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 1fbn_1_A DATA FIRST_RESID 2 DATA SEQUENCE EDIKIKEIFE NIYEVDLGDG LKRIATKSIV KGKKVYDEKI IKIGDEEYRI DATA SEQUENCE WNPNKSKLAA AIIKGLKVXP IKRDSKILYL GASAGTTPSH VADIADKGIV DATA SEQUENCE YAIEYAPRIX RELLDACAER ENIIPILGDA NKPQEYANIV EKVDVIYEDV DATA SEQUENCE AQPNQAEILI KNAKWFLKKG GYGXIAIKAR SIDVTKDPKE IFKEQKEILE DATA SEQUENCE AGGFKIVDEV DIEPFEKDHV XFVGIWEGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.595 176.600 -0.008 0.000 1.382 2 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 2 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 3 D N 1.143 121.538 120.400 -0.009 0.000 2.455 3 D HA 0.256 4.897 4.640 0.001 0.000 0.241 3 D C 0.067 176.358 176.300 -0.014 0.000 1.138 3 D CA 0.519 54.513 54.000 -0.011 0.000 0.877 3 D CB 0.409 41.202 40.800 -0.011 0.000 1.187 3 D HN 0.216 nan 8.370 nan 0.000 0.451 4 I N 1.889 122.448 120.570 -0.019 0.000 2.460 4 I HA 0.329 4.499 4.170 0.001 0.000 0.298 4 I C 0.341 176.439 176.117 -0.032 0.000 0.989 4 I CA -0.701 60.584 61.300 -0.025 0.000 1.173 4 I CB 1.533 39.516 38.000 -0.029 0.000 1.338 4 I HN 0.010 nan 8.210 nan 0.000 0.456 5 K N 6.878 127.255 120.400 -0.038 0.000 2.565 5 K HA 0.559 4.880 4.320 0.001 0.000 0.249 5 K C -1.703 174.863 176.600 -0.056 0.000 0.958 5 K CA -0.473 55.789 56.287 -0.042 0.000 0.806 5 K CB 1.760 34.244 32.500 -0.027 0.000 1.194 5 K HN 0.553 nan 8.250 nan 0.000 0.434 6 I N 5.591 126.110 120.570 -0.085 0.000 2.390 6 I HA 0.258 4.429 4.170 0.001 0.000 0.283 6 I C -0.580 175.518 176.117 -0.032 0.000 1.016 6 I CA -0.742 60.489 61.300 -0.115 0.000 1.151 6 I CB 1.445 39.248 38.000 -0.328 0.000 1.293 6 I HN 0.509 nan 8.210 nan 0.000 0.458 7 K N 5.176 125.599 120.400 0.038 0.000 2.318 7 K HA 0.514 4.834 4.320 0.001 0.000 0.249 7 K C -0.613 176.064 176.600 0.128 0.000 0.942 7 K CA -0.849 55.486 56.287 0.080 0.000 0.808 7 K CB 2.436 34.946 32.500 0.017 0.000 1.189 7 K HN 0.400 nan 8.250 nan 0.000 0.428 8 E N 3.828 124.107 120.200 0.131 0.000 2.344 8 E HA 0.161 4.511 4.350 0.001 0.000 0.270 8 E C -0.487 176.028 176.600 -0.142 0.000 1.021 8 E CA -0.612 55.738 56.400 -0.083 0.000 0.887 8 E CB 0.489 30.170 29.700 -0.031 0.000 0.997 8 E HN 0.604 nan 8.360 nan 0.000 0.429 9 I N 1.335 121.773 120.570 -0.219 0.000 2.846 9 I HA 0.486 4.656 4.170 0.001 0.000 0.307 9 I C -0.055 175.958 176.117 -0.173 0.000 1.053 9 I CA -1.105 60.027 61.300 -0.280 0.000 1.050 9 I CB 0.867 38.644 38.000 -0.372 0.000 1.239 9 I HN 0.673 nan 8.210 nan 0.000 0.439 10 F N 0.827 120.734 119.950 -0.072 0.000 2.756 10 F HA -0.326 4.202 4.527 0.001 0.000 0.240 10 F C 0.661 176.417 175.800 -0.072 0.000 1.487 10 F CA 1.557 59.520 58.000 -0.062 0.000 1.859 10 F CB -0.951 38.018 39.000 -0.051 0.000 1.319 10 F HN 0.846 nan 8.300 nan 0.000 0.230 11 E N 0.614 120.917 120.200 0.173 0.000 2.283 11 E HA 0.320 4.670 4.350 0.001 0.000 0.258 11 E C -0.209 176.392 176.600 0.001 0.000 0.893 11 E CA 0.141 56.571 56.400 0.050 0.000 0.798 11 E CB 0.972 30.704 29.700 0.054 0.000 1.242 11 E HN 0.575 nan 8.360 nan 0.000 0.414 12 N N 3.535 122.183 118.700 -0.087 0.000 2.776 12 N HA -0.173 4.568 4.740 0.001 0.000 0.249 12 N C -0.955 174.432 175.510 -0.206 0.000 1.111 12 N CA 0.442 53.434 53.050 -0.096 0.000 0.711 12 N CB -0.441 38.077 38.487 0.051 0.000 1.065 12 N HN 0.462 nan 8.380 nan 0.000 0.556 13 I N 0.777 121.100 120.570 -0.412 0.000 2.689 13 I HA 0.386 4.556 4.170 0.001 0.000 0.299 13 I C -0.839 174.919 176.117 -0.599 0.000 1.059 13 I CA -0.758 60.428 61.300 -0.190 0.000 1.055 13 I CB 1.499 39.612 38.000 0.189 0.000 1.243 13 I HN -0.071 nan 8.210 nan 0.000 0.425 14 Y N 2.455 122.883 120.300 0.215 0.000 2.391 14 Y HA 0.351 4.902 4.550 0.001 0.000 0.341 14 Y C -0.055 175.893 175.900 0.080 0.000 0.965 14 Y CA -0.813 57.362 58.100 0.126 0.000 1.067 14 Y CB 1.639 40.169 38.460 0.117 0.000 1.199 14 Y HN 0.453 nan 8.280 nan 0.000 0.450 15 E N 2.547 122.817 120.200 0.118 0.000 2.229 15 E HA 0.503 4.854 4.350 0.001 0.000 0.283 15 E C -1.512 175.114 176.600 0.043 0.000 1.030 15 E CA -0.492 55.941 56.400 0.056 0.000 0.836 15 E CB 0.941 30.639 29.700 -0.005 0.000 1.068 15 E HN 0.487 nan 8.360 nan 0.000 0.401 16 V N 4.875 124.810 119.914 0.034 0.000 2.334 16 V HA 0.155 4.276 4.120 0.001 0.000 0.281 16 V C -0.555 175.538 176.094 -0.002 0.000 1.016 16 V CA -0.704 61.597 62.300 0.002 0.000 0.832 16 V CB 1.365 33.195 31.823 0.012 0.000 0.999 16 V HN 0.680 nan 8.190 nan 0.000 0.439 17 D N 4.290 124.681 120.400 -0.015 0.000 2.460 17 D HA 0.377 5.018 4.640 0.001 0.000 0.232 17 D C 0.683 176.974 176.300 -0.014 0.000 1.079 17 D CA -0.313 53.680 54.000 -0.011 0.000 0.864 17 D CB 1.300 42.091 40.800 -0.014 0.000 1.048 17 D HN 0.408 nan 8.370 nan 0.000 0.523 18 L N 2.989 124.207 121.223 -0.008 0.000 2.599 18 L HA 0.269 4.609 4.340 0.001 0.000 0.230 18 L C 1.570 178.437 176.870 -0.006 0.000 1.141 18 L CA 0.373 55.208 54.840 -0.008 0.000 0.877 18 L CB -0.188 41.871 42.059 -0.001 0.000 1.009 18 L HN 0.767 nan 8.230 nan 0.000 0.447 19 G N 1.254 110.051 108.800 -0.005 0.000 2.137 19 G HA2 -0.261 3.700 3.960 0.001 0.000 0.237 19 G HA3 -0.261 3.700 3.960 0.001 0.000 0.237 19 G C 0.235 175.134 174.900 -0.002 0.000 1.002 19 G CA 0.457 45.554 45.100 -0.005 0.000 0.702 19 G HN 0.577 nan 8.290 nan 0.000 0.515 20 D N -0.984 119.417 120.400 0.001 0.000 2.431 20 D HA 0.406 5.046 4.640 0.001 0.000 0.213 20 D C 1.739 178.042 176.300 0.005 0.000 1.130 20 D CA 0.461 54.463 54.000 0.003 0.000 0.834 20 D CB -0.354 40.450 40.800 0.006 0.000 0.985 20 D HN 1.468 nan 8.370 nan 0.000 0.504 21 G N 0.492 109.294 108.800 0.003 0.000 2.234 21 G HA2 -0.268 3.692 3.960 0.001 0.000 0.260 21 G HA3 -0.268 3.692 3.960 0.001 0.000 0.260 21 G C 0.077 174.982 174.900 0.009 0.000 0.987 21 G CA 0.353 45.455 45.100 0.004 0.000 0.625 21 G HN 0.402 nan 8.290 nan 0.000 0.532 22 L N 0.828 122.059 121.223 0.013 0.000 2.326 22 L HA 0.426 4.766 4.340 0.001 0.000 0.278 22 L C 0.718 177.601 176.870 0.021 0.000 1.092 22 L CA -0.596 54.257 54.840 0.022 0.000 0.810 22 L CB 0.965 43.040 42.059 0.028 0.000 1.153 22 L HN 0.025 nan 8.230 nan 0.000 0.439 23 K N 3.882 124.298 120.400 0.026 0.000 2.276 23 K HA 0.486 4.807 4.320 0.001 0.000 0.283 23 K C -0.510 176.100 176.600 0.017 0.000 1.044 23 K CA -0.347 55.950 56.287 0.017 0.000 0.944 23 K CB 1.045 33.555 32.500 0.017 0.000 1.012 23 K HN 0.502 nan 8.250 nan 0.000 0.472 24 R N 2.447 122.955 120.500 0.014 0.000 2.698 24 R HA 0.510 4.850 4.340 0.001 0.000 0.275 24 R C -0.858 175.466 176.300 0.040 0.000 1.001 24 R CA -0.694 55.420 56.100 0.023 0.000 0.896 24 R CB 1.526 31.847 30.300 0.035 0.000 1.218 24 R HN 0.686 nan 8.270 nan 0.000 0.462 25 I N -1.290 119.319 120.570 0.066 0.000 3.042 25 I HA 0.984 5.155 4.170 0.001 0.000 0.310 25 I C -1.131 175.141 176.117 0.259 0.000 1.117 25 I CA -0.925 60.460 61.300 0.142 0.000 1.003 25 I CB 2.565 40.630 38.000 0.109 0.000 1.228 25 I HN 0.684 nan 8.210 nan 0.000 0.443 26 A N 1.751 124.787 122.820 0.360 0.000 2.599 26 A HA 0.884 5.205 4.320 0.001 0.000 0.290 26 A C -0.693 177.191 177.584 0.500 0.000 1.101 26 A CA -0.255 52.032 52.037 0.417 0.000 0.674 26 A CB 1.597 20.805 19.000 0.348 0.000 1.277 26 A HN 0.973 nan 8.150 nan 0.000 0.419 27 T N -1.279 113.521 114.554 0.410 0.000 2.907 27 T HA 0.653 5.003 4.350 0.001 0.000 0.292 27 T C -0.512 174.315 174.700 0.212 0.000 1.043 27 T CA -0.771 61.533 62.100 0.340 0.000 1.003 27 T CB 1.627 70.548 68.868 0.088 0.000 1.084 27 T HN 0.717 nan 8.240 nan 0.000 0.483 28 K N 1.800 122.281 120.400 0.135 0.000 2.292 28 K HA 0.297 4.618 4.320 0.001 0.000 0.290 28 K C 0.372 176.866 176.600 -0.176 0.000 1.083 28 K CA -0.311 55.842 56.287 -0.224 0.000 0.918 28 K CB 0.397 32.751 32.500 -0.243 0.000 1.089 28 K HN 0.701 nan 8.250 nan 0.000 0.473 29 S N 4.217 119.786 115.700 -0.217 0.000 2.563 29 S HA -0.014 4.456 4.470 0.001 0.000 0.294 29 S C 1.226 175.727 174.600 -0.164 0.000 1.279 29 S CA -0.413 57.675 58.200 -0.185 0.000 1.069 29 S CB 0.097 63.191 63.200 -0.178 0.000 0.828 29 S HN 0.634 nan 8.310 nan 0.000 0.497 30 I N 2.759 123.242 120.570 -0.145 0.000 3.883 30 I HA 0.372 4.543 4.170 0.001 0.000 0.326 30 I C -0.423 175.627 176.117 -0.111 0.000 1.283 30 I CA -0.150 61.078 61.300 -0.120 0.000 1.161 30 I CB 0.388 38.323 38.000 -0.109 0.000 1.012 30 I HN 0.296 nan 8.210 nan 0.000 0.421 31 V N 2.880 122.723 119.914 -0.119 0.000 2.465 31 V HA 0.279 4.399 4.120 0.001 0.000 0.263 31 V C -0.115 175.916 176.094 -0.104 0.000 0.981 31 V CA -0.771 61.467 62.300 -0.103 0.000 0.838 31 V CB 0.759 32.521 31.823 -0.101 0.000 1.068 31 V HN 0.221 nan 8.190 nan 0.000 0.458 32 K N 1.970 122.311 120.400 -0.098 0.000 2.355 32 K HA 0.481 4.802 4.320 0.001 0.000 0.270 32 K C 1.260 177.814 176.600 -0.077 0.000 1.003 32 K CA 0.590 56.820 56.287 -0.094 0.000 0.957 32 K CB 0.684 33.128 32.500 -0.093 0.000 0.939 32 K HN 0.916 nan 8.250 nan 0.000 0.482 33 G N 1.466 110.221 108.800 -0.074 0.000 2.141 33 G HA2 -0.290 3.670 3.960 0.001 0.000 0.242 33 G HA3 -0.290 3.670 3.960 0.001 0.000 0.242 33 G C -0.178 174.685 174.900 -0.062 0.000 0.982 33 G CA 0.263 45.326 45.100 -0.061 0.000 0.662 33 G HN 0.539 nan 8.290 nan 0.000 0.527 34 K N 0.197 120.552 120.400 -0.075 0.000 2.443 34 K HA 0.548 4.869 4.320 0.001 0.000 0.252 34 K C -0.602 175.943 176.600 -0.091 0.000 0.933 34 K CA -0.892 55.350 56.287 -0.075 0.000 0.792 34 K CB 1.026 33.481 32.500 -0.075 0.000 1.185 34 K HN 0.065 nan 8.250 nan 0.000 0.425 35 K N 3.359 123.708 120.400 -0.085 0.000 2.265 35 K HA 0.195 4.515 4.320 0.001 0.000 0.267 35 K C 0.727 177.278 176.600 -0.082 0.000 0.994 35 K CA -0.538 55.682 56.287 -0.112 0.000 0.860 35 K CB 1.938 34.371 32.500 -0.112 0.000 1.099 35 K HN 0.319 nan 8.250 nan 0.000 0.448 36 V N 2.495 122.364 119.914 -0.075 0.000 2.323 36 V HA -0.204 3.916 4.120 0.001 0.000 0.244 36 V C 0.893 177.075 176.094 0.147 0.000 1.041 36 V CA 1.351 63.673 62.300 0.037 0.000 1.025 36 V CB -0.445 31.434 31.823 0.093 0.000 0.656 36 V HN 0.795 nan 8.190 nan 0.000 0.451 37 Y N -1.419 118.869 120.300 -0.020 0.000 2.685 37 Y HA 0.639 5.189 4.550 0.001 0.000 0.257 37 Y C 0.029 175.942 175.900 0.023 0.000 1.053 37 Y CA -1.152 56.953 58.100 0.009 0.000 1.106 37 Y CB -0.890 37.589 38.460 0.032 0.000 1.193 37 Y HN 0.281 nan 8.280 nan 0.000 0.602 38 D N 1.166 121.478 120.400 -0.146 0.000 2.772 38 D HA -0.208 4.433 4.640 0.001 0.000 0.233 38 D C -0.769 175.387 176.300 -0.241 0.000 1.143 38 D CA 1.514 55.430 54.000 -0.139 0.000 0.700 38 D CB -0.509 40.271 40.800 -0.033 0.000 1.076 38 D HN 0.792 nan 8.370 nan 0.000 0.430 39 E N 0.082 119.990 120.200 -0.488 0.000 2.374 39 E HA 0.396 4.746 4.350 0.001 0.000 0.260 39 E C 0.391 176.880 176.600 -0.186 0.000 1.101 39 E CA -0.539 55.595 56.400 -0.443 0.000 0.907 39 E CB 0.559 29.850 29.700 -0.681 0.000 1.014 39 E HN -0.016 nan 8.360 nan 0.000 0.427 40 K N 1.130 121.479 120.400 -0.085 0.000 2.237 40 K HA 0.374 4.695 4.320 0.001 0.000 0.270 40 K C -0.111 176.482 176.600 -0.013 0.000 1.015 40 K CA -0.144 56.123 56.287 -0.032 0.000 0.949 40 K CB 0.552 33.053 32.500 0.002 0.000 0.976 40 K HN 0.535 nan 8.250 nan 0.000 0.472 41 I N 3.065 123.631 120.570 -0.007 0.000 2.608 41 I HA 0.355 4.526 4.170 0.001 0.000 0.295 41 I C -0.140 175.997 176.117 0.034 0.000 1.049 41 I CA -0.829 60.479 61.300 0.013 0.000 1.063 41 I CB 1.734 39.723 38.000 -0.019 0.000 1.248 41 I HN 0.308 nan 8.210 nan 0.000 0.424 42 I N 5.710 126.326 120.570 0.077 0.000 2.388 42 I HA 0.258 4.429 4.170 0.001 0.000 0.281 42 I C -0.103 176.086 176.117 0.121 0.000 1.046 42 I CA -0.525 60.825 61.300 0.084 0.000 1.187 42 I CB 1.028 39.073 38.000 0.076 0.000 1.351 42 I HN 0.430 nan 8.210 nan 0.000 0.472 43 K N 7.281 127.716 120.400 0.059 0.000 2.267 43 K HA 0.410 4.731 4.320 0.001 0.000 0.282 43 K C -0.738 175.891 176.600 0.047 0.000 1.078 43 K CA -0.464 55.846 56.287 0.039 0.000 0.903 43 K CB 0.684 33.185 32.500 0.001 0.000 1.111 43 K HN 0.468 nan 8.250 nan 0.000 0.475 44 I N 5.334 125.948 120.570 0.074 0.000 2.388 44 I HA 0.215 4.385 4.170 0.001 0.000 0.281 44 I C 1.086 177.219 176.117 0.026 0.000 1.046 44 I CA 0.075 61.413 61.300 0.064 0.000 1.187 44 I CB -0.146 37.927 38.000 0.123 0.000 1.351 44 I HN 1.061 nan 8.210 nan 0.000 0.472 45 G N 6.907 115.711 108.800 0.007 0.000 2.557 45 G HA2 -0.295 3.666 3.960 0.001 0.000 0.292 45 G HA3 -0.295 3.666 3.960 0.001 0.000 0.292 45 G C 0.610 175.496 174.900 -0.022 0.000 1.162 45 G CA 0.492 45.588 45.100 -0.007 0.000 0.964 45 G HN 0.444 nan 8.290 nan 0.000 0.541 46 D N 1.854 122.232 120.400 -0.035 0.000 2.366 46 D HA 0.160 4.800 4.640 0.001 0.000 0.205 46 D C 0.817 177.064 176.300 -0.089 0.000 1.022 46 D CA 0.388 54.355 54.000 -0.054 0.000 0.868 46 D CB 0.142 40.912 40.800 -0.050 0.000 0.953 46 D HN 0.497 nan 8.370 nan 0.000 0.514 47 E N 1.400 121.533 120.200 -0.110 0.000 2.354 47 E HA 0.188 4.539 4.350 0.001 0.000 0.269 47 E C -0.112 176.345 176.600 -0.238 0.000 1.036 47 E CA 0.324 56.587 56.400 -0.227 0.000 0.876 47 E CB 1.321 30.843 29.700 -0.297 0.000 1.009 47 E HN 0.169 nan 8.360 nan 0.000 0.416 48 E N 2.337 122.339 120.200 -0.329 0.000 2.216 48 E HA 0.210 4.561 4.350 0.001 0.000 0.260 48 E C -1.158 175.254 176.600 -0.313 0.000 0.880 48 E CA -0.462 55.806 56.400 -0.219 0.000 0.765 48 E CB 1.028 30.645 29.700 -0.140 0.000 1.174 48 E HN 0.346 nan 8.360 nan 0.000 0.417 49 Y N 1.849 122.104 120.300 -0.075 0.000 2.383 49 Y HA 0.251 4.802 4.550 0.001 0.000 0.344 49 Y C 0.551 176.449 175.900 -0.003 0.000 0.986 49 Y CA -0.636 57.434 58.100 -0.050 0.000 1.175 49 Y CB 0.805 39.227 38.460 -0.064 0.000 1.152 49 Y HN 0.165 nan 8.280 nan 0.000 0.511 50 R N 4.065 124.646 120.500 0.136 0.000 2.202 50 R HA 0.284 4.624 4.340 0.001 0.000 0.334 50 R C -0.669 175.786 176.300 0.260 0.000 1.036 50 R CA -0.722 55.453 56.100 0.125 0.000 0.878 50 R CB 0.727 31.041 30.300 0.022 0.000 1.067 50 R HN 0.555 nan 8.270 nan 0.000 0.457 51 I N 3.460 124.145 120.570 0.192 0.000 2.664 51 I HA -0.150 4.021 4.170 0.001 0.000 0.284 51 I C 0.355 176.658 176.117 0.310 0.000 1.154 51 I CA -0.029 61.397 61.300 0.210 0.000 1.402 51 I CB -0.100 37.973 38.000 0.121 0.000 1.395 51 I HN 0.533 nan 8.210 nan 0.000 0.545 52 W N 8.081 129.399 121.300 0.030 0.000 2.422 52 W HA 0.151 4.811 4.660 0.001 0.000 0.349 52 W C 0.537 176.999 176.519 -0.095 0.000 1.062 52 W CA -1.033 56.185 57.345 -0.211 0.000 1.497 52 W CB -0.252 28.948 29.460 -0.435 0.000 1.407 52 W HN 0.440 nan 8.180 nan 0.000 0.393 53 N N 7.511 126.410 118.700 0.331 0.000 2.427 53 N HA 0.014 4.754 4.740 0.001 0.000 0.269 53 N C -1.173 174.297 175.510 -0.066 0.000 1.235 53 N CA -1.308 51.833 53.050 0.152 0.000 0.934 53 N CB 1.302 39.968 38.487 0.298 0.000 1.121 53 N HN 0.223 nan 8.380 nan 0.000 0.480 54 P HA -0.078 nan 4.420 nan 0.000 0.223 54 P C 0.317 177.369 177.300 -0.414 0.000 1.151 54 P CA 0.903 63.612 63.100 -0.651 0.000 0.787 54 P CB 0.502 31.426 31.700 -1.293 0.000 0.788 55 N N 0.066 118.720 118.700 -0.076 0.000 2.457 55 N HA -0.049 4.691 4.740 0.001 0.000 0.180 55 N C 1.202 176.746 175.510 0.056 0.000 1.050 55 N CA 0.846 53.970 53.050 0.124 0.000 0.906 55 N CB 0.128 38.726 38.487 0.184 0.000 0.968 55 N HN 0.148 nan 8.380 nan 0.000 0.445 56 K N -0.474 119.938 120.400 0.020 0.000 2.380 56 K HA 0.212 4.533 4.320 0.001 0.000 0.198 56 K C -0.190 176.383 176.600 -0.045 0.000 1.070 56 K CA -0.004 56.278 56.287 -0.008 0.000 1.040 56 K CB 0.958 33.456 32.500 -0.002 0.000 0.903 56 K HN -0.138 nan 8.250 nan 0.000 0.549 57 S N 0.105 115.776 115.700 -0.048 0.000 2.733 57 S HA 0.297 4.767 4.470 0.001 0.000 0.294 57 S C 0.183 174.721 174.600 -0.104 0.000 1.149 57 S CA -0.661 57.535 58.200 -0.007 0.000 1.034 57 S CB 0.694 63.993 63.200 0.164 0.000 1.015 57 S HN 0.071 nan 8.310 nan 0.000 0.486 58 K N 2.708 123.107 120.400 -0.002 0.000 2.147 58 K HA -0.074 4.246 4.320 0.001 0.000 0.205 58 K C 1.635 178.200 176.600 -0.059 0.000 1.049 58 K CA 1.005 57.283 56.287 -0.015 0.000 0.936 58 K CB -0.187 32.364 32.500 0.086 0.000 0.722 58 K HN 0.520 nan 8.250 nan 0.000 0.446 59 L N 1.029 122.244 121.223 -0.013 0.000 2.072 59 L HA -0.048 4.293 4.340 0.001 0.000 0.205 59 L C 2.180 178.714 176.870 -0.560 0.000 1.079 59 L CA 1.596 56.370 54.840 -0.109 0.000 0.752 59 L CB -0.674 41.408 42.059 0.038 0.000 0.906 59 L HN 0.089 nan 8.230 nan 0.000 0.436 60 A N -0.497 121.754 122.820 -0.948 0.000 1.933 60 A HA -0.073 4.247 4.320 0.001 0.000 0.218 60 A C 2.450 179.563 177.584 -0.784 0.000 1.175 60 A CA 1.672 52.895 52.037 -1.357 0.000 0.628 60 A CB -1.095 16.958 19.000 -1.578 0.000 0.814 60 A HN 0.543 nan 8.150 nan 0.000 0.444 61 A N -0.054 122.383 122.820 -0.639 0.000 1.902 61 A HA 0.133 4.453 4.320 0.001 0.000 0.217 61 A C 2.502 179.898 177.584 -0.313 0.000 1.181 61 A CA 2.145 53.812 52.037 -0.618 0.000 0.623 61 A CB -1.003 17.758 19.000 -0.398 0.000 0.818 61 A HN 1.048 nan 8.150 nan 0.000 0.443 62 A N -0.100 122.572 122.820 -0.246 0.000 1.902 62 A HA -0.073 4.247 4.320 0.001 0.000 0.217 62 A C 2.131 179.622 177.584 -0.156 0.000 1.181 62 A CA 1.530 53.471 52.037 -0.159 0.000 0.623 62 A CB -0.586 18.334 19.000 -0.133 0.000 0.818 62 A HN 0.503 nan 8.150 nan 0.000 0.443 63 I N -0.085 120.345 120.570 -0.234 0.000 2.202 63 I HA -0.215 3.956 4.170 0.001 0.000 0.242 63 I C 2.167 178.224 176.117 -0.098 0.000 1.091 63 I CA 0.853 62.069 61.300 -0.139 0.000 1.368 63 I CB -0.280 37.598 38.000 -0.202 0.000 1.058 63 I HN 0.237 nan 8.210 nan 0.000 0.410 64 I N 0.818 121.274 120.570 -0.190 0.000 2.264 64 I HA -0.233 3.938 4.170 0.001 0.000 0.248 64 I C 1.969 178.079 176.117 -0.011 0.000 1.111 64 I CA 1.526 62.756 61.300 -0.116 0.000 1.382 64 I CB -0.946 36.925 38.000 -0.216 0.000 1.060 64 I HN 0.233 nan 8.210 nan 0.000 0.418 65 K N 0.625 121.024 120.400 -0.001 0.000 2.505 65 K HA 0.182 4.502 4.320 0.001 0.000 0.192 65 K C 1.096 177.697 176.600 0.003 0.000 1.025 65 K CA 0.623 56.933 56.287 0.038 0.000 1.086 65 K CB -0.089 32.449 32.500 0.063 0.000 0.840 65 K HN 0.475 nan 8.250 nan 0.000 0.514 66 G N 1.234 110.034 108.800 0.001 0.000 2.143 66 G HA2 -0.209 3.752 3.960 0.001 0.000 0.175 66 G HA3 -0.209 3.752 3.960 0.001 0.000 0.175 66 G C -0.243 174.675 174.900 0.029 0.000 1.004 66 G CA -0.330 44.778 45.100 0.012 0.000 0.671 66 G HN 0.253 nan 8.290 nan 0.000 0.512 67 L N 0.656 121.895 121.223 0.028 0.000 2.559 67 L HA 0.479 4.820 4.340 0.001 0.000 0.274 67 L C 1.332 178.301 176.870 0.164 0.000 1.205 67 L CA 0.595 55.451 54.840 0.027 0.000 0.907 67 L CB 0.530 42.555 42.059 -0.057 0.000 1.153 67 L HN 0.062 nan 8.230 nan 0.000 0.490 68 K N 3.674 124.149 120.400 0.124 0.000 2.365 68 K HA 0.268 4.589 4.320 0.001 0.000 0.195 68 K C 0.116 176.843 176.600 0.212 0.000 1.079 68 K CA 0.358 56.771 56.287 0.210 0.000 0.979 68 K CB 0.233 32.800 32.500 0.112 0.000 0.929 68 K HN 0.468 nan 8.250 nan 0.000 0.523 72 I N 2.730 123.239 120.570 -0.101 0.000 2.494 72 I HA 0.121 4.292 4.170 0.001 0.000 0.289 72 I C 0.599 176.704 176.117 -0.021 0.000 1.106 72 I CA 0.266 61.550 61.300 -0.026 0.000 1.369 72 I CB 0.365 38.363 38.000 -0.004 0.000 1.410 72 I HN -0.083 nan 8.210 nan 0.000 0.523 73 K N 6.118 126.521 120.400 0.004 0.000 2.354 73 K HA 0.476 4.796 4.320 0.001 0.000 0.238 73 K C 0.924 177.535 176.600 0.017 0.000 1.068 73 K CA -0.866 55.430 56.287 0.015 0.000 0.925 73 K CB 0.743 33.259 32.500 0.027 0.000 1.286 73 K HN 0.375 nan 8.250 nan 0.000 0.500 74 R N 0.959 121.472 120.500 0.022 0.000 2.096 74 R HA -0.137 4.203 4.340 0.001 0.000 0.235 74 R C 0.872 177.179 176.300 0.011 0.000 1.127 74 R CA 2.028 58.138 56.100 0.017 0.000 0.968 74 R CB -0.064 30.250 30.300 0.024 0.000 0.861 74 R HN 0.631 nan 8.270 nan 0.000 0.440 75 D N -0.595 119.818 120.400 0.021 0.000 2.388 75 D HA 0.038 4.679 4.640 0.001 0.000 0.221 75 D C -0.304 176.015 176.300 0.032 0.000 1.133 75 D CA -0.134 53.880 54.000 0.022 0.000 0.831 75 D CB 0.195 41.013 40.800 0.029 0.000 0.962 75 D HN -0.196 nan 8.370 nan 0.000 0.502 76 S N 0.363 116.083 115.700 0.033 0.000 2.576 76 S HA 0.204 4.675 4.470 0.001 0.000 0.276 76 S C 0.205 174.832 174.600 0.044 0.000 1.339 76 S CA -0.359 57.873 58.200 0.053 0.000 1.039 76 S CB 1.081 64.315 63.200 0.056 0.000 0.902 76 S HN 0.130 nan 8.310 nan 0.000 0.516 77 K N 2.340 122.788 120.400 0.080 0.000 2.339 77 K HA 0.521 4.842 4.320 0.001 0.000 0.264 77 K C -0.452 176.231 176.600 0.138 0.000 0.986 77 K CA -0.270 56.068 56.287 0.085 0.000 0.866 77 K CB 1.214 33.803 32.500 0.147 0.000 1.103 77 K HN 0.605 nan 8.250 nan 0.000 0.441 78 I N 1.933 122.571 120.570 0.114 0.000 2.569 78 I HA 0.410 4.581 4.170 0.001 0.000 0.296 78 I C -1.552 174.707 176.117 0.236 0.000 1.028 78 I CA -1.357 60.046 61.300 0.172 0.000 1.082 78 I CB 1.358 39.446 38.000 0.148 0.000 1.264 78 I HN 0.443 nan 8.210 nan 0.000 0.429 79 L N 7.412 128.779 121.223 0.240 0.000 2.262 79 L HA 0.411 4.751 4.340 0.001 0.000 0.288 79 L C -1.473 175.528 176.870 0.218 0.000 1.035 79 L CA -0.191 54.778 54.840 0.216 0.000 0.820 79 L CB 0.777 42.911 42.059 0.124 0.000 1.204 79 L HN 0.627 nan 8.230 nan 0.000 0.424 80 Y N 5.879 126.246 120.300 0.112 0.000 2.367 80 Y HA 0.613 5.163 4.550 0.001 0.000 0.342 80 Y C -1.058 174.901 175.900 0.098 0.000 0.979 80 Y CA -0.571 57.613 58.100 0.140 0.000 1.161 80 Y CB 0.816 39.329 38.460 0.088 0.000 1.155 80 Y HN 0.526 nan 8.280 nan 0.000 0.503 81 L N 6.042 127.252 121.223 -0.021 0.000 2.341 81 L HA 0.888 5.229 4.340 0.001 0.000 0.278 81 L C 0.041 176.911 176.870 -0.000 0.000 1.005 81 L CA -0.835 54.026 54.840 0.035 0.000 0.818 81 L CB 1.737 43.803 42.059 0.011 0.000 1.259 81 L HN 0.879 nan 8.230 nan 0.000 0.418 82 G N 1.670 110.549 108.800 0.131 0.000 2.453 82 G HA2 0.293 4.254 3.960 0.001 0.000 0.665 82 G HA3 0.293 4.254 3.960 0.001 0.000 0.665 82 G C -0.805 174.238 174.900 0.238 0.000 1.411 82 G CA -0.501 44.686 45.100 0.145 0.000 0.889 82 G HN 0.847 nan 8.290 nan 0.000 0.651 83 A N 0.594 123.514 122.820 0.167 0.000 2.540 83 A HA 0.763 5.084 4.320 0.001 0.000 0.239 83 A C 0.924 178.607 177.584 0.165 0.000 1.061 83 A CA 1.337 53.462 52.037 0.146 0.000 0.758 83 A CB 0.703 19.767 19.000 0.107 0.000 0.991 83 A HN 2.346 nan 8.150 nan 0.000 0.502 84 S N 0.478 116.247 115.700 0.115 0.000 2.537 84 S HA 0.561 5.031 4.470 0.001 0.000 0.271 84 S C 0.141 174.746 174.600 0.008 0.000 1.148 84 S CA 0.164 58.408 58.200 0.072 0.000 0.868 84 S CB 1.344 64.583 63.200 0.064 0.000 1.115 84 S HN 1.797 nan 8.310 nan 0.000 0.461 85 A N 1.719 124.533 122.820 -0.010 0.000 2.308 85 A HA 0.597 4.917 4.320 0.001 0.000 0.217 85 A C 1.421 178.975 177.584 -0.051 0.000 1.216 85 A CA 0.770 52.794 52.037 -0.021 0.000 0.864 85 A CB -0.853 18.142 19.000 -0.008 0.000 0.902 85 A HN 2.134 nan 8.150 nan 0.000 0.499 86 G N -2.028 106.718 108.800 -0.089 0.000 2.231 86 G HA2 -0.259 3.701 3.960 0.001 0.000 0.206 86 G HA3 -0.259 3.701 3.960 0.001 0.000 0.206 86 G C 1.075 175.890 174.900 -0.141 0.000 0.996 86 G CA 0.705 45.730 45.100 -0.125 0.000 0.645 86 G HN 0.330 nan 8.290 nan 0.000 0.498 87 T N 1.364 115.819 114.554 -0.165 0.000 2.529 87 T HA -0.144 4.207 4.350 0.001 0.000 0.261 87 T C 2.462 177.121 174.700 -0.068 0.000 1.110 87 T CA 2.646 64.583 62.100 -0.270 0.000 1.192 87 T CB -0.827 67.773 68.868 -0.447 0.000 0.864 87 T HN 0.394 nan 8.240 nan 0.000 0.407 88 T N 2.442 117.001 114.554 0.009 0.000 2.746 88 T HA -0.054 4.297 4.350 0.001 0.000 0.267 88 T C -0.570 174.081 174.700 -0.082 0.000 1.039 88 T CA 1.304 63.469 62.100 0.108 0.000 1.142 88 T CB -1.270 67.726 68.868 0.214 0.000 0.866 88 T HN 0.331 nan 8.240 nan 0.000 0.444 89 P HA -0.112 nan 4.420 nan 0.000 0.216 89 P C 1.956 179.086 177.300 -0.284 0.000 1.150 89 P CA 1.434 64.269 63.100 -0.441 0.000 0.837 89 P CB -0.212 31.125 31.700 -0.606 0.000 0.786 90 S N -1.774 113.776 115.700 -0.251 0.000 2.368 90 S HA -0.222 4.249 4.470 0.001 0.000 0.224 90 S C 1.781 176.157 174.600 -0.374 0.000 1.029 90 S CA 1.304 59.334 58.200 -0.282 0.000 0.988 90 S CB -1.650 61.391 63.200 -0.265 0.000 0.838 90 S HN 0.260 nan 8.310 nan 0.000 0.462 91 H N 0.552 119.391 119.070 -0.385 0.000 2.395 91 H HA 0.173 4.730 4.556 0.001 0.000 0.299 91 H C 2.145 177.158 175.328 -0.525 0.000 1.070 91 H CA 1.326 56.986 56.048 -0.647 0.000 1.356 91 H CB -0.174 28.735 29.762 -1.421 0.000 1.401 91 H HN 0.236 nan 8.280 nan 0.000 0.524 92 V N 0.604 120.366 119.914 -0.252 0.000 2.427 92 V HA -0.242 3.878 4.120 0.001 0.000 0.248 92 V C 2.488 178.498 176.094 -0.140 0.000 1.051 92 V CA 1.577 63.783 62.300 -0.156 0.000 1.048 92 V CB -0.807 30.964 31.823 -0.087 0.000 0.666 92 V HN 0.568 nan 8.190 nan 0.000 0.456 93 A N -0.310 122.408 122.820 -0.171 0.000 1.969 93 A HA -0.208 4.112 4.320 0.001 0.000 0.218 93 A C 1.972 179.474 177.584 -0.137 0.000 1.169 93 A CA 1.796 53.742 52.037 -0.152 0.000 0.635 93 A CB -0.484 18.413 19.000 -0.171 0.000 0.810 93 A HN 0.518 nan 8.150 nan 0.000 0.445 94 D N 0.164 120.466 120.400 -0.165 0.000 2.117 94 D HA -0.099 4.542 4.640 0.001 0.000 0.198 94 D C 1.864 178.122 176.300 -0.069 0.000 0.982 94 D CA 1.158 55.080 54.000 -0.129 0.000 0.828 94 D CB -0.301 40.404 40.800 -0.157 0.000 0.967 94 D HN 0.527 nan 8.370 nan 0.000 0.464 95 I N 1.028 121.553 120.570 -0.075 0.000 2.113 95 I HA -0.187 3.983 4.170 0.001 0.000 0.238 95 I C 1.519 177.625 176.117 -0.018 0.000 1.070 95 I CA 1.020 62.305 61.300 -0.025 0.000 1.332 95 I CB -0.264 37.720 38.000 -0.027 0.000 1.044 95 I HN -0.111 nan 8.210 nan 0.000 0.402 96 A N 1.653 124.450 122.820 -0.037 0.000 3.135 96 A HA 0.017 4.337 4.320 0.001 0.000 0.253 96 A C 1.173 178.730 177.584 -0.044 0.000 1.638 96 A CA -0.110 51.908 52.037 -0.030 0.000 1.295 96 A CB -0.867 18.114 19.000 -0.031 0.000 1.106 96 A HN 0.541 nan 8.150 nan 0.000 0.648 97 D N 0.255 120.634 120.400 -0.036 0.000 2.264 97 D HA -0.137 4.504 4.640 0.001 0.000 0.208 97 D C 0.710 176.988 176.300 -0.036 0.000 0.966 97 D CA 0.934 54.908 54.000 -0.043 0.000 0.864 97 D CB 0.153 40.932 40.800 -0.035 0.000 0.933 97 D HN 0.337 nan 8.370 nan 0.000 0.499 98 K N 0.404 120.790 120.400 -0.023 0.000 2.399 98 K HA 0.316 4.637 4.320 0.001 0.000 0.204 98 K C 0.897 177.486 176.600 -0.018 0.000 1.023 98 K CA -0.043 56.235 56.287 -0.016 0.000 1.127 98 K CB 1.636 34.135 32.500 -0.001 0.000 0.856 98 K HN 0.221 nan 8.250 nan 0.000 0.514 99 G N 0.305 109.085 108.800 -0.033 0.000 3.217 99 G HA2 0.731 4.691 3.960 0.001 0.000 0.213 99 G HA3 0.731 4.691 3.960 0.001 0.000 0.213 99 G C -0.830 174.018 174.900 -0.088 0.000 1.294 99 G CA -0.570 44.507 45.100 -0.040 0.000 0.987 99 G HN 0.033 nan 8.290 nan 0.000 0.584 100 I N -0.593 119.901 120.570 -0.126 0.000 2.802 100 I HA 0.421 4.592 4.170 0.001 0.000 0.298 100 I C -1.155 174.781 176.117 -0.302 0.000 1.176 100 I CA -0.944 60.200 61.300 -0.260 0.000 1.025 100 I CB 2.774 40.537 38.000 -0.395 0.000 1.243 100 I HN 0.110 nan 8.210 nan 0.000 0.424 101 V N 5.123 124.830 119.914 -0.345 0.000 2.409 101 V HA 0.332 4.452 4.120 0.001 0.000 0.290 101 V C -1.171 174.753 176.094 -0.283 0.000 1.017 101 V CA -0.670 61.492 62.300 -0.231 0.000 0.841 101 V CB 1.101 32.844 31.823 -0.133 0.000 1.003 101 V HN 0.404 nan 8.190 nan 0.000 0.426 102 Y N 2.912 123.195 120.300 -0.028 0.000 2.404 102 Y HA 0.616 5.167 4.550 0.001 0.000 0.344 102 Y C 0.732 176.603 175.900 -0.048 0.000 0.995 102 Y CA -0.448 57.607 58.100 -0.075 0.000 1.201 102 Y CB 1.228 39.609 38.460 -0.132 0.000 1.151 102 Y HN 0.687 nan 8.280 nan 0.000 0.517 103 A N 5.613 128.462 122.820 0.048 0.000 2.280 103 A HA 0.576 4.897 4.320 0.001 0.000 0.320 103 A C -0.608 176.969 177.584 -0.012 0.000 1.366 103 A CA -0.642 51.413 52.037 0.030 0.000 0.938 103 A CB -0.172 18.778 19.000 -0.083 0.000 1.157 103 A HN 0.583 nan 8.150 nan 0.000 0.536 104 I N 2.828 123.395 120.570 -0.005 0.000 2.325 104 I HA 0.374 4.545 4.170 0.001 0.000 0.291 104 I C -0.148 175.975 176.117 0.010 0.000 1.019 104 I CA -0.024 61.212 61.300 -0.106 0.000 1.302 104 I CB 0.565 38.428 38.000 -0.230 0.000 1.401 104 I HN 0.536 nan 8.210 nan 0.000 0.485 105 E N 4.985 125.187 120.200 0.002 0.000 2.292 105 E HA 0.158 4.508 4.350 0.001 0.000 0.272 105 E C -0.203 176.442 176.600 0.075 0.000 0.881 105 E CA -0.589 55.846 56.400 0.058 0.000 0.754 105 E CB 2.442 32.161 29.700 0.031 0.000 1.201 105 E HN 0.528 nan 8.360 nan 0.000 0.425 106 Y N 2.195 122.503 120.300 0.013 0.000 2.231 106 Y HA 0.226 4.777 4.550 0.001 0.000 0.294 106 Y C 0.646 176.554 175.900 0.012 0.000 1.120 106 Y CA 0.959 59.068 58.100 0.016 0.000 1.141 106 Y CB 0.457 38.932 38.460 0.026 0.000 1.022 106 Y HN 0.574 nan 8.280 nan 0.000 0.523 107 A N 1.121 123.970 122.820 0.049 0.000 2.320 107 A HA 0.319 4.639 4.320 0.001 0.000 0.287 107 A C -1.819 175.732 177.584 -0.055 0.000 1.181 107 A CA -1.224 50.798 52.037 -0.025 0.000 0.831 107 A CB 0.025 19.078 19.000 0.089 0.000 1.102 107 A HN 0.324 nan 8.150 nan 0.000 0.513 108 P HA -0.151 nan 4.420 nan 0.000 0.218 108 P C 1.372 178.652 177.300 -0.034 0.000 1.148 108 P CA 1.226 64.286 63.100 -0.067 0.000 0.822 108 P CB 0.150 31.807 31.700 -0.072 0.000 0.784 109 R N -1.277 119.212 120.500 -0.018 0.000 2.148 109 R HA 0.046 4.387 4.340 0.001 0.000 0.223 109 R C 1.304 177.605 176.300 0.002 0.000 1.088 109 R CA 0.430 56.527 56.100 -0.005 0.000 0.985 109 R CB -0.467 29.837 30.300 0.006 0.000 0.880 109 R HN 0.261 nan 8.270 nan 0.000 0.451 113 E N 1.201 121.391 120.200 -0.017 0.000 2.072 113 E HA -0.166 4.185 4.350 0.001 0.000 0.191 113 E C 1.693 178.277 176.600 -0.027 0.000 0.985 113 E CA 1.424 57.815 56.400 -0.015 0.000 0.801 113 E CB 0.065 29.762 29.700 -0.005 0.000 0.750 113 E HN 0.125 nan 8.360 nan 0.000 0.452 114 L N 0.946 122.148 121.223 -0.036 0.000 2.083 114 L HA -0.157 4.184 4.340 0.001 0.000 0.209 114 L C 2.006 178.836 176.870 -0.065 0.000 1.083 114 L CA 1.399 56.203 54.840 -0.060 0.000 0.752 114 L CB -0.286 41.731 42.059 -0.070 0.000 0.899 114 L HN 0.064 nan 8.230 nan 0.000 0.433 115 L N -0.434 120.757 121.223 -0.053 0.000 2.141 115 L HA -0.162 4.179 4.340 0.001 0.000 0.209 115 L C 2.157 178.999 176.870 -0.048 0.000 1.094 115 L CA 1.472 56.280 54.840 -0.053 0.000 0.763 115 L CB -1.031 41.002 42.059 -0.044 0.000 0.908 115 L HN 0.323 nan 8.230 nan 0.000 0.437 116 D N -0.875 119.502 120.400 -0.038 0.000 2.162 116 D HA -0.039 4.602 4.640 0.001 0.000 0.203 116 D C 2.185 178.464 176.300 -0.035 0.000 0.967 116 D CA 1.309 55.290 54.000 -0.032 0.000 0.840 116 D CB 0.082 40.868 40.800 -0.022 0.000 0.972 116 D HN 0.310 nan 8.370 nan 0.000 0.482 117 A N 0.110 122.907 122.820 -0.037 0.000 1.930 117 A HA -0.078 4.243 4.320 0.001 0.000 0.215 117 A C 1.924 179.472 177.584 -0.060 0.000 1.176 117 A CA 0.662 52.678 52.037 -0.036 0.000 0.632 117 A CB -0.264 18.720 19.000 -0.028 0.000 0.819 117 A HN 0.314 nan 8.150 nan 0.000 0.445 118 C N -0.224 119.028 119.300 -0.079 0.000 2.492 118 C HA 0.571 5.031 4.460 0.001 0.000 0.317 118 C C 2.432 177.369 174.990 -0.088 0.000 1.347 118 C CA -0.684 58.273 59.018 -0.100 0.000 1.759 118 C CB -1.722 25.942 27.740 -0.127 0.000 2.127 118 C HN 0.687 nan 8.230 nan 0.000 0.579 119 A N 2.115 124.892 122.820 -0.071 0.000 1.870 119 A HA -0.284 4.037 4.320 0.001 0.000 0.219 119 A C 1.850 179.395 177.584 -0.065 0.000 1.286 119 A CA 1.978 53.978 52.037 -0.062 0.000 0.682 119 A CB -0.511 18.458 19.000 -0.052 0.000 0.844 119 A HN 0.706 nan 8.150 nan 0.000 0.460 120 E N -0.515 119.644 120.200 -0.069 0.000 2.476 120 E HA 0.027 4.378 4.350 0.001 0.000 0.191 120 E C 0.116 176.669 176.600 -0.079 0.000 1.064 120 E CA -0.205 56.154 56.400 -0.069 0.000 0.866 120 E CB 0.048 29.710 29.700 -0.064 0.000 0.952 120 E HN 0.421 nan 8.360 nan 0.000 0.492 121 R N 1.531 121.976 120.500 -0.092 0.000 2.608 121 R HA 0.083 4.423 4.340 0.001 0.000 0.277 121 R C 0.396 176.636 176.300 -0.101 0.000 1.341 121 R CA 0.007 56.044 56.100 -0.105 0.000 1.199 121 R CB 0.109 30.332 30.300 -0.127 0.000 1.156 121 R HN 0.221 nan 8.270 nan 0.000 0.558 122 E N 1.206 121.353 120.200 -0.088 0.000 2.472 122 E HA -0.149 4.202 4.350 0.001 0.000 0.200 122 E C 0.957 177.500 176.600 -0.096 0.000 1.046 122 E CA 0.571 56.921 56.400 -0.082 0.000 0.871 122 E CB 0.155 29.815 29.700 -0.066 0.000 0.806 122 E HN 0.540 nan 8.360 nan 0.000 0.533 123 N N 0.822 119.456 118.700 -0.110 0.000 2.398 123 N HA -0.039 4.701 4.740 0.001 0.000 0.188 123 N C 0.319 175.725 175.510 -0.173 0.000 1.122 123 N CA 0.259 53.229 53.050 -0.133 0.000 0.866 123 N CB 0.125 38.541 38.487 -0.120 0.000 0.970 123 N HN 0.117 nan 8.380 nan 0.000 0.462 124 I N 1.552 122.028 120.570 -0.157 0.000 2.304 124 I HA 0.281 4.451 4.170 0.001 0.000 0.291 124 I C -0.213 175.817 176.117 -0.146 0.000 1.018 124 I CA -0.598 60.601 61.300 -0.169 0.000 1.260 124 I CB 1.120 39.024 38.000 -0.160 0.000 1.390 124 I HN -0.162 nan 8.210 nan 0.000 0.475 125 I N 9.129 129.602 120.570 -0.162 0.000 2.330 125 I HA 0.279 4.450 4.170 0.001 0.000 0.286 125 I C -2.114 173.984 176.117 -0.031 0.000 1.025 125 I CA -1.947 59.302 61.300 -0.085 0.000 1.197 125 I CB 1.360 39.317 38.000 -0.072 0.000 1.358 125 I HN 0.283 nan 8.210 nan 0.000 0.467 126 P HA 0.281 nan 4.420 nan 0.000 0.276 126 P C -0.705 176.572 177.300 -0.037 0.000 1.230 126 P CA 0.071 63.144 63.100 -0.045 0.000 0.776 126 P CB 1.336 33.005 31.700 -0.051 0.000 0.888 127 I N 3.617 124.147 120.570 -0.066 0.000 2.497 127 I HA 0.163 4.334 4.170 0.001 0.000 0.284 127 I C -0.054 175.998 176.117 -0.108 0.000 1.060 127 I CA -1.061 60.180 61.300 -0.099 0.000 1.071 127 I CB 2.033 39.917 38.000 -0.193 0.000 1.216 127 I HN 0.154 nan 8.210 nan 0.000 0.442 128 L N 6.700 127.881 121.223 -0.071 0.000 2.456 128 L HA 0.675 5.016 4.340 0.001 0.000 0.277 128 L C 0.419 177.266 176.870 -0.039 0.000 1.124 128 L CA 0.919 55.720 54.840 -0.066 0.000 0.880 128 L CB 0.008 42.022 42.059 -0.075 0.000 1.192 128 L HN 0.738 nan 8.230 nan 0.000 0.463 129 G N 3.062 111.858 108.800 -0.005 0.000 2.606 129 G HA2 0.295 4.256 3.960 0.001 0.000 0.300 129 G HA3 0.295 4.256 3.960 0.001 0.000 0.300 129 G C -2.029 173.017 174.900 0.243 0.000 1.360 129 G CA -0.602 44.567 45.100 0.114 0.000 0.783 129 G HN 0.345 nan 8.290 nan 0.000 0.484 130 D N -0.106 120.489 120.400 0.324 0.000 2.381 130 D HA 0.549 5.189 4.640 0.001 0.000 0.235 130 D C 1.186 177.655 176.300 0.281 0.000 1.068 130 D CA 0.077 54.252 54.000 0.291 0.000 0.832 130 D CB 1.662 42.599 40.800 0.228 0.000 1.101 130 D HN 0.506 nan 8.370 nan 0.000 0.515 131 A N 4.153 127.106 122.820 0.221 0.000 2.125 131 A HA -0.202 4.118 4.320 0.001 0.000 0.219 131 A C 1.750 179.422 177.584 0.147 0.000 1.156 131 A CA 1.034 53.215 52.037 0.241 0.000 0.671 131 A CB -0.377 18.714 19.000 0.152 0.000 0.794 131 A HN 0.581 nan 8.150 nan 0.000 0.459 132 N N -0.332 118.416 118.700 0.079 0.000 2.467 132 N HA -0.008 4.732 4.740 0.001 0.000 0.184 132 N C -0.056 175.447 175.510 -0.011 0.000 1.106 132 N CA 0.655 53.721 53.050 0.027 0.000 0.892 132 N CB -0.018 38.470 38.487 0.001 0.000 0.969 132 N HN 0.400 nan 8.380 nan 0.000 0.454 133 K N 0.265 120.649 120.400 -0.027 0.000 2.954 133 K HA 0.225 4.546 4.320 0.001 0.000 0.171 133 K C -2.128 174.245 176.600 -0.379 0.000 1.079 133 K CA -1.365 54.836 56.287 -0.144 0.000 0.908 133 K CB 1.875 34.332 32.500 -0.072 0.000 1.142 133 K HN 0.078 nan 8.250 nan 0.000 0.613 134 P HA -0.256 nan 4.420 nan 0.000 0.222 134 P C 1.108 177.572 177.300 -1.393 0.000 1.147 134 P CA 1.180 63.635 63.100 -1.074 0.000 0.790 134 P CB 0.367 31.703 31.700 -0.606 0.000 0.780 135 Q N 0.874 119.855 119.800 -1.365 0.000 2.226 135 Q HA -0.160 4.180 4.340 0.001 0.000 0.204 135 Q C 1.598 177.200 176.000 -0.663 0.000 0.975 135 Q CA 1.435 56.428 55.803 -1.350 0.000 0.866 135 Q CB -0.993 27.215 28.738 -0.883 0.000 0.915 135 Q HN 0.362 nan 8.270 nan 0.000 0.440 136 E N 0.528 120.418 120.200 -0.516 0.000 2.204 136 E HA -0.139 4.211 4.350 0.001 0.000 0.194 136 E C 0.677 177.211 176.600 -0.109 0.000 0.989 136 E CA 1.308 57.570 56.400 -0.229 0.000 0.824 136 E CB -0.079 29.564 29.700 -0.094 0.000 0.756 136 E HN 0.744 nan 8.360 nan 0.000 0.477 137 Y N -3.048 117.198 120.300 -0.090 0.000 2.636 137 Y HA 0.629 5.179 4.550 0.001 0.000 0.260 137 Y C 1.520 177.403 175.900 -0.028 0.000 1.177 137 Y CA -0.136 57.919 58.100 -0.075 0.000 1.209 137 Y CB -0.211 38.178 38.460 -0.117 0.000 1.166 137 Y HN -0.117 nan 8.280 nan 0.000 0.531 138 A N 0.841 123.673 122.820 0.019 0.000 2.121 138 A HA -0.121 4.199 4.320 0.001 0.000 0.218 138 A C 1.490 179.196 177.584 0.203 0.000 1.154 138 A CA 1.346 53.538 52.037 0.259 0.000 0.679 138 A CB -0.436 18.601 19.000 0.063 0.000 0.795 138 A HN 0.459 nan 8.150 nan 0.000 0.458 139 N N -0.662 118.100 118.700 0.102 0.000 2.383 139 N HA 0.214 4.955 4.740 0.001 0.000 0.192 139 N C 0.974 176.519 175.510 0.058 0.000 1.141 139 N CA 0.495 53.595 53.050 0.084 0.000 0.851 139 N CB 0.156 38.679 38.487 0.060 0.000 0.976 139 N HN 0.606 nan 8.380 nan 0.000 0.465 140 I N -1.269 119.320 120.570 0.032 0.000 3.673 140 I HA 0.088 4.259 4.170 0.001 0.000 0.281 140 I C 0.094 176.110 176.117 -0.169 0.000 1.182 140 I CA 0.219 61.508 61.300 -0.019 0.000 1.391 140 I CB 0.375 38.367 38.000 -0.014 0.000 1.383 140 I HN -0.270 nan 8.210 nan 0.000 0.456 141 V N 4.060 123.759 119.914 -0.359 0.000 2.405 141 V HA 0.086 4.207 4.120 0.001 0.000 0.264 141 V C 0.323 176.208 176.094 -0.349 0.000 1.048 141 V CA -0.174 61.610 62.300 -0.860 0.000 0.966 141 V CB 0.005 31.098 31.823 -1.217 0.000 1.015 141 V HN 0.227 nan 8.190 nan 0.000 0.477 142 E N 3.680 123.749 120.200 -0.218 0.000 2.369 142 E HA 0.248 4.598 4.350 0.001 0.000 0.255 142 E C -0.153 176.531 176.600 0.140 0.000 1.172 142 E CA -0.897 55.546 56.400 0.071 0.000 0.932 142 E CB 0.689 30.480 29.700 0.152 0.000 1.040 142 E HN 0.366 nan 8.360 nan 0.000 0.454 143 K N 1.546 122.063 120.400 0.196 0.000 2.511 143 K HA 0.024 4.344 4.320 0.001 0.000 0.280 143 K C -0.067 176.658 176.600 0.208 0.000 1.008 143 K CA 0.183 56.601 56.287 0.218 0.000 1.050 143 K CB 0.110 32.712 32.500 0.171 0.000 0.889 143 K HN 0.380 nan 8.250 nan 0.000 0.484 144 V N -0.568 119.481 119.914 0.224 0.000 2.850 144 V HA 0.324 4.444 4.120 0.001 0.000 0.315 144 V C 0.748 176.960 176.094 0.196 0.000 1.064 144 V CA -0.547 61.883 62.300 0.217 0.000 0.979 144 V CB 1.705 33.666 31.823 0.229 0.000 1.039 144 V HN 0.618 nan 8.190 nan 0.000 0.452 145 D N 0.876 121.390 120.400 0.191 0.000 2.240 145 D HA 0.170 4.811 4.640 0.001 0.000 0.206 145 D C 0.253 176.697 176.300 0.241 0.000 0.963 145 D CA 1.209 55.330 54.000 0.202 0.000 0.863 145 D CB 1.176 42.081 40.800 0.174 0.000 0.973 145 D HN 0.433 nan 8.370 nan 0.000 0.501 146 V N 1.315 121.359 119.914 0.217 0.000 2.888 146 V HA 0.384 4.504 4.120 0.001 0.000 0.309 146 V C -0.578 175.641 176.094 0.209 0.000 1.114 146 V CA -0.757 61.682 62.300 0.232 0.000 0.940 146 V CB 3.111 35.051 31.823 0.196 0.000 1.021 146 V HN -0.095 nan 8.190 nan 0.000 0.426 147 I N 3.500 124.191 120.570 0.202 0.000 2.406 147 I HA 0.435 4.605 4.170 0.001 0.000 0.290 147 I C -1.502 174.694 176.117 0.133 0.000 0.999 147 I CA -0.689 60.709 61.300 0.162 0.000 1.124 147 I CB 1.799 39.880 38.000 0.135 0.000 1.289 147 I HN 0.691 nan 8.210 nan 0.000 0.441 148 Y N 6.562 126.843 120.300 -0.031 0.000 2.328 148 Y HA 0.443 4.994 4.550 0.001 0.000 0.337 148 Y C -0.470 175.271 175.900 -0.265 0.000 0.966 148 Y CA -0.412 57.605 58.100 -0.138 0.000 1.136 148 Y CB 1.234 39.593 38.460 -0.168 0.000 1.170 148 Y HN 0.545 nan 8.280 nan 0.000 0.470 149 E N 4.506 124.313 120.200 -0.654 0.000 2.210 149 E HA 0.242 4.592 4.350 0.001 0.000 0.266 149 E C -1.820 174.463 176.600 -0.528 0.000 0.883 149 E CA -0.661 55.464 56.400 -0.459 0.000 0.761 149 E CB 1.249 30.811 29.700 -0.231 0.000 1.156 149 E HN 0.670 nan 8.360 nan 0.000 0.412 150 D N 4.417 124.638 120.400 -0.297 0.000 2.621 150 D HA 0.145 4.786 4.640 0.001 0.000 0.274 150 D C -1.795 174.497 176.300 -0.014 0.000 1.215 150 D CA -0.311 53.613 54.000 -0.127 0.000 0.810 150 D CB 1.018 41.819 40.800 0.002 0.000 1.248 150 D HN 0.188 nan 8.370 nan 0.000 0.517 151 V N 0.459 120.360 119.914 -0.021 0.000 2.443 151 V HA 0.860 4.980 4.120 0.001 0.000 0.293 151 V C -0.232 175.868 176.094 0.010 0.000 1.021 151 V CA -0.746 61.560 62.300 0.011 0.000 0.848 151 V CB 1.313 33.139 31.823 0.006 0.000 0.998 151 V HN 0.360 nan 8.190 nan 0.000 0.424 152 A N 5.660 128.497 122.820 0.028 0.000 2.990 152 A HA 0.642 4.962 4.320 0.001 0.000 0.282 152 A C 0.261 177.846 177.584 0.001 0.000 1.688 152 A CA -0.133 51.915 52.037 0.018 0.000 1.391 152 A CB -0.553 18.474 19.000 0.045 0.000 1.112 152 A HN 0.964 nan 8.150 nan 0.000 0.588 153 Q N 1.017 120.810 119.800 -0.011 0.000 2.456 153 Q HA 0.302 4.642 4.340 0.001 0.000 0.283 153 Q C -2.213 173.772 176.000 -0.024 0.000 1.084 153 Q CA -2.033 53.760 55.803 -0.018 0.000 0.801 153 Q CB 2.314 31.041 28.738 -0.018 0.000 1.434 153 Q HN 0.196 nan 8.270 nan 0.000 0.419 154 P HA -0.149 nan 4.420 nan 0.000 0.220 154 P C 0.377 177.661 177.300 -0.026 0.000 1.148 154 P CA 1.277 64.359 63.100 -0.030 0.000 0.803 154 P CB 0.207 31.890 31.700 -0.028 0.000 0.782 155 N N -0.266 118.421 118.700 -0.020 0.000 2.251 155 N HA -0.045 4.695 4.740 0.001 0.000 0.217 155 N C 1.319 176.823 175.510 -0.010 0.000 1.124 155 N CA -0.000 53.042 53.050 -0.013 0.000 0.843 155 N CB -0.894 37.588 38.487 -0.010 0.000 1.024 155 N HN 0.292 nan 8.380 nan 0.000 0.501 156 Q N -0.137 119.653 119.800 -0.016 0.000 2.152 156 Q HA -0.123 4.218 4.340 0.001 0.000 0.206 156 Q C 1.687 177.675 176.000 -0.020 0.000 0.985 156 Q CA 1.871 57.663 55.803 -0.018 0.000 0.863 156 Q CB -0.401 28.322 28.738 -0.024 0.000 0.904 156 Q HN 0.307 nan 8.270 nan 0.000 0.422 157 A N 2.405 125.210 122.820 -0.025 0.000 1.873 157 A HA -0.257 4.064 4.320 0.001 0.000 0.215 157 A C 2.073 179.670 177.584 0.021 0.000 1.186 157 A CA 1.565 53.587 52.037 -0.025 0.000 0.616 157 A CB -0.675 18.299 19.000 -0.043 0.000 0.823 157 A HN 0.708 nan 8.150 nan 0.000 0.442 158 E N -0.083 120.132 120.200 0.025 0.000 2.204 158 E HA -0.146 4.205 4.350 0.001 0.000 0.195 158 E C 1.764 178.396 176.600 0.054 0.000 0.990 158 E CA 1.304 57.732 56.400 0.047 0.000 0.821 158 E CB -0.466 29.254 29.700 0.033 0.000 0.750 158 E HN 0.626 nan 8.360 nan 0.000 0.477 159 I N 0.461 121.054 120.570 0.039 0.000 2.252 159 I HA -0.210 3.960 4.170 0.001 0.000 0.245 159 I C 2.444 178.598 176.117 0.063 0.000 1.102 159 I CA 0.626 61.955 61.300 0.048 0.000 1.385 159 I CB -0.159 37.862 38.000 0.035 0.000 1.064 159 I HN 0.203 nan 8.210 nan 0.000 0.414 160 L N 0.946 122.200 121.223 0.050 0.000 2.046 160 L HA -0.163 4.177 4.340 0.001 0.000 0.208 160 L C 2.276 179.215 176.870 0.114 0.000 1.077 160 L CA 1.835 56.714 54.840 0.065 0.000 0.747 160 L CB -0.347 41.714 42.059 0.004 0.000 0.896 160 L HN 0.105 nan 8.230 nan 0.000 0.432 161 I N -0.673 119.984 120.570 0.145 0.000 2.252 161 I HA -0.302 3.868 4.170 0.001 0.000 0.245 161 I C 2.554 178.681 176.117 0.016 0.000 1.102 161 I CA 1.396 62.772 61.300 0.126 0.000 1.385 161 I CB -0.381 37.734 38.000 0.192 0.000 1.064 161 I HN 0.277 nan 8.210 nan 0.000 0.414 162 K N 0.928 121.369 120.400 0.069 0.000 2.057 162 K HA -0.171 4.149 4.320 0.001 0.000 0.207 162 K C 1.907 178.588 176.600 0.134 0.000 1.049 162 K CA 1.426 57.779 56.287 0.110 0.000 0.931 162 K CB -0.043 32.523 32.500 0.109 0.000 0.714 162 K HN 0.340 nan 8.250 nan 0.000 0.440 163 N N 0.131 118.893 118.700 0.103 0.000 2.331 163 N HA -0.106 4.635 4.740 0.001 0.000 0.180 163 N C 1.633 177.170 175.510 0.045 0.000 1.019 163 N CA 0.925 54.082 53.050 0.178 0.000 0.881 163 N CB 0.063 38.712 38.487 0.270 0.000 0.972 163 N HN 0.229 nan 8.380 nan 0.000 0.435 164 A N 1.817 124.508 122.820 -0.215 0.000 1.898 164 A HA -0.106 4.214 4.320 0.001 0.000 0.216 164 A C 2.154 179.286 177.584 -0.753 0.000 1.181 164 A CA 1.126 52.732 52.037 -0.719 0.000 0.620 164 A CB -0.240 17.894 19.000 -1.444 0.000 0.819 164 A HN 0.173 nan 8.150 nan 0.000 0.442 165 K N -1.484 118.653 120.400 -0.438 0.000 2.063 165 K HA -0.213 4.108 4.320 0.001 0.000 0.208 165 K C 1.823 178.250 176.600 -0.288 0.000 1.048 165 K CA 1.762 57.950 56.287 -0.164 0.000 0.928 165 K CB -0.273 32.161 32.500 -0.110 0.000 0.713 165 K HN 0.695 nan 8.250 nan 0.000 0.442 166 W N -0.437 120.604 121.300 -0.432 0.000 2.407 166 W HA -0.065 4.595 4.660 0.001 0.000 0.305 166 W C 1.622 177.654 176.519 -0.813 0.000 1.196 166 W CA 0.828 57.716 57.345 -0.762 0.000 1.311 166 W CB -0.052 28.629 29.460 -1.298 0.000 1.135 166 W HN -0.008 nan 8.180 nan 0.000 0.514 167 F N -2.480 117.555 119.950 0.142 0.000 2.740 167 F HA 0.280 4.807 4.527 0.001 0.000 0.304 167 F C 0.489 176.300 175.800 0.017 0.000 1.098 167 F CA -0.426 57.622 58.000 0.081 0.000 1.258 167 F CB -0.918 38.137 39.000 0.092 0.000 1.061 167 F HN -0.434 nan 8.300 nan 0.000 0.598 168 L N 2.604 123.843 121.223 0.026 0.000 2.361 168 L HA 0.247 4.588 4.340 0.001 0.000 0.278 168 L C 0.316 177.230 176.870 0.073 0.000 1.113 168 L CA -0.473 54.343 54.840 -0.039 0.000 0.849 168 L CB 0.125 41.985 42.059 -0.332 0.000 1.155 168 L HN -0.021 nan 8.230 nan 0.000 0.452 169 K N 4.125 124.622 120.400 0.162 0.000 2.380 169 K HA 0.059 4.380 4.320 0.001 0.000 0.267 169 K C 0.071 176.836 176.600 0.274 0.000 0.990 169 K CA -0.241 56.161 56.287 0.191 0.000 0.946 169 K CB 0.403 33.000 32.500 0.161 0.000 0.937 169 K HN 0.437 nan 8.250 nan 0.000 0.491 170 K N 1.188 121.715 120.400 0.211 0.000 2.416 170 K HA -0.020 4.300 4.320 0.001 0.000 0.283 170 K C 0.651 177.299 176.600 0.079 0.000 1.037 170 K CA 1.051 57.416 56.287 0.131 0.000 0.995 170 K CB 0.430 32.935 32.500 0.009 0.000 0.938 170 K HN 0.862 nan 8.250 nan 0.000 0.475 171 G N 2.743 111.562 108.800 0.032 0.000 2.213 171 G HA2 -0.237 3.723 3.960 0.001 0.000 0.236 171 G HA3 -0.237 3.723 3.960 0.001 0.000 0.236 171 G C 0.502 175.380 174.900 -0.037 0.000 0.991 171 G CA 0.057 45.144 45.100 -0.021 0.000 0.629 171 G HN 0.928 nan 8.290 nan 0.000 0.517 172 G N -0.874 107.984 108.800 0.097 0.000 2.611 172 G HA2 0.517 4.478 3.960 0.001 0.000 0.273 172 G HA3 0.517 4.478 3.960 0.001 0.000 0.273 172 G C -0.491 174.456 174.900 0.078 0.000 1.305 172 G CA -0.276 44.935 45.100 0.186 0.000 1.010 172 G HN 0.397 nan 8.290 nan 0.000 0.509 173 Y N -1.647 118.799 120.300 0.243 0.000 2.499 173 Y HA 0.599 5.149 4.550 0.001 0.000 0.347 173 Y C 0.807 176.868 175.900 0.269 0.000 0.987 173 Y CA -0.156 58.106 58.100 0.271 0.000 1.044 173 Y CB 2.343 40.908 38.460 0.174 0.000 1.245 173 Y HN 0.782 nan 8.280 nan 0.000 0.461 177 A N 8.647 131.357 122.820 -0.182 0.000 2.279 177 A HA 0.706 5.027 4.320 0.001 0.000 0.306 177 A C -0.603 177.012 177.584 0.051 0.000 1.300 177 A CA -0.264 51.751 52.037 -0.037 0.000 0.925 177 A CB 0.071 19.058 19.000 -0.022 0.000 1.152 177 A HN 0.572 nan 8.150 nan 0.000 0.544 178 I N 2.684 123.336 120.570 0.137 0.000 2.339 178 I HA 0.257 4.428 4.170 0.001 0.000 0.290 178 I C 0.397 176.568 176.117 0.091 0.000 0.994 178 I CA -0.426 60.978 61.300 0.173 0.000 1.191 178 I CB 1.720 39.942 38.000 0.370 0.000 1.343 178 I HN 0.646 nan 8.210 nan 0.000 0.458 179 K N 5.869 126.174 120.400 -0.159 0.000 2.268 179 K HA 0.438 4.759 4.320 0.001 0.000 0.276 179 K C 0.851 177.322 176.600 -0.214 0.000 1.080 179 K CA -0.204 55.771 56.287 -0.519 0.000 0.910 179 K CB 1.309 33.508 32.500 -0.502 0.000 1.163 179 K HN 0.795 nan 8.250 nan 0.000 0.465 180 A N 5.370 128.061 122.820 -0.214 0.000 1.903 180 A HA -0.192 4.129 4.320 0.001 0.000 0.219 180 A C 1.778 179.217 177.584 -0.243 0.000 1.191 180 A CA 1.285 53.075 52.037 -0.411 0.000 0.638 180 A CB -0.288 18.253 19.000 -0.764 0.000 0.823 180 A HN 0.798 nan 8.150 nan 0.000 0.451 181 R N 0.399 120.800 120.500 -0.164 0.000 2.285 181 R HA -0.071 4.269 4.340 0.001 0.000 0.213 181 R C 2.208 178.462 176.300 -0.076 0.000 1.068 181 R CA 1.307 57.348 56.100 -0.099 0.000 1.004 181 R CB -0.769 29.500 30.300 -0.050 0.000 0.873 181 R HN 0.768 nan 8.270 nan 0.000 0.467 182 S N -0.561 115.090 115.700 -0.083 0.000 2.527 182 S HA 0.071 4.541 4.470 0.001 0.000 0.222 182 S C 1.813 176.380 174.600 -0.056 0.000 0.985 182 S CA 0.245 58.413 58.200 -0.053 0.000 0.921 182 S CB -0.042 63.133 63.200 -0.042 0.000 0.772 182 S HN 0.204 nan 8.310 nan 0.000 0.529 183 I N 0.447 120.970 120.570 -0.079 0.000 3.039 183 I HA 0.291 4.461 4.170 0.001 0.000 0.270 183 I C 0.282 176.356 176.117 -0.073 0.000 1.150 183 I CA 0.296 61.551 61.300 -0.075 0.000 1.448 183 I CB 0.368 38.313 38.000 -0.092 0.000 1.197 183 I HN 0.258 nan 8.210 nan 0.000 0.450 184 D N 0.066 120.413 120.400 -0.089 0.000 2.977 184 D HA 0.184 4.824 4.640 0.001 0.000 0.220 184 D C 0.118 176.374 176.300 -0.074 0.000 1.267 184 D CA -0.072 53.883 54.000 -0.076 0.000 0.884 184 D CB 2.880 43.630 40.800 -0.084 0.000 1.667 184 D HN -0.062 nan 8.370 nan 0.000 0.536 185 V N 0.893 120.775 119.914 -0.052 0.000 3.647 185 V HA 0.232 4.352 4.120 0.001 0.000 0.279 185 V C 1.015 177.086 176.094 -0.038 0.000 1.314 185 V CA 0.618 62.892 62.300 -0.043 0.000 1.125 185 V CB 0.403 32.209 31.823 -0.029 0.000 0.907 185 V HN 0.493 nan 8.190 nan 0.000 0.434 186 T N -0.760 113.769 114.554 -0.041 0.000 3.085 186 T HA 0.222 4.572 4.350 0.001 0.000 0.241 186 T C 0.822 175.498 174.700 -0.040 0.000 0.988 186 T CA 0.039 62.119 62.100 -0.034 0.000 1.117 186 T CB 0.227 69.079 68.868 -0.028 0.000 0.978 186 T HN 0.408 nan 8.240 nan 0.000 0.454 187 K N 2.423 122.793 120.400 -0.050 0.000 2.344 187 K HA 0.078 4.398 4.320 0.001 0.000 0.260 187 K C -0.056 176.505 176.600 -0.065 0.000 0.988 187 K CA 0.006 56.260 56.287 -0.054 0.000 0.909 187 K CB 0.301 32.762 32.500 -0.064 0.000 0.968 187 K HN 0.236 nan 8.250 nan 0.000 0.505 188 D N 1.363 121.731 120.400 -0.052 0.000 2.390 188 D HA 0.028 4.669 4.640 0.001 0.000 0.249 188 D C -1.779 174.468 176.300 -0.089 0.000 1.144 188 D CA -1.806 52.166 54.000 -0.047 0.000 0.880 188 D CB 1.229 42.018 40.800 -0.018 0.000 1.182 188 D HN 0.146 nan 8.370 nan 0.000 0.451 189 P HA -0.167 nan 4.420 nan 0.000 0.216 189 P C 1.196 178.396 177.300 -0.167 0.000 1.150 189 P CA 1.333 64.281 63.100 -0.253 0.000 0.843 189 P CB 0.267 31.901 31.700 -0.110 0.000 0.787 190 K N -0.301 120.127 120.400 0.048 0.000 2.097 190 K HA -0.177 4.143 4.320 0.001 0.000 0.206 190 K C 1.879 178.543 176.600 0.107 0.000 1.049 190 K CA 1.245 57.626 56.287 0.157 0.000 0.933 190 K CB -0.114 32.452 32.500 0.109 0.000 0.717 190 K HN -0.000 nan 8.250 nan 0.000 0.442 191 E N 0.469 120.682 120.200 0.021 0.000 2.158 191 E HA -0.101 4.250 4.350 0.001 0.000 0.191 191 E C 2.021 178.609 176.600 -0.020 0.000 0.982 191 E CA 0.782 57.188 56.400 0.010 0.000 0.823 191 E CB -0.044 29.650 29.700 -0.010 0.000 0.766 191 E HN 0.409 nan 8.360 nan 0.000 0.468 192 I N 0.366 120.867 120.570 -0.115 0.000 2.179 192 I HA -0.250 3.921 4.170 0.001 0.000 0.242 192 I C 2.073 178.125 176.117 -0.109 0.000 1.088 192 I CA 0.981 62.169 61.300 -0.186 0.000 1.357 192 I CB -0.295 37.485 38.000 -0.366 0.000 1.051 192 I HN -0.034 nan 8.210 nan 0.000 0.409 193 F N 1.223 121.214 119.950 0.068 0.000 2.171 193 F HA -0.191 4.337 4.527 0.001 0.000 0.300 193 F C 2.529 178.400 175.800 0.118 0.000 1.090 193 F CA 1.333 59.428 58.000 0.158 0.000 1.293 193 F CB -0.798 38.342 39.000 0.233 0.000 1.013 193 F HN -0.015 nan 8.300 nan 0.000 0.486 194 K N 0.707 121.257 120.400 0.250 0.000 2.026 194 K HA -0.205 4.116 4.320 0.001 0.000 0.208 194 K C 1.877 178.517 176.600 0.066 0.000 1.048 194 K CA 1.888 58.263 56.287 0.147 0.000 0.929 194 K CB -0.175 32.387 32.500 0.104 0.000 0.713 194 K HN 0.276 nan 8.250 nan 0.000 0.439 195 E N -0.038 120.182 120.200 0.034 0.000 2.106 195 E HA -0.175 4.175 4.350 0.001 0.000 0.192 195 E C 2.276 178.856 176.600 -0.034 0.000 0.984 195 E CA 0.804 57.202 56.400 -0.004 0.000 0.806 195 E CB 0.103 29.793 29.700 -0.017 0.000 0.750 195 E HN 0.313 nan 8.360 nan 0.000 0.458 196 Q N 0.811 120.583 119.800 -0.048 0.000 2.079 196 Q HA -0.153 4.188 4.340 0.001 0.000 0.200 196 Q C 2.028 177.877 176.000 -0.251 0.000 0.974 196 Q CA 1.113 56.837 55.803 -0.131 0.000 0.840 196 Q CB -0.238 28.430 28.738 -0.117 0.000 0.898 196 Q HN 0.196 nan 8.270 nan 0.000 0.430 197 K N 1.072 121.305 120.400 -0.280 0.000 2.063 197 K HA -0.185 4.136 4.320 0.001 0.000 0.208 197 K C 1.760 178.293 176.600 -0.112 0.000 1.048 197 K CA 1.465 57.576 56.287 -0.293 0.000 0.928 197 K CB 0.103 32.560 32.500 -0.072 0.000 0.713 197 K HN 0.202 nan 8.250 nan 0.000 0.442 198 E N 0.456 120.626 120.200 -0.051 0.000 2.077 198 E HA -0.176 4.175 4.350 0.001 0.000 0.193 198 E C 2.091 178.685 176.600 -0.011 0.000 0.989 198 E CA 1.353 57.744 56.400 -0.015 0.000 0.800 198 E CB -0.102 29.596 29.700 -0.003 0.000 0.746 198 E HN 0.362 nan 8.360 nan 0.000 0.452 199 I N 1.032 121.586 120.570 -0.028 0.000 2.226 199 I HA -0.292 3.879 4.170 0.001 0.000 0.245 199 I C 2.342 178.479 176.117 0.033 0.000 1.100 199 I CA 1.058 62.355 61.300 -0.005 0.000 1.374 199 I CB -0.217 37.770 38.000 -0.022 0.000 1.057 199 I HN 0.126 nan 8.210 nan 0.000 0.413 200 L N 0.219 121.444 121.223 0.003 0.000 2.046 200 L HA -0.207 4.134 4.340 0.001 0.000 0.208 200 L C 2.510 179.513 176.870 0.222 0.000 1.077 200 L CA 1.497 56.401 54.840 0.108 0.000 0.747 200 L CB -0.596 41.414 42.059 -0.080 0.000 0.896 200 L HN 0.261 nan 8.230 nan 0.000 0.432 201 E N 0.164 120.430 120.200 0.110 0.000 2.072 201 E HA -0.191 4.159 4.350 0.001 0.000 0.191 201 E C 2.279 178.919 176.600 0.066 0.000 0.985 201 E CA 1.096 57.558 56.400 0.104 0.000 0.801 201 E CB -0.155 29.579 29.700 0.056 0.000 0.750 201 E HN 0.490 nan 8.360 nan 0.000 0.452 202 A N 1.075 123.926 122.820 0.051 0.000 2.015 202 A HA -0.050 4.271 4.320 0.001 0.000 0.219 202 A C 2.331 179.938 177.584 0.038 0.000 1.163 202 A CA 1.419 53.472 52.037 0.026 0.000 0.646 202 A CB -0.684 18.328 19.000 0.021 0.000 0.806 202 A HN 0.337 nan 8.150 nan 0.000 0.448 203 G N -1.855 107.007 108.800 0.104 0.000 2.572 203 G HA2 0.330 4.290 3.960 0.001 0.000 0.216 203 G HA3 0.330 4.290 3.960 0.001 0.000 0.216 203 G C 1.018 175.990 174.900 0.120 0.000 1.133 203 G CA 0.748 45.944 45.100 0.159 0.000 0.791 203 G HN 1.624 nan 8.290 nan 0.000 0.538 204 G N -1.793 107.000 108.800 -0.012 0.000 2.234 204 G HA2 -0.119 3.841 3.960 0.001 0.000 0.153 204 G HA3 -0.119 3.841 3.960 0.001 0.000 0.153 204 G C -0.115 174.538 174.900 -0.412 0.000 1.013 204 G CA -0.625 44.228 45.100 -0.412 0.000 0.712 204 G HN 0.176 nan 8.290 nan 0.000 0.491 205 F N 0.991 120.985 119.950 0.074 0.000 2.425 205 F HA 0.684 5.211 4.527 0.001 0.000 0.331 205 F C 0.580 176.395 175.800 0.026 0.000 1.085 205 F CA -0.773 57.293 58.000 0.111 0.000 1.028 205 F CB 1.908 41.009 39.000 0.169 0.000 1.177 205 F HN -0.061 nan 8.300 nan 0.000 0.487 206 K N 4.200 124.747 120.400 0.245 0.000 2.367 206 K HA 0.390 4.711 4.320 0.001 0.000 0.263 206 K C -1.043 175.661 176.600 0.173 0.000 1.000 206 K CA -0.601 55.768 56.287 0.136 0.000 0.891 206 K CB 0.502 33.038 32.500 0.060 0.000 1.117 206 K HN 0.441 nan 8.250 nan 0.000 0.443 207 I N 6.391 127.054 120.570 0.154 0.000 2.581 207 I HA -0.059 4.112 4.170 0.001 0.000 0.285 207 I C 1.276 177.481 176.117 0.146 0.000 1.129 207 I CA 0.282 61.679 61.300 0.161 0.000 1.397 207 I CB 0.574 38.676 38.000 0.170 0.000 1.399 207 I HN 0.545 nan 8.210 nan 0.000 0.537 208 V N 1.479 121.490 119.914 0.162 0.000 3.661 208 V HA 0.422 4.543 4.120 0.001 0.000 0.271 208 V C 0.332 176.495 176.094 0.115 0.000 1.315 208 V CA 0.302 62.691 62.300 0.148 0.000 1.072 208 V CB 0.591 32.536 31.823 0.204 0.000 0.830 208 V HN 0.690 nan 8.190 nan 0.000 0.443 209 D N -0.042 120.419 120.400 0.101 0.000 2.654 209 D HA 0.456 5.096 4.640 0.001 0.000 0.231 209 D C -1.581 174.708 176.300 -0.018 0.000 1.239 209 D CA -0.185 53.838 54.000 0.038 0.000 0.790 209 D CB 2.862 43.676 40.800 0.024 0.000 1.480 209 D HN 0.394 nan 8.370 nan 0.000 0.442 210 E N 1.833 121.966 120.200 -0.112 0.000 2.313 210 E HA 0.456 4.806 4.350 0.001 0.000 0.280 210 E C -1.820 174.608 176.600 -0.286 0.000 0.898 210 E CA -0.601 55.612 56.400 -0.311 0.000 0.803 210 E CB 1.545 31.068 29.700 -0.295 0.000 1.286 210 E HN 0.122 nan 8.360 nan 0.000 0.401 211 V N 3.580 123.291 119.914 -0.338 0.000 2.483 211 V HA 0.231 4.351 4.120 0.001 0.000 0.297 211 V C -0.434 175.501 176.094 -0.264 0.000 1.027 211 V CA -0.939 61.220 62.300 -0.234 0.000 0.855 211 V CB 1.661 33.393 31.823 -0.151 0.000 0.995 211 V HN 0.683 nan 8.190 nan 0.000 0.424 212 D N 4.652 124.926 120.400 -0.210 0.000 2.336 212 D HA 0.199 4.839 4.640 0.001 0.000 0.249 212 D C 0.903 177.161 176.300 -0.069 0.000 1.213 212 D CA -0.349 53.545 54.000 -0.176 0.000 0.870 212 D CB 1.071 41.791 40.800 -0.134 0.000 1.076 212 D HN 0.646 nan 8.370 nan 0.000 0.483 213 I N 1.178 121.731 120.570 -0.028 0.000 3.826 213 I HA 0.125 4.295 4.170 0.001 0.000 0.319 213 I C 1.522 177.699 176.117 0.101 0.000 1.394 213 I CA -0.419 60.927 61.300 0.078 0.000 1.197 213 I CB -0.047 37.994 38.000 0.068 0.000 1.096 213 I HN 0.345 nan 8.210 nan 0.000 0.409 214 E N 3.179 123.393 120.200 0.023 0.000 2.246 214 E HA -0.273 4.078 4.350 0.001 0.000 0.232 214 E C -0.779 175.763 176.600 -0.097 0.000 1.087 214 E CA 3.104 59.494 56.400 -0.017 0.000 0.964 214 E CB -1.443 28.238 29.700 -0.032 0.000 0.827 214 E HN 0.434 nan 8.360 nan 0.000 0.476 215 P HA -0.100 nan 4.420 nan 0.000 0.214 215 P C 1.394 178.426 177.300 -0.446 0.000 1.162 215 P CA 1.656 64.482 63.100 -0.457 0.000 0.879 215 P CB -0.383 30.825 31.700 -0.819 0.000 0.786 216 F N -0.859 119.062 119.950 -0.050 0.000 2.234 216 F HA -0.019 4.508 4.527 0.001 0.000 0.299 216 F C 0.971 176.714 175.800 -0.095 0.000 1.087 216 F CA 0.928 58.889 58.000 -0.065 0.000 1.340 216 F CB -0.515 38.438 39.000 -0.079 0.000 1.031 216 F HN -0.125 nan 8.300 nan 0.000 0.500 217 E N 0.273 120.491 120.200 0.029 0.000 2.291 217 E HA 0.243 4.594 4.350 0.001 0.000 0.276 217 E C -0.895 175.718 176.600 0.022 0.000 0.896 217 E CA -0.570 55.764 56.400 -0.110 0.000 0.774 217 E CB 1.869 31.316 29.700 -0.421 0.000 1.227 217 E HN 0.129 nan 8.360 nan 0.000 0.413 218 K N 1.867 122.319 120.400 0.087 0.000 2.297 218 K HA 0.154 4.474 4.320 0.001 0.000 0.286 218 K C -0.467 176.314 176.600 0.303 0.000 1.053 218 K CA -0.334 56.044 56.287 0.152 0.000 0.940 218 K CB 0.512 33.066 32.500 0.091 0.000 1.019 218 K HN 0.352 nan 8.250 nan 0.000 0.475 219 D N 2.010 122.566 120.400 0.259 0.000 2.699 219 D HA -0.169 4.471 4.640 0.001 0.000 0.239 219 D C -0.962 175.592 176.300 0.423 0.000 1.136 219 D CA 1.168 55.359 54.000 0.320 0.000 0.668 219 D CB -1.044 39.860 40.800 0.173 0.000 1.060 219 D HN 0.551 nan 8.370 nan 0.000 0.429 220 H N -1.864 117.344 119.070 0.231 0.000 2.600 220 H HA 0.724 5.280 4.556 0.001 0.000 0.357 220 H C 0.114 175.378 175.328 -0.107 0.000 1.106 220 H CA -0.564 55.578 56.048 0.158 0.000 1.193 220 H CB 1.747 31.559 29.762 0.084 0.000 1.594 220 H HN -0.102 nan 8.280 nan 0.000 0.526 224 V N 1.936 121.926 119.914 0.127 0.000 2.577 224 V HA 0.956 5.076 4.120 0.001 0.000 0.303 224 V C -0.225 175.967 176.094 0.163 0.000 1.042 224 V CA -0.573 61.795 62.300 0.113 0.000 0.872 224 V CB 1.836 33.721 31.823 0.104 0.000 0.998 224 V HN 1.001 nan 8.190 nan 0.000 0.423 225 G N 3.730 112.630 108.800 0.166 0.000 2.659 225 G HA2 0.741 4.702 3.960 0.001 0.000 0.296 225 G HA3 0.741 4.702 3.960 0.001 0.000 0.296 225 G C -1.272 173.849 174.900 0.368 0.000 1.369 225 G CA -0.707 44.542 45.100 0.248 0.000 0.937 225 G HN 0.586 nan 8.290 nan 0.000 0.485 226 I N 1.323 122.014 120.570 0.201 0.000 2.365 226 I HA 0.189 4.359 4.170 0.001 0.000 0.291 226 I C 0.021 176.225 176.117 0.146 0.000 1.004 226 I CA -0.615 60.623 61.300 -0.104 0.000 1.311 226 I CB 1.562 39.392 38.000 -0.282 0.000 1.401 226 I HN 0.510 nan 8.210 nan 0.000 0.491 227 W N 7.457 128.670 121.300 -0.145 0.000 2.546 227 W HA 0.103 4.763 4.660 0.001 0.000 0.323 227 W C 0.427 176.793 176.519 -0.255 0.000 1.272 227 W CA -0.520 56.613 57.345 -0.354 0.000 1.404 227 W CB 0.972 30.243 29.460 -0.315 0.000 1.411 227 W HN 0.705 nan 8.180 nan 0.000 0.480 228 E N 3.791 123.570 120.200 -0.702 0.000 2.060 228 E HA 0.190 4.540 4.350 0.001 0.000 0.189 228 E C 1.196 177.269 176.600 -0.879 0.000 0.974 228 E CA 1.077 57.114 56.400 -0.606 0.000 0.808 228 E CB 0.138 29.581 29.700 -0.428 0.000 0.768 228 E HN 0.670 nan 8.360 nan 0.000 0.453 229 G N 0.268 108.189 108.800 -1.465 0.000 2.350 229 G HA2 0.073 4.033 3.960 0.001 0.000 0.276 229 G HA3 0.073 4.033 3.960 0.001 0.000 0.276 229 G C -1.168 173.152 174.900 -0.967 0.000 1.313 229 G CA -0.816 43.560 45.100 -1.207 0.000 0.903 229 G HN -0.046 nan 8.290 nan 0.000 0.490 230 K N 0.000 120.129 120.400 -0.452 0.000 2.780 230 K HA 0.000 4.320 4.320 0.001 0.000 0.191 230 K CA 0.000 56.139 56.287 -0.247 0.000 0.838 230 K CB 0.000 32.424 32.500 -0.127 0.000 1.064 230 K HN 0.000 nan 8.250 nan 0.000 0.543