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 3eof_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXDTVKNRR TIRKYQQKDI TPDLLNDLLE TSFRASTXGG XQLYSVVVTR DATA SEQUENCE DAEKKEILSP AHFNQPXVKE APVVLTFCAD FRRFCKYCQE RNAVPGYGNL DATA SEQUENCE XSFLNAAXDT LLVAQTFCTL AEEAGLGICY LGTTTYNPQX IIDALHLPEL DATA SEQUENCE VFPITTVTVG YPAESPKQVD RLPIEGIIHE ESYHDYTAED INRLYAYKES DATA SEQUENCE LPENKLFIEE NQKETLPQVF TDVRYTKKDN EFXSENLLKV LRRQGFXD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 0 G C 0.000 174.886 174.900 -0.024 0.000 0.946 0 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 4 T N 1.707 116.248 114.554 -0.022 0.000 2.684 4 T HA -0.069 4.275 4.350 -0.009 0.000 0.267 4 T C 2.205 176.891 174.700 -0.024 0.000 1.036 4 T CA 1.616 63.701 62.100 -0.025 0.000 1.148 4 T CB -0.103 68.745 68.868 -0.033 0.000 0.863 4 T HN -0.015 nan 8.240 nan 0.000 0.436 5 V N 1.315 121.215 119.914 -0.024 0.000 2.427 5 V HA -0.125 3.990 4.120 -0.009 0.000 0.248 5 V C 2.439 178.523 176.094 -0.017 0.000 1.051 5 V CA 1.415 63.703 62.300 -0.020 0.000 1.048 5 V CB -0.493 31.317 31.823 -0.021 0.000 0.666 5 V HN 0.450 nan 8.190 nan 0.000 0.456 6 K N 0.463 120.852 120.400 -0.018 0.000 2.103 6 K HA -0.143 4.172 4.320 -0.009 0.000 0.207 6 K C 1.409 178.000 176.600 -0.015 0.000 1.048 6 K CA 1.507 57.783 56.287 -0.018 0.000 0.930 6 K CB -0.178 32.309 32.500 -0.021 0.000 0.716 6 K HN 0.430 nan 8.250 nan 0.000 0.444 7 N N 1.179 119.871 118.700 -0.013 0.000 2.235 7 N HA -0.006 4.729 4.740 -0.009 0.000 0.209 7 N C -0.230 175.277 175.510 -0.006 0.000 1.122 7 N CA 0.024 53.069 53.050 -0.009 0.000 0.845 7 N CB 0.397 38.878 38.487 -0.010 0.000 1.004 7 N HN 0.283 nan 8.380 nan 0.000 0.499 8 R N 1.503 121.999 120.500 -0.006 0.000 2.582 8 R HA 0.351 4.686 4.340 -0.009 0.000 0.271 8 R C 0.160 176.464 176.300 0.007 0.000 1.078 8 R CA -0.378 55.720 56.100 -0.002 0.000 1.127 8 R CB 0.786 31.084 30.300 -0.003 0.000 1.038 8 R HN 0.012 nan 8.270 nan 0.000 0.500 9 R N 0.437 120.943 120.500 0.010 0.000 2.680 9 R HA 0.278 4.613 4.340 -0.009 0.000 0.269 9 R C -1.408 174.907 176.300 0.025 0.000 1.026 9 R CA -0.951 55.159 56.100 0.017 0.000 0.889 9 R CB 1.211 31.516 30.300 0.009 0.000 1.241 9 R HN 0.590 nan 8.270 nan 0.000 0.463 10 T N 2.526 117.103 114.554 0.038 0.000 2.901 10 T HA 0.295 4.639 4.350 -0.009 0.000 0.301 10 T C 0.150 174.863 174.700 0.022 0.000 1.012 10 T CA 0.012 62.144 62.100 0.053 0.000 1.135 10 T CB 0.216 69.130 68.868 0.078 0.000 0.936 10 T HN 0.251 nan 8.240 nan 0.000 0.539 11 I N 3.719 124.306 120.570 0.028 0.000 2.436 11 I HA 0.390 4.555 4.170 -0.009 0.000 0.289 11 I C 0.894 176.945 176.117 -0.110 0.000 1.010 11 I CA -0.443 60.830 61.300 -0.046 0.000 1.098 11 I CB 1.845 39.838 38.000 -0.012 0.000 1.266 11 I HN 0.702 nan 8.210 nan 0.000 0.434 12 R N 3.302 123.638 120.500 -0.274 0.000 2.476 12 R HA 0.234 4.568 4.340 -0.009 0.000 0.276 12 R C -0.251 175.651 176.300 -0.662 0.000 0.941 12 R CA -0.189 55.720 56.100 -0.319 0.000 1.088 12 R CB 0.889 31.128 30.300 -0.102 0.000 1.216 12 R HN 0.359 nan 8.270 nan 0.000 0.533 13 K N 0.886 120.796 120.400 -0.816 0.000 2.345 13 K HA 0.348 4.663 4.320 -0.009 0.000 0.255 13 K C -1.283 174.863 176.600 -0.758 0.000 0.934 13 K CA -0.566 55.363 56.287 -0.597 0.000 0.801 13 K CB 2.008 34.355 32.500 -0.256 0.000 1.137 13 K HN -0.143 nan 8.250 nan 0.000 0.424 14 Y N -0.111 120.208 120.300 0.033 0.000 2.536 14 Y HA 0.313 4.857 4.550 -0.011 0.000 0.347 14 Y C 0.738 176.672 175.900 0.056 0.000 1.000 14 Y CA -0.949 57.181 58.100 0.051 0.000 1.051 14 Y CB 1.549 40.039 38.460 0.050 0.000 1.259 14 Y HN 0.435 nan 8.280 nan 0.000 0.468 15 Q N 1.261 121.203 119.800 0.238 0.000 2.354 15 Q HA 0.125 4.459 4.340 -0.009 0.000 0.244 15 Q C -0.526 175.558 176.000 0.140 0.000 0.969 15 Q CA -0.632 55.258 55.803 0.146 0.000 0.885 15 Q CB 0.756 29.573 28.738 0.132 0.000 1.241 15 Q HN 0.573 nan 8.270 nan 0.000 0.461 16 Q N 3.482 123.330 119.800 0.080 0.000 2.837 16 Q HA 0.122 4.456 4.340 -0.009 0.000 0.235 16 Q C -1.014 175.008 176.000 0.037 0.000 1.348 16 Q CA 0.470 56.310 55.803 0.060 0.000 0.990 16 Q CB -0.132 28.628 28.738 0.037 0.000 1.570 16 Q HN 0.341 nan 8.270 nan 0.000 0.575 17 K N 1.611 122.046 120.400 0.059 0.000 2.589 17 K HA 0.168 4.482 4.320 -0.009 0.000 0.253 17 K C -1.541 175.122 176.600 0.105 0.000 0.974 17 K CA -0.534 55.761 56.287 0.014 0.000 0.835 17 K CB 1.548 33.977 32.500 -0.118 0.000 1.272 17 K HN 0.110 nan 8.250 nan 0.000 0.444 18 D N 3.057 123.502 120.400 0.075 0.000 2.344 18 D HA 0.281 4.915 4.640 -0.009 0.000 0.244 18 D C -0.260 176.158 176.300 0.197 0.000 1.134 18 D CA -0.243 53.819 54.000 0.104 0.000 0.930 18 D CB 0.799 41.630 40.800 0.053 0.000 1.175 18 D HN 0.453 nan 8.370 nan 0.000 0.437 19 I N 1.948 122.613 120.570 0.158 0.000 2.315 19 I HA 0.135 4.300 4.170 -0.009 0.000 0.291 19 I C 0.931 177.102 176.117 0.090 0.000 1.006 19 I CA -0.680 60.713 61.300 0.156 0.000 1.265 19 I CB 1.174 39.198 38.000 0.039 0.000 1.387 19 I HN 0.340 nan 8.210 nan 0.000 0.475 20 T N 3.245 117.854 114.554 0.092 0.000 2.900 20 T HA 0.142 4.487 4.350 -0.009 0.000 0.307 20 T C -1.787 172.934 174.700 0.035 0.000 1.065 20 T CA -1.269 60.863 62.100 0.053 0.000 1.105 20 T CB 0.882 69.779 68.868 0.048 0.000 0.979 20 T HN 0.334 nan 8.240 nan 0.000 0.544 21 P HA -0.081 nan 4.420 nan 0.000 0.216 21 P C 1.115 178.424 177.300 0.015 0.000 1.153 21 P CA 1.026 64.133 63.100 0.013 0.000 0.858 21 P CB -0.030 31.676 31.700 0.010 0.000 0.789 22 D N -0.941 119.469 120.400 0.017 0.000 2.116 22 D HA -0.170 4.464 4.640 -0.009 0.000 0.193 22 D C 1.843 178.152 176.300 0.015 0.000 0.998 22 D CA 1.041 55.050 54.000 0.015 0.000 0.836 22 D CB -0.941 39.869 40.800 0.016 0.000 0.951 22 D HN 0.048 nan 8.370 nan 0.000 0.449 23 L N 0.121 121.359 121.223 0.024 0.000 2.005 23 L HA -0.048 4.287 4.340 -0.009 0.000 0.207 23 L C 2.147 179.034 176.870 0.028 0.000 1.072 23 L CA 1.278 56.132 54.840 0.024 0.000 0.744 23 L CB -0.898 41.184 42.059 0.039 0.000 0.895 23 L HN 0.022 nan 8.230 nan 0.000 0.433 24 L N 0.314 121.560 121.223 0.037 0.000 2.013 24 L HA -0.262 4.073 4.340 -0.009 0.000 0.212 24 L C 2.268 179.155 176.870 0.029 0.000 1.073 24 L CA 1.913 56.788 54.840 0.058 0.000 0.753 24 L CB -1.039 41.033 42.059 0.021 0.000 0.890 24 L HN 0.406 nan 8.230 nan 0.000 0.432 25 N N -0.478 118.222 118.700 0.001 0.000 2.223 25 N HA -0.187 4.547 4.740 -0.009 0.000 0.185 25 N C 1.571 177.058 175.510 -0.040 0.000 1.016 25 N CA 1.380 54.418 53.050 -0.021 0.000 0.863 25 N CB -0.411 38.075 38.487 -0.002 0.000 0.983 25 N HN 0.456 nan 8.380 nan 0.000 0.429 26 D N 0.665 121.054 120.400 -0.019 0.000 2.117 26 D HA 0.000 4.634 4.640 -0.009 0.000 0.198 26 D C 2.129 178.401 176.300 -0.046 0.000 0.982 26 D CA 0.513 54.496 54.000 -0.029 0.000 0.828 26 D CB -0.061 40.731 40.800 -0.015 0.000 0.967 26 D HN 0.129 nan 8.370 nan 0.000 0.464 27 L N -0.130 121.087 121.223 -0.010 0.000 2.017 27 L HA -0.167 4.168 4.340 -0.009 0.000 0.208 27 L C 2.678 179.568 176.870 0.033 0.000 1.073 27 L CA 0.765 55.618 54.840 0.022 0.000 0.745 27 L CB -0.447 41.669 42.059 0.096 0.000 0.894 27 L HN 0.122 nan 8.230 nan 0.000 0.432 28 L N -0.457 120.738 121.223 -0.047 0.000 2.017 28 L HA -0.242 4.093 4.340 -0.009 0.000 0.208 28 L C 2.660 178.924 176.870 -1.011 0.000 1.073 28 L CA 1.450 56.003 54.840 -0.479 0.000 0.745 28 L CB -0.536 41.261 42.059 -0.436 0.000 0.894 28 L HN 0.317 nan 8.230 nan 0.000 0.432 29 E N -0.355 119.519 120.200 -0.544 0.000 2.085 29 E HA -0.233 4.111 4.350 -0.009 0.000 0.194 29 E C 1.952 178.424 176.600 -0.214 0.000 0.994 29 E CA 1.959 58.157 56.400 -0.337 0.000 0.801 29 E CB 0.080 29.733 29.700 -0.079 0.000 0.743 29 E HN 0.446 nan 8.360 nan 0.000 0.453 30 T N 0.054 114.511 114.554 -0.161 0.000 2.777 30 T HA -0.162 4.183 4.350 -0.009 0.000 0.266 30 T C 2.070 176.733 174.700 -0.062 0.000 1.040 30 T CA 1.383 63.440 62.100 -0.071 0.000 1.141 30 T CB -0.361 68.475 68.868 -0.053 0.000 0.868 30 T HN 0.323 nan 8.240 nan 0.000 0.444 31 S N 1.802 117.431 115.700 -0.119 0.000 2.400 31 S HA -0.125 4.339 4.470 -0.009 0.000 0.232 31 S C 1.623 176.279 174.600 0.093 0.000 1.025 31 S CA 0.957 59.144 58.200 -0.022 0.000 0.993 31 S CB -0.907 62.327 63.200 0.057 0.000 0.808 31 S HN 0.370 nan 8.310 nan 0.000 0.478 32 F N 1.950 121.942 119.950 0.069 0.000 2.641 32 F HA 0.284 4.807 4.527 -0.007 0.000 0.298 32 F C 2.325 178.187 175.800 0.104 0.000 1.146 32 F CA -0.275 57.792 58.000 0.112 0.000 1.464 32 F CB -0.712 38.410 39.000 0.203 0.000 1.101 32 F HN 0.147 nan 8.300 nan 0.000 0.585 33 R N 0.669 121.290 120.500 0.203 0.000 2.339 33 R HA 0.165 4.500 4.340 -0.009 0.000 0.199 33 R C 0.909 177.265 176.300 0.092 0.000 1.018 33 R CA 0.361 56.536 56.100 0.125 0.000 1.036 33 R CB -0.937 29.405 30.300 0.071 0.000 0.899 33 R HN 0.179 nan 8.270 nan 0.000 0.473 34 A N 1.132 124.007 122.820 0.091 0.000 2.507 34 A HA 0.103 4.417 4.320 -0.009 0.000 0.235 34 A C 0.329 177.948 177.584 0.058 0.000 1.070 34 A CA -0.012 52.053 52.037 0.047 0.000 0.768 34 A CB 0.262 19.267 19.000 0.008 0.000 1.011 34 A HN 0.235 nan 8.150 nan 0.000 0.502 35 S N 0.050 115.768 115.700 0.031 0.000 2.558 35 S HA 0.401 4.865 4.470 -0.009 0.000 0.288 35 S C 0.506 175.130 174.600 0.039 0.000 1.318 35 S CA 0.592 58.808 58.200 0.028 0.000 1.056 35 S CB 0.520 63.725 63.200 0.009 0.000 0.853 35 S HN 1.074 nan 8.310 nan 0.000 0.505 42 L N 2.450 123.305 121.223 -0.614 0.000 2.873 42 L HA 0.290 4.624 4.340 -0.009 0.000 0.236 42 L C -0.623 176.106 176.870 -0.235 0.000 1.375 42 L CA -0.109 54.413 54.840 -0.529 0.000 1.239 42 L CB -0.910 40.778 42.059 -0.619 0.000 1.603 42 L HN 0.393 nan 8.230 nan 0.000 0.430 43 Y N -3.487 116.714 120.300 -0.166 0.000 2.638 43 Y HA 0.758 5.303 4.550 -0.008 0.000 0.335 43 Y C -0.577 175.256 175.900 -0.111 0.000 1.155 43 Y CA -1.310 56.738 58.100 -0.086 0.000 1.046 43 Y CB 1.135 39.564 38.460 -0.051 0.000 1.303 43 Y HN -0.151 nan 8.280 nan 0.000 0.460 44 S N 0.449 116.241 115.700 0.154 0.000 2.569 44 S HA 0.788 5.253 4.470 -0.009 0.000 0.280 44 S C -1.634 173.014 174.600 0.080 0.000 1.111 44 S CA -0.857 57.380 58.200 0.061 0.000 0.887 44 S CB 2.196 65.410 63.200 0.024 0.000 1.095 44 S HN 0.588 nan 8.310 nan 0.000 0.476 45 V N 2.407 122.322 119.914 0.002 0.000 2.407 45 V HA 0.426 4.541 4.120 -0.009 0.000 0.291 45 V C -0.567 175.441 176.094 -0.143 0.000 1.018 45 V CA -0.714 61.495 62.300 -0.152 0.000 0.842 45 V CB 1.520 33.235 31.823 -0.181 0.000 0.996 45 V HN 0.675 nan 8.190 nan 0.000 0.426 46 V N 5.751 125.566 119.914 -0.166 0.000 2.432 46 V HA 0.304 4.419 4.120 -0.009 0.000 0.271 46 V C 0.150 176.136 176.094 -0.179 0.000 1.046 46 V CA -0.414 61.814 62.300 -0.121 0.000 0.945 46 V CB 1.606 33.386 31.823 -0.072 0.000 0.992 46 V HN 0.620 nan 8.190 nan 0.000 0.471 47 V N 4.659 124.490 119.914 -0.139 0.000 2.348 47 V HA 0.308 4.422 4.120 -0.009 0.000 0.270 47 V C 0.450 176.488 176.094 -0.095 0.000 1.037 47 V CA -0.177 62.036 62.300 -0.145 0.000 0.872 47 V CB 1.405 33.157 31.823 -0.119 0.000 1.002 47 V HN 0.942 nan 8.190 nan 0.000 0.464 48 T N 6.560 121.055 114.554 -0.098 0.000 2.770 48 T HA 0.428 4.773 4.350 -0.009 0.000 0.297 48 T C 0.852 175.515 174.700 -0.062 0.000 0.997 48 T CA -0.465 61.595 62.100 -0.066 0.000 0.949 48 T CB 1.087 69.920 68.868 -0.059 0.000 0.941 48 T HN 0.631 nan 8.240 nan 0.000 0.457 49 R N 1.029 121.503 120.500 -0.042 0.000 2.310 49 R HA 0.143 4.477 4.340 -0.009 0.000 0.199 49 R C 0.182 176.470 176.300 -0.019 0.000 0.891 49 R CA -0.309 55.771 56.100 -0.034 0.000 1.060 49 R CB 0.365 30.648 30.300 -0.027 0.000 1.188 49 R HN 0.503 nan 8.270 nan 0.000 0.607 50 D N 0.577 120.969 120.400 -0.013 0.000 2.455 50 D HA 0.061 4.696 4.640 -0.009 0.000 0.241 50 D C 1.017 177.316 176.300 -0.001 0.000 1.138 50 D CA 0.223 54.221 54.000 -0.004 0.000 0.877 50 D CB 1.372 42.173 40.800 0.001 0.000 1.187 50 D HN 0.182 nan 8.370 nan 0.000 0.451 51 A N 2.903 125.726 122.820 0.004 0.000 1.902 51 A HA -0.174 4.140 4.320 -0.009 0.000 0.217 51 A C 2.040 179.631 177.584 0.011 0.000 1.181 51 A CA 1.646 53.688 52.037 0.008 0.000 0.623 51 A CB -0.720 18.287 19.000 0.012 0.000 0.818 51 A HN 0.598 nan 8.150 nan 0.000 0.443 52 E N -0.125 120.082 120.200 0.011 0.000 2.208 52 E HA -0.114 4.230 4.350 -0.009 0.000 0.193 52 E C 1.971 178.577 176.600 0.011 0.000 0.988 52 E CA 1.292 57.700 56.400 0.012 0.000 0.828 52 E CB -0.335 29.373 29.700 0.013 0.000 0.763 52 E HN 0.558 nan 8.360 nan 0.000 0.478 53 K N 0.512 120.916 120.400 0.007 0.000 2.103 53 K HA 0.029 4.344 4.320 -0.009 0.000 0.204 53 K C 2.301 178.903 176.600 0.003 0.000 1.052 53 K CA 1.326 57.615 56.287 0.002 0.000 0.945 53 K CB -0.321 32.178 32.500 -0.002 0.000 0.722 53 K HN 0.272 nan 8.250 nan 0.000 0.443 54 K N 1.050 121.453 120.400 0.005 0.000 2.057 54 K HA -0.140 4.175 4.320 -0.009 0.000 0.207 54 K C 2.090 178.706 176.600 0.026 0.000 1.049 54 K CA 1.374 57.669 56.287 0.012 0.000 0.931 54 K CB -0.028 32.476 32.500 0.007 0.000 0.714 54 K HN 0.213 nan 8.250 nan 0.000 0.440 55 E N 0.603 120.817 120.200 0.022 0.000 2.110 55 E HA -0.148 4.196 4.350 -0.009 0.000 0.193 55 E C 1.942 178.556 176.600 0.024 0.000 0.988 55 E CA 0.894 57.310 56.400 0.026 0.000 0.804 55 E CB -0.023 29.690 29.700 0.022 0.000 0.745 55 E HN 0.276 nan 8.360 nan 0.000 0.458 56 I N 0.712 121.291 120.570 0.015 0.000 2.252 56 I HA -0.259 3.906 4.170 -0.009 0.000 0.245 56 I C 2.191 178.310 176.117 0.003 0.000 1.102 56 I CA 0.918 62.220 61.300 0.004 0.000 1.385 56 I CB -0.090 37.904 38.000 -0.009 0.000 1.064 56 I HN 0.130 nan 8.210 nan 0.000 0.414 57 L N -0.443 120.793 121.223 0.021 0.000 2.217 57 L HA -0.161 4.173 4.340 -0.009 0.000 0.211 57 L C 2.688 179.622 176.870 0.107 0.000 1.107 57 L CA 0.703 55.578 54.840 0.059 0.000 0.783 57 L CB -0.445 41.682 42.059 0.113 0.000 0.919 57 L HN 0.228 nan 8.230 nan 0.000 0.442 58 S N 0.343 116.096 115.700 0.089 0.000 2.359 58 S HA -0.121 4.343 4.470 -0.009 0.000 0.223 58 S C -0.414 174.233 174.600 0.078 0.000 1.039 58 S CA 1.796 60.057 58.200 0.101 0.000 1.042 58 S CB -0.762 62.481 63.200 0.072 0.000 0.915 58 S HN 0.212 nan 8.310 nan 0.000 0.439 59 P HA 0.025 nan 4.420 nan 0.000 0.217 59 P C 1.417 178.695 177.300 -0.038 0.000 1.150 59 P CA 1.479 64.601 63.100 0.036 0.000 0.832 59 P CB -0.284 31.433 31.700 0.029 0.000 0.787 60 A N -0.300 122.435 122.820 -0.143 0.000 1.948 60 A HA -0.218 4.096 4.320 -0.009 0.000 0.220 60 A C 1.640 178.845 177.584 -0.632 0.000 1.177 60 A CA 1.529 53.355 52.037 -0.353 0.000 0.636 60 A CB -1.598 17.147 19.000 -0.425 0.000 0.815 60 A HN 0.282 nan 8.150 nan 0.000 0.449 61 H N -2.300 116.640 119.070 -0.217 0.000 2.568 61 H HA 0.236 4.787 4.556 -0.009 0.000 0.302 61 H C -0.371 174.853 175.328 -0.173 0.000 1.065 61 H CA -0.347 55.543 56.048 -0.264 0.000 1.140 61 H CB -0.301 29.409 29.762 -0.087 0.000 1.474 61 H HN 0.411 nan 8.280 nan 0.000 0.545 62 F N 0.079 120.064 119.950 0.059 0.000 3.084 62 F HA -0.328 4.193 4.527 -0.009 0.000 0.286 62 F C 0.619 176.444 175.800 0.041 0.000 0.855 62 F CA 0.709 58.725 58.000 0.028 0.000 1.091 62 F CB -3.008 35.987 39.000 -0.008 0.000 1.177 62 F HN 0.327 nan 8.300 nan 0.000 0.542 63 N N -1.136 117.678 118.700 0.190 0.000 2.725 63 N HA -0.257 4.477 4.740 -0.009 0.000 0.249 63 N C 0.008 175.592 175.510 0.124 0.000 1.103 63 N CA 0.841 53.971 53.050 0.134 0.000 0.707 63 N CB -0.536 38.015 38.487 0.106 0.000 1.043 63 N HN 0.667 nan 8.380 nan 0.000 0.553 64 Q N 0.696 120.583 119.800 0.145 0.000 2.311 64 Q HA 0.160 4.494 4.340 -0.009 0.000 0.272 64 Q C -1.734 174.324 176.000 0.096 0.000 1.012 64 Q CA -1.122 54.752 55.803 0.120 0.000 0.891 64 Q CB 0.487 29.302 28.738 0.128 0.000 1.201 64 Q HN 0.231 nan 8.270 nan 0.000 0.391 68 K N 0.628 121.057 120.400 0.048 0.000 2.211 68 K HA 0.108 4.422 4.320 -0.009 0.000 0.201 68 K C 1.706 178.339 176.600 0.055 0.000 1.052 68 K CA 1.222 57.535 56.287 0.043 0.000 0.973 68 K CB 0.201 32.729 32.500 0.047 0.000 0.766 68 K HN 0.537 nan 8.250 nan 0.000 0.466 69 E N 0.924 121.182 120.200 0.098 0.000 2.216 69 E HA 0.009 4.354 4.350 -0.009 0.000 0.192 69 E C 0.273 176.972 176.600 0.166 0.000 0.988 69 E CA -0.001 56.490 56.400 0.151 0.000 0.834 69 E CB 0.233 30.052 29.700 0.199 0.000 0.772 69 E HN 0.185 nan 8.360 nan 0.000 0.479 70 A N 2.272 125.113 122.820 0.034 0.000 2.388 70 A HA 0.142 4.457 4.320 -0.009 0.000 0.257 70 A C -1.544 175.943 177.584 -0.162 0.000 1.095 70 A CA -1.192 50.658 52.037 -0.312 0.000 0.791 70 A CB 0.150 18.744 19.000 -0.676 0.000 1.029 70 A HN -0.069 nan 8.150 nan 0.000 0.489 71 P HA -0.028 nan 4.420 nan 0.000 0.218 71 P C 0.081 177.329 177.300 -0.087 0.000 1.149 71 P CA 1.084 64.145 63.100 -0.066 0.000 0.817 71 P CB 0.044 31.735 31.700 -0.015 0.000 0.785 72 V N 0.280 120.108 119.914 -0.144 0.000 2.638 72 V HA 0.299 4.413 4.120 -0.009 0.000 0.306 72 V C -0.247 175.747 176.094 -0.166 0.000 1.052 72 V CA -0.849 61.373 62.300 -0.131 0.000 0.885 72 V CB 2.846 34.604 31.823 -0.108 0.000 0.999 72 V HN -0.311 nan 8.190 nan 0.000 0.424 73 V N 5.955 125.782 119.914 -0.145 0.000 2.444 73 V HA 0.521 4.636 4.120 -0.009 0.000 0.294 73 V C -0.475 175.510 176.094 -0.181 0.000 1.022 73 V CA -0.446 61.764 62.300 -0.149 0.000 0.850 73 V CB 1.715 33.468 31.823 -0.116 0.000 0.992 73 V HN 0.652 nan 8.190 nan 0.000 0.426 74 L N 4.148 125.234 121.223 -0.228 0.000 2.305 74 L HA 0.534 4.869 4.340 -0.009 0.000 0.284 74 L C 0.077 176.731 176.870 -0.362 0.000 1.013 74 L CA -0.241 54.355 54.840 -0.407 0.000 0.819 74 L CB 1.965 43.620 42.059 -0.673 0.000 1.227 74 L HN 0.550 nan 8.230 nan 0.000 0.417 75 T N 3.314 117.679 114.554 -0.315 0.000 2.781 75 T HA 0.405 4.750 4.350 -0.009 0.000 0.305 75 T C -0.242 174.332 174.700 -0.211 0.000 1.001 75 T CA -0.221 61.800 62.100 -0.131 0.000 0.950 75 T CB -0.142 68.706 68.868 -0.032 0.000 0.955 75 T HN 0.089 nan 8.240 nan 0.000 0.471 76 F N 2.539 122.507 119.950 0.030 0.000 2.444 76 F HA 0.311 4.833 4.527 -0.009 0.000 0.360 76 F C 0.785 176.645 175.800 0.101 0.000 1.106 76 F CA -0.752 57.278 58.000 0.050 0.000 1.170 76 F CB 0.151 39.175 39.000 0.039 0.000 1.113 76 F HN 0.424 nan 8.300 nan 0.000 0.521 77 C N 3.234 122.677 119.300 0.238 0.000 2.351 77 C HA 0.761 5.216 4.460 -0.009 0.000 0.326 77 C C 0.571 175.714 174.990 0.255 0.000 1.272 77 C CA -1.271 57.889 59.018 0.237 0.000 1.650 77 C CB 0.449 28.294 27.740 0.174 0.000 2.257 77 C HN 0.940 nan 8.230 nan 0.000 0.505 78 A N 2.453 125.437 122.820 0.274 0.000 2.520 78 A HA 0.438 4.753 4.320 -0.009 0.000 0.245 78 A C -0.037 177.724 177.584 0.296 0.000 1.072 78 A CA 0.617 52.777 52.037 0.205 0.000 0.761 78 A CB 0.059 19.122 19.000 0.106 0.000 1.004 78 A HN 0.883 nan 8.150 nan 0.000 0.499 79 D N 2.048 122.566 120.400 0.196 0.000 2.479 79 D HA 0.329 4.964 4.640 -0.009 0.000 0.246 79 D C -0.881 175.484 176.300 0.109 0.000 1.336 79 D CA -0.341 53.780 54.000 0.203 0.000 0.967 79 D CB 0.515 41.364 40.800 0.083 0.000 1.275 79 D HN 0.274 nan 8.370 nan 0.000 0.577 80 F N 2.135 122.257 119.950 0.287 0.000 2.721 80 F HA 0.281 4.803 4.527 -0.008 0.000 0.301 80 F C 2.284 178.191 175.800 0.179 0.000 1.096 80 F CA -0.030 58.099 58.000 0.214 0.000 1.308 80 F CB 0.303 39.489 39.000 0.310 0.000 1.086 80 F HN 0.326 nan 8.300 nan 0.000 0.587 81 R N 0.524 121.200 120.500 0.294 0.000 2.070 81 R HA -0.165 4.170 4.340 -0.009 0.000 0.233 81 R C 2.468 178.862 176.300 0.158 0.000 1.137 81 R CA 1.672 57.885 56.100 0.188 0.000 0.945 81 R CB -0.231 30.145 30.300 0.127 0.000 0.845 81 R HN 0.156 nan 8.270 nan 0.000 0.430 82 R N -0.541 120.029 120.500 0.117 0.000 2.083 82 R HA -0.206 4.129 4.340 -0.009 0.000 0.237 82 R C 2.141 178.527 176.300 0.144 0.000 1.137 82 R CA 2.027 58.173 56.100 0.077 0.000 0.951 82 R CB -0.513 29.786 30.300 -0.001 0.000 0.851 82 R HN 0.280 nan 8.270 nan 0.000 0.434 83 F N 0.754 120.735 119.950 0.052 0.000 2.134 83 F HA -0.225 4.296 4.527 -0.009 0.000 0.299 83 F C 2.205 178.146 175.800 0.234 0.000 1.097 83 F CA 1.414 59.498 58.000 0.140 0.000 1.264 83 F CB -0.411 38.616 39.000 0.045 0.000 1.001 83 F HN 0.125 nan 8.300 nan 0.000 0.479 84 C N 0.330 119.788 119.300 0.264 0.000 2.435 84 C HA -0.109 4.345 4.460 -0.009 0.000 0.279 84 C C 2.745 177.756 174.990 0.036 0.000 1.321 84 C CA 0.715 59.828 59.018 0.159 0.000 1.752 84 C CB -0.894 26.982 27.740 0.226 0.000 1.959 84 C HN 0.321 nan 8.230 nan 0.000 0.500 85 K N 0.559 120.994 120.400 0.058 0.000 2.097 85 K HA -0.124 4.191 4.320 -0.009 0.000 0.205 85 K C 1.892 178.514 176.600 0.036 0.000 1.050 85 K CA 1.439 57.748 56.287 0.038 0.000 0.938 85 K CB -0.856 31.672 32.500 0.046 0.000 0.718 85 K HN 0.595 nan 8.250 nan 0.000 0.442 86 Y N 1.018 121.226 120.300 -0.154 0.000 2.181 86 Y HA -0.259 4.286 4.550 -0.009 0.000 0.288 86 Y C 2.345 178.095 175.900 -0.251 0.000 1.146 86 Y CA 1.160 59.132 58.100 -0.213 0.000 1.164 86 Y CB -0.809 37.473 38.460 -0.298 0.000 0.982 86 Y HN 0.102 nan 8.280 nan 0.000 0.515 87 C N 0.475 119.530 119.300 -0.410 0.000 2.413 87 C HA -0.252 4.202 4.460 -0.009 0.000 0.277 87 C C 2.618 177.480 174.990 -0.213 0.000 1.228 87 C CA 1.578 60.362 59.018 -0.391 0.000 1.731 87 C CB -1.310 26.286 27.740 -0.240 0.000 2.042 87 C HN 0.604 nan 8.230 nan 0.000 0.468 88 Q N 0.187 119.917 119.800 -0.117 0.000 2.297 88 Q HA -0.150 4.184 4.340 -0.009 0.000 0.208 88 Q C 1.634 177.595 176.000 -0.064 0.000 0.981 88 Q CA 1.064 56.826 55.803 -0.068 0.000 0.876 88 Q CB -0.088 28.630 28.738 -0.032 0.000 0.921 88 Q HN 0.660 nan 8.270 nan 0.000 0.446 89 E N -0.461 119.696 120.200 -0.071 0.000 2.481 89 E HA 0.061 4.405 4.350 -0.009 0.000 0.198 89 E C 0.479 177.034 176.600 -0.075 0.000 1.027 89 E CA 0.181 56.558 56.400 -0.039 0.000 0.900 89 E CB 0.725 30.439 29.700 0.025 0.000 0.993 89 E HN 0.120 nan 8.360 nan 0.000 0.482 90 R N 0.796 121.200 120.500 -0.160 0.000 2.642 90 R HA 0.115 4.449 4.340 -0.009 0.000 0.435 90 R C -0.135 176.076 176.300 -0.147 0.000 1.046 90 R CA -0.437 55.553 56.100 -0.184 0.000 1.103 90 R CB -0.564 29.516 30.300 -0.367 0.000 1.425 90 R HN -0.016 nan 8.270 nan 0.000 0.586 91 N N 1.195 119.831 118.700 -0.106 0.000 2.725 91 N HA -0.223 4.512 4.740 -0.009 0.000 0.251 91 N C -1.397 174.063 175.510 -0.084 0.000 1.031 91 N CA 0.937 53.940 53.050 -0.079 0.000 0.720 91 N CB -0.505 37.947 38.487 -0.058 0.000 0.930 91 N HN 0.478 nan 8.380 nan 0.000 0.543 92 A N -0.513 122.244 122.820 -0.105 0.000 2.386 92 A HA 0.714 5.029 4.320 -0.009 0.000 0.311 92 A C -0.302 177.241 177.584 -0.069 0.000 1.068 92 A CA -0.552 51.431 52.037 -0.091 0.000 0.743 92 A CB 1.816 20.736 19.000 -0.133 0.000 1.258 92 A HN 0.224 nan 8.150 nan 0.000 0.429 93 V N 4.916 124.799 119.914 -0.051 0.000 2.304 93 V HA 0.348 4.463 4.120 -0.009 0.000 0.269 93 V C -1.817 174.233 176.094 -0.073 0.000 1.036 93 V CA -0.998 61.267 62.300 -0.057 0.000 0.840 93 V CB 0.550 32.337 31.823 -0.059 0.000 1.036 93 V HN 0.869 nan 8.190 nan 0.000 0.466 94 P HA 0.381 nan 4.420 nan 0.000 0.278 94 P C 0.189 177.288 177.300 -0.335 0.000 1.238 94 P CA -0.124 62.911 63.100 -0.108 0.000 0.794 94 P CB 1.686 33.487 31.700 0.168 0.000 0.955 95 G N 1.234 109.545 108.800 -0.816 0.000 4.876 95 G HA2 0.318 4.272 3.960 -0.009 0.000 0.304 95 G HA3 0.318 4.272 3.960 -0.009 0.000 0.304 95 G C -0.626 173.837 174.900 -0.729 0.000 1.396 95 G CA -0.190 44.549 45.100 -0.601 0.000 0.978 95 G HN 0.377 nan 8.290 nan 0.000 0.565 96 Y N -0.072 120.099 120.300 -0.215 0.000 2.584 96 Y HA 0.304 4.849 4.550 -0.008 0.000 0.254 96 Y C 1.831 177.593 175.900 -0.230 0.000 1.177 96 Y CA -1.011 56.828 58.100 -0.436 0.000 1.216 96 Y CB 1.107 38.924 38.460 -1.072 0.000 1.172 96 Y HN 0.346 nan 8.280 nan 0.000 0.529 97 G N 1.425 110.190 108.800 -0.057 0.000 3.717 97 G HA2 0.318 4.272 3.960 -0.009 0.000 0.258 97 G HA3 0.318 4.272 3.960 -0.009 0.000 0.258 97 G C -0.425 174.505 174.900 0.050 0.000 1.088 97 G CA -0.305 44.765 45.100 -0.050 0.000 1.737 97 G HN 0.427 nan 8.290 nan 0.000 0.648 98 N N -0.621 118.185 118.700 0.176 0.000 2.610 98 N HA 0.515 5.250 4.740 -0.009 0.000 0.264 98 N C -0.594 175.060 175.510 0.241 0.000 1.348 98 N CA -1.069 52.074 53.050 0.154 0.000 0.819 98 N CB 1.291 39.814 38.487 0.061 0.000 1.521 98 N HN -0.022 nan 8.380 nan 0.000 0.497 102 F N 3.476 123.396 119.950 -0.050 0.000 2.095 102 F HA 0.024 4.546 4.527 -0.008 0.000 0.298 102 F C 1.792 177.413 175.800 -0.299 0.000 1.104 102 F CA 1.674 59.331 58.000 -0.571 0.000 1.232 102 F CB -0.311 38.179 39.000 -0.849 0.000 0.987 102 F HN 0.260 nan 8.300 nan 0.000 0.475 103 L N 1.251 122.245 121.223 -0.381 0.000 2.093 103 L HA -0.188 4.146 4.340 -0.009 0.000 0.208 103 L C 2.048 178.743 176.870 -0.292 0.000 1.085 103 L CA 1.797 56.391 54.840 -0.411 0.000 0.755 103 L CB -1.255 40.727 42.059 -0.129 0.000 0.904 103 L HN 0.108 nan 8.230 nan 0.000 0.435 104 N N 0.192 118.820 118.700 -0.120 0.000 2.120 104 N HA -0.142 4.592 4.740 -0.009 0.000 0.188 104 N C 1.815 177.257 175.510 -0.113 0.000 1.024 104 N CA 1.594 54.612 53.050 -0.053 0.000 0.852 104 N CB -0.431 38.108 38.487 0.085 0.000 1.003 104 N HN 0.532 nan 8.380 nan 0.000 0.424 105 A N 1.160 123.898 122.820 -0.136 0.000 1.898 105 A HA 0.237 4.552 4.320 -0.009 0.000 0.216 105 A C 1.469 178.926 177.584 -0.212 0.000 1.181 105 A CA 1.013 52.941 52.037 -0.182 0.000 0.620 105 A CB -0.856 18.089 19.000 -0.091 0.000 0.819 105 A HN 0.357 nan 8.150 nan 0.000 0.442 109 T N 0.954 115.500 114.554 -0.013 0.000 2.821 109 T HA 0.027 4.371 4.350 -0.009 0.000 0.267 109 T C 2.059 176.683 174.700 -0.127 0.000 1.046 109 T CA 0.824 62.900 62.100 -0.040 0.000 1.139 109 T CB -0.028 68.886 68.868 0.077 0.000 0.871 109 T HN 0.090 nan 8.240 nan 0.000 0.454 110 L N 0.103 121.261 121.223 -0.109 0.000 2.156 110 L HA 0.014 4.349 4.340 -0.009 0.000 0.208 110 L C 2.188 178.977 176.870 -0.136 0.000 1.095 110 L CA 0.404 55.172 54.840 -0.120 0.000 0.770 110 L CB -0.409 41.592 42.059 -0.096 0.000 0.914 110 L HN 0.187 nan 8.230 nan 0.000 0.439 111 L N -0.887 120.263 121.223 -0.123 0.000 2.046 111 L HA -0.172 4.162 4.340 -0.009 0.000 0.208 111 L C 2.443 179.238 176.870 -0.125 0.000 1.077 111 L CA 1.466 56.245 54.840 -0.101 0.000 0.747 111 L CB -0.884 41.132 42.059 -0.072 0.000 0.896 111 L HN -0.026 nan 8.230 nan 0.000 0.432 112 V N -0.349 119.440 119.914 -0.208 0.000 2.261 112 V HA -0.310 3.804 4.120 -0.009 0.000 0.246 112 V C 2.712 178.681 176.094 -0.207 0.000 1.047 112 V CA 1.663 63.844 62.300 -0.198 0.000 1.015 112 V CB -1.173 30.406 31.823 -0.407 0.000 0.642 112 V HN 0.500 nan 8.190 nan 0.000 0.446 113 A N -0.523 121.996 122.820 -0.501 0.000 1.883 113 A HA -0.326 3.989 4.320 -0.009 0.000 0.217 113 A C 2.170 179.591 177.584 -0.273 0.000 1.186 113 A CA 2.403 53.883 52.037 -0.928 0.000 0.624 113 A CB -0.574 17.755 19.000 -1.119 0.000 0.822 113 A HN 0.543 nan 8.150 nan 0.000 0.444 114 Q N -0.599 119.150 119.800 -0.085 0.000 2.230 114 Q HA -0.053 4.282 4.340 -0.009 0.000 0.202 114 Q C 1.937 177.933 176.000 -0.006 0.000 0.963 114 Q CA 2.116 57.944 55.803 0.041 0.000 0.866 114 Q CB -0.733 28.023 28.738 0.031 0.000 0.931 114 Q HN 0.597 nan 8.270 nan 0.000 0.452 115 T N 0.299 114.839 114.554 -0.024 0.000 2.737 115 T HA -0.107 4.237 4.350 -0.009 0.000 0.265 115 T C 1.275 175.964 174.700 -0.019 0.000 1.038 115 T CA 1.226 63.315 62.100 -0.020 0.000 1.144 115 T CB -0.525 68.337 68.868 -0.009 0.000 0.866 115 T HN 0.400 nan 8.240 nan 0.000 0.434 116 F N 1.724 121.612 119.950 -0.102 0.000 2.069 116 F HA -0.207 4.317 4.527 -0.005 0.000 0.298 116 F C 2.475 178.225 175.800 -0.083 0.000 1.113 116 F CA 0.887 58.839 58.000 -0.080 0.000 1.214 116 F CB -0.940 38.060 39.000 -0.000 0.000 0.978 116 F HN 0.157 nan 8.300 nan 0.000 0.474 117 C N 0.364 119.561 119.300 -0.172 0.000 2.401 117 C HA -0.227 4.227 4.460 -0.009 0.000 0.276 117 C C 2.727 177.560 174.990 -0.261 0.000 1.233 117 C CA 1.880 60.743 59.018 -0.259 0.000 1.753 117 C CB -1.571 26.112 27.740 -0.094 0.000 2.029 117 C HN 0.628 nan 8.230 nan 0.000 0.478 118 T N 1.245 115.698 114.554 -0.168 0.000 2.746 118 T HA -0.100 4.244 4.350 -0.009 0.000 0.267 118 T C 1.694 176.285 174.700 -0.182 0.000 1.039 118 T CA 1.209 63.229 62.100 -0.134 0.000 1.142 118 T CB -0.253 68.567 68.868 -0.080 0.000 0.866 118 T HN 0.479 nan 8.240 nan 0.000 0.444 119 L N 0.598 121.677 121.223 -0.240 0.000 2.056 119 L HA -0.009 4.326 4.340 -0.009 0.000 0.207 119 L C 3.052 179.727 176.870 -0.325 0.000 1.078 119 L CA 1.039 55.733 54.840 -0.242 0.000 0.749 119 L CB -0.655 41.274 42.059 -0.217 0.000 0.901 119 L HN 0.234 nan 8.230 nan 0.000 0.433 120 A N 0.137 122.628 122.820 -0.549 0.000 1.877 120 A HA -0.236 4.078 4.320 -0.009 0.000 0.216 120 A C 2.156 179.550 177.584 -0.317 0.000 1.186 120 A CA 1.782 53.487 52.037 -0.554 0.000 0.620 120 A CB -0.498 17.961 19.000 -0.902 0.000 0.822 120 A HN 0.440 nan 8.150 nan 0.000 0.443 121 E N -0.934 119.113 120.200 -0.256 0.000 2.110 121 E HA -0.221 4.123 4.350 -0.009 0.000 0.193 121 E C 2.027 178.557 176.600 -0.116 0.000 0.988 121 E CA 1.234 57.543 56.400 -0.150 0.000 0.804 121 E CB -0.093 29.543 29.700 -0.108 0.000 0.745 121 E HN 0.664 nan 8.360 nan 0.000 0.458 122 E N 0.849 120.974 120.200 -0.125 0.000 2.153 122 E HA -0.106 4.239 4.350 -0.009 0.000 0.194 122 E C 1.537 178.089 176.600 -0.081 0.000 0.988 122 E CA 1.137 57.483 56.400 -0.089 0.000 0.811 122 E CB -0.097 29.550 29.700 -0.088 0.000 0.746 122 E HN 0.224 nan 8.360 nan 0.000 0.466 123 A N -0.811 121.942 122.820 -0.112 0.000 2.252 123 A HA 0.344 4.658 4.320 -0.009 0.000 0.207 123 A C 1.654 179.197 177.584 -0.067 0.000 1.194 123 A CA 0.917 52.900 52.037 -0.089 0.000 0.809 123 A CB -0.747 18.181 19.000 -0.121 0.000 0.814 123 A HN 0.438 nan 8.150 nan 0.000 0.482 124 G N -1.668 107.092 108.800 -0.067 0.000 2.157 124 G HA2 -0.209 3.745 3.960 -0.009 0.000 0.248 124 G HA3 -0.209 3.745 3.960 -0.009 0.000 0.248 124 G C 0.100 174.957 174.900 -0.073 0.000 0.979 124 G CA 0.329 45.417 45.100 -0.020 0.000 0.650 124 G HN 0.437 nan 8.290 nan 0.000 0.529 125 L N 0.198 121.308 121.223 -0.188 0.000 2.431 125 L HA 0.747 5.081 4.340 -0.009 0.000 0.260 125 L C 1.118 177.928 176.870 -0.100 0.000 1.098 125 L CA -0.357 54.333 54.840 -0.249 0.000 0.800 125 L CB 1.284 43.126 42.059 -0.362 0.000 1.210 125 L HN 0.191 nan 8.230 nan 0.000 0.465 126 G N 0.603 109.398 108.800 -0.008 0.000 2.452 126 G HA2 0.672 4.626 3.960 -0.009 0.000 0.324 126 G HA3 0.672 4.626 3.960 -0.009 0.000 0.324 126 G C -1.214 173.768 174.900 0.137 0.000 1.214 126 G CA -0.328 44.819 45.100 0.079 0.000 0.947 126 G HN 0.488 nan 8.290 nan 0.000 0.478 127 I N -1.282 119.342 120.570 0.089 0.000 3.002 127 I HA 0.885 5.050 4.170 -0.009 0.000 0.310 127 I C -0.788 175.387 176.117 0.097 0.000 1.087 127 I CA -1.667 59.671 61.300 0.064 0.000 1.017 127 I CB 2.067 40.035 38.000 -0.053 0.000 1.226 127 I HN 0.557 nan 8.210 nan 0.000 0.443 128 C N 3.309 122.651 119.300 0.070 0.000 2.752 128 C HA 0.615 5.069 4.460 -0.009 0.000 0.360 128 C C -1.186 173.843 174.990 0.064 0.000 1.081 128 C CA -0.456 58.629 59.018 0.112 0.000 1.272 128 C CB 0.389 28.227 27.740 0.163 0.000 1.754 128 C HN 0.725 nan 8.230 nan 0.000 0.483 129 Y N 4.349 124.703 120.300 0.092 0.000 2.304 129 Y HA 0.595 5.138 4.550 -0.011 0.000 0.327 129 Y C 0.465 176.416 175.900 0.085 0.000 1.209 129 Y CA -0.091 58.062 58.100 0.089 0.000 1.299 129 Y CB 0.814 39.323 38.460 0.082 0.000 1.249 129 Y HN 0.509 nan 8.280 nan 0.000 0.519 130 L N 2.273 123.634 121.223 0.231 0.000 2.298 130 L HA 0.406 4.741 4.340 -0.009 0.000 0.284 130 L C 1.088 178.117 176.870 0.265 0.000 1.013 130 L CA -0.418 54.525 54.840 0.172 0.000 0.824 130 L CB 1.502 43.535 42.059 -0.042 0.000 1.221 130 L HN 0.944 nan 8.230 nan 0.000 0.418 131 G N 0.457 109.423 108.800 0.277 0.000 2.650 131 G HA2 -0.147 3.808 3.960 -0.009 0.000 0.214 131 G HA3 -0.147 3.808 3.960 -0.009 0.000 0.214 131 G C 1.326 176.472 174.900 0.410 0.000 1.136 131 G CA 0.854 46.150 45.100 0.327 0.000 0.789 131 G HN 0.689 nan 8.290 nan 0.000 0.536 132 T N -1.471 113.260 114.554 0.295 0.000 3.051 132 T HA -0.096 4.248 4.350 -0.009 0.000 0.269 132 T C 2.227 177.018 174.700 0.152 0.000 1.127 132 T CA 1.573 63.749 62.100 0.126 0.000 1.107 132 T CB -0.487 68.270 68.868 -0.186 0.000 0.898 132 T HN 0.111 nan 8.240 nan 0.000 0.517 133 T N 2.881 117.603 114.554 0.280 0.000 2.759 133 T HA -0.121 4.224 4.350 -0.009 0.000 0.269 133 T C 2.205 177.007 174.700 0.169 0.000 1.042 133 T CA 1.954 64.182 62.100 0.212 0.000 1.140 133 T CB -0.736 68.312 68.868 0.300 0.000 0.864 133 T HN 0.807 nan 8.240 nan 0.000 0.455 134 T N -1.305 113.399 114.554 0.251 0.000 3.107 134 T HA 0.137 4.481 4.350 -0.009 0.000 0.249 134 T C 1.397 176.165 174.700 0.113 0.000 1.096 134 T CA 0.061 62.288 62.100 0.211 0.000 1.012 134 T CB -0.347 68.643 68.868 0.203 0.000 0.977 134 T HN 0.346 nan 8.240 nan 0.000 0.527 135 Y N 1.687 122.057 120.300 0.116 0.000 2.347 135 Y HA 0.332 4.876 4.550 -0.010 0.000 0.294 135 Y C 1.499 177.448 175.900 0.083 0.000 1.117 135 Y CA 0.170 58.361 58.100 0.151 0.000 1.184 135 Y CB 0.181 38.771 38.460 0.216 0.000 1.047 135 Y HN 0.195 nan 8.280 nan 0.000 0.546 136 N N 0.305 119.065 118.700 0.100 0.000 2.660 136 N HA 0.156 4.890 4.740 -0.009 0.000 0.316 136 N C -2.200 173.262 175.510 -0.081 0.000 1.774 136 N CA -0.901 52.141 53.050 -0.014 0.000 0.946 136 N CB 0.488 38.886 38.487 -0.148 0.000 1.322 136 N HN 0.193 nan 8.380 nan 0.000 0.492 137 P HA -0.142 nan 4.420 nan 0.000 0.217 137 P C 0.898 178.081 177.300 -0.194 0.000 1.150 137 P CA 0.999 63.984 63.100 -0.192 0.000 0.832 137 P CB 0.705 32.226 31.700 -0.298 0.000 0.787 141 I N 2.258 122.744 120.570 -0.141 0.000 2.163 141 I HA -0.300 3.864 4.170 -0.009 0.000 0.243 141 I C 1.929 177.981 176.117 -0.107 0.000 1.085 141 I CA 1.948 63.178 61.300 -0.116 0.000 1.347 141 I CB -0.260 37.670 38.000 -0.117 0.000 1.044 141 I HN 0.289 nan 8.210 nan 0.000 0.408 142 D N 0.900 121.236 120.400 -0.108 0.000 2.117 142 D HA -0.139 4.496 4.640 -0.009 0.000 0.197 142 D C 2.256 178.399 176.300 -0.262 0.000 0.987 142 D CA 1.584 55.514 54.000 -0.116 0.000 0.829 142 D CB -0.278 40.480 40.800 -0.070 0.000 0.961 142 D HN 0.369 nan 8.370 nan 0.000 0.460 143 A N 0.544 123.227 122.820 -0.228 0.000 1.902 143 A HA -0.071 4.243 4.320 -0.009 0.000 0.217 143 A C 2.160 179.499 177.584 -0.408 0.000 1.181 143 A CA 0.924 52.800 52.037 -0.268 0.000 0.623 143 A CB -0.540 18.374 19.000 -0.142 0.000 0.818 143 A HN 0.240 nan 8.150 nan 0.000 0.443 144 L N -2.023 119.024 121.223 -0.294 0.000 2.607 144 L HA 0.178 4.512 4.340 -0.009 0.000 0.228 144 L C -0.048 176.755 176.870 -0.111 0.000 1.123 144 L CA -0.062 54.667 54.840 -0.184 0.000 0.890 144 L CB -0.573 41.441 42.059 -0.074 0.000 1.103 144 L HN 0.620 nan 8.230 nan 0.000 0.468 145 H N -0.653 118.412 119.070 -0.008 0.000 2.756 145 H HA -0.133 4.417 4.556 -0.009 0.000 0.315 145 H C -0.173 175.158 175.328 0.004 0.000 1.210 145 H CA -0.081 55.965 56.048 -0.002 0.000 1.150 145 H CB -1.961 27.800 29.762 -0.001 0.000 1.463 145 H HN 0.247 nan 8.280 nan 0.000 0.427 146 L N 2.160 123.419 121.223 0.059 0.000 2.315 146 L HA 0.284 4.618 4.340 -0.009 0.000 0.283 146 L C -1.418 175.493 176.870 0.068 0.000 1.089 146 L CA -1.750 53.126 54.840 0.060 0.000 0.833 146 L CB 0.307 42.384 42.059 0.031 0.000 1.170 146 L HN 0.119 nan 8.230 nan 0.000 0.442 147 P HA 0.120 nan 4.420 nan 0.000 0.302 147 P C -0.527 176.811 177.300 0.063 0.000 1.307 147 P CA -0.730 62.408 63.100 0.063 0.000 0.754 147 P CB 0.608 32.340 31.700 0.054 0.000 1.298 148 E N -0.251 119.969 120.200 0.034 0.000 2.442 148 E HA 0.049 4.393 4.350 -0.009 0.000 0.262 148 E C 0.189 176.775 176.600 -0.023 0.000 1.004 148 E CA 0.024 56.422 56.400 -0.004 0.000 0.928 148 E CB -0.342 29.341 29.700 -0.029 0.000 0.937 148 E HN 0.348 nan 8.360 nan 0.000 0.446 149 L N 1.386 122.510 121.223 -0.165 0.000 4.560 149 L HA -0.217 4.117 4.340 -0.009 0.000 0.415 149 L C -0.968 176.060 176.870 0.263 0.000 1.123 149 L CA -0.156 54.510 54.840 -0.289 0.000 0.991 149 L CB -1.789 40.194 42.059 -0.126 0.000 2.127 149 L HN 0.258 nan 8.230 nan 0.000 0.765 150 V N -0.051 120.071 119.914 0.347 0.000 2.531 150 V HA 0.652 4.767 4.120 -0.009 0.000 0.301 150 V C -0.621 175.774 176.094 0.502 0.000 1.034 150 V CA -0.415 62.132 62.300 0.413 0.000 0.865 150 V CB 2.245 34.200 31.823 0.220 0.000 0.995 150 V HN 0.143 nan 8.190 nan 0.000 0.424 151 F N 7.126 127.314 119.950 0.398 0.000 2.573 151 F HA 0.699 5.221 4.527 -0.010 0.000 0.316 151 F C -2.636 173.320 175.800 0.261 0.000 1.148 151 F CA -2.177 56.027 58.000 0.340 0.000 0.940 151 F CB 3.135 42.407 39.000 0.455 0.000 1.214 151 F HN 0.318 nan 8.300 nan 0.000 0.448 152 P HA 0.135 nan 4.420 nan 0.000 0.282 152 P C 0.119 177.614 177.300 0.324 0.000 1.274 152 P CA -0.010 63.155 63.100 0.107 0.000 0.770 152 P CB 1.404 33.078 31.700 -0.045 0.000 0.867 153 I N 1.704 122.489 120.570 0.358 0.000 2.522 153 I HA 0.117 4.281 4.170 -0.009 0.000 0.240 153 I C 1.404 177.698 176.117 0.294 0.000 1.078 153 I CA 1.380 62.891 61.300 0.351 0.000 1.422 153 I CB -0.736 37.408 38.000 0.239 0.000 1.188 153 I HN 0.346 nan 8.210 nan 0.000 0.442 154 T N 0.062 114.800 114.554 0.306 0.000 2.841 154 T HA 0.535 4.880 4.350 -0.009 0.000 0.296 154 T C -1.024 173.900 174.700 0.373 0.000 1.166 154 T CA -0.260 62.038 62.100 0.331 0.000 1.007 154 T CB 1.863 70.938 68.868 0.344 0.000 1.253 154 T HN 0.066 nan 8.240 nan 0.000 0.511 155 T N 1.744 116.485 114.554 0.312 0.000 2.861 155 T HA 0.672 5.017 4.350 -0.009 0.000 0.287 155 T C -1.163 173.608 174.700 0.120 0.000 1.003 155 T CA -0.509 61.699 62.100 0.180 0.000 0.977 155 T CB 1.508 70.379 68.868 0.006 0.000 0.996 155 T HN 0.462 nan 8.240 nan 0.000 0.448 156 V N 3.280 123.239 119.914 0.075 0.000 2.531 156 V HA 0.540 4.654 4.120 -0.009 0.000 0.301 156 V C 0.403 176.462 176.094 -0.059 0.000 1.034 156 V CA -1.002 61.284 62.300 -0.023 0.000 0.865 156 V CB 1.912 33.740 31.823 0.009 0.000 0.995 156 V HN 1.102 nan 8.190 nan 0.000 0.424 157 T N 2.500 117.010 114.554 -0.073 0.000 2.806 157 T HA 0.753 5.098 4.350 -0.009 0.000 0.290 157 T C -0.525 174.061 174.700 -0.190 0.000 0.966 157 T CA -0.540 61.475 62.100 -0.140 0.000 1.060 157 T CB 1.297 70.123 68.868 -0.070 0.000 0.927 157 T HN 0.409 nan 8.240 nan 0.000 0.485 158 V N 1.750 121.470 119.914 -0.324 0.000 2.789 158 V HA 0.973 5.088 4.120 -0.009 0.000 0.311 158 V C 0.511 176.305 176.094 -0.501 0.000 1.073 158 V CA -0.561 61.578 62.300 -0.268 0.000 0.921 158 V CB 1.525 33.328 31.823 -0.033 0.000 1.009 158 V HN 1.427 nan 8.190 nan 0.000 0.426 159 G N 1.263 109.840 108.800 -0.372 0.000 2.506 159 G HA2 0.521 4.476 3.960 -0.009 0.000 0.292 159 G HA3 0.521 4.476 3.960 -0.009 0.000 0.292 159 G C -2.141 172.764 174.900 0.008 0.000 1.425 159 G CA -0.729 44.251 45.100 -0.199 0.000 0.788 159 G HN 0.399 nan 8.290 nan 0.000 0.490 160 Y N 0.819 121.197 120.300 0.131 0.000 2.359 160 Y HA 0.379 4.923 4.550 -0.010 0.000 0.330 160 Y C -1.669 174.331 175.900 0.167 0.000 1.143 160 Y CA -1.274 56.894 58.100 0.113 0.000 1.318 160 Y CB 1.105 39.604 38.460 0.064 0.000 1.234 160 Y HN 0.168 nan 8.280 nan 0.000 0.522 161 P HA 0.098 nan 4.420 nan 0.000 0.268 161 P C -0.582 176.763 177.300 0.076 0.000 1.204 161 P CA 0.107 63.278 63.100 0.117 0.000 0.768 161 P CB 0.904 32.643 31.700 0.065 0.000 0.842 162 A N 2.964 125.781 122.820 -0.005 0.000 2.631 162 A HA 0.295 4.610 4.320 -0.009 0.000 0.294 162 A C 0.143 177.699 177.584 -0.047 0.000 1.156 162 A CA -0.123 51.907 52.037 -0.011 0.000 0.963 162 A CB -0.294 18.706 19.000 -0.001 0.000 1.202 162 A HN 0.612 nan 8.150 nan 0.000 0.523 163 E N -1.843 118.324 120.200 -0.054 0.000 2.390 163 E HA 0.603 4.947 4.350 -0.009 0.000 0.280 163 E C -1.262 175.317 176.600 -0.034 0.000 0.992 163 E CA -0.888 55.481 56.400 -0.052 0.000 0.790 163 E CB 1.169 30.820 29.700 -0.081 0.000 1.248 163 E HN -0.104 nan 8.360 nan 0.000 0.447 164 S N 2.261 117.946 115.700 -0.025 0.000 2.112 164 S HA 0.328 4.792 4.470 -0.009 0.000 0.151 164 S C -2.162 172.428 174.600 -0.016 0.000 1.723 164 S CA -0.873 57.318 58.200 -0.015 0.000 1.263 164 S CB 0.231 63.426 63.200 -0.008 0.000 1.194 164 S HN 0.459 nan 8.310 nan 0.000 0.419 165 P HA 0.285 nan 4.420 nan 0.000 0.274 165 P C -0.363 176.931 177.300 -0.009 0.000 1.246 165 P CA -0.585 62.504 63.100 -0.018 0.000 0.795 165 P CB 0.792 32.477 31.700 -0.024 0.000 1.006 166 K N 0.898 121.294 120.400 -0.007 0.000 2.295 166 K HA 0.049 4.364 4.320 -0.009 0.000 0.270 166 K C 0.328 176.930 176.600 0.003 0.000 1.011 166 K CA -0.299 55.989 56.287 0.000 0.000 0.953 166 K CB 0.436 32.937 32.500 0.001 0.000 0.956 166 K HN 0.417 nan 8.250 nan 0.000 0.477 167 Q N 2.337 122.144 119.800 0.010 0.000 2.352 167 Q HA 0.127 4.461 4.340 -0.009 0.000 0.260 167 Q C -0.314 175.700 176.000 0.023 0.000 0.976 167 Q CA -0.622 55.189 55.803 0.014 0.000 0.881 167 Q CB 1.093 29.840 28.738 0.015 0.000 1.235 167 Q HN 0.487 nan 8.270 nan 0.000 0.419 168 V N 1.560 121.487 119.914 0.022 0.000 3.036 168 V HA 0.299 4.413 4.120 -0.009 0.000 0.308 168 V C -0.067 176.056 176.094 0.049 0.000 1.070 168 V CA -0.716 61.601 62.300 0.028 0.000 1.056 168 V CB 1.337 33.170 31.823 0.018 0.000 1.084 168 V HN 0.966 nan 8.190 nan 0.000 0.471 169 D N 2.611 123.056 120.400 0.075 0.000 2.358 169 D HA 0.329 4.963 4.640 -0.009 0.000 0.244 169 D C -0.445 175.890 176.300 0.058 0.000 1.163 169 D CA -0.514 53.555 54.000 0.116 0.000 0.945 169 D CB 1.060 41.998 40.800 0.229 0.000 1.152 169 D HN 0.547 nan 8.370 nan 0.000 0.451 170 R N 0.041 120.561 120.500 0.032 0.000 2.837 170 R HA 0.433 4.767 4.340 -0.009 0.000 0.271 170 R C -0.213 176.054 176.300 -0.056 0.000 0.993 170 R CA -0.966 55.122 56.100 -0.019 0.000 0.931 170 R CB 1.430 31.710 30.300 -0.032 0.000 1.206 170 R HN 0.493 nan 8.270 nan 0.000 0.474 171 L N 2.502 123.657 121.223 -0.113 0.000 2.473 171 L HA 0.225 4.559 4.340 -0.009 0.000 0.268 171 L C -1.655 175.128 176.870 -0.146 0.000 1.215 171 L CA -1.543 53.187 54.840 -0.184 0.000 0.823 171 L CB 0.041 41.935 42.059 -0.275 0.000 1.099 171 L HN 0.218 nan 8.230 nan 0.000 0.483 172 P HA -0.036 nan 4.420 nan 0.000 0.265 172 P C 0.858 178.088 177.300 -0.116 0.000 1.193 172 P CA 0.051 63.074 63.100 -0.128 0.000 0.765 172 P CB 0.374 32.004 31.700 -0.117 0.000 0.823 173 I N 1.188 121.698 120.570 -0.101 0.000 2.567 173 I HA -0.197 3.967 4.170 -0.009 0.000 0.257 173 I C 1.411 177.463 176.117 -0.108 0.000 1.184 173 I CA 1.185 62.429 61.300 -0.093 0.000 1.451 173 I CB -0.661 37.292 38.000 -0.078 0.000 1.089 173 I HN 0.233 nan 8.210 nan 0.000 0.441 174 E N 2.181 122.314 120.200 -0.111 0.000 2.333 174 E HA -0.122 4.223 4.350 -0.009 0.000 0.198 174 E C 1.988 178.506 176.600 -0.137 0.000 1.007 174 E CA 1.283 57.605 56.400 -0.131 0.000 0.845 174 E CB -0.773 28.864 29.700 -0.105 0.000 0.766 174 E HN 0.649 nan 8.360 nan 0.000 0.507 175 G N 0.478 109.217 108.800 -0.101 0.000 2.939 175 G HA2 0.103 4.057 3.960 -0.009 0.000 0.210 175 G HA3 0.103 4.057 3.960 -0.009 0.000 0.210 175 G C 1.373 176.253 174.900 -0.033 0.000 1.160 175 G CA -0.079 44.996 45.100 -0.041 0.000 0.770 175 G HN 0.129 nan 8.290 nan 0.000 0.543 176 I N 0.239 120.754 120.570 -0.092 0.000 3.565 176 I HA 0.332 4.496 4.170 -0.009 0.000 0.287 176 I C 0.847 176.933 176.117 -0.051 0.000 1.193 176 I CA -0.016 61.270 61.300 -0.023 0.000 1.402 176 I CB -0.338 37.649 38.000 -0.021 0.000 1.284 176 I HN -0.047 nan 8.210 nan 0.000 0.454 177 I N 2.489 122.971 120.570 -0.146 0.000 2.441 177 I HA 0.093 4.258 4.170 -0.009 0.000 0.287 177 I C -0.029 175.886 176.117 -0.336 0.000 1.049 177 I CA 0.090 61.315 61.300 -0.125 0.000 1.381 177 I CB 0.448 38.386 38.000 -0.105 0.000 1.409 177 I HN 0.100 nan 8.210 nan 0.000 0.523 178 H N 5.638 124.624 119.070 -0.140 0.000 2.529 178 H HA 0.330 4.880 4.556 -0.010 0.000 0.348 178 H C -0.857 174.363 175.328 -0.179 0.000 1.079 178 H CA -0.720 55.193 56.048 -0.226 0.000 1.198 178 H CB 1.634 31.295 29.762 -0.169 0.000 1.521 178 H HN 0.548 nan 8.280 nan 0.000 0.514 179 E N 3.145 123.226 120.200 -0.199 0.000 2.105 179 E HA 0.017 4.361 4.350 -0.009 0.000 0.285 179 E C 0.080 176.696 176.600 0.027 0.000 1.055 179 E CA -0.165 56.176 56.400 -0.097 0.000 0.843 179 E CB 0.749 30.367 29.700 -0.138 0.000 1.067 179 E HN 0.621 nan 8.360 nan 0.000 0.398 180 E N 0.082 120.319 120.200 0.062 0.000 4.979 180 E HA -0.226 4.119 4.350 -0.009 0.000 0.189 180 E C 0.038 176.709 176.600 0.118 0.000 1.006 180 E CA 1.907 58.358 56.400 0.086 0.000 2.188 180 E CB -1.341 28.408 29.700 0.081 0.000 1.757 180 E HN 0.599 nan 8.360 nan 0.000 0.479 181 S N -1.092 114.731 115.700 0.205 0.000 2.607 181 S HA 0.589 5.054 4.470 -0.009 0.000 0.273 181 S C -0.805 173.992 174.600 0.328 0.000 1.148 181 S CA -0.861 57.456 58.200 0.195 0.000 0.833 181 S CB 1.919 65.186 63.200 0.112 0.000 1.130 181 S HN 0.208 nan 8.310 nan 0.000 0.470 182 Y N 1.759 122.081 120.300 0.038 0.000 2.465 182 Y HA 0.319 4.863 4.550 -0.009 0.000 0.331 182 Y C -0.174 175.798 175.900 0.121 0.000 1.102 182 Y CA 0.608 58.653 58.100 -0.091 0.000 1.358 182 Y CB 0.235 38.538 38.460 -0.261 0.000 1.213 182 Y HN 0.761 nan 8.280 nan 0.000 0.525 183 H N 4.010 123.062 119.070 -0.030 0.000 2.641 183 H HA 0.181 4.732 4.556 -0.008 0.000 0.295 183 H C -0.455 174.661 175.328 -0.353 0.000 1.070 183 H CA -0.829 55.156 56.048 -0.105 0.000 1.257 183 H CB 0.399 30.089 29.762 -0.119 0.000 1.393 183 H HN 0.619 nan 8.280 nan 0.000 0.464 184 D N 1.747 122.105 120.400 -0.070 0.000 2.372 184 D HA 0.001 4.635 4.640 -0.009 0.000 0.243 184 D C -0.556 175.620 176.300 -0.206 0.000 1.121 184 D CA -0.106 53.855 54.000 -0.065 0.000 0.898 184 D CB 0.517 41.393 40.800 0.127 0.000 1.202 184 D HN 0.341 nan 8.370 nan 0.000 0.428 185 Y N 1.076 121.471 120.300 0.159 0.000 2.359 185 Y HA 0.224 4.768 4.550 -0.010 0.000 0.334 185 Y C 1.274 177.228 175.900 0.090 0.000 1.058 185 Y CA -0.670 57.495 58.100 0.109 0.000 1.244 185 Y CB 0.600 39.133 38.460 0.121 0.000 1.187 185 Y HN 0.191 nan 8.280 nan 0.000 0.510 186 T N -1.361 113.310 114.554 0.194 0.000 2.847 186 T HA 0.515 4.859 4.350 -0.009 0.000 0.279 186 T C 1.320 176.103 174.700 0.139 0.000 0.984 186 T CA -0.369 61.810 62.100 0.132 0.000 0.988 186 T CB 1.471 70.391 68.868 0.087 0.000 1.040 186 T HN 0.727 nan 8.240 nan 0.000 0.528 187 A N -0.042 122.837 122.820 0.097 0.000 1.940 187 A HA -0.094 4.220 4.320 -0.009 0.000 0.219 187 A C 2.277 179.910 177.584 0.082 0.000 1.176 187 A CA 1.940 54.025 52.037 0.080 0.000 0.631 187 A CB -1.157 17.876 19.000 0.055 0.000 0.814 187 A HN 1.041 nan 8.150 nan 0.000 0.446 188 E N -0.182 120.064 120.200 0.077 0.000 2.077 188 E HA -0.240 4.105 4.350 -0.009 0.000 0.193 188 E C 1.297 177.952 176.600 0.091 0.000 0.989 188 E CA 1.370 57.814 56.400 0.072 0.000 0.800 188 E CB -0.134 29.600 29.700 0.057 0.000 0.746 188 E HN 0.556 nan 8.360 nan 0.000 0.452 189 D N 0.721 121.192 120.400 0.118 0.000 2.104 189 D HA -0.185 4.450 4.640 -0.009 0.000 0.194 189 D C 2.022 178.421 176.300 0.165 0.000 0.994 189 D CA 0.873 54.965 54.000 0.154 0.000 0.830 189 D CB -0.213 40.735 40.800 0.245 0.000 0.959 189 D HN 0.248 nan 8.370 nan 0.000 0.452 190 I N 1.637 122.312 120.570 0.175 0.000 2.163 190 I HA -0.233 3.931 4.170 -0.009 0.000 0.243 190 I C 1.991 178.238 176.117 0.217 0.000 1.085 190 I CA 1.099 62.515 61.300 0.193 0.000 1.347 190 I CB -1.008 37.051 38.000 0.098 0.000 1.044 190 I HN 0.048 nan 8.210 nan 0.000 0.408 191 N N 0.589 119.371 118.700 0.136 0.000 2.120 191 N HA -0.209 4.526 4.740 -0.009 0.000 0.188 191 N C 2.007 177.589 175.510 0.120 0.000 1.024 191 N CA 1.125 54.246 53.050 0.118 0.000 0.852 191 N CB -0.351 38.184 38.487 0.079 0.000 1.003 191 N HN 0.388 nan 8.380 nan 0.000 0.424 192 R N 0.866 121.425 120.500 0.099 0.000 2.066 192 R HA 0.035 4.369 4.340 -0.009 0.000 0.232 192 R C 2.308 178.641 176.300 0.055 0.000 1.131 192 R CA 0.761 56.903 56.100 0.070 0.000 0.955 192 R CB -0.165 30.168 30.300 0.054 0.000 0.851 192 R HN 0.141 nan 8.270 nan 0.000 0.432 193 L N -0.812 120.441 121.223 0.049 0.000 2.093 193 L HA -0.166 4.168 4.340 -0.009 0.000 0.208 193 L C 1.643 178.404 176.870 -0.183 0.000 1.085 193 L CA 1.268 56.058 54.840 -0.084 0.000 0.755 193 L CB -0.251 41.720 42.059 -0.147 0.000 0.904 193 L HN 0.255 nan 8.230 nan 0.000 0.435 194 Y N -1.121 119.191 120.300 0.020 0.000 2.482 194 Y HA 0.166 4.711 4.550 -0.008 0.000 0.270 194 Y C 2.302 178.234 175.900 0.052 0.000 1.152 194 Y CA 0.237 58.356 58.100 0.031 0.000 1.292 194 Y CB -0.311 38.154 38.460 0.008 0.000 1.070 194 Y HN 0.068 nan 8.280 nan 0.000 0.528 195 A N 0.193 123.112 122.820 0.165 0.000 1.873 195 A HA -0.321 3.994 4.320 -0.009 0.000 0.218 195 A C 1.965 179.621 177.584 0.119 0.000 1.193 195 A CA 2.181 54.294 52.037 0.127 0.000 0.629 195 A CB -1.308 17.756 19.000 0.107 0.000 0.826 195 A HN 0.576 nan 8.150 nan 0.000 0.447 196 Y N 0.598 120.909 120.300 0.020 0.000 2.128 196 Y HA -0.235 4.310 4.550 -0.008 0.000 0.284 196 Y C 2.427 178.342 175.900 0.025 0.000 1.154 196 Y CA 2.479 60.585 58.100 0.010 0.000 1.149 196 Y CB -0.325 38.125 38.460 -0.018 0.000 0.976 196 Y HN 0.348 nan 8.280 nan 0.000 0.505 197 K N 0.355 120.775 120.400 0.033 0.000 2.074 197 K HA -0.249 4.066 4.320 -0.009 0.000 0.209 197 K C 1.825 178.409 176.600 -0.028 0.000 1.048 197 K CA 2.188 58.469 56.287 -0.011 0.000 0.926 197 K CB -0.241 32.331 32.500 0.120 0.000 0.713 197 K HN 0.517 nan 8.250 nan 0.000 0.444 198 E N -0.025 120.196 120.200 0.035 0.000 2.274 198 E HA -0.104 4.241 4.350 -0.009 0.000 0.194 198 E C 1.850 178.439 176.600 -0.018 0.000 0.996 198 E CA 1.123 57.548 56.400 0.041 0.000 0.840 198 E CB 0.125 29.870 29.700 0.076 0.000 0.772 198 E HN 0.433 nan 8.360 nan 0.000 0.491 199 S N 0.381 116.029 115.700 -0.087 0.000 2.489 199 S HA 0.012 4.477 4.470 -0.009 0.000 0.228 199 S C 0.969 175.484 174.600 -0.142 0.000 0.995 199 S CA -0.101 58.036 58.200 -0.104 0.000 0.934 199 S CB -0.222 62.901 63.200 -0.128 0.000 0.771 199 S HN 0.048 nan 8.310 nan 0.000 0.522 200 L N 2.136 123.238 121.223 -0.202 0.000 2.416 200 L HA 0.249 4.583 4.340 -0.009 0.000 0.272 200 L C -1.492 175.332 176.870 -0.076 0.000 1.161 200 L CA -1.806 52.924 54.840 -0.184 0.000 0.845 200 L CB 0.491 42.418 42.059 -0.221 0.000 1.119 200 L HN 0.039 nan 8.230 nan 0.000 0.464 201 P HA -0.168 nan 4.420 nan 0.000 0.216 201 P C 0.947 178.247 177.300 -0.001 0.000 1.150 201 P CA 1.085 64.173 63.100 -0.020 0.000 0.837 201 P CB 0.281 31.971 31.700 -0.017 0.000 0.786 202 E N -0.593 119.600 120.200 -0.011 0.000 2.097 202 E HA -0.193 4.151 4.350 -0.009 0.000 0.196 202 E C 1.857 178.481 176.600 0.041 0.000 1.000 202 E CA 1.267 57.665 56.400 -0.004 0.000 0.804 202 E CB -0.927 28.749 29.700 -0.040 0.000 0.740 202 E HN 0.283 nan 8.360 nan 0.000 0.454 203 N N 0.460 119.190 118.700 0.049 0.000 2.171 203 N HA -0.066 4.669 4.740 -0.009 0.000 0.184 203 N C 1.451 177.050 175.510 0.148 0.000 1.021 203 N CA 0.885 54.015 53.050 0.134 0.000 0.854 203 N CB -0.064 38.490 38.487 0.112 0.000 0.994 203 N HN 0.152 nan 8.380 nan 0.000 0.426 204 K N 0.595 121.041 120.400 0.076 0.000 2.097 204 K HA -0.098 4.217 4.320 -0.009 0.000 0.206 204 K C 1.909 178.546 176.600 0.063 0.000 1.049 204 K CA 0.686 57.006 56.287 0.055 0.000 0.933 204 K CB -0.166 32.349 32.500 0.024 0.000 0.717 204 K HN 0.016 nan 8.250 nan 0.000 0.442 205 L N 0.406 121.673 121.223 0.075 0.000 2.056 205 L HA -0.109 4.225 4.340 -0.009 0.000 0.207 205 L C 2.006 178.953 176.870 0.128 0.000 1.078 205 L CA 1.455 56.340 54.840 0.075 0.000 0.749 205 L CB -0.521 41.575 42.059 0.061 0.000 0.901 205 L HN 0.045 nan 8.230 nan 0.000 0.433 206 F N 0.146 120.078 119.950 -0.031 0.000 2.126 206 F HA -0.238 4.284 4.527 -0.008 0.000 0.299 206 F C 2.230 177.994 175.800 -0.059 0.000 1.096 206 F CA 1.739 59.708 58.000 -0.052 0.000 1.255 206 F CB -0.379 38.592 39.000 -0.049 0.000 0.997 206 F HN 0.091 nan 8.300 nan 0.000 0.479 207 I N -0.317 120.250 120.570 -0.004 0.000 2.202 207 I HA -0.246 3.918 4.170 -0.009 0.000 0.242 207 I C 2.582 178.641 176.117 -0.097 0.000 1.091 207 I CA 1.593 62.833 61.300 -0.100 0.000 1.368 207 I CB -0.615 37.378 38.000 -0.013 0.000 1.058 207 I HN 0.146 nan 8.210 nan 0.000 0.410 208 E N 1.666 121.842 120.200 -0.041 0.000 2.051 208 E HA -0.268 4.077 4.350 -0.009 0.000 0.192 208 E C 1.893 178.460 176.600 -0.056 0.000 0.991 208 E CA 1.720 58.098 56.400 -0.038 0.000 0.799 208 E CB -0.055 29.638 29.700 -0.011 0.000 0.748 208 E HN 0.674 nan 8.360 nan 0.000 0.449 209 E N -0.544 119.625 120.200 -0.052 0.000 2.478 209 E HA -0.086 4.258 4.350 -0.009 0.000 0.198 209 E C 1.082 177.613 176.600 -0.114 0.000 1.046 209 E CA 0.504 56.869 56.400 -0.057 0.000 0.870 209 E CB -0.079 29.613 29.700 -0.014 0.000 0.818 209 E HN 0.100 nan 8.360 nan 0.000 0.527 210 N N 0.672 119.265 118.700 -0.179 0.000 2.187 210 N HA -0.005 4.729 4.740 -0.009 0.000 0.212 210 N C -0.410 175.000 175.510 -0.166 0.000 1.152 210 N CA 0.105 53.018 53.050 -0.229 0.000 0.872 210 N CB 0.782 39.020 38.487 -0.415 0.000 1.025 210 N HN 0.086 nan 8.380 nan 0.000 0.514 211 Q N -0.301 119.427 119.800 -0.119 0.000 2.494 211 Q HA -0.161 4.173 4.340 -0.009 0.000 0.272 211 Q C -0.491 175.459 176.000 -0.084 0.000 1.145 211 Q CA 1.099 56.850 55.803 -0.087 0.000 0.943 211 Q CB -1.453 27.239 28.738 -0.076 0.000 1.338 211 Q HN 0.310 nan 8.270 nan 0.000 0.492 212 K N -0.028 120.314 120.400 -0.098 0.000 2.280 212 K HA 0.457 4.771 4.320 -0.009 0.000 0.234 212 K C 1.238 177.806 176.600 -0.054 0.000 1.028 212 K CA -0.564 55.674 56.287 -0.082 0.000 0.882 212 K CB 0.717 33.149 32.500 -0.113 0.000 1.194 212 K HN 0.047 nan 8.250 nan 0.000 0.458 213 E N 0.048 120.226 120.200 -0.036 0.000 2.290 213 E HA 0.004 4.348 4.350 -0.009 0.000 0.197 213 E C 0.068 176.663 176.600 -0.008 0.000 0.948 213 E CA 0.382 56.770 56.400 -0.019 0.000 0.895 213 E CB 0.783 30.474 29.700 -0.014 0.000 0.865 213 E HN 0.717 nan 8.360 nan 0.000 0.486 214 T N -1.988 112.563 114.554 -0.005 0.000 2.916 214 T HA 0.264 4.609 4.350 -0.009 0.000 0.292 214 T C 0.653 175.375 174.700 0.037 0.000 1.055 214 T CA -0.832 61.278 62.100 0.017 0.000 1.009 214 T CB 1.930 70.806 68.868 0.014 0.000 1.118 214 T HN -0.070 nan 8.240 nan 0.000 0.497 215 L N 1.863 123.138 121.223 0.087 0.000 1.989 215 L HA 0.201 4.535 4.340 -0.009 0.000 0.211 215 L C -0.943 176.092 176.870 0.276 0.000 1.071 215 L CA 1.768 56.720 54.840 0.186 0.000 0.749 215 L CB -1.552 40.654 42.059 0.245 0.000 0.890 215 L HN 0.556 nan 8.230 nan 0.000 0.431 216 P HA -0.200 nan 4.420 nan 0.000 0.217 216 P C 1.426 178.844 177.300 0.197 0.000 1.148 216 P CA 1.440 64.669 63.100 0.215 0.000 0.828 216 P CB -0.079 31.642 31.700 0.034 0.000 0.783 217 Q N -0.944 118.909 119.800 0.089 0.000 2.170 217 Q HA -0.099 4.235 4.340 -0.009 0.000 0.203 217 Q C 1.971 177.958 176.000 -0.022 0.000 0.976 217 Q CA 1.099 56.920 55.803 0.029 0.000 0.858 217 Q CB -0.566 28.165 28.738 -0.012 0.000 0.907 217 Q HN 0.150 nan 8.270 nan 0.000 0.433 218 V N -0.006 119.855 119.914 -0.088 0.000 2.358 218 V HA -0.227 3.887 4.120 -0.009 0.000 0.246 218 V C 1.707 177.631 176.094 -0.284 0.000 1.047 218 V CA 1.666 63.759 62.300 -0.344 0.000 1.035 218 V CB -0.545 30.836 31.823 -0.736 0.000 0.658 218 V HN 0.272 nan 8.190 nan 0.000 0.452 219 F N 1.279 121.245 119.950 0.028 0.000 2.146 219 F HA -0.164 4.358 4.527 -0.009 0.000 0.298 219 F C 2.816 178.684 175.800 0.113 0.000 1.096 219 F CA 1.867 59.946 58.000 0.131 0.000 1.275 219 F CB -1.091 38.051 39.000 0.237 0.000 1.008 219 F HN 0.290 nan 8.300 nan 0.000 0.480 220 T N -3.264 111.439 114.554 0.247 0.000 2.942 220 T HA -0.077 4.267 4.350 -0.009 0.000 0.265 220 T C 1.315 176.064 174.700 0.081 0.000 1.062 220 T CA 1.425 63.622 62.100 0.162 0.000 1.139 220 T CB -0.323 68.613 68.868 0.114 0.000 0.883 220 T HN 0.051 nan 8.240 nan 0.000 0.468 221 D N 0.354 120.767 120.400 0.022 0.000 2.301 221 D HA 0.207 4.841 4.640 -0.009 0.000 0.206 221 D C 1.968 178.230 176.300 -0.064 0.000 0.979 221 D CA 0.346 54.332 54.000 -0.023 0.000 0.874 221 D CB 0.424 41.197 40.800 -0.045 0.000 0.968 221 D HN 0.400 nan 8.370 nan 0.000 0.510 222 V N -0.072 119.776 119.914 -0.110 0.000 3.054 222 V HA 0.096 4.211 4.120 -0.009 0.000 0.227 222 V C 2.164 178.136 176.094 -0.203 0.000 1.252 222 V CA 0.091 62.289 62.300 -0.170 0.000 1.279 222 V CB 0.302 31.973 31.823 -0.254 0.000 1.118 222 V HN -0.089 nan 8.190 nan 0.000 0.504 223 R N 0.059 120.391 120.500 -0.280 0.000 2.057 223 R HA 0.040 4.375 4.340 -0.009 0.000 0.229 223 R C 0.065 176.054 176.300 -0.518 0.000 1.136 223 R CA 1.239 57.027 56.100 -0.519 0.000 0.952 223 R CB -0.204 29.636 30.300 -0.767 0.000 0.848 223 R HN 0.524 nan 8.270 nan 0.000 0.430 224 Y N 0.763 121.161 120.300 0.162 0.000 2.592 224 Y HA 0.181 4.726 4.550 -0.009 0.000 0.354 224 Y C -0.031 175.965 175.900 0.161 0.000 1.063 224 Y CA -1.090 57.136 58.100 0.210 0.000 1.205 224 Y CB 0.710 39.330 38.460 0.267 0.000 1.106 224 Y HN -0.050 nan 8.280 nan 0.000 0.649 225 T N -3.078 111.606 114.554 0.217 0.000 2.882 225 T HA 0.197 4.541 4.350 -0.009 0.000 0.287 225 T C 1.388 176.178 174.700 0.151 0.000 1.014 225 T CA -0.689 61.497 62.100 0.144 0.000 1.049 225 T CB 1.821 70.733 68.868 0.074 0.000 1.001 225 T HN 0.605 nan 8.240 nan 0.000 0.525 226 K N 1.246 121.713 120.400 0.112 0.000 2.009 226 K HA -0.157 4.157 4.320 -0.009 0.000 0.210 226 K C 2.230 178.892 176.600 0.103 0.000 1.049 226 K CA 1.500 57.846 56.287 0.099 0.000 0.929 226 K CB -0.187 32.356 32.500 0.072 0.000 0.714 226 K HN 0.649 nan 8.250 nan 0.000 0.440 227 K N 0.339 120.793 120.400 0.090 0.000 2.032 227 K HA -0.170 4.144 4.320 -0.009 0.000 0.209 227 K C 1.861 178.544 176.600 0.139 0.000 1.048 227 K CA 1.995 58.340 56.287 0.097 0.000 0.927 227 K CB -0.160 32.376 32.500 0.060 0.000 0.712 227 K HN 0.251 nan 8.250 nan 0.000 0.441 228 D N 0.429 120.911 120.400 0.137 0.000 2.117 228 D HA -0.130 4.505 4.640 -0.009 0.000 0.197 228 D C 1.639 178.083 176.300 0.240 0.000 0.987 228 D CA 0.956 55.073 54.000 0.194 0.000 0.829 228 D CB -0.423 40.508 40.800 0.218 0.000 0.961 228 D HN 0.135 nan 8.370 nan 0.000 0.460 229 N N 0.935 119.754 118.700 0.199 0.000 2.104 229 N HA -0.141 4.594 4.740 -0.009 0.000 0.190 229 N C 1.661 177.239 175.510 0.113 0.000 1.024 229 N CA 0.820 53.958 53.050 0.147 0.000 0.853 229 N CB -0.200 38.368 38.487 0.135 0.000 1.008 229 N HN 0.440 nan 8.380 nan 0.000 0.424 230 E N -0.395 119.881 120.200 0.127 0.000 2.047 230 E HA -0.072 4.273 4.350 -0.009 0.000 0.191 230 E C 0.638 177.309 176.600 0.118 0.000 0.987 230 E CA 0.124 56.584 56.400 0.100 0.000 0.799 230 E CB -0.080 29.677 29.700 0.095 0.000 0.752 230 E HN 0.219 nan 8.360 nan 0.000 0.449 234 E N 2.366 122.501 120.200 -0.110 0.000 2.072 234 E HA -0.031 4.313 4.350 -0.009 0.000 0.191 234 E C 1.660 178.151 176.600 -0.182 0.000 0.985 234 E CA 1.203 57.511 56.400 -0.154 0.000 0.801 234 E CB -0.485 29.092 29.700 -0.205 0.000 0.750 234 E HN 0.469 nan 8.360 nan 0.000 0.452 235 N N 0.751 119.307 118.700 -0.241 0.000 2.149 235 N HA -0.165 4.569 4.740 -0.009 0.000 0.188 235 N C 1.740 177.220 175.510 -0.049 0.000 1.019 235 N CA 0.643 53.590 53.050 -0.172 0.000 0.857 235 N CB -0.213 38.200 38.487 -0.123 0.000 0.997 235 N HN 0.039 nan 8.380 nan 0.000 0.426 236 L N 0.443 121.643 121.223 -0.038 0.000 2.046 236 L HA 0.011 4.346 4.340 -0.009 0.000 0.208 236 L C 1.925 178.754 176.870 -0.068 0.000 1.077 236 L CA 1.424 56.257 54.840 -0.012 0.000 0.747 236 L CB -0.679 41.350 42.059 -0.049 0.000 0.896 236 L HN 0.300 nan 8.230 nan 0.000 0.432 237 L N -0.971 120.201 121.223 -0.085 0.000 2.056 237 L HA -0.225 4.109 4.340 -0.009 0.000 0.207 237 L C 2.561 179.399 176.870 -0.054 0.000 1.078 237 L CA 1.352 56.140 54.840 -0.087 0.000 0.749 237 L CB -0.588 41.426 42.059 -0.075 0.000 0.901 237 L HN 0.209 nan 8.230 nan 0.000 0.433 238 K N -0.283 120.090 120.400 -0.045 0.000 2.032 238 K HA -0.158 4.157 4.320 -0.009 0.000 0.209 238 K C 1.995 178.609 176.600 0.023 0.000 1.048 238 K CA 1.414 57.688 56.287 -0.022 0.000 0.927 238 K CB -0.264 32.210 32.500 -0.043 0.000 0.712 238 K HN 0.120 nan 8.250 nan 0.000 0.441 239 V N 1.562 121.516 119.914 0.066 0.000 2.453 239 V HA -0.168 3.946 4.120 -0.009 0.000 0.247 239 V C 2.159 178.404 176.094 0.253 0.000 1.048 239 V CA 1.272 63.666 62.300 0.156 0.000 1.049 239 V CB -0.363 31.579 31.823 0.198 0.000 0.672 239 V HN 0.255 nan 8.190 nan 0.000 0.457 240 L N -0.152 121.156 121.223 0.141 0.000 2.083 240 L HA -0.186 4.149 4.340 -0.009 0.000 0.209 240 L C 2.733 179.652 176.870 0.081 0.000 1.083 240 L CA 1.824 56.666 54.840 0.004 0.000 0.752 240 L CB -0.502 41.351 42.059 -0.344 0.000 0.899 240 L HN 0.278 nan 8.230 nan 0.000 0.433 241 R N 0.222 120.744 120.500 0.036 0.000 2.073 241 R HA -0.204 4.130 4.340 -0.009 0.000 0.234 241 R C 2.438 178.760 176.300 0.038 0.000 1.134 241 R CA 1.574 57.690 56.100 0.026 0.000 0.952 241 R CB -0.133 30.169 30.300 0.004 0.000 0.850 241 R HN 0.105 nan 8.270 nan 0.000 0.433 242 R N -0.172 120.360 120.500 0.053 0.000 2.120 242 R HA -0.074 4.260 4.340 -0.009 0.000 0.234 242 R C 1.630 177.964 176.300 0.057 0.000 1.123 242 R CA 1.496 57.624 56.100 0.046 0.000 0.975 242 R CB 0.156 30.485 30.300 0.048 0.000 0.866 242 R HN 0.267 nan 8.270 nan 0.000 0.446 243 Q N -0.942 118.927 119.800 0.114 0.000 2.365 243 Q HA 0.161 4.495 4.340 -0.009 0.000 0.203 243 Q C 0.651 176.625 176.000 -0.043 0.000 0.929 243 Q CA 0.771 56.646 55.803 0.119 0.000 0.948 243 Q CB 1.136 30.084 28.738 0.350 0.000 1.043 243 Q HN 0.541 nan 8.270 nan 0.000 0.505 244 G N 0.691 109.464 108.800 -0.046 0.000 2.160 244 G HA2 -0.280 3.674 3.960 -0.009 0.000 0.251 244 G HA3 -0.280 3.674 3.960 -0.009 0.000 0.251 244 G C -0.119 174.668 174.900 -0.189 0.000 1.008 244 G CA 0.089 45.111 45.100 -0.129 0.000 0.724 244 G HN 0.250 nan 8.290 nan 0.000 0.514 247 D N 0.000 120.401 120.400 0.001 0.000 6.856 247 D HA 0.000 4.634 4.640 -0.009 0.000 0.175 247 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 247 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683