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 3frl_1_B DATA FIRST_RESID 25 DATA SEQUENCE GLPSLKSSFV LSEDTIPGTN ETVKTLLPYG SVINYYGYVK PGQAPDGLVD DATA SEQUENCE GNKKAYYLYV WIPAVIAEXG VRXISPTGEI GEPGDGDLVS DAFKAATPEE DATA SEQUENCE KSXPHWFDTW IRVERXSAIX PDQIAKAAKA KPVQXXXXXX DGDDTYKEER DATA SEQUENCE HNKYNSLTRI KIPNPPKSFD DLKNIDTKKL LVRGLYRISF TTYKPGEVKG DATA SEQUENCE SFVASVGLLF PPGIPGVSPL IHSNPEELQK QAIAAEES 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 25 G C 0.000 174.940 174.900 0.066 0.000 0.946 25 G CA 0.000 45.136 45.100 0.061 0.000 0.502 26 L N 0.870 122.139 121.223 0.077 0.000 2.421 26 L HA 0.438 4.777 4.340 -0.002 0.000 0.263 26 L C -1.607 175.292 176.870 0.048 0.000 1.122 26 L CA -1.543 53.335 54.840 0.064 0.000 0.804 26 L CB 0.600 42.693 42.059 0.057 0.000 1.150 26 L HN 0.301 nan 8.230 nan 0.000 0.457 27 P HA 0.012 nan 4.420 nan 0.000 0.267 27 P C -0.397 176.928 177.300 0.041 0.000 1.200 27 P CA -0.233 62.890 63.100 0.038 0.000 0.772 27 P CB 0.567 32.290 31.700 0.038 0.000 0.855 28 S N 1.879 117.601 115.700 0.037 0.000 2.552 28 S HA 0.036 4.505 4.470 -0.002 0.000 0.289 28 S C -0.132 174.501 174.600 0.056 0.000 1.304 28 S CA -0.463 57.762 58.200 0.042 0.000 1.063 28 S CB -0.285 62.931 63.200 0.026 0.000 0.848 28 S HN 0.368 nan 8.310 nan 0.000 0.499 29 L N 5.618 126.894 121.223 0.088 0.000 2.264 29 L HA 0.518 4.856 4.340 -0.002 0.000 0.289 29 L C -0.439 176.534 176.870 0.171 0.000 1.044 29 L CA 0.222 55.156 54.840 0.156 0.000 0.807 29 L CB 0.831 43.007 42.059 0.195 0.000 1.192 29 L HN 0.677 nan 8.230 nan 0.000 0.425 30 K N 3.470 123.919 120.400 0.080 0.000 2.292 30 K HA 0.482 4.800 4.320 -0.002 0.000 0.257 30 K C -0.040 176.337 176.600 -0.373 0.000 0.940 30 K CA -0.601 55.597 56.287 -0.149 0.000 0.811 30 K CB 1.677 34.130 32.500 -0.080 0.000 1.120 30 K HN 0.712 nan 8.250 nan 0.000 0.428 31 S N 0.636 115.791 115.700 -0.908 0.000 2.634 31 S HA -0.021 4.447 4.470 -0.002 0.000 0.254 31 S C 1.184 175.636 174.600 -0.246 0.000 1.299 31 S CA 0.049 57.770 58.200 -0.798 0.000 0.974 31 S CB 0.710 63.507 63.200 -0.672 0.000 1.001 31 S HN 0.649 nan 8.310 nan 0.000 0.584 32 S N -0.982 114.620 115.700 -0.164 0.000 2.593 32 S HA 0.249 4.718 4.470 -0.002 0.000 0.217 32 S C -0.094 174.315 174.600 -0.317 0.000 0.966 32 S CA -0.545 57.511 58.200 -0.240 0.000 0.914 32 S CB -0.764 62.243 63.200 -0.321 0.000 0.776 32 S HN 0.532 nan 8.310 nan 0.000 0.523 33 F N 1.837 121.738 119.950 -0.082 0.000 2.384 33 F HA 0.481 5.006 4.527 -0.002 0.000 0.338 33 F C 0.196 175.966 175.800 -0.049 0.000 1.103 33 F CA -1.009 56.974 58.000 -0.027 0.000 1.157 33 F CB 1.084 40.108 39.000 0.040 0.000 1.167 33 F HN -0.154 nan 8.300 nan 0.000 0.529 34 V N 5.238 125.243 119.914 0.151 0.000 2.383 34 V HA 0.070 4.189 4.120 -0.002 0.000 0.275 34 V C 0.567 176.717 176.094 0.093 0.000 1.036 34 V CA -0.474 61.871 62.300 0.075 0.000 0.889 34 V CB 1.173 33.023 31.823 0.045 0.000 0.985 34 V HN 0.728 nan 8.190 nan 0.000 0.459 35 L N 4.728 125.978 121.223 0.045 0.000 2.071 35 L HA 0.280 4.618 4.340 -0.002 0.000 0.201 35 L C 1.080 177.971 176.870 0.035 0.000 1.076 35 L CA 1.710 56.571 54.840 0.035 0.000 0.755 35 L CB 0.129 42.183 42.059 -0.009 0.000 0.915 35 L HN 0.621 nan 8.230 nan 0.000 0.445 36 S N -1.008 114.704 115.700 0.020 0.000 2.600 36 S HA 0.465 4.934 4.470 -0.002 0.000 0.300 36 S C -0.618 173.990 174.600 0.014 0.000 1.087 36 S CA -0.565 57.645 58.200 0.017 0.000 0.965 36 S CB 1.647 64.852 63.200 0.009 0.000 1.089 36 S HN 0.289 nan 8.310 nan 0.000 0.496 37 E N 1.800 122.008 120.200 0.013 0.000 3.386 37 E HA 0.207 4.556 4.350 -0.002 0.000 0.236 37 E C -1.629 174.976 176.600 0.007 0.000 1.227 37 E CA -0.433 55.973 56.400 0.010 0.000 0.970 37 E CB 0.156 29.864 29.700 0.013 0.000 1.343 37 E HN 0.430 nan 8.360 nan 0.000 0.397 38 D N 1.918 122.321 120.400 0.005 0.000 2.316 38 D HA 0.069 4.707 4.640 -0.002 0.000 0.245 38 D C -0.075 176.226 176.300 0.002 0.000 1.171 38 D CA -0.026 53.976 54.000 0.003 0.000 0.856 38 D CB 1.435 42.237 40.800 0.002 0.000 1.090 38 D HN 0.233 nan 8.370 nan 0.000 0.476 39 T N 0.044 114.599 114.554 0.002 0.000 2.723 39 T HA 0.418 4.766 4.350 -0.002 0.000 0.297 39 T C 0.819 175.518 174.700 -0.000 0.000 0.925 39 T CA -0.962 61.139 62.100 0.001 0.000 1.030 39 T CB -0.348 68.521 68.868 0.001 0.000 0.905 39 T HN 0.318 nan 8.240 nan 0.000 0.502 40 I N 1.831 122.400 120.570 -0.001 0.000 2.648 40 I HA 0.311 4.480 4.170 -0.002 0.000 0.284 40 I C -2.180 173.937 176.117 -0.002 0.000 1.153 40 I CA -2.584 58.715 61.300 -0.001 0.000 1.426 40 I CB -0.604 37.395 38.000 -0.002 0.000 1.381 40 I HN 0.282 nan 8.210 nan 0.000 0.571 41 P HA -0.093 nan 4.420 nan 0.000 0.235 41 P C 0.987 178.286 177.300 -0.002 0.000 1.068 41 P CA 1.623 64.722 63.100 -0.001 0.000 0.934 41 P CB -0.134 31.565 31.700 -0.001 0.000 0.863 42 G N 2.567 111.366 108.800 -0.001 0.000 2.454 42 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.225 42 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.225 42 G C 0.469 175.368 174.900 -0.002 0.000 1.138 42 G CA 0.107 45.206 45.100 -0.001 0.000 0.667 42 G HN 0.541 nan 8.290 nan 0.000 0.512 43 T N 1.930 116.482 114.554 -0.002 0.000 2.737 43 T HA 0.389 4.738 4.350 -0.002 0.000 0.296 43 T C 1.244 175.943 174.700 -0.002 0.000 0.922 43 T CA 0.299 62.398 62.100 -0.003 0.000 1.079 43 T CB 1.075 69.941 68.868 -0.003 0.000 0.892 43 T HN 0.284 nan 8.240 nan 0.000 0.514 44 N N 2.951 121.650 118.700 -0.002 0.000 2.364 44 N HA -0.082 4.657 4.740 -0.002 0.000 0.183 44 N C 0.688 176.196 175.510 -0.002 0.000 1.022 44 N CA 0.527 53.576 53.050 -0.002 0.000 0.883 44 N CB 0.066 38.551 38.487 -0.002 0.000 0.965 44 N HN 0.677 nan 8.380 nan 0.000 0.438 45 E N 0.818 121.017 120.200 -0.003 0.000 2.292 45 E HA -0.009 4.340 4.350 -0.002 0.000 0.265 45 E C -0.067 176.531 176.600 -0.003 0.000 1.093 45 E CA -0.005 56.393 56.400 -0.004 0.000 0.922 45 E CB 0.269 29.966 29.700 -0.004 0.000 1.001 45 E HN 0.305 nan 8.360 nan 0.000 0.444 46 T N -0.197 114.355 114.554 -0.003 0.000 2.923 46 T HA 0.531 4.880 4.350 -0.002 0.000 0.281 46 T C -0.206 174.492 174.700 -0.003 0.000 0.995 46 T CA -0.878 61.221 62.100 -0.003 0.000 0.985 46 T CB 1.514 70.381 68.868 -0.001 0.000 1.114 46 T HN 0.086 nan 8.240 nan 0.000 0.548 47 V N 1.772 121.685 119.914 -0.003 0.000 2.409 47 V HA 0.437 4.555 4.120 -0.002 0.000 0.290 47 V C -0.319 175.773 176.094 -0.002 0.000 1.017 47 V CA -0.893 61.405 62.300 -0.003 0.000 0.841 47 V CB 1.226 33.047 31.823 -0.003 0.000 1.003 47 V HN 0.854 nan 8.190 nan 0.000 0.426 48 K N 2.637 123.034 120.400 -0.004 0.000 2.213 48 K HA 0.558 4.877 4.320 -0.002 0.000 0.270 48 K C -0.194 176.402 176.600 -0.006 0.000 1.002 48 K CA -0.435 55.850 56.287 -0.003 0.000 0.868 48 K CB 1.513 34.010 32.500 -0.006 0.000 1.093 48 K HN 0.627 nan 8.250 nan 0.000 0.454 49 T N 4.062 118.614 114.554 -0.004 0.000 2.727 49 T HA 0.242 4.591 4.350 -0.002 0.000 0.298 49 T C 0.468 175.159 174.700 -0.015 0.000 0.942 49 T CA -0.639 61.455 62.100 -0.010 0.000 0.997 49 T CB 0.101 68.963 68.868 -0.009 0.000 0.917 49 T HN 0.275 nan 8.240 nan 0.000 0.487 50 L N 2.993 124.200 121.223 -0.027 0.000 2.452 50 L HA 0.325 4.663 4.340 -0.002 0.000 0.267 50 L C 0.348 177.176 176.870 -0.069 0.000 1.188 50 L CA -0.916 53.899 54.840 -0.043 0.000 0.821 50 L CB 0.340 42.362 42.059 -0.061 0.000 1.102 50 L HN 0.442 nan 8.230 nan 0.000 0.470 51 L N 5.138 126.305 121.223 -0.092 0.000 2.290 51 L HA 0.436 4.774 4.340 -0.002 0.000 0.284 51 L C -2.291 174.439 176.870 -0.234 0.000 1.078 51 L CA -1.424 53.316 54.840 -0.167 0.000 0.815 51 L CB 0.722 42.642 42.059 -0.231 0.000 1.162 51 L HN 0.260 nan 8.230 nan 0.000 0.435 52 P HA 0.165 nan 4.420 nan 0.000 0.277 52 P C -1.398 175.789 177.300 -0.188 0.000 1.240 52 P CA -0.177 62.820 63.100 -0.171 0.000 0.798 52 P CB 0.249 31.911 31.700 -0.063 0.000 0.979 53 Y N -0.046 120.240 120.300 -0.024 0.000 2.597 53 Y HA 0.217 4.766 4.550 -0.002 0.000 0.336 53 Y C 2.165 178.068 175.900 0.004 0.000 1.216 53 Y CA 1.038 59.132 58.100 -0.011 0.000 1.463 53 Y CB -0.261 38.200 38.460 0.002 0.000 1.303 53 Y HN 0.513 nan 8.280 nan 0.000 0.576 54 G N 0.652 109.574 108.800 0.202 0.000 2.551 54 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.216 54 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.216 54 G C -0.098 174.896 174.900 0.156 0.000 1.137 54 G CA 0.121 45.306 45.100 0.142 0.000 0.798 54 G HN 0.444 nan 8.290 nan 0.000 0.536 55 S N -0.401 115.423 115.700 0.207 0.000 2.779 55 S HA 0.569 5.037 4.470 -0.002 0.000 0.293 55 S C -1.034 173.635 174.600 0.115 0.000 1.150 55 S CA -0.412 57.891 58.200 0.171 0.000 1.057 55 S CB 2.282 65.644 63.200 0.271 0.000 1.021 55 S HN 0.006 nan 8.310 nan 0.000 0.485 56 V N 4.841 124.806 119.914 0.085 0.000 2.638 56 V HA 0.551 4.670 4.120 -0.002 0.000 0.306 56 V C -0.861 175.263 176.094 0.050 0.000 1.052 56 V CA -0.705 61.623 62.300 0.047 0.000 0.885 56 V CB 1.823 33.682 31.823 0.061 0.000 0.999 56 V HN 0.712 nan 8.190 nan 0.000 0.424 57 I N 3.677 124.269 120.570 0.037 0.000 2.404 57 I HA 0.438 4.606 4.170 -0.002 0.000 0.293 57 I C -0.139 175.998 176.117 0.034 0.000 0.992 57 I CA -0.542 60.794 61.300 0.060 0.000 1.149 57 I CB 1.847 39.904 38.000 0.094 0.000 1.315 57 I HN 0.670 nan 8.210 nan 0.000 0.446 58 N N 5.664 124.380 118.700 0.027 0.000 2.437 58 N HA 0.271 5.009 4.740 -0.002 0.000 0.259 58 N C -1.112 174.354 175.510 -0.073 0.000 0.983 58 N CA -0.454 52.551 53.050 -0.075 0.000 0.937 58 N CB 1.229 39.662 38.487 -0.090 0.000 1.122 58 N HN 0.437 nan 8.380 nan 0.000 0.499 59 Y N 3.016 123.164 120.300 -0.253 0.000 2.369 59 Y HA 0.320 4.869 4.550 -0.002 0.000 0.337 59 Y C -1.178 174.431 175.900 -0.486 0.000 0.961 59 Y CA -0.830 57.142 58.100 -0.212 0.000 1.186 59 Y CB 0.305 38.727 38.460 -0.065 0.000 1.139 59 Y HN 0.480 nan 8.280 nan 0.000 0.494 60 Y N 4.775 124.590 120.300 -0.808 0.000 2.383 60 Y HA 0.553 5.102 4.550 -0.002 0.000 0.344 60 Y C 0.752 175.932 175.900 -1.200 0.000 0.986 60 Y CA -0.053 57.372 58.100 -1.125 0.000 1.175 60 Y CB 1.233 38.693 38.460 -1.667 0.000 1.152 60 Y HN 0.757 nan 8.280 nan 0.000 0.511 61 G N 1.824 109.987 108.800 -1.061 0.000 2.816 61 G HA2 0.543 4.502 3.960 -0.002 0.000 0.288 61 G HA3 0.543 4.502 3.960 -0.002 0.000 0.288 61 G C -2.420 172.414 174.900 -0.109 0.000 1.334 61 G CA -0.796 43.918 45.100 -0.644 0.000 0.978 61 G HN 0.422 nan 8.290 nan 0.000 0.493 62 Y N -0.426 119.962 120.300 0.147 0.000 2.348 62 Y HA 0.456 5.005 4.550 -0.002 0.000 0.321 62 Y C -1.131 174.928 175.900 0.266 0.000 1.163 62 Y CA -0.743 57.517 58.100 0.267 0.000 1.070 62 Y CB 1.957 40.531 38.460 0.190 0.000 1.250 62 Y HN 0.420 nan 8.280 nan 0.000 0.425 63 V N 7.292 127.101 119.914 -0.174 0.000 2.333 63 V HA 0.334 4.452 4.120 -0.002 0.000 0.274 63 V C -0.208 175.649 176.094 -0.395 0.000 1.028 63 V CA -0.983 61.172 62.300 -0.241 0.000 0.851 63 V CB 0.939 32.498 31.823 -0.439 0.000 1.000 63 V HN 0.588 nan 8.190 nan 0.000 0.456 64 K N 6.272 126.621 120.400 -0.085 0.000 2.258 64 K HA 0.299 4.618 4.320 -0.002 0.000 0.264 64 K C -2.393 174.169 176.600 -0.063 0.000 1.007 64 K CA -1.484 54.830 56.287 0.044 0.000 0.941 64 K CB 0.544 33.138 32.500 0.156 0.000 0.966 64 K HN 0.359 nan 8.250 nan 0.000 0.480 65 P HA -0.004 nan 4.420 nan 0.000 0.271 65 P C 0.547 177.837 177.300 -0.016 0.000 1.216 65 P CA 0.323 63.393 63.100 -0.050 0.000 0.771 65 P CB 0.488 32.183 31.700 -0.007 0.000 0.864 66 G N 1.720 110.506 108.800 -0.024 0.000 2.175 66 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.265 66 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.265 66 G C 0.255 175.160 174.900 0.008 0.000 0.979 66 G CA 0.367 45.464 45.100 -0.004 0.000 0.663 66 G HN 0.777 nan 8.290 nan 0.000 0.533 67 Q N 0.537 120.343 119.800 0.010 0.000 2.311 67 Q HA 0.557 4.895 4.340 -0.002 0.000 0.272 67 Q C 0.864 176.911 176.000 0.080 0.000 1.012 67 Q CA 0.154 55.982 55.803 0.042 0.000 0.891 67 Q CB 0.478 29.234 28.738 0.032 0.000 1.201 67 Q HN 1.042 nan 8.270 nan 0.000 0.391 68 A N 6.345 129.189 122.820 0.041 0.000 2.498 68 A HA 0.313 4.632 4.320 -0.002 0.000 0.239 68 A C -2.110 175.431 177.584 -0.071 0.000 1.068 68 A CA -1.122 50.901 52.037 -0.022 0.000 0.766 68 A CB -0.239 18.732 19.000 -0.048 0.000 1.003 68 A HN 0.711 nan 8.150 nan 0.000 0.497 69 P HA 0.082 nan 4.420 nan 0.000 0.269 69 P C -0.286 176.642 177.300 -0.620 0.000 1.209 69 P CA -0.184 62.435 63.100 -0.801 0.000 0.776 69 P CB 0.645 31.875 31.700 -0.783 0.000 0.876 70 D N 0.563 120.460 120.400 -0.839 0.000 2.219 70 D HA 0.019 4.657 4.640 -0.002 0.000 0.205 70 D C 1.288 177.092 176.300 -0.828 0.000 0.970 70 D CA 1.432 54.970 54.000 -0.770 0.000 0.851 70 D CB 0.046 40.225 40.800 -1.034 0.000 0.943 70 D HN 0.618 nan 8.370 nan 0.000 0.488 71 G N -0.918 107.345 108.800 -0.894 0.000 2.554 71 G HA2 0.459 4.418 3.960 -0.002 0.000 0.306 71 G HA3 0.459 4.418 3.960 -0.002 0.000 0.306 71 G C -1.893 172.736 174.900 -0.452 0.000 1.320 71 G CA -0.595 44.210 45.100 -0.492 0.000 0.800 71 G HN -0.045 nan 8.290 nan 0.000 0.481 72 L N 0.458 121.510 121.223 -0.286 0.000 2.346 72 L HA 0.766 5.105 4.340 -0.002 0.000 0.276 72 L C -0.388 176.317 176.870 -0.275 0.000 1.006 72 L CA -0.813 53.853 54.840 -0.290 0.000 0.817 72 L CB 1.409 43.339 42.059 -0.215 0.000 1.272 72 L HN 0.329 nan 8.230 nan 0.000 0.421 73 V N 2.016 121.702 119.914 -0.379 0.000 2.680 73 V HA 0.343 4.462 4.120 -0.002 0.000 0.309 73 V C -0.044 175.769 176.094 -0.469 0.000 1.052 73 V CA -0.587 61.433 62.300 -0.466 0.000 0.908 73 V CB 1.870 33.239 31.823 -0.756 0.000 1.001 73 V HN 0.890 nan 8.190 nan 0.000 0.431 74 D N 3.047 123.237 120.400 -0.348 0.000 2.708 74 D HA -0.167 4.472 4.640 -0.002 0.000 0.236 74 D C 1.172 177.400 176.300 -0.121 0.000 1.146 74 D CA 2.149 56.043 54.000 -0.176 0.000 0.662 74 D CB -1.025 39.638 40.800 -0.229 0.000 1.059 74 D HN 1.446 nan 8.370 nan 0.000 0.428 75 G N 0.757 109.488 108.800 -0.115 0.000 2.990 75 G HA2 -0.445 3.514 3.960 -0.002 0.000 0.225 75 G HA3 -0.445 3.514 3.960 -0.002 0.000 0.225 75 G C 0.729 175.559 174.900 -0.117 0.000 1.304 75 G CA 0.988 46.035 45.100 -0.088 0.000 0.816 75 G HN 1.061 nan 8.290 nan 0.000 0.528 76 N N -0.347 118.268 118.700 -0.141 0.000 2.082 76 N HA 0.221 4.960 4.740 -0.002 0.000 0.228 76 N C 0.117 175.513 175.510 -0.189 0.000 1.341 76 N CA 0.074 53.041 53.050 -0.140 0.000 0.873 76 N CB 0.337 38.771 38.487 -0.088 0.000 1.137 76 N HN 0.531 nan 8.380 nan 0.000 0.505 77 K N 1.208 121.447 120.400 -0.267 0.000 2.201 77 K HA 0.249 4.568 4.320 -0.002 0.000 0.278 77 K C -0.436 175.927 176.600 -0.395 0.000 1.027 77 K CA -0.499 55.589 56.287 -0.333 0.000 0.909 77 K CB 1.632 33.861 32.500 -0.451 0.000 1.062 77 K HN 0.072 nan 8.250 nan 0.000 0.465 78 K N 1.876 122.052 120.400 -0.374 0.000 2.402 78 K HA 0.133 4.452 4.320 -0.002 0.000 0.285 78 K C -0.258 175.946 176.600 -0.660 0.000 1.054 78 K CA -0.194 55.800 56.287 -0.487 0.000 1.001 78 K CB 0.755 33.044 32.500 -0.352 0.000 0.946 78 K HN 0.594 nan 8.250 nan 0.000 0.473 79 A N 3.787 126.102 122.820 -0.842 0.000 2.320 79 A HA 0.661 4.980 4.320 -0.002 0.000 0.334 79 A C -1.347 175.413 177.584 -1.374 0.000 1.147 79 A CA -0.606 50.902 52.037 -0.881 0.000 0.820 79 A CB 0.576 19.220 19.000 -0.593 0.000 1.218 79 A HN 0.617 nan 8.150 nan 0.000 0.482 80 Y N -0.536 119.160 120.300 -1.008 0.000 2.512 80 Y HA 0.600 5.149 4.550 -0.001 0.000 0.348 80 Y C -1.124 174.375 175.900 -0.668 0.000 0.990 80 Y CA -0.460 57.034 58.100 -1.010 0.000 1.033 80 Y CB 1.917 39.663 38.460 -1.191 0.000 1.259 80 Y HN 0.573 nan 8.280 nan 0.000 0.461 81 Y N 2.329 122.494 120.300 -0.225 0.000 2.393 81 Y HA 0.661 5.210 4.550 -0.002 0.000 0.341 81 Y C -0.579 175.231 175.900 -0.150 0.000 0.988 81 Y CA -1.910 56.042 58.100 -0.247 0.000 1.078 81 Y CB 1.351 39.587 38.460 -0.374 0.000 1.203 81 Y HN 0.387 nan 8.280 nan 0.000 0.453 82 L N 3.362 124.558 121.223 -0.045 0.000 2.342 82 L HA 0.567 4.905 4.340 -0.002 0.000 0.271 82 L C -1.358 175.309 176.870 -0.338 0.000 1.008 82 L CA -1.103 53.664 54.840 -0.122 0.000 0.818 82 L CB 2.008 44.023 42.059 -0.074 0.000 1.296 82 L HN 0.502 nan 8.230 nan 0.000 0.427 83 Y N 0.997 121.322 120.300 0.042 0.000 2.364 83 Y HA 0.601 5.150 4.550 -0.002 0.000 0.340 83 Y C -0.271 175.688 175.900 0.100 0.000 0.975 83 Y CA -0.862 57.286 58.100 0.081 0.000 1.089 83 Y CB 2.159 40.682 38.460 0.105 0.000 1.192 83 Y HN 0.080 nan 8.280 nan 0.000 0.454 84 V N 3.094 123.176 119.914 0.281 0.000 2.588 84 V HA 0.239 4.358 4.120 -0.002 0.000 0.304 84 V C -1.114 175.196 176.094 0.360 0.000 1.042 84 V CA -1.176 61.269 62.300 0.242 0.000 0.877 84 V CB 1.997 33.889 31.823 0.115 0.000 0.996 84 V HN 0.841 nan 8.190 nan 0.000 0.425 85 W N 6.866 128.256 121.300 0.149 0.000 2.329 85 W HA 0.636 5.295 4.660 -0.002 0.000 0.312 85 W C -1.519 175.083 176.519 0.138 0.000 1.054 85 W CA -0.774 56.660 57.345 0.148 0.000 1.245 85 W CB 1.399 30.924 29.460 0.108 0.000 1.255 85 W HN 0.461 nan 8.180 nan 0.000 0.436 86 I N 9.941 130.236 120.570 -0.458 0.000 2.330 86 I HA 0.166 4.335 4.170 -0.002 0.000 0.286 86 I C -1.282 174.464 176.117 -0.618 0.000 1.025 86 I CA -1.972 59.115 61.300 -0.356 0.000 1.197 86 I CB 1.940 39.824 38.000 -0.194 0.000 1.358 86 I HN 0.240 nan 8.210 nan 0.000 0.467 87 P HA 0.101 nan 4.420 nan 0.000 0.226 87 P C 0.268 177.557 177.300 -0.018 0.000 1.161 87 P CA 0.551 63.569 63.100 -0.137 0.000 0.804 87 P CB 0.762 32.554 31.700 0.154 0.000 0.829 88 A N 0.021 122.869 122.820 0.048 0.000 2.387 88 A HA 0.605 4.924 4.320 -0.002 0.000 0.303 88 A C -0.206 177.418 177.584 0.065 0.000 1.145 88 A CA -0.636 51.464 52.037 0.106 0.000 0.801 88 A CB 1.223 20.358 19.000 0.224 0.000 1.342 88 A HN -0.065 nan 8.150 nan 0.000 0.440 89 V N -0.200 119.754 119.914 0.067 0.000 2.811 89 V HA 0.631 4.749 4.120 -0.002 0.000 0.302 89 V C 0.065 176.140 176.094 -0.033 0.000 1.063 89 V CA -0.053 62.255 62.300 0.014 0.000 1.088 89 V CB -0.089 31.750 31.823 0.027 0.000 0.982 89 V HN 0.979 nan 8.190 nan 0.000 0.485 90 I N 1.452 121.939 120.570 -0.138 0.000 3.002 90 I HA 0.888 5.057 4.170 -0.002 0.000 0.310 90 I C 0.885 176.914 176.117 -0.148 0.000 1.087 90 I CA -0.712 60.411 61.300 -0.295 0.000 1.017 90 I CB 1.978 39.674 38.000 -0.507 0.000 1.226 90 I HN 0.661 nan 8.210 nan 0.000 0.443 91 A N 1.776 124.516 122.820 -0.132 0.000 1.984 91 A HA 0.256 4.575 4.320 -0.002 0.000 0.214 91 A C 0.776 178.405 177.584 0.075 0.000 1.173 91 A CA 1.060 53.098 52.037 0.001 0.000 0.673 91 A CB -0.132 18.881 19.000 0.022 0.000 0.830 91 A HN 0.913 nan 8.150 nan 0.000 0.453 95 V N 1.953 121.791 119.914 -0.126 0.000 2.525 95 V HA 0.721 4.840 4.120 -0.002 0.000 0.299 95 V C 0.299 176.364 176.094 -0.048 0.000 1.034 95 V CA -0.801 61.438 62.300 -0.101 0.000 0.863 95 V CB 1.529 33.294 31.823 -0.096 0.000 0.999 95 V HN 0.977 nan 8.190 nan 0.000 0.423 99 S N 5.582 121.159 115.700 -0.205 0.000 2.537 99 S HA 0.786 5.255 4.470 -0.002 0.000 0.271 99 S C -3.022 171.441 174.600 -0.228 0.000 1.148 99 S CA -0.915 57.116 58.200 -0.282 0.000 0.868 99 S CB 2.417 65.114 63.200 -0.840 0.000 1.115 99 S HN 0.419 nan 8.310 nan 0.000 0.461 100 P HA 0.367 nan 4.420 nan 0.000 0.289 100 P C 0.792 178.150 177.300 0.097 0.000 1.299 100 P CA -0.078 63.045 63.100 0.037 0.000 0.766 100 P CB 0.384 32.134 31.700 0.083 0.000 1.226 101 T N -5.592 109.080 114.554 0.196 0.000 3.000 101 T HA 0.382 4.731 4.350 -0.002 0.000 0.248 101 T C 1.031 175.844 174.700 0.189 0.000 1.034 101 T CA 0.649 62.894 62.100 0.242 0.000 1.060 101 T CB -0.945 68.192 68.868 0.448 0.000 0.983 101 T HN 0.841 nan 8.240 nan 0.000 0.482 102 G N 1.458 110.346 108.800 0.146 0.000 2.749 102 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.242 102 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.242 102 G C -0.719 174.222 174.900 0.068 0.000 1.364 102 G CA -0.437 44.713 45.100 0.084 0.000 0.888 102 G HN 0.509 nan 8.290 nan 0.000 0.566 103 E N -0.238 119.963 120.200 0.002 0.000 2.366 103 E HA 0.398 4.747 4.350 -0.002 0.000 0.266 103 E C 1.458 178.056 176.600 -0.004 0.000 1.051 103 E CA 0.388 56.763 56.400 -0.041 0.000 0.884 103 E CB 1.048 30.707 29.700 -0.069 0.000 1.006 103 E HN 0.843 nan 8.360 nan 0.000 0.417 104 I N -0.948 119.608 120.570 -0.024 0.000 4.240 104 I HA 0.351 4.520 4.170 -0.002 0.000 0.331 104 I C 0.926 176.997 176.117 -0.076 0.000 1.381 104 I CA 0.098 61.355 61.300 -0.072 0.000 1.136 104 I CB 0.441 38.298 38.000 -0.239 0.000 1.137 104 I HN 0.599 nan 8.210 nan 0.000 0.411 105 G N 2.276 111.040 108.800 -0.061 0.000 2.569 105 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.259 105 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.259 105 G C -0.245 174.620 174.900 -0.059 0.000 1.263 105 G CA 0.387 45.455 45.100 -0.053 0.000 0.928 105 G HN 0.688 nan 8.290 nan 0.000 0.572 106 E N 1.714 121.886 120.200 -0.046 0.000 2.351 106 E HA 0.398 4.747 4.350 -0.002 0.000 0.266 106 E C -1.746 174.822 176.600 -0.055 0.000 1.031 106 E CA -1.111 55.264 56.400 -0.041 0.000 0.911 106 E CB 0.292 29.977 29.700 -0.026 0.000 0.986 106 E HN 0.299 nan 8.360 nan 0.000 0.446 107 P HA 0.101 nan 4.420 nan 0.000 0.269 107 P C -0.218 177.067 177.300 -0.025 0.000 1.209 107 P CA -0.268 62.788 63.100 -0.073 0.000 0.776 107 P CB 0.963 32.623 31.700 -0.068 0.000 0.876 108 G N 0.898 109.695 108.800 -0.005 0.000 2.543 108 G HA2 0.095 4.054 3.960 -0.002 0.000 0.290 108 G HA3 0.095 4.054 3.960 -0.002 0.000 0.290 108 G C 0.342 175.259 174.900 0.029 0.000 1.310 108 G CA -0.421 44.688 45.100 0.015 0.000 1.025 108 G HN 0.318 nan 8.290 nan 0.000 0.502 109 D N -0.303 120.116 120.400 0.031 0.000 2.182 109 D HA -0.056 4.583 4.640 -0.002 0.000 0.201 109 D C 2.385 178.715 176.300 0.051 0.000 0.986 109 D CA 1.507 55.529 54.000 0.037 0.000 0.847 109 D CB -0.148 40.671 40.800 0.033 0.000 0.942 109 D HN 0.413 nan 8.370 nan 0.000 0.467 110 G N -0.514 108.320 108.800 0.057 0.000 2.985 110 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.209 110 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.209 110 G C -0.108 174.843 174.900 0.086 0.000 1.165 110 G CA -0.176 44.965 45.100 0.069 0.000 0.776 110 G HN 0.068 nan 8.290 nan 0.000 0.541 111 D N 0.073 120.526 120.400 0.089 0.000 2.248 111 D HA 0.588 5.227 4.640 -0.002 0.000 0.246 111 D C -0.343 176.006 176.300 0.082 0.000 1.027 111 D CA -0.181 53.893 54.000 0.123 0.000 0.853 111 D CB 2.421 43.295 40.800 0.124 0.000 1.243 111 D HN -0.054 nan 8.370 nan 0.000 0.462 112 L N 0.716 121.981 121.223 0.070 0.000 2.386 112 L HA 0.575 4.914 4.340 -0.002 0.000 0.271 112 L C -0.795 175.939 176.870 -0.225 0.000 0.993 112 L CA -1.111 53.721 54.840 -0.013 0.000 0.819 112 L CB 2.390 44.510 42.059 0.102 0.000 1.294 112 L HN -0.010 nan 8.230 nan 0.000 0.414 113 V N 1.360 121.142 119.914 -0.219 0.000 2.407 113 V HA 0.246 4.365 4.120 -0.002 0.000 0.291 113 V C 0.346 176.311 176.094 -0.216 0.000 1.018 113 V CA -0.499 61.615 62.300 -0.310 0.000 0.842 113 V CB 1.663 33.402 31.823 -0.140 0.000 0.996 113 V HN 0.862 nan 8.190 nan 0.000 0.426 114 S N 2.864 118.348 115.700 -0.359 0.000 2.550 114 S HA -0.067 4.402 4.470 -0.002 0.000 0.285 114 S C 1.163 175.817 174.600 0.089 0.000 1.326 114 S CA 0.027 58.179 58.200 -0.080 0.000 1.037 114 S CB 0.400 63.582 63.200 -0.031 0.000 0.838 114 S HN 0.808 nan 8.310 nan 0.000 0.519 115 D N 2.988 123.463 120.400 0.125 0.000 2.097 115 D HA -0.052 4.587 4.640 -0.002 0.000 0.195 115 D C 2.185 178.543 176.300 0.097 0.000 0.989 115 D CA 1.676 55.742 54.000 0.110 0.000 0.827 115 D CB -0.780 40.090 40.800 0.117 0.000 0.966 115 D HN 0.638 nan 8.370 nan 0.000 0.456 116 A N 0.332 123.232 122.820 0.133 0.000 1.948 116 A HA -0.215 4.104 4.320 -0.002 0.000 0.220 116 A C 2.142 179.756 177.584 0.051 0.000 1.177 116 A CA 1.234 53.349 52.037 0.130 0.000 0.636 116 A CB -1.058 18.099 19.000 0.263 0.000 0.815 116 A HN 0.302 nan 8.150 nan 0.000 0.449 117 F N 0.421 120.361 119.950 -0.018 0.000 2.186 117 F HA -0.095 4.430 4.527 -0.002 0.000 0.299 117 F C 2.177 177.895 175.800 -0.137 0.000 1.090 117 F CA 1.934 59.887 58.000 -0.079 0.000 1.307 117 F CB -0.073 38.885 39.000 -0.071 0.000 1.019 117 F HN 0.111 nan 8.300 nan 0.000 0.489 118 K N 0.242 120.671 120.400 0.049 0.000 2.002 118 K HA -0.146 4.173 4.320 -0.002 0.000 0.209 118 K C 2.270 178.768 176.600 -0.170 0.000 1.048 118 K CA 1.363 57.618 56.287 -0.054 0.000 0.930 118 K CB -0.657 31.856 32.500 0.021 0.000 0.714 118 K HN 0.320 nan 8.250 nan 0.000 0.438 119 A N 1.550 124.288 122.820 -0.136 0.000 2.070 119 A HA 0.031 4.349 4.320 -0.002 0.000 0.220 119 A C 1.163 178.595 177.584 -0.254 0.000 1.159 119 A CA 0.951 52.900 52.037 -0.148 0.000 0.656 119 A CB -0.464 18.485 19.000 -0.085 0.000 0.800 119 A HN 0.346 nan 8.150 nan 0.000 0.453 120 A N 0.901 123.465 122.820 -0.426 0.000 2.511 120 A HA 0.450 4.768 4.320 -0.002 0.000 0.242 120 A C 0.929 178.260 177.584 -0.422 0.000 1.069 120 A CA 0.411 52.082 52.037 -0.609 0.000 0.763 120 A CB -0.443 17.873 19.000 -1.141 0.000 1.001 120 A HN 0.792 nan 8.150 nan 0.000 0.498 121 T N 1.042 115.417 114.554 -0.299 0.000 2.868 121 T HA 0.366 4.715 4.350 -0.002 0.000 0.292 121 T C -1.824 172.766 174.700 -0.183 0.000 1.028 121 T CA -1.189 60.795 62.100 -0.194 0.000 1.059 121 T CB 0.627 69.426 68.868 -0.114 0.000 0.991 121 T HN 0.345 nan 8.240 nan 0.000 0.531 122 P HA -0.133 nan 4.420 nan 0.000 0.216 122 P C 1.499 178.766 177.300 -0.055 0.000 1.153 122 P CA 1.248 64.285 63.100 -0.104 0.000 0.858 122 P CB 0.079 31.733 31.700 -0.077 0.000 0.789 123 E N -0.027 120.151 120.200 -0.037 0.000 2.058 123 E HA -0.252 4.096 4.350 -0.002 0.000 0.194 123 E C 1.928 178.550 176.600 0.038 0.000 0.997 123 E CA 1.349 57.749 56.400 -0.001 0.000 0.801 123 E CB -0.317 29.384 29.700 0.002 0.000 0.746 123 E HN 0.246 nan 8.360 nan 0.000 0.450 124 E N 0.098 120.318 120.200 0.034 0.000 2.118 124 E HA -0.190 4.158 4.350 -0.002 0.000 0.195 124 E C 2.006 178.759 176.600 0.255 0.000 0.992 124 E CA 1.149 57.634 56.400 0.143 0.000 0.804 124 E CB 0.065 29.785 29.700 0.033 0.000 0.741 124 E HN 0.161 nan 8.360 nan 0.000 0.458 125 K N 0.179 120.634 120.400 0.092 0.000 2.288 125 K HA 0.030 4.348 4.320 -0.002 0.000 0.201 125 K C 0.706 177.386 176.600 0.133 0.000 1.048 125 K CA 0.235 56.593 56.287 0.117 0.000 0.956 125 K CB 0.312 32.758 32.500 -0.091 0.000 0.746 125 K HN -0.056 nan 8.250 nan 0.000 0.461 129 H N -0.647 118.504 119.070 0.135 0.000 2.916 129 H HA 0.221 4.776 4.556 -0.002 0.000 0.229 129 H C -0.315 175.249 175.328 0.394 0.000 0.917 129 H CA 0.508 56.708 56.048 0.254 0.000 1.048 129 H CB 1.060 31.012 29.762 0.318 0.000 1.417 129 H HN 0.574 nan 8.280 nan 0.000 0.445 130 W N 0.225 121.675 121.300 0.249 0.000 3.042 130 W HA 0.397 5.057 4.660 -0.001 0.000 0.342 130 W C -0.607 176.099 176.519 0.311 0.000 1.240 130 W CA -1.173 56.324 57.345 0.254 0.000 1.166 130 W CB 0.134 29.712 29.460 0.197 0.000 1.469 130 W HN -0.092 nan 8.180 nan 0.000 0.579 131 F N -0.484 119.535 119.950 0.115 0.000 2.754 131 F HA 0.368 4.893 4.527 -0.002 0.000 0.316 131 F C -0.228 175.635 175.800 0.106 0.000 0.959 131 F CA 0.033 58.012 58.000 -0.036 0.000 1.148 131 F CB 0.320 39.330 39.000 0.016 0.000 0.951 131 F HN 0.180 nan 8.300 nan 0.000 0.625 132 D N 2.078 122.209 120.400 -0.448 0.000 2.349 132 D HA 0.295 4.934 4.640 -0.002 0.000 0.232 132 D C -0.999 175.443 176.300 0.237 0.000 1.071 132 D CA 0.001 53.777 54.000 -0.373 0.000 0.832 132 D CB 1.759 42.223 40.800 -0.561 0.000 1.086 132 D HN 0.114 nan 8.370 nan 0.000 0.504 133 T N 4.059 118.757 114.554 0.242 0.000 2.795 133 T HA 0.188 4.537 4.350 -0.002 0.000 0.282 133 T C -0.490 174.363 174.700 0.256 0.000 0.980 133 T CA -0.739 61.555 62.100 0.323 0.000 1.012 133 T CB 0.843 69.927 68.868 0.361 0.000 0.936 133 T HN 0.322 nan 8.240 nan 0.000 0.457 134 W N 5.723 127.009 121.300 -0.023 0.000 2.316 134 W HA 0.575 5.234 4.660 -0.002 0.000 0.308 134 W C -1.677 174.812 176.519 -0.050 0.000 1.106 134 W CA -2.010 55.282 57.345 -0.089 0.000 1.262 134 W CB -0.302 29.013 29.460 -0.242 0.000 1.233 134 W HN 0.518 nan 8.180 nan 0.000 0.447 135 I N 7.329 128.122 120.570 0.371 0.000 2.406 135 I HA 0.404 4.573 4.170 -0.002 0.000 0.290 135 I C 0.098 176.326 176.117 0.186 0.000 0.999 135 I CA -0.939 60.494 61.300 0.221 0.000 1.124 135 I CB 1.948 40.005 38.000 0.096 0.000 1.289 135 I HN 0.293 nan 8.210 nan 0.000 0.441 136 R N 5.675 126.235 120.500 0.101 0.000 2.599 136 R HA 0.793 5.132 4.340 -0.002 0.000 0.295 136 R C -1.907 174.325 176.300 -0.114 0.000 0.963 136 R CA -0.516 55.556 56.100 -0.047 0.000 0.883 136 R CB 2.072 32.356 30.300 -0.025 0.000 1.171 136 R HN 0.444 nan 8.270 nan 0.000 0.450 137 V N 3.461 123.258 119.914 -0.195 0.000 2.540 137 V HA 0.442 4.560 4.120 -0.002 0.000 0.302 137 V C -0.799 175.224 176.094 -0.118 0.000 1.035 137 V CA -0.725 61.504 62.300 -0.118 0.000 0.873 137 V CB 1.792 33.573 31.823 -0.071 0.000 0.992 137 V HN 0.849 nan 8.190 nan 0.000 0.428 138 E N 2.894 123.078 120.200 -0.027 0.000 2.275 138 E HA 0.534 4.883 4.350 -0.002 0.000 0.270 138 E C -0.621 175.979 176.600 0.000 0.000 0.882 138 E CA -0.838 55.572 56.400 0.016 0.000 0.758 138 E CB 3.019 32.721 29.700 0.003 0.000 1.195 138 E HN 0.604 nan 8.360 nan 0.000 0.419 142 A N 2.300 125.144 122.820 0.039 0.000 2.457 142 A HA 0.775 5.094 4.320 -0.002 0.000 0.283 142 A C 0.074 177.757 177.584 0.164 0.000 1.166 142 A CA -0.785 51.314 52.037 0.104 0.000 0.740 142 A CB 0.467 19.559 19.000 0.154 0.000 1.181 142 A HN 0.713 nan 8.150 nan 0.000 0.446 146 D N 0.541 120.816 120.400 -0.209 0.000 2.228 146 D HA -0.200 4.439 4.640 -0.002 0.000 0.203 146 D C 1.175 177.412 176.300 -0.104 0.000 0.988 146 D CA 1.095 55.017 54.000 -0.130 0.000 0.864 146 D CB 0.359 41.111 40.800 -0.079 0.000 0.928 146 D HN 0.459 nan 8.370 nan 0.000 0.469 147 Q N -0.274 119.472 119.800 -0.091 0.000 2.425 147 Q HA 0.104 4.443 4.340 -0.002 0.000 0.204 147 Q C 2.286 178.249 176.000 -0.061 0.000 0.933 147 Q CA -0.255 55.517 55.803 -0.051 0.000 0.939 147 Q CB 0.461 29.195 28.738 -0.006 0.000 1.044 147 Q HN 0.417 nan 8.270 nan 0.000 0.513 148 I N 0.490 120.995 120.570 -0.109 0.000 2.091 148 I HA -0.356 3.813 4.170 -0.002 0.000 0.239 148 I C 2.334 178.375 176.117 -0.127 0.000 1.061 148 I CA 1.436 62.671 61.300 -0.108 0.000 1.317 148 I CB -0.333 37.560 38.000 -0.180 0.000 1.031 148 I HN 0.208 nan 8.210 nan 0.000 0.401 149 A N 0.325 123.065 122.820 -0.133 0.000 1.933 149 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 149 A C 2.306 179.834 177.584 -0.093 0.000 1.175 149 A CA 1.682 53.640 52.037 -0.132 0.000 0.628 149 A CB -0.407 18.532 19.000 -0.102 0.000 0.814 149 A HN 0.356 nan 8.150 nan 0.000 0.444 150 K N -0.549 119.812 120.400 -0.065 0.000 2.076 150 K HA 0.101 4.419 4.320 -0.002 0.000 0.204 150 K C 2.349 178.931 176.600 -0.031 0.000 1.051 150 K CA 0.807 57.069 56.287 -0.040 0.000 0.949 150 K CB -0.292 32.190 32.500 -0.031 0.000 0.726 150 K HN 0.401 nan 8.250 nan 0.000 0.443 151 A N 1.842 124.644 122.820 -0.030 0.000 1.917 151 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 151 A C 2.382 179.963 177.584 -0.006 0.000 1.182 151 A CA 2.192 54.223 52.037 -0.010 0.000 0.633 151 A CB -0.809 18.197 19.000 0.010 0.000 0.819 151 A HN 0.358 nan 8.150 nan 0.000 0.448 152 A N -0.613 122.178 122.820 -0.048 0.000 1.902 152 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 152 A C 2.106 179.706 177.584 0.026 0.000 1.181 152 A CA 1.855 53.871 52.037 -0.035 0.000 0.623 152 A CB -0.399 18.418 19.000 -0.305 0.000 0.818 152 A HN 0.556 nan 8.150 nan 0.000 0.443 153 K N -0.320 120.079 120.400 -0.002 0.000 2.217 153 K HA 0.148 4.466 4.320 -0.002 0.000 0.202 153 K C 0.991 177.601 176.600 0.017 0.000 1.051 153 K CA 0.493 56.790 56.287 0.017 0.000 0.952 153 K CB -0.242 32.259 32.500 0.001 0.000 0.736 153 K HN 0.501 nan 8.250 nan 0.000 0.453 154 A N 1.672 124.497 122.820 0.008 0.000 2.287 154 A HA 0.189 4.508 4.320 -0.002 0.000 0.273 154 A C -0.400 177.187 177.584 0.005 0.000 1.091 154 A CA -0.374 51.666 52.037 0.004 0.000 0.817 154 A CB 0.322 19.321 19.000 -0.002 0.000 1.069 154 A HN 0.101 nan 8.150 nan 0.000 0.492 155 K N 1.324 121.724 120.400 -0.000 0.000 2.414 155 K HA 0.226 4.545 4.320 -0.002 0.000 0.272 155 K C -2.182 174.412 176.600 -0.009 0.000 0.993 155 K CA -0.963 55.321 56.287 -0.005 0.000 0.964 155 K CB -0.014 32.482 32.500 -0.007 0.000 0.925 155 K HN 0.537 nan 8.250 nan 0.000 0.487 156 P HA -0.024 nan 4.420 nan 0.000 0.270 156 P C -0.400 176.894 177.300 -0.011 0.000 1.223 156 P CA -0.360 62.732 63.100 -0.014 0.000 0.785 156 P CB 0.383 32.081 31.700 -0.003 0.000 0.923 157 V N 1.623 121.525 119.914 -0.020 0.000 2.681 157 V HA -0.110 4.009 4.120 -0.002 0.000 0.306 157 V C 0.968 177.059 176.094 -0.006 0.000 1.077 157 V CA 0.882 63.171 62.300 -0.018 0.000 1.224 157 V CB -0.753 31.052 31.823 -0.032 0.000 0.879 157 V HN 0.570 nan 8.190 nan 0.000 0.494 166 G N -0.833 108.002 108.800 0.059 0.000 3.175 166 G HA2 0.407 4.366 3.960 -0.002 0.000 0.255 166 G HA3 0.407 4.366 3.960 -0.002 0.000 0.255 166 G C 0.097 175.052 174.900 0.091 0.000 1.352 166 G CA -0.406 44.734 45.100 0.066 0.000 1.037 166 G HN 0.374 nan 8.290 nan 0.000 0.556 167 D N 0.363 120.807 120.400 0.075 0.000 2.182 167 D HA -0.100 4.538 4.640 -0.002 0.000 0.201 167 D C 1.814 178.172 176.300 0.096 0.000 0.986 167 D CA 1.471 55.512 54.000 0.069 0.000 0.847 167 D CB 0.036 40.854 40.800 0.030 0.000 0.942 167 D HN 0.518 nan 8.370 nan 0.000 0.467 168 D N -0.836 119.636 120.400 0.119 0.000 2.352 168 D HA -0.030 4.609 4.640 -0.002 0.000 0.232 168 D C 1.073 177.513 176.300 0.234 0.000 1.055 168 D CA 0.497 54.640 54.000 0.238 0.000 0.891 168 D CB -0.137 40.789 40.800 0.211 0.000 0.897 168 D HN 0.063 nan 8.370 nan 0.000 0.529 169 T N -1.567 113.078 114.554 0.151 0.000 3.056 169 T HA 0.100 4.449 4.350 -0.002 0.000 0.243 169 T C -0.457 174.356 174.700 0.188 0.000 0.995 169 T CA 0.107 62.278 62.100 0.118 0.000 1.091 169 T CB 0.456 69.375 68.868 0.085 0.000 0.990 169 T HN 0.235 nan 8.240 nan 0.000 0.464 170 Y N 1.109 121.437 120.300 0.047 0.000 2.552 170 Y HA 0.601 5.149 4.550 -0.002 0.000 0.337 170 Y C -1.639 174.286 175.900 0.042 0.000 1.094 170 Y CA -1.328 56.796 58.100 0.040 0.000 1.028 170 Y CB 1.548 40.022 38.460 0.023 0.000 1.321 170 Y HN -0.083 nan 8.280 nan 0.000 0.456 171 K N 3.458 123.555 120.400 -0.504 0.000 2.589 171 K HA 0.403 4.722 4.320 -0.002 0.000 0.265 171 K C -2.285 174.056 176.600 -0.433 0.000 0.935 171 K CA -0.487 55.622 56.287 -0.296 0.000 0.850 171 K CB 1.680 34.114 32.500 -0.111 0.000 1.372 171 K HN 0.731 nan 8.250 nan 0.000 0.420 172 E N 2.833 122.901 120.200 -0.220 0.000 2.291 172 E HA 0.301 4.650 4.350 -0.002 0.000 0.276 172 E C -1.214 175.328 176.600 -0.097 0.000 0.896 172 E CA -0.610 55.711 56.400 -0.131 0.000 0.774 172 E CB 1.358 31.038 29.700 -0.034 0.000 1.227 172 E HN 0.498 nan 8.360 nan 0.000 0.413 173 E N 3.830 123.973 120.200 -0.096 0.000 2.155 173 E HA 0.256 4.605 4.350 -0.002 0.000 0.264 173 E C 0.170 176.603 176.600 -0.277 0.000 0.886 173 E CA -0.415 55.902 56.400 -0.138 0.000 0.752 173 E CB 1.616 31.277 29.700 -0.064 0.000 1.133 173 E HN 0.547 nan 8.360 nan 0.000 0.414 174 R N 1.006 121.191 120.500 -0.526 0.000 2.189 174 R HA -0.001 4.337 4.340 -0.002 0.000 0.218 174 R C 0.046 175.926 176.300 -0.701 0.000 1.074 174 R CA 0.900 56.386 56.100 -1.022 0.000 0.991 174 R CB 0.127 29.680 30.300 -1.245 0.000 0.883 174 R HN 0.423 nan 8.270 nan 0.000 0.457 175 H N -0.473 118.516 119.070 -0.134 0.000 2.609 175 H HA 0.370 4.925 4.556 -0.002 0.000 0.344 175 H C -0.896 174.386 175.328 -0.078 0.000 1.040 175 H CA -0.730 55.271 56.048 -0.078 0.000 1.216 175 H CB 1.274 30.942 29.762 -0.156 0.000 1.529 175 H HN -0.039 nan 8.280 nan 0.000 0.519 176 N N 3.620 122.342 118.700 0.036 0.000 2.609 176 N HA 0.197 4.936 4.740 -0.002 0.000 0.268 176 N C -1.099 174.352 175.510 -0.097 0.000 1.106 176 N CA -0.531 52.513 53.050 -0.009 0.000 0.823 176 N CB 1.865 40.370 38.487 0.030 0.000 1.263 176 N HN 0.479 nan 8.380 nan 0.000 0.533 177 K N 0.769 121.053 120.400 -0.194 0.000 2.350 177 K HA 0.424 4.743 4.320 -0.002 0.000 0.241 177 K C -0.662 175.854 176.600 -0.141 0.000 0.994 177 K CA -0.657 55.401 56.287 -0.382 0.000 0.839 177 K CB 1.528 33.478 32.500 -0.918 0.000 1.244 177 K HN 0.248 nan 8.250 nan 0.000 0.443 178 Y N 0.446 120.798 120.300 0.086 0.000 3.589 178 Y HA -0.315 4.234 4.550 -0.002 0.000 0.218 178 Y C -0.342 175.585 175.900 0.044 0.000 1.234 178 Y CA 0.522 58.668 58.100 0.077 0.000 1.576 178 Y CB -2.896 35.609 38.460 0.075 0.000 1.487 178 Y HN 0.859 nan 8.280 nan 0.000 0.616 179 N N -3.199 115.586 118.700 0.142 0.000 2.901 179 N HA -0.170 4.569 4.740 -0.002 0.000 0.248 179 N C 0.358 175.914 175.510 0.076 0.000 1.044 179 N CA 0.977 54.080 53.050 0.089 0.000 0.847 179 N CB -1.488 37.051 38.487 0.086 0.000 1.127 179 N HN 0.811 nan 8.380 nan 0.000 0.562 180 S N -0.460 115.284 115.700 0.073 0.000 2.596 180 S HA 0.554 5.023 4.470 -0.002 0.000 0.260 180 S C 0.357 174.980 174.600 0.037 0.000 1.336 180 S CA -0.468 57.765 58.200 0.054 0.000 0.993 180 S CB 1.306 64.533 63.200 0.044 0.000 0.923 180 S HN 0.196 nan 8.310 nan 0.000 0.567 181 L N 0.668 121.913 121.223 0.036 0.000 2.322 181 L HA 0.551 4.890 4.340 -0.002 0.000 0.269 181 L C 0.372 177.251 176.870 0.016 0.000 1.012 181 L CA -0.212 54.648 54.840 0.033 0.000 0.815 181 L CB 2.012 44.111 42.059 0.066 0.000 1.295 181 L HN 0.827 nan 8.230 nan 0.000 0.438 182 T N 1.984 116.539 114.554 0.002 0.000 2.771 182 T HA 0.616 4.964 4.350 -0.002 0.000 0.281 182 T C -0.242 174.447 174.700 -0.018 0.000 0.982 182 T CA -0.567 61.525 62.100 -0.014 0.000 0.978 182 T CB 0.749 69.602 68.868 -0.024 0.000 0.930 182 T HN 0.347 nan 8.240 nan 0.000 0.447 183 R N 2.209 122.702 120.500 -0.011 0.000 2.670 183 R HA 0.570 4.909 4.340 -0.002 0.000 0.289 183 R C -0.981 175.304 176.300 -0.024 0.000 0.965 183 R CA -1.030 55.071 56.100 0.002 0.000 0.899 183 R CB 1.548 31.875 30.300 0.045 0.000 1.173 183 R HN 0.377 nan 8.270 nan 0.000 0.456 184 I N 3.291 123.837 120.570 -0.041 0.000 2.354 184 I HA 0.334 4.503 4.170 -0.002 0.000 0.286 184 I C -0.149 175.958 176.117 -0.016 0.000 1.007 184 I CA -0.652 60.618 61.300 -0.049 0.000 1.167 184 I CB 1.124 39.053 38.000 -0.119 0.000 1.320 184 I HN 0.450 nan 8.210 nan 0.000 0.458 185 K N 5.957 126.360 120.400 0.006 0.000 2.328 185 K HA 0.660 4.978 4.320 -0.002 0.000 0.246 185 K C -0.182 176.440 176.600 0.037 0.000 0.955 185 K CA -0.870 55.435 56.287 0.030 0.000 0.817 185 K CB 2.809 35.310 32.500 0.001 0.000 1.208 185 K HN 0.531 nan 8.250 nan 0.000 0.432 186 I N -0.609 120.001 120.570 0.066 0.000 2.779 186 I HA 0.237 4.406 4.170 -0.002 0.000 0.285 186 I C -2.100 174.044 176.117 0.045 0.000 1.134 186 I CA -1.864 59.471 61.300 0.059 0.000 1.398 186 I CB 0.040 38.088 38.000 0.079 0.000 1.404 186 I HN 0.352 nan 8.210 nan 0.000 0.587 187 P HA 0.022 nan 4.420 nan 0.000 0.269 187 P C -0.889 176.429 177.300 0.029 0.000 1.209 187 P CA 0.043 63.159 63.100 0.027 0.000 0.776 187 P CB 0.265 31.980 31.700 0.025 0.000 0.876 188 N N -1.124 117.587 118.700 0.018 0.000 2.688 188 N HA -0.115 4.623 4.740 -0.002 0.000 0.258 188 N C -1.934 173.599 175.510 0.038 0.000 1.016 188 N CA 0.395 53.457 53.050 0.020 0.000 0.747 188 N CB -1.638 36.861 38.487 0.020 0.000 0.895 188 N HN 0.463 nan 8.380 nan 0.000 0.543 189 P HA 0.290 nan 4.420 nan 0.000 0.275 189 P C -2.015 175.346 177.300 0.102 0.000 1.228 189 P CA -0.765 62.397 63.100 0.102 0.000 0.786 189 P CB 0.407 32.127 31.700 0.033 0.000 0.927 190 P HA 0.219 nan 4.420 nan 0.000 0.276 190 P C 0.752 178.175 177.300 0.204 0.000 1.252 190 P CA -0.475 62.718 63.100 0.155 0.000 0.802 190 P CB 1.471 33.248 31.700 0.129 0.000 1.035 191 K N 0.333 120.810 120.400 0.128 0.000 2.057 191 K HA -0.039 4.279 4.320 -0.002 0.000 0.206 191 K C 0.946 177.691 176.600 0.241 0.000 1.050 191 K CA 0.816 57.179 56.287 0.127 0.000 0.935 191 K CB -0.245 32.295 32.500 0.068 0.000 0.715 191 K HN 0.430 nan 8.250 nan 0.000 0.439 192 S N 0.399 116.215 115.700 0.193 0.000 2.422 192 S HA 0.028 4.497 4.470 -0.002 0.000 0.283 192 S C 0.751 175.458 174.600 0.179 0.000 1.163 192 S CA -0.668 57.638 58.200 0.177 0.000 1.054 192 S CB -0.031 63.220 63.200 0.084 0.000 0.967 192 S HN 0.336 nan 8.310 nan 0.000 0.499 193 F N 4.647 124.623 119.950 0.042 0.000 2.141 193 F HA -0.221 4.305 4.527 -0.002 0.000 0.300 193 F C 1.665 177.339 175.800 -0.210 0.000 1.079 193 F CA 2.372 60.183 58.000 -0.315 0.000 1.264 193 F CB -0.220 38.597 39.000 -0.305 0.000 1.011 193 F HN 0.699 nan 8.300 nan 0.000 0.487 194 D N 0.105 120.360 120.400 -0.243 0.000 2.264 194 D HA -0.162 4.477 4.640 -0.002 0.000 0.208 194 D C 1.531 177.666 176.300 -0.275 0.000 0.966 194 D CA 1.265 55.075 54.000 -0.316 0.000 0.864 194 D CB -0.270 40.485 40.800 -0.074 0.000 0.933 194 D HN 0.318 nan 8.370 nan 0.000 0.499 195 D N -0.385 119.908 120.400 -0.179 0.000 2.378 195 D HA -0.054 4.584 4.640 -0.002 0.000 0.222 195 D C 1.662 177.863 176.300 -0.166 0.000 0.980 195 D CA 0.229 54.156 54.000 -0.122 0.000 0.907 195 D CB 0.024 40.803 40.800 -0.036 0.000 0.899 195 D HN 0.370 nan 8.370 nan 0.000 0.527 196 L N 0.245 121.280 121.223 -0.313 0.000 2.551 196 L HA -0.036 4.303 4.340 -0.002 0.000 0.228 196 L C 2.177 178.897 176.870 -0.249 0.000 1.153 196 L CA 0.508 55.169 54.840 -0.300 0.000 0.851 196 L CB -0.093 41.681 42.059 -0.474 0.000 0.959 196 L HN -0.111 nan 8.230 nan 0.000 0.451 197 K N 0.269 120.519 120.400 -0.249 0.000 2.152 197 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 197 K C 1.545 178.086 176.600 -0.099 0.000 1.048 197 K CA 1.291 57.481 56.287 -0.162 0.000 0.933 197 K CB -0.093 32.325 32.500 -0.137 0.000 0.721 197 K HN 0.399 nan 8.250 nan 0.000 0.447 198 N N 0.790 119.437 118.700 -0.089 0.000 2.376 198 N HA -0.019 4.719 4.740 -0.002 0.000 0.177 198 N C 0.920 176.404 175.510 -0.042 0.000 1.024 198 N CA 0.200 53.217 53.050 -0.054 0.000 0.893 198 N CB -0.057 38.404 38.487 -0.044 0.000 0.980 198 N HN 0.150 nan 8.380 nan 0.000 0.439 199 I N 2.080 122.620 120.570 -0.050 0.000 2.948 199 I HA -0.178 3.990 4.170 -0.002 0.000 0.303 199 I C 0.279 176.386 176.117 -0.017 0.000 1.224 199 I CA 0.181 61.463 61.300 -0.030 0.000 1.442 199 I CB 0.428 38.408 38.000 -0.032 0.000 1.328 199 I HN 0.014 nan 8.210 nan 0.000 0.578 200 D N 5.073 125.469 120.400 -0.007 0.000 2.350 200 D HA 0.050 4.689 4.640 -0.002 0.000 0.249 200 D C 1.063 177.365 176.300 0.003 0.000 1.119 200 D CA 0.003 54.003 54.000 -0.001 0.000 0.886 200 D CB 1.529 42.330 40.800 0.002 0.000 1.195 200 D HN 0.585 nan 8.370 nan 0.000 0.437 201 T N 3.161 117.718 114.554 0.005 0.000 2.699 201 T HA -0.195 4.154 4.350 -0.002 0.000 0.268 201 T C 1.577 176.284 174.700 0.012 0.000 1.036 201 T CA 1.298 63.404 62.100 0.010 0.000 1.147 201 T CB -0.056 68.820 68.868 0.013 0.000 0.862 201 T HN 0.454 nan 8.240 nan 0.000 0.446 202 K N 0.552 120.958 120.400 0.011 0.000 2.362 202 K HA -0.007 4.312 4.320 -0.002 0.000 0.200 202 K C 2.069 178.679 176.600 0.015 0.000 1.046 202 K CA 0.806 57.101 56.287 0.013 0.000 0.952 202 K CB 0.049 32.555 32.500 0.011 0.000 0.753 202 K HN 0.327 nan 8.250 nan 0.000 0.466 203 K N 0.131 120.540 120.400 0.015 0.000 2.361 203 K HA 0.099 4.418 4.320 -0.002 0.000 0.196 203 K C 0.501 177.114 176.600 0.023 0.000 1.039 203 K CA 0.107 56.406 56.287 0.020 0.000 1.001 203 K CB 0.242 32.753 32.500 0.019 0.000 0.795 203 K HN 0.018 nan 8.250 nan 0.000 0.495 204 L N 1.637 122.871 121.223 0.018 0.000 2.472 204 L HA 0.152 4.491 4.340 -0.002 0.000 0.260 204 L C 0.370 177.250 176.870 0.016 0.000 1.209 204 L CA -0.591 54.257 54.840 0.014 0.000 0.817 204 L CB 0.354 42.418 42.059 0.008 0.000 1.106 204 L HN 0.023 nan 8.230 nan 0.000 0.479 205 L N 1.926 123.151 121.223 0.003 0.000 2.380 205 L HA 0.200 4.538 4.340 -0.002 0.000 0.273 205 L C 0.049 176.935 176.870 0.027 0.000 1.138 205 L CA -0.628 54.222 54.840 0.016 0.000 0.832 205 L CB 1.013 43.053 42.059 -0.032 0.000 1.124 205 L HN 0.368 nan 8.230 nan 0.000 0.454 206 V N 1.095 121.056 119.914 0.078 0.000 2.649 206 V HA 0.299 4.418 4.120 -0.002 0.000 0.292 206 V C 0.592 176.720 176.094 0.058 0.000 1.055 206 V CA -0.948 61.383 62.300 0.050 0.000 1.023 206 V CB 0.996 32.835 31.823 0.026 0.000 0.992 206 V HN 0.883 nan 8.190 nan 0.000 0.480 207 R N 2.623 123.107 120.500 -0.025 0.000 2.538 207 R HA 0.413 4.751 4.340 -0.002 0.000 0.273 207 R C 0.422 176.590 176.300 -0.219 0.000 0.967 207 R CA 1.321 57.339 56.100 -0.137 0.000 1.101 207 R CB -0.363 29.860 30.300 -0.130 0.000 0.908 207 R HN 1.510 nan 8.270 nan 0.000 0.411 208 G N 2.390 110.922 108.800 -0.445 0.000 2.344 208 G HA2 0.201 4.160 3.960 -0.002 0.000 0.282 208 G HA3 0.201 4.160 3.960 -0.002 0.000 0.282 208 G C -2.119 172.499 174.900 -0.470 0.000 1.281 208 G CA -0.583 44.177 45.100 -0.568 0.000 0.877 208 G HN 0.600 nan 8.290 nan 0.000 0.494 209 L N 0.568 121.700 121.223 -0.151 0.000 2.287 209 L HA 0.844 5.183 4.340 -0.002 0.000 0.287 209 L C -1.453 175.355 176.870 -0.104 0.000 1.022 209 L CA -1.104 53.842 54.840 0.176 0.000 0.814 209 L CB 0.708 42.989 42.059 0.369 0.000 1.217 209 L HN 0.524 nan 8.230 nan 0.000 0.420 210 Y N 4.135 124.487 120.300 0.087 0.000 2.393 210 Y HA 0.585 5.134 4.550 -0.002 0.000 0.341 210 Y C 0.003 175.909 175.900 0.010 0.000 0.988 210 Y CA -0.633 57.478 58.100 0.018 0.000 1.078 210 Y CB 1.710 40.148 38.460 -0.037 0.000 1.203 210 Y HN 0.520 nan 8.280 nan 0.000 0.453 211 R N 4.034 124.560 120.500 0.043 0.000 2.295 211 R HA 0.571 4.910 4.340 -0.002 0.000 0.324 211 R C -1.472 174.722 176.300 -0.177 0.000 0.968 211 R CA -0.460 55.525 56.100 -0.191 0.000 0.837 211 R CB 0.567 30.653 30.300 -0.356 0.000 1.133 211 R HN 0.758 nan 8.270 nan 0.000 0.450 212 I N 3.276 123.742 120.570 -0.173 0.000 2.325 212 I HA 0.174 4.343 4.170 -0.002 0.000 0.291 212 I C -0.144 175.967 176.117 -0.010 0.000 1.019 212 I CA -0.240 61.020 61.300 -0.068 0.000 1.302 212 I CB 1.818 39.806 38.000 -0.021 0.000 1.401 212 I HN 0.522 nan 8.210 nan 0.000 0.485 213 S N 6.900 122.607 115.700 0.011 0.000 2.462 213 S HA 0.677 5.145 4.470 -0.002 0.000 0.294 213 S C -0.552 174.117 174.600 0.114 0.000 1.144 213 S CA -0.551 57.695 58.200 0.077 0.000 1.088 213 S CB 0.885 64.086 63.200 0.002 0.000 1.009 213 S HN 0.463 nan 8.310 nan 0.000 0.484 214 F N 0.102 119.980 119.950 -0.120 0.000 2.556 214 F HA 0.889 5.415 4.527 -0.001 0.000 0.314 214 F C -0.234 175.399 175.800 -0.280 0.000 1.106 214 F CA -0.581 57.315 58.000 -0.172 0.000 0.911 214 F CB 1.555 40.460 39.000 -0.158 0.000 1.190 214 F HN 0.468 nan 8.300 nan 0.000 0.448 215 T N 0.742 115.160 114.554 -0.227 0.000 2.681 215 T HA 0.701 5.050 4.350 -0.002 0.000 0.296 215 T C -1.320 173.174 174.700 -0.343 0.000 1.157 215 T CA -0.198 61.648 62.100 -0.422 0.000 1.025 215 T CB 2.102 70.612 68.868 -0.597 0.000 1.441 215 T HN 1.057 nan 8.240 nan 0.000 0.504 216 T N -0.426 113.877 114.554 -0.418 0.000 2.681 216 T HA 0.716 5.064 4.350 -0.002 0.000 0.296 216 T C -1.885 172.586 174.700 -0.382 0.000 1.157 216 T CA -0.418 61.508 62.100 -0.291 0.000 1.025 216 T CB 0.731 69.495 68.868 -0.173 0.000 1.441 216 T HN 0.462 nan 8.240 nan 0.000 0.504 217 Y N 1.059 121.419 120.300 0.101 0.000 2.420 217 Y HA 0.627 5.176 4.550 -0.002 0.000 0.334 217 Y C 0.551 176.525 175.900 0.123 0.000 1.094 217 Y CA -0.965 57.207 58.100 0.119 0.000 1.126 217 Y CB 1.103 39.661 38.460 0.162 0.000 1.217 217 Y HN 0.430 nan 8.280 nan 0.000 0.462 218 K N 3.231 123.769 120.400 0.231 0.000 2.355 218 K HA 0.095 4.414 4.320 -0.002 0.000 0.270 218 K C -1.521 175.211 176.600 0.220 0.000 1.003 218 K CA -0.998 55.402 56.287 0.188 0.000 0.957 218 K CB 0.286 32.861 32.500 0.125 0.000 0.939 218 K HN 0.440 nan 8.250 nan 0.000 0.482 219 P HA 0.089 nan 4.420 nan 0.000 0.249 219 P C 0.094 177.510 177.300 0.193 0.000 1.229 219 P CA -0.154 63.044 63.100 0.163 0.000 0.788 219 P CB 0.380 32.162 31.700 0.136 0.000 1.072 220 G N 1.160 110.115 108.800 0.259 0.000 2.569 220 G HA2 0.389 4.347 3.960 -0.002 0.000 0.249 220 G HA3 0.389 4.347 3.960 -0.002 0.000 0.249 220 G C -0.507 174.515 174.900 0.204 0.000 1.216 220 G CA -0.383 44.902 45.100 0.308 0.000 0.845 220 G HN 0.339 nan 8.290 nan 0.000 0.568 221 E N -0.788 119.538 120.200 0.211 0.000 2.340 221 E HA 0.453 4.801 4.350 -0.002 0.000 0.273 221 E C -1.345 175.225 176.600 -0.050 0.000 0.891 221 E CA -1.032 55.394 56.400 0.043 0.000 0.757 221 E CB 2.066 31.789 29.700 0.039 0.000 1.231 221 E HN 0.193 nan 8.360 nan 0.000 0.439 222 V N 2.972 122.665 119.914 -0.368 0.000 2.415 222 V HA 0.252 4.371 4.120 -0.002 0.000 0.267 222 V C -0.040 175.769 176.094 -0.474 0.000 1.042 222 V CA 0.540 62.369 62.300 -0.785 0.000 1.000 222 V CB -0.773 30.479 31.823 -0.953 0.000 1.015 222 V HN 0.773 nan 8.190 nan 0.000 0.478 223 K N 3.831 124.127 120.400 -0.174 0.000 2.772 223 K HA 0.687 5.005 4.320 -0.002 0.000 0.292 223 K C -0.078 176.432 176.600 -0.151 0.000 1.049 223 K CA -0.309 55.814 56.287 -0.273 0.000 0.846 223 K CB 1.170 33.407 32.500 -0.438 0.000 1.514 223 K HN 1.219 nan 8.250 nan 0.000 0.373 224 G N 0.731 109.211 108.800 -0.534 0.000 2.642 224 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.231 224 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.231 224 G C -0.336 174.477 174.900 -0.145 0.000 1.338 224 G CA -0.233 44.593 45.100 -0.457 0.000 0.883 224 G HN 1.628 nan 8.290 nan 0.000 0.570 225 S N -0.349 115.542 115.700 0.319 0.000 2.593 225 S HA 0.786 5.254 4.470 -0.002 0.000 0.269 225 S C -0.181 174.694 174.600 0.457 0.000 1.334 225 S CA 0.897 59.397 58.200 0.500 0.000 1.015 225 S CB 1.178 64.691 63.200 0.520 0.000 0.912 225 S HN 2.157 nan 8.310 nan 0.000 0.541 226 F N -1.433 118.695 119.950 0.296 0.000 2.719 226 F HA 0.727 5.253 4.527 -0.002 0.000 0.309 226 F C -1.622 174.173 175.800 -0.008 0.000 1.138 226 F CA -1.382 56.687 58.000 0.114 0.000 0.943 226 F CB 1.173 40.281 39.000 0.180 0.000 1.304 226 F HN 0.594 nan 8.300 nan 0.000 0.445 227 V N 2.290 122.198 119.914 -0.010 0.000 2.525 227 V HA 0.862 4.981 4.120 -0.002 0.000 0.299 227 V C -0.917 175.150 176.094 -0.044 0.000 1.034 227 V CA -0.313 61.781 62.300 -0.343 0.000 0.863 227 V CB 1.240 32.514 31.823 -0.916 0.000 0.999 227 V HN 1.449 nan 8.190 nan 0.000 0.423 228 A N 5.076 127.928 122.820 0.054 0.000 2.260 228 A HA 0.732 5.051 4.320 -0.002 0.000 0.312 228 A C 0.257 177.814 177.584 -0.045 0.000 1.321 228 A CA -0.215 51.837 52.037 0.025 0.000 0.928 228 A CB 0.385 19.422 19.000 0.062 0.000 1.158 228 A HN 0.912 nan 8.150 nan 0.000 0.542 229 S N 1.455 117.112 115.700 -0.073 0.000 2.489 229 S HA 0.461 4.930 4.470 -0.002 0.000 0.277 229 S C -0.092 174.460 174.600 -0.079 0.000 1.230 229 S CA -0.390 57.770 58.200 -0.066 0.000 1.053 229 S CB 0.958 64.128 63.200 -0.050 0.000 0.955 229 S HN 0.538 nan 8.310 nan 0.000 0.488 230 V N 2.862 122.724 119.914 -0.088 0.000 2.487 230 V HA 0.766 4.885 4.120 -0.002 0.000 0.298 230 V C 0.522 176.493 176.094 -0.206 0.000 1.028 230 V CA -0.611 61.595 62.300 -0.156 0.000 0.860 230 V CB 1.673 33.429 31.823 -0.113 0.000 0.991 230 V HN 0.925 nan 8.190 nan 0.000 0.427 231 G N 4.502 113.038 108.800 -0.441 0.000 2.513 231 G HA2 0.754 4.712 3.960 -0.002 0.000 0.317 231 G HA3 0.754 4.712 3.960 -0.002 0.000 0.317 231 G C -1.221 173.229 174.900 -0.749 0.000 1.277 231 G CA -0.640 44.118 45.100 -0.569 0.000 0.955 231 G HN 0.587 nan 8.290 nan 0.000 0.484 232 L N 1.471 122.526 121.223 -0.280 0.000 2.334 232 L HA 0.591 4.930 4.340 -0.002 0.000 0.276 232 L C -0.729 176.179 176.870 0.065 0.000 1.014 232 L CA -1.049 53.662 54.840 -0.215 0.000 0.815 232 L CB 2.097 44.004 42.059 -0.252 0.000 1.268 232 L HN 0.317 nan 8.230 nan 0.000 0.428 233 L N 2.452 123.690 121.223 0.026 0.000 2.313 233 L HA 0.583 4.922 4.340 -0.002 0.000 0.283 233 L C -0.999 175.783 176.870 -0.146 0.000 1.013 233 L CA 0.184 55.094 54.840 0.118 0.000 0.816 233 L CB 1.170 43.363 42.059 0.222 0.000 1.236 233 L HN 0.226 nan 8.230 nan 0.000 0.419 234 F N 4.973 125.005 119.950 0.137 0.000 2.432 234 F HA 0.646 5.172 4.527 -0.002 0.000 0.329 234 F C -1.780 174.114 175.800 0.157 0.000 1.076 234 F CA -2.047 56.019 58.000 0.109 0.000 1.018 234 F CB 0.698 39.743 39.000 0.076 0.000 1.201 234 F HN 0.413 nan 8.300 nan 0.000 0.489 235 P HA 0.065 nan 4.420 nan 0.000 0.270 235 P C -2.568 174.761 177.300 0.048 0.000 1.223 235 P CA -1.063 62.042 63.100 0.009 0.000 0.785 235 P CB -0.367 31.307 31.700 -0.044 0.000 0.923 236 P HA -0.033 nan 4.420 nan 0.000 0.261 236 P C 0.855 178.162 177.300 0.012 0.000 1.183 236 P CA 1.240 64.312 63.100 -0.046 0.000 0.761 236 P CB -0.115 31.379 31.700 -0.345 0.000 0.785 237 G N 3.040 111.886 108.800 0.077 0.000 2.195 237 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.224 237 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.224 237 G C 0.024 174.939 174.900 0.024 0.000 0.990 237 G CA -0.414 44.708 45.100 0.036 0.000 0.639 237 G HN 0.512 nan 8.290 nan 0.000 0.514 238 I N 2.894 123.491 120.570 0.046 0.000 2.306 238 I HA 0.304 4.472 4.170 -0.002 0.000 0.288 238 I C -2.108 173.951 176.117 -0.095 0.000 1.036 238 I CA -2.018 59.279 61.300 -0.004 0.000 1.221 238 I CB 1.412 39.453 38.000 0.067 0.000 1.385 238 I HN -0.115 nan 8.210 nan 0.000 0.472 239 P HA 0.164 nan 4.420 nan 0.000 0.276 239 P C 0.389 177.438 177.300 -0.418 0.000 1.253 239 P CA -0.080 62.911 63.100 -0.182 0.000 0.766 239 P CB 0.786 32.420 31.700 -0.111 0.000 0.845 240 G N 2.099 110.554 108.800 -0.575 0.000 2.683 240 G HA2 0.425 4.384 3.960 -0.002 0.000 0.260 240 G HA3 0.425 4.384 3.960 -0.002 0.000 0.260 240 G C -0.734 173.822 174.900 -0.573 0.000 1.238 240 G CA -0.357 44.009 45.100 -1.222 0.000 0.934 240 G HN 0.391 nan 8.290 nan 0.000 0.534 241 V N -0.652 119.012 119.914 -0.418 0.000 2.823 241 V HA 0.464 4.583 4.120 -0.002 0.000 0.312 241 V C 0.256 176.433 176.094 0.137 0.000 1.072 241 V CA -0.823 61.451 62.300 -0.043 0.000 0.937 241 V CB 1.941 33.778 31.823 0.024 0.000 1.013 241 V HN 0.749 nan 8.190 nan 0.000 0.430 242 S N 4.103 119.872 115.700 0.115 0.000 2.580 242 S HA 0.397 4.866 4.470 -0.002 0.000 0.274 242 S C -2.207 172.483 174.600 0.150 0.000 1.329 242 S CA -0.592 57.688 58.200 0.134 0.000 1.036 242 S CB 0.884 64.147 63.200 0.105 0.000 0.919 242 S HN 0.702 nan 8.310 nan 0.000 0.515 243 P HA 0.228 nan 4.420 nan 0.000 0.272 243 P C -1.088 176.312 177.300 0.166 0.000 1.223 243 P CA -0.308 62.867 63.100 0.125 0.000 0.784 243 P CB 0.444 32.178 31.700 0.058 0.000 0.923 244 L N 2.741 124.100 121.223 0.227 0.000 2.295 244 L HA 0.551 4.889 4.340 -0.002 0.000 0.285 244 L C 0.289 177.300 176.870 0.236 0.000 1.035 244 L CA -0.687 54.295 54.840 0.238 0.000 0.806 244 L CB 0.855 43.074 42.059 0.266 0.000 1.214 244 L HN 0.263 nan 8.230 nan 0.000 0.426 245 I N 2.473 123.175 120.570 0.219 0.000 2.569 245 I HA 0.496 4.665 4.170 -0.002 0.000 0.290 245 I C -0.697 175.546 176.117 0.210 0.000 1.088 245 I CA -0.506 60.884 61.300 0.151 0.000 1.047 245 I CB 2.195 40.226 38.000 0.053 0.000 1.237 245 I HN 0.588 nan 8.210 nan 0.000 0.421 246 H N 2.547 121.612 119.070 -0.008 0.000 3.068 246 H HA 0.201 4.756 4.556 -0.002 0.000 0.342 246 H C -0.083 175.291 175.328 0.076 0.000 1.284 246 H CA -0.119 55.947 56.048 0.030 0.000 1.181 246 H CB 2.533 32.401 29.762 0.176 0.000 1.898 246 H HN 0.658 nan 8.280 nan 0.000 0.540 247 S N 1.798 117.392 115.700 -0.176 0.000 2.496 247 S HA -0.050 4.418 4.470 -0.002 0.000 0.224 247 S C 0.616 175.430 174.600 0.356 0.000 0.996 247 S CA 0.163 58.448 58.200 0.142 0.000 0.927 247 S CB -0.032 63.264 63.200 0.161 0.000 0.774 247 S HN 0.492 nan 8.310 nan 0.000 0.524 248 N N 2.459 121.409 118.700 0.418 0.000 2.469 248 N HA 0.417 5.156 4.740 -0.002 0.000 0.253 248 N C -2.034 173.619 175.510 0.239 0.000 0.970 248 N CA -2.319 50.971 53.050 0.400 0.000 0.940 248 N CB 1.697 40.448 38.487 0.440 0.000 1.128 248 N HN -0.123 nan 8.380 nan 0.000 0.503 249 P HA -0.133 nan 4.420 nan 0.000 0.217 249 P C 0.493 177.707 177.300 -0.143 0.000 1.150 249 P CA 1.177 64.100 63.100 -0.295 0.000 0.832 249 P CB 0.358 31.697 31.700 -0.601 0.000 0.787 250 E N 0.526 120.678 120.200 -0.080 0.000 2.077 250 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 250 E C 2.032 178.586 176.600 -0.077 0.000 0.989 250 E CA 1.301 57.661 56.400 -0.068 0.000 0.800 250 E CB -0.794 28.884 29.700 -0.035 0.000 0.746 250 E HN 0.373 nan 8.360 nan 0.000 0.452 251 E N 1.244 121.403 120.200 -0.068 0.000 2.107 251 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 251 E C 2.101 178.567 176.600 -0.222 0.000 0.982 251 E CA 0.470 56.758 56.400 -0.186 0.000 0.809 251 E CB -0.326 29.153 29.700 -0.368 0.000 0.756 251 E HN 0.183 nan 8.360 nan 0.000 0.459 252 L N 0.934 122.078 121.223 -0.133 0.000 2.012 252 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 252 L C 2.567 179.371 176.870 -0.111 0.000 1.073 252 L CA 2.453 57.265 54.840 -0.046 0.000 0.748 252 L CB -0.767 41.346 42.059 0.091 0.000 0.891 252 L HN 0.342 nan 8.230 nan 0.000 0.431 253 Q N -0.367 119.348 119.800 -0.141 0.000 2.077 253 Q HA -0.297 4.042 4.340 -0.002 0.000 0.206 253 Q C 2.213 178.105 176.000 -0.180 0.000 0.989 253 Q CA 2.321 58.006 55.803 -0.197 0.000 0.853 253 Q CB -0.117 28.519 28.738 -0.169 0.000 0.907 253 Q HN 0.543 nan 8.270 nan 0.000 0.418 254 K N -0.127 120.193 120.400 -0.134 0.000 2.032 254 K HA -0.210 4.109 4.320 -0.002 0.000 0.209 254 K C 2.313 178.850 176.600 -0.106 0.000 1.048 254 K CA 1.908 58.129 56.287 -0.109 0.000 0.927 254 K CB -0.108 32.338 32.500 -0.090 0.000 0.712 254 K HN 0.369 nan 8.250 nan 0.000 0.441 255 Q N -0.075 119.661 119.800 -0.106 0.000 2.084 255 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 255 Q C 2.221 178.168 176.000 -0.089 0.000 0.978 255 Q CA 1.503 57.264 55.803 -0.071 0.000 0.844 255 Q CB -0.155 28.559 28.738 -0.041 0.000 0.898 255 Q HN 0.358 nan 8.270 nan 0.000 0.426 256 A N 0.911 123.626 122.820 -0.176 0.000 1.872 256 A HA -0.137 4.182 4.320 -0.002 0.000 0.214 256 A C 2.051 179.476 177.584 -0.265 0.000 1.187 256 A CA 0.891 52.736 52.037 -0.322 0.000 0.614 256 A CB -0.612 17.960 19.000 -0.714 0.000 0.826 256 A HN 0.266 nan 8.150 nan 0.000 0.442 257 I N -0.001 120.430 120.570 -0.232 0.000 2.151 257 I HA -0.355 3.813 4.170 -0.002 0.000 0.243 257 I C 2.947 179.010 176.117 -0.092 0.000 1.080 257 I CA 1.362 62.570 61.300 -0.153 0.000 1.339 257 I CB -0.262 37.663 38.000 -0.125 0.000 1.039 257 I HN 0.372 nan 8.210 nan 0.000 0.409 258 A N 0.389 123.163 122.820 -0.076 0.000 1.930 258 A HA -0.099 4.219 4.320 -0.002 0.000 0.217 258 A C 2.539 180.109 177.584 -0.023 0.000 1.175 258 A CA 1.554 53.566 52.037 -0.042 0.000 0.627 258 A CB -0.804 18.175 19.000 -0.035 0.000 0.815 258 A HN 0.438 nan 8.150 nan 0.000 0.443 259 A N 0.912 123.717 122.820 -0.025 0.000 1.917 259 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 259 A C 2.014 179.616 177.584 0.030 0.000 1.182 259 A CA 1.934 53.980 52.037 0.015 0.000 0.633 259 A CB -0.616 18.406 19.000 0.036 0.000 0.819 259 A HN 0.812 nan 8.150 nan 0.000 0.448 260 E N 0.318 120.526 120.200 0.013 0.000 2.299 260 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 260 E C 0.910 177.524 176.600 0.023 0.000 0.998 260 E CA 0.901 57.322 56.400 0.035 0.000 0.851 260 E CB -0.248 29.469 29.700 0.030 0.000 0.795 260 E HN 0.852 nan 8.360 nan 0.000 0.492 261 E N 1.671 121.875 120.200 0.006 0.000 2.723 261 E HA 0.181 4.530 4.350 -0.002 0.000 0.219 261 E C -0.369 176.235 176.600 0.006 0.000 1.060 261 E CA -0.492 55.911 56.400 0.005 0.000 1.291 261 E CB 0.630 30.327 29.700 -0.005 0.000 1.265 261 E HN 0.193 nan 8.360 nan 0.000 0.438 262 S N 0.000 115.707 115.700 0.012 0.000 2.498 262 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 262 S CA 0.000 58.208 58.200 0.012 0.000 1.107 262 S CB 0.000 63.209 63.200 0.014 0.000 0.593 262 S HN 0.000 nan 8.310 nan 0.000 0.517