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 3en3_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVVVTTIMES PYVMYKKNHE MFEGNDKYEG YCVDLASEIA KHIGIKYKIA DATA SEQUENCE IVPDGKYGAR DADTKIWNGM VGELVYGKAE IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLAKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE YEKMWTYMRS AEPSVFTRTT AEGVARVRKS KGKFAFLLES TMNEYTEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGVAT PKGSSLRTPV NLAVLKLSEA GVLDKLKNKW DATA SEQUENCE WYDKGEc 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.719 174.700 0.032 0.000 1.109 1 T CA 0.000 62.114 62.100 0.023 0.000 1.349 1 T CB 0.000 68.882 68.868 0.024 0.000 0.612 2 V N 3.194 123.141 119.914 0.055 0.000 2.435 2 V HA 0.656 4.766 4.120 -0.017 0.000 0.290 2 V C -0.080 176.057 176.094 0.071 0.000 1.030 2 V CA -0.644 61.690 62.300 0.056 0.000 0.881 2 V CB 1.704 33.565 31.823 0.062 0.000 0.983 2 V HN 0.293 nan 8.190 nan 0.000 0.445 3 V N 6.272 126.210 119.914 0.039 0.000 2.406 3 V HA 0.306 4.416 4.120 -0.017 0.000 0.272 3 V C 0.007 176.114 176.094 0.021 0.000 1.043 3 V CA -0.362 61.958 62.300 0.033 0.000 0.915 3 V CB 1.578 33.409 31.823 0.013 0.000 0.988 3 V HN 0.592 nan 8.190 nan 0.000 0.466 4 V N 4.579 124.517 119.914 0.039 0.000 2.328 4 V HA 0.303 4.413 4.120 -0.017 0.000 0.278 4 V C 0.476 176.545 176.094 -0.042 0.000 1.021 4 V CA -0.200 62.099 62.300 -0.002 0.000 0.838 4 V CB 1.658 33.496 31.823 0.025 0.000 0.999 4 V HN 0.924 nan 8.190 nan 0.000 0.447 5 T N 4.058 118.571 114.554 -0.068 0.000 2.845 5 T HA 0.588 4.928 4.350 -0.017 0.000 0.288 5 T C -0.131 174.489 174.700 -0.134 0.000 0.980 5 T CA 0.216 62.259 62.100 -0.096 0.000 1.071 5 T CB 1.179 69.997 68.868 -0.084 0.000 0.941 5 T HN 0.915 nan 8.240 nan 0.000 0.487 6 T N 3.419 117.867 114.554 -0.177 0.000 2.665 6 T HA 0.674 5.013 4.350 -0.017 0.000 0.303 6 T C -1.774 172.764 174.700 -0.269 0.000 1.334 6 T CA -0.639 61.327 62.100 -0.223 0.000 1.011 6 T CB 1.034 69.770 68.868 -0.221 0.000 1.573 6 T HN 0.678 nan 8.240 nan 0.000 0.492 7 I N 0.993 121.384 120.570 -0.298 0.000 2.994 7 I HA 0.522 4.682 4.170 -0.017 0.000 0.306 7 I C -0.857 175.119 176.117 -0.234 0.000 1.195 7 I CA -1.308 59.814 61.300 -0.297 0.000 1.001 7 I CB 2.138 39.867 38.000 -0.451 0.000 1.244 7 I HN 0.581 nan 8.210 nan 0.000 0.437 8 M N 4.478 123.965 119.600 -0.188 0.000 2.156 8 M HA 0.283 4.753 4.480 -0.017 0.000 0.345 8 M C -0.890 175.376 176.300 -0.058 0.000 1.398 8 M CA 0.292 55.502 55.300 -0.150 0.000 1.148 8 M CB -0.285 32.222 32.600 -0.154 0.000 1.663 8 M HN 0.377 nan 8.290 nan 0.000 0.464 9 E N 1.626 121.808 120.200 -0.031 0.000 2.343 9 E HA 0.323 4.662 4.350 -0.017 0.000 0.286 9 E C -1.338 175.278 176.600 0.027 0.000 0.915 9 E CA -0.153 56.282 56.400 0.058 0.000 0.784 9 E CB 1.544 31.325 29.700 0.135 0.000 1.251 9 E HN 0.493 nan 8.360 nan 0.000 0.407 10 S N 5.060 120.719 115.700 -0.067 0.000 2.548 10 S HA 0.314 4.774 4.470 -0.017 0.000 0.277 10 S C -1.985 172.145 174.600 -0.783 0.000 1.315 10 S CA -0.824 57.183 58.200 -0.322 0.000 1.050 10 S CB 0.864 63.963 63.200 -0.170 0.000 0.918 10 S HN 0.430 nan 8.310 nan 0.000 0.497 11 P HA 0.251 nan 4.420 nan 0.000 0.257 11 P C -0.307 176.507 177.300 -0.809 0.000 1.737 11 P CA -0.157 62.372 63.100 -0.951 0.000 1.130 11 P CB -0.094 30.977 31.700 -1.048 0.000 1.572 12 Y N -0.429 119.628 120.300 -0.405 0.000 2.201 12 Y HA 0.082 4.622 4.550 -0.016 0.000 0.292 12 Y C 1.354 177.077 175.900 -0.295 0.000 1.119 12 Y CA 0.804 58.761 58.100 -0.238 0.000 1.127 12 Y CB 0.030 38.426 38.460 -0.106 0.000 1.019 12 Y HN -0.237 nan 8.280 nan 0.000 0.514 13 V N 2.394 122.243 119.914 -0.108 0.000 2.623 13 V HA 0.439 4.549 4.120 -0.017 0.000 0.304 13 V C -0.486 175.498 176.094 -0.182 0.000 1.054 13 V CA -0.840 61.348 62.300 -0.186 0.000 0.882 13 V CB 1.766 33.458 31.823 -0.219 0.000 1.002 13 V HN 0.224 nan 8.190 nan 0.000 0.424 14 M N 2.834 122.343 119.600 -0.152 0.000 2.682 14 M HA 0.631 5.101 4.480 -0.017 0.000 0.272 14 M C -1.895 174.396 176.300 -0.014 0.000 1.232 14 M CA -0.905 54.326 55.300 -0.115 0.000 0.849 14 M CB 2.031 34.582 32.600 -0.082 0.000 1.695 14 M HN 0.347 nan 8.290 nan 0.000 0.481 15 Y N 1.978 122.273 120.300 -0.008 0.000 2.425 15 Y HA 0.317 4.858 4.550 -0.016 0.000 0.331 15 Y C 0.505 176.400 175.900 -0.009 0.000 1.157 15 Y CA 0.142 58.176 58.100 -0.111 0.000 1.372 15 Y CB 0.484 38.713 38.460 -0.384 0.000 1.253 15 Y HN 0.532 nan 8.280 nan 0.000 0.536 16 K N 2.247 122.765 120.400 0.198 0.000 2.276 16 K HA 0.050 4.360 4.320 -0.017 0.000 0.259 16 K C 0.127 176.875 176.600 0.247 0.000 1.001 16 K CA -0.526 55.856 56.287 0.159 0.000 0.927 16 K CB 0.454 32.959 32.500 0.008 0.000 0.969 16 K HN 0.478 nan 8.250 nan 0.000 0.490 17 K N 2.194 122.718 120.400 0.206 0.000 2.451 17 K HA -0.091 4.219 4.320 -0.017 0.000 0.280 17 K C -0.694 176.039 176.600 0.223 0.000 1.020 17 K CA 0.230 56.633 56.287 0.195 0.000 1.008 17 K CB 0.106 32.693 32.500 0.144 0.000 0.917 17 K HN 0.559 nan 8.250 nan 0.000 0.478 18 N N 2.411 121.194 118.700 0.138 0.000 2.727 18 N HA -0.185 4.545 4.740 -0.017 0.000 0.251 18 N C -0.035 175.541 175.510 0.110 0.000 1.040 18 N CA 1.358 54.427 53.050 0.032 0.000 0.712 18 N CB -1.814 36.684 38.487 0.017 0.000 0.912 18 N HN 0.797 nan 8.380 nan 0.000 0.545 19 H N -2.094 117.034 119.070 0.096 0.000 2.546 19 H HA 0.169 4.715 4.556 -0.016 0.000 0.277 19 H C 1.486 176.818 175.328 0.006 0.000 1.004 19 H CA 1.020 57.147 56.048 0.131 0.000 1.231 19 H CB 0.183 29.867 29.762 -0.129 0.000 1.382 19 H HN 0.268 nan 8.280 nan 0.000 0.580 20 E N 1.259 121.174 120.200 -0.475 0.000 2.118 20 E HA -0.163 4.177 4.350 -0.017 0.000 0.195 20 E C 1.811 178.283 176.600 -0.214 0.000 0.992 20 E CA 1.851 58.048 56.400 -0.337 0.000 0.804 20 E CB -0.165 29.328 29.700 -0.344 0.000 0.741 20 E HN 0.884 nan 8.360 nan 0.000 0.458 21 M N -1.433 117.988 119.600 -0.297 0.000 2.505 21 M HA 0.276 4.746 4.480 -0.017 0.000 0.230 21 M C -0.624 175.348 176.300 -0.547 0.000 1.153 21 M CA 0.262 55.319 55.300 -0.405 0.000 0.997 21 M CB 0.199 32.514 32.600 -0.474 0.000 1.606 21 M HN -0.231 nan 8.290 nan 0.000 0.481 22 F N 0.610 120.524 119.950 -0.060 0.000 2.538 22 F HA 0.573 5.091 4.527 -0.016 0.000 0.325 22 F C 0.203 175.977 175.800 -0.044 0.000 1.066 22 F CA -0.890 57.085 58.000 -0.041 0.000 0.946 22 F CB 1.483 40.464 39.000 -0.031 0.000 1.199 22 F HN 0.036 nan 8.300 nan 0.000 0.473 23 E N 0.362 120.669 120.200 0.179 0.000 2.244 23 E HA 0.551 4.891 4.350 -0.017 0.000 0.266 23 E C 0.382 177.024 176.600 0.070 0.000 0.914 23 E CA -0.361 56.091 56.400 0.086 0.000 0.794 23 E CB 1.974 31.705 29.700 0.051 0.000 1.210 23 E HN 0.799 nan 8.360 nan 0.000 0.414 24 G N 2.727 111.560 108.800 0.056 0.000 2.622 24 G HA2 -0.402 3.548 3.960 -0.017 0.000 0.307 24 G HA3 -0.402 3.548 3.960 -0.017 0.000 0.307 24 G C 0.691 175.647 174.900 0.094 0.000 1.226 24 G CA 0.556 45.694 45.100 0.063 0.000 0.997 24 G HN 0.619 nan 8.290 nan 0.000 0.551 25 N N 1.586 120.326 118.700 0.066 0.000 2.381 25 N HA -0.003 4.727 4.740 -0.017 0.000 0.182 25 N C 1.490 177.053 175.510 0.088 0.000 1.025 25 N CA 1.433 54.556 53.050 0.120 0.000 0.888 25 N CB -0.329 38.123 38.487 -0.058 0.000 0.965 25 N HN 0.505 nan 8.380 nan 0.000 0.438 26 D N 0.615 121.014 120.400 -0.001 0.000 2.348 26 D HA -0.038 4.592 4.640 -0.017 0.000 0.216 26 D C 1.402 177.558 176.300 -0.241 0.000 0.970 26 D CA 0.533 54.474 54.000 -0.098 0.000 0.889 26 D CB 0.063 40.853 40.800 -0.017 0.000 0.912 26 D HN 0.343 nan 8.370 nan 0.000 0.524 27 K N -0.420 119.857 120.400 -0.206 0.000 2.211 27 K HA -0.070 4.240 4.320 -0.017 0.000 0.203 27 K C 0.072 176.458 176.600 -0.357 0.000 1.050 27 K CA 0.647 56.746 56.287 -0.313 0.000 0.945 27 K CB 0.169 32.328 32.500 -0.570 0.000 0.732 27 K HN 0.197 nan 8.250 nan 0.000 0.451 28 Y N 0.973 121.280 120.300 0.012 0.000 2.457 28 Y HA 0.237 4.778 4.550 -0.015 0.000 0.333 28 Y C 0.141 176.001 175.900 -0.068 0.000 1.119 28 Y CA -1.288 56.792 58.100 -0.033 0.000 1.143 28 Y CB 1.314 39.731 38.460 -0.071 0.000 1.230 28 Y HN 0.013 nan 8.280 nan 0.000 0.469 29 E N 0.211 120.453 120.200 0.071 0.000 2.429 29 E HA 0.853 5.193 4.350 -0.017 0.000 0.276 29 E C -0.674 175.739 176.600 -0.313 0.000 0.953 29 E CA -1.214 55.171 56.400 -0.024 0.000 0.787 29 E CB 2.637 32.400 29.700 0.105 0.000 1.307 29 E HN 0.891 nan 8.360 nan 0.000 0.458 30 G N -0.146 108.192 108.800 -0.770 0.000 2.361 30 G HA2 -0.144 3.806 3.960 -0.017 0.000 0.331 30 G HA3 -0.144 3.806 3.960 -0.017 0.000 0.331 30 G C -0.624 173.498 174.900 -1.297 0.000 1.324 30 G CA -0.301 43.917 45.100 -1.470 0.000 0.984 30 G HN 0.638 nan 8.290 nan 0.000 0.586 31 Y N -0.058 119.441 120.300 -1.335 0.000 2.128 31 Y HA -0.097 4.442 4.550 -0.018 0.000 0.284 31 Y C 2.989 178.771 175.900 -0.197 0.000 1.154 31 Y CA 3.111 60.882 58.100 -0.549 0.000 1.149 31 Y CB -0.400 37.983 38.460 -0.130 0.000 0.976 31 Y HN 0.554 nan 8.280 nan 0.000 0.505 32 C N -0.803 118.511 119.300 0.024 0.000 2.448 32 C HA -0.053 4.397 4.460 -0.017 0.000 0.280 32 C C 2.710 177.597 174.990 -0.172 0.000 1.398 32 C CA 0.751 59.732 59.018 -0.061 0.000 1.774 32 C CB -1.173 26.591 27.740 0.040 0.000 1.888 32 C HN 0.513 nan 8.230 nan 0.000 0.519 33 V N 1.036 120.847 119.914 -0.172 0.000 2.323 33 V HA -0.147 3.963 4.120 -0.017 0.000 0.244 33 V C 2.125 178.181 176.094 -0.064 0.000 1.041 33 V CA 2.068 64.313 62.300 -0.092 0.000 1.025 33 V CB -0.646 31.140 31.823 -0.061 0.000 0.656 33 V HN 0.398 nan 8.190 nan 0.000 0.451 34 D N 0.125 120.481 120.400 -0.074 0.000 2.123 34 D HA -0.176 4.454 4.640 -0.017 0.000 0.196 34 D C 1.948 178.159 176.300 -0.147 0.000 0.992 34 D CA 1.245 55.224 54.000 -0.035 0.000 0.833 34 D CB -0.326 40.520 40.800 0.078 0.000 0.954 34 D HN 0.312 nan 8.370 nan 0.000 0.455 35 L N 0.931 121.975 121.223 -0.299 0.000 2.017 35 L HA -0.073 4.257 4.340 -0.017 0.000 0.208 35 L C 2.171 178.875 176.870 -0.277 0.000 1.073 35 L CA 1.859 56.488 54.840 -0.352 0.000 0.745 35 L CB -0.907 40.821 42.059 -0.551 0.000 0.894 35 L HN -0.006 nan 8.230 nan 0.000 0.432 36 A N -1.588 121.059 122.820 -0.288 0.000 1.917 36 A HA -0.287 4.023 4.320 -0.017 0.000 0.219 36 A C 2.546 179.866 177.584 -0.441 0.000 1.182 36 A CA 2.238 54.031 52.037 -0.406 0.000 0.633 36 A CB -1.211 17.533 19.000 -0.427 0.000 0.819 36 A HN 0.553 nan 8.150 nan 0.000 0.448 37 S N -1.054 114.534 115.700 -0.186 0.000 2.355 37 S HA -0.152 4.308 4.470 -0.017 0.000 0.222 37 S C 2.026 176.591 174.600 -0.057 0.000 1.031 37 S CA 1.445 59.632 58.200 -0.021 0.000 0.993 37 S CB -0.359 62.886 63.200 0.075 0.000 0.859 37 S HN 0.562 nan 8.310 nan 0.000 0.453 38 E N 1.079 121.238 120.200 -0.068 0.000 2.038 38 E HA -0.114 4.226 4.350 -0.017 0.000 0.195 38 E C 2.098 178.701 176.600 0.005 0.000 1.000 38 E CA 1.209 57.591 56.400 -0.029 0.000 0.803 38 E CB -0.598 29.104 29.700 0.003 0.000 0.750 38 E HN 0.580 nan 8.360 nan 0.000 0.448 39 I N 1.139 121.678 120.570 -0.051 0.000 2.163 39 I HA -0.294 3.866 4.170 -0.017 0.000 0.243 39 I C 2.479 178.564 176.117 -0.052 0.000 1.085 39 I CA 1.304 62.581 61.300 -0.038 0.000 1.347 39 I CB -0.332 37.598 38.000 -0.117 0.000 1.044 39 I HN 0.018 nan 8.210 nan 0.000 0.408 40 A N 0.406 123.138 122.820 -0.146 0.000 1.972 40 A HA -0.226 4.084 4.320 -0.017 0.000 0.219 40 A C 2.295 179.868 177.584 -0.017 0.000 1.169 40 A CA 1.607 53.589 52.037 -0.091 0.000 0.635 40 A CB -0.432 18.498 19.000 -0.117 0.000 0.810 40 A HN 0.346 nan 8.150 nan 0.000 0.446 41 K N -1.313 119.057 120.400 -0.050 0.000 2.057 41 K HA -0.111 4.199 4.320 -0.017 0.000 0.206 41 K C 2.011 178.527 176.600 -0.140 0.000 1.050 41 K CA 1.315 57.539 56.287 -0.106 0.000 0.935 41 K CB -0.286 32.103 32.500 -0.185 0.000 0.715 41 K HN 0.583 nan 8.250 nan 0.000 0.439 42 H N 0.860 119.921 119.070 -0.014 0.000 2.333 42 H HA -0.040 4.506 4.556 -0.017 0.000 0.302 42 H C 2.119 177.441 175.328 -0.010 0.000 1.075 42 H CA 1.463 57.504 56.048 -0.012 0.000 1.348 42 H CB -0.008 29.744 29.762 -0.017 0.000 1.393 42 H HN 0.288 nan 8.280 nan 0.000 0.509 43 I N -2.222 118.406 120.570 0.096 0.000 3.428 43 I HA 0.237 4.397 4.170 -0.017 0.000 0.286 43 I C 0.991 177.126 176.117 0.031 0.000 1.287 43 I CA 0.745 62.075 61.300 0.050 0.000 1.396 43 I CB 0.043 38.057 38.000 0.024 0.000 1.062 43 I HN 0.179 nan 8.210 nan 0.000 0.471 44 G N 3.446 112.262 108.800 0.026 0.000 2.289 44 G HA2 -0.248 3.702 3.960 -0.017 0.000 0.280 44 G HA3 -0.248 3.702 3.960 -0.017 0.000 0.280 44 G C -0.130 174.788 174.900 0.030 0.000 1.089 44 G CA 0.504 45.617 45.100 0.022 0.000 0.939 44 G HN 0.807 nan 8.290 nan 0.000 0.499 45 I N -3.676 116.920 120.570 0.043 0.000 2.797 45 I HA 0.832 4.992 4.170 -0.017 0.000 0.307 45 I C 0.049 176.241 176.117 0.125 0.000 1.033 45 I CA -1.608 59.731 61.300 0.065 0.000 1.071 45 I CB 1.655 39.686 38.000 0.052 0.000 1.255 45 I HN -0.085 nan 8.210 nan 0.000 0.445 46 K N 3.110 123.577 120.400 0.112 0.000 2.130 46 K HA 0.478 4.788 4.320 -0.017 0.000 0.268 46 K C -1.569 175.141 176.600 0.183 0.000 0.983 46 K CA -0.609 55.751 56.287 0.121 0.000 0.893 46 K CB 1.644 34.166 32.500 0.036 0.000 1.066 46 K HN 0.712 nan 8.250 nan 0.000 0.450 47 Y N -1.195 119.101 120.300 -0.006 0.000 2.534 47 Y HA 0.510 5.051 4.550 -0.015 0.000 0.345 47 Y C -1.293 174.606 175.900 -0.001 0.000 1.031 47 Y CA -1.364 56.730 58.100 -0.010 0.000 1.022 47 Y CB 1.209 39.657 38.460 -0.021 0.000 1.292 47 Y HN 0.279 nan 8.280 nan 0.000 0.459 48 K N 4.022 124.453 120.400 0.051 0.000 2.358 48 K HA 0.524 4.834 4.320 -0.017 0.000 0.260 48 K C -1.137 175.509 176.600 0.076 0.000 0.956 48 K CA -0.560 55.726 56.287 -0.001 0.000 0.834 48 K CB 2.038 34.541 32.500 0.005 0.000 1.102 48 K HN 0.713 nan 8.250 nan 0.000 0.431 49 I N 2.879 123.490 120.570 0.067 0.000 2.452 49 I HA 0.123 4.283 4.170 -0.017 0.000 0.287 49 I C -0.032 176.068 176.117 -0.027 0.000 1.079 49 I CA 0.133 61.445 61.300 0.021 0.000 1.387 49 I CB 0.925 38.904 38.000 -0.036 0.000 1.404 49 I HN 0.629 nan 8.210 nan 0.000 0.522 50 A N 8.058 130.839 122.820 -0.065 0.000 2.343 50 A HA 0.649 4.959 4.320 -0.017 0.000 0.308 50 A C -0.563 176.949 177.584 -0.121 0.000 1.092 50 A CA -0.628 51.374 52.037 -0.058 0.000 0.751 50 A CB 0.860 19.848 19.000 -0.021 0.000 1.203 50 A HN 0.480 nan 8.150 nan 0.000 0.452 51 I N 2.739 123.236 120.570 -0.123 0.000 2.416 51 I HA 0.088 4.248 4.170 -0.017 0.000 0.288 51 I C 0.848 176.907 176.117 -0.095 0.000 1.051 51 I CA -0.170 61.039 61.300 -0.152 0.000 1.375 51 I CB 1.138 39.052 38.000 -0.142 0.000 1.407 51 I HN 0.427 nan 8.210 nan 0.000 0.516 52 V N 10.503 130.347 119.914 -0.117 0.000 2.557 52 V HA 0.014 4.123 4.120 -0.017 0.000 0.301 52 V C -1.162 174.902 176.094 -0.049 0.000 1.026 52 V CA -0.525 61.726 62.300 -0.082 0.000 1.137 52 V CB 0.783 32.539 31.823 -0.112 0.000 0.917 52 V HN 0.648 nan 8.190 nan 0.000 0.484 53 P HA -0.116 nan 4.420 nan 0.000 0.216 53 P C 0.864 178.165 177.300 0.002 0.000 1.150 53 P CA 1.494 64.593 63.100 -0.002 0.000 0.837 53 P CB 0.072 31.777 31.700 0.008 0.000 0.786 54 D N -2.002 118.401 120.400 0.004 0.000 2.339 54 D HA 0.094 4.724 4.640 -0.017 0.000 0.217 54 D C 1.307 177.616 176.300 0.015 0.000 1.050 54 D CA 0.514 54.524 54.000 0.016 0.000 0.856 54 D CB -1.049 39.769 40.800 0.029 0.000 0.922 54 D HN 0.173 nan 8.370 nan 0.000 0.518 55 G N 0.367 109.160 108.800 -0.011 0.000 2.179 55 G HA2 -0.326 3.624 3.960 -0.017 0.000 0.257 55 G HA3 -0.326 3.624 3.960 -0.017 0.000 0.257 55 G C 0.038 174.945 174.900 0.012 0.000 1.010 55 G CA 0.513 45.603 45.100 -0.015 0.000 0.736 55 G HN 0.497 nan 8.290 nan 0.000 0.513 56 K N -1.754 118.651 120.400 0.008 0.000 2.221 56 K HA 0.625 4.935 4.320 -0.017 0.000 0.243 56 K C 0.571 177.187 176.600 0.028 0.000 0.968 56 K CA -1.084 55.258 56.287 0.091 0.000 0.846 56 K CB 1.127 33.692 32.500 0.109 0.000 1.141 56 K HN -0.011 nan 8.250 nan 0.000 0.434 57 Y N 0.229 120.554 120.300 0.043 0.000 2.231 57 Y HA 0.155 4.694 4.550 -0.018 0.000 0.294 57 Y C 1.045 177.000 175.900 0.092 0.000 1.120 57 Y CA 0.779 58.905 58.100 0.044 0.000 1.141 57 Y CB 0.628 39.108 38.460 0.033 0.000 1.022 57 Y HN 0.781 nan 8.280 nan 0.000 0.523 58 G N -0.585 108.392 108.800 0.295 0.000 2.163 58 G HA2 0.492 4.442 3.960 -0.017 0.000 0.191 58 G HA3 0.492 4.442 3.960 -0.017 0.000 0.191 58 G C -1.658 173.482 174.900 0.400 0.000 1.517 58 G CA -0.440 44.858 45.100 0.331 0.000 1.024 58 G HN 0.408 nan 8.290 nan 0.000 0.664 59 A N 2.487 125.484 122.820 0.295 0.000 2.539 59 A HA 0.930 5.240 4.320 -0.017 0.000 0.296 59 A C -0.139 177.228 177.584 -0.362 0.000 1.073 59 A CA -0.843 51.206 52.037 0.021 0.000 0.700 59 A CB 1.739 20.732 19.000 -0.011 0.000 1.296 59 A HN 1.012 nan 8.150 nan 0.000 0.405 60 R N 1.178 121.079 120.500 -0.997 0.000 2.265 60 R HA 0.268 4.598 4.340 -0.017 0.000 0.314 60 R C -0.944 175.069 176.300 -0.480 0.000 1.053 60 R CA -0.432 55.002 56.100 -1.109 0.000 0.931 60 R CB 0.572 29.967 30.300 -1.508 0.000 1.024 60 R HN 0.789 nan 8.270 nan 0.000 0.457 61 D N 3.344 123.562 120.400 -0.303 0.000 2.389 61 D HA 0.055 4.685 4.640 -0.017 0.000 0.247 61 D C 0.782 176.994 176.300 -0.146 0.000 1.128 61 D CA 0.244 54.146 54.000 -0.163 0.000 0.884 61 D CB 1.654 42.398 40.800 -0.092 0.000 1.194 61 D HN 0.623 nan 8.370 nan 0.000 0.441 62 A N 3.916 126.673 122.820 -0.106 0.000 1.908 62 A HA -0.202 4.108 4.320 -0.017 0.000 0.218 62 A C 1.652 179.200 177.584 -0.060 0.000 1.181 62 A CA 1.759 53.748 52.037 -0.081 0.000 0.627 62 A CB -0.186 18.781 19.000 -0.056 0.000 0.818 62 A HN 0.646 nan 8.150 nan 0.000 0.445 63 D N -1.838 118.533 120.400 -0.048 0.000 2.369 63 D HA 0.000 4.630 4.640 -0.017 0.000 0.231 63 D C 2.351 178.633 176.300 -0.030 0.000 0.967 63 D CA 1.744 55.724 54.000 -0.033 0.000 0.905 63 D CB -0.201 40.585 40.800 -0.024 0.000 1.044 63 D HN 0.516 nan 8.370 nan 0.000 0.487 64 T N -1.571 112.963 114.554 -0.034 0.000 2.962 64 T HA -0.081 4.259 4.350 -0.017 0.000 0.270 64 T C 1.246 175.933 174.700 -0.021 0.000 1.088 64 T CA 1.007 63.092 62.100 -0.026 0.000 1.127 64 T CB -0.003 68.849 68.868 -0.026 0.000 0.883 64 T HN 0.089 nan 8.240 nan 0.000 0.493 65 K N -0.263 120.111 120.400 -0.043 0.000 3.512 65 K HA -0.121 4.189 4.320 -0.017 0.000 0.309 65 K C -0.631 175.958 176.600 -0.017 0.000 1.350 65 K CA 0.587 56.848 56.287 -0.042 0.000 0.960 65 K CB -1.641 30.860 32.500 0.003 0.000 1.290 65 K HN 0.577 nan 8.250 nan 0.000 0.454 66 I N 0.971 121.536 120.570 -0.007 0.000 2.359 66 I HA 0.197 4.357 4.170 -0.017 0.000 0.294 66 I C 0.380 176.556 176.117 0.099 0.000 0.987 66 I CA -0.800 60.576 61.300 0.126 0.000 1.225 66 I CB 0.614 38.654 38.000 0.067 0.000 1.366 66 I HN -0.012 nan 8.210 nan 0.000 0.466 67 W N 5.945 127.392 121.300 0.246 0.000 2.253 67 W HA 0.127 4.783 4.660 -0.006 0.000 0.322 67 W C 0.588 177.229 176.519 0.203 0.000 1.342 67 W CA -0.010 57.435 57.345 0.168 0.000 1.218 67 W CB 0.218 29.714 29.460 0.060 0.000 1.205 67 W HN 0.526 nan 8.180 nan 0.000 0.551 68 N N 1.852 120.744 118.700 0.319 0.000 2.604 68 N HA 0.778 5.508 4.740 -0.017 0.000 0.297 68 N C 0.598 176.240 175.510 0.219 0.000 1.266 68 N CA 0.058 53.242 53.050 0.224 0.000 0.961 68 N CB 0.179 38.741 38.487 0.125 0.000 1.166 68 N HN 0.694 nan 8.380 nan 0.000 0.601 69 G N -0.789 108.092 108.800 0.136 0.000 2.601 69 G HA2 -0.310 3.640 3.960 -0.017 0.000 0.252 69 G HA3 -0.310 3.640 3.960 -0.017 0.000 0.252 69 G C 0.614 175.544 174.900 0.049 0.000 1.294 69 G CA 0.453 45.601 45.100 0.081 0.000 0.912 69 G HN 0.665 nan 8.290 nan 0.000 0.574 70 M N -0.639 118.952 119.600 -0.016 0.000 2.117 70 M HA -0.091 4.379 4.480 -0.017 0.000 0.262 70 M C 2.834 179.105 176.300 -0.048 0.000 1.065 70 M CA 2.010 57.277 55.300 -0.056 0.000 1.114 70 M CB -0.556 31.974 32.600 -0.116 0.000 1.361 70 M HN 0.396 nan 8.290 nan 0.000 0.408 71 V N 0.426 120.327 119.914 -0.020 0.000 2.282 71 V HA -0.256 3.854 4.120 -0.017 0.000 0.249 71 V C 2.564 178.579 176.094 -0.132 0.000 1.057 71 V CA 2.301 64.530 62.300 -0.118 0.000 1.032 71 V CB -1.692 30.079 31.823 -0.085 0.000 0.645 71 V HN 0.654 nan 8.190 nan 0.000 0.447 72 G N -0.524 108.312 108.800 0.060 0.000 2.440 72 G HA2 -0.233 3.717 3.960 -0.017 0.000 0.218 72 G HA3 -0.233 3.717 3.960 -0.017 0.000 0.218 72 G C 1.447 176.413 174.900 0.110 0.000 1.154 72 G CA 0.762 45.954 45.100 0.154 0.000 0.767 72 G HN 0.500 nan 8.290 nan 0.000 0.552 73 E N 0.542 120.778 120.200 0.061 0.000 2.085 73 E HA -0.089 4.251 4.350 -0.017 0.000 0.194 73 E C 2.698 179.282 176.600 -0.027 0.000 0.994 73 E CA 0.620 57.043 56.400 0.037 0.000 0.801 73 E CB -0.432 29.266 29.700 -0.003 0.000 0.743 73 E HN 0.468 nan 8.360 nan 0.000 0.453 74 L N 0.281 121.441 121.223 -0.105 0.000 2.027 74 L HA -0.140 4.190 4.340 -0.017 0.000 0.206 74 L C 2.614 179.354 176.870 -0.218 0.000 1.074 74 L CA 0.717 55.462 54.840 -0.159 0.000 0.745 74 L CB -0.588 41.346 42.059 -0.209 0.000 0.898 74 L HN -0.023 nan 8.230 nan 0.000 0.433 75 V N -0.910 118.792 119.914 -0.353 0.000 2.332 75 V HA -0.312 3.798 4.120 -0.017 0.000 0.248 75 V C 1.727 177.519 176.094 -0.502 0.000 1.055 75 V CA 1.874 63.845 62.300 -0.549 0.000 1.038 75 V CB -0.657 30.648 31.823 -0.863 0.000 0.651 75 V HN 0.405 nan 8.190 nan 0.000 0.450 76 Y N -0.102 120.177 120.300 -0.035 0.000 2.493 76 Y HA 0.458 5.001 4.550 -0.011 0.000 0.275 76 Y C 1.757 177.645 175.900 -0.019 0.000 1.183 76 Y CA 0.345 58.438 58.100 -0.012 0.000 1.258 76 Y CB 0.084 38.551 38.460 0.011 0.000 1.108 76 Y HN 0.320 nan 8.280 nan 0.000 0.521 77 G N 0.624 109.448 108.800 0.040 0.000 2.147 77 G HA2 -0.297 3.653 3.960 -0.017 0.000 0.244 77 G HA3 -0.297 3.653 3.960 -0.017 0.000 0.244 77 G C 1.117 176.034 174.900 0.029 0.000 1.005 77 G CA 0.368 45.480 45.100 0.019 0.000 0.713 77 G HN 0.368 nan 8.290 nan 0.000 0.515 78 K N -0.433 119.992 120.400 0.042 0.000 2.365 78 K HA 0.468 4.778 4.320 -0.017 0.000 0.197 78 K C 1.110 177.714 176.600 0.007 0.000 1.042 78 K CA 1.178 57.484 56.287 0.032 0.000 0.987 78 K CB 0.507 33.036 32.500 0.048 0.000 0.779 78 K HN 1.045 nan 8.250 nan 0.000 0.484 79 A N 0.659 123.472 122.820 -0.011 0.000 2.556 79 A HA 0.455 4.765 4.320 -0.017 0.000 0.294 79 A C -0.367 177.192 177.584 -0.042 0.000 1.091 79 A CA -0.571 51.451 52.037 -0.025 0.000 0.704 79 A CB 1.462 20.440 19.000 -0.037 0.000 1.300 79 A HN -0.041 nan 8.150 nan 0.000 0.406 80 E N -0.133 120.043 120.200 -0.039 0.000 2.251 80 E HA 0.319 4.659 4.350 -0.017 0.000 0.194 80 E C -0.302 176.258 176.600 -0.065 0.000 0.964 80 E CA 0.853 57.225 56.400 -0.048 0.000 0.868 80 E CB 0.386 30.068 29.700 -0.029 0.000 0.828 80 E HN 0.631 nan 8.360 nan 0.000 0.481 81 I N -0.096 120.436 120.570 -0.064 0.000 2.722 81 I HA 0.547 4.707 4.170 -0.017 0.000 0.295 81 I C -1.183 174.886 176.117 -0.080 0.000 1.161 81 I CA -1.408 59.846 61.300 -0.077 0.000 1.032 81 I CB 2.287 40.242 38.000 -0.075 0.000 1.244 81 I HN -0.181 nan 8.210 nan 0.000 0.421 82 A N 6.939 129.710 122.820 -0.082 0.000 2.287 82 A HA 0.854 5.164 4.320 -0.017 0.000 0.317 82 A C -0.702 176.862 177.584 -0.032 0.000 1.220 82 A CA -0.385 51.608 52.037 -0.072 0.000 0.835 82 A CB 0.514 19.467 19.000 -0.077 0.000 1.180 82 A HN 0.671 nan 8.150 nan 0.000 0.500 83 I N 2.537 123.071 120.570 -0.060 0.000 2.437 83 I HA 0.616 4.776 4.170 -0.017 0.000 0.279 83 I C 0.197 176.280 176.117 -0.056 0.000 1.028 83 I CA 0.036 61.304 61.300 -0.053 0.000 1.142 83 I CB 1.328 39.241 38.000 -0.144 0.000 1.266 83 I HN 0.788 nan 8.210 nan 0.000 0.461 84 A N 7.399 130.236 122.820 0.028 0.000 2.566 84 A HA 0.713 5.023 4.320 -0.017 0.000 0.290 84 A C -2.805 174.708 177.584 -0.118 0.000 1.071 84 A CA -0.986 51.005 52.037 -0.076 0.000 0.658 84 A CB 1.317 20.215 19.000 -0.171 0.000 1.285 84 A HN 0.353 nan 8.150 nan 0.000 0.427 85 P HA 0.255 nan 4.420 nan 0.000 0.231 85 P C -0.757 176.075 177.300 -0.781 0.000 1.756 85 P CA 0.223 62.507 63.100 -1.358 0.000 0.990 85 P CB -0.460 30.227 31.700 -1.688 0.000 1.973 86 L N 2.106 123.179 121.223 -0.250 0.000 2.255 86 L HA 0.327 4.657 4.340 -0.017 0.000 0.289 86 L C 0.037 176.981 176.870 0.124 0.000 1.046 86 L CA 0.065 54.974 54.840 0.114 0.000 0.816 86 L CB 0.705 42.920 42.059 0.260 0.000 1.197 86 L HN -0.057 nan 8.230 nan 0.000 0.427 87 T N 6.286 120.915 114.554 0.125 0.000 2.870 87 T HA 0.339 4.679 4.350 -0.017 0.000 0.300 87 T C 0.556 175.086 174.700 -0.283 0.000 0.989 87 T CA 0.004 62.115 62.100 0.018 0.000 1.139 87 T CB 0.126 69.000 68.868 0.011 0.000 0.920 87 T HN 0.412 nan 8.240 nan 0.000 0.537 88 I N 4.515 124.738 120.570 -0.578 0.000 2.421 88 I HA 0.189 4.349 4.170 -0.017 0.000 0.291 88 I C 1.152 177.054 176.117 -0.358 0.000 1.089 88 I CA -0.096 60.669 61.300 -0.893 0.000 1.354 88 I CB -0.123 37.386 38.000 -0.818 0.000 1.413 88 I HN 0.707 nan 8.210 nan 0.000 0.513 89 T N 2.468 116.923 114.554 -0.165 0.000 2.916 89 T HA 0.360 4.700 4.350 -0.017 0.000 0.292 89 T C 0.545 175.276 174.700 0.051 0.000 1.064 89 T CA -0.904 61.180 62.100 -0.027 0.000 1.011 89 T CB 1.945 70.833 68.868 0.033 0.000 1.152 89 T HN 0.388 nan 8.240 nan 0.000 0.510 90 L N 2.401 123.649 121.223 0.042 0.000 2.012 90 L HA -0.037 4.293 4.340 -0.017 0.000 0.210 90 L C 2.718 179.648 176.870 0.100 0.000 1.073 90 L CA 2.562 57.437 54.840 0.058 0.000 0.748 90 L CB -0.868 41.211 42.059 0.032 0.000 0.891 90 L HN 0.781 nan 8.230 nan 0.000 0.431 91 V N -2.142 117.851 119.914 0.132 0.000 2.392 91 V HA -0.278 3.832 4.120 -0.017 0.000 0.249 91 V C 2.565 178.809 176.094 0.250 0.000 1.059 91 V CA 2.103 64.534 62.300 0.220 0.000 1.051 91 V CB -1.066 30.915 31.823 0.264 0.000 0.658 91 V HN 0.501 nan 8.190 nan 0.000 0.455 92 R N 0.392 121.017 120.500 0.208 0.000 2.062 92 R HA -0.057 4.273 4.340 -0.017 0.000 0.229 92 R C 2.461 178.762 176.300 0.002 0.000 1.128 92 R CA 1.542 57.685 56.100 0.070 0.000 0.960 92 R CB -0.401 30.058 30.300 0.264 0.000 0.855 92 R HN 0.639 nan 8.270 nan 0.000 0.432 93 E N 1.237 121.539 120.200 0.170 0.000 2.333 93 E HA -0.183 4.157 4.350 -0.017 0.000 0.198 93 E C 1.272 177.871 176.600 -0.002 0.000 1.007 93 E CA 1.046 57.514 56.400 0.113 0.000 0.845 93 E CB 0.135 29.954 29.700 0.199 0.000 0.766 93 E HN 0.317 nan 8.360 nan 0.000 0.507 94 E N -0.776 119.424 120.200 0.002 0.000 2.204 94 E HA -0.138 4.202 4.350 -0.017 0.000 0.194 94 E C 1.745 178.293 176.600 -0.086 0.000 0.989 94 E CA 1.391 57.784 56.400 -0.012 0.000 0.824 94 E CB 0.301 30.032 29.700 0.051 0.000 0.756 94 E HN 0.390 nan 8.360 nan 0.000 0.477 95 V N -1.861 117.927 119.914 -0.209 0.000 3.612 95 V HA 0.281 4.391 4.120 -0.017 0.000 0.268 95 V C 0.659 176.526 176.094 -0.378 0.000 1.365 95 V CA -0.350 61.750 62.300 -0.333 0.000 1.044 95 V CB -0.248 31.220 31.823 -0.592 0.000 0.820 95 V HN 0.119 nan 8.190 nan 0.000 0.444 96 I N -2.843 117.503 120.570 -0.375 0.000 3.264 96 I HA 0.744 4.903 4.170 -0.017 0.000 0.315 96 I C -1.610 174.292 176.117 -0.358 0.000 1.154 96 I CA -0.840 60.221 61.300 -0.398 0.000 0.962 96 I CB 2.241 39.923 38.000 -0.530 0.000 1.265 96 I HN -0.199 nan 8.210 nan 0.000 0.463 97 D N 1.873 122.061 120.400 -0.353 0.000 2.192 97 D HA 0.509 5.139 4.640 -0.017 0.000 0.246 97 D C -1.248 174.838 176.300 -0.357 0.000 1.042 97 D CA 0.167 54.019 54.000 -0.246 0.000 0.847 97 D CB 2.045 42.764 40.800 -0.135 0.000 1.186 97 D HN 0.266 nan 8.370 nan 0.000 0.461 98 F N 0.573 120.501 119.950 -0.037 0.000 2.458 98 F HA 0.225 4.743 4.527 -0.016 0.000 0.330 98 F C 1.348 177.146 175.800 -0.002 0.000 1.082 98 F CA -0.784 57.207 58.000 -0.014 0.000 0.995 98 F CB 1.389 40.379 39.000 -0.017 0.000 1.170 98 F HN 0.141 nan 8.300 nan 0.000 0.478 99 S N 1.984 117.827 115.700 0.238 0.000 2.617 99 S HA 0.295 4.755 4.470 -0.017 0.000 0.259 99 S C -0.002 174.681 174.600 0.137 0.000 1.301 99 S CA -1.038 57.256 58.200 0.157 0.000 0.984 99 S CB 0.438 63.737 63.200 0.165 0.000 0.954 99 S HN 0.376 nan 8.310 nan 0.000 0.572 100 K N 1.449 121.900 120.400 0.085 0.000 2.494 100 K HA 0.201 4.511 4.320 -0.017 0.000 0.273 100 K C -2.502 174.126 176.600 0.046 0.000 0.970 100 K CA -1.547 54.767 56.287 0.046 0.000 0.963 100 K CB -0.812 31.708 32.500 0.033 0.000 0.913 100 K HN 0.476 nan 8.250 nan 0.000 0.502 101 P HA -0.027 nan 4.420 nan 0.000 0.264 101 P C 0.260 177.546 177.300 -0.023 0.000 1.193 101 P CA 0.112 63.136 63.100 -0.127 0.000 0.763 101 P CB 0.043 31.635 31.700 -0.180 0.000 0.810 102 F N 1.567 121.568 119.950 0.085 0.000 2.776 102 F HA 0.453 4.968 4.527 -0.020 0.000 0.300 102 F C 0.487 176.362 175.800 0.124 0.000 1.116 102 F CA -0.119 57.956 58.000 0.125 0.000 1.375 102 F CB 0.008 39.122 39.000 0.189 0.000 1.109 102 F HN 0.124 nan 8.300 nan 0.000 0.585 103 M N 0.310 119.814 119.600 -0.160 0.000 2.365 103 M HA 0.446 4.916 4.480 -0.017 0.000 0.288 103 M C -1.522 174.576 176.300 -0.338 0.000 1.152 103 M CA -0.285 54.926 55.300 -0.149 0.000 0.948 103 M CB 2.054 34.631 32.600 -0.038 0.000 1.729 103 M HN -0.130 nan 8.290 nan 0.000 0.487 104 S N 4.997 120.532 115.700 -0.275 0.000 2.525 104 S HA 0.887 5.347 4.470 -0.017 0.000 0.290 104 S C -0.971 173.422 174.600 -0.345 0.000 1.152 104 S CA -0.775 57.243 58.200 -0.303 0.000 1.072 104 S CB 1.330 64.411 63.200 -0.199 0.000 1.027 104 S HN 0.569 nan 8.310 nan 0.000 0.500 105 L N -0.389 120.609 121.223 -0.376 0.000 2.828 105 L HA 1.044 5.374 4.340 -0.017 0.000 0.264 105 L C -0.447 176.248 176.870 -0.291 0.000 1.106 105 L CA -0.797 53.839 54.840 -0.340 0.000 0.955 105 L CB 0.915 42.703 42.059 -0.452 0.000 1.558 105 L HN 0.782 nan 8.230 nan 0.000 0.386 106 G N -0.146 108.502 108.800 -0.254 0.000 2.673 106 G HA2 0.566 4.515 3.960 -0.017 0.000 0.292 106 G HA3 0.566 4.515 3.960 -0.017 0.000 0.292 106 G C -1.230 173.516 174.900 -0.256 0.000 1.450 106 G CA -0.817 44.125 45.100 -0.263 0.000 0.837 106 G HN 0.664 nan 8.290 nan 0.000 0.505 107 I N 1.593 121.956 120.570 -0.345 0.000 2.710 107 I HA 0.296 4.456 4.170 -0.017 0.000 0.286 107 I C 0.947 176.934 176.117 -0.217 0.000 1.181 107 I CA 0.660 61.766 61.300 -0.322 0.000 1.430 107 I CB 0.870 38.549 38.000 -0.534 0.000 1.367 107 I HN 0.626 nan 8.210 nan 0.000 0.577 108 S N 5.992 121.606 115.700 -0.143 0.000 2.671 108 S HA 0.725 5.185 4.470 -0.017 0.000 0.277 108 S C -0.839 173.723 174.600 -0.064 0.000 1.165 108 S CA -1.005 57.143 58.200 -0.086 0.000 0.822 108 S CB 1.658 64.821 63.200 -0.061 0.000 1.150 108 S HN 0.384 nan 8.310 nan 0.000 0.479 109 I N 1.481 122.031 120.570 -0.032 0.000 2.378 109 I HA 0.427 4.587 4.170 -0.017 0.000 0.291 109 I C -0.278 175.847 176.117 0.013 0.000 0.992 109 I CA -0.482 60.806 61.300 -0.020 0.000 1.154 109 I CB 1.698 39.683 38.000 -0.026 0.000 1.315 109 I HN 0.639 nan 8.210 nan 0.000 0.448 110 M N 8.287 127.917 119.600 0.050 0.000 2.180 110 M HA 0.615 5.085 4.480 -0.017 0.000 0.350 110 M C -0.952 175.414 176.300 0.110 0.000 1.125 110 M CA -0.554 54.812 55.300 0.111 0.000 1.031 110 M CB 1.123 33.849 32.600 0.209 0.000 1.623 110 M HN 0.635 nan 8.290 nan 0.000 0.451 111 I N 0.961 121.582 120.570 0.085 0.000 2.957 111 I HA 0.580 4.740 4.170 -0.017 0.000 0.310 111 I C -0.889 175.279 176.117 0.085 0.000 1.063 111 I CA -1.105 60.239 61.300 0.074 0.000 1.033 111 I CB 1.812 39.835 38.000 0.038 0.000 1.230 111 I HN 0.632 nan 8.210 nan 0.000 0.447 112 K N 2.964 123.415 120.400 0.084 0.000 2.322 112 K HA 0.239 4.548 4.320 -0.017 0.000 0.283 112 K C -0.406 176.225 176.600 0.052 0.000 1.042 112 K CA -0.423 55.907 56.287 0.072 0.000 0.958 112 K CB 0.703 33.247 32.500 0.074 0.000 0.984 112 K HN 0.574 nan 8.250 nan 0.000 0.473 113 K N 1.669 122.096 120.400 0.045 0.000 2.504 113 K HA -0.096 4.214 4.320 -0.017 0.000 0.278 113 K C 0.796 177.414 176.600 0.030 0.000 1.025 113 K CA 1.232 57.540 56.287 0.035 0.000 1.093 113 K CB 0.221 32.740 32.500 0.032 0.000 0.873 113 K HN 0.975 nan 8.250 nan 0.000 0.483 114 G N 2.232 111.047 108.800 0.025 0.000 2.213 114 G HA2 -0.231 3.719 3.960 -0.017 0.000 0.226 114 G HA3 -0.231 3.719 3.960 -0.017 0.000 0.226 114 G C 0.125 175.037 174.900 0.019 0.000 0.992 114 G CA -0.138 44.974 45.100 0.020 0.000 0.632 114 G HN 0.570 nan 8.290 nan 0.000 0.511 115 T N 3.996 118.564 114.554 0.022 0.000 2.799 115 T HA 0.463 4.803 4.350 -0.017 0.000 0.296 115 T C -1.842 172.862 174.700 0.007 0.000 0.947 115 T CA -0.106 62.005 62.100 0.018 0.000 1.141 115 T CB 1.644 70.526 68.868 0.023 0.000 0.891 115 T HN 0.213 nan 8.240 nan 0.000 0.533 116 P HA 0.298 nan 4.420 nan 0.000 0.230 116 P C -0.877 176.415 177.300 -0.013 0.000 1.791 116 P CA -0.165 62.933 63.100 -0.003 0.000 1.020 116 P CB -0.241 31.457 31.700 -0.003 0.000 1.977 117 I N 1.617 122.177 120.570 -0.016 0.000 2.533 117 I HA 0.242 4.402 4.170 -0.017 0.000 0.290 117 I C 0.907 177.010 176.117 -0.024 0.000 1.056 117 I CA -0.624 60.658 61.300 -0.030 0.000 1.057 117 I CB 2.342 40.315 38.000 -0.045 0.000 1.240 117 I HN 0.091 nan 8.210 nan 0.000 0.423 118 E N 2.608 122.792 120.200 -0.027 0.000 2.541 118 E HA 0.124 4.464 4.350 -0.017 0.000 0.219 118 E C -0.004 176.584 176.600 -0.020 0.000 0.922 118 E CA 0.051 56.440 56.400 -0.018 0.000 1.095 118 E CB 1.058 30.750 29.700 -0.014 0.000 1.112 118 E HN 0.706 nan 8.360 nan 0.000 0.516 119 S N -1.306 114.376 115.700 -0.031 0.000 2.625 119 S HA 0.614 5.074 4.470 -0.017 0.000 0.271 119 S C 0.695 175.270 174.600 -0.041 0.000 1.161 119 S CA -0.381 57.805 58.200 -0.024 0.000 0.820 119 S CB 1.260 64.450 63.200 -0.016 0.000 1.137 119 S HN -0.028 nan 8.310 nan 0.000 0.470 120 A N 0.680 123.497 122.820 -0.005 0.000 1.933 120 A HA -0.008 4.302 4.320 -0.017 0.000 0.218 120 A C 1.800 179.351 177.584 -0.054 0.000 1.175 120 A CA 1.976 54.013 52.037 -0.000 0.000 0.628 120 A CB -1.249 17.864 19.000 0.190 0.000 0.814 120 A HN 0.898 nan 8.150 nan 0.000 0.444 121 E N 0.300 120.475 120.200 -0.042 0.000 2.118 121 E HA -0.184 4.156 4.350 -0.017 0.000 0.195 121 E C 1.489 178.044 176.600 -0.075 0.000 0.992 121 E CA 1.471 57.835 56.400 -0.059 0.000 0.804 121 E CB -0.161 29.510 29.700 -0.049 0.000 0.741 121 E HN 0.557 nan 8.360 nan 0.000 0.458 122 D N -0.114 120.238 120.400 -0.079 0.000 2.117 122 D HA -0.128 4.502 4.640 -0.017 0.000 0.197 122 D C 1.935 178.160 176.300 -0.126 0.000 0.987 122 D CA 0.751 54.700 54.000 -0.084 0.000 0.829 122 D CB -0.165 40.593 40.800 -0.070 0.000 0.961 122 D HN 0.171 nan 8.370 nan 0.000 0.460 123 L N 0.506 121.602 121.223 -0.212 0.000 2.046 123 L HA -0.142 4.188 4.340 -0.017 0.000 0.208 123 L C 2.444 179.126 176.870 -0.314 0.000 1.077 123 L CA 1.198 55.812 54.840 -0.376 0.000 0.747 123 L CB -0.343 41.253 42.059 -0.772 0.000 0.896 123 L HN -0.013 nan 8.230 nan 0.000 0.432 124 A N 0.811 123.491 122.820 -0.233 0.000 1.969 124 A HA -0.192 4.118 4.320 -0.017 0.000 0.218 124 A C 2.118 179.680 177.584 -0.036 0.000 1.169 124 A CA 1.598 53.591 52.037 -0.074 0.000 0.635 124 A CB -0.389 18.600 19.000 -0.019 0.000 0.810 124 A HN 0.543 nan 8.150 nan 0.000 0.445 125 K N -0.462 119.905 120.400 -0.054 0.000 2.487 125 K HA 0.059 4.369 4.320 -0.017 0.000 0.192 125 K C 0.164 176.742 176.600 -0.036 0.000 1.027 125 K CA 0.465 56.732 56.287 -0.035 0.000 1.054 125 K CB -0.115 32.365 32.500 -0.033 0.000 0.824 125 K HN 0.618 nan 8.250 nan 0.000 0.510 126 Q N -0.784 118.985 119.800 -0.051 0.000 2.501 126 Q HA 0.316 4.646 4.340 -0.017 0.000 0.288 126 Q C -0.047 175.902 176.000 -0.085 0.000 1.051 126 Q CA -0.815 54.958 55.803 -0.050 0.000 0.788 126 Q CB 1.575 30.288 28.738 -0.041 0.000 1.469 126 Q HN 0.046 nan 8.270 nan 0.000 0.416 127 T N -3.819 110.694 114.554 -0.068 0.000 2.975 127 T HA 0.146 4.486 4.350 -0.017 0.000 0.261 127 T C 1.104 175.787 174.700 -0.029 0.000 0.984 127 T CA 0.398 62.444 62.100 -0.090 0.000 0.911 127 T CB 0.036 68.897 68.868 -0.013 0.000 1.127 127 T HN 0.677 nan 8.240 nan 0.000 0.514 128 E N 1.333 121.528 120.200 -0.009 0.000 2.110 128 E HA -0.007 4.333 4.350 -0.017 0.000 0.193 128 E C -0.031 176.586 176.600 0.028 0.000 0.988 128 E CA 0.747 57.155 56.400 0.014 0.000 0.804 128 E CB -0.142 29.563 29.700 0.010 0.000 0.745 128 E HN 0.580 nan 8.360 nan 0.000 0.458 129 I N 1.653 122.234 120.570 0.019 0.000 2.297 129 I HA 0.224 4.384 4.170 -0.017 0.000 0.291 129 I C -0.019 176.137 176.117 0.065 0.000 1.033 129 I CA -0.681 60.645 61.300 0.044 0.000 1.253 129 I CB 1.393 39.408 38.000 0.025 0.000 1.396 129 I HN 0.080 nan 8.210 nan 0.000 0.476 130 A N 7.096 129.974 122.820 0.096 0.000 2.386 130 A HA 0.557 4.867 4.320 -0.017 0.000 0.248 130 A C -0.866 176.688 177.584 -0.050 0.000 1.082 130 A CA 0.112 52.211 52.037 0.103 0.000 0.789 130 A CB 0.181 19.330 19.000 0.250 0.000 1.025 130 A HN 0.689 nan 8.150 nan 0.000 0.490 131 Y N -1.273 118.949 120.300 -0.129 0.000 2.513 131 Y HA 0.761 5.300 4.550 -0.017 0.000 0.340 131 Y C 0.075 175.864 175.900 -0.185 0.000 1.055 131 Y CA -0.591 57.268 58.100 -0.401 0.000 1.020 131 Y CB 0.876 39.171 38.460 -0.276 0.000 1.301 131 Y HN 0.972 nan 8.280 nan 0.000 0.453 132 G N 0.151 108.905 108.800 -0.077 0.000 2.827 132 G HA2 0.652 4.602 3.960 -0.017 0.000 0.296 132 G HA3 0.652 4.602 3.960 -0.017 0.000 0.296 132 G C -1.628 173.486 174.900 0.356 0.000 1.362 132 G CA -1.005 44.160 45.100 0.109 0.000 0.809 132 G HN 0.751 nan 8.290 nan 0.000 0.522 133 T N -0.491 114.347 114.554 0.473 0.000 2.843 133 T HA 0.482 4.822 4.350 -0.017 0.000 0.302 133 T C -0.869 174.241 174.700 0.684 0.000 1.232 133 T CA -0.517 61.896 62.100 0.522 0.000 1.009 133 T CB 1.337 70.513 68.868 0.513 0.000 1.254 133 T HN 0.313 nan 8.240 nan 0.000 0.504 134 L N 3.179 124.713 121.223 0.519 0.000 2.483 134 L HA 0.208 4.537 4.340 -0.017 0.000 0.275 134 L C 1.565 178.635 176.870 0.333 0.000 1.220 134 L CA 0.507 55.596 54.840 0.415 0.000 0.833 134 L CB 0.362 42.580 42.059 0.265 0.000 1.102 134 L HN 0.833 nan 8.230 nan 0.000 0.490 135 D N -1.031 119.500 120.400 0.218 0.000 2.328 135 D HA -0.014 4.616 4.640 -0.017 0.000 0.226 135 D C 0.129 176.417 176.300 -0.021 0.000 1.066 135 D CA 0.127 54.116 54.000 -0.018 0.000 0.861 135 D CB 0.448 41.221 40.800 -0.045 0.000 0.912 135 D HN 0.225 nan 8.370 nan 0.000 0.521 136 S N -0.985 114.746 115.700 0.051 0.000 2.668 136 S HA 0.659 5.119 4.470 -0.017 0.000 0.277 136 S C -0.419 174.205 174.600 0.040 0.000 1.170 136 S CA -0.080 58.145 58.200 0.042 0.000 0.994 136 S CB 1.411 64.650 63.200 0.066 0.000 1.051 136 S HN 0.651 nan 8.310 nan 0.000 0.484 137 G N 1.524 110.341 108.800 0.028 0.000 2.369 137 G HA2 0.107 4.057 3.960 -0.017 0.000 0.307 137 G HA3 0.107 4.057 3.960 -0.017 0.000 0.307 137 G C 0.512 175.420 174.900 0.013 0.000 1.327 137 G CA 0.069 45.167 45.100 -0.003 0.000 0.963 137 G HN 1.037 nan 8.290 nan 0.000 0.590 138 S N -1.340 114.355 115.700 -0.008 0.000 2.453 138 S HA -0.031 4.429 4.470 -0.017 0.000 0.231 138 S C 2.086 176.695 174.600 0.015 0.000 1.005 138 S CA 2.387 60.588 58.200 0.001 0.000 0.949 138 S CB -0.292 62.894 63.200 -0.022 0.000 0.774 138 S HN 0.846 nan 8.310 nan 0.000 0.510 139 T N 2.293 116.859 114.554 0.020 0.000 2.737 139 T HA -0.007 4.333 4.350 -0.017 0.000 0.265 139 T C 1.742 176.601 174.700 0.265 0.000 1.038 139 T CA 1.534 63.681 62.100 0.079 0.000 1.144 139 T CB -0.277 68.630 68.868 0.065 0.000 0.866 139 T HN 0.555 nan 8.240 nan 0.000 0.434 140 K N 0.850 121.386 120.400 0.226 0.000 2.032 140 K HA -0.146 4.163 4.320 -0.017 0.000 0.209 140 K C 2.258 178.870 176.600 0.021 0.000 1.048 140 K CA 1.242 57.664 56.287 0.226 0.000 0.927 140 K CB 0.030 32.611 32.500 0.135 0.000 0.712 140 K HN 0.103 nan 8.250 nan 0.000 0.441 141 E N 0.112 120.303 120.200 -0.014 0.000 2.110 141 E HA -0.203 4.137 4.350 -0.017 0.000 0.193 141 E C 1.749 178.275 176.600 -0.123 0.000 0.988 141 E CA 0.967 57.309 56.400 -0.098 0.000 0.804 141 E CB -0.320 29.354 29.700 -0.044 0.000 0.745 141 E HN 0.399 nan 8.360 nan 0.000 0.458 142 F N 0.368 120.192 119.950 -0.211 0.000 2.102 142 F HA -0.218 4.299 4.527 -0.018 0.000 0.298 142 F C 1.988 177.554 175.800 -0.390 0.000 1.105 142 F CA 1.319 59.125 58.000 -0.324 0.000 1.239 142 F CB -0.246 38.494 39.000 -0.434 0.000 0.991 142 F HN -0.106 nan 8.300 nan 0.000 0.474 143 F N 0.614 120.525 119.950 -0.065 0.000 2.206 143 F HA -0.021 4.496 4.527 -0.016 0.000 0.298 143 F C 2.670 178.098 175.800 -0.621 0.000 1.090 143 F CA 1.561 59.479 58.000 -0.137 0.000 1.323 143 F CB -0.890 38.251 39.000 0.234 0.000 1.028 143 F HN -0.132 nan 8.300 nan 0.000 0.492 144 R N 0.536 120.470 120.500 -0.943 0.000 2.127 144 R HA -0.131 4.198 4.340 -0.017 0.000 0.238 144 R C 1.576 177.479 176.300 -0.661 0.000 1.134 144 R CA 1.397 56.632 56.100 -1.442 0.000 0.975 144 R CB -0.003 29.691 30.300 -1.010 0.000 0.865 144 R HN 0.126 nan 8.270 nan 0.000 0.447 145 R N -0.236 119.991 120.500 -0.454 0.000 2.397 145 R HA 0.145 4.475 4.340 -0.017 0.000 0.241 145 R C 0.284 176.410 176.300 -0.291 0.000 0.914 145 R CA 0.000 55.919 56.100 -0.301 0.000 1.071 145 R CB 0.772 30.922 30.300 -0.249 0.000 1.116 145 R HN -0.006 nan 8.270 nan 0.000 0.524 146 S N 1.312 116.801 115.700 -0.351 0.000 2.548 146 S HA 0.114 4.574 4.470 -0.017 0.000 0.277 146 S C 1.078 175.618 174.600 -0.101 0.000 1.315 146 S CA -0.233 57.783 58.200 -0.308 0.000 1.050 146 S CB 0.757 63.736 63.200 -0.368 0.000 0.918 146 S HN 0.046 nan 8.310 nan 0.000 0.497 147 K N 3.587 123.940 120.400 -0.078 0.000 2.361 147 K HA 0.210 4.520 4.320 -0.017 0.000 0.194 147 K C 0.241 176.841 176.600 -0.000 0.000 1.032 147 K CA 0.171 56.444 56.287 -0.023 0.000 1.048 147 K CB -0.089 32.394 32.500 -0.029 0.000 0.842 147 K HN 0.630 nan 8.250 nan 0.000 0.526 148 I N 1.856 122.431 120.570 0.008 0.000 2.668 148 I HA -0.101 4.059 4.170 -0.017 0.000 0.285 148 I C 1.734 177.830 176.117 -0.034 0.000 1.168 148 I CA -0.256 61.037 61.300 -0.012 0.000 1.424 148 I CB 0.996 39.001 38.000 0.008 0.000 1.377 148 I HN 0.041 nan 8.210 nan 0.000 0.560 149 A N 6.454 129.242 122.820 -0.054 0.000 1.884 149 A HA -0.162 4.148 4.320 -0.017 0.000 0.219 149 A C 2.216 179.783 177.584 -0.028 0.000 1.197 149 A CA 2.011 54.033 52.037 -0.025 0.000 0.637 149 A CB -0.716 18.265 19.000 -0.032 0.000 0.827 149 A HN 0.634 nan 8.150 nan 0.000 0.450 150 V N -1.243 118.582 119.914 -0.148 0.000 2.295 150 V HA -0.280 3.829 4.120 -0.017 0.000 0.246 150 V C 2.450 178.557 176.094 0.021 0.000 1.049 150 V CA 2.177 64.385 62.300 -0.154 0.000 1.024 150 V CB -0.980 30.648 31.823 -0.326 0.000 0.648 150 V HN 0.697 nan 8.190 nan 0.000 0.447 151 Y N 0.096 120.530 120.300 0.224 0.000 2.373 151 Y HA -0.078 4.462 4.550 -0.016 0.000 0.293 151 Y C 2.438 178.579 175.900 0.402 0.000 1.129 151 Y CA 0.770 59.110 58.100 0.401 0.000 1.226 151 Y CB -0.694 37.928 38.460 0.270 0.000 1.000 151 Y HN 0.330 nan 8.280 nan 0.000 0.549 152 E N 0.365 120.778 120.200 0.354 0.000 2.077 152 E HA -0.176 4.164 4.350 -0.017 0.000 0.193 152 E C 2.014 178.808 176.600 0.323 0.000 0.989 152 E CA 1.022 57.611 56.400 0.316 0.000 0.800 152 E CB 0.126 29.936 29.700 0.183 0.000 0.746 152 E HN 0.199 nan 8.360 nan 0.000 0.452 153 K N -0.099 120.448 120.400 0.245 0.000 2.148 153 K HA -0.096 4.214 4.320 -0.017 0.000 0.204 153 K C 2.034 178.805 176.600 0.285 0.000 1.050 153 K CA 1.007 57.419 56.287 0.209 0.000 0.942 153 K CB -0.142 32.439 32.500 0.135 0.000 0.724 153 K HN 0.287 nan 8.250 nan 0.000 0.446 154 M N -0.855 118.972 119.600 0.378 0.000 2.156 154 M HA -0.130 4.340 4.480 -0.017 0.000 0.264 154 M C 2.111 178.669 176.300 0.430 0.000 1.067 154 M CA 1.305 56.882 55.300 0.462 0.000 1.131 154 M CB -0.282 32.583 32.600 0.441 0.000 1.368 154 M HN 0.308 nan 8.290 nan 0.000 0.416 155 W N 1.215 122.681 121.300 0.276 0.000 2.381 155 W HA -0.169 4.483 4.660 -0.015 0.000 0.301 155 W C 1.605 178.223 176.519 0.164 0.000 1.205 155 W CA 1.712 59.194 57.345 0.229 0.000 1.285 155 W CB -0.220 29.409 29.460 0.281 0.000 1.133 155 W HN 0.170 nan 8.180 nan 0.000 0.521 156 T N 0.401 114.989 114.554 0.058 0.000 2.720 156 T HA -0.323 4.017 4.350 -0.017 0.000 0.268 156 T C 1.333 175.955 174.700 -0.131 0.000 1.037 156 T CA 1.978 64.022 62.100 -0.093 0.000 1.144 156 T CB -1.043 67.855 68.868 0.049 0.000 0.864 156 T HN 0.339 nan 8.240 nan 0.000 0.444 157 Y N 1.756 121.982 120.300 -0.123 0.000 2.114 157 Y HA -0.125 4.414 4.550 -0.017 0.000 0.284 157 Y C 2.364 178.075 175.900 -0.315 0.000 1.143 157 Y CA 1.339 59.326 58.100 -0.188 0.000 1.135 157 Y CB -0.472 37.889 38.460 -0.165 0.000 0.980 157 Y HN 0.086 nan 8.280 nan 0.000 0.499 158 M N 0.517 119.851 119.600 -0.444 0.000 2.108 158 M HA -0.223 4.247 4.480 -0.017 0.000 0.261 158 M C 2.261 178.221 176.300 -0.566 0.000 1.066 158 M CA 2.387 57.324 55.300 -0.605 0.000 1.107 158 M CB -0.423 32.010 32.600 -0.279 0.000 1.356 158 M HN 0.360 nan 8.290 nan 0.000 0.406 159 R N -0.640 119.471 120.500 -0.649 0.000 2.148 159 R HA 0.002 4.332 4.340 -0.017 0.000 0.227 159 R C 1.675 177.774 176.300 -0.334 0.000 1.103 159 R CA 1.686 57.460 56.100 -0.543 0.000 0.983 159 R CB -0.532 29.205 30.300 -0.939 0.000 0.874 159 R HN 0.141 nan 8.270 nan 0.000 0.451 160 S N 0.737 116.206 115.700 -0.385 0.000 2.483 160 S HA 0.267 4.727 4.470 -0.017 0.000 0.221 160 S C 0.867 175.265 174.600 -0.335 0.000 1.030 160 S CA 0.048 58.074 58.200 -0.291 0.000 0.925 160 S CB 0.372 63.429 63.200 -0.238 0.000 0.795 160 S HN 0.534 nan 8.310 nan 0.000 0.511 161 A N 2.360 124.845 122.820 -0.557 0.000 2.603 161 A HA 0.090 4.400 4.320 -0.017 0.000 0.235 161 A C 0.262 177.653 177.584 -0.322 0.000 1.035 161 A CA 0.693 52.361 52.037 -0.615 0.000 0.755 161 A CB 0.085 18.502 19.000 -0.971 0.000 0.954 161 A HN 0.254 nan 8.150 nan 0.000 0.511 162 E N 2.481 122.548 120.200 -0.222 0.000 2.244 162 E HA 0.401 4.741 4.350 -0.017 0.000 0.260 162 E C -2.174 174.374 176.600 -0.087 0.000 0.884 162 E CA -1.216 55.108 56.400 -0.127 0.000 0.777 162 E CB 1.702 31.345 29.700 -0.094 0.000 1.197 162 E HN 0.772 nan 8.360 nan 0.000 0.416 163 P HA 0.152 nan 4.420 nan 0.000 0.277 163 P C -0.040 177.201 177.300 -0.098 0.000 1.271 163 P CA -0.556 62.501 63.100 -0.072 0.000 0.795 163 P CB 0.628 32.296 31.700 -0.053 0.000 1.101 164 S N -0.383 115.275 115.700 -0.069 0.000 2.575 164 S HA 0.012 4.472 4.470 -0.017 0.000 0.295 164 S C 1.151 175.682 174.600 -0.115 0.000 1.267 164 S CA -0.282 57.883 58.200 -0.059 0.000 1.074 164 S CB -0.451 62.782 63.200 0.056 0.000 0.829 164 S HN 0.343 nan 8.310 nan 0.000 0.497 165 V N 3.893 123.635 119.914 -0.287 0.000 3.623 165 V HA 0.411 4.521 4.120 -0.017 0.000 0.271 165 V C 0.010 175.980 176.094 -0.207 0.000 1.248 165 V CA -0.089 62.077 62.300 -0.223 0.000 1.156 165 V CB -1.252 30.385 31.823 -0.310 0.000 0.870 165 V HN 0.619 nan 8.190 nan 0.000 0.453 166 F N 2.136 122.146 119.950 0.100 0.000 2.404 166 F HA 0.684 5.202 4.527 -0.016 0.000 0.339 166 F C 0.876 176.723 175.800 0.078 0.000 1.105 166 F CA -0.402 57.679 58.000 0.136 0.000 1.087 166 F CB 1.547 40.616 39.000 0.116 0.000 1.143 166 F HN 0.096 nan 8.300 nan 0.000 0.491 167 T N -0.768 113.965 114.554 0.299 0.000 2.912 167 T HA 0.483 4.823 4.350 -0.017 0.000 0.288 167 T C 0.812 175.611 174.700 0.165 0.000 1.030 167 T CA -0.963 61.216 62.100 0.132 0.000 1.020 167 T CB 2.078 70.934 68.868 -0.021 0.000 1.056 167 T HN 0.619 nan 8.240 nan 0.000 0.480 168 R N 0.248 120.809 120.500 0.101 0.000 2.119 168 R HA 0.136 4.466 4.340 -0.017 0.000 0.222 168 R C 0.940 177.312 176.300 0.119 0.000 1.088 168 R CA 1.129 57.290 56.100 0.102 0.000 0.984 168 R CB -0.000 30.341 30.300 0.069 0.000 0.884 168 R HN 0.922 nan 8.270 nan 0.000 0.447 169 T N -5.191 109.430 114.554 0.112 0.000 2.865 169 T HA 0.226 4.566 4.350 -0.017 0.000 0.294 169 T C 0.854 175.655 174.700 0.169 0.000 1.119 169 T CA -0.852 61.328 62.100 0.133 0.000 1.007 169 T CB 1.935 70.862 68.868 0.098 0.000 1.225 169 T HN -0.200 nan 8.240 nan 0.000 0.515 170 T N 1.223 115.904 114.554 0.212 0.000 2.708 170 T HA -0.046 4.294 4.350 -0.017 0.000 0.266 170 T C 2.408 177.221 174.700 0.187 0.000 1.037 170 T CA 1.756 64.036 62.100 0.300 0.000 1.146 170 T CB -0.920 68.112 68.868 0.273 0.000 0.865 170 T HN 0.853 nan 8.240 nan 0.000 0.435 171 A N 1.233 124.126 122.820 0.122 0.000 1.940 171 A HA -0.193 4.117 4.320 -0.017 0.000 0.219 171 A C 2.199 179.779 177.584 -0.006 0.000 1.176 171 A CA 2.072 54.151 52.037 0.070 0.000 0.631 171 A CB -0.642 18.398 19.000 0.066 0.000 0.814 171 A HN 0.640 nan 8.150 nan 0.000 0.446 172 E N -0.762 119.417 120.200 -0.035 0.000 2.072 172 E HA -0.085 4.255 4.350 -0.017 0.000 0.191 172 E C 2.067 178.508 176.600 -0.265 0.000 0.985 172 E CA 0.926 57.261 56.400 -0.109 0.000 0.801 172 E CB -0.374 29.284 29.700 -0.070 0.000 0.750 172 E HN 0.525 nan 8.360 nan 0.000 0.452 173 G N 0.312 108.847 108.800 -0.441 0.000 2.402 173 G HA2 -0.200 3.750 3.960 -0.017 0.000 0.216 173 G HA3 -0.200 3.750 3.960 -0.017 0.000 0.216 173 G C 1.636 176.145 174.900 -0.651 0.000 1.162 173 G CA 0.783 45.233 45.100 -1.083 0.000 0.777 173 G HN 0.213 nan 8.290 nan 0.000 0.539 174 V N 1.623 121.385 119.914 -0.255 0.000 2.407 174 V HA -0.129 3.981 4.120 -0.017 0.000 0.248 174 V C 3.321 179.400 176.094 -0.024 0.000 1.055 174 V CA 1.927 64.234 62.300 0.012 0.000 1.049 174 V CB -0.809 31.083 31.823 0.116 0.000 0.662 174 V HN 0.468 nan 8.190 nan 0.000 0.455 175 A N -0.004 122.771 122.820 -0.075 0.000 1.908 175 A HA -0.281 4.029 4.320 -0.017 0.000 0.218 175 A C 2.408 179.931 177.584 -0.101 0.000 1.181 175 A CA 2.204 54.200 52.037 -0.069 0.000 0.627 175 A CB -0.568 18.387 19.000 -0.076 0.000 0.818 175 A HN 0.482 nan 8.150 nan 0.000 0.445 176 R N -0.660 119.717 120.500 -0.205 0.000 2.092 176 R HA -0.058 4.272 4.340 -0.017 0.000 0.231 176 R C 1.916 178.149 176.300 -0.111 0.000 1.119 176 R CA 1.434 57.352 56.100 -0.305 0.000 0.970 176 R CB -0.309 29.560 30.300 -0.718 0.000 0.864 176 R HN 0.321 nan 8.270 nan 0.000 0.440 177 V N 0.793 120.746 119.914 0.065 0.000 2.358 177 V HA -0.219 3.891 4.120 -0.017 0.000 0.246 177 V C 2.317 178.484 176.094 0.121 0.000 1.047 177 V CA 1.833 64.272 62.300 0.233 0.000 1.035 177 V CB -0.420 31.561 31.823 0.265 0.000 0.658 177 V HN 0.366 nan 8.190 nan 0.000 0.452 178 R N -0.019 120.519 120.500 0.063 0.000 2.090 178 R HA -0.053 4.277 4.340 -0.017 0.000 0.228 178 R C 2.175 178.491 176.300 0.028 0.000 1.110 178 R CA 1.014 57.140 56.100 0.044 0.000 0.973 178 R CB -0.189 30.129 30.300 0.029 0.000 0.869 178 R HN 0.456 nan 8.270 nan 0.000 0.440 179 K N -0.193 120.210 120.400 0.005 0.000 2.426 179 K HA 0.117 4.427 4.320 -0.017 0.000 0.193 179 K C 1.412 178.014 176.600 0.004 0.000 1.028 179 K CA 0.355 56.638 56.287 -0.005 0.000 1.047 179 K CB 0.526 33.007 32.500 -0.031 0.000 0.821 179 K HN -0.032 nan 8.250 nan 0.000 0.513 180 S N 0.744 116.461 115.700 0.028 0.000 2.524 180 S HA 0.062 4.522 4.470 -0.017 0.000 0.216 180 S C -0.086 174.551 174.600 0.062 0.000 0.987 180 S CA 0.090 58.321 58.200 0.051 0.000 0.909 180 S CB 0.087 63.353 63.200 0.111 0.000 0.781 180 S HN 0.234 nan 8.310 nan 0.000 0.521 181 K N 0.311 120.744 120.400 0.056 0.000 3.239 181 K HA -0.181 4.129 4.320 -0.017 0.000 0.270 181 K C 0.648 177.281 176.600 0.055 0.000 1.049 181 K CA 0.208 56.524 56.287 0.048 0.000 0.769 181 K CB -2.087 30.434 32.500 0.034 0.000 1.305 181 K HN 0.569 nan 8.250 nan 0.000 0.469 182 G N -0.185 108.658 108.800 0.071 0.000 2.176 182 G HA2 -0.324 3.625 3.960 -0.017 0.000 0.253 182 G HA3 -0.324 3.625 3.960 -0.017 0.000 0.253 182 G C 0.611 175.557 174.900 0.077 0.000 0.979 182 G CA 0.570 45.710 45.100 0.067 0.000 0.641 182 G HN 0.311 nan 8.290 nan 0.000 0.530 183 K N -0.989 119.474 120.400 0.105 0.000 2.353 183 K HA 0.339 4.649 4.320 -0.017 0.000 0.195 183 K C -0.008 176.708 176.600 0.193 0.000 1.031 183 K CA -0.107 56.250 56.287 0.116 0.000 1.079 183 K CB 0.599 33.157 32.500 0.097 0.000 0.857 183 K HN 0.423 nan 8.250 nan 0.000 0.535 184 F N 0.839 120.819 119.950 0.050 0.000 2.540 184 F HA 0.499 5.016 4.527 -0.017 0.000 0.317 184 F C -1.238 174.625 175.800 0.104 0.000 1.104 184 F CA -0.970 57.072 58.000 0.070 0.000 0.913 184 F CB 1.493 40.512 39.000 0.033 0.000 1.170 184 F HN -0.153 nan 8.300 nan 0.000 0.450 185 A N 6.209 128.672 122.820 -0.595 0.000 2.365 185 A HA 0.664 4.973 4.320 -0.017 0.000 0.318 185 A C -2.039 175.282 177.584 -0.439 0.000 1.091 185 A CA -0.566 51.282 52.037 -0.314 0.000 0.763 185 A CB 0.811 19.719 19.000 -0.153 0.000 1.248 185 A HN 0.832 nan 8.150 nan 0.000 0.442 186 F N 2.438 122.270 119.950 -0.197 0.000 2.467 186 F HA 0.601 5.118 4.527 -0.016 0.000 0.336 186 F C -0.973 174.848 175.800 0.036 0.000 1.123 186 F CA -1.011 56.983 58.000 -0.011 0.000 0.964 186 F CB 1.169 40.299 39.000 0.216 0.000 1.136 186 F HN 0.427 nan 8.300 nan 0.000 0.447 187 L N 7.978 129.119 121.223 -0.136 0.000 2.255 187 L HA 0.526 4.856 4.340 -0.017 0.000 0.289 187 L C -0.605 175.983 176.870 -0.470 0.000 1.046 187 L CA -0.418 54.309 54.840 -0.189 0.000 0.816 187 L CB 1.067 43.149 42.059 0.037 0.000 1.197 187 L HN 0.578 nan 8.230 nan 0.000 0.427 188 L N -0.123 120.845 121.223 -0.424 0.000 2.600 188 L HA 0.629 4.959 4.340 -0.017 0.000 0.257 188 L C -0.893 175.861 176.870 -0.193 0.000 1.048 188 L CA -1.088 53.505 54.840 -0.411 0.000 0.869 188 L CB 1.876 43.559 42.059 -0.628 0.000 1.482 188 L HN 0.314 nan 8.230 nan 0.000 0.408 189 E N 0.657 120.786 120.200 -0.118 0.000 2.384 189 E HA 0.084 4.424 4.350 -0.017 0.000 0.266 189 E C 0.815 177.411 176.600 -0.007 0.000 1.012 189 E CA 0.447 56.805 56.400 -0.070 0.000 0.901 189 E CB 1.313 31.006 29.700 -0.012 0.000 0.967 189 E HN 0.749 nan 8.360 nan 0.000 0.435 190 S N 1.503 117.179 115.700 -0.040 0.000 2.419 190 S HA -0.217 4.243 4.470 -0.017 0.000 0.233 190 S C 1.890 176.547 174.600 0.096 0.000 1.016 190 S CA 1.576 59.778 58.200 0.003 0.000 0.974 190 S CB -0.623 62.548 63.200 -0.049 0.000 0.786 190 S HN 0.699 nan 8.310 nan 0.000 0.492 191 T N 0.281 114.911 114.554 0.126 0.000 2.746 191 T HA -0.017 4.323 4.350 -0.017 0.000 0.267 191 T C 1.707 176.724 174.700 0.527 0.000 1.039 191 T CA 1.461 63.744 62.100 0.305 0.000 1.142 191 T CB -0.552 68.548 68.868 0.387 0.000 0.866 191 T HN 0.304 nan 8.240 nan 0.000 0.444 192 M N 1.667 121.500 119.600 0.387 0.000 2.200 192 M HA 0.164 4.633 4.480 -0.017 0.000 0.265 192 M C 2.288 178.777 176.300 0.315 0.000 1.066 192 M CA 0.794 56.303 55.300 0.349 0.000 1.127 192 M CB -0.784 31.977 32.600 0.269 0.000 1.379 192 M HN 0.175 nan 8.290 nan 0.000 0.420 193 N N 0.599 119.437 118.700 0.230 0.000 2.043 193 N HA -0.175 4.555 4.740 -0.017 0.000 0.193 193 N C 1.530 177.165 175.510 0.207 0.000 1.037 193 N CA 1.625 54.785 53.050 0.182 0.000 0.851 193 N CB -0.053 38.497 38.487 0.105 0.000 1.027 193 N HN 0.444 nan 8.380 nan 0.000 0.422 194 E N -1.233 119.120 120.200 0.256 0.000 2.110 194 E HA -0.210 4.130 4.350 -0.017 0.000 0.193 194 E C 1.691 178.483 176.600 0.320 0.000 0.988 194 E CA 0.947 57.519 56.400 0.288 0.000 0.804 194 E CB -0.226 29.662 29.700 0.315 0.000 0.745 194 E HN 0.473 nan 8.360 nan 0.000 0.458 195 Y N 1.389 121.826 120.300 0.229 0.000 2.200 195 Y HA -0.201 4.339 4.550 -0.016 0.000 0.290 195 Y C 2.304 178.188 175.900 -0.026 0.000 1.137 195 Y CA 1.831 59.901 58.100 -0.049 0.000 1.163 195 Y CB -0.389 37.874 38.460 -0.329 0.000 0.988 195 Y HN -0.089 nan 8.280 nan 0.000 0.518 196 T N 0.032 114.594 114.554 0.014 0.000 2.821 196 T HA -0.199 4.141 4.350 -0.017 0.000 0.267 196 T C 1.663 176.331 174.700 -0.053 0.000 1.046 196 T CA 1.501 63.568 62.100 -0.055 0.000 1.139 196 T CB -0.291 68.642 68.868 0.110 0.000 0.871 196 T HN 0.450 nan 8.240 nan 0.000 0.454 197 E N 0.613 120.826 120.200 0.021 0.000 2.209 197 E HA -0.157 4.183 4.350 -0.017 0.000 0.196 197 E C 1.845 178.448 176.600 0.006 0.000 0.993 197 E CA 0.780 57.203 56.400 0.039 0.000 0.819 197 E CB 0.109 29.864 29.700 0.091 0.000 0.745 197 E HN 0.364 nan 8.360 nan 0.000 0.477 198 Q N -0.067 119.700 119.800 -0.054 0.000 2.360 198 Q HA 0.098 4.428 4.340 -0.017 0.000 0.202 198 Q C -0.070 175.845 176.000 -0.142 0.000 0.915 198 Q CA 0.298 56.061 55.803 -0.068 0.000 0.943 198 Q CB 0.607 29.299 28.738 -0.077 0.000 1.064 198 Q HN -0.047 nan 8.270 nan 0.000 0.511 199 R N 0.687 121.079 120.500 -0.180 0.000 2.514 199 R HA 0.292 4.622 4.340 -0.017 0.000 0.301 199 R C -0.311 175.942 176.300 -0.078 0.000 0.962 199 R CA -0.369 55.627 56.100 -0.173 0.000 0.882 199 R CB 1.171 31.309 30.300 -0.269 0.000 1.143 199 R HN -0.113 nan 8.270 nan 0.000 0.452 200 K N 3.299 123.668 120.400 -0.051 0.000 2.414 200 K HA 0.057 4.367 4.320 -0.017 0.000 0.272 200 K C -1.477 175.115 176.600 -0.013 0.000 0.993 200 K CA -0.976 55.299 56.287 -0.021 0.000 0.964 200 K CB 0.405 32.898 32.500 -0.011 0.000 0.925 200 K HN 0.428 nan 8.250 nan 0.000 0.487 201 P HA 0.103 nan 4.420 nan 0.000 0.255 201 P C -0.730 176.575 177.300 0.008 0.000 1.427 201 P CA -0.076 63.027 63.100 0.005 0.000 0.863 201 P CB -0.429 31.277 31.700 0.010 0.000 1.444 202 c N 0.987 119.590 118.600 0.004 0.000 4.235 202 c HA -0.116 4.444 4.570 -0.017 0.000 0.301 202 c C 1.222 175.324 174.090 0.021 0.000 1.409 202 c CA 0.897 57.233 56.329 0.011 0.000 2.024 202 c CB -3.062 39.455 42.510 0.012 0.000 1.286 202 c HN 0.521 nan 8.230 nan 0.000 0.746 203 D N -0.269 120.147 120.400 0.026 0.000 2.398 203 D HA 0.120 4.750 4.640 -0.017 0.000 0.210 203 D C 0.604 176.932 176.300 0.046 0.000 1.094 203 D CA 0.844 54.864 54.000 0.033 0.000 0.839 203 D CB 0.038 40.857 40.800 0.032 0.000 0.963 203 D HN 0.706 nan 8.370 nan 0.000 0.506 204 T N -1.257 113.327 114.554 0.051 0.000 2.918 204 T HA 0.688 5.028 4.350 -0.017 0.000 0.286 204 T C 0.114 174.852 174.700 0.064 0.000 1.026 204 T CA -0.971 61.170 62.100 0.068 0.000 1.031 204 T CB 2.116 71.038 68.868 0.089 0.000 1.046 204 T HN 0.244 nan 8.240 nan 0.000 0.479 205 M N 0.185 119.826 119.600 0.068 0.000 2.520 205 M HA 0.604 5.074 4.480 -0.017 0.000 0.283 205 M C -1.100 175.238 176.300 0.062 0.000 1.237 205 M CA -1.101 54.236 55.300 0.062 0.000 0.885 205 M CB 2.369 34.998 32.600 0.048 0.000 1.727 205 M HN 0.659 nan 8.290 nan 0.000 0.468 206 K N 2.400 122.837 120.400 0.060 0.000 2.276 206 K HA 0.584 4.894 4.320 -0.017 0.000 0.283 206 K C -1.134 175.485 176.600 0.031 0.000 1.044 206 K CA -0.588 55.728 56.287 0.048 0.000 0.944 206 K CB 0.889 33.422 32.500 0.054 0.000 1.012 206 K HN 0.682 nan 8.250 nan 0.000 0.472 207 V N 1.061 120.986 119.914 0.018 0.000 2.735 207 V HA 0.860 4.970 4.120 -0.017 0.000 0.310 207 V C 0.274 176.368 176.094 -0.000 0.000 1.061 207 V CA -0.072 62.233 62.300 0.008 0.000 0.913 207 V CB 0.664 32.489 31.823 0.004 0.000 1.005 207 V HN 1.109 nan 8.190 nan 0.000 0.428 208 G N 2.412 111.211 108.800 -0.001 0.000 2.750 208 G HA2 0.306 4.255 3.960 -0.017 0.000 0.228 208 G HA3 0.306 4.255 3.960 -0.017 0.000 0.228 208 G C 0.240 175.137 174.900 -0.006 0.000 1.367 208 G CA 0.046 45.144 45.100 -0.003 0.000 0.871 208 G HN 2.047 nan 8.290 nan 0.000 0.560 209 G N -0.724 108.071 108.800 -0.007 0.000 2.535 209 G HA2 0.542 4.492 3.960 -0.017 0.000 0.303 209 G HA3 0.542 4.492 3.960 -0.017 0.000 0.303 209 G C 0.066 174.947 174.900 -0.031 0.000 1.237 209 G CA -0.143 44.946 45.100 -0.017 0.000 0.986 209 G HN 0.842 nan 8.290 nan 0.000 0.494 210 N N -0.354 118.313 118.700 -0.055 0.000 2.508 210 N HA 0.091 4.821 4.740 -0.017 0.000 0.264 210 N C 1.451 176.900 175.510 -0.102 0.000 1.216 210 N CA -0.307 52.685 53.050 -0.097 0.000 0.943 210 N CB 1.555 39.968 38.487 -0.123 0.000 1.113 210 N HN 0.308 nan 8.380 nan 0.000 0.447 211 L N -0.250 120.866 121.223 -0.178 0.000 2.341 211 L HA 0.028 4.358 4.340 -0.017 0.000 0.214 211 L C 0.402 177.123 176.870 -0.248 0.000 1.115 211 L CA 0.658 55.385 54.840 -0.188 0.000 0.820 211 L CB -0.376 41.455 42.059 -0.380 0.000 0.944 211 L HN 0.605 nan 8.230 nan 0.000 0.452 212 D N -2.301 117.907 120.400 -0.320 0.000 2.759 212 D HA 0.262 4.892 4.640 -0.017 0.000 0.321 212 D C -0.927 175.243 176.300 -0.216 0.000 1.267 212 D CA -0.579 53.263 54.000 -0.263 0.000 0.933 212 D CB 1.797 42.361 40.800 -0.394 0.000 1.431 212 D HN -0.258 nan 8.370 nan 0.000 0.504 213 S N -1.023 114.570 115.700 -0.178 0.000 2.733 213 S HA 0.648 5.108 4.470 -0.017 0.000 0.294 213 S C -1.066 173.424 174.600 -0.182 0.000 1.149 213 S CA -0.688 57.412 58.200 -0.167 0.000 1.034 213 S CB 0.135 63.264 63.200 -0.119 0.000 1.015 213 S HN 0.654 nan 8.310 nan 0.000 0.486 214 K N 2.229 122.491 120.400 -0.229 0.000 2.454 214 K HA 0.813 5.123 4.320 -0.017 0.000 0.279 214 K C -0.432 175.969 176.600 -0.332 0.000 1.020 214 K CA -1.257 54.877 56.287 -0.255 0.000 0.850 214 K CB 0.677 33.023 32.500 -0.256 0.000 1.529 214 K HN 0.618 nan 8.250 nan 0.000 0.390 215 G N -0.273 108.300 108.800 -0.379 0.000 2.690 215 G HA2 0.569 4.519 3.960 -0.017 0.000 0.291 215 G HA3 0.569 4.519 3.960 -0.017 0.000 0.291 215 G C -1.977 172.623 174.900 -0.500 0.000 1.403 215 G CA -0.619 44.199 45.100 -0.469 0.000 0.864 215 G HN 0.287 nan 8.290 nan 0.000 0.480 216 Y N -0.341 119.642 120.300 -0.528 0.000 2.352 216 Y HA 0.704 5.242 4.550 -0.019 0.000 0.326 216 Y C 0.915 176.351 175.900 -0.774 0.000 1.166 216 Y CA -0.816 56.895 58.100 -0.649 0.000 1.182 216 Y CB 2.059 40.039 38.460 -0.800 0.000 1.216 216 Y HN 0.726 nan 8.280 nan 0.000 0.474 217 G N 0.575 109.249 108.800 -0.211 0.000 2.619 217 G HA2 0.535 4.485 3.960 -0.017 0.000 0.296 217 G HA3 0.535 4.485 3.960 -0.017 0.000 0.296 217 G C -1.739 173.490 174.900 0.548 0.000 1.334 217 G CA -0.879 44.298 45.100 0.128 0.000 0.934 217 G HN 0.429 nan 8.290 nan 0.000 0.476 218 V N 0.769 121.002 119.914 0.533 0.000 2.508 218 V HA 0.514 4.624 4.120 -0.017 0.000 0.281 218 V C 0.844 177.051 176.094 0.187 0.000 1.041 218 V CA -0.090 62.415 62.300 0.342 0.000 1.016 218 V CB 0.806 32.748 31.823 0.199 0.000 0.984 218 V HN 1.017 nan 8.190 nan 0.000 0.478 219 A N 4.417 127.252 122.820 0.025 0.000 2.324 219 A HA 0.890 5.200 4.320 -0.017 0.000 0.330 219 A C 0.189 177.655 177.584 -0.197 0.000 1.165 219 A CA -0.345 51.537 52.037 -0.258 0.000 0.813 219 A CB 1.232 19.959 19.000 -0.455 0.000 1.197 219 A HN 0.940 nan 8.150 nan 0.000 0.484 220 T N 0.098 114.512 114.554 -0.234 0.000 2.903 220 T HA 0.793 5.133 4.350 -0.017 0.000 0.299 220 T C -3.180 171.394 174.700 -0.210 0.000 1.093 220 T CA -1.977 60.019 62.100 -0.173 0.000 1.002 220 T CB 1.874 70.674 68.868 -0.114 0.000 1.127 220 T HN 0.420 nan 8.240 nan 0.000 0.488 221 P HA 0.227 nan 4.420 nan 0.000 0.274 221 P C -0.548 176.658 177.300 -0.157 0.000 1.231 221 P CA -0.608 62.378 63.100 -0.190 0.000 0.790 221 P CB 0.507 32.112 31.700 -0.158 0.000 0.951 222 K N 1.182 121.485 120.400 -0.163 0.000 2.511 222 K HA 0.130 4.439 4.320 -0.017 0.000 0.280 222 K C 1.485 178.032 176.600 -0.090 0.000 1.008 222 K CA 1.260 57.474 56.287 -0.122 0.000 1.050 222 K CB -1.024 31.405 32.500 -0.118 0.000 0.889 222 K HN 0.923 nan 8.250 nan 0.000 0.484 223 G N 1.604 110.362 108.800 -0.070 0.000 2.176 223 G HA2 -0.288 3.662 3.960 -0.017 0.000 0.253 223 G HA3 -0.288 3.662 3.960 -0.017 0.000 0.253 223 G C 0.288 175.160 174.900 -0.048 0.000 0.979 223 G CA 0.417 45.486 45.100 -0.052 0.000 0.641 223 G HN 0.617 nan 8.290 nan 0.000 0.530 224 S N 0.691 116.356 115.700 -0.058 0.000 2.537 224 S HA 0.443 4.903 4.470 -0.017 0.000 0.286 224 S C 1.810 176.387 174.600 -0.038 0.000 1.299 224 S CA 0.869 59.039 58.200 -0.050 0.000 1.067 224 S CB 0.667 63.830 63.200 -0.062 0.000 0.864 224 S HN 1.397 nan 8.310 nan 0.000 0.494 225 S N 4.915 120.598 115.700 -0.028 0.000 2.607 225 S HA 0.090 4.550 4.470 -0.017 0.000 0.224 225 S C 1.205 175.793 174.600 -0.019 0.000 0.969 225 S CA 0.149 58.336 58.200 -0.021 0.000 0.927 225 S CB -0.349 62.842 63.200 -0.015 0.000 0.772 225 S HN 0.751 nan 8.310 nan 0.000 0.533 226 L N 0.585 121.793 121.223 -0.024 0.000 2.592 226 L HA 0.280 4.610 4.340 -0.017 0.000 0.227 226 L C 2.686 179.542 176.870 -0.024 0.000 1.127 226 L CA -0.068 54.759 54.840 -0.023 0.000 0.884 226 L CB -0.280 41.762 42.059 -0.027 0.000 1.065 226 L HN 0.324 nan 8.230 nan 0.000 0.457 227 R N 0.439 120.922 120.500 -0.029 0.000 2.082 227 R HA -0.162 4.168 4.340 -0.017 0.000 0.234 227 R C 1.983 178.276 176.300 -0.013 0.000 1.136 227 R CA 2.277 58.360 56.100 -0.027 0.000 0.935 227 R CB -0.254 30.026 30.300 -0.034 0.000 0.842 227 R HN 0.193 nan 8.270 nan 0.000 0.430 228 T N 1.080 115.627 114.554 -0.011 0.000 2.737 228 T HA -0.022 4.318 4.350 -0.017 0.000 0.265 228 T C -1.179 173.519 174.700 -0.003 0.000 1.038 228 T CA 1.290 63.387 62.100 -0.005 0.000 1.144 228 T CB -0.903 67.961 68.868 -0.006 0.000 0.866 228 T HN 0.328 nan 8.240 nan 0.000 0.434 229 P HA -0.035 nan 4.420 nan 0.000 0.215 229 P C 1.677 178.977 177.300 -0.000 0.000 1.153 229 P CA 0.584 63.684 63.100 -0.000 0.000 0.853 229 P CB -0.237 31.464 31.700 0.002 0.000 0.788 230 V N 0.207 120.119 119.914 -0.003 0.000 2.295 230 V HA -0.277 3.833 4.120 -0.017 0.000 0.246 230 V C 2.395 178.498 176.094 0.016 0.000 1.049 230 V CA 2.388 64.689 62.300 0.001 0.000 1.024 230 V CB -1.433 30.387 31.823 -0.004 0.000 0.648 230 V HN 0.171 nan 8.190 nan 0.000 0.447 231 N N 0.192 118.904 118.700 0.019 0.000 2.120 231 N HA -0.144 4.586 4.740 -0.017 0.000 0.188 231 N C 1.645 177.165 175.510 0.017 0.000 1.024 231 N CA 1.684 54.752 53.050 0.030 0.000 0.852 231 N CB -0.286 38.216 38.487 0.025 0.000 1.003 231 N HN 0.463 nan 8.380 nan 0.000 0.424 232 L N -0.487 120.736 121.223 0.000 0.000 2.109 232 L HA 0.030 4.360 4.340 -0.017 0.000 0.207 232 L C 2.428 179.273 176.870 -0.042 0.000 1.086 232 L CA 0.935 55.765 54.840 -0.017 0.000 0.760 232 L CB -0.656 41.393 42.059 -0.018 0.000 0.910 232 L HN 0.214 nan 8.230 nan 0.000 0.437 233 A N 0.078 122.875 122.820 -0.038 0.000 1.883 233 A HA -0.163 4.147 4.320 -0.017 0.000 0.217 233 A C 2.354 179.901 177.584 -0.062 0.000 1.186 233 A CA 1.817 53.810 52.037 -0.073 0.000 0.624 233 A CB -0.851 18.142 19.000 -0.012 0.000 0.822 233 A HN 0.177 nan 8.150 nan 0.000 0.444 234 V N 0.142 120.055 119.914 -0.002 0.000 2.332 234 V HA -0.278 3.832 4.120 -0.017 0.000 0.248 234 V C 2.573 178.683 176.094 0.027 0.000 1.055 234 V CA 2.054 64.380 62.300 0.042 0.000 1.038 234 V CB -0.743 31.146 31.823 0.110 0.000 0.651 234 V HN 0.574 nan 8.190 nan 0.000 0.450 235 L N -0.562 120.665 121.223 0.006 0.000 2.093 235 L HA -0.199 4.131 4.340 -0.017 0.000 0.208 235 L C 2.557 179.408 176.870 -0.031 0.000 1.085 235 L CA 1.749 56.587 54.840 -0.003 0.000 0.755 235 L CB -0.584 41.471 42.059 -0.007 0.000 0.904 235 L HN 0.290 nan 8.230 nan 0.000 0.435 236 K N 0.614 120.968 120.400 -0.077 0.000 2.009 236 K HA -0.186 4.124 4.320 -0.017 0.000 0.210 236 K C 2.123 178.657 176.600 -0.111 0.000 1.049 236 K CA 1.442 57.649 56.287 -0.133 0.000 0.929 236 K CB -0.124 32.212 32.500 -0.274 0.000 0.714 236 K HN 0.167 nan 8.250 nan 0.000 0.440 237 L N 0.143 121.308 121.223 -0.097 0.000 2.083 237 L HA -0.180 4.150 4.340 -0.017 0.000 0.209 237 L C 2.643 179.524 176.870 0.019 0.000 1.083 237 L CA 1.315 56.140 54.840 -0.025 0.000 0.752 237 L CB -0.518 41.543 42.059 0.004 0.000 0.899 237 L HN 0.296 nan 8.230 nan 0.000 0.433 238 S N -0.082 115.634 115.700 0.028 0.000 2.356 238 S HA -0.207 4.253 4.470 -0.017 0.000 0.223 238 S C 1.831 176.448 174.600 0.027 0.000 1.032 238 S CA 1.477 59.705 58.200 0.046 0.000 1.005 238 S CB -0.111 63.120 63.200 0.050 0.000 0.867 238 S HN 0.455 nan 8.310 nan 0.000 0.449 239 E N 0.357 120.562 120.200 0.008 0.000 2.274 239 E HA 0.068 4.408 4.350 -0.017 0.000 0.194 239 E C 1.998 178.601 176.600 0.006 0.000 0.996 239 E CA 0.723 57.125 56.400 0.003 0.000 0.840 239 E CB -0.157 29.539 29.700 -0.008 0.000 0.772 239 E HN 0.640 nan 8.360 nan 0.000 0.491 240 A N 0.104 122.928 122.820 0.007 0.000 2.169 240 A HA 0.242 4.552 4.320 -0.017 0.000 0.212 240 A C 1.785 179.386 177.584 0.029 0.000 1.153 240 A CA 0.875 52.922 52.037 0.017 0.000 0.756 240 A CB -0.091 18.921 19.000 0.019 0.000 0.813 240 A HN 0.327 nan 8.150 nan 0.000 0.471 241 G N -1.944 106.876 108.800 0.034 0.000 2.175 241 G HA2 -0.279 3.671 3.960 -0.017 0.000 0.244 241 G HA3 -0.279 3.671 3.960 -0.017 0.000 0.244 241 G C 0.967 175.903 174.900 0.060 0.000 0.982 241 G CA 0.506 45.633 45.100 0.044 0.000 0.641 241 G HN 0.611 nan 8.290 nan 0.000 0.527 242 V N 1.123 121.074 119.914 0.061 0.000 2.427 242 V HA -0.064 4.046 4.120 -0.017 0.000 0.248 242 V C 2.892 179.042 176.094 0.093 0.000 1.051 242 V CA 2.171 64.512 62.300 0.069 0.000 1.048 242 V CB -0.462 31.398 31.823 0.062 0.000 0.666 242 V HN 0.490 nan 8.190 nan 0.000 0.456 243 L N -0.266 121.024 121.223 0.112 0.000 2.046 243 L HA -0.162 4.168 4.340 -0.017 0.000 0.208 243 L C 2.402 179.404 176.870 0.220 0.000 1.077 243 L CA 1.519 56.473 54.840 0.190 0.000 0.747 243 L CB -0.804 41.383 42.059 0.214 0.000 0.896 243 L HN 0.329 nan 8.230 nan 0.000 0.432 244 D N 0.305 120.792 120.400 0.145 0.000 2.097 244 D HA -0.211 4.419 4.640 -0.017 0.000 0.195 244 D C 2.076 178.468 176.300 0.152 0.000 0.989 244 D CA 1.231 55.306 54.000 0.126 0.000 0.827 244 D CB -0.133 40.714 40.800 0.078 0.000 0.966 244 D HN 0.249 nan 8.370 nan 0.000 0.456 245 K N 0.385 120.863 120.400 0.130 0.000 2.063 245 K HA -0.173 4.137 4.320 -0.017 0.000 0.208 245 K C 2.002 178.706 176.600 0.173 0.000 1.048 245 K CA 0.836 57.196 56.287 0.122 0.000 0.928 245 K CB -0.119 32.431 32.500 0.084 0.000 0.713 245 K HN -0.029 nan 8.250 nan 0.000 0.442 246 L N 1.729 123.086 121.223 0.224 0.000 2.083 246 L HA -0.122 4.208 4.340 -0.017 0.000 0.209 246 L C 2.438 179.682 176.870 0.624 0.000 1.083 246 L CA 1.735 56.785 54.840 0.350 0.000 0.752 246 L CB -0.853 41.311 42.059 0.175 0.000 0.899 246 L HN 0.206 nan 8.230 nan 0.000 0.433 247 K N -0.223 120.496 120.400 0.532 0.000 2.026 247 K HA -0.164 4.146 4.320 -0.017 0.000 0.208 247 K C 1.893 178.739 176.600 0.410 0.000 1.048 247 K CA 1.515 58.017 56.287 0.357 0.000 0.929 247 K CB -0.122 32.396 32.500 0.030 0.000 0.713 247 K HN 0.206 nan 8.250 nan 0.000 0.439 248 N N 0.816 119.724 118.700 0.346 0.000 2.149 248 N HA -0.176 4.554 4.740 -0.017 0.000 0.188 248 N C 1.420 177.097 175.510 0.278 0.000 1.019 248 N CA 1.249 54.528 53.050 0.381 0.000 0.857 248 N CB -0.173 38.463 38.487 0.249 0.000 0.997 248 N HN 0.301 nan 8.380 nan 0.000 0.426 249 K N -0.404 120.100 120.400 0.172 0.000 2.002 249 K HA -0.125 4.185 4.320 -0.017 0.000 0.209 249 K C 1.189 177.698 176.600 -0.152 0.000 1.048 249 K CA 1.303 57.540 56.287 -0.083 0.000 0.930 249 K CB -0.183 32.168 32.500 -0.249 0.000 0.714 249 K HN 0.238 nan 8.250 nan 0.000 0.438 250 W N -1.214 120.251 121.300 0.275 0.000 3.197 250 W HA 0.090 4.741 4.660 -0.016 0.000 0.274 250 W C 1.668 178.217 176.519 0.050 0.000 1.297 250 W CA -0.819 56.618 57.345 0.153 0.000 1.662 250 W CB 0.241 29.779 29.460 0.130 0.000 1.106 250 W HN 0.230 nan 8.180 nan 0.000 0.663 251 W N -2.677 118.660 121.300 0.063 0.000 3.298 251 W HA 0.027 4.676 4.660 -0.017 0.000 0.239 251 W C 1.242 177.553 176.519 -0.347 0.000 1.082 251 W CA 0.524 57.742 57.345 -0.211 0.000 1.711 251 W CB -0.482 28.597 29.460 -0.635 0.000 0.944 251 W HN -0.151 nan 8.180 nan 0.000 0.712 252 Y N 0.090 120.587 120.300 0.329 0.000 2.559 252 Y HA 0.058 4.598 4.550 -0.017 0.000 0.279 252 Y C 2.046 178.005 175.900 0.099 0.000 1.117 252 Y CA 0.305 58.514 58.100 0.182 0.000 1.263 252 Y CB -0.884 37.668 38.460 0.153 0.000 1.230 252 Y HN -0.231 nan 8.280 nan 0.000 0.528 253 D N 0.739 121.261 120.400 0.203 0.000 2.218 253 D HA -0.130 4.500 4.640 -0.017 0.000 0.204 253 D C 1.307 177.636 176.300 0.048 0.000 0.976 253 D CA 1.250 55.303 54.000 0.088 0.000 0.853 253 D CB 0.061 40.870 40.800 0.016 0.000 0.939 253 D HN 0.427 nan 8.370 nan 0.000 0.481 254 K N 0.445 120.874 120.400 0.047 0.000 2.361 254 K HA 0.129 4.439 4.320 -0.017 0.000 0.194 254 K C 1.209 177.823 176.600 0.023 0.000 1.032 254 K CA -0.174 56.127 56.287 0.025 0.000 1.048 254 K CB 0.575 33.094 32.500 0.032 0.000 0.842 254 K HN -0.065 nan 8.250 nan 0.000 0.526 255 G N 2.206 111.036 108.800 0.049 0.000 2.287 255 G HA2 -0.154 3.796 3.960 -0.017 0.000 0.235 255 G HA3 -0.154 3.796 3.960 -0.017 0.000 0.235 255 G C 0.182 175.098 174.900 0.026 0.000 1.258 255 G CA 0.000 45.124 45.100 0.040 0.000 0.884 255 G HN 0.300 nan 8.290 nan 0.000 0.518 256 E N 0.604 120.805 120.200 0.001 0.000 2.434 256 E HA 0.061 4.401 4.350 -0.017 0.000 0.207 256 E C 0.824 177.430 176.600 0.011 0.000 0.929 256 E CA -0.160 56.241 56.400 0.002 0.000 1.001 256 E CB 0.437 30.127 29.700 -0.016 0.000 1.016 256 E HN 0.473 nan 8.360 nan 0.000 0.502 257 c N 0.000 118.609 118.600 0.016 0.000 2.653 257 c HA 0.000 4.560 4.570 -0.017 0.000 0.325 257 c CA 0.000 56.343 56.329 0.023 0.000 1.963 257 c CB 0.000 42.523 42.510 0.023 0.000 2.134 257 c HN 0.000 nan 8.230 nan 0.000 0.568