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 3iip_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALAKRIDAAL IVKDGRVVEG SNFENLRDSG DPVELGKFYS EIGIDELSFW DATA SEQUENCE DITAXVEKRK TMLELVEKVA EQIDIPFTVG GGIHDFETAS ELILRGADKV DATA SEQUENCE EINTAAVENP SLITQIAQTF GSQAVVVYIA AKRVDGEFMV FTYSGTKNTG DATA SEQUENCE ILLRDWVVEV EKRGAGEIVL GSIDRLGTKS GYDTEMIRFV RPLTTLPIIA DATA SEQUENCE HRGAGKMEHF LEAFLAGADA AKADSVFHFR EIDVRELKEY LKKHGVNVRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 1 A CB 0.000 18.969 19.000 -0.051 0.000 0.831 2 L N 0.944 122.141 121.223 -0.044 0.000 2.987 2 L HA -0.039 4.300 4.340 -0.002 0.000 0.308 2 L C 1.169 177.991 176.870 -0.079 0.000 1.140 2 L CA 1.508 56.316 54.840 -0.054 0.000 0.889 2 L CB -1.465 40.567 42.059 -0.046 0.000 1.285 2 L HN 1.086 nan 8.230 nan 0.000 0.500 3 A N 6.524 129.296 122.820 -0.080 0.000 2.331 3 A HA 0.413 4.731 4.320 -0.002 0.000 0.283 3 A C 0.429 177.923 177.584 -0.149 0.000 1.142 3 A CA -0.721 51.250 52.037 -0.110 0.000 0.812 3 A CB 0.489 19.440 19.000 -0.082 0.000 1.074 3 A HN 0.583 nan 8.150 nan 0.000 0.497 4 K N 1.766 122.004 120.400 -0.269 0.000 2.237 4 K HA 0.308 4.627 4.320 -0.002 0.000 0.270 4 K C -0.090 176.386 176.600 -0.207 0.000 1.015 4 K CA 0.156 56.189 56.287 -0.424 0.000 0.949 4 K CB 0.764 32.583 32.500 -1.134 0.000 0.976 4 K HN 0.723 nan 8.250 nan 0.000 0.472 5 R N 1.718 122.215 120.500 -0.005 0.000 2.589 5 R HA 0.466 4.805 4.340 -0.002 0.000 0.293 5 R C -0.208 176.246 176.300 0.258 0.000 0.963 5 R CA -0.919 55.237 56.100 0.093 0.000 0.905 5 R CB 1.197 31.542 30.300 0.075 0.000 1.144 5 R HN 0.348 nan 8.270 nan 0.000 0.459 6 I N 2.612 123.291 120.570 0.182 0.000 2.312 6 I HA 0.234 4.403 4.170 -0.002 0.000 0.290 6 I C -0.479 175.709 176.117 0.118 0.000 1.008 6 I CA -0.603 60.827 61.300 0.216 0.000 1.226 6 I CB 1.209 39.264 38.000 0.092 0.000 1.371 6 I HN 0.460 nan 8.210 nan 0.000 0.468 7 D N 4.950 125.455 120.400 0.174 0.000 2.217 7 D HA 0.581 5.220 4.640 -0.002 0.000 0.243 7 D C -0.030 176.343 176.300 0.122 0.000 1.054 7 D CA -0.161 53.894 54.000 0.093 0.000 0.838 7 D CB 2.078 42.926 40.800 0.080 0.000 1.162 7 D HN 0.611 nan 8.370 nan 0.000 0.472 8 A N 1.592 124.394 122.820 -0.029 0.000 2.289 8 A HA 0.688 5.007 4.320 -0.002 0.000 0.298 8 A C -0.135 177.441 177.584 -0.014 0.000 1.208 8 A CA -0.600 51.412 52.037 -0.042 0.000 0.845 8 A CB 0.649 19.381 19.000 -0.447 0.000 1.125 8 A HN 0.561 nan 8.150 nan 0.000 0.517 9 A N 2.558 125.409 122.820 0.052 0.000 2.290 9 A HA 0.670 4.988 4.320 -0.002 0.000 0.310 9 A C -0.754 176.934 177.584 0.173 0.000 1.202 9 A CA -0.321 51.738 52.037 0.038 0.000 0.837 9 A CB 0.198 19.207 19.000 0.015 0.000 1.139 9 A HN 0.731 nan 8.150 nan 0.000 0.509 10 L N 3.051 124.303 121.223 0.049 0.000 2.333 10 L HA 0.479 4.818 4.340 -0.002 0.000 0.280 10 L C -0.281 176.701 176.870 0.187 0.000 1.004 10 L CA 0.130 55.029 54.840 0.098 0.000 0.820 10 L CB 1.614 43.652 42.059 -0.035 0.000 1.247 10 L HN 0.608 nan 8.230 nan 0.000 0.416 11 I N 4.177 124.874 120.570 0.212 0.000 2.342 11 I HA 0.495 4.663 4.170 -0.002 0.000 0.291 11 I C -0.124 176.120 176.117 0.211 0.000 1.010 11 I CA -0.743 60.712 61.300 0.258 0.000 1.308 11 I CB 1.323 39.472 38.000 0.248 0.000 1.400 11 I HN 0.381 nan 8.210 nan 0.000 0.488 12 V N 3.306 123.349 119.914 0.214 0.000 3.001 12 V HA 0.707 4.826 4.120 -0.002 0.000 0.314 12 V C -0.714 175.444 176.094 0.107 0.000 1.099 12 V CA -0.794 61.600 62.300 0.156 0.000 0.989 12 V CB 2.090 34.017 31.823 0.174 0.000 1.040 12 V HN 0.808 nan 8.190 nan 0.000 0.434 13 K N 1.370 121.817 120.400 0.078 0.000 2.550 13 K HA 0.328 4.647 4.320 -0.002 0.000 0.252 13 K C -1.106 175.516 176.600 0.037 0.000 0.943 13 K CA -0.216 56.102 56.287 0.052 0.000 0.806 13 K CB 1.611 34.150 32.500 0.065 0.000 1.289 13 K HN 0.974 nan 8.250 nan 0.000 0.435 14 D N 2.789 123.200 120.400 0.020 0.000 2.811 14 D HA -0.206 4.432 4.640 -0.002 0.000 0.231 14 D C 0.611 176.917 176.300 0.009 0.000 1.157 14 D CA 1.832 55.839 54.000 0.012 0.000 0.716 14 D CB -1.279 39.531 40.800 0.016 0.000 1.077 14 D HN 1.114 nan 8.370 nan 0.000 0.428 15 G N -0.906 107.898 108.800 0.007 0.000 2.153 15 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.252 15 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.252 15 G C 0.209 175.121 174.900 0.019 0.000 0.994 15 G CA 0.390 45.490 45.100 0.001 0.000 0.698 15 G HN 0.381 nan 8.290 nan 0.000 0.521 16 R N -0.580 119.943 120.500 0.037 0.000 2.711 16 R HA 0.586 4.925 4.340 -0.002 0.000 0.284 16 R C 0.162 176.505 176.300 0.072 0.000 0.968 16 R CA -1.030 55.098 56.100 0.048 0.000 0.924 16 R CB 1.532 31.859 30.300 0.045 0.000 1.162 16 R HN 0.173 nan 8.270 nan 0.000 0.465 17 V N 3.107 123.063 119.914 0.071 0.000 2.397 17 V HA 0.039 4.157 4.120 -0.002 0.000 0.262 17 V C 0.612 176.760 176.094 0.090 0.000 1.047 17 V CA -0.530 61.816 62.300 0.075 0.000 1.003 17 V CB 0.671 32.511 31.823 0.029 0.000 1.037 17 V HN 0.373 nan 8.190 nan 0.000 0.480 18 V N 6.475 126.456 119.914 0.112 0.000 2.452 18 V HA 0.005 4.124 4.120 -0.002 0.000 0.286 18 V C 1.159 177.350 176.094 0.160 0.000 0.995 18 V CA 0.766 63.142 62.300 0.126 0.000 1.116 18 V CB -1.185 30.720 31.823 0.137 0.000 0.954 18 V HN 1.145 nan 8.190 nan 0.000 0.473 19 E N 2.283 122.584 120.200 0.168 0.000 4.129 19 E HA -0.213 4.135 4.350 -0.002 0.000 0.354 19 E C 1.030 177.818 176.600 0.314 0.000 0.673 19 E CA 0.356 56.904 56.400 0.246 0.000 1.347 19 E CB -1.550 28.363 29.700 0.354 0.000 1.722 19 E HN 1.437 nan 8.360 nan 0.000 0.410 20 G N 0.468 109.385 108.800 0.195 0.000 2.575 20 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.267 20 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.267 20 G C 0.010 175.037 174.900 0.210 0.000 1.264 20 G CA 0.953 46.153 45.100 0.167 0.000 0.935 20 G HN 1.232 nan 8.290 nan 0.000 0.568 21 S N -1.820 114.023 115.700 0.238 0.000 2.615 21 S HA 0.640 5.109 4.470 -0.002 0.000 0.269 21 S C -0.201 174.523 174.600 0.207 0.000 1.161 21 S CA 0.110 58.463 58.200 0.254 0.000 0.817 21 S CB 1.734 65.081 63.200 0.245 0.000 1.131 21 S HN 0.953 nan 8.310 nan 0.000 0.467 22 N N 0.110 118.849 118.700 0.066 0.000 2.320 22 N HA 0.321 5.060 4.740 -0.002 0.000 0.237 22 N C -1.382 173.976 175.510 -0.253 0.000 1.129 22 N CA -0.137 52.870 53.050 -0.071 0.000 0.854 22 N CB -0.408 38.031 38.487 -0.080 0.000 1.083 22 N HN 0.531 nan 8.380 nan 0.000 0.504 23 F N 1.512 121.462 119.950 -0.000 0.000 2.499 23 F HA 0.160 4.686 4.527 -0.002 0.000 0.353 23 F C 1.765 177.472 175.800 -0.156 0.000 1.196 23 F CA -0.763 57.153 58.000 -0.140 0.000 1.244 23 F CB 0.337 39.142 39.000 -0.325 0.000 1.577 23 F HN 0.155 nan 8.300 nan 0.000 0.614 24 E N 0.813 121.012 120.200 -0.002 0.000 2.285 24 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 24 E C 1.368 177.944 176.600 -0.040 0.000 0.997 24 E CA 0.851 57.241 56.400 -0.017 0.000 0.845 24 E CB -0.328 29.363 29.700 -0.015 0.000 0.782 24 E HN 0.557 nan 8.360 nan 0.000 0.491 25 N N 2.061 120.726 118.700 -0.058 0.000 2.417 25 N HA -0.157 4.582 4.740 -0.002 0.000 0.187 25 N C 0.782 176.204 175.510 -0.145 0.000 1.027 25 N CA 0.687 53.679 53.050 -0.096 0.000 0.891 25 N CB -0.535 37.879 38.487 -0.122 0.000 0.956 25 N HN 0.266 nan 8.380 nan 0.000 0.442 26 L N 0.435 121.556 121.223 -0.169 0.000 2.418 26 L HA 0.261 4.600 4.340 -0.002 0.000 0.265 26 L C 1.927 178.747 176.870 -0.084 0.000 1.143 26 L CA -0.695 54.047 54.840 -0.163 0.000 0.809 26 L CB 0.863 42.804 42.059 -0.195 0.000 1.124 26 L HN -0.131 nan 8.230 nan 0.000 0.456 27 R N 0.319 120.777 120.500 -0.069 0.000 2.096 27 R HA -0.104 4.234 4.340 -0.002 0.000 0.235 27 R C -0.132 176.149 176.300 -0.030 0.000 1.127 27 R CA 1.200 57.274 56.100 -0.042 0.000 0.968 27 R CB 0.034 30.313 30.300 -0.034 0.000 0.861 27 R HN 0.570 nan 8.270 nan 0.000 0.440 28 D N -1.052 119.329 120.400 -0.032 0.000 2.336 28 D HA 0.026 4.665 4.640 -0.002 0.000 0.248 28 D C 0.313 176.605 176.300 -0.014 0.000 1.326 28 D CA -0.232 53.759 54.000 -0.016 0.000 0.973 28 D CB 1.208 42.002 40.800 -0.009 0.000 1.255 28 D HN -0.013 nan 8.370 nan 0.000 0.558 29 S N 1.488 117.186 115.700 -0.004 0.000 2.493 29 S HA -0.044 4.424 4.470 -0.002 0.000 0.243 29 S C 1.621 176.243 174.600 0.037 0.000 0.991 29 S CA 0.973 59.185 58.200 0.019 0.000 0.957 29 S CB -0.039 63.188 63.200 0.045 0.000 0.756 29 S HN 0.418 nan 8.310 nan 0.000 0.521 30 G N 0.216 109.035 108.800 0.031 0.000 3.159 30 G HA2 0.156 4.114 3.960 -0.002 0.000 0.232 30 G HA3 0.156 4.114 3.960 -0.002 0.000 0.232 30 G C -0.196 174.722 174.900 0.031 0.000 1.116 30 G CA -0.135 44.989 45.100 0.039 0.000 0.767 30 G HN 0.501 nan 8.290 nan 0.000 0.547 31 D N 1.237 121.647 120.400 0.017 0.000 2.336 31 D HA 0.220 4.858 4.640 -0.002 0.000 0.249 31 D C -0.932 175.387 176.300 0.033 0.000 1.213 31 D CA -2.424 51.586 54.000 0.015 0.000 0.870 31 D CB 2.099 42.897 40.800 -0.003 0.000 1.076 31 D HN 0.016 nan 8.370 nan 0.000 0.483 32 P HA -0.149 nan 4.420 nan 0.000 0.217 32 P C 1.609 179.004 177.300 0.159 0.000 1.150 32 P CA 0.445 63.642 63.100 0.161 0.000 0.832 32 P CB 0.328 32.157 31.700 0.215 0.000 0.787 33 V N 1.048 120.983 119.914 0.035 0.000 2.261 33 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 33 V C 2.734 178.835 176.094 0.012 0.000 1.047 33 V CA 2.178 64.471 62.300 -0.012 0.000 1.015 33 V CB -1.298 30.482 31.823 -0.072 0.000 0.642 33 V HN 0.185 nan 8.190 nan 0.000 0.446 34 E N -0.336 119.863 120.200 -0.001 0.000 2.110 34 E HA -0.243 4.105 4.350 -0.002 0.000 0.193 34 E C 2.171 178.763 176.600 -0.013 0.000 0.988 34 E CA 1.335 57.728 56.400 -0.011 0.000 0.804 34 E CB -0.071 29.610 29.700 -0.032 0.000 0.745 34 E HN 0.428 nan 8.360 nan 0.000 0.458 35 L N 0.536 121.747 121.223 -0.020 0.000 2.005 35 L HA -0.005 4.334 4.340 -0.002 0.000 0.207 35 L C 2.259 179.103 176.870 -0.043 0.000 1.072 35 L CA 2.400 57.186 54.840 -0.090 0.000 0.744 35 L CB -1.094 40.931 42.059 -0.057 0.000 0.895 35 L HN 0.179 nan 8.230 nan 0.000 0.433 36 G N -0.513 108.362 108.800 0.124 0.000 2.529 36 G HA2 -0.439 3.519 3.960 -0.002 0.000 0.219 36 G HA3 -0.439 3.519 3.960 -0.002 0.000 0.219 36 G C 1.722 176.689 174.900 0.113 0.000 1.177 36 G CA 1.222 46.444 45.100 0.204 0.000 0.773 36 G HN 0.479 nan 8.290 nan 0.000 0.573 37 K N -0.498 119.938 120.400 0.060 0.000 2.057 37 K HA -0.062 4.257 4.320 -0.002 0.000 0.207 37 K C 2.159 178.767 176.600 0.013 0.000 1.049 37 K CA 1.346 57.651 56.287 0.029 0.000 0.931 37 K CB -0.409 32.102 32.500 0.018 0.000 0.714 37 K HN 0.252 nan 8.250 nan 0.000 0.440 38 F N 0.420 120.269 119.950 -0.168 0.000 2.102 38 F HA -0.186 4.339 4.527 -0.002 0.000 0.298 38 F C 1.529 177.174 175.800 -0.258 0.000 1.105 38 F CA 1.373 59.216 58.000 -0.262 0.000 1.239 38 F CB -0.527 38.221 39.000 -0.421 0.000 0.991 38 F HN 0.038 nan 8.300 nan 0.000 0.474 39 Y N 1.038 121.125 120.300 -0.356 0.000 2.151 39 Y HA -0.270 4.279 4.550 -0.002 0.000 0.284 39 Y C 3.127 178.824 175.900 -0.339 0.000 1.166 39 Y CA 1.519 59.364 58.100 -0.425 0.000 1.163 39 Y CB -1.572 36.761 38.460 -0.211 0.000 0.974 39 Y HN 0.292 nan 8.280 nan 0.000 0.511 40 S N -0.531 115.144 115.700 -0.042 0.000 2.442 40 S HA -0.172 4.297 4.470 -0.002 0.000 0.236 40 S C 1.567 176.100 174.600 -0.111 0.000 1.007 40 S CA 1.446 59.614 58.200 -0.053 0.000 0.965 40 S CB -0.346 62.851 63.200 -0.006 0.000 0.773 40 S HN 0.615 nan 8.310 nan 0.000 0.504 41 E N 0.739 120.827 120.200 -0.187 0.000 2.400 41 E HA 0.202 4.551 4.350 -0.002 0.000 0.195 41 E C 1.814 178.275 176.600 -0.231 0.000 1.012 41 E CA 0.781 57.076 56.400 -0.175 0.000 0.875 41 E CB 0.010 29.624 29.700 -0.143 0.000 0.859 41 E HN 0.878 nan 8.360 nan 0.000 0.498 42 I N -4.226 116.131 120.570 -0.355 0.000 4.057 42 I HA 0.416 4.585 4.170 -0.002 0.000 0.334 42 I C 1.103 177.086 176.117 -0.223 0.000 1.308 42 I CA 0.534 61.636 61.300 -0.330 0.000 1.125 42 I CB 0.944 38.617 38.000 -0.544 0.000 1.034 42 I HN 0.068 nan 8.210 nan 0.000 0.401 43 G N 1.684 110.367 108.800 -0.195 0.000 2.321 43 G HA2 -0.020 3.938 3.960 -0.002 0.000 0.174 43 G HA3 -0.020 3.938 3.960 -0.002 0.000 0.174 43 G C -0.090 174.715 174.900 -0.158 0.000 1.008 43 G CA -0.514 44.497 45.100 -0.149 0.000 0.739 43 G HN 0.152 nan 8.290 nan 0.000 0.502 44 I N 2.251 122.709 120.570 -0.186 0.000 2.618 44 I HA 0.147 4.316 4.170 -0.002 0.000 0.284 44 I C 0.914 176.976 176.117 -0.092 0.000 1.146 44 I CA 0.196 61.381 61.300 -0.191 0.000 1.425 44 I CB 0.844 38.700 38.000 -0.239 0.000 1.383 44 I HN 0.101 nan 8.210 nan 0.000 0.562 45 D N 5.048 125.414 120.400 -0.057 0.000 2.183 45 D HA 0.017 4.656 4.640 -0.002 0.000 0.205 45 D C 0.277 176.584 176.300 0.013 0.000 0.962 45 D CA 1.050 55.040 54.000 -0.016 0.000 0.849 45 D CB 0.670 41.468 40.800 -0.003 0.000 0.978 45 D HN 0.611 nan 8.370 nan 0.000 0.488 46 E N -0.164 120.047 120.200 0.018 0.000 2.413 46 E HA 0.533 4.881 4.350 -0.002 0.000 0.277 46 E C -0.857 175.768 176.600 0.042 0.000 0.958 46 E CA -0.595 55.839 56.400 0.056 0.000 0.779 46 E CB 2.563 32.300 29.700 0.062 0.000 1.278 46 E HN -0.108 nan 8.360 nan 0.000 0.456 47 L N 0.648 121.925 121.223 0.090 0.000 2.341 47 L HA 0.614 4.953 4.340 -0.002 0.000 0.267 47 L C -0.348 176.538 176.870 0.026 0.000 1.009 47 L CA -0.773 54.070 54.840 0.005 0.000 0.819 47 L CB 2.147 44.210 42.059 0.006 0.000 1.323 47 L HN 0.376 nan 8.230 nan 0.000 0.425 48 S N 0.889 116.494 115.700 -0.159 0.000 2.536 48 S HA 0.776 5.244 4.470 -0.002 0.000 0.287 48 S C -1.412 173.035 174.600 -0.255 0.000 1.101 48 S CA -0.385 57.789 58.200 -0.043 0.000 0.950 48 S CB 0.846 64.043 63.200 -0.005 0.000 1.056 48 S HN 0.315 nan 8.310 nan 0.000 0.481 49 F N 3.367 123.460 119.950 0.238 0.000 2.539 49 F HA 0.484 5.010 4.527 -0.002 0.000 0.318 49 F C -0.509 175.450 175.800 0.266 0.000 1.135 49 F CA -0.706 57.425 58.000 0.220 0.000 0.915 49 F CB 1.251 40.348 39.000 0.162 0.000 1.176 49 F HN 0.538 nan 8.300 nan 0.000 0.440 50 W N 4.890 126.304 121.300 0.190 0.000 2.471 50 W HA 0.371 5.030 4.660 -0.002 0.000 0.318 50 W C -1.569 175.019 176.519 0.114 0.000 1.034 50 W CA -0.776 56.639 57.345 0.115 0.000 1.224 50 W CB 1.783 31.271 29.460 0.047 0.000 1.335 50 W HN 0.579 nan 8.180 nan 0.000 0.452 51 D N 5.192 125.381 120.400 -0.351 0.000 2.198 51 D HA 0.264 4.903 4.640 -0.002 0.000 0.245 51 D C 0.772 176.908 176.300 -0.273 0.000 1.079 51 D CA -0.316 53.556 54.000 -0.213 0.000 0.854 51 D CB 0.960 41.652 40.800 -0.179 0.000 1.148 51 D HN 0.397 nan 8.370 nan 0.000 0.456 52 I N 0.211 120.750 120.570 -0.051 0.000 3.833 52 I HA 0.309 4.477 4.170 -0.002 0.000 0.328 52 I C -0.053 176.076 176.117 0.019 0.000 1.554 52 I CA -0.617 60.688 61.300 0.008 0.000 1.116 52 I CB 0.480 38.561 38.000 0.135 0.000 1.182 52 I HN 0.105 nan 8.210 nan 0.000 0.459 53 T N 3.076 117.626 114.554 -0.006 0.000 2.939 53 T HA 0.237 4.586 4.350 -0.002 0.000 0.312 53 T C 1.112 175.816 174.700 0.006 0.000 1.064 53 T CA 0.647 62.748 62.100 0.001 0.000 1.136 53 T CB 0.573 69.433 68.868 -0.013 0.000 1.035 53 T HN 0.569 nan 8.240 nan 0.000 0.538 57 E N 1.048 121.249 120.200 0.001 0.000 2.447 57 E HA 0.093 4.441 4.350 -0.002 0.000 0.195 57 E C 1.693 178.286 176.600 -0.011 0.000 1.028 57 E CA 0.646 57.044 56.400 -0.003 0.000 0.876 57 E CB 0.240 29.939 29.700 -0.001 0.000 0.885 57 E HN 0.658 nan 8.360 nan 0.000 0.500 58 K N 1.125 121.518 120.400 -0.012 0.000 2.025 58 K HA -0.092 4.227 4.320 -0.002 0.000 0.207 58 K C 2.022 178.601 176.600 -0.036 0.000 1.049 58 K CA 0.958 57.229 56.287 -0.026 0.000 0.933 58 K CB 0.125 32.609 32.500 -0.026 0.000 0.714 58 K HN -0.065 nan 8.250 nan 0.000 0.438 59 R N 0.764 121.247 120.500 -0.027 0.000 2.073 59 R HA -0.162 4.177 4.340 -0.002 0.000 0.234 59 R C 2.442 178.722 176.300 -0.033 0.000 1.134 59 R CA 2.069 58.149 56.100 -0.032 0.000 0.952 59 R CB -0.195 30.091 30.300 -0.022 0.000 0.850 59 R HN 0.189 nan 8.270 nan 0.000 0.433 60 K N -0.040 120.345 120.400 -0.025 0.000 2.152 60 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 60 K C 1.625 178.206 176.600 -0.032 0.000 1.048 60 K CA 1.996 58.268 56.287 -0.025 0.000 0.933 60 K CB -0.020 32.469 32.500 -0.018 0.000 0.721 60 K HN 0.034 nan 8.250 nan 0.000 0.447 61 T N 0.991 115.525 114.554 -0.034 0.000 2.770 61 T HA -0.050 4.298 4.350 -0.002 0.000 0.263 61 T C 1.822 176.490 174.700 -0.054 0.000 1.039 61 T CA 1.524 63.602 62.100 -0.038 0.000 1.142 61 T CB -0.111 68.739 68.868 -0.031 0.000 0.868 61 T HN 0.211 nan 8.240 nan 0.000 0.435 62 M N 0.519 120.084 119.600 -0.059 0.000 2.086 62 M HA 0.011 4.489 4.480 -0.002 0.000 0.261 62 M C 2.258 178.518 176.300 -0.066 0.000 1.067 62 M CA 1.499 56.756 55.300 -0.071 0.000 1.116 62 M CB -0.612 31.939 32.600 -0.082 0.000 1.348 62 M HN 0.188 nan 8.290 nan 0.000 0.407 63 L N 0.322 121.511 121.223 -0.056 0.000 2.042 63 L HA -0.219 4.119 4.340 -0.002 0.000 0.210 63 L C 3.068 179.908 176.870 -0.050 0.000 1.076 63 L CA 1.991 56.803 54.840 -0.048 0.000 0.749 63 L CB -1.312 40.723 42.059 -0.040 0.000 0.893 63 L HN 0.429 nan 8.230 nan 0.000 0.432 64 E N 0.344 120.512 120.200 -0.053 0.000 2.110 64 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 64 E C 2.000 178.547 176.600 -0.088 0.000 0.988 64 E CA 1.541 57.906 56.400 -0.058 0.000 0.804 64 E CB -0.859 28.812 29.700 -0.049 0.000 0.745 64 E HN 0.396 nan 8.360 nan 0.000 0.458 65 L N 0.754 121.909 121.223 -0.113 0.000 1.970 65 L HA -0.128 4.211 4.340 -0.002 0.000 0.212 65 L C 2.913 179.643 176.870 -0.233 0.000 1.071 65 L CA 2.710 57.434 54.840 -0.195 0.000 0.751 65 L CB -0.506 41.425 42.059 -0.213 0.000 0.889 65 L HN 0.401 nan 8.230 nan 0.000 0.432 66 V N -1.782 118.061 119.914 -0.119 0.000 2.407 66 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 66 V C 2.326 178.421 176.094 0.002 0.000 1.055 66 V CA 2.070 64.377 62.300 0.013 0.000 1.049 66 V CB -0.890 31.018 31.823 0.140 0.000 0.662 66 V HN 0.730 nan 8.190 nan 0.000 0.455 67 E N 0.767 120.947 120.200 -0.033 0.000 2.038 67 E HA -0.303 4.045 4.350 -0.002 0.000 0.195 67 E C 2.248 178.808 176.600 -0.066 0.000 1.000 67 E CA 2.034 58.414 56.400 -0.033 0.000 0.803 67 E CB -0.155 29.524 29.700 -0.035 0.000 0.750 67 E HN 0.721 nan 8.360 nan 0.000 0.448 68 K N -0.177 120.160 120.400 -0.105 0.000 2.148 68 K HA -0.082 4.237 4.320 -0.002 0.000 0.204 68 K C 2.043 178.537 176.600 -0.177 0.000 1.050 68 K CA 1.031 57.245 56.287 -0.121 0.000 0.942 68 K CB 0.126 32.557 32.500 -0.115 0.000 0.724 68 K HN 0.035 nan 8.250 nan 0.000 0.446 69 V N 0.848 120.580 119.914 -0.304 0.000 2.407 69 V HA -0.133 3.986 4.120 -0.002 0.000 0.245 69 V C 2.192 178.068 176.094 -0.363 0.000 1.041 69 V CA 1.804 63.812 62.300 -0.487 0.000 1.040 69 V CB -0.365 30.802 31.823 -1.093 0.000 0.671 69 V HN 0.325 nan 8.190 nan 0.000 0.455 70 A N 0.016 122.735 122.820 -0.168 0.000 2.019 70 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 70 A C 2.271 179.871 177.584 0.026 0.000 1.164 70 A CA 1.888 53.977 52.037 0.086 0.000 0.644 70 A CB -0.375 18.735 19.000 0.183 0.000 0.805 70 A HN 0.690 nan 8.150 nan 0.000 0.449 71 E N -0.900 119.284 120.200 -0.026 0.000 2.230 71 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 71 E C 1.740 178.325 176.600 -0.025 0.000 0.987 71 E CA 0.786 57.175 56.400 -0.017 0.000 0.841 71 E CB -0.121 29.563 29.700 -0.026 0.000 0.783 71 E HN 0.712 nan 8.360 nan 0.000 0.481 72 Q N 0.384 120.153 119.800 -0.052 0.000 2.396 72 Q HA 0.215 4.554 4.340 -0.002 0.000 0.220 72 Q C 1.116 177.097 176.000 -0.031 0.000 0.900 72 Q CA 0.275 56.052 55.803 -0.043 0.000 0.925 72 Q CB 1.033 29.736 28.738 -0.058 0.000 1.065 72 Q HN 0.373 nan 8.270 nan 0.000 0.535 73 I N -1.927 118.618 120.570 -0.041 0.000 2.562 73 I HA 0.365 4.533 4.170 -0.002 0.000 0.301 73 I C -0.468 175.670 176.117 0.035 0.000 1.003 73 I CA -0.603 60.690 61.300 -0.010 0.000 1.127 73 I CB 1.752 39.739 38.000 -0.022 0.000 1.304 73 I HN -0.266 nan 8.210 nan 0.000 0.446 74 D N 5.327 125.752 120.400 0.043 0.000 2.369 74 D HA 0.248 4.887 4.640 -0.002 0.000 0.211 74 D C 0.456 176.798 176.300 0.070 0.000 1.077 74 D CA 0.377 54.408 54.000 0.052 0.000 0.842 74 D CB 0.285 41.101 40.800 0.027 0.000 0.947 74 D HN 0.636 nan 8.370 nan 0.000 0.509 75 I N -2.491 118.136 120.570 0.095 0.000 2.822 75 I HA 0.588 4.757 4.170 -0.002 0.000 0.312 75 I C -2.575 173.653 176.117 0.186 0.000 1.011 75 I CA -2.589 58.774 61.300 0.105 0.000 1.105 75 I CB 1.376 39.421 38.000 0.074 0.000 1.291 75 I HN -0.400 nan 8.210 nan 0.000 0.474 76 P HA 0.251 nan 4.420 nan 0.000 0.271 76 P C -1.218 176.247 177.300 0.276 0.000 1.218 76 P CA 0.219 63.413 63.100 0.156 0.000 0.780 76 P CB 0.257 31.995 31.700 0.064 0.000 0.901 77 F N -1.555 118.450 119.950 0.093 0.000 2.631 77 F HA 0.729 5.255 4.527 -0.002 0.000 0.308 77 F C -1.173 174.710 175.800 0.137 0.000 1.097 77 F CA -0.720 57.375 58.000 0.159 0.000 0.952 77 F CB 1.205 40.392 39.000 0.311 0.000 1.307 77 F HN 0.053 nan 8.300 nan 0.000 0.450 78 T N 2.597 117.277 114.554 0.211 0.000 2.885 78 T HA 0.650 4.998 4.350 -0.002 0.000 0.285 78 T C -1.415 173.475 174.700 0.316 0.000 1.019 78 T CA -0.803 61.363 62.100 0.110 0.000 1.010 78 T CB 1.974 70.912 68.868 0.118 0.000 1.022 78 T HN 0.751 nan 8.240 nan 0.000 0.466 79 V N 1.611 121.631 119.914 0.177 0.000 2.656 79 V HA 0.926 5.045 4.120 -0.002 0.000 0.307 79 V C -0.132 176.020 176.094 0.096 0.000 1.051 79 V CA -0.020 62.403 62.300 0.206 0.000 0.893 79 V CB 1.548 33.452 31.823 0.136 0.000 0.999 79 V HN 1.102 nan 8.190 nan 0.000 0.426 80 G N 3.107 111.945 108.800 0.063 0.000 2.727 80 G HA2 0.829 4.788 3.960 -0.002 0.000 0.289 80 G HA3 0.829 4.788 3.960 -0.002 0.000 0.289 80 G C -0.489 173.897 174.900 -0.856 0.000 1.418 80 G CA -0.104 44.866 45.100 -0.217 0.000 0.818 80 G HN 1.225 nan 8.290 nan 0.000 0.486 81 G N -2.401 105.410 108.800 -1.648 0.000 3.166 81 G HA2 0.607 4.566 3.960 -0.002 0.000 0.267 81 G HA3 0.607 4.566 3.960 -0.002 0.000 0.267 81 G C 0.787 175.247 174.900 -0.734 0.000 1.256 81 G CA 0.231 44.517 45.100 -1.356 0.000 0.859 81 G HN 2.131 nan 8.290 nan 0.000 0.590 82 G N -0.841 107.663 108.800 -0.494 0.000 2.283 82 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.280 82 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.280 82 G C 0.204 174.860 174.900 -0.406 0.000 1.029 82 G CA 0.550 45.444 45.100 -0.343 0.000 0.840 82 G HN 0.734 nan 8.290 nan 0.000 0.505 83 I N 0.902 121.189 120.570 -0.472 0.000 2.282 83 I HA 0.261 4.429 4.170 -0.002 0.000 0.290 83 I C 1.204 177.144 176.117 -0.294 0.000 1.090 83 I CA -0.766 60.372 61.300 -0.271 0.000 1.231 83 I CB 0.423 38.309 38.000 -0.190 0.000 1.434 83 I HN 0.122 nan 8.210 nan 0.000 0.487 84 H N 3.246 122.319 119.070 0.006 0.000 2.648 84 H HA 0.135 4.690 4.556 -0.002 0.000 0.265 84 H C -0.226 175.139 175.328 0.062 0.000 0.961 84 H CA 0.194 56.264 56.048 0.038 0.000 1.185 84 H CB 0.588 30.371 29.762 0.036 0.000 1.449 84 H HN 0.622 nan 8.280 nan 0.000 0.523 85 D N -1.590 118.896 120.400 0.144 0.000 2.552 85 D HA -0.036 4.602 4.640 -0.002 0.000 0.239 85 D C 0.676 177.062 176.300 0.144 0.000 1.139 85 D CA -0.963 53.130 54.000 0.155 0.000 0.914 85 D CB 0.218 41.111 40.800 0.156 0.000 1.461 85 D HN -0.127 nan 8.370 nan 0.000 0.462 86 F N 0.506 120.495 119.950 0.066 0.000 2.154 86 F HA -0.156 4.369 4.527 -0.002 0.000 0.301 86 F C 1.911 177.758 175.800 0.079 0.000 1.087 86 F CA 1.955 60.002 58.000 0.078 0.000 1.274 86 F CB 0.131 39.181 39.000 0.083 0.000 1.009 86 F HN 0.528 nan 8.300 nan 0.000 0.485 87 E N -0.529 119.696 120.200 0.041 0.000 2.051 87 E HA -0.190 4.158 4.350 -0.002 0.000 0.192 87 E C 2.082 178.614 176.600 -0.114 0.000 0.991 87 E CA 1.930 58.302 56.400 -0.047 0.000 0.799 87 E CB -0.177 29.568 29.700 0.075 0.000 0.748 87 E HN 0.441 nan 8.360 nan 0.000 0.449 88 T N 0.766 115.280 114.554 -0.067 0.000 2.746 88 T HA -0.123 4.226 4.350 -0.002 0.000 0.267 88 T C 1.921 176.532 174.700 -0.148 0.000 1.039 88 T CA 1.227 63.278 62.100 -0.082 0.000 1.142 88 T CB -0.271 68.571 68.868 -0.044 0.000 0.866 88 T HN 0.250 nan 8.240 nan 0.000 0.444 89 A N 1.686 124.399 122.820 -0.179 0.000 1.858 89 A HA -0.117 4.202 4.320 -0.002 0.000 0.216 89 A C 2.613 179.977 177.584 -0.366 0.000 1.190 89 A CA 2.276 54.173 52.037 -0.234 0.000 0.617 89 A CB -1.278 17.614 19.000 -0.180 0.000 0.827 89 A HN 0.501 nan 8.150 nan 0.000 0.443 90 S N -0.468 114.955 115.700 -0.460 0.000 2.387 90 S HA -0.262 4.207 4.470 -0.002 0.000 0.230 90 S C 1.967 176.413 174.600 -0.256 0.000 1.035 90 S CA 1.923 59.870 58.200 -0.423 0.000 1.014 90 S CB -0.381 62.487 63.200 -0.553 0.000 0.836 90 S HN 0.676 nan 8.310 nan 0.000 0.466 91 E N -0.079 120.004 120.200 -0.195 0.000 2.158 91 E HA -0.009 4.340 4.350 -0.002 0.000 0.191 91 E C 2.038 178.557 176.600 -0.135 0.000 0.982 91 E CA 0.794 57.123 56.400 -0.119 0.000 0.823 91 E CB -0.134 29.516 29.700 -0.084 0.000 0.766 91 E HN 0.610 nan 8.360 nan 0.000 0.468 92 L N 0.485 121.601 121.223 -0.179 0.000 2.109 92 L HA -0.111 4.227 4.340 -0.002 0.000 0.207 92 L C 2.329 179.074 176.870 -0.209 0.000 1.086 92 L CA 0.707 55.451 54.840 -0.161 0.000 0.760 92 L CB -0.169 41.796 42.059 -0.158 0.000 0.910 92 L HN 0.202 nan 8.230 nan 0.000 0.437 93 I N -0.460 119.898 120.570 -0.353 0.000 2.133 93 I HA -0.290 3.879 4.170 -0.002 0.000 0.238 93 I C 2.168 178.122 176.117 -0.272 0.000 1.074 93 I CA 1.219 62.249 61.300 -0.450 0.000 1.342 93 I CB -0.360 37.093 38.000 -0.912 0.000 1.053 93 I HN 0.190 nan 8.210 nan 0.000 0.404 94 L N 0.061 121.166 121.223 -0.197 0.000 3.398 94 L HA -0.424 3.914 4.340 -0.002 0.000 0.179 94 L C 2.039 178.887 176.870 -0.037 0.000 4.250 94 L CA 2.510 57.315 54.840 -0.058 0.000 0.729 94 L CB -1.415 40.677 42.059 0.054 0.000 3.389 94 L HN 0.132 nan 8.230 nan 0.000 0.523 95 R N 1.132 121.599 120.500 -0.054 0.000 2.334 95 R HA 0.335 4.673 4.340 -0.002 0.000 0.216 95 R C 1.149 177.452 176.300 0.005 0.000 0.905 95 R CA 0.960 57.048 56.100 -0.020 0.000 1.064 95 R CB 0.565 30.849 30.300 -0.027 0.000 1.046 95 R HN 0.893 nan 8.270 nan 0.000 0.508 96 G N -2.039 106.753 108.800 -0.013 0.000 2.227 96 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.168 96 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.168 96 G C -0.019 174.877 174.900 -0.007 0.000 1.006 96 G CA -0.265 44.859 45.100 0.040 0.000 0.684 96 G HN 0.432 nan 8.290 nan 0.000 0.489 97 A N 0.792 123.514 122.820 -0.164 0.000 2.450 97 A HA 0.541 4.859 4.320 -0.002 0.000 0.255 97 A C 1.216 178.458 177.584 -0.570 0.000 1.096 97 A CA 0.740 52.425 52.037 -0.587 0.000 0.778 97 A CB 0.308 19.088 19.000 -0.366 0.000 1.031 97 A HN 0.189 nan 8.150 nan 0.000 0.494 98 D N 1.393 121.327 120.400 -0.775 0.000 2.149 98 D HA -0.022 4.617 4.640 -0.002 0.000 0.201 98 D C 0.214 176.338 176.300 -0.294 0.000 0.972 98 D CA 1.474 55.234 54.000 -0.400 0.000 0.835 98 D CB 0.175 40.791 40.800 -0.307 0.000 0.966 98 D HN 0.668 nan 8.370 nan 0.000 0.476 99 K N 0.020 120.231 120.400 -0.316 0.000 2.508 99 K HA 0.496 4.815 4.320 -0.002 0.000 0.260 99 K C -0.865 175.638 176.600 -0.162 0.000 0.949 99 K CA -0.859 55.316 56.287 -0.187 0.000 0.834 99 K CB 3.420 35.859 32.500 -0.101 0.000 1.365 99 K HN -0.198 nan 8.250 nan 0.000 0.437 100 V N -2.000 117.846 119.914 -0.114 0.000 2.513 100 V HA 0.501 4.620 4.120 -0.002 0.000 0.299 100 V C -0.474 175.629 176.094 0.015 0.000 1.035 100 V CA -0.714 61.547 62.300 -0.065 0.000 0.889 100 V CB 1.630 33.388 31.823 -0.108 0.000 0.988 100 V HN 0.859 nan 8.190 nan 0.000 0.440 101 E N 4.428 124.679 120.200 0.084 0.000 2.151 101 E HA 0.639 4.987 4.350 -0.002 0.000 0.275 101 E C -0.996 175.730 176.600 0.210 0.000 0.936 101 E CA -0.782 55.726 56.400 0.180 0.000 0.777 101 E CB 1.646 31.520 29.700 0.290 0.000 1.108 101 E HN 0.888 nan 8.360 nan 0.000 0.401 102 I N 1.734 122.426 120.570 0.204 0.000 2.689 102 I HA 0.524 4.692 4.170 -0.002 0.000 0.299 102 I C -0.460 175.813 176.117 0.261 0.000 1.059 102 I CA -0.822 60.596 61.300 0.198 0.000 1.055 102 I CB 1.875 39.945 38.000 0.117 0.000 1.243 102 I HN 0.473 nan 8.210 nan 0.000 0.425 103 N N 2.548 121.401 118.700 0.255 0.000 3.192 103 N HA 0.088 4.827 4.740 -0.002 0.000 0.177 103 N C 1.170 176.782 175.510 0.169 0.000 1.460 103 N CA 1.105 54.303 53.050 0.247 0.000 1.146 103 N CB 0.187 38.780 38.487 0.176 0.000 1.095 103 N HN 0.689 nan 8.380 nan 0.000 0.559 104 T N 1.507 116.104 114.554 0.072 0.000 2.699 104 T HA -0.083 4.266 4.350 -0.002 0.000 0.268 104 T C 1.783 176.505 174.700 0.037 0.000 1.036 104 T CA 2.045 64.113 62.100 -0.053 0.000 1.147 104 T CB -0.727 67.980 68.868 -0.269 0.000 0.862 104 T HN 0.515 nan 8.240 nan 0.000 0.446 105 A N 1.387 124.259 122.820 0.087 0.000 1.908 105 A HA 0.090 4.409 4.320 -0.002 0.000 0.218 105 A C 2.659 180.340 177.584 0.162 0.000 1.181 105 A CA 1.969 54.090 52.037 0.140 0.000 0.627 105 A CB -1.114 17.897 19.000 0.019 0.000 0.818 105 A HN 0.537 nan 8.150 nan 0.000 0.445 106 A N -0.757 122.183 122.820 0.200 0.000 1.902 106 A HA 0.029 4.347 4.320 -0.002 0.000 0.217 106 A C 2.226 180.044 177.584 0.391 0.000 1.181 106 A CA 1.753 53.977 52.037 0.312 0.000 0.623 106 A CB -0.811 18.425 19.000 0.392 0.000 0.818 106 A HN 0.383 nan 8.150 nan 0.000 0.443 107 V N -0.054 119.989 119.914 0.215 0.000 2.379 107 V HA -0.211 3.908 4.120 -0.002 0.000 0.245 107 V C 2.337 178.409 176.094 -0.036 0.000 1.044 107 V CA 2.178 64.406 62.300 -0.120 0.000 1.036 107 V CB -0.680 30.946 31.823 -0.327 0.000 0.664 107 V HN 0.628 nan 8.190 nan 0.000 0.453 108 E N -0.067 120.156 120.200 0.039 0.000 2.216 108 E HA -0.068 4.281 4.350 -0.002 0.000 0.192 108 E C 0.815 177.473 176.600 0.096 0.000 0.988 108 E CA 0.574 57.010 56.400 0.059 0.000 0.834 108 E CB 0.085 29.833 29.700 0.080 0.000 0.772 108 E HN 0.427 nan 8.360 nan 0.000 0.479 109 N N 0.148 118.929 118.700 0.135 0.000 2.791 109 N HA 0.115 4.854 4.740 -0.002 0.000 0.265 109 N C -2.355 173.261 175.510 0.177 0.000 1.580 109 N CA -2.120 51.014 53.050 0.140 0.000 0.809 109 N CB 0.904 39.471 38.487 0.134 0.000 1.178 109 N HN -0.209 nan 8.380 nan 0.000 0.499 110 P HA -0.143 nan 4.420 nan 0.000 0.221 110 P C 1.330 178.721 177.300 0.152 0.000 1.145 110 P CA 0.996 64.255 63.100 0.265 0.000 0.795 110 P CB 0.193 32.093 31.700 0.333 0.000 0.775 111 S N -0.765 115.007 115.700 0.120 0.000 2.469 111 S HA -0.140 4.329 4.470 -0.002 0.000 0.238 111 S C 1.789 176.442 174.600 0.089 0.000 0.998 111 S CA 0.645 58.894 58.200 0.081 0.000 0.957 111 S CB -1.271 61.966 63.200 0.061 0.000 0.764 111 S HN 0.008 nan 8.310 nan 0.000 0.514 112 L N 1.247 122.543 121.223 0.121 0.000 2.141 112 L HA 0.178 4.517 4.340 -0.002 0.000 0.209 112 L C 2.019 178.977 176.870 0.147 0.000 1.094 112 L CA 1.401 56.330 54.840 0.149 0.000 0.763 112 L CB -0.569 41.584 42.059 0.158 0.000 0.908 112 L HN 0.392 nan 8.230 nan 0.000 0.437 113 I N -0.951 119.688 120.570 0.115 0.000 2.142 113 I HA -0.325 3.844 4.170 -0.002 0.000 0.240 113 I C 2.217 178.383 176.117 0.082 0.000 1.078 113 I CA 1.866 63.216 61.300 0.084 0.000 1.343 113 I CB -0.890 37.129 38.000 0.032 0.000 1.046 113 I HN 0.219 nan 8.210 nan 0.000 0.405 114 T N 0.043 114.634 114.554 0.062 0.000 2.759 114 T HA -0.241 4.107 4.350 -0.002 0.000 0.269 114 T C 1.877 176.614 174.700 0.061 0.000 1.042 114 T CA 1.392 63.519 62.100 0.045 0.000 1.140 114 T CB -0.259 68.623 68.868 0.023 0.000 0.864 114 T HN 0.423 nan 8.240 nan 0.000 0.455 115 Q N -0.042 119.808 119.800 0.084 0.000 2.049 115 Q HA 0.061 4.400 4.340 -0.002 0.000 0.198 115 Q C 2.391 178.566 176.000 0.293 0.000 0.971 115 Q CA 1.048 56.887 55.803 0.059 0.000 0.833 115 Q CB -0.257 28.481 28.738 -0.000 0.000 0.896 115 Q HN 0.504 nan 8.270 nan 0.000 0.434 116 I N 0.726 121.542 120.570 0.410 0.000 2.252 116 I HA -0.252 3.916 4.170 -0.002 0.000 0.245 116 I C 2.433 178.752 176.117 0.336 0.000 1.102 116 I CA 1.000 62.584 61.300 0.475 0.000 1.385 116 I CB -0.394 37.773 38.000 0.279 0.000 1.064 116 I HN 0.126 nan 8.210 nan 0.000 0.414 117 A N 1.051 123.987 122.820 0.193 0.000 1.883 117 A HA -0.289 4.030 4.320 -0.002 0.000 0.217 117 A C 2.309 179.955 177.584 0.102 0.000 1.186 117 A CA 2.136 54.248 52.037 0.126 0.000 0.624 117 A CB -0.826 18.214 19.000 0.067 0.000 0.822 117 A HN 0.649 nan 8.150 nan 0.000 0.444 118 Q N -1.574 118.272 119.800 0.076 0.000 2.230 118 Q HA -0.066 4.272 4.340 -0.002 0.000 0.202 118 Q C 1.754 177.748 176.000 -0.009 0.000 0.963 118 Q CA 1.590 57.407 55.803 0.023 0.000 0.866 118 Q CB -0.696 28.037 28.738 -0.008 0.000 0.931 118 Q HN 0.487 nan 8.270 nan 0.000 0.452 119 T N 0.299 114.853 114.554 0.000 0.000 2.851 119 T HA 0.016 4.365 4.350 -0.002 0.000 0.262 119 T C 0.741 175.211 174.700 -0.384 0.000 1.043 119 T CA 1.004 62.984 62.100 -0.199 0.000 1.140 119 T CB -0.058 68.692 68.868 -0.196 0.000 0.872 119 T HN 0.274 nan 8.240 nan 0.000 0.446 120 F N 0.580 120.574 119.950 0.073 0.000 2.706 120 F HA 0.493 5.019 4.527 -0.002 0.000 0.308 120 F C 1.371 177.180 175.800 0.015 0.000 1.095 120 F CA -0.119 57.899 58.000 0.030 0.000 1.244 120 F CB 0.432 39.439 39.000 0.012 0.000 1.063 120 F HN 0.279 nan 8.300 nan 0.000 0.582 121 G N 0.177 109.074 108.800 0.162 0.000 2.719 121 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.686 121 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.686 121 G C 0.558 175.512 174.900 0.089 0.000 1.201 121 G CA -0.336 44.821 45.100 0.095 0.000 0.768 121 G HN -0.008 nan 8.290 nan 0.000 0.629 122 S N 0.348 116.078 115.700 0.050 0.000 2.420 122 S HA -0.177 4.291 4.470 -0.002 0.000 0.237 122 S C 2.367 176.980 174.600 0.021 0.000 1.023 122 S CA 2.508 60.726 58.200 0.030 0.000 0.991 122 S CB -0.160 63.046 63.200 0.009 0.000 0.792 122 S HN 0.729 nan 8.310 nan 0.000 0.488 123 Q N 0.811 120.624 119.800 0.022 0.000 2.364 123 Q HA 0.216 4.555 4.340 -0.002 0.000 0.207 123 Q C 1.823 177.821 176.000 -0.003 0.000 0.970 123 Q CA 1.069 56.876 55.803 0.006 0.000 0.888 123 Q CB -0.306 28.436 28.738 0.007 0.000 0.951 123 Q HN 0.547 nan 8.270 nan 0.000 0.469 124 A N -0.130 122.697 122.820 0.011 0.000 2.275 124 A HA 0.256 4.574 4.320 -0.002 0.000 0.212 124 A C 0.171 177.735 177.584 -0.034 0.000 1.201 124 A CA -0.098 51.922 52.037 -0.028 0.000 0.843 124 A CB 0.606 19.595 19.000 -0.018 0.000 0.873 124 A HN 0.121 nan 8.150 nan 0.000 0.492 125 V N 0.972 120.886 119.914 -0.001 0.000 2.409 125 V HA 0.431 4.550 4.120 -0.002 0.000 0.291 125 V C -0.707 175.392 176.094 0.008 0.000 1.020 125 V CA -0.600 61.706 62.300 0.009 0.000 0.848 125 V CB 1.467 33.308 31.823 0.031 0.000 0.990 125 V HN 0.040 nan 8.190 nan 0.000 0.430 126 V N 5.320 125.248 119.914 0.024 0.000 2.495 126 V HA 0.529 4.647 4.120 -0.002 0.000 0.298 126 V C -0.275 175.861 176.094 0.071 0.000 1.031 126 V CA -0.674 61.647 62.300 0.036 0.000 0.871 126 V CB 2.142 34.000 31.823 0.058 0.000 0.988 126 V HN 0.592 nan 8.190 nan 0.000 0.432 127 V N 4.659 124.604 119.914 0.050 0.000 2.357 127 V HA 0.302 4.420 4.120 -0.002 0.000 0.284 127 V C -0.645 175.517 176.094 0.114 0.000 1.018 127 V CA -0.739 61.621 62.300 0.099 0.000 0.841 127 V CB 1.291 33.130 31.823 0.025 0.000 0.991 127 V HN 0.798 nan 8.190 nan 0.000 0.437 128 Y N 5.998 126.347 120.300 0.081 0.000 2.587 128 Y HA 0.383 4.931 4.550 -0.003 0.000 0.344 128 Y C 0.354 176.326 175.900 0.121 0.000 1.061 128 Y CA -0.051 58.083 58.100 0.056 0.000 1.370 128 Y CB 0.448 38.900 38.460 -0.014 0.000 1.163 128 Y HN 0.526 nan 8.280 nan 0.000 0.527 129 I N 6.988 127.578 120.570 0.033 0.000 2.291 129 I HA 0.313 4.481 4.170 -0.002 0.000 0.290 129 I C -0.007 176.191 176.117 0.136 0.000 1.050 129 I CA -0.562 60.856 61.300 0.197 0.000 1.245 129 I CB 0.723 38.839 38.000 0.193 0.000 1.405 129 I HN 0.666 nan 8.210 nan 0.000 0.478 130 A N 5.990 129.001 122.820 0.319 0.000 2.302 130 A HA 0.795 5.114 4.320 -0.002 0.000 0.295 130 A C 0.062 177.777 177.584 0.217 0.000 1.235 130 A CA -0.221 51.984 52.037 0.281 0.000 0.876 130 A CB 0.379 19.552 19.000 0.287 0.000 1.133 130 A HN 0.802 nan 8.150 nan 0.000 0.533 131 A N 2.944 125.846 122.820 0.137 0.000 2.423 131 A HA 0.900 5.218 4.320 -0.002 0.000 0.304 131 A C -0.355 177.276 177.584 0.079 0.000 1.104 131 A CA -0.728 51.412 52.037 0.172 0.000 0.757 131 A CB 1.510 20.596 19.000 0.144 0.000 1.313 131 A HN 0.854 nan 8.150 nan 0.000 0.423 132 K N 0.522 120.996 120.400 0.123 0.000 2.542 132 K HA 0.423 4.741 4.320 -0.002 0.000 0.259 132 K C -1.062 175.594 176.600 0.095 0.000 0.932 132 K CA -0.617 55.655 56.287 -0.026 0.000 0.820 132 K CB 1.795 34.001 32.500 -0.490 0.000 1.345 132 K HN 0.764 nan 8.250 nan 0.000 0.432 133 R N 1.702 122.192 120.500 -0.016 0.000 2.401 133 R HA 0.283 4.622 4.340 -0.002 0.000 0.299 133 R C -0.883 175.372 176.300 -0.074 0.000 1.064 133 R CA -0.186 55.809 56.100 -0.175 0.000 1.000 133 R CB 0.880 31.008 30.300 -0.286 0.000 0.973 133 R HN 0.198 nan 8.270 nan 0.000 0.438 134 V N 4.330 124.216 119.914 -0.047 0.000 2.462 134 V HA 0.104 4.222 4.120 -0.002 0.000 0.288 134 V C -0.742 175.333 176.094 -0.033 0.000 1.020 134 V CA -0.743 61.565 62.300 0.014 0.000 0.857 134 V CB 1.535 33.428 31.823 0.117 0.000 1.013 134 V HN 0.888 nan 8.190 nan 0.000 0.431 135 D N 4.046 124.417 120.400 -0.049 0.000 2.716 135 D HA -0.170 4.468 4.640 -0.002 0.000 0.239 135 D C 1.325 177.572 176.300 -0.089 0.000 1.125 135 D CA 1.784 55.751 54.000 -0.056 0.000 0.681 135 D CB -1.106 39.675 40.800 -0.032 0.000 1.070 135 D HN 1.461 nan 8.370 nan 0.000 0.432 136 G N -0.378 108.337 108.800 -0.142 0.000 2.162 136 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.260 136 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.260 136 G C 0.022 174.767 174.900 -0.259 0.000 0.976 136 G CA 0.682 45.666 45.100 -0.193 0.000 0.655 136 G HN 0.512 nan 8.290 nan 0.000 0.533 137 E N -0.729 119.327 120.200 -0.241 0.000 2.222 137 E HA 0.515 4.864 4.350 -0.002 0.000 0.267 137 E C -0.745 175.709 176.600 -0.244 0.000 0.884 137 E CA -1.021 55.245 56.400 -0.223 0.000 0.764 137 E CB 1.072 30.733 29.700 -0.065 0.000 1.169 137 E HN 0.077 nan 8.360 nan 0.000 0.413 138 F N 2.799 122.660 119.950 -0.149 0.000 2.502 138 F HA 0.148 4.674 4.527 -0.002 0.000 0.371 138 F C 0.473 176.298 175.800 0.043 0.000 1.083 138 F CA 0.132 58.078 58.000 -0.090 0.000 1.174 138 F CB 0.246 39.123 39.000 -0.205 0.000 1.096 138 F HN 0.165 nan 8.300 nan 0.000 0.545 139 M N 3.612 123.395 119.600 0.304 0.000 2.456 139 M HA 0.377 4.855 4.480 -0.002 0.000 0.324 139 M C -0.661 175.837 176.300 0.330 0.000 1.124 139 M CA -1.017 54.437 55.300 0.258 0.000 0.959 139 M CB 1.855 34.604 32.600 0.248 0.000 1.692 139 M HN 0.078 nan 8.290 nan 0.000 0.444 140 V N 3.302 123.318 119.914 0.171 0.000 2.583 140 V HA 0.350 4.469 4.120 -0.002 0.000 0.287 140 V C -0.508 175.642 176.094 0.094 0.000 1.051 140 V CA -0.030 62.361 62.300 0.152 0.000 1.010 140 V CB 0.300 32.089 31.823 -0.058 0.000 0.988 140 V HN 0.618 nan 8.190 nan 0.000 0.478 141 F N 2.341 122.302 119.950 0.018 0.000 2.532 141 F HA 0.617 5.142 4.527 -0.003 0.000 0.321 141 F C 0.644 176.463 175.800 0.031 0.000 1.089 141 F CA -0.611 57.407 58.000 0.030 0.000 0.926 141 F CB 2.400 41.431 39.000 0.052 0.000 1.168 141 F HN 0.596 nan 8.300 nan 0.000 0.459 142 T N -1.976 112.678 114.554 0.167 0.000 2.919 142 T HA 0.472 4.821 4.350 -0.002 0.000 0.282 142 T C -0.998 173.826 174.700 0.206 0.000 1.020 142 T CA -0.749 61.399 62.100 0.080 0.000 0.994 142 T CB 0.819 69.641 68.868 -0.078 0.000 1.180 142 T HN 0.531 nan 8.240 nan 0.000 0.566 143 Y N 0.001 120.370 120.300 0.114 0.000 3.018 143 Y HA -0.167 4.382 4.550 -0.002 0.000 0.181 143 Y C 0.985 176.944 175.900 0.099 0.000 1.542 143 Y CA 0.486 58.653 58.100 0.112 0.000 0.975 143 Y CB -2.921 35.594 38.460 0.092 0.000 1.379 143 Y HN 1.033 nan 8.280 nan 0.000 0.423 144 S N -1.264 114.516 115.700 0.133 0.000 3.447 144 S HA -0.061 4.408 4.470 -0.002 0.000 0.371 144 S C 1.449 176.103 174.600 0.089 0.000 0.951 144 S CA 1.611 59.848 58.200 0.062 0.000 1.269 144 S CB -1.361 61.881 63.200 0.070 0.000 0.919 144 S HN 2.320 nan 8.310 nan 0.000 0.516 145 G N -0.304 108.579 108.800 0.139 0.000 2.148 145 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.254 145 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.254 145 G C 0.673 175.705 174.900 0.220 0.000 0.981 145 G CA 1.030 46.209 45.100 0.131 0.000 0.670 145 G HN 1.583 nan 8.290 nan 0.000 0.528 146 T N -3.311 111.431 114.554 0.314 0.000 2.969 146 T HA 0.393 4.741 4.350 -0.002 0.000 0.250 146 T C 0.826 175.726 174.700 0.332 0.000 1.021 146 T CA 0.995 63.265 62.100 0.284 0.000 1.003 146 T CB 0.509 69.482 68.868 0.175 0.000 1.040 146 T HN 0.420 nan 8.240 nan 0.000 0.492 147 K N 2.407 123.001 120.400 0.322 0.000 2.334 147 K HA 0.286 4.605 4.320 -0.002 0.000 0.265 147 K C -0.753 175.696 176.600 -0.252 0.000 1.039 147 K CA -0.677 55.676 56.287 0.110 0.000 0.920 147 K CB 0.558 33.158 32.500 0.166 0.000 1.160 147 K HN 0.030 nan 8.250 nan 0.000 0.451 148 N N 3.000 121.325 118.700 -0.626 0.000 2.429 148 N HA -0.067 4.672 4.740 -0.002 0.000 0.271 148 N C 0.773 175.981 175.510 -0.503 0.000 1.272 148 N CA 0.388 52.773 53.050 -1.107 0.000 0.921 148 N CB 1.123 39.145 38.487 -0.776 0.000 1.128 148 N HN 0.703 nan 8.380 nan 0.000 0.481 149 T N 0.707 114.995 114.554 -0.444 0.000 3.055 149 T HA 0.114 4.463 4.350 -0.002 0.000 0.265 149 T C 1.355 175.933 174.700 -0.203 0.000 1.111 149 T CA 0.670 62.619 62.100 -0.251 0.000 1.118 149 T CB -0.251 68.464 68.868 -0.255 0.000 0.909 149 T HN 0.597 nan 8.240 nan 0.000 0.501 150 G N 1.390 110.061 108.800 -0.215 0.000 2.184 150 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.264 150 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.264 150 G C 0.040 174.891 174.900 -0.081 0.000 0.975 150 G CA 0.202 45.227 45.100 -0.125 0.000 0.642 150 G HN 0.687 nan 8.290 nan 0.000 0.536 151 I N 1.558 122.065 120.570 -0.105 0.000 2.342 151 I HA 0.358 4.527 4.170 -0.002 0.000 0.291 151 I C 1.163 177.300 176.117 0.033 0.000 1.010 151 I CA -0.890 60.382 61.300 -0.048 0.000 1.308 151 I CB 1.111 39.025 38.000 -0.144 0.000 1.400 151 I HN -0.041 nan 8.210 nan 0.000 0.488 152 L N 5.781 127.061 121.223 0.095 0.000 2.490 152 L HA -0.048 4.291 4.340 -0.002 0.000 0.274 152 L C 1.374 178.389 176.870 0.241 0.000 1.201 152 L CA -0.146 54.794 54.840 0.167 0.000 0.869 152 L CB 0.510 42.673 42.059 0.173 0.000 1.123 152 L HN 0.641 nan 8.230 nan 0.000 0.484 153 L N 4.365 125.764 121.223 0.294 0.000 2.013 153 L HA -0.248 4.091 4.340 -0.002 0.000 0.212 153 L C 2.782 179.854 176.870 0.336 0.000 1.073 153 L CA 2.139 57.180 54.840 0.336 0.000 0.753 153 L CB -0.564 41.686 42.059 0.318 0.000 0.890 153 L HN 0.780 nan 8.230 nan 0.000 0.432 154 R N -1.350 119.378 120.500 0.379 0.000 2.152 154 R HA -0.134 4.205 4.340 -0.002 0.000 0.232 154 R C 1.517 177.914 176.300 0.161 0.000 1.117 154 R CA 1.719 57.967 56.100 0.246 0.000 0.981 154 R CB -0.783 29.677 30.300 0.267 0.000 0.870 154 R HN 0.381 nan 8.270 nan 0.000 0.451 155 D N 0.107 120.630 120.400 0.206 0.000 2.201 155 D HA -0.135 4.504 4.640 -0.002 0.000 0.209 155 D C 1.522 177.978 176.300 0.260 0.000 0.961 155 D CA 0.798 54.911 54.000 0.187 0.000 0.861 155 D CB -0.525 40.383 40.800 0.180 0.000 0.997 155 D HN 0.357 nan 8.370 nan 0.000 0.486 156 W N 1.744 123.080 121.300 0.059 0.000 2.363 156 W HA -0.181 4.478 4.660 -0.002 0.000 0.296 156 W C 1.652 178.191 176.519 0.033 0.000 1.212 156 W CA 0.606 57.980 57.345 0.048 0.000 1.260 156 W CB 0.204 29.700 29.460 0.060 0.000 1.131 156 W HN -0.221 nan 8.180 nan 0.000 0.530 157 V N 0.474 120.411 119.914 0.038 0.000 2.407 157 V HA -0.314 3.805 4.120 -0.002 0.000 0.248 157 V C 2.026 178.030 176.094 -0.151 0.000 1.055 157 V CA 1.694 63.925 62.300 -0.117 0.000 1.049 157 V CB -0.783 31.021 31.823 -0.032 0.000 0.662 157 V HN 0.055 nan 8.190 nan 0.000 0.455 158 V N -0.413 119.458 119.914 -0.073 0.000 2.379 158 V HA -0.170 3.949 4.120 -0.002 0.000 0.245 158 V C 2.471 178.507 176.094 -0.097 0.000 1.044 158 V CA 1.954 64.213 62.300 -0.068 0.000 1.036 158 V CB -0.448 31.363 31.823 -0.021 0.000 0.664 158 V HN 0.567 nan 8.190 nan 0.000 0.453 159 E N 0.565 120.708 120.200 -0.094 0.000 2.031 159 E HA -0.173 4.175 4.350 -0.002 0.000 0.193 159 E C 2.120 178.539 176.600 -0.301 0.000 0.994 159 E CA 1.652 57.980 56.400 -0.120 0.000 0.800 159 E CB -0.567 29.146 29.700 0.022 0.000 0.752 159 E HN 0.266 nan 8.360 nan 0.000 0.447 160 V N 1.119 120.678 119.914 -0.593 0.000 2.278 160 V HA -0.328 3.790 4.120 -0.002 0.000 0.251 160 V C 2.478 178.398 176.094 -0.291 0.000 1.062 160 V CA 2.446 64.381 62.300 -0.610 0.000 1.038 160 V CB -0.626 30.714 31.823 -0.805 0.000 0.646 160 V HN 0.452 nan 8.190 nan 0.000 0.447 161 E N 0.147 120.212 120.200 -0.225 0.000 2.038 161 E HA -0.325 4.024 4.350 -0.002 0.000 0.195 161 E C 2.351 178.891 176.600 -0.101 0.000 1.000 161 E CA 1.996 58.313 56.400 -0.139 0.000 0.803 161 E CB -0.228 29.403 29.700 -0.114 0.000 0.750 161 E HN 0.590 nan 8.360 nan 0.000 0.448 162 K N 0.164 120.506 120.400 -0.096 0.000 2.147 162 K HA -0.142 4.176 4.320 -0.002 0.000 0.205 162 K C 1.955 178.522 176.600 -0.055 0.000 1.049 162 K CA 1.061 57.311 56.287 -0.062 0.000 0.936 162 K CB 0.064 32.536 32.500 -0.046 0.000 0.722 162 K HN 0.038 nan 8.250 nan 0.000 0.446 163 R N -0.813 119.641 120.500 -0.076 0.000 2.275 163 R HA 0.030 4.369 4.340 -0.002 0.000 0.199 163 R C 0.850 177.130 176.300 -0.034 0.000 0.989 163 R CA 0.895 56.966 56.100 -0.047 0.000 1.016 163 R CB 0.463 30.730 30.300 -0.056 0.000 0.918 163 R HN 0.510 nan 8.270 nan 0.000 0.473 164 G N 0.625 109.396 108.800 -0.047 0.000 2.135 164 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.183 164 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.183 164 G C 0.168 175.052 174.900 -0.027 0.000 1.004 164 G CA -0.045 45.038 45.100 -0.029 0.000 0.677 164 G HN 0.502 nan 8.290 nan 0.000 0.512 165 A N -0.192 122.593 122.820 -0.057 0.000 2.425 165 A HA 0.666 4.985 4.320 -0.002 0.000 0.242 165 A C 1.656 179.215 177.584 -0.042 0.000 1.077 165 A CA 1.221 53.228 52.037 -0.050 0.000 0.781 165 A CB 0.612 19.558 19.000 -0.090 0.000 1.020 165 A HN 1.523 nan 8.150 nan 0.000 0.494 166 G N -0.242 108.543 108.800 -0.026 0.000 2.744 166 G HA2 0.378 4.337 3.960 -0.002 0.000 0.211 166 G HA3 0.378 4.337 3.960 -0.002 0.000 0.211 166 G C 0.380 175.261 174.900 -0.032 0.000 1.146 166 G CA 0.699 45.785 45.100 -0.024 0.000 0.787 166 G HN 0.782 nan 8.290 nan 0.000 0.534 167 E N -1.185 118.992 120.200 -0.039 0.000 2.388 167 E HA 0.524 4.873 4.350 -0.002 0.000 0.280 167 E C -1.904 174.663 176.600 -0.055 0.000 1.019 167 E CA -0.703 55.672 56.400 -0.041 0.000 0.806 167 E CB 2.080 31.765 29.700 -0.024 0.000 1.246 167 E HN -0.025 nan 8.360 nan 0.000 0.443 168 I N 2.538 123.065 120.570 -0.072 0.000 2.499 168 I HA 0.304 4.472 4.170 -0.002 0.000 0.288 168 I C -0.747 175.293 176.117 -0.128 0.000 1.048 168 I CA -0.950 60.292 61.300 -0.096 0.000 1.062 168 I CB 1.934 39.867 38.000 -0.113 0.000 1.238 168 I HN 0.238 nan 8.210 nan 0.000 0.426 169 V N 6.935 126.738 119.914 -0.186 0.000 2.498 169 V HA 0.248 4.367 4.120 -0.002 0.000 0.279 169 V C -0.254 175.560 176.094 -0.467 0.000 1.048 169 V CA -0.478 61.611 62.300 -0.352 0.000 0.967 169 V CB 1.423 32.950 31.823 -0.494 0.000 0.988 169 V HN 0.352 nan 8.190 nan 0.000 0.473 170 L N 5.077 126.089 121.223 -0.352 0.000 2.318 170 L HA 0.787 5.126 4.340 -0.002 0.000 0.277 170 L C 0.399 177.116 176.870 -0.255 0.000 1.008 170 L CA 0.181 54.854 54.840 -0.278 0.000 0.846 170 L CB 1.030 42.980 42.059 -0.182 0.000 1.220 170 L HN 0.728 nan 8.230 nan 0.000 0.423 171 G N 1.850 110.486 108.800 -0.273 0.000 2.417 171 G HA2 0.402 4.360 3.960 -0.002 0.000 0.320 171 G HA3 0.402 4.360 3.960 -0.002 0.000 0.320 171 G C -0.867 174.033 174.900 -0.001 0.000 1.204 171 G CA -0.445 44.625 45.100 -0.050 0.000 0.923 171 G HN 0.495 nan 8.290 nan 0.000 0.466 172 S N 2.897 118.580 115.700 -0.029 0.000 2.409 172 S HA 0.174 4.643 4.470 -0.002 0.000 0.308 172 S C 1.765 176.328 174.600 -0.060 0.000 1.080 172 S CA -0.765 57.411 58.200 -0.039 0.000 1.081 172 S CB -0.189 62.983 63.200 -0.048 0.000 1.009 172 S HN 0.443 nan 8.310 nan 0.000 0.502 173 I N 3.389 123.921 120.570 -0.064 0.000 2.145 173 I HA -0.238 3.931 4.170 -0.002 0.000 0.244 173 I C 1.857 177.900 176.117 -0.124 0.000 1.075 173 I CA 1.322 62.556 61.300 -0.110 0.000 1.332 173 I CB -0.192 37.684 38.000 -0.207 0.000 1.033 173 I HN 0.510 nan 8.210 nan 0.000 0.410 174 D N 0.486 120.815 120.400 -0.118 0.000 2.265 174 D HA -0.144 4.495 4.640 -0.002 0.000 0.208 174 D C 1.989 178.227 176.300 -0.104 0.000 0.977 174 D CA 0.910 54.847 54.000 -0.106 0.000 0.871 174 D CB -0.174 40.575 40.800 -0.086 0.000 0.925 174 D HN 0.341 nan 8.370 nan 0.000 0.485 175 R N -0.043 120.387 120.500 -0.116 0.000 2.334 175 R HA 0.132 4.471 4.340 -0.002 0.000 0.216 175 R C 0.646 176.849 176.300 -0.162 0.000 0.905 175 R CA -0.406 55.607 56.100 -0.146 0.000 1.064 175 R CB -0.249 29.948 30.300 -0.171 0.000 1.046 175 R HN 0.182 nan 8.270 nan 0.000 0.508 176 L N 1.330 122.468 121.223 -0.142 0.000 2.559 176 L HA 0.085 4.423 4.340 -0.002 0.000 0.274 176 L C 1.103 177.903 176.870 -0.116 0.000 1.205 176 L CA 1.480 56.236 54.840 -0.140 0.000 0.907 176 L CB 0.414 42.407 42.059 -0.109 0.000 1.153 176 L HN 0.581 nan 8.230 nan 0.000 0.490 177 G N 1.827 110.556 108.800 -0.118 0.000 2.184 177 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.264 177 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.264 177 G C 0.845 175.689 174.900 -0.093 0.000 0.975 177 G CA 0.990 46.039 45.100 -0.086 0.000 0.642 177 G HN 0.991 nan 8.290 nan 0.000 0.536 178 T N -2.570 111.909 114.554 -0.124 0.000 3.054 178 T HA 0.310 4.658 4.350 -0.002 0.000 0.259 178 T C 1.423 176.054 174.700 -0.115 0.000 1.092 178 T CA 1.353 63.384 62.100 -0.116 0.000 1.121 178 T CB 0.019 68.809 68.868 -0.129 0.000 0.912 178 T HN 0.669 nan 8.240 nan 0.000 0.489 179 K N 0.140 120.454 120.400 -0.142 0.000 3.426 179 K HA -0.138 4.180 4.320 -0.002 0.000 0.315 179 K C 1.039 177.612 176.600 -0.046 0.000 1.293 179 K CA 1.100 57.332 56.287 -0.093 0.000 0.955 179 K CB -2.117 30.357 32.500 -0.043 0.000 1.238 179 K HN 0.463 nan 8.250 nan 0.000 0.441 180 S N -0.758 114.844 115.700 -0.164 0.000 2.629 180 S HA 0.504 4.973 4.470 -0.002 0.000 0.236 180 S C 0.357 174.635 174.600 -0.537 0.000 1.010 180 S CA -0.007 58.101 58.200 -0.155 0.000 0.981 180 S CB 1.505 64.649 63.200 -0.094 0.000 0.919 180 S HN 0.737 nan 8.310 nan 0.000 0.514 181 G N 0.602 108.843 108.800 -0.932 0.000 2.326 181 G HA2 0.182 4.140 3.960 -0.002 0.000 0.413 181 G HA3 0.182 4.140 3.960 -0.002 0.000 0.413 181 G C -1.365 173.154 174.900 -0.634 0.000 1.444 181 G CA -1.174 43.173 45.100 -1.256 0.000 1.002 181 G HN 0.095 nan 8.290 nan 0.000 0.649 182 Y N 0.138 120.157 120.300 -0.468 0.000 2.357 182 Y HA 0.341 4.889 4.550 -0.002 0.000 0.340 182 Y C 1.198 176.957 175.900 -0.235 0.000 1.260 182 Y CA 0.454 58.357 58.100 -0.328 0.000 1.425 182 Y CB 0.706 38.971 38.460 -0.326 0.000 1.326 182 Y HN 0.435 nan 8.280 nan 0.000 0.580 183 D N 1.143 121.547 120.400 0.007 0.000 2.498 183 D HA -0.008 4.631 4.640 -0.002 0.000 0.229 183 D C 1.060 177.348 176.300 -0.020 0.000 1.188 183 D CA 0.188 54.175 54.000 -0.021 0.000 1.028 183 D CB 0.180 40.967 40.800 -0.022 0.000 1.087 183 D HN 0.749 nan 8.370 nan 0.000 0.510 184 T N -0.283 114.262 114.554 -0.015 0.000 2.951 184 T HA -0.144 4.204 4.350 -0.002 0.000 0.268 184 T C 1.527 176.234 174.700 0.011 0.000 1.073 184 T CA 0.721 62.810 62.100 -0.017 0.000 1.134 184 T CB 0.012 68.876 68.868 -0.008 0.000 0.884 184 T HN 0.425 nan 8.240 nan 0.000 0.479 185 E N 0.647 120.872 120.200 0.041 0.000 2.077 185 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 185 E C 2.205 178.869 176.600 0.106 0.000 0.989 185 E CA 1.122 57.580 56.400 0.097 0.000 0.800 185 E CB -0.285 29.493 29.700 0.129 0.000 0.746 185 E HN 0.612 nan 8.360 nan 0.000 0.452 186 M N 0.513 120.116 119.600 0.006 0.000 2.086 186 M HA -0.183 4.296 4.480 -0.002 0.000 0.261 186 M C 2.126 178.344 176.300 -0.135 0.000 1.067 186 M CA 1.499 56.632 55.300 -0.279 0.000 1.116 186 M CB -0.111 32.270 32.600 -0.365 0.000 1.348 186 M HN 0.155 nan 8.290 nan 0.000 0.407 187 I N -0.084 120.433 120.570 -0.088 0.000 2.118 187 I HA -0.360 3.809 4.170 -0.002 0.000 0.241 187 I C 2.479 178.578 176.117 -0.030 0.000 1.070 187 I CA 1.626 62.879 61.300 -0.078 0.000 1.327 187 I CB -0.511 37.428 38.000 -0.101 0.000 1.034 187 I HN 0.314 nan 8.210 nan 0.000 0.405 188 R N -0.246 120.262 120.500 0.013 0.000 2.092 188 R HA -0.170 4.168 4.340 -0.002 0.000 0.231 188 R C 2.333 178.676 176.300 0.071 0.000 1.119 188 R CA 1.456 57.579 56.100 0.038 0.000 0.970 188 R CB -0.487 29.849 30.300 0.060 0.000 0.864 188 R HN 0.238 nan 8.270 nan 0.000 0.440 189 F N 1.122 121.047 119.950 -0.041 0.000 2.065 189 F HA -0.247 4.279 4.527 -0.002 0.000 0.298 189 F C 1.966 177.731 175.800 -0.059 0.000 1.112 189 F CA 1.520 59.504 58.000 -0.027 0.000 1.212 189 F CB -0.275 38.688 39.000 -0.061 0.000 0.975 189 F HN -0.273 nan 8.300 nan 0.000 0.476 190 V N 0.304 120.155 119.914 -0.105 0.000 2.667 190 V HA -0.191 3.927 4.120 -0.002 0.000 0.252 190 V C 2.374 178.371 176.094 -0.162 0.000 1.065 190 V CA 1.649 63.845 62.300 -0.175 0.000 1.083 190 V CB -0.725 31.050 31.823 -0.080 0.000 0.692 190 V HN 0.233 nan 8.190 nan 0.000 0.468 191 R N 1.823 122.256 120.500 -0.113 0.000 2.094 191 R HA -0.122 4.217 4.340 -0.002 0.000 0.239 191 R C -0.169 176.075 176.300 -0.094 0.000 1.137 191 R CA 2.279 58.329 56.100 -0.084 0.000 0.943 191 R CB -1.640 28.630 30.300 -0.050 0.000 0.850 191 R HN 0.470 nan 8.270 nan 0.000 0.433 192 P HA -0.031 nan 4.420 nan 0.000 0.241 192 P C 0.640 177.870 177.300 -0.117 0.000 1.191 192 P CA 0.915 63.955 63.100 -0.100 0.000 0.771 192 P CB 0.083 31.724 31.700 -0.098 0.000 0.929 193 L N -1.524 119.605 121.223 -0.156 0.000 2.492 193 L HA 0.126 4.465 4.340 -0.002 0.000 0.223 193 L C 1.200 178.008 176.870 -0.104 0.000 1.132 193 L CA 0.710 55.463 54.840 -0.145 0.000 0.850 193 L CB -0.362 41.579 42.059 -0.196 0.000 0.966 193 L HN 0.012 nan 8.230 nan 0.000 0.454 194 T N -1.373 113.124 114.554 -0.095 0.000 2.923 194 T HA 0.259 4.607 4.350 -0.002 0.000 0.311 194 T C 0.596 175.255 174.700 -0.068 0.000 1.183 194 T CA -0.217 61.834 62.100 -0.082 0.000 1.020 194 T CB 1.676 70.489 68.868 -0.091 0.000 1.165 194 T HN 0.128 nan 8.240 nan 0.000 0.482 195 T N 1.977 116.496 114.554 -0.059 0.000 3.069 195 T HA 0.398 4.747 4.350 -0.002 0.000 0.252 195 T C 0.917 175.588 174.700 -0.048 0.000 1.053 195 T CA -0.255 61.816 62.100 -0.048 0.000 0.964 195 T CB -0.348 68.496 68.868 -0.040 0.000 1.005 195 T HN 0.442 nan 8.240 nan 0.000 0.532 196 L N 1.800 122.988 121.223 -0.057 0.000 2.473 196 L HA 0.321 4.659 4.340 -0.002 0.000 0.268 196 L C -2.117 174.724 176.870 -0.049 0.000 1.215 196 L CA -2.186 52.621 54.840 -0.055 0.000 0.823 196 L CB -0.062 41.956 42.059 -0.069 0.000 1.099 196 L HN -0.009 nan 8.230 nan 0.000 0.483 197 P HA 0.114 nan 4.420 nan 0.000 0.265 197 P C -0.765 176.510 177.300 -0.043 0.000 1.193 197 P CA 0.374 63.455 63.100 -0.031 0.000 0.765 197 P CB 0.374 32.061 31.700 -0.021 0.000 0.823 198 I N 4.227 124.773 120.570 -0.040 0.000 2.354 198 I HA 0.343 4.512 4.170 -0.002 0.000 0.292 198 I C 0.240 176.319 176.117 -0.064 0.000 0.989 198 I CA -0.618 60.643 61.300 -0.065 0.000 1.188 198 I CB 1.026 38.981 38.000 -0.075 0.000 1.342 198 I HN 0.121 nan 8.210 nan 0.000 0.457 199 I N 6.017 126.530 120.570 -0.094 0.000 2.330 199 I HA 0.421 4.590 4.170 -0.002 0.000 0.289 199 I C 0.520 176.535 176.117 -0.169 0.000 1.001 199 I CA -0.360 60.880 61.300 -0.100 0.000 1.193 199 I CB 1.512 39.467 38.000 -0.076 0.000 1.345 199 I HN 0.596 nan 8.210 nan 0.000 0.461 200 A N 5.518 128.177 122.820 -0.270 0.000 2.371 200 A HA 0.514 4.833 4.320 -0.002 0.000 0.257 200 A C -0.728 176.772 177.584 -0.140 0.000 1.089 200 A CA 0.222 52.044 52.037 -0.359 0.000 0.794 200 A CB 0.247 18.758 19.000 -0.816 0.000 1.029 200 A HN 0.759 nan 8.150 nan 0.000 0.488 201 H N 0.969 120.004 119.070 -0.059 0.000 2.996 201 H HA 0.626 5.181 4.556 -0.002 0.000 0.368 201 H C -1.024 174.384 175.328 0.134 0.000 1.185 201 H CA -0.422 55.695 56.048 0.115 0.000 1.160 201 H CB 0.882 30.674 29.762 0.049 0.000 1.820 201 H HN 0.833 nan 8.280 nan 0.000 0.547 202 R N 2.330 122.631 120.500 -0.331 0.000 1.144 202 R HA 0.009 4.347 4.340 -0.002 0.000 0.425 202 R C 0.640 176.704 176.300 -0.393 0.000 1.320 202 R CA 0.870 56.725 56.100 -0.409 0.000 0.888 202 R CB -1.964 28.161 30.300 -0.291 0.000 2.911 202 R HN 1.454 nan 8.270 nan 0.000 0.510 203 G N -0.636 107.867 108.800 -0.495 0.000 2.380 203 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.197 203 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.197 203 G C 0.266 174.753 174.900 -0.689 0.000 1.001 203 G CA 0.129 44.912 45.100 -0.529 0.000 0.668 203 G HN 1.467 nan 8.290 nan 0.000 0.483 204 A N 0.587 122.821 122.820 -0.977 0.000 2.540 204 A HA 0.613 4.931 4.320 -0.002 0.000 0.239 204 A C 1.472 178.914 177.584 -0.236 0.000 1.061 204 A CA 1.646 53.204 52.037 -0.798 0.000 0.758 204 A CB 0.574 18.957 19.000 -1.029 0.000 0.991 204 A HN 1.717 nan 8.150 nan 0.000 0.502 205 G N 1.382 110.269 108.800 0.146 0.000 2.535 205 G HA2 0.346 4.305 3.960 -0.002 0.000 0.191 205 G HA3 0.346 4.305 3.960 -0.002 0.000 0.191 205 G C 0.250 175.119 174.900 -0.050 0.000 1.242 205 G CA 0.440 45.574 45.100 0.056 0.000 0.797 205 G HN 0.940 nan 8.290 nan 0.000 0.863 206 K N -0.955 119.329 120.400 -0.192 0.000 2.522 206 K HA 0.560 4.878 4.320 -0.002 0.000 0.275 206 K C 0.596 177.134 176.600 -0.103 0.000 1.006 206 K CA -0.891 55.245 56.287 -0.251 0.000 0.890 206 K CB 1.143 33.392 32.500 -0.417 0.000 1.475 206 K HN -0.099 nan 8.250 nan 0.000 0.441 207 M N 0.799 120.322 119.600 -0.127 0.000 2.117 207 M HA -0.142 4.336 4.480 -0.002 0.000 0.262 207 M C 1.182 177.477 176.300 -0.009 0.000 1.065 207 M CA 1.895 57.142 55.300 -0.089 0.000 1.114 207 M CB -0.447 31.892 32.600 -0.434 0.000 1.361 207 M HN 0.724 nan 8.290 nan 0.000 0.408 208 E N -0.177 119.885 120.200 -0.230 0.000 2.171 208 E HA -0.216 4.133 4.350 -0.002 0.000 0.197 208 E C 1.605 178.325 176.600 0.200 0.000 0.997 208 E CA 1.412 57.813 56.400 0.002 0.000 0.810 208 E CB -0.515 29.141 29.700 -0.073 0.000 0.738 208 E HN 0.635 nan 8.360 nan 0.000 0.467 209 H N -1.484 117.650 119.070 0.106 0.000 2.426 209 H HA -0.146 4.408 4.556 -0.002 0.000 0.298 209 H C 1.460 176.845 175.328 0.095 0.000 1.107 209 H CA 0.937 57.004 56.048 0.031 0.000 1.298 209 H CB -0.096 29.560 29.762 -0.176 0.000 1.377 209 H HN 0.181 nan 8.280 nan 0.000 0.519 210 F N -0.330 119.777 119.950 0.263 0.000 2.187 210 F HA -0.103 4.423 4.527 -0.002 0.000 0.295 210 F C 2.332 178.161 175.800 0.049 0.000 1.091 210 F CA 0.207 58.276 58.000 0.115 0.000 1.308 210 F CB -0.245 38.876 39.000 0.201 0.000 1.030 210 F HN 0.059 nan 8.300 nan 0.000 0.487 211 L N 0.866 122.367 121.223 0.462 0.000 1.989 211 L HA -0.233 4.106 4.340 -0.002 0.000 0.211 211 L C 2.071 179.088 176.870 0.246 0.000 1.071 211 L CA 1.951 57.039 54.840 0.414 0.000 0.749 211 L CB -0.874 41.447 42.059 0.436 0.000 0.890 211 L HN 0.157 nan 8.230 nan 0.000 0.431 212 E N -0.374 119.939 120.200 0.187 0.000 2.097 212 E HA -0.268 4.081 4.350 -0.002 0.000 0.196 212 E C 2.149 178.762 176.600 0.022 0.000 1.000 212 E CA 1.377 57.842 56.400 0.108 0.000 0.804 212 E CB -0.423 29.344 29.700 0.112 0.000 0.740 212 E HN 0.685 nan 8.360 nan 0.000 0.454 213 A N 0.564 123.328 122.820 -0.094 0.000 1.930 213 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 213 A C 1.820 179.261 177.584 -0.239 0.000 1.175 213 A CA 1.046 52.902 52.037 -0.301 0.000 0.627 213 A CB -0.547 18.013 19.000 -0.734 0.000 0.815 213 A HN 0.144 nan 8.150 nan 0.000 0.443 214 F N 0.038 119.992 119.950 0.007 0.000 2.163 214 F HA -0.016 4.510 4.527 -0.002 0.000 0.297 214 F C 2.056 177.866 175.800 0.017 0.000 1.094 214 F CA 0.670 58.680 58.000 0.017 0.000 1.290 214 F CB -0.878 38.158 39.000 0.060 0.000 1.017 214 F HN 0.073 nan 8.300 nan 0.000 0.483 215 L N -0.268 121.069 121.223 0.190 0.000 2.079 215 L HA -0.234 4.104 4.340 -0.002 0.000 0.210 215 L C 2.561 179.474 176.870 0.070 0.000 1.081 215 L CA 1.221 56.130 54.840 0.115 0.000 0.752 215 L CB -0.991 41.126 42.059 0.096 0.000 0.896 215 L HN 0.148 nan 8.230 nan 0.000 0.433 216 A N -0.688 122.157 122.820 0.043 0.000 2.121 216 A HA 0.143 4.462 4.320 -0.002 0.000 0.218 216 A C 1.808 179.398 177.584 0.010 0.000 1.154 216 A CA 1.176 53.221 52.037 0.012 0.000 0.679 216 A CB -0.409 18.578 19.000 -0.022 0.000 0.795 216 A HN 0.576 nan 8.150 nan 0.000 0.458 217 G N -2.733 106.090 108.800 0.037 0.000 2.175 217 G HA2 0.200 4.158 3.960 -0.002 0.000 0.182 217 G HA3 0.200 4.158 3.960 -0.002 0.000 0.182 217 G C 0.349 175.274 174.900 0.042 0.000 1.003 217 G CA 0.081 45.203 45.100 0.035 0.000 0.666 217 G HN 1.483 nan 8.290 nan 0.000 0.506 218 A N 0.381 123.229 122.820 0.046 0.000 2.498 218 A HA 0.516 4.835 4.320 -0.002 0.000 0.239 218 A C 1.130 178.840 177.584 0.209 0.000 1.068 218 A CA 0.901 52.962 52.037 0.041 0.000 0.766 218 A CB 0.283 19.195 19.000 -0.147 0.000 1.003 218 A HN 0.239 nan 8.150 nan 0.000 0.497 219 D N 0.588 121.066 120.400 0.129 0.000 2.305 219 D HA 0.292 4.931 4.640 -0.002 0.000 0.206 219 D C 0.628 177.078 176.300 0.250 0.000 0.974 219 D CA 1.508 55.593 54.000 0.140 0.000 0.871 219 D CB 0.349 41.175 40.800 0.044 0.000 0.947 219 D HN 0.684 nan 8.370 nan 0.000 0.516 220 A N 0.118 123.103 122.820 0.274 0.000 2.594 220 A HA 0.715 5.033 4.320 -0.002 0.000 0.291 220 A C -1.610 176.037 177.584 0.105 0.000 1.105 220 A CA -0.492 51.733 52.037 0.315 0.000 0.694 220 A CB 1.963 21.046 19.000 0.138 0.000 1.291 220 A HN 0.017 nan 8.150 nan 0.000 0.410 221 A N 0.980 123.870 122.820 0.117 0.000 2.353 221 A HA 0.707 5.026 4.320 -0.002 0.000 0.299 221 A C -0.543 177.157 177.584 0.194 0.000 1.089 221 A CA -0.477 51.480 52.037 -0.133 0.000 0.736 221 A CB 0.953 19.766 19.000 -0.312 0.000 1.195 221 A HN 0.840 nan 8.150 nan 0.000 0.447 222 K N 1.947 122.439 120.400 0.154 0.000 2.182 222 K HA 0.801 5.119 4.320 -0.002 0.000 0.262 222 K C -0.585 176.216 176.600 0.335 0.000 0.957 222 K CA -0.268 56.138 56.287 0.199 0.000 0.842 222 K CB 1.559 34.044 32.500 -0.025 0.000 1.099 222 K HN 1.039 nan 8.250 nan 0.000 0.438 223 A N 3.227 126.193 122.820 0.243 0.000 2.609 223 A HA 0.489 4.808 4.320 -0.002 0.000 0.291 223 A C -1.355 176.152 177.584 -0.129 0.000 1.096 223 A CA -0.640 51.384 52.037 -0.022 0.000 0.684 223 A CB 1.466 20.248 19.000 -0.363 0.000 1.282 223 A HN 0.885 nan 8.150 nan 0.000 0.412 224 D N -0.574 119.649 120.400 -0.295 0.000 3.000 224 D HA 0.090 4.729 4.640 -0.002 0.000 0.190 224 D C 1.715 177.461 176.300 -0.924 0.000 1.503 224 D CA 0.874 54.586 54.000 -0.480 0.000 1.496 224 D CB -0.397 40.367 40.800 -0.060 0.000 1.163 224 D HN 0.554 nan 8.370 nan 0.000 0.231 225 S N 1.203 116.627 115.700 -0.460 0.000 2.382 225 S HA -0.186 4.283 4.470 -0.002 0.000 0.228 225 S C 2.311 176.745 174.600 -0.276 0.000 1.027 225 S CA 1.530 59.508 58.200 -0.370 0.000 0.991 225 S CB -1.216 62.016 63.200 0.054 0.000 0.823 225 S HN 0.380 nan 8.310 nan 0.000 0.469 226 V N -1.134 118.614 119.914 -0.277 0.000 2.392 226 V HA -0.116 4.002 4.120 -0.002 0.000 0.249 226 V C 2.159 178.176 176.094 -0.127 0.000 1.059 226 V CA 1.573 63.747 62.300 -0.210 0.000 1.051 226 V CB -1.560 30.091 31.823 -0.286 0.000 0.658 226 V HN 0.369 nan 8.190 nan 0.000 0.455 227 F N 1.385 121.259 119.950 -0.126 0.000 2.118 227 F HA 0.124 4.650 4.527 -0.002 0.000 0.293 227 F C 2.579 178.513 175.800 0.224 0.000 1.102 227 F CA 1.408 59.422 58.000 0.023 0.000 1.247 227 F CB -1.546 37.401 39.000 -0.089 0.000 1.017 227 F HN 0.218 nan 8.300 nan 0.000 0.475 228 H N -1.520 117.677 119.070 0.211 0.000 2.352 228 H HA -0.156 4.398 4.556 -0.002 0.000 0.299 228 H C 1.238 176.458 175.328 -0.179 0.000 1.097 228 H CA 1.333 57.375 56.048 -0.010 0.000 1.311 228 H CB -0.325 29.128 29.762 -0.514 0.000 1.377 228 H HN 0.110 nan 8.280 nan 0.000 0.504 229 F N 0.350 120.413 119.950 0.187 0.000 2.692 229 F HA 0.195 4.721 4.527 -0.002 0.000 0.303 229 F C 0.706 176.492 175.800 -0.024 0.000 1.114 229 F CA -0.245 57.779 58.000 0.040 0.000 1.361 229 F CB -0.446 38.583 39.000 0.048 0.000 1.063 229 F HN -0.035 nan 8.300 nan 0.000 0.550 230 R N -0.367 120.180 120.500 0.079 0.000 3.701 230 R HA -0.309 4.029 4.340 -0.002 0.000 0.276 230 R C 1.012 177.378 176.300 0.111 0.000 1.150 230 R CA 1.015 57.157 56.100 0.071 0.000 0.763 230 R CB -2.374 27.877 30.300 -0.082 0.000 1.147 230 R HN 0.392 nan 8.270 nan 0.000 0.489 231 E N 0.393 120.668 120.200 0.125 0.000 2.160 231 E HA -0.061 4.288 4.350 -0.002 0.000 0.195 231 E C 0.583 177.237 176.600 0.089 0.000 0.991 231 E CA 1.066 57.518 56.400 0.087 0.000 0.810 231 E CB 0.107 29.846 29.700 0.065 0.000 0.742 231 E HN 0.446 nan 8.360 nan 0.000 0.466 232 I N 0.635 121.296 120.570 0.151 0.000 2.499 232 I HA 0.162 4.331 4.170 -0.002 0.000 0.288 232 I C -0.898 175.377 176.117 0.263 0.000 1.048 232 I CA -0.933 60.473 61.300 0.176 0.000 1.062 232 I CB 2.012 40.127 38.000 0.191 0.000 1.238 232 I HN -0.143 nan 8.210 nan 0.000 0.426 233 D N 4.421 124.925 120.400 0.173 0.000 2.277 233 D HA 0.230 4.869 4.640 -0.002 0.000 0.249 233 D C 0.856 177.205 176.300 0.082 0.000 1.134 233 D CA -0.389 53.710 54.000 0.164 0.000 0.863 233 D CB 1.773 42.649 40.800 0.125 0.000 1.143 233 D HN 0.271 nan 8.370 nan 0.000 0.458 234 V N 4.465 124.383 119.914 0.007 0.000 2.343 234 V HA -0.174 3.944 4.120 -0.002 0.000 0.247 234 V C 2.521 178.550 176.094 -0.108 0.000 1.051 234 V CA 1.202 63.395 62.300 -0.179 0.000 1.036 234 V CB -0.644 30.950 31.823 -0.380 0.000 0.654 234 V HN 0.619 nan 8.190 nan 0.000 0.451 235 R N 0.494 120.961 120.500 -0.055 0.000 2.081 235 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 235 R C 2.178 178.478 176.300 -0.001 0.000 1.131 235 R CA 1.666 57.745 56.100 -0.035 0.000 0.960 235 R CB -0.506 29.785 30.300 -0.014 0.000 0.856 235 R HN 0.661 nan 8.270 nan 0.000 0.436 236 E N 0.052 120.266 120.200 0.023 0.000 2.072 236 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 236 E C 1.903 178.548 176.600 0.075 0.000 0.985 236 E CA 0.944 57.376 56.400 0.053 0.000 0.801 236 E CB -0.240 29.494 29.700 0.056 0.000 0.750 236 E HN 0.061 nan 8.360 nan 0.000 0.452 237 L N 2.059 123.299 121.223 0.028 0.000 1.971 237 L HA -0.260 4.078 4.340 -0.002 0.000 0.215 237 L C 1.945 178.863 176.870 0.079 0.000 1.072 237 L CA 2.003 56.848 54.840 0.009 0.000 0.758 237 L CB -0.347 41.627 42.059 -0.142 0.000 0.889 237 L HN -0.087 nan 8.230 nan 0.000 0.433 238 K N -0.615 119.794 120.400 0.016 0.000 2.103 238 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 238 K C 1.928 178.551 176.600 0.039 0.000 1.048 238 K CA 1.946 58.246 56.287 0.022 0.000 0.930 238 K CB -0.181 32.304 32.500 -0.025 0.000 0.716 238 K HN 0.560 nan 8.250 nan 0.000 0.444 239 E N -0.389 119.840 120.200 0.047 0.000 2.107 239 E HA -0.199 4.149 4.350 -0.002 0.000 0.191 239 E C 1.857 178.480 176.600 0.039 0.000 0.982 239 E CA 0.838 57.255 56.400 0.028 0.000 0.809 239 E CB -0.165 29.555 29.700 0.033 0.000 0.756 239 E HN 0.355 nan 8.360 nan 0.000 0.459 240 Y N 1.878 122.190 120.300 0.021 0.000 2.128 240 Y HA -0.222 4.327 4.550 -0.002 0.000 0.284 240 Y C 2.004 177.979 175.900 0.124 0.000 1.154 240 Y CA 1.446 59.596 58.100 0.083 0.000 1.149 240 Y CB -0.181 38.352 38.460 0.122 0.000 0.976 240 Y HN -0.079 nan 8.280 nan 0.000 0.505 241 L N 0.058 121.359 121.223 0.130 0.000 2.027 241 L HA -0.201 4.138 4.340 -0.002 0.000 0.206 241 L C 2.518 179.360 176.870 -0.047 0.000 1.074 241 L CA 1.917 56.818 54.840 0.101 0.000 0.745 241 L CB -0.577 41.607 42.059 0.208 0.000 0.898 241 L HN 0.104 nan 8.230 nan 0.000 0.433 242 K N 0.851 121.215 120.400 -0.060 0.000 2.147 242 K HA -0.231 4.087 4.320 -0.002 0.000 0.205 242 K C 2.132 178.631 176.600 -0.168 0.000 1.049 242 K CA 1.393 57.623 56.287 -0.095 0.000 0.936 242 K CB -0.044 32.413 32.500 -0.073 0.000 0.722 242 K HN 0.077 nan 8.250 nan 0.000 0.446 243 K N -0.710 119.525 120.400 -0.275 0.000 2.211 243 K HA -0.141 4.177 4.320 -0.002 0.000 0.203 243 K C 0.613 176.852 176.600 -0.601 0.000 1.050 243 K CA 1.187 57.208 56.287 -0.442 0.000 0.945 243 K CB 0.040 32.208 32.500 -0.552 0.000 0.732 243 K HN 0.333 nan 8.250 nan 0.000 0.451 244 H N -1.070 117.863 119.070 -0.229 0.000 2.507 244 H HA 0.200 4.755 4.556 -0.002 0.000 0.294 244 H C 0.738 176.007 175.328 -0.098 0.000 1.064 244 H CA 0.596 56.531 56.048 -0.189 0.000 1.138 244 H CB 1.061 30.641 29.762 -0.303 0.000 1.515 244 H HN 0.533 nan 8.280 nan 0.000 0.547 245 G N 0.711 109.482 108.800 -0.049 0.000 2.175 245 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.244 245 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.244 245 G C 0.255 175.138 174.900 -0.029 0.000 0.982 245 G CA 0.209 45.291 45.100 -0.030 0.000 0.641 245 G HN 0.222 nan 8.290 nan 0.000 0.527 246 V N 1.095 120.993 119.914 -0.026 0.000 2.614 246 V HA 0.360 4.479 4.120 -0.002 0.000 0.291 246 V C 0.825 176.852 176.094 -0.111 0.000 1.049 246 V CA -0.164 62.098 62.300 -0.064 0.000 1.038 246 V CB 1.540 33.342 31.823 -0.035 0.000 0.980 246 V HN 0.389 nan 8.190 nan 0.000 0.481 247 N N 4.557 123.169 118.700 -0.148 0.000 2.555 247 N HA 0.262 5.001 4.740 -0.002 0.000 0.244 247 N C -0.663 174.746 175.510 -0.168 0.000 1.114 247 N CA -0.236 52.734 53.050 -0.133 0.000 0.963 247 N CB 0.475 38.893 38.487 -0.114 0.000 1.276 247 N HN 0.592 nan 8.380 nan 0.000 0.510 248 V N 1.547 121.382 119.914 -0.132 0.000 2.581 248 V HA 0.620 4.738 4.120 -0.002 0.000 0.303 248 V C 0.392 176.439 176.094 -0.078 0.000 1.041 248 V CA -1.471 60.761 62.300 -0.115 0.000 0.907 248 V CB 1.357 33.130 31.823 -0.084 0.000 0.994 248 V HN 0.600 nan 8.190 nan 0.000 0.442 249 R N 3.893 124.352 120.500 -0.068 0.000 2.549 249 R HA 0.308 4.646 4.340 -0.002 0.000 0.336 249 R C -0.995 175.275 176.300 -0.050 0.000 0.891 249 R CA 0.858 56.925 56.100 -0.054 0.000 1.102 249 R CB -0.547 29.725 30.300 -0.048 0.000 0.899 249 R HN 0.914 nan 8.270 nan 0.000 0.407 250 L N 0.000 121.196 121.223 -0.046 0.000 2.949 250 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 250 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 250 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502