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 1k6n_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 HAATFFRDLV 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 0.000 177.530 177.584 -0.090 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 2 L N 1.976 123.130 121.223 -0.114 0.000 2.331 2 L HA 0.556 4.896 4.340 -0.000 0.000 0.275 2 L C -0.331 176.416 176.870 -0.204 0.000 1.022 2 L CA -0.723 54.014 54.840 -0.172 0.000 0.812 2 L CB 1.508 43.465 42.059 -0.171 0.000 1.257 2 L HN 0.353 nan 8.230 nan 0.000 0.435 3 L N 1.144 122.179 121.223 -0.312 0.000 2.467 3 L HA 0.009 4.349 4.340 -0.000 0.000 0.270 3 L C 1.693 178.313 176.870 -0.417 0.000 1.205 3 L CA 0.030 54.602 54.840 -0.448 0.000 0.828 3 L CB 1.313 42.871 42.059 -0.834 0.000 1.101 3 L HN 0.883 nan 8.230 nan 0.000 0.479 4 S N 1.441 116.964 115.700 -0.296 0.000 2.462 4 S HA -0.220 4.250 4.470 -0.000 0.000 0.243 4 S C 0.905 175.497 174.600 -0.014 0.000 1.003 4 S CA 1.355 59.496 58.200 -0.099 0.000 0.970 4 S CB -0.518 62.699 63.200 0.029 0.000 0.762 4 S HN 0.649 nan 8.310 nan 0.000 0.510 5 F N -0.568 119.397 119.950 0.025 0.000 2.735 5 F HA 0.630 5.157 4.527 -0.000 0.000 0.308 5 F C 1.297 177.184 175.800 0.145 0.000 1.112 5 F CA -1.041 56.998 58.000 0.065 0.000 1.235 5 F CB -0.201 38.861 39.000 0.103 0.000 1.027 5 F HN 0.143 nan 8.300 nan 0.000 0.528 6 E N 1.305 121.467 120.200 -0.064 0.000 2.170 6 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 6 E C 2.343 178.981 176.600 0.064 0.000 0.981 6 E CA 0.511 56.924 56.400 0.022 0.000 0.830 6 E CB 0.062 29.632 29.700 -0.217 0.000 0.775 6 E HN 0.461 nan 8.360 nan 0.000 0.470 7 R N 1.291 121.769 120.500 -0.037 0.000 2.091 7 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 7 R C 2.268 178.517 176.300 -0.084 0.000 1.136 7 R CA 2.163 58.214 56.100 -0.081 0.000 0.959 7 R CB -0.214 30.041 30.300 -0.075 0.000 0.856 7 R HN 0.066 nan 8.270 nan 0.000 0.437 8 K N -1.156 119.163 120.400 -0.134 0.000 2.442 8 K HA -0.154 4.166 4.320 -0.000 0.000 0.198 8 K C 0.850 177.273 176.600 -0.296 0.000 1.042 8 K CA 1.299 57.444 56.287 -0.235 0.000 0.958 8 K CB -0.049 32.260 32.500 -0.318 0.000 0.766 8 K HN 0.295 nan 8.250 nan 0.000 0.474 9 Y N 1.243 121.540 120.300 -0.006 0.000 2.503 9 Y HA 0.199 4.749 4.550 0.000 0.000 0.278 9 Y C 0.793 176.698 175.900 0.007 0.000 1.111 9 Y CA -0.138 57.969 58.100 0.012 0.000 1.270 9 Y CB 0.394 38.870 38.460 0.027 0.000 1.063 9 Y HN -0.131 nan 8.280 nan 0.000 0.548 10 R N 1.932 122.461 120.500 0.048 0.000 4.556 10 R HA 0.171 4.511 4.340 -0.000 0.000 0.197 10 R C -0.454 175.914 176.300 0.113 0.000 1.791 10 R CA -0.138 55.923 56.100 -0.066 0.000 1.526 10 R CB -0.634 29.414 30.300 -0.421 0.000 1.410 10 R HN 0.047 nan 8.270 nan 0.000 0.826 11 V N -1.307 118.727 119.914 0.200 0.000 2.834 11 V HA 0.574 4.694 4.120 -0.000 0.000 0.313 11 V C -2.216 174.030 176.094 0.253 0.000 1.060 11 V CA -2.825 59.584 62.300 0.182 0.000 0.989 11 V CB 1.302 33.197 31.823 0.120 0.000 1.041 11 V HN 0.178 nan 8.190 nan 0.000 0.459 12 P HA 0.558 nan 4.420 nan 0.000 0.272 12 P C 0.273 177.663 177.300 0.150 0.000 1.223 12 P CA 1.217 64.434 63.100 0.194 0.000 0.784 12 P CB 0.680 32.468 31.700 0.148 0.000 0.923 13 G N -0.148 108.737 108.800 0.141 0.000 2.555 13 G HA2 0.388 4.348 3.960 -0.000 0.000 0.686 13 G HA3 0.388 4.348 3.960 -0.000 0.000 0.686 13 G C 0.212 175.167 174.900 0.092 0.000 1.275 13 G CA 0.239 45.404 45.100 0.108 0.000 0.871 13 G HN 1.066 nan 8.290 nan 0.000 0.603 14 G N -2.004 106.847 108.800 0.084 0.000 2.195 14 G HA2 0.176 4.136 3.960 -0.000 0.000 0.224 14 G HA3 0.176 4.136 3.960 -0.000 0.000 0.224 14 G C 0.992 175.947 174.900 0.092 0.000 0.990 14 G CA 1.169 46.313 45.100 0.073 0.000 0.639 14 G HN 2.729 nan 8.290 nan 0.000 0.514 15 T N -0.100 114.527 114.554 0.122 0.000 2.930 15 T HA 0.581 4.931 4.350 -0.000 0.000 0.306 15 T C 1.662 176.453 174.700 0.151 0.000 1.045 15 T CA 0.178 62.380 62.100 0.171 0.000 1.134 15 T CB 1.722 70.704 68.868 0.191 0.000 0.961 15 T HN 0.212 nan 8.240 nan 0.000 0.545 16 L N 1.895 123.239 121.223 0.202 0.000 2.127 16 L HA 0.208 4.548 4.340 -0.000 0.000 0.203 16 L C 0.457 177.419 176.870 0.154 0.000 1.080 16 L CA 0.424 55.376 54.840 0.187 0.000 0.768 16 L CB 0.222 42.443 42.059 0.270 0.000 0.924 16 L HN 0.491 nan 8.230 nan 0.000 0.444 17 V N -0.555 119.455 119.914 0.160 0.000 2.531 17 V HA 0.579 4.699 4.120 -0.000 0.000 0.301 17 V C 0.492 176.546 176.094 -0.065 0.000 1.034 17 V CA -0.067 62.188 62.300 -0.076 0.000 0.865 17 V CB 1.259 32.832 31.823 -0.417 0.000 0.995 17 V HN 0.420 nan 8.190 nan 0.000 0.424 18 G N 3.525 112.286 108.800 -0.065 0.000 2.131 18 G HA2 0.087 4.047 3.960 -0.000 0.000 0.223 18 G HA3 0.087 4.047 3.960 -0.000 0.000 0.223 18 G C 0.977 175.919 174.900 0.069 0.000 0.990 18 G CA 0.435 45.548 45.100 0.021 0.000 0.671 18 G HN 2.120 nan 8.290 nan 0.000 0.521 19 G N 1.131 109.966 108.800 0.060 0.000 2.634 19 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.309 19 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.309 19 G C 1.120 176.067 174.900 0.078 0.000 1.265 19 G CA 1.211 46.346 45.100 0.059 0.000 0.998 19 G HN 1.875 nan 8.290 nan 0.000 0.551 20 N N 1.237 119.967 118.700 0.049 0.000 2.398 20 N HA 0.118 4.858 4.740 -0.000 0.000 0.188 20 N C 2.292 177.820 175.510 0.030 0.000 1.122 20 N CA 0.934 54.023 53.050 0.065 0.000 0.866 20 N CB 0.230 38.751 38.487 0.057 0.000 0.970 20 N HN 0.616 nan 8.380 nan 0.000 0.462 21 L N -0.138 121.040 121.223 -0.074 0.000 1.956 21 L HA -0.129 4.211 4.340 -0.000 0.000 0.216 21 L C 1.000 177.633 176.870 -0.395 0.000 1.073 21 L CA 1.807 56.434 54.840 -0.355 0.000 0.762 21 L CB -0.245 41.420 42.059 -0.657 0.000 0.889 21 L HN 0.054 nan 8.230 nan 0.000 0.433 22 F N -1.733 118.284 119.950 0.111 0.000 2.641 22 F HA 0.129 4.656 4.527 0.000 0.000 0.302 22 F C 0.492 175.958 175.800 -0.557 0.000 1.098 22 F CA -0.749 57.162 58.000 -0.148 0.000 1.318 22 F CB -0.308 38.549 39.000 -0.239 0.000 1.035 22 F HN -0.033 nan 8.300 nan 0.000 0.551 23 D N 2.366 122.765 120.400 -0.001 0.000 2.489 23 D HA 0.192 4.832 4.640 -0.000 0.000 0.237 23 D C -0.458 175.877 176.300 0.058 0.000 1.212 23 D CA 0.393 54.390 54.000 -0.005 0.000 1.058 23 D CB -0.566 40.326 40.800 0.152 0.000 1.098 23 D HN 0.199 nan 8.370 nan 0.000 0.509 24 F N -0.251 119.514 119.950 -0.308 0.000 2.858 24 F HA 0.575 5.102 4.527 -0.000 0.000 0.319 24 F C -1.389 174.192 175.800 -0.366 0.000 1.166 24 F CA -1.578 56.333 58.000 -0.149 0.000 0.899 24 F CB 0.805 39.832 39.000 0.045 0.000 1.332 24 F HN -0.101 nan 8.300 nan 0.000 0.461 25 W N 0.409 121.904 121.300 0.326 0.000 2.762 25 W HA 0.761 5.421 4.660 -0.000 0.000 0.355 25 W C -1.379 175.306 176.519 0.277 0.000 1.124 25 W CA -1.236 56.242 57.345 0.220 0.000 1.141 25 W CB 2.164 31.754 29.460 0.217 0.000 1.432 25 W HN 0.361 nan 8.180 nan 0.000 0.586 26 V N 2.045 122.234 119.914 0.458 0.000 2.439 26 V HA 0.448 4.568 4.120 -0.000 0.000 0.277 26 V C 0.594 176.911 176.094 0.372 0.000 1.008 26 V CA 0.318 62.818 62.300 0.332 0.000 0.846 26 V CB 0.616 32.568 31.823 0.215 0.000 1.031 26 V HN 0.966 nan 8.190 nan 0.000 0.441 27 G N 7.560 116.531 108.800 0.285 0.000 2.550 27 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.277 27 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.277 27 G C -1.204 173.817 174.900 0.201 0.000 1.190 27 G CA 0.345 45.580 45.100 0.225 0.000 0.971 27 G HN 0.535 nan 8.290 nan 0.000 0.559 28 P HA 0.159 nan 4.420 nan 0.000 0.221 28 P C 0.836 178.165 177.300 0.049 0.000 1.150 28 P CA 0.852 63.917 63.100 -0.058 0.000 0.800 28 P CB -0.050 31.479 31.700 -0.285 0.000 0.787 29 F N -0.705 119.396 119.950 0.251 0.000 2.471 29 F HA 0.163 4.690 4.527 -0.000 0.000 0.353 29 F C 1.042 177.025 175.800 0.305 0.000 1.113 29 F CA -0.266 57.877 58.000 0.239 0.000 1.262 29 F CB -0.139 38.936 39.000 0.126 0.000 1.146 29 F HN -0.120 nan 8.300 nan 0.000 0.578 30 Y N 2.834 123.237 120.300 0.173 0.000 2.320 30 Y HA 0.443 4.993 4.550 -0.000 0.000 0.334 30 Y C 0.133 175.874 175.900 -0.265 0.000 1.055 30 Y CA -0.742 57.152 58.100 -0.344 0.000 1.143 30 Y CB 0.883 39.110 38.460 -0.388 0.000 1.193 30 Y HN 0.425 nan 8.280 nan 0.000 0.477 31 V N 4.723 123.920 119.914 -1.195 0.000 2.450 31 V HA 0.378 4.498 4.120 -0.000 0.000 0.222 31 V C 1.021 176.502 176.094 -1.021 0.000 1.102 31 V CA 0.791 62.542 62.300 -0.914 0.000 1.102 31 V CB -1.279 29.985 31.823 -0.933 0.000 0.715 31 V HN 1.209 nan 8.190 nan 0.000 0.491 32 G N -0.742 107.325 108.800 -1.222 0.000 2.819 32 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.682 32 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.682 32 G C -0.004 174.757 174.900 -0.232 0.000 1.481 32 G CA 0.222 45.056 45.100 -0.444 0.000 0.904 32 G HN 0.576 nan 8.290 nan 0.000 0.563 33 F N 0.735 120.542 119.950 -0.238 0.000 2.091 33 F HA 0.010 4.537 4.527 0.000 0.000 0.299 33 F C 2.353 177.800 175.800 -0.589 0.000 1.103 33 F CA 2.649 60.218 58.000 -0.719 0.000 1.228 33 F CB -0.346 38.300 39.000 -0.589 0.000 0.984 33 F HN 0.346 nan 8.300 nan 0.000 0.477 34 F N 0.613 120.379 119.950 -0.306 0.000 2.502 34 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 34 F C 2.585 178.250 175.800 -0.225 0.000 1.111 34 F CA 0.878 58.709 58.000 -0.283 0.000 1.445 34 F CB -1.266 37.727 39.000 -0.012 0.000 1.081 34 F HN 0.082 nan 8.300 nan 0.000 0.558 35 G N 0.163 108.890 108.800 -0.122 0.000 2.421 35 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 35 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 35 G C 1.792 176.620 174.900 -0.119 0.000 1.171 35 G CA 1.267 46.285 45.100 -0.135 0.000 0.775 35 G HN 0.240 nan 8.290 nan 0.000 0.543 36 V N 1.605 121.332 119.914 -0.312 0.000 2.307 36 V HA -0.088 4.032 4.120 -0.000 0.000 0.245 36 V C 3.327 179.303 176.094 -0.197 0.000 1.045 36 V CA 1.901 64.034 62.300 -0.279 0.000 1.024 36 V CB -1.028 30.464 31.823 -0.551 0.000 0.651 36 V HN 0.487 nan 8.190 nan 0.000 0.449 37 A N 1.034 123.600 122.820 -0.423 0.000 1.859 37 A HA -0.335 3.985 4.320 -0.000 0.000 0.217 37 A C 2.568 180.307 177.584 0.259 0.000 1.198 37 A CA 3.320 55.241 52.037 -0.194 0.000 0.629 37 A CB -1.376 17.505 19.000 -0.198 0.000 0.830 37 A HN 0.637 nan 8.150 nan 0.000 0.446 38 T N -3.005 111.726 114.554 0.295 0.000 2.759 38 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 38 T C 1.706 176.578 174.700 0.288 0.000 1.042 38 T CA 1.830 64.156 62.100 0.377 0.000 1.140 38 T CB -0.532 68.579 68.868 0.405 0.000 0.864 38 T HN 0.388 nan 8.240 nan 0.000 0.455 39 F N 1.365 121.375 119.950 0.101 0.000 2.095 39 F HA 0.016 4.543 4.527 0.000 0.000 0.298 39 F C 1.860 177.674 175.800 0.023 0.000 1.104 39 F CA 1.234 59.259 58.000 0.041 0.000 1.232 39 F CB -0.910 38.089 39.000 -0.003 0.000 0.987 39 F HN 0.259 nan 8.300 nan 0.000 0.475 40 F N -0.066 119.769 119.950 -0.193 0.000 2.075 40 F HA -0.218 4.309 4.527 0.000 0.000 0.297 40 F C 1.963 177.523 175.800 -0.400 0.000 1.113 40 F CA 1.810 59.586 58.000 -0.373 0.000 1.218 40 F CB -1.027 37.748 39.000 -0.375 0.000 0.984 40 F HN -0.039 nan 8.300 nan 0.000 0.472 41 F N 0.772 120.572 119.950 -0.251 0.000 2.171 41 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 41 F C 2.582 178.145 175.800 -0.397 0.000 1.090 41 F CA 1.285 59.076 58.000 -0.349 0.000 1.293 41 F CB -1.346 37.573 39.000 -0.134 0.000 1.013 41 F HN 0.117 nan 8.300 nan 0.000 0.486 42 A N -0.342 122.385 122.820 -0.155 0.000 1.929 42 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 42 A C 2.388 179.765 177.584 -0.345 0.000 1.176 42 A CA 1.351 53.256 52.037 -0.219 0.000 0.628 42 A CB -1.137 17.773 19.000 -0.149 0.000 0.816 42 A HN 0.276 nan 8.150 nan 0.000 0.444 43 A N -0.293 122.195 122.820 -0.553 0.000 1.855 43 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 43 A C 2.099 179.443 177.584 -0.399 0.000 1.191 43 A CA 1.696 53.401 52.037 -0.553 0.000 0.613 43 A CB -0.700 17.844 19.000 -0.760 0.000 0.829 43 A HN 0.557 nan 8.150 nan 0.000 0.442 44 L N 0.276 121.198 121.223 -0.502 0.000 1.989 44 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 44 L C 2.481 179.207 176.870 -0.240 0.000 1.071 44 L CA 2.476 57.070 54.840 -0.411 0.000 0.749 44 L CB -1.353 40.328 42.059 -0.629 0.000 0.890 44 L HN 0.338 nan 8.230 nan 0.000 0.431 45 G N -0.565 108.093 108.800 -0.238 0.000 2.446 45 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 45 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 45 G C 1.697 176.523 174.900 -0.123 0.000 1.168 45 G CA 1.232 46.227 45.100 -0.175 0.000 0.771 45 G HN 0.468 nan 8.290 nan 0.000 0.551 46 I N 0.293 120.783 120.570 -0.134 0.000 2.315 46 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 46 I C 2.616 178.721 176.117 -0.021 0.000 1.117 46 I CA 0.445 61.700 61.300 -0.076 0.000 1.404 46 I CB -0.076 37.869 38.000 -0.091 0.000 1.071 46 I HN 0.167 nan 8.210 nan 0.000 0.419 47 I N 0.249 120.792 120.570 -0.046 0.000 2.076 47 I HA -0.344 3.826 4.170 -0.000 0.000 0.237 47 I C 2.392 178.572 176.117 0.105 0.000 1.059 47 I CA 1.657 62.961 61.300 0.008 0.000 1.317 47 I CB -0.290 37.681 38.000 -0.048 0.000 1.037 47 I HN 0.149 nan 8.210 nan 0.000 0.398 48 L N 0.252 121.536 121.223 0.100 0.000 2.081 48 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 48 L C 2.494 179.443 176.870 0.132 0.000 1.080 48 L CA 1.528 56.478 54.840 0.185 0.000 0.754 48 L CB -0.584 41.516 42.059 0.068 0.000 0.893 48 L HN 0.313 nan 8.230 nan 0.000 0.433 49 I N -0.306 120.305 120.570 0.069 0.000 2.226 49 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 49 I C 2.791 178.964 176.117 0.094 0.000 1.100 49 I CA 1.135 62.470 61.300 0.059 0.000 1.374 49 I CB -0.410 37.611 38.000 0.033 0.000 1.057 49 I HN 0.224 nan 8.210 nan 0.000 0.413 50 A N 0.279 123.190 122.820 0.151 0.000 1.898 50 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 50 A C 2.136 179.825 177.584 0.174 0.000 1.181 50 A CA 1.213 53.383 52.037 0.222 0.000 0.620 50 A CB -1.045 18.152 19.000 0.329 0.000 0.819 50 A HN 0.648 nan 8.150 nan 0.000 0.442 51 W N 1.124 122.421 121.300 -0.006 0.000 2.342 51 W HA -0.140 4.519 4.660 -0.000 0.000 0.297 51 W C 2.557 179.031 176.519 -0.075 0.000 1.213 51 W CA 1.254 58.579 57.345 -0.034 0.000 1.251 51 W CB -0.839 28.607 29.460 -0.024 0.000 1.136 51 W HN 0.353 nan 8.180 nan 0.000 0.526 52 S N 0.152 115.879 115.700 0.045 0.000 2.383 52 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 52 S C 2.113 176.656 174.600 -0.096 0.000 1.026 52 S CA 1.779 59.920 58.200 -0.099 0.000 0.981 52 S CB -0.665 62.492 63.200 -0.073 0.000 0.818 52 S HN 0.203 nan 8.310 nan 0.000 0.472 53 A N 1.242 123.986 122.820 -0.127 0.000 1.972 53 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 53 A C 2.409 179.718 177.584 -0.458 0.000 1.169 53 A CA 1.823 53.679 52.037 -0.302 0.000 0.635 53 A CB -1.089 17.652 19.000 -0.431 0.000 0.810 53 A HN 0.925 nan 8.150 nan 0.000 0.446 54 V N -2.154 117.537 119.914 -0.372 0.000 2.379 54 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 54 V C 2.192 178.217 176.094 -0.114 0.000 1.044 54 V CA 1.693 63.827 62.300 -0.277 0.000 1.036 54 V CB -0.973 30.815 31.823 -0.058 0.000 0.664 54 V HN 0.425 nan 8.190 nan 0.000 0.453 55 L N -0.035 121.161 121.223 -0.045 0.000 2.265 55 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 55 L C 2.866 179.698 176.870 -0.062 0.000 1.117 55 L CA 2.149 56.965 54.840 -0.039 0.000 0.782 55 L CB -0.473 41.537 42.059 -0.081 0.000 0.914 55 L HN 0.498 nan 8.230 nan 0.000 0.441 56 Q N -0.003 119.742 119.800 -0.093 0.000 2.339 56 Q HA 0.025 4.365 4.340 -0.000 0.000 0.205 56 Q C 1.094 177.043 176.000 -0.086 0.000 0.925 56 Q CA 0.667 56.427 55.803 -0.071 0.000 0.898 56 Q CB 0.532 29.233 28.738 -0.061 0.000 1.013 56 Q HN 0.447 nan 8.270 nan 0.000 0.504 57 G N 1.179 109.890 108.800 -0.148 0.000 2.248 57 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.263 57 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.263 57 G C -0.188 174.628 174.900 -0.140 0.000 1.082 57 G CA 0.646 45.663 45.100 -0.139 0.000 0.863 57 G HN 0.386 nan 8.290 nan 0.000 0.495 58 T N -2.175 112.236 114.554 -0.237 0.000 2.982 58 T HA 0.513 4.864 4.350 -0.000 0.000 0.321 58 T C 0.077 174.639 174.700 -0.230 0.000 1.229 58 T CA -0.219 61.801 62.100 -0.133 0.000 1.044 58 T CB 0.918 69.771 68.868 -0.025 0.000 1.184 58 T HN 0.312 nan 8.240 nan 0.000 0.477 59 W N 2.243 123.574 121.300 0.052 0.000 3.103 59 W HA 0.370 5.030 4.660 -0.000 0.000 0.325 59 W C 0.971 177.521 176.519 0.052 0.000 1.170 59 W CA -0.632 56.742 57.345 0.049 0.000 1.712 59 W CB 0.556 30.040 29.460 0.040 0.000 1.068 59 W HN 0.497 nan 8.180 nan 0.000 0.592 60 N N 2.283 121.122 118.700 0.231 0.000 2.438 60 N HA 0.013 4.753 4.740 -0.000 0.000 0.267 60 N C -1.499 174.106 175.510 0.160 0.000 1.222 60 N CA -1.264 51.891 53.050 0.175 0.000 0.930 60 N CB 1.252 39.820 38.487 0.136 0.000 1.083 60 N HN -0.134 nan 8.380 nan 0.000 0.476 61 P HA -0.134 nan 4.420 nan 0.000 0.220 61 P C 0.755 178.153 177.300 0.164 0.000 1.148 61 P CA 1.197 64.381 63.100 0.141 0.000 0.803 61 P CB 0.321 32.092 31.700 0.117 0.000 0.782 62 Q N -0.967 118.956 119.800 0.205 0.000 2.364 62 Q HA -0.001 4.339 4.340 -0.000 0.000 0.207 62 Q C 2.031 178.204 176.000 0.289 0.000 0.970 62 Q CA 0.898 56.895 55.803 0.322 0.000 0.888 62 Q CB -0.222 28.703 28.738 0.312 0.000 0.951 62 Q HN 0.392 nan 8.270 nan 0.000 0.469 63 L N -0.126 121.209 121.223 0.187 0.000 2.286 63 L HA 0.151 4.491 4.340 -0.000 0.000 0.203 63 L C 1.054 178.002 176.870 0.130 0.000 1.068 63 L CA -0.095 54.835 54.840 0.149 0.000 0.811 63 L CB 0.168 42.290 42.059 0.105 0.000 0.989 63 L HN 0.089 nan 8.230 nan 0.000 0.467 64 I N 0.613 121.247 120.570 0.107 0.000 2.919 64 I HA -0.123 4.047 4.170 -0.000 0.000 0.303 64 I C 0.426 176.583 176.117 0.067 0.000 1.221 64 I CA 0.869 62.211 61.300 0.069 0.000 1.444 64 I CB 0.264 38.302 38.000 0.063 0.000 1.331 64 I HN 0.110 nan 8.210 nan 0.000 0.572 65 S N 5.269 120.990 115.700 0.034 0.000 2.584 65 S HA 0.403 4.873 4.470 -0.000 0.000 0.280 65 S C -1.048 173.500 174.600 -0.087 0.000 1.162 65 S CA -0.654 57.510 58.200 -0.060 0.000 0.951 65 S CB 1.320 64.468 63.200 -0.088 0.000 1.108 65 S HN 0.283 nan 8.310 nan 0.000 0.464 66 V N 6.181 126.022 119.914 -0.123 0.000 2.328 66 V HA 0.468 4.588 4.120 -0.000 0.000 0.278 66 V C -1.023 174.956 176.094 -0.190 0.000 1.021 66 V CA -0.373 61.894 62.300 -0.055 0.000 0.838 66 V CB 0.356 32.212 31.823 0.055 0.000 0.999 66 V HN 0.854 nan 8.190 nan 0.000 0.447 67 Y N 6.586 126.816 120.300 -0.117 0.000 2.352 67 Y HA 0.499 5.049 4.550 0.000 0.000 0.326 67 Y C -1.766 173.798 175.900 -0.561 0.000 1.166 67 Y CA -2.354 55.571 58.100 -0.292 0.000 1.182 67 Y CB 1.359 39.706 38.460 -0.188 0.000 1.216 67 Y HN 0.449 nan 8.280 nan 0.000 0.474 68 P HA 0.109 nan 4.420 nan 0.000 0.274 68 P C -2.621 174.397 177.300 -0.469 0.000 1.260 68 P CA -1.407 60.998 63.100 -1.159 0.000 0.793 68 P CB -0.260 30.577 31.700 -1.439 0.000 1.048 69 P HA 0.118 nan 4.420 nan 0.000 0.272 69 P C -0.476 176.795 177.300 -0.048 0.000 1.223 69 P CA 0.040 63.054 63.100 -0.144 0.000 0.784 69 P CB 0.088 31.727 31.700 -0.101 0.000 0.923 70 A N 2.517 125.396 122.820 0.100 0.000 2.386 70 A HA 0.143 4.463 4.320 -0.000 0.000 0.248 70 A C 1.726 179.310 177.584 0.001 0.000 1.082 70 A CA -0.420 51.624 52.037 0.011 0.000 0.789 70 A CB -0.527 18.473 19.000 0.001 0.000 1.025 70 A HN 0.643 nan 8.150 nan 0.000 0.490 71 L N 0.290 121.434 121.223 -0.131 0.000 2.197 71 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 71 L C 2.140 178.940 176.870 -0.118 0.000 1.095 71 L CA 1.797 56.526 54.840 -0.185 0.000 0.764 71 L CB -0.552 41.377 42.059 -0.217 0.000 0.897 71 L HN 0.806 nan 8.230 nan 0.000 0.436 72 E N -0.829 119.286 120.200 -0.142 0.000 2.204 72 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 72 E C 1.756 178.226 176.600 -0.217 0.000 0.990 72 E CA 1.114 57.386 56.400 -0.213 0.000 0.821 72 E CB -0.227 29.274 29.700 -0.330 0.000 0.750 72 E HN 0.479 nan 8.360 nan 0.000 0.477 73 Y N -0.169 120.098 120.300 -0.056 0.000 2.561 73 Y HA 0.119 4.669 4.550 0.000 0.000 0.291 73 Y C 1.775 177.667 175.900 -0.014 0.000 1.141 73 Y CA 0.614 58.703 58.100 -0.018 0.000 1.303 73 Y CB -0.327 38.138 38.460 0.008 0.000 1.015 73 Y HN 0.100 nan 8.280 nan 0.000 0.547 74 G N 0.802 109.638 108.800 0.060 0.000 2.596 74 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.295 74 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.295 74 G C 0.303 175.145 174.900 -0.097 0.000 1.240 74 G CA 0.518 45.597 45.100 -0.034 0.000 0.985 74 G HN 0.255 nan 8.290 nan 0.000 0.555 75 L N 2.477 123.613 121.223 -0.144 0.000 2.912 75 L HA 0.539 4.879 4.340 -0.000 0.000 0.240 75 L C 1.505 178.517 176.870 0.236 0.000 1.262 75 L CA 0.213 54.880 54.840 -0.288 0.000 1.058 75 L CB -0.108 41.723 42.059 -0.379 0.000 1.383 75 L HN 0.728 nan 8.230 nan 0.000 0.512 76 G N -0.864 108.100 108.800 0.273 0.000 2.531 76 G HA2 0.549 4.509 3.960 -0.000 0.000 0.313 76 G HA3 0.549 4.509 3.960 -0.000 0.000 0.313 76 G C -0.046 175.024 174.900 0.284 0.000 1.238 76 G CA -0.337 44.922 45.100 0.265 0.000 0.994 76 G HN 0.151 nan 8.290 nan 0.000 0.493 77 G N -1.493 107.392 108.800 0.142 0.000 2.539 77 G HA2 0.645 4.605 3.960 -0.000 0.000 0.258 77 G HA3 0.645 4.605 3.960 -0.000 0.000 0.258 77 G C -0.234 174.601 174.900 -0.108 0.000 1.202 77 G CA 0.569 45.676 45.100 0.011 0.000 0.851 77 G HN 1.137 nan 8.290 nan 0.000 0.556 78 A N 1.857 124.513 122.820 -0.273 0.000 2.469 78 A HA 0.902 5.222 4.320 -0.000 0.000 0.299 78 A C -2.643 174.718 177.584 -0.370 0.000 1.098 78 A CA -1.462 50.211 52.037 -0.607 0.000 0.737 78 A CB 1.598 20.013 19.000 -0.975 0.000 1.312 78 A HN 0.544 nan 8.150 nan 0.000 0.414 79 P HA 0.120 nan 4.420 nan 0.000 0.268 79 P C 1.141 178.314 177.300 -0.212 0.000 1.208 79 P CA -0.243 62.750 63.100 -0.178 0.000 0.777 79 P CB 0.423 32.067 31.700 -0.093 0.000 0.875 80 L N 1.966 123.069 121.223 -0.201 0.000 1.965 80 L HA -0.316 4.024 4.340 -0.000 0.000 0.226 80 L C 2.332 179.037 176.870 -0.276 0.000 1.083 80 L CA 2.768 57.437 54.840 -0.285 0.000 0.790 80 L CB -1.535 40.289 42.059 -0.391 0.000 0.898 80 L HN 0.435 nan 8.230 nan 0.000 0.439 81 A N -0.763 121.916 122.820 -0.235 0.000 2.125 81 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 81 A C 1.905 179.409 177.584 -0.133 0.000 1.156 81 A CA 1.380 53.308 52.037 -0.183 0.000 0.671 81 A CB -0.272 18.654 19.000 -0.123 0.000 0.794 81 A HN 0.442 nan 8.150 nan 0.000 0.459 82 K N -1.824 118.488 120.400 -0.146 0.000 2.414 82 K HA 0.317 4.637 4.320 -0.000 0.000 0.204 82 K C 0.858 177.327 176.600 -0.219 0.000 1.026 82 K CA 0.547 56.760 56.287 -0.125 0.000 1.108 82 K CB 0.642 33.108 32.500 -0.058 0.000 0.855 82 K HN 0.510 nan 8.250 nan 0.000 0.517 83 G N 0.269 108.936 108.800 -0.222 0.000 2.738 83 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.195 83 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.195 83 G C 1.061 175.851 174.900 -0.182 0.000 1.001 83 G CA -0.142 44.826 45.100 -0.220 0.000 0.759 83 G HN 0.288 nan 8.290 nan 0.000 0.494 84 G N 1.261 109.925 108.800 -0.226 0.000 2.476 84 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 84 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 84 G C 1.823 176.629 174.900 -0.156 0.000 1.164 84 G CA 1.342 46.327 45.100 -0.192 0.000 0.768 84 G HN 0.562 nan 8.290 nan 0.000 0.560 85 L N -1.266 119.845 121.223 -0.187 0.000 2.079 85 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 85 L C 2.611 179.432 176.870 -0.082 0.000 1.081 85 L CA 1.543 56.268 54.840 -0.192 0.000 0.752 85 L CB -0.311 41.576 42.059 -0.287 0.000 0.896 85 L HN 0.570 nan 8.230 nan 0.000 0.433 86 W N 0.789 121.930 121.300 -0.266 0.000 2.381 86 W HA -0.212 4.448 4.660 0.000 0.000 0.301 86 W C 2.571 178.912 176.519 -0.297 0.000 1.205 86 W CA 1.218 58.378 57.345 -0.307 0.000 1.285 86 W CB -0.039 29.176 29.460 -0.409 0.000 1.133 86 W HN 0.106 nan 8.180 nan 0.000 0.521 87 Q N 0.253 120.127 119.800 0.123 0.000 2.096 87 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 87 Q C 2.140 177.950 176.000 -0.316 0.000 0.982 87 Q CA 2.388 58.099 55.803 -0.153 0.000 0.850 87 Q CB -0.469 28.141 28.738 -0.213 0.000 0.901 87 Q HN 0.443 nan 8.270 nan 0.000 0.422 88 I N 0.417 120.856 120.570 -0.217 0.000 2.163 88 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 88 I C 2.272 178.259 176.117 -0.216 0.000 1.081 88 I CA 1.022 62.213 61.300 -0.182 0.000 1.353 88 I CB -0.419 37.511 38.000 -0.116 0.000 1.054 88 I HN 0.189 nan 8.210 nan 0.000 0.407 89 I N 0.814 121.254 120.570 -0.217 0.000 2.145 89 I HA -0.358 3.812 4.170 -0.000 0.000 0.244 89 I C 2.629 178.561 176.117 -0.308 0.000 1.075 89 I CA 1.978 63.149 61.300 -0.215 0.000 1.332 89 I CB -0.908 37.020 38.000 -0.120 0.000 1.033 89 I HN 0.324 nan 8.210 nan 0.000 0.410 90 T N 1.200 115.468 114.554 -0.476 0.000 2.699 90 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 90 T C 1.938 176.415 174.700 -0.372 0.000 1.036 90 T CA 1.469 63.258 62.100 -0.518 0.000 1.147 90 T CB -0.321 67.939 68.868 -1.013 0.000 0.862 90 T HN 0.276 nan 8.240 nan 0.000 0.446 91 I N 0.396 120.767 120.570 -0.333 0.000 2.208 91 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 91 I C 2.592 178.563 176.117 -0.243 0.000 1.097 91 I CA 0.955 62.114 61.300 -0.235 0.000 1.363 91 I CB -0.281 37.627 38.000 -0.153 0.000 1.051 91 I HN 0.360 nan 8.210 nan 0.000 0.413 92 C N 0.261 119.427 119.300 -0.223 0.000 2.457 92 C HA -0.052 4.408 4.460 -0.000 0.000 0.278 92 C C 3.114 177.840 174.990 -0.439 0.000 1.309 92 C CA 0.748 59.664 59.018 -0.169 0.000 1.735 92 C CB -1.050 26.615 27.740 -0.125 0.000 1.992 92 C HN 0.600 nan 8.230 nan 0.000 0.493 93 A N 0.427 122.897 122.820 -0.583 0.000 1.851 93 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 93 A C 2.192 179.012 177.584 -1.274 0.000 1.195 93 A CA 2.758 54.158 52.037 -1.062 0.000 0.622 93 A CB -1.470 16.923 19.000 -1.011 0.000 0.831 93 A HN 0.523 nan 8.150 nan 0.000 0.444 94 T N -0.141 113.969 114.554 -0.740 0.000 2.649 94 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 94 T C 1.915 176.300 174.700 -0.526 0.000 1.036 94 T CA 2.026 63.852 62.100 -0.455 0.000 1.157 94 T CB -0.908 67.824 68.868 -0.225 0.000 0.861 94 T HN 0.672 nan 8.240 nan 0.000 0.445 95 G N 0.912 109.252 108.800 -0.767 0.000 2.440 95 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.218 95 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.218 95 G C 1.826 176.122 174.900 -1.007 0.000 1.154 95 G CA 1.105 45.379 45.100 -1.376 0.000 0.767 95 G HN 0.627 nan 8.290 nan 0.000 0.552 96 A N 0.664 123.051 122.820 -0.722 0.000 1.858 96 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 96 A C 2.191 179.827 177.584 0.087 0.000 1.190 96 A CA 1.658 53.553 52.037 -0.237 0.000 0.617 96 A CB -0.593 18.206 19.000 -0.335 0.000 0.827 96 A HN 0.230 nan 8.150 nan 0.000 0.443 97 F N 0.164 120.041 119.950 -0.122 0.000 2.046 97 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 97 F C 2.657 178.516 175.800 0.098 0.000 1.123 97 F CA 0.933 58.930 58.000 -0.005 0.000 1.199 97 F CB -1.491 37.383 39.000 -0.211 0.000 0.972 97 F HN 0.026 nan 8.300 nan 0.000 0.474 98 V N -0.301 119.705 119.914 0.155 0.000 2.282 98 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 98 V C 2.465 178.638 176.094 0.132 0.000 1.057 98 V CA 2.199 64.549 62.300 0.082 0.000 1.032 98 V CB -1.159 30.663 31.823 -0.001 0.000 0.645 98 V HN 0.315 nan 8.190 nan 0.000 0.447 99 S N -1.415 114.386 115.700 0.167 0.000 2.359 99 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 99 S C 1.616 176.384 174.600 0.279 0.000 1.035 99 S CA 1.711 60.082 58.200 0.284 0.000 1.018 99 S CB -0.476 62.943 63.200 0.366 0.000 0.876 99 S HN 0.791 nan 8.310 nan 0.000 0.448 100 W N 2.349 123.761 121.300 0.187 0.000 2.350 100 W HA -0.156 4.504 4.660 0.000 0.000 0.289 100 W C 2.291 178.915 176.519 0.175 0.000 1.215 100 W CA 1.314 58.772 57.345 0.188 0.000 1.236 100 W CB -0.455 29.140 29.460 0.225 0.000 1.130 100 W HN 0.352 nan 8.180 nan 0.000 0.541 101 A N 0.625 123.713 122.820 0.446 0.000 1.872 101 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 101 A C 2.171 179.763 177.584 0.013 0.000 1.187 101 A CA 1.426 53.665 52.037 0.336 0.000 0.614 101 A CB -1.135 18.047 19.000 0.305 0.000 0.826 101 A HN 0.281 nan 8.150 nan 0.000 0.442 102 L N -0.790 120.330 121.223 -0.172 0.000 2.131 102 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 102 L C 2.756 179.376 176.870 -0.417 0.000 1.092 102 L CA 1.548 56.086 54.840 -0.504 0.000 0.759 102 L CB -0.398 40.931 42.059 -1.218 0.000 0.903 102 L HN 0.516 nan 8.230 nan 0.000 0.435 103 R N 0.560 120.913 120.500 -0.244 0.000 2.075 103 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 103 R C 2.006 178.230 176.300 -0.127 0.000 1.126 103 R CA 1.447 57.494 56.100 -0.088 0.000 0.963 103 R CB -0.098 30.143 30.300 -0.098 0.000 0.858 103 R HN 0.378 nan 8.270 nan 0.000 0.435 104 E N -0.005 120.085 120.200 -0.183 0.000 2.118 104 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 104 E C 2.006 178.593 176.600 -0.022 0.000 0.992 104 E CA 1.548 57.874 56.400 -0.123 0.000 0.804 104 E CB 0.044 29.697 29.700 -0.079 0.000 0.741 104 E HN 0.199 nan 8.360 nan 0.000 0.458 105 V N 1.499 121.397 119.914 -0.027 0.000 2.295 105 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 105 V C 2.147 178.267 176.094 0.043 0.000 1.049 105 V CA 1.816 64.122 62.300 0.010 0.000 1.024 105 V CB -0.413 31.332 31.823 -0.130 0.000 0.648 105 V HN 0.242 nan 8.190 nan 0.000 0.447 106 E N -0.366 119.829 120.200 -0.008 0.000 2.077 106 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 106 E C 2.174 178.718 176.600 -0.092 0.000 0.989 106 E CA 1.531 57.941 56.400 0.017 0.000 0.800 106 E CB -0.189 29.585 29.700 0.123 0.000 0.746 106 E HN 0.559 nan 8.360 nan 0.000 0.452 107 I N 0.500 120.978 120.570 -0.154 0.000 2.252 107 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 107 I C 2.542 178.606 176.117 -0.089 0.000 1.102 107 I CA 0.624 61.785 61.300 -0.232 0.000 1.385 107 I CB -0.224 37.664 38.000 -0.187 0.000 1.064 107 I HN 0.219 nan 8.210 nan 0.000 0.414 108 C N 0.551 119.852 119.300 0.001 0.000 2.385 108 C HA -0.237 4.223 4.460 -0.000 0.000 0.275 108 C C 2.957 177.963 174.990 0.027 0.000 1.207 108 C CA 1.295 60.340 59.018 0.044 0.000 1.760 108 C CB -1.272 26.593 27.740 0.208 0.000 2.051 108 C HN 0.426 nan 8.230 nan 0.000 0.467 109 R N 0.360 120.918 120.500 0.097 0.000 2.062 109 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 109 R C 2.352 178.675 176.300 0.038 0.000 1.128 109 R CA 1.246 57.403 56.100 0.094 0.000 0.960 109 R CB -0.338 30.042 30.300 0.132 0.000 0.855 109 R HN 0.521 nan 8.270 nan 0.000 0.432 110 K N 0.852 121.254 120.400 0.002 0.000 2.103 110 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 110 K C 1.752 178.383 176.600 0.053 0.000 1.048 110 K CA 1.260 57.558 56.287 0.018 0.000 0.930 110 K CB 0.006 32.477 32.500 -0.048 0.000 0.716 110 K HN 0.149 nan 8.250 nan 0.000 0.444 111 L N -0.640 120.594 121.223 0.019 0.000 2.492 111 L HA 0.082 4.422 4.340 -0.000 0.000 0.223 111 L C 1.081 177.962 176.870 0.018 0.000 1.132 111 L CA 0.543 55.398 54.840 0.025 0.000 0.850 111 L CB 0.093 42.127 42.059 -0.042 0.000 0.966 111 L HN 0.555 nan 8.230 nan 0.000 0.454 112 G N 1.384 110.181 108.800 -0.005 0.000 2.147 112 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 112 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 112 G C 0.305 175.157 174.900 -0.081 0.000 1.005 112 G CA 0.549 45.632 45.100 -0.029 0.000 0.713 112 G HN 0.453 nan 8.290 nan 0.000 0.515 113 I N -1.965 118.535 120.570 -0.117 0.000 3.062 113 I HA 0.873 5.043 4.170 -0.000 0.000 0.316 113 I C 1.118 177.074 176.117 -0.269 0.000 1.041 113 I CA -0.809 60.406 61.300 -0.141 0.000 1.069 113 I CB 0.937 38.878 38.000 -0.098 0.000 1.300 113 I HN 0.158 nan 8.210 nan 0.000 0.518 114 G N 0.758 109.456 108.800 -0.169 0.000 2.716 114 G HA2 0.133 4.093 3.960 -0.000 0.000 0.251 114 G HA3 0.133 4.093 3.960 -0.000 0.000 0.251 114 G C -0.707 174.084 174.900 -0.182 0.000 1.224 114 G CA -0.259 44.737 45.100 -0.174 0.000 0.891 114 G HN 0.700 nan 8.290 nan 0.000 0.561 115 Y N -0.798 119.522 120.300 0.032 0.000 2.708 115 Y HA 0.233 4.783 4.550 -0.000 0.000 0.287 115 Y C 1.840 177.780 175.900 0.066 0.000 1.145 115 Y CA -0.395 57.720 58.100 0.025 0.000 1.249 115 Y CB -0.123 38.327 38.460 -0.017 0.000 1.152 115 Y HN 0.594 nan 8.280 nan 0.000 0.532 116 H N -0.730 118.436 119.070 0.160 0.000 2.389 116 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 116 H C 1.968 177.450 175.328 0.256 0.000 1.081 116 H CA 1.954 58.109 56.048 0.177 0.000 1.345 116 H CB -0.032 29.766 29.762 0.060 0.000 1.393 116 H HN 0.334 nan 8.280 nan 0.000 0.520 117 I N 0.313 121.071 120.570 0.313 0.000 2.113 117 I HA -0.160 4.010 4.170 -0.000 0.000 0.238 117 I C -0.576 175.698 176.117 0.262 0.000 1.070 117 I CA 0.914 62.352 61.300 0.228 0.000 1.332 117 I CB -1.035 37.050 38.000 0.142 0.000 1.044 117 I HN 0.191 nan 8.210 nan 0.000 0.402 118 P HA -0.250 nan 4.420 nan 0.000 0.216 118 P C 1.705 179.184 177.300 0.298 0.000 1.157 118 P CA 1.612 64.884 63.100 0.287 0.000 0.880 118 P CB -0.158 31.671 31.700 0.214 0.000 0.791 119 F N 0.750 120.803 119.950 0.171 0.000 2.027 119 F HA -0.282 4.245 4.527 0.000 0.000 0.297 119 F C 2.282 178.203 175.800 0.201 0.000 1.129 119 F CA 2.065 60.158 58.000 0.154 0.000 1.195 119 F CB -1.170 37.879 39.000 0.081 0.000 0.960 119 F HN -0.119 nan 8.300 nan 0.000 0.485 120 A N -0.474 122.398 122.820 0.087 0.000 1.972 120 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 120 A C 2.134 179.783 177.584 0.108 0.000 1.169 120 A CA 1.429 53.431 52.037 -0.058 0.000 0.635 120 A CB -1.551 17.478 19.000 0.048 0.000 0.810 120 A HN 0.533 nan 8.150 nan 0.000 0.446 121 F N 1.383 121.352 119.950 0.032 0.000 2.171 121 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 121 F C 2.374 178.210 175.800 0.061 0.000 1.090 121 F CA 0.695 58.727 58.000 0.053 0.000 1.293 121 F CB -0.745 38.307 39.000 0.087 0.000 1.013 121 F HN 0.243 nan 8.300 nan 0.000 0.486 122 A N -0.689 122.095 122.820 -0.060 0.000 2.131 122 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 122 A C 1.962 179.458 177.584 -0.146 0.000 1.158 122 A CA 1.359 53.276 52.037 -0.200 0.000 0.665 122 A CB -1.399 17.522 19.000 -0.132 0.000 0.795 122 A HN 0.392 nan 8.150 nan 0.000 0.460 123 F N -0.339 119.470 119.950 -0.234 0.000 2.234 123 F HA 0.093 4.620 4.527 -0.000 0.000 0.296 123 F C 2.655 178.402 175.800 -0.088 0.000 1.089 123 F CA 0.475 58.396 58.000 -0.133 0.000 1.343 123 F CB -0.599 38.337 39.000 -0.106 0.000 1.040 123 F HN 0.251 nan 8.300 nan 0.000 0.498 124 A N 0.510 123.370 122.820 0.067 0.000 1.858 124 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 124 A C 2.277 179.792 177.584 -0.114 0.000 1.190 124 A CA 1.673 53.712 52.037 0.003 0.000 0.617 124 A CB -1.146 17.882 19.000 0.046 0.000 0.827 124 A HN 0.331 nan 8.150 nan 0.000 0.443 125 I N -0.977 119.389 120.570 -0.340 0.000 2.194 125 I HA -0.275 3.895 4.170 -0.000 0.000 0.246 125 I C 2.436 178.532 176.117 -0.035 0.000 1.093 125 I CA 1.350 62.487 61.300 -0.271 0.000 1.355 125 I CB -0.236 37.509 38.000 -0.425 0.000 1.046 125 I HN 0.323 nan 8.210 nan 0.000 0.413 126 L N 0.400 121.578 121.223 -0.075 0.000 2.156 126 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 126 L C 2.531 179.433 176.870 0.052 0.000 1.095 126 L CA 1.600 56.435 54.840 -0.008 0.000 0.770 126 L CB -0.441 41.534 42.059 -0.140 0.000 0.914 126 L HN 0.176 nan 8.230 nan 0.000 0.439 127 A N -1.306 121.545 122.820 0.053 0.000 1.872 127 A HA -0.271 4.049 4.320 -0.000 0.000 0.214 127 A C 2.217 179.878 177.584 0.128 0.000 1.187 127 A CA 1.631 53.724 52.037 0.094 0.000 0.614 127 A CB -1.061 18.006 19.000 0.112 0.000 0.826 127 A HN 0.543 nan 8.150 nan 0.000 0.442 128 Y N 0.637 120.957 120.300 0.033 0.000 2.097 128 Y HA -0.198 4.352 4.550 -0.000 0.000 0.282 128 Y C 1.932 177.860 175.900 0.046 0.000 1.152 128 Y CA 2.017 60.175 58.100 0.096 0.000 1.136 128 Y CB -0.375 38.140 38.460 0.092 0.000 0.975 128 Y HN 0.194 nan 8.280 nan 0.000 0.498 129 L N -0.628 120.561 121.223 -0.057 0.000 2.191 129 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 129 L C 2.294 178.813 176.870 -0.586 0.000 1.103 129 L CA 1.653 56.234 54.840 -0.433 0.000 0.769 129 L CB -0.779 40.979 42.059 -0.501 0.000 0.908 129 L HN 0.305 nan 8.230 nan 0.000 0.438 130 T N 0.182 114.634 114.554 -0.170 0.000 2.701 130 T HA -0.149 4.201 4.350 -0.000 0.000 0.263 130 T C 1.935 176.687 174.700 0.086 0.000 1.040 130 T CA 1.173 63.334 62.100 0.101 0.000 1.147 130 T CB -0.168 68.825 68.868 0.208 0.000 0.865 130 T HN 0.212 nan 8.240 nan 0.000 0.426 131 L N 1.273 122.551 121.223 0.092 0.000 2.141 131 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 131 L C 2.407 179.375 176.870 0.164 0.000 1.094 131 L CA 0.899 55.875 54.840 0.227 0.000 0.763 131 L CB -0.393 41.858 42.059 0.321 0.000 0.908 131 L HN 0.272 nan 8.230 nan 0.000 0.437 132 V N -4.881 114.988 119.914 -0.075 0.000 3.528 132 V HA 0.144 4.264 4.120 -0.000 0.000 0.294 132 V C 1.186 177.349 176.094 0.115 0.000 1.404 132 V CA 0.145 62.426 62.300 -0.031 0.000 1.065 132 V CB 0.781 32.383 31.823 -0.369 0.000 0.904 132 V HN 0.257 nan 8.190 nan 0.000 0.435 133 L N -1.705 119.502 121.223 -0.027 0.000 2.769 133 L HA 0.540 4.880 4.340 -0.000 0.000 0.175 133 L C 1.925 178.873 176.870 0.130 0.000 1.099 133 L CA 1.137 56.011 54.840 0.055 0.000 0.876 133 L CB -0.352 41.535 42.059 -0.287 0.000 1.498 133 L HN 0.062 nan 8.230 nan 0.000 0.499 134 F N 1.045 121.066 119.950 0.118 0.000 2.102 134 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 134 F C 2.837 178.682 175.800 0.075 0.000 1.105 134 F CA 1.828 59.875 58.000 0.077 0.000 1.239 134 F CB -1.022 38.006 39.000 0.048 0.000 0.991 134 F HN 0.123 nan 8.300 nan 0.000 0.474 135 R N 0.466 121.137 120.500 0.284 0.000 2.061 135 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 135 R C -0.534 175.872 176.300 0.177 0.000 1.140 135 R CA 1.549 57.778 56.100 0.215 0.000 0.940 135 R CB -1.497 28.948 30.300 0.242 0.000 0.839 135 R HN 0.111 nan 8.270 nan 0.000 0.429 136 P HA -0.167 nan 4.420 nan 0.000 0.216 136 P C 1.505 178.784 177.300 -0.036 0.000 1.154 136 P CA 1.156 64.351 63.100 0.158 0.000 0.865 136 P CB -0.086 31.721 31.700 0.177 0.000 0.789 137 V N -0.836 119.035 119.914 -0.071 0.000 2.295 137 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 137 V C 2.610 178.682 176.094 -0.037 0.000 1.049 137 V CA 1.883 64.107 62.300 -0.127 0.000 1.024 137 V CB -0.995 30.821 31.823 -0.011 0.000 0.648 137 V HN 0.067 nan 8.190 nan 0.000 0.447 138 M N -1.649 117.970 119.600 0.031 0.000 2.229 138 M HA -0.182 4.298 4.480 -0.000 0.000 0.264 138 M C 2.172 178.478 176.300 0.011 0.000 1.063 138 M CA 1.842 57.161 55.300 0.030 0.000 1.114 138 M CB -0.241 32.393 32.600 0.057 0.000 1.387 138 M HN 0.313 nan 8.290 nan 0.000 0.420 139 M N -1.387 118.222 119.600 0.014 0.000 2.193 139 M HA 0.032 4.512 4.480 -0.000 0.000 0.265 139 M C 1.299 177.640 176.300 0.068 0.000 1.071 139 M CA 1.445 56.730 55.300 -0.024 0.000 1.140 139 M CB 0.183 32.681 32.600 -0.170 0.000 1.369 139 M HN 0.520 nan 8.290 nan 0.000 0.423 140 G N 0.312 109.153 108.800 0.067 0.000 2.164 140 G HA2 0.059 4.019 3.960 -0.000 0.000 0.154 140 G HA3 0.059 4.019 3.960 -0.000 0.000 0.154 140 G C -0.193 174.663 174.900 -0.073 0.000 1.014 140 G CA -0.202 44.891 45.100 -0.012 0.000 0.683 140 G HN 0.746 nan 8.290 nan 0.000 0.500 141 A N -1.249 121.517 122.820 -0.091 0.000 2.540 141 A HA 0.597 4.917 4.320 -0.000 0.000 0.297 141 A C 0.417 177.812 177.584 -0.316 0.000 1.056 141 A CA 0.065 51.931 52.037 -0.285 0.000 0.700 141 A CB 0.100 18.936 19.000 -0.275 0.000 1.280 141 A HN 0.685 nan 8.150 nan 0.000 0.398 142 W N 1.759 123.032 121.300 -0.045 0.000 2.321 142 W HA -0.145 4.515 4.660 -0.000 0.000 0.285 142 W C 2.056 178.396 176.519 -0.298 0.000 1.213 142 W CA 1.338 58.606 57.345 -0.128 0.000 1.205 142 W CB 0.105 29.474 29.460 -0.153 0.000 1.134 142 W HN 0.918 nan 8.180 nan 0.000 0.549 143 G N -0.841 107.844 108.800 -0.193 0.000 2.498 143 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 143 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 143 G C 0.846 175.566 174.900 -0.301 0.000 1.119 143 G CA 0.584 45.495 45.100 -0.315 0.000 0.766 143 G HN 0.297 nan 8.290 nan 0.000 0.552 144 Y N 1.003 121.350 120.300 0.079 0.000 2.561 144 Y HA 0.433 4.983 4.550 -0.000 0.000 0.291 144 Y C 2.064 178.201 175.900 0.396 0.000 1.141 144 Y CA -0.696 57.531 58.100 0.212 0.000 1.303 144 Y CB -0.397 38.163 38.460 0.167 0.000 1.015 144 Y HN 0.244 nan 8.280 nan 0.000 0.547 145 A N 0.667 123.659 122.820 0.286 0.000 2.327 145 A HA 0.399 4.719 4.320 -0.000 0.000 0.255 145 A C -0.200 177.332 177.584 -0.086 0.000 1.099 145 A CA -0.509 51.617 52.037 0.148 0.000 0.801 145 A CB -0.377 18.625 19.000 0.004 0.000 1.062 145 A HN 0.277 nan 8.150 nan 0.000 0.496 146 F N -0.490 119.117 119.950 -0.572 0.000 2.385 146 F HA 0.690 5.217 4.527 -0.000 0.000 0.336 146 F C -2.622 172.983 175.800 -0.326 0.000 1.100 146 F CA -3.367 53.981 58.000 -1.087 0.000 1.116 146 F CB 0.221 38.235 39.000 -1.643 0.000 1.166 146 F HN 0.200 nan 8.300 nan 0.000 0.511 147 P HA 0.093 nan 4.420 nan 0.000 0.277 147 P C -1.383 175.977 177.300 0.100 0.000 1.240 147 P CA -0.234 62.718 63.100 -0.246 0.000 0.798 147 P CB 0.345 31.770 31.700 -0.458 0.000 0.979 148 Y N 1.102 121.419 120.300 0.029 0.000 2.636 148 Y HA 0.566 5.116 4.550 0.000 0.000 0.341 148 Y C 1.325 177.194 175.900 -0.052 0.000 1.169 148 Y CA -0.617 57.493 58.100 0.018 0.000 1.498 148 Y CB -0.451 37.996 38.460 -0.022 0.000 1.362 148 Y HN 0.423 nan 8.280 nan 0.000 0.494 149 G N 1.094 109.963 108.800 0.115 0.000 2.742 149 G HA2 0.397 4.357 3.960 -0.000 0.000 0.296 149 G HA3 0.397 4.357 3.960 -0.000 0.000 0.296 149 G C 0.173 175.106 174.900 0.056 0.000 1.436 149 G CA -0.775 44.360 45.100 0.058 0.000 0.928 149 G HN 0.423 nan 8.290 nan 0.000 0.520 150 I N -0.445 120.131 120.570 0.010 0.000 2.194 150 I HA -0.157 4.013 4.170 -0.000 0.000 0.246 150 I C 1.898 177.984 176.117 -0.053 0.000 1.093 150 I CA 1.871 63.091 61.300 -0.134 0.000 1.355 150 I CB 0.041 37.900 38.000 -0.236 0.000 1.046 150 I HN 0.667 nan 8.210 nan 0.000 0.413 151 W N -0.829 120.602 121.300 0.219 0.000 2.792 151 W HA 0.002 4.662 4.660 0.000 0.000 0.262 151 W C 2.818 179.462 176.519 0.208 0.000 1.212 151 W CA 0.803 58.270 57.345 0.203 0.000 1.433 151 W CB -0.773 28.769 29.460 0.137 0.000 1.004 151 W HN 0.043 nan 8.180 nan 0.000 0.608 152 T N -1.397 113.406 114.554 0.416 0.000 2.803 152 T HA -0.348 4.002 4.350 -0.000 0.000 0.269 152 T C 1.750 176.658 174.700 0.347 0.000 1.052 152 T CA 1.917 64.210 62.100 0.322 0.000 1.136 152 T CB -0.791 68.176 68.868 0.165 0.000 0.864 152 T HN 0.370 nan 8.240 nan 0.000 0.467 153 H N 1.546 120.736 119.070 0.201 0.000 2.395 153 H HA 0.132 4.688 4.556 -0.000 0.000 0.299 153 H C 2.169 177.633 175.328 0.227 0.000 1.070 153 H CA 0.923 57.093 56.048 0.204 0.000 1.356 153 H CB -0.694 29.157 29.762 0.148 0.000 1.401 153 H HN 0.359 nan 8.280 nan 0.000 0.524 154 L N 0.661 121.815 121.223 -0.115 0.000 2.131 154 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 154 L C 1.957 178.909 176.870 0.137 0.000 1.092 154 L CA 1.434 56.220 54.840 -0.090 0.000 0.759 154 L CB -0.393 41.712 42.059 0.078 0.000 0.903 154 L HN 0.222 nan 8.230 nan 0.000 0.435 155 D N -0.876 119.670 120.400 0.243 0.000 2.103 155 D HA -0.208 4.432 4.640 -0.000 0.000 0.199 155 D C 1.692 178.158 176.300 0.277 0.000 0.978 155 D CA 0.902 55.053 54.000 0.252 0.000 0.829 155 D CB -0.235 40.729 40.800 0.273 0.000 0.981 155 D HN 0.350 nan 8.370 nan 0.000 0.464 156 W N 1.605 122.986 121.300 0.135 0.000 2.318 156 W HA -0.276 4.384 4.660 0.000 0.000 0.313 156 W C 2.077 178.637 176.519 0.069 0.000 1.221 156 W CA 1.585 59.014 57.345 0.141 0.000 1.266 156 W CB -0.433 29.157 29.460 0.217 0.000 1.150 156 W HN -0.222 nan 8.180 nan 0.000 0.496 157 V N 0.338 120.541 119.914 0.482 0.000 2.252 157 V HA -0.403 3.717 4.120 -0.000 0.000 0.249 157 V C 2.545 178.569 176.094 -0.117 0.000 1.056 157 V CA 2.418 64.809 62.300 0.152 0.000 1.022 157 V CB -1.591 30.301 31.823 0.116 0.000 0.641 157 V HN 0.414 nan 8.190 nan 0.000 0.445 158 S N -0.204 115.495 115.700 -0.002 0.000 2.368 158 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 158 S C 1.902 176.533 174.600 0.052 0.000 1.030 158 S CA 1.869 60.084 58.200 0.026 0.000 0.999 158 S CB -0.428 62.861 63.200 0.148 0.000 0.844 158 S HN 0.661 nan 8.310 nan 0.000 0.459 159 N N 0.863 119.576 118.700 0.022 0.000 2.106 159 N HA -0.031 4.709 4.740 -0.000 0.000 0.188 159 N C 1.835 177.280 175.510 -0.108 0.000 1.029 159 N CA 1.833 54.887 53.050 0.007 0.000 0.848 159 N CB -1.289 37.203 38.487 0.009 0.000 1.007 159 N HN 0.410 nan 8.380 nan 0.000 0.423 160 T N 0.144 114.507 114.554 -0.317 0.000 2.803 160 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 160 T C 1.799 176.361 174.700 -0.230 0.000 1.052 160 T CA 1.387 63.247 62.100 -0.401 0.000 1.136 160 T CB -0.572 67.722 68.868 -0.956 0.000 0.864 160 T HN 0.401 nan 8.240 nan 0.000 0.467 161 G N -0.004 108.586 108.800 -0.350 0.000 2.454 161 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.214 161 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.214 161 G C 1.117 175.991 174.900 -0.043 0.000 1.217 161 G CA 0.189 45.044 45.100 -0.407 0.000 0.799 161 G HN 0.428 nan 8.290 nan 0.000 0.538 162 Y N 1.789 122.088 120.300 -0.001 0.000 2.569 162 Y HA -0.038 4.512 4.550 0.000 0.000 0.293 162 Y C 3.144 179.042 175.900 -0.002 0.000 1.144 162 Y CA 1.098 59.217 58.100 0.031 0.000 1.321 162 Y CB -0.614 37.843 38.460 -0.005 0.000 0.982 162 Y HN 0.125 nan 8.280 nan 0.000 0.558 163 T N -1.365 113.206 114.554 0.028 0.000 2.881 163 T HA -0.193 4.157 4.350 -0.000 0.000 0.270 163 T C 0.554 175.012 174.700 -0.404 0.000 1.068 163 T CA 1.408 63.340 62.100 -0.280 0.000 1.131 163 T CB -0.342 68.172 68.868 -0.589 0.000 0.871 163 T HN 0.364 nan 8.240 nan 0.000 0.479 164 Y N 0.549 120.992 120.300 0.239 0.000 2.681 164 Y HA 0.489 5.039 4.550 0.000 0.000 0.267 164 Y C 1.430 177.525 175.900 0.325 0.000 1.166 164 Y CA -0.275 57.992 58.100 0.280 0.000 1.209 164 Y CB 0.145 38.871 38.460 0.444 0.000 1.161 164 Y HN 0.314 nan 8.280 nan 0.000 0.534 165 G N 0.950 109.965 108.800 0.359 0.000 2.466 165 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 165 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 165 G C -0.802 174.334 174.900 0.392 0.000 1.237 165 G CA -0.675 44.629 45.100 0.339 0.000 0.954 165 G HN 0.274 nan 8.290 nan 0.000 0.580 166 N N 0.877 119.790 118.700 0.356 0.000 2.405 166 N HA 0.333 5.073 4.740 -0.000 0.000 0.260 166 N C 0.935 176.630 175.510 0.309 0.000 1.152 166 N CA -0.300 52.916 53.050 0.277 0.000 0.948 166 N CB 0.220 38.913 38.487 0.344 0.000 1.111 166 N HN 0.486 nan 8.380 nan 0.000 0.485 167 F N 3.526 123.421 119.950 -0.091 0.000 2.408 167 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 167 F C 1.695 177.311 175.800 -0.306 0.000 1.090 167 F CA 1.076 58.978 58.000 -0.162 0.000 1.427 167 F CB -0.180 38.599 39.000 -0.368 0.000 1.070 167 F HN 0.750 nan 8.300 nan 0.000 0.549 168 H N -2.607 116.390 119.070 -0.121 0.000 2.460 168 H HA -0.251 4.305 4.556 -0.000 0.000 0.297 168 H C 1.419 176.559 175.328 -0.312 0.000 1.103 168 H CA 1.547 57.466 56.048 -0.215 0.000 1.292 168 H CB -0.170 29.497 29.762 -0.159 0.000 1.376 168 H HN 0.296 nan 8.280 nan 0.000 0.531 169 Y N 0.313 120.618 120.300 0.008 0.000 2.546 169 Y HA -0.054 4.496 4.550 0.000 0.000 0.287 169 Y C 1.147 176.997 175.900 -0.084 0.000 1.158 169 Y CA -0.168 58.028 58.100 0.160 0.000 1.307 169 Y CB 0.055 38.754 38.460 0.398 0.000 1.036 169 Y HN 0.149 nan 8.280 nan 0.000 0.532 170 N N 2.629 120.888 118.700 -0.735 0.000 2.438 170 N HA -0.035 4.705 4.740 -0.000 0.000 0.267 170 N C -1.793 173.138 175.510 -0.966 0.000 1.222 170 N CA -1.357 50.622 53.050 -1.785 0.000 0.930 170 N CB 1.049 38.127 38.487 -2.349 0.000 1.083 170 N HN 0.066 nan 8.380 nan 0.000 0.476 171 P HA -0.103 nan 4.420 nan 0.000 0.217 171 P C 0.752 177.829 177.300 -0.373 0.000 1.150 171 P CA 1.107 63.923 63.100 -0.473 0.000 0.832 171 P CB 0.118 31.389 31.700 -0.716 0.000 0.787 172 A N -0.470 122.090 122.820 -0.434 0.000 2.066 172 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 172 A C 2.381 179.891 177.584 -0.124 0.000 1.157 172 A CA 1.087 53.016 52.037 -0.182 0.000 0.670 172 A CB -1.800 17.170 19.000 -0.049 0.000 0.804 172 A HN 0.217 nan 8.150 nan 0.000 0.453 173 H N 0.070 118.939 119.070 -0.335 0.000 2.389 173 H HA -0.064 4.492 4.556 0.000 0.000 0.299 173 H C 1.892 177.102 175.328 -0.196 0.000 1.081 173 H CA 1.941 57.856 56.048 -0.221 0.000 1.345 173 H CB -0.152 29.408 29.762 -0.338 0.000 1.393 173 H HN 0.471 nan 8.280 nan 0.000 0.520 174 M N -0.073 119.453 119.600 -0.124 0.000 2.086 174 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 174 M C 2.631 178.773 176.300 -0.263 0.000 1.067 174 M CA 1.489 56.681 55.300 -0.180 0.000 1.116 174 M CB -0.379 32.133 32.600 -0.147 0.000 1.348 174 M HN 0.195 nan 8.290 nan 0.000 0.407 175 I N 0.483 120.882 120.570 -0.284 0.000 2.179 175 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 175 I C 2.808 178.766 176.117 -0.266 0.000 1.088 175 I CA 1.284 62.333 61.300 -0.418 0.000 1.357 175 I CB -0.635 36.969 38.000 -0.659 0.000 1.051 175 I HN 0.258 nan 8.210 nan 0.000 0.409 176 A N 0.938 123.723 122.820 -0.058 0.000 1.940 176 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 176 A C 2.308 179.977 177.584 0.142 0.000 1.176 176 A CA 1.585 53.754 52.037 0.220 0.000 0.631 176 A CB -0.838 18.289 19.000 0.211 0.000 0.814 176 A HN 0.418 nan 8.150 nan 0.000 0.446 177 I N -0.536 119.932 120.570 -0.171 0.000 2.315 177 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 177 I C 2.592 178.421 176.117 -0.481 0.000 1.117 177 I CA 1.259 62.324 61.300 -0.392 0.000 1.404 177 I CB -0.337 37.275 38.000 -0.647 0.000 1.071 177 I HN 0.220 nan 8.210 nan 0.000 0.419 178 S N 0.822 116.273 115.700 -0.415 0.000 2.383 178 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 178 S C 1.793 176.218 174.600 -0.292 0.000 1.030 178 S CA 1.545 59.513 58.200 -0.386 0.000 1.002 178 S CB -0.339 62.558 63.200 -0.506 0.000 0.829 178 S HN 0.258 nan 8.310 nan 0.000 0.467 179 F N 0.675 120.582 119.950 -0.071 0.000 2.084 179 F HA 0.037 4.564 4.527 0.000 0.000 0.296 179 F C 1.961 177.726 175.800 -0.058 0.000 1.111 179 F CA 0.535 58.496 58.000 -0.064 0.000 1.224 179 F CB -1.101 37.850 39.000 -0.081 0.000 0.991 179 F HN 0.111 nan 8.300 nan 0.000 0.471 180 F N -0.496 119.546 119.950 0.153 0.000 2.087 180 F HA -0.291 4.236 4.527 0.000 0.000 0.299 180 F C 2.372 178.342 175.800 0.284 0.000 1.100 180 F CA 1.494 59.584 58.000 0.149 0.000 1.226 180 F CB -0.886 38.144 39.000 0.050 0.000 0.983 180 F HN -0.115 nan 8.300 nan 0.000 0.479 181 F N -0.028 120.042 119.950 0.200 0.000 2.113 181 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 181 F C 2.644 178.484 175.800 0.068 0.000 1.103 181 F CA 1.583 59.644 58.000 0.102 0.000 1.248 181 F CB -1.832 37.191 39.000 0.039 0.000 0.999 181 F HN -0.117 nan 8.300 nan 0.000 0.475 182 T N -0.244 114.464 114.554 0.256 0.000 2.788 182 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 182 T C 1.773 176.554 174.700 0.134 0.000 1.044 182 T CA 1.655 63.845 62.100 0.149 0.000 1.139 182 T CB -0.488 68.438 68.868 0.097 0.000 0.867 182 T HN 0.226 nan 8.240 nan 0.000 0.454 183 N N 1.190 119.973 118.700 0.138 0.000 2.135 183 N HA -0.008 4.732 4.740 -0.000 0.000 0.186 183 N C 1.979 177.544 175.510 0.092 0.000 1.027 183 N CA 1.289 54.388 53.050 0.082 0.000 0.849 183 N CB -0.379 38.118 38.487 0.017 0.000 1.002 183 N HN 0.303 nan 8.380 nan 0.000 0.425 184 A N 1.071 123.973 122.820 0.137 0.000 1.908 184 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 184 A C 2.294 179.932 177.584 0.091 0.000 1.181 184 A CA 1.224 53.334 52.037 0.122 0.000 0.627 184 A CB -1.099 17.993 19.000 0.153 0.000 0.818 184 A HN 0.478 nan 8.150 nan 0.000 0.445 185 L N -0.685 120.594 121.223 0.094 0.000 1.990 185 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 185 L C 2.870 179.791 176.870 0.085 0.000 1.072 185 L CA 1.848 56.736 54.840 0.081 0.000 0.755 185 L CB -0.427 41.684 42.059 0.085 0.000 0.889 185 L HN 0.434 nan 8.230 nan 0.000 0.432 186 A N -0.739 122.125 122.820 0.074 0.000 1.930 186 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 186 A C 2.082 179.697 177.584 0.053 0.000 1.175 186 A CA 1.607 53.673 52.037 0.048 0.000 0.627 186 A CB -0.629 18.382 19.000 0.017 0.000 0.815 186 A HN 0.477 nan 8.150 nan 0.000 0.443 187 L N -0.373 120.885 121.223 0.059 0.000 2.056 187 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 187 L C 2.686 179.605 176.870 0.083 0.000 1.078 187 L CA 1.905 56.789 54.840 0.073 0.000 0.749 187 L CB -0.716 41.383 42.059 0.066 0.000 0.901 187 L HN 0.342 nan 8.230 nan 0.000 0.433 188 A N -0.043 122.821 122.820 0.074 0.000 1.869 188 A HA -0.253 4.066 4.320 -0.000 0.000 0.218 188 A C 2.253 179.885 177.584 0.080 0.000 1.203 188 A CA 2.420 54.498 52.037 0.067 0.000 0.638 188 A CB -1.154 17.885 19.000 0.065 0.000 0.831 188 A HN 0.488 nan 8.150 nan 0.000 0.450 189 L N -1.751 119.542 121.223 0.116 0.000 1.970 189 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 189 L C 2.743 179.689 176.870 0.127 0.000 1.071 189 L CA 2.144 57.086 54.840 0.170 0.000 0.751 189 L CB -0.942 41.255 42.059 0.230 0.000 0.889 189 L HN 0.704 nan 8.230 nan 0.000 0.432 190 H N 0.146 119.208 119.070 -0.013 0.000 2.289 190 H HA -0.158 4.398 4.556 -0.000 0.000 0.296 190 H C 2.055 177.362 175.328 -0.036 0.000 1.091 190 H CA 1.833 57.839 56.048 -0.070 0.000 1.274 190 H CB -0.659 29.020 29.762 -0.138 0.000 1.364 190 H HN 0.244 nan 8.280 nan 0.000 0.490 191 G N -0.128 108.604 108.800 -0.114 0.000 2.469 191 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 191 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 191 G C 1.925 176.734 174.900 -0.151 0.000 1.150 191 G CA 1.465 46.456 45.100 -0.181 0.000 0.763 191 G HN 0.677 nan 8.290 nan 0.000 0.561 192 A N 0.022 122.798 122.820 -0.073 0.000 1.930 192 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 192 A C 2.340 179.859 177.584 -0.109 0.000 1.175 192 A CA 1.563 53.560 52.037 -0.066 0.000 0.627 192 A CB -0.384 18.606 19.000 -0.016 0.000 0.815 192 A HN 0.385 nan 8.150 nan 0.000 0.443 193 L N 0.025 121.200 121.223 -0.080 0.000 1.976 193 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 193 L C 2.475 179.268 176.870 -0.128 0.000 1.071 193 L CA 2.053 56.844 54.840 -0.083 0.000 0.746 193 L CB -0.651 41.443 42.059 0.058 0.000 0.890 193 L HN 0.172 nan 8.230 nan 0.000 0.432 194 V N -0.440 119.367 119.914 -0.178 0.000 2.287 194 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 194 V C 2.594 178.611 176.094 -0.128 0.000 1.053 194 V CA 2.012 64.216 62.300 -0.160 0.000 1.027 194 V CB -0.589 31.085 31.823 -0.247 0.000 0.646 194 V HN 0.425 nan 8.190 nan 0.000 0.447 195 L N 0.760 121.902 121.223 -0.134 0.000 2.017 195 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 195 L C 2.773 179.582 176.870 -0.101 0.000 1.073 195 L CA 2.045 56.824 54.840 -0.102 0.000 0.745 195 L CB -0.679 41.326 42.059 -0.090 0.000 0.894 195 L HN 0.597 nan 8.230 nan 0.000 0.432 196 S N -0.325 115.299 115.700 -0.126 0.000 2.419 196 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 196 S C 2.022 176.546 174.600 -0.127 0.000 1.016 196 S CA 0.864 58.980 58.200 -0.140 0.000 0.974 196 S CB -0.314 62.756 63.200 -0.218 0.000 0.786 196 S HN 0.381 nan 8.310 nan 0.000 0.492 197 A N 1.873 124.622 122.820 -0.118 0.000 1.874 197 A HA 0.545 4.865 4.320 -0.000 0.000 0.214 197 A C 2.489 180.014 177.584 -0.098 0.000 1.189 197 A CA 1.204 53.180 52.037 -0.102 0.000 0.615 197 A CB -1.321 17.637 19.000 -0.071 0.000 0.830 197 A HN 0.820 nan 8.150 nan 0.000 0.443 198 A N -0.380 122.390 122.820 -0.083 0.000 2.014 198 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 198 A C 0.919 178.463 177.584 -0.066 0.000 1.163 198 A CA 0.875 52.870 52.037 -0.070 0.000 0.652 198 A CB -0.215 18.748 19.000 -0.061 0.000 0.808 198 A HN 0.514 nan 8.150 nan 0.000 0.449 199 N N 0.699 119.357 118.700 -0.070 0.000 2.844 199 N HA 0.247 4.987 4.740 -0.000 0.000 0.268 199 N C -2.930 172.542 175.510 -0.063 0.000 1.574 199 N CA -0.906 52.108 53.050 -0.060 0.000 0.838 199 N CB 1.142 39.597 38.487 -0.052 0.000 1.177 199 N HN 0.246 nan 8.380 nan 0.000 0.495 200 P HA 0.047 nan 4.420 nan 0.000 0.296 200 P C 0.237 177.511 177.300 -0.044 0.000 1.295 200 P CA -0.093 62.969 63.100 -0.063 0.000 0.754 200 P CB 0.889 32.546 31.700 -0.071 0.000 1.311 201 E N -0.505 119.675 120.200 -0.034 0.000 2.404 201 E HA 0.004 4.354 4.350 -0.000 0.000 0.261 201 E C 0.201 176.789 176.600 -0.021 0.000 1.074 201 E CA -0.275 56.112 56.400 -0.022 0.000 0.917 201 E CB 0.211 29.905 29.700 -0.011 0.000 0.965 201 E HN 0.209 nan 8.360 nan 0.000 0.433 202 K N 0.751 121.141 120.400 -0.017 0.000 2.466 202 K HA -0.058 4.262 4.320 -0.000 0.000 0.278 202 K C 0.746 177.338 176.600 -0.013 0.000 1.048 202 K CA 1.209 57.487 56.287 -0.015 0.000 1.088 202 K CB -0.241 32.252 32.500 -0.011 0.000 0.884 202 K HN 0.697 nan 8.250 nan 0.000 0.478 203 G N 3.025 111.816 108.800 -0.016 0.000 2.199 203 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 203 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 203 G C -0.108 174.782 174.900 -0.016 0.000 0.982 203 G CA 0.203 45.295 45.100 -0.014 0.000 0.632 203 G HN 0.574 nan 8.290 nan 0.000 0.529 204 K N 0.874 121.262 120.400 -0.021 0.000 2.090 204 K HA 0.430 4.750 4.320 -0.000 0.000 0.250 204 K C 0.417 176.994 176.600 -0.038 0.000 1.004 204 K CA -0.448 55.824 56.287 -0.025 0.000 0.919 204 K CB 0.885 33.369 32.500 -0.027 0.000 1.045 204 K HN 0.448 nan 8.250 nan 0.000 0.471 205 E N 1.244 121.417 120.200 -0.045 0.000 2.373 205 E HA 0.094 4.444 4.350 -0.000 0.000 0.263 205 E C -0.094 176.449 176.600 -0.094 0.000 1.073 205 E CA -0.287 56.078 56.400 -0.057 0.000 0.894 205 E CB 0.658 30.328 29.700 -0.051 0.000 1.008 205 E HN 0.288 nan 8.360 nan 0.000 0.420 206 M N 2.453 122.000 119.600 -0.087 0.000 2.286 206 M HA -0.067 4.413 4.480 -0.000 0.000 0.365 206 M C 0.248 176.443 176.300 -0.175 0.000 1.443 206 M CA 0.421 55.657 55.300 -0.107 0.000 0.951 206 M CB 0.114 32.668 32.600 -0.077 0.000 1.961 206 M HN 0.264 nan 8.290 nan 0.000 0.468 207 R N 1.774 122.132 120.500 -0.237 0.000 2.726 207 R HA 0.319 4.659 4.340 -0.000 0.000 0.272 207 R C 0.257 176.406 176.300 -0.252 0.000 1.097 207 R CA -0.146 55.688 56.100 -0.445 0.000 1.198 207 R CB 0.310 30.361 30.300 -0.415 0.000 1.114 207 R HN 0.737 nan 8.270 nan 0.000 0.550 208 T N -2.277 112.143 114.554 -0.224 0.000 2.948 208 T HA 0.427 4.777 4.350 -0.000 0.000 0.285 208 T C -1.876 172.890 174.700 0.110 0.000 1.019 208 T CA -1.868 60.249 62.100 0.029 0.000 1.013 208 T CB 1.714 70.667 68.868 0.141 0.000 1.117 208 T HN 0.258 nan 8.240 nan 0.000 0.533 209 P HA -0.036 nan 4.420 nan 0.000 0.218 209 P C 0.651 178.018 177.300 0.112 0.000 1.148 209 P CA 1.063 64.213 63.100 0.084 0.000 0.822 209 P CB -0.125 31.607 31.700 0.054 0.000 0.784 210 D N -1.464 119.011 120.400 0.125 0.000 2.182 210 D HA -0.174 4.466 4.640 -0.000 0.000 0.201 210 D C 1.796 178.141 176.300 0.076 0.000 0.986 210 D CA 1.249 55.298 54.000 0.082 0.000 0.847 210 D CB -0.914 39.919 40.800 0.056 0.000 0.942 210 D HN 0.340 nan 8.370 nan 0.000 0.467 211 H N 0.062 119.161 119.070 0.048 0.000 2.363 211 H HA 0.167 4.723 4.556 -0.000 0.000 0.301 211 H C 2.072 177.470 175.328 0.116 0.000 1.074 211 H CA 1.398 57.487 56.048 0.068 0.000 1.354 211 H CB -0.221 29.566 29.762 0.042 0.000 1.397 211 H HN 0.132 nan 8.280 nan 0.000 0.516 212 A N 0.831 123.791 122.820 0.234 0.000 1.858 212 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 212 A C 2.538 180.276 177.584 0.257 0.000 1.190 212 A CA 1.719 53.882 52.037 0.210 0.000 0.617 212 A CB -1.220 17.858 19.000 0.130 0.000 0.827 212 A HN 0.463 nan 8.150 nan 0.000 0.443 213 A N -1.064 121.851 122.820 0.159 0.000 1.940 213 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 213 A C 2.287 179.944 177.584 0.121 0.000 1.176 213 A CA 2.431 54.531 52.037 0.105 0.000 0.631 213 A CB -1.211 17.815 19.000 0.043 0.000 0.814 213 A HN 0.462 nan 8.150 nan 0.000 0.446 214 T N -1.145 113.480 114.554 0.117 0.000 2.812 214 T HA -0.063 4.287 4.350 -0.000 0.000 0.264 214 T C 1.592 176.356 174.700 0.106 0.000 1.042 214 T CA 1.255 63.399 62.100 0.073 0.000 1.140 214 T CB -0.391 68.486 68.868 0.015 0.000 0.870 214 T HN 0.490 nan 8.240 nan 0.000 0.445 215 F N 0.904 120.882 119.950 0.047 0.000 2.154 215 F HA -0.106 4.421 4.527 -0.000 0.000 0.301 215 F C 1.647 177.410 175.800 -0.062 0.000 1.087 215 F CA 1.190 59.192 58.000 0.004 0.000 1.274 215 F CB -0.374 38.646 39.000 0.033 0.000 1.009 215 F HN 0.102 nan 8.300 nan 0.000 0.485 216 F N 0.144 120.121 119.950 0.045 0.000 2.270 216 F HA 0.087 4.614 4.527 0.000 0.000 0.295 216 F C 2.475 178.214 175.800 -0.101 0.000 1.087 216 F CA 0.912 58.883 58.000 -0.048 0.000 1.365 216 F CB -0.379 38.656 39.000 0.058 0.000 1.056 216 F HN -0.277 nan 8.300 nan 0.000 0.506 217 R N 0.101 120.651 120.500 0.084 0.000 2.096 217 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 217 R C 1.655 177.930 176.300 -0.041 0.000 1.127 217 R CA 1.680 57.801 56.100 0.034 0.000 0.968 217 R CB -0.394 29.919 30.300 0.022 0.000 0.861 217 R HN 0.171 nan 8.270 nan 0.000 0.440 218 D N 0.279 120.606 120.400 -0.122 0.000 2.117 218 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 218 D C 1.697 177.850 176.300 -0.246 0.000 0.982 218 D CA 0.797 54.692 54.000 -0.175 0.000 0.828 218 D CB -0.074 40.596 40.800 -0.217 0.000 0.967 218 D HN 0.012 nan 8.370 nan 0.000 0.464 219 L N 0.201 121.176 121.223 -0.412 0.000 1.973 219 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 219 L C 1.792 178.530 176.870 -0.219 0.000 1.073 219 L CA 1.468 56.032 54.840 -0.460 0.000 0.746 219 L CB -0.197 41.354 42.059 -0.847 0.000 0.891 219 L HN 0.096 nan 8.230 nan 0.000 0.433 220 V N -4.004 115.848 119.914 -0.104 0.000 3.166 220 V HA 0.575 4.695 4.120 -0.000 0.000 0.332 220 V C 0.963 177.121 176.094 0.106 0.000 1.434 220 V CA 0.132 62.453 62.300 0.034 0.000 1.121 220 V CB -0.296 31.604 31.823 0.129 0.000 1.062 220 V HN 0.582 nan 8.190 nan 0.000 0.489 221 G N 0.271 109.118 108.800 0.078 0.000 2.179 221 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 221 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 221 G C -0.360 174.669 174.900 0.214 0.000 1.010 221 G CA 1.016 46.176 45.100 0.101 0.000 0.736 221 G HN 1.655 nan 8.290 nan 0.000 0.513 222 Y N -0.584 119.769 120.300 0.089 0.000 2.474 222 Y HA 0.561 5.111 4.550 -0.000 0.000 0.326 222 Y C -0.896 175.077 175.900 0.121 0.000 1.160 222 Y CA -0.683 57.467 58.100 0.083 0.000 1.056 222 Y CB 1.491 39.986 38.460 0.058 0.000 1.330 222 Y HN 0.622 nan 8.280 nan 0.000 0.447 223 S N 6.858 122.014 115.700 -0.907 0.000 2.707 223 S HA 0.360 4.830 4.470 -0.000 0.000 0.312 223 S C 0.326 174.368 174.600 -0.930 0.000 1.116 223 S CA -0.623 57.181 58.200 -0.660 0.000 1.078 223 S CB 0.773 63.827 63.200 -0.242 0.000 0.997 223 S HN 0.877 nan 8.310 nan 0.000 0.477 224 I N 4.707 124.873 120.570 -0.673 0.000 2.676 224 I HA 0.233 4.403 4.170 -0.000 0.000 0.259 224 I C 0.968 176.985 176.117 -0.167 0.000 1.194 224 I CA 1.548 62.670 61.300 -0.296 0.000 1.473 224 I CB -0.314 37.666 38.000 -0.035 0.000 1.096 224 I HN 1.020 nan 8.210 nan 0.000 0.443 225 G N -0.293 108.404 108.800 -0.171 0.000 2.690 225 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.686 225 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.686 225 G C 0.469 175.346 174.900 -0.038 0.000 1.277 225 G CA -0.053 44.999 45.100 -0.080 0.000 0.799 225 G HN 0.338 nan 8.290 nan 0.000 0.613 226 T N -0.926 113.639 114.554 0.017 0.000 2.788 226 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 226 T C 2.438 177.231 174.700 0.154 0.000 1.044 226 T CA 2.308 64.473 62.100 0.108 0.000 1.139 226 T CB -0.106 68.828 68.868 0.110 0.000 0.867 226 T HN 1.313 nan 8.240 nan 0.000 0.454 227 L N 1.525 122.780 121.223 0.054 0.000 2.313 227 L HA 0.382 4.722 4.340 -0.000 0.000 0.214 227 L C 2.446 179.333 176.870 0.028 0.000 1.119 227 L CA 1.346 56.204 54.840 0.031 0.000 0.809 227 L CB -1.126 40.927 42.059 -0.009 0.000 0.933 227 L HN 0.417 nan 8.230 nan 0.000 0.449 228 G N -0.226 108.576 108.800 0.004 0.000 2.505 228 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.214 228 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.214 228 G C 1.523 176.378 174.900 -0.074 0.000 1.237 228 G CA 0.775 45.860 45.100 -0.024 0.000 0.802 228 G HN 0.341 nan 8.290 nan 0.000 0.549 229 I N 0.829 121.306 120.570 -0.155 0.000 2.399 229 I HA -0.156 4.014 4.170 -0.000 0.000 0.254 229 I C 2.353 178.215 176.117 -0.424 0.000 1.146 229 I CA 1.318 62.432 61.300 -0.309 0.000 1.412 229 I CB -0.402 37.333 38.000 -0.442 0.000 1.076 229 I HN 0.314 nan 8.210 nan 0.000 0.432 230 H N -0.754 118.178 119.070 -0.230 0.000 2.415 230 H HA 0.098 4.654 4.556 0.000 0.000 0.297 230 H C 2.332 177.577 175.328 -0.139 0.000 1.048 230 H CA 1.084 57.004 56.048 -0.212 0.000 1.365 230 H CB -0.004 29.647 29.762 -0.186 0.000 1.421 230 H HN 0.208 nan 8.280 nan 0.000 0.533 231 R N -0.139 120.356 120.500 -0.009 0.000 2.092 231 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 231 R C 1.888 178.162 176.300 -0.042 0.000 1.119 231 R CA 0.810 56.897 56.100 -0.022 0.000 0.970 231 R CB -0.215 30.075 30.300 -0.016 0.000 0.864 231 R HN 0.163 nan 8.270 nan 0.000 0.440 232 L N 0.357 121.543 121.223 -0.062 0.000 1.994 232 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 232 L C 2.170 178.999 176.870 -0.069 0.000 1.071 232 L CA 2.242 57.047 54.840 -0.059 0.000 0.745 232 L CB -1.155 40.861 42.059 -0.072 0.000 0.892 232 L HN 0.197 nan 8.230 nan 0.000 0.431 233 G N -0.408 108.330 108.800 -0.103 0.000 2.514 233 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 233 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 233 G C 1.619 176.474 174.900 -0.074 0.000 1.198 233 G CA 1.113 46.158 45.100 -0.092 0.000 0.780 233 G HN 0.431 nan 8.290 nan 0.000 0.565 234 L N -0.046 121.140 121.223 -0.062 0.000 2.043 234 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 234 L C 2.605 179.410 176.870 -0.108 0.000 1.075 234 L CA 1.773 56.579 54.840 -0.057 0.000 0.752 234 L CB -0.509 41.541 42.059 -0.016 0.000 0.891 234 L HN 0.229 nan 8.230 nan 0.000 0.432 235 L N -1.420 119.741 121.223 -0.104 0.000 2.023 235 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 235 L C 2.357 179.104 176.870 -0.206 0.000 1.073 235 L CA 1.545 56.298 54.840 -0.144 0.000 0.745 235 L CB -0.399 41.602 42.059 -0.096 0.000 0.900 235 L HN 0.239 nan 8.230 nan 0.000 0.435 236 L N -1.394 119.745 121.223 -0.140 0.000 2.013 236 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 236 L C 2.547 179.282 176.870 -0.224 0.000 1.073 236 L CA 1.552 56.316 54.840 -0.127 0.000 0.753 236 L CB -0.820 41.255 42.059 0.026 0.000 0.890 236 L HN 0.254 nan 8.230 nan 0.000 0.432 237 S N 0.177 115.766 115.700 -0.186 0.000 2.354 237 S HA -0.182 4.288 4.470 -0.000 0.000 0.219 237 S C 1.934 176.395 174.600 -0.232 0.000 1.035 237 S CA 1.378 59.450 58.200 -0.213 0.000 1.037 237 S CB -0.476 62.645 63.200 -0.132 0.000 0.956 237 S HN 0.297 nan 8.310 nan 0.000 0.428 238 L N 1.165 122.232 121.223 -0.259 0.000 2.187 238 L HA -0.115 4.225 4.340 -0.000 0.000 0.213 238 L C 2.423 179.193 176.870 -0.167 0.000 1.100 238 L CA 0.922 55.558 54.840 -0.341 0.000 0.765 238 L CB -0.639 41.021 42.059 -0.664 0.000 0.904 238 L HN 0.293 nan 8.230 nan 0.000 0.437 239 S N -0.256 115.272 115.700 -0.287 0.000 2.377 239 S HA -0.019 4.451 4.470 -0.000 0.000 0.223 239 S C 2.252 176.783 174.600 -0.116 0.000 1.030 239 S CA 0.866 58.865 58.200 -0.335 0.000 0.970 239 S CB -0.079 62.535 63.200 -0.977 0.000 0.830 239 S HN 0.471 nan 8.310 nan 0.000 0.473 240 A N 1.350 124.040 122.820 -0.217 0.000 1.884 240 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 240 A C 2.303 179.982 177.584 0.157 0.000 1.197 240 A CA 1.935 53.934 52.037 -0.063 0.000 0.637 240 A CB -1.118 17.399 19.000 -0.806 0.000 0.827 240 A HN 0.344 nan 8.150 nan 0.000 0.450 241 V N -1.453 118.520 119.914 0.098 0.000 2.515 241 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 241 V C 2.216 178.455 176.094 0.242 0.000 1.058 241 V CA 1.861 64.308 62.300 0.244 0.000 1.064 241 V CB -0.801 31.161 31.823 0.232 0.000 0.675 241 V HN 0.645 nan 8.190 nan 0.000 0.461 242 F N 0.114 120.129 119.950 0.110 0.000 2.146 242 F HA -0.154 4.373 4.527 0.000 0.000 0.298 242 F C 1.919 177.639 175.800 -0.133 0.000 1.096 242 F CA 1.696 59.681 58.000 -0.024 0.000 1.275 242 F CB -0.284 38.642 39.000 -0.124 0.000 1.008 242 F HN 0.163 nan 8.300 nan 0.000 0.480 243 F N 0.061 120.094 119.950 0.138 0.000 2.367 243 F HA -0.065 4.462 4.527 0.000 0.000 0.298 243 F C 2.627 178.423 175.800 -0.008 0.000 1.094 243 F CA 1.225 59.254 58.000 0.049 0.000 1.409 243 F CB -0.963 38.175 39.000 0.231 0.000 1.064 243 F HN -0.114 nan 8.300 nan 0.000 0.528 244 S N -0.061 115.773 115.700 0.224 0.000 2.368 244 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 244 S C 2.409 177.066 174.600 0.094 0.000 1.030 244 S CA 1.089 59.399 58.200 0.183 0.000 0.999 244 S CB -0.636 62.712 63.200 0.248 0.000 0.844 244 S HN 0.363 nan 8.310 nan 0.000 0.459 245 A N 1.352 124.170 122.820 -0.004 0.000 1.877 245 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 245 A C 2.125 179.651 177.584 -0.097 0.000 1.186 245 A CA 1.480 53.487 52.037 -0.051 0.000 0.620 245 A CB -0.841 18.067 19.000 -0.153 0.000 0.822 245 A HN 0.417 nan 8.150 nan 0.000 0.443 246 L N 0.662 121.732 121.223 -0.256 0.000 2.012 246 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 246 L C 2.790 179.624 176.870 -0.060 0.000 1.073 246 L CA 2.572 57.275 54.840 -0.229 0.000 0.748 246 L CB -0.836 41.026 42.059 -0.328 0.000 0.891 246 L HN 0.693 nan 8.230 nan 0.000 0.431 247 C N -1.450 117.847 119.300 -0.004 0.000 2.419 247 C HA -0.111 4.349 4.460 -0.000 0.000 0.281 247 C C 2.461 177.504 174.990 0.088 0.000 1.336 247 C CA 0.538 59.543 59.018 -0.021 0.000 1.770 247 C CB -0.929 26.817 27.740 0.009 0.000 1.929 247 C HN 0.587 nan 8.230 nan 0.000 0.509 248 M N 0.462 120.151 119.600 0.149 0.000 2.325 248 M HA 0.173 4.653 4.480 -0.000 0.000 0.265 248 M C 2.105 178.500 176.300 0.159 0.000 1.094 248 M CA 0.934 56.359 55.300 0.209 0.000 1.161 248 M CB -1.373 31.364 32.600 0.228 0.000 1.358 248 M HN 0.434 nan 8.290 nan 0.000 0.446 249 I N 1.707 122.342 120.570 0.108 0.000 2.423 249 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 249 I C 2.063 178.232 176.117 0.087 0.000 1.151 249 I CA 1.184 62.541 61.300 0.095 0.000 1.421 249 I CB -0.336 37.690 38.000 0.043 0.000 1.079 249 I HN 0.334 nan 8.210 nan 0.000 0.431 250 I N -3.608 117.015 120.570 0.088 0.000 3.030 250 I HA 0.050 4.220 4.170 -0.000 0.000 0.270 250 I C 0.795 177.028 176.117 0.193 0.000 1.211 250 I CA 0.252 61.624 61.300 0.121 0.000 1.479 250 I CB -1.044 37.018 38.000 0.102 0.000 1.105 250 I HN -0.071 nan 8.210 nan 0.000 0.447 251 T N 2.515 117.187 114.554 0.196 0.000 2.737 251 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 251 T C 1.005 175.726 174.700 0.035 0.000 0.922 251 T CA 0.858 63.052 62.100 0.156 0.000 1.079 251 T CB 0.887 69.879 68.868 0.207 0.000 0.892 251 T HN 0.734 nan 8.240 nan 0.000 0.514 252 G N 3.131 111.951 108.800 0.033 0.000 2.195 252 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.246 252 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.246 252 G C 0.944 175.910 174.900 0.110 0.000 0.984 252 G CA 0.966 46.139 45.100 0.122 0.000 0.633 252 G HN 0.859 nan 8.290 nan 0.000 0.525 253 T N -1.326 113.308 114.554 0.133 0.000 3.205 253 T HA 0.408 4.758 4.350 -0.000 0.000 0.238 253 T C 2.392 177.199 174.700 0.179 0.000 0.974 253 T CA 1.271 63.442 62.100 0.118 0.000 1.246 253 T CB -0.290 68.629 68.868 0.086 0.000 1.007 253 T HN 1.080 nan 8.240 nan 0.000 0.414 254 I N -3.546 117.122 120.570 0.163 0.000 4.057 254 I HA 0.484 4.654 4.170 -0.000 0.000 0.334 254 I C 0.151 176.348 176.117 0.132 0.000 1.308 254 I CA -0.773 60.615 61.300 0.146 0.000 1.125 254 I CB 0.628 38.702 38.000 0.122 0.000 1.034 254 I HN 0.290 nan 8.210 nan 0.000 0.401 255 W N 2.718 123.941 121.300 -0.127 0.000 2.884 255 W HA 0.317 4.977 4.660 -0.000 0.000 0.336 255 W C -1.483 174.881 176.519 -0.258 0.000 1.038 255 W CA -0.892 56.214 57.345 -0.398 0.000 1.247 255 W CB 1.922 31.015 29.460 -0.611 0.000 1.351 255 W HN 0.152 nan 8.180 nan 0.000 0.446 256 F N 1.387 120.985 119.950 -0.587 0.000 2.729 256 F HA 0.371 4.898 4.527 -0.000 0.000 0.315 256 F C 0.376 175.958 175.800 -0.363 0.000 1.102 256 F CA -0.520 57.328 58.000 -0.254 0.000 1.204 256 F CB -0.209 38.703 39.000 -0.146 0.000 1.052 256 F HN -0.172 nan 8.300 nan 0.000 0.551 257 D N 0.311 120.086 120.400 -1.041 0.000 2.567 257 D HA 0.182 4.822 4.640 -0.000 0.000 0.275 257 D C 0.014 176.245 176.300 -0.116 0.000 1.195 257 D CA -0.344 53.292 54.000 -0.606 0.000 1.087 257 D CB 0.409 40.646 40.800 -0.939 0.000 1.165 257 D HN 0.030 nan 8.370 nan 0.000 0.609 258 Q N -0.089 119.763 119.800 0.087 0.000 2.304 258 Q HA 0.031 4.371 4.340 -0.000 0.000 0.260 258 Q C 0.749 177.051 176.000 0.503 0.000 0.965 258 Q CA 0.003 55.979 55.803 0.288 0.000 0.898 258 Q CB 0.980 29.845 28.738 0.211 0.000 1.196 258 Q HN 0.558 nan 8.270 nan 0.000 0.402 259 W N 1.856 123.488 121.300 0.553 0.000 2.363 259 W HA -0.185 4.475 4.660 -0.000 0.000 0.296 259 W C 2.059 178.809 176.519 0.386 0.000 1.212 259 W CA 0.854 58.413 57.345 0.356 0.000 1.260 259 W CB 0.061 29.601 29.460 0.133 0.000 1.131 259 W HN 0.562 nan 8.180 nan 0.000 0.530 260 V N 0.602 120.795 119.914 0.464 0.000 2.469 260 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 260 V C 1.593 177.935 176.094 0.414 0.000 1.064 260 V CA 2.457 64.822 62.300 0.109 0.000 1.066 260 V CB -0.453 31.082 31.823 -0.480 0.000 0.667 260 V HN 0.046 nan 8.190 nan 0.000 0.461 261 D N -1.298 119.346 120.400 0.407 0.000 2.269 261 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 261 D C 1.558 178.120 176.300 0.437 0.000 0.963 261 D CA 1.182 55.405 54.000 0.372 0.000 0.864 261 D CB -0.261 40.740 40.800 0.335 0.000 0.936 261 D HN 0.819 nan 8.370 nan 0.000 0.505 262 W N 0.113 121.540 121.300 0.212 0.000 2.421 262 W HA -0.169 4.491 4.660 -0.000 0.000 0.270 262 W C 1.131 177.678 176.519 0.045 0.000 1.233 262 W CA 0.724 57.976 57.345 -0.154 0.000 1.226 262 W CB -0.446 28.498 29.460 -0.859 0.000 1.121 262 W HN -0.040 nan 8.180 nan 0.000 0.579 263 W N 0.456 121.944 121.300 0.313 0.000 2.800 263 W HA -0.009 4.651 4.660 -0.000 0.000 0.249 263 W C 2.298 178.749 176.519 -0.115 0.000 1.294 263 W CA 0.804 58.196 57.345 0.079 0.000 1.402 263 W CB -0.680 28.903 29.460 0.204 0.000 1.126 263 W HN -0.038 nan 8.180 nan 0.000 0.652 264 Q N 0.291 120.172 119.800 0.134 0.000 2.291 264 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 264 Q C 2.170 178.162 176.000 -0.012 0.000 0.976 264 Q CA 1.602 57.444 55.803 0.066 0.000 0.875 264 Q CB -0.671 28.125 28.738 0.096 0.000 0.927 264 Q HN 0.638 nan 8.270 nan 0.000 0.450 265 W N 0.091 121.291 121.300 -0.167 0.000 2.333 265 W HA -0.246 4.414 4.660 0.000 0.000 0.316 265 W C 1.590 178.065 176.519 -0.074 0.000 1.215 265 W CA 0.568 57.784 57.345 -0.214 0.000 1.278 265 W CB -1.414 27.769 29.460 -0.462 0.000 1.154 265 W HN 0.299 nan 8.180 nan 0.000 0.486 266 W N 2.157 122.617 121.300 -1.400 0.000 2.329 266 W HA -0.244 4.416 4.660 -0.000 0.000 0.324 266 W C 2.381 178.637 176.519 -0.438 0.000 1.222 266 W CA 2.615 59.173 57.345 -1.311 0.000 1.270 266 W CB -0.991 27.752 29.460 -1.196 0.000 1.167 266 W HN -0.170 nan 8.180 nan 0.000 0.467 267 V N 1.904 121.689 119.914 -0.215 0.000 2.867 267 V HA -0.214 3.906 4.120 -0.000 0.000 0.260 267 V C 1.565 177.573 176.094 -0.143 0.000 1.099 267 V CA 1.858 64.027 62.300 -0.217 0.000 1.122 267 V CB -0.521 31.267 31.823 -0.059 0.000 0.708 267 V HN 0.091 nan 8.190 nan 0.000 0.490 268 K N -0.041 120.282 120.400 -0.128 0.000 2.576 268 K HA 0.322 4.642 4.320 -0.000 0.000 0.209 268 K C -0.080 176.404 176.600 -0.193 0.000 1.049 268 K CA -0.273 55.957 56.287 -0.095 0.000 1.140 268 K CB 0.277 32.748 32.500 -0.050 0.000 0.871 268 K HN 0.393 nan 8.250 nan 0.000 0.479 269 L N 2.236 123.249 121.223 -0.350 0.000 2.455 269 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 269 L C -1.370 174.982 176.870 -0.864 0.000 1.174 269 L CA -1.480 52.843 54.840 -0.861 0.000 0.869 269 L CB 0.520 41.576 42.059 -1.672 0.000 1.130 269 L HN -0.031 nan 8.230 nan 0.000 0.474 270 P HA -0.172 nan 4.420 nan 0.000 0.221 270 P C 0.978 178.156 177.300 -0.203 0.000 1.145 270 P CA 1.257 64.181 63.100 -0.294 0.000 0.795 270 P CB -0.024 31.610 31.700 -0.109 0.000 0.775 271 W N -1.022 120.041 121.300 -0.394 0.000 2.595 271 W HA 0.040 4.700 4.660 -0.000 0.000 0.257 271 W C 0.795 177.175 176.519 -0.232 0.000 1.267 271 W CA 0.280 57.393 57.345 -0.386 0.000 1.300 271 W CB -1.901 27.200 29.460 -0.598 0.000 1.120 271 W HN 0.289 nan 8.180 nan 0.000 0.618 272 W N -2.074 119.184 121.300 -0.071 0.000 1.807 272 W HA 0.677 5.337 4.660 -0.000 0.000 0.251 272 W C 1.571 178.004 176.519 -0.143 0.000 0.848 272 W CA -0.931 56.361 57.345 -0.088 0.000 1.157 272 W CB -1.243 28.149 29.460 -0.112 0.000 0.992 272 W HN -0.173 nan 8.180 nan 0.000 0.506 273 A N 2.186 125.112 122.820 0.176 0.000 1.917 273 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 273 A C 1.544 179.152 177.584 0.040 0.000 1.182 273 A CA 2.432 54.512 52.037 0.071 0.000 0.633 273 A CB -0.913 18.069 19.000 -0.031 0.000 0.819 273 A HN 0.476 nan 8.150 nan 0.000 0.448 274 N N -1.134 117.591 118.700 0.041 0.000 2.236 274 N HA 0.280 5.020 4.740 -0.000 0.000 0.196 274 N C -0.294 175.238 175.510 0.037 0.000 1.114 274 N CA -0.205 52.862 53.050 0.028 0.000 0.859 274 N CB 0.310 38.809 38.487 0.020 0.000 0.982 274 N HN 0.442 nan 8.380 nan 0.000 0.493 275 I N 2.790 123.397 120.570 0.061 0.000 2.587 275 I HA 0.079 4.249 4.170 -0.000 0.000 0.284 275 I C -1.816 174.319 176.117 0.029 0.000 1.134 275 I CA -1.586 59.748 61.300 0.056 0.000 1.410 275 I CB 0.198 38.253 38.000 0.092 0.000 1.392 275 I HN -0.083 nan 8.210 nan 0.000 0.545 276 P HA 0.344 nan 4.420 nan 0.000 0.274 276 P C 0.175 177.477 177.300 0.003 0.000 1.246 276 P CA 0.183 63.288 63.100 0.009 0.000 0.795 276 P CB 0.714 32.420 31.700 0.010 0.000 1.006 277 G N -0.942 107.856 108.800 -0.004 0.000 2.757 277 G HA2 0.379 4.339 3.960 -0.000 0.000 0.638 277 G HA3 0.379 4.339 3.960 -0.000 0.000 0.638 277 G C 0.036 174.925 174.900 -0.019 0.000 1.344 277 G CA -0.014 45.081 45.100 -0.008 0.000 0.855 277 G HN 1.144 nan 8.290 nan 0.000 0.537 278 G N -1.513 107.274 108.800 -0.022 0.000 2.488 278 G HA2 0.050 4.010 3.960 -0.000 0.000 0.237 278 G HA3 0.050 4.010 3.960 -0.000 0.000 0.237 278 G C 0.881 175.764 174.900 -0.029 0.000 1.209 278 G CA 0.684 45.764 45.100 -0.033 0.000 0.929 278 G HN 1.639 nan 8.290 nan 0.000 0.578 279 I N 0.912 121.461 120.570 -0.036 0.000 3.172 279 I HA 0.135 4.305 4.170 -0.000 0.000 0.278 279 I C 1.586 177.689 176.117 -0.024 0.000 1.174 279 I CA 0.858 62.142 61.300 -0.027 0.000 1.445 279 I CB -0.633 37.350 38.000 -0.029 0.000 1.175 279 I HN 0.419 nan 8.210 nan 0.000 0.447 280 N N 1.399 120.078 118.700 -0.034 0.000 2.279 280 N HA 0.237 4.977 4.740 -0.000 0.000 0.226 280 N C 0.503 175.998 175.510 -0.025 0.000 1.126 280 N CA 0.176 53.209 53.050 -0.028 0.000 0.846 280 N CB 1.395 39.859 38.487 -0.039 0.000 1.050 280 N HN 0.281 nan 8.380 nan 0.000 0.502 281 G N 0.000 108.787 108.800 -0.022 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925