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 2f89_1_F DATA FIRST_RESID 8 DATA SEQUENCE DVYAQEKQDF VQHFSQIVRV LTEDEMGHPE IGDAIARLKE VLEYNAIGGK DATA SEQUENCE YNRGLTVVVA FRELVEPRKQ DADSLQRAWT VGWCVELLQA FFLVADDIMD DATA SEQUENCE SSLTRRGQIC WYQKPGVGLD AINDANLLEA CIYRLLKLYC REQPYYLNLI DATA SEQUENCE ELFLQSSYQT EIGQTLDLLT APQGNVDLVR FTEKRYKSIV KYKTAFYSFY DATA SEQUENCE LPIAAAMYMA GIDGEKEHAN AKKILLEMGE FFQIQDDYLD LFGDPSVTGK DATA SEQUENCE IGTDIQDNKC SWLVVQCLQR ATPEQYQILK ENYGQKEAEK VARVKALYEE DATA SEQUENCE LDLPAVFLQY EEDSYSHIMA LIEQYAAPLP PAVFLGLARK IYKRRK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.370 176.300 0.116 0.000 2.045 8 D CA 0.000 54.063 54.000 0.106 0.000 0.868 8 D CB 0.000 40.849 40.800 0.082 0.000 0.688 9 V N 1.010 121.014 119.914 0.150 0.000 2.453 9 V HA -0.092 4.029 4.120 0.001 0.000 0.247 9 V C 1.803 177.939 176.094 0.069 0.000 1.048 9 V CA 1.463 63.822 62.300 0.099 0.000 1.049 9 V CB -0.621 31.253 31.823 0.085 0.000 0.672 9 V HN 0.313 nan 8.190 nan 0.000 0.457 10 Y N 0.774 121.077 120.300 0.006 0.000 2.352 10 Y HA -0.058 4.492 4.550 0.001 0.000 0.292 10 Y C 2.462 178.367 175.900 0.008 0.000 1.136 10 Y CA 0.962 59.058 58.100 -0.008 0.000 1.227 10 Y CB -0.732 37.723 38.460 -0.007 0.000 0.991 10 Y HN 0.197 nan 8.280 nan 0.000 0.545 11 A N 0.340 123.260 122.820 0.167 0.000 1.897 11 A HA -0.214 4.106 4.320 0.001 0.000 0.215 11 A C 2.206 179.834 177.584 0.074 0.000 1.181 11 A CA 1.526 53.630 52.037 0.111 0.000 0.620 11 A CB -0.719 18.338 19.000 0.095 0.000 0.821 11 A HN 0.595 nan 8.150 nan 0.000 0.443 12 Q N -0.886 118.951 119.800 0.062 0.000 2.167 12 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 12 Q C 1.164 177.190 176.000 0.043 0.000 0.970 12 Q CA 1.408 57.240 55.803 0.049 0.000 0.855 12 Q CB -0.269 28.496 28.738 0.046 0.000 0.911 12 Q HN 0.548 nan 8.270 nan 0.000 0.438 13 E N 1.378 121.594 120.200 0.026 0.000 2.299 13 E HA -0.057 4.294 4.350 0.001 0.000 0.193 13 E C 1.524 178.134 176.600 0.015 0.000 0.998 13 E CA 0.467 56.880 56.400 0.021 0.000 0.851 13 E CB 0.033 29.705 29.700 -0.047 0.000 0.795 13 E HN 0.455 nan 8.360 nan 0.000 0.492 14 K N 1.088 121.503 120.400 0.026 0.000 1.987 14 K HA -0.226 4.095 4.320 0.001 0.000 0.216 14 K C 2.096 178.717 176.600 0.035 0.000 1.051 14 K CA 1.490 57.807 56.287 0.050 0.000 0.942 14 K CB 0.132 32.683 32.500 0.085 0.000 0.722 14 K HN -0.109 nan 8.250 nan 0.000 0.444 15 Q N 1.201 121.010 119.800 0.015 0.000 2.062 15 Q HA -0.223 4.118 4.340 0.001 0.000 0.209 15 Q C 1.762 177.712 176.000 -0.083 0.000 0.996 15 Q CA 2.050 57.842 55.803 -0.018 0.000 0.859 15 Q CB -0.627 28.109 28.738 -0.003 0.000 0.920 15 Q HN 0.571 nan 8.270 nan 0.000 0.415 16 D N -0.853 119.474 120.400 -0.122 0.000 2.219 16 D HA -0.120 4.520 4.640 0.001 0.000 0.205 16 D C 1.719 177.647 176.300 -0.621 0.000 0.970 16 D CA 0.489 54.285 54.000 -0.340 0.000 0.851 16 D CB -0.190 40.457 40.800 -0.255 0.000 0.943 16 D HN 0.166 nan 8.370 nan 0.000 0.488 17 F N 2.054 121.704 119.950 -0.500 0.000 2.094 17 F HA -0.144 4.384 4.527 0.001 0.000 0.291 17 F C 2.298 178.077 175.800 -0.036 0.000 1.109 17 F CA 0.806 58.559 58.000 -0.413 0.000 1.221 17 F CB -0.555 38.259 39.000 -0.312 0.000 1.014 17 F HN -0.292 nan 8.300 nan 0.000 0.473 18 V N 0.629 120.473 119.914 -0.116 0.000 2.324 18 V HA -0.362 3.758 4.120 0.001 0.000 0.250 18 V C 2.357 178.402 176.094 -0.082 0.000 1.060 18 V CA 2.370 64.600 62.300 -0.117 0.000 1.042 18 V CB -0.925 30.802 31.823 -0.160 0.000 0.650 18 V HN 0.431 nan 8.190 nan 0.000 0.450 19 Q N -0.961 118.768 119.800 -0.118 0.000 2.170 19 Q HA -0.240 4.100 4.340 0.001 0.000 0.203 19 Q C 2.184 178.109 176.000 -0.124 0.000 0.976 19 Q CA 1.612 57.350 55.803 -0.108 0.000 0.858 19 Q CB -0.238 28.434 28.738 -0.109 0.000 0.907 19 Q HN 0.800 nan 8.270 nan 0.000 0.433 20 H N -0.633 118.259 119.070 -0.298 0.000 2.543 20 H HA -0.143 4.414 4.556 0.001 0.000 0.286 20 H C 1.287 176.400 175.328 -0.357 0.000 1.037 20 H CA 0.884 56.769 56.048 -0.273 0.000 1.250 20 H CB -0.120 29.482 29.762 -0.268 0.000 1.373 20 H HN 0.264 nan 8.280 nan 0.000 0.580 21 F N 0.015 119.581 119.950 -0.640 0.000 2.234 21 F HA -0.119 4.408 4.527 0.001 0.000 0.299 21 F C 2.333 177.741 175.800 -0.652 0.000 1.087 21 F CA 1.174 58.572 58.000 -1.004 0.000 1.340 21 F CB -0.338 38.031 39.000 -1.053 0.000 1.031 21 F HN 0.072 nan 8.300 nan 0.000 0.500 22 S N -0.023 115.419 115.700 -0.429 0.000 2.374 22 S HA -0.324 4.146 4.470 0.001 0.000 0.227 22 S C 2.004 176.341 174.600 -0.438 0.000 1.037 22 S CA 1.696 59.671 58.200 -0.375 0.000 1.024 22 S CB -0.528 62.556 63.200 -0.193 0.000 0.861 22 S HN 0.636 nan 8.310 nan 0.000 0.456 23 Q N 0.283 119.811 119.800 -0.454 0.000 2.083 23 Q HA -0.091 4.250 4.340 0.001 0.000 0.198 23 Q C 1.965 177.689 176.000 -0.460 0.000 0.969 23 Q CA 0.985 56.561 55.803 -0.378 0.000 0.838 23 Q CB -0.113 28.431 28.738 -0.323 0.000 0.900 23 Q HN 0.348 nan 8.270 nan 0.000 0.436 24 I N 0.696 120.826 120.570 -0.734 0.000 2.091 24 I HA -0.277 3.894 4.170 0.001 0.000 0.239 24 I C 2.423 178.191 176.117 -0.582 0.000 1.061 24 I CA 1.132 62.022 61.300 -0.683 0.000 1.317 24 I CB -1.378 36.050 38.000 -0.954 0.000 1.031 24 I HN 0.146 nan 8.210 nan 0.000 0.401 25 V N 0.620 120.060 119.914 -0.790 0.000 2.490 25 V HA -0.243 3.877 4.120 0.001 0.000 0.250 25 V C 2.728 178.618 176.094 -0.339 0.000 1.061 25 V CA 1.779 63.732 62.300 -0.579 0.000 1.064 25 V CB -0.805 30.624 31.823 -0.656 0.000 0.670 25 V HN 0.384 nan 8.190 nan 0.000 0.461 26 R N 0.115 120.427 120.500 -0.312 0.000 2.070 26 R HA -0.136 4.204 4.340 0.001 0.000 0.232 26 R C 2.208 178.422 176.300 -0.145 0.000 1.138 26 R CA 1.917 57.900 56.100 -0.194 0.000 0.936 26 R CB -0.417 29.782 30.300 -0.169 0.000 0.839 26 R HN 0.362 nan 8.270 nan 0.000 0.429 27 V N 1.240 121.075 119.914 -0.132 0.000 2.490 27 V HA -0.219 3.901 4.120 0.001 0.000 0.250 27 V C 2.279 178.335 176.094 -0.064 0.000 1.061 27 V CA 1.523 63.784 62.300 -0.064 0.000 1.064 27 V CB -0.389 31.455 31.823 0.035 0.000 0.670 27 V HN 0.363 nan 8.190 nan 0.000 0.461 28 L N 0.508 121.666 121.223 -0.108 0.000 2.179 28 L HA -0.054 4.287 4.340 0.001 0.000 0.208 28 L C 2.255 179.080 176.870 -0.076 0.000 1.096 28 L CA 1.756 56.541 54.840 -0.091 0.000 0.779 28 L CB -0.452 41.526 42.059 -0.135 0.000 0.922 28 L HN 0.568 nan 8.230 nan 0.000 0.443 29 T N -4.094 110.403 114.554 -0.095 0.000 3.223 29 T HA 0.090 4.440 4.350 0.001 0.000 0.259 29 T C 0.906 175.571 174.700 -0.057 0.000 1.015 29 T CA 0.093 62.151 62.100 -0.070 0.000 0.908 29 T CB 0.104 68.922 68.868 -0.083 0.000 1.054 29 T HN 0.566 nan 8.240 nan 0.000 0.567 30 E N 1.019 121.185 120.200 -0.057 0.000 2.475 30 E HA 0.001 4.351 4.350 0.001 0.000 0.205 30 E C 1.355 177.924 176.600 -0.052 0.000 0.822 30 E CA 0.277 56.644 56.400 -0.055 0.000 1.240 30 E CB -0.378 29.284 29.700 -0.064 0.000 1.222 30 E HN 0.364 nan 8.360 nan 0.000 0.581 31 D N 1.338 121.712 120.400 -0.043 0.000 2.309 31 D HA -0.186 4.455 4.640 0.001 0.000 0.212 31 D C 1.294 177.587 176.300 -0.011 0.000 0.968 31 D CA 0.837 54.816 54.000 -0.035 0.000 0.882 31 D CB -0.008 40.779 40.800 -0.021 0.000 0.918 31 D HN 0.186 nan 8.370 nan 0.000 0.503 32 E N -0.822 119.389 120.200 0.018 0.000 2.526 32 E HA 0.146 4.496 4.350 0.001 0.000 0.208 32 E C 1.548 178.194 176.600 0.077 0.000 0.997 32 E CA -0.172 56.296 56.400 0.115 0.000 0.961 32 E CB 0.390 30.157 29.700 0.112 0.000 1.030 32 E HN 0.281 nan 8.360 nan 0.000 0.483 33 M N -0.181 119.412 119.600 -0.013 0.000 2.561 33 M HA 0.090 4.570 4.480 0.001 0.000 0.238 33 M C 1.568 177.821 176.300 -0.078 0.000 1.131 33 M CA 0.298 55.584 55.300 -0.024 0.000 1.046 33 M CB -0.190 32.392 32.600 -0.030 0.000 1.532 33 M HN -0.016 nan 8.290 nan 0.000 0.497 34 G N -0.619 108.073 108.800 -0.179 0.000 2.776 34 G HA2 -0.087 3.873 3.960 0.001 0.000 0.209 34 G HA3 -0.087 3.873 3.960 0.001 0.000 0.209 34 G C 0.377 175.062 174.900 -0.359 0.000 1.145 34 G CA 0.185 45.124 45.100 -0.270 0.000 0.791 34 G HN 0.475 nan 8.290 nan 0.000 0.530 35 H N 0.115 119.175 119.070 -0.016 0.000 2.632 35 H HA 0.215 4.771 4.556 0.001 0.000 0.258 35 H C -1.897 173.424 175.328 -0.011 0.000 1.278 35 H CA -1.873 54.167 56.048 -0.013 0.000 1.352 35 H CB 1.687 31.442 29.762 -0.012 0.000 1.418 35 H HN 0.083 nan 8.280 nan 0.000 0.513 36 P HA -0.157 nan 4.420 nan 0.000 0.223 36 P C 1.303 178.628 177.300 0.042 0.000 1.144 36 P CA 1.049 64.172 63.100 0.038 0.000 0.783 36 P CB 0.392 32.102 31.700 0.018 0.000 0.771 37 E N 0.664 120.897 120.200 0.055 0.000 2.110 37 E HA -0.147 4.204 4.350 0.001 0.000 0.193 37 E C 1.687 178.304 176.600 0.028 0.000 0.988 37 E CA 1.004 57.425 56.400 0.035 0.000 0.804 37 E CB -1.030 28.688 29.700 0.029 0.000 0.745 37 E HN 0.368 nan 8.360 nan 0.000 0.458 38 I N -1.384 119.208 120.570 0.038 0.000 3.806 38 I HA 0.367 4.538 4.170 0.001 0.000 0.321 38 I C 1.667 177.801 176.117 0.028 0.000 1.315 38 I CA 0.058 61.373 61.300 0.026 0.000 1.148 38 I CB 0.147 38.158 38.000 0.019 0.000 1.028 38 I HN 0.008 nan 8.210 nan 0.000 0.415 39 G N 1.367 110.184 108.800 0.028 0.000 2.432 39 G HA2 -0.204 3.757 3.960 0.001 0.000 0.219 39 G HA3 -0.204 3.757 3.960 0.001 0.000 0.219 39 G C 1.074 175.984 174.900 0.017 0.000 1.135 39 G CA 0.831 45.943 45.100 0.020 0.000 0.767 39 G HN 0.369 nan 8.290 nan 0.000 0.550 40 D N 0.935 121.346 120.400 0.018 0.000 2.144 40 D HA 0.014 4.654 4.640 0.001 0.000 0.200 40 D C 2.782 179.097 176.300 0.026 0.000 0.978 40 D CA 1.116 55.129 54.000 0.021 0.000 0.833 40 D CB -0.363 40.449 40.800 0.019 0.000 0.961 40 D HN 0.299 nan 8.370 nan 0.000 0.470 41 A N 0.895 123.729 122.820 0.024 0.000 1.898 41 A HA -0.121 4.199 4.320 0.001 0.000 0.216 41 A C 2.113 179.712 177.584 0.024 0.000 1.181 41 A CA 0.744 52.797 52.037 0.027 0.000 0.620 41 A CB -0.465 18.548 19.000 0.021 0.000 0.819 41 A HN 0.133 nan 8.150 nan 0.000 0.442 42 I N -0.156 120.425 120.570 0.017 0.000 2.614 42 I HA -0.188 3.982 4.170 0.001 0.000 0.258 42 I C 2.709 178.828 176.117 0.004 0.000 1.189 42 I CA 1.325 62.629 61.300 0.007 0.000 1.462 42 I CB -1.315 36.687 38.000 0.004 0.000 1.092 42 I HN 0.382 nan 8.210 nan 0.000 0.442 43 A N 0.772 123.600 122.820 0.014 0.000 1.930 43 A HA -0.169 4.151 4.320 0.001 0.000 0.215 43 A C 2.408 180.013 177.584 0.035 0.000 1.176 43 A CA 1.102 53.150 52.037 0.017 0.000 0.632 43 A CB -0.391 18.621 19.000 0.021 0.000 0.819 43 A HN 0.281 nan 8.150 nan 0.000 0.445 44 R N 0.174 120.703 120.500 0.048 0.000 2.096 44 R HA 0.004 4.344 4.340 0.001 0.000 0.235 44 R C 1.884 178.221 176.300 0.062 0.000 1.127 44 R CA 1.469 57.617 56.100 0.079 0.000 0.968 44 R CB -0.828 29.525 30.300 0.089 0.000 0.861 44 R HN 0.480 nan 8.270 nan 0.000 0.440 45 L N 0.650 121.892 121.223 0.031 0.000 1.971 45 L HA -0.255 4.086 4.340 0.001 0.000 0.215 45 L C 2.461 179.321 176.870 -0.017 0.000 1.072 45 L CA 2.097 56.938 54.840 0.003 0.000 0.758 45 L CB -0.509 41.543 42.059 -0.012 0.000 0.889 45 L HN 0.354 nan 8.230 nan 0.000 0.433 46 K N 0.025 120.413 120.400 -0.020 0.000 2.074 46 K HA -0.297 4.024 4.320 0.001 0.000 0.209 46 K C 1.925 178.525 176.600 0.002 0.000 1.048 46 K CA 2.102 58.371 56.287 -0.030 0.000 0.926 46 K CB -0.127 32.354 32.500 -0.031 0.000 0.713 46 K HN 0.433 nan 8.250 nan 0.000 0.444 47 E N 0.013 120.227 120.200 0.023 0.000 2.051 47 E HA -0.148 4.202 4.350 0.001 0.000 0.192 47 E C 1.974 178.527 176.600 -0.078 0.000 0.991 47 E CA 1.222 57.648 56.400 0.044 0.000 0.799 47 E CB 0.125 29.899 29.700 0.123 0.000 0.748 47 E HN 0.100 nan 8.360 nan 0.000 0.449 48 V N 1.292 121.115 119.914 -0.151 0.000 2.332 48 V HA -0.278 3.842 4.120 0.001 0.000 0.248 48 V C 2.459 178.396 176.094 -0.261 0.000 1.055 48 V CA 1.550 63.602 62.300 -0.414 0.000 1.038 48 V CB -0.419 31.275 31.823 -0.216 0.000 0.651 48 V HN 0.332 nan 8.190 nan 0.000 0.450 49 L N -0.452 120.727 121.223 -0.073 0.000 2.083 49 L HA -0.166 4.174 4.340 0.001 0.000 0.209 49 L C 2.491 179.447 176.870 0.143 0.000 1.083 49 L CA 1.624 56.502 54.840 0.063 0.000 0.752 49 L CB -0.449 41.661 42.059 0.085 0.000 0.899 49 L HN 0.395 nan 8.230 nan 0.000 0.433 50 E N -1.696 118.568 120.200 0.106 0.000 2.371 50 E HA -0.161 4.189 4.350 0.001 0.000 0.194 50 E C 1.588 178.200 176.600 0.021 0.000 1.012 50 E CA 0.509 56.972 56.400 0.106 0.000 0.860 50 E CB 0.169 29.945 29.700 0.127 0.000 0.811 50 E HN 0.462 nan 8.360 nan 0.000 0.502 51 Y N 1.089 121.297 120.300 -0.153 0.000 2.397 51 Y HA 0.073 4.624 4.550 0.001 0.000 0.292 51 Y C 1.628 177.438 175.900 -0.150 0.000 1.115 51 Y CA 0.948 58.948 58.100 -0.167 0.000 1.208 51 Y CB 0.530 38.786 38.460 -0.341 0.000 1.046 51 Y HN -0.061 nan 8.280 nan 0.000 0.552 52 N N -0.961 117.734 118.700 -0.008 0.000 2.273 52 N HA 0.171 4.912 4.740 0.001 0.000 0.192 52 N C 0.985 176.524 175.510 0.047 0.000 1.132 52 N CA 0.825 53.887 53.050 0.020 0.000 0.887 52 N CB 0.554 39.013 38.487 -0.046 0.000 1.048 52 N HN 0.249 nan 8.380 nan 0.000 0.490 53 A N 0.254 123.105 122.820 0.051 0.000 2.387 53 A HA 0.333 4.654 4.320 0.001 0.000 0.234 53 A C 0.186 177.835 177.584 0.109 0.000 1.253 53 A CA 0.114 52.242 52.037 0.152 0.000 0.894 53 A CB 0.341 19.496 19.000 0.258 0.000 0.963 53 A HN -0.023 nan 8.150 nan 0.000 0.508 54 I N -0.994 119.560 120.570 -0.027 0.000 2.533 54 I HA 0.561 4.732 4.170 0.001 0.000 0.290 54 I C 0.953 177.045 176.117 -0.041 0.000 1.056 54 I CA 0.496 61.783 61.300 -0.023 0.000 1.057 54 I CB 1.115 38.995 38.000 -0.199 0.000 1.240 54 I HN 0.349 nan 8.210 nan 0.000 0.423 55 G N 3.968 112.762 108.800 -0.009 0.000 2.205 55 G HA2 -0.103 3.857 3.960 0.001 0.000 0.180 55 G HA3 -0.103 3.857 3.960 0.001 0.000 0.180 55 G C 0.354 175.130 174.900 -0.206 0.000 1.004 55 G CA -0.190 44.855 45.100 -0.092 0.000 0.670 55 G HN 0.990 nan 8.290 nan 0.000 0.496 56 G N -0.449 108.087 108.800 -0.439 0.000 2.642 56 G HA2 0.584 4.544 3.960 0.001 0.000 0.291 56 G HA3 0.584 4.544 3.960 0.001 0.000 0.291 56 G C 0.722 175.153 174.900 -0.782 0.000 1.345 56 G CA 0.085 44.893 45.100 -0.486 0.000 1.043 56 G HN 0.226 nan 8.290 nan 0.000 0.528 57 K N -1.268 118.854 120.400 -0.462 0.000 2.365 57 K HA 0.102 4.422 4.320 0.001 0.000 0.197 57 K C -0.231 176.274 176.600 -0.159 0.000 1.042 57 K CA 0.141 56.280 56.287 -0.247 0.000 0.987 57 K CB -0.049 32.404 32.500 -0.078 0.000 0.779 57 K HN 0.518 nan 8.250 nan 0.000 0.484 58 Y N -0.383 119.901 120.300 -0.026 0.000 4.079 58 Y HA -0.319 4.231 4.550 0.001 0.000 0.223 58 Y C 0.944 176.750 175.900 -0.157 0.000 1.155 58 Y CA -0.016 58.020 58.100 -0.106 0.000 1.805 58 Y CB -2.707 35.708 38.460 -0.075 0.000 1.571 58 Y HN 0.180 nan 8.280 nan 0.000 0.654 59 N N 0.588 119.278 118.700 -0.017 0.000 2.104 59 N HA -0.143 4.598 4.740 0.001 0.000 0.190 59 N C 1.865 177.332 175.510 -0.072 0.000 1.024 59 N CA 1.953 54.995 53.050 -0.013 0.000 0.853 59 N CB -0.212 38.218 38.487 -0.096 0.000 1.008 59 N HN 0.609 nan 8.380 nan 0.000 0.424 60 R N -0.289 120.113 120.500 -0.163 0.000 2.062 60 R HA 0.033 4.373 4.340 0.001 0.000 0.229 60 R C 2.361 178.549 176.300 -0.187 0.000 1.128 60 R CA 1.293 57.270 56.100 -0.205 0.000 0.960 60 R CB -0.631 29.556 30.300 -0.188 0.000 0.855 60 R HN 0.230 nan 8.270 nan 0.000 0.432 61 G N 0.941 109.601 108.800 -0.233 0.000 2.402 61 G HA2 -0.206 3.754 3.960 0.001 0.000 0.216 61 G HA3 -0.206 3.754 3.960 0.001 0.000 0.216 61 G C 1.434 175.900 174.900 -0.723 0.000 1.162 61 G CA 0.359 45.221 45.100 -0.397 0.000 0.777 61 G HN 0.106 nan 8.290 nan 0.000 0.539 62 L N 0.643 121.394 121.223 -0.787 0.000 2.131 62 L HA -0.100 4.240 4.340 0.001 0.000 0.210 62 L C 3.158 179.737 176.870 -0.485 0.000 1.092 62 L CA 1.458 55.879 54.840 -0.697 0.000 0.759 62 L CB -0.712 41.092 42.059 -0.424 0.000 0.903 62 L HN 0.196 nan 8.230 nan 0.000 0.435 63 T N -0.491 113.914 114.554 -0.248 0.000 2.720 63 T HA -0.165 4.185 4.350 0.001 0.000 0.268 63 T C 2.018 176.608 174.700 -0.184 0.000 1.037 63 T CA 1.374 63.381 62.100 -0.155 0.000 1.144 63 T CB -0.264 68.581 68.868 -0.039 0.000 0.864 63 T HN 0.082 nan 8.240 nan 0.000 0.444 64 V N 1.152 120.964 119.914 -0.170 0.000 2.255 64 V HA -0.175 3.946 4.120 0.001 0.000 0.247 64 V C 2.654 178.702 176.094 -0.076 0.000 1.051 64 V CA 1.521 63.760 62.300 -0.103 0.000 1.018 64 V CB -0.861 30.928 31.823 -0.057 0.000 0.641 64 V HN 0.310 nan 8.190 nan 0.000 0.445 65 V N -0.464 119.377 119.914 -0.122 0.000 2.261 65 V HA -0.221 3.899 4.120 0.001 0.000 0.246 65 V C 2.440 178.516 176.094 -0.031 0.000 1.047 65 V CA 1.971 64.257 62.300 -0.023 0.000 1.015 65 V CB -0.440 31.404 31.823 0.035 0.000 0.642 65 V HN 0.383 nan 8.190 nan 0.000 0.446 66 V N 0.415 120.200 119.914 -0.215 0.000 2.282 66 V HA -0.329 3.791 4.120 0.001 0.000 0.249 66 V C 2.668 178.673 176.094 -0.150 0.000 1.057 66 V CA 2.377 64.526 62.300 -0.251 0.000 1.032 66 V CB -1.153 30.336 31.823 -0.557 0.000 0.645 66 V HN 0.587 nan 8.190 nan 0.000 0.447 67 A N -1.112 121.623 122.820 -0.142 0.000 2.015 67 A HA -0.167 4.154 4.320 0.001 0.000 0.219 67 A C 2.040 179.574 177.584 -0.084 0.000 1.163 67 A CA 1.585 53.541 52.037 -0.135 0.000 0.646 67 A CB -0.617 18.288 19.000 -0.158 0.000 0.806 67 A HN 0.566 nan 8.150 nan 0.000 0.448 68 F N 0.918 120.775 119.950 -0.155 0.000 2.113 68 F HA -0.130 4.398 4.527 0.001 0.000 0.297 68 F C 2.325 178.056 175.800 -0.116 0.000 1.103 68 F CA 1.747 59.667 58.000 -0.133 0.000 1.248 68 F CB -0.255 38.668 39.000 -0.129 0.000 0.999 68 F HN 0.107 nan 8.300 nan 0.000 0.475 69 R N 0.359 120.751 120.500 -0.180 0.000 2.081 69 R HA -0.158 4.182 4.340 0.001 0.000 0.235 69 R C 1.903 178.051 176.300 -0.255 0.000 1.131 69 R CA 1.841 57.785 56.100 -0.259 0.000 0.960 69 R CB -0.656 29.603 30.300 -0.069 0.000 0.856 69 R HN 0.420 nan 8.270 nan 0.000 0.436 70 E N 0.247 120.331 120.200 -0.192 0.000 2.516 70 E HA -0.049 4.301 4.350 0.001 0.000 0.199 70 E C 1.382 177.870 176.600 -0.187 0.000 1.069 70 E CA 0.493 56.794 56.400 -0.165 0.000 0.876 70 E CB 0.235 29.851 29.700 -0.139 0.000 0.843 70 E HN 0.326 nan 8.360 nan 0.000 0.530 71 L N -0.663 120.410 121.223 -0.250 0.000 2.685 71 L HA 0.184 4.525 4.340 0.001 0.000 0.235 71 L C 0.294 177.007 176.870 -0.261 0.000 1.070 71 L CA -0.081 54.624 54.840 -0.225 0.000 0.888 71 L CB 0.918 42.856 42.059 -0.202 0.000 1.203 71 L HN -0.113 nan 8.230 nan 0.000 0.499 72 V N 0.904 120.561 119.914 -0.428 0.000 2.481 72 V HA 0.133 4.253 4.120 0.001 0.000 0.286 72 V C 0.258 176.180 176.094 -0.286 0.000 1.042 72 V CA -0.615 61.436 62.300 -0.416 0.000 0.928 72 V CB 1.765 33.117 31.823 -0.785 0.000 0.986 72 V HN 0.136 nan 8.190 nan 0.000 0.462 73 E N 5.954 126.049 120.200 -0.174 0.000 2.360 73 E HA 0.112 4.462 4.350 0.001 0.000 0.269 73 E C -1.654 174.881 176.600 -0.108 0.000 1.022 73 E CA -1.513 54.817 56.400 -0.116 0.000 0.887 73 E CB 1.380 31.038 29.700 -0.071 0.000 0.990 73 E HN 0.403 nan 8.360 nan 0.000 0.426 74 P HA -0.240 nan 4.420 nan 0.000 0.217 74 P C 0.967 178.241 177.300 -0.042 0.000 1.148 74 P CA 1.586 64.646 63.100 -0.067 0.000 0.834 74 P CB -0.016 31.655 31.700 -0.047 0.000 0.783 75 R N 0.615 121.094 120.500 -0.034 0.000 2.096 75 R HA -0.057 4.284 4.340 0.001 0.000 0.235 75 R C 1.335 177.628 176.300 -0.011 0.000 1.127 75 R CA 1.354 57.444 56.100 -0.018 0.000 0.968 75 R CB -0.891 29.400 30.300 -0.014 0.000 0.861 75 R HN 0.111 nan 8.270 nan 0.000 0.440 76 K N 1.045 121.432 120.400 -0.022 0.000 2.627 76 K HA 0.079 4.400 4.320 0.001 0.000 0.212 76 K C -0.094 176.515 176.600 0.015 0.000 1.041 76 K CA 0.092 56.378 56.287 -0.001 0.000 1.205 76 K CB 0.563 33.059 32.500 -0.007 0.000 0.936 76 K HN 0.340 nan 8.250 nan 0.000 0.489 77 Q N 2.214 122.018 119.800 0.005 0.000 2.769 77 Q HA 0.033 4.373 4.340 0.001 0.000 0.375 77 Q C -0.752 175.274 176.000 0.043 0.000 0.996 77 Q CA -0.465 55.371 55.803 0.054 0.000 1.042 77 Q CB 0.590 29.328 28.738 -0.001 0.000 1.329 77 Q HN 0.331 nan 8.270 nan 0.000 0.427 78 D N -0.654 119.771 120.400 0.041 0.000 2.398 78 D HA 0.087 4.728 4.640 0.001 0.000 0.247 78 D C 0.970 177.255 176.300 -0.026 0.000 1.227 78 D CA -0.137 53.869 54.000 0.010 0.000 0.980 78 D CB 0.921 41.730 40.800 0.014 0.000 1.106 78 D HN 0.167 nan 8.370 nan 0.000 0.493 79 A N 0.600 123.402 122.820 -0.029 0.000 1.917 79 A HA -0.265 4.056 4.320 0.001 0.000 0.219 79 A C 1.687 179.215 177.584 -0.093 0.000 1.182 79 A CA 2.096 54.100 52.037 -0.056 0.000 0.633 79 A CB -0.615 18.381 19.000 -0.008 0.000 0.819 79 A HN 0.594 nan 8.150 nan 0.000 0.448 80 D N -1.171 119.201 120.400 -0.047 0.000 2.123 80 D HA -0.059 4.581 4.640 0.001 0.000 0.200 80 D C 2.264 178.530 176.300 -0.056 0.000 0.976 80 D CA 1.441 55.420 54.000 -0.035 0.000 0.831 80 D CB -0.312 40.482 40.800 -0.010 0.000 0.974 80 D HN 0.391 nan 8.370 nan 0.000 0.469 81 S N -0.430 115.248 115.700 -0.038 0.000 2.423 81 S HA -0.093 4.378 4.470 0.001 0.000 0.231 81 S C 1.745 176.198 174.600 -0.246 0.000 1.014 81 S CA 0.421 58.608 58.200 -0.021 0.000 0.965 81 S CB -0.101 63.181 63.200 0.137 0.000 0.785 81 S HN 0.086 nan 8.310 nan 0.000 0.495 82 L N 1.556 122.587 121.223 -0.320 0.000 2.068 82 L HA 0.166 4.507 4.340 0.001 0.000 0.204 82 L C 2.474 178.763 176.870 -0.969 0.000 1.076 82 L CA 1.857 56.291 54.840 -0.676 0.000 0.753 82 L CB -1.116 40.538 42.059 -0.675 0.000 0.910 82 L HN 0.276 nan 8.230 nan 0.000 0.439 83 Q N -0.168 119.245 119.800 -0.645 0.000 2.118 83 Q HA -0.268 4.072 4.340 0.001 0.000 0.211 83 Q C 2.352 178.244 176.000 -0.181 0.000 0.998 83 Q CA 2.154 57.758 55.803 -0.332 0.000 0.872 83 Q CB -0.126 28.628 28.738 0.027 0.000 0.925 83 Q HN 0.385 nan 8.270 nan 0.000 0.414 84 R N -0.854 119.565 120.500 -0.135 0.000 2.081 84 R HA -0.067 4.274 4.340 0.001 0.000 0.235 84 R C 2.291 178.465 176.300 -0.209 0.000 1.131 84 R CA 1.063 57.133 56.100 -0.050 0.000 0.960 84 R CB -0.545 29.775 30.300 0.034 0.000 0.856 84 R HN 0.357 nan 8.270 nan 0.000 0.436 85 A N 0.774 123.284 122.820 -0.515 0.000 1.908 85 A HA -0.179 4.141 4.320 0.001 0.000 0.218 85 A C 1.603 179.101 177.584 -0.143 0.000 1.181 85 A CA 1.172 52.864 52.037 -0.575 0.000 0.627 85 A CB -0.690 17.640 19.000 -1.117 0.000 0.818 85 A HN 0.404 nan 8.150 nan 0.000 0.445 86 W N 0.219 121.429 121.300 -0.151 0.000 2.467 86 W HA -0.003 4.658 4.660 0.001 0.000 0.275 86 W C 2.351 179.014 176.519 0.238 0.000 1.239 86 W CA 1.290 58.650 57.345 0.026 0.000 1.266 86 W CB -1.572 27.648 29.460 -0.401 0.000 1.112 86 W HN 0.326 nan 8.180 nan 0.000 0.576 87 T N 0.611 115.323 114.554 0.262 0.000 2.732 87 T HA -0.114 4.236 4.350 0.001 0.000 0.261 87 T C 2.060 176.852 174.700 0.153 0.000 1.040 87 T CA 1.576 63.757 62.100 0.134 0.000 1.145 87 T CB -0.654 67.987 68.868 -0.378 0.000 0.866 87 T HN -0.174 nan 8.240 nan 0.000 0.427 88 V N 1.703 121.678 119.914 0.102 0.000 2.469 88 V HA -0.123 3.997 4.120 0.001 0.000 0.251 88 V C 2.841 179.079 176.094 0.240 0.000 1.064 88 V CA 1.902 64.292 62.300 0.150 0.000 1.066 88 V CB -1.414 30.481 31.823 0.120 0.000 0.667 88 V HN 0.611 nan 8.190 nan 0.000 0.461 89 G N -1.442 107.506 108.800 0.246 0.000 2.422 89 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 89 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 89 G C 1.355 176.449 174.900 0.322 0.000 1.146 89 G CA 0.577 45.820 45.100 0.239 0.000 0.769 89 G HN 0.605 nan 8.290 nan 0.000 0.547 90 W N -0.088 121.463 121.300 0.418 0.000 2.518 90 W HA 0.060 4.720 4.660 0.001 0.000 0.273 90 W C 2.665 179.292 176.519 0.181 0.000 1.247 90 W CA 0.126 57.647 57.345 0.293 0.000 1.288 90 W CB -0.253 29.275 29.460 0.114 0.000 1.107 90 W HN 0.153 nan 8.180 nan 0.000 0.586 91 C N -0.720 118.767 119.300 0.313 0.000 2.413 91 C HA -0.191 4.269 4.460 0.001 0.000 0.277 91 C C 2.571 177.740 174.990 0.298 0.000 1.265 91 C CA 1.030 60.111 59.018 0.104 0.000 1.752 91 C CB -1.310 26.308 27.740 -0.203 0.000 1.998 91 C HN 0.157 nan 8.230 nan 0.000 0.489 92 V N 0.358 120.526 119.914 0.425 0.000 2.427 92 V HA -0.141 3.979 4.120 0.001 0.000 0.248 92 V C 2.455 178.736 176.094 0.313 0.000 1.051 92 V CA 1.962 64.509 62.300 0.411 0.000 1.048 92 V CB -0.661 31.293 31.823 0.218 0.000 0.666 92 V HN 0.421 nan 8.190 nan 0.000 0.456 93 E N 0.350 120.718 120.200 0.281 0.000 2.153 93 E HA -0.122 4.228 4.350 0.001 0.000 0.194 93 E C 2.006 178.795 176.600 0.315 0.000 0.988 93 E CA 1.107 57.673 56.400 0.276 0.000 0.811 93 E CB -0.271 29.581 29.700 0.254 0.000 0.746 93 E HN 0.561 nan 8.360 nan 0.000 0.466 94 L N -0.570 120.838 121.223 0.308 0.000 2.131 94 L HA -0.068 4.272 4.340 0.001 0.000 0.206 94 L C 2.234 179.195 176.870 0.152 0.000 1.087 94 L CA 0.284 55.254 54.840 0.216 0.000 0.767 94 L CB -0.340 41.802 42.059 0.139 0.000 0.917 94 L HN 0.198 nan 8.230 nan 0.000 0.441 95 L N 0.317 121.638 121.223 0.162 0.000 2.042 95 L HA -0.272 4.069 4.340 0.001 0.000 0.210 95 L C 2.642 179.544 176.870 0.054 0.000 1.076 95 L CA 1.840 56.734 54.840 0.090 0.000 0.749 95 L CB -0.463 41.757 42.059 0.269 0.000 0.893 95 L HN 0.263 nan 8.230 nan 0.000 0.432 96 Q N -0.415 119.527 119.800 0.237 0.000 2.030 96 Q HA -0.193 4.147 4.340 0.001 0.000 0.204 96 Q C 2.146 178.262 176.000 0.194 0.000 0.986 96 Q CA 2.434 58.412 55.803 0.293 0.000 0.843 96 Q CB -0.539 28.390 28.738 0.318 0.000 0.904 96 Q HN 0.563 nan 8.270 nan 0.000 0.420 97 A N -0.071 122.857 122.820 0.179 0.000 1.877 97 A HA -0.138 4.182 4.320 0.001 0.000 0.216 97 A C 2.013 179.681 177.584 0.141 0.000 1.186 97 A CA 1.439 53.567 52.037 0.153 0.000 0.620 97 A CB -1.163 17.929 19.000 0.153 0.000 0.822 97 A HN 0.615 nan 8.150 nan 0.000 0.443 98 F N 0.306 120.214 119.950 -0.071 0.000 2.043 98 F HA -0.227 4.300 4.527 0.001 0.000 0.297 98 F C 1.858 177.603 175.800 -0.093 0.000 1.121 98 F CA 1.797 59.708 58.000 -0.150 0.000 1.199 98 F CB -0.867 37.930 39.000 -0.339 0.000 0.968 98 F HN 0.197 nan 8.300 nan 0.000 0.478 99 F N 0.602 120.338 119.950 -0.356 0.000 2.102 99 F HA -0.149 4.378 4.527 0.001 0.000 0.298 99 F C 2.463 178.128 175.800 -0.225 0.000 1.105 99 F CA 1.191 58.894 58.000 -0.494 0.000 1.239 99 F CB -1.328 37.420 39.000 -0.420 0.000 0.991 99 F HN 0.013 nan 8.300 nan 0.000 0.474 100 L N -0.804 120.487 121.223 0.114 0.000 2.012 100 L HA -0.225 4.115 4.340 0.001 0.000 0.210 100 L C 2.442 179.378 176.870 0.110 0.000 1.073 100 L CA 1.020 55.932 54.840 0.120 0.000 0.748 100 L CB -1.019 41.128 42.059 0.147 0.000 0.891 100 L HN -0.003 nan 8.230 nan 0.000 0.431 101 V N 0.334 120.316 119.914 0.113 0.000 2.287 101 V HA -0.335 3.785 4.120 0.001 0.000 0.248 101 V C 2.790 178.944 176.094 0.099 0.000 1.053 101 V CA 2.016 64.415 62.300 0.165 0.000 1.027 101 V CB -0.887 31.053 31.823 0.195 0.000 0.646 101 V HN 0.509 nan 8.190 nan 0.000 0.447 102 A N -0.202 122.622 122.820 0.007 0.000 1.902 102 A HA -0.296 4.025 4.320 0.001 0.000 0.217 102 A C 2.039 179.590 177.584 -0.055 0.000 1.181 102 A CA 2.184 54.195 52.037 -0.043 0.000 0.623 102 A CB -0.700 18.229 19.000 -0.117 0.000 0.818 102 A HN 0.631 nan 8.150 nan 0.000 0.443 103 D N -0.504 119.881 120.400 -0.024 0.000 2.178 103 D HA -0.132 4.508 4.640 0.001 0.000 0.202 103 D C 1.247 177.543 176.300 -0.007 0.000 0.974 103 D CA 1.314 55.306 54.000 -0.014 0.000 0.841 103 D CB -0.077 40.734 40.800 0.019 0.000 0.953 103 D HN 0.339 nan 8.370 nan 0.000 0.478 104 D N -0.304 120.118 120.400 0.035 0.000 2.144 104 D HA -0.083 4.557 4.640 0.001 0.000 0.200 104 D C 2.191 178.413 176.300 -0.129 0.000 0.978 104 D CA 0.512 54.568 54.000 0.093 0.000 0.833 104 D CB -0.066 40.901 40.800 0.278 0.000 0.961 104 D HN 0.386 nan 8.370 nan 0.000 0.470 105 I N 0.453 120.775 120.570 -0.413 0.000 2.142 105 I HA -0.258 3.912 4.170 0.001 0.000 0.240 105 I C 2.496 178.386 176.117 -0.378 0.000 1.078 105 I CA 0.952 61.760 61.300 -0.820 0.000 1.343 105 I CB -0.225 37.435 38.000 -0.566 0.000 1.046 105 I HN -0.059 nan 8.210 nan 0.000 0.405 106 M N -0.006 119.477 119.600 -0.194 0.000 2.213 106 M HA -0.192 4.289 4.480 0.001 0.000 0.263 106 M C 1.211 177.473 176.300 -0.063 0.000 1.062 106 M CA 1.499 56.736 55.300 -0.104 0.000 1.105 106 M CB -0.395 32.166 32.600 -0.065 0.000 1.385 106 M HN 0.167 nan 8.290 nan 0.000 0.417 107 D N -0.034 120.339 120.400 -0.045 0.000 2.349 107 D HA 0.049 4.689 4.640 0.001 0.000 0.215 107 D C 0.288 176.597 176.300 0.016 0.000 1.016 107 D CA 0.404 54.401 54.000 -0.006 0.000 0.870 107 D CB 0.113 40.921 40.800 0.015 0.000 0.917 107 D HN 0.151 nan 8.370 nan 0.000 0.524 108 S N -0.178 115.531 115.700 0.015 0.000 3.682 108 S HA -0.163 4.307 4.470 0.001 0.000 0.354 108 S C 0.318 175.027 174.600 0.181 0.000 1.034 108 S CA 0.124 58.394 58.200 0.116 0.000 1.084 108 S CB -1.769 61.475 63.200 0.073 0.000 0.903 108 S HN 0.154 nan 8.310 nan 0.000 0.470 109 S N 0.292 116.123 115.700 0.219 0.000 2.592 109 S HA 0.446 4.917 4.470 0.001 0.000 0.271 109 S C 1.555 176.257 174.600 0.169 0.000 1.326 109 S CA -0.578 57.726 58.200 0.173 0.000 1.024 109 S CB 0.776 64.072 63.200 0.160 0.000 0.921 109 S HN 0.443 nan 8.310 nan 0.000 0.527 110 L N 0.959 122.228 121.223 0.076 0.000 2.388 110 L HA 0.174 4.515 4.340 0.001 0.000 0.209 110 L C 1.135 178.018 176.870 0.021 0.000 1.061 110 L CA 0.326 55.178 54.840 0.019 0.000 0.834 110 L CB -0.169 41.891 42.059 0.002 0.000 1.029 110 L HN 0.728 nan 8.230 nan 0.000 0.473 111 T N -1.779 112.802 114.554 0.045 0.000 2.865 111 T HA 0.706 5.056 4.350 0.001 0.000 0.294 111 T C -0.863 173.881 174.700 0.074 0.000 1.119 111 T CA -0.815 61.318 62.100 0.056 0.000 1.007 111 T CB 2.984 71.872 68.868 0.032 0.000 1.225 111 T HN 0.032 nan 8.240 nan 0.000 0.515 112 R N -0.088 120.458 120.500 0.076 0.000 2.522 112 R HA 0.558 4.899 4.340 0.001 0.000 0.273 112 R C -0.434 175.886 176.300 0.033 0.000 1.133 112 R CA -0.407 55.736 56.100 0.072 0.000 0.969 112 R CB 0.671 31.045 30.300 0.122 0.000 1.235 112 R HN 0.833 nan 8.270 nan 0.000 0.433 113 R N 3.080 123.585 120.500 0.007 0.000 3.741 113 R HA -0.213 4.127 4.340 0.001 0.000 0.292 113 R C 0.489 176.768 176.300 -0.036 0.000 1.176 113 R CA 1.262 57.345 56.100 -0.028 0.000 0.794 113 R CB -1.705 28.563 30.300 -0.054 0.000 1.213 113 R HN 1.301 nan 8.270 nan 0.000 0.494 114 G N -0.347 108.444 108.800 -0.015 0.000 2.136 114 G HA2 -0.350 3.611 3.960 0.001 0.000 0.242 114 G HA3 -0.350 3.611 3.960 0.001 0.000 0.242 114 G C -0.100 174.793 174.900 -0.012 0.000 0.989 114 G CA 0.761 45.852 45.100 -0.014 0.000 0.682 114 G HN 0.652 nan 8.290 nan 0.000 0.522 115 Q N -0.872 118.927 119.800 -0.001 0.000 2.615 115 Q HA 0.769 5.109 4.340 0.001 0.000 0.298 115 Q C 0.162 176.219 176.000 0.095 0.000 1.023 115 Q CA -1.464 54.357 55.803 0.030 0.000 0.768 115 Q CB 1.424 30.144 28.738 -0.030 0.000 1.500 115 Q HN 0.258 nan 8.270 nan 0.000 0.441 116 I N 1.003 121.657 120.570 0.140 0.000 2.813 116 I HA 0.015 4.185 4.170 0.001 0.000 0.287 116 I C 0.219 176.469 176.117 0.220 0.000 1.196 116 I CA -0.579 60.793 61.300 0.121 0.000 1.421 116 I CB 0.246 38.289 38.000 0.072 0.000 1.365 116 I HN 0.650 nan 8.210 nan 0.000 0.591 117 C N 5.304 124.678 119.300 0.123 0.000 2.679 117 C HA -0.087 4.374 4.460 0.001 0.000 0.417 117 C C 1.825 176.945 174.990 0.217 0.000 1.302 117 C CA -0.381 58.767 59.018 0.217 0.000 1.973 117 C CB 0.077 27.923 27.740 0.177 0.000 2.715 117 C HN 0.975 nan 8.230 nan 0.000 0.628 118 W N 1.872 123.258 121.300 0.144 0.000 2.305 118 W HA -0.253 4.407 4.660 0.001 0.000 0.308 118 W C 2.026 178.521 176.519 -0.039 0.000 1.226 118 W CA 2.289 59.605 57.345 -0.047 0.000 1.253 118 W CB -0.344 29.140 29.460 0.040 0.000 1.146 118 W HN 1.014 nan 8.180 nan 0.000 0.507 119 Y N 0.224 120.504 120.300 -0.032 0.000 2.509 119 Y HA -0.011 4.540 4.550 0.001 0.000 0.293 119 Y C 2.113 177.916 175.900 -0.163 0.000 1.133 119 Y CA 1.113 59.120 58.100 -0.155 0.000 1.283 119 Y CB -1.244 37.202 38.460 -0.022 0.000 1.001 119 Y HN -0.055 nan 8.280 nan 0.000 0.555 120 Q N 1.218 120.576 119.800 -0.736 0.000 2.424 120 Q HA 0.079 4.419 4.340 0.001 0.000 0.204 120 Q C 0.051 175.845 176.000 -0.344 0.000 0.933 120 Q CA 0.316 55.753 55.803 -0.611 0.000 0.929 120 Q CB 0.205 28.583 28.738 -0.599 0.000 1.037 120 Q HN 0.520 nan 8.270 nan 0.000 0.511 121 K N 2.353 122.538 120.400 -0.358 0.000 2.412 121 K HA 0.132 4.452 4.320 0.001 0.000 0.281 121 K C -2.389 174.021 176.600 -0.316 0.000 1.027 121 K CA -1.442 54.648 56.287 -0.327 0.000 0.989 121 K CB 0.139 32.342 32.500 -0.495 0.000 0.935 121 K HN -0.093 nan 8.250 nan 0.000 0.475 122 P HA -0.061 nan 4.420 nan 0.000 0.264 122 P C 0.578 177.760 177.300 -0.197 0.000 1.193 122 P CA 0.763 63.761 63.100 -0.169 0.000 0.763 122 P CB 0.556 32.190 31.700 -0.110 0.000 0.810 123 G N 1.089 109.783 108.800 -0.176 0.000 2.194 123 G HA2 -0.252 3.709 3.960 0.001 0.000 0.236 123 G HA3 -0.252 3.709 3.960 0.001 0.000 0.236 123 G C 0.652 175.418 174.900 -0.223 0.000 0.987 123 G CA 0.237 45.237 45.100 -0.166 0.000 0.635 123 G HN 0.401 nan 8.290 nan 0.000 0.520 124 V N 0.404 120.119 119.914 -0.331 0.000 2.695 124 V HA 0.611 4.731 4.120 0.001 0.000 0.230 124 V C 2.610 178.558 176.094 -0.244 0.000 1.110 124 V CA 2.002 64.043 62.300 -0.432 0.000 1.159 124 V CB -0.838 30.433 31.823 -0.920 0.000 0.875 124 V HN 1.973 nan 8.190 nan 0.000 0.502 125 G N 0.926 109.605 108.800 -0.202 0.000 2.614 125 G HA2 -0.297 3.663 3.960 0.001 0.000 0.303 125 G HA3 -0.297 3.663 3.960 0.001 0.000 0.303 125 G C 0.406 175.322 174.900 0.027 0.000 1.270 125 G CA 0.463 45.541 45.100 -0.038 0.000 0.988 125 G HN 0.304 nan 8.290 nan 0.000 0.551 126 L N 2.011 123.254 121.223 0.034 0.000 2.622 126 L HA 0.141 4.481 4.340 0.001 0.000 0.233 126 L C 2.193 179.085 176.870 0.037 0.000 1.156 126 L CA 1.656 56.517 54.840 0.035 0.000 0.866 126 L CB -0.874 41.199 42.059 0.023 0.000 0.980 126 L HN 0.481 nan 8.230 nan 0.000 0.448 127 D N -0.371 120.042 120.400 0.021 0.000 2.269 127 D HA -0.065 4.575 4.640 0.001 0.000 0.208 127 D C 2.255 178.621 176.300 0.110 0.000 0.963 127 D CA 1.025 55.052 54.000 0.045 0.000 0.864 127 D CB 0.182 40.990 40.800 0.014 0.000 0.936 127 D HN 0.265 nan 8.370 nan 0.000 0.505 128 A N 0.991 123.880 122.820 0.115 0.000 1.958 128 A HA -0.250 4.071 4.320 0.001 0.000 0.221 128 A C 2.258 179.987 177.584 0.242 0.000 1.178 128 A CA 1.159 53.361 52.037 0.274 0.000 0.642 128 A CB -0.817 18.346 19.000 0.272 0.000 0.816 128 A HN 0.254 nan 8.150 nan 0.000 0.453 129 I N -0.528 120.131 120.570 0.149 0.000 2.068 129 I HA -0.362 3.808 4.170 0.001 0.000 0.238 129 I C 2.471 178.680 176.117 0.154 0.000 1.046 129 I CA 2.133 63.512 61.300 0.131 0.000 1.306 129 I CB -0.592 37.458 38.000 0.084 0.000 1.023 129 I HN 0.533 nan 8.210 nan 0.000 0.399 130 N N 0.738 119.516 118.700 0.129 0.000 2.149 130 N HA -0.218 4.522 4.740 0.001 0.000 0.188 130 N C 1.468 177.060 175.510 0.137 0.000 1.019 130 N CA 1.663 54.782 53.050 0.116 0.000 0.857 130 N CB -0.060 38.481 38.487 0.089 0.000 0.997 130 N HN 0.259 nan 8.380 nan 0.000 0.426 131 D N 0.221 120.734 120.400 0.188 0.000 2.116 131 D HA -0.194 4.447 4.640 0.001 0.000 0.193 131 D C 1.877 178.277 176.300 0.167 0.000 0.998 131 D CA 1.490 55.609 54.000 0.198 0.000 0.836 131 D CB -0.705 40.304 40.800 0.348 0.000 0.951 131 D HN 0.461 nan 8.370 nan 0.000 0.449 132 A N 1.620 124.575 122.820 0.225 0.000 1.865 132 A HA -0.239 4.082 4.320 0.001 0.000 0.217 132 A C 2.003 179.782 177.584 0.326 0.000 1.191 132 A CA 1.720 53.945 52.037 0.312 0.000 0.623 132 A CB -0.629 18.562 19.000 0.318 0.000 0.826 132 A HN 0.129 nan 8.150 nan 0.000 0.444 133 N N -0.105 118.730 118.700 0.224 0.000 2.205 133 N HA -0.109 4.631 4.740 0.001 0.000 0.186 133 N C 1.632 177.101 175.510 -0.069 0.000 1.015 133 N CA 1.156 54.235 53.050 0.049 0.000 0.862 133 N CB -0.494 38.038 38.487 0.075 0.000 0.986 133 N HN 0.535 nan 8.380 nan 0.000 0.429 134 L N 0.636 121.863 121.223 0.007 0.000 2.005 134 L HA -0.087 4.253 4.340 0.001 0.000 0.207 134 L C 2.178 179.023 176.870 -0.042 0.000 1.072 134 L CA 0.733 55.566 54.840 -0.011 0.000 0.744 134 L CB -0.339 41.734 42.059 0.023 0.000 0.895 134 L HN 0.127 nan 8.230 nan 0.000 0.433 135 L N -0.378 120.836 121.223 -0.016 0.000 2.051 135 L HA -0.331 4.009 4.340 0.001 0.000 0.214 135 L C 2.582 179.375 176.870 -0.128 0.000 1.076 135 L CA 1.791 56.618 54.840 -0.023 0.000 0.758 135 L CB -0.632 41.466 42.059 0.065 0.000 0.890 135 L HN 0.414 nan 8.230 nan 0.000 0.433 136 E N 0.168 120.170 120.200 -0.330 0.000 2.058 136 E HA -0.261 4.089 4.350 0.001 0.000 0.194 136 E C 2.203 178.696 176.600 -0.178 0.000 0.997 136 E CA 1.262 57.352 56.400 -0.517 0.000 0.801 136 E CB -0.019 28.989 29.700 -1.153 0.000 0.746 136 E HN 0.482 nan 8.360 nan 0.000 0.450 137 A N 0.437 123.192 122.820 -0.108 0.000 1.972 137 A HA -0.195 4.125 4.320 0.001 0.000 0.219 137 A C 2.439 180.031 177.584 0.013 0.000 1.169 137 A CA 1.381 53.427 52.037 0.016 0.000 0.635 137 A CB -0.873 18.117 19.000 -0.017 0.000 0.810 137 A HN 0.522 nan 8.150 nan 0.000 0.446 138 C N -0.654 118.614 119.300 -0.053 0.000 2.422 138 C HA -0.075 4.385 4.460 0.001 0.000 0.279 138 C C 2.508 177.418 174.990 -0.133 0.000 1.305 138 C CA 0.769 59.746 59.018 -0.068 0.000 1.757 138 C CB -1.379 26.321 27.740 -0.066 0.000 1.962 138 C HN 0.639 nan 8.230 nan 0.000 0.499 139 I N -0.221 120.197 120.570 -0.254 0.000 2.151 139 I HA -0.288 3.883 4.170 0.001 0.000 0.243 139 I C 2.143 177.921 176.117 -0.565 0.000 1.080 139 I CA 2.077 63.058 61.300 -0.532 0.000 1.339 139 I CB -0.489 36.955 38.000 -0.926 0.000 1.039 139 I HN 0.355 nan 8.210 nan 0.000 0.409 140 Y N 0.300 120.504 120.300 -0.159 0.000 2.475 140 Y HA 0.012 4.563 4.550 0.001 0.000 0.289 140 Y C 2.589 178.476 175.900 -0.021 0.000 1.121 140 Y CA 0.382 58.423 58.100 -0.099 0.000 1.257 140 Y CB -0.350 38.058 38.460 -0.086 0.000 1.026 140 Y HN 0.002 nan 8.280 nan 0.000 0.555 141 R N 0.215 120.758 120.500 0.071 0.000 2.073 141 R HA -0.130 4.211 4.340 0.001 0.000 0.234 141 R C 2.076 178.416 176.300 0.067 0.000 1.134 141 R CA 1.385 57.521 56.100 0.061 0.000 0.952 141 R CB -0.937 29.379 30.300 0.027 0.000 0.850 141 R HN 0.391 nan 8.270 nan 0.000 0.433 142 L N 0.789 122.021 121.223 0.015 0.000 2.056 142 L HA -0.151 4.189 4.340 0.001 0.000 0.207 142 L C 2.598 179.535 176.870 0.111 0.000 1.078 142 L CA 1.017 55.886 54.840 0.049 0.000 0.749 142 L CB -0.540 41.465 42.059 -0.090 0.000 0.901 142 L HN 0.147 nan 8.230 nan 0.000 0.433 143 L N 0.002 121.254 121.223 0.048 0.000 2.043 143 L HA -0.284 4.057 4.340 0.001 0.000 0.212 143 L C 2.735 179.796 176.870 0.319 0.000 1.075 143 L CA 1.616 56.562 54.840 0.178 0.000 0.752 143 L CB -0.495 41.641 42.059 0.128 0.000 0.891 143 L HN 0.309 nan 8.230 nan 0.000 0.432 144 K N -0.102 120.457 120.400 0.266 0.000 2.062 144 K HA -0.160 4.160 4.320 0.001 0.000 0.205 144 K C 2.094 178.704 176.600 0.017 0.000 1.051 144 K CA 0.894 57.259 56.287 0.130 0.000 0.941 144 K CB 0.097 32.688 32.500 0.152 0.000 0.719 144 K HN 0.057 nan 8.250 nan 0.000 0.440 145 L N 0.077 121.359 121.223 0.099 0.000 2.141 145 L HA -0.141 4.199 4.340 0.001 0.000 0.209 145 L C 1.663 178.530 176.870 -0.005 0.000 1.094 145 L CA 1.682 56.552 54.840 0.050 0.000 0.763 145 L CB -0.500 41.635 42.059 0.126 0.000 0.908 145 L HN 0.229 nan 8.230 nan 0.000 0.437 146 Y N -3.551 116.739 120.300 -0.018 0.000 2.535 146 Y HA 0.091 4.641 4.550 0.001 0.000 0.266 146 Y C 2.035 177.924 175.900 -0.019 0.000 1.088 146 Y CA 0.012 58.111 58.100 -0.002 0.000 1.285 146 Y CB 0.037 38.526 38.460 0.048 0.000 1.166 146 Y HN 0.031 nan 8.280 nan 0.000 0.525 147 C N -0.912 118.458 119.300 0.117 0.000 3.491 147 C HA 0.236 4.697 4.460 0.001 0.000 0.298 147 C C 2.384 177.185 174.990 -0.314 0.000 1.424 147 C CA -0.588 58.452 59.018 0.036 0.000 1.772 147 C CB -0.484 27.446 27.740 0.317 0.000 2.447 147 C HN 0.412 nan 8.230 nan 0.000 0.670 148 R N 2.077 122.245 120.500 -0.553 0.000 2.154 148 R HA -0.184 4.156 4.340 0.001 0.000 0.248 148 R C 1.456 177.354 176.300 -0.671 0.000 1.155 148 R CA 1.713 57.176 56.100 -1.062 0.000 0.979 148 R CB 0.014 29.977 30.300 -0.562 0.000 0.869 148 R HN 0.632 nan 8.270 nan 0.000 0.452 149 E N -0.461 119.518 120.200 -0.368 0.000 2.452 149 E HA 0.005 4.355 4.350 0.001 0.000 0.197 149 E C 0.017 176.485 176.600 -0.219 0.000 1.022 149 E CA -0.217 56.042 56.400 -0.235 0.000 0.890 149 E CB 0.385 29.986 29.700 -0.164 0.000 0.918 149 E HN 0.244 nan 8.360 nan 0.000 0.496 150 Q N 1.076 120.689 119.800 -0.310 0.000 2.454 150 Q HA 0.014 4.354 4.340 0.001 0.000 0.247 150 Q C -1.523 174.265 176.000 -0.354 0.000 1.028 150 Q CA -1.088 54.428 55.803 -0.478 0.000 0.910 150 Q CB 0.110 28.171 28.738 -1.128 0.000 1.276 150 Q HN 0.072 nan 8.270 nan 0.000 0.489 151 P HA -0.065 nan 4.420 nan 0.000 0.236 151 P C 0.466 177.785 177.300 0.032 0.000 1.177 151 P CA 1.013 64.076 63.100 -0.062 0.000 0.773 151 P CB 0.044 31.756 31.700 0.021 0.000 0.878 152 Y N -3.955 116.424 120.300 0.131 0.000 2.466 152 Y HA 0.210 4.760 4.550 0.001 0.000 0.272 152 Y C 2.203 178.159 175.900 0.094 0.000 1.169 152 Y CA -1.306 56.856 58.100 0.104 0.000 1.285 152 Y CB -1.638 36.918 38.460 0.160 0.000 1.078 152 Y HN -0.226 nan 8.280 nan 0.000 0.523 153 Y N 1.591 121.871 120.300 -0.034 0.000 2.114 153 Y HA -0.268 4.282 4.550 0.001 0.000 0.282 153 Y C 2.103 178.042 175.900 0.065 0.000 1.165 153 Y CA 1.795 59.911 58.100 0.025 0.000 1.148 153 Y CB -0.576 37.843 38.460 -0.068 0.000 0.972 153 Y HN 0.320 nan 8.280 nan 0.000 0.504 154 L N 0.856 121.996 121.223 -0.138 0.000 2.141 154 L HA -0.156 4.184 4.340 0.001 0.000 0.209 154 L C 1.923 178.687 176.870 -0.176 0.000 1.094 154 L CA 1.660 56.362 54.840 -0.229 0.000 0.763 154 L CB -0.936 41.062 42.059 -0.102 0.000 0.908 154 L HN 0.196 nan 8.230 nan 0.000 0.437 155 N N -0.282 118.313 118.700 -0.175 0.000 2.120 155 N HA -0.175 4.565 4.740 0.001 0.000 0.188 155 N C 1.879 177.206 175.510 -0.305 0.000 1.024 155 N CA 1.783 54.587 53.050 -0.410 0.000 0.852 155 N CB -0.334 37.673 38.487 -0.799 0.000 1.003 155 N HN 0.382 nan 8.380 nan 0.000 0.424 156 L N 0.760 121.941 121.223 -0.070 0.000 2.027 156 L HA -0.059 4.281 4.340 0.001 0.000 0.206 156 L C 2.283 179.296 176.870 0.240 0.000 1.074 156 L CA 0.768 55.703 54.840 0.158 0.000 0.745 156 L CB -0.381 41.851 42.059 0.288 0.000 0.898 156 L HN 0.103 nan 8.230 nan 0.000 0.433 157 I N -0.123 120.482 120.570 0.057 0.000 2.163 157 I HA -0.310 3.861 4.170 0.001 0.000 0.243 157 I C 2.488 178.717 176.117 0.187 0.000 1.085 157 I CA 1.566 62.938 61.300 0.121 0.000 1.347 157 I CB -0.342 37.586 38.000 -0.120 0.000 1.044 157 I HN 0.356 nan 8.210 nan 0.000 0.408 158 E N 0.384 120.616 120.200 0.053 0.000 2.106 158 E HA -0.232 4.118 4.350 0.001 0.000 0.192 158 E C 2.115 178.783 176.600 0.113 0.000 0.984 158 E CA 0.910 57.341 56.400 0.052 0.000 0.806 158 E CB -0.134 29.552 29.700 -0.023 0.000 0.750 158 E HN 0.294 nan 8.360 nan 0.000 0.458 159 L N 0.400 121.688 121.223 0.108 0.000 2.012 159 L HA -0.168 4.173 4.340 0.001 0.000 0.210 159 L C 1.990 178.938 176.870 0.130 0.000 1.073 159 L CA 1.705 56.618 54.840 0.122 0.000 0.748 159 L CB -0.560 41.551 42.059 0.087 0.000 0.891 159 L HN -0.008 nan 8.230 nan 0.000 0.431 160 F N -0.822 119.227 119.950 0.165 0.000 2.134 160 F HA -0.191 4.337 4.527 0.001 0.000 0.299 160 F C 2.214 178.187 175.800 0.288 0.000 1.097 160 F CA 1.594 59.717 58.000 0.204 0.000 1.264 160 F CB -0.420 38.645 39.000 0.109 0.000 1.001 160 F HN 0.041 nan 8.300 nan 0.000 0.479 161 L N -0.746 120.753 121.223 0.460 0.000 2.005 161 L HA -0.213 4.127 4.340 0.001 0.000 0.207 161 L C 2.527 179.564 176.870 0.278 0.000 1.072 161 L CA 1.314 56.353 54.840 0.331 0.000 0.744 161 L CB -0.829 41.328 42.059 0.164 0.000 0.895 161 L HN 0.084 nan 8.230 nan 0.000 0.433 162 Q N 0.375 120.300 119.800 0.209 0.000 2.077 162 Q HA -0.221 4.120 4.340 0.001 0.000 0.206 162 Q C 2.214 178.343 176.000 0.215 0.000 0.989 162 Q CA 2.600 58.510 55.803 0.179 0.000 0.853 162 Q CB -0.372 28.440 28.738 0.123 0.000 0.907 162 Q HN 0.356 nan 8.270 nan 0.000 0.418 163 S N -0.197 115.635 115.700 0.221 0.000 2.370 163 S HA -0.160 4.311 4.470 0.001 0.000 0.226 163 S C 2.040 176.833 174.600 0.320 0.000 1.033 163 S CA 1.229 59.576 58.200 0.245 0.000 1.011 163 S CB -0.404 62.938 63.200 0.238 0.000 0.852 163 S HN 0.480 nan 8.310 nan 0.000 0.457 164 S N 0.596 116.552 115.700 0.426 0.000 2.355 164 S HA -0.105 4.365 4.470 0.001 0.000 0.222 164 S C 1.634 176.473 174.600 0.398 0.000 1.031 164 S CA 1.188 59.740 58.200 0.588 0.000 0.993 164 S CB -0.605 62.953 63.200 0.597 0.000 0.859 164 S HN 0.628 nan 8.310 nan 0.000 0.453 165 Y N 2.430 122.861 120.300 0.219 0.000 2.114 165 Y HA -0.298 4.252 4.550 0.001 0.000 0.282 165 Y C 2.385 178.352 175.900 0.113 0.000 1.165 165 Y CA 1.926 60.111 58.100 0.142 0.000 1.148 165 Y CB -0.652 37.864 38.460 0.094 0.000 0.972 165 Y HN 0.257 nan 8.280 nan 0.000 0.504 166 Q N -1.051 118.773 119.800 0.041 0.000 2.050 166 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 166 Q C 2.463 178.486 176.000 0.039 0.000 0.980 166 Q CA 2.490 58.275 55.803 -0.031 0.000 0.840 166 Q CB -0.440 28.152 28.738 -0.243 0.000 0.898 166 Q HN 0.607 nan 8.270 nan 0.000 0.424 167 T N -1.284 113.265 114.554 -0.008 0.000 2.995 167 T HA -0.101 4.249 4.350 0.001 0.000 0.269 167 T C 1.410 175.956 174.700 -0.255 0.000 1.091 167 T CA 1.178 63.183 62.100 -0.158 0.000 1.128 167 T CB 0.016 68.567 68.868 -0.529 0.000 0.891 167 T HN 0.233 nan 8.240 nan 0.000 0.492 168 E N 0.176 120.268 120.200 -0.179 0.000 2.112 168 E HA 0.042 4.393 4.350 0.001 0.000 0.190 168 E C 2.075 178.582 176.600 -0.155 0.000 0.979 168 E CA 0.678 57.005 56.400 -0.122 0.000 0.814 168 E CB 0.004 29.715 29.700 0.017 0.000 0.762 168 E HN 0.404 nan 8.360 nan 0.000 0.460 169 I N 0.804 121.221 120.570 -0.253 0.000 2.252 169 I HA -0.141 4.029 4.170 0.001 0.000 0.245 169 I C 2.430 178.449 176.117 -0.164 0.000 1.102 169 I CA 1.352 62.485 61.300 -0.278 0.000 1.385 169 I CB -1.550 36.187 38.000 -0.438 0.000 1.064 169 I HN 0.146 nan 8.210 nan 0.000 0.414 170 G N 0.489 109.267 108.800 -0.037 0.000 2.491 170 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 170 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 170 G C 1.511 176.388 174.900 -0.037 0.000 1.180 170 G CA 0.419 45.538 45.100 0.032 0.000 0.774 170 G HN 0.330 nan 8.290 nan 0.000 0.562 171 Q N 0.197 119.949 119.800 -0.079 0.000 2.096 171 Q HA -0.100 4.240 4.340 0.001 0.000 0.204 171 Q C 2.879 178.848 176.000 -0.051 0.000 0.982 171 Q CA 1.818 57.578 55.803 -0.073 0.000 0.850 171 Q CB -1.135 27.543 28.738 -0.099 0.000 0.901 171 Q HN 0.485 nan 8.270 nan 0.000 0.422 172 T N 1.956 116.473 114.554 -0.062 0.000 2.665 172 T HA -0.166 4.185 4.350 0.001 0.000 0.268 172 T C 1.896 176.573 174.700 -0.038 0.000 1.035 172 T CA 1.055 63.126 62.100 -0.049 0.000 1.151 172 T CB -0.337 68.491 68.868 -0.066 0.000 0.862 172 T HN 0.045 nan 8.240 nan 0.000 0.438 173 L N 1.817 123.006 121.223 -0.057 0.000 1.989 173 L HA -0.112 4.228 4.340 0.001 0.000 0.211 173 L C 2.382 179.252 176.870 -0.001 0.000 1.071 173 L CA 1.712 56.529 54.840 -0.039 0.000 0.749 173 L CB -1.126 40.893 42.059 -0.066 0.000 0.890 173 L HN 0.298 nan 8.230 nan 0.000 0.431 174 D N -0.665 119.733 120.400 -0.004 0.000 2.157 174 D HA -0.252 4.388 4.640 0.001 0.000 0.191 174 D C 2.141 178.463 176.300 0.037 0.000 1.004 174 D CA 1.899 55.908 54.000 0.015 0.000 0.854 174 D CB 0.122 40.922 40.800 0.000 0.000 0.936 174 D HN 0.373 nan 8.370 nan 0.000 0.446 175 L N 0.026 121.262 121.223 0.022 0.000 2.162 175 L HA -0.027 4.313 4.340 0.001 0.000 0.205 175 L C 2.770 179.665 176.870 0.042 0.000 1.086 175 L CA 0.110 54.968 54.840 0.029 0.000 0.778 175 L CB -0.290 41.775 42.059 0.009 0.000 0.928 175 L HN 0.028 nan 8.230 nan 0.000 0.446 176 L N -0.335 120.907 121.223 0.032 0.000 2.129 176 L HA -0.210 4.130 4.340 0.001 0.000 0.212 176 L C 2.309 179.220 176.870 0.068 0.000 1.087 176 L CA 1.425 56.288 54.840 0.037 0.000 0.757 176 L CB -0.808 41.263 42.059 0.020 0.000 0.896 176 L HN 0.273 nan 8.230 nan 0.000 0.434 177 T N -1.002 113.612 114.554 0.100 0.000 3.088 177 T HA 0.167 4.518 4.350 0.001 0.000 0.259 177 T C 0.892 175.753 174.700 0.268 0.000 1.122 177 T CA 0.827 63.035 62.100 0.179 0.000 1.095 177 T CB 0.086 69.078 68.868 0.208 0.000 0.930 177 T HN 0.338 nan 8.240 nan 0.000 0.508 178 A N 2.174 125.109 122.820 0.192 0.000 3.253 178 A HA 0.564 4.885 4.320 0.001 0.000 0.290 178 A C -2.858 174.804 177.584 0.129 0.000 0.950 178 A CA -1.377 50.789 52.037 0.215 0.000 0.986 178 A CB 0.270 19.381 19.000 0.185 0.000 1.104 178 A HN 0.130 nan 8.150 nan 0.000 0.481 179 P HA 0.217 nan 4.420 nan 0.000 0.268 179 P C -0.153 177.182 177.300 0.059 0.000 1.204 179 P CA 0.238 63.374 63.100 0.061 0.000 0.768 179 P CB 0.517 32.243 31.700 0.043 0.000 0.842 180 Q N 1.958 121.782 119.800 0.040 0.000 2.314 180 Q HA 0.446 4.787 4.340 0.001 0.000 0.258 180 Q C 1.043 177.058 176.000 0.025 0.000 0.954 180 Q CA 0.107 55.929 55.803 0.030 0.000 0.890 180 Q CB -0.027 28.721 28.738 0.017 0.000 1.210 180 Q HN 0.732 nan 8.270 nan 0.000 0.410 181 G N 2.333 111.147 108.800 0.024 0.000 2.184 181 G HA2 -0.290 3.671 3.960 0.001 0.000 0.264 181 G HA3 -0.290 3.671 3.960 0.001 0.000 0.264 181 G C -0.119 174.794 174.900 0.021 0.000 0.975 181 G CA 0.165 45.276 45.100 0.018 0.000 0.642 181 G HN 0.668 nan 8.290 nan 0.000 0.536 182 N N 0.547 119.265 118.700 0.030 0.000 2.918 182 N HA 0.392 5.132 4.740 0.001 0.000 0.270 182 N C 0.356 175.876 175.510 0.017 0.000 1.536 182 N CA 0.325 53.387 53.050 0.020 0.000 0.877 182 N CB 1.133 39.632 38.487 0.018 0.000 1.190 182 N HN 0.644 nan 8.380 nan 0.000 0.492 183 V N -0.529 119.394 119.914 0.015 0.000 2.488 183 V HA 0.462 4.582 4.120 0.001 0.000 0.277 183 V C 0.109 176.150 176.094 -0.089 0.000 1.046 183 V CA -0.241 62.058 62.300 -0.001 0.000 0.986 183 V CB 1.412 33.258 31.823 0.039 0.000 0.989 183 V HN 0.192 nan 8.190 nan 0.000 0.475 184 D N 3.862 124.129 120.400 -0.222 0.000 2.668 184 D HA 0.294 4.934 4.640 0.001 0.000 0.247 184 D C 0.856 176.868 176.300 -0.479 0.000 1.268 184 D CA -0.402 53.448 54.000 -0.250 0.000 0.842 184 D CB 0.954 41.648 40.800 -0.176 0.000 1.399 184 D HN 0.550 nan 8.370 nan 0.000 0.530 185 L N 0.905 121.862 121.223 -0.442 0.000 2.270 185 L HA -0.158 4.182 4.340 0.001 0.000 0.217 185 L C 2.340 179.023 176.870 -0.312 0.000 1.107 185 L CA 0.616 55.148 54.840 -0.512 0.000 0.772 185 L CB -0.313 41.529 42.059 -0.361 0.000 0.902 185 L HN 0.282 nan 8.230 nan 0.000 0.439 186 V N 1.412 121.221 119.914 -0.175 0.000 2.490 186 V HA -0.269 3.852 4.120 0.001 0.000 0.250 186 V C 2.698 178.748 176.094 -0.072 0.000 1.061 186 V CA 2.188 64.453 62.300 -0.059 0.000 1.064 186 V CB -0.410 31.394 31.823 -0.032 0.000 0.670 186 V HN 0.654 nan 8.190 nan 0.000 0.461 187 R N -1.425 118.969 120.500 -0.176 0.000 2.275 187 R HA 0.027 4.367 4.340 0.001 0.000 0.199 187 R C 0.514 176.897 176.300 0.138 0.000 0.989 187 R CA 0.363 56.431 56.100 -0.053 0.000 1.016 187 R CB -0.406 29.850 30.300 -0.073 0.000 0.918 187 R HN 0.405 nan 8.270 nan 0.000 0.473 188 F N 3.630 123.588 119.950 0.013 0.000 2.661 188 F HA 0.160 4.687 4.527 0.001 0.000 0.356 188 F C 0.743 176.549 175.800 0.010 0.000 1.244 188 F CA -0.931 57.076 58.000 0.011 0.000 1.290 188 F CB -0.631 38.339 39.000 -0.051 0.000 1.677 188 F HN 0.032 nan 8.300 nan 0.000 0.649 189 T N -3.191 111.493 114.554 0.216 0.000 2.936 189 T HA 0.270 4.620 4.350 0.001 0.000 0.282 189 T C 1.263 176.045 174.700 0.137 0.000 1.003 189 T CA -0.640 61.538 62.100 0.131 0.000 1.005 189 T CB 1.953 70.881 68.868 0.100 0.000 1.097 189 T HN 0.229 nan 8.240 nan 0.000 0.532 190 E N 0.461 120.718 120.200 0.095 0.000 2.072 190 E HA -0.094 4.257 4.350 0.001 0.000 0.191 190 E C 2.000 178.703 176.600 0.173 0.000 0.985 190 E CA 1.229 57.700 56.400 0.118 0.000 0.801 190 E CB -0.088 29.652 29.700 0.068 0.000 0.750 190 E HN 0.654 nan 8.360 nan 0.000 0.452 191 K N 0.364 120.842 120.400 0.129 0.000 2.057 191 K HA -0.159 4.162 4.320 0.001 0.000 0.207 191 K C 2.246 178.924 176.600 0.131 0.000 1.049 191 K CA 0.992 57.351 56.287 0.121 0.000 0.931 191 K CB -0.140 32.413 32.500 0.089 0.000 0.714 191 K HN -0.132 nan 8.250 nan 0.000 0.440 192 R N 1.047 121.629 120.500 0.137 0.000 2.073 192 R HA -0.182 4.159 4.340 0.001 0.000 0.234 192 R C 2.033 178.413 176.300 0.133 0.000 1.134 192 R CA 1.549 57.727 56.100 0.129 0.000 0.952 192 R CB -1.140 29.251 30.300 0.153 0.000 0.850 192 R HN 0.283 nan 8.270 nan 0.000 0.433 193 Y N 1.211 121.562 120.300 0.084 0.000 2.165 193 Y HA -0.190 4.360 4.550 0.001 0.000 0.286 193 Y C 1.850 177.813 175.900 0.106 0.000 1.155 193 Y CA 2.138 60.289 58.100 0.085 0.000 1.164 193 Y CB -0.028 38.479 38.460 0.078 0.000 0.978 193 Y HN 0.052 nan 8.280 nan 0.000 0.513 194 K N -0.659 119.834 120.400 0.156 0.000 2.097 194 K HA -0.115 4.206 4.320 0.001 0.000 0.205 194 K C 2.233 178.867 176.600 0.056 0.000 1.050 194 K CA 1.383 57.738 56.287 0.112 0.000 0.938 194 K CB -0.157 32.445 32.500 0.169 0.000 0.718 194 K HN 0.251 nan 8.250 nan 0.000 0.442 195 S N 1.381 117.130 115.700 0.081 0.000 2.371 195 S HA -0.052 4.419 4.470 0.001 0.000 0.224 195 S C 2.004 176.691 174.600 0.145 0.000 1.029 195 S CA 0.854 59.140 58.200 0.144 0.000 0.978 195 S CB -0.151 63.106 63.200 0.095 0.000 0.833 195 S HN 0.192 nan 8.310 nan 0.000 0.466 196 I N 1.853 122.428 120.570 0.009 0.000 2.127 196 I HA -0.178 3.993 4.170 0.001 0.000 0.241 196 I C 2.463 178.571 176.117 -0.016 0.000 1.075 196 I CA 1.363 62.651 61.300 -0.020 0.000 1.334 196 I CB -0.567 37.375 38.000 -0.097 0.000 1.040 196 I HN 0.263 nan 8.210 nan 0.000 0.405 197 V N -1.283 118.536 119.914 -0.159 0.000 2.667 197 V HA -0.187 3.934 4.120 0.001 0.000 0.252 197 V C 2.377 178.468 176.094 -0.004 0.000 1.065 197 V CA 1.527 63.754 62.300 -0.122 0.000 1.083 197 V CB -0.805 30.864 31.823 -0.256 0.000 0.692 197 V HN 0.393 nan 8.190 nan 0.000 0.468 198 K N -0.732 119.681 120.400 0.021 0.000 2.057 198 K HA -0.148 4.172 4.320 0.001 0.000 0.206 198 K C 2.098 178.697 176.600 -0.002 0.000 1.050 198 K CA 1.954 58.209 56.287 -0.054 0.000 0.935 198 K CB -0.317 32.171 32.500 -0.020 0.000 0.715 198 K HN 0.563 nan 8.250 nan 0.000 0.439 199 Y N 1.151 121.558 120.300 0.177 0.000 2.269 199 Y HA -0.086 4.464 4.550 0.001 0.000 0.294 199 Y C 2.279 178.297 175.900 0.197 0.000 1.120 199 Y CA 1.669 59.944 58.100 0.292 0.000 1.159 199 Y CB 0.088 38.623 38.460 0.125 0.000 1.024 199 Y HN 0.137 nan 8.280 nan 0.000 0.532 200 K N -1.731 118.806 120.400 0.230 0.000 2.305 200 K HA 0.038 4.358 4.320 0.001 0.000 0.199 200 K C 1.056 177.784 176.600 0.213 0.000 1.047 200 K CA 1.777 58.139 56.287 0.125 0.000 0.976 200 K CB -0.066 32.466 32.500 0.052 0.000 0.765 200 K HN 0.065 nan 8.250 nan 0.000 0.474 201 T N -0.252 114.428 114.554 0.209 0.000 3.176 201 T HA 0.258 4.608 4.350 0.001 0.000 0.259 201 T C 1.871 176.620 174.700 0.082 0.000 0.978 201 T CA 0.270 62.473 62.100 0.172 0.000 1.050 201 T CB 0.154 69.118 68.868 0.159 0.000 1.136 201 T HN 0.275 nan 8.240 nan 0.000 0.465 202 A N 1.247 124.104 122.820 0.061 0.000 1.883 202 A HA 0.001 4.321 4.320 0.001 0.000 0.217 202 A C 1.862 179.437 177.584 -0.016 0.000 1.186 202 A CA 1.606 53.627 52.037 -0.025 0.000 0.624 202 A CB -1.047 17.786 19.000 -0.280 0.000 0.822 202 A HN 0.399 nan 8.150 nan 0.000 0.444 203 F N -0.880 119.131 119.950 0.101 0.000 2.075 203 F HA -0.172 4.356 4.527 0.001 0.000 0.297 203 F C 2.446 178.370 175.800 0.207 0.000 1.113 203 F CA 1.902 60.001 58.000 0.164 0.000 1.218 203 F CB -1.107 37.961 39.000 0.114 0.000 0.984 203 F HN 0.547 nan 8.300 nan 0.000 0.472 204 Y N -1.223 119.237 120.300 0.267 0.000 2.337 204 Y HA 0.033 4.583 4.550 0.001 0.000 0.293 204 Y C 2.041 177.950 175.900 0.014 0.000 1.123 204 Y CA 1.130 59.323 58.100 0.156 0.000 1.201 204 Y CB -1.145 37.442 38.460 0.210 0.000 1.011 204 Y HN -0.104 nan 8.280 nan 0.000 0.545 205 S N -0.546 114.731 115.700 -0.706 0.000 2.496 205 S HA 0.144 4.614 4.470 0.001 0.000 0.224 205 S C 0.711 174.690 174.600 -1.035 0.000 0.996 205 S CA 0.930 58.511 58.200 -1.032 0.000 0.927 205 S CB -0.248 62.196 63.200 -1.260 0.000 0.774 205 S HN 0.552 nan 8.310 nan 0.000 0.524 206 F N -2.393 117.433 119.950 -0.207 0.000 2.244 206 F HA 0.292 4.819 4.527 0.001 0.000 0.272 206 F C 1.585 177.387 175.800 0.005 0.000 0.882 206 F CA -0.491 57.445 58.000 -0.107 0.000 1.101 206 F CB -0.222 38.715 39.000 -0.104 0.000 1.097 206 F HN 0.024 nan 8.300 nan 0.000 0.762 207 Y N 1.306 121.678 120.300 0.119 0.000 2.220 207 Y HA -0.117 4.434 4.550 0.001 0.000 0.291 207 Y C 2.208 178.157 175.900 0.082 0.000 1.129 207 Y CA 1.288 59.452 58.100 0.106 0.000 1.161 207 Y CB -0.557 37.989 38.460 0.144 0.000 0.997 207 Y HN 0.075 nan 8.280 nan 0.000 0.522 208 L N 1.255 122.423 121.223 -0.090 0.000 1.990 208 L HA -0.118 4.223 4.340 0.001 0.000 0.213 208 L C -0.842 175.861 176.870 -0.280 0.000 1.072 208 L CA 2.315 57.017 54.840 -0.230 0.000 0.755 208 L CB -1.880 40.109 42.059 -0.116 0.000 0.889 208 L HN 0.089 nan 8.230 nan 0.000 0.432 209 P HA -0.126 nan 4.420 nan 0.000 0.215 209 P C 2.114 179.319 177.300 -0.159 0.000 1.157 209 P CA 1.305 64.310 63.100 -0.159 0.000 0.863 209 P CB -0.107 31.501 31.700 -0.154 0.000 0.787 210 I N -0.092 120.380 120.570 -0.164 0.000 2.226 210 I HA -0.197 3.973 4.170 0.001 0.000 0.245 210 I C 2.264 178.242 176.117 -0.231 0.000 1.100 210 I CA 1.685 62.882 61.300 -0.171 0.000 1.374 210 I CB -1.863 36.073 38.000 -0.107 0.000 1.057 210 I HN -0.089 nan 8.210 nan 0.000 0.413 211 A N 0.718 123.327 122.820 -0.351 0.000 1.933 211 A HA -0.093 4.227 4.320 0.001 0.000 0.218 211 A C 2.576 180.110 177.584 -0.084 0.000 1.175 211 A CA 1.831 53.664 52.037 -0.340 0.000 0.628 211 A CB -0.730 17.874 19.000 -0.660 0.000 0.814 211 A HN 0.412 nan 8.150 nan 0.000 0.444 212 A N -0.032 122.750 122.820 -0.063 0.000 1.908 212 A HA 0.118 4.438 4.320 0.001 0.000 0.218 212 A C 2.492 180.088 177.584 0.020 0.000 1.181 212 A CA 2.177 54.250 52.037 0.060 0.000 0.627 212 A CB -0.995 18.014 19.000 0.016 0.000 0.818 212 A HN 1.073 nan 8.150 nan 0.000 0.445 213 A N -0.888 121.908 122.820 -0.039 0.000 1.969 213 A HA -0.041 4.279 4.320 0.001 0.000 0.218 213 A C 2.237 179.806 177.584 -0.025 0.000 1.169 213 A CA 1.659 53.693 52.037 -0.006 0.000 0.635 213 A CB -0.491 18.496 19.000 -0.022 0.000 0.810 213 A HN 0.542 nan 8.150 nan 0.000 0.445 214 M N -2.006 117.527 119.600 -0.112 0.000 2.067 214 M HA -0.141 4.339 4.480 0.001 0.000 0.260 214 M C 2.141 178.417 176.300 -0.039 0.000 1.069 214 M CA 1.650 56.854 55.300 -0.160 0.000 1.117 214 M CB -0.550 31.810 32.600 -0.399 0.000 1.334 214 M HN 0.503 nan 8.290 nan 0.000 0.407 215 Y N 0.233 120.578 120.300 0.075 0.000 2.207 215 Y HA -0.176 4.375 4.550 0.001 0.000 0.287 215 Y C 2.337 178.189 175.900 -0.081 0.000 1.156 215 Y CA 1.408 59.555 58.100 0.078 0.000 1.182 215 Y CB -0.706 37.805 38.460 0.085 0.000 0.979 215 Y HN 0.238 nan 8.280 nan 0.000 0.521 216 M N -1.307 118.202 119.600 -0.152 0.000 2.374 216 M HA -0.100 4.381 4.480 0.001 0.000 0.264 216 M C 1.879 178.184 176.300 0.009 0.000 1.067 216 M CA 1.412 56.401 55.300 -0.519 0.000 1.103 216 M CB -0.192 32.143 32.600 -0.442 0.000 1.402 216 M HN 0.236 nan 8.290 nan 0.000 0.444 217 A N -0.580 122.280 122.820 0.066 0.000 2.345 217 A HA 0.483 4.803 4.320 0.001 0.000 0.225 217 A C 1.615 179.243 177.584 0.074 0.000 1.243 217 A CA 0.622 52.690 52.037 0.051 0.000 0.875 217 A CB -0.458 18.512 19.000 -0.050 0.000 0.929 217 A HN 0.609 nan 8.150 nan 0.000 0.502 218 G N -0.166 108.720 108.800 0.144 0.000 2.268 218 G HA2 -0.245 3.715 3.960 0.001 0.000 0.240 218 G HA3 -0.245 3.715 3.960 0.001 0.000 0.240 218 G C 0.286 175.272 174.900 0.144 0.000 1.010 218 G CA 0.126 45.323 45.100 0.162 0.000 0.618 218 G HN 0.584 nan 8.290 nan 0.000 0.516 219 I N 3.066 123.689 120.570 0.088 0.000 2.455 219 I HA 0.220 4.391 4.170 0.001 0.000 0.303 219 I C 0.925 177.121 176.117 0.132 0.000 1.180 219 I CA 0.724 62.060 61.300 0.060 0.000 1.469 219 I CB 0.284 38.259 38.000 -0.042 0.000 1.480 219 I HN 0.319 nan 8.210 nan 0.000 0.669 220 D N 3.737 124.264 120.400 0.211 0.000 2.479 220 D HA 0.069 4.710 4.640 0.001 0.000 0.218 220 D C 0.727 177.172 176.300 0.241 0.000 1.177 220 D CA -0.243 53.933 54.000 0.293 0.000 0.830 220 D CB 0.371 41.425 40.800 0.422 0.000 1.014 220 D HN 0.389 nan 8.370 nan 0.000 0.503 221 G N 1.087 110.018 108.800 0.219 0.000 2.441 221 G HA2 0.045 4.006 3.960 0.001 0.000 0.243 221 G HA3 0.045 4.006 3.960 0.001 0.000 0.243 221 G C 0.605 175.631 174.900 0.210 0.000 1.281 221 G CA -0.306 44.899 45.100 0.175 0.000 0.854 221 G HN 0.197 nan 8.290 nan 0.000 0.560 222 E N 1.141 121.427 120.200 0.143 0.000 2.150 222 E HA -0.130 4.220 4.350 0.001 0.000 0.193 222 E C 2.087 178.769 176.600 0.136 0.000 0.985 222 E CA 1.006 57.484 56.400 0.131 0.000 0.814 222 E CB 0.099 29.853 29.700 0.090 0.000 0.752 222 E HN 0.400 nan 8.360 nan 0.000 0.466 223 K N 1.050 121.516 120.400 0.111 0.000 2.155 223 K HA -0.095 4.226 4.320 0.001 0.000 0.203 223 K C 1.626 178.283 176.600 0.096 0.000 1.052 223 K CA 1.419 57.760 56.287 0.090 0.000 0.948 223 K CB 0.088 32.632 32.500 0.074 0.000 0.728 223 K HN 0.211 nan 8.250 nan 0.000 0.448 224 E N -0.922 119.343 120.200 0.109 0.000 2.106 224 E HA -0.163 4.188 4.350 0.001 0.000 0.192 224 E C 1.919 178.546 176.600 0.046 0.000 0.984 224 E CA 0.873 57.315 56.400 0.069 0.000 0.806 224 E CB -0.187 29.541 29.700 0.046 0.000 0.750 224 E HN 0.463 nan 8.360 nan 0.000 0.458 225 H N 0.300 119.402 119.070 0.054 0.000 2.363 225 H HA 0.049 4.605 4.556 0.001 0.000 0.301 225 H C 2.268 177.631 175.328 0.059 0.000 1.074 225 H CA 1.126 57.239 56.048 0.108 0.000 1.354 225 H CB 0.077 29.920 29.762 0.136 0.000 1.397 225 H HN 0.174 nan 8.280 nan 0.000 0.516 226 A N 1.674 124.571 122.820 0.127 0.000 1.917 226 A HA -0.226 4.094 4.320 0.001 0.000 0.219 226 A C 2.209 179.740 177.584 -0.088 0.000 1.182 226 A CA 1.833 53.868 52.037 -0.004 0.000 0.633 226 A CB -0.326 18.682 19.000 0.014 0.000 0.819 226 A HN 0.389 nan 8.150 nan 0.000 0.448 227 N N 0.163 118.835 118.700 -0.046 0.000 2.142 227 N HA -0.041 4.699 4.740 0.001 0.000 0.186 227 N C 1.871 177.270 175.510 -0.185 0.000 1.023 227 N CA 1.526 54.501 53.050 -0.125 0.000 0.852 227 N CB -0.597 37.928 38.487 0.063 0.000 0.998 227 N HN 0.463 nan 8.380 nan 0.000 0.424 228 A N 1.114 123.919 122.820 -0.025 0.000 1.930 228 A HA -0.139 4.182 4.320 0.001 0.000 0.217 228 A C 2.170 179.770 177.584 0.026 0.000 1.175 228 A CA 1.556 53.642 52.037 0.081 0.000 0.627 228 A CB -0.425 18.718 19.000 0.238 0.000 0.815 228 A HN 0.309 nan 8.150 nan 0.000 0.443 229 K N -0.057 120.326 120.400 -0.027 0.000 2.097 229 K HA -0.194 4.126 4.320 0.001 0.000 0.206 229 K C 1.997 178.442 176.600 -0.259 0.000 1.049 229 K CA 1.852 58.035 56.287 -0.174 0.000 0.933 229 K CB -0.133 32.122 32.500 -0.409 0.000 0.717 229 K HN 0.287 nan 8.250 nan 0.000 0.442 230 K N 0.847 121.033 120.400 -0.356 0.000 2.026 230 K HA -0.063 4.258 4.320 0.001 0.000 0.208 230 K C 1.783 178.132 176.600 -0.419 0.000 1.048 230 K CA 1.649 57.654 56.287 -0.470 0.000 0.929 230 K CB -0.163 31.809 32.500 -0.879 0.000 0.713 230 K HN 0.193 nan 8.250 nan 0.000 0.439 231 I N 0.313 120.621 120.570 -0.438 0.000 2.127 231 I HA -0.314 3.856 4.170 0.001 0.000 0.241 231 I C 2.053 178.023 176.117 -0.245 0.000 1.075 231 I CA 1.374 62.446 61.300 -0.380 0.000 1.334 231 I CB -0.287 37.354 38.000 -0.598 0.000 1.040 231 I HN 0.135 nan 8.210 nan 0.000 0.405 232 L N 0.075 121.216 121.223 -0.137 0.000 2.156 232 L HA -0.135 4.206 4.340 0.001 0.000 0.208 232 L C 2.404 179.164 176.870 -0.183 0.000 1.095 232 L CA 0.805 55.618 54.840 -0.045 0.000 0.770 232 L CB -0.366 41.803 42.059 0.183 0.000 0.914 232 L HN 0.259 nan 8.230 nan 0.000 0.439 233 L N -0.739 120.341 121.223 -0.237 0.000 2.275 233 L HA -0.123 4.218 4.340 0.001 0.000 0.215 233 L C 2.528 179.255 176.870 -0.238 0.000 1.119 233 L CA 0.706 55.360 54.840 -0.310 0.000 0.790 233 L CB -0.467 41.361 42.059 -0.386 0.000 0.919 233 L HN 0.300 nan 8.230 nan 0.000 0.443 234 E N 0.125 120.201 120.200 -0.207 0.000 2.076 234 E HA -0.124 4.226 4.350 0.001 0.000 0.190 234 E C 2.271 178.790 176.600 -0.135 0.000 0.979 234 E CA 1.092 57.416 56.400 -0.126 0.000 0.807 234 E CB -0.084 29.534 29.700 -0.137 0.000 0.761 234 E HN 0.501 nan 8.360 nan 0.000 0.454 235 M N 0.065 119.500 119.600 -0.275 0.000 2.159 235 M HA -0.086 4.394 4.480 0.001 0.000 0.263 235 M C 2.305 178.150 176.300 -0.758 0.000 1.063 235 M CA 1.593 56.660 55.300 -0.389 0.000 1.110 235 M CB -0.491 31.814 32.600 -0.492 0.000 1.374 235 M HN 0.116 nan 8.290 nan 0.000 0.411 236 G N 0.039 108.264 108.800 -0.958 0.000 2.446 236 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 236 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 236 G C 1.322 176.162 174.900 -0.100 0.000 1.168 236 G CA 1.180 45.914 45.100 -0.609 0.000 0.771 236 G HN 0.556 nan 8.290 nan 0.000 0.551 237 E N -0.521 119.648 120.200 -0.053 0.000 2.077 237 E HA -0.149 4.201 4.350 0.001 0.000 0.193 237 E C 2.081 178.789 176.600 0.181 0.000 0.989 237 E CA 0.861 57.312 56.400 0.084 0.000 0.800 237 E CB -0.299 29.470 29.700 0.114 0.000 0.746 237 E HN 0.365 nan 8.360 nan 0.000 0.452 238 F N 0.580 120.584 119.950 0.090 0.000 2.126 238 F HA -0.187 4.341 4.527 0.001 0.000 0.299 238 F C 1.833 177.724 175.800 0.152 0.000 1.096 238 F CA 1.476 59.579 58.000 0.172 0.000 1.255 238 F CB -0.682 38.389 39.000 0.120 0.000 0.997 238 F HN 0.122 nan 8.300 nan 0.000 0.479 239 F N 1.065 120.819 119.950 -0.327 0.000 2.171 239 F HA -0.166 4.361 4.527 0.001 0.000 0.300 239 F C 2.503 178.199 175.800 -0.174 0.000 1.090 239 F CA 1.881 59.703 58.000 -0.298 0.000 1.293 239 F CB -0.629 38.437 39.000 0.109 0.000 1.013 239 F HN 0.100 nan 8.300 nan 0.000 0.486 240 Q N 0.782 120.662 119.800 0.134 0.000 2.119 240 Q HA -0.107 4.234 4.340 0.001 0.000 0.201 240 Q C 2.045 178.035 176.000 -0.017 0.000 0.972 240 Q CA 1.870 57.727 55.803 0.089 0.000 0.847 240 Q CB -0.476 28.334 28.738 0.120 0.000 0.903 240 Q HN 0.600 nan 8.270 nan 0.000 0.433 241 I N -0.156 120.361 120.570 -0.089 0.000 2.252 241 I HA -0.272 3.898 4.170 0.001 0.000 0.245 241 I C 2.459 178.374 176.117 -0.336 0.000 1.102 241 I CA 1.237 62.375 61.300 -0.270 0.000 1.385 241 I CB -0.272 37.347 38.000 -0.636 0.000 1.064 241 I HN 0.345 nan 8.210 nan 0.000 0.414 242 Q N 0.636 120.202 119.800 -0.390 0.000 2.124 242 Q HA -0.292 4.048 4.340 0.001 0.000 0.202 242 Q C 1.722 177.510 176.000 -0.352 0.000 0.977 242 Q CA 2.158 57.733 55.803 -0.380 0.000 0.850 242 Q CB 0.011 28.384 28.738 -0.608 0.000 0.901 242 Q HN 0.445 nan 8.270 nan 0.000 0.429 243 D N -0.185 120.004 120.400 -0.353 0.000 2.144 243 D HA -0.163 4.478 4.640 0.001 0.000 0.200 243 D C 1.182 177.412 176.300 -0.117 0.000 0.978 243 D CA 1.416 55.277 54.000 -0.231 0.000 0.833 243 D CB 0.078 40.779 40.800 -0.165 0.000 0.961 243 D HN 0.233 nan 8.370 nan 0.000 0.470 244 D N -0.850 119.513 120.400 -0.061 0.000 2.144 244 D HA -0.175 4.466 4.640 0.001 0.000 0.199 244 D C 1.588 177.869 176.300 -0.032 0.000 0.984 244 D CA 0.698 54.703 54.000 0.009 0.000 0.834 244 D CB -0.440 40.438 40.800 0.130 0.000 0.955 244 D HN 0.389 nan 8.370 nan 0.000 0.465 245 Y N 1.569 121.719 120.300 -0.251 0.000 2.109 245 Y HA -0.123 4.427 4.550 0.001 0.000 0.285 245 Y C 2.232 178.021 175.900 -0.185 0.000 1.131 245 Y CA 1.289 59.210 58.100 -0.297 0.000 1.121 245 Y CB -0.537 37.316 38.460 -1.011 0.000 0.987 245 Y HN -0.148 nan 8.280 nan 0.000 0.495 246 L N 0.430 121.526 121.223 -0.212 0.000 2.089 246 L HA -0.323 4.017 4.340 0.001 0.000 0.213 246 L C 2.217 178.959 176.870 -0.213 0.000 1.079 246 L CA 1.956 56.675 54.840 -0.201 0.000 0.758 246 L CB -0.889 41.099 42.059 -0.117 0.000 0.891 246 L HN 0.354 nan 8.230 nan 0.000 0.433 247 D N -0.108 120.188 120.400 -0.174 0.000 2.149 247 D HA -0.265 4.376 4.640 0.001 0.000 0.194 247 D C 1.953 178.125 176.300 -0.213 0.000 1.001 247 D CA 1.515 55.426 54.000 -0.147 0.000 0.849 247 D CB 0.123 40.866 40.800 -0.096 0.000 0.939 247 D HN 0.181 nan 8.370 nan 0.000 0.449 248 L N -1.631 119.388 121.223 -0.339 0.000 2.388 248 L HA 0.260 4.600 4.340 0.001 0.000 0.209 248 L C 0.986 177.474 176.870 -0.636 0.000 1.061 248 L CA 1.049 55.576 54.840 -0.522 0.000 0.834 248 L CB -0.085 41.548 42.059 -0.710 0.000 1.029 248 L HN 0.017 nan 8.230 nan 0.000 0.473 249 F N -0.323 119.359 119.950 -0.447 0.000 2.704 249 F HA 0.476 5.003 4.527 0.001 0.000 0.304 249 F C 1.464 177.062 175.800 -0.337 0.000 1.094 249 F CA -0.223 57.496 58.000 -0.468 0.000 1.275 249 F CB -0.505 37.971 39.000 -0.873 0.000 1.073 249 F HN 0.046 nan 8.300 nan 0.000 0.586 250 G N -0.330 108.374 108.800 -0.160 0.000 2.537 250 G HA2 0.239 4.199 3.960 0.001 0.000 0.273 250 G HA3 0.239 4.199 3.960 0.001 0.000 0.273 250 G C -1.258 173.614 174.900 -0.046 0.000 1.189 250 G CA -0.276 44.784 45.100 -0.067 0.000 0.881 250 G HN -0.010 nan 8.290 nan 0.000 0.535 251 D N 0.593 120.982 120.400 -0.019 0.000 2.295 251 D HA 0.307 4.947 4.640 0.001 0.000 0.248 251 D C -1.377 174.909 176.300 -0.023 0.000 1.154 251 D CA -2.216 51.775 54.000 -0.016 0.000 0.857 251 D CB 1.844 42.643 40.800 -0.001 0.000 1.117 251 D HN -0.065 nan 8.370 nan 0.000 0.468 252 P HA -0.144 nan 4.420 nan 0.000 0.218 252 P C 1.101 178.391 177.300 -0.017 0.000 1.148 252 P CA 1.178 64.263 63.100 -0.026 0.000 0.822 252 P CB 0.047 31.731 31.700 -0.027 0.000 0.784 253 S N -2.070 113.622 115.700 -0.012 0.000 2.547 253 S HA -0.040 4.430 4.470 0.001 0.000 0.235 253 S C 1.529 176.124 174.600 -0.008 0.000 0.980 253 S CA 0.936 59.131 58.200 -0.008 0.000 0.941 253 S CB -1.148 62.049 63.200 -0.005 0.000 0.763 253 S HN 0.011 nan 8.310 nan 0.000 0.532 254 V N 1.364 121.272 119.914 -0.010 0.000 2.996 254 V HA 0.022 4.142 4.120 0.001 0.000 0.235 254 V C 2.848 178.933 176.094 -0.015 0.000 1.205 254 V CA 1.067 63.361 62.300 -0.010 0.000 1.225 254 V CB -0.829 30.990 31.823 -0.006 0.000 0.995 254 V HN 0.684 nan 8.190 nan 0.000 0.484 255 T N -1.197 113.345 114.554 -0.020 0.000 2.904 255 T HA 0.119 4.470 4.350 0.001 0.000 0.267 255 T C 1.744 176.433 174.700 -0.018 0.000 1.059 255 T CA 1.776 63.861 62.100 -0.025 0.000 1.137 255 T CB -0.006 68.841 68.868 -0.035 0.000 0.879 255 T HN 1.268 nan 8.240 nan 0.000 0.467 256 G N 1.771 110.561 108.800 -0.015 0.000 2.175 256 G HA2 -0.212 3.748 3.960 0.001 0.000 0.244 256 G HA3 -0.212 3.748 3.960 0.001 0.000 0.244 256 G C -0.059 174.841 174.900 -0.000 0.000 0.982 256 G CA 0.352 45.446 45.100 -0.010 0.000 0.641 256 G HN 1.013 nan 8.290 nan 0.000 0.527 257 K N -0.664 119.733 120.400 -0.004 0.000 2.508 257 K HA 0.784 5.105 4.320 0.001 0.000 0.260 257 K C -0.814 175.779 176.600 -0.012 0.000 0.949 257 K CA -1.372 54.917 56.287 0.004 0.000 0.834 257 K CB 1.921 34.431 32.500 0.016 0.000 1.365 257 K HN 0.104 nan 8.250 nan 0.000 0.437 258 I N 1.709 122.274 120.570 -0.008 0.000 2.331 258 I HA 0.263 4.433 4.170 0.001 0.000 0.292 258 I C 0.697 176.796 176.117 -0.031 0.000 0.998 258 I CA -0.453 60.833 61.300 -0.024 0.000 1.267 258 I CB 1.603 39.592 38.000 -0.018 0.000 1.386 258 I HN 0.819 nan 8.210 nan 0.000 0.476 259 G N 2.857 111.622 108.800 -0.058 0.000 2.483 259 G HA2 0.415 4.376 3.960 0.001 0.000 0.248 259 G HA3 0.415 4.376 3.960 0.001 0.000 0.248 259 G C 0.505 175.364 174.900 -0.068 0.000 1.248 259 G CA -0.067 44.991 45.100 -0.069 0.000 0.838 259 G HN 0.737 nan 8.290 nan 0.000 0.566 260 T N -2.062 112.456 114.554 -0.060 0.000 3.253 260 T HA 0.153 4.503 4.350 0.001 0.000 0.299 260 T C 0.668 175.319 174.700 -0.082 0.000 0.927 260 T CA -0.063 61.999 62.100 -0.062 0.000 0.926 260 T CB 0.514 69.365 68.868 -0.027 0.000 1.183 260 T HN 0.287 nan 8.240 nan 0.000 0.557 261 D N 2.046 122.397 120.400 -0.080 0.000 2.117 261 D HA 0.075 4.715 4.640 0.001 0.000 0.198 261 D C 1.880 178.072 176.300 -0.179 0.000 0.982 261 D CA 0.878 54.836 54.000 -0.070 0.000 0.828 261 D CB -0.047 40.745 40.800 -0.013 0.000 0.967 261 D HN 0.463 nan 8.370 nan 0.000 0.464 262 I N 0.510 120.924 120.570 -0.260 0.000 2.202 262 I HA -0.272 3.898 4.170 0.001 0.000 0.242 262 I C 2.262 178.034 176.117 -0.576 0.000 1.091 262 I CA 0.964 61.912 61.300 -0.587 0.000 1.368 262 I CB -0.210 37.564 38.000 -0.377 0.000 1.058 262 I HN -0.109 nan 8.210 nan 0.000 0.410 263 Q N 0.815 120.435 119.800 -0.300 0.000 2.061 263 Q HA -0.205 4.136 4.340 0.001 0.000 0.204 263 Q C 1.452 177.359 176.000 -0.155 0.000 0.984 263 Q CA 1.491 57.175 55.803 -0.199 0.000 0.846 263 Q CB -0.255 28.410 28.738 -0.121 0.000 0.902 263 Q HN 0.384 nan 8.270 nan 0.000 0.421 264 D N -0.233 120.092 120.400 -0.125 0.000 2.352 264 D HA -0.032 4.608 4.640 0.001 0.000 0.232 264 D C -0.205 176.085 176.300 -0.016 0.000 1.055 264 D CA 0.255 54.223 54.000 -0.054 0.000 0.891 264 D CB -0.319 40.465 40.800 -0.026 0.000 0.897 264 D HN 0.206 nan 8.370 nan 0.000 0.529 265 N N 0.782 119.430 118.700 -0.087 0.000 2.735 265 N HA -0.184 4.556 4.740 0.001 0.000 0.248 265 N C -0.868 174.850 175.510 0.346 0.000 1.083 265 N CA 0.438 53.566 53.050 0.130 0.000 0.703 265 N CB -0.575 38.032 38.487 0.201 0.000 1.005 265 N HN -0.026 nan 8.380 nan 0.000 0.550 266 K N 0.050 120.545 120.400 0.158 0.000 2.237 266 K HA 0.190 4.511 4.320 0.001 0.000 0.270 266 K C 0.373 176.859 176.600 -0.190 0.000 1.015 266 K CA -0.397 55.933 56.287 0.071 0.000 0.949 266 K CB 0.864 33.382 32.500 0.030 0.000 0.976 266 K HN 0.321 nan 8.250 nan 0.000 0.472 267 C N 3.365 122.483 119.300 -0.304 0.000 3.183 267 C HA 0.112 4.572 4.460 0.001 0.000 0.545 267 C C 1.112 176.027 174.990 -0.126 0.000 1.044 267 C CA -0.088 58.567 59.018 -0.605 0.000 1.117 267 C CB -2.010 25.640 27.740 -0.149 0.000 1.393 267 C HN 0.663 nan 8.230 nan 0.000 0.611 268 S N 1.502 117.119 115.700 -0.139 0.000 2.617 268 S HA 0.144 4.614 4.470 0.001 0.000 0.259 268 S C 0.623 175.190 174.600 -0.056 0.000 1.301 268 S CA -0.336 57.903 58.200 0.065 0.000 0.984 268 S CB 0.387 63.629 63.200 0.070 0.000 0.954 268 S HN 0.879 nan 8.310 nan 0.000 0.572 269 W N 2.528 123.642 121.300 -0.310 0.000 2.407 269 W HA 0.019 4.679 4.660 0.001 0.000 0.305 269 W C 1.676 177.946 176.519 -0.415 0.000 1.196 269 W CA 1.023 57.965 57.345 -0.671 0.000 1.311 269 W CB -0.526 28.606 29.460 -0.547 0.000 1.135 269 W HN 0.681 nan 8.180 nan 0.000 0.514 270 L N -0.112 121.060 121.223 -0.085 0.000 2.013 270 L HA -0.284 4.056 4.340 0.001 0.000 0.212 270 L C 2.398 178.894 176.870 -0.624 0.000 1.073 270 L CA 1.602 56.198 54.840 -0.407 0.000 0.753 270 L CB -1.720 40.130 42.059 -0.349 0.000 0.890 270 L HN -0.049 nan 8.230 nan 0.000 0.432 271 V N -0.527 119.177 119.914 -0.350 0.000 2.515 271 V HA -0.183 3.937 4.120 0.001 0.000 0.250 271 V C 2.292 178.221 176.094 -0.275 0.000 1.058 271 V CA 1.400 63.555 62.300 -0.242 0.000 1.064 271 V CB 0.307 31.961 31.823 -0.280 0.000 0.675 271 V HN 0.221 nan 8.190 nan 0.000 0.461 272 V N -0.411 119.282 119.914 -0.368 0.000 2.488 272 V HA -0.148 3.973 4.120 0.001 0.000 0.246 272 V C 2.512 178.375 176.094 -0.386 0.000 1.046 272 V CA 1.577 63.690 62.300 -0.311 0.000 1.053 272 V CB -0.518 31.084 31.823 -0.369 0.000 0.679 272 V HN 0.503 nan 8.190 nan 0.000 0.458 273 Q N -1.092 118.336 119.800 -0.621 0.000 2.172 273 Q HA -0.140 4.200 4.340 0.001 0.000 0.200 273 Q C 2.384 178.167 176.000 -0.362 0.000 0.964 273 Q CA 1.657 57.089 55.803 -0.618 0.000 0.855 273 Q CB -0.993 27.143 28.738 -1.003 0.000 0.918 273 Q HN 0.699 nan 8.270 nan 0.000 0.444 274 C N 0.506 119.611 119.300 -0.326 0.000 2.462 274 C HA -0.066 4.395 4.460 0.001 0.000 0.278 274 C C 2.684 177.641 174.990 -0.054 0.000 1.253 274 C CA 0.431 59.368 59.018 -0.135 0.000 1.713 274 C CB -1.061 26.679 27.740 -0.001 0.000 2.049 274 C HN 0.478 nan 8.230 nan 0.000 0.477 275 L N 0.613 121.803 121.223 -0.055 0.000 2.261 275 L HA -0.208 4.132 4.340 0.001 0.000 0.216 275 L C 2.765 179.649 176.870 0.023 0.000 1.114 275 L CA 1.463 56.316 54.840 0.022 0.000 0.777 275 L CB -0.656 41.424 42.059 0.034 0.000 0.910 275 L HN 0.552 nan 8.230 nan 0.000 0.440 276 Q N -0.314 119.458 119.800 -0.048 0.000 2.123 276 Q HA -0.051 4.289 4.340 0.001 0.000 0.196 276 Q C 1.787 177.769 176.000 -0.030 0.000 0.958 276 Q CA 0.836 56.611 55.803 -0.047 0.000 0.841 276 Q CB 0.150 28.830 28.738 -0.097 0.000 0.915 276 Q HN 0.476 nan 8.270 nan 0.000 0.455 277 R N 0.290 120.766 120.500 -0.040 0.000 2.356 277 R HA 0.276 4.616 4.340 0.001 0.000 0.234 277 R C -0.074 176.237 176.300 0.017 0.000 0.929 277 R CA -0.189 55.901 56.100 -0.016 0.000 1.084 277 R CB 0.490 30.773 30.300 -0.029 0.000 1.105 277 R HN -0.011 nan 8.270 nan 0.000 0.515 278 A N 1.698 124.542 122.820 0.040 0.000 2.320 278 A HA 0.236 4.557 4.320 0.001 0.000 0.287 278 A C 0.556 178.184 177.584 0.074 0.000 1.181 278 A CA -0.456 51.628 52.037 0.078 0.000 0.831 278 A CB 0.371 19.450 19.000 0.131 0.000 1.102 278 A HN 0.272 nan 8.150 nan 0.000 0.513 279 T N 0.942 115.535 114.554 0.064 0.000 2.899 279 T HA 0.348 4.699 4.350 0.001 0.000 0.295 279 T C -1.866 172.877 174.700 0.071 0.000 1.033 279 T CA -1.283 60.846 62.100 0.048 0.000 1.084 279 T CB 0.708 69.599 68.868 0.038 0.000 0.979 279 T HN 0.326 nan 8.240 nan 0.000 0.532 280 P HA -0.121 nan 4.420 nan 0.000 0.221 280 P C 1.426 178.776 177.300 0.084 0.000 1.145 280 P CA 0.933 64.048 63.100 0.025 0.000 0.795 280 P CB 0.060 31.740 31.700 -0.033 0.000 0.775 281 E N -0.251 119.992 120.200 0.072 0.000 2.190 281 E HA -0.107 4.243 4.350 0.001 0.000 0.191 281 E C 1.690 178.340 176.600 0.084 0.000 0.978 281 E CA 0.662 57.105 56.400 0.071 0.000 0.839 281 E CB -0.747 28.979 29.700 0.044 0.000 0.787 281 E HN 0.350 nan 8.360 nan 0.000 0.473 282 Q N 0.279 120.132 119.800 0.089 0.000 2.119 282 Q HA -0.139 4.202 4.340 0.001 0.000 0.201 282 Q C 1.913 177.971 176.000 0.097 0.000 0.972 282 Q CA 1.400 57.251 55.803 0.080 0.000 0.847 282 Q CB -0.449 28.336 28.738 0.079 0.000 0.903 282 Q HN 0.340 nan 8.270 nan 0.000 0.433 283 Y N 1.540 121.846 120.300 0.011 0.000 2.207 283 Y HA -0.335 4.215 4.550 0.001 0.000 0.287 283 Y C 2.423 178.325 175.900 0.003 0.000 1.156 283 Y CA 1.848 59.950 58.100 0.004 0.000 1.182 283 Y CB 0.183 38.639 38.460 -0.006 0.000 0.979 283 Y HN 0.075 nan 8.280 nan 0.000 0.521 284 Q N 0.420 120.337 119.800 0.195 0.000 2.137 284 Q HA -0.066 4.274 4.340 0.001 0.000 0.198 284 Q C 2.023 178.038 176.000 0.025 0.000 0.960 284 Q CA 1.715 57.591 55.803 0.121 0.000 0.847 284 Q CB -0.330 28.479 28.738 0.117 0.000 0.915 284 Q HN 0.658 nan 8.270 nan 0.000 0.448 285 I N -0.107 120.476 120.570 0.021 0.000 2.091 285 I HA -0.309 3.861 4.170 0.001 0.000 0.239 285 I C 2.053 178.153 176.117 -0.027 0.000 1.061 285 I CA 1.071 62.371 61.300 -0.000 0.000 1.317 285 I CB -0.474 37.528 38.000 0.004 0.000 1.031 285 I HN 0.281 nan 8.210 nan 0.000 0.401 286 L N 1.317 122.505 121.223 -0.059 0.000 1.989 286 L HA -0.260 4.080 4.340 0.001 0.000 0.211 286 L C 2.534 179.342 176.870 -0.103 0.000 1.071 286 L CA 1.985 56.774 54.840 -0.085 0.000 0.749 286 L CB -0.741 41.226 42.059 -0.154 0.000 0.890 286 L HN 0.129 nan 8.230 nan 0.000 0.431 287 K N -1.051 119.217 120.400 -0.218 0.000 2.362 287 K HA -0.191 4.130 4.320 0.001 0.000 0.202 287 K C 1.299 177.873 176.600 -0.044 0.000 1.045 287 K CA 1.465 57.645 56.287 -0.179 0.000 0.936 287 K CB 0.066 32.454 32.500 -0.186 0.000 0.747 287 K HN 0.420 nan 8.250 nan 0.000 0.467 288 E N -0.302 119.887 120.200 -0.019 0.000 2.460 288 E HA 0.026 4.376 4.350 0.001 0.000 0.200 288 E C 0.280 176.886 176.600 0.011 0.000 1.011 288 E CA 0.391 56.793 56.400 0.003 0.000 0.912 288 E CB 0.495 30.198 29.700 0.004 0.000 0.953 288 E HN 0.378 nan 8.360 nan 0.000 0.494 289 N N -0.948 117.766 118.700 0.024 0.000 2.159 289 N HA 0.028 4.768 4.740 0.001 0.000 0.217 289 N C -0.491 175.046 175.510 0.045 0.000 1.223 289 N CA -0.150 52.909 53.050 0.016 0.000 0.896 289 N CB 0.644 39.124 38.487 -0.013 0.000 1.064 289 N HN -0.014 nan 8.380 nan 0.000 0.518 290 Y N 0.941 121.215 120.300 -0.043 0.000 2.301 290 Y HA 0.445 4.995 4.550 0.001 0.000 0.325 290 Y C 1.360 177.265 175.900 0.009 0.000 1.203 290 Y CA 0.284 58.377 58.100 -0.012 0.000 1.255 290 Y CB 1.023 39.502 38.460 0.033 0.000 1.232 290 Y HN 0.217 nan 8.280 nan 0.000 0.501 291 G N 4.022 112.627 108.800 -0.326 0.000 2.246 291 G HA2 -0.196 3.764 3.960 0.001 0.000 0.273 291 G HA3 -0.196 3.764 3.960 0.001 0.000 0.273 291 G C -0.616 174.234 174.900 -0.082 0.000 1.055 291 G CA 0.100 45.103 45.100 -0.160 0.000 0.851 291 G HN 0.566 nan 8.290 nan 0.000 0.500 292 Q N -1.116 118.620 119.800 -0.107 0.000 2.423 292 Q HA 0.434 4.775 4.340 0.001 0.000 0.278 292 Q C 1.007 176.961 176.000 -0.078 0.000 1.097 292 Q CA -0.515 55.248 55.803 -0.066 0.000 0.809 292 Q CB 1.479 30.189 28.738 -0.046 0.000 1.391 292 Q HN 0.461 nan 8.270 nan 0.000 0.428 293 K N -0.351 120.016 120.400 -0.055 0.000 2.365 293 K HA 0.068 4.388 4.320 0.001 0.000 0.197 293 K C -0.339 176.231 176.600 -0.051 0.000 1.042 293 K CA 0.470 56.726 56.287 -0.052 0.000 0.987 293 K CB 0.240 32.719 32.500 -0.035 0.000 0.779 293 K HN 0.381 nan 8.250 nan 0.000 0.484 294 E N 1.392 121.563 120.200 -0.047 0.000 2.415 294 E HA 0.011 4.361 4.350 0.001 0.000 0.260 294 E C 0.755 177.323 176.600 -0.053 0.000 1.016 294 E CA 0.212 56.586 56.400 -0.043 0.000 0.924 294 E CB 1.159 30.837 29.700 -0.036 0.000 0.961 294 E HN 0.360 nan 8.360 nan 0.000 0.459 295 A N 4.516 127.306 122.820 -0.049 0.000 1.933 295 A HA -0.277 4.043 4.320 0.001 0.000 0.218 295 A C 1.657 179.208 177.584 -0.055 0.000 1.175 295 A CA 1.788 53.791 52.037 -0.055 0.000 0.628 295 A CB -0.423 18.549 19.000 -0.046 0.000 0.814 295 A HN 0.739 nan 8.150 nan 0.000 0.444 296 E N 0.561 120.735 120.200 -0.044 0.000 2.070 296 E HA -0.229 4.121 4.350 0.001 0.000 0.197 296 E C 1.824 178.395 176.600 -0.048 0.000 1.004 296 E CA 1.645 58.022 56.400 -0.040 0.000 0.805 296 E CB -0.286 29.396 29.700 -0.030 0.000 0.744 296 E HN 0.626 nan 8.360 nan 0.000 0.451 297 K N 0.581 120.950 120.400 -0.051 0.000 2.296 297 K HA 0.012 4.333 4.320 0.001 0.000 0.200 297 K C 2.081 178.633 176.600 -0.081 0.000 1.048 297 K CA 0.714 56.968 56.287 -0.055 0.000 0.966 297 K CB 0.187 32.659 32.500 -0.046 0.000 0.754 297 K HN -0.004 nan 8.250 nan 0.000 0.466 298 V N 1.174 121.029 119.914 -0.097 0.000 2.591 298 V HA -0.148 3.972 4.120 0.001 0.000 0.249 298 V C 2.233 178.240 176.094 -0.146 0.000 1.053 298 V CA 1.849 64.068 62.300 -0.135 0.000 1.068 298 V CB -0.259 31.483 31.823 -0.135 0.000 0.689 298 V HN 0.302 nan 8.190 nan 0.000 0.462 299 A N 0.498 123.252 122.820 -0.110 0.000 1.929 299 A HA -0.179 4.141 4.320 0.001 0.000 0.216 299 A C 2.270 179.796 177.584 -0.097 0.000 1.176 299 A CA 1.678 53.656 52.037 -0.099 0.000 0.628 299 A CB -0.458 18.503 19.000 -0.066 0.000 0.816 299 A HN 0.435 nan 8.150 nan 0.000 0.444 300 R N 0.340 120.789 120.500 -0.085 0.000 2.091 300 R HA -0.109 4.231 4.340 0.001 0.000 0.238 300 R C 1.728 177.958 176.300 -0.117 0.000 1.136 300 R CA 2.330 58.386 56.100 -0.074 0.000 0.959 300 R CB -1.328 28.939 30.300 -0.054 0.000 0.856 300 R HN 0.254 nan 8.270 nan 0.000 0.437 301 V N 1.221 121.031 119.914 -0.174 0.000 2.358 301 V HA -0.189 3.931 4.120 0.001 0.000 0.246 301 V C 2.474 178.236 176.094 -0.553 0.000 1.047 301 V CA 2.174 64.280 62.300 -0.323 0.000 1.035 301 V CB -0.584 31.071 31.823 -0.281 0.000 0.658 301 V HN 0.432 nan 8.190 nan 0.000 0.452 302 K N 0.248 120.414 120.400 -0.390 0.000 2.209 302 K HA -0.137 4.184 4.320 0.001 0.000 0.204 302 K C 2.085 178.651 176.600 -0.057 0.000 1.048 302 K CA 1.386 57.499 56.287 -0.291 0.000 0.940 302 K CB -0.193 32.184 32.500 -0.205 0.000 0.729 302 K HN 0.443 nan 8.250 nan 0.000 0.451 303 A N 1.119 123.903 122.820 -0.061 0.000 1.929 303 A HA -0.099 4.221 4.320 0.001 0.000 0.216 303 A C 1.966 179.583 177.584 0.054 0.000 1.176 303 A CA 0.868 52.917 52.037 0.020 0.000 0.628 303 A CB -0.417 18.581 19.000 -0.003 0.000 0.816 303 A HN 0.357 nan 8.150 nan 0.000 0.444 304 L N -1.378 119.850 121.223 0.007 0.000 2.093 304 L HA -0.115 4.225 4.340 0.001 0.000 0.208 304 L C 2.229 179.241 176.870 0.236 0.000 1.085 304 L CA 1.748 56.633 54.840 0.075 0.000 0.755 304 L CB -0.703 41.372 42.059 0.026 0.000 0.904 304 L HN 0.453 nan 8.230 nan 0.000 0.435 305 Y N 0.514 120.885 120.300 0.118 0.000 2.145 305 Y HA -0.175 4.376 4.550 0.001 0.000 0.286 305 Y C 2.603 178.619 175.900 0.193 0.000 1.145 305 Y CA 1.362 59.572 58.100 0.183 0.000 1.148 305 Y CB -0.911 37.733 38.460 0.307 0.000 0.981 305 Y HN 0.386 nan 8.280 nan 0.000 0.507 306 E N -0.153 120.272 120.200 0.376 0.000 2.204 306 E HA -0.198 4.152 4.350 0.001 0.000 0.194 306 E C 2.049 178.731 176.600 0.137 0.000 0.989 306 E CA 0.947 57.480 56.400 0.221 0.000 0.824 306 E CB -0.047 29.778 29.700 0.209 0.000 0.756 306 E HN 0.548 nan 8.360 nan 0.000 0.477 307 E N 0.728 121.011 120.200 0.137 0.000 2.158 307 E HA -0.096 4.254 4.350 0.001 0.000 0.191 307 E C 1.558 178.210 176.600 0.085 0.000 0.982 307 E CA 0.402 56.858 56.400 0.093 0.000 0.823 307 E CB 0.214 29.962 29.700 0.081 0.000 0.766 307 E HN 0.229 nan 8.360 nan 0.000 0.468 308 L N 0.885 122.173 121.223 0.109 0.000 2.611 308 L HA 0.089 4.429 4.340 0.001 0.000 0.229 308 L C 0.071 176.978 176.870 0.062 0.000 1.137 308 L CA 0.019 54.905 54.840 0.077 0.000 0.901 308 L CB 0.132 42.239 42.059 0.080 0.000 1.098 308 L HN 0.116 nan 8.230 nan 0.000 0.456 309 D N 0.245 120.689 120.400 0.074 0.000 2.800 309 D HA -0.197 4.443 4.640 0.001 0.000 0.232 309 D C 1.305 177.637 176.300 0.054 0.000 1.137 309 D CA 0.382 54.413 54.000 0.051 0.000 0.718 309 D CB -0.662 40.159 40.800 0.037 0.000 1.084 309 D HN 0.314 nan 8.370 nan 0.000 0.432 310 L N -0.800 120.468 121.223 0.075 0.000 2.079 310 L HA -0.144 4.197 4.340 0.001 0.000 0.210 310 L C -0.513 176.451 176.870 0.156 0.000 1.081 310 L CA 1.479 56.379 54.840 0.100 0.000 0.752 310 L CB -1.560 40.559 42.059 0.101 0.000 0.896 310 L HN 0.134 nan 8.230 nan 0.000 0.433 311 P HA -0.148 nan 4.420 nan 0.000 0.219 311 P C 1.363 178.704 177.300 0.070 0.000 1.146 311 P CA 1.630 64.729 63.100 -0.002 0.000 0.808 311 P CB 0.078 31.617 31.700 -0.268 0.000 0.779 312 A N -0.969 121.883 122.820 0.053 0.000 1.903 312 A HA -0.049 4.271 4.320 0.001 0.000 0.213 312 A C 2.269 179.896 177.584 0.071 0.000 1.185 312 A CA 0.999 53.060 52.037 0.040 0.000 0.628 312 A CB -1.412 17.603 19.000 0.025 0.000 0.830 312 A HN -0.027 nan 8.150 nan 0.000 0.446 313 V N -0.627 119.360 119.914 0.123 0.000 2.324 313 V HA -0.286 3.834 4.120 0.001 0.000 0.250 313 V C 2.313 178.597 176.094 0.317 0.000 1.060 313 V CA 2.386 64.800 62.300 0.189 0.000 1.042 313 V CB -0.960 30.967 31.823 0.174 0.000 0.650 313 V HN 0.667 nan 8.190 nan 0.000 0.450 314 F N 0.207 120.303 119.950 0.244 0.000 2.102 314 F HA -0.162 4.366 4.527 0.001 0.000 0.298 314 F C 2.096 177.854 175.800 -0.070 0.000 1.105 314 F CA 1.631 59.670 58.000 0.065 0.000 1.239 314 F CB -0.364 38.479 39.000 -0.261 0.000 0.991 314 F HN 0.015 nan 8.300 nan 0.000 0.474 315 L N 0.015 121.051 121.223 -0.311 0.000 2.043 315 L HA -0.263 4.077 4.340 0.001 0.000 0.212 315 L C 2.573 179.266 176.870 -0.294 0.000 1.075 315 L CA 1.858 56.467 54.840 -0.385 0.000 0.752 315 L CB -0.818 41.149 42.059 -0.152 0.000 0.891 315 L HN 0.278 nan 8.230 nan 0.000 0.432 316 Q N -0.510 119.210 119.800 -0.133 0.000 2.079 316 Q HA -0.258 4.083 4.340 0.001 0.000 0.200 316 Q C 2.041 177.987 176.000 -0.091 0.000 0.974 316 Q CA 1.750 57.507 55.803 -0.077 0.000 0.840 316 Q CB -0.536 28.201 28.738 -0.002 0.000 0.898 316 Q HN 0.501 nan 8.270 nan 0.000 0.430 317 Y N 0.899 121.110 120.300 -0.148 0.000 2.165 317 Y HA -0.244 4.306 4.550 0.001 0.000 0.286 317 Y C 2.102 177.865 175.900 -0.228 0.000 1.155 317 Y CA 2.293 60.321 58.100 -0.121 0.000 1.164 317 Y CB -0.193 38.244 38.460 -0.038 0.000 0.978 317 Y HN 0.349 nan 8.280 nan 0.000 0.513 318 E N 0.018 119.982 120.200 -0.392 0.000 2.085 318 E HA -0.261 4.090 4.350 0.001 0.000 0.194 318 E C 1.949 178.383 176.600 -0.276 0.000 0.994 318 E CA 1.817 57.992 56.400 -0.376 0.000 0.801 318 E CB -0.119 29.288 29.700 -0.488 0.000 0.743 318 E HN 0.704 nan 8.360 nan 0.000 0.453 319 E N 0.196 120.276 120.200 -0.199 0.000 2.028 319 E HA -0.178 4.172 4.350 0.001 0.000 0.191 319 E C 1.917 178.431 176.600 -0.144 0.000 0.988 319 E CA 1.350 57.696 56.400 -0.090 0.000 0.799 319 E CB -0.017 29.639 29.700 -0.073 0.000 0.755 319 E HN 0.306 nan 8.360 nan 0.000 0.447 320 D N 0.170 120.444 120.400 -0.209 0.000 2.144 320 D HA -0.134 4.506 4.640 0.001 0.000 0.199 320 D C 1.993 178.127 176.300 -0.278 0.000 0.984 320 D CA 0.894 54.770 54.000 -0.208 0.000 0.834 320 D CB -0.428 40.260 40.800 -0.188 0.000 0.955 320 D HN -0.017 nan 8.370 nan 0.000 0.465 321 S N -0.552 114.851 115.700 -0.496 0.000 2.348 321 S HA -0.228 4.243 4.470 0.001 0.000 0.221 321 S C 2.046 176.427 174.600 -0.366 0.000 1.033 321 S CA 0.821 58.706 58.200 -0.524 0.000 1.010 321 S CB -0.497 62.165 63.200 -0.896 0.000 0.891 321 S HN 0.303 nan 8.310 nan 0.000 0.442 322 Y N 2.022 122.008 120.300 -0.524 0.000 2.165 322 Y HA -0.081 4.469 4.550 0.001 0.000 0.286 322 Y C 2.616 178.300 175.900 -0.360 0.000 1.155 322 Y CA 1.902 59.697 58.100 -0.508 0.000 1.164 322 Y CB -0.711 37.380 38.460 -0.615 0.000 0.978 322 Y HN 0.287 nan 8.280 nan 0.000 0.513 323 S N -1.124 114.439 115.700 -0.229 0.000 2.382 323 S HA -0.230 4.240 4.470 0.001 0.000 0.228 323 S C 1.732 176.207 174.600 -0.209 0.000 1.027 323 S CA 1.442 59.509 58.200 -0.222 0.000 0.991 323 S CB -0.556 62.578 63.200 -0.110 0.000 0.823 323 S HN 0.685 nan 8.310 nan 0.000 0.469 324 H N 1.761 120.669 119.070 -0.270 0.000 2.363 324 H HA 0.087 4.643 4.556 0.001 0.000 0.301 324 H C 1.866 177.050 175.328 -0.239 0.000 1.074 324 H CA 1.292 57.208 56.048 -0.220 0.000 1.354 324 H CB -0.345 29.305 29.762 -0.187 0.000 1.397 324 H HN 0.208 nan 8.280 nan 0.000 0.516 325 I N 0.077 120.394 120.570 -0.422 0.000 2.163 325 I HA -0.277 3.893 4.170 0.001 0.000 0.243 325 I C 2.123 177.971 176.117 -0.447 0.000 1.085 325 I CA 1.114 62.139 61.300 -0.458 0.000 1.347 325 I CB -0.959 36.797 38.000 -0.407 0.000 1.044 325 I HN 0.360 nan 8.210 nan 0.000 0.408 326 M N 0.638 119.942 119.600 -0.493 0.000 2.108 326 M HA -0.170 4.310 4.480 0.001 0.000 0.261 326 M C 2.534 178.657 176.300 -0.294 0.000 1.066 326 M CA 1.968 57.016 55.300 -0.420 0.000 1.107 326 M CB -1.493 30.826 32.600 -0.469 0.000 1.356 326 M HN 0.293 nan 8.290 nan 0.000 0.406 327 A N 0.070 122.726 122.820 -0.273 0.000 1.877 327 A HA -0.143 4.177 4.320 0.001 0.000 0.216 327 A C 2.159 179.613 177.584 -0.218 0.000 1.186 327 A CA 1.350 53.264 52.037 -0.204 0.000 0.620 327 A CB -0.823 18.096 19.000 -0.136 0.000 0.822 327 A HN 0.370 nan 8.150 nan 0.000 0.443 328 L N -0.197 120.854 121.223 -0.286 0.000 2.042 328 L HA -0.165 4.175 4.340 0.001 0.000 0.210 328 L C 2.395 179.173 176.870 -0.154 0.000 1.076 328 L CA 1.509 56.247 54.840 -0.169 0.000 0.749 328 L CB -0.655 41.234 42.059 -0.282 0.000 0.893 328 L HN 0.407 nan 8.230 nan 0.000 0.432 329 I N -1.060 119.355 120.570 -0.258 0.000 2.226 329 I HA -0.301 3.869 4.170 0.001 0.000 0.245 329 I C 2.484 178.497 176.117 -0.173 0.000 1.100 329 I CA 1.158 62.296 61.300 -0.270 0.000 1.374 329 I CB -0.200 37.668 38.000 -0.220 0.000 1.057 329 I HN 0.357 nan 8.210 nan 0.000 0.413 330 E N 0.223 120.326 120.200 -0.162 0.000 2.085 330 E HA -0.325 4.025 4.350 0.001 0.000 0.194 330 E C 2.154 178.656 176.600 -0.163 0.000 0.994 330 E CA 1.474 57.792 56.400 -0.137 0.000 0.801 330 E CB -0.038 29.581 29.700 -0.135 0.000 0.743 330 E HN 0.475 nan 8.360 nan 0.000 0.453 331 Q N -1.065 118.600 119.800 -0.226 0.000 2.245 331 Q HA -0.127 4.214 4.340 0.001 0.000 0.201 331 Q C 0.798 176.518 176.000 -0.467 0.000 0.955 331 Q CA 1.139 56.707 55.803 -0.392 0.000 0.870 331 Q CB 0.258 28.656 28.738 -0.567 0.000 0.945 331 Q HN 0.386 nan 8.270 nan 0.000 0.461 332 Y N -2.073 118.119 120.300 -0.179 0.000 2.432 332 Y HA 0.384 4.934 4.550 0.001 0.000 0.252 332 Y C 1.874 177.667 175.900 -0.178 0.000 1.097 332 Y CA 0.048 58.038 58.100 -0.184 0.000 1.250 332 Y CB 0.535 38.849 38.460 -0.243 0.000 1.245 332 Y HN 0.187 nan 8.280 nan 0.000 0.522 333 A N 1.365 124.157 122.820 -0.046 0.000 1.877 333 A HA 0.059 4.380 4.320 0.001 0.000 0.216 333 A C 1.634 179.311 177.584 0.154 0.000 1.186 333 A CA 0.968 53.044 52.037 0.065 0.000 0.620 333 A CB -1.060 18.016 19.000 0.126 0.000 0.822 333 A HN 0.257 nan 8.150 nan 0.000 0.443 334 A N 0.323 123.184 122.820 0.067 0.000 2.555 334 A HA 0.369 4.689 4.320 0.001 0.000 0.233 334 A C -0.825 176.794 177.584 0.058 0.000 1.060 334 A CA -0.120 51.946 52.037 0.049 0.000 0.759 334 A CB -0.164 18.843 19.000 0.010 0.000 0.995 334 A HN 0.368 nan 8.150 nan 0.000 0.506 335 P HA 0.134 nan 4.420 nan 0.000 0.253 335 P C -0.347 176.969 177.300 0.027 0.000 1.260 335 P CA -0.004 63.112 63.100 0.027 0.000 0.800 335 P CB -0.072 31.637 31.700 0.016 0.000 1.162 336 L N 1.571 122.830 121.223 0.061 0.000 2.418 336 L HA 0.361 4.701 4.340 0.001 0.000 0.265 336 L C -2.066 174.834 176.870 0.051 0.000 1.143 336 L CA -2.087 52.777 54.840 0.040 0.000 0.809 336 L CB -0.444 41.657 42.059 0.069 0.000 1.124 336 L HN -0.198 nan 8.230 nan 0.000 0.456 337 P HA 0.096 nan 4.420 nan 0.000 0.266 337 P C -2.083 175.234 177.300 0.028 0.000 1.215 337 P CA -0.901 62.190 63.100 -0.014 0.000 0.763 337 P CB 0.175 31.838 31.700 -0.062 0.000 0.806 338 P HA -0.178 nan 4.420 nan 0.000 0.221 338 P C 1.171 178.535 177.300 0.106 0.000 1.145 338 P CA 1.278 64.473 63.100 0.158 0.000 0.795 338 P CB -0.182 31.569 31.700 0.086 0.000 0.775 339 A N -0.717 122.121 122.820 0.029 0.000 2.070 339 A HA -0.133 4.187 4.320 0.001 0.000 0.220 339 A C 2.233 179.805 177.584 -0.020 0.000 1.159 339 A CA 1.318 53.364 52.037 0.014 0.000 0.656 339 A CB -1.573 17.425 19.000 -0.004 0.000 0.800 339 A HN 0.035 nan 8.150 nan 0.000 0.453 340 V N -1.007 118.830 119.914 -0.128 0.000 2.233 340 V HA -0.280 3.840 4.120 0.001 0.000 0.247 340 V C 2.289 178.233 176.094 -0.250 0.000 1.050 340 V CA 2.411 64.537 62.300 -0.291 0.000 1.010 340 V CB -0.995 30.456 31.823 -0.619 0.000 0.637 340 V HN 0.623 nan 8.190 nan 0.000 0.444 341 F N -0.713 119.248 119.950 0.019 0.000 2.259 341 F HA 0.014 4.541 4.527 0.001 0.000 0.298 341 F C 2.146 177.959 175.800 0.021 0.000 1.088 341 F CA 0.869 58.881 58.000 0.020 0.000 1.358 341 F CB -0.763 38.225 39.000 -0.020 0.000 1.040 341 F HN 0.015 nan 8.300 nan 0.000 0.505 342 L N -0.045 121.287 121.223 0.183 0.000 2.042 342 L HA -0.162 4.178 4.340 0.001 0.000 0.210 342 L C 2.766 179.706 176.870 0.117 0.000 1.076 342 L CA 1.504 56.409 54.840 0.109 0.000 0.749 342 L CB -1.327 40.776 42.059 0.073 0.000 0.893 342 L HN 0.301 nan 8.230 nan 0.000 0.432 343 G N -0.016 108.861 108.800 0.129 0.000 2.421 343 G HA2 -0.290 3.670 3.960 0.001 0.000 0.216 343 G HA3 -0.290 3.670 3.960 0.001 0.000 0.216 343 G C 1.548 176.524 174.900 0.126 0.000 1.171 343 G CA 0.737 45.943 45.100 0.177 0.000 0.775 343 G HN 0.239 nan 8.290 nan 0.000 0.543 344 L N 1.256 122.579 121.223 0.167 0.000 2.131 344 L HA 0.190 4.531 4.340 0.001 0.000 0.210 344 L C 2.966 179.921 176.870 0.142 0.000 1.092 344 L CA 2.005 56.914 54.840 0.115 0.000 0.759 344 L CB -0.485 41.705 42.059 0.219 0.000 0.903 344 L HN 0.228 nan 8.230 nan 0.000 0.435 345 A N -0.454 122.471 122.820 0.175 0.000 1.929 345 A HA -0.190 4.130 4.320 0.001 0.000 0.216 345 A C 2.523 180.266 177.584 0.265 0.000 1.176 345 A CA 1.412 53.580 52.037 0.220 0.000 0.628 345 A CB -0.613 18.463 19.000 0.127 0.000 0.816 345 A HN 0.495 nan 8.150 nan 0.000 0.444 346 R N -0.520 120.087 120.500 0.177 0.000 2.120 346 R HA -0.145 4.195 4.340 0.001 0.000 0.234 346 R C 1.864 178.226 176.300 0.103 0.000 1.123 346 R CA 1.798 57.986 56.100 0.146 0.000 0.975 346 R CB -0.138 30.217 30.300 0.092 0.000 0.866 346 R HN 0.294 nan 8.270 nan 0.000 0.446 347 K N 0.945 121.351 120.400 0.010 0.000 2.296 347 K HA -0.023 4.298 4.320 0.001 0.000 0.200 347 K C 1.712 178.358 176.600 0.077 0.000 1.048 347 K CA 1.044 57.282 56.287 -0.080 0.000 0.966 347 K CB 0.054 32.306 32.500 -0.415 0.000 0.754 347 K HN 0.517 nan 8.250 nan 0.000 0.466 348 I N -2.967 117.742 120.570 0.231 0.000 4.018 348 I HA 0.227 4.397 4.170 0.001 0.000 0.337 348 I C -0.304 176.071 176.117 0.430 0.000 1.327 348 I CA -0.710 60.809 61.300 0.364 0.000 1.100 348 I CB 0.063 38.424 38.000 0.601 0.000 1.025 348 I HN -0.191 nan 8.210 nan 0.000 0.396 349 Y N 4.349 124.765 120.300 0.193 0.000 2.486 349 Y HA 0.263 4.813 4.550 0.001 0.000 0.348 349 Y C 0.727 176.639 175.900 0.020 0.000 1.000 349 Y CA -0.461 57.683 58.100 0.073 0.000 1.253 349 Y CB 0.117 38.447 38.460 -0.216 0.000 1.140 349 Y HN 0.241 nan 8.280 nan 0.000 0.526 350 K N 3.008 123.198 120.400 -0.350 0.000 3.291 350 K HA -0.233 4.088 4.320 0.001 0.000 0.290 350 K C -0.100 176.438 176.600 -0.102 0.000 1.235 350 K CA 0.849 56.936 56.287 -0.333 0.000 0.848 350 K CB -1.054 31.151 32.500 -0.492 0.000 1.295 350 K HN 0.861 nan 8.250 nan 0.000 0.497 351 R N 0.654 121.142 120.500 -0.020 0.000 2.641 351 R HA 0.237 4.577 4.340 0.001 0.000 0.269 351 R C 0.430 176.720 176.300 -0.017 0.000 1.074 351 R CA -0.246 55.847 56.100 -0.010 0.000 1.133 351 R CB 0.461 30.761 30.300 -0.001 0.000 1.029 351 R HN 0.149 nan 8.270 nan 0.000 0.488 352 R N 0.515 121.007 120.500 -0.013 0.000 2.487 352 R HA 0.113 4.454 4.340 0.001 0.000 0.272 352 R C -0.093 176.195 176.300 -0.021 0.000 0.928 352 R CA -0.012 56.085 56.100 -0.005 0.000 1.077 352 R CB 0.591 30.895 30.300 0.006 0.000 1.265 352 R HN 0.738 nan 8.270 nan 0.000 0.537 353 K N 0.000 120.384 120.400 -0.026 0.000 2.780 353 K HA 0.000 4.320 4.320 0.001 0.000 0.191 353 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 353 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 353 K HN 0.000 nan 8.250 nan 0.000 0.543