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 2wh1_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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 2.165 123.380 121.223 -0.014 0.000 3.639 2 L HA -0.243 4.097 4.340 0.000 0.000 0.648 2 L C 1.300 178.161 176.870 -0.016 0.000 1.130 2 L CA 0.722 55.551 54.840 -0.018 0.000 1.057 2 L CB -1.410 40.633 42.059 -0.025 0.000 1.428 2 L HN 0.734 nan 8.230 nan 0.000 0.829 3 T N -2.917 111.629 114.554 -0.013 0.000 2.737 3 T HA -0.186 4.164 4.350 0.000 0.000 0.269 3 T C 0.709 175.403 174.700 -0.009 0.000 1.040 3 T CA 1.639 63.733 62.100 -0.011 0.000 1.142 3 T CB 0.185 69.047 68.868 -0.010 0.000 0.861 3 T HN 0.693 nan 8.240 nan 0.000 0.456 4 D N 1.071 121.465 120.400 -0.011 0.000 2.696 4 D HA 0.269 4.909 4.640 0.000 0.000 0.251 4 D C -2.461 173.832 176.300 -0.012 0.000 1.188 4 D CA -2.120 51.877 54.000 -0.005 0.000 0.876 4 D CB 2.620 43.418 40.800 -0.004 0.000 1.334 4 D HN -0.121 nan 8.370 nan 0.000 0.540 5 P HA -0.027 nan 4.420 nan 0.000 0.212 5 P C 1.672 178.953 177.300 -0.032 0.000 1.180 5 P CA 0.381 63.467 63.100 -0.022 0.000 0.902 5 P CB 0.419 32.114 31.700 -0.008 0.000 0.778 6 I N 0.680 121.244 120.570 -0.009 0.000 2.109 6 I HA -0.363 3.807 4.170 0.000 0.000 0.233 6 I C 2.418 178.500 176.117 -0.058 0.000 1.005 6 I CA 2.314 63.592 61.300 -0.038 0.000 1.294 6 I CB -1.741 36.261 38.000 0.005 0.000 1.005 6 I HN -0.097 nan 8.210 nan 0.000 0.392 7 A N -0.337 122.458 122.820 -0.041 0.000 1.940 7 A HA -0.392 3.928 4.320 0.000 0.000 0.221 7 A C 2.077 179.625 177.584 -0.060 0.000 1.190 7 A CA 2.686 54.692 52.037 -0.052 0.000 0.647 7 A CB -1.306 17.672 19.000 -0.036 0.000 0.821 7 A HN 0.616 nan 8.150 nan 0.000 0.457 8 D N -1.045 119.323 120.400 -0.053 0.000 2.092 8 D HA -0.223 4.417 4.640 0.000 0.000 0.193 8 D C 1.993 178.250 176.300 -0.071 0.000 0.994 8 D CA 1.965 55.931 54.000 -0.057 0.000 0.828 8 D CB -0.255 40.513 40.800 -0.054 0.000 0.963 8 D HN 0.498 nan 8.370 nan 0.000 0.450 9 M N -0.025 119.525 119.600 -0.084 0.000 2.084 9 M HA -0.192 4.288 4.480 0.000 0.000 0.259 9 M C 2.024 178.263 176.300 -0.103 0.000 1.072 9 M CA 1.629 56.870 55.300 -0.099 0.000 1.107 9 M CB -0.274 32.255 32.600 -0.118 0.000 1.299 9 M HN 0.124 nan 8.290 nan 0.000 0.413 10 L N -0.468 120.687 121.223 -0.114 0.000 1.997 10 L HA -0.270 4.070 4.340 0.000 0.000 0.216 10 L C 2.431 179.226 176.870 -0.124 0.000 1.074 10 L CA 2.304 57.064 54.840 -0.133 0.000 0.763 10 L CB -2.178 39.797 42.059 -0.140 0.000 0.890 10 L HN 0.453 nan 8.230 nan 0.000 0.434 11 T N -0.757 113.736 114.554 -0.101 0.000 2.674 11 T HA -0.229 4.121 4.350 0.000 0.000 0.265 11 T C 2.033 176.686 174.700 -0.077 0.000 1.039 11 T CA 1.487 63.535 62.100 -0.087 0.000 1.150 11 T CB -0.312 68.516 68.868 -0.067 0.000 0.864 11 T HN 0.248 nan 8.240 nan 0.000 0.427 12 R N 0.343 120.802 120.500 -0.068 0.000 2.185 12 R HA -0.100 4.240 4.340 0.000 0.000 0.247 12 R C 2.174 178.440 176.300 -0.056 0.000 1.159 12 R CA 1.222 57.289 56.100 -0.055 0.000 0.988 12 R CB -0.428 29.841 30.300 -0.051 0.000 0.871 12 R HN 0.450 nan 8.270 nan 0.000 0.458 13 I N -0.535 119.990 120.570 -0.075 0.000 2.188 13 I HA -0.216 3.954 4.170 0.000 0.000 0.237 13 I C 2.664 178.730 176.117 -0.085 0.000 1.073 13 I CA 0.867 62.120 61.300 -0.078 0.000 1.359 13 I CB -0.420 37.517 38.000 -0.105 0.000 1.083 13 I HN 0.157 nan 8.210 nan 0.000 0.412 14 R N 1.281 121.713 120.500 -0.113 0.000 2.153 14 R HA -0.241 4.099 4.340 0.000 0.000 0.252 14 R C 1.931 178.175 176.300 -0.093 0.000 1.158 14 R CA 2.082 58.110 56.100 -0.121 0.000 0.975 14 R CB -0.327 29.895 30.300 -0.130 0.000 0.871 14 R HN 0.470 nan 8.270 nan 0.000 0.450 15 N N 0.023 118.679 118.700 -0.075 0.000 2.171 15 N HA -0.106 4.634 4.740 0.000 0.000 0.184 15 N C 1.651 177.128 175.510 -0.055 0.000 1.021 15 N CA 1.310 54.322 53.050 -0.064 0.000 0.854 15 N CB -0.222 38.235 38.487 -0.051 0.000 0.994 15 N HN 0.300 nan 8.380 nan 0.000 0.426 16 A N 1.115 123.916 122.820 -0.032 0.000 1.929 16 A HA -0.114 4.206 4.320 0.000 0.000 0.216 16 A C 2.463 180.072 177.584 0.042 0.000 1.176 16 A CA 2.059 54.096 52.037 0.000 0.000 0.628 16 A CB -1.047 17.963 19.000 0.017 0.000 0.816 16 A HN 0.493 nan 8.150 nan 0.000 0.444 17 T N -2.188 112.394 114.554 0.046 0.000 2.708 17 T HA -0.190 4.160 4.350 0.000 0.000 0.266 17 T C 1.933 176.637 174.700 0.006 0.000 1.037 17 T CA 1.510 63.693 62.100 0.138 0.000 1.146 17 T CB -0.376 68.468 68.868 -0.039 0.000 0.865 17 T HN 0.255 nan 8.240 nan 0.000 0.435 18 R N 1.314 121.725 120.500 -0.148 0.000 2.211 18 R HA -0.011 4.329 4.340 0.000 0.000 0.240 18 R C 2.442 178.424 176.300 -0.530 0.000 1.144 18 R CA 1.231 57.142 56.100 -0.314 0.000 0.992 18 R CB -1.124 29.062 30.300 -0.190 0.000 0.869 18 R HN 0.688 nan 8.270 nan 0.000 0.462 19 V N -4.520 115.188 119.914 -0.343 0.000 3.660 19 V HA 0.163 4.283 4.120 0.000 0.000 0.276 19 V C -0.505 175.470 176.094 -0.198 0.000 1.317 19 V CA -0.484 61.650 62.300 -0.278 0.000 1.097 19 V CB -0.639 31.118 31.823 -0.110 0.000 0.863 19 V HN 0.343 nan 8.190 nan 0.000 0.438 20 Y N -0.297 120.021 120.300 0.032 0.000 3.004 20 Y HA -0.149 4.401 4.550 0.000 0.000 0.160 20 Y C 0.431 176.145 175.900 -0.310 0.000 1.739 20 Y CA 0.952 58.935 58.100 -0.196 0.000 0.959 20 Y CB -1.926 36.390 38.460 -0.240 0.000 1.460 20 Y HN 0.650 nan 8.280 nan 0.000 0.385 21 K N 0.765 121.154 120.400 -0.018 0.000 2.164 21 K HA 0.408 4.728 4.320 0.000 0.000 0.258 21 K C 1.154 177.767 176.600 0.021 0.000 0.951 21 K CA -0.289 55.991 56.287 -0.011 0.000 0.844 21 K CB 1.466 33.984 32.500 0.031 0.000 1.099 21 K HN 0.193 nan 8.250 nan 0.000 0.435 22 E N 2.069 122.272 120.200 0.005 0.000 2.054 22 E HA -0.232 4.118 4.350 0.000 0.000 0.225 22 E C -0.053 176.636 176.600 0.149 0.000 1.048 22 E CA 2.330 58.777 56.400 0.079 0.000 0.899 22 E CB -0.023 29.723 29.700 0.077 0.000 0.801 22 E HN 0.642 nan 8.360 nan 0.000 0.495 23 S N -2.963 112.770 115.700 0.054 0.000 2.732 23 S HA 0.755 5.225 4.470 0.000 0.000 0.293 23 S C -0.924 173.634 174.600 -0.071 0.000 1.159 23 S CA -0.491 57.660 58.200 -0.081 0.000 0.847 23 S CB 2.131 65.078 63.200 -0.422 0.000 1.169 23 S HN 0.096 nan 8.310 nan 0.000 0.501 24 T N 1.605 116.091 114.554 -0.114 0.000 3.395 24 T HA 0.424 4.774 4.350 0.000 0.000 0.330 24 T C -1.871 172.805 174.700 -0.040 0.000 1.076 24 T CA -0.579 61.492 62.100 -0.050 0.000 1.070 24 T CB 1.217 70.074 68.868 -0.018 0.000 1.119 24 T HN 0.669 nan 8.240 nan 0.000 0.462 25 D N 1.648 122.064 120.400 0.027 0.000 2.358 25 D HA 0.561 5.201 4.640 0.000 0.000 0.244 25 D C 0.034 176.434 176.300 0.166 0.000 1.163 25 D CA -0.149 53.934 54.000 0.139 0.000 0.945 25 D CB 1.072 42.023 40.800 0.253 0.000 1.152 25 D HN 0.445 nan 8.370 nan 0.000 0.451 26 V N -1.632 118.334 119.914 0.087 0.000 3.077 26 V HA 0.516 4.636 4.120 0.000 0.000 0.299 26 V C -3.020 172.835 176.094 -0.398 0.000 1.276 26 V CA -2.232 59.968 62.300 -0.166 0.000 0.993 26 V CB 2.135 33.884 31.823 -0.123 0.000 1.076 26 V HN 0.296 nan 8.190 nan 0.000 0.434 27 P HA 0.236 nan 4.420 nan 0.000 0.268 27 P C -0.383 176.770 177.300 -0.245 0.000 1.189 27 P CA 0.879 63.659 63.100 -0.533 0.000 0.771 27 P CB 0.354 31.822 31.700 -0.387 0.000 0.822 28 A N 1.948 124.679 122.820 -0.149 0.000 2.301 28 A HA 0.560 4.880 4.320 0.000 0.000 0.298 28 A C 0.007 177.563 177.584 -0.047 0.000 1.185 28 A CA 0.112 52.108 52.037 -0.067 0.000 0.830 28 A CB 0.133 19.129 19.000 -0.006 0.000 1.112 28 A HN 0.393 nan 8.150 nan 0.000 0.508 29 S N 1.505 117.182 115.700 -0.038 0.000 2.649 29 S HA 0.302 4.772 4.470 0.000 0.000 0.274 29 S C 0.871 175.479 174.600 0.014 0.000 1.176 29 S CA -0.574 57.628 58.200 0.004 0.000 0.988 29 S CB 0.937 64.149 63.200 0.020 0.000 1.071 29 S HN 0.878 nan 8.310 nan 0.000 0.478 30 R N 2.823 123.352 120.500 0.048 0.000 2.133 30 R HA -0.172 4.168 4.340 0.000 0.000 0.245 30 R C 1.636 177.983 176.300 0.078 0.000 1.137 30 R CA 2.426 58.561 56.100 0.059 0.000 0.947 30 R CB -0.587 29.760 30.300 0.079 0.000 0.865 30 R HN 0.697 nan 8.270 nan 0.000 0.437 31 F N 1.651 121.580 119.950 -0.035 0.000 2.216 31 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 31 F C 1.982 177.744 175.800 -0.062 0.000 1.085 31 F CA 1.556 59.534 58.000 -0.037 0.000 1.326 31 F CB -0.079 38.905 39.000 -0.027 0.000 1.027 31 F HN -0.010 nan 8.300 nan 0.000 0.497 32 K N 0.093 120.416 120.400 -0.128 0.000 2.097 32 K HA -0.168 4.152 4.320 0.000 0.000 0.205 32 K C 1.970 178.382 176.600 -0.312 0.000 1.050 32 K CA 1.819 57.960 56.287 -0.243 0.000 0.938 32 K CB -0.154 32.257 32.500 -0.149 0.000 0.718 32 K HN 0.424 nan 8.250 nan 0.000 0.442 33 E N 0.608 120.643 120.200 -0.275 0.000 2.028 33 E HA -0.148 4.202 4.350 0.000 0.000 0.190 33 E C 1.812 178.222 176.600 -0.317 0.000 0.984 33 E CA 0.546 56.699 56.400 -0.412 0.000 0.800 33 E CB -0.018 29.511 29.700 -0.284 0.000 0.758 33 E HN 0.168 nan 8.360 nan 0.000 0.448 34 E N 0.619 120.709 120.200 -0.183 0.000 2.279 34 E HA -0.229 4.121 4.350 0.000 0.000 0.205 34 E C 1.979 178.479 176.600 -0.168 0.000 1.028 34 E CA 1.046 57.377 56.400 -0.115 0.000 0.830 34 E CB -0.153 29.515 29.700 -0.053 0.000 0.736 34 E HN 0.402 nan 8.360 nan 0.000 0.478 35 I N -0.147 120.250 120.570 -0.289 0.000 2.364 35 I HA -0.191 3.979 4.170 0.000 0.000 0.241 35 I C 2.419 178.441 176.117 -0.158 0.000 1.082 35 I CA 0.285 61.436 61.300 -0.248 0.000 1.401 35 I CB -0.226 37.563 38.000 -0.353 0.000 1.126 35 I HN 0.011 nan 8.210 nan 0.000 0.429 36 L N 0.708 121.793 121.223 -0.231 0.000 2.051 36 L HA -0.307 4.033 4.340 0.000 0.000 0.214 36 L C 2.764 179.644 176.870 0.018 0.000 1.076 36 L CA 1.502 56.235 54.840 -0.179 0.000 0.758 36 L CB -0.711 41.058 42.059 -0.483 0.000 0.890 36 L HN 0.284 nan 8.230 nan 0.000 0.433 37 R N 0.898 121.415 120.500 0.028 0.000 2.119 37 R HA -0.218 4.122 4.340 0.000 0.000 0.246 37 R C 2.042 178.428 176.300 0.145 0.000 1.146 37 R CA 1.928 58.166 56.100 0.229 0.000 0.962 37 R CB -0.319 30.072 30.300 0.153 0.000 0.863 37 R HN 0.412 nan 8.270 nan 0.000 0.442 38 I N 0.899 121.518 120.570 0.082 0.000 3.428 38 I HA -0.119 4.051 4.170 0.000 0.000 0.286 38 I C 1.257 177.461 176.117 0.145 0.000 1.287 38 I CA -0.044 61.309 61.300 0.089 0.000 1.396 38 I CB 0.085 38.123 38.000 0.063 0.000 1.062 38 I HN 0.182 nan 8.210 nan 0.000 0.471 39 L N 0.535 121.855 121.223 0.161 0.000 2.416 39 L HA 0.159 4.499 4.340 0.000 0.000 0.216 39 L C 2.502 179.511 176.870 0.231 0.000 1.098 39 L CA 1.116 56.120 54.840 0.273 0.000 0.840 39 L CB -1.050 41.110 42.059 0.169 0.000 0.981 39 L HN 0.205 nan 8.230 nan 0.000 0.462 40 A N -0.285 122.632 122.820 0.162 0.000 1.942 40 A HA -0.068 4.252 4.320 0.000 0.000 0.209 40 A C 2.347 179.959 177.584 0.046 0.000 1.214 40 A CA 0.330 52.434 52.037 0.113 0.000 0.686 40 A CB -0.295 18.789 19.000 0.140 0.000 0.871 40 A HN 0.245 nan 8.150 nan 0.000 0.460 41 R N -0.182 120.353 120.500 0.058 0.000 2.241 41 R HA -0.092 4.248 4.340 0.000 0.000 0.224 41 R C 0.327 176.613 176.300 -0.023 0.000 1.101 41 R CA 1.402 57.516 56.100 0.023 0.000 0.995 41 R CB 0.045 30.372 30.300 0.045 0.000 0.870 41 R HN 0.315 nan 8.270 nan 0.000 0.463 42 E N -0.949 119.215 120.200 -0.060 0.000 2.538 42 E HA 0.123 4.473 4.350 0.000 0.000 0.207 42 E C 0.571 176.920 176.600 -0.419 0.000 1.002 42 E CA 0.524 56.806 56.400 -0.197 0.000 0.952 42 E CB 1.289 30.894 29.700 -0.159 0.000 1.031 42 E HN 0.519 nan 8.360 nan 0.000 0.476 43 G N 1.203 109.849 108.800 -0.257 0.000 2.136 43 G HA2 -0.304 3.656 3.960 0.000 0.000 0.242 43 G HA3 -0.304 3.656 3.960 0.000 0.000 0.242 43 G C 0.625 175.379 174.900 -0.242 0.000 0.989 43 G CA 0.361 45.318 45.100 -0.238 0.000 0.682 43 G HN 0.247 nan 8.290 nan 0.000 0.522 44 F N 0.494 120.453 119.950 0.014 0.000 2.270 44 F HA 0.365 4.893 4.527 0.000 0.000 0.295 44 F C 1.850 177.635 175.800 -0.025 0.000 1.087 44 F CA 0.891 58.884 58.000 -0.012 0.000 1.365 44 F CB 0.060 39.050 39.000 -0.017 0.000 1.056 44 F HN 0.467 nan 8.300 nan 0.000 0.506 45 I N -3.252 117.429 120.570 0.184 0.000 2.689 45 I HA 0.379 4.549 4.170 0.000 0.000 0.299 45 I C 0.679 176.873 176.117 0.129 0.000 1.059 45 I CA -0.904 60.480 61.300 0.141 0.000 1.055 45 I CB 2.288 40.382 38.000 0.156 0.000 1.243 45 I HN -0.203 nan 8.210 nan 0.000 0.425 46 K N 2.997 123.483 120.400 0.143 0.000 2.209 46 K HA 0.227 4.547 4.320 0.000 0.000 0.204 46 K C 0.724 177.392 176.600 0.113 0.000 1.048 46 K CA 0.993 57.347 56.287 0.112 0.000 0.940 46 K CB -0.122 32.450 32.500 0.119 0.000 0.729 46 K HN 1.005 nan 8.250 nan 0.000 0.451 47 G N -0.481 108.445 108.800 0.209 0.000 2.353 47 G HA2 0.144 4.104 3.960 0.000 0.000 0.308 47 G HA3 0.144 4.104 3.960 0.000 0.000 0.308 47 G C -1.765 173.375 174.900 0.401 0.000 1.418 47 G CA -0.786 44.438 45.100 0.207 0.000 0.966 47 G HN 0.138 nan 8.290 nan 0.000 0.638 48 Y N -1.000 119.430 120.300 0.217 0.000 2.773 48 Y HA 0.920 5.470 4.550 0.000 0.000 0.323 48 Y C -0.301 175.715 175.900 0.194 0.000 1.183 48 Y CA -0.550 57.667 58.100 0.195 0.000 1.144 48 Y CB 1.800 40.309 38.460 0.082 0.000 1.340 48 Y HN 1.127 nan 8.280 nan 0.000 0.531 49 E N -0.286 120.163 120.200 0.416 0.000 2.745 49 E HA 0.288 4.638 4.350 0.000 0.000 0.306 49 E C -1.843 174.916 176.600 0.264 0.000 1.090 49 E CA -1.111 55.436 56.400 0.244 0.000 0.893 49 E CB 0.798 30.595 29.700 0.162 0.000 1.205 49 E HN 0.772 nan 8.360 nan 0.000 0.438 50 R N 1.146 121.779 120.500 0.222 0.000 2.640 50 R HA 0.384 4.724 4.340 0.000 0.000 0.270 50 R C 0.527 176.906 176.300 0.132 0.000 1.024 50 R CA 0.316 56.515 56.100 0.165 0.000 1.085 50 R CB 0.641 31.019 30.300 0.130 0.000 0.963 50 R HN 0.524 nan 8.270 nan 0.000 0.426 51 V N -1.788 118.201 119.914 0.125 0.000 3.103 51 V HA 0.597 4.717 4.120 0.000 0.000 0.311 51 V C -1.462 174.685 176.094 0.088 0.000 1.322 51 V CA -0.915 61.443 62.300 0.097 0.000 1.063 51 V CB 2.520 34.395 31.823 0.086 0.000 1.090 51 V HN 0.793 nan 8.190 nan 0.000 0.462 52 D N -0.139 120.290 120.400 0.049 0.000 2.386 52 D HA 0.529 5.169 4.640 0.000 0.000 0.247 52 D C -1.389 174.900 176.300 -0.018 0.000 1.336 52 D CA -0.192 53.830 54.000 0.038 0.000 0.976 52 D CB 1.775 42.597 40.800 0.036 0.000 1.257 52 D HN 0.594 nan 8.370 nan 0.000 0.570 53 V N 4.716 124.589 119.914 -0.067 0.000 2.259 53 V HA 0.310 4.430 4.120 0.000 0.000 0.267 53 V C -0.351 175.692 176.094 -0.084 0.000 1.051 53 V CA -0.668 61.541 62.300 -0.151 0.000 0.830 53 V CB 0.774 32.358 31.823 -0.399 0.000 1.080 53 V HN 0.751 nan 8.190 nan 0.000 0.467 54 D N 3.820 124.196 120.400 -0.041 0.000 2.778 54 D HA -0.162 4.478 4.640 0.000 0.000 0.246 54 D C 1.242 177.550 176.300 0.013 0.000 1.107 54 D CA 1.041 55.032 54.000 -0.014 0.000 0.732 54 D CB -1.077 39.710 40.800 -0.021 0.000 1.055 54 D HN 1.178 nan 8.370 nan 0.000 0.429 55 G N 0.406 109.218 108.800 0.021 0.000 2.212 55 G HA2 -0.376 3.584 3.960 0.000 0.000 0.267 55 G HA3 -0.376 3.584 3.960 0.000 0.000 0.267 55 G C 0.178 175.114 174.900 0.059 0.000 1.002 55 G CA 1.047 46.169 45.100 0.035 0.000 0.729 55 G HN 0.528 nan 8.290 nan 0.000 0.517 56 K N 1.106 121.557 120.400 0.084 0.000 2.527 56 K HA 0.342 4.662 4.320 0.000 0.000 0.240 56 K C -2.577 174.177 176.600 0.256 0.000 0.989 56 K CA -1.936 54.448 56.287 0.162 0.000 0.985 56 K CB 2.427 35.056 32.500 0.215 0.000 1.221 56 K HN 0.028 nan 8.250 nan 0.000 0.458 57 P HA -0.094 nan 4.420 nan 0.000 0.257 57 P C -0.888 176.544 177.300 0.221 0.000 1.269 57 P CA 0.385 63.590 63.100 0.176 0.000 1.122 57 P CB 0.031 31.786 31.700 0.092 0.000 1.285 58 Y N 2.627 122.932 120.300 0.009 0.000 2.486 58 Y HA 0.484 5.034 4.550 -0.000 0.000 0.356 58 Y C 1.186 177.091 175.900 0.008 0.000 1.330 58 Y CA -0.863 57.236 58.100 -0.001 0.000 1.557 58 Y CB 0.630 39.085 38.460 -0.009 0.000 1.647 58 Y HN 0.108 nan 8.280 nan 0.000 0.585 59 L N 1.501 122.824 121.223 0.166 0.000 2.573 59 L HA 0.389 4.729 4.340 0.000 0.000 0.260 59 L C -0.731 176.182 176.870 0.072 0.000 0.997 59 L CA -0.535 54.370 54.840 0.109 0.000 0.890 59 L CB 1.258 43.330 42.059 0.022 0.000 1.179 59 L HN 0.393 nan 8.230 nan 0.000 0.439 60 R N 1.839 122.368 120.500 0.049 0.000 2.457 60 R HA 0.183 4.523 4.340 0.000 0.000 0.335 60 R C -0.445 175.692 176.300 -0.272 0.000 1.003 60 R CA -0.090 55.920 56.100 -0.150 0.000 1.003 60 R CB 0.600 30.768 30.300 -0.220 0.000 0.950 60 R HN 0.260 nan 8.270 nan 0.000 0.428 61 V N 5.999 125.776 119.914 -0.229 0.000 2.364 61 V HA 0.103 4.223 4.120 0.000 0.000 0.272 61 V C -0.408 175.543 176.094 -0.239 0.000 1.036 61 V CA -0.510 61.722 62.300 -0.114 0.000 0.880 61 V CB 0.590 32.397 31.823 -0.027 0.000 0.991 61 V HN 0.516 nan 8.190 nan 0.000 0.460 62 Y N 5.433 125.802 120.300 0.116 0.000 2.452 62 Y HA 0.372 4.922 4.550 0.000 0.000 0.348 62 Y C 0.225 176.198 175.900 0.121 0.000 0.985 62 Y CA -0.980 57.187 58.100 0.113 0.000 1.214 62 Y CB 0.510 39.025 38.460 0.091 0.000 1.136 62 Y HN 0.338 nan 8.280 nan 0.000 0.523 63 L N 3.982 125.355 121.223 0.250 0.000 2.380 63 L HA 0.282 4.622 4.340 0.000 0.000 0.273 63 L C 0.213 177.214 176.870 0.219 0.000 1.138 63 L CA -0.651 54.292 54.840 0.173 0.000 0.832 63 L CB 0.527 42.686 42.059 0.167 0.000 1.124 63 L HN 0.568 nan 8.230 nan 0.000 0.454 64 K N 2.323 122.713 120.400 -0.016 0.000 2.183 64 K HA 0.454 4.774 4.320 0.000 0.000 0.274 64 K C -1.208 175.266 176.600 -0.210 0.000 1.009 64 K CA -0.373 55.938 56.287 0.040 0.000 0.888 64 K CB 0.881 33.405 32.500 0.040 0.000 1.078 64 K HN 0.335 nan 8.250 nan 0.000 0.459 65 Y N 0.333 120.657 120.300 0.040 0.000 2.876 65 Y HA 0.530 5.080 4.550 0.000 0.000 0.318 65 Y C 0.933 176.822 175.900 -0.019 0.000 1.275 65 Y CA -0.663 57.442 58.100 0.008 0.000 1.144 65 Y CB 0.922 39.371 38.460 -0.019 0.000 1.376 65 Y HN 0.700 nan 8.280 nan 0.000 0.589 66 G N -0.068 108.804 108.800 0.121 0.000 2.613 66 G HA2 0.596 4.556 3.960 0.000 0.000 0.303 66 G HA3 0.596 4.556 3.960 0.000 0.000 0.303 66 G C -2.758 172.149 174.900 0.012 0.000 1.312 66 G CA -1.663 43.463 45.100 0.044 0.000 1.036 66 G HN 0.342 nan 8.290 nan 0.000 0.513 67 P HA 0.281 nan 4.420 nan 0.000 0.290 67 P C -0.176 177.101 177.300 -0.037 0.000 1.276 67 P CA -0.643 62.449 63.100 -0.014 0.000 0.808 67 P CB 1.556 33.256 31.700 -0.000 0.000 0.966 68 R N 2.687 123.156 120.500 -0.053 0.000 2.644 68 R HA -0.038 4.302 4.340 0.000 0.000 0.265 68 R C 0.350 176.627 176.300 -0.038 0.000 0.985 68 R CA 0.648 56.710 56.100 -0.063 0.000 1.097 68 R CB 0.333 30.601 30.300 -0.054 0.000 0.931 68 R HN 0.502 nan 8.270 nan 0.000 0.419 69 R N 1.680 122.158 120.500 -0.036 0.000 2.700 69 R HA 0.164 4.504 4.340 0.000 0.000 0.253 69 R C 0.787 177.083 176.300 -0.007 0.000 1.091 69 R CA -1.046 55.045 56.100 -0.014 0.000 1.104 69 R CB 0.566 30.863 30.300 -0.005 0.000 1.202 69 R HN 0.611 nan 8.270 nan 0.000 0.532 70 Q N 0.449 120.250 119.800 0.001 0.000 0.662 70 Q HA -0.047 4.293 4.340 0.000 0.000 0.907 70 Q C 1.380 177.383 176.000 0.004 0.000 0.852 70 Q CA 1.238 57.043 55.803 0.003 0.000 0.879 70 Q CB -0.778 27.965 28.738 0.007 0.000 1.239 70 Q HN 0.808 nan 8.270 nan 0.000 0.143 71 G N 1.250 110.054 108.800 0.008 0.000 2.199 71 G HA2 -0.029 3.931 3.960 0.000 0.000 0.364 71 G HA3 -0.029 3.931 3.960 0.000 0.000 0.364 71 G C -1.942 172.964 174.900 0.010 0.000 1.465 71 G CA -0.401 44.704 45.100 0.009 0.000 1.049 71 G HN 0.292 nan 8.290 nan 0.000 0.522 72 P HA 0.096 nan 4.420 nan 0.000 0.269 72 P C -0.099 177.214 177.300 0.021 0.000 1.211 72 P CA 0.723 63.833 63.100 0.016 0.000 0.781 72 P CB 0.262 31.972 31.700 0.017 0.000 0.877 73 D N 1.383 121.799 120.400 0.025 0.000 2.803 73 D HA -0.130 4.510 4.640 0.000 0.000 0.233 73 D C -1.342 174.975 176.300 0.029 0.000 1.182 73 D CA 0.174 54.196 54.000 0.037 0.000 0.726 73 D CB -0.594 40.233 40.800 0.045 0.000 0.987 73 D HN 0.274 nan 8.370 nan 0.000 0.412 74 P HA -0.094 nan 4.420 nan 0.000 0.244 74 P C 0.144 177.423 177.300 -0.034 0.000 1.211 74 P CA 0.149 63.245 63.100 -0.007 0.000 0.760 74 P CB -0.032 31.662 31.700 -0.011 0.000 0.961 75 R N 2.394 122.889 120.500 -0.009 0.000 2.502 75 R HA 0.104 4.444 4.340 0.000 0.000 0.292 75 R C -1.804 174.395 176.300 -0.167 0.000 0.998 75 R CA -1.177 54.881 56.100 -0.070 0.000 1.056 75 R CB -0.553 29.862 30.300 0.192 0.000 0.939 75 R HN 0.261 nan 8.270 nan 0.000 0.411 76 P HA -0.023 nan 4.420 nan 0.000 0.275 76 P C -0.507 176.685 177.300 -0.180 0.000 1.228 76 P CA -0.175 62.775 63.100 -0.250 0.000 0.786 76 P CB 0.837 32.376 31.700 -0.269 0.000 0.927 77 E N 1.834 122.012 120.200 -0.037 0.000 2.435 77 E HA -0.019 4.331 4.350 0.000 0.000 0.256 77 E C -0.285 176.312 176.600 -0.005 0.000 1.245 77 E CA -0.061 56.350 56.400 0.018 0.000 0.989 77 E CB 0.415 30.148 29.700 0.056 0.000 0.983 77 E HN 0.405 nan 8.360 nan 0.000 0.480 78 Q N 0.384 120.108 119.800 -0.127 0.000 2.348 78 Q HA 0.229 4.569 4.340 0.000 0.000 0.271 78 Q C 0.691 176.473 176.000 -0.364 0.000 1.067 78 Q CA -0.742 54.932 55.803 -0.215 0.000 0.839 78 Q CB 2.172 30.790 28.738 -0.200 0.000 1.354 78 Q HN 0.428 nan 8.270 nan 0.000 0.447 79 V N 1.175 120.960 119.914 -0.214 0.000 2.548 79 V HA -0.052 4.068 4.120 0.000 0.000 0.249 79 V C 0.705 176.836 176.094 0.061 0.000 1.055 79 V CA 1.255 63.545 62.300 -0.017 0.000 1.065 79 V CB 0.041 31.880 31.823 0.027 0.000 0.681 79 V HN 0.598 nan 8.190 nan 0.000 0.462 80 I N -0.204 120.269 120.570 -0.162 0.000 2.328 80 I HA 0.294 4.464 4.170 0.000 0.000 0.287 80 I C 0.734 176.656 176.117 -0.324 0.000 1.012 80 I CA -0.300 60.867 61.300 -0.221 0.000 1.195 80 I CB 1.331 39.153 38.000 -0.298 0.000 1.350 80 I HN 0.193 nan 8.210 nan 0.000 0.464 81 H N 2.957 121.855 119.070 -0.287 0.000 2.520 81 H HA 0.135 4.691 4.556 -0.000 0.000 0.279 81 H C -0.204 174.817 175.328 -0.511 0.000 0.990 81 H CA 0.474 56.301 56.048 -0.369 0.000 1.288 81 H CB 0.276 29.772 29.762 -0.442 0.000 1.446 81 H HN 0.601 nan 8.280 nan 0.000 0.538 82 H N -0.676 117.997 119.070 -0.661 0.000 3.151 82 H HA 0.331 4.887 4.556 -0.000 0.000 0.333 82 H C -1.931 173.102 175.328 -0.492 0.000 1.093 82 H CA -0.930 54.725 56.048 -0.656 0.000 1.342 82 H CB 0.788 29.924 29.762 -1.043 0.000 1.983 82 H HN 0.141 nan 8.280 nan 0.000 0.503 83 I N 5.441 125.473 120.570 -0.897 0.000 2.497 83 I HA 0.497 4.667 4.170 0.000 0.000 0.284 83 I C -1.607 174.116 176.117 -0.656 0.000 1.060 83 I CA -0.594 60.302 61.300 -0.673 0.000 1.071 83 I CB 0.718 38.460 38.000 -0.429 0.000 1.216 83 I HN 0.690 nan 8.210 nan 0.000 0.442 84 R N 6.215 126.388 120.500 -0.545 0.000 2.561 84 R HA 0.484 4.824 4.340 0.000 0.000 0.297 84 R C -0.734 175.504 176.300 -0.103 0.000 0.969 84 R CA -0.872 55.080 56.100 -0.247 0.000 0.879 84 R CB 1.392 31.672 30.300 -0.034 0.000 1.178 84 R HN 0.556 nan 8.270 nan 0.000 0.445 85 R N 5.476 125.931 120.500 -0.074 0.000 2.351 85 R HA 0.090 4.430 4.340 0.000 0.000 0.318 85 R C 0.735 177.025 176.300 -0.017 0.000 1.055 85 R CA 0.051 56.123 56.100 -0.046 0.000 0.968 85 R CB 0.148 30.422 30.300 -0.043 0.000 0.974 85 R HN 0.669 nan 8.270 nan 0.000 0.439 86 I N 1.225 121.789 120.570 -0.009 0.000 4.191 86 I HA -0.078 4.092 4.170 0.000 0.000 0.216 86 I C 0.863 176.965 176.117 -0.024 0.000 0.999 86 I CA 0.469 61.767 61.300 -0.003 0.000 1.478 86 I CB -1.205 36.798 38.000 0.004 0.000 1.351 86 I HN 0.478 nan 8.210 nan 0.000 0.429 87 S N 2.431 118.106 115.700 -0.041 0.000 2.811 87 S HA -0.071 4.399 4.470 0.000 0.000 0.325 87 S C 0.021 174.586 174.600 -0.057 0.000 1.224 87 S CA 0.272 58.423 58.200 -0.082 0.000 1.125 87 S CB -0.580 62.549 63.200 -0.119 0.000 0.867 87 S HN 0.204 nan 8.310 nan 0.000 0.512 88 K N 5.664 126.028 120.400 -0.059 0.000 2.221 88 K HA 0.406 4.726 4.320 0.000 0.000 0.243 88 K C -1.540 175.033 176.600 -0.044 0.000 0.968 88 K CA -2.417 53.847 56.287 -0.039 0.000 0.846 88 K CB 1.104 33.586 32.500 -0.029 0.000 1.141 88 K HN 0.286 nan 8.250 nan 0.000 0.434 89 P HA -0.206 nan 4.420 nan 0.000 0.218 89 P C 1.036 178.322 177.300 -0.024 0.000 1.146 89 P CA 1.419 64.505 63.100 -0.023 0.000 0.813 89 P CB 0.171 31.863 31.700 -0.013 0.000 0.778 90 G N 0.078 108.863 108.800 -0.025 0.000 2.464 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 1.032 175.914 174.900 -0.030 0.000 1.218 90 G CA 0.115 45.202 45.100 -0.022 0.000 0.794 90 G HN 0.224 nan 8.290 nan 0.000 0.542 91 R N 0.769 121.243 120.500 -0.043 0.000 2.320 91 R HA 0.260 4.600 4.340 0.000 0.000 0.319 91 R C -0.454 175.780 176.300 -0.110 0.000 0.969 91 R CA -0.676 55.388 56.100 -0.060 0.000 0.857 91 R CB 0.605 30.877 30.300 -0.048 0.000 1.160 91 R HN 0.083 nan 8.270 nan 0.000 0.491 92 R N 2.108 122.512 120.500 -0.160 0.000 2.582 92 R HA 0.296 4.636 4.340 0.000 0.000 0.271 92 R C -0.323 175.701 176.300 -0.461 0.000 1.078 92 R CA -0.551 55.348 56.100 -0.335 0.000 1.127 92 R CB 0.922 30.973 30.300 -0.414 0.000 1.038 92 R HN 0.260 nan 8.270 nan 0.000 0.500 93 V N 3.575 123.140 119.914 -0.581 0.000 2.483 93 V HA 0.312 4.432 4.120 0.000 0.000 0.297 93 V C -1.292 174.521 176.094 -0.469 0.000 1.027 93 V CA -0.747 61.308 62.300 -0.408 0.000 0.855 93 V CB 1.226 32.944 31.823 -0.175 0.000 0.995 93 V HN 0.545 nan 8.190 nan 0.000 0.424 94 Y N 3.884 124.191 120.300 0.012 0.000 2.426 94 Y HA 0.554 5.104 4.550 -0.000 0.000 0.325 94 Y C 0.113 176.020 175.900 0.012 0.000 0.989 94 Y CA -1.126 56.981 58.100 0.012 0.000 1.284 94 Y CB 1.829 40.292 38.460 0.006 0.000 1.104 94 Y HN 0.534 nan 8.280 nan 0.000 0.481 95 V N 0.279 120.283 119.914 0.150 0.000 2.644 95 V HA 0.951 5.071 4.120 0.000 0.000 0.295 95 V C 0.674 176.816 176.094 0.080 0.000 1.053 95 V CA -0.407 61.948 62.300 0.090 0.000 0.987 95 V CB 1.097 32.958 31.823 0.062 0.000 1.006 95 V HN 0.751 nan 8.190 nan 0.000 0.472 96 G N 1.047 109.881 108.800 0.057 0.000 2.489 96 G HA2 0.338 4.298 3.960 0.000 0.000 0.271 96 G HA3 0.338 4.298 3.960 0.000 0.000 0.271 96 G C 0.692 175.614 174.900 0.037 0.000 1.427 96 G CA 0.122 45.247 45.100 0.042 0.000 1.057 96 G HN 1.041 nan 8.290 nan 0.000 0.532 97 V N -0.399 119.531 119.914 0.027 0.000 2.374 97 V HA 0.032 4.152 4.120 0.000 0.000 0.241 97 V C 2.740 178.847 176.094 0.022 0.000 1.034 97 V CA 2.078 64.393 62.300 0.025 0.000 1.037 97 V CB -0.500 31.335 31.823 0.020 0.000 0.682 97 V HN 0.720 nan 8.190 nan 0.000 0.463 98 K N 0.474 120.885 120.400 0.018 0.000 2.097 98 K HA -0.096 4.224 4.320 0.000 0.000 0.206 98 K C 0.774 177.384 176.600 0.016 0.000 1.049 98 K CA 1.301 57.597 56.287 0.015 0.000 0.933 98 K CB -0.215 32.292 32.500 0.012 0.000 0.717 98 K HN 0.551 nan 8.250 nan 0.000 0.442 99 E N 1.621 121.833 120.200 0.020 0.000 1.802 99 E HA 0.199 4.549 4.350 0.000 0.000 0.265 99 E C -0.596 176.019 176.600 0.024 0.000 1.168 99 E CA 0.035 56.447 56.400 0.021 0.000 1.033 99 E CB 0.046 29.761 29.700 0.025 0.000 1.095 99 E HN 0.213 nan 8.360 nan 0.000 0.436 100 I N 2.176 122.758 120.570 0.020 0.000 2.865 100 I HA 0.337 4.507 4.170 0.000 0.000 0.302 100 I C -2.392 173.735 176.117 0.017 0.000 1.140 100 I CA -2.702 58.612 61.300 0.023 0.000 1.021 100 I CB 2.407 40.423 38.000 0.027 0.000 1.233 100 I HN 0.117 nan 8.210 nan 0.000 0.427 101 P HA 0.370 nan 4.420 nan 0.000 0.278 101 P C -1.179 176.126 177.300 0.010 0.000 1.238 101 P CA -0.582 62.525 63.100 0.012 0.000 0.794 101 P CB 0.530 32.242 31.700 0.020 0.000 0.955 102 R N 1.512 122.008 120.500 -0.006 0.000 2.664 102 R HA 0.279 4.619 4.340 0.000 0.000 0.281 102 R C -0.856 175.424 176.300 -0.033 0.000 1.383 102 R CA -0.511 55.582 56.100 -0.012 0.000 1.563 102 R CB 0.084 30.373 30.300 -0.019 0.000 1.131 102 R HN 0.209 nan 8.270 nan 0.000 0.599 103 V N 3.026 122.930 119.914 -0.016 0.000 2.583 103 V HA -0.141 3.979 4.120 0.000 0.000 0.302 103 V C 1.276 177.309 176.094 -0.102 0.000 1.033 103 V CA 0.248 62.521 62.300 -0.044 0.000 1.194 103 V CB 0.100 31.955 31.823 0.053 0.000 0.879 103 V HN 0.747 nan 8.190 nan 0.000 0.482 104 R N 3.017 123.366 120.500 -0.251 0.000 3.973 104 R HA -0.251 4.089 4.340 0.000 0.000 0.322 104 R C 0.745 176.956 176.300 -0.149 0.000 1.238 104 R CA 1.412 57.334 56.100 -0.297 0.000 0.937 104 R CB -1.528 28.571 30.300 -0.334 0.000 1.340 104 R HN 0.916 nan 8.270 nan 0.000 0.552 105 R N -3.094 117.348 120.500 -0.096 0.000 3.155 105 R HA -0.158 4.182 4.340 0.000 0.000 0.267 105 R C 0.919 177.204 176.300 -0.025 0.000 1.078 105 R CA 0.657 56.724 56.100 -0.055 0.000 0.712 105 R CB -1.921 28.342 30.300 -0.060 0.000 1.287 105 R HN 0.795 nan 8.270 nan 0.000 0.395 106 G N -0.323 108.473 108.800 -0.007 0.000 2.320 106 G HA2 -0.367 3.593 3.960 0.000 0.000 0.242 106 G HA3 -0.367 3.593 3.960 0.000 0.000 0.242 106 G C 0.660 175.585 174.900 0.041 0.000 1.033 106 G CA 0.278 45.389 45.100 0.018 0.000 0.620 106 G HN 0.292 nan 8.290 nan 0.000 0.517 107 L N 1.219 122.464 121.223 0.037 0.000 2.622 107 L HA 0.375 4.715 4.340 0.000 0.000 0.233 107 L C 1.373 178.347 176.870 0.174 0.000 1.156 107 L CA 0.882 55.769 54.840 0.079 0.000 0.866 107 L CB -0.931 41.161 42.059 0.056 0.000 0.980 107 L HN 0.535 nan 8.230 nan 0.000 0.448 108 G N -0.305 108.600 108.800 0.174 0.000 2.660 108 G HA2 0.552 4.512 3.960 0.000 0.000 0.294 108 G HA3 0.552 4.512 3.960 0.000 0.000 0.294 108 G C -1.335 173.707 174.900 0.237 0.000 1.369 108 G CA -0.444 44.834 45.100 0.297 0.000 0.912 108 G HN -0.093 nan 8.290 nan 0.000 0.479 109 I N -0.194 120.561 120.570 0.307 0.000 3.062 109 I HA 0.724 4.894 4.170 0.000 0.000 0.318 109 I C 0.149 176.359 176.117 0.155 0.000 1.026 109 I CA -1.153 60.282 61.300 0.224 0.000 1.096 109 I CB 2.065 40.246 38.000 0.302 0.000 1.348 109 I HN 0.632 nan 8.210 nan 0.000 0.543 110 A N 6.142 129.029 122.820 0.112 0.000 3.158 110 A HA 0.423 4.743 4.320 0.000 0.000 0.302 110 A C -0.323 177.300 177.584 0.064 0.000 1.162 110 A CA -0.512 51.572 52.037 0.080 0.000 0.824 110 A CB -0.299 18.742 19.000 0.069 0.000 1.322 110 A HN 0.562 nan 8.150 nan 0.000 0.510 111 I N 0.401 121.002 120.570 0.052 0.000 3.279 111 I HA 0.037 4.207 4.170 0.000 0.000 0.294 111 I C 0.149 176.297 176.117 0.052 0.000 1.263 111 I CA 0.611 61.934 61.300 0.039 0.000 1.389 111 I CB 0.385 38.384 38.000 -0.002 0.000 1.329 111 I HN 0.577 nan 8.210 nan 0.000 0.594 112 L N 3.700 124.962 121.223 0.066 0.000 2.973 112 L HA 0.162 4.502 4.340 0.000 0.000 0.254 112 L C -0.565 176.376 176.870 0.120 0.000 0.947 112 L CA 0.040 54.934 54.840 0.091 0.000 1.064 112 L CB 1.338 43.442 42.059 0.076 0.000 1.534 112 L HN 0.554 nan 8.230 nan 0.000 0.504 113 S N 3.068 118.869 115.700 0.169 0.000 2.443 113 S HA 0.614 5.084 4.470 0.000 0.000 0.284 113 S C 0.286 174.960 174.600 0.123 0.000 1.206 113 S CA 0.586 58.901 58.200 0.191 0.000 1.074 113 S CB -0.399 62.944 63.200 0.237 0.000 0.963 113 S HN 0.906 nan 8.310 nan 0.000 0.501 114 T N 1.439 116.050 114.554 0.096 0.000 2.926 114 T HA 0.444 4.794 4.350 0.000 0.000 0.289 114 T C 1.120 175.844 174.700 0.041 0.000 1.054 114 T CA -0.321 61.815 62.100 0.061 0.000 1.015 114 T CB 1.135 70.036 68.868 0.055 0.000 1.167 114 T HN 0.550 nan 8.240 nan 0.000 0.526 115 S N -0.529 115.183 115.700 0.020 0.000 2.641 115 S HA 0.045 4.515 4.470 0.000 0.000 0.239 115 S C 0.684 175.293 174.600 0.016 0.000 0.972 115 S CA 0.190 58.394 58.200 0.007 0.000 0.954 115 S CB -0.688 62.509 63.200 -0.005 0.000 0.767 115 S HN 0.762 nan 8.310 nan 0.000 0.539 116 K N 0.888 121.305 120.400 0.028 0.000 3.012 116 K HA 0.450 4.770 4.320 0.000 0.000 0.207 116 K C 0.342 176.967 176.600 0.043 0.000 1.130 116 K CA 0.041 56.346 56.287 0.030 0.000 1.021 116 K CB 0.887 33.402 32.500 0.026 0.000 0.736 116 K HN 0.406 nan 8.250 nan 0.000 0.448 117 G N 0.032 108.865 108.800 0.056 0.000 2.592 117 G HA2 -0.203 3.757 3.960 0.000 0.000 0.684 117 G HA3 -0.203 3.757 3.960 0.000 0.000 0.684 117 G C -0.786 174.171 174.900 0.095 0.000 1.291 117 G CA -1.060 44.085 45.100 0.076 0.000 0.891 117 G HN -0.043 nan 8.290 nan 0.000 0.544 118 V N 2.348 122.327 119.914 0.107 0.000 2.276 118 V HA 0.369 4.489 4.120 0.000 0.000 0.249 118 V C 1.353 177.487 176.094 0.067 0.000 1.160 118 V CA 0.157 62.519 62.300 0.103 0.000 1.042 118 V CB -0.884 30.984 31.823 0.076 0.000 1.224 118 V HN 0.637 nan 8.190 nan 0.000 0.496 119 L N 3.204 124.467 121.223 0.067 0.000 2.985 119 L HA 0.844 5.184 4.340 0.000 0.000 0.201 119 L C 0.669 177.572 176.870 0.055 0.000 1.291 119 L CA -0.531 54.342 54.840 0.055 0.000 1.141 119 L CB 0.616 42.706 42.059 0.051 0.000 2.131 119 L HN 0.548 nan 8.230 nan 0.000 0.538 120 T N -4.299 110.287 114.554 0.053 0.000 2.792 120 T HA 0.174 4.524 4.350 0.000 0.000 0.303 120 T C 0.196 174.928 174.700 0.053 0.000 1.310 120 T CA -0.190 61.945 62.100 0.058 0.000 1.007 120 T CB 1.494 70.402 68.868 0.066 0.000 1.335 120 T HN 0.775 nan 8.240 nan 0.000 0.504 121 D N 2.087 122.520 120.400 0.055 0.000 2.723 121 D HA -0.354 4.286 4.640 0.000 0.000 0.208 121 D C 1.655 177.979 176.300 0.039 0.000 1.050 121 D CA 1.947 55.975 54.000 0.047 0.000 0.893 121 D CB -0.595 40.236 40.800 0.051 0.000 1.062 121 D HN 0.713 nan 8.370 nan 0.000 0.478 122 R N 1.046 121.569 120.500 0.039 0.000 2.096 122 R HA -0.100 4.240 4.340 0.000 0.000 0.229 122 R C 2.780 179.098 176.300 0.030 0.000 1.134 122 R CA 1.800 57.918 56.100 0.030 0.000 0.917 122 R CB -0.462 29.855 30.300 0.028 0.000 0.832 122 R HN 0.435 nan 8.270 nan 0.000 0.430 123 E N 0.479 120.699 120.200 0.033 0.000 2.113 123 E HA -0.320 4.030 4.350 0.000 0.000 0.210 123 E C 2.048 178.667 176.600 0.032 0.000 1.040 123 E CA 1.748 58.167 56.400 0.032 0.000 0.847 123 E CB -0.328 29.394 29.700 0.037 0.000 0.755 123 E HN 0.474 nan 8.360 nan 0.000 0.459 124 A N 1.023 123.864 122.820 0.036 0.000 1.930 124 A HA -0.167 4.153 4.320 0.000 0.000 0.217 124 A C 2.105 179.707 177.584 0.030 0.000 1.175 124 A CA 1.445 53.503 52.037 0.036 0.000 0.627 124 A CB -0.412 18.614 19.000 0.043 0.000 0.815 124 A HN 0.104 nan 8.150 nan 0.000 0.443 125 R N -0.018 120.499 120.500 0.028 0.000 2.073 125 R HA -0.156 4.184 4.340 0.000 0.000 0.234 125 R C 2.269 178.581 176.300 0.020 0.000 1.134 125 R CA 1.894 58.008 56.100 0.023 0.000 0.952 125 R CB -0.255 30.058 30.300 0.022 0.000 0.850 125 R HN 0.571 nan 8.270 nan 0.000 0.433 126 K N 0.357 120.770 120.400 0.020 0.000 1.969 126 K HA -0.158 4.162 4.320 0.000 0.000 0.216 126 K C 2.028 178.639 176.600 0.017 0.000 1.048 126 K CA 1.539 57.837 56.287 0.018 0.000 0.948 126 K CB -0.211 32.300 32.500 0.018 0.000 0.726 126 K HN 0.129 nan 8.250 nan 0.000 0.442 127 L N 0.238 121.473 121.223 0.020 0.000 2.129 127 L HA -0.138 4.202 4.340 0.000 0.000 0.212 127 L C 1.182 178.062 176.870 0.017 0.000 1.087 127 L CA 2.132 56.984 54.840 0.019 0.000 0.757 127 L CB -1.569 40.503 42.059 0.023 0.000 0.896 127 L HN 0.838 nan 8.230 nan 0.000 0.434 128 G N 0.162 108.973 108.800 0.019 0.000 2.520 128 G HA2 -0.084 3.876 3.960 0.000 0.000 0.264 128 G HA3 -0.084 3.876 3.960 0.000 0.000 0.264 128 G C -0.168 174.742 174.900 0.017 0.000 1.140 128 G CA 0.190 45.300 45.100 0.017 0.000 1.012 128 G HN 0.474 nan 8.290 nan 0.000 0.511 129 V N -2.647 117.280 119.914 0.022 0.000 3.242 129 V HA 1.032 5.152 4.120 0.000 0.000 0.298 129 V C 0.515 176.627 176.094 0.030 0.000 1.352 129 V CA -0.259 62.055 62.300 0.023 0.000 1.052 129 V CB 1.482 33.318 31.823 0.022 0.000 1.101 129 V HN 1.633 nan 8.190 nan 0.000 0.446 130 G N -1.208 107.611 108.800 0.031 0.000 2.597 130 G HA2 0.986 4.946 3.960 0.000 0.000 0.317 130 G HA3 0.986 4.946 3.960 0.000 0.000 0.317 130 G C -0.161 174.771 174.900 0.054 0.000 1.230 130 G CA -0.337 44.790 45.100 0.044 0.000 0.996 130 G HN 1.855 nan 8.290 nan 0.000 0.490 131 G N -1.489 107.361 108.800 0.083 0.000 2.435 131 G HA2 0.383 4.343 3.960 0.000 0.000 0.296 131 G HA3 0.383 4.343 3.960 0.000 0.000 0.296 131 G C -1.197 173.825 174.900 0.203 0.000 1.240 131 G CA -0.566 44.602 45.100 0.114 0.000 0.872 131 G HN 0.626 nan 8.290 nan 0.000 0.480 132 E N 0.956 121.308 120.200 0.254 0.000 1.802 132 E HA 0.204 4.554 4.350 0.000 0.000 0.265 132 E C 0.304 176.983 176.600 0.132 0.000 1.168 132 E CA -0.437 56.136 56.400 0.287 0.000 1.033 132 E CB -0.069 29.837 29.700 0.344 0.000 1.095 132 E HN 0.421 nan 8.360 nan 0.000 0.436 133 L N 6.125 127.399 121.223 0.085 0.000 2.852 133 L HA -0.160 4.180 4.340 0.000 0.000 0.281 133 L C 0.938 177.832 176.870 0.040 0.000 1.110 133 L CA -0.350 54.523 54.840 0.055 0.000 1.030 133 L CB 0.169 42.247 42.059 0.032 0.000 1.405 133 L HN 0.708 nan 8.230 nan 0.000 0.464 134 I N 4.453 125.061 120.570 0.064 0.000 2.110 134 I HA -0.136 4.034 4.170 0.000 0.000 0.236 134 I C 1.058 177.185 176.117 0.017 0.000 1.068 134 I CA 1.266 62.601 61.300 0.059 0.000 1.333 134 I CB -0.877 37.169 38.000 0.076 0.000 1.054 134 I HN 0.852 nan 8.210 nan 0.000 0.402 135 C N -0.397 118.907 119.300 0.007 0.000 3.275 135 C HA 0.610 5.070 4.460 0.000 0.000 0.340 135 C C -0.801 174.191 174.990 0.003 0.000 1.366 135 C CA -0.966 58.046 59.018 -0.010 0.000 1.227 135 C CB 1.223 28.933 27.740 -0.051 0.000 1.512 135 C HN 0.580 nan 8.230 nan 0.000 0.461 136 E N 1.208 121.416 120.200 0.013 0.000 2.235 136 E HA 0.861 5.211 4.350 0.000 0.000 0.265 136 E C -1.253 175.353 176.600 0.010 0.000 0.940 136 E CA -0.839 55.598 56.400 0.063 0.000 0.819 136 E CB 2.109 31.897 29.700 0.146 0.000 1.206 136 E HN 0.822 nan 8.360 nan 0.000 0.409 137 V N 1.919 121.864 119.914 0.052 0.000 2.851 137 V HA 0.563 4.683 4.120 0.000 0.000 0.307 137 V C -0.832 175.332 176.094 0.118 0.000 1.129 137 V CA -0.775 61.451 62.300 -0.124 0.000 0.932 137 V CB 1.163 32.720 31.823 -0.443 0.000 1.024 137 V HN 0.911 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.252 121.300 -0.080 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.404 57.345 0.098 0.000 1.226 138 W CB 0.000 29.526 29.460 0.109 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535