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 3bb1_1_B DATA FIRST_RESID 8 DATA SEQUENCE VRGWSGINTF APATQTKLLE LLGNLKQEDV NSLTILVMGK GGVGKSSTVN DATA SEQUENCE SIIGERVVSI SPFQSXGPRP VMVSRSRAGF TLNIIDTPGL IEGGYINDMA DATA SEQUENCE LNIIKSFLLD KTIDVLLYVD RLDAYRVDNL DKLVAKAITD SFGKGIWNKA DATA SEQUENCE IVALTHAQFS PPDGLPYDEF FSKRSEALLQ VVRSGASLXX XXXASDIPVV DATA SEQUENCE LIENSGRCNX XXSDEKVLPN GIAWIPHLVQ TITEVALNKS ESIFVDKNLI DATA SEQUENCE DG 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.088 176.094 -0.010 0.000 1.182 8 V CA 0.000 62.283 62.300 -0.027 0.000 1.235 8 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 9 R N 2.284 122.777 120.500 -0.012 0.000 2.594 9 R HA 0.543 4.884 4.340 0.001 0.000 0.272 9 R C 0.533 176.846 176.300 0.021 0.000 1.074 9 R CA 0.479 56.580 56.100 0.003 0.000 1.105 9 R CB 0.787 31.085 30.300 -0.003 0.000 1.008 9 R HN 0.779 nan 8.270 nan 0.000 0.472 10 G N 1.472 110.301 108.800 0.048 0.000 2.403 10 G HA2 -0.044 3.917 3.960 0.001 0.000 0.259 10 G HA3 -0.044 3.917 3.960 0.001 0.000 0.259 10 G C -0.440 174.557 174.900 0.162 0.000 1.244 10 G CA -0.520 44.638 45.100 0.098 0.000 0.849 10 G HN 0.684 nan 8.290 nan 0.000 0.532 11 W N 3.929 125.232 121.300 0.006 0.000 1.113 11 W HA 0.058 4.719 4.660 0.001 0.000 0.544 11 W C 1.664 178.156 176.519 -0.045 0.000 0.576 11 W CA -0.730 56.611 57.345 -0.005 0.000 2.557 11 W CB -1.024 28.452 29.460 0.028 0.000 1.173 11 W HN 0.653 nan 8.180 nan 0.000 0.190 12 S N -0.122 115.705 115.700 0.212 0.000 2.400 12 S HA -0.195 4.275 4.470 0.001 0.000 0.232 12 S C 2.192 176.791 174.600 -0.003 0.000 1.025 12 S CA 1.371 59.612 58.200 0.068 0.000 0.993 12 S CB -0.737 62.487 63.200 0.040 0.000 0.808 12 S HN 0.406 nan 8.310 nan 0.000 0.478 13 G N 2.722 111.589 108.800 0.112 0.000 2.469 13 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 13 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 13 G C 1.373 175.937 174.900 -0.560 0.000 1.136 13 G CA 0.996 46.048 45.100 -0.079 0.000 0.759 13 G HN 0.788 nan 8.290 nan 0.000 0.562 14 I N -0.119 120.037 120.570 -0.690 0.000 2.315 14 I HA -0.206 3.965 4.170 0.001 0.000 0.251 14 I C 1.997 177.754 176.117 -0.600 0.000 1.125 14 I CA 1.902 62.639 61.300 -0.938 0.000 1.392 14 I CB -0.287 37.246 38.000 -0.778 0.000 1.065 14 I HN -0.057 nan 8.210 nan 0.000 0.424 15 N N 1.127 119.608 118.700 -0.366 0.000 2.348 15 N HA -0.170 4.570 4.740 0.001 0.000 0.185 15 N C 1.905 177.297 175.510 -0.197 0.000 1.019 15 N CA 1.995 54.917 53.050 -0.213 0.000 0.880 15 N CB -0.760 37.648 38.487 -0.132 0.000 0.965 15 N HN 0.731 nan 8.380 nan 0.000 0.437 16 T N -2.491 111.880 114.554 -0.305 0.000 3.023 16 T HA 0.060 4.411 4.350 0.001 0.000 0.266 16 T C 0.859 175.527 174.700 -0.053 0.000 1.093 16 T CA 0.021 62.009 62.100 -0.187 0.000 1.129 16 T CB -0.250 68.507 68.868 -0.185 0.000 0.899 16 T HN -0.164 nan 8.240 nan 0.000 0.491 17 F N 2.722 122.622 119.950 -0.084 0.000 2.472 17 F HA 0.615 5.143 4.527 0.001 0.000 0.312 17 F C 1.267 177.008 175.800 -0.097 0.000 1.256 17 F CA -1.969 55.967 58.000 -0.108 0.000 1.275 17 F CB -0.434 38.474 39.000 -0.153 0.000 1.228 17 F HN 0.207 nan 8.300 nan 0.000 0.567 18 A N 1.396 124.288 122.820 0.120 0.000 2.351 18 A HA 0.400 4.720 4.320 0.001 0.000 0.257 18 A C -1.744 175.844 177.584 0.007 0.000 1.087 18 A CA -1.171 50.880 52.037 0.023 0.000 0.798 18 A CB -0.123 18.861 19.000 -0.026 0.000 1.033 18 A HN 0.503 nan 8.150 nan 0.000 0.488 19 P HA -0.180 nan 4.420 nan 0.000 0.216 19 P C 1.579 178.858 177.300 -0.035 0.000 1.150 19 P CA 2.337 65.423 63.100 -0.023 0.000 0.837 19 P CB 0.139 31.825 31.700 -0.023 0.000 0.786 20 A N -1.137 121.658 122.820 -0.041 0.000 1.933 20 A HA -0.163 4.157 4.320 0.001 0.000 0.218 20 A C 2.251 179.791 177.584 -0.073 0.000 1.175 20 A CA 2.280 54.286 52.037 -0.051 0.000 0.628 20 A CB -1.825 17.146 19.000 -0.049 0.000 0.814 20 A HN 0.147 nan 8.150 nan 0.000 0.444 21 T N -0.367 114.131 114.554 -0.093 0.000 2.777 21 T HA -0.135 4.216 4.350 0.001 0.000 0.266 21 T C 2.090 176.733 174.700 -0.094 0.000 1.040 21 T CA 1.662 63.675 62.100 -0.144 0.000 1.141 21 T CB -0.198 68.514 68.868 -0.260 0.000 0.868 21 T HN 0.599 nan 8.240 nan 0.000 0.444 22 Q N 0.364 120.144 119.800 -0.033 0.000 2.061 22 Q HA -0.108 4.233 4.340 0.001 0.000 0.204 22 Q C 2.612 178.567 176.000 -0.076 0.000 0.984 22 Q CA 1.797 57.575 55.803 -0.041 0.000 0.846 22 Q CB -0.301 28.413 28.738 -0.039 0.000 0.902 22 Q HN 0.450 nan 8.270 nan 0.000 0.421 23 T N 0.618 115.133 114.554 -0.065 0.000 2.684 23 T HA -0.171 4.180 4.350 0.001 0.000 0.267 23 T C 1.670 176.326 174.700 -0.072 0.000 1.036 23 T CA 1.508 63.570 62.100 -0.062 0.000 1.148 23 T CB -0.151 68.687 68.868 -0.049 0.000 0.863 23 T HN 0.126 nan 8.240 nan 0.000 0.436 24 K N 0.679 121.031 120.400 -0.080 0.000 2.063 24 K HA 0.051 4.371 4.320 0.001 0.000 0.208 24 K C 2.142 178.680 176.600 -0.103 0.000 1.048 24 K CA 1.003 57.239 56.287 -0.085 0.000 0.928 24 K CB -0.434 32.012 32.500 -0.091 0.000 0.713 24 K HN 0.243 nan 8.250 nan 0.000 0.442 25 L N 0.295 121.442 121.223 -0.127 0.000 2.093 25 L HA -0.158 4.183 4.340 0.001 0.000 0.208 25 L C 2.095 178.867 176.870 -0.163 0.000 1.085 25 L CA 0.975 55.721 54.840 -0.156 0.000 0.755 25 L CB -0.334 41.608 42.059 -0.195 0.000 0.904 25 L HN 0.163 nan 8.230 nan 0.000 0.435 26 L N -0.639 120.499 121.223 -0.141 0.000 2.093 26 L HA -0.200 4.141 4.340 0.001 0.000 0.208 26 L C 2.454 179.269 176.870 -0.092 0.000 1.085 26 L CA 1.285 56.055 54.840 -0.116 0.000 0.755 26 L CB -0.482 41.521 42.059 -0.093 0.000 0.904 26 L HN 0.294 nan 8.230 nan 0.000 0.435 27 E N 0.130 120.281 120.200 -0.082 0.000 2.106 27 E HA -0.179 4.172 4.350 0.001 0.000 0.192 27 E C 2.344 178.898 176.600 -0.077 0.000 0.984 27 E CA 0.895 57.255 56.400 -0.066 0.000 0.806 27 E CB -0.035 29.633 29.700 -0.054 0.000 0.750 27 E HN 0.422 nan 8.360 nan 0.000 0.458 28 L N 0.205 121.369 121.223 -0.097 0.000 2.056 28 L HA -0.174 4.167 4.340 0.001 0.000 0.207 28 L C 2.141 178.920 176.870 -0.152 0.000 1.078 28 L CA 0.447 55.222 54.840 -0.107 0.000 0.749 28 L CB -0.197 41.797 42.059 -0.107 0.000 0.901 28 L HN 0.176 nan 8.230 nan 0.000 0.433 29 L N 0.034 121.135 121.223 -0.204 0.000 2.131 29 L HA -0.103 4.238 4.340 0.001 0.000 0.210 29 L C 2.584 179.356 176.870 -0.163 0.000 1.092 29 L CA 1.871 56.523 54.840 -0.312 0.000 0.759 29 L CB -1.705 40.165 42.059 -0.315 0.000 0.903 29 L HN 0.204 nan 8.230 nan 0.000 0.435 30 G N 0.481 109.225 108.800 -0.094 0.000 2.476 30 G HA2 -0.355 3.606 3.960 0.001 0.000 0.218 30 G HA3 -0.355 3.606 3.960 0.001 0.000 0.218 30 G C 1.230 176.114 174.900 -0.027 0.000 1.164 30 G CA 1.111 46.186 45.100 -0.042 0.000 0.768 30 G HN 0.643 nan 8.290 nan 0.000 0.560 31 N N -0.257 118.420 118.700 -0.039 0.000 2.461 31 N HA 0.166 4.907 4.740 0.001 0.000 0.188 31 N C 1.576 177.081 175.510 -0.008 0.000 1.134 31 N CA 0.281 53.319 53.050 -0.019 0.000 0.878 31 N CB -0.004 38.470 38.487 -0.021 0.000 0.972 31 N HN 0.246 nan 8.380 nan 0.000 0.456 32 L N 0.262 121.473 121.223 -0.020 0.000 2.127 32 L HA 0.150 4.491 4.340 0.001 0.000 0.203 32 L C 2.389 179.310 176.870 0.084 0.000 1.080 32 L CA 1.235 56.094 54.840 0.030 0.000 0.768 32 L CB -0.793 41.271 42.059 0.009 0.000 0.924 32 L HN 0.115 nan 8.230 nan 0.000 0.444 33 K N -0.271 120.177 120.400 0.080 0.000 2.063 33 K HA -0.243 4.078 4.320 0.001 0.000 0.208 33 K C 2.175 178.811 176.600 0.059 0.000 1.048 33 K CA 1.344 57.689 56.287 0.097 0.000 0.928 33 K CB -0.141 32.408 32.500 0.082 0.000 0.713 33 K HN 0.097 nan 8.250 nan 0.000 0.442 34 Q N 0.360 120.182 119.800 0.036 0.000 2.364 34 Q HA -0.086 4.255 4.340 0.001 0.000 0.209 34 Q C 0.381 176.397 176.000 0.027 0.000 0.977 34 Q CA 1.249 57.067 55.803 0.025 0.000 0.885 34 Q CB 0.283 29.029 28.738 0.013 0.000 0.941 34 Q HN 0.284 nan 8.270 nan 0.000 0.464 35 E N 0.011 120.233 120.200 0.036 0.000 2.651 35 E HA 0.043 4.394 4.350 0.001 0.000 0.208 35 E C -0.725 175.899 176.600 0.040 0.000 0.997 35 E CA -0.051 56.369 56.400 0.034 0.000 1.020 35 E CB 0.486 30.206 29.700 0.034 0.000 1.052 35 E HN 0.272 nan 8.360 nan 0.000 0.465 36 D N 0.858 121.285 120.400 0.044 0.000 2.692 36 D HA -0.157 4.484 4.640 0.001 0.000 0.233 36 D C -0.523 175.812 176.300 0.059 0.000 1.172 36 D CA 0.574 54.602 54.000 0.046 0.000 0.636 36 D CB -0.798 40.019 40.800 0.028 0.000 1.028 36 D HN 0.015 nan 8.370 nan 0.000 0.419 37 V N 1.812 121.782 119.914 0.095 0.000 2.328 37 V HA 0.196 4.317 4.120 0.001 0.000 0.278 37 V C 0.952 177.178 176.094 0.219 0.000 1.021 37 V CA -0.496 61.886 62.300 0.136 0.000 0.838 37 V CB 1.760 33.677 31.823 0.156 0.000 0.999 37 V HN 0.141 nan 8.190 nan 0.000 0.447 38 N N 1.917 120.683 118.700 0.110 0.000 2.503 38 N HA 0.085 4.826 4.740 0.001 0.000 0.210 38 N C 0.878 176.174 175.510 -0.357 0.000 1.077 38 N CA 0.238 53.300 53.050 0.021 0.000 0.855 38 N CB 0.811 39.292 38.487 -0.011 0.000 1.323 38 N HN 0.569 nan 8.380 nan 0.000 0.452 39 S N 0.024 115.553 115.700 -0.285 0.000 2.738 39 S HA 0.754 5.225 4.470 0.001 0.000 0.284 39 S C -0.765 173.658 174.600 -0.296 0.000 1.146 39 S CA -0.445 57.514 58.200 -0.402 0.000 0.997 39 S CB 0.716 63.797 63.200 -0.199 0.000 1.081 39 S HN 0.111 nan 8.310 nan 0.000 0.553 40 L N 1.401 122.496 121.223 -0.212 0.000 2.847 40 L HA 0.284 4.625 4.340 0.001 0.000 0.261 40 L C -1.364 175.494 176.870 -0.020 0.000 0.926 40 L CA -0.243 54.603 54.840 0.012 0.000 1.010 40 L CB 2.117 44.341 42.059 0.275 0.000 1.538 40 L HN 0.696 nan 8.230 nan 0.000 0.465 41 T N 4.928 119.470 114.554 -0.020 0.000 2.771 41 T HA 0.624 4.975 4.350 0.001 0.000 0.281 41 T C -0.274 174.411 174.700 -0.025 0.000 0.982 41 T CA -0.238 61.840 62.100 -0.037 0.000 0.978 41 T CB 1.089 69.924 68.868 -0.054 0.000 0.930 41 T HN 0.238 nan 8.240 nan 0.000 0.447 42 I N 3.983 124.542 120.570 -0.019 0.000 2.406 42 I HA 0.411 4.582 4.170 0.001 0.000 0.290 42 I C -0.794 175.304 176.117 -0.032 0.000 0.999 42 I CA -1.037 60.253 61.300 -0.016 0.000 1.124 42 I CB 1.823 39.834 38.000 0.019 0.000 1.289 42 I HN 0.327 nan 8.210 nan 0.000 0.441 43 L N 8.004 129.188 121.223 -0.064 0.000 2.295 43 L HA 0.527 4.868 4.340 0.001 0.000 0.285 43 L C -0.686 176.158 176.870 -0.043 0.000 1.035 43 L CA -0.313 54.482 54.840 -0.075 0.000 0.806 43 L CB 1.669 43.621 42.059 -0.178 0.000 1.214 43 L HN 0.309 nan 8.230 nan 0.000 0.426 44 V N 6.788 126.691 119.914 -0.018 0.000 2.350 44 V HA 0.548 4.669 4.120 0.001 0.000 0.285 44 V C 0.010 176.098 176.094 -0.010 0.000 1.014 44 V CA -0.336 61.961 62.300 -0.006 0.000 0.831 44 V CB 1.131 32.956 31.823 0.003 0.000 1.000 44 V HN 0.799 nan 8.190 nan 0.000 0.433 45 M N 3.445 123.039 119.600 -0.010 0.000 2.501 45 M HA 0.854 5.335 4.480 0.001 0.000 0.293 45 M C 0.442 176.685 176.300 -0.095 0.000 1.192 45 M CA -0.358 54.941 55.300 -0.003 0.000 0.886 45 M CB 2.630 35.273 32.600 0.071 0.000 1.710 45 M HN 0.759 nan 8.290 nan 0.000 0.457 46 G N 1.202 109.936 108.800 -0.109 0.000 2.623 46 G HA2 0.101 4.062 3.960 0.001 0.000 0.085 46 G HA3 0.101 4.062 3.960 0.001 0.000 0.085 46 G C -0.337 174.496 174.900 -0.111 0.000 1.116 46 G CA 0.011 44.962 45.100 -0.249 0.000 1.200 46 G HN 0.709 nan 8.290 nan 0.000 0.556 47 K N -0.211 120.113 120.400 -0.126 0.000 2.350 47 K HA 0.442 4.763 4.320 0.001 0.000 0.196 47 K C 1.286 177.863 176.600 -0.039 0.000 1.084 47 K CA 1.328 57.571 56.287 -0.073 0.000 0.967 47 K CB 0.292 32.753 32.500 -0.065 0.000 0.950 47 K HN 0.626 nan 8.250 nan 0.000 0.512 48 G N -0.460 108.314 108.800 -0.042 0.000 3.407 48 G HA2 0.353 4.314 3.960 0.001 0.000 0.187 48 G HA3 0.353 4.314 3.960 0.001 0.000 0.187 48 G C 0.191 175.059 174.900 -0.055 0.000 1.262 48 G CA -0.094 44.970 45.100 -0.061 0.000 0.808 48 G HN 0.306 nan 8.290 nan 0.000 0.687 49 G N -1.103 107.668 108.800 -0.048 0.000 2.356 49 G HA2 0.028 3.988 3.960 0.001 0.000 0.296 49 G HA3 0.028 3.988 3.960 0.001 0.000 0.296 49 G C 0.798 175.658 174.900 -0.066 0.000 1.022 49 G CA 1.304 46.373 45.100 -0.052 0.000 0.961 49 G HN 1.860 nan 8.290 nan 0.000 0.510 50 V N -3.960 115.914 119.914 -0.066 0.000 3.432 50 V HA 0.720 4.841 4.120 0.001 0.000 0.298 50 V C 1.357 177.441 176.094 -0.017 0.000 1.464 50 V CA 1.016 63.270 62.300 -0.078 0.000 1.046 50 V CB 0.447 32.196 31.823 -0.123 0.000 0.887 50 V HN 2.195 nan 8.190 nan 0.000 0.441 51 G N 0.968 109.762 108.800 -0.010 0.000 2.189 51 G HA2 -0.155 3.806 3.960 0.001 0.000 0.113 51 G HA3 -0.155 3.806 3.960 0.001 0.000 0.113 51 G C 0.369 175.260 174.900 -0.014 0.000 1.038 51 G CA 0.226 45.329 45.100 0.005 0.000 0.704 51 G HN 0.422 nan 8.290 nan 0.000 0.490 52 K N 0.252 120.636 120.400 -0.025 0.000 1.984 52 K HA 0.008 4.329 4.320 0.001 0.000 0.209 52 K C 2.613 179.211 176.600 -0.003 0.000 1.046 52 K CA 1.642 57.916 56.287 -0.022 0.000 0.934 52 K CB -0.226 32.253 32.500 -0.035 0.000 0.717 52 K HN 0.259 nan 8.250 nan 0.000 0.438 53 S N 0.909 116.605 115.700 -0.008 0.000 2.368 53 S HA -0.110 4.361 4.470 0.001 0.000 0.225 53 S C 2.102 176.712 174.600 0.018 0.000 1.030 53 S CA 1.319 59.519 58.200 0.000 0.000 0.999 53 S CB -0.177 63.018 63.200 -0.009 0.000 0.844 53 S HN 0.210 nan 8.310 nan 0.000 0.459 54 S N 1.166 116.874 115.700 0.013 0.000 2.383 54 S HA -0.112 4.359 4.470 0.001 0.000 0.229 54 S C 2.071 176.711 174.600 0.067 0.000 1.030 54 S CA 1.581 59.797 58.200 0.027 0.000 1.002 54 S CB -0.606 62.591 63.200 -0.005 0.000 0.829 54 S HN 0.599 nan 8.310 nan 0.000 0.467 55 T N 1.835 116.424 114.554 0.059 0.000 2.812 55 T HA -0.015 4.336 4.350 0.001 0.000 0.264 55 T C 1.969 176.749 174.700 0.133 0.000 1.042 55 T CA 1.009 63.172 62.100 0.105 0.000 1.140 55 T CB -0.424 68.484 68.868 0.068 0.000 0.870 55 T HN 0.183 nan 8.240 nan 0.000 0.445 56 V N 2.831 122.795 119.914 0.084 0.000 2.282 56 V HA -0.235 3.886 4.120 0.001 0.000 0.249 56 V C 2.457 178.610 176.094 0.099 0.000 1.057 56 V CA 1.675 64.020 62.300 0.075 0.000 1.032 56 V CB -0.649 31.195 31.823 0.034 0.000 0.645 56 V HN 0.459 nan 8.190 nan 0.000 0.447 57 N N 0.242 118.999 118.700 0.095 0.000 2.166 57 N HA -0.117 4.624 4.740 0.001 0.000 0.186 57 N C 2.034 177.650 175.510 0.178 0.000 1.019 57 N CA 1.757 54.872 53.050 0.108 0.000 0.856 57 N CB -0.337 38.197 38.487 0.079 0.000 0.993 57 N HN 0.499 nan 8.380 nan 0.000 0.426 58 S N 0.908 116.743 115.700 0.224 0.000 2.387 58 S HA 0.098 4.569 4.470 0.001 0.000 0.226 58 S C 2.080 176.902 174.600 0.370 0.000 1.026 58 S CA 0.378 58.766 58.200 0.314 0.000 0.972 58 S CB 0.046 63.505 63.200 0.432 0.000 0.814 58 S HN 0.254 nan 8.310 nan 0.000 0.477 59 I N 1.981 122.748 120.570 0.327 0.000 2.110 59 I HA -0.147 4.024 4.170 0.001 0.000 0.236 59 I C 2.086 178.526 176.117 0.539 0.000 1.068 59 I CA 1.094 62.620 61.300 0.378 0.000 1.333 59 I CB -0.638 37.520 38.000 0.263 0.000 1.054 59 I HN 0.221 nan 8.210 nan 0.000 0.402 60 I N 1.100 121.853 120.570 0.306 0.000 2.300 60 I HA -0.269 3.901 4.170 0.001 0.000 0.252 60 I C 1.957 178.296 176.117 0.369 0.000 1.119 60 I CA 1.885 63.325 61.300 0.234 0.000 1.384 60 I CB -1.916 36.109 38.000 0.042 0.000 1.062 60 I HN 0.630 nan 8.210 nan 0.000 0.426 61 G N 1.203 110.179 108.800 0.292 0.000 2.157 61 G HA2 -0.227 3.734 3.960 0.001 0.000 0.239 61 G HA3 -0.227 3.734 3.960 0.001 0.000 0.239 61 G C 0.160 175.077 174.900 0.028 0.000 0.982 61 G CA 0.452 45.576 45.100 0.040 0.000 0.650 61 G HN 0.608 nan 8.290 nan 0.000 0.527 62 E N -1.518 118.730 120.200 0.080 0.000 2.429 62 E HA 0.512 4.863 4.350 0.001 0.000 0.280 62 E C -0.778 175.854 176.600 0.053 0.000 1.068 62 E CA -1.306 55.124 56.400 0.050 0.000 0.837 62 E CB 0.683 30.399 29.700 0.026 0.000 1.357 62 E HN 0.090 nan 8.360 nan 0.000 0.455 63 R N 0.912 121.435 120.500 0.038 0.000 2.441 63 R HA 0.212 4.552 4.340 0.001 0.000 0.300 63 R C 0.252 176.564 176.300 0.020 0.000 1.284 63 R CA 0.100 56.219 56.100 0.031 0.000 1.069 63 R CB 0.402 30.717 30.300 0.024 0.000 1.087 63 R HN 0.349 nan 8.270 nan 0.000 0.519 64 V N 2.935 122.860 119.914 0.019 0.000 3.621 64 V HA 0.051 4.172 4.120 0.001 0.000 0.263 64 V C 0.039 176.132 176.094 -0.002 0.000 1.272 64 V CA 0.398 62.701 62.300 0.005 0.000 1.080 64 V CB 1.208 33.031 31.823 0.000 0.000 0.816 64 V HN 0.408 nan 8.190 nan 0.000 0.451 65 V N -1.697 118.218 119.914 0.002 0.000 2.925 65 V HA 0.690 4.811 4.120 0.001 0.000 0.311 65 V C -0.119 175.973 176.094 -0.003 0.000 1.104 65 V CA -0.784 61.512 62.300 -0.007 0.000 0.954 65 V CB 1.542 33.360 31.823 -0.009 0.000 1.022 65 V HN 0.183 nan 8.190 nan 0.000 0.427 66 S N 3.971 119.666 115.700 -0.008 0.000 2.549 66 S HA 0.565 5.036 4.470 0.001 0.000 0.283 66 S C -0.064 174.532 174.600 -0.006 0.000 1.320 66 S CA -0.333 57.865 58.200 -0.004 0.000 1.058 66 S CB 0.348 63.545 63.200 -0.005 0.000 0.882 66 S HN 1.580 nan 8.310 nan 0.000 0.498 67 I N 0.816 121.383 120.570 -0.005 0.000 2.382 67 I HA 0.524 4.694 4.170 0.001 0.000 0.285 67 I C -0.160 175.948 176.117 -0.016 0.000 1.007 67 I CA -0.669 60.622 61.300 -0.015 0.000 1.142 67 I CB 1.545 39.533 38.000 -0.019 0.000 1.289 67 I HN 0.602 nan 8.210 nan 0.000 0.453 68 S N 7.454 123.145 115.700 -0.016 0.000 2.465 68 S HA 0.467 4.938 4.470 0.001 0.000 0.279 68 S C -0.975 173.574 174.600 -0.084 0.000 1.201 68 S CA -1.086 57.111 58.200 -0.006 0.000 1.053 68 S CB 0.721 63.937 63.200 0.027 0.000 0.953 68 S HN 0.719 nan 8.310 nan 0.000 0.488 69 P HA 0.144 nan 4.420 nan 0.000 0.237 69 P C 0.064 176.899 177.300 -0.775 0.000 1.178 69 P CA 0.700 63.496 63.100 -0.506 0.000 0.766 69 P CB -0.004 31.276 31.700 -0.699 0.000 0.876 70 F N -1.741 118.212 119.950 0.005 0.000 2.815 70 F HA 0.327 4.855 4.527 0.002 0.000 0.328 70 F C 0.936 176.736 175.800 0.001 0.000 0.982 70 F CA -0.186 57.816 58.000 0.004 0.000 1.154 70 F CB 0.310 39.313 39.000 0.004 0.000 0.980 70 F HN -0.150 nan 8.300 nan 0.000 0.603 71 Q N -0.362 119.534 119.800 0.160 0.000 2.522 71 Q HA 0.497 4.838 4.340 0.001 0.000 0.285 71 Q C -0.338 175.690 176.000 0.045 0.000 0.982 71 Q CA -0.620 55.232 55.803 0.082 0.000 0.805 71 Q CB 1.717 30.502 28.738 0.079 0.000 1.457 71 Q HN 0.046 nan 8.270 nan 0.000 0.394 75 P HA 0.275 nan 4.420 nan 0.000 0.235 75 P C 0.997 178.258 177.300 -0.065 0.000 1.670 75 P CA -0.146 62.933 63.100 -0.036 0.000 1.017 75 P CB 0.454 32.142 31.700 -0.021 0.000 1.945 76 R N 1.749 122.197 120.500 -0.087 0.000 2.057 76 R HA 0.043 4.384 4.340 0.001 0.000 0.229 76 R C -1.115 175.044 176.300 -0.235 0.000 1.136 76 R CA 0.548 56.569 56.100 -0.131 0.000 0.952 76 R CB -1.966 28.261 30.300 -0.121 0.000 0.848 76 R HN 0.276 nan 8.270 nan 0.000 0.430 77 P HA -0.168 nan 4.420 nan 0.000 0.273 77 P C -0.737 176.207 177.300 -0.593 0.000 1.159 77 P CA 0.643 63.507 63.100 -0.394 0.000 0.756 77 P CB 0.352 31.778 31.700 -0.457 0.000 0.753 78 V N 3.198 122.888 119.914 -0.373 0.000 2.789 78 V HA 0.511 4.632 4.120 0.001 0.000 0.311 78 V C 0.143 176.208 176.094 -0.048 0.000 1.073 78 V CA -0.700 61.454 62.300 -0.244 0.000 0.921 78 V CB 2.138 33.887 31.823 -0.123 0.000 1.009 78 V HN 0.666 nan 8.190 nan 0.000 0.426 79 M N 5.069 124.735 119.600 0.111 0.000 2.311 79 M HA 0.799 5.280 4.480 0.001 0.000 0.325 79 M C -1.286 175.044 176.300 0.050 0.000 1.061 79 M CA -0.609 54.778 55.300 0.145 0.000 0.957 79 M CB 1.731 34.483 32.600 0.253 0.000 1.646 79 M HN 0.670 nan 8.290 nan 0.000 0.434 80 V N 2.609 122.521 119.914 -0.004 0.000 2.715 80 V HA 0.834 4.955 4.120 0.001 0.000 0.310 80 V C -1.091 174.950 176.094 -0.089 0.000 1.054 80 V CA -0.093 62.181 62.300 -0.043 0.000 0.928 80 V CB 2.180 33.969 31.823 -0.056 0.000 1.007 80 V HN 0.916 nan 8.190 nan 0.000 0.437 81 S N 5.174 120.812 115.700 -0.103 0.000 2.557 81 S HA 0.787 5.258 4.470 0.001 0.000 0.291 81 S C -1.026 173.479 174.600 -0.160 0.000 1.116 81 S CA -0.811 57.306 58.200 -0.137 0.000 0.992 81 S CB 1.390 64.535 63.200 -0.091 0.000 1.028 81 S HN 0.817 nan 8.310 nan 0.000 0.484 82 R N 2.101 122.457 120.500 -0.240 0.000 2.515 82 R HA 0.432 4.773 4.340 0.001 0.000 0.291 82 R C -0.661 175.605 176.300 -0.056 0.000 1.046 82 R CA -0.545 55.432 56.100 -0.205 0.000 0.914 82 R CB 1.666 31.665 30.300 -0.501 0.000 1.191 82 R HN 0.790 nan 8.270 nan 0.000 0.435 83 S N 2.100 117.847 115.700 0.078 0.000 2.616 83 S HA 0.791 5.261 4.470 0.001 0.000 0.277 83 S C -0.070 174.718 174.600 0.313 0.000 1.234 83 S CA -0.759 57.534 58.200 0.154 0.000 1.028 83 S CB 2.264 65.509 63.200 0.076 0.000 0.988 83 S HN 0.590 nan 8.310 nan 0.000 0.522 84 R N 0.319 121.028 120.500 0.347 0.000 2.764 84 R HA 0.491 4.832 4.340 0.001 0.000 0.250 84 R C -0.198 176.241 176.300 0.233 0.000 1.122 84 R CA 0.571 56.838 56.100 0.279 0.000 1.022 84 R CB 0.547 31.022 30.300 0.291 0.000 1.266 84 R HN 1.821 nan 8.270 nan 0.000 0.454 85 A N 2.270 125.171 122.820 0.136 0.000 2.816 85 A HA -0.090 4.231 4.320 0.001 0.000 0.270 85 A C 1.318 178.982 177.584 0.134 0.000 1.413 85 A CA 2.092 54.193 52.037 0.106 0.000 0.866 85 A CB -2.192 16.855 19.000 0.078 0.000 1.032 85 A HN 2.342 nan 8.150 nan 0.000 0.642 86 G N -3.072 105.813 108.800 0.141 0.000 2.217 86 G HA2 -0.157 3.804 3.960 0.001 0.000 0.246 86 G HA3 -0.157 3.804 3.960 0.001 0.000 0.246 86 G C 0.218 175.208 174.900 0.150 0.000 0.990 86 G CA 0.492 45.662 45.100 0.117 0.000 0.627 86 G HN 2.085 nan 8.290 nan 0.000 0.522 87 F N 2.752 122.748 119.950 0.077 0.000 2.399 87 F HA 0.631 5.159 4.527 0.001 0.000 0.342 87 F C 0.295 176.156 175.800 0.102 0.000 1.106 87 F CA 0.493 58.548 58.000 0.091 0.000 1.196 87 F CB 1.453 40.525 39.000 0.120 0.000 1.163 87 F HN 0.004 nan 8.300 nan 0.000 0.547 88 T N 7.457 121.532 114.554 -0.799 0.000 2.841 88 T HA 0.432 4.783 4.350 0.001 0.000 0.285 88 T C -1.322 172.967 174.700 -0.685 0.000 0.991 88 T CA -0.470 61.332 62.100 -0.496 0.000 0.966 88 T CB 1.293 69.979 68.868 -0.302 0.000 0.962 88 T HN 0.553 nan 8.240 nan 0.000 0.438 89 L N 4.354 125.393 121.223 -0.306 0.000 2.287 89 L HA 0.513 4.854 4.340 0.001 0.000 0.287 89 L C -0.636 176.102 176.870 -0.221 0.000 1.022 89 L CA -0.341 54.384 54.840 -0.193 0.000 0.814 89 L CB 0.717 42.632 42.059 -0.241 0.000 1.217 89 L HN 0.525 nan 8.230 nan 0.000 0.420 90 N N 7.295 125.905 118.700 -0.149 0.000 2.444 90 N HA 0.433 5.173 4.740 0.001 0.000 0.262 90 N C -1.043 174.422 175.510 -0.074 0.000 0.974 90 N CA -0.391 52.592 53.050 -0.111 0.000 0.933 90 N CB 1.962 40.396 38.487 -0.089 0.000 1.137 90 N HN 0.511 nan 8.380 nan 0.000 0.498 91 I N 3.244 123.772 120.570 -0.071 0.000 2.377 91 I HA 0.427 4.598 4.170 0.001 0.000 0.293 91 I C 0.177 176.296 176.117 0.003 0.000 0.987 91 I CA -0.726 60.556 61.300 -0.030 0.000 1.185 91 I CB 1.692 39.675 38.000 -0.028 0.000 1.341 91 I HN 0.262 nan 8.210 nan 0.000 0.455 92 I N 4.367 124.950 120.570 0.022 0.000 2.312 92 I HA 0.234 4.404 4.170 0.001 0.000 0.290 92 I C -0.281 175.847 176.117 0.018 0.000 1.008 92 I CA -0.458 60.877 61.300 0.058 0.000 1.226 92 I CB 1.322 39.391 38.000 0.115 0.000 1.371 92 I HN 0.493 nan 8.210 nan 0.000 0.468 93 D N 4.960 125.356 120.400 -0.007 0.000 2.283 93 D HA 0.543 5.184 4.640 0.001 0.000 0.248 93 D C -0.370 175.904 176.300 -0.044 0.000 1.072 93 D CA 0.204 54.189 54.000 -0.025 0.000 0.929 93 D CB 1.400 42.181 40.800 -0.032 0.000 1.182 93 D HN 0.687 nan 8.370 nan 0.000 0.433 94 T N -0.267 114.265 114.554 -0.035 0.000 2.932 94 T HA 0.598 4.949 4.350 0.001 0.000 0.318 94 T C -2.870 171.813 174.700 -0.028 0.000 1.265 94 T CA -1.723 60.358 62.100 -0.032 0.000 1.036 94 T CB 1.484 70.359 68.868 0.010 0.000 1.209 94 T HN 0.069 nan 8.240 nan 0.000 0.484 95 P HA 0.305 nan 4.420 nan 0.000 0.268 95 P C 0.718 178.014 177.300 -0.007 0.000 1.208 95 P CA 0.105 63.194 63.100 -0.018 0.000 0.777 95 P CB 0.025 31.717 31.700 -0.014 0.000 0.875 96 G N 1.399 110.192 108.800 -0.011 0.000 2.414 96 G HA2 0.045 4.006 3.960 0.001 0.000 0.236 96 G HA3 0.045 4.006 3.960 0.001 0.000 0.236 96 G C 0.873 175.781 174.900 0.012 0.000 1.293 96 G CA -0.393 44.702 45.100 -0.009 0.000 0.869 96 G HN 0.502 nan 8.290 nan 0.000 0.556 97 L N 1.780 123.018 121.223 0.026 0.000 2.418 97 L HA 0.208 4.549 4.340 0.001 0.000 0.218 97 L C 0.908 177.809 176.870 0.052 0.000 1.125 97 L CA 0.449 55.319 54.840 0.049 0.000 0.835 97 L CB -0.251 41.854 42.059 0.078 0.000 0.953 97 L HN 0.386 nan 8.230 nan 0.000 0.454 98 I N -0.166 120.427 120.570 0.039 0.000 2.460 98 I HA 0.273 4.444 4.170 0.001 0.000 0.298 98 I C -0.512 175.630 176.117 0.042 0.000 0.989 98 I CA -0.427 60.900 61.300 0.045 0.000 1.173 98 I CB 2.080 40.098 38.000 0.031 0.000 1.338 98 I HN -0.097 nan 8.210 nan 0.000 0.456 99 E N 3.162 123.401 120.200 0.065 0.000 2.241 99 E HA 0.536 4.887 4.350 0.001 0.000 0.263 99 E C 0.241 176.890 176.600 0.082 0.000 0.882 99 E CA 0.226 56.666 56.400 0.067 0.000 0.769 99 E CB 1.631 31.378 29.700 0.078 0.000 1.185 99 E HN 0.794 nan 8.360 nan 0.000 0.415 100 G N 3.534 112.361 108.800 0.044 0.000 2.660 100 G HA2 -0.333 3.627 3.960 0.001 0.000 0.321 100 G HA3 -0.333 3.627 3.960 0.001 0.000 0.321 100 G C 0.694 175.561 174.900 -0.054 0.000 1.246 100 G CA 0.176 45.284 45.100 0.014 0.000 1.000 100 G HN 1.073 nan 8.290 nan 0.000 0.550 101 G N -1.144 107.546 108.800 -0.182 0.000 4.222 101 G HA2 0.589 4.550 3.960 0.001 0.000 0.301 101 G HA3 0.589 4.550 3.960 0.001 0.000 0.301 101 G C -0.533 174.028 174.900 -0.564 0.000 1.171 101 G CA 0.151 45.040 45.100 -0.352 0.000 0.937 101 G HN 0.591 nan 8.290 nan 0.000 0.557 102 Y N -0.730 119.578 120.300 0.013 0.000 2.588 102 Y HA 0.461 5.012 4.550 0.001 0.000 0.343 102 Y C 0.269 176.180 175.900 0.018 0.000 1.065 102 Y CA -1.625 56.484 58.100 0.014 0.000 1.038 102 Y CB 1.168 39.635 38.460 0.011 0.000 1.297 102 Y HN -0.128 nan 8.280 nan 0.000 0.467 103 I N 2.013 122.706 120.570 0.204 0.000 2.754 103 I HA -0.053 4.118 4.170 0.001 0.000 0.285 103 I C 0.360 176.540 176.117 0.105 0.000 1.166 103 I CA 0.066 61.440 61.300 0.122 0.000 1.417 103 I CB 0.505 38.562 38.000 0.095 0.000 1.382 103 I HN 0.619 nan 8.210 nan 0.000 0.588 104 N N 4.159 122.902 118.700 0.073 0.000 2.469 104 N HA 0.041 4.782 4.740 0.001 0.000 0.239 104 N C 0.374 175.904 175.510 0.033 0.000 1.053 104 N CA 0.018 53.097 53.050 0.050 0.000 0.937 104 N CB 0.625 39.137 38.487 0.041 0.000 1.163 104 N HN 0.442 nan 8.380 nan 0.000 0.509 105 D N 2.470 122.882 120.400 0.020 0.000 2.117 105 D HA -0.121 4.520 4.640 0.001 0.000 0.198 105 D C 1.674 177.977 176.300 0.005 0.000 0.982 105 D CA 1.002 55.007 54.000 0.009 0.000 0.828 105 D CB 0.266 41.063 40.800 -0.006 0.000 0.967 105 D HN 0.465 nan 8.370 nan 0.000 0.464 106 M N 0.697 120.299 119.600 0.004 0.000 2.073 106 M HA -0.161 4.320 4.480 0.001 0.000 0.258 106 M C 1.923 178.228 176.300 0.009 0.000 1.070 106 M CA 1.859 57.161 55.300 0.003 0.000 1.103 106 M CB -0.747 31.854 32.600 0.002 0.000 1.321 106 M HN 0.057 nan 8.290 nan 0.000 0.405 107 A N -0.544 122.284 122.820 0.013 0.000 1.902 107 A HA -0.148 4.173 4.320 0.001 0.000 0.217 107 A C 2.164 179.765 177.584 0.028 0.000 1.181 107 A CA 1.867 53.914 52.037 0.016 0.000 0.623 107 A CB -1.227 17.784 19.000 0.017 0.000 0.818 107 A HN 0.587 nan 8.150 nan 0.000 0.443 108 L N 0.494 121.735 121.223 0.030 0.000 2.012 108 L HA -0.190 4.151 4.340 0.001 0.000 0.210 108 L C 1.845 178.729 176.870 0.023 0.000 1.073 108 L CA 2.323 57.183 54.840 0.034 0.000 0.748 108 L CB -0.747 41.325 42.059 0.021 0.000 0.891 108 L HN 0.349 nan 8.230 nan 0.000 0.431 109 N N -0.278 118.427 118.700 0.008 0.000 2.364 109 N HA -0.119 4.621 4.740 0.001 0.000 0.183 109 N C 1.863 177.389 175.510 0.026 0.000 1.022 109 N CA 1.599 54.650 53.050 0.001 0.000 0.883 109 N CB -0.123 38.360 38.487 -0.006 0.000 0.965 109 N HN 0.480 nan 8.380 nan 0.000 0.438 110 I N 1.019 121.611 120.570 0.036 0.000 2.193 110 I HA -0.195 3.976 4.170 0.001 0.000 0.240 110 I C 2.117 178.299 176.117 0.109 0.000 1.084 110 I CA 0.745 62.078 61.300 0.055 0.000 1.365 110 I CB -0.379 37.636 38.000 0.024 0.000 1.064 110 I HN -0.003 nan 8.210 nan 0.000 0.410 111 I N 1.202 121.835 120.570 0.106 0.000 2.091 111 I HA -0.398 3.773 4.170 0.001 0.000 0.240 111 I C 2.617 178.876 176.117 0.237 0.000 1.046 111 I CA 1.899 63.307 61.300 0.181 0.000 1.306 111 I CB -0.717 37.392 38.000 0.182 0.000 1.018 111 I HN 0.244 nan 8.210 nan 0.000 0.404 112 K N 0.958 121.453 120.400 0.158 0.000 1.987 112 K HA -0.215 4.106 4.320 0.001 0.000 0.216 112 K C 2.265 178.921 176.600 0.093 0.000 1.051 112 K CA 2.366 58.715 56.287 0.103 0.000 0.942 112 K CB -0.375 32.101 32.500 -0.040 0.000 0.722 112 K HN 0.447 nan 8.250 nan 0.000 0.444 113 S N 0.263 116.009 115.700 0.077 0.000 2.447 113 S HA -0.132 4.339 4.470 0.001 0.000 0.233 113 S C 1.822 176.477 174.600 0.090 0.000 1.006 113 S CA 0.675 58.909 58.200 0.056 0.000 0.957 113 S CB -0.392 62.835 63.200 0.045 0.000 0.773 113 S HN 0.347 nan 8.310 nan 0.000 0.507 114 F N 1.580 121.533 119.950 0.005 0.000 2.456 114 F HA 0.372 4.900 4.527 0.001 0.000 0.298 114 F C 1.480 177.275 175.800 -0.008 0.000 1.104 114 F CA 0.528 58.527 58.000 -0.001 0.000 1.435 114 F CB -0.090 38.912 39.000 0.003 0.000 1.078 114 F HN 0.156 nan 8.300 nan 0.000 0.546 115 L N 0.022 121.220 121.223 -0.042 0.000 2.509 115 L HA 0.075 4.415 4.340 0.001 0.000 0.222 115 L C 0.278 177.046 176.870 -0.170 0.000 1.123 115 L CA -0.296 54.472 54.840 -0.121 0.000 0.856 115 L CB -0.312 41.789 42.059 0.070 0.000 0.985 115 L HN -0.017 nan 8.230 nan 0.000 0.456 116 L N 1.633 122.773 121.223 -0.138 0.000 2.737 116 L HA -0.137 4.203 4.340 0.001 0.000 0.275 116 L C 0.309 177.034 176.870 -0.241 0.000 1.179 116 L CA 0.938 55.678 54.840 -0.167 0.000 0.970 116 L CB -0.734 41.263 42.059 -0.104 0.000 1.268 116 L HN 0.326 nan 8.230 nan 0.000 0.485 117 D N 1.465 121.631 120.400 -0.391 0.000 2.876 117 D HA -0.181 4.460 4.640 0.001 0.000 0.196 117 D C 0.194 176.310 176.300 -0.306 0.000 1.014 117 D CA 1.053 54.783 54.000 -0.450 0.000 1.012 117 D CB -0.692 40.032 40.800 -0.128 0.000 1.080 117 D HN 0.643 nan 8.370 nan 0.000 0.438 118 K N 0.041 120.265 120.400 -0.293 0.000 2.148 118 K HA 0.609 4.930 4.320 0.001 0.000 0.239 118 K C 0.111 176.640 176.600 -0.119 0.000 1.018 118 K CA -0.180 56.010 56.287 -0.162 0.000 0.923 118 K CB 0.952 33.332 32.500 -0.201 0.000 1.117 118 K HN -0.181 nan 8.250 nan 0.000 0.477 119 T N 1.489 116.030 114.554 -0.022 0.000 2.864 119 T HA 0.366 4.717 4.350 0.001 0.000 0.299 119 T C -0.243 174.435 174.700 -0.036 0.000 1.011 119 T CA -0.610 61.515 62.100 0.041 0.000 0.975 119 T CB 0.227 69.177 68.868 0.138 0.000 0.962 119 T HN 0.319 nan 8.240 nan 0.000 0.448 120 I N 3.462 123.982 120.570 -0.084 0.000 2.347 120 I HA 0.162 4.333 4.170 0.001 0.000 0.294 120 I C 0.862 176.931 176.117 -0.080 0.000 1.090 120 I CA -0.321 60.898 61.300 -0.135 0.000 1.314 120 I CB 0.659 38.498 38.000 -0.269 0.000 1.423 120 I HN 0.611 nan 8.210 nan 0.000 0.503 121 D N 4.945 125.315 120.400 -0.049 0.000 2.183 121 D HA 0.055 4.696 4.640 0.001 0.000 0.205 121 D C 0.329 176.618 176.300 -0.018 0.000 0.962 121 D CA 1.345 55.336 54.000 -0.016 0.000 0.849 121 D CB 0.670 41.478 40.800 0.013 0.000 0.978 121 D HN 0.224 nan 8.370 nan 0.000 0.488 122 V N 1.586 121.481 119.914 -0.031 0.000 2.655 122 V HA 0.210 4.331 4.120 0.001 0.000 0.301 122 V C -0.773 175.288 176.094 -0.054 0.000 1.082 122 V CA -0.944 61.343 62.300 -0.023 0.000 0.899 122 V CB 2.610 34.446 31.823 0.021 0.000 1.014 122 V HN -0.054 nan 8.190 nan 0.000 0.429 123 L N 5.547 126.720 121.223 -0.084 0.000 2.276 123 L HA 0.685 5.026 4.340 0.001 0.000 0.286 123 L C -0.858 176.009 176.870 -0.004 0.000 1.061 123 L CA -0.065 54.713 54.840 -0.102 0.000 0.807 123 L CB 1.193 43.119 42.059 -0.221 0.000 1.177 123 L HN 0.628 nan 8.230 nan 0.000 0.429 124 L N 6.134 127.373 121.223 0.026 0.000 2.283 124 L HA 0.344 4.685 4.340 0.001 0.000 0.281 124 L C -1.257 175.681 176.870 0.113 0.000 1.033 124 L CA -0.144 54.747 54.840 0.084 0.000 0.848 124 L CB 0.744 42.843 42.059 0.067 0.000 1.226 124 L HN 0.625 nan 8.230 nan 0.000 0.429 125 Y N 4.915 125.248 120.300 0.056 0.000 2.477 125 Y HA 0.521 5.072 4.550 0.001 0.000 0.349 125 Y C -0.577 175.370 175.900 0.078 0.000 0.977 125 Y CA -0.446 57.705 58.100 0.084 0.000 1.214 125 Y CB 0.682 39.243 38.460 0.168 0.000 1.124 125 Y HN 0.293 nan 8.280 nan 0.000 0.521 126 V N 6.692 126.413 119.914 -0.321 0.000 2.472 126 V HA 0.381 4.502 4.120 0.001 0.000 0.290 126 V C -0.326 175.574 176.094 -0.323 0.000 1.037 126 V CA -0.494 61.681 62.300 -0.208 0.000 0.908 126 V CB 1.486 33.237 31.823 -0.120 0.000 0.985 126 V HN 0.759 nan 8.190 nan 0.000 0.454 127 D N 2.208 122.521 120.400 -0.145 0.000 2.610 127 D HA 0.418 5.059 4.640 0.001 0.000 0.271 127 D C -0.534 175.712 176.300 -0.090 0.000 1.174 127 D CA -0.828 53.099 54.000 -0.121 0.000 0.949 127 D CB 2.281 43.056 40.800 -0.042 0.000 1.430 127 D HN 0.368 nan 8.370 nan 0.000 0.467 128 R N 0.874 121.289 120.500 -0.142 0.000 2.490 128 R HA 0.195 4.536 4.340 0.001 0.000 0.280 128 R C 1.043 177.255 176.300 -0.147 0.000 1.077 128 R CA -0.453 55.521 56.100 -0.209 0.000 1.065 128 R CB 1.083 31.148 30.300 -0.392 0.000 1.003 128 R HN 0.297 nan 8.270 nan 0.000 0.470 129 L N 2.444 123.590 121.223 -0.129 0.000 2.109 129 L HA -0.086 4.255 4.340 0.001 0.000 0.207 129 L C 1.018 177.832 176.870 -0.093 0.000 1.086 129 L CA 1.803 56.618 54.840 -0.043 0.000 0.760 129 L CB -0.175 41.873 42.059 -0.020 0.000 0.910 129 L HN 0.676 nan 8.230 nan 0.000 0.437 130 D N 0.031 120.151 120.400 -0.467 0.000 2.690 130 D HA 0.211 4.851 4.640 0.001 0.000 0.236 130 D C 0.307 176.162 176.300 -0.741 0.000 1.218 130 D CA 0.244 53.676 54.000 -0.947 0.000 0.829 130 D CB -0.261 39.444 40.800 -1.825 0.000 1.009 130 D HN 0.335 nan 8.370 nan 0.000 0.482 131 A N -0.036 122.534 122.820 -0.417 0.000 2.294 131 A HA 0.506 4.826 4.320 0.001 0.000 0.330 131 A C -0.560 176.895 177.584 -0.215 0.000 1.133 131 A CA -0.745 51.026 52.037 -0.444 0.000 0.836 131 A CB 0.763 19.615 19.000 -0.247 0.000 1.190 131 A HN 0.162 nan 8.150 nan 0.000 0.492 132 Y N 0.118 120.450 120.300 0.054 0.000 2.467 132 Y HA 0.262 4.812 4.550 0.001 0.000 0.250 132 Y C 0.730 176.641 175.900 0.020 0.000 1.155 132 Y CA -0.259 57.892 58.100 0.084 0.000 1.249 132 Y CB 0.182 38.703 38.460 0.101 0.000 1.146 132 Y HN 0.454 nan 8.280 nan 0.000 0.524 133 R N 0.091 120.646 120.500 0.092 0.000 2.888 133 R HA 0.791 5.132 4.340 0.001 0.000 0.264 133 R C -0.696 175.607 176.300 0.006 0.000 1.045 133 R CA -0.994 55.134 56.100 0.046 0.000 0.962 133 R CB 1.453 31.779 30.300 0.043 0.000 1.210 133 R HN -0.085 nan 8.270 nan 0.000 0.479 134 V N -2.171 117.743 119.914 0.000 0.000 3.141 134 V HA 0.900 5.021 4.120 0.001 0.000 0.312 134 V C -1.122 174.968 176.094 -0.006 0.000 1.157 134 V CA -0.720 61.577 62.300 -0.006 0.000 1.041 134 V CB 2.449 34.261 31.823 -0.017 0.000 1.071 134 V HN 0.974 nan 8.190 nan 0.000 0.441 135 D N -0.815 119.581 120.400 -0.007 0.000 2.940 135 D HA 0.033 4.674 4.640 0.001 0.000 0.304 135 D C 0.522 176.816 176.300 -0.010 0.000 1.255 135 D CA 0.017 54.011 54.000 -0.011 0.000 0.734 135 D CB 0.449 41.242 40.800 -0.012 0.000 1.261 135 D HN 0.582 nan 8.370 nan 0.000 0.436 136 N N -0.637 118.053 118.700 -0.016 0.000 2.133 136 N HA -0.226 4.515 4.740 0.001 0.000 0.193 136 N C 1.879 177.386 175.510 -0.004 0.000 1.012 136 N CA 2.283 55.325 53.050 -0.013 0.000 0.871 136 N CB -0.201 38.272 38.487 -0.022 0.000 1.011 136 N HN 0.474 nan 8.380 nan 0.000 0.435 137 L N -0.147 121.069 121.223 -0.010 0.000 2.042 137 L HA -0.137 4.204 4.340 0.001 0.000 0.210 137 L C 1.798 178.693 176.870 0.042 0.000 1.076 137 L CA 1.542 56.385 54.840 0.005 0.000 0.749 137 L CB -0.725 41.325 42.059 -0.015 0.000 0.893 137 L HN -0.026 nan 8.230 nan 0.000 0.432 138 D N 0.779 121.207 120.400 0.046 0.000 2.117 138 D HA -0.187 4.454 4.640 0.001 0.000 0.197 138 D C 2.151 178.496 176.300 0.076 0.000 0.987 138 D CA 1.497 55.551 54.000 0.090 0.000 0.829 138 D CB -0.012 40.831 40.800 0.070 0.000 0.961 138 D HN 0.431 nan 8.370 nan 0.000 0.460 139 K N 0.903 121.321 120.400 0.029 0.000 2.032 139 K HA -0.106 4.215 4.320 0.001 0.000 0.209 139 K C 2.394 179.016 176.600 0.036 0.000 1.048 139 K CA 0.694 56.985 56.287 0.007 0.000 0.927 139 K CB -0.147 32.348 32.500 -0.009 0.000 0.712 139 K HN 0.031 nan 8.250 nan 0.000 0.441 140 L N 0.449 121.703 121.223 0.051 0.000 1.971 140 L HA -0.258 4.083 4.340 0.001 0.000 0.215 140 L C 2.382 179.317 176.870 0.109 0.000 1.072 140 L CA 1.517 56.399 54.840 0.071 0.000 0.758 140 L CB -0.810 41.289 42.059 0.068 0.000 0.889 140 L HN 0.103 nan 8.230 nan 0.000 0.433 141 V N 0.354 120.352 119.914 0.141 0.000 2.278 141 V HA -0.372 3.749 4.120 0.001 0.000 0.251 141 V C 2.769 179.028 176.094 0.275 0.000 1.062 141 V CA 2.098 64.530 62.300 0.219 0.000 1.038 141 V CB -1.066 30.932 31.823 0.291 0.000 0.646 141 V HN 0.550 nan 8.190 nan 0.000 0.447 142 A N -0.882 122.066 122.820 0.212 0.000 1.969 142 A HA -0.235 4.086 4.320 0.001 0.000 0.218 142 A C 2.349 180.070 177.584 0.229 0.000 1.169 142 A CA 2.016 54.175 52.037 0.203 0.000 0.635 142 A CB -0.441 18.495 19.000 -0.106 0.000 0.810 142 A HN 0.549 nan 8.150 nan 0.000 0.445 143 K N -0.311 120.171 120.400 0.135 0.000 2.001 143 K HA -0.068 4.253 4.320 0.001 0.000 0.208 143 K C 2.245 178.924 176.600 0.132 0.000 1.048 143 K CA 1.128 57.481 56.287 0.111 0.000 0.932 143 K CB -0.328 32.213 32.500 0.068 0.000 0.715 143 K HN 0.359 nan 8.250 nan 0.000 0.437 144 A N 1.531 124.430 122.820 0.132 0.000 1.908 144 A HA -0.175 4.146 4.320 0.001 0.000 0.218 144 A C 2.095 179.749 177.584 0.117 0.000 1.181 144 A CA 1.528 53.627 52.037 0.104 0.000 0.627 144 A CB -0.643 18.423 19.000 0.110 0.000 0.818 144 A HN 0.345 nan 8.150 nan 0.000 0.445 145 I N -0.278 120.429 120.570 0.228 0.000 2.163 145 I HA -0.238 3.933 4.170 0.001 0.000 0.243 145 I C 2.483 178.743 176.117 0.239 0.000 1.085 145 I CA 1.955 63.422 61.300 0.277 0.000 1.347 145 I CB -0.786 37.388 38.000 0.291 0.000 1.044 145 I HN 0.309 nan 8.210 nan 0.000 0.408 146 T N -0.248 114.496 114.554 0.317 0.000 2.867 146 T HA -0.133 4.218 4.350 0.001 0.000 0.268 146 T C 1.358 176.133 174.700 0.125 0.000 1.057 146 T CA 1.216 63.500 62.100 0.307 0.000 1.136 146 T CB -0.225 68.862 68.868 0.365 0.000 0.874 146 T HN 0.290 nan 8.240 nan 0.000 0.466 147 D N 0.854 121.285 120.400 0.053 0.000 2.183 147 D HA 0.066 4.707 4.640 0.001 0.000 0.205 147 D C 2.446 178.670 176.300 -0.126 0.000 0.962 147 D CA 0.612 54.602 54.000 -0.018 0.000 0.849 147 D CB -0.260 40.533 40.800 -0.011 0.000 0.978 147 D HN 0.267 nan 8.370 nan 0.000 0.488 148 S N 0.137 115.682 115.700 -0.258 0.000 2.338 148 S HA -0.083 4.388 4.470 0.001 0.000 0.218 148 S C 1.326 175.500 174.600 -0.709 0.000 1.032 148 S CA 0.961 58.775 58.200 -0.644 0.000 0.999 148 S CB -0.244 62.314 63.200 -1.071 0.000 0.905 148 S HN 0.229 nan 8.310 nan 0.000 0.439 149 F N 0.972 120.909 119.950 -0.023 0.000 2.706 149 F HA 0.498 5.026 4.527 0.001 0.000 0.313 149 F C 1.191 176.968 175.800 -0.037 0.000 1.096 149 F CA 0.058 58.028 58.000 -0.051 0.000 1.219 149 F CB 0.077 39.017 39.000 -0.099 0.000 1.051 149 F HN 0.363 nan 8.300 nan 0.000 0.568 150 G N 0.908 109.781 108.800 0.122 0.000 2.690 150 G HA2 -0.209 3.752 3.960 0.001 0.000 0.686 150 G HA3 -0.209 3.752 3.960 0.001 0.000 0.686 150 G C 0.333 175.331 174.900 0.162 0.000 1.277 150 G CA -0.733 44.437 45.100 0.117 0.000 0.799 150 G HN 0.215 nan 8.290 nan 0.000 0.613 151 K N 0.513 121.038 120.400 0.209 0.000 2.360 151 K HA -0.013 4.308 4.320 0.001 0.000 0.201 151 K C 2.619 179.387 176.600 0.280 0.000 1.046 151 K CA 1.232 57.723 56.287 0.339 0.000 0.945 151 K CB -0.113 32.521 32.500 0.222 0.000 0.750 151 K HN 0.725 nan 8.250 nan 0.000 0.464 152 G N 1.594 110.481 108.800 0.145 0.000 2.422 152 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 152 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 152 G C 1.409 176.334 174.900 0.043 0.000 1.140 152 G CA 0.191 45.348 45.100 0.095 0.000 0.775 152 G HN 0.242 nan 8.290 nan 0.000 0.545 153 I N -0.619 119.920 120.570 -0.051 0.000 2.423 153 I HA -0.181 3.990 4.170 0.001 0.000 0.254 153 I C 2.150 178.087 176.117 -0.299 0.000 1.151 153 I CA 1.056 62.217 61.300 -0.232 0.000 1.421 153 I CB 0.002 37.763 38.000 -0.398 0.000 1.079 153 I HN 0.381 nan 8.210 nan 0.000 0.431 154 W N 0.306 121.621 121.300 0.026 0.000 2.595 154 W HA -0.061 4.600 4.660 0.001 0.000 0.257 154 W C 2.018 178.542 176.519 0.009 0.000 1.267 154 W CA -0.008 57.342 57.345 0.008 0.000 1.300 154 W CB -0.497 28.960 29.460 -0.006 0.000 1.120 154 W HN 0.110 nan 8.180 nan 0.000 0.618 155 N N 0.202 119.008 118.700 0.176 0.000 2.494 155 N HA -0.063 4.678 4.740 0.001 0.000 0.182 155 N C 1.209 176.759 175.510 0.066 0.000 1.076 155 N CA 0.918 54.034 53.050 0.111 0.000 0.908 155 N CB -0.079 38.458 38.487 0.084 0.000 0.967 155 N HN -0.007 nan 8.380 nan 0.000 0.449 156 K N 0.103 120.520 120.400 0.028 0.000 2.455 156 K HA 0.335 4.656 4.320 0.001 0.000 0.206 156 K C -0.373 176.223 176.600 -0.006 0.000 1.027 156 K CA -0.245 56.044 56.287 0.003 0.000 1.113 156 K CB 0.844 33.328 32.500 -0.027 0.000 0.850 156 K HN -0.010 nan 8.250 nan 0.000 0.503 157 A N 0.991 123.832 122.820 0.034 0.000 2.312 157 A HA 0.767 5.088 4.320 0.001 0.000 0.328 157 A C -0.361 177.297 177.584 0.123 0.000 1.158 157 A CA -0.485 51.590 52.037 0.064 0.000 0.821 157 A CB 0.646 19.736 19.000 0.149 0.000 1.170 157 A HN 0.206 nan 8.150 nan 0.000 0.490 158 I N 1.432 122.083 120.570 0.135 0.000 2.582 158 I HA 0.334 4.505 4.170 0.001 0.000 0.292 158 I C -0.854 175.387 176.117 0.206 0.000 1.066 158 I CA -0.858 60.535 61.300 0.154 0.000 1.053 158 I CB 2.341 40.418 38.000 0.128 0.000 1.241 158 I HN 0.306 nan 8.210 nan 0.000 0.421 159 V N 4.863 124.907 119.914 0.217 0.000 2.370 159 V HA 0.655 4.776 4.120 0.001 0.000 0.279 159 V C 0.177 176.397 176.094 0.210 0.000 1.029 159 V CA -0.348 62.111 62.300 0.266 0.000 0.870 159 V CB 1.432 33.409 31.823 0.257 0.000 0.984 159 V HN 0.806 nan 8.190 nan 0.000 0.451 160 A N 6.859 129.783 122.820 0.175 0.000 2.304 160 A HA 0.811 5.132 4.320 0.001 0.000 0.314 160 A C -0.805 176.814 177.584 0.059 0.000 1.187 160 A CA -0.512 51.589 52.037 0.107 0.000 0.810 160 A CB 0.601 19.650 19.000 0.080 0.000 1.183 160 A HN 0.795 nan 8.150 nan 0.000 0.487 161 L N 3.387 124.634 121.223 0.040 0.000 2.272 161 L HA 0.444 4.785 4.340 0.001 0.000 0.289 161 L C 1.012 177.838 176.870 -0.073 0.000 1.032 161 L CA -0.518 54.325 54.840 0.004 0.000 0.810 161 L CB 1.625 43.715 42.059 0.051 0.000 1.205 161 L HN 0.926 nan 8.230 nan 0.000 0.422 162 T N -1.860 112.665 114.554 -0.049 0.000 2.852 162 T HA 0.263 4.614 4.350 0.001 0.000 0.281 162 T C 0.457 175.219 174.700 0.104 0.000 0.993 162 T CA -0.423 61.658 62.100 -0.031 0.000 0.933 162 T CB 0.467 69.362 68.868 0.045 0.000 1.187 162 T HN 0.718 nan 8.240 nan 0.000 0.559 163 H N -1.532 117.431 119.070 -0.178 0.000 2.690 163 H HA -0.130 4.427 4.556 0.001 0.000 0.309 163 H C 1.238 176.513 175.328 -0.089 0.000 1.138 163 H CA 0.462 56.427 56.048 -0.139 0.000 1.142 163 H CB -2.025 27.631 29.762 -0.177 0.000 1.410 163 H HN 0.866 nan 8.280 nan 0.000 0.409 164 A N 0.003 122.796 122.820 -0.045 0.000 2.209 164 A HA -0.078 4.243 4.320 0.001 0.000 0.212 164 A C 1.863 179.503 177.584 0.095 0.000 1.158 164 A CA 1.098 53.138 52.037 0.004 0.000 0.742 164 A CB 0.021 18.920 19.000 -0.167 0.000 0.790 164 A HN 0.443 nan 8.150 nan 0.000 0.472 165 Q N -0.659 119.170 119.800 0.049 0.000 2.294 165 Q HA 0.258 4.599 4.340 0.001 0.000 0.256 165 Q C -0.485 175.610 176.000 0.159 0.000 0.907 165 Q CA -0.353 55.477 55.803 0.046 0.000 0.954 165 Q CB -0.709 28.029 28.738 0.000 0.000 1.102 165 Q HN 0.465 nan 8.270 nan 0.000 0.429 166 F N 0.676 120.667 119.950 0.067 0.000 2.418 166 F HA 0.317 4.845 4.527 0.001 0.000 0.341 166 F C 0.234 176.088 175.800 0.089 0.000 1.120 166 F CA -0.998 57.038 58.000 0.060 0.000 1.232 166 F CB 0.833 39.851 39.000 0.030 0.000 1.175 166 F HN 0.076 nan 8.300 nan 0.000 0.569 167 S N 5.661 121.080 115.700 -0.468 0.000 2.449 167 S HA 0.668 5.139 4.470 0.001 0.000 0.310 167 S C -2.831 171.172 174.600 -0.995 0.000 1.096 167 S CA -1.512 56.419 58.200 -0.449 0.000 1.095 167 S CB 1.555 64.591 63.200 -0.274 0.000 1.007 167 S HN 0.317 nan 8.310 nan 0.000 0.474 168 P HA 0.303 nan 4.420 nan 0.000 0.272 168 P C -2.269 174.770 177.300 -0.435 0.000 1.248 168 P CA -0.831 61.860 63.100 -0.681 0.000 0.799 168 P CB -0.493 31.053 31.700 -0.257 0.000 0.997 169 P HA 0.117 nan 4.420 nan 0.000 0.307 169 P C -0.886 176.380 177.300 -0.057 0.000 1.306 169 P CA -0.338 62.698 63.100 -0.107 0.000 0.742 169 P CB -0.325 31.340 31.700 -0.057 0.000 1.349 170 D N -0.328 120.047 120.400 -0.041 0.000 7.487 170 D HA -0.025 4.616 4.640 0.001 0.000 0.225 170 D C 1.252 177.546 176.300 -0.008 0.000 1.430 170 D CA 1.411 55.397 54.000 -0.024 0.000 1.103 170 D CB -2.040 38.748 40.800 -0.020 0.000 1.630 170 D HN 0.753 nan 8.370 nan 0.000 0.933 171 G N 0.177 108.964 108.800 -0.021 0.000 2.200 171 G HA2 -0.366 3.595 3.960 0.001 0.000 0.267 171 G HA3 -0.366 3.595 3.960 0.001 0.000 0.267 171 G C 0.402 175.315 174.900 0.021 0.000 0.993 171 G CA 0.137 45.233 45.100 -0.007 0.000 0.701 171 G HN 0.597 nan 8.290 nan 0.000 0.524 172 L N 2.082 123.329 121.223 0.040 0.000 2.628 172 L HA 0.145 4.486 4.340 0.001 0.000 0.274 172 L C -0.798 176.132 176.870 0.101 0.000 1.209 172 L CA -1.175 53.720 54.840 0.092 0.000 0.930 172 L CB 0.123 42.284 42.059 0.169 0.000 1.183 172 L HN 0.083 nan 8.230 nan 0.000 0.492 173 P HA -0.127 nan 4.420 nan 0.000 0.271 173 P C 0.185 177.611 177.300 0.210 0.000 1.244 173 P CA -0.096 63.084 63.100 0.134 0.000 0.793 173 P CB 0.573 32.343 31.700 0.116 0.000 0.984 174 Y N 0.651 121.014 120.300 0.105 0.000 2.242 174 Y HA -0.188 4.362 4.550 0.001 0.000 0.291 174 Y C 1.858 177.919 175.900 0.268 0.000 1.137 174 Y CA 1.967 60.157 58.100 0.150 0.000 1.181 174 Y CB -0.422 38.083 38.460 0.075 0.000 0.989 174 Y HN 0.210 nan 8.280 nan 0.000 0.527 175 D N -0.114 120.454 120.400 0.279 0.000 2.103 175 D HA -0.158 4.483 4.640 0.001 0.000 0.199 175 D C 2.081 178.480 176.300 0.165 0.000 0.978 175 D CA 1.423 55.571 54.000 0.248 0.000 0.829 175 D CB -0.335 40.595 40.800 0.217 0.000 0.981 175 D HN 0.542 nan 8.370 nan 0.000 0.464 176 E N -0.355 119.927 120.200 0.137 0.000 2.049 176 E HA -0.237 4.114 4.350 0.001 0.000 0.198 176 E C 2.050 178.703 176.600 0.089 0.000 1.007 176 E CA 0.960 57.413 56.400 0.088 0.000 0.809 176 E CB -0.284 29.472 29.700 0.093 0.000 0.749 176 E HN 0.237 nan 8.360 nan 0.000 0.450 177 F N 0.526 120.506 119.950 0.050 0.000 2.069 177 F HA -0.239 4.289 4.527 0.001 0.000 0.298 177 F C 2.040 177.889 175.800 0.082 0.000 1.113 177 F CA 1.782 59.822 58.000 0.067 0.000 1.214 177 F CB -0.573 38.483 39.000 0.092 0.000 0.978 177 F HN 0.162 nan 8.300 nan 0.000 0.474 178 F N 0.596 120.525 119.950 -0.036 0.000 2.091 178 F HA -0.202 4.326 4.527 0.001 0.000 0.299 178 F C 2.717 178.419 175.800 -0.163 0.000 1.103 178 F CA 1.866 59.778 58.000 -0.146 0.000 1.228 178 F CB -1.419 37.465 39.000 -0.193 0.000 0.984 178 F HN 0.088 nan 8.300 nan 0.000 0.477 179 S N -0.129 115.435 115.700 -0.227 0.000 2.368 179 S HA -0.152 4.319 4.470 0.001 0.000 0.225 179 S C 2.126 176.561 174.600 -0.275 0.000 1.030 179 S CA 1.137 59.122 58.200 -0.358 0.000 0.999 179 S CB -0.240 62.844 63.200 -0.193 0.000 0.844 179 S HN 0.378 nan 8.310 nan 0.000 0.459 180 K N 0.487 120.753 120.400 -0.223 0.000 2.097 180 K HA -0.060 4.260 4.320 0.001 0.000 0.205 180 K C 2.375 178.823 176.600 -0.253 0.000 1.050 180 K CA 1.013 57.172 56.287 -0.213 0.000 0.938 180 K CB -0.192 32.198 32.500 -0.183 0.000 0.718 180 K HN 0.267 nan 8.250 nan 0.000 0.442 181 R N 0.971 121.261 120.500 -0.350 0.000 2.115 181 R HA -0.028 4.313 4.340 0.001 0.000 0.226 181 R C 2.232 178.433 176.300 -0.165 0.000 1.100 181 R CA 1.286 57.217 56.100 -0.282 0.000 0.980 181 R CB -0.016 30.069 30.300 -0.359 0.000 0.875 181 R HN -0.033 nan 8.270 nan 0.000 0.445 182 S N 0.805 116.386 115.700 -0.198 0.000 2.359 182 S HA -0.134 4.337 4.470 0.001 0.000 0.224 182 S C 1.542 176.055 174.600 -0.145 0.000 1.035 182 S CA 1.428 59.523 58.200 -0.177 0.000 1.018 182 S CB -0.197 62.788 63.200 -0.357 0.000 0.876 182 S HN 0.383 nan 8.310 nan 0.000 0.448 183 E N 1.533 121.634 120.200 -0.164 0.000 2.077 183 E HA -0.043 4.307 4.350 0.001 0.000 0.193 183 E C 2.389 178.926 176.600 -0.106 0.000 0.989 183 E CA 1.044 57.368 56.400 -0.126 0.000 0.800 183 E CB -0.678 28.950 29.700 -0.121 0.000 0.746 183 E HN 0.474 nan 8.360 nan 0.000 0.452 184 A N 1.195 123.950 122.820 -0.108 0.000 1.917 184 A HA -0.205 4.116 4.320 0.001 0.000 0.219 184 A C 2.239 179.780 177.584 -0.071 0.000 1.182 184 A CA 1.673 53.659 52.037 -0.086 0.000 0.633 184 A CB -0.536 18.411 19.000 -0.089 0.000 0.819 184 A HN 0.246 nan 8.150 nan 0.000 0.448 185 L N -1.027 120.157 121.223 -0.064 0.000 2.145 185 L HA 0.152 4.493 4.340 0.001 0.000 0.201 185 L C 2.273 179.096 176.870 -0.079 0.000 1.075 185 L CA 1.243 56.059 54.840 -0.039 0.000 0.773 185 L CB -0.482 41.584 42.059 0.013 0.000 0.936 185 L HN 0.362 nan 8.230 nan 0.000 0.451 186 L N -0.569 120.601 121.223 -0.088 0.000 2.043 186 L HA -0.262 4.079 4.340 0.001 0.000 0.212 186 L C 2.740 179.523 176.870 -0.145 0.000 1.075 186 L CA 1.223 55.991 54.840 -0.121 0.000 0.752 186 L CB -0.606 41.394 42.059 -0.099 0.000 0.891 186 L HN 0.380 nan 8.230 nan 0.000 0.432 187 Q N -0.882 118.848 119.800 -0.118 0.000 2.061 187 Q HA -0.230 4.110 4.340 0.001 0.000 0.204 187 Q C 2.338 178.261 176.000 -0.128 0.000 0.984 187 Q CA 1.937 57.672 55.803 -0.114 0.000 0.846 187 Q CB -0.782 27.903 28.738 -0.089 0.000 0.902 187 Q HN 0.454 nan 8.270 nan 0.000 0.421 188 V N 1.043 120.887 119.914 -0.115 0.000 2.719 188 V HA -0.114 4.007 4.120 0.001 0.000 0.252 188 V C 2.275 178.273 176.094 -0.159 0.000 1.065 188 V CA 1.321 63.556 62.300 -0.109 0.000 1.086 188 V CB -0.106 31.678 31.823 -0.066 0.000 0.700 188 V HN 0.295 nan 8.190 nan 0.000 0.467 189 V N -0.074 119.702 119.914 -0.230 0.000 2.323 189 V HA -0.179 3.942 4.120 0.001 0.000 0.244 189 V C 2.532 178.334 176.094 -0.487 0.000 1.041 189 V CA 2.234 64.301 62.300 -0.388 0.000 1.025 189 V CB -0.941 30.545 31.823 -0.562 0.000 0.656 189 V HN 0.533 nan 8.190 nan 0.000 0.451 190 R N 0.547 120.797 120.500 -0.416 0.000 2.133 190 R HA -0.171 4.170 4.340 0.001 0.000 0.247 190 R C 2.752 178.890 176.300 -0.270 0.000 1.151 190 R CA 1.959 57.838 56.100 -0.369 0.000 0.971 190 R CB -0.634 29.518 30.300 -0.247 0.000 0.866 190 R HN 0.708 nan 8.270 nan 0.000 0.447 191 S N -0.749 114.829 115.700 -0.202 0.000 2.335 191 S HA -0.089 4.382 4.470 0.001 0.000 0.216 191 S C 2.079 176.598 174.600 -0.134 0.000 1.032 191 S CA 1.427 59.543 58.200 -0.139 0.000 1.000 191 S CB -0.500 62.639 63.200 -0.102 0.000 0.928 191 S HN 0.522 nan 8.310 nan 0.000 0.434 192 G N 0.347 109.065 108.800 -0.136 0.000 2.448 192 G HA2 0.016 3.976 3.960 0.001 0.000 0.219 192 G HA3 0.016 3.976 3.960 0.001 0.000 0.219 192 G C 1.430 176.279 174.900 -0.084 0.000 1.127 192 G CA 0.912 45.961 45.100 -0.085 0.000 0.766 192 G HN 0.714 nan 8.290 nan 0.000 0.552 193 A N -0.504 122.191 122.820 -0.209 0.000 2.178 193 A HA 0.484 4.805 4.320 0.001 0.000 0.211 193 A C 1.280 178.783 177.584 -0.135 0.000 1.157 193 A CA 0.997 52.917 52.037 -0.195 0.000 0.780 193 A CB -0.067 18.497 19.000 -0.727 0.000 0.828 193 A HN 0.695 nan 8.150 nan 0.000 0.476 194 S N -1.296 114.319 115.700 -0.142 0.000 3.454 194 S HA -0.092 4.378 4.470 0.001 0.000 0.508 194 S C -0.553 173.980 174.600 -0.112 0.000 0.738 194 S CA 0.845 58.986 58.200 -0.098 0.000 1.383 194 S CB -1.476 61.699 63.200 -0.043 0.000 0.945 194 S HN 0.543 nan 8.310 nan 0.000 0.768 202 S N 0.624 116.338 115.700 0.023 0.000 2.432 202 S HA 0.050 4.520 4.470 0.001 0.000 0.203 202 S C 1.329 175.942 174.600 0.022 0.000 0.987 202 S CA 0.945 59.159 58.200 0.023 0.000 0.908 202 S CB -0.656 62.565 63.200 0.036 0.000 0.883 202 S HN 0.399 nan 8.310 nan 0.000 0.577 203 D N 2.034 122.457 120.400 0.038 0.000 2.119 203 D HA -0.003 4.638 4.640 0.001 0.000 0.199 203 D C 0.947 177.263 176.300 0.027 0.000 0.987 203 D CA 1.325 55.347 54.000 0.038 0.000 0.858 203 D CB -0.244 40.581 40.800 0.041 0.000 1.008 203 D HN 0.430 nan 8.370 nan 0.000 0.450 204 I N 1.260 121.850 120.570 0.032 0.000 2.389 204 I HA 0.329 4.500 4.170 0.001 0.000 0.288 204 I C -2.855 173.307 176.117 0.075 0.000 0.999 204 I CA -2.201 59.139 61.300 0.066 0.000 1.129 204 I CB 2.182 40.237 38.000 0.091 0.000 1.288 204 I HN -0.268 nan 8.210 nan 0.000 0.444 205 P HA 0.179 nan 4.420 nan 0.000 0.271 205 P C -0.954 176.430 177.300 0.140 0.000 1.216 205 P CA -0.215 62.951 63.100 0.110 0.000 0.776 205 P CB 1.075 32.841 31.700 0.110 0.000 0.881 206 V N 3.953 123.963 119.914 0.161 0.000 2.409 206 V HA 0.377 4.498 4.120 0.001 0.000 0.291 206 V C 0.385 176.657 176.094 0.296 0.000 1.020 206 V CA -0.582 61.844 62.300 0.210 0.000 0.848 206 V CB 1.586 33.515 31.823 0.177 0.000 0.990 206 V HN 0.416 nan 8.190 nan 0.000 0.430 207 V N 3.608 123.687 119.914 0.275 0.000 3.019 207 V HA 0.741 4.862 4.120 0.001 0.000 0.317 207 V C -0.542 175.647 176.094 0.158 0.000 1.094 207 V CA -0.935 61.538 62.300 0.289 0.000 1.000 207 V CB 2.095 34.120 31.823 0.336 0.000 1.060 207 V HN 0.617 nan 8.190 nan 0.000 0.443 208 L N 2.127 123.381 121.223 0.051 0.000 2.330 208 L HA 0.688 5.029 4.340 0.001 0.000 0.271 208 L C -0.729 175.941 176.870 -0.333 0.000 1.013 208 L CA -0.625 54.128 54.840 -0.145 0.000 0.816 208 L CB 2.014 43.927 42.059 -0.244 0.000 1.287 208 L HN 0.577 nan 8.230 nan 0.000 0.435 209 I N 1.749 121.981 120.570 -0.562 0.000 2.610 209 I HA 0.224 4.395 4.170 0.001 0.000 0.289 209 I C -1.165 174.342 176.117 -1.017 0.000 1.163 209 I CA -0.473 60.134 61.300 -1.155 0.000 1.044 209 I CB 2.402 40.002 38.000 -0.666 0.000 1.251 209 I HN 0.459 nan 8.210 nan 0.000 0.424 210 E N 5.287 124.669 120.200 -1.362 0.000 2.256 210 E HA 0.298 4.649 4.350 0.001 0.000 0.243 210 E C -0.090 176.422 176.600 -0.145 0.000 0.925 210 E CA -0.282 55.828 56.400 -0.483 0.000 0.748 210 E CB 0.387 29.968 29.700 -0.199 0.000 1.206 210 E HN 0.337 nan 8.360 nan 0.000 0.428 211 N N 2.036 120.638 118.700 -0.162 0.000 2.485 211 N HA -0.105 4.636 4.740 0.001 0.000 0.199 211 N C 1.306 176.821 175.510 0.009 0.000 1.236 211 N CA 0.440 53.496 53.050 0.010 0.000 0.852 211 N CB 0.257 38.715 38.487 -0.047 0.000 1.018 211 N HN 0.461 nan 8.380 nan 0.000 0.457 212 S N 0.593 116.288 115.700 -0.008 0.000 2.368 212 S HA -0.173 4.298 4.470 0.001 0.000 0.226 212 S C 1.955 176.541 174.600 -0.024 0.000 1.044 212 S CA 1.860 60.030 58.200 -0.050 0.000 1.062 212 S CB -0.441 62.746 63.200 -0.022 0.000 0.931 212 S HN 0.398 nan 8.310 nan 0.000 0.440 213 G N 1.606 110.418 108.800 0.019 0.000 2.556 213 G HA2 0.080 4.041 3.960 0.001 0.000 0.215 213 G HA3 0.080 4.041 3.960 0.001 0.000 0.215 213 G C 0.945 175.900 174.900 0.093 0.000 1.258 213 G CA 0.149 45.289 45.100 0.067 0.000 0.811 213 G HN 0.539 nan 8.290 nan 0.000 0.557 214 R N -1.534 119.006 120.500 0.068 0.000 2.691 214 R HA 0.527 4.868 4.340 0.001 0.000 0.259 214 R C -1.004 175.322 176.300 0.043 0.000 1.048 214 R CA 0.248 56.389 56.100 0.068 0.000 1.086 214 R CB 1.562 31.893 30.300 0.051 0.000 1.166 214 R HN 0.823 nan 8.270 nan 0.000 0.526 215 C N 1.052 120.374 119.300 0.037 0.000 2.212 215 C HA 0.012 4.473 4.460 0.001 0.000 0.322 215 C C -1.913 173.099 174.990 0.036 0.000 0.992 215 C CA -1.083 57.968 59.018 0.055 0.000 0.939 215 C CB -1.161 26.638 27.740 0.099 0.000 1.475 215 C HN 1.120 nan 8.230 nan 0.000 0.630 221 D N 1.210 121.589 120.400 -0.035 0.000 2.431 221 D HA 0.317 4.958 4.640 0.001 0.000 0.235 221 D C 0.710 176.985 176.300 -0.042 0.000 0.980 221 D CA 0.524 54.506 54.000 -0.030 0.000 0.912 221 D CB 0.270 41.057 40.800 -0.022 0.000 1.056 221 D HN 0.289 nan 8.370 nan 0.000 0.494 222 E N 0.509 120.668 120.200 -0.070 0.000 2.451 222 E HA 0.040 4.390 4.350 0.001 0.000 0.256 222 E C -0.349 176.189 176.600 -0.104 0.000 1.294 222 E CA -0.074 56.260 56.400 -0.109 0.000 1.005 222 E CB 0.440 30.021 29.700 -0.199 0.000 0.990 222 E HN 0.060 nan 8.360 nan 0.000 0.505 223 K N 0.853 121.170 120.400 -0.138 0.000 2.281 223 K HA 0.384 4.705 4.320 0.001 0.000 0.272 223 K C -0.689 175.943 176.600 0.055 0.000 1.048 223 K CA -0.752 55.516 56.287 -0.031 0.000 0.898 223 K CB 1.472 33.982 32.500 0.017 0.000 1.128 223 K HN 0.234 nan 8.250 nan 0.000 0.460 224 V N 5.321 125.269 119.914 0.057 0.000 2.785 224 V HA 0.318 4.438 4.120 0.001 0.000 0.300 224 V C -0.172 175.973 176.094 0.085 0.000 1.062 224 V CA -0.729 61.613 62.300 0.071 0.000 1.029 224 V CB 0.832 32.662 31.823 0.013 0.000 1.024 224 V HN 0.757 nan 8.190 nan 0.000 0.477 225 L N 5.640 126.899 121.223 0.060 0.000 2.431 225 L HA 0.483 4.824 4.340 0.001 0.000 0.260 225 L C -1.705 175.064 176.870 -0.167 0.000 1.098 225 L CA -1.795 53.017 54.840 -0.047 0.000 0.800 225 L CB 0.862 42.899 42.059 -0.038 0.000 1.210 225 L HN 0.461 nan 8.230 nan 0.000 0.465 226 P HA -0.007 nan 4.420 nan 0.000 0.258 226 P C -0.163 176.903 177.300 -0.390 0.000 1.319 226 P CA 0.456 63.265 63.100 -0.486 0.000 0.785 226 P CB -0.235 30.970 31.700 -0.825 0.000 1.252 227 N N -1.763 116.814 118.700 -0.205 0.000 2.177 227 N HA 0.198 4.939 4.740 0.001 0.000 0.218 227 N C 1.174 176.682 175.510 -0.004 0.000 1.182 227 N CA 0.101 53.139 53.050 -0.021 0.000 0.882 227 N CB -0.159 38.410 38.487 0.137 0.000 1.052 227 N HN 0.091 nan 8.380 nan 0.000 0.519 228 G N 0.249 109.032 108.800 -0.029 0.000 2.254 228 G HA2 -0.223 3.738 3.960 0.001 0.000 0.225 228 G HA3 -0.223 3.738 3.960 0.001 0.000 0.225 228 G C -0.158 174.743 174.900 0.002 0.000 1.003 228 G CA 0.009 45.103 45.100 -0.009 0.000 0.622 228 G HN 0.305 nan 8.290 nan 0.000 0.507 229 I N 2.289 122.861 120.570 0.005 0.000 2.529 229 I HA 0.466 4.637 4.170 0.001 0.000 0.284 229 I C 1.063 177.211 176.117 0.050 0.000 1.082 229 I CA 0.060 61.366 61.300 0.009 0.000 1.406 229 I CB 1.465 39.431 38.000 -0.057 0.000 1.405 229 I HN 0.325 nan 8.210 nan 0.000 0.548 230 A N 8.357 131.202 122.820 0.042 0.000 2.343 230 A HA 0.144 4.465 4.320 0.001 0.000 0.305 230 A C 0.880 178.495 177.584 0.051 0.000 1.308 230 A CA -0.669 51.375 52.037 0.013 0.000 0.949 230 A CB -0.078 18.890 19.000 -0.054 0.000 1.148 230 A HN 0.996 nan 8.150 nan 0.000 0.545 231 W N 3.469 124.758 121.300 -0.018 0.000 2.453 231 W HA -0.082 4.578 4.660 0.001 0.000 0.289 231 W C 0.838 177.376 176.519 0.031 0.000 1.215 231 W CA 0.786 58.147 57.345 0.027 0.000 1.297 231 W CB -0.778 28.682 29.460 0.001 0.000 1.113 231 W HN 0.559 nan 8.180 nan 0.000 0.551 232 I N 2.121 122.218 120.570 -0.789 0.000 2.127 232 I HA -0.242 3.929 4.170 0.001 0.000 0.241 232 I C -0.301 175.630 176.117 -0.310 0.000 1.075 232 I CA 1.735 62.598 61.300 -0.728 0.000 1.334 232 I CB -2.072 35.263 38.000 -1.108 0.000 1.040 232 I HN -0.163 nan 8.210 nan 0.000 0.405 233 P HA -0.226 nan 4.420 nan 0.000 0.215 233 P C 1.545 178.834 177.300 -0.019 0.000 1.157 233 P CA 1.724 64.747 63.100 -0.129 0.000 0.874 233 P CB -0.135 31.503 31.700 -0.102 0.000 0.790 234 H N -1.069 117.990 119.070 -0.018 0.000 2.387 234 H HA -0.128 4.428 4.556 0.001 0.000 0.299 234 H C 1.778 177.160 175.328 0.090 0.000 1.099 234 H CA 1.290 57.373 56.048 0.058 0.000 1.315 234 H CB -0.699 29.132 29.762 0.116 0.000 1.380 234 H HN -0.065 nan 8.280 nan 0.000 0.513 235 L N -0.643 120.684 121.223 0.173 0.000 2.068 235 L HA -0.043 4.298 4.340 0.001 0.000 0.204 235 L C 2.280 179.184 176.870 0.056 0.000 1.076 235 L CA 1.090 56.024 54.840 0.158 0.000 0.753 235 L CB -0.637 41.594 42.059 0.288 0.000 0.910 235 L HN 0.192 nan 8.230 nan 0.000 0.439 236 V N -0.240 119.691 119.914 0.028 0.000 2.490 236 V HA -0.327 3.794 4.120 0.001 0.000 0.250 236 V C 2.584 178.660 176.094 -0.029 0.000 1.061 236 V CA 1.971 64.280 62.300 0.014 0.000 1.064 236 V CB -0.488 31.336 31.823 0.002 0.000 0.670 236 V HN 0.645 nan 8.190 nan 0.000 0.461 237 Q N -0.392 119.367 119.800 -0.068 0.000 2.050 237 Q HA -0.212 4.128 4.340 0.001 0.000 0.202 237 Q C 2.250 178.186 176.000 -0.107 0.000 0.980 237 Q CA 2.417 58.162 55.803 -0.096 0.000 0.840 237 Q CB -0.224 28.437 28.738 -0.129 0.000 0.898 237 Q HN 0.617 nan 8.270 nan 0.000 0.424 238 T N 0.909 115.369 114.554 -0.157 0.000 2.788 238 T HA -0.105 4.246 4.350 0.001 0.000 0.268 238 T C 1.708 176.398 174.700 -0.017 0.000 1.044 238 T CA 1.306 63.346 62.100 -0.100 0.000 1.139 238 T CB -0.166 68.646 68.868 -0.093 0.000 0.867 238 T HN 0.274 nan 8.240 nan 0.000 0.454 239 I N 1.746 122.321 120.570 0.008 0.000 2.286 239 I HA -0.188 3.982 4.170 0.001 0.000 0.248 239 I C 2.955 179.089 176.117 0.029 0.000 1.115 239 I CA 1.517 62.840 61.300 0.038 0.000 1.392 239 I CB -0.654 37.387 38.000 0.068 0.000 1.065 239 I HN 0.401 nan 8.210 nan 0.000 0.418 240 T N -1.519 113.037 114.554 0.004 0.000 2.737 240 T HA -0.165 4.186 4.350 0.001 0.000 0.265 240 T C 1.701 176.404 174.700 0.005 0.000 1.038 240 T CA 1.365 63.465 62.100 -0.000 0.000 1.144 240 T CB -0.434 68.416 68.868 -0.030 0.000 0.866 240 T HN 0.355 nan 8.240 nan 0.000 0.434 241 E N 0.595 120.792 120.200 -0.007 0.000 2.077 241 E HA -0.053 4.298 4.350 0.001 0.000 0.193 241 E C 2.363 178.972 176.600 0.015 0.000 0.989 241 E CA 1.233 57.634 56.400 0.001 0.000 0.800 241 E CB -0.260 29.435 29.700 -0.009 0.000 0.746 241 E HN 0.363 nan 8.360 nan 0.000 0.452 242 V N 0.870 120.796 119.914 0.021 0.000 2.667 242 V HA -0.164 3.957 4.120 0.001 0.000 0.252 242 V C 2.135 178.248 176.094 0.031 0.000 1.065 242 V CA 1.503 63.822 62.300 0.031 0.000 1.083 242 V CB -0.415 31.431 31.823 0.038 0.000 0.692 242 V HN 0.311 nan 8.190 nan 0.000 0.468 243 A N -0.507 122.334 122.820 0.035 0.000 2.067 243 A HA 0.008 4.329 4.320 0.001 0.000 0.219 243 A C 1.928 179.536 177.584 0.040 0.000 1.158 243 A CA 1.242 53.305 52.037 0.044 0.000 0.661 243 A CB -0.264 18.774 19.000 0.064 0.000 0.801 243 A HN 0.533 nan 8.150 nan 0.000 0.452 244 L N 0.143 121.385 121.223 0.031 0.000 2.857 244 L HA 0.072 4.413 4.340 0.001 0.000 0.249 244 L C 1.679 178.563 176.870 0.023 0.000 1.172 244 L CA 0.227 55.084 54.840 0.027 0.000 0.980 244 L CB -0.099 41.973 42.059 0.022 0.000 1.299 244 L HN 0.493 nan 8.230 nan 0.000 0.535 245 N N 0.265 118.980 118.700 0.025 0.000 2.171 245 N HA -0.129 4.612 4.740 0.001 0.000 0.184 245 N C 1.173 176.698 175.510 0.024 0.000 1.021 245 N CA 1.214 54.278 53.050 0.024 0.000 0.854 245 N CB 0.209 38.713 38.487 0.028 0.000 0.994 245 N HN 0.250 nan 8.380 nan 0.000 0.426 246 K N -2.689 117.726 120.400 0.024 0.000 3.114 246 K HA 0.146 4.467 4.320 0.001 0.000 0.265 246 K C 0.893 177.507 176.600 0.022 0.000 2.535 246 K CA 0.407 56.708 56.287 0.022 0.000 1.519 246 K CB -0.218 32.296 32.500 0.022 0.000 2.789 246 K HN -0.001 nan 8.250 nan 0.000 0.450 247 S N 0.346 116.060 115.700 0.023 0.000 2.554 247 S HA 0.177 4.648 4.470 0.001 0.000 0.227 247 S C 0.003 174.620 174.600 0.028 0.000 1.050 247 S CA -0.019 58.197 58.200 0.026 0.000 0.927 247 S CB 0.458 63.676 63.200 0.030 0.000 0.859 247 S HN 0.164 nan 8.310 nan 0.000 0.494 248 E N 1.134 121.351 120.200 0.027 0.000 2.446 248 E HA 0.444 4.795 4.350 0.001 0.000 0.251 248 E C 0.032 176.646 176.600 0.023 0.000 1.087 248 E CA -0.435 55.979 56.400 0.024 0.000 0.937 248 E CB 0.634 30.348 29.700 0.024 0.000 1.254 248 E HN 0.118 nan 8.360 nan 0.000 0.479 249 S N -0.023 115.691 115.700 0.023 0.000 2.641 249 S HA 0.173 4.644 4.470 0.001 0.000 0.251 249 S C 0.283 174.904 174.600 0.034 0.000 1.332 249 S CA -0.185 58.027 58.200 0.020 0.000 0.968 249 S CB 0.093 63.309 63.200 0.026 0.000 0.987 249 S HN 0.237 nan 8.310 nan 0.000 0.587 250 I N 1.124 121.711 120.570 0.028 0.000 2.411 250 I HA 0.285 4.456 4.170 0.001 0.000 0.284 250 I C -0.866 175.312 176.117 0.101 0.000 1.012 250 I CA -0.131 61.201 61.300 0.054 0.000 1.119 250 I CB 0.899 38.902 38.000 0.005 0.000 1.261 250 I HN 0.425 nan 8.210 nan 0.000 0.448 251 F N 7.660 127.607 119.950 -0.004 0.000 2.434 251 F HA 0.317 4.844 4.527 0.001 0.000 0.358 251 F C 0.353 176.168 175.800 0.025 0.000 1.136 251 F CA -0.520 57.478 58.000 -0.003 0.000 1.157 251 F CB 0.554 39.551 39.000 -0.006 0.000 1.167 251 F HN 0.166 nan 8.300 nan 0.000 0.539 252 V N 6.530 126.210 119.914 -0.390 0.000 2.341 252 V HA 0.029 4.150 4.120 0.001 0.000 0.248 252 V C 0.277 176.094 176.094 -0.462 0.000 1.107 252 V CA -0.427 61.718 62.300 -0.258 0.000 1.069 252 V CB -0.857 30.912 31.823 -0.089 0.000 1.177 252 V HN 0.543 nan 8.190 nan 0.000 0.492 253 D N 3.886 124.115 120.400 -0.286 0.000 2.377 253 D HA 0.136 4.777 4.640 0.001 0.000 0.245 253 D C 1.337 177.574 176.300 -0.105 0.000 1.196 253 D CA -0.461 53.433 54.000 -0.177 0.000 0.962 253 D CB 1.104 41.900 40.800 -0.007 0.000 1.127 253 D HN 0.489 nan 8.370 nan 0.000 0.471 254 K N 0.494 120.855 120.400 -0.065 0.000 2.209 254 K HA -0.216 4.105 4.320 0.001 0.000 0.204 254 K C 1.434 178.016 176.600 -0.029 0.000 1.048 254 K CA 1.028 57.290 56.287 -0.042 0.000 0.940 254 K CB -0.196 32.289 32.500 -0.024 0.000 0.729 254 K HN 0.251 nan 8.250 nan 0.000 0.451 255 N N 2.214 120.907 118.700 -0.012 0.000 2.002 255 N HA -0.225 4.515 4.740 0.001 0.000 0.199 255 N C 1.919 177.418 175.510 -0.019 0.000 1.060 255 N CA 2.459 55.507 53.050 -0.003 0.000 0.867 255 N CB -0.336 38.163 38.487 0.019 0.000 1.069 255 N HN 0.330 nan 8.380 nan 0.000 0.430 256 L N -0.782 120.429 121.223 -0.020 0.000 2.197 256 L HA -0.116 4.225 4.340 0.001 0.000 0.215 256 L C 2.228 179.050 176.870 -0.081 0.000 1.095 256 L CA 1.435 56.254 54.840 -0.034 0.000 0.764 256 L CB -1.268 40.789 42.059 -0.003 0.000 0.897 256 L HN 0.390 nan 8.230 nan 0.000 0.436 257 I N -0.811 119.704 120.570 -0.092 0.000 2.252 257 I HA -0.201 3.970 4.170 0.001 0.000 0.245 257 I C 2.156 178.220 176.117 -0.089 0.000 1.102 257 I CA 1.699 62.926 61.300 -0.122 0.000 1.385 257 I CB -1.083 36.857 38.000 -0.101 0.000 1.064 257 I HN 0.238 nan 8.210 nan 0.000 0.414 258 D N 1.338 121.703 120.400 -0.057 0.000 2.378 258 D HA -0.016 4.625 4.640 0.001 0.000 0.222 258 D C 1.309 177.586 176.300 -0.038 0.000 0.980 258 D CA 0.717 54.691 54.000 -0.043 0.000 0.907 258 D CB -0.180 40.600 40.800 -0.033 0.000 0.899 258 D HN 0.493 nan 8.370 nan 0.000 0.527 259 G N 0.000 108.774 108.800 -0.043 0.000 5.446 259 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 259 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 259 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 259 G HN 0.000 nan 8.290 nan 0.000 0.925