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 1dv3_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 0.000 177.536 177.584 -0.080 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 2 L N 0.700 121.856 121.223 -0.111 0.000 2.319 2 L HA 0.688 5.028 4.340 -0.000 0.000 0.267 2 L C 0.112 176.861 176.870 -0.201 0.000 1.011 2 L CA -0.406 54.334 54.840 -0.167 0.000 0.818 2 L CB 1.413 43.369 42.059 -0.172 0.000 1.316 2 L HN 0.727 nan 8.230 nan 0.000 0.432 3 L N 0.398 121.437 121.223 -0.306 0.000 2.436 3 L HA 0.193 4.533 4.340 -0.000 0.000 0.265 3 L C 1.389 177.999 176.870 -0.432 0.000 1.168 3 L CA -0.153 54.415 54.840 -0.453 0.000 0.815 3 L CB 0.937 42.508 42.059 -0.814 0.000 1.109 3 L HN 0.897 nan 8.230 nan 0.000 0.462 4 S N 0.607 116.101 115.700 -0.343 0.000 2.528 4 S HA -0.183 4.287 4.470 -0.000 0.000 0.244 4 S C 0.834 175.404 174.600 -0.050 0.000 0.982 4 S CA 0.899 59.008 58.200 -0.151 0.000 0.953 4 S CB -0.525 62.651 63.200 -0.041 0.000 0.754 4 S HN 0.660 nan 8.310 nan 0.000 0.529 5 F N -0.470 119.497 119.950 0.028 0.000 2.724 5 F HA 0.615 5.142 4.527 -0.000 0.000 0.310 5 F C 1.292 177.181 175.800 0.150 0.000 1.107 5 F CA -1.388 56.654 58.000 0.069 0.000 1.218 5 F CB -0.217 38.836 39.000 0.089 0.000 1.042 5 F HN 0.118 nan 8.300 nan 0.000 0.540 6 E N 1.020 121.218 120.200 -0.003 0.000 2.051 6 E HA -0.108 4.242 4.350 -0.000 0.000 0.189 6 E C 2.170 178.836 176.600 0.110 0.000 0.979 6 E CA 0.401 56.856 56.400 0.092 0.000 0.803 6 E CB 0.014 29.616 29.700 -0.163 0.000 0.761 6 E HN 0.211 nan 8.360 nan 0.000 0.451 7 R N 1.159 121.650 120.500 -0.016 0.000 2.196 7 R HA -0.271 4.069 4.340 -0.000 0.000 0.244 7 R C 2.340 178.607 176.300 -0.056 0.000 1.121 7 R CA 2.575 58.641 56.100 -0.058 0.000 0.930 7 R CB -0.699 29.568 30.300 -0.054 0.000 0.890 7 R HN 0.295 nan 8.270 nan 0.000 0.435 8 K N -1.026 119.315 120.400 -0.098 0.000 2.362 8 K HA -0.193 4.127 4.320 -0.000 0.000 0.202 8 K C 1.574 178.019 176.600 -0.257 0.000 1.045 8 K CA 1.971 58.130 56.287 -0.212 0.000 0.936 8 K CB -0.320 31.982 32.500 -0.331 0.000 0.747 8 K HN 0.339 nan 8.250 nan 0.000 0.467 9 Y N 1.037 121.338 120.300 0.001 0.000 2.503 9 Y HA 0.181 4.730 4.550 -0.000 0.000 0.277 9 Y C 0.822 176.738 175.900 0.026 0.000 1.102 9 Y CA -0.273 57.840 58.100 0.022 0.000 1.261 9 Y CB 0.362 38.845 38.460 0.039 0.000 1.096 9 Y HN -0.124 nan 8.280 nan 0.000 0.546 10 R N 1.562 122.093 120.500 0.053 0.000 4.559 10 R HA 0.137 4.477 4.340 -0.000 0.000 0.177 10 R C -0.545 175.843 176.300 0.147 0.000 1.875 10 R CA 0.060 56.094 56.100 -0.108 0.000 1.509 10 R CB -0.816 29.125 30.300 -0.598 0.000 1.395 10 R HN 0.060 nan 8.270 nan 0.000 0.830 11 V N 3.037 123.104 119.914 0.255 0.000 2.834 11 V HA 0.326 4.446 4.120 -0.000 0.000 0.313 11 V C -1.656 174.605 176.094 0.277 0.000 1.060 11 V CA -2.008 60.420 62.300 0.213 0.000 0.989 11 V CB 2.134 34.038 31.823 0.134 0.000 1.041 11 V HN 0.363 nan 8.190 nan 0.000 0.459 12 P HA 0.500 nan 4.420 nan 0.000 0.276 12 P C -0.149 177.234 177.300 0.138 0.000 1.244 12 P CA 0.380 63.593 63.100 0.188 0.000 0.801 12 P CB 1.198 32.987 31.700 0.148 0.000 1.006 13 G N -0.680 108.194 108.800 0.122 0.000 2.587 13 G HA2 0.357 4.317 3.960 -0.000 0.000 0.686 13 G HA3 0.357 4.317 3.960 -0.000 0.000 0.686 13 G C 0.176 175.125 174.900 0.081 0.000 1.236 13 G CA 0.214 45.371 45.100 0.095 0.000 0.820 13 G HN 1.008 nan 8.290 nan 0.000 0.645 14 G N -1.580 107.267 108.800 0.079 0.000 2.307 14 G HA2 0.220 4.180 3.960 -0.000 0.000 0.210 14 G HA3 0.220 4.180 3.960 -0.000 0.000 0.210 14 G C 1.341 176.299 174.900 0.097 0.000 1.005 14 G CA 1.188 46.331 45.100 0.072 0.000 0.634 14 G HN 2.854 nan 8.290 nan 0.000 0.496 15 T N -0.038 114.589 114.554 0.122 0.000 2.906 15 T HA 0.531 4.881 4.350 -0.000 0.000 0.320 15 T C 1.550 176.345 174.700 0.157 0.000 1.088 15 T CA 0.541 62.745 62.100 0.173 0.000 1.120 15 T CB 1.198 70.174 68.868 0.180 0.000 1.000 15 T HN 0.448 nan 8.240 nan 0.000 0.550 16 L N 1.402 122.754 121.223 0.215 0.000 2.556 16 L HA 0.360 4.700 4.340 -0.000 0.000 0.226 16 L C -0.000 176.947 176.870 0.129 0.000 1.089 16 L CA -0.156 54.801 54.840 0.195 0.000 0.864 16 L CB 0.454 42.693 42.059 0.299 0.000 1.067 16 L HN 0.477 nan 8.230 nan 0.000 0.477 17 V N -1.145 118.816 119.914 0.080 0.000 3.012 17 V HA 0.594 4.714 4.120 -0.000 0.000 0.307 17 V C 0.625 176.685 176.094 -0.058 0.000 1.166 17 V CA -0.251 61.980 62.300 -0.115 0.000 0.974 17 V CB 1.588 33.119 31.823 -0.486 0.000 1.040 17 V HN 0.219 nan 8.190 nan 0.000 0.428 18 G N 2.065 110.814 108.800 -0.085 0.000 2.148 18 G HA2 0.041 4.001 3.960 -0.000 0.000 0.254 18 G HA3 0.041 4.001 3.960 -0.000 0.000 0.254 18 G C 1.243 176.142 174.900 -0.002 0.000 0.981 18 G CA 0.942 46.045 45.100 0.006 0.000 0.670 18 G HN 2.399 nan 8.290 nan 0.000 0.528 19 G N 1.156 109.962 108.800 0.010 0.000 2.665 19 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.326 19 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.326 19 G C 1.090 176.012 174.900 0.037 0.000 1.231 19 G CA 1.499 46.609 45.100 0.016 0.000 0.992 19 G HN 1.941 nan 8.290 nan 0.000 0.549 20 N N 1.476 120.184 118.700 0.012 0.000 2.236 20 N HA 0.167 4.907 4.740 -0.000 0.000 0.196 20 N C 2.269 177.778 175.510 -0.002 0.000 1.114 20 N CA 0.896 53.968 53.050 0.038 0.000 0.859 20 N CB 0.012 38.524 38.487 0.042 0.000 0.982 20 N HN 0.631 nan 8.380 nan 0.000 0.493 21 L N -0.301 120.845 121.223 -0.129 0.000 1.997 21 L HA -0.157 4.182 4.340 -0.000 0.000 0.216 21 L C 1.018 177.678 176.870 -0.351 0.000 1.074 21 L CA 1.757 56.370 54.840 -0.378 0.000 0.763 21 L CB -0.518 41.110 42.059 -0.718 0.000 0.890 21 L HN 0.055 nan 8.230 nan 0.000 0.434 22 F N -1.495 118.538 119.950 0.139 0.000 2.639 22 F HA 0.132 4.659 4.527 -0.000 0.000 0.302 22 F C 0.648 176.249 175.800 -0.331 0.000 1.097 22 F CA -0.877 57.133 58.000 0.017 0.000 1.294 22 F CB -0.326 38.587 39.000 -0.146 0.000 1.027 22 F HN -0.078 nan 8.300 nan 0.000 0.550 23 D N 2.088 122.556 120.400 0.113 0.000 2.545 23 D HA 0.203 4.843 4.640 -0.000 0.000 0.227 23 D C -0.512 175.848 176.300 0.099 0.000 1.150 23 D CA 0.395 54.424 54.000 0.048 0.000 1.046 23 D CB -0.595 40.296 40.800 0.151 0.000 1.098 23 D HN 0.162 nan 8.370 nan 0.000 0.502 24 F N -0.625 119.123 119.950 -0.337 0.000 2.817 24 F HA 0.592 5.119 4.527 -0.000 0.000 0.317 24 F C -1.233 174.335 175.800 -0.386 0.000 1.168 24 F CA -1.617 56.259 58.000 -0.206 0.000 0.911 24 F CB 0.768 39.789 39.000 0.035 0.000 1.337 24 F HN -0.136 nan 8.300 nan 0.000 0.464 25 W N 0.361 121.816 121.300 0.257 0.000 2.671 25 W HA 0.765 5.425 4.660 -0.000 0.000 0.360 25 W C -1.329 175.334 176.519 0.240 0.000 1.128 25 W CA -1.245 56.204 57.345 0.173 0.000 1.184 25 W CB 2.031 31.611 29.460 0.200 0.000 1.415 25 W HN 0.359 nan 8.180 nan 0.000 0.604 26 V N 1.666 121.841 119.914 0.435 0.000 2.498 26 V HA 0.457 4.577 4.120 -0.000 0.000 0.283 26 V C 0.602 176.911 176.094 0.358 0.000 1.015 26 V CA 0.152 62.648 62.300 0.327 0.000 0.867 26 V CB 0.579 32.534 31.823 0.219 0.000 1.025 26 V HN 0.984 nan 8.190 nan 0.000 0.441 27 G N 7.319 116.288 108.800 0.281 0.000 2.556 27 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.283 27 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.283 27 G C -0.945 174.096 174.900 0.234 0.000 1.177 27 G CA 0.498 45.742 45.100 0.239 0.000 0.978 27 G HN 0.587 nan 8.290 nan 0.000 0.554 28 P HA 0.234 nan 4.420 nan 0.000 0.239 28 P C 0.429 177.787 177.300 0.097 0.000 1.188 28 P CA 0.386 63.501 63.100 0.025 0.000 0.794 28 P CB 0.097 31.694 31.700 -0.171 0.000 0.937 29 F N 0.596 120.690 119.950 0.239 0.000 2.456 29 F HA 0.204 4.731 4.527 -0.000 0.000 0.358 29 F C 1.160 177.102 175.800 0.235 0.000 1.095 29 F CA -0.612 57.517 58.000 0.216 0.000 1.216 29 F CB -0.140 38.935 39.000 0.125 0.000 1.125 29 F HN -0.103 nan 8.300 nan 0.000 0.549 30 Y N 3.081 123.479 120.300 0.162 0.000 2.307 30 Y HA 0.453 5.003 4.550 -0.000 0.000 0.324 30 Y C 0.111 175.852 175.900 -0.265 0.000 1.238 30 Y CA -0.631 57.276 58.100 -0.322 0.000 1.280 30 Y CB 0.873 39.121 38.460 -0.353 0.000 1.248 30 Y HN 0.432 nan 8.280 nan 0.000 0.508 31 V N 3.014 122.058 119.914 -1.449 0.000 3.355 31 V HA 0.527 4.647 4.120 -0.000 0.000 0.210 31 V C 0.836 176.311 176.094 -1.033 0.000 1.157 31 V CA 0.344 62.026 62.300 -1.031 0.000 1.336 31 V CB -0.935 30.263 31.823 -1.042 0.000 1.317 31 V HN 1.268 nan 8.190 nan 0.000 0.503 32 G N -0.454 107.712 108.800 -1.058 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 -0.004 174.733 174.900 -0.271 0.000 1.429 32 G CA 0.246 45.114 45.100 -0.386 0.000 0.868 32 G HN 0.581 nan 8.290 nan 0.000 0.553 33 F N 0.630 120.407 119.950 -0.289 0.000 2.091 33 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 33 F C 2.339 177.771 175.800 -0.613 0.000 1.103 33 F CA 2.664 60.260 58.000 -0.674 0.000 1.228 33 F CB -0.327 38.303 39.000 -0.616 0.000 0.984 33 F HN 0.332 nan 8.300 nan 0.000 0.477 34 F N 0.513 120.316 119.950 -0.246 0.000 2.699 34 F HA 0.120 4.647 4.527 -0.000 0.000 0.298 34 F C 2.480 178.150 175.800 -0.216 0.000 1.154 34 F CA 0.796 58.645 58.000 -0.252 0.000 1.457 34 F CB -1.259 37.748 39.000 0.012 0.000 1.106 34 F HN 0.076 nan 8.300 nan 0.000 0.585 35 G N 0.082 108.783 108.800 -0.165 0.000 2.396 35 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 35 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 35 G C 1.836 176.634 174.900 -0.170 0.000 1.166 35 G CA 1.027 46.033 45.100 -0.156 0.000 0.793 35 G HN 0.334 nan 8.290 nan 0.000 0.533 36 V N -0.710 118.966 119.914 -0.397 0.000 2.548 36 V HA 0.206 4.326 4.120 -0.000 0.000 0.249 36 V C 2.840 178.773 176.094 -0.269 0.000 1.055 36 V CA 1.829 63.903 62.300 -0.378 0.000 1.065 36 V CB -0.676 30.766 31.823 -0.635 0.000 0.681 36 V HN 0.358 nan 8.190 nan 0.000 0.462 37 A N 0.664 123.209 122.820 -0.458 0.000 1.902 37 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 37 A C 2.352 180.029 177.584 0.155 0.000 1.181 37 A CA 2.624 54.491 52.037 -0.283 0.000 0.623 37 A CB -1.357 17.420 19.000 -0.372 0.000 0.818 37 A HN 0.565 nan 8.150 nan 0.000 0.443 38 T N -0.805 113.883 114.554 0.223 0.000 2.674 38 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 38 T C 1.615 176.467 174.700 0.252 0.000 1.039 38 T CA 1.637 63.940 62.100 0.339 0.000 1.150 38 T CB -0.430 68.683 68.868 0.408 0.000 0.864 38 T HN 0.477 nan 8.240 nan 0.000 0.427 39 F N 1.413 121.399 119.950 0.059 0.000 2.091 39 F HA -0.134 4.392 4.527 -0.000 0.000 0.299 39 F C 1.873 177.667 175.800 -0.011 0.000 1.103 39 F CA 1.150 59.153 58.000 0.005 0.000 1.228 39 F CB -0.609 38.368 39.000 -0.038 0.000 0.984 39 F HN 0.174 nan 8.300 nan 0.000 0.477 40 F N 0.213 120.233 119.950 0.116 0.000 2.046 40 F HA -0.232 4.295 4.527 -0.000 0.000 0.297 40 F C 2.011 177.702 175.800 -0.181 0.000 1.123 40 F CA 1.863 59.812 58.000 -0.085 0.000 1.199 40 F CB -1.220 37.593 39.000 -0.312 0.000 0.972 40 F HN -0.021 nan 8.300 nan 0.000 0.474 41 F N 0.836 120.634 119.950 -0.254 0.000 2.095 41 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 41 F C 2.673 178.227 175.800 -0.410 0.000 1.104 41 F CA 1.512 59.275 58.000 -0.395 0.000 1.232 41 F CB -1.606 37.291 39.000 -0.173 0.000 0.987 41 F HN 0.116 nan 8.300 nan 0.000 0.475 42 A N -0.112 122.627 122.820 -0.135 0.000 1.902 42 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 42 A C 2.438 179.824 177.584 -0.330 0.000 1.181 42 A CA 1.972 53.862 52.037 -0.245 0.000 0.623 42 A CB -1.359 17.500 19.000 -0.234 0.000 0.818 42 A HN 0.321 nan 8.150 nan 0.000 0.443 43 A N -0.462 122.092 122.820 -0.442 0.000 1.858 43 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 43 A C 2.151 179.539 177.584 -0.327 0.000 1.190 43 A CA 1.782 53.561 52.037 -0.430 0.000 0.617 43 A CB -0.762 17.930 19.000 -0.513 0.000 0.827 43 A HN 0.738 nan 8.150 nan 0.000 0.443 44 L N 0.285 121.259 121.223 -0.415 0.000 2.012 44 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 44 L C 2.412 179.137 176.870 -0.241 0.000 1.073 44 L CA 2.562 57.183 54.840 -0.366 0.000 0.748 44 L CB -1.231 40.484 42.059 -0.573 0.000 0.891 44 L HN 0.320 nan 8.230 nan 0.000 0.431 45 G N -0.287 108.363 108.800 -0.249 0.000 2.446 45 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 45 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 45 G C 1.654 176.462 174.900 -0.152 0.000 1.168 45 G CA 1.237 46.215 45.100 -0.203 0.000 0.771 45 G HN 0.499 nan 8.290 nan 0.000 0.551 46 I N 0.463 120.934 120.570 -0.166 0.000 2.286 46 I HA -0.132 4.037 4.170 -0.000 0.000 0.248 46 I C 2.657 178.746 176.117 -0.046 0.000 1.115 46 I CA 0.727 61.960 61.300 -0.112 0.000 1.392 46 I CB -0.194 37.721 38.000 -0.142 0.000 1.065 46 I HN 0.164 nan 8.210 nan 0.000 0.418 47 I N 0.499 121.029 120.570 -0.068 0.000 2.179 47 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 47 I C 2.410 178.568 176.117 0.069 0.000 1.088 47 I CA 1.469 62.761 61.300 -0.014 0.000 1.357 47 I CB -0.243 37.713 38.000 -0.072 0.000 1.051 47 I HN 0.199 nan 8.210 nan 0.000 0.409 48 L N 0.189 121.440 121.223 0.046 0.000 2.201 48 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 48 L C 2.433 179.407 176.870 0.174 0.000 1.105 48 L CA 1.254 56.185 54.840 0.151 0.000 0.775 48 L CB -0.367 41.737 42.059 0.077 0.000 0.913 48 L HN 0.264 nan 8.230 nan 0.000 0.440 49 I N -0.205 120.424 120.570 0.098 0.000 2.286 49 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 49 I C 2.751 178.960 176.117 0.154 0.000 1.104 49 I CA 0.970 62.329 61.300 0.098 0.000 1.397 49 I CB -0.341 37.689 38.000 0.051 0.000 1.072 49 I HN 0.160 nan 8.210 nan 0.000 0.417 50 A N -0.026 122.920 122.820 0.209 0.000 1.969 50 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 50 A C 2.084 179.870 177.584 0.337 0.000 1.169 50 A CA 1.159 53.411 52.037 0.359 0.000 0.635 50 A CB -0.915 18.299 19.000 0.357 0.000 0.810 50 A HN 0.655 nan 8.150 nan 0.000 0.445 51 W N 0.493 121.836 121.300 0.072 0.000 2.418 51 W HA -0.033 4.627 4.660 -0.000 0.000 0.292 51 W C 2.529 179.031 176.519 -0.029 0.000 1.213 51 W CA 1.011 58.369 57.345 0.021 0.000 1.283 51 W CB -0.583 28.884 29.460 0.012 0.000 1.119 51 W HN 0.276 nan 8.180 nan 0.000 0.542 52 S N -0.057 115.626 115.700 -0.028 0.000 2.423 52 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 52 S C 2.016 176.513 174.600 -0.172 0.000 1.014 52 S CA 1.462 59.552 58.200 -0.183 0.000 0.965 52 S CB -0.598 62.571 63.200 -0.052 0.000 0.785 52 S HN 0.244 nan 8.310 nan 0.000 0.495 53 A N 0.733 123.477 122.820 -0.128 0.000 1.898 53 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 53 A C 2.274 179.595 177.584 -0.438 0.000 1.181 53 A CA 1.627 53.522 52.037 -0.238 0.000 0.620 53 A CB -0.960 17.909 19.000 -0.217 0.000 0.819 53 A HN 0.421 nan 8.150 nan 0.000 0.442 54 V N 0.387 120.026 119.914 -0.459 0.000 2.255 54 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 54 V C 2.514 178.429 176.094 -0.298 0.000 1.051 54 V CA 2.030 64.084 62.300 -0.410 0.000 1.018 54 V CB -0.836 30.904 31.823 -0.139 0.000 0.641 54 V HN 0.582 nan 8.190 nan 0.000 0.445 55 L N -0.408 120.618 121.223 -0.327 0.000 2.265 55 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 55 L C 2.509 179.249 176.870 -0.216 0.000 1.117 55 L CA 1.480 56.140 54.840 -0.300 0.000 0.782 55 L CB -0.484 41.313 42.059 -0.436 0.000 0.914 55 L HN 0.451 nan 8.230 nan 0.000 0.441 56 Q N 0.004 119.678 119.800 -0.209 0.000 2.302 56 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 56 Q C 1.288 177.201 176.000 -0.145 0.000 0.936 56 Q CA 0.796 56.513 55.803 -0.143 0.000 0.886 56 Q CB 0.484 29.160 28.738 -0.103 0.000 0.986 56 Q HN 0.500 nan 8.270 nan 0.000 0.487 57 G N 0.742 109.415 108.800 -0.211 0.000 2.130 57 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 57 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 57 G C -0.030 174.740 174.900 -0.217 0.000 0.999 57 G CA 0.468 45.449 45.100 -0.199 0.000 0.686 57 G HN 0.414 nan 8.290 nan 0.000 0.515 58 T N -2.378 111.999 114.554 -0.295 0.000 2.883 58 T HA 0.588 4.938 4.350 -0.000 0.000 0.301 58 T C -0.321 174.205 174.700 -0.290 0.000 1.158 58 T CA -0.211 61.763 62.100 -0.211 0.000 1.007 58 T CB 1.198 70.038 68.868 -0.046 0.000 1.186 58 T HN 0.330 nan 8.240 nan 0.000 0.499 59 W N 1.360 122.686 121.300 0.043 0.000 2.714 59 W HA 0.378 5.038 4.660 -0.000 0.000 0.353 59 W C 0.954 177.502 176.519 0.048 0.000 0.999 59 W CA -0.702 56.668 57.345 0.042 0.000 1.629 59 W CB 0.680 30.162 29.460 0.037 0.000 1.106 59 W HN 0.485 nan 8.180 nan 0.000 0.545 60 N N 2.287 121.142 118.700 0.257 0.000 2.452 60 N HA 0.012 4.752 4.740 -0.000 0.000 0.266 60 N C -1.768 173.853 175.510 0.185 0.000 1.209 60 N CA -0.750 52.415 53.050 0.192 0.000 0.929 60 N CB 1.482 40.056 38.487 0.145 0.000 1.063 60 N HN -0.110 nan 8.380 nan 0.000 0.472 61 P HA -0.102 nan 4.420 nan 0.000 0.219 61 P C 0.838 178.247 177.300 0.181 0.000 1.146 61 P CA 1.115 64.308 63.100 0.155 0.000 0.808 61 P CB 0.370 32.143 31.700 0.122 0.000 0.779 62 Q N -1.551 118.381 119.800 0.221 0.000 2.378 62 Q HA 0.048 4.388 4.340 -0.000 0.000 0.205 62 Q C 1.515 177.700 176.000 0.307 0.000 0.954 62 Q CA 0.861 56.866 55.803 0.336 0.000 0.901 62 Q CB -0.257 28.672 28.738 0.319 0.000 0.981 62 Q HN 0.313 nan 8.270 nan 0.000 0.483 63 L N -0.295 121.053 121.223 0.208 0.000 2.500 63 L HA 0.258 4.598 4.340 -0.000 0.000 0.219 63 L C 0.972 177.934 176.870 0.154 0.000 1.057 63 L CA 0.044 54.988 54.840 0.172 0.000 0.854 63 L CB -0.293 41.838 42.059 0.120 0.000 1.078 63 L HN 0.089 nan 8.230 nan 0.000 0.480 64 I N 0.643 121.297 120.570 0.140 0.000 2.826 64 I HA -0.064 4.106 4.170 -0.000 0.000 0.295 64 I C 0.585 176.773 176.117 0.118 0.000 1.213 64 I CA 0.836 62.204 61.300 0.113 0.000 1.436 64 I CB 0.279 38.352 38.000 0.122 0.000 1.348 64 I HN 0.121 nan 8.210 nan 0.000 0.570 65 S N 5.519 121.281 115.700 0.104 0.000 2.592 65 S HA 0.441 4.911 4.470 -0.000 0.000 0.275 65 S C -1.001 173.622 174.600 0.038 0.000 1.169 65 S CA -0.697 57.534 58.200 0.051 0.000 0.958 65 S CB 1.222 64.453 63.200 0.051 0.000 1.095 65 S HN 0.272 nan 8.310 nan 0.000 0.471 66 V N 6.228 126.133 119.914 -0.015 0.000 2.328 66 V HA 0.474 4.594 4.120 -0.000 0.000 0.278 66 V C -0.968 175.051 176.094 -0.124 0.000 1.021 66 V CA -0.464 61.863 62.300 0.044 0.000 0.838 66 V CB 0.176 32.091 31.823 0.153 0.000 0.999 66 V HN 0.832 nan 8.190 nan 0.000 0.447 67 Y N 6.847 127.081 120.300 -0.110 0.000 2.376 67 Y HA 0.500 5.049 4.550 -0.000 0.000 0.325 67 Y C -1.676 173.916 175.900 -0.513 0.000 1.199 67 Y CA -2.395 55.521 58.100 -0.307 0.000 1.206 67 Y CB 1.115 39.461 38.460 -0.190 0.000 1.229 67 Y HN 0.414 nan 8.280 nan 0.000 0.480 68 P HA 0.206 nan 4.420 nan 0.000 0.279 68 P C -2.726 174.358 177.300 -0.359 0.000 1.282 68 P CA -1.901 60.566 63.100 -1.054 0.000 0.788 68 P CB 0.324 30.887 31.700 -1.896 0.000 1.139 69 P HA 0.065 nan 4.420 nan 0.000 0.265 69 P C -0.155 177.224 177.300 0.132 0.000 1.193 69 P CA 0.494 63.615 63.100 0.035 0.000 0.765 69 P CB -0.019 31.735 31.700 0.090 0.000 0.823 70 A N 3.312 126.287 122.820 0.258 0.000 2.448 70 A HA 0.064 4.384 4.320 -0.000 0.000 0.239 70 A C 1.591 179.167 177.584 -0.013 0.000 1.080 70 A CA -0.175 51.891 52.037 0.048 0.000 0.779 70 A CB -0.524 18.465 19.000 -0.018 0.000 1.026 70 A HN 0.657 nan 8.150 nan 0.000 0.499 71 L N 0.039 121.182 121.223 -0.133 0.000 2.197 71 L HA -0.256 4.083 4.340 -0.000 0.000 0.215 71 L C 2.171 178.957 176.870 -0.140 0.000 1.095 71 L CA 1.796 56.524 54.840 -0.186 0.000 0.764 71 L CB -0.673 41.246 42.059 -0.234 0.000 0.897 71 L HN 0.800 nan 8.230 nan 0.000 0.436 72 E N -0.653 119.423 120.200 -0.207 0.000 2.160 72 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 72 E C 1.682 178.128 176.600 -0.257 0.000 0.991 72 E CA 1.224 57.455 56.400 -0.282 0.000 0.810 72 E CB -0.309 29.128 29.700 -0.439 0.000 0.742 72 E HN 0.499 nan 8.360 nan 0.000 0.466 73 Y N 0.165 120.463 120.300 -0.003 0.000 2.578 73 Y HA 0.151 4.701 4.550 -0.000 0.000 0.297 73 Y C 1.797 177.739 175.900 0.069 0.000 1.176 73 Y CA 0.451 58.577 58.100 0.044 0.000 1.315 73 Y CB -0.556 37.948 38.460 0.074 0.000 1.031 73 Y HN 0.090 nan 8.280 nan 0.000 0.524 74 G N 0.900 109.774 108.800 0.122 0.000 2.652 74 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.318 74 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.318 74 G C 0.667 175.588 174.900 0.036 0.000 1.295 74 G CA 0.730 45.862 45.100 0.053 0.000 0.999 74 G HN 0.316 nan 8.290 nan 0.000 0.548 75 L N 2.459 123.678 121.223 -0.008 0.000 2.741 75 L HA 0.447 4.787 4.340 -0.000 0.000 0.237 75 L C 1.755 178.871 176.870 0.410 0.000 1.178 75 L CA 0.176 54.953 54.840 -0.104 0.000 0.973 75 L CB -0.324 41.599 42.059 -0.226 0.000 1.255 75 L HN 0.683 nan 8.230 nan 0.000 0.498 76 G N -0.655 108.364 108.800 0.365 0.000 2.537 76 G HA2 0.489 4.449 3.960 -0.000 0.000 0.297 76 G HA3 0.489 4.449 3.960 -0.000 0.000 0.297 76 G C 0.157 175.227 174.900 0.284 0.000 1.310 76 G CA -0.059 45.225 45.100 0.308 0.000 1.027 76 G HN 0.147 nan 8.290 nan 0.000 0.505 77 G N -1.739 107.139 108.800 0.129 0.000 2.621 77 G HA2 0.674 4.634 3.960 -0.000 0.000 0.271 77 G HA3 0.674 4.634 3.960 -0.000 0.000 0.271 77 G C -0.295 174.531 174.900 -0.124 0.000 1.236 77 G CA 0.484 45.580 45.100 -0.006 0.000 0.958 77 G HN 1.454 nan 8.290 nan 0.000 0.512 78 A N -0.511 122.163 122.820 -0.243 0.000 2.610 78 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 78 A C -2.987 174.423 177.584 -0.291 0.000 1.086 78 A CA -1.139 50.606 52.037 -0.485 0.000 0.677 78 A CB 0.983 19.407 19.000 -0.959 0.000 1.278 78 A HN 0.496 nan 8.150 nan 0.000 0.414 79 P HA 0.156 nan 4.420 nan 0.000 0.262 79 P C 0.941 178.169 177.300 -0.120 0.000 1.182 79 P CA 0.015 63.039 63.100 -0.125 0.000 0.761 79 P CB 0.307 31.959 31.700 -0.080 0.000 0.795 80 L N 2.343 123.527 121.223 -0.065 0.000 2.283 80 L HA -0.297 4.043 4.340 -0.000 0.000 0.217 80 L C 1.915 178.690 176.870 -0.157 0.000 1.104 80 L CA 1.962 56.765 54.840 -0.061 0.000 0.772 80 L CB -0.651 41.433 42.059 0.041 0.000 0.899 80 L HN 0.458 nan 8.230 nan 0.000 0.439 81 A N -0.992 121.730 122.820 -0.164 0.000 2.220 81 A HA 0.054 4.374 4.320 -0.000 0.000 0.211 81 A C 1.278 178.791 177.584 -0.119 0.000 1.176 81 A CA 0.195 52.120 52.037 -0.188 0.000 0.834 81 A CB 0.174 19.064 19.000 -0.185 0.000 0.868 81 A HN 0.260 nan 8.150 nan 0.000 0.488 82 K N -0.595 119.741 120.400 -0.106 0.000 3.237 82 K HA 0.419 4.739 4.320 -0.000 0.000 0.197 82 K C 0.588 177.106 176.600 -0.136 0.000 1.133 82 K CA 0.265 56.507 56.287 -0.074 0.000 0.944 82 K CB 0.471 32.973 32.500 0.003 0.000 0.952 82 K HN 0.427 nan 8.250 nan 0.000 0.515 83 G N -0.027 108.710 108.800 -0.104 0.000 2.307 83 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.210 83 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.210 83 G C 1.013 175.871 174.900 -0.069 0.000 1.005 83 G CA -0.093 44.943 45.100 -0.107 0.000 0.634 83 G HN 0.479 nan 8.290 nan 0.000 0.496 84 G N 0.617 109.342 108.800 -0.124 0.000 2.418 84 G HA2 0.106 4.066 3.960 -0.000 0.000 0.217 84 G HA3 0.106 4.066 3.960 -0.000 0.000 0.217 84 G C 1.733 176.615 174.900 -0.031 0.000 1.158 84 G CA 1.618 46.661 45.100 -0.095 0.000 0.771 84 G HN 0.685 nan 8.290 nan 0.000 0.545 85 L N -0.619 120.601 121.223 -0.005 0.000 2.083 85 L HA 0.080 4.420 4.340 -0.000 0.000 0.209 85 L C 2.371 179.265 176.870 0.041 0.000 1.083 85 L CA 1.293 56.151 54.840 0.029 0.000 0.752 85 L CB -0.671 41.389 42.059 0.000 0.000 0.899 85 L HN 0.522 nan 8.230 nan 0.000 0.433 86 W N 0.085 121.301 121.300 -0.141 0.000 2.358 86 W HA -0.229 4.431 4.660 -0.000 0.000 0.303 86 W C 2.532 178.935 176.519 -0.193 0.000 1.208 86 W CA 1.693 58.929 57.345 -0.182 0.000 1.274 86 W CB -0.127 29.154 29.460 -0.297 0.000 1.138 86 W HN 0.191 nan 8.180 nan 0.000 0.515 87 Q N -0.225 119.579 119.800 0.006 0.000 2.096 87 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 87 Q C 2.061 177.861 176.000 -0.335 0.000 0.982 87 Q CA 2.055 57.700 55.803 -0.263 0.000 0.850 87 Q CB -0.405 28.188 28.738 -0.241 0.000 0.901 87 Q HN 0.306 nan 8.270 nan 0.000 0.422 88 I N 0.411 120.862 120.570 -0.200 0.000 2.202 88 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 88 I C 2.253 178.247 176.117 -0.205 0.000 1.091 88 I CA 1.303 62.508 61.300 -0.158 0.000 1.368 88 I CB -1.034 36.926 38.000 -0.067 0.000 1.058 88 I HN 0.259 nan 8.210 nan 0.000 0.410 89 I N 0.799 121.240 120.570 -0.216 0.000 2.335 89 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 89 I C 2.374 178.275 176.117 -0.360 0.000 1.129 89 I CA 1.385 62.540 61.300 -0.241 0.000 1.402 89 I CB -0.547 37.364 38.000 -0.149 0.000 1.069 89 I HN 0.226 nan 8.210 nan 0.000 0.424 90 T N 1.005 115.258 114.554 -0.502 0.000 2.904 90 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 90 T C 1.923 176.395 174.700 -0.381 0.000 1.059 90 T CA 0.868 62.648 62.100 -0.535 0.000 1.137 90 T CB 0.032 68.322 68.868 -0.963 0.000 0.879 90 T HN 0.146 nan 8.240 nan 0.000 0.467 91 I N 0.978 121.345 120.570 -0.339 0.000 2.286 91 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 91 I C 2.591 178.519 176.117 -0.315 0.000 1.104 91 I CA 0.773 61.917 61.300 -0.259 0.000 1.397 91 I CB -1.405 36.499 38.000 -0.160 0.000 1.072 91 I HN 0.326 nan 8.210 nan 0.000 0.417 92 C N 1.029 120.160 119.300 -0.282 0.000 2.440 92 C HA -0.034 4.426 4.460 -0.000 0.000 0.278 92 C C 3.179 177.850 174.990 -0.531 0.000 1.295 92 C CA 0.801 59.656 59.018 -0.272 0.000 1.738 92 C CB -1.175 26.455 27.740 -0.184 0.000 1.987 92 C HN 0.578 nan 8.230 nan 0.000 0.492 93 A N 0.507 122.954 122.820 -0.622 0.000 1.873 93 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 93 A C 2.208 179.035 177.584 -1.262 0.000 1.186 93 A CA 2.464 53.870 52.037 -1.051 0.000 0.616 93 A CB -1.123 17.298 19.000 -0.966 0.000 0.823 93 A HN 0.543 nan 8.150 nan 0.000 0.442 94 T N -0.173 113.982 114.554 -0.666 0.000 2.708 94 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 94 T C 1.971 176.379 174.700 -0.487 0.000 1.037 94 T CA 1.485 63.357 62.100 -0.381 0.000 1.146 94 T CB -0.673 68.088 68.868 -0.179 0.000 0.865 94 T HN 0.580 nan 8.240 nan 0.000 0.435 95 G N 0.971 109.299 108.800 -0.787 0.000 2.422 95 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.218 95 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.218 95 G C 1.783 176.111 174.900 -0.954 0.000 1.146 95 G CA 0.879 45.194 45.100 -1.308 0.000 0.769 95 G HN 0.586 nan 8.290 nan 0.000 0.547 96 A N 0.265 122.655 122.820 -0.717 0.000 1.929 96 A HA 0.239 4.559 4.320 -0.000 0.000 0.216 96 A C 2.106 179.717 177.584 0.045 0.000 1.176 96 A CA 1.119 53.032 52.037 -0.207 0.000 0.628 96 A CB -0.376 18.459 19.000 -0.275 0.000 0.816 96 A HN 0.233 nan 8.150 nan 0.000 0.444 97 F N -0.078 119.824 119.950 -0.081 0.000 2.128 97 F HA -0.072 4.455 4.527 -0.000 0.000 0.295 97 F C 2.509 178.380 175.800 0.118 0.000 1.100 97 F CA 0.701 58.726 58.000 0.042 0.000 1.260 97 F CB -1.214 37.698 39.000 -0.147 0.000 1.009 97 F HN 0.015 nan 8.300 nan 0.000 0.476 98 V N -0.744 119.262 119.914 0.153 0.000 2.343 98 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 98 V C 2.387 178.544 176.094 0.105 0.000 1.051 98 V CA 2.049 64.392 62.300 0.071 0.000 1.036 98 V CB -0.981 30.833 31.823 -0.014 0.000 0.654 98 V HN 0.287 nan 8.190 nan 0.000 0.451 99 S N -1.435 114.364 115.700 0.165 0.000 2.382 99 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 99 S C 1.599 176.363 174.600 0.273 0.000 1.027 99 S CA 1.363 59.709 58.200 0.243 0.000 0.991 99 S CB -0.376 63.069 63.200 0.407 0.000 0.823 99 S HN 0.778 nan 8.310 nan 0.000 0.469 100 W N 2.254 123.671 121.300 0.195 0.000 2.358 100 W HA -0.152 4.508 4.660 -0.000 0.000 0.303 100 W C 2.390 179.040 176.519 0.218 0.000 1.208 100 W CA 1.299 58.776 57.345 0.220 0.000 1.274 100 W CB -0.458 29.173 29.460 0.285 0.000 1.138 100 W HN 0.350 nan 8.180 nan 0.000 0.515 101 A N 0.855 123.952 122.820 0.463 0.000 1.855 101 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 101 A C 2.137 179.748 177.584 0.044 0.000 1.191 101 A CA 1.722 53.958 52.037 0.333 0.000 0.613 101 A CB -1.266 17.905 19.000 0.284 0.000 0.829 101 A HN 0.302 nan 8.150 nan 0.000 0.442 102 L N -0.895 120.250 121.223 -0.131 0.000 2.187 102 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 102 L C 2.761 179.495 176.870 -0.227 0.000 1.100 102 L CA 1.668 56.267 54.840 -0.402 0.000 0.765 102 L CB -0.449 40.912 42.059 -1.163 0.000 0.904 102 L HN 0.510 nan 8.230 nan 0.000 0.437 103 R N 0.536 120.985 120.500 -0.084 0.000 2.090 103 R HA -0.148 4.192 4.340 -0.000 0.000 0.228 103 R C 2.005 178.283 176.300 -0.037 0.000 1.110 103 R CA 1.203 57.324 56.100 0.036 0.000 0.973 103 R CB -0.011 30.256 30.300 -0.055 0.000 0.869 103 R HN 0.385 nan 8.270 nan 0.000 0.440 104 E N -0.123 120.013 120.200 -0.106 0.000 2.150 104 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 104 E C 1.911 178.534 176.600 0.038 0.000 0.985 104 E CA 1.319 57.681 56.400 -0.063 0.000 0.814 104 E CB 0.170 29.854 29.700 -0.026 0.000 0.752 104 E HN 0.181 nan 8.360 nan 0.000 0.466 105 V N 1.579 121.523 119.914 0.050 0.000 2.358 105 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 105 V C 2.036 178.205 176.094 0.125 0.000 1.047 105 V CA 1.728 64.088 62.300 0.100 0.000 1.035 105 V CB -0.424 31.377 31.823 -0.037 0.000 0.658 105 V HN 0.234 nan 8.190 nan 0.000 0.452 106 E N 0.002 120.255 120.200 0.089 0.000 2.077 106 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 106 E C 2.205 178.784 176.600 -0.036 0.000 0.989 106 E CA 1.459 57.911 56.400 0.086 0.000 0.800 106 E CB -0.201 29.607 29.700 0.180 0.000 0.746 106 E HN 0.554 nan 8.360 nan 0.000 0.452 107 I N 0.771 121.288 120.570 -0.089 0.000 2.286 107 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 107 I C 2.450 178.534 176.117 -0.055 0.000 1.115 107 I CA 0.564 61.760 61.300 -0.173 0.000 1.392 107 I CB -0.255 37.664 38.000 -0.135 0.000 1.065 107 I HN 0.235 nan 8.210 nan 0.000 0.418 108 C N 0.778 120.101 119.300 0.038 0.000 2.432 108 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 108 C C 2.905 177.916 174.990 0.035 0.000 1.249 108 C CA 0.784 59.830 59.018 0.046 0.000 1.725 108 C CB -1.148 26.688 27.740 0.161 0.000 2.028 108 C HN 0.442 nan 8.230 nan 0.000 0.477 109 R N 1.103 121.688 120.500 0.142 0.000 2.091 109 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 109 R C 2.219 178.553 176.300 0.057 0.000 1.136 109 R CA 1.533 57.711 56.100 0.130 0.000 0.959 109 R CB -0.421 29.980 30.300 0.168 0.000 0.856 109 R HN 0.566 nan 8.270 nan 0.000 0.437 110 K N 1.159 121.570 120.400 0.018 0.000 2.147 110 K HA -0.083 4.236 4.320 -0.000 0.000 0.205 110 K C 1.665 178.302 176.600 0.061 0.000 1.049 110 K CA 1.077 57.378 56.287 0.024 0.000 0.936 110 K CB 0.099 32.571 32.500 -0.047 0.000 0.722 110 K HN 0.146 nan 8.250 nan 0.000 0.446 111 L N -0.389 120.853 121.223 0.031 0.000 2.567 111 L HA 0.197 4.537 4.340 -0.000 0.000 0.225 111 L C 0.926 177.812 176.870 0.026 0.000 1.119 111 L CA 0.337 55.203 54.840 0.042 0.000 0.871 111 L CB 0.367 42.412 42.059 -0.023 0.000 1.036 111 L HN 0.506 nan 8.230 nan 0.000 0.459 112 G N 1.773 110.574 108.800 0.001 0.000 2.198 112 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.260 112 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.260 112 G C 0.296 175.147 174.900 -0.081 0.000 1.025 112 G CA 0.767 45.851 45.100 -0.026 0.000 0.769 112 G HN 0.496 nan 8.290 nan 0.000 0.507 113 I N -2.324 118.172 120.570 -0.123 0.000 3.062 113 I HA 0.899 5.069 4.170 -0.000 0.000 0.316 113 I C 1.058 177.007 176.117 -0.279 0.000 1.041 113 I CA -0.892 60.322 61.300 -0.144 0.000 1.069 113 I CB 1.112 39.053 38.000 -0.098 0.000 1.300 113 I HN 0.154 nan 8.210 nan 0.000 0.518 114 G N 0.707 109.401 108.800 -0.177 0.000 2.684 114 G HA2 0.164 4.124 3.960 -0.000 0.000 0.255 114 G HA3 0.164 4.124 3.960 -0.000 0.000 0.255 114 G C -0.620 174.126 174.900 -0.255 0.000 1.219 114 G CA -0.272 44.711 45.100 -0.196 0.000 0.901 114 G HN 0.703 nan 8.290 nan 0.000 0.548 115 Y N -0.787 119.518 120.300 0.009 0.000 2.571 115 Y HA 0.187 4.737 4.550 -0.000 0.000 0.275 115 Y C 2.112 178.031 175.900 0.031 0.000 1.179 115 Y CA -0.316 57.788 58.100 0.006 0.000 1.242 115 Y CB -0.277 38.163 38.460 -0.033 0.000 1.126 115 Y HN 0.625 nan 8.280 nan 0.000 0.524 116 H N -0.370 118.783 119.070 0.138 0.000 2.353 116 H HA -0.199 4.357 4.556 -0.000 0.000 0.298 116 H C 2.055 177.532 175.328 0.249 0.000 1.103 116 H CA 2.331 58.471 56.048 0.155 0.000 1.293 116 H CB -0.306 29.489 29.762 0.055 0.000 1.372 116 H HN 0.308 nan 8.280 nan 0.000 0.501 117 I N 0.651 121.408 120.570 0.312 0.000 2.076 117 I HA -0.199 3.971 4.170 -0.000 0.000 0.237 117 I C -0.380 175.918 176.117 0.301 0.000 1.059 117 I CA 1.212 62.663 61.300 0.252 0.000 1.317 117 I CB -1.344 36.757 38.000 0.168 0.000 1.037 117 I HN 0.289 nan 8.210 nan 0.000 0.398 118 P HA -0.233 nan 4.420 nan 0.000 0.218 118 P C 1.786 179.286 177.300 0.333 0.000 1.148 118 P CA 1.663 64.959 63.100 0.327 0.000 0.822 118 P CB -0.262 31.584 31.700 0.243 0.000 0.784 119 F N 1.593 121.661 119.950 0.197 0.000 2.134 119 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 119 F C 2.370 178.341 175.800 0.285 0.000 1.097 119 F CA 1.690 59.805 58.000 0.191 0.000 1.264 119 F CB -0.843 38.236 39.000 0.133 0.000 1.001 119 F HN -0.078 nan 8.300 nan 0.000 0.479 120 A N 0.174 123.182 122.820 0.313 0.000 1.877 120 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 120 A C 2.137 179.870 177.584 0.247 0.000 1.186 120 A CA 1.548 53.691 52.037 0.178 0.000 0.620 120 A CB -1.648 17.459 19.000 0.179 0.000 0.822 120 A HN 0.514 nan 8.150 nan 0.000 0.443 121 F N 1.430 121.448 119.950 0.114 0.000 2.161 121 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 121 F C 2.457 178.301 175.800 0.074 0.000 1.089 121 F CA 0.789 58.846 58.000 0.096 0.000 1.282 121 F CB -0.796 38.280 39.000 0.128 0.000 1.010 121 F HN 0.254 nan 8.300 nan 0.000 0.485 122 A N -0.254 122.526 122.820 -0.067 0.000 1.986 122 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 122 A C 2.131 179.584 177.584 -0.219 0.000 1.171 122 A CA 1.744 53.632 52.037 -0.249 0.000 0.640 122 A CB -1.551 17.313 19.000 -0.225 0.000 0.811 122 A HN 0.395 nan 8.150 nan 0.000 0.451 123 F N 0.025 119.834 119.950 -0.234 0.000 2.171 123 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 123 F C 2.729 178.476 175.800 -0.088 0.000 1.090 123 F CA 0.887 58.799 58.000 -0.146 0.000 1.293 123 F CB -0.544 38.386 39.000 -0.117 0.000 1.013 123 F HN 0.272 nan 8.300 nan 0.000 0.486 124 A N 0.325 123.193 122.820 0.080 0.000 1.877 124 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 124 A C 2.266 179.796 177.584 -0.091 0.000 1.186 124 A CA 1.645 53.700 52.037 0.030 0.000 0.620 124 A CB -1.085 17.974 19.000 0.098 0.000 0.822 124 A HN 0.354 nan 8.150 nan 0.000 0.443 125 I N -0.750 119.640 120.570 -0.299 0.000 2.208 125 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 125 I C 2.136 178.249 176.117 -0.007 0.000 1.097 125 I CA 0.921 62.088 61.300 -0.222 0.000 1.363 125 I CB -0.315 37.471 38.000 -0.356 0.000 1.051 125 I HN 0.208 nan 8.210 nan 0.000 0.413 126 L N 0.607 121.798 121.223 -0.053 0.000 2.265 126 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 126 L C 2.522 179.444 176.870 0.087 0.000 1.117 126 L CA 1.745 56.600 54.840 0.025 0.000 0.782 126 L CB -1.179 40.822 42.059 -0.097 0.000 0.914 126 L HN 0.194 nan 8.230 nan 0.000 0.441 127 A N -1.762 121.109 122.820 0.084 0.000 1.898 127 A HA -0.226 4.094 4.320 -0.000 0.000 0.214 127 A C 2.248 179.929 177.584 0.162 0.000 1.183 127 A CA 1.099 53.210 52.037 0.124 0.000 0.622 127 A CB -0.828 18.255 19.000 0.139 0.000 0.824 127 A HN 0.447 nan 8.150 nan 0.000 0.444 128 Y N 0.266 120.596 120.300 0.050 0.000 2.114 128 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 128 Y C 1.846 177.796 175.900 0.083 0.000 1.143 128 Y CA 1.745 59.908 58.100 0.106 0.000 1.135 128 Y CB -0.463 38.041 38.460 0.074 0.000 0.980 128 Y HN 0.173 nan 8.280 nan 0.000 0.499 129 L N 0.214 121.343 121.223 -0.156 0.000 2.187 129 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 129 L C 2.387 178.942 176.870 -0.526 0.000 1.100 129 L CA 2.260 56.820 54.840 -0.467 0.000 0.765 129 L CB -1.398 40.417 42.059 -0.407 0.000 0.904 129 L HN 0.320 nan 8.230 nan 0.000 0.437 130 T N -0.833 113.653 114.554 -0.113 0.000 2.777 130 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 130 T C 1.967 176.725 174.700 0.096 0.000 1.040 130 T CA 1.150 63.329 62.100 0.132 0.000 1.141 130 T CB -0.119 68.883 68.868 0.224 0.000 0.868 130 T HN 0.227 nan 8.240 nan 0.000 0.444 131 L N 0.342 121.623 121.223 0.095 0.000 2.131 131 L HA 0.039 4.379 4.340 -0.000 0.000 0.206 131 L C 2.391 179.350 176.870 0.148 0.000 1.087 131 L CA 0.779 55.742 54.840 0.206 0.000 0.767 131 L CB -0.301 41.941 42.059 0.306 0.000 0.917 131 L HN 0.126 nan 8.230 nan 0.000 0.441 132 V N -0.949 118.935 119.914 -0.049 0.000 3.354 132 V HA -0.039 4.081 4.120 -0.000 0.000 0.258 132 V C 1.476 177.622 176.094 0.087 0.000 1.159 132 V CA 0.783 63.064 62.300 -0.031 0.000 1.125 132 V CB 0.938 32.519 31.823 -0.403 0.000 0.774 132 V HN 0.280 nan 8.190 nan 0.000 0.464 133 L N -2.117 119.042 121.223 -0.105 0.000 2.920 133 L HA 0.343 4.683 4.340 -0.000 0.000 0.168 133 L C 1.899 178.745 176.870 -0.039 0.000 1.141 133 L CA 1.193 55.993 54.840 -0.067 0.000 0.859 133 L CB -0.503 41.324 42.059 -0.388 0.000 1.398 133 L HN 0.123 nan 8.230 nan 0.000 0.517 134 F N 0.973 120.963 119.950 0.066 0.000 2.126 134 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 134 F C 2.835 178.653 175.800 0.030 0.000 1.096 134 F CA 1.890 59.909 58.000 0.033 0.000 1.255 134 F CB -1.043 37.967 39.000 0.015 0.000 0.997 134 F HN 0.126 nan 8.300 nan 0.000 0.479 135 R N 0.170 120.805 120.500 0.225 0.000 2.062 135 R HA -0.080 4.259 4.340 -0.000 0.000 0.229 135 R C -0.539 175.834 176.300 0.121 0.000 1.128 135 R CA 1.242 57.440 56.100 0.162 0.000 0.960 135 R CB -1.344 29.069 30.300 0.188 0.000 0.855 135 R HN 0.145 nan 8.270 nan 0.000 0.432 136 P HA -0.156 nan 4.420 nan 0.000 0.215 136 P C 1.364 178.630 177.300 -0.056 0.000 1.157 136 P CA 1.183 64.354 63.100 0.118 0.000 0.868 136 P CB 0.028 31.810 31.700 0.136 0.000 0.788 137 V N -0.897 118.928 119.914 -0.148 0.000 2.255 137 V HA -0.288 3.831 4.120 -0.000 0.000 0.247 137 V C 2.428 178.489 176.094 -0.056 0.000 1.051 137 V CA 2.033 64.220 62.300 -0.189 0.000 1.018 137 V CB -1.148 30.616 31.823 -0.099 0.000 0.641 137 V HN 0.103 nan 8.190 nan 0.000 0.445 138 M N -1.359 118.250 119.600 0.015 0.000 2.202 138 M HA -0.225 4.255 4.480 -0.000 0.000 0.262 138 M C 2.135 178.446 176.300 0.019 0.000 1.063 138 M CA 1.933 57.249 55.300 0.026 0.000 1.097 138 M CB -0.326 32.301 32.600 0.044 0.000 1.382 138 M HN 0.312 nan 8.290 nan 0.000 0.413 139 M N -1.323 118.282 119.600 0.009 0.000 2.506 139 M HA 0.084 4.564 4.480 -0.000 0.000 0.260 139 M C 1.283 177.641 176.300 0.096 0.000 1.104 139 M CA 0.983 56.273 55.300 -0.017 0.000 1.112 139 M CB 0.195 32.639 32.600 -0.259 0.000 1.401 139 M HN 0.557 nan 8.290 nan 0.000 0.473 140 G N 0.867 109.703 108.800 0.060 0.000 2.144 140 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.218 140 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.218 140 G C -0.055 174.842 174.900 -0.005 0.000 0.988 140 G CA -0.046 45.069 45.100 0.025 0.000 0.659 140 G HN 0.767 nan 8.290 nan 0.000 0.522 141 A N -1.629 121.200 122.820 0.015 0.000 2.577 141 A HA 0.604 4.924 4.320 -0.000 0.000 0.297 141 A C 0.133 177.647 177.584 -0.117 0.000 1.060 141 A CA 0.112 52.080 52.037 -0.114 0.000 0.697 141 A CB 0.101 19.021 19.000 -0.133 0.000 1.281 141 A HN 0.654 nan 8.150 nan 0.000 0.402 142 W N 1.630 122.939 121.300 0.014 0.000 2.525 142 W HA 0.115 4.775 4.660 -0.000 0.000 0.259 142 W C 2.017 178.398 176.519 -0.231 0.000 1.253 142 W CA 1.008 58.318 57.345 -0.058 0.000 1.262 142 W CB 0.299 29.728 29.460 -0.050 0.000 1.122 142 W HN 0.917 nan 8.180 nan 0.000 0.607 143 G N -0.361 108.402 108.800 -0.061 0.000 2.470 143 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 143 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 143 G C 0.908 175.733 174.900 -0.126 0.000 1.121 143 G CA 0.613 45.600 45.100 -0.189 0.000 0.766 143 G HN 0.278 nan 8.290 nan 0.000 0.553 144 Y N 1.187 121.550 120.300 0.106 0.000 2.571 144 Y HA 0.394 4.944 4.550 -0.000 0.000 0.294 144 Y C 2.104 178.198 175.900 0.324 0.000 1.141 144 Y CA -0.594 57.646 58.100 0.233 0.000 1.308 144 Y CB -0.440 38.139 38.460 0.199 0.000 1.002 144 Y HN 0.260 nan 8.280 nan 0.000 0.551 145 A N 0.557 123.485 122.820 0.180 0.000 2.280 145 A HA 0.437 4.757 4.320 -0.000 0.000 0.268 145 A C -0.188 177.126 177.584 -0.449 0.000 1.111 145 A CA -0.518 51.492 52.037 -0.045 0.000 0.814 145 A CB -0.279 18.643 19.000 -0.131 0.000 1.093 145 A HN 0.266 nan 8.150 nan 0.000 0.498 146 F N -0.531 118.842 119.950 -0.962 0.000 2.399 146 F HA 0.737 5.264 4.527 -0.000 0.000 0.328 146 F C -2.443 172.984 175.800 -0.621 0.000 1.084 146 F CA -3.205 53.980 58.000 -1.358 0.000 1.053 146 F CB 0.526 38.542 39.000 -1.641 0.000 1.209 146 F HN 0.302 nan 8.300 nan 0.000 0.502 147 P HA 0.119 nan 4.420 nan 0.000 0.281 147 P C -1.622 175.606 177.300 -0.120 0.000 1.249 147 P CA -0.192 62.603 63.100 -0.508 0.000 0.810 147 P CB 0.803 32.046 31.700 -0.760 0.000 1.008 148 Y N 0.696 120.955 120.300 -0.068 0.000 2.676 148 Y HA 0.580 5.129 4.550 -0.000 0.000 0.338 148 Y C 1.224 177.099 175.900 -0.041 0.000 1.057 148 Y CA -0.619 57.467 58.100 -0.022 0.000 1.314 148 Y CB 0.174 38.616 38.460 -0.030 0.000 1.164 148 Y HN 0.480 nan 8.280 nan 0.000 0.509 149 G N 1.717 110.603 108.800 0.145 0.000 2.766 149 G HA2 0.361 4.321 3.960 -0.000 0.000 0.297 149 G HA3 0.361 4.321 3.960 -0.000 0.000 0.297 149 G C 0.351 175.361 174.900 0.183 0.000 1.431 149 G CA -0.739 44.438 45.100 0.129 0.000 1.042 149 G HN 0.497 nan 8.290 nan 0.000 0.542 150 I N -0.106 120.521 120.570 0.095 0.000 2.145 150 I HA -0.250 3.920 4.170 -0.000 0.000 0.244 150 I C 1.954 178.010 176.117 -0.102 0.000 1.075 150 I CA 2.002 63.278 61.300 -0.041 0.000 1.332 150 I CB 0.032 37.916 38.000 -0.195 0.000 1.033 150 I HN 0.657 nan 8.210 nan 0.000 0.410 151 W N -0.046 121.388 121.300 0.224 0.000 2.683 151 W HA -0.034 4.626 4.660 -0.000 0.000 0.267 151 W C 2.853 179.470 176.519 0.163 0.000 1.243 151 W CA 0.899 58.337 57.345 0.155 0.000 1.380 151 W CB -0.645 28.882 29.460 0.112 0.000 1.063 151 W HN 0.094 nan 8.180 nan 0.000 0.599 152 T N -1.582 113.202 114.554 0.383 0.000 2.833 152 T HA -0.322 4.028 4.350 -0.000 0.000 0.269 152 T C 1.678 176.571 174.700 0.323 0.000 1.054 152 T CA 1.794 64.076 62.100 0.304 0.000 1.135 152 T CB -0.875 68.094 68.868 0.168 0.000 0.869 152 T HN 0.375 nan 8.240 nan 0.000 0.466 153 H N 1.578 120.768 119.070 0.200 0.000 2.495 153 H HA 0.159 4.715 4.556 -0.000 0.000 0.287 153 H C 2.051 177.540 175.328 0.269 0.000 1.033 153 H CA 0.684 56.886 56.048 0.257 0.000 1.307 153 H CB -0.638 29.267 29.762 0.238 0.000 1.401 153 H HN 0.366 nan 8.280 nan 0.000 0.555 154 L N 0.685 121.803 121.223 -0.176 0.000 2.109 154 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 154 L C 2.095 179.020 176.870 0.092 0.000 1.086 154 L CA 1.138 55.899 54.840 -0.133 0.000 0.760 154 L CB -0.311 41.710 42.059 -0.064 0.000 0.910 154 L HN 0.161 nan 8.230 nan 0.000 0.437 155 D N -0.441 120.074 120.400 0.191 0.000 2.117 155 D HA -0.240 4.400 4.640 -0.000 0.000 0.197 155 D C 1.781 178.203 176.300 0.203 0.000 0.987 155 D CA 1.186 55.305 54.000 0.199 0.000 0.829 155 D CB -0.183 40.759 40.800 0.235 0.000 0.961 155 D HN 0.421 nan 8.370 nan 0.000 0.460 156 W N 1.689 123.054 121.300 0.108 0.000 2.358 156 W HA -0.204 4.456 4.660 -0.000 0.000 0.303 156 W C 2.055 178.604 176.519 0.050 0.000 1.208 156 W CA 1.130 58.545 57.345 0.117 0.000 1.274 156 W CB -0.259 29.313 29.460 0.187 0.000 1.138 156 W HN -0.249 nan 8.180 nan 0.000 0.515 157 V N -0.071 119.906 119.914 0.105 0.000 2.358 157 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 157 V C 2.466 178.388 176.094 -0.287 0.000 1.047 157 V CA 2.140 64.344 62.300 -0.161 0.000 1.035 157 V CB -1.324 30.486 31.823 -0.021 0.000 0.658 157 V HN 0.292 nan 8.190 nan 0.000 0.452 158 S N 0.317 115.941 115.700 -0.127 0.000 2.343 158 S HA -0.197 4.273 4.470 -0.000 0.000 0.219 158 S C 1.960 176.520 174.600 -0.067 0.000 1.033 158 S CA 1.786 59.934 58.200 -0.087 0.000 1.014 158 S CB -0.434 62.814 63.200 0.081 0.000 0.915 158 S HN 0.659 nan 8.310 nan 0.000 0.435 159 N N 0.831 119.507 118.700 -0.041 0.000 2.120 159 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 159 N C 1.797 177.216 175.510 -0.152 0.000 1.024 159 N CA 1.742 54.775 53.050 -0.029 0.000 0.852 159 N CB -1.170 37.309 38.487 -0.013 0.000 1.003 159 N HN 0.431 nan 8.380 nan 0.000 0.424 160 T N 0.303 114.614 114.554 -0.404 0.000 2.708 160 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 160 T C 1.967 176.492 174.700 -0.292 0.000 1.037 160 T CA 1.484 63.305 62.100 -0.465 0.000 1.146 160 T CB -0.711 67.533 68.868 -1.039 0.000 0.865 160 T HN 0.396 nan 8.240 nan 0.000 0.435 161 G N 0.160 108.662 108.800 -0.496 0.000 2.433 161 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 161 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 161 G C 1.159 176.014 174.900 -0.075 0.000 1.186 161 G CA 0.459 45.234 45.100 -0.542 0.000 0.779 161 G HN 0.468 nan 8.290 nan 0.000 0.543 162 Y N 1.475 121.773 120.300 -0.002 0.000 2.574 162 Y HA 0.011 4.561 4.550 -0.000 0.000 0.294 162 Y C 3.049 178.960 175.900 0.018 0.000 1.142 162 Y CA 0.981 59.108 58.100 0.045 0.000 1.314 162 Y CB -0.590 37.870 38.460 -0.000 0.000 0.991 162 Y HN 0.108 nan 8.280 nan 0.000 0.555 163 T N -1.220 113.372 114.554 0.064 0.000 3.007 163 T HA -0.161 4.189 4.350 -0.000 0.000 0.270 163 T C 0.333 174.772 174.700 -0.435 0.000 1.107 163 T CA 1.276 63.235 62.100 -0.234 0.000 1.118 163 T CB -0.351 68.256 68.868 -0.436 0.000 0.889 163 T HN 0.378 nan 8.240 nan 0.000 0.506 164 Y N 0.225 120.674 120.300 0.248 0.000 2.706 164 Y HA 0.476 5.026 4.550 -0.000 0.000 0.255 164 Y C 1.471 177.595 175.900 0.373 0.000 1.163 164 Y CA -0.391 57.899 58.100 0.316 0.000 1.174 164 Y CB 0.223 38.964 38.460 0.469 0.000 1.200 164 Y HN 0.266 nan 8.280 nan 0.000 0.544 165 G N 1.310 110.347 108.800 0.395 0.000 2.498 165 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.251 165 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.251 165 G C -0.558 174.615 174.900 0.454 0.000 1.170 165 G CA -0.325 45.008 45.100 0.388 0.000 0.944 165 G HN 0.329 nan 8.290 nan 0.000 0.567 166 N N 1.009 119.968 118.700 0.432 0.000 2.406 166 N HA 0.423 5.163 4.740 -0.000 0.000 0.251 166 N C 0.891 176.606 175.510 0.341 0.000 1.069 166 N CA -0.455 52.790 53.050 0.325 0.000 0.947 166 N CB 0.358 39.064 38.487 0.366 0.000 1.111 166 N HN 0.413 nan 8.380 nan 0.000 0.497 167 F N 3.256 123.169 119.950 -0.060 0.000 2.373 167 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 167 F C 1.720 177.378 175.800 -0.237 0.000 1.080 167 F CA 1.184 59.093 58.000 -0.152 0.000 1.417 167 F CB -0.200 38.570 39.000 -0.384 0.000 1.070 167 F HN 0.747 nan 8.300 nan 0.000 0.546 168 H N -2.687 116.339 119.070 -0.074 0.000 2.431 168 H HA -0.266 4.290 4.556 -0.000 0.000 0.297 168 H C 1.603 176.760 175.328 -0.285 0.000 1.115 168 H CA 1.575 57.528 56.048 -0.159 0.000 1.277 168 H CB -0.279 29.348 29.762 -0.226 0.000 1.372 168 H HN 0.262 nan 8.280 nan 0.000 0.516 169 Y N 0.554 120.894 120.300 0.066 0.000 2.616 169 Y HA -0.089 4.461 4.550 -0.000 0.000 0.296 169 Y C 1.212 177.073 175.900 -0.065 0.000 1.154 169 Y CA 0.045 58.238 58.100 0.156 0.000 1.325 169 Y CB -0.149 38.518 38.460 0.345 0.000 1.007 169 Y HN 0.175 nan 8.280 nan 0.000 0.542 170 N N 2.628 120.899 118.700 -0.716 0.000 2.427 170 N HA -0.031 4.709 4.740 -0.000 0.000 0.269 170 N C -1.662 173.318 175.510 -0.883 0.000 1.235 170 N CA -1.386 50.631 53.050 -1.721 0.000 0.934 170 N CB 1.001 38.132 38.487 -2.260 0.000 1.121 170 N HN 0.069 nan 8.380 nan 0.000 0.480 171 P HA -0.172 nan 4.420 nan 0.000 0.215 171 P C 0.829 177.889 177.300 -0.400 0.000 1.153 171 P CA 1.356 64.160 63.100 -0.493 0.000 0.853 171 P CB 0.153 31.316 31.700 -0.894 0.000 0.788 172 A N -0.457 122.067 122.820 -0.493 0.000 1.969 172 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 172 A C 2.440 179.934 177.584 -0.151 0.000 1.169 172 A CA 1.305 53.205 52.037 -0.229 0.000 0.635 172 A CB -1.909 16.998 19.000 -0.155 0.000 0.810 172 A HN 0.252 nan 8.150 nan 0.000 0.445 173 H N -0.426 118.428 119.070 -0.360 0.000 2.389 173 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 173 H C 1.958 177.173 175.328 -0.188 0.000 1.081 173 H CA 1.896 57.801 56.048 -0.238 0.000 1.345 173 H CB -0.091 29.444 29.762 -0.378 0.000 1.393 173 H HN 0.486 nan 8.280 nan 0.000 0.520 174 M N -0.006 119.493 119.600 -0.168 0.000 2.086 174 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 174 M C 2.581 178.725 176.300 -0.260 0.000 1.067 174 M CA 1.440 56.620 55.300 -0.201 0.000 1.116 174 M CB -0.196 32.327 32.600 -0.129 0.000 1.348 174 M HN 0.199 nan 8.290 nan 0.000 0.407 175 I N 0.255 120.652 120.570 -0.288 0.000 2.226 175 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 175 I C 2.767 178.741 176.117 -0.238 0.000 1.100 175 I CA 1.202 62.258 61.300 -0.406 0.000 1.374 175 I CB -0.644 36.921 38.000 -0.725 0.000 1.057 175 I HN 0.265 nan 8.210 nan 0.000 0.413 176 A N 1.167 123.930 122.820 -0.095 0.000 1.883 176 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 176 A C 2.320 179.940 177.584 0.060 0.000 1.186 176 A CA 1.599 53.709 52.037 0.121 0.000 0.624 176 A CB -0.865 18.225 19.000 0.151 0.000 0.822 176 A HN 0.376 nan 8.150 nan 0.000 0.444 177 I N -0.235 120.229 120.570 -0.176 0.000 2.208 177 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 177 I C 2.710 178.541 176.117 -0.477 0.000 1.097 177 I CA 1.475 62.540 61.300 -0.391 0.000 1.363 177 I CB -0.312 37.323 38.000 -0.608 0.000 1.051 177 I HN 0.250 nan 8.210 nan 0.000 0.413 178 S N 0.592 116.078 115.700 -0.356 0.000 2.359 178 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 178 S C 1.839 176.307 174.600 -0.220 0.000 1.035 178 S CA 1.548 59.568 58.200 -0.300 0.000 1.018 178 S CB -0.403 62.558 63.200 -0.399 0.000 0.876 178 S HN 0.262 nan 8.310 nan 0.000 0.448 179 F N 0.630 120.494 119.950 -0.143 0.000 2.134 179 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 179 F C 1.900 177.618 175.800 -0.138 0.000 1.097 179 F CA 0.654 58.570 58.000 -0.139 0.000 1.264 179 F CB -0.762 38.133 39.000 -0.176 0.000 1.001 179 F HN 0.137 nan 8.300 nan 0.000 0.479 180 F N -1.011 118.988 119.950 0.082 0.000 2.134 180 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 180 F C 2.268 178.182 175.800 0.190 0.000 1.097 180 F CA 1.200 59.239 58.000 0.066 0.000 1.264 180 F CB -0.960 38.005 39.000 -0.059 0.000 1.001 180 F HN -0.129 nan 8.300 nan 0.000 0.479 181 F N 0.186 120.255 119.950 0.199 0.000 2.084 181 F HA -0.149 4.378 4.527 -0.000 0.000 0.296 181 F C 2.638 178.479 175.800 0.069 0.000 1.111 181 F CA 1.532 59.591 58.000 0.099 0.000 1.224 181 F CB -1.858 37.163 39.000 0.035 0.000 0.991 181 F HN -0.133 nan 8.300 nan 0.000 0.471 182 T N -0.208 114.492 114.554 0.242 0.000 2.759 182 T HA -0.240 4.110 4.350 -0.000 0.000 0.269 182 T C 1.764 176.547 174.700 0.138 0.000 1.042 182 T CA 1.621 63.803 62.100 0.137 0.000 1.140 182 T CB -0.568 68.335 68.868 0.058 0.000 0.864 182 T HN 0.209 nan 8.240 nan 0.000 0.455 183 N N 1.388 120.183 118.700 0.159 0.000 2.084 183 N HA -0.066 4.674 4.740 -0.000 0.000 0.190 183 N C 1.966 177.553 175.510 0.129 0.000 1.030 183 N CA 1.457 54.581 53.050 0.125 0.000 0.849 183 N CB -0.427 38.123 38.487 0.104 0.000 1.012 183 N HN 0.338 nan 8.380 nan 0.000 0.423 184 A N 0.260 123.184 122.820 0.174 0.000 1.933 184 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 184 A C 2.109 179.758 177.584 0.108 0.000 1.175 184 A CA 1.367 53.492 52.037 0.147 0.000 0.628 184 A CB -0.891 18.213 19.000 0.173 0.000 0.814 184 A HN 0.449 nan 8.150 nan 0.000 0.444 185 L N -0.138 121.150 121.223 0.109 0.000 2.017 185 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 185 L C 2.548 179.473 176.870 0.092 0.000 1.073 185 L CA 2.417 57.311 54.840 0.090 0.000 0.745 185 L CB -1.118 40.994 42.059 0.088 0.000 0.894 185 L HN 0.301 nan 8.230 nan 0.000 0.432 186 A N -0.478 122.391 122.820 0.082 0.000 1.902 186 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 186 A C 2.275 179.896 177.584 0.062 0.000 1.181 186 A CA 1.851 53.920 52.037 0.054 0.000 0.623 186 A CB -1.084 17.929 19.000 0.023 0.000 0.818 186 A HN 0.528 nan 8.150 nan 0.000 0.443 187 L N -0.171 121.094 121.223 0.071 0.000 2.042 187 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 187 L C 2.648 179.571 176.870 0.088 0.000 1.076 187 L CA 2.263 57.153 54.840 0.084 0.000 0.749 187 L CB -0.720 41.389 42.059 0.082 0.000 0.893 187 L HN 0.342 nan 8.230 nan 0.000 0.432 188 A N -1.042 121.826 122.820 0.080 0.000 1.930 188 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 188 A C 2.126 179.760 177.584 0.083 0.000 1.175 188 A CA 1.672 53.751 52.037 0.070 0.000 0.627 188 A CB -0.750 18.290 19.000 0.067 0.000 0.815 188 A HN 0.409 nan 8.150 nan 0.000 0.443 189 L N -0.833 120.460 121.223 0.116 0.000 2.005 189 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 189 L C 2.378 179.317 176.870 0.114 0.000 1.072 189 L CA 2.429 57.369 54.840 0.166 0.000 0.744 189 L CB -1.453 40.720 42.059 0.189 0.000 0.895 189 L HN 0.669 nan 8.230 nan 0.000 0.433 190 H N -0.712 118.338 119.070 -0.034 0.000 2.319 190 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 190 H C 2.064 177.367 175.328 -0.040 0.000 1.092 190 H CA 1.783 57.781 56.048 -0.083 0.000 1.302 190 H CB -0.488 29.183 29.762 -0.150 0.000 1.373 190 H HN 0.289 nan 8.280 nan 0.000 0.497 191 G N -0.074 108.652 108.800 -0.123 0.000 2.446 191 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 191 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 191 G C 1.942 176.758 174.900 -0.139 0.000 1.168 191 G CA 1.315 46.320 45.100 -0.159 0.000 0.771 191 G HN 0.636 nan 8.290 nan 0.000 0.551 192 A N 0.158 122.938 122.820 -0.067 0.000 1.902 192 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 192 A C 2.365 179.888 177.584 -0.102 0.000 1.181 192 A CA 1.687 53.688 52.037 -0.060 0.000 0.623 192 A CB -0.456 18.541 19.000 -0.005 0.000 0.818 192 A HN 0.396 nan 8.150 nan 0.000 0.443 193 L N -0.002 121.176 121.223 -0.076 0.000 1.994 193 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 193 L C 2.481 179.272 176.870 -0.132 0.000 1.071 193 L CA 1.978 56.764 54.840 -0.089 0.000 0.745 193 L CB -0.691 41.396 42.059 0.047 0.000 0.892 193 L HN 0.173 nan 8.230 nan 0.000 0.431 194 V N -0.320 119.483 119.914 -0.185 0.000 2.287 194 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 194 V C 2.597 178.614 176.094 -0.129 0.000 1.053 194 V CA 2.102 64.303 62.300 -0.165 0.000 1.027 194 V CB -0.611 31.060 31.823 -0.253 0.000 0.646 194 V HN 0.432 nan 8.190 nan 0.000 0.447 195 L N 0.813 121.955 121.223 -0.134 0.000 2.083 195 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 195 L C 2.727 179.533 176.870 -0.107 0.000 1.083 195 L CA 1.890 56.668 54.840 -0.103 0.000 0.752 195 L CB -0.750 41.255 42.059 -0.089 0.000 0.899 195 L HN 0.583 nan 8.230 nan 0.000 0.433 196 S N -0.184 115.436 115.700 -0.135 0.000 2.423 196 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 196 S C 2.002 176.512 174.600 -0.149 0.000 1.014 196 S CA 0.813 58.918 58.200 -0.159 0.000 0.965 196 S CB -0.191 62.859 63.200 -0.249 0.000 0.785 196 S HN 0.356 nan 8.310 nan 0.000 0.495 197 A N 1.312 124.052 122.820 -0.133 0.000 1.943 197 A HA 0.657 4.977 4.320 -0.000 0.000 0.213 197 A C 2.367 179.887 177.584 -0.107 0.000 1.181 197 A CA 0.917 52.883 52.037 -0.119 0.000 0.653 197 A CB -1.025 17.927 19.000 -0.078 0.000 0.833 197 A HN 0.807 nan 8.150 nan 0.000 0.451 198 A N -0.431 122.336 122.820 -0.088 0.000 2.072 198 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 198 A C 0.785 178.327 177.584 -0.069 0.000 1.156 198 A CA 0.509 52.503 52.037 -0.072 0.000 0.701 198 A CB -0.104 18.860 19.000 -0.060 0.000 0.816 198 A HN 0.452 nan 8.150 nan 0.000 0.458 199 N N 1.036 119.691 118.700 -0.076 0.000 2.813 199 N HA 0.220 4.960 4.740 -0.000 0.000 0.282 199 N C -2.940 172.526 175.510 -0.074 0.000 1.748 199 N CA -0.819 52.191 53.050 -0.066 0.000 0.860 199 N CB 1.306 39.759 38.487 -0.057 0.000 1.204 199 N HN 0.361 nan 8.380 nan 0.000 0.490 200 P HA 0.069 nan 4.420 nan 0.000 0.282 200 P C -0.116 177.148 177.300 -0.059 0.000 1.286 200 P CA -0.147 62.904 63.100 -0.082 0.000 0.777 200 P CB 1.127 32.768 31.700 -0.098 0.000 1.184 201 E N -0.099 120.071 120.200 -0.049 0.000 2.452 201 E HA -0.043 4.307 4.350 -0.000 0.000 0.261 201 E C 0.496 177.077 176.600 -0.031 0.000 0.987 201 E CA 0.115 56.494 56.400 -0.034 0.000 0.926 201 E CB 0.135 29.821 29.700 -0.024 0.000 0.934 201 E HN 0.266 nan 8.360 nan 0.000 0.452 202 K N 1.474 121.859 120.400 -0.026 0.000 2.513 202 K HA -0.190 4.130 4.320 -0.000 0.000 0.275 202 K C 0.883 177.471 176.600 -0.020 0.000 1.025 202 K CA 1.202 57.476 56.287 -0.022 0.000 1.125 202 K CB -0.191 32.299 32.500 -0.017 0.000 0.843 202 K HN 0.804 nan 8.250 nan 0.000 0.486 203 G N 3.101 111.888 108.800 -0.020 0.000 2.213 203 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.236 203 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.236 203 G C -0.104 174.784 174.900 -0.020 0.000 0.991 203 G CA 0.273 45.363 45.100 -0.017 0.000 0.629 203 G HN 0.594 nan 8.290 nan 0.000 0.517 204 K N 0.868 121.252 120.400 -0.027 0.000 2.090 204 K HA 0.518 4.838 4.320 -0.000 0.000 0.249 204 K C 0.306 176.881 176.600 -0.042 0.000 0.995 204 K CA -0.547 55.721 56.287 -0.033 0.000 0.914 204 K CB 0.931 33.407 32.500 -0.039 0.000 1.057 204 K HN 0.408 nan 8.250 nan 0.000 0.462 205 E N 1.111 121.283 120.200 -0.046 0.000 2.349 205 E HA 0.097 4.447 4.350 -0.000 0.000 0.265 205 E C -0.218 176.331 176.600 -0.084 0.000 1.064 205 E CA -0.318 56.052 56.400 -0.052 0.000 0.886 205 E CB 0.671 30.349 29.700 -0.038 0.000 1.036 205 E HN 0.275 nan 8.360 nan 0.000 0.413 206 M N 2.215 121.769 119.600 -0.076 0.000 2.261 206 M HA -0.030 4.450 4.480 -0.000 0.000 0.350 206 M C 0.331 176.540 176.300 -0.152 0.000 1.343 206 M CA 0.390 55.633 55.300 -0.095 0.000 1.003 206 M CB 0.171 32.733 32.600 -0.063 0.000 1.848 206 M HN 0.274 nan 8.290 nan 0.000 0.456 207 R N 1.449 121.811 120.500 -0.230 0.000 2.726 207 R HA 0.347 4.687 4.340 -0.000 0.000 0.272 207 R C 0.309 176.506 176.300 -0.172 0.000 1.097 207 R CA -0.077 55.757 56.100 -0.444 0.000 1.198 207 R CB 0.483 30.498 30.300 -0.475 0.000 1.114 207 R HN 0.766 nan 8.270 nan 0.000 0.550 208 T N -2.728 111.841 114.554 0.026 0.000 2.905 208 T HA 0.451 4.801 4.350 -0.000 0.000 0.283 208 T C -1.970 172.837 174.700 0.179 0.000 1.031 208 T CA -1.886 60.311 62.100 0.161 0.000 1.002 208 T CB 1.707 70.710 68.868 0.225 0.000 1.200 208 T HN 0.232 nan 8.240 nan 0.000 0.560 209 P HA 0.004 nan 4.420 nan 0.000 0.220 209 P C 0.554 177.911 177.300 0.096 0.000 1.148 209 P CA 0.930 64.082 63.100 0.087 0.000 0.803 209 P CB -0.117 31.616 31.700 0.055 0.000 0.782 210 D N -1.751 118.704 120.400 0.091 0.000 2.144 210 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 210 D C 1.660 177.960 176.300 0.001 0.000 0.984 210 D CA 1.317 55.327 54.000 0.015 0.000 0.834 210 D CB -0.957 39.811 40.800 -0.052 0.000 0.955 210 D HN 0.358 nan 8.370 nan 0.000 0.465 211 H N 0.345 119.443 119.070 0.048 0.000 2.423 211 H HA 0.044 4.600 4.556 -0.000 0.000 0.297 211 H C 1.806 177.204 175.328 0.116 0.000 1.075 211 H CA 1.060 57.149 56.048 0.069 0.000 1.342 211 H CB 0.084 29.871 29.762 0.041 0.000 1.395 211 H HN 0.269 nan 8.280 nan 0.000 0.530 212 E N 0.228 120.558 120.200 0.217 0.000 2.046 212 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 212 E C 1.433 178.173 176.600 0.233 0.000 0.982 212 E CA 0.991 57.517 56.400 0.210 0.000 0.800 212 E CB 0.118 29.895 29.700 0.129 0.000 0.756 212 E HN 0.497 nan 8.360 nan 0.000 0.449 213 D N 0.334 120.813 120.400 0.131 0.000 2.117 213 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 213 D C 1.966 178.330 176.300 0.105 0.000 0.987 213 D CA 1.260 55.308 54.000 0.081 0.000 0.829 213 D CB -0.214 40.597 40.800 0.018 0.000 0.961 213 D HN 0.101 nan 8.370 nan 0.000 0.460 214 T N 0.693 115.309 114.554 0.102 0.000 2.737 214 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 214 T C 1.708 176.476 174.700 0.113 0.000 1.038 214 T CA 0.584 62.729 62.100 0.075 0.000 1.144 214 T CB -0.458 68.430 68.868 0.032 0.000 0.866 214 T HN 0.116 nan 8.240 nan 0.000 0.434 215 F N 1.082 121.072 119.950 0.067 0.000 2.069 215 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 215 F C 1.801 177.599 175.800 -0.002 0.000 1.113 215 F CA 1.257 59.282 58.000 0.043 0.000 1.214 215 F CB -0.529 38.522 39.000 0.084 0.000 0.978 215 F HN 0.095 nan 8.300 nan 0.000 0.474 216 F N 0.225 120.160 119.950 -0.026 0.000 2.259 216 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 216 F C 2.566 178.278 175.800 -0.148 0.000 1.088 216 F CA 1.249 59.164 58.000 -0.142 0.000 1.358 216 F CB -0.453 38.551 39.000 0.005 0.000 1.040 216 F HN -0.180 nan 8.300 nan 0.000 0.505 217 R N 0.493 121.020 120.500 0.045 0.000 2.081 217 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 217 R C 1.898 178.161 176.300 -0.060 0.000 1.131 217 R CA 1.740 57.847 56.100 0.012 0.000 0.960 217 R CB -0.508 29.801 30.300 0.015 0.000 0.856 217 R HN 0.086 nan 8.270 nan 0.000 0.436 218 D N -0.227 120.099 120.400 -0.123 0.000 2.144 218 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 218 D C 1.712 177.867 176.300 -0.241 0.000 0.984 218 D CA 0.866 54.770 54.000 -0.160 0.000 0.834 218 D CB -0.092 40.608 40.800 -0.166 0.000 0.955 218 D HN 0.103 nan 8.370 nan 0.000 0.465 219 L N 0.296 121.266 121.223 -0.421 0.000 2.023 219 L HA -0.096 4.243 4.340 -0.000 0.000 0.205 219 L C 1.923 178.626 176.870 -0.278 0.000 1.073 219 L CA 1.400 55.951 54.840 -0.483 0.000 0.745 219 L CB -0.049 41.459 42.059 -0.918 0.000 0.900 219 L HN 0.068 nan 8.230 nan 0.000 0.435 220 V N -4.492 115.313 119.914 -0.181 0.000 3.398 220 V HA 0.589 4.709 4.120 -0.000 0.000 0.298 220 V C 1.115 177.238 176.094 0.048 0.000 1.496 220 V CA 0.243 62.523 62.300 -0.034 0.000 1.044 220 V CB -0.167 31.690 31.823 0.056 0.000 0.880 220 V HN 0.531 nan 8.190 nan 0.000 0.443 221 G N -0.114 108.709 108.800 0.039 0.000 2.143 221 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.249 221 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.249 221 G C -0.372 174.647 174.900 0.198 0.000 0.981 221 G CA 0.711 45.860 45.100 0.082 0.000 0.665 221 G HN 1.446 nan 8.290 nan 0.000 0.528 222 Y N -0.177 120.162 120.300 0.065 0.000 2.521 222 Y HA 0.606 5.156 4.550 -0.000 0.000 0.332 222 Y C -0.863 175.117 175.900 0.133 0.000 1.121 222 Y CA -0.773 57.375 58.100 0.079 0.000 1.037 222 Y CB 1.664 40.160 38.460 0.061 0.000 1.330 222 Y HN 0.640 nan 8.280 nan 0.000 0.452 223 S N 6.203 121.380 115.700 -0.872 0.000 2.594 223 S HA 0.438 4.908 4.470 -0.000 0.000 0.296 223 S C 0.129 174.103 174.600 -1.043 0.000 1.124 223 S CA -0.642 57.175 58.200 -0.639 0.000 1.011 223 S CB 1.029 64.079 63.200 -0.251 0.000 1.016 223 S HN 0.870 nan 8.310 nan 0.000 0.485 224 I N 4.172 124.348 120.570 -0.655 0.000 2.716 224 I HA 0.301 4.471 4.170 -0.000 0.000 0.259 224 I C 0.925 176.925 176.117 -0.196 0.000 1.172 224 I CA 1.356 62.441 61.300 -0.357 0.000 1.478 224 I CB -0.164 37.772 38.000 -0.107 0.000 1.104 224 I HN 1.033 nan 8.210 nan 0.000 0.439 225 G N -0.188 108.499 108.800 -0.188 0.000 2.629 225 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.686 225 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.686 225 G C 0.461 175.329 174.900 -0.054 0.000 1.232 225 G CA -0.106 44.939 45.100 -0.093 0.000 0.803 225 G HN 0.266 nan 8.290 nan 0.000 0.638 226 T N -0.963 113.591 114.554 0.002 0.000 2.833 226 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 226 T C 2.421 177.200 174.700 0.132 0.000 1.054 226 T CA 2.270 64.413 62.100 0.072 0.000 1.135 226 T CB -0.072 68.854 68.868 0.096 0.000 0.869 226 T HN 1.350 nan 8.240 nan 0.000 0.466 227 L N 1.872 123.131 121.223 0.059 0.000 2.068 227 L HA 0.405 4.745 4.340 -0.000 0.000 0.204 227 L C 2.715 179.606 176.870 0.036 0.000 1.076 227 L CA 1.931 56.802 54.840 0.053 0.000 0.753 227 L CB -1.252 40.809 42.059 0.003 0.000 0.910 227 L HN 0.330 nan 8.230 nan 0.000 0.439 228 G N -0.139 108.658 108.800 -0.006 0.000 2.440 228 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 228 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 228 G C 1.616 176.467 174.900 -0.081 0.000 1.154 228 G CA 1.010 46.093 45.100 -0.027 0.000 0.767 228 G HN 0.426 nan 8.290 nan 0.000 0.552 229 I N 0.668 121.140 120.570 -0.163 0.000 2.264 229 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 229 I C 2.430 178.292 176.117 -0.426 0.000 1.111 229 I CA 1.481 62.584 61.300 -0.328 0.000 1.382 229 I CB -0.428 37.281 38.000 -0.486 0.000 1.060 229 I HN 0.303 nan 8.210 nan 0.000 0.418 230 H N -0.720 118.196 119.070 -0.256 0.000 2.395 230 H HA -0.008 4.548 4.556 -0.000 0.000 0.299 230 H C 2.365 177.607 175.328 -0.143 0.000 1.070 230 H CA 1.447 57.359 56.048 -0.226 0.000 1.356 230 H CB -0.138 29.507 29.762 -0.194 0.000 1.401 230 H HN 0.190 nan 8.280 nan 0.000 0.524 231 R N 0.106 120.599 120.500 -0.012 0.000 2.081 231 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 231 R C 1.999 178.277 176.300 -0.037 0.000 1.131 231 R CA 0.888 56.975 56.100 -0.021 0.000 0.960 231 R CB -0.320 29.971 30.300 -0.014 0.000 0.856 231 R HN 0.223 nan 8.270 nan 0.000 0.436 232 L N -0.215 120.975 121.223 -0.056 0.000 2.017 232 L HA 0.018 4.357 4.340 -0.000 0.000 0.208 232 L C 2.091 178.931 176.870 -0.049 0.000 1.073 232 L CA 2.327 57.142 54.840 -0.042 0.000 0.745 232 L CB -1.087 40.943 42.059 -0.048 0.000 0.894 232 L HN 0.255 nan 8.230 nan 0.000 0.432 233 G N -0.351 108.396 108.800 -0.089 0.000 2.440 233 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 233 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 233 G C 1.583 176.452 174.900 -0.052 0.000 1.154 233 G CA 1.098 46.156 45.100 -0.071 0.000 0.767 233 G HN 0.418 nan 8.290 nan 0.000 0.552 234 L N 0.333 121.526 121.223 -0.050 0.000 2.056 234 L HA 0.131 4.471 4.340 -0.000 0.000 0.207 234 L C 2.409 179.211 176.870 -0.113 0.000 1.078 234 L CA 1.233 56.039 54.840 -0.057 0.000 0.749 234 L CB -0.412 41.635 42.059 -0.020 0.000 0.901 234 L HN 0.190 nan 8.230 nan 0.000 0.433 235 L N -0.859 120.306 121.223 -0.097 0.000 2.027 235 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 235 L C 2.420 179.175 176.870 -0.190 0.000 1.074 235 L CA 1.942 56.701 54.840 -0.135 0.000 0.745 235 L CB -0.622 41.397 42.059 -0.066 0.000 0.898 235 L HN 0.365 nan 8.230 nan 0.000 0.433 236 L N -0.529 120.640 121.223 -0.089 0.000 2.046 236 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 236 L C 2.641 179.403 176.870 -0.180 0.000 1.077 236 L CA 1.271 56.092 54.840 -0.032 0.000 0.747 236 L CB -0.691 41.433 42.059 0.109 0.000 0.896 236 L HN 0.214 nan 8.230 nan 0.000 0.432 237 S N 0.086 115.689 115.700 -0.162 0.000 2.348 237 S HA -0.150 4.320 4.470 -0.000 0.000 0.221 237 S C 1.880 176.317 174.600 -0.272 0.000 1.033 237 S CA 1.247 59.331 58.200 -0.193 0.000 1.010 237 S CB -0.282 62.858 63.200 -0.100 0.000 0.891 237 S HN 0.147 nan 8.310 nan 0.000 0.442 238 L N 1.646 122.674 121.223 -0.325 0.000 2.083 238 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 238 L C 2.460 179.148 176.870 -0.302 0.000 1.083 238 L CA 1.432 55.995 54.840 -0.461 0.000 0.752 238 L CB -1.288 40.240 42.059 -0.885 0.000 0.899 238 L HN 0.193 nan 8.230 nan 0.000 0.433 239 S N -0.615 114.822 115.700 -0.438 0.000 2.383 239 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 239 S C 2.176 176.571 174.600 -0.342 0.000 1.026 239 S CA 0.958 58.826 58.200 -0.554 0.000 0.981 239 S CB -0.313 62.041 63.200 -1.411 0.000 0.818 239 S HN 0.499 nan 8.310 nan 0.000 0.472 240 A N 1.176 123.739 122.820 -0.429 0.000 1.877 240 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 240 A C 2.326 179.792 177.584 -0.198 0.000 1.186 240 A CA 1.595 53.381 52.037 -0.418 0.000 0.620 240 A CB -0.901 17.382 19.000 -1.195 0.000 0.822 240 A HN 0.347 nan 8.150 nan 0.000 0.443 241 V N -1.153 118.689 119.914 -0.119 0.000 2.358 241 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 241 V C 2.266 178.455 176.094 0.158 0.000 1.047 241 V CA 1.919 64.287 62.300 0.115 0.000 1.035 241 V CB -0.979 30.945 31.823 0.168 0.000 0.658 241 V HN 0.633 nan 8.190 nan 0.000 0.452 242 F N 0.760 120.730 119.950 0.034 0.000 2.069 242 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 242 F C 1.985 177.694 175.800 -0.152 0.000 1.113 242 F CA 1.851 59.816 58.000 -0.058 0.000 1.214 242 F CB -0.478 38.426 39.000 -0.159 0.000 0.978 242 F HN 0.155 nan 8.300 nan 0.000 0.474 243 F N 0.247 120.162 119.950 -0.058 0.000 2.407 243 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 243 F C 2.585 178.331 175.800 -0.090 0.000 1.097 243 F CA 1.225 59.149 58.000 -0.127 0.000 1.422 243 F CB -0.977 38.075 39.000 0.086 0.000 1.067 243 F HN -0.065 nan 8.300 nan 0.000 0.539 244 S N 0.026 115.819 115.700 0.155 0.000 2.345 244 S HA -0.177 4.293 4.470 -0.000 0.000 0.220 244 S C 2.449 177.104 174.600 0.092 0.000 1.031 244 S CA 1.133 59.442 58.200 0.181 0.000 0.996 244 S CB -0.750 62.604 63.200 0.258 0.000 0.882 244 S HN 0.359 nan 8.310 nan 0.000 0.445 245 A N 1.267 124.090 122.820 0.005 0.000 1.940 245 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 245 A C 2.132 179.653 177.584 -0.105 0.000 1.176 245 A CA 1.502 53.522 52.037 -0.029 0.000 0.631 245 A CB -0.707 18.249 19.000 -0.074 0.000 0.814 245 A HN 0.419 nan 8.150 nan 0.000 0.446 246 L N 0.501 121.559 121.223 -0.275 0.000 2.056 246 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 246 L C 2.693 179.503 176.870 -0.099 0.000 1.078 246 L CA 2.412 57.089 54.840 -0.271 0.000 0.749 246 L CB -0.887 40.889 42.059 -0.471 0.000 0.901 246 L HN 0.661 nan 8.230 nan 0.000 0.433 247 C N -1.055 118.223 119.300 -0.038 0.000 2.419 247 C HA -0.100 4.360 4.460 -0.000 0.000 0.281 247 C C 2.428 177.451 174.990 0.056 0.000 1.336 247 C CA 0.536 59.522 59.018 -0.053 0.000 1.770 247 C CB -0.912 26.818 27.740 -0.018 0.000 1.929 247 C HN 0.590 nan 8.230 nan 0.000 0.509 248 M N 0.470 120.148 119.600 0.129 0.000 2.299 248 M HA 0.161 4.641 4.480 -0.000 0.000 0.264 248 M C 2.149 178.530 176.300 0.135 0.000 1.095 248 M CA 0.938 56.356 55.300 0.196 0.000 1.165 248 M CB -1.417 31.319 32.600 0.226 0.000 1.349 248 M HN 0.434 nan 8.290 nan 0.000 0.446 249 I N 1.857 122.478 120.570 0.085 0.000 2.300 249 I HA -0.279 3.891 4.170 -0.000 0.000 0.252 249 I C 2.087 178.226 176.117 0.037 0.000 1.119 249 I CA 1.404 62.742 61.300 0.063 0.000 1.384 249 I CB -0.261 37.747 38.000 0.014 0.000 1.062 249 I HN 0.364 nan 8.210 nan 0.000 0.426 250 I N -3.384 117.205 120.570 0.031 0.000 3.226 250 I HA 0.062 4.232 4.170 -0.000 0.000 0.277 250 I C 0.491 176.630 176.117 0.036 0.000 1.243 250 I CA 0.198 61.514 61.300 0.026 0.000 1.459 250 I CB -0.978 37.045 38.000 0.037 0.000 1.093 250 I HN -0.054 nan 8.210 nan 0.000 0.453 251 T N 2.870 117.472 114.554 0.080 0.000 2.737 251 T HA 0.469 4.819 4.350 -0.000 0.000 0.296 251 T C 1.014 175.664 174.700 -0.083 0.000 0.922 251 T CA 0.570 62.668 62.100 -0.004 0.000 1.079 251 T CB 0.909 69.829 68.868 0.087 0.000 0.892 251 T HN 0.689 nan 8.240 nan 0.000 0.514 252 G N 2.918 111.626 108.800 -0.153 0.000 2.175 252 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 252 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 252 G C 0.830 175.724 174.900 -0.009 0.000 0.982 252 G CA 0.781 45.887 45.100 0.011 0.000 0.641 252 G HN 0.904 nan 8.290 nan 0.000 0.527 253 T N -2.191 112.261 114.554 -0.170 0.000 3.125 253 T HA 0.431 4.781 4.350 -0.000 0.000 0.252 253 T C 2.214 176.809 174.700 -0.175 0.000 0.981 253 T CA 1.147 63.220 62.100 -0.045 0.000 1.069 253 T CB -0.179 68.680 68.868 -0.015 0.000 1.091 253 T HN 1.129 nan 8.240 nan 0.000 0.460 254 I N -3.974 116.373 120.570 -0.372 0.000 4.327 254 I HA 0.536 4.706 4.170 -0.000 0.000 0.331 254 I C 0.050 175.818 176.117 -0.582 0.000 1.348 254 I CA -0.879 60.222 61.300 -0.332 0.000 1.152 254 I CB 0.892 38.852 38.000 -0.068 0.000 1.151 254 I HN 0.228 nan 8.210 nan 0.000 0.410 255 W N 1.637 122.311 121.300 -1.043 0.000 2.781 255 W HA 0.400 5.060 4.660 0.000 0.000 0.333 255 W C -1.463 174.403 176.519 -1.087 0.000 1.047 255 W CA -0.577 56.177 57.345 -0.985 0.000 1.236 255 W CB 1.995 30.860 29.460 -0.991 0.000 1.394 255 W HN -0.006 nan 8.180 nan 0.000 0.466 256 F N 1.057 120.420 119.950 -0.978 0.000 2.699 256 F HA 0.125 4.652 4.527 0.000 0.000 0.295 256 F C 1.356 176.875 175.800 -0.468 0.000 1.052 256 F CA -0.035 57.684 58.000 -0.468 0.000 1.239 256 F CB -0.265 38.535 39.000 -0.333 0.000 1.018 256 F HN -0.008 nan 8.300 nan 0.000 0.627 257 D N 0.614 120.560 120.400 -0.755 0.000 2.315 257 D HA 0.070 4.710 4.640 -0.000 0.000 0.275 257 D C 0.283 176.647 176.300 0.107 0.000 1.218 257 D CA -0.019 53.788 54.000 -0.321 0.000 1.040 257 D CB -0.001 40.598 40.800 -0.334 0.000 1.123 257 D HN -0.042 nan 8.370 nan 0.000 0.541 258 Q N -0.211 119.749 119.800 0.266 0.000 2.296 258 Q HA 0.017 4.357 4.340 -0.000 0.000 0.262 258 Q C 0.845 177.259 176.000 0.690 0.000 0.981 258 Q CA -0.018 56.044 55.803 0.431 0.000 0.905 258 Q CB 0.650 29.560 28.738 0.287 0.000 1.186 258 Q HN 0.534 nan 8.270 nan 0.000 0.399 259 W N 2.054 123.723 121.300 0.615 0.000 2.350 259 W HA -0.212 4.448 4.660 0.000 0.000 0.289 259 W C 2.022 178.736 176.519 0.324 0.000 1.215 259 W CA 0.877 58.388 57.345 0.276 0.000 1.236 259 W CB 0.070 29.554 29.460 0.041 0.000 1.130 259 W HN 0.550 nan 8.180 nan 0.000 0.541 260 V N 0.817 121.015 119.914 0.472 0.000 2.469 260 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 260 V C 1.596 177.882 176.094 0.320 0.000 1.064 260 V CA 2.444 64.771 62.300 0.044 0.000 1.066 260 V CB -0.472 31.033 31.823 -0.530 0.000 0.667 260 V HN 0.074 nan 8.190 nan 0.000 0.461 261 D N -1.205 119.436 120.400 0.402 0.000 2.264 261 D HA -0.187 4.453 4.640 -0.000 0.000 0.208 261 D C 1.598 178.194 176.300 0.494 0.000 0.966 261 D CA 1.343 55.586 54.000 0.404 0.000 0.864 261 D CB -0.299 40.740 40.800 0.398 0.000 0.933 261 D HN 0.809 nan 8.370 nan 0.000 0.499 262 W N 0.815 122.296 121.300 0.302 0.000 2.342 262 W HA -0.212 4.448 4.660 -0.000 0.000 0.297 262 W C 1.239 177.856 176.519 0.163 0.000 1.213 262 W CA 1.025 58.392 57.345 0.037 0.000 1.251 262 W CB -0.628 28.499 29.460 -0.554 0.000 1.136 262 W HN -0.039 nan 8.180 nan 0.000 0.526 263 W N 0.877 122.305 121.300 0.214 0.000 2.848 263 W HA -0.109 4.551 4.660 -0.000 0.000 0.241 263 W C 2.237 178.620 176.519 -0.228 0.000 1.289 263 W CA 0.627 57.913 57.345 -0.099 0.000 1.396 263 W CB -0.742 28.760 29.460 0.070 0.000 1.138 263 W HN -0.075 nan 8.180 nan 0.000 0.677 264 Q N 0.281 120.133 119.800 0.087 0.000 2.226 264 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 264 Q C 2.169 178.155 176.000 -0.023 0.000 0.975 264 Q CA 1.596 57.430 55.803 0.052 0.000 0.866 264 Q CB -1.147 27.655 28.738 0.107 0.000 0.915 264 Q HN 0.717 nan 8.270 nan 0.000 0.440 265 W N -0.501 120.720 121.300 -0.131 0.000 2.342 265 W HA -0.207 4.453 4.660 -0.000 0.000 0.297 265 W C 1.551 178.058 176.519 -0.019 0.000 1.213 265 W CA 0.662 57.920 57.345 -0.145 0.000 1.251 265 W CB -1.324 27.947 29.460 -0.315 0.000 1.136 265 W HN 0.250 nan 8.180 nan 0.000 0.526 266 W N 2.432 122.955 121.300 -1.294 0.000 2.409 266 W HA -0.121 4.539 4.660 -0.000 0.000 0.299 266 W C 2.052 178.400 176.519 -0.285 0.000 1.203 266 W CA 2.059 58.748 57.345 -1.093 0.000 1.298 266 W CB -0.679 28.069 29.460 -1.187 0.000 1.127 266 W HN -0.217 nan 8.180 nan 0.000 0.528 267 V N 1.863 121.753 119.914 -0.040 0.000 2.515 267 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 267 V C 2.024 178.107 176.094 -0.019 0.000 1.058 267 V CA 1.625 63.903 62.300 -0.037 0.000 1.064 267 V CB -0.768 31.055 31.823 -0.000 0.000 0.675 267 V HN -0.074 nan 8.190 nan 0.000 0.461 268 K N 0.124 120.494 120.400 -0.049 0.000 2.458 268 K HA 0.190 4.510 4.320 -0.000 0.000 0.194 268 K C 0.195 176.679 176.600 -0.194 0.000 1.024 268 K CA -0.253 55.995 56.287 -0.065 0.000 1.108 268 K CB -0.386 32.099 32.500 -0.025 0.000 0.846 268 K HN 0.246 nan 8.250 nan 0.000 0.518 269 L N 2.039 123.043 121.223 -0.365 0.000 2.559 269 L HA 0.008 4.348 4.340 -0.000 0.000 0.274 269 L C -1.308 174.939 176.870 -1.038 0.000 1.205 269 L CA -1.232 53.041 54.840 -0.943 0.000 0.907 269 L CB 0.111 41.127 42.059 -1.740 0.000 1.153 269 L HN -0.030 nan 8.230 nan 0.000 0.490 270 P HA -0.256 nan 4.420 nan 0.000 0.219 270 P C 1.120 178.237 177.300 -0.306 0.000 1.161 270 P CA 2.208 65.082 63.100 -0.377 0.000 0.909 270 P CB -0.187 31.426 31.700 -0.145 0.000 0.793 271 W N -1.464 119.624 121.300 -0.353 0.000 2.538 271 W HA -0.021 4.639 4.660 -0.000 0.000 0.254 271 W C 0.815 177.259 176.519 -0.124 0.000 1.249 271 W CA 0.407 57.578 57.345 -0.289 0.000 1.253 271 W CB -1.549 27.678 29.460 -0.388 0.000 1.130 271 W HN 0.213 nan 8.180 nan 0.000 0.618 272 W N -2.134 119.006 121.300 -0.267 0.000 1.807 272 W HA 0.641 5.301 4.660 -0.000 0.000 0.251 272 W C 1.521 177.919 176.519 -0.201 0.000 0.848 272 W CA -1.086 56.158 57.345 -0.169 0.000 1.157 272 W CB -1.158 28.212 29.460 -0.149 0.000 0.992 272 W HN -0.095 nan 8.180 nan 0.000 0.506 273 A N 2.225 125.118 122.820 0.122 0.000 1.917 273 A HA -0.269 4.050 4.320 -0.000 0.000 0.219 273 A C 1.549 179.152 177.584 0.031 0.000 1.182 273 A CA 2.426 54.495 52.037 0.055 0.000 0.633 273 A CB -0.904 18.063 19.000 -0.054 0.000 0.819 273 A HN 0.467 nan 8.150 nan 0.000 0.448 274 N N -1.088 117.629 118.700 0.028 0.000 2.236 274 N HA 0.281 5.021 4.740 -0.000 0.000 0.196 274 N C -0.312 175.216 175.510 0.030 0.000 1.114 274 N CA -0.217 52.846 53.050 0.021 0.000 0.859 274 N CB 0.267 38.762 38.487 0.013 0.000 0.982 274 N HN 0.445 nan 8.380 nan 0.000 0.493 275 I N 3.335 123.936 120.570 0.051 0.000 2.662 275 I HA 0.033 4.203 4.170 -0.000 0.000 0.285 275 I C -1.656 174.475 176.117 0.023 0.000 1.161 275 I CA -1.334 59.995 61.300 0.049 0.000 1.415 275 I CB 0.123 38.171 38.000 0.080 0.000 1.385 275 I HN -0.027 nan 8.210 nan 0.000 0.552 276 P HA 0.321 nan 4.420 nan 0.000 0.272 276 P C 0.047 177.348 177.300 0.002 0.000 1.230 276 P CA 0.221 63.325 63.100 0.007 0.000 0.788 276 P CB 1.140 32.845 31.700 0.008 0.000 0.949 277 G N -0.762 108.034 108.800 -0.006 0.000 2.612 277 G HA2 0.425 4.385 3.960 -0.000 0.000 0.686 277 G HA3 0.425 4.385 3.960 -0.000 0.000 0.686 277 G C -0.120 174.766 174.900 -0.023 0.000 1.274 277 G CA 0.149 45.243 45.100 -0.011 0.000 0.849 277 G HN 1.091 nan 8.290 nan 0.000 0.595 278 G N -1.072 107.712 108.800 -0.026 0.000 2.642 278 G HA2 0.095 4.055 3.960 -0.000 0.000 0.231 278 G HA3 0.095 4.055 3.960 -0.000 0.000 0.231 278 G C 0.941 175.821 174.900 -0.035 0.000 1.338 278 G CA 0.302 45.380 45.100 -0.038 0.000 0.883 278 G HN 1.590 nan 8.290 nan 0.000 0.570 279 I N 0.781 121.326 120.570 -0.043 0.000 2.333 279 I HA -0.016 4.154 4.170 -0.000 0.000 0.246 279 I C 2.021 178.119 176.117 -0.032 0.000 1.106 279 I CA 1.520 62.799 61.300 -0.034 0.000 1.411 279 I CB -0.876 37.101 38.000 -0.039 0.000 1.082 279 I HN 0.496 nan 8.210 nan 0.000 0.420 280 N N 0.865 119.538 118.700 -0.044 0.000 2.235 280 N HA 0.134 4.874 4.740 -0.000 0.000 0.209 280 N C 0.754 176.245 175.510 -0.032 0.000 1.122 280 N CA 0.116 53.144 53.050 -0.037 0.000 0.845 280 N CB 1.175 39.633 38.487 -0.048 0.000 1.004 280 N HN 0.243 nan 8.380 nan 0.000 0.499 281 G N 0.000 108.782 108.800 -0.030 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 45.089 45.100 -0.019 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925