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 1khr_1_C DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIREVI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 G N 3.248 112.109 108.800 0.102 0.000 2.498 2 G HA2 0.069 4.029 3.960 -0.000 0.000 0.651 2 G HA3 0.069 4.029 3.960 -0.000 0.000 0.651 2 G C -3.260 171.762 174.900 0.203 0.000 1.284 2 G CA -0.565 44.619 45.100 0.139 0.000 0.950 2 G HN 0.643 nan 8.290 nan 0.000 0.511 3 P HA 0.368 nan 4.420 nan 0.000 0.275 3 P C -0.640 176.868 177.300 0.348 0.000 1.266 3 P CA -0.662 62.632 63.100 0.324 0.000 0.793 3 P CB 0.584 32.539 31.700 0.425 0.000 1.074 4 N N 1.427 120.293 118.700 0.276 0.000 2.437 4 N HA 0.113 4.853 4.740 -0.000 0.000 0.243 4 N C -1.674 173.934 175.510 0.163 0.000 1.041 4 N CA -2.282 50.870 53.050 0.171 0.000 0.940 4 N CB 0.467 39.027 38.487 0.122 0.000 1.133 4 N HN 0.144 nan 8.380 nan 0.000 0.506 5 P HA -0.080 nan 4.420 nan 0.000 0.236 5 P C 0.844 177.973 177.300 -0.284 0.000 1.172 5 P CA 0.770 63.489 63.100 -0.634 0.000 0.759 5 P CB 0.294 31.265 31.700 -1.215 0.000 0.843 6 M N -1.370 118.192 119.600 -0.063 0.000 2.414 6 M HA 0.128 4.608 4.480 -0.000 0.000 0.251 6 M C 0.799 177.132 176.300 0.055 0.000 1.116 6 M CA 0.068 55.354 55.300 -0.023 0.000 1.056 6 M CB -0.200 32.386 32.600 -0.023 0.000 1.388 6 M HN -0.095 nan 8.290 nan 0.000 0.487 7 K N 0.638 121.119 120.400 0.135 0.000 2.298 7 K HA 0.183 4.503 4.320 -0.000 0.000 0.280 7 K C 1.146 177.792 176.600 0.076 0.000 1.032 7 K CA -0.154 56.199 56.287 0.110 0.000 0.958 7 K CB 1.471 34.039 32.500 0.114 0.000 0.978 7 K HN 0.111 nan 8.250 nan 0.000 0.472 8 M N 1.743 121.322 119.600 -0.035 0.000 2.086 8 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 8 M C -0.100 175.902 176.300 -0.497 0.000 1.067 8 M CA 1.764 56.904 55.300 -0.266 0.000 1.116 8 M CB 0.131 32.509 32.600 -0.369 0.000 1.348 8 M HN 0.495 nan 8.290 nan 0.000 0.407 9 Y N -0.846 119.435 120.300 -0.032 0.000 2.575 9 Y HA 0.238 4.787 4.550 -0.000 0.000 0.326 9 Y C -1.850 173.954 175.900 -0.160 0.000 0.979 9 Y CA -2.254 55.784 58.100 -0.104 0.000 1.286 9 Y CB 0.151 38.578 38.460 -0.055 0.000 1.093 9 Y HN 0.091 nan 8.280 nan 0.000 0.501 10 P HA -0.137 nan 4.420 nan 0.000 0.213 10 P C 0.134 177.365 177.300 -0.114 0.000 1.170 10 P CA 1.142 64.081 63.100 -0.269 0.000 0.893 10 P CB 0.495 31.745 31.700 -0.749 0.000 0.784 11 I N 0.733 121.227 120.570 -0.127 0.000 2.683 11 I HA -0.039 4.131 4.170 -0.000 0.000 0.286 11 I C 1.185 177.287 176.117 -0.026 0.000 1.175 11 I CA 0.242 61.502 61.300 -0.066 0.000 1.429 11 I CB -0.044 37.913 38.000 -0.071 0.000 1.371 11 I HN 0.017 nan 8.210 nan 0.000 0.569 12 E N 4.237 124.425 120.200 -0.020 0.000 2.373 12 E HA 0.150 4.500 4.350 -0.000 0.000 0.263 12 E C 0.820 177.401 176.600 -0.031 0.000 1.073 12 E CA 0.340 56.731 56.400 -0.015 0.000 0.894 12 E CB 0.889 30.584 29.700 -0.008 0.000 1.008 12 E HN 0.893 nan 8.360 nan 0.000 0.420 13 G N 3.098 111.873 108.800 -0.042 0.000 2.395 13 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.300 13 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.300 13 G C -0.030 174.831 174.900 -0.064 0.000 0.998 13 G CA 0.903 45.969 45.100 -0.055 0.000 1.046 13 G HN 0.442 nan 8.290 nan 0.000 0.513 14 N N -0.512 118.139 118.700 -0.083 0.000 2.827 14 N HA 0.100 4.840 4.740 -0.000 0.000 0.240 14 N C 0.546 175.990 175.510 -0.109 0.000 1.352 14 N CA -0.627 52.379 53.050 -0.074 0.000 0.760 14 N CB 0.393 38.857 38.487 -0.039 0.000 1.426 14 N HN 0.233 nan 8.380 nan 0.000 0.561 15 K N 0.618 120.880 120.400 -0.231 0.000 2.665 15 K HA 0.067 4.387 4.320 -0.000 0.000 0.214 15 K C 0.933 177.496 176.600 -0.062 0.000 1.032 15 K CA 0.012 56.002 56.287 -0.495 0.000 1.198 15 K CB 0.371 32.511 32.500 -0.601 0.000 0.941 15 K HN 0.356 nan 8.250 nan 0.000 0.491 16 S N -0.262 115.469 115.700 0.050 0.000 2.510 16 S HA 0.065 4.535 4.470 -0.000 0.000 0.230 16 S C 0.636 175.301 174.600 0.109 0.000 1.066 16 S CA -0.156 58.090 58.200 0.076 0.000 0.941 16 S CB 0.496 63.702 63.200 0.010 0.000 0.829 16 S HN -0.008 nan 8.310 nan 0.000 0.530 17 V N 4.546 124.525 119.914 0.108 0.000 2.432 17 V HA 0.411 4.531 4.120 -0.000 0.000 0.271 17 V C -0.268 175.870 176.094 0.075 0.000 1.046 17 V CA -0.310 62.043 62.300 0.088 0.000 0.945 17 V CB 0.950 32.782 31.823 0.014 0.000 0.992 17 V HN 0.624 nan 8.190 nan 0.000 0.471 18 Q N 4.830 124.657 119.800 0.046 0.000 2.413 18 Q HA 0.546 4.886 4.340 -0.000 0.000 0.276 18 Q C -1.404 174.612 176.000 0.028 0.000 1.099 18 Q CA -0.814 54.921 55.803 -0.112 0.000 0.814 18 Q CB 2.381 31.006 28.738 -0.187 0.000 1.379 18 Q HN 0.523 nan 8.270 nan 0.000 0.436 19 F N 1.797 121.704 119.950 -0.072 0.000 2.404 19 F HA 0.268 4.795 4.527 -0.000 0.000 0.358 19 F C 1.427 177.176 175.800 -0.086 0.000 1.120 19 F CA -0.836 57.132 58.000 -0.054 0.000 1.144 19 F CB 0.946 39.890 39.000 -0.094 0.000 1.133 19 F HN 0.558 nan 8.300 nan 0.000 0.495 20 I N 2.978 123.622 120.570 0.125 0.000 2.163 20 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 20 I C 2.524 178.643 176.117 0.003 0.000 1.085 20 I CA 1.332 62.641 61.300 0.015 0.000 1.347 20 I CB -0.338 37.599 38.000 -0.106 0.000 1.044 20 I HN 0.633 nan 8.210 nan 0.000 0.408 21 K N 1.003 121.371 120.400 -0.054 0.000 2.015 21 K HA -0.221 4.099 4.320 -0.000 0.000 0.216 21 K C -0.432 176.142 176.600 -0.044 0.000 1.052 21 K CA 2.299 58.539 56.287 -0.078 0.000 0.937 21 K CB -1.018 31.384 32.500 -0.163 0.000 0.719 21 K HN 0.162 nan 8.250 nan 0.000 0.446 22 P HA -0.182 nan 4.420 nan 0.000 0.215 22 P C 1.279 178.573 177.300 -0.010 0.000 1.157 22 P CA 1.500 64.588 63.100 -0.020 0.000 0.874 22 P CB -0.027 31.670 31.700 -0.006 0.000 0.790 23 I N -1.529 119.040 120.570 -0.002 0.000 2.226 23 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 23 I C 1.947 178.075 176.117 0.019 0.000 1.100 23 I CA 1.419 62.725 61.300 0.011 0.000 1.374 23 I CB -0.491 37.528 38.000 0.031 0.000 1.057 23 I HN -0.099 nan 8.210 nan 0.000 0.413 24 L N -0.165 121.074 121.223 0.027 0.000 2.592 24 L HA 0.044 4.384 4.340 -0.000 0.000 0.227 24 L C 2.099 178.972 176.870 0.005 0.000 1.127 24 L CA 0.186 55.039 54.840 0.023 0.000 0.884 24 L CB -0.336 41.753 42.059 0.050 0.000 1.065 24 L HN 0.228 nan 8.230 nan 0.000 0.457 25 E N 1.623 121.820 120.200 -0.005 0.000 2.204 25 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 25 E C 2.404 178.998 176.600 -0.010 0.000 0.989 25 E CA 1.462 57.855 56.400 -0.012 0.000 0.824 25 E CB 0.225 29.913 29.700 -0.021 0.000 0.756 25 E HN 0.459 nan 8.360 nan 0.000 0.477 26 K N 0.617 121.013 120.400 -0.008 0.000 2.211 26 K HA -0.004 4.315 4.320 -0.000 0.000 0.203 26 K C 1.054 177.647 176.600 -0.012 0.000 1.050 26 K CA 0.887 57.169 56.287 -0.009 0.000 0.945 26 K CB -0.862 31.634 32.500 -0.007 0.000 0.732 26 K HN 0.108 nan 8.250 nan 0.000 0.451 27 L N 1.175 122.391 121.223 -0.011 0.000 2.461 27 L HA 0.183 4.523 4.340 -0.000 0.000 0.272 27 L C 0.653 177.512 176.870 -0.019 0.000 1.197 27 L CA -0.355 54.476 54.840 -0.016 0.000 0.836 27 L CB 1.000 43.055 42.059 -0.006 0.000 1.105 27 L HN 0.507 nan 8.230 nan 0.000 0.477 28 E N 2.286 122.461 120.200 -0.041 0.000 2.277 28 E HA 0.080 4.430 4.350 -0.000 0.000 0.274 28 E C -0.190 176.374 176.600 -0.059 0.000 1.022 28 E CA -0.544 55.826 56.400 -0.050 0.000 0.853 28 E CB 0.674 30.334 29.700 -0.067 0.000 1.086 28 E HN 0.586 nan 8.360 nan 0.000 0.397 29 N N 1.270 119.956 118.700 -0.025 0.000 2.747 29 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 29 N C -1.738 173.836 175.510 0.106 0.000 1.107 29 N CA 0.925 53.986 53.050 0.017 0.000 0.707 29 N CB -0.954 37.506 38.487 -0.045 0.000 1.054 29 N HN 0.212 nan 8.380 nan 0.000 0.555 30 V N 0.180 120.131 119.914 0.062 0.000 2.612 30 V HA 0.360 4.480 4.120 -0.000 0.000 0.301 30 V C -0.301 175.805 176.094 0.020 0.000 1.059 30 V CA -0.743 61.594 62.300 0.061 0.000 0.886 30 V CB 2.274 34.140 31.823 0.070 0.000 1.007 30 V HN 0.101 nan 8.190 nan 0.000 0.426 31 E N 3.569 123.773 120.200 0.007 0.000 2.210 31 E HA 0.781 5.131 4.350 -0.000 0.000 0.266 31 E C -1.305 175.280 176.600 -0.025 0.000 0.883 31 E CA -0.746 55.647 56.400 -0.012 0.000 0.761 31 E CB 2.944 32.635 29.700 -0.015 0.000 1.156 31 E HN 0.403 nan 8.360 nan 0.000 0.412 32 V N 1.502 121.393 119.914 -0.040 0.000 2.769 32 V HA 0.650 4.769 4.120 -0.000 0.000 0.312 32 V C 0.604 176.639 176.094 -0.099 0.000 1.061 32 V CA -0.941 61.321 62.300 -0.063 0.000 0.931 32 V CB 2.038 33.829 31.823 -0.053 0.000 1.010 32 V HN 0.810 nan 8.190 nan 0.000 0.433 33 G N 0.928 109.651 108.800 -0.129 0.000 2.537 33 G HA2 0.398 4.358 3.960 -0.000 0.000 0.273 33 G HA3 0.398 4.358 3.960 -0.000 0.000 0.273 33 G C 0.528 175.279 174.900 -0.249 0.000 1.189 33 G CA -0.160 44.842 45.100 -0.164 0.000 0.881 33 G HN 0.688 nan 8.290 nan 0.000 0.535 34 E N 0.256 120.284 120.200 -0.287 0.000 2.012 34 E HA -0.185 4.165 4.350 -0.000 0.000 0.211 34 E C 1.560 177.697 176.600 -0.772 0.000 1.029 34 E CA 1.649 57.767 56.400 -0.469 0.000 0.867 34 E CB -0.553 28.951 29.700 -0.327 0.000 0.790 34 E HN 0.600 nan 8.360 nan 0.000 0.482 35 Y N 0.899 120.716 120.300 -0.807 0.000 2.537 35 Y HA 0.183 4.732 4.550 -0.000 0.000 0.303 35 Y C 0.340 175.998 175.900 -0.402 0.000 1.176 35 Y CA -0.139 57.463 58.100 -0.829 0.000 1.273 35 Y CB 0.120 38.058 38.460 -0.870 0.000 1.110 35 Y HN -0.206 nan 8.280 nan 0.000 0.518 36 S N 1.164 116.749 115.700 -0.191 0.000 2.528 36 S HA 0.284 4.754 4.470 -0.000 0.000 0.277 36 S C -0.515 174.206 174.600 0.203 0.000 1.297 36 S CA -0.563 57.656 58.200 0.032 0.000 1.052 36 S CB -0.074 63.072 63.200 -0.090 0.000 0.917 36 S HN 0.459 nan 8.310 nan 0.000 0.492 37 Y N 0.821 121.185 120.300 0.106 0.000 2.630 37 Y HA 0.786 5.336 4.550 -0.000 0.000 0.337 37 Y C -1.237 174.687 175.900 0.040 0.000 1.051 37 Y CA -1.694 56.491 58.100 0.141 0.000 1.121 37 Y CB 0.959 39.538 38.460 0.199 0.000 1.299 37 Y HN 0.528 nan 8.280 nan 0.000 0.498 38 Y N 1.662 121.796 120.300 -0.277 0.000 2.391 38 Y HA 0.379 4.929 4.550 0.000 0.000 0.341 38 Y C -1.513 174.341 175.900 -0.078 0.000 0.965 38 Y CA -1.881 55.994 58.100 -0.375 0.000 1.067 38 Y CB 1.734 39.955 38.460 -0.400 0.000 1.199 38 Y HN 0.819 nan 8.280 nan 0.000 0.450 39 D N 4.049 124.120 120.400 -0.549 0.000 2.456 39 D HA 0.158 4.798 4.640 -0.000 0.000 0.219 39 D C -0.321 175.529 176.300 -0.750 0.000 1.126 39 D CA 0.298 54.076 54.000 -0.370 0.000 0.890 39 D CB 0.730 41.461 40.800 -0.116 0.000 1.025 39 D HN 0.497 nan 8.370 nan 0.000 0.511 40 S N 3.163 118.494 115.700 -0.616 0.000 2.558 40 S HA -0.062 4.408 4.470 -0.000 0.000 0.291 40 S C 1.274 175.750 174.600 -0.208 0.000 1.306 40 S CA 0.005 57.945 58.200 -0.432 0.000 1.056 40 S CB 0.797 63.966 63.200 -0.051 0.000 0.836 40 S HN 0.555 nan 8.310 nan 0.000 0.504 41 K N 3.027 123.377 120.400 -0.084 0.000 2.020 41 K HA 0.182 4.502 4.320 -0.000 0.000 0.206 41 K C 0.738 177.345 176.600 0.012 0.000 1.038 41 K CA 1.075 57.356 56.287 -0.010 0.000 0.947 41 K CB 0.029 32.560 32.500 0.052 0.000 0.744 41 K HN 0.572 nan 8.250 nan 0.000 0.442 42 N N -0.792 117.932 118.700 0.040 0.000 2.282 42 N HA 0.180 4.920 4.740 -0.000 0.000 0.240 42 N C -0.428 175.109 175.510 0.045 0.000 1.182 42 N CA 0.703 53.774 53.050 0.035 0.000 0.874 42 N CB 1.541 40.050 38.487 0.037 0.000 1.126 42 N HN 0.474 nan 8.380 nan 0.000 0.516 43 G N 1.268 110.101 108.800 0.056 0.000 2.141 43 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 43 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 43 G C -0.050 174.924 174.900 0.123 0.000 0.982 43 G CA 0.088 45.235 45.100 0.078 0.000 0.662 43 G HN 0.445 nan 8.290 nan 0.000 0.527 44 E N 1.446 121.733 120.200 0.146 0.000 2.343 44 E HA 0.489 4.839 4.350 -0.000 0.000 0.269 44 E C 0.466 177.217 176.600 0.253 0.000 1.047 44 E CA 0.233 56.733 56.400 0.166 0.000 0.874 44 E CB 0.681 30.468 29.700 0.144 0.000 1.033 44 E HN 0.591 nan 8.360 nan 0.000 0.409 45 T N 0.496 115.167 114.554 0.194 0.000 2.910 45 T HA 0.148 4.498 4.350 -0.000 0.000 0.293 45 T C 0.768 175.580 174.700 0.187 0.000 1.015 45 T CA -0.743 61.485 62.100 0.213 0.000 1.094 45 T CB 0.353 69.298 68.868 0.127 0.000 0.968 45 T HN 0.427 nan 8.240 nan 0.000 0.521 46 F N 2.234 122.177 119.950 -0.012 0.000 2.287 46 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 46 F C 2.096 177.762 175.800 -0.224 0.000 1.069 46 F CA 1.785 59.594 58.000 -0.319 0.000 1.372 46 F CB -0.450 38.320 39.000 -0.384 0.000 1.056 46 F HN 0.820 nan 8.300 nan 0.000 0.523 47 D N -0.496 119.834 120.400 -0.117 0.000 2.263 47 D HA -0.192 4.448 4.640 -0.000 0.000 0.208 47 D C 1.288 177.438 176.300 -0.249 0.000 0.971 47 D CA 0.858 54.741 54.000 -0.195 0.000 0.867 47 D CB -0.472 40.283 40.800 -0.075 0.000 0.929 47 D HN 0.313 nan 8.370 nan 0.000 0.492 48 K N 0.045 120.327 120.400 -0.196 0.000 2.487 48 K HA 0.037 4.356 4.320 -0.000 0.000 0.192 48 K C 1.473 177.923 176.600 -0.250 0.000 1.027 48 K CA 0.216 56.399 56.287 -0.174 0.000 1.054 48 K CB 0.284 32.736 32.500 -0.079 0.000 0.824 48 K HN 0.205 nan 8.250 nan 0.000 0.510 49 Q N 0.214 119.760 119.800 -0.423 0.000 2.319 49 Q HA 0.216 4.555 4.340 -0.000 0.000 0.202 49 Q C 0.329 176.003 176.000 -0.544 0.000 0.896 49 Q CA 0.162 55.668 55.803 -0.495 0.000 0.942 49 Q CB 0.387 28.685 28.738 -0.733 0.000 1.083 49 Q HN 0.272 nan 8.270 nan 0.000 0.510 50 I N 1.916 122.173 120.570 -0.522 0.000 2.328 50 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 50 I C -0.502 175.411 176.117 -0.341 0.000 1.012 50 I CA -0.241 60.801 61.300 -0.431 0.000 1.195 50 I CB 0.821 38.575 38.000 -0.409 0.000 1.350 50 I HN -0.163 nan 8.210 nan 0.000 0.464 51 L N 6.585 127.614 121.223 -0.323 0.000 2.334 51 L HA 0.456 4.796 4.340 -0.000 0.000 0.275 51 L C -0.501 176.170 176.870 -0.332 0.000 1.036 51 L CA -0.996 53.574 54.840 -0.450 0.000 0.807 51 L CB 0.556 42.269 42.059 -0.576 0.000 1.231 51 L HN 0.539 nan 8.230 nan 0.000 0.438 52 Y N 0.309 120.458 120.300 -0.253 0.000 3.234 52 Y HA -0.282 4.268 4.550 -0.000 0.000 0.207 52 Y C 0.318 175.854 175.900 -0.606 0.000 1.316 52 Y CA 0.304 58.144 58.100 -0.433 0.000 1.309 52 Y CB -2.174 36.208 38.460 -0.129 0.000 1.408 52 Y HN 0.585 nan 8.280 nan 0.000 0.544 53 H N 0.691 119.357 119.070 -0.673 0.000 2.690 53 H HA 0.382 4.938 4.556 -0.000 0.000 0.280 53 H C -0.766 174.252 175.328 -0.515 0.000 1.138 53 H CA -0.789 54.981 56.048 -0.464 0.000 1.241 53 H CB 0.278 29.880 29.762 -0.266 0.000 1.394 53 H HN 0.291 nan 8.280 nan 0.000 0.489 54 Y N 5.309 125.629 120.300 0.033 0.000 2.331 54 Y HA 0.198 4.748 4.550 -0.000 0.000 0.338 54 Y C -1.634 174.192 175.900 -0.123 0.000 0.976 54 Y CA -2.542 55.526 58.100 -0.053 0.000 1.137 54 Y CB 1.151 39.611 38.460 0.001 0.000 1.172 54 Y HN 0.613 nan 8.280 nan 0.000 0.478 55 P HA -0.258 nan 4.420 nan 0.000 0.216 55 P C 1.771 179.067 177.300 -0.006 0.000 1.150 55 P CA 1.396 64.446 63.100 -0.084 0.000 0.843 55 P CB 0.255 31.913 31.700 -0.071 0.000 0.787 56 I N -1.118 119.475 120.570 0.039 0.000 2.236 56 I HA -0.265 3.905 4.170 -0.000 0.000 0.249 56 I C 1.833 177.974 176.117 0.041 0.000 1.102 56 I CA 1.674 62.993 61.300 0.032 0.000 1.365 56 I CB -0.338 37.676 38.000 0.023 0.000 1.051 56 I HN -0.146 nan 8.210 nan 0.000 0.420 57 L N 0.226 121.496 121.223 0.078 0.000 2.291 57 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 57 L C 1.187 178.091 176.870 0.057 0.000 1.120 57 L CA 0.854 55.741 54.840 0.078 0.000 0.799 57 L CB -0.634 41.502 42.059 0.129 0.000 0.925 57 L HN 0.456 nan 8.230 nan 0.000 0.446 58 N N 0.315 119.039 118.700 0.040 0.000 2.741 58 N HA -0.158 4.582 4.740 -0.000 0.000 0.251 58 N C -0.496 175.047 175.510 0.056 0.000 1.112 58 N CA 0.994 54.061 53.050 0.028 0.000 0.750 58 N CB -0.998 37.502 38.487 0.021 0.000 1.119 58 N HN 0.550 nan 8.380 nan 0.000 0.561 59 D N -0.265 120.196 120.400 0.100 0.000 2.255 59 D HA 0.366 5.006 4.640 -0.000 0.000 0.249 59 D C 0.189 176.612 176.300 0.205 0.000 1.078 59 D CA 0.151 54.221 54.000 0.117 0.000 0.896 59 D CB 1.017 41.878 40.800 0.102 0.000 1.194 59 D HN 0.219 nan 8.370 nan 0.000 0.429 60 K N 0.268 120.738 120.400 0.115 0.000 2.221 60 K HA 0.580 4.900 4.320 -0.000 0.000 0.243 60 K C -0.870 175.741 176.600 0.019 0.000 0.968 60 K CA -1.169 55.185 56.287 0.113 0.000 0.846 60 K CB 1.943 34.478 32.500 0.059 0.000 1.141 60 K HN 0.334 nan 8.250 nan 0.000 0.434 61 L N 1.333 122.556 121.223 -0.000 0.000 2.356 61 L HA 0.478 4.818 4.340 -0.000 0.000 0.277 61 L C -1.605 175.248 176.870 -0.028 0.000 0.996 61 L CA -0.155 54.644 54.840 -0.069 0.000 0.822 61 L CB 1.340 43.304 42.059 -0.159 0.000 1.256 61 L HN 0.445 nan 8.230 nan 0.000 0.413 62 K N 6.015 126.392 120.400 -0.038 0.000 2.426 62 K HA 0.686 5.006 4.320 -0.000 0.000 0.254 62 K C -1.404 175.165 176.600 -0.052 0.000 0.936 62 K CA -0.261 56.004 56.287 -0.037 0.000 0.801 62 K CB 2.042 34.521 32.500 -0.035 0.000 1.139 62 K HN 0.570 nan 8.250 nan 0.000 0.424 63 I N 2.068 122.604 120.570 -0.055 0.000 2.465 63 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 63 I C 0.805 176.857 176.117 -0.108 0.000 1.014 63 I CA -0.853 60.400 61.300 -0.078 0.000 1.093 63 I CB 2.034 39.997 38.000 -0.061 0.000 1.267 63 I HN 0.735 nan 8.210 nan 0.000 0.431 64 G N 5.347 114.058 108.800 -0.149 0.000 2.481 64 G HA2 0.285 4.245 3.960 -0.000 0.000 0.251 64 G HA3 0.285 4.245 3.960 -0.000 0.000 0.251 64 G C -0.257 174.531 174.900 -0.187 0.000 1.492 64 G CA -0.470 44.516 45.100 -0.191 0.000 1.060 64 G HN 0.532 nan 8.290 nan 0.000 0.553 65 K N -0.959 119.314 120.400 -0.211 0.000 2.138 65 K HA 0.424 4.744 4.320 -0.000 0.000 0.263 65 K C -0.960 175.619 176.600 -0.035 0.000 0.965 65 K CA -0.585 55.595 56.287 -0.177 0.000 0.868 65 K CB 1.332 33.816 32.500 -0.026 0.000 1.083 65 K HN 0.325 nan 8.250 nan 0.000 0.443 66 F N -0.406 119.574 119.950 0.051 0.000 2.985 66 F HA -0.262 4.265 4.527 -0.000 0.000 0.303 66 F C -0.180 175.673 175.800 0.089 0.000 0.976 66 F CA -0.216 57.867 58.000 0.138 0.000 1.013 66 F CB -1.725 37.403 39.000 0.215 0.000 1.060 66 F HN 0.411 nan 8.300 nan 0.000 0.780 67 C N 0.887 120.265 119.300 0.130 0.000 2.341 67 C HA 0.656 5.116 4.460 -0.000 0.000 0.338 67 C C 0.732 175.785 174.990 0.105 0.000 1.257 67 C CA -0.508 58.554 59.018 0.073 0.000 1.883 67 C CB 1.442 29.151 27.740 -0.051 0.000 2.334 67 C HN 0.474 nan 8.230 nan 0.000 0.524 68 S N 3.321 119.080 115.700 0.098 0.000 2.448 68 S HA 0.528 4.998 4.470 -0.000 0.000 0.320 68 S C -0.513 174.029 174.600 -0.096 0.000 1.071 68 S CA -0.189 57.977 58.200 -0.056 0.000 1.113 68 S CB 0.164 63.468 63.200 0.172 0.000 0.972 68 S HN 0.548 nan 8.310 nan 0.000 0.465 69 I N 3.060 123.391 120.570 -0.398 0.000 2.354 69 I HA 0.363 4.533 4.170 -0.000 0.000 0.286 69 I C 1.062 177.153 176.117 -0.044 0.000 1.007 69 I CA -0.518 60.698 61.300 -0.140 0.000 1.167 69 I CB 1.247 39.116 38.000 -0.218 0.000 1.320 69 I HN 0.660 nan 8.210 nan 0.000 0.458 70 G N 7.403 116.253 108.800 0.083 0.000 2.664 70 G HA2 0.261 4.221 3.960 -0.000 0.000 0.242 70 G HA3 0.261 4.221 3.960 -0.000 0.000 0.242 70 G C -2.520 172.445 174.900 0.108 0.000 1.225 70 G CA -0.779 44.374 45.100 0.087 0.000 0.849 70 G HN 0.318 nan 8.290 nan 0.000 0.581 71 P HA 0.173 nan 4.420 nan 0.000 0.271 71 P C 0.903 178.302 177.300 0.165 0.000 1.218 71 P CA 1.112 64.213 63.100 0.001 0.000 0.780 71 P CB 1.134 32.788 31.700 -0.075 0.000 0.901 72 G N 0.828 109.794 108.800 0.277 0.000 2.225 72 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 72 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 72 G C 0.075 175.073 174.900 0.164 0.000 0.988 72 G CA 0.048 45.260 45.100 0.187 0.000 0.625 72 G HN 0.545 nan 8.290 nan 0.000 0.527 73 V N 1.981 122.033 119.914 0.230 0.000 2.644 73 V HA 0.365 4.485 4.120 -0.000 0.000 0.305 73 V C 0.849 176.976 176.094 0.056 0.000 1.053 73 V CA 1.409 63.796 62.300 0.144 0.000 1.186 73 V CB 1.024 32.969 31.823 0.202 0.000 0.895 73 V HN 0.381 nan 8.190 nan 0.000 0.490 74 T N 6.757 121.307 114.554 -0.006 0.000 2.792 74 T HA 0.605 4.955 4.350 -0.000 0.000 0.280 74 T C -0.267 174.378 174.700 -0.093 0.000 0.990 74 T CA -0.219 61.835 62.100 -0.078 0.000 0.960 74 T CB 0.980 69.818 68.868 -0.050 0.000 0.939 74 T HN 0.398 nan 8.240 nan 0.000 0.439 75 I N 4.495 124.963 120.570 -0.171 0.000 2.328 75 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 75 I C -0.288 175.742 176.117 -0.144 0.000 1.012 75 I CA -0.688 60.519 61.300 -0.156 0.000 1.195 75 I CB 0.844 38.716 38.000 -0.213 0.000 1.350 75 I HN 0.386 nan 8.210 nan 0.000 0.464 76 I N 7.117 127.644 120.570 -0.072 0.000 2.312 76 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 76 I C 0.448 176.546 176.117 -0.030 0.000 1.031 76 I CA -0.275 61.026 61.300 0.003 0.000 1.293 76 I CB 0.911 38.942 38.000 0.051 0.000 1.403 76 I HN 0.514 nan 8.210 nan 0.000 0.484 77 M N 4.989 124.572 119.600 -0.028 0.000 2.066 77 M HA 0.256 4.736 4.480 -0.000 0.000 0.203 77 M C 1.316 177.622 176.300 0.012 0.000 1.145 77 M CA -0.166 55.092 55.300 -0.070 0.000 1.084 77 M CB -0.110 32.390 32.600 -0.167 0.000 1.177 77 M HN 0.349 nan 8.290 nan 0.000 0.588 78 N N 0.197 118.918 118.700 0.036 0.000 2.398 78 N HA 0.053 4.793 4.740 -0.000 0.000 0.188 78 N C 1.243 176.814 175.510 0.101 0.000 1.122 78 N CA 0.329 53.410 53.050 0.052 0.000 0.866 78 N CB 0.048 38.569 38.487 0.057 0.000 0.970 78 N HN 0.765 nan 8.380 nan 0.000 0.462 79 G N 0.213 109.116 108.800 0.171 0.000 2.598 79 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.215 79 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.215 79 G C 1.350 176.373 174.900 0.205 0.000 1.131 79 G CA 0.639 45.970 45.100 0.384 0.000 0.785 79 G HN 0.322 nan 8.290 nan 0.000 0.539 80 A N 0.218 122.958 122.820 -0.133 0.000 2.169 80 A HA 0.243 4.563 4.320 -0.000 0.000 0.210 80 A C 0.961 178.487 177.584 -0.096 0.000 1.168 80 A CA -0.365 51.441 52.037 -0.386 0.000 0.813 80 A CB -0.003 18.349 19.000 -1.079 0.000 0.861 80 A HN 0.244 nan 8.150 nan 0.000 0.481 81 N N 1.652 120.331 118.700 -0.035 0.000 2.356 81 N HA 0.018 4.758 4.740 -0.000 0.000 0.252 81 N C -0.480 175.115 175.510 0.141 0.000 1.241 81 N CA 0.736 53.803 53.050 0.027 0.000 0.861 81 N CB 0.003 38.499 38.487 0.015 0.000 1.075 81 N HN 0.513 nan 8.380 nan 0.000 0.461 82 H N 0.532 119.563 119.070 -0.066 0.000 2.479 82 H HA 0.202 4.758 4.556 -0.000 0.000 0.335 82 H C 0.373 175.684 175.328 -0.027 0.000 1.142 82 H CA -0.914 55.102 56.048 -0.052 0.000 1.234 82 H CB 1.832 31.561 29.762 -0.055 0.000 1.503 82 H HN 0.396 nan 8.280 nan 0.000 0.510 83 R N 2.864 123.401 120.500 0.061 0.000 2.522 83 R HA -0.005 4.335 4.340 -0.000 0.000 0.284 83 R C 0.394 176.734 176.300 0.067 0.000 1.032 83 R CA 0.274 56.400 56.100 0.044 0.000 1.049 83 R CB 0.326 30.639 30.300 0.022 0.000 0.956 83 R HN 0.701 nan 8.270 nan 0.000 0.422 84 M N 2.692 122.321 119.600 0.049 0.000 2.416 84 M HA 0.149 4.629 4.480 -0.000 0.000 0.337 84 M C -0.050 176.269 176.300 0.032 0.000 1.074 84 M CA -0.365 54.962 55.300 0.045 0.000 0.968 84 M CB 0.769 33.389 32.600 0.034 0.000 1.472 84 M HN 0.559 nan 8.290 nan 0.000 0.539 85 D N 1.177 121.594 120.400 0.027 0.000 2.371 85 D HA 0.112 4.751 4.640 -0.000 0.000 0.221 85 D C 0.896 177.208 176.300 0.019 0.000 0.986 85 D CA 0.909 54.920 54.000 0.018 0.000 0.899 85 D CB 0.300 41.107 40.800 0.013 0.000 0.902 85 D HN 0.460 nan 8.370 nan 0.000 0.530 86 G N 0.136 108.955 108.800 0.031 0.000 3.321 86 G HA2 0.257 4.217 3.960 -0.000 0.000 0.169 86 G HA3 0.257 4.217 3.960 -0.000 0.000 0.169 86 G C -1.101 173.833 174.900 0.058 0.000 1.153 86 G CA -0.140 44.981 45.100 0.034 0.000 1.007 86 G HN 0.171 nan 8.290 nan 0.000 0.668 87 S N 0.363 116.115 115.700 0.088 0.000 2.528 87 S HA 0.370 4.840 4.470 -0.000 0.000 0.277 87 S C 1.388 176.076 174.600 0.146 0.000 1.297 87 S CA 0.653 58.929 58.200 0.126 0.000 1.052 87 S CB 0.739 64.059 63.200 0.200 0.000 0.917 87 S HN 0.943 nan 8.310 nan 0.000 0.492 88 T N 3.005 117.639 114.554 0.132 0.000 3.252 88 T HA 0.098 4.448 4.350 -0.000 0.000 0.250 88 T C 0.156 174.975 174.700 0.199 0.000 1.123 88 T CA -0.088 62.110 62.100 0.164 0.000 1.006 88 T CB -0.658 68.295 68.868 0.142 0.000 0.992 88 T HN 0.647 nan 8.240 nan 0.000 0.547 89 Y N 4.152 124.425 120.300 -0.044 0.000 2.393 89 Y HA 0.338 4.888 4.550 -0.000 0.000 0.338 89 Y C -2.234 173.474 175.900 -0.321 0.000 1.029 89 Y CA -3.040 54.913 58.100 -0.245 0.000 1.239 89 Y CB 1.152 39.261 38.460 -0.584 0.000 1.170 89 Y HN 0.018 nan 8.280 nan 0.000 0.515 90 P HA 0.035 nan 4.420 nan 0.000 0.237 90 P C 0.085 177.207 177.300 -0.296 0.000 1.788 90 P CA 0.346 63.170 63.100 -0.459 0.000 1.061 90 P CB -0.575 30.794 31.700 -0.551 0.000 1.967 91 F N 2.187 122.161 119.950 0.040 0.000 2.126 91 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 91 F C 2.284 178.333 175.800 0.416 0.000 1.096 91 F CA 2.169 60.346 58.000 0.295 0.000 1.255 91 F CB -1.501 37.386 39.000 -0.188 0.000 0.997 91 F HN 0.241 nan 8.300 nan 0.000 0.479 92 N N 0.879 119.809 118.700 0.384 0.000 2.334 92 N HA -0.221 4.519 4.740 -0.000 0.000 0.187 92 N C 1.494 177.068 175.510 0.107 0.000 1.016 92 N CA 1.173 54.378 53.050 0.258 0.000 0.879 92 N CB -0.629 37.937 38.487 0.131 0.000 0.965 92 N HN 0.367 nan 8.380 nan 0.000 0.438 93 L N -1.240 119.930 121.223 -0.089 0.000 2.395 93 L HA 0.227 4.567 4.340 -0.000 0.000 0.218 93 L C 0.532 177.159 176.870 -0.405 0.000 1.130 93 L CA 1.107 55.727 54.840 -0.367 0.000 0.826 93 L CB -0.207 41.439 42.059 -0.687 0.000 0.941 93 L HN 0.163 nan 8.230 nan 0.000 0.451 94 F N -0.226 119.826 119.950 0.171 0.000 2.641 94 F HA 0.464 4.991 4.527 -0.000 0.000 0.302 94 F C 1.769 177.590 175.800 0.034 0.000 1.098 94 F CA 0.073 58.138 58.000 0.108 0.000 1.318 94 F CB -0.665 38.423 39.000 0.146 0.000 1.035 94 F HN 0.160 nan 8.300 nan 0.000 0.551 95 G N 1.248 110.168 108.800 0.201 0.000 2.582 95 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.300 95 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.300 95 G C 0.593 175.506 174.900 0.022 0.000 1.300 95 G CA 0.249 45.415 45.100 0.110 0.000 0.959 95 G HN 0.486 nan 8.290 nan 0.000 0.548 96 N N -0.012 118.671 118.700 -0.029 0.000 2.725 96 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 96 N C 1.476 176.936 175.510 -0.082 0.000 1.103 96 N CA 2.518 55.508 53.050 -0.100 0.000 0.707 96 N CB -1.375 36.981 38.487 -0.218 0.000 1.043 96 N HN 2.524 nan 8.380 nan 0.000 0.553 97 G N -1.964 106.859 108.800 0.037 0.000 2.213 97 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.226 97 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.226 97 G C 0.420 175.527 174.900 0.345 0.000 0.992 97 G CA 0.316 45.494 45.100 0.130 0.000 0.632 97 G HN 0.308 nan 8.290 nan 0.000 0.511 98 W N 1.784 123.173 121.300 0.148 0.000 3.003 98 W HA 0.321 4.981 4.660 -0.000 0.000 0.257 98 W C 2.088 178.705 176.519 0.163 0.000 1.308 98 W CA 0.830 58.333 57.345 0.263 0.000 1.529 98 W CB -0.344 29.342 29.460 0.376 0.000 1.115 98 W HN 0.660 nan 8.180 nan 0.000 0.659 99 E N 1.245 121.617 120.200 0.285 0.000 2.147 99 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 99 E C 1.645 178.275 176.600 0.049 0.000 1.005 99 E CA 2.098 58.580 56.400 0.137 0.000 0.810 99 E CB -0.761 28.984 29.700 0.074 0.000 0.736 99 E HN 0.321 nan 8.360 nan 0.000 0.460 100 K N 0.258 120.629 120.400 -0.049 0.000 2.442 100 K HA -0.063 4.257 4.320 -0.000 0.000 0.198 100 K C 0.852 177.307 176.600 -0.241 0.000 1.042 100 K CA 1.052 57.233 56.287 -0.177 0.000 0.958 100 K CB -0.053 32.288 32.500 -0.266 0.000 0.766 100 K HN 0.244 nan 8.250 nan 0.000 0.474 101 H N 0.913 120.014 119.070 0.051 0.000 2.568 101 H HA 0.165 4.721 4.556 -0.000 0.000 0.302 101 H C 0.035 175.376 175.328 0.021 0.000 1.065 101 H CA -0.344 55.710 56.048 0.011 0.000 1.140 101 H CB -0.446 29.296 29.762 -0.033 0.000 1.474 101 H HN 0.260 nan 8.280 nan 0.000 0.545 102 M N 3.072 122.722 119.600 0.083 0.000 2.250 102 M HA 0.125 4.605 4.480 -0.000 0.000 0.337 102 M C -2.031 174.288 176.300 0.031 0.000 1.161 102 M CA -0.982 54.342 55.300 0.040 0.000 1.088 102 M CB 0.680 33.283 32.600 0.005 0.000 1.639 102 M HN -0.042 nan 8.290 nan 0.000 0.447 103 P HA 0.185 nan 4.420 nan 0.000 0.274 103 P C -1.583 175.717 177.300 -0.001 0.000 1.256 103 P CA -0.246 62.859 63.100 0.007 0.000 0.795 103 P CB 0.533 32.228 31.700 -0.008 0.000 1.038 104 K N 0.985 121.386 120.400 0.002 0.000 2.183 104 K HA 0.222 4.542 4.320 -0.000 0.000 0.274 104 K C 1.480 178.079 176.600 -0.002 0.000 1.009 104 K CA -0.633 55.654 56.287 -0.001 0.000 0.888 104 K CB 0.872 33.373 32.500 0.002 0.000 1.078 104 K HN 0.406 nan 8.250 nan 0.000 0.459 105 L N 2.172 123.393 121.223 -0.004 0.000 2.085 105 L HA -0.287 4.053 4.340 -0.000 0.000 0.218 105 L C 1.397 178.270 176.870 0.005 0.000 1.080 105 L CA 1.941 56.781 54.840 -0.000 0.000 0.776 105 L CB -0.216 41.843 42.059 0.000 0.000 0.891 105 L HN 0.784 nan 8.230 nan 0.000 0.437 106 D N -2.109 118.294 120.400 0.004 0.000 2.319 106 D HA -0.113 4.527 4.640 -0.000 0.000 0.230 106 D C 1.561 177.865 176.300 0.007 0.000 1.094 106 D CA 0.297 54.300 54.000 0.006 0.000 0.856 106 D CB 0.061 40.864 40.800 0.005 0.000 0.915 106 D HN 0.413 nan 8.370 nan 0.000 0.517 107 Q N -0.354 119.449 119.800 0.006 0.000 2.317 107 Q HA 0.273 4.613 4.340 -0.000 0.000 0.220 107 Q C 0.341 176.346 176.000 0.009 0.000 0.873 107 Q CA -0.105 55.703 55.803 0.007 0.000 0.936 107 Q CB 1.019 29.761 28.738 0.007 0.000 1.105 107 Q HN 0.305 nan 8.270 nan 0.000 0.520 108 L N 3.187 124.415 121.223 0.009 0.000 2.326 108 L HA 0.293 4.633 4.340 -0.000 0.000 0.278 108 L C -2.065 174.815 176.870 0.016 0.000 1.092 108 L CA -1.917 52.930 54.840 0.012 0.000 0.810 108 L CB 0.509 42.575 42.059 0.012 0.000 1.153 108 L HN -0.081 nan 8.230 nan 0.000 0.439 109 P HA 0.293 nan 4.420 nan 0.000 0.286 109 P C -0.702 176.609 177.300 0.017 0.000 1.321 109 P CA -0.024 63.085 63.100 0.015 0.000 0.790 109 P CB 0.602 32.311 31.700 0.014 0.000 0.897 110 I N 2.946 123.526 120.570 0.017 0.000 2.392 110 I HA 0.316 4.486 4.170 -0.000 0.000 0.295 110 I C 1.586 177.710 176.117 0.011 0.000 0.985 110 I CA -0.498 60.813 61.300 0.019 0.000 1.221 110 I CB 1.598 39.613 38.000 0.025 0.000 1.366 110 I HN 0.238 nan 8.210 nan 0.000 0.467 111 K N 4.441 124.846 120.400 0.007 0.000 2.374 111 K HA 0.534 4.854 4.320 -0.000 0.000 0.196 111 K C 0.744 177.343 176.600 -0.002 0.000 1.023 111 K CA 0.462 56.749 56.287 -0.001 0.000 1.103 111 K CB -0.077 32.418 32.500 -0.008 0.000 0.848 111 K HN 1.129 nan 8.250 nan 0.000 0.528 112 G N 0.227 109.030 108.800 0.004 0.000 2.566 112 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.599 112 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.599 112 G C -1.577 173.322 174.900 -0.001 0.000 1.292 112 G CA -0.303 44.799 45.100 0.003 0.000 0.922 112 G HN 0.291 nan 8.290 nan 0.000 0.514 113 D N -0.071 120.327 120.400 -0.003 0.000 2.329 113 D HA 0.524 5.164 4.640 -0.000 0.000 0.246 113 D C 0.268 176.549 176.300 -0.031 0.000 1.111 113 D CA 0.374 54.367 54.000 -0.012 0.000 0.941 113 D CB 1.123 41.920 40.800 -0.004 0.000 1.169 113 D HN 0.361 nan 8.370 nan 0.000 0.441 114 T N 1.191 115.714 114.554 -0.052 0.000 2.749 114 T HA 0.496 4.846 4.350 -0.000 0.000 0.287 114 T C 0.135 174.802 174.700 -0.056 0.000 0.970 114 T CA -0.376 61.686 62.100 -0.062 0.000 0.980 114 T CB 0.239 69.052 68.868 -0.092 0.000 0.924 114 T HN 0.142 nan 8.240 nan 0.000 0.456 115 I N 4.563 125.102 120.570 -0.052 0.000 2.439 115 I HA 0.467 4.637 4.170 -0.000 0.000 0.285 115 I C -0.584 175.493 176.117 -0.067 0.000 1.021 115 I CA -0.566 60.702 61.300 -0.054 0.000 1.091 115 I CB 1.687 39.660 38.000 -0.045 0.000 1.242 115 I HN 0.489 nan 8.210 nan 0.000 0.439 116 I N 5.455 125.979 120.570 -0.077 0.000 2.355 116 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 116 I C 1.081 177.116 176.117 -0.136 0.000 0.999 116 I CA -0.269 60.974 61.300 -0.096 0.000 1.163 116 I CB 1.516 39.467 38.000 -0.080 0.000 1.316 116 I HN 0.673 nan 8.210 nan 0.000 0.454 117 G N 5.899 114.595 108.800 -0.172 0.000 2.466 117 G HA2 0.091 4.051 3.960 -0.000 0.000 0.279 117 G HA3 0.091 4.051 3.960 -0.000 0.000 0.279 117 G C -0.042 174.638 174.900 -0.367 0.000 1.410 117 G CA -0.497 44.447 45.100 -0.260 0.000 1.065 117 G HN 0.654 nan 8.290 nan 0.000 0.547 118 N N -0.278 118.040 118.700 -0.636 0.000 2.466 118 N HA 0.253 4.993 4.740 -0.000 0.000 0.294 118 N C -0.579 174.461 175.510 -0.783 0.000 1.129 118 N CA -0.332 52.222 53.050 -0.827 0.000 0.931 118 N CB 1.624 39.162 38.487 -1.582 0.000 1.193 118 N HN 0.500 nan 8.380 nan 0.000 0.500 119 D N -0.293 119.861 120.400 -0.410 0.000 2.870 119 D HA -0.148 4.492 4.640 -0.000 0.000 0.228 119 D C -1.026 175.211 176.300 -0.105 0.000 1.147 119 D CA 0.535 54.461 54.000 -0.123 0.000 0.757 119 D CB -0.870 39.892 40.800 -0.063 0.000 1.091 119 D HN 0.202 nan 8.370 nan 0.000 0.429 120 V N 0.267 120.116 119.914 -0.109 0.000 2.644 120 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 120 V C 0.326 176.493 176.094 0.121 0.000 1.053 120 V CA -0.578 61.693 62.300 -0.048 0.000 0.987 120 V CB 1.467 33.229 31.823 -0.102 0.000 1.006 120 V HN 0.293 nan 8.190 nan 0.000 0.472 121 W N 6.063 127.322 121.300 -0.067 0.000 2.411 121 W HA 0.712 5.372 4.660 -0.000 0.000 0.317 121 W C -1.163 175.330 176.519 -0.044 0.000 1.030 121 W CA -1.910 55.416 57.345 -0.032 0.000 1.239 121 W CB 0.937 30.399 29.460 0.003 0.000 1.304 121 W HN 0.403 nan 8.180 nan 0.000 0.437 122 I N 6.852 127.497 120.570 0.124 0.000 2.355 122 I HA 0.438 4.608 4.170 -0.000 0.000 0.288 122 I C 1.258 177.266 176.117 -0.181 0.000 0.999 122 I CA -0.728 60.504 61.300 -0.113 0.000 1.163 122 I CB 1.050 39.031 38.000 -0.030 0.000 1.316 122 I HN 0.565 nan 8.210 nan 0.000 0.454 123 G N 5.209 113.760 108.800 -0.414 0.000 2.712 123 G HA2 0.113 4.073 3.960 -0.000 0.000 0.258 123 G HA3 0.113 4.073 3.960 -0.000 0.000 0.258 123 G C -0.171 174.684 174.900 -0.075 0.000 1.241 123 G CA -0.593 44.325 45.100 -0.302 0.000 0.923 123 G HN 0.733 nan 8.290 nan 0.000 0.548 124 K N -0.701 119.687 120.400 -0.020 0.000 2.185 124 K HA 0.286 4.606 4.320 -0.000 0.000 0.271 124 K C -0.625 175.981 176.600 0.011 0.000 1.013 124 K CA 0.007 56.309 56.287 0.025 0.000 0.943 124 K CB 0.986 33.511 32.500 0.041 0.000 0.998 124 K HN 0.375 nan 8.250 nan 0.000 0.468 125 D N -0.200 120.224 120.400 0.040 0.000 2.981 125 D HA -0.131 4.509 4.640 -0.000 0.000 0.223 125 D C -0.512 175.793 176.300 0.008 0.000 1.151 125 D CA 0.609 54.627 54.000 0.029 0.000 0.827 125 D CB -1.432 39.378 40.800 0.016 0.000 1.101 125 D HN 0.332 nan 8.370 nan 0.000 0.426 126 V N 0.635 120.550 119.914 0.003 0.000 2.649 126 V HA 0.283 4.403 4.120 -0.000 0.000 0.292 126 V C 0.843 176.932 176.094 -0.009 0.000 1.055 126 V CA -0.362 61.927 62.300 -0.019 0.000 1.023 126 V CB 1.987 33.786 31.823 -0.040 0.000 0.992 126 V HN -0.037 nan 8.190 nan 0.000 0.480 127 V N 6.658 126.560 119.914 -0.020 0.000 2.384 127 V HA 0.476 4.596 4.120 -0.000 0.000 0.287 127 V C -0.215 175.861 176.094 -0.029 0.000 1.020 127 V CA -0.399 61.889 62.300 -0.020 0.000 0.850 127 V CB 1.570 33.383 31.823 -0.016 0.000 0.987 127 V HN 0.637 nan 8.190 nan 0.000 0.436 128 I N 5.857 126.406 120.570 -0.034 0.000 2.330 128 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 128 I C 0.170 176.262 176.117 -0.042 0.000 1.001 128 I CA -0.288 60.988 61.300 -0.040 0.000 1.193 128 I CB 1.385 39.359 38.000 -0.044 0.000 1.345 128 I HN 0.389 nan 8.210 nan 0.000 0.461 129 M N 6.834 126.410 119.600 -0.038 0.000 2.202 129 M HA 0.372 4.852 4.480 -0.000 0.000 0.316 129 M C -2.281 173.994 176.300 -0.041 0.000 1.138 129 M CA -2.449 52.830 55.300 -0.036 0.000 1.151 129 M CB -0.499 32.081 32.600 -0.034 0.000 1.422 129 M HN 0.119 nan 8.290 nan 0.000 0.471 130 P HA 0.132 nan 4.420 nan 0.000 0.266 130 P C 0.556 177.835 177.300 -0.034 0.000 1.195 130 P CA 0.667 63.744 63.100 -0.039 0.000 0.768 130 P CB 0.245 31.928 31.700 -0.029 0.000 0.838 131 G N 0.764 109.543 108.800 -0.035 0.000 2.249 131 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.273 131 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.273 131 G C 0.049 174.931 174.900 -0.029 0.000 1.036 131 G CA -0.132 44.952 45.100 -0.027 0.000 0.824 131 G HN 0.496 nan 8.290 nan 0.000 0.504 132 V N 0.171 120.063 119.914 -0.037 0.000 2.716 132 V HA 0.696 4.816 4.120 -0.000 0.000 0.304 132 V C 0.330 176.399 176.094 -0.041 0.000 1.053 132 V CA -0.497 61.781 62.300 -0.038 0.000 0.984 132 V CB 1.859 33.657 31.823 -0.042 0.000 1.021 132 V HN 0.336 nan 8.190 nan 0.000 0.467 133 K N 4.447 124.823 120.400 -0.039 0.000 2.471 133 K HA 0.625 4.945 4.320 -0.000 0.000 0.252 133 K C -1.531 175.039 176.600 -0.050 0.000 0.938 133 K CA -0.489 55.772 56.287 -0.044 0.000 0.796 133 K CB 2.579 35.059 32.500 -0.034 0.000 1.161 133 K HN 0.459 nan 8.250 nan 0.000 0.425 134 I N 1.767 122.298 120.570 -0.065 0.000 2.411 134 I HA 0.221 4.390 4.170 -0.000 0.000 0.284 134 I C 0.758 176.815 176.117 -0.100 0.000 1.012 134 I CA -0.822 60.431 61.300 -0.078 0.000 1.119 134 I CB 1.716 39.666 38.000 -0.084 0.000 1.261 134 I HN 0.683 nan 8.210 nan 0.000 0.448 135 G N 4.673 113.420 108.800 -0.088 0.000 2.699 135 G HA2 0.089 4.049 3.960 -0.000 0.000 0.246 135 G HA3 0.089 4.049 3.960 -0.000 0.000 0.246 135 G C -0.068 174.717 174.900 -0.192 0.000 1.219 135 G CA -0.449 44.592 45.100 -0.100 0.000 0.866 135 G HN 0.627 nan 8.290 nan 0.000 0.572 136 D N -0.418 119.839 120.400 -0.239 0.000 2.378 136 D HA 0.248 4.888 4.640 -0.000 0.000 0.238 136 D C 1.463 177.342 176.300 -0.703 0.000 1.180 136 D CA 1.260 54.982 54.000 -0.462 0.000 0.895 136 D CB 0.527 41.007 40.800 -0.533 0.000 1.192 136 D HN 0.845 nan 8.370 nan 0.000 0.438 137 G N -0.155 108.109 108.800 -0.893 0.000 2.186 137 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.266 137 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.266 137 G C 0.477 174.975 174.900 -0.671 0.000 0.982 137 G CA 0.632 44.957 45.100 -1.291 0.000 0.670 137 G HN 0.848 nan 8.290 nan 0.000 0.533 138 A N -0.698 121.891 122.820 -0.385 0.000 2.332 138 A HA 0.768 5.088 4.320 -0.000 0.000 0.258 138 A C 0.178 177.715 177.584 -0.079 0.000 1.087 138 A CA -0.001 51.926 52.037 -0.184 0.000 0.802 138 A CB 0.591 19.504 19.000 -0.146 0.000 1.042 138 A HN 0.801 nan 8.150 nan 0.000 0.489 139 I N 1.405 121.940 120.570 -0.059 0.000 2.447 139 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 139 I C -0.979 175.041 176.117 -0.161 0.000 1.023 139 I CA -0.536 60.732 61.300 -0.053 0.000 1.083 139 I CB 2.169 40.182 38.000 0.022 0.000 1.245 139 I HN 0.282 nan 8.210 nan 0.000 0.434 140 V N 6.065 125.835 119.914 -0.240 0.000 2.334 140 V HA 0.531 4.651 4.120 -0.000 0.000 0.281 140 V C 0.704 176.596 176.094 -0.337 0.000 1.016 140 V CA -0.753 61.410 62.300 -0.230 0.000 0.832 140 V CB 1.235 32.957 31.823 -0.168 0.000 0.999 140 V HN 0.839 nan 8.190 nan 0.000 0.439 141 A N 4.314 126.967 122.820 -0.279 0.000 2.507 141 A HA 0.593 4.913 4.320 -0.000 0.000 0.235 141 A C 0.970 178.412 177.584 -0.236 0.000 1.070 141 A CA 0.509 52.374 52.037 -0.287 0.000 0.768 141 A CB 0.158 19.047 19.000 -0.184 0.000 1.011 141 A HN 1.453 nan 8.150 nan 0.000 0.502 142 A N 1.453 124.142 122.820 -0.219 0.000 2.466 142 A HA 0.377 4.697 4.320 -0.000 0.000 0.238 142 A C 0.953 178.483 177.584 -0.090 0.000 1.074 142 A CA 0.375 52.328 52.037 -0.139 0.000 0.774 142 A CB -0.319 18.623 19.000 -0.097 0.000 1.015 142 A HN 1.257 nan 8.150 nan 0.000 0.498 143 N N -0.415 118.249 118.700 -0.061 0.000 2.725 143 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 143 N C -0.202 175.280 175.510 -0.047 0.000 1.103 143 N CA 1.111 54.136 53.050 -0.041 0.000 0.707 143 N CB -1.156 37.312 38.487 -0.032 0.000 1.043 143 N HN 0.557 nan 8.380 nan 0.000 0.553 144 S N -0.107 115.557 115.700 -0.060 0.000 2.687 144 S HA 0.600 5.070 4.470 -0.000 0.000 0.283 144 S C 0.440 175.012 174.600 -0.047 0.000 1.170 144 S CA -0.542 57.623 58.200 -0.059 0.000 1.008 144 S CB 2.745 65.897 63.200 -0.079 0.000 1.026 144 S HN 0.073 nan 8.310 nan 0.000 0.541 145 V N 2.675 122.564 119.914 -0.043 0.000 2.380 145 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 145 V C -0.679 175.392 176.094 -0.039 0.000 1.015 145 V CA -0.675 61.603 62.300 -0.036 0.000 0.834 145 V CB 1.469 33.273 31.823 -0.030 0.000 1.009 145 V HN 0.669 nan 8.190 nan 0.000 0.428 146 V N 6.335 126.224 119.914 -0.042 0.000 2.389 146 V HA 0.164 4.283 4.120 -0.000 0.000 0.264 146 V C 0.986 177.058 176.094 -0.037 0.000 1.049 146 V CA 0.090 62.365 62.300 -0.042 0.000 0.932 146 V CB 1.064 32.858 31.823 -0.048 0.000 1.011 146 V HN 0.777 nan 8.190 nan 0.000 0.475 147 V N 2.161 122.054 119.914 -0.034 0.000 3.379 147 V HA 0.315 4.435 4.120 -0.000 0.000 0.249 147 V C 0.559 176.637 176.094 -0.028 0.000 1.184 147 V CA 0.267 62.549 62.300 -0.030 0.000 1.106 147 V CB -0.570 31.236 31.823 -0.028 0.000 0.826 147 V HN 0.818 nan 8.190 nan 0.000 0.465 148 K N 0.216 120.599 120.400 -0.028 0.000 2.395 148 K HA 0.629 4.949 4.320 -0.000 0.000 0.245 148 K C -1.411 175.172 176.600 -0.028 0.000 1.017 148 K CA -0.938 55.334 56.287 -0.025 0.000 0.852 148 K CB 0.755 33.243 32.500 -0.020 0.000 1.311 148 K HN -0.084 nan 8.250 nan 0.000 0.452 149 D N 0.426 120.811 120.400 -0.024 0.000 2.378 149 D HA 0.148 4.788 4.640 -0.000 0.000 0.238 149 D C -0.251 176.032 176.300 -0.028 0.000 1.180 149 D CA 0.272 54.256 54.000 -0.027 0.000 0.895 149 D CB 0.360 41.148 40.800 -0.020 0.000 1.192 149 D HN 0.369 nan 8.370 nan 0.000 0.438 150 I N 0.764 121.313 120.570 -0.034 0.000 2.466 150 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 150 I C 0.132 176.232 176.117 -0.029 0.000 1.026 150 I CA -1.010 60.269 61.300 -0.035 0.000 1.078 150 I CB 1.784 39.753 38.000 -0.052 0.000 1.249 150 I HN 0.313 nan 8.210 nan 0.000 0.429 151 A N 7.796 130.609 122.820 -0.012 0.000 2.386 151 A HA 0.527 4.847 4.320 -0.000 0.000 0.248 151 A C -2.429 175.162 177.584 0.013 0.000 1.082 151 A CA -1.087 50.956 52.037 0.009 0.000 0.789 151 A CB -0.445 18.570 19.000 0.025 0.000 1.025 151 A HN 0.402 nan 8.150 nan 0.000 0.490 152 P HA 0.101 nan 4.420 nan 0.000 0.265 152 P C -0.644 176.758 177.300 0.169 0.000 1.187 152 P CA 0.708 63.855 63.100 0.077 0.000 0.766 152 P CB -0.155 31.668 31.700 0.206 0.000 0.820 153 Y N -1.398 118.909 120.300 0.011 0.000 3.396 153 Y HA -0.237 4.313 4.550 -0.000 0.000 0.214 153 Y C 0.672 176.520 175.900 -0.088 0.000 1.203 153 Y CA 0.433 58.511 58.100 -0.037 0.000 1.401 153 Y CB -1.670 36.793 38.460 0.004 0.000 1.409 153 Y HN 0.331 nan 8.280 nan 0.000 0.594 154 M N 0.275 119.879 119.600 0.006 0.000 2.598 154 M HA 0.526 5.006 4.480 -0.000 0.000 0.317 154 M C -0.241 176.031 176.300 -0.046 0.000 1.201 154 M CA -1.072 54.220 55.300 -0.013 0.000 0.971 154 M CB 1.785 34.381 32.600 -0.008 0.000 1.657 154 M HN 0.222 nan 8.290 nan 0.000 0.470 155 L N 1.913 123.109 121.223 -0.046 0.000 2.280 155 L HA 0.780 5.120 4.340 -0.000 0.000 0.287 155 L C -0.915 175.918 176.870 -0.061 0.000 1.023 155 L CA 0.013 54.818 54.840 -0.059 0.000 0.819 155 L CB 0.991 43.021 42.059 -0.049 0.000 1.212 155 L HN 0.778 nan 8.230 nan 0.000 0.420 156 A N 3.340 126.112 122.820 -0.080 0.000 2.374 156 A HA 1.006 5.326 4.320 -0.000 0.000 0.317 156 A C -0.257 177.272 177.584 -0.092 0.000 1.094 156 A CA 0.034 52.027 52.037 -0.074 0.000 0.765 156 A CB 1.579 20.539 19.000 -0.068 0.000 1.268 156 A HN 1.021 nan 8.150 nan 0.000 0.438 157 G N -1.137 107.619 108.800 -0.075 0.000 2.608 157 G HA2 0.848 4.808 3.960 -0.000 0.000 0.291 157 G HA3 0.848 4.808 3.960 -0.000 0.000 0.291 157 G C -0.070 174.795 174.900 -0.058 0.000 1.425 157 G CA 0.250 45.303 45.100 -0.078 0.000 0.787 157 G HN 2.535 nan 8.290 nan 0.000 0.484 158 G N -0.337 108.430 108.800 -0.055 0.000 2.655 158 G HA2 0.342 4.302 3.960 -0.000 0.000 0.680 158 G HA3 0.342 4.302 3.960 -0.000 0.000 0.680 158 G C -0.880 173.997 174.900 -0.039 0.000 1.302 158 G CA 0.085 45.160 45.100 -0.042 0.000 0.872 158 G HN 1.848 nan 8.290 nan 0.000 0.540 159 N N 1.157 119.838 118.700 -0.031 0.000 2.609 159 N HA 0.536 5.276 4.740 -0.000 0.000 0.268 159 N C -1.975 173.520 175.510 -0.024 0.000 1.106 159 N CA -1.107 51.926 53.050 -0.028 0.000 0.823 159 N CB 1.259 39.731 38.487 -0.026 0.000 1.263 159 N HN 0.696 nan 8.380 nan 0.000 0.533 160 P HA 0.311 nan 4.420 nan 0.000 0.276 160 P C -0.356 176.925 177.300 -0.031 0.000 1.235 160 P CA -0.477 62.606 63.100 -0.028 0.000 0.772 160 P CB 0.906 32.592 31.700 -0.025 0.000 0.871 161 A N 3.985 126.784 122.820 -0.036 0.000 2.565 161 A HA 0.119 4.439 4.320 -0.000 0.000 0.237 161 A C 0.354 177.916 177.584 -0.037 0.000 1.053 161 A CA 0.184 52.196 52.037 -0.042 0.000 0.755 161 A CB -0.392 18.577 19.000 -0.051 0.000 0.980 161 A HN 0.676 nan 8.150 nan 0.000 0.506 162 N N 0.826 119.505 118.700 -0.036 0.000 2.312 162 N HA 0.286 5.026 4.740 -0.000 0.000 0.296 162 N C -1.114 174.376 175.510 -0.032 0.000 1.193 162 N CA -0.580 52.452 53.050 -0.030 0.000 0.773 162 N CB 1.610 40.083 38.487 -0.024 0.000 1.435 162 N HN 0.730 nan 8.380 nan 0.000 0.484 163 E N 0.934 121.119 120.200 -0.026 0.000 2.217 163 E HA 0.153 4.503 4.350 -0.000 0.000 0.279 163 E C 0.742 177.329 176.600 -0.021 0.000 1.068 163 E CA 0.066 56.451 56.400 -0.024 0.000 0.882 163 E CB 0.759 30.449 29.700 -0.016 0.000 1.039 163 E HN 0.466 nan 8.360 nan 0.000 0.418 164 I N 3.269 123.824 120.570 -0.025 0.000 2.494 164 I HA 0.012 4.182 4.170 -0.000 0.000 0.250 164 I C 0.898 177.007 176.117 -0.012 0.000 1.112 164 I CA 0.597 61.885 61.300 -0.020 0.000 1.438 164 I CB 0.189 38.173 38.000 -0.026 0.000 1.111 164 I HN 0.341 nan 8.210 nan 0.000 0.431 165 K N 0.750 121.142 120.400 -0.014 0.000 2.610 165 K HA 0.221 4.541 4.320 -0.000 0.000 0.278 165 K C -1.511 175.083 176.600 -0.010 0.000 0.964 165 K CA -0.606 55.678 56.287 -0.006 0.000 0.859 165 K CB 1.483 33.982 32.500 -0.002 0.000 1.434 165 K HN -0.100 nan 8.250 nan 0.000 0.410 166 Q N 2.029 121.830 119.800 0.002 0.000 2.373 166 Q HA 0.161 4.501 4.340 -0.000 0.000 0.255 166 Q C 0.874 176.848 176.000 -0.044 0.000 0.980 166 Q CA 0.176 55.980 55.803 0.001 0.000 0.882 166 Q CB 0.993 29.752 28.738 0.035 0.000 1.249 166 Q HN 0.496 nan 8.270 nan 0.000 0.438 167 R N 1.826 122.239 120.500 -0.145 0.000 2.090 167 R HA 0.047 4.386 4.340 -0.000 0.000 0.228 167 R C -0.030 176.033 176.300 -0.395 0.000 1.110 167 R CA 0.952 56.816 56.100 -0.393 0.000 0.973 167 R CB 0.311 30.164 30.300 -0.744 0.000 0.869 167 R HN 0.451 nan 8.270 nan 0.000 0.440 168 F N -0.381 119.617 119.950 0.080 0.000 2.675 168 F HA 0.186 4.713 4.527 -0.000 0.000 0.324 168 F C -0.473 175.339 175.800 0.021 0.000 1.106 168 F CA -1.826 56.193 58.000 0.032 0.000 0.970 168 F CB 0.945 39.936 39.000 -0.015 0.000 1.385 168 F HN -0.064 nan 8.300 nan 0.000 0.489 169 D N 0.093 120.631 120.400 0.231 0.000 2.341 169 D HA 0.126 4.766 4.640 -0.000 0.000 0.245 169 D C 0.873 177.233 176.300 0.099 0.000 1.106 169 D CA -0.379 53.694 54.000 0.121 0.000 0.905 169 D CB 0.949 41.795 40.800 0.077 0.000 1.202 169 D HN 0.370 nan 8.370 nan 0.000 0.426 170 Q N 1.186 121.030 119.800 0.074 0.000 2.028 170 Q HA -0.336 4.004 4.340 -0.000 0.000 0.215 170 Q C 1.309 177.337 176.000 0.048 0.000 1.041 170 Q CA 2.417 58.256 55.803 0.060 0.000 0.897 170 Q CB -0.844 27.921 28.738 0.045 0.000 1.017 170 Q HN 0.793 nan 8.270 nan 0.000 0.418 171 D N -1.572 118.846 120.400 0.031 0.000 2.160 171 D HA -0.175 4.465 4.640 -0.000 0.000 0.189 171 D C 1.722 178.019 176.300 -0.005 0.000 1.003 171 D CA 2.326 56.333 54.000 0.012 0.000 0.846 171 D CB -0.487 40.316 40.800 0.005 0.000 0.949 171 D HN 0.448 nan 8.370 nan 0.000 0.446 172 T N 0.483 115.027 114.554 -0.016 0.000 2.622 172 T HA -0.133 4.216 4.350 -0.000 0.000 0.266 172 T C 2.251 176.911 174.700 -0.067 0.000 1.047 172 T CA 1.454 63.512 62.100 -0.069 0.000 1.159 172 T CB -0.427 68.367 68.868 -0.124 0.000 0.863 172 T HN 0.205 nan 8.240 nan 0.000 0.422 173 I N 1.482 122.048 120.570 -0.006 0.000 2.151 173 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 173 I C 2.354 178.465 176.117 -0.010 0.000 1.080 173 I CA 1.528 62.801 61.300 -0.046 0.000 1.339 173 I CB -0.578 37.461 38.000 0.066 0.000 1.039 173 I HN 0.325 nan 8.210 nan 0.000 0.409 174 N N -0.090 118.623 118.700 0.022 0.000 2.069 174 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 174 N C 1.922 177.444 175.510 0.019 0.000 1.031 174 N CA 1.096 54.167 53.050 0.035 0.000 0.852 174 N CB -0.056 38.449 38.487 0.029 0.000 1.018 174 N HN 0.386 nan 8.380 nan 0.000 0.423 175 Q N 0.631 120.425 119.800 -0.009 0.000 2.002 175 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 175 Q C 2.312 178.297 176.000 -0.026 0.000 0.988 175 Q CA 1.292 57.084 55.803 -0.019 0.000 0.843 175 Q CB -0.425 28.290 28.738 -0.039 0.000 0.908 175 Q HN 0.428 nan 8.270 nan 0.000 0.420 176 L N 0.525 121.711 121.223 -0.062 0.000 2.042 176 L HA -0.234 4.105 4.340 -0.000 0.000 0.210 176 L C 2.497 179.372 176.870 0.007 0.000 1.076 176 L CA 0.939 55.745 54.840 -0.057 0.000 0.749 176 L CB -0.508 41.464 42.059 -0.145 0.000 0.893 176 L HN 0.216 nan 8.230 nan 0.000 0.432 177 L N -0.504 120.778 121.223 0.098 0.000 2.012 177 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 177 L C 2.417 179.338 176.870 0.086 0.000 1.073 177 L CA 1.426 56.383 54.840 0.196 0.000 0.748 177 L CB -0.531 41.645 42.059 0.194 0.000 0.891 177 L HN 0.365 nan 8.230 nan 0.000 0.431 178 D N 0.115 120.540 120.400 0.042 0.000 2.078 178 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 178 D C 2.289 178.581 176.300 -0.012 0.000 0.990 178 D CA 1.556 55.571 54.000 0.025 0.000 0.827 178 D CB 0.006 40.822 40.800 0.028 0.000 0.975 178 D HN 0.063 nan 8.370 nan 0.000 0.451 179 I N 0.810 121.360 120.570 -0.033 0.000 2.113 179 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 179 I C 1.200 177.192 176.117 -0.210 0.000 1.064 179 I CA 1.340 62.624 61.300 -0.027 0.000 1.320 179 I CB -1.414 36.579 38.000 -0.012 0.000 1.028 179 I HN 0.391 nan 8.210 nan 0.000 0.406 180 K N 0.400 120.445 120.400 -0.592 0.000 3.244 180 K HA -0.251 4.069 4.320 -0.000 0.000 0.270 180 K C 0.740 176.370 176.600 -1.616 0.000 1.016 180 K CA 0.750 56.289 56.287 -1.247 0.000 0.754 180 K CB -2.043 30.139 32.500 -0.530 0.000 1.326 180 K HN 0.918 nan 8.250 nan 0.000 0.465 181 W N 0.328 120.553 121.300 -1.791 0.000 2.350 181 W HA -0.241 4.419 4.660 0.000 0.000 0.289 181 W C 1.214 176.918 176.519 -1.357 0.000 1.215 181 W CA 1.486 57.457 57.345 -2.289 0.000 1.236 181 W CB -1.309 27.044 29.460 -1.845 0.000 1.130 181 W HN 0.542 nan 8.180 nan 0.000 0.541 182 W N 1.786 122.340 121.300 -1.243 0.000 2.538 182 W HA -0.018 4.642 4.660 -0.000 0.000 0.254 182 W C 1.036 177.456 176.519 -0.165 0.000 1.249 182 W CA 0.933 57.798 57.345 -0.799 0.000 1.253 182 W CB -1.838 27.085 29.460 -0.895 0.000 1.130 182 W HN -0.218 nan 8.180 nan 0.000 0.618 183 N N -0.482 118.095 118.700 -0.205 0.000 2.276 183 N HA 0.009 4.749 4.740 -0.000 0.000 0.212 183 N C -0.498 175.166 175.510 0.257 0.000 1.127 183 N CA 0.012 53.123 53.050 0.101 0.000 0.834 183 N CB -0.244 38.288 38.487 0.076 0.000 1.014 183 N HN 0.019 nan 8.380 nan 0.000 0.491 184 W N 1.446 122.810 121.300 0.106 0.000 2.332 184 W HA 0.429 5.089 4.660 -0.000 0.000 0.351 184 W C -1.758 174.842 176.519 0.135 0.000 1.195 184 W CA -2.373 55.031 57.345 0.097 0.000 1.334 184 W CB -0.948 28.567 29.460 0.092 0.000 1.206 184 W HN -0.094 nan 8.180 nan 0.000 0.637 185 P HA 0.083 nan 4.420 nan 0.000 0.272 185 P C 1.014 178.471 177.300 0.261 0.000 1.254 185 P CA -0.122 63.117 63.100 0.231 0.000 0.795 185 P CB 0.903 32.685 31.700 0.136 0.000 1.022 186 I N 0.172 120.873 120.570 0.218 0.000 2.406 186 I HA -0.163 4.007 4.170 -0.000 0.000 0.249 186 I C 1.290 177.491 176.117 0.140 0.000 1.122 186 I CA 1.234 62.657 61.300 0.204 0.000 1.431 186 I CB -0.128 37.996 38.000 0.208 0.000 1.087 186 I HN 0.220 nan 8.210 nan 0.000 0.424 187 D N 0.918 121.382 120.400 0.107 0.000 2.149 187 D HA -0.244 4.396 4.640 -0.000 0.000 0.194 187 D C 2.184 178.516 176.300 0.053 0.000 1.001 187 D CA 1.786 55.825 54.000 0.065 0.000 0.849 187 D CB -0.159 40.667 40.800 0.044 0.000 0.939 187 D HN 0.437 nan 8.370 nan 0.000 0.449 188 I N 0.814 121.426 120.570 0.070 0.000 2.193 188 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 188 I C 2.595 178.800 176.117 0.148 0.000 1.084 188 I CA 0.492 61.821 61.300 0.049 0.000 1.365 188 I CB -0.074 37.902 38.000 -0.039 0.000 1.064 188 I HN -0.079 nan 8.210 nan 0.000 0.410 189 I N 0.910 121.632 120.570 0.254 0.000 2.151 189 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 189 I C 2.129 178.266 176.117 0.033 0.000 1.080 189 I CA 1.453 62.871 61.300 0.197 0.000 1.339 189 I CB -0.699 37.407 38.000 0.177 0.000 1.039 189 I HN 0.342 nan 8.210 nan 0.000 0.409 190 N N 0.752 119.475 118.700 0.038 0.000 2.289 190 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 190 N C 1.618 177.120 175.510 -0.013 0.000 1.016 190 N CA 1.146 54.196 53.050 -0.000 0.000 0.872 190 N CB -0.094 38.407 38.487 0.023 0.000 0.973 190 N HN 0.464 nan 8.380 nan 0.000 0.433 191 E N -0.428 119.772 120.200 -0.001 0.000 2.385 191 E HA 0.101 4.451 4.350 -0.000 0.000 0.194 191 E C 0.106 176.689 176.600 -0.028 0.000 1.013 191 E CA 0.270 56.661 56.400 -0.015 0.000 0.866 191 E CB 0.194 29.885 29.700 -0.015 0.000 0.832 191 E HN 0.367 nan 8.360 nan 0.000 0.500 192 N N 0.568 119.253 118.700 -0.024 0.000 2.282 192 N HA 0.163 4.903 4.740 -0.000 0.000 0.240 192 N C 1.309 176.739 175.510 -0.133 0.000 1.182 192 N CA 0.015 53.037 53.050 -0.046 0.000 0.874 192 N CB 0.793 39.300 38.487 0.033 0.000 1.126 192 N HN 0.131 nan 8.380 nan 0.000 0.516 193 I N 0.753 121.234 120.570 -0.148 0.000 2.315 193 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 193 I C 1.416 177.408 176.117 -0.209 0.000 1.125 193 I CA 1.414 62.581 61.300 -0.222 0.000 1.392 193 I CB 0.021 37.923 38.000 -0.162 0.000 1.065 193 I HN -0.037 nan 8.210 nan 0.000 0.424 194 D N 0.766 121.080 120.400 -0.143 0.000 2.269 194 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 194 D C 1.999 178.220 176.300 -0.131 0.000 0.963 194 D CA 1.003 54.931 54.000 -0.120 0.000 0.864 194 D CB 0.060 40.810 40.800 -0.083 0.000 0.936 194 D HN 0.354 nan 8.370 nan 0.000 0.505 195 K N -0.353 119.959 120.400 -0.146 0.000 2.379 195 K HA 0.176 4.496 4.320 -0.000 0.000 0.194 195 K C 1.816 178.287 176.600 -0.214 0.000 1.031 195 K CA 0.031 56.233 56.287 -0.141 0.000 1.037 195 K CB 0.775 33.217 32.500 -0.096 0.000 0.824 195 K HN 0.108 nan 8.250 nan 0.000 0.516 196 I N 0.804 121.175 120.570 -0.331 0.000 2.480 196 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 196 I C 1.684 177.602 176.117 -0.332 0.000 1.124 196 I CA 0.884 61.858 61.300 -0.544 0.000 1.444 196 I CB 0.134 37.536 38.000 -0.996 0.000 1.098 196 I HN 0.040 nan 8.210 nan 0.000 0.428 197 L N 0.850 121.925 121.223 -0.246 0.000 2.551 197 L HA -0.098 4.242 4.340 -0.000 0.000 0.228 197 L C 1.109 177.933 176.870 -0.077 0.000 1.153 197 L CA 0.634 55.392 54.840 -0.137 0.000 0.851 197 L CB -0.368 41.617 42.059 -0.123 0.000 0.959 197 L HN 0.445 nan 8.230 nan 0.000 0.451 198 D N -3.822 116.521 120.400 -0.095 0.000 2.525 198 D HA -0.037 4.603 4.640 -0.000 0.000 0.231 198 D C 0.569 176.805 176.300 -0.107 0.000 1.216 198 D CA -0.138 53.819 54.000 -0.072 0.000 0.813 198 D CB -0.041 40.717 40.800 -0.070 0.000 1.108 198 D HN -0.062 nan 8.370 nan 0.000 0.524 199 N N -0.097 118.521 118.700 -0.136 0.000 2.878 199 N HA -0.197 4.543 4.740 -0.000 0.000 0.247 199 N C 0.910 176.320 175.510 -0.167 0.000 1.021 199 N CA 1.197 54.133 53.050 -0.188 0.000 0.873 199 N CB -1.729 36.557 38.487 -0.334 0.000 1.128 199 N HN 0.405 nan 8.380 nan 0.000 0.571 200 S N -1.551 114.073 115.700 -0.127 0.000 2.489 200 S HA 0.027 4.497 4.470 -0.000 0.000 0.228 200 S C 2.020 176.574 174.600 -0.077 0.000 0.995 200 S CA 0.726 58.867 58.200 -0.098 0.000 0.934 200 S CB -0.249 62.905 63.200 -0.078 0.000 0.771 200 S HN 0.311 nan 8.310 nan 0.000 0.522 201 I N 1.992 122.512 120.570 -0.082 0.000 2.462 201 I HA -0.199 3.971 4.170 -0.000 0.000 0.259 201 I C 2.001 178.122 176.117 0.006 0.000 1.156 201 I CA 1.134 62.417 61.300 -0.029 0.000 1.417 201 I CB -1.269 36.698 38.000 -0.055 0.000 1.088 201 I HN 0.565 nan 8.210 nan 0.000 0.442 202 I N -0.335 120.213 120.570 -0.036 0.000 2.090 202 I HA -0.284 3.886 4.170 -0.000 0.000 0.236 202 I C 2.773 178.877 176.117 -0.022 0.000 1.064 202 I CA 2.140 63.422 61.300 -0.030 0.000 1.324 202 I CB -0.687 37.269 38.000 -0.074 0.000 1.044 202 I HN 0.156 nan 8.210 nan 0.000 0.399 203 R N 0.492 120.969 120.500 -0.039 0.000 2.139 203 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 203 R C 2.244 178.530 176.300 -0.023 0.000 1.145 203 R CA 1.271 57.352 56.100 -0.033 0.000 0.976 203 R CB -0.178 30.098 30.300 -0.040 0.000 0.866 203 R HN 0.389 nan 8.270 nan 0.000 0.449 204 E N 0.230 120.419 120.200 -0.018 0.000 2.006 204 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 204 E C 1.230 177.823 176.600 -0.012 0.000 0.993 204 E CA 1.560 57.950 56.400 -0.017 0.000 0.808 204 E CB -0.516 29.177 29.700 -0.012 0.000 0.764 204 E HN 0.301 nan 8.360 nan 0.000 0.449 205 V N 1.772 121.695 119.914 0.015 0.000 2.008 205 V HA 0.491 4.611 4.120 -0.000 0.000 0.262 205 V C 0.507 176.613 176.094 0.020 0.000 1.580 205 V CA 0.746 63.059 62.300 0.021 0.000 1.515 205 V CB -1.122 30.755 31.823 0.090 0.000 1.474 205 V HN 0.175 nan 8.190 nan 0.000 0.504 206 I N 0.000 120.570 120.570 -0.000 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 206 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494