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 3m83_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMAFFDLPLE ELKKYRPERY EEKDFDEFWE ETLAESEKFP LDPVFERMES DATA SEQUENCE HLKTVEAYDV TFSGYRGQRI KGWLLVPKLE EEKLPCVVQY IGYNGGRGFP DATA SEQUENCE HDWLFWPSMG YICFVMDTRG QGSGWLKGDT PDYPEGPVDP QYPGFMTRGI DATA SEQUENCE LDPRTYYYRR VFTDAVRAVE AAASFPQVDQ ERIVIAGGXQ GGGIALAVSA DATA SEQUENCE LSKKAKALLC DVPFLCHFRR AVQLVDTHPY AEITNFLKTH RDKEEIVFRT DATA SEQUENCE LSYFDGVNFA ARAKIPALFS VGLMDNICPP STVFAAYNYY AGPKEIRIYP DATA SEQUENCE YNNHEGGGSF QAVEQVKFLK KLFEK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.367 175.328 0.065 0.000 0.993 0 H CA 0.000 56.081 56.048 0.055 0.000 1.023 0 H CB 0.000 29.799 29.762 0.062 0.000 1.292 1 M N 2.579 122.411 119.600 0.386 0.000 2.157 1 M HA 0.578 5.061 4.480 0.005 0.000 0.354 1 M C -0.251 176.293 176.300 0.407 0.000 1.170 1 M CA 0.045 55.522 55.300 0.295 0.000 1.060 1 M CB 0.766 33.509 32.600 0.237 0.000 1.615 1 M HN 0.668 nan 8.290 nan 0.000 0.460 2 A N 4.498 127.508 122.820 0.317 0.000 2.445 2 A HA 0.283 4.606 4.320 0.005 0.000 0.242 2 A C -0.331 177.471 177.584 0.363 0.000 1.075 2 A CA -0.434 51.797 52.037 0.324 0.000 0.777 2 A CB -0.212 18.927 19.000 0.232 0.000 1.013 2 A HN 0.849 nan 8.150 nan 0.000 0.493 3 F N 2.801 122.874 119.950 0.205 0.000 2.607 3 F HA 0.393 4.923 4.527 0.004 0.000 0.374 3 F C -0.246 175.713 175.800 0.265 0.000 1.104 3 F CA 0.555 58.651 58.000 0.161 0.000 1.296 3 F CB 0.012 39.058 39.000 0.075 0.000 1.085 3 F HN 0.529 nan 8.300 nan 0.000 0.584 4 F N 4.492 123.891 119.950 -0.919 0.000 2.650 4 F HA 0.473 5.002 4.527 0.003 0.000 0.310 4 F C -1.563 173.675 175.800 -0.936 0.000 1.112 4 F CA -1.239 56.323 58.000 -0.731 0.000 0.986 4 F CB 0.708 39.528 39.000 -0.300 0.000 1.285 4 F HN 0.400 nan 8.300 nan 0.000 0.440 5 D N 1.722 121.723 120.400 -0.666 0.000 2.624 5 D HA 0.514 5.157 4.640 0.005 0.000 0.257 5 D C -0.308 175.866 176.300 -0.211 0.000 1.167 5 D CA -0.565 53.144 54.000 -0.485 0.000 1.086 5 D CB 1.710 42.393 40.800 -0.194 0.000 1.210 5 D HN 0.738 nan 8.370 nan 0.000 0.631 6 L N 1.269 122.372 121.223 -0.200 0.000 2.506 6 L HA 0.131 4.474 4.340 0.005 0.000 0.281 6 L C -1.768 175.035 176.870 -0.111 0.000 1.228 6 L CA -1.104 53.642 54.840 -0.156 0.000 0.850 6 L CB -0.172 41.733 42.059 -0.257 0.000 1.110 6 L HN 0.258 nan 8.230 nan 0.000 0.496 7 P HA -0.089 nan 4.420 nan 0.000 0.267 7 P C 0.482 177.695 177.300 -0.145 0.000 1.201 7 P CA -0.295 62.754 63.100 -0.085 0.000 0.775 7 P CB 0.528 32.188 31.700 -0.068 0.000 0.854 8 L N 3.698 124.833 121.223 -0.147 0.000 2.079 8 L HA -0.246 4.097 4.340 0.005 0.000 0.210 8 L C 2.479 179.211 176.870 -0.231 0.000 1.081 8 L CA 2.737 57.447 54.840 -0.216 0.000 0.752 8 L CB -1.683 40.287 42.059 -0.149 0.000 0.896 8 L HN 0.511 nan 8.230 nan 0.000 0.433 9 E N -0.532 119.581 120.200 -0.145 0.000 2.110 9 E HA -0.272 4.081 4.350 0.005 0.000 0.193 9 E C 2.012 178.539 176.600 -0.123 0.000 0.988 9 E CA 1.668 57.999 56.400 -0.115 0.000 0.804 9 E CB -0.798 28.858 29.700 -0.074 0.000 0.745 9 E HN 0.775 nan 8.360 nan 0.000 0.458 10 E N -0.226 119.897 120.200 -0.128 0.000 2.072 10 E HA 0.015 4.368 4.350 0.005 0.000 0.190 10 E C 2.352 178.866 176.600 -0.143 0.000 0.982 10 E CA 0.748 57.084 56.400 -0.107 0.000 0.803 10 E CB -0.154 29.486 29.700 -0.100 0.000 0.755 10 E HN 0.484 nan 8.360 nan 0.000 0.453 11 L N 1.096 122.144 121.223 -0.291 0.000 2.043 11 L HA -0.255 4.088 4.340 0.005 0.000 0.212 11 L C 2.290 178.861 176.870 -0.498 0.000 1.075 11 L CA 1.444 55.986 54.840 -0.497 0.000 0.752 11 L CB -0.376 41.104 42.059 -0.965 0.000 0.891 11 L HN 0.056 nan 8.230 nan 0.000 0.432 12 K N -0.045 120.093 120.400 -0.437 0.000 2.280 12 K HA -0.142 4.181 4.320 0.005 0.000 0.202 12 K C 1.568 178.154 176.600 -0.023 0.000 1.047 12 K CA 1.017 57.202 56.287 -0.170 0.000 0.942 12 K CB 0.044 32.482 32.500 -0.104 0.000 0.739 12 K HN 0.321 nan 8.250 nan 0.000 0.457 13 K N -0.473 119.909 120.400 -0.031 0.000 2.374 13 K HA 0.035 4.358 4.320 0.005 0.000 0.202 13 K C -0.442 176.173 176.600 0.026 0.000 1.040 13 K CA -0.312 55.968 56.287 -0.011 0.000 1.085 13 K CB 0.431 32.921 32.500 -0.017 0.000 0.873 13 K HN -0.005 nan 8.250 nan 0.000 0.539 14 Y N 2.623 122.879 120.300 -0.073 0.000 2.587 14 Y HA 0.050 4.601 4.550 0.002 0.000 0.344 14 Y C -0.343 175.519 175.900 -0.063 0.000 1.061 14 Y CA -0.103 57.972 58.100 -0.041 0.000 1.370 14 Y CB 0.188 38.647 38.460 -0.001 0.000 1.163 14 Y HN -0.158 nan 8.280 nan 0.000 0.527 15 R N 7.533 127.786 120.500 -0.412 0.000 2.644 15 R HA 0.251 4.594 4.340 0.005 0.000 0.271 15 R C -2.557 173.547 176.300 -0.327 0.000 1.687 15 R CA -1.655 54.159 56.100 -0.477 0.000 1.655 15 R CB 0.581 30.607 30.300 -0.457 0.000 1.285 15 R HN 0.531 nan 8.270 nan 0.000 0.643 16 P HA -0.031 nan 4.420 nan 0.000 0.272 16 P C -0.445 176.805 177.300 -0.084 0.000 1.230 16 P CA -0.200 62.713 63.100 -0.312 0.000 0.788 16 P CB 0.840 32.274 31.700 -0.444 0.000 0.949 17 E N 1.792 121.963 120.200 -0.049 0.000 2.480 17 E HA -0.039 4.314 4.350 0.005 0.000 0.258 17 E C -0.081 176.462 176.600 -0.094 0.000 0.984 17 E CA -0.037 56.341 56.400 -0.037 0.000 0.930 17 E CB 0.365 30.053 29.700 -0.020 0.000 0.936 17 E HN 0.236 nan 8.360 nan 0.000 0.466 18 R N 3.044 123.439 120.500 -0.176 0.000 2.441 18 R HA 0.146 4.489 4.340 0.005 0.000 0.284 18 R C -0.778 175.468 176.300 -0.090 0.000 1.070 18 R CA -0.458 55.486 56.100 -0.262 0.000 1.047 18 R CB 0.724 30.720 30.300 -0.506 0.000 1.016 18 R HN 0.461 nan 8.270 nan 0.000 0.477 19 Y N 2.934 123.122 120.300 -0.186 0.000 2.326 19 Y HA 0.261 4.813 4.550 0.004 0.000 0.331 19 Y C -0.941 174.851 175.900 -0.180 0.000 0.962 19 Y CA -1.031 56.983 58.100 -0.144 0.000 1.167 19 Y CB 0.968 39.381 38.460 -0.078 0.000 1.148 19 Y HN 0.703 nan 8.280 nan 0.000 0.463 20 E N 3.996 123.795 120.200 -0.669 0.000 2.413 20 E HA 0.404 4.757 4.350 0.005 0.000 0.277 20 E C -1.340 174.922 176.600 -0.564 0.000 0.958 20 E CA -1.100 54.809 56.400 -0.817 0.000 0.779 20 E CB 1.821 31.138 29.700 -0.638 0.000 1.278 20 E HN 0.433 nan 8.360 nan 0.000 0.456 21 E N 1.168 121.029 120.200 -0.565 0.000 2.374 21 E HA 0.107 4.460 4.350 0.005 0.000 0.260 21 E C 0.216 176.751 176.600 -0.108 0.000 1.101 21 E CA -0.223 56.026 56.400 -0.252 0.000 0.907 21 E CB 1.097 30.649 29.700 -0.247 0.000 1.014 21 E HN 0.491 nan 8.360 nan 0.000 0.427 22 K N 0.689 121.083 120.400 -0.010 0.000 2.283 22 K HA -0.128 4.195 4.320 0.005 0.000 0.202 22 K C 0.752 177.400 176.600 0.080 0.000 1.048 22 K CA 1.225 57.528 56.287 0.026 0.000 0.948 22 K CB 0.115 32.635 32.500 0.033 0.000 0.742 22 K HN 0.373 nan 8.250 nan 0.000 0.458 23 D N -0.226 120.247 120.400 0.121 0.000 2.395 23 D HA -0.074 4.569 4.640 0.005 0.000 0.226 23 D C 1.144 177.623 176.300 0.300 0.000 1.146 23 D CA -0.347 53.767 54.000 0.190 0.000 0.830 23 D CB -0.375 40.536 40.800 0.186 0.000 0.958 23 D HN 0.054 nan 8.370 nan 0.000 0.501 24 F N 2.012 122.007 119.950 0.075 0.000 2.065 24 F HA -0.250 4.280 4.527 0.006 0.000 0.298 24 F C 1.600 177.591 175.800 0.319 0.000 1.112 24 F CA 1.916 59.990 58.000 0.122 0.000 1.212 24 F CB 0.037 38.972 39.000 -0.108 0.000 0.975 24 F HN -0.120 nan 8.300 nan 0.000 0.476 25 D N -0.055 120.651 120.400 0.510 0.000 2.117 25 D HA -0.157 4.486 4.640 0.005 0.000 0.198 25 D C 2.038 178.496 176.300 0.263 0.000 0.982 25 D CA 1.652 55.894 54.000 0.403 0.000 0.828 25 D CB -0.308 40.669 40.800 0.295 0.000 0.967 25 D HN 0.431 nan 8.370 nan 0.000 0.464 26 E N 0.368 120.692 120.200 0.206 0.000 2.110 26 E HA -0.134 4.219 4.350 0.005 0.000 0.193 26 E C 1.773 178.424 176.600 0.086 0.000 0.988 26 E CA 0.336 56.815 56.400 0.132 0.000 0.804 26 E CB -0.381 29.388 29.700 0.115 0.000 0.745 26 E HN 0.240 nan 8.360 nan 0.000 0.458 27 F N -0.437 119.477 119.950 -0.061 0.000 2.091 27 F HA -0.230 4.300 4.527 0.005 0.000 0.299 27 F C 1.564 177.159 175.800 -0.342 0.000 1.103 27 F CA 1.699 59.533 58.000 -0.277 0.000 1.228 27 F CB -0.358 38.372 39.000 -0.451 0.000 0.984 27 F HN 0.054 nan 8.300 nan 0.000 0.477 28 W N 0.733 121.984 121.300 -0.083 0.000 2.418 28 W HA -0.038 4.625 4.660 0.006 0.000 0.292 28 W C 2.439 178.909 176.519 -0.082 0.000 1.213 28 W CA 1.130 58.405 57.345 -0.116 0.000 1.283 28 W CB -0.480 28.988 29.460 0.014 0.000 1.119 28 W HN 0.018 nan 8.180 nan 0.000 0.542 29 E N 0.454 120.749 120.200 0.159 0.000 2.058 29 E HA -0.240 4.113 4.350 0.005 0.000 0.194 29 E C 1.819 178.427 176.600 0.013 0.000 0.997 29 E CA 1.704 58.160 56.400 0.094 0.000 0.801 29 E CB -0.247 29.506 29.700 0.087 0.000 0.746 29 E HN 0.391 nan 8.360 nan 0.000 0.450 30 E N -0.090 120.071 120.200 -0.064 0.000 2.072 30 E HA -0.139 4.214 4.350 0.005 0.000 0.191 30 E C 2.189 178.700 176.600 -0.149 0.000 0.985 30 E CA 1.445 57.780 56.400 -0.108 0.000 0.801 30 E CB -0.029 29.581 29.700 -0.150 0.000 0.750 30 E HN 0.189 nan 8.360 nan 0.000 0.452 31 T N 1.788 116.178 114.554 -0.273 0.000 2.652 31 T HA -0.160 4.193 4.350 0.005 0.000 0.267 31 T C 1.974 176.660 174.700 -0.023 0.000 1.039 31 T CA 1.003 62.967 62.100 -0.226 0.000 1.153 31 T CB -0.240 68.373 68.868 -0.425 0.000 0.863 31 T HN 0.091 nan 8.240 nan 0.000 0.428 32 L N 0.636 121.896 121.223 0.062 0.000 2.056 32 L HA -0.031 4.312 4.340 0.005 0.000 0.207 32 L C 3.116 180.014 176.870 0.048 0.000 1.078 32 L CA 1.111 56.009 54.840 0.097 0.000 0.749 32 L CB -0.791 41.346 42.059 0.131 0.000 0.901 32 L HN 0.249 nan 8.230 nan 0.000 0.433 33 A N 0.217 123.051 122.820 0.024 0.000 1.883 33 A HA -0.241 4.082 4.320 0.005 0.000 0.217 33 A C 2.162 179.749 177.584 0.005 0.000 1.186 33 A CA 1.803 53.847 52.037 0.012 0.000 0.624 33 A CB -0.489 18.511 19.000 -0.000 0.000 0.822 33 A HN 0.447 nan 8.150 nan 0.000 0.444 34 E N -0.347 119.844 120.200 -0.015 0.000 2.085 34 E HA -0.134 4.219 4.350 0.005 0.000 0.194 34 E C 2.268 178.908 176.600 0.067 0.000 0.994 34 E CA 1.437 57.832 56.400 -0.008 0.000 0.801 34 E CB -0.154 29.508 29.700 -0.063 0.000 0.743 34 E HN 0.568 nan 8.360 nan 0.000 0.453 35 S N 0.522 116.233 115.700 0.019 0.000 2.406 35 S HA -0.096 4.377 4.470 0.005 0.000 0.228 35 S C 1.629 176.323 174.600 0.157 0.000 1.020 35 S CA 0.647 58.871 58.200 0.040 0.000 0.965 35 S CB -0.035 63.131 63.200 -0.056 0.000 0.798 35 S HN 0.233 nan 8.310 nan 0.000 0.488 36 E N 1.054 121.314 120.200 0.100 0.000 2.338 36 E HA -0.045 4.308 4.350 0.005 0.000 0.197 36 E C 1.700 178.342 176.600 0.069 0.000 1.007 36 E CA 0.577 57.027 56.400 0.083 0.000 0.849 36 E CB 0.043 29.772 29.700 0.048 0.000 0.774 36 E HN 0.387 nan 8.360 nan 0.000 0.506 37 K N 0.060 120.490 120.400 0.049 0.000 2.362 37 K HA -0.054 4.269 4.320 0.005 0.000 0.200 37 K C -0.082 176.401 176.600 -0.195 0.000 1.046 37 K CA 0.473 56.700 56.287 -0.100 0.000 0.952 37 K CB 0.049 32.426 32.500 -0.204 0.000 0.753 37 K HN 0.032 nan 8.250 nan 0.000 0.466 38 F N 1.975 121.890 119.950 -0.058 0.000 2.394 38 F HA 0.219 4.749 4.527 0.005 0.000 0.340 38 F C -1.818 173.964 175.800 -0.030 0.000 1.105 38 F CA -3.236 54.731 58.000 -0.055 0.000 1.124 38 F CB 0.339 39.292 39.000 -0.078 0.000 1.145 38 F HN -0.120 nan 8.300 nan 0.000 0.505 39 P HA -0.012 nan 4.420 nan 0.000 0.268 39 P C 0.754 178.119 177.300 0.107 0.000 1.205 39 P CA -0.213 62.941 63.100 0.090 0.000 0.771 39 P CB 1.045 32.778 31.700 0.055 0.000 0.858 40 L N 2.501 123.781 121.223 0.095 0.000 2.042 40 L HA -0.146 4.197 4.340 0.005 0.000 0.210 40 L C 0.226 177.162 176.870 0.110 0.000 1.076 40 L CA 1.671 56.580 54.840 0.115 0.000 0.749 40 L CB -1.175 40.942 42.059 0.098 0.000 0.893 40 L HN 0.406 nan 8.230 nan 0.000 0.432 41 D N -0.070 120.378 120.400 0.080 0.000 2.735 41 D HA -0.141 4.502 4.640 0.005 0.000 0.235 41 D C -2.128 174.208 176.300 0.058 0.000 1.175 41 D CA 0.801 54.837 54.000 0.061 0.000 0.683 41 D CB -1.011 39.814 40.800 0.043 0.000 1.008 41 D HN 0.361 nan 8.370 nan 0.000 0.416 42 P HA 0.168 nan 4.420 nan 0.000 0.276 42 P C -0.222 177.031 177.300 -0.078 0.000 1.230 42 P CA -0.285 62.815 63.100 -0.001 0.000 0.776 42 P CB 1.288 33.036 31.700 0.080 0.000 0.888 43 V N 4.562 124.330 119.914 -0.243 0.000 2.483 43 V HA 0.389 4.512 4.120 0.005 0.000 0.297 43 V C -0.475 175.421 176.094 -0.331 0.000 1.027 43 V CA -0.336 61.877 62.300 -0.145 0.000 0.855 43 V CB 1.074 32.868 31.823 -0.049 0.000 0.995 43 V HN 0.334 nan 8.190 nan 0.000 0.424 44 F N 2.828 122.886 119.950 0.180 0.000 2.449 44 F HA 0.681 5.211 4.527 0.005 0.000 0.342 44 F C 0.123 176.121 175.800 0.331 0.000 1.127 44 F CA -0.618 57.528 58.000 0.244 0.000 0.975 44 F CB 1.923 41.045 39.000 0.204 0.000 1.146 44 F HN 0.436 nan 8.300 nan 0.000 0.444 45 E N 3.213 123.714 120.200 0.502 0.000 2.218 45 E HA 0.335 4.688 4.350 0.005 0.000 0.263 45 E C -0.727 176.063 176.600 0.316 0.000 0.879 45 E CA -0.772 55.849 56.400 0.367 0.000 0.762 45 E CB 1.093 30.918 29.700 0.208 0.000 1.166 45 E HN 0.525 nan 8.360 nan 0.000 0.415 46 R N 4.611 125.206 120.500 0.158 0.000 2.489 46 R HA 0.192 4.535 4.340 0.005 0.000 0.287 46 R C -0.227 176.030 176.300 -0.072 0.000 1.053 46 R CA -0.119 55.856 56.100 -0.208 0.000 1.036 46 R CB 0.448 30.556 30.300 -0.320 0.000 0.966 46 R HN 0.532 nan 8.270 nan 0.000 0.432 47 M N 2.701 122.240 119.600 -0.101 0.000 2.318 47 M HA 0.190 4.673 4.480 0.005 0.000 0.347 47 M C -0.271 175.993 176.300 -0.061 0.000 1.175 47 M CA -0.776 54.509 55.300 -0.025 0.000 1.075 47 M CB 1.453 34.050 32.600 -0.005 0.000 1.614 47 M HN 0.477 nan 8.290 nan 0.000 0.456 48 E N 1.519 121.697 120.200 -0.037 0.000 2.257 48 E HA 0.289 4.641 4.350 0.005 0.000 0.278 48 E C -0.932 175.620 176.600 -0.080 0.000 1.049 48 E CA 0.294 56.655 56.400 -0.066 0.000 0.876 48 E CB 0.600 30.267 29.700 -0.054 0.000 1.035 48 E HN 0.600 nan 8.360 nan 0.000 0.419 49 S N 2.519 118.149 115.700 -0.116 0.000 2.588 49 S HA 0.310 4.783 4.470 0.005 0.000 0.275 49 S C -0.252 174.256 174.600 -0.154 0.000 1.130 49 S CA -0.638 57.507 58.200 -0.090 0.000 0.855 49 S CB 0.627 63.789 63.200 -0.063 0.000 1.116 49 S HN 0.688 nan 8.310 nan 0.000 0.472 50 H N 1.431 120.476 119.070 -0.041 0.000 2.548 50 H HA 0.369 4.928 4.556 0.005 0.000 0.268 50 H C 0.109 175.410 175.328 -0.046 0.000 0.975 50 H CA 0.233 56.253 56.048 -0.046 0.000 1.195 50 H CB 0.014 29.738 29.762 -0.063 0.000 1.397 50 H HN 0.265 nan 8.280 nan 0.000 0.572 51 L N 1.294 122.549 121.223 0.053 0.000 2.525 51 L HA -0.059 4.284 4.340 0.005 0.000 0.278 51 L C 1.039 177.913 176.870 0.006 0.000 1.218 51 L CA 0.267 55.120 54.840 0.022 0.000 0.878 51 L CB 0.663 42.728 42.059 0.011 0.000 1.127 51 L HN 0.221 nan 8.230 nan 0.000 0.492 52 K N 0.686 121.091 120.400 0.008 0.000 2.399 52 K HA 0.075 4.398 4.320 0.005 0.000 0.196 52 K C 1.586 178.189 176.600 0.006 0.000 1.103 52 K CA 0.800 57.089 56.287 0.003 0.000 0.986 52 K CB 0.539 33.041 32.500 0.003 0.000 0.952 52 K HN 0.764 nan 8.250 nan 0.000 0.541 53 T N -1.771 112.789 114.554 0.010 0.000 3.060 53 T HA 0.236 4.589 4.350 0.005 0.000 0.249 53 T C 0.640 175.356 174.700 0.026 0.000 1.079 53 T CA -0.183 61.926 62.100 0.015 0.000 1.013 53 T CB 0.253 69.128 68.868 0.011 0.000 0.975 53 T HN -0.226 nan 8.240 nan 0.000 0.518 54 V N 1.074 121.004 119.914 0.026 0.000 2.841 54 V HA 0.416 4.539 4.120 0.005 0.000 0.310 54 V C -0.984 175.124 176.094 0.023 0.000 1.090 54 V CA -1.136 61.188 62.300 0.040 0.000 0.930 54 V CB 2.499 34.352 31.823 0.051 0.000 1.014 54 V HN 0.319 nan 8.190 nan 0.000 0.425 55 E N 2.430 122.655 120.200 0.040 0.000 2.200 55 E HA 0.671 5.024 4.350 0.005 0.000 0.283 55 E C -0.383 176.206 176.600 -0.019 0.000 1.015 55 E CA -0.368 56.023 56.400 -0.015 0.000 0.819 55 E CB 1.837 31.553 29.700 0.027 0.000 1.081 55 E HN 0.812 nan 8.360 nan 0.000 0.397 56 A N 3.765 126.512 122.820 -0.121 0.000 2.304 56 A HA 0.542 4.865 4.320 0.005 0.000 0.323 56 A C -1.471 176.032 177.584 -0.136 0.000 1.195 56 A CA -0.466 51.535 52.037 -0.061 0.000 0.826 56 A CB 0.379 19.312 19.000 -0.112 0.000 1.184 56 A HN 0.562 nan 8.150 nan 0.000 0.496 57 Y N 0.745 121.137 120.300 0.153 0.000 2.376 57 Y HA 0.348 4.901 4.550 0.005 0.000 0.340 57 Y C 0.074 176.205 175.900 0.385 0.000 0.965 57 Y CA -0.747 57.502 58.100 0.250 0.000 1.078 57 Y CB 1.737 40.361 38.460 0.272 0.000 1.193 57 Y HN 0.746 nan 8.280 nan 0.000 0.452 58 D N 2.389 123.089 120.400 0.501 0.000 2.383 58 D HA 0.277 4.920 4.640 0.005 0.000 0.252 58 D C -0.937 175.452 176.300 0.149 0.000 1.166 58 D CA 0.304 54.503 54.000 0.332 0.000 0.879 58 D CB 0.856 41.803 40.800 0.245 0.000 1.164 58 D HN 0.233 nan 8.370 nan 0.000 0.462 59 V N 3.693 123.570 119.914 -0.062 0.000 2.513 59 V HA 0.552 4.675 4.120 0.005 0.000 0.299 59 V C 0.262 176.248 176.094 -0.180 0.000 1.035 59 V CA -0.593 61.594 62.300 -0.188 0.000 0.889 59 V CB 2.023 33.667 31.823 -0.299 0.000 0.988 59 V HN 0.660 nan 8.190 nan 0.000 0.440 60 T N 5.069 119.530 114.554 -0.156 0.000 2.881 60 T HA 0.793 5.146 4.350 0.005 0.000 0.290 60 T C -0.833 173.868 174.700 0.001 0.000 1.000 60 T CA -0.362 61.669 62.100 -0.115 0.000 0.978 60 T CB 1.409 70.205 68.868 -0.121 0.000 0.997 60 T HN 0.633 nan 8.240 nan 0.000 0.443 61 F N -1.044 118.852 119.950 -0.089 0.000 2.662 61 F HA 0.822 5.352 4.527 0.005 0.000 0.312 61 F C -0.749 175.027 175.800 -0.040 0.000 1.113 61 F CA -1.232 56.737 58.000 -0.053 0.000 0.951 61 F CB 1.054 40.055 39.000 0.002 0.000 1.344 61 F HN 0.347 nan 8.300 nan 0.000 0.462 62 S N 1.051 116.791 115.700 0.067 0.000 2.452 62 S HA 0.602 5.075 4.470 0.005 0.000 0.284 62 S C 0.395 175.028 174.600 0.055 0.000 1.171 62 S CA -0.079 58.086 58.200 -0.059 0.000 1.064 62 S CB 0.853 64.044 63.200 -0.015 0.000 0.967 62 S HN 1.076 nan 8.310 nan 0.000 0.484 63 G N 1.454 110.187 108.800 -0.111 0.000 3.434 63 G HA2 0.244 4.207 3.960 0.005 0.000 0.192 63 G HA3 0.244 4.207 3.960 0.005 0.000 0.192 63 G C -0.480 174.424 174.900 0.007 0.000 1.704 63 G CA -0.400 44.730 45.100 0.049 0.000 0.936 63 G HN 0.623 nan 8.290 nan 0.000 0.623 64 Y N 1.917 122.153 120.300 -0.106 0.000 2.632 64 Y HA 0.237 4.790 4.550 0.005 0.000 0.329 64 Y C 1.300 177.008 175.900 -0.320 0.000 1.174 64 Y CA 0.288 58.305 58.100 -0.138 0.000 1.469 64 Y CB 0.140 38.542 38.460 -0.096 0.000 1.242 64 Y HN 0.507 nan 8.280 nan 0.000 0.540 65 R N 4.208 124.194 120.500 -0.858 0.000 3.322 65 R HA -0.241 4.102 4.340 0.005 0.000 0.253 65 R C 1.049 176.383 176.300 -1.611 0.000 0.987 65 R CA 0.811 56.201 56.100 -1.183 0.000 0.666 65 R CB -2.100 27.617 30.300 -0.972 0.000 1.072 65 R HN 1.311 nan 8.270 nan 0.000 0.447 66 G N -0.475 107.556 108.800 -1.281 0.000 2.168 66 G HA2 -0.380 3.583 3.960 0.005 0.000 0.263 66 G HA3 -0.380 3.583 3.960 0.005 0.000 0.263 66 G C 0.129 174.707 174.900 -0.536 0.000 0.977 66 G CA 0.727 45.317 45.100 -0.850 0.000 0.659 66 G HN 0.532 nan 8.290 nan 0.000 0.533 67 Q N 0.157 119.622 119.800 -0.559 0.000 2.327 67 Q HA 0.465 4.808 4.340 0.005 0.000 0.254 67 Q C 0.408 176.157 176.000 -0.418 0.000 0.952 67 Q CA -0.287 55.136 55.803 -0.633 0.000 0.884 67 Q CB 0.626 28.872 28.738 -0.819 0.000 1.224 67 Q HN 0.195 nan 8.270 nan 0.000 0.422 68 R N 2.486 122.783 120.500 -0.339 0.000 2.202 68 R HA 0.351 4.694 4.340 0.005 0.000 0.334 68 R C -0.474 175.676 176.300 -0.251 0.000 1.036 68 R CA -0.346 55.597 56.100 -0.260 0.000 0.878 68 R CB 0.342 30.544 30.300 -0.164 0.000 1.067 68 R HN 0.518 nan 8.270 nan 0.000 0.457 69 I N 3.259 123.521 120.570 -0.513 0.000 2.412 69 I HA 0.303 4.476 4.170 0.005 0.000 0.296 69 I C 0.644 176.472 176.117 -0.483 0.000 0.987 69 I CA -1.044 59.929 61.300 -0.546 0.000 1.180 69 I CB 1.267 38.743 38.000 -0.874 0.000 1.340 69 I HN 0.132 nan 8.210 nan 0.000 0.455 70 K N 3.429 123.646 120.400 -0.304 0.000 2.090 70 K HA 0.788 5.111 4.320 0.005 0.000 0.250 70 K C 0.328 176.760 176.600 -0.279 0.000 1.004 70 K CA -0.391 55.713 56.287 -0.304 0.000 0.919 70 K CB 1.585 33.868 32.500 -0.361 0.000 1.045 70 K HN 0.945 nan 8.250 nan 0.000 0.471 71 G N -0.277 108.262 108.800 -0.436 0.000 2.548 71 G HA2 0.512 4.475 3.960 0.005 0.000 0.301 71 G HA3 0.512 4.475 3.960 0.005 0.000 0.301 71 G C -1.960 172.523 174.900 -0.695 0.000 1.349 71 G CA -0.921 43.848 45.100 -0.552 0.000 0.792 71 G HN 0.459 nan 8.290 nan 0.000 0.481 72 W N -0.782 120.301 121.300 -0.362 0.000 2.761 72 W HA 0.691 5.353 4.660 0.004 0.000 0.340 72 W C -0.706 175.616 176.519 -0.328 0.000 1.072 72 W CA -0.922 56.281 57.345 -0.236 0.000 1.215 72 W CB 2.537 31.921 29.460 -0.126 0.000 1.420 72 W HN 0.430 nan 8.180 nan 0.000 0.519 73 L N 4.137 125.454 121.223 0.157 0.000 2.343 73 L HA 0.522 4.865 4.340 0.005 0.000 0.278 73 L C -1.342 175.607 176.870 0.132 0.000 0.996 73 L CA -0.563 54.293 54.840 0.027 0.000 0.831 73 L CB 0.611 42.605 42.059 -0.109 0.000 1.232 73 L HN 0.213 nan 8.230 nan 0.000 0.413 74 L N 6.668 127.943 121.223 0.086 0.000 2.280 74 L HA 0.527 4.870 4.340 0.005 0.000 0.287 74 L C -0.552 176.365 176.870 0.078 0.000 1.023 74 L CA -0.511 54.396 54.840 0.112 0.000 0.819 74 L CB 1.509 43.655 42.059 0.145 0.000 1.212 74 L HN 0.287 nan 8.230 nan 0.000 0.420 75 V N 5.764 125.736 119.914 0.097 0.000 2.350 75 V HA 0.380 4.503 4.120 0.005 0.000 0.285 75 V C -2.041 174.113 176.094 0.099 0.000 1.014 75 V CA -1.597 60.753 62.300 0.083 0.000 0.831 75 V CB 1.770 33.664 31.823 0.118 0.000 1.000 75 V HN 0.577 nan 8.190 nan 0.000 0.433 76 P HA 0.183 nan 4.420 nan 0.000 0.271 76 P C -0.643 176.694 177.300 0.061 0.000 1.216 76 P CA -0.391 62.752 63.100 0.071 0.000 0.776 76 P CB 0.786 32.528 31.700 0.069 0.000 0.881 77 K N 3.549 123.978 120.400 0.049 0.000 2.171 77 K HA 0.328 4.651 4.320 0.005 0.000 0.274 77 K C -0.056 176.562 176.600 0.031 0.000 1.110 77 K CA -0.040 56.273 56.287 0.043 0.000 0.952 77 K CB -0.290 32.230 32.500 0.033 0.000 1.309 77 K HN 0.453 nan 8.250 nan 0.000 0.414 78 L N 0.526 121.767 121.223 0.030 0.000 2.327 78 L HA 0.170 4.513 4.340 0.005 0.000 0.258 78 L C 1.420 178.298 176.870 0.014 0.000 1.024 78 L CA -0.769 54.081 54.840 0.017 0.000 0.825 78 L CB 2.042 44.107 42.059 0.010 0.000 1.386 78 L HN 0.276 nan 8.230 nan 0.000 0.417 79 E N -1.031 119.173 120.200 0.006 0.000 2.150 79 E HA -0.124 4.229 4.350 0.005 0.000 0.193 79 E C 0.461 177.060 176.600 -0.002 0.000 0.985 79 E CA 0.512 56.914 56.400 0.003 0.000 0.814 79 E CB -0.075 29.625 29.700 -0.000 0.000 0.752 79 E HN 0.591 nan 8.360 nan 0.000 0.466 80 E N 0.459 120.654 120.200 -0.008 0.000 2.529 80 E HA -0.081 4.271 4.350 0.005 0.000 0.259 80 E C 0.852 177.444 176.600 -0.012 0.000 0.966 80 E CA 0.247 56.637 56.400 -0.017 0.000 0.937 80 E CB 0.684 30.366 29.700 -0.030 0.000 0.923 80 E HN 0.163 nan 8.360 nan 0.000 0.468 81 E N 3.279 123.468 120.200 -0.018 0.000 2.170 81 E HA -0.014 4.339 4.350 0.005 0.000 0.191 81 E C -0.148 176.439 176.600 -0.022 0.000 0.981 81 E CA 0.865 57.255 56.400 -0.017 0.000 0.830 81 E CB 0.263 29.949 29.700 -0.024 0.000 0.775 81 E HN 0.316 nan 8.360 nan 0.000 0.470 82 K N 0.165 120.545 120.400 -0.034 0.000 2.345 82 K HA 0.544 4.867 4.320 0.005 0.000 0.255 82 K C -0.617 175.948 176.600 -0.058 0.000 0.934 82 K CA -0.313 55.949 56.287 -0.042 0.000 0.801 82 K CB 2.077 34.544 32.500 -0.056 0.000 1.137 82 K HN 0.078 nan 8.250 nan 0.000 0.424 83 L N 3.835 125.026 121.223 -0.054 0.000 2.341 83 L HA 0.542 4.885 4.340 0.005 0.000 0.267 83 L C -2.125 174.670 176.870 -0.124 0.000 1.009 83 L CA -2.186 52.600 54.840 -0.090 0.000 0.819 83 L CB 2.298 44.328 42.059 -0.048 0.000 1.323 83 L HN 0.367 nan 8.230 nan 0.000 0.425 84 P HA 0.083 nan 4.420 nan 0.000 0.274 84 P C -1.213 176.085 177.300 -0.004 0.000 1.256 84 P CA -0.461 62.517 63.100 -0.203 0.000 0.795 84 P CB 1.486 32.947 31.700 -0.399 0.000 1.038 85 C N 1.491 120.849 119.300 0.096 0.000 2.535 85 C HA 0.501 4.964 4.460 0.005 0.000 0.319 85 C C -0.753 174.268 174.990 0.052 0.000 1.171 85 C CA -0.367 58.711 59.018 0.100 0.000 1.394 85 C CB 0.696 28.443 27.740 0.011 0.000 1.990 85 C HN 0.333 nan 8.230 nan 0.000 0.466 86 V N 6.606 126.491 119.914 -0.047 0.000 2.370 86 V HA 0.377 4.500 4.120 0.005 0.000 0.283 86 V C 0.008 175.992 176.094 -0.183 0.000 1.023 86 V CA -0.357 61.772 62.300 -0.285 0.000 0.857 86 V CB 1.545 32.892 31.823 -0.795 0.000 0.985 86 V HN 0.722 nan 8.190 nan 0.000 0.443 87 V N 5.226 125.001 119.914 -0.230 0.000 2.368 87 V HA 0.310 4.433 4.120 0.005 0.000 0.266 87 V C 0.071 175.863 176.094 -0.503 0.000 1.045 87 V CA -0.370 61.742 62.300 -0.314 0.000 0.899 87 V CB 1.159 32.739 31.823 -0.405 0.000 1.006 87 V HN 0.953 nan 8.190 nan 0.000 0.470 88 Q N 4.822 124.367 119.800 -0.426 0.000 2.325 88 Q HA 0.471 4.814 4.340 0.005 0.000 0.262 88 Q C -1.486 174.245 176.000 -0.448 0.000 0.968 88 Q CA -0.264 55.328 55.803 -0.353 0.000 0.877 88 Q CB 1.033 29.683 28.738 -0.146 0.000 1.253 88 Q HN 0.630 nan 8.270 nan 0.000 0.448 89 Y N 2.972 123.294 120.300 0.037 0.000 2.419 89 Y HA 0.537 5.090 4.550 0.004 0.000 0.328 89 Y C 0.043 176.029 175.900 0.144 0.000 1.162 89 Y CA -0.959 57.186 58.100 0.074 0.000 1.174 89 Y CB 1.059 39.574 38.460 0.090 0.000 1.228 89 Y HN 0.484 nan 8.280 nan 0.000 0.473 90 I N 1.265 122.041 120.570 0.343 0.000 2.562 90 I HA 0.493 4.665 4.170 0.005 0.000 0.301 90 I C 0.784 177.160 176.117 0.431 0.000 1.003 90 I CA -1.005 60.526 61.300 0.385 0.000 1.127 90 I CB 1.627 39.793 38.000 0.277 0.000 1.304 90 I HN 0.773 nan 8.210 nan 0.000 0.446 91 G N 2.871 112.012 108.800 0.568 0.000 2.636 91 G HA2 0.038 4.001 3.960 0.005 0.000 0.246 91 G HA3 0.038 4.001 3.960 0.005 0.000 0.246 91 G C -0.770 174.474 174.900 0.574 0.000 1.216 91 G CA -0.111 45.316 45.100 0.544 0.000 0.854 91 G HN 0.527 nan 8.290 nan 0.000 0.572 92 Y N 0.930 121.429 120.300 0.332 0.000 2.810 92 Y HA -0.059 4.494 4.550 0.005 0.000 0.332 92 Y C 1.379 177.484 175.900 0.343 0.000 1.243 92 Y CA 1.307 59.555 58.100 0.247 0.000 1.537 92 Y CB 0.316 38.817 38.460 0.070 0.000 1.265 92 Y HN 0.711 nan 8.280 nan 0.000 0.572 93 N N 1.736 120.301 118.700 -0.225 0.000 2.878 93 N HA -0.167 4.576 4.740 0.005 0.000 0.247 93 N C -0.239 175.132 175.510 -0.233 0.000 1.021 93 N CA 1.126 54.092 53.050 -0.141 0.000 0.873 93 N CB -1.250 37.316 38.487 0.131 0.000 1.128 93 N HN 0.854 nan 8.380 nan 0.000 0.571 94 G N -1.830 106.796 108.800 -0.289 0.000 2.552 94 G HA2 0.802 4.765 3.960 0.005 0.000 0.324 94 G HA3 0.802 4.765 3.960 0.005 0.000 0.324 94 G C 0.296 174.964 174.900 -0.387 0.000 1.217 94 G CA 0.120 44.766 45.100 -0.757 0.000 0.989 94 G HN 0.378 nan 8.290 nan 0.000 0.490 95 G N -1.523 107.059 108.800 -0.362 0.000 2.749 95 G HA2 0.459 4.422 3.960 0.005 0.000 0.300 95 G HA3 0.459 4.422 3.960 0.005 0.000 0.300 95 G C 0.689 175.568 174.900 -0.035 0.000 1.352 95 G CA -0.152 44.841 45.100 -0.178 0.000 0.789 95 G HN 0.748 nan 8.290 nan 0.000 0.509 96 R N -0.526 119.947 120.500 -0.045 0.000 2.285 96 R HA 0.292 4.634 4.340 0.005 0.000 0.213 96 R C 1.482 178.081 176.300 0.499 0.000 1.068 96 R CA 1.148 57.300 56.100 0.087 0.000 1.004 96 R CB -0.633 29.474 30.300 -0.322 0.000 0.873 96 R HN 1.639 nan 8.270 nan 0.000 0.467 97 G N 0.924 109.844 108.800 0.200 0.000 2.596 97 G HA2 -0.350 3.613 3.960 0.005 0.000 0.295 97 G HA3 -0.350 3.613 3.960 0.005 0.000 0.295 97 G C -0.293 174.670 174.900 0.105 0.000 1.240 97 G CA 0.528 45.669 45.100 0.068 0.000 0.985 97 G HN 0.266 nan 8.290 nan 0.000 0.555 98 F N 1.416 121.447 119.950 0.134 0.000 2.483 98 F HA 0.557 5.087 4.527 0.005 0.000 0.329 98 F C -0.927 174.609 175.800 -0.441 0.000 1.064 98 F CA -1.564 56.335 58.000 -0.168 0.000 0.986 98 F CB 1.554 40.275 39.000 -0.464 0.000 1.218 98 F HN 0.140 nan 8.300 nan 0.000 0.484 99 P HA -0.219 nan 4.420 nan 0.000 0.216 99 P C 1.347 178.579 177.300 -0.113 0.000 1.150 99 P CA 1.856 64.583 63.100 -0.622 0.000 0.843 99 P CB -0.349 30.928 31.700 -0.706 0.000 0.787 100 H N -1.744 117.296 119.070 -0.051 0.000 2.567 100 H HA 0.030 4.589 4.556 0.005 0.000 0.276 100 H C 0.490 175.788 175.328 -0.051 0.000 1.016 100 H CA 0.579 56.607 56.048 -0.034 0.000 1.186 100 H CB -0.631 29.086 29.762 -0.075 0.000 1.351 100 H HN 0.127 nan 8.280 nan 0.000 0.605 101 D N 0.309 120.522 120.400 -0.313 0.000 2.355 101 D HA -0.049 4.594 4.640 0.005 0.000 0.218 101 D C -0.104 175.743 176.300 -0.755 0.000 1.004 101 D CA 0.430 54.115 54.000 -0.525 0.000 0.880 101 D CB -0.111 40.274 40.800 -0.692 0.000 0.911 101 D HN 0.610 nan 8.370 nan 0.000 0.528 102 W N 0.556 121.916 121.300 0.098 0.000 1.433 102 W HA 0.335 4.997 4.660 0.004 0.000 0.307 102 W C 1.027 177.643 176.519 0.162 0.000 0.846 102 W CA -0.359 57.080 57.345 0.157 0.000 2.535 102 W CB -0.307 29.257 29.460 0.173 0.000 1.570 102 W HN -0.207 nan 8.180 nan 0.000 0.544 103 L N 0.155 121.519 121.223 0.235 0.000 2.492 103 L HA -0.024 4.319 4.340 0.005 0.000 0.223 103 L C 2.253 179.210 176.870 0.145 0.000 1.132 103 L CA 0.639 55.583 54.840 0.174 0.000 0.850 103 L CB -0.403 41.716 42.059 0.101 0.000 0.966 103 L HN 0.173 nan 8.230 nan 0.000 0.454 104 F N 0.500 120.465 119.950 0.025 0.000 2.031 104 F HA -0.226 4.303 4.527 0.004 0.000 0.295 104 F C 2.037 177.737 175.800 -0.168 0.000 1.133 104 F CA 1.718 59.627 58.000 -0.151 0.000 1.188 104 F CB -0.432 38.378 39.000 -0.316 0.000 0.974 104 F HN -0.042 nan 8.300 nan 0.000 0.473 105 W N 0.708 122.101 121.300 0.155 0.000 2.358 105 W HA -0.117 4.545 4.660 0.003 0.000 0.303 105 W C -0.405 176.157 176.519 0.072 0.000 1.208 105 W CA 1.169 58.542 57.345 0.047 0.000 1.274 105 W CB -2.115 27.433 29.460 0.148 0.000 1.138 105 W HN 0.089 nan 8.180 nan 0.000 0.515 106 P HA -0.157 nan 4.420 nan 0.000 0.216 106 P C 1.482 178.836 177.300 0.089 0.000 1.150 106 P CA 2.185 65.401 63.100 0.193 0.000 0.837 106 P CB -0.192 31.605 31.700 0.162 0.000 0.786 107 S N -1.128 114.565 115.700 -0.011 0.000 2.423 107 S HA -0.042 4.431 4.470 0.005 0.000 0.231 107 S C 1.555 176.092 174.600 -0.104 0.000 1.014 107 S CA 1.022 59.175 58.200 -0.078 0.000 0.965 107 S CB -0.652 62.468 63.200 -0.132 0.000 0.785 107 S HN 0.103 nan 8.310 nan 0.000 0.495 108 M N 0.292 119.814 119.600 -0.130 0.000 2.563 108 M HA 0.225 4.708 4.480 0.005 0.000 0.231 108 M C 1.486 177.914 176.300 0.213 0.000 1.136 108 M CA 0.347 55.642 55.300 -0.009 0.000 1.026 108 M CB -1.031 31.507 32.600 -0.104 0.000 1.597 108 M HN 0.433 nan 8.290 nan 0.000 0.495 109 G N 0.529 109.424 108.800 0.159 0.000 2.132 109 G HA2 -0.271 3.692 3.960 0.005 0.000 0.234 109 G HA3 -0.271 3.692 3.960 0.005 0.000 0.234 109 G C -0.508 174.422 174.900 0.051 0.000 0.989 109 G CA -0.264 44.885 45.100 0.082 0.000 0.676 109 G HN 0.453 nan 8.290 nan 0.000 0.522 110 Y N -0.188 120.203 120.300 0.151 0.000 2.360 110 Y HA 0.634 5.187 4.550 0.005 0.000 0.337 110 Y C 1.292 177.265 175.900 0.122 0.000 1.039 110 Y CA -1.243 56.949 58.100 0.153 0.000 1.109 110 Y CB 0.999 39.606 38.460 0.246 0.000 1.201 110 Y HN 0.158 nan 8.280 nan 0.000 0.458 111 I N 2.891 123.571 120.570 0.182 0.000 2.710 111 I HA -0.073 4.100 4.170 0.005 0.000 0.286 111 I C -0.059 176.148 176.117 0.150 0.000 1.181 111 I CA 0.428 61.792 61.300 0.107 0.000 1.430 111 I CB 0.238 38.238 38.000 0.001 0.000 1.367 111 I HN 0.544 nan 8.210 nan 0.000 0.577 112 C N 7.847 127.228 119.300 0.135 0.000 2.340 112 C HA 0.439 4.902 4.460 0.005 0.000 0.323 112 C C -0.398 174.649 174.990 0.095 0.000 1.260 112 C CA -0.688 58.418 59.018 0.146 0.000 1.464 112 C CB 0.135 28.030 27.740 0.257 0.000 2.156 112 C HN 0.613 nan 8.230 nan 0.000 0.476 113 F N 6.653 126.554 119.950 -0.082 0.000 2.361 113 F HA 0.601 5.131 4.527 0.005 0.000 0.364 113 F C -0.265 175.414 175.800 -0.202 0.000 1.120 113 F CA -0.473 57.463 58.000 -0.107 0.000 1.102 113 F CB 1.099 40.020 39.000 -0.131 0.000 1.183 113 F HN 0.380 nan 8.300 nan 0.000 0.476 114 V N 8.131 127.873 119.914 -0.286 0.000 2.333 114 V HA 0.237 4.360 4.120 0.005 0.000 0.274 114 V C 0.264 176.174 176.094 -0.307 0.000 1.028 114 V CA -0.638 61.414 62.300 -0.413 0.000 0.851 114 V CB 1.202 32.562 31.823 -0.771 0.000 1.000 114 V HN 0.805 nan 8.190 nan 0.000 0.456 115 M N 4.087 123.651 119.600 -0.060 0.000 2.120 115 M HA 0.321 4.804 4.480 0.005 0.000 0.354 115 M C -0.086 176.223 176.300 0.016 0.000 1.287 115 M CA -0.424 54.969 55.300 0.155 0.000 1.103 115 M CB 0.670 33.524 32.600 0.424 0.000 1.623 115 M HN 0.659 nan 8.290 nan 0.000 0.471 116 D N 3.269 123.632 120.400 -0.061 0.000 2.443 116 D HA 0.090 4.733 4.640 0.005 0.000 0.239 116 D C -0.737 175.543 176.300 -0.033 0.000 1.136 116 D CA 0.574 54.509 54.000 -0.110 0.000 0.879 116 D CB 0.966 41.642 40.800 -0.207 0.000 1.195 116 D HN 0.535 nan 8.370 nan 0.000 0.443 117 T N 3.789 118.308 114.554 -0.058 0.000 2.753 117 T HA 0.251 4.604 4.350 0.005 0.000 0.297 117 T C -0.088 174.543 174.700 -0.116 0.000 0.981 117 T CA -0.782 61.287 62.100 -0.052 0.000 0.956 117 T CB 0.351 69.192 68.868 -0.045 0.000 0.936 117 T HN 0.322 nan 8.240 nan 0.000 0.463 118 R N 2.198 122.642 120.500 -0.094 0.000 2.485 118 R HA 0.302 4.645 4.340 0.005 0.000 0.304 118 R C 1.221 177.478 176.300 -0.072 0.000 0.934 118 R CA 0.610 56.658 56.100 -0.087 0.000 1.102 118 R CB -0.688 29.574 30.300 -0.064 0.000 0.906 118 R HN 0.859 nan 8.270 nan 0.000 0.407 119 G N 1.462 110.196 108.800 -0.110 0.000 2.179 119 G HA2 -0.324 3.639 3.960 0.005 0.000 0.260 119 G HA3 -0.324 3.639 3.960 0.005 0.000 0.260 119 G C 0.334 175.172 174.900 -0.104 0.000 0.977 119 G CA 0.653 45.721 45.100 -0.054 0.000 0.641 119 G HN 0.696 nan 8.290 nan 0.000 0.533 120 Q N -0.976 118.626 119.800 -0.331 0.000 3.050 120 Q HA 0.479 4.822 4.340 0.005 0.000 0.256 120 Q C 1.750 177.614 176.000 -0.226 0.000 1.161 120 Q CA -0.163 55.371 55.803 -0.447 0.000 0.329 120 Q CB -0.301 27.996 28.738 -0.735 0.000 5.721 120 Q HN 1.334 nan 8.270 nan 0.000 0.326 121 G N 0.665 109.309 108.800 -0.261 0.000 2.341 121 G HA2 -0.258 3.705 3.960 0.005 0.000 0.292 121 G HA3 -0.258 3.705 3.960 0.005 0.000 0.292 121 G C 0.191 174.986 174.900 -0.175 0.000 1.021 121 G CA 0.775 45.734 45.100 -0.234 0.000 0.905 121 G HN 0.295 nan 8.290 nan 0.000 0.508 122 S N -1.953 113.665 115.700 -0.137 0.000 2.817 122 S HA 0.385 4.858 4.470 0.005 0.000 0.262 122 S C 1.899 176.482 174.600 -0.028 0.000 1.051 122 S CA 0.727 58.886 58.200 -0.070 0.000 1.185 122 S CB 0.821 64.002 63.200 -0.032 0.000 1.152 122 S HN 0.946 nan 8.310 nan 0.000 0.653 123 G N 1.329 110.108 108.800 -0.034 0.000 2.641 123 G HA2 0.085 4.048 3.960 0.005 0.000 0.211 123 G HA3 0.085 4.048 3.960 0.005 0.000 0.211 123 G C 1.038 176.045 174.900 0.178 0.000 1.190 123 G CA 0.524 45.681 45.100 0.096 0.000 0.842 123 G HN 0.599 nan 8.290 nan 0.000 0.585 124 W N -1.631 119.691 121.300 0.036 0.000 2.661 124 W HA 0.631 5.295 4.660 0.006 0.000 0.288 124 W C -1.010 175.536 176.519 0.045 0.000 1.014 124 W CA -0.236 57.134 57.345 0.041 0.000 1.396 124 W CB 0.414 29.901 29.460 0.045 0.000 0.963 124 W HN 0.050 nan 8.180 nan 0.000 0.584 125 L N 2.962 123.855 121.223 -0.550 0.000 2.513 125 L HA 0.367 4.710 4.340 0.005 0.000 0.261 125 L C -0.157 176.496 176.870 -0.362 0.000 0.945 125 L CA -1.133 53.444 54.840 -0.438 0.000 0.848 125 L CB 1.989 43.623 42.059 -0.708 0.000 1.334 125 L HN 0.071 nan 8.230 nan 0.000 0.407 126 K N 2.157 122.429 120.400 -0.213 0.000 2.295 126 K HA 0.721 5.044 4.320 0.005 0.000 0.270 126 K C 0.008 176.486 176.600 -0.203 0.000 1.011 126 K CA -0.158 56.013 56.287 -0.193 0.000 0.953 126 K CB 0.787 33.183 32.500 -0.173 0.000 0.956 126 K HN 0.663 nan 8.250 nan 0.000 0.477 127 G N 0.548 109.235 108.800 -0.188 0.000 2.630 127 G HA2 0.316 4.279 3.960 0.005 0.000 0.296 127 G HA3 0.316 4.279 3.960 0.005 0.000 0.296 127 G C -0.882 173.913 174.900 -0.175 0.000 1.285 127 G CA -0.727 44.261 45.100 -0.187 0.000 0.958 127 G HN 0.715 nan 8.290 nan 0.000 0.479 128 D N -0.409 119.876 120.400 -0.193 0.000 2.520 128 D HA 0.127 4.770 4.640 0.005 0.000 0.223 128 D C 0.080 176.274 176.300 -0.177 0.000 1.186 128 D CA 0.381 54.271 54.000 -0.183 0.000 0.821 128 D CB 1.230 41.899 40.800 -0.218 0.000 1.072 128 D HN 0.252 nan 8.370 nan 0.000 0.518 129 T N 3.437 117.884 114.554 -0.179 0.000 2.770 129 T HA 0.385 4.738 4.350 0.005 0.000 0.283 129 T C -2.481 172.106 174.700 -0.187 0.000 0.988 129 T CA -1.314 60.686 62.100 -0.166 0.000 0.957 129 T CB 2.667 71.443 68.868 -0.154 0.000 0.930 129 T HN -0.083 nan 8.240 nan 0.000 0.443 130 P HA 0.341 nan 4.420 nan 0.000 0.276 130 P C -0.561 176.473 177.300 -0.444 0.000 1.252 130 P CA -0.490 62.378 63.100 -0.387 0.000 0.802 130 P CB 0.814 32.178 31.700 -0.560 0.000 1.035 131 D N -0.288 119.910 120.400 -0.337 0.000 2.312 131 D HA 0.268 4.911 4.640 0.005 0.000 0.248 131 D C -1.128 174.937 176.300 -0.391 0.000 1.086 131 D CA -0.062 53.814 54.000 -0.207 0.000 0.948 131 D CB 0.239 41.041 40.800 0.004 0.000 1.162 131 D HN 0.204 nan 8.370 nan 0.000 0.446 132 Y N 1.252 121.534 120.300 -0.030 0.000 2.445 132 Y HA 0.320 4.873 4.550 0.005 0.000 0.332 132 Y C -1.972 173.921 175.900 -0.012 0.000 1.037 132 Y CA -2.155 55.933 58.100 -0.021 0.000 1.296 132 Y CB 1.192 39.639 38.460 -0.022 0.000 1.099 132 Y HN 0.139 nan 8.280 nan 0.000 0.496 133 P HA 0.043 nan 4.420 nan 0.000 0.272 133 P C -0.161 177.184 177.300 0.074 0.000 1.230 133 P CA -0.241 62.893 63.100 0.056 0.000 0.788 133 P CB 1.226 32.939 31.700 0.021 0.000 0.949 134 E N 1.591 121.826 120.200 0.059 0.000 1.896 134 E HA 0.158 4.511 4.350 0.005 0.000 0.276 134 E C 1.457 178.085 176.600 0.046 0.000 1.171 134 E CA 0.608 57.049 56.400 0.068 0.000 1.118 134 E CB -1.033 28.708 29.700 0.069 0.000 1.077 134 E HN 0.743 nan 8.360 nan 0.000 0.452 135 G N 4.836 113.662 108.800 0.044 0.000 2.620 135 G HA2 -0.296 3.667 3.960 0.005 0.000 0.315 135 G HA3 -0.296 3.667 3.960 0.005 0.000 0.315 135 G C -1.832 173.081 174.900 0.022 0.000 1.179 135 G CA -0.167 44.952 45.100 0.032 0.000 0.971 135 G HN 0.504 nan 8.290 nan 0.000 0.544 136 P HA 0.508 nan 4.420 nan 0.000 0.276 136 P C -0.357 176.949 177.300 0.009 0.000 1.230 136 P CA -0.205 62.902 63.100 0.013 0.000 0.776 136 P CB 1.360 33.069 31.700 0.015 0.000 0.888 137 V N 3.704 123.619 119.914 0.002 0.000 2.284 137 V HA 0.077 4.200 4.120 0.005 0.000 0.260 137 V C 0.513 176.608 176.094 0.003 0.000 1.084 137 V CA -0.450 61.846 62.300 -0.007 0.000 0.894 137 V CB -0.159 31.649 31.823 -0.025 0.000 1.119 137 V HN 0.497 nan 8.190 nan 0.000 0.484 138 D N 5.794 126.202 120.400 0.014 0.000 2.390 138 D HA 0.130 4.773 4.640 0.005 0.000 0.236 138 D C -2.056 174.280 176.300 0.060 0.000 1.189 138 D CA -0.822 53.199 54.000 0.035 0.000 0.887 138 D CB 0.348 41.171 40.800 0.039 0.000 1.198 138 D HN 0.304 nan 8.370 nan 0.000 0.444 139 P HA -0.019 nan 4.420 nan 0.000 0.261 139 P C -0.664 176.784 177.300 0.246 0.000 1.165 139 P CA 0.543 63.732 63.100 0.149 0.000 0.759 139 P CB 0.162 31.975 31.700 0.188 0.000 0.772 140 Q N 1.479 121.422 119.800 0.239 0.000 2.511 140 Q HA 0.463 4.806 4.340 0.005 0.000 0.289 140 Q C -1.505 174.680 176.000 0.307 0.000 1.021 140 Q CA -1.116 54.880 55.803 0.321 0.000 0.785 140 Q CB 0.877 29.678 28.738 0.104 0.000 1.472 140 Q HN 0.271 nan 8.270 nan 0.000 0.411 141 Y N 1.496 121.967 120.300 0.286 0.000 2.309 141 Y HA 0.354 4.907 4.550 0.005 0.000 0.327 141 Y C -2.191 173.750 175.900 0.068 0.000 1.172 141 Y CA -1.777 56.436 58.100 0.189 0.000 1.280 141 Y CB 1.050 39.660 38.460 0.250 0.000 1.234 141 Y HN 0.522 nan 8.280 nan 0.000 0.512 142 P HA 0.138 nan 4.420 nan 0.000 0.259 142 P C -0.115 177.119 177.300 -0.110 0.000 1.163 142 P CA 1.818 64.717 63.100 -0.334 0.000 0.760 142 P CB 0.010 31.451 31.700 -0.431 0.000 0.762 143 G N 2.055 110.692 108.800 -0.272 0.000 2.318 143 G HA2 -0.109 3.854 3.960 0.005 0.000 0.367 143 G HA3 -0.109 3.854 3.960 0.005 0.000 0.367 143 G C -0.251 174.254 174.900 -0.658 0.000 1.260 143 G CA -0.695 44.213 45.100 -0.320 0.000 1.055 143 G HN 0.276 nan 8.290 nan 0.000 0.484 144 F N 0.093 120.049 119.950 0.010 0.000 2.717 144 F HA 0.316 4.846 4.527 0.005 0.000 0.297 144 F C 2.788 178.520 175.800 -0.114 0.000 1.113 144 F CA 0.287 58.082 58.000 -0.340 0.000 1.319 144 F CB 0.083 38.662 39.000 -0.703 0.000 1.097 144 F HN 0.184 nan 8.300 nan 0.000 0.595 145 M N 0.077 119.881 119.600 0.339 0.000 2.279 145 M HA -0.071 4.412 4.480 0.005 0.000 0.264 145 M C 1.926 178.373 176.300 0.245 0.000 1.062 145 M CA 1.735 57.269 55.300 0.390 0.000 1.099 145 M CB -1.730 31.085 32.600 0.358 0.000 1.394 145 M HN 0.246 nan 8.290 nan 0.000 0.426 146 T N -3.313 111.284 114.554 0.071 0.000 3.085 146 T HA 0.180 4.533 4.350 0.005 0.000 0.264 146 T C 0.801 175.436 174.700 -0.108 0.000 1.019 146 T CA -0.434 61.586 62.100 -0.133 0.000 0.910 146 T CB 0.106 68.779 68.868 -0.324 0.000 1.059 146 T HN 0.244 nan 8.240 nan 0.000 0.542 147 R N 1.528 121.979 120.500 -0.081 0.000 2.413 147 R HA 0.386 4.729 4.340 0.005 0.000 0.333 147 R C 1.215 177.493 176.300 -0.036 0.000 1.074 147 R CA 1.092 57.121 56.100 -0.118 0.000 0.982 147 R CB -0.869 29.282 30.300 -0.248 0.000 0.981 147 R HN 0.537 nan 8.270 nan 0.000 0.452 148 G N 4.379 113.176 108.800 -0.005 0.000 2.147 148 G HA2 -0.287 3.676 3.960 0.005 0.000 0.244 148 G HA3 -0.287 3.676 3.960 0.005 0.000 0.244 148 G C 0.504 175.459 174.900 0.091 0.000 1.005 148 G CA 0.221 45.344 45.100 0.040 0.000 0.713 148 G HN 0.727 nan 8.290 nan 0.000 0.515 149 I N -0.115 120.451 120.570 -0.006 0.000 2.756 149 I HA 0.045 4.218 4.170 0.005 0.000 0.262 149 I C 2.269 178.234 176.117 -0.252 0.000 1.225 149 I CA 0.820 61.976 61.300 -0.240 0.000 1.472 149 I CB 0.021 37.718 38.000 -0.505 0.000 1.094 149 I HN 0.371 nan 8.210 nan 0.000 0.454 150 L N -0.061 121.083 121.223 -0.132 0.000 2.610 150 L HA 0.052 4.395 4.340 0.005 0.000 0.232 150 L C -0.115 176.722 176.870 -0.056 0.000 1.149 150 L CA 0.317 55.112 54.840 -0.075 0.000 0.872 150 L CB -0.359 41.689 42.059 -0.019 0.000 0.992 150 L HN 0.239 nan 8.230 nan 0.000 0.447 151 D N -1.285 119.077 120.400 -0.063 0.000 2.931 151 D HA 0.152 4.795 4.640 0.005 0.000 0.215 151 D C -2.163 174.104 176.300 -0.055 0.000 1.297 151 D CA -1.481 52.487 54.000 -0.054 0.000 0.892 151 D CB 2.111 42.900 40.800 -0.018 0.000 1.642 151 D HN -0.340 nan 8.370 nan 0.000 0.560 152 P HA -0.121 nan 4.420 nan 0.000 0.218 152 P C 1.254 178.636 177.300 0.137 0.000 1.148 152 P CA 0.737 63.766 63.100 -0.120 0.000 0.822 152 P CB 0.574 31.673 31.700 -1.001 0.000 0.784 153 R N 0.088 120.652 120.500 0.107 0.000 2.105 153 R HA -0.081 4.262 4.340 0.005 0.000 0.239 153 R C 2.190 178.564 176.300 0.122 0.000 1.135 153 R CA 2.187 58.398 56.100 0.185 0.000 0.967 153 R CB -1.466 28.898 30.300 0.106 0.000 0.861 153 R HN 0.340 nan 8.270 nan 0.000 0.442 154 T N -3.767 110.833 114.554 0.077 0.000 3.069 154 T HA 0.080 4.433 4.350 0.005 0.000 0.252 154 T C 0.212 174.926 174.700 0.024 0.000 1.053 154 T CA -0.387 61.737 62.100 0.039 0.000 0.964 154 T CB -0.181 68.704 68.868 0.030 0.000 1.005 154 T HN 0.035 nan 8.240 nan 0.000 0.532 155 Y N 2.157 122.375 120.300 -0.136 0.000 2.425 155 Y HA 0.256 4.809 4.550 0.005 0.000 0.331 155 Y C 1.290 177.012 175.900 -0.296 0.000 1.157 155 Y CA -2.207 55.735 58.100 -0.263 0.000 1.372 155 Y CB 0.380 38.542 38.460 -0.496 0.000 1.253 155 Y HN 0.186 nan 8.280 nan 0.000 0.536 156 Y N 4.853 124.620 120.300 -0.889 0.000 2.102 156 Y HA -0.377 4.175 4.550 0.005 0.000 0.280 156 Y C 1.299 176.664 175.900 -0.892 0.000 1.178 156 Y CA 2.295 59.892 58.100 -0.839 0.000 1.146 156 Y CB -0.634 37.321 38.460 -0.843 0.000 0.968 156 Y HN 0.756 nan 8.280 nan 0.000 0.504 157 Y N 0.112 119.722 120.300 -1.151 0.000 2.571 157 Y HA -0.081 4.473 4.550 0.006 0.000 0.294 157 Y C 2.658 178.171 175.900 -0.645 0.000 1.141 157 Y CA 1.216 58.700 58.100 -1.026 0.000 1.308 157 Y CB -0.525 37.349 38.460 -0.978 0.000 1.002 157 Y HN 0.117 nan 8.280 nan 0.000 0.551 158 R N 0.691 121.093 120.500 -0.163 0.000 2.091 158 R HA -0.183 4.160 4.340 0.005 0.000 0.238 158 R C 2.080 178.350 176.300 -0.050 0.000 1.136 158 R CA 1.660 57.936 56.100 0.293 0.000 0.959 158 R CB -0.018 30.416 30.300 0.225 0.000 0.856 158 R HN 0.303 nan 8.270 nan 0.000 0.437 159 R N -0.432 119.757 120.500 -0.517 0.000 2.073 159 R HA -0.034 4.309 4.340 0.005 0.000 0.229 159 R C 2.349 178.484 176.300 -0.275 0.000 1.120 159 R CA 1.316 57.031 56.100 -0.642 0.000 0.967 159 R CB -0.301 29.518 30.300 -0.801 0.000 0.862 159 R HN 0.085 nan 8.270 nan 0.000 0.436 160 V N 1.032 120.688 119.914 -0.431 0.000 2.295 160 V HA -0.243 3.879 4.120 0.005 0.000 0.246 160 V C 2.151 178.330 176.094 0.142 0.000 1.049 160 V CA 1.725 63.891 62.300 -0.223 0.000 1.024 160 V CB -0.551 31.049 31.823 -0.371 0.000 0.648 160 V HN 0.132 nan 8.190 nan 0.000 0.447 161 F N 0.986 120.982 119.950 0.077 0.000 2.171 161 F HA -0.126 4.405 4.527 0.006 0.000 0.300 161 F C 2.631 178.468 175.800 0.062 0.000 1.090 161 F CA 1.548 59.569 58.000 0.035 0.000 1.293 161 F CB -1.906 37.144 39.000 0.083 0.000 1.013 161 F HN 0.168 nan 8.300 nan 0.000 0.486 162 T N -0.323 114.465 114.554 0.391 0.000 2.708 162 T HA -0.166 4.187 4.350 0.005 0.000 0.266 162 T C 1.510 176.359 174.700 0.249 0.000 1.037 162 T CA 1.574 63.873 62.100 0.331 0.000 1.146 162 T CB -0.385 68.747 68.868 0.441 0.000 0.865 162 T HN 0.090 nan 8.240 nan 0.000 0.435 163 D N 1.614 122.154 120.400 0.234 0.000 2.133 163 D HA -0.115 4.528 4.640 0.005 0.000 0.192 163 D C 2.327 178.826 176.300 0.332 0.000 1.001 163 D CA 1.531 55.703 54.000 0.287 0.000 0.844 163 D CB -0.545 40.377 40.800 0.204 0.000 0.944 163 D HN 0.438 nan 8.370 nan 0.000 0.447 164 A N 0.377 123.317 122.820 0.201 0.000 1.930 164 A HA -0.097 4.226 4.320 0.005 0.000 0.217 164 A C 2.537 180.158 177.584 0.062 0.000 1.175 164 A CA 1.058 53.163 52.037 0.114 0.000 0.627 164 A CB -0.580 18.224 19.000 -0.326 0.000 0.815 164 A HN 0.159 nan 8.150 nan 0.000 0.443 165 V N 0.222 120.149 119.914 0.022 0.000 2.427 165 V HA -0.200 3.923 4.120 0.005 0.000 0.248 165 V C 2.646 178.729 176.094 -0.018 0.000 1.051 165 V CA 1.845 64.138 62.300 -0.010 0.000 1.048 165 V CB -0.748 31.078 31.823 0.005 0.000 0.666 165 V HN 0.456 nan 8.190 nan 0.000 0.456 166 R N 0.250 120.775 120.500 0.042 0.000 2.115 166 R HA 0.018 4.361 4.340 0.005 0.000 0.230 166 R C 2.368 178.465 176.300 -0.340 0.000 1.111 166 R CA 1.315 57.415 56.100 0.000 0.000 0.976 166 R CB -0.910 29.525 30.300 0.225 0.000 0.870 166 R HN 0.530 nan 8.270 nan 0.000 0.445 167 A N 0.844 123.390 122.820 -0.456 0.000 1.940 167 A HA -0.113 4.210 4.320 0.005 0.000 0.219 167 A C 2.406 179.426 177.584 -0.940 0.000 1.176 167 A CA 1.490 52.907 52.037 -1.034 0.000 0.631 167 A CB -0.469 18.259 19.000 -0.454 0.000 0.814 167 A HN 0.097 nan 8.150 nan 0.000 0.446 168 V N 0.410 120.042 119.914 -0.470 0.000 2.407 168 V HA -0.211 3.912 4.120 0.005 0.000 0.248 168 V C 2.474 178.384 176.094 -0.307 0.000 1.055 168 V CA 1.987 64.072 62.300 -0.358 0.000 1.049 168 V CB -0.770 30.954 31.823 -0.166 0.000 0.662 168 V HN 0.534 nan 8.190 nan 0.000 0.455 169 E N 0.794 120.844 120.200 -0.250 0.000 2.077 169 E HA -0.194 4.159 4.350 0.005 0.000 0.193 169 E C 2.396 178.898 176.600 -0.164 0.000 0.989 169 E CA 1.575 57.880 56.400 -0.158 0.000 0.800 169 E CB -0.556 29.090 29.700 -0.090 0.000 0.746 169 E HN 0.583 nan 8.360 nan 0.000 0.452 170 A N 1.755 124.387 122.820 -0.314 0.000 1.902 170 A HA -0.066 4.257 4.320 0.005 0.000 0.217 170 A C 2.477 180.086 177.584 0.043 0.000 1.181 170 A CA 2.096 54.032 52.037 -0.168 0.000 0.623 170 A CB -0.656 18.106 19.000 -0.396 0.000 0.818 170 A HN 0.272 nan 8.150 nan 0.000 0.443 171 A N 0.003 122.616 122.820 -0.344 0.000 1.883 171 A HA 0.093 4.416 4.320 0.005 0.000 0.217 171 A C 2.500 180.089 177.584 0.008 0.000 1.186 171 A CA 2.297 54.266 52.037 -0.115 0.000 0.624 171 A CB -1.114 17.643 19.000 -0.404 0.000 0.822 171 A HN 1.171 nan 8.150 nan 0.000 0.444 172 A N 0.118 122.902 122.820 -0.061 0.000 2.019 172 A HA -0.069 4.254 4.320 0.005 0.000 0.219 172 A C 2.400 179.995 177.584 0.019 0.000 1.164 172 A CA 2.180 54.201 52.037 -0.027 0.000 0.644 172 A CB -0.840 18.128 19.000 -0.053 0.000 0.805 172 A HN 1.078 nan 8.150 nan 0.000 0.449 173 S N -1.615 114.129 115.700 0.073 0.000 2.489 173 S HA 0.065 4.538 4.470 0.005 0.000 0.228 173 S C 0.475 175.123 174.600 0.079 0.000 0.995 173 S CA -0.216 58.045 58.200 0.102 0.000 0.934 173 S CB -0.545 62.760 63.200 0.176 0.000 0.771 173 S HN 0.339 nan 8.310 nan 0.000 0.522 174 F N 4.043 123.921 119.950 -0.120 0.000 2.504 174 F HA 0.359 4.889 4.527 0.005 0.000 0.369 174 F C -1.721 173.945 175.800 -0.224 0.000 1.082 174 F CA -2.278 55.503 58.000 -0.364 0.000 1.216 174 F CB 1.091 39.708 39.000 -0.639 0.000 1.108 174 F HN 0.002 nan 8.300 nan 0.000 0.554 175 P HA -0.161 nan 4.420 nan 0.000 0.223 175 P C 0.488 177.647 177.300 -0.236 0.000 1.151 175 P CA 1.407 64.273 63.100 -0.389 0.000 0.787 175 P CB 0.071 31.511 31.700 -0.434 0.000 0.788 176 Q N -0.853 118.835 119.800 -0.187 0.000 2.403 176 Q HA 0.099 4.442 4.340 0.005 0.000 0.203 176 Q C 0.085 176.133 176.000 0.080 0.000 0.932 176 Q CA 0.020 55.840 55.803 0.028 0.000 0.945 176 Q CB 0.169 29.006 28.738 0.164 0.000 1.045 176 Q HN 0.097 nan 8.270 nan 0.000 0.511 177 V N 2.424 122.397 119.914 0.097 0.000 2.455 177 V HA 0.002 4.125 4.120 0.005 0.000 0.273 177 V C 0.025 176.103 176.094 -0.027 0.000 1.045 177 V CA -0.399 61.925 62.300 0.039 0.000 0.976 177 V CB 1.048 32.902 31.823 0.052 0.000 0.993 177 V HN 0.111 nan 8.190 nan 0.000 0.475 178 D N 4.296 124.658 120.400 -0.063 0.000 2.344 178 D HA 0.094 4.737 4.640 0.005 0.000 0.253 178 D C 1.101 177.334 176.300 -0.113 0.000 1.255 178 D CA 0.200 54.140 54.000 -0.100 0.000 0.894 178 D CB 1.132 41.845 40.800 -0.144 0.000 1.067 178 D HN 0.585 nan 8.370 nan 0.000 0.492 179 Q N 2.190 121.938 119.800 -0.087 0.000 2.437 179 Q HA -0.091 4.252 4.340 0.005 0.000 0.210 179 Q C 0.703 176.648 176.000 -0.092 0.000 0.972 179 Q CA 0.669 56.426 55.803 -0.077 0.000 0.903 179 Q CB 0.455 29.160 28.738 -0.054 0.000 0.967 179 Q HN 0.512 nan 8.270 nan 0.000 0.486 180 E N 0.383 120.507 120.200 -0.127 0.000 2.481 180 E HA 0.001 4.354 4.350 0.005 0.000 0.195 180 E C 0.362 176.781 176.600 -0.301 0.000 1.047 180 E CA 0.450 56.762 56.400 -0.147 0.000 0.867 180 E CB 0.328 29.952 29.700 -0.127 0.000 0.858 180 E HN 0.223 nan 8.360 nan 0.000 0.513 181 R N 0.502 120.764 120.500 -0.396 0.000 2.795 181 R HA 0.382 4.725 4.340 0.005 0.000 0.320 181 R C -0.296 175.845 176.300 -0.264 0.000 1.223 181 R CA -0.142 55.514 56.100 -0.741 0.000 1.305 181 R CB 0.552 30.274 30.300 -0.964 0.000 1.318 181 R HN -0.038 nan 8.270 nan 0.000 0.636 182 I N 1.522 122.036 120.570 -0.093 0.000 2.315 182 I HA 0.239 4.412 4.170 0.005 0.000 0.291 182 I C -0.025 176.134 176.117 0.070 0.000 1.006 182 I CA -0.821 60.470 61.300 -0.016 0.000 1.265 182 I CB 1.676 39.648 38.000 -0.046 0.000 1.387 182 I HN -0.145 nan 8.210 nan 0.000 0.475 183 V N 7.260 127.202 119.914 0.047 0.000 2.513 183 V HA 0.451 4.574 4.120 0.005 0.000 0.299 183 V C 0.059 176.104 176.094 -0.082 0.000 1.035 183 V CA -0.719 61.593 62.300 0.020 0.000 0.889 183 V CB 1.819 33.615 31.823 -0.045 0.000 0.988 183 V HN 0.534 nan 8.190 nan 0.000 0.440 184 I N 1.908 122.453 120.570 -0.042 0.000 2.359 184 I HA 0.963 5.136 4.170 0.005 0.000 0.294 184 I C -0.043 176.048 176.117 -0.043 0.000 0.987 184 I CA -0.456 60.827 61.300 -0.029 0.000 1.225 184 I CB 1.599 39.653 38.000 0.091 0.000 1.366 184 I HN 0.625 nan 8.210 nan 0.000 0.466 185 A N 4.153 126.939 122.820 -0.057 0.000 2.486 185 A HA 0.992 5.315 4.320 0.005 0.000 0.300 185 A C -0.377 177.261 177.584 0.090 0.000 1.048 185 A CA -0.281 51.735 52.037 -0.034 0.000 0.696 185 A CB 1.696 20.624 19.000 -0.120 0.000 1.278 185 A HN 1.237 nan 8.150 nan 0.000 0.405 186 G N -0.394 108.466 108.800 0.101 0.000 2.579 186 G HA2 0.687 4.650 3.960 0.005 0.000 0.292 186 G HA3 0.687 4.650 3.960 0.005 0.000 0.292 186 G C -0.421 174.538 174.900 0.099 0.000 1.484 186 G CA 0.282 45.480 45.100 0.164 0.000 0.813 186 G HN 1.454 nan 8.290 nan 0.000 0.515 190 G N 0.630 109.629 108.800 0.332 0.000 2.442 190 G HA2 -0.196 3.767 3.960 0.005 0.000 0.219 190 G HA3 -0.196 3.767 3.960 0.005 0.000 0.219 190 G C 1.101 176.124 174.900 0.205 0.000 1.141 190 G CA 1.159 46.441 45.100 0.304 0.000 0.763 190 G HN 0.467 nan 8.290 nan 0.000 0.554 191 G N 0.494 109.388 108.800 0.156 0.000 2.403 191 G HA2 0.147 4.110 3.960 0.005 0.000 0.216 191 G HA3 0.147 4.110 3.960 0.005 0.000 0.216 191 G C 1.713 176.626 174.900 0.022 0.000 1.154 191 G CA 1.220 46.352 45.100 0.054 0.000 0.784 191 G HN 0.549 nan 8.290 nan 0.000 0.538 192 G N 1.039 109.896 108.800 0.096 0.000 2.408 192 G HA2 -0.101 3.862 3.960 0.005 0.000 0.217 192 G HA3 -0.101 3.862 3.960 0.005 0.000 0.217 192 G C 1.742 176.571 174.900 -0.119 0.000 1.150 192 G CA 0.697 45.829 45.100 0.054 0.000 0.776 192 G HN 0.425 nan 8.290 nan 0.000 0.542 193 I N 1.468 122.001 120.570 -0.062 0.000 2.142 193 I HA -0.159 4.014 4.170 0.005 0.000 0.240 193 I C 3.295 179.075 176.117 -0.561 0.000 1.078 193 I CA 1.083 62.191 61.300 -0.321 0.000 1.343 193 I CB -0.240 37.640 38.000 -0.200 0.000 1.046 193 I HN 0.220 nan 8.210 nan 0.000 0.405 194 A N 0.524 123.161 122.820 -0.306 0.000 1.940 194 A HA -0.219 4.104 4.320 0.005 0.000 0.219 194 A C 2.248 179.697 177.584 -0.225 0.000 1.176 194 A CA 1.566 53.504 52.037 -0.166 0.000 0.631 194 A CB -0.794 18.238 19.000 0.054 0.000 0.814 194 A HN 0.375 nan 8.150 nan 0.000 0.446 195 L N -0.337 120.749 121.223 -0.229 0.000 2.046 195 L HA -0.055 4.288 4.340 0.005 0.000 0.208 195 L C 2.742 179.398 176.870 -0.355 0.000 1.077 195 L CA 2.011 56.762 54.840 -0.148 0.000 0.747 195 L CB -0.951 41.101 42.059 -0.012 0.000 0.896 195 L HN 0.368 nan 8.230 nan 0.000 0.432 196 A N -1.122 121.197 122.820 -0.835 0.000 1.865 196 A HA -0.189 4.134 4.320 0.005 0.000 0.217 196 A C 2.253 179.243 177.584 -0.991 0.000 1.191 196 A CA 2.221 53.269 52.037 -1.648 0.000 0.623 196 A CB -1.176 16.353 19.000 -2.452 0.000 0.826 196 A HN 0.281 nan 8.150 nan 0.000 0.444 197 V N 1.139 120.650 119.914 -0.672 0.000 2.490 197 V HA -0.248 3.875 4.120 0.005 0.000 0.250 197 V C 2.938 178.908 176.094 -0.207 0.000 1.061 197 V CA 2.298 64.372 62.300 -0.376 0.000 1.064 197 V CB -1.051 30.615 31.823 -0.261 0.000 0.670 197 V HN 0.842 nan 8.190 nan 0.000 0.461 198 S N 0.902 116.508 115.700 -0.155 0.000 2.419 198 S HA -0.088 4.385 4.470 0.005 0.000 0.233 198 S C 1.923 176.512 174.600 -0.018 0.000 1.016 198 S CA 1.310 59.502 58.200 -0.014 0.000 0.974 198 S CB -0.270 63.004 63.200 0.122 0.000 0.786 198 S HN 0.580 nan 8.310 nan 0.000 0.492 199 A N 0.892 123.670 122.820 -0.069 0.000 1.997 199 A HA 0.490 4.813 4.320 0.005 0.000 0.212 199 A C 2.120 179.695 177.584 -0.015 0.000 1.178 199 A CA 0.448 52.487 52.037 0.003 0.000 0.698 199 A CB -0.324 18.776 19.000 0.166 0.000 0.842 199 A HN 0.514 nan 8.150 nan 0.000 0.458 200 L N -1.042 120.111 121.223 -0.116 0.000 2.408 200 L HA 0.148 4.491 4.340 0.005 0.000 0.215 200 L C 1.295 178.137 176.870 -0.046 0.000 1.081 200 L CA 0.201 54.988 54.840 -0.087 0.000 0.840 200 L CB 0.171 42.104 42.059 -0.211 0.000 1.002 200 L HN 0.304 nan 8.230 nan 0.000 0.468 201 S N -0.296 115.367 115.700 -0.062 0.000 2.586 201 S HA 0.192 4.665 4.470 0.005 0.000 0.274 201 S C 0.921 175.514 174.600 -0.011 0.000 1.281 201 S CA -0.548 57.631 58.200 -0.035 0.000 1.035 201 S CB 0.866 64.039 63.200 -0.044 0.000 0.962 201 S HN 0.045 nan 8.310 nan 0.000 0.512 202 K N 2.639 123.036 120.400 -0.005 0.000 2.354 202 K HA 0.220 4.543 4.320 0.005 0.000 0.194 202 K C 1.059 177.659 176.600 0.001 0.000 1.038 202 K CA 0.221 56.510 56.287 0.004 0.000 1.052 202 K CB 0.150 32.654 32.500 0.007 0.000 0.861 202 K HN 0.498 nan 8.250 nan 0.000 0.535 203 K N 0.749 121.143 120.400 -0.011 0.000 2.334 203 K HA 0.181 4.504 4.320 0.005 0.000 0.195 203 K C 0.777 177.373 176.600 -0.007 0.000 1.045 203 K CA 0.055 56.331 56.287 -0.017 0.000 1.004 203 K CB 0.440 32.916 32.500 -0.040 0.000 0.837 203 K HN -0.021 nan 8.250 nan 0.000 0.510 204 A N 2.132 124.953 122.820 0.002 0.000 2.477 204 A HA 0.087 4.410 4.320 0.005 0.000 0.246 204 A C 0.861 178.484 177.584 0.066 0.000 1.078 204 A CA 0.215 52.267 52.037 0.026 0.000 0.770 204 A CB 0.406 19.422 19.000 0.027 0.000 1.011 204 A HN -0.001 nan 8.150 nan 0.000 0.494 205 K N 0.451 120.916 120.400 0.109 0.000 2.370 205 K HA 0.401 4.724 4.320 0.005 0.000 0.194 205 K C 0.333 177.066 176.600 0.221 0.000 1.070 205 K CA 1.162 57.555 56.287 0.177 0.000 0.998 205 K CB 0.652 33.285 32.500 0.222 0.000 0.911 205 K HN 0.863 nan 8.250 nan 0.000 0.533 206 A N 0.937 123.877 122.820 0.201 0.000 2.606 206 A HA 0.625 4.948 4.320 0.005 0.000 0.293 206 A C -1.944 175.707 177.584 0.111 0.000 1.082 206 A CA -0.728 51.412 52.037 0.172 0.000 0.685 206 A CB 1.341 20.425 19.000 0.139 0.000 1.284 206 A HN 0.070 nan 8.150 nan 0.000 0.408 207 L N 1.280 122.551 121.223 0.081 0.000 2.333 207 L HA 0.751 5.094 4.340 0.005 0.000 0.280 207 L C -1.487 175.293 176.870 -0.149 0.000 1.004 207 L CA -0.341 54.476 54.840 -0.039 0.000 0.820 207 L CB 1.266 43.286 42.059 -0.064 0.000 1.247 207 L HN 0.589 nan 8.230 nan 0.000 0.416 208 L N 5.573 126.697 121.223 -0.165 0.000 2.298 208 L HA 0.478 4.821 4.340 0.005 0.000 0.284 208 L C -0.833 175.883 176.870 -0.256 0.000 1.013 208 L CA -0.449 54.264 54.840 -0.212 0.000 0.824 208 L CB 1.546 43.548 42.059 -0.095 0.000 1.221 208 L HN 0.686 nan 8.230 nan 0.000 0.418 209 C N 3.130 122.168 119.300 -0.437 0.000 2.437 209 C HA 0.415 4.878 4.460 0.005 0.000 0.307 209 C C -0.562 174.220 174.990 -0.346 0.000 1.093 209 C CA -0.660 58.053 59.018 -0.508 0.000 1.463 209 C CB 0.057 27.134 27.740 -1.104 0.000 1.926 209 C HN 0.668 nan 8.230 nan 0.000 0.420 210 D N 3.201 123.513 120.400 -0.146 0.000 2.177 210 D HA 0.304 4.947 4.640 0.005 0.000 0.247 210 D C 0.808 177.101 176.300 -0.012 0.000 1.063 210 D CA 0.294 54.253 54.000 -0.068 0.000 0.867 210 D CB 1.938 42.703 40.800 -0.058 0.000 1.168 210 D HN 0.994 nan 8.370 nan 0.000 0.445 211 V N 0.215 120.144 119.914 0.024 0.000 5.404 211 V HA -0.166 3.957 4.120 0.005 0.000 0.249 211 V C -2.339 173.859 176.094 0.173 0.000 0.682 211 V CA -0.711 61.640 62.300 0.086 0.000 0.608 211 V CB -2.069 29.753 31.823 -0.002 0.000 0.311 211 V HN 0.485 nan 8.190 nan 0.000 0.680 212 P HA 0.291 nan 4.420 nan 0.000 0.267 212 P C -0.336 177.152 177.300 0.314 0.000 1.205 212 P CA 0.133 63.360 63.100 0.211 0.000 0.765 212 P CB 0.948 32.751 31.700 0.172 0.000 0.828 213 F N 4.966 125.000 119.950 0.140 0.000 2.411 213 F HA 0.390 4.920 4.527 0.004 0.000 0.324 213 F C 0.887 176.744 175.800 0.094 0.000 1.086 213 F CA -0.676 57.388 58.000 0.106 0.000 1.028 213 F CB 0.583 39.596 39.000 0.021 0.000 1.284 213 F HN 0.255 nan 8.300 nan 0.000 0.501 214 L N 1.730 122.539 121.223 -0.689 0.000 3.783 214 L HA -0.252 4.090 4.340 0.005 0.000 0.409 214 L C -1.201 175.362 176.870 -0.512 0.000 1.223 214 L CA -0.284 54.217 54.840 -0.566 0.000 0.888 214 L CB -2.529 39.455 42.059 -0.125 0.000 2.018 214 L HN 0.578 nan 8.230 nan 0.000 0.780 215 C N -0.350 118.678 119.300 -0.454 0.000 2.482 215 C HA 0.601 5.064 4.460 0.005 0.000 0.317 215 C C 1.013 175.885 174.990 -0.197 0.000 1.197 215 C CA -0.456 58.445 59.018 -0.195 0.000 1.432 215 C CB 1.088 28.870 27.740 0.071 0.000 2.062 215 C HN 0.557 nan 8.230 nan 0.000 0.471 216 H N 1.739 120.692 119.070 -0.195 0.000 2.672 216 H HA -0.170 4.389 4.556 0.005 0.000 0.325 216 H C 0.256 175.538 175.328 -0.077 0.000 1.158 216 H CA 0.211 56.226 56.048 -0.055 0.000 1.134 216 H CB -1.346 28.437 29.762 0.035 0.000 1.553 216 H HN 0.721 nan 8.280 nan 0.000 0.419 217 F N 0.727 120.761 119.950 0.141 0.000 2.126 217 F HA -0.193 4.338 4.527 0.007 0.000 0.299 217 F C 2.698 178.529 175.800 0.052 0.000 1.096 217 F CA 1.974 60.031 58.000 0.094 0.000 1.255 217 F CB -0.320 38.855 39.000 0.292 0.000 0.997 217 F HN 0.312 nan 8.300 nan 0.000 0.479 218 R N 0.591 121.207 120.500 0.192 0.000 2.075 218 R HA -0.147 4.196 4.340 0.005 0.000 0.232 218 R C 2.275 178.442 176.300 -0.222 0.000 1.126 218 R CA 1.429 57.444 56.100 -0.143 0.000 0.963 218 R CB -0.323 29.768 30.300 -0.347 0.000 0.858 218 R HN 0.100 nan 8.270 nan 0.000 0.435 219 R N 0.148 120.386 120.500 -0.436 0.000 2.075 219 R HA 0.097 4.440 4.340 0.005 0.000 0.232 219 R C 1.962 178.077 176.300 -0.308 0.000 1.126 219 R CA 1.759 57.587 56.100 -0.454 0.000 0.963 219 R CB -0.807 28.958 30.300 -0.892 0.000 0.858 219 R HN 0.268 nan 8.270 nan 0.000 0.435 220 A N 0.045 122.634 122.820 -0.384 0.000 1.908 220 A HA -0.130 4.193 4.320 0.005 0.000 0.218 220 A C 2.347 179.765 177.584 -0.276 0.000 1.181 220 A CA 1.882 53.619 52.037 -0.500 0.000 0.627 220 A CB -0.883 17.316 19.000 -1.334 0.000 0.818 220 A HN 0.218 nan 8.150 nan 0.000 0.445 221 V N 0.554 120.387 119.914 -0.135 0.000 2.626 221 V HA -0.251 3.872 4.120 0.005 0.000 0.252 221 V C 2.710 178.811 176.094 0.012 0.000 1.067 221 V CA 2.221 64.539 62.300 0.030 0.000 1.081 221 V CB -0.544 31.397 31.823 0.196 0.000 0.686 221 V HN 0.901 nan 8.190 nan 0.000 0.468 222 Q N -1.088 118.691 119.800 -0.035 0.000 2.354 222 Q HA -0.017 4.326 4.340 0.005 0.000 0.203 222 Q C 2.133 178.107 176.000 -0.042 0.000 0.933 222 Q CA 1.063 56.844 55.803 -0.037 0.000 0.901 222 Q CB 0.137 28.837 28.738 -0.063 0.000 1.007 222 Q HN 0.565 nan 8.270 nan 0.000 0.495 223 L N 1.082 122.275 121.223 -0.051 0.000 2.145 223 L HA 0.153 4.496 4.340 0.005 0.000 0.201 223 L C 0.906 177.802 176.870 0.044 0.000 1.075 223 L CA 0.584 55.408 54.840 -0.026 0.000 0.773 223 L CB 0.906 42.953 42.059 -0.020 0.000 0.936 223 L HN 0.241 nan 8.230 nan 0.000 0.451 224 V N -3.049 116.892 119.914 0.045 0.000 2.864 224 V HA 0.391 4.514 4.120 0.005 0.000 0.314 224 V C -0.324 175.800 176.094 0.049 0.000 1.073 224 V CA -0.610 61.729 62.300 0.066 0.000 0.956 224 V CB 1.724 33.580 31.823 0.054 0.000 1.023 224 V HN 0.320 nan 8.190 nan 0.000 0.435 225 D N 0.515 120.939 120.400 0.040 0.000 2.440 225 D HA 0.111 4.754 4.640 0.005 0.000 0.216 225 D C 0.721 177.042 176.300 0.035 0.000 1.150 225 D CA 0.513 54.531 54.000 0.029 0.000 0.832 225 D CB -0.070 40.746 40.800 0.027 0.000 0.992 225 D HN 0.853 nan 8.370 nan 0.000 0.502 226 T N -2.363 112.215 114.554 0.040 0.000 2.882 226 T HA 0.191 4.544 4.350 0.005 0.000 0.287 226 T C 0.382 175.110 174.700 0.046 0.000 1.014 226 T CA -0.551 61.583 62.100 0.056 0.000 1.049 226 T CB 1.182 70.047 68.868 -0.004 0.000 1.001 226 T HN 0.079 nan 8.240 nan 0.000 0.525 227 H N 1.901 120.972 119.070 0.002 0.000 2.551 227 H HA 0.197 4.756 4.556 0.005 0.000 0.358 227 H C -1.455 173.768 175.328 -0.175 0.000 1.151 227 H CA -1.586 54.450 56.048 -0.019 0.000 1.374 227 H CB 1.378 31.155 29.762 0.026 0.000 1.473 227 H HN 0.549 nan 8.280 nan 0.000 0.574 228 P HA -0.013 nan 4.420 nan 0.000 0.251 228 P C 0.752 178.048 177.300 -0.007 0.000 1.223 228 P CA 0.494 63.485 63.100 -0.182 0.000 0.796 228 P CB 0.108 31.379 31.700 -0.716 0.000 1.068 229 Y N 1.185 121.584 120.300 0.164 0.000 2.256 229 Y HA -0.119 4.434 4.550 0.005 0.000 0.288 229 Y C 2.582 178.486 175.900 0.006 0.000 1.155 229 Y CA 1.096 59.301 58.100 0.175 0.000 1.203 229 Y CB -1.535 37.036 38.460 0.185 0.000 0.980 229 Y HN -0.031 nan 8.280 nan 0.000 0.530 230 A N -0.052 122.753 122.820 -0.024 0.000 2.125 230 A HA -0.192 4.131 4.320 0.005 0.000 0.219 230 A C 2.047 179.440 177.584 -0.319 0.000 1.156 230 A CA 1.426 53.333 52.037 -0.217 0.000 0.671 230 A CB -0.571 18.199 19.000 -0.383 0.000 0.794 230 A HN 0.549 nan 8.150 nan 0.000 0.459 231 E N -0.176 119.882 120.200 -0.236 0.000 2.085 231 E HA -0.192 4.161 4.350 0.005 0.000 0.194 231 E C 1.736 178.300 176.600 -0.060 0.000 0.994 231 E CA 1.389 57.741 56.400 -0.081 0.000 0.801 231 E CB -0.302 29.530 29.700 0.219 0.000 0.743 231 E HN 0.746 nan 8.360 nan 0.000 0.453 232 I N 0.914 121.498 120.570 0.022 0.000 2.202 232 I HA -0.245 3.928 4.170 0.005 0.000 0.242 232 I C 2.412 178.550 176.117 0.035 0.000 1.091 232 I CA 1.221 62.531 61.300 0.017 0.000 1.368 232 I CB -0.439 37.587 38.000 0.045 0.000 1.058 232 I HN 0.104 nan 8.210 nan 0.000 0.410 233 T N 0.804 115.366 114.554 0.015 0.000 2.684 233 T HA -0.151 4.202 4.350 0.005 0.000 0.267 233 T C 1.686 176.359 174.700 -0.044 0.000 1.036 233 T CA 1.563 63.671 62.100 0.013 0.000 1.148 233 T CB -0.386 68.482 68.868 -0.000 0.000 0.863 233 T HN 0.284 nan 8.240 nan 0.000 0.436 234 N N 0.729 119.310 118.700 -0.198 0.000 2.188 234 N HA 0.007 4.750 4.740 0.005 0.000 0.184 234 N C 1.484 176.911 175.510 -0.138 0.000 1.018 234 N CA 0.652 53.508 53.050 -0.323 0.000 0.858 234 N CB -0.628 37.321 38.487 -0.897 0.000 0.989 234 N HN 0.383 nan 8.380 nan 0.000 0.426 235 F N 1.590 121.437 119.950 -0.173 0.000 2.102 235 F HA -0.054 4.476 4.527 0.005 0.000 0.298 235 F C 1.961 177.821 175.800 0.099 0.000 1.105 235 F CA 1.121 59.161 58.000 0.067 0.000 1.239 235 F CB -0.181 38.855 39.000 0.059 0.000 0.991 235 F HN -0.068 nan 8.300 nan 0.000 0.474 236 L N 0.029 121.395 121.223 0.238 0.000 2.141 236 L HA -0.192 4.151 4.340 0.005 0.000 0.209 236 L C 2.322 179.217 176.870 0.042 0.000 1.094 236 L CA 1.201 56.127 54.840 0.144 0.000 0.763 236 L CB -0.649 41.497 42.059 0.144 0.000 0.908 236 L HN 0.049 nan 8.230 nan 0.000 0.437 237 K N -0.647 119.758 120.400 0.008 0.000 2.147 237 K HA -0.123 4.200 4.320 0.005 0.000 0.205 237 K C 1.951 178.512 176.600 -0.065 0.000 1.049 237 K CA 1.692 57.966 56.287 -0.021 0.000 0.936 237 K CB -0.115 32.367 32.500 -0.030 0.000 0.722 237 K HN 0.334 nan 8.250 nan 0.000 0.446 238 T N -0.558 113.919 114.554 -0.129 0.000 2.925 238 T HA 0.004 4.357 4.350 0.005 0.000 0.245 238 T C 0.636 175.138 174.700 -0.330 0.000 1.025 238 T CA 0.500 62.449 62.100 -0.252 0.000 1.149 238 T CB 0.003 68.659 68.868 -0.354 0.000 0.866 238 T HN 0.184 nan 8.240 nan 0.000 0.437 239 H N 2.435 121.326 119.070 -0.297 0.000 2.855 239 H HA 0.305 4.864 4.556 0.005 0.000 0.238 239 H C 0.991 176.246 175.328 -0.122 0.000 1.847 239 H CA -0.056 55.823 56.048 -0.281 0.000 1.368 239 H CB 0.112 29.535 29.762 -0.565 0.000 1.758 239 H HN 0.256 nan 8.280 nan 0.000 0.546 240 R N 0.540 121.037 120.500 -0.004 0.000 2.237 240 R HA -0.081 4.262 4.340 0.005 0.000 0.219 240 R C 1.035 177.360 176.300 0.041 0.000 1.080 240 R CA 1.068 57.179 56.100 0.019 0.000 0.995 240 R CB 0.224 30.522 30.300 -0.004 0.000 0.875 240 R HN 0.498 nan 8.270 nan 0.000 0.462 241 D N -0.008 120.419 120.400 0.045 0.000 2.340 241 D HA -0.066 4.577 4.640 0.005 0.000 0.220 241 D C 0.785 177.126 176.300 0.068 0.000 1.039 241 D CA 0.440 54.471 54.000 0.051 0.000 0.866 241 D CB 0.213 41.038 40.800 0.042 0.000 0.913 241 D HN -0.032 nan 8.370 nan 0.000 0.523 242 K N 0.554 121.007 120.400 0.089 0.000 2.414 242 K HA 0.094 4.417 4.320 0.005 0.000 0.204 242 K C 1.422 178.085 176.600 0.106 0.000 1.026 242 K CA -0.153 56.194 56.287 0.099 0.000 1.108 242 K CB 0.916 33.492 32.500 0.126 0.000 0.855 242 K HN 0.310 nan 8.250 nan 0.000 0.517 243 E N 2.020 122.292 120.200 0.120 0.000 2.058 243 E HA -0.250 4.103 4.350 0.005 0.000 0.194 243 E C 1.711 178.441 176.600 0.216 0.000 0.997 243 E CA 1.475 57.979 56.400 0.174 0.000 0.801 243 E CB 0.211 30.031 29.700 0.200 0.000 0.746 243 E HN 0.387 nan 8.360 nan 0.000 0.450 244 E N 0.214 120.508 120.200 0.156 0.000 2.051 244 E HA -0.198 4.154 4.350 0.005 0.000 0.192 244 E C 2.204 178.884 176.600 0.133 0.000 0.991 244 E CA 1.307 57.792 56.400 0.141 0.000 0.799 244 E CB -0.139 29.608 29.700 0.078 0.000 0.748 244 E HN 0.349 nan 8.360 nan 0.000 0.449 245 I N 0.408 121.030 120.570 0.086 0.000 2.226 245 I HA -0.263 3.910 4.170 0.005 0.000 0.245 245 I C 2.422 178.539 176.117 -0.001 0.000 1.100 245 I CA 0.678 62.009 61.300 0.053 0.000 1.374 245 I CB -0.154 37.867 38.000 0.034 0.000 1.057 245 I HN 0.073 nan 8.210 nan 0.000 0.413 246 V N 0.394 120.270 119.914 -0.064 0.000 2.295 246 V HA -0.291 3.832 4.120 0.005 0.000 0.246 246 V C 2.173 178.081 176.094 -0.310 0.000 1.049 246 V CA 2.081 64.218 62.300 -0.272 0.000 1.024 246 V CB -0.577 31.014 31.823 -0.387 0.000 0.648 246 V HN 0.258 nan 8.190 nan 0.000 0.447 247 F N -0.254 119.708 119.950 0.020 0.000 2.456 247 F HA 0.024 4.554 4.527 0.005 0.000 0.298 247 F C 2.445 178.363 175.800 0.196 0.000 1.104 247 F CA 1.159 59.208 58.000 0.081 0.000 1.435 247 F CB -0.472 38.593 39.000 0.108 0.000 1.078 247 F HN -0.026 nan 8.300 nan 0.000 0.546 248 R N 0.106 120.807 120.500 0.335 0.000 2.070 248 R HA -0.145 4.198 4.340 0.005 0.000 0.233 248 R C 2.033 178.462 176.300 0.215 0.000 1.137 248 R CA 2.081 58.373 56.100 0.320 0.000 0.945 248 R CB -0.638 29.815 30.300 0.254 0.000 0.845 248 R HN 0.154 nan 8.270 nan 0.000 0.430 249 T N 1.781 116.400 114.554 0.109 0.000 2.684 249 T HA -0.139 4.214 4.350 0.005 0.000 0.267 249 T C 1.820 176.605 174.700 0.141 0.000 1.036 249 T CA 1.538 63.675 62.100 0.063 0.000 1.148 249 T CB -0.183 68.561 68.868 -0.207 0.000 0.863 249 T HN 0.195 nan 8.240 nan 0.000 0.436 250 L N 1.633 122.812 121.223 -0.073 0.000 2.191 250 L HA -0.111 4.232 4.340 0.005 0.000 0.212 250 L C 2.869 179.877 176.870 0.230 0.000 1.103 250 L CA 1.265 56.031 54.840 -0.123 0.000 0.769 250 L CB -0.768 40.963 42.059 -0.546 0.000 0.908 250 L HN 0.396 nan 8.230 nan 0.000 0.438 251 S N -0.671 115.115 115.700 0.142 0.000 2.400 251 S HA -0.248 4.225 4.470 0.005 0.000 0.232 251 S C 1.809 176.380 174.600 -0.048 0.000 1.025 251 S CA 1.131 59.295 58.200 -0.059 0.000 0.993 251 S CB -0.756 62.099 63.200 -0.575 0.000 0.808 251 S HN 0.473 nan 8.310 nan 0.000 0.478 252 Y N 0.242 120.492 120.300 -0.084 0.000 2.561 252 Y HA 0.258 4.811 4.550 0.005 0.000 0.291 252 Y C 0.994 176.718 175.900 -0.293 0.000 1.141 252 Y CA 0.360 58.240 58.100 -0.366 0.000 1.303 252 Y CB -0.180 37.610 38.460 -1.116 0.000 1.015 252 Y HN 0.334 nan 8.280 nan 0.000 0.547 253 F N -1.664 118.689 119.950 0.672 0.000 2.729 253 F HA 0.175 4.704 4.527 0.005 0.000 0.315 253 F C 0.332 176.701 175.800 0.949 0.000 1.102 253 F CA -0.806 57.789 58.000 0.992 0.000 1.204 253 F CB 0.375 39.858 39.000 0.804 0.000 1.052 253 F HN -0.220 nan 8.300 nan 0.000 0.551 254 D N 0.867 121.702 120.400 0.725 0.000 2.317 254 D HA 0.120 4.763 4.640 0.005 0.000 0.252 254 D C 1.531 178.046 176.300 0.358 0.000 1.174 254 D CA 0.367 54.687 54.000 0.532 0.000 0.866 254 D CB 1.869 42.893 40.800 0.374 0.000 1.127 254 D HN 0.325 nan 8.370 nan 0.000 0.467 255 G N 2.931 111.935 108.800 0.340 0.000 2.475 255 G HA2 -0.225 3.738 3.960 0.005 0.000 0.220 255 G HA3 -0.225 3.738 3.960 0.005 0.000 0.220 255 G C 1.648 176.686 174.900 0.230 0.000 1.125 255 G CA 0.673 45.974 45.100 0.334 0.000 0.755 255 G HN 0.500 nan 8.290 nan 0.000 0.565 256 V N 1.445 121.422 119.914 0.106 0.000 2.332 256 V HA -0.207 3.916 4.120 0.005 0.000 0.248 256 V C 2.573 178.573 176.094 -0.156 0.000 1.055 256 V CA 1.941 64.236 62.300 -0.009 0.000 1.038 256 V CB -0.418 31.334 31.823 -0.119 0.000 0.651 256 V HN 0.337 nan 8.190 nan 0.000 0.450 257 N N -0.382 118.173 118.700 -0.241 0.000 2.300 257 N HA -0.037 4.706 4.740 0.005 0.000 0.179 257 N C 1.613 176.856 175.510 -0.445 0.000 1.016 257 N CA 1.128 53.869 53.050 -0.514 0.000 0.876 257 N CB -0.350 37.672 38.487 -0.775 0.000 0.979 257 N HN 0.438 nan 8.380 nan 0.000 0.432 258 F N 1.529 121.445 119.950 -0.057 0.000 2.146 258 F HA 0.047 4.577 4.527 0.004 0.000 0.298 258 F C 2.402 178.176 175.800 -0.043 0.000 1.096 258 F CA 0.670 58.657 58.000 -0.023 0.000 1.275 258 F CB -0.901 38.082 39.000 -0.028 0.000 1.008 258 F HN -0.018 nan 8.300 nan 0.000 0.480 259 A N 0.229 123.172 122.820 0.205 0.000 1.908 259 A HA -0.143 4.180 4.320 0.005 0.000 0.218 259 A C 2.395 179.954 177.584 -0.041 0.000 1.181 259 A CA 1.904 54.056 52.037 0.191 0.000 0.627 259 A CB -1.372 17.827 19.000 0.331 0.000 0.818 259 A HN 0.302 nan 8.150 nan 0.000 0.445 260 A N -0.803 121.980 122.820 -0.062 0.000 2.125 260 A HA -0.114 4.209 4.320 0.005 0.000 0.219 260 A C 2.118 179.623 177.584 -0.133 0.000 1.156 260 A CA 1.518 53.491 52.037 -0.106 0.000 0.671 260 A CB -0.332 18.547 19.000 -0.202 0.000 0.794 260 A HN 0.588 nan 8.150 nan 0.000 0.459 261 R N -1.151 119.280 120.500 -0.116 0.000 2.335 261 R HA 0.353 4.696 4.340 0.005 0.000 0.210 261 R C 0.595 176.833 176.300 -0.103 0.000 0.892 261 R CA 0.417 56.470 56.100 -0.079 0.000 1.048 261 R CB 0.261 30.563 30.300 0.002 0.000 1.067 261 R HN 0.371 nan 8.270 nan 0.000 0.524 262 A N 1.195 123.891 122.820 -0.206 0.000 2.354 262 A HA 0.272 4.595 4.320 0.005 0.000 0.269 262 A C 0.411 177.772 177.584 -0.372 0.000 1.109 262 A CA -0.204 51.675 52.037 -0.263 0.000 0.800 262 A CB 0.559 19.392 19.000 -0.277 0.000 1.045 262 A HN -0.007 nan 8.150 nan 0.000 0.489 263 K N 1.533 121.841 120.400 -0.152 0.000 2.450 263 K HA 0.174 4.497 4.320 0.005 0.000 0.206 263 K C 0.692 177.321 176.600 0.050 0.000 1.148 263 K CA 0.220 56.464 56.287 -0.072 0.000 1.014 263 K CB -0.029 32.453 32.500 -0.029 0.000 0.966 263 K HN 0.867 nan 8.250 nan 0.000 0.566 264 I N 0.708 121.354 120.570 0.126 0.000 2.720 264 I HA 0.285 4.458 4.170 0.005 0.000 0.287 264 I C -2.408 173.898 176.117 0.315 0.000 1.090 264 I CA -2.231 59.184 61.300 0.192 0.000 1.384 264 I CB 0.210 38.312 38.000 0.171 0.000 1.420 264 I HN -0.263 nan 8.210 nan 0.000 0.575 265 P HA 0.174 nan 4.420 nan 0.000 0.265 265 P C -1.037 176.462 177.300 0.331 0.000 1.193 265 P CA 0.083 63.365 63.100 0.304 0.000 0.765 265 P CB 0.746 32.570 31.700 0.206 0.000 0.823 266 A N 3.312 126.306 122.820 0.290 0.000 2.422 266 A HA 0.643 4.966 4.320 0.005 0.000 0.302 266 A C -1.639 175.864 177.584 -0.135 0.000 1.041 266 A CA -0.609 51.433 52.037 0.009 0.000 0.708 266 A CB 1.056 19.869 19.000 -0.312 0.000 1.257 266 A HN 0.488 nan 8.150 nan 0.000 0.414 267 L N 2.460 123.362 121.223 -0.535 0.000 2.298 267 L HA 0.785 5.128 4.340 0.005 0.000 0.284 267 L C -1.520 175.161 176.870 -0.315 0.000 1.013 267 L CA -0.298 54.181 54.840 -0.602 0.000 0.824 267 L CB 0.259 41.607 42.059 -1.184 0.000 1.221 267 L HN 0.569 nan 8.230 nan 0.000 0.418 268 F N 2.379 122.145 119.950 -0.306 0.000 2.408 268 F HA 0.764 5.296 4.527 0.008 0.000 0.325 268 F C 0.679 176.334 175.800 -0.243 0.000 1.082 268 F CA -0.129 57.714 58.000 -0.261 0.000 1.032 268 F CB 2.015 40.831 39.000 -0.306 0.000 1.259 268 F HN 0.569 nan 8.300 nan 0.000 0.503 269 S N 0.480 116.193 115.700 0.022 0.000 2.588 269 S HA 0.855 5.327 4.470 0.005 0.000 0.275 269 S C -1.597 173.023 174.600 0.033 0.000 1.130 269 S CA -0.766 57.460 58.200 0.043 0.000 0.855 269 S CB 1.757 65.050 63.200 0.156 0.000 1.116 269 S HN 0.729 nan 8.310 nan 0.000 0.472 270 V N 0.771 120.726 119.914 0.069 0.000 2.969 270 V HA 0.798 4.921 4.120 0.005 0.000 0.304 270 V C -0.126 176.075 176.094 0.178 0.000 1.192 270 V CA 0.134 62.470 62.300 0.059 0.000 0.962 270 V CB 1.936 33.689 31.823 -0.117 0.000 1.045 270 V HN 1.469 nan 8.190 nan 0.000 0.428 271 G N 4.858 113.758 108.800 0.166 0.000 2.370 271 G HA2 0.506 4.469 3.960 0.005 0.000 0.317 271 G HA3 0.506 4.469 3.960 0.005 0.000 0.317 271 G C 0.427 175.433 174.900 0.177 0.000 1.162 271 G CA -0.525 44.679 45.100 0.173 0.000 0.922 271 G HN 0.836 nan 8.290 nan 0.000 0.454 272 L N 1.947 123.261 121.223 0.153 0.000 2.456 272 L HA 0.045 4.388 4.340 0.005 0.000 0.224 272 L C 2.115 179.128 176.870 0.238 0.000 1.148 272 L CA 0.867 55.806 54.840 0.165 0.000 0.825 272 L CB -0.098 41.996 42.059 0.057 0.000 0.937 272 L HN 0.553 nan 8.230 nan 0.000 0.450 273 M N -1.199 118.534 119.600 0.221 0.000 2.475 273 M HA 0.106 4.589 4.480 0.005 0.000 0.283 273 M C -0.093 176.295 176.300 0.147 0.000 1.165 273 M CA -0.116 55.366 55.300 0.303 0.000 0.976 273 M CB 0.264 33.003 32.600 0.230 0.000 1.428 273 M HN -0.063 nan 8.290 nan 0.000 0.495 274 D N 2.308 122.761 120.400 0.088 0.000 2.346 274 D HA -0.002 4.641 4.640 0.005 0.000 0.260 274 D C 0.440 176.477 176.300 -0.439 0.000 1.252 274 D CA 0.333 54.304 54.000 -0.048 0.000 0.895 274 D CB 0.577 41.443 40.800 0.109 0.000 1.097 274 D HN 0.312 nan 8.370 nan 0.000 0.489 275 N N 4.651 122.967 118.700 -0.640 0.000 2.270 275 N HA -0.049 4.694 4.740 0.005 0.000 0.198 275 N C 0.919 176.193 175.510 -0.394 0.000 1.117 275 N CA -0.081 52.394 53.050 -0.959 0.000 0.845 275 N CB 0.257 38.169 38.487 -0.958 0.000 0.980 275 N HN 0.319 nan 8.380 nan 0.000 0.486 276 I N 0.270 120.671 120.570 -0.281 0.000 2.685 276 I HA 0.090 4.263 4.170 0.005 0.000 0.251 276 I C 0.196 176.307 176.117 -0.009 0.000 1.102 276 I CA 0.296 61.437 61.300 -0.264 0.000 1.442 276 I CB -0.743 36.816 38.000 -0.735 0.000 1.194 276 I HN 0.057 nan 8.210 nan 0.000 0.448 277 C N 4.037 123.364 119.300 0.045 0.000 2.357 277 C HA 0.418 4.881 4.460 0.005 0.000 0.300 277 C C -2.264 172.851 174.990 0.209 0.000 1.074 277 C CA -1.340 57.850 59.018 0.288 0.000 1.566 277 C CB -0.103 27.852 27.740 0.357 0.000 1.791 277 C HN 0.150 nan 8.230 nan 0.000 0.415 278 P HA 0.133 nan 4.420 nan 0.000 0.268 278 P C -1.850 175.604 177.300 0.258 0.000 1.205 278 P CA -0.843 62.385 63.100 0.213 0.000 0.771 278 P CB 0.325 32.167 31.700 0.237 0.000 0.858 279 P HA -0.205 nan 4.420 nan 0.000 0.217 279 P C 1.425 178.956 177.300 0.386 0.000 1.148 279 P CA 1.777 65.084 63.100 0.345 0.000 0.828 279 P CB -0.449 31.460 31.700 0.349 0.000 0.783 280 S N -0.912 114.931 115.700 0.238 0.000 2.402 280 S HA -0.154 4.319 4.470 0.005 0.000 0.229 280 S C 1.980 176.835 174.600 0.424 0.000 1.021 280 S CA 1.897 60.212 58.200 0.192 0.000 0.974 280 S CB -2.062 61.064 63.200 -0.124 0.000 0.800 280 S HN 0.351 nan 8.310 nan 0.000 0.484 281 T N 0.212 114.964 114.554 0.329 0.000 2.812 281 T HA 0.057 4.410 4.350 0.005 0.000 0.264 281 T C 1.799 176.683 174.700 0.307 0.000 1.042 281 T CA 1.017 63.317 62.100 0.333 0.000 1.140 281 T CB -0.925 68.043 68.868 0.167 0.000 0.870 281 T HN 0.229 nan 8.240 nan 0.000 0.445 282 V N 0.475 120.554 119.914 0.275 0.000 2.307 282 V HA -0.007 4.116 4.120 0.005 0.000 0.245 282 V C 2.416 178.599 176.094 0.149 0.000 1.045 282 V CA 1.570 63.992 62.300 0.204 0.000 1.024 282 V CB -0.978 30.918 31.823 0.122 0.000 0.651 282 V HN 0.362 nan 8.190 nan 0.000 0.449 283 F N 0.790 120.866 119.950 0.209 0.000 2.171 283 F HA -0.093 4.435 4.527 0.002 0.000 0.300 283 F C 2.434 178.360 175.800 0.209 0.000 1.090 283 F CA 1.284 59.407 58.000 0.205 0.000 1.293 283 F CB -0.856 38.260 39.000 0.192 0.000 1.013 283 F HN 0.071 nan 8.300 nan 0.000 0.486 284 A N 0.126 123.202 122.820 0.426 0.000 1.892 284 A HA -0.207 4.116 4.320 0.005 0.000 0.218 284 A C 2.440 180.149 177.584 0.208 0.000 1.188 284 A CA 2.205 54.372 52.037 0.217 0.000 0.631 284 A CB -1.409 17.654 19.000 0.105 0.000 0.822 284 A HN 0.330 nan 8.150 nan 0.000 0.447 285 A N -1.732 121.215 122.820 0.212 0.000 1.877 285 A HA -0.103 4.220 4.320 0.005 0.000 0.216 285 A C 2.187 179.842 177.584 0.117 0.000 1.186 285 A CA 1.740 53.910 52.037 0.223 0.000 0.620 285 A CB -0.874 18.305 19.000 0.298 0.000 0.822 285 A HN 0.783 nan 8.150 nan 0.000 0.443 286 Y N 1.470 121.629 120.300 -0.235 0.000 2.181 286 Y HA -0.206 4.343 4.550 -0.001 0.000 0.288 286 Y C 2.053 177.782 175.900 -0.286 0.000 1.146 286 Y CA 2.088 59.775 58.100 -0.688 0.000 1.164 286 Y CB -0.256 37.675 38.460 -0.881 0.000 0.982 286 Y HN 0.324 nan 8.280 nan 0.000 0.515 287 N N -0.920 117.660 118.700 -0.200 0.000 2.244 287 N HA -0.169 4.574 4.740 0.005 0.000 0.183 287 N C 1.290 176.584 175.510 -0.360 0.000 1.016 287 N CA 1.377 54.255 53.050 -0.287 0.000 0.866 287 N CB -0.603 37.788 38.487 -0.159 0.000 0.980 287 N HN 0.449 nan 8.380 nan 0.000 0.430 288 Y N -0.521 119.693 120.300 -0.143 0.000 2.523 288 Y HA 0.070 4.626 4.550 0.010 0.000 0.279 288 Y C 0.257 176.094 175.900 -0.105 0.000 1.139 288 Y CA -0.433 57.591 58.100 -0.126 0.000 1.296 288 Y CB -0.457 37.932 38.460 -0.119 0.000 1.045 288 Y HN 0.007 nan 8.280 nan 0.000 0.538 289 Y N 0.798 121.038 120.300 -0.102 0.000 2.721 289 Y HA 0.146 4.698 4.550 0.003 0.000 0.329 289 Y C 1.206 177.057 175.900 -0.081 0.000 1.211 289 Y CA -0.266 57.793 58.100 -0.068 0.000 1.512 289 Y CB 0.810 39.201 38.460 -0.114 0.000 1.249 289 Y HN 0.090 nan 8.280 nan 0.000 0.549 290 A N 4.648 127.188 122.820 -0.467 0.000 2.238 290 A HA 0.305 4.628 4.320 0.005 0.000 0.210 290 A C 1.164 178.625 177.584 -0.207 0.000 1.179 290 A CA 0.543 52.425 52.037 -0.259 0.000 0.827 290 A CB -0.591 18.285 19.000 -0.206 0.000 0.856 290 A HN 0.853 nan 8.150 nan 0.000 0.488 291 G N -0.026 108.604 108.800 -0.284 0.000 2.522 291 G HA2 0.509 4.472 3.960 0.005 0.000 0.304 291 G HA3 0.509 4.472 3.960 0.005 0.000 0.304 291 G C -2.963 172.091 174.900 0.257 0.000 1.210 291 G CA -1.672 43.471 45.100 0.072 0.000 0.960 291 G HN 0.054 nan 8.290 nan 0.000 0.497 292 P HA 0.189 nan 4.420 nan 0.000 0.265 292 P C -0.563 176.907 177.300 0.282 0.000 1.193 292 P CA 0.273 63.493 63.100 0.202 0.000 0.765 292 P CB 0.571 32.368 31.700 0.161 0.000 0.823 293 K N 1.052 121.593 120.400 0.234 0.000 2.551 293 K HA 0.658 4.981 4.320 0.005 0.000 0.269 293 K C -1.189 175.579 176.600 0.280 0.000 0.949 293 K CA -0.932 55.507 56.287 0.253 0.000 0.849 293 K CB 2.316 34.905 32.500 0.148 0.000 1.411 293 K HN 0.285 nan 8.250 nan 0.000 0.432 294 E N 1.397 121.770 120.200 0.287 0.000 2.367 294 E HA 0.516 4.869 4.350 0.005 0.000 0.273 294 E C -1.531 175.083 176.600 0.024 0.000 0.903 294 E CA -0.986 55.529 56.400 0.192 0.000 0.764 294 E CB 2.982 32.762 29.700 0.133 0.000 1.252 294 E HN 0.536 nan 8.360 nan 0.000 0.446 295 I N 1.252 121.696 120.570 -0.209 0.000 2.533 295 I HA 0.393 4.566 4.170 0.005 0.000 0.290 295 I C -1.230 174.728 176.117 -0.265 0.000 1.056 295 I CA -0.850 60.181 61.300 -0.449 0.000 1.057 295 I CB 0.915 38.205 38.000 -1.184 0.000 1.240 295 I HN 0.311 nan 8.210 nan 0.000 0.423 296 R N 7.959 128.331 120.500 -0.214 0.000 2.229 296 R HA 0.524 4.867 4.340 0.005 0.000 0.328 296 R C -1.002 175.055 176.300 -0.404 0.000 1.009 296 R CA -0.516 55.421 56.100 -0.272 0.000 0.864 296 R CB 1.009 31.220 30.300 -0.148 0.000 1.085 296 R HN 0.577 nan 8.270 nan 0.000 0.453 297 I N 4.006 124.289 120.570 -0.479 0.000 2.339 297 I HA 0.232 4.405 4.170 0.005 0.000 0.290 297 I C -0.537 175.254 176.117 -0.542 0.000 0.994 297 I CA -0.722 60.382 61.300 -0.327 0.000 1.191 297 I CB 0.868 38.805 38.000 -0.106 0.000 1.343 297 I HN 0.388 nan 8.210 nan 0.000 0.458 298 Y N 7.381 127.667 120.300 -0.024 0.000 2.721 298 Y HA 0.311 4.868 4.550 0.012 0.000 0.328 298 Y C -1.811 174.047 175.900 -0.070 0.000 1.003 298 Y CA -2.209 55.868 58.100 -0.037 0.000 1.275 298 Y CB 0.506 38.949 38.460 -0.029 0.000 1.097 298 Y HN 0.468 nan 8.280 nan 0.000 0.514 299 P HA -0.171 nan 4.420 nan 0.000 0.219 299 P C 0.346 177.339 177.300 -0.511 0.000 1.146 299 P CA 1.730 64.601 63.100 -0.382 0.000 0.808 299 P CB 0.105 31.389 31.700 -0.695 0.000 0.779 300 Y N -2.131 118.226 120.300 0.094 0.000 2.467 300 Y HA 0.234 4.787 4.550 0.005 0.000 0.250 300 Y C 0.502 176.448 175.900 0.077 0.000 1.155 300 Y CA -0.554 57.592 58.100 0.076 0.000 1.249 300 Y CB -0.789 37.697 38.460 0.043 0.000 1.146 300 Y HN -0.105 nan 8.280 nan 0.000 0.524 301 N N 0.624 119.424 118.700 0.166 0.000 2.473 301 N HA 0.158 4.901 4.740 0.005 0.000 0.291 301 N C -0.054 175.516 175.510 0.100 0.000 1.083 301 N CA -0.454 52.663 53.050 0.111 0.000 0.951 301 N CB 0.713 39.232 38.487 0.052 0.000 1.164 301 N HN 0.066 nan 8.380 nan 0.000 0.480 302 N N 0.414 119.159 118.700 0.075 0.000 2.477 302 N HA -0.025 4.718 4.740 0.005 0.000 0.284 302 N C 0.954 176.509 175.510 0.075 0.000 1.353 302 N CA 0.002 53.093 53.050 0.070 0.000 0.907 302 N CB -0.489 38.031 38.487 0.054 0.000 1.096 302 N HN 0.570 nan 8.380 nan 0.000 0.479 303 H N 1.239 120.280 119.070 -0.048 0.000 2.521 303 H HA -0.043 4.516 4.556 0.005 0.000 0.286 303 H C 1.608 176.892 175.328 -0.074 0.000 1.034 303 H CA 1.234 57.247 56.048 -0.059 0.000 1.278 303 H CB 0.034 29.747 29.762 -0.082 0.000 1.386 303 H HN 0.494 nan 8.280 nan 0.000 0.567 304 E N 0.381 120.511 120.200 -0.116 0.000 2.265 304 E HA -0.069 4.284 4.350 0.005 0.000 0.196 304 E C 1.493 177.960 176.600 -0.222 0.000 0.996 304 E CA 0.890 57.180 56.400 -0.184 0.000 0.832 304 E CB -0.670 28.958 29.700 -0.120 0.000 0.756 304 E HN 0.519 nan 8.360 nan 0.000 0.491 305 G N 0.585 109.277 108.800 -0.180 0.000 2.574 305 G HA2 -0.373 3.590 3.960 0.005 0.000 0.286 305 G HA3 -0.373 3.590 3.960 0.005 0.000 0.286 305 G C 0.967 175.554 174.900 -0.521 0.000 1.212 305 G CA 0.924 45.890 45.100 -0.223 0.000 0.979 305 G HN 0.647 nan 8.290 nan 0.000 0.557 306 G N 0.522 108.768 108.800 -0.924 0.000 2.813 306 G HA2 0.492 4.454 3.960 0.005 0.000 0.209 306 G HA3 0.492 4.454 3.960 0.005 0.000 0.209 306 G C 1.891 176.496 174.900 -0.492 0.000 1.150 306 G CA 1.558 45.802 45.100 -1.427 0.000 0.785 306 G HN 2.531 nan 8.290 nan 0.000 0.535 307 G N 0.607 109.216 108.800 -0.317 0.000 2.634 307 G HA2 -0.370 3.593 3.960 0.005 0.000 0.309 307 G HA3 -0.370 3.593 3.960 0.005 0.000 0.309 307 G C 1.500 176.313 174.900 -0.145 0.000 1.265 307 G CA 0.884 45.876 45.100 -0.179 0.000 0.998 307 G HN 0.673 nan 8.290 nan 0.000 0.551 308 S N 0.270 115.916 115.700 -0.090 0.000 2.453 308 S HA 0.108 4.581 4.470 0.005 0.000 0.231 308 S C 1.999 176.520 174.600 -0.132 0.000 1.005 308 S CA 1.858 59.968 58.200 -0.150 0.000 0.949 308 S CB -0.232 62.871 63.200 -0.161 0.000 0.774 308 S HN 0.435 nan 8.310 nan 0.000 0.510 309 F N 2.016 121.907 119.950 -0.097 0.000 2.134 309 F HA -0.125 4.405 4.527 0.005 0.000 0.299 309 F C 2.765 178.572 175.800 0.012 0.000 1.097 309 F CA 1.279 59.269 58.000 -0.017 0.000 1.264 309 F CB -0.583 38.437 39.000 0.034 0.000 1.001 309 F HN 0.161 nan 8.300 nan 0.000 0.479 310 Q N 0.682 120.550 119.800 0.115 0.000 2.119 310 Q HA -0.069 4.274 4.340 0.005 0.000 0.201 310 Q C 2.133 178.147 176.000 0.023 0.000 0.972 310 Q CA 1.629 57.490 55.803 0.098 0.000 0.847 310 Q CB -0.555 28.175 28.738 -0.013 0.000 0.903 310 Q HN 0.304 nan 8.270 nan 0.000 0.433 311 A N -0.478 122.278 122.820 -0.107 0.000 1.908 311 A HA -0.156 4.167 4.320 0.005 0.000 0.218 311 A C 2.264 179.854 177.584 0.010 0.000 1.181 311 A CA 1.728 53.628 52.037 -0.228 0.000 0.627 311 A CB -0.910 17.715 19.000 -0.624 0.000 0.818 311 A HN 0.273 nan 8.150 nan 0.000 0.445 312 V N 0.343 120.279 119.914 0.036 0.000 2.295 312 V HA -0.230 3.893 4.120 0.005 0.000 0.246 312 V C 2.556 178.735 176.094 0.141 0.000 1.049 312 V CA 2.155 64.508 62.300 0.088 0.000 1.024 312 V CB -0.733 31.108 31.823 0.031 0.000 0.648 312 V HN 0.532 nan 8.190 nan 0.000 0.447 313 E N -0.036 120.255 120.200 0.153 0.000 2.118 313 E HA -0.255 4.098 4.350 0.005 0.000 0.195 313 E C 2.241 178.972 176.600 0.218 0.000 0.992 313 E CA 1.379 57.885 56.400 0.177 0.000 0.804 313 E CB -0.268 29.534 29.700 0.170 0.000 0.741 313 E HN 0.709 nan 8.360 nan 0.000 0.458 314 Q N 0.109 120.041 119.800 0.221 0.000 2.083 314 Q HA -0.063 4.280 4.340 0.005 0.000 0.198 314 Q C 2.419 178.695 176.000 0.459 0.000 0.969 314 Q CA 1.120 57.117 55.803 0.322 0.000 0.838 314 Q CB 0.018 28.979 28.738 0.371 0.000 0.900 314 Q HN 0.090 nan 8.270 nan 0.000 0.436 315 V N 1.524 121.684 119.914 0.410 0.000 2.343 315 V HA -0.283 3.840 4.120 0.005 0.000 0.247 315 V C 2.047 178.326 176.094 0.308 0.000 1.051 315 V CA 1.826 64.361 62.300 0.392 0.000 1.036 315 V CB -0.467 31.501 31.823 0.242 0.000 0.654 315 V HN 0.298 nan 8.190 nan 0.000 0.451 316 K N -0.667 119.881 120.400 0.246 0.000 2.057 316 K HA -0.183 4.140 4.320 0.005 0.000 0.207 316 K C 2.119 178.836 176.600 0.196 0.000 1.049 316 K CA 1.860 58.264 56.287 0.194 0.000 0.931 316 K CB -0.378 32.221 32.500 0.166 0.000 0.714 316 K HN 0.476 nan 8.250 nan 0.000 0.440 317 F N 1.836 121.843 119.950 0.095 0.000 2.134 317 F HA -0.175 4.353 4.527 0.002 0.000 0.299 317 F C 1.746 177.536 175.800 -0.016 0.000 1.097 317 F CA 1.333 59.359 58.000 0.044 0.000 1.264 317 F CB -0.073 38.955 39.000 0.047 0.000 1.001 317 F HN -0.108 nan 8.300 nan 0.000 0.479 318 L N 0.150 121.426 121.223 0.089 0.000 2.131 318 L HA -0.146 4.197 4.340 0.005 0.000 0.206 318 L C 2.542 179.371 176.870 -0.069 0.000 1.087 318 L CA 1.366 56.134 54.840 -0.120 0.000 0.767 318 L CB -0.725 41.446 42.059 0.187 0.000 0.917 318 L HN 0.113 nan 8.230 nan 0.000 0.441 319 K N 1.010 121.483 120.400 0.122 0.000 2.032 319 K HA -0.269 4.054 4.320 0.005 0.000 0.209 319 K C 2.241 178.859 176.600 0.028 0.000 1.048 319 K CA 1.757 58.125 56.287 0.134 0.000 0.927 319 K CB -0.007 32.582 32.500 0.149 0.000 0.712 319 K HN 0.065 nan 8.250 nan 0.000 0.441 320 K N 0.441 120.813 120.400 -0.046 0.000 2.057 320 K HA -0.163 4.160 4.320 0.005 0.000 0.207 320 K C 2.227 178.723 176.600 -0.173 0.000 1.049 320 K CA 1.226 57.461 56.287 -0.088 0.000 0.931 320 K CB -0.168 32.280 32.500 -0.086 0.000 0.714 320 K HN 0.143 nan 8.250 nan 0.000 0.440 321 L N 0.392 121.385 121.223 -0.384 0.000 2.012 321 L HA -0.121 4.222 4.340 0.005 0.000 0.210 321 L C 1.674 178.410 176.870 -0.223 0.000 1.073 321 L CA 1.767 56.325 54.840 -0.470 0.000 0.748 321 L CB -0.412 41.106 42.059 -0.901 0.000 0.891 321 L HN 0.130 nan 8.230 nan 0.000 0.431 322 F N -0.173 119.743 119.950 -0.056 0.000 2.811 322 F HA 0.094 4.625 4.527 0.008 0.000 0.301 322 F C 2.186 177.975 175.800 -0.017 0.000 1.151 322 F CA 0.188 58.175 58.000 -0.021 0.000 1.412 322 F CB -0.735 38.269 39.000 0.006 0.000 1.113 322 F HN 0.240 nan 8.300 nan 0.000 0.579 323 E N 0.603 120.878 120.200 0.125 0.000 2.427 323 E HA 0.154 4.507 4.350 0.005 0.000 0.196 323 E C 1.015 177.646 176.600 0.051 0.000 1.028 323 E CA 0.823 57.266 56.400 0.071 0.000 0.864 323 E CB -0.002 29.723 29.700 0.042 0.000 0.813 323 E HN 0.298 nan 8.360 nan 0.000 0.514 324 K N 0.000 120.429 120.400 0.048 0.000 2.780 324 K HA 0.000 4.323 4.320 0.005 0.000 0.191 324 K CA 0.000 56.311 56.287 0.040 0.000 0.838 324 K CB 0.000 32.525 32.500 0.041 0.000 1.064 324 K HN 0.000 nan 8.250 nan 0.000 0.543