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 1jh0_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 EKGKLMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN 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 0.000 177.517 177.584 -0.111 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 2 L N 0.994 122.140 121.223 -0.128 0.000 2.330 2 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 2 L C -0.375 176.366 176.870 -0.215 0.000 1.013 2 L CA -0.957 53.775 54.840 -0.180 0.000 0.816 2 L CB 1.799 43.755 42.059 -0.172 0.000 1.287 2 L HN 0.228 nan 8.230 nan 0.000 0.435 3 L N 0.696 121.727 121.223 -0.320 0.000 2.395 3 L HA 0.114 4.454 4.340 -0.000 0.000 0.269 3 L C 1.554 178.150 176.870 -0.456 0.000 1.133 3 L CA -0.027 54.533 54.840 -0.468 0.000 0.812 3 L CB 1.820 43.387 42.059 -0.819 0.000 1.125 3 L HN 0.880 nan 8.230 nan 0.000 0.452 4 S N 1.997 117.492 115.700 -0.342 0.000 2.428 4 S HA -0.253 4.217 4.470 -0.000 0.000 0.240 4 S C 0.932 175.488 174.600 -0.073 0.000 1.036 4 S CA 1.601 59.710 58.200 -0.152 0.000 1.009 4 S CB -0.550 62.636 63.200 -0.025 0.000 0.803 4 S HN 0.632 nan 8.310 nan 0.000 0.486 5 F N -0.258 119.703 119.950 0.018 0.000 2.791 5 F HA 0.659 5.186 4.527 -0.000 0.000 0.308 5 F C 1.233 177.102 175.800 0.114 0.000 1.138 5 F CA -1.360 56.670 58.000 0.050 0.000 1.294 5 F CB -0.260 38.792 39.000 0.088 0.000 0.975 5 F HN 0.121 nan 8.300 nan 0.000 0.512 6 E N 1.053 121.204 120.200 -0.082 0.000 2.057 6 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 6 E C 2.273 178.894 176.600 0.036 0.000 0.969 6 E CA 0.300 56.713 56.400 0.022 0.000 0.812 6 E CB 0.023 29.601 29.700 -0.204 0.000 0.777 6 E HN 0.419 nan 8.360 nan 0.000 0.455 7 R N 1.310 121.770 120.500 -0.067 0.000 2.159 7 R HA -0.273 4.067 4.340 -0.000 0.000 0.249 7 R C 2.290 178.539 176.300 -0.085 0.000 1.136 7 R CA 2.772 58.818 56.100 -0.091 0.000 0.951 7 R CB -0.401 29.850 30.300 -0.081 0.000 0.876 7 R HN 0.104 nan 8.270 nan 0.000 0.440 8 K N -1.332 118.986 120.400 -0.136 0.000 2.362 8 K HA -0.202 4.118 4.320 -0.000 0.000 0.202 8 K C 1.298 177.734 176.600 -0.275 0.000 1.045 8 K CA 1.855 57.999 56.287 -0.238 0.000 0.936 8 K CB -0.273 32.011 32.500 -0.361 0.000 0.747 8 K HN 0.349 nan 8.250 nan 0.000 0.467 9 Y N 1.134 121.435 120.300 0.001 0.000 2.476 9 Y HA 0.180 4.730 4.550 0.000 0.000 0.283 9 Y C 0.755 176.666 175.900 0.019 0.000 1.109 9 Y CA -0.177 57.934 58.100 0.018 0.000 1.246 9 Y CB 0.309 38.789 38.460 0.033 0.000 1.068 9 Y HN -0.134 nan 8.280 nan 0.000 0.552 10 R N 2.023 122.556 120.500 0.057 0.000 4.113 10 R HA 0.143 4.483 4.340 -0.000 0.000 0.179 10 R C -0.288 176.115 176.300 0.172 0.000 1.781 10 R CA -0.061 56.021 56.100 -0.029 0.000 1.402 10 R CB -0.821 29.214 30.300 -0.442 0.000 1.375 10 R HN 0.079 nan 8.270 nan 0.000 0.786 11 V N -1.333 118.729 119.914 0.247 0.000 3.096 11 V HA 0.638 4.758 4.120 -0.000 0.000 0.319 11 V C -2.384 173.867 176.094 0.263 0.000 1.082 11 V CA -2.875 59.547 62.300 0.205 0.000 1.022 11 V CB 1.579 33.480 31.823 0.130 0.000 1.103 11 V HN 0.160 nan 8.190 nan 0.000 0.455 12 P HA 0.599 nan 4.420 nan 0.000 0.274 12 P C 0.235 177.610 177.300 0.126 0.000 1.237 12 P CA 1.424 64.624 63.100 0.167 0.000 0.793 12 P CB 0.657 32.433 31.700 0.127 0.000 0.977 13 G N -0.229 108.636 108.800 0.108 0.000 2.712 13 G HA2 0.318 4.278 3.960 -0.000 0.000 0.683 13 G HA3 0.318 4.278 3.960 -0.000 0.000 0.683 13 G C 0.399 175.346 174.900 0.078 0.000 1.320 13 G CA 0.145 45.297 45.100 0.087 0.000 0.847 13 G HN 1.088 nan 8.290 nan 0.000 0.553 14 G N -2.324 106.521 108.800 0.075 0.000 2.254 14 G HA2 0.156 4.116 3.960 -0.000 0.000 0.225 14 G HA3 0.156 4.116 3.960 -0.000 0.000 0.225 14 G C 1.226 176.182 174.900 0.092 0.000 1.003 14 G CA 1.245 46.388 45.100 0.072 0.000 0.622 14 G HN 2.837 nan 8.290 nan 0.000 0.507 15 T N 0.011 114.633 114.554 0.114 0.000 2.903 15 T HA 0.576 4.926 4.350 -0.000 0.000 0.314 15 T C 1.636 176.421 174.700 0.141 0.000 1.078 15 T CA 0.384 62.579 62.100 0.157 0.000 1.114 15 T CB 1.536 70.497 68.868 0.155 0.000 0.987 15 T HN 0.296 nan 8.240 nan 0.000 0.548 16 L N 1.322 122.661 121.223 0.195 0.000 2.253 16 L HA 0.283 4.623 4.340 -0.000 0.000 0.205 16 L C 0.357 177.298 176.870 0.119 0.000 1.078 16 L CA 0.116 55.058 54.840 0.170 0.000 0.805 16 L CB 0.250 42.457 42.059 0.248 0.000 0.963 16 L HN 0.470 nan 8.230 nan 0.000 0.459 17 V N -0.942 119.031 119.914 0.098 0.000 2.876 17 V HA 0.605 4.725 4.120 -0.000 0.000 0.312 17 V C 0.573 176.635 176.094 -0.054 0.000 1.085 17 V CA -0.282 61.968 62.300 -0.084 0.000 0.945 17 V CB 1.498 33.081 31.823 -0.400 0.000 1.017 17 V HN 0.330 nan 8.190 nan 0.000 0.428 18 G N 2.655 111.411 108.800 -0.074 0.000 2.160 18 G HA2 0.004 3.964 3.960 -0.000 0.000 0.244 18 G HA3 0.004 3.964 3.960 -0.000 0.000 0.244 18 G C 1.116 176.023 174.900 0.011 0.000 1.022 18 G CA 0.809 45.911 45.100 0.003 0.000 0.741 18 G HN 2.134 nan 8.290 nan 0.000 0.508 19 G N 1.230 110.037 108.800 0.011 0.000 2.684 19 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.358 19 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.358 19 G C 1.270 176.188 174.900 0.030 0.000 1.164 19 G CA 1.723 46.834 45.100 0.018 0.000 0.935 19 G HN 1.968 nan 8.290 nan 0.000 0.574 20 N N 0.730 119.433 118.700 0.004 0.000 2.184 20 N HA 0.160 4.900 4.740 -0.000 0.000 0.206 20 N C 1.975 177.470 175.510 -0.026 0.000 1.151 20 N CA 0.558 53.619 53.050 0.017 0.000 0.878 20 N CB 0.126 38.632 38.487 0.030 0.000 1.014 20 N HN 0.443 nan 8.380 nan 0.000 0.512 21 L N 0.411 121.553 121.223 -0.135 0.000 1.978 21 L HA -0.093 4.247 4.340 -0.000 0.000 0.218 21 L C 0.834 177.463 176.870 -0.402 0.000 1.075 21 L CA 1.907 56.520 54.840 -0.379 0.000 0.767 21 L CB -0.832 40.815 42.059 -0.687 0.000 0.890 21 L HN 0.077 nan 8.230 nan 0.000 0.434 22 F N -1.258 118.690 119.950 -0.002 0.000 2.653 22 F HA 0.153 4.680 4.527 -0.000 0.000 0.304 22 F C 0.643 176.024 175.800 -0.698 0.000 1.092 22 F CA -1.019 56.795 58.000 -0.310 0.000 1.279 22 F CB -0.315 38.470 39.000 -0.358 0.000 1.044 22 F HN 0.039 nan 8.300 nan 0.000 0.564 23 D N 2.201 122.526 120.400 -0.125 0.000 2.441 23 D HA 0.210 4.850 4.640 -0.000 0.000 0.243 23 D C -0.524 175.741 176.300 -0.059 0.000 1.257 23 D CA 0.499 54.420 54.000 -0.132 0.000 1.027 23 D CB -0.535 40.295 40.800 0.050 0.000 1.084 23 D HN 0.143 nan 8.370 nan 0.000 0.514 24 F N 0.486 120.239 119.950 -0.328 0.000 2.807 24 F HA 0.568 5.095 4.527 -0.000 0.000 0.316 24 F C -1.603 174.026 175.800 -0.285 0.000 1.162 24 F CA -1.662 56.240 58.000 -0.162 0.000 0.910 24 F CB 0.736 39.751 39.000 0.025 0.000 1.314 24 F HN -0.066 nan 8.300 nan 0.000 0.454 25 W N 0.815 122.345 121.300 0.382 0.000 2.655 25 W HA 0.748 5.408 4.660 -0.000 0.000 0.358 25 W C -1.351 175.346 176.519 0.296 0.000 1.100 25 W CA -1.295 56.210 57.345 0.266 0.000 1.195 25 W CB 2.204 31.799 29.460 0.226 0.000 1.403 25 W HN 0.382 nan 8.180 nan 0.000 0.589 26 V N 2.303 122.503 119.914 0.477 0.000 2.385 26 V HA 0.487 4.607 4.120 -0.000 0.000 0.277 26 V C 0.634 176.925 176.094 0.327 0.000 1.012 26 V CA 0.270 62.773 62.300 0.339 0.000 0.832 26 V CB 0.483 32.465 31.823 0.265 0.000 1.028 26 V HN 0.975 nan 8.190 nan 0.000 0.436 27 G N 7.262 116.197 108.800 0.226 0.000 2.527 27 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.268 27 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.268 27 G C -0.972 173.987 174.900 0.099 0.000 1.175 27 G CA 0.346 45.527 45.100 0.135 0.000 0.962 27 G HN 0.535 nan 8.290 nan 0.000 0.560 28 P HA 0.165 nan 4.420 nan 0.000 0.221 28 P C 0.734 178.060 177.300 0.043 0.000 1.155 28 P CA 0.620 63.646 63.100 -0.123 0.000 0.812 28 P CB -0.000 31.500 31.700 -0.333 0.000 0.801 29 F N 0.839 120.924 119.950 0.225 0.000 2.578 29 F HA 0.063 4.590 4.527 -0.000 0.000 0.381 29 F C 1.252 177.231 175.800 0.299 0.000 1.069 29 F CA -0.201 57.931 58.000 0.220 0.000 1.231 29 F CB -0.639 38.433 39.000 0.120 0.000 1.086 29 F HN -0.046 nan 8.300 nan 0.000 0.564 30 Y N 3.781 124.253 120.300 0.287 0.000 2.304 30 Y HA 0.427 4.977 4.550 -0.000 0.000 0.327 30 Y C 0.207 175.978 175.900 -0.216 0.000 1.209 30 Y CA -0.708 57.291 58.100 -0.168 0.000 1.299 30 Y CB 0.786 39.115 38.460 -0.218 0.000 1.249 30 Y HN 0.421 nan 8.280 nan 0.000 0.519 31 V N 3.636 122.772 119.914 -1.296 0.000 2.943 31 V HA 0.516 4.636 4.120 -0.000 0.000 0.211 31 V C 0.852 176.297 176.094 -1.081 0.000 1.187 31 V CA 0.490 62.186 62.300 -1.006 0.000 1.278 31 V CB -1.037 30.170 31.823 -1.027 0.000 1.008 31 V HN 1.275 nan 8.190 nan 0.000 0.509 32 G N -0.760 107.379 108.800 -1.101 0.000 2.758 32 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.686 32 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.686 32 G C -0.061 174.609 174.900 -0.383 0.000 1.389 32 G CA 0.181 44.976 45.100 -0.508 0.000 0.845 32 G HN 0.605 nan 8.290 nan 0.000 0.572 33 F N 0.852 120.582 119.950 -0.367 0.000 2.091 33 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 33 F C 2.362 177.740 175.800 -0.704 0.000 1.103 33 F CA 2.785 60.352 58.000 -0.722 0.000 1.228 33 F CB -0.326 38.287 39.000 -0.646 0.000 0.984 33 F HN 0.352 nan 8.300 nan 0.000 0.477 34 F N 0.574 120.367 119.950 -0.262 0.000 2.502 34 F HA 0.092 4.619 4.527 -0.000 0.000 0.298 34 F C 2.576 178.220 175.800 -0.260 0.000 1.111 34 F CA 0.893 58.746 58.000 -0.246 0.000 1.445 34 F CB -1.368 37.636 39.000 0.008 0.000 1.081 34 F HN 0.072 nan 8.300 nan 0.000 0.558 35 G N -0.075 108.589 108.800 -0.227 0.000 2.402 35 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 35 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 35 G C 1.832 176.595 174.900 -0.228 0.000 1.162 35 G CA 1.056 46.016 45.100 -0.233 0.000 0.777 35 G HN 0.228 nan 8.290 nan 0.000 0.539 36 V N 1.709 121.357 119.914 -0.443 0.000 2.270 36 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 36 V C 3.363 179.280 176.094 -0.294 0.000 1.043 36 V CA 2.015 64.062 62.300 -0.421 0.000 1.014 36 V CB -1.060 30.294 31.823 -0.781 0.000 0.645 36 V HN 0.469 nan 8.190 nan 0.000 0.447 37 A N 0.691 123.192 122.820 -0.530 0.000 1.915 37 A HA -0.358 3.962 4.320 -0.000 0.000 0.220 37 A C 2.492 180.154 177.584 0.130 0.000 1.198 37 A CA 3.252 55.103 52.037 -0.309 0.000 0.647 37 A CB -1.242 17.596 19.000 -0.270 0.000 0.825 37 A HN 0.672 nan 8.150 nan 0.000 0.456 38 T N -3.855 110.832 114.554 0.222 0.000 2.995 38 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 38 T C 1.595 176.445 174.700 0.251 0.000 1.091 38 T CA 1.364 63.667 62.100 0.337 0.000 1.128 38 T CB -0.394 68.705 68.868 0.386 0.000 0.891 38 T HN 0.375 nan 8.240 nan 0.000 0.492 39 F N 0.923 120.898 119.950 0.041 0.000 2.186 39 F HA 0.132 4.659 4.527 -0.000 0.000 0.299 39 F C 1.608 177.408 175.800 0.000 0.000 1.090 39 F CA 0.211 58.211 58.000 0.001 0.000 1.307 39 F CB -0.615 38.358 39.000 -0.045 0.000 1.019 39 F HN 0.228 nan 8.300 nan 0.000 0.489 40 F N 0.229 120.063 119.950 -0.194 0.000 2.031 40 F HA -0.176 4.351 4.527 0.000 0.000 0.295 40 F C 2.039 177.646 175.800 -0.321 0.000 1.133 40 F CA 1.851 59.636 58.000 -0.359 0.000 1.188 40 F CB -1.171 37.571 39.000 -0.430 0.000 0.974 40 F HN -0.069 nan 8.300 nan 0.000 0.473 41 F N 0.855 120.716 119.950 -0.149 0.000 2.192 41 F HA -0.178 4.349 4.527 -0.000 0.000 0.301 41 F C 2.548 178.154 175.800 -0.323 0.000 1.079 41 F CA 1.286 59.128 58.000 -0.263 0.000 1.303 41 F CB -1.572 37.373 39.000 -0.091 0.000 1.024 41 F HN 0.137 nan 8.300 nan 0.000 0.494 42 A N -0.204 122.565 122.820 -0.085 0.000 1.854 42 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 42 A C 2.447 179.870 177.584 -0.269 0.000 1.192 42 A CA 1.608 53.549 52.037 -0.161 0.000 0.611 42 A CB -1.311 17.633 19.000 -0.093 0.000 0.832 42 A HN 0.280 nan 8.150 nan 0.000 0.442 43 A N -0.418 122.140 122.820 -0.436 0.000 1.858 43 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 43 A C 2.145 179.513 177.584 -0.361 0.000 1.190 43 A CA 1.769 53.532 52.037 -0.456 0.000 0.617 43 A CB -0.785 17.788 19.000 -0.713 0.000 0.827 43 A HN 0.692 nan 8.150 nan 0.000 0.443 44 L N 0.262 121.208 121.223 -0.461 0.000 2.043 44 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 44 L C 2.398 179.124 176.870 -0.240 0.000 1.075 44 L CA 2.462 57.063 54.840 -0.397 0.000 0.752 44 L CB -1.059 40.635 42.059 -0.608 0.000 0.891 44 L HN 0.329 nan 8.230 nan 0.000 0.432 45 G N -0.500 108.162 108.800 -0.231 0.000 2.421 45 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 45 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 45 G C 1.477 176.301 174.900 -0.127 0.000 1.171 45 G CA 0.940 45.935 45.100 -0.176 0.000 0.775 45 G HN 0.357 nan 8.290 nan 0.000 0.543 46 I N 1.627 122.117 120.570 -0.133 0.000 2.163 46 I HA -0.117 4.053 4.170 -0.000 0.000 0.243 46 I C 2.749 178.852 176.117 -0.023 0.000 1.085 46 I CA -0.105 61.149 61.300 -0.077 0.000 1.347 46 I CB -0.947 36.999 38.000 -0.089 0.000 1.044 46 I HN 0.078 nan 8.210 nan 0.000 0.408 47 I N 0.351 120.892 120.570 -0.049 0.000 2.118 47 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 47 I C 2.634 178.810 176.117 0.098 0.000 1.070 47 I CA 1.636 62.938 61.300 0.005 0.000 1.327 47 I CB -1.217 36.751 38.000 -0.053 0.000 1.034 47 I HN 0.222 nan 8.210 nan 0.000 0.405 48 L N -0.139 121.130 121.223 0.077 0.000 2.079 48 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 48 L C 2.573 179.505 176.870 0.104 0.000 1.081 48 L CA 1.144 56.068 54.840 0.140 0.000 0.752 48 L CB -0.529 41.554 42.059 0.041 0.000 0.896 48 L HN 0.222 nan 8.230 nan 0.000 0.433 49 I N 0.239 120.842 120.570 0.055 0.000 2.315 49 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 49 I C 2.827 179.000 176.117 0.092 0.000 1.117 49 I CA 1.451 62.781 61.300 0.050 0.000 1.404 49 I CB -1.258 36.759 38.000 0.028 0.000 1.071 49 I HN 0.152 nan 8.210 nan 0.000 0.419 50 A N -0.113 122.800 122.820 0.155 0.000 1.898 50 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 50 A C 2.196 179.928 177.584 0.246 0.000 1.181 50 A CA 1.266 53.458 52.037 0.258 0.000 0.620 50 A CB -1.076 18.109 19.000 0.308 0.000 0.819 50 A HN 0.561 nan 8.150 nan 0.000 0.442 51 W N 0.912 122.225 121.300 0.022 0.000 2.358 51 W HA -0.083 4.577 4.660 -0.000 0.000 0.303 51 W C 2.408 178.888 176.519 -0.065 0.000 1.208 51 W CA 1.252 58.591 57.345 -0.010 0.000 1.274 51 W CB -0.839 28.614 29.460 -0.012 0.000 1.138 51 W HN 0.312 nan 8.180 nan 0.000 0.515 52 S N -0.044 115.652 115.700 -0.007 0.000 2.555 52 S HA 0.030 4.500 4.470 -0.000 0.000 0.230 52 S C 1.853 176.372 174.600 -0.136 0.000 0.978 52 S CA 1.053 59.161 58.200 -0.153 0.000 0.934 52 S CB -0.461 62.670 63.200 -0.116 0.000 0.766 52 S HN 0.230 nan 8.310 nan 0.000 0.533 53 A N 0.755 123.475 122.820 -0.167 0.000 1.935 53 A HA 0.088 4.408 4.320 -0.000 0.000 0.214 53 A C 2.285 179.566 177.584 -0.505 0.000 1.178 53 A CA 1.232 53.039 52.037 -0.384 0.000 0.640 53 A CB -0.850 17.773 19.000 -0.628 0.000 0.825 53 A HN 0.786 nan 8.150 nan 0.000 0.447 54 V N -1.893 117.801 119.914 -0.368 0.000 2.548 54 V HA -0.077 4.043 4.120 -0.000 0.000 0.249 54 V C 2.098 178.124 176.094 -0.113 0.000 1.055 54 V CA 1.644 63.808 62.300 -0.227 0.000 1.065 54 V CB -0.884 30.965 31.823 0.042 0.000 0.681 54 V HN 0.413 nan 8.190 nan 0.000 0.462 55 L N -0.248 120.917 121.223 -0.097 0.000 2.376 55 L HA -0.057 4.283 4.340 -0.000 0.000 0.219 55 L C 2.781 179.590 176.870 -0.101 0.000 1.133 55 L CA 1.758 56.540 54.840 -0.098 0.000 0.816 55 L CB -0.382 41.573 42.059 -0.173 0.000 0.933 55 L HN 0.464 nan 8.230 nan 0.000 0.449 56 Q N -0.029 119.697 119.800 -0.124 0.000 2.376 56 Q HA 0.052 4.392 4.340 -0.000 0.000 0.206 56 Q C 0.905 176.845 176.000 -0.100 0.000 0.921 56 Q CA 0.598 56.344 55.803 -0.095 0.000 0.911 56 Q CB 0.648 29.338 28.738 -0.080 0.000 1.032 56 Q HN 0.449 nan 8.270 nan 0.000 0.510 57 G N 1.260 109.970 108.800 -0.150 0.000 2.303 57 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 57 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 57 G C -0.225 174.584 174.900 -0.152 0.000 1.106 57 G CA 0.589 45.609 45.100 -0.133 0.000 0.900 57 G HN 0.363 nan 8.290 nan 0.000 0.495 58 T N -2.225 112.155 114.554 -0.290 0.000 2.886 58 T HA 0.512 4.862 4.350 -0.000 0.000 0.330 58 T C -0.605 173.865 174.700 -0.383 0.000 1.488 58 T CA -0.164 61.806 62.100 -0.215 0.000 1.054 58 T CB 0.834 69.660 68.868 -0.069 0.000 1.348 58 T HN 0.451 nan 8.240 nan 0.000 0.489 59 W N 2.050 123.383 121.300 0.055 0.000 2.702 59 W HA 0.418 5.078 4.660 -0.000 0.000 0.369 59 W C 0.869 177.422 176.519 0.057 0.000 0.987 59 W CA -0.620 56.757 57.345 0.053 0.000 1.702 59 W CB 0.684 30.171 29.460 0.044 0.000 1.138 59 W HN 0.451 nan 8.180 nan 0.000 0.552 60 N N 1.786 120.620 118.700 0.223 0.000 2.458 60 N HA 0.076 4.816 4.740 -0.000 0.000 0.270 60 N C -1.755 173.856 175.510 0.169 0.000 1.102 60 N CA -1.175 51.983 53.050 0.180 0.000 0.967 60 N CB 1.795 40.364 38.487 0.137 0.000 1.078 60 N HN -0.148 nan 8.380 nan 0.000 0.471 61 P HA -0.074 nan 4.420 nan 0.000 0.217 61 P C 0.561 177.966 177.300 0.175 0.000 1.150 61 P CA 1.290 64.482 63.100 0.154 0.000 0.832 61 P CB 0.300 32.081 31.700 0.134 0.000 0.787 62 Q N -1.254 118.675 119.800 0.215 0.000 2.482 62 Q HA 0.064 4.404 4.340 -0.000 0.000 0.209 62 Q C 1.436 177.612 176.000 0.293 0.000 0.961 62 Q CA 0.621 56.621 55.803 0.327 0.000 0.945 62 Q CB -0.164 28.779 28.738 0.343 0.000 1.012 62 Q HN 0.364 nan 8.270 nan 0.000 0.515 63 L N -0.757 120.585 121.223 0.198 0.000 2.730 63 L HA 0.162 4.502 4.340 -0.000 0.000 0.236 63 L C 0.507 177.462 176.870 0.143 0.000 1.061 63 L CA -0.318 54.619 54.840 0.162 0.000 0.898 63 L CB 0.418 42.543 42.059 0.110 0.000 1.270 63 L HN 0.119 nan 8.230 nan 0.000 0.500 64 I N 0.964 121.603 120.570 0.116 0.000 2.932 64 I HA -0.031 4.139 4.170 -0.000 0.000 0.295 64 I C 0.590 176.771 176.117 0.106 0.000 1.227 64 I CA 1.107 62.455 61.300 0.080 0.000 1.429 64 I CB 0.511 38.551 38.000 0.066 0.000 1.339 64 I HN 0.075 nan 8.210 nan 0.000 0.589 65 S N 4.561 120.317 115.700 0.094 0.000 2.482 65 S HA 0.271 4.741 4.470 -0.000 0.000 0.295 65 S C -1.156 173.476 174.600 0.054 0.000 1.038 65 S CA -0.681 57.560 58.200 0.069 0.000 0.968 65 S CB 0.488 63.766 63.200 0.130 0.000 1.182 65 S HN 0.256 nan 8.310 nan 0.000 0.441 66 V N 6.604 126.519 119.914 0.003 0.000 2.353 66 V HA 0.375 4.495 4.120 -0.000 0.000 0.264 66 V C -0.480 175.548 176.094 -0.110 0.000 1.049 66 V CA -0.155 62.157 62.300 0.019 0.000 0.896 66 V CB -0.473 31.397 31.823 0.078 0.000 1.025 66 V HN 0.810 nan 8.190 nan 0.000 0.475 67 Y N 7.370 127.619 120.300 -0.085 0.000 2.307 67 Y HA 0.406 4.956 4.550 -0.000 0.000 0.324 67 Y C -1.492 174.164 175.900 -0.406 0.000 1.238 67 Y CA -1.952 56.013 58.100 -0.224 0.000 1.280 67 Y CB 1.157 39.532 38.460 -0.141 0.000 1.248 67 Y HN 0.424 nan 8.280 nan 0.000 0.508 68 P HA 0.222 nan 4.420 nan 0.000 0.279 68 P C -2.716 174.372 177.300 -0.354 0.000 1.276 68 P CA -1.852 60.712 63.100 -0.893 0.000 0.801 68 P CB 0.504 31.309 31.700 -1.491 0.000 1.127 69 P HA 0.072 nan 4.420 nan 0.000 0.269 69 P C -0.330 176.987 177.300 0.027 0.000 1.217 69 P CA 0.337 63.392 63.100 -0.076 0.000 0.783 69 P CB 0.013 31.705 31.700 -0.014 0.000 0.898 70 A N 2.117 125.054 122.820 0.195 0.000 2.351 70 A HA 0.177 4.496 4.320 -0.000 0.000 0.257 70 A C 1.431 179.025 177.584 0.017 0.000 1.087 70 A CA -0.422 51.653 52.037 0.063 0.000 0.798 70 A CB -0.509 18.516 19.000 0.041 0.000 1.033 70 A HN 0.651 nan 8.150 nan 0.000 0.488 71 L N 0.468 121.622 121.223 -0.115 0.000 2.456 71 L HA -0.207 4.133 4.340 -0.000 0.000 0.225 71 L C 1.774 178.566 176.870 -0.129 0.000 1.142 71 L CA 1.065 55.795 54.840 -0.184 0.000 0.796 71 L CB -0.491 41.420 42.059 -0.247 0.000 0.920 71 L HN 0.749 nan 8.230 nan 0.000 0.446 72 E N -0.881 119.231 120.200 -0.147 0.000 2.216 72 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 72 E C 1.646 178.103 176.600 -0.238 0.000 0.988 72 E CA 1.022 57.285 56.400 -0.229 0.000 0.834 72 E CB -0.318 29.172 29.700 -0.350 0.000 0.772 72 E HN 0.530 nan 8.360 nan 0.000 0.479 73 Y N 1.117 121.396 120.300 -0.036 0.000 2.529 73 Y HA 0.151 4.701 4.550 -0.000 0.000 0.290 73 Y C 1.838 177.747 175.900 0.016 0.000 1.177 73 Y CA 0.469 58.572 58.100 0.004 0.000 1.305 73 Y CB -0.306 38.175 38.460 0.034 0.000 1.047 73 Y HN 0.141 nan 8.280 nan 0.000 0.522 74 G N 0.755 109.601 108.800 0.076 0.000 2.611 74 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.301 74 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.301 74 G C 0.333 175.195 174.900 -0.063 0.000 1.233 74 G CA 0.430 45.525 45.100 -0.007 0.000 0.993 74 G HN 0.249 nan 8.290 nan 0.000 0.553 75 L N 2.446 123.611 121.223 -0.097 0.000 2.984 75 L HA 0.521 4.861 4.340 -0.000 0.000 0.246 75 L C 1.526 178.578 176.870 0.303 0.000 1.268 75 L CA 0.205 54.902 54.840 -0.237 0.000 1.054 75 L CB -0.184 41.679 42.059 -0.326 0.000 1.393 75 L HN 0.750 nan 8.230 nan 0.000 0.532 76 G N -0.936 108.064 108.800 0.333 0.000 2.642 76 G HA2 0.565 4.525 3.960 -0.000 0.000 0.291 76 G HA3 0.565 4.525 3.960 -0.000 0.000 0.291 76 G C -0.000 175.080 174.900 0.301 0.000 1.345 76 G CA -0.181 45.097 45.100 0.296 0.000 1.043 76 G HN 0.152 nan 8.290 nan 0.000 0.528 77 G N -1.809 107.073 108.800 0.137 0.000 2.588 77 G HA2 0.699 4.658 3.960 -0.000 0.000 0.281 77 G HA3 0.699 4.658 3.960 -0.000 0.000 0.281 77 G C -0.380 174.451 174.900 -0.115 0.000 1.236 77 G CA 0.445 45.545 45.100 0.000 0.000 0.969 77 G HN 1.451 nan 8.290 nan 0.000 0.504 78 A N -0.512 122.160 122.820 -0.248 0.000 2.610 78 A HA 0.804 5.124 4.320 -0.000 0.000 0.291 78 A C -3.011 174.377 177.584 -0.327 0.000 1.086 78 A CA -1.119 50.620 52.037 -0.496 0.000 0.677 78 A CB 1.015 19.474 19.000 -0.902 0.000 1.278 78 A HN 0.502 nan 8.150 nan 0.000 0.414 79 P HA 0.251 nan 4.420 nan 0.000 0.268 79 P C 1.082 178.257 177.300 -0.207 0.000 1.204 79 P CA -0.236 62.751 63.100 -0.188 0.000 0.768 79 P CB 0.386 32.011 31.700 -0.124 0.000 0.842 80 L N 2.443 123.546 121.223 -0.200 0.000 2.030 80 L HA -0.339 4.001 4.340 -0.000 0.000 0.222 80 L C 2.137 178.844 176.870 -0.271 0.000 1.082 80 L CA 2.385 57.065 54.840 -0.268 0.000 0.785 80 L CB -1.217 40.617 42.059 -0.376 0.000 0.895 80 L HN 0.450 nan 8.230 nan 0.000 0.439 81 A N -0.721 121.958 122.820 -0.235 0.000 2.168 81 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 81 A C 1.555 179.056 177.584 -0.137 0.000 1.152 81 A CA 1.014 52.935 52.037 -0.194 0.000 0.716 81 A CB -0.145 18.763 19.000 -0.154 0.000 0.794 81 A HN 0.391 nan 8.150 nan 0.000 0.465 82 K N -1.219 119.095 120.400 -0.143 0.000 3.045 82 K HA 0.393 4.713 4.320 -0.000 0.000 0.211 82 K C 0.578 177.073 176.600 -0.174 0.000 1.141 82 K CA 0.301 56.519 56.287 -0.115 0.000 1.036 82 K CB 0.364 32.834 32.500 -0.051 0.000 0.851 82 K HN 0.444 nan 8.250 nan 0.000 0.462 83 G N -0.116 108.589 108.800 -0.158 0.000 2.231 83 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.206 83 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.206 83 G C 0.930 175.742 174.900 -0.146 0.000 0.996 83 G CA -0.125 44.879 45.100 -0.161 0.000 0.645 83 G HN 0.461 nan 8.290 nan 0.000 0.498 84 G N 0.532 109.215 108.800 -0.196 0.000 2.421 84 G HA2 0.152 4.112 3.960 -0.000 0.000 0.217 84 G HA3 0.152 4.112 3.960 -0.000 0.000 0.217 84 G C 1.763 176.573 174.900 -0.151 0.000 1.143 84 G CA 1.201 46.190 45.100 -0.185 0.000 0.784 84 G HN 0.521 nan 8.290 nan 0.000 0.541 85 L N -1.243 119.889 121.223 -0.152 0.000 2.044 85 L HA 0.028 4.368 4.340 -0.000 0.000 0.205 85 L C 2.582 179.403 176.870 -0.081 0.000 1.075 85 L CA 1.089 55.840 54.840 -0.148 0.000 0.747 85 L CB -0.363 41.578 42.059 -0.197 0.000 0.903 85 L HN 0.479 nan 8.230 nan 0.000 0.435 86 W N 1.172 122.320 121.300 -0.254 0.000 2.342 86 W HA -0.263 4.397 4.660 0.000 0.000 0.297 86 W C 2.531 178.866 176.519 -0.306 0.000 1.213 86 W CA 1.565 58.725 57.345 -0.308 0.000 1.251 86 W CB -0.022 29.186 29.460 -0.419 0.000 1.136 86 W HN 0.150 nan 8.180 nan 0.000 0.526 87 Q N -0.106 119.717 119.800 0.038 0.000 2.119 87 Q HA -0.188 4.152 4.340 -0.000 0.000 0.201 87 Q C 2.155 177.939 176.000 -0.361 0.000 0.972 87 Q CA 1.920 57.584 55.803 -0.232 0.000 0.847 87 Q CB -0.364 28.217 28.738 -0.262 0.000 0.903 87 Q HN 0.445 nan 8.270 nan 0.000 0.433 88 I N 0.264 120.684 120.570 -0.249 0.000 2.333 88 I HA -0.212 3.958 4.170 -0.000 0.000 0.246 88 I C 2.087 178.062 176.117 -0.237 0.000 1.106 88 I CA 0.514 61.692 61.300 -0.204 0.000 1.411 88 I CB -0.134 37.790 38.000 -0.127 0.000 1.082 88 I HN 0.196 nan 8.210 nan 0.000 0.420 89 I N 0.761 121.179 120.570 -0.253 0.000 2.208 89 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 89 I C 2.572 178.477 176.117 -0.354 0.000 1.097 89 I CA 1.853 63.003 61.300 -0.250 0.000 1.363 89 I CB -1.391 36.511 38.000 -0.163 0.000 1.051 89 I HN 0.251 nan 8.210 nan 0.000 0.413 90 T N 1.591 115.823 114.554 -0.538 0.000 2.759 90 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 90 T C 1.994 176.448 174.700 -0.409 0.000 1.042 90 T CA 1.040 62.790 62.100 -0.583 0.000 1.140 90 T CB -0.060 68.164 68.868 -1.074 0.000 0.864 90 T HN 0.098 nan 8.240 nan 0.000 0.455 91 I N 0.738 121.089 120.570 -0.364 0.000 2.315 91 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 91 I C 2.625 178.565 176.117 -0.294 0.000 1.117 91 I CA 0.875 62.014 61.300 -0.269 0.000 1.404 91 I CB -1.310 36.583 38.000 -0.178 0.000 1.071 91 I HN 0.347 nan 8.210 nan 0.000 0.419 92 C N 0.603 119.740 119.300 -0.271 0.000 2.450 92 C HA 0.027 4.487 4.460 -0.000 0.000 0.279 92 C C 3.108 177.820 174.990 -0.463 0.000 1.335 92 C CA 0.725 59.593 59.018 -0.251 0.000 1.749 92 C CB -0.998 26.643 27.740 -0.165 0.000 1.963 92 C HN 0.572 nan 8.230 nan 0.000 0.501 93 A N 0.086 122.566 122.820 -0.566 0.000 1.873 93 A HA -0.156 4.163 4.320 -0.000 0.000 0.215 93 A C 2.212 179.063 177.584 -1.221 0.000 1.186 93 A CA 2.419 53.877 52.037 -0.966 0.000 0.616 93 A CB -1.176 17.295 19.000 -0.883 0.000 0.823 93 A HN 0.501 nan 8.150 nan 0.000 0.442 94 T N -0.164 113.993 114.554 -0.661 0.000 2.833 94 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 94 T C 1.854 176.274 174.700 -0.466 0.000 1.054 94 T CA 1.414 63.283 62.100 -0.384 0.000 1.135 94 T CB -0.480 68.291 68.868 -0.161 0.000 0.869 94 T HN 0.594 nan 8.240 nan 0.000 0.466 95 G N 0.658 109.009 108.800 -0.749 0.000 2.422 95 G HA2 0.037 3.997 3.960 -0.000 0.000 0.218 95 G HA3 0.037 3.997 3.960 -0.000 0.000 0.218 95 G C 1.718 176.125 174.900 -0.822 0.000 1.140 95 G CA 0.815 45.153 45.100 -1.271 0.000 0.775 95 G HN 0.570 nan 8.290 nan 0.000 0.545 96 A N 0.558 123.051 122.820 -0.545 0.000 1.874 96 A HA 0.270 4.590 4.320 -0.000 0.000 0.214 96 A C 2.097 179.759 177.584 0.131 0.000 1.189 96 A CA 1.032 52.998 52.037 -0.117 0.000 0.615 96 A CB -0.411 18.464 19.000 -0.208 0.000 0.830 96 A HN 0.193 nan 8.150 nan 0.000 0.443 97 F N 0.348 120.273 119.950 -0.042 0.000 2.069 97 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 97 F C 2.565 178.472 175.800 0.179 0.000 1.113 97 F CA 0.872 58.911 58.000 0.065 0.000 1.214 97 F CB -1.379 37.527 39.000 -0.156 0.000 0.978 97 F HN 0.017 nan 8.300 nan 0.000 0.474 98 V N -0.358 119.688 119.914 0.220 0.000 2.255 98 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 98 V C 2.456 178.667 176.094 0.195 0.000 1.051 98 V CA 2.193 64.580 62.300 0.145 0.000 1.018 98 V CB -1.123 30.725 31.823 0.041 0.000 0.641 98 V HN 0.312 nan 8.190 nan 0.000 0.445 99 S N -1.164 114.669 115.700 0.220 0.000 2.359 99 S HA -0.283 4.187 4.470 -0.000 0.000 0.223 99 S C 1.623 176.407 174.600 0.307 0.000 1.039 99 S CA 1.941 60.329 58.200 0.313 0.000 1.042 99 S CB -0.565 62.899 63.200 0.439 0.000 0.915 99 S HN 0.757 nan 8.310 nan 0.000 0.439 100 W N 2.415 123.843 121.300 0.214 0.000 2.321 100 W HA -0.274 4.386 4.660 0.000 0.000 0.306 100 W C 2.470 179.095 176.519 0.177 0.000 1.217 100 W CA 1.694 59.156 57.345 0.195 0.000 1.257 100 W CB -0.680 28.912 29.460 0.220 0.000 1.145 100 W HN 0.363 nan 8.180 nan 0.000 0.509 101 A N 0.814 123.968 122.820 0.557 0.000 1.865 101 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 101 A C 2.206 179.845 177.584 0.091 0.000 1.191 101 A CA 1.947 54.248 52.037 0.441 0.000 0.623 101 A CB -1.336 17.938 19.000 0.457 0.000 0.826 101 A HN 0.326 nan 8.150 nan 0.000 0.444 102 L N -0.919 120.251 121.223 -0.088 0.000 2.187 102 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 102 L C 2.765 179.445 176.870 -0.316 0.000 1.100 102 L CA 1.712 56.313 54.840 -0.399 0.000 0.765 102 L CB -0.443 40.977 42.059 -1.066 0.000 0.904 102 L HN 0.549 nan 8.230 nan 0.000 0.437 103 R N 0.575 120.980 120.500 -0.158 0.000 2.092 103 R HA -0.166 4.173 4.340 -0.000 0.000 0.231 103 R C 1.993 178.246 176.300 -0.077 0.000 1.119 103 R CA 1.371 57.447 56.100 -0.040 0.000 0.970 103 R CB -0.053 30.158 30.300 -0.148 0.000 0.864 103 R HN 0.380 nan 8.270 nan 0.000 0.440 104 E N -0.165 119.952 120.200 -0.138 0.000 2.150 104 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 104 E C 1.943 178.556 176.600 0.022 0.000 0.985 104 E CA 1.224 57.578 56.400 -0.078 0.000 0.814 104 E CB 0.155 29.832 29.700 -0.039 0.000 0.752 104 E HN 0.176 nan 8.360 nan 0.000 0.466 105 V N 1.684 121.614 119.914 0.026 0.000 2.295 105 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 105 V C 2.039 178.184 176.094 0.085 0.000 1.049 105 V CA 1.822 64.160 62.300 0.063 0.000 1.024 105 V CB -0.401 31.386 31.823 -0.059 0.000 0.648 105 V HN 0.238 nan 8.190 nan 0.000 0.447 106 E N -0.313 119.925 120.200 0.064 0.000 2.204 106 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 106 E C 2.083 178.661 176.600 -0.037 0.000 0.990 106 E CA 1.213 57.663 56.400 0.084 0.000 0.821 106 E CB -0.157 29.668 29.700 0.209 0.000 0.750 106 E HN 0.581 nan 8.360 nan 0.000 0.477 107 I N 0.231 120.757 120.570 -0.073 0.000 2.676 107 I HA -0.224 3.946 4.170 -0.000 0.000 0.259 107 I C 2.144 178.221 176.117 -0.066 0.000 1.194 107 I CA 0.276 61.469 61.300 -0.177 0.000 1.473 107 I CB 0.000 37.931 38.000 -0.116 0.000 1.096 107 I HN 0.210 nan 8.210 nan 0.000 0.443 108 C N 0.321 119.640 119.300 0.032 0.000 2.500 108 C HA -0.048 4.412 4.460 -0.000 0.000 0.279 108 C C 2.824 177.851 174.990 0.061 0.000 1.288 108 C CA 0.418 59.473 59.018 0.062 0.000 1.710 108 C CB -0.959 26.891 27.740 0.185 0.000 2.052 108 C HN 0.412 nan 8.230 nan 0.000 0.488 109 R N 1.020 121.603 120.500 0.138 0.000 2.139 109 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 109 R C 2.203 178.537 176.300 0.056 0.000 1.145 109 R CA 1.441 57.616 56.100 0.125 0.000 0.976 109 R CB -0.239 30.149 30.300 0.146 0.000 0.866 109 R HN 0.545 nan 8.270 nan 0.000 0.449 110 K N 0.514 120.920 120.400 0.010 0.000 2.167 110 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 110 K C 1.517 178.146 176.600 0.049 0.000 1.052 110 K CA 0.844 57.140 56.287 0.015 0.000 0.956 110 K CB 0.208 32.668 32.500 -0.068 0.000 0.735 110 K HN 0.149 nan 8.250 nan 0.000 0.451 111 L N -0.122 121.110 121.223 0.015 0.000 2.592 111 L HA 0.156 4.496 4.340 -0.000 0.000 0.227 111 L C 0.846 177.718 176.870 0.005 0.000 1.127 111 L CA 0.404 55.250 54.840 0.010 0.000 0.884 111 L CB 0.252 42.276 42.059 -0.058 0.000 1.065 111 L HN 0.502 nan 8.230 nan 0.000 0.457 112 G N 1.731 110.531 108.800 0.000 0.000 2.203 112 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 112 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 112 G C 0.351 175.203 174.900 -0.080 0.000 1.012 112 G CA 0.870 45.956 45.100 -0.023 0.000 0.749 112 G HN 0.521 nan 8.290 nan 0.000 0.512 113 I N -2.376 118.126 120.570 -0.113 0.000 3.514 113 I HA 0.914 5.084 4.170 -0.000 0.000 0.300 113 I C 1.007 176.958 176.117 -0.275 0.000 1.194 113 I CA -0.891 60.316 61.300 -0.154 0.000 0.968 113 I CB 0.900 38.828 38.000 -0.120 0.000 1.418 113 I HN 0.140 nan 8.210 nan 0.000 0.614 114 G N -0.107 108.561 108.800 -0.221 0.000 2.507 114 G HA2 0.337 4.297 3.960 -0.000 0.000 0.271 114 G HA3 0.337 4.297 3.960 -0.000 0.000 0.271 114 G C -0.828 174.028 174.900 -0.074 0.000 1.189 114 G CA -0.470 44.511 45.100 -0.198 0.000 0.859 114 G HN 0.621 nan 8.290 nan 0.000 0.542 115 Y N 0.355 120.771 120.300 0.193 0.000 2.627 115 Y HA 0.159 4.709 4.550 -0.000 0.000 0.339 115 Y C 1.791 177.780 175.900 0.149 0.000 1.137 115 Y CA -0.379 57.794 58.100 0.120 0.000 1.361 115 Y CB -0.530 37.947 38.460 0.028 0.000 1.180 115 Y HN 0.593 nan 8.280 nan 0.000 0.512 116 H N -1.014 118.137 119.070 0.135 0.000 2.395 116 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 116 H C 1.803 177.263 175.328 0.219 0.000 1.070 116 H CA 1.484 57.629 56.048 0.162 0.000 1.356 116 H CB -0.117 29.686 29.762 0.069 0.000 1.401 116 H HN 0.291 nan 8.280 nan 0.000 0.524 117 I N 1.075 121.826 120.570 0.301 0.000 2.090 117 I HA -0.160 4.010 4.170 -0.000 0.000 0.236 117 I C -0.443 175.837 176.117 0.271 0.000 1.064 117 I CA 1.233 62.669 61.300 0.227 0.000 1.324 117 I CB -1.589 36.505 38.000 0.156 0.000 1.044 117 I HN 0.237 nan 8.210 nan 0.000 0.399 118 P HA -0.195 nan 4.420 nan 0.000 0.225 118 P C 1.850 179.369 177.300 0.365 0.000 1.148 118 P CA 1.451 64.751 63.100 0.333 0.000 0.779 118 P CB -0.132 31.721 31.700 0.256 0.000 0.780 119 F N 1.724 121.786 119.950 0.187 0.000 2.187 119 F HA 0.131 4.658 4.527 0.000 0.000 0.295 119 F C 2.353 178.252 175.800 0.166 0.000 1.091 119 F CA 1.247 59.336 58.000 0.148 0.000 1.308 119 F CB -0.817 38.219 39.000 0.060 0.000 1.030 119 F HN -0.091 nan 8.300 nan 0.000 0.487 120 A N -0.415 122.469 122.820 0.106 0.000 2.014 120 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 120 A C 2.028 179.693 177.584 0.135 0.000 1.163 120 A CA 1.189 53.197 52.037 -0.048 0.000 0.652 120 A CB -1.467 17.552 19.000 0.032 0.000 0.808 120 A HN 0.508 nan 8.150 nan 0.000 0.449 121 F N 1.147 121.134 119.950 0.062 0.000 2.259 121 F HA 0.093 4.620 4.527 -0.000 0.000 0.298 121 F C 2.306 178.155 175.800 0.081 0.000 1.088 121 F CA 0.548 58.595 58.000 0.078 0.000 1.358 121 F CB -0.561 38.513 39.000 0.123 0.000 1.040 121 F HN 0.222 nan 8.300 nan 0.000 0.505 122 A N -0.508 122.339 122.820 0.045 0.000 2.125 122 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 122 A C 1.913 179.446 177.584 -0.085 0.000 1.156 122 A CA 1.293 53.268 52.037 -0.103 0.000 0.671 122 A CB -1.422 17.568 19.000 -0.016 0.000 0.794 122 A HN 0.392 nan 8.150 nan 0.000 0.459 123 F N -0.348 119.472 119.950 -0.217 0.000 2.293 123 F HA 0.077 4.604 4.527 -0.000 0.000 0.297 123 F C 2.601 178.340 175.800 -0.102 0.000 1.089 123 F CA 0.474 58.383 58.000 -0.151 0.000 1.377 123 F CB -0.442 38.468 39.000 -0.150 0.000 1.051 123 F HN 0.264 nan 8.300 nan 0.000 0.511 124 A N 0.009 122.838 122.820 0.015 0.000 1.898 124 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 124 A C 2.148 179.636 177.584 -0.161 0.000 1.183 124 A CA 0.942 52.953 52.037 -0.043 0.000 0.622 124 A CB -0.726 18.264 19.000 -0.018 0.000 0.824 124 A HN 0.165 nan 8.150 nan 0.000 0.444 125 I N -0.321 120.032 120.570 -0.361 0.000 2.315 125 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 125 I C 2.373 178.454 176.117 -0.060 0.000 1.125 125 I CA 1.243 62.360 61.300 -0.305 0.000 1.392 125 I CB -1.267 36.493 38.000 -0.400 0.000 1.065 125 I HN 0.309 nan 8.210 nan 0.000 0.424 126 L N 0.919 122.089 121.223 -0.088 0.000 2.044 126 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 126 L C 2.643 179.535 176.870 0.037 0.000 1.075 126 L CA 1.906 56.731 54.840 -0.026 0.000 0.747 126 L CB -0.737 41.225 42.059 -0.161 0.000 0.903 126 L HN 0.181 nan 8.230 nan 0.000 0.435 127 A N -0.954 121.883 122.820 0.029 0.000 1.859 127 A HA -0.355 3.965 4.320 -0.000 0.000 0.217 127 A C 2.306 179.970 177.584 0.135 0.000 1.198 127 A CA 2.263 54.347 52.037 0.078 0.000 0.629 127 A CB -1.429 17.624 19.000 0.089 0.000 0.830 127 A HN 0.616 nan 8.150 nan 0.000 0.446 128 Y N 0.510 120.823 120.300 0.022 0.000 2.053 128 Y HA -0.219 4.331 4.550 -0.000 0.000 0.277 128 Y C 1.985 177.936 175.900 0.085 0.000 1.159 128 Y CA 2.098 60.254 58.100 0.094 0.000 1.125 128 Y CB -0.537 37.957 38.460 0.057 0.000 0.969 128 Y HN 0.202 nan 8.280 nan 0.000 0.492 129 L N -0.382 120.796 121.223 -0.076 0.000 2.349 129 L HA -0.246 4.094 4.340 -0.000 0.000 0.220 129 L C 2.194 178.813 176.870 -0.419 0.000 1.130 129 L CA 1.622 56.240 54.840 -0.369 0.000 0.791 129 L CB -0.761 41.093 42.059 -0.342 0.000 0.918 129 L HN 0.367 nan 8.230 nan 0.000 0.444 130 T N -0.063 114.450 114.554 -0.069 0.000 2.732 130 T HA -0.078 4.272 4.350 -0.000 0.000 0.261 130 T C 1.966 176.729 174.700 0.105 0.000 1.040 130 T CA 0.907 63.085 62.100 0.130 0.000 1.145 130 T CB -0.061 68.917 68.868 0.184 0.000 0.866 130 T HN 0.188 nan 8.240 nan 0.000 0.427 131 L N 1.407 122.703 121.223 0.121 0.000 1.994 131 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 131 L C 2.712 179.688 176.870 0.177 0.000 1.071 131 L CA 1.366 56.349 54.840 0.238 0.000 0.745 131 L CB -0.910 41.357 42.059 0.347 0.000 0.892 131 L HN 0.262 nan 8.230 nan 0.000 0.431 132 V N -3.628 116.262 119.914 -0.041 0.000 3.608 132 V HA 0.029 4.149 4.120 -0.000 0.000 0.269 132 V C 1.500 177.640 176.094 0.076 0.000 1.245 132 V CA 0.682 62.962 62.300 -0.035 0.000 1.138 132 V CB 0.513 32.126 31.823 -0.349 0.000 0.841 132 V HN 0.338 nan 8.190 nan 0.000 0.451 133 L N -1.929 119.249 121.223 -0.076 0.000 2.775 133 L HA 0.506 4.845 4.340 -0.000 0.000 0.175 133 L C 1.951 178.816 176.870 -0.008 0.000 1.110 133 L CA 1.041 55.849 54.840 -0.054 0.000 0.862 133 L CB -0.288 41.539 42.059 -0.387 0.000 1.381 133 L HN 0.083 nan 8.230 nan 0.000 0.499 134 F N 0.850 120.852 119.950 0.087 0.000 2.134 134 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 134 F C 2.788 178.620 175.800 0.052 0.000 1.097 134 F CA 1.720 59.753 58.000 0.054 0.000 1.264 134 F CB -0.930 38.087 39.000 0.029 0.000 1.001 134 F HN 0.098 nan 8.300 nan 0.000 0.479 135 R N 0.235 120.885 120.500 0.249 0.000 2.062 135 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 135 R C -0.547 175.842 176.300 0.149 0.000 1.136 135 R CA 1.451 57.664 56.100 0.189 0.000 0.948 135 R CB -1.384 29.048 30.300 0.220 0.000 0.845 135 R HN 0.125 nan 8.270 nan 0.000 0.430 136 P HA -0.163 nan 4.420 nan 0.000 0.212 136 P C 1.335 178.606 177.300 -0.049 0.000 1.178 136 P CA 1.314 64.485 63.100 0.118 0.000 0.915 136 P CB -0.030 31.739 31.700 0.115 0.000 0.788 137 V N -1.286 118.548 119.914 -0.134 0.000 2.527 137 V HA -0.271 3.849 4.120 -0.000 0.000 0.255 137 V C 2.239 178.304 176.094 -0.048 0.000 1.081 137 V CA 1.854 64.056 62.300 -0.163 0.000 1.092 137 V CB -1.094 30.703 31.823 -0.045 0.000 0.673 137 V HN 0.174 nan 8.190 nan 0.000 0.470 138 M N -2.079 117.531 119.600 0.017 0.000 2.476 138 M HA 0.061 4.540 4.480 -0.000 0.000 0.262 138 M C 1.993 178.295 176.300 0.003 0.000 1.111 138 M CA 1.232 56.544 55.300 0.020 0.000 1.127 138 M CB -0.021 32.605 32.600 0.044 0.000 1.376 138 M HN 0.269 nan 8.290 nan 0.000 0.465 139 M N -0.983 118.621 119.600 0.006 0.000 2.435 139 M HA 0.140 4.620 4.480 -0.000 0.000 0.265 139 M C 1.158 177.510 176.300 0.087 0.000 1.104 139 M CA 1.007 56.298 55.300 -0.015 0.000 1.140 139 M CB 0.467 32.954 32.600 -0.188 0.000 1.372 139 M HN 0.498 nan 8.290 nan 0.000 0.456 140 G N 0.721 109.548 108.800 0.044 0.000 2.154 140 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.186 140 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.186 140 G C -0.095 174.753 174.900 -0.087 0.000 1.000 140 G CA -0.146 44.943 45.100 -0.020 0.000 0.664 140 G HN 0.757 nan 8.290 nan 0.000 0.513 141 A N -1.406 121.345 122.820 -0.115 0.000 2.547 141 A HA 0.567 4.887 4.320 -0.000 0.000 0.298 141 A C 0.188 177.608 177.584 -0.274 0.000 1.062 141 A CA 0.124 52.003 52.037 -0.264 0.000 0.748 141 A CB -0.039 18.811 19.000 -0.251 0.000 1.288 141 A HN 0.748 nan 8.150 nan 0.000 0.396 142 W N 1.880 123.136 121.300 -0.073 0.000 2.480 142 W HA 0.025 4.685 4.660 -0.000 0.000 0.257 142 W C 1.924 178.245 176.519 -0.330 0.000 1.235 142 W CA 1.139 58.382 57.345 -0.170 0.000 1.218 142 W CB 0.277 29.617 29.460 -0.199 0.000 1.131 142 W HN 0.907 nan 8.180 nan 0.000 0.606 143 G N -0.934 107.769 108.800 -0.162 0.000 2.534 143 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 143 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 143 G C 0.854 175.665 174.900 -0.147 0.000 1.128 143 G CA 0.395 45.350 45.100 -0.241 0.000 0.784 143 G HN 0.288 nan 8.290 nan 0.000 0.542 144 Y N 1.090 121.449 120.300 0.098 0.000 2.561 144 Y HA 0.440 4.990 4.550 -0.000 0.000 0.291 144 Y C 2.061 178.215 175.900 0.423 0.000 1.141 144 Y CA -0.671 57.573 58.100 0.239 0.000 1.303 144 Y CB -0.340 38.231 38.460 0.185 0.000 1.015 144 Y HN 0.230 nan 8.280 nan 0.000 0.547 145 A N 0.717 123.713 122.820 0.294 0.000 2.327 145 A HA 0.414 4.734 4.320 -0.000 0.000 0.255 145 A C -0.138 177.326 177.584 -0.200 0.000 1.099 145 A CA -0.515 51.587 52.037 0.107 0.000 0.801 145 A CB -0.345 18.618 19.000 -0.062 0.000 1.062 145 A HN 0.293 nan 8.150 nan 0.000 0.496 146 F N -0.471 119.019 119.950 -0.767 0.000 2.399 146 F HA 0.732 5.258 4.527 -0.000 0.000 0.328 146 F C -2.389 173.129 175.800 -0.471 0.000 1.084 146 F CA -3.009 54.262 58.000 -1.216 0.000 1.053 146 F CB 0.589 38.573 39.000 -1.694 0.000 1.209 146 F HN 0.304 nan 8.300 nan 0.000 0.502 147 P HA 0.096 nan 4.420 nan 0.000 0.281 147 P C -1.516 175.778 177.300 -0.010 0.000 1.249 147 P CA -0.217 62.640 63.100 -0.404 0.000 0.810 147 P CB 0.803 32.056 31.700 -0.744 0.000 1.008 148 Y N 0.914 121.173 120.300 -0.069 0.000 2.724 148 Y HA 0.531 5.081 4.550 -0.000 0.000 0.332 148 Y C 1.288 177.137 175.900 -0.085 0.000 1.276 148 Y CA -0.672 57.397 58.100 -0.052 0.000 1.597 148 Y CB -0.212 38.207 38.460 -0.068 0.000 1.584 148 Y HN 0.408 nan 8.280 nan 0.000 0.478 149 G N 0.709 109.550 108.800 0.069 0.000 2.682 149 G HA2 0.436 4.396 3.960 -0.000 0.000 0.300 149 G HA3 0.436 4.396 3.960 -0.000 0.000 0.300 149 G C 0.408 175.342 174.900 0.057 0.000 1.391 149 G CA -0.733 44.405 45.100 0.064 0.000 0.990 149 G HN 0.446 nan 8.290 nan 0.000 0.501 150 I N -0.288 120.299 120.570 0.029 0.000 2.194 150 I HA -0.202 3.968 4.170 -0.000 0.000 0.246 150 I C 1.847 177.921 176.117 -0.071 0.000 1.093 150 I CA 1.803 63.045 61.300 -0.096 0.000 1.355 150 I CB 0.038 37.938 38.000 -0.167 0.000 1.046 150 I HN 0.641 nan 8.210 nan 0.000 0.413 151 W N -0.419 121.031 121.300 0.249 0.000 2.777 151 W HA -0.005 4.655 4.660 0.000 0.000 0.260 151 W C 2.862 179.524 176.519 0.239 0.000 1.194 151 W CA 0.844 58.322 57.345 0.222 0.000 1.447 151 W CB -0.854 28.696 29.460 0.149 0.000 1.009 151 W HN 0.053 nan 8.180 nan 0.000 0.613 152 T N -1.086 113.730 114.554 0.437 0.000 2.778 152 T HA -0.346 4.004 4.350 -0.000 0.000 0.269 152 T C 1.700 176.612 174.700 0.352 0.000 1.050 152 T CA 1.961 64.270 62.100 0.348 0.000 1.137 152 T CB -0.784 68.213 68.868 0.216 0.000 0.860 152 T HN 0.387 nan 8.240 nan 0.000 0.468 153 H N 1.156 120.342 119.070 0.194 0.000 2.502 153 H HA 0.199 4.754 4.556 -0.000 0.000 0.283 153 H C 2.102 177.588 175.328 0.262 0.000 1.015 153 H CA 0.553 56.742 56.048 0.234 0.000 1.298 153 H CB -0.624 29.270 29.762 0.219 0.000 1.411 153 H HN 0.369 nan 8.280 nan 0.000 0.556 154 L N 0.644 121.806 121.223 -0.102 0.000 2.109 154 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 154 L C 1.970 178.913 176.870 0.123 0.000 1.086 154 L CA 1.211 55.985 54.840 -0.109 0.000 0.760 154 L CB -0.307 41.751 42.059 -0.003 0.000 0.910 154 L HN 0.171 nan 8.230 nan 0.000 0.437 155 D N -0.408 120.129 120.400 0.229 0.000 2.084 155 D HA -0.252 4.388 4.640 -0.000 0.000 0.194 155 D C 1.698 178.140 176.300 0.236 0.000 0.990 155 D CA 1.203 55.340 54.000 0.229 0.000 0.826 155 D CB -0.396 40.560 40.800 0.259 0.000 0.971 155 D HN 0.373 nan 8.370 nan 0.000 0.453 156 W N 1.827 123.201 121.300 0.123 0.000 2.305 156 W HA -0.298 4.362 4.660 -0.000 0.000 0.308 156 W C 2.075 178.630 176.519 0.060 0.000 1.226 156 W CA 1.786 59.207 57.345 0.126 0.000 1.253 156 W CB -0.297 29.279 29.460 0.194 0.000 1.146 156 W HN -0.203 nan 8.180 nan 0.000 0.507 157 V N -0.170 119.921 119.914 0.295 0.000 2.237 157 V HA -0.346 3.774 4.120 -0.000 0.000 0.245 157 V C 2.452 178.443 176.094 -0.171 0.000 1.046 157 V CA 2.264 64.578 62.300 0.023 0.000 1.007 157 V CB -1.600 30.272 31.823 0.082 0.000 0.638 157 V HN 0.317 nan 8.190 nan 0.000 0.445 158 S N 0.051 115.730 115.700 -0.035 0.000 2.387 158 S HA -0.235 4.235 4.470 -0.000 0.000 0.230 158 S C 1.908 176.524 174.600 0.027 0.000 1.035 158 S CA 1.950 60.156 58.200 0.010 0.000 1.014 158 S CB -0.463 62.817 63.200 0.133 0.000 0.836 158 S HN 0.650 nan 8.310 nan 0.000 0.466 159 N N 0.408 119.084 118.700 -0.041 0.000 2.207 159 N HA -0.010 4.730 4.740 -0.000 0.000 0.182 159 N C 1.755 177.136 175.510 -0.215 0.000 1.020 159 N CA 1.624 54.634 53.050 -0.065 0.000 0.858 159 N CB -0.998 37.457 38.487 -0.054 0.000 0.991 159 N HN 0.396 nan 8.380 nan 0.000 0.427 160 T N 0.047 114.327 114.554 -0.456 0.000 2.867 160 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 160 T C 1.848 176.269 174.700 -0.464 0.000 1.057 160 T CA 1.276 63.046 62.100 -0.551 0.000 1.136 160 T CB -0.445 67.787 68.868 -1.061 0.000 0.874 160 T HN 0.355 nan 8.240 nan 0.000 0.466 161 G N 0.141 108.610 108.800 -0.553 0.000 2.404 161 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.214 161 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.214 161 G C 1.053 175.770 174.900 -0.305 0.000 1.189 161 G CA 0.158 44.825 45.100 -0.722 0.000 0.789 161 G HN 0.459 nan 8.290 nan 0.000 0.533 162 Y N 1.668 121.878 120.300 -0.150 0.000 2.639 162 Y HA 0.014 4.564 4.550 -0.000 0.000 0.297 162 Y C 3.044 178.877 175.900 -0.112 0.000 1.151 162 Y CA 1.019 59.078 58.100 -0.068 0.000 1.335 162 Y CB -0.479 37.941 38.460 -0.067 0.000 0.994 162 Y HN 0.112 nan 8.280 nan 0.000 0.548 163 T N -1.319 113.160 114.554 -0.125 0.000 2.867 163 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 163 T C 0.507 174.895 174.700 -0.521 0.000 1.057 163 T CA 1.369 63.226 62.100 -0.405 0.000 1.136 163 T CB -0.333 68.104 68.868 -0.717 0.000 0.874 163 T HN 0.341 nan 8.240 nan 0.000 0.466 164 Y N 0.839 121.243 120.300 0.174 0.000 2.708 164 Y HA 0.484 5.034 4.550 -0.000 0.000 0.287 164 Y C 1.525 177.644 175.900 0.364 0.000 1.145 164 Y CA -0.385 57.889 58.100 0.290 0.000 1.249 164 Y CB -0.262 38.513 38.460 0.526 0.000 1.152 164 Y HN 0.314 nan 8.280 nan 0.000 0.532 165 G N 1.053 110.043 108.800 0.317 0.000 2.498 165 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.245 165 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.245 165 G C -0.469 174.655 174.900 0.372 0.000 1.204 165 G CA -0.370 44.930 45.100 0.334 0.000 0.933 165 G HN 0.357 nan 8.290 nan 0.000 0.574 166 N N 1.133 120.058 118.700 0.374 0.000 2.402 166 N HA 0.339 5.079 4.740 -0.000 0.000 0.252 166 N C 1.011 176.714 175.510 0.321 0.000 1.118 166 N CA -0.365 52.843 53.050 0.263 0.000 0.945 166 N CB 0.133 38.830 38.487 0.351 0.000 1.147 166 N HN 0.429 nan 8.380 nan 0.000 0.495 167 F N 3.486 123.363 119.950 -0.122 0.000 2.307 167 F HA -0.132 4.395 4.527 -0.000 0.000 0.301 167 F C 1.720 177.336 175.800 -0.306 0.000 1.076 167 F CA 1.133 59.011 58.000 -0.202 0.000 1.383 167 F CB -0.365 38.391 39.000 -0.405 0.000 1.055 167 F HN 0.740 nan 8.300 nan 0.000 0.526 168 H N -2.684 116.300 119.070 -0.143 0.000 2.431 168 H HA -0.281 4.275 4.556 -0.000 0.000 0.297 168 H C 1.758 176.878 175.328 -0.348 0.000 1.115 168 H CA 1.681 57.574 56.048 -0.258 0.000 1.277 168 H CB -0.281 29.323 29.762 -0.265 0.000 1.372 168 H HN 0.269 nan 8.280 nan 0.000 0.516 169 Y N 0.523 120.879 120.300 0.093 0.000 2.509 169 Y HA -0.097 4.453 4.550 -0.000 0.000 0.293 169 Y C 1.297 177.217 175.900 0.033 0.000 1.133 169 Y CA 0.073 58.311 58.100 0.229 0.000 1.283 169 Y CB -0.123 38.614 38.460 0.461 0.000 1.001 169 Y HN 0.178 nan 8.280 nan 0.000 0.555 170 N N 2.716 121.025 118.700 -0.651 0.000 2.414 170 N HA -0.062 4.678 4.740 -0.000 0.000 0.268 170 N C -1.658 173.322 175.510 -0.883 0.000 1.286 170 N CA -1.039 50.997 53.050 -1.690 0.000 0.896 170 N CB 0.977 38.094 38.487 -2.284 0.000 1.093 170 N HN 0.081 nan 8.380 nan 0.000 0.480 171 P HA -0.134 nan 4.420 nan 0.000 0.217 171 P C 0.757 177.839 177.300 -0.364 0.000 1.150 171 P CA 1.241 64.069 63.100 -0.454 0.000 0.832 171 P CB 0.109 31.381 31.700 -0.712 0.000 0.787 172 A N -0.526 122.028 122.820 -0.443 0.000 2.066 172 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 172 A C 2.388 179.882 177.584 -0.150 0.000 1.157 172 A CA 1.116 53.039 52.037 -0.190 0.000 0.670 172 A CB -1.761 17.155 19.000 -0.140 0.000 0.804 172 A HN 0.248 nan 8.150 nan 0.000 0.453 173 H N -0.119 118.708 119.070 -0.405 0.000 2.395 173 H HA 0.012 4.568 4.556 -0.000 0.000 0.299 173 H C 1.858 177.032 175.328 -0.256 0.000 1.070 173 H CA 1.756 57.603 56.048 -0.335 0.000 1.356 173 H CB -0.097 29.325 29.762 -0.566 0.000 1.401 173 H HN 0.502 nan 8.280 nan 0.000 0.524 174 M N -0.117 119.387 119.600 -0.161 0.000 2.132 174 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 174 M C 2.338 178.490 176.300 -0.247 0.000 1.065 174 M CA 0.962 56.151 55.300 -0.184 0.000 1.122 174 M CB -0.051 32.472 32.600 -0.129 0.000 1.365 174 M HN 0.152 nan 8.290 nan 0.000 0.411 175 I N 0.971 121.378 120.570 -0.271 0.000 2.226 175 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 175 I C 2.761 178.697 176.117 -0.302 0.000 1.100 175 I CA 1.613 62.662 61.300 -0.418 0.000 1.374 175 I CB -1.502 36.087 38.000 -0.685 0.000 1.057 175 I HN 0.231 nan 8.210 nan 0.000 0.413 176 A N 0.769 123.521 122.820 -0.114 0.000 1.930 176 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 176 A C 2.363 179.996 177.584 0.081 0.000 1.175 176 A CA 1.214 53.322 52.037 0.119 0.000 0.627 176 A CB -0.692 18.393 19.000 0.142 0.000 0.815 176 A HN 0.377 nan 8.150 nan 0.000 0.443 177 I N -0.125 120.322 120.570 -0.205 0.000 2.315 177 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 177 I C 2.617 178.492 176.117 -0.404 0.000 1.117 177 I CA 1.225 62.279 61.300 -0.411 0.000 1.404 177 I CB -0.221 37.419 38.000 -0.600 0.000 1.071 177 I HN 0.242 nan 8.210 nan 0.000 0.419 178 S N 0.852 116.386 115.700 -0.276 0.000 2.351 178 S HA -0.169 4.301 4.470 -0.000 0.000 0.220 178 S C 1.852 176.370 174.600 -0.137 0.000 1.035 178 S CA 1.460 59.526 58.200 -0.225 0.000 1.031 178 S CB -0.505 62.466 63.200 -0.382 0.000 0.928 178 S HN 0.250 nan 8.310 nan 0.000 0.433 179 F N 0.879 120.772 119.950 -0.096 0.000 2.154 179 F HA -0.068 4.459 4.527 -0.000 0.000 0.301 179 F C 1.954 177.693 175.800 -0.101 0.000 1.087 179 F CA 0.746 58.688 58.000 -0.098 0.000 1.274 179 F CB -0.837 38.086 39.000 -0.129 0.000 1.009 179 F HN 0.111 nan 8.300 nan 0.000 0.485 180 F N -0.967 119.030 119.950 0.079 0.000 2.051 180 F HA -0.212 4.315 4.527 -0.000 0.000 0.296 180 F C 2.334 178.220 175.800 0.144 0.000 1.122 180 F CA 1.363 59.384 58.000 0.036 0.000 1.201 180 F CB -1.051 37.878 39.000 -0.118 0.000 0.978 180 F HN -0.160 nan 8.300 nan 0.000 0.472 181 F N 0.320 120.397 119.950 0.211 0.000 2.120 181 F HA -0.221 4.306 4.527 -0.000 0.000 0.300 181 F C 2.606 178.449 175.800 0.072 0.000 1.095 181 F CA 1.619 59.680 58.000 0.102 0.000 1.249 181 F CB -1.888 37.132 39.000 0.033 0.000 0.995 181 F HN -0.079 nan 8.300 nan 0.000 0.480 182 T N -0.534 114.174 114.554 0.257 0.000 2.674 182 T HA -0.246 4.104 4.350 -0.000 0.000 0.265 182 T C 1.799 176.581 174.700 0.137 0.000 1.039 182 T CA 1.677 63.865 62.100 0.147 0.000 1.150 182 T CB -0.666 68.258 68.868 0.093 0.000 0.864 182 T HN 0.236 nan 8.240 nan 0.000 0.427 183 N N 0.925 119.708 118.700 0.139 0.000 2.258 183 N HA -0.117 4.623 4.740 -0.000 0.000 0.187 183 N C 1.666 177.240 175.510 0.106 0.000 1.012 183 N CA 1.304 54.410 53.050 0.093 0.000 0.870 183 N CB -0.192 38.317 38.487 0.036 0.000 0.977 183 N HN 0.394 nan 8.380 nan 0.000 0.434 184 A N 0.384 123.296 122.820 0.153 0.000 1.878 184 A HA 0.048 4.368 4.320 -0.000 0.000 0.213 184 A C 2.161 179.810 177.584 0.110 0.000 1.192 184 A CA 0.599 52.721 52.037 0.141 0.000 0.619 184 A CB -0.788 18.321 19.000 0.182 0.000 0.837 184 A HN 0.419 nan 8.150 nan 0.000 0.446 185 L N -0.268 121.020 121.223 0.109 0.000 2.013 185 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 185 L C 2.723 179.653 176.870 0.100 0.000 1.073 185 L CA 1.906 56.800 54.840 0.091 0.000 0.753 185 L CB -0.477 41.632 42.059 0.083 0.000 0.890 185 L HN 0.397 nan 8.230 nan 0.000 0.432 186 A N 0.017 122.892 122.820 0.093 0.000 1.865 186 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 186 A C 2.185 179.820 177.584 0.085 0.000 1.191 186 A CA 2.090 54.174 52.037 0.078 0.000 0.623 186 A CB -1.031 17.999 19.000 0.050 0.000 0.826 186 A HN 0.518 nan 8.150 nan 0.000 0.444 187 L N -0.377 120.892 121.223 0.077 0.000 2.083 187 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 187 L C 2.714 179.637 176.870 0.089 0.000 1.083 187 L CA 2.087 56.977 54.840 0.084 0.000 0.752 187 L CB -0.566 41.535 42.059 0.069 0.000 0.899 187 L HN 0.371 nan 8.230 nan 0.000 0.433 188 A N -0.610 122.261 122.820 0.085 0.000 1.908 188 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 188 A C 2.237 179.875 177.584 0.091 0.000 1.181 188 A CA 2.117 54.200 52.037 0.076 0.000 0.627 188 A CB -0.804 18.241 19.000 0.074 0.000 0.818 188 A HN 0.503 nan 8.150 nan 0.000 0.445 189 L N -2.019 119.283 121.223 0.132 0.000 2.007 189 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 189 L C 2.655 179.622 176.870 0.162 0.000 1.073 189 L CA 1.653 56.609 54.840 0.194 0.000 0.744 189 L CB -0.773 41.454 42.059 0.280 0.000 0.898 189 L HN 0.635 nan 8.230 nan 0.000 0.435 190 H N 0.143 119.238 119.070 0.042 0.000 2.460 190 H HA -0.153 4.403 4.556 -0.000 0.000 0.297 190 H C 1.894 177.228 175.328 0.010 0.000 1.103 190 H CA 1.577 57.622 56.048 -0.006 0.000 1.292 190 H CB -0.181 29.525 29.762 -0.094 0.000 1.376 190 H HN 0.273 nan 8.280 nan 0.000 0.531 191 G N -0.874 107.815 108.800 -0.185 0.000 2.453 191 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.215 191 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.215 191 G C 1.828 176.648 174.900 -0.134 0.000 1.147 191 G CA 0.399 45.371 45.100 -0.213 0.000 0.802 191 G HN 0.573 nan 8.290 nan 0.000 0.535 192 A N 0.255 123.043 122.820 -0.053 0.000 1.970 192 A HA 0.236 4.556 4.320 -0.000 0.000 0.216 192 A C 2.235 179.785 177.584 -0.057 0.000 1.170 192 A CA 1.141 53.157 52.037 -0.035 0.000 0.645 192 A CB -0.281 18.728 19.000 0.014 0.000 0.816 192 A HN 0.330 nan 8.150 nan 0.000 0.447 193 L N 0.016 121.227 121.223 -0.020 0.000 1.961 193 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 193 L C 2.435 179.268 176.870 -0.062 0.000 1.072 193 L CA 2.023 56.867 54.840 0.006 0.000 0.749 193 L CB -0.690 41.456 42.059 0.146 0.000 0.889 193 L HN 0.159 nan 8.230 nan 0.000 0.432 194 V N -0.236 119.605 119.914 -0.123 0.000 2.453 194 V HA -0.321 3.799 4.120 -0.000 0.000 0.252 194 V C 2.488 178.527 176.094 -0.092 0.000 1.068 194 V CA 2.019 64.252 62.300 -0.111 0.000 1.070 194 V CB -0.629 31.074 31.823 -0.200 0.000 0.664 194 V HN 0.429 nan 8.190 nan 0.000 0.461 195 L N 0.406 121.567 121.223 -0.103 0.000 2.127 195 L HA -0.054 4.286 4.340 -0.000 0.000 0.203 195 L C 2.604 179.420 176.870 -0.090 0.000 1.080 195 L CA 1.422 56.212 54.840 -0.083 0.000 0.768 195 L CB -0.603 41.411 42.059 -0.075 0.000 0.924 195 L HN 0.511 nan 8.230 nan 0.000 0.444 196 S N -0.087 115.544 115.700 -0.115 0.000 2.500 196 S HA -0.052 4.418 4.470 -0.000 0.000 0.239 196 S C 1.784 176.298 174.600 -0.143 0.000 0.989 196 S CA 0.747 58.858 58.200 -0.148 0.000 0.951 196 S CB -0.124 62.934 63.200 -0.236 0.000 0.759 196 S HN 0.352 nan 8.310 nan 0.000 0.523 197 A N 1.659 124.412 122.820 -0.111 0.000 1.887 197 A HA 0.708 5.028 4.320 -0.000 0.000 0.210 197 A C 2.398 179.928 177.584 -0.090 0.000 1.221 197 A CA 0.702 52.681 52.037 -0.097 0.000 0.635 197 A CB -1.250 17.719 19.000 -0.051 0.000 0.881 197 A HN 0.757 nan 8.150 nan 0.000 0.456 198 A N -0.281 122.498 122.820 -0.069 0.000 2.066 198 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 198 A C 0.849 178.397 177.584 -0.059 0.000 1.157 198 A CA 0.824 52.826 52.037 -0.057 0.000 0.670 198 A CB -0.256 18.717 19.000 -0.044 0.000 0.804 198 A HN 0.485 nan 8.150 nan 0.000 0.453 199 N N 0.917 119.576 118.700 -0.067 0.000 2.813 199 N HA 0.223 4.963 4.740 -0.000 0.000 0.282 199 N C -2.989 172.477 175.510 -0.074 0.000 1.748 199 N CA -0.834 52.178 53.050 -0.062 0.000 0.860 199 N CB 1.239 39.694 38.487 -0.053 0.000 1.204 199 N HN 0.365 nan 8.380 nan 0.000 0.490 200 P HA 0.099 nan 4.420 nan 0.000 0.274 200 P C 0.169 177.429 177.300 -0.068 0.000 1.256 200 P CA -0.160 62.886 63.100 -0.090 0.000 0.795 200 P CB 1.406 33.042 31.700 -0.106 0.000 1.038 201 E N -0.125 120.037 120.200 -0.062 0.000 2.516 201 E HA -0.130 4.219 4.350 -0.000 0.000 0.270 201 E C 0.546 177.123 176.600 -0.039 0.000 1.130 201 E CA 0.503 56.876 56.400 -0.045 0.000 1.023 201 E CB 0.180 29.858 29.700 -0.036 0.000 1.004 201 E HN 0.336 nan 8.360 nan 0.000 0.463 202 K N 0.402 120.784 120.400 -0.030 0.000 2.451 202 K HA 0.000 4.320 4.320 -0.000 0.000 0.280 202 K C 0.853 177.439 176.600 -0.023 0.000 1.020 202 K CA 0.942 57.213 56.287 -0.025 0.000 1.008 202 K CB 0.126 32.614 32.500 -0.020 0.000 0.917 202 K HN 0.686 nan 8.250 nan 0.000 0.478 203 G N 3.577 112.363 108.800 -0.023 0.000 2.420 203 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.221 203 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.221 203 G C 0.081 174.966 174.900 -0.024 0.000 1.117 203 G CA 0.095 45.182 45.100 -0.020 0.000 0.657 203 G HN 0.616 nan 8.290 nan 0.000 0.512 204 K N 0.442 120.824 120.400 -0.030 0.000 2.159 204 K HA 0.479 4.798 4.320 -0.000 0.000 0.242 204 K C 0.644 177.217 176.600 -0.045 0.000 1.043 204 K CA 0.030 56.295 56.287 -0.036 0.000 0.856 204 K CB 0.195 32.668 32.500 -0.045 0.000 1.072 204 K HN 0.332 nan 8.250 nan 0.000 0.514 205 L N 1.259 122.450 121.223 -0.053 0.000 2.379 205 L HA 0.301 4.641 4.340 -0.000 0.000 0.269 205 L C 0.639 177.455 176.870 -0.091 0.000 1.084 205 L CA -0.668 54.137 54.840 -0.058 0.000 0.802 205 L CB 0.819 42.852 42.059 -0.043 0.000 1.175 205 L HN 0.529 nan 8.230 nan 0.000 0.448 206 M N 1.754 121.307 119.600 -0.077 0.000 2.255 206 M HA -0.060 4.420 4.480 -0.000 0.000 0.356 206 M C 0.314 176.528 176.300 -0.144 0.000 1.338 206 M CA 0.434 55.679 55.300 -0.091 0.000 0.962 206 M CB 0.319 32.883 32.600 -0.059 0.000 1.877 206 M HN 0.482 nan 8.290 nan 0.000 0.463 207 R N 1.132 121.506 120.500 -0.210 0.000 2.652 207 R HA 0.379 4.719 4.340 -0.000 0.000 0.272 207 R C 0.031 176.249 176.300 -0.136 0.000 1.162 207 R CA 0.016 55.881 56.100 -0.393 0.000 1.199 207 R CB 0.704 30.711 30.300 -0.488 0.000 1.166 207 R HN 0.738 nan 8.270 nan 0.000 0.597 208 T N -2.494 112.090 114.554 0.050 0.000 2.942 208 T HA 0.390 4.740 4.350 -0.000 0.000 0.289 208 T C -1.959 172.846 174.700 0.176 0.000 1.044 208 T CA -1.935 60.254 62.100 0.148 0.000 1.023 208 T CB 1.854 70.837 68.868 0.192 0.000 1.123 208 T HN 0.392 nan 8.240 nan 0.000 0.512 209 P HA -0.118 nan 4.420 nan 0.000 0.222 209 P C 0.356 177.716 177.300 0.100 0.000 1.142 209 P CA 1.177 64.331 63.100 0.090 0.000 0.788 209 P CB -0.008 31.724 31.700 0.053 0.000 0.767 210 D N -0.869 119.594 120.400 0.106 0.000 2.117 210 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 210 D C 1.821 178.142 176.300 0.034 0.000 0.982 210 D CA 1.120 55.142 54.000 0.036 0.000 0.828 210 D CB -0.695 40.089 40.800 -0.028 0.000 0.967 210 D HN 0.342 nan 8.370 nan 0.000 0.464 211 H N 0.413 119.516 119.070 0.054 0.000 2.457 211 H HA 0.026 4.582 4.556 -0.000 0.000 0.294 211 H C 1.735 177.143 175.328 0.134 0.000 1.064 211 H CA 0.914 57.008 56.048 0.077 0.000 1.330 211 H CB 0.050 29.840 29.762 0.046 0.000 1.395 211 H HN 0.232 nan 8.280 nan 0.000 0.541 212 E N 0.556 120.904 120.200 0.246 0.000 1.998 212 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 212 E C 1.726 178.496 176.600 0.284 0.000 1.003 212 E CA 1.137 57.691 56.400 0.257 0.000 0.829 212 E CB -0.031 29.776 29.700 0.179 0.000 0.777 212 E HN 0.437 nan 8.360 nan 0.000 0.460 213 D N 0.321 120.819 120.400 0.163 0.000 2.191 213 D HA -0.194 4.446 4.640 -0.000 0.000 0.190 213 D C 2.022 178.395 176.300 0.122 0.000 1.007 213 D CA 1.773 55.833 54.000 0.101 0.000 0.865 213 D CB -0.597 40.218 40.800 0.024 0.000 0.929 213 D HN 0.161 nan 8.370 nan 0.000 0.447 214 T N 0.831 115.452 114.554 0.112 0.000 2.555 214 T HA -0.224 4.126 4.350 -0.000 0.000 0.264 214 T C 1.689 176.464 174.700 0.125 0.000 1.083 214 T CA 1.351 63.501 62.100 0.084 0.000 1.179 214 T CB -0.821 68.076 68.868 0.049 0.000 0.863 214 T HN 0.148 nan 8.240 nan 0.000 0.412 215 F N 1.020 121.012 119.950 0.070 0.000 2.079 215 F HA -0.256 4.271 4.527 -0.000 0.000 0.296 215 F C 1.821 177.611 175.800 -0.016 0.000 1.084 215 F CA 1.444 59.467 58.000 0.037 0.000 1.236 215 F CB -0.699 38.339 39.000 0.064 0.000 0.984 215 F HN 0.150 nan 8.300 nan 0.000 0.488 216 F N 0.079 119.903 119.950 -0.210 0.000 2.293 216 F HA 0.026 4.553 4.527 -0.000 0.000 0.297 216 F C 2.547 178.230 175.800 -0.196 0.000 1.089 216 F CA 1.179 59.010 58.000 -0.283 0.000 1.377 216 F CB -0.418 38.539 39.000 -0.070 0.000 1.051 216 F HN -0.209 nan 8.300 nan 0.000 0.511 217 R N 0.110 120.630 120.500 0.035 0.000 2.096 217 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 217 R C 1.738 178.009 176.300 -0.048 0.000 1.127 217 R CA 1.611 57.721 56.100 0.015 0.000 0.968 217 R CB -0.378 29.930 30.300 0.014 0.000 0.861 217 R HN 0.197 nan 8.270 nan 0.000 0.440 218 D N 0.412 120.744 120.400 -0.113 0.000 2.144 218 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 218 D C 1.785 177.960 176.300 -0.207 0.000 0.978 218 D CA 0.855 54.774 54.000 -0.135 0.000 0.833 218 D CB -0.036 40.688 40.800 -0.128 0.000 0.961 218 D HN 0.062 nan 8.370 nan 0.000 0.470 219 L N 0.435 121.429 121.223 -0.383 0.000 2.023 219 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 219 L C 1.970 178.705 176.870 -0.225 0.000 1.073 219 L CA 1.383 55.967 54.840 -0.428 0.000 0.745 219 L CB -0.093 41.448 42.059 -0.863 0.000 0.900 219 L HN 0.052 nan 8.230 nan 0.000 0.435 220 V N -4.417 115.419 119.914 -0.129 0.000 3.432 220 V HA 0.580 4.700 4.120 -0.000 0.000 0.298 220 V C 1.081 177.221 176.094 0.077 0.000 1.464 220 V CA 0.233 62.541 62.300 0.012 0.000 1.046 220 V CB -0.185 31.708 31.823 0.118 0.000 0.887 220 V HN 0.538 nan 8.190 nan 0.000 0.441 221 G N -0.099 108.739 108.800 0.064 0.000 2.147 221 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 221 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 221 G C -0.411 174.619 174.900 0.217 0.000 1.005 221 G CA 0.693 45.852 45.100 0.098 0.000 0.713 221 G HN 1.555 nan 8.290 nan 0.000 0.515 222 Y N -0.726 119.616 120.300 0.070 0.000 2.583 222 Y HA 0.552 5.102 4.550 -0.000 0.000 0.330 222 Y C -1.056 174.902 175.900 0.096 0.000 1.185 222 Y CA -0.523 57.618 58.100 0.067 0.000 1.107 222 Y CB 1.298 39.786 38.460 0.046 0.000 1.344 222 Y HN 0.688 nan 8.280 nan 0.000 0.463 223 S N 5.636 120.795 115.700 -0.902 0.000 2.672 223 S HA 0.368 4.838 4.470 -0.000 0.000 0.291 223 S C 0.079 174.126 174.600 -0.923 0.000 1.145 223 S CA -0.564 57.253 58.200 -0.638 0.000 1.013 223 S CB 0.995 64.041 63.200 -0.256 0.000 1.017 223 S HN 0.766 nan 8.310 nan 0.000 0.487 224 I N 5.233 125.470 120.570 -0.556 0.000 2.493 224 I HA 0.305 4.475 4.170 -0.000 0.000 0.254 224 I C 0.971 176.995 176.117 -0.155 0.000 1.160 224 I CA 1.954 63.115 61.300 -0.233 0.000 1.445 224 I CB -0.517 37.471 38.000 -0.020 0.000 1.086 224 I HN 1.075 nan 8.210 nan 0.000 0.433 225 G N -0.859 107.845 108.800 -0.160 0.000 2.712 225 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.686 225 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.686 225 G C 0.562 175.447 174.900 -0.026 0.000 1.181 225 G CA 0.064 45.116 45.100 -0.079 0.000 0.762 225 G HN 0.496 nan 8.290 nan 0.000 0.641 226 T N -0.460 114.098 114.554 0.005 0.000 2.822 226 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 226 T C 2.371 177.079 174.700 0.013 0.000 1.064 226 T CA 2.379 64.508 62.100 0.049 0.000 1.131 226 T CB -0.054 68.833 68.868 0.032 0.000 0.858 226 T HN 1.410 nan 8.240 nan 0.000 0.483 227 L N 0.737 121.943 121.223 -0.028 0.000 2.375 227 L HA 0.488 4.828 4.340 -0.000 0.000 0.215 227 L C 2.448 179.318 176.870 -0.000 0.000 1.108 227 L CA 1.228 56.039 54.840 -0.049 0.000 0.830 227 L CB -0.629 41.398 42.059 -0.053 0.000 0.959 227 L HN 0.356 nan 8.230 nan 0.000 0.457 228 G N -0.370 108.432 108.800 0.003 0.000 2.395 228 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.214 228 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.214 228 G C 1.496 176.393 174.900 -0.005 0.000 1.177 228 G CA 0.695 45.798 45.100 0.006 0.000 0.794 228 G HN 0.338 nan 8.290 nan 0.000 0.532 229 I N 0.481 121.033 120.570 -0.029 0.000 2.361 229 I HA -0.101 4.069 4.170 -0.000 0.000 0.251 229 I C 2.300 178.297 176.117 -0.200 0.000 1.133 229 I CA 1.267 62.494 61.300 -0.122 0.000 1.413 229 I CB -0.122 37.764 38.000 -0.188 0.000 1.073 229 I HN 0.209 nan 8.210 nan 0.000 0.424 230 H N -0.486 118.455 119.070 -0.215 0.000 2.470 230 H HA 0.117 4.673 4.556 0.000 0.000 0.289 230 H C 2.271 177.536 175.328 -0.106 0.000 1.033 230 H CA 0.986 56.918 56.048 -0.193 0.000 1.331 230 H CB 0.024 29.684 29.762 -0.171 0.000 1.414 230 H HN 0.240 nan 8.280 nan 0.000 0.545 231 R N -0.450 120.070 120.500 0.034 0.000 2.075 231 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 231 R C 1.873 178.166 176.300 -0.012 0.000 1.114 231 R CA 0.759 56.869 56.100 0.017 0.000 0.972 231 R CB -0.257 30.053 30.300 0.017 0.000 0.869 231 R HN 0.156 nan 8.270 nan 0.000 0.437 232 L N 0.624 121.834 121.223 -0.022 0.000 2.017 232 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 232 L C 2.120 178.965 176.870 -0.042 0.000 1.073 232 L CA 2.191 57.018 54.840 -0.021 0.000 0.745 232 L CB -1.062 40.987 42.059 -0.018 0.000 0.894 232 L HN 0.201 nan 8.230 nan 0.000 0.432 233 G N -0.434 108.315 108.800 -0.084 0.000 2.446 233 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 233 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 233 G C 1.590 176.446 174.900 -0.073 0.000 1.168 233 G CA 1.012 46.057 45.100 -0.092 0.000 0.771 233 G HN 0.439 nan 8.290 nan 0.000 0.551 234 L N -0.267 120.919 121.223 -0.062 0.000 2.131 234 L HA 0.096 4.436 4.340 -0.000 0.000 0.210 234 L C 2.469 179.275 176.870 -0.106 0.000 1.092 234 L CA 1.452 56.257 54.840 -0.059 0.000 0.759 234 L CB -0.371 41.682 42.059 -0.010 0.000 0.903 234 L HN 0.163 nan 8.230 nan 0.000 0.435 235 L N -1.374 119.793 121.223 -0.093 0.000 2.095 235 L HA -0.054 4.286 4.340 -0.000 0.000 0.204 235 L C 2.293 179.061 176.870 -0.169 0.000 1.080 235 L CA 1.338 56.101 54.840 -0.128 0.000 0.759 235 L CB -0.407 41.609 42.059 -0.072 0.000 0.914 235 L HN 0.215 nan 8.230 nan 0.000 0.439 236 L N -1.693 119.478 121.223 -0.087 0.000 2.042 236 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 236 L C 2.445 179.206 176.870 -0.182 0.000 1.076 236 L CA 1.089 55.903 54.840 -0.044 0.000 0.749 236 L CB -0.647 41.450 42.059 0.063 0.000 0.893 236 L HN 0.216 nan 8.230 nan 0.000 0.432 237 S N 0.301 115.900 115.700 -0.169 0.000 2.436 237 S HA -0.179 4.291 4.470 -0.000 0.000 0.215 237 S C 1.884 176.341 174.600 -0.239 0.000 1.047 237 S CA 1.354 59.429 58.200 -0.209 0.000 1.086 237 S CB -0.632 62.490 63.200 -0.131 0.000 1.072 237 S HN 0.272 nan 8.310 nan 0.000 0.411 238 L N 1.331 122.419 121.223 -0.225 0.000 2.171 238 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 238 L C 2.536 179.357 176.870 -0.082 0.000 1.084 238 L CA 1.225 55.931 54.840 -0.223 0.000 0.771 238 L CB -0.916 40.758 42.059 -0.642 0.000 0.890 238 L HN 0.275 nan 8.230 nan 0.000 0.437 239 S N -0.368 115.169 115.700 -0.272 0.000 2.345 239 S HA -0.105 4.365 4.470 -0.000 0.000 0.220 239 S C 2.237 176.723 174.600 -0.190 0.000 1.031 239 S CA 1.130 59.116 58.200 -0.357 0.000 0.996 239 S CB -0.258 62.305 63.200 -1.063 0.000 0.882 239 S HN 0.518 nan 8.310 nan 0.000 0.445 240 A N 0.814 123.433 122.820 -0.335 0.000 1.986 240 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 240 A C 2.253 179.806 177.584 -0.050 0.000 1.171 240 A CA 1.687 53.585 52.037 -0.231 0.000 0.640 240 A CB -0.784 17.658 19.000 -0.931 0.000 0.811 240 A HN 0.376 nan 8.150 nan 0.000 0.451 241 V N -1.736 118.162 119.914 -0.027 0.000 2.535 241 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 241 V C 2.146 178.331 176.094 0.151 0.000 1.045 241 V CA 1.599 63.979 62.300 0.134 0.000 1.058 241 V CB -0.788 31.128 31.823 0.156 0.000 0.689 241 V HN 0.635 nan 8.190 nan 0.000 0.461 242 F N 0.792 120.760 119.950 0.031 0.000 2.069 242 F HA -0.217 4.310 4.527 0.000 0.000 0.298 242 F C 2.017 177.738 175.800 -0.131 0.000 1.113 242 F CA 1.864 59.811 58.000 -0.089 0.000 1.214 242 F CB -0.510 38.402 39.000 -0.147 0.000 0.978 242 F HN 0.158 nan 8.300 nan 0.000 0.474 243 F N 0.230 120.183 119.950 0.004 0.000 2.269 243 F HA -0.159 4.368 4.527 -0.000 0.000 0.301 243 F C 2.643 178.387 175.800 -0.094 0.000 1.082 243 F CA 1.478 59.438 58.000 -0.067 0.000 1.360 243 F CB -0.988 38.088 39.000 0.126 0.000 1.041 243 F HN -0.068 nan 8.300 nan 0.000 0.512 244 S N -0.205 115.583 115.700 0.147 0.000 2.355 244 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 244 S C 2.407 177.034 174.600 0.044 0.000 1.031 244 S CA 1.018 59.293 58.200 0.125 0.000 0.993 244 S CB -0.675 62.653 63.200 0.214 0.000 0.859 244 S HN 0.361 nan 8.310 nan 0.000 0.453 245 A N 1.153 123.953 122.820 -0.033 0.000 1.933 245 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 245 A C 2.131 179.637 177.584 -0.129 0.000 1.175 245 A CA 1.314 53.315 52.037 -0.060 0.000 0.628 245 A CB -0.695 18.235 19.000 -0.117 0.000 0.814 245 A HN 0.413 nan 8.150 nan 0.000 0.444 246 L N 0.318 121.363 121.223 -0.298 0.000 2.017 246 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 246 L C 2.724 179.512 176.870 -0.136 0.000 1.073 246 L CA 2.315 56.971 54.840 -0.306 0.000 0.745 246 L CB -0.631 41.124 42.059 -0.507 0.000 0.894 246 L HN 0.663 nan 8.230 nan 0.000 0.432 247 C N -0.888 118.357 119.300 -0.090 0.000 2.409 247 C HA -0.110 4.350 4.460 -0.000 0.000 0.288 247 C C 2.335 177.311 174.990 -0.023 0.000 1.395 247 C CA 0.509 59.457 59.018 -0.117 0.000 1.792 247 C CB -0.883 26.783 27.740 -0.123 0.000 1.847 247 C HN 0.600 nan 8.230 nan 0.000 0.534 248 M N -0.110 119.533 119.600 0.070 0.000 2.615 248 M HA 0.265 4.745 4.480 -0.000 0.000 0.262 248 M C 2.023 178.407 176.300 0.139 0.000 1.198 248 M CA 0.640 56.044 55.300 0.174 0.000 1.165 248 M CB -0.885 31.854 32.600 0.230 0.000 1.310 248 M HN 0.454 nan 8.290 nan 0.000 0.494 249 I N 1.479 122.096 120.570 0.077 0.000 2.394 249 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 249 I C 2.066 178.222 176.117 0.066 0.000 1.136 249 I CA 1.049 62.391 61.300 0.069 0.000 1.425 249 I CB 0.147 38.156 38.000 0.014 0.000 1.079 249 I HN 0.222 nan 8.210 nan 0.000 0.425 250 I N -2.733 117.875 120.570 0.064 0.000 3.059 250 I HA 0.030 4.200 4.170 -0.000 0.000 0.270 250 I C 0.498 176.727 176.117 0.188 0.000 1.238 250 I CA 0.370 61.731 61.300 0.102 0.000 1.478 250 I CB -0.526 37.521 38.000 0.078 0.000 1.097 250 I HN -0.093 nan 8.210 nan 0.000 0.455 251 T N 2.818 117.494 114.554 0.203 0.000 2.739 251 T HA 0.507 4.857 4.350 -0.000 0.000 0.298 251 T C 0.869 175.564 174.700 -0.008 0.000 0.929 251 T CA 0.532 62.737 62.100 0.174 0.000 1.014 251 T CB 0.745 69.783 68.868 0.284 0.000 0.914 251 T HN 0.706 nan 8.240 nan 0.000 0.509 252 G N 2.743 111.530 108.800 -0.021 0.000 2.148 252 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.203 252 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.203 252 G C 0.691 175.629 174.900 0.064 0.000 0.993 252 G CA 0.679 45.808 45.100 0.048 0.000 0.661 252 G HN 0.888 nan 8.290 nan 0.000 0.518 253 T N -2.280 112.343 114.554 0.115 0.000 3.449 253 T HA 0.340 4.690 4.350 -0.000 0.000 0.268 253 T C 2.264 177.060 174.700 0.159 0.000 0.996 253 T CA 1.012 63.180 62.100 0.113 0.000 1.125 253 T CB -0.387 68.522 68.868 0.068 0.000 1.172 253 T HN 1.017 nan 8.240 nan 0.000 0.430 254 I N -3.081 117.568 120.570 0.132 0.000 3.968 254 I HA 0.507 4.677 4.170 -0.000 0.000 0.328 254 I C 0.178 176.356 176.117 0.100 0.000 1.290 254 I CA -0.659 60.710 61.300 0.115 0.000 1.163 254 I CB 0.622 38.680 38.000 0.095 0.000 1.024 254 I HN 0.331 nan 8.210 nan 0.000 0.413 255 W N 2.572 123.753 121.300 -0.198 0.000 3.326 255 W HA 0.294 4.954 4.660 -0.000 0.000 0.333 255 W C -1.742 174.536 176.519 -0.402 0.000 1.108 255 W CA -0.866 56.190 57.345 -0.482 0.000 1.245 255 W CB 1.882 30.967 29.460 -0.625 0.000 1.331 255 W HN 0.131 nan 8.180 nan 0.000 0.464 256 F N 1.358 120.939 119.950 -0.614 0.000 2.781 256 F HA 0.394 4.921 4.527 -0.000 0.000 0.322 256 F C 0.271 175.879 175.800 -0.319 0.000 1.108 256 F CA -0.581 57.245 58.000 -0.291 0.000 1.179 256 F CB -0.231 38.691 39.000 -0.131 0.000 1.072 256 F HN -0.173 nan 8.300 nan 0.000 0.545 257 D N 0.790 120.646 120.400 -0.907 0.000 2.478 257 D HA 0.143 4.783 4.640 -0.000 0.000 0.263 257 D C 0.056 176.256 176.300 -0.166 0.000 1.153 257 D CA -0.344 53.341 54.000 -0.526 0.000 1.038 257 D CB 0.647 40.975 40.800 -0.787 0.000 1.120 257 D HN 0.020 nan 8.370 nan 0.000 0.564 258 Q N -0.117 119.713 119.800 0.051 0.000 2.333 258 Q HA -0.100 4.240 4.340 -0.000 0.000 0.299 258 Q C 0.772 177.076 176.000 0.506 0.000 1.067 258 Q CA 0.556 56.524 55.803 0.275 0.000 0.943 258 Q CB 0.624 29.492 28.738 0.217 0.000 1.233 258 Q HN 0.581 nan 8.270 nan 0.000 0.401 259 W N 1.680 123.356 121.300 0.627 0.000 2.418 259 W HA -0.120 4.540 4.660 -0.000 0.000 0.292 259 W C 2.084 178.922 176.519 0.532 0.000 1.213 259 W CA 0.678 58.373 57.345 0.583 0.000 1.283 259 W CB -0.040 29.637 29.460 0.363 0.000 1.119 259 W HN 0.564 nan 8.180 nan 0.000 0.542 260 V N 0.866 121.124 119.914 0.574 0.000 2.568 260 V HA -0.278 3.842 4.120 -0.000 0.000 0.253 260 V C 1.425 177.740 176.094 0.368 0.000 1.072 260 V CA 2.361 64.772 62.300 0.185 0.000 1.084 260 V CB -0.433 31.172 31.823 -0.364 0.000 0.676 260 V HN 0.074 nan 8.190 nan 0.000 0.469 261 D N -1.404 119.253 120.400 0.428 0.000 2.277 261 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 261 D C 1.547 178.142 176.300 0.491 0.000 0.962 261 D CA 1.042 55.276 54.000 0.389 0.000 0.865 261 D CB -0.231 40.759 40.800 0.317 0.000 0.939 261 D HN 0.802 nan 8.370 nan 0.000 0.510 262 W N 0.595 122.115 121.300 0.366 0.000 2.350 262 W HA -0.196 4.464 4.660 -0.000 0.000 0.289 262 W C 1.148 177.699 176.519 0.053 0.000 1.215 262 W CA 0.912 58.220 57.345 -0.062 0.000 1.236 262 W CB -0.520 28.466 29.460 -0.790 0.000 1.130 262 W HN -0.047 nan 8.180 nan 0.000 0.541 263 W N 0.684 122.143 121.300 0.266 0.000 2.848 263 W HA -0.028 4.632 4.660 -0.000 0.000 0.241 263 W C 2.270 178.685 176.519 -0.174 0.000 1.289 263 W CA 0.939 58.282 57.345 -0.003 0.000 1.396 263 W CB -0.709 28.840 29.460 0.147 0.000 1.138 263 W HN 0.029 nan 8.180 nan 0.000 0.677 264 Q N 0.151 120.003 119.800 0.086 0.000 2.167 264 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 264 Q C 2.251 178.228 176.000 -0.037 0.000 0.970 264 Q CA 1.601 57.429 55.803 0.042 0.000 0.855 264 Q CB -0.726 28.063 28.738 0.085 0.000 0.911 264 Q HN 0.634 nan 8.270 nan 0.000 0.438 265 W N -0.083 121.108 121.300 -0.180 0.000 2.331 265 W HA -0.249 4.411 4.660 -0.000 0.000 0.291 265 W C 1.372 177.845 176.519 -0.077 0.000 1.214 265 W CA 0.492 57.717 57.345 -0.201 0.000 1.228 265 W CB -1.112 28.111 29.460 -0.394 0.000 1.135 265 W HN 0.345 nan 8.180 nan 0.000 0.537 266 W N 1.893 122.521 121.300 -1.121 0.000 2.441 266 W HA -0.111 4.549 4.660 -0.000 0.000 0.302 266 W C 2.356 178.685 176.519 -0.316 0.000 1.191 266 W CA 1.951 58.674 57.345 -1.036 0.000 1.327 266 W CB -0.854 27.923 29.460 -1.138 0.000 1.128 266 W HN -0.187 nan 8.180 nan 0.000 0.522 267 V N 2.568 122.398 119.914 -0.140 0.000 2.667 267 V HA -0.114 4.006 4.120 -0.000 0.000 0.252 267 V C 1.432 177.497 176.094 -0.049 0.000 1.065 267 V CA 1.483 63.695 62.300 -0.146 0.000 1.083 267 V CB -0.455 31.335 31.823 -0.055 0.000 0.692 267 V HN -0.107 nan 8.190 nan 0.000 0.468 268 K N 1.139 121.505 120.400 -0.057 0.000 2.708 268 K HA 0.335 4.655 4.320 -0.000 0.000 0.219 268 K C -0.112 176.405 176.600 -0.138 0.000 1.068 268 K CA -0.044 56.215 56.287 -0.047 0.000 1.212 268 K CB -0.314 32.174 32.500 -0.020 0.000 0.978 268 K HN 0.420 nan 8.250 nan 0.000 0.475 269 L N 1.788 122.850 121.223 -0.268 0.000 2.313 269 L HA 0.113 4.453 4.340 -0.000 0.000 0.282 269 L C -1.229 175.174 176.870 -0.778 0.000 1.092 269 L CA -1.770 52.619 54.840 -0.752 0.000 0.831 269 L CB 0.839 41.989 42.059 -1.514 0.000 1.159 269 L HN -0.069 nan 8.230 nan 0.000 0.442 270 P HA -0.278 nan 4.420 nan 0.000 0.222 270 P C 1.060 178.274 177.300 -0.143 0.000 1.159 270 P CA 1.822 64.789 63.100 -0.220 0.000 0.920 270 P CB -0.079 31.599 31.700 -0.037 0.000 0.793 271 W N -0.841 120.211 121.300 -0.413 0.000 2.302 271 W HA -0.155 4.505 4.660 -0.000 0.000 0.320 271 W C 1.989 178.375 176.519 -0.222 0.000 1.241 271 W CA 1.399 58.496 57.345 -0.413 0.000 1.264 271 W CB -2.588 26.459 29.460 -0.689 0.000 1.154 271 W HN 0.319 nan 8.180 nan 0.000 0.483 272 W N -1.571 119.738 121.300 0.014 0.000 2.998 272 W HA 0.706 5.366 4.660 -0.000 0.000 0.336 272 W C 1.918 178.379 176.519 -0.097 0.000 1.112 272 W CA -0.550 56.769 57.345 -0.043 0.000 1.682 272 W CB -1.507 27.907 29.460 -0.078 0.000 1.065 272 W HN -0.095 nan 8.180 nan 0.000 0.570 273 A N 1.929 124.868 122.820 0.198 0.000 2.054 273 A HA -0.335 3.985 4.320 -0.000 0.000 0.223 273 A C 1.519 179.143 177.584 0.067 0.000 1.169 273 A CA 2.615 54.714 52.037 0.104 0.000 0.655 273 A CB -0.855 18.138 19.000 -0.011 0.000 0.812 273 A HN 0.524 nan 8.150 nan 0.000 0.462 274 N N -1.386 117.355 118.700 0.069 0.000 2.332 274 N HA 0.192 4.932 4.740 -0.000 0.000 0.190 274 N C -0.174 175.368 175.510 0.052 0.000 1.117 274 N CA -0.325 52.753 53.050 0.047 0.000 0.883 274 N CB 0.297 38.805 38.487 0.034 0.000 1.089 274 N HN 0.257 nan 8.380 nan 0.000 0.480 275 I N 3.897 124.514 120.570 0.079 0.000 2.996 275 I HA -0.047 4.123 4.170 -0.000 0.000 0.310 275 I C -1.705 174.439 176.117 0.044 0.000 1.225 275 I CA -0.998 60.344 61.300 0.071 0.000 1.442 275 I CB -0.873 37.191 38.000 0.106 0.000 1.334 275 I HN 0.128 nan 8.210 nan 0.000 0.550 276 P HA 0.521 nan 4.420 nan 0.000 0.279 276 P C 0.115 177.423 177.300 0.012 0.000 1.252 276 P CA 0.161 63.272 63.100 0.018 0.000 0.811 276 P CB 1.825 33.534 31.700 0.016 0.000 1.035 277 G N -0.675 108.128 108.800 0.004 0.000 2.447 277 G HA2 0.375 4.335 3.960 -0.000 0.000 0.220 277 G HA3 0.375 4.335 3.960 -0.000 0.000 0.220 277 G C 0.046 174.938 174.900 -0.013 0.000 1.261 277 G CA 0.109 45.208 45.100 -0.002 0.000 1.000 277 G HN 1.026 nan 8.290 nan 0.000 0.515 278 G N -1.406 107.383 108.800 -0.018 0.000 2.564 278 G HA2 0.014 3.974 3.960 -0.000 0.000 0.273 278 G HA3 0.014 3.974 3.960 -0.000 0.000 0.273 278 G C 0.896 175.779 174.900 -0.028 0.000 1.242 278 G CA 1.063 46.144 45.100 -0.031 0.000 0.951 278 G HN 1.619 nan 8.290 nan 0.000 0.564 279 I N 1.240 121.787 120.570 -0.037 0.000 3.339 279 I HA 0.162 4.332 4.170 -0.000 0.000 0.285 279 I C 1.330 177.431 176.117 -0.027 0.000 1.201 279 I CA 0.507 61.790 61.300 -0.029 0.000 1.434 279 I CB -0.986 36.994 38.000 -0.033 0.000 1.152 279 I HN 0.395 nan 8.210 nan 0.000 0.443 280 N N 0.000 118.678 118.700 -0.037 0.000 1.763 280 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 280 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 280 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 280 N HN 0.000 nan 8.380 nan 0.000 0.667