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 3fmv_1_B DATA FIRST_RESID 6 DATA SEQUENCE KLAVAVVCSS NXNRSXEAHN FLAKKGFNVR SYGTGERVKL PGXAFDKPNV DATA SEQUENCE YEFGTKYEDI YRDLESKDKE FYTQNGLLHX LDRNRRIKKC PERFQDTKEQ DATA SEQUENCE FDIIVTVEER VYDLVVXHXE SXESVDNRPV HVLNVDVVDN AEDALXGAFV DATA SEQUENCE ITDXINXXAK STDLDNDIDE LIQEFEERRK RVILHSVLFY 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.661 176.600 0.102 0.000 0.988 6 K CA 0.000 56.333 56.287 0.077 0.000 0.838 6 K CB 0.000 32.541 32.500 0.069 0.000 1.064 7 L N -0.821 120.487 121.223 0.142 0.000 2.445 7 L HA 0.883 5.186 4.340 -0.062 0.000 0.262 7 L C -0.675 176.299 176.870 0.173 0.000 0.974 7 L CA -1.206 53.719 54.840 0.143 0.000 0.822 7 L CB 1.875 44.013 42.059 0.132 0.000 1.339 7 L HN -0.040 nan 8.230 nan 0.000 0.409 8 A N 2.465 125.403 122.820 0.198 0.000 2.440 8 A HA 0.681 4.964 4.320 -0.062 0.000 0.251 8 A C -0.177 177.615 177.584 0.348 0.000 1.089 8 A CA -0.188 52.029 52.037 0.300 0.000 0.779 8 A CB 0.733 19.919 19.000 0.310 0.000 1.022 8 A HN 0.579 nan 8.150 nan 0.000 0.492 9 V N 0.655 120.736 119.914 0.278 0.000 3.040 9 V HA 0.830 4.913 4.120 -0.062 0.000 0.312 9 V C 0.046 175.952 176.094 -0.313 0.000 1.115 9 V CA -0.060 62.263 62.300 0.038 0.000 0.998 9 V CB 2.087 33.883 31.823 -0.045 0.000 1.042 9 V HN 1.454 nan 8.190 nan 0.000 0.433 10 A N 2.505 125.045 122.820 -0.468 0.000 2.429 10 A HA 0.812 5.094 4.320 -0.062 0.000 0.289 10 A C -1.277 176.150 177.584 -0.263 0.000 1.043 10 A CA -0.423 51.230 52.037 -0.640 0.000 0.722 10 A CB 1.596 19.789 19.000 -1.345 0.000 1.243 10 A HN 0.643 nan 8.150 nan 0.000 0.415 11 V N 2.053 121.870 119.914 -0.162 0.000 2.532 11 V HA 0.706 4.789 4.120 -0.062 0.000 0.295 11 V C -0.253 175.828 176.094 -0.021 0.000 1.041 11 V CA -0.471 61.781 62.300 -0.081 0.000 0.926 11 V CB 1.618 33.411 31.823 -0.050 0.000 0.992 11 V HN 0.717 nan 8.190 nan 0.000 0.457 12 V N 3.176 123.074 119.914 -0.028 0.000 2.733 12 V HA 0.451 4.534 4.120 -0.062 0.000 0.306 12 V C 0.096 176.192 176.094 0.003 0.000 1.084 12 V CA -0.486 61.814 62.300 -0.001 0.000 0.905 12 V CB 1.605 33.358 31.823 -0.116 0.000 1.010 12 V HN 1.201 nan 8.190 nan 0.000 0.424 13 C N 1.972 121.304 119.300 0.053 0.000 2.920 13 C HA 0.668 5.090 4.460 -0.062 0.000 0.114 13 C C 1.787 176.826 174.990 0.083 0.000 2.675 13 C CA 0.370 59.421 59.018 0.056 0.000 1.955 13 C CB 1.119 28.897 27.740 0.063 0.000 3.024 13 C HN 0.710 nan 8.230 nan 0.000 0.366 14 S N -0.680 115.086 115.700 0.109 0.000 2.524 14 S HA 0.242 4.675 4.470 -0.062 0.000 0.222 14 S C 1.230 175.967 174.600 0.229 0.000 1.040 14 S CA 0.602 58.886 58.200 0.141 0.000 0.915 14 S CB -0.050 63.212 63.200 0.103 0.000 0.831 14 S HN 0.786 nan 8.310 nan 0.000 0.492 15 S N 1.271 117.090 115.700 0.198 0.000 2.780 15 S HA 0.300 4.732 4.470 -0.062 0.000 0.248 15 S C 0.077 174.781 174.600 0.173 0.000 1.036 15 S CA -0.538 57.756 58.200 0.156 0.000 1.061 15 S CB -0.158 63.066 63.200 0.039 0.000 1.037 15 S HN 0.652 nan 8.310 nan 0.000 0.584 19 R N 1.251 121.772 120.500 0.036 0.000 2.261 19 R HA -0.209 4.094 4.340 -0.062 0.000 0.252 19 R C 1.206 177.524 176.300 0.029 0.000 1.116 19 R CA 2.216 58.331 56.100 0.027 0.000 0.942 19 R CB -1.106 29.207 30.300 0.023 0.000 0.932 19 R HN 0.344 nan 8.270 nan 0.000 0.441 23 A N 0.163 123.026 122.820 0.072 0.000 1.943 23 A HA 0.002 4.285 4.320 -0.062 0.000 0.213 23 A C 1.964 179.613 177.584 0.108 0.000 1.181 23 A CA 1.255 53.316 52.037 0.040 0.000 0.653 23 A CB -0.686 18.300 19.000 -0.023 0.000 0.833 23 A HN 0.373 nan 8.150 nan 0.000 0.451 24 H N 0.727 119.804 119.070 0.012 0.000 2.387 24 H HA -0.105 4.414 4.556 -0.062 0.000 0.299 24 H C 1.848 177.195 175.328 0.031 0.000 1.090 24 H CA 1.777 57.827 56.048 0.004 0.000 1.332 24 H CB -0.266 29.481 29.762 -0.024 0.000 1.386 24 H HN 0.660 nan 8.280 nan 0.000 0.516 25 N N -0.823 118.033 118.700 0.261 0.000 2.083 25 N HA -0.154 4.548 4.740 -0.062 0.000 0.190 25 N C 1.850 177.441 175.510 0.135 0.000 1.047 25 N CA 0.770 53.927 53.050 0.178 0.000 0.845 25 N CB -0.153 38.397 38.487 0.105 0.000 1.025 25 N HN 0.084 nan 8.380 nan 0.000 0.428 26 F N 1.785 121.718 119.950 -0.029 0.000 2.082 26 F HA -0.262 4.228 4.527 -0.063 0.000 0.298 26 F C 2.202 177.987 175.800 -0.024 0.000 1.091 26 F CA 1.411 59.364 58.000 -0.078 0.000 1.230 26 F CB -0.389 38.521 39.000 -0.151 0.000 0.983 26 F HN 0.126 nan 8.300 nan 0.000 0.485 27 L N -1.216 120.131 121.223 0.206 0.000 2.027 27 L HA -0.210 4.093 4.340 -0.062 0.000 0.206 27 L C 2.707 179.690 176.870 0.188 0.000 1.074 27 L CA 1.199 56.158 54.840 0.197 0.000 0.745 27 L CB -1.187 40.907 42.059 0.058 0.000 0.898 27 L HN 0.134 nan 8.230 nan 0.000 0.433 28 A N 0.180 123.039 122.820 0.066 0.000 1.877 28 A HA -0.206 4.076 4.320 -0.062 0.000 0.216 28 A C 2.307 179.892 177.584 0.002 0.000 1.186 28 A CA 1.621 53.673 52.037 0.026 0.000 0.620 28 A CB -0.392 18.623 19.000 0.025 0.000 0.822 28 A HN 0.309 nan 8.150 nan 0.000 0.443 29 K N -0.885 119.505 120.400 -0.017 0.000 2.280 29 K HA -0.101 4.182 4.320 -0.062 0.000 0.202 29 K C 1.489 178.044 176.600 -0.074 0.000 1.047 29 K CA 1.297 57.541 56.287 -0.072 0.000 0.942 29 K CB -0.028 32.385 32.500 -0.144 0.000 0.739 29 K HN 0.153 nan 8.250 nan 0.000 0.457 30 K N -0.629 119.760 120.400 -0.017 0.000 2.404 30 K HA 0.033 4.315 4.320 -0.062 0.000 0.194 30 K C 0.844 177.317 176.600 -0.211 0.000 1.023 30 K CA 0.612 56.883 56.287 -0.026 0.000 1.094 30 K CB 0.584 33.200 32.500 0.193 0.000 0.841 30 K HN 0.291 nan 8.250 nan 0.000 0.523 31 G N -0.395 108.305 108.800 -0.167 0.000 2.284 31 G HA2 -0.266 3.657 3.960 -0.062 0.000 0.230 31 G HA3 -0.266 3.657 3.960 -0.062 0.000 0.230 31 G C 0.148 174.898 174.900 -0.251 0.000 1.021 31 G CA -0.124 44.827 45.100 -0.249 0.000 0.619 31 G HN 0.179 nan 8.290 nan 0.000 0.510 32 F N 1.824 121.759 119.950 -0.025 0.000 2.626 32 F HA 0.216 4.705 4.527 -0.063 0.000 0.354 32 F C 1.171 176.950 175.800 -0.035 0.000 1.168 32 F CA 0.557 58.542 58.000 -0.025 0.000 1.368 32 F CB 0.319 39.300 39.000 -0.031 0.000 1.092 32 F HN 0.242 nan 8.300 nan 0.000 0.612 33 N N 1.789 120.610 118.700 0.202 0.000 2.415 33 N HA 0.370 5.072 4.740 -0.062 0.000 0.250 33 N C -1.511 174.051 175.510 0.087 0.000 1.127 33 N CA -0.297 52.824 53.050 0.118 0.000 0.945 33 N CB 0.540 39.106 38.487 0.131 0.000 1.196 33 N HN 0.447 nan 8.380 nan 0.000 0.499 34 V N 4.173 124.070 119.914 -0.028 0.000 2.709 34 V HA 0.576 4.659 4.120 -0.062 0.000 0.308 34 V C -1.148 174.782 176.094 -0.273 0.000 1.062 34 V CA -0.749 61.450 62.300 -0.169 0.000 0.901 34 V CB 1.702 33.339 31.823 -0.311 0.000 1.003 34 V HN 0.624 nan 8.190 nan 0.000 0.425 35 R N 3.667 124.078 120.500 -0.149 0.000 2.803 35 R HA 0.766 5.068 4.340 -0.062 0.000 0.276 35 R C -0.917 175.301 176.300 -0.137 0.000 0.978 35 R CA -0.507 55.573 56.100 -0.032 0.000 0.939 35 R CB 2.231 32.657 30.300 0.210 0.000 1.179 35 R HN 0.882 nan 8.270 nan 0.000 0.472 36 S N 0.889 116.516 115.700 -0.122 0.000 2.536 36 S HA 0.721 5.153 4.470 -0.062 0.000 0.287 36 S C -1.181 173.109 174.600 -0.517 0.000 1.101 36 S CA -0.711 57.397 58.200 -0.153 0.000 0.950 36 S CB 1.240 64.530 63.200 0.150 0.000 1.056 36 S HN 0.523 nan 8.310 nan 0.000 0.481 37 Y N 0.319 120.720 120.300 0.169 0.000 2.805 37 Y HA 0.871 5.385 4.550 -0.060 0.000 0.323 37 Y C 0.663 176.667 175.900 0.175 0.000 1.279 37 Y CA -0.721 57.496 58.100 0.194 0.000 1.103 37 Y CB 1.631 40.261 38.460 0.282 0.000 1.324 37 Y HN 1.095 nan 8.280 nan 0.000 0.498 38 G N -1.024 107.999 108.800 0.373 0.000 2.612 38 G HA2 0.480 4.403 3.960 -0.062 0.000 0.298 38 G HA3 0.480 4.403 3.960 -0.062 0.000 0.298 38 G C -0.196 174.807 174.900 0.172 0.000 1.336 38 G CA -0.326 44.960 45.100 0.310 0.000 0.953 38 G HN 0.683 nan 8.290 nan 0.000 0.482 39 T N -1.554 113.081 114.554 0.136 0.000 2.990 39 T HA 0.327 4.639 4.350 -0.062 0.000 0.249 39 T C 1.542 176.308 174.700 0.110 0.000 1.039 39 T CA 0.825 62.968 62.100 0.071 0.000 1.036 39 T CB -0.028 68.847 68.868 0.010 0.000 0.994 39 T HN 1.014 nan 8.240 nan 0.000 0.489 40 G N 1.262 110.182 108.800 0.201 0.000 2.939 40 G HA2 0.061 3.984 3.960 -0.062 0.000 0.257 40 G HA3 0.061 3.984 3.960 -0.062 0.000 0.257 40 G C 0.696 175.756 174.900 0.266 0.000 1.259 40 G CA -0.163 45.070 45.100 0.223 0.000 0.928 40 G HN 0.301 nan 8.290 nan 0.000 0.615 41 E N 0.279 120.609 120.200 0.216 0.000 2.028 41 E HA -0.017 4.296 4.350 -0.062 0.000 0.190 41 E C 1.022 177.821 176.600 0.332 0.000 0.984 41 E CA 0.966 57.485 56.400 0.198 0.000 0.800 41 E CB 0.159 29.931 29.700 0.121 0.000 0.758 41 E HN 0.456 nan 8.360 nan 0.000 0.448 42 R N -0.496 120.158 120.500 0.255 0.000 2.888 42 R HA 0.457 4.760 4.340 -0.062 0.000 0.264 42 R C -0.890 175.312 176.300 -0.163 0.000 1.045 42 R CA -0.747 55.414 56.100 0.103 0.000 0.962 42 R CB 1.783 32.102 30.300 0.031 0.000 1.210 42 R HN -0.185 nan 8.270 nan 0.000 0.479 43 V N 2.231 121.855 119.914 -0.482 0.000 2.432 43 V HA 0.241 4.324 4.120 -0.062 0.000 0.271 43 V C -0.302 175.729 176.094 -0.106 0.000 1.046 43 V CA -0.137 61.907 62.300 -0.427 0.000 0.945 43 V CB 0.407 31.918 31.823 -0.520 0.000 0.992 43 V HN 0.710 nan 8.190 nan 0.000 0.471 44 K N 4.912 125.290 120.400 -0.037 0.000 2.468 44 K HA 0.848 5.131 4.320 -0.062 0.000 0.252 44 K C -1.792 174.841 176.600 0.054 0.000 0.932 44 K CA -0.886 55.409 56.287 0.014 0.000 0.794 44 K CB 2.019 34.514 32.500 -0.008 0.000 1.241 44 K HN 0.290 nan 8.250 nan 0.000 0.428 45 L N 2.020 123.295 121.223 0.088 0.000 2.279 45 L HA 0.631 4.934 4.340 -0.062 0.000 0.262 45 L C -2.377 174.559 176.870 0.110 0.000 1.019 45 L CA -2.321 52.580 54.840 0.102 0.000 0.823 45 L CB 1.015 43.146 42.059 0.121 0.000 1.358 45 L HN 0.616 nan 8.230 nan 0.000 0.432 46 P HA 0.263 nan 4.420 nan 0.000 0.271 46 P C -0.517 176.935 177.300 0.252 0.000 1.233 46 P CA 0.044 63.251 63.100 0.177 0.000 0.795 46 P CB 0.435 32.249 31.700 0.191 0.000 0.936 50 F N 0.407 120.374 119.950 0.029 0.000 2.269 50 F HA 0.041 4.531 4.527 -0.062 0.000 0.301 50 F C 1.110 176.929 175.800 0.031 0.000 1.082 50 F CA 1.756 59.777 58.000 0.036 0.000 1.360 50 F CB -0.080 38.937 39.000 0.027 0.000 1.041 50 F HN 0.464 nan 8.300 nan 0.000 0.512 51 D N -0.280 119.580 120.400 -0.900 0.000 2.538 51 D HA 0.139 4.741 4.640 -0.062 0.000 0.231 51 D C -0.226 175.860 176.300 -0.355 0.000 1.229 51 D CA -0.147 53.450 54.000 -0.672 0.000 0.828 51 D CB 0.067 40.272 40.800 -0.993 0.000 1.035 51 D HN 0.182 nan 8.370 nan 0.000 0.495 52 K N 2.063 122.329 120.400 -0.224 0.000 2.895 52 K HA 0.334 4.617 4.320 -0.062 0.000 0.191 52 K C -2.880 173.696 176.600 -0.042 0.000 1.117 52 K CA -1.322 54.889 56.287 -0.126 0.000 0.988 52 K CB 1.541 33.969 32.500 -0.120 0.000 1.181 52 K HN 0.021 nan 8.250 nan 0.000 0.598 53 P HA 0.380 nan 4.420 nan 0.000 0.287 53 P C -1.013 176.271 177.300 -0.027 0.000 1.279 53 P CA -0.822 62.289 63.100 0.017 0.000 0.867 53 P CB 1.145 32.855 31.700 0.017 0.000 1.127 54 N N -0.065 118.633 118.700 -0.004 0.000 2.458 54 N HA 0.353 5.056 4.740 -0.062 0.000 0.270 54 N C -0.550 174.816 175.510 -0.241 0.000 1.102 54 N CA -0.228 52.747 53.050 -0.125 0.000 0.967 54 N CB 0.528 39.036 38.487 0.036 0.000 1.078 54 N HN 0.108 nan 8.380 nan 0.000 0.471 55 V N 2.564 122.170 119.914 -0.513 0.000 2.604 55 V HA 0.544 4.627 4.120 -0.062 0.000 0.305 55 V C -0.882 174.760 176.094 -0.754 0.000 1.043 55 V CA -0.719 61.329 62.300 -0.420 0.000 0.888 55 V CB 0.691 32.380 31.823 -0.224 0.000 0.995 55 V HN 0.552 nan 8.190 nan 0.000 0.429 56 Y N 0.140 120.381 120.300 -0.098 0.000 2.638 56 Y HA 0.480 4.992 4.550 -0.063 0.000 0.339 56 Y C 0.145 175.966 175.900 -0.131 0.000 1.084 56 Y CA -1.012 57.025 58.100 -0.105 0.000 1.068 56 Y CB 1.378 39.767 38.460 -0.119 0.000 1.294 56 Y HN 0.613 nan 8.280 nan 0.000 0.480 57 E N 0.605 120.861 120.200 0.093 0.000 2.338 57 E HA 0.110 4.423 4.350 -0.062 0.000 0.272 57 E C -0.527 176.084 176.600 0.018 0.000 1.029 57 E CA -0.232 56.201 56.400 0.055 0.000 0.872 57 E CB 0.438 30.180 29.700 0.070 0.000 1.015 57 E HN 0.595 nan 8.360 nan 0.000 0.417 58 F N 3.328 123.296 119.950 0.031 0.000 2.697 58 F HA 0.130 4.621 4.527 -0.060 0.000 0.298 58 F C 1.212 177.002 175.800 -0.016 0.000 1.308 58 F CA 0.862 58.867 58.000 0.009 0.000 1.447 58 F CB 0.096 39.112 39.000 0.028 0.000 1.082 58 F HN 0.591 nan 8.300 nan 0.000 0.517 59 G N -1.509 107.359 108.800 0.112 0.000 2.626 59 G HA2 -0.015 3.908 3.960 -0.062 0.000 0.193 59 G HA3 -0.015 3.908 3.960 -0.062 0.000 0.193 59 G C 0.424 175.313 174.900 -0.017 0.000 1.195 59 G CA 0.227 45.365 45.100 0.063 0.000 0.864 59 G HN 0.298 nan 8.290 nan 0.000 0.790 60 T N 0.869 115.395 114.554 -0.046 0.000 2.934 60 T HA 0.269 4.582 4.350 -0.062 0.000 0.306 60 T C 0.262 174.863 174.700 -0.165 0.000 1.042 60 T CA -0.030 62.018 62.100 -0.087 0.000 1.145 60 T CB 1.219 70.037 68.868 -0.082 0.000 0.982 60 T HN 0.153 nan 8.240 nan 0.000 0.544 61 K N 2.192 122.524 120.400 -0.112 0.000 2.414 61 K HA 0.047 4.329 4.320 -0.062 0.000 0.272 61 K C 0.491 177.022 176.600 -0.115 0.000 0.993 61 K CA -0.199 56.028 56.287 -0.100 0.000 0.964 61 K CB 0.256 32.744 32.500 -0.021 0.000 0.925 61 K HN 0.617 nan 8.250 nan 0.000 0.487 62 Y N 1.044 121.299 120.300 -0.076 0.000 2.293 62 Y HA -0.209 4.303 4.550 -0.063 0.000 0.291 62 Y C 2.373 178.229 175.900 -0.073 0.000 1.137 62 Y CA 1.260 59.299 58.100 -0.101 0.000 1.202 62 Y CB -0.133 38.271 38.460 -0.094 0.000 0.990 62 Y HN 0.759 nan 8.280 nan 0.000 0.537 63 E N 0.377 120.651 120.200 0.123 0.000 2.012 63 E HA -0.242 4.071 4.350 -0.062 0.000 0.197 63 E C 1.575 178.228 176.600 0.088 0.000 1.007 63 E CA 1.648 58.115 56.400 0.112 0.000 0.816 63 E CB -0.081 29.666 29.700 0.078 0.000 0.762 63 E HN 0.422 nan 8.360 nan 0.000 0.451 64 D N 0.172 120.578 120.400 0.011 0.000 2.228 64 D HA -0.181 4.422 4.640 -0.062 0.000 0.203 64 D C 1.865 178.101 176.300 -0.107 0.000 0.988 64 D CA 0.877 54.854 54.000 -0.038 0.000 0.864 64 D CB -0.120 40.651 40.800 -0.049 0.000 0.928 64 D HN 0.253 nan 8.370 nan 0.000 0.469 65 I N 0.017 120.482 120.570 -0.175 0.000 2.617 65 I HA -0.193 3.939 4.170 -0.062 0.000 0.256 65 I C 2.013 178.057 176.117 -0.121 0.000 1.167 65 I CA 0.481 61.557 61.300 -0.374 0.000 1.469 65 I CB -0.437 37.256 38.000 -0.513 0.000 1.098 65 I HN -0.017 nan 8.210 nan 0.000 0.436 66 Y N 1.330 121.550 120.300 -0.133 0.000 2.286 66 Y HA -0.114 4.399 4.550 -0.062 0.000 0.293 66 Y C 2.721 178.588 175.900 -0.054 0.000 1.124 66 Y CA 1.433 59.485 58.100 -0.080 0.000 1.178 66 Y CB -0.347 38.085 38.460 -0.047 0.000 1.010 66 Y HN 0.031 nan 8.280 nan 0.000 0.536 67 R N 0.440 120.869 120.500 -0.119 0.000 2.073 67 R HA -0.177 4.125 4.340 -0.062 0.000 0.234 67 R C 2.242 178.459 176.300 -0.138 0.000 1.134 67 R CA 1.858 57.844 56.100 -0.189 0.000 0.952 67 R CB -0.669 29.582 30.300 -0.082 0.000 0.850 67 R HN 0.380 nan 8.270 nan 0.000 0.433 68 D N 0.097 120.449 120.400 -0.079 0.000 2.127 68 D HA -0.200 4.403 4.640 -0.062 0.000 0.190 68 D C 1.774 178.061 176.300 -0.022 0.000 1.000 68 D CA 1.349 55.338 54.000 -0.018 0.000 0.839 68 D CB 0.049 40.864 40.800 0.025 0.000 0.955 68 D HN 0.166 nan 8.370 nan 0.000 0.446 69 L N 1.221 122.402 121.223 -0.070 0.000 2.131 69 L HA -0.097 4.206 4.340 -0.062 0.000 0.210 69 L C 2.403 179.273 176.870 0.000 0.000 1.092 69 L CA 1.162 55.936 54.840 -0.110 0.000 0.759 69 L CB -1.302 40.581 42.059 -0.294 0.000 0.903 69 L HN 0.217 nan 8.230 nan 0.000 0.435 70 E N 0.283 120.414 120.200 -0.114 0.000 2.051 70 E HA -0.181 4.131 4.350 -0.062 0.000 0.192 70 E C 2.056 178.635 176.600 -0.035 0.000 0.991 70 E CA 1.559 57.876 56.400 -0.137 0.000 0.799 70 E CB 0.162 29.628 29.700 -0.390 0.000 0.748 70 E HN 0.522 nan 8.360 nan 0.000 0.449 71 S N -0.128 115.548 115.700 -0.040 0.000 2.584 71 S HA -0.036 4.396 4.470 -0.062 0.000 0.240 71 S C 1.037 175.658 174.600 0.036 0.000 0.975 71 S CA 0.487 58.683 58.200 -0.006 0.000 0.949 71 S CB 0.097 63.291 63.200 -0.010 0.000 0.761 71 S HN 0.069 nan 8.310 nan 0.000 0.536 72 K N 0.659 121.108 120.400 0.082 0.000 2.479 72 K HA 0.272 4.554 4.320 -0.062 0.000 0.284 72 K C -0.851 175.847 176.600 0.163 0.000 0.968 72 K CA -0.668 55.696 56.287 0.128 0.000 1.226 72 K CB -0.205 32.409 32.500 0.189 0.000 3.370 72 K HN -0.069 nan 8.250 nan 0.000 1.103 73 D N 2.177 122.719 120.400 0.237 0.000 2.738 73 D HA -0.033 4.569 4.640 -0.062 0.000 0.226 73 D C 0.777 177.228 176.300 0.253 0.000 1.070 73 D CA 0.478 54.577 54.000 0.165 0.000 1.153 73 D CB 0.134 40.918 40.800 -0.027 0.000 1.141 73 D HN 0.252 nan 8.370 nan 0.000 0.459 74 K N 1.270 121.784 120.400 0.191 0.000 2.097 74 K HA -0.323 3.960 4.320 -0.062 0.000 0.214 74 K C 1.648 178.343 176.600 0.160 0.000 1.052 74 K CA 1.792 58.175 56.287 0.160 0.000 0.932 74 K CB -0.054 32.495 32.500 0.082 0.000 0.716 74 K HN 0.247 nan 8.250 nan 0.000 0.455 75 E N -0.334 119.940 120.200 0.122 0.000 2.006 75 E HA -0.169 4.144 4.350 -0.062 0.000 0.192 75 E C 1.911 178.571 176.600 0.101 0.000 0.993 75 E CA 1.784 58.243 56.400 0.099 0.000 0.808 75 E CB -0.795 28.952 29.700 0.078 0.000 0.764 75 E HN 0.350 nan 8.360 nan 0.000 0.449 76 F N -0.113 119.789 119.950 -0.080 0.000 2.063 76 F HA -0.325 4.164 4.527 -0.062 0.000 0.298 76 F C 1.829 177.523 175.800 -0.176 0.000 1.105 76 F CA 2.054 59.938 58.000 -0.194 0.000 1.215 76 F CB -0.433 38.337 39.000 -0.383 0.000 0.972 76 F HN 0.163 nan 8.300 nan 0.000 0.483 77 Y N 0.307 120.684 120.300 0.128 0.000 2.439 77 Y HA -0.103 4.410 4.550 -0.062 0.000 0.292 77 Y C 2.754 178.659 175.900 0.009 0.000 1.130 77 Y CA 1.342 59.463 58.100 0.035 0.000 1.254 77 Y CB -1.334 37.231 38.460 0.175 0.000 1.000 77 Y HN 0.239 nan 8.280 nan 0.000 0.554 78 T N -3.503 111.147 114.554 0.160 0.000 3.043 78 T HA -0.095 4.218 4.350 -0.062 0.000 0.263 78 T C 1.725 176.442 174.700 0.030 0.000 1.094 78 T CA 0.946 63.120 62.100 0.123 0.000 1.127 78 T CB -0.016 68.926 68.868 0.123 0.000 0.905 78 T HN 0.111 nan 8.240 nan 0.000 0.490 79 Q N 2.572 122.340 119.800 -0.052 0.000 2.163 79 Q HA 0.079 4.381 4.340 -0.062 0.000 0.198 79 Q C 1.892 177.791 176.000 -0.169 0.000 0.954 79 Q CA 1.441 57.178 55.803 -0.110 0.000 0.851 79 Q CB -0.344 28.311 28.738 -0.137 0.000 0.928 79 Q HN 0.832 nan 8.270 nan 0.000 0.459 80 N N -1.527 117.011 118.700 -0.270 0.000 2.398 80 N HA 0.102 4.805 4.740 -0.062 0.000 0.188 80 N C 0.981 176.434 175.510 -0.096 0.000 1.122 80 N CA 0.966 53.869 53.050 -0.245 0.000 0.866 80 N CB 0.460 38.696 38.487 -0.419 0.000 0.970 80 N HN 0.238 nan 8.380 nan 0.000 0.462 81 G N 0.058 108.830 108.800 -0.048 0.000 2.299 81 G HA2 -0.328 3.595 3.960 -0.062 0.000 0.237 81 G HA3 -0.328 3.595 3.960 -0.062 0.000 0.237 81 G C 0.816 175.748 174.900 0.054 0.000 1.027 81 G CA 0.321 45.409 45.100 -0.020 0.000 0.619 81 G HN 0.225 nan 8.290 nan 0.000 0.513 82 L N 0.589 121.865 121.223 0.090 0.000 2.058 82 L HA -0.217 4.086 4.340 -0.062 0.000 0.226 82 L C 3.099 180.033 176.870 0.106 0.000 1.089 82 L CA 2.833 57.742 54.840 0.114 0.000 0.799 82 L CB -1.200 40.967 42.059 0.180 0.000 0.900 82 L HN 0.530 nan 8.230 nan 0.000 0.442 83 L N -1.438 119.882 121.223 0.162 0.000 2.012 83 L HA -0.203 4.100 4.340 -0.062 0.000 0.210 83 L C 1.920 178.774 176.870 -0.026 0.000 1.073 83 L CA 0.712 55.648 54.840 0.160 0.000 0.748 83 L CB -0.893 41.394 42.059 0.379 0.000 0.891 83 L HN 0.446 nan 8.230 nan 0.000 0.431 87 D N 1.077 121.206 120.400 -0.452 0.000 2.123 87 D HA -0.148 4.454 4.640 -0.062 0.000 0.200 87 D C 2.010 178.081 176.300 -0.382 0.000 0.976 87 D CA 1.225 54.920 54.000 -0.509 0.000 0.831 87 D CB 0.236 40.682 40.800 -0.590 0.000 0.974 87 D HN 0.090 nan 8.370 nan 0.000 0.469 88 R N -0.026 120.246 120.500 -0.381 0.000 2.237 88 R HA -0.063 4.240 4.340 -0.062 0.000 0.219 88 R C 1.049 177.159 176.300 -0.316 0.000 1.080 88 R CA 0.918 56.824 56.100 -0.323 0.000 0.995 88 R CB -0.076 30.059 30.300 -0.275 0.000 0.875 88 R HN 0.215 nan 8.270 nan 0.000 0.462 89 N N 1.183 119.624 118.700 -0.432 0.000 2.336 89 N HA -0.119 4.584 4.740 -0.062 0.000 0.177 89 N C 1.679 176.866 175.510 -0.537 0.000 1.018 89 N CA 1.051 53.700 53.050 -0.670 0.000 0.878 89 N CB -0.270 37.429 38.487 -1.313 0.000 0.997 89 N HN 0.408 nan 8.380 nan 0.000 0.433 90 R N 1.404 121.695 120.500 -0.348 0.000 2.159 90 R HA -0.013 4.289 4.340 -0.062 0.000 0.237 90 R C 1.371 177.607 176.300 -0.107 0.000 1.131 90 R CA 1.110 57.135 56.100 -0.125 0.000 0.982 90 R CB -0.371 29.877 30.300 -0.086 0.000 0.868 90 R HN 0.147 nan 8.270 nan 0.000 0.453 91 R N 0.241 120.647 120.500 -0.156 0.000 2.299 91 R HA 0.152 4.454 4.340 -0.062 0.000 0.197 91 R C 1.289 177.533 176.300 -0.094 0.000 0.971 91 R CA 0.383 56.415 56.100 -0.113 0.000 1.030 91 R CB 0.179 30.402 30.300 -0.128 0.000 0.932 91 R HN 0.302 nan 8.270 nan 0.000 0.477 92 I N -0.560 119.934 120.570 -0.125 0.000 3.518 92 I HA 0.138 4.271 4.170 -0.062 0.000 0.260 92 I C 0.656 176.735 176.117 -0.062 0.000 1.148 92 I CA 0.419 61.657 61.300 -0.102 0.000 1.440 92 I CB -0.438 37.441 38.000 -0.202 0.000 1.485 92 I HN -0.081 nan 8.210 nan 0.000 0.456 93 K N 1.053 121.415 120.400 -0.063 0.000 2.328 93 K HA 0.258 4.540 4.320 -0.062 0.000 0.246 93 K C 0.488 177.194 176.600 0.176 0.000 0.955 93 K CA -0.472 55.851 56.287 0.059 0.000 0.817 93 K CB 3.024 35.576 32.500 0.087 0.000 1.208 93 K HN -0.284 nan 8.250 nan 0.000 0.432 94 K N 0.699 121.183 120.400 0.140 0.000 2.001 94 K HA -0.012 4.270 4.320 -0.062 0.000 0.208 94 K C 0.109 176.792 176.600 0.139 0.000 1.048 94 K CA 1.478 57.840 56.287 0.125 0.000 0.932 94 K CB -0.141 32.393 32.500 0.056 0.000 0.715 94 K HN 0.699 nan 8.250 nan 0.000 0.437 95 C N -0.736 118.543 119.300 -0.035 0.000 3.086 95 C HA 0.619 5.042 4.460 -0.062 0.000 0.311 95 C C -2.793 171.899 174.990 -0.496 0.000 1.260 95 C CA -2.647 56.093 59.018 -0.464 0.000 1.426 95 C CB 1.725 29.325 27.740 -0.234 0.000 1.826 95 C HN 0.254 nan 8.230 nan 0.000 0.474 96 P HA 0.251 nan 4.420 nan 0.000 0.266 96 P C -0.833 176.582 177.300 0.192 0.000 1.195 96 P CA 0.910 63.876 63.100 -0.224 0.000 0.768 96 P CB 0.516 32.038 31.700 -0.296 0.000 0.838 97 E N 1.852 122.258 120.200 0.345 0.000 2.246 97 E HA 0.438 4.751 4.350 -0.062 0.000 0.266 97 E C -0.422 176.294 176.600 0.193 0.000 0.880 97 E CA -1.204 55.392 56.400 0.327 0.000 0.762 97 E CB 1.888 31.767 29.700 0.298 0.000 1.180 97 E HN 0.320 nan 8.360 nan 0.000 0.416 98 R N 2.506 122.726 120.500 -0.468 0.000 2.489 98 R HA 0.044 4.346 4.340 -0.062 0.000 0.287 98 R C 0.147 176.312 176.300 -0.226 0.000 1.053 98 R CA -0.141 55.492 56.100 -0.779 0.000 1.036 98 R CB 0.276 29.895 30.300 -1.135 0.000 0.966 98 R HN 0.748 nan 8.270 nan 0.000 0.432 99 F N 3.808 123.604 119.950 -0.256 0.000 2.095 99 F HA -0.230 4.259 4.527 -0.063 0.000 0.298 99 F C 1.667 177.182 175.800 -0.476 0.000 1.104 99 F CA 1.785 59.579 58.000 -0.344 0.000 1.232 99 F CB 0.056 38.944 39.000 -0.185 0.000 0.987 99 F HN 0.661 nan 8.300 nan 0.000 0.475 100 Q N 0.354 119.858 119.800 -0.494 0.000 2.152 100 Q HA -0.162 4.140 4.340 -0.062 0.000 0.206 100 Q C 0.025 175.707 176.000 -0.531 0.000 0.985 100 Q CA 1.663 56.944 55.803 -0.871 0.000 0.863 100 Q CB -0.462 27.999 28.738 -0.461 0.000 0.904 100 Q HN 0.455 nan 8.270 nan 0.000 0.422 101 D N 0.318 120.496 120.400 -0.370 0.000 2.524 101 D HA 0.186 4.789 4.640 -0.062 0.000 0.222 101 D C -0.547 175.589 176.300 -0.273 0.000 1.142 101 D CA 0.132 53.992 54.000 -0.234 0.000 0.973 101 D CB 0.774 41.483 40.800 -0.153 0.000 1.025 101 D HN -0.111 nan 8.370 nan 0.000 0.519 102 T N 0.278 114.637 114.554 -0.325 0.000 3.225 102 T HA 0.070 4.383 4.350 -0.062 0.000 0.356 102 T C 0.228 174.766 174.700 -0.271 0.000 1.460 102 T CA -0.601 61.307 62.100 -0.319 0.000 1.126 102 T CB 1.354 69.858 68.868 -0.607 0.000 1.321 102 T HN -0.095 nan 8.240 nan 0.000 0.478 103 K N 1.505 121.793 120.400 -0.187 0.000 2.323 103 K HA 0.173 4.455 4.320 -0.062 0.000 0.197 103 K C 0.497 176.940 176.600 -0.261 0.000 1.043 103 K CA 0.185 56.363 56.287 -0.182 0.000 0.997 103 K CB 0.236 32.657 32.500 -0.132 0.000 0.807 103 K HN 0.606 nan 8.250 nan 0.000 0.497 104 E N 2.571 122.610 120.200 -0.268 0.000 2.502 104 E HA -0.081 4.232 4.350 -0.062 0.000 0.261 104 E C 0.028 176.154 176.600 -0.790 0.000 0.974 104 E CA 0.668 56.803 56.400 -0.442 0.000 0.936 104 E CB 0.316 29.835 29.700 -0.301 0.000 0.926 104 E HN 0.172 nan 8.360 nan 0.000 0.459 105 Q N 2.407 121.653 119.800 -0.923 0.000 2.293 105 Q HA 0.474 4.776 4.340 -0.062 0.000 0.261 105 Q C -0.644 174.880 176.000 -0.793 0.000 0.960 105 Q CA -0.430 54.735 55.803 -1.063 0.000 0.882 105 Q CB 0.965 29.040 28.738 -1.106 0.000 1.275 105 Q HN 0.286 nan 8.270 nan 0.000 0.445 106 F N 0.031 120.153 119.950 0.287 0.000 2.598 106 F HA 0.306 4.797 4.527 -0.060 0.000 0.327 106 F C 1.043 177.036 175.800 0.321 0.000 1.057 106 F CA -0.948 57.220 58.000 0.279 0.000 0.957 106 F CB 1.174 40.338 39.000 0.273 0.000 1.278 106 F HN 0.435 nan 8.300 nan 0.000 0.484 107 D N 0.349 121.000 120.400 0.419 0.000 2.301 107 D HA 0.223 4.826 4.640 -0.062 0.000 0.206 107 D C 0.154 176.641 176.300 0.312 0.000 0.979 107 D CA 1.251 55.443 54.000 0.321 0.000 0.874 107 D CB 0.723 41.667 40.800 0.240 0.000 0.968 107 D HN 0.189 nan 8.370 nan 0.000 0.510 108 I N 1.642 122.368 120.570 0.260 0.000 2.499 108 I HA 0.304 4.437 4.170 -0.062 0.000 0.288 108 I C -0.661 175.523 176.117 0.111 0.000 1.048 108 I CA -0.531 60.864 61.300 0.158 0.000 1.062 108 I CB 2.712 40.736 38.000 0.040 0.000 1.238 108 I HN -0.319 nan 8.210 nan 0.000 0.426 109 I N 6.898 127.522 120.570 0.091 0.000 2.405 109 I HA 0.310 4.443 4.170 -0.062 0.000 0.280 109 I C -0.527 175.581 176.117 -0.014 0.000 1.027 109 I CA -0.769 60.546 61.300 0.024 0.000 1.161 109 I CB 1.647 39.685 38.000 0.063 0.000 1.300 109 I HN 0.171 nan 8.210 nan 0.000 0.463 110 V N 5.078 124.956 119.914 -0.061 0.000 2.333 110 V HA 0.233 4.316 4.120 -0.062 0.000 0.274 110 V C 0.747 176.808 176.094 -0.055 0.000 1.028 110 V CA -0.527 61.739 62.300 -0.057 0.000 0.851 110 V CB 1.224 32.987 31.823 -0.099 0.000 1.000 110 V HN 0.820 nan 8.190 nan 0.000 0.456 111 T N 1.530 116.075 114.554 -0.016 0.000 2.882 111 T HA 0.402 4.714 4.350 -0.062 0.000 0.287 111 T C 0.728 175.419 174.700 -0.015 0.000 1.014 111 T CA -0.028 62.067 62.100 -0.009 0.000 1.049 111 T CB 1.695 70.609 68.868 0.076 0.000 1.001 111 T HN 0.769 nan 8.240 nan 0.000 0.525 112 V N -2.167 117.741 119.914 -0.010 0.000 3.276 112 V HA 0.532 4.615 4.120 -0.062 0.000 0.319 112 V C 0.003 176.094 176.094 -0.006 0.000 1.427 112 V CA -0.108 62.184 62.300 -0.013 0.000 1.102 112 V CB -1.220 30.598 31.823 -0.009 0.000 1.020 112 V HN 1.103 nan 8.190 nan 0.000 0.456 113 E N -0.483 119.719 120.200 0.003 0.000 2.401 113 E HA 0.243 4.555 4.350 -0.062 0.000 0.280 113 E C 0.177 176.790 176.600 0.022 0.000 1.039 113 E CA -0.279 56.125 56.400 0.007 0.000 0.814 113 E CB 1.821 31.534 29.700 0.021 0.000 1.275 113 E HN 0.095 nan 8.360 nan 0.000 0.448 114 E N 1.392 121.598 120.200 0.010 0.000 2.051 114 E HA -0.194 4.119 4.350 -0.062 0.000 0.192 114 E C 1.681 178.336 176.600 0.092 0.000 0.991 114 E CA 1.114 57.531 56.400 0.029 0.000 0.799 114 E CB 0.175 29.876 29.700 0.002 0.000 0.748 114 E HN 0.376 nan 8.360 nan 0.000 0.449 115 R N -0.175 120.363 120.500 0.062 0.000 2.117 115 R HA -0.147 4.155 4.340 -0.062 0.000 0.243 115 R C 2.195 178.534 176.300 0.065 0.000 1.143 115 R CA 1.243 57.380 56.100 0.062 0.000 0.968 115 R CB -0.265 30.063 30.300 0.047 0.000 0.863 115 R HN 0.108 nan 8.270 nan 0.000 0.444 116 V N -0.623 119.328 119.914 0.062 0.000 2.488 116 V HA -0.204 3.879 4.120 -0.062 0.000 0.246 116 V C 1.738 177.851 176.094 0.031 0.000 1.046 116 V CA 1.580 63.899 62.300 0.031 0.000 1.053 116 V CB -0.652 31.180 31.823 0.015 0.000 0.679 116 V HN 0.342 nan 8.190 nan 0.000 0.458 117 Y N 1.628 121.891 120.300 -0.061 0.000 2.165 117 Y HA -0.273 4.241 4.550 -0.060 0.000 0.286 117 Y C 2.359 178.228 175.900 -0.052 0.000 1.155 117 Y CA 2.098 60.157 58.100 -0.068 0.000 1.164 117 Y CB -0.340 38.093 38.460 -0.044 0.000 0.978 117 Y HN 0.304 nan 8.280 nan 0.000 0.513 118 D N 0.142 120.589 120.400 0.079 0.000 2.092 118 D HA -0.177 4.426 4.640 -0.062 0.000 0.193 118 D C 2.142 178.391 176.300 -0.085 0.000 0.994 118 D CA 1.624 55.604 54.000 -0.034 0.000 0.828 118 D CB -0.376 40.459 40.800 0.059 0.000 0.963 118 D HN 0.312 nan 8.370 nan 0.000 0.450 119 L N 0.666 121.869 121.223 -0.034 0.000 2.042 119 L HA -0.154 4.149 4.340 -0.062 0.000 0.210 119 L C 2.603 179.458 176.870 -0.025 0.000 1.076 119 L CA 0.923 55.757 54.840 -0.010 0.000 0.749 119 L CB -1.015 41.050 42.059 0.010 0.000 0.893 119 L HN -0.055 nan 8.230 nan 0.000 0.432 120 V N -1.016 118.814 119.914 -0.140 0.000 2.255 120 V HA -0.218 3.864 4.120 -0.062 0.000 0.247 120 V C 1.571 177.614 176.094 -0.085 0.000 1.051 120 V CA 0.764 62.944 62.300 -0.201 0.000 1.018 120 V CB -0.529 31.035 31.823 -0.431 0.000 0.641 120 V HN 0.151 nan 8.190 nan 0.000 0.445 129 S N 1.117 116.842 115.700 0.041 0.000 2.758 129 S HA 0.427 4.860 4.470 -0.062 0.000 0.292 129 S C 1.679 176.290 174.600 0.018 0.000 1.131 129 S CA -0.091 58.123 58.200 0.025 0.000 0.997 129 S CB 1.418 64.634 63.200 0.027 0.000 1.111 129 S HN 0.436 nan 8.310 nan 0.000 0.552 130 V N 0.111 120.026 119.914 0.001 0.000 2.233 130 V HA -0.204 3.879 4.120 -0.062 0.000 0.247 130 V C 1.395 177.487 176.094 -0.003 0.000 1.050 130 V CA 2.302 64.594 62.300 -0.012 0.000 1.010 130 V CB -1.620 30.194 31.823 -0.016 0.000 0.637 130 V HN 0.782 nan 8.190 nan 0.000 0.444 131 D N 0.578 120.987 120.400 0.017 0.000 5.591 131 D HA -0.395 4.208 4.640 -0.062 0.000 0.357 131 D C 1.492 177.819 176.300 0.046 0.000 1.674 131 D CA 2.858 56.882 54.000 0.040 0.000 1.017 131 D CB -0.827 40.016 40.800 0.073 0.000 0.725 131 D HN 0.776 nan 8.370 nan 0.000 0.843 132 N N -0.865 117.871 118.700 0.061 0.000 2.725 132 N HA -0.245 4.458 4.740 -0.062 0.000 0.249 132 N C -0.964 174.630 175.510 0.139 0.000 1.103 132 N CA 1.058 54.088 53.050 -0.035 0.000 0.707 132 N CB -0.673 37.698 38.487 -0.195 0.000 1.043 132 N HN 0.546 nan 8.380 nan 0.000 0.553 133 R N -0.177 120.492 120.500 0.281 0.000 2.297 133 R HA 0.535 4.837 4.340 -0.062 0.000 0.308 133 R C -2.578 173.980 176.300 0.429 0.000 1.029 133 R CA -1.551 54.728 56.100 0.298 0.000 0.929 133 R CB 1.087 31.519 30.300 0.219 0.000 1.046 133 R HN 0.082 nan 8.270 nan 0.000 0.461 134 P HA 0.041 nan 4.420 nan 0.000 0.279 134 P C -0.925 176.268 177.300 -0.180 0.000 1.239 134 P CA -0.379 62.663 63.100 -0.097 0.000 0.789 134 P CB 1.721 33.400 31.700 -0.036 0.000 0.933 135 V N 4.738 124.391 119.914 -0.435 0.000 2.577 135 V HA 0.377 4.460 4.120 -0.062 0.000 0.303 135 V C -1.243 174.600 176.094 -0.418 0.000 1.042 135 V CA -0.671 61.471 62.300 -0.262 0.000 0.872 135 V CB 1.359 33.066 31.823 -0.192 0.000 0.998 135 V HN 0.536 nan 8.190 nan 0.000 0.423 136 H N 4.885 123.961 119.070 0.010 0.000 2.594 136 H HA 0.512 5.033 4.556 -0.058 0.000 0.304 136 H C -0.168 175.210 175.328 0.083 0.000 1.068 136 H CA -0.560 55.536 56.048 0.080 0.000 1.308 136 H CB 1.470 31.318 29.762 0.144 0.000 1.409 136 H HN 0.468 nan 8.280 nan 0.000 0.460 137 V N 6.027 126.032 119.914 0.152 0.000 2.356 137 V HA 0.097 4.179 4.120 -0.062 0.000 0.258 137 V C 0.137 176.406 176.094 0.292 0.000 1.065 137 V CA -0.295 62.088 62.300 0.138 0.000 0.935 137 V CB -0.371 31.450 31.823 -0.004 0.000 1.061 137 V HN 0.612 nan 8.190 nan 0.000 0.484 138 L N 4.612 125.949 121.223 0.190 0.000 2.282 138 L HA 0.502 4.805 4.340 -0.062 0.000 0.288 138 L C 0.093 176.996 176.870 0.055 0.000 1.033 138 L CA -0.362 54.548 54.840 0.117 0.000 0.807 138 L CB 1.432 43.481 42.059 -0.016 0.000 1.209 138 L HN 0.620 nan 8.230 nan 0.000 0.423 139 N N 2.707 121.377 118.700 -0.050 0.000 2.424 139 N HA 0.433 5.136 4.740 -0.062 0.000 0.271 139 N C -1.347 174.089 175.510 -0.125 0.000 0.985 139 N CA -0.455 52.520 53.050 -0.125 0.000 0.921 139 N CB 1.621 39.876 38.487 -0.388 0.000 1.149 139 N HN 0.273 nan 8.380 nan 0.000 0.492 140 V N 3.103 122.966 119.914 -0.084 0.000 2.349 140 V HA 0.236 4.319 4.120 -0.062 0.000 0.284 140 V C -0.275 175.792 176.094 -0.044 0.000 1.014 140 V CA -0.989 61.272 62.300 -0.065 0.000 0.826 140 V CB 0.913 32.691 31.823 -0.075 0.000 1.009 140 V HN 0.727 nan 8.190 nan 0.000 0.431 141 D N 2.727 123.104 120.400 -0.039 0.000 2.525 141 D HA 0.218 4.821 4.640 -0.062 0.000 0.235 141 D C -0.182 176.109 176.300 -0.015 0.000 1.137 141 D CA 0.868 54.852 54.000 -0.026 0.000 0.868 141 D CB 1.853 42.639 40.800 -0.024 0.000 1.180 141 D HN 0.462 nan 8.370 nan 0.000 0.465 142 V N 3.276 123.184 119.914 -0.010 0.000 2.775 142 V HA 0.129 4.212 4.120 -0.062 0.000 0.295 142 V C -0.545 175.549 176.094 0.000 0.000 1.226 142 V CA -0.778 61.518 62.300 -0.006 0.000 0.934 142 V CB 1.667 33.483 31.823 -0.012 0.000 1.056 142 V HN 0.283 nan 8.190 nan 0.000 0.436 143 V N 4.661 124.577 119.914 0.002 0.000 2.901 143 V HA 0.054 4.137 4.120 -0.062 0.000 0.307 143 V C 1.206 177.308 176.094 0.014 0.000 1.084 143 V CA 0.942 63.247 62.300 0.008 0.000 1.184 143 V CB 0.893 32.719 31.823 0.006 0.000 0.941 143 V HN 1.094 nan 8.190 nan 0.000 0.493 144 D N 2.508 122.920 120.400 0.020 0.000 2.504 144 D HA 0.011 4.613 4.640 -0.062 0.000 0.243 144 D C 0.350 176.667 176.300 0.028 0.000 1.203 144 D CA -0.050 53.967 54.000 0.028 0.000 0.847 144 D CB -0.543 40.278 40.800 0.035 0.000 0.973 144 D HN 0.639 nan 8.370 nan 0.000 0.490 145 N N -0.844 117.868 118.700 0.020 0.000 2.456 145 N HA 0.289 4.992 4.740 -0.062 0.000 0.288 145 N C 0.975 176.493 175.510 0.014 0.000 1.059 145 N CA -0.229 52.831 53.050 0.017 0.000 0.946 145 N CB 1.586 40.080 38.487 0.011 0.000 1.150 145 N HN -0.088 nan 8.380 nan 0.000 0.479 146 A N 2.951 125.778 122.820 0.011 0.000 1.986 146 A HA -0.206 4.077 4.320 -0.062 0.000 0.220 146 A C 1.828 179.412 177.584 0.001 0.000 1.171 146 A CA 1.745 53.784 52.037 0.003 0.000 0.640 146 A CB -0.751 18.242 19.000 -0.011 0.000 0.811 146 A HN 0.910 nan 8.150 nan 0.000 0.451 147 E N -0.500 119.700 120.200 -0.001 0.000 2.086 147 E HA -0.174 4.138 4.350 -0.062 0.000 0.190 147 E C 1.171 177.780 176.600 0.014 0.000 0.975 147 E CA 1.111 57.513 56.400 0.004 0.000 0.813 147 E CB -0.151 29.545 29.700 -0.005 0.000 0.768 147 E HN 0.562 nan 8.360 nan 0.000 0.457 148 D N 0.028 120.432 120.400 0.007 0.000 2.348 148 D HA -0.003 4.600 4.640 -0.062 0.000 0.216 148 D C 1.591 177.896 176.300 0.007 0.000 0.970 148 D CA 0.785 54.788 54.000 0.004 0.000 0.889 148 D CB 0.169 40.969 40.800 0.001 0.000 0.912 148 D HN 0.321 nan 8.370 nan 0.000 0.524 149 A N 0.532 123.361 122.820 0.014 0.000 1.841 149 A HA -0.061 4.222 4.320 -0.062 0.000 0.216 149 A C 1.249 178.835 177.584 0.002 0.000 1.199 149 A CA 0.932 52.977 52.037 0.013 0.000 0.621 149 A CB -1.045 17.971 19.000 0.026 0.000 0.835 149 A HN 0.364 nan 8.150 nan 0.000 0.445 153 A N 0.757 123.425 122.820 -0.253 0.000 1.908 153 A HA 0.197 4.479 4.320 -0.062 0.000 0.218 153 A C 2.003 179.164 177.584 -0.705 0.000 1.181 153 A CA 1.799 53.513 52.037 -0.539 0.000 0.627 153 A CB -0.611 17.844 19.000 -0.909 0.000 0.818 153 A HN 0.345 nan 8.150 nan 0.000 0.445 154 F N 0.073 119.589 119.950 -0.724 0.000 2.046 154 F HA -0.206 4.283 4.527 -0.062 0.000 0.297 154 F C 2.547 178.260 175.800 -0.144 0.000 1.123 154 F CA 1.993 59.755 58.000 -0.397 0.000 1.199 154 F CB -0.745 38.121 39.000 -0.222 0.000 0.972 154 F HN 0.037 nan 8.300 nan 0.000 0.474 155 V N 0.735 120.718 119.914 0.116 0.000 2.252 155 V HA -0.345 3.737 4.120 -0.062 0.000 0.249 155 V C 2.270 178.405 176.094 0.068 0.000 1.056 155 V CA 2.085 64.482 62.300 0.162 0.000 1.022 155 V CB -0.814 31.092 31.823 0.138 0.000 0.641 155 V HN 0.319 nan 8.190 nan 0.000 0.445 156 I N 0.056 120.590 120.570 -0.059 0.000 2.127 156 I HA -0.272 3.860 4.170 -0.062 0.000 0.241 156 I C 2.615 178.623 176.117 -0.182 0.000 1.075 156 I CA 2.139 63.350 61.300 -0.148 0.000 1.334 156 I CB -0.912 37.005 38.000 -0.139 0.000 1.040 156 I HN 0.342 nan 8.210 nan 0.000 0.405 157 T N -0.235 114.235 114.554 -0.141 0.000 2.622 157 T HA -0.185 4.128 4.350 -0.062 0.000 0.266 157 T C 0.840 175.483 174.700 -0.094 0.000 1.047 157 T CA 1.153 63.179 62.100 -0.122 0.000 1.159 157 T CB -0.475 68.412 68.868 0.032 0.000 0.863 157 T HN 0.365 nan 8.240 nan 0.000 0.422 165 K N 1.071 121.521 120.400 0.083 0.000 2.758 165 K HA 0.530 4.812 4.320 -0.062 0.000 0.250 165 K C -0.347 176.276 176.600 0.038 0.000 1.268 165 K CA 0.458 56.783 56.287 0.064 0.000 1.228 165 K CB 0.201 32.741 32.500 0.068 0.000 1.715 165 K HN 0.177 nan 8.250 nan 0.000 0.334 166 S N 0.802 116.520 115.700 0.030 0.000 2.672 166 S HA 0.074 4.507 4.470 -0.062 0.000 0.291 166 S C 0.826 175.439 174.600 0.022 0.000 1.145 166 S CA -0.592 57.618 58.200 0.017 0.000 1.013 166 S CB 1.796 64.995 63.200 -0.002 0.000 1.017 166 S HN 0.493 nan 8.310 nan 0.000 0.487 167 T N 1.836 116.403 114.554 0.022 0.000 2.759 167 T HA -0.098 4.215 4.350 -0.062 0.000 0.269 167 T C 0.340 175.056 174.700 0.027 0.000 1.042 167 T CA 1.794 63.909 62.100 0.025 0.000 1.140 167 T CB -0.255 68.627 68.868 0.022 0.000 0.864 167 T HN 0.653 nan 8.240 nan 0.000 0.455 168 D N 0.798 121.212 120.400 0.023 0.000 2.517 168 D HA 0.092 4.695 4.640 -0.062 0.000 0.263 168 D C 1.116 177.427 176.300 0.018 0.000 1.233 168 D CA -0.352 53.666 54.000 0.029 0.000 0.849 168 D CB 0.405 41.224 40.800 0.033 0.000 1.261 168 D HN 0.149 nan 8.370 nan 0.000 0.516 169 L N 2.268 123.496 121.223 0.008 0.000 2.013 169 L HA -0.163 4.139 4.340 -0.062 0.000 0.212 169 L C 1.273 178.112 176.870 -0.052 0.000 1.073 169 L CA 1.931 56.746 54.840 -0.041 0.000 0.753 169 L CB -0.356 41.670 42.059 -0.054 0.000 0.890 169 L HN 0.362 nan 8.230 nan 0.000 0.432 170 D N -0.128 120.298 120.400 0.043 0.000 2.172 170 D HA -0.201 4.402 4.640 -0.062 0.000 0.196 170 D C 1.818 178.180 176.300 0.104 0.000 0.999 170 D CA 1.208 55.288 54.000 0.132 0.000 0.856 170 D CB 0.096 41.005 40.800 0.181 0.000 0.934 170 D HN 0.528 nan 8.370 nan 0.000 0.453 171 N N 0.719 119.455 118.700 0.060 0.000 2.240 171 N HA -0.088 4.614 4.740 -0.062 0.000 0.187 171 N C 0.904 176.429 175.510 0.026 0.000 1.042 171 N CA 0.950 54.032 53.050 0.054 0.000 0.861 171 N CB -0.398 38.118 38.487 0.048 0.000 1.026 171 N HN 0.272 nan 8.380 nan 0.000 0.441 172 D N 0.508 120.911 120.400 0.004 0.000 2.332 172 D HA 0.005 4.608 4.640 -0.062 0.000 0.244 172 D C 1.428 177.700 176.300 -0.046 0.000 1.136 172 D CA -0.079 53.915 54.000 -0.009 0.000 0.884 172 D CB -0.200 40.598 40.800 -0.004 0.000 0.906 172 D HN 0.192 nan 8.370 nan 0.000 0.520 173 I N 0.401 120.920 120.570 -0.084 0.000 2.353 173 I HA -0.173 3.960 4.170 -0.062 0.000 0.248 173 I C 1.327 177.347 176.117 -0.161 0.000 1.119 173 I CA 1.339 62.524 61.300 -0.191 0.000 1.417 173 I CB -0.081 37.703 38.000 -0.360 0.000 1.078 173 I HN -0.079 nan 8.210 nan 0.000 0.421 174 D N 0.238 120.609 120.400 -0.048 0.000 2.149 174 D HA -0.237 4.365 4.640 -0.062 0.000 0.198 174 D C 1.849 178.151 176.300 0.003 0.000 0.990 174 D CA 1.494 55.506 54.000 0.020 0.000 0.839 174 D CB 0.178 41.029 40.800 0.085 0.000 0.948 174 D HN 0.467 nan 8.370 nan 0.000 0.460 175 E N 0.372 120.569 120.200 -0.005 0.000 2.102 175 E HA 0.006 4.318 4.350 -0.062 0.000 0.190 175 E C 2.313 178.912 176.600 -0.002 0.000 0.971 175 E CA 0.150 56.553 56.400 0.004 0.000 0.821 175 E CB -0.138 29.568 29.700 0.009 0.000 0.777 175 E HN 0.132 nan 8.360 nan 0.000 0.460 176 L N 0.566 121.776 121.223 -0.022 0.000 2.013 176 L HA -0.225 4.077 4.340 -0.062 0.000 0.212 176 L C 2.238 179.118 176.870 0.016 0.000 1.073 176 L CA 0.882 55.718 54.840 -0.007 0.000 0.753 176 L CB -0.516 41.517 42.059 -0.044 0.000 0.890 176 L HN 0.264 nan 8.230 nan 0.000 0.432 177 I N -0.387 120.156 120.570 -0.044 0.000 2.052 177 I HA -0.372 3.760 4.170 -0.062 0.000 0.235 177 I C 2.638 178.786 176.117 0.051 0.000 1.046 177 I CA 1.778 63.060 61.300 -0.030 0.000 1.308 177 I CB -1.085 36.850 38.000 -0.108 0.000 1.031 177 I HN 0.372 nan 8.210 nan 0.000 0.395 178 Q N 1.053 120.870 119.800 0.029 0.000 2.224 178 Q HA -0.260 4.043 4.340 -0.062 0.000 0.213 178 Q C 2.013 178.037 176.000 0.041 0.000 0.998 178 Q CA 2.161 57.986 55.803 0.036 0.000 0.895 178 Q CB -0.143 28.612 28.738 0.027 0.000 0.926 178 Q HN 0.523 nan 8.270 nan 0.000 0.417 179 E N -1.403 118.826 120.200 0.048 0.000 2.112 179 E HA -0.111 4.201 4.350 -0.062 0.000 0.190 179 E C 1.618 178.247 176.600 0.048 0.000 0.979 179 E CA 0.661 57.084 56.400 0.038 0.000 0.814 179 E CB -0.214 29.507 29.700 0.035 0.000 0.762 179 E HN 0.430 nan 8.360 nan 0.000 0.460 180 F N 2.282 122.208 119.950 -0.039 0.000 2.408 180 F HA -0.118 4.372 4.527 -0.061 0.000 0.300 180 F C 1.698 177.476 175.800 -0.036 0.000 1.090 180 F CA 1.187 59.164 58.000 -0.040 0.000 1.427 180 F CB 0.242 39.210 39.000 -0.053 0.000 1.070 180 F HN -0.053 nan 8.300 nan 0.000 0.549 181 E N -0.737 119.516 120.200 0.088 0.000 2.318 181 E HA -0.142 4.171 4.350 -0.062 0.000 0.193 181 E C 1.715 178.287 176.600 -0.047 0.000 0.998 181 E CA 0.712 57.129 56.400 0.029 0.000 0.859 181 E CB 0.004 29.733 29.700 0.049 0.000 0.812 181 E HN 0.376 nan 8.360 nan 0.000 0.492 182 E N 1.478 121.646 120.200 -0.053 0.000 2.170 182 E HA -0.069 4.243 4.350 -0.062 0.000 0.191 182 E C 1.988 178.526 176.600 -0.104 0.000 0.981 182 E CA 0.705 57.069 56.400 -0.060 0.000 0.830 182 E CB 0.174 29.852 29.700 -0.036 0.000 0.775 182 E HN 0.016 nan 8.360 nan 0.000 0.470 183 R N -0.311 120.088 120.500 -0.168 0.000 2.062 183 R HA 0.071 4.374 4.340 -0.062 0.000 0.226 183 R C 1.497 177.639 176.300 -0.264 0.000 1.125 183 R CA 0.910 56.880 56.100 -0.217 0.000 0.966 183 R CB 0.141 30.274 30.300 -0.277 0.000 0.861 183 R HN -0.004 nan 8.270 nan 0.000 0.433 184 R N 0.771 121.039 120.500 -0.387 0.000 2.334 184 R HA 0.071 4.373 4.340 -0.062 0.000 0.216 184 R C -0.217 175.982 176.300 -0.168 0.000 0.905 184 R CA -0.055 55.852 56.100 -0.323 0.000 1.064 184 R CB 0.295 30.292 30.300 -0.505 0.000 1.046 184 R HN 0.017 nan 8.270 nan 0.000 0.508 185 K N 1.451 121.773 120.400 -0.130 0.000 4.007 185 K HA -0.211 4.072 4.320 -0.062 0.000 0.279 185 K C -0.576 175.997 176.600 -0.045 0.000 0.919 185 K CA 0.795 57.040 56.287 -0.071 0.000 0.800 185 K CB -0.937 31.527 32.500 -0.061 0.000 1.572 185 K HN 0.286 nan 8.250 nan 0.000 0.443 186 R N -0.971 119.515 120.500 -0.022 0.000 2.799 186 R HA 0.595 4.897 4.340 -0.062 0.000 0.270 186 R C -0.811 175.504 176.300 0.025 0.000 1.010 186 R CA -1.256 54.851 56.100 0.012 0.000 0.916 186 R CB 1.711 32.044 30.300 0.056 0.000 1.228 186 R HN -0.033 nan 8.270 nan 0.000 0.469 187 V N 2.666 122.586 119.914 0.010 0.000 2.318 187 V HA 0.332 4.414 4.120 -0.062 0.000 0.271 187 V C -0.271 175.810 176.094 -0.022 0.000 1.030 187 V CA -0.556 61.740 62.300 -0.007 0.000 0.844 187 V CB 0.656 32.463 31.823 -0.027 0.000 1.015 187 V HN 0.484 nan 8.190 nan 0.000 0.460 188 I N 6.123 126.689 120.570 -0.008 0.000 2.306 188 I HA 0.322 4.454 4.170 -0.062 0.000 0.288 188 I C 0.103 176.184 176.117 -0.059 0.000 1.036 188 I CA 0.077 61.353 61.300 -0.040 0.000 1.221 188 I CB 1.081 39.068 38.000 -0.021 0.000 1.385 188 I HN 0.432 nan 8.210 nan 0.000 0.472 189 L N 6.350 127.472 121.223 -0.169 0.000 2.410 189 L HA 0.276 4.579 4.340 -0.062 0.000 0.273 189 L C -0.216 176.628 176.870 -0.044 0.000 1.152 189 L CA -0.133 54.576 54.840 -0.219 0.000 0.855 189 L CB 0.063 41.731 42.059 -0.652 0.000 1.129 189 L HN 0.570 nan 8.230 nan 0.000 0.463 190 H N 2.490 121.553 119.070 -0.012 0.000 3.013 190 H HA 0.515 5.033 4.556 -0.062 0.000 0.326 190 H C -1.011 174.393 175.328 0.125 0.000 0.973 190 H CA -0.780 55.317 56.048 0.082 0.000 1.369 190 H CB 1.287 31.075 29.762 0.043 0.000 1.598 190 H HN 0.617 nan 8.280 nan 0.000 0.518 191 S N 3.302 118.953 115.700 -0.081 0.000 2.638 191 S HA 0.754 5.187 4.470 -0.062 0.000 0.302 191 S C -0.493 173.913 174.600 -0.323 0.000 1.096 191 S CA -0.425 57.629 58.200 -0.242 0.000 0.953 191 S CB 1.595 64.767 63.200 -0.047 0.000 1.107 191 S HN 0.732 nan 8.310 nan 0.000 0.503 192 V N -0.305 119.405 119.914 -0.339 0.000 2.581 192 V HA 0.817 4.900 4.120 -0.062 0.000 0.303 192 V C -0.903 174.925 176.094 -0.444 0.000 1.041 192 V CA -0.760 61.291 62.300 -0.416 0.000 0.907 192 V CB 0.945 32.508 31.823 -0.433 0.000 0.994 192 V HN 0.806 nan 8.190 nan 0.000 0.442 193 L N 2.623 123.474 121.223 -0.619 0.000 2.397 193 L HA 0.746 5.048 4.340 -0.062 0.000 0.251 193 L C -0.978 175.374 176.870 -0.864 0.000 1.064 193 L CA -0.417 54.093 54.840 -0.550 0.000 0.859 193 L CB 2.166 44.008 42.059 -0.361 0.000 1.468 193 L HN 0.747 nan 8.230 nan 0.000 0.411 194 F N -0.830 119.012 119.950 -0.181 0.000 2.599 194 F HA 0.599 5.123 4.527 -0.004 0.000 0.311 194 F C -0.192 175.539 175.800 -0.114 0.000 1.076 194 F CA -0.596 57.329 58.000 -0.126 0.000 0.937 194 F CB 1.691 40.659 39.000 -0.053 0.000 1.282 194 F HN 0.158 nan 8.300 nan 0.000 0.460 195 Y N 0.000 120.410 120.300 0.183 0.000 2.660 195 Y HA 0.000 4.507 4.550 -0.072 0.000 0.201 195 Y CA 0.000 58.148 58.100 0.080 0.000 1.940 195 Y CB 0.000 38.485 38.460 0.041 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758