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 2ux3_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.516 177.584 -0.113 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 2 L N 1.057 122.200 121.223 -0.133 0.000 2.386 2 L HA 0.610 4.950 4.340 -0.000 0.000 0.271 2 L C -0.053 176.686 176.870 -0.219 0.000 0.993 2 L CA -0.353 54.376 54.840 -0.185 0.000 0.819 2 L CB 1.744 43.694 42.059 -0.183 0.000 1.294 2 L HN 0.332 nan 8.230 nan 0.000 0.414 3 L N 1.343 122.377 121.223 -0.315 0.000 2.482 3 L HA 0.056 4.396 4.340 -0.000 0.000 0.273 3 L C 1.633 178.221 176.870 -0.471 0.000 1.228 3 L CA 0.344 54.899 54.840 -0.475 0.000 0.827 3 L CB 0.632 42.190 42.059 -0.835 0.000 1.099 3 L HN 0.947 nan 8.230 nan 0.000 0.494 4 S N 1.189 116.646 115.700 -0.405 0.000 2.419 4 S HA -0.209 4.261 4.470 -0.000 0.000 0.235 4 S C 1.159 175.701 174.600 -0.095 0.000 1.019 4 S CA 1.336 59.429 58.200 -0.178 0.000 0.982 4 S CB -0.460 62.715 63.200 -0.043 0.000 0.789 4 S HN 0.645 nan 8.310 nan 0.000 0.490 5 F N 0.494 120.462 119.950 0.029 0.000 2.653 5 F HA 0.572 5.099 4.527 -0.000 0.000 0.304 5 F C 1.703 177.588 175.800 0.141 0.000 1.092 5 F CA -0.698 57.346 58.000 0.074 0.000 1.279 5 F CB -0.401 38.666 39.000 0.112 0.000 1.044 5 F HN 0.224 nan 8.300 nan 0.000 0.564 6 E N 1.443 121.618 120.200 -0.043 0.000 2.158 6 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 6 E C 2.371 179.029 176.600 0.097 0.000 0.982 6 E CA 0.519 56.958 56.400 0.064 0.000 0.823 6 E CB -0.070 29.519 29.700 -0.185 0.000 0.766 6 E HN 0.431 nan 8.360 nan 0.000 0.468 7 R N 1.093 121.581 120.500 -0.020 0.000 2.096 7 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 7 R C 2.248 178.509 176.300 -0.065 0.000 1.127 7 R CA 1.978 58.035 56.100 -0.072 0.000 0.968 7 R CB -0.158 30.093 30.300 -0.080 0.000 0.861 7 R HN 0.144 nan 8.270 nan 0.000 0.440 8 K N -1.153 119.182 120.400 -0.109 0.000 2.281 8 K HA -0.171 4.149 4.320 -0.000 0.000 0.203 8 K C 1.108 177.540 176.600 -0.280 0.000 1.046 8 K CA 1.585 57.729 56.287 -0.238 0.000 0.938 8 K CB -0.245 32.036 32.500 -0.364 0.000 0.737 8 K HN 0.294 nan 8.250 nan 0.000 0.458 9 Y N 1.103 121.414 120.300 0.019 0.000 2.503 9 Y HA 0.184 4.734 4.550 0.000 0.000 0.278 9 Y C 0.850 176.785 175.900 0.058 0.000 1.111 9 Y CA -0.214 57.911 58.100 0.043 0.000 1.270 9 Y CB 0.283 38.782 38.460 0.065 0.000 1.063 9 Y HN -0.149 nan 8.280 nan 0.000 0.548 10 R N 2.066 122.627 120.500 0.100 0.000 4.556 10 R HA 0.148 4.488 4.340 -0.000 0.000 0.197 10 R C -0.251 176.149 176.300 0.166 0.000 1.791 10 R CA -0.113 55.998 56.100 0.018 0.000 1.526 10 R CB -0.673 29.345 30.300 -0.470 0.000 1.410 10 R HN 0.108 nan 8.270 nan 0.000 0.826 11 V N -1.496 118.558 119.914 0.234 0.000 3.109 11 V HA 0.583 4.703 4.120 -0.000 0.000 0.317 11 V C -2.269 173.981 176.094 0.260 0.000 1.074 11 V CA -2.649 59.766 62.300 0.191 0.000 1.033 11 V CB 1.082 32.977 31.823 0.120 0.000 1.111 11 V HN 0.149 nan 8.190 nan 0.000 0.458 12 P HA 0.597 nan 4.420 nan 0.000 0.274 12 P C 0.176 177.556 177.300 0.133 0.000 1.237 12 P CA 1.206 64.412 63.100 0.177 0.000 0.793 12 P CB 0.609 32.388 31.700 0.132 0.000 0.977 13 G N -0.626 108.243 108.800 0.115 0.000 2.555 13 G HA2 0.385 4.345 3.960 -0.000 0.000 0.686 13 G HA3 0.385 4.345 3.960 -0.000 0.000 0.686 13 G C 0.264 175.206 174.900 0.071 0.000 1.275 13 G CA 0.214 45.366 45.100 0.087 0.000 0.871 13 G HN 1.056 nan 8.290 nan 0.000 0.603 14 G N -1.895 106.947 108.800 0.070 0.000 2.238 14 G HA2 0.195 4.155 3.960 -0.000 0.000 0.217 14 G HA3 0.195 4.155 3.960 -0.000 0.000 0.217 14 G C 1.267 176.224 174.900 0.094 0.000 0.996 14 G CA 1.267 46.407 45.100 0.066 0.000 0.632 14 G HN 2.842 nan 8.290 nan 0.000 0.503 15 T N -0.325 114.298 114.554 0.114 0.000 2.900 15 T HA 0.560 4.910 4.350 -0.000 0.000 0.307 15 T C 1.336 176.126 174.700 0.150 0.000 1.065 15 T CA 0.204 62.400 62.100 0.161 0.000 1.105 15 T CB 1.361 70.327 68.868 0.164 0.000 0.979 15 T HN 0.169 nan 8.240 nan 0.000 0.544 16 L N 1.890 123.238 121.223 0.210 0.000 2.357 16 L HA 0.420 4.760 4.340 -0.000 0.000 0.211 16 L C 0.485 177.421 176.870 0.109 0.000 1.075 16 L CA 0.650 55.605 54.840 0.191 0.000 0.830 16 L CB -0.184 42.063 42.059 0.314 0.000 0.996 16 L HN 0.643 nan 8.230 nan 0.000 0.467 17 V N -1.553 118.392 119.914 0.050 0.000 2.841 17 V HA 0.660 4.780 4.120 -0.000 0.000 0.310 17 V C 0.669 176.698 176.094 -0.109 0.000 1.090 17 V CA -0.251 61.946 62.300 -0.172 0.000 0.930 17 V CB 1.555 33.009 31.823 -0.614 0.000 1.014 17 V HN 0.352 nan 8.190 nan 0.000 0.425 18 G N 2.701 111.438 108.800 -0.105 0.000 2.141 18 G HA2 0.036 3.996 3.960 -0.000 0.000 0.242 18 G HA3 0.036 3.996 3.960 -0.000 0.000 0.242 18 G C 1.123 176.016 174.900 -0.012 0.000 0.982 18 G CA 0.694 45.782 45.100 -0.020 0.000 0.662 18 G HN 2.254 nan 8.290 nan 0.000 0.527 19 G N 1.040 109.841 108.800 0.002 0.000 2.685 19 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.329 19 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.329 19 G C 1.054 175.970 174.900 0.027 0.000 1.271 19 G CA 1.856 46.965 45.100 0.014 0.000 1.003 19 G HN 2.127 nan 8.290 nan 0.000 0.549 20 N N 0.863 119.568 118.700 0.009 0.000 2.398 20 N HA 0.291 5.031 4.740 -0.000 0.000 0.188 20 N C 2.178 177.681 175.510 -0.011 0.000 1.122 20 N CA 1.071 54.138 53.050 0.028 0.000 0.866 20 N CB 0.129 38.640 38.487 0.039 0.000 0.970 20 N HN 0.566 nan 8.380 nan 0.000 0.462 21 L N -0.820 120.329 121.223 -0.124 0.000 2.043 21 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 21 L C 0.503 177.096 176.870 -0.462 0.000 1.075 21 L CA 1.667 56.285 54.840 -0.370 0.000 0.752 21 L CB -0.135 41.549 42.059 -0.624 0.000 0.891 21 L HN 0.256 nan 8.230 nan 0.000 0.432 22 F N -2.166 117.772 119.950 -0.019 0.000 2.698 22 F HA 0.160 4.687 4.527 0.000 0.000 0.304 22 F C 0.397 175.751 175.800 -0.743 0.000 1.108 22 F CA -0.763 57.014 58.000 -0.371 0.000 1.263 22 F CB 0.193 38.958 39.000 -0.391 0.000 1.013 22 F HN -0.119 nan 8.300 nan 0.000 0.532 23 D N 2.530 122.859 120.400 -0.118 0.000 2.541 23 D HA 0.165 4.805 4.640 -0.000 0.000 0.231 23 D C -0.493 175.820 176.300 0.022 0.000 1.163 23 D CA 0.503 54.466 54.000 -0.062 0.000 1.077 23 D CB -0.511 40.355 40.800 0.110 0.000 1.110 23 D HN 0.205 nan 8.370 nan 0.000 0.499 24 F N -0.511 119.282 119.950 -0.260 0.000 2.926 24 F HA 0.617 5.144 4.527 -0.000 0.000 0.321 24 F C -1.391 174.245 175.800 -0.272 0.000 1.168 24 F CA -1.571 56.390 58.000 -0.066 0.000 0.890 24 F CB 0.922 39.984 39.000 0.102 0.000 1.357 24 F HN -0.123 nan 8.300 nan 0.000 0.468 25 W N 0.415 121.946 121.300 0.385 0.000 2.820 25 W HA 0.738 5.398 4.660 -0.000 0.000 0.350 25 W C -1.543 175.150 176.519 0.290 0.000 1.116 25 W CA -1.296 56.209 57.345 0.266 0.000 1.146 25 W CB 2.222 31.821 29.460 0.232 0.000 1.433 25 W HN 0.339 nan 8.180 nan 0.000 0.561 26 V N 2.115 122.317 119.914 0.480 0.000 2.380 26 V HA 0.484 4.604 4.120 -0.000 0.000 0.286 26 V C 0.721 177.034 176.094 0.366 0.000 1.015 26 V CA 0.413 62.926 62.300 0.355 0.000 0.834 26 V CB 0.556 32.539 31.823 0.267 0.000 1.009 26 V HN 0.970 nan 8.190 nan 0.000 0.428 27 G N 7.775 116.724 108.800 0.247 0.000 2.622 27 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.307 27 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.307 27 G C -0.969 174.004 174.900 0.121 0.000 1.226 27 G CA 0.562 45.755 45.100 0.154 0.000 0.997 27 G HN 0.585 nan 8.290 nan 0.000 0.551 28 P HA 0.219 nan 4.420 nan 0.000 0.230 28 P C 0.542 177.872 177.300 0.049 0.000 1.168 28 P CA 0.557 63.589 63.100 -0.112 0.000 0.793 28 P CB 0.025 31.517 31.700 -0.346 0.000 0.851 29 F N 0.130 120.242 119.950 0.269 0.000 2.467 29 F HA 0.186 4.713 4.527 -0.000 0.000 0.362 29 F C 1.216 177.174 175.800 0.263 0.000 1.090 29 F CA -0.687 57.454 58.000 0.234 0.000 1.202 29 F CB -0.306 38.773 39.000 0.132 0.000 1.113 29 F HN -0.112 nan 8.300 nan 0.000 0.541 30 Y N 3.214 123.612 120.300 0.163 0.000 2.326 30 Y HA 0.350 4.900 4.550 -0.000 0.000 0.333 30 Y C 0.305 176.059 175.900 -0.243 0.000 1.240 30 Y CA -0.430 57.467 58.100 -0.339 0.000 1.365 30 Y CB 0.737 38.964 38.460 -0.388 0.000 1.289 30 Y HN 0.442 nan 8.280 nan 0.000 0.548 31 V N 3.094 122.187 119.914 -1.369 0.000 3.355 31 V HA 0.499 4.619 4.120 -0.000 0.000 0.210 31 V C 0.886 176.306 176.094 -1.122 0.000 1.157 31 V CA 0.342 62.037 62.300 -1.008 0.000 1.336 31 V CB -0.895 30.367 31.823 -0.935 0.000 1.317 31 V HN 1.241 nan 8.190 nan 0.000 0.503 32 G N -0.441 107.628 108.800 -1.218 0.000 2.860 32 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.553 32 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.553 32 G C 0.080 174.740 174.900 -0.400 0.000 1.439 32 G CA 0.379 45.162 45.100 -0.528 0.000 0.879 32 G HN 0.569 nan 8.290 nan 0.000 0.545 33 F N 0.252 119.969 119.950 -0.389 0.000 2.120 33 F HA 0.016 4.543 4.527 0.000 0.000 0.300 33 F C 2.367 177.724 175.800 -0.738 0.000 1.095 33 F CA 2.771 60.334 58.000 -0.728 0.000 1.249 33 F CB -0.264 38.333 39.000 -0.673 0.000 0.995 33 F HN 0.323 nan 8.300 nan 0.000 0.480 34 F N 0.110 119.951 119.950 -0.181 0.000 2.661 34 F HA 0.160 4.687 4.527 -0.000 0.000 0.298 34 F C 2.502 178.191 175.800 -0.184 0.000 1.137 34 F CA 0.747 58.645 58.000 -0.169 0.000 1.454 34 F CB -1.288 37.739 39.000 0.047 0.000 1.103 34 F HN 0.029 nan 8.300 nan 0.000 0.577 35 G N 0.036 108.738 108.800 -0.163 0.000 2.394 35 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.214 35 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.214 35 G C 1.814 176.593 174.900 -0.202 0.000 1.176 35 G CA 0.974 45.967 45.100 -0.179 0.000 0.786 35 G HN 0.205 nan 8.290 nan 0.000 0.533 36 V N 1.759 121.404 119.914 -0.447 0.000 2.295 36 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 36 V C 3.359 179.247 176.094 -0.343 0.000 1.049 36 V CA 2.100 64.115 62.300 -0.475 0.000 1.024 36 V CB -0.992 30.296 31.823 -0.892 0.000 0.648 36 V HN 0.463 nan 8.190 nan 0.000 0.447 37 A N -0.118 122.380 122.820 -0.538 0.000 1.883 37 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 37 A C 2.402 180.041 177.584 0.093 0.000 1.186 37 A CA 2.729 54.573 52.037 -0.322 0.000 0.624 37 A CB -1.107 17.714 19.000 -0.298 0.000 0.822 37 A HN 0.526 nan 8.150 nan 0.000 0.444 38 T N -0.875 113.793 114.554 0.190 0.000 2.708 38 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 38 T C 1.622 176.448 174.700 0.208 0.000 1.037 38 T CA 1.535 63.818 62.100 0.305 0.000 1.146 38 T CB -0.444 68.652 68.868 0.381 0.000 0.865 38 T HN 0.470 nan 8.240 nan 0.000 0.435 39 F N 1.420 121.383 119.950 0.022 0.000 2.091 39 F HA -0.134 4.393 4.527 0.000 0.000 0.299 39 F C 1.913 177.695 175.800 -0.031 0.000 1.103 39 F CA 1.240 59.227 58.000 -0.022 0.000 1.228 39 F CB -0.544 38.417 39.000 -0.065 0.000 0.984 39 F HN 0.163 nan 8.300 nan 0.000 0.477 40 F N 0.119 119.993 119.950 -0.127 0.000 2.046 40 F HA -0.231 4.296 4.527 0.000 0.000 0.297 40 F C 1.966 177.576 175.800 -0.317 0.000 1.123 40 F CA 1.830 59.654 58.000 -0.293 0.000 1.199 40 F CB -1.108 37.644 39.000 -0.414 0.000 0.972 40 F HN -0.028 nan 8.300 nan 0.000 0.474 41 F N 0.851 120.618 119.950 -0.306 0.000 2.095 41 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 41 F C 2.651 178.193 175.800 -0.430 0.000 1.104 41 F CA 1.392 59.143 58.000 -0.416 0.000 1.232 41 F CB -1.586 37.305 39.000 -0.182 0.000 0.987 41 F HN 0.116 nan 8.300 nan 0.000 0.475 42 A N -0.276 122.451 122.820 -0.155 0.000 1.898 42 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 42 A C 2.416 179.798 177.584 -0.336 0.000 1.181 42 A CA 1.619 53.515 52.037 -0.235 0.000 0.620 42 A CB -1.276 17.618 19.000 -0.177 0.000 0.819 42 A HN 0.293 nan 8.150 nan 0.000 0.442 43 A N -0.283 122.241 122.820 -0.493 0.000 1.877 43 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 43 A C 2.201 179.556 177.584 -0.382 0.000 1.186 43 A CA 1.422 53.148 52.037 -0.519 0.000 0.620 43 A CB -0.674 17.855 19.000 -0.786 0.000 0.822 43 A HN 0.478 nan 8.150 nan 0.000 0.443 44 L N -0.621 120.326 121.223 -0.459 0.000 1.990 44 L HA -0.201 4.138 4.340 -0.000 0.000 0.213 44 L C 2.689 179.407 176.870 -0.253 0.000 1.072 44 L CA 1.837 56.445 54.840 -0.386 0.000 0.755 44 L CB -0.901 40.820 42.059 -0.564 0.000 0.889 44 L HN 0.499 nan 8.230 nan 0.000 0.432 45 G N -0.128 108.515 108.800 -0.262 0.000 2.440 45 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 45 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 45 G C 1.510 176.311 174.900 -0.166 0.000 1.154 45 G CA 0.996 45.965 45.100 -0.218 0.000 0.767 45 G HN 0.395 nan 8.290 nan 0.000 0.552 46 I N 0.408 120.874 120.570 -0.173 0.000 2.286 46 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 46 I C 2.622 178.710 176.117 -0.048 0.000 1.115 46 I CA 0.689 61.923 61.300 -0.110 0.000 1.392 46 I CB -0.129 37.797 38.000 -0.124 0.000 1.065 46 I HN 0.148 nan 8.210 nan 0.000 0.418 47 I N 0.200 120.726 120.570 -0.073 0.000 2.179 47 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 47 I C 2.373 178.525 176.117 0.059 0.000 1.088 47 I CA 1.472 62.761 61.300 -0.018 0.000 1.357 47 I CB -0.239 37.715 38.000 -0.077 0.000 1.051 47 I HN 0.177 nan 8.210 nan 0.000 0.409 48 L N 0.098 121.343 121.223 0.036 0.000 2.083 48 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 48 L C 2.492 179.422 176.870 0.099 0.000 1.083 48 L CA 1.388 56.301 54.840 0.123 0.000 0.752 48 L CB -0.437 41.648 42.059 0.043 0.000 0.899 48 L HN 0.222 nan 8.230 nan 0.000 0.433 49 I N -0.019 120.567 120.570 0.027 0.000 2.179 49 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 49 I C 2.814 178.953 176.117 0.036 0.000 1.088 49 I CA 1.301 62.609 61.300 0.013 0.000 1.357 49 I CB -0.451 37.541 38.000 -0.013 0.000 1.051 49 I HN 0.194 nan 8.210 nan 0.000 0.409 50 A N 0.052 122.934 122.820 0.103 0.000 1.940 50 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 50 A C 2.131 179.779 177.584 0.107 0.000 1.176 50 A CA 1.610 53.744 52.037 0.162 0.000 0.631 50 A CB -1.111 18.110 19.000 0.368 0.000 0.814 50 A HN 0.670 nan 8.150 nan 0.000 0.446 51 W N 0.864 122.136 121.300 -0.046 0.000 2.355 51 W HA -0.136 4.524 4.660 -0.000 0.000 0.309 51 W C 2.704 179.155 176.519 -0.114 0.000 1.206 51 W CA 1.285 58.592 57.345 -0.063 0.000 1.284 51 W CB -0.958 28.479 29.460 -0.039 0.000 1.145 51 W HN 0.326 nan 8.180 nan 0.000 0.502 52 S N 0.203 115.861 115.700 -0.069 0.000 2.387 52 S HA -0.216 4.254 4.470 -0.000 0.000 0.230 52 S C 2.076 176.552 174.600 -0.206 0.000 1.035 52 S CA 2.152 60.229 58.200 -0.205 0.000 1.014 52 S CB -0.766 62.359 63.200 -0.123 0.000 0.836 52 S HN 0.267 nan 8.310 nan 0.000 0.466 53 A N 0.473 123.145 122.820 -0.246 0.000 1.933 53 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 53 A C 2.330 179.605 177.584 -0.516 0.000 1.175 53 A CA 1.683 53.471 52.037 -0.415 0.000 0.628 53 A CB -0.881 17.733 19.000 -0.645 0.000 0.814 53 A HN 0.456 nan 8.150 nan 0.000 0.444 54 V N 0.079 119.730 119.914 -0.439 0.000 2.307 54 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 54 V C 2.505 178.509 176.094 -0.151 0.000 1.045 54 V CA 1.867 64.008 62.300 -0.264 0.000 1.024 54 V CB -0.652 31.183 31.823 0.021 0.000 0.651 54 V HN 0.586 nan 8.190 nan 0.000 0.449 55 L N -0.457 120.667 121.223 -0.165 0.000 2.191 55 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 55 L C 2.489 179.276 176.870 -0.138 0.000 1.103 55 L CA 1.467 56.203 54.840 -0.173 0.000 0.769 55 L CB -0.445 41.429 42.059 -0.308 0.000 0.908 55 L HN 0.411 nan 8.230 nan 0.000 0.438 56 Q N -0.091 119.621 119.800 -0.146 0.000 2.354 56 Q HA 0.002 4.342 4.340 -0.000 0.000 0.203 56 Q C 1.222 177.169 176.000 -0.088 0.000 0.933 56 Q CA 0.668 56.415 55.803 -0.093 0.000 0.901 56 Q CB 0.491 29.187 28.738 -0.071 0.000 1.007 56 Q HN 0.535 nan 8.270 nan 0.000 0.495 57 G N 1.077 109.798 108.800 -0.132 0.000 2.137 57 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.237 57 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.237 57 G C -0.044 174.791 174.900 -0.109 0.000 1.002 57 G CA 0.614 45.652 45.100 -0.103 0.000 0.702 57 G HN 0.376 nan 8.290 nan 0.000 0.515 58 T N -2.103 112.332 114.554 -0.198 0.000 2.916 58 T HA 0.560 4.910 4.350 -0.000 0.000 0.305 58 T C -0.252 174.293 174.700 -0.260 0.000 1.119 58 T CA -0.322 61.698 62.100 -0.134 0.000 1.008 58 T CB 1.073 69.926 68.868 -0.025 0.000 1.129 58 T HN 0.335 nan 8.240 nan 0.000 0.480 59 W N 2.357 123.685 121.300 0.047 0.000 2.862 59 W HA 0.398 5.057 4.660 -0.000 0.000 0.376 59 W C 0.936 177.482 176.519 0.046 0.000 1.028 59 W CA -0.703 56.668 57.345 0.044 0.000 1.757 59 W CB 0.641 30.123 29.460 0.038 0.000 1.128 59 W HN 0.488 nan 8.180 nan 0.000 0.566 60 N N 2.039 120.875 118.700 0.227 0.000 2.452 60 N HA 0.031 4.771 4.740 -0.000 0.000 0.266 60 N C -1.697 173.909 175.510 0.160 0.000 1.175 60 N CA -0.985 52.169 53.050 0.174 0.000 0.945 60 N CB 1.593 40.160 38.487 0.133 0.000 1.063 60 N HN -0.117 nan 8.380 nan 0.000 0.472 61 P HA -0.063 nan 4.420 nan 0.000 0.220 61 P C 0.605 177.996 177.300 0.151 0.000 1.148 61 P CA 1.210 64.392 63.100 0.138 0.000 0.803 61 P CB 0.335 32.105 31.700 0.118 0.000 0.782 62 Q N -1.325 118.592 119.800 0.195 0.000 2.444 62 Q HA 0.125 4.465 4.340 -0.000 0.000 0.206 62 Q C 1.535 177.706 176.000 0.284 0.000 0.948 62 Q CA 0.556 56.544 55.803 0.308 0.000 0.946 62 Q CB -0.025 28.920 28.738 0.345 0.000 1.027 62 Q HN 0.350 nan 8.270 nan 0.000 0.513 63 L N -0.601 120.730 121.223 0.181 0.000 2.577 63 L HA 0.224 4.564 4.340 -0.000 0.000 0.225 63 L C 0.666 177.600 176.870 0.107 0.000 1.053 63 L CA -0.190 54.736 54.840 0.143 0.000 0.866 63 L CB 0.463 42.584 42.059 0.104 0.000 1.132 63 L HN 0.091 nan 8.230 nan 0.000 0.486 64 I N 0.854 121.472 120.570 0.080 0.000 2.821 64 I HA -0.104 4.066 4.170 -0.000 0.000 0.294 64 I C 0.494 176.616 176.117 0.009 0.000 1.210 64 I CA 0.895 62.212 61.300 0.027 0.000 1.430 64 I CB 0.407 38.419 38.000 0.021 0.000 1.356 64 I HN 0.052 nan 8.210 nan 0.000 0.563 65 S N 5.411 121.082 115.700 -0.048 0.000 2.546 65 S HA 0.616 5.086 4.470 -0.000 0.000 0.272 65 S C -0.992 173.441 174.600 -0.279 0.000 1.140 65 S CA -0.635 57.436 58.200 -0.215 0.000 0.920 65 S CB 1.503 64.473 63.200 -0.383 0.000 1.083 65 S HN 0.254 nan 8.310 nan 0.000 0.476 66 V N 5.691 125.443 119.914 -0.270 0.000 2.376 66 V HA 0.483 4.603 4.120 -0.000 0.000 0.287 66 V C -1.383 174.618 176.094 -0.154 0.000 1.015 66 V CA -0.559 61.679 62.300 -0.104 0.000 0.834 66 V CB 0.533 32.389 31.823 0.055 0.000 1.001 66 V HN 0.849 nan 8.190 nan 0.000 0.428 67 Y N 6.305 126.573 120.300 -0.053 0.000 2.387 67 Y HA 0.551 5.101 4.550 -0.000 0.000 0.330 67 Y C -1.841 173.784 175.900 -0.458 0.000 1.133 67 Y CA -2.892 55.074 58.100 -0.223 0.000 1.152 67 Y CB 1.054 39.422 38.460 -0.155 0.000 1.215 67 Y HN 0.403 nan 8.280 nan 0.000 0.466 68 P HA 0.115 nan 4.420 nan 0.000 0.273 68 P C -2.624 174.397 177.300 -0.464 0.000 1.250 68 P CA -1.483 60.937 63.100 -1.134 0.000 0.793 68 P CB 0.040 30.735 31.700 -1.674 0.000 1.011 69 P HA -0.015 nan 4.420 nan 0.000 0.266 69 P C -0.107 177.143 177.300 -0.084 0.000 1.186 69 P CA 0.629 63.588 63.100 -0.235 0.000 0.767 69 P CB -0.010 31.593 31.700 -0.161 0.000 0.820 70 A N 2.954 125.821 122.820 0.078 0.000 2.425 70 A HA 0.068 4.388 4.320 -0.000 0.000 0.242 70 A C 1.593 179.209 177.584 0.053 0.000 1.077 70 A CA -0.181 51.891 52.037 0.058 0.000 0.781 70 A CB -0.541 18.511 19.000 0.085 0.000 1.020 70 A HN 0.651 nan 8.150 nan 0.000 0.494 71 L N 0.491 121.654 121.223 -0.100 0.000 2.089 71 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 71 L C 2.595 179.404 176.870 -0.101 0.000 1.079 71 L CA 2.210 56.943 54.840 -0.179 0.000 0.758 71 L CB -0.791 41.112 42.059 -0.260 0.000 0.891 71 L HN 1.009 nan 8.230 nan 0.000 0.433 72 E N -0.326 119.811 120.200 -0.104 0.000 2.219 72 E HA -0.280 4.070 4.350 -0.000 0.000 0.198 72 E C 1.850 178.330 176.600 -0.200 0.000 0.998 72 E CA 1.670 57.966 56.400 -0.175 0.000 0.818 72 E CB -0.580 28.965 29.700 -0.259 0.000 0.741 72 E HN 0.528 nan 8.360 nan 0.000 0.477 73 Y N 1.565 121.837 120.300 -0.046 0.000 2.509 73 Y HA 0.035 4.585 4.550 -0.000 0.000 0.293 73 Y C 1.978 177.878 175.900 -0.000 0.000 1.133 73 Y CA 0.789 58.887 58.100 -0.004 0.000 1.283 73 Y CB -0.355 38.123 38.460 0.031 0.000 1.001 73 Y HN 0.311 nan 8.280 nan 0.000 0.555 74 G N 0.706 109.543 108.800 0.063 0.000 2.611 74 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.301 74 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.301 74 G C 0.561 175.408 174.900 -0.089 0.000 1.233 74 G CA 0.598 45.684 45.100 -0.024 0.000 0.993 74 G HN 0.276 nan 8.290 nan 0.000 0.553 75 L N 2.506 123.651 121.223 -0.130 0.000 2.741 75 L HA 0.453 4.793 4.340 -0.000 0.000 0.237 75 L C 1.734 178.761 176.870 0.262 0.000 1.178 75 L CA 0.255 54.933 54.840 -0.271 0.000 0.973 75 L CB -0.356 41.491 42.059 -0.353 0.000 1.255 75 L HN 0.705 nan 8.230 nan 0.000 0.498 76 G N -0.782 108.192 108.800 0.290 0.000 2.557 76 G HA2 0.490 4.450 3.960 -0.000 0.000 0.302 76 G HA3 0.490 4.450 3.960 -0.000 0.000 0.302 76 G C 0.046 175.136 174.900 0.316 0.000 1.311 76 G CA -0.190 45.087 45.100 0.295 0.000 1.030 76 G HN 0.128 nan 8.290 nan 0.000 0.509 77 G N -1.606 107.307 108.800 0.188 0.000 2.606 77 G HA2 0.621 4.581 3.960 -0.000 0.000 0.252 77 G HA3 0.621 4.581 3.960 -0.000 0.000 0.252 77 G C -0.235 174.674 174.900 0.014 0.000 1.206 77 G CA 0.622 45.769 45.100 0.079 0.000 0.861 77 G HN 1.240 nan 8.290 nan 0.000 0.561 78 A N 1.188 123.916 122.820 -0.154 0.000 2.498 78 A HA 0.828 5.148 4.320 -0.000 0.000 0.298 78 A C -2.752 174.693 177.584 -0.232 0.000 1.075 78 A CA -1.399 50.395 52.037 -0.404 0.000 0.714 78 A CB 1.516 19.995 19.000 -0.869 0.000 1.299 78 A HN 0.516 nan 8.150 nan 0.000 0.407 79 P HA 0.066 nan 4.420 nan 0.000 0.264 79 P C 0.917 178.122 177.300 -0.157 0.000 1.183 79 P CA -0.245 62.792 63.100 -0.106 0.000 0.763 79 P CB 0.352 32.020 31.700 -0.053 0.000 0.807 80 L N 3.737 124.875 121.223 -0.141 0.000 2.034 80 L HA -0.287 4.053 4.340 -0.000 0.000 0.217 80 L C 2.250 178.966 176.870 -0.257 0.000 1.077 80 L CA 2.632 57.351 54.840 -0.202 0.000 0.769 80 L CB -1.885 40.029 42.059 -0.243 0.000 0.890 80 L HN 0.490 nan 8.230 nan 0.000 0.435 81 A N -1.712 120.962 122.820 -0.244 0.000 2.167 81 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 81 A C 1.470 178.957 177.584 -0.161 0.000 1.151 81 A CA 0.850 52.748 52.037 -0.232 0.000 0.735 81 A CB -0.255 18.627 19.000 -0.198 0.000 0.802 81 A HN 0.450 nan 8.150 nan 0.000 0.467 82 K N -1.147 119.156 120.400 -0.161 0.000 3.045 82 K HA 0.409 4.729 4.320 -0.000 0.000 0.211 82 K C 0.577 177.026 176.600 -0.251 0.000 1.141 82 K CA 0.291 56.484 56.287 -0.156 0.000 1.036 82 K CB 0.428 32.868 32.500 -0.099 0.000 0.851 82 K HN 0.425 nan 8.250 nan 0.000 0.462 83 G N 0.099 108.781 108.800 -0.197 0.000 2.284 83 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.201 83 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.201 83 G C 0.972 175.787 174.900 -0.141 0.000 0.998 83 G CA -0.144 44.836 45.100 -0.201 0.000 0.651 83 G HN 0.439 nan 8.290 nan 0.000 0.489 84 G N 0.854 109.550 108.800 -0.173 0.000 2.408 84 G HA2 0.095 4.055 3.960 -0.000 0.000 0.217 84 G HA3 0.095 4.055 3.960 -0.000 0.000 0.217 84 G C 1.835 176.679 174.900 -0.093 0.000 1.150 84 G CA 1.281 46.301 45.100 -0.135 0.000 0.776 84 G HN 0.568 nan 8.290 nan 0.000 0.542 85 L N -1.289 119.874 121.223 -0.101 0.000 2.017 85 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 85 L C 2.593 179.436 176.870 -0.045 0.000 1.073 85 L CA 1.344 56.133 54.840 -0.085 0.000 0.745 85 L CB -0.419 41.557 42.059 -0.138 0.000 0.894 85 L HN 0.438 nan 8.230 nan 0.000 0.432 86 W N 1.027 122.209 121.300 -0.196 0.000 2.304 86 W HA -0.305 4.355 4.660 0.000 0.000 0.315 86 W C 2.682 179.053 176.519 -0.246 0.000 1.233 86 W CA 1.941 59.148 57.345 -0.230 0.000 1.261 86 W CB -0.135 29.129 29.460 -0.327 0.000 1.150 86 W HN 0.141 nan 8.180 nan 0.000 0.494 87 Q N -0.359 119.475 119.800 0.056 0.000 2.084 87 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 87 Q C 2.148 177.955 176.000 -0.322 0.000 0.978 87 Q CA 2.155 57.848 55.803 -0.183 0.000 0.844 87 Q CB -0.445 28.155 28.738 -0.230 0.000 0.898 87 Q HN 0.440 nan 8.270 nan 0.000 0.426 88 I N 0.084 120.524 120.570 -0.216 0.000 2.406 88 I HA -0.213 3.957 4.170 -0.000 0.000 0.249 88 I C 2.019 177.995 176.117 -0.235 0.000 1.122 88 I CA 0.772 61.962 61.300 -0.184 0.000 1.431 88 I CB -0.095 37.849 38.000 -0.094 0.000 1.087 88 I HN 0.170 nan 8.210 nan 0.000 0.424 89 I N 0.428 120.841 120.570 -0.261 0.000 2.454 89 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 89 I C 2.371 178.244 176.117 -0.407 0.000 1.156 89 I CA 1.351 62.478 61.300 -0.289 0.000 1.433 89 I CB -0.495 37.379 38.000 -0.211 0.000 1.082 89 I HN 0.239 nan 8.210 nan 0.000 0.432 90 T N 0.914 115.147 114.554 -0.535 0.000 2.857 90 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 90 T C 1.923 176.375 174.700 -0.413 0.000 1.048 90 T CA 1.052 62.817 62.100 -0.559 0.000 1.139 90 T CB -0.114 68.164 68.868 -0.983 0.000 0.874 90 T HN 0.220 nan 8.240 nan 0.000 0.455 91 I N 0.807 121.155 120.570 -0.368 0.000 2.179 91 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 91 I C 2.630 178.527 176.117 -0.368 0.000 1.088 91 I CA 0.879 62.002 61.300 -0.295 0.000 1.357 91 I CB -0.430 37.455 38.000 -0.190 0.000 1.051 91 I HN 0.322 nan 8.210 nan 0.000 0.409 92 C N 0.635 119.740 119.300 -0.324 0.000 2.413 92 C HA -0.177 4.283 4.460 -0.000 0.000 0.276 92 C C 3.200 177.859 174.990 -0.551 0.000 1.236 92 C CA 0.931 59.758 59.018 -0.318 0.000 1.735 92 C CB -1.303 26.295 27.740 -0.237 0.000 2.031 92 C HN 0.615 nan 8.230 nan 0.000 0.474 93 A N 0.410 122.839 122.820 -0.651 0.000 1.865 93 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 93 A C 2.194 178.942 177.584 -1.393 0.000 1.191 93 A CA 2.742 54.122 52.037 -1.094 0.000 0.623 93 A CB -1.335 17.076 19.000 -0.983 0.000 0.826 93 A HN 0.570 nan 8.150 nan 0.000 0.444 94 T N -0.127 113.967 114.554 -0.767 0.000 2.635 94 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 94 T C 2.003 176.384 174.700 -0.532 0.000 1.040 94 T CA 1.772 63.596 62.100 -0.459 0.000 1.156 94 T CB -0.942 67.787 68.868 -0.232 0.000 0.863 94 T HN 0.633 nan 8.240 nan 0.000 0.430 95 G N 1.192 109.516 108.800 -0.793 0.000 2.476 95 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 95 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 95 G C 1.828 176.271 174.900 -0.761 0.000 1.164 95 G CA 1.149 45.459 45.100 -1.316 0.000 0.768 95 G HN 0.619 nan 8.290 nan 0.000 0.560 96 A N 0.399 122.882 122.820 -0.561 0.000 1.873 96 A HA 0.155 4.475 4.320 -0.000 0.000 0.215 96 A C 2.179 179.823 177.584 0.101 0.000 1.186 96 A CA 1.591 53.548 52.037 -0.132 0.000 0.616 96 A CB -0.492 18.356 19.000 -0.253 0.000 0.823 96 A HN 0.254 nan 8.150 nan 0.000 0.442 97 F N -0.072 119.846 119.950 -0.053 0.000 2.146 97 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 97 F C 2.504 178.389 175.800 0.141 0.000 1.096 97 F CA 0.738 58.771 58.000 0.055 0.000 1.275 97 F CB -1.258 37.632 39.000 -0.184 0.000 1.008 97 F HN 0.025 nan 8.300 nan 0.000 0.480 98 V N -0.905 119.109 119.914 0.168 0.000 2.379 98 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 98 V C 2.381 178.548 176.094 0.122 0.000 1.044 98 V CA 1.871 64.222 62.300 0.085 0.000 1.036 98 V CB -0.893 30.924 31.823 -0.011 0.000 0.664 98 V HN 0.279 nan 8.190 nan 0.000 0.453 99 S N -1.162 114.656 115.700 0.197 0.000 2.370 99 S HA -0.239 4.231 4.470 -0.000 0.000 0.226 99 S C 1.624 176.416 174.600 0.321 0.000 1.033 99 S CA 1.600 59.983 58.200 0.306 0.000 1.011 99 S CB -0.411 63.070 63.200 0.468 0.000 0.852 99 S HN 0.771 nan 8.310 nan 0.000 0.457 100 W N 2.192 123.626 121.300 0.223 0.000 2.358 100 W HA -0.157 4.503 4.660 0.000 0.000 0.303 100 W C 2.434 179.089 176.519 0.226 0.000 1.208 100 W CA 1.345 58.830 57.345 0.234 0.000 1.274 100 W CB -0.500 29.133 29.460 0.288 0.000 1.138 100 W HN 0.352 nan 8.180 nan 0.000 0.515 101 A N 0.172 123.301 122.820 0.515 0.000 1.933 101 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 101 A C 1.852 179.473 177.584 0.061 0.000 1.175 101 A CA 1.442 53.702 52.037 0.371 0.000 0.628 101 A CB -0.951 18.239 19.000 0.317 0.000 0.814 101 A HN 0.237 nan 8.150 nan 0.000 0.444 102 L N -0.449 120.709 121.223 -0.109 0.000 2.131 102 L HA 0.033 4.373 4.340 -0.000 0.000 0.206 102 L C 2.441 179.168 176.870 -0.239 0.000 1.087 102 L CA 1.788 56.382 54.840 -0.409 0.000 0.767 102 L CB -0.960 40.442 42.059 -1.095 0.000 0.917 102 L HN 0.556 nan 8.230 nan 0.000 0.441 103 R N -0.014 120.455 120.500 -0.051 0.000 2.081 103 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 103 R C 1.987 178.275 176.300 -0.019 0.000 1.131 103 R CA 1.594 57.741 56.100 0.078 0.000 0.960 103 R CB -0.106 30.204 30.300 0.016 0.000 0.856 103 R HN 0.406 nan 8.270 nan 0.000 0.436 104 E N -0.095 120.043 120.200 -0.102 0.000 2.130 104 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 104 E C 1.979 178.599 176.600 0.033 0.000 0.998 104 E CA 1.669 58.036 56.400 -0.054 0.000 0.806 104 E CB 0.009 29.701 29.700 -0.014 0.000 0.738 104 E HN 0.205 nan 8.360 nan 0.000 0.459 105 V N 1.380 121.308 119.914 0.023 0.000 2.343 105 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 105 V C 2.086 178.244 176.094 0.107 0.000 1.051 105 V CA 1.802 64.126 62.300 0.039 0.000 1.036 105 V CB -0.424 31.308 31.823 -0.151 0.000 0.654 105 V HN 0.246 nan 8.190 nan 0.000 0.451 106 E N -0.112 120.135 120.200 0.079 0.000 2.051 106 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 106 E C 2.214 178.778 176.600 -0.060 0.000 0.991 106 E CA 1.552 58.000 56.400 0.081 0.000 0.799 106 E CB -0.199 29.625 29.700 0.207 0.000 0.748 106 E HN 0.563 nan 8.360 nan 0.000 0.449 107 I N 0.797 121.300 120.570 -0.111 0.000 2.163 107 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 107 I C 2.584 178.670 176.117 -0.051 0.000 1.085 107 I CA 0.788 61.982 61.300 -0.177 0.000 1.347 107 I CB -0.446 37.481 38.000 -0.122 0.000 1.044 107 I HN 0.257 nan 8.210 nan 0.000 0.408 108 C N 0.626 119.955 119.300 0.048 0.000 2.398 108 C HA -0.187 4.273 4.460 -0.000 0.000 0.276 108 C C 2.961 177.985 174.990 0.057 0.000 1.222 108 C CA 1.043 60.113 59.018 0.086 0.000 1.746 108 C CB -1.292 26.598 27.740 0.250 0.000 2.039 108 C HN 0.433 nan 8.230 nan 0.000 0.470 109 R N 0.605 121.177 120.500 0.122 0.000 2.075 109 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 109 R C 2.343 178.668 176.300 0.041 0.000 1.126 109 R CA 1.202 57.362 56.100 0.100 0.000 0.963 109 R CB -0.294 30.096 30.300 0.151 0.000 0.858 109 R HN 0.533 nan 8.270 nan 0.000 0.435 110 K N 0.806 121.208 120.400 0.003 0.000 2.057 110 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 110 K C 1.698 178.330 176.600 0.053 0.000 1.049 110 K CA 1.208 57.500 56.287 0.009 0.000 0.931 110 K CB 0.012 32.468 32.500 -0.073 0.000 0.714 110 K HN 0.161 nan 8.250 nan 0.000 0.440 111 L N -0.173 121.066 121.223 0.027 0.000 2.554 111 L HA 0.066 4.406 4.340 -0.000 0.000 0.226 111 L C 0.970 177.859 176.870 0.031 0.000 1.137 111 L CA 0.503 55.366 54.840 0.037 0.000 0.863 111 L CB 0.010 42.054 42.059 -0.025 0.000 0.985 111 L HN 0.544 nan 8.230 nan 0.000 0.451 112 G N 1.594 110.401 108.800 0.012 0.000 2.198 112 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 112 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 112 G C 0.318 175.184 174.900 -0.057 0.000 1.025 112 G CA 0.746 45.837 45.100 -0.014 0.000 0.769 112 G HN 0.516 nan 8.290 nan 0.000 0.507 113 I N -2.143 118.381 120.570 -0.078 0.000 2.924 113 I HA 0.870 5.040 4.170 -0.000 0.000 0.316 113 I C 1.001 177.016 176.117 -0.169 0.000 1.014 113 I CA -0.859 60.385 61.300 -0.094 0.000 1.106 113 I CB 1.210 39.173 38.000 -0.061 0.000 1.311 113 I HN 0.159 nan 8.210 nan 0.000 0.502 114 G N 1.201 109.947 108.800 -0.091 0.000 2.614 114 G HA2 0.120 4.080 3.960 -0.000 0.000 0.239 114 G HA3 0.120 4.080 3.960 -0.000 0.000 0.239 114 G C -0.503 174.419 174.900 0.036 0.000 1.240 114 G CA -0.286 44.798 45.100 -0.027 0.000 0.842 114 G HN 0.677 nan 8.290 nan 0.000 0.584 115 Y N 0.203 120.562 120.300 0.097 0.000 2.496 115 Y HA 0.126 4.676 4.550 -0.000 0.000 0.313 115 Y C 2.082 178.026 175.900 0.073 0.000 1.184 115 Y CA -0.301 57.833 58.100 0.056 0.000 1.275 115 Y CB -0.525 37.936 38.460 0.001 0.000 1.103 115 Y HN 0.645 nan 8.280 nan 0.000 0.513 116 H N -0.951 118.207 119.070 0.146 0.000 2.387 116 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 116 H C 2.061 177.527 175.328 0.230 0.000 1.090 116 H CA 1.883 58.012 56.048 0.135 0.000 1.332 116 H CB -0.234 29.552 29.762 0.040 0.000 1.386 116 H HN 0.337 nan 8.280 nan 0.000 0.516 117 I N 0.678 121.438 120.570 0.317 0.000 2.133 117 I HA -0.155 4.015 4.170 -0.000 0.000 0.238 117 I C -0.440 175.859 176.117 0.303 0.000 1.074 117 I CA 0.912 62.365 61.300 0.254 0.000 1.342 117 I CB -1.086 37.017 38.000 0.171 0.000 1.053 117 I HN 0.245 nan 8.210 nan 0.000 0.404 118 P HA -0.224 nan 4.420 nan 0.000 0.218 118 P C 1.823 179.327 177.300 0.341 0.000 1.149 118 P CA 1.591 64.890 63.100 0.332 0.000 0.817 118 P CB -0.249 31.586 31.700 0.225 0.000 0.785 119 F N 1.523 121.585 119.950 0.185 0.000 2.126 119 F HA -0.181 4.346 4.527 0.000 0.000 0.299 119 F C 2.318 178.282 175.800 0.274 0.000 1.096 119 F CA 1.959 60.069 58.000 0.184 0.000 1.255 119 F CB -0.753 38.317 39.000 0.116 0.000 0.997 119 F HN -0.080 nan 8.300 nan 0.000 0.479 120 A N -0.150 122.891 122.820 0.368 0.000 1.930 120 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 120 A C 2.085 179.828 177.584 0.265 0.000 1.175 120 A CA 1.349 53.507 52.037 0.201 0.000 0.627 120 A CB -1.505 17.603 19.000 0.179 0.000 0.815 120 A HN 0.520 nan 8.150 nan 0.000 0.443 121 F N 1.435 121.467 119.950 0.135 0.000 2.161 121 F HA -0.094 4.433 4.527 -0.000 0.000 0.300 121 F C 2.428 178.288 175.800 0.101 0.000 1.089 121 F CA 0.701 58.769 58.000 0.113 0.000 1.282 121 F CB -0.773 38.313 39.000 0.143 0.000 1.010 121 F HN 0.249 nan 8.300 nan 0.000 0.485 122 A N -0.339 122.478 122.820 -0.006 0.000 2.024 122 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 122 A C 2.093 179.591 177.584 -0.144 0.000 1.164 122 A CA 1.576 53.505 52.037 -0.180 0.000 0.643 122 A CB -1.467 17.429 19.000 -0.173 0.000 0.806 122 A HN 0.380 nan 8.150 nan 0.000 0.451 123 F N 0.079 119.911 119.950 -0.197 0.000 2.146 123 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 123 F C 2.764 178.523 175.800 -0.069 0.000 1.096 123 F CA 0.867 58.799 58.000 -0.112 0.000 1.275 123 F CB -0.712 38.241 39.000 -0.078 0.000 1.008 123 F HN 0.260 nan 8.300 nan 0.000 0.480 124 A N 0.365 123.253 122.820 0.113 0.000 1.902 124 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 124 A C 2.281 179.806 177.584 -0.098 0.000 1.181 124 A CA 1.681 53.737 52.037 0.032 0.000 0.623 124 A CB -1.110 17.941 19.000 0.084 0.000 0.818 124 A HN 0.374 nan 8.150 nan 0.000 0.443 125 I N -0.731 119.660 120.570 -0.299 0.000 2.163 125 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 125 I C 2.236 178.352 176.117 -0.001 0.000 1.085 125 I CA 0.852 62.018 61.300 -0.224 0.000 1.347 125 I CB -0.356 37.429 38.000 -0.357 0.000 1.044 125 I HN 0.212 nan 8.210 nan 0.000 0.408 126 L N 0.822 122.022 121.223 -0.038 0.000 2.083 126 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 126 L C 2.727 179.645 176.870 0.080 0.000 1.083 126 L CA 2.053 56.913 54.840 0.033 0.000 0.752 126 L CB -1.510 40.514 42.059 -0.059 0.000 0.899 126 L HN 0.208 nan 8.230 nan 0.000 0.433 127 A N -1.451 121.418 122.820 0.082 0.000 1.877 127 A HA -0.302 4.018 4.320 -0.000 0.000 0.216 127 A C 2.314 179.989 177.584 0.152 0.000 1.186 127 A CA 1.680 53.790 52.037 0.121 0.000 0.620 127 A CB -1.057 18.030 19.000 0.144 0.000 0.822 127 A HN 0.484 nan 8.150 nan 0.000 0.443 128 Y N 0.097 120.424 120.300 0.045 0.000 2.114 128 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 128 Y C 1.902 177.838 175.900 0.060 0.000 1.165 128 Y CA 1.965 60.125 58.100 0.100 0.000 1.148 128 Y CB -0.400 38.103 38.460 0.072 0.000 0.972 128 Y HN 0.191 nan 8.280 nan 0.000 0.504 129 L N -0.073 121.050 121.223 -0.165 0.000 2.141 129 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 129 L C 2.420 178.920 176.870 -0.617 0.000 1.094 129 L CA 2.123 56.652 54.840 -0.519 0.000 0.763 129 L CB -1.437 40.291 42.059 -0.551 0.000 0.908 129 L HN 0.286 nan 8.230 nan 0.000 0.437 130 T N -0.443 113.998 114.554 -0.188 0.000 2.708 130 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 130 T C 1.965 176.714 174.700 0.082 0.000 1.037 130 T CA 1.361 63.515 62.100 0.091 0.000 1.146 130 T CB -0.219 68.768 68.868 0.199 0.000 0.865 130 T HN 0.231 nan 8.240 nan 0.000 0.435 131 L N 1.153 122.430 121.223 0.089 0.000 2.156 131 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 131 L C 2.482 179.426 176.870 0.123 0.000 1.095 131 L CA 0.821 55.787 54.840 0.209 0.000 0.770 131 L CB -0.454 41.819 42.059 0.356 0.000 0.914 131 L HN 0.270 nan 8.230 nan 0.000 0.439 132 V N -4.966 114.892 119.914 -0.092 0.000 3.645 132 V HA 0.145 4.265 4.120 -0.000 0.000 0.275 132 V C 1.331 177.496 176.094 0.119 0.000 1.356 132 V CA 0.159 62.434 62.300 -0.041 0.000 1.051 132 V CB 0.743 32.344 31.823 -0.370 0.000 0.828 132 V HN 0.259 nan 8.190 nan 0.000 0.441 133 L N -1.536 119.655 121.223 -0.054 0.000 2.775 133 L HA 0.541 4.881 4.340 -0.000 0.000 0.175 133 L C 1.980 178.891 176.870 0.069 0.000 1.110 133 L CA 1.174 56.030 54.840 0.027 0.000 0.862 133 L CB -0.345 41.555 42.059 -0.265 0.000 1.381 133 L HN 0.072 nan 8.230 nan 0.000 0.499 134 F N 0.871 120.880 119.950 0.099 0.000 2.113 134 F HA 0.020 4.547 4.527 -0.000 0.000 0.297 134 F C 2.829 178.663 175.800 0.056 0.000 1.103 134 F CA 1.748 59.785 58.000 0.061 0.000 1.248 134 F CB -1.051 37.969 39.000 0.033 0.000 0.999 134 F HN 0.096 nan 8.300 nan 0.000 0.475 135 R N 0.421 121.071 120.500 0.251 0.000 2.062 135 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 135 R C -0.528 175.855 176.300 0.139 0.000 1.136 135 R CA 1.488 57.700 56.100 0.187 0.000 0.948 135 R CB -1.460 28.968 30.300 0.214 0.000 0.845 135 R HN 0.128 nan 8.270 nan 0.000 0.430 136 P HA -0.163 nan 4.420 nan 0.000 0.216 136 P C 1.362 178.625 177.300 -0.062 0.000 1.153 136 P CA 1.157 64.337 63.100 0.134 0.000 0.858 136 P CB 0.030 31.849 31.700 0.197 0.000 0.789 137 V N -1.249 118.608 119.914 -0.095 0.000 2.358 137 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 137 V C 2.374 178.432 176.094 -0.060 0.000 1.047 137 V CA 1.833 64.037 62.300 -0.159 0.000 1.035 137 V CB -0.998 30.796 31.823 -0.049 0.000 0.658 137 V HN 0.106 nan 8.190 nan 0.000 0.452 138 M N -1.428 118.178 119.600 0.011 0.000 2.229 138 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 138 M C 2.001 178.289 176.300 -0.020 0.000 1.063 138 M CA 1.823 57.128 55.300 0.009 0.000 1.114 138 M CB -0.210 32.413 32.600 0.039 0.000 1.387 138 M HN 0.280 nan 8.290 nan 0.000 0.420 139 M N -1.338 118.242 119.600 -0.033 0.000 2.502 139 M HA 0.154 4.634 4.480 -0.000 0.000 0.243 139 M C 1.137 177.456 176.300 0.031 0.000 1.130 139 M CA 0.596 55.844 55.300 -0.086 0.000 1.055 139 M CB 0.502 32.902 32.600 -0.334 0.000 1.457 139 M HN 0.515 nan 8.290 nan 0.000 0.488 140 G N 0.905 109.707 108.800 0.004 0.000 2.157 140 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.239 140 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.239 140 G C -0.030 174.826 174.900 -0.072 0.000 0.982 140 G CA -0.024 45.055 45.100 -0.036 0.000 0.650 140 G HN 0.725 nan 8.290 nan 0.000 0.527 141 A N -1.473 121.331 122.820 -0.026 0.000 2.540 141 A HA 0.601 4.921 4.320 -0.000 0.000 0.297 141 A C 0.356 177.849 177.584 -0.151 0.000 1.056 141 A CA 0.184 52.121 52.037 -0.166 0.000 0.700 141 A CB 0.157 19.047 19.000 -0.184 0.000 1.280 141 A HN 0.629 nan 8.150 nan 0.000 0.398 142 W N 1.906 123.184 121.300 -0.037 0.000 2.341 142 W HA -0.072 4.588 4.660 -0.000 0.000 0.283 142 W C 2.079 178.399 176.519 -0.332 0.000 1.215 142 W CA 1.179 58.430 57.345 -0.157 0.000 1.211 142 W CB 0.183 29.531 29.460 -0.187 0.000 1.131 142 W HN 0.898 nan 8.180 nan 0.000 0.552 143 G N -0.709 108.009 108.800 -0.135 0.000 2.498 143 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 143 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 143 G C 0.877 175.663 174.900 -0.189 0.000 1.119 143 G CA 0.587 45.532 45.100 -0.258 0.000 0.766 143 G HN 0.279 nan 8.290 nan 0.000 0.552 144 Y N 1.170 121.516 120.300 0.078 0.000 2.509 144 Y HA 0.359 4.909 4.550 -0.000 0.000 0.293 144 Y C 2.207 178.348 175.900 0.403 0.000 1.133 144 Y CA -0.568 57.672 58.100 0.232 0.000 1.283 144 Y CB -0.487 38.082 38.460 0.181 0.000 1.001 144 Y HN 0.245 nan 8.280 nan 0.000 0.555 145 A N 0.784 123.738 122.820 0.224 0.000 2.366 145 A HA 0.352 4.672 4.320 -0.000 0.000 0.250 145 A C -0.036 177.341 177.584 -0.346 0.000 1.099 145 A CA -0.528 51.508 52.037 -0.002 0.000 0.794 145 A CB -0.463 18.446 19.000 -0.151 0.000 1.056 145 A HN 0.283 nan 8.150 nan 0.000 0.499 146 F N -0.290 119.138 119.950 -0.871 0.000 2.371 146 F HA 0.681 5.208 4.527 -0.000 0.000 0.329 146 F C -2.378 173.144 175.800 -0.463 0.000 1.107 146 F CA -3.148 54.109 58.000 -1.239 0.000 1.137 146 F CB 0.082 38.208 39.000 -1.457 0.000 1.214 146 F HN 0.275 nan 8.300 nan 0.000 0.536 147 P HA 0.129 nan 4.420 nan 0.000 0.281 147 P C -1.583 175.738 177.300 0.034 0.000 1.249 147 P CA -0.283 62.685 63.100 -0.219 0.000 0.810 147 P CB 0.669 32.249 31.700 -0.199 0.000 1.008 148 Y N 0.708 121.033 120.300 0.042 0.000 2.691 148 Y HA 0.592 5.142 4.550 -0.000 0.000 0.338 148 Y C 1.293 177.153 175.900 -0.066 0.000 1.148 148 Y CA -0.477 57.624 58.100 0.001 0.000 1.430 148 Y CB -0.123 38.299 38.460 -0.064 0.000 1.303 148 Y HN 0.487 nan 8.280 nan 0.000 0.499 149 G N 1.085 109.959 108.800 0.123 0.000 2.732 149 G HA2 0.389 4.349 3.960 -0.000 0.000 0.296 149 G HA3 0.389 4.349 3.960 -0.000 0.000 0.296 149 G C 0.083 175.059 174.900 0.127 0.000 1.448 149 G CA -0.753 44.389 45.100 0.071 0.000 0.911 149 G HN 0.449 nan 8.290 nan 0.000 0.528 150 I N -0.426 120.186 120.570 0.070 0.000 2.142 150 I HA -0.096 4.074 4.170 -0.000 0.000 0.240 150 I C 2.087 178.171 176.117 -0.056 0.000 1.078 150 I CA 1.542 62.815 61.300 -0.045 0.000 1.343 150 I CB 0.041 37.937 38.000 -0.174 0.000 1.046 150 I HN 0.661 nan 8.210 nan 0.000 0.405 151 W N 0.130 121.542 121.300 0.188 0.000 2.539 151 W HA -0.095 4.565 4.660 0.000 0.000 0.281 151 W C 2.903 179.519 176.519 0.163 0.000 1.220 151 W CA 1.199 58.634 57.345 0.150 0.000 1.332 151 W CB -0.701 28.825 29.460 0.110 0.000 1.095 151 W HN 0.129 nan 8.180 nan 0.000 0.571 152 T N -1.996 112.778 114.554 0.367 0.000 2.833 152 T HA -0.313 4.037 4.350 -0.000 0.000 0.269 152 T C 1.757 176.655 174.700 0.330 0.000 1.054 152 T CA 1.672 63.955 62.100 0.306 0.000 1.135 152 T CB -0.894 68.085 68.868 0.185 0.000 0.869 152 T HN 0.372 nan 8.240 nan 0.000 0.466 153 H N 1.250 120.436 119.070 0.193 0.000 2.421 153 H HA 0.020 4.576 4.556 -0.000 0.000 0.298 153 H C 1.919 177.382 175.328 0.225 0.000 1.087 153 H CA 1.067 57.238 56.048 0.205 0.000 1.330 153 H CB -0.632 29.224 29.762 0.157 0.000 1.388 153 H HN 0.321 nan 8.280 nan 0.000 0.526 154 L N 1.674 122.840 121.223 -0.094 0.000 2.109 154 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 154 L C 2.154 179.111 176.870 0.145 0.000 1.086 154 L CA 1.432 56.236 54.840 -0.060 0.000 0.760 154 L CB -0.603 41.449 42.059 -0.011 0.000 0.910 154 L HN 0.163 nan 8.230 nan 0.000 0.437 155 D N -1.504 119.037 120.400 0.235 0.000 2.104 155 D HA -0.289 4.351 4.640 -0.000 0.000 0.194 155 D C 1.925 178.378 176.300 0.254 0.000 0.994 155 D CA 1.284 55.425 54.000 0.236 0.000 0.830 155 D CB -0.393 40.559 40.800 0.255 0.000 0.959 155 D HN 0.475 nan 8.370 nan 0.000 0.452 156 W N 1.413 122.787 121.300 0.122 0.000 2.363 156 W HA -0.196 4.464 4.660 -0.000 0.000 0.296 156 W C 2.069 178.627 176.519 0.065 0.000 1.212 156 W CA 1.109 58.530 57.345 0.126 0.000 1.260 156 W CB -0.127 29.453 29.460 0.199 0.000 1.131 156 W HN -0.239 nan 8.180 nan 0.000 0.530 157 V N -0.180 119.925 119.914 0.318 0.000 2.307 157 V HA -0.310 3.810 4.120 -0.000 0.000 0.245 157 V C 2.448 178.456 176.094 -0.144 0.000 1.045 157 V CA 2.160 64.489 62.300 0.049 0.000 1.024 157 V CB -1.293 30.578 31.823 0.081 0.000 0.651 157 V HN 0.248 nan 8.190 nan 0.000 0.449 158 S N 0.055 115.747 115.700 -0.013 0.000 2.353 158 S HA -0.248 4.222 4.470 -0.000 0.000 0.222 158 S C 1.819 176.449 174.600 0.050 0.000 1.035 158 S CA 2.374 60.600 58.200 0.043 0.000 1.025 158 S CB -0.549 62.746 63.200 0.159 0.000 0.902 158 S HN 0.749 nan 8.310 nan 0.000 0.440 159 N N -0.330 118.373 118.700 0.006 0.000 2.120 159 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 159 N C 1.718 177.142 175.510 -0.143 0.000 1.024 159 N CA 1.675 54.714 53.050 -0.019 0.000 0.852 159 N CB -0.268 38.209 38.487 -0.017 0.000 1.003 159 N HN 0.334 nan 8.380 nan 0.000 0.424 160 T N -0.113 114.214 114.554 -0.378 0.000 2.708 160 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 160 T C 2.019 176.563 174.700 -0.261 0.000 1.037 160 T CA 1.354 63.183 62.100 -0.451 0.000 1.146 160 T CB -0.732 67.534 68.868 -1.004 0.000 0.865 160 T HN 0.422 nan 8.240 nan 0.000 0.435 161 G N 0.004 108.554 108.800 -0.417 0.000 2.421 161 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 161 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 161 G C 1.219 176.083 174.900 -0.060 0.000 1.171 161 G CA 0.468 45.287 45.100 -0.469 0.000 0.775 161 G HN 0.470 nan 8.290 nan 0.000 0.543 162 Y N 1.437 121.740 120.300 0.004 0.000 2.421 162 Y HA -0.017 4.533 4.550 0.000 0.000 0.292 162 Y C 3.177 179.068 175.900 -0.016 0.000 1.136 162 Y CA 1.173 59.294 58.100 0.035 0.000 1.255 162 Y CB -0.680 37.779 38.460 -0.002 0.000 0.991 162 Y HN 0.103 nan 8.280 nan 0.000 0.552 163 T N -0.783 113.759 114.554 -0.021 0.000 2.896 163 T HA -0.247 4.103 4.350 -0.000 0.000 0.270 163 T C 0.356 174.717 174.700 -0.566 0.000 1.104 163 T CA 1.632 63.520 62.100 -0.354 0.000 1.115 163 T CB -0.467 68.044 68.868 -0.594 0.000 0.843 163 T HN 0.420 nan 8.240 nan 0.000 0.523 164 Y N -0.039 120.406 120.300 0.242 0.000 2.706 164 Y HA 0.481 5.031 4.550 -0.000 0.000 0.255 164 Y C 1.441 177.547 175.900 0.343 0.000 1.163 164 Y CA -0.357 57.928 58.100 0.309 0.000 1.174 164 Y CB 0.226 38.982 38.460 0.492 0.000 1.200 164 Y HN 0.287 nan 8.280 nan 0.000 0.544 165 G N 1.276 110.288 108.800 0.353 0.000 2.512 165 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.240 165 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.240 165 G C -0.559 174.558 174.900 0.361 0.000 1.246 165 G CA -0.424 44.883 45.100 0.345 0.000 0.919 165 G HN 0.327 nan 8.290 nan 0.000 0.577 166 N N 0.976 119.880 118.700 0.341 0.000 2.405 166 N HA 0.352 5.092 4.740 -0.000 0.000 0.260 166 N C 0.892 176.571 175.510 0.281 0.000 1.152 166 N CA -0.113 53.081 53.050 0.241 0.000 0.948 166 N CB 0.190 38.873 38.487 0.326 0.000 1.111 166 N HN 0.479 nan 8.380 nan 0.000 0.485 167 F N 3.264 123.140 119.950 -0.124 0.000 2.502 167 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 167 F C 1.699 177.327 175.800 -0.287 0.000 1.111 167 F CA 0.773 58.669 58.000 -0.174 0.000 1.445 167 F CB 0.054 38.836 39.000 -0.362 0.000 1.081 167 F HN 0.748 nan 8.300 nan 0.000 0.558 168 H N -2.052 116.959 119.070 -0.098 0.000 2.431 168 H HA -0.273 4.283 4.556 -0.000 0.000 0.297 168 H C 1.288 176.436 175.328 -0.299 0.000 1.115 168 H CA 1.737 57.680 56.048 -0.175 0.000 1.277 168 H CB -0.201 29.417 29.762 -0.241 0.000 1.372 168 H HN 0.348 nan 8.280 nan 0.000 0.516 169 Y N 0.277 120.580 120.300 0.006 0.000 2.546 169 Y HA -0.036 4.514 4.550 -0.000 0.000 0.287 169 Y C 0.867 176.711 175.900 -0.093 0.000 1.158 169 Y CA -0.162 58.006 58.100 0.112 0.000 1.307 169 Y CB -0.111 38.532 38.460 0.305 0.000 1.036 169 Y HN 0.165 nan 8.280 nan 0.000 0.532 170 N N 2.987 121.221 118.700 -0.777 0.000 2.414 170 N HA -0.060 4.680 4.740 -0.000 0.000 0.268 170 N C -1.680 173.288 175.510 -0.903 0.000 1.286 170 N CA -0.797 51.179 53.050 -1.790 0.000 0.896 170 N CB 0.831 37.983 38.487 -2.226 0.000 1.093 170 N HN -0.005 nan 8.380 nan 0.000 0.480 171 P HA -0.159 nan 4.420 nan 0.000 0.217 171 P C 0.762 177.822 177.300 -0.400 0.000 1.150 171 P CA 1.039 63.842 63.100 -0.495 0.000 0.832 171 P CB 0.087 31.230 31.700 -0.928 0.000 0.787 172 A N -0.020 122.515 122.820 -0.476 0.000 1.933 172 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 172 A C 2.443 179.962 177.584 -0.110 0.000 1.175 172 A CA 1.414 53.331 52.037 -0.200 0.000 0.628 172 A CB -2.068 16.864 19.000 -0.112 0.000 0.814 172 A HN 0.222 nan 8.150 nan 0.000 0.444 173 H N -0.696 118.187 119.070 -0.311 0.000 2.387 173 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 173 H C 1.983 177.215 175.328 -0.161 0.000 1.099 173 H CA 2.096 58.032 56.048 -0.186 0.000 1.315 173 H CB -0.095 29.481 29.762 -0.309 0.000 1.380 173 H HN 0.481 nan 8.280 nan 0.000 0.513 174 M N -0.190 119.327 119.600 -0.138 0.000 2.132 174 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 174 M C 2.524 178.679 176.300 -0.242 0.000 1.065 174 M CA 1.196 56.384 55.300 -0.186 0.000 1.122 174 M CB -0.002 32.515 32.600 -0.138 0.000 1.365 174 M HN 0.211 nan 8.290 nan 0.000 0.411 175 I N -0.152 120.264 120.570 -0.258 0.000 2.252 175 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 175 I C 2.680 178.687 176.117 -0.182 0.000 1.102 175 I CA 1.088 62.174 61.300 -0.357 0.000 1.385 175 I CB -0.587 37.035 38.000 -0.630 0.000 1.064 175 I HN 0.241 nan 8.210 nan 0.000 0.414 176 A N 1.324 124.128 122.820 -0.027 0.000 1.865 176 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 176 A C 2.316 179.955 177.584 0.093 0.000 1.191 176 A CA 1.722 53.848 52.037 0.148 0.000 0.623 176 A CB -0.964 18.147 19.000 0.185 0.000 0.826 176 A HN 0.386 nan 8.150 nan 0.000 0.444 177 I N -0.201 120.284 120.570 -0.142 0.000 2.264 177 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 177 I C 2.629 178.451 176.117 -0.492 0.000 1.111 177 I CA 1.464 62.539 61.300 -0.375 0.000 1.382 177 I CB -0.284 37.347 38.000 -0.616 0.000 1.060 177 I HN 0.259 nan 8.210 nan 0.000 0.418 178 S N 0.464 115.953 115.700 -0.350 0.000 2.368 178 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 178 S C 1.797 176.263 174.600 -0.224 0.000 1.029 178 S CA 1.293 59.302 58.200 -0.318 0.000 0.988 178 S CB -0.280 62.673 63.200 -0.413 0.000 0.838 178 S HN 0.255 nan 8.310 nan 0.000 0.462 179 F N 0.887 120.765 119.950 -0.119 0.000 2.102 179 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 179 F C 1.890 177.639 175.800 -0.086 0.000 1.105 179 F CA 0.654 58.589 58.000 -0.110 0.000 1.239 179 F CB -0.873 38.038 39.000 -0.147 0.000 0.991 179 F HN 0.130 nan 8.300 nan 0.000 0.474 180 F N -0.699 119.332 119.950 0.135 0.000 2.091 180 F HA -0.263 4.264 4.527 0.000 0.000 0.299 180 F C 2.344 178.295 175.800 0.251 0.000 1.103 180 F CA 1.368 59.442 58.000 0.123 0.000 1.228 180 F CB -1.110 37.904 39.000 0.023 0.000 0.984 180 F HN -0.112 nan 8.300 nan 0.000 0.477 181 F N -0.019 120.057 119.950 0.211 0.000 2.186 181 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 181 F C 2.595 178.442 175.800 0.079 0.000 1.090 181 F CA 1.439 59.504 58.000 0.108 0.000 1.307 181 F CB -1.902 37.123 39.000 0.042 0.000 1.019 181 F HN -0.086 nan 8.300 nan 0.000 0.489 182 T N -0.384 114.325 114.554 0.259 0.000 2.857 182 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 182 T C 2.031 176.824 174.700 0.155 0.000 1.048 182 T CA 1.066 63.261 62.100 0.157 0.000 1.139 182 T CB -0.370 68.548 68.868 0.083 0.000 0.874 182 T HN 0.276 nan 8.240 nan 0.000 0.455 183 N N 1.347 120.153 118.700 0.178 0.000 2.069 183 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 183 N C 2.088 177.681 175.510 0.139 0.000 1.031 183 N CA 1.565 54.700 53.050 0.141 0.000 0.852 183 N CB -0.173 38.392 38.487 0.129 0.000 1.018 183 N HN 0.387 nan 8.380 nan 0.000 0.423 184 A N 1.180 124.107 122.820 0.179 0.000 1.969 184 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 184 A C 2.135 179.783 177.584 0.106 0.000 1.169 184 A CA 0.696 52.818 52.037 0.143 0.000 0.635 184 A CB -0.581 18.511 19.000 0.154 0.000 0.810 184 A HN 0.379 nan 8.150 nan 0.000 0.445 185 L N 0.041 121.330 121.223 0.109 0.000 1.994 185 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 185 L C 2.587 179.517 176.870 0.100 0.000 1.071 185 L CA 2.448 57.345 54.840 0.095 0.000 0.745 185 L CB -1.147 40.971 42.059 0.097 0.000 0.892 185 L HN 0.317 nan 8.230 nan 0.000 0.431 186 A N -0.770 122.105 122.820 0.091 0.000 1.898 186 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 186 A C 2.263 179.885 177.584 0.063 0.000 1.181 186 A CA 1.742 53.816 52.037 0.062 0.000 0.620 186 A CB -1.022 17.998 19.000 0.034 0.000 0.819 186 A HN 0.490 nan 8.150 nan 0.000 0.442 187 L N -0.068 121.198 121.223 0.072 0.000 2.012 187 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 187 L C 2.778 179.701 176.870 0.089 0.000 1.073 187 L CA 2.271 57.162 54.840 0.085 0.000 0.748 187 L CB -0.793 41.316 42.059 0.085 0.000 0.891 187 L HN 0.376 nan 8.230 nan 0.000 0.431 188 A N -0.753 122.115 122.820 0.080 0.000 1.883 188 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 188 A C 2.262 179.894 177.584 0.080 0.000 1.186 188 A CA 2.218 54.297 52.037 0.071 0.000 0.624 188 A CB -0.929 18.112 19.000 0.069 0.000 0.822 188 A HN 0.505 nan 8.150 nan 0.000 0.444 189 L N -1.975 119.313 121.223 0.109 0.000 2.027 189 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 189 L C 2.671 179.588 176.870 0.077 0.000 1.074 189 L CA 1.741 56.667 54.840 0.143 0.000 0.745 189 L CB -0.758 41.420 42.059 0.198 0.000 0.898 189 L HN 0.623 nan 8.230 nan 0.000 0.433 190 H N 0.235 119.271 119.070 -0.057 0.000 2.290 190 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 190 H C 2.083 177.379 175.328 -0.054 0.000 1.087 190 H CA 1.757 57.742 56.048 -0.105 0.000 1.291 190 H CB -0.502 29.159 29.762 -0.168 0.000 1.369 190 H HN 0.218 nan 8.280 nan 0.000 0.492 191 G N -0.093 108.666 108.800 -0.068 0.000 2.491 191 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 191 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 191 G C 1.910 176.740 174.900 -0.117 0.000 1.180 191 G CA 1.424 46.461 45.100 -0.106 0.000 0.774 191 G HN 0.647 nan 8.290 nan 0.000 0.562 192 A N -0.155 122.629 122.820 -0.059 0.000 1.968 192 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 192 A C 2.333 179.852 177.584 -0.108 0.000 1.169 192 A CA 1.556 53.558 52.037 -0.058 0.000 0.638 192 A CB -0.338 18.659 19.000 -0.005 0.000 0.812 192 A HN 0.385 nan 8.150 nan 0.000 0.446 193 L N 0.007 121.169 121.223 -0.103 0.000 1.973 193 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 193 L C 2.464 179.240 176.870 -0.157 0.000 1.073 193 L CA 2.023 56.788 54.840 -0.124 0.000 0.746 193 L CB -0.747 41.288 42.059 -0.041 0.000 0.891 193 L HN 0.164 nan 8.230 nan 0.000 0.433 194 V N -0.099 119.691 119.914 -0.205 0.000 2.324 194 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 194 V C 2.589 178.600 176.094 -0.137 0.000 1.060 194 V CA 2.222 64.411 62.300 -0.185 0.000 1.042 194 V CB -0.695 30.960 31.823 -0.280 0.000 0.650 194 V HN 0.450 nan 8.190 nan 0.000 0.450 195 L N 0.714 121.855 121.223 -0.136 0.000 2.093 195 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 195 L C 2.710 179.516 176.870 -0.106 0.000 1.085 195 L CA 1.687 56.465 54.840 -0.103 0.000 0.755 195 L CB -0.725 41.283 42.059 -0.085 0.000 0.904 195 L HN 0.568 nan 8.230 nan 0.000 0.435 196 S N 0.020 115.639 115.700 -0.135 0.000 2.419 196 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 196 S C 2.020 176.532 174.600 -0.147 0.000 1.016 196 S CA 0.832 58.938 58.200 -0.157 0.000 0.974 196 S CB -0.185 62.867 63.200 -0.246 0.000 0.786 196 S HN 0.349 nan 8.310 nan 0.000 0.492 197 A N 1.521 124.261 122.820 -0.132 0.000 1.903 197 A HA 0.626 4.946 4.320 -0.000 0.000 0.213 197 A C 2.436 179.958 177.584 -0.103 0.000 1.185 197 A CA 1.010 52.977 52.037 -0.115 0.000 0.628 197 A CB -1.186 17.767 19.000 -0.078 0.000 0.830 197 A HN 0.821 nan 8.150 nan 0.000 0.446 198 A N -0.302 122.466 122.820 -0.086 0.000 2.067 198 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 198 A C 0.810 178.354 177.584 -0.067 0.000 1.156 198 A CA 0.680 52.675 52.037 -0.070 0.000 0.683 198 A CB -0.159 18.805 19.000 -0.060 0.000 0.808 198 A HN 0.490 nan 8.150 nan 0.000 0.455 199 N N 0.967 119.623 118.700 -0.073 0.000 2.844 199 N HA 0.243 4.983 4.740 -0.000 0.000 0.268 199 N C -2.970 172.497 175.510 -0.071 0.000 1.574 199 N CA -0.846 52.166 53.050 -0.064 0.000 0.838 199 N CB 1.364 39.818 38.487 -0.054 0.000 1.177 199 N HN 0.331 nan 8.380 nan 0.000 0.495 200 P HA 0.140 nan 4.420 nan 0.000 0.297 200 P C 0.029 177.293 177.300 -0.059 0.000 1.303 200 P CA -0.251 62.800 63.100 -0.082 0.000 0.753 200 P CB 1.217 32.858 31.700 -0.099 0.000 1.281 201 E N -0.225 119.945 120.200 -0.051 0.000 2.442 201 E HA -0.039 4.311 4.350 -0.000 0.000 0.262 201 E C 0.382 176.964 176.600 -0.031 0.000 1.004 201 E CA 0.150 56.529 56.400 -0.035 0.000 0.928 201 E CB 0.176 29.861 29.700 -0.025 0.000 0.937 201 E HN 0.232 nan 8.360 nan 0.000 0.446 202 K N 1.048 121.433 120.400 -0.024 0.000 2.477 202 K HA -0.164 4.156 4.320 -0.000 0.000 0.275 202 K C 0.882 177.470 176.600 -0.019 0.000 1.054 202 K CA 1.169 57.444 56.287 -0.021 0.000 1.135 202 K CB -0.164 32.327 32.500 -0.016 0.000 0.854 202 K HN 0.783 nan 8.250 nan 0.000 0.484 203 G N 3.111 111.898 108.800 -0.020 0.000 2.225 203 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 203 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 203 G C -0.100 174.787 174.900 -0.022 0.000 0.988 203 G CA 0.325 45.414 45.100 -0.018 0.000 0.625 203 G HN 0.585 nan 8.290 nan 0.000 0.527 204 K N 1.016 121.398 120.400 -0.029 0.000 2.107 204 K HA 0.453 4.773 4.320 -0.000 0.000 0.251 204 K C 0.375 176.948 176.600 -0.046 0.000 1.012 204 K CA -0.412 55.853 56.287 -0.037 0.000 0.920 204 K CB 0.797 33.270 32.500 -0.045 0.000 1.033 204 K HN 0.452 nan 8.250 nan 0.000 0.478 205 E N 1.253 121.423 120.200 -0.050 0.000 2.373 205 E HA 0.069 4.419 4.350 -0.000 0.000 0.263 205 E C -0.133 176.415 176.600 -0.086 0.000 1.073 205 E CA -0.224 56.144 56.400 -0.054 0.000 0.894 205 E CB 0.492 30.168 29.700 -0.041 0.000 1.008 205 E HN 0.280 nan 8.360 nan 0.000 0.420 206 M N 2.073 121.628 119.600 -0.076 0.000 2.240 206 M HA -0.083 4.397 4.480 -0.000 0.000 0.346 206 M C 0.458 176.669 176.300 -0.149 0.000 1.236 206 M CA 0.797 56.041 55.300 -0.094 0.000 0.986 206 M CB 0.120 32.683 32.600 -0.062 0.000 1.786 206 M HN 0.331 nan 8.290 nan 0.000 0.457 207 R N 0.963 121.329 120.500 -0.223 0.000 2.649 207 R HA 0.339 4.679 4.340 -0.000 0.000 0.270 207 R C 0.206 176.434 176.300 -0.120 0.000 1.105 207 R CA 0.025 55.882 56.100 -0.405 0.000 1.193 207 R CB 0.684 30.673 30.300 -0.518 0.000 1.120 207 R HN 0.749 nan 8.270 nan 0.000 0.561 208 T N -2.052 112.572 114.554 0.116 0.000 2.948 208 T HA 0.364 4.714 4.350 -0.000 0.000 0.285 208 T C -1.881 172.917 174.700 0.163 0.000 1.019 208 T CA -1.866 60.342 62.100 0.180 0.000 1.013 208 T CB 1.521 70.530 68.868 0.235 0.000 1.117 208 T HN 0.315 nan 8.240 nan 0.000 0.533 209 P HA -0.117 nan 4.420 nan 0.000 0.216 209 P C 0.673 178.019 177.300 0.077 0.000 1.150 209 P CA 1.292 64.436 63.100 0.073 0.000 0.843 209 P CB -0.141 31.587 31.700 0.046 0.000 0.787 210 D N -0.686 119.751 120.400 0.062 0.000 2.116 210 D HA -0.205 4.435 4.640 -0.000 0.000 0.193 210 D C 1.871 178.164 176.300 -0.012 0.000 0.998 210 D CA 1.440 55.439 54.000 -0.002 0.000 0.836 210 D CB -1.409 39.352 40.800 -0.065 0.000 0.951 210 D HN 0.373 nan 8.370 nan 0.000 0.449 211 H N 0.367 119.461 119.070 0.040 0.000 2.421 211 H HA -0.004 4.552 4.556 -0.000 0.000 0.298 211 H C 1.924 177.314 175.328 0.104 0.000 1.087 211 H CA 1.310 57.395 56.048 0.061 0.000 1.330 211 H CB 0.045 29.828 29.762 0.035 0.000 1.388 211 H HN 0.311 nan 8.280 nan 0.000 0.526 212 E N 0.107 120.427 120.200 0.199 0.000 2.046 212 E HA -0.136 4.213 4.350 -0.000 0.000 0.190 212 E C 1.559 178.286 176.600 0.212 0.000 0.982 212 E CA 0.983 57.494 56.400 0.184 0.000 0.800 212 E CB 0.119 29.879 29.700 0.099 0.000 0.756 212 E HN 0.463 nan 8.360 nan 0.000 0.449 213 D N 0.368 120.839 120.400 0.117 0.000 2.104 213 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 213 D C 2.010 178.376 176.300 0.111 0.000 0.994 213 D CA 1.475 55.520 54.000 0.076 0.000 0.830 213 D CB -0.489 40.317 40.800 0.011 0.000 0.959 213 D HN 0.095 nan 8.370 nan 0.000 0.452 214 T N 0.527 115.143 114.554 0.104 0.000 2.746 214 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 214 T C 1.726 176.503 174.700 0.127 0.000 1.039 214 T CA 0.865 63.013 62.100 0.079 0.000 1.142 214 T CB -0.492 68.397 68.868 0.036 0.000 0.866 214 T HN 0.158 nan 8.240 nan 0.000 0.444 215 F N 0.846 120.846 119.950 0.082 0.000 2.102 215 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 215 F C 1.818 177.653 175.800 0.058 0.000 1.105 215 F CA 1.043 59.091 58.000 0.079 0.000 1.239 215 F CB -0.476 38.597 39.000 0.122 0.000 0.991 215 F HN 0.090 nan 8.300 nan 0.000 0.474 216 F N 0.821 120.753 119.950 -0.031 0.000 2.259 216 F HA 0.016 4.543 4.527 0.000 0.000 0.298 216 F C 2.484 178.191 175.800 -0.154 0.000 1.088 216 F CA 1.219 59.134 58.000 -0.142 0.000 1.358 216 F CB -0.378 38.644 39.000 0.037 0.000 1.040 216 F HN -0.183 nan 8.300 nan 0.000 0.505 217 R N -0.031 120.483 120.500 0.023 0.000 2.066 217 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 217 R C 1.819 178.060 176.300 -0.097 0.000 1.131 217 R CA 1.605 57.695 56.100 -0.017 0.000 0.955 217 R CB -0.548 29.753 30.300 0.002 0.000 0.851 217 R HN 0.157 nan 8.270 nan 0.000 0.432 218 D N 0.723 121.038 120.400 -0.142 0.000 2.116 218 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 218 D C 1.782 177.922 176.300 -0.266 0.000 0.998 218 D CA 1.055 54.950 54.000 -0.176 0.000 0.836 218 D CB -0.147 40.551 40.800 -0.170 0.000 0.951 218 D HN 0.042 nan 8.370 nan 0.000 0.449 219 L N 0.013 120.956 121.223 -0.467 0.000 2.044 219 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 219 L C 1.925 178.581 176.870 -0.356 0.000 1.075 219 L CA 1.396 55.911 54.840 -0.541 0.000 0.747 219 L CB 0.030 41.508 42.059 -0.968 0.000 0.903 219 L HN 0.102 nan 8.230 nan 0.000 0.435 220 V N -4.860 114.873 119.914 -0.303 0.000 3.398 220 V HA 0.591 4.711 4.120 -0.000 0.000 0.298 220 V C 1.115 177.199 176.094 -0.017 0.000 1.496 220 V CA 0.273 62.489 62.300 -0.140 0.000 1.044 220 V CB -0.079 31.683 31.823 -0.101 0.000 0.880 220 V HN 0.516 nan 8.190 nan 0.000 0.443 221 G N -0.103 108.690 108.800 -0.011 0.000 2.143 221 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.249 221 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.249 221 G C -0.382 174.623 174.900 0.175 0.000 0.981 221 G CA 0.654 45.786 45.100 0.052 0.000 0.665 221 G HN 1.408 nan 8.290 nan 0.000 0.528 222 Y N -0.065 120.269 120.300 0.056 0.000 2.581 222 Y HA 0.657 5.207 4.550 -0.000 0.000 0.337 222 Y C -0.792 175.213 175.900 0.176 0.000 1.108 222 Y CA -0.734 57.422 58.100 0.092 0.000 1.033 222 Y CB 1.883 40.392 38.460 0.080 0.000 1.318 222 Y HN 0.661 nan 8.280 nan 0.000 0.459 223 S N 5.712 120.931 115.700 -0.801 0.000 2.614 223 S HA 0.394 4.864 4.470 -0.000 0.000 0.288 223 S C 0.064 174.091 174.600 -0.954 0.000 1.137 223 S CA -0.652 57.211 58.200 -0.563 0.000 0.992 223 S CB 1.047 64.123 63.200 -0.205 0.000 1.026 223 S HN 0.887 nan 8.310 nan 0.000 0.486 224 I N 4.257 124.501 120.570 -0.543 0.000 2.546 224 I HA 0.258 4.428 4.170 -0.000 0.000 0.255 224 I C 1.077 177.094 176.117 -0.166 0.000 1.163 224 I CA 1.608 62.755 61.300 -0.255 0.000 1.457 224 I CB -0.332 37.676 38.000 0.012 0.000 1.092 224 I HN 1.068 nan 8.210 nan 0.000 0.434 225 G N -0.305 108.395 108.800 -0.166 0.000 2.710 225 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.668 225 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.668 225 G C 0.431 175.307 174.900 -0.040 0.000 1.320 225 G CA -0.036 45.014 45.100 -0.083 0.000 0.860 225 G HN 0.291 nan 8.290 nan 0.000 0.538 226 T N -1.778 112.783 114.554 0.012 0.000 2.937 226 T HA 0.151 4.501 4.350 -0.000 0.000 0.260 226 T C 2.472 177.251 174.700 0.132 0.000 1.051 226 T CA 1.942 64.093 62.100 0.085 0.000 1.141 226 T CB -0.099 68.828 68.868 0.099 0.000 0.879 226 T HN 1.112 nan 8.240 nan 0.000 0.459 227 L N 2.415 123.674 121.223 0.061 0.000 2.005 227 L HA 0.277 4.617 4.340 -0.000 0.000 0.207 227 L C 2.757 179.646 176.870 0.033 0.000 1.072 227 L CA 2.121 56.989 54.840 0.047 0.000 0.744 227 L CB -1.324 40.740 42.059 0.009 0.000 0.895 227 L HN 0.383 nan 8.230 nan 0.000 0.433 228 G N -0.341 108.460 108.800 0.003 0.000 2.469 228 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.219 228 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.219 228 G C 1.615 176.478 174.900 -0.061 0.000 1.150 228 G CA 1.127 46.219 45.100 -0.012 0.000 0.763 228 G HN 0.419 nan 8.290 nan 0.000 0.561 229 I N 0.548 121.038 120.570 -0.134 0.000 2.361 229 I HA -0.060 4.110 4.170 -0.000 0.000 0.251 229 I C 2.377 178.246 176.117 -0.413 0.000 1.133 229 I CA 1.125 62.248 61.300 -0.294 0.000 1.413 229 I CB -0.451 37.304 38.000 -0.409 0.000 1.073 229 I HN 0.300 nan 8.210 nan 0.000 0.424 230 H N -0.665 118.266 119.070 -0.231 0.000 2.436 230 H HA 0.083 4.639 4.556 0.000 0.000 0.294 230 H C 2.348 177.599 175.328 -0.127 0.000 1.048 230 H CA 1.084 57.004 56.048 -0.212 0.000 1.353 230 H CB -0.081 29.570 29.762 -0.185 0.000 1.414 230 H HN 0.188 nan 8.280 nan 0.000 0.536 231 R N -0.057 120.439 120.500 -0.005 0.000 2.081 231 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 231 R C 1.964 178.246 176.300 -0.031 0.000 1.131 231 R CA 1.141 57.233 56.100 -0.012 0.000 0.960 231 R CB -0.278 30.019 30.300 -0.004 0.000 0.856 231 R HN 0.191 nan 8.270 nan 0.000 0.436 232 L N 0.003 121.196 121.223 -0.049 0.000 2.005 232 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 232 L C 2.145 178.988 176.870 -0.044 0.000 1.072 232 L CA 2.225 57.044 54.840 -0.036 0.000 0.744 232 L CB -1.040 40.998 42.059 -0.037 0.000 0.895 232 L HN 0.192 nan 8.230 nan 0.000 0.433 233 G N -0.482 108.267 108.800 -0.085 0.000 2.442 233 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 233 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 233 G C 1.589 176.458 174.900 -0.052 0.000 1.141 233 G CA 0.988 46.048 45.100 -0.066 0.000 0.763 233 G HN 0.406 nan 8.290 nan 0.000 0.554 234 L N 0.229 121.422 121.223 -0.050 0.000 2.017 234 L HA 0.070 4.409 4.340 -0.000 0.000 0.208 234 L C 2.583 179.386 176.870 -0.111 0.000 1.073 234 L CA 1.772 56.580 54.840 -0.053 0.000 0.745 234 L CB -0.581 41.469 42.059 -0.015 0.000 0.894 234 L HN 0.230 nan 8.230 nan 0.000 0.432 235 L N -1.347 119.816 121.223 -0.100 0.000 2.056 235 L HA -0.168 4.171 4.340 -0.000 0.000 0.207 235 L C 2.304 179.047 176.870 -0.212 0.000 1.078 235 L CA 1.591 56.344 54.840 -0.145 0.000 0.749 235 L CB -0.327 41.685 42.059 -0.078 0.000 0.901 235 L HN 0.274 nan 8.230 nan 0.000 0.433 236 L N -0.734 120.425 121.223 -0.106 0.000 2.027 236 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 236 L C 2.778 179.546 176.870 -0.170 0.000 1.074 236 L CA 1.577 56.392 54.840 -0.042 0.000 0.745 236 L CB -0.784 41.341 42.059 0.110 0.000 0.898 236 L HN 0.527 nan 8.230 nan 0.000 0.433 237 S N -0.239 115.373 115.700 -0.147 0.000 2.387 237 S HA -0.092 4.378 4.470 -0.000 0.000 0.226 237 S C 1.942 176.392 174.600 -0.251 0.000 1.026 237 S CA 0.633 58.724 58.200 -0.180 0.000 0.972 237 S CB -0.550 62.607 63.200 -0.071 0.000 0.814 237 S HN 0.334 nan 8.310 nan 0.000 0.477 238 L N 1.215 122.259 121.223 -0.298 0.000 2.109 238 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 238 L C 2.871 179.571 176.870 -0.283 0.000 1.086 238 L CA 1.123 55.709 54.840 -0.424 0.000 0.760 238 L CB -0.769 40.813 42.059 -0.795 0.000 0.910 238 L HN 0.354 nan 8.230 nan 0.000 0.437 239 S N 0.143 115.597 115.700 -0.409 0.000 2.368 239 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 239 S C 2.243 176.690 174.600 -0.256 0.000 1.029 239 S CA 1.157 59.056 58.200 -0.502 0.000 0.988 239 S CB -0.218 62.154 63.200 -1.380 0.000 0.838 239 S HN 0.485 nan 8.310 nan 0.000 0.462 240 A N 1.074 123.671 122.820 -0.371 0.000 1.892 240 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 240 A C 2.317 179.758 177.584 -0.239 0.000 1.188 240 A CA 1.862 53.641 52.037 -0.430 0.000 0.631 240 A CB -0.928 17.317 19.000 -1.258 0.000 0.822 240 A HN 0.368 nan 8.150 nan 0.000 0.447 241 V N -1.569 118.267 119.914 -0.130 0.000 2.488 241 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 241 V C 2.209 178.412 176.094 0.181 0.000 1.046 241 V CA 1.715 64.085 62.300 0.116 0.000 1.053 241 V CB -0.878 31.049 31.823 0.174 0.000 0.679 241 V HN 0.623 nan 8.190 nan 0.000 0.458 242 F N 0.679 120.654 119.950 0.042 0.000 2.095 242 F HA -0.209 4.318 4.527 0.000 0.000 0.298 242 F C 1.973 177.681 175.800 -0.152 0.000 1.104 242 F CA 1.878 59.836 58.000 -0.071 0.000 1.232 242 F CB -0.359 38.528 39.000 -0.189 0.000 0.987 242 F HN 0.159 nan 8.300 nan 0.000 0.475 243 F N 0.059 120.075 119.950 0.111 0.000 2.407 243 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 243 F C 2.554 178.355 175.800 0.003 0.000 1.097 243 F CA 1.141 59.159 58.000 0.030 0.000 1.422 243 F CB -0.981 38.118 39.000 0.166 0.000 1.067 243 F HN -0.098 nan 8.300 nan 0.000 0.539 244 S N 0.065 115.890 115.700 0.208 0.000 2.355 244 S HA -0.176 4.294 4.470 -0.000 0.000 0.222 244 S C 2.425 177.102 174.600 0.129 0.000 1.031 244 S CA 1.154 59.485 58.200 0.218 0.000 0.993 244 S CB -0.675 62.705 63.200 0.300 0.000 0.859 244 S HN 0.363 nan 8.310 nan 0.000 0.453 245 A N 1.361 124.196 122.820 0.025 0.000 1.930 245 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 245 A C 2.087 179.620 177.584 -0.086 0.000 1.175 245 A CA 0.884 52.911 52.037 -0.016 0.000 0.627 245 A CB -0.676 18.279 19.000 -0.074 0.000 0.815 245 A HN 0.434 nan 8.150 nan 0.000 0.443 246 L N 0.337 121.413 121.223 -0.246 0.000 2.017 246 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 246 L C 2.907 179.755 176.870 -0.036 0.000 1.073 246 L CA 2.388 57.093 54.840 -0.225 0.000 0.745 246 L CB -0.634 41.221 42.059 -0.341 0.000 0.894 246 L HN 0.758 nan 8.230 nan 0.000 0.432 247 C N -0.674 118.642 119.300 0.026 0.000 2.419 247 C HA -0.129 4.331 4.460 -0.000 0.000 0.283 247 C C 2.519 177.593 174.990 0.141 0.000 1.373 247 C CA 0.135 59.170 59.018 0.028 0.000 1.781 247 C CB -0.520 27.260 27.740 0.066 0.000 1.886 247 C HN 0.518 nan 8.230 nan 0.000 0.520 248 M N -0.140 119.570 119.600 0.184 0.000 2.545 248 M HA 0.236 4.716 4.480 -0.000 0.000 0.264 248 M C 1.960 178.373 176.300 0.188 0.000 1.155 248 M CA 0.678 56.125 55.300 0.244 0.000 1.162 248 M CB -1.055 31.704 32.600 0.266 0.000 1.330 248 M HN 0.403 nan 8.290 nan 0.000 0.479 249 I N 1.828 122.477 120.570 0.131 0.000 2.614 249 I HA -0.179 3.991 4.170 -0.000 0.000 0.258 249 I C 1.973 178.153 176.117 0.105 0.000 1.189 249 I CA 1.101 62.467 61.300 0.110 0.000 1.462 249 I CB -0.221 37.813 38.000 0.057 0.000 1.092 249 I HN 0.302 nan 8.210 nan 0.000 0.442 250 I N -3.499 117.144 120.570 0.122 0.000 3.728 250 I HA 0.142 4.312 4.170 -0.000 0.000 0.307 250 I C 0.237 176.489 176.117 0.226 0.000 1.276 250 I CA 0.102 61.497 61.300 0.159 0.000 1.285 250 I CB -0.631 37.463 38.000 0.157 0.000 1.038 250 I HN -0.096 nan 8.210 nan 0.000 0.445 251 T N 2.440 117.124 114.554 0.216 0.000 2.744 251 T HA 0.534 4.884 4.350 -0.000 0.000 0.291 251 T C 0.895 175.614 174.700 0.031 0.000 0.957 251 T CA 0.439 62.616 62.100 0.129 0.000 1.002 251 T CB 1.184 70.174 68.868 0.204 0.000 0.919 251 T HN 0.626 nan 8.240 nan 0.000 0.468 252 G N 2.756 111.581 108.800 0.041 0.000 2.157 252 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 252 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 252 G C 0.721 175.679 174.900 0.096 0.000 0.979 252 G CA 1.021 46.200 45.100 0.132 0.000 0.650 252 G HN 0.955 nan 8.290 nan 0.000 0.529 253 T N -2.382 112.262 114.554 0.149 0.000 3.425 253 T HA 0.391 4.740 4.350 -0.000 0.000 0.225 253 T C 2.371 177.190 174.700 0.197 0.000 0.992 253 T CA 1.040 63.220 62.100 0.133 0.000 1.174 253 T CB -0.363 68.556 68.868 0.085 0.000 1.240 253 T HN 0.978 nan 8.240 nan 0.000 0.350 254 I N -2.493 118.174 120.570 0.161 0.000 2.703 254 I HA 0.406 4.576 4.170 -0.000 0.000 0.259 254 I C 0.774 176.944 176.117 0.089 0.000 1.151 254 I CA -0.308 61.077 61.300 0.141 0.000 1.470 254 I CB 0.357 38.433 38.000 0.126 0.000 1.112 254 I HN 0.347 nan 8.210 nan 0.000 0.437 255 W N 2.566 123.761 121.300 -0.176 0.000 2.656 255 W HA 0.365 5.025 4.660 -0.000 0.000 0.327 255 W C -1.299 174.981 176.519 -0.398 0.000 1.041 255 W CA -0.901 56.140 57.345 -0.507 0.000 1.229 255 W CB 2.064 31.039 29.460 -0.810 0.000 1.397 255 W HN 0.207 nan 8.180 nan 0.000 0.479 256 F N 1.171 120.663 119.950 -0.764 0.000 2.974 256 F HA 0.331 4.858 4.527 -0.000 0.000 0.357 256 F C 0.261 175.839 175.800 -0.370 0.000 1.114 256 F CA -0.668 57.152 58.000 -0.300 0.000 1.099 256 F CB -0.383 38.542 39.000 -0.125 0.000 1.205 256 F HN -0.081 nan 8.300 nan 0.000 0.535 257 D N 0.879 120.586 120.400 -1.154 0.000 2.475 257 D HA 0.151 4.791 4.640 -0.000 0.000 0.286 257 D C -0.034 176.240 176.300 -0.043 0.000 1.205 257 D CA -0.212 53.437 54.000 -0.585 0.000 1.092 257 D CB 0.302 40.614 40.800 -0.813 0.000 1.147 257 D HN 0.050 nan 8.370 nan 0.000 0.575 258 Q N -0.070 119.825 119.800 0.158 0.000 2.288 258 Q HA 0.045 4.385 4.340 -0.000 0.000 0.258 258 Q C 0.702 177.067 176.000 0.608 0.000 0.957 258 Q CA -0.076 55.942 55.803 0.358 0.000 0.919 258 Q CB 0.963 29.847 28.738 0.243 0.000 1.185 258 Q HN 0.538 nan 8.270 nan 0.000 0.408 259 W N 2.049 123.698 121.300 0.583 0.000 2.363 259 W HA -0.197 4.463 4.660 -0.000 0.000 0.296 259 W C 2.044 178.786 176.519 0.371 0.000 1.212 259 W CA 0.758 58.324 57.345 0.368 0.000 1.260 259 W CB 0.031 29.546 29.460 0.090 0.000 1.131 259 W HN 0.537 nan 8.180 nan 0.000 0.530 260 V N 1.004 121.197 119.914 0.464 0.000 2.370 260 V HA -0.330 3.790 4.120 -0.000 0.000 0.252 260 V C 1.544 177.838 176.094 0.334 0.000 1.068 260 V CA 2.477 64.816 62.300 0.064 0.000 1.061 260 V CB -0.452 31.115 31.823 -0.426 0.000 0.656 260 V HN 0.108 nan 8.190 nan 0.000 0.455 261 D N -1.807 118.835 120.400 0.403 0.000 2.317 261 D HA -0.145 4.495 4.640 -0.000 0.000 0.211 261 D C 1.547 178.109 176.300 0.437 0.000 0.966 261 D CA 1.014 55.247 54.000 0.390 0.000 0.876 261 D CB -0.224 40.791 40.800 0.359 0.000 0.927 261 D HN 0.811 nan 8.370 nan 0.000 0.519 262 W N 0.487 121.862 121.300 0.124 0.000 2.350 262 W HA -0.195 4.465 4.660 -0.000 0.000 0.289 262 W C 1.211 177.719 176.519 -0.019 0.000 1.215 262 W CA 0.928 58.098 57.345 -0.292 0.000 1.236 262 W CB -0.458 28.467 29.460 -0.892 0.000 1.130 262 W HN -0.050 nan 8.180 nan 0.000 0.541 263 W N 0.522 121.983 121.300 0.267 0.000 2.825 263 W HA -0.023 4.637 4.660 -0.000 0.000 0.243 263 W C 2.276 178.704 176.519 -0.152 0.000 1.293 263 W CA 0.928 58.297 57.345 0.040 0.000 1.403 263 W CB -0.750 28.814 29.460 0.174 0.000 1.134 263 W HN 0.000 nan 8.180 nan 0.000 0.666 264 Q N 0.152 120.016 119.800 0.105 0.000 2.291 264 Q HA -0.178 4.162 4.340 -0.000 0.000 0.205 264 Q C 2.183 178.180 176.000 -0.006 0.000 0.970 264 Q CA 1.458 57.298 55.803 0.063 0.000 0.876 264 Q CB -0.644 28.156 28.738 0.104 0.000 0.935 264 Q HN 0.636 nan 8.270 nan 0.000 0.455 265 W N -0.219 120.995 121.300 -0.145 0.000 2.342 265 W HA -0.224 4.436 4.660 -0.000 0.000 0.297 265 W C 1.443 177.931 176.519 -0.052 0.000 1.213 265 W CA 0.364 57.604 57.345 -0.175 0.000 1.251 265 W CB -1.207 28.038 29.460 -0.359 0.000 1.136 265 W HN 0.299 nan 8.180 nan 0.000 0.526 266 W N 2.373 122.975 121.300 -1.163 0.000 2.379 266 W HA -0.165 4.495 4.660 -0.000 0.000 0.307 266 W C 2.089 178.469 176.519 -0.232 0.000 1.200 266 W CA 2.276 59.040 57.345 -0.968 0.000 1.297 266 W CB -0.700 28.152 29.460 -1.014 0.000 1.140 266 W HN -0.232 nan 8.180 nan 0.000 0.507 267 V N 1.576 121.479 119.914 -0.018 0.000 2.515 267 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 267 V C 1.750 177.844 176.094 -0.001 0.000 1.058 267 V CA 1.770 64.066 62.300 -0.007 0.000 1.064 267 V CB -0.670 31.166 31.823 0.021 0.000 0.675 267 V HN 0.057 nan 8.190 nan 0.000 0.461 268 K N 0.116 120.489 120.400 -0.046 0.000 2.500 268 K HA 0.290 4.610 4.320 -0.000 0.000 0.206 268 K C -0.021 176.464 176.600 -0.190 0.000 1.034 268 K CA -0.150 56.096 56.287 -0.068 0.000 1.179 268 K CB 0.160 32.643 32.500 -0.029 0.000 0.884 268 K HN 0.376 nan 8.250 nan 0.000 0.493 269 L N 2.926 123.924 121.223 -0.375 0.000 2.410 269 L HA 0.041 4.381 4.340 -0.000 0.000 0.273 269 L C -1.040 175.286 176.870 -0.907 0.000 1.152 269 L CA -1.412 52.928 54.840 -0.833 0.000 0.855 269 L CB 0.498 41.624 42.059 -1.556 0.000 1.129 269 L HN -0.052 nan 8.230 nan 0.000 0.463 270 P HA -0.229 nan 4.420 nan 0.000 0.216 270 P C 1.191 178.319 177.300 -0.286 0.000 1.154 270 P CA 1.757 64.658 63.100 -0.330 0.000 0.865 270 P CB -0.184 31.423 31.700 -0.155 0.000 0.789 271 W N -0.215 120.879 121.300 -0.344 0.000 2.721 271 W HA -0.004 4.656 4.660 -0.000 0.000 0.245 271 W C 0.944 177.364 176.519 -0.165 0.000 1.276 271 W CA 0.307 57.471 57.345 -0.301 0.000 1.342 271 W CB -1.669 27.560 29.460 -0.385 0.000 1.135 271 W HN 0.175 nan 8.180 nan 0.000 0.654 272 W N -2.242 118.922 121.300 -0.227 0.000 1.857 272 W HA 0.618 5.278 4.660 -0.000 0.000 0.244 272 W C 1.578 177.995 176.519 -0.171 0.000 0.859 272 W CA -0.965 56.298 57.345 -0.136 0.000 1.112 272 W CB -1.133 28.264 29.460 -0.104 0.000 0.967 272 W HN -0.093 nan 8.180 nan 0.000 0.524 273 A N 1.953 124.847 122.820 0.123 0.000 1.958 273 A HA -0.263 4.057 4.320 -0.000 0.000 0.221 273 A C 1.771 179.379 177.584 0.040 0.000 1.178 273 A CA 2.348 54.420 52.037 0.059 0.000 0.642 273 A CB -0.660 18.313 19.000 -0.045 0.000 0.816 273 A HN 0.398 nan 8.150 nan 0.000 0.453 274 N N -0.863 117.861 118.700 0.040 0.000 2.205 274 N HA 0.203 4.943 4.740 -0.000 0.000 0.201 274 N C -0.045 175.487 175.510 0.036 0.000 1.128 274 N CA -0.045 53.022 53.050 0.028 0.000 0.867 274 N CB 0.297 38.794 38.487 0.017 0.000 0.996 274 N HN 0.460 nan 8.380 nan 0.000 0.503 275 I N 3.246 123.851 120.570 0.059 0.000 2.598 275 I HA 0.055 4.225 4.170 -0.000 0.000 0.284 275 I C -1.821 174.312 176.117 0.027 0.000 1.140 275 I CA -1.137 60.195 61.300 0.054 0.000 1.420 275 I CB 0.063 38.114 38.000 0.086 0.000 1.387 275 I HN -0.201 nan 8.210 nan 0.000 0.553 276 P HA 0.412 nan 4.420 nan 0.000 0.274 276 P C 0.123 177.425 177.300 0.004 0.000 1.256 276 P CA 0.092 63.197 63.100 0.010 0.000 0.795 276 P CB 0.687 32.393 31.700 0.010 0.000 1.038 277 G N -1.274 107.524 108.800 -0.002 0.000 2.756 277 G HA2 0.397 4.357 3.960 -0.000 0.000 0.678 277 G HA3 0.397 4.357 3.960 -0.000 0.000 0.678 277 G C 0.041 174.930 174.900 -0.019 0.000 1.349 277 G CA 0.005 45.100 45.100 -0.008 0.000 0.847 277 G HN 1.131 nan 8.290 nan 0.000 0.548 278 G N -1.553 107.234 108.800 -0.023 0.000 2.642 278 G HA2 0.107 4.067 3.960 -0.000 0.000 0.231 278 G HA3 0.107 4.067 3.960 -0.000 0.000 0.231 278 G C 0.846 175.728 174.900 -0.029 0.000 1.338 278 G CA 0.429 45.509 45.100 -0.035 0.000 0.883 278 G HN 1.656 nan 8.290 nan 0.000 0.570 279 I N 0.542 121.091 120.570 -0.035 0.000 2.703 279 I HA 0.058 4.228 4.170 -0.000 0.000 0.259 279 I C 1.771 177.876 176.117 -0.021 0.000 1.151 279 I CA 1.135 62.420 61.300 -0.025 0.000 1.470 279 I CB -0.852 37.132 38.000 -0.026 0.000 1.112 279 I HN 0.455 nan 8.210 nan 0.000 0.437 280 N N 1.175 119.857 118.700 -0.030 0.000 2.251 280 N HA 0.258 4.997 4.740 -0.000 0.000 0.217 280 N C 0.607 176.105 175.510 -0.019 0.000 1.124 280 N CA 0.210 53.247 53.050 -0.022 0.000 0.843 280 N CB 1.640 40.111 38.487 -0.028 0.000 1.024 280 N HN 0.323 nan 8.380 nan 0.000 0.501 281 G N 0.000 108.790 108.800 -0.017 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925