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 2ef9_1_B DATA FIRST_RESID 3 DATA SEQUENCE KFLVIAGMNA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGG LGDKSGGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DAPTALPLSQ LEGIIEAILE DATA SEQUENCE IREVASKYYE TI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.694 176.600 0.157 0.000 0.988 3 K CA 0.000 56.363 56.287 0.127 0.000 0.838 3 K CB 0.000 32.571 32.500 0.118 0.000 1.064 4 F N 1.478 121.436 119.950 0.013 0.000 2.607 4 F HA 0.189 4.716 4.527 0.001 0.000 0.374 4 F C -0.107 175.652 175.800 -0.068 0.000 1.104 4 F CA -0.472 57.520 58.000 -0.013 0.000 1.296 4 F CB 0.562 39.543 39.000 -0.032 0.000 1.085 4 F HN 0.397 nan 8.300 nan 0.000 0.584 5 L N 6.924 127.738 121.223 -0.681 0.000 2.295 5 L HA 0.539 4.879 4.340 0.001 0.000 0.285 5 L C -1.232 175.191 176.870 -0.744 0.000 1.035 5 L CA -0.442 54.070 54.840 -0.547 0.000 0.806 5 L CB 1.478 43.326 42.059 -0.351 0.000 1.214 5 L HN 0.356 nan 8.230 nan 0.000 0.426 6 V N 6.997 126.569 119.914 -0.570 0.000 2.380 6 V HA 0.407 4.528 4.120 0.001 0.000 0.286 6 V C -0.055 175.836 176.094 -0.337 0.000 1.015 6 V CA -0.421 61.575 62.300 -0.505 0.000 0.834 6 V CB 1.315 32.706 31.823 -0.721 0.000 1.009 6 V HN 0.573 nan 8.190 nan 0.000 0.428 7 I N 4.625 125.022 120.570 -0.289 0.000 2.304 7 I HA 0.758 4.929 4.170 0.001 0.000 0.291 7 I C 0.448 176.315 176.117 -0.418 0.000 1.018 7 I CA 0.043 61.155 61.300 -0.313 0.000 1.260 7 I CB 1.354 39.162 38.000 -0.320 0.000 1.390 7 I HN 0.685 nan 8.210 nan 0.000 0.475 8 A N 4.520 127.137 122.820 -0.338 0.000 2.566 8 A HA 1.015 5.336 4.320 0.001 0.000 0.292 8 A C -0.184 177.098 177.584 -0.504 0.000 1.112 8 A CA -0.036 51.786 52.037 -0.358 0.000 0.707 8 A CB 1.941 20.872 19.000 -0.115 0.000 1.302 8 A HN 0.885 nan 8.150 nan 0.000 0.409 9 G N -0.713 107.784 108.800 -0.506 0.000 2.403 9 G HA2 0.555 4.516 3.960 0.001 0.000 0.223 9 G HA3 0.555 4.516 3.960 0.001 0.000 0.223 9 G C -0.834 173.834 174.900 -0.388 0.000 1.287 9 G CA -0.053 44.612 45.100 -0.725 0.000 0.982 9 G HN 1.880 nan 8.290 nan 0.000 0.471 10 M N -0.467 118.942 119.600 -0.318 0.000 2.530 10 M HA 0.656 5.136 4.480 0.001 0.000 0.307 10 M C 0.580 176.861 176.300 -0.033 0.000 1.161 10 M CA -0.795 54.443 55.300 -0.104 0.000 0.903 10 M CB 2.122 34.702 32.600 -0.034 0.000 1.711 10 M HN 0.468 nan 8.290 nan 0.000 0.451 11 N N 1.703 120.438 118.700 0.057 0.000 2.037 11 N HA -0.065 4.676 4.740 0.001 0.000 0.196 11 N C 0.039 175.632 175.510 0.139 0.000 1.034 11 N CA 2.320 55.445 53.050 0.125 0.000 0.861 11 N CB 0.182 38.773 38.487 0.174 0.000 1.039 11 N HN 0.817 nan 8.380 nan 0.000 0.427 12 A N -0.861 122.072 122.820 0.190 0.000 2.384 12 A HA 0.588 4.909 4.320 0.001 0.000 0.312 12 A C -0.675 177.091 177.584 0.304 0.000 1.113 12 A CA -0.684 51.517 52.037 0.273 0.000 0.779 12 A CB 1.041 20.307 19.000 0.444 0.000 1.307 12 A HN 0.203 nan 8.150 nan 0.000 0.436 13 I N 2.179 122.976 120.570 0.378 0.000 2.243 13 I HA 0.075 4.245 4.170 0.001 0.000 0.297 13 I C 0.753 177.188 176.117 0.530 0.000 1.161 13 I CA 0.189 61.730 61.300 0.401 0.000 1.298 13 I CB 0.141 38.400 38.000 0.431 0.000 1.475 13 I HN 0.842 nan 8.210 nan 0.000 0.561 14 E N 3.525 123.937 120.200 0.353 0.000 2.274 14 E HA -0.046 4.305 4.350 0.001 0.000 0.194 14 E C 0.287 177.073 176.600 0.310 0.000 0.996 14 E CA 0.389 56.938 56.400 0.248 0.000 0.840 14 E CB 0.144 29.847 29.700 0.004 0.000 0.772 14 E HN 0.711 nan 8.360 nan 0.000 0.491 15 S N -0.580 115.273 115.700 0.255 0.000 2.715 15 S HA 0.000 4.471 4.470 0.001 0.000 0.290 15 S C 0.219 174.926 174.600 0.178 0.000 1.008 15 S CA -0.687 57.633 58.200 0.199 0.000 0.850 15 S CB 0.828 64.096 63.200 0.114 0.000 1.059 15 S HN 0.213 nan 8.310 nan 0.000 0.455 16 E N 1.128 121.404 120.200 0.126 0.000 2.268 16 E HA -0.158 4.192 4.350 0.001 0.000 0.195 16 E C 1.401 178.013 176.600 0.020 0.000 0.995 16 E CA 1.095 57.493 56.400 -0.003 0.000 0.836 16 E CB -0.159 29.443 29.700 -0.164 0.000 0.763 16 E HN 0.786 nan 8.360 nan 0.000 0.491 17 E N 1.278 121.502 120.200 0.041 0.000 2.051 17 E HA -0.193 4.158 4.350 0.001 0.000 0.192 17 E C 2.139 178.758 176.600 0.031 0.000 0.991 17 E CA 1.088 57.506 56.400 0.031 0.000 0.799 17 E CB -0.064 29.657 29.700 0.036 0.000 0.748 17 E HN 0.402 nan 8.360 nan 0.000 0.449 18 L N 0.639 121.883 121.223 0.035 0.000 2.056 18 L HA -0.151 4.189 4.340 0.001 0.000 0.207 18 L C 2.660 179.548 176.870 0.030 0.000 1.078 18 L CA 0.628 55.470 54.840 0.004 0.000 0.749 18 L CB -0.258 41.784 42.059 -0.029 0.000 0.901 18 L HN 0.291 nan 8.230 nan 0.000 0.433 19 L N -0.446 120.827 121.223 0.084 0.000 2.079 19 L HA -0.274 4.067 4.340 0.001 0.000 0.210 19 L C 2.474 179.379 176.870 0.058 0.000 1.081 19 L CA 1.355 56.288 54.840 0.156 0.000 0.752 19 L CB -0.350 41.809 42.059 0.166 0.000 0.896 19 L HN 0.331 nan 8.230 nan 0.000 0.433 20 L N -0.507 120.743 121.223 0.045 0.000 2.093 20 L HA -0.222 4.119 4.340 0.001 0.000 0.208 20 L C 2.648 179.568 176.870 0.084 0.000 1.085 20 L CA 1.100 56.008 54.840 0.113 0.000 0.755 20 L CB -0.447 41.672 42.059 0.100 0.000 0.904 20 L HN 0.252 nan 8.230 nan 0.000 0.435 21 K N 0.253 120.672 120.400 0.032 0.000 2.026 21 K HA -0.145 4.175 4.320 0.001 0.000 0.208 21 K C 1.998 178.566 176.600 -0.052 0.000 1.048 21 K CA 1.394 57.677 56.287 -0.005 0.000 0.929 21 K CB 0.054 32.547 32.500 -0.011 0.000 0.713 21 K HN 0.070 nan 8.250 nan 0.000 0.439 22 V N 0.701 120.606 119.914 -0.014 0.000 2.427 22 V HA -0.144 3.977 4.120 0.001 0.000 0.248 22 V C 2.402 178.497 176.094 0.003 0.000 1.051 22 V CA 2.045 64.360 62.300 0.026 0.000 1.048 22 V CB -0.757 31.140 31.823 0.123 0.000 0.666 22 V HN 0.604 nan 8.190 nan 0.000 0.456 23 G N -0.566 108.160 108.800 -0.122 0.000 2.432 23 G HA2 -0.282 3.679 3.960 0.001 0.000 0.219 23 G HA3 -0.282 3.679 3.960 0.001 0.000 0.219 23 G C 1.505 175.808 174.900 -0.994 0.000 1.135 23 G CA 0.925 45.717 45.100 -0.513 0.000 0.767 23 G HN 0.594 nan 8.290 nan 0.000 0.550 24 E N 0.231 119.859 120.200 -0.954 0.000 2.051 24 E HA -0.183 4.168 4.350 0.001 0.000 0.192 24 E C 2.272 178.584 176.600 -0.481 0.000 0.991 24 E CA 1.415 57.276 56.400 -0.899 0.000 0.799 24 E CB -0.131 29.387 29.700 -0.304 0.000 0.748 24 E HN 0.378 nan 8.360 nan 0.000 0.449 25 E N 0.876 120.900 120.200 -0.293 0.000 2.077 25 E HA -0.154 4.197 4.350 0.001 0.000 0.193 25 E C 1.956 178.424 176.600 -0.220 0.000 0.989 25 E CA 1.417 57.703 56.400 -0.188 0.000 0.800 25 E CB -0.319 29.316 29.700 -0.108 0.000 0.746 25 E HN 0.436 nan 8.360 nan 0.000 0.452 26 I N 0.262 120.697 120.570 -0.225 0.000 2.286 26 I HA -0.242 3.928 4.170 0.001 0.000 0.248 26 I C 2.265 178.142 176.117 -0.400 0.000 1.115 26 I CA 1.170 62.324 61.300 -0.244 0.000 1.392 26 I CB -0.295 37.686 38.000 -0.031 0.000 1.065 26 I HN 0.089 nan 8.210 nan 0.000 0.418 27 K N 1.569 121.728 120.400 -0.402 0.000 2.057 27 K HA -0.190 4.130 4.320 0.001 0.000 0.207 27 K C 2.196 178.632 176.600 -0.273 0.000 1.049 27 K CA 1.494 57.580 56.287 -0.336 0.000 0.931 27 K CB -0.322 31.940 32.500 -0.397 0.000 0.714 27 K HN 0.081 nan 8.250 nan 0.000 0.440 28 R N -0.289 120.059 120.500 -0.254 0.000 2.083 28 R HA -0.118 4.223 4.340 0.001 0.000 0.237 28 R C 1.955 178.138 176.300 -0.196 0.000 1.137 28 R CA 1.603 57.595 56.100 -0.179 0.000 0.951 28 R CB -0.374 29.842 30.300 -0.141 0.000 0.851 28 R HN 0.151 nan 8.270 nan 0.000 0.434 29 L N 0.513 121.589 121.223 -0.245 0.000 2.083 29 L HA -0.125 4.216 4.340 0.001 0.000 0.209 29 L C 2.495 179.162 176.870 -0.338 0.000 1.083 29 L CA 1.757 56.488 54.840 -0.181 0.000 0.752 29 L CB -0.985 40.962 42.059 -0.186 0.000 0.899 29 L HN 0.192 nan 8.230 nan 0.000 0.433 30 S N -1.057 114.219 115.700 -0.706 0.000 2.399 30 S HA -0.161 4.310 4.470 0.001 0.000 0.231 30 S C 1.856 176.414 174.600 -0.070 0.000 1.022 30 S CA 1.084 58.990 58.200 -0.489 0.000 0.983 30 S CB -0.067 62.920 63.200 -0.355 0.000 0.803 30 S HN 0.427 nan 8.310 nan 0.000 0.480 31 E N 0.782 120.915 120.200 -0.111 0.000 2.216 31 E HA 0.017 4.368 4.350 0.001 0.000 0.192 31 E C 1.910 178.459 176.600 -0.084 0.000 0.988 31 E CA 0.524 56.888 56.400 -0.060 0.000 0.834 31 E CB -0.159 29.498 29.700 -0.070 0.000 0.772 31 E HN 0.558 nan 8.360 nan 0.000 0.479 32 K N -0.294 120.010 120.400 -0.161 0.000 2.186 32 K HA 0.021 4.341 4.320 0.001 0.000 0.202 32 K C -0.035 176.287 176.600 -0.464 0.000 1.052 32 K CA 0.399 56.467 56.287 -0.365 0.000 0.965 32 K CB 0.259 32.423 32.500 -0.559 0.000 0.746 32 K HN -0.061 nan 8.250 nan 0.000 0.457 33 F N 1.711 121.737 119.950 0.125 0.000 2.371 33 F HA 0.291 4.819 4.527 0.001 0.000 0.343 33 F C 0.616 176.550 175.800 0.223 0.000 1.150 33 F CA -0.831 57.291 58.000 0.204 0.000 1.220 33 F CB 1.300 40.498 39.000 0.330 0.000 1.475 33 F HN -0.257 nan 8.300 nan 0.000 0.521 34 K N 0.423 120.967 120.400 0.239 0.000 2.360 34 K HA -0.156 4.165 4.320 0.001 0.000 0.201 34 K C 1.514 178.233 176.600 0.197 0.000 1.046 34 K CA 0.703 57.104 56.287 0.190 0.000 0.945 34 K CB 0.118 32.683 32.500 0.108 0.000 0.750 34 K HN 0.420 nan 8.250 nan 0.000 0.464 35 E N 0.632 120.967 120.200 0.226 0.000 2.502 35 E HA 0.008 4.359 4.350 0.001 0.000 0.194 35 E C -0.496 176.215 176.600 0.185 0.000 1.062 35 E CA 0.019 56.528 56.400 0.182 0.000 0.867 35 E CB 0.332 30.134 29.700 0.171 0.000 0.888 35 E HN -0.145 nan 8.360 nan 0.000 0.510 36 V N 0.590 120.635 119.914 0.219 0.000 2.823 36 V HA 0.311 4.431 4.120 0.001 0.000 0.312 36 V C -0.520 175.618 176.094 0.074 0.000 1.072 36 V CA -1.056 61.298 62.300 0.090 0.000 0.937 36 V CB 1.982 33.749 31.823 -0.095 0.000 1.013 36 V HN 0.044 nan 8.190 nan 0.000 0.430 37 E N 2.729 122.892 120.200 -0.061 0.000 2.092 37 E HA 0.463 4.814 4.350 0.001 0.000 0.271 37 E C -1.605 174.922 176.600 -0.121 0.000 0.919 37 E CA -0.446 55.958 56.400 0.006 0.000 0.760 37 E CB 0.731 30.436 29.700 0.008 0.000 1.106 37 E HN 0.475 nan 8.360 nan 0.000 0.408 38 F N 2.969 122.934 119.950 0.025 0.000 2.385 38 F HA 0.376 4.904 4.527 0.001 0.000 0.336 38 F C -0.034 175.766 175.800 0.001 0.000 1.100 38 F CA -0.581 57.420 58.000 0.002 0.000 1.116 38 F CB 1.575 40.594 39.000 0.031 0.000 1.166 38 F HN 0.153 nan 8.300 nan 0.000 0.511 39 V N 4.112 124.101 119.914 0.125 0.000 2.525 39 V HA 0.230 4.351 4.120 0.001 0.000 0.299 39 V C -0.851 175.289 176.094 0.076 0.000 1.034 39 V CA -1.012 61.333 62.300 0.075 0.000 0.863 39 V CB 1.670 33.470 31.823 -0.038 0.000 0.999 39 V HN 0.541 nan 8.190 nan 0.000 0.423 40 F N 5.843 125.793 119.950 0.000 0.000 2.438 40 F HA 0.534 5.061 4.527 0.001 0.000 0.356 40 F C 0.260 176.034 175.800 -0.044 0.000 1.099 40 F CA 0.243 58.229 58.000 -0.024 0.000 1.185 40 F CB 0.546 39.547 39.000 0.002 0.000 1.115 40 F HN 0.385 nan 8.300 nan 0.000 0.526 41 K N 4.517 124.487 120.400 -0.716 0.000 2.318 41 K HA 0.650 4.971 4.320 0.001 0.000 0.249 41 K C -1.576 174.715 176.600 -0.514 0.000 0.942 41 K CA -0.460 55.554 56.287 -0.455 0.000 0.808 41 K CB 1.878 34.120 32.500 -0.428 0.000 1.189 41 K HN 0.708 nan 8.250 nan 0.000 0.428 42 S N 0.882 116.493 115.700 -0.148 0.000 2.580 42 S HA 0.335 4.806 4.470 0.001 0.000 0.281 42 S C -1.818 172.833 174.600 0.084 0.000 1.129 42 S CA -0.550 57.640 58.200 -0.017 0.000 0.862 42 S CB 1.069 64.328 63.200 0.100 0.000 1.090 42 S HN 0.500 nan 8.310 nan 0.000 0.451 43 S N 2.773 118.525 115.700 0.087 0.000 2.462 43 S HA 0.429 4.900 4.470 0.001 0.000 0.294 43 S C 0.644 175.299 174.600 0.091 0.000 1.144 43 S CA -0.620 57.592 58.200 0.020 0.000 1.088 43 S CB 0.515 63.696 63.200 -0.032 0.000 1.009 43 S HN 0.679 nan 8.310 nan 0.000 0.484 44 F N 0.509 120.559 119.950 0.166 0.000 2.780 44 F HA 0.460 4.988 4.527 0.001 0.000 0.299 44 F C 0.362 176.238 175.800 0.127 0.000 1.146 44 F CA -0.333 57.773 58.000 0.177 0.000 1.428 44 F CB -0.040 39.054 39.000 0.158 0.000 1.115 44 F HN 0.452 nan 8.300 nan 0.000 0.583 45 D N 0.194 120.409 120.400 -0.308 0.000 2.878 45 D HA 0.214 4.855 4.640 0.001 0.000 0.211 45 D C -1.519 174.566 176.300 -0.358 0.000 1.271 45 D CA -0.608 53.224 54.000 -0.280 0.000 0.845 45 D CB 1.225 41.880 40.800 -0.241 0.000 1.679 45 D HN -0.165 nan 8.370 nan 0.000 0.536 46 K N 2.957 123.192 120.400 -0.276 0.000 2.231 46 K HA 0.529 4.850 4.320 0.001 0.000 0.255 46 K C 0.435 176.872 176.600 -0.272 0.000 1.108 46 K CA -0.364 55.796 56.287 -0.213 0.000 0.997 46 K CB 0.893 33.332 32.500 -0.101 0.000 1.549 46 K HN 0.452 nan 8.250 nan 0.000 0.419 47 A N 2.537 125.089 122.820 -0.447 0.000 2.235 47 A HA -0.102 4.219 4.320 0.001 0.000 0.208 47 A C 1.013 178.508 177.584 -0.148 0.000 1.172 47 A CA 0.757 52.567 52.037 -0.379 0.000 0.786 47 A CB -0.614 17.978 19.000 -0.680 0.000 0.804 47 A HN 0.812 nan 8.150 nan 0.000 0.479 48 N N -1.579 117.074 118.700 -0.079 0.000 2.365 48 N HA 0.122 4.862 4.740 0.001 0.000 0.257 48 N C -0.281 175.262 175.510 0.055 0.000 1.287 48 N CA -0.752 52.325 53.050 0.045 0.000 0.882 48 N CB 0.484 39.070 38.487 0.165 0.000 1.250 48 N HN -0.061 nan 8.380 nan 0.000 0.507 49 R N 0.676 121.176 120.500 0.001 0.000 2.756 49 R HA 0.073 4.414 4.340 0.001 0.000 0.264 49 R C 0.953 177.271 176.300 0.030 0.000 1.026 49 R CA 0.089 56.200 56.100 0.019 0.000 1.121 49 R CB 0.493 30.794 30.300 0.002 0.000 0.999 49 R HN 0.190 nan 8.270 nan 0.000 0.449 50 S N 0.375 116.101 115.700 0.043 0.000 2.368 50 S HA -0.094 4.377 4.470 0.001 0.000 0.224 50 S C 1.030 175.629 174.600 -0.000 0.000 1.029 50 S CA 1.068 59.287 58.200 0.031 0.000 0.988 50 S CB 0.036 63.261 63.200 0.042 0.000 0.838 50 S HN 0.646 nan 8.310 nan 0.000 0.462 51 S N 0.067 115.766 115.700 -0.000 0.000 2.525 51 S HA 0.375 4.845 4.470 0.001 0.000 0.290 51 S C 0.699 175.251 174.600 -0.080 0.000 1.152 51 S CA -0.697 57.483 58.200 -0.032 0.000 1.072 51 S CB 0.969 64.180 63.200 0.017 0.000 1.027 51 S HN 0.178 nan 8.310 nan 0.000 0.500 52 I N 3.967 124.419 120.570 -0.196 0.000 2.756 52 I HA 0.000 4.171 4.170 0.001 0.000 0.262 52 I C 1.194 177.171 176.117 -0.233 0.000 1.225 52 I CA 1.714 62.863 61.300 -0.251 0.000 1.472 52 I CB -0.314 37.468 38.000 -0.364 0.000 1.094 52 I HN 0.838 nan 8.210 nan 0.000 0.454 53 H N -1.287 117.786 119.070 0.005 0.000 2.529 53 H HA 0.330 4.887 4.556 0.001 0.000 0.277 53 H C 0.949 176.295 175.328 0.029 0.000 1.004 53 H CA -0.259 55.797 56.048 0.013 0.000 1.167 53 H CB 0.167 29.937 29.762 0.014 0.000 1.445 53 H HN 0.164 nan 8.280 nan 0.000 0.554 54 S N 0.368 116.132 115.700 0.107 0.000 2.669 54 S HA 0.126 4.597 4.470 0.001 0.000 0.270 54 S C -0.326 174.345 174.600 0.117 0.000 1.225 54 S CA -0.797 57.472 58.200 0.115 0.000 0.991 54 S CB 0.829 64.082 63.200 0.087 0.000 0.987 54 S HN 0.241 nan 8.310 nan 0.000 0.552 55 F N 1.708 121.664 119.950 0.010 0.000 2.495 55 F HA 0.237 4.765 4.527 0.001 0.000 0.365 55 F C 1.275 177.065 175.800 -0.017 0.000 1.090 55 F CA 0.195 58.190 58.000 -0.009 0.000 1.235 55 F CB 0.390 39.391 39.000 0.002 0.000 1.119 55 F HN 0.538 nan 8.300 nan 0.000 0.562 56 R N 3.161 123.147 120.500 -0.857 0.000 2.164 56 R HA 0.476 4.817 4.340 0.001 0.000 0.198 56 R C 0.561 176.308 176.300 -0.922 0.000 1.028 56 R CA 0.191 55.896 56.100 -0.658 0.000 1.083 56 R CB 0.288 30.364 30.300 -0.374 0.000 1.026 56 R HN 0.890 nan 8.270 nan 0.000 0.514 57 G N -0.573 107.412 108.800 -1.358 0.000 2.350 57 G HA2 -0.078 3.883 3.960 0.001 0.000 0.282 57 G HA3 -0.078 3.883 3.960 0.001 0.000 0.282 57 G C -1.143 173.499 174.900 -0.431 0.000 1.314 57 G CA -0.829 43.827 45.100 -0.740 0.000 0.915 57 G HN 0.276 nan 8.290 nan 0.000 0.499 58 H N 0.249 119.307 119.070 -0.019 0.000 2.542 58 H HA 0.520 5.077 4.556 0.001 0.000 0.283 58 H C 1.172 176.532 175.328 0.053 0.000 1.059 58 H CA 1.067 57.064 56.048 -0.085 0.000 1.162 58 H CB 0.580 30.038 29.762 -0.507 0.000 1.539 58 H HN 1.788 nan 8.280 nan 0.000 0.543 59 G N 0.113 109.041 108.800 0.213 0.000 2.619 59 G HA2 -0.211 3.749 3.960 0.001 0.000 0.686 59 G HA3 -0.211 3.749 3.960 0.001 0.000 0.686 59 G C 0.321 175.402 174.900 0.301 0.000 1.256 59 G CA -0.268 44.975 45.100 0.239 0.000 0.826 59 G HN 0.219 nan 8.290 nan 0.000 0.619 60 L N 0.522 121.865 121.223 0.200 0.000 2.083 60 L HA -0.020 4.320 4.340 0.001 0.000 0.209 60 L C 2.575 179.395 176.870 -0.084 0.000 1.083 60 L CA 3.032 57.777 54.840 -0.157 0.000 0.752 60 L CB -0.987 40.921 42.059 -0.250 0.000 0.899 60 L HN 0.800 nan 8.230 nan 0.000 0.433 61 E N -0.498 119.736 120.200 0.057 0.000 2.017 61 E HA -0.299 4.051 4.350 0.001 0.000 0.193 61 E C 2.049 178.713 176.600 0.106 0.000 0.997 61 E CA 1.709 58.150 56.400 0.068 0.000 0.804 61 E CB -0.815 28.945 29.700 0.100 0.000 0.757 61 E HN 0.593 nan 8.360 nan 0.000 0.448 62 Y N 1.487 121.826 120.300 0.066 0.000 2.165 62 Y HA -0.204 4.347 4.550 0.001 0.000 0.286 62 Y C 2.366 178.316 175.900 0.084 0.000 1.155 62 Y CA 2.100 60.245 58.100 0.075 0.000 1.164 62 Y CB -0.625 37.909 38.460 0.124 0.000 0.978 62 Y HN 0.065 nan 8.280 nan 0.000 0.513 63 G N -0.707 108.266 108.800 0.288 0.000 2.421 63 G HA2 -0.243 3.717 3.960 0.001 0.000 0.216 63 G HA3 -0.243 3.717 3.960 0.001 0.000 0.216 63 G C 1.693 176.648 174.900 0.090 0.000 1.171 63 G CA 1.371 46.623 45.100 0.253 0.000 0.775 63 G HN 0.355 nan 8.290 nan 0.000 0.543 64 V N 0.782 120.697 119.914 0.002 0.000 2.407 64 V HA -0.153 3.968 4.120 0.001 0.000 0.248 64 V C 2.667 178.736 176.094 -0.042 0.000 1.055 64 V CA 2.241 64.522 62.300 -0.033 0.000 1.049 64 V CB -0.364 31.406 31.823 -0.088 0.000 0.662 64 V HN 0.432 nan 8.190 nan 0.000 0.455 65 K N 0.210 120.563 120.400 -0.078 0.000 2.057 65 K HA -0.139 4.182 4.320 0.001 0.000 0.206 65 K C 2.221 178.729 176.600 -0.154 0.000 1.050 65 K CA 1.434 57.650 56.287 -0.117 0.000 0.935 65 K CB -0.312 32.099 32.500 -0.148 0.000 0.715 65 K HN 0.421 nan 8.250 nan 0.000 0.439 66 A N 1.249 123.942 122.820 -0.212 0.000 1.902 66 A HA -0.121 4.200 4.320 0.001 0.000 0.217 66 A C 2.086 179.627 177.584 -0.072 0.000 1.181 66 A CA 1.252 53.175 52.037 -0.189 0.000 0.623 66 A CB -0.591 18.287 19.000 -0.204 0.000 0.818 66 A HN 0.312 nan 8.150 nan 0.000 0.443 67 L N -1.457 119.765 121.223 -0.002 0.000 2.093 67 L HA -0.152 4.188 4.340 0.001 0.000 0.208 67 L C 2.839 179.702 176.870 -0.012 0.000 1.085 67 L CA 1.330 56.196 54.840 0.044 0.000 0.755 67 L CB -0.449 41.678 42.059 0.113 0.000 0.904 67 L HN 0.356 nan 8.230 nan 0.000 0.435 68 R N 0.236 120.716 120.500 -0.033 0.000 2.081 68 R HA -0.212 4.129 4.340 0.001 0.000 0.235 68 R C 2.349 178.602 176.300 -0.078 0.000 1.131 68 R CA 1.508 57.580 56.100 -0.046 0.000 0.960 68 R CB -0.131 30.139 30.300 -0.050 0.000 0.856 68 R HN 0.048 nan 8.270 nan 0.000 0.436 69 K N 0.433 120.771 120.400 -0.103 0.000 2.063 69 K HA -0.109 4.212 4.320 0.001 0.000 0.208 69 K C 1.721 178.220 176.600 -0.169 0.000 1.048 69 K CA 1.516 57.719 56.287 -0.139 0.000 0.928 69 K CB -0.379 32.035 32.500 -0.144 0.000 0.713 69 K HN -0.012 nan 8.250 nan 0.000 0.442 70 V N 1.100 120.928 119.914 -0.143 0.000 2.343 70 V HA -0.223 3.898 4.120 0.001 0.000 0.247 70 V C 2.489 178.536 176.094 -0.077 0.000 1.051 70 V CA 2.189 64.407 62.300 -0.138 0.000 1.036 70 V CB -0.513 31.088 31.823 -0.371 0.000 0.654 70 V HN 0.436 nan 8.190 nan 0.000 0.451 71 K N -0.009 120.350 120.400 -0.069 0.000 2.057 71 K HA -0.195 4.126 4.320 0.001 0.000 0.206 71 K C 2.088 178.658 176.600 -0.049 0.000 1.050 71 K CA 1.736 58.008 56.287 -0.024 0.000 0.935 71 K CB -0.053 32.444 32.500 -0.005 0.000 0.715 71 K HN 0.594 nan 8.250 nan 0.000 0.439 72 E N -0.051 120.092 120.200 -0.094 0.000 2.158 72 E HA -0.147 4.203 4.350 0.001 0.000 0.191 72 E C 1.635 178.122 176.600 -0.188 0.000 0.982 72 E CA 0.742 57.074 56.400 -0.113 0.000 0.823 72 E CB 0.165 29.800 29.700 -0.108 0.000 0.766 72 E HN 0.361 nan 8.360 nan 0.000 0.468 73 E N -0.718 119.288 120.200 -0.323 0.000 2.435 73 E HA -0.050 4.301 4.350 0.001 0.000 0.195 73 E C 0.280 176.386 176.600 -0.823 0.000 1.029 73 E CA 0.469 56.503 56.400 -0.610 0.000 0.865 73 E CB 0.355 29.546 29.700 -0.847 0.000 0.833 73 E HN 0.155 nan 8.360 nan 0.000 0.510 74 F N -1.692 118.198 119.950 -0.100 0.000 2.915 74 F HA 0.321 4.849 4.527 0.001 0.000 0.347 74 F C 1.095 176.856 175.800 -0.065 0.000 1.104 74 F CA 0.208 58.152 58.000 -0.094 0.000 1.126 74 F CB 1.106 40.026 39.000 -0.133 0.000 1.145 74 F HN 0.012 nan 8.300 nan 0.000 0.541 75 G N 2.005 110.850 108.800 0.075 0.000 2.225 75 G HA2 -0.310 3.650 3.960 0.001 0.000 0.267 75 G HA3 -0.310 3.650 3.960 0.001 0.000 0.267 75 G C -0.024 174.922 174.900 0.078 0.000 1.024 75 G CA 0.146 45.280 45.100 0.056 0.000 0.784 75 G HN 0.305 nan 8.290 nan 0.000 0.507 76 L N -0.223 121.056 121.223 0.093 0.000 2.312 76 L HA 0.405 4.746 4.340 0.001 0.000 0.281 76 L C 1.196 178.129 176.870 0.105 0.000 1.070 76 L CA -0.868 54.034 54.840 0.104 0.000 0.805 76 L CB 1.047 43.168 42.059 0.103 0.000 1.174 76 L HN 0.049 nan 8.230 nan 0.000 0.434 77 K N 2.615 123.083 120.400 0.115 0.000 2.336 77 K HA 0.319 4.639 4.320 0.001 0.000 0.262 77 K C -0.571 176.108 176.600 0.130 0.000 0.992 77 K CA -0.197 56.151 56.287 0.101 0.000 0.927 77 K CB 0.712 33.263 32.500 0.086 0.000 0.956 77 K HN 0.313 nan 8.250 nan 0.000 0.495 78 I N 0.610 121.246 120.570 0.110 0.000 2.785 78 I HA 0.277 4.448 4.170 0.001 0.000 0.302 78 I C -0.000 176.172 176.117 0.092 0.000 1.069 78 I CA -0.403 60.980 61.300 0.138 0.000 1.045 78 I CB 1.909 39.990 38.000 0.135 0.000 1.236 78 I HN 0.568 nan 8.210 nan 0.000 0.429 79 T N 2.676 117.284 114.554 0.088 0.000 3.041 79 T HA 0.596 4.947 4.350 0.001 0.000 0.321 79 T C -1.066 173.671 174.700 0.063 0.000 1.184 79 T CA -0.209 61.921 62.100 0.049 0.000 1.050 79 T CB 1.493 70.359 68.868 -0.003 0.000 1.159 79 T HN 0.859 nan 8.240 nan 0.000 0.469 80 T N 2.539 117.137 114.554 0.073 0.000 2.821 80 T HA 0.573 4.923 4.350 0.001 0.000 0.306 80 T C -1.973 172.741 174.700 0.023 0.000 1.313 80 T CA -0.712 61.439 62.100 0.084 0.000 1.012 80 T CB 1.490 70.483 68.868 0.208 0.000 1.298 80 T HN 0.791 nan 8.240 nan 0.000 0.502 81 D N 2.577 122.930 120.400 -0.078 0.000 2.193 81 D HA 0.524 5.165 4.640 0.001 0.000 0.249 81 D C 0.285 176.323 176.300 -0.437 0.000 1.034 81 D CA -0.639 53.224 54.000 -0.229 0.000 0.902 81 D CB 1.083 41.726 40.800 -0.261 0.000 1.182 81 D HN 0.769 nan 8.370 nan 0.000 0.436 82 I N -2.414 117.881 120.570 -0.459 0.000 2.750 82 I HA 0.493 4.663 4.170 0.001 0.000 0.308 82 I C -0.324 175.322 176.117 -0.785 0.000 1.016 82 I CA -0.952 60.059 61.300 -0.483 0.000 1.098 82 I CB 1.865 39.751 38.000 -0.191 0.000 1.279 82 I HN 0.318 nan 8.210 nan 0.000 0.454 83 H N 0.156 119.167 119.070 -0.099 0.000 3.205 83 H HA 0.431 4.988 4.556 0.001 0.000 0.252 83 H C -0.499 174.796 175.328 -0.056 0.000 1.015 83 H CA -0.208 55.796 56.048 -0.074 0.000 1.192 83 H CB 0.757 30.480 29.762 -0.066 0.000 1.474 83 H HN 0.587 nan 8.280 nan 0.000 0.484 84 E N -0.205 119.958 120.200 -0.061 0.000 2.367 84 E HA 0.285 4.636 4.350 0.001 0.000 0.273 84 E C 0.095 176.588 176.600 -0.179 0.000 0.903 84 E CA -0.330 56.037 56.400 -0.055 0.000 0.764 84 E CB 2.496 32.250 29.700 0.089 0.000 1.252 84 E HN -0.024 nan 8.360 nan 0.000 0.446 85 S N 1.481 117.175 115.700 -0.010 0.000 2.380 85 S HA -0.183 4.288 4.470 0.001 0.000 0.229 85 S C 1.546 176.159 174.600 0.022 0.000 1.043 85 S CA 1.819 60.031 58.200 0.019 0.000 1.038 85 S CB -0.259 62.998 63.200 0.095 0.000 0.872 85 S HN 0.729 nan 8.310 nan 0.000 0.456 86 W N 1.802 123.135 121.300 0.055 0.000 2.465 86 W HA -0.051 4.609 4.660 0.001 0.000 0.268 86 W C 1.186 177.733 176.519 0.047 0.000 1.242 86 W CA 0.678 58.050 57.345 0.045 0.000 1.248 86 W CB -0.823 28.662 29.460 0.042 0.000 1.118 86 W HN 0.410 nan 8.180 nan 0.000 0.587 87 Q N 0.902 120.261 119.800 -0.734 0.000 2.378 87 Q HA 0.025 4.366 4.340 0.001 0.000 0.205 87 Q C 2.670 178.526 176.000 -0.240 0.000 0.954 87 Q CA 1.198 56.595 55.803 -0.676 0.000 0.901 87 Q CB -0.282 27.981 28.738 -0.792 0.000 0.981 87 Q HN 0.306 nan 8.270 nan 0.000 0.483 88 A N 1.744 124.479 122.820 -0.141 0.000 1.883 88 A HA -0.290 4.030 4.320 0.001 0.000 0.217 88 A C 1.962 179.533 177.584 -0.022 0.000 1.186 88 A CA 1.782 53.784 52.037 -0.058 0.000 0.624 88 A CB -0.476 18.507 19.000 -0.028 0.000 0.822 88 A HN 0.427 nan 8.150 nan 0.000 0.444 89 E N -0.393 119.811 120.200 0.006 0.000 2.031 89 E HA -0.141 4.209 4.350 0.001 0.000 0.193 89 E C -0.501 176.108 176.600 0.015 0.000 0.994 89 E CA 1.405 57.820 56.400 0.025 0.000 0.800 89 E CB -0.511 29.222 29.700 0.054 0.000 0.752 89 E HN 0.508 nan 8.360 nan 0.000 0.447 90 P HA -0.108 nan 4.420 nan 0.000 0.218 90 P C 1.513 178.788 177.300 -0.043 0.000 1.149 90 P CA 0.964 64.063 63.100 -0.002 0.000 0.817 90 P CB 0.087 31.799 31.700 0.021 0.000 0.785 91 V N 0.917 120.792 119.914 -0.066 0.000 2.453 91 V HA -0.138 3.983 4.120 0.001 0.000 0.247 91 V C 2.831 178.922 176.094 -0.004 0.000 1.048 91 V CA 1.824 64.094 62.300 -0.050 0.000 1.049 91 V CB -1.587 30.224 31.823 -0.020 0.000 0.672 91 V HN 0.085 nan 8.190 nan 0.000 0.457 92 A N -0.338 122.482 122.820 0.000 0.000 2.076 92 A HA -0.257 4.063 4.320 0.001 0.000 0.220 92 A C 2.083 179.676 177.584 0.015 0.000 1.160 92 A CA 1.766 53.811 52.037 0.013 0.000 0.653 92 A CB -0.464 18.544 19.000 0.014 0.000 0.801 92 A HN 0.653 nan 8.150 nan 0.000 0.455 93 E N -0.805 119.399 120.200 0.007 0.000 2.204 93 E HA -0.090 4.261 4.350 0.001 0.000 0.195 93 E C 1.406 178.012 176.600 0.010 0.000 0.990 93 E CA 1.352 57.756 56.400 0.007 0.000 0.821 93 E CB -0.028 29.672 29.700 0.001 0.000 0.750 93 E HN 0.530 nan 8.360 nan 0.000 0.477 94 V N -0.286 119.637 119.914 0.015 0.000 3.371 94 V HA 0.200 4.320 4.120 0.001 0.000 0.246 94 V C 0.686 176.805 176.094 0.043 0.000 1.303 94 V CA 0.293 62.608 62.300 0.024 0.000 1.156 94 V CB 0.609 32.445 31.823 0.021 0.000 0.929 94 V HN 0.088 nan 8.190 nan 0.000 0.459 95 A N 0.808 123.656 122.820 0.047 0.000 2.404 95 A HA 0.222 4.542 4.320 0.001 0.000 0.273 95 A C 0.890 178.504 177.584 0.051 0.000 1.144 95 A CA -0.035 52.037 52.037 0.059 0.000 0.806 95 A CB -0.084 18.954 19.000 0.064 0.000 1.080 95 A HN 0.400 nan 8.150 nan 0.000 0.509 96 D N 1.640 122.073 120.400 0.055 0.000 2.234 96 D HA 0.043 4.684 4.640 0.001 0.000 0.205 96 D C 0.124 176.458 176.300 0.057 0.000 0.962 96 D CA 1.416 55.448 54.000 0.054 0.000 0.855 96 D CB 0.258 41.092 40.800 0.057 0.000 0.951 96 D HN 0.576 nan 8.370 nan 0.000 0.500 97 I N 1.570 122.168 120.570 0.046 0.000 2.478 97 I HA 0.259 4.429 4.170 0.001 0.000 0.287 97 I C -0.388 175.750 176.117 0.035 0.000 1.042 97 I CA -0.586 60.740 61.300 0.044 0.000 1.067 97 I CB 2.707 40.703 38.000 -0.006 0.000 1.233 97 I HN -0.297 nan 8.210 nan 0.000 0.431 98 I N 5.694 126.287 120.570 0.038 0.000 2.371 98 I HA 0.204 4.375 4.170 0.001 0.000 0.290 98 I C 0.177 176.296 176.117 0.003 0.000 1.028 98 I CA -0.189 61.122 61.300 0.019 0.000 1.345 98 I CB 1.213 39.220 38.000 0.013 0.000 1.407 98 I HN 0.596 nan 8.210 nan 0.000 0.501 99 Q N 6.337 126.123 119.800 -0.023 0.000 2.257 99 Q HA 0.418 4.759 4.340 0.001 0.000 0.255 99 Q C -1.086 174.854 176.000 -0.100 0.000 0.920 99 Q CA -0.745 55.029 55.803 -0.049 0.000 0.927 99 Q CB 1.470 30.187 28.738 -0.036 0.000 1.229 99 Q HN 0.476 nan 8.270 nan 0.000 0.433 100 I N 6.439 126.953 120.570 -0.094 0.000 2.330 100 I HA 0.341 4.511 4.170 0.001 0.000 0.289 100 I C -2.175 173.862 176.117 -0.134 0.000 1.001 100 I CA -2.597 58.640 61.300 -0.106 0.000 1.193 100 I CB 0.910 38.874 38.000 -0.059 0.000 1.345 100 I HN 0.499 nan 8.210 nan 0.000 0.461 101 P HA 0.056 nan 4.420 nan 0.000 0.268 101 P C 0.620 177.824 177.300 -0.160 0.000 1.208 101 P CA 0.110 63.106 63.100 -0.173 0.000 0.777 101 P CB 0.904 32.541 31.700 -0.106 0.000 0.875 102 A N 2.139 124.792 122.820 -0.279 0.000 1.883 102 A HA -0.210 4.110 4.320 0.001 0.000 0.217 102 A C 1.680 179.258 177.584 -0.010 0.000 1.186 102 A CA 1.755 53.635 52.037 -0.261 0.000 0.624 102 A CB -1.660 17.089 19.000 -0.418 0.000 0.822 102 A HN 0.510 nan 8.150 nan 0.000 0.444 103 F N -0.237 119.747 119.950 0.057 0.000 2.408 103 F HA 0.017 4.545 4.527 0.001 0.000 0.300 103 F C 1.607 177.528 175.800 0.202 0.000 1.090 103 F CA 0.411 58.543 58.000 0.220 0.000 1.427 103 F CB -0.592 38.481 39.000 0.123 0.000 1.070 103 F HN 0.099 nan 8.300 nan 0.000 0.549 104 L N -0.557 120.825 121.223 0.264 0.000 2.667 104 L HA 0.080 4.421 4.340 0.001 0.000 0.232 104 L C 1.997 178.940 176.870 0.121 0.000 1.138 104 L CA -0.040 54.901 54.840 0.168 0.000 0.921 104 L CB -0.680 41.437 42.059 0.097 0.000 1.180 104 L HN 0.242 nan 8.230 nan 0.000 0.487 105 C N -1.074 118.301 119.300 0.125 0.000 2.413 105 C HA -0.034 4.426 4.460 0.001 0.000 0.292 105 C C 2.221 177.264 174.990 0.089 0.000 1.435 105 C CA 0.045 59.098 59.018 0.059 0.000 1.791 105 C CB -0.876 26.851 27.740 -0.022 0.000 1.784 105 C HN 0.446 nan 8.230 nan 0.000 0.548 106 R N 0.010 120.600 120.500 0.151 0.000 2.397 106 R HA 0.168 4.508 4.340 0.001 0.000 0.241 106 R C 0.153 176.490 176.300 0.062 0.000 0.914 106 R CA 0.125 56.291 56.100 0.109 0.000 1.071 106 R CB -0.133 30.254 30.300 0.145 0.000 1.116 106 R HN 0.597 nan 8.270 nan 0.000 0.524 107 Q N 1.309 121.146 119.800 0.062 0.000 2.402 107 Q HA 0.100 4.441 4.340 0.001 0.000 0.238 107 Q C 0.801 176.821 176.000 0.033 0.000 1.126 107 Q CA 0.177 56.006 55.803 0.043 0.000 0.904 107 Q CB 0.845 29.612 28.738 0.049 0.000 1.357 107 Q HN 0.047 nan 8.270 nan 0.000 0.491 108 T N 1.459 116.027 114.554 0.024 0.000 2.620 108 T HA -0.201 4.150 4.350 0.001 0.000 0.267 108 T C 0.916 175.637 174.700 0.035 0.000 1.044 108 T CA 1.859 63.971 62.100 0.021 0.000 1.161 108 T CB 0.058 68.928 68.868 0.004 0.000 0.862 108 T HN 0.483 nan 8.240 nan 0.000 0.438 109 D N 0.589 121.012 120.400 0.038 0.000 2.178 109 D HA -0.022 4.618 4.640 0.001 0.000 0.201 109 D C 2.014 178.339 176.300 0.042 0.000 0.980 109 D CA 0.474 54.503 54.000 0.047 0.000 0.842 109 D CB -0.390 40.441 40.800 0.052 0.000 0.948 109 D HN 0.189 nan 8.370 nan 0.000 0.472 110 L N 0.495 121.737 121.223 0.032 0.000 2.027 110 L HA -0.065 4.276 4.340 0.001 0.000 0.206 110 L C 2.223 179.100 176.870 0.012 0.000 1.074 110 L CA 1.239 56.087 54.840 0.013 0.000 0.745 110 L CB -0.497 41.566 42.059 0.006 0.000 0.898 110 L HN -0.018 nan 8.230 nan 0.000 0.433 111 L N -1.341 119.895 121.223 0.022 0.000 2.017 111 L HA -0.252 4.088 4.340 0.001 0.000 0.208 111 L C 2.481 179.375 176.870 0.041 0.000 1.073 111 L CA 1.327 56.183 54.840 0.027 0.000 0.745 111 L CB -0.600 41.477 42.059 0.031 0.000 0.894 111 L HN 0.278 nan 8.230 nan 0.000 0.432 112 L N -0.540 120.717 121.223 0.055 0.000 2.046 112 L HA -0.192 4.149 4.340 0.001 0.000 0.208 112 L C 2.885 179.786 176.870 0.051 0.000 1.077 112 L CA 1.122 56.006 54.840 0.072 0.000 0.747 112 L CB -0.775 41.342 42.059 0.096 0.000 0.896 112 L HN 0.250 nan 8.230 nan 0.000 0.432 113 A N 0.077 122.922 122.820 0.041 0.000 1.933 113 A HA -0.173 4.148 4.320 0.001 0.000 0.218 113 A C 2.528 180.124 177.584 0.019 0.000 1.175 113 A CA 1.789 53.844 52.037 0.031 0.000 0.628 113 A CB -0.632 18.383 19.000 0.024 0.000 0.814 113 A HN 0.411 nan 8.150 nan 0.000 0.444 114 A N -0.157 122.671 122.820 0.013 0.000 1.873 114 A HA 0.205 4.526 4.320 0.001 0.000 0.215 114 A C 2.533 180.130 177.584 0.022 0.000 1.186 114 A CA 2.010 54.054 52.037 0.011 0.000 0.616 114 A CB -1.097 17.906 19.000 0.006 0.000 0.823 114 A HN 1.057 nan 8.150 nan 0.000 0.442 115 A N -0.101 122.736 122.820 0.028 0.000 1.908 115 A HA -0.213 4.107 4.320 0.001 0.000 0.218 115 A C 2.139 179.735 177.584 0.019 0.000 1.181 115 A CA 2.091 54.145 52.037 0.029 0.000 0.627 115 A CB -0.529 18.494 19.000 0.037 0.000 0.818 115 A HN 0.546 nan 8.150 nan 0.000 0.445 116 K N -0.185 120.227 120.400 0.020 0.000 2.211 116 K HA -0.171 4.149 4.320 0.001 0.000 0.204 116 K C 1.936 178.544 176.600 0.014 0.000 1.047 116 K CA 1.895 58.190 56.287 0.013 0.000 0.935 116 K CB -0.353 32.159 32.500 0.020 0.000 0.728 116 K HN 0.667 nan 8.250 nan 0.000 0.452 117 T N -3.212 111.352 114.554 0.017 0.000 3.007 117 T HA 0.025 4.376 4.350 0.001 0.000 0.270 117 T C 1.466 176.177 174.700 0.018 0.000 1.107 117 T CA 1.144 63.254 62.100 0.018 0.000 1.118 117 T CB -0.259 68.620 68.868 0.018 0.000 0.889 117 T HN 0.447 nan 8.240 nan 0.000 0.506 118 G N 1.234 110.044 108.800 0.017 0.000 2.199 118 G HA2 -0.240 3.721 3.960 0.001 0.000 0.254 118 G HA3 -0.240 3.721 3.960 0.001 0.000 0.254 118 G C 0.376 175.292 174.900 0.026 0.000 0.982 118 G CA -0.003 45.108 45.100 0.017 0.000 0.632 118 G HN 0.636 nan 8.290 nan 0.000 0.529 119 R N 0.725 121.244 120.500 0.032 0.000 2.652 119 R HA 0.700 5.041 4.340 0.001 0.000 0.271 119 R C 0.882 177.217 176.300 0.058 0.000 1.129 119 R CA 0.249 56.376 56.100 0.044 0.000 1.200 119 R CB -0.012 30.314 30.300 0.042 0.000 1.146 119 R HN 0.706 nan 8.270 nan 0.000 0.581 120 A N 0.723 123.594 122.820 0.084 0.000 2.351 120 A HA 0.426 4.746 4.320 0.001 0.000 0.257 120 A C -0.316 177.347 177.584 0.131 0.000 1.087 120 A CA -0.406 51.709 52.037 0.130 0.000 0.798 120 A CB 0.596 19.728 19.000 0.219 0.000 1.033 120 A HN 0.325 nan 8.150 nan 0.000 0.488 121 V N 2.526 122.531 119.914 0.153 0.000 2.588 121 V HA 0.375 4.495 4.120 0.001 0.000 0.304 121 V C -0.044 176.164 176.094 0.191 0.000 1.042 121 V CA -0.766 61.608 62.300 0.123 0.000 0.877 121 V CB 1.694 33.560 31.823 0.071 0.000 0.996 121 V HN 0.972 nan 8.190 nan 0.000 0.425 122 N N 3.318 122.093 118.700 0.125 0.000 2.479 122 N HA 0.540 5.281 4.740 0.001 0.000 0.261 122 N C -1.405 174.119 175.510 0.023 0.000 0.979 122 N CA -0.382 52.736 53.050 0.113 0.000 0.930 122 N CB 1.822 40.314 38.487 0.008 0.000 1.172 122 N HN 0.449 nan 8.380 nan 0.000 0.499 123 V N 3.858 123.785 119.914 0.022 0.000 2.370 123 V HA 0.263 4.384 4.120 0.001 0.000 0.279 123 V C 0.210 176.251 176.094 -0.088 0.000 1.029 123 V CA -0.750 61.529 62.300 -0.034 0.000 0.870 123 V CB 1.172 32.985 31.823 -0.016 0.000 0.984 123 V HN 0.570 nan 8.190 nan 0.000 0.451 124 K N 3.874 124.184 120.400 -0.151 0.000 2.379 124 K HA 0.176 4.497 4.320 0.001 0.000 0.284 124 K C 0.086 176.560 176.600 -0.210 0.000 1.044 124 K CA -0.188 55.965 56.287 -0.225 0.000 0.974 124 K CB 0.687 33.007 32.500 -0.301 0.000 0.962 124 K HN 0.623 nan 8.250 nan 0.000 0.474 125 K N 1.673 121.945 120.400 -0.214 0.000 2.412 125 K HA 0.081 4.401 4.320 0.001 0.000 0.284 125 K C 0.288 176.680 176.600 -0.348 0.000 1.046 125 K CA -0.094 56.051 56.287 -0.237 0.000 0.999 125 K CB 0.395 32.776 32.500 -0.198 0.000 0.941 125 K HN 0.697 nan 8.250 nan 0.000 0.474 126 G N 3.311 111.807 108.800 -0.506 0.000 2.414 126 G HA2 -0.087 3.873 3.960 0.001 0.000 0.236 126 G HA3 -0.087 3.873 3.960 0.001 0.000 0.236 126 G C 0.162 174.595 174.900 -0.778 0.000 1.293 126 G CA -0.411 44.139 45.100 -0.917 0.000 0.869 126 G HN 0.814 nan 8.290 nan 0.000 0.556 127 Q N 0.905 120.419 119.800 -0.477 0.000 2.500 127 Q HA -0.031 4.309 4.340 0.001 0.000 0.213 127 Q C 1.482 177.420 176.000 -0.103 0.000 0.974 127 Q CA 1.196 56.892 55.803 -0.179 0.000 0.918 127 Q CB -0.160 28.605 28.738 0.044 0.000 0.980 127 Q HN 0.832 nan 8.270 nan 0.000 0.505 128 F N -3.091 116.872 119.950 0.021 0.000 2.678 128 F HA 0.375 4.903 4.527 0.001 0.000 0.305 128 F C 0.157 175.937 175.800 -0.034 0.000 1.090 128 F CA -0.903 57.098 58.000 0.002 0.000 1.272 128 F CB 0.056 39.064 39.000 0.013 0.000 1.060 128 F HN -0.138 nan 8.300 nan 0.000 0.576 129 L N 1.878 122.921 121.223 -0.300 0.000 2.334 129 L HA 0.738 5.079 4.340 0.001 0.000 0.277 129 L C 0.235 176.951 176.870 -0.256 0.000 1.075 129 L CA -1.079 53.635 54.840 -0.211 0.000 0.804 129 L CB 1.193 43.054 42.059 -0.329 0.000 1.174 129 L HN 0.224 nan 8.230 nan 0.000 0.438 130 A N 5.414 128.040 122.820 -0.322 0.000 2.302 130 A HA 0.584 4.905 4.320 0.001 0.000 0.285 130 A C -1.854 175.289 177.584 -0.734 0.000 1.105 130 A CA -1.208 50.428 52.037 -0.667 0.000 0.816 130 A CB 0.084 18.525 19.000 -0.931 0.000 1.067 130 A HN 0.727 nan 8.150 nan 0.000 0.489 131 P HA -0.211 nan 4.420 nan 0.000 0.215 131 P C 1.004 178.275 177.300 -0.049 0.000 1.163 131 P CA 2.379 65.266 63.100 -0.355 0.000 0.894 131 P CB -0.155 31.383 31.700 -0.271 0.000 0.791 132 W N -0.614 120.824 121.300 0.230 0.000 2.525 132 W HA -0.003 4.658 4.660 0.001 0.000 0.259 132 W C 0.989 177.548 176.519 0.068 0.000 1.253 132 W CA 0.602 58.132 57.345 0.307 0.000 1.262 132 W CB -1.834 27.761 29.460 0.225 0.000 1.122 132 W HN -0.107 nan 8.180 nan 0.000 0.607 133 D N 0.921 121.281 120.400 -0.068 0.000 2.348 133 D HA -0.130 4.510 4.640 0.001 0.000 0.216 133 D C 2.134 178.377 176.300 -0.096 0.000 0.970 133 D CA 2.004 55.978 54.000 -0.043 0.000 0.889 133 D CB -0.503 40.251 40.800 -0.077 0.000 0.912 133 D HN 0.397 nan 8.370 nan 0.000 0.524 134 T N -1.874 112.637 114.554 -0.071 0.000 3.055 134 T HA -0.056 4.295 4.350 0.001 0.000 0.265 134 T C 1.726 176.222 174.700 -0.340 0.000 1.111 134 T CA 0.492 62.546 62.100 -0.077 0.000 1.118 134 T CB 0.136 69.078 68.868 0.122 0.000 0.909 134 T HN 0.070 nan 8.240 nan 0.000 0.501 135 K N 1.625 121.551 120.400 -0.789 0.000 2.063 135 K HA -0.159 4.161 4.320 0.001 0.000 0.208 135 K C 2.044 178.310 176.600 -0.557 0.000 1.048 135 K CA 1.797 57.299 56.287 -1.308 0.000 0.928 135 K CB -0.356 31.203 32.500 -1.568 0.000 0.713 135 K HN 0.526 nan 8.250 nan 0.000 0.442 136 N N -0.301 118.194 118.700 -0.341 0.000 2.244 136 N HA -0.124 4.616 4.740 0.001 0.000 0.183 136 N C 1.673 177.104 175.510 -0.131 0.000 1.016 136 N CA 0.873 53.810 53.050 -0.189 0.000 0.866 136 N CB 0.144 38.556 38.487 -0.125 0.000 0.980 136 N HN -0.039 nan 8.380 nan 0.000 0.430 137 V N 0.697 120.537 119.914 -0.122 0.000 2.295 137 V HA -0.193 3.927 4.120 0.001 0.000 0.246 137 V C 2.232 178.299 176.094 -0.045 0.000 1.049 137 V CA 1.335 63.598 62.300 -0.061 0.000 1.024 137 V CB -0.451 31.346 31.823 -0.044 0.000 0.648 137 V HN 0.141 nan 8.190 nan 0.000 0.447 138 V N 0.095 119.966 119.914 -0.072 0.000 2.343 138 V HA -0.314 3.806 4.120 0.001 0.000 0.247 138 V C 2.474 178.561 176.094 -0.012 0.000 1.051 138 V CA 2.395 64.680 62.300 -0.023 0.000 1.036 138 V CB -0.640 31.175 31.823 -0.013 0.000 0.654 138 V HN 0.711 nan 8.190 nan 0.000 0.451 139 E N 0.273 120.443 120.200 -0.051 0.000 2.110 139 E HA -0.269 4.082 4.350 0.001 0.000 0.193 139 E C 2.238 178.865 176.600 0.044 0.000 0.988 139 E CA 1.437 57.831 56.400 -0.011 0.000 0.804 139 E CB -0.064 29.602 29.700 -0.057 0.000 0.745 139 E HN 0.587 nan 8.360 nan 0.000 0.458 140 K N 0.160 120.569 120.400 0.015 0.000 2.057 140 K HA -0.124 4.197 4.320 0.001 0.000 0.207 140 K C 2.284 178.960 176.600 0.127 0.000 1.049 140 K CA 1.300 57.618 56.287 0.052 0.000 0.931 140 K CB -0.111 32.396 32.500 0.011 0.000 0.714 140 K HN 0.217 nan 8.250 nan 0.000 0.440 141 L N 1.020 122.290 121.223 0.078 0.000 2.056 141 L HA -0.189 4.152 4.340 0.001 0.000 0.207 141 L C 2.282 179.200 176.870 0.079 0.000 1.078 141 L CA 1.329 56.213 54.840 0.073 0.000 0.749 141 L CB -0.291 41.797 42.059 0.047 0.000 0.901 141 L HN 0.131 nan 8.230 nan 0.000 0.433 142 K N -0.533 119.916 120.400 0.082 0.000 2.057 142 K HA -0.205 4.115 4.320 0.001 0.000 0.207 142 K C 2.075 178.727 176.600 0.088 0.000 1.049 142 K CA 1.499 57.828 56.287 0.070 0.000 0.931 142 K CB -0.278 32.263 32.500 0.069 0.000 0.714 142 K HN 0.086 nan 8.250 nan 0.000 0.440 143 F N 1.233 121.181 119.950 -0.004 0.000 2.171 143 F HA -0.105 4.423 4.527 0.001 0.000 0.300 143 F C 1.881 177.682 175.800 0.002 0.000 1.090 143 F CA 1.654 59.653 58.000 -0.002 0.000 1.293 143 F CB -0.345 38.652 39.000 -0.005 0.000 1.013 143 F HN -0.011 nan 8.300 nan 0.000 0.486 144 G N -1.196 107.669 108.800 0.109 0.000 2.920 144 G HA2 0.275 4.236 3.960 0.001 0.000 0.208 144 G HA3 0.275 4.236 3.960 0.001 0.000 0.208 144 G C 1.282 176.159 174.900 -0.037 0.000 1.159 144 G CA 0.336 45.450 45.100 0.024 0.000 0.784 144 G HN 0.967 nan 8.290 nan 0.000 0.535 145 G N -1.397 107.372 108.800 -0.051 0.000 2.141 145 G HA2 0.115 4.075 3.960 0.001 0.000 0.231 145 G HA3 0.115 4.075 3.960 0.001 0.000 0.231 145 G C 0.514 175.407 174.900 -0.010 0.000 0.984 145 G CA 0.154 45.227 45.100 -0.044 0.000 0.660 145 G HN 1.327 nan 8.290 nan 0.000 0.525 146 A N -0.531 122.294 122.820 0.009 0.000 2.477 146 A HA 0.723 5.044 4.320 0.001 0.000 0.246 146 A C 1.111 178.700 177.584 0.008 0.000 1.078 146 A CA 1.464 53.511 52.037 0.016 0.000 0.770 146 A CB 0.699 19.716 19.000 0.029 0.000 1.011 146 A HN 0.353 nan 8.150 nan 0.000 0.494 147 K N 0.419 120.822 120.400 0.006 0.000 2.344 147 K HA 0.144 4.465 4.320 0.001 0.000 0.200 147 K C 0.410 176.995 176.600 -0.025 0.000 1.132 147 K CA 0.854 57.139 56.287 -0.005 0.000 0.935 147 K CB 0.443 32.943 32.500 0.000 0.000 1.089 147 K HN 0.771 nan 8.250 nan 0.000 0.496 148 E N 1.164 121.351 120.200 -0.022 0.000 2.063 148 E HA 0.284 4.634 4.350 0.001 0.000 0.265 148 E C -1.129 175.410 176.600 -0.103 0.000 0.919 148 E CA -0.214 56.137 56.400 -0.083 0.000 0.756 148 E CB 0.500 30.201 29.700 0.001 0.000 1.120 148 E HN 0.133 nan 8.360 nan 0.000 0.414 149 I N 4.585 125.033 120.570 -0.204 0.000 2.406 149 I HA 0.313 4.484 4.170 0.001 0.000 0.290 149 I C -1.004 174.965 176.117 -0.247 0.000 0.999 149 I CA -0.843 60.385 61.300 -0.119 0.000 1.124 149 I CB 1.000 38.983 38.000 -0.029 0.000 1.289 149 I HN 0.469 nan 8.210 nan 0.000 0.441 150 Y N 5.838 126.150 120.300 0.020 0.000 2.429 150 Y HA 0.632 5.183 4.550 0.001 0.000 0.342 150 Y C -0.397 175.506 175.900 0.005 0.000 1.004 150 Y CA -0.802 57.305 58.100 0.011 0.000 1.075 150 Y CB 1.862 40.320 38.460 -0.004 0.000 1.214 150 Y HN 0.291 nan 8.280 nan 0.000 0.455 151 L N 2.929 124.251 121.223 0.165 0.000 2.325 151 L HA 0.546 4.887 4.340 0.001 0.000 0.281 151 L C -0.652 176.242 176.870 0.039 0.000 1.004 151 L CA -0.508 54.381 54.840 0.083 0.000 0.823 151 L CB 1.937 44.054 42.059 0.097 0.000 1.236 151 L HN 0.657 nan 8.230 nan 0.000 0.415 152 T N 1.326 115.856 114.554 -0.039 0.000 2.771 152 T HA 0.230 4.581 4.350 0.001 0.000 0.281 152 T C -0.317 174.296 174.700 -0.146 0.000 0.982 152 T CA -0.444 61.593 62.100 -0.105 0.000 0.978 152 T CB 1.650 70.387 68.868 -0.219 0.000 0.930 152 T HN 0.403 nan 8.240 nan 0.000 0.447 153 E N 2.634 122.767 120.200 -0.112 0.000 2.223 153 E HA 0.299 4.649 4.350 0.001 0.000 0.282 153 E C 0.361 176.828 176.600 -0.221 0.000 1.046 153 E CA -0.594 55.732 56.400 -0.122 0.000 0.857 153 E CB 0.435 30.131 29.700 -0.007 0.000 1.055 153 E HN 0.605 nan 8.360 nan 0.000 0.409 154 R N 3.120 123.480 120.500 -0.232 0.000 2.637 154 R HA 0.505 4.846 4.340 0.001 0.000 0.446 154 R C 0.091 176.288 176.300 -0.172 0.000 1.024 154 R CA -0.200 55.751 56.100 -0.249 0.000 1.080 154 R CB 0.062 30.189 30.300 -0.289 0.000 1.421 154 R HN 0.654 nan 8.270 nan 0.000 0.593 155 G N 0.029 108.736 108.800 -0.155 0.000 2.690 155 G HA2 -0.043 3.917 3.960 0.001 0.000 0.686 155 G HA3 -0.043 3.917 3.960 0.001 0.000 0.686 155 G C -0.851 173.980 174.900 -0.115 0.000 1.277 155 G CA -0.436 44.593 45.100 -0.119 0.000 0.799 155 G HN 0.214 nan 8.290 nan 0.000 0.613 156 T N 0.985 115.490 114.554 -0.082 0.000 2.893 156 T HA 0.658 5.009 4.350 0.001 0.000 0.291 156 T C 0.463 175.187 174.700 0.040 0.000 1.028 156 T CA -0.043 62.025 62.100 -0.052 0.000 0.995 156 T CB 1.703 70.523 68.868 -0.079 0.000 1.051 156 T HN 0.873 nan 8.240 nan 0.000 0.470 157 T N 2.955 117.553 114.554 0.074 0.000 2.871 157 T HA 0.172 4.523 4.350 0.001 0.000 0.296 157 T C -0.759 174.051 174.700 0.183 0.000 0.998 157 T CA 0.511 62.686 62.100 0.124 0.000 1.162 157 T CB -0.431 68.509 68.868 0.120 0.000 0.947 157 T HN 0.423 nan 8.240 nan 0.000 0.536 158 F N 3.928 123.870 119.950 -0.014 0.000 2.824 158 F HA 0.522 5.049 4.527 0.001 0.000 0.375 158 F C 0.660 176.425 175.800 -0.059 0.000 1.190 158 F CA 0.077 58.055 58.000 -0.037 0.000 1.180 158 F CB -0.088 38.895 39.000 -0.029 0.000 1.477 158 F HN 0.923 nan 8.300 nan 0.000 0.542 159 G N 2.842 111.405 108.800 -0.395 0.000 2.598 159 G HA2 -0.281 3.680 3.960 0.001 0.000 0.244 159 G HA3 -0.281 3.680 3.960 0.001 0.000 0.244 159 G C -1.392 173.324 174.900 -0.307 0.000 1.302 159 G CA -0.332 44.463 45.100 -0.509 0.000 0.903 159 G HN 0.505 nan 8.290 nan 0.000 0.575 160 Y N 1.599 121.861 120.300 -0.064 0.000 2.334 160 Y HA 0.500 5.051 4.550 0.001 0.000 0.328 160 Y C 1.422 177.331 175.900 0.015 0.000 1.130 160 Y CA -0.531 57.561 58.100 -0.015 0.000 1.163 160 Y CB 1.123 39.572 38.460 -0.018 0.000 1.207 160 Y HN 0.653 nan 8.280 nan 0.000 0.471 161 N N 1.604 120.437 118.700 0.221 0.000 2.708 161 N HA -0.320 4.421 4.740 0.001 0.000 0.249 161 N C -0.767 174.825 175.510 0.137 0.000 1.097 161 N CA 1.028 54.168 53.050 0.150 0.000 0.710 161 N CB -1.104 37.456 38.487 0.121 0.000 1.032 161 N HN 0.888 nan 8.380 nan 0.000 0.551 162 N N -0.333 118.454 118.700 0.146 0.000 2.331 162 N HA 0.580 5.321 4.740 0.001 0.000 0.280 162 N C -1.467 174.147 175.510 0.174 0.000 1.155 162 N CA -0.538 52.607 53.050 0.159 0.000 0.822 162 N CB 1.636 40.234 38.487 0.184 0.000 1.619 162 N HN -0.020 nan 8.380 nan 0.000 0.476 163 L N 2.037 123.346 121.223 0.144 0.000 2.381 163 L HA 0.666 5.007 4.340 0.001 0.000 0.268 163 L C -0.777 176.113 176.870 0.033 0.000 0.997 163 L CA -0.986 53.913 54.840 0.098 0.000 0.818 163 L CB 2.100 44.191 42.059 0.054 0.000 1.310 163 L HN 0.274 nan 8.230 nan 0.000 0.416 164 V N 3.079 122.966 119.914 -0.046 0.000 2.680 164 V HA 0.552 4.673 4.120 0.001 0.000 0.309 164 V C -0.752 175.231 176.094 -0.185 0.000 1.052 164 V CA -0.499 61.679 62.300 -0.203 0.000 0.908 164 V CB 2.536 34.043 31.823 -0.526 0.000 1.001 164 V HN 0.413 nan 8.190 nan 0.000 0.431 165 V N 5.271 125.064 119.914 -0.202 0.000 2.350 165 V HA 0.370 4.491 4.120 0.001 0.000 0.276 165 V C -0.318 175.556 176.094 -0.367 0.000 1.028 165 V CA -0.441 61.665 62.300 -0.323 0.000 0.860 165 V CB 1.413 32.969 31.823 -0.444 0.000 0.990 165 V HN 0.926 nan 8.190 nan 0.000 0.453 166 D N 4.043 124.251 120.400 -0.321 0.000 2.428 166 D HA 0.255 4.896 4.640 0.001 0.000 0.221 166 D C 0.620 176.783 176.300 -0.228 0.000 1.123 166 D CA -0.387 53.497 54.000 -0.193 0.000 0.869 166 D CB 0.650 41.368 40.800 -0.137 0.000 1.032 166 D HN 0.386 nan 8.370 nan 0.000 0.506 167 F N 2.014 121.921 119.950 -0.073 0.000 2.641 167 F HA 0.030 4.557 4.527 0.001 0.000 0.298 167 F C 2.198 177.962 175.800 -0.060 0.000 1.146 167 F CA 0.387 58.340 58.000 -0.078 0.000 1.464 167 F CB 0.045 38.981 39.000 -0.106 0.000 1.101 167 F HN 0.289 nan 8.300 nan 0.000 0.585 168 R N -0.295 120.252 120.500 0.078 0.000 2.237 168 R HA -0.111 4.229 4.340 0.001 0.000 0.219 168 R C 2.451 178.767 176.300 0.027 0.000 1.080 168 R CA 1.206 57.343 56.100 0.061 0.000 0.995 168 R CB -0.471 29.876 30.300 0.078 0.000 0.875 168 R HN 0.338 nan 8.270 nan 0.000 0.462 169 S N 0.602 116.286 115.700 -0.026 0.000 2.402 169 S HA -0.107 4.363 4.470 0.001 0.000 0.229 169 S C 1.847 176.418 174.600 -0.048 0.000 1.021 169 S CA 0.723 58.889 58.200 -0.056 0.000 0.974 169 S CB -0.142 62.986 63.200 -0.119 0.000 0.800 169 S HN 0.057 nan 8.310 nan 0.000 0.484 170 L N 2.540 123.744 121.223 -0.032 0.000 1.970 170 L HA 0.089 4.430 4.340 0.001 0.000 0.212 170 L C -0.513 176.312 176.870 -0.074 0.000 1.071 170 L CA 1.813 56.634 54.840 -0.033 0.000 0.751 170 L CB -1.821 40.243 42.059 0.007 0.000 0.889 170 L HN 0.225 nan 8.230 nan 0.000 0.432 171 P HA -0.136 nan 4.420 nan 0.000 0.215 171 P C 2.094 179.304 177.300 -0.150 0.000 1.153 171 P CA 1.412 64.458 63.100 -0.091 0.000 0.853 171 P CB 0.056 31.728 31.700 -0.045 0.000 0.788 172 I N -1.665 118.836 120.570 -0.114 0.000 2.142 172 I HA -0.254 3.917 4.170 0.001 0.000 0.240 172 I C 2.400 178.245 176.117 -0.454 0.000 1.078 172 I CA 1.697 62.897 61.300 -0.167 0.000 1.343 172 I CB -0.584 37.454 38.000 0.064 0.000 1.046 172 I HN -0.088 nan 8.210 nan 0.000 0.405 173 M N 0.073 119.503 119.600 -0.283 0.000 2.229 173 M HA -0.176 4.305 4.480 0.001 0.000 0.264 173 M C 2.207 178.185 176.300 -0.536 0.000 1.063 173 M CA 1.263 56.362 55.300 -0.335 0.000 1.114 173 M CB -0.408 32.177 32.600 -0.024 0.000 1.387 173 M HN 0.004 nan 8.290 nan 0.000 0.420 174 K N 1.189 121.376 120.400 -0.354 0.000 2.360 174 K HA -0.167 4.153 4.320 0.001 0.000 0.201 174 K C 1.645 178.036 176.600 -0.349 0.000 1.046 174 K CA 1.505 57.633 56.287 -0.265 0.000 0.940 174 K CB -0.214 32.181 32.500 -0.176 0.000 0.748 174 K HN 0.444 nan 8.250 nan 0.000 0.465 175 Q N -1.231 118.189 119.800 -0.633 0.000 2.170 175 Q HA -0.135 4.206 4.340 0.001 0.000 0.203 175 Q C 0.705 176.531 176.000 -0.291 0.000 0.976 175 Q CA 1.718 57.189 55.803 -0.552 0.000 0.858 175 Q CB -0.108 28.115 28.738 -0.857 0.000 0.907 175 Q HN 0.668 nan 8.270 nan 0.000 0.433 176 W N -2.025 119.282 121.300 0.011 0.000 2.518 176 W HA 0.727 5.388 4.660 0.001 0.000 0.352 176 W C -0.115 176.394 176.519 -0.017 0.000 0.952 176 W CA -0.231 57.116 57.345 0.003 0.000 1.624 176 W CB 0.300 29.768 29.460 0.014 0.000 1.135 176 W HN -0.077 nan 8.180 nan 0.000 0.540 177 A N 0.566 123.438 122.820 0.086 0.000 2.544 177 A HA 0.545 4.866 4.320 0.001 0.000 0.291 177 A C -1.131 176.433 177.584 -0.033 0.000 1.055 177 A CA -1.296 50.767 52.037 0.044 0.000 0.651 177 A CB 0.742 19.814 19.000 0.120 0.000 1.296 177 A HN 0.027 nan 8.150 nan 0.000 0.431 178 K N 0.450 120.798 120.400 -0.086 0.000 2.298 178 K HA 0.512 4.833 4.320 0.001 0.000 0.280 178 K C -0.816 175.820 176.600 0.061 0.000 1.032 178 K CA -0.289 55.969 56.287 -0.048 0.000 0.958 178 K CB 1.307 33.714 32.500 -0.155 0.000 0.978 178 K HN 0.371 nan 8.250 nan 0.000 0.472 179 V N 4.877 124.830 119.914 0.066 0.000 2.398 179 V HA 0.317 4.437 4.120 0.001 0.000 0.286 179 V C -0.069 176.085 176.094 0.100 0.000 1.026 179 V CA -0.848 61.497 62.300 0.074 0.000 0.868 179 V CB 1.222 33.057 31.823 0.021 0.000 0.982 179 V HN 0.587 nan 8.190 nan 0.000 0.443 180 I N 4.306 124.931 120.570 0.092 0.000 2.493 180 I HA 0.386 4.557 4.170 0.001 0.000 0.298 180 I C -0.782 175.392 176.117 0.094 0.000 0.998 180 I CA -0.831 60.508 61.300 0.064 0.000 1.137 180 I CB 1.749 39.753 38.000 0.006 0.000 1.310 180 I HN 0.672 nan 8.210 nan 0.000 0.445 181 Y N 4.723 125.032 120.300 0.016 0.000 2.342 181 Y HA 0.309 4.860 4.550 0.001 0.000 0.338 181 Y C -0.037 175.890 175.900 0.045 0.000 0.965 181 Y CA -0.847 57.266 58.100 0.021 0.000 1.159 181 Y CB 0.827 39.340 38.460 0.089 0.000 1.157 181 Y HN 0.503 nan 8.280 nan 0.000 0.486 182 D N 5.305 125.299 120.400 -0.677 0.000 2.422 182 D HA 0.208 4.849 4.640 0.001 0.000 0.227 182 D C 0.604 176.398 176.300 -0.845 0.000 1.190 182 D CA 0.340 54.011 54.000 -0.549 0.000 0.905 182 D CB 1.204 41.666 40.800 -0.565 0.000 1.034 182 D HN 0.808 nan 8.370 nan 0.000 0.507 183 A N 3.150 125.650 122.820 -0.532 0.000 2.119 183 A HA -0.060 4.261 4.320 0.001 0.000 0.217 183 A C 1.925 179.449 177.584 -0.100 0.000 1.153 183 A CA 0.998 52.890 52.037 -0.241 0.000 0.692 183 A CB 0.038 19.140 19.000 0.171 0.000 0.799 183 A HN 0.550 nan 8.150 nan 0.000 0.458 184 T N -0.753 113.705 114.554 -0.160 0.000 2.755 184 T HA -0.027 4.324 4.350 0.001 0.000 0.251 184 T C 1.593 176.120 174.700 -0.288 0.000 1.044 184 T CA 1.639 63.596 62.100 -0.238 0.000 1.154 184 T CB -0.419 68.210 68.868 -0.398 0.000 0.866 184 T HN 0.728 nan 8.240 nan 0.000 0.416 185 H N 0.703 119.724 119.070 -0.082 0.000 2.547 185 H HA 0.257 4.814 4.556 0.001 0.000 0.272 185 H C 2.286 177.552 175.328 -0.104 0.000 0.989 185 H CA 0.502 56.490 56.048 -0.100 0.000 1.214 185 H CB -0.005 29.656 29.762 -0.168 0.000 1.389 185 H HN 0.159 nan 8.280 nan 0.000 0.577 186 S N 0.308 115.971 115.700 -0.062 0.000 2.474 186 S HA -0.078 4.393 4.470 0.001 0.000 0.235 186 S C 1.840 176.463 174.600 0.039 0.000 0.997 186 S CA 1.073 59.247 58.200 -0.044 0.000 0.949 186 S CB 0.012 63.166 63.200 -0.078 0.000 0.766 186 S HN 0.481 nan 8.310 nan 0.000 0.517 187 V N 0.122 120.077 119.914 0.068 0.000 3.427 187 V HA 0.265 4.385 4.120 0.001 0.000 0.305 187 V C 0.367 176.531 176.094 0.117 0.000 1.412 187 V CA -0.582 61.793 62.300 0.125 0.000 1.086 187 V CB -0.851 31.092 31.823 0.200 0.000 0.964 187 V HN 0.475 nan 8.190 nan 0.000 0.439 188 Q N 1.379 121.233 119.800 0.090 0.000 2.368 188 Q HA 0.564 4.905 4.340 0.001 0.000 0.237 188 Q C -0.678 175.383 176.000 0.102 0.000 0.987 188 Q CA -0.489 55.372 55.803 0.097 0.000 0.896 188 Q CB 1.388 30.193 28.738 0.112 0.000 1.241 188 Q HN 0.516 nan 8.270 nan 0.000 0.485 189 L N 2.519 123.804 121.223 0.103 0.000 2.335 189 L HA 0.408 4.749 4.340 0.001 0.000 0.268 189 L C -2.282 174.650 176.870 0.102 0.000 1.037 189 L CA -2.435 52.469 54.840 0.106 0.000 0.895 189 L CB 1.111 43.233 42.059 0.105 0.000 1.266 189 L HN 0.508 nan 8.230 nan 0.000 0.439 190 P HA -0.098 nan 4.420 nan 0.000 0.257 190 P C 1.068 178.430 177.300 0.102 0.000 1.153 190 P CA 0.889 64.062 63.100 0.121 0.000 0.762 190 P CB 0.503 32.293 31.700 0.149 0.000 0.743 191 G N 3.497 112.351 108.800 0.090 0.000 2.269 191 G HA2 -0.329 3.631 3.960 0.001 0.000 0.277 191 G HA3 -0.329 3.631 3.960 0.001 0.000 0.277 191 G C 1.332 176.267 174.900 0.057 0.000 1.008 191 G CA 0.451 45.590 45.100 0.066 0.000 0.774 191 G HN 0.715 nan 8.290 nan 0.000 0.511 192 G N -0.567 108.274 108.800 0.067 0.000 2.432 192 G HA2 -0.007 3.954 3.960 0.001 0.000 0.219 192 G HA3 -0.007 3.954 3.960 0.001 0.000 0.219 192 G C 1.282 176.212 174.900 0.050 0.000 1.135 192 G CA 0.996 46.134 45.100 0.063 0.000 0.767 192 G HN 0.510 nan 8.290 nan 0.000 0.550 193 L N 0.841 122.092 121.223 0.047 0.000 2.685 193 L HA 0.266 4.607 4.340 0.001 0.000 0.233 193 L C 1.941 178.831 176.870 0.033 0.000 1.173 193 L CA 0.984 55.847 54.840 0.039 0.000 0.961 193 L CB -0.874 41.208 42.059 0.038 0.000 1.217 193 L HN 0.440 nan 8.230 nan 0.000 0.478 194 G N 1.723 110.542 108.800 0.031 0.000 4.951 194 G HA2 -0.384 3.577 3.960 0.001 0.000 0.295 194 G HA3 -0.384 3.577 3.960 0.001 0.000 0.295 194 G C 0.818 175.734 174.900 0.027 0.000 1.540 194 G CA 0.327 45.441 45.100 0.023 0.000 1.044 194 G HN 0.426 nan 8.290 nan 0.000 0.731 195 D N 2.112 122.532 120.400 0.033 0.000 2.363 195 D HA 0.148 4.789 4.640 0.001 0.000 0.226 195 D C 0.807 177.134 176.300 0.045 0.000 1.020 195 D CA 1.112 55.135 54.000 0.039 0.000 0.892 195 D CB 0.169 40.999 40.800 0.052 0.000 0.900 195 D HN 0.641 nan 8.370 nan 0.000 0.531 196 K N -0.637 119.791 120.400 0.046 0.000 2.533 196 K HA 0.405 4.726 4.320 0.001 0.000 0.272 196 K C -0.985 175.648 176.600 0.056 0.000 0.985 196 K CA -0.796 55.522 56.287 0.053 0.000 0.876 196 K CB 2.218 34.749 32.500 0.052 0.000 1.452 196 K HN -0.221 nan 8.250 nan 0.000 0.439 197 S N -0.036 115.703 115.700 0.065 0.000 2.632 197 S HA 0.498 4.968 4.470 0.001 0.000 0.271 197 S C 0.135 174.775 174.600 0.068 0.000 1.260 197 S CA -0.634 57.610 58.200 0.073 0.000 1.010 197 S CB 1.394 64.645 63.200 0.085 0.000 0.965 197 S HN 0.693 nan 8.310 nan 0.000 0.534 198 G N -0.240 108.603 108.800 0.072 0.000 2.736 198 G HA2 0.807 4.768 3.960 0.001 0.000 0.229 198 G HA3 0.807 4.768 3.960 0.001 0.000 0.229 198 G C -0.128 174.818 174.900 0.077 0.000 1.380 198 G CA -0.382 44.759 45.100 0.068 0.000 1.040 198 G HN 1.077 nan 8.290 nan 0.000 0.568 199 G N -1.968 106.880 108.800 0.080 0.000 2.340 199 G HA2 0.445 4.406 3.960 0.001 0.000 0.298 199 G HA3 0.445 4.406 3.960 0.001 0.000 0.298 199 G C -1.255 173.703 174.900 0.096 0.000 1.498 199 G CA -0.854 44.301 45.100 0.093 0.000 0.847 199 G HN 0.558 nan 8.290 nan 0.000 0.594 200 M N 1.576 121.258 119.600 0.137 0.000 1.999 200 M HA 0.333 4.814 4.480 0.001 0.000 0.299 200 M C 1.251 177.578 176.300 0.046 0.000 0.900 200 M CA -0.716 54.646 55.300 0.104 0.000 0.904 200 M CB 2.134 34.895 32.600 0.270 0.000 1.477 200 M HN 0.688 nan 8.290 nan 0.000 0.403 201 R N 2.265 122.757 120.500 -0.015 0.000 2.159 201 R HA -0.165 4.175 4.340 0.001 0.000 0.237 201 R C 1.687 177.952 176.300 -0.058 0.000 1.131 201 R CA 2.287 58.377 56.100 -0.015 0.000 0.982 201 R CB 0.146 30.432 30.300 -0.023 0.000 0.868 201 R HN 0.798 nan 8.270 nan 0.000 0.453 202 E N -0.668 119.398 120.200 -0.222 0.000 2.333 202 E HA -0.189 4.162 4.350 0.001 0.000 0.198 202 E C 0.662 177.088 176.600 -0.290 0.000 1.007 202 E CA 0.943 57.151 56.400 -0.321 0.000 0.845 202 E CB -0.159 29.217 29.700 -0.540 0.000 0.766 202 E HN 0.388 nan 8.360 nan 0.000 0.507 203 F N 0.539 120.543 119.950 0.090 0.000 2.695 203 F HA 0.329 4.856 4.527 0.001 0.000 0.303 203 F C 1.757 177.645 175.800 0.147 0.000 1.091 203 F CA -0.575 57.487 58.000 0.104 0.000 1.300 203 F CB -0.047 39.008 39.000 0.091 0.000 1.071 203 F HN -0.051 nan 8.300 nan 0.000 0.578 204 I N -0.452 120.282 120.570 0.273 0.000 2.099 204 I HA -0.360 3.811 4.170 0.001 0.000 0.239 204 I C 2.550 178.874 176.117 0.345 0.000 1.066 204 I CA 1.841 63.298 61.300 0.262 0.000 1.324 204 I CB -0.551 37.541 38.000 0.154 0.000 1.037 204 I HN 0.130 nan 8.210 nan 0.000 0.401 205 F N 2.029 122.048 119.950 0.115 0.000 2.075 205 F HA -0.178 4.349 4.527 0.001 0.000 0.297 205 F C -0.321 175.537 175.800 0.097 0.000 1.113 205 F CA 1.348 59.405 58.000 0.094 0.000 1.218 205 F CB -1.066 37.967 39.000 0.055 0.000 0.984 205 F HN 0.021 nan 8.300 nan 0.000 0.472 206 P HA -0.212 nan 4.420 nan 0.000 0.215 206 P C 1.716 179.042 177.300 0.043 0.000 1.157 206 P CA 1.654 64.763 63.100 0.016 0.000 0.874 206 P CB -0.100 31.665 31.700 0.108 0.000 0.790 207 L N -1.601 119.726 121.223 0.174 0.000 2.217 207 L HA -0.091 4.249 4.340 0.001 0.000 0.211 207 L C 2.347 179.285 176.870 0.113 0.000 1.107 207 L CA 0.702 55.653 54.840 0.185 0.000 0.783 207 L CB -0.694 41.598 42.059 0.389 0.000 0.919 207 L HN 0.008 nan 8.230 nan 0.000 0.442 208 I N 0.596 121.321 120.570 0.259 0.000 2.315 208 I HA -0.227 3.944 4.170 0.001 0.000 0.248 208 I C 2.620 178.801 176.117 0.107 0.000 1.117 208 I CA 1.480 62.948 61.300 0.280 0.000 1.404 208 I CB -0.448 37.796 38.000 0.406 0.000 1.071 208 I HN 0.292 nan 8.210 nan 0.000 0.419 209 R N 0.402 120.936 120.500 0.057 0.000 2.092 209 R HA -0.109 4.232 4.340 0.001 0.000 0.231 209 R C 2.254 178.466 176.300 -0.147 0.000 1.119 209 R CA 1.430 57.501 56.100 -0.048 0.000 0.970 209 R CB -0.392 29.814 30.300 -0.157 0.000 0.864 209 R HN 0.371 nan 8.270 nan 0.000 0.440 210 A N 1.545 124.206 122.820 -0.265 0.000 1.902 210 A HA -0.107 4.213 4.320 0.001 0.000 0.217 210 A C 2.423 179.709 177.584 -0.497 0.000 1.181 210 A CA 1.619 53.347 52.037 -0.515 0.000 0.623 210 A CB -0.610 17.825 19.000 -0.942 0.000 0.818 210 A HN 0.381 nan 8.150 nan 0.000 0.443 211 A N 0.026 122.637 122.820 -0.349 0.000 1.873 211 A HA -0.108 4.213 4.320 0.001 0.000 0.218 211 A C 2.323 179.867 177.584 -0.066 0.000 1.193 211 A CA 2.706 54.643 52.037 -0.166 0.000 0.629 211 A CB -1.346 17.446 19.000 -0.346 0.000 0.826 211 A HN 1.144 nan 8.150 nan 0.000 0.447 212 V N -2.677 117.224 119.914 -0.021 0.000 2.667 212 V HA 0.092 4.213 4.120 0.001 0.000 0.252 212 V C 2.519 178.660 176.094 0.078 0.000 1.065 212 V CA 1.522 63.843 62.300 0.034 0.000 1.083 212 V CB -1.412 30.415 31.823 0.007 0.000 0.692 212 V HN 0.524 nan 8.190 nan 0.000 0.468 213 A N 0.569 123.388 122.820 -0.001 0.000 1.930 213 A HA -0.035 4.286 4.320 0.001 0.000 0.217 213 A C 2.345 179.979 177.584 0.083 0.000 1.175 213 A CA 2.054 54.116 52.037 0.041 0.000 0.627 213 A CB -0.697 18.258 19.000 -0.075 0.000 0.815 213 A HN 0.418 nan 8.150 nan 0.000 0.443 214 V N -0.931 118.946 119.914 -0.062 0.000 2.283 214 V HA 0.279 4.400 4.120 0.001 0.000 0.243 214 V C 1.340 177.289 176.094 -0.243 0.000 1.039 214 V CA 1.433 63.682 62.300 -0.084 0.000 1.016 214 V CB -1.187 30.588 31.823 -0.081 0.000 0.650 214 V HN 1.243 nan 8.190 nan 0.000 0.449 215 G N -0.321 108.242 108.800 -0.396 0.000 3.160 215 G HA2 0.156 4.116 3.960 0.001 0.000 0.573 215 G HA3 0.156 4.116 3.960 0.001 0.000 0.573 215 G C -0.812 173.849 174.900 -0.399 0.000 1.286 215 G CA -0.625 43.907 45.100 -0.946 0.000 1.151 215 G HN 1.020 nan 8.290 nan 0.000 0.555 216 C N 0.419 119.612 119.300 -0.178 0.000 3.241 216 C HA 0.853 5.314 4.460 0.001 0.000 0.312 216 C C 0.594 175.693 174.990 0.181 0.000 1.350 216 C CA -0.592 58.443 59.018 0.029 0.000 1.415 216 C CB 1.943 29.757 27.740 0.123 0.000 1.770 216 C HN 0.637 nan 8.230 nan 0.000 0.466 217 D N 0.425 120.904 120.400 0.131 0.000 2.349 217 D HA 0.363 5.004 4.640 0.001 0.000 0.215 217 D C 0.815 177.043 176.300 -0.120 0.000 1.016 217 D CA 1.358 55.434 54.000 0.127 0.000 0.870 217 D CB 0.809 41.670 40.800 0.102 0.000 0.917 217 D HN 1.068 nan 8.370 nan 0.000 0.524 218 G N -0.403 108.268 108.800 -0.215 0.000 2.466 218 G HA2 0.416 4.376 3.960 0.001 0.000 0.291 218 G HA3 0.416 4.376 3.960 0.001 0.000 0.291 218 G C -1.784 172.960 174.900 -0.260 0.000 1.460 218 G CA -0.503 44.182 45.100 -0.691 0.000 0.791 218 G HN -0.049 nan 8.290 nan 0.000 0.505 219 V N 0.100 119.842 119.914 -0.287 0.000 2.914 219 V HA 0.766 4.887 4.120 0.001 0.000 0.314 219 V C -1.359 174.741 176.094 0.009 0.000 1.084 219 V CA -0.723 61.599 62.300 0.037 0.000 0.963 219 V CB 2.029 33.969 31.823 0.194 0.000 1.025 219 V HN 0.806 nan 8.190 nan 0.000 0.432 220 F N 4.690 124.571 119.950 -0.116 0.000 2.477 220 F HA 0.822 5.349 4.527 0.001 0.000 0.335 220 F C -0.521 175.195 175.800 -0.139 0.000 1.130 220 F CA -0.685 57.226 58.000 -0.149 0.000 0.948 220 F CB 1.539 40.441 39.000 -0.164 0.000 1.154 220 F HN 0.383 nan 8.300 nan 0.000 0.439 221 M N 4.870 124.321 119.600 -0.249 0.000 2.326 221 M HA 0.290 4.770 4.480 0.001 0.000 0.292 221 M C -1.252 174.875 176.300 -0.289 0.000 1.081 221 M CA -0.578 54.628 55.300 -0.156 0.000 0.919 221 M CB 2.609 35.153 32.600 -0.094 0.000 1.634 221 M HN 0.560 nan 8.290 nan 0.000 0.451 222 E N 1.070 121.164 120.200 -0.176 0.000 2.175 222 E HA 0.520 4.870 4.350 0.001 0.000 0.278 222 E C -0.924 175.620 176.600 -0.094 0.000 0.969 222 E CA -0.087 56.218 56.400 -0.159 0.000 0.796 222 E CB 1.986 31.637 29.700 -0.083 0.000 1.104 222 E HN 0.537 nan 8.360 nan 0.000 0.395 223 T N 2.093 116.599 114.554 -0.080 0.000 2.858 223 T HA 0.412 4.763 4.350 0.001 0.000 0.285 223 T C -1.773 172.964 174.700 0.061 0.000 1.052 223 T CA -0.482 61.606 62.100 -0.020 0.000 1.009 223 T CB 1.131 69.974 68.868 -0.043 0.000 1.241 223 T HN 0.466 nan 8.240 nan 0.000 0.542 224 H N 0.536 119.587 119.070 -0.032 0.000 3.153 224 H HA 0.262 4.818 4.556 0.001 0.000 0.323 224 H C -2.608 172.712 175.328 -0.013 0.000 1.096 224 H CA -1.023 55.016 56.048 -0.015 0.000 1.385 224 H CB 2.143 31.897 29.762 -0.014 0.000 2.027 224 H HN 0.310 nan 8.280 nan 0.000 0.499 225 P HA -0.125 nan 4.420 nan 0.000 0.216 225 P C -0.611 176.810 177.300 0.202 0.000 1.157 225 P CA 1.637 64.809 63.100 0.120 0.000 0.880 225 P CB 0.393 32.117 31.700 0.039 0.000 0.791 226 E N -2.378 118.058 120.200 0.393 0.000 2.873 226 E HA 0.165 4.516 4.350 0.001 0.000 0.232 226 E C -2.207 174.303 176.600 -0.150 0.000 1.123 226 E CA -1.651 54.816 56.400 0.112 0.000 0.809 226 E CB 1.044 30.786 29.700 0.071 0.000 1.366 226 E HN 0.097 nan 8.360 nan 0.000 0.400 227 P HA -0.243 nan 4.420 nan 0.000 0.218 227 P C 0.684 177.831 177.300 -0.255 0.000 1.146 227 P CA 1.280 64.216 63.100 -0.273 0.000 0.820 227 P CB 0.311 31.955 31.700 -0.093 0.000 0.778 228 E N -0.309 119.795 120.200 -0.159 0.000 2.160 228 E HA -0.163 4.188 4.350 0.001 0.000 0.195 228 E C 1.285 177.803 176.600 -0.137 0.000 0.991 228 E CA 1.229 57.562 56.400 -0.111 0.000 0.810 228 E CB -0.668 28.993 29.700 -0.065 0.000 0.742 228 E HN 0.367 nan 8.360 nan 0.000 0.466 229 K N 0.157 120.438 120.400 -0.199 0.000 2.372 229 K HA 0.363 4.684 4.320 0.001 0.000 0.200 229 K C 0.125 176.570 176.600 -0.259 0.000 1.022 229 K CA -0.006 56.180 56.287 -0.168 0.000 1.125 229 K CB 0.872 33.328 32.500 -0.073 0.000 0.855 229 K HN 0.030 nan 8.250 nan 0.000 0.524 230 A N 1.091 123.643 122.820 -0.447 0.000 2.483 230 A HA 0.108 4.429 4.320 0.001 0.000 0.238 230 A C 0.872 178.375 177.584 -0.135 0.000 1.070 230 A CA -0.052 51.761 52.037 -0.374 0.000 0.770 230 A CB 0.134 18.927 19.000 -0.345 0.000 1.008 230 A HN 0.320 nan 8.150 nan 0.000 0.497 231 L N 1.405 122.575 121.223 -0.088 0.000 2.592 231 L HA 0.139 4.480 4.340 0.001 0.000 0.227 231 L C 0.636 177.546 176.870 0.067 0.000 1.127 231 L CA 0.726 55.507 54.840 -0.098 0.000 0.884 231 L CB -0.608 41.173 42.059 -0.463 0.000 1.065 231 L HN 0.849 nan 8.230 nan 0.000 0.457 232 S N -3.407 112.342 115.700 0.082 0.000 2.567 232 S HA 0.304 4.775 4.470 0.001 0.000 0.270 232 S C -0.528 174.126 174.600 0.091 0.000 1.152 232 S CA -0.846 57.428 58.200 0.122 0.000 0.835 232 S CB 1.814 65.128 63.200 0.190 0.000 1.115 232 S HN 0.093 nan 8.310 nan 0.000 0.459 233 D N 0.168 120.625 120.400 0.094 0.000 2.792 233 D HA -0.188 4.453 4.640 0.001 0.000 0.231 233 D C 1.285 177.601 176.300 0.026 0.000 1.160 233 D CA 1.198 55.245 54.000 0.079 0.000 0.697 233 D CB -1.313 39.549 40.800 0.104 0.000 1.070 233 D HN 0.922 nan 8.370 nan 0.000 0.426 234 A N -0.483 122.341 122.820 0.007 0.000 1.940 234 A HA -0.097 4.224 4.320 0.001 0.000 0.219 234 A C -0.049 177.519 177.584 -0.026 0.000 1.176 234 A CA 1.448 53.463 52.037 -0.037 0.000 0.631 234 A CB -0.807 18.169 19.000 -0.039 0.000 0.814 234 A HN 0.330 nan 8.150 nan 0.000 0.446 235 P HA -0.024 nan 4.420 nan 0.000 0.225 235 P C 1.187 178.489 177.300 0.004 0.000 1.156 235 P CA 1.774 64.877 63.100 0.006 0.000 0.787 235 P CB 0.079 31.795 31.700 0.027 0.000 0.802 236 T N -5.114 109.439 114.554 -0.001 0.000 2.985 236 T HA 0.422 4.772 4.350 0.001 0.000 0.254 236 T C 0.933 175.611 174.700 -0.036 0.000 1.021 236 T CA -0.213 61.877 62.100 -0.017 0.000 0.957 236 T CB -0.429 68.417 68.868 -0.036 0.000 1.047 236 T HN -0.007 nan 8.240 nan 0.000 0.511 237 A N 2.113 124.917 122.820 -0.026 0.000 2.524 237 A HA 0.533 4.853 4.320 0.001 0.000 0.250 237 A C 0.077 177.654 177.584 -0.012 0.000 1.078 237 A CA -0.411 51.618 52.037 -0.013 0.000 0.761 237 A CB -0.320 18.692 19.000 0.019 0.000 1.012 237 A HN 0.560 nan 8.150 nan 0.000 0.500 238 L N 5.202 126.414 121.223 -0.017 0.000 2.349 238 L HA 0.449 4.790 4.340 0.001 0.000 0.275 238 L C -2.213 174.655 176.870 -0.003 0.000 1.115 238 L CA -1.615 53.212 54.840 -0.021 0.000 0.820 238 L CB 0.914 42.948 42.059 -0.041 0.000 1.135 238 L HN 0.379 nan 8.230 nan 0.000 0.445 239 P HA 0.007 nan 4.420 nan 0.000 0.267 239 P C 0.875 178.175 177.300 -0.000 0.000 1.205 239 P CA 0.098 63.204 63.100 0.010 0.000 0.765 239 P CB 0.606 32.305 31.700 -0.002 0.000 0.828 240 L N 2.847 124.078 121.223 0.012 0.000 2.043 240 L HA -0.267 4.073 4.340 0.001 0.000 0.212 240 L C 2.097 178.959 176.870 -0.013 0.000 1.075 240 L CA 2.453 57.289 54.840 -0.006 0.000 0.752 240 L CB -0.638 41.417 42.059 -0.007 0.000 0.891 240 L HN 0.457 nan 8.230 nan 0.000 0.432 241 S N -1.563 114.132 115.700 -0.008 0.000 2.469 241 S HA -0.236 4.234 4.470 0.001 0.000 0.238 241 S C 1.614 176.204 174.600 -0.017 0.000 0.998 241 S CA 0.937 59.132 58.200 -0.010 0.000 0.957 241 S CB -0.226 62.971 63.200 -0.005 0.000 0.764 241 S HN 0.567 nan 8.310 nan 0.000 0.514 242 Q N -0.321 119.459 119.800 -0.033 0.000 2.392 242 Q HA 0.300 4.641 4.340 0.001 0.000 0.203 242 Q C 1.743 177.689 176.000 -0.090 0.000 0.917 242 Q CA -0.016 55.747 55.803 -0.066 0.000 0.939 242 Q CB -0.084 28.603 28.738 -0.085 0.000 1.063 242 Q HN 0.446 nan 8.270 nan 0.000 0.516 243 L N 1.535 122.726 121.223 -0.054 0.000 2.012 243 L HA -0.219 4.122 4.340 0.001 0.000 0.210 243 L C 2.122 178.981 176.870 -0.019 0.000 1.073 243 L CA 1.980 56.794 54.840 -0.044 0.000 0.748 243 L CB -0.438 41.615 42.059 -0.010 0.000 0.891 243 L HN 0.217 nan 8.230 nan 0.000 0.431 244 E N -0.954 119.266 120.200 0.034 0.000 2.058 244 E HA -0.217 4.134 4.350 0.001 0.000 0.194 244 E C 2.074 178.720 176.600 0.077 0.000 0.997 244 E CA 1.239 57.713 56.400 0.123 0.000 0.801 244 E CB -0.501 29.294 29.700 0.159 0.000 0.746 244 E HN 0.624 nan 8.360 nan 0.000 0.450 245 G N 1.239 110.047 108.800 0.012 0.000 2.440 245 G HA2 -0.249 3.712 3.960 0.001 0.000 0.218 245 G HA3 -0.249 3.712 3.960 0.001 0.000 0.218 245 G C 1.609 176.456 174.900 -0.090 0.000 1.154 245 G CA 0.912 46.006 45.100 -0.010 0.000 0.767 245 G HN 0.262 nan 8.290 nan 0.000 0.552 246 I N 0.316 120.738 120.570 -0.247 0.000 2.315 246 I HA -0.089 4.081 4.170 0.001 0.000 0.248 246 I C 2.649 178.695 176.117 -0.118 0.000 1.117 246 I CA 0.636 61.714 61.300 -0.369 0.000 1.404 246 I CB -0.159 37.543 38.000 -0.496 0.000 1.071 246 I HN 0.164 nan 8.210 nan 0.000 0.419 247 I N 0.630 121.120 120.570 -0.132 0.000 2.179 247 I HA -0.292 3.879 4.170 0.001 0.000 0.242 247 I C 2.629 178.589 176.117 -0.261 0.000 1.088 247 I CA 1.375 62.547 61.300 -0.213 0.000 1.357 247 I CB -0.306 37.476 38.000 -0.362 0.000 1.051 247 I HN 0.205 nan 8.210 nan 0.000 0.409 248 E N 1.518 121.606 120.200 -0.186 0.000 2.118 248 E HA -0.223 4.127 4.350 0.001 0.000 0.195 248 E C 2.035 178.656 176.600 0.036 0.000 0.992 248 E CA 1.784 58.184 56.400 -0.001 0.000 0.804 248 E CB -0.189 29.637 29.700 0.210 0.000 0.741 248 E HN 0.430 nan 8.360 nan 0.000 0.458 249 A N 1.179 124.045 122.820 0.076 0.000 1.877 249 A HA -0.126 4.194 4.320 0.001 0.000 0.216 249 A C 2.387 180.024 177.584 0.088 0.000 1.186 249 A CA 1.768 53.894 52.037 0.149 0.000 0.620 249 A CB -1.009 18.221 19.000 0.384 0.000 0.822 249 A HN 0.532 nan 8.150 nan 0.000 0.443 250 I N -2.774 117.835 120.570 0.065 0.000 2.676 250 I HA -0.098 4.073 4.170 0.001 0.000 0.259 250 I C 1.940 177.970 176.117 -0.145 0.000 1.194 250 I CA 1.050 62.346 61.300 -0.007 0.000 1.473 250 I CB -0.371 37.650 38.000 0.035 0.000 1.096 250 I HN 0.199 nan 8.210 nan 0.000 0.443 251 L N 1.054 122.189 121.223 -0.147 0.000 2.109 251 L HA -0.074 4.267 4.340 0.001 0.000 0.207 251 L C 2.637 179.447 176.870 -0.099 0.000 1.086 251 L CA 1.338 56.071 54.840 -0.177 0.000 0.760 251 L CB -0.518 41.475 42.059 -0.110 0.000 0.910 251 L HN 0.270 nan 8.230 nan 0.000 0.437 252 E N 0.467 120.643 120.200 -0.039 0.000 2.047 252 E HA -0.188 4.162 4.350 0.001 0.000 0.191 252 E C 2.277 178.855 176.600 -0.038 0.000 0.987 252 E CA 1.139 57.528 56.400 -0.018 0.000 0.799 252 E CB -0.043 29.666 29.700 0.015 0.000 0.752 252 E HN 0.445 nan 8.360 nan 0.000 0.449 253 I N 0.857 121.405 120.570 -0.037 0.000 2.226 253 I HA -0.267 3.904 4.170 0.001 0.000 0.245 253 I C 2.752 178.837 176.117 -0.053 0.000 1.100 253 I CA 1.008 62.285 61.300 -0.037 0.000 1.374 253 I CB -0.246 37.736 38.000 -0.029 0.000 1.057 253 I HN 0.038 nan 8.210 nan 0.000 0.413 254 R N 1.037 121.482 120.500 -0.092 0.000 2.083 254 R HA -0.235 4.106 4.340 0.001 0.000 0.237 254 R C 2.384 178.594 176.300 -0.150 0.000 1.137 254 R CA 1.697 57.733 56.100 -0.106 0.000 0.951 254 R CB -0.270 29.874 30.300 -0.261 0.000 0.851 254 R HN 0.247 nan 8.270 nan 0.000 0.434 255 E N 0.255 120.377 120.200 -0.130 0.000 2.070 255 E HA -0.173 4.177 4.350 0.001 0.000 0.197 255 E C 1.879 178.397 176.600 -0.136 0.000 1.004 255 E CA 1.867 58.195 56.400 -0.121 0.000 0.805 255 E CB -0.052 29.604 29.700 -0.074 0.000 0.744 255 E HN 0.290 nan 8.360 nan 0.000 0.451 256 V N 0.906 120.761 119.914 -0.097 0.000 2.379 256 V HA -0.157 3.964 4.120 0.001 0.000 0.245 256 V C 2.530 178.577 176.094 -0.080 0.000 1.044 256 V CA 1.640 63.897 62.300 -0.071 0.000 1.036 256 V CB -0.761 31.051 31.823 -0.019 0.000 0.664 256 V HN 0.330 nan 8.190 nan 0.000 0.453 257 A N 0.880 123.650 122.820 -0.083 0.000 1.929 257 A HA -0.158 4.162 4.320 0.001 0.000 0.216 257 A C 2.505 179.813 177.584 -0.461 0.000 1.176 257 A CA 1.778 53.783 52.037 -0.053 0.000 0.628 257 A CB -0.749 18.293 19.000 0.070 0.000 0.816 257 A HN 0.670 nan 8.150 nan 0.000 0.444 258 S N 0.457 115.644 115.700 -0.855 0.000 2.423 258 S HA -0.290 4.181 4.470 0.001 0.000 0.238 258 S C 1.827 175.924 174.600 -0.839 0.000 1.028 258 S CA 1.753 59.057 58.200 -1.493 0.000 1.000 258 S CB -0.489 62.262 63.200 -0.747 0.000 0.797 258 S HN 0.671 nan 8.310 nan 0.000 0.487 259 K N 0.450 120.494 120.400 -0.593 0.000 2.209 259 K HA -0.124 4.196 4.320 0.001 0.000 0.204 259 K C 0.846 177.056 176.600 -0.650 0.000 1.048 259 K CA 1.387 57.301 56.287 -0.622 0.000 0.940 259 K CB -0.223 31.796 32.500 -0.802 0.000 0.729 259 K HN 0.655 nan 8.250 nan 0.000 0.451 260 Y N -0.779 119.415 120.300 -0.176 0.000 2.458 260 Y HA 0.137 4.688 4.550 0.001 0.000 0.256 260 Y C -0.283 175.672 175.900 0.091 0.000 1.159 260 Y CA -1.022 57.054 58.100 -0.039 0.000 1.261 260 Y CB 0.229 38.678 38.460 -0.019 0.000 1.119 260 Y HN -0.136 nan 8.280 nan 0.000 0.524 261 Y N 2.279 122.619 120.300 0.066 0.000 2.632 261 Y HA 0.054 4.604 4.550 0.001 0.000 0.329 261 Y C 0.705 176.622 175.900 0.028 0.000 1.174 261 Y CA -0.958 57.166 58.100 0.041 0.000 1.469 261 Y CB -0.168 38.302 38.460 0.017 0.000 1.242 261 Y HN 0.142 nan 8.280 nan 0.000 0.540 262 E N 0.745 121.052 120.200 0.177 0.000 2.398 262 E HA 0.115 4.465 4.350 0.001 0.000 0.263 262 E C -0.098 176.542 176.600 0.068 0.000 1.046 262 E CA -0.050 56.407 56.400 0.094 0.000 0.908 262 E CB 0.252 29.984 29.700 0.054 0.000 0.963 262 E HN 0.415 nan 8.360 nan 0.000 0.431 263 T N 3.940 118.521 114.554 0.045 0.000 2.784 263 T HA 0.123 4.474 4.350 0.001 0.000 0.291 263 T C 0.989 175.691 174.700 0.003 0.000 0.942 263 T CA -0.139 61.978 62.100 0.028 0.000 1.161 263 T CB -0.364 68.516 68.868 0.021 0.000 0.885 263 T HN 0.545 nan 8.240 nan 0.000 0.534 264 I N 0.000 120.566 120.570 -0.007 0.000 2.984 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 264 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494