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 1vrb_1_C DATA FIRST_RESID 8 DATA SEQUENCE VLESIISPVT XSEFLEEYWP VKPLVARGEV ERFTSIPGFE KVRTLENVLA DATA SEQUENCE IYNNPVXVVX XXXXXXXXXX XXRFLVSPAE ALEWYEXXXA LEFDFTDLFI DATA SEQUENCE PQVRRWIEKL KAELRLPAGT SSKAIVYAAK NXGGFKAHFD AYTNLIFQIQ DATA SEQUENCE GEKTWKLAKN ENVSNPXQHY DLSXXXXYPD DLQSYWKGDP PKEDLPDAEI DATA SEQUENCE VNLTPGTXLY LPRGLWHSTK SDQATLALNI TFGQPAWLDL XLAALRKKLI DATA SEQUENCE SDNRFRELAV NHQSLHESSK SELNGYLESL IQTLSENAET LTPEQIFQSQ DATA SEQUENCE DSDFDPYQST QLVFRQLLT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.194 176.094 0.166 0.000 1.182 8 V CA 0.000 62.342 62.300 0.071 0.000 1.235 8 V CB 0.000 31.796 31.823 -0.046 0.000 1.184 9 L N 0.826 122.121 121.223 0.120 0.000 2.688 9 L HA 0.591 4.931 4.340 0.000 0.000 0.234 9 L C 1.753 178.651 176.870 0.046 0.000 1.192 9 L CA 1.396 56.338 54.840 0.170 0.000 0.984 9 L CB -0.431 41.736 42.059 0.180 0.000 1.232 9 L HN 0.560 nan 8.230 nan 0.000 0.465 10 E N 1.400 121.614 120.200 0.023 0.000 2.110 10 E HA -0.245 4.105 4.350 0.000 0.000 0.193 10 E C 2.348 178.951 176.600 0.006 0.000 0.988 10 E CA 1.729 58.125 56.400 -0.006 0.000 0.804 10 E CB -0.781 28.918 29.700 -0.001 0.000 0.745 10 E HN 0.843 nan 8.360 nan 0.000 0.458 11 S N 0.372 116.090 115.700 0.031 0.000 2.368 11 S HA -0.105 4.365 4.470 0.000 0.000 0.224 11 S C 2.095 176.717 174.600 0.037 0.000 1.029 11 S CA 1.224 59.441 58.200 0.028 0.000 0.988 11 S CB -0.269 62.951 63.200 0.034 0.000 0.838 11 S HN 0.433 nan 8.310 nan 0.000 0.462 12 I N 3.255 123.869 120.570 0.074 0.000 2.208 12 I HA -0.135 4.035 4.170 0.000 0.000 0.245 12 I C 2.492 178.634 176.117 0.041 0.000 1.097 12 I CA 1.511 62.884 61.300 0.121 0.000 1.363 12 I CB -1.317 36.807 38.000 0.206 0.000 1.051 12 I HN 0.604 nan 8.210 nan 0.000 0.413 13 I N -1.560 118.991 120.570 -0.031 0.000 3.728 13 I HA 0.066 4.236 4.170 0.000 0.000 0.307 13 I C 1.692 177.773 176.117 -0.060 0.000 1.276 13 I CA 0.734 61.977 61.300 -0.096 0.000 1.285 13 I CB 0.062 37.936 38.000 -0.210 0.000 1.038 13 I HN 0.329 nan 8.210 nan 0.000 0.445 14 S N 1.652 117.334 115.700 -0.029 0.000 4.157 14 S HA -0.251 4.219 4.470 0.000 0.000 0.552 14 S C -0.657 173.937 174.600 -0.010 0.000 1.867 14 S CA 0.979 59.170 58.200 -0.015 0.000 4.248 14 S CB -3.302 59.889 63.200 -0.015 0.000 0.222 14 S HN 0.493 nan 8.310 nan 0.000 0.457 15 P HA 0.375 nan 4.420 nan 0.000 0.235 15 P C 0.392 177.703 177.300 0.019 0.000 1.177 15 P CA 0.837 63.942 63.100 0.008 0.000 0.785 15 P CB -0.357 31.351 31.700 0.012 0.000 0.885 16 V N 2.330 122.250 119.914 0.009 0.000 2.585 16 V HA 0.110 4.230 4.120 0.000 0.000 0.296 16 V C 1.479 177.587 176.094 0.023 0.000 1.035 16 V CA 0.025 62.344 62.300 0.033 0.000 1.084 16 V CB 0.000 31.819 31.823 -0.008 0.000 0.953 16 V HN 0.247 nan 8.190 nan 0.000 0.483 20 E N 0.567 120.830 120.200 0.105 0.000 2.118 20 E HA 0.035 4.385 4.350 0.000 0.000 0.195 20 E C 1.746 178.498 176.600 0.253 0.000 0.992 20 E CA 1.754 58.243 56.400 0.148 0.000 0.804 20 E CB -0.955 28.843 29.700 0.162 0.000 0.741 20 E HN 0.942 nan 8.360 nan 0.000 0.458 21 F N 0.201 120.215 119.950 0.106 0.000 2.163 21 F HA 0.110 4.637 4.527 0.000 0.000 0.297 21 F C 2.140 178.014 175.800 0.123 0.000 1.094 21 F CA 1.271 59.352 58.000 0.134 0.000 1.290 21 F CB -0.211 38.763 39.000 -0.043 0.000 1.017 21 F HN 0.155 nan 8.300 nan 0.000 0.483 22 L N 0.433 121.609 121.223 -0.080 0.000 2.109 22 L HA -0.065 4.275 4.340 0.000 0.000 0.207 22 L C 2.853 179.695 176.870 -0.047 0.000 1.086 22 L CA 1.733 56.483 54.840 -0.151 0.000 0.760 22 L CB -1.241 40.764 42.059 -0.090 0.000 0.910 22 L HN 0.307 nan 8.230 nan 0.000 0.437 23 E N 0.128 120.315 120.200 -0.021 0.000 2.005 23 E HA -0.171 4.179 4.350 0.000 0.000 0.191 23 E C 2.158 178.721 176.600 -0.061 0.000 0.987 23 E CA 1.422 57.808 56.400 -0.024 0.000 0.814 23 E CB -1.066 28.629 29.700 -0.009 0.000 0.772 23 E HN 0.572 nan 8.360 nan 0.000 0.453 24 E N -1.168 118.994 120.200 -0.064 0.000 2.299 24 E HA 0.145 4.495 4.350 0.000 0.000 0.193 24 E C 1.753 178.119 176.600 -0.390 0.000 0.998 24 E CA 1.069 57.344 56.400 -0.208 0.000 0.851 24 E CB -0.396 29.168 29.700 -0.227 0.000 0.795 24 E HN 0.720 nan 8.360 nan 0.000 0.492 25 Y N -2.090 118.151 120.300 -0.098 0.000 2.740 25 Y HA 0.200 4.750 4.550 0.000 0.000 0.257 25 Y C 1.176 176.990 175.900 -0.144 0.000 1.064 25 Y CA -0.420 57.640 58.100 -0.066 0.000 1.351 25 Y CB 0.024 38.525 38.460 0.068 0.000 1.439 25 Y HN 0.394 nan 8.280 nan 0.000 0.488 26 W N 6.082 127.009 121.300 -0.621 0.000 2.223 26 W HA 0.120 4.780 4.660 0.000 0.000 0.334 26 W C -2.363 173.999 176.519 -0.262 0.000 1.334 26 W CA -1.099 55.894 57.345 -0.587 0.000 1.246 26 W CB 0.941 29.769 29.460 -1.053 0.000 1.184 26 W HN 0.063 nan 8.180 nan 0.000 0.563 27 P HA 0.028 nan 4.420 nan 0.000 0.270 27 P C 0.425 177.543 177.300 -0.303 0.000 1.754 27 P CA 0.195 62.773 63.100 -0.870 0.000 1.202 27 P CB 0.075 30.831 31.700 -1.574 0.000 1.592 28 V N -4.991 114.861 119.914 -0.103 0.000 3.350 28 V HA 0.506 4.626 4.120 0.000 0.000 0.246 28 V C 0.635 176.725 176.094 -0.008 0.000 1.363 28 V CA 0.492 62.736 62.300 -0.093 0.000 1.162 28 V CB -0.546 31.200 31.823 -0.127 0.000 0.947 28 V HN 0.037 nan 8.190 nan 0.000 0.454 29 K N 2.320 122.789 120.400 0.115 0.000 2.259 29 K HA 0.897 5.217 4.320 0.000 0.000 0.252 29 K C -3.181 173.652 176.600 0.388 0.000 0.936 29 K CA -1.987 54.398 56.287 0.162 0.000 0.810 29 K CB 0.800 33.352 32.500 0.088 0.000 1.143 29 K HN 0.389 nan 8.250 nan 0.000 0.427 30 P HA 0.513 nan 4.420 nan 0.000 0.276 30 P C -1.042 176.450 177.300 0.320 0.000 1.252 30 P CA -0.545 62.672 63.100 0.196 0.000 0.802 30 P CB 0.978 32.682 31.700 0.006 0.000 1.035 31 L N 1.642 122.972 121.223 0.179 0.000 2.431 31 L HA 0.482 4.822 4.340 0.000 0.000 0.266 31 L C -1.428 175.376 176.870 -0.111 0.000 0.978 31 L CA -0.755 54.016 54.840 -0.115 0.000 0.822 31 L CB 2.266 44.076 42.059 -0.415 0.000 1.310 31 L HN 0.042 nan 8.230 nan 0.000 0.409 32 V N 4.539 124.380 119.914 -0.121 0.000 2.326 32 V HA 0.752 4.872 4.120 0.000 0.000 0.281 32 V C 0.224 176.258 176.094 -0.100 0.000 1.015 32 V CA -0.318 61.916 62.300 -0.110 0.000 0.823 32 V CB 1.125 32.903 31.823 -0.076 0.000 1.009 32 V HN 0.943 nan 8.190 nan 0.000 0.436 33 A N 6.456 129.211 122.820 -0.110 0.000 2.366 33 A HA 0.651 4.971 4.320 0.000 0.000 0.322 33 A C 0.370 177.932 177.584 -0.038 0.000 1.397 33 A CA -0.517 51.473 52.037 -0.079 0.000 0.984 33 A CB 0.172 19.115 19.000 -0.094 0.000 1.149 33 A HN 0.811 nan 8.150 nan 0.000 0.540 34 R N 1.188 121.668 120.500 -0.034 0.000 2.543 34 R HA 0.764 5.104 4.340 0.000 0.000 0.268 34 R C 0.498 176.770 176.300 -0.046 0.000 1.067 34 R CA 0.317 56.399 56.100 -0.031 0.000 1.142 34 R CB 1.289 31.575 30.300 -0.023 0.000 1.110 34 R HN 0.991 nan 8.270 nan 0.000 0.549 35 G N -0.950 107.804 108.800 -0.075 0.000 2.343 35 G HA2 0.266 4.226 3.960 0.000 0.000 0.289 35 G HA3 0.266 4.226 3.960 0.000 0.000 0.289 35 G C -1.579 173.219 174.900 -0.170 0.000 1.295 35 G CA -0.464 44.575 45.100 -0.102 0.000 0.869 35 G HN 0.634 nan 8.290 nan 0.000 0.522 36 E N -0.441 119.655 120.200 -0.173 0.000 2.257 36 E HA 0.548 4.898 4.350 0.000 0.000 0.278 36 E C 1.505 177.885 176.600 -0.366 0.000 1.049 36 E CA 0.202 56.481 56.400 -0.201 0.000 0.876 36 E CB 1.416 31.037 29.700 -0.132 0.000 1.035 36 E HN 1.968 nan 8.360 nan 0.000 0.419 37 V N 2.875 122.538 119.914 -0.419 0.000 2.317 37 V HA -0.294 3.826 4.120 0.000 0.000 0.251 37 V C 2.736 178.523 176.094 -0.512 0.000 1.065 37 V CA 3.689 65.593 62.300 -0.660 0.000 1.049 37 V CB -0.744 30.895 31.823 -0.306 0.000 0.651 37 V HN 1.037 nan 8.190 nan 0.000 0.450 38 E N 0.942 120.995 120.200 -0.245 0.000 2.233 38 E HA -0.350 4.000 4.350 0.000 0.000 0.199 38 E C 2.088 178.592 176.600 -0.159 0.000 1.004 38 E CA 1.872 58.190 56.400 -0.138 0.000 0.819 38 E CB -0.952 28.706 29.700 -0.070 0.000 0.738 38 E HN 0.915 nan 8.360 nan 0.000 0.478 39 R N -0.846 119.536 120.500 -0.198 0.000 2.293 39 R HA -0.019 4.321 4.340 0.000 0.000 0.219 39 R C 1.468 177.756 176.300 -0.019 0.000 1.091 39 R CA 1.368 57.403 56.100 -0.109 0.000 1.004 39 R CB -0.401 29.847 30.300 -0.087 0.000 0.865 39 R HN 0.354 nan 8.270 nan 0.000 0.469 40 F N 2.262 121.979 119.950 -0.387 0.000 2.502 40 F HA 0.095 4.622 4.527 0.000 0.000 0.298 40 F C 2.781 178.097 175.800 -0.807 0.000 1.111 40 F CA 0.882 58.450 58.000 -0.720 0.000 1.445 40 F CB -1.208 37.108 39.000 -1.139 0.000 1.081 40 F HN 0.291 nan 8.300 nan 0.000 0.558 41 T N -0.644 113.737 114.554 -0.290 0.000 2.918 41 T HA -0.208 4.142 4.350 0.000 0.000 0.271 41 T C 2.160 176.812 174.700 -0.080 0.000 1.104 41 T CA 1.892 63.953 62.100 -0.065 0.000 1.114 41 T CB -0.605 68.265 68.868 0.005 0.000 0.855 41 T HN 0.328 nan 8.240 nan 0.000 0.518 42 S N 0.783 116.405 115.700 -0.130 0.000 2.343 42 S HA 0.047 4.517 4.470 0.000 0.000 0.219 42 S C 0.966 175.404 174.600 -0.271 0.000 1.033 42 S CA 0.172 58.290 58.200 -0.136 0.000 1.014 42 S CB -0.694 62.453 63.200 -0.088 0.000 0.915 42 S HN 0.489 nan 8.310 nan 0.000 0.435 43 I N 5.058 125.335 120.570 -0.489 0.000 2.919 43 I HA 0.066 4.236 4.170 0.000 0.000 0.299 43 I C -2.116 173.708 176.117 -0.488 0.000 1.221 43 I CA -1.049 59.724 61.300 -0.878 0.000 1.424 43 I CB -0.116 37.239 38.000 -1.075 0.000 1.358 43 I HN 0.239 nan 8.210 nan 0.000 0.551 44 P HA 0.122 nan 4.420 nan 0.000 0.271 44 P C 0.756 177.975 177.300 -0.135 0.000 1.226 44 P CA 0.281 63.272 63.100 -0.182 0.000 0.765 44 P CB 1.156 32.799 31.700 -0.094 0.000 0.835 45 G N 3.285 112.045 108.800 -0.067 0.000 2.175 45 G HA2 -0.362 3.598 3.960 0.000 0.000 0.244 45 G HA3 -0.362 3.598 3.960 0.000 0.000 0.244 45 G C 0.520 175.382 174.900 -0.063 0.000 0.982 45 G CA 0.157 45.223 45.100 -0.056 0.000 0.641 45 G HN 0.470 nan 8.290 nan 0.000 0.527 46 F N 2.254 122.089 119.950 -0.191 0.000 2.087 46 F HA 0.027 4.554 4.527 0.000 0.000 0.299 46 F C 2.506 178.242 175.800 -0.106 0.000 1.100 46 F CA 3.439 61.329 58.000 -0.184 0.000 1.226 46 F CB -0.712 38.175 39.000 -0.188 0.000 0.983 46 F HN 0.444 nan 8.300 nan 0.000 0.479 47 E N 0.707 120.714 120.200 -0.321 0.000 2.130 47 E HA -0.229 4.121 4.350 0.000 0.000 0.196 47 E C 2.046 178.453 176.600 -0.321 0.000 0.998 47 E CA 2.261 58.442 56.400 -0.366 0.000 0.806 47 E CB -1.533 28.100 29.700 -0.111 0.000 0.738 47 E HN 0.618 nan 8.360 nan 0.000 0.459 48 K N 0.093 120.360 120.400 -0.222 0.000 2.574 48 K HA 0.303 4.623 4.320 0.000 0.000 0.193 48 K C 1.657 178.126 176.600 -0.217 0.000 1.035 48 K CA 1.207 57.392 56.287 -0.170 0.000 0.982 48 K CB -0.346 32.096 32.500 -0.096 0.000 0.795 48 K HN 0.573 nan 8.250 nan 0.000 0.491 49 V N -2.217 117.494 119.914 -0.337 0.000 3.372 49 V HA 0.175 4.295 4.120 0.000 0.000 0.304 49 V C 2.182 178.022 176.094 -0.423 0.000 1.530 49 V CA 0.305 62.405 62.300 -0.333 0.000 1.080 49 V CB 0.398 32.064 31.823 -0.261 0.000 0.929 49 V HN 0.488 nan 8.190 nan 0.000 0.455 50 R N 1.168 121.309 120.500 -0.599 0.000 2.280 50 R HA 0.229 4.569 4.340 0.000 0.000 0.207 50 R C 1.097 177.265 176.300 -0.221 0.000 1.043 50 R CA 1.519 57.266 56.100 -0.588 0.000 1.006 50 R CB -0.752 29.168 30.300 -0.634 0.000 0.885 50 R HN 0.685 nan 8.270 nan 0.000 0.467 51 T N -5.240 109.196 114.554 -0.196 0.000 2.889 51 T HA 0.381 4.731 4.350 0.000 0.000 0.315 51 T C 0.652 175.261 174.700 -0.153 0.000 1.291 51 T CA -0.208 61.822 62.100 -0.118 0.000 1.028 51 T CB 1.127 69.947 68.868 -0.081 0.000 1.235 51 T HN 0.037 nan 8.240 nan 0.000 0.491 52 L N 2.473 123.616 121.223 -0.133 0.000 1.997 52 L HA 0.034 4.374 4.340 0.000 0.000 0.216 52 L C 2.953 179.718 176.870 -0.175 0.000 1.074 52 L CA 3.306 58.037 54.840 -0.183 0.000 0.763 52 L CB -1.428 40.517 42.059 -0.190 0.000 0.890 52 L HN 1.079 nan 8.230 nan 0.000 0.434 53 E N -0.435 119.695 120.200 -0.116 0.000 2.097 53 E HA -0.315 4.035 4.350 0.000 0.000 0.196 53 E C 1.897 178.430 176.600 -0.111 0.000 1.000 53 E CA 1.916 58.262 56.400 -0.090 0.000 0.804 53 E CB -1.457 28.209 29.700 -0.057 0.000 0.740 53 E HN 0.812 nan 8.360 nan 0.000 0.454 54 N N -0.219 118.401 118.700 -0.133 0.000 2.166 54 N HA -0.081 4.659 4.740 0.000 0.000 0.186 54 N C 1.925 177.328 175.510 -0.178 0.000 1.019 54 N CA 1.529 54.492 53.050 -0.145 0.000 0.856 54 N CB -0.032 38.355 38.487 -0.167 0.000 0.993 54 N HN 0.298 nan 8.380 nan 0.000 0.426 55 V N 1.101 120.861 119.914 -0.256 0.000 2.307 55 V HA -0.166 3.954 4.120 0.000 0.000 0.245 55 V C 2.055 177.965 176.094 -0.307 0.000 1.045 55 V CA 1.388 63.466 62.300 -0.369 0.000 1.024 55 V CB -0.591 30.813 31.823 -0.699 0.000 0.651 55 V HN 0.293 nan 8.190 nan 0.000 0.449 56 L N 0.328 121.403 121.223 -0.246 0.000 2.191 56 L HA -0.134 4.206 4.340 0.000 0.000 0.212 56 L C 2.643 179.472 176.870 -0.069 0.000 1.103 56 L CA 1.325 56.104 54.840 -0.101 0.000 0.769 56 L CB -0.782 41.252 42.059 -0.042 0.000 0.908 56 L HN 0.350 nan 8.230 nan 0.000 0.438 57 A N -0.352 122.415 122.820 -0.087 0.000 2.019 57 A HA -0.159 4.161 4.320 0.000 0.000 0.219 57 A C 2.149 179.686 177.584 -0.078 0.000 1.164 57 A CA 1.640 53.636 52.037 -0.069 0.000 0.644 57 A CB -0.335 18.625 19.000 -0.068 0.000 0.805 57 A HN 0.329 nan 8.150 nan 0.000 0.449 58 I N -3.272 117.241 120.570 -0.095 0.000 3.708 58 I HA 0.162 4.332 4.170 0.000 0.000 0.302 58 I C 0.077 176.040 176.117 -0.257 0.000 1.255 58 I CA 0.087 61.330 61.300 -0.095 0.000 1.362 58 I CB 0.254 38.228 38.000 -0.044 0.000 1.100 58 I HN 0.338 nan 8.210 nan 0.000 0.434 59 Y N 1.485 121.531 120.300 -0.424 0.000 2.594 59 Y HA 0.345 4.895 4.550 0.000 0.000 0.342 59 Y C 0.456 175.939 175.900 -0.695 0.000 1.010 59 Y CA -0.825 56.849 58.100 -0.711 0.000 1.270 59 Y CB -0.028 38.264 38.460 -0.281 0.000 1.125 59 Y HN 0.019 nan 8.280 nan 0.000 0.513 60 N N 4.915 122.856 118.700 -1.265 0.000 3.209 60 N HA 0.168 4.908 4.740 0.000 0.000 0.309 60 N C -1.404 173.869 175.510 -0.395 0.000 1.384 60 N CA 0.093 52.802 53.050 -0.569 0.000 1.173 60 N CB -0.309 37.973 38.487 -0.341 0.000 1.460 60 N HN 0.769 nan 8.380 nan 0.000 0.534 61 N N -0.297 118.247 118.700 -0.259 0.000 2.708 61 N HA 0.355 5.095 4.740 0.000 0.000 0.257 61 N C -2.992 172.690 175.510 0.287 0.000 1.373 61 N CA -1.571 51.489 53.050 0.017 0.000 0.843 61 N CB 1.988 40.456 38.487 -0.031 0.000 1.503 61 N HN 0.020 nan 8.380 nan 0.000 0.504 62 P HA 0.068 nan 4.420 nan 0.000 0.266 62 P C -0.632 176.822 177.300 0.258 0.000 1.195 62 P CA -0.078 63.152 63.100 0.218 0.000 0.768 62 P CB 0.771 32.565 31.700 0.156 0.000 0.838 81 F N 0.104 119.950 119.950 -0.172 0.000 2.770 81 F HA 0.884 5.411 4.527 0.000 0.000 0.313 81 F C -2.371 173.329 175.800 -0.167 0.000 1.154 81 F CA -1.773 56.128 58.000 -0.165 0.000 0.923 81 F CB 1.159 40.037 39.000 -0.204 0.000 1.301 81 F HN 0.763 nan 8.300 nan 0.000 0.449 82 L N 2.460 123.618 121.223 -0.108 0.000 2.287 82 L HA 0.876 5.216 4.340 0.000 0.000 0.287 82 L C -0.327 176.511 176.870 -0.054 0.000 1.022 82 L CA -0.807 53.996 54.840 -0.061 0.000 0.814 82 L CB 1.111 43.171 42.059 0.002 0.000 1.217 82 L HN 0.927 nan 8.230 nan 0.000 0.420 83 V N 2.978 122.862 119.914 -0.051 0.000 3.078 83 V HA 0.785 4.905 4.120 0.000 0.000 0.311 83 V C 0.398 176.531 176.094 0.065 0.000 1.138 83 V CA -0.359 61.939 62.300 -0.003 0.000 1.007 83 V CB 2.252 34.033 31.823 -0.069 0.000 1.045 83 V HN 0.971 nan 8.190 nan 0.000 0.432 84 S N 4.329 120.092 115.700 0.105 0.000 2.561 84 S HA 0.378 4.848 4.470 0.000 0.000 0.294 84 S C -0.356 174.317 174.600 0.122 0.000 1.294 84 S CA 0.264 58.529 58.200 0.109 0.000 1.055 84 S CB -0.391 62.872 63.200 0.105 0.000 0.819 84 S HN 0.941 nan 8.310 nan 0.000 0.503 85 P HA -0.066 nan 4.420 nan 0.000 0.213 85 P C 1.868 179.237 177.300 0.115 0.000 1.170 85 P CA 2.962 66.142 63.100 0.133 0.000 0.902 85 P CB -0.464 31.312 31.700 0.126 0.000 0.789 86 A N -0.453 122.419 122.820 0.088 0.000 1.903 86 A HA -0.158 4.162 4.320 0.000 0.000 0.219 86 A C 2.414 180.053 177.584 0.092 0.000 1.191 86 A CA 3.123 55.204 52.037 0.073 0.000 0.638 86 A CB -1.553 17.478 19.000 0.051 0.000 0.823 86 A HN 0.450 nan 8.150 nan 0.000 0.451 87 E N -0.722 119.557 120.200 0.131 0.000 2.338 87 E HA 0.195 4.545 4.350 0.000 0.000 0.197 87 E C 2.068 178.854 176.600 0.310 0.000 1.007 87 E CA 1.596 58.105 56.400 0.181 0.000 0.849 87 E CB -0.990 28.874 29.700 0.272 0.000 0.774 87 E HN 1.040 nan 8.360 nan 0.000 0.506 88 A N 0.352 123.343 122.820 0.285 0.000 1.968 88 A HA 0.280 4.600 4.320 0.000 0.000 0.217 88 A C 2.795 180.547 177.584 0.281 0.000 1.169 88 A CA 2.172 54.406 52.037 0.328 0.000 0.638 88 A CB -0.771 18.313 19.000 0.139 0.000 0.812 88 A HN 1.194 nan 8.150 nan 0.000 0.446 89 L N -0.546 120.779 121.223 0.171 0.000 1.994 89 L HA 0.091 4.431 4.340 0.000 0.000 0.208 89 L C 2.504 179.447 176.870 0.121 0.000 1.071 89 L CA 2.792 57.719 54.840 0.145 0.000 0.745 89 L CB -2.340 39.770 42.059 0.085 0.000 0.892 89 L HN 0.731 nan 8.230 nan 0.000 0.431 90 E N -2.184 118.012 120.200 -0.007 0.000 2.401 90 E HA -0.023 4.327 4.350 0.000 0.000 0.203 90 E C 1.358 177.709 176.600 -0.416 0.000 1.229 90 E CA 0.917 57.199 56.400 -0.198 0.000 1.000 90 E CB -1.268 28.257 29.700 -0.292 0.000 1.052 90 E HN 0.937 nan 8.360 nan 0.000 0.497 91 W N -2.840 118.498 121.300 0.063 0.000 3.792 91 W HA 0.208 4.868 4.660 -0.000 0.000 0.217 91 W C 1.778 178.348 176.519 0.085 0.000 1.098 91 W CA 0.033 57.408 57.345 0.050 0.000 1.657 91 W CB 0.230 29.708 29.460 0.030 0.000 0.773 91 W HN 0.330 nan 8.180 nan 0.000 0.836 92 Y N 2.596 123.019 120.300 0.204 0.000 2.040 92 Y HA -0.160 4.390 4.550 0.000 0.000 0.275 92 Y C 1.653 177.601 175.900 0.080 0.000 1.171 92 Y CA 2.401 60.572 58.100 0.119 0.000 1.123 92 Y CB -0.937 37.582 38.460 0.099 0.000 0.963 92 Y HN -0.042 nan 8.280 nan 0.000 0.493 98 L N 0.520 121.757 121.223 0.023 0.000 2.410 98 L HA 0.853 5.194 4.340 0.000 0.000 0.270 98 L C 0.243 176.977 176.870 -0.227 0.000 0.983 98 L CA -0.642 54.068 54.840 -0.216 0.000 0.822 98 L CB 1.873 43.675 42.059 -0.429 0.000 1.285 98 L HN 1.013 nan 8.230 nan 0.000 0.409 99 E N 2.262 122.262 120.200 -0.333 0.000 2.171 99 E HA 0.637 4.987 4.350 0.000 0.000 0.271 99 E C -1.461 174.828 176.600 -0.518 0.000 0.916 99 E CA -0.486 55.713 56.400 -0.336 0.000 0.774 99 E CB 1.570 31.211 29.700 -0.098 0.000 1.128 99 E HN 0.450 nan 8.360 nan 0.000 0.403 100 F N 2.458 122.223 119.950 -0.308 0.000 2.319 100 F HA 0.251 4.778 4.527 -0.000 0.000 0.356 100 F C 0.342 176.145 175.800 0.006 0.000 1.100 100 F CA -0.933 56.870 58.000 -0.329 0.000 1.220 100 F CB 1.203 39.923 39.000 -0.467 0.000 1.506 100 F HN 0.469 nan 8.300 nan 0.000 0.512 101 D N 1.067 121.633 120.400 0.277 0.000 2.362 101 D HA 0.151 4.791 4.640 0.000 0.000 0.242 101 D C 0.498 177.081 176.300 0.472 0.000 1.132 101 D CA 0.396 54.553 54.000 0.262 0.000 0.907 101 D CB 0.433 41.414 40.800 0.302 0.000 1.195 101 D HN 0.380 nan 8.370 nan 0.000 0.429 102 F N 0.267 120.310 119.950 0.155 0.000 3.091 102 F HA -0.287 4.240 4.527 0.000 0.000 0.288 102 F C 1.899 177.759 175.800 0.100 0.000 0.907 102 F CA 0.741 58.789 58.000 0.081 0.000 1.028 102 F CB -2.032 36.986 39.000 0.031 0.000 1.022 102 F HN 0.335 nan 8.300 nan 0.000 0.665 103 T N -0.669 114.057 114.554 0.286 0.000 2.788 103 T HA -0.217 4.133 4.350 0.000 0.000 0.268 103 T C 1.746 176.534 174.700 0.147 0.000 1.044 103 T CA 1.476 63.784 62.100 0.347 0.000 1.139 103 T CB -0.243 68.784 68.868 0.265 0.000 0.867 103 T HN 0.628 nan 8.240 nan 0.000 0.454 104 D N 1.850 122.285 120.400 0.059 0.000 2.315 104 D HA -0.128 4.512 4.640 0.000 0.000 0.211 104 D C 1.936 178.190 176.300 -0.076 0.000 0.977 104 D CA 0.602 54.611 54.000 0.014 0.000 0.894 104 D CB -0.759 40.055 40.800 0.024 0.000 0.910 104 D HN 0.355 nan 8.370 nan 0.000 0.490 105 L N -1.030 120.057 121.223 -0.226 0.000 2.127 105 L HA -0.162 4.178 4.340 0.000 0.000 0.211 105 L C 1.434 177.898 176.870 -0.676 0.000 1.089 105 L CA 1.143 55.631 54.840 -0.588 0.000 0.757 105 L CB -0.307 41.043 42.059 -1.182 0.000 0.899 105 L HN -0.023 nan 8.230 nan 0.000 0.434 106 F N -0.854 119.081 119.950 -0.025 0.000 2.654 106 F HA 0.320 4.847 4.527 -0.000 0.000 0.303 106 F C 0.307 176.093 175.800 -0.023 0.000 1.099 106 F CA -0.214 57.761 58.000 -0.041 0.000 1.270 106 F CB 0.231 39.188 39.000 -0.072 0.000 1.024 106 F HN -0.149 nan 8.300 nan 0.000 0.548 107 I N 1.391 122.002 120.570 0.069 0.000 2.714 107 I HA 0.200 4.370 4.170 0.000 0.000 0.274 107 I C -2.019 174.109 176.117 0.018 0.000 1.261 107 I CA -1.328 59.997 61.300 0.041 0.000 1.008 107 I CB 1.632 39.651 38.000 0.030 0.000 1.289 107 I HN -0.277 nan 8.210 nan 0.000 0.529 108 P HA -0.146 nan 4.420 nan 0.000 0.223 108 P C 1.604 178.923 177.300 0.032 0.000 1.151 108 P CA 1.234 64.341 63.100 0.012 0.000 0.787 108 P CB 0.348 32.050 31.700 0.003 0.000 0.788 109 Q N 0.500 120.316 119.800 0.026 0.000 2.152 109 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 109 Q C 2.311 178.347 176.000 0.060 0.000 0.985 109 Q CA 2.258 58.080 55.803 0.032 0.000 0.863 109 Q CB -1.878 26.864 28.738 0.007 0.000 0.904 109 Q HN 0.200 nan 8.270 nan 0.000 0.422 110 V N -0.034 119.911 119.914 0.052 0.000 2.649 110 V HA -0.129 3.991 4.120 0.000 0.000 0.248 110 V C 2.571 178.766 176.094 0.168 0.000 1.054 110 V CA 1.332 63.694 62.300 0.105 0.000 1.073 110 V CB -0.165 31.684 31.823 0.043 0.000 0.699 110 V HN 0.633 nan 8.190 nan 0.000 0.463 111 R N 0.744 121.303 120.500 0.100 0.000 2.096 111 R HA -0.211 4.129 4.340 0.000 0.000 0.240 111 R C 2.390 178.757 176.300 0.111 0.000 1.139 111 R CA 2.472 58.625 56.100 0.089 0.000 0.952 111 R CB -0.766 29.562 30.300 0.047 0.000 0.854 111 R HN 0.553 nan 8.270 nan 0.000 0.436 112 R N -0.332 120.236 120.500 0.113 0.000 2.073 112 R HA -0.183 4.157 4.340 0.000 0.000 0.234 112 R C 2.082 178.476 176.300 0.157 0.000 1.134 112 R CA 1.916 58.081 56.100 0.109 0.000 0.952 112 R CB -2.053 28.302 30.300 0.092 0.000 0.850 112 R HN 0.585 nan 8.270 nan 0.000 0.433 113 W N 0.924 122.227 121.300 0.006 0.000 2.318 113 W HA -0.158 4.502 4.660 -0.000 0.000 0.313 113 W C 1.992 178.532 176.519 0.036 0.000 1.221 113 W CA 2.088 59.437 57.345 0.006 0.000 1.266 113 W CB -0.417 29.033 29.460 -0.017 0.000 1.150 113 W HN 0.290 nan 8.180 nan 0.000 0.496 114 I N 0.615 121.257 120.570 0.119 0.000 2.163 114 I HA -0.332 3.838 4.170 0.000 0.000 0.243 114 I C 2.730 178.845 176.117 -0.003 0.000 1.085 114 I CA 2.246 63.547 61.300 0.001 0.000 1.347 114 I CB -1.423 36.640 38.000 0.105 0.000 1.044 114 I HN 0.232 nan 8.210 nan 0.000 0.408 115 E N 1.316 121.533 120.200 0.029 0.000 2.153 115 E HA -0.262 4.088 4.350 0.000 0.000 0.194 115 E C 2.336 178.905 176.600 -0.052 0.000 0.988 115 E CA 1.960 58.370 56.400 0.018 0.000 0.811 115 E CB -0.962 28.758 29.700 0.034 0.000 0.746 115 E HN 0.632 nan 8.360 nan 0.000 0.466 116 K N -0.065 120.276 120.400 -0.097 0.000 2.155 116 K HA 0.317 4.637 4.320 0.000 0.000 0.203 116 K C 2.262 178.719 176.600 -0.238 0.000 1.052 116 K CA 1.205 57.408 56.287 -0.142 0.000 0.948 116 K CB -0.680 31.748 32.500 -0.119 0.000 0.728 116 K HN 0.330 nan 8.250 nan 0.000 0.448 117 L N 0.696 121.711 121.223 -0.346 0.000 2.027 117 L HA -0.016 4.324 4.340 0.000 0.000 0.206 117 L C 2.650 179.295 176.870 -0.375 0.000 1.074 117 L CA 2.344 56.940 54.840 -0.407 0.000 0.745 117 L CB -0.310 41.459 42.059 -0.483 0.000 0.898 117 L HN 0.478 nan 8.230 nan 0.000 0.433 118 K N -0.574 119.671 120.400 -0.260 0.000 2.059 118 K HA -0.271 4.049 4.320 0.000 0.000 0.212 118 K C 1.953 178.394 176.600 -0.265 0.000 1.050 118 K CA 1.924 58.035 56.287 -0.294 0.000 0.927 118 K CB -0.387 32.084 32.500 -0.048 0.000 0.714 118 K HN 0.415 nan 8.250 nan 0.000 0.447 119 A N 0.470 123.179 122.820 -0.186 0.000 1.841 119 A HA -0.208 4.112 4.320 0.000 0.000 0.216 119 A C 2.332 179.794 177.584 -0.203 0.000 1.199 119 A CA 2.693 54.637 52.037 -0.155 0.000 0.621 119 A CB -1.615 17.319 19.000 -0.111 0.000 0.835 119 A HN 0.620 nan 8.150 nan 0.000 0.445 120 E N -0.213 119.848 120.200 -0.231 0.000 2.187 120 E HA -0.167 4.183 4.350 0.000 0.000 0.199 120 E C 1.701 178.113 176.600 -0.313 0.000 1.004 120 E CA 1.627 57.884 56.400 -0.237 0.000 0.813 120 E CB -1.077 28.480 29.700 -0.238 0.000 0.736 120 E HN 0.640 nan 8.360 nan 0.000 0.468 121 L N -0.095 120.860 121.223 -0.446 0.000 2.675 121 L HA 0.053 4.393 4.340 0.000 0.000 0.239 121 L C 0.915 177.568 176.870 -0.363 0.000 1.151 121 L CA 0.274 54.728 54.840 -0.642 0.000 0.905 121 L CB -0.136 41.332 42.059 -0.984 0.000 1.057 121 L HN 0.198 nan 8.230 nan 0.000 0.435 122 R N -0.544 119.822 120.500 -0.225 0.000 3.405 122 R HA -0.164 4.176 4.340 0.000 0.000 0.258 122 R C 0.120 176.381 176.300 -0.065 0.000 1.030 122 R CA 0.632 56.665 56.100 -0.112 0.000 0.691 122 R CB -3.350 26.911 30.300 -0.065 0.000 1.093 122 R HN 0.366 nan 8.270 nan 0.000 0.448 123 L N 0.173 121.338 121.223 -0.098 0.000 2.379 123 L HA 0.528 4.868 4.340 0.000 0.000 0.269 123 L C -1.438 175.418 176.870 -0.022 0.000 1.084 123 L CA -2.507 52.305 54.840 -0.046 0.000 0.802 123 L CB 0.884 42.898 42.059 -0.075 0.000 1.175 123 L HN 0.024 nan 8.230 nan 0.000 0.448 124 P HA -0.008 nan 4.420 nan 0.000 0.268 124 P C -0.020 177.342 177.300 0.105 0.000 1.208 124 P CA -0.041 63.090 63.100 0.053 0.000 0.777 124 P CB 0.701 32.427 31.700 0.043 0.000 0.875 125 A N 2.896 125.787 122.820 0.118 0.000 1.908 125 A HA -0.070 4.250 4.320 0.000 0.000 0.218 125 A C 1.970 179.635 177.584 0.135 0.000 1.181 125 A CA 1.994 54.091 52.037 0.100 0.000 0.627 125 A CB -1.533 17.514 19.000 0.078 0.000 0.818 125 A HN 0.649 nan 8.150 nan 0.000 0.445 126 G N -0.583 108.338 108.800 0.201 0.000 3.314 126 G HA2 0.342 4.302 3.960 0.000 0.000 0.238 126 G HA3 0.342 4.302 3.960 0.000 0.000 0.238 126 G C 0.327 175.397 174.900 0.284 0.000 1.184 126 G CA 0.407 45.604 45.100 0.161 0.000 0.806 126 G HN 0.360 nan 8.290 nan 0.000 0.536 127 T N 1.399 116.141 114.554 0.313 0.000 2.926 127 T HA 0.321 4.671 4.350 0.000 0.000 0.307 127 T C 0.891 175.767 174.700 0.294 0.000 1.059 127 T CA -0.060 62.237 62.100 0.327 0.000 1.122 127 T CB 1.223 70.240 68.868 0.248 0.000 0.972 127 T HN 0.330 nan 8.240 nan 0.000 0.545 128 S N 1.893 117.784 115.700 0.318 0.000 2.505 128 S HA 0.481 4.951 4.470 0.000 0.000 0.276 128 S C 0.014 174.761 174.600 0.245 0.000 1.274 128 S CA -0.983 57.378 58.200 0.269 0.000 1.053 128 S CB 0.323 63.696 63.200 0.288 0.000 0.919 128 S HN 0.826 nan 8.310 nan 0.000 0.490 129 S N 2.171 117.969 115.700 0.165 0.000 2.677 129 S HA 0.716 5.186 4.470 0.000 0.000 0.283 129 S C -0.907 173.643 174.600 -0.083 0.000 1.159 129 S CA -1.048 57.179 58.200 0.045 0.000 1.001 129 S CB 1.209 64.546 63.200 0.228 0.000 1.032 129 S HN 1.060 nan 8.310 nan 0.000 0.487 130 K N 1.119 121.361 120.400 -0.262 0.000 2.469 130 K HA 0.909 5.229 4.320 0.000 0.000 0.268 130 K C -1.215 175.216 176.600 -0.282 0.000 1.027 130 K CA -1.305 54.787 56.287 -0.325 0.000 0.893 130 K CB 1.677 33.734 32.500 -0.737 0.000 1.460 130 K HN 0.770 nan 8.250 nan 0.000 0.449 131 A N 1.211 123.904 122.820 -0.213 0.000 2.355 131 A HA 0.794 5.114 4.320 0.000 0.000 0.324 131 A C -0.827 176.697 177.584 -0.099 0.000 1.117 131 A CA -1.021 50.951 52.037 -0.109 0.000 0.785 131 A CB 0.581 19.567 19.000 -0.023 0.000 1.254 131 A HN 0.656 nan 8.150 nan 0.000 0.453 132 I N 0.970 121.506 120.570 -0.057 0.000 2.769 132 I HA 0.511 4.681 4.170 0.000 0.000 0.298 132 I C -1.062 175.019 176.117 -0.059 0.000 1.128 132 I CA -1.080 60.159 61.300 -0.102 0.000 1.031 132 I CB 2.296 40.147 38.000 -0.249 0.000 1.235 132 I HN 0.295 nan 8.210 nan 0.000 0.423 133 V N 4.670 124.547 119.914 -0.061 0.000 2.495 133 V HA 0.444 4.564 4.120 0.000 0.000 0.298 133 V C -1.228 174.880 176.094 0.023 0.000 1.031 133 V CA -0.618 61.713 62.300 0.052 0.000 0.871 133 V CB 1.729 33.567 31.823 0.025 0.000 0.988 133 V HN 0.433 nan 8.190 nan 0.000 0.432 134 Y N 2.279 122.737 120.300 0.264 0.000 2.393 134 Y HA 0.806 5.356 4.550 0.000 0.000 0.341 134 Y C 0.286 176.322 175.900 0.227 0.000 0.988 134 Y CA -0.618 57.629 58.100 0.246 0.000 1.078 134 Y CB 2.277 40.897 38.460 0.266 0.000 1.203 134 Y HN 0.742 nan 8.280 nan 0.000 0.453 135 A N 1.871 124.906 122.820 0.358 0.000 2.459 135 A HA 0.889 5.209 4.320 0.000 0.000 0.296 135 A C -1.378 176.415 177.584 0.348 0.000 1.039 135 A CA -0.382 51.820 52.037 0.276 0.000 0.698 135 A CB 0.948 20.029 19.000 0.135 0.000 1.261 135 A HN 1.033 nan 8.150 nan 0.000 0.405 136 A N 1.686 124.746 122.820 0.400 0.000 2.872 136 A HA 0.637 4.957 4.320 0.000 0.000 0.305 136 A C 0.222 177.927 177.584 0.200 0.000 1.171 136 A CA 0.350 52.565 52.037 0.297 0.000 0.782 136 A CB -0.075 19.016 19.000 0.151 0.000 1.329 136 A HN 1.731 nan 8.150 nan 0.000 0.432 137 K N 0.065 120.505 120.400 0.067 0.000 2.836 137 K HA 0.538 4.858 4.320 0.000 0.000 0.236 137 K C 0.302 176.820 176.600 -0.137 0.000 1.015 137 K CA 1.230 57.427 56.287 -0.151 0.000 1.194 137 K CB -1.323 30.747 32.500 -0.717 0.000 1.002 137 K HN 2.288 nan 8.250 nan 0.000 0.479 141 G N -1.636 107.050 108.800 -0.190 0.000 3.137 141 G HA2 0.725 4.685 3.960 0.000 0.000 0.196 141 G HA3 0.725 4.685 3.960 0.000 0.000 0.196 141 G C -1.787 172.852 174.900 -0.435 0.000 1.135 141 G CA -0.714 44.253 45.100 -0.221 0.000 0.803 141 G HN 0.678 nan 8.290 nan 0.000 0.619 142 F N 0.523 120.416 119.950 -0.095 0.000 2.569 142 F HA 0.670 5.197 4.527 -0.000 0.000 0.312 142 F C 0.728 176.530 175.800 0.002 0.000 1.109 142 F CA -0.481 57.499 58.000 -0.032 0.000 0.919 142 F CB 1.839 40.859 39.000 0.033 0.000 1.211 142 F HN 0.713 nan 8.300 nan 0.000 0.446 143 K N 1.019 121.525 120.400 0.177 0.000 2.136 143 K HA 0.781 5.101 4.320 0.000 0.000 0.237 143 K C 0.135 176.866 176.600 0.219 0.000 1.048 143 K CA -0.121 56.244 56.287 0.129 0.000 0.880 143 K CB -0.181 32.353 32.500 0.057 0.000 1.105 143 K HN 0.986 nan 8.250 nan 0.000 0.507 144 A N 1.869 124.774 122.820 0.142 0.000 2.440 144 A HA 0.568 4.888 4.320 0.000 0.000 0.251 144 A C 0.251 177.971 177.584 0.225 0.000 1.089 144 A CA 0.501 52.625 52.037 0.146 0.000 0.779 144 A CB -0.513 18.532 19.000 0.075 0.000 1.022 144 A HN 1.458 nan 8.150 nan 0.000 0.492 145 H N -0.238 118.851 119.070 0.031 0.000 2.951 145 H HA 0.513 5.069 4.556 0.000 0.000 0.292 145 H C -1.738 173.380 175.328 -0.349 0.000 1.412 145 H CA -0.763 55.206 56.048 -0.130 0.000 1.206 145 H CB 0.232 29.809 29.762 -0.308 0.000 1.862 145 H HN 0.854 nan 8.280 nan 0.000 0.502 146 F N 0.376 120.077 119.950 -0.415 0.000 2.618 146 F HA 0.777 5.304 4.527 -0.000 0.000 0.332 146 F C -1.188 174.522 175.800 -0.149 0.000 1.061 146 F CA -0.961 56.771 58.000 -0.447 0.000 0.974 146 F CB 1.400 40.051 39.000 -0.581 0.000 1.310 146 F HN 0.387 nan 8.300 nan 0.000 0.491 147 D N 0.006 120.645 120.400 0.397 0.000 2.490 147 D HA 0.477 5.117 4.640 0.000 0.000 0.232 147 D C 0.185 176.629 176.300 0.240 0.000 1.053 147 D CA -0.473 53.749 54.000 0.370 0.000 0.914 147 D CB 2.116 43.198 40.800 0.470 0.000 1.431 147 D HN 0.771 nan 8.370 nan 0.000 0.483 148 A N 0.708 123.565 122.820 0.061 0.000 2.208 148 A HA 0.044 4.364 4.320 0.000 0.000 0.209 148 A C 0.025 177.488 177.584 -0.202 0.000 1.161 148 A CA 0.736 52.700 52.037 -0.122 0.000 0.782 148 A CB -0.290 18.572 19.000 -0.230 0.000 0.816 148 A HN 0.440 nan 8.150 nan 0.000 0.477 149 Y N -1.183 119.209 120.300 0.155 0.000 2.403 149 Y HA 0.527 5.077 4.550 0.000 0.000 0.323 149 Y C 0.967 176.947 175.900 0.134 0.000 1.226 149 Y CA -0.498 57.693 58.100 0.151 0.000 1.235 149 Y CB 0.780 39.337 38.460 0.162 0.000 1.248 149 Y HN -0.039 nan 8.280 nan 0.000 0.489 150 T N 1.758 116.525 114.554 0.355 0.000 2.943 150 T HA 0.467 4.817 4.350 0.000 0.000 0.284 150 T C -0.776 174.123 174.700 0.332 0.000 1.015 150 T CA -0.690 61.587 62.100 0.296 0.000 1.042 150 T CB 0.258 69.353 68.868 0.379 0.000 1.055 150 T HN 0.613 nan 8.240 nan 0.000 0.500 151 N N 2.545 121.386 118.700 0.234 0.000 2.242 151 N HA 0.417 5.157 4.740 0.000 0.000 0.292 151 N C -1.404 174.235 175.510 0.215 0.000 1.125 151 N CA -0.522 52.641 53.050 0.188 0.000 0.783 151 N CB 2.130 40.669 38.487 0.086 0.000 1.558 151 N HN 0.499 nan 8.380 nan 0.000 0.472 152 L N 2.741 124.084 121.223 0.200 0.000 2.280 152 L HA 0.547 4.887 4.340 0.000 0.000 0.287 152 L C -0.386 176.484 176.870 0.000 0.000 1.023 152 L CA -0.702 54.174 54.840 0.059 0.000 0.819 152 L CB 0.857 42.997 42.059 0.135 0.000 1.212 152 L HN 0.350 nan 8.230 nan 0.000 0.420 153 I N 3.137 123.601 120.570 -0.176 0.000 2.392 153 I HA 0.382 4.553 4.170 0.000 0.000 0.295 153 I C -0.639 175.312 176.117 -0.278 0.000 0.985 153 I CA 0.032 61.299 61.300 -0.055 0.000 1.221 153 I CB 1.238 39.199 38.000 -0.065 0.000 1.366 153 I HN 0.229 nan 8.210 nan 0.000 0.467 154 F N 3.966 123.929 119.950 0.022 0.000 2.460 154 F HA 0.408 4.935 4.527 0.000 0.000 0.341 154 F C 0.158 176.067 175.800 0.182 0.000 1.130 154 F CA -0.769 57.215 58.000 -0.027 0.000 0.962 154 F CB 1.292 40.062 39.000 -0.384 0.000 1.171 154 F HN 0.317 nan 8.300 nan 0.000 0.436 155 Q N 3.796 123.852 119.800 0.427 0.000 2.295 155 Q HA 0.361 4.701 4.340 0.000 0.000 0.259 155 Q C 0.755 177.027 176.000 0.453 0.000 0.976 155 Q CA 0.173 56.207 55.803 0.384 0.000 0.923 155 Q CB 1.775 30.683 28.738 0.284 0.000 1.185 155 Q HN 0.818 nan 8.270 nan 0.000 0.410 156 I N 0.955 121.758 120.570 0.390 0.000 2.726 156 I HA -0.051 4.119 4.170 0.000 0.000 0.243 156 I C 0.407 176.680 176.117 0.259 0.000 1.082 156 I CA 0.442 61.978 61.300 0.394 0.000 1.447 156 I CB 0.340 38.570 38.000 0.383 0.000 1.250 156 I HN 0.415 nan 8.210 nan 0.000 0.453 157 Q N 0.288 120.215 119.800 0.213 0.000 2.333 157 Q HA 0.559 4.899 4.340 0.000 0.000 0.267 157 Q C -0.284 175.813 176.000 0.162 0.000 1.012 157 Q CA 0.198 56.097 55.803 0.160 0.000 0.824 157 Q CB 2.021 30.840 28.738 0.135 0.000 1.290 157 Q HN 0.449 nan 8.270 nan 0.000 0.449 158 G N 0.643 109.524 108.800 0.135 0.000 2.796 158 G HA2 0.146 4.106 3.960 0.000 0.000 0.571 158 G HA3 0.146 4.106 3.960 0.000 0.000 0.571 158 G C -0.945 174.038 174.900 0.138 0.000 1.370 158 G CA -0.406 44.772 45.100 0.128 0.000 0.856 158 G HN 0.807 nan 8.290 nan 0.000 0.538 159 E N -0.145 120.132 120.200 0.128 0.000 2.212 159 E HA 0.812 5.162 4.350 0.000 0.000 0.268 159 E C -0.166 176.525 176.600 0.153 0.000 0.902 159 E CA -0.208 56.275 56.400 0.138 0.000 0.779 159 E CB 1.910 31.675 29.700 0.108 0.000 1.172 159 E HN 0.833 nan 8.360 nan 0.000 0.409 160 K N 1.075 121.597 120.400 0.204 0.000 2.471 160 K HA 0.489 4.809 4.320 0.000 0.000 0.252 160 K C -0.881 175.874 176.600 0.259 0.000 0.938 160 K CA -0.513 55.895 56.287 0.203 0.000 0.796 160 K CB 1.972 34.638 32.500 0.277 0.000 1.161 160 K HN 0.565 nan 8.250 nan 0.000 0.425 161 T N 2.964 117.604 114.554 0.143 0.000 2.817 161 T HA 0.292 4.642 4.350 0.000 0.000 0.293 161 T C -1.084 173.697 174.700 0.135 0.000 0.964 161 T CA -0.039 62.162 62.100 0.169 0.000 1.085 161 T CB 0.243 69.168 68.868 0.095 0.000 0.921 161 T HN 0.345 nan 8.240 nan 0.000 0.502 162 W N 2.416 123.756 121.300 0.068 0.000 2.702 162 W HA 0.496 5.156 4.660 -0.000 0.000 0.331 162 W C 0.069 176.633 176.519 0.076 0.000 1.049 162 W CA -0.888 56.502 57.345 0.076 0.000 1.230 162 W CB 1.217 30.710 29.460 0.055 0.000 1.408 162 W HN 0.386 nan 8.180 nan 0.000 0.492 163 K N 2.719 123.286 120.400 0.278 0.000 2.138 163 K HA 0.701 5.021 4.320 0.000 0.000 0.263 163 K C -1.187 175.590 176.600 0.294 0.000 0.965 163 K CA -0.929 55.494 56.287 0.227 0.000 0.868 163 K CB 1.446 34.031 32.500 0.141 0.000 1.083 163 K HN 0.129 nan 8.250 nan 0.000 0.443 164 L N 1.390 122.754 121.223 0.234 0.000 2.388 164 L HA 0.723 5.063 4.340 0.000 0.000 0.264 164 L C -1.233 175.750 176.870 0.187 0.000 0.998 164 L CA -0.469 54.508 54.840 0.229 0.000 0.817 164 L CB 2.086 44.245 42.059 0.166 0.000 1.338 164 L HN 0.848 nan 8.230 nan 0.000 0.414 165 A N 2.075 125.029 122.820 0.224 0.000 2.532 165 A HA 0.524 4.844 4.320 0.000 0.000 0.296 165 A C -0.987 176.752 177.584 0.258 0.000 1.058 165 A CA -0.772 51.391 52.037 0.210 0.000 0.729 165 A CB 1.167 20.281 19.000 0.189 0.000 1.285 165 A HN 0.612 nan 8.150 nan 0.000 0.396 166 K N 1.789 122.286 120.400 0.162 0.000 2.485 166 K HA 0.045 4.365 4.320 0.000 0.000 0.277 166 K C -0.210 176.504 176.600 0.189 0.000 0.990 166 K CA -0.043 56.310 56.287 0.110 0.000 0.994 166 K CB 0.382 32.910 32.500 0.048 0.000 0.906 166 K HN 0.632 nan 8.250 nan 0.000 0.488 167 N N 2.730 121.461 118.700 0.051 0.000 2.469 167 N HA -0.002 4.738 4.740 0.000 0.000 0.239 167 N C -0.751 174.723 175.510 -0.060 0.000 1.053 167 N CA 0.050 53.094 53.050 -0.011 0.000 0.937 167 N CB 1.170 39.388 38.487 -0.448 0.000 1.163 167 N HN 0.540 nan 8.380 nan 0.000 0.509 168 E N 2.119 122.340 120.200 0.035 0.000 2.403 168 E HA 0.130 4.480 4.350 0.000 0.000 0.188 168 E C 0.349 176.839 176.600 -0.182 0.000 1.056 168 E CA 0.057 56.419 56.400 -0.064 0.000 0.892 168 E CB -0.323 29.366 29.700 -0.019 0.000 1.049 168 E HN 0.682 nan 8.360 nan 0.000 0.465 169 N N -0.550 117.957 118.700 -0.321 0.000 2.397 169 N HA 0.081 4.821 4.740 0.000 0.000 0.190 169 N C 0.028 175.053 175.510 -0.808 0.000 1.099 169 N CA 0.391 52.991 53.050 -0.750 0.000 0.876 169 N CB 1.599 39.364 38.487 -1.203 0.000 1.143 169 N HN 0.223 nan 8.380 nan 0.000 0.468 170 V N -3.617 115.948 119.914 -0.582 0.000 2.888 170 V HA 0.808 4.928 4.120 0.000 0.000 0.309 170 V C 0.677 176.589 176.094 -0.303 0.000 1.114 170 V CA -0.449 61.638 62.300 -0.354 0.000 0.940 170 V CB 1.189 32.858 31.823 -0.257 0.000 1.021 170 V HN 0.046 nan 8.190 nan 0.000 0.426 171 S N 2.170 117.746 115.700 -0.208 0.000 2.345 171 S HA 0.113 4.583 4.470 0.000 0.000 0.219 171 S C 0.956 175.402 174.600 -0.256 0.000 1.031 171 S CA 1.441 59.510 58.200 -0.218 0.000 0.984 171 S CB -0.313 62.777 63.200 -0.183 0.000 0.874 171 S HN 0.878 nan 8.310 nan 0.000 0.451 172 N N 1.672 120.205 118.700 -0.278 0.000 2.716 172 N HA 0.262 5.002 4.740 0.000 0.000 0.245 172 N C -3.020 172.329 175.510 -0.267 0.000 1.495 172 N CA -0.667 52.217 53.050 -0.276 0.000 0.759 172 N CB 2.027 40.357 38.487 -0.261 0.000 1.261 172 N HN 0.342 nan 8.380 nan 0.000 0.515 176 H N -0.101 119.013 119.070 0.073 0.000 2.679 176 H HA 0.497 5.053 4.556 0.000 0.000 0.369 176 H C -1.720 173.598 175.328 -0.017 0.000 1.178 176 H CA 0.360 56.435 56.048 0.046 0.000 1.419 176 H CB 0.821 30.604 29.762 0.035 0.000 1.458 176 H HN 0.578 nan 8.280 nan 0.000 0.605 177 Y N 2.833 122.557 120.300 -0.961 0.000 2.436 177 Y HA 0.221 4.771 4.550 -0.000 0.000 0.327 177 Y C -1.588 173.896 175.900 -0.693 0.000 1.138 177 Y CA -0.978 56.682 58.100 -0.734 0.000 1.042 177 Y CB 1.353 39.388 38.460 -0.709 0.000 1.302 177 Y HN 0.768 nan 8.280 nan 0.000 0.439 178 D N 4.885 124.805 120.400 -0.800 0.000 2.332 178 D HA 0.317 4.957 4.640 0.000 0.000 0.252 178 D C -0.566 175.365 176.300 -0.615 0.000 1.050 178 D CA -0.539 53.176 54.000 -0.474 0.000 0.970 178 D CB 2.075 42.742 40.800 -0.222 0.000 1.141 178 D HN 0.585 nan 8.370 nan 0.000 0.485 179 L N 1.861 122.964 121.223 -0.200 0.000 2.536 179 L HA 0.157 4.497 4.340 0.000 0.000 0.282 179 L C 1.001 177.784 176.870 -0.144 0.000 1.147 179 L CA 0.183 54.953 54.840 -0.117 0.000 0.936 179 L CB -0.331 41.715 42.059 -0.021 0.000 1.279 179 L HN 0.446 nan 8.230 nan 0.000 0.461 186 P HA 0.019 nan 4.420 nan 0.000 0.268 186 P C 1.147 178.457 177.300 0.018 0.000 1.171 186 P CA 1.577 64.708 63.100 0.052 0.000 0.761 186 P CB 0.718 32.461 31.700 0.072 0.000 0.786 187 D N 1.752 122.167 120.400 0.025 0.000 2.133 187 D HA -0.232 4.408 4.640 0.000 0.000 0.195 187 D C 1.372 177.679 176.300 0.012 0.000 0.997 187 D CA 1.939 55.952 54.000 0.021 0.000 0.840 187 D CB -0.548 40.271 40.800 0.032 0.000 0.947 187 D HN 0.463 nan 8.370 nan 0.000 0.452 188 D N -0.750 119.664 120.400 0.023 0.000 2.103 188 D HA -0.029 4.611 4.640 0.000 0.000 0.199 188 D C 2.140 178.398 176.300 -0.071 0.000 0.978 188 D CA 0.382 54.406 54.000 0.041 0.000 0.829 188 D CB -0.566 40.294 40.800 0.100 0.000 0.981 188 D HN 0.316 nan 8.370 nan 0.000 0.464 189 L N 1.252 122.362 121.223 -0.188 0.000 1.997 189 L HA -0.320 4.020 4.340 0.000 0.000 0.216 189 L C 2.710 179.253 176.870 -0.546 0.000 1.074 189 L CA 2.819 57.325 54.840 -0.557 0.000 0.763 189 L CB -1.243 40.644 42.059 -0.288 0.000 0.890 189 L HN 0.142 nan 8.230 nan 0.000 0.434 190 Q N -1.032 118.617 119.800 -0.251 0.000 2.268 190 Q HA -0.282 4.058 4.340 0.000 0.000 0.210 190 Q C 2.323 178.273 176.000 -0.082 0.000 0.988 190 Q CA 2.392 58.109 55.803 -0.143 0.000 0.883 190 Q CB -1.808 26.920 28.738 -0.016 0.000 0.911 190 Q HN 0.839 nan 8.270 nan 0.000 0.430 191 S N -1.022 114.632 115.700 -0.076 0.000 2.481 191 S HA -0.008 4.462 4.470 0.000 0.000 0.231 191 S C 1.418 176.081 174.600 0.106 0.000 0.996 191 S CA 1.021 59.242 58.200 0.034 0.000 0.942 191 S CB -0.513 62.743 63.200 0.094 0.000 0.768 191 S HN 1.123 nan 8.310 nan 0.000 0.520 192 Y N -2.344 117.977 120.300 0.034 0.000 2.682 192 Y HA 0.531 5.081 4.550 0.000 0.000 0.251 192 Y C 0.209 176.101 175.900 -0.012 0.000 1.172 192 Y CA -2.159 55.940 58.100 -0.002 0.000 1.186 192 Y CB -0.560 37.877 38.460 -0.038 0.000 1.216 192 Y HN 0.298 nan 8.280 nan 0.000 0.540 193 W N 3.629 124.763 121.300 -0.276 0.000 2.272 193 W HA 0.596 5.256 4.660 -0.000 0.000 0.318 193 W C -0.921 175.498 176.519 -0.167 0.000 1.255 193 W CA -0.067 57.086 57.345 -0.320 0.000 1.200 193 W CB 1.335 30.433 29.460 -0.603 0.000 1.170 193 W HN 0.118 nan 8.180 nan 0.000 0.549 194 K N 3.685 123.887 120.400 -0.329 0.000 2.375 194 K HA 0.744 5.064 4.320 0.000 0.000 0.249 194 K C 0.322 176.858 176.600 -0.107 0.000 0.942 194 K CA 0.008 56.238 56.287 -0.094 0.000 0.806 194 K CB 0.862 33.305 32.500 -0.095 0.000 1.227 194 K HN 1.408 nan 8.250 nan 0.000 0.430 195 G N -0.875 107.985 108.800 0.100 0.000 2.698 195 G HA2 0.300 4.260 3.960 0.000 0.000 0.233 195 G HA3 0.300 4.260 3.960 0.000 0.000 0.233 195 G C 0.119 175.210 174.900 0.319 0.000 1.352 195 G CA 0.732 45.912 45.100 0.132 0.000 0.879 195 G HN 1.777 nan 8.290 nan 0.000 0.567 196 D N 1.200 121.755 120.400 0.257 0.000 2.326 196 D HA 0.839 5.479 4.640 0.000 0.000 0.251 196 D C -1.626 174.890 176.300 0.360 0.000 1.023 196 D CA -0.607 53.586 54.000 0.322 0.000 0.966 196 D CB 1.223 42.134 40.800 0.184 0.000 1.156 196 D HN 0.641 nan 8.370 nan 0.000 0.494 197 P HA 0.462 nan 4.420 nan 0.000 0.282 197 P C -2.545 174.808 177.300 0.089 0.000 1.287 197 P CA -0.989 62.342 63.100 0.385 0.000 0.792 197 P CB -0.212 31.774 31.700 0.477 0.000 1.163 198 P HA 0.139 nan 4.420 nan 0.000 0.274 198 P C -0.343 176.869 177.300 -0.148 0.000 1.237 198 P CA -0.232 62.742 63.100 -0.211 0.000 0.793 198 P CB 0.375 31.785 31.700 -0.483 0.000 0.977 199 K N 0.055 120.393 120.400 -0.104 0.000 2.180 199 K HA 0.264 4.584 4.320 0.000 0.000 0.251 199 K C 1.999 178.549 176.600 -0.084 0.000 1.014 199 K CA 0.404 56.650 56.287 -0.067 0.000 0.913 199 K CB -0.595 31.879 32.500 -0.043 0.000 1.008 199 K HN 0.699 nan 8.250 nan 0.000 0.490 200 E N 0.571 120.738 120.200 -0.055 0.000 2.068 200 E HA -0.295 4.055 4.350 0.000 0.000 0.207 200 E C 2.013 178.584 176.600 -0.049 0.000 1.032 200 E CA 2.590 58.961 56.400 -0.049 0.000 0.839 200 E CB -1.705 27.976 29.700 -0.032 0.000 0.758 200 E HN 0.861 nan 8.360 nan 0.000 0.457 201 D N -0.707 119.670 120.400 -0.038 0.000 2.319 201 D HA 0.491 5.131 4.640 0.000 0.000 0.230 201 D C 1.148 177.432 176.300 -0.027 0.000 1.094 201 D CA 0.318 54.303 54.000 -0.025 0.000 0.856 201 D CB -0.805 39.987 40.800 -0.014 0.000 0.915 201 D HN 0.631 nan 8.370 nan 0.000 0.517 202 L N -1.395 119.792 121.223 -0.060 0.000 3.795 202 L HA -0.162 4.178 4.340 0.000 0.000 0.489 202 L C -1.059 175.793 176.870 -0.031 0.000 1.259 202 L CA 0.073 54.872 54.840 -0.069 0.000 0.765 202 L CB -1.101 40.936 42.059 -0.037 0.000 1.519 202 L HN 0.331 nan 8.230 nan 0.000 0.842 203 P HA -0.142 nan 4.420 nan 0.000 0.220 203 P C 0.779 178.077 177.300 -0.003 0.000 1.148 203 P CA 1.131 64.224 63.100 -0.012 0.000 0.803 203 P CB 0.189 31.881 31.700 -0.015 0.000 0.782 204 D N -0.526 119.868 120.400 -0.011 0.000 2.342 204 D HA 0.212 4.852 4.640 0.000 0.000 0.221 204 D C 0.794 177.107 176.300 0.021 0.000 1.101 204 D CA -0.032 53.970 54.000 0.003 0.000 0.837 204 D CB 0.123 40.921 40.800 -0.004 0.000 0.938 204 D HN 0.111 nan 8.370 nan 0.000 0.508 205 A N 0.713 123.551 122.820 0.030 0.000 2.425 205 A HA 0.133 4.453 4.320 0.000 0.000 0.242 205 A C 0.447 178.071 177.584 0.067 0.000 1.077 205 A CA -0.219 51.854 52.037 0.060 0.000 0.781 205 A CB 0.528 19.573 19.000 0.076 0.000 1.020 205 A HN 0.019 nan 8.150 nan 0.000 0.494 206 E N 1.230 121.478 120.200 0.081 0.000 2.290 206 E HA 0.370 4.720 4.350 0.000 0.000 0.277 206 E C -0.486 176.175 176.600 0.100 0.000 1.035 206 E CA -0.119 56.329 56.400 0.080 0.000 0.873 206 E CB 0.255 30.002 29.700 0.079 0.000 1.029 206 E HN 0.417 nan 8.360 nan 0.000 0.419 207 I N 4.109 124.733 120.570 0.091 0.000 2.353 207 I HA 0.397 4.567 4.170 0.000 0.000 0.293 207 I C -0.463 175.722 176.117 0.113 0.000 0.992 207 I CA -0.762 60.605 61.300 0.111 0.000 1.268 207 I CB 1.870 39.924 38.000 0.091 0.000 1.387 207 I HN 0.347 nan 8.210 nan 0.000 0.478 208 V N 5.480 125.486 119.914 0.153 0.000 2.482 208 V HA 0.263 4.383 4.120 0.000 0.000 0.295 208 V C -0.464 175.737 176.094 0.179 0.000 1.026 208 V CA -0.761 61.617 62.300 0.129 0.000 0.856 208 V CB 1.760 33.630 31.823 0.080 0.000 1.001 208 V HN 0.660 nan 8.190 nan 0.000 0.424 209 N N 3.294 122.075 118.700 0.134 0.000 2.419 209 N HA 0.523 5.263 4.740 0.000 0.000 0.264 209 N C -0.894 174.696 175.510 0.134 0.000 1.031 209 N CA -0.471 52.670 53.050 0.152 0.000 0.951 209 N CB 1.245 39.797 38.487 0.109 0.000 1.101 209 N HN 0.511 nan 8.380 nan 0.000 0.488 210 L N 3.172 124.510 121.223 0.192 0.000 2.270 210 L HA 0.297 4.637 4.340 0.000 0.000 0.286 210 L C 0.342 177.299 176.870 0.146 0.000 1.059 210 L CA -0.242 54.688 54.840 0.151 0.000 0.839 210 L CB 0.252 42.441 42.059 0.215 0.000 1.221 210 L HN 0.584 nan 8.230 nan 0.000 0.431 211 T N 2.177 116.790 114.554 0.099 0.000 2.902 211 T HA 0.588 4.938 4.350 0.000 0.000 0.280 211 T C -2.560 172.195 174.700 0.091 0.000 0.992 211 T CA -2.258 59.895 62.100 0.089 0.000 1.015 211 T CB 1.088 69.989 68.868 0.055 0.000 1.044 211 T HN 0.205 nan 8.240 nan 0.000 0.520 212 P HA 0.200 nan 4.420 nan 0.000 0.263 212 P C 1.201 178.479 177.300 -0.036 0.000 1.175 212 P CA 1.522 64.668 63.100 0.076 0.000 0.761 212 P CB 0.014 31.749 31.700 0.058 0.000 0.794 213 G N 1.511 110.231 108.800 -0.133 0.000 2.284 213 G HA2 -0.259 3.701 3.960 0.000 0.000 0.247 213 G HA3 -0.259 3.701 3.960 0.000 0.000 0.247 213 G C 0.599 175.439 174.900 -0.100 0.000 1.012 213 G CA 0.517 45.307 45.100 -0.516 0.000 0.618 213 G HN 0.595 nan 8.290 nan 0.000 0.521 217 Y N 5.457 125.616 120.300 -0.235 0.000 2.341 217 Y HA 0.696 5.246 4.550 -0.000 0.000 0.340 217 Y C -1.379 174.483 175.900 -0.062 0.000 0.997 217 Y CA -0.850 57.201 58.100 -0.082 0.000 1.149 217 Y CB 1.431 39.937 38.460 0.076 0.000 1.171 217 Y HN 0.683 nan 8.280 nan 0.000 0.494 218 L N 10.729 131.592 121.223 -0.599 0.000 2.301 218 L HA 0.564 4.904 4.340 0.000 0.000 0.278 218 L C -2.436 174.003 176.870 -0.718 0.000 1.022 218 L CA -2.295 52.181 54.840 -0.607 0.000 0.854 218 L CB 0.940 42.756 42.059 -0.404 0.000 1.226 218 L HN 0.516 nan 8.230 nan 0.000 0.429 219 P HA 0.057 nan 4.420 nan 0.000 0.272 219 P C -0.874 176.295 177.300 -0.218 0.000 1.230 219 P CA -0.511 62.304 63.100 -0.474 0.000 0.788 219 P CB 0.610 32.129 31.700 -0.301 0.000 0.949 220 R N 0.893 121.307 120.500 -0.144 0.000 2.543 220 R HA 0.302 4.642 4.340 0.000 0.000 0.277 220 R C 0.912 177.104 176.300 -0.179 0.000 1.074 220 R CA 0.778 56.821 56.100 -0.095 0.000 1.076 220 R CB -0.703 29.552 30.300 -0.076 0.000 0.993 220 R HN 0.809 nan 8.270 nan 0.000 0.459 221 G N 2.439 111.125 108.800 -0.191 0.000 2.217 221 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 221 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 221 G C -0.119 174.497 174.900 -0.474 0.000 0.990 221 G CA 0.157 44.953 45.100 -0.507 0.000 0.627 221 G HN 0.560 nan 8.290 nan 0.000 0.522 222 L N 1.869 122.990 121.223 -0.171 0.000 2.418 222 L HA 0.574 4.914 4.340 0.000 0.000 0.274 222 L C 0.742 177.709 176.870 0.163 0.000 1.135 222 L CA -0.575 54.246 54.840 -0.033 0.000 0.870 222 L CB -0.046 42.023 42.059 0.016 0.000 1.154 222 L HN 0.229 nan 8.230 nan 0.000 0.462 223 W N 5.789 127.172 121.300 0.138 0.000 2.170 223 W HA 0.250 4.910 4.660 0.000 0.000 0.342 223 W C 0.342 176.930 176.519 0.116 0.000 1.294 223 W CA 0.188 57.590 57.345 0.095 0.000 1.246 223 W CB 0.125 29.646 29.460 0.101 0.000 1.156 223 W HN 0.568 nan 8.180 nan 0.000 0.572 224 H N -0.720 118.472 119.070 0.203 0.000 3.094 224 H HA 0.592 5.148 4.556 0.000 0.000 0.346 224 H C -1.105 174.236 175.328 0.022 0.000 1.238 224 H CA -1.144 54.980 56.048 0.127 0.000 1.209 224 H CB 0.984 30.856 29.762 0.183 0.000 1.911 224 H HN 0.335 nan 8.280 nan 0.000 0.540 225 S N 1.132 116.925 115.700 0.156 0.000 2.618 225 S HA 0.751 5.221 4.470 0.000 0.000 0.277 225 S C -0.484 174.050 174.600 -0.109 0.000 1.138 225 S CA -0.412 57.824 58.200 0.061 0.000 0.844 225 S CB 2.374 65.619 63.200 0.076 0.000 1.127 225 S HN 1.087 nan 8.310 nan 0.000 0.474 226 T N -2.919 111.544 114.554 -0.152 0.000 2.896 226 T HA 0.958 5.308 4.350 0.000 0.000 0.297 226 T C -0.814 173.808 174.700 -0.130 0.000 1.108 226 T CA -0.586 61.321 62.100 -0.321 0.000 1.004 226 T CB 1.390 69.912 68.868 -0.576 0.000 1.159 226 T HN 1.327 nan 8.240 nan 0.000 0.499 227 K N -0.199 120.130 120.400 -0.118 0.000 2.523 227 K HA 0.837 5.157 4.320 0.000 0.000 0.257 227 K C -0.559 176.026 176.600 -0.026 0.000 0.932 227 K CA -0.694 55.562 56.287 -0.050 0.000 0.812 227 K CB 1.822 34.311 32.500 -0.019 0.000 1.326 227 K HN 1.207 nan 8.250 nan 0.000 0.433 228 S N 1.540 117.235 115.700 -0.008 0.000 2.488 228 S HA 0.298 4.768 4.470 0.000 0.000 0.151 228 S C -0.217 174.399 174.600 0.027 0.000 1.401 228 S CA -0.279 57.936 58.200 0.024 0.000 1.221 228 S CB 0.017 63.239 63.200 0.037 0.000 1.407 228 S HN 0.653 nan 8.310 nan 0.000 0.406 229 D N 1.887 122.303 120.400 0.027 0.000 2.126 229 D HA -0.133 4.507 4.640 0.000 0.000 0.190 229 D C 1.046 177.362 176.300 0.025 0.000 1.001 229 D CA 1.733 55.745 54.000 0.021 0.000 0.841 229 D CB 0.046 40.861 40.800 0.025 0.000 0.949 229 D HN 0.504 nan 8.370 nan 0.000 0.446 230 Q N -0.571 119.256 119.800 0.045 0.000 2.222 230 Q HA 0.587 4.927 4.340 0.000 0.000 0.211 230 Q C -0.507 175.539 176.000 0.077 0.000 1.013 230 Q CA -0.527 55.309 55.803 0.055 0.000 0.993 230 Q CB 0.824 29.600 28.738 0.065 0.000 1.151 230 Q HN 0.217 nan 8.270 nan 0.000 0.544 231 A N 0.794 123.672 122.820 0.096 0.000 2.491 231 A HA 0.407 4.727 4.320 0.000 0.000 0.261 231 A C -0.417 177.272 177.584 0.175 0.000 1.101 231 A CA -0.145 51.987 52.037 0.159 0.000 0.772 231 A CB -0.549 18.563 19.000 0.187 0.000 1.043 231 A HN 0.587 nan 8.150 nan 0.000 0.501 232 T N 0.805 115.483 114.554 0.205 0.000 2.888 232 T HA 0.659 5.009 4.350 0.000 0.000 0.284 232 T C -0.629 174.207 174.700 0.227 0.000 1.017 232 T CA -0.667 61.556 62.100 0.206 0.000 1.022 232 T CB 1.431 70.420 68.868 0.202 0.000 1.013 232 T HN 0.603 nan 8.240 nan 0.000 0.465 233 L N 1.549 122.903 121.223 0.218 0.000 2.410 233 L HA 0.849 5.189 4.340 0.000 0.000 0.270 233 L C -0.975 176.056 176.870 0.269 0.000 0.983 233 L CA -0.491 54.481 54.840 0.219 0.000 0.822 233 L CB 1.647 43.795 42.059 0.149 0.000 1.285 233 L HN 1.148 nan 8.230 nan 0.000 0.409 234 A N 4.045 127.056 122.820 0.318 0.000 2.539 234 A HA 0.761 5.081 4.320 0.000 0.000 0.296 234 A C -2.033 175.757 177.584 0.344 0.000 1.073 234 A CA -0.548 51.704 52.037 0.358 0.000 0.700 234 A CB 1.634 20.878 19.000 0.406 0.000 1.296 234 A HN 0.714 nan 8.150 nan 0.000 0.405 235 L N 1.709 123.125 121.223 0.322 0.000 2.276 235 L HA 0.557 4.897 4.340 0.000 0.000 0.286 235 L C -0.849 176.236 176.870 0.359 0.000 1.024 235 L CA -0.305 54.685 54.840 0.250 0.000 0.826 235 L CB 0.656 42.767 42.059 0.088 0.000 1.211 235 L HN 0.613 nan 8.230 nan 0.000 0.422 236 N N 5.502 124.389 118.700 0.312 0.000 2.499 236 N HA 0.465 5.205 4.740 0.000 0.000 0.281 236 N C -0.922 174.683 175.510 0.159 0.000 1.098 236 N CA -0.230 52.989 53.050 0.282 0.000 0.979 236 N CB 1.337 40.018 38.487 0.322 0.000 1.121 236 N HN 0.449 nan 8.380 nan 0.000 0.466 237 I N 1.900 122.564 120.570 0.156 0.000 2.382 237 I HA 0.266 4.436 4.170 0.000 0.000 0.286 237 I C -0.159 175.797 176.117 -0.268 0.000 1.002 237 I CA -0.348 60.918 61.300 -0.056 0.000 1.135 237 I CB 1.079 39.116 38.000 0.062 0.000 1.288 237 I HN 0.260 nan 8.210 nan 0.000 0.448 238 T N 6.881 121.181 114.554 -0.424 0.000 2.815 238 T HA 0.573 4.923 4.350 0.000 0.000 0.289 238 T C -0.494 173.967 174.700 -0.398 0.000 1.000 238 T CA -0.280 61.634 62.100 -0.310 0.000 0.958 238 T CB 0.582 69.299 68.868 -0.252 0.000 0.944 238 T HN 0.087 nan 8.240 nan 0.000 0.442 239 F N 1.373 121.421 119.950 0.163 0.000 2.450 239 F HA 0.641 5.168 4.527 -0.000 0.000 0.332 239 F C 1.251 177.244 175.800 0.322 0.000 1.093 239 F CA -0.945 57.179 58.000 0.207 0.000 1.003 239 F CB 0.970 40.117 39.000 0.245 0.000 1.151 239 F HN 0.629 nan 8.300 nan 0.000 0.474 240 G N 0.847 109.966 108.800 0.531 0.000 2.664 240 G HA2 0.312 4.272 3.960 0.000 0.000 0.242 240 G HA3 0.312 4.272 3.960 0.000 0.000 0.242 240 G C -0.692 174.394 174.900 0.311 0.000 1.225 240 G CA -0.520 44.874 45.100 0.491 0.000 0.849 240 G HN 0.515 nan 8.290 nan 0.000 0.581 241 Q N 0.898 120.783 119.800 0.142 0.000 2.798 241 Q HA 0.223 4.563 4.340 0.000 0.000 0.250 241 Q C -2.405 173.528 176.000 -0.111 0.000 1.006 241 Q CA -1.382 54.419 55.803 -0.003 0.000 0.759 241 Q CB 1.780 30.483 28.738 -0.058 0.000 1.201 241 Q HN 0.360 nan 8.270 nan 0.000 0.486 242 P HA 0.249 nan 4.420 nan 0.000 0.276 242 P C -0.771 176.265 177.300 -0.439 0.000 1.230 242 P CA -0.071 62.809 63.100 -0.367 0.000 0.776 242 P CB 0.975 32.274 31.700 -0.669 0.000 0.888 243 A N 2.141 124.733 122.820 -0.380 0.000 2.269 243 A HA 0.369 4.689 4.320 0.000 0.000 0.319 243 A C 0.621 177.993 177.584 -0.353 0.000 1.110 243 A CA -0.794 51.035 52.037 -0.346 0.000 0.847 243 A CB 0.105 18.992 19.000 -0.190 0.000 1.161 243 A HN 0.654 nan 8.150 nan 0.000 0.497 244 W N 0.213 121.425 121.300 -0.147 0.000 2.321 244 W HA -0.201 4.459 4.660 0.000 0.000 0.306 244 W C 1.882 178.335 176.519 -0.110 0.000 1.217 244 W CA 1.220 58.490 57.345 -0.126 0.000 1.257 244 W CB -0.254 29.141 29.460 -0.108 0.000 1.145 244 W HN 0.680 nan 8.180 nan 0.000 0.509 245 L N 0.862 122.157 121.223 0.121 0.000 2.043 245 L HA -0.270 4.070 4.340 0.000 0.000 0.212 245 L C 1.841 178.740 176.870 0.048 0.000 1.075 245 L CA 2.084 56.961 54.840 0.063 0.000 0.752 245 L CB -1.130 40.943 42.059 0.023 0.000 0.891 245 L HN -0.031 nan 8.230 nan 0.000 0.432 246 D N -0.504 119.887 120.400 -0.015 0.000 2.078 246 D HA -0.118 4.522 4.640 0.000 0.000 0.193 246 D C 1.274 177.652 176.300 0.130 0.000 0.990 246 D CA 0.832 54.850 54.000 0.029 0.000 0.827 246 D CB -0.186 40.523 40.800 -0.151 0.000 0.975 246 D HN 0.186 nan 8.370 nan 0.000 0.451 250 A N 0.885 123.781 122.820 0.127 0.000 1.902 250 A HA -0.023 4.297 4.320 0.000 0.000 0.217 250 A C 2.325 179.949 177.584 0.066 0.000 1.181 250 A CA 2.324 54.427 52.037 0.110 0.000 0.623 250 A CB -0.477 18.631 19.000 0.181 0.000 0.818 250 A HN 0.398 nan 8.150 nan 0.000 0.443 251 A N -0.940 121.924 122.820 0.073 0.000 1.930 251 A HA 0.056 4.376 4.320 0.000 0.000 0.217 251 A C 2.078 179.665 177.584 0.003 0.000 1.175 251 A CA 1.583 53.644 52.037 0.039 0.000 0.627 251 A CB -0.507 18.516 19.000 0.039 0.000 0.815 251 A HN 0.552 nan 8.150 nan 0.000 0.443 252 L N -0.267 120.955 121.223 -0.002 0.000 2.093 252 L HA -0.053 4.287 4.340 0.000 0.000 0.208 252 L C 2.381 179.213 176.870 -0.063 0.000 1.085 252 L CA 1.933 56.751 54.840 -0.038 0.000 0.755 252 L CB -0.633 41.406 42.059 -0.033 0.000 0.904 252 L HN 0.425 nan 8.230 nan 0.000 0.435 253 R N -0.298 120.182 120.500 -0.033 0.000 2.062 253 R HA -0.188 4.152 4.340 0.000 0.000 0.231 253 R C 2.432 178.702 176.300 -0.050 0.000 1.136 253 R CA 2.030 58.103 56.100 -0.045 0.000 0.948 253 R CB -0.269 30.026 30.300 -0.009 0.000 0.845 253 R HN 0.359 nan 8.270 nan 0.000 0.430 254 K N 1.633 122.018 120.400 -0.026 0.000 2.113 254 K HA -0.220 4.100 4.320 0.000 0.000 0.208 254 K C 1.949 178.525 176.600 -0.041 0.000 1.047 254 K CA 1.990 58.264 56.287 -0.023 0.000 0.928 254 K CB -0.572 31.925 32.500 -0.006 0.000 0.716 254 K HN 0.332 nan 8.250 nan 0.000 0.446 255 K N -0.482 119.884 120.400 -0.056 0.000 2.057 255 K HA 0.055 4.375 4.320 0.000 0.000 0.207 255 K C 2.171 178.701 176.600 -0.118 0.000 1.049 255 K CA 1.547 57.790 56.287 -0.072 0.000 0.931 255 K CB -0.146 32.310 32.500 -0.073 0.000 0.714 255 K HN 0.381 nan 8.250 nan 0.000 0.440 256 L N 0.344 121.448 121.223 -0.199 0.000 2.477 256 L HA 0.070 4.410 4.340 0.000 0.000 0.220 256 L C 2.157 178.905 176.870 -0.204 0.000 1.106 256 L CA -0.027 54.600 54.840 -0.355 0.000 0.851 256 L CB -0.007 41.599 42.059 -0.754 0.000 0.994 256 L HN 0.114 nan 8.230 nan 0.000 0.462 257 I N 0.005 120.514 120.570 -0.102 0.000 2.567 257 I HA -0.280 3.890 4.170 0.000 0.000 0.257 257 I C 2.395 178.525 176.117 0.021 0.000 1.184 257 I CA 1.228 62.516 61.300 -0.020 0.000 1.451 257 I CB 0.218 38.212 38.000 -0.010 0.000 1.089 257 I HN 0.318 nan 8.210 nan 0.000 0.441 258 S N -0.914 114.791 115.700 0.009 0.000 2.406 258 S HA -0.109 4.361 4.470 0.000 0.000 0.228 258 S C 1.029 175.666 174.600 0.062 0.000 1.020 258 S CA 0.110 58.328 58.200 0.030 0.000 0.965 258 S CB -0.434 62.776 63.200 0.016 0.000 0.798 258 S HN 0.439 nan 8.310 nan 0.000 0.488 259 D N 2.297 122.752 120.400 0.092 0.000 2.382 259 D HA 0.096 4.736 4.640 0.000 0.000 0.259 259 D C 0.784 177.205 176.300 0.201 0.000 1.224 259 D CA 0.013 54.114 54.000 0.169 0.000 0.894 259 D CB 0.435 41.411 40.800 0.293 0.000 1.127 259 D HN 0.074 nan 8.370 nan 0.000 0.487 260 N N 3.916 122.693 118.700 0.129 0.000 2.223 260 N HA -0.155 4.585 4.740 0.000 0.000 0.185 260 N C 1.435 177.014 175.510 0.116 0.000 1.016 260 N CA 0.845 53.961 53.050 0.109 0.000 0.863 260 N CB 0.161 38.692 38.487 0.073 0.000 0.983 260 N HN 0.309 nan 8.380 nan 0.000 0.429 261 R N -0.296 120.256 120.500 0.087 0.000 2.103 261 R HA -0.139 4.201 4.340 0.000 0.000 0.242 261 R C 1.763 178.054 176.300 -0.015 0.000 1.142 261 R CA 1.112 57.212 56.100 0.000 0.000 0.960 261 R CB -1.156 29.029 30.300 -0.192 0.000 0.858 261 R HN 0.392 nan 8.270 nan 0.000 0.439 262 F N 0.281 120.271 119.950 0.066 0.000 2.558 262 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 262 F C 2.302 178.137 175.800 0.057 0.000 1.119 262 F CA 0.766 58.803 58.000 0.062 0.000 1.451 262 F CB -0.003 39.020 39.000 0.040 0.000 1.091 262 F HN -0.084 nan 8.300 nan 0.000 0.563 263 R N 0.069 120.694 120.500 0.207 0.000 2.246 263 R HA 0.040 4.380 4.340 0.000 0.000 0.199 263 R C 0.362 176.717 176.300 0.090 0.000 0.984 263 R CA 0.019 56.197 56.100 0.131 0.000 1.015 263 R CB -0.101 30.261 30.300 0.103 0.000 0.930 263 R HN 0.271 nan 8.270 nan 0.000 0.475 264 E N 1.552 121.803 120.200 0.085 0.000 2.442 264 E HA -0.085 4.265 4.350 0.000 0.000 0.262 264 E C -0.497 176.122 176.600 0.032 0.000 1.004 264 E CA -0.201 56.228 56.400 0.048 0.000 0.928 264 E CB 0.537 30.260 29.700 0.039 0.000 0.937 264 E HN -0.059 nan 8.360 nan 0.000 0.446 265 L N 2.961 124.190 121.223 0.011 0.000 2.540 265 L HA 0.098 4.438 4.340 0.000 0.000 0.276 265 L C -0.116 176.750 176.870 -0.007 0.000 1.212 265 L CA 0.504 55.348 54.840 0.007 0.000 0.893 265 L CB 0.218 42.275 42.059 -0.003 0.000 1.138 265 L HN 0.566 nan 8.230 nan 0.000 0.491 266 A N 4.774 127.600 122.820 0.010 0.000 2.249 266 A HA 0.700 5.020 4.320 0.000 0.000 0.281 266 A C -0.467 177.119 177.584 0.002 0.000 1.127 266 A CA 0.148 52.190 52.037 0.007 0.000 0.833 266 A CB 1.048 20.067 19.000 0.032 0.000 1.140 266 A HN 1.367 nan 8.150 nan 0.000 0.502 267 V N 0.327 120.248 119.914 0.012 0.000 2.924 267 V HA 0.390 4.510 4.120 0.000 0.000 0.300 267 V C -1.264 174.861 176.094 0.052 0.000 1.227 267 V CA -0.948 61.361 62.300 0.015 0.000 0.954 267 V CB 1.993 33.810 31.823 -0.010 0.000 1.055 267 V HN 0.941 nan 8.190 nan 0.000 0.429 268 N N 5.182 123.909 118.700 0.044 0.000 2.406 268 N HA 0.116 4.856 4.740 0.000 0.000 0.265 268 N C 1.323 176.857 175.510 0.040 0.000 1.203 268 N CA 0.552 53.635 53.050 0.056 0.000 0.945 268 N CB 0.570 39.057 38.487 0.001 0.000 1.165 268 N HN 0.975 nan 8.380 nan 0.000 0.485 269 H N 3.397 122.464 119.070 -0.005 0.000 2.387 269 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 269 H C 0.711 176.037 175.328 -0.004 0.000 1.090 269 H CA 1.294 57.338 56.048 -0.006 0.000 1.332 269 H CB -0.038 29.724 29.762 -0.001 0.000 1.386 269 H HN 0.606 nan 8.280 nan 0.000 0.516 270 Q N 0.901 120.285 119.800 -0.692 0.000 2.290 270 Q HA -0.159 4.181 4.340 0.000 0.000 0.211 270 Q C 2.462 178.352 176.000 -0.183 0.000 0.991 270 Q CA 2.350 57.873 55.803 -0.467 0.000 0.893 270 Q CB -0.030 28.462 28.738 -0.411 0.000 0.913 270 Q HN 0.687 nan 8.270 nan 0.000 0.428 271 S N 0.332 115.960 115.700 -0.121 0.000 2.377 271 S HA 0.031 4.501 4.470 0.000 0.000 0.223 271 S C 1.357 175.934 174.600 -0.038 0.000 1.030 271 S CA 0.655 58.817 58.200 -0.063 0.000 0.970 271 S CB -1.085 62.088 63.200 -0.044 0.000 0.830 271 S HN 0.425 nan 8.310 nan 0.000 0.473 272 L N 2.598 123.807 121.223 -0.023 0.000 2.473 272 L HA 0.602 4.942 4.340 0.000 0.000 0.268 272 L C 0.981 177.853 176.870 0.003 0.000 1.215 272 L CA -0.213 54.625 54.840 -0.003 0.000 0.823 272 L CB -2.017 40.050 42.059 0.012 0.000 1.099 272 L HN 0.768 nan 8.230 nan 0.000 0.483 273 H N 0.277 119.349 119.070 0.004 0.000 2.895 273 H HA 0.481 5.037 4.556 0.000 0.000 0.371 273 H C 1.475 176.814 175.328 0.017 0.000 1.219 273 H CA 1.399 57.452 56.048 0.007 0.000 1.431 273 H CB -0.277 29.488 29.762 0.005 0.000 1.414 273 H HN 1.602 nan 8.280 nan 0.000 0.617 274 E N 0.577 120.787 120.200 0.017 0.000 2.038 274 E HA -0.115 4.235 4.350 0.000 0.000 0.195 274 E C 3.040 179.652 176.600 0.021 0.000 1.000 274 E CA 2.934 59.348 56.400 0.023 0.000 0.803 274 E CB -1.413 28.299 29.700 0.019 0.000 0.750 274 E HN 1.291 nan 8.360 nan 0.000 0.448 275 S N 0.751 116.460 115.700 0.015 0.000 2.368 275 S HA -0.076 4.394 4.470 0.000 0.000 0.226 275 S C 2.734 177.343 174.600 0.014 0.000 1.044 275 S CA 3.499 61.707 58.200 0.013 0.000 1.062 275 S CB -0.992 62.213 63.200 0.009 0.000 0.931 275 S HN 1.082 nan 8.310 nan 0.000 0.440 276 S N 0.825 116.532 115.700 0.012 0.000 2.406 276 S HA 0.189 4.659 4.470 0.000 0.000 0.228 276 S C 2.240 176.850 174.600 0.017 0.000 1.020 276 S CA 2.220 60.425 58.200 0.009 0.000 0.965 276 S CB -0.799 62.402 63.200 0.002 0.000 0.798 276 S HN 0.912 nan 8.310 nan 0.000 0.488 277 K N 0.636 121.055 120.400 0.032 0.000 2.097 277 K HA 0.242 4.562 4.320 0.000 0.000 0.205 277 K C 2.562 179.181 176.600 0.031 0.000 1.050 277 K CA 1.928 58.245 56.287 0.050 0.000 0.938 277 K CB -1.722 30.827 32.500 0.082 0.000 0.718 277 K HN 0.725 nan 8.250 nan 0.000 0.442 278 S N 1.466 117.181 115.700 0.026 0.000 2.371 278 S HA -0.124 4.346 4.470 0.000 0.000 0.224 278 S C 2.168 176.783 174.600 0.024 0.000 1.029 278 S CA 1.335 59.547 58.200 0.021 0.000 0.978 278 S CB -0.133 63.078 63.200 0.018 0.000 0.833 278 S HN 0.697 nan 8.310 nan 0.000 0.466 279 E N 0.623 120.838 120.200 0.025 0.000 2.097 279 E HA -0.143 4.207 4.350 0.000 0.000 0.196 279 E C 1.921 178.552 176.600 0.050 0.000 1.000 279 E CA 1.029 57.449 56.400 0.035 0.000 0.804 279 E CB -0.302 29.412 29.700 0.023 0.000 0.740 279 E HN 0.592 nan 8.360 nan 0.000 0.454 280 L N 1.155 122.395 121.223 0.027 0.000 2.046 280 L HA -0.208 4.132 4.340 0.000 0.000 0.208 280 L C 2.165 179.069 176.870 0.057 0.000 1.077 280 L CA 0.790 55.647 54.840 0.028 0.000 0.747 280 L CB -0.367 41.693 42.059 0.001 0.000 0.896 280 L HN 0.153 nan 8.230 nan 0.000 0.432 281 N N 0.288 119.006 118.700 0.030 0.000 2.061 281 N HA -0.177 4.563 4.740 0.000 0.000 0.193 281 N C 1.722 177.252 175.510 0.035 0.000 1.030 281 N CA 1.720 54.781 53.050 0.019 0.000 0.856 281 N CB -0.652 37.838 38.487 0.005 0.000 1.023 281 N HN 0.393 nan 8.380 nan 0.000 0.424 282 G N -0.702 108.125 108.800 0.045 0.000 2.402 282 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 282 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 282 G C 1.548 176.474 174.900 0.043 0.000 1.162 282 G CA 0.449 45.570 45.100 0.035 0.000 0.777 282 G HN 0.341 nan 8.290 nan 0.000 0.539 283 Y N 1.011 121.287 120.300 -0.039 0.000 2.151 283 Y HA -0.110 4.440 4.550 -0.000 0.000 0.284 283 Y C 2.576 178.430 175.900 -0.077 0.000 1.166 283 Y CA 1.512 59.578 58.100 -0.057 0.000 1.163 283 Y CB -0.072 38.356 38.460 -0.053 0.000 0.974 283 Y HN 0.098 nan 8.280 nan 0.000 0.511 284 L N -0.514 120.784 121.223 0.125 0.000 2.240 284 L HA -0.126 4.214 4.340 0.000 0.000 0.211 284 L C 2.281 179.142 176.870 -0.016 0.000 1.106 284 L CA 0.759 55.624 54.840 0.043 0.000 0.793 284 L CB -0.457 41.630 42.059 0.046 0.000 0.927 284 L HN 0.201 nan 8.230 nan 0.000 0.446 285 E N -0.235 119.955 120.200 -0.016 0.000 2.110 285 E HA -0.211 4.139 4.350 0.000 0.000 0.193 285 E C 2.281 178.849 176.600 -0.054 0.000 0.988 285 E CA 1.329 57.715 56.400 -0.024 0.000 0.804 285 E CB -0.193 29.496 29.700 -0.018 0.000 0.745 285 E HN 0.286 nan 8.360 nan 0.000 0.458 286 S N 0.401 116.037 115.700 -0.106 0.000 2.351 286 S HA -0.163 4.307 4.470 0.000 0.000 0.220 286 S C 1.951 176.463 174.600 -0.146 0.000 1.035 286 S CA 1.019 59.126 58.200 -0.156 0.000 1.031 286 S CB -0.087 62.941 63.200 -0.286 0.000 0.928 286 S HN 0.051 nan 8.310 nan 0.000 0.433 287 L N 1.525 122.620 121.223 -0.214 0.000 2.012 287 L HA -0.001 4.339 4.340 0.000 0.000 0.210 287 L C 2.282 179.166 176.870 0.023 0.000 1.073 287 L CA 1.462 56.154 54.840 -0.246 0.000 0.748 287 L CB -1.135 40.679 42.059 -0.408 0.000 0.891 287 L HN 0.388 nan 8.230 nan 0.000 0.431 288 I N -0.714 119.868 120.570 0.020 0.000 2.091 288 I HA -0.425 3.745 4.170 0.000 0.000 0.239 288 I C 3.005 179.163 176.117 0.069 0.000 1.061 288 I CA 2.040 63.378 61.300 0.065 0.000 1.317 288 I CB -0.796 37.224 38.000 0.033 0.000 1.031 288 I HN 0.444 nan 8.210 nan 0.000 0.401 289 Q N 0.239 120.059 119.800 0.033 0.000 2.061 289 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 289 Q C 2.178 178.210 176.000 0.054 0.000 0.984 289 Q CA 2.712 58.532 55.803 0.030 0.000 0.846 289 Q CB -1.927 26.815 28.738 0.007 0.000 0.902 289 Q HN 0.625 nan 8.270 nan 0.000 0.421 290 T N 1.030 115.632 114.554 0.079 0.000 2.720 290 T HA -0.153 4.197 4.350 0.000 0.000 0.268 290 T C 1.966 176.760 174.700 0.157 0.000 1.037 290 T CA 1.379 63.557 62.100 0.131 0.000 1.144 290 T CB -0.461 68.532 68.868 0.208 0.000 0.864 290 T HN 0.459 nan 8.240 nan 0.000 0.444 291 L N 1.771 123.132 121.223 0.230 0.000 1.971 291 L HA -0.175 4.165 4.340 0.000 0.000 0.215 291 L C 2.909 179.806 176.870 0.045 0.000 1.072 291 L CA 2.660 57.570 54.840 0.117 0.000 0.758 291 L CB -1.117 41.040 42.059 0.164 0.000 0.889 291 L HN 0.370 nan 8.230 nan 0.000 0.433 292 S N -0.967 114.763 115.700 0.051 0.000 2.365 292 S HA -0.322 4.148 4.470 0.000 0.000 0.225 292 S C 1.951 176.559 174.600 0.012 0.000 1.039 292 S CA 2.142 60.357 58.200 0.025 0.000 1.033 292 S CB -0.775 62.439 63.200 0.024 0.000 0.887 292 S HN 0.665 nan 8.310 nan 0.000 0.447 293 E N 0.719 120.931 120.200 0.019 0.000 2.107 293 E HA -0.063 4.287 4.350 0.000 0.000 0.191 293 E C 1.997 178.597 176.600 -0.001 0.000 0.982 293 E CA 0.769 57.175 56.400 0.009 0.000 0.809 293 E CB -0.038 29.671 29.700 0.016 0.000 0.756 293 E HN 0.548 nan 8.360 nan 0.000 0.459 294 N N 0.468 119.165 118.700 -0.005 0.000 2.188 294 N HA -0.115 4.625 4.740 0.000 0.000 0.184 294 N C 1.764 177.255 175.510 -0.032 0.000 1.018 294 N CA 1.135 54.169 53.050 -0.028 0.000 0.858 294 N CB -0.057 38.393 38.487 -0.063 0.000 0.989 294 N HN 0.103 nan 8.380 nan 0.000 0.426 295 A N 1.236 124.040 122.820 -0.027 0.000 1.933 295 A HA -0.122 4.198 4.320 0.000 0.000 0.218 295 A C 2.235 179.802 177.584 -0.027 0.000 1.175 295 A CA 2.104 54.124 52.037 -0.028 0.000 0.628 295 A CB -0.868 18.121 19.000 -0.019 0.000 0.814 295 A HN 0.484 nan 8.150 nan 0.000 0.444 296 E N -0.426 119.761 120.200 -0.021 0.000 2.268 296 E HA -0.124 4.226 4.350 0.000 0.000 0.195 296 E C 1.907 178.492 176.600 -0.026 0.000 0.995 296 E CA 1.936 58.322 56.400 -0.023 0.000 0.836 296 E CB -1.393 28.298 29.700 -0.016 0.000 0.763 296 E HN 0.910 nan 8.360 nan 0.000 0.491 297 T N -2.028 112.511 114.554 -0.024 0.000 3.057 297 T HA 0.259 4.609 4.350 0.000 0.000 0.254 297 T C 0.979 175.661 174.700 -0.029 0.000 1.094 297 T CA -0.100 61.986 62.100 -0.024 0.000 1.088 297 T CB -0.286 68.570 68.868 -0.019 0.000 0.934 297 T HN 0.216 nan 8.240 nan 0.000 0.497 298 L N 4.104 125.306 121.223 -0.035 0.000 2.605 298 L HA 0.241 4.581 4.340 0.000 0.000 0.296 298 L C 0.679 177.518 176.870 -0.052 0.000 1.255 298 L CA 0.932 55.747 54.840 -0.042 0.000 0.879 298 L CB 0.277 42.307 42.059 -0.048 0.000 1.124 298 L HN 0.617 nan 8.230 nan 0.000 0.507 299 T N 1.384 115.906 114.554 -0.054 0.000 2.930 299 T HA 0.566 4.916 4.350 0.000 0.000 0.290 299 T C -1.981 172.651 174.700 -0.112 0.000 1.052 299 T CA -1.658 60.404 62.100 -0.065 0.000 1.017 299 T CB 1.580 70.430 68.868 -0.031 0.000 1.137 299 T HN 0.385 nan 8.240 nan 0.000 0.511 300 P HA -0.061 nan 4.420 nan 0.000 0.215 300 P C 1.876 179.024 177.300 -0.253 0.000 1.157 300 P CA 2.245 65.165 63.100 -0.299 0.000 0.874 300 P CB -0.239 31.349 31.700 -0.186 0.000 0.790 301 E N 0.282 120.501 120.200 0.033 0.000 2.058 301 E HA -0.297 4.053 4.350 0.000 0.000 0.194 301 E C 2.028 178.700 176.600 0.120 0.000 0.997 301 E CA 1.752 58.270 56.400 0.196 0.000 0.801 301 E CB -1.707 28.085 29.700 0.153 0.000 0.746 301 E HN 0.433 nan 8.360 nan 0.000 0.450 302 Q N -0.562 119.261 119.800 0.037 0.000 2.112 302 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 302 Q C 2.475 178.496 176.000 0.034 0.000 0.987 302 Q CA 1.754 57.577 55.803 0.033 0.000 0.858 302 Q CB -0.369 28.371 28.738 0.004 0.000 0.905 302 Q HN 0.683 nan 8.270 nan 0.000 0.420 303 I N -0.324 120.217 120.570 -0.049 0.000 2.179 303 I HA -0.264 3.906 4.170 0.000 0.000 0.242 303 I C 1.772 177.936 176.117 0.077 0.000 1.088 303 I CA 1.001 62.277 61.300 -0.040 0.000 1.357 303 I CB -0.254 37.636 38.000 -0.185 0.000 1.051 303 I HN 0.126 nan 8.210 nan 0.000 0.409 304 F N 1.180 121.226 119.950 0.161 0.000 2.075 304 F HA -0.249 4.278 4.527 -0.000 0.000 0.297 304 F C 2.688 178.567 175.800 0.131 0.000 1.113 304 F CA 1.426 59.526 58.000 0.167 0.000 1.218 304 F CB -1.141 37.935 39.000 0.127 0.000 0.984 304 F HN 0.063 nan 8.300 nan 0.000 0.472 305 Q N -0.361 119.621 119.800 0.303 0.000 2.368 305 Q HA -0.129 4.211 4.340 0.000 0.000 0.210 305 Q C 1.947 178.042 176.000 0.158 0.000 0.982 305 Q CA 1.313 57.229 55.803 0.188 0.000 0.884 305 Q CB -0.353 28.466 28.738 0.135 0.000 0.933 305 Q HN 0.262 nan 8.270 nan 0.000 0.460 306 S N 1.044 116.851 115.700 0.179 0.000 2.603 306 S HA -0.141 4.329 4.470 0.000 0.000 0.229 306 S C 1.547 176.315 174.600 0.281 0.000 0.972 306 S CA 0.749 59.060 58.200 0.184 0.000 0.935 306 S CB -0.123 63.196 63.200 0.198 0.000 0.769 306 S HN 0.521 nan 8.310 nan 0.000 0.536 307 Q N 1.166 121.145 119.800 0.300 0.000 2.439 307 Q HA -0.026 4.314 4.340 0.000 0.000 0.211 307 Q C 1.101 177.278 176.000 0.295 0.000 0.978 307 Q CA 1.510 57.540 55.803 0.379 0.000 0.897 307 Q CB -0.896 27.994 28.738 0.254 0.000 0.956 307 Q HN 0.590 nan 8.270 nan 0.000 0.483 308 D N 0.451 120.930 120.400 0.131 0.000 2.325 308 D HA 0.391 5.031 4.640 0.000 0.000 0.225 308 D C 0.958 177.186 176.300 -0.120 0.000 1.096 308 D CA 0.513 54.532 54.000 0.031 0.000 0.844 308 D CB -0.016 40.801 40.800 0.029 0.000 0.925 308 D HN 0.677 nan 8.370 nan 0.000 0.513 309 S N 0.096 115.616 115.700 -0.300 0.000 2.661 309 S HA 0.476 4.946 4.470 0.000 0.000 0.265 309 S C 0.088 174.190 174.600 -0.830 0.000 1.225 309 S CA -0.196 57.709 58.200 -0.492 0.000 0.986 309 S CB 0.703 63.654 63.200 -0.416 0.000 1.008 309 S HN 0.231 nan 8.310 nan 0.000 0.565 310 D N -0.109 119.936 120.400 -0.591 0.000 2.373 310 D HA 0.457 5.097 4.640 0.000 0.000 0.227 310 D C -0.641 175.443 176.300 -0.361 0.000 1.091 310 D CA -0.540 53.216 54.000 -0.408 0.000 0.840 310 D CB -0.106 40.602 40.800 -0.153 0.000 1.060 310 D HN 0.297 nan 8.370 nan 0.000 0.502 311 F N 1.497 121.500 119.950 0.088 0.000 2.727 311 F HA 0.258 4.785 4.527 0.000 0.000 0.302 311 F C 0.828 176.714 175.800 0.144 0.000 1.097 311 F CA -0.396 57.662 58.000 0.097 0.000 1.330 311 F CB 0.405 39.454 39.000 0.082 0.000 1.084 311 F HN 0.244 nan 8.300 nan 0.000 0.578 312 D N -0.025 120.544 120.400 0.282 0.000 3.118 312 D HA 0.146 4.786 4.640 0.000 0.000 0.259 312 D C -2.040 174.405 176.300 0.241 0.000 1.292 312 D CA -1.634 52.570 54.000 0.339 0.000 0.784 312 D CB 0.811 41.852 40.800 0.402 0.000 1.413 312 D HN -0.148 nan 8.370 nan 0.000 0.583 313 P HA -0.183 nan 4.420 nan 0.000 0.219 313 P C 1.163 178.415 177.300 -0.082 0.000 1.146 313 P CA 0.941 64.001 63.100 -0.066 0.000 0.808 313 P CB 0.186 31.759 31.700 -0.212 0.000 0.779 314 Y N 0.737 121.106 120.300 0.115 0.000 2.070 314 Y HA -0.196 4.354 4.550 0.000 0.000 0.280 314 Y C 2.896 178.881 175.900 0.142 0.000 1.148 314 Y CA 1.431 59.601 58.100 0.116 0.000 1.125 314 Y CB -1.577 36.968 38.460 0.142 0.000 0.975 314 Y HN -0.070 nan 8.280 nan 0.000 0.492 315 Q N -0.314 119.712 119.800 0.377 0.000 2.170 315 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 315 Q C 2.494 178.647 176.000 0.256 0.000 0.976 315 Q CA 1.384 57.410 55.803 0.371 0.000 0.858 315 Q CB -0.631 28.330 28.738 0.371 0.000 0.907 315 Q HN 0.390 nan 8.270 nan 0.000 0.433 316 S N -0.109 115.687 115.700 0.160 0.000 2.345 316 S HA -0.098 4.372 4.470 0.000 0.000 0.220 316 S C 1.940 176.541 174.600 0.003 0.000 1.031 316 S CA 1.585 59.827 58.200 0.069 0.000 0.996 316 S CB -0.071 63.153 63.200 0.040 0.000 0.882 316 S HN 0.457 nan 8.310 nan 0.000 0.445 317 T N 1.796 116.352 114.554 0.002 0.000 2.746 317 T HA -0.109 4.241 4.350 0.000 0.000 0.267 317 T C 1.911 176.601 174.700 -0.016 0.000 1.039 317 T CA 1.260 63.355 62.100 -0.009 0.000 1.142 317 T CB -0.325 68.523 68.868 -0.033 0.000 0.866 317 T HN 0.411 nan 8.240 nan 0.000 0.444 318 Q N 0.006 119.789 119.800 -0.028 0.000 2.061 318 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 318 Q C 2.302 178.077 176.000 -0.376 0.000 0.984 318 Q CA 1.179 56.920 55.803 -0.102 0.000 0.846 318 Q CB -0.339 28.418 28.738 0.032 0.000 0.902 318 Q HN 0.300 nan 8.270 nan 0.000 0.421 319 L N -0.090 120.759 121.223 -0.624 0.000 2.012 319 L HA -0.175 4.165 4.340 0.000 0.000 0.210 319 L C 2.089 178.752 176.870 -0.345 0.000 1.073 319 L CA 1.614 55.975 54.840 -0.799 0.000 0.748 319 L CB -0.716 41.071 42.059 -0.453 0.000 0.891 319 L HN 0.046 nan 8.230 nan 0.000 0.431 320 V N -1.021 118.794 119.914 -0.165 0.000 2.358 320 V HA -0.281 3.839 4.120 0.000 0.000 0.246 320 V C 2.325 178.399 176.094 -0.034 0.000 1.047 320 V CA 1.859 64.112 62.300 -0.078 0.000 1.035 320 V CB -0.666 31.141 31.823 -0.026 0.000 0.658 320 V HN 0.440 nan 8.190 nan 0.000 0.452 321 F N 0.943 120.814 119.950 -0.130 0.000 2.126 321 F HA -0.187 4.340 4.527 0.000 0.000 0.299 321 F C 2.579 178.325 175.800 -0.090 0.000 1.096 321 F CA 1.779 59.726 58.000 -0.089 0.000 1.255 321 F CB -0.211 38.748 39.000 -0.067 0.000 0.997 321 F HN 0.001 nan 8.300 nan 0.000 0.479 322 R N -0.471 120.031 120.500 0.004 0.000 2.115 322 R HA -0.131 4.209 4.340 0.000 0.000 0.230 322 R C 2.140 178.389 176.300 -0.086 0.000 1.111 322 R CA 1.245 57.324 56.100 -0.035 0.000 0.976 322 R CB -0.374 29.870 30.300 -0.093 0.000 0.870 322 R HN 0.449 nan 8.270 nan 0.000 0.445 323 Q N 0.416 120.135 119.800 -0.135 0.000 2.167 323 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 323 Q C 1.971 177.902 176.000 -0.114 0.000 0.970 323 Q CA 0.950 56.678 55.803 -0.125 0.000 0.855 323 Q CB 0.041 28.702 28.738 -0.129 0.000 0.911 323 Q HN 0.364 nan 8.270 nan 0.000 0.438 324 L N 0.288 121.410 121.223 -0.169 0.000 2.551 324 L HA -0.081 4.259 4.340 0.000 0.000 0.228 324 L C 1.400 178.150 176.870 -0.199 0.000 1.153 324 L CA 0.524 55.234 54.840 -0.216 0.000 0.851 324 L CB 0.028 41.873 42.059 -0.357 0.000 0.959 324 L HN 0.211 nan 8.230 nan 0.000 0.451 325 L N -0.845 120.294 121.223 -0.141 0.000 2.910 325 L HA 0.245 4.585 4.340 0.000 0.000 0.252 325 L C 1.359 178.230 176.870 0.001 0.000 1.195 325 L CA -0.367 54.431 54.840 -0.069 0.000 1.003 325 L CB -0.469 41.574 42.059 -0.028 0.000 1.328 325 L HN 0.136 nan 8.230 nan 0.000 0.540 326 T N 0.000 114.560 114.554 0.010 0.000 3.816 326 T HA 0.000 4.350 4.350 0.000 0.000 0.228 326 T CA 0.000 62.149 62.100 0.082 0.000 1.349 326 T CB 0.000 68.910 68.868 0.070 0.000 0.612 326 T HN 0.000 nan 8.240 nan 0.000 0.658