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 2ov2_1_G DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPHTPI LLVGTKLDLR DDKDTIERLR DKKLAPITYP QGLAMAREIG DATA SEQUENCE SVKYLECSAL TQRGLKTVFD EAIRAVLG 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 Q N 2.823 122.641 119.800 0.030 0.000 2.263 2 Q HA 0.598 4.938 4.340 0.000 0.000 0.289 2 Q C -1.278 174.747 176.000 0.043 0.000 1.061 2 Q CA 0.956 56.779 55.803 0.034 0.000 0.927 2 Q CB 0.903 29.660 28.738 0.032 0.000 1.154 2 Q HN 0.624 nan 8.270 nan 0.000 0.378 3 A N 4.958 127.806 122.820 0.047 0.000 2.380 3 A HA 0.809 5.129 4.320 0.000 0.000 0.315 3 A C -1.030 176.590 177.584 0.060 0.000 1.101 3 A CA -0.792 51.282 52.037 0.062 0.000 0.771 3 A CB 1.098 20.141 19.000 0.071 0.000 1.287 3 A HN 0.778 nan 8.150 nan 0.000 0.436 4 I N 0.743 121.359 120.570 0.077 0.000 2.608 4 I HA 0.405 4.576 4.170 0.000 0.000 0.295 4 I C -0.187 175.981 176.117 0.085 0.000 1.049 4 I CA -0.584 60.755 61.300 0.064 0.000 1.063 4 I CB 2.318 40.361 38.000 0.072 0.000 1.248 4 I HN 0.698 nan 8.210 nan 0.000 0.424 5 K N 5.520 125.927 120.400 0.012 0.000 2.389 5 K HA 0.440 4.761 4.320 0.000 0.000 0.261 5 K C -1.405 175.115 176.600 -0.133 0.000 1.014 5 K CA -0.361 55.899 56.287 -0.046 0.000 0.920 5 K CB 1.386 33.740 32.500 -0.243 0.000 1.149 5 K HN 0.722 nan 8.250 nan 0.000 0.444 6 C N 5.244 124.550 119.300 0.010 0.000 2.298 6 C HA 0.588 5.048 4.460 0.000 0.000 0.323 6 C C -0.626 174.380 174.990 0.027 0.000 1.284 6 C CA -0.422 58.591 59.018 -0.009 0.000 1.577 6 C CB 0.198 28.015 27.740 0.129 0.000 2.249 6 C HN 0.607 nan 8.230 nan 0.000 0.497 7 V N 7.191 127.007 119.914 -0.163 0.000 2.417 7 V HA 0.484 4.604 4.120 0.000 0.000 0.291 7 V C -0.177 176.003 176.094 0.142 0.000 1.024 7 V CA -0.382 61.917 62.300 -0.003 0.000 0.861 7 V CB 1.681 33.375 31.823 -0.215 0.000 0.985 7 V HN 0.723 nan 8.190 nan 0.000 0.436 8 V N 6.018 126.063 119.914 0.218 0.000 2.370 8 V HA 0.673 4.794 4.120 0.000 0.000 0.283 8 V C -0.085 176.088 176.094 0.133 0.000 1.023 8 V CA -0.503 61.894 62.300 0.162 0.000 0.857 8 V CB 1.567 33.478 31.823 0.148 0.000 0.985 8 V HN 0.758 nan 8.190 nan 0.000 0.443 9 V N 1.958 121.891 119.914 0.032 0.000 3.040 9 V HA 1.161 5.282 4.120 0.000 0.000 0.312 9 V C -0.055 175.694 176.094 -0.576 0.000 1.115 9 V CA 0.075 62.251 62.300 -0.207 0.000 0.998 9 V CB 1.732 33.507 31.823 -0.081 0.000 1.042 9 V HN 1.467 nan 8.190 nan 0.000 0.433 10 G N 1.258 109.347 108.800 -1.185 0.000 2.336 10 G HA2 0.348 4.308 3.960 0.000 0.000 0.300 10 G HA3 0.348 4.308 3.960 0.000 0.000 0.300 10 G C -1.684 172.861 174.900 -0.592 0.000 1.375 10 G CA -0.601 43.752 45.100 -1.245 0.000 0.885 10 G HN 0.929 nan 8.290 nan 0.000 0.599 11 D N -0.158 120.262 120.400 0.035 0.000 2.390 11 D HA 0.439 5.080 4.640 0.000 0.000 0.236 11 D C 1.393 177.824 176.300 0.217 0.000 1.189 11 D CA 1.288 55.513 54.000 0.375 0.000 0.887 11 D CB 0.493 41.525 40.800 0.387 0.000 1.198 11 D HN 0.742 nan 8.370 nan 0.000 0.444 12 G N -0.478 108.476 108.800 0.258 0.000 2.559 12 G HA2 0.334 4.294 3.960 0.000 0.000 0.235 12 G HA3 0.334 4.294 3.960 0.000 0.000 0.235 12 G C 0.707 175.712 174.900 0.173 0.000 1.266 12 G CA 0.207 45.441 45.100 0.224 0.000 0.847 12 G HN 0.932 nan 8.290 nan 0.000 0.583 13 A N -0.467 122.447 122.820 0.156 0.000 2.945 13 A HA -0.217 4.104 4.320 0.000 0.000 0.263 13 A C 1.891 179.454 177.584 -0.035 0.000 1.293 13 A CA 2.458 54.477 52.037 -0.030 0.000 0.944 13 A CB -2.194 16.780 19.000 -0.042 0.000 1.093 13 A HN 2.217 nan 8.150 nan 0.000 0.786 14 V N -4.109 115.823 119.914 0.030 0.000 3.052 14 V HA 0.531 4.652 4.120 0.000 0.000 0.254 14 V C 1.846 177.940 176.094 0.000 0.000 1.100 14 V CA 1.464 63.781 62.300 0.028 0.000 1.112 14 V CB -0.074 31.785 31.823 0.059 0.000 0.738 14 V HN 2.487 nan 8.190 nan 0.000 0.469 15 G N 0.297 109.099 108.800 0.003 0.000 2.145 15 G HA2 -0.187 3.773 3.960 0.000 0.000 0.145 15 G HA3 -0.187 3.773 3.960 0.000 0.000 0.145 15 G C 0.485 175.404 174.900 0.031 0.000 1.017 15 G CA 0.266 45.373 45.100 0.012 0.000 0.682 15 G HN 0.475 nan 8.290 nan 0.000 0.504 16 K N -0.313 120.109 120.400 0.037 0.000 2.009 16 K HA -0.072 4.248 4.320 0.000 0.000 0.210 16 K C 2.540 179.196 176.600 0.093 0.000 1.049 16 K CA 1.948 58.271 56.287 0.059 0.000 0.929 16 K CB -0.285 32.246 32.500 0.051 0.000 0.714 16 K HN 0.292 nan 8.250 nan 0.000 0.440 17 T N 0.860 115.461 114.554 0.078 0.000 2.777 17 T HA -0.138 4.212 4.350 0.000 0.000 0.266 17 T C 2.164 176.868 174.700 0.006 0.000 1.040 17 T CA 1.089 63.234 62.100 0.075 0.000 1.141 17 T CB -0.360 68.547 68.868 0.065 0.000 0.868 17 T HN 0.294 nan 8.240 nan 0.000 0.444 18 C N 1.051 120.325 119.300 -0.042 0.000 2.429 18 C HA 0.007 4.467 4.460 0.000 0.000 0.277 18 C C 2.679 177.683 174.990 0.023 0.000 1.262 18 C CA 0.499 59.442 59.018 -0.126 0.000 1.733 18 C CB -1.358 26.241 27.740 -0.234 0.000 2.010 18 C HN 0.591 nan 8.230 nan 0.000 0.483 19 L N 0.461 121.742 121.223 0.098 0.000 2.012 19 L HA -0.152 4.188 4.340 0.000 0.000 0.210 19 L C 2.332 179.341 176.870 0.233 0.000 1.073 19 L CA 1.968 56.917 54.840 0.183 0.000 0.748 19 L CB -0.515 41.643 42.059 0.164 0.000 0.891 19 L HN 0.310 nan 8.230 nan 0.000 0.431 20 L N -0.755 120.585 121.223 0.195 0.000 2.056 20 L HA -0.198 4.142 4.340 0.000 0.000 0.207 20 L C 2.477 179.324 176.870 -0.038 0.000 1.078 20 L CA 0.835 55.766 54.840 0.151 0.000 0.749 20 L CB -0.492 41.699 42.059 0.221 0.000 0.901 20 L HN 0.324 nan 8.230 nan 0.000 0.433 21 I N -1.090 119.416 120.570 -0.107 0.000 2.406 21 I HA -0.190 3.980 4.170 0.000 0.000 0.249 21 I C 2.753 178.806 176.117 -0.106 0.000 1.122 21 I CA 1.101 62.277 61.300 -0.206 0.000 1.431 21 I CB -1.133 36.721 38.000 -0.243 0.000 1.087 21 I HN 0.184 nan 8.210 nan 0.000 0.424 22 S N 0.420 116.116 115.700 -0.005 0.000 2.370 22 S HA -0.258 4.213 4.470 0.000 0.000 0.226 22 S C 2.227 176.852 174.600 0.041 0.000 1.033 22 S CA 1.414 59.651 58.200 0.061 0.000 1.011 22 S CB -0.439 62.862 63.200 0.169 0.000 0.852 22 S HN 0.464 nan 8.310 nan 0.000 0.457 23 Y N 2.405 122.648 120.300 -0.095 0.000 2.163 23 Y HA -0.113 4.437 4.550 0.000 0.000 0.288 23 Y C 2.745 178.506 175.900 -0.232 0.000 1.136 23 Y CA 2.373 60.359 58.100 -0.190 0.000 1.147 23 Y CB -1.081 37.097 38.460 -0.471 0.000 0.987 23 Y HN 0.474 nan 8.280 nan 0.000 0.509 24 T N -3.830 110.513 114.554 -0.351 0.000 2.942 24 T HA -0.065 4.285 4.350 0.000 0.000 0.265 24 T C 1.498 176.013 174.700 -0.308 0.000 1.062 24 T CA 1.419 63.267 62.100 -0.420 0.000 1.139 24 T CB -0.800 67.898 68.868 -0.284 0.000 0.883 24 T HN 0.483 nan 8.240 nan 0.000 0.468 25 T N -1.693 112.723 114.554 -0.230 0.000 3.003 25 T HA 0.218 4.569 4.350 0.000 0.000 0.261 25 T C 0.565 175.191 174.700 -0.123 0.000 1.003 25 T CA -0.179 61.818 62.100 -0.172 0.000 0.917 25 T CB -0.222 68.549 68.868 -0.162 0.000 1.084 25 T HN 0.255 nan 8.240 nan 0.000 0.522 26 N N 1.533 120.168 118.700 -0.107 0.000 2.725 26 N HA -0.124 4.616 4.740 0.000 0.000 0.249 26 N C -0.163 175.338 175.510 -0.015 0.000 1.103 26 N CA 0.969 53.989 53.050 -0.050 0.000 0.707 26 N CB -1.646 36.807 38.487 -0.057 0.000 1.043 26 N HN 0.929 nan 8.380 nan 0.000 0.553 27 A N -0.132 122.680 122.820 -0.014 0.000 2.355 27 A HA 0.695 5.016 4.320 0.000 0.000 0.317 27 A C -0.650 176.976 177.584 0.071 0.000 1.094 27 A CA -0.642 51.407 52.037 0.020 0.000 0.764 27 A CB 0.973 19.958 19.000 -0.025 0.000 1.230 27 A HN 0.163 nan 8.150 nan 0.000 0.448 28 F N 3.830 123.764 119.950 -0.026 0.000 2.404 28 F HA 0.536 5.064 4.527 0.000 0.000 0.358 28 F C -1.956 173.838 175.800 -0.010 0.000 1.120 28 F CA -2.059 55.933 58.000 -0.014 0.000 1.144 28 F CB 0.797 39.793 39.000 -0.006 0.000 1.133 28 F HN 0.370 nan 8.300 nan 0.000 0.495 29 P HA 0.108 nan 4.420 nan 0.000 0.264 29 P C 0.654 177.841 177.300 -0.189 0.000 1.183 29 P CA 0.316 63.247 63.100 -0.280 0.000 0.763 29 P CB 0.900 32.412 31.700 -0.313 0.000 0.807 30 G N 2.343 111.123 108.800 -0.034 0.000 2.464 30 G HA2 -0.078 3.882 3.960 0.000 0.000 0.217 30 G HA3 -0.078 3.882 3.960 0.000 0.000 0.217 30 G C 0.305 175.233 174.900 0.047 0.000 1.138 30 G CA 0.275 45.403 45.100 0.048 0.000 0.793 30 G HN 0.523 nan 8.290 nan 0.000 0.539 31 E N -0.861 119.347 120.200 0.014 0.000 2.212 31 E HA 0.303 4.653 4.350 0.000 0.000 0.268 31 E C -1.576 175.072 176.600 0.081 0.000 0.902 31 E CA -1.057 55.371 56.400 0.047 0.000 0.779 31 E CB 1.924 31.636 29.700 0.020 0.000 1.172 31 E HN 0.072 nan 8.360 nan 0.000 0.409 32 Y N 4.407 124.696 120.300 -0.017 0.000 2.486 32 Y HA 0.308 4.858 4.550 0.000 0.000 0.348 32 Y C -0.876 175.022 175.900 -0.003 0.000 1.000 32 Y CA -0.647 57.445 58.100 -0.015 0.000 1.253 32 Y CB -0.035 38.434 38.460 0.015 0.000 1.140 32 Y HN 0.354 nan 8.280 nan 0.000 0.526 33 I N 9.652 130.183 120.570 -0.065 0.000 2.521 33 I HA 0.274 4.444 4.170 0.000 0.000 0.277 33 I C -2.227 173.823 176.117 -0.112 0.000 1.054 33 I CA -1.968 59.230 61.300 -0.171 0.000 1.117 33 I CB 1.309 39.267 38.000 -0.070 0.000 1.217 33 I HN 0.496 nan 8.210 nan 0.000 0.469 34 P HA 0.041 nan 4.420 nan 0.000 0.266 34 P C -0.193 177.119 177.300 0.020 0.000 1.186 34 P CA 0.240 63.334 63.100 -0.010 0.000 0.767 34 P CB 0.413 32.105 31.700 -0.013 0.000 0.820 35 T N 1.183 115.771 114.554 0.057 0.000 2.882 35 T HA 0.210 4.560 4.350 0.000 0.000 0.287 35 T C 1.386 176.062 174.700 -0.040 0.000 0.992 35 T CA -0.592 61.513 62.100 0.008 0.000 1.076 35 T CB 1.119 70.001 68.868 0.023 0.000 0.961 35 T HN 0.009 nan 8.240 nan 0.000 0.490 36 V N 1.377 121.201 119.914 -0.150 0.000 2.484 36 V HA 0.389 4.510 4.120 0.000 0.000 0.236 36 V C -0.023 176.000 176.094 -0.118 0.000 1.062 36 V CA 0.621 62.693 62.300 -0.380 0.000 1.081 36 V CB -0.158 31.386 31.823 -0.465 0.000 0.751 36 V HN 0.821 nan 8.190 nan 0.000 0.484 37 F N -0.162 119.661 119.950 -0.211 0.000 2.672 37 F HA 0.570 5.097 4.527 0.000 0.000 0.311 37 F C -2.164 173.522 175.800 -0.190 0.000 1.113 37 F CA -0.929 56.975 58.000 -0.160 0.000 0.996 37 F CB 1.625 40.541 39.000 -0.140 0.000 1.286 37 F HN 0.025 nan 8.300 nan 0.000 0.441 38 D N 3.805 123.340 120.400 -1.443 0.000 2.857 38 D HA 0.220 4.860 4.640 0.000 0.000 0.227 38 D C -1.696 173.506 176.300 -1.829 0.000 1.192 38 D CA -0.559 52.639 54.000 -1.337 0.000 0.857 38 D CB 2.653 42.980 40.800 -0.789 0.000 1.645 38 D HN 0.623 nan 8.370 nan 0.000 0.482 39 N N 2.186 120.049 118.700 -1.394 0.000 2.399 39 N HA 0.302 5.042 4.740 0.000 0.000 0.280 39 N C -1.468 173.550 175.510 -0.820 0.000 1.008 39 N CA -0.271 52.098 53.050 -1.135 0.000 0.894 39 N CB 1.461 39.408 38.487 -0.901 0.000 1.273 39 N HN 0.309 nan 8.380 nan 0.000 0.486 40 Y N 0.465 120.581 120.300 -0.306 0.000 2.524 40 Y HA 0.417 4.967 4.550 0.000 0.000 0.344 40 Y C 0.406 176.233 175.900 -0.122 0.000 1.012 40 Y CA -1.035 56.955 58.100 -0.184 0.000 1.068 40 Y CB 1.918 40.298 38.460 -0.134 0.000 1.249 40 Y HN 0.401 nan 8.280 nan 0.000 0.468 41 S N 0.983 116.727 115.700 0.073 0.000 2.568 41 S HA 0.975 5.446 4.470 0.000 0.000 0.293 41 S C -1.009 173.609 174.600 0.030 0.000 1.089 41 S CA -0.700 57.531 58.200 0.050 0.000 0.945 41 S CB 2.072 65.286 63.200 0.023 0.000 1.077 41 S HN 1.075 nan 8.310 nan 0.000 0.485 42 A N 1.847 124.684 122.820 0.029 0.000 2.549 42 A HA 0.741 5.061 4.320 0.000 0.000 0.297 42 A C -1.210 176.380 177.584 0.009 0.000 1.061 42 A CA -0.992 51.038 52.037 -0.012 0.000 0.690 42 A CB 1.115 20.076 19.000 -0.064 0.000 1.287 42 A HN 0.756 nan 8.150 nan 0.000 0.402 43 N N 0.163 118.856 118.700 -0.012 0.000 2.518 43 N HA 0.561 5.301 4.740 0.000 0.000 0.283 43 N C -0.914 174.594 175.510 -0.002 0.000 1.119 43 N CA -0.046 53.005 53.050 0.002 0.000 0.983 43 N CB 1.784 40.267 38.487 -0.006 0.000 1.139 43 N HN 0.381 nan 8.380 nan 0.000 0.465 44 V N 2.083 122.013 119.914 0.026 0.000 2.925 44 V HA 0.352 4.472 4.120 0.000 0.000 0.311 44 V C -0.460 175.654 176.094 0.034 0.000 1.104 44 V CA -0.744 61.577 62.300 0.035 0.000 0.954 44 V CB 2.283 34.155 31.823 0.083 0.000 1.022 44 V HN 0.531 nan 8.190 nan 0.000 0.427 45 M N 4.349 123.966 119.600 0.028 0.000 2.080 45 M HA 0.491 4.971 4.480 0.000 0.000 0.350 45 M C -0.889 175.432 176.300 0.036 0.000 1.173 45 M CA -0.053 55.263 55.300 0.026 0.000 1.052 45 M CB 1.072 33.682 32.600 0.016 0.000 1.577 45 M HN 0.364 nan 8.290 nan 0.000 0.455 46 V N 5.314 125.250 119.914 0.037 0.000 2.334 46 V HA 0.288 4.408 4.120 0.000 0.000 0.281 46 V C -0.348 175.764 176.094 0.031 0.000 1.016 46 V CA -0.711 61.613 62.300 0.040 0.000 0.832 46 V CB 1.130 32.980 31.823 0.045 0.000 0.999 46 V HN 0.902 nan 8.190 nan 0.000 0.439 47 D N 4.566 124.983 120.400 0.028 0.000 2.701 47 D HA -0.204 4.436 4.640 0.000 0.000 0.235 47 D C 1.352 177.664 176.300 0.019 0.000 1.155 47 D CA 1.756 55.770 54.000 0.023 0.000 0.649 47 D CB -1.157 39.657 40.800 0.022 0.000 1.050 47 D HN 1.336 nan 8.370 nan 0.000 0.425 48 G N -1.376 107.435 108.800 0.018 0.000 2.199 48 G HA2 -0.366 3.594 3.960 0.000 0.000 0.254 48 G HA3 -0.366 3.594 3.960 0.000 0.000 0.254 48 G C 0.270 175.180 174.900 0.015 0.000 0.982 48 G CA 0.621 45.730 45.100 0.015 0.000 0.632 48 G HN 0.480 nan 8.290 nan 0.000 0.529 49 K N 1.626 122.037 120.400 0.019 0.000 2.182 49 K HA 0.603 4.924 4.320 0.000 0.000 0.262 49 K C -2.436 174.177 176.600 0.022 0.000 0.957 49 K CA -2.114 54.184 56.287 0.019 0.000 0.842 49 K CB 2.461 34.974 32.500 0.020 0.000 1.099 49 K HN 0.064 nan 8.250 nan 0.000 0.438 50 P HA 0.141 nan 4.420 nan 0.000 0.280 50 P C -0.854 176.464 177.300 0.029 0.000 1.244 50 P CA -0.398 62.715 63.100 0.022 0.000 0.784 50 P CB 1.041 32.751 31.700 0.016 0.000 0.913 51 V N 3.754 123.689 119.914 0.036 0.000 2.709 51 V HA 0.327 4.447 4.120 0.000 0.000 0.308 51 V C 0.279 176.403 176.094 0.050 0.000 1.062 51 V CA -0.782 61.545 62.300 0.045 0.000 0.901 51 V CB 1.990 33.846 31.823 0.055 0.000 1.003 51 V HN 0.601 nan 8.190 nan 0.000 0.425 52 N N 3.600 122.332 118.700 0.054 0.000 2.419 52 N HA 0.305 5.045 4.740 0.000 0.000 0.264 52 N C -1.261 174.301 175.510 0.087 0.000 1.031 52 N CA -0.519 52.568 53.050 0.062 0.000 0.951 52 N CB 1.518 40.039 38.487 0.057 0.000 1.101 52 N HN 0.517 nan 8.380 nan 0.000 0.488 53 L N 3.992 125.275 121.223 0.099 0.000 2.255 53 L HA 0.502 4.842 4.340 0.000 0.000 0.289 53 L C 0.244 177.207 176.870 0.156 0.000 1.046 53 L CA -0.415 54.507 54.840 0.136 0.000 0.816 53 L CB 0.786 42.940 42.059 0.157 0.000 1.197 53 L HN 0.536 nan 8.230 nan 0.000 0.427 54 G N 6.305 115.231 108.800 0.210 0.000 2.338 54 G HA2 0.561 4.521 3.960 0.000 0.000 0.298 54 G HA3 0.561 4.521 3.960 0.000 0.000 0.298 54 G C -1.067 174.060 174.900 0.378 0.000 1.140 54 G CA -0.519 44.751 45.100 0.282 0.000 0.860 54 G HN 0.576 nan 8.290 nan 0.000 0.470 55 L N 1.967 123.338 121.223 0.247 0.000 2.325 55 L HA 0.419 4.760 4.340 0.000 0.000 0.281 55 L C -1.184 175.743 176.870 0.096 0.000 1.004 55 L CA -0.801 54.216 54.840 0.295 0.000 0.823 55 L CB 1.961 44.193 42.059 0.288 0.000 1.236 55 L HN 0.495 nan 8.230 nan 0.000 0.415 56 W N 2.409 123.719 121.300 0.017 0.000 2.282 56 W HA 0.305 4.965 4.660 0.000 0.000 0.322 56 W C -0.041 176.506 176.519 0.046 0.000 1.011 56 W CA -0.763 56.616 57.345 0.057 0.000 1.392 56 W CB 0.786 30.381 29.460 0.226 0.000 1.215 56 W HN 0.291 nan 8.180 nan 0.000 0.394 57 D N 2.841 123.194 120.400 -0.078 0.000 2.396 57 D HA 0.223 4.863 4.640 0.000 0.000 0.225 57 D C 0.323 176.655 176.300 0.054 0.000 1.121 57 D CA 0.053 54.036 54.000 -0.029 0.000 0.853 57 D CB 0.867 41.571 40.800 -0.160 0.000 1.043 57 D HN 0.267 nan 8.370 nan 0.000 0.500 58 T N 0.345 115.020 114.554 0.200 0.000 2.912 58 T HA 0.743 5.093 4.350 0.000 0.000 0.280 58 T C 0.225 175.029 174.700 0.172 0.000 0.989 58 T CA -0.996 61.264 62.100 0.268 0.000 0.995 58 T CB 1.426 70.470 68.868 0.293 0.000 1.077 58 T HN 0.326 nan 8.240 nan 0.000 0.531 59 A N 0.243 123.180 122.820 0.195 0.000 2.320 59 A HA 0.619 4.939 4.320 0.000 0.000 0.287 59 A C 1.424 179.157 177.584 0.249 0.000 1.181 59 A CA -0.289 51.871 52.037 0.205 0.000 0.831 59 A CB 0.016 19.160 19.000 0.240 0.000 1.102 59 A HN 1.146 nan 8.150 nan 0.000 0.513 60 G N 1.248 110.183 108.800 0.226 0.000 2.551 60 G HA2 0.043 4.004 3.960 0.000 0.000 0.216 60 G HA3 0.043 4.004 3.960 0.000 0.000 0.216 60 G C 0.615 175.722 174.900 0.346 0.000 1.137 60 G CA 0.046 45.313 45.100 0.279 0.000 0.798 60 G HN 0.801 nan 8.290 nan 0.000 0.536 61 Q N 0.635 120.616 119.800 0.302 0.000 2.274 61 Q HA 0.126 4.466 4.340 0.000 0.000 0.280 61 Q C 1.338 177.467 176.000 0.215 0.000 1.047 61 Q CA 0.228 56.177 55.803 0.244 0.000 0.907 61 Q CB 0.790 29.669 28.738 0.235 0.000 1.171 61 Q HN 0.711 nan 8.270 nan 0.000 0.381 62 E N 1.978 122.262 120.200 0.140 0.000 2.338 62 E HA -0.231 4.119 4.350 0.000 0.000 0.197 62 E C 0.110 176.714 176.600 0.007 0.000 1.007 62 E CA 0.924 57.377 56.400 0.087 0.000 0.849 62 E CB 0.165 29.891 29.700 0.042 0.000 0.774 62 E HN 0.558 nan 8.360 nan 0.000 0.506 63 D N 0.590 120.939 120.400 -0.085 0.000 2.221 63 D HA -0.153 4.487 4.640 0.000 0.000 0.204 63 D C 0.527 176.623 176.300 -0.341 0.000 0.982 63 D CA 0.995 54.841 54.000 -0.256 0.000 0.857 63 D CB -0.161 40.387 40.800 -0.421 0.000 0.934 63 D HN 0.461 nan 8.370 nan 0.000 0.475 64 Y N 0.201 120.542 120.300 0.069 0.000 2.532 64 Y HA 0.072 4.622 4.550 0.000 0.000 0.283 64 Y C 1.421 177.359 175.900 0.064 0.000 1.181 64 Y CA -0.641 57.498 58.100 0.065 0.000 1.256 64 Y CB 0.459 38.968 38.460 0.083 0.000 1.112 64 Y HN -0.208 nan 8.280 nan 0.000 0.521 65 D N 1.069 121.556 120.400 0.144 0.000 2.149 65 D HA -0.234 4.406 4.640 0.000 0.000 0.194 65 D C 2.154 178.496 176.300 0.070 0.000 1.001 65 D CA 1.493 55.556 54.000 0.105 0.000 0.849 65 D CB -0.088 40.740 40.800 0.047 0.000 0.939 65 D HN 0.508 nan 8.370 nan 0.000 0.449 66 R N 0.155 120.692 120.500 0.061 0.000 2.189 66 R HA -0.049 4.292 4.340 0.000 0.000 0.223 66 R C 2.074 178.379 176.300 0.010 0.000 1.092 66 R CA 0.720 56.840 56.100 0.032 0.000 0.989 66 R CB -0.467 29.853 30.300 0.034 0.000 0.876 66 R HN 0.186 nan 8.270 nan 0.000 0.457 67 L N 1.057 122.306 121.223 0.044 0.000 2.202 67 L HA 0.135 4.475 4.340 0.000 0.000 0.205 67 L C 2.665 179.463 176.870 -0.120 0.000 1.083 67 L CA 1.124 55.951 54.840 -0.022 0.000 0.790 67 L CB -0.368 41.708 42.059 0.029 0.000 0.942 67 L HN 0.078 nan 8.230 nan 0.000 0.452 68 R N 0.026 120.482 120.500 -0.073 0.000 2.094 68 R HA -0.158 4.183 4.340 0.000 0.000 0.239 68 R C -0.708 175.243 176.300 -0.581 0.000 1.137 68 R CA 2.218 58.225 56.100 -0.155 0.000 0.943 68 R CB -1.302 29.025 30.300 0.045 0.000 0.850 68 R HN 0.312 nan 8.270 nan 0.000 0.433 69 P HA -0.068 nan 4.420 nan 0.000 0.230 69 P C 0.677 177.548 177.300 -0.715 0.000 1.158 69 P CA 0.904 63.252 63.100 -1.254 0.000 0.769 69 P CB -0.022 31.195 31.700 -0.806 0.000 0.807 70 L N -0.509 120.460 121.223 -0.422 0.000 2.362 70 L HA -0.103 4.237 4.340 0.000 0.000 0.219 70 L C 2.097 178.831 176.870 -0.226 0.000 1.134 70 L CA 1.626 56.313 54.840 -0.255 0.000 0.807 70 L CB -0.911 41.024 42.059 -0.207 0.000 0.927 70 L HN 0.163 nan 8.230 nan 0.000 0.447 71 S N -1.995 113.533 115.700 -0.287 0.000 2.528 71 S HA -0.058 4.412 4.470 0.000 0.000 0.219 71 S C 1.744 176.305 174.600 -0.063 0.000 0.985 71 S CA -0.026 58.112 58.200 -0.104 0.000 0.914 71 S CB -0.232 63.042 63.200 0.123 0.000 0.776 71 S HN 0.301 nan 8.310 nan 0.000 0.526 72 Y N 2.234 122.473 120.300 -0.101 0.000 2.220 72 Y HA 0.288 4.839 4.550 0.000 0.000 0.291 72 Y C -1.728 174.130 175.900 -0.070 0.000 1.129 72 Y CA -1.757 56.337 58.100 -0.009 0.000 1.161 72 Y CB -2.317 36.175 38.460 0.054 0.000 0.997 72 Y HN 0.213 nan 8.280 nan 0.000 0.522 73 P HA -0.021 nan 4.420 nan 0.000 0.261 73 P C -0.228 177.019 177.300 -0.089 0.000 1.183 73 P CA 0.982 64.087 63.100 0.008 0.000 0.761 73 P CB 0.110 31.808 31.700 -0.003 0.000 0.785 74 Q N -0.817 118.948 119.800 -0.059 0.000 2.494 74 Q HA -0.169 4.171 4.340 0.000 0.000 0.272 74 Q C -0.303 175.586 176.000 -0.186 0.000 1.145 74 Q CA 0.977 56.723 55.803 -0.094 0.000 0.943 74 Q CB -2.737 25.952 28.738 -0.082 0.000 1.338 74 Q HN 0.452 nan 8.270 nan 0.000 0.492 75 T N 0.267 114.683 114.554 -0.231 0.000 2.916 75 T HA 0.034 4.385 4.350 0.000 0.000 0.303 75 T C 0.989 175.535 174.700 -0.258 0.000 1.025 75 T CA -0.165 61.694 62.100 -0.403 0.000 1.142 75 T CB 0.644 69.072 68.868 -0.734 0.000 0.947 75 T HN 0.129 nan 8.240 nan 0.000 0.544 76 D N 0.986 121.241 120.400 -0.243 0.000 2.216 76 D HA 0.128 4.769 4.640 0.000 0.000 0.208 76 D C 0.445 176.680 176.300 -0.109 0.000 0.960 76 D CA 0.693 54.620 54.000 -0.123 0.000 0.861 76 D CB 0.534 41.290 40.800 -0.072 0.000 0.985 76 D HN 0.283 nan 8.370 nan 0.000 0.493 77 V N 0.317 120.112 119.914 -0.198 0.000 2.924 77 V HA 0.345 4.465 4.120 0.000 0.000 0.300 77 V C -1.878 174.079 176.094 -0.229 0.000 1.227 77 V CA -0.772 61.462 62.300 -0.110 0.000 0.954 77 V CB 1.845 33.648 31.823 -0.034 0.000 1.055 77 V HN -0.182 nan 8.190 nan 0.000 0.429 78 F N 5.759 125.695 119.950 -0.023 0.000 2.450 78 F HA 0.683 5.210 4.527 0.000 0.000 0.332 78 F C 0.068 175.854 175.800 -0.022 0.000 1.093 78 F CA -0.694 57.291 58.000 -0.024 0.000 1.003 78 F CB 1.909 40.882 39.000 -0.045 0.000 1.151 78 F HN 0.262 nan 8.300 nan 0.000 0.474 79 L N 5.014 126.337 121.223 0.166 0.000 2.298 79 L HA 0.499 4.839 4.340 0.000 0.000 0.284 79 L C -0.610 176.314 176.870 0.089 0.000 1.013 79 L CA -0.472 54.409 54.840 0.068 0.000 0.824 79 L CB 1.171 43.204 42.059 -0.044 0.000 1.221 79 L HN 0.501 nan 8.230 nan 0.000 0.418 80 I N 2.718 123.343 120.570 0.092 0.000 2.304 80 I HA 0.265 4.436 4.170 0.000 0.000 0.291 80 I C -0.236 175.929 176.117 0.080 0.000 1.018 80 I CA -0.234 61.104 61.300 0.063 0.000 1.260 80 I CB 1.212 39.294 38.000 0.136 0.000 1.390 80 I HN 0.621 nan 8.210 nan 0.000 0.475 81 C N 6.696 125.992 119.300 -0.007 0.000 2.391 81 C HA 0.750 5.211 4.460 0.000 0.000 0.339 81 C C -0.182 174.893 174.990 0.142 0.000 1.205 81 C CA -0.649 58.380 59.018 0.018 0.000 1.937 81 C CB 0.659 28.366 27.740 -0.055 0.000 2.341 81 C HN 0.690 nan 8.230 nan 0.000 0.516 82 F N -0.040 119.964 119.950 0.090 0.000 2.613 82 F HA 0.698 5.225 4.527 0.000 0.000 0.310 82 F C -0.355 175.514 175.800 0.115 0.000 1.085 82 F CA -0.789 57.295 58.000 0.140 0.000 0.945 82 F CB 0.983 40.143 39.000 0.268 0.000 1.298 82 F HN 0.426 nan 8.300 nan 0.000 0.455 83 S N 2.520 118.311 115.700 0.152 0.000 2.499 83 S HA 0.322 4.793 4.470 0.000 0.000 0.275 83 S C 0.900 175.583 174.600 0.139 0.000 1.257 83 S CA -0.650 57.574 58.200 0.040 0.000 1.050 83 S CB 0.321 63.571 63.200 0.083 0.000 0.937 83 S HN 0.802 nan 8.310 nan 0.000 0.490 84 L N 4.597 125.800 121.223 -0.033 0.000 2.450 84 L HA -0.051 4.290 4.340 0.000 0.000 0.224 84 L C 1.511 178.428 176.870 0.079 0.000 1.149 84 L CA 0.687 55.565 54.840 0.064 0.000 0.816 84 L CB -0.354 41.699 42.059 -0.010 0.000 0.932 84 L HN 0.764 nan 8.230 nan 0.000 0.449 85 V N -5.924 114.032 119.914 0.070 0.000 3.214 85 V HA 0.250 4.371 4.120 0.000 0.000 0.330 85 V C 0.503 176.646 176.094 0.081 0.000 1.403 85 V CA -0.299 62.037 62.300 0.059 0.000 1.143 85 V CB 0.484 32.328 31.823 0.033 0.000 1.098 85 V HN 0.163 nan 8.190 nan 0.000 0.463 86 S N 1.366 117.145 115.700 0.131 0.000 2.542 86 S HA 0.559 5.029 4.470 0.000 0.000 0.245 86 S C -1.658 173.058 174.600 0.193 0.000 1.325 86 S CA -0.980 57.309 58.200 0.148 0.000 1.176 86 S CB 1.660 64.956 63.200 0.160 0.000 1.045 86 S HN 0.240 nan 8.310 nan 0.000 0.481 87 P HA -0.111 nan 4.420 nan 0.000 0.217 87 P C 1.393 178.806 177.300 0.189 0.000 1.148 87 P CA 1.376 64.573 63.100 0.162 0.000 0.828 87 P CB 0.160 31.923 31.700 0.105 0.000 0.783 88 A N 0.001 122.911 122.820 0.150 0.000 1.898 88 A HA -0.182 4.139 4.320 0.000 0.000 0.216 88 A C 2.420 180.106 177.584 0.170 0.000 1.181 88 A CA 2.219 54.334 52.037 0.130 0.000 0.620 88 A CB -1.604 17.460 19.000 0.107 0.000 0.819 88 A HN 0.345 nan 8.150 nan 0.000 0.442 89 S N -1.069 114.770 115.700 0.231 0.000 2.382 89 S HA -0.191 4.279 4.470 0.000 0.000 0.228 89 S C 1.842 176.637 174.600 0.325 0.000 1.027 89 S CA 1.505 59.890 58.200 0.308 0.000 0.991 89 S CB -0.718 62.686 63.200 0.340 0.000 0.823 89 S HN 0.485 nan 8.310 nan 0.000 0.469 90 F N 2.939 122.922 119.950 0.054 0.000 2.102 90 F HA -0.043 4.484 4.527 0.000 0.000 0.298 90 F C 2.682 178.375 175.800 -0.179 0.000 1.105 90 F CA 1.810 59.626 58.000 -0.307 0.000 1.239 90 F CB -1.075 37.671 39.000 -0.423 0.000 0.991 90 F HN 0.220 nan 8.300 nan 0.000 0.474 91 E N 0.080 120.228 120.200 -0.086 0.000 2.130 91 E HA -0.240 4.110 4.350 0.000 0.000 0.196 91 E C 1.934 178.457 176.600 -0.129 0.000 0.998 91 E CA 1.357 57.661 56.400 -0.161 0.000 0.806 91 E CB -0.715 28.961 29.700 -0.040 0.000 0.738 91 E HN 0.470 nan 8.360 nan 0.000 0.459 92 N N -0.114 118.585 118.700 -0.003 0.000 2.459 92 N HA -0.046 4.695 4.740 0.000 0.000 0.181 92 N C 1.762 177.335 175.510 0.104 0.000 1.046 92 N CA 0.710 53.779 53.050 0.032 0.000 0.904 92 N CB -0.190 38.385 38.487 0.147 0.000 0.964 92 N HN 0.193 nan 8.380 nan 0.000 0.444 93 V N 1.194 121.197 119.914 0.148 0.000 2.324 93 V HA -0.236 3.884 4.120 0.000 0.000 0.250 93 V C 2.548 178.668 176.094 0.043 0.000 1.060 93 V CA 1.726 64.131 62.300 0.175 0.000 1.042 93 V CB -0.395 31.404 31.823 -0.040 0.000 0.650 93 V HN 0.331 nan 8.190 nan 0.000 0.450 94 R N -0.066 120.361 120.500 -0.123 0.000 2.062 94 R HA -0.034 4.307 4.340 0.000 0.000 0.226 94 R C 2.236 178.505 176.300 -0.051 0.000 1.125 94 R CA 1.424 57.453 56.100 -0.120 0.000 0.966 94 R CB -0.333 29.833 30.300 -0.224 0.000 0.861 94 R HN 0.465 nan 8.270 nan 0.000 0.433 95 A N 0.436 123.198 122.820 -0.097 0.000 1.970 95 A HA -0.079 4.241 4.320 0.000 0.000 0.216 95 A C 1.907 179.389 177.584 -0.170 0.000 1.170 95 A CA 1.323 53.293 52.037 -0.112 0.000 0.645 95 A CB -0.028 18.904 19.000 -0.113 0.000 0.816 95 A HN 0.368 nan 8.150 nan 0.000 0.447 96 K N -2.638 117.597 120.400 -0.276 0.000 2.494 96 K HA 0.085 4.406 4.320 0.000 0.000 0.201 96 K C 1.599 177.904 176.600 -0.492 0.000 1.338 96 K CA 0.108 56.084 56.287 -0.518 0.000 0.935 96 K CB -0.197 31.768 32.500 -0.891 0.000 1.514 96 K HN 0.425 nan 8.250 nan 0.000 0.490 97 W N 0.224 121.548 121.300 0.040 0.000 2.441 97 W HA -0.053 4.608 4.660 0.000 0.000 0.302 97 W C 2.127 178.642 176.519 -0.007 0.000 1.191 97 W CA 0.687 58.053 57.345 0.035 0.000 1.327 97 W CB -0.449 29.050 29.460 0.066 0.000 1.128 97 W HN 0.177 nan 8.180 nan 0.000 0.522 98 Y N 2.117 122.471 120.300 0.089 0.000 2.114 98 Y HA -0.135 4.415 4.550 0.000 0.000 0.284 98 Y C -0.744 175.122 175.900 -0.057 0.000 1.143 98 Y CA 1.486 59.575 58.100 -0.017 0.000 1.135 98 Y CB -1.885 36.551 38.460 -0.039 0.000 0.980 98 Y HN -0.221 nan 8.280 nan 0.000 0.499 99 P HA -0.182 nan 4.420 nan 0.000 0.216 99 P C 1.307 178.481 177.300 -0.210 0.000 1.153 99 P CA 2.306 65.219 63.100 -0.311 0.000 0.848 99 P CB -0.123 31.491 31.700 -0.144 0.000 0.787 100 E N -0.212 119.924 120.200 -0.108 0.000 2.031 100 E HA -0.143 4.207 4.350 0.000 0.000 0.193 100 E C 1.858 178.500 176.600 0.069 0.000 0.994 100 E CA 1.270 57.693 56.400 0.037 0.000 0.800 100 E CB -0.488 29.272 29.700 0.100 0.000 0.752 100 E HN -0.107 nan 8.360 nan 0.000 0.447 101 V N 1.387 121.197 119.914 -0.174 0.000 2.343 101 V HA -0.233 3.887 4.120 0.000 0.000 0.247 101 V C 2.554 178.394 176.094 -0.424 0.000 1.051 101 V CA 1.788 63.739 62.300 -0.583 0.000 1.036 101 V CB -0.536 30.746 31.823 -0.901 0.000 0.654 101 V HN 0.263 nan 8.190 nan 0.000 0.451 102 R N -0.668 119.594 120.500 -0.396 0.000 2.148 102 R HA -0.128 4.213 4.340 0.000 0.000 0.223 102 R C 2.184 178.323 176.300 -0.268 0.000 1.088 102 R CA 1.366 57.226 56.100 -0.400 0.000 0.985 102 R CB -0.864 29.049 30.300 -0.645 0.000 0.880 102 R HN 0.695 nan 8.270 nan 0.000 0.451 103 H N -0.240 118.664 119.070 -0.276 0.000 2.422 103 H HA -0.120 4.436 4.556 0.001 0.000 0.298 103 H C 1.290 176.429 175.328 -0.316 0.000 1.098 103 H CA 2.109 57.989 56.048 -0.280 0.000 1.315 103 H CB 0.122 29.708 29.762 -0.294 0.000 1.382 103 H HN 0.321 nan 8.280 nan 0.000 0.523 104 H N -2.451 116.574 119.070 -0.077 0.000 2.476 104 H HA 0.307 4.863 4.556 0.000 0.000 0.292 104 H C 0.207 175.493 175.328 -0.071 0.000 1.019 104 H CA 0.840 56.872 56.048 -0.027 0.000 1.330 104 H CB 0.708 30.606 29.762 0.226 0.000 1.451 104 H HN 0.168 nan 8.280 nan 0.000 0.535 105 C N 2.029 121.314 119.300 -0.025 0.000 2.814 105 C HA 0.229 4.690 4.460 0.000 0.000 0.269 105 C C -1.567 173.332 174.990 -0.151 0.000 1.090 105 C CA -1.358 57.643 59.018 -0.029 0.000 1.492 105 C CB 1.369 29.167 27.740 0.098 0.000 1.825 105 C HN 0.334 nan 8.230 nan 0.000 0.442 106 P HA -0.129 nan 4.420 nan 0.000 0.219 106 P C 0.805 177.687 177.300 -0.697 0.000 1.146 106 P CA 1.643 64.469 63.100 -0.456 0.000 0.808 106 P CB 0.047 31.471 31.700 -0.461 0.000 0.779 107 H N -4.694 114.375 119.070 -0.002 0.000 3.480 107 H HA 0.185 4.741 4.556 0.000 0.000 0.257 107 H C 0.064 175.423 175.328 0.052 0.000 1.196 107 H CA -0.001 56.061 56.048 0.024 0.000 1.100 107 H CB -0.087 29.687 29.762 0.019 0.000 1.683 107 H HN -0.029 nan 8.280 nan 0.000 0.702 108 T N 5.586 120.229 114.554 0.149 0.000 2.908 108 T HA 0.049 4.400 4.350 0.000 0.000 0.301 108 T C -2.238 172.578 174.700 0.194 0.000 1.019 108 T CA -0.660 61.548 62.100 0.181 0.000 1.152 108 T CB 0.796 69.832 68.868 0.280 0.000 0.966 108 T HN 0.114 nan 8.240 nan 0.000 0.540 109 P HA 0.159 nan 4.420 nan 0.000 0.262 109 P C -0.540 176.870 177.300 0.184 0.000 1.182 109 P CA 0.232 63.413 63.100 0.135 0.000 0.761 109 P CB 0.225 31.978 31.700 0.088 0.000 0.795 110 I N 3.574 124.236 120.570 0.154 0.000 2.433 110 I HA 0.255 4.425 4.170 0.000 0.000 0.292 110 I C -0.151 176.034 176.117 0.114 0.000 1.001 110 I CA -1.048 60.349 61.300 0.161 0.000 1.119 110 I CB 1.461 39.539 38.000 0.131 0.000 1.289 110 I HN 0.044 nan 8.210 nan 0.000 0.438 111 L N 6.575 127.855 121.223 0.095 0.000 2.295 111 L HA 0.392 4.733 4.340 0.000 0.000 0.285 111 L C -0.450 176.476 176.870 0.094 0.000 1.035 111 L CA -0.422 54.456 54.840 0.064 0.000 0.806 111 L CB 1.348 43.401 42.059 -0.010 0.000 1.214 111 L HN 0.390 nan 8.230 nan 0.000 0.426 112 L N 4.976 126.290 121.223 0.152 0.000 2.260 112 L HA 0.494 4.834 4.340 0.000 0.000 0.289 112 L C -0.639 176.362 176.870 0.219 0.000 1.057 112 L CA 0.035 55.029 54.840 0.256 0.000 0.811 112 L CB 1.006 43.289 42.059 0.374 0.000 1.184 112 L HN 0.315 nan 8.230 nan 0.000 0.429 113 V N 5.068 125.048 119.914 0.109 0.000 2.347 113 V HA 0.580 4.700 4.120 0.000 0.000 0.280 113 V C 0.777 176.725 176.094 -0.244 0.000 1.021 113 V CA -0.496 61.752 62.300 -0.085 0.000 0.847 113 V CB 1.126 32.863 31.823 -0.143 0.000 0.990 113 V HN 0.891 nan 8.190 nan 0.000 0.444 114 G N 3.192 111.756 108.800 -0.393 0.000 2.327 114 G HA2 0.523 4.483 3.960 0.000 0.000 0.302 114 G HA3 0.523 4.483 3.960 0.000 0.000 0.302 114 G C 0.240 174.869 174.900 -0.452 0.000 1.113 114 G CA -0.051 44.568 45.100 -0.803 0.000 0.921 114 G HN 0.770 nan 8.290 nan 0.000 0.425 115 T N -0.440 113.866 114.554 -0.414 0.000 2.912 115 T HA 0.482 4.832 4.350 0.000 0.000 0.280 115 T C 0.391 175.016 174.700 -0.126 0.000 0.989 115 T CA -0.706 61.277 62.100 -0.195 0.000 0.995 115 T CB 1.091 69.885 68.868 -0.123 0.000 1.077 115 T HN 0.660 nan 8.240 nan 0.000 0.531 116 K N 0.003 120.369 120.400 -0.056 0.000 3.150 116 K HA -0.148 4.173 4.320 0.000 0.000 0.267 116 K C 0.620 177.196 176.600 -0.039 0.000 1.028 116 K CA 0.396 56.665 56.287 -0.030 0.000 0.753 116 K CB -1.733 30.759 32.500 -0.014 0.000 1.288 116 K HN 0.508 nan 8.250 nan 0.000 0.473 117 L N 1.945 123.140 121.223 -0.047 0.000 2.127 117 L HA -0.199 4.142 4.340 0.000 0.000 0.211 117 L C 2.197 179.050 176.870 -0.029 0.000 1.089 117 L CA 2.524 57.342 54.840 -0.037 0.000 0.757 117 L CB -0.285 41.750 42.059 -0.040 0.000 0.899 117 L HN 0.466 nan 8.230 nan 0.000 0.434 118 D N -1.013 119.364 120.400 -0.038 0.000 2.310 118 D HA -0.237 4.403 4.640 0.000 0.000 0.212 118 D C 1.921 178.200 176.300 -0.035 0.000 0.965 118 D CA 1.159 55.133 54.000 -0.043 0.000 0.879 118 D CB -0.287 40.472 40.800 -0.068 0.000 0.921 118 D HN 0.482 nan 8.370 nan 0.000 0.510 119 L N -0.235 120.972 121.223 -0.027 0.000 2.477 119 L HA 0.153 4.493 4.340 0.000 0.000 0.220 119 L C 2.756 179.622 176.870 -0.007 0.000 1.106 119 L CA -0.143 54.687 54.840 -0.016 0.000 0.851 119 L CB -0.143 41.909 42.059 -0.010 0.000 0.994 119 L HN -0.080 nan 8.230 nan 0.000 0.462 120 R N 1.146 121.643 120.500 -0.005 0.000 2.120 120 R HA -0.175 4.165 4.340 0.000 0.000 0.234 120 R C 1.661 177.963 176.300 0.003 0.000 1.123 120 R CA 1.884 57.986 56.100 0.004 0.000 0.975 120 R CB -0.211 30.096 30.300 0.011 0.000 0.866 120 R HN 0.438 nan 8.270 nan 0.000 0.446 121 D N -0.258 120.139 120.400 -0.004 0.000 2.349 121 D HA -0.022 4.618 4.640 0.000 0.000 0.214 121 D C -0.191 176.105 176.300 -0.007 0.000 1.063 121 D CA 0.142 54.139 54.000 -0.005 0.000 0.847 121 D CB -0.193 40.602 40.800 -0.009 0.000 0.933 121 D HN 0.399 nan 8.370 nan 0.000 0.513 122 D N -0.732 119.663 120.400 -0.007 0.000 2.358 122 D HA 0.382 5.022 4.640 0.000 0.000 0.258 122 D C 1.874 178.172 176.300 -0.003 0.000 1.223 122 D CA 0.607 54.602 54.000 -0.008 0.000 0.886 122 D CB 1.292 42.086 40.800 -0.010 0.000 1.120 122 D HN 0.210 nan 8.370 nan 0.000 0.482 123 K N 3.177 123.575 120.400 -0.003 0.000 2.074 123 K HA -0.210 4.110 4.320 0.000 0.000 0.209 123 K C 1.509 178.110 176.600 0.002 0.000 1.048 123 K CA 2.005 58.292 56.287 -0.001 0.000 0.926 123 K CB -0.686 31.813 32.500 -0.001 0.000 0.713 123 K HN 0.598 nan 8.250 nan 0.000 0.444 124 D N -0.409 119.992 120.400 0.002 0.000 2.123 124 D HA -0.063 4.578 4.640 0.000 0.000 0.200 124 D C 2.092 178.396 176.300 0.007 0.000 0.976 124 D CA 1.734 55.737 54.000 0.004 0.000 0.831 124 D CB -0.448 40.355 40.800 0.004 0.000 0.974 124 D HN 0.462 nan 8.370 nan 0.000 0.469 125 T N 1.246 115.804 114.554 0.006 0.000 2.720 125 T HA -0.092 4.258 4.350 0.000 0.000 0.268 125 T C 2.198 176.905 174.700 0.011 0.000 1.037 125 T CA 0.620 62.726 62.100 0.009 0.000 1.144 125 T CB -0.203 68.669 68.868 0.007 0.000 0.864 125 T HN 0.168 nan 8.240 nan 0.000 0.444 126 I N 1.415 121.990 120.570 0.009 0.000 2.286 126 I HA -0.164 4.006 4.170 0.000 0.000 0.248 126 I C 3.169 179.292 176.117 0.010 0.000 1.115 126 I CA 1.741 63.046 61.300 0.009 0.000 1.392 126 I CB -0.634 37.370 38.000 0.007 0.000 1.065 126 I HN 0.370 nan 8.210 nan 0.000 0.418 127 E N 1.350 121.556 120.200 0.010 0.000 2.072 127 E HA -0.176 4.174 4.350 0.000 0.000 0.190 127 E C 2.236 178.843 176.600 0.012 0.000 0.982 127 E CA 0.942 57.348 56.400 0.010 0.000 0.803 127 E CB -0.588 29.117 29.700 0.009 0.000 0.755 127 E HN 0.482 nan 8.360 nan 0.000 0.453 128 R N -0.490 120.018 120.500 0.014 0.000 2.096 128 R HA 0.066 4.407 4.340 0.000 0.000 0.235 128 R C 2.628 178.940 176.300 0.019 0.000 1.127 128 R CA 1.284 57.394 56.100 0.017 0.000 0.968 128 R CB -0.431 29.880 30.300 0.018 0.000 0.861 128 R HN 0.373 nan 8.270 nan 0.000 0.440 129 L N 0.176 121.410 121.223 0.020 0.000 2.027 129 L HA -0.208 4.132 4.340 0.000 0.000 0.206 129 L C 3.249 180.130 176.870 0.019 0.000 1.074 129 L CA 1.807 56.660 54.840 0.022 0.000 0.745 129 L CB -0.659 41.413 42.059 0.023 0.000 0.898 129 L HN 0.236 nan 8.230 nan 0.000 0.433 130 R N -0.038 120.471 120.500 0.016 0.000 2.105 130 R HA -0.217 4.123 4.340 0.000 0.000 0.239 130 R C 1.770 178.079 176.300 0.014 0.000 1.135 130 R CA 2.081 58.190 56.100 0.014 0.000 0.967 130 R CB -1.622 28.684 30.300 0.011 0.000 0.861 130 R HN 0.387 nan 8.270 nan 0.000 0.442 131 D N 0.128 120.537 120.400 0.014 0.000 2.149 131 D HA -0.078 4.562 4.640 0.000 0.000 0.198 131 D C 1.301 177.610 176.300 0.016 0.000 0.990 131 D CA 1.708 55.716 54.000 0.014 0.000 0.839 131 D CB -0.053 40.756 40.800 0.015 0.000 0.948 131 D HN 0.397 nan 8.370 nan 0.000 0.460 132 K N -0.185 120.226 120.400 0.019 0.000 2.469 132 K HA 0.220 4.540 4.320 0.000 0.000 0.201 132 K C 0.904 177.515 176.600 0.020 0.000 1.028 132 K CA 0.572 56.871 56.287 0.020 0.000 1.170 132 K CB -0.603 31.912 32.500 0.025 0.000 0.874 132 K HN 0.425 nan 8.250 nan 0.000 0.507 133 K N 0.213 120.624 120.400 0.017 0.000 3.035 133 K HA -0.207 4.113 4.320 0.000 0.000 0.262 133 K C 0.095 176.707 176.600 0.019 0.000 1.024 133 K CA 1.744 58.041 56.287 0.016 0.000 0.748 133 K CB -2.830 29.678 32.500 0.015 0.000 1.247 133 K HN 0.500 nan 8.250 nan 0.000 0.482 134 L N -1.965 119.271 121.223 0.021 0.000 2.271 134 L HA 0.963 5.303 4.340 0.000 0.000 0.265 134 L C 0.648 177.529 176.870 0.019 0.000 1.013 134 L CA -0.850 54.005 54.840 0.024 0.000 0.820 134 L CB 2.385 44.463 42.059 0.032 0.000 1.352 134 L HN 0.595 nan 8.230 nan 0.000 0.443 135 A N 0.214 123.045 122.820 0.018 0.000 2.587 135 A HA 0.838 5.159 4.320 0.000 0.000 0.293 135 A C -2.807 174.781 177.584 0.007 0.000 1.087 135 A CA -1.384 50.660 52.037 0.012 0.000 0.692 135 A CB 1.359 20.364 19.000 0.007 0.000 1.291 135 A HN 0.375 nan 8.150 nan 0.000 0.407 136 P HA 0.207 nan 4.420 nan 0.000 0.268 136 P C -0.397 176.885 177.300 -0.029 0.000 1.208 136 P CA -0.146 62.956 63.100 0.003 0.000 0.777 136 P CB 0.217 31.924 31.700 0.012 0.000 0.875 137 I N 1.781 122.315 120.570 -0.061 0.000 2.533 137 I HA 0.052 4.222 4.170 0.000 0.000 0.284 137 I C 1.396 177.468 176.117 -0.075 0.000 1.109 137 I CA 0.292 61.478 61.300 -0.189 0.000 1.412 137 I CB -0.373 37.400 38.000 -0.379 0.000 1.396 137 I HN 0.419 nan 8.210 nan 0.000 0.543 138 T N 3.344 117.855 114.554 -0.073 0.000 2.847 138 T HA 0.166 4.516 4.350 0.000 0.000 0.279 138 T C 1.142 175.888 174.700 0.076 0.000 0.984 138 T CA -0.249 61.869 62.100 0.030 0.000 0.988 138 T CB 0.940 69.829 68.868 0.035 0.000 1.040 138 T HN 0.525 nan 8.240 nan 0.000 0.528 139 Y N 2.262 122.603 120.300 0.069 0.000 2.145 139 Y HA 0.053 4.603 4.550 0.000 0.000 0.286 139 Y C -0.911 175.031 175.900 0.070 0.000 1.145 139 Y CA 1.550 59.747 58.100 0.162 0.000 1.148 139 Y CB -1.486 37.065 38.460 0.152 0.000 0.981 139 Y HN 0.509 nan 8.280 nan 0.000 0.507 140 P HA -0.194 nan 4.420 nan 0.000 0.216 140 P C 1.154 178.376 177.300 -0.131 0.000 1.150 140 P CA 2.119 65.210 63.100 -0.015 0.000 0.837 140 P CB -0.096 31.638 31.700 0.056 0.000 0.786 141 Q N -0.988 118.736 119.800 -0.127 0.000 2.079 141 Q HA -0.062 4.279 4.340 0.000 0.000 0.200 141 Q C 2.442 178.331 176.000 -0.184 0.000 0.974 141 Q CA 1.603 57.335 55.803 -0.119 0.000 0.840 141 Q CB -1.000 27.648 28.738 -0.150 0.000 0.898 141 Q HN 0.257 nan 8.270 nan 0.000 0.430 142 G N 0.904 109.427 108.800 -0.461 0.000 2.422 142 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 142 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 142 G C 1.324 175.528 174.900 -1.161 0.000 1.146 142 G CA 0.455 45.009 45.100 -0.910 0.000 0.769 142 G HN 0.186 nan 8.290 nan 0.000 0.547 143 L N 1.368 122.016 121.223 -0.960 0.000 2.056 143 L HA 0.180 4.521 4.340 0.000 0.000 0.207 143 L C 3.099 179.813 176.870 -0.260 0.000 1.078 143 L CA 1.803 56.339 54.840 -0.506 0.000 0.749 143 L CB -1.017 40.825 42.059 -0.361 0.000 0.901 143 L HN 0.267 nan 8.230 nan 0.000 0.433 144 A N -1.117 121.579 122.820 -0.207 0.000 1.877 144 A HA -0.280 4.040 4.320 0.000 0.000 0.216 144 A C 2.312 179.809 177.584 -0.146 0.000 1.186 144 A CA 2.167 54.127 52.037 -0.129 0.000 0.620 144 A CB -0.648 18.302 19.000 -0.085 0.000 0.822 144 A HN 0.455 nan 8.150 nan 0.000 0.443 145 M N 0.383 119.889 119.600 -0.157 0.000 2.108 145 M HA -0.093 4.387 4.480 0.000 0.000 0.261 145 M C 2.136 178.322 176.300 -0.191 0.000 1.066 145 M CA 1.745 56.912 55.300 -0.223 0.000 1.107 145 M CB -0.722 31.705 32.600 -0.289 0.000 1.356 145 M HN 0.398 nan 8.290 nan 0.000 0.406 146 A N 0.118 122.844 122.820 -0.156 0.000 1.883 146 A HA -0.212 4.108 4.320 0.000 0.000 0.217 146 A C 2.275 179.815 177.584 -0.072 0.000 1.186 146 A CA 2.047 54.045 52.037 -0.065 0.000 0.624 146 A CB -0.684 18.314 19.000 -0.004 0.000 0.822 146 A HN 0.616 nan 8.150 nan 0.000 0.444 147 R N -0.825 119.623 120.500 -0.088 0.000 2.075 147 R HA -0.132 4.209 4.340 0.000 0.000 0.232 147 R C 2.284 178.515 176.300 -0.115 0.000 1.126 147 R CA 1.378 57.433 56.100 -0.075 0.000 0.963 147 R CB -0.344 29.918 30.300 -0.065 0.000 0.858 147 R HN 0.783 nan 8.270 nan 0.000 0.435 148 E N 1.403 121.503 120.200 -0.165 0.000 2.110 148 E HA -0.176 4.174 4.350 0.000 0.000 0.193 148 E C 1.684 178.065 176.600 -0.364 0.000 0.988 148 E CA 1.217 57.480 56.400 -0.228 0.000 0.804 148 E CB 0.017 29.567 29.700 -0.250 0.000 0.745 148 E HN 0.476 nan 8.360 nan 0.000 0.458 149 I N -3.455 116.879 120.570 -0.393 0.000 3.875 149 I HA 0.384 4.555 4.170 0.000 0.000 0.329 149 I C 0.912 176.905 176.117 -0.206 0.000 1.295 149 I CA 0.373 61.304 61.300 -0.615 0.000 1.129 149 I CB 0.301 38.006 38.000 -0.492 0.000 1.008 149 I HN 0.102 nan 8.210 nan 0.000 0.413 150 G N 2.168 110.907 108.800 -0.103 0.000 2.295 150 G HA2 -0.304 3.657 3.960 0.000 0.000 0.287 150 G HA3 -0.304 3.657 3.960 0.000 0.000 0.287 150 G C 0.172 175.103 174.900 0.051 0.000 1.055 150 G CA 0.598 45.705 45.100 0.012 0.000 0.922 150 G HN 0.668 nan 8.290 nan 0.000 0.503 151 S N -1.616 114.104 115.700 0.034 0.000 2.580 151 S HA 0.484 4.954 4.470 0.000 0.000 0.274 151 S C 1.804 176.444 174.600 0.066 0.000 1.329 151 S CA -0.005 58.235 58.200 0.067 0.000 1.036 151 S CB 1.504 64.750 63.200 0.077 0.000 0.919 151 S HN 0.723 nan 8.310 nan 0.000 0.515 152 V N 3.358 123.316 119.914 0.073 0.000 2.358 152 V HA 0.102 4.222 4.120 0.000 0.000 0.246 152 V C 0.856 176.988 176.094 0.062 0.000 1.047 152 V CA 1.537 63.874 62.300 0.061 0.000 1.035 152 V CB -0.646 31.210 31.823 0.055 0.000 0.658 152 V HN 0.795 nan 8.190 nan 0.000 0.452 153 K N -1.745 118.700 120.400 0.074 0.000 2.557 153 K HA 0.404 4.725 4.320 0.000 0.000 0.261 153 K C -1.662 175.019 176.600 0.134 0.000 0.932 153 K CA -0.606 55.732 56.287 0.084 0.000 0.829 153 K CB 2.007 34.533 32.500 0.044 0.000 1.358 153 K HN 0.037 nan 8.250 nan 0.000 0.430 154 Y N 4.309 124.620 120.300 0.018 0.000 2.331 154 Y HA 0.656 5.206 4.550 0.000 0.000 0.338 154 Y C -1.556 174.364 175.900 0.033 0.000 0.992 154 Y CA -0.730 57.378 58.100 0.014 0.000 1.121 154 Y CB 0.655 39.088 38.460 -0.045 0.000 1.184 154 Y HN 0.440 nan 8.280 nan 0.000 0.469 155 L N 5.885 126.763 121.223 -0.575 0.000 2.388 155 L HA 0.562 4.902 4.340 0.000 0.000 0.264 155 L C -0.926 175.570 176.870 -0.624 0.000 0.998 155 L CA -0.898 53.652 54.840 -0.484 0.000 0.817 155 L CB 2.580 44.494 42.059 -0.241 0.000 1.338 155 L HN 0.578 nan 8.230 nan 0.000 0.414 156 E N 1.459 121.415 120.200 -0.406 0.000 2.238 156 E HA 0.663 5.013 4.350 0.000 0.000 0.267 156 E C -1.222 175.284 176.600 -0.157 0.000 0.887 156 E CA -0.654 55.581 56.400 -0.275 0.000 0.769 156 E CB 2.695 32.309 29.700 -0.142 0.000 1.187 156 E HN 0.706 nan 8.360 nan 0.000 0.416 157 C N -0.275 118.946 119.300 -0.131 0.000 3.320 157 C HA 0.776 5.236 4.460 0.000 0.000 0.335 157 C C -0.948 174.011 174.990 -0.051 0.000 1.430 157 C CA -0.842 58.130 59.018 -0.075 0.000 1.271 157 C CB 1.377 29.078 27.740 -0.064 0.000 1.609 157 C HN 0.616 nan 8.230 nan 0.000 0.457 158 S N 0.065 115.755 115.700 -0.017 0.000 2.659 158 S HA 0.645 5.116 4.470 0.000 0.000 0.312 158 S C 0.786 175.413 174.600 0.046 0.000 1.114 158 S CA 0.311 58.510 58.200 -0.003 0.000 1.063 158 S CB 1.345 64.527 63.200 -0.031 0.000 0.996 158 S HN 2.020 nan 8.310 nan 0.000 0.478 159 A N 4.639 127.525 122.820 0.110 0.000 1.972 159 A HA -0.016 4.305 4.320 0.000 0.000 0.219 159 A C 1.860 179.560 177.584 0.193 0.000 1.169 159 A CA 1.528 53.693 52.037 0.214 0.000 0.635 159 A CB -0.620 18.571 19.000 0.320 0.000 0.810 159 A HN 0.847 nan 8.150 nan 0.000 0.446 160 L N 0.131 121.343 121.223 -0.018 0.000 2.023 160 L HA -0.079 4.261 4.340 0.000 0.000 0.205 160 L C 2.618 179.365 176.870 -0.205 0.000 1.073 160 L CA 2.926 57.517 54.840 -0.415 0.000 0.745 160 L CB -0.737 40.932 42.059 -0.648 0.000 0.900 160 L HN 0.502 nan 8.230 nan 0.000 0.435 161 T N -4.587 109.897 114.554 -0.116 0.000 3.057 161 T HA 0.045 4.395 4.350 0.000 0.000 0.254 161 T C 0.996 175.683 174.700 -0.021 0.000 1.094 161 T CA 0.505 62.562 62.100 -0.071 0.000 1.088 161 T CB -0.042 68.787 68.868 -0.065 0.000 0.934 161 T HN 0.561 nan 8.240 nan 0.000 0.497 162 Q N -0.479 119.326 119.800 0.010 0.000 2.374 162 Q HA -0.184 4.156 4.340 0.000 0.000 0.218 162 Q C 0.297 176.318 176.000 0.034 0.000 0.691 162 Q CA 0.525 56.356 55.803 0.047 0.000 1.340 162 Q CB -1.575 27.195 28.738 0.053 0.000 1.498 162 Q HN 0.641 nan 8.270 nan 0.000 0.739 163 R N 0.607 121.111 120.500 0.007 0.000 2.458 163 R HA 0.199 4.539 4.340 0.000 0.000 0.303 163 R C 1.289 177.588 176.300 -0.002 0.000 1.013 163 R CA 1.533 57.632 56.100 -0.002 0.000 1.026 163 R CB -0.079 30.210 30.300 -0.018 0.000 0.948 163 R HN 0.416 nan 8.270 nan 0.000 0.417 164 G N 3.550 112.351 108.800 0.002 0.000 2.162 164 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 164 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 164 G C 0.382 175.285 174.900 0.004 0.000 0.976 164 G CA 0.367 45.460 45.100 -0.011 0.000 0.655 164 G HN 0.582 nan 8.290 nan 0.000 0.533 165 L N 0.712 121.968 121.223 0.055 0.000 2.049 165 L HA 0.368 4.708 4.340 0.000 0.000 0.203 165 L C 2.610 179.593 176.870 0.189 0.000 1.074 165 L CA 2.932 57.843 54.840 0.118 0.000 0.749 165 L CB -0.561 41.601 42.059 0.172 0.000 0.907 165 L HN 0.294 nan 8.230 nan 0.000 0.439 166 K N -1.232 119.295 120.400 0.212 0.000 2.063 166 K HA -0.177 4.144 4.320 0.000 0.000 0.208 166 K C 1.852 178.542 176.600 0.150 0.000 1.048 166 K CA 1.918 58.365 56.287 0.267 0.000 0.928 166 K CB -0.216 32.420 32.500 0.226 0.000 0.713 166 K HN 0.389 nan 8.250 nan 0.000 0.442 167 T N 0.782 115.379 114.554 0.071 0.000 2.699 167 T HA -0.160 4.191 4.350 0.000 0.000 0.268 167 T C 1.817 176.486 174.700 -0.052 0.000 1.036 167 T CA 1.579 63.688 62.100 0.014 0.000 1.147 167 T CB -0.267 68.596 68.868 -0.008 0.000 0.862 167 T HN 0.024 nan 8.240 nan 0.000 0.446 168 V N 0.603 120.443 119.914 -0.123 0.000 2.282 168 V HA -0.181 3.939 4.120 0.000 0.000 0.249 168 V C 2.095 177.935 176.094 -0.423 0.000 1.057 168 V CA 1.844 63.952 62.300 -0.320 0.000 1.032 168 V CB -0.712 30.806 31.823 -0.508 0.000 0.645 168 V HN 0.443 nan 8.190 nan 0.000 0.447 169 F N -0.044 119.748 119.950 -0.263 0.000 2.293 169 F HA -0.025 4.502 4.527 0.000 0.000 0.297 169 F C 2.175 177.897 175.800 -0.130 0.000 1.089 169 F CA 1.108 58.909 58.000 -0.332 0.000 1.377 169 F CB -0.503 37.936 39.000 -0.935 0.000 1.051 169 F HN 0.175 nan 8.300 nan 0.000 0.511 170 D N 0.226 120.677 120.400 0.084 0.000 2.117 170 D HA -0.142 4.499 4.640 0.000 0.000 0.197 170 D C 2.161 178.481 176.300 0.034 0.000 0.987 170 D CA 1.168 55.216 54.000 0.080 0.000 0.829 170 D CB -0.235 40.609 40.800 0.073 0.000 0.961 170 D HN 0.163 nan 8.370 nan 0.000 0.460 171 E N 0.469 120.663 120.200 -0.009 0.000 2.106 171 E HA -0.060 4.291 4.350 0.000 0.000 0.192 171 E C 2.088 178.675 176.600 -0.022 0.000 0.984 171 E CA 0.734 57.123 56.400 -0.019 0.000 0.806 171 E CB -0.286 29.389 29.700 -0.041 0.000 0.750 171 E HN 0.209 nan 8.360 nan 0.000 0.458 172 A N 1.345 124.131 122.820 -0.057 0.000 1.883 172 A HA -0.181 4.139 4.320 0.000 0.000 0.217 172 A C 2.349 179.943 177.584 0.016 0.000 1.186 172 A CA 1.344 53.357 52.037 -0.040 0.000 0.624 172 A CB -0.722 18.226 19.000 -0.087 0.000 0.822 172 A HN 0.182 nan 8.150 nan 0.000 0.444 173 I N -0.997 119.601 120.570 0.046 0.000 2.179 173 I HA -0.248 3.922 4.170 0.000 0.000 0.242 173 I C 2.667 178.810 176.117 0.044 0.000 1.088 173 I CA 1.144 62.482 61.300 0.062 0.000 1.357 173 I CB -0.338 37.717 38.000 0.090 0.000 1.051 173 I HN 0.215 nan 8.210 nan 0.000 0.409 174 R N 0.917 121.439 120.500 0.037 0.000 2.120 174 R HA -0.095 4.245 4.340 0.000 0.000 0.234 174 R C 2.288 178.603 176.300 0.026 0.000 1.123 174 R CA 1.387 57.506 56.100 0.031 0.000 0.975 174 R CB -0.808 29.508 30.300 0.028 0.000 0.866 174 R HN 0.398 nan 8.270 nan 0.000 0.446 175 A N 0.460 123.294 122.820 0.023 0.000 1.972 175 A HA -0.092 4.228 4.320 0.000 0.000 0.219 175 A C 2.331 179.931 177.584 0.026 0.000 1.169 175 A CA 1.461 53.513 52.037 0.024 0.000 0.635 175 A CB -0.162 18.851 19.000 0.022 0.000 0.810 175 A HN 0.121 nan 8.150 nan 0.000 0.446 176 V N -0.934 118.995 119.914 0.025 0.000 2.575 176 V HA 0.028 4.148 4.120 0.000 0.000 0.242 176 V C 2.114 178.223 176.094 0.024 0.000 1.045 176 V CA 1.131 63.444 62.300 0.022 0.000 1.065 176 V CB -0.344 31.490 31.823 0.019 0.000 0.717 176 V HN 0.504 nan 8.190 nan 0.000 0.467 177 L N -0.146 121.093 121.223 0.028 0.000 2.554 177 L HA 0.501 4.841 4.340 0.000 0.000 0.225 177 L C 1.127 178.012 176.870 0.025 0.000 1.104 177 L CA 0.739 55.596 54.840 0.027 0.000 0.866 177 L CB -0.185 41.894 42.059 0.032 0.000 1.047 177 L HN 0.554 nan 8.230 nan 0.000 0.468 178 G N 0.000 108.815 108.800 0.024 0.000 5.446 178 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 178 G CA 0.000 45.113 45.100 0.022 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925