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 2ywn_1_A DATA FIRST_RESID -2 DATA SEQUENCE GHXMVEIGEL APDFELPDTE LKKVKLSALK GKVVVLAFYP AAFTQVXXXX DATA SEQUENCE XXXFRDSMAK FNQVNAVVLG ISVDPPFSNK AFKEHNKLNF TILSDYNREV DATA SEQUENCE VKKYNVAWEF PALPGYVLAK RAVFVIDKEG KVRYKWVSDD PTKEPPYDEI DATA SEQUENCE EKVVKSLS 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -2 G C 0.000 174.679 174.900 -0.369 0.000 0.946 -2 G CA 0.000 44.959 45.100 -0.236 0.000 0.502 2 V N 4.891 124.798 119.914 -0.010 0.000 2.370 2 V HA 0.714 4.835 4.120 0.002 0.000 0.283 2 V C -0.297 175.843 176.094 0.077 0.000 1.023 2 V CA -0.527 61.766 62.300 -0.010 0.000 0.857 2 V CB 1.602 33.387 31.823 -0.062 0.000 0.985 2 V HN 0.731 nan 8.190 nan 0.000 0.443 3 E N 3.417 123.649 120.200 0.053 0.000 2.336 3 E HA 0.509 4.861 4.350 0.002 0.000 0.267 3 E C -0.704 175.941 176.600 0.075 0.000 0.906 3 E CA -0.986 55.449 56.400 0.059 0.000 0.781 3 E CB 2.661 32.376 29.700 0.026 0.000 1.261 3 E HN 0.306 nan 8.360 nan 0.000 0.436 4 I N 1.056 121.669 120.570 0.071 0.000 2.815 4 I HA 0.029 4.201 4.170 0.002 0.000 0.291 4 I C 1.614 177.768 176.117 0.061 0.000 1.209 4 I CA 1.452 62.800 61.300 0.079 0.000 1.431 4 I CB -0.381 37.657 38.000 0.063 0.000 1.351 4 I HN 0.920 nan 8.210 nan 0.000 0.585 5 G N 5.158 113.998 108.800 0.068 0.000 2.217 5 G HA2 -0.215 3.747 3.960 0.002 0.000 0.246 5 G HA3 -0.215 3.747 3.960 0.002 0.000 0.246 5 G C 0.288 175.212 174.900 0.040 0.000 0.990 5 G CA -0.219 44.911 45.100 0.050 0.000 0.627 5 G HN 0.607 nan 8.290 nan 0.000 0.522 6 E N -0.186 120.038 120.200 0.040 0.000 2.318 6 E HA 0.557 4.908 4.350 0.002 0.000 0.265 6 E C -0.082 176.533 176.600 0.024 0.000 1.069 6 E CA -0.954 55.459 56.400 0.022 0.000 0.893 6 E CB 1.609 31.313 29.700 0.006 0.000 1.076 6 E HN 0.189 nan 8.360 nan 0.000 0.414 7 L N 2.140 123.368 121.223 0.009 0.000 2.410 7 L HA 0.185 4.526 4.340 0.002 0.000 0.273 7 L C -0.373 176.494 176.870 -0.004 0.000 1.144 7 L CA 0.255 55.101 54.840 0.010 0.000 0.863 7 L CB 0.207 42.267 42.059 0.001 0.000 1.140 7 L HN 0.581 nan 8.230 nan 0.000 0.463 8 A N 7.074 129.909 122.820 0.025 0.000 2.520 8 A HA 0.380 4.701 4.320 0.002 0.000 0.245 8 A C -2.158 175.427 177.584 0.002 0.000 1.072 8 A CA -0.911 51.144 52.037 0.030 0.000 0.761 8 A CB -0.892 18.208 19.000 0.166 0.000 1.004 8 A HN 0.711 nan 8.150 nan 0.000 0.499 9 P HA 0.056 nan 4.420 nan 0.000 0.263 9 P C -0.361 177.032 177.300 0.154 0.000 1.195 9 P CA 0.169 63.228 63.100 -0.069 0.000 0.762 9 P CB 0.484 31.999 31.700 -0.309 0.000 0.799 10 D N 2.614 123.056 120.400 0.070 0.000 2.344 10 D HA 0.461 5.103 4.640 0.002 0.000 0.244 10 D C -0.491 175.887 176.300 0.130 0.000 1.134 10 D CA 0.204 54.198 54.000 -0.010 0.000 0.930 10 D CB 0.235 41.003 40.800 -0.053 0.000 1.175 10 D HN 0.272 nan 8.370 nan 0.000 0.437 11 F N -1.359 118.609 119.950 0.029 0.000 2.770 11 F HA 0.470 4.998 4.527 0.002 0.000 0.313 11 F C -1.354 174.440 175.800 -0.010 0.000 1.154 11 F CA -1.067 56.939 58.000 0.009 0.000 0.923 11 F CB 1.230 40.244 39.000 0.023 0.000 1.301 11 F HN 0.218 nan 8.300 nan 0.000 0.449 12 E N 2.327 122.684 120.200 0.262 0.000 2.265 12 E HA 0.670 5.021 4.350 0.002 0.000 0.262 12 E C -2.135 174.570 176.600 0.175 0.000 0.889 12 E CA -0.538 55.951 56.400 0.150 0.000 0.789 12 E CB 1.838 31.570 29.700 0.054 0.000 1.221 12 E HN 0.780 nan 8.360 nan 0.000 0.414 13 L N 4.846 126.183 121.223 0.190 0.000 2.350 13 L HA 0.649 4.991 4.340 0.002 0.000 0.260 13 L C -2.339 174.584 176.870 0.088 0.000 1.015 13 L CA -2.328 52.572 54.840 0.100 0.000 0.821 13 L CB 2.527 44.617 42.059 0.052 0.000 1.370 13 L HN 0.472 nan 8.230 nan 0.000 0.416 14 P HA 0.143 nan 4.420 nan 0.000 0.284 14 P C -1.579 175.741 177.300 0.034 0.000 1.253 14 P CA -0.361 62.777 63.100 0.063 0.000 0.800 14 P CB 1.296 33.041 31.700 0.076 0.000 0.961 15 D N 0.796 121.208 120.400 0.021 0.000 2.469 15 D HA 0.040 4.682 4.640 0.002 0.000 0.278 15 D C 1.188 177.479 176.300 -0.014 0.000 1.231 15 D CA -0.238 53.770 54.000 0.014 0.000 1.075 15 D CB -1.024 39.789 40.800 0.021 0.000 1.121 15 D HN 0.340 nan 8.370 nan 0.000 0.571 16 T N -3.416 111.132 114.554 -0.009 0.000 3.051 16 T HA -0.064 4.287 4.350 0.002 0.000 0.269 16 T C 0.802 175.493 174.700 -0.015 0.000 1.127 16 T CA 0.673 62.762 62.100 -0.019 0.000 1.107 16 T CB -0.190 68.680 68.868 0.004 0.000 0.898 16 T HN 0.351 nan 8.240 nan 0.000 0.517 17 E N 0.695 120.892 120.200 -0.005 0.000 2.501 17 E HA 0.351 4.702 4.350 0.002 0.000 0.200 17 E C 0.997 177.600 176.600 0.006 0.000 1.016 17 E CA -0.170 56.236 56.400 0.010 0.000 0.921 17 E CB 0.147 29.856 29.700 0.015 0.000 1.034 17 E HN 0.559 nan 8.360 nan 0.000 0.468 18 L N -0.045 121.167 121.223 -0.019 0.000 4.560 18 L HA -0.253 4.089 4.340 0.002 0.000 0.415 18 L C 0.654 177.531 176.870 0.011 0.000 1.123 18 L CA 0.662 55.492 54.840 -0.017 0.000 0.991 18 L CB -1.426 40.630 42.059 -0.006 0.000 2.127 18 L HN 0.057 nan 8.230 nan 0.000 0.765 19 K N 2.029 122.438 120.400 0.015 0.000 2.249 19 K HA 0.334 4.655 4.320 0.002 0.000 0.280 19 K C 0.247 176.864 176.600 0.028 0.000 1.033 19 K CA -0.543 55.757 56.287 0.021 0.000 0.946 19 K CB 0.771 33.282 32.500 0.018 0.000 1.005 19 K HN 0.009 nan 8.250 nan 0.000 0.469 20 K N 2.420 122.838 120.400 0.030 0.000 2.379 20 K HA 0.131 4.452 4.320 0.002 0.000 0.284 20 K C -0.846 175.770 176.600 0.027 0.000 1.044 20 K CA -0.350 55.959 56.287 0.036 0.000 0.974 20 K CB 1.143 33.663 32.500 0.033 0.000 0.962 20 K HN 0.246 nan 8.250 nan 0.000 0.474 21 V N 4.273 124.209 119.914 0.037 0.000 2.407 21 V HA 0.224 4.346 4.120 0.002 0.000 0.291 21 V C -0.302 175.785 176.094 -0.011 0.000 1.018 21 V CA -0.814 61.497 62.300 0.019 0.000 0.842 21 V CB 1.412 33.260 31.823 0.041 0.000 0.996 21 V HN 0.642 nan 8.190 nan 0.000 0.426 22 K N 3.493 123.850 120.400 -0.072 0.000 2.235 22 K HA 0.410 4.731 4.320 0.002 0.000 0.266 22 K C 0.707 177.145 176.600 -0.269 0.000 0.980 22 K CA -0.721 55.469 56.287 -0.161 0.000 0.849 22 K CB 1.744 34.183 32.500 -0.101 0.000 1.098 22 K HN 0.521 nan 8.250 nan 0.000 0.445 23 L N 4.082 124.976 121.223 -0.549 0.000 2.012 23 L HA -0.205 4.137 4.340 0.002 0.000 0.210 23 L C 1.999 178.711 176.870 -0.263 0.000 1.073 23 L CA 2.513 57.035 54.840 -0.531 0.000 0.748 23 L CB -0.637 40.870 42.059 -0.919 0.000 0.891 23 L HN 0.875 nan 8.230 nan 0.000 0.431 24 S N -0.570 114.999 115.700 -0.218 0.000 2.440 24 S HA -0.122 4.350 4.470 0.002 0.000 0.238 24 S C 1.976 176.524 174.600 -0.086 0.000 1.010 24 S CA 0.755 58.883 58.200 -0.119 0.000 0.972 24 S CB -1.029 62.116 63.200 -0.091 0.000 0.774 24 S HN 0.518 nan 8.310 nan 0.000 0.501 25 A N 0.914 123.679 122.820 -0.093 0.000 2.209 25 A HA 0.364 4.685 4.320 0.002 0.000 0.212 25 A C 1.897 179.451 177.584 -0.051 0.000 1.158 25 A CA 0.505 52.505 52.037 -0.061 0.000 0.742 25 A CB -0.557 18.409 19.000 -0.056 0.000 0.790 25 A HN 0.577 nan 8.150 nan 0.000 0.472 26 L N -0.784 120.402 121.223 -0.062 0.000 2.607 26 L HA 0.100 4.442 4.340 0.002 0.000 0.228 26 L C 0.419 177.272 176.870 -0.029 0.000 1.123 26 L CA -0.175 54.639 54.840 -0.043 0.000 0.890 26 L CB -0.023 42.006 42.059 -0.050 0.000 1.103 26 L HN 0.185 nan 8.230 nan 0.000 0.468 27 K N 0.600 120.982 120.400 -0.030 0.000 2.527 27 K HA 0.129 4.450 4.320 0.002 0.000 0.278 27 K C 1.123 177.717 176.600 -0.010 0.000 0.981 27 K CA 0.986 57.263 56.287 -0.017 0.000 1.009 27 K CB 0.328 32.818 32.500 -0.017 0.000 0.895 27 K HN 0.257 nan 8.250 nan 0.000 0.493 28 G N 2.092 110.891 108.800 -0.003 0.000 2.195 28 G HA2 -0.232 3.730 3.960 0.002 0.000 0.224 28 G HA3 -0.232 3.730 3.960 0.002 0.000 0.224 28 G C -0.332 174.570 174.900 0.002 0.000 0.990 28 G CA -0.122 44.978 45.100 -0.000 0.000 0.639 28 G HN 0.518 nan 8.290 nan 0.000 0.514 29 K N -0.028 120.373 120.400 0.002 0.000 2.426 29 K HA 0.655 4.976 4.320 0.002 0.000 0.251 29 K C -0.216 176.390 176.600 0.009 0.000 0.941 29 K CA -0.952 55.337 56.287 0.004 0.000 0.808 29 K CB 3.157 35.657 32.500 0.000 0.000 1.265 29 K HN 0.035 nan 8.250 nan 0.000 0.432 30 V N 2.513 122.434 119.914 0.013 0.000 2.614 30 V HA 0.173 4.295 4.120 0.002 0.000 0.291 30 V C -0.121 175.984 176.094 0.017 0.000 1.049 30 V CA -0.415 61.898 62.300 0.021 0.000 1.038 30 V CB 1.126 32.961 31.823 0.021 0.000 0.980 30 V HN 0.429 nan 8.190 nan 0.000 0.481 31 V N 5.088 125.019 119.914 0.030 0.000 2.680 31 V HA 0.552 4.673 4.120 0.002 0.000 0.309 31 V C -0.402 175.716 176.094 0.039 0.000 1.052 31 V CA -0.619 61.694 62.300 0.021 0.000 0.908 31 V CB 2.275 34.109 31.823 0.019 0.000 1.001 31 V HN 0.568 nan 8.190 nan 0.000 0.431 32 V N 5.279 125.191 119.914 -0.005 0.000 2.443 32 V HA 0.453 4.575 4.120 0.002 0.000 0.293 32 V C -0.395 175.649 176.094 -0.083 0.000 1.021 32 V CA -0.450 61.844 62.300 -0.009 0.000 0.848 32 V CB 1.684 33.472 31.823 -0.058 0.000 0.998 32 V HN 0.629 nan 8.190 nan 0.000 0.424 33 L N 4.441 125.669 121.223 0.009 0.000 2.265 33 L HA 0.756 5.098 4.340 0.002 0.000 0.288 33 L C 0.430 177.232 176.870 -0.114 0.000 1.058 33 L CA -0.333 54.446 54.840 -0.103 0.000 0.809 33 L CB 1.413 43.438 42.059 -0.055 0.000 1.179 33 L HN 0.722 nan 8.230 nan 0.000 0.429 34 A N 4.670 127.301 122.820 -0.315 0.000 2.431 34 A HA 0.622 4.943 4.320 0.002 0.000 0.318 34 A C -0.793 176.787 177.584 -0.008 0.000 1.330 34 A CA -0.388 51.494 52.037 -0.258 0.000 0.804 34 A CB 0.014 18.475 19.000 -0.899 0.000 1.135 34 A HN 0.506 nan 8.150 nan 0.000 0.483 35 F N 2.002 122.045 119.950 0.155 0.000 2.412 35 F HA 0.514 5.044 4.527 0.005 0.000 0.348 35 F C 0.347 176.328 175.800 0.301 0.000 1.102 35 F CA 0.397 58.487 58.000 0.150 0.000 1.196 35 F CB 0.856 39.922 39.000 0.109 0.000 1.144 35 F HN 0.618 nan 8.300 nan 0.000 0.541 36 Y N 1.563 122.049 120.300 0.310 0.000 2.524 36 Y HA 0.525 5.076 4.550 0.002 0.000 0.347 36 Y C -2.718 173.320 175.900 0.230 0.000 1.005 36 Y CA -2.900 55.361 58.100 0.269 0.000 1.025 36 Y CB 0.978 39.578 38.460 0.234 0.000 1.275 36 Y HN 0.226 nan 8.280 nan 0.000 0.460 37 P HA -0.003 nan 4.420 nan 0.000 0.214 37 P C -0.409 176.948 177.300 0.096 0.000 1.163 37 P CA 2.478 65.745 63.100 0.279 0.000 0.883 37 P CB 0.221 32.190 31.700 0.448 0.000 0.788 38 A N -2.112 120.795 122.820 0.146 0.000 2.540 38 A HA 0.674 4.995 4.320 0.002 0.000 0.297 38 A C -0.944 176.623 177.584 -0.028 0.000 1.056 38 A CA -0.450 51.599 52.037 0.019 0.000 0.700 38 A CB 0.850 19.810 19.000 -0.067 0.000 1.280 38 A HN 0.141 nan 8.150 nan 0.000 0.398 39 A N 0.785 123.468 122.820 -0.228 0.000 2.445 39 A HA 0.599 4.920 4.320 0.002 0.000 0.242 39 A C 0.197 177.568 177.584 -0.355 0.000 1.075 39 A CA 0.469 51.948 52.037 -0.930 0.000 0.777 39 A CB -0.824 17.637 19.000 -0.898 0.000 1.013 39 A HN 1.822 nan 8.150 nan 0.000 0.493 40 F N -0.586 119.240 119.950 -0.205 0.000 3.018 40 F HA -0.181 4.348 4.527 0.003 0.000 0.287 40 F C 0.935 176.771 175.800 0.059 0.000 0.813 40 F CA 1.042 59.090 58.000 0.080 0.000 1.209 40 F CB -2.549 36.475 39.000 0.039 0.000 1.321 40 F HN 0.535 nan 8.300 nan 0.000 0.477 41 T N 2.033 116.690 114.554 0.172 0.000 2.870 41 T HA 0.292 4.644 4.350 0.002 0.000 0.300 41 T C 0.508 175.323 174.700 0.192 0.000 0.989 41 T CA -0.361 61.838 62.100 0.165 0.000 1.139 41 T CB 0.927 69.894 68.868 0.165 0.000 0.920 41 T HN 0.028 nan 8.240 nan 0.000 0.537 42 Q N 2.159 122.062 119.800 0.171 0.000 2.230 42 Q HA 0.615 4.957 4.340 0.002 0.000 0.248 42 Q C -0.129 175.959 176.000 0.147 0.000 0.915 42 Q CA -0.478 55.420 55.803 0.160 0.000 0.900 42 Q CB 1.826 30.645 28.738 0.135 0.000 1.229 42 Q HN 0.421 nan 8.270 nan 0.000 0.439 52 R N 1.944 122.125 120.500 -0.532 0.000 2.686 52 R HA 0.297 4.639 4.340 0.002 0.000 0.283 52 R C -1.705 174.426 176.300 -0.281 0.000 0.978 52 R CA -0.524 55.179 56.100 -0.661 0.000 0.897 52 R CB 1.798 31.386 30.300 -1.187 0.000 1.192 52 R HN 0.309 nan 8.270 nan 0.000 0.457 53 D N 0.702 120.983 120.400 -0.198 0.000 2.449 53 D HA -0.074 4.567 4.640 0.002 0.000 0.236 53 D C 1.050 177.305 176.300 -0.074 0.000 1.149 53 D CA 0.723 54.690 54.000 -0.055 0.000 0.878 53 D CB 1.107 41.901 40.800 -0.010 0.000 1.198 53 D HN 0.541 nan 8.370 nan 0.000 0.446 54 S N 3.098 118.811 115.700 0.021 0.000 2.469 54 S HA -0.179 4.293 4.470 0.002 0.000 0.238 54 S C 1.838 176.460 174.600 0.036 0.000 0.998 54 S CA 0.385 58.596 58.200 0.018 0.000 0.957 54 S CB -0.147 63.118 63.200 0.109 0.000 0.764 54 S HN 0.524 nan 8.310 nan 0.000 0.514 55 M N 1.638 121.301 119.600 0.106 0.000 2.358 55 M HA 0.128 4.610 4.480 0.002 0.000 0.264 55 M C 2.395 178.854 176.300 0.264 0.000 1.064 55 M CA 1.048 56.515 55.300 0.278 0.000 1.093 55 M CB -1.739 30.956 32.600 0.159 0.000 1.401 55 M HN 0.584 nan 8.290 nan 0.000 0.440 56 A N -0.038 122.784 122.820 0.004 0.000 2.121 56 A HA -0.141 4.181 4.320 0.002 0.000 0.218 56 A C 2.126 179.659 177.584 -0.084 0.000 1.154 56 A CA 1.161 53.177 52.037 -0.035 0.000 0.679 56 A CB -0.533 18.355 19.000 -0.186 0.000 0.795 56 A HN 0.467 nan 8.150 nan 0.000 0.458 57 K N -1.305 118.937 120.400 -0.263 0.000 2.442 57 K HA -0.032 4.290 4.320 0.002 0.000 0.198 57 K C 0.453 176.729 176.600 -0.539 0.000 1.042 57 K CA 0.834 56.781 56.287 -0.566 0.000 0.958 57 K CB -0.197 31.624 32.500 -1.132 0.000 0.766 57 K HN 0.552 nan 8.250 nan 0.000 0.474 58 F N 0.802 120.670 119.950 -0.138 0.000 2.797 58 F HA 0.057 4.584 4.527 -0.001 0.000 0.302 58 F C 1.522 177.207 175.800 -0.191 0.000 1.130 58 F CA 0.080 57.939 58.000 -0.235 0.000 1.387 58 F CB -0.099 38.589 39.000 -0.520 0.000 1.107 58 F HN -0.010 nan 8.300 nan 0.000 0.577 59 N N 0.302 119.081 118.700 0.132 0.000 2.223 59 N HA -0.157 4.585 4.740 0.002 0.000 0.185 59 N C 1.304 176.846 175.510 0.053 0.000 1.016 59 N CA 1.116 54.263 53.050 0.162 0.000 0.863 59 N CB -0.227 38.321 38.487 0.101 0.000 0.983 59 N HN 0.417 nan 8.380 nan 0.000 0.429 60 Q N 0.077 119.868 119.800 -0.015 0.000 2.220 60 Q HA 0.185 4.526 4.340 0.002 0.000 0.205 60 Q C -0.531 175.453 176.000 -0.027 0.000 0.865 60 Q CA -0.186 55.600 55.803 -0.027 0.000 0.960 60 Q CB 0.926 29.631 28.738 -0.056 0.000 1.097 60 Q HN 0.017 nan 8.270 nan 0.000 0.493 61 V N 2.229 122.134 119.914 -0.015 0.000 2.555 61 V HA -0.012 4.110 4.120 0.002 0.000 0.286 61 V C 0.546 176.637 176.094 -0.005 0.000 1.044 61 V CA -0.228 62.069 62.300 -0.004 0.000 1.026 61 V CB 0.973 32.819 31.823 0.038 0.000 0.981 61 V HN 0.237 nan 8.190 nan 0.000 0.480 62 N N 3.819 122.515 118.700 -0.007 0.000 3.254 62 N HA 0.461 5.203 4.740 0.002 0.000 0.308 62 N C -0.325 175.184 175.510 -0.002 0.000 1.281 62 N CA 0.512 53.560 53.050 -0.004 0.000 1.212 62 N CB -0.103 38.380 38.487 -0.006 0.000 1.478 62 N HN 0.909 nan 8.380 nan 0.000 0.548 63 A N -0.254 122.564 122.820 -0.004 0.000 2.511 63 A HA 0.453 4.775 4.320 0.002 0.000 0.293 63 A C -1.374 176.203 177.584 -0.012 0.000 1.098 63 A CA -0.662 51.372 52.037 -0.005 0.000 0.643 63 A CB 0.666 19.663 19.000 -0.004 0.000 1.302 63 A HN -0.000 nan 8.150 nan 0.000 0.446 64 V N 1.515 121.423 119.914 -0.010 0.000 2.372 64 V HA 0.360 4.482 4.120 0.002 0.000 0.261 64 V C -0.135 175.933 176.094 -0.043 0.000 1.055 64 V CA -0.250 62.045 62.300 -0.008 0.000 0.930 64 V CB 0.642 32.466 31.823 0.001 0.000 1.031 64 V HN 0.572 nan 8.190 nan 0.000 0.479 65 V N 7.252 127.112 119.914 -0.090 0.000 2.465 65 V HA 0.390 4.512 4.120 0.002 0.000 0.279 65 V C 0.062 176.094 176.094 -0.103 0.000 1.045 65 V CA -0.396 61.757 62.300 -0.246 0.000 0.938 65 V CB 1.483 32.909 31.823 -0.661 0.000 0.986 65 V HN 0.617 nan 8.190 nan 0.000 0.467 66 L N 4.934 126.090 121.223 -0.111 0.000 2.318 66 L HA 0.580 4.922 4.340 0.002 0.000 0.277 66 L C 0.775 177.619 176.870 -0.042 0.000 1.008 66 L CA -0.355 54.489 54.840 0.006 0.000 0.846 66 L CB 1.438 43.498 42.059 0.002 0.000 1.220 66 L HN 0.764 nan 8.230 nan 0.000 0.423 67 G N 4.282 113.200 108.800 0.197 0.000 2.432 67 G HA2 0.652 4.613 3.960 0.002 0.000 0.257 67 G HA3 0.652 4.613 3.960 0.002 0.000 0.257 67 G C -0.515 174.447 174.900 0.102 0.000 1.238 67 G CA -0.237 45.025 45.100 0.270 0.000 0.838 67 G HN 0.497 nan 8.290 nan 0.000 0.547 68 I N 1.345 121.875 120.570 -0.066 0.000 2.571 68 I HA 0.431 4.603 4.170 0.002 0.000 0.289 68 I C -0.115 175.719 176.117 -0.471 0.000 1.115 68 I CA -0.607 60.491 61.300 -0.337 0.000 1.045 68 I CB 2.364 39.901 38.000 -0.772 0.000 1.238 68 I HN 0.669 nan 8.210 nan 0.000 0.424 69 S N 3.732 119.133 115.700 -0.499 0.000 2.638 69 S HA 0.461 4.933 4.470 0.002 0.000 0.274 69 S C 0.159 174.595 174.600 -0.273 0.000 1.157 69 S CA -0.559 57.295 58.200 -0.575 0.000 0.826 69 S CB 1.856 64.374 63.200 -1.136 0.000 1.139 69 S HN 0.552 nan 8.310 nan 0.000 0.474 70 V N -1.573 118.220 119.914 -0.202 0.000 3.646 70 V HA 0.284 4.405 4.120 0.002 0.000 0.277 70 V C -0.027 176.035 176.094 -0.052 0.000 1.274 70 V CA 0.004 62.227 62.300 -0.128 0.000 1.164 70 V CB -1.344 30.365 31.823 -0.190 0.000 0.926 70 V HN 0.730 nan 8.190 nan 0.000 0.442 71 D N 3.445 123.807 120.400 -0.063 0.000 2.362 71 D HA 0.247 4.889 4.640 0.002 0.000 0.242 71 D C -2.382 173.930 176.300 0.021 0.000 1.132 71 D CA -0.881 53.124 54.000 0.008 0.000 0.907 71 D CB 1.008 41.802 40.800 -0.010 0.000 1.195 71 D HN 0.290 nan 8.370 nan 0.000 0.429 72 P HA 0.097 nan 4.420 nan 0.000 0.272 72 P C -2.181 175.033 177.300 -0.144 0.000 1.223 72 P CA -1.215 61.864 63.100 -0.036 0.000 0.784 72 P CB 0.422 32.175 31.700 0.088 0.000 0.923 73 P HA -0.166 nan 4.420 nan 0.000 0.216 73 P C 1.250 178.375 177.300 -0.291 0.000 1.153 73 P CA 1.640 64.509 63.100 -0.386 0.000 0.858 73 P CB -0.464 30.908 31.700 -0.546 0.000 0.789 74 F N -0.525 119.455 119.950 0.050 0.000 2.126 74 F HA -0.133 4.396 4.527 0.003 0.000 0.299 74 F C 2.441 178.306 175.800 0.109 0.000 1.096 74 F CA 1.348 59.384 58.000 0.060 0.000 1.255 74 F CB -1.846 37.174 39.000 0.034 0.000 0.997 74 F HN -0.128 nan 8.300 nan 0.000 0.479 75 S N -0.147 115.729 115.700 0.292 0.000 2.387 75 S HA -0.125 4.346 4.470 0.002 0.000 0.226 75 S C 1.849 176.642 174.600 0.322 0.000 1.026 75 S CA 0.869 59.265 58.200 0.326 0.000 0.972 75 S CB -0.366 63.008 63.200 0.290 0.000 0.814 75 S HN 0.308 nan 8.310 nan 0.000 0.477 76 N N 1.514 120.327 118.700 0.189 0.000 2.289 76 N HA -0.059 4.682 4.740 0.002 0.000 0.184 76 N C 1.582 177.208 175.510 0.194 0.000 1.016 76 N CA 0.839 54.007 53.050 0.196 0.000 0.872 76 N CB -0.195 38.373 38.487 0.135 0.000 0.973 76 N HN 0.460 nan 8.380 nan 0.000 0.433 77 K N 0.690 121.179 120.400 0.148 0.000 2.025 77 K HA -0.004 4.317 4.320 0.002 0.000 0.207 77 K C 1.866 178.554 176.600 0.147 0.000 1.049 77 K CA 1.242 57.596 56.287 0.112 0.000 0.933 77 K CB -0.072 32.491 32.500 0.105 0.000 0.714 77 K HN 0.057 nan 8.250 nan 0.000 0.438 78 A N 0.591 123.560 122.820 0.247 0.000 1.930 78 A HA -0.137 4.185 4.320 0.002 0.000 0.217 78 A C 1.972 179.771 177.584 0.359 0.000 1.175 78 A CA 1.193 53.425 52.037 0.326 0.000 0.627 78 A CB -0.762 18.492 19.000 0.423 0.000 0.815 78 A HN 0.537 nan 8.150 nan 0.000 0.443 79 F N 0.889 120.849 119.950 0.016 0.000 2.102 79 F HA -0.120 4.410 4.527 0.004 0.000 0.298 79 F C 2.147 177.812 175.800 -0.225 0.000 1.105 79 F CA 2.110 59.829 58.000 -0.470 0.000 1.239 79 F CB -0.254 38.360 39.000 -0.645 0.000 0.991 79 F HN 0.236 nan 8.300 nan 0.000 0.474 80 K N 0.337 120.616 120.400 -0.201 0.000 2.057 80 K HA -0.201 4.121 4.320 0.002 0.000 0.207 80 K C 1.922 178.358 176.600 -0.274 0.000 1.049 80 K CA 2.026 58.111 56.287 -0.337 0.000 0.931 80 K CB -0.266 32.123 32.500 -0.185 0.000 0.714 80 K HN 0.431 nan 8.250 nan 0.000 0.440 81 E N -0.866 119.268 120.200 -0.110 0.000 2.072 81 E HA -0.206 4.145 4.350 0.002 0.000 0.190 81 E C 2.055 178.622 176.600 -0.056 0.000 0.982 81 E CA 1.102 57.465 56.400 -0.063 0.000 0.803 81 E CB -0.231 29.480 29.700 0.019 0.000 0.755 81 E HN 0.463 nan 8.360 nan 0.000 0.453 82 H N 1.536 120.553 119.070 -0.088 0.000 2.352 82 H HA -0.013 4.545 4.556 0.003 0.000 0.299 82 H C 1.354 176.577 175.328 -0.176 0.000 1.097 82 H CA 1.531 57.546 56.048 -0.055 0.000 1.311 82 H CB 0.134 29.949 29.762 0.088 0.000 1.377 82 H HN 0.002 nan 8.280 nan 0.000 0.504 83 N N 0.742 119.182 118.700 -0.434 0.000 2.268 83 N HA 0.004 4.745 4.740 0.002 0.000 0.204 83 N C -0.451 174.798 175.510 -0.435 0.000 1.124 83 N CA 0.235 52.955 53.050 -0.550 0.000 0.838 83 N CB 0.399 38.474 38.487 -0.687 0.000 0.994 83 N HN 0.347 nan 8.380 nan 0.000 0.489 84 K N 0.795 120.995 120.400 -0.333 0.000 3.148 84 K HA -0.164 4.158 4.320 0.002 0.000 0.267 84 K C -0.557 175.887 176.600 -0.260 0.000 0.996 84 K CA 0.427 56.568 56.287 -0.243 0.000 0.737 84 K CB -1.678 30.710 32.500 -0.187 0.000 1.308 84 K HN 0.307 nan 8.250 nan 0.000 0.470 85 L N 1.678 122.677 121.223 -0.374 0.000 2.319 85 L HA 0.078 4.420 4.340 0.002 0.000 0.280 85 L C 1.423 178.045 176.870 -0.413 0.000 1.099 85 L CA -0.350 54.192 54.840 -0.497 0.000 0.828 85 L CB 0.428 41.970 42.059 -0.861 0.000 1.150 85 L HN 0.287 nan 8.230 nan 0.000 0.442 86 N N 2.495 121.072 118.700 -0.204 0.000 2.322 86 N HA 0.031 4.773 4.740 0.002 0.000 0.194 86 N C -0.318 175.209 175.510 0.029 0.000 1.126 86 N CA -0.202 52.813 53.050 -0.058 0.000 0.845 86 N CB 0.016 38.529 38.487 0.044 0.000 0.976 86 N HN 0.417 nan 8.380 nan 0.000 0.475 87 F N -2.435 117.500 119.950 -0.024 0.000 2.613 87 F HA 0.694 5.219 4.527 -0.003 0.000 0.342 87 F C 0.148 175.942 175.800 -0.009 0.000 1.066 87 F CA -1.494 56.498 58.000 -0.013 0.000 1.002 87 F CB 0.188 39.183 39.000 -0.007 0.000 1.319 87 F HN -0.354 nan 8.300 nan 0.000 0.495 88 T N 3.304 117.987 114.554 0.215 0.000 2.888 88 T HA 0.313 4.664 4.350 0.002 0.000 0.301 88 T C -0.181 174.607 174.700 0.147 0.000 1.001 88 T CA 0.128 62.297 62.100 0.115 0.000 1.147 88 T CB -0.009 68.922 68.868 0.106 0.000 0.931 88 T HN 0.292 nan 8.240 nan 0.000 0.541 89 I N 4.880 125.484 120.570 0.058 0.000 2.382 89 I HA 0.373 4.544 4.170 0.002 0.000 0.286 89 I C -0.031 176.129 176.117 0.071 0.000 1.002 89 I CA -0.577 60.783 61.300 0.099 0.000 1.135 89 I CB 1.238 39.286 38.000 0.079 0.000 1.288 89 I HN 0.469 nan 8.210 nan 0.000 0.448 90 L N 4.531 125.786 121.223 0.053 0.000 2.344 90 L HA 0.515 4.856 4.340 0.002 0.000 0.272 90 L C 0.355 177.203 176.870 -0.036 0.000 1.035 90 L CA -0.527 54.316 54.840 0.004 0.000 0.807 90 L CB 1.743 43.794 42.059 -0.013 0.000 1.237 90 L HN 0.473 nan 8.230 nan 0.000 0.442 91 S N 0.467 116.156 115.700 -0.017 0.000 2.520 91 S HA 0.119 4.591 4.470 0.002 0.000 0.324 91 S C -0.334 174.254 174.600 -0.020 0.000 1.069 91 S CA -0.468 57.730 58.200 -0.003 0.000 1.121 91 S CB 0.820 64.050 63.200 0.050 0.000 0.971 91 S HN 0.538 nan 8.310 nan 0.000 0.463 92 D N 2.385 122.716 120.400 -0.116 0.000 3.057 92 D HA 0.119 4.760 4.640 0.002 0.000 0.246 92 D C 1.139 177.329 176.300 -0.184 0.000 1.238 92 D CA -0.700 53.175 54.000 -0.209 0.000 0.949 92 D CB -0.244 40.439 40.800 -0.195 0.000 1.086 92 D HN 0.670 nan 8.370 nan 0.000 0.487 93 Y N -0.432 119.812 120.300 -0.093 0.000 2.384 93 Y HA -0.028 4.523 4.550 0.002 0.000 0.289 93 Y C 0.930 176.786 175.900 -0.073 0.000 1.152 93 Y CA 0.964 59.016 58.100 -0.079 0.000 1.258 93 Y CB -0.809 37.618 38.460 -0.056 0.000 0.979 93 Y HN 0.099 nan 8.280 nan 0.000 0.549 94 N N -0.083 118.398 118.700 -0.366 0.000 2.214 94 N HA 0.123 4.864 4.740 0.002 0.000 0.214 94 N C -0.315 175.092 175.510 -0.171 0.000 1.132 94 N CA -0.165 52.765 53.050 -0.199 0.000 0.856 94 N CB 0.195 38.528 38.487 -0.255 0.000 1.020 94 N HN 0.027 nan 8.380 nan 0.000 0.509 95 R N 0.275 120.664 120.500 -0.185 0.000 3.863 95 R HA -0.231 4.110 4.340 0.002 0.000 0.313 95 R C 0.984 177.200 176.300 -0.140 0.000 1.202 95 R CA 0.738 56.747 56.100 -0.152 0.000 0.852 95 R CB -2.207 28.014 30.300 -0.132 0.000 1.292 95 R HN 0.498 nan 8.270 nan 0.000 0.519 96 E N 0.252 120.351 120.200 -0.167 0.000 2.051 96 E HA -0.152 4.200 4.350 0.002 0.000 0.192 96 E C 1.286 177.803 176.600 -0.138 0.000 0.991 96 E CA 1.823 58.139 56.400 -0.140 0.000 0.799 96 E CB 0.115 29.731 29.700 -0.140 0.000 0.748 96 E HN 0.293 nan 8.360 nan 0.000 0.449 97 V N 1.269 121.088 119.914 -0.160 0.000 2.488 97 V HA -0.182 3.939 4.120 0.002 0.000 0.246 97 V C 2.601 178.682 176.094 -0.022 0.000 1.046 97 V CA 1.364 63.581 62.300 -0.137 0.000 1.053 97 V CB -0.074 31.494 31.823 -0.425 0.000 0.679 97 V HN 0.405 nan 8.190 nan 0.000 0.458 98 V N -1.344 118.539 119.914 -0.051 0.000 2.490 98 V HA -0.221 3.901 4.120 0.002 0.000 0.250 98 V C 2.210 178.238 176.094 -0.110 0.000 1.061 98 V CA 1.804 64.041 62.300 -0.106 0.000 1.064 98 V CB -0.967 30.808 31.823 -0.080 0.000 0.670 98 V HN 0.482 nan 8.190 nan 0.000 0.461 99 K N 0.620 120.953 120.400 -0.113 0.000 2.031 99 K HA -0.037 4.285 4.320 0.002 0.000 0.205 99 K C 2.326 178.751 176.600 -0.292 0.000 1.049 99 K CA 1.448 57.656 56.287 -0.132 0.000 0.939 99 K CB -0.248 32.188 32.500 -0.106 0.000 0.717 99 K HN 0.440 nan 8.250 nan 0.000 0.438 100 K N -0.092 120.068 120.400 -0.400 0.000 2.147 100 K HA -0.147 4.174 4.320 0.002 0.000 0.205 100 K C 1.380 177.709 176.600 -0.451 0.000 1.049 100 K CA 1.359 57.262 56.287 -0.641 0.000 0.936 100 K CB -0.029 32.270 32.500 -0.335 0.000 0.722 100 K HN 0.174 nan 8.250 nan 0.000 0.446 101 Y N 0.252 120.379 120.300 -0.288 0.000 2.457 101 Y HA 0.070 4.622 4.550 0.003 0.000 0.263 101 Y C 0.306 176.096 175.900 -0.183 0.000 1.164 101 Y CA -0.474 57.445 58.100 -0.301 0.000 1.274 101 Y CB -0.019 38.153 38.460 -0.480 0.000 1.097 101 Y HN 0.113 nan 8.280 nan 0.000 0.523 102 N N 0.202 118.870 118.700 -0.055 0.000 2.727 102 N HA -0.175 4.566 4.740 0.002 0.000 0.249 102 N C -0.404 175.084 175.510 -0.037 0.000 1.048 102 N CA 0.983 54.022 53.050 -0.019 0.000 0.714 102 N CB -1.093 37.403 38.487 0.014 0.000 0.959 102 N HN 0.195 nan 8.380 nan 0.000 0.544 103 V N -2.940 116.911 119.914 -0.106 0.000 2.915 103 V HA 0.809 4.931 4.120 0.002 0.000 0.364 103 V C 0.671 176.728 176.094 -0.063 0.000 1.354 103 V CA -0.101 62.107 62.300 -0.154 0.000 1.213 103 V CB 0.387 31.986 31.823 -0.373 0.000 1.268 103 V HN 0.495 nan 8.190 nan 0.000 0.557 104 A N 1.733 124.558 122.820 0.009 0.000 2.295 104 A HA 0.910 5.232 4.320 0.002 0.000 0.318 104 A C -0.522 177.218 177.584 0.260 0.000 1.134 104 A CA -0.456 51.647 52.037 0.109 0.000 0.827 104 A CB 1.141 20.155 19.000 0.025 0.000 1.136 104 A HN 1.164 nan 8.150 nan 0.000 0.493 105 W N 0.737 122.018 121.300 -0.032 0.000 3.066 105 W HA 0.598 5.258 4.660 0.002 0.000 0.330 105 W C -1.349 175.192 176.519 0.037 0.000 1.253 105 W CA -0.847 56.499 57.345 0.002 0.000 1.187 105 W CB 0.454 29.922 29.460 0.014 0.000 1.434 105 W HN 0.823 nan 8.180 nan 0.000 0.572 106 E N 1.584 121.794 120.200 0.016 0.000 2.174 106 E HA 0.368 4.720 4.350 0.002 0.000 0.282 106 E C -1.334 175.068 176.600 -0.330 0.000 0.992 106 E CA -0.825 55.490 56.400 -0.141 0.000 0.803 106 E CB 1.182 30.875 29.700 -0.012 0.000 1.090 106 E HN 0.254 nan 8.360 nan 0.000 0.396 107 F N 6.789 126.424 119.950 -0.526 0.000 2.543 107 F HA 0.182 4.711 4.527 0.003 0.000 0.375 107 F C -1.812 173.852 175.800 -0.225 0.000 1.075 107 F CA -1.976 55.694 58.000 -0.550 0.000 1.225 107 F CB 0.974 39.812 39.000 -0.271 0.000 1.099 107 F HN 0.571 nan 8.300 nan 0.000 0.561 108 P HA -0.238 nan 4.420 nan 0.000 0.216 108 P C 0.917 178.062 177.300 -0.257 0.000 1.157 108 P CA 2.575 65.476 63.100 -0.331 0.000 0.880 108 P CB 0.069 31.578 31.700 -0.318 0.000 0.791 109 A N -1.838 120.755 122.820 -0.378 0.000 2.208 109 A HA 0.085 4.406 4.320 0.002 0.000 0.209 109 A C 0.846 178.463 177.584 0.055 0.000 1.161 109 A CA 0.576 52.554 52.037 -0.097 0.000 0.782 109 A CB -0.697 18.281 19.000 -0.036 0.000 0.816 109 A HN 0.142 nan 8.150 nan 0.000 0.477 110 L N 0.765 122.066 121.223 0.130 0.000 2.417 110 L HA 0.313 4.654 4.340 0.002 0.000 0.259 110 L C -2.852 174.084 176.870 0.111 0.000 1.023 110 L CA -2.032 52.882 54.840 0.123 0.000 0.901 110 L CB 1.790 43.914 42.059 0.108 0.000 1.227 110 L HN -0.078 nan 8.230 nan 0.000 0.454 111 P HA 0.032 nan 4.420 nan 0.000 0.261 111 P C 1.000 178.342 177.300 0.069 0.000 1.183 111 P CA 0.857 63.986 63.100 0.050 0.000 0.761 111 P CB 0.770 32.488 31.700 0.030 0.000 0.785 112 G N 2.220 111.055 108.800 0.057 0.000 2.184 112 G HA2 -0.310 3.652 3.960 0.002 0.000 0.264 112 G HA3 -0.310 3.652 3.960 0.002 0.000 0.264 112 G C -0.169 174.771 174.900 0.065 0.000 0.975 112 G CA -0.283 44.845 45.100 0.048 0.000 0.642 112 G HN 0.561 nan 8.290 nan 0.000 0.536 113 Y N 1.550 121.829 120.300 -0.034 0.000 2.477 113 Y HA 0.537 5.088 4.550 0.002 0.000 0.349 113 Y C 0.372 176.209 175.900 -0.105 0.000 0.977 113 Y CA -0.783 57.281 58.100 -0.060 0.000 1.214 113 Y CB 0.922 39.347 38.460 -0.058 0.000 1.124 113 Y HN 0.118 nan 8.280 nan 0.000 0.521 114 V N 8.332 127.979 119.914 -0.446 0.000 2.465 114 V HA 0.413 4.535 4.120 0.002 0.000 0.279 114 V C 0.081 175.854 176.094 -0.536 0.000 1.045 114 V CA -0.534 61.544 62.300 -0.369 0.000 0.938 114 V CB 0.807 32.499 31.823 -0.217 0.000 0.986 114 V HN 0.764 nan 8.190 nan 0.000 0.467 115 L N 2.827 123.822 121.223 -0.380 0.000 2.389 115 L HA 1.059 5.400 4.340 0.002 0.000 0.249 115 L C -0.237 176.656 176.870 0.038 0.000 1.083 115 L CA -1.112 53.579 54.840 -0.249 0.000 0.876 115 L CB 1.997 43.932 42.059 -0.208 0.000 1.489 115 L HN 0.555 nan 8.230 nan 0.000 0.412 116 A N 0.771 123.671 122.820 0.133 0.000 2.340 116 A HA 0.520 4.842 4.320 0.002 0.000 0.268 116 A C -0.246 177.610 177.584 0.453 0.000 1.100 116 A CA -0.530 51.647 52.037 0.232 0.000 0.803 116 A CB 0.443 19.565 19.000 0.202 0.000 1.043 116 A HN 0.746 nan 8.150 nan 0.000 0.488 117 K N 0.217 120.748 120.400 0.218 0.000 2.126 117 K HA 0.303 4.624 4.320 0.002 0.000 0.257 117 K C 0.099 176.750 176.600 0.085 0.000 1.007 117 K CA -0.677 55.585 56.287 -0.042 0.000 0.928 117 K CB 0.665 32.963 32.500 -0.337 0.000 1.013 117 K HN 0.645 nan 8.250 nan 0.000 0.473 118 R N 1.207 121.756 120.500 0.082 0.000 2.421 118 R HA 0.188 4.530 4.340 0.002 0.000 0.305 118 R C -1.292 175.126 176.300 0.197 0.000 1.039 118 R CA 0.456 56.714 56.100 0.263 0.000 1.003 118 R CB -0.073 30.413 30.300 0.309 0.000 0.959 118 R HN 0.677 nan 8.270 nan 0.000 0.427 119 A N 3.066 126.118 122.820 0.387 0.000 2.606 119 A HA 0.692 5.013 4.320 0.002 0.000 0.293 119 A C -1.665 176.215 177.584 0.493 0.000 1.082 119 A CA -0.717 51.515 52.037 0.326 0.000 0.685 119 A CB 1.895 20.931 19.000 0.060 0.000 1.284 119 A HN 0.442 nan 8.150 nan 0.000 0.408 120 V N 0.630 120.752 119.914 0.346 0.000 2.760 120 V HA 0.674 4.796 4.120 0.002 0.000 0.309 120 V C -1.553 174.581 176.094 0.067 0.000 1.077 120 V CA -0.301 62.191 62.300 0.319 0.000 0.910 120 V CB 1.611 33.675 31.823 0.402 0.000 1.008 120 V HN 0.740 nan 8.190 nan 0.000 0.424 121 F N 2.695 122.844 119.950 0.332 0.000 2.539 121 F HA 0.673 5.201 4.527 0.001 0.000 0.318 121 F C -0.168 175.792 175.800 0.265 0.000 1.135 121 F CA -0.863 57.325 58.000 0.312 0.000 0.915 121 F CB 2.232 41.421 39.000 0.314 0.000 1.176 121 F HN 0.178 nan 8.300 nan 0.000 0.440 122 V N 5.062 125.253 119.914 0.462 0.000 2.435 122 V HA 0.475 4.596 4.120 0.002 0.000 0.290 122 V C -0.070 176.183 176.094 0.265 0.000 1.030 122 V CA -0.653 61.824 62.300 0.294 0.000 0.881 122 V CB 1.669 33.629 31.823 0.228 0.000 0.983 122 V HN 0.542 nan 8.190 nan 0.000 0.445 123 I N 4.352 125.035 120.570 0.188 0.000 2.433 123 I HA 0.397 4.568 4.170 0.002 0.000 0.292 123 I C -0.162 176.014 176.117 0.098 0.000 1.001 123 I CA -0.718 60.672 61.300 0.151 0.000 1.119 123 I CB 2.027 40.110 38.000 0.138 0.000 1.289 123 I HN 0.748 nan 8.210 nan 0.000 0.438 124 D N 5.210 125.661 120.400 0.085 0.000 2.414 124 D HA 0.121 4.762 4.640 0.002 0.000 0.251 124 D C 0.595 176.919 176.300 0.040 0.000 1.252 124 D CA -0.416 53.619 54.000 0.059 0.000 0.999 124 D CB 0.718 41.551 40.800 0.056 0.000 1.093 124 D HN 0.353 nan 8.370 nan 0.000 0.515 125 K N -0.981 119.436 120.400 0.029 0.000 2.360 125 K HA -0.109 4.212 4.320 0.002 0.000 0.201 125 K C 0.944 177.553 176.600 0.015 0.000 1.046 125 K CA 1.058 57.356 56.287 0.018 0.000 0.945 125 K CB -0.034 32.475 32.500 0.014 0.000 0.750 125 K HN 0.367 nan 8.250 nan 0.000 0.464 126 E N -0.677 119.535 120.200 0.020 0.000 2.479 126 E HA 0.067 4.419 4.350 0.002 0.000 0.193 126 E C 0.772 177.383 176.600 0.017 0.000 1.049 126 E CA 0.399 56.809 56.400 0.016 0.000 0.870 126 E CB 0.740 30.451 29.700 0.019 0.000 0.944 126 E HN 0.374 nan 8.360 nan 0.000 0.492 127 G N 0.984 109.798 108.800 0.024 0.000 2.136 127 G HA2 -0.317 3.644 3.960 0.002 0.000 0.242 127 G HA3 -0.317 3.644 3.960 0.002 0.000 0.242 127 G C 0.014 174.941 174.900 0.046 0.000 0.989 127 G CA 0.113 45.229 45.100 0.027 0.000 0.682 127 G HN 0.202 nan 8.290 nan 0.000 0.522 128 K N 0.001 120.434 120.400 0.056 0.000 2.110 128 K HA 0.589 4.911 4.320 0.002 0.000 0.263 128 K C 0.469 177.133 176.600 0.106 0.000 0.975 128 K CA -0.873 55.454 56.287 0.068 0.000 0.895 128 K CB 2.354 34.887 32.500 0.055 0.000 1.060 128 K HN 0.010 nan 8.250 nan 0.000 0.448 129 V N 4.028 124.017 119.914 0.126 0.000 2.508 129 V HA 0.063 4.185 4.120 0.002 0.000 0.281 129 V C 1.065 177.263 176.094 0.174 0.000 1.041 129 V CA 0.118 62.534 62.300 0.193 0.000 1.016 129 V CB 0.658 32.614 31.823 0.222 0.000 0.984 129 V HN 0.714 nan 8.190 nan 0.000 0.478 130 R N 3.089 123.712 120.500 0.206 0.000 2.487 130 R HA 0.248 4.589 4.340 0.002 0.000 0.272 130 R C -0.579 175.873 176.300 0.252 0.000 0.928 130 R CA 0.088 56.299 56.100 0.185 0.000 1.077 130 R CB 0.682 31.074 30.300 0.153 0.000 1.265 130 R HN 0.710 nan 8.270 nan 0.000 0.537 131 Y N 0.385 120.769 120.300 0.140 0.000 2.482 131 Y HA 0.430 4.983 4.550 0.004 0.000 0.334 131 Y C -1.619 174.352 175.900 0.117 0.000 1.091 131 Y CA -1.142 57.023 58.100 0.109 0.000 1.027 131 Y CB 1.681 40.192 38.460 0.084 0.000 1.306 131 Y HN -0.233 nan 8.280 nan 0.000 0.446 132 K N 5.427 125.395 120.400 -0.720 0.000 2.513 132 K HA 0.458 4.779 4.320 0.002 0.000 0.251 132 K C -2.506 173.651 176.600 -0.738 0.000 0.939 132 K CA -0.582 55.323 56.287 -0.636 0.000 0.793 132 K CB 1.624 33.959 32.500 -0.275 0.000 1.241 132 K HN 0.744 nan 8.250 nan 0.000 0.431 133 W N 5.049 125.891 121.300 -0.765 0.000 2.968 133 W HA 0.480 5.142 4.660 0.004 0.000 0.337 133 W C -2.095 174.208 176.519 -0.359 0.000 1.060 133 W CA -0.412 56.663 57.345 -0.448 0.000 1.240 133 W CB 1.390 30.734 29.460 -0.193 0.000 1.370 133 W HN 0.197 nan 8.180 nan 0.000 0.459 134 V N 5.317 124.710 119.914 -0.868 0.000 2.569 134 V HA 0.473 4.594 4.120 0.002 0.000 0.301 134 V C -0.532 174.954 176.094 -1.013 0.000 1.044 134 V CA -0.796 61.029 62.300 -0.792 0.000 0.874 134 V CB 1.578 33.130 31.823 -0.452 0.000 1.002 134 V HN 0.464 nan 8.190 nan 0.000 0.424 135 S N 2.207 117.270 115.700 -1.062 0.000 2.449 135 S HA 0.361 4.832 4.470 0.002 0.000 0.310 135 S C 0.535 174.819 174.600 -0.527 0.000 1.096 135 S CA -0.620 57.102 58.200 -0.797 0.000 1.095 135 S CB 1.277 64.023 63.200 -0.757 0.000 1.007 135 S HN 0.755 nan 8.310 nan 0.000 0.474 136 D N 2.047 122.179 120.400 -0.447 0.000 2.224 136 D HA -0.006 4.635 4.640 0.002 0.000 0.205 136 D C 0.219 176.217 176.300 -0.503 0.000 0.965 136 D CA 0.905 54.614 54.000 -0.486 0.000 0.852 136 D CB 0.010 40.606 40.800 -0.339 0.000 0.947 136 D HN 0.591 nan 8.370 nan 0.000 0.494 137 D N 0.605 120.818 120.400 -0.311 0.000 2.336 137 D HA 0.033 4.674 4.640 0.002 0.000 0.249 137 D C -1.572 174.657 176.300 -0.119 0.000 1.213 137 D CA -1.953 51.938 54.000 -0.181 0.000 0.870 137 D CB 1.657 42.410 40.800 -0.080 0.000 1.076 137 D HN 0.004 nan 8.370 nan 0.000 0.483 138 P HA -0.112 nan 4.420 nan 0.000 0.226 138 P C 1.001 178.411 177.300 0.184 0.000 1.153 138 P CA 0.894 64.057 63.100 0.105 0.000 0.777 138 P CB 0.050 31.929 31.700 0.299 0.000 0.794 139 T N -4.052 110.593 114.554 0.150 0.000 3.081 139 T HA 0.103 4.454 4.350 0.002 0.000 0.255 139 T C 0.878 175.680 174.700 0.170 0.000 1.113 139 T CA -0.010 62.188 62.100 0.164 0.000 1.082 139 T CB -0.346 68.602 68.868 0.133 0.000 0.939 139 T HN 0.064 nan 8.240 nan 0.000 0.506 140 K N 1.722 122.232 120.400 0.183 0.000 2.270 140 K HA 0.323 4.644 4.320 0.002 0.000 0.276 140 K C -0.093 176.704 176.600 0.329 0.000 1.023 140 K CA -0.053 56.376 56.287 0.238 0.000 0.955 140 K CB 0.808 33.466 32.500 0.264 0.000 0.975 140 K HN 0.446 nan 8.250 nan 0.000 0.471 141 E N 3.144 123.453 120.200 0.180 0.000 2.202 141 E HA 0.265 4.616 4.350 0.002 0.000 0.272 141 E C -2.240 174.045 176.600 -0.525 0.000 0.951 141 E CA -2.107 54.277 56.400 -0.027 0.000 0.813 141 E CB 1.418 31.143 29.700 0.042 0.000 1.151 141 E HN 0.400 nan 8.360 nan 0.000 0.398 142 P HA 0.114 nan 4.420 nan 0.000 0.274 142 P C -2.559 173.932 177.300 -1.347 0.000 1.246 142 P CA -1.565 60.401 63.100 -1.891 0.000 0.795 142 P CB 0.051 30.775 31.700 -1.628 0.000 1.006 143 P HA 0.081 nan 4.420 nan 0.000 0.252 143 P C 0.397 177.395 177.300 -0.503 0.000 1.727 143 P CA -0.170 62.601 63.100 -0.549 0.000 1.134 143 P CB -0.428 31.086 31.700 -0.310 0.000 1.876 144 Y N 1.326 121.443 120.300 -0.306 0.000 2.151 144 Y HA -0.284 4.268 4.550 0.003 0.000 0.284 144 Y C 2.400 178.165 175.900 -0.226 0.000 1.166 144 Y CA 2.114 60.039 58.100 -0.292 0.000 1.163 144 Y CB -1.190 37.083 38.460 -0.310 0.000 0.974 144 Y HN 0.260 nan 8.280 nan 0.000 0.511 145 D N -0.066 120.310 120.400 -0.039 0.000 2.104 145 D HA -0.212 4.429 4.640 0.002 0.000 0.194 145 D C 2.134 178.372 176.300 -0.104 0.000 0.994 145 D CA 1.640 55.604 54.000 -0.060 0.000 0.830 145 D CB -0.170 40.603 40.800 -0.046 0.000 0.959 145 D HN 0.466 nan 8.370 nan 0.000 0.452 146 E N -0.388 119.723 120.200 -0.148 0.000 2.077 146 E HA -0.155 4.196 4.350 0.002 0.000 0.193 146 E C 2.339 178.764 176.600 -0.291 0.000 0.989 146 E CA 0.823 57.117 56.400 -0.176 0.000 0.800 146 E CB -0.135 29.472 29.700 -0.154 0.000 0.746 146 E HN 0.407 nan 8.360 nan 0.000 0.452 147 I N 1.219 121.547 120.570 -0.403 0.000 2.208 147 I HA -0.287 3.885 4.170 0.002 0.000 0.245 147 I C 2.240 178.223 176.117 -0.222 0.000 1.097 147 I CA 1.459 62.481 61.300 -0.464 0.000 1.363 147 I CB -0.273 37.514 38.000 -0.354 0.000 1.051 147 I HN 0.168 nan 8.210 nan 0.000 0.413 148 E N 0.748 120.868 120.200 -0.134 0.000 2.150 148 E HA -0.218 4.134 4.350 0.002 0.000 0.193 148 E C 2.113 178.670 176.600 -0.071 0.000 0.985 148 E CA 0.974 57.328 56.400 -0.076 0.000 0.814 148 E CB -0.050 29.617 29.700 -0.055 0.000 0.752 148 E HN 0.485 nan 8.360 nan 0.000 0.466 149 K N 0.496 120.845 120.400 -0.085 0.000 2.103 149 K HA -0.065 4.256 4.320 0.002 0.000 0.204 149 K C 2.174 178.742 176.600 -0.054 0.000 1.052 149 K CA 0.775 57.026 56.287 -0.059 0.000 0.945 149 K CB 0.054 32.522 32.500 -0.054 0.000 0.722 149 K HN -0.044 nan 8.250 nan 0.000 0.443 150 V N 0.974 120.836 119.914 -0.087 0.000 2.307 150 V HA -0.221 3.901 4.120 0.002 0.000 0.245 150 V C 2.234 178.313 176.094 -0.025 0.000 1.045 150 V CA 1.440 63.709 62.300 -0.053 0.000 1.024 150 V CB -0.286 31.480 31.823 -0.095 0.000 0.651 150 V HN 0.074 nan 8.190 nan 0.000 0.449 151 V N 0.130 120.019 119.914 -0.041 0.000 2.332 151 V HA -0.348 3.773 4.120 0.002 0.000 0.248 151 V C 2.465 178.554 176.094 -0.008 0.000 1.055 151 V CA 2.539 64.830 62.300 -0.014 0.000 1.038 151 V CB -0.698 31.115 31.823 -0.018 0.000 0.651 151 V HN 0.589 nan 8.190 nan 0.000 0.450 152 K N 0.675 121.065 120.400 -0.016 0.000 2.032 152 K HA -0.217 4.105 4.320 0.002 0.000 0.209 152 K C 2.334 178.932 176.600 -0.002 0.000 1.048 152 K CA 1.962 58.243 56.287 -0.010 0.000 0.927 152 K CB -0.291 32.200 32.500 -0.015 0.000 0.712 152 K HN 0.627 nan 8.250 nan 0.000 0.441 153 S N 0.430 116.129 115.700 -0.000 0.000 2.469 153 S HA -0.081 4.390 4.470 0.002 0.000 0.238 153 S C 1.696 176.304 174.600 0.014 0.000 0.998 153 S CA 0.804 59.009 58.200 0.008 0.000 0.957 153 S CB -0.263 62.944 63.200 0.012 0.000 0.764 153 S HN 0.362 nan 8.310 nan 0.000 0.514 154 L N 1.064 122.297 121.223 0.016 0.000 2.607 154 L HA 0.304 4.645 4.340 0.002 0.000 0.228 154 L C 0.693 177.573 176.870 0.016 0.000 1.123 154 L CA -0.275 54.578 54.840 0.022 0.000 0.890 154 L CB -0.038 42.040 42.059 0.032 0.000 1.103 154 L HN 0.184 nan 8.230 nan 0.000 0.468 155 S N 0.000 115.706 115.700 0.010 0.000 2.498 155 S HA 0.000 4.471 4.470 0.002 0.000 0.327 155 S CA 0.000 58.204 58.200 0.007 0.000 1.107 155 S CB 0.000 63.202 63.200 0.003 0.000 0.593 155 S HN 0.000 nan 8.310 nan 0.000 0.517