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 2bo9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEIPPTNYPA SRAALVAQNY INYQQGTPHR VFEVQKVKQA SMEDIPGRGH DATA SEQUENCE KYRLKFAVEE IIQKQVKVNC TAEVLYPSTG QETAPEVNFT FEGETGKNPD DATA SEQUENCE EEDNTFYQRL KSMKEPLEAQ NIPDNFGNVS PEMTLVLHLA WVACGYIIWQ DATA SEQUENCE NSTEDTWYKM VKIQTVKQVQ RNDDFIELDY TILLHNIASQ EIIPWQMQVL DATA SEQUENCE WHPQYGTKVK HNSRLPK 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 0.000 176.248 176.300 -0.087 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.096 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 E N 3.026 123.190 120.200 -0.060 0.000 2.414 2 E HA 0.326 4.676 4.350 0.000 0.000 0.263 2 E C -0.579 175.991 176.600 -0.050 0.000 1.000 2 E CA 0.288 56.661 56.400 -0.045 0.000 0.914 2 E CB 0.442 30.123 29.700 -0.031 0.000 0.948 2 E HN 0.431 nan 8.360 nan 0.000 0.444 3 I N 0.543 121.091 120.570 -0.038 0.000 2.785 3 I HA 0.626 4.796 4.170 0.000 0.000 0.302 3 I C -2.438 173.662 176.117 -0.028 0.000 1.069 3 I CA -3.125 58.150 61.300 -0.041 0.000 1.045 3 I CB 2.262 40.237 38.000 -0.041 0.000 1.236 3 I HN 0.289 nan 8.210 nan 0.000 0.429 4 P HA 0.193 nan 4.420 nan 0.000 0.266 4 P C -2.112 175.173 177.300 -0.026 0.000 1.215 4 P CA -1.004 62.077 63.100 -0.030 0.000 0.763 4 P CB 0.116 31.792 31.700 -0.040 0.000 0.806 5 P HA -0.078 nan 4.420 nan 0.000 0.230 5 P C 0.748 178.046 177.300 -0.003 0.000 1.158 5 P CA 1.252 64.353 63.100 0.002 0.000 0.769 5 P CB -0.034 31.680 31.700 0.023 0.000 0.807 6 T N -1.520 113.033 114.554 -0.001 0.000 3.081 6 T HA 0.065 4.416 4.350 0.000 0.000 0.255 6 T C 0.873 175.576 174.700 0.005 0.000 1.113 6 T CA 0.144 62.253 62.100 0.015 0.000 1.082 6 T CB -0.434 68.449 68.868 0.025 0.000 0.939 6 T HN 0.113 nan 8.240 nan 0.000 0.506 7 N N 1.524 120.196 118.700 -0.046 0.000 2.467 7 N HA 0.156 4.897 4.740 0.000 0.000 0.262 7 N C 0.981 176.399 175.510 -0.152 0.000 1.234 7 N CA -0.506 52.480 53.050 -0.108 0.000 0.952 7 N CB 0.358 38.725 38.487 -0.200 0.000 1.158 7 N HN 0.288 nan 8.380 nan 0.000 0.463 8 Y N 0.125 120.354 120.300 -0.118 0.000 2.274 8 Y HA 0.083 4.633 4.550 0.000 0.000 0.290 8 Y C -1.207 174.436 175.900 -0.428 0.000 1.145 8 Y CA 0.682 58.585 58.100 -0.328 0.000 1.203 8 Y CB -1.985 36.296 38.460 -0.298 0.000 0.984 8 Y HN 0.464 nan 8.280 nan 0.000 0.533 9 P HA -0.163 nan 4.420 nan 0.000 0.215 9 P C 1.727 178.841 177.300 -0.311 0.000 1.153 9 P CA 2.628 65.565 63.100 -0.271 0.000 0.853 9 P CB -0.155 31.461 31.700 -0.140 0.000 0.788 10 A N -0.707 121.994 122.820 -0.200 0.000 1.873 10 A HA -0.159 4.161 4.320 0.000 0.000 0.215 10 A C 2.347 179.781 177.584 -0.251 0.000 1.186 10 A CA 2.125 54.068 52.037 -0.158 0.000 0.616 10 A CB -1.534 17.426 19.000 -0.067 0.000 0.823 10 A HN 0.105 nan 8.150 nan 0.000 0.442 11 S N -0.251 115.285 115.700 -0.273 0.000 2.359 11 S HA -0.193 4.277 4.470 0.000 0.000 0.224 11 S C 2.087 176.400 174.600 -0.479 0.000 1.035 11 S CA 1.578 59.595 58.200 -0.304 0.000 1.018 11 S CB -0.354 62.698 63.200 -0.247 0.000 0.876 11 S HN 0.603 nan 8.310 nan 0.000 0.448 12 R N 1.124 121.198 120.500 -0.710 0.000 2.081 12 R HA -0.017 4.323 4.340 0.000 0.000 0.235 12 R C 2.600 178.675 176.300 -0.376 0.000 1.131 12 R CA 1.304 56.988 56.100 -0.693 0.000 0.960 12 R CB -0.517 29.375 30.300 -0.680 0.000 0.856 12 R HN 0.419 nan 8.270 nan 0.000 0.436 13 A N 1.234 123.824 122.820 -0.383 0.000 1.898 13 A HA -0.058 4.263 4.320 0.000 0.000 0.216 13 A C 2.374 179.747 177.584 -0.351 0.000 1.181 13 A CA 1.501 53.336 52.037 -0.336 0.000 0.620 13 A CB -0.576 18.114 19.000 -0.517 0.000 0.819 13 A HN 0.386 nan 8.150 nan 0.000 0.442 14 A N -0.293 122.267 122.820 -0.433 0.000 1.933 14 A HA -0.089 4.231 4.320 0.000 0.000 0.218 14 A C 2.192 179.456 177.584 -0.532 0.000 1.175 14 A CA 1.553 53.167 52.037 -0.705 0.000 0.628 14 A CB -0.615 17.894 19.000 -0.818 0.000 0.814 14 A HN 0.661 nan 8.150 nan 0.000 0.444 15 L N -0.230 120.807 121.223 -0.311 0.000 2.083 15 L HA -0.129 4.211 4.340 0.000 0.000 0.209 15 L C 2.324 179.135 176.870 -0.097 0.000 1.083 15 L CA 1.412 56.164 54.840 -0.147 0.000 0.752 15 L CB -0.183 41.856 42.059 -0.034 0.000 0.899 15 L HN 0.204 nan 8.230 nan 0.000 0.433 16 V N 0.260 120.105 119.914 -0.116 0.000 2.295 16 V HA -0.310 3.810 4.120 0.000 0.000 0.246 16 V C 2.829 178.877 176.094 -0.078 0.000 1.049 16 V CA 1.768 64.037 62.300 -0.051 0.000 1.024 16 V CB -1.259 30.501 31.823 -0.105 0.000 0.648 16 V HN 0.608 nan 8.190 nan 0.000 0.447 17 A N -0.660 122.054 122.820 -0.177 0.000 1.902 17 A HA -0.317 4.003 4.320 0.000 0.000 0.217 17 A C 2.288 179.812 177.584 -0.100 0.000 1.181 17 A CA 2.164 54.110 52.037 -0.151 0.000 0.623 17 A CB -0.632 18.298 19.000 -0.118 0.000 0.818 17 A HN 0.612 nan 8.150 nan 0.000 0.443 18 Q N -0.181 119.553 119.800 -0.110 0.000 2.077 18 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 18 Q C 1.851 177.865 176.000 0.023 0.000 0.989 18 Q CA 1.981 57.773 55.803 -0.020 0.000 0.853 18 Q CB -0.289 28.438 28.738 -0.019 0.000 0.907 18 Q HN 0.715 nan 8.270 nan 0.000 0.418 19 N N -0.496 118.227 118.700 0.039 0.000 2.188 19 N HA -0.175 4.565 4.740 0.000 0.000 0.184 19 N C 1.714 177.299 175.510 0.124 0.000 1.018 19 N CA 1.225 54.333 53.050 0.096 0.000 0.858 19 N CB -0.353 38.199 38.487 0.109 0.000 0.989 19 N HN 0.357 nan 8.380 nan 0.000 0.426 20 Y N 2.022 122.263 120.300 -0.099 0.000 2.128 20 Y HA -0.133 4.418 4.550 0.000 0.000 0.284 20 Y C 2.288 178.074 175.900 -0.191 0.000 1.154 20 Y CA 1.414 59.349 58.100 -0.275 0.000 1.149 20 Y CB -0.342 37.787 38.460 -0.551 0.000 0.976 20 Y HN -0.039 nan 8.280 nan 0.000 0.505 21 I N 0.205 120.676 120.570 -0.165 0.000 2.179 21 I HA -0.359 3.811 4.170 0.000 0.000 0.242 21 I C 2.012 178.109 176.117 -0.033 0.000 1.088 21 I CA 1.423 62.509 61.300 -0.357 0.000 1.357 21 I CB -0.543 37.095 38.000 -0.604 0.000 1.051 21 I HN 0.291 nan 8.210 nan 0.000 0.409 22 N N 0.363 119.124 118.700 0.101 0.000 2.104 22 N HA -0.258 4.482 4.740 0.000 0.000 0.190 22 N C 1.806 177.439 175.510 0.205 0.000 1.024 22 N CA 1.525 54.696 53.050 0.202 0.000 0.853 22 N CB -0.593 38.014 38.487 0.200 0.000 1.008 22 N HN 0.461 nan 8.380 nan 0.000 0.424 23 Y N 1.339 121.665 120.300 0.043 0.000 2.200 23 Y HA -0.207 4.343 4.550 0.000 0.000 0.290 23 Y C 2.726 178.644 175.900 0.030 0.000 1.137 23 Y CA 1.528 59.671 58.100 0.071 0.000 1.163 23 Y CB 0.029 38.566 38.460 0.128 0.000 0.988 23 Y HN 0.123 nan 8.280 nan 0.000 0.518 24 Q N 0.019 119.734 119.800 -0.141 0.000 2.119 24 Q HA -0.237 4.103 4.340 0.000 0.000 0.201 24 Q C 1.411 177.389 176.000 -0.036 0.000 0.972 24 Q CA 1.944 57.629 55.803 -0.196 0.000 0.847 24 Q CB 0.113 28.736 28.738 -0.193 0.000 0.903 24 Q HN 0.771 nan 8.270 nan 0.000 0.433 25 Q N -2.251 117.595 119.800 0.076 0.000 2.081 25 Q HA 0.299 4.639 4.340 0.000 0.000 0.220 25 Q C 0.258 176.376 176.000 0.197 0.000 0.775 25 Q CA 0.012 55.912 55.803 0.163 0.000 0.983 25 Q CB 0.639 29.531 28.738 0.257 0.000 1.188 25 Q HN 0.144 nan 8.270 nan 0.000 0.458 26 G N 1.074 109.984 108.800 0.183 0.000 2.569 26 G HA2 0.443 4.403 3.960 0.000 0.000 0.249 26 G HA3 0.443 4.403 3.960 0.000 0.000 0.249 26 G C -0.222 174.779 174.900 0.169 0.000 1.216 26 G CA 0.617 45.817 45.100 0.167 0.000 0.845 26 G HN 0.281 nan 8.290 nan 0.000 0.568 27 T N -1.754 112.880 114.554 0.134 0.000 2.812 27 T HA 0.552 4.902 4.350 0.000 0.000 0.294 27 T C -2.363 172.356 174.700 0.031 0.000 1.159 27 T CA -1.378 60.826 62.100 0.173 0.000 1.008 27 T CB 1.993 71.027 68.868 0.276 0.000 1.289 27 T HN 0.111 nan 8.240 nan 0.000 0.514 28 P HA 0.054 nan 4.420 nan 0.000 0.228 28 P C 0.265 177.363 177.300 -0.337 0.000 1.151 28 P CA 1.102 64.038 63.100 -0.273 0.000 0.770 28 P CB -0.146 31.236 31.700 -0.531 0.000 0.786 29 H N -2.456 116.599 119.070 -0.025 0.000 2.581 29 H HA 0.327 4.883 4.556 0.000 0.000 0.275 29 H C 0.456 175.724 175.328 -0.100 0.000 1.126 29 H CA -0.246 55.773 56.048 -0.049 0.000 1.097 29 H CB 0.424 30.179 29.762 -0.012 0.000 1.626 29 H HN -0.123 nan 8.280 nan 0.000 0.565 30 R N 1.241 121.715 120.500 -0.043 0.000 2.713 30 R HA 0.438 4.778 4.340 0.000 0.000 0.282 30 R C -2.202 173.966 176.300 -0.221 0.000 1.472 30 R CA -0.376 55.622 56.100 -0.170 0.000 1.060 30 R CB 0.754 31.000 30.300 -0.089 0.000 1.237 30 R HN 0.010 nan 8.270 nan 0.000 0.484 31 V N 5.491 125.205 119.914 -0.332 0.000 2.623 31 V HA 0.505 4.625 4.120 0.000 0.000 0.304 31 V C -0.789 175.111 176.094 -0.324 0.000 1.054 31 V CA -0.655 61.527 62.300 -0.196 0.000 0.882 31 V CB 1.858 33.688 31.823 0.012 0.000 1.002 31 V HN 0.507 nan 8.190 nan 0.000 0.424 32 F N 2.359 122.326 119.950 0.028 0.000 2.399 32 F HA 0.594 5.121 4.527 0.000 0.000 0.334 32 F C 0.505 176.304 175.800 -0.001 0.000 1.097 32 F CA -0.268 57.753 58.000 0.035 0.000 1.076 32 F CB 1.420 40.487 39.000 0.110 0.000 1.162 32 F HN 0.446 nan 8.300 nan 0.000 0.495 33 E N 1.357 121.678 120.200 0.203 0.000 2.222 33 E HA 0.461 4.811 4.350 0.000 0.000 0.267 33 E C -1.415 175.281 176.600 0.160 0.000 0.884 33 E CA -0.843 55.617 56.400 0.100 0.000 0.764 33 E CB 2.095 31.795 29.700 -0.000 0.000 1.169 33 E HN 0.364 nan 8.360 nan 0.000 0.413 34 V N 4.584 124.573 119.914 0.124 0.000 2.529 34 V HA -0.060 4.060 4.120 0.000 0.000 0.292 34 V C 1.193 177.360 176.094 0.121 0.000 1.028 34 V CA 0.396 62.786 62.300 0.152 0.000 1.074 34 V CB 1.242 33.081 31.823 0.027 0.000 0.958 34 V HN 0.794 nan 8.190 nan 0.000 0.481 35 Q N 3.942 123.830 119.800 0.147 0.000 2.226 35 Q HA 0.156 4.496 4.340 0.000 0.000 0.199 35 Q C 0.601 176.661 176.000 0.099 0.000 0.945 35 Q CA 0.976 56.842 55.803 0.106 0.000 0.861 35 Q CB 0.529 29.328 28.738 0.101 0.000 0.953 35 Q HN 0.733 nan 8.270 nan 0.000 0.490 36 K N -0.297 120.178 120.400 0.126 0.000 2.557 36 K HA 0.316 4.636 4.320 0.000 0.000 0.257 36 K C -1.687 175.000 176.600 0.145 0.000 0.933 36 K CA -0.403 55.949 56.287 0.108 0.000 0.820 36 K CB 2.177 34.730 32.500 0.088 0.000 1.330 36 K HN -0.128 nan 8.250 nan 0.000 0.432 37 V N 4.997 124.975 119.914 0.106 0.000 2.461 37 V HA 0.208 4.328 4.120 0.000 0.000 0.275 37 V C 0.684 176.838 176.094 0.099 0.000 1.047 37 V CA -0.203 62.171 62.300 0.123 0.000 0.955 37 V CB 1.324 33.176 31.823 0.048 0.000 0.988 37 V HN 0.824 nan 8.190 nan 0.000 0.471 38 K N 2.198 122.666 120.400 0.113 0.000 2.244 38 K HA 0.185 4.505 4.320 0.000 0.000 0.200 38 K C 0.653 177.287 176.600 0.055 0.000 1.052 38 K CA 0.342 56.672 56.287 0.072 0.000 0.980 38 K CB 0.409 32.945 32.500 0.061 0.000 0.838 38 K HN 0.613 nan 8.250 nan 0.000 0.481 39 Q N 0.028 119.869 119.800 0.068 0.000 2.340 39 Q HA 0.570 4.911 4.340 0.000 0.000 0.276 39 Q C -2.145 173.894 176.000 0.065 0.000 1.048 39 Q CA -0.566 55.267 55.803 0.050 0.000 0.832 39 Q CB 2.575 31.334 28.738 0.037 0.000 1.373 39 Q HN 0.096 nan 8.270 nan 0.000 0.409 40 A N 1.791 124.639 122.820 0.047 0.000 2.547 40 A HA 0.801 5.121 4.320 0.000 0.000 0.297 40 A C -1.288 176.315 177.584 0.032 0.000 1.056 40 A CA 0.007 52.082 52.037 0.062 0.000 0.688 40 A CB 1.673 20.716 19.000 0.072 0.000 1.282 40 A HN 0.871 nan 8.150 nan 0.000 0.400 41 S N 1.270 116.987 115.700 0.028 0.000 2.607 41 S HA 0.861 5.331 4.470 0.000 0.000 0.273 41 S C -0.743 173.791 174.600 -0.110 0.000 1.148 41 S CA -0.630 57.548 58.200 -0.038 0.000 0.833 41 S CB 1.778 64.953 63.200 -0.041 0.000 1.130 41 S HN 1.238 nan 8.310 nan 0.000 0.470 42 M N 1.970 121.434 119.600 -0.227 0.000 2.326 42 M HA 0.441 4.921 4.480 0.000 0.000 0.292 42 M C -1.878 174.233 176.300 -0.314 0.000 1.081 42 M CA -0.267 54.768 55.300 -0.441 0.000 0.919 42 M CB 2.106 34.248 32.600 -0.765 0.000 1.634 42 M HN 1.007 nan 8.290 nan 0.000 0.451 43 E N 1.959 121.997 120.200 -0.270 0.000 2.187 43 E HA 0.410 4.761 4.350 0.000 0.000 0.268 43 E C -1.578 174.915 176.600 -0.178 0.000 0.896 43 E CA -0.940 55.349 56.400 -0.185 0.000 0.766 43 E CB 2.084 31.721 29.700 -0.105 0.000 1.142 43 E HN 0.420 nan 8.360 nan 0.000 0.408 44 D N 3.448 123.749 120.400 -0.165 0.000 2.313 44 D HA 0.223 4.864 4.640 0.000 0.000 0.239 44 D C -0.877 175.420 176.300 -0.005 0.000 1.142 44 D CA -0.420 53.529 54.000 -0.086 0.000 0.847 44 D CB 0.614 41.343 40.800 -0.119 0.000 1.082 44 D HN 0.469 nan 8.370 nan 0.000 0.480 45 I N 6.492 127.092 120.570 0.050 0.000 2.330 45 I HA 0.202 4.372 4.170 0.000 0.000 0.286 45 I C -1.374 174.773 176.117 0.049 0.000 1.025 45 I CA -2.073 59.249 61.300 0.037 0.000 1.197 45 I CB 1.675 39.696 38.000 0.034 0.000 1.358 45 I HN 0.281 nan 8.210 nan 0.000 0.467 46 P HA -0.235 nan 4.420 nan 0.000 0.218 46 P C 1.479 178.797 177.300 0.031 0.000 1.165 46 P CA 1.627 64.746 63.100 0.031 0.000 0.922 46 P CB 0.180 31.890 31.700 0.018 0.000 0.794 47 G N -2.150 106.666 108.800 0.026 0.000 2.880 47 G HA2 -0.078 3.882 3.960 0.000 0.000 0.209 47 G HA3 -0.078 3.882 3.960 0.000 0.000 0.209 47 G C 1.517 176.433 174.900 0.028 0.000 1.157 47 G CA 0.091 45.205 45.100 0.023 0.000 0.779 47 G HN 0.194 nan 8.290 nan 0.000 0.539 48 R N -0.805 119.717 120.500 0.037 0.000 2.243 48 R HA 0.369 4.709 4.340 0.000 0.000 0.193 48 R C 1.111 177.445 176.300 0.056 0.000 0.933 48 R CA 0.897 57.023 56.100 0.043 0.000 1.105 48 R CB 0.668 30.994 30.300 0.043 0.000 1.169 48 R HN 0.355 nan 8.270 nan 0.000 0.599 49 G N 0.210 109.056 108.800 0.077 0.000 2.270 49 G HA2 -0.075 3.885 3.960 0.000 0.000 0.268 49 G HA3 -0.075 3.885 3.960 0.000 0.000 0.268 49 G C -1.535 173.505 174.900 0.233 0.000 1.312 49 G CA -0.889 44.269 45.100 0.095 0.000 1.050 49 G HN 0.304 nan 8.290 nan 0.000 0.474 50 H N 0.817 119.957 119.070 0.115 0.000 2.556 50 H HA 0.498 5.054 4.556 0.000 0.000 0.310 50 H C -0.045 175.363 175.328 0.133 0.000 1.057 50 H CA -0.425 55.667 56.048 0.073 0.000 1.264 50 H CB 1.641 31.468 29.762 0.109 0.000 1.404 50 H HN 0.449 nan 8.280 nan 0.000 0.462 51 K N 4.572 125.022 120.400 0.083 0.000 2.281 51 K HA 0.188 4.508 4.320 0.000 0.000 0.272 51 K C -1.356 175.221 176.600 -0.038 0.000 1.048 51 K CA -0.619 55.712 56.287 0.074 0.000 0.898 51 K CB 0.527 33.043 32.500 0.026 0.000 1.128 51 K HN 0.459 nan 8.250 nan 0.000 0.460 52 Y N 2.524 122.857 120.300 0.054 0.000 2.308 52 Y HA 0.299 4.849 4.550 0.000 0.000 0.329 52 Y C 0.304 176.204 175.900 0.001 0.000 1.111 52 Y CA -0.584 57.533 58.100 0.028 0.000 1.179 52 Y CB 1.241 39.732 38.460 0.052 0.000 1.201 52 Y HN 0.500 nan 8.280 nan 0.000 0.483 53 R N 3.496 124.069 120.500 0.122 0.000 2.387 53 R HA 0.720 5.060 4.340 0.000 0.000 0.314 53 R C -2.190 174.177 176.300 0.111 0.000 0.958 53 R CA -0.375 55.775 56.100 0.083 0.000 0.846 53 R CB 0.391 30.708 30.300 0.029 0.000 1.147 53 R HN 0.767 nan 8.270 nan 0.000 0.447 54 L N 3.329 124.632 121.223 0.134 0.000 2.401 54 L HA 0.589 4.929 4.340 0.000 0.000 0.266 54 L C -0.486 176.512 176.870 0.213 0.000 0.991 54 L CA -1.077 53.882 54.840 0.197 0.000 0.818 54 L CB 2.192 44.402 42.059 0.252 0.000 1.321 54 L HN 0.420 nan 8.230 nan 0.000 0.413 55 K N 3.354 123.869 120.400 0.192 0.000 2.413 55 K HA 0.630 4.950 4.320 0.000 0.000 0.257 55 K C -1.598 175.117 176.600 0.192 0.000 0.946 55 K CA -0.340 56.001 56.287 0.090 0.000 0.823 55 K CB 1.686 34.203 32.500 0.029 0.000 1.109 55 K HN 0.515 nan 8.250 nan 0.000 0.427 56 F N 0.118 120.065 119.950 -0.005 0.000 2.645 56 F HA 0.721 5.248 4.527 0.000 0.000 0.310 56 F C -1.068 174.745 175.800 0.022 0.000 1.102 56 F CA -1.403 56.599 58.000 0.004 0.000 0.952 56 F CB 1.058 40.052 39.000 -0.009 0.000 1.326 56 F HN 0.342 nan 8.300 nan 0.000 0.456 57 A N 1.820 124.746 122.820 0.177 0.000 2.290 57 A HA 0.782 5.102 4.320 0.000 0.000 0.310 57 A C -0.523 177.187 177.584 0.211 0.000 1.202 57 A CA -0.346 51.756 52.037 0.109 0.000 0.837 57 A CB 0.806 19.864 19.000 0.097 0.000 1.139 57 A HN 1.565 nan 8.150 nan 0.000 0.509 58 V N 0.035 120.055 119.914 0.178 0.000 2.919 58 V HA 0.803 4.924 4.120 0.000 0.000 0.316 58 V C -0.546 175.693 176.094 0.243 0.000 1.077 58 V CA -0.824 61.630 62.300 0.257 0.000 0.977 58 V CB 1.674 33.678 31.823 0.300 0.000 1.039 58 V HN 0.882 nan 8.190 nan 0.000 0.441 59 E N 0.957 121.313 120.200 0.260 0.000 2.266 59 E HA 0.376 4.726 4.350 0.000 0.000 0.268 59 E C -1.250 175.460 176.600 0.184 0.000 0.879 59 E CA -0.757 55.759 56.400 0.193 0.000 0.762 59 E CB 2.501 32.259 29.700 0.097 0.000 1.199 59 E HN 0.778 nan 8.360 nan 0.000 0.422 60 E N 3.748 123.975 120.200 0.046 0.000 2.180 60 E HA 0.072 4.423 4.350 0.000 0.000 0.283 60 E C 0.454 176.962 176.600 -0.153 0.000 1.061 60 E CA -0.101 56.138 56.400 -0.267 0.000 0.861 60 E CB 0.620 30.073 29.700 -0.412 0.000 1.056 60 E HN 0.666 nan 8.360 nan 0.000 0.407 61 I N 2.093 122.568 120.570 -0.158 0.000 3.603 61 I HA 0.006 4.176 4.170 0.000 0.000 0.297 61 I C 1.015 177.073 176.117 -0.097 0.000 1.269 61 I CA -0.166 61.077 61.300 -0.096 0.000 1.361 61 I CB 0.129 38.075 38.000 -0.089 0.000 1.063 61 I HN 0.259 nan 8.210 nan 0.000 0.448 62 I N 1.489 121.966 120.570 -0.153 0.000 2.296 62 I HA -0.062 4.108 4.170 0.000 0.000 0.242 62 I C 2.366 178.446 176.117 -0.062 0.000 1.087 62 I CA 1.451 62.652 61.300 -0.166 0.000 1.393 62 I CB -1.256 36.580 38.000 -0.274 0.000 1.093 62 I HN 0.391 nan 8.210 nan 0.000 0.421 63 Q N 0.448 120.214 119.800 -0.056 0.000 2.396 63 Q HA 0.064 4.404 4.340 0.000 0.000 0.209 63 Q C 0.050 176.036 176.000 -0.024 0.000 0.906 63 Q CA -0.034 55.758 55.803 -0.019 0.000 0.927 63 Q CB 0.542 29.272 28.738 -0.014 0.000 1.069 63 Q HN 0.358 nan 8.270 nan 0.000 0.523 64 K N -0.286 120.090 120.400 -0.040 0.000 3.339 64 K HA -0.210 4.110 4.320 0.000 0.000 0.299 64 K C 0.688 177.280 176.600 -0.013 0.000 1.270 64 K CA 0.513 56.786 56.287 -0.023 0.000 0.875 64 K CB -0.910 31.584 32.500 -0.009 0.000 1.298 64 K HN 0.160 nan 8.250 nan 0.000 0.485 65 Q N -0.180 119.608 119.800 -0.020 0.000 2.287 65 Q HA 0.115 4.455 4.340 0.000 0.000 0.201 65 Q C 0.836 176.835 176.000 -0.002 0.000 0.946 65 Q CA 0.671 56.468 55.803 -0.010 0.000 0.868 65 Q CB 0.482 29.212 28.738 -0.014 0.000 0.967 65 Q HN 0.211 nan 8.270 nan 0.000 0.516 66 V N 3.031 122.941 119.914 -0.006 0.000 2.455 66 V HA 0.165 4.285 4.120 0.000 0.000 0.273 66 V C -0.063 176.066 176.094 0.059 0.000 1.045 66 V CA 0.113 62.425 62.300 0.019 0.000 0.976 66 V CB 0.623 32.462 31.823 0.026 0.000 0.993 66 V HN 0.116 nan 8.190 nan 0.000 0.475 67 K N 4.254 124.685 120.400 0.052 0.000 2.578 67 K HA 0.738 5.058 4.320 0.000 0.000 0.250 67 K C -1.481 175.148 176.600 0.047 0.000 0.955 67 K CA -0.438 55.889 56.287 0.067 0.000 0.825 67 K CB 2.560 35.090 32.500 0.050 0.000 1.151 67 K HN 0.427 nan 8.250 nan 0.000 0.432 68 V N 2.298 122.246 119.914 0.056 0.000 3.087 68 V HA 0.401 4.521 4.120 0.000 0.000 0.306 68 V C -1.498 174.621 176.094 0.043 0.000 1.187 68 V CA -0.888 61.431 62.300 0.030 0.000 0.999 68 V CB 2.409 34.212 31.823 -0.034 0.000 1.049 68 V HN 0.719 nan 8.190 nan 0.000 0.431 69 N N 2.081 120.793 118.700 0.020 0.000 2.524 69 N HA 0.508 5.248 4.740 0.000 0.000 0.283 69 N C -0.867 174.593 175.510 -0.083 0.000 1.142 69 N CA -0.038 52.981 53.050 -0.052 0.000 0.984 69 N CB 1.553 40.011 38.487 -0.048 0.000 1.155 69 N HN 0.772 nan 8.380 nan 0.000 0.467 70 C N 0.634 119.701 119.300 -0.388 0.000 2.698 70 C HA 0.561 5.021 4.460 0.000 0.000 0.309 70 C C -0.391 174.212 174.990 -0.644 0.000 1.186 70 C CA -0.275 58.380 59.018 -0.605 0.000 1.474 70 C CB 1.005 28.109 27.740 -1.060 0.000 2.020 70 C HN 0.681 nan 8.230 nan 0.000 0.474 71 T N 3.939 118.277 114.554 -0.360 0.000 2.797 71 T HA 0.779 5.129 4.350 0.000 0.000 0.279 71 T C -0.261 174.391 174.700 -0.080 0.000 0.991 71 T CA -0.154 61.837 62.100 -0.181 0.000 0.979 71 T CB 1.380 70.188 68.868 -0.101 0.000 0.943 71 T HN 1.117 nan 8.240 nan 0.000 0.444 72 A N 3.136 125.998 122.820 0.070 0.000 2.515 72 A HA 0.788 5.109 4.320 0.000 0.000 0.296 72 A C -1.025 176.602 177.584 0.073 0.000 1.094 72 A CA -0.894 51.211 52.037 0.114 0.000 0.718 72 A CB 1.479 20.629 19.000 0.249 0.000 1.307 72 A HN 0.751 nan 8.150 nan 0.000 0.408 73 E N 0.151 120.359 120.200 0.013 0.000 2.187 73 E HA 0.566 4.916 4.350 0.000 0.000 0.268 73 E C -1.520 175.047 176.600 -0.055 0.000 0.896 73 E CA -0.715 55.685 56.400 0.000 0.000 0.766 73 E CB 2.438 32.130 29.700 -0.013 0.000 1.142 73 E HN 0.325 nan 8.360 nan 0.000 0.408 74 V N 3.867 123.761 119.914 -0.032 0.000 2.443 74 V HA 0.248 4.368 4.120 0.000 0.000 0.293 74 V C -1.033 175.019 176.094 -0.070 0.000 1.021 74 V CA -0.786 61.425 62.300 -0.148 0.000 0.848 74 V CB 1.474 33.129 31.823 -0.281 0.000 0.998 74 V HN 0.475 nan 8.190 nan 0.000 0.424 75 L N 6.604 127.772 121.223 -0.092 0.000 2.276 75 L HA 0.585 4.925 4.340 0.000 0.000 0.286 75 L C -0.981 175.890 176.870 0.001 0.000 1.024 75 L CA -0.045 54.810 54.840 0.025 0.000 0.826 75 L CB 0.638 42.719 42.059 0.037 0.000 1.211 75 L HN 0.536 nan 8.230 nan 0.000 0.422 76 Y N 6.971 127.354 120.300 0.138 0.000 2.336 76 Y HA 0.428 4.978 4.550 0.000 0.000 0.335 76 Y C -1.795 174.128 175.900 0.039 0.000 1.046 76 Y CA -1.951 56.199 58.100 0.084 0.000 1.198 76 Y CB 0.464 38.979 38.460 0.091 0.000 1.182 76 Y HN 0.547 nan 8.280 nan 0.000 0.502 77 P HA 0.005 nan 4.420 nan 0.000 0.270 77 P C -0.572 176.748 177.300 0.034 0.000 1.223 77 P CA -0.257 62.892 63.100 0.081 0.000 0.785 77 P CB 0.829 32.565 31.700 0.060 0.000 0.923 78 S N 0.840 116.540 115.700 0.000 0.000 2.544 78 S HA 0.032 4.502 4.470 0.000 0.000 0.290 78 S C 0.417 174.996 174.600 -0.035 0.000 1.276 78 S CA 0.199 58.370 58.200 -0.047 0.000 1.075 78 S CB -0.856 62.329 63.200 -0.025 0.000 0.849 78 S HN 0.443 nan 8.310 nan 0.000 0.494 79 T N 3.422 117.939 114.554 -0.062 0.000 2.777 79 T HA 0.263 4.613 4.350 0.000 0.000 0.273 79 T C 1.459 176.147 174.700 -0.019 0.000 1.016 79 T CA 1.374 63.450 62.100 -0.039 0.000 1.156 79 T CB -0.208 68.630 68.868 -0.051 0.000 1.019 79 T HN 1.110 nan 8.240 nan 0.000 0.503 80 G N 3.073 111.869 108.800 -0.007 0.000 2.211 80 G HA2 -0.156 3.804 3.960 0.000 0.000 0.201 80 G HA3 -0.156 3.804 3.960 0.000 0.000 0.201 80 G C -0.170 174.733 174.900 0.004 0.000 0.997 80 G CA -0.455 44.644 45.100 -0.002 0.000 0.652 80 G HN 0.689 nan 8.290 nan 0.000 0.500 81 Q N 0.068 119.872 119.800 0.007 0.000 2.316 81 Q HA 0.559 4.899 4.340 0.000 0.000 0.264 81 Q C -0.738 175.269 176.000 0.012 0.000 0.987 81 Q CA -0.743 55.067 55.803 0.011 0.000 0.852 81 Q CB 1.987 30.735 28.738 0.016 0.000 1.287 81 Q HN 0.133 nan 8.270 nan 0.000 0.448 82 E N 2.444 122.649 120.200 0.009 0.000 2.069 82 E HA 0.125 4.475 4.350 0.000 0.000 0.254 82 E C -1.292 175.306 176.600 -0.003 0.000 1.088 82 E CA -0.211 56.192 56.400 0.005 0.000 1.017 82 E CB -0.007 29.697 29.700 0.006 0.000 1.226 82 E HN 0.579 nan 8.360 nan 0.000 0.458 83 T N -0.349 114.202 114.554 -0.004 0.000 2.900 83 T HA 0.813 5.163 4.350 0.000 0.000 0.295 83 T C 0.152 174.830 174.700 -0.038 0.000 1.044 83 T CA -0.752 61.338 62.100 -0.016 0.000 0.995 83 T CB 1.621 70.497 68.868 0.014 0.000 1.072 83 T HN 0.286 nan 8.240 nan 0.000 0.473 84 A N 2.560 125.317 122.820 -0.104 0.000 2.425 84 A HA 0.633 4.953 4.320 0.000 0.000 0.242 84 A C -2.307 175.275 177.584 -0.003 0.000 1.077 84 A CA -1.300 50.626 52.037 -0.186 0.000 0.781 84 A CB -0.956 17.718 19.000 -0.543 0.000 1.020 84 A HN 0.697 nan 8.150 nan 0.000 0.494 85 P HA 0.110 nan 4.420 nan 0.000 0.266 85 P C -0.586 176.837 177.300 0.205 0.000 1.193 85 P CA 0.338 63.474 63.100 0.060 0.000 0.770 85 P CB 0.343 32.001 31.700 -0.069 0.000 0.836 86 E N 0.552 120.791 120.200 0.065 0.000 2.197 86 E HA 0.404 4.754 4.350 0.000 0.000 0.281 86 E C -0.833 175.680 176.600 -0.144 0.000 0.995 86 E CA -0.725 55.698 56.400 0.039 0.000 0.808 86 E CB 1.011 30.730 29.700 0.031 0.000 1.093 86 E HN 0.095 nan 8.360 nan 0.000 0.394 87 V N 3.270 122.962 119.914 -0.369 0.000 2.588 87 V HA 0.370 4.490 4.120 0.000 0.000 0.304 87 V C -0.666 175.111 176.094 -0.529 0.000 1.042 87 V CA -0.919 61.008 62.300 -0.621 0.000 0.877 87 V CB 1.907 32.966 31.823 -1.273 0.000 0.996 87 V HN 0.686 nan 8.190 nan 0.000 0.425 88 N N 3.348 121.892 118.700 -0.260 0.000 2.225 88 N HA 0.842 5.582 4.740 0.000 0.000 0.298 88 N C -1.312 174.187 175.510 -0.018 0.000 1.076 88 N CA -0.592 52.376 53.050 -0.137 0.000 0.792 88 N CB 2.576 40.994 38.487 -0.116 0.000 1.498 88 N HN 0.690 nan 8.380 nan 0.000 0.474 89 F N -1.515 118.339 119.950 -0.160 0.000 2.645 89 F HA 0.774 5.301 4.527 0.000 0.000 0.310 89 F C -1.303 174.362 175.800 -0.224 0.000 1.102 89 F CA -0.704 57.172 58.000 -0.208 0.000 0.952 89 F CB 1.771 40.614 39.000 -0.262 0.000 1.326 89 F HN 0.168 nan 8.300 nan 0.000 0.456 90 T N 2.917 117.353 114.554 -0.197 0.000 3.031 90 T HA 0.443 4.793 4.350 0.000 0.000 0.305 90 T C -1.215 173.386 174.700 -0.165 0.000 0.985 90 T CA -0.331 61.634 62.100 -0.225 0.000 1.008 90 T CB 0.619 69.395 68.868 -0.154 0.000 1.005 90 T HN 0.462 nan 8.240 nan 0.000 0.444 91 F N 2.413 122.374 119.950 0.019 0.000 2.471 91 F HA 0.226 4.753 4.527 0.000 0.000 0.353 91 F C 1.283 177.049 175.800 -0.057 0.000 1.113 91 F CA -0.821 57.156 58.000 -0.038 0.000 1.262 91 F CB 0.605 39.594 39.000 -0.019 0.000 1.146 91 F HN 0.525 nan 8.300 nan 0.000 0.578 92 E N 2.879 123.170 120.200 0.152 0.000 1.941 92 E HA 0.434 4.784 4.350 0.000 0.000 0.275 92 E C 0.530 177.169 176.600 0.065 0.000 1.113 92 E CA 0.256 56.694 56.400 0.064 0.000 0.878 92 E CB -0.230 29.481 29.700 0.019 0.000 1.070 92 E HN 0.852 nan 8.360 nan 0.000 0.399 93 G N 3.842 112.677 108.800 0.058 0.000 2.632 93 G HA2 -0.276 3.684 3.960 0.000 0.000 0.224 93 G HA3 -0.276 3.684 3.960 0.000 0.000 0.224 93 G C -0.528 174.385 174.900 0.022 0.000 1.341 93 G CA -0.334 44.785 45.100 0.032 0.000 0.880 93 G HN 0.633 nan 8.290 nan 0.000 0.566 94 E N 0.147 120.347 120.200 -0.000 0.000 2.415 94 E HA 0.378 4.728 4.350 0.000 0.000 0.262 94 E C 0.935 177.496 176.600 -0.065 0.000 1.038 94 E CA 0.817 57.206 56.400 -0.018 0.000 0.921 94 E CB 0.392 30.085 29.700 -0.011 0.000 0.950 94 E HN 0.832 nan 8.360 nan 0.000 0.438 95 T N -0.524 113.978 114.554 -0.088 0.000 3.415 95 T HA 0.477 4.827 4.350 0.000 0.000 0.282 95 T C 0.514 175.187 174.700 -0.046 0.000 1.007 95 T CA -0.237 61.778 62.100 -0.142 0.000 0.958 95 T CB 0.271 68.920 68.868 -0.365 0.000 1.171 95 T HN 0.792 nan 8.240 nan 0.000 0.500 96 G N 1.449 110.232 108.800 -0.028 0.000 2.725 96 G HA2 -0.133 3.827 3.960 0.000 0.000 0.220 96 G HA3 -0.133 3.827 3.960 0.000 0.000 0.220 96 G C -0.855 174.042 174.900 -0.006 0.000 1.357 96 G CA -0.605 44.486 45.100 -0.015 0.000 0.866 96 G HN 0.690 nan 8.290 nan 0.000 0.548 97 K N -0.192 120.204 120.400 -0.006 0.000 2.164 97 K HA 0.495 4.815 4.320 0.000 0.000 0.258 97 K C 0.260 176.861 176.600 0.003 0.000 0.951 97 K CA -0.683 55.602 56.287 -0.002 0.000 0.844 97 K CB 0.887 33.382 32.500 -0.007 0.000 1.099 97 K HN 0.614 nan 8.250 nan 0.000 0.435 98 N N 3.384 122.091 118.700 0.013 0.000 2.483 98 N HA 0.076 4.816 4.740 0.000 0.000 0.264 98 N C -2.215 173.302 175.510 0.011 0.000 1.197 98 N CA -1.292 51.772 53.050 0.024 0.000 0.927 98 N CB 0.759 39.267 38.487 0.035 0.000 1.065 98 N HN 0.281 nan 8.380 nan 0.000 0.461 99 P HA 0.132 nan 4.420 nan 0.000 0.226 99 P C -0.588 176.702 177.300 -0.015 0.000 1.783 99 P CA -0.131 62.956 63.100 -0.022 0.000 0.980 99 P CB 0.314 31.999 31.700 -0.025 0.000 1.967 100 D N 1.040 121.435 120.400 -0.008 0.000 2.117 100 D HA -0.157 4.483 4.640 0.000 0.000 0.197 100 D C 1.612 177.908 176.300 -0.007 0.000 0.987 100 D CA 1.431 55.430 54.000 -0.002 0.000 0.829 100 D CB 0.075 40.864 40.800 -0.018 0.000 0.961 100 D HN 0.442 nan 8.370 nan 0.000 0.460 101 E N 0.538 120.721 120.200 -0.029 0.000 2.072 101 E HA -0.151 4.199 4.350 0.000 0.000 0.191 101 E C 2.029 178.613 176.600 -0.027 0.000 0.985 101 E CA 0.768 57.154 56.400 -0.023 0.000 0.801 101 E CB -0.007 29.675 29.700 -0.030 0.000 0.750 101 E HN 0.270 nan 8.360 nan 0.000 0.452 102 E N 1.118 121.242 120.200 -0.127 0.000 2.058 102 E HA -0.193 4.157 4.350 0.000 0.000 0.194 102 E C 1.742 178.331 176.600 -0.018 0.000 0.997 102 E CA 1.384 57.617 56.400 -0.277 0.000 0.801 102 E CB -0.065 29.096 29.700 -0.899 0.000 0.746 102 E HN 0.173 nan 8.360 nan 0.000 0.450 103 D N -0.000 120.466 120.400 0.111 0.000 2.144 103 D HA -0.086 4.554 4.640 0.000 0.000 0.200 103 D C 1.535 178.099 176.300 0.440 0.000 0.978 103 D CA 0.711 54.988 54.000 0.462 0.000 0.833 103 D CB -0.314 40.758 40.800 0.454 0.000 0.961 103 D HN 0.197 nan 8.370 nan 0.000 0.470 104 N N 0.045 118.868 118.700 0.205 0.000 2.188 104 N HA -0.093 4.647 4.740 0.000 0.000 0.184 104 N C 1.633 177.272 175.510 0.216 0.000 1.018 104 N CA 1.047 54.193 53.050 0.159 0.000 0.858 104 N CB 0.009 38.526 38.487 0.049 0.000 0.989 104 N HN 0.119 nan 8.380 nan 0.000 0.426 105 T N 1.101 115.769 114.554 0.189 0.000 2.684 105 T HA -0.143 4.207 4.350 0.000 0.000 0.267 105 T C 1.585 176.436 174.700 0.252 0.000 1.036 105 T CA 0.906 63.108 62.100 0.170 0.000 1.148 105 T CB -0.425 68.520 68.868 0.129 0.000 0.863 105 T HN 0.272 nan 8.240 nan 0.000 0.436 106 F N 0.475 120.542 119.950 0.195 0.000 2.102 106 F HA -0.178 4.349 4.527 0.000 0.000 0.298 106 F C 2.296 178.249 175.800 0.256 0.000 1.105 106 F CA 1.210 59.334 58.000 0.207 0.000 1.239 106 F CB -0.326 38.825 39.000 0.251 0.000 0.991 106 F HN 0.154 nan 8.300 nan 0.000 0.474 107 Y N 1.634 122.004 120.300 0.117 0.000 2.114 107 Y HA -0.333 4.217 4.550 0.000 0.000 0.282 107 Y C 2.477 178.301 175.900 -0.127 0.000 1.165 107 Y CA 2.208 60.277 58.100 -0.051 0.000 1.148 107 Y CB -0.841 37.511 38.460 -0.181 0.000 0.972 107 Y HN 0.172 nan 8.280 nan 0.000 0.504 108 Q N 0.067 119.751 119.800 -0.193 0.000 2.119 108 Q HA -0.167 4.173 4.340 0.000 0.000 0.201 108 Q C 2.333 178.203 176.000 -0.217 0.000 0.972 108 Q CA 1.511 57.151 55.803 -0.272 0.000 0.847 108 Q CB -0.371 28.318 28.738 -0.081 0.000 0.903 108 Q HN 0.392 nan 8.270 nan 0.000 0.433 109 R N 0.559 120.985 120.500 -0.124 0.000 2.070 109 R HA -0.029 4.311 4.340 0.000 0.000 0.233 109 R C 2.391 178.595 176.300 -0.160 0.000 1.137 109 R CA 0.964 57.010 56.100 -0.090 0.000 0.945 109 R CB -0.762 29.546 30.300 0.013 0.000 0.845 109 R HN 0.205 nan 8.270 nan 0.000 0.430 110 L N 0.329 121.391 121.223 -0.268 0.000 2.017 110 L HA -0.196 4.145 4.340 0.000 0.000 0.208 110 L C 2.454 179.186 176.870 -0.230 0.000 1.073 110 L CA 1.444 56.124 54.840 -0.266 0.000 0.745 110 L CB -0.395 41.438 42.059 -0.376 0.000 0.894 110 L HN 0.215 nan 8.230 nan 0.000 0.432 111 K N -0.423 119.771 120.400 -0.344 0.000 2.097 111 K HA -0.125 4.195 4.320 0.000 0.000 0.206 111 K C 2.088 178.570 176.600 -0.196 0.000 1.049 111 K CA 1.439 57.537 56.287 -0.315 0.000 0.933 111 K CB 0.098 32.264 32.500 -0.556 0.000 0.717 111 K HN 0.204 nan 8.250 nan 0.000 0.442 112 S N 0.658 116.248 115.700 -0.184 0.000 2.489 112 S HA 0.070 4.540 4.470 0.000 0.000 0.228 112 S C 0.697 175.249 174.600 -0.080 0.000 0.995 112 S CA 0.163 58.294 58.200 -0.116 0.000 0.934 112 S CB 0.014 63.153 63.200 -0.102 0.000 0.771 112 S HN 0.269 nan 8.310 nan 0.000 0.522 113 M N 2.829 122.380 119.600 -0.082 0.000 2.338 113 M HA -0.045 4.436 4.480 0.000 0.000 0.360 113 M C 1.480 177.753 176.300 -0.045 0.000 1.547 113 M CA 0.129 55.395 55.300 -0.057 0.000 1.001 113 M CB 0.520 33.085 32.600 -0.058 0.000 2.008 113 M HN 0.242 nan 8.290 nan 0.000 0.464 114 K N 2.373 122.753 120.400 -0.034 0.000 2.057 114 K HA -0.035 4.285 4.320 0.000 0.000 0.207 114 K C -0.075 176.512 176.600 -0.023 0.000 1.049 114 K CA 0.981 57.252 56.287 -0.026 0.000 0.931 114 K CB 0.113 32.600 32.500 -0.021 0.000 0.714 114 K HN 0.493 nan 8.250 nan 0.000 0.440 115 E N 1.895 122.082 120.200 -0.023 0.000 2.191 115 E HA 0.304 4.654 4.350 0.000 0.000 0.278 115 E C -2.518 174.067 176.600 -0.025 0.000 0.972 115 E CA -2.997 53.391 56.400 -0.020 0.000 0.804 115 E CB 1.243 30.933 29.700 -0.017 0.000 1.110 115 E HN 0.057 nan 8.360 nan 0.000 0.394 116 P HA -0.008 nan 4.420 nan 0.000 0.265 116 P C 0.111 177.390 177.300 -0.034 0.000 1.193 116 P CA -0.124 62.958 63.100 -0.029 0.000 0.765 116 P CB 0.369 32.055 31.700 -0.024 0.000 0.823 117 L N 3.322 124.519 121.223 -0.043 0.000 2.540 117 L HA 0.020 4.360 4.340 0.000 0.000 0.276 117 L C 0.261 177.100 176.870 -0.051 0.000 1.212 117 L CA 0.972 55.784 54.840 -0.046 0.000 0.893 117 L CB -0.011 42.015 42.059 -0.054 0.000 1.138 117 L HN 0.391 nan 8.230 nan 0.000 0.491 118 E N 4.447 124.622 120.200 -0.041 0.000 2.274 118 E HA 0.694 5.044 4.350 0.000 0.000 0.269 118 E C -1.413 175.170 176.600 -0.029 0.000 0.891 118 E CA -0.663 55.715 56.400 -0.038 0.000 0.784 118 E CB 1.897 31.582 29.700 -0.025 0.000 1.225 118 E HN 0.750 nan 8.360 nan 0.000 0.412 119 A N 2.897 125.700 122.820 -0.029 0.000 2.609 119 A HA 0.665 4.985 4.320 0.000 0.000 0.291 119 A C -1.618 175.965 177.584 -0.002 0.000 1.096 119 A CA -0.808 51.220 52.037 -0.014 0.000 0.684 119 A CB 1.887 20.877 19.000 -0.017 0.000 1.282 119 A HN 0.548 nan 8.150 nan 0.000 0.412 120 Q N 0.311 120.117 119.800 0.009 0.000 2.501 120 Q HA 0.653 4.993 4.340 0.000 0.000 0.288 120 Q C -1.046 174.969 176.000 0.026 0.000 1.051 120 Q CA -1.136 54.680 55.803 0.022 0.000 0.788 120 Q CB 1.352 30.103 28.738 0.022 0.000 1.469 120 Q HN 0.611 nan 8.270 nan 0.000 0.416 121 N N 0.306 119.027 118.700 0.034 0.000 2.663 121 N HA -0.143 4.597 4.740 0.000 0.000 0.263 121 N C -1.561 173.968 175.510 0.031 0.000 1.109 121 N CA 0.889 53.958 53.050 0.033 0.000 0.701 121 N CB -1.199 37.306 38.487 0.030 0.000 0.879 121 N HN 0.648 nan 8.380 nan 0.000 0.550 122 I N 0.487 121.076 120.570 0.032 0.000 2.439 122 I HA 0.348 4.518 4.170 0.000 0.000 0.283 122 I C -2.226 173.909 176.117 0.031 0.000 1.023 122 I CA -1.830 59.480 61.300 0.017 0.000 1.100 122 I CB 2.316 40.311 38.000 -0.009 0.000 1.238 122 I HN -0.113 nan 8.210 nan 0.000 0.445 123 P HA 0.085 nan 4.420 nan 0.000 0.273 123 P C -0.928 176.396 177.300 0.040 0.000 1.250 123 P CA -0.272 62.854 63.100 0.045 0.000 0.793 123 P CB 0.458 32.199 31.700 0.068 0.000 1.011 124 D N 0.064 120.497 120.400 0.055 0.000 2.440 124 D HA 0.019 4.659 4.640 0.000 0.000 0.269 124 D C 0.661 176.960 176.300 -0.003 0.000 1.249 124 D CA -0.094 53.940 54.000 0.057 0.000 1.055 124 D CB -0.436 40.438 40.800 0.123 0.000 1.104 124 D HN 0.097 nan 8.370 nan 0.000 0.561 125 N N -1.244 117.393 118.700 -0.104 0.000 2.520 125 N HA -0.045 4.695 4.740 0.000 0.000 0.185 125 N C 0.556 175.725 175.510 -0.568 0.000 1.068 125 N CA 0.550 53.370 53.050 -0.382 0.000 0.911 125 N CB -0.307 37.831 38.487 -0.582 0.000 0.961 125 N HN 0.375 nan 8.380 nan 0.000 0.446 126 F N -1.122 118.833 119.950 0.007 0.000 2.653 126 F HA 0.348 4.875 4.527 0.000 0.000 0.304 126 F C 1.676 177.483 175.800 0.011 0.000 1.092 126 F CA -0.118 57.885 58.000 0.007 0.000 1.279 126 F CB 0.185 39.188 39.000 0.005 0.000 1.044 126 F HN -0.017 nan 8.300 nan 0.000 0.564 127 G N 0.337 109.201 108.800 0.108 0.000 2.159 127 G HA2 -0.286 3.675 3.960 0.000 0.000 0.256 127 G HA3 -0.286 3.675 3.960 0.000 0.000 0.256 127 G C 0.043 175.002 174.900 0.098 0.000 0.977 127 G CA -0.311 44.842 45.100 0.090 0.000 0.652 127 G HN 0.284 nan 8.290 nan 0.000 0.531 128 N N -0.011 118.761 118.700 0.119 0.000 2.520 128 N HA 0.455 5.195 4.740 0.000 0.000 0.273 128 N C -0.114 175.428 175.510 0.052 0.000 1.155 128 N CA 0.266 53.366 53.050 0.084 0.000 0.967 128 N CB 1.889 40.431 38.487 0.091 0.000 1.092 128 N HN 0.173 nan 8.380 nan 0.000 0.457 129 V N 1.116 121.044 119.914 0.024 0.000 2.577 129 V HA 0.224 4.344 4.120 0.000 0.000 0.303 129 V C 0.279 176.356 176.094 -0.028 0.000 1.042 129 V CA -1.009 61.283 62.300 -0.013 0.000 0.872 129 V CB 1.650 33.449 31.823 -0.040 0.000 0.998 129 V HN 0.778 nan 8.190 nan 0.000 0.423 130 S N 4.868 120.547 115.700 -0.034 0.000 2.579 130 S HA 0.268 4.739 4.470 0.000 0.000 0.275 130 S C -1.646 172.918 174.600 -0.060 0.000 1.345 130 S CA -0.654 57.525 58.200 -0.035 0.000 1.031 130 S CB 1.043 64.226 63.200 -0.027 0.000 0.892 130 S HN 0.542 nan 8.310 nan 0.000 0.529 131 P HA -0.175 nan 4.420 nan 0.000 0.216 131 P C 1.462 178.716 177.300 -0.077 0.000 1.150 131 P CA 1.392 64.457 63.100 -0.058 0.000 0.843 131 P CB -0.046 31.637 31.700 -0.029 0.000 0.787 132 E N -1.229 118.940 120.200 -0.051 0.000 2.204 132 E HA -0.092 4.258 4.350 0.000 0.000 0.194 132 E C 1.468 178.032 176.600 -0.059 0.000 0.989 132 E CA 1.099 57.479 56.400 -0.034 0.000 0.824 132 E CB -0.832 28.862 29.700 -0.010 0.000 0.756 132 E HN 0.271 nan 8.360 nan 0.000 0.477 133 M N 0.789 120.330 119.600 -0.099 0.000 2.441 133 M HA 0.138 4.618 4.480 0.000 0.000 0.244 133 M C 1.546 177.681 176.300 -0.276 0.000 1.122 133 M CA 0.461 55.682 55.300 -0.132 0.000 1.041 133 M CB -0.303 32.241 32.600 -0.093 0.000 1.438 133 M HN -0.034 nan 8.290 nan 0.000 0.484 134 T N 1.638 115.987 114.554 -0.341 0.000 2.684 134 T HA -0.095 4.255 4.350 0.000 0.000 0.267 134 T C 1.948 176.010 174.700 -1.063 0.000 1.036 134 T CA 1.318 63.071 62.100 -0.579 0.000 1.148 134 T CB -0.172 68.444 68.868 -0.420 0.000 0.863 134 T HN 0.341 nan 8.240 nan 0.000 0.436 135 L N 0.714 121.387 121.223 -0.917 0.000 2.217 135 L HA -0.008 4.332 4.340 0.000 0.000 0.211 135 L C 2.603 178.966 176.870 -0.844 0.000 1.107 135 L CA 0.498 54.625 54.840 -1.187 0.000 0.783 135 L CB -0.596 40.455 42.059 -1.679 0.000 0.919 135 L HN 0.149 nan 8.230 nan 0.000 0.442 136 V N 0.156 119.816 119.914 -0.423 0.000 2.407 136 V HA -0.286 3.834 4.120 0.000 0.000 0.248 136 V C 2.402 178.387 176.094 -0.180 0.000 1.055 136 V CA 1.585 63.834 62.300 -0.085 0.000 1.049 136 V CB -0.397 31.439 31.823 0.023 0.000 0.662 136 V HN 0.325 nan 8.190 nan 0.000 0.455 137 L N -0.030 120.937 121.223 -0.427 0.000 2.056 137 L HA -0.143 4.197 4.340 0.000 0.000 0.207 137 L C 2.389 178.716 176.870 -0.905 0.000 1.078 137 L CA 2.031 56.503 54.840 -0.613 0.000 0.749 137 L CB -0.889 40.765 42.059 -0.675 0.000 0.901 137 L HN 0.447 nan 8.230 nan 0.000 0.433 138 H N -1.691 116.855 119.070 -0.873 0.000 2.353 138 H HA -0.170 4.386 4.556 0.000 0.000 0.300 138 H C 2.047 177.156 175.328 -0.365 0.000 1.090 138 H CA 1.084 56.717 56.048 -0.691 0.000 1.327 138 H CB -0.003 29.455 29.762 -0.507 0.000 1.383 138 H HN 0.309 nan 8.280 nan 0.000 0.508 139 L N 1.250 122.324 121.223 -0.249 0.000 2.083 139 L HA -0.094 4.246 4.340 0.000 0.000 0.209 139 L C 2.475 179.257 176.870 -0.147 0.000 1.083 139 L CA 1.653 56.380 54.840 -0.188 0.000 0.752 139 L CB -0.839 41.116 42.059 -0.174 0.000 0.899 139 L HN 0.216 nan 8.230 nan 0.000 0.433 140 A N -1.151 121.493 122.820 -0.293 0.000 1.940 140 A HA -0.225 4.095 4.320 0.000 0.000 0.219 140 A C 2.022 179.537 177.584 -0.116 0.000 1.176 140 A CA 1.771 53.498 52.037 -0.517 0.000 0.631 140 A CB -1.117 17.483 19.000 -0.668 0.000 0.814 140 A HN 0.661 nan 8.150 nan 0.000 0.446 141 W N -0.106 121.126 121.300 -0.113 0.000 2.358 141 W HA -0.085 4.575 4.660 0.000 0.000 0.303 141 W C 2.335 178.849 176.519 -0.008 0.000 1.208 141 W CA 0.933 58.247 57.345 -0.052 0.000 1.274 141 W CB -1.382 28.062 29.460 -0.026 0.000 1.138 141 W HN 0.182 nan 8.180 nan 0.000 0.515 142 V N 0.849 120.906 119.914 0.238 0.000 2.261 142 V HA -0.275 3.845 4.120 0.000 0.000 0.246 142 V C 2.526 178.791 176.094 0.286 0.000 1.047 142 V CA 2.450 64.885 62.300 0.225 0.000 1.015 142 V CB -1.586 30.334 31.823 0.163 0.000 0.642 142 V HN 0.122 nan 8.190 nan 0.000 0.446 143 A N -1.267 121.672 122.820 0.199 0.000 1.898 143 A HA -0.276 4.044 4.320 0.000 0.000 0.216 143 A C 2.363 180.006 177.584 0.098 0.000 1.181 143 A CA 1.948 54.109 52.037 0.208 0.000 0.620 143 A CB -1.228 17.824 19.000 0.086 0.000 0.819 143 A HN 0.595 nan 8.150 nan 0.000 0.442 144 C N -0.258 119.064 119.300 0.037 0.000 2.419 144 C HA 0.023 4.483 4.460 0.000 0.000 0.283 144 C C 2.853 177.839 174.990 -0.007 0.000 1.373 144 C CA 0.774 59.778 59.018 -0.023 0.000 1.781 144 C CB -1.753 25.987 27.740 0.001 0.000 1.886 144 C HN 0.645 nan 8.230 nan 0.000 0.520 145 G N -1.207 107.653 108.800 0.099 0.000 2.469 145 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 145 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 145 G C 1.374 176.345 174.900 0.119 0.000 1.136 145 G CA 1.242 46.425 45.100 0.138 0.000 0.759 145 G HN 0.672 nan 8.290 nan 0.000 0.562 146 Y N 1.178 121.349 120.300 -0.216 0.000 2.145 146 Y HA -0.112 4.438 4.550 0.000 0.000 0.286 146 Y C 2.620 178.360 175.900 -0.267 0.000 1.145 146 Y CA 1.187 59.042 58.100 -0.408 0.000 1.148 146 Y CB -0.071 37.689 38.460 -1.166 0.000 0.981 146 Y HN 0.102 nan 8.280 nan 0.000 0.507 147 I N 0.488 120.882 120.570 -0.294 0.000 2.163 147 I HA -0.323 3.847 4.170 0.000 0.000 0.243 147 I C 2.497 178.257 176.117 -0.594 0.000 1.085 147 I CA 1.616 62.579 61.300 -0.562 0.000 1.347 147 I CB -1.343 36.247 38.000 -0.683 0.000 1.044 147 I HN 0.359 nan 8.210 nan 0.000 0.408 148 I N -0.628 119.725 120.570 -0.362 0.000 2.252 148 I HA -0.296 3.874 4.170 0.000 0.000 0.245 148 I C 2.582 178.676 176.117 -0.039 0.000 1.102 148 I CA 1.200 62.373 61.300 -0.213 0.000 1.385 148 I CB -0.480 37.490 38.000 -0.050 0.000 1.064 148 I HN 0.357 nan 8.210 nan 0.000 0.414 149 W N 2.216 123.413 121.300 -0.171 0.000 2.317 149 W HA -0.264 4.396 4.660 0.000 0.000 0.318 149 W C 2.473 178.893 176.519 -0.166 0.000 1.227 149 W CA 1.447 58.727 57.345 -0.108 0.000 1.269 149 W CB -0.694 28.761 29.460 -0.009 0.000 1.155 149 W HN 0.094 nan 8.180 nan 0.000 0.484 150 Q N -0.073 119.286 119.800 -0.734 0.000 2.124 150 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 150 Q C 1.502 177.245 176.000 -0.428 0.000 0.977 150 Q CA 1.600 56.868 55.803 -0.891 0.000 0.850 150 Q CB -0.742 27.395 28.738 -1.002 0.000 0.901 150 Q HN 0.545 nan 8.270 nan 0.000 0.429 151 N N 0.019 118.540 118.700 -0.298 0.000 2.236 151 N HA 0.063 4.803 4.740 0.000 0.000 0.196 151 N C -0.304 175.283 175.510 0.127 0.000 1.114 151 N CA 0.011 53.000 53.050 -0.102 0.000 0.859 151 N CB 0.766 39.111 38.487 -0.238 0.000 0.982 151 N HN -0.048 nan 8.380 nan 0.000 0.493 152 S N 0.685 116.459 115.700 0.123 0.000 2.565 152 S HA 0.315 4.785 4.470 0.000 0.000 0.276 152 S C 0.793 175.532 174.600 0.231 0.000 1.326 152 S CA -0.267 58.065 58.200 0.221 0.000 1.045 152 S CB 1.415 64.746 63.200 0.218 0.000 0.918 152 S HN 0.385 nan 8.310 nan 0.000 0.505 153 T N -0.514 114.144 114.554 0.173 0.000 2.838 153 T HA 0.442 4.792 4.350 0.000 0.000 0.292 153 T C 0.517 175.078 174.700 -0.232 0.000 1.113 153 T CA -0.907 61.242 62.100 0.081 0.000 1.008 153 T CB 0.935 69.798 68.868 -0.008 0.000 1.259 153 T HN 0.408 nan 8.240 nan 0.000 0.520 154 E N -0.013 119.793 120.200 -0.657 0.000 2.267 154 E HA -0.112 4.238 4.350 0.000 0.000 0.197 154 E C 0.654 177.077 176.600 -0.294 0.000 0.998 154 E CA 1.086 57.093 56.400 -0.655 0.000 0.830 154 E CB -0.029 29.336 29.700 -0.558 0.000 0.751 154 E HN 0.516 nan 8.360 nan 0.000 0.491 155 D N 0.009 120.283 120.400 -0.210 0.000 2.339 155 D HA -0.011 4.629 4.640 0.000 0.000 0.217 155 D C 0.422 176.614 176.300 -0.180 0.000 1.050 155 D CA 0.485 54.390 54.000 -0.158 0.000 0.856 155 D CB 0.295 41.029 40.800 -0.110 0.000 0.922 155 D HN 0.171 nan 8.370 nan 0.000 0.518 156 T N -3.458 110.970 114.554 -0.211 0.000 2.950 156 T HA 0.477 4.827 4.350 0.000 0.000 0.288 156 T C -0.904 173.658 174.700 -0.229 0.000 1.035 156 T CA -0.825 61.074 62.100 -0.335 0.000 1.028 156 T CB 2.336 70.879 68.868 -0.540 0.000 1.109 156 T HN -0.022 nan 8.240 nan 0.000 0.514 157 W N 2.318 123.285 121.300 -0.555 0.000 1.660 157 W HA 0.377 5.037 4.660 0.000 0.000 0.312 157 W C -2.358 173.968 176.519 -0.321 0.000 0.987 157 W CA -2.142 54.997 57.345 -0.344 0.000 1.268 157 W CB -0.248 29.038 29.460 -0.291 0.000 1.360 157 W HN 0.787 nan 8.180 nan 0.000 0.352 158 Y N 3.559 123.948 120.300 0.148 0.000 2.304 158 Y HA 0.438 4.989 4.550 0.000 0.000 0.328 158 Y C 0.980 176.885 175.900 0.009 0.000 1.123 158 Y CA 0.037 58.148 58.100 0.018 0.000 1.218 158 Y CB 1.169 39.613 38.460 -0.026 0.000 1.207 158 Y HN -0.193 nan 8.280 nan 0.000 0.495 159 K N 3.736 124.230 120.400 0.156 0.000 2.375 159 K HA 0.359 4.679 4.320 0.000 0.000 0.249 159 K C -0.936 175.719 176.600 0.091 0.000 0.942 159 K CA -0.976 55.356 56.287 0.076 0.000 0.806 159 K CB 2.648 35.167 32.500 0.031 0.000 1.227 159 K HN 0.744 nan 8.250 nan 0.000 0.430 160 M N 3.485 123.112 119.600 0.044 0.000 2.120 160 M HA 0.044 4.524 4.480 0.000 0.000 0.354 160 M C 0.415 176.788 176.300 0.123 0.000 1.287 160 M CA -0.148 55.207 55.300 0.091 0.000 1.103 160 M CB 0.735 33.416 32.600 0.136 0.000 1.623 160 M HN 0.381 nan 8.290 nan 0.000 0.471 161 V N 4.812 124.800 119.914 0.123 0.000 2.346 161 V HA -0.031 4.089 4.120 0.000 0.000 0.244 161 V C 0.562 176.731 176.094 0.125 0.000 1.037 161 V CA 1.674 64.035 62.300 0.101 0.000 1.029 161 V CB -0.616 31.247 31.823 0.067 0.000 0.663 161 V HN 0.948 nan 8.190 nan 0.000 0.454 162 K N -1.191 119.286 120.400 0.130 0.000 2.711 162 K HA 0.397 4.717 4.320 0.000 0.000 0.294 162 K C -1.572 175.092 176.600 0.106 0.000 1.037 162 K CA -0.903 55.453 56.287 0.116 0.000 0.858 162 K CB 1.125 33.671 32.500 0.076 0.000 1.521 162 K HN -0.004 nan 8.250 nan 0.000 0.386 163 I N 2.575 123.200 120.570 0.092 0.000 2.396 163 I HA 0.021 4.191 4.170 0.000 0.000 0.289 163 I C 1.589 177.765 176.117 0.099 0.000 1.056 163 I CA -0.201 61.171 61.300 0.120 0.000 1.365 163 I CB 1.382 39.470 38.000 0.146 0.000 1.407 163 I HN 0.757 nan 8.210 nan 0.000 0.509 164 Q N 4.640 124.503 119.800 0.106 0.000 2.008 164 Q HA -0.045 4.295 4.340 0.000 0.000 0.196 164 Q C 0.230 176.273 176.000 0.071 0.000 0.973 164 Q CA 1.285 57.135 55.803 0.079 0.000 0.826 164 Q CB 0.426 29.211 28.738 0.078 0.000 0.894 164 Q HN 0.813 nan 8.270 nan 0.000 0.439 165 T N -2.254 112.353 114.554 0.087 0.000 2.900 165 T HA 0.628 4.978 4.350 0.000 0.000 0.303 165 T C -1.233 173.500 174.700 0.055 0.000 1.142 165 T CA -0.851 61.283 62.100 0.057 0.000 1.007 165 T CB 1.948 70.839 68.868 0.039 0.000 1.156 165 T HN 0.062 nan 8.240 nan 0.000 0.490 166 V N 0.946 120.847 119.914 -0.021 0.000 2.760 166 V HA 0.848 4.968 4.120 0.000 0.000 0.309 166 V C -1.555 174.453 176.094 -0.143 0.000 1.077 166 V CA -0.733 61.469 62.300 -0.163 0.000 0.910 166 V CB 1.847 33.491 31.823 -0.298 0.000 1.008 166 V HN 1.190 nan 8.190 nan 0.000 0.424 167 K N 5.033 125.332 120.400 -0.167 0.000 2.535 167 K HA 0.448 4.768 4.320 0.000 0.000 0.250 167 K C -0.912 175.620 176.600 -0.115 0.000 0.948 167 K CA -0.569 55.656 56.287 -0.104 0.000 0.796 167 K CB 2.043 34.512 32.500 -0.052 0.000 1.216 167 K HN 0.880 nan 8.250 nan 0.000 0.432 168 Q N 2.973 122.718 119.800 -0.092 0.000 2.327 168 Q HA 0.224 4.564 4.340 0.000 0.000 0.254 168 Q C -1.091 174.891 176.000 -0.031 0.000 0.952 168 Q CA -0.463 55.300 55.803 -0.067 0.000 0.884 168 Q CB 1.159 29.863 28.738 -0.058 0.000 1.224 168 Q HN 0.381 nan 8.270 nan 0.000 0.422 169 V N 4.978 124.886 119.914 -0.009 0.000 2.347 169 V HA 0.193 4.314 4.120 0.000 0.000 0.280 169 V C -0.309 175.798 176.094 0.021 0.000 1.021 169 V CA -0.650 61.657 62.300 0.011 0.000 0.847 169 V CB 1.326 33.164 31.823 0.025 0.000 0.990 169 V HN 0.840 nan 8.190 nan 0.000 0.444 170 Q N 4.321 124.129 119.800 0.014 0.000 2.327 170 Q HA 0.519 4.859 4.340 0.000 0.000 0.254 170 Q C -0.357 175.662 176.000 0.032 0.000 0.952 170 Q CA -0.060 55.753 55.803 0.017 0.000 0.884 170 Q CB 1.378 30.118 28.738 0.004 0.000 1.224 170 Q HN 0.609 nan 8.270 nan 0.000 0.422 171 R N 1.080 121.608 120.500 0.047 0.000 2.888 171 R HA 0.320 4.660 4.340 0.000 0.000 0.266 171 R C 0.155 176.490 176.300 0.058 0.000 1.020 171 R CA -0.856 55.281 56.100 0.061 0.000 0.963 171 R CB 0.954 31.314 30.300 0.100 0.000 1.197 171 R HN 0.501 nan 8.270 nan 0.000 0.481 172 N N 0.375 119.108 118.700 0.055 0.000 2.422 172 N HA -0.021 4.719 4.740 0.000 0.000 0.181 172 N C -0.402 175.153 175.510 0.075 0.000 1.080 172 N CA 0.764 53.845 53.050 0.052 0.000 0.893 172 N CB 0.092 38.601 38.487 0.037 0.000 0.973 172 N HN 0.456 nan 8.380 nan 0.000 0.456 173 D N 0.454 120.919 120.400 0.108 0.000 2.393 173 D HA 0.039 4.679 4.640 0.000 0.000 0.246 173 D C 0.673 177.098 176.300 0.208 0.000 1.275 173 D CA 0.073 54.176 54.000 0.173 0.000 0.979 173 D CB 0.578 41.522 40.800 0.239 0.000 1.101 173 D HN -0.068 nan 8.370 nan 0.000 0.505 174 D N -0.733 119.828 120.400 0.268 0.000 2.340 174 D HA 0.022 4.662 4.640 0.000 0.000 0.220 174 D C 0.016 176.538 176.300 0.370 0.000 1.039 174 D CA 0.118 54.294 54.000 0.294 0.000 0.866 174 D CB -0.012 40.940 40.800 0.254 0.000 0.913 174 D HN 0.170 nan 8.370 nan 0.000 0.523 175 F N 1.003 121.103 119.950 0.250 0.000 2.399 175 F HA 0.182 4.709 4.527 0.000 0.000 0.342 175 F C 1.011 176.946 175.800 0.226 0.000 1.106 175 F CA -0.686 57.466 58.000 0.253 0.000 1.196 175 F CB 0.878 39.952 39.000 0.124 0.000 1.163 175 F HN -0.258 nan 8.300 nan 0.000 0.547 176 I N 2.292 123.117 120.570 0.425 0.000 2.428 176 I HA 0.182 4.352 4.170 0.000 0.000 0.289 176 I C -0.057 176.249 176.117 0.315 0.000 1.019 176 I CA -0.333 61.158 61.300 0.319 0.000 1.351 176 I CB 1.048 39.264 38.000 0.359 0.000 1.412 176 I HN 0.631 nan 8.210 nan 0.000 0.513 177 E N 6.750 127.066 120.200 0.193 0.000 2.199 177 E HA 0.633 4.983 4.350 0.000 0.000 0.265 177 E C -1.751 174.889 176.600 0.066 0.000 0.882 177 E CA -0.587 55.899 56.400 0.142 0.000 0.759 177 E CB 1.629 31.389 29.700 0.100 0.000 1.148 177 E HN 0.480 nan 8.360 nan 0.000 0.412 178 L N 3.439 124.690 121.223 0.046 0.000 2.385 178 L HA 0.391 4.731 4.340 0.000 0.000 0.273 178 L C -0.753 176.054 176.870 -0.105 0.000 0.990 178 L CA -1.058 53.715 54.840 -0.113 0.000 0.821 178 L CB 1.917 43.804 42.059 -0.287 0.000 1.279 178 L HN 0.519 nan 8.230 nan 0.000 0.412 179 D N 2.360 122.675 120.400 -0.141 0.000 2.412 179 D HA 0.255 4.895 4.640 0.000 0.000 0.224 179 D C -1.254 175.001 176.300 -0.074 0.000 1.093 179 D CA -0.035 53.941 54.000 -0.041 0.000 0.850 179 D CB 0.467 41.266 40.800 -0.001 0.000 1.046 179 D HN 0.174 nan 8.370 nan 0.000 0.507 180 Y N 1.466 121.797 120.300 0.052 0.000 2.387 180 Y HA 0.377 4.927 4.550 0.000 0.000 0.336 180 Y C 0.856 176.805 175.900 0.082 0.000 1.067 180 Y CA -0.650 57.486 58.100 0.060 0.000 1.114 180 Y CB 2.125 40.623 38.460 0.064 0.000 1.208 180 Y HN 0.101 nan 8.280 nan 0.000 0.458 181 T N 5.427 120.129 114.554 0.247 0.000 2.779 181 T HA 0.590 4.941 4.350 0.000 0.000 0.280 181 T C -0.393 174.426 174.700 0.199 0.000 0.987 181 T CA -0.602 61.618 62.100 0.199 0.000 0.966 181 T CB 0.124 69.070 68.868 0.129 0.000 0.933 181 T HN 0.546 nan 8.240 nan 0.000 0.442 182 I N 0.564 121.250 120.570 0.194 0.000 3.023 182 I HA 0.724 4.894 4.170 0.000 0.000 0.312 182 I C -1.303 174.907 176.117 0.155 0.000 1.056 182 I CA -1.550 59.842 61.300 0.153 0.000 1.033 182 I CB 1.664 39.727 38.000 0.104 0.000 1.233 182 I HN 0.389 nan 8.210 nan 0.000 0.462 183 L N 3.620 124.920 121.223 0.129 0.000 2.322 183 L HA 0.558 4.898 4.340 0.000 0.000 0.281 183 L C -0.673 176.276 176.870 0.131 0.000 1.014 183 L CA -0.644 54.275 54.840 0.132 0.000 0.815 183 L CB 1.834 43.954 42.059 0.101 0.000 1.247 183 L HN 0.499 nan 8.230 nan 0.000 0.421 184 L N 2.556 123.870 121.223 0.152 0.000 2.334 184 L HA 0.464 4.805 4.340 0.000 0.000 0.275 184 L C -0.155 176.865 176.870 0.250 0.000 1.036 184 L CA -0.588 54.345 54.840 0.154 0.000 0.807 184 L CB 1.545 43.639 42.059 0.058 0.000 1.231 184 L HN 0.595 nan 8.230 nan 0.000 0.438 185 H N 2.944 122.093 119.070 0.132 0.000 2.511 185 H HA 0.213 4.769 4.556 0.000 0.000 0.328 185 H C -1.021 174.388 175.328 0.135 0.000 1.044 185 H CA -0.812 55.294 56.048 0.096 0.000 1.212 185 H CB 1.521 31.289 29.762 0.009 0.000 1.428 185 H HN 0.505 nan 8.280 nan 0.000 0.483 186 N N 5.966 124.634 118.700 -0.055 0.000 2.500 186 N HA 0.064 4.804 4.740 0.000 0.000 0.236 186 N C 0.992 176.165 175.510 -0.561 0.000 1.022 186 N CA -0.216 52.667 53.050 -0.278 0.000 0.935 186 N CB 0.218 38.596 38.487 -0.182 0.000 1.147 186 N HN 0.695 nan 8.380 nan 0.000 0.512 187 I N 2.072 122.191 120.570 -0.752 0.000 2.264 187 I HA -0.304 3.866 4.170 0.000 0.000 0.248 187 I C 2.066 177.974 176.117 -0.349 0.000 1.111 187 I CA 1.255 62.090 61.300 -0.775 0.000 1.382 187 I CB -0.130 37.242 38.000 -1.046 0.000 1.060 187 I HN 0.576 nan 8.210 nan 0.000 0.418 188 A N 0.378 123.095 122.820 -0.173 0.000 1.972 188 A HA -0.195 4.125 4.320 0.000 0.000 0.219 188 A C 2.385 179.897 177.584 -0.121 0.000 1.169 188 A CA 2.180 54.155 52.037 -0.104 0.000 0.635 188 A CB -0.529 18.410 19.000 -0.102 0.000 0.810 188 A HN 0.536 nan 8.150 nan 0.000 0.446 189 S N -3.355 112.271 115.700 -0.123 0.000 2.511 189 S HA 0.144 4.614 4.470 0.000 0.000 0.214 189 S C 0.788 175.372 174.600 -0.028 0.000 0.997 189 S CA 0.625 58.786 58.200 -0.064 0.000 0.908 189 S CB 0.286 63.462 63.200 -0.039 0.000 0.803 189 S HN 0.435 nan 8.310 nan 0.000 0.504 190 Q N 0.013 119.790 119.800 -0.038 0.000 2.362 190 Q HA -0.137 4.203 4.340 0.000 0.000 0.220 190 Q C -0.780 175.315 176.000 0.158 0.000 0.713 190 Q CA 1.220 57.078 55.803 0.092 0.000 1.345 190 Q CB -1.645 27.134 28.738 0.069 0.000 1.570 190 Q HN 0.691 nan 8.270 nan 0.000 0.701 191 E N 0.430 120.698 120.200 0.113 0.000 2.373 191 E HA 0.294 4.644 4.350 0.000 0.000 0.263 191 E C 0.665 177.393 176.600 0.212 0.000 1.073 191 E CA -0.380 56.100 56.400 0.134 0.000 0.894 191 E CB 0.713 30.477 29.700 0.108 0.000 1.008 191 E HN 0.089 nan 8.360 nan 0.000 0.420 192 I N 3.176 123.840 120.570 0.158 0.000 2.354 192 I HA 0.361 4.531 4.170 0.000 0.000 0.292 192 I C 0.214 176.420 176.117 0.149 0.000 0.989 192 I CA -0.539 60.854 61.300 0.155 0.000 1.188 192 I CB 0.524 38.575 38.000 0.085 0.000 1.342 192 I HN 0.322 nan 8.210 nan 0.000 0.457 193 I N 8.183 128.866 120.570 0.188 0.000 2.439 193 I HA 0.320 4.491 4.170 0.000 0.000 0.285 193 I C -2.380 173.860 176.117 0.205 0.000 1.021 193 I CA -1.808 59.610 61.300 0.197 0.000 1.091 193 I CB 2.550 40.724 38.000 0.290 0.000 1.242 193 I HN 0.278 nan 8.210 nan 0.000 0.439 194 P HA 0.108 nan 4.420 nan 0.000 0.278 194 P C -1.312 176.093 177.300 0.174 0.000 1.238 194 P CA -0.231 62.954 63.100 0.141 0.000 0.794 194 P CB 1.121 32.862 31.700 0.069 0.000 0.955 195 W N 2.534 123.846 121.300 0.020 0.000 3.129 195 W HA 0.197 4.857 4.660 0.000 0.000 0.333 195 W C -1.071 175.476 176.519 0.046 0.000 1.141 195 W CA -0.294 57.060 57.345 0.015 0.000 1.224 195 W CB 2.627 32.072 29.460 -0.024 0.000 1.393 195 W HN 0.316 nan 8.180 nan 0.000 0.499 196 Q N 5.600 125.524 119.800 0.208 0.000 2.230 196 Q HA 0.545 4.885 4.340 0.000 0.000 0.253 196 Q C -0.682 175.530 176.000 0.354 0.000 0.919 196 Q CA -0.045 55.901 55.803 0.238 0.000 0.908 196 Q CB 1.729 30.552 28.738 0.141 0.000 1.245 196 Q HN 0.620 nan 8.270 nan 0.000 0.437 197 M N 1.551 121.325 119.600 0.290 0.000 2.324 197 M HA 0.434 4.914 4.480 0.000 0.000 0.288 197 M C -1.278 175.112 176.300 0.150 0.000 1.097 197 M CA -1.010 54.428 55.300 0.229 0.000 0.928 197 M CB 2.248 34.970 32.600 0.204 0.000 1.648 197 M HN 0.276 nan 8.290 nan 0.000 0.460 198 Q N 2.445 122.206 119.800 -0.066 0.000 2.331 198 Q HA 0.636 4.976 4.340 0.000 0.000 0.257 198 Q C -1.744 174.237 176.000 -0.031 0.000 0.957 198 Q CA -0.310 55.387 55.803 -0.177 0.000 0.923 198 Q CB 1.635 29.911 28.738 -0.770 0.000 1.212 198 Q HN 0.721 nan 8.270 nan 0.000 0.443 199 V N 5.780 125.767 119.914 0.122 0.000 2.459 199 V HA 0.459 4.579 4.120 0.000 0.000 0.295 199 V C -0.408 175.822 176.094 0.226 0.000 1.029 199 V CA -0.748 61.679 62.300 0.211 0.000 0.874 199 V CB 1.513 33.554 31.823 0.364 0.000 0.985 199 V HN 0.722 nan 8.190 nan 0.000 0.438 200 L N 4.113 125.484 121.223 0.248 0.000 2.307 200 L HA 0.618 4.958 4.340 0.000 0.000 0.284 200 L C -1.082 176.103 176.870 0.525 0.000 1.023 200 L CA -0.257 54.781 54.840 0.330 0.000 0.810 200 L CB 1.834 43.998 42.059 0.174 0.000 1.231 200 L HN 0.738 nan 8.230 nan 0.000 0.423 201 W N 3.336 124.865 121.300 0.383 0.000 3.138 201 W HA 0.498 5.158 4.660 0.000 0.000 0.331 201 W C -1.411 175.255 176.519 0.244 0.000 1.166 201 W CA -0.535 56.996 57.345 0.311 0.000 1.212 201 W CB 1.332 30.934 29.460 0.236 0.000 1.399 201 W HN 0.476 nan 8.180 nan 0.000 0.514 202 H N 6.148 124.670 119.070 -0.912 0.000 2.947 202 H HA 0.335 4.891 4.556 0.000 0.000 0.354 202 H C -1.887 172.525 175.328 -1.527 0.000 1.085 202 H CA -1.776 53.474 56.048 -1.331 0.000 1.253 202 H CB 3.388 32.509 29.762 -1.068 0.000 1.757 202 H HN 0.115 nan 8.280 nan 0.000 0.523 203 P HA -0.160 nan 4.420 nan 0.000 0.219 203 P C 0.780 177.818 177.300 -0.436 0.000 1.146 203 P CA 1.145 63.704 63.100 -0.901 0.000 0.808 203 P CB 0.500 31.792 31.700 -0.680 0.000 0.779 204 Q N -2.516 117.047 119.800 -0.394 0.000 2.408 204 Q HA 0.024 4.364 4.340 0.000 0.000 0.205 204 Q C 1.252 176.961 176.000 -0.485 0.000 0.919 204 Q CA 0.788 56.344 55.803 -0.412 0.000 0.932 204 Q CB -0.080 28.335 28.738 -0.538 0.000 1.058 204 Q HN 0.317 nan 8.270 nan 0.000 0.517 205 Y N -1.923 118.267 120.300 -0.184 0.000 2.609 205 Y HA 0.447 4.997 4.550 0.000 0.000 0.281 205 Y C 1.248 177.121 175.900 -0.046 0.000 1.132 205 Y CA 0.597 58.620 58.100 -0.127 0.000 1.264 205 Y CB 0.654 39.028 38.460 -0.144 0.000 1.325 205 Y HN 0.038 nan 8.280 nan 0.000 0.514 206 G N -0.358 108.491 108.800 0.081 0.000 2.342 206 G HA2 0.000 3.960 3.960 0.000 0.000 0.220 206 G HA3 0.000 3.960 3.960 0.000 0.000 0.220 206 G C -0.959 174.110 174.900 0.282 0.000 1.243 206 G CA -0.562 44.629 45.100 0.150 0.000 1.083 206 G HN -0.040 nan 8.290 nan 0.000 0.500 207 T N 0.768 115.478 114.554 0.260 0.000 2.829 207 T HA 0.658 5.009 4.350 0.000 0.000 0.280 207 T C -0.254 174.540 174.700 0.157 0.000 0.999 207 T CA -0.399 61.902 62.100 0.335 0.000 0.983 207 T CB 1.866 70.921 68.868 0.312 0.000 0.968 207 T HN 0.699 nan 8.240 nan 0.000 0.446 208 K N 2.395 122.948 120.400 0.255 0.000 2.471 208 K HA 0.559 4.879 4.320 0.000 0.000 0.252 208 K C -1.283 175.420 176.600 0.172 0.000 0.938 208 K CA -0.694 55.712 56.287 0.199 0.000 0.796 208 K CB 1.569 34.126 32.500 0.094 0.000 1.161 208 K HN 0.361 nan 8.250 nan 0.000 0.425 209 V N 6.017 125.964 119.914 0.055 0.000 2.372 209 V HA 0.056 4.176 4.120 0.000 0.000 0.261 209 V C 1.388 177.411 176.094 -0.118 0.000 1.055 209 V CA -0.076 62.168 62.300 -0.095 0.000 0.930 209 V CB 0.845 32.502 31.823 -0.277 0.000 1.031 209 V HN 0.868 nan 8.190 nan 0.000 0.479 210 K N 4.792 125.155 120.400 -0.061 0.000 2.057 210 K HA -0.036 4.284 4.320 0.000 0.000 0.206 210 K C 0.738 177.368 176.600 0.050 0.000 1.050 210 K CA 1.190 57.455 56.287 -0.037 0.000 0.935 210 K CB 0.183 32.646 32.500 -0.061 0.000 0.715 210 K HN 0.947 nan 8.250 nan 0.000 0.439 211 H N -2.414 116.695 119.070 0.065 0.000 2.967 211 H HA 0.336 4.892 4.556 0.000 0.000 0.318 211 H C -1.778 173.636 175.328 0.144 0.000 1.375 211 H CA -0.976 55.127 56.048 0.092 0.000 1.132 211 H CB 1.047 30.850 29.762 0.068 0.000 1.848 211 H HN 0.255 nan 8.280 nan 0.000 0.524 212 N N 0.232 119.165 118.700 0.388 0.000 3.043 212 N HA 0.424 5.164 4.740 0.000 0.000 0.243 212 N C -1.972 173.712 175.510 0.289 0.000 1.347 212 N CA -0.533 52.747 53.050 0.382 0.000 0.896 212 N CB 2.393 41.157 38.487 0.461 0.000 1.501 212 N HN 0.769 nan 8.380 nan 0.000 0.504 213 S N -0.060 115.704 115.700 0.108 0.000 2.542 213 S HA 0.415 4.885 4.470 0.000 0.000 0.276 213 S C -1.446 172.530 174.600 -1.040 0.000 1.148 213 S CA -0.901 57.122 58.200 -0.295 0.000 0.886 213 S CB 1.203 64.308 63.200 -0.159 0.000 1.109 213 S HN 0.821 nan 8.310 nan 0.000 0.458 214 R N 3.241 122.805 120.500 -1.561 0.000 2.623 214 R HA 0.417 4.757 4.340 0.000 0.000 0.271 214 R C -0.808 175.119 176.300 -0.622 0.000 1.043 214 R CA 0.163 55.356 56.100 -1.511 0.000 1.083 214 R CB 0.125 29.645 30.300 -1.299 0.000 0.974 214 R HN 0.651 nan 8.270 nan 0.000 0.436 215 L N 5.440 126.432 121.223 -0.386 0.000 2.322 215 L HA 0.534 4.874 4.340 0.000 0.000 0.269 215 L C -2.038 174.759 176.870 -0.121 0.000 1.012 215 L CA -2.692 52.036 54.840 -0.188 0.000 0.815 215 L CB 1.842 43.841 42.059 -0.100 0.000 1.295 215 L HN 0.583 nan 8.230 nan 0.000 0.438 216 P HA 0.094 nan 4.420 nan 0.000 0.271 216 P C -0.699 176.587 177.300 -0.023 0.000 1.216 216 P CA -0.343 62.728 63.100 -0.048 0.000 0.776 216 P CB 0.645 32.322 31.700 -0.039 0.000 0.881 217 K N 0.000 120.395 120.400 -0.008 0.000 2.780 217 K HA 0.000 4.320 4.320 0.000 0.000 0.191 217 K CA 0.000 56.292 56.287 0.008 0.000 0.838 217 K CB 0.000 32.511 32.500 0.018 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543