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 2bv8_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKTPITEAIA SADSQGRFLS NGELQSINGR YQRATASLEA ARSLTSNAER DATA SEQUENCE LISGAAQSVY SKFPYTTQMQ GPNYAADATG KAKCARDIGY YLRMVTYCLV DATA SEQUENCE VGATGPMDEY LIAGLSEINR SFELSPSWYI EALEYIKDSH ALSGQAANEA DATA SEQUENCE NTYLDYAINA LS 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 0.000 176.244 176.300 -0.094 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.515 32.600 -0.141 0.000 1.302 2 K N 3.217 123.559 120.400 -0.098 0.000 2.285 2 K HA 0.512 4.832 4.320 0.000 0.000 0.286 2 K C -0.590 175.962 176.600 -0.079 0.000 1.072 2 K CA 0.148 56.389 56.287 -0.076 0.000 0.913 2 K CB 0.854 33.315 32.500 -0.065 0.000 1.067 2 K HN 0.708 nan 8.250 nan 0.000 0.479 3 T N 0.816 115.330 114.554 -0.067 0.000 2.864 3 T HA 0.419 4.769 4.350 0.000 0.000 0.289 3 T C -2.236 172.429 174.700 -0.058 0.000 1.082 3 T CA -1.863 60.200 62.100 -0.063 0.000 1.009 3 T CB 1.600 70.432 68.868 -0.059 0.000 1.234 3 T HN 0.231 nan 8.240 nan 0.000 0.526 4 P HA 0.150 nan 4.420 nan 0.000 0.220 4 P C 1.450 178.703 177.300 -0.080 0.000 1.148 4 P CA 0.700 63.758 63.100 -0.070 0.000 0.803 4 P CB -0.038 31.610 31.700 -0.087 0.000 0.782 5 I N -0.752 119.768 120.570 -0.084 0.000 2.277 5 I HA -0.171 3.999 4.170 0.000 0.000 0.243 5 I C 2.320 178.407 176.117 -0.051 0.000 1.094 5 I CA 1.978 63.233 61.300 -0.076 0.000 1.393 5 I CB -1.202 36.757 38.000 -0.068 0.000 1.078 5 I HN 0.070 nan 8.210 nan 0.000 0.417 6 T N -2.046 112.480 114.554 -0.047 0.000 2.867 6 T HA -0.182 4.168 4.350 0.000 0.000 0.268 6 T C 1.698 176.374 174.700 -0.040 0.000 1.057 6 T CA 1.140 63.215 62.100 -0.041 0.000 1.136 6 T CB -0.324 68.519 68.868 -0.043 0.000 0.874 6 T HN 0.353 nan 8.240 nan 0.000 0.466 7 E N 1.149 121.323 120.200 -0.044 0.000 2.106 7 E HA -0.021 4.329 4.350 0.000 0.000 0.192 7 E C 2.511 179.090 176.600 -0.035 0.000 0.984 7 E CA 0.855 57.232 56.400 -0.038 0.000 0.806 7 E CB -0.344 29.333 29.700 -0.038 0.000 0.750 7 E HN 0.661 nan 8.360 nan 0.000 0.458 8 A N 1.126 123.922 122.820 -0.039 0.000 1.877 8 A HA -0.187 4.133 4.320 0.000 0.000 0.216 8 A C 2.116 179.684 177.584 -0.027 0.000 1.186 8 A CA 1.243 53.260 52.037 -0.033 0.000 0.620 8 A CB -0.595 18.381 19.000 -0.040 0.000 0.822 8 A HN 0.259 nan 8.150 nan 0.000 0.443 9 I N -0.371 120.181 120.570 -0.029 0.000 2.179 9 I HA -0.266 3.904 4.170 0.000 0.000 0.242 9 I C 2.995 179.091 176.117 -0.035 0.000 1.088 9 I CA 1.077 62.359 61.300 -0.030 0.000 1.357 9 I CB -0.416 37.568 38.000 -0.028 0.000 1.051 9 I HN 0.359 nan 8.210 nan 0.000 0.409 10 A N -0.102 122.698 122.820 -0.034 0.000 1.933 10 A HA -0.251 4.070 4.320 0.000 0.000 0.218 10 A C 2.493 180.057 177.584 -0.032 0.000 1.175 10 A CA 2.275 54.292 52.037 -0.034 0.000 0.628 10 A CB -0.798 18.183 19.000 -0.032 0.000 0.814 10 A HN 0.432 nan 8.150 nan 0.000 0.444 11 S N -0.287 115.395 115.700 -0.029 0.000 2.343 11 S HA -0.058 4.413 4.470 0.000 0.000 0.219 11 S C 2.242 176.826 174.600 -0.027 0.000 1.033 11 S CA 1.753 59.938 58.200 -0.025 0.000 1.014 11 S CB -0.597 62.590 63.200 -0.021 0.000 0.915 11 S HN 0.896 nan 8.310 nan 0.000 0.435 12 A N 0.980 123.783 122.820 -0.029 0.000 1.908 12 A HA -0.159 4.161 4.320 0.000 0.000 0.218 12 A C 1.969 179.518 177.584 -0.058 0.000 1.181 12 A CA 2.235 54.251 52.037 -0.035 0.000 0.627 12 A CB -1.286 17.696 19.000 -0.030 0.000 0.818 12 A HN 0.664 nan 8.150 nan 0.000 0.445 13 D N -0.053 120.309 120.400 -0.063 0.000 2.144 13 D HA -0.139 4.501 4.640 0.000 0.000 0.199 13 D C 2.285 178.551 176.300 -0.057 0.000 0.984 13 D CA 1.808 55.764 54.000 -0.074 0.000 0.834 13 D CB -0.130 40.630 40.800 -0.065 0.000 0.955 13 D HN 0.494 nan 8.370 nan 0.000 0.465 14 S N -0.935 114.740 115.700 -0.043 0.000 2.469 14 S HA -0.148 4.322 4.470 0.000 0.000 0.238 14 S C 1.552 176.133 174.600 -0.031 0.000 0.998 14 S CA 0.735 58.916 58.200 -0.033 0.000 0.957 14 S CB -0.279 62.905 63.200 -0.026 0.000 0.764 14 S HN 0.355 nan 8.310 nan 0.000 0.514 15 Q N 0.220 119.999 119.800 -0.035 0.000 2.179 15 Q HA 0.366 4.706 4.340 0.000 0.000 0.213 15 Q C 0.872 176.850 176.000 -0.038 0.000 0.833 15 Q CA 0.072 55.858 55.803 -0.028 0.000 0.990 15 Q CB 0.602 29.329 28.738 -0.019 0.000 1.132 15 Q HN 0.686 nan 8.270 nan 0.000 0.493 16 G N 2.732 111.497 108.800 -0.058 0.000 2.283 16 G HA2 -0.340 3.620 3.960 0.000 0.000 0.280 16 G HA3 -0.340 3.620 3.960 0.000 0.000 0.280 16 G C 0.011 174.847 174.900 -0.106 0.000 1.029 16 G CA 1.074 46.126 45.100 -0.080 0.000 0.840 16 G HN 0.420 nan 8.290 nan 0.000 0.505 17 R N -2.036 118.394 120.500 -0.116 0.000 2.905 17 R HA 0.804 5.144 4.340 0.000 0.000 0.260 17 R C -0.416 175.768 176.300 -0.193 0.000 1.086 17 R CA -1.272 54.763 56.100 -0.108 0.000 0.978 17 R CB 0.930 31.233 30.300 0.004 0.000 1.215 17 R HN -0.004 nan 8.270 nan 0.000 0.480 18 F N 0.777 120.725 119.950 -0.004 0.000 2.406 18 F HA 0.268 4.795 4.527 0.000 0.000 0.327 18 F C 0.860 176.657 175.800 -0.005 0.000 1.153 18 F CA -0.449 57.548 58.000 -0.004 0.000 1.218 18 F CB 0.492 39.491 39.000 -0.002 0.000 1.215 18 F HN 0.194 nan 8.300 nan 0.000 0.570 19 L N 1.723 123.052 121.223 0.176 0.000 2.483 19 L HA 0.124 4.464 4.340 0.000 0.000 0.276 19 L C 0.510 177.441 176.870 0.102 0.000 1.213 19 L CA -0.080 54.816 54.840 0.094 0.000 0.843 19 L CB 0.278 42.380 42.059 0.072 0.000 1.107 19 L HN 0.761 nan 8.230 nan 0.000 0.487 20 S N 0.558 116.295 115.700 0.061 0.000 2.767 20 S HA 0.241 4.711 4.470 0.000 0.000 0.300 20 S C 0.616 175.234 174.600 0.031 0.000 1.123 20 S CA -0.719 57.511 58.200 0.049 0.000 0.992 20 S CB 1.195 64.418 63.200 0.038 0.000 1.138 20 S HN 0.598 nan 8.310 nan 0.000 0.550 21 N N 0.722 119.435 118.700 0.022 0.000 2.205 21 N HA -0.037 4.703 4.740 0.000 0.000 0.186 21 N C 1.811 177.327 175.510 0.010 0.000 1.015 21 N CA 1.841 54.900 53.050 0.015 0.000 0.862 21 N CB -0.950 37.544 38.487 0.011 0.000 0.986 21 N HN 0.773 nan 8.380 nan 0.000 0.429 22 G N -0.109 108.696 108.800 0.008 0.000 2.440 22 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 22 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 22 G C 1.491 176.389 174.900 -0.004 0.000 1.154 22 G CA 0.866 45.968 45.100 0.002 0.000 0.767 22 G HN 0.411 nan 8.290 nan 0.000 0.552 23 E N -0.100 120.099 120.200 -0.001 0.000 2.072 23 E HA 0.021 4.371 4.350 0.000 0.000 0.191 23 E C 2.619 179.208 176.600 -0.019 0.000 0.985 23 E CA 0.428 56.822 56.400 -0.011 0.000 0.801 23 E CB -0.168 29.531 29.700 -0.003 0.000 0.750 23 E HN 0.381 nan 8.360 nan 0.000 0.452 24 L N 0.636 121.857 121.223 -0.003 0.000 2.083 24 L HA -0.241 4.099 4.340 0.000 0.000 0.209 24 L C 2.640 179.502 176.870 -0.013 0.000 1.083 24 L CA 1.226 56.065 54.840 -0.002 0.000 0.752 24 L CB -0.442 41.629 42.059 0.021 0.000 0.899 24 L HN 0.229 nan 8.230 nan 0.000 0.433 25 Q N -0.272 119.523 119.800 -0.008 0.000 2.084 25 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 25 Q C 2.422 178.405 176.000 -0.028 0.000 0.978 25 Q CA 1.920 57.719 55.803 -0.008 0.000 0.844 25 Q CB 0.098 28.834 28.738 -0.003 0.000 0.898 25 Q HN 0.441 nan 8.270 nan 0.000 0.426 26 S N 0.475 116.152 115.700 -0.039 0.000 2.382 26 S HA -0.113 4.357 4.470 0.000 0.000 0.228 26 S C 1.823 176.362 174.600 -0.103 0.000 1.027 26 S CA 0.906 59.073 58.200 -0.056 0.000 0.991 26 S CB -0.145 63.025 63.200 -0.049 0.000 0.823 26 S HN 0.331 nan 8.310 nan 0.000 0.469 27 I N 2.061 122.547 120.570 -0.140 0.000 2.394 27 I HA -0.150 4.020 4.170 0.000 0.000 0.251 27 I C 2.444 178.327 176.117 -0.391 0.000 1.136 27 I CA 0.809 61.934 61.300 -0.293 0.000 1.425 27 I CB -0.334 37.489 38.000 -0.295 0.000 1.079 27 I HN 0.369 nan 8.210 nan 0.000 0.425 28 N N 1.249 119.857 118.700 -0.153 0.000 2.309 28 N HA -0.130 4.610 4.740 0.000 0.000 0.182 28 N C 1.935 177.451 175.510 0.008 0.000 1.018 28 N CA 1.267 54.319 53.050 0.003 0.000 0.876 28 N CB 0.035 38.573 38.487 0.084 0.000 0.972 28 N HN 0.373 nan 8.380 nan 0.000 0.434 29 G N 1.255 110.034 108.800 -0.035 0.000 2.422 29 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 29 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 29 G C 1.731 176.620 174.900 -0.018 0.000 1.146 29 G CA 0.591 45.682 45.100 -0.015 0.000 0.769 29 G HN 0.293 nan 8.290 nan 0.000 0.547 30 R N 0.073 120.522 120.500 -0.085 0.000 2.062 30 R HA -0.073 4.267 4.340 0.000 0.000 0.231 30 R C 2.193 178.510 176.300 0.027 0.000 1.136 30 R CA 1.273 57.329 56.100 -0.073 0.000 0.948 30 R CB -1.258 28.936 30.300 -0.177 0.000 0.845 30 R HN 0.356 nan 8.270 nan 0.000 0.430 31 Y N 1.105 121.411 120.300 0.010 0.000 2.207 31 Y HA -0.138 4.412 4.550 0.000 0.000 0.287 31 Y C 2.413 178.319 175.900 0.010 0.000 1.156 31 Y CA 1.530 59.636 58.100 0.009 0.000 1.182 31 Y CB -0.708 37.757 38.460 0.007 0.000 0.979 31 Y HN 0.285 nan 8.280 nan 0.000 0.521 32 Q N 0.658 120.560 119.800 0.170 0.000 2.187 32 Q HA -0.148 4.192 4.340 0.000 0.000 0.199 32 Q C 2.099 178.141 176.000 0.070 0.000 0.957 32 Q CA 1.061 56.923 55.803 0.099 0.000 0.857 32 Q CB -0.008 28.772 28.738 0.070 0.000 0.929 32 Q HN 0.336 nan 8.270 nan 0.000 0.453 33 R N 0.080 120.619 120.500 0.066 0.000 2.246 33 R HA 0.172 4.513 4.340 0.000 0.000 0.199 33 R C 1.870 178.208 176.300 0.064 0.000 0.984 33 R CA 1.076 57.207 56.100 0.051 0.000 1.015 33 R CB -0.533 29.790 30.300 0.039 0.000 0.930 33 R HN 0.210 nan 8.270 nan 0.000 0.475 34 A N -0.547 122.324 122.820 0.085 0.000 1.978 34 A HA -0.157 4.163 4.320 0.000 0.000 0.220 34 A C 2.036 179.658 177.584 0.063 0.000 1.170 34 A CA 2.059 54.148 52.037 0.086 0.000 0.636 34 A CB -0.950 18.124 19.000 0.124 0.000 0.810 34 A HN 0.410 nan 8.150 nan 0.000 0.448 35 T N 0.018 114.604 114.554 0.053 0.000 2.708 35 T HA -0.048 4.303 4.350 0.000 0.000 0.266 35 T C 2.210 176.929 174.700 0.033 0.000 1.037 35 T CA 1.688 63.810 62.100 0.037 0.000 1.146 35 T CB -0.378 68.507 68.868 0.029 0.000 0.865 35 T HN 0.621 nan 8.240 nan 0.000 0.435 36 A N 0.957 123.797 122.820 0.034 0.000 1.930 36 A HA -0.035 4.285 4.320 0.000 0.000 0.217 36 A C 2.600 180.205 177.584 0.035 0.000 1.175 36 A CA 1.768 53.822 52.037 0.028 0.000 0.627 36 A CB -0.759 18.256 19.000 0.025 0.000 0.815 36 A HN 0.433 nan 8.150 nan 0.000 0.443 37 S N 0.124 115.855 115.700 0.052 0.000 2.359 37 S HA -0.140 4.330 4.470 0.000 0.000 0.224 37 S C 1.814 176.443 174.600 0.048 0.000 1.035 37 S CA 1.625 59.866 58.200 0.069 0.000 1.018 37 S CB -0.480 62.773 63.200 0.087 0.000 0.876 37 S HN 0.520 nan 8.310 nan 0.000 0.448 38 L N 1.054 122.302 121.223 0.042 0.000 2.141 38 L HA -0.085 4.255 4.340 0.000 0.000 0.209 38 L C 2.699 179.583 176.870 0.023 0.000 1.094 38 L CA 1.206 56.065 54.840 0.033 0.000 0.763 38 L CB -0.476 41.603 42.059 0.033 0.000 0.908 38 L HN 0.417 nan 8.230 nan 0.000 0.437 39 E N 0.652 120.864 120.200 0.020 0.000 2.072 39 E HA -0.234 4.116 4.350 0.000 0.000 0.191 39 E C 2.234 178.835 176.600 0.002 0.000 0.985 39 E CA 1.203 57.611 56.400 0.012 0.000 0.801 39 E CB 0.032 29.738 29.700 0.011 0.000 0.750 39 E HN 0.431 nan 8.360 nan 0.000 0.452 40 A N 1.274 124.092 122.820 -0.004 0.000 1.902 40 A HA -0.090 4.230 4.320 0.000 0.000 0.217 40 A C 2.419 179.992 177.584 -0.019 0.000 1.181 40 A CA 1.801 53.819 52.037 -0.031 0.000 0.623 40 A CB -0.816 18.163 19.000 -0.033 0.000 0.818 40 A HN 0.427 nan 8.150 nan 0.000 0.443 41 A N -0.421 122.401 122.820 0.003 0.000 1.902 41 A HA -0.184 4.136 4.320 0.000 0.000 0.217 41 A C 2.270 179.859 177.584 0.010 0.000 1.181 41 A CA 1.780 53.821 52.037 0.007 0.000 0.623 41 A CB -0.490 18.522 19.000 0.020 0.000 0.818 41 A HN 0.550 nan 8.150 nan 0.000 0.443 42 R N -0.720 119.788 120.500 0.013 0.000 2.075 42 R HA -0.098 4.242 4.340 0.000 0.000 0.232 42 R C 2.550 178.858 176.300 0.015 0.000 1.126 42 R CA 1.653 57.763 56.100 0.016 0.000 0.963 42 R CB -0.308 30.002 30.300 0.017 0.000 0.858 42 R HN 0.521 nan 8.270 nan 0.000 0.435 43 S N 0.371 116.077 115.700 0.010 0.000 2.355 43 S HA -0.062 4.408 4.470 0.000 0.000 0.222 43 S C 1.991 176.603 174.600 0.019 0.000 1.031 43 S CA 1.012 59.220 58.200 0.014 0.000 0.993 43 S CB -0.189 63.015 63.200 0.007 0.000 0.859 43 S HN 0.343 nan 8.310 nan 0.000 0.453 44 L N 0.834 122.061 121.223 0.007 0.000 2.083 44 L HA -0.099 4.241 4.340 0.000 0.000 0.209 44 L C 2.753 179.639 176.870 0.027 0.000 1.083 44 L CA 1.532 56.386 54.840 0.022 0.000 0.752 44 L CB -1.025 41.040 42.059 0.009 0.000 0.899 44 L HN 0.350 nan 8.230 nan 0.000 0.433 45 T N -0.782 113.782 114.554 0.016 0.000 2.737 45 T HA -0.147 4.203 4.350 0.000 0.000 0.265 45 T C 2.122 176.837 174.700 0.024 0.000 1.038 45 T CA 1.619 63.728 62.100 0.016 0.000 1.144 45 T CB -0.199 68.678 68.868 0.014 0.000 0.866 45 T HN 0.539 nan 8.240 nan 0.000 0.434 46 S N 2.159 117.874 115.700 0.025 0.000 2.419 46 S HA -0.051 4.419 4.470 0.000 0.000 0.233 46 S C 1.616 176.235 174.600 0.033 0.000 1.016 46 S CA 0.755 58.971 58.200 0.027 0.000 0.974 46 S CB -0.327 62.888 63.200 0.025 0.000 0.786 46 S HN 0.376 nan 8.310 nan 0.000 0.492 47 N N 1.469 120.193 118.700 0.040 0.000 2.268 47 N HA 0.386 5.126 4.740 0.000 0.000 0.204 47 N C 1.505 177.050 175.510 0.058 0.000 1.124 47 N CA 0.659 53.740 53.050 0.051 0.000 0.838 47 N CB 0.118 38.644 38.487 0.065 0.000 0.994 47 N HN 0.545 nan 8.380 nan 0.000 0.489 48 A N 1.583 124.432 122.820 0.047 0.000 1.892 48 A HA -0.190 4.130 4.320 0.000 0.000 0.218 48 A C 2.008 179.621 177.584 0.049 0.000 1.188 48 A CA 1.349 53.416 52.037 0.049 0.000 0.631 48 A CB -0.153 18.867 19.000 0.034 0.000 0.822 48 A HN 0.112 nan 8.150 nan 0.000 0.447 49 E N -0.456 119.767 120.200 0.037 0.000 2.072 49 E HA -0.192 4.158 4.350 0.000 0.000 0.191 49 E C 2.112 178.732 176.600 0.033 0.000 0.985 49 E CA 1.327 57.744 56.400 0.028 0.000 0.801 49 E CB -0.527 29.186 29.700 0.022 0.000 0.750 49 E HN 0.758 nan 8.360 nan 0.000 0.452 50 R N 0.857 121.385 120.500 0.046 0.000 2.073 50 R HA -0.083 4.257 4.340 0.000 0.000 0.234 50 R C 2.473 178.829 176.300 0.092 0.000 1.134 50 R CA 1.073 57.209 56.100 0.059 0.000 0.952 50 R CB -0.324 30.015 30.300 0.065 0.000 0.850 50 R HN 0.147 nan 8.270 nan 0.000 0.433 51 L N 0.460 121.755 121.223 0.121 0.000 2.046 51 L HA -0.164 4.176 4.340 0.000 0.000 0.208 51 L C 2.523 179.467 176.870 0.124 0.000 1.077 51 L CA 1.219 56.176 54.840 0.196 0.000 0.747 51 L CB -0.338 41.826 42.059 0.175 0.000 0.896 51 L HN 0.246 nan 8.230 nan 0.000 0.432 52 I N -0.966 119.640 120.570 0.059 0.000 2.226 52 I HA -0.267 3.904 4.170 0.000 0.000 0.245 52 I C 2.638 178.718 176.117 -0.063 0.000 1.100 52 I CA 1.071 62.376 61.300 0.008 0.000 1.374 52 I CB -0.215 37.792 38.000 0.013 0.000 1.057 52 I HN 0.140 nan 8.210 nan 0.000 0.413 53 S N 0.582 116.254 115.700 -0.047 0.000 2.356 53 S HA -0.131 4.339 4.470 0.000 0.000 0.223 53 S C 2.119 176.602 174.600 -0.195 0.000 1.032 53 S CA 1.489 59.639 58.200 -0.084 0.000 1.005 53 S CB -0.710 62.468 63.200 -0.036 0.000 0.867 53 S HN 0.640 nan 8.310 nan 0.000 0.449 54 G N 0.934 109.599 108.800 -0.224 0.000 2.408 54 G HA2 -0.014 3.946 3.960 0.000 0.000 0.217 54 G HA3 -0.014 3.946 3.960 0.000 0.000 0.217 54 G C 1.496 175.625 174.900 -1.286 0.000 1.150 54 G CA 0.896 45.643 45.100 -0.587 0.000 0.776 54 G HN 0.566 nan 8.290 nan 0.000 0.542 55 A N 1.080 123.412 122.820 -0.813 0.000 1.897 55 A HA 0.401 4.721 4.320 0.000 0.000 0.215 55 A C 2.796 180.089 177.584 -0.485 0.000 1.181 55 A CA 1.920 53.607 52.037 -0.583 0.000 0.620 55 A CB -0.703 18.253 19.000 -0.073 0.000 0.821 55 A HN 0.677 nan 8.150 nan 0.000 0.443 56 A N -0.419 122.144 122.820 -0.427 0.000 1.877 56 A HA -0.234 4.086 4.320 0.000 0.000 0.216 56 A C 2.117 179.208 177.584 -0.823 0.000 1.186 56 A CA 1.734 53.422 52.037 -0.582 0.000 0.620 56 A CB -0.622 18.180 19.000 -0.330 0.000 0.822 56 A HN 0.639 nan 8.150 nan 0.000 0.443 57 Q N 0.081 119.591 119.800 -0.484 0.000 2.167 57 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 57 Q C 2.421 178.227 176.000 -0.324 0.000 0.970 57 Q CA 1.715 57.334 55.803 -0.307 0.000 0.855 57 Q CB -0.263 28.376 28.738 -0.165 0.000 0.911 57 Q HN 0.876 nan 8.270 nan 0.000 0.438 58 S N -0.163 115.290 115.700 -0.411 0.000 2.382 58 S HA -0.110 4.360 4.470 0.000 0.000 0.228 58 S C 2.060 176.544 174.600 -0.194 0.000 1.027 58 S CA 1.092 59.148 58.200 -0.241 0.000 0.991 58 S CB -0.545 62.558 63.200 -0.162 0.000 0.823 58 S HN 0.134 nan 8.310 nan 0.000 0.469 59 V N 0.956 120.681 119.914 -0.316 0.000 2.307 59 V HA -0.138 3.982 4.120 0.000 0.000 0.245 59 V C 2.390 178.387 176.094 -0.163 0.000 1.045 59 V CA 1.754 63.926 62.300 -0.212 0.000 1.024 59 V CB -1.130 30.421 31.823 -0.454 0.000 0.651 59 V HN 0.482 nan 8.190 nan 0.000 0.449 60 Y N 0.872 121.079 120.300 -0.156 0.000 2.274 60 Y HA -0.149 4.402 4.550 0.000 0.000 0.290 60 Y C 2.796 178.600 175.900 -0.160 0.000 1.145 60 Y CA 1.053 59.040 58.100 -0.189 0.000 1.203 60 Y CB -1.290 37.061 38.460 -0.182 0.000 0.984 60 Y HN 0.209 nan 8.280 nan 0.000 0.533 61 S N -0.321 115.374 115.700 -0.009 0.000 2.387 61 S HA -0.150 4.321 4.470 0.000 0.000 0.226 61 S C 1.978 176.508 174.600 -0.116 0.000 1.026 61 S CA 1.303 59.471 58.200 -0.053 0.000 0.972 61 S CB -0.114 63.052 63.200 -0.058 0.000 0.814 61 S HN 0.450 nan 8.310 nan 0.000 0.477 62 K N 0.244 120.530 120.400 -0.189 0.000 2.186 62 K HA 0.079 4.399 4.320 0.000 0.000 0.202 62 K C -0.543 175.671 176.600 -0.644 0.000 1.052 62 K CA 0.748 56.780 56.287 -0.426 0.000 0.965 62 K CB 0.129 32.293 32.500 -0.560 0.000 0.746 62 K HN 0.285 nan 8.250 nan 0.000 0.457 63 F N 1.347 121.197 119.950 -0.166 0.000 2.523 63 F HA 0.310 4.837 4.527 0.000 0.000 0.322 63 F C -1.953 173.513 175.800 -0.556 0.000 1.361 63 F CA -2.154 55.586 58.000 -0.433 0.000 1.151 63 F CB 1.616 40.173 39.000 -0.738 0.000 1.391 63 F HN -0.024 nan 8.300 nan 0.000 0.566 64 P HA -0.241 nan 4.420 nan 0.000 0.225 64 P C 1.404 178.627 177.300 -0.128 0.000 1.148 64 P CA 1.467 64.502 63.100 -0.109 0.000 0.779 64 P CB -0.213 31.461 31.700 -0.043 0.000 0.780 65 Y N 0.840 121.121 120.300 -0.031 0.000 2.333 65 Y HA -0.144 4.406 4.550 0.000 0.000 0.290 65 Y C 2.249 177.938 175.900 -0.352 0.000 1.144 65 Y CA 1.536 59.566 58.100 -0.116 0.000 1.228 65 Y CB -2.450 36.012 38.460 0.003 0.000 0.985 65 Y HN -0.018 nan 8.280 nan 0.000 0.542 66 T N -2.100 112.081 114.554 -0.620 0.000 2.737 66 T HA -0.178 4.172 4.350 0.000 0.000 0.265 66 T C 1.729 176.152 174.700 -0.462 0.000 1.038 66 T CA 1.814 63.558 62.100 -0.593 0.000 1.144 66 T CB -1.324 67.172 68.868 -0.619 0.000 0.866 66 T HN 0.570 nan 8.240 nan 0.000 0.434 67 T N -0.363 113.970 114.554 -0.367 0.000 3.035 67 T HA -0.000 4.350 4.350 0.000 0.000 0.268 67 T C 1.811 176.356 174.700 -0.258 0.000 1.109 67 T CA 0.775 62.672 62.100 -0.339 0.000 1.119 67 T CB -0.228 68.417 68.868 -0.373 0.000 0.900 67 T HN 0.576 nan 8.240 nan 0.000 0.503 68 Q N 1.120 120.770 119.800 -0.249 0.000 1.669 68 Q HA 0.116 4.456 4.340 0.000 0.000 0.410 68 Q C 0.560 176.432 176.000 -0.214 0.000 0.936 68 Q CA 0.055 55.753 55.803 -0.176 0.000 0.895 68 Q CB -0.118 28.561 28.738 -0.099 0.000 0.941 68 Q HN 0.461 nan 8.270 nan 0.000 0.409 69 M N 2.124 121.569 119.600 -0.258 0.000 2.209 69 M HA -0.175 4.305 4.480 0.000 0.000 0.361 69 M C 0.233 176.414 176.300 -0.199 0.000 1.211 69 M CA 0.923 56.089 55.300 -0.224 0.000 0.899 69 M CB 0.113 32.562 32.600 -0.252 0.000 1.817 69 M HN 0.352 nan 8.290 nan 0.000 0.476 70 Q N 1.131 120.945 119.800 0.022 0.000 2.738 70 Q HA 0.866 5.206 4.340 0.000 0.000 0.197 70 Q C 0.529 176.671 176.000 0.236 0.000 1.012 70 Q CA -0.514 55.357 55.803 0.113 0.000 0.968 70 Q CB 1.382 30.148 28.738 0.047 0.000 1.590 70 Q HN 0.916 nan 8.270 nan 0.000 0.490 71 G N -0.002 108.892 108.800 0.156 0.000 2.337 71 G HA2 -0.130 3.830 3.960 0.000 0.000 0.197 71 G HA3 -0.130 3.830 3.960 0.000 0.000 0.197 71 G C -2.433 172.536 174.900 0.116 0.000 1.238 71 G CA -0.187 44.994 45.100 0.135 0.000 1.119 71 G HN 0.478 nan 8.290 nan 0.000 0.514 72 P HA 0.118 nan 4.420 nan 0.000 0.229 72 P C 0.830 178.180 177.300 0.083 0.000 1.160 72 P CA 1.128 64.278 63.100 0.082 0.000 0.855 72 P CB -0.046 31.702 31.700 0.080 0.000 0.898 73 N N -0.885 117.853 118.700 0.063 0.000 2.416 73 N HA 0.036 4.776 4.740 0.000 0.000 0.215 73 N C -0.487 174.950 175.510 -0.121 0.000 1.208 73 N CA 0.055 53.103 53.050 -0.004 0.000 0.834 73 N CB -0.746 37.705 38.487 -0.060 0.000 1.072 73 N HN 0.161 nan 8.380 nan 0.000 0.472 74 Y N -1.196 119.138 120.300 0.058 0.000 2.609 74 Y HA 0.596 5.146 4.550 0.000 0.000 0.342 74 Y C 0.500 176.330 175.900 -0.118 0.000 1.058 74 Y CA -1.939 56.145 58.100 -0.027 0.000 1.055 74 Y CB 1.443 39.908 38.460 0.008 0.000 1.292 74 Y HN -0.041 nan 8.280 nan 0.000 0.476 75 A N 0.547 123.403 122.820 0.060 0.000 2.235 75 A HA 0.272 4.593 4.320 0.000 0.000 0.208 75 A C 1.793 179.233 177.584 -0.239 0.000 1.172 75 A CA 1.089 53.011 52.037 -0.191 0.000 0.786 75 A CB -0.939 17.867 19.000 -0.323 0.000 0.804 75 A HN 0.773 nan 8.150 nan 0.000 0.479 76 A N 0.629 123.382 122.820 -0.112 0.000 1.930 76 A HA 0.067 4.387 4.320 0.000 0.000 0.217 76 A C 0.991 178.517 177.584 -0.096 0.000 1.175 76 A CA 1.304 53.268 52.037 -0.122 0.000 0.627 76 A CB -0.379 18.583 19.000 -0.063 0.000 0.815 76 A HN 0.723 nan 8.150 nan 0.000 0.443 77 D N -3.548 116.821 120.400 -0.052 0.000 2.384 77 D HA 0.628 5.268 4.640 0.000 0.000 0.250 77 D C 0.877 177.139 176.300 -0.063 0.000 1.029 77 D CA -0.106 53.867 54.000 -0.045 0.000 0.990 77 D CB 1.378 42.176 40.800 -0.003 0.000 1.175 77 D HN 0.010 nan 8.370 nan 0.000 0.532 78 A N 0.353 123.143 122.820 -0.050 0.000 1.877 78 A HA -0.158 4.162 4.320 0.000 0.000 0.216 78 A C 2.148 179.712 177.584 -0.033 0.000 1.186 78 A CA 2.201 54.209 52.037 -0.048 0.000 0.620 78 A CB -1.363 17.616 19.000 -0.035 0.000 0.822 78 A HN 0.670 nan 8.150 nan 0.000 0.443 79 T N -1.122 113.422 114.554 -0.017 0.000 2.857 79 T HA 0.054 4.404 4.350 0.000 0.000 0.266 79 T C 1.830 176.526 174.700 -0.007 0.000 1.048 79 T CA 1.818 63.913 62.100 -0.008 0.000 1.139 79 T CB -0.572 68.298 68.868 0.004 0.000 0.874 79 T HN 0.491 nan 8.240 nan 0.000 0.455 80 G N 1.165 109.963 108.800 -0.004 0.000 2.433 80 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 80 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 80 G C 1.735 176.630 174.900 -0.009 0.000 1.186 80 G CA 0.757 45.859 45.100 0.004 0.000 0.779 80 G HN 0.472 nan 8.290 nan 0.000 0.543 81 K N 0.511 120.885 120.400 -0.043 0.000 2.097 81 K HA 0.068 4.389 4.320 0.000 0.000 0.205 81 K C 2.941 179.551 176.600 0.017 0.000 1.050 81 K CA 0.837 57.114 56.287 -0.017 0.000 0.938 81 K CB -0.174 32.248 32.500 -0.130 0.000 0.718 81 K HN 0.278 nan 8.250 nan 0.000 0.442 82 A N 1.909 124.721 122.820 -0.013 0.000 1.877 82 A HA -0.190 4.130 4.320 0.000 0.000 0.216 82 A C 1.894 179.460 177.584 -0.030 0.000 1.186 82 A CA 1.483 53.509 52.037 -0.019 0.000 0.620 82 A CB -0.278 18.708 19.000 -0.023 0.000 0.822 82 A HN 0.171 nan 8.150 nan 0.000 0.443 83 K N -0.968 119.418 120.400 -0.024 0.000 2.147 83 K HA -0.156 4.164 4.320 0.000 0.000 0.205 83 K C 2.144 178.736 176.600 -0.015 0.000 1.049 83 K CA 1.200 57.466 56.287 -0.034 0.000 0.936 83 K CB -0.529 31.963 32.500 -0.013 0.000 0.722 83 K HN 0.601 nan 8.250 nan 0.000 0.446 84 C N 0.788 120.099 119.300 0.019 0.000 2.436 84 C HA -0.090 4.370 4.460 0.000 0.000 0.277 84 C C 2.878 177.868 174.990 0.000 0.000 1.241 84 C CA 1.339 60.374 59.018 0.028 0.000 1.721 84 C CB -0.839 26.915 27.740 0.023 0.000 2.043 84 C HN 0.548 nan 8.230 nan 0.000 0.472 85 A N 0.378 123.190 122.820 -0.015 0.000 1.933 85 A HA -0.196 4.124 4.320 0.000 0.000 0.218 85 A C 2.399 179.936 177.584 -0.080 0.000 1.175 85 A CA 1.797 53.810 52.037 -0.040 0.000 0.628 85 A CB -0.806 18.180 19.000 -0.025 0.000 0.814 85 A HN 0.757 nan 8.150 nan 0.000 0.444 86 R N -0.276 120.139 120.500 -0.141 0.000 2.081 86 R HA -0.171 4.169 4.340 0.000 0.000 0.235 86 R C 1.259 177.244 176.300 -0.525 0.000 1.131 86 R CA 1.925 57.821 56.100 -0.339 0.000 0.960 86 R CB -0.417 29.654 30.300 -0.382 0.000 0.856 86 R HN 0.430 nan 8.270 nan 0.000 0.436 87 D N 0.674 120.930 120.400 -0.239 0.000 2.117 87 D HA -0.136 4.504 4.640 0.000 0.000 0.197 87 D C 1.991 178.447 176.300 0.260 0.000 0.987 87 D CA 1.236 55.241 54.000 0.009 0.000 0.829 87 D CB -0.217 40.796 40.800 0.355 0.000 0.961 87 D HN 0.323 nan 8.370 nan 0.000 0.460 88 I N 0.981 121.676 120.570 0.209 0.000 2.208 88 I HA -0.191 3.979 4.170 0.000 0.000 0.245 88 I C 2.506 178.743 176.117 0.200 0.000 1.097 88 I CA 1.397 62.828 61.300 0.219 0.000 1.363 88 I CB -0.481 37.560 38.000 0.068 0.000 1.051 88 I HN 0.033 nan 8.210 nan 0.000 0.413 89 G N -0.008 108.840 108.800 0.081 0.000 2.432 89 G HA2 -0.255 3.706 3.960 0.000 0.000 0.219 89 G HA3 -0.255 3.706 3.960 0.000 0.000 0.219 89 G C 1.430 176.447 174.900 0.195 0.000 1.135 89 G CA 0.555 45.703 45.100 0.082 0.000 0.767 89 G HN 0.239 nan 8.290 nan 0.000 0.550 90 Y N -0.235 120.117 120.300 0.088 0.000 2.200 90 Y HA -0.018 4.532 4.550 0.000 0.000 0.290 90 Y C 2.562 178.458 175.900 -0.007 0.000 1.137 90 Y CA 0.071 58.177 58.100 0.010 0.000 1.163 90 Y CB -1.139 37.307 38.460 -0.023 0.000 0.988 90 Y HN 0.266 nan 8.280 nan 0.000 0.518 91 Y N -0.863 119.551 120.300 0.191 0.000 2.181 91 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 91 Y C 2.455 178.402 175.900 0.079 0.000 1.146 91 Y CA 1.350 59.525 58.100 0.124 0.000 1.164 91 Y CB -0.697 37.846 38.460 0.137 0.000 0.982 91 Y HN 0.094 nan 8.280 nan 0.000 0.515 92 L N 0.285 121.650 121.223 0.237 0.000 2.056 92 L HA -0.139 4.201 4.340 0.000 0.000 0.207 92 L C 2.467 179.330 176.870 -0.011 0.000 1.078 92 L CA 1.685 56.599 54.840 0.122 0.000 0.749 92 L CB -0.608 41.517 42.059 0.109 0.000 0.901 92 L HN 0.061 nan 8.230 nan 0.000 0.433 93 R N -1.331 119.122 120.500 -0.078 0.000 2.096 93 R HA -0.145 4.195 4.340 0.000 0.000 0.235 93 R C 2.090 178.027 176.300 -0.606 0.000 1.127 93 R CA 1.618 57.509 56.100 -0.348 0.000 0.968 93 R CB -0.089 30.028 30.300 -0.305 0.000 0.861 93 R HN 0.291 nan 8.270 nan 0.000 0.440 94 M N -0.102 119.327 119.600 -0.285 0.000 2.175 94 M HA -0.109 4.371 4.480 0.000 0.000 0.264 94 M C 2.258 178.503 176.300 -0.092 0.000 1.063 94 M CA 1.137 56.360 55.300 -0.128 0.000 1.119 94 M CB -0.670 31.927 32.600 -0.005 0.000 1.377 94 M HN 0.058 nan 8.290 nan 0.000 0.415 95 V N 0.917 120.803 119.914 -0.047 0.000 2.332 95 V HA -0.280 3.840 4.120 0.000 0.000 0.248 95 V C 2.725 178.760 176.094 -0.098 0.000 1.055 95 V CA 2.422 64.711 62.300 -0.019 0.000 1.038 95 V CB -1.632 30.243 31.823 0.086 0.000 0.651 95 V HN 0.632 nan 8.190 nan 0.000 0.450 96 T N -2.456 112.026 114.554 -0.120 0.000 2.867 96 T HA -0.211 4.139 4.350 0.000 0.000 0.268 96 T C 1.838 176.527 174.700 -0.018 0.000 1.057 96 T CA 1.457 63.505 62.100 -0.087 0.000 1.136 96 T CB -0.494 68.317 68.868 -0.094 0.000 0.874 96 T HN 0.402 nan 8.240 nan 0.000 0.466 97 Y N 1.183 121.444 120.300 -0.064 0.000 2.200 97 Y HA 0.059 4.609 4.550 0.000 0.000 0.290 97 Y C 3.206 178.998 175.900 -0.179 0.000 1.137 97 Y CA -0.732 57.324 58.100 -0.073 0.000 1.163 97 Y CB -1.405 37.049 38.460 -0.010 0.000 0.988 97 Y HN 0.334 nan 8.280 nan 0.000 0.518 98 C N -0.214 118.991 119.300 -0.158 0.000 2.413 98 C HA -0.173 4.287 4.460 0.000 0.000 0.277 98 C C 2.893 177.515 174.990 -0.613 0.000 1.265 98 C CA 0.747 59.434 59.018 -0.551 0.000 1.752 98 C CB -1.500 25.598 27.740 -1.070 0.000 1.998 98 C HN 0.485 nan 8.230 nan 0.000 0.489 99 L N -0.129 120.859 121.223 -0.392 0.000 2.056 99 L HA -0.094 4.246 4.340 0.000 0.000 0.207 99 L C 2.594 179.444 176.870 -0.033 0.000 1.078 99 L CA 1.071 55.831 54.840 -0.135 0.000 0.749 99 L CB -0.519 41.527 42.059 -0.022 0.000 0.901 99 L HN 0.176 nan 8.230 nan 0.000 0.433 100 V N -0.302 119.602 119.914 -0.016 0.000 2.427 100 V HA -0.190 3.930 4.120 0.000 0.000 0.248 100 V C 2.217 178.316 176.094 0.008 0.000 1.051 100 V CA 1.748 64.062 62.300 0.023 0.000 1.048 100 V CB 0.104 31.965 31.823 0.064 0.000 0.666 100 V HN 0.469 nan 8.190 nan 0.000 0.456 101 V N -1.997 117.901 119.914 -0.028 0.000 3.608 101 V HA 0.509 4.629 4.120 0.000 0.000 0.269 101 V C 1.491 177.568 176.094 -0.028 0.000 1.245 101 V CA 0.852 63.132 62.300 -0.033 0.000 1.138 101 V CB -0.336 31.450 31.823 -0.062 0.000 0.841 101 V HN 0.723 nan 8.190 nan 0.000 0.451 102 G N -0.482 108.306 108.800 -0.020 0.000 2.137 102 G HA2 0.180 4.140 3.960 0.000 0.000 0.237 102 G HA3 0.180 4.140 3.960 0.000 0.000 0.237 102 G C 0.155 175.095 174.900 0.067 0.000 1.002 102 G CA 0.175 45.300 45.100 0.043 0.000 0.702 102 G HN 1.935 nan 8.290 nan 0.000 0.515 103 A N -1.908 120.906 122.820 -0.009 0.000 2.564 103 A HA 0.908 5.228 4.320 0.000 0.000 0.291 103 A C 0.990 178.511 177.584 -0.106 0.000 1.102 103 A CA 0.792 52.839 52.037 0.016 0.000 0.660 103 A CB -0.064 18.912 19.000 -0.040 0.000 1.283 103 A HN 1.537 nan 8.150 nan 0.000 0.430 104 T N -1.955 112.541 114.554 -0.097 0.000 3.148 104 T HA 0.209 4.560 4.350 0.000 0.000 0.253 104 T C 1.759 176.366 174.700 -0.156 0.000 1.134 104 T CA 1.586 63.555 62.100 -0.218 0.000 1.051 104 T CB -0.472 68.045 68.868 -0.585 0.000 0.959 104 T HN 1.561 nan 8.240 nan 0.000 0.525 105 G N 3.104 111.817 108.800 -0.145 0.000 2.649 105 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 105 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 105 G C -0.519 174.231 174.900 -0.250 0.000 1.189 105 G CA 1.189 46.192 45.100 -0.162 0.000 0.777 105 G HN 0.487 nan 8.290 nan 0.000 0.602 106 P HA -0.125 nan 4.420 nan 0.000 0.215 106 P C 2.078 179.218 177.300 -0.267 0.000 1.157 106 P CA 1.422 64.276 63.100 -0.411 0.000 0.868 106 P CB -0.188 31.467 31.700 -0.076 0.000 0.788 107 M N -0.728 118.821 119.600 -0.084 0.000 2.175 107 M HA -0.148 4.332 4.480 0.000 0.000 0.264 107 M C 1.217 177.517 176.300 -0.001 0.000 1.063 107 M CA 1.848 57.149 55.300 0.002 0.000 1.119 107 M CB -0.437 32.216 32.600 0.089 0.000 1.377 107 M HN -0.166 nan 8.290 nan 0.000 0.415 108 D N 0.187 120.586 120.400 -0.002 0.000 2.097 108 D HA -0.202 4.438 4.640 0.000 0.000 0.195 108 D C 1.767 178.031 176.300 -0.060 0.000 0.989 108 D CA 1.506 55.518 54.000 0.020 0.000 0.827 108 D CB -0.264 40.549 40.800 0.023 0.000 0.966 108 D HN 0.547 nan 8.370 nan 0.000 0.456 109 E N -0.797 119.296 120.200 -0.178 0.000 2.046 109 E HA -0.132 4.218 4.350 0.000 0.000 0.190 109 E C 1.720 178.272 176.600 -0.081 0.000 0.982 109 E CA 0.647 56.925 56.400 -0.203 0.000 0.800 109 E CB 0.115 29.560 29.700 -0.425 0.000 0.756 109 E HN 0.248 nan 8.360 nan 0.000 0.449 110 Y N -0.569 119.702 120.300 -0.048 0.000 2.490 110 Y HA 0.123 4.673 4.550 0.000 0.000 0.285 110 Y C 1.800 177.631 175.900 -0.115 0.000 1.117 110 Y CA 0.339 58.391 58.100 -0.079 0.000 1.262 110 Y CB 0.020 38.438 38.460 -0.069 0.000 1.043 110 Y HN 0.103 nan 8.280 nan 0.000 0.553 111 L N -1.919 119.313 121.223 0.014 0.000 2.713 111 L HA 0.219 4.559 4.340 0.000 0.000 0.223 111 L C 1.656 178.477 176.870 -0.081 0.000 1.040 111 L CA 0.452 55.236 54.840 -0.093 0.000 0.894 111 L CB -0.040 41.880 42.059 -0.230 0.000 1.361 111 L HN -0.089 nan 8.230 nan 0.000 0.490 112 I N 1.298 121.842 120.570 -0.043 0.000 2.439 112 I HA -0.032 4.138 4.170 0.000 0.000 0.251 112 I C 1.250 177.361 176.117 -0.010 0.000 1.139 112 I CA 0.456 61.744 61.300 -0.020 0.000 1.438 112 I CB -0.239 37.770 38.000 0.015 0.000 1.085 112 I HN 0.224 nan 8.210 nan 0.000 0.427 113 A N 1.047 123.864 122.820 -0.006 0.000 2.451 113 A HA 0.421 4.742 4.320 0.000 0.000 0.266 113 A C 1.294 178.880 177.584 0.003 0.000 1.119 113 A CA 0.601 52.638 52.037 -0.001 0.000 0.786 113 A CB -0.430 18.569 19.000 -0.002 0.000 1.061 113 A HN 0.691 nan 8.150 nan 0.000 0.503 114 G N 1.395 110.199 108.800 0.006 0.000 2.176 114 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 114 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 114 G C 0.794 175.706 174.900 0.019 0.000 0.979 114 G CA 0.632 45.741 45.100 0.016 0.000 0.641 114 G HN 1.407 nan 8.290 nan 0.000 0.530 115 L N 2.075 123.301 121.223 0.005 0.000 2.017 115 L HA 0.054 4.394 4.340 0.000 0.000 0.208 115 L C 2.942 179.821 176.870 0.014 0.000 1.073 115 L CA 3.384 58.225 54.840 0.002 0.000 0.745 115 L CB -0.620 41.430 42.059 -0.015 0.000 0.894 115 L HN 0.695 nan 8.230 nan 0.000 0.432 116 S N -1.377 114.328 115.700 0.008 0.000 2.402 116 S HA -0.166 4.304 4.470 0.000 0.000 0.229 116 S C 1.762 176.371 174.600 0.016 0.000 1.021 116 S CA 1.042 59.246 58.200 0.007 0.000 0.974 116 S CB -0.633 62.566 63.200 -0.003 0.000 0.800 116 S HN 0.560 nan 8.310 nan 0.000 0.484 117 E N 1.271 121.484 120.200 0.022 0.000 2.077 117 E HA -0.002 4.348 4.350 0.000 0.000 0.193 117 E C 1.839 178.476 176.600 0.063 0.000 0.989 117 E CA 1.136 57.552 56.400 0.026 0.000 0.800 117 E CB -0.398 29.319 29.700 0.027 0.000 0.746 117 E HN 0.432 nan 8.360 nan 0.000 0.452 118 I N 1.248 121.884 120.570 0.111 0.000 2.252 118 I HA -0.216 3.954 4.170 0.000 0.000 0.245 118 I C 1.674 177.942 176.117 0.251 0.000 1.102 118 I CA 1.099 62.544 61.300 0.241 0.000 1.385 118 I CB -0.373 37.741 38.000 0.190 0.000 1.064 118 I HN 0.070 nan 8.210 nan 0.000 0.414 119 N N 0.150 118.925 118.700 0.125 0.000 2.188 119 N HA -0.184 4.556 4.740 0.000 0.000 0.184 119 N C 2.007 177.550 175.510 0.055 0.000 1.018 119 N CA 0.997 54.105 53.050 0.095 0.000 0.858 119 N CB -0.330 38.177 38.487 0.034 0.000 0.989 119 N HN 0.348 nan 8.380 nan 0.000 0.426 120 R N 0.487 121.001 120.500 0.024 0.000 2.062 120 R HA 0.087 4.427 4.340 0.000 0.000 0.229 120 R C 2.056 178.329 176.300 -0.045 0.000 1.128 120 R CA 1.407 57.496 56.100 -0.018 0.000 0.960 120 R CB -0.130 30.154 30.300 -0.026 0.000 0.855 120 R HN 0.007 nan 8.270 nan 0.000 0.432 121 S N 0.079 115.736 115.700 -0.072 0.000 2.368 121 S HA -0.088 4.383 4.470 0.000 0.000 0.225 121 S C 1.176 175.550 174.600 -0.378 0.000 1.030 121 S CA 1.246 59.290 58.200 -0.260 0.000 0.999 121 S CB -0.162 62.795 63.200 -0.405 0.000 0.844 121 S HN 0.311 nan 8.310 nan 0.000 0.459 122 F N 1.280 121.236 119.950 0.009 0.000 2.692 122 F HA 0.249 4.776 4.527 0.000 0.000 0.303 122 F C 0.653 176.458 175.800 0.008 0.000 1.114 122 F CA -0.245 57.768 58.000 0.021 0.000 1.361 122 F CB -0.686 38.344 39.000 0.051 0.000 1.063 122 F HN 0.065 nan 8.300 nan 0.000 0.550 123 E N 1.153 121.396 120.200 0.071 0.000 2.228 123 E HA -0.228 4.122 4.350 0.000 0.000 0.213 123 E C -0.692 175.887 176.600 -0.036 0.000 1.282 123 E CA 0.039 56.435 56.400 -0.006 0.000 0.707 123 E CB -1.575 28.110 29.700 -0.026 0.000 1.150 123 E HN 0.402 nan 8.360 nan 0.000 0.362 124 L N 0.647 121.863 121.223 -0.012 0.000 2.275 124 L HA 0.316 4.656 4.340 0.000 0.000 0.288 124 L C 0.723 177.313 176.870 -0.466 0.000 1.046 124 L CA -0.557 54.222 54.840 -0.101 0.000 0.805 124 L CB 1.695 43.916 42.059 0.271 0.000 1.193 124 L HN 0.020 nan 8.230 nan 0.000 0.426 125 S N 3.612 118.491 115.700 -1.368 0.000 2.499 125 S HA 0.267 4.737 4.470 0.000 0.000 0.275 125 S C -1.607 172.635 174.600 -0.597 0.000 1.257 125 S CA -1.231 56.291 58.200 -1.129 0.000 1.050 125 S CB 1.107 63.255 63.200 -1.752 0.000 0.937 125 S HN 0.375 nan 8.310 nan 0.000 0.490 126 P HA -0.020 nan 4.420 nan 0.000 0.222 126 P C 1.228 178.516 177.300 -0.021 0.000 1.147 126 P CA 0.786 63.885 63.100 -0.001 0.000 0.790 126 P CB 0.095 31.785 31.700 -0.015 0.000 0.780 127 S N -1.709 113.891 115.700 -0.167 0.000 2.419 127 S HA -0.145 4.325 4.470 0.000 0.000 0.233 127 S C 1.428 175.983 174.600 -0.074 0.000 1.016 127 S CA 0.838 59.002 58.200 -0.059 0.000 0.974 127 S CB -0.831 62.372 63.200 0.005 0.000 0.786 127 S HN 0.241 nan 8.310 nan 0.000 0.492 128 W N 1.035 122.047 121.300 -0.481 0.000 2.379 128 W HA 0.014 4.674 4.660 0.000 0.000 0.307 128 W C 1.942 178.191 176.519 -0.450 0.000 1.200 128 W CA 0.164 57.090 57.345 -0.699 0.000 1.297 128 W CB -1.611 27.345 29.460 -0.840 0.000 1.140 128 W HN 0.396 nan 8.180 nan 0.000 0.507 129 Y N -0.101 120.218 120.300 0.032 0.000 2.293 129 Y HA -0.110 4.440 4.550 0.000 0.000 0.291 129 Y C 2.442 178.260 175.900 -0.138 0.000 1.137 129 Y CA 1.047 59.062 58.100 -0.143 0.000 1.202 129 Y CB -1.146 37.141 38.460 -0.288 0.000 0.990 129 Y HN -0.147 nan 8.280 nan 0.000 0.537 130 I N -0.187 120.435 120.570 0.088 0.000 2.315 130 I HA -0.250 3.920 4.170 0.000 0.000 0.248 130 I C 2.448 178.627 176.117 0.103 0.000 1.117 130 I CA 1.583 62.932 61.300 0.080 0.000 1.404 130 I CB -0.174 37.882 38.000 0.094 0.000 1.071 130 I HN 0.158 nan 8.210 nan 0.000 0.419 131 E N 1.619 121.912 120.200 0.156 0.000 2.072 131 E HA -0.197 4.153 4.350 0.000 0.000 0.191 131 E C 2.106 178.774 176.600 0.115 0.000 0.985 131 E CA 1.695 58.202 56.400 0.178 0.000 0.801 131 E CB -0.172 29.727 29.700 0.332 0.000 0.750 131 E HN 0.390 nan 8.360 nan 0.000 0.452 132 A N 0.597 123.445 122.820 0.046 0.000 1.883 132 A HA -0.147 4.173 4.320 0.000 0.000 0.217 132 A C 2.336 179.978 177.584 0.098 0.000 1.186 132 A CA 1.665 53.717 52.037 0.025 0.000 0.624 132 A CB -0.844 18.121 19.000 -0.058 0.000 0.822 132 A HN 0.352 nan 8.150 nan 0.000 0.444 133 L N -0.554 120.702 121.223 0.055 0.000 2.093 133 L HA -0.164 4.176 4.340 0.000 0.000 0.208 133 L C 2.611 179.539 176.870 0.098 0.000 1.085 133 L CA 1.244 56.132 54.840 0.080 0.000 0.755 133 L CB -0.572 41.517 42.059 0.051 0.000 0.904 133 L HN 0.373 nan 8.230 nan 0.000 0.435 134 E N -0.420 119.834 120.200 0.090 0.000 2.110 134 E HA -0.263 4.087 4.350 0.000 0.000 0.193 134 E C 2.036 178.657 176.600 0.035 0.000 0.988 134 E CA 1.401 57.838 56.400 0.062 0.000 0.804 134 E CB -0.378 29.361 29.700 0.065 0.000 0.745 134 E HN 0.514 nan 8.360 nan 0.000 0.458 135 Y N 1.735 122.033 120.300 -0.004 0.000 2.128 135 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 135 Y C 2.209 178.096 175.900 -0.022 0.000 1.154 135 Y CA 1.544 59.630 58.100 -0.022 0.000 1.149 135 Y CB -0.328 38.113 38.460 -0.032 0.000 0.976 135 Y HN -0.087 nan 8.280 nan 0.000 0.505 136 I N 0.238 120.855 120.570 0.079 0.000 2.208 136 I HA -0.348 3.822 4.170 0.000 0.000 0.245 136 I C 2.312 178.396 176.117 -0.055 0.000 1.097 136 I CA 1.773 63.109 61.300 0.061 0.000 1.363 136 I CB -0.498 37.615 38.000 0.188 0.000 1.051 136 I HN 0.217 nan 8.210 nan 0.000 0.413 137 K N 0.579 120.961 120.400 -0.031 0.000 2.063 137 K HA -0.196 4.124 4.320 0.000 0.000 0.208 137 K C 1.500 177.851 176.600 -0.415 0.000 1.048 137 K CA 1.574 57.799 56.287 -0.102 0.000 0.928 137 K CB -0.174 32.324 32.500 -0.003 0.000 0.713 137 K HN 0.288 nan 8.250 nan 0.000 0.442 138 D N -0.347 119.843 120.400 -0.351 0.000 2.347 138 D HA -0.016 4.624 4.640 0.000 0.000 0.215 138 D C 0.957 176.968 176.300 -0.481 0.000 0.976 138 D CA 0.817 54.590 54.000 -0.379 0.000 0.884 138 D CB 0.379 40.994 40.800 -0.309 0.000 0.915 138 D HN 0.043 nan 8.370 nan 0.000 0.526 139 S N -0.816 114.542 115.700 -0.569 0.000 2.578 139 S HA -0.006 4.464 4.470 0.000 0.000 0.228 139 S C 1.271 175.742 174.600 -0.216 0.000 1.022 139 S CA -0.424 57.514 58.200 -0.438 0.000 0.967 139 S CB 0.063 62.883 63.200 -0.634 0.000 0.914 139 S HN 0.413 nan 8.310 nan 0.000 0.515 140 H N 1.386 120.405 119.070 -0.085 0.000 2.524 140 H HA 0.559 5.115 4.556 0.000 0.000 0.282 140 H C 1.261 176.578 175.328 -0.018 0.000 1.016 140 H CA 0.333 56.365 56.048 -0.026 0.000 1.270 140 H CB -0.716 29.046 29.762 -0.001 0.000 1.394 140 H HN 0.258 nan 8.280 nan 0.000 0.568 141 A N -0.488 122.373 122.820 0.067 0.000 2.816 141 A HA -0.234 4.086 4.320 0.000 0.000 0.270 141 A C 0.201 177.895 177.584 0.184 0.000 1.413 141 A CA 0.965 53.057 52.037 0.092 0.000 0.866 141 A CB -2.584 16.439 19.000 0.040 0.000 1.032 141 A HN 0.456 nan 8.150 nan 0.000 0.642 142 L N 0.052 121.501 121.223 0.376 0.000 2.466 142 L HA 0.587 4.927 4.340 0.000 0.000 0.257 142 L C 1.078 178.022 176.870 0.123 0.000 1.189 142 L CA 0.368 55.298 54.840 0.150 0.000 0.813 142 L CB 1.363 43.412 42.059 -0.016 0.000 1.118 142 L HN 0.738 nan 8.230 nan 0.000 0.471 143 S N -0.768 114.970 115.700 0.064 0.000 2.697 143 S HA 0.876 5.346 4.470 0.000 0.000 0.289 143 S C 0.007 174.627 174.600 0.035 0.000 1.149 143 S CA -0.292 57.939 58.200 0.052 0.000 0.850 143 S CB 1.469 64.691 63.200 0.037 0.000 1.151 143 S HN 1.172 nan 8.310 nan 0.000 0.491 144 G N 1.154 109.972 108.800 0.029 0.000 2.574 144 G HA2 -0.257 3.703 3.960 0.000 0.000 0.282 144 G HA3 -0.257 3.703 3.960 0.000 0.000 0.282 144 G C 0.440 175.351 174.900 0.019 0.000 1.257 144 G CA 0.624 45.736 45.100 0.021 0.000 0.956 144 G HN 0.735 nan 8.290 nan 0.000 0.560 145 Q N -0.192 119.616 119.800 0.014 0.000 2.297 145 Q HA 0.119 4.459 4.340 0.000 0.000 0.204 145 Q C 3.045 179.050 176.000 0.008 0.000 0.962 145 Q CA 2.081 57.891 55.803 0.011 0.000 0.879 145 Q CB -0.707 28.038 28.738 0.011 0.000 0.947 145 Q HN 0.964 nan 8.270 nan 0.000 0.462 146 A N 1.118 123.941 122.820 0.006 0.000 1.902 146 A HA -0.090 4.230 4.320 0.000 0.000 0.217 146 A C 2.320 179.884 177.584 -0.034 0.000 1.181 146 A CA 1.815 53.848 52.037 -0.007 0.000 0.623 146 A CB -0.587 18.408 19.000 -0.009 0.000 0.818 146 A HN 0.353 nan 8.150 nan 0.000 0.443 147 A N 0.133 122.945 122.820 -0.014 0.000 1.898 147 A HA -0.205 4.115 4.320 0.000 0.000 0.216 147 A C 2.044 179.640 177.584 0.020 0.000 1.181 147 A CA 1.965 54.005 52.037 0.005 0.000 0.620 147 A CB -0.659 18.409 19.000 0.114 0.000 0.819 147 A HN 0.557 nan 8.150 nan 0.000 0.442 148 N N -0.071 118.639 118.700 0.017 0.000 2.084 148 N HA -0.158 4.582 4.740 0.000 0.000 0.190 148 N C 1.677 177.176 175.510 -0.019 0.000 1.030 148 N CA 1.632 54.685 53.050 0.005 0.000 0.849 148 N CB -0.282 38.203 38.487 -0.003 0.000 1.012 148 N HN 0.432 nan 8.380 nan 0.000 0.423 149 E N 0.619 120.813 120.200 -0.011 0.000 2.031 149 E HA -0.119 4.231 4.350 0.000 0.000 0.193 149 E C 1.892 178.526 176.600 0.056 0.000 0.994 149 E CA 1.152 57.556 56.400 0.007 0.000 0.800 149 E CB -0.598 29.143 29.700 0.067 0.000 0.752 149 E HN 0.432 nan 8.360 nan 0.000 0.447 150 A N 2.137 124.974 122.820 0.028 0.000 1.873 150 A HA -0.243 4.077 4.320 0.000 0.000 0.218 150 A C 1.944 179.579 177.584 0.086 0.000 1.193 150 A CA 1.961 54.013 52.037 0.025 0.000 0.629 150 A CB -0.699 18.162 19.000 -0.232 0.000 0.826 150 A HN 0.190 nan 8.150 nan 0.000 0.447 151 N N -0.369 118.376 118.700 0.075 0.000 2.223 151 N HA -0.099 4.641 4.740 0.000 0.000 0.185 151 N C 1.680 177.227 175.510 0.062 0.000 1.016 151 N CA 1.790 54.909 53.050 0.115 0.000 0.863 151 N CB -0.833 37.725 38.487 0.118 0.000 0.983 151 N HN 0.542 nan 8.380 nan 0.000 0.429 152 T N 0.237 114.771 114.554 -0.034 0.000 2.746 152 T HA -0.088 4.262 4.350 0.000 0.000 0.267 152 T C 1.506 176.135 174.700 -0.118 0.000 1.039 152 T CA 0.994 63.011 62.100 -0.138 0.000 1.142 152 T CB -0.278 68.393 68.868 -0.329 0.000 0.866 152 T HN 0.251 nan 8.240 nan 0.000 0.444 153 Y N 0.939 121.289 120.300 0.084 0.000 2.337 153 Y HA 0.195 4.745 4.550 0.000 0.000 0.293 153 Y C 2.121 178.133 175.900 0.187 0.000 1.123 153 Y CA 0.089 58.258 58.100 0.115 0.000 1.201 153 Y CB -0.605 37.891 38.460 0.059 0.000 1.011 153 Y HN 0.130 nan 8.280 nan 0.000 0.545 154 L N -0.414 120.981 121.223 0.288 0.000 2.046 154 L HA -0.228 4.112 4.340 0.000 0.000 0.208 154 L C 1.910 178.903 176.870 0.204 0.000 1.077 154 L CA 1.411 56.395 54.840 0.240 0.000 0.747 154 L CB -0.446 41.733 42.059 0.200 0.000 0.896 154 L HN 0.141 nan 8.230 nan 0.000 0.432 155 D N -1.037 119.461 120.400 0.164 0.000 2.178 155 D HA -0.221 4.419 4.640 0.000 0.000 0.202 155 D C 1.901 178.297 176.300 0.161 0.000 0.974 155 D CA 1.081 55.159 54.000 0.130 0.000 0.841 155 D CB -0.053 40.800 40.800 0.088 0.000 0.953 155 D HN 0.322 nan 8.370 nan 0.000 0.478 156 Y N 1.620 121.970 120.300 0.085 0.000 2.224 156 Y HA -0.169 4.381 4.550 0.000 0.000 0.289 156 Y C 2.238 178.214 175.900 0.126 0.000 1.146 156 Y CA 1.568 59.726 58.100 0.096 0.000 1.182 156 Y CB -0.199 38.340 38.460 0.133 0.000 0.983 156 Y HN -0.055 nan 8.280 nan 0.000 0.524 157 A N 0.051 123.013 122.820 0.237 0.000 1.930 157 A HA -0.117 4.203 4.320 0.000 0.000 0.217 157 A C 2.250 179.897 177.584 0.104 0.000 1.175 157 A CA 1.705 53.861 52.037 0.199 0.000 0.627 157 A CB -0.999 18.230 19.000 0.382 0.000 0.815 157 A HN 0.551 nan 8.150 nan 0.000 0.443 158 I N 0.019 120.642 120.570 0.087 0.000 2.252 158 I HA -0.241 3.929 4.170 0.000 0.000 0.245 158 I C 2.183 178.306 176.117 0.011 0.000 1.102 158 I CA 1.007 62.339 61.300 0.054 0.000 1.385 158 I CB -0.364 37.672 38.000 0.060 0.000 1.064 158 I HN 0.350 nan 8.210 nan 0.000 0.414 159 N N 0.972 119.654 118.700 -0.030 0.000 2.244 159 N HA -0.114 4.626 4.740 0.000 0.000 0.183 159 N C 1.906 177.344 175.510 -0.120 0.000 1.016 159 N CA 1.468 54.474 53.050 -0.074 0.000 0.866 159 N CB -0.076 38.354 38.487 -0.095 0.000 0.980 159 N HN 0.332 nan 8.380 nan 0.000 0.430 160 A N 0.841 123.552 122.820 -0.182 0.000 2.015 160 A HA -0.023 4.297 4.320 0.000 0.000 0.219 160 A C 2.115 179.669 177.584 -0.050 0.000 1.163 160 A CA 0.823 52.767 52.037 -0.156 0.000 0.646 160 A CB -0.390 18.504 19.000 -0.176 0.000 0.806 160 A HN 0.204 nan 8.150 nan 0.000 0.448 161 L N 0.063 121.281 121.223 -0.008 0.000 2.558 161 L HA 0.090 4.430 4.340 0.000 0.000 0.225 161 L C 0.779 177.652 176.870 0.005 0.000 1.128 161 L CA 0.356 55.207 54.840 0.018 0.000 0.868 161 L CB -0.059 42.033 42.059 0.054 0.000 1.006 161 L HN 0.467 nan 8.230 nan 0.000 0.454 162 S N 0.000 115.696 115.700 -0.007 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 162 S CB 0.000 63.206 63.200 0.010 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517