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 1jgy_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 0.000 177.524 177.584 -0.100 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 L N 1.007 122.158 121.223 -0.121 0.000 2.370 2 L HA 0.622 4.962 4.340 -0.000 0.000 0.266 2 L C -0.514 176.232 176.870 -0.207 0.000 1.002 2 L CA -1.001 53.733 54.840 -0.177 0.000 0.818 2 L CB 2.023 43.978 42.059 -0.173 0.000 1.325 2 L HN 0.198 nan 8.230 nan 0.000 0.418 3 L N 0.753 121.785 121.223 -0.319 0.000 2.418 3 L HA 0.187 4.527 4.340 -0.000 0.000 0.265 3 L C 1.562 178.188 176.870 -0.408 0.000 1.143 3 L CA -0.188 54.391 54.840 -0.434 0.000 0.809 3 L CB 1.538 43.117 42.059 -0.801 0.000 1.124 3 L HN 0.860 nan 8.230 nan 0.000 0.456 4 S N 1.647 117.190 115.700 -0.261 0.000 2.400 4 S HA -0.276 4.194 4.470 -0.000 0.000 0.234 4 S C 1.080 175.661 174.600 -0.031 0.000 1.049 4 S CA 1.788 59.931 58.200 -0.094 0.000 1.039 4 S CB -0.720 62.495 63.200 0.025 0.000 0.856 4 S HN 0.680 nan 8.310 nan 0.000 0.465 5 F N 0.645 120.605 119.950 0.017 0.000 2.639 5 F HA 0.615 5.142 4.527 -0.000 0.000 0.300 5 F C 1.510 177.379 175.800 0.115 0.000 1.109 5 F CA -0.954 57.077 58.000 0.052 0.000 1.335 5 F CB -0.273 38.777 39.000 0.083 0.000 1.014 5 F HN 0.156 nan 8.300 nan 0.000 0.537 6 E N 1.089 121.219 120.200 -0.115 0.000 2.140 6 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 6 E C 2.318 178.931 176.600 0.022 0.000 0.973 6 E CA 0.196 56.589 56.400 -0.012 0.000 0.829 6 E CB 0.019 29.572 29.700 -0.245 0.000 0.781 6 E HN 0.467 nan 8.360 nan 0.000 0.466 7 R N 1.390 121.849 120.500 -0.069 0.000 2.112 7 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 7 R C 2.321 178.558 176.300 -0.105 0.000 1.137 7 R CA 2.433 58.472 56.100 -0.101 0.000 0.944 7 R CB -0.290 29.955 30.300 -0.091 0.000 0.857 7 R HN 0.091 nan 8.270 nan 0.000 0.435 8 K N -1.110 119.194 120.400 -0.160 0.000 2.442 8 K HA -0.197 4.123 4.320 -0.000 0.000 0.200 8 K C 1.015 177.412 176.600 -0.337 0.000 1.045 8 K CA 1.644 57.769 56.287 -0.270 0.000 0.937 8 K CB -0.197 32.075 32.500 -0.380 0.000 0.757 8 K HN 0.340 nan 8.250 nan 0.000 0.474 9 Y N 1.028 121.317 120.300 -0.017 0.000 2.503 9 Y HA 0.199 4.749 4.550 0.000 0.000 0.277 9 Y C 0.996 176.894 175.900 -0.003 0.000 1.102 9 Y CA -0.197 57.903 58.100 0.001 0.000 1.261 9 Y CB 0.353 38.822 38.460 0.015 0.000 1.096 9 Y HN -0.119 nan 8.280 nan 0.000 0.546 10 R N 1.940 122.451 120.500 0.018 0.000 4.739 10 R HA 0.105 4.445 4.340 -0.000 0.000 0.203 10 R C -0.093 176.283 176.300 0.128 0.000 2.125 10 R CA -0.068 55.977 56.100 -0.093 0.000 1.743 10 R CB -0.940 29.040 30.300 -0.534 0.000 1.271 10 R HN 0.101 nan 8.270 nan 0.000 0.746 11 V N -1.845 118.182 119.914 0.189 0.000 3.036 11 V HA 0.473 4.593 4.120 -0.000 0.000 0.308 11 V C -2.231 174.009 176.094 0.244 0.000 1.070 11 V CA -2.543 59.860 62.300 0.172 0.000 1.056 11 V CB 0.953 32.842 31.823 0.110 0.000 1.084 11 V HN 0.070 nan 8.190 nan 0.000 0.471 12 P HA 0.564 nan 4.420 nan 0.000 0.272 12 P C 0.281 177.665 177.300 0.139 0.000 1.223 12 P CA 1.556 64.761 63.100 0.175 0.000 0.784 12 P CB 0.603 32.380 31.700 0.128 0.000 0.923 13 G N 0.122 109.000 108.800 0.129 0.000 2.603 13 G HA2 0.348 4.308 3.960 -0.000 0.000 0.686 13 G HA3 0.348 4.308 3.960 -0.000 0.000 0.686 13 G C 0.364 175.321 174.900 0.095 0.000 1.286 13 G CA 0.148 45.309 45.100 0.102 0.000 0.871 13 G HN 1.025 nan 8.290 nan 0.000 0.568 14 G N -2.248 106.604 108.800 0.087 0.000 2.279 14 G HA2 0.134 4.094 3.960 -0.000 0.000 0.223 14 G HA3 0.134 4.094 3.960 -0.000 0.000 0.223 14 G C 1.367 176.331 174.900 0.107 0.000 1.015 14 G CA 1.315 46.464 45.100 0.080 0.000 0.621 14 G HN 2.865 nan 8.290 nan 0.000 0.506 15 T N 0.083 114.718 114.554 0.135 0.000 2.937 15 T HA 0.509 4.859 4.350 -0.000 0.000 0.316 15 T C 1.608 176.406 174.700 0.163 0.000 1.079 15 T CA 0.540 62.749 62.100 0.182 0.000 1.131 15 T CB 1.329 70.306 68.868 0.182 0.000 1.000 15 T HN 0.380 nan 8.240 nan 0.000 0.549 16 L N 1.456 122.812 121.223 0.222 0.000 2.357 16 L HA 0.290 4.630 4.340 -0.000 0.000 0.211 16 L C 0.255 177.233 176.870 0.180 0.000 1.075 16 L CA 0.046 55.007 54.840 0.201 0.000 0.830 16 L CB 0.319 42.523 42.059 0.242 0.000 0.996 16 L HN 0.490 nan 8.230 nan 0.000 0.467 17 V N -1.128 118.902 119.914 0.195 0.000 2.925 17 V HA 0.593 4.713 4.120 -0.000 0.000 0.311 17 V C 0.791 176.879 176.094 -0.010 0.000 1.104 17 V CA -0.151 62.141 62.300 -0.013 0.000 0.954 17 V CB 1.446 33.076 31.823 -0.322 0.000 1.022 17 V HN 0.320 nan 8.190 nan 0.000 0.427 18 G N 2.160 110.909 108.800 -0.085 0.000 2.220 18 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.269 18 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.269 18 G C 1.283 176.147 174.900 -0.059 0.000 0.977 18 G CA 1.035 46.101 45.100 -0.057 0.000 0.634 18 G HN 2.427 nan 8.290 nan 0.000 0.539 19 G N 1.227 110.025 108.800 -0.002 0.000 2.583 19 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.292 19 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.292 19 G C 1.057 175.955 174.900 -0.002 0.000 1.203 19 G CA 1.495 46.598 45.100 0.005 0.000 0.987 19 G HN 1.916 nan 8.290 nan 0.000 0.554 20 N N 1.399 120.089 118.700 -0.017 0.000 2.573 20 N HA -0.009 4.731 4.740 -0.000 0.000 0.187 20 N C 2.074 177.549 175.510 -0.058 0.000 1.107 20 N CA 1.385 54.434 53.050 -0.002 0.000 0.918 20 N CB -0.179 38.314 38.487 0.011 0.000 0.966 20 N HN 0.457 nan 8.380 nan 0.000 0.448 21 L N 0.070 121.161 121.223 -0.220 0.000 1.971 21 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 21 L C 1.221 177.791 176.870 -0.500 0.000 1.072 21 L CA 1.791 56.316 54.840 -0.525 0.000 0.758 21 L CB -1.050 40.384 42.059 -1.041 0.000 0.889 21 L HN 0.110 nan 8.230 nan 0.000 0.433 22 F N -1.382 118.605 119.950 0.062 0.000 2.653 22 F HA 0.162 4.689 4.527 0.000 0.000 0.304 22 F C 0.690 176.136 175.800 -0.591 0.000 1.092 22 F CA -1.303 56.560 58.000 -0.227 0.000 1.279 22 F CB -0.457 38.365 39.000 -0.297 0.000 1.044 22 F HN 0.003 nan 8.300 nan 0.000 0.564 23 D N 2.328 122.688 120.400 -0.067 0.000 2.489 23 D HA 0.211 4.851 4.640 -0.000 0.000 0.237 23 D C -0.513 175.833 176.300 0.075 0.000 1.212 23 D CA 0.494 54.467 54.000 -0.045 0.000 1.058 23 D CB -0.589 40.275 40.800 0.106 0.000 1.098 23 D HN 0.157 nan 8.370 nan 0.000 0.509 24 F N 0.394 120.194 119.950 -0.249 0.000 2.842 24 F HA 0.512 5.038 4.527 -0.000 0.000 0.319 24 F C -1.242 174.396 175.800 -0.270 0.000 1.159 24 F CA -1.624 56.334 58.000 -0.071 0.000 0.902 24 F CB 0.573 39.614 39.000 0.069 0.000 1.311 24 F HN -0.075 nan 8.300 nan 0.000 0.453 25 W N 0.188 121.717 121.300 0.380 0.000 2.568 25 W HA 0.777 5.437 4.660 -0.000 0.000 0.396 25 W C -1.054 175.652 176.519 0.312 0.000 1.554 25 W CA -1.164 56.336 57.345 0.258 0.000 1.605 25 W CB 1.764 31.361 29.460 0.229 0.000 1.543 25 W HN 0.377 nan 8.180 nan 0.000 0.692 26 V N 1.453 121.661 119.914 0.489 0.000 2.818 26 V HA 0.360 4.480 4.120 -0.000 0.000 0.256 26 V C 0.436 176.738 176.094 0.346 0.000 0.925 26 V CA 0.112 62.617 62.300 0.340 0.000 0.908 26 V CB 0.476 32.444 31.823 0.241 0.000 1.052 26 V HN 0.987 nan 8.190 nan 0.000 0.498 27 G N 6.494 115.454 108.800 0.267 0.000 2.528 27 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.262 27 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.262 27 G C -1.068 173.936 174.900 0.172 0.000 1.200 27 G CA 0.331 45.545 45.100 0.190 0.000 0.951 27 G HN 0.520 nan 8.290 nan 0.000 0.566 28 P HA 0.135 nan 4.420 nan 0.000 0.225 28 P C 0.696 178.057 177.300 0.102 0.000 1.156 28 P CA 0.639 63.713 63.100 -0.042 0.000 0.787 28 P CB -0.013 31.539 31.700 -0.247 0.000 0.802 29 F N 0.657 120.746 119.950 0.232 0.000 2.571 29 F HA 0.076 4.603 4.527 -0.000 0.000 0.384 29 F C 1.264 177.194 175.800 0.217 0.000 1.058 29 F CA -0.121 57.997 58.000 0.197 0.000 1.200 29 F CB -0.491 38.566 39.000 0.096 0.000 1.077 29 F HN -0.064 nan 8.300 nan 0.000 0.558 30 Y N 3.761 124.152 120.300 0.151 0.000 2.301 30 Y HA 0.424 4.974 4.550 -0.000 0.000 0.325 30 Y C 0.215 175.945 175.900 -0.283 0.000 1.203 30 Y CA -0.711 57.184 58.100 -0.342 0.000 1.255 30 Y CB 0.834 39.080 38.460 -0.358 0.000 1.232 30 Y HN 0.410 nan 8.280 nan 0.000 0.501 31 V N 3.177 122.303 119.914 -1.313 0.000 3.064 31 V HA 0.533 4.653 4.120 -0.000 0.000 0.215 31 V C 0.829 176.335 176.094 -0.980 0.000 1.167 31 V CA 0.346 62.071 62.300 -0.959 0.000 1.286 31 V CB -0.998 30.240 31.823 -0.976 0.000 1.103 31 V HN 1.247 nan 8.190 nan 0.000 0.510 32 G N -0.521 107.666 108.800 -1.022 0.000 2.787 32 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.685 32 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.685 32 G C -0.046 174.713 174.900 -0.235 0.000 1.437 32 G CA 0.201 45.054 45.100 -0.411 0.000 0.872 32 G HN 0.582 nan 8.290 nan 0.000 0.566 33 F N 0.708 120.584 119.950 -0.123 0.000 2.091 33 F HA 0.041 4.568 4.527 -0.000 0.000 0.299 33 F C 2.327 177.815 175.800 -0.520 0.000 1.103 33 F CA 2.562 60.268 58.000 -0.491 0.000 1.228 33 F CB -0.304 38.514 39.000 -0.304 0.000 0.984 33 F HN 0.341 nan 8.300 nan 0.000 0.477 34 F N 0.343 120.148 119.950 -0.242 0.000 2.699 34 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 34 F C 2.472 178.133 175.800 -0.231 0.000 1.154 34 F CA 0.838 58.703 58.000 -0.225 0.000 1.457 34 F CB -1.013 38.009 39.000 0.036 0.000 1.106 34 F HN 0.082 nan 8.300 nan 0.000 0.585 35 G N -0.602 108.084 108.800 -0.189 0.000 2.494 35 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.216 35 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.216 35 G C 1.659 176.422 174.900 -0.229 0.000 1.140 35 G CA 0.651 45.630 45.100 -0.202 0.000 0.801 35 G HN 0.229 nan 8.290 nan 0.000 0.536 36 V N 1.417 121.069 119.914 -0.437 0.000 2.346 36 V HA -0.000 4.120 4.120 -0.000 0.000 0.244 36 V C 3.256 179.170 176.094 -0.300 0.000 1.037 36 V CA 1.699 63.740 62.300 -0.431 0.000 1.029 36 V CB -0.682 30.673 31.823 -0.780 0.000 0.663 36 V HN 0.410 nan 8.190 nan 0.000 0.454 37 A N 1.376 123.895 122.820 -0.502 0.000 1.859 37 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 37 A C 2.514 180.148 177.584 0.084 0.000 1.198 37 A CA 3.245 55.092 52.037 -0.318 0.000 0.629 37 A CB -1.401 17.445 19.000 -0.257 0.000 0.830 37 A HN 0.641 nan 8.150 nan 0.000 0.446 38 T N -3.047 111.631 114.554 0.205 0.000 2.778 38 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 38 T C 1.659 176.507 174.700 0.246 0.000 1.050 38 T CA 1.666 63.959 62.100 0.321 0.000 1.137 38 T CB -0.537 68.573 68.868 0.405 0.000 0.860 38 T HN 0.353 nan 8.240 nan 0.000 0.468 39 F N 1.334 121.299 119.950 0.025 0.000 2.113 39 F HA 0.102 4.629 4.527 -0.000 0.000 0.297 39 F C 1.886 177.670 175.800 -0.027 0.000 1.103 39 F CA 0.187 58.175 58.000 -0.020 0.000 1.248 39 F CB -0.731 38.229 39.000 -0.068 0.000 0.999 39 F HN 0.160 nan 8.300 nan 0.000 0.475 40 F N 0.252 120.098 119.950 -0.173 0.000 2.026 40 F HA -0.262 4.265 4.527 0.000 0.000 0.296 40 F C 2.038 177.633 175.800 -0.342 0.000 1.133 40 F CA 1.992 59.780 58.000 -0.353 0.000 1.188 40 F CB -1.109 37.604 39.000 -0.480 0.000 0.968 40 F HN -0.062 nan 8.300 nan 0.000 0.476 41 F N 0.453 120.342 119.950 -0.103 0.000 2.333 41 F HA -0.070 4.457 4.527 -0.000 0.000 0.300 41 F C 2.392 178.002 175.800 -0.317 0.000 1.083 41 F CA 0.955 58.816 58.000 -0.232 0.000 1.395 41 F CB -1.382 37.572 39.000 -0.076 0.000 1.056 41 F HN 0.130 nan 8.300 nan 0.000 0.529 42 A N -0.621 122.124 122.820 -0.125 0.000 1.943 42 A HA 0.282 4.602 4.320 -0.000 0.000 0.213 42 A C 2.348 179.747 177.584 -0.309 0.000 1.181 42 A CA 0.917 52.834 52.037 -0.201 0.000 0.653 42 A CB -0.980 17.939 19.000 -0.135 0.000 0.833 42 A HN 0.214 nan 8.150 nan 0.000 0.451 43 A N -0.319 122.211 122.820 -0.483 0.000 1.897 43 A HA 0.061 4.381 4.320 -0.000 0.000 0.215 43 A C 2.049 179.405 177.584 -0.381 0.000 1.181 43 A CA 1.499 53.233 52.037 -0.505 0.000 0.620 43 A CB -0.610 17.937 19.000 -0.755 0.000 0.821 43 A HN 0.400 nan 8.150 nan 0.000 0.443 44 L N -0.012 120.937 121.223 -0.457 0.000 1.956 44 L HA -0.131 4.209 4.340 -0.000 0.000 0.216 44 L C 2.696 179.422 176.870 -0.240 0.000 1.073 44 L CA 2.381 56.985 54.840 -0.393 0.000 0.762 44 L CB -1.131 40.607 42.059 -0.534 0.000 0.889 44 L HN 0.387 nan 8.230 nan 0.000 0.433 45 G N -0.551 108.111 108.800 -0.229 0.000 2.545 45 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 45 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 45 G C 1.639 176.453 174.900 -0.143 0.000 1.218 45 G CA 1.361 46.349 45.100 -0.187 0.000 0.787 45 G HN 0.456 nan 8.290 nan 0.000 0.571 46 I N 0.717 121.194 120.570 -0.155 0.000 2.143 46 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 46 I C 2.756 178.846 176.117 -0.045 0.000 1.068 46 I CA 1.166 62.405 61.300 -0.103 0.000 1.326 46 I CB -0.293 37.636 38.000 -0.120 0.000 1.028 46 I HN 0.215 nan 8.210 nan 0.000 0.412 47 I N 0.265 120.796 120.570 -0.065 0.000 2.099 47 I HA -0.337 3.833 4.170 -0.000 0.000 0.239 47 I C 2.510 178.679 176.117 0.088 0.000 1.066 47 I CA 1.550 62.849 61.300 -0.001 0.000 1.324 47 I CB -0.379 37.590 38.000 -0.051 0.000 1.037 47 I HN 0.229 nan 8.210 nan 0.000 0.401 48 L N 0.421 121.677 121.223 0.055 0.000 2.081 48 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 48 L C 2.512 179.438 176.870 0.092 0.000 1.080 48 L CA 1.746 56.651 54.840 0.110 0.000 0.754 48 L CB -0.640 41.427 42.059 0.014 0.000 0.893 48 L HN 0.334 nan 8.230 nan 0.000 0.433 49 I N -0.500 120.100 120.570 0.050 0.000 2.546 49 I HA -0.195 3.975 4.170 -0.000 0.000 0.255 49 I C 2.729 178.933 176.117 0.146 0.000 1.163 49 I CA 0.821 62.160 61.300 0.064 0.000 1.457 49 I CB -0.369 37.645 38.000 0.024 0.000 1.092 49 I HN 0.174 nan 8.210 nan 0.000 0.434 50 A N 0.590 123.529 122.820 0.198 0.000 1.872 50 A HA -0.224 4.096 4.320 -0.000 0.000 0.214 50 A C 2.114 179.932 177.584 0.390 0.000 1.187 50 A CA 1.019 53.268 52.037 0.352 0.000 0.614 50 A CB -0.961 18.210 19.000 0.284 0.000 0.826 50 A HN 0.610 nan 8.150 nan 0.000 0.442 51 W N 1.194 122.549 121.300 0.092 0.000 2.354 51 W HA -0.154 4.506 4.660 -0.000 0.000 0.315 51 W C 2.553 179.062 176.519 -0.016 0.000 1.206 51 W CA 1.588 58.952 57.345 0.031 0.000 1.290 51 W CB -1.002 28.462 29.460 0.008 0.000 1.152 51 W HN 0.321 nan 8.180 nan 0.000 0.489 52 S N 0.300 115.967 115.700 -0.055 0.000 2.440 52 S HA -0.196 4.274 4.470 -0.000 0.000 0.240 52 S C 1.939 176.471 174.600 -0.113 0.000 1.014 52 S CA 1.913 59.986 58.200 -0.211 0.000 0.980 52 S CB -0.631 62.505 63.200 -0.108 0.000 0.775 52 S HN 0.315 nan 8.310 nan 0.000 0.499 53 A N 0.923 123.719 122.820 -0.039 0.000 1.898 53 A HA 0.082 4.402 4.320 -0.000 0.000 0.214 53 A C 2.437 179.807 177.584 -0.357 0.000 1.183 53 A CA 1.423 53.386 52.037 -0.123 0.000 0.622 53 A CB -1.096 17.913 19.000 0.015 0.000 0.824 53 A HN 0.975 nan 8.150 nan 0.000 0.444 54 V N -1.462 118.208 119.914 -0.407 0.000 2.427 54 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 54 V C 2.164 178.142 176.094 -0.193 0.000 1.051 54 V CA 1.931 63.987 62.300 -0.407 0.000 1.048 54 V CB -0.997 30.715 31.823 -0.184 0.000 0.666 54 V HN 0.428 nan 8.190 nan 0.000 0.456 55 L N -0.171 120.974 121.223 -0.130 0.000 2.275 55 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 55 L C 2.801 179.600 176.870 -0.119 0.000 1.119 55 L CA 1.885 56.653 54.840 -0.121 0.000 0.790 55 L CB -0.483 41.440 42.059 -0.227 0.000 0.919 55 L HN 0.468 nan 8.230 nan 0.000 0.443 56 Q N 0.048 119.769 119.800 -0.131 0.000 2.392 56 Q HA 0.042 4.382 4.340 -0.000 0.000 0.203 56 Q C 1.176 177.114 176.000 -0.103 0.000 0.917 56 Q CA 0.506 56.256 55.803 -0.089 0.000 0.939 56 Q CB 0.513 29.221 28.738 -0.050 0.000 1.063 56 Q HN 0.469 nan 8.270 nan 0.000 0.516 57 G N 1.318 110.020 108.800 -0.163 0.000 2.198 57 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 57 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 57 G C -0.060 174.730 174.900 -0.184 0.000 1.025 57 G CA 0.879 45.874 45.100 -0.175 0.000 0.769 57 G HN 0.377 nan 8.290 nan 0.000 0.507 58 T N -2.256 112.157 114.554 -0.234 0.000 2.952 58 T HA 0.528 4.878 4.350 -0.000 0.000 0.305 58 T C 0.438 175.070 174.700 -0.115 0.000 1.064 58 T CA -0.285 61.740 62.100 -0.124 0.000 1.008 58 T CB 1.004 69.869 68.868 -0.005 0.000 1.078 58 T HN 0.273 nan 8.240 nan 0.000 0.459 59 W N 2.488 123.818 121.300 0.050 0.000 2.915 59 W HA 0.290 4.950 4.660 -0.000 0.000 0.276 59 W C 0.971 177.521 176.519 0.052 0.000 1.215 59 W CA -0.739 56.636 57.345 0.049 0.000 1.514 59 W CB 0.465 29.951 29.460 0.042 0.000 1.017 59 W HN 0.577 nan 8.180 nan 0.000 0.598 60 N N 1.375 120.247 118.700 0.286 0.000 2.411 60 N HA -0.032 4.708 4.740 -0.000 0.000 0.261 60 N C -1.776 173.846 175.510 0.187 0.000 1.248 60 N CA -0.260 52.907 53.050 0.196 0.000 0.885 60 N CB 1.201 39.771 38.487 0.139 0.000 1.062 60 N HN -0.211 nan 8.380 nan 0.000 0.471 61 P HA -0.111 nan 4.420 nan 0.000 0.217 61 P C 0.183 177.597 177.300 0.190 0.000 1.151 61 P CA 1.241 64.442 63.100 0.167 0.000 0.828 61 P CB 0.189 31.972 31.700 0.139 0.000 0.788 62 Q N -1.092 118.821 119.800 0.189 0.000 2.387 62 Q HA 0.122 4.462 4.340 -0.000 0.000 0.211 62 Q C 1.102 177.211 176.000 0.181 0.000 0.952 62 Q CA 0.446 56.387 55.803 0.230 0.000 0.957 62 Q CB -0.198 28.642 28.738 0.171 0.000 1.002 62 Q HN 0.347 nan 8.270 nan 0.000 0.502 63 L N -1.438 119.886 121.223 0.168 0.000 2.753 63 L HA 0.230 4.570 4.340 -0.000 0.000 0.238 63 L C 0.543 177.508 176.870 0.158 0.000 1.028 63 L CA -0.209 54.718 54.840 0.144 0.000 0.966 63 L CB 0.505 42.628 42.059 0.106 0.000 1.681 63 L HN 0.105 nan 8.230 nan 0.000 0.511 64 I N 0.991 121.655 120.570 0.158 0.000 2.932 64 I HA -0.056 4.114 4.170 -0.000 0.000 0.295 64 I C 0.449 176.658 176.117 0.152 0.000 1.227 64 I CA 0.954 62.342 61.300 0.147 0.000 1.429 64 I CB 0.539 38.636 38.000 0.162 0.000 1.339 64 I HN 0.123 nan 8.210 nan 0.000 0.589 65 S N 4.930 120.711 115.700 0.134 0.000 2.511 65 S HA 0.235 4.705 4.470 -0.000 0.000 0.283 65 S C -1.019 173.617 174.600 0.059 0.000 1.078 65 S CA -0.782 57.463 58.200 0.074 0.000 0.994 65 S CB 0.749 63.965 63.200 0.026 0.000 1.171 65 S HN 0.274 nan 8.310 nan 0.000 0.444 66 V N 6.568 126.526 119.914 0.074 0.000 2.387 66 V HA 0.329 4.449 4.120 -0.000 0.000 0.260 66 V C -0.405 175.718 176.094 0.048 0.000 1.054 66 V CA -0.048 62.324 62.300 0.121 0.000 0.967 66 V CB -0.680 31.267 31.823 0.207 0.000 1.036 66 V HN 0.814 nan 8.190 nan 0.000 0.481 67 Y N 7.401 127.685 120.300 -0.026 0.000 2.307 67 Y HA 0.389 4.939 4.550 -0.000 0.000 0.324 67 Y C -1.564 174.048 175.900 -0.481 0.000 1.238 67 Y CA -1.993 55.979 58.100 -0.213 0.000 1.280 67 Y CB 1.121 39.494 38.460 -0.146 0.000 1.248 67 Y HN 0.420 nan 8.280 nan 0.000 0.508 68 P HA 0.198 nan 4.420 nan 0.000 0.279 68 P C -2.724 174.288 177.300 -0.479 0.000 1.252 68 P CA -1.941 60.463 63.100 -1.161 0.000 0.811 68 P CB 0.756 31.426 31.700 -1.716 0.000 1.035 69 P HA -0.020 nan 4.420 nan 0.000 0.266 69 P C -0.058 177.234 177.300 -0.014 0.000 1.186 69 P CA 0.627 63.635 63.100 -0.152 0.000 0.767 69 P CB 0.036 31.662 31.700 -0.123 0.000 0.820 70 A N 3.021 125.939 122.820 0.164 0.000 2.386 70 A HA 0.098 4.418 4.320 -0.000 0.000 0.248 70 A C 1.572 179.161 177.584 0.009 0.000 1.082 70 A CA -0.319 51.746 52.037 0.046 0.000 0.789 70 A CB -0.473 18.544 19.000 0.029 0.000 1.025 70 A HN 0.677 nan 8.150 nan 0.000 0.490 71 L N 0.391 121.544 121.223 -0.117 0.000 2.357 71 L HA -0.221 4.119 4.340 -0.000 0.000 0.220 71 L C 2.169 178.964 176.870 -0.126 0.000 1.123 71 L CA 1.461 56.187 54.840 -0.189 0.000 0.782 71 L CB -0.513 41.413 42.059 -0.223 0.000 0.910 71 L HN 0.837 nan 8.230 nan 0.000 0.442 72 E N -0.666 119.452 120.200 -0.137 0.000 2.107 72 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 72 E C 1.874 178.367 176.600 -0.179 0.000 0.982 72 E CA 1.218 57.499 56.400 -0.198 0.000 0.809 72 E CB -0.618 28.894 29.700 -0.313 0.000 0.756 72 E HN 0.494 nan 8.360 nan 0.000 0.459 73 Y N 1.604 121.880 120.300 -0.039 0.000 2.574 73 Y HA 0.025 4.575 4.550 -0.000 0.000 0.294 73 Y C 1.974 177.887 175.900 0.022 0.000 1.142 73 Y CA 0.732 58.834 58.100 0.004 0.000 1.314 73 Y CB -0.610 37.866 38.460 0.026 0.000 0.991 73 Y HN 0.224 nan 8.280 nan 0.000 0.555 74 G N 0.632 109.485 108.800 0.088 0.000 2.622 74 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.307 74 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.307 74 G C 0.447 175.310 174.900 -0.062 0.000 1.226 74 G CA 0.489 45.580 45.100 -0.015 0.000 0.997 74 G HN 0.262 nan 8.290 nan 0.000 0.551 75 L N 2.516 123.666 121.223 -0.121 0.000 2.928 75 L HA 0.497 4.837 4.340 -0.000 0.000 0.246 75 L C 1.498 178.554 176.870 0.311 0.000 1.239 75 L CA 0.208 54.867 54.840 -0.301 0.000 1.035 75 L CB -0.311 41.513 42.059 -0.393 0.000 1.360 75 L HN 0.704 nan 8.230 nan 0.000 0.529 76 G N -0.898 108.117 108.800 0.359 0.000 2.521 76 G HA2 0.533 4.493 3.960 -0.000 0.000 0.323 76 G HA3 0.533 4.493 3.960 -0.000 0.000 0.323 76 G C -0.008 175.075 174.900 0.306 0.000 1.211 76 G CA -0.328 44.961 45.100 0.314 0.000 0.979 76 G HN 0.132 nan 8.290 nan 0.000 0.490 77 G N -1.403 107.481 108.800 0.140 0.000 2.606 77 G HA2 0.638 4.598 3.960 -0.000 0.000 0.252 77 G HA3 0.638 4.598 3.960 -0.000 0.000 0.252 77 G C -0.096 174.737 174.900 -0.112 0.000 1.206 77 G CA 0.631 45.722 45.100 -0.014 0.000 0.861 77 G HN 1.201 nan 8.290 nan 0.000 0.561 78 A N 0.879 123.535 122.820 -0.273 0.000 2.532 78 A HA 0.879 5.199 4.320 -0.000 0.000 0.290 78 A C -2.851 174.519 177.584 -0.358 0.000 1.143 78 A CA -1.452 50.249 52.037 -0.560 0.000 0.728 78 A CB 1.442 19.893 19.000 -0.914 0.000 1.317 78 A HN 0.500 nan 8.150 nan 0.000 0.414 79 P HA 0.185 nan 4.420 nan 0.000 0.267 79 P C 0.940 178.124 177.300 -0.194 0.000 1.205 79 P CA -0.176 62.816 63.100 -0.180 0.000 0.765 79 P CB 0.389 32.025 31.700 -0.107 0.000 0.828 80 L N 2.101 123.227 121.223 -0.162 0.000 2.302 80 L HA -0.315 4.024 4.340 -0.000 0.000 0.218 80 L C 1.869 178.573 176.870 -0.277 0.000 1.100 80 L CA 2.096 56.800 54.840 -0.226 0.000 0.774 80 L CB -0.767 41.137 42.059 -0.258 0.000 0.896 80 L HN 0.470 nan 8.230 nan 0.000 0.439 81 A N -0.756 121.935 122.820 -0.214 0.000 2.044 81 A HA -0.002 4.318 4.320 -0.000 0.000 0.213 81 A C 1.501 178.999 177.584 -0.143 0.000 1.169 81 A CA 0.295 52.218 52.037 -0.190 0.000 0.724 81 A CB 0.133 19.051 19.000 -0.138 0.000 0.840 81 A HN 0.243 nan 8.150 nan 0.000 0.463 82 K N -0.183 120.124 120.400 -0.154 0.000 3.129 82 K HA 0.393 4.713 4.320 -0.000 0.000 0.224 82 K C 0.550 176.993 176.600 -0.263 0.000 1.249 82 K CA 0.274 56.473 56.287 -0.146 0.000 1.177 82 K CB 0.081 32.551 32.500 -0.050 0.000 1.393 82 K HN 0.510 nan 8.250 nan 0.000 0.459 83 G N 0.085 108.767 108.800 -0.197 0.000 2.176 83 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.232 83 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.232 83 G C 0.888 175.692 174.900 -0.160 0.000 0.986 83 G CA -0.006 44.977 45.100 -0.195 0.000 0.643 83 G HN 0.544 nan 8.290 nan 0.000 0.522 84 G N 0.708 109.387 108.800 -0.202 0.000 2.434 84 G HA2 0.043 4.003 3.960 -0.000 0.000 0.214 84 G HA3 0.043 4.003 3.960 -0.000 0.000 0.214 84 G C 1.842 176.667 174.900 -0.126 0.000 1.202 84 G CA 1.223 46.216 45.100 -0.179 0.000 0.788 84 G HN 0.586 nan 8.290 nan 0.000 0.539 85 L N -1.122 120.014 121.223 -0.145 0.000 2.013 85 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 85 L C 2.626 179.465 176.870 -0.052 0.000 1.073 85 L CA 1.723 56.484 54.840 -0.132 0.000 0.753 85 L CB -0.465 41.466 42.059 -0.214 0.000 0.890 85 L HN 0.488 nan 8.230 nan 0.000 0.432 86 W N 1.083 122.261 121.300 -0.203 0.000 2.315 86 W HA -0.310 4.350 4.660 0.000 0.000 0.323 86 W C 2.765 179.144 176.519 -0.233 0.000 1.233 86 W CA 1.999 59.221 57.345 -0.205 0.000 1.267 86 W CB -0.321 28.962 29.460 -0.295 0.000 1.160 86 W HN 0.118 nan 8.180 nan 0.000 0.474 87 Q N -0.161 119.730 119.800 0.152 0.000 2.133 87 Q HA -0.279 4.061 4.340 -0.000 0.000 0.208 87 Q C 2.175 177.983 176.000 -0.320 0.000 0.991 87 Q CA 2.458 58.172 55.803 -0.149 0.000 0.867 87 Q CB -0.609 27.977 28.738 -0.254 0.000 0.911 87 Q HN 0.480 nan 8.270 nan 0.000 0.417 88 I N 0.263 120.701 120.570 -0.219 0.000 2.202 88 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 88 I C 2.201 178.181 176.117 -0.227 0.000 1.091 88 I CA 0.963 62.151 61.300 -0.187 0.000 1.368 88 I CB -0.273 37.661 38.000 -0.110 0.000 1.058 88 I HN 0.207 nan 8.210 nan 0.000 0.410 89 I N 0.441 120.863 120.570 -0.246 0.000 2.264 89 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 89 I C 2.502 178.395 176.117 -0.373 0.000 1.111 89 I CA 1.458 62.596 61.300 -0.270 0.000 1.382 89 I CB -0.691 37.178 38.000 -0.218 0.000 1.060 89 I HN 0.249 nan 8.210 nan 0.000 0.418 90 T N 1.093 115.347 114.554 -0.499 0.000 2.788 90 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 90 T C 1.938 176.422 174.700 -0.360 0.000 1.044 90 T CA 1.191 62.986 62.100 -0.508 0.000 1.139 90 T CB -0.133 68.229 68.868 -0.842 0.000 0.867 90 T HN 0.257 nan 8.240 nan 0.000 0.454 91 I N 0.455 120.828 120.570 -0.328 0.000 2.202 91 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 91 I C 2.586 178.508 176.117 -0.325 0.000 1.091 91 I CA 0.929 62.073 61.300 -0.260 0.000 1.368 91 I CB -0.334 37.562 38.000 -0.172 0.000 1.058 91 I HN 0.338 nan 8.210 nan 0.000 0.410 92 C N 0.648 119.782 119.300 -0.278 0.000 2.425 92 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 92 C C 3.149 177.848 174.990 -0.486 0.000 1.280 92 C CA 0.926 59.788 59.018 -0.259 0.000 1.744 92 C CB -1.230 26.419 27.740 -0.153 0.000 1.989 92 C HN 0.602 nan 8.230 nan 0.000 0.491 93 A N 0.419 122.900 122.820 -0.565 0.000 1.858 93 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 93 A C 2.205 179.108 177.584 -1.136 0.000 1.190 93 A CA 2.572 54.044 52.037 -0.940 0.000 0.617 93 A CB -1.279 17.229 19.000 -0.820 0.000 0.827 93 A HN 0.544 nan 8.150 nan 0.000 0.443 94 T N -0.060 114.157 114.554 -0.561 0.000 2.635 94 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 94 T C 1.963 176.435 174.700 -0.379 0.000 1.040 94 T CA 1.741 63.685 62.100 -0.260 0.000 1.156 94 T CB -0.839 67.968 68.868 -0.101 0.000 0.863 94 T HN 0.606 nan 8.240 nan 0.000 0.430 95 G N 0.777 109.187 108.800 -0.650 0.000 2.432 95 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.219 95 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.219 95 G C 1.752 176.228 174.900 -0.707 0.000 1.135 95 G CA 0.921 45.416 45.100 -1.007 0.000 0.767 95 G HN 0.605 nan 8.290 nan 0.000 0.550 96 A N 0.427 122.913 122.820 -0.556 0.000 1.929 96 A HA 0.239 4.559 4.320 -0.000 0.000 0.216 96 A C 2.082 179.724 177.584 0.096 0.000 1.176 96 A CA 1.079 53.044 52.037 -0.120 0.000 0.628 96 A CB -0.388 18.454 19.000 -0.263 0.000 0.816 96 A HN 0.227 nan 8.150 nan 0.000 0.444 97 F N 0.230 120.161 119.950 -0.032 0.000 2.146 97 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 97 F C 2.474 178.389 175.800 0.191 0.000 1.096 97 F CA 0.852 58.889 58.000 0.062 0.000 1.275 97 F CB -1.164 37.747 39.000 -0.148 0.000 1.008 97 F HN 0.031 nan 8.300 nan 0.000 0.480 98 V N -0.846 119.221 119.914 0.256 0.000 2.270 98 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 98 V C 2.346 178.609 176.094 0.282 0.000 1.043 98 V CA 1.945 64.370 62.300 0.208 0.000 1.014 98 V CB -1.227 30.665 31.823 0.116 0.000 0.645 98 V HN 0.260 nan 8.190 nan 0.000 0.447 99 S N -0.889 115.014 115.700 0.338 0.000 2.387 99 S HA -0.251 4.219 4.470 -0.000 0.000 0.230 99 S C 1.609 176.449 174.600 0.400 0.000 1.035 99 S CA 1.788 60.265 58.200 0.462 0.000 1.014 99 S CB -0.478 63.025 63.200 0.505 0.000 0.836 99 S HN 0.771 nan 8.310 nan 0.000 0.466 100 W N 2.396 123.852 121.300 0.260 0.000 2.355 100 W HA -0.170 4.490 4.660 0.000 0.000 0.309 100 W C 2.476 179.125 176.519 0.217 0.000 1.206 100 W CA 1.403 58.888 57.345 0.235 0.000 1.284 100 W CB -0.682 28.949 29.460 0.284 0.000 1.145 100 W HN 0.351 nan 8.180 nan 0.000 0.502 101 A N 1.110 124.275 122.820 0.574 0.000 1.851 101 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 101 A C 2.190 179.836 177.584 0.104 0.000 1.195 101 A CA 2.162 54.465 52.037 0.444 0.000 0.622 101 A CB -1.321 17.922 19.000 0.406 0.000 0.831 101 A HN 0.344 nan 8.150 nan 0.000 0.444 102 L N -1.055 120.132 121.223 -0.059 0.000 2.191 102 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 102 L C 2.714 179.375 176.870 -0.348 0.000 1.103 102 L CA 1.567 56.185 54.840 -0.369 0.000 0.769 102 L CB -0.442 41.072 42.059 -0.908 0.000 0.908 102 L HN 0.511 nan 8.230 nan 0.000 0.438 103 R N 0.642 121.034 120.500 -0.180 0.000 2.075 103 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 103 R C 2.057 178.301 176.300 -0.094 0.000 1.126 103 R CA 1.420 57.475 56.100 -0.074 0.000 0.963 103 R CB -0.065 30.161 30.300 -0.123 0.000 0.858 103 R HN 0.388 nan 8.270 nan 0.000 0.435 104 E N -0.126 119.989 120.200 -0.141 0.000 2.110 104 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 104 E C 1.989 178.598 176.600 0.014 0.000 0.988 104 E CA 1.416 57.766 56.400 -0.082 0.000 0.804 104 E CB 0.050 29.727 29.700 -0.038 0.000 0.745 104 E HN 0.180 nan 8.360 nan 0.000 0.458 105 V N 1.793 121.712 119.914 0.007 0.000 2.332 105 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 105 V C 2.081 178.228 176.094 0.088 0.000 1.055 105 V CA 1.897 64.222 62.300 0.041 0.000 1.038 105 V CB -0.434 31.307 31.823 -0.137 0.000 0.651 105 V HN 0.253 nan 8.190 nan 0.000 0.450 106 E N -0.319 119.897 120.200 0.027 0.000 2.106 106 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 106 E C 2.194 178.763 176.600 -0.052 0.000 0.984 106 E CA 1.197 57.629 56.400 0.052 0.000 0.806 106 E CB -0.128 29.664 29.700 0.153 0.000 0.750 106 E HN 0.557 nan 8.360 nan 0.000 0.458 107 I N 0.625 121.136 120.570 -0.098 0.000 2.394 107 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 107 I C 2.364 178.428 176.117 -0.088 0.000 1.136 107 I CA 0.435 61.609 61.300 -0.210 0.000 1.425 107 I CB -0.203 37.711 38.000 -0.144 0.000 1.079 107 I HN 0.243 nan 8.210 nan 0.000 0.425 108 C N 0.720 120.030 119.300 0.017 0.000 2.462 108 C HA -0.110 4.350 4.460 -0.000 0.000 0.278 108 C C 2.926 177.943 174.990 0.045 0.000 1.253 108 C CA 0.748 59.802 59.018 0.059 0.000 1.713 108 C CB -0.996 26.884 27.740 0.233 0.000 2.049 108 C HN 0.428 nan 8.230 nan 0.000 0.477 109 R N 0.868 121.450 120.500 0.137 0.000 2.091 109 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 109 R C 2.250 178.577 176.300 0.044 0.000 1.136 109 R CA 1.570 57.740 56.100 0.117 0.000 0.959 109 R CB -0.322 30.071 30.300 0.156 0.000 0.856 109 R HN 0.547 nan 8.270 nan 0.000 0.437 110 K N 0.976 121.378 120.400 0.005 0.000 2.026 110 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 110 K C 1.765 178.387 176.600 0.037 0.000 1.048 110 K CA 1.206 57.498 56.287 0.008 0.000 0.929 110 K CB 0.001 32.456 32.500 -0.075 0.000 0.713 110 K HN 0.135 nan 8.250 nan 0.000 0.439 111 L N -0.038 121.187 121.223 0.003 0.000 2.552 111 L HA 0.074 4.414 4.340 -0.000 0.000 0.227 111 L C 0.953 177.821 176.870 -0.002 0.000 1.146 111 L CA 0.525 55.367 54.840 0.003 0.000 0.858 111 L CB -0.172 41.848 42.059 -0.065 0.000 0.969 111 L HN 0.601 nan 8.230 nan 0.000 0.451 112 G N 1.725 110.514 108.800 -0.017 0.000 2.221 112 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.265 112 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.265 112 G C 0.185 175.028 174.900 -0.095 0.000 1.041 112 G CA 0.685 45.761 45.100 -0.041 0.000 0.807 112 G HN 0.510 nan 8.290 nan 0.000 0.502 113 I N -2.681 117.805 120.570 -0.140 0.000 2.982 113 I HA 0.912 5.082 4.170 -0.000 0.000 0.312 113 I C 1.033 176.974 176.117 -0.294 0.000 1.041 113 I CA -1.018 60.176 61.300 -0.176 0.000 1.053 113 I CB 1.318 39.234 38.000 -0.141 0.000 1.248 113 I HN 0.184 nan 8.210 nan 0.000 0.471 114 G N 1.006 109.656 108.800 -0.250 0.000 2.750 114 G HA2 0.109 4.069 3.960 -0.000 0.000 0.250 114 G HA3 0.109 4.069 3.960 -0.000 0.000 0.250 114 G C -0.671 174.143 174.900 -0.144 0.000 1.230 114 G CA -0.174 44.800 45.100 -0.210 0.000 0.883 114 G HN 0.688 nan 8.290 nan 0.000 0.573 115 Y N -0.600 119.848 120.300 0.245 0.000 2.708 115 Y HA 0.213 4.763 4.550 -0.000 0.000 0.287 115 Y C 1.894 177.940 175.900 0.243 0.000 1.145 115 Y CA -0.452 57.756 58.100 0.181 0.000 1.249 115 Y CB -0.148 38.371 38.460 0.098 0.000 1.152 115 Y HN 0.557 nan 8.280 nan 0.000 0.532 116 H N -0.618 118.540 119.070 0.148 0.000 2.387 116 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 116 H C 2.014 177.487 175.328 0.242 0.000 1.090 116 H CA 1.766 57.909 56.048 0.158 0.000 1.332 116 H CB -0.204 29.595 29.762 0.062 0.000 1.386 116 H HN 0.359 nan 8.280 nan 0.000 0.516 117 I N 0.920 121.685 120.570 0.325 0.000 2.090 117 I HA -0.159 4.011 4.170 -0.000 0.000 0.236 117 I C -0.345 175.951 176.117 0.298 0.000 1.064 117 I CA 1.038 62.487 61.300 0.249 0.000 1.324 117 I CB -1.362 36.733 38.000 0.159 0.000 1.044 117 I HN 0.243 nan 8.210 nan 0.000 0.399 118 P HA -0.236 nan 4.420 nan 0.000 0.219 118 P C 1.759 179.279 177.300 0.367 0.000 1.146 118 P CA 1.682 64.983 63.100 0.335 0.000 0.808 118 P CB -0.224 31.625 31.700 0.249 0.000 0.779 119 F N 1.702 121.781 119.950 0.216 0.000 2.113 119 F HA 0.013 4.540 4.527 0.000 0.000 0.297 119 F C 2.394 178.339 175.800 0.242 0.000 1.103 119 F CA 1.646 59.763 58.000 0.194 0.000 1.248 119 F CB -0.857 38.216 39.000 0.122 0.000 0.999 119 F HN -0.084 nan 8.300 nan 0.000 0.475 120 A N -0.277 122.664 122.820 0.201 0.000 2.015 120 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 120 A C 2.054 179.740 177.584 0.171 0.000 1.163 120 A CA 1.225 53.280 52.037 0.030 0.000 0.646 120 A CB -1.451 17.602 19.000 0.089 0.000 0.806 120 A HN 0.536 nan 8.150 nan 0.000 0.448 121 F N 1.308 121.308 119.950 0.083 0.000 2.113 121 F HA 0.003 4.530 4.527 -0.000 0.000 0.297 121 F C 2.437 178.287 175.800 0.084 0.000 1.103 121 F CA 0.734 58.787 58.000 0.090 0.000 1.248 121 F CB -0.891 38.192 39.000 0.138 0.000 0.999 121 F HN 0.239 nan 8.300 nan 0.000 0.475 122 A N -0.315 122.497 122.820 -0.012 0.000 2.093 122 A HA -0.239 4.081 4.320 -0.000 0.000 0.222 122 A C 2.053 179.558 177.584 -0.131 0.000 1.162 122 A CA 1.731 53.666 52.037 -0.170 0.000 0.655 122 A CB -1.585 17.358 19.000 -0.094 0.000 0.805 122 A HN 0.423 nan 8.150 nan 0.000 0.461 123 F N -0.359 119.455 119.950 -0.227 0.000 2.259 123 F HA 0.044 4.571 4.527 -0.000 0.000 0.298 123 F C 2.615 178.366 175.800 -0.083 0.000 1.088 123 F CA 0.518 58.435 58.000 -0.137 0.000 1.358 123 F CB -0.510 38.420 39.000 -0.116 0.000 1.040 123 F HN 0.273 nan 8.300 nan 0.000 0.505 124 A N 0.454 123.304 122.820 0.049 0.000 1.840 124 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 124 A C 2.253 179.766 177.584 -0.120 0.000 1.198 124 A CA 1.366 53.394 52.037 -0.014 0.000 0.608 124 A CB -1.107 17.887 19.000 -0.010 0.000 0.839 124 A HN 0.282 nan 8.150 nan 0.000 0.443 125 I N -0.601 119.756 120.570 -0.354 0.000 2.300 125 I HA -0.292 3.878 4.170 -0.000 0.000 0.252 125 I C 2.453 178.561 176.117 -0.015 0.000 1.119 125 I CA 1.407 62.542 61.300 -0.276 0.000 1.384 125 I CB -0.313 37.431 38.000 -0.426 0.000 1.062 125 I HN 0.382 nan 8.210 nan 0.000 0.426 126 L N 0.886 122.080 121.223 -0.048 0.000 2.027 126 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 126 L C 2.650 179.571 176.870 0.085 0.000 1.074 126 L CA 2.071 56.921 54.840 0.017 0.000 0.745 126 L CB -0.634 41.356 42.059 -0.116 0.000 0.898 126 L HN 0.165 nan 8.230 nan 0.000 0.433 127 A N -1.235 121.630 122.820 0.074 0.000 1.908 127 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 127 A C 2.301 179.966 177.584 0.135 0.000 1.181 127 A CA 2.002 54.102 52.037 0.106 0.000 0.627 127 A CB -1.296 17.775 19.000 0.118 0.000 0.818 127 A HN 0.642 nan 8.150 nan 0.000 0.445 128 Y N 0.642 120.957 120.300 0.024 0.000 2.128 128 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 128 Y C 1.855 177.778 175.900 0.038 0.000 1.154 128 Y CA 2.022 60.162 58.100 0.067 0.000 1.149 128 Y CB -0.402 38.070 38.460 0.020 0.000 0.976 128 Y HN 0.210 nan 8.280 nan 0.000 0.505 129 L N -0.819 120.276 121.223 -0.213 0.000 2.362 129 L HA -0.158 4.182 4.340 -0.000 0.000 0.219 129 L C 2.168 178.643 176.870 -0.659 0.000 1.134 129 L CA 1.298 55.812 54.840 -0.544 0.000 0.807 129 L CB -0.657 41.131 42.059 -0.452 0.000 0.927 129 L HN 0.227 nan 8.230 nan 0.000 0.447 130 T N -0.042 114.422 114.554 -0.149 0.000 2.904 130 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 130 T C 1.911 176.649 174.700 0.063 0.000 1.059 130 T CA 0.968 63.136 62.100 0.114 0.000 1.137 130 T CB 0.080 69.059 68.868 0.186 0.000 0.879 130 T HN 0.214 nan 8.240 nan 0.000 0.467 131 L N 0.861 122.104 121.223 0.034 0.000 2.168 131 L HA 0.108 4.448 4.340 -0.000 0.000 0.203 131 L C 2.488 179.381 176.870 0.038 0.000 1.078 131 L CA 0.719 55.648 54.840 0.148 0.000 0.780 131 L CB -0.342 41.907 42.059 0.317 0.000 0.939 131 L HN 0.198 nan 8.230 nan 0.000 0.451 132 V N -3.683 116.115 119.914 -0.193 0.000 3.649 132 V HA 0.086 4.206 4.120 -0.000 0.000 0.275 132 V C 1.411 177.480 176.094 -0.041 0.000 1.281 132 V CA 0.584 62.783 62.300 -0.167 0.000 1.143 132 V CB 0.541 32.092 31.823 -0.453 0.000 0.892 132 V HN 0.374 nan 8.190 nan 0.000 0.441 133 L N -2.615 118.474 121.223 -0.223 0.000 2.678 133 L HA 0.373 4.713 4.340 -0.000 0.000 0.187 133 L C 2.151 178.914 176.870 -0.178 0.000 1.073 133 L CA 0.479 55.192 54.840 -0.212 0.000 0.883 133 L CB 0.268 42.022 42.059 -0.509 0.000 1.501 133 L HN 0.158 nan 8.230 nan 0.000 0.488 134 F N 0.723 120.703 119.950 0.049 0.000 2.098 134 F HA -0.018 4.509 4.527 -0.000 0.000 0.294 134 F C 2.705 178.528 175.800 0.037 0.000 1.107 134 F CA 1.440 59.458 58.000 0.030 0.000 1.234 134 F CB -1.024 37.985 39.000 0.015 0.000 1.002 134 F HN 0.013 nan 8.300 nan 0.000 0.472 135 R N 0.567 121.200 120.500 0.222 0.000 2.080 135 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 135 R C -0.600 175.791 176.300 0.151 0.000 1.137 135 R CA 1.851 58.061 56.100 0.184 0.000 0.943 135 R CB -1.466 28.963 30.300 0.215 0.000 0.846 135 R HN 0.149 nan 8.270 nan 0.000 0.431 136 P HA -0.132 nan 4.420 nan 0.000 0.215 136 P C 1.344 178.599 177.300 -0.075 0.000 1.157 136 P CA 1.143 64.303 63.100 0.101 0.000 0.868 136 P CB 0.035 31.783 31.700 0.079 0.000 0.788 137 V N -1.065 118.759 119.914 -0.149 0.000 2.407 137 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 137 V C 2.305 178.360 176.094 -0.066 0.000 1.055 137 V CA 1.775 63.953 62.300 -0.204 0.000 1.049 137 V CB -1.078 30.681 31.823 -0.106 0.000 0.662 137 V HN 0.132 nan 8.190 nan 0.000 0.455 138 M N -1.501 118.110 119.600 0.019 0.000 2.319 138 M HA -0.045 4.435 4.480 -0.000 0.000 0.265 138 M C 1.855 178.169 176.300 0.023 0.000 1.068 138 M CA 1.583 56.903 55.300 0.033 0.000 1.118 138 M CB -0.162 32.477 32.600 0.065 0.000 1.395 138 M HN 0.273 nan 8.290 nan 0.000 0.435 139 M N -0.520 119.105 119.600 0.042 0.000 2.428 139 M HA 0.195 4.675 4.480 -0.000 0.000 0.239 139 M C 0.713 177.089 176.300 0.126 0.000 1.121 139 M CA 0.006 55.345 55.300 0.065 0.000 1.019 139 M CB 0.314 32.934 32.600 0.033 0.000 1.485 139 M HN 0.432 nan 8.290 nan 0.000 0.484 140 G N 2.301 111.104 108.800 0.004 0.000 2.371 140 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.299 140 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.299 140 G C -0.185 174.646 174.900 -0.114 0.000 1.014 140 G CA 0.294 45.347 45.100 -0.078 0.000 1.097 140 G HN 0.786 nan 8.290 nan 0.000 0.512 141 A N -1.296 121.394 122.820 -0.217 0.000 2.498 141 A HA 0.494 4.814 4.320 -0.000 0.000 0.305 141 A C 0.205 177.589 177.584 -0.332 0.000 1.031 141 A CA 0.202 52.045 52.037 -0.324 0.000 0.998 141 A CB -0.267 18.468 19.000 -0.441 0.000 1.429 141 A HN 0.878 nan 8.150 nan 0.000 0.387 142 W N 2.014 123.227 121.300 -0.145 0.000 2.662 142 W HA 0.078 4.738 4.660 -0.000 0.000 0.249 142 W C 1.828 178.116 176.519 -0.385 0.000 1.251 142 W CA 1.096 58.313 57.345 -0.213 0.000 1.277 142 W CB 0.372 29.704 29.460 -0.213 0.000 1.140 142 W HN 0.890 nan 8.180 nan 0.000 0.645 143 G N -1.216 107.436 108.800 -0.247 0.000 2.712 143 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.212 143 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.212 143 G C 0.683 175.460 174.900 -0.205 0.000 1.142 143 G CA 0.224 45.132 45.100 -0.320 0.000 0.789 143 G HN 0.282 nan 8.290 nan 0.000 0.535 144 Y N 0.971 121.320 120.300 0.082 0.000 2.461 144 Y HA 0.559 5.109 4.550 -0.000 0.000 0.277 144 Y C 1.621 177.708 175.900 0.312 0.000 1.182 144 Y CA -1.006 57.227 58.100 0.222 0.000 1.276 144 Y CB -0.388 38.173 38.460 0.169 0.000 1.087 144 Y HN 0.212 nan 8.280 nan 0.000 0.519 145 A N 0.431 123.354 122.820 0.172 0.000 2.257 145 A HA 0.564 4.884 4.320 -0.000 0.000 0.289 145 A C -0.235 177.115 177.584 -0.390 0.000 1.095 145 A CA -0.560 51.451 52.037 -0.042 0.000 0.836 145 A CB -0.017 18.917 19.000 -0.110 0.000 1.111 145 A HN 0.264 nan 8.150 nan 0.000 0.497 146 F N -0.329 119.100 119.950 -0.870 0.000 2.380 146 F HA 0.776 5.303 4.527 -0.000 0.000 0.321 146 F C -2.419 173.040 175.800 -0.568 0.000 1.103 146 F CA -2.960 54.221 58.000 -1.366 0.000 1.067 146 F CB 0.427 38.441 39.000 -1.643 0.000 1.265 146 F HN 0.311 nan 8.300 nan 0.000 0.517 147 P HA 0.173 nan 4.420 nan 0.000 0.281 147 P C -1.703 175.623 177.300 0.042 0.000 1.264 147 P CA -0.307 62.611 63.100 -0.303 0.000 0.824 147 P CB 0.987 32.372 31.700 -0.524 0.000 1.092 148 Y N 0.143 120.459 120.300 0.026 0.000 2.751 148 Y HA 0.592 5.142 4.550 -0.000 0.000 0.333 148 Y C 1.149 177.066 175.900 0.029 0.000 1.122 148 Y CA -0.627 57.498 58.100 0.041 0.000 1.367 148 Y CB 0.180 38.633 38.460 -0.011 0.000 1.242 148 Y HN 0.486 nan 8.280 nan 0.000 0.505 149 G N 2.061 111.019 108.800 0.264 0.000 2.761 149 G HA2 0.351 4.311 3.960 -0.000 0.000 0.296 149 G HA3 0.351 4.311 3.960 -0.000 0.000 0.296 149 G C 0.307 175.439 174.900 0.387 0.000 1.416 149 G CA -0.760 44.489 45.100 0.248 0.000 1.105 149 G HN 0.208 nan 8.290 nan 0.000 0.565 150 I N -0.122 120.633 120.570 0.308 0.000 2.103 150 I HA -0.206 3.964 4.170 -0.000 0.000 0.241 150 I C 1.826 177.976 176.117 0.054 0.000 1.036 150 I CA 2.018 63.453 61.300 0.224 0.000 1.300 150 I CB -0.700 37.428 38.000 0.213 0.000 1.010 150 I HN 0.721 nan 8.210 nan 0.000 0.406 151 W N -0.015 121.358 121.300 0.121 0.000 2.792 151 W HA 0.049 4.709 4.660 0.000 0.000 0.262 151 W C 2.752 179.298 176.519 0.044 0.000 1.212 151 W CA 0.858 58.222 57.345 0.032 0.000 1.433 151 W CB -1.079 28.411 29.460 0.051 0.000 1.004 151 W HN 0.147 nan 8.180 nan 0.000 0.608 152 T N -0.748 114.010 114.554 0.340 0.000 2.849 152 T HA -0.295 4.055 4.350 -0.000 0.000 0.270 152 T C 1.727 176.584 174.700 0.262 0.000 1.066 152 T CA 2.000 64.263 62.100 0.273 0.000 1.130 152 T CB -0.664 68.326 68.868 0.202 0.000 0.864 152 T HN 0.458 nan 8.240 nan 0.000 0.481 153 H N 0.015 119.201 119.070 0.193 0.000 2.535 153 H HA 0.162 4.718 4.556 -0.000 0.000 0.273 153 H C 2.068 177.542 175.328 0.242 0.000 0.983 153 H CA 0.312 56.494 56.048 0.223 0.000 1.238 153 H CB -0.334 29.551 29.762 0.205 0.000 1.412 153 H HN 0.307 nan 8.280 nan 0.000 0.562 154 L N 1.341 122.398 121.223 -0.276 0.000 2.109 154 L HA -0.107 4.232 4.340 -0.000 0.000 0.207 154 L C 1.714 178.619 176.870 0.059 0.000 1.086 154 L CA 1.330 56.045 54.840 -0.209 0.000 0.760 154 L CB -0.550 41.394 42.059 -0.191 0.000 0.910 154 L HN 0.225 nan 8.230 nan 0.000 0.437 155 D N -0.919 119.575 120.400 0.157 0.000 2.092 155 D HA -0.265 4.375 4.640 -0.000 0.000 0.193 155 D C 1.750 178.164 176.300 0.190 0.000 0.994 155 D CA 1.116 55.225 54.000 0.182 0.000 0.828 155 D CB -0.485 40.448 40.800 0.221 0.000 0.963 155 D HN 0.356 nan 8.370 nan 0.000 0.450 156 W N 1.745 123.110 121.300 0.108 0.000 2.305 156 W HA -0.296 4.364 4.660 -0.000 0.000 0.308 156 W C 2.120 178.678 176.519 0.064 0.000 1.226 156 W CA 1.871 59.290 57.345 0.124 0.000 1.253 156 W CB -0.375 29.202 29.460 0.194 0.000 1.146 156 W HN -0.187 nan 8.180 nan 0.000 0.507 157 V N -0.267 119.773 119.914 0.210 0.000 2.237 157 V HA -0.354 3.766 4.120 -0.000 0.000 0.245 157 V C 2.446 178.396 176.094 -0.240 0.000 1.046 157 V CA 2.274 64.540 62.300 -0.057 0.000 1.007 157 V CB -1.601 30.249 31.823 0.044 0.000 0.638 157 V HN 0.274 nan 8.190 nan 0.000 0.445 158 S N -0.163 115.480 115.700 -0.095 0.000 2.370 158 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 158 S C 1.910 176.492 174.600 -0.031 0.000 1.033 158 S CA 1.764 59.931 58.200 -0.055 0.000 1.011 158 S CB -0.442 62.812 63.200 0.091 0.000 0.852 158 S HN 0.655 nan 8.310 nan 0.000 0.457 159 N N 0.797 119.458 118.700 -0.065 0.000 2.051 159 N HA -0.056 4.684 4.740 -0.000 0.000 0.192 159 N C 1.868 177.265 175.510 -0.188 0.000 1.049 159 N CA 1.810 54.822 53.050 -0.064 0.000 0.845 159 N CB -1.356 37.096 38.487 -0.059 0.000 1.031 159 N HN 0.336 nan 8.380 nan 0.000 0.425 160 T N 0.682 114.975 114.554 -0.435 0.000 2.760 160 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 160 T C 1.835 176.357 174.700 -0.296 0.000 1.047 160 T CA 1.554 63.371 62.100 -0.472 0.000 1.139 160 T CB -0.724 67.521 68.868 -1.039 0.000 0.855 160 T HN 0.458 nan 8.240 nan 0.000 0.471 161 G N 0.043 108.590 108.800 -0.422 0.000 2.464 161 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.214 161 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.214 161 G C 1.033 175.892 174.900 -0.069 0.000 1.218 161 G CA 0.261 45.083 45.100 -0.464 0.000 0.794 161 G HN 0.484 nan 8.290 nan 0.000 0.542 162 Y N 1.921 122.210 120.300 -0.019 0.000 2.680 162 Y HA 0.019 4.569 4.550 -0.000 0.000 0.303 162 Y C 2.959 178.846 175.900 -0.022 0.000 1.166 162 Y CA 1.010 59.126 58.100 0.028 0.000 1.344 162 Y CB -0.541 37.914 38.460 -0.008 0.000 1.002 162 Y HN 0.118 nan 8.280 nan 0.000 0.537 163 T N -1.516 113.033 114.554 -0.008 0.000 3.007 163 T HA -0.155 4.195 4.350 -0.000 0.000 0.270 163 T C 0.345 174.714 174.700 -0.551 0.000 1.107 163 T CA 1.261 63.149 62.100 -0.353 0.000 1.118 163 T CB -0.322 68.157 68.868 -0.648 0.000 0.889 163 T HN 0.398 nan 8.240 nan 0.000 0.506 164 Y N 0.436 120.879 120.300 0.238 0.000 2.706 164 Y HA 0.495 5.045 4.550 -0.000 0.000 0.255 164 Y C 1.390 177.490 175.900 0.333 0.000 1.163 164 Y CA -0.515 57.754 58.100 0.282 0.000 1.174 164 Y CB 0.250 38.973 38.460 0.437 0.000 1.200 164 Y HN 0.288 nan 8.280 nan 0.000 0.544 165 G N 1.118 110.145 108.800 0.377 0.000 2.615 165 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 165 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 165 G C -0.567 174.585 174.900 0.420 0.000 1.339 165 G CA -0.662 44.656 45.100 0.362 0.000 0.884 165 G HN 0.299 nan 8.290 nan 0.000 0.559 166 N N 0.609 119.546 118.700 0.395 0.000 2.417 166 N HA 0.123 4.863 4.740 -0.000 0.000 0.272 166 N C 1.073 176.786 175.510 0.339 0.000 1.304 166 N CA 0.132 53.373 53.050 0.319 0.000 0.906 166 N CB -0.040 38.717 38.487 0.450 0.000 1.135 166 N HN 0.560 nan 8.380 nan 0.000 0.483 167 F N 3.889 123.790 119.950 -0.082 0.000 2.641 167 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 167 F C 1.689 177.329 175.800 -0.267 0.000 1.146 167 F CA 0.896 58.812 58.000 -0.141 0.000 1.464 167 F CB -0.178 38.612 39.000 -0.350 0.000 1.101 167 F HN 0.741 nan 8.300 nan 0.000 0.585 168 H N -2.412 116.588 119.070 -0.116 0.000 2.460 168 H HA -0.234 4.322 4.556 -0.000 0.000 0.297 168 H C 1.399 176.485 175.328 -0.403 0.000 1.103 168 H CA 1.515 57.413 56.048 -0.249 0.000 1.292 168 H CB -0.132 29.478 29.762 -0.252 0.000 1.376 168 H HN 0.314 nan 8.280 nan 0.000 0.531 169 Y N 0.291 120.582 120.300 -0.016 0.000 2.561 169 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 169 Y C 1.245 177.073 175.900 -0.120 0.000 1.141 169 Y CA -0.092 58.064 58.100 0.094 0.000 1.303 169 Y CB -0.024 38.657 38.460 0.368 0.000 1.015 169 Y HN 0.160 nan 8.280 nan 0.000 0.547 170 N N 2.910 121.146 118.700 -0.774 0.000 2.434 170 N HA -0.053 4.687 4.740 -0.000 0.000 0.268 170 N C -1.655 173.329 175.510 -0.878 0.000 1.256 170 N CA -1.082 50.953 53.050 -1.692 0.000 0.914 170 N CB 0.979 38.088 38.487 -2.295 0.000 1.088 170 N HN 0.076 nan 8.380 nan 0.000 0.478 171 P HA -0.207 nan 4.420 nan 0.000 0.215 171 P C 0.843 177.951 177.300 -0.319 0.000 1.157 171 P CA 1.703 64.506 63.100 -0.495 0.000 0.874 171 P CB 0.124 31.264 31.700 -0.934 0.000 0.790 172 A N -0.033 122.567 122.820 -0.367 0.000 1.873 172 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 172 A C 2.495 180.056 177.584 -0.037 0.000 1.186 172 A CA 1.594 53.584 52.037 -0.079 0.000 0.616 172 A CB -2.149 16.816 19.000 -0.059 0.000 0.823 172 A HN 0.249 nan 8.150 nan 0.000 0.442 173 H N -0.707 118.197 119.070 -0.277 0.000 2.466 173 H HA -0.137 4.419 4.556 -0.000 0.000 0.297 173 H C 1.864 177.090 175.328 -0.169 0.000 1.113 173 H CA 2.039 57.974 56.048 -0.190 0.000 1.273 173 H CB -0.172 29.390 29.762 -0.334 0.000 1.371 173 H HN 0.484 nan 8.280 nan 0.000 0.528 174 M N -0.294 119.251 119.600 -0.091 0.000 2.200 174 M HA -0.082 4.398 4.480 -0.000 0.000 0.265 174 M C 2.274 178.466 176.300 -0.180 0.000 1.066 174 M CA 1.080 56.302 55.300 -0.130 0.000 1.127 174 M CB 0.142 32.674 32.600 -0.113 0.000 1.379 174 M HN 0.213 nan 8.290 nan 0.000 0.420 175 I N -0.637 119.834 120.570 -0.164 0.000 2.406 175 I HA -0.158 4.012 4.170 -0.000 0.000 0.249 175 I C 2.498 178.492 176.117 -0.205 0.000 1.122 175 I CA 0.852 61.986 61.300 -0.277 0.000 1.431 175 I CB -0.405 37.373 38.000 -0.370 0.000 1.087 175 I HN 0.237 nan 8.210 nan 0.000 0.424 176 A N 1.105 123.924 122.820 -0.001 0.000 1.902 176 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 176 A C 2.267 179.909 177.584 0.097 0.000 1.181 176 A CA 1.396 53.546 52.037 0.189 0.000 0.623 176 A CB -0.796 18.333 19.000 0.214 0.000 0.818 176 A HN 0.370 nan 8.150 nan 0.000 0.443 177 I N 0.114 120.560 120.570 -0.207 0.000 2.361 177 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 177 I C 2.468 178.306 176.117 -0.464 0.000 1.133 177 I CA 1.327 62.350 61.300 -0.461 0.000 1.413 177 I CB -0.171 37.478 38.000 -0.586 0.000 1.073 177 I HN 0.251 nan 8.210 nan 0.000 0.424 178 S N 0.516 116.057 115.700 -0.264 0.000 2.371 178 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 178 S C 1.785 176.312 174.600 -0.121 0.000 1.029 178 S CA 1.160 59.242 58.200 -0.197 0.000 0.978 178 S CB -0.318 62.675 63.200 -0.344 0.000 0.833 178 S HN 0.260 nan 8.310 nan 0.000 0.466 179 F N 0.751 120.651 119.950 -0.084 0.000 2.206 179 F HA 0.131 4.658 4.527 -0.000 0.000 0.298 179 F C 1.848 177.587 175.800 -0.102 0.000 1.090 179 F CA 0.164 58.104 58.000 -0.099 0.000 1.323 179 F CB -0.765 38.150 39.000 -0.142 0.000 1.028 179 F HN 0.112 nan 8.300 nan 0.000 0.492 180 F N -0.913 119.085 119.950 0.081 0.000 2.102 180 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 180 F C 2.286 178.161 175.800 0.125 0.000 1.105 180 F CA 1.379 59.394 58.000 0.025 0.000 1.239 180 F CB -0.817 38.103 39.000 -0.133 0.000 0.991 180 F HN -0.141 nan 8.300 nan 0.000 0.474 181 F N 0.231 120.301 119.950 0.200 0.000 2.102 181 F HA -0.187 4.339 4.527 -0.000 0.000 0.298 181 F C 2.643 178.482 175.800 0.065 0.000 1.105 181 F CA 1.628 59.688 58.000 0.100 0.000 1.239 181 F CB -1.770 37.252 39.000 0.036 0.000 0.991 181 F HN -0.135 nan 8.300 nan 0.000 0.474 182 T N -0.312 114.393 114.554 0.251 0.000 2.720 182 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 182 T C 1.785 176.556 174.700 0.119 0.000 1.037 182 T CA 1.726 63.912 62.100 0.142 0.000 1.144 182 T CB -0.658 68.273 68.868 0.105 0.000 0.864 182 T HN 0.238 nan 8.240 nan 0.000 0.444 183 N N 1.213 119.980 118.700 0.112 0.000 2.104 183 N HA -0.112 4.628 4.740 -0.000 0.000 0.190 183 N C 1.854 177.410 175.510 0.077 0.000 1.024 183 N CA 1.465 54.547 53.050 0.053 0.000 0.853 183 N CB -0.338 38.131 38.487 -0.029 0.000 1.008 183 N HN 0.374 nan 8.380 nan 0.000 0.424 184 A N 0.481 123.379 122.820 0.129 0.000 1.930 184 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 184 A C 2.263 179.907 177.584 0.099 0.000 1.175 184 A CA 0.824 52.936 52.037 0.125 0.000 0.627 184 A CB -0.784 18.318 19.000 0.169 0.000 0.815 184 A HN 0.455 nan 8.150 nan 0.000 0.443 185 L N -0.535 120.747 121.223 0.098 0.000 1.994 185 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 185 L C 2.910 179.832 176.870 0.087 0.000 1.071 185 L CA 1.612 56.501 54.840 0.081 0.000 0.745 185 L CB -0.465 41.636 42.059 0.071 0.000 0.892 185 L HN 0.412 nan 8.230 nan 0.000 0.431 186 A N -0.498 122.365 122.820 0.072 0.000 1.940 186 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 186 A C 2.101 179.731 177.584 0.077 0.000 1.176 186 A CA 1.877 53.949 52.037 0.058 0.000 0.631 186 A CB -0.727 18.283 19.000 0.017 0.000 0.814 186 A HN 0.470 nan 8.150 nan 0.000 0.446 187 L N -0.456 120.810 121.223 0.071 0.000 2.044 187 L HA 0.022 4.362 4.340 -0.000 0.000 0.205 187 L C 2.751 179.683 176.870 0.103 0.000 1.075 187 L CA 2.032 56.922 54.840 0.083 0.000 0.747 187 L CB -0.852 41.247 42.059 0.067 0.000 0.903 187 L HN 0.337 nan 8.230 nan 0.000 0.435 188 A N -0.493 122.381 122.820 0.091 0.000 1.908 188 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 188 A C 2.274 179.919 177.584 0.101 0.000 1.181 188 A CA 2.158 54.245 52.037 0.082 0.000 0.627 188 A CB -0.905 18.139 19.000 0.074 0.000 0.818 188 A HN 0.488 nan 8.150 nan 0.000 0.445 189 L N -1.925 119.385 121.223 0.145 0.000 1.988 189 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 189 L C 2.686 179.686 176.870 0.217 0.000 1.071 189 L CA 1.929 56.898 54.840 0.216 0.000 0.744 189 L CB -0.869 41.375 42.059 0.308 0.000 0.893 189 L HN 0.639 nan 8.230 nan 0.000 0.433 190 H N 0.114 119.248 119.070 0.107 0.000 2.357 190 H HA -0.186 4.370 4.556 -0.000 0.000 0.296 190 H C 1.984 177.341 175.328 0.050 0.000 1.108 190 H CA 1.824 57.912 56.048 0.066 0.000 1.273 190 H CB -0.423 29.316 29.762 -0.039 0.000 1.367 190 H HN 0.296 nan 8.280 nan 0.000 0.498 191 G N -0.539 108.224 108.800 -0.061 0.000 2.402 191 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 191 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 191 G C 1.906 176.741 174.900 -0.109 0.000 1.162 191 G CA 0.841 45.865 45.100 -0.127 0.000 0.777 191 G HN 0.628 nan 8.290 nan 0.000 0.539 192 A N 0.043 122.834 122.820 -0.048 0.000 1.969 192 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 192 A C 2.282 179.799 177.584 -0.112 0.000 1.169 192 A CA 1.411 53.411 52.037 -0.063 0.000 0.635 192 A CB -0.298 18.687 19.000 -0.025 0.000 0.810 192 A HN 0.365 nan 8.150 nan 0.000 0.445 193 L N -0.166 121.010 121.223 -0.079 0.000 1.961 193 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 193 L C 2.472 179.267 176.870 -0.126 0.000 1.075 193 L CA 2.029 56.815 54.840 -0.091 0.000 0.749 193 L CB -0.704 41.419 42.059 0.106 0.000 0.890 193 L HN 0.163 nan 8.230 nan 0.000 0.433 194 V N 0.018 119.836 119.914 -0.160 0.000 2.250 194 V HA -0.379 3.741 4.120 -0.000 0.000 0.250 194 V C 2.598 178.620 176.094 -0.120 0.000 1.060 194 V CA 2.377 64.592 62.300 -0.143 0.000 1.030 194 V CB -0.777 30.911 31.823 -0.225 0.000 0.643 194 V HN 0.464 nan 8.190 nan 0.000 0.445 195 L N 0.890 122.036 121.223 -0.129 0.000 2.042 195 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 195 L C 2.615 179.417 176.870 -0.113 0.000 1.076 195 L CA 1.978 56.756 54.840 -0.103 0.000 0.749 195 L CB -0.711 41.294 42.059 -0.089 0.000 0.893 195 L HN 0.596 nan 8.230 nan 0.000 0.432 196 S N -0.731 114.881 115.700 -0.146 0.000 2.515 196 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 196 S C 1.820 176.316 174.600 -0.172 0.000 0.987 196 S CA 0.605 58.699 58.200 -0.177 0.000 0.936 196 S CB -0.015 63.027 63.200 -0.264 0.000 0.766 196 S HN 0.360 nan 8.310 nan 0.000 0.528 197 A N 1.241 123.973 122.820 -0.146 0.000 1.973 197 A HA 0.726 5.046 4.320 -0.000 0.000 0.210 197 A C 2.296 179.811 177.584 -0.114 0.000 1.200 197 A CA 0.667 52.626 52.037 -0.130 0.000 0.707 197 A CB -0.939 18.008 19.000 -0.088 0.000 0.862 197 A HN 0.720 nan 8.150 nan 0.000 0.461 198 A N -0.483 122.281 122.820 -0.093 0.000 2.072 198 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 198 A C 0.781 178.320 177.584 -0.076 0.000 1.156 198 A CA 0.540 52.531 52.037 -0.076 0.000 0.701 198 A CB -0.092 18.872 19.000 -0.061 0.000 0.816 198 A HN 0.390 nan 8.150 nan 0.000 0.458 199 N N 0.977 119.627 118.700 -0.084 0.000 2.813 199 N HA 0.232 4.972 4.740 -0.000 0.000 0.282 199 N C -2.885 172.573 175.510 -0.086 0.000 1.748 199 N CA -0.829 52.176 53.050 -0.075 0.000 0.860 199 N CB 1.200 39.648 38.487 -0.066 0.000 1.204 199 N HN 0.383 nan 8.380 nan 0.000 0.490 200 P HA 0.105 nan 4.420 nan 0.000 0.286 200 P C -0.099 177.157 177.300 -0.074 0.000 1.293 200 P CA -0.189 62.853 63.100 -0.097 0.000 0.770 200 P CB 1.236 32.871 31.700 -0.108 0.000 1.206 201 E N -0.200 119.960 120.200 -0.067 0.000 2.437 201 E HA -0.013 4.337 4.350 -0.000 0.000 0.263 201 E C 0.534 177.108 176.600 -0.044 0.000 1.030 201 E CA -0.161 56.209 56.400 -0.050 0.000 0.934 201 E CB 0.212 29.887 29.700 -0.043 0.000 0.943 201 E HN 0.293 nan 8.360 nan 0.000 0.444 202 K N 1.128 121.507 120.400 -0.036 0.000 2.578 202 K HA -0.194 4.126 4.320 -0.000 0.000 0.279 202 K C 0.886 177.468 176.600 -0.029 0.000 0.983 202 K CA 1.138 57.407 56.287 -0.031 0.000 1.078 202 K CB -0.108 32.377 32.500 -0.024 0.000 0.852 202 K HN 0.796 nan 8.250 nan 0.000 0.490 203 G N 2.750 111.533 108.800 -0.029 0.000 2.196 203 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.268 203 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.268 203 G C 0.053 174.935 174.900 -0.030 0.000 0.975 203 G CA 0.808 45.892 45.100 -0.026 0.000 0.648 203 G HN 0.633 nan 8.290 nan 0.000 0.538 204 K N 0.395 120.771 120.400 -0.039 0.000 2.109 204 K HA 0.406 4.726 4.320 -0.000 0.000 0.243 204 K C 0.473 177.040 176.600 -0.056 0.000 1.006 204 K CA -0.608 55.651 56.287 -0.046 0.000 0.917 204 K CB 0.820 33.288 32.500 -0.053 0.000 1.081 204 K HN 0.366 nan 8.250 nan 0.000 0.468 205 E N 1.272 121.434 120.200 -0.063 0.000 2.366 205 E HA 0.038 4.388 4.350 -0.000 0.000 0.266 205 E C -0.214 176.321 176.600 -0.109 0.000 1.051 205 E CA -0.171 56.186 56.400 -0.072 0.000 0.884 205 E CB 0.871 30.533 29.700 -0.064 0.000 1.006 205 E HN 0.304 nan 8.360 nan 0.000 0.417 206 M N 3.061 122.603 119.600 -0.098 0.000 2.303 206 M HA -0.002 4.478 4.480 -0.000 0.000 0.350 206 M C 0.224 176.421 176.300 -0.172 0.000 1.518 206 M CA 0.235 55.466 55.300 -0.114 0.000 1.070 206 M CB 0.194 32.747 32.600 -0.078 0.000 1.910 206 M HN 0.347 nan 8.290 nan 0.000 0.458 207 R N 1.675 122.024 120.500 -0.252 0.000 3.064 207 R HA 0.308 4.648 4.340 -0.000 0.000 0.280 207 R C 0.177 176.356 176.300 -0.202 0.000 1.182 207 R CA 0.437 56.264 56.100 -0.456 0.000 1.155 207 R CB 0.346 30.366 30.300 -0.465 0.000 1.112 207 R HN 0.785 nan 8.270 nan 0.000 0.564 208 T N -3.405 111.124 114.554 -0.042 0.000 2.887 208 T HA 0.404 4.754 4.350 -0.000 0.000 0.292 208 T C -2.097 172.693 174.700 0.150 0.000 1.087 208 T CA -1.740 60.422 62.100 0.103 0.000 1.009 208 T CB 1.907 70.874 68.868 0.165 0.000 1.203 208 T HN 0.345 nan 8.240 nan 0.000 0.518 209 P HA -0.116 nan 4.420 nan 0.000 0.217 209 P C 0.498 177.864 177.300 0.110 0.000 1.148 209 P CA 1.372 64.530 63.100 0.095 0.000 0.828 209 P CB -0.096 31.644 31.700 0.067 0.000 0.783 210 D N -0.428 120.038 120.400 0.111 0.000 2.104 210 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 210 D C 1.892 178.206 176.300 0.024 0.000 0.994 210 D CA 1.376 55.403 54.000 0.044 0.000 0.830 210 D CB -1.239 39.556 40.800 -0.009 0.000 0.959 210 D HN 0.362 nan 8.370 nan 0.000 0.452 211 H N 0.392 119.481 119.070 0.032 0.000 2.456 211 H HA 0.016 4.572 4.556 -0.000 0.000 0.296 211 H C 1.861 177.234 175.328 0.075 0.000 1.079 211 H CA 1.044 57.116 56.048 0.039 0.000 1.322 211 H CB -0.014 29.752 29.762 0.007 0.000 1.388 211 H HN 0.309 nan 8.280 nan 0.000 0.538 212 E N 0.277 120.594 120.200 0.195 0.000 2.016 212 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 212 E C 1.613 178.358 176.600 0.242 0.000 0.985 212 E CA 1.016 57.534 56.400 0.197 0.000 0.802 212 E CB 0.055 29.856 29.700 0.168 0.000 0.762 212 E HN 0.455 nan 8.360 nan 0.000 0.448 213 D N 0.248 120.747 120.400 0.164 0.000 2.190 213 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 213 D C 1.922 178.284 176.300 0.104 0.000 0.992 213 D CA 1.234 55.305 54.000 0.118 0.000 0.854 213 D CB -0.243 40.580 40.800 0.038 0.000 0.936 213 D HN 0.138 nan 8.370 nan 0.000 0.462 214 T N 0.663 115.270 114.554 0.088 0.000 2.639 214 T HA -0.161 4.189 4.350 -0.000 0.000 0.261 214 T C 1.694 176.447 174.700 0.088 0.000 1.053 214 T CA 0.813 62.946 62.100 0.055 0.000 1.158 214 T CB -0.661 68.213 68.868 0.011 0.000 0.863 214 T HN 0.115 nan 8.240 nan 0.000 0.413 215 F N 1.447 121.386 119.950 -0.018 0.000 2.063 215 F HA -0.248 4.279 4.527 -0.000 0.000 0.297 215 F C 1.811 177.543 175.800 -0.112 0.000 1.099 215 F CA 1.387 59.334 58.000 -0.087 0.000 1.220 215 F CB -0.718 38.188 39.000 -0.157 0.000 0.972 215 F HN 0.088 nan 8.300 nan 0.000 0.487 216 F N 0.594 120.438 119.950 -0.176 0.000 2.146 216 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 216 F C 2.583 178.263 175.800 -0.200 0.000 1.096 216 F CA 1.649 59.489 58.000 -0.267 0.000 1.275 216 F CB -0.810 38.148 39.000 -0.070 0.000 1.008 216 F HN -0.131 nan 8.300 nan 0.000 0.480 217 R N 0.166 120.703 120.500 0.062 0.000 2.083 217 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 217 R C 1.854 178.140 176.300 -0.023 0.000 1.137 217 R CA 1.793 57.908 56.100 0.025 0.000 0.951 217 R CB -0.636 29.670 30.300 0.010 0.000 0.851 217 R HN 0.172 nan 8.270 nan 0.000 0.434 218 D N 0.573 120.929 120.400 -0.075 0.000 2.116 218 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 218 D C 1.755 177.975 176.300 -0.133 0.000 0.998 218 D CA 1.028 54.971 54.000 -0.095 0.000 0.836 218 D CB -0.260 40.476 40.800 -0.106 0.000 0.951 218 D HN 0.037 nan 8.370 nan 0.000 0.449 219 L N 0.270 121.339 121.223 -0.257 0.000 1.973 219 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 219 L C 1.992 178.819 176.870 -0.073 0.000 1.073 219 L CA 1.513 56.203 54.840 -0.249 0.000 0.746 219 L CB -0.287 41.447 42.059 -0.542 0.000 0.891 219 L HN 0.121 nan 8.230 nan 0.000 0.433 220 V N -4.048 115.878 119.914 0.020 0.000 3.528 220 V HA 0.575 4.695 4.120 -0.000 0.000 0.294 220 V C 1.357 177.498 176.094 0.079 0.000 1.404 220 V CA 0.395 62.739 62.300 0.073 0.000 1.065 220 V CB -0.159 31.748 31.823 0.141 0.000 0.904 220 V HN 0.632 nan 8.190 nan 0.000 0.435 221 G N -0.018 108.823 108.800 0.069 0.000 2.284 221 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.247 221 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.247 221 G C -0.126 174.864 174.900 0.150 0.000 1.012 221 G CA 0.630 45.779 45.100 0.081 0.000 0.618 221 G HN 1.050 nan 8.290 nan 0.000 0.521 222 Y N 0.660 120.967 120.300 0.011 0.000 2.634 222 Y HA 0.721 5.271 4.550 -0.000 0.000 0.340 222 Y C -0.537 175.360 175.900 -0.005 0.000 1.058 222 Y CA -0.664 57.433 58.100 -0.005 0.000 1.081 222 Y CB 2.280 40.720 38.460 -0.033 0.000 1.295 222 Y HN 0.528 nan 8.280 nan 0.000 0.487 223 S N 4.499 119.610 115.700 -0.981 0.000 2.706 223 S HA 0.327 4.797 4.470 -0.000 0.000 0.270 223 S C 0.152 174.154 174.600 -0.997 0.000 1.163 223 S CA -0.645 57.157 58.200 -0.663 0.000 1.042 223 S CB 0.614 63.682 63.200 -0.220 0.000 1.079 223 S HN 0.876 nan 8.310 nan 0.000 0.474 224 I N 4.092 124.323 120.570 -0.566 0.000 2.361 224 I HA 0.183 4.353 4.170 -0.000 0.000 0.251 224 I C 1.073 177.107 176.117 -0.138 0.000 1.133 224 I CA 1.831 63.008 61.300 -0.205 0.000 1.413 224 I CB -0.136 37.886 38.000 0.037 0.000 1.073 224 I HN 0.990 nan 8.210 nan 0.000 0.424 225 G N -0.780 107.956 108.800 -0.107 0.000 2.570 225 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.686 225 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.686 225 G C 0.443 175.374 174.900 0.051 0.000 1.257 225 G CA -0.061 45.027 45.100 -0.020 0.000 0.846 225 G HN 0.251 nan 8.290 nan 0.000 0.627 226 T N -1.369 113.236 114.554 0.086 0.000 2.833 226 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 226 T C 2.419 177.216 174.700 0.162 0.000 1.054 226 T CA 2.322 64.515 62.100 0.155 0.000 1.135 226 T CB -0.066 68.875 68.868 0.123 0.000 0.869 226 T HN 1.339 nan 8.240 nan 0.000 0.466 227 L N 1.315 122.583 121.223 0.074 0.000 2.209 227 L HA 0.463 4.803 4.340 -0.000 0.000 0.207 227 L C 2.544 179.454 176.870 0.066 0.000 1.094 227 L CA 1.473 56.344 54.840 0.052 0.000 0.790 227 L CB -0.933 41.133 42.059 0.012 0.000 0.932 227 L HN 0.350 nan 8.230 nan 0.000 0.447 228 G N -0.123 108.705 108.800 0.046 0.000 2.414 228 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.215 228 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.215 228 G C 1.544 176.440 174.900 -0.007 0.000 1.188 228 G CA 0.835 45.951 45.100 0.026 0.000 0.783 228 G HN 0.375 nan 8.290 nan 0.000 0.537 229 I N 0.612 121.158 120.570 -0.040 0.000 2.423 229 I HA -0.138 4.032 4.170 -0.000 0.000 0.254 229 I C 2.248 178.179 176.117 -0.310 0.000 1.151 229 I CA 1.250 62.446 61.300 -0.174 0.000 1.421 229 I CB -0.331 37.533 38.000 -0.227 0.000 1.079 229 I HN 0.254 nan 8.210 nan 0.000 0.431 230 H N -0.605 118.352 119.070 -0.189 0.000 2.512 230 H HA 0.143 4.699 4.556 0.000 0.000 0.279 230 H C 2.273 177.546 175.328 -0.092 0.000 0.999 230 H CA 0.896 56.842 56.048 -0.169 0.000 1.283 230 H CB 0.038 29.721 29.762 -0.131 0.000 1.421 230 H HN 0.253 nan 8.280 nan 0.000 0.554 231 R N -0.411 120.103 120.500 0.025 0.000 2.075 231 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 231 R C 1.840 178.123 176.300 -0.028 0.000 1.114 231 R CA 0.705 56.811 56.100 0.010 0.000 0.972 231 R CB -0.235 30.074 30.300 0.015 0.000 0.869 231 R HN 0.162 nan 8.270 nan 0.000 0.437 232 L N 0.678 121.873 121.223 -0.046 0.000 2.042 232 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 232 L C 2.071 178.896 176.870 -0.076 0.000 1.076 232 L CA 2.144 56.952 54.840 -0.053 0.000 0.749 232 L CB -1.048 40.980 42.059 -0.052 0.000 0.893 232 L HN 0.199 nan 8.230 nan 0.000 0.432 233 G N -0.378 108.355 108.800 -0.113 0.000 2.480 233 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.216 233 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.216 233 G C 1.592 176.436 174.900 -0.092 0.000 1.200 233 G CA 1.053 46.084 45.100 -0.115 0.000 0.782 233 G HN 0.431 nan 8.290 nan 0.000 0.554 234 L N -0.132 121.049 121.223 -0.070 0.000 2.079 234 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 234 L C 2.591 179.383 176.870 -0.130 0.000 1.081 234 L CA 1.496 56.294 54.840 -0.069 0.000 0.752 234 L CB -0.514 41.538 42.059 -0.011 0.000 0.896 234 L HN 0.187 nan 8.230 nan 0.000 0.433 235 L N -1.117 120.032 121.223 -0.123 0.000 1.988 235 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 235 L C 2.407 179.129 176.870 -0.247 0.000 1.071 235 L CA 1.760 56.498 54.840 -0.169 0.000 0.744 235 L CB -0.596 41.394 42.059 -0.114 0.000 0.893 235 L HN 0.225 nan 8.230 nan 0.000 0.433 236 L N -1.541 119.574 121.223 -0.179 0.000 2.051 236 L HA -0.312 4.028 4.340 -0.000 0.000 0.214 236 L C 2.530 179.234 176.870 -0.277 0.000 1.076 236 L CA 1.450 56.182 54.840 -0.179 0.000 0.758 236 L CB -0.746 41.299 42.059 -0.023 0.000 0.890 236 L HN 0.263 nan 8.230 nan 0.000 0.433 237 S N 0.001 115.563 115.700 -0.231 0.000 2.380 237 S HA -0.148 4.322 4.470 -0.000 0.000 0.217 237 S C 1.892 176.323 174.600 -0.282 0.000 1.036 237 S CA 1.232 59.275 58.200 -0.261 0.000 1.050 237 S CB -0.424 62.674 63.200 -0.170 0.000 1.016 237 S HN 0.285 nan 8.310 nan 0.000 0.419 238 L N 1.365 122.418 121.223 -0.283 0.000 2.189 238 L HA -0.157 4.183 4.340 -0.000 0.000 0.214 238 L C 2.465 179.261 176.870 -0.123 0.000 1.097 238 L CA 0.980 55.630 54.840 -0.317 0.000 0.764 238 L CB -0.841 40.752 42.059 -0.778 0.000 0.900 238 L HN 0.298 nan 8.230 nan 0.000 0.436 239 S N -0.012 115.526 115.700 -0.271 0.000 2.345 239 S HA -0.105 4.365 4.470 -0.000 0.000 0.219 239 S C 2.267 176.842 174.600 -0.041 0.000 1.031 239 S CA 1.078 59.122 58.200 -0.261 0.000 0.984 239 S CB -0.249 62.297 63.200 -1.090 0.000 0.874 239 S HN 0.505 nan 8.310 nan 0.000 0.451 240 A N 1.056 123.727 122.820 -0.248 0.000 1.940 240 A HA -0.144 4.176 4.320 -0.000 0.000 0.221 240 A C 2.277 179.950 177.584 0.149 0.000 1.190 240 A CA 1.964 53.932 52.037 -0.114 0.000 0.647 240 A CB -0.946 17.491 19.000 -0.938 0.000 0.821 240 A HN 0.372 nan 8.150 nan 0.000 0.457 241 V N -1.793 118.177 119.914 0.093 0.000 2.649 241 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 241 V C 2.129 178.387 176.094 0.273 0.000 1.054 241 V CA 1.508 63.963 62.300 0.259 0.000 1.073 241 V CB -0.778 31.178 31.823 0.222 0.000 0.699 241 V HN 0.619 nan 8.190 nan 0.000 0.463 242 F N 0.880 120.940 119.950 0.183 0.000 2.075 242 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 242 F C 2.002 177.790 175.800 -0.021 0.000 1.113 242 F CA 1.750 59.801 58.000 0.084 0.000 1.218 242 F CB -0.509 38.539 39.000 0.080 0.000 0.984 242 F HN 0.160 nan 8.300 nan 0.000 0.472 243 F N -0.053 119.943 119.950 0.077 0.000 2.333 243 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 243 F C 2.633 178.420 175.800 -0.021 0.000 1.083 243 F CA 1.423 59.425 58.000 0.003 0.000 1.395 243 F CB -0.803 38.307 39.000 0.184 0.000 1.056 243 F HN -0.074 nan 8.300 nan 0.000 0.529 244 S N -0.480 115.331 115.700 0.186 0.000 2.387 244 S HA -0.057 4.413 4.470 -0.000 0.000 0.226 244 S C 2.292 176.930 174.600 0.064 0.000 1.026 244 S CA 0.860 59.152 58.200 0.154 0.000 0.972 244 S CB -0.368 62.973 63.200 0.236 0.000 0.814 244 S HN 0.347 nan 8.310 nan 0.000 0.477 245 A N 0.669 123.472 122.820 -0.027 0.000 2.066 245 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 245 A C 2.008 179.503 177.584 -0.149 0.000 1.157 245 A CA 0.779 52.779 52.037 -0.062 0.000 0.670 245 A CB -0.377 18.560 19.000 -0.105 0.000 0.804 245 A HN 0.431 nan 8.150 nan 0.000 0.453 246 L N 0.156 121.196 121.223 -0.305 0.000 2.068 246 L HA -0.114 4.226 4.340 -0.000 0.000 0.204 246 L C 2.609 179.395 176.870 -0.139 0.000 1.076 246 L CA 2.127 56.765 54.840 -0.337 0.000 0.753 246 L CB -0.505 41.193 42.059 -0.601 0.000 0.910 246 L HN 0.612 nan 8.230 nan 0.000 0.439 247 C N -0.930 118.324 119.300 -0.076 0.000 2.443 247 C HA -0.022 4.438 4.460 -0.000 0.000 0.290 247 C C 2.124 177.157 174.990 0.072 0.000 1.476 247 C CA 0.113 59.097 59.018 -0.057 0.000 1.772 247 C CB -1.073 26.648 27.740 -0.032 0.000 1.714 247 C HN 0.578 nan 8.230 nan 0.000 0.562 248 M N -0.535 119.131 119.600 0.111 0.000 2.367 248 M HA 0.276 4.755 4.480 -0.000 0.000 0.256 248 M C 1.678 178.074 176.300 0.160 0.000 1.091 248 M CA 0.417 55.830 55.300 0.189 0.000 1.049 248 M CB -0.413 32.314 32.600 0.212 0.000 1.406 248 M HN 0.423 nan 8.290 nan 0.000 0.498 249 I N 1.450 122.077 120.570 0.095 0.000 2.876 249 I HA -0.059 4.111 4.170 -0.000 0.000 0.264 249 I C 1.915 178.090 176.117 0.097 0.000 1.204 249 I CA 0.861 62.216 61.300 0.092 0.000 1.485 249 I CB -0.141 37.877 38.000 0.030 0.000 1.103 249 I HN 0.251 nan 8.210 nan 0.000 0.446 250 I N -3.170 117.464 120.570 0.106 0.000 3.228 250 I HA 0.112 4.282 4.170 -0.000 0.000 0.279 250 I C 0.501 176.765 176.117 0.244 0.000 1.221 250 I CA 0.217 61.608 61.300 0.151 0.000 1.458 250 I CB -0.890 37.192 38.000 0.136 0.000 1.105 250 I HN -0.113 nan 8.210 nan 0.000 0.445 251 T N 2.831 117.550 114.554 0.275 0.000 2.737 251 T HA 0.457 4.806 4.350 -0.000 0.000 0.296 251 T C 0.967 175.741 174.700 0.125 0.000 0.922 251 T CA 0.723 62.980 62.100 0.262 0.000 1.079 251 T CB 0.842 69.911 68.868 0.335 0.000 0.892 251 T HN 0.725 nan 8.240 nan 0.000 0.514 252 G N 2.914 111.781 108.800 0.111 0.000 2.175 252 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 252 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 252 G C 0.833 175.801 174.900 0.114 0.000 0.982 252 G CA 0.845 46.028 45.100 0.138 0.000 0.641 252 G HN 0.910 nan 8.290 nan 0.000 0.527 253 T N -2.293 112.361 114.554 0.168 0.000 3.115 253 T HA 0.420 4.770 4.350 -0.000 0.000 0.256 253 T C 2.280 177.106 174.700 0.211 0.000 0.970 253 T CA 1.119 63.308 62.100 0.148 0.000 1.010 253 T CB -0.214 68.717 68.868 0.106 0.000 1.151 253 T HN 1.109 nan 8.240 nan 0.000 0.479 254 I N -3.893 116.797 120.570 0.199 0.000 4.323 254 I HA 0.525 4.695 4.170 -0.000 0.000 0.328 254 I C 0.170 176.358 176.117 0.120 0.000 1.310 254 I CA -0.773 60.628 61.300 0.167 0.000 1.186 254 I CB 0.947 39.030 38.000 0.138 0.000 1.130 254 I HN 0.262 nan 8.210 nan 0.000 0.411 255 W N 2.999 124.214 121.300 -0.141 0.000 2.756 255 W HA 0.349 5.009 4.660 -0.000 0.000 0.333 255 W C -1.668 174.632 176.519 -0.364 0.000 1.025 255 W CA -0.893 56.184 57.345 -0.448 0.000 1.246 255 W CB 1.977 31.073 29.460 -0.606 0.000 1.358 255 W HN 0.157 nan 8.180 nan 0.000 0.444 256 F N 1.628 121.214 119.950 -0.606 0.000 2.772 256 F HA 0.368 4.895 4.527 -0.000 0.000 0.316 256 F C 0.312 175.907 175.800 -0.343 0.000 1.114 256 F CA -0.626 57.198 58.000 -0.293 0.000 1.191 256 F CB -0.251 38.672 39.000 -0.128 0.000 1.065 256 F HN -0.168 nan 8.300 nan 0.000 0.534 257 D N 0.372 120.216 120.400 -0.926 0.000 2.539 257 D HA 0.160 4.800 4.640 -0.000 0.000 0.280 257 D C 0.046 176.233 176.300 -0.189 0.000 1.208 257 D CA -0.386 53.282 54.000 -0.553 0.000 1.088 257 D CB 0.430 40.744 40.800 -0.811 0.000 1.149 257 D HN 0.017 nan 8.370 nan 0.000 0.596 258 Q N -0.190 119.628 119.800 0.030 0.000 2.337 258 Q HA -0.015 4.325 4.340 -0.000 0.000 0.270 258 Q C 0.737 177.043 176.000 0.510 0.000 1.002 258 Q CA 0.242 56.206 55.803 0.268 0.000 0.888 258 Q CB 0.754 29.616 28.738 0.206 0.000 1.222 258 Q HN 0.553 nan 8.270 nan 0.000 0.400 259 W N 1.541 123.186 121.300 0.574 0.000 2.436 259 W HA -0.114 4.546 4.660 -0.000 0.000 0.284 259 W C 2.000 178.801 176.519 0.470 0.000 1.225 259 W CA 0.462 58.085 57.345 0.464 0.000 1.271 259 W CB 0.075 29.641 29.460 0.176 0.000 1.114 259 W HN 0.536 nan 8.180 nan 0.000 0.559 260 V N 0.662 120.852 119.914 0.461 0.000 2.720 260 V HA -0.250 3.869 4.120 -0.000 0.000 0.256 260 V C 1.458 177.795 176.094 0.404 0.000 1.082 260 V CA 2.214 64.550 62.300 0.060 0.000 1.101 260 V CB -0.413 31.059 31.823 -0.585 0.000 0.693 260 V HN 0.021 nan 8.190 nan 0.000 0.479 261 D N -1.104 119.571 120.400 0.458 0.000 2.234 261 D HA -0.151 4.489 4.640 -0.000 0.000 0.205 261 D C 1.524 178.147 176.300 0.538 0.000 0.962 261 D CA 1.083 55.349 54.000 0.444 0.000 0.855 261 D CB -0.259 40.772 40.800 0.386 0.000 0.951 261 D HN 0.808 nan 8.370 nan 0.000 0.500 262 W N 0.024 121.494 121.300 0.283 0.000 2.468 262 W HA -0.157 4.503 4.660 -0.000 0.000 0.262 262 W C 0.788 177.259 176.519 -0.080 0.000 1.241 262 W CA 0.564 57.783 57.345 -0.210 0.000 1.232 262 W CB -0.295 28.620 29.460 -0.909 0.000 1.124 262 W HN -0.051 nan 8.180 nan 0.000 0.597 263 W N 0.588 122.172 121.300 0.473 0.000 3.180 263 W HA 0.090 4.750 4.660 -0.000 0.000 0.254 263 W C 2.192 178.728 176.519 0.029 0.000 1.318 263 W CA 0.406 57.918 57.345 0.278 0.000 1.608 263 W CB -0.731 28.928 29.460 0.333 0.000 1.124 263 W HN -0.012 nan 8.180 nan 0.000 0.694 264 Q N 0.562 120.471 119.800 0.181 0.000 2.050 264 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 264 Q C 2.296 178.277 176.000 -0.031 0.000 0.980 264 Q CA 2.063 57.917 55.803 0.086 0.000 0.840 264 Q CB -0.921 27.883 28.738 0.109 0.000 0.898 264 Q HN 0.589 nan 8.270 nan 0.000 0.424 265 W N 0.604 121.815 121.300 -0.148 0.000 2.274 265 W HA -0.304 4.356 4.660 -0.000 0.000 0.314 265 W C 1.511 178.001 176.519 -0.049 0.000 1.254 265 W CA 0.975 58.205 57.345 -0.192 0.000 1.265 265 W CB -1.437 27.766 29.460 -0.428 0.000 1.141 265 W HN 0.387 nan 8.180 nan 0.000 0.505 266 W N 1.817 122.196 121.300 -1.534 0.000 2.381 266 W HA -0.210 4.450 4.660 -0.000 0.000 0.323 266 W C 2.648 178.899 176.519 -0.446 0.000 1.194 266 W CA 2.422 58.923 57.345 -1.407 0.000 1.296 266 W CB -1.023 27.755 29.460 -1.137 0.000 1.175 266 W HN -0.189 nan 8.180 nan 0.000 0.465 267 V N 2.687 122.423 119.914 -0.297 0.000 2.453 267 V HA -0.205 3.915 4.120 -0.000 0.000 0.252 267 V C 1.130 177.153 176.094 -0.118 0.000 1.068 267 V CA 1.752 63.891 62.300 -0.269 0.000 1.070 267 V CB -0.572 31.198 31.823 -0.088 0.000 0.664 267 V HN -0.013 nan 8.190 nan 0.000 0.461 268 K N 1.572 121.903 120.400 -0.115 0.000 2.758 268 K HA 0.372 4.692 4.320 -0.000 0.000 0.250 268 K C -0.653 175.819 176.600 -0.213 0.000 1.268 268 K CA 0.088 56.317 56.287 -0.097 0.000 1.228 268 K CB 0.099 32.565 32.500 -0.056 0.000 1.715 268 K HN 0.401 nan 8.250 nan 0.000 0.334 269 L N 1.574 122.577 121.223 -0.366 0.000 2.313 269 L HA 0.240 4.580 4.340 -0.000 0.000 0.283 269 L C -1.462 174.808 176.870 -1.001 0.000 1.013 269 L CA -2.332 51.951 54.840 -0.928 0.000 0.816 269 L CB 1.932 42.913 42.059 -1.797 0.000 1.236 269 L HN 0.017 nan 8.230 nan 0.000 0.419 270 P HA -0.289 nan 4.420 nan 0.000 0.222 270 P C 1.066 178.223 177.300 -0.239 0.000 1.147 270 P CA 1.972 64.893 63.100 -0.298 0.000 0.958 270 P CB -0.117 31.565 31.700 -0.030 0.000 0.788 271 W N -1.251 119.768 121.300 -0.468 0.000 2.313 271 W HA -0.120 4.540 4.660 -0.000 0.000 0.293 271 W C 1.606 177.992 176.519 -0.222 0.000 1.216 271 W CA 1.242 58.348 57.345 -0.399 0.000 1.223 271 W CB -2.480 26.653 29.460 -0.545 0.000 1.138 271 W HN 0.374 nan 8.180 nan 0.000 0.535 272 W N -1.959 119.271 121.300 -0.116 0.000 2.355 272 W HA 0.713 5.373 4.660 -0.000 0.000 0.303 272 W C 1.802 178.213 176.519 -0.181 0.000 0.939 272 W CA -0.683 56.579 57.345 -0.138 0.000 1.377 272 W CB -1.262 28.085 29.460 -0.188 0.000 1.048 272 W HN -0.130 nan 8.180 nan 0.000 0.542 273 A N 2.688 125.578 122.820 0.117 0.000 1.909 273 A HA -0.367 3.953 4.320 -0.000 0.000 0.221 273 A C 1.573 179.181 177.584 0.039 0.000 1.223 273 A CA 2.865 54.936 52.037 0.058 0.000 0.658 273 A CB -1.049 17.912 19.000 -0.064 0.000 0.831 273 A HN 0.454 nan 8.150 nan 0.000 0.462 274 N N -0.904 117.814 118.700 0.029 0.000 2.254 274 N HA 0.240 4.980 4.740 -0.000 0.000 0.190 274 N C -0.020 175.508 175.510 0.030 0.000 1.107 274 N CA -0.063 52.999 53.050 0.021 0.000 0.869 274 N CB -0.053 38.440 38.487 0.010 0.000 0.983 274 N HN 0.492 nan 8.380 nan 0.000 0.487 275 I N 4.035 124.638 120.570 0.056 0.000 2.996 275 I HA -0.041 4.129 4.170 -0.000 0.000 0.285 275 I C -1.592 174.542 176.117 0.028 0.000 1.173 275 I CA -0.957 60.376 61.300 0.055 0.000 1.396 275 I CB -0.628 37.429 38.000 0.095 0.000 1.470 275 I HN -0.005 nan 8.210 nan 0.000 0.586 276 P HA -0.038 nan 4.420 nan 0.000 0.267 276 P C 0.504 177.805 177.300 0.002 0.000 1.175 276 P CA 0.681 63.786 63.100 0.008 0.000 0.763 276 P CB 0.579 32.285 31.700 0.009 0.000 0.795 277 G N 0.800 109.597 108.800 -0.005 0.000 2.615 277 G HA2 0.320 4.280 3.960 -0.000 0.000 0.218 277 G HA3 0.320 4.280 3.960 -0.000 0.000 0.218 277 G C 0.132 175.018 174.900 -0.023 0.000 1.339 277 G CA 0.021 45.114 45.100 -0.011 0.000 0.884 277 G HN 1.276 nan 8.290 nan 0.000 0.559 278 G N -1.861 106.923 108.800 -0.027 0.000 2.498 278 G HA2 0.042 4.002 3.960 -0.000 0.000 0.251 278 G HA3 0.042 4.002 3.960 -0.000 0.000 0.251 278 G C 0.840 175.719 174.900 -0.035 0.000 1.170 278 G CA 0.866 45.941 45.100 -0.042 0.000 0.944 278 G HN 1.668 nan 8.290 nan 0.000 0.567 279 I N 1.169 121.712 120.570 -0.044 0.000 3.616 279 I HA 0.179 4.349 4.170 -0.000 0.000 0.296 279 I C 0.487 176.588 176.117 -0.027 0.000 1.226 279 I CA 0.612 61.895 61.300 -0.030 0.000 1.394 279 I CB -0.365 37.619 38.000 -0.028 0.000 1.171 279 I HN 0.375 nan 8.210 nan 0.000 0.442 280 N N 2.308 120.982 118.700 -0.042 0.000 2.800 280 N HA 0.519 5.259 4.740 -0.000 0.000 0.240 280 N C 0.178 175.667 175.510 -0.035 0.000 1.096 280 N CA 0.225 53.254 53.050 -0.035 0.000 0.877 280 N CB 1.965 40.426 38.487 -0.044 0.000 1.138 280 N HN 0.335 nan 8.380 nan 0.000 0.509 281 G N 0.000 108.788 108.800 -0.020 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 45.092 45.100 -0.013 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925