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 1aij_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 0.000 177.532 177.584 -0.086 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 L N 2.022 123.175 121.223 -0.117 0.000 2.334 2 L HA 0.650 4.990 4.340 -0.000 0.000 0.272 2 L C 0.399 177.147 176.870 -0.204 0.000 1.020 2 L CA -0.324 54.413 54.840 -0.170 0.000 0.812 2 L CB 1.305 43.262 42.059 -0.171 0.000 1.264 2 L HN 0.724 nan 8.230 nan 0.000 0.439 3 L N 0.668 121.708 121.223 -0.304 0.000 2.464 3 L HA 0.151 4.491 4.340 -0.000 0.000 0.264 3 L C 1.515 178.115 176.870 -0.450 0.000 1.199 3 L CA -0.118 54.448 54.840 -0.458 0.000 0.818 3 L CB 0.582 42.155 42.059 -0.810 0.000 1.102 3 L HN 0.757 nan 8.230 nan 0.000 0.473 4 S N 1.002 116.470 115.700 -0.386 0.000 2.423 4 S HA -0.212 4.258 4.470 -0.000 0.000 0.238 4 S C 0.985 175.544 174.600 -0.068 0.000 1.028 4 S CA 1.702 59.798 58.200 -0.172 0.000 1.000 4 S CB -0.363 62.812 63.200 -0.042 0.000 0.797 4 S HN 0.660 nan 8.310 nan 0.000 0.487 5 F N 0.250 120.213 119.950 0.021 0.000 2.661 5 F HA 0.565 5.092 4.527 -0.000 0.000 0.306 5 F C 1.423 177.296 175.800 0.121 0.000 1.094 5 F CA -1.026 57.009 58.000 0.058 0.000 1.254 5 F CB -0.350 38.701 39.000 0.084 0.000 1.040 5 F HN 0.056 nan 8.300 nan 0.000 0.562 6 E N 1.467 121.674 120.200 0.011 0.000 2.112 6 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 6 E C 2.341 179.002 176.600 0.101 0.000 0.979 6 E CA 0.456 56.913 56.400 0.096 0.000 0.814 6 E CB -0.039 29.569 29.700 -0.153 0.000 0.762 6 E HN 0.433 nan 8.360 nan 0.000 0.460 7 R N 1.253 121.746 120.500 -0.010 0.000 2.113 7 R HA -0.237 4.103 4.340 -0.000 0.000 0.244 7 R C 2.327 178.599 176.300 -0.047 0.000 1.142 7 R CA 2.507 58.574 56.100 -0.056 0.000 0.953 7 R CB -0.305 29.962 30.300 -0.055 0.000 0.860 7 R HN 0.147 nan 8.270 nan 0.000 0.438 8 K N -1.267 119.087 120.400 -0.076 0.000 2.280 8 K HA -0.178 4.142 4.320 -0.000 0.000 0.202 8 K C 1.254 177.712 176.600 -0.236 0.000 1.047 8 K CA 1.642 57.814 56.287 -0.191 0.000 0.942 8 K CB -0.231 32.081 32.500 -0.313 0.000 0.739 8 K HN 0.329 nan 8.250 nan 0.000 0.457 9 Y N 1.223 121.526 120.300 0.005 0.000 2.503 9 Y HA 0.167 4.717 4.550 -0.000 0.000 0.278 9 Y C 0.811 176.734 175.900 0.039 0.000 1.111 9 Y CA -0.189 57.926 58.100 0.026 0.000 1.270 9 Y CB 0.352 38.835 38.460 0.039 0.000 1.063 9 Y HN -0.129 nan 8.280 nan 0.000 0.548 10 R N 2.097 122.649 120.500 0.086 0.000 4.576 10 R HA 0.129 4.469 4.340 -0.000 0.000 0.185 10 R C -0.170 176.242 176.300 0.187 0.000 1.837 10 R CA -0.004 56.081 56.100 -0.025 0.000 1.520 10 R CB -1.113 28.870 30.300 -0.529 0.000 1.403 10 R HN 0.128 nan 8.270 nan 0.000 0.831 11 V N -1.420 118.653 119.914 0.264 0.000 3.096 11 V HA 0.613 4.733 4.120 -0.000 0.000 0.319 11 V C -2.298 173.957 176.094 0.268 0.000 1.082 11 V CA -2.779 59.647 62.300 0.211 0.000 1.022 11 V CB 1.190 33.090 31.823 0.127 0.000 1.103 11 V HN 0.133 nan 8.190 nan 0.000 0.455 12 P HA 0.614 nan 4.420 nan 0.000 0.275 12 P C 0.135 177.510 177.300 0.125 0.000 1.228 12 P CA 1.086 64.286 63.100 0.167 0.000 0.786 12 P CB 0.742 32.521 31.700 0.131 0.000 0.927 13 G N 0.037 108.902 108.800 0.109 0.000 2.459 13 G HA2 0.410 4.370 3.960 -0.000 0.000 0.685 13 G HA3 0.410 4.370 3.960 -0.000 0.000 0.685 13 G C 0.192 175.135 174.900 0.072 0.000 1.303 13 G CA 0.298 45.450 45.100 0.087 0.000 0.907 13 G HN 1.003 nan 8.290 nan 0.000 0.632 14 G N -1.671 107.174 108.800 0.074 0.000 2.213 14 G HA2 0.147 4.107 3.960 -0.000 0.000 0.226 14 G HA3 0.147 4.107 3.960 -0.000 0.000 0.226 14 G C 0.868 175.828 174.900 0.100 0.000 0.992 14 G CA 1.068 46.208 45.100 0.067 0.000 0.632 14 G HN 2.622 nan 8.290 nan 0.000 0.511 15 T N 0.365 114.996 114.554 0.127 0.000 2.870 15 T HA 0.606 4.956 4.350 -0.000 0.000 0.300 15 T C 1.643 176.444 174.700 0.168 0.000 0.989 15 T CA 0.073 62.281 62.100 0.181 0.000 1.139 15 T CB 1.820 70.791 68.868 0.173 0.000 0.920 15 T HN 0.214 nan 8.240 nan 0.000 0.537 16 L N 2.435 123.798 121.223 0.233 0.000 2.162 16 L HA 0.198 4.538 4.340 -0.000 0.000 0.205 16 L C 0.504 177.480 176.870 0.177 0.000 1.086 16 L CA 0.355 55.330 54.840 0.224 0.000 0.778 16 L CB 0.189 42.441 42.059 0.321 0.000 0.928 16 L HN 0.496 nan 8.230 nan 0.000 0.446 17 V N -0.788 119.210 119.914 0.139 0.000 2.656 17 V HA 0.573 4.692 4.120 -0.000 0.000 0.307 17 V C 0.565 176.625 176.094 -0.056 0.000 1.051 17 V CA -0.353 61.881 62.300 -0.110 0.000 0.893 17 V CB 1.382 32.847 31.823 -0.597 0.000 0.999 17 V HN 0.342 nan 8.190 nan 0.000 0.426 18 G N 3.305 112.057 108.800 -0.080 0.000 2.198 18 G HA2 0.059 4.019 3.960 -0.000 0.000 0.257 18 G HA3 0.059 4.019 3.960 -0.000 0.000 0.257 18 G C 1.040 175.958 174.900 0.031 0.000 1.042 18 G CA 0.727 45.828 45.100 0.002 0.000 0.791 18 G HN 2.168 nan 8.290 nan 0.000 0.502 19 G N 0.881 109.699 108.800 0.030 0.000 2.672 19 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.324 19 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.324 19 G C 1.148 176.079 174.900 0.051 0.000 1.286 19 G CA 1.263 46.384 45.100 0.034 0.000 1.004 19 G HN 1.983 nan 8.290 nan 0.000 0.548 20 N N 1.468 120.185 118.700 0.029 0.000 2.336 20 N HA 0.165 4.905 4.740 -0.000 0.000 0.189 20 N C 2.219 177.734 175.510 0.008 0.000 1.113 20 N CA 1.045 54.121 53.050 0.044 0.000 0.858 20 N CB -0.124 38.394 38.487 0.051 0.000 0.970 20 N HN 0.628 nan 8.380 nan 0.000 0.471 21 L N -0.609 120.559 121.223 -0.092 0.000 2.013 21 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 21 L C 0.821 177.489 176.870 -0.335 0.000 1.073 21 L CA 1.544 56.202 54.840 -0.305 0.000 0.753 21 L CB -0.385 41.296 42.059 -0.631 0.000 0.890 21 L HN 0.058 nan 8.230 nan 0.000 0.432 22 F N -1.791 118.153 119.950 -0.010 0.000 2.647 22 F HA 0.139 4.666 4.527 -0.000 0.000 0.300 22 F C 0.706 176.139 175.800 -0.613 0.000 1.106 22 F CA -0.671 57.151 58.000 -0.297 0.000 1.313 22 F CB -0.113 38.713 39.000 -0.290 0.000 1.007 22 F HN -0.116 nan 8.300 nan 0.000 0.536 23 D N 2.192 122.539 120.400 -0.087 0.000 2.551 23 D HA 0.165 4.805 4.640 -0.000 0.000 0.223 23 D C -0.558 175.712 176.300 -0.050 0.000 1.144 23 D CA 0.303 54.260 54.000 -0.070 0.000 1.025 23 D CB -0.457 40.401 40.800 0.097 0.000 1.085 23 D HN 0.173 nan 8.370 nan 0.000 0.506 24 F N -0.940 118.813 119.950 -0.328 0.000 2.831 24 F HA 0.637 5.164 4.527 -0.000 0.000 0.318 24 F C -1.425 174.166 175.800 -0.348 0.000 1.174 24 F CA -1.560 56.324 58.000 -0.193 0.000 0.918 24 F CB 0.998 40.018 39.000 0.033 0.000 1.364 24 F HN -0.160 nan 8.300 nan 0.000 0.475 25 W N 0.987 122.507 121.300 0.367 0.000 2.689 25 W HA 0.697 5.357 4.660 -0.000 0.000 0.340 25 W C -1.521 175.173 176.519 0.293 0.000 1.060 25 W CA -1.232 56.274 57.345 0.267 0.000 1.218 25 W CB 2.239 31.845 29.460 0.244 0.000 1.410 25 W HN 0.313 nan 8.180 nan 0.000 0.528 26 V N 2.991 123.176 119.914 0.452 0.000 2.326 26 V HA 0.498 4.618 4.120 -0.000 0.000 0.281 26 V C 0.785 177.104 176.094 0.376 0.000 1.015 26 V CA 0.602 63.103 62.300 0.336 0.000 0.823 26 V CB 0.529 32.482 31.823 0.218 0.000 1.009 26 V HN 0.968 nan 8.190 nan 0.000 0.436 27 G N 7.716 116.690 108.800 0.291 0.000 2.561 27 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.289 27 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.289 27 G C -0.794 174.249 174.900 0.238 0.000 1.169 27 G CA 0.460 45.704 45.100 0.240 0.000 0.980 27 G HN 0.572 nan 8.290 nan 0.000 0.550 28 P HA 0.179 nan 4.420 nan 0.000 0.224 28 P C 0.699 178.096 177.300 0.161 0.000 1.157 28 P CA 0.696 63.825 63.100 0.049 0.000 0.799 28 P CB 0.015 31.621 31.700 -0.157 0.000 0.809 29 F N 0.195 120.295 119.950 0.250 0.000 2.471 29 F HA 0.177 4.704 4.527 -0.000 0.000 0.353 29 F C 1.179 177.148 175.800 0.283 0.000 1.113 29 F CA -0.386 57.750 58.000 0.227 0.000 1.262 29 F CB -0.202 38.881 39.000 0.139 0.000 1.146 29 F HN -0.100 nan 8.300 nan 0.000 0.578 30 Y N 2.749 123.165 120.300 0.193 0.000 2.320 30 Y HA 0.452 5.002 4.550 -0.000 0.000 0.324 30 Y C 0.129 175.917 175.900 -0.186 0.000 1.190 30 Y CA -0.722 57.252 58.100 -0.211 0.000 1.215 30 Y CB 0.873 39.168 38.460 -0.275 0.000 1.221 30 Y HN 0.424 nan 8.280 nan 0.000 0.486 31 V N 3.764 122.948 119.914 -1.217 0.000 2.943 31 V HA 0.491 4.611 4.120 -0.000 0.000 0.211 31 V C 0.896 176.344 176.094 -1.077 0.000 1.187 31 V CA 0.544 62.279 62.300 -0.940 0.000 1.278 31 V CB -1.081 30.155 31.823 -0.979 0.000 1.008 31 V HN 1.248 nan 8.190 nan 0.000 0.509 32 G N -0.682 107.441 108.800 -1.129 0.000 2.814 32 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.677 32 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.677 32 G C -0.030 174.643 174.900 -0.378 0.000 1.429 32 G CA 0.254 45.066 45.100 -0.480 0.000 0.868 32 G HN 0.558 nan 8.290 nan 0.000 0.553 33 F N 0.408 120.076 119.950 -0.469 0.000 2.126 33 F HA 0.102 4.629 4.527 -0.000 0.000 0.299 33 F C 2.313 177.631 175.800 -0.804 0.000 1.096 33 F CA 2.442 59.864 58.000 -0.963 0.000 1.255 33 F CB -0.237 38.241 39.000 -0.869 0.000 0.997 33 F HN 0.323 nan 8.300 nan 0.000 0.479 34 F N 0.317 120.125 119.950 -0.237 0.000 2.661 34 F HA 0.144 4.671 4.527 -0.000 0.000 0.298 34 F C 2.498 178.180 175.800 -0.196 0.000 1.137 34 F CA 0.791 58.663 58.000 -0.214 0.000 1.454 34 F CB -1.228 37.784 39.000 0.021 0.000 1.103 34 F HN 0.043 nan 8.300 nan 0.000 0.577 35 G N 0.368 109.076 108.800 -0.154 0.000 2.394 35 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.214 35 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.214 35 G C 1.822 176.624 174.900 -0.163 0.000 1.176 35 G CA 1.203 46.214 45.100 -0.149 0.000 0.786 35 G HN 0.317 nan 8.290 nan 0.000 0.533 36 V N -0.794 118.887 119.914 -0.388 0.000 2.427 36 V HA 0.141 4.261 4.120 -0.000 0.000 0.248 36 V C 2.935 178.864 176.094 -0.275 0.000 1.051 36 V CA 1.765 63.860 62.300 -0.343 0.000 1.048 36 V CB -0.991 30.511 31.823 -0.534 0.000 0.666 36 V HN 0.380 nan 8.190 nan 0.000 0.456 37 A N 1.019 123.557 122.820 -0.470 0.000 1.902 37 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 37 A C 2.365 180.043 177.584 0.158 0.000 1.181 37 A CA 2.747 54.624 52.037 -0.265 0.000 0.623 37 A CB -1.399 17.429 19.000 -0.286 0.000 0.818 37 A HN 0.573 nan 8.150 nan 0.000 0.443 38 T N -1.020 113.671 114.554 0.228 0.000 2.746 38 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 38 T C 1.615 176.461 174.700 0.243 0.000 1.039 38 T CA 1.516 63.813 62.100 0.327 0.000 1.142 38 T CB -0.395 68.728 68.868 0.425 0.000 0.866 38 T HN 0.446 nan 8.240 nan 0.000 0.444 39 F N 0.859 120.841 119.950 0.053 0.000 2.134 39 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 39 F C 1.891 177.686 175.800 -0.007 0.000 1.097 39 F CA 1.006 59.011 58.000 0.008 0.000 1.264 39 F CB -0.359 38.625 39.000 -0.026 0.000 1.001 39 F HN 0.117 nan 8.300 nan 0.000 0.479 40 F N -0.008 119.959 119.950 0.028 0.000 2.051 40 F HA -0.220 4.307 4.527 -0.000 0.000 0.296 40 F C 2.017 177.699 175.800 -0.197 0.000 1.122 40 F CA 1.758 59.668 58.000 -0.149 0.000 1.201 40 F CB -1.053 37.736 39.000 -0.351 0.000 0.978 40 F HN -0.064 nan 8.300 nan 0.000 0.472 41 F N 0.631 120.517 119.950 -0.107 0.000 2.126 41 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 41 F C 2.583 178.185 175.800 -0.330 0.000 1.096 41 F CA 1.295 59.147 58.000 -0.247 0.000 1.255 41 F CB -1.558 37.378 39.000 -0.107 0.000 0.997 41 F HN 0.096 nan 8.300 nan 0.000 0.479 42 A N -0.112 122.653 122.820 -0.093 0.000 1.873 42 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 42 A C 2.447 179.847 177.584 -0.308 0.000 1.186 42 A CA 1.831 53.742 52.037 -0.210 0.000 0.616 42 A CB -1.339 17.535 19.000 -0.211 0.000 0.823 42 A HN 0.297 nan 8.150 nan 0.000 0.442 43 A N -0.473 122.097 122.820 -0.418 0.000 1.858 43 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 43 A C 2.165 179.534 177.584 -0.358 0.000 1.190 43 A CA 1.771 53.553 52.037 -0.425 0.000 0.617 43 A CB -0.788 17.925 19.000 -0.477 0.000 0.827 43 A HN 0.715 nan 8.150 nan 0.000 0.443 44 L N 0.220 121.153 121.223 -0.484 0.000 2.042 44 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 44 L C 2.413 179.121 176.870 -0.270 0.000 1.076 44 L CA 2.439 57.016 54.840 -0.439 0.000 0.749 44 L CB -1.037 40.607 42.059 -0.692 0.000 0.893 44 L HN 0.326 nan 8.230 nan 0.000 0.432 45 G N -0.409 108.241 108.800 -0.249 0.000 2.418 45 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 45 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 45 G C 1.643 176.454 174.900 -0.149 0.000 1.158 45 G CA 1.204 46.188 45.100 -0.193 0.000 0.771 45 G HN 0.482 nan 8.290 nan 0.000 0.545 46 I N 0.421 120.894 120.570 -0.163 0.000 2.252 46 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 46 I C 2.647 178.736 176.117 -0.047 0.000 1.102 46 I CA 0.696 61.930 61.300 -0.110 0.000 1.385 46 I CB -0.153 37.760 38.000 -0.145 0.000 1.064 46 I HN 0.152 nan 8.210 nan 0.000 0.414 47 I N 0.456 120.982 120.570 -0.072 0.000 2.226 47 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 47 I C 2.384 178.533 176.117 0.054 0.000 1.100 47 I CA 1.520 62.809 61.300 -0.017 0.000 1.374 47 I CB -0.287 37.662 38.000 -0.086 0.000 1.057 47 I HN 0.196 nan 8.210 nan 0.000 0.413 48 L N 0.145 121.378 121.223 0.017 0.000 2.141 48 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 48 L C 2.451 179.408 176.870 0.144 0.000 1.094 48 L CA 1.222 56.123 54.840 0.102 0.000 0.763 48 L CB -0.371 41.705 42.059 0.029 0.000 0.908 48 L HN 0.234 nan 8.230 nan 0.000 0.437 49 I N -0.204 120.415 120.570 0.082 0.000 2.252 49 I HA -0.255 3.914 4.170 -0.000 0.000 0.245 49 I C 2.783 178.985 176.117 0.142 0.000 1.102 49 I CA 1.096 62.450 61.300 0.090 0.000 1.385 49 I CB -0.388 37.640 38.000 0.046 0.000 1.064 49 I HN 0.191 nan 8.210 nan 0.000 0.414 50 A N -0.070 122.871 122.820 0.202 0.000 1.933 50 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 50 A C 2.094 179.832 177.584 0.257 0.000 1.175 50 A CA 1.375 53.624 52.037 0.353 0.000 0.628 50 A CB -1.061 18.183 19.000 0.408 0.000 0.814 50 A HN 0.627 nan 8.150 nan 0.000 0.444 51 W N 0.500 121.822 121.300 0.036 0.000 2.388 51 W HA -0.072 4.588 4.660 -0.000 0.000 0.294 51 W C 2.701 179.182 176.519 -0.064 0.000 1.212 51 W CA 1.218 58.550 57.345 -0.022 0.000 1.271 51 W CB -0.473 28.980 29.460 -0.011 0.000 1.126 51 W HN 0.290 nan 8.180 nan 0.000 0.535 52 S N -0.288 115.413 115.700 0.002 0.000 2.383 52 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 52 S C 2.037 176.530 174.600 -0.178 0.000 1.026 52 S CA 1.555 59.680 58.200 -0.125 0.000 0.981 52 S CB -0.687 62.513 63.200 0.001 0.000 0.818 52 S HN 0.237 nan 8.310 nan 0.000 0.472 53 A N 0.863 123.595 122.820 -0.148 0.000 1.883 53 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 53 A C 2.304 179.593 177.584 -0.491 0.000 1.186 53 A CA 1.851 53.740 52.037 -0.246 0.000 0.624 53 A CB -1.170 17.721 19.000 -0.182 0.000 0.822 53 A HN 0.409 nan 8.150 nan 0.000 0.444 54 V N 0.299 119.832 119.914 -0.635 0.000 2.252 54 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 54 V C 2.603 178.428 176.094 -0.449 0.000 1.056 54 V CA 2.236 64.167 62.300 -0.615 0.000 1.022 54 V CB -0.805 30.771 31.823 -0.411 0.000 0.641 54 V HN 0.595 nan 8.190 nan 0.000 0.445 55 L N -0.535 120.396 121.223 -0.486 0.000 2.131 55 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 55 L C 2.566 179.275 176.870 -0.269 0.000 1.092 55 L CA 1.796 56.387 54.840 -0.416 0.000 0.759 55 L CB -0.591 41.145 42.059 -0.539 0.000 0.903 55 L HN 0.431 nan 8.230 nan 0.000 0.435 56 Q N 0.469 120.132 119.800 -0.229 0.000 2.369 56 Q HA -0.049 4.291 4.340 -0.000 0.000 0.206 56 Q C 0.997 176.915 176.000 -0.137 0.000 0.963 56 Q CA 0.717 56.437 55.803 -0.138 0.000 0.894 56 Q CB 0.276 28.966 28.738 -0.079 0.000 0.965 56 Q HN 0.548 nan 8.270 nan 0.000 0.475 57 G N 0.753 109.432 108.800 -0.201 0.000 2.255 57 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.239 57 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.239 57 G C -0.203 174.600 174.900 -0.162 0.000 1.083 57 G CA 0.486 45.479 45.100 -0.179 0.000 0.826 57 G HN 0.392 nan 8.290 nan 0.000 0.493 58 T N -2.202 112.213 114.554 -0.231 0.000 2.885 58 T HA 0.531 4.881 4.350 -0.000 0.000 0.322 58 T C -0.537 174.067 174.700 -0.160 0.000 1.387 58 T CA -0.243 61.783 62.100 -0.123 0.000 1.041 58 T CB 0.961 69.817 68.868 -0.019 0.000 1.287 58 T HN 0.406 nan 8.240 nan 0.000 0.491 59 W N 2.297 123.614 121.300 0.027 0.000 2.702 59 W HA 0.378 5.038 4.660 -0.000 0.000 0.369 59 W C 0.929 177.469 176.519 0.036 0.000 0.987 59 W CA -0.659 56.703 57.345 0.029 0.000 1.702 59 W CB 0.718 30.194 29.460 0.025 0.000 1.138 59 W HN 0.475 nan 8.180 nan 0.000 0.552 60 N N 1.850 120.699 118.700 0.249 0.000 2.430 60 N HA 0.064 4.803 4.740 -0.000 0.000 0.265 60 N C -1.699 173.913 175.510 0.171 0.000 1.100 60 N CA -1.139 52.021 53.050 0.182 0.000 0.961 60 N CB 1.661 40.232 38.487 0.140 0.000 1.075 60 N HN -0.161 nan 8.380 nan 0.000 0.478 61 P HA -0.217 nan 4.420 nan 0.000 0.217 61 P C 1.051 178.447 177.300 0.160 0.000 1.162 61 P CA 1.623 64.802 63.100 0.133 0.000 0.901 61 P CB 0.319 32.081 31.700 0.104 0.000 0.793 62 Q N -1.697 118.225 119.800 0.204 0.000 2.224 62 Q HA -0.055 4.285 4.340 -0.000 0.000 0.203 62 Q C 1.773 177.958 176.000 0.308 0.000 0.970 62 Q CA 1.022 57.018 55.803 0.322 0.000 0.865 62 Q CB -0.505 28.436 28.738 0.338 0.000 0.922 62 Q HN 0.311 nan 8.270 nan 0.000 0.445 63 L N 0.017 121.363 121.223 0.205 0.000 2.463 63 L HA 0.212 4.552 4.340 -0.000 0.000 0.219 63 L C 1.032 177.992 176.870 0.150 0.000 1.088 63 L CA 0.090 55.033 54.840 0.173 0.000 0.849 63 L CB -0.353 41.781 42.059 0.124 0.000 1.012 63 L HN 0.098 nan 8.230 nan 0.000 0.468 64 I N 0.228 120.880 120.570 0.137 0.000 2.668 64 I HA -0.042 4.128 4.170 -0.000 0.000 0.285 64 I C 0.572 176.749 176.117 0.099 0.000 1.168 64 I CA 0.695 62.059 61.300 0.107 0.000 1.424 64 I CB 0.373 38.443 38.000 0.117 0.000 1.377 64 I HN 0.051 nan 8.210 nan 0.000 0.560 65 S N 5.759 121.506 115.700 0.079 0.000 2.720 65 S HA 0.424 4.894 4.470 -0.000 0.000 0.278 65 S C -0.828 173.755 174.600 -0.028 0.000 1.172 65 S CA -0.631 57.568 58.200 -0.002 0.000 1.019 65 S CB 1.046 64.250 63.200 0.007 0.000 1.049 65 S HN 0.272 nan 8.310 nan 0.000 0.483 66 V N 6.272 126.156 119.914 -0.049 0.000 2.383 66 V HA 0.443 4.563 4.120 -0.000 0.000 0.275 66 V C -0.835 175.192 176.094 -0.111 0.000 1.036 66 V CA -0.329 61.981 62.300 0.017 0.000 0.889 66 V CB 0.321 32.203 31.823 0.098 0.000 0.985 66 V HN 0.834 nan 8.190 nan 0.000 0.459 67 Y N 6.492 126.765 120.300 -0.046 0.000 2.387 67 Y HA 0.449 4.999 4.550 -0.000 0.000 0.330 67 Y C -1.738 173.888 175.900 -0.457 0.000 1.133 67 Y CA -2.499 55.481 58.100 -0.200 0.000 1.152 67 Y CB 1.558 39.939 38.460 -0.132 0.000 1.215 67 Y HN 0.444 nan 8.280 nan 0.000 0.466 68 P HA 0.006 nan 4.420 nan 0.000 0.268 68 P C -2.661 174.372 177.300 -0.444 0.000 1.208 68 P CA -1.195 61.199 63.100 -1.177 0.000 0.777 68 P CB 0.037 30.908 31.700 -1.382 0.000 0.875 69 P HA -0.016 nan 4.420 nan 0.000 0.258 69 P C 0.052 177.386 177.300 0.057 0.000 1.172 69 P CA 0.741 63.769 63.100 -0.119 0.000 0.762 69 P CB -0.133 31.504 31.700 -0.105 0.000 0.764 70 A N 4.138 127.064 122.820 0.176 0.000 2.520 70 A HA 0.000 4.320 4.320 -0.000 0.000 0.235 70 A C 1.668 179.291 177.584 0.066 0.000 1.065 70 A CA -0.144 51.937 52.037 0.074 0.000 0.764 70 A CB -0.456 18.571 19.000 0.045 0.000 1.002 70 A HN 0.665 nan 8.150 nan 0.000 0.502 71 L N 0.622 121.796 121.223 -0.082 0.000 2.230 71 L HA -0.302 4.038 4.340 -0.000 0.000 0.217 71 L C 2.172 178.993 176.870 -0.082 0.000 1.090 71 L CA 2.028 56.792 54.840 -0.127 0.000 0.771 71 L CB -0.750 41.197 42.059 -0.186 0.000 0.892 71 L HN 0.830 nan 8.230 nan 0.000 0.438 72 E N -0.796 119.320 120.200 -0.139 0.000 2.153 72 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 72 E C 1.800 178.283 176.600 -0.196 0.000 0.988 72 E CA 1.239 57.508 56.400 -0.219 0.000 0.811 72 E CB -0.358 29.115 29.700 -0.379 0.000 0.746 72 E HN 0.516 nan 8.360 nan 0.000 0.466 73 Y N 0.271 120.561 120.300 -0.016 0.000 2.516 73 Y HA 0.081 4.631 4.550 -0.000 0.000 0.291 73 Y C 1.905 177.812 175.900 0.010 0.000 1.131 73 Y CA 0.628 58.740 58.100 0.020 0.000 1.281 73 Y CB -0.523 37.973 38.460 0.060 0.000 1.013 73 Y HN 0.129 nan 8.280 nan 0.000 0.554 74 G N 0.889 109.745 108.800 0.093 0.000 2.622 74 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.307 74 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.307 74 G C 0.396 175.208 174.900 -0.148 0.000 1.226 74 G CA 0.582 45.670 45.100 -0.019 0.000 0.997 74 G HN 0.268 nan 8.290 nan 0.000 0.551 75 L N 2.519 123.603 121.223 -0.231 0.000 2.984 75 L HA 0.530 4.870 4.340 -0.000 0.000 0.246 75 L C 1.430 178.331 176.870 0.051 0.000 1.268 75 L CA 0.157 54.695 54.840 -0.505 0.000 1.054 75 L CB -0.180 41.559 42.059 -0.533 0.000 1.393 75 L HN 0.711 nan 8.230 nan 0.000 0.532 76 G N -0.950 107.973 108.800 0.205 0.000 2.601 76 G HA2 0.556 4.515 3.960 -0.000 0.000 0.317 76 G HA3 0.556 4.515 3.960 -0.000 0.000 0.317 76 G C -0.014 175.070 174.900 0.306 0.000 1.246 76 G CA -0.335 44.916 45.100 0.252 0.000 1.012 76 G HN 0.144 nan 8.290 nan 0.000 0.494 77 G N -1.535 107.377 108.800 0.187 0.000 2.634 77 G HA2 0.632 4.592 3.960 -0.000 0.000 0.255 77 G HA3 0.632 4.592 3.960 -0.000 0.000 0.255 77 G C -0.210 174.659 174.900 -0.051 0.000 1.205 77 G CA 0.589 45.736 45.100 0.079 0.000 0.884 77 G HN 1.287 nan 8.290 nan 0.000 0.549 78 A N 0.689 123.381 122.820 -0.213 0.000 2.498 78 A HA 0.818 5.138 4.320 -0.000 0.000 0.298 78 A C -2.745 174.696 177.584 -0.238 0.000 1.075 78 A CA -1.351 50.366 52.037 -0.534 0.000 0.714 78 A CB 1.398 19.844 19.000 -0.924 0.000 1.299 78 A HN 0.521 nan 8.150 nan 0.000 0.407 79 P HA 0.053 nan 4.420 nan 0.000 0.263 79 P C 1.088 178.360 177.300 -0.046 0.000 1.175 79 P CA -0.005 63.074 63.100 -0.035 0.000 0.761 79 P CB 0.363 32.075 31.700 0.021 0.000 0.794 80 L N 2.555 123.788 121.223 0.017 0.000 1.997 80 L HA -0.293 4.047 4.340 -0.000 0.000 0.216 80 L C 2.117 178.989 176.870 0.004 0.000 1.074 80 L CA 2.397 57.271 54.840 0.058 0.000 0.763 80 L CB -1.317 40.862 42.059 0.199 0.000 0.890 80 L HN 0.443 nan 8.230 nan 0.000 0.434 81 A N -0.534 122.258 122.820 -0.047 0.000 2.209 81 A HA -0.091 4.229 4.320 -0.000 0.000 0.212 81 A C 1.509 179.055 177.584 -0.063 0.000 1.158 81 A CA 0.948 52.922 52.037 -0.105 0.000 0.742 81 A CB -0.222 18.687 19.000 -0.152 0.000 0.790 81 A HN 0.382 nan 8.150 nan 0.000 0.472 82 K N -1.209 119.161 120.400 -0.051 0.000 3.045 82 K HA 0.393 4.713 4.320 -0.000 0.000 0.211 82 K C 0.671 177.206 176.600 -0.107 0.000 1.141 82 K CA 0.315 56.579 56.287 -0.039 0.000 1.036 82 K CB 0.372 32.889 32.500 0.027 0.000 0.851 82 K HN 0.427 nan 8.250 nan 0.000 0.462 83 G N -0.153 108.593 108.800 -0.090 0.000 2.316 83 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.203 83 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.203 83 G C 1.014 175.863 174.900 -0.085 0.000 0.999 83 G CA -0.131 44.893 45.100 -0.127 0.000 0.649 83 G HN 0.435 nan 8.290 nan 0.000 0.489 84 G N 0.769 109.510 108.800 -0.099 0.000 2.418 84 G HA2 0.055 4.015 3.960 -0.000 0.000 0.217 84 G HA3 0.055 4.015 3.960 -0.000 0.000 0.217 84 G C 1.734 176.640 174.900 0.009 0.000 1.158 84 G CA 1.633 46.700 45.100 -0.056 0.000 0.771 84 G HN 0.552 nan 8.290 nan 0.000 0.545 85 L N -0.590 120.663 121.223 0.049 0.000 2.046 85 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 85 L C 2.375 179.283 176.870 0.063 0.000 1.077 85 L CA 1.232 56.120 54.840 0.081 0.000 0.747 85 L CB -1.067 41.053 42.059 0.102 0.000 0.896 85 L HN 0.540 nan 8.230 nan 0.000 0.432 86 W N 0.421 121.629 121.300 -0.153 0.000 2.317 86 W HA -0.286 4.374 4.660 -0.000 0.000 0.318 86 W C 2.642 179.010 176.519 -0.253 0.000 1.227 86 W CA 2.012 59.202 57.345 -0.258 0.000 1.269 86 W CB -0.204 29.023 29.460 -0.388 0.000 1.155 86 W HN 0.220 nan 8.180 nan 0.000 0.484 87 Q N -0.406 119.460 119.800 0.109 0.000 2.112 87 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 87 Q C 2.011 177.859 176.000 -0.254 0.000 0.987 87 Q CA 1.974 57.696 55.803 -0.136 0.000 0.858 87 Q CB -0.451 28.198 28.738 -0.149 0.000 0.905 87 Q HN 0.351 nan 8.270 nan 0.000 0.420 88 I N 0.307 120.787 120.570 -0.150 0.000 2.233 88 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 88 I C 2.278 178.290 176.117 -0.174 0.000 1.093 88 I CA 1.185 62.408 61.300 -0.128 0.000 1.380 88 I CB -1.039 36.926 38.000 -0.058 0.000 1.067 88 I HN 0.216 nan 8.210 nan 0.000 0.413 89 I N 0.882 121.343 120.570 -0.181 0.000 2.286 89 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 89 I C 2.482 178.416 176.117 -0.304 0.000 1.115 89 I CA 1.390 62.572 61.300 -0.197 0.000 1.392 89 I CB -0.674 37.266 38.000 -0.101 0.000 1.065 89 I HN 0.207 nan 8.210 nan 0.000 0.418 90 T N 1.296 115.587 114.554 -0.439 0.000 2.684 90 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 90 T C 1.979 176.446 174.700 -0.389 0.000 1.036 90 T CA 1.199 62.994 62.100 -0.507 0.000 1.148 90 T CB -0.123 68.169 68.868 -0.960 0.000 0.863 90 T HN 0.128 nan 8.240 nan 0.000 0.436 91 I N 1.289 121.657 120.570 -0.336 0.000 2.163 91 I HA -0.159 4.010 4.170 -0.000 0.000 0.243 91 I C 2.756 178.688 176.117 -0.309 0.000 1.085 91 I CA 0.927 62.069 61.300 -0.262 0.000 1.347 91 I CB -1.529 36.379 38.000 -0.155 0.000 1.044 91 I HN 0.353 nan 8.210 nan 0.000 0.408 92 C N 0.818 119.972 119.300 -0.244 0.000 2.429 92 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 92 C C 3.145 177.852 174.990 -0.473 0.000 1.262 92 C CA 0.808 59.701 59.018 -0.208 0.000 1.733 92 C CB -1.324 26.328 27.740 -0.147 0.000 2.010 92 C HN 0.601 nan 8.230 nan 0.000 0.483 93 A N 0.655 123.116 122.820 -0.599 0.000 1.855 93 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 93 A C 2.214 179.038 177.584 -1.267 0.000 1.191 93 A CA 2.512 53.921 52.037 -1.045 0.000 0.613 93 A CB -1.313 17.108 19.000 -0.965 0.000 0.829 93 A HN 0.535 nan 8.150 nan 0.000 0.442 94 T N -0.009 114.135 114.554 -0.684 0.000 2.699 94 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 94 T C 1.932 176.339 174.700 -0.488 0.000 1.036 94 T CA 1.689 63.549 62.100 -0.399 0.000 1.147 94 T CB -0.768 67.969 68.868 -0.220 0.000 0.862 94 T HN 0.607 nan 8.240 nan 0.000 0.446 95 G N 0.997 109.336 108.800 -0.768 0.000 2.418 95 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.217 95 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.217 95 G C 1.836 176.264 174.900 -0.787 0.000 1.158 95 G CA 0.870 45.222 45.100 -1.246 0.000 0.771 95 G HN 0.601 nan 8.290 nan 0.000 0.545 96 A N 0.261 122.746 122.820 -0.559 0.000 1.930 96 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 96 A C 2.137 179.790 177.584 0.115 0.000 1.175 96 A CA 1.307 53.279 52.037 -0.109 0.000 0.627 96 A CB -0.411 18.473 19.000 -0.193 0.000 0.815 96 A HN 0.250 nan 8.150 nan 0.000 0.443 97 F N -0.255 119.664 119.950 -0.052 0.000 2.128 97 F HA -0.057 4.470 4.527 -0.000 0.000 0.295 97 F C 2.531 178.392 175.800 0.102 0.000 1.100 97 F CA 0.597 58.623 58.000 0.044 0.000 1.260 97 F CB -1.292 37.604 39.000 -0.174 0.000 1.009 97 F HN 0.013 nan 8.300 nan 0.000 0.476 98 V N -0.531 119.470 119.914 0.145 0.000 2.343 98 V HA -0.270 3.849 4.120 -0.000 0.000 0.247 98 V C 2.405 178.578 176.094 0.131 0.000 1.051 98 V CA 2.088 64.430 62.300 0.069 0.000 1.036 98 V CB -0.977 30.835 31.823 -0.017 0.000 0.654 98 V HN 0.295 nan 8.190 nan 0.000 0.451 99 S N -1.497 114.323 115.700 0.200 0.000 2.368 99 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 99 S C 1.617 176.426 174.600 0.350 0.000 1.030 99 S CA 1.510 59.895 58.200 0.308 0.000 0.999 99 S CB -0.403 63.046 63.200 0.415 0.000 0.844 99 S HN 0.768 nan 8.310 nan 0.000 0.459 100 W N 2.200 123.650 121.300 0.250 0.000 2.358 100 W HA -0.171 4.489 4.660 -0.000 0.000 0.303 100 W C 2.467 179.154 176.519 0.280 0.000 1.208 100 W CA 1.342 58.851 57.345 0.274 0.000 1.274 100 W CB -0.456 29.213 29.460 0.348 0.000 1.138 100 W HN 0.355 nan 8.180 nan 0.000 0.515 101 A N 0.296 123.462 122.820 0.576 0.000 1.902 101 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 101 A C 1.838 179.488 177.584 0.111 0.000 1.181 101 A CA 1.554 53.839 52.037 0.413 0.000 0.623 101 A CB -1.071 18.117 19.000 0.315 0.000 0.818 101 A HN 0.231 nan 8.150 nan 0.000 0.443 102 L N -0.437 120.753 121.223 -0.055 0.000 2.201 102 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 102 L C 2.473 179.224 176.870 -0.198 0.000 1.105 102 L CA 1.827 56.468 54.840 -0.331 0.000 0.775 102 L CB -0.772 40.715 42.059 -0.953 0.000 0.913 102 L HN 0.506 nan 8.230 nan 0.000 0.440 103 R N -0.119 120.363 120.500 -0.030 0.000 2.066 103 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 103 R C 2.083 178.385 176.300 0.003 0.000 1.131 103 R CA 1.468 57.608 56.100 0.068 0.000 0.955 103 R CB -0.076 30.210 30.300 -0.024 0.000 0.851 103 R HN 0.406 nan 8.270 nan 0.000 0.432 104 E N -0.158 120.000 120.200 -0.071 0.000 2.085 104 E HA -0.183 4.166 4.350 -0.000 0.000 0.194 104 E C 1.974 178.610 176.600 0.059 0.000 0.994 104 E CA 1.606 57.985 56.400 -0.035 0.000 0.801 104 E CB 0.010 29.711 29.700 0.002 0.000 0.743 104 E HN 0.184 nan 8.360 nan 0.000 0.453 105 V N 1.579 121.542 119.914 0.082 0.000 2.343 105 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 105 V C 2.030 178.214 176.094 0.149 0.000 1.051 105 V CA 1.872 64.258 62.300 0.143 0.000 1.036 105 V CB -0.456 31.366 31.823 -0.002 0.000 0.654 105 V HN 0.255 nan 8.190 nan 0.000 0.451 106 E N -0.172 120.089 120.200 0.101 0.000 2.110 106 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 106 E C 2.164 178.733 176.600 -0.051 0.000 0.988 106 E CA 1.371 57.826 56.400 0.092 0.000 0.804 106 E CB -0.164 29.659 29.700 0.205 0.000 0.745 106 E HN 0.581 nan 8.360 nan 0.000 0.458 107 I N 0.557 121.072 120.570 -0.092 0.000 2.353 107 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 107 I C 2.405 178.480 176.117 -0.070 0.000 1.119 107 I CA 0.472 61.664 61.300 -0.180 0.000 1.417 107 I CB -0.257 37.668 38.000 -0.125 0.000 1.078 107 I HN 0.223 nan 8.210 nan 0.000 0.421 108 C N 0.831 120.140 119.300 0.015 0.000 2.432 108 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 108 C C 2.929 177.915 174.990 -0.007 0.000 1.249 108 C CA 0.832 59.850 59.018 -0.001 0.000 1.725 108 C CB -1.198 26.583 27.740 0.068 0.000 2.028 108 C HN 0.430 nan 8.230 nan 0.000 0.477 109 R N 0.870 121.440 120.500 0.116 0.000 2.081 109 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 109 R C 2.274 178.600 176.300 0.045 0.000 1.131 109 R CA 1.436 57.608 56.100 0.119 0.000 0.960 109 R CB -0.336 30.063 30.300 0.165 0.000 0.856 109 R HN 0.556 nan 8.270 nan 0.000 0.436 110 K N 0.915 121.316 120.400 0.000 0.000 2.148 110 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 110 K C 1.613 178.241 176.600 0.047 0.000 1.050 110 K CA 0.959 57.252 56.287 0.011 0.000 0.942 110 K CB 0.138 32.604 32.500 -0.057 0.000 0.724 110 K HN 0.133 nan 8.250 nan 0.000 0.446 111 L N -0.103 121.127 121.223 0.012 0.000 2.592 111 L HA 0.168 4.508 4.340 -0.000 0.000 0.227 111 L C 0.848 177.724 176.870 0.010 0.000 1.127 111 L CA 0.332 55.186 54.840 0.022 0.000 0.884 111 L CB 0.280 42.307 42.059 -0.053 0.000 1.065 111 L HN 0.459 nan 8.230 nan 0.000 0.457 112 G N 1.805 110.597 108.800 -0.012 0.000 2.249 112 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.273 112 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.273 112 G C 0.251 175.094 174.900 -0.094 0.000 1.036 112 G CA 0.805 45.884 45.100 -0.036 0.000 0.824 112 G HN 0.513 nan 8.290 nan 0.000 0.504 113 I N -2.627 117.852 120.570 -0.151 0.000 2.947 113 I HA 0.907 5.077 4.170 -0.000 0.000 0.314 113 I C 0.953 176.882 176.117 -0.313 0.000 1.028 113 I CA -1.001 60.192 61.300 -0.177 0.000 1.077 113 I CB 1.374 39.292 38.000 -0.137 0.000 1.274 113 I HN 0.150 nan 8.210 nan 0.000 0.485 114 G N 0.900 109.571 108.800 -0.215 0.000 2.606 114 G HA2 0.216 4.176 3.960 -0.000 0.000 0.252 114 G HA3 0.216 4.176 3.960 -0.000 0.000 0.252 114 G C -0.751 174.061 174.900 -0.147 0.000 1.206 114 G CA -0.365 44.632 45.100 -0.171 0.000 0.861 114 G HN 0.659 nan 8.290 nan 0.000 0.561 115 Y N 0.246 120.631 120.300 0.142 0.000 2.775 115 Y HA 0.182 4.732 4.550 -0.000 0.000 0.349 115 Y C 1.743 177.717 175.900 0.123 0.000 1.094 115 Y CA -0.219 57.938 58.100 0.095 0.000 1.467 115 Y CB -0.270 38.210 38.460 0.033 0.000 1.272 115 Y HN 0.612 nan 8.280 nan 0.000 0.515 116 H N -0.880 118.273 119.070 0.138 0.000 2.395 116 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 116 H C 1.984 177.450 175.328 0.230 0.000 1.070 116 H CA 1.706 57.851 56.048 0.163 0.000 1.356 116 H CB -0.046 29.756 29.762 0.066 0.000 1.401 116 H HN 0.371 nan 8.280 nan 0.000 0.524 117 I N 0.971 121.718 120.570 0.295 0.000 2.163 117 I HA -0.147 4.023 4.170 -0.000 0.000 0.240 117 I C -0.451 175.837 176.117 0.287 0.000 1.081 117 I CA 0.799 62.239 61.300 0.233 0.000 1.353 117 I CB -1.157 36.931 38.000 0.146 0.000 1.054 117 I HN 0.237 nan 8.210 nan 0.000 0.407 118 P HA -0.254 nan 4.420 nan 0.000 0.216 118 P C 1.821 179.329 177.300 0.346 0.000 1.150 118 P CA 1.766 65.069 63.100 0.339 0.000 0.843 118 P CB -0.259 31.600 31.700 0.265 0.000 0.787 119 F N 1.389 121.459 119.950 0.199 0.000 2.134 119 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 119 F C 2.370 178.331 175.800 0.268 0.000 1.097 119 F CA 1.741 59.854 58.000 0.187 0.000 1.264 119 F CB -0.880 38.189 39.000 0.115 0.000 1.001 119 F HN -0.084 nan 8.300 nan 0.000 0.479 120 A N -0.087 122.876 122.820 0.238 0.000 1.930 120 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 120 A C 2.117 179.822 177.584 0.202 0.000 1.175 120 A CA 1.384 53.476 52.037 0.092 0.000 0.627 120 A CB -1.540 17.534 19.000 0.123 0.000 0.815 120 A HN 0.505 nan 8.150 nan 0.000 0.443 121 F N 1.439 121.446 119.950 0.095 0.000 2.161 121 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 121 F C 2.452 178.302 175.800 0.084 0.000 1.089 121 F CA 0.704 58.758 58.000 0.091 0.000 1.282 121 F CB -0.833 38.245 39.000 0.130 0.000 1.010 121 F HN 0.253 nan 8.300 nan 0.000 0.485 122 A N -0.288 122.519 122.820 -0.022 0.000 2.032 122 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 122 A C 2.115 179.627 177.584 -0.121 0.000 1.165 122 A CA 1.706 53.641 52.037 -0.169 0.000 0.645 122 A CB -1.517 17.389 19.000 -0.157 0.000 0.807 122 A HN 0.389 nan 8.150 nan 0.000 0.453 123 F N -0.063 119.768 119.950 -0.199 0.000 2.146 123 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 123 F C 2.739 178.509 175.800 -0.050 0.000 1.096 123 F CA 0.932 58.864 58.000 -0.115 0.000 1.275 123 F CB -0.582 38.359 39.000 -0.097 0.000 1.008 123 F HN 0.260 nan 8.300 nan 0.000 0.480 124 A N 0.085 122.990 122.820 0.142 0.000 1.930 124 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 124 A C 2.251 179.820 177.584 -0.026 0.000 1.175 124 A CA 1.363 53.449 52.037 0.081 0.000 0.627 124 A CB -1.004 18.062 19.000 0.110 0.000 0.815 124 A HN 0.369 nan 8.150 nan 0.000 0.443 125 I N -0.797 119.655 120.570 -0.196 0.000 2.226 125 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 125 I C 2.181 178.330 176.117 0.054 0.000 1.100 125 I CA 0.823 62.039 61.300 -0.140 0.000 1.374 125 I CB -0.296 37.522 38.000 -0.302 0.000 1.057 125 I HN 0.208 nan 8.210 nan 0.000 0.413 126 L N 0.768 121.994 121.223 0.004 0.000 2.131 126 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 126 L C 2.638 179.579 176.870 0.119 0.000 1.092 126 L CA 1.910 56.793 54.840 0.072 0.000 0.759 126 L CB -1.270 40.752 42.059 -0.062 0.000 0.903 126 L HN 0.192 nan 8.230 nan 0.000 0.435 127 A N -1.498 121.387 122.820 0.108 0.000 1.873 127 A HA -0.280 4.040 4.320 -0.000 0.000 0.215 127 A C 2.298 179.989 177.584 0.179 0.000 1.186 127 A CA 1.558 53.678 52.037 0.138 0.000 0.616 127 A CB -1.008 18.085 19.000 0.154 0.000 0.823 127 A HN 0.477 nan 8.150 nan 0.000 0.442 128 Y N 0.226 120.579 120.300 0.089 0.000 2.097 128 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 128 Y C 1.833 177.816 175.900 0.138 0.000 1.152 128 Y CA 1.912 60.102 58.100 0.149 0.000 1.136 128 Y CB -0.554 37.970 38.460 0.106 0.000 0.975 128 Y HN 0.173 nan 8.280 nan 0.000 0.498 129 L N 0.160 121.259 121.223 -0.207 0.000 2.265 129 L HA -0.169 4.170 4.340 -0.000 0.000 0.215 129 L C 2.349 179.006 176.870 -0.355 0.000 1.117 129 L CA 2.120 56.701 54.840 -0.431 0.000 0.782 129 L CB -1.221 40.634 42.059 -0.340 0.000 0.914 129 L HN 0.320 nan 8.230 nan 0.000 0.441 130 T N -0.943 113.638 114.554 0.045 0.000 2.737 130 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 130 T C 1.914 176.712 174.700 0.163 0.000 1.038 130 T CA 1.092 63.335 62.100 0.238 0.000 1.144 130 T CB -0.142 68.864 68.868 0.230 0.000 0.866 130 T HN 0.225 nan 8.240 nan 0.000 0.434 131 L N 0.297 121.615 121.223 0.159 0.000 2.217 131 L HA 0.051 4.391 4.340 -0.000 0.000 0.211 131 L C 2.365 179.374 176.870 0.232 0.000 1.107 131 L CA 0.621 55.628 54.840 0.279 0.000 0.783 131 L CB -0.212 42.070 42.059 0.371 0.000 0.919 131 L HN 0.134 nan 8.230 nan 0.000 0.442 132 V N -1.246 118.672 119.914 0.006 0.000 3.263 132 V HA -0.003 4.117 4.120 -0.000 0.000 0.248 132 V C 1.445 177.594 176.094 0.091 0.000 1.145 132 V CA 0.735 63.023 62.300 -0.020 0.000 1.107 132 V CB 1.223 32.746 31.823 -0.500 0.000 0.797 132 V HN 0.269 nan 8.190 nan 0.000 0.467 133 L N -2.215 118.955 121.223 -0.088 0.000 2.862 133 L HA 0.351 4.691 4.340 -0.000 0.000 0.169 133 L C 1.911 178.792 176.870 0.019 0.000 1.164 133 L CA 1.338 56.156 54.840 -0.035 0.000 0.858 133 L CB -0.607 41.186 42.059 -0.443 0.000 1.329 133 L HN 0.158 nan 8.230 nan 0.000 0.514 134 F N 0.955 120.975 119.950 0.116 0.000 2.095 134 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 134 F C 2.870 178.717 175.800 0.080 0.000 1.104 134 F CA 1.932 59.978 58.000 0.077 0.000 1.232 134 F CB -0.986 38.033 39.000 0.032 0.000 0.987 134 F HN 0.105 nan 8.300 nan 0.000 0.475 135 R N 0.094 120.758 120.500 0.273 0.000 2.062 135 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 135 R C -0.443 175.966 176.300 0.183 0.000 1.136 135 R CA 1.370 57.592 56.100 0.203 0.000 0.948 135 R CB -1.437 28.995 30.300 0.221 0.000 0.845 135 R HN 0.134 nan 8.270 nan 0.000 0.430 136 P HA -0.196 nan 4.420 nan 0.000 0.215 136 P C 1.370 178.680 177.300 0.017 0.000 1.163 136 P CA 1.368 64.597 63.100 0.214 0.000 0.894 136 P CB 0.004 31.913 31.700 0.348 0.000 0.791 137 V N -1.227 118.667 119.914 -0.034 0.000 2.295 137 V HA -0.264 3.855 4.120 -0.000 0.000 0.246 137 V C 2.406 178.486 176.094 -0.023 0.000 1.049 137 V CA 1.933 64.160 62.300 -0.122 0.000 1.024 137 V CB -1.091 30.726 31.823 -0.010 0.000 0.648 137 V HN 0.122 nan 8.190 nan 0.000 0.447 138 M N -1.433 118.196 119.600 0.049 0.000 2.279 138 M HA -0.153 4.326 4.480 -0.000 0.000 0.264 138 M C 1.993 178.310 176.300 0.029 0.000 1.062 138 M CA 1.755 57.082 55.300 0.044 0.000 1.099 138 M CB -0.206 32.429 32.600 0.059 0.000 1.394 138 M HN 0.305 nan 8.290 nan 0.000 0.426 139 M N -1.428 118.186 119.600 0.023 0.000 2.502 139 M HA 0.137 4.617 4.480 -0.000 0.000 0.243 139 M C 1.216 177.554 176.300 0.064 0.000 1.130 139 M CA 0.598 55.896 55.300 -0.004 0.000 1.055 139 M CB 0.465 32.969 32.600 -0.161 0.000 1.457 139 M HN 0.512 nan 8.290 nan 0.000 0.488 140 G N 0.978 109.794 108.800 0.026 0.000 2.176 140 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.253 140 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.253 140 G C 0.010 174.894 174.900 -0.027 0.000 0.979 140 G CA 0.057 45.153 45.100 -0.007 0.000 0.641 140 G HN 0.727 nan 8.290 nan 0.000 0.530 141 A N -1.535 121.311 122.820 0.044 0.000 2.517 141 A HA 0.614 4.934 4.320 -0.000 0.000 0.297 141 A C 0.193 177.769 177.584 -0.013 0.000 1.050 141 A CA 0.124 52.132 52.037 -0.049 0.000 0.694 141 A CB 0.225 19.210 19.000 -0.024 0.000 1.277 141 A HN 0.592 nan 8.150 nan 0.000 0.400 142 W N 1.754 123.057 121.300 0.004 0.000 2.465 142 W HA 0.073 4.733 4.660 -0.000 0.000 0.268 142 W C 2.021 178.372 176.519 -0.280 0.000 1.242 142 W CA 0.815 58.093 57.345 -0.111 0.000 1.248 142 W CB 0.353 29.715 29.460 -0.164 0.000 1.118 142 W HN 0.903 nan 8.180 nan 0.000 0.587 143 G N -0.566 108.189 108.800 -0.075 0.000 2.509 143 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 143 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 143 G C 0.842 175.655 174.900 -0.146 0.000 1.124 143 G CA 0.478 45.455 45.100 -0.206 0.000 0.776 143 G HN 0.279 nan 8.290 nan 0.000 0.547 144 Y N 1.112 121.492 120.300 0.134 0.000 2.616 144 Y HA 0.392 4.942 4.550 -0.000 0.000 0.296 144 Y C 2.096 178.236 175.900 0.400 0.000 1.154 144 Y CA -0.563 57.696 58.100 0.266 0.000 1.325 144 Y CB -0.349 38.248 38.460 0.228 0.000 1.007 144 Y HN 0.260 nan 8.280 nan 0.000 0.542 145 A N 0.445 123.426 122.820 0.268 0.000 2.267 145 A HA 0.450 4.770 4.320 -0.000 0.000 0.271 145 A C -0.230 177.210 177.584 -0.239 0.000 1.131 145 A CA -0.515 51.581 52.037 0.097 0.000 0.818 145 A CB -0.272 18.697 19.000 -0.051 0.000 1.118 145 A HN 0.242 nan 8.150 nan 0.000 0.501 146 F N -1.131 118.389 119.950 -0.717 0.000 2.397 146 F HA 0.669 5.195 4.527 -0.000 0.000 0.331 146 F C -2.462 173.107 175.800 -0.384 0.000 1.090 146 F CA -3.596 53.751 58.000 -1.087 0.000 1.065 146 F CB 0.114 38.305 39.000 -1.349 0.000 1.184 146 F HN 0.247 nan 8.300 nan 0.000 0.499 147 P HA -0.026 nan 4.420 nan 0.000 0.271 147 P C -1.337 176.004 177.300 0.069 0.000 1.216 147 P CA 0.121 63.058 63.100 -0.270 0.000 0.776 147 P CB 0.354 31.734 31.700 -0.533 0.000 0.881 148 Y N 1.753 122.025 120.300 -0.046 0.000 2.650 148 Y HA 0.558 5.108 4.550 -0.000 0.000 0.343 148 Y C 1.307 177.172 175.900 -0.057 0.000 1.078 148 Y CA -0.603 57.474 58.100 -0.040 0.000 1.356 148 Y CB 0.109 38.515 38.460 -0.090 0.000 1.204 148 Y HN 0.487 nan 8.280 nan 0.000 0.508 149 G N 1.519 110.400 108.800 0.135 0.000 2.733 149 G HA2 0.358 4.317 3.960 -0.000 0.000 0.297 149 G HA3 0.358 4.317 3.960 -0.000 0.000 0.297 149 G C 0.260 175.242 174.900 0.137 0.000 1.452 149 G CA -0.763 44.396 45.100 0.099 0.000 0.940 149 G HN 0.426 nan 8.290 nan 0.000 0.547 150 I N -0.376 120.240 120.570 0.077 0.000 2.099 150 I HA -0.186 3.984 4.170 -0.000 0.000 0.239 150 I C 2.095 178.187 176.117 -0.043 0.000 1.066 150 I CA 1.808 63.088 61.300 -0.034 0.000 1.324 150 I CB -0.000 37.892 38.000 -0.180 0.000 1.037 150 I HN 0.645 nan 8.210 nan 0.000 0.401 151 W N 0.348 121.769 121.300 0.202 0.000 2.640 151 W HA -0.066 4.594 4.660 -0.000 0.000 0.268 151 W C 2.871 179.494 176.519 0.173 0.000 1.263 151 W CA 1.065 58.505 57.345 0.159 0.000 1.344 151 W CB -0.499 29.032 29.460 0.118 0.000 1.093 151 W HN 0.159 nan 8.180 nan 0.000 0.603 152 T N -2.098 112.681 114.554 0.375 0.000 2.821 152 T HA -0.283 4.066 4.350 -0.000 0.000 0.267 152 T C 1.723 176.627 174.700 0.340 0.000 1.046 152 T CA 1.637 63.923 62.100 0.310 0.000 1.139 152 T CB -0.870 68.106 68.868 0.180 0.000 0.871 152 T HN 0.348 nan 8.240 nan 0.000 0.454 153 H N 2.100 121.297 119.070 0.211 0.000 2.456 153 H HA 0.095 4.651 4.556 -0.000 0.000 0.296 153 H C 2.049 177.552 175.328 0.290 0.000 1.079 153 H CA 0.921 57.127 56.048 0.263 0.000 1.322 153 H CB -0.772 29.113 29.762 0.204 0.000 1.388 153 H HN 0.364 nan 8.280 nan 0.000 0.538 154 L N 0.685 121.867 121.223 -0.067 0.000 2.093 154 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 154 L C 2.171 179.130 176.870 0.147 0.000 1.085 154 L CA 1.368 56.177 54.840 -0.052 0.000 0.755 154 L CB -0.411 41.647 42.059 -0.002 0.000 0.904 154 L HN 0.160 nan 8.230 nan 0.000 0.435 155 D N -0.435 120.108 120.400 0.239 0.000 2.123 155 D HA -0.245 4.395 4.640 -0.000 0.000 0.196 155 D C 1.727 178.180 176.300 0.255 0.000 0.992 155 D CA 1.207 55.352 54.000 0.241 0.000 0.833 155 D CB -0.319 40.641 40.800 0.268 0.000 0.954 155 D HN 0.416 nan 8.370 nan 0.000 0.455 156 W N 1.689 123.075 121.300 0.143 0.000 2.335 156 W HA -0.239 4.421 4.660 -0.000 0.000 0.311 156 W C 2.135 178.702 176.519 0.079 0.000 1.213 156 W CA 1.431 58.865 57.345 0.148 0.000 1.274 156 W CB -0.393 29.198 29.460 0.218 0.000 1.148 156 W HN -0.226 nan 8.180 nan 0.000 0.498 157 V N 0.108 120.139 119.914 0.196 0.000 2.287 157 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 157 V C 2.488 178.442 176.094 -0.233 0.000 1.053 157 V CA 2.242 64.482 62.300 -0.099 0.000 1.027 157 V CB -1.497 30.344 31.823 0.029 0.000 0.646 157 V HN 0.286 nan 8.190 nan 0.000 0.447 158 S N 0.020 115.679 115.700 -0.068 0.000 2.348 158 S HA -0.198 4.272 4.470 -0.000 0.000 0.221 158 S C 1.919 176.530 174.600 0.018 0.000 1.033 158 S CA 1.816 60.011 58.200 -0.009 0.000 1.010 158 S CB -0.415 62.870 63.200 0.141 0.000 0.891 158 S HN 0.671 nan 8.310 nan 0.000 0.442 159 N N 0.849 119.552 118.700 0.005 0.000 2.106 159 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 159 N C 1.834 177.287 175.510 -0.096 0.000 1.029 159 N CA 1.671 54.731 53.050 0.017 0.000 0.848 159 N CB -1.290 37.206 38.487 0.017 0.000 1.007 159 N HN 0.366 nan 8.380 nan 0.000 0.423 160 T N 0.396 114.753 114.554 -0.329 0.000 2.720 160 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 160 T C 1.944 176.475 174.700 -0.281 0.000 1.037 160 T CA 1.551 63.417 62.100 -0.390 0.000 1.144 160 T CB -0.803 67.505 68.868 -0.934 0.000 0.864 160 T HN 0.419 nan 8.240 nan 0.000 0.444 161 G N 0.173 108.689 108.800 -0.472 0.000 2.459 161 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 161 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 161 G C 1.194 176.029 174.900 -0.108 0.000 1.183 161 G CA 0.597 45.373 45.100 -0.540 0.000 0.776 161 G HN 0.480 nan 8.290 nan 0.000 0.552 162 Y N 1.524 121.833 120.300 0.014 0.000 2.509 162 Y HA 0.010 4.560 4.550 -0.000 0.000 0.293 162 Y C 3.174 179.089 175.900 0.025 0.000 1.133 162 Y CA 1.066 59.199 58.100 0.055 0.000 1.283 162 Y CB -0.627 37.841 38.460 0.012 0.000 1.001 162 Y HN 0.123 nan 8.280 nan 0.000 0.555 163 T N -1.098 113.494 114.554 0.063 0.000 2.849 163 T HA -0.220 4.130 4.350 -0.000 0.000 0.270 163 T C 0.556 175.049 174.700 -0.344 0.000 1.066 163 T CA 1.495 63.465 62.100 -0.217 0.000 1.130 163 T CB -0.423 68.187 68.868 -0.429 0.000 0.864 163 T HN 0.380 nan 8.240 nan 0.000 0.481 164 Y N 0.640 121.090 120.300 0.250 0.000 2.681 164 Y HA 0.481 5.031 4.550 -0.000 0.000 0.267 164 Y C 1.566 177.688 175.900 0.371 0.000 1.166 164 Y CA -0.342 57.954 58.100 0.326 0.000 1.209 164 Y CB -0.070 38.693 38.460 0.506 0.000 1.161 164 Y HN 0.319 nan 8.280 nan 0.000 0.534 165 G N 1.164 110.194 108.800 0.384 0.000 2.498 165 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.251 165 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.251 165 G C -0.490 174.651 174.900 0.401 0.000 1.170 165 G CA -0.322 44.994 45.100 0.360 0.000 0.944 165 G HN 0.349 nan 8.290 nan 0.000 0.567 166 N N 1.141 120.058 118.700 0.361 0.000 2.402 166 N HA 0.382 5.122 4.740 -0.000 0.000 0.252 166 N C 0.836 176.526 175.510 0.300 0.000 1.118 166 N CA -0.364 52.849 53.050 0.272 0.000 0.945 166 N CB 0.218 38.911 38.487 0.344 0.000 1.147 166 N HN 0.446 nan 8.380 nan 0.000 0.495 167 F N 3.399 123.298 119.950 -0.085 0.000 2.494 167 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 167 F C 1.609 177.267 175.800 -0.238 0.000 1.106 167 F CA 1.065 58.979 58.000 -0.144 0.000 1.452 167 F CB -0.165 38.627 39.000 -0.346 0.000 1.085 167 F HN 0.742 nan 8.300 nan 0.000 0.569 168 H N -2.704 116.340 119.070 -0.043 0.000 2.460 168 H HA -0.241 4.315 4.556 -0.000 0.000 0.297 168 H C 1.387 176.567 175.328 -0.247 0.000 1.103 168 H CA 1.445 57.421 56.048 -0.119 0.000 1.292 168 H CB -0.227 29.444 29.762 -0.152 0.000 1.376 168 H HN 0.286 nan 8.280 nan 0.000 0.531 169 Y N 0.562 120.867 120.300 0.009 0.000 2.578 169 Y HA -0.068 4.482 4.550 -0.000 0.000 0.297 169 Y C 1.145 176.988 175.900 -0.096 0.000 1.176 169 Y CA -0.136 58.023 58.100 0.099 0.000 1.315 169 Y CB -0.044 38.594 38.460 0.297 0.000 1.031 169 Y HN 0.171 nan 8.280 nan 0.000 0.524 170 N N 2.446 120.697 118.700 -0.748 0.000 2.431 170 N HA -0.022 4.718 4.740 -0.000 0.000 0.265 170 N C -1.739 173.240 175.510 -0.886 0.000 1.184 170 N CA -1.491 50.537 53.050 -1.703 0.000 0.943 170 N CB 1.121 38.193 38.487 -2.359 0.000 1.080 170 N HN 0.054 nan 8.380 nan 0.000 0.477 171 P HA -0.128 nan 4.420 nan 0.000 0.217 171 P C 0.749 177.855 177.300 -0.324 0.000 1.150 171 P CA 1.169 64.011 63.100 -0.429 0.000 0.832 171 P CB 0.171 31.392 31.700 -0.798 0.000 0.787 172 A N -0.658 121.928 122.820 -0.390 0.000 2.014 172 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 172 A C 2.397 179.964 177.584 -0.029 0.000 1.163 172 A CA 1.033 53.021 52.037 -0.081 0.000 0.652 172 A CB -1.752 17.207 19.000 -0.068 0.000 0.808 172 A HN 0.231 nan 8.150 nan 0.000 0.449 173 H N -0.319 118.574 119.070 -0.295 0.000 2.357 173 H HA -0.027 4.528 4.556 -0.000 0.000 0.301 173 H C 1.954 177.177 175.328 -0.176 0.000 1.082 173 H CA 1.848 57.773 56.048 -0.204 0.000 1.342 173 H CB -0.131 29.416 29.762 -0.358 0.000 1.389 173 H HN 0.457 nan 8.280 nan 0.000 0.511 174 M N 0.137 119.655 119.600 -0.137 0.000 2.080 174 M HA -0.186 4.294 4.480 -0.000 0.000 0.260 174 M C 2.568 178.718 176.300 -0.249 0.000 1.068 174 M CA 1.565 56.744 55.300 -0.202 0.000 1.109 174 M CB -0.214 32.294 32.600 -0.153 0.000 1.342 174 M HN 0.230 nan 8.290 nan 0.000 0.405 175 I N 0.021 120.448 120.570 -0.239 0.000 2.179 175 I HA -0.245 3.924 4.170 -0.000 0.000 0.242 175 I C 2.758 178.738 176.117 -0.228 0.000 1.088 175 I CA 1.187 62.266 61.300 -0.368 0.000 1.357 175 I CB -0.681 36.965 38.000 -0.589 0.000 1.051 175 I HN 0.255 nan 8.210 nan 0.000 0.409 176 A N 1.258 124.054 122.820 -0.041 0.000 1.883 176 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 176 A C 2.323 179.948 177.584 0.068 0.000 1.186 176 A CA 1.710 53.818 52.037 0.118 0.000 0.624 176 A CB -0.917 18.188 19.000 0.176 0.000 0.822 176 A HN 0.397 nan 8.150 nan 0.000 0.444 177 I N -0.238 120.246 120.570 -0.142 0.000 2.226 177 I HA -0.238 3.931 4.170 -0.000 0.000 0.245 177 I C 2.703 178.551 176.117 -0.448 0.000 1.100 177 I CA 1.446 62.534 61.300 -0.353 0.000 1.374 177 I CB -0.393 37.219 38.000 -0.647 0.000 1.057 177 I HN 0.248 nan 8.210 nan 0.000 0.413 178 S N 0.784 116.253 115.700 -0.386 0.000 2.359 178 S HA -0.184 4.285 4.470 -0.000 0.000 0.224 178 S C 1.854 176.307 174.600 -0.244 0.000 1.035 178 S CA 1.600 59.594 58.200 -0.342 0.000 1.018 178 S CB -0.453 62.477 63.200 -0.451 0.000 0.876 178 S HN 0.263 nan 8.310 nan 0.000 0.448 179 F N 0.605 120.455 119.950 -0.168 0.000 2.171 179 F HA 0.031 4.558 4.527 -0.000 0.000 0.300 179 F C 1.888 177.615 175.800 -0.122 0.000 1.090 179 F CA 0.530 58.433 58.000 -0.161 0.000 1.293 179 F CB -0.742 38.117 39.000 -0.235 0.000 1.013 179 F HN 0.124 nan 8.300 nan 0.000 0.486 180 F N -1.043 118.991 119.950 0.139 0.000 2.102 180 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 180 F C 2.289 178.250 175.800 0.268 0.000 1.105 180 F CA 1.157 59.248 58.000 0.153 0.000 1.239 180 F CB -0.993 38.059 39.000 0.087 0.000 0.991 180 F HN -0.130 nan 8.300 nan 0.000 0.474 181 F N 0.375 120.440 119.950 0.191 0.000 2.075 181 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 181 F C 2.656 178.493 175.800 0.061 0.000 1.113 181 F CA 1.610 59.663 58.000 0.088 0.000 1.218 181 F CB -1.802 37.211 39.000 0.022 0.000 0.984 181 F HN -0.117 nan 8.300 nan 0.000 0.472 182 T N -0.253 114.439 114.554 0.230 0.000 2.759 182 T HA -0.248 4.101 4.350 -0.000 0.000 0.269 182 T C 1.759 176.538 174.700 0.133 0.000 1.042 182 T CA 1.652 63.828 62.100 0.127 0.000 1.140 182 T CB -0.588 68.310 68.868 0.051 0.000 0.864 182 T HN 0.231 nan 8.240 nan 0.000 0.455 183 N N 1.262 120.058 118.700 0.160 0.000 2.084 183 N HA -0.065 4.675 4.740 -0.000 0.000 0.190 183 N C 1.959 177.546 175.510 0.129 0.000 1.030 183 N CA 1.386 54.514 53.050 0.129 0.000 0.849 183 N CB -0.378 38.181 38.487 0.121 0.000 1.012 183 N HN 0.339 nan 8.380 nan 0.000 0.423 184 A N 0.330 123.248 122.820 0.164 0.000 1.933 184 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 184 A C 2.118 179.754 177.584 0.087 0.000 1.175 184 A CA 1.328 53.440 52.037 0.124 0.000 0.628 184 A CB -0.916 18.157 19.000 0.122 0.000 0.814 184 A HN 0.450 nan 8.150 nan 0.000 0.444 185 L N -0.006 121.269 121.223 0.086 0.000 1.989 185 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 185 L C 2.556 179.479 176.870 0.088 0.000 1.071 185 L CA 2.538 57.423 54.840 0.075 0.000 0.749 185 L CB -1.061 41.043 42.059 0.074 0.000 0.890 185 L HN 0.304 nan 8.230 nan 0.000 0.431 186 A N -0.637 122.232 122.820 0.082 0.000 1.933 186 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 186 A C 2.269 179.892 177.584 0.066 0.000 1.175 186 A CA 1.901 53.974 52.037 0.061 0.000 0.628 186 A CB -1.034 17.985 19.000 0.032 0.000 0.814 186 A HN 0.538 nan 8.150 nan 0.000 0.444 187 L N -0.291 120.977 121.223 0.075 0.000 2.017 187 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 187 L C 2.709 179.632 176.870 0.087 0.000 1.073 187 L CA 2.121 57.014 54.840 0.087 0.000 0.745 187 L CB -0.821 41.288 42.059 0.083 0.000 0.894 187 L HN 0.345 nan 8.230 nan 0.000 0.432 188 A N -0.738 122.127 122.820 0.074 0.000 1.883 188 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 188 A C 2.179 179.806 177.584 0.073 0.000 1.186 188 A CA 2.022 54.096 52.037 0.062 0.000 0.624 188 A CB -0.986 18.049 19.000 0.057 0.000 0.822 188 A HN 0.408 nan 8.150 nan 0.000 0.444 189 L N -0.866 120.422 121.223 0.108 0.000 2.046 189 L HA -0.156 4.183 4.340 -0.000 0.000 0.208 189 L C 2.395 179.327 176.870 0.104 0.000 1.077 189 L CA 2.500 57.433 54.840 0.154 0.000 0.747 189 L CB -1.257 40.925 42.059 0.204 0.000 0.896 189 L HN 0.693 nan 8.230 nan 0.000 0.432 190 H N -0.971 118.078 119.070 -0.035 0.000 2.326 190 H HA -0.050 4.506 4.556 -0.000 0.000 0.301 190 H C 2.072 177.373 175.328 -0.044 0.000 1.081 190 H CA 1.646 57.641 56.048 -0.088 0.000 1.334 190 H CB -0.448 29.233 29.762 -0.134 0.000 1.385 190 H HN 0.270 nan 8.280 nan 0.000 0.504 191 G N 0.081 108.811 108.800 -0.115 0.000 2.446 191 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 191 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 191 G C 1.950 176.771 174.900 -0.132 0.000 1.168 191 G CA 1.264 46.276 45.100 -0.148 0.000 0.771 191 G HN 0.626 nan 8.290 nan 0.000 0.551 192 A N 0.204 122.984 122.820 -0.066 0.000 1.902 192 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 192 A C 2.378 179.901 177.584 -0.101 0.000 1.181 192 A CA 1.773 53.774 52.037 -0.061 0.000 0.623 192 A CB -0.459 18.539 19.000 -0.004 0.000 0.818 192 A HN 0.415 nan 8.150 nan 0.000 0.443 193 L N -0.163 121.011 121.223 -0.083 0.000 2.027 193 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 193 L C 2.440 179.235 176.870 -0.126 0.000 1.074 193 L CA 1.833 56.621 54.840 -0.086 0.000 0.745 193 L CB -0.526 41.541 42.059 0.014 0.000 0.898 193 L HN 0.161 nan 8.230 nan 0.000 0.433 194 V N -0.689 119.112 119.914 -0.189 0.000 2.407 194 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 194 V C 2.488 178.506 176.094 -0.127 0.000 1.055 194 V CA 1.360 63.562 62.300 -0.163 0.000 1.049 194 V CB -0.640 31.038 31.823 -0.241 0.000 0.662 194 V HN 0.332 nan 8.190 nan 0.000 0.455 195 L N 0.946 122.089 121.223 -0.132 0.000 2.141 195 L HA -0.086 4.253 4.340 -0.000 0.000 0.209 195 L C 2.725 179.530 176.870 -0.108 0.000 1.094 195 L CA 2.202 56.980 54.840 -0.104 0.000 0.763 195 L CB -0.947 41.056 42.059 -0.092 0.000 0.908 195 L HN 0.574 nan 8.230 nan 0.000 0.437 196 S N -1.331 114.288 115.700 -0.135 0.000 2.406 196 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 196 S C 2.076 176.593 174.600 -0.139 0.000 1.020 196 S CA 0.742 58.847 58.200 -0.158 0.000 0.965 196 S CB -0.466 62.582 63.200 -0.254 0.000 0.798 196 S HN 0.310 nan 8.310 nan 0.000 0.488 197 A N 2.007 124.754 122.820 -0.123 0.000 1.874 197 A HA 0.537 4.857 4.320 -0.000 0.000 0.214 197 A C 2.491 180.013 177.584 -0.102 0.000 1.189 197 A CA 1.240 53.212 52.037 -0.109 0.000 0.615 197 A CB -1.374 17.584 19.000 -0.069 0.000 0.830 197 A HN 0.814 nan 8.150 nan 0.000 0.443 198 A N -0.346 122.423 122.820 -0.085 0.000 2.067 198 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 198 A C 0.839 178.381 177.584 -0.070 0.000 1.158 198 A CA 0.900 52.895 52.037 -0.071 0.000 0.661 198 A CB -0.233 18.730 19.000 -0.061 0.000 0.801 198 A HN 0.512 nan 8.150 nan 0.000 0.452 199 N N 0.793 119.448 118.700 -0.076 0.000 2.841 199 N HA 0.240 4.980 4.740 -0.000 0.000 0.257 199 N C -2.994 172.472 175.510 -0.075 0.000 1.396 199 N CA -0.897 52.114 53.050 -0.066 0.000 0.823 199 N CB 1.388 39.840 38.487 -0.058 0.000 1.162 199 N HN 0.340 nan 8.380 nan 0.000 0.503 200 P HA 0.085 nan 4.420 nan 0.000 0.282 200 P C -0.076 177.188 177.300 -0.060 0.000 1.286 200 P CA -0.181 62.870 63.100 -0.081 0.000 0.777 200 P CB 1.194 32.836 31.700 -0.097 0.000 1.184 201 E N -0.171 119.999 120.200 -0.050 0.000 2.442 201 E HA -0.047 4.302 4.350 -0.000 0.000 0.262 201 E C 0.520 177.101 176.600 -0.032 0.000 1.004 201 E CA 0.112 56.490 56.400 -0.035 0.000 0.928 201 E CB 0.173 29.858 29.700 -0.026 0.000 0.937 201 E HN 0.270 nan 8.360 nan 0.000 0.446 202 K N 1.481 121.865 120.400 -0.027 0.000 2.473 202 K HA -0.143 4.177 4.320 -0.000 0.000 0.277 202 K C 0.796 177.384 176.600 -0.020 0.000 1.052 202 K CA 1.124 57.397 56.287 -0.023 0.000 1.114 202 K CB -0.247 32.242 32.500 -0.018 0.000 0.869 202 K HN 0.782 nan 8.250 nan 0.000 0.481 203 G N 3.296 112.083 108.800 -0.022 0.000 2.232 203 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.226 203 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.226 203 G C -0.142 174.745 174.900 -0.021 0.000 0.996 203 G CA 0.033 45.121 45.100 -0.019 0.000 0.626 203 G HN 0.594 nan 8.290 nan 0.000 0.509 204 K N 1.056 121.439 120.400 -0.028 0.000 2.126 204 K HA 0.452 4.772 4.320 -0.000 0.000 0.257 204 K C 0.363 176.938 176.600 -0.042 0.000 1.007 204 K CA -0.446 55.821 56.287 -0.033 0.000 0.928 204 K CB 0.851 33.327 32.500 -0.040 0.000 1.013 204 K HN 0.396 nan 8.250 nan 0.000 0.473 205 E N 1.417 121.591 120.200 -0.043 0.000 2.398 205 E HA -0.019 4.331 4.350 -0.000 0.000 0.263 205 E C -0.067 176.486 176.600 -0.079 0.000 1.046 205 E CA -0.127 56.244 56.400 -0.048 0.000 0.908 205 E CB 0.651 30.330 29.700 -0.036 0.000 0.963 205 E HN 0.355 nan 8.360 nan 0.000 0.431 206 M N 2.876 122.433 119.600 -0.072 0.000 2.284 206 M HA -0.033 4.447 4.480 -0.000 0.000 0.351 206 M C -0.068 176.152 176.300 -0.134 0.000 1.443 206 M CA 0.243 55.490 55.300 -0.089 0.000 1.031 206 M CB 0.279 32.843 32.600 -0.060 0.000 1.893 206 M HN 0.296 nan 8.290 nan 0.000 0.456 207 R N 2.421 122.800 120.500 -0.200 0.000 2.652 207 R HA 0.457 4.797 4.340 -0.000 0.000 0.271 207 R C -0.014 176.202 176.300 -0.140 0.000 1.129 207 R CA -0.036 55.854 56.100 -0.350 0.000 1.200 207 R CB 0.594 30.624 30.300 -0.450 0.000 1.146 207 R HN 0.804 nan 8.270 nan 0.000 0.581 208 T N -2.865 111.687 114.554 -0.003 0.000 2.940 208 T HA 0.423 4.773 4.350 -0.000 0.000 0.288 208 T C -1.989 172.798 174.700 0.146 0.000 1.045 208 T CA -1.967 60.204 62.100 0.117 0.000 1.018 208 T CB 1.696 70.670 68.868 0.177 0.000 1.151 208 T HN 0.210 nan 8.240 nan 0.000 0.529 209 P HA -0.129 nan 4.420 nan 0.000 0.216 209 P C 0.718 178.069 177.300 0.085 0.000 1.154 209 P CA 1.348 64.492 63.100 0.074 0.000 0.865 209 P CB -0.153 31.574 31.700 0.045 0.000 0.789 210 D N -2.216 118.232 120.400 0.080 0.000 2.158 210 D HA -0.193 4.446 4.640 -0.000 0.000 0.197 210 D C 1.883 178.191 176.300 0.014 0.000 0.995 210 D CA 1.098 55.109 54.000 0.018 0.000 0.846 210 D CB -0.706 40.069 40.800 -0.041 0.000 0.941 210 D HN 0.403 nan 8.370 nan 0.000 0.456 211 H N 0.274 119.371 119.070 0.045 0.000 2.428 211 H HA 0.003 4.559 4.556 -0.000 0.000 0.296 211 H C 1.856 177.254 175.328 0.117 0.000 1.062 211 H CA 0.924 57.013 56.048 0.069 0.000 1.350 211 H CB 0.233 30.022 29.762 0.045 0.000 1.403 211 H HN 0.352 nan 8.280 nan 0.000 0.533 212 E N 0.735 121.064 120.200 0.215 0.000 2.051 212 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 212 E C 1.735 178.473 176.600 0.230 0.000 0.991 212 E CA 1.171 57.693 56.400 0.203 0.000 0.799 212 E CB 0.066 29.832 29.700 0.110 0.000 0.748 212 E HN 0.416 nan 8.360 nan 0.000 0.449 213 D N 0.074 120.550 120.400 0.126 0.000 2.104 213 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 213 D C 1.970 178.332 176.300 0.103 0.000 0.994 213 D CA 1.521 55.568 54.000 0.078 0.000 0.830 213 D CB -0.504 40.305 40.800 0.015 0.000 0.959 213 D HN 0.077 nan 8.370 nan 0.000 0.452 214 T N 0.211 114.821 114.554 0.093 0.000 2.821 214 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 214 T C 1.637 176.400 174.700 0.105 0.000 1.046 214 T CA 0.515 62.654 62.100 0.066 0.000 1.139 214 T CB -0.399 68.481 68.868 0.020 0.000 0.871 214 T HN 0.126 nan 8.240 nan 0.000 0.454 215 F N 1.145 121.143 119.950 0.080 0.000 2.075 215 F HA -0.040 4.487 4.527 -0.000 0.000 0.297 215 F C 1.800 177.629 175.800 0.049 0.000 1.113 215 F CA 1.053 59.097 58.000 0.072 0.000 1.218 215 F CB -0.556 38.514 39.000 0.115 0.000 0.984 215 F HN 0.090 nan 8.300 nan 0.000 0.472 216 F N 0.478 120.375 119.950 -0.088 0.000 2.234 216 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 216 F C 2.522 178.220 175.800 -0.170 0.000 1.087 216 F CA 1.243 59.136 58.000 -0.178 0.000 1.340 216 F CB -0.390 38.606 39.000 -0.006 0.000 1.031 216 F HN -0.160 nan 8.300 nan 0.000 0.500 217 R N 0.507 121.017 120.500 0.016 0.000 2.062 217 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 217 R C 1.950 178.191 176.300 -0.097 0.000 1.136 217 R CA 1.815 57.905 56.100 -0.016 0.000 0.948 217 R CB -0.629 29.672 30.300 0.002 0.000 0.845 217 R HN 0.091 nan 8.270 nan 0.000 0.430 218 D N -0.072 120.240 120.400 -0.146 0.000 2.123 218 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 218 D C 1.735 177.875 176.300 -0.266 0.000 0.992 218 D CA 0.989 54.883 54.000 -0.176 0.000 0.833 218 D CB -0.154 40.550 40.800 -0.160 0.000 0.954 218 D HN 0.097 nan 8.370 nan 0.000 0.455 219 L N -0.368 120.574 121.223 -0.468 0.000 2.044 219 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 219 L C 1.830 178.484 176.870 -0.360 0.000 1.075 219 L CA 1.346 55.873 54.840 -0.522 0.000 0.747 219 L CB 0.043 41.540 42.059 -0.937 0.000 0.903 219 L HN -0.089 nan 8.230 nan 0.000 0.435 220 V N -1.029 118.692 119.914 -0.322 0.000 3.398 220 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 220 V C 1.150 177.232 176.094 -0.019 0.000 1.496 220 V CA 0.574 62.781 62.300 -0.154 0.000 1.044 220 V CB 0.377 32.108 31.823 -0.153 0.000 0.880 220 V HN 0.691 nan 8.190 nan 0.000 0.443 221 G N 0.387 109.181 108.800 -0.011 0.000 2.136 221 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.242 221 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.242 221 G C -0.264 174.743 174.900 0.178 0.000 0.989 221 G CA 0.618 45.750 45.100 0.053 0.000 0.682 221 G HN 0.841 nan 8.290 nan 0.000 0.522 222 Y N -0.249 120.086 120.300 0.059 0.000 2.624 222 Y HA 0.665 5.214 4.550 -0.000 0.000 0.334 222 Y C -0.941 175.058 175.900 0.165 0.000 1.155 222 Y CA -0.961 57.192 58.100 0.089 0.000 1.046 222 Y CB 1.739 40.246 38.460 0.079 0.000 1.316 222 Y HN 0.654 nan 8.280 nan 0.000 0.457 223 S N 5.455 120.682 115.700 -0.789 0.000 2.736 223 S HA 0.378 4.848 4.470 -0.000 0.000 0.285 223 S C 0.122 174.105 174.600 -1.029 0.000 1.163 223 S CA -0.637 57.203 58.200 -0.601 0.000 1.025 223 S CB 0.741 63.800 63.200 -0.235 0.000 1.030 223 S HN 0.853 nan 8.310 nan 0.000 0.486 224 I N 4.264 124.378 120.570 -0.760 0.000 2.830 224 I HA 0.225 4.395 4.170 -0.000 0.000 0.263 224 I C 1.007 176.995 176.117 -0.215 0.000 1.230 224 I CA 1.551 62.623 61.300 -0.380 0.000 1.480 224 I CB -0.359 37.601 38.000 -0.067 0.000 1.095 224 I HN 1.029 nan 8.210 nan 0.000 0.455 225 G N -0.271 108.399 108.800 -0.217 0.000 2.663 225 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.686 225 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.686 225 G C 0.445 175.295 174.900 -0.084 0.000 1.288 225 G CA -0.083 44.947 45.100 -0.117 0.000 0.836 225 G HN 0.263 nan 8.290 nan 0.000 0.584 226 T N -1.463 113.077 114.554 -0.022 0.000 2.942 226 T HA 0.082 4.432 4.350 -0.000 0.000 0.265 226 T C 2.441 177.199 174.700 0.098 0.000 1.062 226 T CA 2.054 64.179 62.100 0.041 0.000 1.139 226 T CB -0.049 68.871 68.868 0.087 0.000 0.883 226 T HN 1.235 nan 8.240 nan 0.000 0.468 227 L N 2.239 123.492 121.223 0.049 0.000 2.023 227 L HA 0.347 4.686 4.340 -0.000 0.000 0.205 227 L C 2.719 179.606 176.870 0.027 0.000 1.073 227 L CA 2.067 56.940 54.840 0.054 0.000 0.745 227 L CB -1.327 40.741 42.059 0.016 0.000 0.900 227 L HN 0.336 nan 8.230 nan 0.000 0.435 228 G N -0.169 108.622 108.800 -0.015 0.000 2.469 228 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.219 228 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.219 228 G C 1.625 176.469 174.900 -0.094 0.000 1.150 228 G CA 1.140 46.221 45.100 -0.032 0.000 0.763 228 G HN 0.447 nan 8.290 nan 0.000 0.561 229 I N 0.400 120.848 120.570 -0.204 0.000 2.286 229 I HA -0.074 4.096 4.170 -0.000 0.000 0.248 229 I C 2.412 178.264 176.117 -0.443 0.000 1.115 229 I CA 1.308 62.388 61.300 -0.366 0.000 1.392 229 I CB -0.413 37.264 38.000 -0.538 0.000 1.065 229 I HN 0.315 nan 8.210 nan 0.000 0.418 230 H N -0.633 118.295 119.070 -0.235 0.000 2.395 230 H HA 0.016 4.572 4.556 -0.000 0.000 0.299 230 H C 2.360 177.620 175.328 -0.113 0.000 1.070 230 H CA 1.279 57.209 56.048 -0.196 0.000 1.356 230 H CB -0.088 29.578 29.762 -0.160 0.000 1.401 230 H HN 0.177 nan 8.280 nan 0.000 0.524 231 R N 0.112 120.621 120.500 0.015 0.000 2.073 231 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 231 R C 2.044 178.334 176.300 -0.016 0.000 1.134 231 R CA 1.129 57.233 56.100 0.007 0.000 0.952 231 R CB -0.357 29.949 30.300 0.009 0.000 0.850 231 R HN 0.197 nan 8.270 nan 0.000 0.433 232 L N -0.051 121.148 121.223 -0.040 0.000 2.017 232 L HA -0.017 4.322 4.340 -0.000 0.000 0.208 232 L C 2.066 178.913 176.870 -0.038 0.000 1.073 232 L CA 2.286 57.107 54.840 -0.031 0.000 0.745 232 L CB -1.062 40.973 42.059 -0.040 0.000 0.894 232 L HN 0.251 nan 8.230 nan 0.000 0.432 233 G N -0.397 108.360 108.800 -0.072 0.000 2.459 233 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.217 233 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.217 233 G C 1.586 176.464 174.900 -0.037 0.000 1.183 233 G CA 1.025 46.092 45.100 -0.054 0.000 0.776 233 G HN 0.406 nan 8.290 nan 0.000 0.552 234 L N 0.289 121.494 121.223 -0.030 0.000 2.042 234 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 234 L C 2.579 179.388 176.870 -0.101 0.000 1.076 234 L CA 1.325 56.141 54.840 -0.039 0.000 0.749 234 L CB -0.392 41.671 42.059 0.007 0.000 0.893 234 L HN 0.099 nan 8.230 nan 0.000 0.432 235 L N -1.141 120.031 121.223 -0.086 0.000 2.093 235 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 235 L C 2.507 179.265 176.870 -0.187 0.000 1.085 235 L CA 1.518 56.279 54.840 -0.132 0.000 0.755 235 L CB -0.750 41.268 42.059 -0.069 0.000 0.904 235 L HN 0.377 nan 8.230 nan 0.000 0.435 236 L N -0.617 120.551 121.223 -0.092 0.000 2.027 236 L HA -0.187 4.153 4.340 -0.000 0.000 0.206 236 L C 2.810 179.584 176.870 -0.160 0.000 1.074 236 L CA 1.469 56.287 54.840 -0.036 0.000 0.745 236 L CB -0.537 41.579 42.059 0.095 0.000 0.898 236 L HN 0.343 nan 8.230 nan 0.000 0.433 237 S N -0.081 115.535 115.700 -0.140 0.000 2.368 237 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 237 S C 1.942 176.396 174.600 -0.243 0.000 1.029 237 S CA 0.750 58.848 58.200 -0.170 0.000 0.988 237 S CB -0.621 62.540 63.200 -0.065 0.000 0.838 237 S HN 0.144 nan 8.310 nan 0.000 0.462 238 L N 2.213 123.262 121.223 -0.290 0.000 2.083 238 L HA 0.053 4.393 4.340 -0.000 0.000 0.209 238 L C 2.830 179.541 176.870 -0.264 0.000 1.083 238 L CA 1.527 56.116 54.840 -0.418 0.000 0.752 238 L CB -1.240 40.369 42.059 -0.751 0.000 0.899 238 L HN 0.322 nan 8.230 nan 0.000 0.433 239 S N -0.747 114.724 115.700 -0.382 0.000 2.402 239 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 239 S C 2.158 176.613 174.600 -0.243 0.000 1.021 239 S CA 0.874 58.815 58.200 -0.433 0.000 0.974 239 S CB -0.323 62.099 63.200 -1.296 0.000 0.800 239 S HN 0.502 nan 8.310 nan 0.000 0.484 240 A N 1.226 123.818 122.820 -0.379 0.000 1.877 240 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 240 A C 2.329 179.798 177.584 -0.191 0.000 1.186 240 A CA 1.577 53.348 52.037 -0.444 0.000 0.620 240 A CB -0.922 17.312 19.000 -1.276 0.000 0.822 240 A HN 0.344 nan 8.150 nan 0.000 0.443 241 V N -1.260 118.603 119.914 -0.086 0.000 2.358 241 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 241 V C 2.255 178.465 176.094 0.192 0.000 1.047 241 V CA 1.972 64.360 62.300 0.145 0.000 1.035 241 V CB -0.915 31.021 31.823 0.189 0.000 0.658 241 V HN 0.628 nan 8.190 nan 0.000 0.452 242 F N 0.612 120.627 119.950 0.108 0.000 2.069 242 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 242 F C 2.023 177.761 175.800 -0.103 0.000 1.113 242 F CA 1.940 59.943 58.000 0.004 0.000 1.214 242 F CB -0.461 38.521 39.000 -0.030 0.000 0.978 242 F HN 0.148 nan 8.300 nan 0.000 0.474 243 F N 0.227 120.220 119.950 0.073 0.000 2.293 243 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 243 F C 2.582 178.355 175.800 -0.045 0.000 1.086 243 F CA 1.372 59.367 58.000 -0.009 0.000 1.375 243 F CB -0.883 38.201 39.000 0.140 0.000 1.045 243 F HN -0.073 nan 8.300 nan 0.000 0.516 244 S N 0.082 115.889 115.700 0.178 0.000 2.348 244 S HA -0.210 4.260 4.470 -0.000 0.000 0.221 244 S C 2.428 177.077 174.600 0.081 0.000 1.033 244 S CA 1.152 59.461 58.200 0.181 0.000 1.010 244 S CB -0.798 62.561 63.200 0.265 0.000 0.891 244 S HN 0.378 nan 8.310 nan 0.000 0.442 245 A N 1.196 124.006 122.820 -0.017 0.000 1.940 245 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 245 A C 2.139 179.619 177.584 -0.172 0.000 1.176 245 A CA 1.420 53.414 52.037 -0.072 0.000 0.631 245 A CB -0.712 18.202 19.000 -0.143 0.000 0.814 245 A HN 0.402 nan 8.150 nan 0.000 0.446 246 L N 0.480 121.482 121.223 -0.368 0.000 2.056 246 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 246 L C 2.766 179.541 176.870 -0.159 0.000 1.078 246 L CA 2.395 57.012 54.840 -0.372 0.000 0.749 246 L CB -0.727 40.982 42.059 -0.583 0.000 0.901 246 L HN 0.680 nan 8.230 nan 0.000 0.433 247 C N -1.543 117.709 119.300 -0.080 0.000 2.435 247 C HA -0.088 4.372 4.460 -0.000 0.000 0.279 247 C C 2.487 177.500 174.990 0.038 0.000 1.321 247 C CA 0.356 59.328 59.018 -0.078 0.000 1.752 247 C CB -0.916 26.795 27.740 -0.049 0.000 1.959 247 C HN 0.552 nan 8.230 nan 0.000 0.500 248 M N 0.875 120.542 119.600 0.112 0.000 2.160 248 M HA 0.166 4.646 4.480 -0.000 0.000 0.264 248 M C 2.190 178.558 176.300 0.115 0.000 1.073 248 M CA 1.114 56.519 55.300 0.174 0.000 1.142 248 M CB -1.289 31.437 32.600 0.211 0.000 1.358 248 M HN 0.458 nan 8.290 nan 0.000 0.422 249 I N 1.159 121.765 120.570 0.060 0.000 2.850 249 I HA -0.238 3.932 4.170 -0.000 0.000 0.266 249 I C 1.938 178.063 176.117 0.014 0.000 1.257 249 I CA 0.775 62.100 61.300 0.043 0.000 1.465 249 I CB 0.068 38.068 38.000 -0.000 0.000 1.091 249 I HN 0.237 nan 8.210 nan 0.000 0.467 250 I N -3.285 117.293 120.570 0.013 0.000 3.228 250 I HA 0.074 4.244 4.170 -0.000 0.000 0.279 250 I C 0.596 176.735 176.117 0.037 0.000 1.221 250 I CA 0.174 61.485 61.300 0.019 0.000 1.458 250 I CB -0.541 37.479 38.000 0.034 0.000 1.105 250 I HN -0.125 nan 8.210 nan 0.000 0.445 251 T N 2.765 117.371 114.554 0.086 0.000 2.737 251 T HA 0.460 4.810 4.350 -0.000 0.000 0.296 251 T C 1.023 175.662 174.700 -0.102 0.000 0.922 251 T CA 0.739 62.843 62.100 0.008 0.000 1.079 251 T CB 0.923 69.869 68.868 0.130 0.000 0.892 251 T HN 0.723 nan 8.240 nan 0.000 0.514 252 G N 3.235 111.935 108.800 -0.166 0.000 2.232 252 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.226 252 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.226 252 G C 1.111 175.928 174.900 -0.138 0.000 0.996 252 G CA 0.780 45.856 45.100 -0.040 0.000 0.626 252 G HN 0.833 nan 8.290 nan 0.000 0.509 253 T N -1.009 113.417 114.554 -0.213 0.000 3.045 253 T HA 0.417 4.766 4.350 -0.000 0.000 0.239 253 T C 2.392 176.922 174.700 -0.284 0.000 1.008 253 T CA 1.476 63.500 62.100 -0.126 0.000 1.143 253 T CB -0.197 68.644 68.868 -0.045 0.000 0.894 253 T HN 1.166 nan 8.240 nan 0.000 0.451 254 I N -4.314 116.021 120.570 -0.392 0.000 4.288 254 I HA 0.514 4.684 4.170 -0.000 0.000 0.331 254 I C 0.209 176.018 176.117 -0.514 0.000 1.322 254 I CA -0.945 60.151 61.300 -0.341 0.000 1.149 254 I CB 0.683 38.643 38.000 -0.066 0.000 1.112 254 I HN 0.211 nan 8.210 nan 0.000 0.403 255 W N 1.624 122.375 121.300 -0.915 0.000 2.839 255 W HA 0.402 5.062 4.660 -0.000 0.000 0.334 255 W C -1.547 174.435 176.519 -0.894 0.000 1.064 255 W CA -0.639 56.215 57.345 -0.819 0.000 1.236 255 W CB 2.046 30.987 29.460 -0.865 0.000 1.405 255 W HN -0.017 nan 8.180 nan 0.000 0.478 256 F N 1.400 120.902 119.950 -0.748 0.000 2.831 256 F HA 0.167 4.694 4.527 -0.000 0.000 0.334 256 F C 0.929 176.549 175.800 -0.301 0.000 1.071 256 F CA -0.180 57.645 58.000 -0.292 0.000 1.172 256 F CB 0.169 39.021 39.000 -0.247 0.000 1.054 256 F HN -0.036 nan 8.300 nan 0.000 0.572 257 D N -0.212 119.825 120.400 -0.605 0.000 2.560 257 D HA 0.165 4.805 4.640 -0.000 0.000 0.277 257 D C 0.128 176.542 176.300 0.189 0.000 1.194 257 D CA -0.306 53.556 54.000 -0.230 0.000 1.092 257 D CB 0.274 40.861 40.800 -0.356 0.000 1.169 257 D HN -0.140 nan 8.370 nan 0.000 0.607 258 Q N 0.184 120.132 119.800 0.247 0.000 2.271 258 Q HA -0.027 4.313 4.340 -0.000 0.000 0.273 258 Q C 0.743 177.096 176.000 0.588 0.000 1.051 258 Q CA 0.229 56.256 55.803 0.373 0.000 0.901 258 Q CB 0.432 29.316 28.738 0.243 0.000 1.174 258 Q HN 0.533 nan 8.270 nan 0.000 0.385 259 W N 2.255 123.888 121.300 0.556 0.000 2.350 259 W HA -0.203 4.457 4.660 -0.000 0.000 0.289 259 W C 2.029 178.746 176.519 0.329 0.000 1.215 259 W CA 0.805 58.322 57.345 0.288 0.000 1.236 259 W CB 0.037 29.523 29.460 0.044 0.000 1.130 259 W HN 0.541 nan 8.180 nan 0.000 0.541 260 V N 0.909 121.069 119.914 0.411 0.000 2.546 260 V HA -0.300 3.819 4.120 -0.000 0.000 0.254 260 V C 1.497 177.802 176.094 0.351 0.000 1.076 260 V CA 2.442 64.767 62.300 0.041 0.000 1.087 260 V CB -0.449 31.051 31.823 -0.537 0.000 0.674 260 V HN 0.069 nan 8.190 nan 0.000 0.470 261 D N -1.441 119.216 120.400 0.428 0.000 2.269 261 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 261 D C 1.514 178.137 176.300 0.538 0.000 0.963 261 D CA 1.121 55.384 54.000 0.438 0.000 0.864 261 D CB -0.291 40.764 40.800 0.425 0.000 0.936 261 D HN 0.784 nan 8.370 nan 0.000 0.505 262 W N 0.818 122.303 121.300 0.308 0.000 2.335 262 W HA -0.220 4.440 4.660 -0.000 0.000 0.311 262 W C 1.541 178.151 176.519 0.150 0.000 1.213 262 W CA 1.319 58.669 57.345 0.008 0.000 1.274 262 W CB -0.721 28.402 29.460 -0.561 0.000 1.148 262 W HN -0.023 nan 8.180 nan 0.000 0.498 263 W N 0.600 122.121 121.300 0.367 0.000 2.387 263 W HA -0.221 4.439 4.660 -0.000 0.000 0.272 263 W C 2.373 178.834 176.519 -0.098 0.000 1.224 263 W CA 1.136 58.536 57.345 0.090 0.000 1.210 263 W CB -0.784 28.814 29.460 0.230 0.000 1.125 263 W HN -0.072 nan 8.180 nan 0.000 0.572 264 Q N 0.184 120.095 119.800 0.186 0.000 2.364 264 Q HA -0.193 4.147 4.340 -0.000 0.000 0.209 264 Q C 2.083 178.109 176.000 0.043 0.000 0.977 264 Q CA 1.516 57.388 55.803 0.113 0.000 0.885 264 Q CB -1.133 27.694 28.738 0.148 0.000 0.941 264 Q HN 0.728 nan 8.270 nan 0.000 0.464 265 W N -0.726 120.519 121.300 -0.092 0.000 2.342 265 W HA -0.198 4.462 4.660 -0.000 0.000 0.297 265 W C 1.542 178.063 176.519 0.004 0.000 1.213 265 W CA 0.493 57.766 57.345 -0.121 0.000 1.251 265 W CB -1.322 27.947 29.460 -0.318 0.000 1.136 265 W HN 0.235 nan 8.180 nan 0.000 0.526 266 W N 2.404 123.089 121.300 -1.025 0.000 2.388 266 W HA -0.153 4.507 4.660 -0.000 0.000 0.294 266 W C 2.071 178.452 176.519 -0.230 0.000 1.212 266 W CA 2.254 59.076 57.345 -0.872 0.000 1.271 266 W CB -0.553 28.302 29.460 -1.008 0.000 1.126 266 W HN -0.223 nan 8.180 nan 0.000 0.535 267 V N 1.724 121.610 119.914 -0.048 0.000 2.358 267 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 267 V C 2.081 178.156 176.094 -0.032 0.000 1.047 267 V CA 1.714 63.974 62.300 -0.067 0.000 1.035 267 V CB -0.828 30.993 31.823 -0.004 0.000 0.658 267 V HN -0.083 nan 8.190 nan 0.000 0.452 268 K N 0.335 120.716 120.400 -0.032 0.000 2.569 268 K HA 0.124 4.444 4.320 -0.000 0.000 0.193 268 K C 0.173 176.682 176.600 -0.152 0.000 1.026 268 K CA -0.106 56.154 56.287 -0.045 0.000 1.093 268 K CB -0.631 31.870 32.500 0.002 0.000 0.849 268 K HN 0.243 nan 8.250 nan 0.000 0.509 269 L N 1.996 123.035 121.223 -0.306 0.000 2.477 269 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 269 L C -1.417 174.853 176.870 -0.999 0.000 1.157 269 L CA -1.529 52.840 54.840 -0.785 0.000 0.889 269 L CB 0.577 41.839 42.059 -1.329 0.000 1.158 269 L HN -0.051 nan 8.230 nan 0.000 0.473 270 P HA -0.242 nan 4.420 nan 0.000 0.218 270 P C 1.035 178.215 177.300 -0.200 0.000 1.154 270 P CA 2.021 64.963 63.100 -0.264 0.000 0.872 270 P CB -0.095 31.579 31.700 -0.044 0.000 0.790 271 W N -1.084 120.036 121.300 -0.301 0.000 2.467 271 W HA -0.045 4.615 4.660 -0.000 0.000 0.275 271 W C 1.314 177.758 176.519 -0.124 0.000 1.239 271 W CA 0.562 57.756 57.345 -0.253 0.000 1.266 271 W CB -1.775 27.472 29.460 -0.354 0.000 1.112 271 W HN 0.118 nan 8.180 nan 0.000 0.576 272 W N -0.919 120.183 121.300 -0.330 0.000 2.975 272 W HA 0.615 5.274 4.660 -0.000 0.000 0.316 272 W C 1.860 178.252 176.519 -0.211 0.000 1.131 272 W CA -0.669 56.555 57.345 -0.200 0.000 1.624 272 W CB -1.354 27.973 29.460 -0.222 0.000 1.038 272 W HN -0.050 nan 8.180 nan 0.000 0.571 273 A N 2.227 125.108 122.820 0.103 0.000 1.985 273 A HA -0.334 3.986 4.320 -0.000 0.000 0.223 273 A C 1.428 179.028 177.584 0.026 0.000 1.189 273 A CA 2.495 54.556 52.037 0.040 0.000 0.658 273 A CB -1.046 17.918 19.000 -0.059 0.000 0.820 273 A HN 0.520 nan 8.150 nan 0.000 0.464 274 N N -1.385 117.333 118.700 0.029 0.000 2.187 274 N HA 0.322 5.061 4.740 -0.000 0.000 0.212 274 N C -0.484 175.045 175.510 0.031 0.000 1.152 274 N CA -0.199 52.865 53.050 0.024 0.000 0.872 274 N CB 0.512 39.010 38.487 0.018 0.000 1.025 274 N HN 0.448 nan 8.380 nan 0.000 0.514 275 I N 3.003 123.601 120.570 0.047 0.000 2.517 275 I HA 0.130 4.300 4.170 -0.000 0.000 0.285 275 I C -1.729 174.402 176.117 0.023 0.000 1.106 275 I CA -1.647 59.680 61.300 0.045 0.000 1.402 275 I CB 0.340 38.382 38.000 0.070 0.000 1.399 275 I HN -0.080 nan 8.210 nan 0.000 0.535 276 P HA 0.312 nan 4.420 nan 0.000 0.271 276 P C 0.078 177.382 177.300 0.006 0.000 1.216 276 P CA 0.331 63.437 63.100 0.010 0.000 0.776 276 P CB 1.247 32.954 31.700 0.011 0.000 0.881 277 G N 0.226 109.026 108.800 -0.001 0.000 2.384 277 G HA2 0.424 4.384 3.960 -0.000 0.000 0.668 277 G HA3 0.424 4.384 3.960 -0.000 0.000 0.668 277 G C -0.095 174.795 174.900 -0.016 0.000 1.280 277 G CA 0.215 45.312 45.100 -0.005 0.000 0.992 277 G HN 0.942 nan 8.290 nan 0.000 0.512 278 G N -1.246 107.543 108.800 -0.019 0.000 2.552 278 G HA2 0.018 3.978 3.960 -0.000 0.000 0.265 278 G HA3 0.018 3.978 3.960 -0.000 0.000 0.265 278 G C 0.926 175.812 174.900 -0.023 0.000 1.234 278 G CA 0.826 45.909 45.100 -0.029 0.000 0.944 278 G HN 1.581 nan 8.290 nan 0.000 0.568 279 I N 1.045 121.598 120.570 -0.029 0.000 3.035 279 I HA 0.105 4.275 4.170 -0.000 0.000 0.271 279 I C 1.417 177.525 176.117 -0.014 0.000 1.190 279 I CA 0.850 62.139 61.300 -0.018 0.000 1.472 279 I CB -0.718 37.270 38.000 -0.019 0.000 1.116 279 I HN 0.407 nan 8.210 nan 0.000 0.443 280 N N 1.635 120.320 118.700 -0.024 0.000 2.610 280 N HA 0.408 5.148 4.740 -0.000 0.000 0.309 280 N C 0.272 175.772 175.510 -0.016 0.000 1.536 280 N CA 0.168 53.207 53.050 -0.017 0.000 0.954 280 N CB 1.724 40.198 38.487 -0.022 0.000 1.310 280 N HN 0.286 nan 8.380 nan 0.000 0.502 281 G N 0.000 108.794 108.800 -0.011 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 45.097 45.100 -0.005 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925