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 1rj6_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWTYEGPHG QDHWPTSYPE cGGDAQSPIN IQTDSVIFDP DLPAVQPGYD DATA SEQUENCE QTEPLDLHNN GHTVQLSLPP XXXTLHLGGX XLPRKYTAAQ LHLHWGQRGL DATA SEQUENCE EGSEHHINSE ATAAELHVVH YDSQSYSSLS EAAQKPQGLA VLGILIEVET DATA SEQUENCE ENPAYDHILS RLHEIRYKDQ KTSVPPFSVR ELFPQQLQFF RYNGSLTTPP DATA SEQUENCE cYQSVLWTVF NRRAQISMGQ LEKLQTLSST EEXDPSEPLV QNYRVPQPLN DATA SEQUENCE QRTIFASF 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.326 175.328 -0.003 0.000 0.993 3 H CA 0.000 56.055 56.048 0.012 0.000 1.023 3 H CB 0.000 29.688 29.762 -0.124 0.000 1.292 4 H N 2.617 121.569 119.070 -0.196 0.000 2.690 4 H HA 0.142 4.722 4.556 0.041 0.000 0.289 4 H C 0.499 175.860 175.328 0.057 0.000 1.089 4 H CA -0.366 55.570 56.048 -0.186 0.000 1.299 4 H CB 0.764 30.296 29.762 -0.385 0.000 1.405 4 H HN 0.392 nan 8.280 nan 0.000 0.463 5 W N 3.406 124.832 121.300 0.210 0.000 2.093 5 W HA 0.412 5.096 4.660 0.040 0.000 0.352 5 W C -1.041 175.644 176.519 0.278 0.000 1.294 5 W CA -0.384 57.086 57.345 0.208 0.000 1.290 5 W CB 0.083 29.488 29.460 -0.091 0.000 1.149 5 W HN 0.253 nan 8.180 nan 0.000 0.606 6 T N 0.679 115.574 114.554 0.569 0.000 2.864 6 T HA 0.205 4.582 4.350 0.046 0.000 0.299 6 T C 0.211 175.223 174.700 0.520 0.000 1.166 6 T CA -0.502 61.833 62.100 0.390 0.000 1.007 6 T CB 1.852 70.872 68.868 0.254 0.000 1.219 6 T HN 0.357 nan 8.240 nan 0.000 0.506 7 Y N 0.465 121.009 120.300 0.406 0.000 2.293 7 Y HA 0.094 4.651 4.550 0.011 0.000 0.291 7 Y C 1.557 177.466 175.900 0.015 0.000 1.137 7 Y CA 0.927 59.167 58.100 0.234 0.000 1.202 7 Y CB 0.492 38.998 38.460 0.078 0.000 0.990 7 Y HN 0.379 nan 8.280 nan 0.000 0.537 8 E N -1.834 118.473 120.200 0.178 0.000 2.459 8 E HA 0.521 4.899 4.350 0.046 0.000 0.275 8 E C 0.211 176.870 176.600 0.098 0.000 0.987 8 E CA 0.207 56.655 56.400 0.080 0.000 0.828 8 E CB 1.700 31.421 29.700 0.035 0.000 1.428 8 E HN 0.138 nan 8.360 nan 0.000 0.457 9 G N 0.486 109.324 108.800 0.062 0.000 2.512 9 G HA2 -0.184 3.803 3.960 0.046 0.000 0.210 9 G HA3 -0.184 3.803 3.960 0.046 0.000 0.210 9 G C -2.059 172.851 174.900 0.017 0.000 1.295 9 G CA -0.175 44.948 45.100 0.038 0.000 0.934 9 G HN 0.448 nan 8.290 nan 0.000 0.554 10 P HA 0.061 nan 4.420 nan 0.000 0.217 10 P C 0.909 178.169 177.300 -0.066 0.000 1.150 10 P CA 1.514 64.531 63.100 -0.138 0.000 0.832 10 P CB -0.114 31.483 31.700 -0.173 0.000 0.787 11 H N -1.107 117.956 119.070 -0.011 0.000 2.524 11 H HA 0.341 4.927 4.556 0.050 0.000 0.297 11 H C 1.054 176.567 175.328 0.309 0.000 1.115 11 H CA -0.920 55.223 56.048 0.158 0.000 1.027 11 H CB 0.099 29.998 29.762 0.228 0.000 1.591 11 H HN 0.092 nan 8.280 nan 0.000 0.543 12 G N 0.450 109.428 108.800 0.297 0.000 2.651 12 G HA2 -0.083 3.905 3.960 0.046 0.000 0.260 12 G HA3 -0.083 3.905 3.960 0.046 0.000 0.260 12 G C 1.023 175.765 174.900 -0.263 0.000 1.216 12 G CA -0.544 44.634 45.100 0.130 0.000 0.913 12 G HN 0.555 nan 8.290 nan 0.000 0.535 13 Q N -0.755 118.516 119.800 -0.882 0.000 2.522 13 Q HA -0.128 4.240 4.340 0.046 0.000 0.216 13 Q C 0.756 176.206 176.000 -0.917 0.000 0.986 13 Q CA 1.733 56.370 55.803 -1.943 0.000 0.901 13 Q CB -0.036 27.742 28.738 -1.601 0.000 0.954 13 Q HN 0.589 nan 8.270 nan 0.000 0.502 14 D N 0.778 120.924 120.400 -0.423 0.000 2.183 14 D HA -0.087 4.580 4.640 0.046 0.000 0.205 14 D C 0.876 176.999 176.300 -0.294 0.000 0.962 14 D CA 1.093 54.909 54.000 -0.307 0.000 0.849 14 D CB -0.065 40.575 40.800 -0.266 0.000 0.978 14 D HN 0.569 nan 8.370 nan 0.000 0.488 15 H N -1.028 118.022 119.070 -0.034 0.000 2.539 15 H HA 0.056 4.641 4.556 0.049 0.000 0.269 15 H C 1.242 176.694 175.328 0.206 0.000 0.980 15 H CA -0.220 55.876 56.048 0.081 0.000 1.152 15 H CB -0.097 29.731 29.762 0.111 0.000 1.407 15 H HN 0.124 nan 8.280 nan 0.000 0.564 16 W N 1.253 122.591 121.300 0.063 0.000 2.335 16 W HA -0.053 4.621 4.660 0.023 0.000 0.311 16 W C -0.717 175.838 176.519 0.060 0.000 1.213 16 W CA 0.538 57.909 57.345 0.044 0.000 1.274 16 W CB -1.957 27.431 29.460 -0.121 0.000 1.148 16 W HN 0.253 nan 8.180 nan 0.000 0.498 17 P HA -0.153 nan 4.420 nan 0.000 0.220 17 P C 1.550 178.896 177.300 0.076 0.000 1.144 17 P CA 2.550 65.722 63.100 0.119 0.000 0.800 17 P CB -0.177 31.554 31.700 0.051 0.000 0.772 18 T N -0.886 113.716 114.554 0.080 0.000 2.668 18 T HA -0.101 4.277 4.350 0.046 0.000 0.258 18 T C 1.960 176.631 174.700 -0.048 0.000 1.051 18 T CA 2.024 64.140 62.100 0.027 0.000 1.155 18 T CB -0.876 68.025 68.868 0.054 0.000 0.864 18 T HN 0.228 nan 8.240 nan 0.000 0.413 19 S N 0.373 116.009 115.700 -0.106 0.000 2.453 19 S HA -0.026 4.472 4.470 0.046 0.000 0.231 19 S C 0.073 174.265 174.600 -0.679 0.000 1.005 19 S CA 0.505 58.461 58.200 -0.407 0.000 0.949 19 S CB -0.441 62.434 63.200 -0.543 0.000 0.774 19 S HN 0.569 nan 8.310 nan 0.000 0.510 20 Y N 1.006 121.251 120.300 -0.091 0.000 2.681 20 Y HA 0.456 5.030 4.550 0.040 0.000 0.347 20 Y C -2.322 173.535 175.900 -0.073 0.000 1.029 20 Y CA -2.686 55.338 58.100 -0.127 0.000 1.279 20 Y CB 0.901 39.201 38.460 -0.267 0.000 1.096 20 Y HN -0.003 nan 8.280 nan 0.000 0.580 21 P HA -0.299 nan 4.420 nan 0.000 0.217 21 P C 1.596 178.931 177.300 0.057 0.000 1.158 21 P CA 1.944 65.069 63.100 0.042 0.000 0.887 21 P CB 0.499 32.214 31.700 0.026 0.000 0.792 22 E N -0.953 119.288 120.200 0.068 0.000 2.187 22 E HA -0.238 4.140 4.350 0.046 0.000 0.199 22 E C 1.420 178.046 176.600 0.043 0.000 1.004 22 E CA 1.535 57.975 56.400 0.068 0.000 0.813 22 E CB -1.048 28.710 29.700 0.096 0.000 0.736 22 E HN 0.191 nan 8.360 nan 0.000 0.468 23 c N -0.364 118.256 118.600 0.034 0.000 2.430 23 c HA 0.040 4.638 4.570 0.046 0.000 0.288 23 c C 2.116 176.242 174.090 0.060 0.000 1.448 23 c CA 0.830 57.188 56.329 0.049 0.000 1.784 23 c CB -1.262 41.313 42.510 0.109 0.000 1.776 23 c HN 0.585 nan 8.230 nan 0.000 0.547 24 G N -0.142 108.687 108.800 0.049 0.000 3.434 24 G HA2 0.428 4.415 3.960 0.046 0.000 0.258 24 G HA3 0.428 4.415 3.960 0.046 0.000 0.258 24 G C 0.803 175.720 174.900 0.028 0.000 1.128 24 G CA 0.506 45.623 45.100 0.030 0.000 0.792 24 G HN 0.568 nan 8.290 nan 0.000 0.539 25 G N 0.740 109.564 108.800 0.040 0.000 2.750 25 G HA2 0.223 4.210 3.960 0.046 0.000 0.250 25 G HA3 0.223 4.210 3.960 0.046 0.000 0.250 25 G C 0.793 175.716 174.900 0.038 0.000 1.230 25 G CA 0.326 45.453 45.100 0.045 0.000 0.883 25 G HN 0.267 nan 8.290 nan 0.000 0.573 26 D N -1.273 119.152 120.400 0.042 0.000 2.340 26 D HA 0.181 4.848 4.640 0.046 0.000 0.220 26 D C 0.992 177.322 176.300 0.050 0.000 1.039 26 D CA 0.648 54.670 54.000 0.036 0.000 0.866 26 D CB 0.355 41.176 40.800 0.034 0.000 0.913 26 D HN 0.415 nan 8.370 nan 0.000 0.523 27 A N 0.936 123.799 122.820 0.071 0.000 3.365 27 A HA 0.177 4.525 4.320 0.046 0.000 0.258 27 A C 0.108 177.769 177.584 0.128 0.000 0.964 27 A CA -0.660 51.440 52.037 0.105 0.000 0.988 27 A CB 0.477 19.553 19.000 0.127 0.000 1.193 27 A HN -0.086 nan 8.150 nan 0.000 0.508 28 Q N 0.250 120.103 119.800 0.088 0.000 2.318 28 Q HA 0.640 5.007 4.340 0.046 0.000 0.222 28 Q C -0.132 175.921 176.000 0.088 0.000 1.003 28 Q CA 0.161 56.016 55.803 0.087 0.000 0.936 28 Q CB 1.264 30.027 28.738 0.041 0.000 1.204 28 Q HN 0.494 nan 8.270 nan 0.000 0.524 29 S N 0.788 116.529 115.700 0.068 0.000 2.627 29 S HA 0.624 5.122 4.470 0.046 0.000 0.283 29 S C -2.450 172.076 174.600 -0.122 0.000 1.127 29 S CA -1.090 57.084 58.200 -0.043 0.000 0.863 29 S CB 2.255 65.434 63.200 -0.035 0.000 1.121 29 S HN 0.433 nan 8.310 nan 0.000 0.479 30 P HA 0.548 nan 4.420 nan 0.000 0.289 30 P C -0.844 176.214 177.300 -0.404 0.000 1.299 30 P CA -0.530 62.170 63.100 -0.667 0.000 0.766 30 P CB 0.367 31.475 31.700 -0.986 0.000 1.226 31 I N -4.580 115.769 120.570 -0.368 0.000 3.191 31 I HA 0.570 4.768 4.170 0.046 0.000 0.313 31 I C -0.874 175.087 176.117 -0.260 0.000 1.193 31 I CA -1.342 59.781 61.300 -0.295 0.000 0.968 31 I CB 2.051 39.835 38.000 -0.360 0.000 1.262 31 I HN 0.024 nan 8.210 nan 0.000 0.456 32 N N 3.050 121.592 118.700 -0.263 0.000 2.437 32 N HA 0.423 5.191 4.740 0.046 0.000 0.243 32 N C -1.048 174.341 175.510 -0.201 0.000 1.041 32 N CA -0.384 52.548 53.050 -0.197 0.000 0.940 32 N CB 0.430 38.818 38.487 -0.165 0.000 1.133 32 N HN 0.642 nan 8.380 nan 0.000 0.506 33 I N 2.536 122.974 120.570 -0.220 0.000 2.347 33 I HA 0.043 4.241 4.170 0.046 0.000 0.294 33 I C 0.398 176.344 176.117 -0.284 0.000 1.090 33 I CA -0.292 60.798 61.300 -0.349 0.000 1.314 33 I CB 0.405 38.050 38.000 -0.592 0.000 1.423 33 I HN 0.388 nan 8.210 nan 0.000 0.503 34 Q N 4.127 123.790 119.800 -0.227 0.000 2.361 34 Q HA 0.095 4.463 4.340 0.046 0.000 0.250 34 Q C 1.326 177.232 176.000 -0.156 0.000 1.023 34 Q CA -0.160 55.550 55.803 -0.155 0.000 0.915 34 Q CB 0.955 29.621 28.738 -0.119 0.000 1.238 34 Q HN 0.757 nan 8.270 nan 0.000 0.451 35 T N -0.602 113.877 114.554 -0.124 0.000 2.946 35 T HA -0.191 4.187 4.350 0.046 0.000 0.271 35 T C 1.151 175.817 174.700 -0.056 0.000 1.104 35 T CA 1.422 63.484 62.100 -0.063 0.000 1.114 35 T CB 0.081 68.965 68.868 0.027 0.000 0.867 35 T HN 0.602 nan 8.240 nan 0.000 0.513 36 D N 0.920 121.283 120.400 -0.062 0.000 2.277 36 D HA -0.015 4.653 4.640 0.046 0.000 0.208 36 D C 1.518 177.779 176.300 -0.065 0.000 0.962 36 D CA 0.664 54.630 54.000 -0.057 0.000 0.865 36 D CB 0.096 40.867 40.800 -0.048 0.000 0.939 36 D HN 0.455 nan 8.370 nan 0.000 0.510 37 S N -0.175 115.476 115.700 -0.082 0.000 2.548 37 S HA 0.078 4.575 4.470 0.046 0.000 0.215 37 S C 0.771 175.308 174.600 -0.106 0.000 0.976 37 S CA -0.304 57.840 58.200 -0.093 0.000 0.908 37 S CB 0.966 64.101 63.200 -0.109 0.000 0.781 37 S HN 0.033 nan 8.310 nan 0.000 0.519 38 V N 3.317 123.178 119.914 -0.089 0.000 2.529 38 V HA 0.132 4.280 4.120 0.046 0.000 0.292 38 V C 0.095 176.161 176.094 -0.047 0.000 1.028 38 V CA 0.189 62.452 62.300 -0.062 0.000 1.074 38 V CB 0.114 31.953 31.823 0.027 0.000 0.958 38 V HN 0.357 nan 8.190 nan 0.000 0.481 39 I N 5.955 126.476 120.570 -0.080 0.000 2.304 39 I HA 0.245 4.443 4.170 0.046 0.000 0.291 39 I C 0.019 176.237 176.117 0.167 0.000 1.018 39 I CA -0.367 60.928 61.300 -0.008 0.000 1.260 39 I CB 0.785 38.706 38.000 -0.132 0.000 1.390 39 I HN 0.526 nan 8.210 nan 0.000 0.475 40 F N 7.014 126.967 119.950 0.004 0.000 2.538 40 F HA 0.120 4.674 4.527 0.046 0.000 0.371 40 F C 0.157 176.010 175.800 0.088 0.000 1.087 40 F CA -0.204 57.799 58.000 0.005 0.000 1.250 40 F CB 0.359 39.330 39.000 -0.049 0.000 1.110 40 F HN 0.403 nan 8.300 nan 0.000 0.570 41 D N 8.543 128.623 120.400 -0.534 0.000 2.375 41 D HA 0.308 4.975 4.640 0.046 0.000 0.259 41 D C -1.939 173.892 176.300 -0.782 0.000 1.235 41 D CA -2.200 51.478 54.000 -0.537 0.000 0.924 41 D CB 1.260 41.942 40.800 -0.196 0.000 1.143 41 D HN 0.263 nan 8.370 nan 0.000 0.529 42 P HA -0.091 nan 4.420 nan 0.000 0.226 42 P C 0.177 177.324 177.300 -0.256 0.000 1.146 42 P CA 0.760 63.493 63.100 -0.613 0.000 0.773 42 P CB 0.578 32.042 31.700 -0.393 0.000 0.772 43 D N -0.667 119.588 120.400 -0.242 0.000 2.360 43 D HA 0.096 4.764 4.640 0.046 0.000 0.210 43 D C 0.937 177.181 176.300 -0.095 0.000 1.047 43 D CA -0.046 53.874 54.000 -0.133 0.000 0.854 43 D CB 0.175 40.901 40.800 -0.123 0.000 0.936 43 D HN 0.257 nan 8.370 nan 0.000 0.514 44 L N 4.267 125.423 121.223 -0.111 0.000 2.597 44 L HA 0.075 4.442 4.340 0.046 0.000 0.271 44 L C -1.778 175.140 176.870 0.079 0.000 1.157 44 L CA -0.988 53.846 54.840 -0.011 0.000 0.928 44 L CB 0.131 42.185 42.059 -0.008 0.000 1.216 44 L HN -0.190 nan 8.230 nan 0.000 0.481 45 P HA 0.078 nan 4.420 nan 0.000 0.271 45 P C -0.511 176.899 177.300 0.183 0.000 1.216 45 P CA -0.504 62.654 63.100 0.098 0.000 0.776 45 P CB 0.928 32.659 31.700 0.051 0.000 0.881 46 A N 3.432 126.352 122.820 0.166 0.000 2.546 46 A HA 0.148 4.496 4.320 0.046 0.000 0.243 46 A C 0.478 178.119 177.584 0.096 0.000 1.063 46 A CA -0.262 51.900 52.037 0.210 0.000 0.757 46 A CB -0.344 18.743 19.000 0.146 0.000 0.991 46 A HN 0.424 nan 8.150 nan 0.000 0.503 47 V N 4.381 124.309 119.914 0.023 0.000 2.572 47 V HA 0.248 4.396 4.120 0.046 0.000 0.291 47 V C 0.468 176.543 176.094 -0.032 0.000 1.039 47 V CA 0.367 62.590 62.300 -0.128 0.000 1.055 47 V CB 0.597 32.224 31.823 -0.327 0.000 0.969 47 V HN 0.967 nan 8.190 nan 0.000 0.482 48 Q N 4.890 124.657 119.800 -0.054 0.000 2.295 48 Q HA 0.502 4.870 4.340 0.046 0.000 0.259 48 Q C -3.075 172.864 176.000 -0.103 0.000 0.966 48 Q CA -1.828 53.944 55.803 -0.052 0.000 0.763 48 Q CB 2.426 31.157 28.738 -0.011 0.000 1.283 48 Q HN 0.368 nan 8.270 nan 0.000 0.445 49 P HA 0.088 nan 4.420 nan 0.000 0.329 49 P C 0.544 177.715 177.300 -0.216 0.000 1.319 49 P CA -0.219 62.515 63.100 -0.611 0.000 0.742 49 P CB 0.093 31.015 31.700 -1.297 0.000 1.564 50 G N -0.542 108.336 108.800 0.130 0.000 2.258 50 G HA2 -0.234 3.754 3.960 0.046 0.000 0.264 50 G HA3 -0.234 3.754 3.960 0.046 0.000 0.264 50 G C -0.202 174.786 174.900 0.147 0.000 0.602 50 G CA 0.602 45.755 45.100 0.087 0.000 1.813 50 G HN 0.363 nan 8.290 nan 0.000 0.546 51 Y N -0.115 120.121 120.300 -0.106 0.000 2.470 51 Y HA 0.111 4.688 4.550 0.045 0.000 0.284 51 Y C 1.599 177.367 175.900 -0.219 0.000 1.188 51 Y CA -0.182 57.824 58.100 -0.156 0.000 1.269 51 Y CB 0.568 38.938 38.460 -0.149 0.000 1.094 51 Y HN 0.580 nan 8.280 nan 0.000 0.518 52 D N -2.361 118.015 120.400 -0.039 0.000 2.433 52 D HA 0.061 4.729 4.640 0.046 0.000 0.211 52 D C 0.140 176.379 176.300 -0.102 0.000 1.114 52 D CA 0.188 54.131 54.000 -0.094 0.000 0.837 52 D CB 0.239 41.003 40.800 -0.060 0.000 0.984 52 D HN 0.071 nan 8.370 nan 0.000 0.505 53 Q N 0.049 119.787 119.800 -0.102 0.000 2.312 53 Q HA 0.385 4.753 4.340 0.046 0.000 0.263 53 Q C 0.175 176.086 176.000 -0.150 0.000 0.995 53 Q CA -0.272 55.468 55.803 -0.104 0.000 0.853 53 Q CB 2.407 31.098 28.738 -0.079 0.000 1.300 53 Q HN -0.118 nan 8.270 nan 0.000 0.448 54 T N 0.468 115.001 114.554 -0.036 0.000 3.042 54 T HA 0.055 4.433 4.350 0.046 0.000 0.245 54 T C 0.022 174.714 174.700 -0.014 0.000 1.029 54 T CA 0.309 62.397 62.100 -0.020 0.000 1.120 54 T CB 0.337 69.196 68.868 -0.014 0.000 0.917 54 T HN 0.417 nan 8.240 nan 0.000 0.467 55 E N 2.488 122.677 120.200 -0.019 0.000 2.413 55 E HA 0.129 4.507 4.350 0.046 0.000 0.263 55 E C -2.505 174.090 176.600 -0.009 0.000 1.015 55 E CA -1.505 54.888 56.400 -0.012 0.000 0.916 55 E CB 0.298 29.988 29.700 -0.015 0.000 0.947 55 E HN 0.193 nan 8.360 nan 0.000 0.440 56 P HA -0.051 nan 4.420 nan 0.000 0.266 56 P C -0.698 176.608 177.300 0.011 0.000 1.193 56 P CA 0.474 63.585 63.100 0.018 0.000 0.770 56 P CB 0.419 32.132 31.700 0.020 0.000 0.836 57 L N 2.334 123.574 121.223 0.027 0.000 2.343 57 L HA 0.358 4.726 4.340 0.046 0.000 0.275 57 L C 0.327 177.220 176.870 0.039 0.000 1.056 57 L CA -0.748 54.103 54.840 0.019 0.000 0.804 57 L CB 0.664 42.731 42.059 0.014 0.000 1.203 57 L HN 0.202 nan 8.230 nan 0.000 0.440 58 D N 2.630 123.047 120.400 0.028 0.000 2.316 58 D HA 0.344 5.012 4.640 0.046 0.000 0.245 58 D C -0.634 175.708 176.300 0.069 0.000 1.171 58 D CA -0.093 53.923 54.000 0.027 0.000 0.856 58 D CB 1.493 42.288 40.800 -0.008 0.000 1.090 58 D HN 0.061 nan 8.370 nan 0.000 0.476 59 L N 3.896 125.170 121.223 0.084 0.000 2.276 59 L HA 0.314 4.682 4.340 0.046 0.000 0.286 59 L C -0.730 176.247 176.870 0.177 0.000 1.024 59 L CA -0.268 54.650 54.840 0.130 0.000 0.826 59 L CB 0.668 42.797 42.059 0.116 0.000 1.211 59 L HN 0.436 nan 8.230 nan 0.000 0.422 60 H N 3.432 122.551 119.070 0.081 0.000 2.710 60 H HA 0.465 5.051 4.556 0.051 0.000 0.361 60 H C -0.929 174.448 175.328 0.081 0.000 1.175 60 H CA -1.104 54.988 56.048 0.073 0.000 1.206 60 H CB 1.765 31.569 29.762 0.070 0.000 1.750 60 H HN 0.547 nan 8.280 nan 0.000 0.553 61 N N 1.616 120.306 118.700 -0.018 0.000 2.531 61 N HA 0.082 4.850 4.740 0.046 0.000 0.268 61 N C -0.549 174.793 175.510 -0.279 0.000 1.023 61 N CA -0.172 52.835 53.050 -0.073 0.000 0.896 61 N CB 0.830 39.318 38.487 0.002 0.000 1.233 61 N HN 0.737 nan 8.380 nan 0.000 0.512 62 N N 2.009 120.591 118.700 -0.197 0.000 2.022 62 N HA -0.035 4.733 4.740 0.046 0.000 0.194 62 N C 0.890 176.239 175.510 -0.269 0.000 1.057 62 N CA 1.421 54.337 53.050 -0.223 0.000 0.849 62 N CB 0.118 38.565 38.487 -0.067 0.000 1.044 62 N HN 0.703 nan 8.380 nan 0.000 0.424 63 G N -1.487 107.172 108.800 -0.235 0.000 2.935 63 G HA2 -0.109 3.878 3.960 0.046 0.000 0.213 63 G HA3 -0.109 3.878 3.960 0.046 0.000 0.213 63 G C 0.391 175.107 174.900 -0.307 0.000 0.984 63 G CA -0.287 44.628 45.100 -0.308 0.000 0.790 63 G HN 0.392 nan 8.290 nan 0.000 0.538 64 H N -0.582 118.446 119.070 -0.069 0.000 2.855 64 H HA 0.506 5.077 4.556 0.025 0.000 0.259 64 H C 1.036 176.387 175.328 0.040 0.000 0.972 64 H CA 1.112 57.179 56.048 0.031 0.000 1.213 64 H CB 1.537 31.323 29.762 0.040 0.000 1.451 64 H HN 0.358 nan 8.280 nan 0.000 0.484 65 T N -0.720 113.919 114.554 0.141 0.000 2.654 65 T HA 0.222 4.600 4.350 0.046 0.000 0.303 65 T C -1.983 172.855 174.700 0.230 0.000 1.656 65 T CA -0.538 61.661 62.100 0.165 0.000 0.971 65 T CB 0.784 69.696 68.868 0.073 0.000 1.811 65 T HN -0.092 nan 8.240 nan 0.000 0.483 66 V N 2.358 122.470 119.914 0.330 0.000 2.384 66 V HA 0.760 4.907 4.120 0.046 0.000 0.287 66 V C -0.597 175.647 176.094 0.251 0.000 1.020 66 V CA -0.150 62.297 62.300 0.246 0.000 0.850 66 V CB 1.109 33.060 31.823 0.212 0.000 0.987 66 V HN 0.907 nan 8.190 nan 0.000 0.436 67 Q N 4.586 124.518 119.800 0.219 0.000 2.337 67 Q HA 0.640 5.008 4.340 0.046 0.000 0.266 67 Q C -1.684 174.443 176.000 0.212 0.000 1.023 67 Q CA -0.832 55.116 55.803 0.243 0.000 0.829 67 Q CB 2.166 31.032 28.738 0.213 0.000 1.306 67 Q HN 0.820 nan 8.270 nan 0.000 0.449 68 L N 2.088 123.427 121.223 0.193 0.000 2.341 68 L HA 0.542 4.910 4.340 0.046 0.000 0.278 68 L C -0.940 175.989 176.870 0.099 0.000 1.005 68 L CA 0.012 54.938 54.840 0.143 0.000 0.818 68 L CB 2.176 44.321 42.059 0.144 0.000 1.259 68 L HN 0.575 nan 8.230 nan 0.000 0.418 69 S N 4.736 120.477 115.700 0.068 0.000 2.585 69 S HA 0.657 5.154 4.470 0.046 0.000 0.273 69 S C -0.415 174.168 174.600 -0.028 0.000 1.339 69 S CA -0.347 57.872 58.200 0.032 0.000 1.028 69 S CB 0.543 63.758 63.200 0.024 0.000 0.906 69 S HN 0.546 nan 8.310 nan 0.000 0.528 70 L N 2.308 123.500 121.223 -0.051 0.000 2.401 70 L HA 0.487 4.855 4.340 0.046 0.000 0.266 70 L C -2.543 174.259 176.870 -0.113 0.000 0.991 70 L CA -2.398 52.365 54.840 -0.128 0.000 0.818 70 L CB 1.894 43.844 42.059 -0.182 0.000 1.321 70 L HN 0.390 nan 8.230 nan 0.000 0.413 71 P HA 0.245 nan 4.420 nan 0.000 0.271 71 P C -2.546 174.689 177.300 -0.109 0.000 1.218 71 P CA -0.989 62.041 63.100 -0.116 0.000 0.780 71 P CB 0.059 31.672 31.700 -0.145 0.000 0.901 77 L N 3.080 124.079 121.223 -0.373 0.000 2.369 77 L HA 0.470 4.838 4.340 0.046 0.000 0.279 77 L C -0.322 176.548 176.870 -0.000 0.000 1.108 77 L CA -0.271 54.345 54.840 -0.374 0.000 0.852 77 L CB 0.025 41.642 42.059 -0.736 0.000 1.169 77 L HN 0.377 nan 8.230 nan 0.000 0.452 78 H N 3.800 122.982 119.070 0.186 0.000 2.587 78 H HA 0.299 4.882 4.556 0.046 0.000 0.325 78 H C -0.675 174.839 175.328 0.310 0.000 1.012 78 H CA -1.028 55.140 56.048 0.199 0.000 1.213 78 H CB 2.386 32.207 29.762 0.098 0.000 1.431 78 H HN 0.363 nan 8.280 nan 0.000 0.492 79 L N 3.693 125.182 121.223 0.443 0.000 2.278 79 L HA 0.412 4.780 4.340 0.046 0.000 0.287 79 L C 0.363 177.314 176.870 0.135 0.000 1.072 79 L CA 0.192 55.183 54.840 0.253 0.000 0.819 79 L CB 0.298 42.421 42.059 0.107 0.000 1.176 79 L HN 0.755 nan 8.230 nan 0.000 0.435 80 G N 2.505 111.350 108.800 0.074 0.000 2.509 80 G HA2 0.723 4.711 3.960 0.046 0.000 0.328 80 G HA3 0.723 4.711 3.960 0.046 0.000 0.328 80 G C -0.274 174.628 174.900 0.003 0.000 1.194 80 G CA -0.249 44.880 45.100 0.049 0.000 0.967 80 G HN 1.189 nan 8.290 nan 0.000 0.488 85 P HA -0.060 nan 4.420 nan 0.000 0.216 85 P C -0.251 177.072 177.300 0.038 0.000 1.153 85 P CA 1.472 64.605 63.100 0.055 0.000 0.858 85 P CB 0.206 31.943 31.700 0.063 0.000 0.789 86 R N -1.387 119.152 120.500 0.065 0.000 2.939 86 R HA 0.464 4.832 4.340 0.046 0.000 0.254 86 R C -0.196 176.022 176.300 -0.137 0.000 1.123 86 R CA -0.979 55.054 56.100 -0.113 0.000 1.020 86 R CB 1.292 31.416 30.300 -0.292 0.000 1.206 86 R HN -0.194 nan 8.270 nan 0.000 0.491 87 K N 1.655 121.915 120.400 -0.232 0.000 2.262 87 K HA 0.243 4.591 4.320 0.046 0.000 0.282 87 K C -1.116 175.322 176.600 -0.269 0.000 1.066 87 K CA -0.064 56.129 56.287 -0.156 0.000 0.901 87 K CB 0.717 33.126 32.500 -0.152 0.000 1.089 87 K HN 0.356 nan 8.250 nan 0.000 0.476 88 Y N 0.382 120.653 120.300 -0.049 0.000 2.457 88 Y HA 0.285 4.863 4.550 0.046 0.000 0.333 88 Y C 0.600 176.498 175.900 -0.003 0.000 1.119 88 Y CA -0.554 57.523 58.100 -0.038 0.000 1.143 88 Y CB 2.147 40.603 38.460 -0.007 0.000 1.230 88 Y HN 0.385 nan 8.280 nan 0.000 0.469 89 T N 1.839 116.405 114.554 0.020 0.000 2.841 89 T HA 0.648 5.026 4.350 0.046 0.000 0.283 89 T C -0.450 174.201 174.700 -0.082 0.000 1.000 89 T CA -0.815 61.260 62.100 -0.042 0.000 0.977 89 T CB 1.160 69.836 68.868 -0.320 0.000 0.979 89 T HN 0.776 nan 8.240 nan 0.000 0.446 90 A N 1.727 124.470 122.820 -0.129 0.000 2.462 90 A HA 0.655 5.003 4.320 0.046 0.000 0.243 90 A C 1.086 178.555 177.584 -0.190 0.000 1.076 90 A CA 0.149 51.921 52.037 -0.441 0.000 0.773 90 A CB 0.050 18.730 19.000 -0.532 0.000 1.010 90 A HN 1.059 nan 8.150 nan 0.000 0.493 91 A N 1.821 124.576 122.820 -0.107 0.000 2.016 91 A HA 0.470 4.818 4.320 0.046 0.000 0.202 91 A C 0.694 178.296 177.584 0.031 0.000 1.632 91 A CA 1.089 53.163 52.037 0.061 0.000 0.891 91 A CB -0.049 19.082 19.000 0.220 0.000 1.103 91 A HN 1.042 nan 8.150 nan 0.000 0.547 92 Q N -1.502 118.326 119.800 0.045 0.000 2.693 92 Q HA 0.807 5.175 4.340 0.046 0.000 0.306 92 Q C -1.038 175.031 176.000 0.115 0.000 0.969 92 Q CA -0.809 55.050 55.803 0.095 0.000 0.757 92 Q CB 1.778 30.619 28.738 0.173 0.000 1.494 92 Q HN 0.737 nan 8.270 nan 0.000 0.459 93 L N 0.182 121.508 121.223 0.173 0.000 2.505 93 L HA 0.707 5.074 4.340 0.046 0.000 0.259 93 L C -1.764 175.240 176.870 0.223 0.000 0.952 93 L CA -0.462 54.464 54.840 0.143 0.000 0.840 93 L CB 2.431 44.558 42.059 0.112 0.000 1.358 93 L HN 1.041 nan 8.230 nan 0.000 0.409 94 H N 2.616 121.804 119.070 0.196 0.000 2.933 94 H HA 0.688 5.272 4.556 0.047 0.000 0.310 94 H C -1.797 173.599 175.328 0.113 0.000 1.351 94 H CA -0.989 55.148 56.048 0.150 0.000 1.137 94 H CB 1.984 31.814 29.762 0.112 0.000 1.853 94 H HN 0.673 nan 8.280 nan 0.000 0.539 95 L N 0.316 121.668 121.223 0.215 0.000 2.309 95 L HA 0.480 4.848 4.340 0.046 0.000 0.261 95 L C -0.574 176.229 176.870 -0.111 0.000 1.021 95 L CA -0.898 54.049 54.840 0.179 0.000 0.823 95 L CB 2.244 44.573 42.059 0.451 0.000 1.366 95 L HN 0.554 nan 8.230 nan 0.000 0.423 96 H N -0.117 119.118 119.070 0.274 0.000 2.806 96 H HA 0.503 5.083 4.556 0.041 0.000 0.367 96 H C -1.607 173.857 175.328 0.226 0.000 1.136 96 H CA -0.692 55.354 56.048 -0.004 0.000 1.178 96 H CB 2.230 31.965 29.762 -0.044 0.000 1.718 96 H HN 0.681 nan 8.280 nan 0.000 0.540 97 W N 0.938 122.358 121.300 0.200 0.000 3.005 97 W HA 0.646 5.340 4.660 0.057 0.000 0.343 97 W C -0.660 175.965 176.519 0.177 0.000 1.243 97 W CA -1.276 56.143 57.345 0.123 0.000 1.186 97 W CB 0.283 29.790 29.460 0.078 0.000 1.453 97 W HN 0.726 nan 8.180 nan 0.000 0.575 98 G N 0.218 109.236 108.800 0.364 0.000 2.568 98 G HA2 0.531 4.518 3.960 0.046 0.000 0.293 98 G HA3 0.531 4.518 3.960 0.046 0.000 0.293 98 G C -0.801 174.306 174.900 0.344 0.000 1.347 98 G CA -1.028 44.262 45.100 0.317 0.000 1.039 98 G HN 0.776 nan 8.290 nan 0.000 0.523 99 Q N -0.786 119.154 119.800 0.233 0.000 2.317 99 Q HA 0.391 4.759 4.340 0.046 0.000 0.229 99 Q C 1.266 177.352 176.000 0.143 0.000 0.984 99 Q CA -0.702 55.211 55.803 0.184 0.000 0.911 99 Q CB 1.548 30.359 28.738 0.122 0.000 1.217 99 Q HN 0.505 nan 8.270 nan 0.000 0.501 100 R N 1.001 121.566 120.500 0.108 0.000 2.168 100 R HA -0.233 4.134 4.340 0.046 0.000 0.242 100 R C 2.077 178.410 176.300 0.056 0.000 1.123 100 R CA 1.943 58.083 56.100 0.067 0.000 0.928 100 R CB -1.330 28.997 30.300 0.045 0.000 0.873 100 R HN 0.991 nan 8.270 nan 0.000 0.434 101 G N 0.387 109.219 108.800 0.052 0.000 2.601 101 G HA2 -0.119 3.869 3.960 0.046 0.000 0.214 101 G HA3 -0.119 3.869 3.960 0.046 0.000 0.214 101 G C 0.786 175.711 174.900 0.040 0.000 1.132 101 G CA 0.436 45.560 45.100 0.041 0.000 0.761 101 G HN 0.212 nan 8.290 nan 0.000 0.550 102 L N -0.767 120.462 121.223 0.010 0.000 3.447 102 L HA 0.361 4.729 4.340 0.046 0.000 0.353 102 L C -0.617 176.231 176.870 -0.038 0.000 1.338 102 L CA -0.214 54.624 54.840 -0.004 0.000 0.899 102 L CB 0.594 42.646 42.059 -0.010 0.000 1.332 102 L HN 0.054 nan 8.230 nan 0.000 0.608 103 E N -0.568 119.597 120.200 -0.059 0.000 2.279 103 E HA 0.672 5.050 4.350 0.046 0.000 0.252 103 E C 0.410 176.842 176.600 -0.279 0.000 0.894 103 E CA 0.001 56.305 56.400 -0.159 0.000 0.785 103 E CB 1.507 31.111 29.700 -0.160 0.000 1.237 103 E HN 0.190 nan 8.360 nan 0.000 0.418 104 G N 1.689 110.312 108.800 -0.296 0.000 4.000 104 G HA2 -0.002 3.986 3.960 0.046 0.000 0.260 104 G HA3 -0.002 3.986 3.960 0.046 0.000 0.260 104 G C 0.413 175.116 174.900 -0.328 0.000 1.047 104 G CA -0.203 44.673 45.100 -0.374 0.000 0.860 104 G HN 0.421 nan 8.290 nan 0.000 0.464 105 S N -0.768 114.770 115.700 -0.269 0.000 2.645 105 S HA 0.462 4.960 4.470 0.046 0.000 0.266 105 S C 0.636 175.172 174.600 -0.108 0.000 1.258 105 S CA -0.276 57.884 58.200 -0.067 0.000 0.990 105 S CB 2.436 65.659 63.200 0.037 0.000 0.967 105 S HN 0.117 nan 8.310 nan 0.000 0.556 106 E N -0.391 119.822 120.200 0.022 0.000 2.201 106 E HA 0.100 4.477 4.350 0.046 0.000 0.193 106 E C -0.177 176.347 176.600 -0.127 0.000 0.957 106 E CA 0.265 56.633 56.400 -0.054 0.000 0.858 106 E CB 0.104 29.727 29.700 -0.129 0.000 0.816 106 E HN 0.728 nan 8.360 nan 0.000 0.475 107 H N -0.926 118.167 119.070 0.039 0.000 2.495 107 H HA 0.324 4.909 4.556 0.049 0.000 0.350 107 H C -0.373 175.049 175.328 0.157 0.000 1.202 107 H CA 0.009 56.047 56.048 -0.016 0.000 1.322 107 H CB 0.981 30.722 29.762 -0.035 0.000 1.544 107 H HN 0.050 nan 8.280 nan 0.000 0.565 108 H N 0.346 119.434 119.070 0.029 0.000 2.834 108 H HA 0.414 4.996 4.556 0.044 0.000 0.369 108 H C -0.703 174.594 175.328 -0.052 0.000 1.174 108 H CA -1.031 55.004 56.048 -0.022 0.000 1.165 108 H CB 1.998 31.726 29.762 -0.056 0.000 1.820 108 H HN 0.221 nan 8.280 nan 0.000 0.558 109 I N 2.506 123.127 120.570 0.085 0.000 2.468 109 I HA 0.053 4.250 4.170 0.046 0.000 0.285 109 I C -0.233 175.882 176.117 -0.003 0.000 1.039 109 I CA -0.688 60.606 61.300 -0.010 0.000 1.074 109 I CB 1.050 39.069 38.000 0.032 0.000 1.228 109 I HN 0.758 nan 8.210 nan 0.000 0.436 110 N N 4.066 122.746 118.700 -0.033 0.000 2.714 110 N HA -0.205 4.563 4.740 0.046 0.000 0.253 110 N C 0.639 176.148 175.510 -0.001 0.000 1.024 110 N CA 1.118 54.155 53.050 -0.022 0.000 0.726 110 N CB -0.824 37.655 38.487 -0.013 0.000 0.908 110 N HN 0.721 nan 8.380 nan 0.000 0.542 111 S N -2.380 113.343 115.700 0.037 0.000 3.127 111 S HA -0.253 4.244 4.470 0.046 0.000 0.281 111 S C 0.026 174.600 174.600 -0.043 0.000 1.293 111 S CA 1.549 59.796 58.200 0.078 0.000 1.156 111 S CB -0.652 62.567 63.200 0.032 0.000 1.389 111 S HN 0.712 nan 8.310 nan 0.000 0.672 112 E N 0.614 120.755 120.200 -0.098 0.000 2.151 112 E HA 0.678 5.056 4.350 0.046 0.000 0.275 112 E C -0.066 176.340 176.600 -0.324 0.000 0.936 112 E CA -0.024 56.249 56.400 -0.212 0.000 0.777 112 E CB 1.644 31.286 29.700 -0.096 0.000 1.108 112 E HN 0.390 nan 8.360 nan 0.000 0.401 113 A N 2.330 124.835 122.820 -0.525 0.000 2.281 113 A HA 0.673 5.021 4.320 0.046 0.000 0.329 113 A C 0.238 177.713 177.584 -0.183 0.000 1.122 113 A CA -0.536 51.260 52.037 -0.402 0.000 0.850 113 A CB 0.983 19.649 19.000 -0.558 0.000 1.207 113 A HN 0.638 nan 8.150 nan 0.000 0.495 114 T N -2.508 111.992 114.554 -0.091 0.000 2.889 114 T HA 0.602 4.980 4.350 0.046 0.000 0.278 114 T C 1.242 175.912 174.700 -0.050 0.000 0.995 114 T CA 0.067 62.140 62.100 -0.045 0.000 0.966 114 T CB 1.044 69.921 68.868 0.015 0.000 1.237 114 T HN 1.280 nan 8.240 nan 0.000 0.591 115 A N 0.335 123.145 122.820 -0.017 0.000 1.972 115 A HA 0.513 4.861 4.320 0.046 0.000 0.219 115 A C 1.294 178.911 177.584 0.055 0.000 1.169 115 A CA 1.289 53.329 52.037 0.005 0.000 0.635 115 A CB -1.111 17.893 19.000 0.007 0.000 0.810 115 A HN 1.610 nan 8.150 nan 0.000 0.446 116 A N -2.011 120.856 122.820 0.078 0.000 2.564 116 A HA 0.671 5.019 4.320 0.046 0.000 0.291 116 A C -1.002 176.688 177.584 0.176 0.000 1.102 116 A CA -0.300 51.834 52.037 0.163 0.000 0.660 116 A CB 0.748 19.880 19.000 0.221 0.000 1.283 116 A HN 0.213 nan 8.150 nan 0.000 0.430 117 E N -0.273 120.069 120.200 0.236 0.000 2.308 117 E HA 0.541 4.919 4.350 0.046 0.000 0.275 117 E C -2.029 174.718 176.600 0.245 0.000 0.890 117 E CA -0.664 55.889 56.400 0.254 0.000 0.754 117 E CB 2.036 31.891 29.700 0.258 0.000 1.207 117 E HN 0.671 nan 8.360 nan 0.000 0.426 118 L N 3.916 125.335 121.223 0.328 0.000 2.317 118 L HA 0.454 4.822 4.340 0.046 0.000 0.281 118 L C -1.484 175.651 176.870 0.442 0.000 1.024 118 L CA -0.191 54.845 54.840 0.326 0.000 0.810 118 L CB 1.226 43.532 42.059 0.412 0.000 1.240 118 L HN 0.634 nan 8.230 nan 0.000 0.427 119 H N 3.903 123.035 119.070 0.104 0.000 2.658 119 H HA 0.561 5.145 4.556 0.047 0.000 0.337 119 H C -1.201 174.100 175.328 -0.046 0.000 1.009 119 H CA -1.108 54.966 56.048 0.043 0.000 1.231 119 H CB 1.968 31.704 29.762 -0.044 0.000 1.508 119 H HN 0.404 nan 8.280 nan 0.000 0.517 120 V N 5.086 125.105 119.914 0.176 0.000 2.334 120 V HA 0.139 4.287 4.120 0.046 0.000 0.281 120 V C 0.043 176.238 176.094 0.170 0.000 1.016 120 V CA -0.760 61.648 62.300 0.180 0.000 0.832 120 V CB 1.246 33.270 31.823 0.336 0.000 0.999 120 V HN 0.446 nan 8.190 nan 0.000 0.439 121 V N 5.334 125.304 119.914 0.093 0.000 2.432 121 V HA 0.473 4.621 4.120 0.046 0.000 0.275 121 V C -0.193 175.933 176.094 0.054 0.000 1.043 121 V CA -0.420 61.951 62.300 0.118 0.000 0.925 121 V CB 0.762 32.680 31.823 0.158 0.000 0.985 121 V HN 0.914 nan 8.190 nan 0.000 0.466 122 H N 3.254 122.343 119.070 0.032 0.000 2.797 122 H HA 0.805 5.388 4.556 0.046 0.000 0.362 122 H C -0.810 174.674 175.328 0.261 0.000 1.183 122 H CA -0.715 55.395 56.048 0.103 0.000 1.197 122 H CB 1.765 31.558 29.762 0.052 0.000 1.835 122 H HN 0.721 nan 8.280 nan 0.000 0.567 123 Y N -1.971 118.569 120.300 0.401 0.000 2.562 123 Y HA 0.333 4.911 4.550 0.046 0.000 0.345 123 Y C -0.810 175.229 175.900 0.231 0.000 1.045 123 Y CA -1.547 56.753 58.100 0.334 0.000 1.028 123 Y CB 1.088 39.644 38.460 0.160 0.000 1.297 123 Y HN 0.511 nan 8.280 nan 0.000 0.463 124 D N 2.163 122.708 120.400 0.242 0.000 2.489 124 D HA 0.034 4.701 4.640 0.046 0.000 0.237 124 D C 1.006 177.384 176.300 0.130 0.000 1.212 124 D CA 0.820 54.728 54.000 -0.153 0.000 1.058 124 D CB 0.183 40.948 40.800 -0.059 0.000 1.098 124 D HN 0.695 nan 8.370 nan 0.000 0.509 125 S N 2.060 117.716 115.700 -0.074 0.000 2.507 125 S HA -0.196 4.302 4.470 0.046 0.000 0.235 125 S C 1.659 176.233 174.600 -0.045 0.000 0.988 125 S CA 0.453 58.683 58.200 0.049 0.000 0.944 125 S CB -0.101 63.002 63.200 -0.162 0.000 0.762 125 S HN 0.572 nan 8.310 nan 0.000 0.526 126 Q N 0.946 120.657 119.800 -0.148 0.000 2.119 126 Q HA -0.022 4.346 4.340 0.046 0.000 0.201 126 Q C 1.276 177.146 176.000 -0.216 0.000 0.972 126 Q CA 1.536 57.234 55.803 -0.175 0.000 0.847 126 Q CB -0.040 28.576 28.738 -0.204 0.000 0.903 126 Q HN 0.653 nan 8.270 nan 0.000 0.433 127 S N -1.290 114.218 115.700 -0.321 0.000 2.526 127 S HA 0.192 4.690 4.470 0.046 0.000 0.220 127 S C -0.827 173.176 174.600 -0.996 0.000 1.017 127 S CA -0.311 57.484 58.200 -0.675 0.000 0.930 127 S CB 0.438 63.076 63.200 -0.937 0.000 0.856 127 S HN 0.252 nan 8.310 nan 0.000 0.497 128 Y N 0.006 120.316 120.300 0.017 0.000 2.609 128 Y HA 0.414 4.992 4.550 0.047 0.000 0.342 128 Y C 1.199 177.135 175.900 0.058 0.000 1.058 128 Y CA -1.033 57.080 58.100 0.020 0.000 1.055 128 Y CB 1.129 39.590 38.460 0.002 0.000 1.292 128 Y HN -0.009 nan 8.280 nan 0.000 0.476 129 S N -1.200 114.594 115.700 0.157 0.000 2.486 129 S HA 0.167 4.665 4.470 0.046 0.000 0.220 129 S C 0.348 174.949 174.600 0.001 0.000 1.011 129 S CA 0.416 58.671 58.200 0.092 0.000 0.921 129 S CB -0.155 63.073 63.200 0.047 0.000 0.785 129 S HN 0.568 nan 8.310 nan 0.000 0.517 130 S N 0.356 115.961 115.700 -0.159 0.000 2.667 130 S HA 0.653 5.150 4.470 0.046 0.000 0.292 130 S C 0.264 174.382 174.600 -0.804 0.000 1.126 130 S CA -0.836 57.121 58.200 -0.405 0.000 0.881 130 S CB 1.351 64.434 63.200 -0.194 0.000 1.132 130 S HN 0.074 nan 8.310 nan 0.000 0.492 131 L N 1.877 122.598 121.223 -0.837 0.000 2.141 131 L HA 0.016 4.384 4.340 0.046 0.000 0.209 131 L C 2.383 179.089 176.870 -0.272 0.000 1.094 131 L CA 2.514 56.976 54.840 -0.629 0.000 0.763 131 L CB -1.300 40.629 42.059 -0.218 0.000 0.908 131 L HN 0.929 nan 8.230 nan 0.000 0.437 132 S N -1.168 114.410 115.700 -0.204 0.000 2.355 132 S HA -0.237 4.261 4.470 0.046 0.000 0.222 132 S C 1.897 176.396 174.600 -0.168 0.000 1.031 132 S CA 0.977 59.106 58.200 -0.118 0.000 0.993 132 S CB -0.781 62.376 63.200 -0.072 0.000 0.859 132 S HN 0.620 nan 8.310 nan 0.000 0.453 133 E N 2.190 122.277 120.200 -0.189 0.000 2.086 133 E HA -0.218 4.160 4.350 0.046 0.000 0.200 133 E C 1.950 178.327 176.600 -0.373 0.000 1.012 133 E CA 1.376 57.656 56.400 -0.201 0.000 0.812 133 E CB -0.481 29.163 29.700 -0.094 0.000 0.743 133 E HN 0.645 nan 8.360 nan 0.000 0.453 134 A N 0.298 122.881 122.820 -0.394 0.000 2.169 134 A HA 0.234 4.581 4.320 0.046 0.000 0.212 134 A C 2.161 179.576 177.584 -0.280 0.000 1.153 134 A CA 0.955 52.688 52.037 -0.508 0.000 0.756 134 A CB -0.286 18.589 19.000 -0.208 0.000 0.813 134 A HN 0.399 nan 8.150 nan 0.000 0.471 135 A N -0.794 121.908 122.820 -0.196 0.000 2.125 135 A HA -0.106 4.242 4.320 0.046 0.000 0.219 135 A C 1.765 179.209 177.584 -0.233 0.000 1.156 135 A CA 1.332 53.310 52.037 -0.097 0.000 0.671 135 A CB -0.207 18.804 19.000 0.018 0.000 0.794 135 A HN 0.594 nan 8.150 nan 0.000 0.459 136 Q N -0.753 118.813 119.800 -0.390 0.000 2.135 136 Q HA 0.138 4.505 4.340 0.046 0.000 0.222 136 Q C -0.747 175.063 176.000 -0.317 0.000 0.808 136 Q CA -0.166 55.337 55.803 -0.501 0.000 1.049 136 Q CB 0.744 29.081 28.738 -0.669 0.000 1.168 136 Q HN 0.268 nan 8.270 nan 0.000 0.483 137 K N 1.372 121.586 120.400 -0.311 0.000 2.164 137 K HA 0.452 4.799 4.320 0.046 0.000 0.258 137 K C -2.675 173.843 176.600 -0.136 0.000 0.951 137 K CA -2.404 53.719 56.287 -0.272 0.000 0.844 137 K CB 1.122 33.260 32.500 -0.602 0.000 1.099 137 K HN -0.164 nan 8.250 nan 0.000 0.435 138 P HA -0.000 nan 4.420 nan 0.000 0.265 138 P C -0.255 177.075 177.300 0.049 0.000 1.193 138 P CA 0.442 63.550 63.100 0.013 0.000 0.765 138 P CB 0.450 32.170 31.700 0.034 0.000 0.823 139 Q N 1.313 121.151 119.800 0.064 0.000 2.439 139 Q HA -0.209 4.158 4.340 0.046 0.000 0.247 139 Q C 1.454 177.567 176.000 0.189 0.000 0.899 139 Q CA 1.434 57.311 55.803 0.123 0.000 1.201 139 Q CB -2.461 26.360 28.738 0.139 0.000 1.608 139 Q HN 0.798 nan 8.270 nan 0.000 0.563 140 G N -0.320 108.528 108.800 0.081 0.000 2.422 140 G HA2 0.086 4.073 3.960 0.046 0.000 0.218 140 G HA3 0.086 4.073 3.960 0.046 0.000 0.218 140 G C 0.807 175.844 174.900 0.228 0.000 1.140 140 G CA 0.360 45.485 45.100 0.041 0.000 0.775 140 G HN 0.222 nan 8.290 nan 0.000 0.545 141 L N -0.252 121.076 121.223 0.175 0.000 2.322 141 L HA 0.755 5.123 4.340 0.046 0.000 0.269 141 L C -0.390 176.442 176.870 -0.062 0.000 1.012 141 L CA -1.068 53.862 54.840 0.151 0.000 0.815 141 L CB 2.303 44.379 42.059 0.029 0.000 1.295 141 L HN 0.069 nan 8.230 nan 0.000 0.438 142 A N 1.651 124.303 122.820 -0.280 0.000 2.429 142 A HA 0.732 5.080 4.320 0.046 0.000 0.289 142 A C -1.313 175.961 177.584 -0.517 0.000 1.043 142 A CA -0.402 51.227 52.037 -0.680 0.000 0.722 142 A CB 1.629 19.750 19.000 -1.466 0.000 1.243 142 A HN 0.323 nan 8.150 nan 0.000 0.415 143 V N 3.145 122.626 119.914 -0.721 0.000 2.604 143 V HA 0.500 4.648 4.120 0.046 0.000 0.305 143 V C -0.342 175.424 176.094 -0.546 0.000 1.043 143 V CA -0.492 61.401 62.300 -0.678 0.000 0.888 143 V CB 1.763 32.822 31.823 -1.273 0.000 0.995 143 V HN 0.787 nan 8.190 nan 0.000 0.429 144 L N 3.640 124.719 121.223 -0.240 0.000 2.282 144 L HA 0.725 5.092 4.340 0.046 0.000 0.288 144 L C 0.679 177.599 176.870 0.083 0.000 1.033 144 L CA -0.262 54.497 54.840 -0.135 0.000 0.807 144 L CB 1.549 43.555 42.059 -0.088 0.000 1.209 144 L HN 0.802 nan 8.230 nan 0.000 0.423 145 G N 4.205 113.123 108.800 0.196 0.000 2.384 145 G HA2 0.624 4.612 3.960 0.046 0.000 0.316 145 G HA3 0.624 4.612 3.960 0.046 0.000 0.316 145 G C -0.878 174.252 174.900 0.383 0.000 1.160 145 G CA -0.297 45.052 45.100 0.415 0.000 0.936 145 G HN 0.322 nan 8.290 nan 0.000 0.455 146 I N 2.475 123.292 120.570 0.412 0.000 2.339 146 I HA 0.289 4.487 4.170 0.046 0.000 0.290 146 I C 0.250 176.567 176.117 0.333 0.000 0.994 146 I CA -0.469 61.050 61.300 0.364 0.000 1.191 146 I CB 1.706 39.900 38.000 0.323 0.000 1.343 146 I HN 0.267 nan 8.210 nan 0.000 0.458 147 L N 6.937 128.328 121.223 0.279 0.000 2.349 147 L HA 0.464 4.832 4.340 0.046 0.000 0.275 147 L C -0.332 176.634 176.870 0.159 0.000 1.115 147 L CA -0.236 54.734 54.840 0.218 0.000 0.820 147 L CB 0.615 42.788 42.059 0.190 0.000 1.135 147 L HN 0.433 nan 8.230 nan 0.000 0.445 148 I N 2.640 123.280 120.570 0.118 0.000 2.433 148 I HA 0.346 4.543 4.170 0.046 0.000 0.292 148 I C -0.243 175.881 176.117 0.012 0.000 1.001 148 I CA -0.475 60.848 61.300 0.038 0.000 1.119 148 I CB 1.833 39.836 38.000 0.005 0.000 1.289 148 I HN 0.631 nan 8.210 nan 0.000 0.438 149 E N 3.859 124.049 120.200 -0.016 0.000 2.281 149 E HA 0.588 4.966 4.350 0.046 0.000 0.262 149 E C -1.063 175.512 176.600 -0.042 0.000 0.933 149 E CA -0.923 55.466 56.400 -0.018 0.000 0.809 149 E CB 2.776 32.473 29.700 -0.005 0.000 1.242 149 E HN 0.215 nan 8.360 nan 0.000 0.418 150 V N 1.567 121.461 119.914 -0.033 0.000 3.036 150 V HA 0.056 4.203 4.120 0.046 0.000 0.308 150 V C 0.558 176.632 176.094 -0.033 0.000 1.070 150 V CA -0.131 62.146 62.300 -0.039 0.000 1.056 150 V CB 1.327 33.133 31.823 -0.028 0.000 1.084 150 V HN 0.696 nan 8.190 nan 0.000 0.471 151 E N 0.948 121.138 120.200 -0.017 0.000 2.624 151 E HA 0.186 4.564 4.350 0.046 0.000 0.210 151 E C 0.180 176.772 176.600 -0.013 0.000 0.997 151 E CA 0.111 56.503 56.400 -0.014 0.000 0.999 151 E CB 1.046 30.740 29.700 -0.010 0.000 1.040 151 E HN 0.826 nan 8.360 nan 0.000 0.469 152 T N -1.530 113.015 114.554 -0.016 0.000 2.900 152 T HA 0.386 4.764 4.350 0.046 0.000 0.303 152 T C -0.817 173.872 174.700 -0.017 0.000 1.142 152 T CA -0.772 61.320 62.100 -0.013 0.000 1.007 152 T CB 2.375 71.239 68.868 -0.007 0.000 1.156 152 T HN -0.179 nan 8.240 nan 0.000 0.490 153 E N 2.153 122.345 120.200 -0.014 0.000 2.344 153 E HA 0.237 4.615 4.350 0.046 0.000 0.270 153 E C -0.222 176.377 176.600 -0.002 0.000 1.021 153 E CA -0.116 56.276 56.400 -0.014 0.000 0.887 153 E CB 0.435 30.126 29.700 -0.016 0.000 0.997 153 E HN 0.525 nan 8.360 nan 0.000 0.429 154 N N 6.496 125.201 118.700 0.008 0.000 2.462 154 N HA 0.146 4.914 4.740 0.046 0.000 0.242 154 N C -1.982 173.575 175.510 0.079 0.000 1.010 154 N CA -2.095 50.986 53.050 0.053 0.000 0.939 154 N CB 1.168 39.693 38.487 0.062 0.000 1.127 154 N HN 0.361 nan 8.380 nan 0.000 0.509 155 P HA -0.138 nan 4.420 nan 0.000 0.219 155 P C 0.903 178.234 177.300 0.052 0.000 1.146 155 P CA 0.885 63.990 63.100 0.009 0.000 0.808 155 P CB 0.387 32.095 31.700 0.012 0.000 0.779 156 A N -0.008 122.915 122.820 0.171 0.000 1.835 156 A HA -0.203 4.145 4.320 0.046 0.000 0.215 156 A C 2.213 179.881 177.584 0.139 0.000 1.199 156 A CA 1.419 53.595 52.037 0.231 0.000 0.615 156 A CB -2.034 17.104 19.000 0.231 0.000 0.838 156 A HN 0.071 nan 8.150 nan 0.000 0.444 157 Y N 0.755 121.085 120.300 0.049 0.000 2.465 157 Y HA -0.169 4.407 4.550 0.044 0.000 0.289 157 Y C 2.036 177.892 175.900 -0.074 0.000 1.150 157 Y CA 1.249 59.357 58.100 0.013 0.000 1.293 157 Y CB -0.337 38.137 38.460 0.024 0.000 0.977 157 Y HN 0.346 nan 8.280 nan 0.000 0.556 158 D N -1.185 119.207 120.400 -0.013 0.000 2.219 158 D HA -0.142 4.525 4.640 0.046 0.000 0.205 158 D C 1.618 177.763 176.300 -0.258 0.000 0.970 158 D CA 1.101 55.023 54.000 -0.130 0.000 0.851 158 D CB -0.253 40.448 40.800 -0.164 0.000 0.943 158 D HN 0.471 nan 8.370 nan 0.000 0.488 159 H N -0.268 118.558 119.070 -0.407 0.000 2.492 159 H HA -0.047 4.536 4.556 0.045 0.000 0.296 159 H C 1.965 177.031 175.328 -0.436 0.000 1.095 159 H CA 0.878 56.542 56.048 -0.640 0.000 1.281 159 H CB 0.196 28.942 29.762 -1.695 0.000 1.374 159 H HN 0.230 nan 8.280 nan 0.000 0.545 160 I N -1.060 119.391 120.570 -0.197 0.000 2.899 160 I HA -0.096 4.101 4.170 0.046 0.000 0.257 160 I C 1.678 177.760 176.117 -0.059 0.000 1.115 160 I CA 0.270 61.530 61.300 -0.066 0.000 1.451 160 I CB 0.051 38.047 38.000 -0.007 0.000 1.251 160 I HN 0.106 nan 8.210 nan 0.000 0.456 161 L N 0.365 121.550 121.223 -0.063 0.000 2.079 161 L HA -0.190 4.178 4.340 0.046 0.000 0.210 161 L C 2.519 179.332 176.870 -0.095 0.000 1.081 161 L CA 1.227 56.014 54.840 -0.088 0.000 0.752 161 L CB -0.629 41.394 42.059 -0.061 0.000 0.896 161 L HN 0.181 nan 8.230 nan 0.000 0.433 162 S N -0.451 115.212 115.700 -0.061 0.000 2.469 162 S HA -0.112 4.385 4.470 0.046 0.000 0.238 162 S C 1.615 176.262 174.600 0.079 0.000 0.998 162 S CA 1.098 59.301 58.200 0.006 0.000 0.957 162 S CB -0.185 62.987 63.200 -0.046 0.000 0.764 162 S HN 0.388 nan 8.310 nan 0.000 0.514 163 R N 0.036 120.545 120.500 0.016 0.000 2.546 163 R HA 0.379 4.747 4.340 0.046 0.000 0.320 163 R C 1.047 177.350 176.300 0.004 0.000 1.021 163 R CA -0.123 56.017 56.100 0.066 0.000 1.088 163 R CB 0.072 30.398 30.300 0.044 0.000 1.278 163 R HN 0.284 nan 8.270 nan 0.000 0.557 164 L N -0.074 121.045 121.223 -0.175 0.000 2.201 164 L HA -0.146 4.221 4.340 0.046 0.000 0.212 164 L C 1.364 178.096 176.870 -0.229 0.000 1.105 164 L CA 1.306 56.003 54.840 -0.238 0.000 0.775 164 L CB -0.272 41.589 42.059 -0.331 0.000 0.913 164 L HN 0.370 nan 8.230 nan 0.000 0.440 165 H N -0.803 118.259 119.070 -0.012 0.000 2.423 165 H HA -0.104 4.480 4.556 0.048 0.000 0.297 165 H C 1.895 177.240 175.328 0.028 0.000 1.075 165 H CA 0.836 56.884 56.048 0.001 0.000 1.342 165 H CB -0.244 29.518 29.762 -0.001 0.000 1.395 165 H HN 0.362 nan 8.280 nan 0.000 0.530 166 E N 0.945 121.245 120.200 0.167 0.000 2.265 166 E HA -0.067 4.311 4.350 0.046 0.000 0.196 166 E C 0.646 177.312 176.600 0.110 0.000 0.996 166 E CA 1.138 57.611 56.400 0.122 0.000 0.832 166 E CB 0.044 29.804 29.700 0.100 0.000 0.756 166 E HN 0.709 nan 8.360 nan 0.000 0.491 167 I N -2.154 118.470 120.570 0.091 0.000 3.083 167 I HA 0.304 4.501 4.170 0.046 0.000 0.336 167 I C 1.354 177.509 176.117 0.064 0.000 1.497 167 I CA -0.587 60.773 61.300 0.100 0.000 0.936 167 I CB 0.493 38.557 38.000 0.106 0.000 1.671 167 I HN -0.181 nan 8.210 nan 0.000 0.535 168 R N 1.127 121.662 120.500 0.058 0.000 2.091 168 R HA -0.085 4.283 4.340 0.046 0.000 0.238 168 R C -0.105 176.082 176.300 -0.189 0.000 1.136 168 R CA 1.559 57.614 56.100 -0.074 0.000 0.959 168 R CB -0.024 30.227 30.300 -0.082 0.000 0.856 168 R HN 0.432 nan 8.270 nan 0.000 0.437 169 Y N 0.984 121.292 120.300 0.014 0.000 2.354 169 Y HA 0.173 4.751 4.550 0.046 0.000 0.322 169 Y C 0.407 176.296 175.900 -0.017 0.000 1.253 169 Y CA -0.507 57.592 58.100 -0.003 0.000 1.272 169 Y CB 0.585 39.042 38.460 -0.004 0.000 1.255 169 Y HN -0.050 nan 8.280 nan 0.000 0.500 170 K N 1.249 121.706 120.400 0.095 0.000 2.397 170 K HA -0.144 4.204 4.320 0.046 0.000 0.265 170 K C -0.040 176.563 176.600 0.004 0.000 0.982 170 K CA 0.643 56.922 56.287 -0.015 0.000 0.931 170 K CB 0.112 32.562 32.500 -0.082 0.000 0.943 170 K HN 0.864 nan 8.250 nan 0.000 0.501 171 D N 0.257 120.607 120.400 -0.083 0.000 2.921 171 D HA -0.216 4.451 4.640 0.046 0.000 0.202 171 D C -0.482 175.926 176.300 0.180 0.000 1.082 171 D CA 1.283 55.279 54.000 -0.005 0.000 1.014 171 D CB -0.588 40.228 40.800 0.026 0.000 1.120 171 D HN 0.660 nan 8.370 nan 0.000 0.416 172 Q N 0.556 120.446 119.800 0.151 0.000 2.364 172 Q HA 0.306 4.674 4.340 0.046 0.000 0.267 172 Q C 0.508 176.680 176.000 0.286 0.000 0.999 172 Q CA 0.624 56.537 55.803 0.184 0.000 0.886 172 Q CB 1.734 30.569 28.738 0.162 0.000 1.243 172 Q HN 0.210 nan 8.270 nan 0.000 0.415 173 K N 0.490 121.005 120.400 0.192 0.000 2.378 173 K HA 0.646 4.993 4.320 0.046 0.000 0.244 173 K C -0.958 175.685 176.600 0.072 0.000 1.039 173 K CA -0.399 55.962 56.287 0.124 0.000 0.863 173 K CB 2.361 34.801 32.500 -0.099 0.000 1.326 173 K HN 0.602 nan 8.250 nan 0.000 0.460 174 T N -0.693 113.887 114.554 0.044 0.000 2.686 174 T HA 0.331 4.709 4.350 0.046 0.000 0.308 174 T C -1.783 172.940 174.700 0.038 0.000 1.667 174 T CA -0.594 61.533 62.100 0.045 0.000 0.987 174 T CB 1.284 70.191 68.868 0.065 0.000 1.652 174 T HN 0.454 nan 8.240 nan 0.000 0.496 175 S N 0.550 116.275 115.700 0.040 0.000 2.536 175 S HA 0.832 5.329 4.470 0.046 0.000 0.298 175 S C -0.524 174.113 174.600 0.061 0.000 1.083 175 S CA -0.488 57.739 58.200 0.044 0.000 0.995 175 S CB 1.465 64.683 63.200 0.029 0.000 1.058 175 S HN 1.095 nan 8.310 nan 0.000 0.488 176 V N 0.458 120.421 119.914 0.083 0.000 2.914 176 V HA 0.763 4.910 4.120 0.046 0.000 0.314 176 V C -3.139 173.030 176.094 0.124 0.000 1.084 176 V CA -3.070 59.295 62.300 0.109 0.000 0.963 176 V CB 1.255 33.171 31.823 0.155 0.000 1.025 176 V HN 0.551 nan 8.190 nan 0.000 0.432 177 P HA 0.299 nan 4.420 nan 0.000 0.271 177 P C -2.548 174.869 177.300 0.195 0.000 1.220 177 P CA -0.911 62.266 63.100 0.128 0.000 0.768 177 P CB 0.020 31.792 31.700 0.120 0.000 0.848 178 P HA 0.018 nan 4.420 nan 0.000 0.266 178 P C -0.917 176.432 177.300 0.082 0.000 1.193 178 P CA 0.589 63.710 63.100 0.035 0.000 0.770 178 P CB 0.187 31.855 31.700 -0.053 0.000 0.836 179 F N -1.942 117.886 119.950 -0.205 0.000 2.686 179 F HA 0.478 5.032 4.527 0.045 0.000 0.311 179 F C -0.299 175.314 175.800 -0.312 0.000 1.128 179 F CA -1.514 56.273 58.000 -0.355 0.000 0.946 179 F CB 0.824 39.298 39.000 -0.876 0.000 1.336 179 F HN 0.180 nan 8.300 nan 0.000 0.457 180 S N 1.397 116.984 115.700 -0.188 0.000 2.519 180 S HA 0.153 4.651 4.470 0.046 0.000 0.310 180 S C 0.853 175.290 174.600 -0.273 0.000 1.201 180 S CA -0.320 57.753 58.200 -0.211 0.000 1.179 180 S CB 0.044 63.190 63.200 -0.090 0.000 1.104 180 S HN 0.601 nan 8.310 nan 0.000 0.527 181 V N 6.435 126.077 119.914 -0.453 0.000 2.343 181 V HA -0.130 4.018 4.120 0.046 0.000 0.247 181 V C 2.669 178.455 176.094 -0.512 0.000 1.051 181 V CA 2.033 64.075 62.300 -0.431 0.000 1.036 181 V CB -0.772 30.836 31.823 -0.359 0.000 0.654 181 V HN 0.821 nan 8.190 nan 0.000 0.451 182 R N 1.138 121.347 120.500 -0.484 0.000 2.140 182 R HA -0.254 4.114 4.340 0.046 0.000 0.250 182 R C 1.954 177.920 176.300 -0.557 0.000 1.150 182 R CA 2.042 57.733 56.100 -0.683 0.000 0.966 182 R CB -0.726 29.402 30.300 -0.285 0.000 0.869 182 R HN 0.459 nan 8.270 nan 0.000 0.445 183 E N -0.387 119.658 120.200 -0.258 0.000 2.463 183 E HA -0.058 4.320 4.350 0.046 0.000 0.201 183 E C 1.209 177.813 176.600 0.007 0.000 1.045 183 E CA 0.671 57.023 56.400 -0.080 0.000 0.872 183 E CB -0.072 29.637 29.700 0.015 0.000 0.797 183 E HN 0.456 nan 8.360 nan 0.000 0.538 184 L N -0.094 121.073 121.223 -0.093 0.000 2.567 184 L HA 0.137 4.504 4.340 0.046 0.000 0.225 184 L C -0.080 177.089 176.870 0.498 0.000 1.119 184 L CA -0.323 54.606 54.840 0.148 0.000 0.871 184 L CB 0.028 42.036 42.059 -0.085 0.000 1.036 184 L HN -0.008 nan 8.230 nan 0.000 0.459 185 F N 0.605 120.620 119.950 0.108 0.000 2.403 185 F HA 0.473 5.028 4.527 0.045 0.000 0.326 185 F C -1.749 174.032 175.800 -0.031 0.000 1.081 185 F CA -4.139 53.864 58.000 0.005 0.000 1.041 185 F CB -0.635 38.260 39.000 -0.175 0.000 1.234 185 F HN -0.240 nan 8.300 nan 0.000 0.503 186 P HA -0.001 nan 4.420 nan 0.000 0.270 186 P C 0.258 177.554 177.300 -0.006 0.000 1.223 186 P CA -0.104 63.018 63.100 0.037 0.000 0.785 186 P CB 0.890 32.588 31.700 -0.004 0.000 0.923 187 Q N 0.954 120.756 119.800 0.003 0.000 2.124 187 Q HA -0.169 4.198 4.340 0.046 0.000 0.202 187 Q C 0.319 176.300 176.000 -0.033 0.000 0.977 187 Q CA 1.358 57.156 55.803 -0.009 0.000 0.850 187 Q CB 0.112 28.850 28.738 0.001 0.000 0.901 187 Q HN 0.536 nan 8.270 nan 0.000 0.429 188 Q N 0.943 120.719 119.800 -0.041 0.000 2.400 188 Q HA 0.330 4.697 4.340 0.046 0.000 0.255 188 Q C -1.142 174.824 176.000 -0.057 0.000 1.008 188 Q CA -0.236 55.543 55.803 -0.039 0.000 0.841 188 Q CB 1.353 30.074 28.738 -0.028 0.000 1.220 188 Q HN 0.245 nan 8.270 nan 0.000 0.474 189 L N 3.709 124.903 121.223 -0.048 0.000 2.449 189 L HA 0.190 4.558 4.340 0.046 0.000 0.255 189 L C -0.058 176.978 176.870 0.277 0.000 1.167 189 L CA -0.556 54.296 54.840 0.019 0.000 1.090 189 L CB -0.256 41.732 42.059 -0.119 0.000 1.385 189 L HN 0.531 nan 8.230 nan 0.000 0.411 190 Q N 2.851 122.572 119.800 -0.132 0.000 3.389 190 Q HA -0.145 4.223 4.340 0.046 0.000 0.348 190 Q C -0.636 175.172 176.000 -0.320 0.000 1.414 190 Q CA 1.044 56.486 55.803 -0.602 0.000 0.848 190 Q CB -0.573 27.453 28.738 -1.186 0.000 1.262 190 Q HN 0.562 nan 8.270 nan 0.000 0.561 191 F N -0.450 119.274 119.950 -0.376 0.000 2.741 191 F HA 0.772 5.326 4.527 0.046 0.000 0.313 191 F C -1.646 173.954 175.800 -0.333 0.000 1.153 191 F CA -1.779 56.002 58.000 -0.365 0.000 0.931 191 F CB 1.092 39.883 39.000 -0.348 0.000 1.335 191 F HN 0.151 nan 8.300 nan 0.000 0.460 192 F N 1.146 121.340 119.950 0.406 0.000 2.508 192 F HA 0.762 5.317 4.527 0.047 0.000 0.325 192 F C 0.017 176.073 175.800 0.426 0.000 1.090 192 F CA -0.786 57.419 58.000 0.342 0.000 0.945 192 F CB 2.183 41.320 39.000 0.228 0.000 1.156 192 F HN 0.623 nan 8.300 nan 0.000 0.463 193 R N 2.093 122.962 120.500 0.615 0.000 2.807 193 R HA 0.712 5.079 4.340 0.046 0.000 0.276 193 R C -1.928 174.723 176.300 0.585 0.000 0.979 193 R CA -0.821 55.578 56.100 0.497 0.000 0.928 193 R CB 2.495 33.036 30.300 0.401 0.000 1.191 193 R HN 0.812 nan 8.270 nan 0.000 0.471 194 Y N -0.673 119.802 120.300 0.292 0.000 2.717 194 Y HA 0.341 4.917 4.550 0.044 0.000 0.345 194 Y C -2.019 174.034 175.900 0.254 0.000 1.187 194 Y CA -1.344 56.916 58.100 0.267 0.000 1.128 194 Y CB 0.773 39.344 38.460 0.185 0.000 1.360 194 Y HN 0.436 nan 8.280 nan 0.000 0.467 195 N N 1.311 120.143 118.700 0.220 0.000 2.472 195 N HA 0.614 5.381 4.740 0.046 0.000 0.277 195 N C -0.145 175.482 175.510 0.195 0.000 1.081 195 N CA 0.668 53.788 53.050 0.117 0.000 0.973 195 N CB 1.772 40.353 38.487 0.156 0.000 1.105 195 N HN 1.066 nan 8.380 nan 0.000 0.470 196 G N -0.018 108.881 108.800 0.166 0.000 3.003 196 G HA2 0.581 4.568 3.960 0.046 0.000 0.243 196 G HA3 0.581 4.568 3.960 0.046 0.000 0.243 196 G C -0.963 174.113 174.900 0.293 0.000 1.176 196 G CA -0.260 45.037 45.100 0.328 0.000 0.812 196 G HN 0.564 nan 8.290 nan 0.000 0.584 197 S N -1.613 114.310 115.700 0.371 0.000 2.806 197 S HA 0.740 5.237 4.470 0.046 0.000 0.306 197 S C -0.646 174.173 174.600 0.366 0.000 1.167 197 S CA -0.778 57.588 58.200 0.277 0.000 0.847 197 S CB 0.917 64.225 63.200 0.179 0.000 1.216 197 S HN 0.581 nan 8.310 nan 0.000 0.532 198 L N 1.342 122.692 121.223 0.212 0.000 2.436 198 L HA 0.370 4.738 4.340 0.046 0.000 0.265 198 L C 1.586 178.565 176.870 0.182 0.000 1.168 198 L CA -0.171 54.790 54.840 0.201 0.000 0.815 198 L CB 0.943 43.029 42.059 0.044 0.000 1.109 198 L HN 1.076 nan 8.230 nan 0.000 0.462 199 T N -3.332 111.375 114.554 0.256 0.000 3.188 199 T HA 0.102 4.480 4.350 0.046 0.000 0.250 199 T C 0.389 175.173 174.700 0.140 0.000 1.077 199 T CA 0.054 62.281 62.100 0.212 0.000 0.967 199 T CB -0.502 68.524 68.868 0.263 0.000 1.006 199 T HN 0.755 nan 8.240 nan 0.000 0.552 200 T N -1.624 112.833 114.554 -0.162 0.000 2.900 200 T HA 0.609 4.987 4.350 0.046 0.000 0.303 200 T C -3.469 170.538 174.700 -1.155 0.000 1.142 200 T CA -2.152 59.458 62.100 -0.816 0.000 1.007 200 T CB 1.643 70.119 68.868 -0.653 0.000 1.156 200 T HN -0.236 nan 8.240 nan 0.000 0.490 201 P HA 0.162 nan 4.420 nan 0.000 0.266 201 P C -1.941 174.610 177.300 -1.249 0.000 1.186 201 P CA -0.862 61.153 63.100 -1.809 0.000 0.767 201 P CB -0.069 29.874 31.700 -2.928 0.000 0.820 202 P HA 0.019 nan 4.420 nan 0.000 0.237 202 P C -0.397 176.455 177.300 -0.747 0.000 1.178 202 P CA 0.395 62.907 63.100 -0.981 0.000 0.766 202 P CB -0.300 30.591 31.700 -1.348 0.000 0.876 203 c N -4.175 114.041 118.600 -0.640 0.000 4.456 203 c HA -0.176 4.422 4.570 0.046 0.000 0.288 203 c C 0.532 174.566 174.090 -0.094 0.000 1.374 203 c CA -0.824 55.337 56.329 -0.281 0.000 1.956 203 c CB -3.519 38.891 42.510 -0.168 0.000 1.255 203 c HN 0.347 nan 8.230 nan 0.000 0.788 204 Y N 0.071 120.340 120.300 -0.052 0.000 2.881 204 Y HA -0.009 4.572 4.550 0.051 0.000 0.335 204 Y C 1.475 177.383 175.900 0.013 0.000 1.263 204 Y CA 0.390 58.477 58.100 -0.021 0.000 1.572 204 Y CB 0.347 38.785 38.460 -0.036 0.000 1.237 204 Y HN 0.468 nan 8.280 nan 0.000 0.568 205 Q N 2.489 122.409 119.800 0.200 0.000 2.938 205 Q HA 0.020 4.388 4.340 0.046 0.000 0.343 205 Q C 0.704 176.765 176.000 0.101 0.000 1.185 205 Q CA 0.025 55.912 55.803 0.140 0.000 0.939 205 Q CB 0.089 28.897 28.738 0.117 0.000 1.480 205 Q HN 0.709 nan 8.270 nan 0.000 0.442 206 S N -2.315 113.441 115.700 0.094 0.000 2.559 206 S HA 0.136 4.634 4.470 0.046 0.000 0.226 206 S C 0.354 174.962 174.600 0.014 0.000 1.000 206 S CA -0.485 57.736 58.200 0.036 0.000 0.948 206 S CB 0.711 63.907 63.200 -0.006 0.000 0.870 206 S HN 0.233 nan 8.310 nan 0.000 0.497 207 V N 2.274 122.186 119.914 -0.004 0.000 2.539 207 V HA 0.675 4.823 4.120 0.046 0.000 0.292 207 V C -0.782 175.199 176.094 -0.188 0.000 1.045 207 V CA -1.130 61.079 62.300 -0.151 0.000 0.945 207 V CB 1.506 33.132 31.823 -0.328 0.000 0.993 207 V HN 0.473 nan 8.190 nan 0.000 0.464 208 L N 7.990 129.039 121.223 -0.290 0.000 2.283 208 L HA 0.558 4.926 4.340 0.046 0.000 0.281 208 L C -0.865 175.757 176.870 -0.413 0.000 1.033 208 L CA -0.278 54.409 54.840 -0.255 0.000 0.848 208 L CB 0.624 42.566 42.059 -0.196 0.000 1.226 208 L HN 0.753 nan 8.230 nan 0.000 0.429 209 W N 3.980 125.009 121.300 -0.453 0.000 2.202 209 W HA 0.552 5.239 4.660 0.044 0.000 0.332 209 W C 0.091 176.410 176.519 -0.335 0.000 1.263 209 W CA -0.087 56.968 57.345 -0.483 0.000 1.223 209 W CB 1.439 30.398 29.460 -0.834 0.000 1.128 209 W HN 0.434 nan 8.180 nan 0.000 0.573 210 T N 2.329 116.887 114.554 0.006 0.000 2.965 210 T HA 0.400 4.777 4.350 0.046 0.000 0.306 210 T C -1.174 173.430 174.700 -0.161 0.000 0.991 210 T CA -0.679 61.318 62.100 -0.172 0.000 1.001 210 T CB 0.903 69.440 68.868 -0.553 0.000 0.984 210 T HN 0.055 nan 8.240 nan 0.000 0.446 211 V N 4.250 124.151 119.914 -0.022 0.000 2.378 211 V HA 0.470 4.618 4.120 0.046 0.000 0.288 211 V C -0.344 175.771 176.094 0.036 0.000 1.016 211 V CA -0.946 61.355 62.300 0.001 0.000 0.840 211 V CB 0.684 32.517 31.823 0.016 0.000 0.994 211 V HN 0.819 nan 8.190 nan 0.000 0.431 212 F N 2.936 122.989 119.950 0.171 0.000 2.506 212 F HA 0.133 4.687 4.527 0.045 0.000 0.351 212 F C 1.549 177.430 175.800 0.136 0.000 1.136 212 F CA 0.315 58.388 58.000 0.122 0.000 1.298 212 F CB 0.524 39.548 39.000 0.041 0.000 1.145 212 F HN 0.546 nan 8.300 nan 0.000 0.593 213 N N 0.822 119.626 118.700 0.173 0.000 2.290 213 N HA -0.053 4.714 4.740 0.046 0.000 0.179 213 N C 0.442 176.012 175.510 0.101 0.000 1.016 213 N CA 0.678 53.769 53.050 0.069 0.000 0.871 213 N CB 0.257 38.490 38.487 -0.423 0.000 0.987 213 N HN 0.268 nan 8.380 nan 0.000 0.431 214 R N 0.903 121.446 120.500 0.073 0.000 2.582 214 R HA 0.275 4.643 4.340 0.046 0.000 0.271 214 R C -0.228 176.138 176.300 0.109 0.000 1.078 214 R CA -0.151 55.984 56.100 0.058 0.000 1.127 214 R CB 0.489 30.796 30.300 0.012 0.000 1.038 214 R HN 0.209 nan 8.270 nan 0.000 0.500 215 R N -0.088 120.463 120.500 0.085 0.000 2.787 215 R HA 0.633 5.001 4.340 0.046 0.000 0.271 215 R C -0.476 175.867 176.300 0.071 0.000 0.993 215 R CA -0.636 55.522 56.100 0.095 0.000 0.993 215 R CB 1.494 31.842 30.300 0.080 0.000 1.155 215 R HN 0.742 nan 8.270 nan 0.000 0.486 216 A N 1.024 123.890 122.820 0.076 0.000 2.294 216 A HA 0.570 4.918 4.320 0.046 0.000 0.330 216 A C -0.926 176.632 177.584 -0.044 0.000 1.133 216 A CA -0.553 51.511 52.037 0.044 0.000 0.836 216 A CB 0.849 19.912 19.000 0.105 0.000 1.190 216 A HN 0.596 nan 8.150 nan 0.000 0.492 217 Q N 0.066 119.815 119.800 -0.083 0.000 2.375 217 Q HA 0.671 5.039 4.340 0.046 0.000 0.271 217 Q C -1.092 174.804 176.000 -0.173 0.000 1.074 217 Q CA -0.493 55.245 55.803 -0.109 0.000 0.808 217 Q CB 2.609 31.318 28.738 -0.049 0.000 1.327 217 Q HN 0.784 nan 8.270 nan 0.000 0.441 218 I N -2.041 118.428 120.570 -0.169 0.000 2.865 218 I HA 0.592 4.789 4.170 0.046 0.000 0.302 218 I C 0.034 176.098 176.117 -0.088 0.000 1.140 218 I CA -1.062 60.144 61.300 -0.157 0.000 1.021 218 I CB 2.162 40.024 38.000 -0.230 0.000 1.233 218 I HN 0.606 nan 8.210 nan 0.000 0.427 219 S N 3.778 119.440 115.700 -0.062 0.000 2.573 219 S HA 0.091 4.589 4.470 0.046 0.000 0.277 219 S C 0.862 175.435 174.600 -0.045 0.000 1.346 219 S CA -0.334 57.840 58.200 -0.044 0.000 1.034 219 S CB 1.086 64.266 63.200 -0.033 0.000 0.879 219 S HN 0.890 nan 8.310 nan 0.000 0.528 220 M N 3.026 122.605 119.600 -0.034 0.000 2.267 220 M HA 0.075 4.582 4.480 0.046 0.000 0.263 220 M C 1.830 178.109 176.300 -0.034 0.000 1.063 220 M CA 2.052 57.333 55.300 -0.031 0.000 1.090 220 M CB -1.272 31.315 32.600 -0.022 0.000 1.392 220 M HN 0.927 nan 8.290 nan 0.000 0.422 221 G N -0.705 108.076 108.800 -0.033 0.000 2.404 221 G HA2 -0.220 3.768 3.960 0.046 0.000 0.215 221 G HA3 -0.220 3.768 3.960 0.046 0.000 0.215 221 G C 1.419 176.291 174.900 -0.047 0.000 1.174 221 G CA 0.761 45.841 45.100 -0.034 0.000 0.780 221 G HN 0.585 nan 8.290 nan 0.000 0.537 222 Q N -0.632 119.137 119.800 -0.052 0.000 2.050 222 Q HA -0.030 4.337 4.340 0.046 0.000 0.202 222 Q C 2.488 178.433 176.000 -0.092 0.000 0.980 222 Q CA 1.115 56.879 55.803 -0.065 0.000 0.840 222 Q CB -0.295 28.411 28.738 -0.053 0.000 0.898 222 Q HN 0.407 nan 8.270 nan 0.000 0.424 223 L N 1.339 122.512 121.223 -0.082 0.000 2.127 223 L HA -0.197 4.171 4.340 0.046 0.000 0.211 223 L C 1.742 178.549 176.870 -0.105 0.000 1.089 223 L CA 1.815 56.603 54.840 -0.088 0.000 0.757 223 L CB -0.229 41.800 42.059 -0.049 0.000 0.899 223 L HN 0.164 nan 8.230 nan 0.000 0.434 224 E N -0.531 119.621 120.200 -0.080 0.000 2.046 224 E HA -0.257 4.120 4.350 0.046 0.000 0.190 224 E C 2.086 178.620 176.600 -0.110 0.000 0.982 224 E CA 1.121 57.477 56.400 -0.073 0.000 0.800 224 E CB -0.167 29.506 29.700 -0.044 0.000 0.756 224 E HN 0.437 nan 8.360 nan 0.000 0.449 225 K N 0.781 121.111 120.400 -0.116 0.000 2.281 225 K HA -0.175 4.172 4.320 0.046 0.000 0.203 225 K C 2.029 178.486 176.600 -0.238 0.000 1.046 225 K CA 0.579 56.780 56.287 -0.144 0.000 0.938 225 K CB 0.063 32.493 32.500 -0.117 0.000 0.737 225 K HN 0.014 nan 8.250 nan 0.000 0.458 226 L N 1.023 122.063 121.223 -0.305 0.000 2.102 226 L HA -0.033 4.335 4.340 0.046 0.000 0.202 226 L C 1.305 177.775 176.870 -0.666 0.000 1.076 226 L CA 1.427 55.937 54.840 -0.551 0.000 0.761 226 L CB -0.242 41.434 42.059 -0.637 0.000 0.921 226 L HN 0.113 nan 8.230 nan 0.000 0.444 227 Q N -0.292 119.242 119.800 -0.444 0.000 2.541 227 Q HA -0.074 4.293 4.340 0.046 0.000 0.216 227 Q C 0.388 176.355 176.000 -0.056 0.000 0.968 227 Q CA 0.829 56.520 55.803 -0.187 0.000 0.989 227 Q CB -0.342 28.393 28.738 -0.005 0.000 0.991 227 Q HN 0.643 nan 8.270 nan 0.000 0.549 228 T N -1.310 113.179 114.554 -0.108 0.000 11.472 228 T HA -0.200 4.178 4.350 0.046 0.000 0.387 228 T C 0.161 174.781 174.700 -0.133 0.000 1.670 228 T CA 1.134 63.153 62.100 -0.135 0.000 2.698 228 T CB -0.979 67.757 68.868 -0.221 0.000 2.581 228 T HN 0.336 nan 8.240 nan 0.000 0.809 229 L N 1.832 122.996 121.223 -0.099 0.000 2.312 229 L HA 0.669 5.037 4.340 0.046 0.000 0.281 229 L C 0.498 177.330 176.870 -0.064 0.000 1.070 229 L CA -0.423 54.376 54.840 -0.067 0.000 0.805 229 L CB 1.610 43.690 42.059 0.035 0.000 1.174 229 L HN 0.245 nan 8.230 nan 0.000 0.434 230 S N 0.380 115.979 115.700 -0.169 0.000 2.651 230 S HA 0.343 4.841 4.470 0.046 0.000 0.291 230 S C 0.729 175.268 174.600 -0.102 0.000 1.141 230 S CA -0.360 57.731 58.200 -0.182 0.000 1.027 230 S CB 1.569 64.521 63.200 -0.413 0.000 1.043 230 S HN 0.677 nan 8.310 nan 0.000 0.530 231 S N 1.051 116.708 115.700 -0.071 0.000 2.557 231 S HA 0.225 4.723 4.470 0.046 0.000 0.223 231 S C 0.547 175.087 174.600 -0.100 0.000 0.969 231 S CA 0.008 58.157 58.200 -0.085 0.000 0.927 231 S CB -0.541 62.616 63.200 -0.071 0.000 0.806 231 S HN 0.898 nan 8.310 nan 0.000 0.489 232 T N -1.138 113.392 114.554 -0.041 0.000 2.942 232 T HA 0.577 4.955 4.350 0.046 0.000 0.289 232 T C 0.309 175.081 174.700 0.120 0.000 1.044 232 T CA -0.635 61.469 62.100 0.006 0.000 1.023 232 T CB 1.608 70.501 68.868 0.041 0.000 1.123 232 T HN -0.082 nan 8.240 nan 0.000 0.512 233 E N 0.480 120.723 120.200 0.070 0.000 2.208 233 E HA 0.122 4.499 4.350 0.046 0.000 0.193 233 E C 0.676 177.309 176.600 0.055 0.000 0.988 233 E CA 0.906 57.351 56.400 0.075 0.000 0.828 233 E CB 0.105 29.797 29.700 -0.013 0.000 0.763 233 E HN 0.851 nan 8.360 nan 0.000 0.478 237 P HA 0.175 nan 4.420 nan 0.000 0.271 237 P C -0.254 177.101 177.300 0.091 0.000 1.220 237 P CA -0.210 62.932 63.100 0.070 0.000 0.768 237 P CB 0.490 32.214 31.700 0.039 0.000 0.848 238 S N 1.821 117.586 115.700 0.107 0.000 2.565 238 S HA 0.289 4.787 4.470 0.046 0.000 0.276 238 S C -0.191 174.413 174.600 0.006 0.000 1.326 238 S CA -0.629 57.603 58.200 0.054 0.000 1.045 238 S CB 0.758 63.938 63.200 -0.034 0.000 0.918 238 S HN 0.414 nan 8.310 nan 0.000 0.505 239 E N 2.181 122.371 120.200 -0.017 0.000 2.216 239 E HA 0.328 4.706 4.350 0.046 0.000 0.260 239 E C -2.827 173.765 176.600 -0.015 0.000 0.880 239 E CA -2.388 54.007 56.400 -0.009 0.000 0.765 239 E CB 1.605 31.302 29.700 -0.004 0.000 1.174 239 E HN 0.425 nan 8.360 nan 0.000 0.417 240 P HA -0.153 nan 4.420 nan 0.000 0.252 240 P C -0.801 176.535 177.300 0.060 0.000 1.147 240 P CA 0.072 63.188 63.100 0.027 0.000 0.779 240 P CB 0.176 31.901 31.700 0.040 0.000 0.733 241 L N 7.460 128.738 121.223 0.092 0.000 2.385 241 L HA 0.314 4.682 4.340 0.046 0.000 0.285 241 L C -0.193 176.841 176.870 0.272 0.000 1.125 241 L CA 0.008 54.930 54.840 0.136 0.000 0.890 241 L CB -0.667 41.486 42.059 0.156 0.000 1.251 241 L HN 0.165 nan 8.230 nan 0.000 0.445 242 V N 1.578 121.578 119.914 0.143 0.000 3.182 242 V HA 0.572 4.720 4.120 0.046 0.000 0.308 242 V C -0.382 175.661 176.094 -0.085 0.000 1.240 242 V CA -1.029 61.361 62.300 0.151 0.000 1.063 242 V CB 1.709 33.662 31.823 0.216 0.000 1.076 242 V HN 0.457 nan 8.190 nan 0.000 0.446 243 Q N 1.670 121.418 119.800 -0.086 0.000 2.451 243 Q HA -0.177 4.191 4.340 0.046 0.000 0.305 243 Q C 0.207 175.887 176.000 -0.533 0.000 1.345 243 Q CA 1.166 56.859 55.803 -0.182 0.000 0.854 243 Q CB -1.744 26.910 28.738 -0.141 0.000 1.162 243 Q HN 1.175 nan 8.270 nan 0.000 0.440 244 N N -0.272 118.025 118.700 -0.672 0.000 2.558 244 N HA 0.114 4.881 4.740 0.046 0.000 0.281 244 N C -0.489 174.344 175.510 -1.128 0.000 1.219 244 N CA -0.231 52.114 53.050 -1.174 0.000 0.942 244 N CB -0.295 37.662 38.487 -0.882 0.000 1.241 244 N HN 0.388 nan 8.380 nan 0.000 0.511 245 Y N -2.002 117.824 120.300 -0.791 0.000 2.446 245 Y HA 0.592 5.186 4.550 0.073 0.000 0.345 245 Y C 0.067 175.882 175.900 -0.141 0.000 0.984 245 Y CA -1.529 56.310 58.100 -0.435 0.000 1.058 245 Y CB 1.171 39.481 38.460 -0.249 0.000 1.220 245 Y HN -0.099 nan 8.280 nan 0.000 0.455 246 R N 2.333 122.895 120.500 0.103 0.000 2.459 246 R HA 0.589 4.956 4.340 0.046 0.000 0.281 246 R C -0.949 175.364 176.300 0.021 0.000 1.050 246 R CA -0.609 55.528 56.100 0.062 0.000 1.055 246 R CB 1.115 31.471 30.300 0.092 0.000 1.045 246 R HN 0.792 nan 8.270 nan 0.000 0.495 247 V N 5.291 125.166 119.914 -0.066 0.000 2.881 247 V HA 0.158 4.305 4.120 0.046 0.000 0.303 247 V C -1.960 174.040 176.094 -0.157 0.000 1.070 247 V CA -1.532 60.730 62.300 -0.063 0.000 1.074 247 V CB 1.250 33.019 31.823 -0.091 0.000 1.012 247 V HN 0.817 nan 8.190 nan 0.000 0.482 248 P HA 0.064 nan 4.420 nan 0.000 0.265 248 P C -0.656 176.520 177.300 -0.207 0.000 1.193 248 P CA 0.185 63.100 63.100 -0.309 0.000 0.765 248 P CB 0.325 31.759 31.700 -0.444 0.000 0.823 249 Q N 3.383 123.072 119.800 -0.186 0.000 2.204 249 Q HA 0.452 4.819 4.340 0.046 0.000 0.254 249 Q C -2.186 173.742 176.000 -0.120 0.000 0.981 249 Q CA -2.241 53.485 55.803 -0.129 0.000 0.897 249 Q CB -0.409 28.274 28.738 -0.091 0.000 1.273 249 Q HN 0.280 nan 8.270 nan 0.000 0.464 250 P HA -0.011 nan 4.420 nan 0.000 0.268 250 P C 0.428 177.684 177.300 -0.074 0.000 1.204 250 P CA -0.101 62.953 63.100 -0.077 0.000 0.768 250 P CB 0.486 32.153 31.700 -0.055 0.000 0.842 251 L N 3.326 124.496 121.223 -0.088 0.000 2.291 251 L HA 0.004 4.372 4.340 0.046 0.000 0.214 251 L C 0.267 177.107 176.870 -0.051 0.000 1.120 251 L CA 1.028 55.813 54.840 -0.092 0.000 0.799 251 L CB -0.987 41.001 42.059 -0.118 0.000 0.925 251 L HN 0.377 nan 8.230 nan 0.000 0.446 252 N N 1.462 120.138 118.700 -0.040 0.000 2.707 252 N HA -0.301 4.467 4.740 0.046 0.000 0.253 252 N C -0.238 175.263 175.510 -0.015 0.000 0.998 252 N CA 1.156 54.194 53.050 -0.020 0.000 0.751 252 N CB -1.491 36.994 38.487 -0.003 0.000 0.920 252 N HN 0.666 nan 8.380 nan 0.000 0.539 253 Q N -3.135 116.646 119.800 -0.030 0.000 2.453 253 Q HA -0.273 4.095 4.340 0.046 0.000 0.294 253 Q C -0.395 175.593 176.000 -0.020 0.000 1.295 253 Q CA 1.060 56.845 55.803 -0.030 0.000 0.853 253 Q CB -1.002 27.725 28.738 -0.018 0.000 1.193 253 Q HN 0.501 nan 8.270 nan 0.000 0.461 254 R N 0.086 120.572 120.500 -0.024 0.000 2.428 254 R HA 0.428 4.795 4.340 0.046 0.000 0.294 254 R C 0.021 176.289 176.300 -0.053 0.000 1.000 254 R CA -0.289 55.813 56.100 0.003 0.000 0.960 254 R CB 1.144 31.476 30.300 0.053 0.000 1.076 254 R HN -0.045 nan 8.270 nan 0.000 0.475 255 T N 3.229 117.744 114.554 -0.064 0.000 2.889 255 T HA 0.382 4.760 4.350 0.046 0.000 0.291 255 T C 0.192 174.709 174.700 -0.305 0.000 0.995 255 T CA -0.148 61.806 62.100 -0.243 0.000 1.092 255 T CB 0.415 69.070 68.868 -0.356 0.000 0.954 255 T HN 0.296 nan 8.240 nan 0.000 0.506 256 I N 3.626 123.966 120.570 -0.384 0.000 2.389 256 I HA 0.405 4.603 4.170 0.046 0.000 0.288 256 I C -0.714 175.222 176.117 -0.302 0.000 0.999 256 I CA -0.702 60.473 61.300 -0.209 0.000 1.129 256 I CB 1.052 38.957 38.000 -0.158 0.000 1.288 256 I HN 0.496 nan 8.210 nan 0.000 0.444 257 F N 4.412 124.468 119.950 0.176 0.000 2.403 257 F HA 0.781 5.335 4.527 0.046 0.000 0.326 257 F C 0.576 176.499 175.800 0.206 0.000 1.081 257 F CA -0.588 57.499 58.000 0.145 0.000 1.041 257 F CB 1.356 40.414 39.000 0.097 0.000 1.234 257 F HN 0.388 nan 8.300 nan 0.000 0.503 258 A N 0.087 123.086 122.820 0.299 0.000 2.435 258 A HA 0.532 4.879 4.320 0.046 0.000 0.304 258 A C 0.237 177.850 177.584 0.047 0.000 1.064 258 A CA -0.284 51.830 52.037 0.128 0.000 0.727 258 A CB 1.167 20.148 19.000 -0.031 0.000 1.284 258 A HN 0.793 nan 8.150 nan 0.000 0.415 259 S N 0.314 115.891 115.700 -0.204 0.000 2.562 259 S HA 0.268 4.766 4.470 0.046 0.000 0.221 259 S C 0.336 175.116 174.600 0.301 0.000 0.975 259 S CA 0.633 58.698 58.200 -0.225 0.000 0.918 259 S CB -0.746 61.889 63.200 -0.941 0.000 0.772 259 S HN 1.211 nan 8.310 nan 0.000 0.531 260 F N 0.000 119.956 119.950 0.010 0.000 2.286 260 F HA 0.000 4.554 4.527 0.045 0.000 0.279 260 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 260 F CB 0.000 38.913 39.000 -0.145 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574