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 1ogv_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 0.000 177.519 177.584 -0.108 0.000 1.274 1 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 2 L N -0.045 121.099 121.223 -0.132 0.000 2.350 2 L HA 0.660 4.999 4.340 -0.000 0.000 0.260 2 L C -0.301 176.438 176.870 -0.218 0.000 1.015 2 L CA -0.324 54.406 54.840 -0.184 0.000 0.821 2 L CB 1.740 43.687 42.059 -0.187 0.000 1.370 2 L HN 0.740 nan 8.230 nan 0.000 0.416 3 L N 0.699 121.727 121.223 -0.324 0.000 2.417 3 L HA 0.197 4.537 4.340 -0.000 0.000 0.268 3 L C 1.490 178.087 176.870 -0.455 0.000 1.158 3 L CA -0.030 54.523 54.840 -0.478 0.000 0.819 3 L CB 1.095 42.640 42.059 -0.856 0.000 1.112 3 L HN 0.926 nan 8.230 nan 0.000 0.458 4 S N 1.472 116.965 115.700 -0.345 0.000 2.462 4 S HA -0.225 4.245 4.470 -0.000 0.000 0.243 4 S C 1.062 175.630 174.600 -0.054 0.000 1.003 4 S CA 1.401 59.511 58.200 -0.150 0.000 0.970 4 S CB -0.493 62.686 63.200 -0.035 0.000 0.762 4 S HN 0.685 nan 8.310 nan 0.000 0.510 5 F N 0.170 120.136 119.950 0.025 0.000 2.706 5 F HA 0.568 5.095 4.527 -0.000 0.000 0.313 5 F C 1.566 177.458 175.800 0.153 0.000 1.096 5 F CA -0.840 57.203 58.000 0.072 0.000 1.219 5 F CB -0.336 38.722 39.000 0.096 0.000 1.051 5 F HN 0.241 nan 8.300 nan 0.000 0.568 6 E N 1.683 121.888 120.200 0.008 0.000 2.107 6 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 6 E C 2.344 179.023 176.600 0.131 0.000 0.982 6 E CA 0.764 57.238 56.400 0.123 0.000 0.809 6 E CB -0.150 29.453 29.700 -0.163 0.000 0.756 6 E HN 0.442 nan 8.360 nan 0.000 0.459 7 R N 1.258 121.758 120.500 -0.002 0.000 2.133 7 R HA -0.240 4.100 4.340 -0.000 0.000 0.245 7 R C 2.321 178.601 176.300 -0.034 0.000 1.137 7 R CA 2.579 58.649 56.100 -0.050 0.000 0.947 7 R CB -0.416 29.850 30.300 -0.056 0.000 0.865 7 R HN 0.201 nan 8.270 nan 0.000 0.437 8 K N -1.261 119.100 120.400 -0.065 0.000 2.519 8 K HA -0.164 4.156 4.320 -0.000 0.000 0.196 8 K C 0.911 177.363 176.600 -0.247 0.000 1.041 8 K CA 1.504 57.678 56.287 -0.189 0.000 0.954 8 K CB -0.092 32.227 32.500 -0.302 0.000 0.774 8 K HN 0.352 nan 8.250 nan 0.000 0.480 9 Y N 1.046 121.362 120.300 0.027 0.000 2.481 9 Y HA 0.214 4.764 4.550 -0.000 0.000 0.258 9 Y C 0.711 176.659 175.900 0.080 0.000 1.103 9 Y CA -0.443 57.690 58.100 0.055 0.000 1.287 9 Y CB 0.528 39.032 38.460 0.074 0.000 1.108 9 Y HN -0.107 nan 8.280 nan 0.000 0.529 10 R N 2.129 122.706 120.500 0.129 0.000 4.860 10 R HA 0.148 4.488 4.340 -0.000 0.000 0.191 10 R C -0.091 176.351 176.300 0.238 0.000 1.936 10 R CA -0.001 56.137 56.100 0.064 0.000 1.609 10 R CB -1.035 28.953 30.300 -0.519 0.000 1.392 10 R HN 0.125 nan 8.270 nan 0.000 0.844 11 V N -1.603 118.478 119.914 0.278 0.000 3.109 11 V HA 0.619 4.739 4.120 -0.000 0.000 0.317 11 V C -2.377 173.876 176.094 0.265 0.000 1.074 11 V CA -2.689 59.742 62.300 0.217 0.000 1.033 11 V CB 1.339 33.241 31.823 0.130 0.000 1.111 11 V HN 0.107 nan 8.190 nan 0.000 0.458 12 P HA 0.678 nan 4.420 nan 0.000 0.276 12 P C 0.092 177.459 177.300 0.113 0.000 1.244 12 P CA 0.937 64.134 63.100 0.162 0.000 0.801 12 P CB 0.971 32.748 31.700 0.128 0.000 1.006 13 G N -0.511 108.343 108.800 0.089 0.000 2.497 13 G HA2 0.388 4.348 3.960 -0.000 0.000 0.686 13 G HA3 0.388 4.348 3.960 -0.000 0.000 0.686 13 G C 0.248 175.176 174.900 0.047 0.000 1.288 13 G CA 0.295 45.435 45.100 0.066 0.000 0.899 13 G HN 0.999 nan 8.290 nan 0.000 0.608 14 G N -1.862 106.969 108.800 0.052 0.000 2.213 14 G HA2 0.165 4.125 3.960 -0.000 0.000 0.226 14 G HA3 0.165 4.125 3.960 -0.000 0.000 0.226 14 G C 1.196 176.141 174.900 0.075 0.000 0.992 14 G CA 1.318 46.449 45.100 0.050 0.000 0.632 14 G HN 2.782 nan 8.290 nan 0.000 0.511 15 T N -0.580 114.026 114.554 0.086 0.000 2.856 15 T HA 0.620 4.970 4.350 -0.000 0.000 0.306 15 T C 1.510 176.281 174.700 0.118 0.000 1.062 15 T CA 0.368 62.544 62.100 0.126 0.000 1.083 15 T CB 1.484 70.421 68.868 0.115 0.000 0.984 15 T HN 0.378 nan 8.240 nan 0.000 0.542 16 L N 0.685 122.005 121.223 0.161 0.000 2.642 16 L HA 0.370 4.710 4.340 -0.000 0.000 0.233 16 L C -0.240 176.658 176.870 0.048 0.000 1.077 16 L CA -0.187 54.742 54.840 0.148 0.000 0.879 16 L CB 0.656 42.890 42.059 0.292 0.000 1.151 16 L HN 0.456 nan 8.230 nan 0.000 0.495 17 V N -0.620 119.268 119.914 -0.044 0.000 2.851 17 V HA 0.621 4.741 4.120 -0.000 0.000 0.307 17 V C 0.543 176.533 176.094 -0.173 0.000 1.129 17 V CA -0.223 61.925 62.300 -0.253 0.000 0.932 17 V CB 1.447 32.844 31.823 -0.710 0.000 1.024 17 V HN 0.257 nan 8.190 nan 0.000 0.426 18 G N 2.622 111.338 108.800 -0.140 0.000 2.157 18 G HA2 0.094 4.054 3.960 -0.000 0.000 0.239 18 G HA3 0.094 4.054 3.960 -0.000 0.000 0.239 18 G C 1.172 176.038 174.900 -0.057 0.000 0.982 18 G CA 0.700 45.780 45.100 -0.033 0.000 0.650 18 G HN 2.345 nan 8.290 nan 0.000 0.527 19 G N 0.984 109.763 108.800 -0.035 0.000 2.665 19 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.326 19 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.326 19 G C 0.855 175.751 174.900 -0.008 0.000 1.231 19 G CA 1.639 46.725 45.100 -0.023 0.000 0.992 19 G HN 2.125 nan 8.290 nan 0.000 0.549 20 N N 0.852 119.534 118.700 -0.030 0.000 2.203 20 N HA 0.394 5.134 4.740 -0.000 0.000 0.207 20 N C 1.897 177.371 175.510 -0.060 0.000 1.130 20 N CA 0.832 53.879 53.050 -0.005 0.000 0.861 20 N CB 0.107 38.609 38.487 0.024 0.000 1.005 20 N HN 0.555 nan 8.380 nan 0.000 0.507 21 L N -0.907 120.187 121.223 -0.215 0.000 2.127 21 L HA -0.054 4.286 4.340 -0.000 0.000 0.211 21 L C 0.486 177.021 176.870 -0.558 0.000 1.089 21 L CA 1.437 55.989 54.840 -0.479 0.000 0.757 21 L CB -0.242 41.322 42.059 -0.826 0.000 0.899 21 L HN 0.154 nan 8.230 nan 0.000 0.434 22 F N -2.617 117.323 119.950 -0.017 0.000 2.724 22 F HA 0.182 4.709 4.527 -0.000 0.000 0.310 22 F C 0.550 175.956 175.800 -0.655 0.000 1.107 22 F CA -1.054 56.752 58.000 -0.324 0.000 1.218 22 F CB -0.066 38.738 39.000 -0.326 0.000 1.042 22 F HN -0.179 nan 8.300 nan 0.000 0.540 23 D N 2.445 122.778 120.400 -0.111 0.000 2.545 23 D HA 0.209 4.849 4.640 -0.000 0.000 0.227 23 D C -0.577 175.715 176.300 -0.013 0.000 1.150 23 D CA 0.382 54.341 54.000 -0.067 0.000 1.046 23 D CB -0.508 40.343 40.800 0.084 0.000 1.098 23 D HN 0.157 nan 8.370 nan 0.000 0.502 24 F N -0.503 119.281 119.950 -0.277 0.000 2.773 24 F HA 0.593 5.119 4.527 -0.000 0.000 0.314 24 F C -1.385 174.247 175.800 -0.281 0.000 1.160 24 F CA -1.647 56.283 58.000 -0.117 0.000 0.920 24 F CB 0.781 39.828 39.000 0.078 0.000 1.323 24 F HN -0.136 nan 8.300 nan 0.000 0.457 25 W N 0.633 122.149 121.300 0.360 0.000 2.655 25 W HA 0.749 5.408 4.660 -0.000 0.000 0.358 25 W C -1.353 175.349 176.519 0.304 0.000 1.100 25 W CA -1.326 56.171 57.345 0.254 0.000 1.195 25 W CB 2.114 31.710 29.460 0.227 0.000 1.403 25 W HN 0.349 nan 8.180 nan 0.000 0.589 26 V N 2.054 122.261 119.914 0.488 0.000 2.357 26 V HA 0.481 4.601 4.120 -0.000 0.000 0.281 26 V C 0.678 177.002 176.094 0.384 0.000 1.015 26 V CA 0.397 62.912 62.300 0.358 0.000 0.827 26 V CB 0.526 32.505 31.823 0.261 0.000 1.018 26 V HN 0.986 nan 8.190 nan 0.000 0.432 27 G N 7.472 116.437 108.800 0.274 0.000 2.561 27 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.289 27 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.289 27 G C -0.991 174.009 174.900 0.166 0.000 1.169 27 G CA 0.457 45.677 45.100 0.200 0.000 0.980 27 G HN 0.566 nan 8.290 nan 0.000 0.550 28 P HA 0.242 nan 4.420 nan 0.000 0.234 28 P C 0.550 177.910 177.300 0.099 0.000 1.175 28 P CA 0.298 63.367 63.100 -0.051 0.000 0.801 28 P CB 0.104 31.643 31.700 -0.269 0.000 0.891 29 F N 0.691 120.793 119.950 0.253 0.000 2.538 29 F HA 0.138 4.665 4.527 -0.000 0.000 0.371 29 F C 1.194 177.151 175.800 0.262 0.000 1.087 29 F CA -0.535 57.604 58.000 0.231 0.000 1.250 29 F CB -0.162 38.920 39.000 0.138 0.000 1.110 29 F HN -0.089 nan 8.300 nan 0.000 0.570 30 Y N 3.477 123.896 120.300 0.199 0.000 2.309 30 Y HA 0.395 4.945 4.550 -0.000 0.000 0.327 30 Y C 0.208 175.981 175.900 -0.212 0.000 1.172 30 Y CA -0.653 57.283 58.100 -0.272 0.000 1.280 30 Y CB 0.816 39.065 38.460 -0.353 0.000 1.234 30 Y HN 0.450 nan 8.280 nan 0.000 0.512 31 V N 4.140 123.273 119.914 -1.301 0.000 2.804 31 V HA 0.449 4.569 4.120 -0.000 0.000 0.218 31 V C 0.941 176.411 176.094 -1.041 0.000 1.159 31 V CA 0.680 62.406 62.300 -0.957 0.000 1.223 31 V CB -1.107 30.147 31.823 -0.949 0.000 0.917 31 V HN 1.255 nan 8.190 nan 0.000 0.510 32 G N -0.760 107.352 108.800 -1.145 0.000 2.814 32 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.677 32 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.677 32 G C -0.030 174.646 174.900 -0.373 0.000 1.429 32 G CA 0.241 45.053 45.100 -0.480 0.000 0.868 32 G HN 0.530 nan 8.290 nan 0.000 0.553 33 F N 0.580 120.287 119.950 -0.406 0.000 2.095 33 F HA 0.060 4.587 4.527 -0.000 0.000 0.298 33 F C 2.427 177.840 175.800 -0.646 0.000 1.104 33 F CA 2.669 60.194 58.000 -0.790 0.000 1.232 33 F CB -0.305 38.291 39.000 -0.674 0.000 0.987 33 F HN 0.336 nan 8.300 nan 0.000 0.475 34 F N 0.659 120.517 119.950 -0.152 0.000 2.451 34 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 34 F C 2.563 178.255 175.800 -0.179 0.000 1.101 34 F CA 0.906 58.817 58.000 -0.149 0.000 1.436 34 F CB -1.458 37.585 39.000 0.071 0.000 1.074 34 F HN 0.077 nan 8.300 nan 0.000 0.553 35 G N 0.182 108.898 108.800 -0.140 0.000 2.394 35 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 35 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 35 G C 1.841 176.641 174.900 -0.168 0.000 1.165 35 G CA 1.086 46.096 45.100 -0.149 0.000 0.784 35 G HN 0.345 nan 8.290 nan 0.000 0.535 36 V N -0.757 118.923 119.914 -0.392 0.000 2.427 36 V HA 0.145 4.265 4.120 -0.000 0.000 0.248 36 V C 2.871 178.832 176.094 -0.222 0.000 1.051 36 V CA 1.869 63.958 62.300 -0.351 0.000 1.048 36 V CB -0.846 30.598 31.823 -0.632 0.000 0.666 36 V HN 0.365 nan 8.190 nan 0.000 0.456 37 A N 0.820 123.408 122.820 -0.387 0.000 1.902 37 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 37 A C 2.357 180.037 177.584 0.161 0.000 1.181 37 A CA 2.617 54.533 52.037 -0.202 0.000 0.623 37 A CB -1.354 17.516 19.000 -0.217 0.000 0.818 37 A HN 0.573 nan 8.150 nan 0.000 0.443 38 T N -0.783 113.894 114.554 0.205 0.000 2.708 38 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 38 T C 1.618 176.438 174.700 0.201 0.000 1.037 38 T CA 1.555 63.834 62.100 0.297 0.000 1.146 38 T CB -0.421 68.668 68.868 0.370 0.000 0.865 38 T HN 0.493 nan 8.240 nan 0.000 0.435 39 F N 1.379 121.345 119.950 0.027 0.000 2.095 39 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 39 F C 1.877 177.652 175.800 -0.041 0.000 1.104 39 F CA 1.092 59.079 58.000 -0.022 0.000 1.232 39 F CB -0.498 38.468 39.000 -0.057 0.000 0.987 39 F HN 0.150 nan 8.300 nan 0.000 0.475 40 F N 0.374 120.289 119.950 -0.058 0.000 2.026 40 F HA -0.230 4.297 4.527 -0.000 0.000 0.296 40 F C 1.970 177.576 175.800 -0.324 0.000 1.133 40 F CA 1.877 59.729 58.000 -0.247 0.000 1.188 40 F CB -1.220 37.549 39.000 -0.385 0.000 0.968 40 F HN -0.014 nan 8.300 nan 0.000 0.476 41 F N 0.868 120.592 119.950 -0.377 0.000 2.095 41 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 41 F C 2.692 178.206 175.800 -0.477 0.000 1.104 41 F CA 1.577 59.286 58.000 -0.484 0.000 1.232 41 F CB -1.625 37.238 39.000 -0.230 0.000 0.987 41 F HN 0.116 nan 8.300 nan 0.000 0.475 42 A N -0.094 122.615 122.820 -0.186 0.000 1.908 42 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 42 A C 2.428 179.790 177.584 -0.369 0.000 1.181 42 A CA 1.986 53.863 52.037 -0.267 0.000 0.627 42 A CB -1.360 17.512 19.000 -0.213 0.000 0.818 42 A HN 0.329 nan 8.150 nan 0.000 0.445 43 A N -0.590 121.910 122.820 -0.533 0.000 1.877 43 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 43 A C 2.145 179.486 177.584 -0.405 0.000 1.186 43 A CA 1.743 53.450 52.037 -0.550 0.000 0.620 43 A CB -0.650 17.879 19.000 -0.786 0.000 0.822 43 A HN 0.720 nan 8.150 nan 0.000 0.443 44 L N 0.114 121.044 121.223 -0.489 0.000 2.093 44 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 44 L C 2.350 179.054 176.870 -0.276 0.000 1.085 44 L CA 2.240 56.836 54.840 -0.406 0.000 0.755 44 L CB -0.986 40.712 42.059 -0.602 0.000 0.904 44 L HN 0.297 nan 8.230 nan 0.000 0.435 45 G N -0.358 108.272 108.800 -0.283 0.000 2.402 45 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 45 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 45 G C 1.623 176.416 174.900 -0.178 0.000 1.162 45 G CA 1.083 46.044 45.100 -0.232 0.000 0.777 45 G HN 0.467 nan 8.290 nan 0.000 0.539 46 I N 0.426 120.884 120.570 -0.187 0.000 2.315 46 I HA -0.069 4.101 4.170 -0.000 0.000 0.248 46 I C 2.598 178.677 176.117 -0.063 0.000 1.117 46 I CA 0.626 61.850 61.300 -0.127 0.000 1.404 46 I CB -0.134 37.776 38.000 -0.151 0.000 1.071 46 I HN 0.140 nan 8.210 nan 0.000 0.419 47 I N 0.578 121.096 120.570 -0.087 0.000 2.226 47 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 47 I C 2.396 178.545 176.117 0.053 0.000 1.100 47 I CA 1.453 62.737 61.300 -0.028 0.000 1.374 47 I CB -0.226 37.724 38.000 -0.084 0.000 1.057 47 I HN 0.214 nan 8.210 nan 0.000 0.413 48 L N 0.238 121.474 121.223 0.021 0.000 2.141 48 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 48 L C 2.474 179.427 176.870 0.139 0.000 1.094 48 L CA 1.254 56.158 54.840 0.105 0.000 0.763 48 L CB -0.409 41.666 42.059 0.028 0.000 0.908 48 L HN 0.220 nan 8.230 nan 0.000 0.437 49 I N 0.040 120.653 120.570 0.071 0.000 2.252 49 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 49 I C 2.823 179.025 176.117 0.141 0.000 1.102 49 I CA 1.108 62.455 61.300 0.078 0.000 1.385 49 I CB -0.428 37.591 38.000 0.031 0.000 1.064 49 I HN 0.190 nan 8.210 nan 0.000 0.414 50 A N 0.510 123.448 122.820 0.195 0.000 1.902 50 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 50 A C 2.280 180.069 177.584 0.342 0.000 1.181 50 A CA 1.387 53.627 52.037 0.337 0.000 0.623 50 A CB -1.166 18.028 19.000 0.322 0.000 0.818 50 A HN 0.737 nan 8.150 nan 0.000 0.443 51 W N 0.441 121.779 121.300 0.063 0.000 2.355 51 W HA -0.178 4.482 4.660 -0.000 0.000 0.309 51 W C 2.489 178.997 176.519 -0.017 0.000 1.206 51 W CA 1.491 58.849 57.345 0.021 0.000 1.284 51 W CB -0.098 29.366 29.460 0.006 0.000 1.145 51 W HN 0.406 nan 8.180 nan 0.000 0.502 52 S N 0.569 116.236 115.700 -0.054 0.000 2.419 52 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 52 S C 1.860 176.331 174.600 -0.215 0.000 1.016 52 S CA 1.571 59.651 58.200 -0.199 0.000 0.974 52 S CB -0.444 62.733 63.200 -0.039 0.000 0.786 52 S HN 0.315 nan 8.310 nan 0.000 0.492 53 A N 0.497 123.222 122.820 -0.159 0.000 1.930 53 A HA 0.104 4.424 4.320 -0.000 0.000 0.215 53 A C 2.256 179.530 177.584 -0.517 0.000 1.176 53 A CA 1.318 53.189 52.037 -0.276 0.000 0.632 53 A CB -0.738 18.141 19.000 -0.201 0.000 0.819 53 A HN 0.440 nan 8.150 nan 0.000 0.445 54 V N 0.320 119.944 119.914 -0.482 0.000 2.407 54 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 54 V C 2.505 178.332 176.094 -0.444 0.000 1.055 54 V CA 1.800 63.828 62.300 -0.455 0.000 1.049 54 V CB -0.752 31.015 31.823 -0.093 0.000 0.662 54 V HN 0.554 nan 8.190 nan 0.000 0.455 55 L N -0.578 120.312 121.223 -0.555 0.000 2.093 55 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 55 L C 2.601 179.291 176.870 -0.301 0.000 1.085 55 L CA 1.604 56.151 54.840 -0.488 0.000 0.755 55 L CB -0.519 41.187 42.059 -0.588 0.000 0.904 55 L HN 0.368 nan 8.230 nan 0.000 0.435 56 Q N 0.114 119.754 119.800 -0.267 0.000 2.167 56 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 56 Q C 1.290 177.184 176.000 -0.176 0.000 0.970 56 Q CA 1.097 56.798 55.803 -0.170 0.000 0.855 56 Q CB 0.199 28.866 28.738 -0.117 0.000 0.911 56 Q HN 0.573 nan 8.270 nan 0.000 0.438 57 G N 0.160 108.804 108.800 -0.259 0.000 2.131 57 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.223 57 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.223 57 G C -0.005 174.746 174.900 -0.248 0.000 0.990 57 G CA 0.419 45.376 45.100 -0.239 0.000 0.671 57 G HN 0.422 nan 8.290 nan 0.000 0.521 58 T N -2.143 112.222 114.554 -0.316 0.000 2.900 58 T HA 0.572 4.922 4.350 -0.000 0.000 0.303 58 T C -0.236 174.299 174.700 -0.277 0.000 1.142 58 T CA -0.324 61.647 62.100 -0.214 0.000 1.007 58 T CB 1.181 70.016 68.868 -0.056 0.000 1.156 58 T HN 0.315 nan 8.240 nan 0.000 0.490 59 W N 1.942 123.263 121.300 0.035 0.000 2.870 59 W HA 0.373 5.033 4.660 -0.000 0.000 0.358 59 W C 0.959 177.502 176.519 0.041 0.000 1.043 59 W CA -0.721 56.645 57.345 0.036 0.000 1.692 59 W CB 0.686 30.166 29.460 0.033 0.000 1.100 59 W HN 0.468 nan 8.180 nan 0.000 0.557 60 N N 1.885 120.738 118.700 0.255 0.000 2.442 60 N HA 0.062 4.801 4.740 -0.000 0.000 0.265 60 N C -1.858 173.760 175.510 0.180 0.000 1.138 60 N CA -1.154 52.011 53.050 0.190 0.000 0.956 60 N CB 1.610 40.183 38.487 0.144 0.000 1.067 60 N HN -0.137 nan 8.380 nan 0.000 0.474 61 P HA -0.054 nan 4.420 nan 0.000 0.225 61 P C 0.751 178.152 177.300 0.169 0.000 1.148 61 P CA 0.928 64.115 63.100 0.145 0.000 0.779 61 P CB 0.425 32.192 31.700 0.111 0.000 0.780 62 Q N -1.526 118.401 119.800 0.212 0.000 2.389 62 Q HA 0.088 4.427 4.340 -0.000 0.000 0.204 62 Q C 1.444 177.627 176.000 0.305 0.000 0.944 62 Q CA 0.879 56.878 55.803 0.327 0.000 0.908 62 Q CB -0.128 28.791 28.738 0.302 0.000 1.002 62 Q HN 0.310 nan 8.270 nan 0.000 0.493 63 L N -0.344 120.998 121.223 0.199 0.000 2.537 63 L HA 0.268 4.608 4.340 -0.000 0.000 0.224 63 L C 1.025 177.977 176.870 0.137 0.000 1.065 63 L CA 0.020 54.959 54.840 0.164 0.000 0.860 63 L CB -0.334 41.793 42.059 0.114 0.000 1.086 63 L HN 0.084 nan 8.230 nan 0.000 0.482 64 I N 0.901 121.542 120.570 0.119 0.000 2.821 64 I HA -0.097 4.073 4.170 -0.000 0.000 0.294 64 I C 0.577 176.740 176.117 0.077 0.000 1.210 64 I CA 0.825 62.176 61.300 0.086 0.000 1.430 64 I CB 0.337 38.395 38.000 0.096 0.000 1.356 64 I HN 0.115 nan 8.210 nan 0.000 0.563 65 S N 5.900 121.628 115.700 0.047 0.000 2.668 65 S HA 0.464 4.934 4.470 -0.000 0.000 0.277 65 S C -0.873 173.668 174.600 -0.099 0.000 1.170 65 S CA -0.690 57.466 58.200 -0.072 0.000 0.994 65 S CB 1.213 64.314 63.200 -0.165 0.000 1.051 65 S HN 0.265 nan 8.310 nan 0.000 0.484 66 V N 6.483 126.350 119.914 -0.078 0.000 2.318 66 V HA 0.428 4.548 4.120 -0.000 0.000 0.271 66 V C -0.921 175.130 176.094 -0.072 0.000 1.030 66 V CA -0.528 61.792 62.300 0.035 0.000 0.844 66 V CB -0.341 31.588 31.823 0.177 0.000 1.015 66 V HN 0.820 nan 8.190 nan 0.000 0.460 67 Y N 6.847 127.138 120.300 -0.014 0.000 2.301 67 Y HA 0.449 4.999 4.550 -0.000 0.000 0.325 67 Y C -1.566 174.126 175.900 -0.348 0.000 1.203 67 Y CA -2.336 55.663 58.100 -0.168 0.000 1.255 67 Y CB 0.853 39.246 38.460 -0.112 0.000 1.232 67 Y HN 0.406 nan 8.280 nan 0.000 0.501 68 P HA 0.204 nan 4.420 nan 0.000 0.279 68 P C -2.668 174.404 177.300 -0.380 0.000 1.282 68 P CA -1.672 60.813 63.100 -1.025 0.000 0.788 68 P CB 0.376 31.001 31.700 -1.791 0.000 1.139 69 P HA 0.080 nan 4.420 nan 0.000 0.271 69 P C -0.308 176.992 177.300 0.000 0.000 1.233 69 P CA 0.202 63.236 63.100 -0.109 0.000 0.789 69 P CB -0.017 31.622 31.700 -0.102 0.000 0.951 70 A N 1.532 124.458 122.820 0.175 0.000 2.386 70 A HA 0.115 4.435 4.320 -0.000 0.000 0.248 70 A C 1.531 179.146 177.584 0.051 0.000 1.082 70 A CA -0.206 51.882 52.037 0.085 0.000 0.789 70 A CB -0.660 18.394 19.000 0.090 0.000 1.025 70 A HN 0.631 nan 8.150 nan 0.000 0.490 71 L N 0.235 121.406 121.223 -0.087 0.000 2.129 71 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 71 L C 2.190 179.018 176.870 -0.070 0.000 1.087 71 L CA 1.737 56.482 54.840 -0.159 0.000 0.757 71 L CB -0.548 41.349 42.059 -0.269 0.000 0.896 71 L HN 0.807 nan 8.230 nan 0.000 0.434 72 E N -0.700 119.453 120.200 -0.078 0.000 2.209 72 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 72 E C 1.728 178.252 176.600 -0.126 0.000 0.993 72 E CA 1.121 57.446 56.400 -0.125 0.000 0.819 72 E CB -0.260 29.317 29.700 -0.204 0.000 0.745 72 E HN 0.457 nan 8.360 nan 0.000 0.477 73 Y N 0.087 120.383 120.300 -0.006 0.000 2.616 73 Y HA 0.042 4.592 4.550 -0.000 0.000 0.296 73 Y C 1.794 177.728 175.900 0.058 0.000 1.154 73 Y CA 0.663 58.786 58.100 0.039 0.000 1.325 73 Y CB -0.420 38.081 38.460 0.068 0.000 1.007 73 Y HN 0.110 nan 8.280 nan 0.000 0.542 74 G N 0.678 109.555 108.800 0.128 0.000 2.652 74 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.318 74 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.318 74 G C 0.659 175.571 174.900 0.021 0.000 1.295 74 G CA 0.704 45.834 45.100 0.051 0.000 0.999 74 G HN 0.293 nan 8.290 nan 0.000 0.548 75 L N 2.504 123.707 121.223 -0.033 0.000 2.741 75 L HA 0.439 4.779 4.340 -0.000 0.000 0.237 75 L C 1.794 178.920 176.870 0.428 0.000 1.178 75 L CA 0.139 54.901 54.840 -0.130 0.000 0.973 75 L CB -0.352 41.545 42.059 -0.269 0.000 1.255 75 L HN 0.669 nan 8.230 nan 0.000 0.498 76 G N -0.449 108.571 108.800 0.367 0.000 2.562 76 G HA2 0.441 4.401 3.960 -0.000 0.000 0.275 76 G HA3 0.441 4.401 3.960 -0.000 0.000 0.275 76 G C 0.129 175.216 174.900 0.311 0.000 1.196 76 G CA -0.135 45.163 45.100 0.330 0.000 0.908 76 G HN 0.152 nan 8.290 nan 0.000 0.524 77 G N -1.282 107.620 108.800 0.171 0.000 2.503 77 G HA2 0.645 4.605 3.960 -0.000 0.000 0.257 77 G HA3 0.645 4.605 3.960 -0.000 0.000 0.257 77 G C -0.126 174.732 174.900 -0.071 0.000 1.214 77 G CA 0.547 45.666 45.100 0.033 0.000 0.839 77 G HN 1.065 nan 8.290 nan 0.000 0.559 78 A N 2.091 124.769 122.820 -0.237 0.000 2.430 78 A HA 0.911 5.231 4.320 -0.000 0.000 0.300 78 A C -2.719 174.713 177.584 -0.253 0.000 1.124 78 A CA -1.524 50.204 52.037 -0.514 0.000 0.766 78 A CB 1.459 19.864 19.000 -0.991 0.000 1.328 78 A HN 0.522 nan 8.150 nan 0.000 0.424 79 P HA 0.214 nan 4.420 nan 0.000 0.268 79 P C 0.976 178.241 177.300 -0.058 0.000 1.205 79 P CA -0.228 62.834 63.100 -0.063 0.000 0.771 79 P CB 0.419 32.114 31.700 -0.007 0.000 0.858 80 L N 2.380 123.602 121.223 -0.002 0.000 1.997 80 L HA -0.358 3.982 4.340 -0.000 0.000 0.227 80 L C 2.261 179.127 176.870 -0.006 0.000 1.087 80 L CA 2.463 57.321 54.840 0.029 0.000 0.797 80 L CB -1.262 40.868 42.059 0.118 0.000 0.902 80 L HN 0.450 nan 8.230 nan 0.000 0.441 81 A N -0.708 122.097 122.820 -0.025 0.000 2.121 81 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 81 A C 1.722 179.278 177.584 -0.046 0.000 1.154 81 A CA 1.278 53.275 52.037 -0.066 0.000 0.679 81 A CB -0.254 18.697 19.000 -0.082 0.000 0.795 81 A HN 0.432 nan 8.150 nan 0.000 0.458 82 K N -1.244 119.127 120.400 -0.048 0.000 2.699 82 K HA 0.389 4.709 4.320 -0.000 0.000 0.210 82 K C 0.727 177.254 176.600 -0.121 0.000 1.076 82 K CA 0.353 56.608 56.287 -0.053 0.000 1.109 82 K CB 0.281 32.779 32.500 -0.003 0.000 0.862 82 K HN 0.468 nan 8.250 nan 0.000 0.470 83 G N 0.020 108.774 108.800 -0.077 0.000 2.380 83 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.197 83 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.197 83 G C 1.029 175.912 174.900 -0.027 0.000 1.001 83 G CA -0.195 44.863 45.100 -0.071 0.000 0.668 83 G HN 0.406 nan 8.290 nan 0.000 0.483 84 G N 0.747 109.502 108.800 -0.076 0.000 2.422 84 G HA2 0.049 4.009 3.960 -0.000 0.000 0.218 84 G HA3 0.049 4.009 3.960 -0.000 0.000 0.218 84 G C 1.722 176.619 174.900 -0.005 0.000 1.146 84 G CA 1.603 46.669 45.100 -0.057 0.000 0.769 84 G HN 0.529 nan 8.290 nan 0.000 0.547 85 L N -0.673 120.570 121.223 0.034 0.000 2.046 85 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 85 L C 2.355 179.253 176.870 0.046 0.000 1.077 85 L CA 1.189 56.061 54.840 0.053 0.000 0.747 85 L CB -1.030 41.071 42.059 0.069 0.000 0.896 85 L HN 0.552 nan 8.230 nan 0.000 0.432 86 W N 0.114 121.349 121.300 -0.108 0.000 2.363 86 W HA -0.216 4.444 4.660 -0.000 0.000 0.296 86 W C 2.560 178.968 176.519 -0.186 0.000 1.212 86 W CA 1.516 58.768 57.345 -0.155 0.000 1.260 86 W CB 0.005 29.302 29.460 -0.271 0.000 1.131 86 W HN 0.218 nan 8.180 nan 0.000 0.530 87 Q N 0.021 119.846 119.800 0.041 0.000 2.046 87 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 87 Q C 2.196 178.004 176.000 -0.320 0.000 0.975 87 Q CA 2.186 57.860 55.803 -0.216 0.000 0.836 87 Q CB -0.437 28.176 28.738 -0.209 0.000 0.896 87 Q HN 0.398 nan 8.270 nan 0.000 0.428 88 I N 0.288 120.741 120.570 -0.195 0.000 2.315 88 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 88 I C 2.087 178.078 176.117 -0.211 0.000 1.117 88 I CA 0.962 62.162 61.300 -0.166 0.000 1.404 88 I CB -0.176 37.771 38.000 -0.088 0.000 1.071 88 I HN 0.206 nan 8.210 nan 0.000 0.419 89 I N 0.411 120.845 120.570 -0.228 0.000 2.394 89 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 89 I C 2.393 178.288 176.117 -0.370 0.000 1.136 89 I CA 1.355 62.502 61.300 -0.254 0.000 1.425 89 I CB -0.428 37.475 38.000 -0.163 0.000 1.079 89 I HN 0.222 nan 8.210 nan 0.000 0.425 90 T N 0.938 115.192 114.554 -0.500 0.000 2.904 90 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 90 T C 1.886 176.346 174.700 -0.399 0.000 1.059 90 T CA 1.061 62.835 62.100 -0.543 0.000 1.137 90 T CB -0.073 68.188 68.868 -1.011 0.000 0.879 90 T HN 0.256 nan 8.240 nan 0.000 0.467 91 I N 0.521 120.875 120.570 -0.360 0.000 2.286 91 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 91 I C 2.476 178.390 176.117 -0.339 0.000 1.104 91 I CA 0.695 61.824 61.300 -0.285 0.000 1.397 91 I CB -0.387 37.501 38.000 -0.186 0.000 1.072 91 I HN 0.307 nan 8.210 nan 0.000 0.417 92 C N 0.859 119.982 119.300 -0.295 0.000 2.425 92 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 92 C C 3.191 177.858 174.990 -0.538 0.000 1.280 92 C CA 0.908 59.764 59.018 -0.270 0.000 1.744 92 C CB -1.161 26.465 27.740 -0.190 0.000 1.989 92 C HN 0.583 nan 8.230 nan 0.000 0.491 93 A N 0.529 122.968 122.820 -0.636 0.000 1.873 93 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 93 A C 2.209 179.020 177.584 -1.288 0.000 1.186 93 A CA 2.475 53.864 52.037 -1.079 0.000 0.616 93 A CB -1.206 17.207 19.000 -0.979 0.000 0.823 93 A HN 0.538 nan 8.150 nan 0.000 0.442 94 T N -0.089 114.050 114.554 -0.692 0.000 2.720 94 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 94 T C 1.935 176.330 174.700 -0.508 0.000 1.037 94 T CA 1.565 63.422 62.100 -0.405 0.000 1.144 94 T CB -0.673 68.075 68.868 -0.200 0.000 0.864 94 T HN 0.591 nan 8.240 nan 0.000 0.444 95 G N 0.958 109.271 108.800 -0.812 0.000 2.402 95 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.216 95 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.216 95 G C 1.826 176.255 174.900 -0.785 0.000 1.162 95 G CA 0.854 45.216 45.100 -1.229 0.000 0.777 95 G HN 0.586 nan 8.290 nan 0.000 0.539 96 A N 0.588 123.014 122.820 -0.656 0.000 1.898 96 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 96 A C 2.146 179.746 177.584 0.028 0.000 1.181 96 A CA 1.436 53.350 52.037 -0.205 0.000 0.620 96 A CB -0.493 18.311 19.000 -0.326 0.000 0.819 96 A HN 0.244 nan 8.150 nan 0.000 0.442 97 F N 0.004 119.908 119.950 -0.078 0.000 2.146 97 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 97 F C 2.507 178.372 175.800 0.109 0.000 1.096 97 F CA 0.728 58.752 58.000 0.040 0.000 1.275 97 F CB -1.281 37.617 39.000 -0.169 0.000 1.008 97 F HN 0.020 nan 8.300 nan 0.000 0.480 98 V N -0.727 119.265 119.914 0.130 0.000 2.307 98 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 98 V C 2.384 178.538 176.094 0.101 0.000 1.045 98 V CA 2.039 64.375 62.300 0.060 0.000 1.024 98 V CB -1.031 30.775 31.823 -0.029 0.000 0.651 98 V HN 0.287 nan 8.190 nan 0.000 0.449 99 S N -1.240 114.550 115.700 0.150 0.000 2.382 99 S HA -0.230 4.240 4.470 -0.000 0.000 0.228 99 S C 1.609 176.369 174.600 0.266 0.000 1.027 99 S CA 1.493 59.829 58.200 0.226 0.000 0.991 99 S CB -0.415 63.012 63.200 0.378 0.000 0.823 99 S HN 0.777 nan 8.310 nan 0.000 0.469 100 W N 2.253 123.668 121.300 0.192 0.000 2.363 100 W HA -0.147 4.513 4.660 -0.000 0.000 0.296 100 W C 2.363 179.023 176.519 0.235 0.000 1.212 100 W CA 1.316 58.798 57.345 0.228 0.000 1.260 100 W CB -0.448 29.193 29.460 0.302 0.000 1.131 100 W HN 0.352 nan 8.180 nan 0.000 0.530 101 A N 0.301 123.418 122.820 0.494 0.000 1.898 101 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 101 A C 1.829 179.454 177.584 0.069 0.000 1.181 101 A CA 1.450 53.710 52.037 0.372 0.000 0.620 101 A CB -1.002 18.182 19.000 0.307 0.000 0.819 101 A HN 0.208 nan 8.150 nan 0.000 0.442 102 L N -0.252 120.885 121.223 -0.144 0.000 2.141 102 L HA -0.030 4.309 4.340 -0.000 0.000 0.209 102 L C 2.460 179.194 176.870 -0.226 0.000 1.094 102 L CA 1.917 56.483 54.840 -0.456 0.000 0.763 102 L CB -0.979 40.256 42.059 -1.373 0.000 0.908 102 L HN 0.532 nan 8.230 nan 0.000 0.437 103 R N -0.003 120.466 120.500 -0.051 0.000 2.092 103 R HA -0.137 4.203 4.340 -0.000 0.000 0.231 103 R C 2.043 178.350 176.300 0.012 0.000 1.119 103 R CA 1.251 57.420 56.100 0.116 0.000 0.970 103 R CB -0.014 30.297 30.300 0.018 0.000 0.864 103 R HN 0.425 nan 8.270 nan 0.000 0.440 104 E N -0.073 120.084 120.200 -0.072 0.000 2.077 104 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 104 E C 2.015 178.652 176.600 0.061 0.000 0.989 104 E CA 1.469 57.844 56.400 -0.041 0.000 0.800 104 E CB 0.043 29.743 29.700 -0.000 0.000 0.746 104 E HN 0.166 nan 8.360 nan 0.000 0.452 105 V N 1.882 121.854 119.914 0.096 0.000 2.287 105 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 105 V C 2.119 178.321 176.094 0.180 0.000 1.053 105 V CA 1.935 64.340 62.300 0.174 0.000 1.027 105 V CB -0.499 31.349 31.823 0.042 0.000 0.646 105 V HN 0.261 nan 8.190 nan 0.000 0.447 106 E N -0.161 120.117 120.200 0.131 0.000 2.058 106 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 106 E C 2.209 178.785 176.600 -0.040 0.000 0.997 106 E CA 1.646 58.108 56.400 0.103 0.000 0.801 106 E CB -0.259 29.555 29.700 0.190 0.000 0.746 106 E HN 0.559 nan 8.360 nan 0.000 0.450 107 I N 0.936 121.444 120.570 -0.103 0.000 2.208 107 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 107 I C 2.550 178.624 176.117 -0.070 0.000 1.097 107 I CA 0.807 61.996 61.300 -0.185 0.000 1.363 107 I CB -0.340 37.584 38.000 -0.127 0.000 1.051 107 I HN 0.239 nan 8.210 nan 0.000 0.413 108 C N 0.633 119.941 119.300 0.013 0.000 2.429 108 C HA -0.138 4.321 4.460 -0.000 0.000 0.277 108 C C 2.894 177.870 174.990 -0.023 0.000 1.262 108 C CA 0.804 59.814 59.018 -0.013 0.000 1.733 108 C CB -1.266 26.484 27.740 0.017 0.000 2.010 108 C HN 0.437 nan 8.230 nan 0.000 0.483 109 R N 0.996 121.554 120.500 0.097 0.000 2.075 109 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 109 R C 2.277 178.599 176.300 0.037 0.000 1.126 109 R CA 1.203 57.366 56.100 0.105 0.000 0.963 109 R CB -0.406 29.992 30.300 0.163 0.000 0.858 109 R HN 0.544 nan 8.270 nan 0.000 0.435 110 K N 1.157 121.555 120.400 -0.004 0.000 2.147 110 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 110 K C 1.691 178.322 176.600 0.052 0.000 1.049 110 K CA 1.043 57.333 56.287 0.005 0.000 0.936 110 K CB 0.111 32.565 32.500 -0.075 0.000 0.722 110 K HN 0.157 nan 8.250 nan 0.000 0.446 111 L N -0.407 120.829 121.223 0.022 0.000 2.567 111 L HA 0.171 4.511 4.340 -0.000 0.000 0.225 111 L C 0.876 177.759 176.870 0.023 0.000 1.119 111 L CA 0.335 55.199 54.840 0.039 0.000 0.871 111 L CB 0.331 42.373 42.059 -0.028 0.000 1.036 111 L HN 0.440 nan 8.230 nan 0.000 0.459 112 G N 1.986 110.782 108.800 -0.006 0.000 2.246 112 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.273 112 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.273 112 G C 0.165 175.016 174.900 -0.081 0.000 1.055 112 G CA 0.759 45.842 45.100 -0.029 0.000 0.851 112 G HN 0.497 nan 8.290 nan 0.000 0.500 113 I N -2.782 117.703 120.570 -0.142 0.000 3.100 113 I HA 0.931 5.101 4.170 -0.000 0.000 0.312 113 I C 0.997 176.933 176.117 -0.300 0.000 1.063 113 I CA -1.034 60.170 61.300 -0.161 0.000 1.031 113 I CB 1.298 39.228 38.000 -0.118 0.000 1.243 113 I HN 0.192 nan 8.210 nan 0.000 0.483 114 G N 0.672 109.371 108.800 -0.169 0.000 2.699 114 G HA2 0.153 4.113 3.960 -0.000 0.000 0.246 114 G HA3 0.153 4.113 3.960 -0.000 0.000 0.246 114 G C -0.641 174.125 174.900 -0.223 0.000 1.219 114 G CA -0.246 44.775 45.100 -0.132 0.000 0.866 114 G HN 0.696 nan 8.290 nan 0.000 0.572 115 Y N -0.540 119.801 120.300 0.068 0.000 2.571 115 Y HA 0.172 4.722 4.550 -0.000 0.000 0.275 115 Y C 2.071 178.031 175.900 0.099 0.000 1.179 115 Y CA -0.197 57.937 58.100 0.055 0.000 1.242 115 Y CB -0.201 38.255 38.460 -0.006 0.000 1.126 115 Y HN 0.628 nan 8.280 nan 0.000 0.524 116 H N -0.466 118.701 119.070 0.161 0.000 2.390 116 H HA -0.202 4.354 4.556 -0.000 0.000 0.298 116 H C 2.016 177.530 175.328 0.309 0.000 1.106 116 H CA 2.188 58.376 56.048 0.233 0.000 1.297 116 H CB -0.331 29.507 29.762 0.127 0.000 1.375 116 H HN 0.358 nan 8.280 nan 0.000 0.509 117 I N 0.641 121.419 120.570 0.346 0.000 2.113 117 I HA -0.173 3.997 4.170 -0.000 0.000 0.238 117 I C -0.391 175.916 176.117 0.316 0.000 1.070 117 I CA 1.083 62.544 61.300 0.268 0.000 1.332 117 I CB -1.278 36.827 38.000 0.176 0.000 1.044 117 I HN 0.269 nan 8.210 nan 0.000 0.402 118 P HA -0.217 nan 4.420 nan 0.000 0.220 118 P C 1.758 179.275 177.300 0.362 0.000 1.148 118 P CA 1.538 64.857 63.100 0.365 0.000 0.803 118 P CB -0.252 31.618 31.700 0.283 0.000 0.782 119 F N 1.806 121.887 119.950 0.217 0.000 2.134 119 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 119 F C 2.261 178.242 175.800 0.302 0.000 1.097 119 F CA 1.585 59.706 58.000 0.201 0.000 1.264 119 F CB -0.980 38.108 39.000 0.146 0.000 1.001 119 F HN -0.080 nan 8.300 nan 0.000 0.479 120 A N 0.128 123.019 122.820 0.118 0.000 1.898 120 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 120 A C 2.131 179.814 177.584 0.165 0.000 1.181 120 A CA 1.386 53.414 52.037 -0.015 0.000 0.620 120 A CB -1.650 17.398 19.000 0.079 0.000 0.819 120 A HN 0.530 nan 8.150 nan 0.000 0.442 121 F N 1.421 121.420 119.950 0.082 0.000 2.269 121 F HA -0.044 4.483 4.527 -0.000 0.000 0.301 121 F C 2.333 178.183 175.800 0.083 0.000 1.082 121 F CA 0.575 58.628 58.000 0.087 0.000 1.360 121 F CB -0.643 38.438 39.000 0.135 0.000 1.041 121 F HN 0.242 nan 8.300 nan 0.000 0.512 122 A N -0.258 122.546 122.820 -0.027 0.000 1.972 122 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 122 A C 2.079 179.579 177.584 -0.141 0.000 1.169 122 A CA 1.482 53.413 52.037 -0.178 0.000 0.635 122 A CB -1.460 17.472 19.000 -0.113 0.000 0.810 122 A HN 0.369 nan 8.150 nan 0.000 0.446 123 F N 0.182 120.011 119.950 -0.201 0.000 2.171 123 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 123 F C 2.747 178.505 175.800 -0.071 0.000 1.090 123 F CA 1.005 58.927 58.000 -0.128 0.000 1.293 123 F CB -0.537 38.376 39.000 -0.144 0.000 1.013 123 F HN 0.263 nan 8.300 nan 0.000 0.486 124 A N 0.102 122.989 122.820 0.112 0.000 1.930 124 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 124 A C 2.250 179.806 177.584 -0.046 0.000 1.175 124 A CA 1.452 53.522 52.037 0.054 0.000 0.627 124 A CB -1.009 18.046 19.000 0.092 0.000 0.815 124 A HN 0.383 nan 8.150 nan 0.000 0.443 125 I N -0.812 119.630 120.570 -0.214 0.000 2.252 125 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 125 I C 2.130 178.265 176.117 0.029 0.000 1.102 125 I CA 0.802 62.005 61.300 -0.161 0.000 1.385 125 I CB -0.298 37.518 38.000 -0.307 0.000 1.064 125 I HN 0.207 nan 8.210 nan 0.000 0.414 126 L N 0.774 121.996 121.223 -0.003 0.000 2.131 126 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 126 L C 2.654 179.601 176.870 0.128 0.000 1.092 126 L CA 1.982 56.869 54.840 0.079 0.000 0.759 126 L CB -1.186 40.870 42.059 -0.006 0.000 0.903 126 L HN 0.195 nan 8.230 nan 0.000 0.435 127 A N -1.636 121.254 122.820 0.117 0.000 1.898 127 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 127 A C 2.301 179.990 177.584 0.174 0.000 1.181 127 A CA 1.460 53.584 52.037 0.145 0.000 0.620 127 A CB -0.922 18.170 19.000 0.153 0.000 0.819 127 A HN 0.476 nan 8.150 nan 0.000 0.442 128 Y N 0.063 120.399 120.300 0.060 0.000 2.145 128 Y HA -0.145 4.404 4.550 -0.000 0.000 0.286 128 Y C 1.846 177.795 175.900 0.081 0.000 1.145 128 Y CA 1.646 59.813 58.100 0.111 0.000 1.148 128 Y CB -0.378 38.124 38.460 0.069 0.000 0.981 128 Y HN 0.176 nan 8.280 nan 0.000 0.507 129 L N 0.076 121.217 121.223 -0.137 0.000 2.131 129 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 129 L C 2.423 178.990 176.870 -0.505 0.000 1.092 129 L CA 2.236 56.798 54.840 -0.464 0.000 0.759 129 L CB -1.364 40.375 42.059 -0.534 0.000 0.903 129 L HN 0.276 nan 8.230 nan 0.000 0.435 130 T N -0.617 113.885 114.554 -0.087 0.000 2.708 130 T HA -0.155 4.194 4.350 -0.000 0.000 0.266 130 T C 1.910 176.692 174.700 0.136 0.000 1.037 130 T CA 1.339 63.554 62.100 0.192 0.000 1.146 130 T CB -0.192 68.828 68.868 0.252 0.000 0.865 130 T HN 0.236 nan 8.240 nan 0.000 0.435 131 L N 0.156 121.451 121.223 0.119 0.000 2.240 131 L HA 0.101 4.441 4.340 -0.000 0.000 0.211 131 L C 2.323 179.276 176.870 0.138 0.000 1.106 131 L CA 0.541 55.510 54.840 0.214 0.000 0.793 131 L CB -0.199 42.053 42.059 0.322 0.000 0.927 131 L HN 0.117 nan 8.230 nan 0.000 0.446 132 V N -0.980 118.895 119.914 -0.065 0.000 3.565 132 V HA 0.027 4.147 4.120 -0.000 0.000 0.260 132 V C 1.326 177.498 176.094 0.130 0.000 1.231 132 V CA 0.685 62.949 62.300 -0.061 0.000 1.100 132 V CB 1.246 32.743 31.823 -0.543 0.000 0.807 132 V HN 0.300 nan 8.190 nan 0.000 0.454 133 L N -2.713 118.502 121.223 -0.012 0.000 2.769 133 L HA 0.356 4.696 4.340 -0.000 0.000 0.175 133 L C 1.798 178.719 176.870 0.084 0.000 1.099 133 L CA 1.172 56.059 54.840 0.077 0.000 0.876 133 L CB -0.499 41.436 42.059 -0.205 0.000 1.498 133 L HN 0.114 nan 8.230 nan 0.000 0.499 134 F N 1.206 121.209 119.950 0.088 0.000 2.046 134 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 134 F C 2.874 178.698 175.800 0.039 0.000 1.123 134 F CA 2.107 60.136 58.000 0.049 0.000 1.199 134 F CB -1.144 37.875 39.000 0.031 0.000 0.972 134 F HN 0.107 nan 8.300 nan 0.000 0.474 135 R N 0.222 120.877 120.500 0.258 0.000 2.073 135 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 135 R C -0.513 175.857 176.300 0.117 0.000 1.134 135 R CA 1.678 57.880 56.100 0.170 0.000 0.952 135 R CB -1.447 28.969 30.300 0.193 0.000 0.850 135 R HN 0.166 nan 8.270 nan 0.000 0.433 136 P HA -0.151 nan 4.420 nan 0.000 0.215 136 P C 1.331 178.580 177.300 -0.083 0.000 1.157 136 P CA 1.144 64.303 63.100 0.098 0.000 0.868 136 P CB 0.040 31.833 31.700 0.155 0.000 0.788 137 V N -1.010 118.818 119.914 -0.142 0.000 2.343 137 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 137 V C 2.370 178.425 176.094 -0.065 0.000 1.051 137 V CA 1.901 64.085 62.300 -0.194 0.000 1.036 137 V CB -1.083 30.690 31.823 -0.085 0.000 0.654 137 V HN 0.114 nan 8.190 nan 0.000 0.451 138 M N -1.419 118.185 119.600 0.007 0.000 2.229 138 M HA -0.147 4.332 4.480 -0.000 0.000 0.264 138 M C 2.080 178.387 176.300 0.012 0.000 1.063 138 M CA 1.798 57.111 55.300 0.021 0.000 1.114 138 M CB -0.289 32.335 32.600 0.041 0.000 1.387 138 M HN 0.286 nan 8.290 nan 0.000 0.420 139 M N -0.960 118.633 119.600 -0.012 0.000 2.558 139 M HA 0.116 4.596 4.480 -0.000 0.000 0.255 139 M C 1.165 177.497 176.300 0.052 0.000 1.113 139 M CA 0.745 56.013 55.300 -0.053 0.000 1.097 139 M CB 0.261 32.661 32.600 -0.333 0.000 1.426 139 M HN 0.549 nan 8.290 nan 0.000 0.488 140 G N 0.988 109.805 108.800 0.028 0.000 2.141 140 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.231 140 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.231 140 G C -0.049 174.849 174.900 -0.003 0.000 0.984 140 G CA -0.006 45.101 45.100 0.010 0.000 0.660 140 G HN 0.762 nan 8.290 nan 0.000 0.525 141 A N -1.659 121.180 122.820 0.031 0.000 2.532 141 A HA 0.587 4.907 4.320 -0.000 0.000 0.296 141 A C 0.247 177.798 177.584 -0.056 0.000 1.058 141 A CA 0.206 52.207 52.037 -0.060 0.000 0.729 141 A CB 0.061 19.048 19.000 -0.021 0.000 1.285 141 A HN 0.651 nan 8.150 nan 0.000 0.396 142 W N 1.855 123.172 121.300 0.029 0.000 2.392 142 W HA 0.031 4.691 4.660 -0.000 0.000 0.279 142 W C 2.079 178.426 176.519 -0.287 0.000 1.225 142 W CA 1.153 58.444 57.345 -0.090 0.000 1.233 142 W CB 0.237 29.637 29.460 -0.100 0.000 1.122 142 W HN 0.910 nan 8.180 nan 0.000 0.561 143 G N -0.729 108.033 108.800 -0.063 0.000 2.535 143 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 143 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 143 G C 0.828 175.639 174.900 -0.149 0.000 1.122 143 G CA 0.530 45.508 45.100 -0.204 0.000 0.769 143 G HN 0.300 nan 8.290 nan 0.000 0.549 144 Y N 0.829 121.175 120.300 0.076 0.000 2.546 144 Y HA 0.466 5.016 4.550 -0.000 0.000 0.287 144 Y C 2.006 178.105 175.900 0.331 0.000 1.158 144 Y CA -0.586 57.647 58.100 0.222 0.000 1.307 144 Y CB -0.106 38.471 38.460 0.196 0.000 1.036 144 Y HN 0.250 nan 8.280 nan 0.000 0.532 145 A N 0.500 123.426 122.820 0.177 0.000 2.296 145 A HA 0.428 4.748 4.320 -0.000 0.000 0.264 145 A C -0.226 177.122 177.584 -0.393 0.000 1.097 145 A CA -0.551 51.465 52.037 -0.036 0.000 0.811 145 A CB -0.307 18.615 19.000 -0.129 0.000 1.072 145 A HN 0.269 nan 8.150 nan 0.000 0.495 146 F N -0.294 119.147 119.950 -0.849 0.000 2.375 146 F HA 0.667 5.194 4.527 -0.000 0.000 0.333 146 F C -2.376 173.134 175.800 -0.483 0.000 1.104 146 F CA -3.212 54.079 58.000 -1.181 0.000 1.149 146 F CB 0.128 38.262 39.000 -1.443 0.000 1.190 146 F HN 0.271 nan 8.300 nan 0.000 0.533 147 P HA 0.084 nan 4.420 nan 0.000 0.277 147 P C -1.526 175.777 177.300 0.006 0.000 1.240 147 P CA -0.168 62.770 63.100 -0.271 0.000 0.798 147 P CB 0.629 32.104 31.700 -0.375 0.000 0.979 148 Y N 0.829 121.150 120.300 0.034 0.000 2.650 148 Y HA 0.565 5.115 4.550 -0.000 0.000 0.343 148 Y C 1.256 177.125 175.900 -0.051 0.000 1.078 148 Y CA -0.492 57.615 58.100 0.011 0.000 1.356 148 Y CB 0.059 38.506 38.460 -0.023 0.000 1.204 148 Y HN 0.457 nan 8.280 nan 0.000 0.508 149 G N 1.575 110.447 108.800 0.119 0.000 2.766 149 G HA2 0.373 4.333 3.960 -0.000 0.000 0.297 149 G HA3 0.373 4.333 3.960 -0.000 0.000 0.297 149 G C 0.308 175.277 174.900 0.116 0.000 1.431 149 G CA -0.730 44.418 45.100 0.080 0.000 1.042 149 G HN 0.499 nan 8.290 nan 0.000 0.542 150 I N -0.103 120.486 120.570 0.032 0.000 2.194 150 I HA -0.213 3.957 4.170 -0.000 0.000 0.246 150 I C 1.919 177.921 176.117 -0.191 0.000 1.093 150 I CA 1.860 63.082 61.300 -0.131 0.000 1.355 150 I CB 0.052 37.881 38.000 -0.286 0.000 1.046 150 I HN 0.652 nan 8.210 nan 0.000 0.413 151 W N -0.161 121.272 121.300 0.221 0.000 2.735 151 W HA -0.025 4.635 4.660 -0.000 0.000 0.264 151 W C 2.832 179.448 176.519 0.161 0.000 1.233 151 W CA 0.876 58.317 57.345 0.160 0.000 1.408 151 W CB -0.603 28.924 29.460 0.111 0.000 1.038 151 W HN 0.077 nan 8.180 nan 0.000 0.603 152 T N -1.815 112.951 114.554 0.354 0.000 2.915 152 T HA -0.288 4.062 4.350 -0.000 0.000 0.269 152 T C 1.675 176.561 174.700 0.310 0.000 1.071 152 T CA 1.708 63.976 62.100 0.281 0.000 1.132 152 T CB -0.792 68.153 68.868 0.129 0.000 0.878 152 T HN 0.370 nan 8.240 nan 0.000 0.479 153 H N 1.458 120.634 119.070 0.177 0.000 2.495 153 H HA 0.166 4.721 4.556 -0.000 0.000 0.287 153 H C 1.967 177.445 175.328 0.249 0.000 1.033 153 H CA 0.617 56.800 56.048 0.225 0.000 1.307 153 H CB -0.562 29.308 29.762 0.180 0.000 1.401 153 H HN 0.369 nan 8.280 nan 0.000 0.555 154 L N 0.682 121.784 121.223 -0.203 0.000 2.131 154 L HA -0.090 4.249 4.340 -0.000 0.000 0.206 154 L C 1.997 178.916 176.870 0.082 0.000 1.087 154 L CA 1.079 55.824 54.840 -0.158 0.000 0.767 154 L CB -0.292 41.714 42.059 -0.089 0.000 0.917 154 L HN 0.145 nan 8.230 nan 0.000 0.441 155 D N -0.410 120.098 120.400 0.181 0.000 2.144 155 D HA -0.237 4.403 4.640 -0.000 0.000 0.199 155 D C 1.774 178.192 176.300 0.197 0.000 0.984 155 D CA 1.098 55.212 54.000 0.190 0.000 0.834 155 D CB -0.209 40.724 40.800 0.223 0.000 0.955 155 D HN 0.429 nan 8.370 nan 0.000 0.465 156 W N 1.723 123.081 121.300 0.097 0.000 2.358 156 W HA -0.207 4.453 4.660 -0.000 0.000 0.303 156 W C 2.022 178.570 176.519 0.049 0.000 1.208 156 W CA 1.145 58.557 57.345 0.112 0.000 1.274 156 W CB -0.251 29.318 29.460 0.182 0.000 1.138 156 W HN -0.246 nan 8.180 nan 0.000 0.515 157 V N 0.077 120.077 119.914 0.143 0.000 2.343 157 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 157 V C 2.472 178.386 176.094 -0.300 0.000 1.051 157 V CA 2.139 64.345 62.300 -0.158 0.000 1.036 157 V CB -1.330 30.486 31.823 -0.010 0.000 0.654 157 V HN 0.302 nan 8.190 nan 0.000 0.451 158 S N 0.267 115.891 115.700 -0.126 0.000 2.348 158 S HA -0.193 4.277 4.470 -0.000 0.000 0.221 158 S C 1.958 176.529 174.600 -0.049 0.000 1.033 158 S CA 1.773 59.932 58.200 -0.068 0.000 1.010 158 S CB -0.409 62.848 63.200 0.095 0.000 0.891 158 S HN 0.669 nan 8.310 nan 0.000 0.442 159 N N 1.001 119.669 118.700 -0.054 0.000 2.069 159 N HA -0.075 4.665 4.740 -0.000 0.000 0.191 159 N C 1.838 177.260 175.510 -0.145 0.000 1.031 159 N CA 1.853 54.877 53.050 -0.043 0.000 0.852 159 N CB -1.352 37.113 38.487 -0.036 0.000 1.018 159 N HN 0.411 nan 8.380 nan 0.000 0.423 160 T N 0.376 114.691 114.554 -0.399 0.000 2.684 160 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 160 T C 1.953 176.528 174.700 -0.208 0.000 1.036 160 T CA 1.536 63.393 62.100 -0.404 0.000 1.148 160 T CB -0.807 67.478 68.868 -0.972 0.000 0.863 160 T HN 0.420 nan 8.240 nan 0.000 0.436 161 G N 0.285 108.818 108.800 -0.445 0.000 2.480 161 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 161 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 161 G C 1.170 176.039 174.900 -0.051 0.000 1.200 161 G CA 0.569 45.378 45.100 -0.485 0.000 0.782 161 G HN 0.479 nan 8.290 nan 0.000 0.554 162 Y N 1.462 121.774 120.300 0.021 0.000 2.569 162 Y HA -0.008 4.542 4.550 -0.000 0.000 0.293 162 Y C 3.128 179.052 175.900 0.041 0.000 1.144 162 Y CA 1.073 59.210 58.100 0.063 0.000 1.321 162 Y CB -0.652 37.815 38.460 0.012 0.000 0.982 162 Y HN 0.113 nan 8.280 nan 0.000 0.558 163 T N -1.146 113.464 114.554 0.092 0.000 2.929 163 T HA -0.188 4.162 4.350 -0.000 0.000 0.271 163 T C 0.281 174.744 174.700 -0.395 0.000 1.085 163 T CA 1.341 63.324 62.100 -0.195 0.000 1.125 163 T CB -0.376 68.265 68.868 -0.378 0.000 0.874 163 T HN 0.370 nan 8.240 nan 0.000 0.494 164 Y N 0.288 120.743 120.300 0.258 0.000 2.734 164 Y HA 0.482 5.032 4.550 -0.000 0.000 0.278 164 Y C 1.476 177.592 175.900 0.359 0.000 1.108 164 Y CA -0.437 57.851 58.100 0.314 0.000 1.211 164 Y CB 0.053 38.797 38.460 0.473 0.000 1.182 164 Y HN 0.259 nan 8.280 nan 0.000 0.547 165 G N 1.389 110.415 108.800 0.377 0.000 2.514 165 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.265 165 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.265 165 G C -0.439 174.717 174.900 0.425 0.000 1.150 165 G CA -0.116 45.209 45.100 0.375 0.000 0.959 165 G HN 0.386 nan 8.290 nan 0.000 0.556 166 N N 0.875 119.823 118.700 0.413 0.000 2.439 166 N HA 0.515 5.255 4.740 -0.000 0.000 0.249 166 N C 0.739 176.418 175.510 0.282 0.000 1.003 166 N CA -0.471 52.756 53.050 0.296 0.000 0.942 166 N CB 0.370 39.076 38.487 0.364 0.000 1.115 166 N HN 0.387 nan 8.380 nan 0.000 0.505 167 F N 2.775 122.647 119.950 -0.131 0.000 2.373 167 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 167 F C 1.629 177.226 175.800 -0.338 0.000 1.080 167 F CA 1.264 59.110 58.000 -0.257 0.000 1.417 167 F CB -0.149 38.557 39.000 -0.490 0.000 1.070 167 F HN 0.752 nan 8.300 nan 0.000 0.546 168 H N -2.899 116.103 119.070 -0.114 0.000 2.460 168 H HA -0.232 4.324 4.556 -0.000 0.000 0.297 168 H C 1.347 176.467 175.328 -0.347 0.000 1.103 168 H CA 1.364 57.289 56.048 -0.205 0.000 1.292 168 H CB -0.191 29.400 29.762 -0.285 0.000 1.376 168 H HN 0.270 nan 8.280 nan 0.000 0.531 169 Y N 0.362 120.690 120.300 0.046 0.000 2.529 169 Y HA -0.047 4.503 4.550 -0.000 0.000 0.290 169 Y C 1.128 176.994 175.900 -0.056 0.000 1.177 169 Y CA -0.159 58.031 58.100 0.149 0.000 1.305 169 Y CB -0.064 38.606 38.460 0.351 0.000 1.047 169 Y HN 0.157 nan 8.280 nan 0.000 0.522 170 N N 2.852 121.142 118.700 -0.683 0.000 2.416 170 N HA -0.020 4.720 4.740 -0.000 0.000 0.265 170 N C -1.715 173.267 175.510 -0.879 0.000 1.195 170 N CA -1.423 50.631 53.050 -1.660 0.000 0.943 170 N CB 1.059 38.154 38.487 -2.319 0.000 1.115 170 N HN 0.069 nan 8.380 nan 0.000 0.481 171 P HA -0.152 nan 4.420 nan 0.000 0.218 171 P C 0.752 177.786 177.300 -0.444 0.000 1.148 171 P CA 1.181 63.945 63.100 -0.561 0.000 0.822 171 P CB 0.197 31.194 31.700 -1.171 0.000 0.784 172 A N -0.764 121.736 122.820 -0.533 0.000 2.014 172 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 172 A C 2.381 179.874 177.584 -0.152 0.000 1.163 172 A CA 1.001 52.890 52.037 -0.246 0.000 0.652 172 A CB -1.730 17.152 19.000 -0.195 0.000 0.808 172 A HN 0.228 nan 8.150 nan 0.000 0.449 173 H N -0.339 118.500 119.070 -0.384 0.000 2.395 173 H HA -0.006 4.550 4.556 -0.000 0.000 0.299 173 H C 1.928 177.136 175.328 -0.199 0.000 1.070 173 H CA 1.732 57.629 56.048 -0.252 0.000 1.356 173 H CB -0.061 29.466 29.762 -0.390 0.000 1.401 173 H HN 0.471 nan 8.280 nan 0.000 0.524 174 M N 0.053 119.558 119.600 -0.158 0.000 2.086 174 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 174 M C 2.530 178.682 176.300 -0.245 0.000 1.067 174 M CA 1.443 56.627 55.300 -0.194 0.000 1.116 174 M CB -0.222 32.295 32.600 -0.139 0.000 1.348 174 M HN 0.206 nan 8.290 nan 0.000 0.407 175 I N 0.303 120.715 120.570 -0.264 0.000 2.179 175 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 175 I C 2.795 178.803 176.117 -0.181 0.000 1.088 175 I CA 1.235 62.313 61.300 -0.369 0.000 1.357 175 I CB -0.657 36.931 38.000 -0.687 0.000 1.051 175 I HN 0.263 nan 8.210 nan 0.000 0.409 176 A N 1.136 123.938 122.820 -0.030 0.000 1.883 176 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 176 A C 2.322 179.966 177.584 0.100 0.000 1.186 176 A CA 1.570 53.706 52.037 0.165 0.000 0.624 176 A CB -0.865 18.242 19.000 0.177 0.000 0.822 176 A HN 0.375 nan 8.150 nan 0.000 0.444 177 I N -0.041 120.439 120.570 -0.150 0.000 2.208 177 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 177 I C 2.619 178.469 176.117 -0.445 0.000 1.097 177 I CA 1.554 62.624 61.300 -0.383 0.000 1.363 177 I CB -0.263 37.370 38.000 -0.612 0.000 1.051 177 I HN 0.250 nan 8.210 nan 0.000 0.413 178 S N 0.449 115.948 115.700 -0.335 0.000 2.399 178 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 178 S C 1.788 176.241 174.600 -0.246 0.000 1.022 178 S CA 1.360 59.385 58.200 -0.292 0.000 0.983 178 S CB -0.341 62.628 63.200 -0.385 0.000 0.803 178 S HN 0.272 nan 8.310 nan 0.000 0.480 179 F N 0.443 120.319 119.950 -0.123 0.000 2.206 179 F HA 0.132 4.659 4.527 -0.000 0.000 0.298 179 F C 1.809 177.548 175.800 -0.102 0.000 1.090 179 F CA 0.329 58.259 58.000 -0.117 0.000 1.323 179 F CB -0.601 38.304 39.000 -0.159 0.000 1.028 179 F HN 0.122 nan 8.300 nan 0.000 0.492 180 F N -0.876 119.127 119.950 0.089 0.000 2.102 180 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 180 F C 2.264 178.173 175.800 0.182 0.000 1.105 180 F CA 1.269 59.308 58.000 0.065 0.000 1.239 180 F CB -0.945 38.014 39.000 -0.068 0.000 0.991 180 F HN -0.131 nan 8.300 nan 0.000 0.474 181 F N 0.180 120.244 119.950 0.191 0.000 2.113 181 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 181 F C 2.644 178.480 175.800 0.060 0.000 1.103 181 F CA 1.532 59.585 58.000 0.088 0.000 1.248 181 F CB -1.859 37.153 39.000 0.019 0.000 0.999 181 F HN -0.133 nan 8.300 nan 0.000 0.475 182 T N -0.221 114.473 114.554 0.232 0.000 2.833 182 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 182 T C 1.769 176.547 174.700 0.131 0.000 1.054 182 T CA 1.568 63.743 62.100 0.125 0.000 1.135 182 T CB -0.489 68.397 68.868 0.030 0.000 0.869 182 T HN 0.207 nan 8.240 nan 0.000 0.466 183 N N 1.371 120.165 118.700 0.157 0.000 2.106 183 N HA -0.026 4.714 4.740 -0.000 0.000 0.188 183 N C 1.973 177.561 175.510 0.130 0.000 1.029 183 N CA 1.419 54.544 53.050 0.125 0.000 0.848 183 N CB -0.437 38.114 38.487 0.107 0.000 1.007 183 N HN 0.312 nan 8.380 nan 0.000 0.423 184 A N 0.245 123.168 122.820 0.172 0.000 1.972 184 A HA -0.078 4.241 4.320 -0.000 0.000 0.219 184 A C 2.097 179.744 177.584 0.105 0.000 1.169 184 A CA 1.297 53.420 52.037 0.142 0.000 0.635 184 A CB -0.857 18.240 19.000 0.162 0.000 0.810 184 A HN 0.440 nan 8.150 nan 0.000 0.446 185 L N -0.262 121.025 121.223 0.106 0.000 2.056 185 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 185 L C 2.539 179.468 176.870 0.099 0.000 1.078 185 L CA 2.293 57.187 54.840 0.089 0.000 0.749 185 L CB -1.022 41.088 42.059 0.084 0.000 0.901 185 L HN 0.299 nan 8.230 nan 0.000 0.433 186 A N -0.678 122.196 122.820 0.090 0.000 1.930 186 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 186 A C 2.231 179.859 177.584 0.074 0.000 1.175 186 A CA 1.690 53.766 52.037 0.065 0.000 0.627 186 A CB -0.925 18.094 19.000 0.031 0.000 0.815 186 A HN 0.494 nan 8.150 nan 0.000 0.443 187 L N -0.337 120.936 121.223 0.082 0.000 2.093 187 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 187 L C 2.627 179.552 176.870 0.093 0.000 1.085 187 L CA 2.002 56.899 54.840 0.095 0.000 0.755 187 L CB -0.694 41.417 42.059 0.087 0.000 0.904 187 L HN 0.326 nan 8.230 nan 0.000 0.435 188 A N -0.784 122.086 122.820 0.083 0.000 1.877 188 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 188 A C 2.115 179.750 177.584 0.084 0.000 1.186 188 A CA 1.762 53.841 52.037 0.070 0.000 0.620 188 A CB -0.846 18.193 19.000 0.066 0.000 0.822 188 A HN 0.387 nan 8.150 nan 0.000 0.443 189 L N -0.716 120.584 121.223 0.127 0.000 2.046 189 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 189 L C 2.357 179.320 176.870 0.155 0.000 1.077 189 L CA 2.381 57.337 54.840 0.193 0.000 0.747 189 L CB -1.427 40.798 42.059 0.277 0.000 0.896 189 L HN 0.704 nan 8.230 nan 0.000 0.432 190 H N -0.857 118.208 119.070 -0.007 0.000 2.363 190 H HA -0.030 4.526 4.556 -0.000 0.000 0.301 190 H C 2.071 177.381 175.328 -0.030 0.000 1.074 190 H CA 1.577 57.585 56.048 -0.066 0.000 1.354 190 H CB -0.308 29.373 29.762 -0.136 0.000 1.397 190 H HN 0.239 nan 8.280 nan 0.000 0.516 191 G N 0.137 108.850 108.800 -0.145 0.000 2.421 191 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 191 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 191 G C 1.948 176.766 174.900 -0.137 0.000 1.171 191 G CA 1.145 46.134 45.100 -0.185 0.000 0.775 191 G HN 0.623 nan 8.290 nan 0.000 0.543 192 A N 0.510 123.294 122.820 -0.061 0.000 1.865 192 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 192 A C 2.392 179.923 177.584 -0.088 0.000 1.191 192 A CA 1.811 53.817 52.037 -0.052 0.000 0.623 192 A CB -0.643 18.358 19.000 0.002 0.000 0.826 192 A HN 0.418 nan 8.150 nan 0.000 0.444 193 L N -0.060 121.133 121.223 -0.050 0.000 1.990 193 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 193 L C 2.502 179.318 176.870 -0.089 0.000 1.072 193 L CA 2.180 56.989 54.840 -0.051 0.000 0.755 193 L CB -0.592 41.519 42.059 0.087 0.000 0.889 193 L HN 0.190 nan 8.230 nan 0.000 0.432 194 V N -0.819 119.017 119.914 -0.131 0.000 2.255 194 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 194 V C 2.507 178.541 176.094 -0.101 0.000 1.051 194 V CA 1.606 63.834 62.300 -0.120 0.000 1.018 194 V CB -0.687 31.012 31.823 -0.206 0.000 0.641 194 V HN 0.351 nan 8.190 nan 0.000 0.445 195 L N 1.059 122.214 121.223 -0.114 0.000 2.079 195 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 195 L C 2.740 179.553 176.870 -0.094 0.000 1.081 195 L CA 2.479 57.264 54.840 -0.091 0.000 0.752 195 L CB -1.358 40.650 42.059 -0.084 0.000 0.896 195 L HN 0.618 nan 8.230 nan 0.000 0.433 196 S N -1.393 114.234 115.700 -0.120 0.000 2.453 196 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 196 S C 1.961 176.480 174.600 -0.135 0.000 1.005 196 S CA 0.715 58.826 58.200 -0.148 0.000 0.949 196 S CB -0.233 62.825 63.200 -0.237 0.000 0.774 196 S HN 0.314 nan 8.310 nan 0.000 0.510 197 A N 1.283 124.040 122.820 -0.105 0.000 1.943 197 A HA 0.688 5.008 4.320 -0.000 0.000 0.213 197 A C 2.357 179.896 177.584 -0.074 0.000 1.181 197 A CA 0.827 52.816 52.037 -0.081 0.000 0.653 197 A CB -1.023 17.960 19.000 -0.028 0.000 0.833 197 A HN 0.780 nan 8.150 nan 0.000 0.451 198 A N -0.331 122.451 122.820 -0.063 0.000 2.072 198 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 198 A C 0.708 178.258 177.584 -0.056 0.000 1.156 198 A CA 0.528 52.534 52.037 -0.052 0.000 0.701 198 A CB -0.089 18.885 19.000 -0.043 0.000 0.816 198 A HN 0.449 nan 8.150 nan 0.000 0.458 199 N N 1.009 119.670 118.700 -0.065 0.000 2.844 199 N HA 0.232 4.972 4.740 -0.000 0.000 0.268 199 N C -2.978 172.488 175.510 -0.073 0.000 1.574 199 N CA -0.851 52.163 53.050 -0.061 0.000 0.838 199 N CB 1.370 39.825 38.487 -0.054 0.000 1.177 199 N HN 0.345 nan 8.380 nan 0.000 0.495 200 P HA 0.090 nan 4.420 nan 0.000 0.288 200 P C 0.109 177.366 177.300 -0.073 0.000 1.291 200 P CA -0.163 62.881 63.100 -0.095 0.000 0.766 200 P CB 1.313 32.945 31.700 -0.114 0.000 1.242 201 E N -0.218 119.941 120.200 -0.069 0.000 2.422 201 E HA 0.024 4.374 4.350 -0.000 0.000 0.260 201 E C 0.276 176.851 176.600 -0.043 0.000 1.108 201 E CA 0.043 56.414 56.400 -0.049 0.000 0.943 201 E CB 0.274 29.950 29.700 -0.040 0.000 0.961 201 E HN 0.267 nan 8.360 nan 0.000 0.443 202 K N 0.018 120.399 120.400 -0.033 0.000 2.414 202 K HA 0.093 4.413 4.320 -0.000 0.000 0.272 202 K C 0.789 177.374 176.600 -0.025 0.000 0.993 202 K CA 0.743 57.013 56.287 -0.027 0.000 0.964 202 K CB 0.342 32.829 32.500 -0.021 0.000 0.925 202 K HN 0.822 nan 8.250 nan 0.000 0.487 203 G N 1.528 110.315 108.800 -0.023 0.000 2.160 203 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.251 203 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.251 203 G C -0.285 174.601 174.900 -0.024 0.000 1.008 203 G CA 0.173 45.261 45.100 -0.020 0.000 0.724 203 G HN 0.420 nan 8.290 nan 0.000 0.514 204 K N 0.140 120.520 120.400 -0.033 0.000 2.385 204 K HA 0.438 4.758 4.320 -0.000 0.000 0.248 204 K C 0.086 176.658 176.600 -0.047 0.000 0.955 204 K CA -0.769 55.492 56.287 -0.043 0.000 0.816 204 K CB 1.866 34.330 32.500 -0.060 0.000 1.250 204 K HN 0.391 nan 8.250 nan 0.000 0.434 205 E N 1.468 121.640 120.200 -0.047 0.000 2.366 205 E HA 0.142 4.492 4.350 -0.000 0.000 0.266 205 E C 0.160 176.719 176.600 -0.067 0.000 1.051 205 E CA -0.350 56.024 56.400 -0.043 0.000 0.884 205 E CB 0.850 30.535 29.700 -0.026 0.000 1.006 205 E HN 0.363 nan 8.360 nan 0.000 0.417 206 M N 2.557 122.125 119.600 -0.053 0.000 2.255 206 M HA -0.069 4.411 4.480 -0.000 0.000 0.356 206 M C -0.088 176.162 176.300 -0.083 0.000 1.338 206 M CA 0.327 55.590 55.300 -0.061 0.000 0.962 206 M CB 0.355 32.934 32.600 -0.035 0.000 1.877 206 M HN 0.315 nan 8.290 nan 0.000 0.463 207 R N 2.488 122.908 120.500 -0.132 0.000 2.726 207 R HA 0.387 4.727 4.340 -0.000 0.000 0.272 207 R C 0.086 176.407 176.300 0.036 0.000 1.097 207 R CA 0.077 56.057 56.100 -0.200 0.000 1.198 207 R CB 0.520 30.658 30.300 -0.270 0.000 1.114 207 R HN 0.818 nan 8.270 nan 0.000 0.550 208 T N -2.585 112.149 114.554 0.300 0.000 2.938 208 T HA 0.449 4.799 4.350 -0.000 0.000 0.285 208 T C -1.943 172.868 174.700 0.184 0.000 1.028 208 T CA -1.938 60.295 62.100 0.221 0.000 1.005 208 T CB 1.751 70.738 68.868 0.197 0.000 1.157 208 T HN 0.233 nan 8.240 nan 0.000 0.550 209 P HA -0.019 nan 4.420 nan 0.000 0.218 209 P C 0.646 177.982 177.300 0.060 0.000 1.148 209 P CA 0.958 64.101 63.100 0.072 0.000 0.822 209 P CB -0.074 31.652 31.700 0.044 0.000 0.784 210 D N -2.052 118.358 120.400 0.016 0.000 2.144 210 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 210 D C 1.881 178.140 176.300 -0.069 0.000 0.984 210 D CA 1.077 55.040 54.000 -0.062 0.000 0.834 210 D CB -0.711 39.998 40.800 -0.152 0.000 0.955 210 D HN 0.354 nan 8.370 nan 0.000 0.465 211 H N 0.640 119.742 119.070 0.054 0.000 2.357 211 H HA -0.021 4.535 4.556 -0.000 0.000 0.301 211 H C 1.925 177.330 175.328 0.128 0.000 1.082 211 H CA 1.047 57.141 56.048 0.076 0.000 1.342 211 H CB 0.076 29.866 29.762 0.047 0.000 1.389 211 H HN 0.367 nan 8.280 nan 0.000 0.511 212 E N 0.591 120.925 120.200 0.225 0.000 2.058 212 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 212 E C 1.869 178.620 176.600 0.252 0.000 0.997 212 E CA 1.128 57.660 56.400 0.220 0.000 0.801 212 E CB 0.078 29.860 29.700 0.138 0.000 0.746 212 E HN 0.399 nan 8.360 nan 0.000 0.450 213 D N 0.065 120.549 120.400 0.140 0.000 2.092 213 D HA -0.122 4.517 4.640 -0.000 0.000 0.193 213 D C 2.061 178.428 176.300 0.112 0.000 0.994 213 D CA 1.479 55.532 54.000 0.090 0.000 0.828 213 D CB -0.521 40.291 40.800 0.021 0.000 0.963 213 D HN 0.098 nan 8.370 nan 0.000 0.450 214 T N 0.672 115.285 114.554 0.100 0.000 2.759 214 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 214 T C 1.705 176.474 174.700 0.116 0.000 1.042 214 T CA 0.756 62.904 62.100 0.079 0.000 1.140 214 T CB -0.446 68.455 68.868 0.055 0.000 0.864 214 T HN 0.117 nan 8.240 nan 0.000 0.455 215 F N 1.040 121.039 119.950 0.081 0.000 2.051 215 F HA -0.035 4.492 4.527 -0.000 0.000 0.296 215 F C 1.825 177.648 175.800 0.038 0.000 1.122 215 F CA 1.050 59.090 58.000 0.067 0.000 1.201 215 F CB -0.599 38.464 39.000 0.104 0.000 0.978 215 F HN 0.090 nan 8.300 nan 0.000 0.472 216 F N 0.423 120.339 119.950 -0.056 0.000 2.365 216 F HA -0.074 4.453 4.527 -0.000 0.000 0.300 216 F C 2.482 178.178 175.800 -0.173 0.000 1.090 216 F CA 1.161 59.059 58.000 -0.171 0.000 1.408 216 F CB -0.366 38.622 39.000 -0.019 0.000 1.060 216 F HN -0.139 nan 8.300 nan 0.000 0.534 217 R N 0.416 120.920 120.500 0.007 0.000 2.062 217 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 217 R C 1.963 178.209 176.300 -0.091 0.000 1.128 217 R CA 1.665 57.758 56.100 -0.011 0.000 0.960 217 R CB -0.559 29.747 30.300 0.009 0.000 0.855 217 R HN 0.070 nan 8.270 nan 0.000 0.432 218 D N 0.034 120.347 120.400 -0.145 0.000 2.123 218 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 218 D C 1.756 177.903 176.300 -0.255 0.000 0.992 218 D CA 0.977 54.876 54.000 -0.168 0.000 0.833 218 D CB -0.200 40.506 40.800 -0.156 0.000 0.954 218 D HN 0.086 nan 8.370 nan 0.000 0.455 219 L N -0.121 120.826 121.223 -0.461 0.000 2.005 219 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 219 L C 1.856 178.522 176.870 -0.340 0.000 1.072 219 L CA 1.464 55.993 54.840 -0.518 0.000 0.744 219 L CB -0.067 41.428 42.059 -0.940 0.000 0.895 219 L HN -0.044 nan 8.230 nan 0.000 0.433 220 V N -0.981 118.759 119.914 -0.289 0.000 3.432 220 V HA 0.423 4.543 4.120 -0.000 0.000 0.298 220 V C 1.185 177.283 176.094 0.006 0.000 1.464 220 V CA 0.583 62.813 62.300 -0.116 0.000 1.046 220 V CB 0.186 31.969 31.823 -0.067 0.000 0.887 220 V HN 0.721 nan 8.190 nan 0.000 0.441 221 G N 0.533 109.335 108.800 0.004 0.000 2.143 221 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.249 221 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.249 221 G C -0.209 174.806 174.900 0.191 0.000 0.981 221 G CA 0.657 45.797 45.100 0.066 0.000 0.665 221 G HN 1.111 nan 8.290 nan 0.000 0.528 222 Y N -0.195 120.142 120.300 0.061 0.000 2.474 222 Y HA 0.590 5.140 4.550 -0.000 0.000 0.326 222 Y C -0.983 175.012 175.900 0.159 0.000 1.160 222 Y CA -0.720 57.432 58.100 0.087 0.000 1.056 222 Y CB 1.528 40.030 38.460 0.070 0.000 1.330 222 Y HN 0.527 nan 8.280 nan 0.000 0.447 223 S N 6.685 121.941 115.700 -0.740 0.000 2.552 223 S HA 0.401 4.871 4.470 -0.000 0.000 0.314 223 S C 0.499 174.477 174.600 -1.037 0.000 1.099 223 S CA -0.653 57.190 58.200 -0.595 0.000 1.070 223 S CB 0.757 63.822 63.200 -0.225 0.000 0.998 223 S HN 0.867 nan 8.310 nan 0.000 0.474 224 I N 4.544 124.644 120.570 -0.784 0.000 2.676 224 I HA 0.228 4.398 4.170 -0.000 0.000 0.259 224 I C 0.918 176.894 176.117 -0.234 0.000 1.194 224 I CA 1.410 62.446 61.300 -0.439 0.000 1.473 224 I CB -0.316 37.597 38.000 -0.145 0.000 1.096 224 I HN 0.968 nan 8.210 nan 0.000 0.443 225 G N -0.360 108.301 108.800 -0.232 0.000 2.619 225 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.686 225 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.686 225 G C 0.446 175.292 174.900 -0.090 0.000 1.256 225 G CA -0.100 44.927 45.100 -0.122 0.000 0.826 225 G HN 0.284 nan 8.290 nan 0.000 0.619 226 T N -1.052 113.489 114.554 -0.023 0.000 2.746 226 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 226 T C 2.464 177.232 174.700 0.114 0.000 1.039 226 T CA 2.331 64.462 62.100 0.052 0.000 1.142 226 T CB -0.162 68.757 68.868 0.086 0.000 0.866 226 T HN 1.368 nan 8.240 nan 0.000 0.444 227 L N 2.301 123.557 121.223 0.056 0.000 2.027 227 L HA 0.310 4.650 4.340 -0.000 0.000 0.206 227 L C 2.788 179.677 176.870 0.032 0.000 1.074 227 L CA 2.110 56.984 54.840 0.058 0.000 0.745 227 L CB -1.402 40.666 42.059 0.014 0.000 0.898 227 L HN 0.383 nan 8.230 nan 0.000 0.433 228 G N -0.262 108.527 108.800 -0.017 0.000 2.469 228 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.220 228 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.220 228 G C 1.629 176.464 174.900 -0.108 0.000 1.136 228 G CA 1.116 46.191 45.100 -0.041 0.000 0.759 228 G HN 0.443 nan 8.290 nan 0.000 0.562 229 I N 0.387 120.825 120.570 -0.220 0.000 2.315 229 I HA -0.064 4.105 4.170 -0.000 0.000 0.248 229 I C 2.419 178.243 176.117 -0.488 0.000 1.117 229 I CA 1.282 62.335 61.300 -0.412 0.000 1.404 229 I CB -0.340 37.280 38.000 -0.634 0.000 1.071 229 I HN 0.289 nan 8.210 nan 0.000 0.419 230 H N -0.727 118.192 119.070 -0.252 0.000 2.428 230 H HA 0.025 4.581 4.556 -0.000 0.000 0.296 230 H C 2.350 177.610 175.328 -0.114 0.000 1.062 230 H CA 1.253 57.185 56.048 -0.193 0.000 1.350 230 H CB -0.099 29.572 29.762 -0.152 0.000 1.403 230 H HN 0.170 nan 8.280 nan 0.000 0.533 231 R N 0.051 120.554 120.500 0.006 0.000 2.066 231 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 231 R C 2.025 178.314 176.300 -0.018 0.000 1.131 231 R CA 0.944 57.049 56.100 0.007 0.000 0.955 231 R CB -0.352 29.955 30.300 0.011 0.000 0.851 231 R HN 0.202 nan 8.270 nan 0.000 0.432 232 L N -0.049 121.145 121.223 -0.048 0.000 2.046 232 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 232 L C 2.055 178.898 176.870 -0.046 0.000 1.077 232 L CA 2.298 57.115 54.840 -0.039 0.000 0.747 232 L CB -1.031 40.997 42.059 -0.052 0.000 0.896 232 L HN 0.256 nan 8.230 nan 0.000 0.432 233 G N -0.484 108.264 108.800 -0.087 0.000 2.440 233 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 233 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 233 G C 1.573 176.444 174.900 -0.048 0.000 1.154 233 G CA 1.008 46.068 45.100 -0.066 0.000 0.767 233 G HN 0.401 nan 8.290 nan 0.000 0.552 234 L N 0.208 121.407 121.223 -0.040 0.000 2.027 234 L HA 0.106 4.446 4.340 -0.000 0.000 0.206 234 L C 2.486 179.283 176.870 -0.121 0.000 1.074 234 L CA 1.217 56.026 54.840 -0.052 0.000 0.745 234 L CB -0.500 41.564 42.059 0.008 0.000 0.898 234 L HN 0.125 nan 8.230 nan 0.000 0.433 235 L N -0.775 120.393 121.223 -0.093 0.000 2.046 235 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 235 L C 2.482 179.242 176.870 -0.184 0.000 1.077 235 L CA 1.866 56.627 54.840 -0.133 0.000 0.747 235 L CB -0.767 41.259 42.059 -0.055 0.000 0.896 235 L HN 0.361 nan 8.230 nan 0.000 0.432 236 L N -0.455 120.720 121.223 -0.079 0.000 2.017 236 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 236 L C 2.744 179.520 176.870 -0.157 0.000 1.073 236 L CA 1.625 56.463 54.840 -0.004 0.000 0.745 236 L CB -0.707 41.413 42.059 0.102 0.000 0.894 236 L HN 0.363 nan 8.230 nan 0.000 0.432 237 S N -0.423 115.174 115.700 -0.172 0.000 2.383 237 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 237 S C 1.914 176.316 174.600 -0.330 0.000 1.026 237 S CA 0.646 58.703 58.200 -0.238 0.000 0.981 237 S CB -0.472 62.653 63.200 -0.125 0.000 0.818 237 S HN 0.145 nan 8.310 nan 0.000 0.472 238 L N 2.103 123.089 121.223 -0.396 0.000 2.072 238 L HA 0.129 4.469 4.340 -0.000 0.000 0.205 238 L C 2.791 179.404 176.870 -0.427 0.000 1.079 238 L CA 1.397 55.873 54.840 -0.607 0.000 0.752 238 L CB -1.320 40.154 42.059 -0.975 0.000 0.906 238 L HN 0.292 nan 8.230 nan 0.000 0.436 239 S N -0.541 114.871 115.700 -0.480 0.000 2.382 239 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 239 S C 2.143 176.542 174.600 -0.335 0.000 1.027 239 S CA 1.016 58.889 58.200 -0.545 0.000 0.991 239 S CB -0.359 62.062 63.200 -1.298 0.000 0.823 239 S HN 0.512 nan 8.310 nan 0.000 0.469 240 A N 1.102 123.671 122.820 -0.417 0.000 1.877 240 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 240 A C 2.312 179.774 177.584 -0.203 0.000 1.186 240 A CA 1.586 53.397 52.037 -0.377 0.000 0.620 240 A CB -0.891 17.427 19.000 -1.138 0.000 0.822 240 A HN 0.353 nan 8.150 nan 0.000 0.443 241 V N -1.184 118.626 119.914 -0.174 0.000 2.515 241 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 241 V C 2.221 178.394 176.094 0.132 0.000 1.058 241 V CA 1.842 64.182 62.300 0.067 0.000 1.064 241 V CB -0.913 30.975 31.823 0.108 0.000 0.675 241 V HN 0.629 nan 8.190 nan 0.000 0.461 242 F N 0.722 120.661 119.950 -0.019 0.000 2.084 242 F HA -0.156 4.371 4.527 -0.000 0.000 0.296 242 F C 1.973 177.654 175.800 -0.198 0.000 1.111 242 F CA 1.681 59.619 58.000 -0.103 0.000 1.224 242 F CB -0.463 38.400 39.000 -0.229 0.000 0.991 242 F HN 0.162 nan 8.300 nan 0.000 0.471 243 F N 0.369 120.279 119.950 -0.066 0.000 2.451 243 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 243 F C 2.551 178.287 175.800 -0.107 0.000 1.101 243 F CA 1.238 59.157 58.000 -0.135 0.000 1.436 243 F CB -1.015 38.015 39.000 0.050 0.000 1.074 243 F HN -0.052 nan 8.300 nan 0.000 0.553 244 S N -0.049 115.718 115.700 0.112 0.000 2.345 244 S HA -0.114 4.356 4.470 -0.000 0.000 0.219 244 S C 2.449 177.090 174.600 0.068 0.000 1.031 244 S CA 0.977 59.267 58.200 0.150 0.000 0.984 244 S CB -0.725 62.618 63.200 0.240 0.000 0.874 244 S HN 0.348 nan 8.310 nan 0.000 0.451 245 A N 1.377 124.191 122.820 -0.010 0.000 1.940 245 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 245 A C 2.130 179.644 177.584 -0.118 0.000 1.176 245 A CA 1.419 53.438 52.037 -0.030 0.000 0.631 245 A CB -0.741 18.224 19.000 -0.059 0.000 0.814 245 A HN 0.400 nan 8.150 nan 0.000 0.446 246 L N 0.507 121.546 121.223 -0.307 0.000 2.017 246 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 246 L C 2.697 179.484 176.870 -0.138 0.000 1.073 246 L CA 2.444 57.091 54.840 -0.322 0.000 0.745 246 L CB -0.781 40.949 42.059 -0.549 0.000 0.894 246 L HN 0.674 nan 8.230 nan 0.000 0.432 247 C N -1.509 117.741 119.300 -0.082 0.000 2.437 247 C HA -0.018 4.442 4.460 -0.000 0.000 0.283 247 C C 2.279 177.279 174.990 0.017 0.000 1.424 247 C CA 0.147 59.103 59.018 -0.104 0.000 1.782 247 C CB -0.902 26.783 27.740 -0.092 0.000 1.833 247 C HN 0.572 nan 8.230 nan 0.000 0.532 248 M N -0.043 119.612 119.600 0.091 0.000 2.615 248 M HA 0.255 4.735 4.480 -0.000 0.000 0.262 248 M C 1.878 178.249 176.300 0.119 0.000 1.198 248 M CA 0.643 56.043 55.300 0.167 0.000 1.165 248 M CB -0.937 31.791 32.600 0.212 0.000 1.310 248 M HN 0.402 nan 8.290 nan 0.000 0.494 249 I N 1.593 122.203 120.570 0.066 0.000 2.830 249 I HA -0.133 4.037 4.170 -0.000 0.000 0.263 249 I C 1.875 178.009 176.117 0.028 0.000 1.230 249 I CA 0.955 62.287 61.300 0.052 0.000 1.480 249 I CB -0.261 37.744 38.000 0.009 0.000 1.095 249 I HN 0.286 nan 8.210 nan 0.000 0.455 250 I N -3.737 116.851 120.570 0.031 0.000 3.645 250 I HA 0.167 4.337 4.170 -0.000 0.000 0.300 250 I C 0.351 176.499 176.117 0.053 0.000 1.260 250 I CA 0.025 61.350 61.300 0.042 0.000 1.365 250 I CB -0.709 37.333 38.000 0.070 0.000 1.077 250 I HN -0.132 nan 8.210 nan 0.000 0.439 251 T N 2.911 117.513 114.554 0.080 0.000 2.737 251 T HA 0.453 4.803 4.350 -0.000 0.000 0.296 251 T C 1.025 175.645 174.700 -0.134 0.000 0.922 251 T CA 0.646 62.737 62.100 -0.015 0.000 1.079 251 T CB 0.882 69.775 68.868 0.043 0.000 0.892 251 T HN 0.686 nan 8.240 nan 0.000 0.514 252 G N 2.915 111.564 108.800 -0.253 0.000 2.143 252 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.249 252 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.249 252 G C 0.777 175.584 174.900 -0.155 0.000 0.981 252 G CA 0.868 45.901 45.100 -0.110 0.000 0.665 252 G HN 0.932 nan 8.290 nan 0.000 0.528 253 T N -2.489 111.854 114.554 -0.352 0.000 3.232 253 T HA 0.414 4.764 4.350 -0.000 0.000 0.259 253 T C 2.162 176.766 174.700 -0.159 0.000 0.987 253 T CA 1.080 63.119 62.100 -0.102 0.000 1.096 253 T CB -0.179 68.673 68.868 -0.027 0.000 1.131 253 T HN 1.115 nan 8.240 nan 0.000 0.445 254 I N -3.751 116.634 120.570 -0.307 0.000 4.240 254 I HA 0.547 4.717 4.170 -0.000 0.000 0.331 254 I C -0.081 175.881 176.117 -0.258 0.000 1.381 254 I CA -0.861 60.354 61.300 -0.141 0.000 1.136 254 I CB 0.880 38.898 38.000 0.031 0.000 1.137 254 I HN 0.241 nan 8.210 nan 0.000 0.411 255 W N 1.418 122.183 121.300 -0.893 0.000 2.957 255 W HA 0.407 5.067 4.660 -0.000 0.000 0.336 255 W C -1.719 174.143 176.519 -1.095 0.000 1.087 255 W CA -0.548 56.312 57.345 -0.807 0.000 1.235 255 W CB 2.099 31.085 29.460 -0.790 0.000 1.399 255 W HN -0.011 nan 8.180 nan 0.000 0.480 256 F N 1.167 120.663 119.950 -0.757 0.000 2.880 256 F HA 0.144 4.671 4.527 -0.000 0.000 0.346 256 F C 0.949 176.526 175.800 -0.370 0.000 1.054 256 F CA -0.214 57.596 58.000 -0.318 0.000 1.151 256 F CB 0.165 39.021 39.000 -0.240 0.000 1.066 256 F HN -0.047 nan 8.300 nan 0.000 0.566 257 D N 0.548 120.525 120.400 -0.706 0.000 2.506 257 D HA 0.152 4.792 4.640 -0.000 0.000 0.272 257 D C 0.041 176.378 176.300 0.062 0.000 1.214 257 D CA -0.338 53.463 54.000 -0.331 0.000 1.067 257 D CB 0.413 40.955 40.800 -0.430 0.000 1.117 257 D HN 0.064 nan 8.370 nan 0.000 0.578 258 Q N -0.205 119.702 119.800 0.180 0.000 2.289 258 Q HA -0.017 4.323 4.340 -0.000 0.000 0.273 258 Q C 0.532 176.866 176.000 0.556 0.000 1.029 258 Q CA 0.080 56.090 55.803 0.344 0.000 0.896 258 Q CB 0.810 29.697 28.738 0.249 0.000 1.182 258 Q HN 0.497 nan 8.270 nan 0.000 0.385 259 W N 1.991 123.637 121.300 0.576 0.000 2.364 259 W HA -0.205 4.455 4.660 -0.000 0.000 0.281 259 W C 1.934 178.694 176.519 0.400 0.000 1.219 259 W CA 0.572 58.143 57.345 0.377 0.000 1.220 259 W CB 0.029 29.521 29.460 0.054 0.000 1.127 259 W HN 0.541 nan 8.180 nan 0.000 0.556 260 V N 0.784 121.005 119.914 0.511 0.000 2.594 260 V HA -0.273 3.847 4.120 -0.000 0.000 0.253 260 V C 1.623 177.952 176.094 0.392 0.000 1.069 260 V CA 2.326 64.728 62.300 0.169 0.000 1.082 260 V CB -0.454 31.133 31.823 -0.393 0.000 0.680 260 V HN 0.049 nan 8.190 nan 0.000 0.469 261 D N -1.093 119.571 120.400 0.441 0.000 2.263 261 D HA -0.216 4.423 4.640 -0.000 0.000 0.208 261 D C 1.579 178.194 176.300 0.525 0.000 0.971 261 D CA 1.384 55.640 54.000 0.426 0.000 0.867 261 D CB -0.296 40.735 40.800 0.385 0.000 0.929 261 D HN 0.786 nan 8.370 nan 0.000 0.492 262 W N 0.577 122.101 121.300 0.372 0.000 2.342 262 W HA -0.203 4.457 4.660 -0.000 0.000 0.297 262 W C 1.147 177.705 176.519 0.066 0.000 1.213 262 W CA 1.002 58.386 57.345 0.066 0.000 1.251 262 W CB -0.528 28.683 29.460 -0.415 0.000 1.136 262 W HN -0.027 nan 8.180 nan 0.000 0.526 263 W N 0.843 122.428 121.300 0.475 0.000 3.096 263 W HA -0.052 4.608 4.660 -0.000 0.000 0.241 263 W C 2.052 178.584 176.519 0.023 0.000 1.316 263 W CA 0.244 57.736 57.345 0.246 0.000 1.520 263 W CB -0.621 29.002 29.460 0.271 0.000 1.128 263 W HN -0.062 nan 8.180 nan 0.000 0.707 264 Q N 0.187 120.089 119.800 0.170 0.000 2.245 264 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 264 Q C 2.069 178.092 176.000 0.037 0.000 0.955 264 Q CA 1.034 56.901 55.803 0.107 0.000 0.870 264 Q CB -1.025 27.782 28.738 0.115 0.000 0.945 264 Q HN 0.730 nan 8.270 nan 0.000 0.461 265 W N -1.034 120.220 121.300 -0.076 0.000 2.662 265 W HA -0.154 4.506 4.660 -0.000 0.000 0.249 265 W C 0.947 177.530 176.519 0.105 0.000 1.251 265 W CA 0.096 57.385 57.345 -0.094 0.000 1.277 265 W CB -0.783 28.503 29.460 -0.290 0.000 1.140 265 W HN 0.251 nan 8.180 nan 0.000 0.645 266 W N 0.857 121.779 121.300 -0.629 0.000 3.178 266 W HA 0.003 4.662 4.660 -0.000 0.000 0.241 266 W C 1.740 178.252 176.519 -0.011 0.000 1.122 266 W CA 0.704 57.740 57.345 -0.515 0.000 1.595 266 W CB -0.359 28.640 29.460 -0.768 0.000 0.918 266 W HN -0.260 nan 8.180 nan 0.000 0.700 267 V N 2.061 122.039 119.914 0.107 0.000 2.256 267 V HA -0.166 3.954 4.120 -0.000 0.000 0.240 267 V C 2.031 178.157 176.094 0.054 0.000 1.036 267 V CA 1.538 63.876 62.300 0.064 0.000 1.008 267 V CB -0.883 30.986 31.823 0.076 0.000 0.648 267 V HN -0.153 nan 8.190 nan 0.000 0.453 268 K N 0.664 121.067 120.400 0.004 0.000 2.643 268 K HA 0.062 4.382 4.320 -0.000 0.000 0.193 268 K C 0.253 176.738 176.600 -0.191 0.000 1.027 268 K CA -0.058 56.197 56.287 -0.052 0.000 1.033 268 K CB -0.859 31.622 32.500 -0.032 0.000 0.827 268 K HN 0.193 nan 8.250 nan 0.000 0.500 269 L N 1.937 122.979 121.223 -0.302 0.000 2.584 269 L HA -0.012 4.328 4.340 -0.000 0.000 0.272 269 L C -1.439 174.719 176.870 -1.187 0.000 1.195 269 L CA -1.020 53.307 54.840 -0.855 0.000 0.920 269 L CB 0.222 41.566 42.059 -1.192 0.000 1.173 269 L HN -0.004 nan 8.230 nan 0.000 0.489 270 P HA -0.305 nan 4.420 nan 0.000 0.227 270 P C 0.848 177.903 177.300 -0.408 0.000 1.106 270 P CA 2.880 65.633 63.100 -0.578 0.000 0.998 270 P CB -0.236 31.265 31.700 -0.332 0.000 0.769 271 W N -0.239 120.913 121.300 -0.247 0.000 2.151 271 W HA -0.165 4.495 4.660 -0.000 0.000 0.314 271 W C 2.253 178.731 176.519 -0.069 0.000 1.142 271 W CA 1.071 58.295 57.345 -0.201 0.000 1.127 271 W CB -2.422 26.854 29.460 -0.306 0.000 1.180 271 W HN 0.102 nan 8.180 nan 0.000 0.463 272 W N 0.983 122.263 121.300 -0.035 0.000 2.632 272 W HA 0.231 4.890 4.660 -0.000 0.000 0.248 272 W C 1.813 178.235 176.519 -0.162 0.000 1.259 272 W CA 0.382 57.691 57.345 -0.060 0.000 1.288 272 W CB -1.934 27.511 29.460 -0.025 0.000 1.136 272 W HN 0.163 nan 8.180 nan 0.000 0.640 273 A N 1.468 124.370 122.820 0.137 0.000 2.032 273 A HA -0.287 4.033 4.320 -0.000 0.000 0.221 273 A C 1.643 179.249 177.584 0.036 0.000 1.165 273 A CA 2.188 54.259 52.037 0.057 0.000 0.645 273 A CB -0.819 18.111 19.000 -0.115 0.000 0.807 273 A HN 0.476 nan 8.150 nan 0.000 0.453 274 N N -1.310 117.415 118.700 0.042 0.000 2.250 274 N HA 0.263 5.003 4.740 -0.000 0.000 0.190 274 N C -0.080 175.460 175.510 0.049 0.000 1.116 274 N CA -0.214 52.856 53.050 0.034 0.000 0.881 274 N CB 0.163 38.663 38.487 0.022 0.000 1.006 274 N HN 0.425 nan 8.380 nan 0.000 0.491 275 I N 3.648 124.268 120.570 0.083 0.000 2.821 275 I HA -0.026 4.144 4.170 -0.000 0.000 0.294 275 I C -1.686 174.455 176.117 0.041 0.000 1.210 275 I CA -1.005 60.341 61.300 0.077 0.000 1.430 275 I CB 0.081 38.152 38.000 0.117 0.000 1.356 275 I HN -0.005 nan 8.210 nan 0.000 0.563 276 P HA 0.248 nan 4.420 nan 0.000 0.272 276 P C 0.193 177.498 177.300 0.008 0.000 1.223 276 P CA 0.330 63.440 63.100 0.016 0.000 0.784 276 P CB 1.140 32.849 31.700 0.016 0.000 0.923 277 G N 0.105 108.904 108.800 -0.000 0.000 2.466 277 G HA2 0.378 4.337 3.960 -0.000 0.000 0.316 277 G HA3 0.378 4.337 3.960 -0.000 0.000 0.316 277 G C 0.018 174.905 174.900 -0.021 0.000 1.270 277 G CA 0.106 45.202 45.100 -0.008 0.000 0.982 277 G HN 1.011 nan 8.290 nan 0.000 0.506 278 G N -1.485 107.299 108.800 -0.026 0.000 2.575 278 G HA2 0.029 3.989 3.960 -0.000 0.000 0.267 278 G HA3 0.029 3.989 3.960 -0.000 0.000 0.267 278 G C 0.920 175.801 174.900 -0.032 0.000 1.264 278 G CA 0.847 45.923 45.100 -0.039 0.000 0.935 278 G HN 1.607 nan 8.290 nan 0.000 0.568 279 I N 0.804 121.352 120.570 -0.038 0.000 2.867 279 I HA 0.099 4.269 4.170 -0.000 0.000 0.265 279 I C 1.341 177.445 176.117 -0.021 0.000 1.162 279 I CA 0.843 62.129 61.300 -0.025 0.000 1.471 279 I CB -0.682 37.304 38.000 -0.023 0.000 1.123 279 I HN 0.398 nan 8.210 nan 0.000 0.440 280 N N 1.794 120.475 118.700 -0.033 0.000 2.635 280 N HA 0.391 5.131 4.740 -0.000 0.000 0.307 280 N C 0.323 175.818 175.510 -0.024 0.000 1.433 280 N CA 0.177 53.212 53.050 -0.025 0.000 0.973 280 N CB 1.632 40.103 38.487 -0.027 0.000 1.304 280 N HN 0.281 nan 8.380 nan 0.000 0.507 281 G N 0.000 108.789 108.800 -0.018 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 -0.010 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925