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 1kk5_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 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 G N 3.821 112.668 108.800 0.078 0.000 2.479 2 G HA2 0.066 4.026 3.960 -0.000 0.000 0.686 2 G HA3 0.066 4.026 3.960 -0.000 0.000 0.686 2 G C -3.196 171.807 174.900 0.172 0.000 1.295 2 G CA -0.880 44.280 45.100 0.101 0.000 0.922 2 G HN 0.556 nan 8.290 nan 0.000 0.582 3 P HA 0.269 nan 4.420 nan 0.000 0.272 3 P C -0.530 176.992 177.300 0.370 0.000 1.254 3 P CA -0.560 62.732 63.100 0.319 0.000 0.795 3 P CB 0.482 32.443 31.700 0.434 0.000 1.022 4 N N 1.344 120.235 118.700 0.318 0.000 2.462 4 N HA 0.117 4.857 4.740 -0.000 0.000 0.242 4 N C -1.674 173.944 175.510 0.181 0.000 1.010 4 N CA -2.166 51.009 53.050 0.208 0.000 0.939 4 N CB 0.643 39.218 38.487 0.148 0.000 1.127 4 N HN 0.135 nan 8.380 nan 0.000 0.509 5 P HA -0.089 nan 4.420 nan 0.000 0.234 5 P C 0.903 177.998 177.300 -0.341 0.000 1.162 5 P CA 0.877 63.554 63.100 -0.706 0.000 0.759 5 P CB 0.308 31.286 31.700 -1.204 0.000 0.813 6 M N -1.516 118.030 119.600 -0.090 0.000 2.371 6 M HA 0.121 4.601 4.480 -0.000 0.000 0.246 6 M C 0.728 177.062 176.300 0.056 0.000 1.103 6 M CA 0.079 55.361 55.300 -0.032 0.000 1.010 6 M CB -0.085 32.498 32.600 -0.028 0.000 1.457 6 M HN -0.103 nan 8.290 nan 0.000 0.486 7 K N 0.852 121.344 120.400 0.154 0.000 2.258 7 K HA 0.231 4.551 4.320 -0.000 0.000 0.284 7 K C 1.075 177.754 176.600 0.133 0.000 1.051 7 K CA -0.191 56.184 56.287 0.146 0.000 0.923 7 K CB 1.604 34.204 32.500 0.167 0.000 1.046 7 K HN 0.102 nan 8.250 nan 0.000 0.474 8 M N 2.070 121.675 119.600 0.008 0.000 2.080 8 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 8 M C -0.157 175.912 176.300 -0.384 0.000 1.068 8 M CA 1.877 57.059 55.300 -0.196 0.000 1.109 8 M CB 0.136 32.550 32.600 -0.309 0.000 1.342 8 M HN 0.510 nan 8.290 nan 0.000 0.405 9 Y N -0.564 119.739 120.300 0.006 0.000 2.575 9 Y HA 0.229 4.779 4.550 -0.000 0.000 0.326 9 Y C -1.650 174.182 175.900 -0.114 0.000 0.979 9 Y CA -2.135 55.924 58.100 -0.069 0.000 1.286 9 Y CB 0.307 38.747 38.460 -0.033 0.000 1.093 9 Y HN 0.132 nan 8.280 nan 0.000 0.501 10 P HA -0.139 nan 4.420 nan 0.000 0.216 10 P C 0.240 177.498 177.300 -0.071 0.000 1.153 10 P CA 1.225 64.216 63.100 -0.181 0.000 0.848 10 P CB 0.817 32.128 31.700 -0.648 0.000 0.787 11 I N 0.789 121.307 120.570 -0.087 0.000 2.474 11 I HA 0.073 4.243 4.170 -0.000 0.000 0.287 11 I C 1.194 177.303 176.117 -0.013 0.000 1.048 11 I CA -0.328 60.945 61.300 -0.046 0.000 1.383 11 I CB 0.423 38.386 38.000 -0.061 0.000 1.412 11 I HN -0.127 nan 8.210 nan 0.000 0.531 12 E N 4.160 124.354 120.200 -0.010 0.000 2.366 12 E HA 0.153 4.503 4.350 -0.000 0.000 0.266 12 E C 0.819 177.400 176.600 -0.031 0.000 1.051 12 E CA 0.524 56.918 56.400 -0.010 0.000 0.884 12 E CB 0.935 30.634 29.700 -0.003 0.000 1.006 12 E HN 0.910 nan 8.360 nan 0.000 0.417 13 G N 3.501 112.274 108.800 -0.046 0.000 2.283 13 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.280 13 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.280 13 G C 0.006 174.858 174.900 -0.080 0.000 1.029 13 G CA 0.618 45.681 45.100 -0.062 0.000 0.840 13 G HN 0.474 nan 8.290 nan 0.000 0.505 14 N N -0.381 118.257 118.700 -0.103 0.000 2.533 14 N HA 0.260 5.000 4.740 -0.000 0.000 0.289 14 N C 0.396 175.795 175.510 -0.184 0.000 1.103 14 N CA -0.656 52.331 53.050 -0.103 0.000 0.877 14 N CB 0.820 39.276 38.487 -0.051 0.000 1.419 14 N HN 0.209 nan 8.380 nan 0.000 0.517 15 K N 1.235 121.475 120.400 -0.268 0.000 2.498 15 K HA 0.121 4.441 4.320 -0.000 0.000 0.207 15 K C 0.774 177.353 176.600 -0.036 0.000 1.033 15 K CA -0.095 55.892 56.287 -0.501 0.000 1.138 15 K CB 0.610 32.743 32.500 -0.611 0.000 0.860 15 K HN 0.358 nan 8.250 nan 0.000 0.490 16 S N -0.095 115.625 115.700 0.034 0.000 2.545 16 S HA 0.091 4.561 4.470 -0.000 0.000 0.232 16 S C 0.592 175.239 174.600 0.078 0.000 1.070 16 S CA -0.100 58.132 58.200 0.053 0.000 0.923 16 S CB 0.529 63.727 63.200 -0.003 0.000 0.806 16 S HN -0.017 nan 8.310 nan 0.000 0.506 17 V N 4.666 124.635 119.914 0.091 0.000 2.385 17 V HA 0.423 4.543 4.120 -0.000 0.000 0.269 17 V C -0.241 175.907 176.094 0.090 0.000 1.043 17 V CA -0.417 61.933 62.300 0.083 0.000 0.906 17 V CB 0.909 32.745 31.823 0.022 0.000 0.995 17 V HN 0.608 nan 8.190 nan 0.000 0.467 18 Q N 4.744 124.588 119.800 0.074 0.000 2.416 18 Q HA 0.592 4.932 4.340 -0.000 0.000 0.279 18 Q C -1.403 174.624 176.000 0.045 0.000 1.101 18 Q CA -0.829 54.950 55.803 -0.040 0.000 0.830 18 Q CB 2.472 31.168 28.738 -0.070 0.000 1.402 18 Q HN 0.507 nan 8.270 nan 0.000 0.445 19 F N 1.256 121.193 119.950 -0.022 0.000 2.405 19 F HA 0.309 4.836 4.527 -0.000 0.000 0.355 19 F C 1.337 177.103 175.800 -0.058 0.000 1.121 19 F CA -0.905 57.084 58.000 -0.018 0.000 1.112 19 F CB 1.156 40.123 39.000 -0.054 0.000 1.126 19 F HN 0.541 nan 8.300 nan 0.000 0.481 20 I N 2.829 123.488 120.570 0.149 0.000 2.142 20 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 20 I C 2.518 178.644 176.117 0.015 0.000 1.078 20 I CA 1.235 62.556 61.300 0.035 0.000 1.343 20 I CB -0.347 37.610 38.000 -0.073 0.000 1.046 20 I HN 0.642 nan 8.210 nan 0.000 0.405 21 K N 0.982 121.353 120.400 -0.048 0.000 2.052 21 K HA -0.226 4.094 4.320 -0.000 0.000 0.215 21 K C -0.498 176.072 176.600 -0.050 0.000 1.053 21 K CA 2.333 58.571 56.287 -0.081 0.000 0.934 21 K CB -0.990 31.405 32.500 -0.175 0.000 0.717 21 K HN 0.206 nan 8.250 nan 0.000 0.450 22 P HA -0.129 nan 4.420 nan 0.000 0.217 22 P C 1.254 178.545 177.300 -0.014 0.000 1.150 22 P CA 1.269 64.354 63.100 -0.024 0.000 0.832 22 P CB 0.028 31.724 31.700 -0.008 0.000 0.787 23 I N -1.276 119.293 120.570 -0.002 0.000 2.252 23 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 23 I C 1.987 178.111 176.117 0.012 0.000 1.102 23 I CA 1.316 62.620 61.300 0.006 0.000 1.385 23 I CB -0.391 37.628 38.000 0.031 0.000 1.064 23 I HN -0.132 nan 8.210 nan 0.000 0.414 24 L N -0.253 120.983 121.223 0.022 0.000 2.509 24 L HA 0.005 4.345 4.340 -0.000 0.000 0.222 24 L C 2.198 179.067 176.870 -0.002 0.000 1.123 24 L CA 0.259 55.108 54.840 0.016 0.000 0.856 24 L CB -0.476 41.608 42.059 0.042 0.000 0.985 24 L HN 0.197 nan 8.230 nan 0.000 0.456 25 E N 1.975 122.168 120.200 -0.012 0.000 2.160 25 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 25 E C 2.379 178.969 176.600 -0.016 0.000 0.991 25 E CA 2.156 58.544 56.400 -0.019 0.000 0.810 25 E CB 0.092 29.775 29.700 -0.027 0.000 0.742 25 E HN 0.397 nan 8.360 nan 0.000 0.466 26 K N 0.461 120.853 120.400 -0.014 0.000 2.283 26 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 26 K C 0.944 177.532 176.600 -0.020 0.000 1.048 26 K CA 1.214 57.491 56.287 -0.015 0.000 0.948 26 K CB -0.812 31.680 32.500 -0.013 0.000 0.742 26 K HN 0.164 nan 8.250 nan 0.000 0.458 27 L N 0.923 122.133 121.223 -0.021 0.000 2.418 27 L HA 0.281 4.621 4.340 -0.000 0.000 0.265 27 L C 0.483 177.331 176.870 -0.036 0.000 1.143 27 L CA -0.621 54.199 54.840 -0.032 0.000 0.809 27 L CB 1.461 43.504 42.059 -0.027 0.000 1.124 27 L HN 0.395 nan 8.230 nan 0.000 0.456 28 E N 2.023 122.186 120.200 -0.063 0.000 2.249 28 E HA 0.090 4.440 4.350 -0.000 0.000 0.280 28 E C -0.290 176.257 176.600 -0.089 0.000 1.016 28 E CA -0.355 56.004 56.400 -0.069 0.000 0.830 28 E CB 0.551 30.202 29.700 -0.082 0.000 1.081 28 E HN 0.564 nan 8.360 nan 0.000 0.395 29 N N 1.289 119.964 118.700 -0.041 0.000 2.776 29 N HA -0.149 4.591 4.740 -0.000 0.000 0.250 29 N C -1.615 173.946 175.510 0.086 0.000 1.112 29 N CA 0.803 53.854 53.050 0.001 0.000 0.733 29 N CB -1.025 37.431 38.487 -0.052 0.000 1.097 29 N HN 0.168 nan 8.380 nan 0.000 0.558 30 V N 0.273 120.217 119.914 0.050 0.000 2.525 30 V HA 0.376 4.496 4.120 -0.000 0.000 0.299 30 V C -0.046 176.060 176.094 0.019 0.000 1.034 30 V CA -0.707 61.629 62.300 0.060 0.000 0.863 30 V CB 2.264 34.129 31.823 0.069 0.000 0.999 30 V HN 0.050 nan 8.190 nan 0.000 0.423 31 E N 3.357 123.562 120.200 0.008 0.000 2.176 31 E HA 0.746 5.096 4.350 -0.000 0.000 0.267 31 E C -1.245 175.340 176.600 -0.025 0.000 0.893 31 E CA -0.587 55.806 56.400 -0.012 0.000 0.761 31 E CB 2.770 32.461 29.700 -0.015 0.000 1.133 31 E HN 0.441 nan 8.360 nan 0.000 0.409 32 V N 1.686 121.576 119.914 -0.040 0.000 2.823 32 V HA 0.610 4.730 4.120 -0.000 0.000 0.312 32 V C 0.474 176.508 176.094 -0.100 0.000 1.072 32 V CA -0.915 61.349 62.300 -0.061 0.000 0.937 32 V CB 2.175 33.969 31.823 -0.049 0.000 1.013 32 V HN 0.794 nan 8.190 nan 0.000 0.430 33 G N 1.065 109.788 108.800 -0.128 0.000 2.507 33 G HA2 0.408 4.367 3.960 -0.000 0.000 0.271 33 G HA3 0.408 4.367 3.960 -0.000 0.000 0.271 33 G C 0.642 175.386 174.900 -0.260 0.000 1.189 33 G CA -0.200 44.799 45.100 -0.168 0.000 0.859 33 G HN 0.722 nan 8.290 nan 0.000 0.542 34 E N 0.909 120.920 120.200 -0.316 0.000 2.045 34 E HA -0.232 4.117 4.350 -0.000 0.000 0.212 34 E C 1.230 177.322 176.600 -0.846 0.000 1.039 34 E CA 1.780 57.847 56.400 -0.555 0.000 0.860 34 E CB -0.470 28.902 29.700 -0.546 0.000 0.776 34 E HN 0.675 nan 8.360 nan 0.000 0.467 35 Y N 1.202 121.075 120.300 -0.711 0.000 2.583 35 Y HA 0.190 4.740 4.550 -0.000 0.000 0.294 35 Y C 0.384 176.092 175.900 -0.320 0.000 1.170 35 Y CA -0.221 57.439 58.100 -0.733 0.000 1.265 35 Y CB 0.246 38.229 38.460 -0.795 0.000 1.119 35 Y HN -0.208 nan 8.280 nan 0.000 0.522 36 S N 1.315 116.931 115.700 -0.140 0.000 2.528 36 S HA 0.264 4.734 4.470 -0.000 0.000 0.277 36 S C -0.533 174.210 174.600 0.238 0.000 1.297 36 S CA -0.580 57.655 58.200 0.058 0.000 1.052 36 S CB -0.149 63.009 63.200 -0.069 0.000 0.917 36 S HN 0.470 nan 8.310 nan 0.000 0.492 37 Y N 1.087 121.465 120.300 0.130 0.000 2.598 37 Y HA 0.773 5.323 4.550 -0.000 0.000 0.340 37 Y C -1.210 174.723 175.900 0.057 0.000 1.038 37 Y CA -1.713 56.481 58.100 0.157 0.000 1.100 37 Y CB 1.007 39.583 38.460 0.193 0.000 1.281 37 Y HN 0.541 nan 8.280 nan 0.000 0.488 38 Y N 2.049 122.163 120.300 -0.310 0.000 2.346 38 Y HA 0.366 4.916 4.550 -0.000 0.000 0.332 38 Y C -1.522 174.292 175.900 -0.143 0.000 0.985 38 Y CA -1.696 56.148 58.100 -0.428 0.000 1.112 38 Y CB 1.556 39.739 38.460 -0.462 0.000 1.170 38 Y HN 0.827 nan 8.280 nan 0.000 0.447 39 D N 4.231 124.256 120.400 -0.624 0.000 2.411 39 D HA 0.161 4.801 4.640 -0.000 0.000 0.225 39 D C -0.330 175.497 176.300 -0.789 0.000 1.156 39 D CA 0.344 54.084 54.000 -0.433 0.000 0.874 39 D CB 0.887 41.606 40.800 -0.135 0.000 1.034 39 D HN 0.501 nan 8.370 nan 0.000 0.502 40 S N 3.226 118.563 115.700 -0.606 0.000 2.558 40 S HA -0.063 4.407 4.470 -0.000 0.000 0.293 40 S C 1.235 175.717 174.600 -0.197 0.000 1.292 40 S CA 0.018 57.980 58.200 -0.397 0.000 1.063 40 S CB 0.713 63.882 63.200 -0.053 0.000 0.831 40 S HN 0.570 nan 8.310 nan 0.000 0.499 41 K N 3.154 123.505 120.400 -0.083 0.000 2.020 41 K HA 0.163 4.482 4.320 -0.000 0.000 0.206 41 K C 0.751 177.359 176.600 0.014 0.000 1.038 41 K CA 0.957 57.239 56.287 -0.009 0.000 0.947 41 K CB 0.027 32.559 32.500 0.054 0.000 0.744 41 K HN 0.513 nan 8.250 nan 0.000 0.442 42 N N -0.849 117.876 118.700 0.042 0.000 2.235 42 N HA 0.169 4.909 4.740 -0.000 0.000 0.231 42 N C -0.405 175.133 175.510 0.045 0.000 1.177 42 N CA 0.732 53.804 53.050 0.037 0.000 0.874 42 N CB 1.605 40.115 38.487 0.039 0.000 1.097 42 N HN 0.477 nan 8.380 nan 0.000 0.518 43 G N 1.266 110.101 108.800 0.057 0.000 2.131 43 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.223 43 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.223 43 G C -0.101 174.872 174.900 0.122 0.000 0.990 43 G CA 0.028 45.174 45.100 0.078 0.000 0.671 43 G HN 0.431 nan 8.290 nan 0.000 0.521 44 E N 1.302 121.589 120.200 0.146 0.000 2.313 44 E HA 0.530 4.880 4.350 -0.000 0.000 0.272 44 E C 0.456 177.204 176.600 0.246 0.000 1.038 44 E CA 0.201 56.700 56.400 0.165 0.000 0.863 44 E CB 0.804 30.589 29.700 0.143 0.000 1.060 44 E HN 0.554 nan 8.360 nan 0.000 0.402 45 T N 0.291 114.958 114.554 0.188 0.000 2.910 45 T HA 0.164 4.514 4.350 -0.000 0.000 0.293 45 T C 0.734 175.545 174.700 0.186 0.000 1.015 45 T CA -0.736 61.484 62.100 0.201 0.000 1.094 45 T CB 0.386 69.321 68.868 0.112 0.000 0.968 45 T HN 0.442 nan 8.240 nan 0.000 0.521 46 F N 2.067 122.012 119.950 -0.009 0.000 2.307 46 F HA -0.068 4.459 4.527 -0.000 0.000 0.301 46 F C 1.799 177.480 175.800 -0.199 0.000 1.076 46 F CA 1.432 59.265 58.000 -0.279 0.000 1.383 46 F CB -0.733 38.046 39.000 -0.368 0.000 1.055 46 F HN 0.843 nan 8.300 nan 0.000 0.526 47 D N -1.116 119.219 120.400 -0.109 0.000 2.263 47 D HA -0.186 4.454 4.640 -0.000 0.000 0.208 47 D C 1.576 177.738 176.300 -0.231 0.000 0.971 47 D CA 0.941 54.833 54.000 -0.180 0.000 0.867 47 D CB -0.410 40.349 40.800 -0.069 0.000 0.929 47 D HN 0.109 nan 8.370 nan 0.000 0.492 48 K N -0.165 120.124 120.400 -0.186 0.000 2.418 48 K HA 0.037 4.357 4.320 -0.000 0.000 0.195 48 K C 1.401 177.854 176.600 -0.245 0.000 1.035 48 K CA 0.378 56.566 56.287 -0.165 0.000 1.003 48 K CB 0.183 32.640 32.500 -0.072 0.000 0.793 48 K HN 0.295 nan 8.250 nan 0.000 0.494 49 Q N 0.099 119.649 119.800 -0.417 0.000 2.360 49 Q HA 0.210 4.550 4.340 -0.000 0.000 0.202 49 Q C 0.350 176.027 176.000 -0.539 0.000 0.915 49 Q CA 0.155 55.663 55.803 -0.492 0.000 0.943 49 Q CB 0.400 28.708 28.738 -0.717 0.000 1.064 49 Q HN 0.283 nan 8.270 nan 0.000 0.511 50 I N 2.060 122.326 120.570 -0.507 0.000 2.307 50 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 50 I C -0.475 175.452 176.117 -0.317 0.000 1.021 50 I CA -0.391 60.664 61.300 -0.407 0.000 1.224 50 I CB 0.740 38.518 38.000 -0.370 0.000 1.376 50 I HN -0.160 nan 8.210 nan 0.000 0.470 51 L N 6.399 127.444 121.223 -0.297 0.000 2.331 51 L HA 0.484 4.824 4.340 -0.000 0.000 0.275 51 L C -0.647 176.050 176.870 -0.288 0.000 1.022 51 L CA -1.016 53.577 54.840 -0.412 0.000 0.812 51 L CB 0.530 42.275 42.059 -0.524 0.000 1.257 51 L HN 0.512 nan 8.230 nan 0.000 0.435 52 Y N 0.572 120.715 120.300 -0.262 0.000 3.057 52 Y HA -0.275 4.275 4.550 -0.000 0.000 0.192 52 Y C 0.187 175.704 175.900 -0.638 0.000 1.448 52 Y CA 0.337 58.150 58.100 -0.478 0.000 1.065 52 Y CB -2.074 36.279 38.460 -0.178 0.000 1.369 52 Y HN 0.612 nan 8.280 nan 0.000 0.460 53 H N 0.904 119.551 119.070 -0.706 0.000 2.725 53 H HA 0.411 4.967 4.556 -0.000 0.000 0.283 53 H C -0.870 174.167 175.328 -0.486 0.000 1.110 53 H CA -0.860 54.903 56.048 -0.474 0.000 1.289 53 H CB 0.388 29.992 29.762 -0.263 0.000 1.400 53 H HN 0.305 nan 8.280 nan 0.000 0.493 54 Y N 5.166 125.502 120.300 0.060 0.000 2.331 54 Y HA 0.206 4.756 4.550 -0.000 0.000 0.338 54 Y C -1.678 174.164 175.900 -0.096 0.000 0.992 54 Y CA -2.495 55.584 58.100 -0.036 0.000 1.121 54 Y CB 1.147 39.615 38.460 0.014 0.000 1.184 54 Y HN 0.602 nan 8.280 nan 0.000 0.469 55 P HA -0.264 nan 4.420 nan 0.000 0.216 55 P C 1.809 179.114 177.300 0.009 0.000 1.153 55 P CA 1.469 64.531 63.100 -0.065 0.000 0.858 55 P CB 0.303 31.968 31.700 -0.059 0.000 0.789 56 I N -0.932 119.666 120.570 0.046 0.000 2.185 56 I HA -0.275 3.895 4.170 -0.000 0.000 0.246 56 I C 1.810 177.958 176.117 0.051 0.000 1.088 56 I CA 1.677 63.000 61.300 0.039 0.000 1.347 56 I CB -0.303 37.715 38.000 0.029 0.000 1.041 56 I HN -0.131 nan 8.210 nan 0.000 0.415 57 L N 0.284 121.562 121.223 0.092 0.000 2.362 57 L HA -0.124 4.216 4.340 -0.000 0.000 0.219 57 L C 0.956 177.868 176.870 0.070 0.000 1.134 57 L CA 0.826 55.721 54.840 0.092 0.000 0.807 57 L CB -0.881 41.265 42.059 0.145 0.000 0.927 57 L HN 0.470 nan 8.230 nan 0.000 0.447 58 N N 0.991 119.726 118.700 0.058 0.000 2.735 58 N HA -0.161 4.578 4.740 -0.000 0.000 0.248 58 N C -0.615 174.935 175.510 0.066 0.000 1.083 58 N CA 0.850 53.926 53.050 0.044 0.000 0.703 58 N CB -0.865 37.639 38.487 0.028 0.000 1.005 58 N HN 0.548 nan 8.380 nan 0.000 0.550 59 D N -0.614 119.855 120.400 0.114 0.000 2.168 59 D HA 0.402 5.042 4.640 -0.000 0.000 0.246 59 D C 0.050 176.472 176.300 0.202 0.000 1.050 59 D CA -0.241 53.828 54.000 0.114 0.000 0.857 59 D CB 1.220 42.074 40.800 0.090 0.000 1.169 59 D HN 0.189 nan 8.370 nan 0.000 0.453 60 K N 0.484 120.950 120.400 0.109 0.000 2.185 60 K HA 0.593 4.913 4.320 -0.000 0.000 0.240 60 K C -0.818 175.795 176.600 0.023 0.000 0.983 60 K CA -1.151 55.206 56.287 0.116 0.000 0.873 60 K CB 1.684 34.220 32.500 0.060 0.000 1.118 60 K HN 0.313 nan 8.250 nan 0.000 0.441 61 L N 1.311 122.549 121.223 0.024 0.000 2.376 61 L HA 0.437 4.776 4.340 -0.000 0.000 0.275 61 L C -1.664 175.196 176.870 -0.017 0.000 0.987 61 L CA -0.219 54.592 54.840 -0.049 0.000 0.828 61 L CB 1.269 43.257 42.059 -0.119 0.000 1.249 61 L HN 0.422 nan 8.230 nan 0.000 0.409 62 K N 6.241 126.622 120.400 -0.032 0.000 2.376 62 K HA 0.699 5.019 4.320 -0.000 0.000 0.257 62 K C -1.267 175.304 176.600 -0.049 0.000 0.939 62 K CA -0.262 56.005 56.287 -0.033 0.000 0.809 62 K CB 1.983 34.463 32.500 -0.034 0.000 1.121 62 K HN 0.558 nan 8.250 nan 0.000 0.425 63 I N 2.081 122.620 120.570 -0.052 0.000 2.465 63 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 63 I C 0.743 176.798 176.117 -0.105 0.000 1.014 63 I CA -0.905 60.351 61.300 -0.074 0.000 1.093 63 I CB 2.011 39.978 38.000 -0.055 0.000 1.267 63 I HN 0.718 nan 8.210 nan 0.000 0.431 64 G N 5.430 114.142 108.800 -0.146 0.000 2.494 64 G HA2 0.348 4.308 3.960 -0.000 0.000 0.270 64 G HA3 0.348 4.308 3.960 -0.000 0.000 0.270 64 G C -0.238 174.550 174.900 -0.187 0.000 1.423 64 G CA -0.570 44.416 45.100 -0.189 0.000 1.055 64 G HN 0.561 nan 8.290 nan 0.000 0.536 65 K N -1.101 119.174 120.400 -0.209 0.000 2.095 65 K HA 0.379 4.699 4.320 -0.000 0.000 0.252 65 K C -0.722 175.831 176.600 -0.078 0.000 0.977 65 K CA -0.724 55.445 56.287 -0.198 0.000 0.900 65 K CB 1.153 33.580 32.500 -0.122 0.000 1.060 65 K HN 0.341 nan 8.250 nan 0.000 0.449 66 F N -0.820 119.176 119.950 0.077 0.000 3.027 66 F HA -0.259 4.268 4.527 -0.000 0.000 0.276 66 F C -0.096 175.763 175.800 0.099 0.000 0.967 66 F CA -0.139 57.953 58.000 0.153 0.000 0.929 66 F CB -1.687 37.444 39.000 0.219 0.000 0.873 66 F HN 0.388 nan 8.300 nan 0.000 0.787 67 C N 0.717 120.105 119.300 0.147 0.000 2.341 67 C HA 0.623 5.083 4.460 -0.000 0.000 0.338 67 C C 0.752 175.833 174.990 0.153 0.000 1.257 67 C CA -0.559 58.516 59.018 0.096 0.000 1.883 67 C CB 1.430 29.152 27.740 -0.029 0.000 2.334 67 C HN 0.449 nan 8.230 nan 0.000 0.524 68 S N 3.209 119.001 115.700 0.153 0.000 2.448 68 S HA 0.519 4.989 4.470 -0.000 0.000 0.320 68 S C -0.470 174.086 174.600 -0.073 0.000 1.071 68 S CA -0.189 58.035 58.200 0.041 0.000 1.113 68 S CB 0.103 63.431 63.200 0.214 0.000 0.972 68 S HN 0.539 nan 8.310 nan 0.000 0.465 69 I N 3.119 123.449 120.570 -0.399 0.000 2.354 69 I HA 0.369 4.538 4.170 -0.000 0.000 0.286 69 I C 1.041 177.122 176.117 -0.059 0.000 1.007 69 I CA -0.535 60.676 61.300 -0.148 0.000 1.167 69 I CB 1.201 39.071 38.000 -0.216 0.000 1.320 69 I HN 0.647 nan 8.210 nan 0.000 0.458 70 G N 7.210 116.051 108.800 0.068 0.000 2.606 70 G HA2 0.326 4.286 3.960 -0.000 0.000 0.252 70 G HA3 0.326 4.286 3.960 -0.000 0.000 0.252 70 G C -2.506 172.463 174.900 0.115 0.000 1.206 70 G CA -0.921 44.217 45.100 0.064 0.000 0.861 70 G HN 0.311 nan 8.290 nan 0.000 0.561 71 P HA 0.084 nan 4.420 nan 0.000 0.269 71 P C 1.000 178.417 177.300 0.196 0.000 1.217 71 P CA 1.219 64.343 63.100 0.039 0.000 0.783 71 P CB 0.680 32.353 31.700 -0.046 0.000 0.898 72 G N 0.280 109.243 108.800 0.272 0.000 2.196 72 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.268 72 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.268 72 G C 0.197 175.190 174.900 0.156 0.000 0.975 72 G CA 0.193 45.401 45.100 0.181 0.000 0.648 72 G HN 0.559 nan 8.290 nan 0.000 0.538 73 V N 1.379 121.433 119.914 0.233 0.000 2.694 73 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 73 V C 0.847 176.978 176.094 0.061 0.000 1.054 73 V CA 1.247 63.635 62.300 0.148 0.000 1.161 73 V CB 1.224 33.169 31.823 0.204 0.000 0.916 73 V HN 0.356 nan 8.190 nan 0.000 0.490 74 T N 6.647 121.202 114.554 0.001 0.000 2.809 74 T HA 0.590 4.940 4.350 -0.000 0.000 0.284 74 T C -0.355 174.294 174.700 -0.085 0.000 0.992 74 T CA -0.217 61.840 62.100 -0.071 0.000 0.957 74 T CB 1.019 69.857 68.868 -0.049 0.000 0.942 74 T HN 0.370 nan 8.240 nan 0.000 0.439 75 I N 4.276 124.752 120.570 -0.157 0.000 2.312 75 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 75 I C -0.252 175.783 176.117 -0.137 0.000 1.008 75 I CA -0.662 60.550 61.300 -0.146 0.000 1.226 75 I CB 0.860 38.742 38.000 -0.195 0.000 1.371 75 I HN 0.392 nan 8.210 nan 0.000 0.468 76 I N 7.069 127.592 120.570 -0.078 0.000 2.321 76 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 76 I C 0.303 176.387 176.117 -0.054 0.000 0.998 76 I CA -0.356 60.935 61.300 -0.015 0.000 1.227 76 I CB 1.256 39.272 38.000 0.027 0.000 1.368 76 I HN 0.513 nan 8.210 nan 0.000 0.466 77 M N 4.785 124.353 119.600 -0.053 0.000 2.416 77 M HA 0.283 4.763 4.480 -0.000 0.000 0.227 77 M C 1.200 177.482 176.300 -0.030 0.000 1.063 77 M CA -0.311 54.925 55.300 -0.107 0.000 1.192 77 M CB -0.005 32.454 32.600 -0.235 0.000 1.274 77 M HN 0.355 nan 8.290 nan 0.000 0.645 78 N N 0.333 119.029 118.700 -0.007 0.000 2.383 78 N HA 0.050 4.790 4.740 -0.000 0.000 0.192 78 N C 1.286 176.842 175.510 0.077 0.000 1.141 78 N CA 0.251 53.314 53.050 0.022 0.000 0.851 78 N CB 0.119 38.627 38.487 0.034 0.000 0.976 78 N HN 0.763 nan 8.380 nan 0.000 0.465 79 G N 0.650 109.524 108.800 0.123 0.000 2.443 79 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 79 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 79 G C 1.333 176.348 174.900 0.193 0.000 1.131 79 G CA 0.723 46.032 45.100 0.349 0.000 0.775 79 G HN 0.333 nan 8.290 nan 0.000 0.547 80 A N 0.179 122.895 122.820 -0.174 0.000 2.275 80 A HA 0.271 4.591 4.320 -0.000 0.000 0.212 80 A C 0.695 178.218 177.584 -0.101 0.000 1.201 80 A CA -0.409 51.418 52.037 -0.350 0.000 0.843 80 A CB -0.077 18.277 19.000 -1.077 0.000 0.873 80 A HN 0.255 nan 8.150 nan 0.000 0.492 81 N N 1.623 120.300 118.700 -0.038 0.000 2.458 81 N HA 0.062 4.802 4.740 -0.000 0.000 0.258 81 N C -0.440 175.151 175.510 0.135 0.000 1.219 81 N CA 0.616 53.673 53.050 0.013 0.000 0.902 81 N CB 0.015 38.506 38.487 0.007 0.000 1.076 81 N HN 0.494 nan 8.380 nan 0.000 0.455 82 H N 0.527 119.558 119.070 -0.066 0.000 2.472 82 H HA 0.186 4.742 4.556 -0.000 0.000 0.335 82 H C 0.472 175.784 175.328 -0.028 0.000 1.136 82 H CA -0.909 55.107 56.048 -0.053 0.000 1.264 82 H CB 1.711 31.439 29.762 -0.056 0.000 1.486 82 H HN 0.408 nan 8.280 nan 0.000 0.517 83 R N 3.218 123.758 120.500 0.067 0.000 2.585 83 R HA -0.019 4.321 4.340 -0.000 0.000 0.275 83 R C 0.470 176.810 176.300 0.066 0.000 1.018 83 R CA 0.301 56.428 56.100 0.046 0.000 1.072 83 R CB 0.349 30.663 30.300 0.024 0.000 0.953 83 R HN 0.743 nan 8.270 nan 0.000 0.419 84 M N 2.537 122.167 119.600 0.049 0.000 2.504 84 M HA 0.163 4.643 4.480 -0.000 0.000 0.370 84 M C -0.187 176.133 176.300 0.033 0.000 1.110 84 M CA -0.388 54.940 55.300 0.046 0.000 0.938 84 M CB 0.833 33.455 32.600 0.036 0.000 1.460 84 M HN 0.600 nan 8.290 nan 0.000 0.535 85 D N 1.095 121.512 120.400 0.029 0.000 2.347 85 D HA 0.111 4.751 4.640 -0.000 0.000 0.215 85 D C 0.913 177.226 176.300 0.021 0.000 0.976 85 D CA 1.041 55.053 54.000 0.020 0.000 0.884 85 D CB 0.387 41.196 40.800 0.015 0.000 0.915 85 D HN 0.469 nan 8.370 nan 0.000 0.526 86 G N 0.289 109.108 108.800 0.033 0.000 3.354 86 G HA2 0.266 4.226 3.960 -0.000 0.000 0.174 86 G HA3 0.266 4.226 3.960 -0.000 0.000 0.174 86 G C -0.992 173.944 174.900 0.061 0.000 1.140 86 G CA -0.125 44.996 45.100 0.036 0.000 0.897 86 G HN 0.182 nan 8.290 nan 0.000 0.685 87 S N 0.074 115.829 115.700 0.092 0.000 2.549 87 S HA 0.358 4.828 4.470 -0.000 0.000 0.279 87 S C 1.470 176.157 174.600 0.146 0.000 1.321 87 S CA 0.697 58.978 58.200 0.135 0.000 1.054 87 S CB 0.873 64.209 63.200 0.226 0.000 0.899 87 S HN 1.018 nan 8.310 nan 0.000 0.497 88 T N 2.706 117.343 114.554 0.138 0.000 3.169 88 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 88 T C 0.171 174.966 174.700 0.159 0.000 1.111 88 T CA -0.143 62.054 62.100 0.161 0.000 1.010 88 T CB -0.545 68.424 68.868 0.169 0.000 0.984 88 T HN 0.619 nan 8.240 nan 0.000 0.537 89 Y N 4.245 124.507 120.300 -0.063 0.000 2.393 89 Y HA 0.353 4.902 4.550 -0.000 0.000 0.338 89 Y C -2.260 173.410 175.900 -0.384 0.000 1.029 89 Y CA -2.966 54.962 58.100 -0.287 0.000 1.239 89 Y CB 1.176 39.262 38.460 -0.624 0.000 1.170 89 Y HN 0.060 nan 8.280 nan 0.000 0.515 90 P HA 0.055 nan 4.420 nan 0.000 0.238 90 P C 0.099 177.216 177.300 -0.304 0.000 1.794 90 P CA 0.247 63.067 63.100 -0.468 0.000 1.088 90 P CB -0.506 30.846 31.700 -0.581 0.000 1.923 91 F N 2.266 122.256 119.950 0.066 0.000 2.126 91 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 91 F C 2.322 178.387 175.800 0.442 0.000 1.096 91 F CA 2.230 60.429 58.000 0.332 0.000 1.255 91 F CB -1.520 37.379 39.000 -0.169 0.000 0.997 91 F HN 0.246 nan 8.300 nan 0.000 0.479 92 N N 1.024 119.955 118.700 0.385 0.000 2.334 92 N HA -0.236 4.504 4.740 -0.000 0.000 0.187 92 N C 1.512 177.079 175.510 0.094 0.000 1.016 92 N CA 1.316 54.518 53.050 0.252 0.000 0.879 92 N CB -0.686 37.875 38.487 0.122 0.000 0.965 92 N HN 0.382 nan 8.380 nan 0.000 0.438 93 L N -1.271 119.878 121.223 -0.123 0.000 2.465 93 L HA 0.222 4.562 4.340 -0.000 0.000 0.224 93 L C 0.368 176.977 176.870 -0.435 0.000 1.145 93 L CA 1.073 55.679 54.840 -0.390 0.000 0.834 93 L CB -0.257 41.389 42.059 -0.688 0.000 0.944 93 L HN 0.171 nan 8.230 nan 0.000 0.451 94 F N -0.030 120.017 119.950 0.162 0.000 2.668 94 F HA 0.477 5.004 4.527 -0.000 0.000 0.297 94 F C 1.804 177.627 175.800 0.039 0.000 1.124 94 F CA -0.034 58.028 58.000 0.102 0.000 1.353 94 F CB -0.793 38.288 39.000 0.135 0.000 0.992 94 F HN 0.153 nan 8.300 nan 0.000 0.524 95 G N 1.270 110.179 108.800 0.181 0.000 2.551 95 G HA2 -0.421 3.538 3.960 -0.000 0.000 0.383 95 G HA3 -0.421 3.538 3.960 -0.000 0.000 0.383 95 G C 0.768 175.692 174.900 0.041 0.000 1.370 95 G CA 0.494 45.660 45.100 0.110 0.000 0.940 95 G HN 0.535 nan 8.290 nan 0.000 0.524 96 N N 0.053 118.743 118.700 -0.017 0.000 2.714 96 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 96 N C 1.449 176.913 175.510 -0.077 0.000 1.117 96 N CA 2.504 55.500 53.050 -0.090 0.000 0.719 96 N CB -1.346 37.018 38.487 -0.205 0.000 1.081 96 N HN 2.423 nan 8.380 nan 0.000 0.557 97 G N -1.901 106.925 108.800 0.043 0.000 2.253 97 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.209 97 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.209 97 G C 0.373 175.481 174.900 0.347 0.000 0.997 97 G CA 0.256 45.437 45.100 0.135 0.000 0.640 97 G HN 0.271 nan 8.290 nan 0.000 0.496 98 W N 1.918 123.305 121.300 0.146 0.000 3.139 98 W HA 0.389 5.049 4.660 -0.000 0.000 0.260 98 W C 1.913 178.528 176.519 0.160 0.000 1.312 98 W CA 0.842 58.339 57.345 0.252 0.000 1.606 98 W CB -0.224 29.462 29.460 0.377 0.000 1.118 98 W HN 0.571 nan 8.180 nan 0.000 0.675 99 E N 0.937 121.299 120.200 0.270 0.000 2.209 99 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 99 E C 1.678 178.298 176.600 0.032 0.000 0.993 99 E CA 1.573 58.051 56.400 0.131 0.000 0.819 99 E CB -0.541 29.201 29.700 0.070 0.000 0.745 99 E HN 0.311 nan 8.360 nan 0.000 0.477 100 K N 0.225 120.581 120.400 -0.074 0.000 2.515 100 K HA -0.047 4.273 4.320 -0.000 0.000 0.196 100 K C 0.645 177.053 176.600 -0.321 0.000 1.038 100 K CA 0.900 57.056 56.287 -0.218 0.000 0.967 100 K CB -0.019 32.304 32.500 -0.295 0.000 0.780 100 K HN 0.238 nan 8.250 nan 0.000 0.483 101 H N 0.840 119.939 119.070 0.049 0.000 2.524 101 H HA 0.170 4.726 4.556 -0.000 0.000 0.299 101 H C -0.178 175.166 175.328 0.026 0.000 1.074 101 H CA -0.424 55.632 56.048 0.013 0.000 1.115 101 H CB -0.349 29.398 29.762 -0.024 0.000 1.522 101 H HN 0.218 nan 8.280 nan 0.000 0.543 102 M N 3.432 123.075 119.600 0.072 0.000 2.252 102 M HA 0.141 4.621 4.480 -0.000 0.000 0.348 102 M C -1.976 174.341 176.300 0.029 0.000 1.334 102 M CA -1.067 54.256 55.300 0.037 0.000 1.071 102 M CB 0.639 33.242 32.600 0.004 0.000 1.763 102 M HN -0.044 nan 8.290 nan 0.000 0.452 103 P HA 0.072 nan 4.420 nan 0.000 0.271 103 P C -1.458 175.844 177.300 0.002 0.000 1.233 103 P CA 0.039 63.145 63.100 0.011 0.000 0.789 103 P CB 0.426 32.123 31.700 -0.005 0.000 0.951 104 K N 0.906 121.309 120.400 0.005 0.000 2.159 104 K HA 0.228 4.548 4.320 -0.000 0.000 0.266 104 K C 1.441 178.042 176.600 0.002 0.000 0.975 104 K CA -0.744 55.544 56.287 0.002 0.000 0.865 104 K CB 1.094 33.597 32.500 0.004 0.000 1.087 104 K HN 0.374 nan 8.250 nan 0.000 0.446 105 L N 2.185 123.408 121.223 -0.000 0.000 2.030 105 L HA -0.296 4.044 4.340 -0.000 0.000 0.222 105 L C 1.484 178.359 176.870 0.008 0.000 1.082 105 L CA 2.215 57.058 54.840 0.004 0.000 0.785 105 L CB -0.305 41.756 42.059 0.004 0.000 0.895 105 L HN 0.840 nan 8.230 nan 0.000 0.439 106 D N -1.693 118.711 120.400 0.007 0.000 2.371 106 D HA -0.170 4.470 4.640 -0.000 0.000 0.234 106 D C 1.638 177.944 176.300 0.009 0.000 1.049 106 D CA 0.618 54.623 54.000 0.008 0.000 0.907 106 D CB -0.120 40.684 40.800 0.007 0.000 0.891 106 D HN 0.486 nan 8.370 nan 0.000 0.531 107 Q N -0.427 119.378 119.800 0.009 0.000 2.352 107 Q HA 0.245 4.585 4.340 -0.000 0.000 0.212 107 Q C 0.442 176.450 176.000 0.013 0.000 0.888 107 Q CA -0.096 55.713 55.803 0.011 0.000 0.934 107 Q CB 1.003 29.747 28.738 0.011 0.000 1.093 107 Q HN 0.335 nan 8.270 nan 0.000 0.523 108 L N 3.551 124.782 121.223 0.013 0.000 2.326 108 L HA 0.284 4.624 4.340 -0.000 0.000 0.278 108 L C -2.088 174.793 176.870 0.019 0.000 1.092 108 L CA -1.890 52.960 54.840 0.017 0.000 0.810 108 L CB 0.453 42.523 42.059 0.018 0.000 1.153 108 L HN -0.094 nan 8.230 nan 0.000 0.439 109 P HA 0.316 nan 4.420 nan 0.000 0.287 109 P C -0.781 176.528 177.300 0.015 0.000 1.294 109 P CA -0.037 63.072 63.100 0.015 0.000 0.776 109 P CB 0.879 32.586 31.700 0.013 0.000 0.889 110 I N 3.946 124.524 120.570 0.014 0.000 2.378 110 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 110 I C 1.220 177.340 176.117 0.005 0.000 0.992 110 I CA -0.711 60.597 61.300 0.014 0.000 1.154 110 I CB 2.161 40.174 38.000 0.022 0.000 1.315 110 I HN 0.209 nan 8.210 nan 0.000 0.448 111 K N 3.949 124.348 120.400 -0.002 0.000 2.426 111 K HA 0.334 4.654 4.320 -0.000 0.000 0.193 111 K C 0.717 177.311 176.600 -0.009 0.000 1.028 111 K CA 0.058 56.340 56.287 -0.008 0.000 1.047 111 K CB 0.396 32.886 32.500 -0.017 0.000 0.821 111 K HN 0.923 nan 8.250 nan 0.000 0.513 112 G N 1.228 110.025 108.800 -0.005 0.000 2.422 112 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.607 112 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.607 112 G C -1.746 173.147 174.900 -0.012 0.000 1.270 112 G CA -0.989 44.108 45.100 -0.005 0.000 0.992 112 G HN 0.061 nan 8.290 nan 0.000 0.499 113 D N 0.217 120.610 120.400 -0.012 0.000 2.329 113 D HA 0.557 5.197 4.640 -0.000 0.000 0.246 113 D C 0.348 176.624 176.300 -0.040 0.000 1.111 113 D CA 0.368 54.355 54.000 -0.022 0.000 0.941 113 D CB 1.174 41.967 40.800 -0.012 0.000 1.169 113 D HN 0.387 nan 8.370 nan 0.000 0.441 114 T N 1.242 115.759 114.554 -0.061 0.000 2.795 114 T HA 0.554 4.904 4.350 -0.000 0.000 0.282 114 T C 0.208 174.873 174.700 -0.059 0.000 0.980 114 T CA -0.384 61.675 62.100 -0.068 0.000 1.012 114 T CB 0.395 69.205 68.868 -0.097 0.000 0.936 114 T HN 0.146 nan 8.240 nan 0.000 0.457 115 I N 3.946 124.483 120.570 -0.054 0.000 2.499 115 I HA 0.489 4.659 4.170 -0.000 0.000 0.288 115 I C -0.730 175.347 176.117 -0.067 0.000 1.048 115 I CA -0.719 60.548 61.300 -0.055 0.000 1.062 115 I CB 1.940 39.912 38.000 -0.047 0.000 1.238 115 I HN 0.465 nan 8.210 nan 0.000 0.426 116 I N 4.709 125.233 120.570 -0.077 0.000 2.406 116 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 116 I C 0.972 177.008 176.117 -0.135 0.000 0.999 116 I CA -0.299 60.944 61.300 -0.096 0.000 1.124 116 I CB 1.825 39.776 38.000 -0.082 0.000 1.289 116 I HN 0.679 nan 8.210 nan 0.000 0.441 117 G N 5.461 114.158 108.800 -0.171 0.000 2.481 117 G HA2 0.151 4.111 3.960 -0.000 0.000 0.251 117 G HA3 0.151 4.111 3.960 -0.000 0.000 0.251 117 G C -0.121 174.561 174.900 -0.364 0.000 1.492 117 G CA -0.477 44.469 45.100 -0.256 0.000 1.060 117 G HN 0.641 nan 8.290 nan 0.000 0.553 118 N N -0.185 118.141 118.700 -0.622 0.000 2.430 118 N HA 0.276 5.016 4.740 -0.000 0.000 0.298 118 N C -0.715 174.336 175.510 -0.765 0.000 1.130 118 N CA -0.342 52.209 53.050 -0.830 0.000 0.894 118 N CB 1.832 39.324 38.487 -1.659 0.000 1.209 118 N HN 0.497 nan 8.380 nan 0.000 0.503 119 D N -0.163 119.994 120.400 -0.406 0.000 2.870 119 D HA -0.150 4.490 4.640 -0.000 0.000 0.228 119 D C -1.011 175.236 176.300 -0.088 0.000 1.147 119 D CA 0.542 54.468 54.000 -0.124 0.000 0.757 119 D CB -0.924 39.824 40.800 -0.087 0.000 1.091 119 D HN 0.204 nan 8.370 nan 0.000 0.429 120 V N 0.256 120.114 119.914 -0.094 0.000 2.644 120 V HA 0.483 4.603 4.120 -0.000 0.000 0.295 120 V C 0.360 176.538 176.094 0.141 0.000 1.053 120 V CA -0.560 61.721 62.300 -0.031 0.000 0.987 120 V CB 1.435 33.204 31.823 -0.089 0.000 1.006 120 V HN 0.300 nan 8.190 nan 0.000 0.472 121 W N 6.166 127.433 121.300 -0.055 0.000 2.362 121 W HA 0.724 5.383 4.660 -0.000 0.000 0.316 121 W C -1.173 175.324 176.519 -0.037 0.000 1.024 121 W CA -1.912 55.420 57.345 -0.020 0.000 1.270 121 W CB 0.860 30.327 29.460 0.012 0.000 1.273 121 W HN 0.410 nan 8.180 nan 0.000 0.424 122 I N 6.546 127.173 120.570 0.096 0.000 2.339 122 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 122 I C 1.254 177.253 176.117 -0.196 0.000 0.994 122 I CA -0.722 60.502 61.300 -0.126 0.000 1.191 122 I CB 1.135 39.113 38.000 -0.037 0.000 1.343 122 I HN 0.561 nan 8.210 nan 0.000 0.458 123 G N 4.864 113.436 108.800 -0.380 0.000 2.716 123 G HA2 0.166 4.126 3.960 -0.000 0.000 0.251 123 G HA3 0.166 4.126 3.960 -0.000 0.000 0.251 123 G C -0.173 174.682 174.900 -0.074 0.000 1.224 123 G CA -0.660 44.269 45.100 -0.284 0.000 0.891 123 G HN 0.748 nan 8.290 nan 0.000 0.561 124 K N -0.435 119.957 120.400 -0.014 0.000 2.237 124 K HA 0.253 4.573 4.320 -0.000 0.000 0.270 124 K C -0.562 176.048 176.600 0.016 0.000 1.015 124 K CA 0.006 56.312 56.287 0.032 0.000 0.949 124 K CB 0.820 33.347 32.500 0.044 0.000 0.976 124 K HN 0.354 nan 8.250 nan 0.000 0.472 125 D N -0.421 120.006 120.400 0.045 0.000 2.981 125 D HA -0.131 4.509 4.640 -0.000 0.000 0.223 125 D C -0.703 175.601 176.300 0.007 0.000 1.151 125 D CA 0.629 54.647 54.000 0.030 0.000 0.827 125 D CB -1.342 39.467 40.800 0.016 0.000 1.101 125 D HN 0.326 nan 8.370 nan 0.000 0.426 126 V N 0.628 120.544 119.914 0.004 0.000 2.546 126 V HA 0.330 4.450 4.120 -0.000 0.000 0.284 126 V C 0.786 176.874 176.094 -0.010 0.000 1.050 126 V CA -0.488 61.800 62.300 -0.020 0.000 0.981 126 V CB 2.053 33.852 31.823 -0.040 0.000 0.990 126 V HN -0.044 nan 8.190 nan 0.000 0.474 127 V N 6.715 126.616 119.914 -0.022 0.000 2.384 127 V HA 0.474 4.594 4.120 -0.000 0.000 0.287 127 V C -0.130 175.944 176.094 -0.032 0.000 1.020 127 V CA -0.392 61.894 62.300 -0.024 0.000 0.850 127 V CB 1.564 33.375 31.823 -0.020 0.000 0.987 127 V HN 0.622 nan 8.190 nan 0.000 0.436 128 I N 5.800 126.348 120.570 -0.037 0.000 2.330 128 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 128 I C 0.061 176.149 176.117 -0.049 0.000 1.001 128 I CA -0.394 60.879 61.300 -0.044 0.000 1.193 128 I CB 1.478 39.450 38.000 -0.046 0.000 1.345 128 I HN 0.399 nan 8.210 nan 0.000 0.461 129 M N 6.692 126.264 119.600 -0.046 0.000 2.227 129 M HA 0.400 4.879 4.480 -0.000 0.000 0.316 129 M C -2.304 173.965 176.300 -0.052 0.000 1.144 129 M CA -2.186 53.086 55.300 -0.046 0.000 1.121 129 M CB -0.469 32.106 32.600 -0.042 0.000 1.440 129 M HN 0.119 nan 8.290 nan 0.000 0.473 130 P HA 0.113 nan 4.420 nan 0.000 0.268 130 P C 0.612 177.885 177.300 -0.045 0.000 1.208 130 P CA 0.653 63.721 63.100 -0.054 0.000 0.777 130 P CB 0.222 31.894 31.700 -0.046 0.000 0.875 131 G N 0.377 109.150 108.800 -0.044 0.000 2.225 131 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.267 131 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.267 131 G C 0.009 174.888 174.900 -0.035 0.000 1.024 131 G CA -0.127 44.953 45.100 -0.034 0.000 0.784 131 G HN 0.519 nan 8.290 nan 0.000 0.507 132 V N 0.026 119.915 119.914 -0.043 0.000 2.532 132 V HA 0.620 4.739 4.120 -0.000 0.000 0.295 132 V C 0.509 176.576 176.094 -0.044 0.000 1.041 132 V CA -0.497 61.778 62.300 -0.042 0.000 0.926 132 V CB 1.895 33.691 31.823 -0.046 0.000 0.992 132 V HN 0.349 nan 8.190 nan 0.000 0.457 133 K N 4.877 125.252 120.400 -0.041 0.000 2.376 133 K HA 0.659 4.978 4.320 -0.000 0.000 0.257 133 K C -1.457 175.113 176.600 -0.050 0.000 0.939 133 K CA -0.572 55.689 56.287 -0.044 0.000 0.809 133 K CB 1.412 33.892 32.500 -0.033 0.000 1.121 133 K HN 0.595 nan 8.250 nan 0.000 0.425 134 I N 3.552 124.083 120.570 -0.064 0.000 2.411 134 I HA 0.265 4.434 4.170 -0.000 0.000 0.284 134 I C 0.682 176.740 176.117 -0.098 0.000 1.012 134 I CA -0.917 60.337 61.300 -0.076 0.000 1.119 134 I CB 1.823 39.774 38.000 -0.082 0.000 1.261 134 I HN 0.723 nan 8.210 nan 0.000 0.448 135 G N 4.706 113.452 108.800 -0.090 0.000 2.667 135 G HA2 0.119 4.079 3.960 -0.000 0.000 0.250 135 G HA3 0.119 4.079 3.960 -0.000 0.000 0.250 135 G C -0.143 174.637 174.900 -0.200 0.000 1.212 135 G CA -0.469 44.567 45.100 -0.106 0.000 0.874 135 G HN 0.616 nan 8.290 nan 0.000 0.561 136 D N -0.358 119.893 120.400 -0.249 0.000 2.400 136 D HA 0.257 4.896 4.640 -0.000 0.000 0.238 136 D C 1.404 177.253 176.300 -0.752 0.000 1.157 136 D CA 1.321 55.036 54.000 -0.476 0.000 0.889 136 D CB 0.757 41.253 40.800 -0.505 0.000 1.199 136 D HN 0.825 nan 8.370 nan 0.000 0.436 137 G N 0.305 108.573 108.800 -0.888 0.000 2.175 137 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.265 137 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.265 137 G C 0.446 174.990 174.900 -0.595 0.000 0.979 137 G CA 0.499 44.890 45.100 -1.181 0.000 0.663 137 G HN 0.847 nan 8.290 nan 0.000 0.533 138 A N -0.493 122.111 122.820 -0.359 0.000 2.340 138 A HA 0.751 5.070 4.320 -0.000 0.000 0.268 138 A C 0.271 177.814 177.584 -0.069 0.000 1.100 138 A CA -0.077 51.858 52.037 -0.169 0.000 0.803 138 A CB 0.537 19.453 19.000 -0.140 0.000 1.043 138 A HN 0.768 nan 8.150 nan 0.000 0.488 139 I N 2.072 122.611 120.570 -0.052 0.000 2.418 139 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 139 I C -0.917 175.102 176.117 -0.164 0.000 1.008 139 I CA -0.656 60.609 61.300 -0.058 0.000 1.104 139 I CB 2.012 40.015 38.000 0.005 0.000 1.264 139 I HN 0.272 nan 8.210 nan 0.000 0.438 140 V N 5.971 125.740 119.914 -0.242 0.000 2.334 140 V HA 0.488 4.608 4.120 -0.000 0.000 0.281 140 V C 0.683 176.574 176.094 -0.339 0.000 1.016 140 V CA -0.727 61.435 62.300 -0.230 0.000 0.832 140 V CB 1.298 33.020 31.823 -0.167 0.000 0.999 140 V HN 0.850 nan 8.190 nan 0.000 0.439 141 A N 4.354 127.006 122.820 -0.280 0.000 2.507 141 A HA 0.623 4.943 4.320 -0.000 0.000 0.235 141 A C 0.984 178.429 177.584 -0.232 0.000 1.070 141 A CA 0.501 52.365 52.037 -0.288 0.000 0.768 141 A CB 0.176 19.064 19.000 -0.187 0.000 1.011 141 A HN 1.443 nan 8.150 nan 0.000 0.502 142 A N 1.802 124.490 122.820 -0.220 0.000 2.475 142 A HA 0.329 4.649 4.320 -0.000 0.000 0.239 142 A C 0.929 178.459 177.584 -0.090 0.000 1.087 142 A CA 0.373 52.328 52.037 -0.136 0.000 0.779 142 A CB -0.294 18.649 19.000 -0.094 0.000 1.036 142 A HN 1.281 nan 8.150 nan 0.000 0.506 143 N N -0.612 118.054 118.700 -0.057 0.000 2.716 143 N HA -0.146 4.594 4.740 -0.000 0.000 0.250 143 N C -0.478 175.003 175.510 -0.049 0.000 1.033 143 N CA 1.205 54.231 53.050 -0.041 0.000 0.727 143 N CB -1.106 37.362 38.487 -0.032 0.000 0.950 143 N HN 0.542 nan 8.380 nan 0.000 0.541 144 S N -0.138 115.526 115.700 -0.059 0.000 2.578 144 S HA 0.613 5.083 4.470 -0.000 0.000 0.301 144 S C 0.303 174.874 174.600 -0.048 0.000 1.091 144 S CA -0.633 57.531 58.200 -0.060 0.000 1.032 144 S CB 3.063 66.214 63.200 -0.081 0.000 1.064 144 S HN 0.057 nan 8.310 nan 0.000 0.508 145 V N 3.033 122.921 119.914 -0.044 0.000 2.349 145 V HA 0.313 4.432 4.120 -0.000 0.000 0.284 145 V C -0.599 175.470 176.094 -0.042 0.000 1.014 145 V CA -0.629 61.648 62.300 -0.038 0.000 0.826 145 V CB 1.465 33.269 31.823 -0.033 0.000 1.009 145 V HN 0.698 nan 8.190 nan 0.000 0.431 146 V N 6.627 126.514 119.914 -0.044 0.000 2.389 146 V HA 0.157 4.276 4.120 -0.000 0.000 0.264 146 V C 0.977 177.046 176.094 -0.041 0.000 1.049 146 V CA 0.159 62.432 62.300 -0.045 0.000 0.932 146 V CB 1.156 32.949 31.823 -0.050 0.000 1.011 146 V HN 0.786 nan 8.190 nan 0.000 0.475 147 V N 2.357 122.249 119.914 -0.037 0.000 3.379 147 V HA 0.314 4.434 4.120 -0.000 0.000 0.249 147 V C 0.574 176.649 176.094 -0.032 0.000 1.184 147 V CA 0.332 62.611 62.300 -0.034 0.000 1.106 147 V CB -0.443 31.361 31.823 -0.031 0.000 0.826 147 V HN 0.807 nan 8.190 nan 0.000 0.465 148 K N 0.184 120.566 120.400 -0.031 0.000 2.400 148 K HA 0.609 4.928 4.320 -0.000 0.000 0.246 148 K C -1.260 175.323 176.600 -0.030 0.000 0.995 148 K CA -0.922 55.348 56.287 -0.027 0.000 0.840 148 K CB 0.789 33.275 32.500 -0.022 0.000 1.293 148 K HN -0.076 nan 8.250 nan 0.000 0.445 149 D N 0.549 120.934 120.400 -0.026 0.000 2.370 149 D HA 0.049 4.689 4.640 -0.000 0.000 0.235 149 D C -0.100 176.183 176.300 -0.028 0.000 1.228 149 D CA 0.384 54.367 54.000 -0.027 0.000 0.884 149 D CB 0.344 41.132 40.800 -0.020 0.000 1.201 149 D HN 0.357 nan 8.370 nan 0.000 0.456 150 I N 0.837 121.387 120.570 -0.033 0.000 2.468 150 I HA 0.314 4.484 4.170 -0.000 0.000 0.285 150 I C 0.166 176.267 176.117 -0.027 0.000 1.039 150 I CA -0.896 60.384 61.300 -0.034 0.000 1.074 150 I CB 1.298 39.268 38.000 -0.050 0.000 1.228 150 I HN 0.300 nan 8.210 nan 0.000 0.436 151 A N 8.668 131.482 122.820 -0.010 0.000 2.520 151 A HA 0.411 4.731 4.320 -0.000 0.000 0.235 151 A C -2.308 175.285 177.584 0.015 0.000 1.065 151 A CA -0.622 51.422 52.037 0.012 0.000 0.764 151 A CB -0.593 18.424 19.000 0.028 0.000 1.002 151 A HN 0.427 nan 8.150 nan 0.000 0.502 152 P HA 0.082 nan 4.420 nan 0.000 0.268 152 P C -0.456 176.935 177.300 0.153 0.000 1.208 152 P CA 0.547 63.681 63.100 0.056 0.000 0.777 152 P CB -0.110 31.688 31.700 0.163 0.000 0.875 153 Y N -1.990 118.332 120.300 0.037 0.000 3.152 153 Y HA -0.235 4.315 4.550 -0.000 0.000 0.212 153 Y C 0.633 176.508 175.900 -0.042 0.000 1.198 153 Y CA 0.406 58.517 58.100 0.018 0.000 1.220 153 Y CB -1.538 36.982 38.460 0.100 0.000 1.326 153 Y HN 0.293 nan 8.280 nan 0.000 0.562 154 M N 0.325 119.941 119.600 0.027 0.000 2.598 154 M HA 0.510 4.990 4.480 -0.000 0.000 0.317 154 M C -0.337 175.940 176.300 -0.038 0.000 1.201 154 M CA -1.091 54.209 55.300 0.000 0.000 0.971 154 M CB 1.733 34.332 32.600 -0.001 0.000 1.657 154 M HN 0.209 nan 8.290 nan 0.000 0.470 155 L N 2.078 123.275 121.223 -0.042 0.000 2.294 155 L HA 0.773 5.113 4.340 -0.000 0.000 0.283 155 L C -0.878 175.955 176.870 -0.061 0.000 1.015 155 L CA -0.015 54.790 54.840 -0.059 0.000 0.831 155 L CB 0.826 42.853 42.059 -0.053 0.000 1.217 155 L HN 0.765 nan 8.230 nan 0.000 0.420 156 A N 3.313 126.086 122.820 -0.079 0.000 2.356 156 A HA 1.010 5.330 4.320 -0.000 0.000 0.323 156 A C -0.181 177.349 177.584 -0.090 0.000 1.119 156 A CA -0.020 51.973 52.037 -0.073 0.000 0.790 156 A CB 1.539 20.499 19.000 -0.066 0.000 1.273 156 A HN 1.036 nan 8.150 nan 0.000 0.452 157 G N -1.142 107.614 108.800 -0.073 0.000 2.632 157 G HA2 0.826 4.786 3.960 -0.000 0.000 0.292 157 G HA3 0.826 4.786 3.960 -0.000 0.000 0.292 157 G C -0.267 174.598 174.900 -0.057 0.000 1.465 157 G CA 0.314 45.367 45.100 -0.077 0.000 0.824 157 G HN 2.483 nan 8.290 nan 0.000 0.509 158 G N -0.143 108.624 108.800 -0.055 0.000 2.423 158 G HA2 0.391 4.351 3.960 -0.000 0.000 0.684 158 G HA3 0.391 4.351 3.960 -0.000 0.000 0.684 158 G C -1.363 173.513 174.900 -0.040 0.000 1.309 158 G CA -0.162 44.913 45.100 -0.042 0.000 0.950 158 G HN 1.638 nan 8.290 nan 0.000 0.587 159 N N 1.220 119.900 118.700 -0.033 0.000 2.576 159 N HA 0.566 5.306 4.740 -0.000 0.000 0.269 159 N C -2.015 173.480 175.510 -0.026 0.000 1.058 159 N CA -1.220 51.812 53.050 -0.030 0.000 0.860 159 N CB 1.418 39.889 38.487 -0.027 0.000 1.249 159 N HN 0.675 nan 8.380 nan 0.000 0.525 160 P HA 0.333 nan 4.420 nan 0.000 0.276 160 P C -0.525 176.756 177.300 -0.032 0.000 1.230 160 P CA -0.527 62.556 63.100 -0.029 0.000 0.776 160 P CB 0.941 32.625 31.700 -0.026 0.000 0.888 161 A N 3.681 126.479 122.820 -0.037 0.000 2.520 161 A HA 0.186 4.506 4.320 -0.000 0.000 0.245 161 A C 0.305 177.866 177.584 -0.038 0.000 1.072 161 A CA -0.010 52.001 52.037 -0.043 0.000 0.761 161 A CB -0.425 18.544 19.000 -0.052 0.000 1.004 161 A HN 0.641 nan 8.150 nan 0.000 0.499 162 N N 1.100 119.778 118.700 -0.037 0.000 2.328 162 N HA 0.286 5.026 4.740 -0.000 0.000 0.299 162 N C -1.009 174.481 175.510 -0.033 0.000 1.179 162 N CA -0.570 52.462 53.050 -0.030 0.000 0.793 162 N CB 1.535 40.008 38.487 -0.024 0.000 1.366 162 N HN 0.724 nan 8.380 nan 0.000 0.493 163 E N 0.887 121.072 120.200 -0.026 0.000 2.257 163 E HA 0.157 4.507 4.350 -0.000 0.000 0.278 163 E C 0.723 177.310 176.600 -0.021 0.000 1.049 163 E CA 0.091 56.476 56.400 -0.024 0.000 0.876 163 E CB 0.844 30.535 29.700 -0.015 0.000 1.035 163 E HN 0.476 nan 8.360 nan 0.000 0.419 164 I N 2.726 123.280 120.570 -0.026 0.000 2.927 164 I HA 0.081 4.251 4.170 -0.000 0.000 0.268 164 I C 0.986 177.094 176.117 -0.014 0.000 1.153 164 I CA 0.392 61.679 61.300 -0.021 0.000 1.459 164 I CB 0.201 38.184 38.000 -0.028 0.000 1.149 164 I HN 0.319 nan 8.210 nan 0.000 0.443 165 K N 0.636 121.027 120.400 -0.015 0.000 2.615 165 K HA 0.306 4.625 4.320 -0.000 0.000 0.291 165 K C -1.561 175.033 176.600 -0.010 0.000 1.017 165 K CA -0.627 55.654 56.287 -0.009 0.000 0.882 165 K CB 1.914 34.409 32.500 -0.009 0.000 1.522 165 K HN -0.138 nan 8.250 nan 0.000 0.412 166 Q N 1.981 121.781 119.800 -0.000 0.000 2.257 166 Q HA 0.264 4.604 4.340 -0.000 0.000 0.255 166 Q C 0.686 176.661 176.000 -0.042 0.000 0.920 166 Q CA -0.270 55.536 55.803 0.005 0.000 0.927 166 Q CB 1.331 30.092 28.738 0.038 0.000 1.229 166 Q HN 0.504 nan 8.270 nan 0.000 0.433 167 R N 2.261 122.684 120.500 -0.128 0.000 2.091 167 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 167 R C 0.023 176.051 176.300 -0.453 0.000 1.136 167 R CA 1.379 57.238 56.100 -0.402 0.000 0.959 167 R CB 0.132 30.018 30.300 -0.691 0.000 0.856 167 R HN 0.446 nan 8.270 nan 0.000 0.437 168 F N -0.507 119.490 119.950 0.079 0.000 2.706 168 F HA 0.179 4.706 4.527 -0.000 0.000 0.328 168 F C -0.327 175.484 175.800 0.019 0.000 1.123 168 F CA -1.798 56.220 58.000 0.030 0.000 0.978 168 F CB 0.822 39.810 39.000 -0.020 0.000 1.404 168 F HN -0.051 nan 8.300 nan 0.000 0.497 169 D N -0.055 120.480 120.400 0.225 0.000 2.362 169 D HA 0.102 4.742 4.640 -0.000 0.000 0.242 169 D C 0.840 177.199 176.300 0.099 0.000 1.132 169 D CA -0.381 53.690 54.000 0.117 0.000 0.907 169 D CB 0.764 41.608 40.800 0.073 0.000 1.195 169 D HN 0.424 nan 8.370 nan 0.000 0.429 170 Q N 0.828 120.672 119.800 0.073 0.000 2.118 170 Q HA -0.278 4.062 4.340 -0.000 0.000 0.211 170 Q C 1.134 177.162 176.000 0.046 0.000 0.998 170 Q CA 2.149 57.989 55.803 0.062 0.000 0.872 170 Q CB -0.623 28.144 28.738 0.048 0.000 0.925 170 Q HN 0.730 nan 8.270 nan 0.000 0.414 171 D N -1.419 119.000 120.400 0.031 0.000 2.120 171 D HA -0.148 4.492 4.640 -0.000 0.000 0.191 171 D C 1.621 177.916 176.300 -0.007 0.000 0.994 171 D CA 2.399 56.406 54.000 0.012 0.000 0.838 171 D CB -0.571 40.232 40.800 0.004 0.000 0.976 171 D HN 0.366 nan 8.370 nan 0.000 0.447 172 T N 0.707 115.244 114.554 -0.028 0.000 2.592 172 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 172 T C 2.194 176.835 174.700 -0.099 0.000 1.060 172 T CA 1.834 63.878 62.100 -0.093 0.000 1.167 172 T CB -0.641 68.132 68.868 -0.158 0.000 0.863 172 T HN 0.202 nan 8.240 nan 0.000 0.431 173 I N 1.470 122.013 120.570 -0.046 0.000 2.145 173 I HA -0.309 3.861 4.170 -0.000 0.000 0.244 173 I C 2.359 178.466 176.117 -0.015 0.000 1.075 173 I CA 1.726 62.982 61.300 -0.073 0.000 1.332 173 I CB -0.608 37.429 38.000 0.062 0.000 1.033 173 I HN 0.360 nan 8.210 nan 0.000 0.410 174 N N -0.138 118.574 118.700 0.020 0.000 2.094 174 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 174 N C 1.890 177.413 175.510 0.022 0.000 1.023 174 N CA 1.115 54.186 53.050 0.036 0.000 0.857 174 N CB -0.072 38.433 38.487 0.031 0.000 1.013 174 N HN 0.440 nan 8.380 nan 0.000 0.426 175 Q N 0.632 120.426 119.800 -0.010 0.000 2.016 175 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 175 Q C 2.329 178.319 176.000 -0.017 0.000 0.978 175 Q CA 1.004 56.798 55.803 -0.015 0.000 0.833 175 Q CB -0.306 28.408 28.738 -0.039 0.000 0.895 175 Q HN 0.442 nan 8.270 nan 0.000 0.427 176 L N 0.560 121.751 121.223 -0.054 0.000 2.012 176 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 176 L C 2.473 179.368 176.870 0.041 0.000 1.073 176 L CA 1.062 55.880 54.840 -0.038 0.000 0.748 176 L CB -0.480 41.492 42.059 -0.145 0.000 0.891 176 L HN 0.207 nan 8.230 nan 0.000 0.431 177 L N -0.591 120.709 121.223 0.129 0.000 2.131 177 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 177 L C 2.245 179.183 176.870 0.114 0.000 1.092 177 L CA 1.083 56.055 54.840 0.220 0.000 0.759 177 L CB -0.469 41.723 42.059 0.221 0.000 0.903 177 L HN 0.335 nan 8.230 nan 0.000 0.435 178 D N -0.075 120.360 120.400 0.059 0.000 2.120 178 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 178 D C 2.312 178.621 176.300 0.015 0.000 0.972 178 D CA 1.026 55.052 54.000 0.043 0.000 0.837 178 D CB 0.185 41.009 40.800 0.040 0.000 0.989 178 D HN 0.045 nan 8.370 nan 0.000 0.469 179 I N 0.683 121.248 120.570 -0.008 0.000 2.118 179 I HA -0.194 3.976 4.170 -0.000 0.000 0.241 179 I C 1.115 177.126 176.117 -0.176 0.000 1.070 179 I CA 0.889 62.193 61.300 0.006 0.000 1.327 179 I CB -1.290 36.724 38.000 0.023 0.000 1.034 179 I HN 0.339 nan 8.210 nan 0.000 0.405 180 K N 0.676 120.740 120.400 -0.560 0.000 3.653 180 K HA -0.240 4.080 4.320 -0.000 0.000 0.275 180 K C 0.727 176.381 176.600 -1.575 0.000 0.962 180 K CA 0.648 56.211 56.287 -1.208 0.000 0.773 180 K CB -1.600 30.618 32.500 -0.471 0.000 1.463 180 K HN 0.902 nan 8.250 nan 0.000 0.450 181 W N 0.231 120.394 121.300 -1.895 0.000 2.402 181 W HA -0.195 4.465 4.660 0.000 0.000 0.286 181 W C 1.189 176.882 176.519 -1.376 0.000 1.221 181 W CA 1.275 57.162 57.345 -2.429 0.000 1.257 181 W CB -1.153 27.063 29.460 -2.073 0.000 1.120 181 W HN 0.556 nan 8.180 nan 0.000 0.551 182 W N 1.877 122.472 121.300 -1.175 0.000 2.424 182 W HA -0.038 4.621 4.660 -0.000 0.000 0.264 182 W C 1.072 177.515 176.519 -0.127 0.000 1.229 182 W CA 0.912 57.858 57.345 -0.664 0.000 1.208 182 W CB -1.875 27.130 29.460 -0.758 0.000 1.127 182 W HN -0.214 nan 8.180 nan 0.000 0.588 183 N N -0.463 118.082 118.700 -0.260 0.000 2.268 183 N HA 0.003 4.743 4.740 -0.000 0.000 0.204 183 N C -0.522 175.130 175.510 0.235 0.000 1.124 183 N CA 0.062 53.155 53.050 0.072 0.000 0.838 183 N CB -0.239 38.275 38.487 0.045 0.000 0.994 183 N HN 0.028 nan 8.380 nan 0.000 0.489 184 W N 1.905 123.272 121.300 0.111 0.000 2.359 184 W HA 0.425 5.085 4.660 -0.000 0.000 0.344 184 W C -1.812 174.793 176.519 0.142 0.000 1.170 184 W CA -2.663 54.745 57.345 0.105 0.000 1.296 184 W CB -0.682 28.838 29.460 0.100 0.000 1.197 184 W HN -0.099 nan 8.180 nan 0.000 0.618 185 P HA 0.032 nan 4.420 nan 0.000 0.268 185 P C 1.008 178.464 177.300 0.259 0.000 1.205 185 P CA 0.064 63.304 63.100 0.234 0.000 0.771 185 P CB 1.048 32.831 31.700 0.139 0.000 0.858 186 I N 1.724 122.441 120.570 0.245 0.000 2.423 186 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 186 I C 1.469 177.678 176.117 0.154 0.000 1.151 186 I CA 1.538 62.975 61.300 0.227 0.000 1.421 186 I CB -0.086 38.052 38.000 0.230 0.000 1.079 186 I HN 0.285 nan 8.210 nan 0.000 0.431 187 D N 0.716 121.189 120.400 0.120 0.000 2.123 187 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 187 D C 2.183 178.520 176.300 0.062 0.000 0.992 187 D CA 1.763 55.807 54.000 0.074 0.000 0.833 187 D CB -0.033 40.797 40.800 0.051 0.000 0.954 187 D HN 0.461 nan 8.370 nan 0.000 0.455 188 I N 0.898 121.517 120.570 0.082 0.000 2.162 188 I HA -0.201 3.969 4.170 -0.000 0.000 0.238 188 I C 2.608 178.814 176.117 0.149 0.000 1.076 188 I CA 0.539 61.874 61.300 0.058 0.000 1.353 188 I CB -0.217 37.775 38.000 -0.014 0.000 1.063 188 I HN -0.091 nan 8.210 nan 0.000 0.408 189 I N 1.152 121.893 120.570 0.284 0.000 2.181 189 I HA -0.398 3.772 4.170 -0.000 0.000 0.247 189 I C 2.151 178.293 176.117 0.041 0.000 1.081 189 I CA 1.508 62.941 61.300 0.223 0.000 1.340 189 I CB -0.633 37.496 38.000 0.214 0.000 1.036 189 I HN 0.369 nan 8.210 nan 0.000 0.417 190 N N 0.562 119.290 118.700 0.046 0.000 2.364 190 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 190 N C 1.463 176.963 175.510 -0.016 0.000 1.022 190 N CA 1.105 54.156 53.050 0.001 0.000 0.883 190 N CB -0.053 38.448 38.487 0.023 0.000 0.965 190 N HN 0.504 nan 8.380 nan 0.000 0.438 191 E N -0.706 119.490 120.200 -0.006 0.000 2.472 191 E HA 0.151 4.501 4.350 -0.000 0.000 0.196 191 E C 0.251 176.828 176.600 -0.037 0.000 1.033 191 E CA 0.047 56.433 56.400 -0.023 0.000 0.886 191 E CB 0.279 29.966 29.700 -0.021 0.000 0.944 191 E HN 0.378 nan 8.360 nan 0.000 0.492 192 N N 0.368 119.044 118.700 -0.040 0.000 2.177 192 N HA 0.156 4.896 4.740 -0.000 0.000 0.218 192 N C 1.509 176.927 175.510 -0.154 0.000 1.182 192 N CA 0.013 53.024 53.050 -0.066 0.000 0.882 192 N CB 0.873 39.364 38.487 0.008 0.000 1.052 192 N HN 0.098 nan 8.380 nan 0.000 0.519 193 I N 1.486 121.952 120.570 -0.173 0.000 2.229 193 I HA -0.328 3.842 4.170 -0.000 0.000 0.250 193 I C 1.811 177.796 176.117 -0.221 0.000 1.096 193 I CA 1.526 62.679 61.300 -0.245 0.000 1.358 193 I CB -0.061 37.833 38.000 -0.177 0.000 1.047 193 I HN 0.030 nan 8.210 nan 0.000 0.422 194 D N 0.539 120.849 120.400 -0.151 0.000 2.149 194 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 194 D C 2.187 178.406 176.300 -0.134 0.000 0.972 194 D CA 1.147 55.074 54.000 -0.123 0.000 0.835 194 D CB 0.047 40.795 40.800 -0.086 0.000 0.966 194 D HN 0.297 nan 8.370 nan 0.000 0.476 195 K N -0.077 120.235 120.400 -0.145 0.000 2.167 195 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 195 K C 2.156 178.631 176.600 -0.207 0.000 1.052 195 K CA 0.282 56.484 56.287 -0.141 0.000 0.956 195 K CB 0.218 32.654 32.500 -0.106 0.000 0.735 195 K HN 0.111 nan 8.250 nan 0.000 0.451 196 I N 0.858 121.231 120.570 -0.329 0.000 2.252 196 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 196 I C 1.742 177.672 176.117 -0.312 0.000 1.102 196 I CA 1.131 62.116 61.300 -0.526 0.000 1.385 196 I CB -0.062 37.344 38.000 -0.990 0.000 1.064 196 I HN 0.108 nan 8.210 nan 0.000 0.414 197 L N 0.695 121.777 121.223 -0.235 0.000 2.465 197 L HA -0.127 4.213 4.340 -0.000 0.000 0.224 197 L C 1.155 177.984 176.870 -0.067 0.000 1.145 197 L CA 0.711 55.476 54.840 -0.125 0.000 0.834 197 L CB -0.393 41.596 42.059 -0.116 0.000 0.944 197 L HN 0.449 nan 8.230 nan 0.000 0.451 198 D N -3.440 116.908 120.400 -0.087 0.000 2.540 198 D HA -0.038 4.601 4.640 -0.000 0.000 0.229 198 D C 0.443 176.691 176.300 -0.087 0.000 1.250 198 D CA -0.294 53.670 54.000 -0.060 0.000 0.817 198 D CB -0.172 40.593 40.800 -0.059 0.000 1.060 198 D HN -0.094 nan 8.370 nan 0.000 0.508 199 N N 0.123 118.753 118.700 -0.116 0.000 2.708 199 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 199 N C 0.893 176.306 175.510 -0.162 0.000 1.123 199 N CA 1.146 54.091 53.050 -0.175 0.000 0.739 199 N CB -1.600 36.704 38.487 -0.305 0.000 1.113 199 N HN 0.468 nan 8.380 nan 0.000 0.561 200 S N -2.059 113.568 115.700 -0.122 0.000 2.528 200 S HA 0.070 4.540 4.470 -0.000 0.000 0.219 200 S C 1.938 176.492 174.600 -0.076 0.000 0.985 200 S CA 0.576 58.719 58.200 -0.095 0.000 0.914 200 S CB -0.137 63.018 63.200 -0.075 0.000 0.776 200 S HN 0.278 nan 8.310 nan 0.000 0.526 201 I N 1.793 122.313 120.570 -0.083 0.000 2.597 201 I HA -0.117 4.052 4.170 -0.000 0.000 0.262 201 I C 1.889 178.012 176.117 0.010 0.000 1.194 201 I CA 1.152 62.437 61.300 -0.026 0.000 1.437 201 I CB -1.308 36.660 38.000 -0.053 0.000 1.096 201 I HN 0.601 nan 8.210 nan 0.000 0.451 202 I N -0.487 120.061 120.570 -0.037 0.000 2.333 202 I HA -0.133 4.037 4.170 -0.000 0.000 0.246 202 I C 2.616 178.717 176.117 -0.026 0.000 1.106 202 I CA 1.271 62.552 61.300 -0.031 0.000 1.411 202 I CB -0.594 37.361 38.000 -0.076 0.000 1.082 202 I HN 0.099 nan 8.210 nan 0.000 0.420 203 R N 0.613 121.089 120.500 -0.039 0.000 2.316 203 R HA -0.059 4.281 4.340 -0.000 0.000 0.202 203 R C 1.549 177.833 176.300 -0.026 0.000 1.029 203 R CA 0.748 56.828 56.100 -0.034 0.000 1.018 203 R CB -0.031 30.244 30.300 -0.041 0.000 0.888 203 R HN 0.471 nan 8.270 nan 0.000 0.471 204 E N -0.671 119.517 120.200 -0.020 0.000 2.330 204 E HA 0.082 4.432 4.350 -0.000 0.000 0.200 204 E C 0.511 177.098 176.600 -0.022 0.000 0.922 204 E CA 0.438 56.824 56.400 -0.024 0.000 0.935 204 E CB 0.794 30.477 29.700 -0.029 0.000 0.917 204 E HN 0.161 nan 8.360 nan 0.000 0.491 205 V N 1.831 121.747 119.914 0.002 0.000 2.306 205 V HA 0.625 4.745 4.120 -0.000 0.000 0.286 205 V C 0.100 176.202 176.094 0.013 0.000 1.404 205 V CA 0.204 62.508 62.300 0.007 0.000 1.467 205 V CB -0.518 31.348 31.823 0.072 0.000 1.459 205 V HN 0.108 nan 8.190 nan 0.000 0.518 206 I N 0.000 120.567 120.570 -0.005 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 206 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494