 176.094 0.059 0.000 1.084 137 V CA -0.545 61.608 62.300 -0.245 0.000 0.905 137 V CB 1.290 32.712 31.823 -0.668 0.000 1.010 137 V HN 0.833 nan 8.190 nan 0.000 0.424 138 W N 0.000 121.258 121.300 -0.069 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.447 57.345 0.171 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