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 2h7v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVSLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVLC 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 Q N 1.345 121.161 119.800 0.026 0.000 2.274 2 Q HA 0.496 4.838 4.340 0.004 0.000 0.280 2 Q C -0.655 175.366 176.000 0.035 0.000 1.047 2 Q CA 0.650 56.471 55.803 0.031 0.000 0.907 2 Q CB 1.341 30.100 28.738 0.035 0.000 1.171 2 Q HN 0.749 nan 8.270 nan 0.000 0.381 3 A N 5.326 128.169 122.820 0.038 0.000 2.304 3 A HA 0.641 4.963 4.320 0.004 0.000 0.314 3 A C -0.441 177.177 177.584 0.057 0.000 1.187 3 A CA -0.590 51.475 52.037 0.047 0.000 0.810 3 A CB 0.620 19.646 19.000 0.044 0.000 1.183 3 A HN 0.710 nan 8.150 nan 0.000 0.487 4 I N 1.867 122.481 120.570 0.073 0.000 2.474 4 I HA 0.374 4.546 4.170 0.004 0.000 0.294 4 I C 0.103 176.284 176.117 0.107 0.000 1.005 4 I CA -0.613 60.734 61.300 0.079 0.000 1.113 4 I CB 2.200 40.251 38.000 0.085 0.000 1.289 4 I HN 0.638 nan 8.210 nan 0.000 0.436 5 K N 5.176 125.625 120.400 0.082 0.000 2.185 5 K HA 0.496 4.819 4.320 0.004 0.000 0.269 5 K C -1.493 175.156 176.600 0.081 0.000 0.987 5 K CA -0.370 55.966 56.287 0.081 0.000 0.865 5 K CB 1.544 34.006 32.500 -0.063 0.000 1.090 5 K HN 0.684 nan 8.250 nan 0.000 0.450 6 C N 4.795 124.200 119.300 0.175 0.000 2.396 6 C HA 0.616 5.078 4.460 0.004 0.000 0.321 6 C C -1.083 174.049 174.990 0.236 0.000 1.233 6 C CA -0.457 58.675 59.018 0.190 0.000 1.440 6 C CB 0.640 28.529 27.740 0.248 0.000 2.110 6 C HN 0.583 nan 8.230 nan 0.000 0.473 7 V N 6.758 126.771 119.914 0.164 0.000 2.487 7 V HA 0.514 4.636 4.120 0.004 0.000 0.298 7 V C -0.309 175.875 176.094 0.149 0.000 1.028 7 V CA -0.432 61.975 62.300 0.178 0.000 0.860 7 V CB 1.794 33.688 31.823 0.117 0.000 0.991 7 V HN 0.715 nan 8.190 nan 0.000 0.427 8 V N 5.945 125.937 119.914 0.130 0.000 2.398 8 V HA 0.718 4.841 4.120 0.004 0.000 0.286 8 V C 0.004 176.076 176.094 -0.037 0.000 1.026 8 V CA -0.412 61.916 62.300 0.046 0.000 0.868 8 V CB 1.608 33.460 31.823 0.049 0.000 0.982 8 V HN 0.772 nan 8.190 nan 0.000 0.443 9 V N 1.500 121.335 119.914 -0.131 0.000 3.158 9 V HA 1.167 5.290 4.120 0.004 0.000 0.311 9 V C -0.008 175.663 176.094 -0.704 0.000 1.181 9 V CA -0.178 61.889 62.300 -0.389 0.000 1.054 9 V CB 1.645 33.306 31.823 -0.270 0.000 1.085 9 V HN 1.597 nan 8.190 nan 0.000 0.446 10 G N 0.134 108.053 108.800 -1.467 0.000 2.333 10 G HA2 0.297 4.259 3.960 0.004 0.000 0.330 10 G HA3 0.297 4.259 3.960 0.004 0.000 0.330 10 G C -1.672 172.826 174.900 -0.670 0.000 1.465 10 G CA -0.581 43.724 45.100 -1.325 0.000 0.996 10 G HN 0.973 nan 8.290 nan 0.000 0.655 11 D N 0.059 120.436 120.400 -0.039 0.000 2.478 11 D HA 0.427 5.070 4.640 0.004 0.000 0.234 11 D C 1.434 177.776 176.300 0.069 0.000 1.154 11 D CA 1.325 55.466 54.000 0.235 0.000 0.874 11 D CB 0.535 41.506 40.800 0.286 0.000 1.198 11 D HN 0.888 nan 8.370 nan 0.000 0.455 12 G N 0.366 109.221 108.800 0.093 0.000 2.287 12 G HA2 0.282 4.244 3.960 0.004 0.000 0.235 12 G HA3 0.282 4.244 3.960 0.004 0.000 0.235 12 G C 0.796 175.709 174.900 0.022 0.000 1.258 12 G CA 0.250 45.368 45.100 0.030 0.000 0.884 12 G HN 1.019 nan 8.290 nan 0.000 0.518 13 A N 0.307 123.119 122.820 -0.013 0.000 2.945 13 A HA -0.189 4.133 4.320 0.004 0.000 0.251 13 A C 1.747 179.331 177.584 0.001 0.000 1.355 13 A CA 1.907 53.939 52.037 -0.008 0.000 0.905 13 A CB -2.160 16.848 19.000 0.012 0.000 1.104 13 A HN 2.264 nan 8.150 nan 0.000 0.733 14 V N -3.929 115.979 119.914 -0.011 0.000 3.406 14 V HA 0.546 4.669 4.120 0.004 0.000 0.263 14 V C 1.821 177.887 176.094 -0.046 0.000 1.172 14 V CA 1.339 63.631 62.300 -0.014 0.000 1.140 14 V CB -0.108 31.711 31.823 -0.006 0.000 0.784 14 V HN 2.472 nan 8.190 nan 0.000 0.467 15 G N 0.181 108.949 108.800 -0.053 0.000 2.159 15 G HA2 -0.205 3.757 3.960 0.004 0.000 0.170 15 G HA3 -0.205 3.757 3.960 0.004 0.000 0.170 15 G C 0.626 175.476 174.900 -0.084 0.000 1.007 15 G CA 0.261 45.329 45.100 -0.053 0.000 0.672 15 G HN 0.448 nan 8.290 nan 0.000 0.507 16 K N -0.088 120.251 120.400 -0.101 0.000 2.020 16 K HA -0.098 4.224 4.320 0.004 0.000 0.212 16 K C 2.511 179.034 176.600 -0.129 0.000 1.050 16 K CA 2.049 58.271 56.287 -0.109 0.000 0.929 16 K CB -0.349 32.080 32.500 -0.119 0.000 0.714 16 K HN 0.309 nan 8.250 nan 0.000 0.443 17 T N 0.633 115.101 114.554 -0.143 0.000 2.867 17 T HA -0.122 4.230 4.350 0.004 0.000 0.268 17 T C 2.102 176.651 174.700 -0.253 0.000 1.057 17 T CA 1.018 63.014 62.100 -0.173 0.000 1.136 17 T CB -0.298 68.487 68.868 -0.139 0.000 0.874 17 T HN 0.304 nan 8.240 nan 0.000 0.466 18 C N 0.681 119.843 119.300 -0.230 0.000 2.466 18 C HA 0.141 4.603 4.460 0.004 0.000 0.278 18 C C 2.567 177.452 174.990 -0.175 0.000 1.288 18 C CA -0.211 58.637 59.018 -0.283 0.000 1.722 18 C CB -1.299 26.253 27.740 -0.312 0.000 2.017 18 C HN 0.440 nan 8.230 nan 0.000 0.488 19 L N 0.744 121.913 121.223 -0.090 0.000 2.054 19 L HA -0.233 4.110 4.340 0.004 0.000 0.220 19 L C 2.302 179.149 176.870 -0.038 0.000 1.081 19 L CA 2.021 56.856 54.840 -0.008 0.000 0.780 19 L CB -0.548 41.511 42.059 -0.000 0.000 0.893 19 L HN 0.337 nan 8.230 nan 0.000 0.438 20 L N -1.922 119.141 121.223 -0.266 0.000 2.131 20 L HA -0.164 4.178 4.340 0.004 0.000 0.206 20 L C 2.358 178.801 176.870 -0.712 0.000 1.087 20 L CA 1.008 55.495 54.840 -0.589 0.000 0.767 20 L CB -0.292 41.110 42.059 -1.095 0.000 0.917 20 L HN 0.261 nan 8.230 nan 0.000 0.441 21 I N -1.116 119.102 120.570 -0.587 0.000 2.193 21 I HA -0.267 3.906 4.170 0.004 0.000 0.240 21 I C 2.805 178.810 176.117 -0.187 0.000 1.084 21 I CA 1.202 62.294 61.300 -0.347 0.000 1.365 21 I CB -0.288 37.570 38.000 -0.237 0.000 1.064 21 I HN 0.143 nan 8.210 nan 0.000 0.410 22 S N -0.019 115.612 115.700 -0.116 0.000 2.402 22 S HA -0.282 4.190 4.470 0.004 0.000 0.233 22 S C 2.146 176.769 174.600 0.040 0.000 1.030 22 S CA 1.636 59.840 58.200 0.006 0.000 1.003 22 S CB -0.418 62.848 63.200 0.110 0.000 0.813 22 S HN 0.491 nan 8.310 nan 0.000 0.477 23 Y N 2.318 122.549 120.300 -0.115 0.000 2.184 23 Y HA -0.037 4.515 4.550 0.004 0.000 0.290 23 Y C 2.708 178.523 175.900 -0.142 0.000 1.129 23 Y CA 2.171 60.200 58.100 -0.119 0.000 1.144 23 Y CB -1.033 37.271 38.460 -0.260 0.000 0.995 23 Y HN 0.439 nan 8.280 nan 0.000 0.513 24 T N -3.750 110.621 114.554 -0.304 0.000 3.067 24 T HA -0.020 4.332 4.350 0.004 0.000 0.261 24 T C 1.427 175.995 174.700 -0.219 0.000 1.110 24 T CA 1.155 63.051 62.100 -0.339 0.000 1.113 24 T CB -0.672 68.017 68.868 -0.300 0.000 0.917 24 T HN 0.469 nan 8.240 nan 0.000 0.499 25 T N -1.128 113.326 114.554 -0.166 0.000 3.043 25 T HA 0.199 4.551 4.350 0.004 0.000 0.272 25 T C 0.514 175.175 174.700 -0.065 0.000 0.990 25 T CA -0.198 61.842 62.100 -0.100 0.000 0.897 25 T CB -0.289 68.531 68.868 -0.079 0.000 1.111 25 T HN 0.265 nan 8.240 nan 0.000 0.529 26 N N 1.566 120.229 118.700 -0.063 0.000 2.725 26 N HA -0.126 4.617 4.740 0.004 0.000 0.249 26 N C -0.202 175.316 175.510 0.013 0.000 1.103 26 N CA 1.004 54.044 53.050 -0.017 0.000 0.707 26 N CB -1.723 36.749 38.487 -0.024 0.000 1.043 26 N HN 0.958 nan 8.380 nan 0.000 0.553 27 A N 0.133 122.965 122.820 0.019 0.000 2.442 27 A HA 0.553 4.875 4.320 0.004 0.000 0.284 27 A C -0.684 176.943 177.584 0.072 0.000 1.058 27 A CA -0.709 51.357 52.037 0.048 0.000 0.738 27 A CB 0.747 19.758 19.000 0.018 0.000 1.242 27 A HN 0.193 nan 8.150 nan 0.000 0.421 28 F N 5.818 125.753 119.950 -0.025 0.000 2.467 28 F HA 0.523 5.052 4.527 0.004 0.000 0.362 28 F C -1.484 174.302 175.800 -0.024 0.000 1.090 28 F CA -1.234 56.748 58.000 -0.029 0.000 1.202 28 F CB 0.839 39.823 39.000 -0.026 0.000 1.113 28 F HN 0.441 nan 8.300 nan 0.000 0.541 29 P HA 0.186 nan 4.420 nan 0.000 0.271 29 P C 0.102 177.365 177.300 -0.062 0.000 1.218 29 P CA -0.212 62.767 63.100 -0.202 0.000 0.780 29 P CB 1.239 32.762 31.700 -0.295 0.000 0.901 30 G N 2.179 111.000 108.800 0.035 0.000 2.587 30 G HA2 -0.034 3.928 3.960 0.004 0.000 0.197 30 G HA3 -0.034 3.928 3.960 0.004 0.000 0.197 30 G C 0.195 175.130 174.900 0.058 0.000 1.540 30 G CA 0.180 45.332 45.100 0.085 0.000 0.910 30 G HN 0.637 nan 8.290 nan 0.000 0.437 31 E N -1.778 118.458 120.200 0.060 0.000 2.292 31 E HA 0.434 4.787 4.350 0.004 0.000 0.258 31 E C -1.063 175.601 176.600 0.107 0.000 1.115 31 E CA -0.941 55.500 56.400 0.067 0.000 0.929 31 E CB 0.813 30.559 29.700 0.078 0.000 1.161 31 E HN 0.302 nan 8.360 nan 0.000 0.453 32 Y N 0.349 120.636 120.300 -0.021 0.000 2.569 32 Y HA -0.248 4.304 4.550 0.004 0.000 0.035 32 Y C -1.517 174.351 175.900 -0.053 0.000 1.759 32 Y CA 0.401 58.484 58.100 -0.029 0.000 1.373 32 Y CB -0.228 38.218 38.460 -0.023 0.000 2.021 32 Y HN 0.396 nan 8.280 nan 0.000 0.264 33 I N 9.205 129.207 120.570 -0.946 0.000 2.563 33 I HA 0.222 4.394 4.170 0.004 0.000 0.281 33 I C -2.148 173.486 176.117 -0.804 0.000 1.110 33 I CA -1.735 59.148 61.300 -0.696 0.000 1.073 33 I CB 1.609 39.384 38.000 -0.375 0.000 1.215 33 I HN 0.346 nan 8.210 nan 0.000 0.460 34 P HA 0.041 nan 4.420 nan 0.000 0.269 34 P C 0.793 177.950 177.300 -0.238 0.000 1.211 34 P CA 0.073 62.928 63.100 -0.408 0.000 0.781 34 P CB 0.819 32.447 31.700 -0.119 0.000 0.877 35 T N -0.045 114.422 114.554 -0.145 0.000 2.622 35 T HA -0.044 4.308 4.350 0.004 0.000 0.266 35 T C 0.844 175.434 174.700 -0.184 0.000 1.047 35 T CA 1.174 63.162 62.100 -0.187 0.000 1.159 35 T CB -0.200 68.523 68.868 -0.241 0.000 0.863 35 T HN 0.258 nan 8.240 nan 0.000 0.422 36 V N 1.857 121.706 119.914 -0.109 0.000 2.407 36 V HA 0.388 4.510 4.120 0.004 0.000 0.291 36 V C -0.352 175.768 176.094 0.044 0.000 1.018 36 V CA -1.398 60.883 62.300 -0.032 0.000 0.842 36 V CB 1.011 32.831 31.823 -0.006 0.000 0.996 36 V HN 0.451 nan 8.190 nan 0.000 0.426 37 F N 3.661 123.547 119.950 -0.106 0.000 2.623 37 F HA -0.038 4.491 4.527 0.004 0.000 0.381 37 F C 0.942 176.690 175.800 -0.087 0.000 1.081 37 F CA 0.304 58.240 58.000 -0.106 0.000 1.293 37 F CB 0.357 39.292 39.000 -0.108 0.000 1.006 37 F HN 0.555 nan 8.300 nan 0.000 0.578 38 D N 5.323 125.371 120.400 -0.586 0.000 2.487 38 D HA -0.089 4.553 4.640 0.004 0.000 0.243 38 D C -0.028 175.842 176.300 -0.717 0.000 1.154 38 D CA 0.248 53.921 54.000 -0.546 0.000 0.876 38 D CB 0.139 40.674 40.800 -0.442 0.000 1.161 38 D HN 0.463 nan 8.370 nan 0.000 0.478 39 N N 2.368 120.809 118.700 -0.432 0.000 2.407 39 N HA 0.024 4.766 4.740 0.004 0.000 0.250 39 N C -1.113 174.235 175.510 -0.270 0.000 1.236 39 N CA 0.431 53.228 53.050 -0.423 0.000 0.879 39 N CB 0.170 38.307 38.487 -0.583 0.000 1.088 39 N HN 0.427 nan 8.380 nan 0.000 0.450 40 Y N 0.539 120.633 120.300 -0.343 0.000 2.465 40 Y HA 0.246 4.798 4.550 0.004 0.000 0.323 40 Y C -1.417 174.461 175.900 -0.036 0.000 1.191 40 Y CA -0.827 57.153 58.100 -0.200 0.000 1.082 40 Y CB 0.653 38.941 38.460 -0.287 0.000 1.334 40 Y HN 0.482 nan 8.280 nan 0.000 0.449 41 S N 4.794 120.086 115.700 -0.680 0.000 2.605 41 S HA 0.952 5.424 4.470 0.004 0.000 0.308 41 S C -1.104 173.194 174.600 -0.503 0.000 1.113 41 S CA -0.192 57.782 58.200 -0.376 0.000 1.049 41 S CB 1.413 64.516 63.200 -0.162 0.000 1.001 41 S HN 1.255 nan 8.310 nan 0.000 0.480 42 A N 3.490 126.172 122.820 -0.230 0.000 2.317 42 A HA 0.680 5.003 4.320 0.004 0.000 0.327 42 A C -0.367 177.191 177.584 -0.044 0.000 1.178 42 A CA -1.073 50.886 52.037 -0.132 0.000 0.817 42 A CB 0.352 19.378 19.000 0.043 0.000 1.189 42 A HN 0.925 nan 8.150 nan 0.000 0.489 43 N N 0.818 119.490 118.700 -0.046 0.000 2.420 43 N HA 0.469 5.211 4.740 0.004 0.000 0.249 43 N C -1.049 174.470 175.510 0.015 0.000 1.033 43 N CA -0.303 52.742 53.050 -0.009 0.000 0.944 43 N CB 1.768 40.243 38.487 -0.019 0.000 1.113 43 N HN 0.319 nan 8.380 nan 0.000 0.502 44 V N 3.079 123.021 119.914 0.047 0.000 2.495 44 V HA 0.337 4.459 4.120 0.004 0.000 0.298 44 V C 0.073 176.203 176.094 0.060 0.000 1.031 44 V CA -0.907 61.435 62.300 0.070 0.000 0.871 44 V CB 1.602 33.505 31.823 0.133 0.000 0.988 44 V HN 0.643 nan 8.190 nan 0.000 0.432 45 M N 4.391 124.021 119.600 0.050 0.000 2.228 45 M HA 0.392 4.875 4.480 0.004 0.000 0.351 45 M C -0.549 175.784 176.300 0.055 0.000 1.233 45 M CA 0.148 55.475 55.300 0.044 0.000 1.129 45 M CB 0.959 33.580 32.600 0.034 0.000 1.604 45 M HN 0.400 nan 8.290 nan 0.000 0.457 46 V N 3.421 123.364 119.914 0.049 0.000 2.524 46 V HA 0.222 4.345 4.120 0.004 0.000 0.297 46 V C -0.202 175.914 176.094 0.038 0.000 1.035 46 V CA -0.783 61.546 62.300 0.049 0.000 0.867 46 V CB 1.839 33.695 31.823 0.055 0.000 1.004 46 V HN 0.923 nan 8.190 nan 0.000 0.426 47 D N 4.146 124.567 120.400 0.034 0.000 2.751 47 D HA -0.218 4.425 4.640 0.004 0.000 0.233 47 D C 1.322 177.636 176.300 0.024 0.000 1.149 47 D CA 1.754 55.770 54.000 0.027 0.000 0.682 47 D CB -0.857 39.958 40.800 0.026 0.000 1.068 47 D HN 1.501 nan 8.370 nan 0.000 0.429 48 G N -0.047 108.768 108.800 0.025 0.000 2.176 48 G HA2 -0.339 3.623 3.960 0.004 0.000 0.253 48 G HA3 -0.339 3.623 3.960 0.004 0.000 0.253 48 G C 0.178 175.090 174.900 0.020 0.000 0.979 48 G CA 0.777 45.889 45.100 0.021 0.000 0.641 48 G HN 0.671 nan 8.290 nan 0.000 0.530 49 K N 0.498 120.912 120.400 0.023 0.000 2.345 49 K HA 0.685 5.008 4.320 0.004 0.000 0.255 49 K C -3.092 173.524 176.600 0.027 0.000 0.934 49 K CA -2.253 54.047 56.287 0.022 0.000 0.801 49 K CB 3.525 36.038 32.500 0.021 0.000 1.137 49 K HN 0.098 nan 8.250 nan 0.000 0.424 50 P HA 0.178 nan 4.420 nan 0.000 0.276 50 P C -0.702 176.616 177.300 0.030 0.000 1.244 50 P CA -0.539 62.577 63.100 0.026 0.000 0.801 50 P CB 1.276 32.986 31.700 0.018 0.000 1.006 51 V N 1.527 121.463 119.914 0.037 0.000 2.888 51 V HA 0.360 4.483 4.120 0.004 0.000 0.309 51 V C -0.201 175.920 176.094 0.044 0.000 1.114 51 V CA -0.681 61.645 62.300 0.045 0.000 0.940 51 V CB 1.876 33.735 31.823 0.060 0.000 1.021 51 V HN 0.566 nan 8.190 nan 0.000 0.426 52 N N 2.779 121.504 118.700 0.042 0.000 2.425 52 N HA 0.585 5.327 4.740 0.004 0.000 0.268 52 N C -1.277 174.270 175.510 0.061 0.000 0.991 52 N CA -0.391 52.679 53.050 0.034 0.000 0.931 52 N CB 1.386 39.885 38.487 0.020 0.000 1.130 52 N HN 0.623 nan 8.380 nan 0.000 0.493 53 L N 3.805 125.070 121.223 0.069 0.000 2.318 53 L HA 0.657 5.000 4.340 0.004 0.000 0.277 53 L C -0.032 176.916 176.870 0.131 0.000 1.008 53 L CA -0.533 54.379 54.840 0.120 0.000 0.846 53 L CB 0.943 43.092 42.059 0.151 0.000 1.220 53 L HN 0.628 nan 8.230 nan 0.000 0.423 54 G N 6.173 115.088 108.800 0.191 0.000 2.327 54 G HA2 0.511 4.473 3.960 0.004 0.000 0.302 54 G HA3 0.511 4.473 3.960 0.004 0.000 0.302 54 G C -0.812 174.342 174.900 0.424 0.000 1.113 54 G CA -0.452 44.814 45.100 0.277 0.000 0.921 54 G HN 0.560 nan 8.290 nan 0.000 0.425 55 L N 2.517 123.954 121.223 0.357 0.000 2.265 55 L HA 0.409 4.752 4.340 0.004 0.000 0.289 55 L C -0.917 176.180 176.870 0.377 0.000 1.033 55 L CA -0.754 54.329 54.840 0.405 0.000 0.814 55 L CB 1.208 43.499 42.059 0.387 0.000 1.203 55 L HN 0.467 nan 8.230 nan 0.000 0.423 56 W N 2.640 124.043 121.300 0.172 0.000 2.362 56 W HA 0.321 4.983 4.660 0.004 0.000 0.316 56 W C 0.149 176.735 176.519 0.111 0.000 1.024 56 W CA -0.663 56.759 57.345 0.128 0.000 1.270 56 W CB 1.039 30.542 29.460 0.071 0.000 1.273 56 W HN 0.322 nan 8.180 nan 0.000 0.424 57 D N 1.687 122.251 120.400 0.274 0.000 2.329 57 D HA 0.514 5.156 4.640 0.004 0.000 0.246 57 D C 0.169 176.537 176.300 0.114 0.000 1.111 57 D CA 0.282 54.383 54.000 0.169 0.000 0.941 57 D CB 1.349 42.263 40.800 0.190 0.000 1.169 57 D HN 0.317 nan 8.370 nan 0.000 0.441 58 T N -1.428 113.143 114.554 0.029 0.000 2.841 58 T HA 0.866 5.219 4.350 0.004 0.000 0.296 58 T C -0.728 173.920 174.700 -0.085 0.000 1.166 58 T CA -0.653 61.444 62.100 -0.005 0.000 1.007 58 T CB 1.398 70.254 68.868 -0.020 0.000 1.253 58 T HN 0.509 nan 8.240 nan 0.000 0.511 59 A N -0.579 122.186 122.820 -0.090 0.000 2.524 59 A HA 1.072 5.395 4.320 0.004 0.000 0.289 59 A C -0.194 177.412 177.584 0.036 0.000 1.248 59 A CA -0.541 51.391 52.037 -0.175 0.000 0.712 59 A CB 1.274 19.898 19.000 -0.626 0.000 1.312 59 A HN 1.892 nan 8.150 nan 0.000 0.441 60 G N -1.905 106.943 108.800 0.080 0.000 2.703 60 G HA2 0.566 4.529 3.960 0.004 0.000 0.294 60 G HA3 0.566 4.529 3.960 0.004 0.000 0.294 60 G C -0.904 174.118 174.900 0.203 0.000 1.451 60 G CA 0.352 45.590 45.100 0.229 0.000 0.869 60 G HN 0.816 nan 8.290 nan 0.000 0.516 61 Q N -1.228 118.707 119.800 0.226 0.000 2.370 61 Q HA -0.004 4.338 4.340 0.004 0.000 0.180 61 Q C 0.770 176.867 176.000 0.162 0.000 0.545 61 Q CA 0.551 56.480 55.803 0.210 0.000 0.850 61 Q CB -0.015 28.930 28.738 0.344 0.000 0.872 61 Q HN 0.642 nan 8.270 nan 0.000 0.274 62 E N -0.472 119.824 120.200 0.159 0.000 2.321 62 E HA -0.006 4.346 4.350 0.004 0.000 0.256 62 E C 0.586 177.199 176.600 0.022 0.000 1.101 62 E CA 0.693 57.139 56.400 0.076 0.000 1.790 62 E CB -0.285 29.447 29.700 0.054 0.000 3.331 62 E HN 0.149 nan 8.360 nan 0.000 1.027 63 D N 0.796 121.162 120.400 -0.057 0.000 2.097 63 D HA -0.064 4.578 4.640 0.004 0.000 0.195 63 D C 1.825 178.030 176.300 -0.158 0.000 0.989 63 D CA 1.380 55.273 54.000 -0.178 0.000 0.827 63 D CB -0.368 40.206 40.800 -0.377 0.000 0.966 63 D HN 0.249 nan 8.370 nan 0.000 0.456 64 Y N 1.426 121.751 120.300 0.042 0.000 2.483 64 Y HA -0.118 4.435 4.550 0.004 0.000 0.291 64 Y C 2.071 178.005 175.900 0.057 0.000 1.143 64 Y CA 0.629 58.758 58.100 0.048 0.000 1.289 64 Y CB 0.021 38.514 38.460 0.055 0.000 0.983 64 Y HN -0.035 nan 8.280 nan 0.000 0.556 65 D N -0.196 120.307 120.400 0.171 0.000 2.183 65 D HA -0.093 4.550 4.640 0.004 0.000 0.203 65 D C 1.895 178.247 176.300 0.087 0.000 0.969 65 D CA 0.772 54.849 54.000 0.129 0.000 0.842 65 D CB -0.181 40.679 40.800 0.100 0.000 0.957 65 D HN 0.359 nan 8.370 nan 0.000 0.484 66 R N 0.028 120.562 120.500 0.056 0.000 2.276 66 R HA -0.000 4.342 4.340 0.004 0.000 0.203 66 R C 1.586 177.913 176.300 0.044 0.000 1.017 66 R CA 0.160 56.286 56.100 0.043 0.000 1.010 66 R CB 0.175 30.488 30.300 0.021 0.000 0.900 66 R HN 0.103 nan 8.270 nan 0.000 0.469 67 L N -0.111 121.145 121.223 0.054 0.000 2.221 67 L HA 0.061 4.403 4.340 0.004 0.000 0.202 67 L C 2.362 179.262 176.870 0.050 0.000 1.074 67 L CA 1.280 56.157 54.840 0.062 0.000 0.795 67 L CB -0.650 41.462 42.059 0.088 0.000 0.960 67 L HN -0.029 nan 8.230 nan 0.000 0.458 68 R N 0.222 120.751 120.500 0.049 0.000 2.096 68 R HA -0.167 4.176 4.340 0.004 0.000 0.240 68 R C -0.570 175.565 176.300 -0.276 0.000 1.139 68 R CA 2.016 58.077 56.100 -0.065 0.000 0.952 68 R CB -1.268 29.042 30.300 0.017 0.000 0.854 68 R HN 0.260 nan 8.270 nan 0.000 0.436 69 P HA -0.168 nan 4.420 nan 0.000 0.217 69 P C 1.094 178.339 177.300 -0.092 0.000 1.148 69 P CA 1.417 64.430 63.100 -0.144 0.000 0.828 69 P CB -0.216 31.510 31.700 0.042 0.000 0.783 70 L N -0.203 120.998 121.223 -0.036 0.000 2.549 70 L HA -0.055 4.287 4.340 0.004 0.000 0.229 70 L C 2.423 179.287 176.870 -0.009 0.000 1.158 70 L CA 1.363 56.218 54.840 0.024 0.000 0.842 70 L CB -1.128 40.974 42.059 0.071 0.000 0.952 70 L HN 0.093 nan 8.230 nan 0.000 0.452 71 S N -2.034 113.584 115.700 -0.136 0.000 2.501 71 S HA -0.048 4.425 4.470 0.004 0.000 0.220 71 S C 1.797 176.198 174.600 -0.332 0.000 0.997 71 S CA 0.075 58.162 58.200 -0.188 0.000 0.919 71 S CB -0.325 62.833 63.200 -0.071 0.000 0.778 71 S HN 0.318 nan 8.310 nan 0.000 0.523 72 Y N 2.534 122.759 120.300 -0.126 0.000 2.263 72 Y HA 0.269 4.821 4.550 0.004 0.000 0.292 72 Y C -1.687 174.143 175.900 -0.117 0.000 1.130 72 Y CA -1.217 56.821 58.100 -0.104 0.000 1.179 72 Y CB -1.993 36.446 38.460 -0.035 0.000 0.998 72 Y HN 0.225 nan 8.280 nan 0.000 0.532 73 P HA -0.078 nan 4.420 nan 0.000 0.261 73 P C -0.289 176.962 177.300 -0.080 0.000 1.173 73 P CA 1.186 64.288 63.100 0.003 0.000 0.760 73 P CB 0.112 31.811 31.700 -0.003 0.000 0.783 74 Q N -1.460 118.313 119.800 -0.045 0.000 2.503 74 Q HA -0.164 4.178 4.340 0.004 0.000 0.267 74 Q C -0.396 175.557 176.000 -0.079 0.000 1.030 74 Q CA 0.693 56.462 55.803 -0.056 0.000 1.041 74 Q CB -2.624 26.079 28.738 -0.058 0.000 1.406 74 Q HN 0.470 nan 8.270 nan 0.000 0.524 75 T N 0.577 115.092 114.554 -0.065 0.000 2.884 75 T HA 0.088 4.441 4.350 0.004 0.000 0.298 75 T C 0.917 175.610 174.700 -0.011 0.000 0.998 75 T CA -0.291 61.774 62.100 -0.058 0.000 1.124 75 T CB 0.697 69.568 68.868 0.004 0.000 0.931 75 T HN 0.113 nan 8.240 nan 0.000 0.531 76 D N 1.321 121.723 120.400 0.003 0.000 2.324 76 D HA 0.135 4.778 4.640 0.004 0.000 0.212 76 D C 0.516 176.837 176.300 0.035 0.000 0.984 76 D CA 0.557 54.570 54.000 0.021 0.000 0.885 76 D CB 0.679 41.498 40.800 0.030 0.000 0.996 76 D HN 0.307 nan 8.370 nan 0.000 0.505 77 V N 0.347 120.290 119.914 0.047 0.000 3.012 77 V HA 0.495 4.617 4.120 0.004 0.000 0.307 77 V C -1.708 174.430 176.094 0.073 0.000 1.166 77 V CA -0.560 61.774 62.300 0.056 0.000 0.974 77 V CB 2.327 34.184 31.823 0.057 0.000 1.040 77 V HN 0.116 nan 8.190 nan 0.000 0.428 78 S N 6.664 122.411 115.700 0.078 0.000 2.538 78 S HA 0.733 5.205 4.470 0.004 0.000 0.288 78 S C -1.075 173.570 174.600 0.074 0.000 1.108 78 S CA -0.813 57.446 58.200 0.098 0.000 0.971 78 S CB 1.553 64.838 63.200 0.142 0.000 1.041 78 S HN 0.880 nan 8.310 nan 0.000 0.483 79 L N 3.616 124.870 121.223 0.051 0.000 2.290 79 L HA 0.511 4.854 4.340 0.004 0.000 0.284 79 L C -0.347 176.536 176.870 0.021 0.000 1.078 79 L CA -0.626 54.216 54.840 0.003 0.000 0.815 79 L CB 0.651 42.671 42.059 -0.066 0.000 1.162 79 L HN 0.615 nan 8.230 nan 0.000 0.435 80 I N 2.755 123.357 120.570 0.053 0.000 2.321 80 I HA 0.270 4.443 4.170 0.004 0.000 0.291 80 I C -0.284 175.879 176.117 0.078 0.000 0.998 80 I CA -0.268 61.070 61.300 0.064 0.000 1.227 80 I CB 1.418 39.521 38.000 0.171 0.000 1.368 80 I HN 0.636 nan 8.210 nan 0.000 0.466 81 C N 6.573 125.862 119.300 -0.018 0.000 2.391 81 C HA 0.776 5.238 4.460 0.004 0.000 0.339 81 C C -0.190 174.881 174.990 0.135 0.000 1.205 81 C CA -0.600 58.415 59.018 -0.006 0.000 1.937 81 C CB 0.737 28.408 27.740 -0.114 0.000 2.341 81 C HN 0.693 nan 8.230 nan 0.000 0.516 82 F N -0.217 119.745 119.950 0.020 0.000 2.662 82 F HA 0.730 5.260 4.527 0.003 0.000 0.312 82 F C -0.474 175.354 175.800 0.047 0.000 1.113 82 F CA -0.852 57.193 58.000 0.076 0.000 0.951 82 F CB 0.979 40.110 39.000 0.218 0.000 1.344 82 F HN 0.426 nan 8.300 nan 0.000 0.462 83 S N 1.673 117.415 115.700 0.071 0.000 2.499 83 S HA 0.429 4.901 4.470 0.004 0.000 0.279 83 S C 0.730 175.308 174.600 -0.036 0.000 1.219 83 S CA -0.734 57.422 58.200 -0.073 0.000 1.062 83 S CB 0.667 63.880 63.200 0.021 0.000 0.978 83 S HN 0.809 nan 8.310 nan 0.000 0.489 84 L N 4.275 125.389 121.223 -0.182 0.000 2.265 84 L HA -0.010 4.332 4.340 0.004 0.000 0.215 84 L C 1.476 178.349 176.870 0.006 0.000 1.117 84 L CA 0.750 55.537 54.840 -0.089 0.000 0.782 84 L CB -0.309 41.675 42.059 -0.125 0.000 0.914 84 L HN 0.761 nan 8.230 nan 0.000 0.441 85 V N -4.541 115.379 119.914 0.010 0.000 3.039 85 V HA 0.280 4.402 4.120 0.004 0.000 0.369 85 V C 0.312 176.441 176.094 0.059 0.000 1.344 85 V CA -0.203 62.113 62.300 0.027 0.000 1.270 85 V CB 0.161 31.988 31.823 0.008 0.000 1.284 85 V HN 0.217 nan 8.190 nan 0.000 0.518 86 S N 0.711 116.473 115.700 0.104 0.000 2.423 86 S HA 0.529 5.001 4.470 0.004 0.000 0.213 86 S C -2.134 172.582 174.600 0.193 0.000 1.131 86 S CA -0.554 57.724 58.200 0.130 0.000 1.155 86 S CB 1.886 65.164 63.200 0.130 0.000 1.202 86 S HN 0.238 nan 8.310 nan 0.000 0.441 87 P HA -0.043 nan 4.420 nan 0.000 0.216 87 P C 1.643 179.066 177.300 0.206 0.000 1.150 87 P CA 1.552 64.775 63.100 0.205 0.000 0.837 87 P CB 0.103 31.887 31.700 0.141 0.000 0.786 88 A N 0.409 123.320 122.820 0.151 0.000 1.892 88 A HA -0.251 4.072 4.320 0.004 0.000 0.218 88 A C 2.414 180.105 177.584 0.178 0.000 1.188 88 A CA 2.686 54.803 52.037 0.132 0.000 0.631 88 A CB -1.755 17.308 19.000 0.105 0.000 0.822 88 A HN 0.362 nan 8.150 nan 0.000 0.447 89 S N -1.385 114.454 115.700 0.232 0.000 2.400 89 S HA -0.178 4.294 4.470 0.004 0.000 0.232 89 S C 1.788 176.597 174.600 0.349 0.000 1.025 89 S CA 1.472 59.856 58.200 0.306 0.000 0.993 89 S CB -0.646 62.749 63.200 0.326 0.000 0.808 89 S HN 0.453 nan 8.310 nan 0.000 0.478 90 F N 3.090 123.091 119.950 0.086 0.000 2.084 90 F HA 0.052 4.581 4.527 0.004 0.000 0.296 90 F C 2.505 178.216 175.800 -0.149 0.000 1.111 90 F CA 1.582 59.443 58.000 -0.231 0.000 1.224 90 F CB -1.057 37.789 39.000 -0.257 0.000 0.991 90 F HN 0.270 nan 8.300 nan 0.000 0.471 91 E N 0.579 120.742 120.200 -0.063 0.000 2.130 91 E HA -0.253 4.099 4.350 0.004 0.000 0.196 91 E C 1.789 178.331 176.600 -0.096 0.000 0.998 91 E CA 1.821 58.133 56.400 -0.147 0.000 0.806 91 E CB -0.592 29.080 29.700 -0.046 0.000 0.738 91 E HN 0.296 nan 8.360 nan 0.000 0.459 92 N N -0.363 118.357 118.700 0.032 0.000 2.512 92 N HA -0.071 4.671 4.740 0.004 0.000 0.183 92 N C 1.513 177.107 175.510 0.141 0.000 1.073 92 N CA 0.741 53.826 53.050 0.059 0.000 0.911 92 N CB 0.083 38.672 38.487 0.171 0.000 0.964 92 N HN 0.096 nan 8.380 nan 0.000 0.447 93 V N 1.085 121.089 119.914 0.151 0.000 2.233 93 V HA -0.238 3.884 4.120 0.004 0.000 0.247 93 V C 2.568 178.707 176.094 0.075 0.000 1.050 93 V CA 1.726 64.127 62.300 0.168 0.000 1.010 93 V CB -0.392 31.386 31.823 -0.076 0.000 0.637 93 V HN 0.297 nan 8.190 nan 0.000 0.444 94 R N -0.149 120.298 120.500 -0.089 0.000 2.075 94 R HA -0.099 4.243 4.340 0.004 0.000 0.232 94 R C 2.232 178.533 176.300 0.002 0.000 1.126 94 R CA 1.555 57.631 56.100 -0.041 0.000 0.963 94 R CB -0.391 29.823 30.300 -0.144 0.000 0.858 94 R HN 0.500 nan 8.270 nan 0.000 0.435 95 A N 0.231 123.012 122.820 -0.064 0.000 1.970 95 A HA -0.108 4.215 4.320 0.004 0.000 0.216 95 A C 1.903 179.398 177.584 -0.148 0.000 1.170 95 A CA 1.430 53.413 52.037 -0.090 0.000 0.645 95 A CB -0.040 18.901 19.000 -0.097 0.000 0.816 95 A HN 0.368 nan 8.150 nan 0.000 0.447 96 K N -2.714 117.549 120.400 -0.229 0.000 2.509 96 K HA 0.091 4.413 4.320 0.004 0.000 0.205 96 K C 1.605 177.937 176.600 -0.447 0.000 1.336 96 K CA 0.104 56.112 56.287 -0.466 0.000 0.912 96 K CB -0.276 31.737 32.500 -0.812 0.000 1.568 96 K HN 0.391 nan 8.250 nan 0.000 0.475 97 W N 0.353 121.702 121.300 0.082 0.000 2.409 97 W HA -0.089 4.573 4.660 0.004 0.000 0.299 97 W C 2.126 178.725 176.519 0.133 0.000 1.203 97 W CA 0.734 58.148 57.345 0.115 0.000 1.298 97 W CB -0.449 29.090 29.460 0.132 0.000 1.127 97 W HN 0.218 nan 8.180 nan 0.000 0.528 98 Y N 2.365 122.775 120.300 0.184 0.000 2.097 98 Y HA -0.163 4.390 4.550 0.004 0.000 0.282 98 Y C -0.607 175.325 175.900 0.053 0.000 1.152 98 Y CA 1.144 59.305 58.100 0.101 0.000 1.136 98 Y CB -2.035 36.449 38.460 0.040 0.000 0.975 98 Y HN -0.222 nan 8.280 nan 0.000 0.498 99 P HA -0.193 nan 4.420 nan 0.000 0.218 99 P C 1.292 178.487 177.300 -0.175 0.000 1.148 99 P CA 2.222 65.108 63.100 -0.357 0.000 0.822 99 P CB -0.153 31.413 31.700 -0.223 0.000 0.784 100 E N -0.134 120.026 120.200 -0.065 0.000 2.106 100 E HA -0.105 4.248 4.350 0.004 0.000 0.192 100 E C 1.789 178.426 176.600 0.062 0.000 0.984 100 E CA 0.936 57.366 56.400 0.050 0.000 0.806 100 E CB -0.205 29.555 29.700 0.101 0.000 0.750 100 E HN -0.047 nan 8.360 nan 0.000 0.458 101 V N 0.769 120.685 119.914 0.002 0.000 2.323 101 V HA -0.159 3.963 4.120 0.004 0.000 0.244 101 V C 2.537 178.561 176.094 -0.117 0.000 1.041 101 V CA 1.907 64.141 62.300 -0.110 0.000 1.025 101 V CB -0.538 31.320 31.823 0.059 0.000 0.656 101 V HN 0.230 nan 8.190 nan 0.000 0.451 102 R N -0.885 119.539 120.500 -0.127 0.000 2.120 102 R HA -0.194 4.148 4.340 0.004 0.000 0.234 102 R C 2.460 178.676 176.300 -0.140 0.000 1.123 102 R CA 1.417 57.428 56.100 -0.147 0.000 0.975 102 R CB -0.420 29.715 30.300 -0.274 0.000 0.866 102 R HN 0.671 nan 8.270 nan 0.000 0.446 103 H N -0.365 118.573 119.070 -0.220 0.000 2.270 103 H HA -0.155 4.403 4.556 0.004 0.000 0.299 103 H C 1.450 176.583 175.328 -0.326 0.000 1.077 103 H CA 2.054 57.941 56.048 -0.268 0.000 1.294 103 H CB 0.013 29.591 29.762 -0.305 0.000 1.371 103 H HN 0.431 nan 8.280 nan 0.000 0.491 104 H N -1.244 117.702 119.070 -0.207 0.000 2.482 104 H HA 0.050 4.609 4.556 0.004 0.000 0.286 104 H C 0.627 175.809 175.328 -0.242 0.000 1.017 104 H CA 0.788 56.678 56.048 -0.265 0.000 1.322 104 H CB 0.334 29.799 29.762 -0.495 0.000 1.426 104 H HN 0.224 nan 8.280 nan 0.000 0.546 105 C N 4.009 123.228 119.300 -0.136 0.000 3.169 105 C HA 0.258 4.720 4.460 0.004 0.000 0.232 105 C C -2.200 172.746 174.990 -0.073 0.000 1.316 105 C CA -1.599 57.369 59.018 -0.082 0.000 1.545 105 C CB 0.416 28.122 27.740 -0.056 0.000 1.785 105 C HN 0.214 nan 8.230 nan 0.000 0.454 106 P HA 0.113 nan 4.420 nan 0.000 0.269 106 P C 0.162 177.441 177.300 -0.035 0.000 1.209 106 P CA 0.963 64.020 63.100 -0.072 0.000 0.776 106 P CB 0.372 32.015 31.700 -0.094 0.000 0.876 107 N N -2.456 116.237 118.700 -0.013 0.000 2.909 107 N HA -0.151 4.591 4.740 0.004 0.000 0.242 107 N C -0.251 175.265 175.510 0.010 0.000 0.975 107 N CA 1.276 54.326 53.050 0.000 0.000 0.921 107 N CB -1.831 36.651 38.487 -0.008 0.000 1.112 107 N HN 0.706 nan 8.380 nan 0.000 0.581 108 T N -1.337 113.226 114.554 0.015 0.000 2.829 108 T HA 0.568 4.920 4.350 0.004 0.000 0.282 108 T C -2.479 172.245 174.700 0.040 0.000 0.990 108 T CA -1.720 60.395 62.100 0.024 0.000 1.028 108 T CB 2.124 71.006 68.868 0.023 0.000 0.951 108 T HN -0.136 nan 8.240 nan 0.000 0.460 109 P HA 0.371 nan 4.420 nan 0.000 0.269 109 P C -0.813 176.520 177.300 0.056 0.000 1.209 109 P CA -0.356 62.771 63.100 0.045 0.000 0.776 109 P CB 0.574 32.296 31.700 0.036 0.000 0.876 110 I N 2.488 123.096 120.570 0.063 0.000 2.465 110 I HA 0.325 4.498 4.170 0.004 0.000 0.291 110 I C 0.046 176.195 176.117 0.054 0.000 1.014 110 I CA -0.982 60.362 61.300 0.074 0.000 1.093 110 I CB 1.724 39.790 38.000 0.109 0.000 1.267 110 I HN 0.082 nan 8.210 nan 0.000 0.431 111 I N 6.048 126.641 120.570 0.039 0.000 2.392 111 I HA 0.356 4.528 4.170 0.004 0.000 0.295 111 I C -0.349 175.799 176.117 0.052 0.000 0.985 111 I CA -0.800 60.511 61.300 0.019 0.000 1.221 111 I CB 1.535 39.506 38.000 -0.049 0.000 1.366 111 I HN 0.338 nan 8.210 nan 0.000 0.467 112 L N 7.141 128.426 121.223 0.103 0.000 2.289 112 L HA 0.502 4.845 4.340 0.004 0.000 0.285 112 L C -0.536 176.397 176.870 0.105 0.000 1.049 112 L CA -0.209 54.751 54.840 0.199 0.000 0.804 112 L CB 1.416 43.694 42.059 0.365 0.000 1.195 112 L HN 0.317 nan 8.230 nan 0.000 0.428 113 V N 4.618 124.565 119.914 0.055 0.000 2.378 113 V HA 0.601 4.723 4.120 0.004 0.000 0.288 113 V C 0.601 176.528 176.094 -0.279 0.000 1.016 113 V CA -0.593 61.605 62.300 -0.169 0.000 0.840 113 V CB 1.138 32.838 31.823 -0.205 0.000 0.994 113 V HN 0.888 nan 8.190 nan 0.000 0.431 114 G N 2.932 111.445 108.800 -0.479 0.000 2.339 114 G HA2 0.546 4.509 3.960 0.004 0.000 0.287 114 G HA3 0.546 4.509 3.960 0.004 0.000 0.287 114 G C 0.195 174.755 174.900 -0.567 0.000 1.163 114 G CA 0.053 44.602 45.100 -0.917 0.000 0.872 114 G HN 0.793 nan 8.290 nan 0.000 0.464 115 T N -0.736 113.494 114.554 -0.541 0.000 2.948 115 T HA 0.530 4.883 4.350 0.004 0.000 0.285 115 T C 0.287 174.860 174.700 -0.212 0.000 1.019 115 T CA -0.742 61.182 62.100 -0.293 0.000 1.013 115 T CB 1.289 70.026 68.868 -0.217 0.000 1.117 115 T HN 0.661 nan 8.240 nan 0.000 0.533 116 K N 0.107 120.430 120.400 -0.128 0.000 3.181 116 K HA -0.131 4.191 4.320 0.004 0.000 0.269 116 K C 0.515 177.061 176.600 -0.090 0.000 1.097 116 K CA 0.355 56.590 56.287 -0.087 0.000 0.783 116 K CB -1.594 30.866 32.500 -0.065 0.000 1.267 116 K HN 0.516 nan 8.250 nan 0.000 0.484 117 L N 1.727 122.893 121.223 -0.096 0.000 2.191 117 L HA -0.169 4.173 4.340 0.004 0.000 0.212 117 L C 2.206 179.039 176.870 -0.061 0.000 1.103 117 L CA 2.411 57.204 54.840 -0.078 0.000 0.769 117 L CB -0.272 41.740 42.059 -0.078 0.000 0.908 117 L HN 0.433 nan 8.230 nan 0.000 0.438 118 D N -0.867 119.492 120.400 -0.069 0.000 2.144 118 D HA -0.256 4.386 4.640 0.004 0.000 0.200 118 D C 1.983 178.248 176.300 -0.058 0.000 0.978 118 D CA 1.313 55.272 54.000 -0.068 0.000 0.833 118 D CB -0.473 40.272 40.800 -0.092 0.000 0.961 118 D HN 0.449 nan 8.370 nan 0.000 0.470 119 L N 0.195 121.384 121.223 -0.056 0.000 2.465 119 L HA 0.029 4.371 4.340 0.004 0.000 0.224 119 L C 2.805 179.656 176.870 -0.030 0.000 1.145 119 L CA 0.112 54.927 54.840 -0.042 0.000 0.834 119 L CB -0.330 41.707 42.059 -0.036 0.000 0.944 119 L HN -0.025 nan 8.230 nan 0.000 0.451 120 R N 0.634 121.115 120.500 -0.031 0.000 2.115 120 R HA -0.142 4.200 4.340 0.004 0.000 0.230 120 R C 0.496 176.787 176.300 -0.015 0.000 1.111 120 R CA 1.496 57.584 56.100 -0.019 0.000 0.976 120 R CB 0.151 30.442 30.300 -0.016 0.000 0.870 120 R HN 0.267 nan 8.270 nan 0.000 0.445 121 D N -0.119 120.269 120.400 -0.020 0.000 2.463 121 D HA 0.032 4.674 4.640 0.004 0.000 0.224 121 D C -0.964 175.324 176.300 -0.019 0.000 1.174 121 D CA 0.021 54.010 54.000 -0.017 0.000 0.829 121 D CB 0.473 41.262 40.800 -0.019 0.000 0.993 121 D HN 0.117 nan 8.370 nan 0.000 0.497 122 D N 0.942 121.330 120.400 -0.020 0.000 2.313 122 D HA 0.045 4.687 4.640 0.004 0.000 0.239 122 D C 1.270 177.562 176.300 -0.014 0.000 1.142 122 D CA -0.393 53.595 54.000 -0.021 0.000 0.847 122 D CB 1.049 41.833 40.800 -0.026 0.000 1.082 122 D HN 0.052 nan 8.370 nan 0.000 0.480 123 K N 2.714 123.107 120.400 -0.012 0.000 2.211 123 K HA -0.123 4.200 4.320 0.004 0.000 0.203 123 K C 0.667 177.264 176.600 -0.005 0.000 1.050 123 K CA 0.824 57.106 56.287 -0.007 0.000 0.945 123 K CB 0.186 32.682 32.500 -0.006 0.000 0.732 123 K HN 0.166 nan 8.250 nan 0.000 0.451 124 D N 1.351 121.747 120.400 -0.007 0.000 2.087 124 D HA -0.136 4.506 4.640 0.004 0.000 0.192 124 D C 1.863 178.163 176.300 -0.001 0.000 0.993 124 D CA 1.920 55.918 54.000 -0.004 0.000 0.828 124 D CB -0.753 40.043 40.800 -0.006 0.000 0.968 124 D HN 0.225 nan 8.370 nan 0.000 0.448 125 T N 1.020 115.572 114.554 -0.004 0.000 2.720 125 T HA -0.114 4.238 4.350 0.004 0.000 0.268 125 T C 2.185 176.887 174.700 0.003 0.000 1.037 125 T CA 0.772 62.872 62.100 -0.001 0.000 1.144 125 T CB -0.303 68.562 68.868 -0.005 0.000 0.864 125 T HN 0.148 nan 8.240 nan 0.000 0.444 126 I N 0.493 121.063 120.570 0.001 0.000 2.315 126 I HA -0.115 4.057 4.170 0.004 0.000 0.248 126 I C 2.638 178.758 176.117 0.006 0.000 1.117 126 I CA 1.223 62.525 61.300 0.003 0.000 1.404 126 I CB -0.299 37.701 38.000 0.001 0.000 1.071 126 I HN 0.295 nan 8.210 nan 0.000 0.419 127 E N 1.158 121.360 120.200 0.004 0.000 2.047 127 E HA -0.246 4.107 4.350 0.004 0.000 0.191 127 E C 2.101 178.706 176.600 0.008 0.000 0.987 127 E CA 1.124 57.528 56.400 0.005 0.000 0.799 127 E CB 0.177 29.879 29.700 0.004 0.000 0.752 127 E HN 0.062 nan 8.360 nan 0.000 0.449 128 K N 0.600 121.006 120.400 0.008 0.000 2.034 128 K HA -0.146 4.177 4.320 0.004 0.000 0.214 128 K C 2.013 178.621 176.600 0.015 0.000 1.051 128 K CA 1.352 57.646 56.287 0.011 0.000 0.931 128 K CB -0.551 31.956 32.500 0.012 0.000 0.715 128 K HN 0.215 nan 8.250 nan 0.000 0.446 129 L N 0.252 121.485 121.223 0.015 0.000 2.056 129 L HA -0.161 4.181 4.340 0.004 0.000 0.207 129 L C 2.273 179.154 176.870 0.017 0.000 1.078 129 L CA 1.245 56.096 54.840 0.019 0.000 0.749 129 L CB -0.470 41.602 42.059 0.021 0.000 0.901 129 L HN 0.214 nan 8.230 nan 0.000 0.433 130 K N 0.470 120.878 120.400 0.014 0.000 2.074 130 K HA -0.267 4.056 4.320 0.004 0.000 0.209 130 K C 1.903 178.511 176.600 0.013 0.000 1.048 130 K CA 1.644 57.938 56.287 0.012 0.000 0.926 130 K CB -0.146 32.360 32.500 0.010 0.000 0.713 130 K HN 0.271 nan 8.250 nan 0.000 0.444 131 E N 1.027 121.234 120.200 0.012 0.000 2.396 131 E HA -0.169 4.184 4.350 0.004 0.000 0.200 131 E C 0.051 176.660 176.600 0.014 0.000 1.023 131 E CA 0.977 57.384 56.400 0.012 0.000 0.857 131 E CB 0.165 29.873 29.700 0.012 0.000 0.775 131 E HN 0.250 nan 8.360 nan 0.000 0.525 132 K N -0.708 119.702 120.400 0.017 0.000 3.209 132 K HA 0.243 4.565 4.320 0.004 0.000 0.202 132 K C -0.284 176.328 176.600 0.020 0.000 1.109 132 K CA -0.557 55.741 56.287 0.018 0.000 0.968 132 K CB 0.644 33.156 32.500 0.021 0.000 0.732 132 K HN -0.205 nan 8.250 nan 0.000 0.450 133 K N 0.591 121.002 120.400 0.018 0.000 3.071 133 K HA -0.153 4.170 4.320 0.004 0.000 0.265 133 K C -1.050 175.564 176.600 0.023 0.000 1.060 133 K CA 0.512 56.810 56.287 0.019 0.000 0.767 133 K CB -0.974 31.536 32.500 0.017 0.000 1.241 133 K HN 0.401 nan 8.250 nan 0.000 0.486 134 L N -0.530 120.708 121.223 0.025 0.000 2.341 134 L HA 0.668 5.011 4.340 0.004 0.000 0.267 134 L C 0.348 177.233 176.870 0.026 0.000 1.009 134 L CA -0.263 54.595 54.840 0.030 0.000 0.819 134 L CB 1.985 44.065 42.059 0.036 0.000 1.323 134 L HN 0.262 nan 8.230 nan 0.000 0.425 135 T N -0.966 113.605 114.554 0.027 0.000 2.894 135 T HA 0.712 5.064 4.350 0.004 0.000 0.309 135 T C -2.855 171.858 174.700 0.020 0.000 1.208 135 T CA -1.799 60.313 62.100 0.021 0.000 1.016 135 T CB 1.532 70.410 68.868 0.016 0.000 1.192 135 T HN 0.225 nan 8.240 nan 0.000 0.491 136 P HA 0.242 nan 4.420 nan 0.000 0.267 136 P C -0.482 176.811 177.300 -0.012 0.000 1.195 136 P CA -0.378 62.726 63.100 0.006 0.000 0.773 136 P CB 0.186 31.887 31.700 0.001 0.000 0.837 137 I N 1.056 121.602 120.570 -0.041 0.000 2.575 137 I HA 0.126 4.298 4.170 0.004 0.000 0.285 137 I C 1.325 177.406 176.117 -0.060 0.000 1.085 137 I CA 0.585 61.808 61.300 -0.128 0.000 1.403 137 I CB 0.336 38.128 38.000 -0.348 0.000 1.409 137 I HN 0.392 nan 8.210 nan 0.000 0.557 138 T N 2.291 116.814 114.554 -0.052 0.000 2.897 138 T HA 0.234 4.587 4.350 0.004 0.000 0.278 138 T C 0.965 175.694 174.700 0.049 0.000 0.981 138 T CA -0.179 61.936 62.100 0.026 0.000 0.973 138 T CB 0.557 69.446 68.868 0.034 0.000 1.092 138 T HN 0.526 nan 8.240 nan 0.000 0.543 139 Y N 2.057 122.376 120.300 0.032 0.000 2.114 139 Y HA 0.083 4.635 4.550 0.003 0.000 0.284 139 Y C -0.911 174.967 175.900 -0.037 0.000 1.143 139 Y CA 1.532 59.684 58.100 0.085 0.000 1.135 139 Y CB -1.388 37.139 38.460 0.112 0.000 0.980 139 Y HN 0.500 nan 8.280 nan 0.000 0.499 140 P HA -0.177 nan 4.420 nan 0.000 0.218 140 P C 1.118 178.349 177.300 -0.116 0.000 1.148 140 P CA 2.058 65.163 63.100 0.009 0.000 0.822 140 P CB -0.080 31.662 31.700 0.070 0.000 0.784 141 Q N -0.793 118.948 119.800 -0.098 0.000 2.020 141 Q HA -0.087 4.256 4.340 0.004 0.000 0.202 141 Q C 2.472 178.392 176.000 -0.133 0.000 0.982 141 Q CA 1.781 57.538 55.803 -0.077 0.000 0.838 141 Q CB -1.145 27.558 28.738 -0.059 0.000 0.899 141 Q HN 0.254 nan 8.270 nan 0.000 0.423 142 G N 0.835 109.406 108.800 -0.383 0.000 2.422 142 G HA2 -0.246 3.716 3.960 0.004 0.000 0.218 142 G HA3 -0.246 3.716 3.960 0.004 0.000 0.218 142 G C 1.378 175.629 174.900 -1.080 0.000 1.146 142 G CA 0.592 45.306 45.100 -0.645 0.000 0.769 142 G HN 0.219 nan 8.290 nan 0.000 0.547 143 L N 1.348 121.900 121.223 -1.120 0.000 2.017 143 L HA 0.141 4.483 4.340 0.004 0.000 0.208 143 L C 3.063 179.713 176.870 -0.366 0.000 1.073 143 L CA 2.179 56.550 54.840 -0.782 0.000 0.745 143 L CB -0.696 41.041 42.059 -0.535 0.000 0.894 143 L HN 0.223 nan 8.230 nan 0.000 0.432 144 A N -0.907 121.760 122.820 -0.254 0.000 1.902 144 A HA -0.270 4.052 4.320 0.004 0.000 0.217 144 A C 2.327 179.821 177.584 -0.151 0.000 1.181 144 A CA 2.150 54.099 52.037 -0.147 0.000 0.623 144 A CB -0.736 18.207 19.000 -0.095 0.000 0.818 144 A HN 0.549 nan 8.150 nan 0.000 0.443 145 M N 0.430 119.943 119.600 -0.146 0.000 2.108 145 M HA -0.111 4.371 4.480 0.004 0.000 0.261 145 M C 2.101 178.292 176.300 -0.182 0.000 1.066 145 M CA 1.839 57.027 55.300 -0.186 0.000 1.107 145 M CB -0.669 31.823 32.600 -0.180 0.000 1.356 145 M HN 0.382 nan 8.290 nan 0.000 0.406 146 A N -0.667 122.059 122.820 -0.156 0.000 1.898 146 A HA -0.176 4.146 4.320 0.004 0.000 0.216 146 A C 2.163 179.684 177.584 -0.106 0.000 1.181 146 A CA 2.058 54.045 52.037 -0.084 0.000 0.620 146 A CB -0.723 18.270 19.000 -0.011 0.000 0.819 146 A HN 0.507 nan 8.150 nan 0.000 0.442 147 K N 0.264 120.597 120.400 -0.112 0.000 2.057 147 K HA -0.172 4.150 4.320 0.004 0.000 0.207 147 K C 1.991 178.521 176.600 -0.115 0.000 1.049 147 K CA 2.031 58.264 56.287 -0.090 0.000 0.931 147 K CB -0.274 32.179 32.500 -0.079 0.000 0.714 147 K HN 0.609 nan 8.250 nan 0.000 0.440 148 E N 0.225 120.336 120.200 -0.149 0.000 2.072 148 E HA -0.137 4.216 4.350 0.004 0.000 0.191 148 E C 1.641 178.076 176.600 -0.275 0.000 0.985 148 E CA 1.422 57.719 56.400 -0.172 0.000 0.801 148 E CB -0.166 29.428 29.700 -0.176 0.000 0.750 148 E HN 0.577 nan 8.360 nan 0.000 0.452 149 I N -2.712 117.619 120.570 -0.399 0.000 3.646 149 I HA 0.306 4.479 4.170 0.004 0.000 0.301 149 I C 1.067 176.887 176.117 -0.495 0.000 1.276 149 I CA 0.557 61.376 61.300 -0.801 0.000 1.254 149 I CB -0.169 37.283 38.000 -0.912 0.000 1.020 149 I HN 0.149 nan 8.210 nan 0.000 0.473 150 G N 1.694 110.358 108.800 -0.226 0.000 2.249 150 G HA2 -0.242 3.721 3.960 0.004 0.000 0.273 150 G HA3 -0.242 3.721 3.960 0.004 0.000 0.273 150 G C 0.374 175.248 174.900 -0.044 0.000 1.036 150 G CA 0.157 45.203 45.100 -0.090 0.000 0.824 150 G HN 0.996 nan 8.290 nan 0.000 0.504 151 A N -0.920 121.868 122.820 -0.053 0.000 2.425 151 A HA 0.658 4.981 4.320 0.004 0.000 0.249 151 A C 1.515 179.110 177.584 0.019 0.000 1.084 151 A CA 0.447 52.487 52.037 0.004 0.000 0.781 151 A CB 1.067 20.083 19.000 0.027 0.000 1.019 151 A HN 0.995 nan 8.150 nan 0.000 0.490 152 V N 0.982 120.914 119.914 0.030 0.000 2.667 152 V HA 0.017 4.140 4.120 0.004 0.000 0.252 152 V C 0.842 176.958 176.094 0.037 0.000 1.065 152 V CA 2.329 64.647 62.300 0.030 0.000 1.083 152 V CB -0.606 31.233 31.823 0.027 0.000 0.692 152 V HN 0.890 nan 8.190 nan 0.000 0.468 153 K N -1.220 119.207 120.400 0.046 0.000 2.562 153 K HA 0.313 4.636 4.320 0.004 0.000 0.267 153 K C -1.614 175.045 176.600 0.097 0.000 0.938 153 K CA -0.656 55.668 56.287 0.062 0.000 0.840 153 K CB 1.374 33.890 32.500 0.027 0.000 1.390 153 K HN -0.025 nan 8.250 nan 0.000 0.428 154 Y N 4.489 124.781 120.300 -0.012 0.000 2.341 154 Y HA 0.717 5.269 4.550 0.003 0.000 0.337 154 Y C -1.506 174.388 175.900 -0.010 0.000 1.014 154 Y CA -0.737 57.347 58.100 -0.027 0.000 1.111 154 Y CB 0.838 39.240 38.460 -0.097 0.000 1.194 154 Y HN 0.492 nan 8.280 nan 0.000 0.462 155 L N 6.031 126.821 121.223 -0.722 0.000 2.431 155 L HA 0.468 4.811 4.340 0.004 0.000 0.266 155 L C -0.956 175.525 176.870 -0.647 0.000 0.978 155 L CA -0.823 53.685 54.840 -0.552 0.000 0.822 155 L CB 2.540 44.418 42.059 -0.301 0.000 1.310 155 L HN 0.620 nan 8.230 nan 0.000 0.409 156 E N 1.746 121.684 120.200 -0.435 0.000 2.214 156 E HA 0.666 5.018 4.350 0.004 0.000 0.274 156 E C -0.964 175.514 176.600 -0.203 0.000 0.977 156 E CA -0.565 55.653 56.400 -0.304 0.000 0.827 156 E CB 2.335 31.951 29.700 -0.141 0.000 1.130 156 E HN 0.673 nan 8.360 nan 0.000 0.394 157 C N -0.314 118.874 119.300 -0.187 0.000 3.306 157 C HA 0.768 5.231 4.460 0.004 0.000 0.335 157 C C -0.966 173.958 174.990 -0.110 0.000 1.382 157 C CA -0.939 57.998 59.018 -0.135 0.000 1.254 157 C CB 1.249 28.900 27.740 -0.148 0.000 1.555 157 C HN 0.622 nan 8.230 nan 0.000 0.463 158 S N 0.313 115.973 115.700 -0.068 0.000 2.789 158 S HA 0.631 5.103 4.470 0.004 0.000 0.286 158 S C 0.738 175.336 174.600 -0.004 0.000 1.153 158 S CA 0.401 58.570 58.200 -0.051 0.000 1.084 158 S CB 1.163 64.323 63.200 -0.066 0.000 1.036 158 S HN 2.260 nan 8.310 nan 0.000 0.484 159 A N 4.478 127.327 122.820 0.047 0.000 1.948 159 A HA -0.052 4.271 4.320 0.004 0.000 0.220 159 A C 1.912 179.610 177.584 0.190 0.000 1.177 159 A CA 1.739 53.871 52.037 0.157 0.000 0.636 159 A CB -0.680 18.459 19.000 0.231 0.000 0.815 159 A HN 0.903 nan 8.150 nan 0.000 0.449 160 L N 0.198 121.400 121.223 -0.035 0.000 2.056 160 L HA -0.087 4.256 4.340 0.004 0.000 0.207 160 L C 2.563 179.320 176.870 -0.187 0.000 1.078 160 L CA 2.832 57.429 54.840 -0.404 0.000 0.749 160 L CB -0.711 40.945 42.059 -0.672 0.000 0.901 160 L HN 0.551 nan 8.230 nan 0.000 0.433 161 T N -4.648 109.840 114.554 -0.109 0.000 3.060 161 T HA 0.062 4.415 4.350 0.004 0.000 0.249 161 T C 0.868 175.558 174.700 -0.016 0.000 1.079 161 T CA 0.307 62.367 62.100 -0.066 0.000 1.013 161 T CB -0.059 68.769 68.868 -0.068 0.000 0.975 161 T HN 0.521 nan 8.240 nan 0.000 0.518 162 Q N -0.167 119.641 119.800 0.013 0.000 2.452 162 Q HA -0.298 4.045 4.340 0.004 0.000 0.248 162 Q C 1.287 177.306 176.000 0.030 0.000 0.874 162 Q CA 1.012 56.844 55.803 0.048 0.000 1.208 162 Q CB -1.538 27.238 28.738 0.063 0.000 1.569 162 Q HN 0.683 nan 8.270 nan 0.000 0.579 163 R N 0.559 121.058 120.500 -0.001 0.000 2.070 163 R HA -0.104 4.238 4.340 0.004 0.000 0.233 163 R C 1.963 178.254 176.300 -0.014 0.000 1.137 163 R CA 1.999 58.091 56.100 -0.013 0.000 0.945 163 R CB -0.259 30.022 30.300 -0.031 0.000 0.845 163 R HN 0.294 nan 8.270 nan 0.000 0.430 164 G N -0.098 108.683 108.800 -0.031 0.000 3.126 164 G HA2 -0.008 3.955 3.960 0.004 0.000 0.224 164 G HA3 -0.008 3.955 3.960 0.004 0.000 0.224 164 G C 0.981 175.854 174.900 -0.045 0.000 1.142 164 G CA -0.284 44.785 45.100 -0.051 0.000 0.759 164 G HN 0.226 nan 8.290 nan 0.000 0.550 165 L N 0.952 122.181 121.223 0.010 0.000 2.027 165 L HA 0.100 4.443 4.340 0.004 0.000 0.206 165 L C 2.596 179.530 176.870 0.106 0.000 1.074 165 L CA 1.882 56.755 54.840 0.055 0.000 0.745 165 L CB -0.158 41.993 42.059 0.154 0.000 0.898 165 L HN 0.126 nan 8.230 nan 0.000 0.433 166 K N -1.083 119.426 120.400 0.182 0.000 2.147 166 K HA -0.138 4.184 4.320 0.004 0.000 0.205 166 K C 1.737 178.405 176.600 0.113 0.000 1.049 166 K CA 1.839 58.279 56.287 0.255 0.000 0.936 166 K CB -0.299 32.350 32.500 0.248 0.000 0.722 166 K HN 0.417 nan 8.250 nan 0.000 0.446 167 T N 1.177 115.745 114.554 0.022 0.000 2.746 167 T HA -0.097 4.255 4.350 0.004 0.000 0.267 167 T C 1.998 176.627 174.700 -0.118 0.000 1.039 167 T CA 1.358 63.441 62.100 -0.029 0.000 1.142 167 T CB -0.234 68.608 68.868 -0.044 0.000 0.866 167 T HN -0.013 nan 8.240 nan 0.000 0.444 168 V N 0.965 120.730 119.914 -0.249 0.000 2.282 168 V HA -0.197 3.926 4.120 0.004 0.000 0.249 168 V C 2.138 177.898 176.094 -0.556 0.000 1.057 168 V CA 1.863 63.874 62.300 -0.480 0.000 1.032 168 V CB -0.738 30.631 31.823 -0.756 0.000 0.645 168 V HN 0.435 nan 8.190 nan 0.000 0.447 169 F N -0.046 119.748 119.950 -0.261 0.000 2.293 169 F HA -0.037 4.493 4.527 0.004 0.000 0.297 169 F C 2.155 177.903 175.800 -0.085 0.000 1.089 169 F CA 1.268 59.115 58.000 -0.255 0.000 1.377 169 F CB -0.697 37.935 39.000 -0.615 0.000 1.051 169 F HN 0.171 nan 8.300 nan 0.000 0.511 170 D N 0.177 120.633 120.400 0.092 0.000 2.104 170 D HA -0.145 4.497 4.640 0.004 0.000 0.194 170 D C 2.173 178.494 176.300 0.035 0.000 0.994 170 D CA 1.182 55.230 54.000 0.080 0.000 0.830 170 D CB -0.153 40.690 40.800 0.071 0.000 0.959 170 D HN 0.089 nan 8.370 nan 0.000 0.452 171 E N 0.062 120.254 120.200 -0.013 0.000 2.150 171 E HA -0.057 4.295 4.350 0.004 0.000 0.193 171 E C 2.007 178.597 176.600 -0.016 0.000 0.985 171 E CA 0.684 57.071 56.400 -0.021 0.000 0.814 171 E CB -0.238 29.432 29.700 -0.050 0.000 0.752 171 E HN 0.245 nan 8.360 nan 0.000 0.466 172 A N 1.129 123.931 122.820 -0.031 0.000 1.877 172 A HA -0.143 4.179 4.320 0.004 0.000 0.216 172 A C 2.336 179.948 177.584 0.047 0.000 1.186 172 A CA 1.082 53.118 52.037 -0.000 0.000 0.620 172 A CB -0.636 18.368 19.000 0.006 0.000 0.822 172 A HN 0.173 nan 8.150 nan 0.000 0.443 173 I N -0.812 119.801 120.570 0.072 0.000 2.127 173 I HA -0.292 3.880 4.170 0.004 0.000 0.241 173 I C 2.778 178.927 176.117 0.054 0.000 1.075 173 I CA 1.486 62.832 61.300 0.077 0.000 1.334 173 I CB -0.355 37.700 38.000 0.093 0.000 1.040 173 I HN 0.282 nan 8.210 nan 0.000 0.405 174 R N 0.609 121.135 120.500 0.043 0.000 2.127 174 R HA -0.151 4.191 4.340 0.004 0.000 0.238 174 R C 2.342 178.659 176.300 0.030 0.000 1.134 174 R CA 1.459 57.579 56.100 0.034 0.000 0.975 174 R CB -0.459 29.858 30.300 0.028 0.000 0.865 174 R HN 0.398 nan 8.270 nan 0.000 0.447 175 A N 0.447 123.283 122.820 0.027 0.000 2.015 175 A HA -0.065 4.258 4.320 0.004 0.000 0.219 175 A C 2.233 179.835 177.584 0.029 0.000 1.163 175 A CA 1.019 53.072 52.037 0.026 0.000 0.646 175 A CB -0.099 18.914 19.000 0.022 0.000 0.806 175 A HN 0.107 nan 8.150 nan 0.000 0.448 176 V N 0.054 119.989 119.914 0.035 0.000 2.535 176 V HA -0.063 4.060 4.120 0.004 0.000 0.246 176 V C 1.440 177.553 176.094 0.031 0.000 1.045 176 V CA 0.950 63.270 62.300 0.034 0.000 1.058 176 V CB -0.590 31.258 31.823 0.041 0.000 0.689 176 V HN 0.555 nan 8.190 nan 0.000 0.461 177 L N 0.836 122.078 121.223 0.032 0.000 2.858 177 L HA 0.214 4.556 4.340 0.004 0.000 0.243 177 L C 0.313 177.197 176.870 0.024 0.000 1.416 177 L CA -0.353 54.503 54.840 0.028 0.000 1.182 177 L CB -1.805 40.272 42.059 0.030 0.000 1.564 177 L HN 0.425 nan 8.230 nan 0.000 0.436 178 C N 0.000 119.313 119.300 0.022 0.000 2.653 178 C HA 0.000 4.462 4.460 0.004 0.000 0.325 178 C CA 0.000 59.030 59.018 0.020 0.000 1.963 178 C CB 0.000 27.751 27.740 0.018 0.000 2.134 178 C HN 0.000 nan 8.230 nan 0.000 0.568