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 1kk4_1_B 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 IIREV 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 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 G N 3.654 112.521 108.800 0.110 0.000 2.423 2 G HA2 0.126 4.086 3.960 -0.000 0.000 0.684 2 G HA3 0.126 4.086 3.960 -0.000 0.000 0.684 2 G C -3.349 171.669 174.900 0.197 0.000 1.309 2 G CA -0.745 44.445 45.100 0.151 0.000 0.950 2 G HN 0.619 nan 8.290 nan 0.000 0.587 3 P HA 0.371 nan 4.420 nan 0.000 0.276 3 P C -0.618 176.869 177.300 0.312 0.000 1.252 3 P CA -0.719 62.551 63.100 0.284 0.000 0.802 3 P CB 0.787 32.693 31.700 0.343 0.000 1.035 4 N N 2.128 120.970 118.700 0.236 0.000 2.411 4 N HA 0.063 4.803 4.740 -0.000 0.000 0.259 4 N C -1.450 174.136 175.510 0.128 0.000 1.103 4 N CA -2.049 51.089 53.050 0.147 0.000 0.954 4 N CB 0.487 39.039 38.487 0.107 0.000 1.085 4 N HN 0.199 nan 8.380 nan 0.000 0.485 5 P HA -0.079 nan 4.420 nan 0.000 0.228 5 P C 0.852 177.960 177.300 -0.320 0.000 1.151 5 P CA 0.824 63.531 63.100 -0.656 0.000 0.770 5 P CB 0.311 31.407 31.700 -1.008 0.000 0.786 6 M N -0.929 118.607 119.600 -0.107 0.000 2.494 6 M HA 0.131 4.611 4.480 -0.000 0.000 0.232 6 M C 0.569 176.887 176.300 0.031 0.000 1.137 6 M CA 0.103 55.374 55.300 -0.048 0.000 1.012 6 M CB -0.467 32.109 32.600 -0.039 0.000 1.567 6 M HN -0.104 nan 8.290 nan 0.000 0.486 7 K N 0.242 120.717 120.400 0.125 0.000 2.183 7 K HA 0.307 4.627 4.320 -0.000 0.000 0.274 7 K C 1.048 177.701 176.600 0.088 0.000 1.009 7 K CA -0.229 56.127 56.287 0.115 0.000 0.888 7 K CB 2.008 34.589 32.500 0.134 0.000 1.078 7 K HN 0.061 nan 8.250 nan 0.000 0.459 8 M N 1.592 121.152 119.600 -0.066 0.000 2.086 8 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 8 M C -0.151 175.862 176.300 -0.480 0.000 1.067 8 M CA 1.856 56.963 55.300 -0.322 0.000 1.116 8 M CB 0.180 32.447 32.600 -0.555 0.000 1.348 8 M HN 0.525 nan 8.290 nan 0.000 0.407 9 Y N -0.411 119.884 120.300 -0.009 0.000 2.575 9 Y HA 0.251 4.801 4.550 -0.000 0.000 0.326 9 Y C -1.650 174.183 175.900 -0.112 0.000 0.979 9 Y CA -2.137 55.917 58.100 -0.077 0.000 1.286 9 Y CB 0.128 38.566 38.460 -0.038 0.000 1.093 9 Y HN 0.153 nan 8.280 nan 0.000 0.501 10 P HA -0.072 nan 4.420 nan 0.000 0.226 10 P C 0.133 177.389 177.300 -0.072 0.000 1.153 10 P CA 1.118 64.132 63.100 -0.143 0.000 0.777 10 P CB 0.772 32.184 31.700 -0.481 0.000 0.794 11 I N 0.762 121.288 120.570 -0.074 0.000 2.307 11 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 11 I C 0.855 176.959 176.117 -0.021 0.000 1.054 11 I CA -0.755 60.514 61.300 -0.051 0.000 1.218 11 I CB 0.489 38.443 38.000 -0.077 0.000 1.398 11 I HN -0.116 nan 8.210 nan 0.000 0.475 12 E N 4.432 124.626 120.200 -0.009 0.000 2.653 12 E HA 0.193 4.543 4.350 -0.000 0.000 0.264 12 E C 1.434 178.015 176.600 -0.032 0.000 0.949 12 E CA 0.552 56.947 56.400 -0.008 0.000 0.953 12 E CB -0.146 29.552 29.700 -0.003 0.000 0.925 12 E HN 1.119 nan 8.360 nan 0.000 0.475 13 G N 1.590 110.362 108.800 -0.047 0.000 2.189 13 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.267 13 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.267 13 G C 0.494 175.334 174.900 -0.099 0.000 0.975 13 G CA 0.635 45.693 45.100 -0.069 0.000 0.644 13 G HN 1.139 nan 8.290 nan 0.000 0.537 14 N N 0.189 118.826 118.700 -0.104 0.000 2.424 14 N HA 0.413 5.153 4.740 -0.000 0.000 0.271 14 N C 0.794 176.182 175.510 -0.204 0.000 0.985 14 N CA -0.597 52.384 53.050 -0.114 0.000 0.921 14 N CB 0.817 39.265 38.487 -0.066 0.000 1.149 14 N HN 0.172 nan 8.380 nan 0.000 0.492 15 K N 1.558 121.797 120.400 -0.268 0.000 2.397 15 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 15 K C 0.617 177.181 176.600 -0.060 0.000 1.022 15 K CA -0.057 55.948 56.287 -0.469 0.000 1.141 15 K CB 0.545 32.766 32.500 -0.465 0.000 0.857 15 K HN 0.362 nan 8.250 nan 0.000 0.514 16 S N 0.303 116.007 115.700 0.006 0.000 2.452 16 S HA 0.073 4.543 4.470 -0.000 0.000 0.225 16 S C 0.699 175.352 174.600 0.088 0.000 1.057 16 S CA -0.023 58.205 58.200 0.047 0.000 0.949 16 S CB 0.470 63.667 63.200 -0.005 0.000 0.836 16 S HN -0.051 nan 8.310 nan 0.000 0.518 17 V N 4.430 124.390 119.914 0.078 0.000 2.488 17 V HA 0.377 4.497 4.120 -0.000 0.000 0.277 17 V C -0.201 175.962 176.094 0.115 0.000 1.046 17 V CA -0.126 62.220 62.300 0.076 0.000 0.986 17 V CB 0.715 32.506 31.823 -0.053 0.000 0.989 17 V HN 0.559 nan 8.190 nan 0.000 0.475 18 Q N 4.805 124.683 119.800 0.131 0.000 2.315 18 Q HA 0.505 4.845 4.340 -0.000 0.000 0.273 18 Q C -1.487 174.576 176.000 0.107 0.000 1.053 18 Q CA -0.771 55.054 55.803 0.037 0.000 0.817 18 Q CB 1.892 30.662 28.738 0.053 0.000 1.326 18 Q HN 0.512 nan 8.270 nan 0.000 0.423 19 F N 2.526 122.484 119.950 0.013 0.000 2.467 19 F HA 0.201 4.728 4.527 -0.000 0.000 0.362 19 F C 1.519 177.295 175.800 -0.039 0.000 1.090 19 F CA -0.658 57.341 58.000 -0.002 0.000 1.202 19 F CB 0.870 39.831 39.000 -0.065 0.000 1.113 19 F HN 0.590 nan 8.300 nan 0.000 0.541 20 I N 2.896 123.568 120.570 0.169 0.000 2.315 20 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 20 I C 2.442 178.583 176.117 0.040 0.000 1.117 20 I CA 1.209 62.550 61.300 0.070 0.000 1.404 20 I CB -0.285 37.709 38.000 -0.011 0.000 1.071 20 I HN 0.639 nan 8.210 nan 0.000 0.419 21 K N 1.503 121.892 120.400 -0.018 0.000 1.991 21 K HA -0.155 4.165 4.320 -0.000 0.000 0.212 21 K C -0.614 175.963 176.600 -0.039 0.000 1.049 21 K CA 1.706 57.960 56.287 -0.055 0.000 0.932 21 K CB -0.939 31.477 32.500 -0.139 0.000 0.717 21 K HN 0.171 nan 8.250 nan 0.000 0.441 22 P HA -0.149 nan 4.420 nan 0.000 0.223 22 P C 1.205 178.491 177.300 -0.024 0.000 1.144 22 P CA 1.283 64.364 63.100 -0.031 0.000 0.783 22 P CB -0.015 31.673 31.700 -0.021 0.000 0.771 23 I N -1.020 119.543 120.570 -0.013 0.000 2.494 23 I HA -0.066 4.104 4.170 -0.000 0.000 0.250 23 I C 2.227 178.345 176.117 0.001 0.000 1.112 23 I CA 0.876 62.170 61.300 -0.009 0.000 1.438 23 I CB -0.125 37.882 38.000 0.012 0.000 1.111 23 I HN -0.168 nan 8.210 nan 0.000 0.431 24 L N -0.321 120.909 121.223 0.012 0.000 2.529 24 L HA 0.057 4.397 4.340 -0.000 0.000 0.223 24 L C 2.097 178.965 176.870 -0.004 0.000 1.113 24 L CA 0.272 55.116 54.840 0.007 0.000 0.861 24 L CB -0.391 41.687 42.059 0.030 0.000 1.012 24 L HN 0.213 nan 8.230 nan 0.000 0.461 25 E N 1.595 121.788 120.200 -0.012 0.000 2.130 25 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 25 E C 2.362 178.954 176.600 -0.015 0.000 0.998 25 E CA 1.977 58.367 56.400 -0.017 0.000 0.806 25 E CB 0.104 29.789 29.700 -0.024 0.000 0.738 25 E HN 0.525 nan 8.360 nan 0.000 0.459 26 K N 0.802 121.193 120.400 -0.015 0.000 2.360 26 K HA -0.072 4.248 4.320 -0.000 0.000 0.201 26 K C 1.150 177.739 176.600 -0.019 0.000 1.046 26 K CA 0.975 57.253 56.287 -0.015 0.000 0.940 26 K CB -0.814 31.678 32.500 -0.014 0.000 0.748 26 K HN 0.084 nan 8.250 nan 0.000 0.465 27 L N 1.534 122.746 121.223 -0.019 0.000 2.326 27 L HA 0.247 4.587 4.340 -0.000 0.000 0.278 27 L C 0.570 177.424 176.870 -0.026 0.000 1.092 27 L CA -0.829 53.995 54.840 -0.026 0.000 0.810 27 L CB 1.524 43.569 42.059 -0.023 0.000 1.153 27 L HN 0.530 nan 8.230 nan 0.000 0.439 28 E N 4.099 124.273 120.200 -0.043 0.000 2.331 28 E HA 0.037 4.387 4.350 -0.000 0.000 0.272 28 E C -0.212 176.357 176.600 -0.051 0.000 1.036 28 E CA -0.435 55.940 56.400 -0.042 0.000 0.864 28 E CB 0.681 30.353 29.700 -0.048 0.000 1.035 28 E HN 0.675 nan 8.360 nan 0.000 0.408 29 N N 0.975 119.665 118.700 -0.015 0.000 2.829 29 N HA -0.128 4.612 4.740 -0.000 0.000 0.250 29 N C -1.640 173.930 175.510 0.100 0.000 1.090 29 N CA 0.954 54.020 53.050 0.025 0.000 0.781 29 N CB -1.198 37.278 38.487 -0.018 0.000 1.124 29 N HN 0.304 nan 8.380 nan 0.000 0.559 30 V N 0.382 120.332 119.914 0.060 0.000 2.577 30 V HA 0.401 4.521 4.120 -0.000 0.000 0.303 30 V C 0.011 176.118 176.094 0.021 0.000 1.042 30 V CA -0.678 61.658 62.300 0.060 0.000 0.872 30 V CB 2.568 34.426 31.823 0.058 0.000 0.998 30 V HN 0.023 nan 8.190 nan 0.000 0.423 31 E N 2.824 123.031 120.200 0.010 0.000 2.199 31 E HA 0.734 5.084 4.350 -0.000 0.000 0.265 31 E C -1.615 174.975 176.600 -0.016 0.000 0.882 31 E CA -0.465 55.931 56.400 -0.006 0.000 0.759 31 E CB 2.667 32.361 29.700 -0.009 0.000 1.148 31 E HN 0.433 nan 8.360 nan 0.000 0.412 32 V N 1.846 121.743 119.914 -0.029 0.000 2.709 32 V HA 0.475 4.595 4.120 -0.000 0.000 0.308 32 V C 0.313 176.358 176.094 -0.081 0.000 1.062 32 V CA -0.840 61.432 62.300 -0.046 0.000 0.901 32 V CB 2.149 33.953 31.823 -0.033 0.000 1.003 32 V HN 0.789 nan 8.190 nan 0.000 0.425 33 G N 1.961 110.701 108.800 -0.100 0.000 2.467 33 G HA2 0.363 4.323 3.960 -0.000 0.000 0.257 33 G HA3 0.363 4.323 3.960 -0.000 0.000 0.257 33 G C 0.780 175.549 174.900 -0.220 0.000 1.227 33 G CA -0.176 44.845 45.100 -0.131 0.000 0.835 33 G HN 0.778 nan 8.290 nan 0.000 0.556 34 E N 1.577 121.612 120.200 -0.275 0.000 2.048 34 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 34 E C 1.169 177.254 176.600 -0.860 0.000 1.021 34 E CA 1.739 57.823 56.400 -0.526 0.000 0.825 34 E CB -0.398 28.984 29.700 -0.530 0.000 0.756 34 E HN 0.721 nan 8.360 nan 0.000 0.454 35 Y N 1.324 121.181 120.300 -0.738 0.000 2.470 35 Y HA 0.203 4.753 4.550 -0.000 0.000 0.284 35 Y C 0.572 176.296 175.900 -0.294 0.000 1.188 35 Y CA -0.205 57.426 58.100 -0.781 0.000 1.269 35 Y CB 0.284 38.190 38.460 -0.923 0.000 1.094 35 Y HN -0.216 nan 8.280 nan 0.000 0.518 36 S N 1.597 117.226 115.700 -0.118 0.000 2.488 36 S HA 0.163 4.633 4.470 -0.000 0.000 0.278 36 S C -0.477 174.260 174.600 0.229 0.000 1.259 36 S CA -0.423 57.806 58.200 0.049 0.000 1.061 36 S CB -0.475 62.687 63.200 -0.063 0.000 0.910 36 S HN 0.447 nan 8.310 nan 0.000 0.491 37 Y N 1.845 122.246 120.300 0.167 0.000 2.587 37 Y HA 0.770 5.320 4.550 -0.000 0.000 0.337 37 Y C -1.095 174.848 175.900 0.072 0.000 1.065 37 Y CA -1.712 56.501 58.100 0.187 0.000 1.126 37 Y CB 0.881 39.453 38.460 0.187 0.000 1.279 37 Y HN 0.526 nan 8.280 nan 0.000 0.489 38 Y N 1.928 122.116 120.300 -0.185 0.000 2.361 38 Y HA 0.366 4.916 4.550 -0.000 0.000 0.337 38 Y C -1.319 174.561 175.900 -0.033 0.000 0.965 38 Y CA -1.639 56.261 58.100 -0.333 0.000 1.091 38 Y CB 1.521 39.753 38.460 -0.379 0.000 1.182 38 Y HN 0.830 nan 8.280 nan 0.000 0.450 39 D N 4.382 124.469 120.400 -0.521 0.000 2.422 39 D HA 0.103 4.743 4.640 -0.000 0.000 0.227 39 D C -0.330 175.530 176.300 -0.733 0.000 1.190 39 D CA 0.385 54.188 54.000 -0.327 0.000 0.905 39 D CB 0.773 41.507 40.800 -0.110 0.000 1.034 39 D HN 0.522 nan 8.370 nan 0.000 0.507 40 S N 3.245 118.635 115.700 -0.516 0.000 2.552 40 S HA -0.042 4.428 4.470 -0.000 0.000 0.289 40 S C 1.267 175.759 174.600 -0.180 0.000 1.304 40 S CA -0.155 57.835 58.200 -0.350 0.000 1.063 40 S CB 0.896 64.117 63.200 0.034 0.000 0.848 40 S HN 0.562 nan 8.310 nan 0.000 0.499 41 K N 3.806 124.162 120.400 -0.073 0.000 1.995 41 K HA 0.138 4.458 4.320 -0.000 0.000 0.207 41 K C 0.830 177.441 176.600 0.019 0.000 1.041 41 K CA 1.367 57.649 56.287 -0.008 0.000 0.942 41 K CB -0.036 32.496 32.500 0.053 0.000 0.731 41 K HN 0.578 nan 8.250 nan 0.000 0.439 42 N N -0.850 117.882 118.700 0.054 0.000 2.282 42 N HA 0.178 4.918 4.740 -0.000 0.000 0.240 42 N C -0.169 175.374 175.510 0.056 0.000 1.182 42 N CA 0.702 53.780 53.050 0.046 0.000 0.874 42 N CB 1.519 40.035 38.487 0.047 0.000 1.126 42 N HN 0.543 nan 8.380 nan 0.000 0.516 43 G N 1.130 109.974 108.800 0.073 0.000 2.194 43 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.236 43 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.236 43 G C 0.059 175.044 174.900 0.142 0.000 0.987 43 G CA 0.116 45.268 45.100 0.088 0.000 0.635 43 G HN 0.443 nan 8.290 nan 0.000 0.520 44 E N 2.121 122.418 120.200 0.161 0.000 2.398 44 E HA 0.424 4.774 4.350 -0.000 0.000 0.263 44 E C 0.582 177.341 176.600 0.265 0.000 1.046 44 E CA 0.474 56.981 56.400 0.178 0.000 0.908 44 E CB 0.339 30.128 29.700 0.148 0.000 0.963 44 E HN 0.715 nan 8.360 nan 0.000 0.431 45 T N 0.153 114.822 114.554 0.193 0.000 2.904 45 T HA 0.157 4.507 4.350 -0.000 0.000 0.290 45 T C 0.813 175.585 174.700 0.121 0.000 1.018 45 T CA -0.732 61.484 62.100 0.193 0.000 1.075 45 T CB 0.375 69.309 68.868 0.110 0.000 0.986 45 T HN 0.412 nan 8.240 nan 0.000 0.523 46 F N 2.178 122.034 119.950 -0.157 0.000 2.202 46 F HA -0.122 4.405 4.527 -0.000 0.000 0.301 46 F C 2.185 177.817 175.800 -0.280 0.000 1.082 46 F CA 1.816 59.533 58.000 -0.470 0.000 1.313 46 F CB -0.637 38.055 39.000 -0.512 0.000 1.024 46 F HN 0.822 nan 8.300 nan 0.000 0.495 47 D N -0.386 119.887 120.400 -0.212 0.000 2.228 47 D HA -0.226 4.414 4.640 -0.000 0.000 0.203 47 D C 1.558 177.690 176.300 -0.281 0.000 0.988 47 D CA 0.974 54.816 54.000 -0.263 0.000 0.864 47 D CB -0.513 40.217 40.800 -0.116 0.000 0.928 47 D HN 0.277 nan 8.370 nan 0.000 0.469 48 K N 0.089 120.359 120.400 -0.216 0.000 2.288 48 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 48 K C 2.026 178.476 176.600 -0.250 0.000 1.048 48 K CA 0.510 56.693 56.287 -0.174 0.000 0.956 48 K CB -0.060 32.393 32.500 -0.078 0.000 0.746 48 K HN 0.268 nan 8.250 nan 0.000 0.461 49 Q N 0.195 119.753 119.800 -0.404 0.000 2.451 49 Q HA 0.115 4.455 4.340 -0.000 0.000 0.206 49 Q C 0.568 176.268 176.000 -0.500 0.000 0.947 49 Q CA 0.350 55.886 55.803 -0.445 0.000 0.937 49 Q CB 0.083 28.492 28.738 -0.549 0.000 1.025 49 Q HN 0.310 nan 8.270 nan 0.000 0.511 50 I N 1.925 122.177 120.570 -0.530 0.000 2.297 50 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 50 I C -0.373 175.554 176.117 -0.316 0.000 1.033 50 I CA -0.278 60.773 61.300 -0.416 0.000 1.253 50 I CB 0.671 38.432 38.000 -0.399 0.000 1.396 50 I HN -0.155 nan 8.210 nan 0.000 0.476 51 L N 6.247 127.282 121.223 -0.312 0.000 2.330 51 L HA 0.477 4.816 4.340 -0.000 0.000 0.271 51 L C -0.394 176.266 176.870 -0.349 0.000 1.013 51 L CA -0.995 53.581 54.840 -0.441 0.000 0.816 51 L CB 0.600 42.290 42.059 -0.615 0.000 1.287 51 L HN 0.523 nan 8.230 nan 0.000 0.435 52 Y N -0.217 119.930 120.300 -0.255 0.000 3.305 52 Y HA -0.297 4.253 4.550 -0.000 0.000 0.212 52 Y C 0.387 175.854 175.900 -0.722 0.000 1.248 52 Y CA 0.327 58.109 58.100 -0.531 0.000 1.359 52 Y CB -1.925 36.361 38.460 -0.291 0.000 1.407 52 Y HN 0.574 nan 8.280 nan 0.000 0.572 53 H N 0.604 119.313 119.070 -0.602 0.000 2.700 53 H HA 0.332 4.888 4.556 -0.000 0.000 0.269 53 H C -0.581 174.553 175.328 -0.323 0.000 1.222 53 H CA -0.661 55.143 56.048 -0.407 0.000 1.254 53 H CB 0.170 29.798 29.762 -0.224 0.000 1.413 53 H HN 0.311 nan 8.280 nan 0.000 0.507 54 Y N 5.552 125.876 120.300 0.040 0.000 2.326 54 Y HA 0.163 4.713 4.550 -0.000 0.000 0.337 54 Y C -1.399 174.426 175.900 -0.125 0.000 1.023 54 Y CA -2.468 55.600 58.100 -0.053 0.000 1.143 54 Y CB 1.178 39.641 38.460 0.004 0.000 1.183 54 Y HN 0.614 nan 8.280 nan 0.000 0.485 55 P HA -0.234 nan 4.420 nan 0.000 0.218 55 P C 1.591 178.888 177.300 -0.004 0.000 1.148 55 P CA 1.410 64.466 63.100 -0.073 0.000 0.822 55 P CB 0.440 32.099 31.700 -0.068 0.000 0.784 56 I N -0.490 120.102 120.570 0.036 0.000 2.208 56 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 56 I C 2.101 178.247 176.117 0.049 0.000 1.097 56 I CA 1.484 62.803 61.300 0.032 0.000 1.363 56 I CB -0.397 37.614 38.000 0.019 0.000 1.051 56 I HN -0.200 nan 8.210 nan 0.000 0.413 57 L N 0.856 122.134 121.223 0.091 0.000 2.456 57 L HA -0.119 4.221 4.340 -0.000 0.000 0.224 57 L C 0.930 177.837 176.870 0.063 0.000 1.148 57 L CA 0.753 55.645 54.840 0.086 0.000 0.825 57 L CB -1.029 41.106 42.059 0.128 0.000 0.937 57 L HN 0.486 nan 8.230 nan 0.000 0.450 58 N N 0.726 119.454 118.700 0.047 0.000 2.708 58 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 58 N C -0.515 175.032 175.510 0.062 0.000 1.097 58 N CA 0.948 54.020 53.050 0.037 0.000 0.710 58 N CB -0.827 37.675 38.487 0.025 0.000 1.032 58 N HN 0.549 nan 8.380 nan 0.000 0.551 59 D N -0.745 119.719 120.400 0.107 0.000 2.294 59 D HA 0.468 5.108 4.640 -0.000 0.000 0.250 59 D C 0.186 176.609 176.300 0.204 0.000 1.058 59 D CA -0.057 54.011 54.000 0.113 0.000 0.950 59 D CB 0.948 41.799 40.800 0.085 0.000 1.158 59 D HN 0.255 nan 8.370 nan 0.000 0.453 60 K N -0.264 120.202 120.400 0.110 0.000 2.395 60 K HA 0.595 4.915 4.320 -0.000 0.000 0.247 60 K C -1.084 175.513 176.600 -0.004 0.000 0.973 60 K CA -1.203 55.152 56.287 0.114 0.000 0.828 60 K CB 2.210 34.750 32.500 0.065 0.000 1.272 60 K HN 0.267 nan 8.250 nan 0.000 0.439 61 L N 1.148 122.360 121.223 -0.018 0.000 2.346 61 L HA 0.491 4.831 4.340 -0.000 0.000 0.276 61 L C -1.468 175.384 176.870 -0.031 0.000 1.006 61 L CA -0.119 54.670 54.840 -0.085 0.000 0.817 61 L CB 1.318 43.280 42.059 -0.162 0.000 1.272 61 L HN 0.511 nan 8.230 nan 0.000 0.421 62 K N 5.966 126.344 120.400 -0.038 0.000 2.471 62 K HA 0.664 4.984 4.320 -0.000 0.000 0.252 62 K C -1.520 175.055 176.600 -0.041 0.000 0.938 62 K CA -0.367 55.902 56.287 -0.031 0.000 0.796 62 K CB 1.970 34.451 32.500 -0.031 0.000 1.161 62 K HN 0.564 nan 8.250 nan 0.000 0.425 63 I N 2.352 122.898 120.570 -0.041 0.000 2.447 63 I HA 0.302 4.471 4.170 -0.000 0.000 0.287 63 I C 0.759 176.825 176.117 -0.085 0.000 1.023 63 I CA -0.862 60.403 61.300 -0.059 0.000 1.083 63 I CB 1.901 39.881 38.000 -0.034 0.000 1.245 63 I HN 0.726 nan 8.210 nan 0.000 0.434 64 G N 5.675 114.400 108.800 -0.125 0.000 2.479 64 G HA2 0.263 4.223 3.960 -0.000 0.000 0.275 64 G HA3 0.263 4.223 3.960 -0.000 0.000 0.275 64 G C -0.161 174.653 174.900 -0.143 0.000 1.421 64 G CA -0.478 44.527 45.100 -0.158 0.000 1.059 64 G HN 0.647 nan 8.290 nan 0.000 0.535 65 K N -1.737 118.577 120.400 -0.142 0.000 2.106 65 K HA 0.512 4.832 4.320 -0.000 0.000 0.246 65 K C -0.735 175.877 176.600 0.020 0.000 0.987 65 K CA -0.819 55.406 56.287 -0.105 0.000 0.904 65 K CB 0.962 33.446 32.500 -0.026 0.000 1.071 65 K HN 0.271 nan 8.250 nan 0.000 0.453 66 F N -1.070 118.939 119.950 0.099 0.000 2.969 66 F HA -0.257 4.270 4.527 -0.000 0.000 0.273 66 F C -0.340 175.526 175.800 0.110 0.000 0.986 66 F CA -0.151 57.955 58.000 0.176 0.000 0.926 66 F CB -1.689 37.466 39.000 0.258 0.000 0.887 66 F HN 0.413 nan 8.300 nan 0.000 0.816 67 C N 0.708 120.096 119.300 0.148 0.000 2.376 67 C HA 0.646 5.106 4.460 -0.000 0.000 0.335 67 C C 0.694 175.717 174.990 0.054 0.000 1.229 67 C CA -0.559 58.501 59.018 0.071 0.000 1.867 67 C CB 1.577 29.296 27.740 -0.035 0.000 2.319 67 C HN 0.454 nan 8.230 nan 0.000 0.515 68 S N 3.322 119.044 115.700 0.038 0.000 2.512 68 S HA 0.423 4.892 4.470 -0.000 0.000 0.291 68 S C -0.340 174.170 174.600 -0.152 0.000 1.151 68 S CA -0.167 57.932 58.200 -0.168 0.000 1.120 68 S CB -0.139 63.080 63.200 0.030 0.000 1.029 68 S HN 0.545 nan 8.310 nan 0.000 0.485 69 I N 2.784 123.125 120.570 -0.383 0.000 2.371 69 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 69 I C 1.212 177.245 176.117 -0.140 0.000 1.028 69 I CA -0.290 60.903 61.300 -0.178 0.000 1.345 69 I CB 0.932 38.775 38.000 -0.261 0.000 1.407 69 I HN 0.585 nan 8.210 nan 0.000 0.501 70 G N 7.191 116.002 108.800 0.017 0.000 2.616 70 G HA2 0.404 4.364 3.960 -0.000 0.000 0.268 70 G HA3 0.404 4.364 3.960 -0.000 0.000 0.268 70 G C -2.617 172.270 174.900 -0.022 0.000 1.213 70 G CA -1.062 44.045 45.100 0.011 0.000 0.926 70 G HN 0.353 nan 8.290 nan 0.000 0.523 71 P HA 0.217 nan 4.420 nan 0.000 0.275 71 P C 0.812 178.173 177.300 0.101 0.000 1.227 71 P CA 1.013 64.055 63.100 -0.096 0.000 0.781 71 P CB 1.317 32.950 31.700 -0.112 0.000 0.906 72 G N 1.301 110.240 108.800 0.230 0.000 2.253 72 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.251 72 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.251 72 G C 0.140 175.154 174.900 0.189 0.000 0.998 72 G CA 0.068 45.278 45.100 0.183 0.000 0.621 72 G HN 0.548 nan 8.290 nan 0.000 0.524 73 V N 1.825 121.892 119.914 0.254 0.000 2.752 73 V HA 0.367 4.487 4.120 -0.000 0.000 0.306 73 V C 0.821 177.013 176.094 0.165 0.000 1.099 73 V CA 1.539 63.957 62.300 0.197 0.000 1.240 73 V CB 1.083 33.047 31.823 0.236 0.000 0.887 73 V HN 0.446 nan 8.190 nan 0.000 0.499 74 T N 6.481 121.077 114.554 0.069 0.000 2.881 74 T HA 0.581 4.930 4.350 -0.000 0.000 0.291 74 T C -0.399 174.279 174.700 -0.038 0.000 0.990 74 T CA -0.271 61.822 62.100 -0.011 0.000 0.976 74 T CB 1.006 69.864 68.868 -0.018 0.000 0.970 74 T HN 0.394 nan 8.240 nan 0.000 0.438 75 I N 4.031 124.537 120.570 -0.106 0.000 2.330 75 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 75 I C -0.605 175.428 176.117 -0.139 0.000 1.001 75 I CA -0.804 60.426 61.300 -0.115 0.000 1.193 75 I CB 1.189 39.100 38.000 -0.149 0.000 1.345 75 I HN 0.484 nan 8.210 nan 0.000 0.461 76 I N 7.094 127.614 120.570 -0.083 0.000 2.321 76 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 76 I C 0.370 176.450 176.117 -0.062 0.000 0.998 76 I CA -0.200 61.082 61.300 -0.029 0.000 1.227 76 I CB 0.978 39.009 38.000 0.052 0.000 1.368 76 I HN 0.454 nan 8.210 nan 0.000 0.466 77 M N 3.907 123.457 119.600 -0.084 0.000 2.310 77 M HA 0.276 4.756 4.480 -0.000 0.000 0.241 77 M C 1.274 177.545 176.300 -0.049 0.000 1.162 77 M CA -0.154 55.067 55.300 -0.130 0.000 0.958 77 M CB 0.148 32.593 32.600 -0.258 0.000 1.348 77 M HN 0.432 nan 8.290 nan 0.000 0.541 78 N N 0.320 118.997 118.700 -0.038 0.000 2.521 78 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 78 N C 1.157 176.670 175.510 0.004 0.000 1.146 78 N CA 0.499 53.542 53.050 -0.011 0.000 0.893 78 N CB -0.056 38.438 38.487 0.012 0.000 0.975 78 N HN 0.786 nan 8.380 nan 0.000 0.451 79 G N 0.179 108.958 108.800 -0.035 0.000 2.990 79 G HA2 0.092 4.052 3.960 -0.000 0.000 0.206 79 G HA3 0.092 4.052 3.960 -0.000 0.000 0.206 79 G C 1.172 176.089 174.900 0.029 0.000 1.169 79 G CA 0.431 45.575 45.100 0.074 0.000 0.819 79 G HN 0.313 nan 8.290 nan 0.000 0.517 80 A N 0.021 122.752 122.820 -0.149 0.000 2.288 80 A HA 0.275 4.595 4.320 -0.000 0.000 0.216 80 A C 0.844 178.360 177.584 -0.112 0.000 1.199 80 A CA -0.381 51.435 52.037 -0.369 0.000 0.891 80 A CB 0.213 18.815 19.000 -0.663 0.000 0.923 80 A HN 0.274 nan 8.150 nan 0.000 0.500 81 N N 1.062 119.749 118.700 -0.021 0.000 2.525 81 N HA 0.224 4.964 4.740 -0.000 0.000 0.271 81 N C -0.575 175.035 175.510 0.167 0.000 1.194 81 N CA 0.194 53.266 53.050 0.037 0.000 0.964 81 N CB 0.252 38.747 38.487 0.013 0.000 1.126 81 N HN 0.486 nan 8.380 nan 0.000 0.452 82 H N -0.075 118.959 119.070 -0.059 0.000 2.559 82 H HA 0.287 4.842 4.556 -0.000 0.000 0.343 82 H C 0.258 175.573 175.328 -0.022 0.000 1.209 82 H CA -0.894 55.126 56.048 -0.046 0.000 1.287 82 H CB 2.045 31.776 29.762 -0.052 0.000 1.650 82 H HN 0.295 nan 8.280 nan 0.000 0.567 83 R N 1.349 121.918 120.500 0.115 0.000 2.643 83 R HA 0.039 4.379 4.340 -0.000 0.000 0.270 83 R C 0.296 176.643 176.300 0.078 0.000 1.061 83 R CA 0.239 56.382 56.100 0.072 0.000 1.107 83 R CB 0.411 30.745 30.300 0.056 0.000 0.999 83 R HN 0.685 nan 8.270 nan 0.000 0.460 84 M N 2.548 122.178 119.600 0.051 0.000 2.511 84 M HA 0.147 4.627 4.480 -0.000 0.000 0.387 84 M C -0.286 176.031 176.300 0.029 0.000 1.112 84 M CA -0.364 54.959 55.300 0.039 0.000 0.921 84 M CB 0.931 33.545 32.600 0.023 0.000 1.501 84 M HN 0.521 nan 8.290 nan 0.000 0.538 85 D N 1.064 121.482 120.400 0.029 0.000 2.347 85 D HA 0.157 4.797 4.640 -0.000 0.000 0.213 85 D C 1.005 177.318 176.300 0.022 0.000 0.985 85 D CA 0.850 54.863 54.000 0.021 0.000 0.879 85 D CB 0.509 41.320 40.800 0.019 0.000 0.919 85 D HN 0.445 nan 8.370 nan 0.000 0.526 86 G N 0.174 108.993 108.800 0.033 0.000 3.354 86 G HA2 0.260 4.220 3.960 -0.000 0.000 0.174 86 G HA3 0.260 4.220 3.960 -0.000 0.000 0.174 86 G C -0.822 174.109 174.900 0.052 0.000 1.140 86 G CA -0.252 44.868 45.100 0.035 0.000 0.897 86 G HN 0.140 nan 8.290 nan 0.000 0.685 87 S N -0.155 115.592 115.700 0.079 0.000 2.585 87 S HA 0.386 4.856 4.470 -0.000 0.000 0.273 87 S C 1.558 176.227 174.600 0.114 0.000 1.339 87 S CA 0.575 58.837 58.200 0.102 0.000 1.028 87 S CB 0.869 64.168 63.200 0.164 0.000 0.906 87 S HN 0.863 nan 8.310 nan 0.000 0.528 88 T N 1.656 116.281 114.554 0.117 0.000 3.086 88 T HA 0.164 4.514 4.350 -0.000 0.000 0.250 88 T C 0.199 175.033 174.700 0.222 0.000 1.074 88 T CA -0.125 62.070 62.100 0.158 0.000 0.988 88 T CB -0.369 68.554 68.868 0.092 0.000 0.988 88 T HN 0.561 nan 8.240 nan 0.000 0.530 89 Y N 4.351 124.628 120.300 -0.039 0.000 2.377 89 Y HA 0.379 4.929 4.550 -0.000 0.000 0.330 89 Y C -2.311 173.431 175.900 -0.264 0.000 1.108 89 Y CA -2.677 55.300 58.100 -0.205 0.000 1.308 89 Y CB 1.100 39.252 38.460 -0.513 0.000 1.216 89 Y HN 0.028 nan 8.280 nan 0.000 0.518 90 P HA 0.121 nan 4.420 nan 0.000 0.251 90 P C -0.099 177.083 177.300 -0.196 0.000 1.718 90 P CA 0.186 63.055 63.100 -0.387 0.000 1.119 90 P CB -0.296 31.110 31.700 -0.490 0.000 1.762 91 F N 2.289 122.273 119.950 0.056 0.000 2.146 91 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 91 F C 2.305 178.357 175.800 0.420 0.000 1.096 91 F CA 1.879 59.987 58.000 0.181 0.000 1.275 91 F CB -0.849 37.968 39.000 -0.306 0.000 1.008 91 F HN 0.242 nan 8.300 nan 0.000 0.480 92 N N 1.094 120.037 118.700 0.405 0.000 2.223 92 N HA -0.223 4.517 4.740 -0.000 0.000 0.185 92 N C 1.568 177.177 175.510 0.166 0.000 1.016 92 N CA 1.322 54.551 53.050 0.298 0.000 0.863 92 N CB -0.885 37.695 38.487 0.155 0.000 0.983 92 N HN 0.358 nan 8.380 nan 0.000 0.429 93 L N -1.058 120.155 121.223 -0.017 0.000 2.131 93 L HA 0.057 4.397 4.340 -0.000 0.000 0.210 93 L C 1.194 177.877 176.870 -0.311 0.000 1.092 93 L CA 1.489 56.161 54.840 -0.280 0.000 0.759 93 L CB -0.403 41.311 42.059 -0.575 0.000 0.903 93 L HN 0.152 nan 8.230 nan 0.000 0.435 94 F N -0.067 119.991 119.950 0.179 0.000 2.789 94 F HA 0.327 4.854 4.527 0.000 0.000 0.300 94 F C 1.958 177.822 175.800 0.106 0.000 1.132 94 F CA 0.391 58.487 58.000 0.161 0.000 1.404 94 F CB -0.877 38.283 39.000 0.267 0.000 1.114 94 F HN 0.265 nan 8.300 nan 0.000 0.584 95 G N 0.979 109.953 108.800 0.290 0.000 2.634 95 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.309 95 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.309 95 G C 0.489 175.434 174.900 0.074 0.000 1.265 95 G CA 0.290 45.495 45.100 0.176 0.000 0.998 95 G HN 0.402 nan 8.290 nan 0.000 0.551 96 N N 1.067 119.763 118.700 -0.008 0.000 2.699 96 N HA -0.180 4.560 4.740 -0.000 0.000 0.256 96 N C 1.497 176.930 175.510 -0.128 0.000 0.993 96 N CA 2.409 55.403 53.050 -0.093 0.000 0.759 96 N CB -1.304 37.082 38.487 -0.168 0.000 0.906 96 N HN 2.437 nan 8.380 nan 0.000 0.541 97 G N -1.488 107.304 108.800 -0.012 0.000 2.254 97 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.225 97 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.225 97 G C 0.562 175.601 174.900 0.231 0.000 1.003 97 G CA 0.320 45.450 45.100 0.049 0.000 0.622 97 G HN 0.356 nan 8.290 nan 0.000 0.507 98 W N 1.764 123.136 121.300 0.120 0.000 2.678 98 W HA 0.330 4.990 4.660 -0.000 0.000 0.256 98 W C 2.092 178.680 176.519 0.115 0.000 1.280 98 W CA 1.081 58.556 57.345 0.217 0.000 1.345 98 W CB -0.445 29.236 29.460 0.369 0.000 1.118 98 W HN 0.577 nan 8.180 nan 0.000 0.629 99 E N 0.566 120.918 120.200 0.253 0.000 2.233 99 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 99 E C 1.739 178.351 176.600 0.018 0.000 1.004 99 E CA 1.586 58.058 56.400 0.121 0.000 0.819 99 E CB -0.430 29.305 29.700 0.060 0.000 0.738 99 E HN 0.185 nan 8.360 nan 0.000 0.478 100 K N 0.152 120.489 120.400 -0.105 0.000 2.077 100 K HA -0.195 4.125 4.320 -0.000 0.000 0.213 100 K C 1.295 177.713 176.600 -0.302 0.000 1.051 100 K CA 1.637 57.741 56.287 -0.306 0.000 0.929 100 K CB -0.276 31.818 32.500 -0.676 0.000 0.715 100 K HN 0.421 nan 8.250 nan 0.000 0.451 101 H N -0.205 118.900 119.070 0.058 0.000 2.607 101 H HA 0.065 4.621 4.556 -0.000 0.000 0.288 101 H C 0.316 175.669 175.328 0.043 0.000 1.058 101 H CA -0.065 55.999 56.048 0.027 0.000 1.178 101 H CB -0.821 28.928 29.762 -0.021 0.000 1.340 101 H HN 0.240 nan 8.280 nan 0.000 0.591 102 M N 3.225 122.876 119.600 0.086 0.000 2.250 102 M HA 0.083 4.563 4.480 -0.000 0.000 0.337 102 M C -2.180 174.151 176.300 0.050 0.000 1.161 102 M CA -0.988 54.346 55.300 0.056 0.000 1.088 102 M CB 0.628 33.239 32.600 0.019 0.000 1.639 102 M HN -0.049 nan 8.290 nan 0.000 0.447 103 P HA 0.286 nan 4.420 nan 0.000 0.288 103 P C -1.690 175.622 177.300 0.020 0.000 1.267 103 P CA -0.413 62.706 63.100 0.032 0.000 0.815 103 P CB 0.640 32.355 31.700 0.025 0.000 0.989 104 K N 1.616 122.028 120.400 0.020 0.000 2.168 104 K HA 0.220 4.540 4.320 -0.000 0.000 0.258 104 K C 1.500 178.109 176.600 0.015 0.000 1.010 104 K CA -0.630 55.666 56.287 0.014 0.000 0.929 104 K CB 0.413 32.921 32.500 0.014 0.000 0.998 104 K HN 0.314 nan 8.250 nan 0.000 0.479 105 L N 1.359 122.590 121.223 0.013 0.000 2.013 105 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 105 L C 1.594 178.475 176.870 0.018 0.000 1.073 105 L CA 1.784 56.634 54.840 0.017 0.000 0.753 105 L CB -0.641 41.428 42.059 0.015 0.000 0.890 105 L HN 0.791 nan 8.230 nan 0.000 0.432 106 D N -1.463 118.946 120.400 0.015 0.000 2.384 106 D HA -0.205 4.435 4.640 -0.000 0.000 0.222 106 D C 1.766 178.076 176.300 0.016 0.000 0.976 106 D CA 0.755 54.764 54.000 0.015 0.000 0.915 106 D CB -0.191 40.616 40.800 0.012 0.000 0.896 106 D HN 0.443 nan 8.370 nan 0.000 0.523 107 Q N -0.408 119.403 119.800 0.018 0.000 2.391 107 Q HA 0.205 4.545 4.340 -0.000 0.000 0.211 107 Q C 0.516 176.531 176.000 0.024 0.000 0.908 107 Q CA -0.058 55.757 55.803 0.021 0.000 0.920 107 Q CB 0.743 29.495 28.738 0.024 0.000 1.056 107 Q HN 0.360 nan 8.270 nan 0.000 0.523 108 L N 3.511 124.749 121.223 0.024 0.000 2.367 108 L HA 0.210 4.550 4.340 -0.000 0.000 0.275 108 L C -2.164 174.722 176.870 0.026 0.000 1.129 108 L CA -1.905 52.952 54.840 0.028 0.000 0.839 108 L CB 0.598 42.675 42.059 0.030 0.000 1.133 108 L HN -0.111 nan 8.230 nan 0.000 0.453 109 P HA 0.205 nan 4.420 nan 0.000 0.274 109 P C -0.720 176.589 177.300 0.016 0.000 1.291 109 P CA 0.213 63.324 63.100 0.018 0.000 0.815 109 P CB 0.110 31.820 31.700 0.015 0.000 0.897 110 I N 4.146 124.725 120.570 0.015 0.000 2.359 110 I HA 0.205 4.375 4.170 -0.000 0.000 0.284 110 I C 1.405 177.526 176.117 0.007 0.000 1.018 110 I CA -0.681 60.628 61.300 0.015 0.000 1.173 110 I CB 1.549 39.562 38.000 0.022 0.000 1.326 110 I HN 0.120 nan 8.210 nan 0.000 0.462 111 K N 4.225 124.624 120.400 -0.001 0.000 2.283 111 K HA 0.108 4.428 4.320 -0.000 0.000 0.202 111 K C 0.958 177.553 176.600 -0.007 0.000 1.048 111 K CA 0.620 56.903 56.287 -0.007 0.000 0.948 111 K CB 0.070 32.561 32.500 -0.015 0.000 0.742 111 K HN 0.979 nan 8.250 nan 0.000 0.458 112 G N 1.114 109.911 108.800 -0.005 0.000 2.362 112 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.517 112 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.517 112 G C -1.624 173.269 174.900 -0.012 0.000 1.256 112 G CA -0.794 44.303 45.100 -0.005 0.000 1.027 112 G HN 0.052 nan 8.290 nan 0.000 0.491 113 D N 0.637 121.030 120.400 -0.013 0.000 2.304 113 D HA 0.573 5.213 4.640 -0.000 0.000 0.247 113 D C 0.348 176.626 176.300 -0.038 0.000 1.089 113 D CA 0.461 54.448 54.000 -0.022 0.000 0.910 113 D CB 1.233 42.026 40.800 -0.011 0.000 1.199 113 D HN 0.419 nan 8.370 nan 0.000 0.426 114 T N 1.848 116.366 114.554 -0.059 0.000 2.749 114 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 114 T C 0.322 174.988 174.700 -0.057 0.000 0.970 114 T CA -0.436 61.624 62.100 -0.066 0.000 0.980 114 T CB 0.463 69.275 68.868 -0.094 0.000 0.924 114 T HN 0.153 nan 8.240 nan 0.000 0.456 115 I N 3.897 124.437 120.570 -0.050 0.000 2.468 115 I HA 0.428 4.598 4.170 -0.000 0.000 0.285 115 I C -0.609 175.471 176.117 -0.061 0.000 1.039 115 I CA -0.656 60.614 61.300 -0.050 0.000 1.074 115 I CB 1.638 39.613 38.000 -0.041 0.000 1.228 115 I HN 0.499 nan 8.210 nan 0.000 0.436 116 I N 5.503 126.032 120.570 -0.069 0.000 2.321 116 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 116 I C 1.192 177.234 176.117 -0.125 0.000 0.998 116 I CA -0.217 61.032 61.300 -0.086 0.000 1.227 116 I CB 1.429 39.386 38.000 -0.072 0.000 1.368 116 I HN 0.659 nan 8.210 nan 0.000 0.466 117 G N 6.137 114.843 108.800 -0.158 0.000 2.443 117 G HA2 0.034 3.994 3.960 -0.000 0.000 0.286 117 G HA3 0.034 3.994 3.960 -0.000 0.000 0.286 117 G C 0.010 174.702 174.900 -0.347 0.000 1.393 117 G CA -0.445 44.510 45.100 -0.242 0.000 1.080 117 G HN 0.662 nan 8.290 nan 0.000 0.566 118 N N -0.216 118.116 118.700 -0.613 0.000 2.472 118 N HA 0.232 4.972 4.740 -0.000 0.000 0.289 118 N C -0.398 174.645 175.510 -0.777 0.000 1.156 118 N CA -0.256 52.299 53.050 -0.826 0.000 0.940 118 N CB 1.507 39.012 38.487 -1.637 0.000 1.200 118 N HN 0.571 nan 8.380 nan 0.000 0.511 119 D N -0.067 120.090 120.400 -0.405 0.000 2.686 119 D HA -0.168 4.472 4.640 -0.000 0.000 0.235 119 D C -1.365 174.880 176.300 -0.092 0.000 1.160 119 D CA 0.530 54.477 54.000 -0.088 0.000 0.645 119 D CB -0.729 40.095 40.800 0.039 0.000 1.039 119 D HN 0.142 nan 8.370 nan 0.000 0.423 120 V N 1.173 121.034 119.914 -0.088 0.000 2.483 120 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 120 V C 0.029 176.194 176.094 0.119 0.000 1.035 120 V CA -0.736 61.540 62.300 -0.041 0.000 0.896 120 V CB 1.569 33.325 31.823 -0.112 0.000 0.986 120 V HN 0.350 nan 8.190 nan 0.000 0.447 121 W N 7.034 128.295 121.300 -0.065 0.000 2.417 121 W HA 0.707 5.367 4.660 -0.000 0.000 0.315 121 W C -1.051 175.436 176.519 -0.053 0.000 1.045 121 W CA -1.709 55.611 57.345 -0.041 0.000 1.221 121 W CB 0.994 30.453 29.460 -0.003 0.000 1.309 121 W HN 0.374 nan 8.180 nan 0.000 0.453 122 I N 7.218 127.831 120.570 0.072 0.000 2.382 122 I HA 0.355 4.525 4.170 -0.000 0.000 0.286 122 I C 1.173 177.165 176.117 -0.208 0.000 1.002 122 I CA -0.936 60.273 61.300 -0.151 0.000 1.135 122 I CB 0.946 38.918 38.000 -0.046 0.000 1.288 122 I HN 0.596 nan 8.210 nan 0.000 0.448 123 G N 5.323 113.869 108.800 -0.422 0.000 2.716 123 G HA2 0.087 4.047 3.960 -0.000 0.000 0.251 123 G HA3 0.087 4.047 3.960 -0.000 0.000 0.251 123 G C -0.016 174.831 174.900 -0.088 0.000 1.224 123 G CA -0.560 44.364 45.100 -0.294 0.000 0.891 123 G HN 0.767 nan 8.290 nan 0.000 0.561 124 K N -0.288 120.095 120.400 -0.029 0.000 2.414 124 K HA 0.067 4.387 4.320 -0.000 0.000 0.272 124 K C -0.424 176.178 176.600 0.002 0.000 0.993 124 K CA 0.338 56.631 56.287 0.010 0.000 0.964 124 K CB 0.471 32.984 32.500 0.020 0.000 0.925 124 K HN 0.423 nan 8.250 nan 0.000 0.487 125 D N -0.200 120.220 120.400 0.033 0.000 2.811 125 D HA -0.142 4.497 4.640 -0.000 0.000 0.231 125 D C -0.559 175.745 176.300 0.007 0.000 1.157 125 D CA 0.755 54.772 54.000 0.028 0.000 0.716 125 D CB -1.336 39.474 40.800 0.017 0.000 1.077 125 D HN 0.325 nan 8.370 nan 0.000 0.428 126 V N 0.743 120.659 119.914 0.003 0.000 2.530 126 V HA 0.223 4.343 4.120 -0.000 0.000 0.282 126 V C 0.867 176.961 176.094 -0.001 0.000 1.048 126 V CA -0.492 61.797 62.300 -0.018 0.000 0.997 126 V CB 1.965 33.763 31.823 -0.041 0.000 0.987 126 V HN -0.065 nan 8.190 nan 0.000 0.477 127 V N 6.960 126.868 119.914 -0.011 0.000 2.398 127 V HA 0.459 4.578 4.120 -0.000 0.000 0.286 127 V C -0.084 175.998 176.094 -0.019 0.000 1.026 127 V CA -0.370 61.924 62.300 -0.009 0.000 0.868 127 V CB 1.603 33.421 31.823 -0.007 0.000 0.982 127 V HN 0.654 nan 8.190 nan 0.000 0.443 128 I N 6.025 126.582 120.570 -0.022 0.000 2.354 128 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 128 I C 0.167 176.262 176.117 -0.037 0.000 1.007 128 I CA -0.335 60.946 61.300 -0.031 0.000 1.167 128 I CB 1.317 39.297 38.000 -0.032 0.000 1.320 128 I HN 0.416 nan 8.210 nan 0.000 0.458 129 M N 7.276 126.856 119.600 -0.034 0.000 2.198 129 M HA 0.293 4.773 4.480 -0.000 0.000 0.315 129 M C -2.274 174.000 176.300 -0.044 0.000 1.134 129 M CA -2.533 52.747 55.300 -0.034 0.000 1.171 129 M CB -0.758 31.824 32.600 -0.031 0.000 1.413 129 M HN 0.130 nan 8.290 nan 0.000 0.467 130 P HA 0.231 nan 4.420 nan 0.000 0.271 130 P C 0.408 177.683 177.300 -0.043 0.000 1.216 130 P CA 0.346 63.415 63.100 -0.052 0.000 0.776 130 P CB 0.321 31.994 31.700 -0.045 0.000 0.881 131 G N 0.936 109.708 108.800 -0.046 0.000 2.256 131 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.272 131 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.272 131 G C -0.168 174.712 174.900 -0.033 0.000 1.076 131 G CA -0.195 44.884 45.100 -0.035 0.000 0.882 131 G HN 0.481 nan 8.290 nan 0.000 0.497 132 V N -0.153 119.737 119.914 -0.040 0.000 2.881 132 V HA 0.815 4.935 4.120 -0.000 0.000 0.316 132 V C -0.146 175.925 176.094 -0.038 0.000 1.070 132 V CA -1.114 61.164 62.300 -0.037 0.000 0.976 132 V CB 2.124 33.923 31.823 -0.040 0.000 1.038 132 V HN 0.247 nan 8.190 nan 0.000 0.446 133 K N 3.546 123.925 120.400 -0.035 0.000 2.426 133 K HA 0.638 4.958 4.320 -0.000 0.000 0.254 133 K C -1.262 175.312 176.600 -0.042 0.000 0.936 133 K CA -0.285 55.980 56.287 -0.037 0.000 0.801 133 K CB 2.459 34.943 32.500 -0.027 0.000 1.139 133 K HN 0.529 nan 8.250 nan 0.000 0.424 134 I N 1.759 122.296 120.570 -0.056 0.000 2.382 134 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 134 I C 0.844 176.909 176.117 -0.086 0.000 1.002 134 I CA -0.867 60.393 61.300 -0.067 0.000 1.135 134 I CB 1.915 39.871 38.000 -0.074 0.000 1.288 134 I HN 0.583 nan 8.210 nan 0.000 0.448 135 G N 4.524 113.278 108.800 -0.077 0.000 2.594 135 G HA2 0.101 4.061 3.960 -0.000 0.000 0.243 135 G HA3 0.101 4.061 3.960 -0.000 0.000 0.243 135 G C -0.148 174.645 174.900 -0.179 0.000 1.229 135 G CA -0.462 44.585 45.100 -0.088 0.000 0.843 135 G HN 0.576 nan 8.290 nan 0.000 0.578 136 D N -0.151 120.118 120.400 -0.217 0.000 2.478 136 D HA 0.218 4.858 4.640 -0.000 0.000 0.234 136 D C 1.516 177.431 176.300 -0.642 0.000 1.154 136 D CA 1.662 55.405 54.000 -0.430 0.000 0.874 136 D CB 0.709 41.282 40.800 -0.378 0.000 1.198 136 D HN 0.850 nan 8.370 nan 0.000 0.455 137 G N 0.580 108.940 108.800 -0.733 0.000 2.180 137 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.263 137 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.263 137 G C 0.549 175.099 174.900 -0.583 0.000 0.989 137 G CA 0.658 45.191 45.100 -0.944 0.000 0.692 137 G HN 0.840 nan 8.290 nan 0.000 0.526 138 A N -0.767 121.848 122.820 -0.343 0.000 2.296 138 A HA 0.792 5.112 4.320 -0.000 0.000 0.264 138 A C 0.325 177.863 177.584 -0.076 0.000 1.097 138 A CA 0.115 52.052 52.037 -0.166 0.000 0.811 138 A CB 0.591 19.513 19.000 -0.130 0.000 1.072 138 A HN 0.856 nan 8.150 nan 0.000 0.495 139 I N 0.554 121.087 120.570 -0.062 0.000 2.534 139 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 139 I C -1.194 174.817 176.117 -0.176 0.000 1.077 139 I CA -0.578 60.681 61.300 -0.068 0.000 1.051 139 I CB 2.174 40.176 38.000 0.002 0.000 1.234 139 I HN 0.274 nan 8.210 nan 0.000 0.425 140 V N 5.335 125.087 119.914 -0.270 0.000 2.384 140 V HA 0.527 4.647 4.120 -0.000 0.000 0.287 140 V C 0.596 176.468 176.094 -0.371 0.000 1.020 140 V CA -0.645 61.501 62.300 -0.256 0.000 0.850 140 V CB 1.578 33.290 31.823 -0.185 0.000 0.987 140 V HN 0.833 nan 8.190 nan 0.000 0.436 141 A N 4.264 126.914 122.820 -0.283 0.000 2.462 141 A HA 0.669 4.989 4.320 -0.000 0.000 0.243 141 A C 0.909 178.356 177.584 -0.228 0.000 1.076 141 A CA 0.366 52.235 52.037 -0.281 0.000 0.773 141 A CB 0.200 19.092 19.000 -0.180 0.000 1.010 141 A HN 1.474 nan 8.150 nan 0.000 0.493 142 A N 2.425 125.112 122.820 -0.221 0.000 2.547 142 A HA 0.300 4.620 4.320 -0.000 0.000 0.233 142 A C 0.991 178.521 177.584 -0.092 0.000 1.067 142 A CA 0.541 52.495 52.037 -0.139 0.000 0.763 142 A CB -0.306 18.635 19.000 -0.097 0.000 1.007 142 A HN 1.321 nan 8.150 nan 0.000 0.506 143 N N -0.502 118.161 118.700 -0.061 0.000 2.725 143 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 143 N C -0.096 175.385 175.510 -0.048 0.000 1.103 143 N CA 1.242 54.267 53.050 -0.042 0.000 0.707 143 N CB -1.297 37.169 38.487 -0.034 0.000 1.043 143 N HN 0.597 nan 8.380 nan 0.000 0.553 144 S N -0.505 115.158 115.700 -0.061 0.000 2.730 144 S HA 0.672 5.142 4.470 -0.000 0.000 0.284 144 S C 0.434 175.008 174.600 -0.044 0.000 1.153 144 S CA -0.505 57.660 58.200 -0.059 0.000 0.995 144 S CB 2.686 65.839 63.200 -0.079 0.000 1.058 144 S HN 0.041 nan 8.310 nan 0.000 0.552 145 V N 2.186 122.076 119.914 -0.041 0.000 2.498 145 V HA 0.253 4.373 4.120 -0.000 0.000 0.283 145 V C -0.878 175.195 176.094 -0.036 0.000 1.015 145 V CA -0.647 61.633 62.300 -0.033 0.000 0.867 145 V CB 1.588 33.395 31.823 -0.027 0.000 1.025 145 V HN 0.648 nan 8.190 nan 0.000 0.441 146 V N 6.203 126.094 119.914 -0.038 0.000 2.387 146 V HA 0.118 4.238 4.120 -0.000 0.000 0.260 146 V C 1.091 177.164 176.094 -0.034 0.000 1.054 146 V CA 0.292 62.569 62.300 -0.039 0.000 0.967 146 V CB 1.092 32.889 31.823 -0.043 0.000 1.036 146 V HN 0.795 nan 8.190 nan 0.000 0.481 147 V N 2.097 121.992 119.914 -0.032 0.000 3.644 147 V HA 0.357 4.476 4.120 -0.000 0.000 0.267 147 V C 0.488 176.566 176.094 -0.027 0.000 1.277 147 V CA 0.352 62.635 62.300 -0.029 0.000 1.096 147 V CB -0.686 31.121 31.823 -0.027 0.000 0.828 147 V HN 0.864 nan 8.190 nan 0.000 0.446 148 K N -0.824 119.560 120.400 -0.027 0.000 2.495 148 K HA 0.619 4.939 4.320 -0.000 0.000 0.268 148 K C -1.477 175.108 176.600 -0.026 0.000 1.008 148 K CA -0.925 55.348 56.287 -0.024 0.000 0.882 148 K CB 0.674 33.163 32.500 -0.020 0.000 1.443 148 K HN -0.111 nan 8.250 nan 0.000 0.447 149 D N 0.252 120.638 120.400 -0.022 0.000 2.364 149 D HA 0.178 4.818 4.640 -0.000 0.000 0.236 149 D C -0.330 175.957 176.300 -0.023 0.000 1.221 149 D CA 0.386 54.372 54.000 -0.022 0.000 0.891 149 D CB 0.340 41.131 40.800 -0.015 0.000 1.190 149 D HN 0.408 nan 8.370 nan 0.000 0.449 150 I N 0.741 121.296 120.570 -0.025 0.000 2.548 150 I HA 0.344 4.513 4.170 -0.000 0.000 0.287 150 I C -0.047 176.060 176.117 -0.016 0.000 1.103 150 I CA -0.920 60.365 61.300 -0.025 0.000 1.049 150 I CB 1.785 39.761 38.000 -0.040 0.000 1.232 150 I HN 0.343 nan 8.210 nan 0.000 0.429 151 A N 7.950 130.771 122.820 0.001 0.000 2.429 151 A HA 0.474 4.794 4.320 -0.000 0.000 0.242 151 A C -2.484 175.116 177.584 0.027 0.000 1.088 151 A CA -0.717 51.335 52.037 0.024 0.000 0.784 151 A CB -0.534 18.490 19.000 0.041 0.000 1.038 151 A HN 0.386 nan 8.150 nan 0.000 0.501 152 P HA 0.299 nan 4.420 nan 0.000 0.275 152 P C -0.695 176.722 177.300 0.196 0.000 1.227 152 P CA 0.368 63.511 63.100 0.073 0.000 0.781 152 P CB -0.051 31.750 31.700 0.169 0.000 0.906 153 Y N -1.494 118.846 120.300 0.066 0.000 4.177 153 Y HA -0.216 4.334 4.550 -0.000 0.000 0.227 153 Y C 0.435 176.331 175.900 -0.007 0.000 1.154 153 Y CA 0.284 58.422 58.100 0.063 0.000 1.887 153 Y CB -1.648 36.906 38.460 0.157 0.000 1.594 153 Y HN 0.342 nan 8.280 nan 0.000 0.668 154 M N 0.646 120.279 119.600 0.054 0.000 2.363 154 M HA 0.455 4.935 4.480 -0.000 0.000 0.343 154 M C -0.185 176.099 176.300 -0.028 0.000 1.165 154 M CA -0.927 54.382 55.300 0.016 0.000 1.046 154 M CB 1.543 34.149 32.600 0.010 0.000 1.648 154 M HN 0.228 nan 8.290 nan 0.000 0.452 155 L N 2.793 123.993 121.223 -0.039 0.000 2.264 155 L HA 0.796 5.136 4.340 -0.000 0.000 0.289 155 L C -0.786 176.047 176.870 -0.062 0.000 1.044 155 L CA 0.085 54.888 54.840 -0.061 0.000 0.807 155 L CB 0.836 42.859 42.059 -0.060 0.000 1.192 155 L HN 0.783 nan 8.230 nan 0.000 0.425 156 A N 3.251 126.022 122.820 -0.081 0.000 2.423 156 A HA 1.023 5.343 4.320 -0.000 0.000 0.304 156 A C -0.264 177.265 177.584 -0.092 0.000 1.104 156 A CA -0.041 51.952 52.037 -0.074 0.000 0.757 156 A CB 1.606 20.567 19.000 -0.065 0.000 1.313 156 A HN 1.165 nan 8.150 nan 0.000 0.423 157 G N -1.482 107.273 108.800 -0.075 0.000 2.523 157 G HA2 0.824 4.784 3.960 -0.000 0.000 0.291 157 G HA3 0.824 4.784 3.960 -0.000 0.000 0.291 157 G C -0.130 174.736 174.900 -0.058 0.000 1.450 157 G CA 0.451 45.503 45.100 -0.079 0.000 0.790 157 G HN 2.601 nan 8.290 nan 0.000 0.496 158 G N -0.217 108.550 108.800 -0.056 0.000 2.483 158 G HA2 0.390 4.349 3.960 -0.000 0.000 0.521 158 G HA3 0.390 4.349 3.960 -0.000 0.000 0.521 158 G C -1.127 173.750 174.900 -0.038 0.000 1.278 158 G CA 0.101 45.176 45.100 -0.042 0.000 0.965 158 G HN 1.927 nan 8.290 nan 0.000 0.504 159 N N 1.089 119.770 118.700 -0.031 0.000 2.629 159 N HA 0.509 5.249 4.740 -0.000 0.000 0.277 159 N C -2.180 173.316 175.510 -0.024 0.000 1.188 159 N CA -0.834 52.199 53.050 -0.027 0.000 0.835 159 N CB 1.419 39.891 38.487 -0.025 0.000 1.420 159 N HN 0.706 nan 8.380 nan 0.000 0.542 160 P HA 0.313 nan 4.420 nan 0.000 0.271 160 P C -0.423 176.859 177.300 -0.030 0.000 1.216 160 P CA -0.473 62.612 63.100 -0.026 0.000 0.776 160 P CB 0.774 32.460 31.700 -0.024 0.000 0.881 161 A N 3.462 126.261 122.820 -0.035 0.000 2.511 161 A HA 0.199 4.519 4.320 -0.000 0.000 0.242 161 A C 0.280 177.843 177.584 -0.036 0.000 1.069 161 A CA -0.021 51.991 52.037 -0.041 0.000 0.763 161 A CB -0.381 18.589 19.000 -0.050 0.000 1.001 161 A HN 0.649 nan 8.150 nan 0.000 0.498 162 N N 1.177 119.855 118.700 -0.036 0.000 2.229 162 N HA 0.246 4.986 4.740 -0.000 0.000 0.298 162 N C -1.047 174.444 175.510 -0.032 0.000 1.114 162 N CA -0.544 52.488 53.050 -0.029 0.000 0.776 162 N CB 1.685 40.157 38.487 -0.024 0.000 1.501 162 N HN 0.747 nan 8.380 nan 0.000 0.474 163 E N 1.053 121.238 120.200 -0.025 0.000 2.376 163 E HA 0.094 4.444 4.350 -0.000 0.000 0.266 163 E C 0.638 177.225 176.600 -0.021 0.000 1.009 163 E CA 0.274 56.661 56.400 -0.023 0.000 0.902 163 E CB 1.061 30.754 29.700 -0.012 0.000 0.972 163 E HN 0.483 nan 8.360 nan 0.000 0.439 164 I N 2.576 123.131 120.570 -0.025 0.000 3.136 164 I HA 0.061 4.231 4.170 -0.000 0.000 0.262 164 I C 0.510 176.619 176.117 -0.015 0.000 1.132 164 I CA 0.305 61.591 61.300 -0.022 0.000 1.450 164 I CB 0.359 38.341 38.000 -0.030 0.000 1.315 164 I HN 0.363 nan 8.210 nan 0.000 0.460 165 K N 1.163 121.553 120.400 -0.016 0.000 2.583 165 K HA 0.270 4.590 4.320 -0.000 0.000 0.260 165 K C -1.424 175.168 176.600 -0.013 0.000 0.931 165 K CA -0.614 55.667 56.287 -0.010 0.000 0.849 165 K CB 1.412 33.906 32.500 -0.011 0.000 1.347 165 K HN -0.063 nan 8.250 nan 0.000 0.425 166 Q N 2.846 122.649 119.800 0.004 0.000 2.286 166 Q HA 0.041 4.381 4.340 -0.000 0.000 0.290 166 Q C 0.860 176.837 176.000 -0.039 0.000 1.049 166 Q CA 0.387 56.199 55.803 0.014 0.000 0.923 166 Q CB 0.896 29.663 28.738 0.048 0.000 1.183 166 Q HN 0.485 nan 8.270 nan 0.000 0.383 167 R N 1.956 122.390 120.500 -0.110 0.000 2.096 167 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 167 R C -0.003 175.972 176.300 -0.543 0.000 1.127 167 R CA 1.172 57.028 56.100 -0.406 0.000 0.968 167 R CB 0.171 30.119 30.300 -0.588 0.000 0.861 167 R HN 0.442 nan 8.270 nan 0.000 0.440 168 F N -0.237 119.758 119.950 0.075 0.000 2.675 168 F HA 0.164 4.691 4.527 -0.000 0.000 0.324 168 F C -0.112 175.696 175.800 0.013 0.000 1.106 168 F CA -1.656 56.360 58.000 0.026 0.000 0.970 168 F CB 0.838 39.826 39.000 -0.020 0.000 1.385 168 F HN -0.055 nan 8.300 nan 0.000 0.489 169 D N 1.001 121.535 120.400 0.223 0.000 2.382 169 D HA -0.020 4.620 4.640 -0.000 0.000 0.240 169 D C 0.549 176.902 176.300 0.089 0.000 1.146 169 D CA -0.207 53.860 54.000 0.113 0.000 0.897 169 D CB 1.275 42.118 40.800 0.071 0.000 1.197 169 D HN 0.428 nan 8.370 nan 0.000 0.432 170 Q N 1.109 120.947 119.800 0.064 0.000 2.082 170 Q HA -0.227 4.113 4.340 -0.000 0.000 0.211 170 Q C 1.381 177.396 176.000 0.025 0.000 1.002 170 Q CA 1.553 57.385 55.803 0.049 0.000 0.868 170 Q CB -0.544 28.218 28.738 0.040 0.000 0.931 170 Q HN 0.657 nan 8.270 nan 0.000 0.414 171 D N -0.650 119.758 120.400 0.013 0.000 2.421 171 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 171 D C 1.750 178.029 176.300 -0.036 0.000 1.022 171 D CA 2.585 56.580 54.000 -0.009 0.000 0.871 171 D CB -0.132 40.660 40.800 -0.012 0.000 1.026 171 D HN 0.285 nan 8.370 nan 0.000 0.462 172 T N 1.407 115.924 114.554 -0.061 0.000 2.592 172 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 172 T C 2.211 176.817 174.700 -0.156 0.000 1.060 172 T CA 2.013 64.027 62.100 -0.143 0.000 1.167 172 T CB -0.588 68.143 68.868 -0.228 0.000 0.863 172 T HN 0.240 nan 8.240 nan 0.000 0.431 173 I N 1.452 121.958 120.570 -0.107 0.000 2.113 173 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 173 I C 2.333 178.411 176.117 -0.065 0.000 1.064 173 I CA 1.828 63.043 61.300 -0.141 0.000 1.320 173 I CB -0.698 37.299 38.000 -0.005 0.000 1.028 173 I HN 0.366 nan 8.210 nan 0.000 0.406 174 N N 0.279 118.970 118.700 -0.015 0.000 2.061 174 N HA -0.262 4.478 4.740 -0.000 0.000 0.193 174 N C 1.842 177.345 175.510 -0.011 0.000 1.030 174 N CA 1.517 54.571 53.050 0.007 0.000 0.856 174 N CB -0.199 38.294 38.487 0.010 0.000 1.023 174 N HN 0.524 nan 8.380 nan 0.000 0.424 175 Q N 0.802 120.579 119.800 -0.039 0.000 2.046 175 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 175 Q C 2.241 178.204 176.000 -0.061 0.000 0.975 175 Q CA 0.910 56.687 55.803 -0.044 0.000 0.836 175 Q CB -0.353 28.351 28.738 -0.057 0.000 0.896 175 Q HN 0.436 nan 8.270 nan 0.000 0.428 176 L N 0.659 121.821 121.223 -0.102 0.000 1.989 176 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 176 L C 2.306 179.149 176.870 -0.046 0.000 1.071 176 L CA 1.142 55.914 54.840 -0.113 0.000 0.749 176 L CB -0.318 41.584 42.059 -0.262 0.000 0.890 176 L HN 0.235 nan 8.230 nan 0.000 0.431 177 L N -0.746 120.509 121.223 0.052 0.000 2.549 177 L HA -0.167 4.173 4.340 -0.000 0.000 0.229 177 L C 1.730 178.627 176.870 0.046 0.000 1.158 177 L CA 0.425 55.356 54.840 0.152 0.000 0.842 177 L CB -0.327 41.847 42.059 0.192 0.000 0.952 177 L HN 0.276 nan 8.230 nan 0.000 0.452 178 D N -0.253 120.138 120.400 -0.014 0.000 2.490 178 D HA 0.035 4.675 4.640 -0.000 0.000 0.244 178 D C 2.213 178.486 176.300 -0.046 0.000 0.979 178 D CA 0.599 54.590 54.000 -0.015 0.000 0.924 178 D CB 0.275 41.076 40.800 0.001 0.000 1.075 178 D HN 0.137 nan 8.370 nan 0.000 0.488 179 I N 0.772 121.300 120.570 -0.069 0.000 2.151 179 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 179 I C 0.842 176.843 176.117 -0.193 0.000 1.080 179 I CA 1.021 62.307 61.300 -0.022 0.000 1.339 179 I CB -0.248 37.740 38.000 -0.019 0.000 1.039 179 I HN 0.006 nan 8.210 nan 0.000 0.409 180 K N 0.593 120.632 120.400 -0.602 0.000 3.150 180 K HA -0.205 4.115 4.320 -0.000 0.000 0.267 180 K C 0.837 176.542 176.600 -1.492 0.000 1.028 180 K CA 0.473 56.053 56.287 -1.177 0.000 0.753 180 K CB -1.315 30.859 32.500 -0.544 0.000 1.288 180 K HN 0.738 nan 8.250 nan 0.000 0.473 181 W N -0.053 120.263 121.300 -1.641 0.000 2.321 181 W HA -0.270 4.389 4.660 -0.000 0.000 0.285 181 W C 1.066 176.905 176.519 -1.134 0.000 1.213 181 W CA 1.535 57.603 57.345 -2.128 0.000 1.205 181 W CB -1.326 27.081 29.460 -1.756 0.000 1.134 181 W HN 0.509 nan 8.180 nan 0.000 0.549 182 W N 1.479 121.913 121.300 -1.443 0.000 2.525 182 W HA 0.031 4.691 4.660 -0.000 0.000 0.259 182 W C 1.435 177.796 176.519 -0.264 0.000 1.253 182 W CA 1.012 57.747 57.345 -1.016 0.000 1.262 182 W CB -1.765 27.116 29.460 -0.966 0.000 1.122 182 W HN -0.224 nan 8.180 nan 0.000 0.607 183 N N -0.624 117.960 118.700 -0.194 0.000 2.299 183 N HA -0.026 4.714 4.740 -0.000 0.000 0.187 183 N C -0.088 175.575 175.510 0.254 0.000 1.099 183 N CA 0.159 53.266 53.050 0.095 0.000 0.867 183 N CB -0.246 38.277 38.487 0.061 0.000 0.974 183 N HN 0.002 nan 8.380 nan 0.000 0.477 184 W N 2.220 123.551 121.300 0.052 0.000 2.150 184 W HA 0.265 4.925 4.660 -0.000 0.000 0.341 184 W C -1.907 174.680 176.519 0.114 0.000 1.276 184 W CA -2.358 55.029 57.345 0.071 0.000 1.238 184 W CB -1.083 28.424 29.460 0.078 0.000 1.128 184 W HN -0.096 nan 8.180 nan 0.000 0.581 185 P HA -0.032 nan 4.420 nan 0.000 0.266 185 P C 1.215 178.660 177.300 0.241 0.000 1.215 185 P CA 0.196 63.421 63.100 0.208 0.000 0.763 185 P CB 0.377 32.146 31.700 0.115 0.000 0.806 186 I N 3.632 124.349 120.570 0.246 0.000 2.224 186 I HA -0.460 3.710 4.170 -0.000 0.000 0.223 186 I C 1.348 177.573 176.117 0.181 0.000 0.979 186 I CA 2.040 63.484 61.300 0.240 0.000 1.295 186 I CB -0.305 37.837 38.000 0.237 0.000 1.002 186 I HN 0.373 nan 8.210 nan 0.000 0.381 187 D N -0.020 120.460 120.400 0.133 0.000 2.640 187 D HA -0.268 4.372 4.640 -0.000 0.000 0.193 187 D C 2.211 178.558 176.300 0.079 0.000 1.063 187 D CA 2.196 56.250 54.000 0.090 0.000 0.923 187 D CB -0.767 40.074 40.800 0.067 0.000 0.883 187 D HN 0.418 nan 8.370 nan 0.000 0.463 188 I N 0.318 120.947 120.570 0.097 0.000 2.286 188 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 188 I C 2.610 178.832 176.117 0.174 0.000 1.104 188 I CA 0.329 61.670 61.300 0.068 0.000 1.397 188 I CB -0.763 37.228 38.000 -0.015 0.000 1.072 188 I HN 0.142 nan 8.210 nan 0.000 0.417 189 I N 0.725 121.460 120.570 0.275 0.000 2.315 189 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 189 I C 2.377 178.539 176.117 0.074 0.000 1.117 189 I CA 1.264 62.706 61.300 0.236 0.000 1.404 189 I CB -0.679 37.447 38.000 0.210 0.000 1.071 189 I HN 0.320 nan 8.210 nan 0.000 0.419 190 N N 1.067 119.809 118.700 0.071 0.000 2.205 190 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 190 N C 1.448 176.965 175.510 0.013 0.000 1.015 190 N CA 1.279 54.348 53.050 0.030 0.000 0.862 190 N CB -0.220 38.295 38.487 0.046 0.000 0.986 190 N HN 0.544 nan 8.380 nan 0.000 0.429 191 E N -0.005 120.211 120.200 0.026 0.000 2.478 191 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 191 E C 0.266 176.867 176.600 0.000 0.000 1.045 191 E CA 0.216 56.621 56.400 0.007 0.000 0.868 191 E CB 0.144 29.846 29.700 0.003 0.000 0.885 191 E HN 0.361 nan 8.360 nan 0.000 0.505 192 N N 0.258 118.964 118.700 0.010 0.000 2.170 192 N HA 0.158 4.898 4.740 -0.000 0.000 0.222 192 N C 1.475 176.917 175.510 -0.113 0.000 1.218 192 N CA -0.018 53.024 53.050 -0.012 0.000 0.889 192 N CB 0.690 39.237 38.487 0.101 0.000 1.083 192 N HN 0.116 nan 8.380 nan 0.000 0.520 193 I N 1.416 121.906 120.570 -0.135 0.000 2.143 193 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 193 I C 1.714 177.712 176.117 -0.199 0.000 1.068 193 I CA 1.531 62.703 61.300 -0.214 0.000 1.326 193 I CB -0.108 37.803 38.000 -0.149 0.000 1.028 193 I HN 0.039 nan 8.210 nan 0.000 0.412 194 D N 0.921 121.244 120.400 -0.128 0.000 2.123 194 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 194 D C 2.160 178.385 176.300 -0.125 0.000 0.992 194 D CA 1.310 55.245 54.000 -0.109 0.000 0.833 194 D CB -0.203 40.554 40.800 -0.073 0.000 0.954 194 D HN 0.406 nan 8.370 nan 0.000 0.455 195 K N 0.244 120.569 120.400 -0.125 0.000 2.148 195 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 195 K C 2.312 178.794 176.600 -0.197 0.000 1.050 195 K CA 0.482 56.694 56.287 -0.125 0.000 0.942 195 K CB 0.074 32.526 32.500 -0.082 0.000 0.724 195 K HN 0.238 nan 8.250 nan 0.000 0.446 196 I N 0.913 121.298 120.570 -0.307 0.000 2.406 196 I HA -0.209 3.961 4.170 -0.000 0.000 0.249 196 I C 2.122 178.030 176.117 -0.348 0.000 1.122 196 I CA 0.777 61.776 61.300 -0.502 0.000 1.431 196 I CB -0.103 37.340 38.000 -0.928 0.000 1.087 196 I HN 0.047 nan 8.210 nan 0.000 0.424 197 L N 0.878 121.947 121.223 -0.257 0.000 2.201 197 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 197 L C 1.406 178.225 176.870 -0.085 0.000 1.105 197 L CA 1.170 55.919 54.840 -0.152 0.000 0.775 197 L CB -0.410 41.573 42.059 -0.126 0.000 0.913 197 L HN 0.455 nan 8.230 nan 0.000 0.440 198 D N -3.555 116.787 120.400 -0.097 0.000 2.479 198 D HA -0.002 4.638 4.640 -0.000 0.000 0.218 198 D C 0.543 176.788 176.300 -0.092 0.000 1.177 198 D CA -0.264 53.698 54.000 -0.062 0.000 0.830 198 D CB -0.065 40.702 40.800 -0.054 0.000 1.014 198 D HN -0.024 nan 8.370 nan 0.000 0.503 199 N N -0.354 118.266 118.700 -0.134 0.000 2.900 199 N HA -0.243 4.497 4.740 -0.000 0.000 0.240 199 N C 0.929 176.338 175.510 -0.170 0.000 0.953 199 N CA 1.291 54.225 53.050 -0.192 0.000 0.950 199 N CB -1.779 36.526 38.487 -0.303 0.000 1.102 199 N HN 0.379 nan 8.380 nan 0.000 0.593 200 S N -0.714 114.910 115.700 -0.127 0.000 2.547 200 S HA 0.026 4.496 4.470 -0.000 0.000 0.235 200 S C 1.786 176.339 174.600 -0.079 0.000 0.980 200 S CA 0.650 58.793 58.200 -0.095 0.000 0.941 200 S CB -0.189 62.967 63.200 -0.073 0.000 0.763 200 S HN 0.502 nan 8.310 nan 0.000 0.532 201 I N 1.231 121.744 120.570 -0.094 0.000 2.335 201 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 201 I C 2.047 178.160 176.117 -0.006 0.000 1.129 201 I CA 1.257 62.534 61.300 -0.038 0.000 1.402 201 I CB -0.204 37.748 38.000 -0.080 0.000 1.069 201 I HN 0.367 nan 8.210 nan 0.000 0.424 202 I N 0.196 120.733 120.570 -0.055 0.000 2.118 202 I HA -0.388 3.782 4.170 -0.000 0.000 0.241 202 I C 2.696 178.797 176.117 -0.028 0.000 1.070 202 I CA 1.414 62.685 61.300 -0.048 0.000 1.327 202 I CB -0.668 37.275 38.000 -0.094 0.000 1.034 202 I HN 0.225 nan 8.210 nan 0.000 0.405 203 R N 0.581 121.057 120.500 -0.039 0.000 2.094 203 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 203 R C 2.343 178.632 176.300 -0.018 0.000 1.137 203 R CA 1.808 57.890 56.100 -0.031 0.000 0.943 203 R CB -0.262 30.016 30.300 -0.036 0.000 0.850 203 R HN 0.445 nan 8.270 nan 0.000 0.433 204 E N 0.070 120.264 120.200 -0.009 0.000 2.007 204 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 204 E C 1.464 178.064 176.600 -0.001 0.000 0.999 204 E CA 1.564 57.961 56.400 -0.006 0.000 0.811 204 E CB -0.745 28.953 29.700 -0.003 0.000 0.762 204 E HN 0.309 nan 8.360 nan 0.000 0.450 205 V N 0.000 119.932 119.914 0.030 0.000 2.409 205 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 205 V CA 0.000 62.327 62.300 0.044 0.000 1.235 205 V CB 0.000 31.892 31.823 0.115 0.000 1.184 205 V HN 0.000 nan 8.190 nan 0.000 0.556