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 1h2h_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVLIIGXGNI GKKLVELGNF EKIYAYDRIS KDIPGVVRLD EFQVPSDVST DATA SEQUENCE VVECASPEAV KEYSLQILKN PVNYIIISTS AFADEVFRER FFSELKNSPA DATA SEQUENCE RVFFPSGAIG GLDVLSSIKD FVKNVRIETI KPPKSLGLDL KGKTVVFEGS DATA SEQUENCE VEEASKLFPR NINVASTIGL IVGFEKVKVT IVADPAXDHN IHIVRISSAI DATA SEQUENCE GNYEFKIENI XXXXXXXXSX LTVYSILRTL RNLESKIIFG 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 0.000 174.649 174.700 -0.085 0.000 1.109 2 T CA 0.000 62.082 62.100 -0.029 0.000 1.349 2 T CB 0.000 68.883 68.868 0.025 0.000 0.612 3 V N 0.672 120.467 119.914 -0.198 0.000 3.102 3 V HA 0.991 5.111 4.120 -0.000 0.000 0.312 3 V C -1.601 174.430 176.094 -0.106 0.000 1.135 3 V CA -1.213 60.942 62.300 -0.242 0.000 1.022 3 V CB 2.130 33.587 31.823 -0.610 0.000 1.056 3 V HN 0.795 nan 8.190 nan 0.000 0.436 4 L N 3.414 124.586 121.223 -0.085 0.000 2.343 4 L HA 0.697 5.037 4.340 -0.000 0.000 0.278 4 L C -0.990 175.854 176.870 -0.043 0.000 0.996 4 L CA -0.372 54.447 54.840 -0.035 0.000 0.831 4 L CB 1.148 43.144 42.059 -0.106 0.000 1.232 4 L HN 0.646 nan 8.230 nan 0.000 0.413 5 I N 6.610 127.167 120.570 -0.020 0.000 2.321 5 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 5 I C -0.004 176.154 176.117 0.068 0.000 0.998 5 I CA -0.365 60.943 61.300 0.014 0.000 1.227 5 I CB 1.409 39.409 38.000 0.000 0.000 1.368 5 I HN 0.574 nan 8.210 nan 0.000 0.466 6 I N 5.750 126.389 120.570 0.114 0.000 2.297 6 I HA 0.570 4.740 4.170 -0.000 0.000 0.291 6 I C 0.782 176.977 176.117 0.130 0.000 1.033 6 I CA 0.060 61.460 61.300 0.168 0.000 1.253 6 I CB 0.932 39.086 38.000 0.256 0.000 1.396 6 I HN 0.817 nan 8.210 nan 0.000 0.476 10 N N -0.299 118.412 118.700 0.018 0.000 2.091 10 N HA -0.136 4.604 4.740 -0.000 0.000 0.193 10 N C 2.226 177.743 175.510 0.012 0.000 1.021 10 N CA 1.784 54.843 53.050 0.017 0.000 0.862 10 N CB -0.091 38.410 38.487 0.022 0.000 1.018 10 N HN 0.471 nan 8.380 nan 0.000 0.429 11 I N 0.544 121.124 120.570 0.017 0.000 2.286 11 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 11 I C 2.559 178.684 176.117 0.012 0.000 1.104 11 I CA 0.952 62.259 61.300 0.011 0.000 1.397 11 I CB -0.613 37.401 38.000 0.023 0.000 1.072 11 I HN 0.113 nan 8.210 nan 0.000 0.417 12 G N 1.163 109.977 108.800 0.023 0.000 2.433 12 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 12 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 12 G C 1.718 176.631 174.900 0.023 0.000 1.186 12 G CA 0.546 45.663 45.100 0.028 0.000 0.779 12 G HN 0.284 nan 8.290 nan 0.000 0.543 13 K N 0.038 120.447 120.400 0.015 0.000 2.147 13 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 13 K C 2.448 179.051 176.600 0.005 0.000 1.049 13 K CA 1.239 57.533 56.287 0.012 0.000 0.936 13 K CB -0.059 32.446 32.500 0.008 0.000 0.722 13 K HN 0.116 nan 8.250 nan 0.000 0.446 14 K N 1.256 121.652 120.400 -0.007 0.000 2.057 14 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 14 K C 1.804 178.376 176.600 -0.046 0.000 1.050 14 K CA 0.902 57.167 56.287 -0.036 0.000 0.935 14 K CB -0.079 32.386 32.500 -0.059 0.000 0.715 14 K HN 0.027 nan 8.250 nan 0.000 0.439 15 L N -0.300 120.915 121.223 -0.012 0.000 2.083 15 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 15 L C 2.083 179.010 176.870 0.094 0.000 1.083 15 L CA 0.786 55.646 54.840 0.034 0.000 0.752 15 L CB -0.342 41.770 42.059 0.087 0.000 0.899 15 L HN -0.005 nan 8.230 nan 0.000 0.433 16 V N 0.638 120.601 119.914 0.082 0.000 2.407 16 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 16 V C 2.452 178.574 176.094 0.046 0.000 1.055 16 V CA 2.159 64.517 62.300 0.097 0.000 1.049 16 V CB -0.621 31.238 31.823 0.060 0.000 0.662 16 V HN 0.645 nan 8.190 nan 0.000 0.455 17 E N 0.141 120.346 120.200 0.009 0.000 2.112 17 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 17 E C 2.053 178.631 176.600 -0.038 0.000 0.979 17 E CA 1.080 57.474 56.400 -0.012 0.000 0.814 17 E CB -0.261 29.433 29.700 -0.010 0.000 0.762 17 E HN 0.521 nan 8.360 nan 0.000 0.460 18 L N 1.118 122.303 121.223 -0.063 0.000 2.354 18 L HA 0.210 4.550 4.340 -0.000 0.000 0.212 18 L C 1.575 178.353 176.870 -0.154 0.000 1.091 18 L CA 0.151 54.934 54.840 -0.094 0.000 0.828 18 L CB -0.176 41.805 42.059 -0.130 0.000 0.973 18 L HN 0.121 nan 8.230 nan 0.000 0.461 19 G N 0.198 108.884 108.800 -0.191 0.000 2.594 19 G HA2 0.052 4.012 3.960 -0.000 0.000 0.243 19 G HA3 0.052 4.012 3.960 -0.000 0.000 0.243 19 G C -0.283 174.256 174.900 -0.602 0.000 1.229 19 G CA -0.331 44.478 45.100 -0.487 0.000 0.843 19 G HN 0.149 nan 8.290 nan 0.000 0.578 20 N N 0.320 118.473 118.700 -0.911 0.000 2.564 20 N HA 0.402 5.142 4.740 -0.000 0.000 0.248 20 N C -1.509 173.602 175.510 -0.665 0.000 0.986 20 N CA -0.137 52.583 53.050 -0.550 0.000 0.921 20 N CB 1.303 39.598 38.487 -0.319 0.000 1.136 20 N HN 0.207 nan 8.380 nan 0.000 0.509 21 F N 0.210 120.142 119.950 -0.031 0.000 2.569 21 F HA 0.251 4.778 4.527 -0.000 0.000 0.312 21 F C 1.697 177.471 175.800 -0.044 0.000 1.109 21 F CA -1.147 56.832 58.000 -0.036 0.000 0.919 21 F CB 1.577 40.553 39.000 -0.039 0.000 1.211 21 F HN 0.317 nan 8.300 nan 0.000 0.446 22 E N 1.040 121.337 120.200 0.162 0.000 2.072 22 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 22 E C 0.173 176.781 176.600 0.014 0.000 0.985 22 E CA 0.912 57.347 56.400 0.058 0.000 0.801 22 E CB 0.583 30.305 29.700 0.036 0.000 0.750 22 E HN 0.419 nan 8.360 nan 0.000 0.452 23 K N 0.443 120.835 120.400 -0.013 0.000 2.498 23 K HA 0.481 4.801 4.320 -0.000 0.000 0.254 23 K C -1.754 174.725 176.600 -0.201 0.000 0.933 23 K CA -0.624 55.579 56.287 -0.140 0.000 0.806 23 K CB 1.851 34.214 32.500 -0.229 0.000 1.301 23 K HN 0.032 nan 8.250 nan 0.000 0.432 24 I N 3.978 124.393 120.570 -0.259 0.000 2.478 24 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 24 I C -1.265 174.689 176.117 -0.271 0.000 1.042 24 I CA -0.921 60.237 61.300 -0.236 0.000 1.067 24 I CB 1.338 39.274 38.000 -0.106 0.000 1.233 24 I HN 0.535 nan 8.210 nan 0.000 0.431 25 Y N 4.377 124.609 120.300 -0.112 0.000 2.361 25 Y HA 0.735 5.285 4.550 -0.000 0.000 0.332 25 Y C 0.406 176.258 175.900 -0.079 0.000 1.101 25 Y CA -0.584 57.458 58.100 -0.095 0.000 1.137 25 Y CB 1.922 40.303 38.460 -0.132 0.000 1.207 25 Y HN 0.597 nan 8.280 nan 0.000 0.463 26 A N 2.932 125.825 122.820 0.121 0.000 2.422 26 A HA 0.657 4.977 4.320 -0.000 0.000 0.302 26 A C -2.376 175.295 177.584 0.144 0.000 1.041 26 A CA -0.658 51.432 52.037 0.089 0.000 0.708 26 A CB 0.991 20.019 19.000 0.046 0.000 1.257 26 A HN 0.629 nan 8.150 nan 0.000 0.414 27 Y N 1.839 122.133 120.300 -0.010 0.000 2.361 27 Y HA 0.637 5.187 4.550 -0.000 0.000 0.337 27 Y C -1.277 174.649 175.900 0.044 0.000 0.965 27 Y CA -1.070 57.032 58.100 0.002 0.000 1.091 27 Y CB 1.750 40.193 38.460 -0.029 0.000 1.182 27 Y HN 0.682 nan 8.280 nan 0.000 0.450 28 D N 5.512 125.562 120.400 -0.583 0.000 2.764 28 D HA 0.226 4.866 4.640 -0.000 0.000 0.227 28 D C 0.440 176.450 176.300 -0.484 0.000 1.347 28 D CA -0.374 53.367 54.000 -0.431 0.000 0.953 28 D CB 1.432 42.134 40.800 -0.163 0.000 1.476 28 D HN 0.802 nan 8.370 nan 0.000 0.585 29 R N 1.643 121.875 120.500 -0.448 0.000 2.228 29 R HA -0.188 4.152 4.340 -0.000 0.000 0.264 29 R C 1.692 177.913 176.300 -0.132 0.000 1.179 29 R CA 1.937 57.893 56.100 -0.241 0.000 0.998 29 R CB -0.524 29.719 30.300 -0.094 0.000 0.885 29 R HN 0.595 nan 8.270 nan 0.000 0.466 30 I N -3.413 117.089 120.570 -0.113 0.000 2.926 30 I HA 0.045 4.215 4.170 -0.000 0.000 0.198 30 I C 0.466 176.549 176.117 -0.057 0.000 1.339 30 I CA 0.090 61.353 61.300 -0.061 0.000 0.659 30 I CB 0.473 38.446 38.000 -0.044 0.000 1.805 30 I HN -0.216 nan 8.210 nan 0.000 0.995 31 S N -0.807 114.873 115.700 -0.032 0.000 2.952 31 S HA 0.167 4.637 4.470 -0.000 0.000 0.238 31 S C -0.004 174.590 174.600 -0.010 0.000 0.780 31 S CA -0.608 57.581 58.200 -0.018 0.000 1.150 31 S CB -0.257 62.940 63.200 -0.005 0.000 1.320 31 S HN 0.574 nan 8.310 nan 0.000 0.540 32 K N 2.320 122.713 120.400 -0.013 0.000 2.542 32 K HA -0.053 4.267 4.320 -0.000 0.000 0.276 32 K C -0.628 175.970 176.600 -0.003 0.000 0.963 32 K CA 0.365 56.648 56.287 -0.006 0.000 0.975 32 K CB 0.262 32.758 32.500 -0.007 0.000 0.901 32 K HN 0.199 nan 8.250 nan 0.000 0.506 33 D N 3.711 124.111 120.400 -0.000 0.000 2.502 33 D HA -0.026 4.614 4.640 -0.000 0.000 0.249 33 D C 0.195 176.496 176.300 0.001 0.000 1.188 33 D CA 0.412 54.413 54.000 0.001 0.000 0.890 33 D CB -0.009 40.792 40.800 0.001 0.000 1.140 33 D HN 0.344 nan 8.370 nan 0.000 0.505 34 I N 1.427 121.998 120.570 0.002 0.000 2.396 34 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 34 I C -1.393 174.724 176.117 0.000 0.000 0.999 34 I CA -1.307 59.994 61.300 0.002 0.000 1.310 34 I CB 0.459 38.461 38.000 0.004 0.000 1.404 34 I HN 0.137 nan 8.210 nan 0.000 0.496 35 P HA 0.191 nan 4.420 nan 0.000 0.194 35 P C 0.848 178.145 177.300 -0.005 0.000 1.105 35 P CA 0.586 63.686 63.100 -0.001 0.000 0.797 35 P CB -0.146 31.556 31.700 0.002 0.000 0.687 36 G N 0.527 109.325 108.800 -0.002 0.000 3.562 36 G HA2 0.439 4.399 3.960 -0.000 0.000 0.279 36 G HA3 0.439 4.399 3.960 -0.000 0.000 0.279 36 G C 0.189 175.079 174.900 -0.018 0.000 1.314 36 G CA -0.117 44.979 45.100 -0.008 0.000 1.189 36 G HN 0.400 nan 8.290 nan 0.000 0.562 37 V N -3.113 116.787 119.914 -0.023 0.000 3.001 37 V HA 0.677 4.797 4.120 -0.000 0.000 0.314 37 V C -0.349 175.718 176.094 -0.044 0.000 1.099 37 V CA -1.074 61.203 62.300 -0.039 0.000 0.989 37 V CB 2.217 34.032 31.823 -0.013 0.000 1.040 37 V HN -0.136 nan 8.190 nan 0.000 0.434 38 V N 3.232 123.103 119.914 -0.072 0.000 2.174 38 V HA 0.353 4.473 4.120 -0.000 0.000 0.259 38 V C 0.780 176.903 176.094 0.049 0.000 1.261 38 V CA -0.335 61.943 62.300 -0.038 0.000 1.137 38 V CB -0.206 31.544 31.823 -0.122 0.000 1.290 38 V HN 0.990 nan 8.190 nan 0.000 0.486 39 R N 3.605 124.130 120.500 0.042 0.000 2.638 39 R HA 0.032 4.372 4.340 -0.000 0.000 0.351 39 R C -0.461 175.896 176.300 0.096 0.000 0.871 39 R CA 0.334 56.474 56.100 0.066 0.000 1.091 39 R CB -0.404 29.921 30.300 0.042 0.000 0.900 39 R HN 0.443 nan 8.270 nan 0.000 0.405 40 L N 3.978 125.283 121.223 0.138 0.000 2.466 40 L HA 0.228 4.568 4.340 -0.000 0.000 0.257 40 L C 0.867 177.853 176.870 0.193 0.000 1.189 40 L CA 0.555 55.466 54.840 0.117 0.000 0.813 40 L CB 1.157 43.232 42.059 0.027 0.000 1.118 40 L HN 0.694 nan 8.230 nan 0.000 0.471 41 D N -1.692 118.785 120.400 0.129 0.000 2.482 41 D HA 0.081 4.721 4.640 -0.000 0.000 0.251 41 D C -0.323 176.088 176.300 0.186 0.000 1.073 41 D CA 0.395 54.504 54.000 0.181 0.000 0.892 41 D CB 0.508 41.367 40.800 0.097 0.000 1.202 41 D HN 0.338 nan 8.370 nan 0.000 0.496 42 E N 0.567 120.765 120.200 -0.002 0.000 2.158 42 E HA 0.206 4.556 4.350 -0.000 0.000 0.271 42 E C -0.706 175.666 176.600 -0.380 0.000 0.911 42 E CA -0.864 55.474 56.400 -0.103 0.000 0.767 42 E CB 1.161 30.826 29.700 -0.058 0.000 1.120 42 E HN 0.024 nan 8.360 nan 0.000 0.405 43 F N 3.347 122.802 119.950 -0.824 0.000 2.602 43 F HA 0.038 4.565 4.527 -0.000 0.000 0.367 43 F C 0.437 175.934 175.800 -0.504 0.000 1.126 43 F CA 0.801 58.184 58.000 -1.027 0.000 1.321 43 F CB 0.401 38.758 39.000 -1.072 0.000 1.094 43 F HN 0.452 nan 8.300 nan 0.000 0.594 44 Q N 2.229 121.214 119.800 -1.359 0.000 2.900 44 Q HA 0.494 4.834 4.340 -0.000 0.000 0.297 44 Q C -2.341 173.115 176.000 -0.907 0.000 0.889 44 Q CA -1.225 54.100 55.803 -0.795 0.000 0.777 44 Q CB 1.232 29.705 28.738 -0.441 0.000 1.518 44 Q HN 0.366 nan 8.270 nan 0.000 0.430 45 V N 1.419 121.004 119.914 -0.549 0.000 2.266 45 V HA 0.394 4.514 4.120 -0.000 0.000 0.271 45 V C -2.249 173.603 176.094 -0.404 0.000 1.032 45 V CA -1.473 60.547 62.300 -0.466 0.000 0.806 45 V CB 0.341 31.987 31.823 -0.295 0.000 1.052 45 V HN 0.618 nan 8.190 nan 0.000 0.449 46 P HA -0.035 nan 4.420 nan 0.000 0.264 46 P C 1.196 178.319 177.300 -0.295 0.000 1.179 46 P CA 0.480 63.272 63.100 -0.514 0.000 0.763 46 P CB 0.669 31.734 31.700 -1.058 0.000 0.806 47 S N 1.761 117.350 115.700 -0.186 0.000 2.442 47 S HA -0.146 4.323 4.470 -0.000 0.000 0.236 47 S C 1.171 175.733 174.600 -0.062 0.000 1.007 47 S CA 1.551 59.687 58.200 -0.107 0.000 0.965 47 S CB -0.662 62.493 63.200 -0.074 0.000 0.773 47 S HN 0.583 nan 8.310 nan 0.000 0.504 48 D N 0.505 120.886 120.400 -0.032 0.000 2.339 48 D HA 0.069 4.709 4.640 -0.000 0.000 0.217 48 D C 0.221 176.547 176.300 0.043 0.000 1.050 48 D CA -0.070 53.947 54.000 0.028 0.000 0.856 48 D CB -0.375 40.473 40.800 0.079 0.000 0.922 48 D HN 0.224 nan 8.370 nan 0.000 0.518 49 V N 2.237 122.149 119.914 -0.003 0.000 2.470 49 V HA 0.068 4.188 4.120 -0.000 0.000 0.276 49 V C 1.648 177.726 176.094 -0.027 0.000 1.040 49 V CA 0.413 62.708 62.300 -0.008 0.000 1.008 49 V CB 1.110 32.879 31.823 -0.090 0.000 0.990 49 V HN 0.316 nan 8.190 nan 0.000 0.477 50 S N 2.947 118.639 115.700 -0.014 0.000 2.503 50 S HA 0.120 4.590 4.470 -0.000 0.000 0.215 50 S C 0.666 175.264 174.600 -0.002 0.000 1.003 50 S CA 0.047 58.245 58.200 -0.004 0.000 0.910 50 S CB 0.362 63.567 63.200 0.009 0.000 0.790 50 S HN 0.657 nan 8.310 nan 0.000 0.514 51 T N 1.551 116.090 114.554 -0.025 0.000 2.993 51 T HA 0.604 4.954 4.350 -0.000 0.000 0.312 51 T C -1.250 173.430 174.700 -0.034 0.000 1.115 51 T CA -0.564 61.527 62.100 -0.014 0.000 1.027 51 T CB 2.055 70.904 68.868 -0.031 0.000 1.116 51 T HN 0.057 nan 8.240 nan 0.000 0.464 52 V N 2.742 122.667 119.914 0.018 0.000 2.581 52 V HA 0.733 4.853 4.120 -0.000 0.000 0.303 52 V C -0.511 175.662 176.094 0.132 0.000 1.041 52 V CA -0.736 61.579 62.300 0.025 0.000 0.907 52 V CB 1.986 33.784 31.823 -0.042 0.000 0.994 52 V HN 0.715 nan 8.190 nan 0.000 0.442 53 V N 3.173 123.153 119.914 0.111 0.000 2.482 53 V HA 0.431 4.551 4.120 -0.000 0.000 0.295 53 V C -0.281 175.920 176.094 0.178 0.000 1.026 53 V CA -0.559 61.824 62.300 0.140 0.000 0.856 53 V CB 1.761 33.622 31.823 0.062 0.000 1.001 53 V HN 0.904 nan 8.190 nan 0.000 0.424 54 E N 4.331 124.674 120.200 0.239 0.000 2.197 54 E HA 0.458 4.808 4.350 -0.000 0.000 0.281 54 E C -0.557 176.140 176.600 0.161 0.000 0.995 54 E CA -0.320 56.226 56.400 0.244 0.000 0.808 54 E CB 1.593 31.491 29.700 0.331 0.000 1.093 54 E HN 0.942 nan 8.360 nan 0.000 0.394 55 C N 3.075 122.460 119.300 0.141 0.000 2.945 55 C HA 0.758 5.218 4.460 -0.000 0.000 0.216 55 C C 0.483 175.530 174.990 0.095 0.000 1.319 55 C CA -0.109 58.971 59.018 0.103 0.000 1.036 55 C CB -0.765 27.022 27.740 0.078 0.000 1.871 55 C HN 0.605 nan 8.230 nan 0.000 0.660 56 A N 1.582 124.469 122.820 0.112 0.000 2.007 56 A HA 0.937 5.257 4.320 -0.000 0.000 0.200 56 A C 0.707 178.336 177.584 0.076 0.000 2.019 56 A CA 0.932 53.026 52.037 0.096 0.000 1.002 56 A CB 0.015 19.097 19.000 0.137 0.000 1.213 56 A HN 1.947 nan 8.150 nan 0.000 0.635 57 S N -2.851 112.897 115.700 0.081 0.000 2.615 57 S HA 0.469 4.939 4.470 -0.000 0.000 0.268 57 S C -2.918 171.697 174.600 0.026 0.000 1.146 57 S CA -0.391 57.836 58.200 0.045 0.000 0.818 57 S CB 0.902 64.114 63.200 0.021 0.000 1.111 57 S HN -0.076 nan 8.310 nan 0.000 0.465 58 P HA -0.017 nan 4.420 nan 0.000 0.215 58 P C 1.011 178.210 177.300 -0.168 0.000 1.153 58 P CA 1.418 64.480 63.100 -0.063 0.000 0.853 58 P CB -0.005 31.659 31.700 -0.061 0.000 0.788 59 E N -0.365 119.748 120.200 -0.146 0.000 2.118 59 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 59 E C 2.078 178.540 176.600 -0.230 0.000 0.992 59 E CA 1.548 57.828 56.400 -0.200 0.000 0.804 59 E CB -1.235 28.382 29.700 -0.138 0.000 0.741 59 E HN 0.164 nan 8.360 nan 0.000 0.458 60 A N 0.272 123.024 122.820 -0.115 0.000 1.898 60 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 60 A C 2.460 180.022 177.584 -0.037 0.000 1.181 60 A CA 1.257 53.262 52.037 -0.054 0.000 0.620 60 A CB -0.626 18.498 19.000 0.207 0.000 0.819 60 A HN 0.154 nan 8.150 nan 0.000 0.442 61 V N 0.336 120.256 119.914 0.010 0.000 2.332 61 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 61 V C 2.434 178.515 176.094 -0.021 0.000 1.055 61 V CA 2.447 64.809 62.300 0.104 0.000 1.038 61 V CB -0.664 31.207 31.823 0.080 0.000 0.651 61 V HN 0.569 nan 8.190 nan 0.000 0.450 62 K N -0.348 119.808 120.400 -0.408 0.000 2.103 62 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 62 K C 2.128 178.575 176.600 -0.254 0.000 1.052 62 K CA 1.300 57.248 56.287 -0.564 0.000 0.945 62 K CB -0.143 31.860 32.500 -0.827 0.000 0.722 62 K HN 0.553 nan 8.250 nan 0.000 0.443 63 E N -0.112 119.824 120.200 -0.440 0.000 2.072 63 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 63 E C 1.259 177.466 176.600 -0.655 0.000 0.985 63 E CA 1.301 57.303 56.400 -0.664 0.000 0.801 63 E CB 0.045 29.037 29.700 -1.180 0.000 0.750 63 E HN 0.399 nan 8.360 nan 0.000 0.452 64 Y N -0.607 119.576 120.300 -0.196 0.000 2.442 64 Y HA 0.238 4.788 4.550 -0.000 0.000 0.250 64 Y C 2.271 178.177 175.900 0.010 0.000 1.113 64 Y CA -0.228 57.710 58.100 -0.269 0.000 1.273 64 Y CB 0.040 38.102 38.460 -0.663 0.000 1.138 64 Y HN -0.126 nan 8.280 nan 0.000 0.522 65 S N 1.197 117.077 115.700 0.299 0.000 2.372 65 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 65 S C 1.960 176.688 174.600 0.214 0.000 1.044 65 S CA 2.297 60.770 58.200 0.456 0.000 1.050 65 S CB -0.597 63.036 63.200 0.721 0.000 0.901 65 S HN 0.445 nan 8.310 nan 0.000 0.447 66 L N 1.523 122.828 121.223 0.137 0.000 1.989 66 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 66 L C 2.411 179.296 176.870 0.026 0.000 1.071 66 L CA 1.836 56.700 54.840 0.041 0.000 0.749 66 L CB -1.578 40.502 42.059 0.035 0.000 0.890 66 L HN 0.246 nan 8.230 nan 0.000 0.431 67 Q N -0.162 119.677 119.800 0.065 0.000 2.020 67 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 67 Q C 2.333 178.351 176.000 0.030 0.000 0.982 67 Q CA 1.631 57.479 55.803 0.075 0.000 0.838 67 Q CB -0.001 28.846 28.738 0.181 0.000 0.899 67 Q HN 0.507 nan 8.270 nan 0.000 0.423 68 I N 1.210 121.790 120.570 0.017 0.000 2.145 68 I HA -0.334 3.836 4.170 -0.000 0.000 0.244 68 I C 2.368 178.390 176.117 -0.159 0.000 1.075 68 I CA 1.474 62.680 61.300 -0.157 0.000 1.332 68 I CB -1.437 36.239 38.000 -0.540 0.000 1.033 68 I HN 0.362 nan 8.210 nan 0.000 0.410 69 L N 0.233 121.393 121.223 -0.106 0.000 2.261 69 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 69 L C 2.524 179.353 176.870 -0.068 0.000 1.114 69 L CA 0.926 55.716 54.840 -0.083 0.000 0.777 69 L CB -0.645 41.336 42.059 -0.130 0.000 0.910 69 L HN 0.227 nan 8.230 nan 0.000 0.440 70 K N 0.075 120.440 120.400 -0.058 0.000 2.097 70 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 70 K C 0.641 177.213 176.600 -0.047 0.000 1.050 70 K CA 0.562 56.822 56.287 -0.046 0.000 0.938 70 K CB -0.498 31.981 32.500 -0.036 0.000 0.718 70 K HN 0.415 nan 8.250 nan 0.000 0.442 71 N N 2.413 121.078 118.700 -0.059 0.000 2.525 71 N HA 0.061 4.801 4.740 -0.000 0.000 0.271 71 N C -2.328 173.157 175.510 -0.041 0.000 1.194 71 N CA -1.081 51.933 53.050 -0.059 0.000 0.964 71 N CB 0.693 39.129 38.487 -0.086 0.000 1.126 71 N HN 0.009 nan 8.380 nan 0.000 0.452 72 P HA 0.069 nan 4.420 nan 0.000 0.219 72 P C -0.449 176.856 177.300 0.010 0.000 1.832 72 P CA -0.128 62.969 63.100 -0.005 0.000 1.014 72 P CB -0.007 31.690 31.700 -0.004 0.000 1.939 73 V N -1.116 118.808 119.914 0.017 0.000 3.126 73 V HA 0.572 4.692 4.120 -0.000 0.000 0.314 73 V C -0.106 176.059 176.094 0.118 0.000 1.138 73 V CA -1.314 61.011 62.300 0.041 0.000 1.034 73 V CB 1.955 33.776 31.823 -0.004 0.000 1.075 73 V HN 0.018 nan 8.190 nan 0.000 0.442 74 N N 1.693 120.488 118.700 0.158 0.000 2.430 74 N HA 0.276 5.016 4.740 -0.000 0.000 0.265 74 N C -1.492 174.207 175.510 0.315 0.000 1.100 74 N CA -0.088 53.145 53.050 0.304 0.000 0.961 74 N CB 1.017 39.640 38.487 0.226 0.000 1.075 74 N HN 0.852 nan 8.380 nan 0.000 0.478 75 Y N 3.654 124.080 120.300 0.209 0.000 2.402 75 Y HA 0.430 4.980 4.550 -0.000 0.000 0.332 75 Y C -0.442 175.531 175.900 0.121 0.000 0.960 75 Y CA -1.356 56.825 58.100 0.135 0.000 1.228 75 Y CB 0.200 38.727 38.460 0.112 0.000 1.120 75 Y HN 0.388 nan 8.280 nan 0.000 0.491 76 I N 7.905 128.637 120.570 0.270 0.000 2.312 76 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 76 I C -0.391 175.696 176.117 -0.051 0.000 1.031 76 I CA -0.185 61.149 61.300 0.057 0.000 1.293 76 I CB 0.722 38.766 38.000 0.074 0.000 1.403 76 I HN 0.427 nan 8.210 nan 0.000 0.484 77 I N 7.186 127.605 120.570 -0.252 0.000 2.433 77 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 77 I C 0.890 177.031 176.117 0.040 0.000 1.001 77 I CA -0.345 60.864 61.300 -0.152 0.000 1.119 77 I CB 2.065 39.871 38.000 -0.323 0.000 1.289 77 I HN 0.630 nan 8.210 nan 0.000 0.438 78 I N -0.141 120.492 120.570 0.106 0.000 4.124 78 I HA 0.222 4.392 4.170 -0.000 0.000 0.311 78 I C 0.923 177.121 176.117 0.136 0.000 1.259 78 I CA 0.227 61.600 61.300 0.122 0.000 1.315 78 I CB 0.627 38.680 38.000 0.089 0.000 1.223 78 I HN 0.293 nan 8.210 nan 0.000 0.441 79 S N 2.789 118.576 115.700 0.145 0.000 3.593 79 S HA 0.024 4.494 4.470 -0.000 0.000 0.224 79 S C 1.639 176.360 174.600 0.202 0.000 1.333 79 S CA 0.783 59.066 58.200 0.139 0.000 1.164 79 S CB -0.891 62.378 63.200 0.115 0.000 1.281 79 S HN 0.673 nan 8.310 nan 0.000 0.457 80 T N -0.737 113.946 114.554 0.214 0.000 2.946 80 T HA -0.166 4.184 4.350 -0.000 0.000 0.271 80 T C 2.061 176.946 174.700 0.308 0.000 1.104 80 T CA 1.277 63.542 62.100 0.275 0.000 1.114 80 T CB -0.571 68.336 68.868 0.066 0.000 0.867 80 T HN 0.562 nan 8.240 nan 0.000 0.513 81 S N 2.163 117.980 115.700 0.194 0.000 2.440 81 S HA -0.067 4.403 4.470 -0.000 0.000 0.240 81 S C 2.316 177.015 174.600 0.164 0.000 1.014 81 S CA 0.879 59.179 58.200 0.166 0.000 0.980 81 S CB -0.925 62.335 63.200 0.100 0.000 0.775 81 S HN 0.807 nan 8.310 nan 0.000 0.499 82 A N 0.492 123.403 122.820 0.152 0.000 2.067 82 A HA 0.208 4.528 4.320 -0.000 0.000 0.219 82 A C 1.612 179.236 177.584 0.066 0.000 1.158 82 A CA 0.821 52.849 52.037 -0.016 0.000 0.661 82 A CB -0.885 17.984 19.000 -0.220 0.000 0.801 82 A HN 0.568 nan 8.150 nan 0.000 0.452 83 F N -0.349 119.707 119.950 0.177 0.000 2.802 83 F HA 0.170 4.697 4.527 -0.000 0.000 0.300 83 F C 2.321 178.109 175.800 -0.020 0.000 1.168 83 F CA 0.371 58.494 58.000 0.205 0.000 1.433 83 F CB -0.089 39.039 39.000 0.214 0.000 1.115 83 F HN 0.251 nan 8.300 nan 0.000 0.582 84 A N -0.966 121.936 122.820 0.137 0.000 2.209 84 A HA -0.120 4.200 4.320 -0.000 0.000 0.212 84 A C 0.752 178.241 177.584 -0.159 0.000 1.158 84 A CA 0.678 52.677 52.037 -0.062 0.000 0.742 84 A CB -0.595 18.479 19.000 0.122 0.000 0.790 84 A HN 0.187 nan 8.150 nan 0.000 0.472 85 D N 0.320 120.678 120.400 -0.070 0.000 2.380 85 D HA 0.198 4.838 4.640 -0.000 0.000 0.230 85 D C 0.947 177.214 176.300 -0.056 0.000 1.154 85 D CA -0.211 53.763 54.000 -0.043 0.000 0.859 85 D CB 0.521 41.323 40.800 0.005 0.000 1.045 85 D HN 0.463 nan 8.370 nan 0.000 0.495 86 E N 2.059 122.199 120.200 -0.099 0.000 2.065 86 E HA -0.210 4.140 4.350 -0.000 0.000 0.201 86 E C 1.925 178.510 176.600 -0.025 0.000 1.016 86 E CA 1.299 57.644 56.400 -0.091 0.000 0.818 86 E CB -0.057 29.600 29.700 -0.071 0.000 0.749 86 E HN 0.364 nan 8.360 nan 0.000 0.453 87 V N 1.157 121.073 119.914 0.004 0.000 2.287 87 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 87 V C 2.126 178.252 176.094 0.054 0.000 1.053 87 V CA 1.993 64.309 62.300 0.027 0.000 1.027 87 V CB -0.615 31.227 31.823 0.032 0.000 0.646 87 V HN 0.224 nan 8.190 nan 0.000 0.447 88 F N 1.337 121.242 119.950 -0.074 0.000 2.186 88 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 88 F C 2.578 178.335 175.800 -0.071 0.000 1.090 88 F CA 1.974 59.914 58.000 -0.101 0.000 1.307 88 F CB -0.351 38.533 39.000 -0.193 0.000 1.019 88 F HN -0.036 nan 8.300 nan 0.000 0.489 89 R N 0.466 120.851 120.500 -0.191 0.000 2.081 89 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 89 R C 2.417 178.802 176.300 0.142 0.000 1.131 89 R CA 1.740 57.814 56.100 -0.043 0.000 0.960 89 R CB -0.644 29.742 30.300 0.144 0.000 0.856 89 R HN 0.341 nan 8.270 nan 0.000 0.436 90 E N 1.045 121.280 120.200 0.059 0.000 2.051 90 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 90 E C 1.992 178.629 176.600 0.061 0.000 0.991 90 E CA 1.506 57.956 56.400 0.084 0.000 0.799 90 E CB -0.185 29.535 29.700 0.034 0.000 0.748 90 E HN 0.344 nan 8.360 nan 0.000 0.449 91 R N -0.725 119.755 120.500 -0.034 0.000 2.083 91 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 91 R C 2.540 178.773 176.300 -0.112 0.000 1.137 91 R CA 1.738 57.797 56.100 -0.067 0.000 0.951 91 R CB -0.635 29.622 30.300 -0.071 0.000 0.851 91 R HN 0.204 nan 8.270 nan 0.000 0.434 92 F N 0.426 120.114 119.950 -0.436 0.000 2.025 92 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 92 F C 1.578 177.213 175.800 -0.275 0.000 1.132 92 F CA 1.836 59.550 58.000 -0.477 0.000 1.191 92 F CB -0.456 38.041 39.000 -0.839 0.000 0.963 92 F HN -0.013 nan 8.300 nan 0.000 0.481 93 F N 0.267 120.346 119.950 0.214 0.000 2.641 93 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 93 F C 2.365 178.158 175.800 -0.010 0.000 1.146 93 F CA 0.942 59.024 58.000 0.137 0.000 1.464 93 F CB -0.840 38.300 39.000 0.232 0.000 1.101 93 F HN -0.049 nan 8.300 nan 0.000 0.585 94 S N -0.064 115.679 115.700 0.072 0.000 2.336 94 S HA -0.142 4.328 4.470 -0.000 0.000 0.216 94 S C 1.854 176.421 174.600 -0.055 0.000 1.032 94 S CA 1.055 59.267 58.200 0.021 0.000 0.973 94 S CB -0.314 62.889 63.200 0.005 0.000 0.888 94 S HN 0.411 nan 8.310 nan 0.000 0.455 95 E N 0.959 121.075 120.200 -0.140 0.000 2.160 95 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 95 E C 1.890 178.367 176.600 -0.203 0.000 0.991 95 E CA 0.732 57.026 56.400 -0.177 0.000 0.810 95 E CB -0.221 29.336 29.700 -0.238 0.000 0.742 95 E HN 0.190 nan 8.360 nan 0.000 0.466 96 L N 1.349 122.409 121.223 -0.273 0.000 2.156 96 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 96 L C 1.745 178.579 176.870 -0.061 0.000 1.095 96 L CA 1.690 56.404 54.840 -0.211 0.000 0.770 96 L CB -0.067 41.837 42.059 -0.259 0.000 0.914 96 L HN -0.111 nan 8.230 nan 0.000 0.439 97 K N -0.529 119.862 120.400 -0.014 0.000 2.148 97 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 97 K C 1.573 178.168 176.600 -0.007 0.000 1.050 97 K CA 1.680 57.975 56.287 0.013 0.000 0.942 97 K CB -0.147 32.371 32.500 0.030 0.000 0.724 97 K HN 0.575 nan 8.250 nan 0.000 0.446 98 N N 0.152 118.836 118.700 -0.026 0.000 2.415 98 N HA -0.057 4.683 4.740 -0.000 0.000 0.176 98 N C 0.519 176.008 175.510 -0.034 0.000 1.042 98 N CA -0.263 52.771 53.050 -0.027 0.000 0.902 98 N CB 0.359 38.827 38.487 -0.032 0.000 0.986 98 N HN -0.069 nan 8.380 nan 0.000 0.447 99 S N 1.782 117.451 115.700 -0.051 0.000 2.572 99 S HA 0.103 4.573 4.470 -0.000 0.000 0.279 99 S C -1.515 173.069 174.600 -0.028 0.000 1.341 99 S CA -1.288 56.881 58.200 -0.052 0.000 1.043 99 S CB 0.803 63.952 63.200 -0.085 0.000 0.887 99 S HN 0.116 nan 8.310 nan 0.000 0.516 100 P HA 0.265 nan 4.420 nan 0.000 0.261 100 P C 0.157 177.460 177.300 0.005 0.000 1.268 100 P CA -0.008 63.088 63.100 -0.007 0.000 0.833 100 P CB 0.015 31.709 31.700 -0.010 0.000 1.231 101 A N 0.798 123.620 122.820 0.004 0.000 2.249 101 A HA 0.539 4.859 4.320 -0.000 0.000 0.281 101 A C 0.126 177.736 177.584 0.043 0.000 1.127 101 A CA -0.412 51.647 52.037 0.036 0.000 0.833 101 A CB 0.376 19.404 19.000 0.047 0.000 1.140 101 A HN 0.071 nan 8.150 nan 0.000 0.502 102 R N -0.588 119.961 120.500 0.082 0.000 2.538 102 R HA 0.541 4.881 4.340 -0.000 0.000 0.292 102 R C -2.008 174.293 176.300 0.002 0.000 1.008 102 R CA -0.392 55.710 56.100 0.003 0.000 0.896 102 R CB 1.832 32.144 30.300 0.019 0.000 1.187 102 R HN 0.522 nan 8.270 nan 0.000 0.440 103 V N 5.025 124.853 119.914 -0.143 0.000 2.472 103 V HA 0.531 4.650 4.120 -0.000 0.000 0.290 103 V C -0.695 175.108 176.094 -0.486 0.000 1.037 103 V CA -0.419 61.759 62.300 -0.203 0.000 0.908 103 V CB 1.334 33.056 31.823 -0.168 0.000 0.985 103 V HN 0.553 nan 8.190 nan 0.000 0.454 104 F N 3.820 123.588 119.950 -0.304 0.000 2.493 104 F HA 0.604 5.131 4.527 -0.000 0.000 0.329 104 F C -0.420 175.134 175.800 -0.410 0.000 1.126 104 F CA -0.549 57.321 58.000 -0.217 0.000 0.937 104 F CB 1.708 40.659 39.000 -0.081 0.000 1.146 104 F HN 0.299 nan 8.300 nan 0.000 0.442 105 F N 4.565 124.570 119.950 0.090 0.000 2.319 105 F HA 0.378 4.905 4.527 -0.000 0.000 0.356 105 F C -1.924 173.894 175.800 0.030 0.000 1.100 105 F CA -2.557 55.444 58.000 0.002 0.000 1.220 105 F CB 0.109 39.057 39.000 -0.087 0.000 1.506 105 F HN 0.194 nan 8.300 nan 0.000 0.512 106 P HA 0.059 nan 4.420 nan 0.000 0.269 106 P C 0.620 177.973 177.300 0.087 0.000 1.215 106 P CA 0.093 63.265 63.100 0.119 0.000 0.780 106 P CB 1.156 32.907 31.700 0.085 0.000 0.898 107 S N 0.767 116.494 115.700 0.045 0.000 2.440 107 S HA -0.025 4.445 4.470 -0.000 0.000 0.238 107 S C 1.472 176.065 174.600 -0.012 0.000 1.010 107 S CA 1.052 59.250 58.200 -0.003 0.000 0.972 107 S CB -0.944 62.233 63.200 -0.038 0.000 0.774 107 S HN 0.980 nan 8.310 nan 0.000 0.501 108 G N 1.446 110.255 108.800 0.014 0.000 2.591 108 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.298 108 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.298 108 G C 0.956 175.850 174.900 -0.010 0.000 1.195 108 G CA 0.385 45.491 45.100 0.010 0.000 0.989 108 G HN 0.906 nan 8.290 nan 0.000 0.551 109 A N 0.205 122.998 122.820 -0.045 0.000 2.167 109 A HA 0.550 4.870 4.320 -0.000 0.000 0.214 109 A C 1.455 178.973 177.584 -0.110 0.000 1.151 109 A CA 1.850 53.848 52.037 -0.064 0.000 0.735 109 A CB -0.642 18.302 19.000 -0.093 0.000 0.802 109 A HN 1.603 nan 8.150 nan 0.000 0.467 110 I N -5.496 114.995 120.570 -0.131 0.000 3.436 110 I HA 0.909 5.079 4.170 -0.000 0.000 0.296 110 I C 0.303 176.353 176.117 -0.112 0.000 1.143 110 I CA -0.949 60.278 61.300 -0.122 0.000 1.009 110 I CB 1.603 39.515 38.000 -0.146 0.000 1.301 110 I HN -0.001 nan 8.210 nan 0.000 0.503 111 G N -1.344 107.359 108.800 -0.162 0.000 2.708 111 G HA2 0.553 4.513 3.960 -0.000 0.000 0.289 111 G HA3 0.553 4.513 3.960 -0.000 0.000 0.289 111 G C 0.037 174.590 174.900 -0.579 0.000 1.416 111 G CA -0.582 44.360 45.100 -0.263 0.000 0.829 111 G HN 1.590 nan 8.290 nan 0.000 0.480 112 G N -1.327 107.022 108.800 -0.751 0.000 2.176 112 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.232 112 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.232 112 G C 1.178 175.730 174.900 -0.581 0.000 0.986 112 G CA 0.443 44.710 45.100 -1.389 0.000 0.643 112 G HN 0.820 nan 8.290 nan 0.000 0.522 113 L N 1.198 122.227 121.223 -0.324 0.000 2.465 113 L HA 0.068 4.408 4.340 -0.000 0.000 0.224 113 L C 2.650 179.452 176.870 -0.113 0.000 1.145 113 L CA 1.453 56.197 54.840 -0.160 0.000 0.834 113 L CB -0.416 41.577 42.059 -0.109 0.000 0.944 113 L HN 0.469 nan 8.230 nan 0.000 0.451 114 D N 0.098 120.421 120.400 -0.129 0.000 2.084 114 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 114 D C 2.119 178.378 176.300 -0.068 0.000 0.985 114 D CA 1.403 55.362 54.000 -0.069 0.000 0.826 114 D CB -0.826 39.944 40.800 -0.050 0.000 0.978 114 D HN 0.161 nan 8.370 nan 0.000 0.456 115 V N -0.138 119.718 119.914 -0.097 0.000 2.453 115 V HA -0.087 4.033 4.120 -0.000 0.000 0.247 115 V C 2.238 178.252 176.094 -0.134 0.000 1.048 115 V CA 1.102 63.324 62.300 -0.130 0.000 1.049 115 V CB -0.565 31.135 31.823 -0.206 0.000 0.672 115 V HN 0.189 nan 8.190 nan 0.000 0.457 116 L N 0.897 122.068 121.223 -0.088 0.000 2.191 116 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 116 L C 2.658 179.509 176.870 -0.032 0.000 1.103 116 L CA 2.519 57.334 54.840 -0.041 0.000 0.769 116 L CB -0.850 41.208 42.059 -0.002 0.000 0.908 116 L HN 0.535 nan 8.230 nan 0.000 0.438 117 S N -1.987 113.690 115.700 -0.037 0.000 2.395 117 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 117 S C 2.052 176.653 174.600 0.001 0.000 1.027 117 S CA 1.254 59.441 58.200 -0.021 0.000 0.965 117 S CB -0.225 62.965 63.200 -0.017 0.000 0.812 117 S HN 0.597 nan 8.310 nan 0.000 0.482 118 S N 1.729 117.429 115.700 -0.001 0.000 2.368 118 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 118 S C 1.447 176.091 174.600 0.073 0.000 1.029 118 S CA 1.510 59.723 58.200 0.023 0.000 0.988 118 S CB -0.443 62.757 63.200 -0.000 0.000 0.838 118 S HN 0.802 nan 8.310 nan 0.000 0.462 119 I N 0.788 121.400 120.570 0.069 0.000 3.891 119 I HA 0.282 4.452 4.170 -0.000 0.000 0.331 119 I C 1.385 177.637 176.117 0.225 0.000 1.406 119 I CA -0.509 60.908 61.300 0.194 0.000 1.139 119 I CB -0.545 37.522 38.000 0.111 0.000 1.056 119 I HN 0.082 nan 8.210 nan 0.000 0.399 120 K N 0.506 120.969 120.400 0.105 0.000 2.127 120 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 120 K C 0.892 177.496 176.600 0.008 0.000 1.047 120 K CA 2.086 58.398 56.287 0.042 0.000 0.927 120 K CB -0.603 31.890 32.500 -0.011 0.000 0.716 120 K HN 0.335 nan 8.250 nan 0.000 0.450 121 D N 0.194 120.563 120.400 -0.052 0.000 2.264 121 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 121 D C 1.353 177.452 176.300 -0.335 0.000 0.966 121 D CA 0.962 54.810 54.000 -0.253 0.000 0.864 121 D CB -0.081 40.451 40.800 -0.448 0.000 0.933 121 D HN 0.326 nan 8.370 nan 0.000 0.499 122 F N 0.436 120.394 119.950 0.013 0.000 2.776 122 F HA 0.075 4.602 4.527 -0.000 0.000 0.300 122 F C 0.968 176.788 175.800 0.033 0.000 1.116 122 F CA -0.207 57.808 58.000 0.025 0.000 1.375 122 F CB 0.086 39.108 39.000 0.038 0.000 1.109 122 F HN -0.337 nan 8.300 nan 0.000 0.585 123 V N 1.943 121.955 119.914 0.165 0.000 2.529 123 V HA -0.071 4.049 4.120 -0.000 0.000 0.292 123 V C 1.094 177.232 176.094 0.073 0.000 1.028 123 V CA 0.183 62.555 62.300 0.119 0.000 1.074 123 V CB 0.897 32.768 31.823 0.079 0.000 0.958 123 V HN 0.305 nan 8.190 nan 0.000 0.481 124 K N 3.229 123.673 120.400 0.073 0.000 2.128 124 K HA 0.104 4.424 4.320 -0.000 0.000 0.202 124 K C 0.351 176.970 176.600 0.033 0.000 1.050 124 K CA 1.041 57.356 56.287 0.047 0.000 0.966 124 K CB 0.137 32.664 32.500 0.045 0.000 0.759 124 K HN 0.964 nan 8.250 nan 0.000 0.454 125 N N -1.858 116.864 118.700 0.037 0.000 3.043 125 N HA 0.215 4.955 4.740 -0.000 0.000 0.243 125 N C -1.692 173.838 175.510 0.033 0.000 1.347 125 N CA -0.878 52.188 53.050 0.028 0.000 0.896 125 N CB 1.586 40.086 38.487 0.022 0.000 1.501 125 N HN -0.262 nan 8.380 nan 0.000 0.504 126 V N 0.504 120.434 119.914 0.026 0.000 2.531 126 V HA 0.581 4.701 4.120 -0.000 0.000 0.301 126 V C -0.495 175.619 176.094 0.033 0.000 1.034 126 V CA -0.586 61.734 62.300 0.033 0.000 0.865 126 V CB 1.488 33.325 31.823 0.023 0.000 0.995 126 V HN 0.643 nan 8.190 nan 0.000 0.424 127 R N 3.702 124.226 120.500 0.039 0.000 2.343 127 R HA 0.657 4.997 4.340 -0.000 0.000 0.320 127 R C -1.073 175.261 176.300 0.056 0.000 0.956 127 R CA -0.651 55.474 56.100 0.042 0.000 0.836 127 R CB 2.060 32.378 30.300 0.030 0.000 1.151 127 R HN 0.636 nan 8.270 nan 0.000 0.450 128 I N 1.775 122.386 120.570 0.067 0.000 2.382 128 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 128 I C -0.712 175.458 176.117 0.089 0.000 1.002 128 I CA -0.289 61.062 61.300 0.085 0.000 1.135 128 I CB 1.412 39.461 38.000 0.082 0.000 1.288 128 I HN 0.581 nan 8.210 nan 0.000 0.448 129 E N 5.225 125.473 120.200 0.080 0.000 2.171 129 E HA 0.525 4.875 4.350 -0.000 0.000 0.271 129 E C -1.283 175.334 176.600 0.029 0.000 0.916 129 E CA -0.549 55.882 56.400 0.052 0.000 0.774 129 E CB 1.292 31.010 29.700 0.029 0.000 1.128 129 E HN 0.633 nan 8.360 nan 0.000 0.403 130 T N 5.264 119.806 114.554 -0.020 0.000 2.786 130 T HA 0.438 4.788 4.350 -0.000 0.000 0.283 130 T C -0.147 174.464 174.700 -0.148 0.000 0.992 130 T CA -0.464 61.551 62.100 -0.141 0.000 0.954 130 T CB 0.375 69.156 68.868 -0.144 0.000 0.934 130 T HN 0.376 nan 8.240 nan 0.000 0.440 131 I N 3.813 124.271 120.570 -0.186 0.000 2.371 131 I HA 0.375 4.545 4.170 -0.000 0.000 0.282 131 I C 0.302 176.316 176.117 -0.172 0.000 1.031 131 I CA -0.679 60.534 61.300 -0.145 0.000 1.180 131 I CB 0.888 38.814 38.000 -0.123 0.000 1.336 131 I HN 0.288 nan 8.210 nan 0.000 0.467 132 K N 6.487 126.805 120.400 -0.136 0.000 2.123 132 K HA 0.572 4.892 4.320 -0.000 0.000 0.248 132 K C -2.597 173.953 176.600 -0.082 0.000 0.969 132 K CA -1.782 54.435 56.287 -0.117 0.000 0.882 132 K CB 1.304 33.743 32.500 -0.102 0.000 1.080 132 K HN 0.138 nan 8.250 nan 0.000 0.441 133 P HA 0.125 nan 4.420 nan 0.000 0.279 133 P C -2.224 175.065 177.300 -0.019 0.000 1.239 133 P CA -1.428 61.647 63.100 -0.041 0.000 0.789 133 P CB 0.604 32.289 31.700 -0.025 0.000 0.933 134 P HA -0.236 nan 4.420 nan 0.000 0.216 134 P C 1.502 178.809 177.300 0.012 0.000 1.153 134 P CA 1.734 64.837 63.100 0.005 0.000 0.858 134 P CB 0.021 31.724 31.700 0.006 0.000 0.789 135 K N 0.311 120.717 120.400 0.009 0.000 2.044 135 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 135 K C 1.908 178.519 176.600 0.018 0.000 1.049 135 K CA 2.190 58.486 56.287 0.014 0.000 0.927 135 K CB -0.556 31.951 32.500 0.013 0.000 0.713 135 K HN 0.163 nan 8.250 nan 0.000 0.443 136 S N -0.197 115.512 115.700 0.014 0.000 2.595 136 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 136 S C 0.974 175.593 174.600 0.031 0.000 0.974 136 S CA 0.556 58.767 58.200 0.019 0.000 0.942 136 S CB 0.027 63.232 63.200 0.008 0.000 0.766 136 S HN 0.266 nan 8.310 nan 0.000 0.536 137 L N 0.296 121.541 121.223 0.036 0.000 3.298 137 L HA 0.493 4.833 4.340 -0.000 0.000 0.296 137 L C 1.255 178.155 176.870 0.051 0.000 1.237 137 L CA 0.487 55.363 54.840 0.059 0.000 1.038 137 L CB 0.111 42.213 42.059 0.071 0.000 1.423 137 L HN 0.333 nan 8.230 nan 0.000 0.605 138 G N 0.989 109.811 108.800 0.036 0.000 2.323 138 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.292 138 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.292 138 G C -0.143 174.775 174.900 0.029 0.000 1.040 138 G CA 0.565 45.684 45.100 0.030 0.000 0.942 138 G HN 0.263 nan 8.290 nan 0.000 0.506 139 L N -0.577 120.663 121.223 0.028 0.000 2.354 139 L HA 0.700 5.040 4.340 -0.000 0.000 0.264 139 L C -0.382 176.500 176.870 0.019 0.000 1.008 139 L CA -1.066 53.790 54.840 0.026 0.000 0.819 139 L CB 2.320 44.399 42.059 0.032 0.000 1.339 139 L HN 0.356 nan 8.230 nan 0.000 0.420 140 D N 2.118 122.528 120.400 0.017 0.000 2.549 140 D HA 0.673 5.313 4.640 -0.000 0.000 0.251 140 D C -1.264 175.044 176.300 0.012 0.000 1.153 140 D CA -0.328 53.679 54.000 0.013 0.000 0.861 140 D CB 1.289 42.096 40.800 0.012 0.000 1.207 140 D HN 0.340 nan 8.370 nan 0.000 0.543 141 L N 2.239 123.468 121.223 0.010 0.000 2.327 141 L HA 0.527 4.867 4.340 -0.000 0.000 0.258 141 L C 0.714 177.587 176.870 0.006 0.000 1.024 141 L CA -1.127 53.718 54.840 0.009 0.000 0.825 141 L CB 2.179 44.243 42.059 0.009 0.000 1.386 141 L HN 0.301 nan 8.230 nan 0.000 0.417 142 K N 0.360 120.763 120.400 0.005 0.000 2.355 142 K HA 0.413 4.733 4.320 -0.000 0.000 0.198 142 K C 0.221 176.822 176.600 0.001 0.000 1.039 142 K CA 0.101 56.389 56.287 0.003 0.000 1.075 142 K CB 1.569 34.071 32.500 0.003 0.000 0.870 142 K HN 0.802 nan 8.250 nan 0.000 0.540 143 G N 0.534 109.335 108.800 0.001 0.000 2.660 143 G HA2 0.329 4.289 3.960 -0.000 0.000 0.290 143 G HA3 0.329 4.289 3.960 -0.000 0.000 0.290 143 G C -1.376 173.523 174.900 -0.001 0.000 1.432 143 G CA -0.835 44.264 45.100 -0.001 0.000 0.807 143 G HN -0.121 nan 8.290 nan 0.000 0.485 144 K N 0.128 120.525 120.400 -0.004 0.000 2.414 144 K HA 0.469 4.788 4.320 -0.000 0.000 0.272 144 K C -0.519 176.082 176.600 0.002 0.000 0.993 144 K CA 0.472 56.756 56.287 -0.005 0.000 0.964 144 K CB 0.597 33.091 32.500 -0.009 0.000 0.925 144 K HN 0.350 nan 8.250 nan 0.000 0.487 145 T N 0.863 115.421 114.554 0.007 0.000 3.032 145 T HA 0.172 4.522 4.350 -0.000 0.000 0.312 145 T C -0.752 173.963 174.700 0.026 0.000 1.078 145 T CA -0.790 61.320 62.100 0.016 0.000 1.028 145 T CB 1.551 70.432 68.868 0.022 0.000 1.091 145 T HN 0.180 nan 8.240 nan 0.000 0.457 146 V N 4.005 123.936 119.914 0.028 0.000 2.455 146 V HA 0.142 4.262 4.120 -0.000 0.000 0.273 146 V C 1.518 177.657 176.094 0.075 0.000 1.045 146 V CA 0.014 62.340 62.300 0.042 0.000 0.976 146 V CB 1.083 32.919 31.823 0.021 0.000 0.993 146 V HN 0.882 nan 8.190 nan 0.000 0.475 147 V N 2.562 122.554 119.914 0.130 0.000 3.590 147 V HA 0.465 4.585 4.120 -0.000 0.000 0.265 147 V C 0.085 176.382 176.094 0.339 0.000 1.239 147 V CA 0.358 62.780 62.300 0.204 0.000 1.117 147 V CB -0.231 31.735 31.823 0.238 0.000 0.818 147 V HN 0.614 nan 8.190 nan 0.000 0.451 148 F N 0.095 120.128 119.950 0.138 0.000 2.690 148 F HA 0.681 5.208 4.527 -0.000 0.000 0.311 148 F C -1.409 174.456 175.800 0.108 0.000 1.111 148 F CA -0.769 57.331 58.000 0.167 0.000 1.003 148 F CB 1.409 40.626 39.000 0.362 0.000 1.283 148 F HN 0.094 nan 8.300 nan 0.000 0.442 149 E N 3.887 123.359 120.200 -1.214 0.000 2.343 149 E HA 0.615 4.965 4.350 -0.000 0.000 0.286 149 E C -0.850 175.220 176.600 -0.883 0.000 0.915 149 E CA -0.290 55.652 56.400 -0.764 0.000 0.784 149 E CB 1.891 31.418 29.700 -0.288 0.000 1.251 149 E HN 1.246 nan 8.360 nan 0.000 0.407 150 G N 1.684 110.236 108.800 -0.414 0.000 2.399 150 G HA2 0.178 4.138 3.960 -0.000 0.000 0.256 150 G HA3 0.178 4.138 3.960 -0.000 0.000 0.256 150 G C -0.679 174.330 174.900 0.183 0.000 1.236 150 G CA -0.159 44.879 45.100 -0.103 0.000 0.914 150 G HN 0.694 nan 8.290 nan 0.000 0.482 151 S N -0.877 114.956 115.700 0.223 0.000 2.624 151 S HA 0.451 4.921 4.470 -0.000 0.000 0.263 151 S C 1.484 176.259 174.600 0.293 0.000 1.287 151 S CA 0.350 58.687 58.200 0.228 0.000 0.990 151 S CB 1.373 64.681 63.200 0.181 0.000 0.950 151 S HN 1.217 nan 8.310 nan 0.000 0.561 152 V N 1.077 121.145 119.914 0.257 0.000 2.427 152 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 152 V C 2.752 178.977 176.094 0.217 0.000 1.051 152 V CA 2.156 64.605 62.300 0.249 0.000 1.048 152 V CB -1.370 30.645 31.823 0.321 0.000 0.666 152 V HN 1.033 nan 8.190 nan 0.000 0.456 153 E N 0.615 120.937 120.200 0.204 0.000 2.058 153 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 153 E C 2.153 178.820 176.600 0.111 0.000 0.997 153 E CA 1.913 58.386 56.400 0.121 0.000 0.801 153 E CB -0.080 29.666 29.700 0.077 0.000 0.746 153 E HN 0.754 nan 8.360 nan 0.000 0.450 154 E N 0.142 120.442 120.200 0.167 0.000 2.107 154 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 154 E C 2.125 178.787 176.600 0.104 0.000 0.982 154 E CA 0.709 57.222 56.400 0.189 0.000 0.809 154 E CB -0.150 29.742 29.700 0.320 0.000 0.756 154 E HN 0.356 nan 8.360 nan 0.000 0.459 155 A N 1.294 124.140 122.820 0.044 0.000 1.940 155 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 155 A C 2.305 179.826 177.584 -0.104 0.000 1.176 155 A CA 1.811 53.624 52.037 -0.373 0.000 0.631 155 A CB -0.565 18.290 19.000 -0.243 0.000 0.814 155 A HN 0.215 nan 8.150 nan 0.000 0.446 156 S N -0.800 114.900 115.700 0.000 0.000 2.387 156 S HA -0.119 4.351 4.470 -0.000 0.000 0.226 156 S C 2.020 176.614 174.600 -0.009 0.000 1.026 156 S CA 1.324 59.539 58.200 0.027 0.000 0.972 156 S CB -0.248 62.983 63.200 0.050 0.000 0.814 156 S HN 0.491 nan 8.310 nan 0.000 0.477 157 K N 0.516 120.901 120.400 -0.024 0.000 2.147 157 K HA 0.017 4.337 4.320 -0.000 0.000 0.205 157 K C 1.661 178.197 176.600 -0.108 0.000 1.049 157 K CA 0.880 57.141 56.287 -0.044 0.000 0.936 157 K CB -0.371 32.119 32.500 -0.016 0.000 0.722 157 K HN 0.359 nan 8.250 nan 0.000 0.446 158 L N -1.256 119.847 121.223 -0.201 0.000 2.463 158 L HA 0.114 4.454 4.340 -0.000 0.000 0.219 158 L C 0.325 176.814 176.870 -0.634 0.000 1.088 158 L CA 0.710 55.297 54.840 -0.422 0.000 0.849 158 L CB 0.158 41.889 42.059 -0.546 0.000 1.012 158 L HN -0.088 nan 8.230 nan 0.000 0.468 159 F N -0.377 119.487 119.950 -0.143 0.000 2.449 159 F HA 0.388 4.915 4.527 -0.000 0.000 0.329 159 F C -1.729 174.028 175.800 -0.073 0.000 1.245 159 F CA -2.193 55.739 58.000 -0.114 0.000 1.193 159 F CB 0.469 39.370 39.000 -0.164 0.000 1.425 159 F HN -0.120 nan 8.300 nan 0.000 0.544 160 P HA -0.109 nan 4.420 nan 0.000 0.236 160 P C 0.913 178.252 177.300 0.065 0.000 1.172 160 P CA 0.938 64.065 63.100 0.045 0.000 0.759 160 P CB 0.037 31.743 31.700 0.010 0.000 0.843 161 R N -1.489 119.073 120.500 0.104 0.000 1.967 161 R HA 0.083 4.423 4.340 -0.000 0.000 0.184 161 R C 1.657 177.996 176.300 0.064 0.000 1.350 161 R CA 0.119 56.268 56.100 0.082 0.000 1.232 161 R CB -1.263 29.093 30.300 0.094 0.000 0.813 161 R HN -0.052 nan 8.270 nan 0.000 0.512 162 N N 0.261 118.991 118.700 0.049 0.000 2.199 162 N HA -0.033 4.707 4.740 -0.000 0.000 0.254 162 N C 0.531 176.064 175.510 0.039 0.000 1.299 162 N CA 0.895 53.967 53.050 0.036 0.000 0.940 162 N CB -0.017 38.485 38.487 0.024 0.000 1.051 162 N HN 0.396 nan 8.380 nan 0.000 0.426 163 I N -0.258 120.326 120.570 0.023 0.000 5.666 163 I HA -0.278 3.892 4.170 -0.000 0.000 0.126 163 I C 0.515 176.665 176.117 0.055 0.000 1.815 163 I CA 0.380 61.703 61.300 0.037 0.000 2.038 163 I CB -2.033 35.998 38.000 0.052 0.000 3.374 163 I HN 0.475 nan 8.210 nan 0.000 0.169 164 N N -0.731 117.991 118.700 0.037 0.000 2.387 164 N HA 0.154 4.894 4.740 -0.000 0.000 0.176 164 N C 1.712 177.221 175.510 -0.002 0.000 1.022 164 N CA 1.017 54.091 53.050 0.040 0.000 0.883 164 N CB 0.135 38.647 38.487 0.042 0.000 1.019 164 N HN 0.270 nan 8.380 nan 0.000 0.435 165 V N 1.269 121.159 119.914 -0.040 0.000 2.255 165 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 165 V C 2.316 178.368 176.094 -0.070 0.000 1.051 165 V CA 2.055 64.303 62.300 -0.087 0.000 1.018 165 V CB -1.041 30.680 31.823 -0.168 0.000 0.641 165 V HN 0.347 nan 8.190 nan 0.000 0.445 166 A N -0.518 122.281 122.820 -0.034 0.000 1.972 166 A HA -0.209 4.110 4.320 -0.000 0.000 0.219 166 A C 2.473 180.002 177.584 -0.092 0.000 1.169 166 A CA 2.257 54.273 52.037 -0.036 0.000 0.635 166 A CB -0.650 18.365 19.000 0.025 0.000 0.810 166 A HN 0.511 nan 8.150 nan 0.000 0.446 167 S N -0.583 115.102 115.700 -0.025 0.000 2.355 167 S HA -0.118 4.352 4.470 -0.000 0.000 0.222 167 S C 2.077 176.560 174.600 -0.195 0.000 1.031 167 S CA 1.743 59.947 58.200 0.006 0.000 0.993 167 S CB -0.525 62.786 63.200 0.185 0.000 0.859 167 S HN 0.697 nan 8.310 nan 0.000 0.453 168 T N 2.666 117.108 114.554 -0.186 0.000 2.720 168 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 168 T C 1.716 176.229 174.700 -0.312 0.000 1.037 168 T CA 1.085 63.009 62.100 -0.294 0.000 1.144 168 T CB -0.409 68.353 68.868 -0.177 0.000 0.864 168 T HN 0.291 nan 8.240 nan 0.000 0.444 169 I N 1.031 121.452 120.570 -0.248 0.000 2.179 169 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 169 I C 2.910 178.803 176.117 -0.375 0.000 1.088 169 I CA 1.352 62.512 61.300 -0.234 0.000 1.357 169 I CB -0.745 37.168 38.000 -0.146 0.000 1.051 169 I HN 0.323 nan 8.210 nan 0.000 0.409 170 G N 0.809 109.245 108.800 -0.606 0.000 2.440 170 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 170 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 170 G C 1.732 176.013 174.900 -1.030 0.000 1.154 170 G CA 0.444 44.853 45.100 -1.151 0.000 0.767 170 G HN 0.282 nan 8.290 nan 0.000 0.552 171 L N -0.055 120.733 121.223 -0.724 0.000 2.191 171 L HA -0.001 4.339 4.340 -0.000 0.000 0.212 171 L C 2.706 179.386 176.870 -0.316 0.000 1.103 171 L CA 0.571 55.188 54.840 -0.373 0.000 0.769 171 L CB -0.145 41.604 42.059 -0.517 0.000 0.908 171 L HN 0.281 nan 8.230 nan 0.000 0.438 172 I N -1.257 119.130 120.570 -0.305 0.000 2.385 172 I HA -0.156 4.014 4.170 -0.000 0.000 0.244 172 I C 2.162 178.185 176.117 -0.156 0.000 1.089 172 I CA 1.085 62.266 61.300 -0.199 0.000 1.410 172 I CB -0.059 37.846 38.000 -0.159 0.000 1.117 172 I HN 0.117 nan 8.210 nan 0.000 0.429 173 V N -1.588 118.226 119.914 -0.166 0.000 3.471 173 V HA 0.542 4.662 4.120 -0.000 0.000 0.258 173 V C 0.772 176.803 176.094 -0.105 0.000 1.192 173 V CA 0.371 62.604 62.300 -0.112 0.000 1.116 173 V CB -0.444 31.332 31.823 -0.079 0.000 0.792 173 V HN 0.475 nan 8.190 nan 0.000 0.459 174 G N -0.515 108.193 108.800 -0.154 0.000 2.885 174 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.685 174 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.685 174 G C -0.568 174.282 174.900 -0.083 0.000 1.216 174 G CA -0.213 44.858 45.100 -0.048 0.000 0.790 174 G HN 0.092 nan 8.290 nan 0.000 0.631 175 F N 0.992 120.931 119.950 -0.018 0.000 2.171 175 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 175 F C 2.853 178.662 175.800 0.016 0.000 1.090 175 F CA 1.793 59.797 58.000 0.007 0.000 1.293 175 F CB 0.042 39.056 39.000 0.022 0.000 1.013 175 F HN 0.732 nan 8.300 nan 0.000 0.486 176 E N 1.478 121.785 120.200 0.177 0.000 2.209 176 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 176 E C 1.252 177.889 176.600 0.062 0.000 0.993 176 E CA 1.410 57.874 56.400 0.106 0.000 0.819 176 E CB -0.670 29.075 29.700 0.075 0.000 0.745 176 E HN 0.418 nan 8.360 nan 0.000 0.477 177 K N 0.788 121.207 120.400 0.032 0.000 2.444 177 K HA 0.167 4.487 4.320 -0.000 0.000 0.193 177 K C -0.027 176.575 176.600 0.004 0.000 1.024 177 K CA 0.033 56.327 56.287 0.011 0.000 1.077 177 K CB 0.895 33.391 32.500 -0.006 0.000 0.833 177 K HN -0.029 nan 8.250 nan 0.000 0.517 178 V N 1.764 121.681 119.914 0.006 0.000 2.459 178 V HA 0.258 4.378 4.120 -0.000 0.000 0.295 178 V C -0.365 175.761 176.094 0.053 0.000 1.029 178 V CA -0.991 61.314 62.300 0.007 0.000 0.874 178 V CB 1.557 33.354 31.823 -0.043 0.000 0.985 178 V HN 0.023 nan 8.190 nan 0.000 0.438 179 K N 3.462 123.895 120.400 0.056 0.000 2.292 179 K HA 0.749 5.069 4.320 -0.000 0.000 0.257 179 K C -1.547 175.113 176.600 0.100 0.000 0.940 179 K CA -0.501 55.831 56.287 0.075 0.000 0.811 179 K CB 2.053 34.581 32.500 0.047 0.000 1.120 179 K HN 0.503 nan 8.250 nan 0.000 0.428 180 V N 3.094 123.106 119.914 0.164 0.000 2.513 180 V HA 0.428 4.548 4.120 -0.000 0.000 0.299 180 V C -0.579 175.664 176.094 0.248 0.000 1.035 180 V CA -0.573 61.856 62.300 0.215 0.000 0.889 180 V CB 1.874 33.873 31.823 0.295 0.000 0.988 180 V HN 0.876 nan 8.190 nan 0.000 0.440 181 T N 5.926 120.588 114.554 0.180 0.000 2.879 181 T HA 0.562 4.912 4.350 -0.000 0.000 0.290 181 T C -0.720 174.059 174.700 0.131 0.000 0.993 181 T CA -0.295 61.898 62.100 0.154 0.000 0.975 181 T CB 1.048 69.956 68.868 0.067 0.000 0.981 181 T HN 0.296 nan 8.240 nan 0.000 0.439 182 I N 4.065 124.739 120.570 0.173 0.000 2.354 182 I HA 0.446 4.616 4.170 -0.000 0.000 0.286 182 I C -0.141 176.000 176.117 0.040 0.000 1.007 182 I CA -0.914 60.405 61.300 0.032 0.000 1.167 182 I CB 0.918 38.863 38.000 -0.092 0.000 1.320 182 I HN 0.312 nan 8.210 nan 0.000 0.458 183 V N 5.212 125.120 119.914 -0.010 0.000 2.513 183 V HA 0.720 4.840 4.120 -0.000 0.000 0.299 183 V C 0.392 176.470 176.094 -0.026 0.000 1.035 183 V CA -0.767 61.530 62.300 -0.005 0.000 0.889 183 V CB 1.930 33.745 31.823 -0.014 0.000 0.988 183 V HN 0.832 nan 8.190 nan 0.000 0.440 184 A N 2.940 125.756 122.820 -0.006 0.000 2.256 184 A HA 0.645 4.965 4.320 -0.000 0.000 0.317 184 A C -0.635 176.939 177.584 -0.016 0.000 1.318 184 A CA -0.322 51.708 52.037 -0.011 0.000 0.894 184 A CB 0.405 19.413 19.000 0.014 0.000 1.165 184 A HN 0.743 nan 8.150 nan 0.000 0.525 185 D N 4.328 124.709 120.400 -0.033 0.000 2.471 185 D HA 0.356 4.996 4.640 -0.000 0.000 0.245 185 D C -1.709 174.574 176.300 -0.030 0.000 1.116 185 D CA -1.813 52.168 54.000 -0.032 0.000 0.853 185 D CB 2.082 42.853 40.800 -0.047 0.000 1.123 185 D HN 0.240 nan 8.370 nan 0.000 0.540 186 P HA -0.041 nan 4.420 nan 0.000 0.225 186 P C 0.393 177.686 177.300 -0.013 0.000 1.148 186 P CA 0.364 63.458 63.100 -0.011 0.000 0.779 186 P CB 0.402 32.100 31.700 -0.004 0.000 0.780 190 H N -0.451 118.611 119.070 -0.013 0.000 2.908 190 H HA 0.593 5.149 4.556 -0.000 0.000 0.350 190 H C -0.317 174.990 175.328 -0.035 0.000 1.217 190 H CA -0.657 55.381 56.048 -0.016 0.000 1.168 190 H CB 0.051 29.809 29.762 -0.007 0.000 1.891 190 H HN -0.182 nan 8.280 nan 0.000 0.566 191 N N 0.082 118.757 118.700 -0.042 0.000 2.525 191 N HA 0.336 5.076 4.740 -0.000 0.000 0.271 191 N C -0.108 175.305 175.510 -0.162 0.000 1.194 191 N CA -0.021 52.945 53.050 -0.139 0.000 0.964 191 N CB 0.990 39.420 38.487 -0.095 0.000 1.126 191 N HN 0.436 nan 8.380 nan 0.000 0.452 192 I N 0.813 121.216 120.570 -0.278 0.000 2.802 192 I HA 0.227 4.397 4.170 -0.000 0.000 0.298 192 I C -0.769 175.134 176.117 -0.357 0.000 1.176 192 I CA -0.700 60.475 61.300 -0.208 0.000 1.025 192 I CB 2.298 40.211 38.000 -0.145 0.000 1.243 192 I HN 0.264 nan 8.210 nan 0.000 0.424 193 H N 5.943 125.026 119.070 0.021 0.000 2.547 193 H HA 0.593 5.149 4.556 -0.000 0.000 0.342 193 H C -1.034 174.323 175.328 0.049 0.000 1.048 193 H CA -0.469 55.596 56.048 0.027 0.000 1.204 193 H CB 2.695 32.477 29.762 0.033 0.000 1.493 193 H HN 0.346 nan 8.280 nan 0.000 0.511 194 I N 3.436 124.096 120.570 0.150 0.000 2.418 194 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 194 I C -0.322 175.871 176.117 0.127 0.000 1.008 194 I CA -0.864 60.508 61.300 0.119 0.000 1.104 194 I CB 2.132 40.168 38.000 0.060 0.000 1.264 194 I HN 0.138 nan 8.210 nan 0.000 0.438 195 V N 7.021 127.030 119.914 0.159 0.000 2.334 195 V HA 0.423 4.543 4.120 -0.000 0.000 0.281 195 V C 0.054 176.203 176.094 0.091 0.000 1.016 195 V CA -0.616 61.781 62.300 0.162 0.000 0.832 195 V CB 1.251 33.239 31.823 0.275 0.000 0.999 195 V HN 0.650 nan 8.190 nan 0.000 0.439 196 R N 5.504 126.034 120.500 0.049 0.000 2.295 196 R HA 0.679 5.019 4.340 -0.000 0.000 0.324 196 R C -1.064 175.250 176.300 0.024 0.000 0.968 196 R CA -0.473 55.626 56.100 -0.002 0.000 0.837 196 R CB 1.816 32.111 30.300 -0.008 0.000 1.133 196 R HN 0.581 nan 8.270 nan 0.000 0.450 197 I N 1.347 121.931 120.570 0.023 0.000 2.389 197 I HA 0.185 4.355 4.170 -0.000 0.000 0.288 197 I C -0.013 176.146 176.117 0.070 0.000 0.999 197 I CA -0.452 60.907 61.300 0.098 0.000 1.129 197 I CB 2.093 40.228 38.000 0.224 0.000 1.288 197 I HN 0.443 nan 8.210 nan 0.000 0.444 198 S N 4.973 120.707 115.700 0.057 0.000 2.451 198 S HA 0.804 5.274 4.470 -0.000 0.000 0.301 198 S C -0.440 174.205 174.600 0.075 0.000 1.116 198 S CA -0.299 57.916 58.200 0.025 0.000 1.093 198 S CB 0.902 64.106 63.200 0.007 0.000 1.017 198 S HN 0.768 nan 8.310 nan 0.000 0.482 199 S N 3.176 118.922 115.700 0.076 0.000 2.656 199 S HA 0.715 5.184 4.470 -0.000 0.000 0.273 199 S C 0.638 175.294 174.600 0.093 0.000 1.168 199 S CA -0.238 58.041 58.200 0.131 0.000 0.817 199 S CB 0.723 64.061 63.200 0.231 0.000 1.146 199 S HN 1.113 nan 8.310 nan 0.000 0.475 200 A N 0.268 123.173 122.820 0.141 0.000 2.119 200 A HA 0.200 4.520 4.320 -0.000 0.000 0.217 200 A C 1.589 179.167 177.584 -0.011 0.000 1.153 200 A CA 0.794 52.885 52.037 0.090 0.000 0.692 200 A CB -0.755 18.365 19.000 0.200 0.000 0.799 200 A HN 0.724 nan 8.150 nan 0.000 0.458 201 I N -1.542 119.013 120.570 -0.025 0.000 2.852 201 I HA 0.216 4.386 4.170 -0.000 0.000 0.264 201 I C 1.268 177.379 176.117 -0.009 0.000 1.179 201 I CA 1.357 62.612 61.300 -0.075 0.000 1.480 201 I CB -1.296 36.649 38.000 -0.092 0.000 1.111 201 I HN 0.347 nan 8.210 nan 0.000 0.441 202 G N 0.586 109.367 108.800 -0.033 0.000 2.324 202 G HA2 0.156 4.116 3.960 -0.000 0.000 0.293 202 G HA3 0.156 4.116 3.960 -0.000 0.000 0.293 202 G C -1.481 173.089 174.900 -0.551 0.000 1.297 202 G CA -0.853 44.085 45.100 -0.271 0.000 0.853 202 G HN 0.195 nan 8.290 nan 0.000 0.535 203 N N -0.663 117.560 118.700 -0.795 0.000 2.284 203 N HA 0.701 5.441 4.740 -0.000 0.000 0.300 203 N C -1.695 173.187 175.510 -1.046 0.000 1.047 203 N CA -0.584 52.047 53.050 -0.698 0.000 0.821 203 N CB 2.020 40.310 38.487 -0.329 0.000 1.337 203 N HN 0.477 nan 8.380 nan 0.000 0.482 204 Y N -0.140 120.042 120.300 -0.197 0.000 2.462 204 Y HA 0.447 4.997 4.550 -0.000 0.000 0.346 204 Y C -0.239 175.344 175.900 -0.530 0.000 0.976 204 Y CA -0.834 57.023 58.100 -0.405 0.000 1.044 204 Y CB 1.810 39.982 38.460 -0.481 0.000 1.230 204 Y HN 0.266 nan 8.280 nan 0.000 0.455 205 E N 2.477 122.365 120.200 -0.520 0.000 2.246 205 E HA 0.433 4.783 4.350 -0.000 0.000 0.266 205 E C -1.994 174.331 176.600 -0.458 0.000 0.880 205 E CA -0.691 55.482 56.400 -0.378 0.000 0.762 205 E CB 1.517 31.111 29.700 -0.176 0.000 1.180 205 E HN 0.470 nan 8.360 nan 0.000 0.416 206 F N 2.401 122.393 119.950 0.070 0.000 2.499 206 F HA 0.382 4.909 4.527 -0.000 0.000 0.333 206 F C 0.352 176.186 175.800 0.056 0.000 1.138 206 F CA -0.782 57.253 58.000 0.059 0.000 0.945 206 F CB 1.471 40.502 39.000 0.051 0.000 1.181 206 F HN 0.063 nan 8.300 nan 0.000 0.435 207 K N 4.420 124.952 120.400 0.221 0.000 2.235 207 K HA 0.638 4.958 4.320 -0.000 0.000 0.266 207 K C -1.270 175.421 176.600 0.151 0.000 0.980 207 K CA -0.537 55.842 56.287 0.152 0.000 0.849 207 K CB 0.996 33.555 32.500 0.099 0.000 1.098 207 K HN 0.468 nan 8.250 nan 0.000 0.445 208 I N 3.956 124.621 120.570 0.158 0.000 2.410 208 I HA 0.236 4.406 4.170 -0.000 0.000 0.286 208 I C -0.536 175.675 176.117 0.157 0.000 1.009 208 I CA -0.428 60.964 61.300 0.153 0.000 1.111 208 I CB 1.535 39.639 38.000 0.173 0.000 1.262 208 I HN 0.676 nan 8.210 nan 0.000 0.443 209 E N 5.328 125.610 120.200 0.137 0.000 2.546 209 E HA 0.283 4.633 4.350 -0.000 0.000 0.227 209 E C -0.477 176.206 176.600 0.138 0.000 1.009 209 E CA -0.311 56.195 56.400 0.176 0.000 0.813 209 E CB 0.819 30.639 29.700 0.200 0.000 1.269 209 E HN 0.526 nan 8.360 nan 0.000 0.432 210 N N 2.460 121.249 118.700 0.148 0.000 2.497 210 N HA 0.157 4.897 4.740 -0.000 0.000 0.268 210 N C 0.086 175.642 175.510 0.076 0.000 1.171 210 N CA -0.089 53.021 53.050 0.099 0.000 0.948 210 N CB 1.122 39.678 38.487 0.116 0.000 1.069 210 N HN 0.249 nan 8.380 nan 0.000 0.460 223 T N 0.024 114.631 114.554 0.089 0.000 2.788 223 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 223 T C 1.756 176.482 174.700 0.043 0.000 1.044 223 T CA 2.011 64.146 62.100 0.059 0.000 1.139 223 T CB -0.319 68.576 68.868 0.045 0.000 0.867 223 T HN 0.198 nan 8.240 nan 0.000 0.454 224 V N 0.350 120.273 119.914 0.016 0.000 2.233 224 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 224 V C 2.093 178.095 176.094 -0.154 0.000 1.050 224 V CA 1.684 63.922 62.300 -0.104 0.000 1.010 224 V CB -0.915 30.773 31.823 -0.225 0.000 0.637 224 V HN 0.483 nan 8.190 nan 0.000 0.444 225 Y N 0.244 120.553 120.300 0.015 0.000 2.403 225 Y HA -0.173 4.377 4.550 -0.000 0.000 0.291 225 Y C 2.878 178.783 175.900 0.009 0.000 1.143 225 Y CA 1.461 59.566 58.100 0.007 0.000 1.257 225 Y CB -0.532 37.928 38.460 -0.000 0.000 0.984 225 Y HN 0.230 nan 8.280 nan 0.000 0.550 226 S N -0.139 115.637 115.700 0.126 0.000 2.368 226 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 226 S C 1.934 176.565 174.600 0.052 0.000 1.029 226 S CA 1.179 59.427 58.200 0.080 0.000 0.988 226 S CB -0.278 62.960 63.200 0.063 0.000 0.838 226 S HN 0.272 nan 8.310 nan 0.000 0.462 227 I N 2.048 122.638 120.570 0.033 0.000 2.163 227 I HA -0.091 4.079 4.170 -0.000 0.000 0.240 227 I C 2.359 178.486 176.117 0.016 0.000 1.081 227 I CA 1.093 62.406 61.300 0.022 0.000 1.353 227 I CB -1.732 36.281 38.000 0.021 0.000 1.054 227 I HN 0.339 nan 8.210 nan 0.000 0.407 228 L N 0.229 121.453 121.223 0.001 0.000 2.043 228 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 228 L C 2.754 179.634 176.870 0.017 0.000 1.075 228 L CA 1.361 56.199 54.840 -0.003 0.000 0.752 228 L CB -0.683 41.346 42.059 -0.050 0.000 0.891 228 L HN 0.206 nan 8.230 nan 0.000 0.432 229 R N 0.009 120.535 120.500 0.043 0.000 2.120 229 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 229 R C 2.118 178.429 176.300 0.017 0.000 1.123 229 R CA 1.954 58.082 56.100 0.047 0.000 0.975 229 R CB -0.830 29.512 30.300 0.070 0.000 0.866 229 R HN 0.194 nan 8.270 nan 0.000 0.446 230 T N 0.848 115.398 114.554 -0.006 0.000 2.777 230 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 230 T C 1.669 176.287 174.700 -0.137 0.000 1.040 230 T CA 1.414 63.468 62.100 -0.075 0.000 1.141 230 T CB -0.116 68.697 68.868 -0.091 0.000 0.868 230 T HN 0.134 nan 8.240 nan 0.000 0.444 231 L N 0.537 121.717 121.223 -0.072 0.000 2.027 231 L HA -0.065 4.275 4.340 -0.000 0.000 0.206 231 L C 2.954 179.808 176.870 -0.026 0.000 1.074 231 L CA 1.253 56.071 54.840 -0.036 0.000 0.745 231 L CB -0.505 41.607 42.059 0.089 0.000 0.898 231 L HN 0.107 nan 8.230 nan 0.000 0.433 232 R N 0.079 120.570 120.500 -0.016 0.000 2.105 232 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 232 R C 1.964 178.258 176.300 -0.009 0.000 1.135 232 R CA 1.224 57.317 56.100 -0.011 0.000 0.967 232 R CB -0.774 29.527 30.300 0.002 0.000 0.861 232 R HN 0.467 nan 8.270 nan 0.000 0.442 233 N N 1.169 119.860 118.700 -0.015 0.000 2.223 233 N HA -0.094 4.646 4.740 -0.000 0.000 0.185 233 N C 1.989 177.484 175.510 -0.025 0.000 1.016 233 N CA 0.864 53.909 53.050 -0.009 0.000 0.863 233 N CB -0.213 38.274 38.487 0.000 0.000 0.983 233 N HN 0.225 nan 8.380 nan 0.000 0.429 234 L N 0.808 121.992 121.223 -0.066 0.000 2.079 234 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 234 L C 1.028 177.892 176.870 -0.010 0.000 1.081 234 L CA 1.173 55.979 54.840 -0.056 0.000 0.752 234 L CB -0.189 41.814 42.059 -0.094 0.000 0.896 234 L HN 0.050 nan 8.230 nan 0.000 0.433 235 E N -0.347 119.849 120.200 -0.007 0.000 2.496 235 E HA 0.170 4.520 4.350 -0.000 0.000 0.202 235 E C -0.073 176.528 176.600 0.002 0.000 1.021 235 E CA 0.015 56.417 56.400 0.003 0.000 1.015 235 E CB 0.793 30.498 29.700 0.008 0.000 1.102 235 E HN 0.140 nan 8.360 nan 0.000 0.452 236 S N 0.021 115.720 115.700 -0.000 0.000 2.607 236 S HA 0.363 4.833 4.470 -0.000 0.000 0.303 236 S C 0.720 175.313 174.600 -0.013 0.000 1.086 236 S CA -0.584 57.615 58.200 -0.002 0.000 0.995 236 S CB 1.486 64.690 63.200 0.006 0.000 1.084 236 S HN -0.044 nan 8.310 nan 0.000 0.507 237 K N 1.495 121.883 120.400 -0.019 0.000 2.352 237 K HA 0.299 4.619 4.320 -0.000 0.000 0.194 237 K C -0.200 176.357 176.600 -0.072 0.000 1.038 237 K CA 0.381 56.648 56.287 -0.034 0.000 1.023 237 K CB 0.156 32.642 32.500 -0.023 0.000 0.840 237 K HN 0.515 nan 8.250 nan 0.000 0.519 238 I N 2.339 122.857 120.570 -0.086 0.000 2.359 238 I HA 0.298 4.468 4.170 -0.000 0.000 0.284 238 I C -0.685 175.271 176.117 -0.269 0.000 1.018 238 I CA -0.879 60.299 61.300 -0.203 0.000 1.173 238 I CB 0.628 38.555 38.000 -0.121 0.000 1.326 238 I HN -0.120 nan 8.210 nan 0.000 0.462 239 I N 6.670 127.026 120.570 -0.355 0.000 2.378 239 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 239 I C -0.301 175.576 176.117 -0.400 0.000 0.992 239 I CA -0.156 60.997 61.300 -0.246 0.000 1.154 239 I CB 1.285 39.228 38.000 -0.095 0.000 1.315 239 I HN 0.173 nan 8.210 nan 0.000 0.448 240 F N 3.352 123.311 119.950 0.015 0.000 2.507 240 F HA 0.770 5.297 4.527 -0.000 0.000 0.327 240 F C 1.089 176.895 175.800 0.011 0.000 1.068 240 F CA -0.512 57.495 58.000 0.011 0.000 0.965 240 F CB 1.420 40.424 39.000 0.006 0.000 1.192 240 F HN 0.712 nan 8.300 nan 0.000 0.476 241 G N 0.000 108.921 108.800 0.201 0.000 5.446 241 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 241 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 241 G CA 0.000 45.164 45.100 0.106 0.000 0.502 241 G HN 0.000 nan 8.290 nan 0.000 0.925