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 2q2v_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLKGKTALVT GSTSGIGLGI AQVLARAGAN IVLNGFGDPA PALAEIARHG DATA SEQUENCE VKAVHHPADL SDVAQIEALF ALAEREFGGV DILVNNAGIQ HVAPVEQFPL DATA SEQUENCE ESWDKIIALN LSAVFHGTRL ALPGMRARNW GRIINIASVH GLVGSTGKAA DATA SEQUENCE YVAAKHGVVG LTKVVGLETA TSNVTCNAIC PGWVLTPLVQ KQIDDRAANG DATA SEQUENCE GDPLQAQHDL LAEKQPSLAF VTPEHLGELV LFLCSEAGSQ VRGAAWNVDG DATA SEQUENCE GWLAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.659 174.700 -0.068 0.000 1.109 2 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 2 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 3 L N 1.514 122.695 121.223 -0.069 0.000 2.965 3 L HA 0.451 4.792 4.340 0.002 0.000 0.254 3 L C 0.222 177.024 176.870 -0.113 0.000 1.220 3 L CA -0.441 54.339 54.840 -0.100 0.000 1.023 3 L CB 0.253 42.274 42.059 -0.064 0.000 1.355 3 L HN 0.056 nan 8.230 nan 0.000 0.545 4 K N 1.480 121.822 120.400 -0.097 0.000 2.511 4 K HA 0.194 4.515 4.320 0.002 0.000 0.280 4 K C 1.200 177.729 176.600 -0.118 0.000 1.008 4 K CA 1.281 57.514 56.287 -0.090 0.000 1.050 4 K CB 0.269 32.728 32.500 -0.068 0.000 0.889 4 K HN 0.282 nan 8.250 nan 0.000 0.484 5 G N 2.797 111.532 108.800 -0.109 0.000 2.176 5 G HA2 -0.216 3.745 3.960 0.002 0.000 0.253 5 G HA3 -0.216 3.745 3.960 0.002 0.000 0.253 5 G C -0.273 174.540 174.900 -0.145 0.000 0.979 5 G CA 0.310 45.340 45.100 -0.116 0.000 0.641 5 G HN 0.550 nan 8.290 nan 0.000 0.530 6 K N 0.647 120.949 120.400 -0.162 0.000 2.095 6 K HA 0.704 5.025 4.320 0.002 0.000 0.252 6 K C -0.289 176.212 176.600 -0.164 0.000 0.977 6 K CA -0.215 55.978 56.287 -0.157 0.000 0.900 6 K CB 1.384 33.790 32.500 -0.156 0.000 1.060 6 K HN 0.106 nan 8.250 nan 0.000 0.449 7 T N 0.693 115.162 114.554 -0.143 0.000 2.812 7 T HA 0.551 4.902 4.350 0.002 0.000 0.282 7 T C -0.798 173.834 174.700 -0.114 0.000 0.990 7 T CA -0.672 61.285 62.100 -0.239 0.000 0.960 7 T CB 1.511 70.205 68.868 -0.290 0.000 0.948 7 T HN 0.575 nan 8.240 nan 0.000 0.438 8 A N 3.401 126.145 122.820 -0.127 0.000 2.330 8 A HA 0.821 5.142 4.320 0.002 0.000 0.327 8 A C -0.746 176.802 177.584 -0.060 0.000 1.155 8 A CA -0.725 51.281 52.037 -0.051 0.000 0.803 8 A CB 0.782 19.764 19.000 -0.030 0.000 1.208 8 A HN 0.873 nan 8.150 nan 0.000 0.477 9 L N 3.505 124.704 121.223 -0.041 0.000 2.296 9 L HA 0.708 5.049 4.340 0.002 0.000 0.286 9 L C -1.343 175.500 176.870 -0.045 0.000 1.023 9 L CA -0.572 54.224 54.840 -0.074 0.000 0.812 9 L CB 1.524 43.478 42.059 -0.176 0.000 1.223 9 L HN 0.430 nan 8.230 nan 0.000 0.421 10 V N 3.299 123.191 119.914 -0.037 0.000 2.407 10 V HA 0.356 4.477 4.120 0.002 0.000 0.291 10 V C 0.326 176.406 176.094 -0.023 0.000 1.018 10 V CA -0.579 61.712 62.300 -0.016 0.000 0.842 10 V CB 1.696 33.518 31.823 -0.002 0.000 0.996 10 V HN 0.859 nan 8.190 nan 0.000 0.426 11 T N 0.831 115.375 114.554 -0.017 0.000 2.913 11 T HA 0.506 4.857 4.350 0.002 0.000 0.297 11 T C 1.029 175.710 174.700 -0.031 0.000 1.029 11 T CA 0.405 62.491 62.100 -0.023 0.000 1.104 11 T CB 1.269 70.137 68.868 0.001 0.000 0.964 11 T HN 2.020 nan 8.240 nan 0.000 0.532 12 G N 1.616 110.380 108.800 -0.060 0.000 2.338 12 G HA2 -0.218 3.743 3.960 0.002 0.000 0.296 12 G HA3 -0.218 3.743 3.960 0.002 0.000 0.296 12 G C 0.403 175.277 174.900 -0.044 0.000 1.040 12 G CA 0.259 45.304 45.100 -0.091 0.000 1.004 12 G HN 1.731 nan 8.290 nan 0.000 0.509 13 S N -1.743 113.951 115.700 -0.011 0.000 2.663 13 S HA 0.286 4.757 4.470 0.002 0.000 0.243 13 S C 1.638 176.258 174.600 0.034 0.000 1.009 13 S CA 0.867 59.075 58.200 0.014 0.000 0.988 13 S CB 0.475 63.689 63.200 0.023 0.000 0.896 13 S HN 1.110 nan 8.310 nan 0.000 0.502 14 T N -0.422 114.151 114.554 0.032 0.000 3.129 14 T HA 0.311 4.662 4.350 0.002 0.000 0.251 14 T C 0.723 175.430 174.700 0.011 0.000 1.117 14 T CA 0.443 62.560 62.100 0.030 0.000 1.034 14 T CB -0.371 68.522 68.868 0.041 0.000 0.968 14 T HN 0.679 nan 8.240 nan 0.000 0.526 15 S N -1.480 114.222 115.700 0.004 0.000 2.611 15 S HA 0.651 5.122 4.470 0.002 0.000 0.268 15 S C 0.538 175.137 174.600 -0.003 0.000 1.156 15 S CA -0.272 57.929 58.200 0.001 0.000 0.817 15 S CB 1.123 64.326 63.200 0.004 0.000 1.122 15 S HN 1.242 nan 8.310 nan 0.000 0.466 16 G N 1.499 110.296 108.800 -0.005 0.000 2.596 16 G HA2 -0.299 3.662 3.960 0.002 0.000 0.295 16 G HA3 -0.299 3.662 3.960 0.002 0.000 0.295 16 G C 0.767 175.665 174.900 -0.004 0.000 1.240 16 G CA 0.536 45.631 45.100 -0.008 0.000 0.985 16 G HN 1.307 nan 8.290 nan 0.000 0.555 17 I N 1.611 122.182 120.570 0.001 0.000 2.163 17 I HA -0.121 4.050 4.170 0.002 0.000 0.243 17 I C 3.156 179.280 176.117 0.010 0.000 1.085 17 I CA 2.144 63.450 61.300 0.010 0.000 1.347 17 I CB -0.811 37.202 38.000 0.020 0.000 1.044 17 I HN 0.661 nan 8.210 nan 0.000 0.408 18 G N 0.841 109.644 108.800 0.005 0.000 2.446 18 G HA2 -0.279 3.682 3.960 0.002 0.000 0.217 18 G HA3 -0.279 3.682 3.960 0.002 0.000 0.217 18 G C 1.627 176.534 174.900 0.011 0.000 1.168 18 G CA 0.767 45.870 45.100 0.005 0.000 0.771 18 G HN 0.248 nan 8.290 nan 0.000 0.551 19 L N 1.641 122.871 121.223 0.012 0.000 2.046 19 L HA 0.154 4.495 4.340 0.002 0.000 0.208 19 L C 2.846 179.729 176.870 0.022 0.000 1.077 19 L CA 2.263 57.116 54.840 0.020 0.000 0.747 19 L CB -1.084 40.986 42.059 0.018 0.000 0.896 19 L HN 0.183 nan 8.230 nan 0.000 0.432 20 G N -0.242 108.567 108.800 0.014 0.000 2.446 20 G HA2 -0.276 3.685 3.960 0.002 0.000 0.217 20 G HA3 -0.276 3.685 3.960 0.002 0.000 0.217 20 G C 1.658 176.566 174.900 0.014 0.000 1.168 20 G CA 1.262 46.369 45.100 0.012 0.000 0.771 20 G HN 0.469 nan 8.290 nan 0.000 0.551 21 I N 1.405 121.986 120.570 0.018 0.000 2.179 21 I HA -0.191 3.980 4.170 0.002 0.000 0.242 21 I C 3.345 179.469 176.117 0.011 0.000 1.088 21 I CA 0.991 62.303 61.300 0.020 0.000 1.357 21 I CB -0.328 37.686 38.000 0.022 0.000 1.051 21 I HN 0.251 nan 8.210 nan 0.000 0.409 22 A N 0.363 123.192 122.820 0.014 0.000 1.892 22 A HA -0.315 4.006 4.320 0.002 0.000 0.218 22 A C 2.251 179.840 177.584 0.009 0.000 1.188 22 A CA 2.003 54.048 52.037 0.014 0.000 0.631 22 A CB -0.791 18.226 19.000 0.027 0.000 0.822 22 A HN 0.519 nan 8.150 nan 0.000 0.447 23 Q N -0.729 119.080 119.800 0.015 0.000 2.050 23 Q HA -0.127 4.214 4.340 0.002 0.000 0.202 23 Q C 2.177 178.105 176.000 -0.119 0.000 0.980 23 Q CA 1.701 57.498 55.803 -0.010 0.000 0.840 23 Q CB -0.417 28.344 28.738 0.037 0.000 0.898 23 Q HN 0.506 nan 8.270 nan 0.000 0.424 24 V N 0.789 120.664 119.914 -0.064 0.000 2.343 24 V HA -0.235 3.886 4.120 0.002 0.000 0.247 24 V C 2.078 178.133 176.094 -0.066 0.000 1.051 24 V CA 1.268 63.529 62.300 -0.065 0.000 1.036 24 V CB -0.394 31.424 31.823 -0.007 0.000 0.654 24 V HN 0.287 nan 8.190 nan 0.000 0.451 25 L N 0.307 121.506 121.223 -0.040 0.000 2.093 25 L HA -0.049 4.292 4.340 0.002 0.000 0.208 25 L C 2.590 179.425 176.870 -0.057 0.000 1.085 25 L CA 2.124 56.943 54.840 -0.034 0.000 0.755 25 L CB -1.623 40.425 42.059 -0.018 0.000 0.904 25 L HN 0.312 nan 8.230 nan 0.000 0.435 26 A N -0.697 122.081 122.820 -0.070 0.000 1.898 26 A HA -0.181 4.140 4.320 0.002 0.000 0.216 26 A C 2.448 179.970 177.584 -0.104 0.000 1.181 26 A CA 1.194 53.198 52.037 -0.055 0.000 0.620 26 A CB -0.382 18.629 19.000 0.019 0.000 0.819 26 A HN 0.326 nan 8.150 nan 0.000 0.442 27 R N -0.557 119.800 120.500 -0.239 0.000 2.120 27 R HA -0.054 4.287 4.340 0.002 0.000 0.234 27 R C 2.164 178.405 176.300 -0.099 0.000 1.123 27 R CA 1.075 57.034 56.100 -0.236 0.000 0.975 27 R CB -0.393 29.720 30.300 -0.311 0.000 0.866 27 R HN 0.498 nan 8.270 nan 0.000 0.446 28 A N -0.044 122.729 122.820 -0.078 0.000 2.206 28 A HA 0.143 4.464 4.320 0.002 0.000 0.211 28 A C 1.438 178.995 177.584 -0.046 0.000 1.158 28 A CA 1.090 53.100 52.037 -0.046 0.000 0.761 28 A CB -0.009 18.973 19.000 -0.031 0.000 0.801 28 A HN 0.477 nan 8.150 nan 0.000 0.473 29 G N -2.605 106.167 108.800 -0.047 0.000 2.184 29 G HA2 0.166 4.127 3.960 0.002 0.000 0.206 29 G HA3 0.166 4.127 3.960 0.002 0.000 0.206 29 G C 0.318 175.179 174.900 -0.065 0.000 0.995 29 G CA 0.076 45.149 45.100 -0.045 0.000 0.651 29 G HN 1.496 nan 8.290 nan 0.000 0.511 30 A N 0.441 123.216 122.820 -0.074 0.000 2.363 30 A HA 0.630 4.951 4.320 0.002 0.000 0.270 30 A C 0.536 178.039 177.584 -0.135 0.000 1.121 30 A CA -0.327 51.645 52.037 -0.108 0.000 0.800 30 A CB 0.291 19.237 19.000 -0.090 0.000 1.052 30 A HN 0.335 nan 8.150 nan 0.000 0.493 31 N N 1.076 119.634 118.700 -0.238 0.000 2.479 31 N HA 0.222 4.963 4.740 0.002 0.000 0.257 31 N C -0.469 174.807 175.510 -0.389 0.000 1.232 31 N CA 0.307 53.127 53.050 -0.383 0.000 0.920 31 N CB 0.641 38.636 38.487 -0.820 0.000 1.105 31 N HN 0.425 nan 8.380 nan 0.000 0.444 32 I N 1.458 121.885 120.570 -0.238 0.000 2.465 32 I HA 0.249 4.420 4.170 0.002 0.000 0.291 32 I C -0.242 175.907 176.117 0.054 0.000 1.014 32 I CA -0.788 60.460 61.300 -0.087 0.000 1.093 32 I CB 1.658 39.657 38.000 -0.002 0.000 1.267 32 I HN 0.032 nan 8.210 nan 0.000 0.431 33 V N 6.899 126.842 119.914 0.048 0.000 2.333 33 V HA 0.389 4.510 4.120 0.002 0.000 0.274 33 V C 0.363 176.480 176.094 0.038 0.000 1.028 33 V CA -0.456 61.908 62.300 0.105 0.000 0.851 33 V CB 1.442 33.297 31.823 0.052 0.000 1.000 33 V HN 0.455 nan 8.190 nan 0.000 0.456 34 L N 4.412 125.687 121.223 0.087 0.000 2.399 34 L HA 0.598 4.939 4.340 0.002 0.000 0.265 34 L C 0.020 176.924 176.870 0.057 0.000 1.089 34 L CA -0.254 54.651 54.840 0.108 0.000 0.802 34 L CB 1.502 43.684 42.059 0.204 0.000 1.180 34 L HN 0.745 nan 8.230 nan 0.000 0.454 35 N N 0.390 119.125 118.700 0.058 0.000 2.308 35 N HA 0.787 5.528 4.740 0.002 0.000 0.283 35 N C -0.891 174.653 175.510 0.057 0.000 1.105 35 N CA 0.108 53.130 53.050 -0.046 0.000 0.840 35 N CB 2.356 40.800 38.487 -0.071 0.000 1.633 35 N HN 0.831 nan 8.380 nan 0.000 0.476 36 G N 0.314 109.184 108.800 0.116 0.000 2.368 36 G HA2 0.188 4.149 3.960 0.002 0.000 0.302 36 G HA3 0.188 4.149 3.960 0.002 0.000 0.302 36 G C -1.679 173.408 174.900 0.312 0.000 1.329 36 G CA -1.010 44.115 45.100 0.041 0.000 0.935 36 G HN 0.308 nan 8.290 nan 0.000 0.590 37 F N 0.947 120.969 119.950 0.120 0.000 2.380 37 F HA 0.729 5.257 4.527 0.002 0.000 0.325 37 F C 1.296 177.124 175.800 0.047 0.000 1.136 37 F CA 0.173 58.222 58.000 0.082 0.000 1.171 37 F CB 0.808 39.839 39.000 0.052 0.000 1.230 37 F HN 1.872 nan 8.300 nan 0.000 0.554 38 G N 1.022 109.952 108.800 0.218 0.000 2.663 38 G HA2 -0.076 3.885 3.960 0.002 0.000 0.686 38 G HA3 -0.076 3.885 3.960 0.002 0.000 0.686 38 G C -1.169 173.727 174.900 -0.006 0.000 1.288 38 G CA -0.988 44.159 45.100 0.080 0.000 0.836 38 G HN 0.811 nan 8.290 nan 0.000 0.584 39 D N 0.753 121.134 120.400 -0.031 0.000 2.487 39 D HA 0.302 4.943 4.640 0.002 0.000 0.243 39 D C -0.203 176.010 176.300 -0.145 0.000 1.154 39 D CA -0.847 53.111 54.000 -0.070 0.000 0.876 39 D CB 1.167 41.941 40.800 -0.044 0.000 1.161 39 D HN 0.198 nan 8.370 nan 0.000 0.478 40 P HA 0.158 nan 4.420 nan 0.000 0.261 40 P C 0.808 177.998 177.300 -0.183 0.000 1.268 40 P CA -0.007 62.865 63.100 -0.380 0.000 0.833 40 P CB 0.416 31.590 31.700 -0.877 0.000 1.231 41 A N 1.893 124.646 122.820 -0.113 0.000 1.883 41 A HA -0.092 4.229 4.320 0.002 0.000 0.217 41 A C -0.074 177.480 177.584 -0.050 0.000 1.186 41 A CA 1.765 53.764 52.037 -0.063 0.000 0.624 41 A CB -2.079 16.894 19.000 -0.045 0.000 0.822 41 A HN 0.207 nan 8.150 nan 0.000 0.444 42 P HA -0.128 nan 4.420 nan 0.000 0.214 42 P C 1.839 179.120 177.300 -0.032 0.000 1.163 42 P CA 1.990 65.068 63.100 -0.036 0.000 0.883 42 P CB -0.174 31.507 31.700 -0.031 0.000 0.788 43 A N -0.560 122.237 122.820 -0.039 0.000 1.892 43 A HA -0.210 4.111 4.320 0.002 0.000 0.218 43 A C 2.256 179.838 177.584 -0.003 0.000 1.188 43 A CA 1.720 53.745 52.037 -0.020 0.000 0.631 43 A CB -1.772 17.210 19.000 -0.030 0.000 0.822 43 A HN 0.109 nan 8.150 nan 0.000 0.447 44 L N -0.999 120.216 121.223 -0.014 0.000 2.083 44 L HA -0.205 4.136 4.340 0.002 0.000 0.209 44 L C 3.064 179.939 176.870 0.009 0.000 1.083 44 L CA 1.099 55.948 54.840 0.016 0.000 0.752 44 L CB -0.451 41.615 42.059 0.012 0.000 0.899 44 L HN 0.458 nan 8.230 nan 0.000 0.433 45 A N -0.731 122.082 122.820 -0.012 0.000 1.929 45 A HA -0.144 4.177 4.320 0.002 0.000 0.216 45 A C 2.185 179.741 177.584 -0.047 0.000 1.176 45 A CA 1.053 53.074 52.037 -0.026 0.000 0.628 45 A CB -0.274 18.707 19.000 -0.030 0.000 0.816 45 A HN 0.321 nan 8.150 nan 0.000 0.444 46 E N -0.053 120.126 120.200 -0.035 0.000 2.153 46 E HA -0.155 4.196 4.350 0.002 0.000 0.194 46 E C 1.883 178.466 176.600 -0.029 0.000 0.988 46 E CA 0.935 57.308 56.400 -0.045 0.000 0.811 46 E CB -0.216 29.486 29.700 0.002 0.000 0.746 46 E HN 0.562 nan 8.360 nan 0.000 0.466 47 I N 0.630 121.220 120.570 0.035 0.000 2.296 47 I HA -0.096 4.075 4.170 0.002 0.000 0.242 47 I C 2.459 178.614 176.117 0.064 0.000 1.087 47 I CA 0.798 62.164 61.300 0.110 0.000 1.393 47 I CB -1.495 36.561 38.000 0.094 0.000 1.093 47 I HN -0.082 nan 8.210 nan 0.000 0.421 48 A N 1.865 124.698 122.820 0.021 0.000 1.978 48 A HA -0.220 4.101 4.320 0.002 0.000 0.220 48 A C 2.307 179.873 177.584 -0.031 0.000 1.170 48 A CA 1.703 53.749 52.037 0.014 0.000 0.636 48 A CB -0.761 18.247 19.000 0.014 0.000 0.810 48 A HN 0.573 nan 8.150 nan 0.000 0.448 49 R N -1.369 119.061 120.500 -0.117 0.000 2.285 49 R HA -0.098 4.243 4.340 0.002 0.000 0.213 49 R C 1.135 177.306 176.300 -0.215 0.000 1.068 49 R CA 1.460 57.453 56.100 -0.177 0.000 1.004 49 R CB -0.675 29.490 30.300 -0.225 0.000 0.873 49 R HN 0.554 nan 8.270 nan 0.000 0.467 50 H N 0.622 119.696 119.070 0.007 0.000 2.556 50 H HA 0.146 4.702 4.556 0.000 0.000 0.268 50 H C 0.932 176.261 175.328 0.003 0.000 0.996 50 H CA 0.805 56.856 56.048 0.004 0.000 1.157 50 H CB 0.375 30.139 29.762 0.003 0.000 1.355 50 H HN 0.591 nan 8.280 nan 0.000 0.597 51 G N 0.694 109.541 108.800 0.078 0.000 2.248 51 G HA2 -0.206 3.755 3.960 0.002 0.000 0.252 51 G HA3 -0.206 3.755 3.960 0.002 0.000 0.252 51 G C -0.258 174.672 174.900 0.051 0.000 1.085 51 G CA 0.372 45.503 45.100 0.051 0.000 0.845 51 G HN 0.293 nan 8.290 nan 0.000 0.494 52 V N -0.512 119.437 119.914 0.059 0.000 3.130 52 V HA 0.740 4.861 4.120 0.002 0.000 0.310 52 V C -0.449 175.684 176.094 0.065 0.000 1.158 52 V CA -1.324 61.003 62.300 0.044 0.000 1.029 52 V CB 2.169 34.013 31.823 0.036 0.000 1.057 52 V HN 0.222 nan 8.190 nan 0.000 0.436 53 K N 1.935 122.386 120.400 0.084 0.000 2.143 53 K HA 0.867 5.188 4.320 0.002 0.000 0.272 53 K C -0.360 176.384 176.600 0.241 0.000 1.001 53 K CA -0.226 56.173 56.287 0.186 0.000 0.915 53 K CB 1.490 34.186 32.500 0.328 0.000 1.047 53 K HN 0.867 nan 8.250 nan 0.000 0.458 54 A N 1.066 124.045 122.820 0.265 0.000 2.539 54 A HA 0.752 5.073 4.320 0.002 0.000 0.296 54 A C -0.847 176.886 177.584 0.249 0.000 1.073 54 A CA -0.683 51.519 52.037 0.274 0.000 0.700 54 A CB 1.330 20.420 19.000 0.149 0.000 1.296 54 A HN 0.460 nan 8.150 nan 0.000 0.405 55 V N -1.003 119.068 119.914 0.262 0.000 3.160 55 V HA 0.817 4.938 4.120 0.002 0.000 0.310 55 V C -0.616 175.595 176.094 0.195 0.000 1.181 55 V CA -0.637 61.755 62.300 0.152 0.000 1.047 55 V CB 1.857 33.696 31.823 0.027 0.000 1.068 55 V HN 1.266 nan 8.190 nan 0.000 0.441 56 H N 1.490 120.593 119.070 0.055 0.000 2.851 56 H HA 0.570 5.127 4.556 0.001 0.000 0.372 56 H C -2.074 173.299 175.328 0.075 0.000 1.158 56 H CA -0.425 55.657 56.048 0.057 0.000 1.159 56 H CB 2.327 32.109 29.762 0.033 0.000 1.757 56 H HN 1.051 nan 8.280 nan 0.000 0.546 57 H N 5.347 123.965 119.070 -0.753 0.000 2.667 57 H HA 0.218 4.775 4.556 0.001 0.000 0.353 57 H C -2.429 172.483 175.328 -0.693 0.000 1.072 57 H CA -1.985 53.729 56.048 -0.556 0.000 1.214 57 H CB 2.966 32.573 29.762 -0.258 0.000 1.600 57 H HN 0.465 nan 8.280 nan 0.000 0.527 58 P HA 0.073 nan 4.420 nan 0.000 0.253 58 P C 0.098 177.472 177.300 0.123 0.000 1.281 58 P CA -0.071 62.975 63.100 -0.089 0.000 0.792 58 P CB -0.252 31.464 31.700 0.027 0.000 1.193 59 A N 1.429 124.414 122.820 0.274 0.000 2.591 59 A HA -0.083 4.238 4.320 0.002 0.000 0.244 59 A C 0.410 178.137 177.584 0.238 0.000 1.031 59 A CA 0.391 52.604 52.037 0.292 0.000 0.767 59 A CB -0.614 18.527 19.000 0.235 0.000 0.942 59 A HN 0.105 nan 8.150 nan 0.000 0.514 60 D N 2.695 123.246 120.400 0.251 0.000 2.336 60 D HA 0.235 4.876 4.640 0.002 0.000 0.249 60 D C 0.779 177.174 176.300 0.160 0.000 1.213 60 D CA -0.149 54.013 54.000 0.269 0.000 0.870 60 D CB 0.262 41.203 40.800 0.236 0.000 1.076 60 D HN 0.427 nan 8.370 nan 0.000 0.483 61 L N 2.872 124.174 121.223 0.131 0.000 2.610 61 L HA -0.042 4.299 4.340 0.002 0.000 0.232 61 L C 2.068 178.994 176.870 0.093 0.000 1.149 61 L CA 0.378 55.277 54.840 0.098 0.000 0.872 61 L CB -0.423 41.687 42.059 0.084 0.000 0.992 61 L HN 0.376 nan 8.230 nan 0.000 0.447 62 S N -2.424 113.336 115.700 0.100 0.000 2.562 62 S HA -0.051 4.420 4.470 0.002 0.000 0.221 62 S C 0.656 175.291 174.600 0.059 0.000 0.975 62 S CA -0.120 58.131 58.200 0.085 0.000 0.918 62 S CB -0.147 63.107 63.200 0.090 0.000 0.772 62 S HN 0.322 nan 8.310 nan 0.000 0.531 63 D N 1.089 121.518 120.400 0.049 0.000 2.414 63 D HA 0.342 4.983 4.640 0.002 0.000 0.232 63 D C 1.025 177.307 176.300 -0.029 0.000 1.070 63 D CA -0.570 53.442 54.000 0.019 0.000 0.839 63 D CB 1.763 42.587 40.800 0.039 0.000 1.079 63 D HN -0.052 nan 8.370 nan 0.000 0.521 64 V N 4.038 123.893 119.914 -0.099 0.000 2.407 64 V HA -0.213 3.908 4.120 0.002 0.000 0.248 64 V C 2.484 178.493 176.094 -0.140 0.000 1.055 64 V CA 2.078 64.239 62.300 -0.231 0.000 1.049 64 V CB -0.721 30.873 31.823 -0.382 0.000 0.662 64 V HN 0.703 nan 8.190 nan 0.000 0.455 65 A N -0.736 122.040 122.820 -0.073 0.000 1.940 65 A HA -0.301 4.020 4.320 0.002 0.000 0.219 65 A C 2.201 179.777 177.584 -0.013 0.000 1.176 65 A CA 2.040 54.055 52.037 -0.037 0.000 0.631 65 A CB -0.417 18.576 19.000 -0.012 0.000 0.814 65 A HN 0.640 nan 8.150 nan 0.000 0.446 66 Q N -0.463 119.344 119.800 0.010 0.000 2.137 66 Q HA -0.051 4.290 4.340 0.002 0.000 0.198 66 Q C 2.160 178.168 176.000 0.013 0.000 0.960 66 Q CA 1.296 57.131 55.803 0.054 0.000 0.847 66 Q CB -0.373 28.428 28.738 0.104 0.000 0.915 66 Q HN 0.941 nan 8.270 nan 0.000 0.448 67 I N -1.270 119.308 120.570 0.014 0.000 2.286 67 I HA -0.213 3.958 4.170 0.002 0.000 0.248 67 I C 1.505 177.684 176.117 0.102 0.000 1.115 67 I CA 1.517 62.858 61.300 0.068 0.000 1.392 67 I CB -0.578 37.468 38.000 0.078 0.000 1.065 67 I HN 0.111 nan 8.210 nan 0.000 0.418 68 E N 1.880 122.082 120.200 0.004 0.000 2.085 68 E HA -0.189 4.162 4.350 0.002 0.000 0.194 68 E C 2.463 179.056 176.600 -0.012 0.000 0.994 68 E CA 1.555 57.957 56.400 0.003 0.000 0.801 68 E CB -0.230 29.445 29.700 -0.041 0.000 0.743 68 E HN 0.684 nan 8.360 nan 0.000 0.453 69 A N 1.215 123.984 122.820 -0.086 0.000 1.902 69 A HA -0.184 4.137 4.320 0.002 0.000 0.217 69 A C 2.192 179.481 177.584 -0.491 0.000 1.181 69 A CA 1.263 53.183 52.037 -0.194 0.000 0.623 69 A CB -0.568 18.370 19.000 -0.103 0.000 0.818 69 A HN 0.266 nan 8.150 nan 0.000 0.443 70 L N -1.636 119.217 121.223 -0.617 0.000 2.017 70 L HA -0.062 4.279 4.340 0.002 0.000 0.208 70 L C 2.122 178.751 176.870 -0.401 0.000 1.073 70 L CA 2.061 56.501 54.840 -0.668 0.000 0.745 70 L CB -0.712 41.105 42.059 -0.403 0.000 0.894 70 L HN 0.305 nan 8.230 nan 0.000 0.432 71 F N -0.103 119.738 119.950 -0.182 0.000 2.259 71 F HA 0.025 4.554 4.527 0.002 0.000 0.298 71 F C 2.497 178.248 175.800 -0.082 0.000 1.088 71 F CA 1.067 59.007 58.000 -0.099 0.000 1.358 71 F CB -0.916 38.035 39.000 -0.081 0.000 1.040 71 F HN 0.202 nan 8.300 nan 0.000 0.505 72 A N 0.211 123.057 122.820 0.042 0.000 1.933 72 A HA -0.149 4.172 4.320 0.002 0.000 0.218 72 A C 2.264 179.831 177.584 -0.029 0.000 1.175 72 A CA 1.233 53.273 52.037 0.006 0.000 0.628 72 A CB -0.953 18.041 19.000 -0.011 0.000 0.814 72 A HN 0.403 nan 8.150 nan 0.000 0.444 73 L N -0.479 120.694 121.223 -0.082 0.000 2.017 73 L HA -0.188 4.153 4.340 0.002 0.000 0.208 73 L C 2.735 179.564 176.870 -0.067 0.000 1.073 73 L CA 2.112 56.911 54.840 -0.068 0.000 0.745 73 L CB -0.880 41.147 42.059 -0.053 0.000 0.894 73 L HN 0.420 nan 8.230 nan 0.000 0.432 74 A N -0.286 122.491 122.820 -0.071 0.000 1.940 74 A HA -0.286 4.035 4.320 0.002 0.000 0.219 74 A C 2.062 179.681 177.584 0.057 0.000 1.176 74 A CA 1.890 53.931 52.037 0.008 0.000 0.631 74 A CB -0.542 18.423 19.000 -0.060 0.000 0.814 74 A HN 0.557 nan 8.150 nan 0.000 0.446 75 E N -0.020 120.206 120.200 0.043 0.000 2.072 75 E HA -0.130 4.221 4.350 0.002 0.000 0.191 75 E C 2.226 178.837 176.600 0.018 0.000 0.985 75 E CA 1.364 57.796 56.400 0.053 0.000 0.801 75 E CB -0.198 29.533 29.700 0.052 0.000 0.750 75 E HN 0.577 nan 8.360 nan 0.000 0.452 76 R N -0.296 120.194 120.500 -0.017 0.000 2.081 76 R HA -0.106 4.235 4.340 0.002 0.000 0.235 76 R C 2.075 178.319 176.300 -0.094 0.000 1.131 76 R CA 1.584 57.658 56.100 -0.044 0.000 0.960 76 R CB -0.101 30.170 30.300 -0.049 0.000 0.856 76 R HN 0.130 nan 8.270 nan 0.000 0.436 77 E N -1.277 118.816 120.200 -0.177 0.000 2.216 77 E HA 0.020 4.371 4.350 0.002 0.000 0.192 77 E C 0.459 176.768 176.600 -0.485 0.000 0.973 77 E CA 0.691 56.850 56.400 -0.402 0.000 0.851 77 E CB 0.412 29.744 29.700 -0.614 0.000 0.804 77 E HN 0.122 nan 8.360 nan 0.000 0.477 78 F N -1.554 118.394 119.950 -0.003 0.000 2.746 78 F HA 0.368 4.896 4.527 0.000 0.000 0.320 78 F C 1.220 177.023 175.800 0.005 0.000 1.097 78 F CA 0.283 58.282 58.000 -0.001 0.000 1.195 78 F CB 1.246 40.243 39.000 -0.005 0.000 1.056 78 F HN 0.053 nan 8.300 nan 0.000 0.562 79 G N 0.639 109.527 108.800 0.147 0.000 2.160 79 G HA2 0.164 4.125 3.960 0.002 0.000 0.251 79 G HA3 0.164 4.125 3.960 0.002 0.000 0.251 79 G C 0.647 175.612 174.900 0.107 0.000 1.008 79 G CA 0.321 45.481 45.100 0.101 0.000 0.724 79 G HN 1.227 nan 8.290 nan 0.000 0.514 80 G N -2.947 105.932 108.800 0.133 0.000 2.570 80 G HA2 0.319 4.280 3.960 0.002 0.000 0.686 80 G HA3 0.319 4.280 3.960 0.002 0.000 0.686 80 G C -0.483 174.492 174.900 0.126 0.000 1.257 80 G CA -0.114 45.062 45.100 0.126 0.000 0.846 80 G HN 1.494 nan 8.290 nan 0.000 0.627 81 V N 1.619 121.610 119.914 0.128 0.000 2.383 81 V HA 0.335 4.456 4.120 0.002 0.000 0.275 81 V C 0.800 176.964 176.094 0.117 0.000 1.036 81 V CA 0.028 62.392 62.300 0.107 0.000 0.889 81 V CB 1.562 33.472 31.823 0.144 0.000 0.985 81 V HN 0.780 nan 8.190 nan 0.000 0.459 82 D N 3.726 124.197 120.400 0.119 0.000 2.213 82 D HA 0.133 4.774 4.640 0.002 0.000 0.205 82 D C 0.371 176.810 176.300 0.231 0.000 0.961 82 D CA 1.355 55.491 54.000 0.227 0.000 0.853 82 D CB 0.814 41.771 40.800 0.261 0.000 0.967 82 D HN 0.413 nan 8.370 nan 0.000 0.496 83 I N 1.394 122.050 120.570 0.144 0.000 2.468 83 I HA 0.167 4.338 4.170 0.002 0.000 0.285 83 I C -1.225 174.923 176.117 0.052 0.000 1.039 83 I CA -0.855 60.501 61.300 0.093 0.000 1.074 83 I CB 2.688 40.754 38.000 0.111 0.000 1.228 83 I HN -0.214 nan 8.210 nan 0.000 0.436 84 L N 8.589 129.835 121.223 0.037 0.000 2.305 84 L HA 0.614 4.955 4.340 0.002 0.000 0.284 84 L C -0.944 175.941 176.870 0.026 0.000 1.013 84 L CA -0.398 54.476 54.840 0.057 0.000 0.819 84 L CB 1.667 43.791 42.059 0.108 0.000 1.227 84 L HN 0.311 nan 8.230 nan 0.000 0.417 85 V N 5.465 125.393 119.914 0.023 0.000 2.311 85 V HA 0.418 4.539 4.120 0.002 0.000 0.275 85 V C -0.170 175.935 176.094 0.020 0.000 1.022 85 V CA -0.721 61.585 62.300 0.011 0.000 0.830 85 V CB 0.869 32.696 31.823 0.006 0.000 1.012 85 V HN 0.715 nan 8.190 nan 0.000 0.452 86 N N 4.499 123.209 118.700 0.017 0.000 2.415 86 N HA 0.177 4.918 4.740 0.002 0.000 0.250 86 N C -0.442 175.070 175.510 0.003 0.000 1.127 86 N CA 0.062 53.125 53.050 0.021 0.000 0.945 86 N CB 0.917 39.415 38.487 0.017 0.000 1.196 86 N HN 0.738 nan 8.380 nan 0.000 0.499 87 N N 1.038 119.740 118.700 0.004 0.000 2.354 87 N HA 0.588 5.329 4.740 0.002 0.000 0.287 87 N C -1.753 173.755 175.510 -0.005 0.000 1.016 87 N CA -0.659 52.389 53.050 -0.002 0.000 0.871 87 N CB 1.429 39.915 38.487 -0.001 0.000 1.299 87 N HN 0.415 nan 8.380 nan 0.000 0.482 88 A N 2.226 125.048 122.820 0.003 0.000 2.398 88 A HA 0.730 5.051 4.320 0.002 0.000 0.301 88 A C 1.003 178.607 177.584 0.033 0.000 1.041 88 A CA -0.080 51.961 52.037 0.007 0.000 0.711 88 A CB 0.740 19.743 19.000 0.004 0.000 1.240 88 A HN 1.126 nan 8.150 nan 0.000 0.420 89 G N 1.258 110.061 108.800 0.005 0.000 2.704 89 G HA2 -0.239 3.722 3.960 0.002 0.000 0.344 89 G HA3 -0.239 3.722 3.960 0.002 0.000 0.344 89 G C 0.403 175.348 174.900 0.076 0.000 1.200 89 G CA 1.303 46.422 45.100 0.031 0.000 0.962 89 G HN 1.901 nan 8.290 nan 0.000 0.552 90 I N -0.978 119.677 120.570 0.140 0.000 2.908 90 I HA 0.586 4.757 4.170 0.002 0.000 0.300 90 I C -1.465 174.755 176.117 0.171 0.000 1.385 90 I CA -0.708 60.672 61.300 0.133 0.000 1.004 90 I CB 2.119 40.194 38.000 0.124 0.000 1.309 90 I HN 0.836 nan 8.210 nan 0.000 0.449 91 Q N 5.195 125.043 119.800 0.081 0.000 2.421 91 Q HA 0.552 4.893 4.340 0.002 0.000 0.280 91 Q C -1.858 174.214 176.000 0.121 0.000 1.085 91 Q CA -0.505 55.300 55.803 0.003 0.000 0.807 91 Q CB 1.618 30.205 28.738 -0.251 0.000 1.405 91 Q HN 0.648 nan 8.270 nan 0.000 0.419 92 H N 1.837 120.941 119.070 0.057 0.000 3.026 92 H HA 0.531 5.088 4.556 0.002 0.000 0.352 92 H C -1.745 173.589 175.328 0.010 0.000 1.090 92 H CA -0.366 55.676 56.048 -0.009 0.000 1.268 92 H CB 1.401 31.109 29.762 -0.090 0.000 1.816 92 H HN 0.479 nan 8.280 nan 0.000 0.518 93 V N 3.670 123.287 119.914 -0.494 0.000 2.384 93 V HA 0.779 4.900 4.120 0.002 0.000 0.287 93 V C -0.180 175.751 176.094 -0.272 0.000 1.020 93 V CA -0.036 62.145 62.300 -0.198 0.000 0.850 93 V CB 0.827 32.570 31.823 -0.132 0.000 0.987 93 V HN 0.900 nan 8.190 nan 0.000 0.436 94 A N 6.551 129.381 122.820 0.018 0.000 2.599 94 A HA 0.845 5.166 4.320 0.002 0.000 0.294 94 A C -3.261 174.478 177.584 0.257 0.000 1.055 94 A CA -1.242 50.826 52.037 0.052 0.000 0.683 94 A CB 1.708 20.673 19.000 -0.059 0.000 1.278 94 A HN 0.555 nan 8.150 nan 0.000 0.412 95 P HA 0.147 nan 4.420 nan 0.000 0.267 95 P C 1.207 178.659 177.300 0.253 0.000 1.200 95 P CA -0.017 63.191 63.100 0.180 0.000 0.772 95 P CB 0.746 32.511 31.700 0.108 0.000 0.855 96 V N 2.543 122.576 119.914 0.197 0.000 2.324 96 V HA -0.252 3.869 4.120 0.002 0.000 0.250 96 V C 2.019 178.196 176.094 0.139 0.000 1.060 96 V CA 2.462 64.860 62.300 0.163 0.000 1.042 96 V CB -0.946 30.907 31.823 0.049 0.000 0.650 96 V HN 0.719 nan 8.190 nan 0.000 0.450 97 E N -0.533 119.724 120.200 0.095 0.000 2.418 97 E HA -0.219 4.132 4.350 0.002 0.000 0.197 97 E C 1.440 178.088 176.600 0.080 0.000 1.026 97 E CA 1.067 57.504 56.400 0.061 0.000 0.862 97 E CB -0.169 29.552 29.700 0.034 0.000 0.799 97 E HN 0.813 nan 8.360 nan 0.000 0.518 98 Q N -0.178 119.695 119.800 0.122 0.000 2.159 98 Q HA 0.245 4.586 4.340 0.002 0.000 0.217 98 Q C -0.678 175.407 176.000 0.142 0.000 0.818 98 Q CA -0.491 55.374 55.803 0.102 0.000 1.008 98 Q CB 0.351 29.134 28.738 0.074 0.000 1.148 98 Q HN 0.105 nan 8.270 nan 0.000 0.491 99 F N 3.416 123.412 119.950 0.076 0.000 2.506 99 F HA 0.186 4.714 4.527 0.001 0.000 0.371 99 F C -1.975 173.870 175.800 0.075 0.000 1.078 99 F CA -2.254 55.819 58.000 0.123 0.000 1.195 99 F CB 0.715 39.813 39.000 0.162 0.000 1.099 99 F HN -0.051 nan 8.300 nan 0.000 0.548 100 P HA -0.015 nan 4.420 nan 0.000 0.268 100 P C 0.353 177.758 177.300 0.173 0.000 1.204 100 P CA -0.171 62.931 63.100 0.004 0.000 0.768 100 P CB 0.721 32.298 31.700 -0.206 0.000 0.842 101 L N 2.953 124.256 121.223 0.132 0.000 2.046 101 L HA -0.187 4.154 4.340 0.002 0.000 0.208 101 L C 2.236 179.225 176.870 0.198 0.000 1.077 101 L CA 1.814 56.754 54.840 0.167 0.000 0.747 101 L CB -1.388 40.722 42.059 0.084 0.000 0.896 101 L HN 0.545 nan 8.230 nan 0.000 0.432 102 E N -1.417 118.848 120.200 0.109 0.000 2.204 102 E HA -0.200 4.150 4.350 0.002 0.000 0.194 102 E C 2.193 178.854 176.600 0.103 0.000 0.989 102 E CA 1.313 57.768 56.400 0.093 0.000 0.824 102 E CB -0.344 29.380 29.700 0.041 0.000 0.756 102 E HN 0.375 nan 8.360 nan 0.000 0.477 103 S N 0.359 116.106 115.700 0.078 0.000 2.395 103 S HA -0.128 4.343 4.470 0.002 0.000 0.225 103 S C 1.609 176.407 174.600 0.331 0.000 1.027 103 S CA 0.581 58.822 58.200 0.067 0.000 0.965 103 S CB -0.710 62.272 63.200 -0.363 0.000 0.812 103 S HN 0.658 nan 8.310 nan 0.000 0.482 104 W N 2.328 123.816 121.300 0.312 0.000 2.335 104 W HA -0.150 4.511 4.660 0.002 0.000 0.311 104 W C 1.100 177.683 176.519 0.108 0.000 1.213 104 W CA 1.936 59.405 57.345 0.207 0.000 1.274 104 W CB -0.724 28.805 29.460 0.116 0.000 1.148 104 W HN 0.337 nan 8.180 nan 0.000 0.498 105 D N 0.463 121.013 120.400 0.249 0.000 2.144 105 D HA -0.167 4.474 4.640 0.002 0.000 0.200 105 D C 1.904 178.223 176.300 0.032 0.000 0.978 105 D CA 1.717 55.797 54.000 0.134 0.000 0.833 105 D CB -0.342 40.566 40.800 0.181 0.000 0.961 105 D HN 0.082 nan 8.370 nan 0.000 0.470 106 K N 0.745 121.181 120.400 0.059 0.000 2.057 106 K HA 0.021 4.342 4.320 0.002 0.000 0.206 106 K C 2.058 178.670 176.600 0.020 0.000 1.050 106 K CA 0.664 56.981 56.287 0.050 0.000 0.935 106 K CB -0.402 32.141 32.500 0.071 0.000 0.715 106 K HN 0.081 nan 8.250 nan 0.000 0.439 107 I N 0.587 121.159 120.570 0.004 0.000 2.226 107 I HA -0.265 3.906 4.170 0.002 0.000 0.245 107 I C 1.812 177.842 176.117 -0.146 0.000 1.100 107 I CA 0.680 61.967 61.300 -0.021 0.000 1.374 107 I CB -0.241 37.779 38.000 0.033 0.000 1.057 107 I HN 0.153 nan 8.210 nan 0.000 0.413 108 I N 1.059 121.450 120.570 -0.299 0.000 2.163 108 I HA -0.290 3.881 4.170 0.002 0.000 0.243 108 I C 2.872 178.917 176.117 -0.120 0.000 1.085 108 I CA 1.831 62.949 61.300 -0.304 0.000 1.347 108 I CB -1.617 36.137 38.000 -0.411 0.000 1.044 108 I HN 0.191 nan 8.210 nan 0.000 0.408 109 A N 0.751 123.539 122.820 -0.052 0.000 1.883 109 A HA -0.172 4.149 4.320 0.002 0.000 0.217 109 A C 2.405 180.015 177.584 0.043 0.000 1.186 109 A CA 1.574 53.628 52.037 0.028 0.000 0.624 109 A CB -0.792 18.240 19.000 0.054 0.000 0.822 109 A HN 0.420 nan 8.150 nan 0.000 0.444 110 L N -0.919 120.320 121.223 0.027 0.000 2.127 110 L HA -0.037 4.304 4.340 0.002 0.000 0.203 110 L C 2.103 178.979 176.870 0.011 0.000 1.080 110 L CA 0.857 55.720 54.840 0.038 0.000 0.768 110 L CB -0.388 41.702 42.059 0.052 0.000 0.924 110 L HN 0.346 nan 8.230 nan 0.000 0.444 111 N N -0.477 118.206 118.700 -0.028 0.000 2.415 111 N HA -0.032 4.709 4.740 0.002 0.000 0.176 111 N C 1.482 176.938 175.510 -0.091 0.000 1.042 111 N CA 0.869 53.876 53.050 -0.072 0.000 0.902 111 N CB 0.695 39.100 38.487 -0.137 0.000 0.986 111 N HN 0.186 nan 8.380 nan 0.000 0.447 112 L N -0.259 120.917 121.223 -0.079 0.000 2.675 112 L HA 0.283 4.624 4.340 0.002 0.000 0.178 112 L C 1.902 178.762 176.870 -0.017 0.000 1.135 112 L CA 1.081 55.877 54.840 -0.073 0.000 0.855 112 L CB -0.754 41.235 42.059 -0.116 0.000 1.235 112 L HN -0.214 nan 8.230 nan 0.000 0.499 113 S N 0.606 116.313 115.700 0.011 0.000 2.399 113 S HA -0.074 4.397 4.470 0.002 0.000 0.231 113 S C 2.005 176.691 174.600 0.142 0.000 1.022 113 S CA 1.087 59.332 58.200 0.074 0.000 0.983 113 S CB -0.561 62.722 63.200 0.137 0.000 0.803 113 S HN 0.603 nan 8.310 nan 0.000 0.480 114 A N 1.047 123.954 122.820 0.144 0.000 2.019 114 A HA -0.043 4.278 4.320 0.002 0.000 0.219 114 A C 2.251 179.887 177.584 0.086 0.000 1.164 114 A CA 1.305 53.437 52.037 0.159 0.000 0.644 114 A CB -0.693 18.372 19.000 0.109 0.000 0.805 114 A HN 0.368 nan 8.150 nan 0.000 0.449 115 V N -1.138 118.803 119.914 0.044 0.000 2.379 115 V HA -0.200 3.921 4.120 0.002 0.000 0.245 115 V C 2.241 178.330 176.094 -0.008 0.000 1.044 115 V CA 1.893 64.201 62.300 0.013 0.000 1.036 115 V CB -1.020 30.800 31.823 -0.004 0.000 0.664 115 V HN 0.676 nan 8.190 nan 0.000 0.453 116 F N 1.074 120.924 119.950 -0.167 0.000 2.095 116 F HA -0.233 4.295 4.527 0.002 0.000 0.298 116 F C 2.555 178.192 175.800 -0.271 0.000 1.104 116 F CA 2.083 59.933 58.000 -0.250 0.000 1.232 116 F CB -0.647 38.150 39.000 -0.337 0.000 0.987 116 F HN 0.250 nan 8.300 nan 0.000 0.475 117 H N -0.074 118.746 119.070 -0.418 0.000 2.321 117 H HA -0.024 4.533 4.556 0.001 0.000 0.300 117 H C 2.570 177.579 175.328 -0.533 0.000 1.087 117 H CA 1.307 57.025 56.048 -0.549 0.000 1.319 117 H CB -1.230 28.378 29.762 -0.257 0.000 1.379 117 H HN 0.456 nan 8.280 nan 0.000 0.501 118 G N 0.209 108.863 108.800 -0.243 0.000 2.446 118 G HA2 -0.283 3.678 3.960 0.002 0.000 0.217 118 G HA3 -0.283 3.678 3.960 0.002 0.000 0.217 118 G C 1.855 176.489 174.900 -0.442 0.000 1.168 118 G CA 1.638 46.517 45.100 -0.369 0.000 0.771 118 G HN 0.357 nan 8.290 nan 0.000 0.551 119 T N 1.168 115.557 114.554 -0.274 0.000 2.652 119 T HA -0.155 4.196 4.350 0.002 0.000 0.267 119 T C 2.438 176.967 174.700 -0.286 0.000 1.039 119 T CA 1.683 63.652 62.100 -0.217 0.000 1.153 119 T CB -0.230 68.562 68.868 -0.128 0.000 0.863 119 T HN 0.615 nan 8.240 nan 0.000 0.428 120 R N 1.230 121.481 120.500 -0.415 0.000 2.120 120 R HA 0.016 4.357 4.340 0.002 0.000 0.234 120 R C 2.250 178.343 176.300 -0.345 0.000 1.123 120 R CA 1.350 57.222 56.100 -0.380 0.000 0.975 120 R CB -0.780 29.192 30.300 -0.547 0.000 0.866 120 R HN 0.341 nan 8.270 nan 0.000 0.446 121 L N 0.454 121.378 121.223 -0.498 0.000 2.179 121 L HA 0.070 4.411 4.340 0.002 0.000 0.208 121 L C 2.705 179.360 176.870 -0.359 0.000 1.096 121 L CA 1.003 55.526 54.840 -0.530 0.000 0.779 121 L CB -0.301 41.186 42.059 -0.954 0.000 0.922 121 L HN 0.370 nan 8.230 nan 0.000 0.443 122 A N -0.503 122.122 122.820 -0.325 0.000 1.984 122 A HA -0.065 4.256 4.320 0.002 0.000 0.214 122 A C 2.084 179.642 177.584 -0.044 0.000 1.173 122 A CA 0.513 52.519 52.037 -0.051 0.000 0.673 122 A CB -0.303 18.742 19.000 0.074 0.000 0.830 122 A HN 0.260 nan 8.150 nan 0.000 0.453 123 L N 0.590 121.757 121.223 -0.093 0.000 2.056 123 L HA 0.017 4.358 4.340 0.002 0.000 0.207 123 L C -0.882 175.961 176.870 -0.045 0.000 1.078 123 L CA 2.032 56.831 54.840 -0.068 0.000 0.749 123 L CB -1.140 40.868 42.059 -0.084 0.000 0.901 123 L HN 0.127 nan 8.230 nan 0.000 0.433 124 P HA -0.125 nan 4.420 nan 0.000 0.216 124 P C 1.600 178.897 177.300 -0.005 0.000 1.153 124 P CA 1.865 64.948 63.100 -0.027 0.000 0.858 124 P CB -0.371 31.309 31.700 -0.032 0.000 0.789 125 G N -1.129 107.676 108.800 0.008 0.000 2.408 125 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 125 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 125 G C 1.462 176.388 174.900 0.044 0.000 1.150 125 G CA 0.702 45.822 45.100 0.033 0.000 0.776 125 G HN 0.194 nan 8.290 nan 0.000 0.542 126 M N -0.066 119.555 119.600 0.036 0.000 2.086 126 M HA -0.036 4.445 4.480 0.002 0.000 0.261 126 M C 2.784 179.098 176.300 0.024 0.000 1.067 126 M CA 1.345 56.667 55.300 0.037 0.000 1.116 126 M CB -0.292 32.303 32.600 -0.009 0.000 1.348 126 M HN 0.112 nan 8.290 nan 0.000 0.407 127 R N 0.163 120.663 120.500 -0.000 0.000 2.081 127 R HA -0.088 4.253 4.340 0.002 0.000 0.235 127 R C 2.384 178.694 176.300 0.016 0.000 1.131 127 R CA 1.507 57.605 56.100 -0.002 0.000 0.960 127 R CB -0.578 29.714 30.300 -0.014 0.000 0.856 127 R HN 0.393 nan 8.270 nan 0.000 0.436 128 A N 1.188 124.020 122.820 0.020 0.000 1.902 128 A HA -0.158 4.163 4.320 0.002 0.000 0.217 128 A C 1.949 179.556 177.584 0.038 0.000 1.181 128 A CA 1.241 53.293 52.037 0.024 0.000 0.623 128 A CB -0.293 18.720 19.000 0.022 0.000 0.818 128 A HN 0.219 nan 8.150 nan 0.000 0.443 129 R N -1.013 119.521 120.500 0.058 0.000 2.313 129 R HA 0.022 4.363 4.340 0.002 0.000 0.199 129 R C 0.195 176.559 176.300 0.107 0.000 0.958 129 R CA 0.275 56.422 56.100 0.079 0.000 1.047 129 R CB -0.171 30.190 30.300 0.101 0.000 0.955 129 R HN 0.497 nan 8.270 nan 0.000 0.481 130 N N 0.388 119.141 118.700 0.088 0.000 2.698 130 N HA -0.237 4.504 4.740 0.002 0.000 0.258 130 N C -1.764 173.859 175.510 0.188 0.000 0.978 130 N CA 0.977 54.081 53.050 0.090 0.000 0.777 130 N CB -0.623 37.901 38.487 0.062 0.000 0.907 130 N HN 0.423 nan 8.380 nan 0.000 0.543 131 W N -0.602 120.684 121.300 -0.023 0.000 3.953 131 W HA 0.572 5.234 4.660 0.004 0.000 0.286 131 W C -0.410 176.091 176.519 -0.030 0.000 1.256 131 W CA 0.187 57.515 57.345 -0.030 0.000 1.244 131 W CB 0.867 30.309 29.460 -0.030 0.000 1.262 131 W HN 0.358 nan 8.180 nan 0.000 0.522 132 G N 3.865 112.267 108.800 -0.663 0.000 2.519 132 G HA2 0.653 4.614 3.960 0.002 0.000 0.292 132 G HA3 0.653 4.614 3.960 0.002 0.000 0.292 132 G C -2.170 172.275 174.900 -0.758 0.000 1.507 132 G CA -1.169 43.634 45.100 -0.494 0.000 0.806 132 G HN 0.247 nan 8.290 nan 0.000 0.523 133 R N 0.260 120.471 120.500 -0.480 0.000 2.538 133 R HA 0.489 4.830 4.340 0.002 0.000 0.292 133 R C -1.102 175.092 176.300 -0.177 0.000 1.008 133 R CA -0.689 55.194 56.100 -0.363 0.000 0.896 133 R CB 1.831 31.934 30.300 -0.328 0.000 1.187 133 R HN 0.519 nan 8.270 nan 0.000 0.440 134 I N 4.394 124.868 120.570 -0.160 0.000 2.362 134 I HA 0.429 4.600 4.170 0.002 0.000 0.289 134 I C -0.318 175.735 176.117 -0.105 0.000 0.994 134 I CA -0.814 60.426 61.300 -0.100 0.000 1.158 134 I CB 1.456 39.404 38.000 -0.086 0.000 1.315 134 I HN 0.370 nan 8.210 nan 0.000 0.451 135 I N 5.946 126.472 120.570 -0.073 0.000 2.410 135 I HA 0.280 4.451 4.170 0.002 0.000 0.286 135 I C -0.424 175.662 176.117 -0.051 0.000 1.009 135 I CA -0.143 61.112 61.300 -0.074 0.000 1.111 135 I CB 1.259 39.224 38.000 -0.058 0.000 1.262 135 I HN 0.473 nan 8.210 nan 0.000 0.443 136 N N 6.797 125.459 118.700 -0.063 0.000 2.426 136 N HA 0.407 5.148 4.740 0.002 0.000 0.257 136 N C -0.806 174.675 175.510 -0.049 0.000 1.002 136 N CA -0.710 52.309 53.050 -0.052 0.000 0.942 136 N CB 1.314 39.763 38.487 -0.063 0.000 1.112 136 N HN 0.356 nan 8.380 nan 0.000 0.499 137 I N 2.848 123.397 120.570 -0.034 0.000 2.329 137 I HA 0.140 4.311 4.170 0.002 0.000 0.295 137 I C 1.037 177.123 176.117 -0.051 0.000 1.109 137 I CA 0.112 61.395 61.300 -0.027 0.000 1.297 137 I CB -0.538 37.459 38.000 -0.006 0.000 1.433 137 I HN 0.614 nan 8.210 nan 0.000 0.509 138 A N 5.155 127.932 122.820 -0.071 0.000 3.909 138 A HA 0.722 5.043 4.320 0.002 0.000 0.180 138 A C 0.539 178.052 177.584 -0.119 0.000 1.812 138 A CA 0.155 52.121 52.037 -0.118 0.000 1.557 138 A CB 0.437 19.357 19.000 -0.132 0.000 1.216 138 A HN 0.599 nan 8.150 nan 0.000 0.386 139 S N -3.554 112.058 115.700 -0.147 0.000 2.683 139 S HA 0.253 4.724 4.470 0.002 0.000 0.278 139 S C 0.550 174.982 174.600 -0.281 0.000 1.059 139 S CA 0.137 58.235 58.200 -0.169 0.000 0.847 139 S CB 0.438 63.591 63.200 -0.079 0.000 1.078 139 S HN 1.793 nan 8.310 nan 0.000 0.456 140 V N 1.347 120.974 119.914 -0.478 0.000 2.453 140 V HA -0.122 3.999 4.120 0.002 0.000 0.252 140 V C 1.880 177.624 176.094 -0.583 0.000 1.068 140 V CA 2.107 63.990 62.300 -0.695 0.000 1.070 140 V CB -1.291 29.666 31.823 -1.443 0.000 0.664 140 V HN 0.911 nan 8.190 nan 0.000 0.461 141 H N 1.096 119.993 119.070 -0.288 0.000 2.563 141 H HA 0.186 4.743 4.556 0.002 0.000 0.272 141 H C 2.218 177.504 175.328 -0.069 0.000 1.005 141 H CA 0.928 56.933 56.048 -0.071 0.000 1.171 141 H CB -0.166 29.658 29.762 0.104 0.000 1.351 141 H HN 0.618 nan 8.280 nan 0.000 0.602 142 G N -0.297 108.391 108.800 -0.187 0.000 2.813 142 G HA2 0.034 3.995 3.960 0.002 0.000 0.209 142 G HA3 0.034 3.995 3.960 0.002 0.000 0.209 142 G C 1.448 175.800 174.900 -0.914 0.000 1.150 142 G CA 0.001 44.849 45.100 -0.419 0.000 0.785 142 G HN 0.306 nan 8.290 nan 0.000 0.535 143 L N -0.526 120.357 121.223 -0.566 0.000 2.766 143 L HA 0.301 4.642 4.340 0.002 0.000 0.241 143 L C 0.389 177.247 176.870 -0.020 0.000 1.080 143 L CA -0.008 54.619 54.840 -0.354 0.000 0.909 143 L CB 0.856 42.804 42.059 -0.186 0.000 1.277 143 L HN 0.116 nan 8.230 nan 0.000 0.510 144 V N -3.668 116.327 119.914 0.136 0.000 3.160 144 V HA 0.926 5.047 4.120 0.002 0.000 0.310 144 V C -0.195 176.152 176.094 0.421 0.000 1.181 144 V CA -0.546 61.924 62.300 0.283 0.000 1.047 144 V CB 1.229 33.191 31.823 0.231 0.000 1.068 144 V HN -0.018 nan 8.190 nan 0.000 0.441 145 G N 0.080 109.081 108.800 0.335 0.000 2.491 145 G HA2 0.707 4.668 3.960 0.002 0.000 0.327 145 G HA3 0.707 4.668 3.960 0.002 0.000 0.327 145 G C -0.727 174.403 174.900 0.383 0.000 1.189 145 G CA -0.594 44.692 45.100 0.310 0.000 0.956 145 G HN 1.039 nan 8.290 nan 0.000 0.491 146 S N -1.141 114.726 115.700 0.278 0.000 2.569 146 S HA 0.619 5.090 4.470 0.002 0.000 0.280 146 S C 0.125 174.802 174.600 0.127 0.000 1.111 146 S CA -0.620 57.730 58.200 0.251 0.000 0.887 146 S CB 1.706 65.101 63.200 0.325 0.000 1.095 146 S HN 1.064 nan 8.310 nan 0.000 0.476 147 T N -0.369 114.258 114.554 0.121 0.000 2.946 147 T HA 0.451 4.802 4.350 0.002 0.000 0.311 147 T C 1.365 176.123 174.700 0.096 0.000 1.063 147 T CA 0.430 62.588 62.100 0.098 0.000 1.139 147 T CB 0.232 69.152 68.868 0.088 0.000 0.994 147 T HN 1.611 nan 8.240 nan 0.000 0.547 148 G N 2.281 111.152 108.800 0.119 0.000 2.179 148 G HA2 -0.273 3.688 3.960 0.002 0.000 0.260 148 G HA3 -0.273 3.688 3.960 0.002 0.000 0.260 148 G C 0.345 175.387 174.900 0.237 0.000 0.977 148 G CA 0.346 45.544 45.100 0.164 0.000 0.641 148 G HN 0.812 nan 8.290 nan 0.000 0.533 149 K N 0.340 120.829 120.400 0.148 0.000 2.861 149 K HA 0.633 4.953 4.320 0.002 0.000 0.210 149 K C 2.071 178.707 176.600 0.059 0.000 1.112 149 K CA 0.278 56.641 56.287 0.127 0.000 1.076 149 K CB 0.508 32.959 32.500 -0.081 0.000 0.853 149 K HN 0.357 nan 8.250 nan 0.000 0.463 150 A N 1.392 124.202 122.820 -0.018 0.000 1.884 150 A HA -0.278 4.043 4.320 0.002 0.000 0.219 150 A C 2.309 179.811 177.584 -0.137 0.000 1.197 150 A CA 2.492 54.461 52.037 -0.113 0.000 0.637 150 A CB -0.540 18.354 19.000 -0.177 0.000 0.827 150 A HN 0.445 nan 8.150 nan 0.000 0.450 151 A N -2.362 120.187 122.820 -0.451 0.000 1.897 151 A HA -0.025 4.296 4.320 0.002 0.000 0.215 151 A C 2.174 179.577 177.584 -0.301 0.000 1.181 151 A CA 1.560 53.257 52.037 -0.566 0.000 0.620 151 A CB -0.731 17.947 19.000 -0.537 0.000 0.821 151 A HN 0.726 nan 8.150 nan 0.000 0.443 152 Y N 0.384 120.576 120.300 -0.181 0.000 2.163 152 Y HA -0.157 4.393 4.550 0.001 0.000 0.288 152 Y C 2.361 178.209 175.900 -0.088 0.000 1.136 152 Y CA 1.929 59.965 58.100 -0.108 0.000 1.147 152 Y CB -0.091 38.338 38.460 -0.052 0.000 0.987 152 Y HN 0.078 nan 8.280 nan 0.000 0.509 153 V N 0.360 120.299 119.914 0.041 0.000 2.343 153 V HA -0.344 3.777 4.120 0.002 0.000 0.247 153 V C 2.634 178.726 176.094 -0.003 0.000 1.051 153 V CA 1.746 64.081 62.300 0.058 0.000 1.036 153 V CB -1.558 30.299 31.823 0.057 0.000 0.654 153 V HN 0.568 nan 8.190 nan 0.000 0.451 154 A N 0.155 122.915 122.820 -0.101 0.000 1.865 154 A HA -0.183 4.138 4.320 0.002 0.000 0.217 154 A C 2.456 179.959 177.584 -0.135 0.000 1.191 154 A CA 2.431 54.401 52.037 -0.112 0.000 0.623 154 A CB -0.969 17.972 19.000 -0.098 0.000 0.826 154 A HN 0.582 nan 8.150 nan 0.000 0.444 155 A N -0.523 122.145 122.820 -0.253 0.000 1.883 155 A HA -0.168 4.153 4.320 0.002 0.000 0.217 155 A C 2.113 179.573 177.584 -0.206 0.000 1.186 155 A CA 1.922 53.806 52.037 -0.254 0.000 0.624 155 A CB -0.395 18.420 19.000 -0.308 0.000 0.822 155 A HN 0.371 nan 8.150 nan 0.000 0.444 156 K N -0.747 119.496 120.400 -0.262 0.000 2.097 156 K HA -0.137 4.184 4.320 0.002 0.000 0.205 156 K C 1.841 178.371 176.600 -0.117 0.000 1.050 156 K CA 1.768 57.908 56.287 -0.244 0.000 0.938 156 K CB -0.679 31.601 32.500 -0.366 0.000 0.718 156 K HN 0.697 nan 8.250 nan 0.000 0.442 157 H N -0.055 118.934 119.070 -0.135 0.000 2.352 157 H HA -0.074 4.483 4.556 0.002 0.000 0.299 157 H C 2.116 177.393 175.328 -0.084 0.000 1.097 157 H CA 1.852 57.850 56.048 -0.084 0.000 1.311 157 H CB -0.553 29.179 29.762 -0.050 0.000 1.377 157 H HN 0.383 nan 8.280 nan 0.000 0.504 158 G N -0.178 108.636 108.800 0.023 0.000 2.440 158 G HA2 -0.244 3.717 3.960 0.002 0.000 0.218 158 G HA3 -0.244 3.717 3.960 0.002 0.000 0.218 158 G C 1.845 176.710 174.900 -0.057 0.000 1.154 158 G CA 1.272 46.354 45.100 -0.031 0.000 0.767 158 G HN 0.314 nan 8.290 nan 0.000 0.552 159 V N 0.404 120.270 119.914 -0.081 0.000 2.295 159 V HA -0.173 3.948 4.120 0.002 0.000 0.246 159 V C 3.022 179.065 176.094 -0.084 0.000 1.049 159 V CA 1.479 63.728 62.300 -0.086 0.000 1.024 159 V CB -0.433 31.325 31.823 -0.108 0.000 0.648 159 V HN 0.251 nan 8.190 nan 0.000 0.447 160 V N 0.911 120.765 119.914 -0.100 0.000 2.332 160 V HA -0.230 3.891 4.120 0.002 0.000 0.248 160 V C 2.609 178.660 176.094 -0.071 0.000 1.055 160 V CA 2.328 64.568 62.300 -0.100 0.000 1.038 160 V CB -1.402 30.332 31.823 -0.148 0.000 0.651 160 V HN 0.622 nan 8.190 nan 0.000 0.450 161 G N -0.274 108.495 108.800 -0.053 0.000 2.433 161 G HA2 -0.266 3.695 3.960 0.002 0.000 0.216 161 G HA3 -0.266 3.695 3.960 0.002 0.000 0.216 161 G C 1.571 176.443 174.900 -0.046 0.000 1.186 161 G CA 1.144 46.221 45.100 -0.039 0.000 0.779 161 G HN 0.431 nan 8.290 nan 0.000 0.543 162 L N 1.162 122.355 121.223 -0.051 0.000 2.013 162 L HA -0.085 4.256 4.340 0.002 0.000 0.212 162 L C 2.907 179.749 176.870 -0.047 0.000 1.073 162 L CA 2.778 57.590 54.840 -0.047 0.000 0.753 162 L CB -1.166 40.869 42.059 -0.041 0.000 0.890 162 L HN 0.228 nan 8.230 nan 0.000 0.432 163 T N -0.210 114.309 114.554 -0.058 0.000 2.665 163 T HA -0.270 4.081 4.350 0.002 0.000 0.268 163 T C 1.853 176.512 174.700 -0.069 0.000 1.035 163 T CA 2.121 64.178 62.100 -0.071 0.000 1.151 163 T CB -0.236 68.581 68.868 -0.085 0.000 0.862 163 T HN 0.395 nan 8.240 nan 0.000 0.438 164 K N 0.410 120.775 120.400 -0.059 0.000 2.032 164 K HA -0.071 4.250 4.320 0.002 0.000 0.209 164 K C 2.359 178.931 176.600 -0.046 0.000 1.048 164 K CA 1.162 57.419 56.287 -0.050 0.000 0.927 164 K CB -0.577 31.900 32.500 -0.038 0.000 0.712 164 K HN 0.142 nan 8.250 nan 0.000 0.441 165 V N 1.093 120.982 119.914 -0.042 0.000 2.287 165 V HA -0.239 3.881 4.120 0.002 0.000 0.248 165 V C 2.273 178.343 176.094 -0.040 0.000 1.053 165 V CA 1.656 63.934 62.300 -0.037 0.000 1.027 165 V CB -0.408 31.394 31.823 -0.036 0.000 0.646 165 V HN 0.109 nan 8.190 nan 0.000 0.447 166 V N 0.912 120.799 119.914 -0.044 0.000 2.358 166 V HA -0.151 3.970 4.120 0.002 0.000 0.246 166 V C 2.663 178.717 176.094 -0.066 0.000 1.047 166 V CA 2.040 64.310 62.300 -0.051 0.000 1.035 166 V CB -1.502 30.289 31.823 -0.052 0.000 0.658 166 V HN 0.606 nan 8.190 nan 0.000 0.452 167 G N 0.010 108.765 108.800 -0.073 0.000 2.440 167 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 167 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 167 G C 1.587 176.447 174.900 -0.066 0.000 1.154 167 G CA 1.048 46.098 45.100 -0.083 0.000 0.767 167 G HN 0.476 nan 8.290 nan 0.000 0.552 168 L N -0.191 121.001 121.223 -0.052 0.000 2.072 168 L HA 0.027 4.368 4.340 0.002 0.000 0.205 168 L C 2.839 179.685 176.870 -0.040 0.000 1.079 168 L CA 0.995 55.810 54.840 -0.041 0.000 0.752 168 L CB -0.390 41.650 42.059 -0.032 0.000 0.906 168 L HN 0.243 nan 8.230 nan 0.000 0.436 169 E N -0.328 119.848 120.200 -0.040 0.000 2.153 169 E HA -0.179 4.172 4.350 0.002 0.000 0.194 169 E C 1.737 178.311 176.600 -0.043 0.000 0.988 169 E CA 1.743 58.121 56.400 -0.036 0.000 0.811 169 E CB 0.004 29.684 29.700 -0.033 0.000 0.746 169 E HN 0.545 nan 8.360 nan 0.000 0.466 170 T N -2.582 111.939 114.554 -0.056 0.000 3.122 170 T HA 0.394 4.745 4.350 0.002 0.000 0.250 170 T C 1.668 176.327 174.700 -0.069 0.000 1.067 170 T CA 0.301 62.360 62.100 -0.068 0.000 0.966 170 T CB 0.618 69.432 68.868 -0.090 0.000 1.002 170 T HN 0.084 nan 8.240 nan 0.000 0.542 171 A N 2.584 125.369 122.820 -0.058 0.000 1.940 171 A HA -0.052 4.269 4.320 0.002 0.000 0.219 171 A C 2.510 180.066 177.584 -0.046 0.000 1.176 171 A CA 1.907 53.911 52.037 -0.054 0.000 0.631 171 A CB -1.326 17.649 19.000 -0.042 0.000 0.814 171 A HN 0.695 nan 8.150 nan 0.000 0.446 172 T N -1.751 112.780 114.554 -0.038 0.000 3.194 172 T HA 0.250 4.601 4.350 0.002 0.000 0.251 172 T C 0.735 175.416 174.700 -0.032 0.000 1.132 172 T CA 0.582 62.665 62.100 -0.029 0.000 1.028 172 T CB -0.631 68.224 68.868 -0.021 0.000 0.976 172 T HN 0.627 nan 8.240 nan 0.000 0.535 173 S N 0.454 116.126 115.700 -0.046 0.000 2.759 173 S HA 0.478 4.949 4.470 0.002 0.000 0.310 173 S C 0.400 174.958 174.600 -0.071 0.000 1.123 173 S CA -1.021 57.150 58.200 -0.048 0.000 0.959 173 S CB 1.137 64.305 63.200 -0.054 0.000 1.172 173 S HN 0.047 nan 8.310 nan 0.000 0.539 174 N N 0.135 118.792 118.700 -0.072 0.000 2.370 174 N HA 0.161 4.902 4.740 0.002 0.000 0.198 174 N C -0.431 174.914 175.510 -0.274 0.000 1.156 174 N CA 0.169 53.146 53.050 -0.123 0.000 0.839 174 N CB -0.077 38.392 38.487 -0.030 0.000 0.989 174 N HN 0.391 nan 8.380 nan 0.000 0.468 175 V N 1.195 120.975 119.914 -0.223 0.000 2.439 175 V HA 0.308 4.429 4.120 0.002 0.000 0.282 175 V C 0.696 176.638 176.094 -0.253 0.000 1.039 175 V CA -0.605 61.527 62.300 -0.280 0.000 0.913 175 V CB 1.288 33.002 31.823 -0.182 0.000 0.983 175 V HN 0.195 nan 8.190 nan 0.000 0.460 176 T N 1.211 115.581 114.554 -0.307 0.000 2.932 176 T HA 0.647 4.998 4.350 0.002 0.000 0.289 176 T C -0.684 173.886 174.700 -0.217 0.000 1.039 176 T CA -0.775 61.180 62.100 -0.241 0.000 1.024 176 T CB 1.767 70.479 68.868 -0.259 0.000 1.090 176 T HN 0.797 nan 8.240 nan 0.000 0.496 177 C N 3.218 122.409 119.300 -0.181 0.000 2.481 177 C HA 0.787 5.248 4.460 0.002 0.000 0.324 177 C C -1.218 173.668 174.990 -0.173 0.000 1.170 177 C CA -0.408 58.514 59.018 -0.161 0.000 1.361 177 C CB -0.133 27.534 27.740 -0.122 0.000 1.977 177 C HN 0.991 nan 8.230 nan 0.000 0.459 178 N N 2.459 121.045 118.700 -0.190 0.000 2.774 178 N HA 0.815 5.556 4.740 0.002 0.000 0.264 178 N C -1.194 174.209 175.510 -0.179 0.000 1.415 178 N CA -0.388 52.523 53.050 -0.231 0.000 0.815 178 N CB 2.211 40.476 38.487 -0.371 0.000 1.514 178 N HN 0.914 nan 8.380 nan 0.000 0.523 179 A N 0.513 123.229 122.820 -0.174 0.000 2.401 179 A HA 0.777 5.098 4.320 0.002 0.000 0.310 179 A C -0.824 176.714 177.584 -0.077 0.000 1.075 179 A CA -0.552 51.419 52.037 -0.110 0.000 0.746 179 A CB 0.886 19.830 19.000 -0.094 0.000 1.277 179 A HN 0.558 nan 8.150 nan 0.000 0.425 180 I N 0.537 121.086 120.570 -0.034 0.000 2.441 180 I HA 0.336 4.507 4.170 0.002 0.000 0.295 180 I C -0.803 175.313 176.117 -0.002 0.000 0.994 180 I CA -0.434 60.883 61.300 0.028 0.000 1.144 180 I CB 1.911 39.941 38.000 0.051 0.000 1.314 180 I HN 0.548 nan 8.210 nan 0.000 0.445 181 C N 6.958 126.259 119.300 0.003 0.000 2.357 181 C HA 0.392 4.853 4.460 0.002 0.000 0.300 181 C C -2.382 172.564 174.990 -0.073 0.000 1.074 181 C CA -1.492 57.486 59.018 -0.066 0.000 1.566 181 C CB -0.112 27.569 27.740 -0.099 0.000 1.791 181 C HN 0.415 nan 8.230 nan 0.000 0.415 182 P HA 0.321 nan 4.420 nan 0.000 0.278 182 P C 0.506 177.729 177.300 -0.129 0.000 1.238 182 P CA 0.461 63.546 63.100 -0.024 0.000 0.794 182 P CB 0.885 32.605 31.700 0.033 0.000 0.955 183 G N 0.647 109.420 108.800 -0.044 0.000 2.873 183 G HA2 0.086 4.047 3.960 0.002 0.000 0.170 183 G HA3 0.086 4.047 3.960 0.002 0.000 0.170 183 G C -0.996 173.988 174.900 0.141 0.000 1.608 183 G CA -0.645 44.427 45.100 -0.046 0.000 1.084 183 G HN 0.401 nan 8.290 nan 0.000 0.563 184 W N -0.186 121.326 121.300 0.353 0.000 2.308 184 W HA 0.439 5.100 4.660 0.001 0.000 0.324 184 W C -0.158 176.611 176.519 0.417 0.000 1.387 184 W CA -0.139 57.445 57.345 0.398 0.000 1.250 184 W CB 0.734 30.440 29.460 0.410 0.000 1.257 184 W HN 0.038 nan 8.180 nan 0.000 0.554 185 V N 5.747 126.009 119.914 0.580 0.000 2.628 185 V HA 0.225 4.346 4.120 0.002 0.000 0.306 185 V C -0.388 175.788 176.094 0.137 0.000 1.045 185 V CA -1.329 61.186 62.300 0.359 0.000 0.905 185 V CB 1.692 33.621 31.823 0.177 0.000 0.997 185 V HN 0.205 nan 8.190 nan 0.000 0.436 186 L N 5.720 126.835 121.223 -0.179 0.000 2.536 186 L HA 0.367 4.708 4.340 0.002 0.000 0.282 186 L C 0.684 177.416 176.870 -0.230 0.000 1.147 186 L CA 0.784 55.281 54.840 -0.573 0.000 0.936 186 L CB -0.032 41.632 42.059 -0.659 0.000 1.279 186 L HN 0.980 nan 8.230 nan 0.000 0.461 187 T N 2.068 116.536 114.554 -0.144 0.000 2.948 187 T HA 0.556 4.907 4.350 0.002 0.000 0.285 187 T C -1.847 172.815 174.700 -0.063 0.000 1.019 187 T CA -1.799 60.265 62.100 -0.060 0.000 1.013 187 T CB 1.267 70.134 68.868 -0.001 0.000 1.117 187 T HN 0.287 nan 8.240 nan 0.000 0.533 188 P HA -0.030 nan 4.420 nan 0.000 0.216 188 P C 1.641 178.937 177.300 -0.007 0.000 1.150 188 P CA 0.304 63.390 63.100 -0.023 0.000 0.837 188 P CB -0.046 31.649 31.700 -0.007 0.000 0.786 189 L N -0.654 120.576 121.223 0.011 0.000 2.046 189 L HA -0.122 4.219 4.340 0.002 0.000 0.208 189 L C 2.198 179.097 176.870 0.048 0.000 1.077 189 L CA 1.778 56.638 54.840 0.033 0.000 0.747 189 L CB -1.054 41.031 42.059 0.045 0.000 0.896 189 L HN -0.193 nan 8.230 nan 0.000 0.432 190 V N -0.874 119.070 119.914 0.049 0.000 2.379 190 V HA -0.262 3.859 4.120 0.002 0.000 0.245 190 V C 2.512 178.606 176.094 0.000 0.000 1.044 190 V CA 1.608 63.959 62.300 0.084 0.000 1.036 190 V CB -0.494 31.397 31.823 0.114 0.000 0.664 190 V HN 0.531 nan 8.190 nan 0.000 0.453 191 Q N 0.914 120.675 119.800 -0.066 0.000 2.124 191 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 191 Q C 2.179 178.167 176.000 -0.019 0.000 0.977 191 Q CA 2.145 57.907 55.803 -0.069 0.000 0.850 191 Q CB -0.421 28.268 28.738 -0.082 0.000 0.901 191 Q HN 0.618 nan 8.270 nan 0.000 0.429 192 K N -0.402 119.996 120.400 -0.003 0.000 2.063 192 K HA -0.235 4.086 4.320 0.002 0.000 0.208 192 K C 2.126 178.739 176.600 0.021 0.000 1.048 192 K CA 1.719 58.012 56.287 0.011 0.000 0.928 192 K CB -0.075 32.436 32.500 0.018 0.000 0.713 192 K HN 0.338 nan 8.250 nan 0.000 0.442 193 Q N 0.315 120.138 119.800 0.037 0.000 2.030 193 Q HA -0.184 4.157 4.340 0.002 0.000 0.204 193 Q C 2.213 178.233 176.000 0.032 0.000 0.986 193 Q CA 2.069 57.900 55.803 0.047 0.000 0.843 193 Q CB -0.201 28.586 28.738 0.081 0.000 0.904 193 Q HN 0.387 nan 8.270 nan 0.000 0.420 194 I N 1.015 121.603 120.570 0.030 0.000 2.127 194 I HA -0.302 3.869 4.170 0.002 0.000 0.241 194 I C 1.730 177.851 176.117 0.006 0.000 1.075 194 I CA 1.202 62.513 61.300 0.018 0.000 1.334 194 I CB -0.316 37.699 38.000 0.024 0.000 1.040 194 I HN 0.143 nan 8.210 nan 0.000 0.405 195 D N 0.770 121.172 120.400 0.003 0.000 2.149 195 D HA -0.185 4.456 4.640 0.002 0.000 0.198 195 D C 1.788 178.090 176.300 0.003 0.000 0.990 195 D CA 1.266 55.266 54.000 0.000 0.000 0.839 195 D CB -0.411 40.388 40.800 -0.002 0.000 0.948 195 D HN 0.308 nan 8.370 nan 0.000 0.460 196 D N 0.013 120.418 120.400 0.008 0.000 2.144 196 D HA -0.090 4.551 4.640 0.002 0.000 0.199 196 D C 2.162 178.466 176.300 0.007 0.000 0.984 196 D CA 0.550 54.555 54.000 0.009 0.000 0.834 196 D CB 0.050 40.859 40.800 0.015 0.000 0.955 196 D HN 0.032 nan 8.370 nan 0.000 0.465 197 R N 0.703 121.207 120.500 0.006 0.000 2.070 197 R HA -0.014 4.327 4.340 0.002 0.000 0.233 197 R C 2.204 178.503 176.300 -0.002 0.000 1.137 197 R CA 1.212 57.313 56.100 0.002 0.000 0.945 197 R CB -1.038 29.262 30.300 -0.001 0.000 0.845 197 R HN 0.165 nan 8.270 nan 0.000 0.430 198 A N 1.112 123.930 122.820 -0.003 0.000 1.908 198 A HA -0.148 4.173 4.320 0.002 0.000 0.218 198 A C 2.373 179.956 177.584 -0.002 0.000 1.181 198 A CA 2.131 54.165 52.037 -0.005 0.000 0.627 198 A CB -0.675 18.321 19.000 -0.006 0.000 0.818 198 A HN 0.395 nan 8.150 nan 0.000 0.445 199 A N -0.031 122.789 122.820 -0.000 0.000 1.978 199 A HA -0.221 4.100 4.320 0.002 0.000 0.220 199 A C 2.001 179.586 177.584 0.001 0.000 1.170 199 A CA 1.696 53.734 52.037 0.001 0.000 0.636 199 A CB -0.715 18.286 19.000 0.002 0.000 0.810 199 A HN 0.702 nan 8.150 nan 0.000 0.448 200 N N -1.091 117.610 118.700 0.001 0.000 2.457 200 N HA 0.030 4.771 4.740 0.002 0.000 0.180 200 N C 1.174 176.684 175.510 -0.000 0.000 1.050 200 N CA 1.353 54.403 53.050 0.001 0.000 0.906 200 N CB 0.084 38.572 38.487 0.002 0.000 0.968 200 N HN 0.552 nan 8.380 nan 0.000 0.445 201 G N -0.617 108.182 108.800 -0.002 0.000 2.255 201 G HA2 -0.171 3.790 3.960 0.002 0.000 0.196 201 G HA3 -0.171 3.790 3.960 0.002 0.000 0.196 201 G C 0.392 175.289 174.900 -0.005 0.000 0.998 201 G CA -0.019 45.079 45.100 -0.003 0.000 0.656 201 G HN 0.588 nan 8.290 nan 0.000 0.490 202 G N 0.046 108.843 108.800 -0.005 0.000 2.664 202 G HA2 0.417 4.378 3.960 0.002 0.000 0.242 202 G HA3 0.417 4.378 3.960 0.002 0.000 0.242 202 G C -0.291 174.601 174.900 -0.013 0.000 1.225 202 G CA 0.618 45.712 45.100 -0.008 0.000 0.849 202 G HN 0.461 nan 8.290 nan 0.000 0.581 203 D N 0.734 121.123 120.400 -0.018 0.000 2.312 203 D HA 0.328 4.969 4.640 0.002 0.000 0.252 203 D C -1.210 175.066 176.300 -0.040 0.000 1.150 203 D CA -1.541 52.443 54.000 -0.026 0.000 0.870 203 D CB 1.660 42.445 40.800 -0.026 0.000 1.153 203 D HN -0.013 nan 8.370 nan 0.000 0.457 204 P HA -0.137 nan 4.420 nan 0.000 0.215 204 P C 1.468 178.718 177.300 -0.084 0.000 1.153 204 P CA 0.804 63.879 63.100 -0.041 0.000 0.853 204 P CB 0.208 31.893 31.700 -0.026 0.000 0.788 205 L N -1.202 119.946 121.223 -0.126 0.000 2.093 205 L HA -0.194 4.147 4.340 0.002 0.000 0.208 205 L C 2.674 179.296 176.870 -0.414 0.000 1.085 205 L CA 1.305 55.976 54.840 -0.282 0.000 0.755 205 L CB -0.573 41.334 42.059 -0.254 0.000 0.904 205 L HN -0.036 nan 8.230 nan 0.000 0.435 206 Q N 0.128 119.809 119.800 -0.198 0.000 2.050 206 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 206 Q C 2.162 178.103 176.000 -0.097 0.000 0.980 206 Q CA 2.159 57.897 55.803 -0.108 0.000 0.840 206 Q CB -0.310 28.406 28.738 -0.037 0.000 0.898 206 Q HN 0.441 nan 8.270 nan 0.000 0.424 207 A N 0.437 123.205 122.820 -0.087 0.000 1.892 207 A HA -0.316 4.005 4.320 0.002 0.000 0.218 207 A C 2.096 179.623 177.584 -0.094 0.000 1.188 207 A CA 2.004 54.002 52.037 -0.064 0.000 0.631 207 A CB -0.926 18.054 19.000 -0.033 0.000 0.822 207 A HN 0.654 nan 8.150 nan 0.000 0.447 208 Q N -1.335 118.388 119.800 -0.128 0.000 2.030 208 Q HA -0.279 4.061 4.340 0.002 0.000 0.204 208 Q C 2.006 177.854 176.000 -0.253 0.000 0.986 208 Q CA 1.969 57.659 55.803 -0.189 0.000 0.843 208 Q CB -0.310 28.326 28.738 -0.169 0.000 0.904 208 Q HN 0.770 nan 8.270 nan 0.000 0.420 209 H N 0.677 119.629 119.070 -0.195 0.000 2.387 209 H HA -0.093 4.464 4.556 0.002 0.000 0.299 209 H C 1.695 176.904 175.328 -0.199 0.000 1.090 209 H CA 1.511 57.439 56.048 -0.200 0.000 1.332 209 H CB -0.265 29.419 29.762 -0.130 0.000 1.386 209 H HN 0.434 nan 8.280 nan 0.000 0.516 210 D N 0.170 120.543 120.400 -0.045 0.000 2.117 210 D HA -0.108 4.533 4.640 0.002 0.000 0.197 210 D C 2.279 178.494 176.300 -0.142 0.000 0.987 210 D CA 0.366 54.322 54.000 -0.073 0.000 0.829 210 D CB -0.144 40.626 40.800 -0.049 0.000 0.961 210 D HN 0.129 nan 8.370 nan 0.000 0.460 211 L N 0.372 121.451 121.223 -0.239 0.000 2.093 211 L HA -0.025 4.316 4.340 0.002 0.000 0.208 211 L C 2.227 178.718 176.870 -0.631 0.000 1.085 211 L CA 1.141 55.736 54.840 -0.409 0.000 0.755 211 L CB -0.720 41.003 42.059 -0.560 0.000 0.904 211 L HN 0.107 nan 8.230 nan 0.000 0.435 212 L N -1.712 119.126 121.223 -0.642 0.000 2.446 212 L HA 0.046 4.387 4.340 0.002 0.000 0.219 212 L C 2.500 179.192 176.870 -0.296 0.000 1.116 212 L CA 0.719 55.181 54.840 -0.630 0.000 0.844 212 L CB -0.767 40.930 42.059 -0.604 0.000 0.970 212 L HN 0.182 nan 8.230 nan 0.000 0.457 213 A N 0.627 123.317 122.820 -0.216 0.000 1.917 213 A HA -0.280 4.041 4.320 0.002 0.000 0.219 213 A C 2.260 179.761 177.584 -0.138 0.000 1.182 213 A CA 2.094 54.039 52.037 -0.152 0.000 0.633 213 A CB -0.472 18.461 19.000 -0.112 0.000 0.819 213 A HN 0.470 nan 8.150 nan 0.000 0.448 214 E N -1.071 119.058 120.200 -0.119 0.000 2.077 214 E HA -0.198 4.153 4.350 0.002 0.000 0.193 214 E C 1.375 177.843 176.600 -0.219 0.000 0.989 214 E CA 1.298 57.628 56.400 -0.116 0.000 0.800 214 E CB 0.057 29.725 29.700 -0.053 0.000 0.746 214 E HN 0.366 nan 8.360 nan 0.000 0.452 215 K N -0.501 119.707 120.400 -0.319 0.000 2.435 215 K HA 0.112 4.433 4.320 0.002 0.000 0.199 215 K C 0.190 176.401 176.600 -0.649 0.000 1.153 215 K CA 0.125 55.952 56.287 -0.766 0.000 0.974 215 K CB 0.956 32.608 32.500 -1.414 0.000 0.997 215 K HN 0.031 nan 8.250 nan 0.000 0.547 216 Q N 1.392 121.045 119.800 -0.245 0.000 2.607 216 Q HA 0.213 4.554 4.340 0.002 0.000 0.247 216 Q C -2.245 173.720 176.000 -0.059 0.000 1.033 216 Q CA -1.899 53.894 55.803 -0.017 0.000 0.769 216 Q CB 1.549 30.407 28.738 0.199 0.000 1.169 216 Q HN -0.186 nan 8.270 nan 0.000 0.508 217 P HA -0.257 nan 4.420 nan 0.000 0.217 217 P C 1.067 178.330 177.300 -0.063 0.000 1.151 217 P CA 1.766 64.830 63.100 -0.061 0.000 0.849 217 P CB 0.213 31.892 31.700 -0.034 0.000 0.787 218 S N -0.825 114.856 115.700 -0.032 0.000 2.474 218 S HA -0.097 4.374 4.470 0.002 0.000 0.235 218 S C 1.303 175.859 174.600 -0.074 0.000 0.997 218 S CA 0.654 58.832 58.200 -0.036 0.000 0.949 218 S CB -1.310 61.893 63.200 0.006 0.000 0.766 218 S HN 0.125 nan 8.310 nan 0.000 0.517 219 L N -0.877 120.280 121.223 -0.110 0.000 4.367 219 L HA -0.222 4.119 4.340 0.002 0.000 0.424 219 L C 0.328 177.122 176.870 -0.126 0.000 1.152 219 L CA 0.337 55.088 54.840 -0.149 0.000 0.974 219 L CB -2.591 39.332 42.059 -0.227 0.000 2.012 219 L HN 0.629 nan 8.230 nan 0.000 0.922 220 A N -0.622 122.128 122.820 -0.118 0.000 2.386 220 A HA 0.788 5.109 4.320 0.002 0.000 0.311 220 A C -0.424 177.122 177.584 -0.063 0.000 1.068 220 A CA -0.425 51.568 52.037 -0.074 0.000 0.743 220 A CB 0.773 19.800 19.000 0.045 0.000 1.258 220 A HN 0.071 nan 8.150 nan 0.000 0.429 221 F N 1.236 121.259 119.950 0.122 0.000 2.459 221 F HA 0.322 4.850 4.527 0.002 0.000 0.346 221 F C 0.853 176.776 175.800 0.205 0.000 1.128 221 F CA 0.044 58.142 58.000 0.164 0.000 1.268 221 F CB 1.061 40.131 39.000 0.118 0.000 1.161 221 F HN 0.296 nan 8.300 nan 0.000 0.583 222 V N 1.839 122.037 119.914 0.473 0.000 2.686 222 V HA 0.200 4.321 4.120 0.002 0.000 0.295 222 V C 0.337 176.576 176.094 0.242 0.000 1.055 222 V CA -0.421 62.129 62.300 0.418 0.000 1.050 222 V CB 1.132 33.155 31.823 0.334 0.000 0.984 222 V HN 0.881 nan 8.190 nan 0.000 0.482 223 T N 2.158 116.697 114.554 -0.024 0.000 2.918 223 T HA 0.446 4.797 4.350 0.002 0.000 0.286 223 T C -2.021 172.621 174.700 -0.095 0.000 1.026 223 T CA -2.168 59.812 62.100 -0.200 0.000 1.031 223 T CB 1.990 70.567 68.868 -0.484 0.000 1.046 223 T HN 0.365 nan 8.240 nan 0.000 0.479 224 P HA -0.107 nan 4.420 nan 0.000 0.216 224 P C 1.377 178.672 177.300 -0.009 0.000 1.150 224 P CA 1.072 64.164 63.100 -0.014 0.000 0.843 224 P CB 0.158 31.847 31.700 -0.019 0.000 0.787 225 E N -1.326 118.839 120.200 -0.057 0.000 2.077 225 E HA -0.260 4.091 4.350 0.002 0.000 0.193 225 E C 1.886 178.536 176.600 0.084 0.000 0.989 225 E CA 1.195 57.590 56.400 -0.009 0.000 0.800 225 E CB -0.376 29.308 29.700 -0.026 0.000 0.746 225 E HN 0.297 nan 8.360 nan 0.000 0.452 226 H N 0.435 119.538 119.070 0.056 0.000 2.319 226 H HA -0.145 4.412 4.556 0.001 0.000 0.299 226 H C 2.248 177.615 175.328 0.066 0.000 1.092 226 H CA 1.541 57.625 56.048 0.061 0.000 1.302 226 H CB -0.526 29.279 29.762 0.071 0.000 1.373 226 H HN 0.258 nan 8.280 nan 0.000 0.497 227 L N -0.452 120.887 121.223 0.193 0.000 2.093 227 L HA -0.059 4.282 4.340 0.002 0.000 0.208 227 L C 2.790 179.724 176.870 0.107 0.000 1.085 227 L CA 1.077 55.998 54.840 0.134 0.000 0.755 227 L CB -0.809 41.309 42.059 0.099 0.000 0.904 227 L HN 0.315 nan 8.230 nan 0.000 0.435 228 G N -0.352 108.500 108.800 0.086 0.000 2.418 228 G HA2 -0.223 3.738 3.960 0.002 0.000 0.217 228 G HA3 -0.223 3.738 3.960 0.002 0.000 0.217 228 G C 1.452 176.404 174.900 0.087 0.000 1.158 228 G CA 0.389 45.530 45.100 0.068 0.000 0.771 228 G HN 0.289 nan 8.290 nan 0.000 0.545 229 E N 0.190 120.454 120.200 0.107 0.000 2.110 229 E HA -0.055 4.296 4.350 0.002 0.000 0.193 229 E C 2.482 179.180 176.600 0.164 0.000 0.988 229 E CA 0.332 56.806 56.400 0.123 0.000 0.804 229 E CB -0.298 29.474 29.700 0.121 0.000 0.745 229 E HN 0.432 nan 8.360 nan 0.000 0.458 230 L N 0.655 121.977 121.223 0.165 0.000 2.027 230 L HA -0.149 4.192 4.340 0.002 0.000 0.206 230 L C 2.431 179.435 176.870 0.223 0.000 1.074 230 L CA 0.783 55.752 54.840 0.215 0.000 0.745 230 L CB -0.169 42.005 42.059 0.191 0.000 0.898 230 L HN -0.021 nan 8.230 nan 0.000 0.433 231 V N 0.195 120.193 119.914 0.140 0.000 2.282 231 V HA -0.347 3.774 4.120 0.002 0.000 0.249 231 V C 2.462 178.615 176.094 0.098 0.000 1.057 231 V CA 1.962 64.317 62.300 0.092 0.000 1.032 231 V CB -0.604 31.253 31.823 0.056 0.000 0.645 231 V HN 0.427 nan 8.190 nan 0.000 0.447 232 L N -0.322 120.969 121.223 0.113 0.000 2.042 232 L HA -0.182 4.158 4.340 0.002 0.000 0.210 232 L C 2.167 179.107 176.870 0.117 0.000 1.076 232 L CA 2.095 56.995 54.840 0.100 0.000 0.749 232 L CB -0.912 41.202 42.059 0.090 0.000 0.893 232 L HN 0.358 nan 8.230 nan 0.000 0.432 233 F N -0.250 119.741 119.950 0.068 0.000 2.095 233 F HA -0.240 4.287 4.527 0.001 0.000 0.298 233 F C 2.090 177.930 175.800 0.066 0.000 1.104 233 F CA 1.881 59.932 58.000 0.085 0.000 1.232 233 F CB -0.346 38.730 39.000 0.127 0.000 0.987 233 F HN 0.059 nan 8.300 nan 0.000 0.475 234 L N -0.750 120.516 121.223 0.071 0.000 2.265 234 L HA -0.256 4.085 4.340 0.002 0.000 0.215 234 L C 2.192 178.960 176.870 -0.170 0.000 1.117 234 L CA 0.772 55.549 54.840 -0.105 0.000 0.782 234 L CB -0.779 41.242 42.059 -0.063 0.000 0.914 234 L HN 0.289 nan 8.230 nan 0.000 0.441 235 C N -0.765 118.492 119.300 -0.072 0.000 2.562 235 C HA 0.053 4.514 4.460 0.002 0.000 0.266 235 C C 1.876 176.919 174.990 0.089 0.000 1.382 235 C CA -0.227 58.816 59.018 0.041 0.000 1.742 235 C CB -1.231 26.595 27.740 0.142 0.000 1.812 235 C HN 0.557 nan 8.230 nan 0.000 0.559 236 S N 0.380 116.018 115.700 -0.104 0.000 2.645 236 S HA 0.140 4.611 4.470 0.002 0.000 0.266 236 S C 0.950 175.498 174.600 -0.088 0.000 1.258 236 S CA -0.202 57.936 58.200 -0.104 0.000 0.990 236 S CB 0.628 63.694 63.200 -0.223 0.000 0.967 236 S HN 0.521 nan 8.310 nan 0.000 0.556 237 E N 0.634 120.814 120.200 -0.034 0.000 2.160 237 E HA -0.179 4.172 4.350 0.002 0.000 0.195 237 E C 2.028 178.583 176.600 -0.075 0.000 0.991 237 E CA 1.169 57.563 56.400 -0.009 0.000 0.810 237 E CB -0.540 29.167 29.700 0.012 0.000 0.742 237 E HN 0.830 nan 8.360 nan 0.000 0.466 238 A N 0.329 123.054 122.820 -0.157 0.000 2.121 238 A HA -0.044 4.277 4.320 0.002 0.000 0.218 238 A C 2.113 179.559 177.584 -0.230 0.000 1.154 238 A CA 1.269 53.215 52.037 -0.152 0.000 0.679 238 A CB -0.465 18.474 19.000 -0.102 0.000 0.795 238 A HN 0.363 nan 8.150 nan 0.000 0.458 239 G N -0.318 108.247 108.800 -0.391 0.000 2.985 239 G HA2 0.127 4.088 3.960 0.002 0.000 0.209 239 G HA3 0.127 4.088 3.960 0.002 0.000 0.209 239 G C 1.518 176.320 174.900 -0.163 0.000 1.165 239 G CA 0.935 45.860 45.100 -0.291 0.000 0.776 239 G HN 0.710 nan 8.290 nan 0.000 0.541 240 S N 0.020 115.653 115.700 -0.112 0.000 2.419 240 S HA -0.078 4.392 4.470 0.002 0.000 0.233 240 S C 1.694 176.245 174.600 -0.082 0.000 1.016 240 S CA 0.865 59.007 58.200 -0.097 0.000 0.974 240 S CB 0.004 63.178 63.200 -0.043 0.000 0.786 240 S HN 0.258 nan 8.310 nan 0.000 0.492 241 Q N 0.861 120.637 119.800 -0.040 0.000 2.188 241 Q HA 0.397 4.738 4.340 0.002 0.000 0.212 241 Q C -0.570 175.424 176.000 -0.011 0.000 0.846 241 Q CA -0.053 55.738 55.803 -0.021 0.000 0.989 241 Q CB 0.832 29.577 28.738 0.012 0.000 1.114 241 Q HN 0.424 nan 8.270 nan 0.000 0.488 242 V N 2.265 122.151 119.914 -0.046 0.000 2.389 242 V HA 0.294 4.415 4.120 0.002 0.000 0.264 242 V C 0.197 176.189 176.094 -0.169 0.000 1.049 242 V CA 0.013 62.255 62.300 -0.097 0.000 0.932 242 V CB 0.361 32.046 31.823 -0.229 0.000 1.011 242 V HN 0.120 nan 8.190 nan 0.000 0.475 243 R N 3.315 123.737 120.500 -0.130 0.000 2.510 243 R HA 0.526 4.867 4.340 0.002 0.000 0.287 243 R C 0.741 176.976 176.300 -0.109 0.000 1.084 243 R CA -0.272 55.752 56.100 -0.127 0.000 0.934 243 R CB 1.899 32.146 30.300 -0.088 0.000 1.201 243 R HN 0.904 nan 8.270 nan 0.000 0.431 244 G N 1.388 110.111 108.800 -0.128 0.000 2.225 244 G HA2 -0.309 3.652 3.960 0.002 0.000 0.267 244 G HA3 -0.309 3.652 3.960 0.002 0.000 0.267 244 G C 0.138 174.981 174.900 -0.095 0.000 1.024 244 G CA 0.469 45.508 45.100 -0.101 0.000 0.784 244 G HN 0.784 nan 8.290 nan 0.000 0.507 245 A N -0.661 122.066 122.820 -0.155 0.000 2.271 245 A HA 0.969 5.290 4.320 0.002 0.000 0.288 245 A C 0.588 178.094 177.584 -0.130 0.000 1.094 245 A CA 0.468 52.426 52.037 -0.131 0.000 0.828 245 A CB 1.353 20.165 19.000 -0.314 0.000 1.091 245 A HN 2.096 nan 8.150 nan 0.000 0.493 246 A N 0.730 123.567 122.820 0.029 0.000 2.702 246 A HA 0.532 4.853 4.320 0.002 0.000 0.305 246 A C -1.555 176.167 177.584 0.230 0.000 1.213 246 A CA -0.277 51.783 52.037 0.038 0.000 0.745 246 A CB 0.130 19.123 19.000 -0.012 0.000 1.161 246 A HN 0.646 nan 8.150 nan 0.000 0.445 247 W N 3.512 124.787 121.300 -0.042 0.000 2.335 247 W HA 0.366 5.027 4.660 0.001 0.000 0.307 247 W C 0.039 176.531 176.519 -0.046 0.000 1.117 247 W CA -1.260 56.063 57.345 -0.037 0.000 1.228 247 W CB 0.953 30.401 29.460 -0.020 0.000 1.240 247 W HN 0.733 nan 8.180 nan 0.000 0.468 248 N N 1.973 120.745 118.700 0.121 0.000 2.479 248 N HA 0.395 5.136 4.740 0.002 0.000 0.285 248 N C -1.242 174.287 175.510 0.032 0.000 1.075 248 N CA -0.442 52.631 53.050 0.038 0.000 0.967 248 N CB 1.923 40.404 38.487 -0.011 0.000 1.137 248 N HN 0.089 nan 8.380 nan 0.000 0.472 249 V N 2.009 121.948 119.914 0.042 0.000 2.340 249 V HA 0.218 4.339 4.120 0.002 0.000 0.277 249 V C -0.577 175.567 176.094 0.083 0.000 1.017 249 V CA -0.577 61.758 62.300 0.057 0.000 0.820 249 V CB 0.684 32.559 31.823 0.086 0.000 1.028 249 V HN 0.936 nan 8.190 nan 0.000 0.436 250 D N 2.208 122.668 120.400 0.100 0.000 2.640 250 D HA 0.146 4.787 4.640 0.002 0.000 0.282 250 D C 1.196 177.637 176.300 0.235 0.000 1.558 250 D CA 0.332 54.434 54.000 0.170 0.000 0.820 250 D CB 0.130 41.000 40.800 0.117 0.000 1.243 250 D HN 0.745 nan 8.370 nan 0.000 0.456 251 G N 0.419 109.314 108.800 0.158 0.000 2.296 251 G HA2 -0.003 3.958 3.960 0.002 0.000 0.282 251 G HA3 -0.003 3.958 3.960 0.002 0.000 0.282 251 G C 1.279 176.247 174.900 0.113 0.000 1.014 251 G CA 0.965 46.141 45.100 0.126 0.000 0.812 251 G HN 1.544 nan 8.290 nan 0.000 0.508 252 G N -2.347 106.526 108.800 0.121 0.000 2.176 252 G HA2 -0.315 3.646 3.960 0.002 0.000 0.232 252 G HA3 -0.315 3.646 3.960 0.002 0.000 0.232 252 G C 1.241 176.243 174.900 0.169 0.000 0.986 252 G CA 0.873 46.034 45.100 0.102 0.000 0.643 252 G HN 1.029 nan 8.290 nan 0.000 0.522 253 W N 0.878 122.192 121.300 0.023 0.000 2.302 253 W HA -0.047 4.614 4.660 0.002 0.000 0.320 253 W C 2.023 178.546 176.519 0.007 0.000 1.241 253 W CA 2.071 59.430 57.345 0.024 0.000 1.264 253 W CB -0.588 28.882 29.460 0.017 0.000 1.154 253 W HN 0.318 nan 8.180 nan 0.000 0.483 254 L N 0.372 121.795 121.223 0.334 0.000 2.492 254 L HA 0.007 4.348 4.340 0.002 0.000 0.223 254 L C 2.563 179.507 176.870 0.123 0.000 1.132 254 L CA 0.612 55.575 54.840 0.206 0.000 0.850 254 L CB -0.974 41.136 42.059 0.085 0.000 0.966 254 L HN -0.117 nan 8.230 nan 0.000 0.454 255 A N 0.135 123.015 122.820 0.100 0.000 2.067 255 A HA -0.111 4.210 4.320 0.002 0.000 0.219 255 A C 1.211 178.823 177.584 0.047 0.000 1.158 255 A CA 0.702 52.771 52.037 0.053 0.000 0.661 255 A CB -0.258 18.763 19.000 0.035 0.000 0.801 255 A HN 0.565 nan 8.150 nan 0.000 0.452 256 Q N 0.000 119.835 119.800 0.059 0.000 2.315 256 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 256 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 256 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481