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 2qis_1_A DATA FIRST_RESID 22 DATA SEQUENCE DVYAQEKQDF VQHFSQIVRV LTEDEXXHPE IGDAIARLKE VLEYNAIGGK DATA SEQUENCE YNRGLTVVVA FRELVEPRKQ DADSLQRAWT VGWCVELLQA FFLVADDIMD DATA SEQUENCE SSLTRRGQIC WYQKPGVGLD AINDANLLEA CIYRLLKLYC REQPYYLNLI DATA SEQUENCE ELFLQSSYQT EIGQTLDLLT APQGNVDLVR FTEKRYKSIV KYKSAFYSFY DATA SEQUENCE LPIAAAMYMA GIDGEKEHAN AKKILLEMGE FFQIQDDYLD LFGDPSVTGK DATA SEQUENCE IGTDIQDNKC SWLVVQCLQR ATPEQYQILK ENYGQKEAEK VARVKALYEE DATA SEQUENCE LDLPAVFLQY EEDSYSHIMA LIEQYAAPLP PAVFLGLARK IY 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.378 176.300 0.130 0.000 2.045 22 D CA 0.000 54.069 54.000 0.114 0.000 0.868 22 D CB 0.000 40.880 40.800 0.134 0.000 0.688 23 V N 0.208 120.210 119.914 0.146 0.000 2.568 23 V HA -0.125 4.008 4.120 0.021 0.000 0.253 23 V C 1.796 177.908 176.094 0.031 0.000 1.072 23 V CA 2.263 64.608 62.300 0.074 0.000 1.084 23 V CB -1.104 30.735 31.823 0.027 0.000 0.676 23 V HN 0.746 nan 8.190 nan 0.000 0.469 24 Y N 0.737 121.035 120.300 -0.003 0.000 2.163 24 Y HA -0.001 4.562 4.550 0.022 0.000 0.288 24 Y C 2.607 178.509 175.900 0.005 0.000 1.136 24 Y CA 1.617 59.707 58.100 -0.017 0.000 1.147 24 Y CB -1.083 37.362 38.460 -0.024 0.000 0.987 24 Y HN 0.300 nan 8.280 nan 0.000 0.509 25 A N 0.052 122.980 122.820 0.180 0.000 1.940 25 A HA -0.269 4.063 4.320 0.021 0.000 0.219 25 A C 2.276 179.910 177.584 0.083 0.000 1.176 25 A CA 2.327 54.433 52.037 0.115 0.000 0.631 25 A CB -1.291 17.766 19.000 0.094 0.000 0.814 25 A HN 0.502 nan 8.150 nan 0.000 0.446 26 Q N -0.558 119.284 119.800 0.071 0.000 2.079 26 Q HA -0.160 4.193 4.340 0.021 0.000 0.200 26 Q C 1.778 177.811 176.000 0.055 0.000 0.974 26 Q CA 1.706 57.542 55.803 0.055 0.000 0.840 26 Q CB -0.609 28.155 28.738 0.044 0.000 0.898 26 Q HN 0.746 nan 8.270 nan 0.000 0.430 27 E N -0.463 119.757 120.200 0.034 0.000 2.442 27 E HA 0.014 4.377 4.350 0.021 0.000 0.195 27 E C 1.796 178.436 176.600 0.066 0.000 1.030 27 E CA 0.703 57.131 56.400 0.046 0.000 0.869 27 E CB 0.223 29.902 29.700 -0.034 0.000 0.857 27 E HN 0.723 nan 8.360 nan 0.000 0.505 28 K N 1.509 121.948 120.400 0.065 0.000 2.002 28 K HA -0.245 4.088 4.320 0.021 0.000 0.209 28 K C 2.523 179.184 176.600 0.101 0.000 1.048 28 K CA 2.091 58.441 56.287 0.106 0.000 0.930 28 K CB -0.080 32.496 32.500 0.126 0.000 0.714 28 K HN 0.053 nan 8.250 nan 0.000 0.438 29 Q N 1.405 121.241 119.800 0.061 0.000 2.029 29 Q HA -0.280 4.073 4.340 0.021 0.000 0.209 29 Q C 1.911 177.882 176.000 -0.049 0.000 0.999 29 Q CA 2.338 58.154 55.803 0.022 0.000 0.857 29 Q CB -1.286 27.467 28.738 0.023 0.000 0.926 29 Q HN 0.510 nan 8.270 nan 0.000 0.415 30 D N -0.955 119.393 120.400 -0.086 0.000 2.149 30 D HA -0.092 4.561 4.640 0.021 0.000 0.198 30 D C 1.606 177.556 176.300 -0.585 0.000 0.990 30 D CA 1.390 55.197 54.000 -0.322 0.000 0.839 30 D CB -0.384 40.294 40.800 -0.205 0.000 0.948 30 D HN 0.557 nan 8.370 nan 0.000 0.460 31 F N 1.190 120.862 119.950 -0.463 0.000 2.084 31 F HA -0.186 4.353 4.527 0.020 0.000 0.296 31 F C 2.273 178.038 175.800 -0.060 0.000 1.111 31 F CA 1.026 58.797 58.000 -0.381 0.000 1.224 31 F CB -0.452 38.404 39.000 -0.241 0.000 0.991 31 F HN -0.222 nan 8.300 nan 0.000 0.471 32 V N 0.504 120.388 119.914 -0.051 0.000 2.407 32 V HA -0.320 3.812 4.120 0.021 0.000 0.248 32 V C 2.270 178.324 176.094 -0.067 0.000 1.055 32 V CA 2.177 64.433 62.300 -0.073 0.000 1.049 32 V CB -0.841 30.945 31.823 -0.062 0.000 0.662 32 V HN 0.423 nan 8.190 nan 0.000 0.455 33 Q N -0.843 118.891 119.800 -0.110 0.000 2.226 33 Q HA -0.248 4.105 4.340 0.021 0.000 0.204 33 Q C 2.148 178.061 176.000 -0.145 0.000 0.975 33 Q CA 1.652 57.385 55.803 -0.118 0.000 0.866 33 Q CB -0.234 28.428 28.738 -0.127 0.000 0.915 33 Q HN 0.763 nan 8.270 nan 0.000 0.440 34 H N -0.533 118.346 119.070 -0.320 0.000 2.524 34 H HA -0.099 4.469 4.556 0.020 0.000 0.282 34 H C 1.373 176.478 175.328 -0.372 0.000 1.016 34 H CA 0.732 56.595 56.048 -0.307 0.000 1.270 34 H CB -0.042 29.526 29.762 -0.323 0.000 1.394 34 H HN 0.224 nan 8.280 nan 0.000 0.568 35 F N 0.861 120.438 119.950 -0.622 0.000 2.171 35 F HA -0.214 4.325 4.527 0.021 0.000 0.300 35 F C 2.643 178.058 175.800 -0.642 0.000 1.090 35 F CA 1.540 58.936 58.000 -1.007 0.000 1.293 35 F CB -0.618 37.772 39.000 -1.017 0.000 1.013 35 F HN 0.281 nan 8.300 nan 0.000 0.486 36 S N -0.480 114.981 115.700 -0.400 0.000 2.383 36 S HA -0.315 4.167 4.470 0.021 0.000 0.229 36 S C 2.084 176.433 174.600 -0.418 0.000 1.030 36 S CA 1.395 59.378 58.200 -0.361 0.000 1.002 36 S CB -0.964 62.127 63.200 -0.182 0.000 0.829 36 S HN 0.711 nan 8.310 nan 0.000 0.467 37 Q N 0.350 119.886 119.800 -0.439 0.000 2.079 37 Q HA -0.068 4.285 4.340 0.021 0.000 0.200 37 Q C 2.068 177.790 176.000 -0.463 0.000 0.974 37 Q CA 1.282 56.846 55.803 -0.399 0.000 0.840 37 Q CB -0.165 28.331 28.738 -0.402 0.000 0.898 37 Q HN 0.513 nan 8.270 nan 0.000 0.430 38 I N 0.558 120.711 120.570 -0.694 0.000 2.118 38 I HA -0.265 3.917 4.170 0.021 0.000 0.241 38 I C 2.428 178.214 176.117 -0.551 0.000 1.070 38 I CA 1.077 61.999 61.300 -0.629 0.000 1.327 38 I CB -1.321 36.159 38.000 -0.867 0.000 1.034 38 I HN 0.138 nan 8.210 nan 0.000 0.405 39 V N 0.817 120.281 119.914 -0.750 0.000 2.343 39 V HA -0.243 3.890 4.120 0.021 0.000 0.247 39 V C 2.710 178.602 176.094 -0.336 0.000 1.051 39 V CA 1.586 63.543 62.300 -0.572 0.000 1.036 39 V CB -0.717 30.715 31.823 -0.652 0.000 0.654 39 V HN 0.364 nan 8.190 nan 0.000 0.451 40 R N -0.335 119.983 120.500 -0.302 0.000 2.080 40 R HA -0.140 4.213 4.340 0.021 0.000 0.236 40 R C 2.280 178.489 176.300 -0.152 0.000 1.137 40 R CA 1.674 57.657 56.100 -0.194 0.000 0.943 40 R CB -0.646 29.552 30.300 -0.170 0.000 0.846 40 R HN 0.412 nan 8.270 nan 0.000 0.431 41 V N 1.509 121.334 119.914 -0.149 0.000 2.407 41 V HA -0.211 3.921 4.120 0.021 0.000 0.248 41 V C 2.226 178.269 176.094 -0.084 0.000 1.055 41 V CA 1.548 63.792 62.300 -0.092 0.000 1.049 41 V CB -0.348 31.461 31.823 -0.023 0.000 0.662 41 V HN 0.313 nan 8.190 nan 0.000 0.455 42 L N 0.428 121.581 121.223 -0.116 0.000 2.395 42 L HA -0.047 4.305 4.340 0.021 0.000 0.218 42 L C 2.223 179.042 176.870 -0.084 0.000 1.130 42 L CA 1.581 56.363 54.840 -0.097 0.000 0.826 42 L CB -0.485 41.494 42.059 -0.133 0.000 0.941 42 L HN 0.575 nan 8.230 nan 0.000 0.451 43 T N -5.767 108.728 114.554 -0.098 0.000 3.054 43 T HA 0.153 4.516 4.350 0.021 0.000 0.255 43 T C 1.500 176.165 174.700 -0.058 0.000 1.035 43 T CA 0.616 62.672 62.100 -0.074 0.000 0.941 43 T CB 0.293 69.109 68.868 -0.087 0.000 1.026 43 T HN 0.297 nan 8.240 nan 0.000 0.533 44 E N 1.670 121.832 120.200 -0.062 0.000 2.435 44 E HA 0.008 4.371 4.350 0.021 0.000 0.195 44 E C 1.485 178.057 176.600 -0.047 0.000 1.029 44 E CA 0.524 56.889 56.400 -0.059 0.000 0.865 44 E CB -0.611 29.047 29.700 -0.070 0.000 0.833 44 E HN 0.574 nan 8.360 nan 0.000 0.510 45 D N 0.199 120.584 120.400 -0.025 0.000 2.319 45 D HA 0.059 4.712 4.640 0.021 0.000 0.230 45 D C 0.573 176.894 176.300 0.034 0.000 1.094 45 D CA -0.006 53.996 54.000 0.003 0.000 0.856 45 D CB 0.068 40.903 40.800 0.058 0.000 0.915 45 D HN 0.688 nan 8.370 nan 0.000 0.517 50 P HA -0.152 nan 4.420 nan 0.000 0.220 50 P C 1.646 178.969 177.300 0.038 0.000 1.148 50 P CA 1.302 64.423 63.100 0.035 0.000 0.803 50 P CB 0.372 32.081 31.700 0.015 0.000 0.782 51 E N 0.994 121.223 120.200 0.047 0.000 2.219 51 E HA -0.187 4.176 4.350 0.021 0.000 0.198 51 E C 1.600 178.213 176.600 0.022 0.000 0.998 51 E CA 1.181 57.599 56.400 0.029 0.000 0.818 51 E CB -1.064 28.651 29.700 0.025 0.000 0.741 51 E HN 0.389 nan 8.360 nan 0.000 0.477 52 I N -2.222 118.366 120.570 0.031 0.000 3.810 52 I HA 0.379 4.562 4.170 0.021 0.000 0.322 52 I C 1.813 177.942 176.117 0.020 0.000 1.288 52 I CA 0.128 61.439 61.300 0.019 0.000 1.143 52 I CB 0.250 38.256 38.000 0.011 0.000 1.012 52 I HN -0.004 nan 8.210 nan 0.000 0.423 53 G N 1.448 110.260 108.800 0.020 0.000 2.432 53 G HA2 -0.221 3.751 3.960 0.021 0.000 0.219 53 G HA3 -0.221 3.751 3.960 0.021 0.000 0.219 53 G C 1.116 176.023 174.900 0.011 0.000 1.135 53 G CA 0.952 46.060 45.100 0.013 0.000 0.767 53 G HN 0.369 nan 8.290 nan 0.000 0.550 54 D N 0.871 121.279 120.400 0.013 0.000 2.144 54 D HA 0.004 4.657 4.640 0.021 0.000 0.200 54 D C 2.775 179.087 176.300 0.021 0.000 0.978 54 D CA 1.132 55.142 54.000 0.017 0.000 0.833 54 D CB -0.324 40.486 40.800 0.016 0.000 0.961 54 D HN 0.316 nan 8.370 nan 0.000 0.470 55 A N 0.781 123.612 122.820 0.018 0.000 1.929 55 A HA -0.096 4.237 4.320 0.021 0.000 0.216 55 A C 2.142 179.736 177.584 0.017 0.000 1.176 55 A CA 0.625 52.675 52.037 0.021 0.000 0.628 55 A CB -0.355 18.653 19.000 0.014 0.000 0.816 55 A HN 0.108 nan 8.150 nan 0.000 0.444 56 I N 0.013 120.589 120.570 0.009 0.000 2.315 56 I HA -0.201 3.982 4.170 0.021 0.000 0.248 56 I C 2.877 178.992 176.117 -0.004 0.000 1.117 56 I CA 1.345 62.644 61.300 -0.002 0.000 1.404 56 I CB -1.464 36.533 38.000 -0.005 0.000 1.071 56 I HN 0.366 nan 8.210 nan 0.000 0.419 57 A N 0.889 123.713 122.820 0.007 0.000 1.902 57 A HA -0.246 4.087 4.320 0.021 0.000 0.217 57 A C 2.424 180.026 177.584 0.029 0.000 1.181 57 A CA 1.837 53.882 52.037 0.013 0.000 0.623 57 A CB -0.514 18.497 19.000 0.018 0.000 0.818 57 A HN 0.293 nan 8.150 nan 0.000 0.443 58 R N -0.227 120.299 120.500 0.042 0.000 2.081 58 R HA -0.097 4.256 4.340 0.021 0.000 0.235 58 R C 1.875 178.206 176.300 0.051 0.000 1.131 58 R CA 1.786 57.929 56.100 0.073 0.000 0.960 58 R CB -1.033 29.317 30.300 0.085 0.000 0.856 58 R HN 0.425 nan 8.270 nan 0.000 0.436 59 L N 1.100 122.335 121.223 0.021 0.000 2.042 59 L HA -0.106 4.247 4.340 0.021 0.000 0.210 59 L C 2.176 179.026 176.870 -0.034 0.000 1.076 59 L CA 2.175 57.010 54.840 -0.009 0.000 0.749 59 L CB -0.741 41.307 42.059 -0.018 0.000 0.893 59 L HN 0.312 nan 8.230 nan 0.000 0.432 60 K N -0.513 119.868 120.400 -0.032 0.000 2.063 60 K HA -0.268 4.065 4.320 0.021 0.000 0.208 60 K C 2.176 178.768 176.600 -0.015 0.000 1.048 60 K CA 1.888 58.148 56.287 -0.044 0.000 0.928 60 K CB -0.256 32.218 32.500 -0.042 0.000 0.713 60 K HN 0.556 nan 8.250 nan 0.000 0.442 61 E N -0.011 120.196 120.200 0.012 0.000 2.077 61 E HA -0.170 4.193 4.350 0.021 0.000 0.193 61 E C 1.867 178.400 176.600 -0.111 0.000 0.989 61 E CA 1.324 57.746 56.400 0.036 0.000 0.800 61 E CB 0.134 29.913 29.700 0.132 0.000 0.746 61 E HN 0.164 nan 8.360 nan 0.000 0.452 62 V N 1.144 120.932 119.914 -0.209 0.000 2.343 62 V HA -0.257 3.876 4.120 0.021 0.000 0.247 62 V C 2.395 178.331 176.094 -0.264 0.000 1.051 62 V CA 1.376 63.381 62.300 -0.492 0.000 1.036 62 V CB -0.355 31.283 31.823 -0.307 0.000 0.654 62 V HN 0.320 nan 8.190 nan 0.000 0.451 63 L N -0.480 120.693 121.223 -0.084 0.000 2.027 63 L HA -0.186 4.166 4.340 0.021 0.000 0.206 63 L C 2.596 179.567 176.870 0.169 0.000 1.074 63 L CA 1.766 56.641 54.840 0.058 0.000 0.745 63 L CB -0.582 41.496 42.059 0.033 0.000 0.898 63 L HN 0.356 nan 8.230 nan 0.000 0.433 64 E N -1.015 119.266 120.200 0.136 0.000 2.110 64 E HA -0.268 4.095 4.350 0.021 0.000 0.193 64 E C 1.988 178.631 176.600 0.072 0.000 0.988 64 E CA 1.446 57.938 56.400 0.153 0.000 0.804 64 E CB -0.105 29.673 29.700 0.130 0.000 0.745 64 E HN 0.446 nan 8.360 nan 0.000 0.458 65 Y N 1.022 121.262 120.300 -0.099 0.000 2.286 65 Y HA -0.045 4.518 4.550 0.021 0.000 0.293 65 Y C 1.775 177.628 175.900 -0.079 0.000 1.124 65 Y CA 1.180 59.225 58.100 -0.091 0.000 1.178 65 Y CB 0.375 38.714 38.460 -0.203 0.000 1.010 65 Y HN -0.024 nan 8.280 nan 0.000 0.536 66 N N -1.060 117.662 118.700 0.038 0.000 2.407 66 N HA 0.125 4.878 4.740 0.021 0.000 0.182 66 N C 1.334 176.892 175.510 0.080 0.000 1.079 66 N CA 0.866 53.950 53.050 0.056 0.000 0.882 66 N CB 0.300 38.778 38.487 -0.015 0.000 1.106 66 N HN 0.300 nan 8.380 nan 0.000 0.461 67 A N 0.261 123.135 122.820 0.089 0.000 2.267 67 A HA 0.277 4.609 4.320 0.021 0.000 0.213 67 A C 0.548 178.211 177.584 0.132 0.000 1.192 67 A CA 0.223 52.370 52.037 0.183 0.000 0.851 67 A CB 0.415 19.590 19.000 0.291 0.000 0.881 67 A HN -0.006 nan 8.150 nan 0.000 0.494 68 I N -0.878 119.675 120.570 -0.029 0.000 2.474 68 I HA 0.558 4.741 4.170 0.021 0.000 0.294 68 I C 1.064 177.188 176.117 0.012 0.000 1.005 68 I CA 0.658 61.954 61.300 -0.007 0.000 1.113 68 I CB 1.078 38.935 38.000 -0.238 0.000 1.289 68 I HN 0.338 nan 8.210 nan 0.000 0.436 69 G N 4.066 112.893 108.800 0.045 0.000 2.318 69 G HA2 -0.109 3.864 3.960 0.021 0.000 0.172 69 G HA3 -0.109 3.864 3.960 0.021 0.000 0.172 69 G C 0.409 175.179 174.900 -0.216 0.000 1.002 69 G CA -0.190 44.863 45.100 -0.079 0.000 0.697 69 G HN 0.933 nan 8.290 nan 0.000 0.483 70 G N -0.238 108.301 108.800 -0.434 0.000 2.531 70 G HA2 0.536 4.509 3.960 0.021 0.000 0.281 70 G HA3 0.536 4.509 3.960 0.021 0.000 0.281 70 G C 0.781 175.171 174.900 -0.849 0.000 1.382 70 G CA 0.169 44.963 45.100 -0.510 0.000 1.045 70 G HN 0.201 nan 8.290 nan 0.000 0.533 71 K N -1.308 118.777 120.400 -0.526 0.000 2.361 71 K HA 0.087 4.420 4.320 0.021 0.000 0.196 71 K C -0.223 176.240 176.600 -0.228 0.000 1.039 71 K CA 0.145 56.237 56.287 -0.324 0.000 1.001 71 K CB 0.087 32.514 32.500 -0.122 0.000 0.795 71 K HN 0.560 nan 8.250 nan 0.000 0.495 72 Y N -0.345 119.941 120.300 -0.023 0.000 4.177 72 Y HA -0.285 4.278 4.550 0.021 0.000 0.227 72 Y C 0.935 176.728 175.900 -0.177 0.000 1.154 72 Y CA -0.084 57.961 58.100 -0.092 0.000 1.887 72 Y CB -2.619 35.822 38.460 -0.033 0.000 1.594 72 Y HN 0.178 nan 8.280 nan 0.000 0.668 73 N N 0.549 119.221 118.700 -0.047 0.000 2.188 73 N HA -0.070 4.683 4.740 0.021 0.000 0.184 73 N C 1.804 177.243 175.510 -0.118 0.000 1.018 73 N CA 1.554 54.570 53.050 -0.057 0.000 0.858 73 N CB -0.157 38.250 38.487 -0.133 0.000 0.989 73 N HN 0.599 nan 8.380 nan 0.000 0.426 74 R N 0.008 120.392 120.500 -0.192 0.000 2.066 74 R HA 0.020 4.372 4.340 0.021 0.000 0.232 74 R C 2.335 178.523 176.300 -0.187 0.000 1.131 74 R CA 1.305 57.268 56.100 -0.229 0.000 0.955 74 R CB -0.575 29.591 30.300 -0.222 0.000 0.851 74 R HN 0.196 nan 8.270 nan 0.000 0.432 75 G N 0.995 109.671 108.800 -0.207 0.000 2.421 75 G HA2 -0.221 3.751 3.960 0.021 0.000 0.216 75 G HA3 -0.221 3.751 3.960 0.021 0.000 0.216 75 G C 1.426 175.915 174.900 -0.685 0.000 1.171 75 G CA 0.389 45.293 45.100 -0.326 0.000 0.775 75 G HN 0.117 nan 8.290 nan 0.000 0.543 76 L N 0.590 121.307 121.223 -0.844 0.000 2.127 76 L HA -0.109 4.244 4.340 0.021 0.000 0.211 76 L C 3.156 179.736 176.870 -0.484 0.000 1.089 76 L CA 1.423 55.797 54.840 -0.776 0.000 0.757 76 L CB -0.566 41.226 42.059 -0.445 0.000 0.899 76 L HN 0.193 nan 8.230 nan 0.000 0.434 77 T N -0.721 113.682 114.554 -0.252 0.000 2.759 77 T HA -0.162 4.201 4.350 0.021 0.000 0.269 77 T C 1.984 176.566 174.700 -0.195 0.000 1.042 77 T CA 1.328 63.329 62.100 -0.165 0.000 1.140 77 T CB -0.168 68.673 68.868 -0.045 0.000 0.864 77 T HN 0.094 nan 8.240 nan 0.000 0.455 78 V N 1.230 121.036 119.914 -0.179 0.000 2.287 78 V HA -0.165 3.967 4.120 0.021 0.000 0.248 78 V C 2.652 178.692 176.094 -0.091 0.000 1.053 78 V CA 1.464 63.697 62.300 -0.111 0.000 1.027 78 V CB -0.801 30.987 31.823 -0.058 0.000 0.646 78 V HN 0.328 nan 8.190 nan 0.000 0.447 79 V N -0.423 119.408 119.914 -0.138 0.000 2.295 79 V HA -0.210 3.923 4.120 0.021 0.000 0.246 79 V C 2.408 178.467 176.094 -0.059 0.000 1.049 79 V CA 1.874 64.138 62.300 -0.059 0.000 1.024 79 V CB -0.493 31.329 31.823 -0.002 0.000 0.648 79 V HN 0.392 nan 8.190 nan 0.000 0.447 80 V N 0.367 120.145 119.914 -0.227 0.000 2.261 80 V HA -0.247 3.885 4.120 0.021 0.000 0.246 80 V C 2.736 178.729 176.094 -0.169 0.000 1.047 80 V CA 2.127 64.264 62.300 -0.272 0.000 1.015 80 V CB -1.148 30.320 31.823 -0.592 0.000 0.642 80 V HN 0.553 nan 8.190 nan 0.000 0.446 81 A N -0.624 122.099 122.820 -0.162 0.000 1.933 81 A HA -0.238 4.095 4.320 0.021 0.000 0.218 81 A C 2.110 179.638 177.584 -0.094 0.000 1.175 81 A CA 1.971 53.920 52.037 -0.148 0.000 0.628 81 A CB -0.729 18.169 19.000 -0.171 0.000 0.814 81 A HN 0.543 nan 8.150 nan 0.000 0.444 82 F N 0.821 120.667 119.950 -0.175 0.000 2.095 82 F HA -0.197 4.341 4.527 0.018 0.000 0.298 82 F C 2.407 178.125 175.800 -0.137 0.000 1.104 82 F CA 1.930 59.837 58.000 -0.155 0.000 1.232 82 F CB -0.113 38.791 39.000 -0.159 0.000 0.987 82 F HN 0.071 nan 8.300 nan 0.000 0.475 83 R N 0.574 121.024 120.500 -0.084 0.000 2.120 83 R HA -0.139 4.214 4.340 0.021 0.000 0.234 83 R C 1.991 178.168 176.300 -0.204 0.000 1.123 83 R CA 1.669 57.675 56.100 -0.158 0.000 0.975 83 R CB -0.745 29.531 30.300 -0.039 0.000 0.866 83 R HN 0.507 nan 8.270 nan 0.000 0.446 84 E N 0.052 120.144 120.200 -0.180 0.000 2.299 84 E HA 0.021 4.383 4.350 0.021 0.000 0.193 84 E C 1.758 178.248 176.600 -0.184 0.000 0.998 84 E CA 0.430 56.735 56.400 -0.159 0.000 0.851 84 E CB 0.234 29.850 29.700 -0.139 0.000 0.795 84 E HN 0.234 nan 8.360 nan 0.000 0.492 85 L N 0.104 121.183 121.223 -0.240 0.000 2.470 85 L HA 0.144 4.496 4.340 0.021 0.000 0.219 85 L C 0.349 177.056 176.870 -0.271 0.000 1.071 85 L CA -0.035 54.670 54.840 -0.226 0.000 0.850 85 L CB 0.802 42.738 42.059 -0.206 0.000 1.040 85 L HN -0.119 nan 8.230 nan 0.000 0.475 86 V N 0.530 120.180 119.914 -0.439 0.000 2.481 86 V HA 0.145 4.278 4.120 0.021 0.000 0.286 86 V C 0.397 176.303 176.094 -0.313 0.000 1.042 86 V CA -0.862 61.167 62.300 -0.452 0.000 0.928 86 V CB 1.555 32.851 31.823 -0.878 0.000 0.986 86 V HN 0.118 nan 8.190 nan 0.000 0.462 87 E N 5.429 125.513 120.200 -0.193 0.000 2.414 87 E HA 0.038 4.401 4.350 0.021 0.000 0.263 87 E C -1.530 174.995 176.600 -0.123 0.000 1.000 87 E CA -1.267 55.056 56.400 -0.129 0.000 0.914 87 E CB 1.146 30.798 29.700 -0.080 0.000 0.948 87 E HN 0.441 nan 8.360 nan 0.000 0.444 88 P HA -0.238 nan 4.420 nan 0.000 0.216 88 P C 1.311 178.584 177.300 -0.046 0.000 1.150 88 P CA 1.939 64.996 63.100 -0.071 0.000 0.843 88 P CB 0.105 31.776 31.700 -0.048 0.000 0.787 89 R N 0.047 120.524 120.500 -0.038 0.000 2.193 89 R HA -0.068 4.285 4.340 0.021 0.000 0.229 89 R C 2.182 178.473 176.300 -0.015 0.000 1.110 89 R CA 2.220 58.308 56.100 -0.021 0.000 0.988 89 R CB -2.115 28.174 30.300 -0.017 0.000 0.871 89 R HN 0.421 nan 8.270 nan 0.000 0.458 90 K N 0.577 120.959 120.400 -0.030 0.000 2.374 90 K HA 0.159 4.491 4.320 0.021 0.000 0.196 90 K C 1.350 177.957 176.600 0.011 0.000 1.023 90 K CA 0.457 56.738 56.287 -0.011 0.000 1.103 90 K CB 0.002 32.485 32.500 -0.028 0.000 0.848 90 K HN 0.684 nan 8.250 nan 0.000 0.528 91 Q N 2.691 122.485 119.800 -0.011 0.000 2.938 91 Q HA 0.057 4.410 4.340 0.021 0.000 0.343 91 Q C -0.584 175.445 176.000 0.048 0.000 1.185 91 Q CA -0.439 55.393 55.803 0.048 0.000 0.939 91 Q CB -0.096 28.640 28.738 -0.004 0.000 1.480 91 Q HN 0.745 nan 8.270 nan 0.000 0.442 92 D N -0.869 119.559 120.400 0.047 0.000 2.352 92 D HA -0.036 4.616 4.640 0.021 0.000 0.238 92 D C 0.827 177.123 176.300 -0.006 0.000 1.286 92 D CA 0.209 54.223 54.000 0.023 0.000 0.923 92 D CB 0.918 41.735 40.800 0.028 0.000 1.146 92 D HN 0.155 nan 8.370 nan 0.000 0.471 93 A N 0.804 123.619 122.820 -0.008 0.000 1.883 93 A HA -0.240 4.093 4.320 0.021 0.000 0.217 93 A C 1.735 179.282 177.584 -0.061 0.000 1.186 93 A CA 1.939 53.959 52.037 -0.028 0.000 0.624 93 A CB -0.554 18.458 19.000 0.020 0.000 0.822 93 A HN 0.610 nan 8.150 nan 0.000 0.444 94 D N -0.394 119.996 120.400 -0.016 0.000 2.144 94 D HA -0.054 4.599 4.640 0.021 0.000 0.200 94 D C 2.257 178.536 176.300 -0.034 0.000 0.978 94 D CA 1.405 55.405 54.000 0.000 0.000 0.833 94 D CB -0.322 40.493 40.800 0.025 0.000 0.961 94 D HN 0.363 nan 8.370 nan 0.000 0.470 95 S N 0.051 115.733 115.700 -0.029 0.000 2.368 95 S HA -0.036 4.447 4.470 0.021 0.000 0.225 95 S C 2.104 176.505 174.600 -0.332 0.000 1.030 95 S CA 0.441 58.622 58.200 -0.033 0.000 0.999 95 S CB -0.092 63.216 63.200 0.179 0.000 0.844 95 S HN 0.243 nan 8.310 nan 0.000 0.459 96 L N 1.133 122.122 121.223 -0.389 0.000 2.056 96 L HA -0.139 4.214 4.340 0.021 0.000 0.207 96 L C 2.791 178.941 176.870 -1.200 0.000 1.078 96 L CA 1.232 55.568 54.840 -0.839 0.000 0.749 96 L CB -0.501 41.065 42.059 -0.821 0.000 0.901 96 L HN 0.385 nan 8.230 nan 0.000 0.433 97 Q N 0.250 119.615 119.800 -0.726 0.000 2.061 97 Q HA -0.250 4.103 4.340 0.021 0.000 0.204 97 Q C 2.359 178.216 176.000 -0.238 0.000 0.984 97 Q CA 1.737 57.344 55.803 -0.326 0.000 0.846 97 Q CB 0.059 28.852 28.738 0.093 0.000 0.902 97 Q HN 0.387 nan 8.270 nan 0.000 0.421 98 R N -0.455 119.933 120.500 -0.186 0.000 2.096 98 R HA -0.116 4.236 4.340 0.021 0.000 0.235 98 R C 2.298 178.434 176.300 -0.272 0.000 1.127 98 R CA 1.075 57.104 56.100 -0.117 0.000 0.968 98 R CB -0.330 29.980 30.300 0.017 0.000 0.861 98 R HN 0.297 nan 8.270 nan 0.000 0.440 99 A N 0.640 123.109 122.820 -0.585 0.000 1.898 99 A HA -0.154 4.179 4.320 0.021 0.000 0.216 99 A C 1.637 179.087 177.584 -0.223 0.000 1.181 99 A CA 0.913 52.564 52.037 -0.643 0.000 0.620 99 A CB -0.638 17.587 19.000 -1.290 0.000 0.819 99 A HN 0.369 nan 8.150 nan 0.000 0.442 100 W N 0.493 121.647 121.300 -0.244 0.000 2.358 100 W HA -0.071 4.603 4.660 0.023 0.000 0.303 100 W C 2.488 179.039 176.519 0.054 0.000 1.208 100 W CA 1.492 58.774 57.345 -0.105 0.000 1.274 100 W CB -1.682 27.451 29.460 -0.544 0.000 1.138 100 W HN 0.316 nan 8.180 nan 0.000 0.515 101 T N 0.902 115.534 114.554 0.130 0.000 2.708 101 T HA -0.147 4.216 4.350 0.021 0.000 0.266 101 T C 2.028 176.802 174.700 0.124 0.000 1.037 101 T CA 1.871 64.012 62.100 0.069 0.000 1.146 101 T CB -0.657 67.927 68.868 -0.473 0.000 0.865 101 T HN -0.130 nan 8.240 nan 0.000 0.435 102 V N 1.386 121.348 119.914 0.079 0.000 2.427 102 V HA -0.079 4.053 4.120 0.021 0.000 0.248 102 V C 2.839 179.075 176.094 0.237 0.000 1.051 102 V CA 1.813 64.199 62.300 0.143 0.000 1.048 102 V CB -1.363 30.533 31.823 0.123 0.000 0.666 102 V HN 0.596 nan 8.190 nan 0.000 0.456 103 G N -1.160 107.777 108.800 0.228 0.000 2.446 103 G HA2 -0.280 3.692 3.960 0.021 0.000 0.217 103 G HA3 -0.280 3.692 3.960 0.021 0.000 0.217 103 G C 1.367 176.444 174.900 0.294 0.000 1.168 103 G CA 0.717 45.955 45.100 0.230 0.000 0.771 103 G HN 0.589 nan 8.290 nan 0.000 0.551 104 W N 0.109 121.645 121.300 0.393 0.000 2.374 104 W HA -0.043 4.628 4.660 0.019 0.000 0.288 104 W C 2.784 179.414 176.519 0.185 0.000 1.218 104 W CA 0.435 57.932 57.345 0.252 0.000 1.245 104 W CB -0.392 29.118 29.460 0.083 0.000 1.126 104 W HN 0.181 nan 8.180 nan 0.000 0.545 105 C N -0.931 118.562 119.300 0.321 0.000 2.413 105 C HA -0.186 4.287 4.460 0.021 0.000 0.277 105 C C 2.630 177.834 174.990 0.357 0.000 1.265 105 C CA 0.961 60.057 59.018 0.130 0.000 1.752 105 C CB -1.333 26.271 27.740 -0.227 0.000 1.998 105 C HN 0.166 nan 8.230 nan 0.000 0.489 106 V N 0.818 121.011 119.914 0.466 0.000 2.358 106 V HA -0.171 3.962 4.120 0.021 0.000 0.246 106 V C 2.545 178.851 176.094 0.353 0.000 1.047 106 V CA 1.815 64.378 62.300 0.439 0.000 1.035 106 V CB -0.635 31.333 31.823 0.243 0.000 0.658 106 V HN 0.509 nan 8.190 nan 0.000 0.452 107 E N 0.111 120.498 120.200 0.312 0.000 2.110 107 E HA -0.152 4.211 4.350 0.021 0.000 0.193 107 E C 2.217 179.041 176.600 0.373 0.000 0.988 107 E CA 1.074 57.669 56.400 0.326 0.000 0.804 107 E CB -0.276 29.625 29.700 0.335 0.000 0.745 107 E HN 0.521 nan 8.360 nan 0.000 0.458 108 L N 0.238 121.688 121.223 0.379 0.000 2.093 108 L HA -0.174 4.179 4.340 0.021 0.000 0.208 108 L C 2.538 179.570 176.870 0.271 0.000 1.085 108 L CA 0.428 55.442 54.840 0.289 0.000 0.755 108 L CB -0.345 41.832 42.059 0.196 0.000 0.904 108 L HN 0.128 nan 8.230 nan 0.000 0.435 109 L N -0.095 121.322 121.223 0.323 0.000 2.046 109 L HA -0.255 4.098 4.340 0.021 0.000 0.208 109 L C 2.627 179.738 176.870 0.402 0.000 1.077 109 L CA 1.750 56.829 54.840 0.398 0.000 0.747 109 L CB -0.545 41.820 42.059 0.510 0.000 0.896 109 L HN 0.278 nan 8.230 nan 0.000 0.432 110 Q N -0.976 119.039 119.800 0.358 0.000 2.061 110 Q HA -0.237 4.116 4.340 0.021 0.000 0.204 110 Q C 2.149 178.299 176.000 0.250 0.000 0.984 110 Q CA 1.920 57.904 55.803 0.303 0.000 0.846 110 Q CB -0.225 28.747 28.738 0.391 0.000 0.902 110 Q HN 0.618 nan 8.270 nan 0.000 0.421 111 A N 0.583 123.555 122.820 0.253 0.000 1.883 111 A HA -0.222 4.111 4.320 0.021 0.000 0.217 111 A C 1.873 179.565 177.584 0.181 0.000 1.186 111 A CA 1.549 53.710 52.037 0.206 0.000 0.624 111 A CB -1.167 17.956 19.000 0.206 0.000 0.822 111 A HN 0.684 nan 8.150 nan 0.000 0.444 112 F N -0.155 119.801 119.950 0.009 0.000 2.069 112 F HA -0.194 4.347 4.527 0.023 0.000 0.298 112 F C 1.913 177.622 175.800 -0.152 0.000 1.113 112 F CA 1.800 59.730 58.000 -0.116 0.000 1.214 112 F CB -0.793 38.066 39.000 -0.236 0.000 0.978 112 F HN 0.197 nan 8.300 nan 0.000 0.474 113 F N 0.395 120.130 119.950 -0.360 0.000 2.171 113 F HA -0.175 4.363 4.527 0.020 0.000 0.300 113 F C 2.270 177.929 175.800 -0.236 0.000 1.090 113 F CA 1.237 58.937 58.000 -0.499 0.000 1.293 113 F CB -0.438 38.296 39.000 -0.443 0.000 1.013 113 F HN 0.012 nan 8.300 nan 0.000 0.486 114 L N -1.098 120.173 121.223 0.080 0.000 2.131 114 L HA -0.143 4.210 4.340 0.021 0.000 0.206 114 L C 2.305 179.231 176.870 0.093 0.000 1.087 114 L CA 0.459 55.361 54.840 0.103 0.000 0.767 114 L CB -0.715 41.430 42.059 0.142 0.000 0.917 114 L HN -0.041 nan 8.230 nan 0.000 0.441 115 V N 0.378 120.348 119.914 0.092 0.000 2.343 115 V HA -0.282 3.851 4.120 0.021 0.000 0.247 115 V C 2.740 178.873 176.094 0.065 0.000 1.051 115 V CA 1.894 64.280 62.300 0.143 0.000 1.036 115 V CB -0.756 31.172 31.823 0.175 0.000 0.654 115 V HN 0.471 nan 8.190 nan 0.000 0.451 116 A N -0.032 122.767 122.820 -0.036 0.000 1.897 116 A HA -0.252 4.081 4.320 0.021 0.000 0.215 116 A C 2.035 179.571 177.584 -0.079 0.000 1.181 116 A CA 1.898 53.885 52.037 -0.084 0.000 0.620 116 A CB -0.628 18.270 19.000 -0.170 0.000 0.821 116 A HN 0.619 nan 8.150 nan 0.000 0.443 117 D N -0.315 120.064 120.400 -0.036 0.000 2.117 117 D HA -0.166 4.486 4.640 0.021 0.000 0.197 117 D C 1.228 177.512 176.300 -0.026 0.000 0.987 117 D CA 1.482 55.475 54.000 -0.012 0.000 0.829 117 D CB -0.078 40.741 40.800 0.032 0.000 0.961 117 D HN 0.328 nan 8.370 nan 0.000 0.460 118 D N -0.228 120.171 120.400 -0.002 0.000 2.144 118 D HA -0.111 4.541 4.640 0.021 0.000 0.199 118 D C 2.194 178.340 176.300 -0.257 0.000 0.984 118 D CA 0.607 54.624 54.000 0.027 0.000 0.834 118 D CB -0.153 40.770 40.800 0.205 0.000 0.955 118 D HN 0.408 nan 8.370 nan 0.000 0.465 119 I N 0.396 120.640 120.570 -0.543 0.000 2.142 119 I HA -0.262 3.921 4.170 0.021 0.000 0.240 119 I C 2.479 178.354 176.117 -0.404 0.000 1.078 119 I CA 0.997 61.756 61.300 -0.901 0.000 1.343 119 I CB -0.230 37.425 38.000 -0.576 0.000 1.046 119 I HN -0.051 nan 8.210 nan 0.000 0.405 120 M N -0.065 119.409 119.600 -0.211 0.000 2.296 120 M HA -0.152 4.340 4.480 0.021 0.000 0.265 120 M C 0.869 177.133 176.300 -0.059 0.000 1.064 120 M CA 1.338 56.576 55.300 -0.103 0.000 1.109 120 M CB -0.368 32.196 32.600 -0.059 0.000 1.396 120 M HN 0.150 nan 8.290 nan 0.000 0.430 121 D N 0.057 120.427 120.400 -0.050 0.000 2.339 121 D HA 0.073 4.726 4.640 0.021 0.000 0.217 121 D C 0.255 176.564 176.300 0.015 0.000 1.050 121 D CA 0.267 54.262 54.000 -0.008 0.000 0.856 121 D CB 0.063 40.870 40.800 0.011 0.000 0.922 121 D HN 0.086 nan 8.370 nan 0.000 0.518 122 S N -0.139 115.569 115.700 0.014 0.000 3.614 122 S HA -0.175 4.307 4.470 0.021 0.000 0.360 122 S C 0.434 175.136 174.600 0.170 0.000 1.023 122 S CA 0.241 58.510 58.200 0.115 0.000 1.114 122 S CB -1.596 61.647 63.200 0.072 0.000 0.907 122 S HN 0.198 nan 8.310 nan 0.000 0.470 123 S N -0.043 115.781 115.700 0.208 0.000 2.614 123 S HA 0.521 5.003 4.470 0.021 0.000 0.265 123 S C 1.520 176.236 174.600 0.194 0.000 1.303 123 S CA -0.658 57.647 58.200 0.175 0.000 1.000 123 S CB 0.915 64.204 63.200 0.148 0.000 0.935 123 S HN 0.407 nan 8.310 nan 0.000 0.551 124 L N 0.473 121.753 121.223 0.096 0.000 2.349 124 L HA 0.186 4.538 4.340 0.021 0.000 0.200 124 L C 1.028 177.923 176.870 0.041 0.000 1.064 124 L CA 0.405 55.266 54.840 0.034 0.000 0.821 124 L CB -0.077 41.988 42.059 0.011 0.000 1.027 124 L HN 0.732 nan 8.230 nan 0.000 0.476 125 T N -1.578 113.014 114.554 0.063 0.000 2.906 125 T HA 0.694 5.056 4.350 0.021 0.000 0.295 125 T C -0.742 174.012 174.700 0.090 0.000 1.075 125 T CA -0.761 61.381 62.100 0.071 0.000 1.005 125 T CB 2.967 71.860 68.868 0.041 0.000 1.136 125 T HN 0.077 nan 8.240 nan 0.000 0.498 126 R N 0.366 120.925 120.500 0.097 0.000 2.536 126 R HA 0.564 4.916 4.340 0.021 0.000 0.269 126 R C -0.611 175.719 176.300 0.050 0.000 1.113 126 R CA -0.488 55.666 56.100 0.090 0.000 0.948 126 R CB 0.850 31.235 30.300 0.142 0.000 1.237 126 R HN 0.808 nan 8.270 nan 0.000 0.441 127 R N 3.272 123.784 120.500 0.021 0.000 3.516 127 R HA -0.221 4.131 4.340 0.021 0.000 0.271 127 R C 0.699 176.983 176.300 -0.027 0.000 1.098 127 R CA 1.173 57.262 56.100 -0.018 0.000 0.732 127 R CB -1.821 28.453 30.300 -0.042 0.000 1.152 127 R HN 1.270 nan 8.270 nan 0.000 0.455 128 G N -0.931 107.865 108.800 -0.006 0.000 2.184 128 G HA2 -0.386 3.587 3.960 0.021 0.000 0.264 128 G HA3 -0.386 3.587 3.960 0.021 0.000 0.264 128 G C 0.002 174.904 174.900 0.002 0.000 0.975 128 G CA 0.855 45.952 45.100 -0.006 0.000 0.642 128 G HN 0.644 nan 8.290 nan 0.000 0.536 129 Q N -0.636 119.171 119.800 0.011 0.000 2.458 129 Q HA 0.763 5.116 4.340 0.021 0.000 0.282 129 Q C 0.296 176.366 176.000 0.117 0.000 1.106 129 Q CA -1.351 54.480 55.803 0.047 0.000 0.814 129 Q CB 2.120 30.851 28.738 -0.013 0.000 1.425 129 Q HN 0.465 nan 8.270 nan 0.000 0.437 130 I N 1.149 121.811 120.570 0.153 0.000 2.775 130 I HA -0.050 4.132 4.170 0.021 0.000 0.290 130 I C -0.281 175.977 176.117 0.234 0.000 1.203 130 I CA -0.377 61.002 61.300 0.132 0.000 1.433 130 I CB 0.434 38.476 38.000 0.071 0.000 1.354 130 I HN 0.786 nan 8.210 nan 0.000 0.579 131 C N 8.177 127.568 119.300 0.152 0.000 2.597 131 C HA -0.129 4.343 4.460 0.021 0.000 0.412 131 C C 1.677 176.813 174.990 0.243 0.000 1.348 131 C CA -0.190 58.979 59.018 0.253 0.000 1.769 131 C CB -0.077 27.821 27.740 0.264 0.000 2.641 131 C HN 1.053 nan 8.230 nan 0.000 0.612 132 W N 2.478 123.885 121.300 0.179 0.000 2.318 132 W HA -0.245 4.428 4.660 0.022 0.000 0.313 132 W C 2.079 178.574 176.519 -0.040 0.000 1.221 132 W CA 2.272 59.589 57.345 -0.046 0.000 1.266 132 W CB -0.466 29.018 29.460 0.041 0.000 1.150 132 W HN 1.011 nan 8.180 nan 0.000 0.496 133 Y N 0.677 120.927 120.300 -0.082 0.000 2.421 133 Y HA -0.104 4.458 4.550 0.021 0.000 0.292 133 Y C 2.198 177.989 175.900 -0.183 0.000 1.136 133 Y CA 1.431 59.421 58.100 -0.183 0.000 1.255 133 Y CB -1.151 37.291 38.460 -0.031 0.000 0.991 133 Y HN -0.058 nan 8.280 nan 0.000 0.552 134 Q N 1.277 120.623 119.800 -0.756 0.000 2.432 134 Q HA 0.056 4.408 4.340 0.021 0.000 0.205 134 Q C 0.090 175.869 176.000 -0.368 0.000 0.945 134 Q CA 0.388 55.806 55.803 -0.642 0.000 0.924 134 Q CB 0.128 28.518 28.738 -0.580 0.000 1.016 134 Q HN 0.494 nan 8.270 nan 0.000 0.503 135 K N 2.399 122.569 120.400 -0.384 0.000 2.416 135 K HA 0.114 4.446 4.320 0.021 0.000 0.283 135 K C -2.387 174.021 176.600 -0.319 0.000 1.037 135 K CA -1.568 54.510 56.287 -0.347 0.000 0.995 135 K CB 0.386 32.561 32.500 -0.543 0.000 0.938 135 K HN -0.105 nan 8.250 nan 0.000 0.475 136 P HA -0.102 nan 4.420 nan 0.000 0.261 136 P C 0.547 177.732 177.300 -0.193 0.000 1.173 136 P CA 0.901 63.900 63.100 -0.169 0.000 0.760 136 P CB 0.482 32.114 31.700 -0.113 0.000 0.783 137 G N 1.172 109.870 108.800 -0.170 0.000 2.225 137 G HA2 -0.289 3.684 3.960 0.021 0.000 0.254 137 G HA3 -0.289 3.684 3.960 0.021 0.000 0.254 137 G C 0.786 175.555 174.900 -0.219 0.000 0.988 137 G CA 0.306 45.310 45.100 -0.161 0.000 0.625 137 G HN 0.406 nan 8.290 nan 0.000 0.527 138 V N 0.670 120.380 119.914 -0.339 0.000 2.423 138 V HA 0.550 4.683 4.120 0.021 0.000 0.233 138 V C 2.634 178.580 176.094 -0.247 0.000 1.067 138 V CA 2.223 64.264 62.300 -0.432 0.000 1.073 138 V CB -1.021 30.239 31.823 -0.938 0.000 0.715 138 V HN 2.054 nan 8.190 nan 0.000 0.485 139 G N 0.309 108.981 108.800 -0.214 0.000 2.582 139 G HA2 -0.319 3.654 3.960 0.021 0.000 0.288 139 G HA3 -0.319 3.654 3.960 0.021 0.000 0.288 139 G C 0.609 175.517 174.900 0.013 0.000 1.247 139 G CA 0.551 45.617 45.100 -0.057 0.000 0.972 139 G HN 0.405 nan 8.290 nan 0.000 0.557 140 L N 1.106 122.346 121.223 0.029 0.000 2.465 140 L HA 0.050 4.403 4.340 0.021 0.000 0.224 140 L C 2.219 179.112 176.870 0.038 0.000 1.145 140 L CA 1.038 55.902 54.840 0.041 0.000 0.834 140 L CB -0.454 41.622 42.059 0.029 0.000 0.944 140 L HN 0.433 nan 8.230 nan 0.000 0.451 141 D N 0.914 121.325 120.400 0.019 0.000 2.271 141 D HA -0.184 4.469 4.640 0.021 0.000 0.207 141 D C 2.210 178.576 176.300 0.110 0.000 0.983 141 D CA 1.193 55.219 54.000 0.044 0.000 0.878 141 D CB 0.068 40.878 40.800 0.018 0.000 0.920 141 D HN 0.316 nan 8.370 nan 0.000 0.479 142 A N 0.453 123.344 122.820 0.118 0.000 2.032 142 A HA -0.193 4.140 4.320 0.021 0.000 0.221 142 A C 2.256 179.972 177.584 0.219 0.000 1.165 142 A CA 0.836 53.032 52.037 0.265 0.000 0.645 142 A CB -0.664 18.496 19.000 0.266 0.000 0.807 142 A HN 0.263 nan 8.150 nan 0.000 0.453 143 I N -0.468 120.181 120.570 0.131 0.000 2.163 143 I HA -0.281 3.901 4.170 0.021 0.000 0.243 143 I C 2.435 178.626 176.117 0.124 0.000 1.085 143 I CA 1.855 63.217 61.300 0.105 0.000 1.347 143 I CB -0.374 37.664 38.000 0.065 0.000 1.044 143 I HN 0.444 nan 8.210 nan 0.000 0.408 144 N N 0.688 119.456 118.700 0.114 0.000 2.216 144 N HA -0.178 4.575 4.740 0.021 0.000 0.183 144 N C 1.460 177.042 175.510 0.120 0.000 1.017 144 N CA 1.235 54.346 53.050 0.100 0.000 0.861 144 N CB -0.025 38.509 38.487 0.079 0.000 0.986 144 N HN 0.171 nan 8.380 nan 0.000 0.428 145 D N 0.203 120.705 120.400 0.170 0.000 2.133 145 D HA -0.168 4.484 4.640 0.021 0.000 0.195 145 D C 1.731 178.116 176.300 0.142 0.000 0.997 145 D CA 1.376 55.483 54.000 0.178 0.000 0.840 145 D CB -0.512 40.490 40.800 0.336 0.000 0.947 145 D HN 0.440 nan 8.370 nan 0.000 0.452 146 A N 1.306 124.239 122.820 0.189 0.000 1.902 146 A HA -0.196 4.137 4.320 0.021 0.000 0.217 146 A C 2.003 179.755 177.584 0.280 0.000 1.181 146 A CA 1.339 53.526 52.037 0.250 0.000 0.623 146 A CB -0.448 18.696 19.000 0.241 0.000 0.818 146 A HN 0.115 nan 8.150 nan 0.000 0.443 147 N N 0.263 119.069 118.700 0.177 0.000 2.104 147 N HA -0.126 4.627 4.740 0.021 0.000 0.190 147 N C 1.667 177.141 175.510 -0.060 0.000 1.024 147 N CA 1.277 54.338 53.050 0.018 0.000 0.853 147 N CB -0.535 37.977 38.487 0.043 0.000 1.008 147 N HN 0.507 nan 8.380 nan 0.000 0.424 148 L N 0.761 121.987 121.223 0.004 0.000 2.042 148 L HA -0.137 4.215 4.340 0.021 0.000 0.210 148 L C 2.254 179.107 176.870 -0.029 0.000 1.076 148 L CA 0.834 55.668 54.840 -0.010 0.000 0.749 148 L CB -0.406 41.661 42.059 0.015 0.000 0.893 148 L HN 0.150 nan 8.230 nan 0.000 0.432 149 L N -0.452 120.768 121.223 -0.006 0.000 2.013 149 L HA -0.294 4.059 4.340 0.021 0.000 0.212 149 L C 2.616 179.440 176.870 -0.078 0.000 1.073 149 L CA 1.639 56.481 54.840 0.003 0.000 0.753 149 L CB -0.582 41.530 42.059 0.088 0.000 0.890 149 L HN 0.368 nan 8.230 nan 0.000 0.432 150 E N 0.283 120.331 120.200 -0.253 0.000 2.058 150 E HA -0.280 4.083 4.350 0.021 0.000 0.194 150 E C 2.205 178.712 176.600 -0.155 0.000 0.997 150 E CA 1.343 57.469 56.400 -0.457 0.000 0.801 150 E CB -0.044 28.980 29.700 -1.127 0.000 0.746 150 E HN 0.468 nan 8.360 nan 0.000 0.450 151 A N 0.524 123.289 122.820 -0.092 0.000 1.940 151 A HA -0.218 4.115 4.320 0.021 0.000 0.219 151 A C 2.464 180.060 177.584 0.020 0.000 1.176 151 A CA 1.493 53.547 52.037 0.027 0.000 0.631 151 A CB -0.974 18.020 19.000 -0.010 0.000 0.814 151 A HN 0.542 nan 8.150 nan 0.000 0.446 152 C N -0.698 118.577 119.300 -0.042 0.000 2.422 152 C HA -0.088 4.385 4.460 0.021 0.000 0.279 152 C C 2.517 177.438 174.990 -0.115 0.000 1.305 152 C CA 0.827 59.812 59.018 -0.055 0.000 1.757 152 C CB -1.427 26.283 27.740 -0.051 0.000 1.962 152 C HN 0.638 nan 8.230 nan 0.000 0.499 153 I N -0.314 120.113 120.570 -0.239 0.000 2.127 153 I HA -0.274 3.908 4.170 0.021 0.000 0.241 153 I C 2.191 177.976 176.117 -0.553 0.000 1.075 153 I CA 2.070 63.061 61.300 -0.515 0.000 1.334 153 I CB -0.544 36.923 38.000 -0.888 0.000 1.040 153 I HN 0.349 nan 8.210 nan 0.000 0.405 154 Y N 0.429 120.659 120.300 -0.117 0.000 2.373 154 Y HA -0.045 4.515 4.550 0.018 0.000 0.293 154 Y C 2.656 178.560 175.900 0.006 0.000 1.129 154 Y CA 0.557 58.619 58.100 -0.062 0.000 1.226 154 Y CB -0.377 38.048 38.460 -0.058 0.000 1.000 154 Y HN 0.005 nan 8.280 nan 0.000 0.549 155 R N 0.154 120.706 120.500 0.086 0.000 2.073 155 R HA -0.140 4.213 4.340 0.021 0.000 0.234 155 R C 2.079 178.427 176.300 0.080 0.000 1.134 155 R CA 1.500 57.642 56.100 0.072 0.000 0.952 155 R CB -0.710 29.611 30.300 0.035 0.000 0.850 155 R HN 0.375 nan 8.270 nan 0.000 0.433 156 L N 0.705 121.955 121.223 0.044 0.000 2.056 156 L HA -0.157 4.196 4.340 0.021 0.000 0.207 156 L C 2.483 179.456 176.870 0.173 0.000 1.078 156 L CA 1.047 55.956 54.840 0.116 0.000 0.749 156 L CB -0.433 41.629 42.059 0.004 0.000 0.901 156 L HN 0.169 nan 8.230 nan 0.000 0.433 157 L N -0.130 121.146 121.223 0.088 0.000 2.042 157 L HA -0.273 4.080 4.340 0.021 0.000 0.210 157 L C 2.710 179.774 176.870 0.324 0.000 1.076 157 L CA 1.493 56.458 54.840 0.209 0.000 0.749 157 L CB -0.499 41.654 42.059 0.157 0.000 0.893 157 L HN 0.263 nan 8.230 nan 0.000 0.432 158 K N 0.498 121.065 120.400 0.278 0.000 2.025 158 K HA -0.161 4.172 4.320 0.021 0.000 0.207 158 K C 2.175 178.770 176.600 -0.008 0.000 1.049 158 K CA 1.201 57.559 56.287 0.118 0.000 0.933 158 K CB -0.072 32.514 32.500 0.144 0.000 0.714 158 K HN 0.183 nan 8.250 nan 0.000 0.438 159 L N -0.390 120.867 121.223 0.057 0.000 2.083 159 L HA -0.196 4.157 4.340 0.021 0.000 0.209 159 L C 1.775 178.579 176.870 -0.110 0.000 1.083 159 L CA 1.355 56.173 54.840 -0.035 0.000 0.752 159 L CB -0.201 41.850 42.059 -0.012 0.000 0.899 159 L HN 0.264 nan 8.230 nan 0.000 0.433 160 Y N -3.225 117.065 120.300 -0.017 0.000 2.535 160 Y HA 0.067 4.628 4.550 0.018 0.000 0.266 160 Y C 1.976 177.864 175.900 -0.020 0.000 1.088 160 Y CA 0.059 58.160 58.100 0.001 0.000 1.285 160 Y CB 0.328 38.821 38.460 0.055 0.000 1.166 160 Y HN 0.059 nan 8.280 nan 0.000 0.525 161 C N -0.966 118.402 119.300 0.112 0.000 3.491 161 C HA 0.240 4.712 4.460 0.021 0.000 0.298 161 C C 2.338 177.139 174.990 -0.316 0.000 1.424 161 C CA -0.502 58.528 59.018 0.019 0.000 1.772 161 C CB -0.568 27.334 27.740 0.270 0.000 2.447 161 C HN 0.414 nan 8.230 nan 0.000 0.670 162 R N 1.929 122.082 120.500 -0.579 0.000 2.159 162 R HA -0.094 4.259 4.340 0.021 0.000 0.237 162 R C 1.489 177.429 176.300 -0.600 0.000 1.131 162 R CA 1.461 56.886 56.100 -1.126 0.000 0.982 162 R CB 0.004 29.855 30.300 -0.749 0.000 0.868 162 R HN 0.399 nan 8.270 nan 0.000 0.453 163 E N 0.253 120.249 120.200 -0.341 0.000 2.474 163 E HA 0.030 4.393 4.350 0.021 0.000 0.195 163 E C -0.225 176.257 176.600 -0.197 0.000 1.039 163 E CA 0.172 56.444 56.400 -0.214 0.000 0.881 163 E CB 0.416 30.026 29.700 -0.149 0.000 0.970 163 E HN 0.337 nan 8.360 nan 0.000 0.486 164 Q N 0.905 120.530 119.800 -0.292 0.000 2.259 164 Q HA 0.155 4.508 4.340 0.021 0.000 0.246 164 Q C -1.518 174.267 176.000 -0.358 0.000 0.920 164 Q CA -1.837 53.710 55.803 -0.427 0.000 0.895 164 Q CB 0.859 29.026 28.738 -0.953 0.000 1.220 164 Q HN -0.056 nan 8.270 nan 0.000 0.439 165 P HA -0.118 nan 4.420 nan 0.000 0.223 165 P C 0.616 177.932 177.300 0.027 0.000 1.151 165 P CA 1.234 64.304 63.100 -0.050 0.000 0.787 165 P CB -0.013 31.712 31.700 0.041 0.000 0.788 166 Y N -3.906 116.474 120.300 0.134 0.000 2.490 166 Y HA 0.169 4.739 4.550 0.032 0.000 0.281 166 Y C 2.241 178.216 175.900 0.124 0.000 1.174 166 Y CA -1.216 56.954 58.100 0.118 0.000 1.295 166 Y CB -1.664 36.899 38.460 0.172 0.000 1.062 166 Y HN -0.214 nan 8.280 nan 0.000 0.522 167 Y N 1.598 121.852 120.300 -0.076 0.000 2.053 167 Y HA -0.294 4.255 4.550 -0.002 0.000 0.277 167 Y C 2.187 178.123 175.900 0.061 0.000 1.159 167 Y CA 1.875 59.978 58.100 0.005 0.000 1.125 167 Y CB -0.719 37.702 38.460 -0.066 0.000 0.969 167 Y HN 0.329 nan 8.280 nan 0.000 0.492 168 L N 1.026 122.197 121.223 -0.088 0.000 2.083 168 L HA -0.201 4.152 4.340 0.021 0.000 0.209 168 L C 1.939 178.715 176.870 -0.156 0.000 1.083 168 L CA 1.880 56.603 54.840 -0.196 0.000 0.752 168 L CB -1.079 40.925 42.059 -0.092 0.000 0.899 168 L HN 0.211 nan 8.230 nan 0.000 0.433 169 N N -0.335 118.270 118.700 -0.159 0.000 2.104 169 N HA -0.189 4.564 4.740 0.021 0.000 0.190 169 N C 1.902 177.232 175.510 -0.301 0.000 1.024 169 N CA 1.736 54.543 53.050 -0.405 0.000 0.853 169 N CB -0.366 37.647 38.487 -0.790 0.000 1.008 169 N HN 0.388 nan 8.380 nan 0.000 0.424 170 L N 0.573 121.775 121.223 -0.035 0.000 2.027 170 L HA -0.054 4.298 4.340 0.021 0.000 0.206 170 L C 2.192 179.230 176.870 0.279 0.000 1.074 170 L CA 0.745 55.711 54.840 0.209 0.000 0.745 170 L CB -0.380 41.893 42.059 0.356 0.000 0.898 170 L HN 0.101 nan 8.230 nan 0.000 0.433 171 I N -0.100 120.520 120.570 0.083 0.000 2.151 171 I HA -0.335 3.848 4.170 0.021 0.000 0.243 171 I C 2.477 178.710 176.117 0.193 0.000 1.080 171 I CA 1.567 62.944 61.300 0.128 0.000 1.339 171 I CB -0.315 37.605 38.000 -0.134 0.000 1.039 171 I HN 0.321 nan 8.210 nan 0.000 0.409 172 E N 0.318 120.554 120.200 0.060 0.000 2.106 172 E HA -0.236 4.126 4.350 0.021 0.000 0.192 172 E C 2.110 178.786 176.600 0.125 0.000 0.984 172 E CA 0.992 57.425 56.400 0.054 0.000 0.806 172 E CB -0.118 29.567 29.700 -0.024 0.000 0.750 172 E HN 0.314 nan 8.360 nan 0.000 0.458 173 L N 0.216 121.519 121.223 0.133 0.000 2.017 173 L HA -0.148 4.205 4.340 0.021 0.000 0.208 173 L C 1.951 178.915 176.870 0.157 0.000 1.073 173 L CA 1.679 56.612 54.840 0.155 0.000 0.745 173 L CB -0.487 41.658 42.059 0.142 0.000 0.894 173 L HN -0.002 nan 8.230 nan 0.000 0.432 174 F N -0.697 119.373 119.950 0.200 0.000 2.171 174 F HA -0.179 4.358 4.527 0.017 0.000 0.300 174 F C 2.227 178.215 175.800 0.312 0.000 1.090 174 F CA 1.515 59.660 58.000 0.243 0.000 1.293 174 F CB -0.461 38.640 39.000 0.168 0.000 1.013 174 F HN 0.032 nan 8.300 nan 0.000 0.486 175 L N -0.687 120.812 121.223 0.461 0.000 2.056 175 L HA -0.219 4.134 4.340 0.021 0.000 0.207 175 L C 2.493 179.528 176.870 0.274 0.000 1.078 175 L CA 1.295 56.326 54.840 0.318 0.000 0.749 175 L CB -0.664 41.486 42.059 0.151 0.000 0.901 175 L HN 0.109 nan 8.230 nan 0.000 0.433 176 Q N -0.057 119.876 119.800 0.221 0.000 2.119 176 Q HA -0.143 4.210 4.340 0.021 0.000 0.201 176 Q C 2.250 178.383 176.000 0.222 0.000 0.972 176 Q CA 1.954 57.878 55.803 0.201 0.000 0.847 176 Q CB -0.103 28.715 28.738 0.133 0.000 0.903 176 Q HN 0.312 nan 8.270 nan 0.000 0.433 177 S N -0.275 115.563 115.700 0.231 0.000 2.370 177 S HA -0.142 4.341 4.470 0.021 0.000 0.226 177 S C 2.007 176.788 174.600 0.301 0.000 1.033 177 S CA 1.233 59.580 58.200 0.246 0.000 1.011 177 S CB -0.356 62.984 63.200 0.234 0.000 0.852 177 S HN 0.438 nan 8.310 nan 0.000 0.457 178 S N 0.405 116.357 115.700 0.421 0.000 2.368 178 S HA -0.102 4.380 4.470 0.021 0.000 0.225 178 S C 1.650 176.524 174.600 0.458 0.000 1.030 178 S CA 1.212 59.767 58.200 0.592 0.000 0.999 178 S CB -0.466 63.087 63.200 0.589 0.000 0.844 178 S HN 0.660 nan 8.310 nan 0.000 0.459 179 Y N 2.288 122.728 120.300 0.233 0.000 2.163 179 Y HA -0.160 4.404 4.550 0.023 0.000 0.288 179 Y C 2.348 178.318 175.900 0.117 0.000 1.136 179 Y CA 1.587 59.781 58.100 0.157 0.000 1.147 179 Y CB -0.664 37.854 38.460 0.097 0.000 0.987 179 Y HN 0.226 nan 8.280 nan 0.000 0.509 180 Q N -0.599 119.188 119.800 -0.023 0.000 2.061 180 Q HA -0.187 4.165 4.340 0.021 0.000 0.204 180 Q C 2.157 178.155 176.000 -0.003 0.000 0.984 180 Q CA 2.653 58.409 55.803 -0.079 0.000 0.846 180 Q CB -0.352 28.232 28.738 -0.257 0.000 0.902 180 Q HN 0.446 nan 8.270 nan 0.000 0.421 181 T N 0.837 115.372 114.554 -0.031 0.000 2.746 181 T HA -0.168 4.195 4.350 0.021 0.000 0.267 181 T C 1.459 176.038 174.700 -0.202 0.000 1.039 181 T CA 1.529 63.498 62.100 -0.218 0.000 1.142 181 T CB -0.201 68.191 68.868 -0.794 0.000 0.866 181 T HN 0.338 nan 8.240 nan 0.000 0.444 182 E N 0.458 120.623 120.200 -0.058 0.000 2.110 182 E HA -0.067 4.296 4.350 0.021 0.000 0.193 182 E C 2.168 178.713 176.600 -0.092 0.000 0.988 182 E CA 0.681 57.097 56.400 0.026 0.000 0.804 182 E CB -0.130 29.664 29.700 0.157 0.000 0.745 182 E HN 0.305 nan 8.360 nan 0.000 0.458 183 I N 0.880 121.305 120.570 -0.242 0.000 2.179 183 I HA -0.170 4.013 4.170 0.021 0.000 0.242 183 I C 2.479 178.494 176.117 -0.170 0.000 1.088 183 I CA 1.569 62.694 61.300 -0.292 0.000 1.357 183 I CB -1.528 36.150 38.000 -0.537 0.000 1.051 183 I HN 0.164 nan 8.210 nan 0.000 0.409 184 G N 0.097 108.862 108.800 -0.060 0.000 2.418 184 G HA2 -0.232 3.741 3.960 0.021 0.000 0.217 184 G HA3 -0.232 3.741 3.960 0.021 0.000 0.217 184 G C 1.498 176.394 174.900 -0.007 0.000 1.158 184 G CA 0.212 45.332 45.100 0.034 0.000 0.771 184 G HN 0.339 nan 8.290 nan 0.000 0.545 185 Q N 0.253 120.035 119.800 -0.031 0.000 2.135 185 Q HA -0.093 4.260 4.340 0.021 0.000 0.204 185 Q C 2.780 178.776 176.000 -0.007 0.000 0.981 185 Q CA 1.664 57.456 55.803 -0.017 0.000 0.856 185 Q CB -0.848 27.882 28.738 -0.013 0.000 0.902 185 Q HN 0.443 nan 8.270 nan 0.000 0.425 186 T N 1.736 116.277 114.554 -0.023 0.000 2.708 186 T HA -0.072 4.291 4.350 0.021 0.000 0.266 186 T C 2.092 176.785 174.700 -0.011 0.000 1.037 186 T CA 0.807 62.896 62.100 -0.018 0.000 1.146 186 T CB -0.206 68.640 68.868 -0.037 0.000 0.865 186 T HN 0.171 nan 8.240 nan 0.000 0.435 187 L N 1.095 122.303 121.223 -0.025 0.000 2.046 187 L HA -0.119 4.234 4.340 0.021 0.000 0.208 187 L C 2.711 179.600 176.870 0.030 0.000 1.077 187 L CA 1.396 56.234 54.840 -0.004 0.000 0.747 187 L CB -0.619 41.429 42.059 -0.020 0.000 0.896 187 L HN 0.342 nan 8.230 nan 0.000 0.432 188 D N 0.685 121.101 120.400 0.027 0.000 2.106 188 D HA -0.219 4.434 4.640 0.021 0.000 0.191 188 D C 2.217 178.552 176.300 0.059 0.000 0.997 188 D CA 1.652 55.678 54.000 0.043 0.000 0.834 188 D CB 0.103 40.920 40.800 0.028 0.000 0.956 188 D HN 0.299 nan 8.370 nan 0.000 0.448 189 L N 0.252 121.500 121.223 0.042 0.000 2.131 189 L HA -0.066 4.286 4.340 0.021 0.000 0.206 189 L C 2.786 179.688 176.870 0.054 0.000 1.087 189 L CA 0.241 55.108 54.840 0.044 0.000 0.767 189 L CB -0.248 41.828 42.059 0.027 0.000 0.917 189 L HN 0.066 nan 8.230 nan 0.000 0.441 190 L N -0.613 120.638 121.223 0.048 0.000 2.131 190 L HA -0.165 4.188 4.340 0.021 0.000 0.210 190 L C 2.169 179.085 176.870 0.077 0.000 1.092 190 L CA 1.257 56.126 54.840 0.049 0.000 0.759 190 L CB -0.552 41.527 42.059 0.033 0.000 0.903 190 L HN 0.268 nan 8.230 nan 0.000 0.435 191 T N -1.101 113.520 114.554 0.112 0.000 3.100 191 T HA 0.201 4.564 4.350 0.021 0.000 0.253 191 T C 0.888 175.750 174.700 0.270 0.000 1.118 191 T CA 0.682 62.892 62.100 0.183 0.000 1.058 191 T CB 0.201 69.199 68.868 0.216 0.000 0.953 191 T HN 0.293 nan 8.240 nan 0.000 0.515 192 A N 2.710 125.649 122.820 0.197 0.000 3.105 192 A HA 0.464 4.796 4.320 0.021 0.000 0.297 192 A C -2.681 174.981 177.584 0.131 0.000 0.977 192 A CA -1.299 50.866 52.037 0.212 0.000 1.020 192 A CB 0.291 19.392 19.000 0.169 0.000 1.098 192 A HN 0.139 nan 8.150 nan 0.000 0.497 193 P HA 0.375 nan 4.420 nan 0.000 0.271 193 P C 0.034 177.370 177.300 0.061 0.000 1.216 193 P CA 0.429 63.568 63.100 0.065 0.000 0.771 193 P CB 0.559 32.287 31.700 0.046 0.000 0.864 194 Q N 1.830 121.655 119.800 0.042 0.000 2.337 194 Q HA 0.389 4.742 4.340 0.021 0.000 0.270 194 Q C 1.458 177.473 176.000 0.025 0.000 1.002 194 Q CA 0.212 56.033 55.803 0.031 0.000 0.888 194 Q CB -0.933 27.816 28.738 0.019 0.000 1.222 194 Q HN 0.923 nan 8.270 nan 0.000 0.400 195 G N 1.095 109.909 108.800 0.022 0.000 2.166 195 G HA2 -0.241 3.732 3.960 0.021 0.000 0.260 195 G HA3 -0.241 3.732 3.960 0.021 0.000 0.260 195 G C 0.201 175.113 174.900 0.020 0.000 0.986 195 G CA 0.508 45.618 45.100 0.017 0.000 0.683 195 G HN 1.262 nan 8.290 nan 0.000 0.527 196 N N -0.583 118.134 118.700 0.029 0.000 2.664 196 N HA 0.550 5.303 4.740 0.021 0.000 0.257 196 N C -0.176 175.346 175.510 0.020 0.000 1.108 196 N CA 0.483 53.544 53.050 0.019 0.000 0.822 196 N CB 0.838 39.334 38.487 0.015 0.000 1.199 196 N HN 0.896 nan 8.380 nan 0.000 0.529 197 V N 1.236 121.159 119.914 0.015 0.000 2.348 197 V HA 0.480 4.612 4.120 0.021 0.000 0.270 197 V C -0.294 175.756 176.094 -0.073 0.000 1.037 197 V CA -0.296 62.008 62.300 0.006 0.000 0.872 197 V CB 1.060 32.915 31.823 0.054 0.000 1.002 197 V HN 0.494 nan 8.190 nan 0.000 0.464 198 D N 3.987 124.279 120.400 -0.180 0.000 2.421 198 D HA 0.436 5.088 4.640 0.021 0.000 0.254 198 D C 0.723 176.755 176.300 -0.446 0.000 1.238 198 D CA -0.220 53.650 54.000 -0.216 0.000 0.919 198 D CB 1.790 42.501 40.800 -0.149 0.000 1.152 198 D HN 0.409 nan 8.370 nan 0.000 0.552 199 L N 2.681 123.685 121.223 -0.364 0.000 2.376 199 L HA -0.021 4.332 4.340 0.021 0.000 0.219 199 L C 2.351 179.059 176.870 -0.271 0.000 1.133 199 L CA 0.208 54.771 54.840 -0.461 0.000 0.816 199 L CB -0.042 41.845 42.059 -0.287 0.000 0.933 199 L HN 0.316 nan 8.230 nan 0.000 0.449 200 V N 0.514 120.343 119.914 -0.141 0.000 2.594 200 V HA -0.256 3.877 4.120 0.021 0.000 0.253 200 V C 2.569 178.620 176.094 -0.071 0.000 1.069 200 V CA 1.667 63.939 62.300 -0.048 0.000 1.082 200 V CB -0.381 31.429 31.823 -0.023 0.000 0.680 200 V HN 0.473 nan 8.190 nan 0.000 0.469 201 R N -0.788 119.599 120.500 -0.189 0.000 2.148 201 R HA -0.038 4.315 4.340 0.021 0.000 0.227 201 R C 0.338 176.701 176.300 0.104 0.000 1.103 201 R CA 0.662 56.708 56.100 -0.089 0.000 0.983 201 R CB -0.220 29.983 30.300 -0.162 0.000 0.874 201 R HN 0.428 nan 8.270 nan 0.000 0.451 202 F N 2.112 122.074 119.950 0.021 0.000 2.567 202 F HA 0.129 4.669 4.527 0.021 0.000 0.352 202 F C 0.873 176.679 175.800 0.010 0.000 1.229 202 F CA -0.838 57.171 58.000 0.015 0.000 1.228 202 F CB -0.395 38.579 39.000 -0.043 0.000 1.568 202 F HN -0.101 nan 8.300 nan 0.000 0.634 203 T N -2.862 111.819 114.554 0.211 0.000 2.950 203 T HA 0.566 4.928 4.350 0.021 0.000 0.288 203 T C 1.109 175.888 174.700 0.132 0.000 1.035 203 T CA -0.051 62.125 62.100 0.127 0.000 1.028 203 T CB 1.641 70.570 68.868 0.102 0.000 1.109 203 T HN 0.374 nan 8.240 nan 0.000 0.514 204 E N 0.509 120.762 120.200 0.088 0.000 2.110 204 E HA -0.132 4.231 4.350 0.021 0.000 0.193 204 E C 1.959 178.663 176.600 0.172 0.000 0.988 204 E CA 1.902 58.370 56.400 0.113 0.000 0.804 204 E CB -0.683 29.053 29.700 0.060 0.000 0.745 204 E HN 0.856 nan 8.360 nan 0.000 0.458 205 K N -0.475 120.003 120.400 0.129 0.000 2.057 205 K HA -0.171 4.162 4.320 0.021 0.000 0.206 205 K C 2.525 179.204 176.600 0.133 0.000 1.050 205 K CA 1.389 57.748 56.287 0.120 0.000 0.935 205 K CB -0.041 32.513 32.500 0.089 0.000 0.715 205 K HN 0.208 nan 8.250 nan 0.000 0.439 206 R N 0.083 120.668 120.500 0.142 0.000 2.081 206 R HA -0.187 4.166 4.340 0.021 0.000 0.235 206 R C 2.097 178.486 176.300 0.148 0.000 1.131 206 R CA 1.763 57.948 56.100 0.141 0.000 0.960 206 R CB -1.122 29.273 30.300 0.159 0.000 0.856 206 R HN 0.365 nan 8.270 nan 0.000 0.436 207 Y N 1.180 121.534 120.300 0.090 0.000 2.097 207 Y HA -0.245 4.319 4.550 0.022 0.000 0.282 207 Y C 1.805 177.767 175.900 0.103 0.000 1.152 207 Y CA 2.312 60.464 58.100 0.087 0.000 1.136 207 Y CB -0.174 38.333 38.460 0.077 0.000 0.975 207 Y HN 0.052 nan 8.280 nan 0.000 0.498 208 K N -0.448 120.027 120.400 0.124 0.000 2.063 208 K HA -0.169 4.164 4.320 0.021 0.000 0.208 208 K C 2.263 178.870 176.600 0.013 0.000 1.048 208 K CA 1.705 58.030 56.287 0.063 0.000 0.928 208 K CB -0.279 32.307 32.500 0.144 0.000 0.713 208 K HN 0.258 nan 8.250 nan 0.000 0.442 209 S N 1.268 117.010 115.700 0.071 0.000 2.356 209 S HA -0.111 4.371 4.470 0.021 0.000 0.223 209 S C 1.999 176.692 174.600 0.156 0.000 1.032 209 S CA 1.111 59.401 58.200 0.150 0.000 1.005 209 S CB -0.264 63.019 63.200 0.138 0.000 0.867 209 S HN 0.196 nan 8.310 nan 0.000 0.449 210 I N 1.827 122.415 120.570 0.029 0.000 2.118 210 I HA -0.212 3.971 4.170 0.021 0.000 0.241 210 I C 2.510 178.616 176.117 -0.018 0.000 1.070 210 I CA 1.541 62.841 61.300 -0.001 0.000 1.327 210 I CB -0.702 37.257 38.000 -0.068 0.000 1.034 210 I HN 0.276 nan 8.210 nan 0.000 0.405 211 V N -1.126 118.679 119.914 -0.181 0.000 2.548 211 V HA -0.210 3.923 4.120 0.021 0.000 0.249 211 V C 2.443 178.513 176.094 -0.041 0.000 1.055 211 V CA 1.631 63.834 62.300 -0.161 0.000 1.065 211 V CB -0.874 30.744 31.823 -0.342 0.000 0.681 211 V HN 0.392 nan 8.190 nan 0.000 0.462 212 K N -0.397 119.981 120.400 -0.036 0.000 2.020 212 K HA -0.224 4.108 4.320 0.021 0.000 0.212 212 K C 2.141 178.712 176.600 -0.048 0.000 1.050 212 K CA 2.530 58.745 56.287 -0.119 0.000 0.929 212 K CB -0.482 31.938 32.500 -0.132 0.000 0.714 212 K HN 0.594 nan 8.250 nan 0.000 0.443 213 Y N 0.849 121.254 120.300 0.175 0.000 2.184 213 Y HA -0.148 4.415 4.550 0.020 0.000 0.290 213 Y C 2.378 178.375 175.900 0.160 0.000 1.129 213 Y CA 1.858 60.106 58.100 0.248 0.000 1.144 213 Y CB -0.085 38.430 38.460 0.092 0.000 0.995 213 Y HN 0.196 nan 8.280 nan 0.000 0.513 214 K N -1.438 119.087 120.400 0.208 0.000 2.217 214 K HA 0.016 4.349 4.320 0.021 0.000 0.202 214 K C 1.408 178.109 176.600 0.169 0.000 1.051 214 K CA 1.881 58.228 56.287 0.101 0.000 0.952 214 K CB -0.063 32.465 32.500 0.046 0.000 0.736 214 K HN 0.029 nan 8.250 nan 0.000 0.453 215 S N -0.489 115.322 115.700 0.185 0.000 3.019 215 S HA 0.278 4.761 4.470 0.021 0.000 0.258 215 S C 1.806 176.446 174.600 0.066 0.000 1.082 215 S CA 0.023 58.337 58.200 0.190 0.000 0.836 215 S CB 0.437 63.728 63.200 0.152 0.000 0.834 215 S HN 0.402 nan 8.310 nan 0.000 0.457 216 A N 1.290 124.133 122.820 0.037 0.000 1.877 216 A HA 0.013 4.346 4.320 0.021 0.000 0.216 216 A C 1.702 179.253 177.584 -0.055 0.000 1.186 216 A CA 1.463 53.470 52.037 -0.050 0.000 0.620 216 A CB -0.964 17.893 19.000 -0.237 0.000 0.822 216 A HN 0.431 nan 8.150 nan 0.000 0.443 217 F N -0.963 119.022 119.950 0.058 0.000 2.051 217 F HA -0.219 4.321 4.527 0.021 0.000 0.296 217 F C 2.453 178.352 175.800 0.166 0.000 1.122 217 F CA 2.138 60.215 58.000 0.129 0.000 1.201 217 F CB -0.833 38.229 39.000 0.103 0.000 0.978 217 F HN 0.533 nan 8.300 nan 0.000 0.472 218 Y N -1.237 119.206 120.300 0.240 0.000 2.457 218 Y HA 0.044 4.606 4.550 0.020 0.000 0.292 218 Y C 2.044 177.946 175.900 0.003 0.000 1.125 218 Y CA 0.910 59.078 58.100 0.113 0.000 1.254 218 Y CB -0.979 37.531 38.460 0.083 0.000 1.012 218 Y HN -0.093 nan 8.280 nan 0.000 0.555 219 S N -0.153 115.068 115.700 -0.798 0.000 2.388 219 S HA 0.071 4.554 4.470 0.021 0.000 0.223 219 S C 1.120 175.184 174.600 -0.894 0.000 1.034 219 S CA 1.332 58.908 58.200 -1.040 0.000 0.963 219 S CB -0.277 62.333 63.200 -0.982 0.000 0.827 219 S HN 0.514 nan 8.310 nan 0.000 0.481 220 F N -1.627 118.180 119.950 -0.239 0.000 2.577 220 F HA 0.326 4.865 4.527 0.021 0.000 0.276 220 F C 1.843 177.622 175.800 -0.036 0.000 1.032 220 F CA -0.437 57.484 58.000 -0.132 0.000 1.297 220 F CB -0.548 38.392 39.000 -0.099 0.000 1.061 220 F HN 0.089 nan 8.300 nan 0.000 0.680 221 Y N 1.201 121.556 120.300 0.091 0.000 2.163 221 Y HA -0.164 4.397 4.550 0.020 0.000 0.288 221 Y C 2.284 178.220 175.900 0.060 0.000 1.136 221 Y CA 1.352 59.501 58.100 0.081 0.000 1.147 221 Y CB -0.691 37.828 38.460 0.099 0.000 0.987 221 Y HN 0.050 nan 8.280 nan 0.000 0.509 222 L N 1.802 122.967 121.223 -0.097 0.000 1.978 222 L HA -0.154 4.199 4.340 0.021 0.000 0.218 222 L C -0.727 175.973 176.870 -0.285 0.000 1.075 222 L CA 2.545 57.251 54.840 -0.222 0.000 0.767 222 L CB -1.931 40.075 42.059 -0.089 0.000 0.890 222 L HN 0.154 nan 8.230 nan 0.000 0.434 223 P HA -0.139 nan 4.420 nan 0.000 0.217 223 P C 2.116 179.310 177.300 -0.178 0.000 1.151 223 P CA 1.447 64.448 63.100 -0.166 0.000 0.828 223 P CB -0.165 31.441 31.700 -0.155 0.000 0.788 224 I N 0.359 120.807 120.570 -0.203 0.000 2.202 224 I HA -0.142 4.041 4.170 0.021 0.000 0.242 224 I C 2.521 178.467 176.117 -0.285 0.000 1.091 224 I CA 1.337 62.506 61.300 -0.218 0.000 1.368 224 I CB -1.871 36.025 38.000 -0.174 0.000 1.058 224 I HN -0.083 nan 8.210 nan 0.000 0.410 225 A N 1.065 123.618 122.820 -0.444 0.000 1.908 225 A HA -0.189 4.144 4.320 0.021 0.000 0.218 225 A C 2.591 180.077 177.584 -0.164 0.000 1.181 225 A CA 2.211 53.984 52.037 -0.440 0.000 0.627 225 A CB -0.805 17.703 19.000 -0.819 0.000 0.818 225 A HN 0.425 nan 8.150 nan 0.000 0.445 226 A N -0.119 122.643 122.820 -0.096 0.000 1.865 226 A HA 0.106 4.439 4.320 0.021 0.000 0.217 226 A C 2.557 180.150 177.584 0.015 0.000 1.191 226 A CA 2.397 54.467 52.037 0.056 0.000 0.623 226 A CB -1.184 17.836 19.000 0.032 0.000 0.826 226 A HN 1.165 nan 8.150 nan 0.000 0.444 227 A N -0.754 122.037 122.820 -0.049 0.000 1.908 227 A HA -0.161 4.171 4.320 0.021 0.000 0.218 227 A C 2.277 179.827 177.584 -0.056 0.000 1.181 227 A CA 1.970 53.994 52.037 -0.022 0.000 0.627 227 A CB -0.574 18.400 19.000 -0.044 0.000 0.818 227 A HN 0.554 nan 8.150 nan 0.000 0.445 228 M N -2.015 117.500 119.600 -0.143 0.000 2.065 228 M HA -0.196 4.297 4.480 0.021 0.000 0.259 228 M C 2.202 178.461 176.300 -0.068 0.000 1.069 228 M CA 1.967 57.155 55.300 -0.187 0.000 1.110 228 M CB -0.646 31.707 32.600 -0.412 0.000 1.328 228 M HN 0.578 nan 8.290 nan 0.000 0.405 229 Y N -0.174 120.171 120.300 0.074 0.000 2.165 229 Y HA -0.250 4.318 4.550 0.030 0.000 0.286 229 Y C 2.461 178.305 175.900 -0.093 0.000 1.155 229 Y CA 1.113 59.257 58.100 0.073 0.000 1.164 229 Y CB -0.359 38.159 38.460 0.096 0.000 0.978 229 Y HN 0.230 nan 8.280 nan 0.000 0.513 230 M N -0.877 118.625 119.600 -0.163 0.000 2.296 230 M HA -0.143 4.349 4.480 0.021 0.000 0.265 230 M C 2.095 178.360 176.300 -0.059 0.000 1.064 230 M CA 1.359 56.344 55.300 -0.525 0.000 1.109 230 M CB -0.197 32.174 32.600 -0.381 0.000 1.396 230 M HN 0.264 nan 8.290 nan 0.000 0.430 231 A N -0.220 122.601 122.820 0.000 0.000 2.251 231 A HA 0.398 4.731 4.320 0.021 0.000 0.209 231 A C 1.622 179.234 177.584 0.048 0.000 1.187 231 A CA 0.689 52.720 52.037 -0.011 0.000 0.823 231 A CB -0.756 18.189 19.000 -0.093 0.000 0.846 231 A HN 0.638 nan 8.150 nan 0.000 0.486 232 G N -0.639 108.235 108.800 0.124 0.000 2.148 232 G HA2 -0.233 3.740 3.960 0.021 0.000 0.254 232 G HA3 -0.233 3.740 3.960 0.021 0.000 0.254 232 G C 0.128 175.111 174.900 0.138 0.000 0.981 232 G CA 0.311 45.509 45.100 0.163 0.000 0.670 232 G HN 0.534 nan 8.290 nan 0.000 0.528 233 I N 2.176 122.805 120.570 0.099 0.000 2.256 233 I HA 0.246 4.429 4.170 0.021 0.000 0.294 233 I C 0.736 176.949 176.117 0.159 0.000 1.127 233 I CA 0.036 61.377 61.300 0.068 0.000 1.247 233 I CB 0.628 38.603 38.000 -0.042 0.000 1.460 233 I HN 0.245 nan 8.210 nan 0.000 0.511 234 D N 3.461 124.005 120.400 0.241 0.000 2.469 234 D HA 0.063 4.716 4.640 0.021 0.000 0.213 234 D C 0.798 177.271 176.300 0.288 0.000 1.135 234 D CA -0.184 54.027 54.000 0.352 0.000 0.834 234 D CB 0.350 41.393 40.800 0.404 0.000 1.009 234 D HN 0.362 nan 8.370 nan 0.000 0.507 235 G N 0.213 109.160 108.800 0.246 0.000 2.398 235 G HA2 0.331 4.304 3.960 0.021 0.000 0.246 235 G HA3 0.331 4.304 3.960 0.021 0.000 0.246 235 G C 1.073 176.111 174.900 0.231 0.000 1.289 235 G CA 0.234 45.450 45.100 0.192 0.000 0.869 235 G HN 0.220 nan 8.290 nan 0.000 0.543 236 E N 1.515 121.811 120.200 0.161 0.000 2.085 236 E HA -0.180 4.182 4.350 0.021 0.000 0.194 236 E C 2.612 179.299 176.600 0.145 0.000 0.994 236 E CA 2.529 59.017 56.400 0.148 0.000 0.801 236 E CB -0.903 28.857 29.700 0.100 0.000 0.743 236 E HN 0.897 nan 8.360 nan 0.000 0.453 237 K N 0.639 121.107 120.400 0.113 0.000 2.057 237 K HA -0.156 4.177 4.320 0.021 0.000 0.207 237 K C 2.215 178.869 176.600 0.090 0.000 1.049 237 K CA 1.843 58.183 56.287 0.089 0.000 0.931 237 K CB -0.552 31.992 32.500 0.073 0.000 0.714 237 K HN 0.518 nan 8.250 nan 0.000 0.440 238 E N -0.133 120.125 120.200 0.098 0.000 2.072 238 E HA -0.088 4.275 4.350 0.021 0.000 0.191 238 E C 2.052 178.661 176.600 0.014 0.000 0.985 238 E CA 1.179 57.607 56.400 0.047 0.000 0.801 238 E CB -0.194 29.516 29.700 0.017 0.000 0.750 238 E HN 0.732 nan 8.360 nan 0.000 0.452 239 H N -0.472 118.635 119.070 0.062 0.000 2.389 239 H HA 0.030 4.600 4.556 0.023 0.000 0.299 239 H C 1.953 177.324 175.328 0.072 0.000 1.081 239 H CA 1.273 57.394 56.048 0.122 0.000 1.345 239 H CB 0.006 29.862 29.762 0.156 0.000 1.393 239 H HN 0.217 nan 8.280 nan 0.000 0.520 240 A N 1.545 124.431 122.820 0.110 0.000 1.902 240 A HA -0.189 4.143 4.320 0.021 0.000 0.217 240 A C 2.235 179.752 177.584 -0.112 0.000 1.181 240 A CA 1.540 53.569 52.037 -0.013 0.000 0.623 240 A CB -0.254 18.747 19.000 0.001 0.000 0.818 240 A HN 0.364 nan 8.150 nan 0.000 0.443 241 N N 0.485 119.143 118.700 -0.071 0.000 2.142 241 N HA -0.081 4.671 4.740 0.021 0.000 0.186 241 N C 1.894 177.295 175.510 -0.181 0.000 1.023 241 N CA 1.592 54.555 53.050 -0.144 0.000 0.852 241 N CB -0.635 37.891 38.487 0.065 0.000 0.998 241 N HN 0.455 nan 8.380 nan 0.000 0.424 242 A N 1.294 124.103 122.820 -0.018 0.000 1.902 242 A HA -0.143 4.190 4.320 0.021 0.000 0.217 242 A C 2.166 179.780 177.584 0.050 0.000 1.181 242 A CA 1.399 53.498 52.037 0.104 0.000 0.623 242 A CB -0.457 18.674 19.000 0.218 0.000 0.818 242 A HN 0.225 nan 8.150 nan 0.000 0.443 243 K N -0.324 120.070 120.400 -0.010 0.000 2.074 243 K HA -0.177 4.156 4.320 0.021 0.000 0.209 243 K C 2.040 178.494 176.600 -0.242 0.000 1.048 243 K CA 1.546 57.738 56.287 -0.158 0.000 0.926 243 K CB -0.087 32.222 32.500 -0.319 0.000 0.713 243 K HN 0.250 nan 8.250 nan 0.000 0.444 244 K N 0.586 120.769 120.400 -0.363 0.000 2.074 244 K HA -0.161 4.171 4.320 0.021 0.000 0.209 244 K C 2.089 178.471 176.600 -0.363 0.000 1.048 244 K CA 1.431 57.428 56.287 -0.483 0.000 0.926 244 K CB -0.323 31.550 32.500 -1.044 0.000 0.713 244 K HN 0.250 nan 8.250 nan 0.000 0.444 245 I N 0.668 121.029 120.570 -0.347 0.000 2.193 245 I HA -0.235 3.948 4.170 0.021 0.000 0.240 245 I C 2.316 178.332 176.117 -0.168 0.000 1.084 245 I CA 0.954 62.077 61.300 -0.296 0.000 1.365 245 I CB -0.238 37.449 38.000 -0.523 0.000 1.064 245 I HN -0.005 nan 8.210 nan 0.000 0.410 246 L N 0.115 121.299 121.223 -0.066 0.000 2.156 246 L HA -0.127 4.225 4.340 0.021 0.000 0.208 246 L C 2.409 179.226 176.870 -0.088 0.000 1.095 246 L CA 0.904 55.760 54.840 0.027 0.000 0.770 246 L CB -0.347 41.849 42.059 0.229 0.000 0.914 246 L HN 0.264 nan 8.230 nan 0.000 0.439 247 L N -0.765 120.360 121.223 -0.163 0.000 2.156 247 L HA -0.114 4.238 4.340 0.021 0.000 0.208 247 L C 2.600 179.363 176.870 -0.179 0.000 1.095 247 L CA 0.813 55.503 54.840 -0.251 0.000 0.770 247 L CB -0.429 41.401 42.059 -0.383 0.000 0.914 247 L HN 0.294 nan 8.230 nan 0.000 0.439 248 E N 0.063 120.180 120.200 -0.138 0.000 2.072 248 E HA -0.174 4.188 4.350 0.021 0.000 0.190 248 E C 2.259 178.830 176.600 -0.047 0.000 0.982 248 E CA 1.110 57.480 56.400 -0.050 0.000 0.803 248 E CB -0.128 29.554 29.700 -0.029 0.000 0.755 248 E HN 0.506 nan 8.360 nan 0.000 0.453 249 M N 0.190 119.684 119.600 -0.176 0.000 2.082 249 M HA -0.142 4.351 4.480 0.021 0.000 0.258 249 M C 2.404 178.356 176.300 -0.580 0.000 1.069 249 M CA 1.892 56.976 55.300 -0.360 0.000 1.102 249 M CB -0.679 31.554 32.600 -0.611 0.000 1.336 249 M HN 0.145 nan 8.290 nan 0.000 0.404 250 G N -0.366 108.093 108.800 -0.569 0.000 2.422 250 G HA2 -0.249 3.724 3.960 0.021 0.000 0.218 250 G HA3 -0.249 3.724 3.960 0.021 0.000 0.218 250 G C 1.325 176.237 174.900 0.020 0.000 1.146 250 G CA 1.098 46.094 45.100 -0.174 0.000 0.769 250 G HN 0.568 nan 8.290 nan 0.000 0.547 251 E N -0.370 119.831 120.200 0.002 0.000 2.031 251 E HA -0.173 4.190 4.350 0.021 0.000 0.193 251 E C 2.099 178.782 176.600 0.139 0.000 0.994 251 E CA 1.020 57.467 56.400 0.077 0.000 0.800 251 E CB -0.321 29.444 29.700 0.107 0.000 0.752 251 E HN 0.370 nan 8.360 nan 0.000 0.447 252 F N 0.630 120.632 119.950 0.086 0.000 2.126 252 F HA -0.232 4.308 4.527 0.021 0.000 0.299 252 F C 1.942 177.781 175.800 0.065 0.000 1.096 252 F CA 1.683 59.761 58.000 0.130 0.000 1.255 252 F CB -0.644 38.387 39.000 0.053 0.000 0.997 252 F HN 0.124 nan 8.300 nan 0.000 0.479 253 F N 1.087 120.837 119.950 -0.332 0.000 2.171 253 F HA -0.198 4.343 4.527 0.022 0.000 0.300 253 F C 2.524 178.171 175.800 -0.255 0.000 1.090 253 F CA 1.972 59.771 58.000 -0.335 0.000 1.293 253 F CB -0.611 38.442 39.000 0.088 0.000 1.013 253 F HN 0.135 nan 8.300 nan 0.000 0.486 254 Q N 0.767 120.561 119.800 -0.008 0.000 2.123 254 Q HA -0.111 4.242 4.340 0.021 0.000 0.199 254 Q C 2.042 177.976 176.000 -0.110 0.000 0.966 254 Q CA 1.915 57.705 55.803 -0.022 0.000 0.845 254 Q CB -0.498 28.274 28.738 0.058 0.000 0.907 254 Q HN 0.594 nan 8.270 nan 0.000 0.439 255 I N 0.193 120.655 120.570 -0.180 0.000 2.226 255 I HA -0.318 3.865 4.170 0.021 0.000 0.245 255 I C 2.563 178.402 176.117 -0.462 0.000 1.100 255 I CA 1.597 62.681 61.300 -0.360 0.000 1.374 255 I CB -0.354 37.229 38.000 -0.696 0.000 1.057 255 I HN 0.391 nan 8.210 nan 0.000 0.413 256 Q N 0.764 120.203 119.800 -0.601 0.000 2.096 256 Q HA -0.309 4.043 4.340 0.021 0.000 0.204 256 Q C 1.800 177.532 176.000 -0.447 0.000 0.982 256 Q CA 2.358 57.823 55.803 -0.563 0.000 0.850 256 Q CB -0.082 28.206 28.738 -0.751 0.000 0.901 256 Q HN 0.464 nan 8.270 nan 0.000 0.422 257 D N 0.004 120.130 120.400 -0.458 0.000 2.123 257 D HA -0.190 4.463 4.640 0.021 0.000 0.196 257 D C 1.263 177.462 176.300 -0.168 0.000 0.992 257 D CA 1.722 55.540 54.000 -0.303 0.000 0.833 257 D CB -0.052 40.608 40.800 -0.232 0.000 0.954 257 D HN 0.294 nan 8.370 nan 0.000 0.455 258 D N -1.038 119.293 120.400 -0.114 0.000 2.097 258 D HA -0.183 4.470 4.640 0.021 0.000 0.195 258 D C 1.713 177.988 176.300 -0.042 0.000 0.989 258 D CA 0.808 54.796 54.000 -0.020 0.000 0.827 258 D CB -0.645 40.214 40.800 0.098 0.000 0.966 258 D HN 0.372 nan 8.370 nan 0.000 0.456 259 Y N 1.366 121.506 120.300 -0.268 0.000 2.128 259 Y HA -0.168 4.394 4.550 0.021 0.000 0.284 259 Y C 2.093 177.895 175.900 -0.164 0.000 1.154 259 Y CA 1.448 59.369 58.100 -0.298 0.000 1.149 259 Y CB -0.437 37.402 38.460 -1.035 0.000 0.976 259 Y HN -0.080 nan 8.280 nan 0.000 0.505 260 L N 0.068 121.141 121.223 -0.249 0.000 2.201 260 L HA -0.179 4.173 4.340 0.021 0.000 0.212 260 L C 2.079 178.824 176.870 -0.208 0.000 1.105 260 L CA 1.547 56.252 54.840 -0.225 0.000 0.775 260 L CB -0.647 41.335 42.059 -0.128 0.000 0.913 260 L HN 0.270 nan 8.230 nan 0.000 0.440 261 D N 0.168 120.461 120.400 -0.178 0.000 2.158 261 D HA -0.249 4.404 4.640 0.021 0.000 0.197 261 D C 1.963 178.140 176.300 -0.205 0.000 0.995 261 D CA 1.300 55.213 54.000 -0.145 0.000 0.846 261 D CB 0.218 40.961 40.800 -0.095 0.000 0.941 261 D HN 0.141 nan 8.370 nan 0.000 0.456 262 L N -1.654 119.378 121.223 -0.320 0.000 2.388 262 L HA 0.294 4.647 4.340 0.021 0.000 0.209 262 L C 1.028 177.510 176.870 -0.646 0.000 1.061 262 L CA 0.984 55.515 54.840 -0.515 0.000 0.834 262 L CB -0.038 41.615 42.059 -0.677 0.000 1.029 262 L HN 0.041 nan 8.230 nan 0.000 0.473 263 F N -0.494 119.210 119.950 -0.409 0.000 2.678 263 F HA 0.423 4.962 4.527 0.021 0.000 0.305 263 F C 1.421 177.035 175.800 -0.310 0.000 1.090 263 F CA -0.123 57.619 58.000 -0.429 0.000 1.272 263 F CB -0.059 38.469 39.000 -0.786 0.000 1.060 263 F HN 0.069 nan 8.300 nan 0.000 0.576 264 G N -0.104 108.612 108.800 -0.141 0.000 2.507 264 G HA2 0.112 4.085 3.960 0.021 0.000 0.271 264 G HA3 0.112 4.085 3.960 0.021 0.000 0.271 264 G C -1.166 173.715 174.900 -0.032 0.000 1.189 264 G CA -0.302 44.765 45.100 -0.056 0.000 0.859 264 G HN -0.038 nan 8.290 nan 0.000 0.542 265 D N 1.285 121.683 120.400 -0.002 0.000 2.339 265 D HA 0.210 4.863 4.640 0.021 0.000 0.241 265 D C -1.033 175.260 176.300 -0.012 0.000 1.183 265 D CA -2.246 51.753 54.000 -0.001 0.000 0.859 265 D CB 1.785 42.594 40.800 0.015 0.000 1.067 265 D HN 0.011 nan 8.370 nan 0.000 0.484 266 P HA -0.160 nan 4.420 nan 0.000 0.221 266 P C 1.249 178.544 177.300 -0.010 0.000 1.145 266 P CA 0.773 63.861 63.100 -0.019 0.000 0.795 266 P CB 0.082 31.768 31.700 -0.023 0.000 0.775 267 S N -0.971 114.726 115.700 -0.005 0.000 2.399 267 S HA -0.087 4.396 4.470 0.021 0.000 0.231 267 S C 1.933 176.533 174.600 -0.000 0.000 1.022 267 S CA 1.286 59.486 58.200 -0.001 0.000 0.983 267 S CB -1.528 61.673 63.200 0.002 0.000 0.803 267 S HN 0.022 nan 8.310 nan 0.000 0.480 268 V N 2.469 122.383 119.914 0.001 0.000 2.426 268 V HA -0.048 4.085 4.120 0.021 0.000 0.242 268 V C 3.130 179.222 176.094 -0.003 0.000 1.036 268 V CA 1.764 64.066 62.300 0.003 0.000 1.044 268 V CB -1.172 30.658 31.823 0.011 0.000 0.688 268 V HN 0.823 nan 8.190 nan 0.000 0.462 269 T N -1.909 112.640 114.554 -0.009 0.000 2.951 269 T HA 0.116 4.478 4.350 0.021 0.000 0.268 269 T C 1.711 176.405 174.700 -0.010 0.000 1.073 269 T CA 1.312 63.403 62.100 -0.015 0.000 1.134 269 T CB 0.072 68.923 68.868 -0.028 0.000 0.884 269 T HN 1.043 nan 8.240 nan 0.000 0.479 270 G N 2.001 110.796 108.800 -0.008 0.000 2.184 270 G HA2 -0.263 3.710 3.960 0.021 0.000 0.264 270 G HA3 -0.263 3.710 3.960 0.021 0.000 0.264 270 G C -0.055 174.849 174.900 0.006 0.000 0.975 270 G CA 0.526 45.624 45.100 -0.004 0.000 0.642 270 G HN 1.034 nan 8.290 nan 0.000 0.536 271 K N -0.637 119.765 120.400 0.002 0.000 2.523 271 K HA 0.744 5.077 4.320 0.021 0.000 0.257 271 K C -0.787 175.810 176.600 -0.006 0.000 0.932 271 K CA -1.420 54.873 56.287 0.011 0.000 0.812 271 K CB 1.940 34.454 32.500 0.023 0.000 1.326 271 K HN -0.048 nan 8.250 nan 0.000 0.433 272 I N 2.104 122.673 120.570 -0.002 0.000 2.395 272 I HA 0.223 4.406 4.170 0.021 0.000 0.289 272 I C 1.004 177.105 176.117 -0.028 0.000 1.023 272 I CA -0.064 61.224 61.300 -0.021 0.000 1.350 272 I CB 0.772 38.762 38.000 -0.016 0.000 1.409 272 I HN 0.878 nan 8.210 nan 0.000 0.507 273 G N 3.457 112.224 108.800 -0.056 0.000 2.483 273 G HA2 0.394 4.367 3.960 0.021 0.000 0.248 273 G HA3 0.394 4.367 3.960 0.021 0.000 0.248 273 G C 0.498 175.360 174.900 -0.063 0.000 1.248 273 G CA -0.010 45.049 45.100 -0.067 0.000 0.838 273 G HN 0.772 nan 8.290 nan 0.000 0.566 274 T N -1.897 112.625 114.554 -0.053 0.000 3.144 274 T HA 0.151 4.514 4.350 0.021 0.000 0.290 274 T C 0.773 175.429 174.700 -0.074 0.000 0.966 274 T CA 0.019 62.085 62.100 -0.056 0.000 0.907 274 T CB 0.491 69.345 68.868 -0.022 0.000 1.152 274 T HN 0.282 nan 8.240 nan 0.000 0.532 275 D N 2.122 122.480 120.400 -0.070 0.000 2.097 275 D HA 0.041 4.694 4.640 0.021 0.000 0.195 275 D C 1.906 178.117 176.300 -0.147 0.000 0.989 275 D CA 0.933 54.899 54.000 -0.055 0.000 0.827 275 D CB -0.098 40.700 40.800 -0.003 0.000 0.966 275 D HN 0.431 nan 8.370 nan 0.000 0.456 276 I N 0.580 121.015 120.570 -0.226 0.000 2.142 276 I HA -0.304 3.879 4.170 0.021 0.000 0.240 276 I C 2.323 178.111 176.117 -0.548 0.000 1.078 276 I CA 1.144 62.118 61.300 -0.543 0.000 1.343 276 I CB -0.202 37.567 38.000 -0.385 0.000 1.046 276 I HN -0.085 nan 8.210 nan 0.000 0.405 277 Q N 0.496 120.121 119.800 -0.292 0.000 2.135 277 Q HA -0.216 4.137 4.340 0.021 0.000 0.204 277 Q C 1.348 177.253 176.000 -0.157 0.000 0.981 277 Q CA 1.446 57.129 55.803 -0.200 0.000 0.856 277 Q CB -0.162 28.503 28.738 -0.122 0.000 0.902 277 Q HN 0.400 nan 8.270 nan 0.000 0.425 278 D N -0.745 119.576 120.400 -0.132 0.000 2.340 278 D HA 0.009 4.661 4.640 0.021 0.000 0.220 278 D C -0.259 176.034 176.300 -0.012 0.000 1.039 278 D CA 0.112 54.079 54.000 -0.055 0.000 0.866 278 D CB -0.070 40.716 40.800 -0.024 0.000 0.913 278 D HN 0.157 nan 8.370 nan 0.000 0.523 279 N N 0.867 119.526 118.700 -0.068 0.000 2.754 279 N HA -0.176 4.577 4.740 0.021 0.000 0.248 279 N C -0.903 174.816 175.510 0.348 0.000 1.093 279 N CA 0.436 53.593 53.050 0.180 0.000 0.699 279 N CB -0.579 38.033 38.487 0.207 0.000 1.016 279 N HN -0.008 nan 8.380 nan 0.000 0.552 280 K N 0.055 120.561 120.400 0.177 0.000 2.185 280 K HA 0.210 4.542 4.320 0.021 0.000 0.271 280 K C 0.362 176.838 176.600 -0.206 0.000 1.013 280 K CA -0.396 55.937 56.287 0.077 0.000 0.943 280 K CB 0.982 33.508 32.500 0.043 0.000 0.998 280 K HN 0.305 nan 8.250 nan 0.000 0.468 281 C N 3.418 122.550 119.300 -0.279 0.000 3.183 281 C HA 0.066 4.539 4.460 0.021 0.000 0.545 281 C C 1.029 175.961 174.990 -0.097 0.000 1.044 281 C CA -0.075 58.636 59.018 -0.512 0.000 1.117 281 C CB -2.132 25.582 27.740 -0.042 0.000 1.393 281 C HN 0.635 nan 8.230 nan 0.000 0.611 282 S N 1.875 117.489 115.700 -0.144 0.000 2.592 282 S HA 0.124 4.606 4.470 0.021 0.000 0.271 282 S C 0.752 175.294 174.600 -0.097 0.000 1.326 282 S CA -0.468 57.757 58.200 0.042 0.000 1.024 282 S CB 0.369 63.596 63.200 0.046 0.000 0.921 282 S HN 0.867 nan 8.310 nan 0.000 0.527 283 W N 4.231 125.305 121.300 -0.377 0.000 2.325 283 W HA -0.168 4.505 4.660 0.021 0.000 0.299 283 W C 1.525 177.773 176.519 -0.452 0.000 1.215 283 W CA 1.547 58.437 57.345 -0.759 0.000 1.244 283 W CB -0.373 28.701 29.460 -0.644 0.000 1.140 283 W HN 0.751 nan 8.180 nan 0.000 0.523 284 L N -0.845 120.294 121.223 -0.141 0.000 2.017 284 L HA -0.240 4.113 4.340 0.021 0.000 0.208 284 L C 2.434 178.910 176.870 -0.656 0.000 1.073 284 L CA 1.372 55.953 54.840 -0.433 0.000 0.745 284 L CB -1.479 40.389 42.059 -0.318 0.000 0.894 284 L HN -0.091 nan 8.230 nan 0.000 0.432 285 V N -0.592 119.092 119.914 -0.383 0.000 2.427 285 V HA -0.210 3.923 4.120 0.021 0.000 0.248 285 V C 2.375 178.278 176.094 -0.319 0.000 1.051 285 V CA 1.415 63.533 62.300 -0.303 0.000 1.048 285 V CB 0.296 31.887 31.823 -0.385 0.000 0.666 285 V HN 0.190 nan 8.190 nan 0.000 0.456 286 V N -0.090 119.586 119.914 -0.396 0.000 2.295 286 V HA -0.244 3.888 4.120 0.021 0.000 0.246 286 V C 2.607 178.451 176.094 -0.416 0.000 1.049 286 V CA 2.126 64.219 62.300 -0.345 0.000 1.024 286 V CB -0.673 30.903 31.823 -0.412 0.000 0.648 286 V HN 0.539 nan 8.190 nan 0.000 0.447 287 Q N -1.216 118.181 119.800 -0.670 0.000 2.119 287 Q HA -0.182 4.171 4.340 0.021 0.000 0.201 287 Q C 2.414 178.183 176.000 -0.384 0.000 0.972 287 Q CA 1.787 57.205 55.803 -0.642 0.000 0.847 287 Q CB -1.224 26.896 28.738 -1.029 0.000 0.903 287 Q HN 0.722 nan 8.270 nan 0.000 0.433 288 C N 0.715 119.795 119.300 -0.366 0.000 2.393 288 C HA -0.144 4.329 4.460 0.021 0.000 0.276 288 C C 2.766 177.715 174.990 -0.068 0.000 1.215 288 C CA 0.717 59.639 59.018 -0.160 0.000 1.743 288 C CB -1.124 26.590 27.740 -0.042 0.000 2.044 288 C HN 0.484 nan 8.230 nan 0.000 0.464 289 L N 0.190 121.370 121.223 -0.071 0.000 2.131 289 L HA -0.204 4.149 4.340 0.021 0.000 0.210 289 L C 2.839 179.708 176.870 -0.001 0.000 1.092 289 L CA 1.648 56.496 54.840 0.014 0.000 0.759 289 L CB -0.695 41.385 42.059 0.035 0.000 0.903 289 L HN 0.509 nan 8.230 nan 0.000 0.435 290 Q N -0.435 119.321 119.800 -0.073 0.000 2.224 290 Q HA -0.151 4.202 4.340 0.021 0.000 0.203 290 Q C 1.952 177.925 176.000 -0.046 0.000 0.970 290 Q CA 1.166 56.928 55.803 -0.068 0.000 0.865 290 Q CB 0.136 28.803 28.738 -0.119 0.000 0.922 290 Q HN 0.490 nan 8.270 nan 0.000 0.445 291 R N -0.793 119.680 120.500 -0.044 0.000 2.373 291 R HA 0.285 4.638 4.340 0.021 0.000 0.221 291 R C 0.136 176.443 176.300 0.011 0.000 0.893 291 R CA 0.039 56.126 56.100 -0.021 0.000 1.049 291 R CB 0.717 30.996 30.300 -0.034 0.000 1.119 291 R HN -0.038 nan 8.270 nan 0.000 0.535 292 A N 1.807 124.648 122.820 0.035 0.000 2.425 292 A HA 0.240 4.573 4.320 0.021 0.000 0.249 292 A C 0.630 178.255 177.584 0.068 0.000 1.084 292 A CA -0.213 51.866 52.037 0.069 0.000 0.781 292 A CB 0.213 19.280 19.000 0.112 0.000 1.019 292 A HN 0.291 nan 8.150 nan 0.000 0.490 293 T N 0.463 115.054 114.554 0.061 0.000 2.788 293 T HA 0.352 4.715 4.350 0.021 0.000 0.287 293 T C -1.814 172.926 174.700 0.068 0.000 1.007 293 T CA -1.005 61.122 62.100 0.045 0.000 1.005 293 T CB 0.258 69.148 68.868 0.036 0.000 1.012 293 T HN 0.342 nan 8.240 nan 0.000 0.530 294 P HA 0.018 nan 4.420 nan 0.000 0.216 294 P C 1.825 179.183 177.300 0.097 0.000 1.150 294 P CA 1.860 64.980 63.100 0.033 0.000 0.837 294 P CB -0.327 31.364 31.700 -0.015 0.000 0.786 295 E N 0.355 120.597 120.200 0.070 0.000 2.072 295 E HA -0.252 4.111 4.350 0.021 0.000 0.191 295 E C 1.993 178.643 176.600 0.083 0.000 0.985 295 E CA 1.432 57.873 56.400 0.068 0.000 0.801 295 E CB -1.604 28.122 29.700 0.043 0.000 0.750 295 E HN 0.426 nan 8.360 nan 0.000 0.452 296 Q N -1.639 118.213 119.800 0.087 0.000 2.119 296 Q HA -0.077 4.276 4.340 0.021 0.000 0.201 296 Q C 2.157 178.215 176.000 0.097 0.000 0.972 296 Q CA 1.377 57.229 55.803 0.081 0.000 0.847 296 Q CB -0.320 28.465 28.738 0.077 0.000 0.903 296 Q HN 0.758 nan 8.270 nan 0.000 0.433 297 Y N 1.615 121.922 120.300 0.011 0.000 2.114 297 Y HA -0.334 4.229 4.550 0.021 0.000 0.282 297 Y C 2.348 178.252 175.900 0.006 0.000 1.165 297 Y CA 1.689 59.792 58.100 0.005 0.000 1.148 297 Y CB 0.102 38.560 38.460 -0.004 0.000 0.972 297 Y HN 0.077 nan 8.280 nan 0.000 0.504 298 Q N 0.226 120.141 119.800 0.191 0.000 2.124 298 Q HA -0.163 4.190 4.340 0.021 0.000 0.202 298 Q C 2.438 178.442 176.000 0.006 0.000 0.977 298 Q CA 1.901 57.764 55.803 0.099 0.000 0.850 298 Q CB -0.410 28.394 28.738 0.109 0.000 0.901 298 Q HN 0.643 nan 8.270 nan 0.000 0.429 299 I N 0.242 120.817 120.570 0.009 0.000 2.179 299 I HA -0.293 3.890 4.170 0.021 0.000 0.242 299 I C 2.266 178.365 176.117 -0.031 0.000 1.088 299 I CA 0.627 61.923 61.300 -0.006 0.000 1.357 299 I CB -0.338 37.665 38.000 0.005 0.000 1.051 299 I HN 0.156 nan 8.210 nan 0.000 0.409 300 L N 1.247 122.432 121.223 -0.063 0.000 1.989 300 L HA -0.266 4.086 4.340 0.021 0.000 0.211 300 L C 2.507 179.327 176.870 -0.083 0.000 1.071 300 L CA 1.982 56.774 54.840 -0.081 0.000 0.749 300 L CB -0.747 41.218 42.059 -0.156 0.000 0.890 300 L HN 0.127 nan 8.230 nan 0.000 0.431 301 K N -0.674 119.609 120.400 -0.194 0.000 2.063 301 K HA -0.220 4.112 4.320 0.021 0.000 0.208 301 K C 1.961 178.541 176.600 -0.034 0.000 1.048 301 K CA 1.923 58.117 56.287 -0.155 0.000 0.928 301 K CB -0.121 32.263 32.500 -0.194 0.000 0.713 301 K HN 0.545 nan 8.250 nan 0.000 0.442 302 E N 0.730 120.917 120.200 -0.022 0.000 2.358 302 E HA -0.090 4.273 4.350 0.021 0.000 0.195 302 E C 1.316 177.920 176.600 0.006 0.000 1.010 302 E CA 1.155 57.554 56.400 -0.002 0.000 0.856 302 E CB -0.315 29.385 29.700 -0.001 0.000 0.795 302 E HN 0.443 nan 8.360 nan 0.000 0.504 303 N N -1.850 116.861 118.700 0.017 0.000 2.257 303 N HA 0.086 4.839 4.740 0.021 0.000 0.200 303 N C -0.441 175.089 175.510 0.034 0.000 1.163 303 N CA -0.224 52.831 53.050 0.009 0.000 0.891 303 N CB 0.511 38.989 38.487 -0.014 0.000 1.067 303 N HN 0.403 nan 8.380 nan 0.000 0.497 304 Y N 1.248 121.519 120.300 -0.050 0.000 2.326 304 Y HA 0.356 4.919 4.550 0.021 0.000 0.333 304 Y C 1.468 177.370 175.900 0.003 0.000 1.240 304 Y CA 1.001 59.089 58.100 -0.019 0.000 1.365 304 Y CB 0.823 39.298 38.460 0.026 0.000 1.289 304 Y HN 0.316 nan 8.280 nan 0.000 0.548 305 G N 3.133 111.727 108.800 -0.343 0.000 2.176 305 G HA2 -0.249 3.723 3.960 0.021 0.000 0.252 305 G HA3 -0.249 3.723 3.960 0.021 0.000 0.252 305 G C -0.395 174.448 174.900 -0.095 0.000 1.024 305 G CA 0.207 45.213 45.100 -0.156 0.000 0.755 305 G HN 0.615 nan 8.290 nan 0.000 0.507 306 Q N -1.440 118.285 119.800 -0.124 0.000 2.397 306 Q HA 0.527 4.880 4.340 0.021 0.000 0.275 306 Q C 0.854 176.801 176.000 -0.089 0.000 1.090 306 Q CA -0.813 54.944 55.803 -0.077 0.000 0.809 306 Q CB 1.842 30.549 28.738 -0.052 0.000 1.362 306 Q HN 0.040 nan 8.270 nan 0.000 0.431 307 K N 0.283 120.646 120.400 -0.062 0.000 2.366 307 K HA 0.008 4.340 4.320 0.021 0.000 0.198 307 K C -0.316 176.250 176.600 -0.057 0.000 1.044 307 K CA 0.541 56.793 56.287 -0.058 0.000 0.973 307 K CB -0.045 32.431 32.500 -0.039 0.000 0.767 307 K HN 0.527 nan 8.250 nan 0.000 0.475 308 E N 0.238 120.406 120.200 -0.054 0.000 2.415 308 E HA 0.197 4.560 4.350 0.021 0.000 0.260 308 E C 1.128 177.693 176.600 -0.060 0.000 1.016 308 E CA 0.386 56.757 56.400 -0.049 0.000 0.924 308 E CB 0.928 30.604 29.700 -0.041 0.000 0.961 308 E HN 0.251 nan 8.360 nan 0.000 0.459 309 A N 3.632 126.419 122.820 -0.054 0.000 1.917 309 A HA -0.287 4.045 4.320 0.021 0.000 0.219 309 A C 2.069 179.616 177.584 -0.062 0.000 1.182 309 A CA 1.957 53.958 52.037 -0.060 0.000 0.633 309 A CB -0.605 18.366 19.000 -0.049 0.000 0.819 309 A HN 0.610 nan 8.150 nan 0.000 0.448 310 E N 0.194 120.364 120.200 -0.050 0.000 2.110 310 E HA -0.200 4.163 4.350 0.021 0.000 0.193 310 E C 1.848 178.415 176.600 -0.055 0.000 0.988 310 E CA 1.425 57.798 56.400 -0.046 0.000 0.804 310 E CB -0.726 28.953 29.700 -0.034 0.000 0.745 310 E HN 0.816 nan 8.360 nan 0.000 0.458 311 K N 0.269 120.633 120.400 -0.059 0.000 2.062 311 K HA 0.033 4.366 4.320 0.021 0.000 0.205 311 K C 2.436 178.979 176.600 -0.095 0.000 1.051 311 K CA 1.212 57.460 56.287 -0.065 0.000 0.941 311 K CB -0.395 32.071 32.500 -0.058 0.000 0.719 311 K HN 0.202 nan 8.250 nan 0.000 0.440 312 V N 1.738 121.584 119.914 -0.113 0.000 2.332 312 V HA -0.284 3.848 4.120 0.021 0.000 0.248 312 V C 2.390 178.390 176.094 -0.157 0.000 1.055 312 V CA 2.118 64.327 62.300 -0.152 0.000 1.038 312 V CB -0.763 30.971 31.823 -0.149 0.000 0.651 312 V HN 0.359 nan 8.190 nan 0.000 0.450 313 A N 0.235 122.984 122.820 -0.118 0.000 1.933 313 A HA -0.219 4.114 4.320 0.021 0.000 0.218 313 A C 2.535 180.058 177.584 -0.102 0.000 1.175 313 A CA 2.448 54.423 52.037 -0.103 0.000 0.628 313 A CB -0.677 18.281 19.000 -0.070 0.000 0.814 313 A HN 0.534 nan 8.150 nan 0.000 0.444 314 R N -0.592 119.853 120.500 -0.091 0.000 2.115 314 R HA 0.064 4.417 4.340 0.021 0.000 0.230 314 R C 2.162 178.387 176.300 -0.125 0.000 1.111 314 R CA 1.665 57.717 56.100 -0.080 0.000 0.976 314 R CB -1.765 28.502 30.300 -0.055 0.000 0.870 314 R HN 0.410 nan 8.270 nan 0.000 0.445 315 V N 1.058 120.858 119.914 -0.190 0.000 2.307 315 V HA -0.252 3.881 4.120 0.021 0.000 0.245 315 V C 2.594 178.347 176.094 -0.567 0.000 1.045 315 V CA 2.226 64.311 62.300 -0.358 0.000 1.024 315 V CB -0.474 31.154 31.823 -0.324 0.000 0.651 315 V HN 0.641 nan 8.190 nan 0.000 0.449 316 K N 0.359 120.515 120.400 -0.406 0.000 2.063 316 K HA -0.217 4.116 4.320 0.021 0.000 0.208 316 K C 2.174 178.746 176.600 -0.047 0.000 1.048 316 K CA 1.685 57.808 56.287 -0.275 0.000 0.928 316 K CB -0.356 32.016 32.500 -0.214 0.000 0.713 316 K HN 0.431 nan 8.250 nan 0.000 0.442 317 A N 1.148 123.938 122.820 -0.050 0.000 1.902 317 A HA -0.155 4.178 4.320 0.021 0.000 0.217 317 A C 2.033 179.650 177.584 0.055 0.000 1.181 317 A CA 1.335 53.386 52.037 0.023 0.000 0.623 317 A CB -0.605 18.395 19.000 0.001 0.000 0.818 317 A HN 0.386 nan 8.150 nan 0.000 0.443 318 L N -1.245 119.984 121.223 0.009 0.000 2.017 318 L HA -0.162 4.191 4.340 0.021 0.000 0.208 318 L C 2.330 179.336 176.870 0.226 0.000 1.073 318 L CA 1.913 56.798 54.840 0.074 0.000 0.745 318 L CB -0.867 41.210 42.059 0.029 0.000 0.894 318 L HN 0.475 nan 8.230 nan 0.000 0.432 319 Y N 0.585 120.951 120.300 0.109 0.000 2.165 319 Y HA -0.234 4.329 4.550 0.021 0.000 0.286 319 Y C 2.628 178.634 175.900 0.176 0.000 1.155 319 Y CA 1.483 59.683 58.100 0.167 0.000 1.164 319 Y CB -1.042 37.592 38.460 0.290 0.000 0.978 319 Y HN 0.415 nan 8.280 nan 0.000 0.513 320 E N -0.097 120.320 120.200 0.363 0.000 2.072 320 E HA -0.223 4.140 4.350 0.021 0.000 0.191 320 E C 2.146 178.826 176.600 0.133 0.000 0.985 320 E CA 1.108 57.639 56.400 0.218 0.000 0.801 320 E CB -0.175 29.651 29.700 0.210 0.000 0.750 320 E HN 0.550 nan 8.360 nan 0.000 0.452 321 E N 0.949 121.224 120.200 0.126 0.000 2.118 321 E HA -0.185 4.178 4.350 0.021 0.000 0.195 321 E C 1.596 178.244 176.600 0.079 0.000 0.992 321 E CA 0.806 57.259 56.400 0.087 0.000 0.804 321 E CB 0.031 29.777 29.700 0.076 0.000 0.741 321 E HN 0.228 nan 8.360 nan 0.000 0.458 322 L N 0.359 121.642 121.223 0.100 0.000 2.612 322 L HA 0.138 4.491 4.340 0.021 0.000 0.230 322 L C 0.849 177.749 176.870 0.051 0.000 1.140 322 L CA 0.539 55.420 54.840 0.069 0.000 0.896 322 L CB -0.645 41.455 42.059 0.069 0.000 1.065 322 L HN 0.328 nan 8.230 nan 0.000 0.447 323 D N -0.063 120.373 120.400 0.060 0.000 2.800 323 D HA -0.197 4.456 4.640 0.021 0.000 0.232 323 D C 1.175 177.499 176.300 0.039 0.000 1.137 323 D CA 1.037 55.061 54.000 0.040 0.000 0.718 323 D CB -1.946 38.873 40.800 0.031 0.000 1.084 323 D HN 0.369 nan 8.370 nan 0.000 0.432 324 L N -1.888 119.364 121.223 0.048 0.000 2.093 324 L HA -0.008 4.345 4.340 0.021 0.000 0.208 324 L C -0.012 176.936 176.870 0.130 0.000 1.085 324 L CA 1.852 56.730 54.840 0.064 0.000 0.755 324 L CB -1.255 40.821 42.059 0.027 0.000 0.904 324 L HN 0.324 nan 8.230 nan 0.000 0.435 325 P HA -0.201 nan 4.420 nan 0.000 0.216 325 P C 1.537 178.889 177.300 0.087 0.000 1.153 325 P CA 1.883 64.998 63.100 0.026 0.000 0.858 325 P CB 0.022 31.602 31.700 -0.201 0.000 0.789 326 A N -0.760 122.092 122.820 0.053 0.000 1.902 326 A HA -0.149 4.184 4.320 0.021 0.000 0.217 326 A C 2.329 179.960 177.584 0.078 0.000 1.181 326 A CA 1.743 53.808 52.037 0.048 0.000 0.623 326 A CB -1.687 17.331 19.000 0.031 0.000 0.818 326 A HN 0.036 nan 8.150 nan 0.000 0.443 327 V N -1.111 118.879 119.914 0.126 0.000 2.343 327 V HA -0.241 3.891 4.120 0.021 0.000 0.247 327 V C 2.273 178.570 176.094 0.339 0.000 1.051 327 V CA 2.117 64.533 62.300 0.193 0.000 1.036 327 V CB -0.978 30.936 31.823 0.151 0.000 0.654 327 V HN 0.643 nan 8.190 nan 0.000 0.451 328 F N 0.339 120.428 119.950 0.232 0.000 2.102 328 F HA -0.189 4.350 4.527 0.021 0.000 0.298 328 F C 2.045 177.824 175.800 -0.034 0.000 1.105 328 F CA 1.644 59.676 58.000 0.054 0.000 1.239 328 F CB -0.434 38.344 39.000 -0.369 0.000 0.991 328 F HN 0.067 nan 8.300 nan 0.000 0.474 329 L N 0.568 121.670 121.223 -0.201 0.000 2.013 329 L HA -0.256 4.097 4.340 0.021 0.000 0.212 329 L C 2.555 179.292 176.870 -0.222 0.000 1.073 329 L CA 2.152 56.835 54.840 -0.262 0.000 0.753 329 L CB -1.083 40.923 42.059 -0.089 0.000 0.890 329 L HN 0.304 nan 8.230 nan 0.000 0.432 330 Q N -1.724 118.020 119.800 -0.093 0.000 2.084 330 Q HA -0.288 4.065 4.340 0.021 0.000 0.202 330 Q C 2.188 178.142 176.000 -0.077 0.000 0.978 330 Q CA 2.058 57.826 55.803 -0.059 0.000 0.844 330 Q CB -0.630 28.116 28.738 0.013 0.000 0.898 330 Q HN 0.628 nan 8.270 nan 0.000 0.426 331 Y N 0.700 120.921 120.300 -0.131 0.000 2.224 331 Y HA -0.176 4.387 4.550 0.021 0.000 0.289 331 Y C 2.065 177.854 175.900 -0.185 0.000 1.146 331 Y CA 2.170 60.211 58.100 -0.100 0.000 1.182 331 Y CB -0.205 38.256 38.460 0.001 0.000 0.983 331 Y HN 0.337 nan 8.280 nan 0.000 0.524 332 E N 0.205 120.118 120.200 -0.478 0.000 2.077 332 E HA -0.245 4.118 4.350 0.021 0.000 0.193 332 E C 2.310 178.684 176.600 -0.377 0.000 0.989 332 E CA 1.731 57.870 56.400 -0.436 0.000 0.800 332 E CB -0.159 29.278 29.700 -0.438 0.000 0.746 332 E HN 0.689 nan 8.360 nan 0.000 0.452 333 E N 1.270 121.288 120.200 -0.303 0.000 2.051 333 E HA -0.246 4.117 4.350 0.021 0.000 0.192 333 E C 1.744 178.217 176.600 -0.213 0.000 0.991 333 E CA 1.706 57.971 56.400 -0.224 0.000 0.799 333 E CB -0.879 28.722 29.700 -0.166 0.000 0.748 333 E HN 0.347 nan 8.360 nan 0.000 0.449 334 D N -0.154 120.102 120.400 -0.241 0.000 2.144 334 D HA -0.106 4.546 4.640 0.021 0.000 0.200 334 D C 2.206 178.345 176.300 -0.268 0.000 0.978 334 D CA 1.673 55.545 54.000 -0.213 0.000 0.833 334 D CB -0.380 40.321 40.800 -0.166 0.000 0.961 334 D HN 0.413 nan 8.370 nan 0.000 0.470 335 S N -0.578 114.852 115.700 -0.452 0.000 2.368 335 S HA -0.211 4.271 4.470 0.021 0.000 0.224 335 S C 2.056 176.441 174.600 -0.359 0.000 1.029 335 S CA 0.697 58.660 58.200 -0.395 0.000 0.988 335 S CB -0.444 62.412 63.200 -0.574 0.000 0.838 335 S HN 0.284 nan 8.310 nan 0.000 0.462 336 Y N 2.174 122.050 120.300 -0.707 0.000 2.128 336 Y HA -0.121 4.441 4.550 0.021 0.000 0.284 336 Y C 2.622 178.184 175.900 -0.564 0.000 1.154 336 Y CA 2.066 59.541 58.100 -1.042 0.000 1.149 336 Y CB -0.833 37.006 38.460 -1.034 0.000 0.976 336 Y HN 0.297 nan 8.280 nan 0.000 0.505 337 S N -1.081 114.410 115.700 -0.348 0.000 2.382 337 S HA -0.229 4.253 4.470 0.021 0.000 0.228 337 S C 1.752 176.203 174.600 -0.247 0.000 1.027 337 S CA 1.375 59.399 58.200 -0.293 0.000 0.991 337 S CB -0.612 62.503 63.200 -0.143 0.000 0.823 337 S HN 0.681 nan 8.310 nan 0.000 0.469 338 H N 2.198 121.096 119.070 -0.286 0.000 2.321 338 H HA -0.039 4.530 4.556 0.021 0.000 0.300 338 H C 1.990 177.172 175.328 -0.243 0.000 1.087 338 H CA 1.934 57.851 56.048 -0.218 0.000 1.319 338 H CB -0.523 29.142 29.762 -0.163 0.000 1.379 338 H HN 0.528 nan 8.280 nan 0.000 0.501 339 I N -2.096 118.250 120.570 -0.372 0.000 2.361 339 I HA -0.195 3.988 4.170 0.021 0.000 0.251 339 I C 1.732 177.589 176.117 -0.434 0.000 1.133 339 I CA 1.350 62.404 61.300 -0.410 0.000 1.413 339 I CB -0.273 37.552 38.000 -0.291 0.000 1.073 339 I HN 0.134 nan 8.210 nan 0.000 0.424 340 M N 1.757 121.044 119.600 -0.521 0.000 2.175 340 M HA -0.065 4.428 4.480 0.021 0.000 0.264 340 M C 2.663 178.769 176.300 -0.323 0.000 1.063 340 M CA 1.907 56.934 55.300 -0.455 0.000 1.119 340 M CB -1.463 30.794 32.600 -0.572 0.000 1.377 340 M HN 0.535 nan 8.290 nan 0.000 0.415 341 A N 0.449 123.086 122.820 -0.305 0.000 1.902 341 A HA -0.123 4.210 4.320 0.021 0.000 0.217 341 A C 2.307 179.738 177.584 -0.255 0.000 1.181 341 A CA 1.280 53.173 52.037 -0.239 0.000 0.623 341 A CB -0.902 17.988 19.000 -0.184 0.000 0.818 341 A HN 0.471 nan 8.150 nan 0.000 0.443 342 L N -0.742 120.290 121.223 -0.318 0.000 2.093 342 L HA -0.166 4.187 4.340 0.021 0.000 0.208 342 L C 2.455 179.207 176.870 -0.197 0.000 1.085 342 L CA 1.121 55.828 54.840 -0.221 0.000 0.755 342 L CB -0.521 41.367 42.059 -0.284 0.000 0.904 342 L HN 0.375 nan 8.230 nan 0.000 0.435 343 I N -0.263 120.141 120.570 -0.277 0.000 2.179 343 I HA -0.286 3.897 4.170 0.021 0.000 0.242 343 I C 2.502 178.497 176.117 -0.203 0.000 1.088 343 I CA 1.351 62.480 61.300 -0.285 0.000 1.357 343 I CB -0.312 37.553 38.000 -0.225 0.000 1.051 343 I HN 0.273 nan 8.210 nan 0.000 0.409 344 E N 0.205 120.291 120.200 -0.190 0.000 2.118 344 E HA -0.324 4.039 4.350 0.021 0.000 0.195 344 E C 2.133 178.617 176.600 -0.193 0.000 0.992 344 E CA 1.453 57.755 56.400 -0.163 0.000 0.804 344 E CB -0.153 29.454 29.700 -0.156 0.000 0.741 344 E HN 0.563 nan 8.360 nan 0.000 0.458 345 Q N -0.485 119.157 119.800 -0.264 0.000 2.096 345 Q HA -0.117 4.236 4.340 0.021 0.000 0.197 345 Q C 1.081 176.810 176.000 -0.452 0.000 0.964 345 Q CA 1.193 56.740 55.803 -0.426 0.000 0.838 345 Q CB 0.184 28.535 28.738 -0.644 0.000 0.906 345 Q HN 0.357 nan 8.270 nan 0.000 0.444 346 Y N -1.533 118.648 120.300 -0.198 0.000 2.445 346 Y HA 0.369 4.932 4.550 0.021 0.000 0.247 346 Y C 1.847 177.619 175.900 -0.212 0.000 1.129 346 Y CA 0.009 57.989 58.100 -0.200 0.000 1.251 346 Y CB 0.565 38.878 38.460 -0.246 0.000 1.176 346 Y HN 0.225 nan 8.280 nan 0.000 0.522 347 A N 1.245 124.004 122.820 -0.102 0.000 1.877 347 A HA 0.061 4.394 4.320 0.021 0.000 0.216 347 A C 1.628 179.269 177.584 0.095 0.000 1.186 347 A CA 0.865 52.891 52.037 -0.018 0.000 0.620 347 A CB -1.046 17.981 19.000 0.045 0.000 0.822 347 A HN 0.249 nan 8.150 nan 0.000 0.443 348 A N 0.513 123.352 122.820 0.032 0.000 2.565 348 A HA 0.370 4.703 4.320 0.021 0.000 0.237 348 A C -0.827 176.781 177.584 0.040 0.000 1.053 348 A CA -0.080 51.973 52.037 0.027 0.000 0.755 348 A CB -0.108 18.888 19.000 -0.007 0.000 0.980 348 A HN 0.387 nan 8.150 nan 0.000 0.506 349 P HA 0.157 nan 4.420 nan 0.000 0.257 349 P C -0.102 177.213 177.300 0.024 0.000 1.281 349 P CA 0.105 63.217 63.100 0.021 0.000 0.826 349 P CB -0.027 31.679 31.700 0.011 0.000 1.237 350 L N 1.357 122.613 121.223 0.055 0.000 2.452 350 L HA 0.263 4.616 4.340 0.021 0.000 0.267 350 L C -1.945 174.957 176.870 0.052 0.000 1.188 350 L CA -2.173 52.693 54.840 0.044 0.000 0.821 350 L CB -0.546 41.560 42.059 0.080 0.000 1.102 350 L HN -0.193 nan 8.230 nan 0.000 0.470 351 P HA 0.108 nan 4.420 nan 0.000 0.267 351 P C -2.138 175.192 177.300 0.051 0.000 1.209 351 P CA -1.207 61.895 63.100 0.002 0.000 0.763 351 P CB 0.214 31.889 31.700 -0.042 0.000 0.816 352 P HA -0.231 nan 4.420 nan 0.000 0.217 352 P C 1.309 178.679 177.300 0.115 0.000 1.148 352 P CA 1.708 64.899 63.100 0.152 0.000 0.828 352 P CB -0.272 31.470 31.700 0.071 0.000 0.783 353 A N -0.590 122.252 122.820 0.037 0.000 1.978 353 A HA -0.193 4.140 4.320 0.021 0.000 0.220 353 A C 2.298 179.872 177.584 -0.016 0.000 1.170 353 A CA 1.755 53.803 52.037 0.018 0.000 0.636 353 A CB -1.739 17.260 19.000 -0.001 0.000 0.810 353 A HN 0.058 nan 8.150 nan 0.000 0.448 354 V N -1.275 118.568 119.914 -0.118 0.000 2.282 354 V HA -0.317 3.816 4.120 0.021 0.000 0.249 354 V C 2.298 178.203 176.094 -0.314 0.000 1.057 354 V CA 2.451 64.573 62.300 -0.296 0.000 1.032 354 V CB -0.964 30.527 31.823 -0.553 0.000 0.645 354 V HN 0.639 nan 8.190 nan 0.000 0.447 355 F N -0.932 119.027 119.950 0.016 0.000 2.270 355 F HA 0.059 4.598 4.527 0.021 0.000 0.295 355 F C 2.124 177.941 175.800 0.027 0.000 1.087 355 F CA 0.818 58.830 58.000 0.019 0.000 1.365 355 F CB -0.426 38.563 39.000 -0.019 0.000 1.056 355 F HN 0.014 nan 8.300 nan 0.000 0.506 356 L N -0.098 121.234 121.223 0.180 0.000 2.046 356 L HA -0.143 4.210 4.340 0.021 0.000 0.208 356 L C 2.766 179.706 176.870 0.117 0.000 1.077 356 L CA 1.422 56.329 54.840 0.112 0.000 0.747 356 L CB -1.377 40.726 42.059 0.072 0.000 0.896 356 L HN 0.272 nan 8.230 nan 0.000 0.432 357 G N 0.116 108.991 108.800 0.126 0.000 2.418 357 G HA2 -0.277 3.695 3.960 0.021 0.000 0.217 357 G HA3 -0.277 3.695 3.960 0.021 0.000 0.217 357 G C 1.559 176.526 174.900 0.113 0.000 1.158 357 G CA 0.667 45.868 45.100 0.169 0.000 0.771 357 G HN 0.195 nan 8.290 nan 0.000 0.545 358 L N 1.415 122.727 121.223 0.149 0.000 2.046 358 L HA 0.168 4.521 4.340 0.021 0.000 0.208 358 L C 3.068 180.020 176.870 0.137 0.000 1.077 358 L CA 2.011 56.916 54.840 0.107 0.000 0.747 358 L CB -0.821 41.362 42.059 0.208 0.000 0.896 358 L HN 0.246 nan 8.230 nan 0.000 0.432 359 A N -0.406 122.527 122.820 0.189 0.000 1.877 359 A HA -0.265 4.067 4.320 0.021 0.000 0.216 359 A C 2.549 180.324 177.584 0.318 0.000 1.186 359 A CA 1.831 54.040 52.037 0.287 0.000 0.620 359 A CB -0.690 18.416 19.000 0.176 0.000 0.822 359 A HN 0.500 nan 8.150 nan 0.000 0.443 360 R N -0.704 119.906 120.500 0.184 0.000 2.105 360 R HA -0.190 4.163 4.340 0.021 0.000 0.239 360 R C 2.023 178.363 176.300 0.066 0.000 1.135 360 R CA 1.937 58.111 56.100 0.123 0.000 0.967 360 R CB -0.157 30.186 30.300 0.072 0.000 0.861 360 R HN 0.333 nan 8.270 nan 0.000 0.442 361 K N 0.825 121.215 120.400 -0.016 0.000 2.103 361 K HA -0.053 4.280 4.320 0.021 0.000 0.204 361 K C 1.919 178.541 176.600 0.038 0.000 1.052 361 K CA 1.455 57.678 56.287 -0.107 0.000 0.945 361 K CB -0.107 32.148 32.500 -0.408 0.000 0.722 361 K HN 0.484 nan 8.250 nan 0.000 0.443 362 I N -2.721 117.933 120.570 0.140 0.000 3.228 362 I HA 0.096 4.279 4.170 0.021 0.000 0.279 362 I C 0.192 176.385 176.117 0.127 0.000 1.221 362 I CA -0.087 61.347 61.300 0.224 0.000 1.458 362 I CB 0.021 38.221 38.000 0.333 0.000 1.105 362 I HN -0.167 nan 8.210 nan 0.000 0.445 363 Y N 0.000 120.382 120.300 0.137 0.000 2.660 363 Y HA 0.000 4.562 4.550 0.021 0.000 0.201 363 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 363 Y CB 0.000 38.353 38.460 -0.178 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758