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 3cg7_1_B DATA FIRST_RESID 4 DATA SEQUENCE QHCPFDTLLI LDFETTSDAA NQDYPCEVIQ FAIVAYDVPN DKIREDISFN DATA SEQUENCE KYVKPVLNRT LTKNCVDFTG IPQRSIDTAD TFDVVYEQFQ QWLITLGLEE DATA SEQUENCE GKFAFVCDSR QDLWRIAQYQ MKLSNIQMPA FFRQYINLYK IFTNEMDRMG DATA SEQUENCE PKELSATTNI GKMNEYYDLP TIGRAHDAMD DCLNIATILQ RMINMGAKVT DATA SEQUENCE VNELLTCCAS WRRQPLVYNK EWRSSFMDAG KIFERVLPLV VTTIRAGDFR DATA SEQUENCE LEMYGVCRYC RKGMDVCGTS HQQTPHDLYK NEEDPIHFAK IAGYY 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.954 176.000 -0.077 0.000 1.003 4 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 4 Q CB 0.000 28.680 28.738 -0.096 0.000 1.108 5 H N 0.070 119.177 119.070 0.061 0.000 2.423 5 H HA 0.047 4.635 4.556 0.052 0.000 0.297 5 H C 0.881 176.254 175.328 0.075 0.000 1.075 5 H CA 0.960 57.045 56.048 0.062 0.000 1.342 5 H CB 0.143 29.943 29.762 0.064 0.000 1.395 5 H HN 0.153 nan 8.280 nan 0.000 0.530 6 C N 5.326 124.756 119.300 0.216 0.000 2.555 6 C HA 0.112 4.604 4.460 0.052 0.000 0.385 6 C C -0.574 174.491 174.990 0.125 0.000 1.296 6 C CA -1.538 57.605 59.018 0.208 0.000 1.757 6 C CB 0.226 28.125 27.740 0.264 0.000 2.445 6 C HN 0.304 nan 8.230 nan 0.000 0.571 7 P HA -0.006 nan 4.420 nan 0.000 0.230 7 P C -0.007 177.142 177.300 -0.250 0.000 1.158 7 P CA 0.844 63.845 63.100 -0.166 0.000 0.769 7 P CB -0.010 31.524 31.700 -0.277 0.000 0.807 8 F N 0.593 120.616 119.950 0.121 0.000 2.377 8 F HA 0.216 4.771 4.527 0.047 0.000 0.328 8 F C 1.694 177.548 175.800 0.089 0.000 1.094 8 F CA -0.358 57.706 58.000 0.106 0.000 1.093 8 F CB 0.526 39.595 39.000 0.115 0.000 1.214 8 F HN -0.287 nan 8.300 nan 0.000 0.518 9 D N -0.497 120.056 120.400 0.255 0.000 2.346 9 D HA -0.008 4.664 4.640 0.052 0.000 0.206 9 D C 0.622 176.997 176.300 0.125 0.000 1.001 9 D CA 0.916 55.000 54.000 0.140 0.000 0.871 9 D CB 0.516 41.362 40.800 0.076 0.000 0.943 9 D HN 0.453 nan 8.370 nan 0.000 0.518 10 T N 0.034 114.699 114.554 0.183 0.000 2.971 10 T HA 0.537 4.919 4.350 0.052 0.000 0.304 10 T C -1.455 173.333 174.700 0.147 0.000 1.038 10 T CA -0.702 61.470 62.100 0.120 0.000 1.007 10 T CB 1.020 69.895 68.868 0.011 0.000 1.055 10 T HN -0.157 nan 8.240 nan 0.000 0.451 11 L N 4.805 126.125 121.223 0.161 0.000 2.341 11 L HA 0.611 4.983 4.340 0.052 0.000 0.278 11 L C -0.661 176.253 176.870 0.075 0.000 1.005 11 L CA -1.043 53.859 54.840 0.103 0.000 0.818 11 L CB 1.860 44.020 42.059 0.169 0.000 1.259 11 L HN 0.530 nan 8.230 nan 0.000 0.418 12 L N 4.761 125.964 121.223 -0.035 0.000 2.295 12 L HA 0.419 4.791 4.340 0.052 0.000 0.281 12 L C -0.561 176.403 176.870 0.157 0.000 1.018 12 L CA -0.676 54.158 54.840 -0.010 0.000 0.841 12 L CB 1.607 43.469 42.059 -0.328 0.000 1.218 12 L HN 0.440 nan 8.230 nan 0.000 0.424 13 I N 4.369 125.044 120.570 0.175 0.000 2.452 13 I HA 0.192 4.393 4.170 0.052 0.000 0.287 13 I C -0.050 176.187 176.117 0.200 0.000 1.079 13 I CA 0.453 61.851 61.300 0.162 0.000 1.387 13 I CB 0.927 38.982 38.000 0.092 0.000 1.404 13 I HN 0.433 nan 8.210 nan 0.000 0.522 14 L N 6.639 127.967 121.223 0.176 0.000 2.362 14 L HA 0.651 5.023 4.340 0.052 0.000 0.271 14 L C -1.225 175.562 176.870 -0.139 0.000 1.002 14 L CA -0.368 54.499 54.840 0.045 0.000 0.818 14 L CB 1.674 43.730 42.059 -0.004 0.000 1.298 14 L HN 0.579 nan 8.230 nan 0.000 0.420 15 D N 3.041 123.306 120.400 -0.225 0.000 2.934 15 D HA 0.324 4.996 4.640 0.052 0.000 0.230 15 D C -1.765 174.359 176.300 -0.293 0.000 1.204 15 D CA -0.240 53.629 54.000 -0.217 0.000 0.873 15 D CB 1.847 42.617 40.800 -0.049 0.000 1.645 15 D HN 0.232 nan 8.370 nan 0.000 0.502 16 F N 1.562 121.485 119.950 -0.046 0.000 2.480 16 F HA 0.375 4.935 4.527 0.054 0.000 0.329 16 F C 0.745 176.546 175.800 0.001 0.000 1.091 16 F CA -0.684 57.280 58.000 -0.060 0.000 0.972 16 F CB 1.655 40.544 39.000 -0.185 0.000 1.150 16 F HN 0.043 nan 8.300 nan 0.000 0.467 17 E N 0.900 121.258 120.200 0.264 0.000 2.207 17 E HA 0.507 4.889 4.350 0.052 0.000 0.270 17 E C -0.363 176.325 176.600 0.146 0.000 0.927 17 E CA -0.437 56.077 56.400 0.191 0.000 0.799 17 E CB 2.060 31.875 29.700 0.192 0.000 1.172 17 E HN 0.650 nan 8.360 nan 0.000 0.404 18 T N -2.341 112.270 114.554 0.095 0.000 2.916 18 T HA 0.489 4.870 4.350 0.052 0.000 0.292 18 T C 0.132 174.864 174.700 0.053 0.000 1.064 18 T CA -0.870 61.260 62.100 0.050 0.000 1.011 18 T CB 1.161 70.022 68.868 -0.011 0.000 1.152 18 T HN 0.379 nan 8.240 nan 0.000 0.510 19 T N 0.628 115.233 114.554 0.084 0.000 2.946 19 T HA 0.498 4.879 4.350 0.052 0.000 0.311 19 T C 0.350 175.005 174.700 -0.074 0.000 1.063 19 T CA -0.168 61.989 62.100 0.094 0.000 1.139 19 T CB -0.132 68.902 68.868 0.277 0.000 0.994 19 T HN 1.442 nan 8.240 nan 0.000 0.547 20 S N 0.264 115.742 115.700 -0.369 0.000 2.643 20 S HA 0.582 5.083 4.470 0.052 0.000 0.270 20 S C -1.794 172.274 174.600 -0.887 0.000 1.166 20 S CA -1.064 56.647 58.200 -0.815 0.000 0.815 20 S CB 2.014 64.934 63.200 -0.467 0.000 1.139 20 S HN 0.825 nan 8.310 nan 0.000 0.472 21 D N -0.192 119.710 120.400 -0.829 0.000 2.364 21 D HA 0.639 5.310 4.640 0.052 0.000 0.251 21 D C 1.056 177.190 176.300 -0.277 0.000 1.282 21 D CA 0.106 53.859 54.000 -0.411 0.000 0.927 21 D CB 0.931 41.586 40.800 -0.242 0.000 1.267 21 D HN 0.785 nan 8.370 nan 0.000 0.531 22 A N 3.169 125.832 122.820 -0.262 0.000 1.941 22 A HA -0.310 4.042 4.320 0.052 0.000 0.233 22 A C 2.083 179.577 177.584 -0.149 0.000 1.649 22 A CA 2.752 54.651 52.037 -0.230 0.000 0.726 22 A CB -0.922 17.960 19.000 -0.197 0.000 0.843 22 A HN 0.752 nan 8.150 nan 0.000 0.511 23 A N -1.791 120.963 122.820 -0.110 0.000 2.206 23 A HA 0.188 4.540 4.320 0.052 0.000 0.211 23 A C 0.897 178.446 177.584 -0.059 0.000 1.158 23 A CA 1.052 53.045 52.037 -0.073 0.000 0.761 23 A CB -0.335 18.629 19.000 -0.059 0.000 0.801 23 A HN 0.590 nan 8.150 nan 0.000 0.473 24 N N -0.195 118.473 118.700 -0.053 0.000 2.491 24 N HA 0.247 5.018 4.740 0.052 0.000 0.274 24 N C 0.357 175.893 175.510 0.044 0.000 1.023 24 N CA -0.403 52.639 53.050 -0.012 0.000 0.902 24 N CB 1.127 39.639 38.487 0.042 0.000 1.267 24 N HN 0.013 nan 8.380 nan 0.000 0.503 25 Q N 0.695 120.520 119.800 0.043 0.000 2.331 25 Q HA 0.002 4.374 4.340 0.052 0.000 0.203 25 Q C -0.331 175.868 176.000 0.331 0.000 0.944 25 Q CA 0.596 56.505 55.803 0.177 0.000 0.892 25 Q CB 0.085 28.961 28.738 0.230 0.000 0.983 25 Q HN 0.627 nan 8.270 nan 0.000 0.482 26 D N 0.450 120.968 120.400 0.197 0.000 2.801 26 D HA -0.007 4.664 4.640 0.052 0.000 0.232 26 D C -1.324 175.274 176.300 0.497 0.000 1.128 26 D CA -0.082 54.182 54.000 0.440 0.000 1.003 26 D CB -0.836 40.059 40.800 0.158 0.000 1.110 26 D HN 0.014 nan 8.370 nan 0.000 0.477 27 Y N 1.339 121.818 120.300 0.298 0.000 2.391 27 Y HA 0.401 4.982 4.550 0.052 0.000 0.341 27 Y C -2.279 173.693 175.900 0.120 0.000 0.965 27 Y CA -2.376 55.854 58.100 0.217 0.000 1.067 27 Y CB 2.267 40.785 38.460 0.098 0.000 1.199 27 Y HN 0.060 nan 8.280 nan 0.000 0.450 28 P HA 0.167 nan 4.420 nan 0.000 0.238 28 P C -0.609 176.766 177.300 0.124 0.000 1.794 28 P CA -0.053 63.066 63.100 0.031 0.000 1.088 28 P CB -0.524 31.221 31.700 0.075 0.000 1.923 29 C N 2.587 121.969 119.300 0.137 0.000 2.523 29 C HA 0.042 4.534 4.460 0.052 0.000 0.406 29 C C 1.095 176.158 174.990 0.121 0.000 1.449 29 C CA 0.189 59.309 59.018 0.169 0.000 1.588 29 C CB -1.215 26.511 27.740 -0.024 0.000 2.514 29 C HN 0.479 nan 8.230 nan 0.000 0.606 30 E N 1.466 121.725 120.200 0.099 0.000 2.199 30 E HA 0.385 4.767 4.350 0.052 0.000 0.269 30 E C -0.744 175.833 176.600 -0.038 0.000 0.899 30 E CA -0.649 55.752 56.400 0.001 0.000 0.772 30 E CB 1.650 31.375 29.700 0.041 0.000 1.155 30 E HN 0.470 nan 8.360 nan 0.000 0.408 31 V N 4.525 124.336 119.914 -0.171 0.000 2.617 31 V HA -0.059 4.092 4.120 0.052 0.000 0.304 31 V C 1.131 177.284 176.094 0.098 0.000 1.040 31 V CA 0.973 63.208 62.300 -0.109 0.000 1.149 31 V CB -0.027 31.629 31.823 -0.277 0.000 0.914 31 V HN 0.674 nan 8.190 nan 0.000 0.487 32 I N 0.848 121.518 120.570 0.166 0.000 4.403 32 I HA 0.455 4.656 4.170 0.052 0.000 0.331 32 I C 0.512 176.830 176.117 0.334 0.000 1.327 32 I CA 0.185 61.623 61.300 0.231 0.000 1.175 32 I CB 0.478 38.588 38.000 0.183 0.000 1.165 32 I HN 0.583 nan 8.210 nan 0.000 0.413 33 Q N 1.497 121.492 119.800 0.325 0.000 2.309 33 Q HA 0.465 4.836 4.340 0.052 0.000 0.273 33 Q C -2.185 174.073 176.000 0.430 0.000 1.040 33 Q CA -0.666 55.327 55.803 0.317 0.000 0.834 33 Q CB 3.255 32.132 28.738 0.232 0.000 1.345 33 Q HN 0.362 nan 8.270 nan 0.000 0.414 34 F N 2.547 122.622 119.950 0.207 0.000 2.659 34 F HA 0.778 5.335 4.527 0.051 0.000 0.342 34 F C -1.402 174.462 175.800 0.106 0.000 1.168 34 F CA -0.651 57.520 58.000 0.284 0.000 1.003 34 F CB 1.130 40.411 39.000 0.468 0.000 1.267 34 F HN 0.659 nan 8.300 nan 0.000 0.463 35 A N 7.320 130.360 122.820 0.367 0.000 2.393 35 A HA 0.871 5.223 4.320 0.052 0.000 0.306 35 A C -1.484 176.173 177.584 0.123 0.000 1.050 35 A CA -0.633 51.479 52.037 0.126 0.000 0.724 35 A CB 1.631 20.646 19.000 0.024 0.000 1.248 35 A HN 0.728 nan 8.150 nan 0.000 0.424 36 I N 1.702 122.319 120.570 0.079 0.000 2.619 36 I HA 0.507 4.708 4.170 0.052 0.000 0.292 36 I C -0.958 175.234 176.117 0.124 0.000 1.100 36 I CA -0.922 60.462 61.300 0.141 0.000 1.043 36 I CB 2.436 40.563 38.000 0.212 0.000 1.239 36 I HN 0.354 nan 8.210 nan 0.000 0.420 37 V N 3.925 123.933 119.914 0.156 0.000 2.604 37 V HA 0.734 4.885 4.120 0.052 0.000 0.305 37 V C 0.178 176.386 176.094 0.190 0.000 1.043 37 V CA -0.732 61.664 62.300 0.159 0.000 0.888 37 V CB 1.753 33.642 31.823 0.109 0.000 0.995 37 V HN 0.822 nan 8.190 nan 0.000 0.429 38 A N 3.467 126.403 122.820 0.194 0.000 2.327 38 A HA 0.721 5.073 4.320 0.052 0.000 0.283 38 A C -1.168 176.521 177.584 0.176 0.000 1.127 38 A CA -0.273 51.857 52.037 0.154 0.000 0.810 38 A CB 0.427 19.483 19.000 0.092 0.000 1.066 38 A HN 1.007 nan 8.150 nan 0.000 0.492 39 Y N 1.682 121.999 120.300 0.029 0.000 2.338 39 Y HA 0.428 5.006 4.550 0.047 0.000 0.333 39 Y C -0.610 175.304 175.900 0.024 0.000 0.968 39 Y CA -1.048 57.069 58.100 0.027 0.000 1.123 39 Y CB 1.474 39.954 38.460 0.033 0.000 1.165 39 Y HN 0.694 nan 8.280 nan 0.000 0.452 40 D N 5.381 125.515 120.400 -0.443 0.000 2.374 40 D HA 0.122 4.793 4.640 0.052 0.000 0.240 40 D C 0.622 176.601 176.300 -0.535 0.000 1.229 40 D CA 0.219 54.008 54.000 -0.351 0.000 0.895 40 D CB 1.244 41.897 40.800 -0.245 0.000 1.046 40 D HN 0.481 nan 8.370 nan 0.000 0.498 41 V N 5.868 125.636 119.914 -0.242 0.000 2.261 41 V HA -0.123 4.028 4.120 0.052 0.000 0.246 41 V C -0.611 175.441 176.094 -0.070 0.000 1.047 41 V CA 1.376 63.629 62.300 -0.079 0.000 1.015 41 V CB -1.377 30.541 31.823 0.159 0.000 0.642 41 V HN 0.561 nan 8.190 nan 0.000 0.446 42 P HA -0.091 nan 4.420 nan 0.000 0.218 42 P C 1.035 178.301 177.300 -0.057 0.000 1.148 42 P CA 1.293 64.372 63.100 -0.034 0.000 0.822 42 P CB -0.100 31.582 31.700 -0.030 0.000 0.784 43 N N -1.069 117.567 118.700 -0.107 0.000 2.280 43 N HA -0.016 4.756 4.740 0.052 0.000 0.192 43 N C -0.075 175.362 175.510 -0.121 0.000 1.109 43 N CA 0.320 53.310 53.050 -0.099 0.000 0.855 43 N CB -0.472 37.956 38.487 -0.098 0.000 0.974 43 N HN 0.068 nan 8.380 nan 0.000 0.482 44 D N 1.218 121.507 120.400 -0.185 0.000 2.697 44 D HA -0.213 4.459 4.640 0.052 0.000 0.235 44 D C -0.543 175.653 176.300 -0.174 0.000 1.167 44 D CA 0.988 54.899 54.000 -0.149 0.000 0.656 44 D CB -1.133 39.703 40.800 0.059 0.000 1.025 44 D HN 0.242 nan 8.370 nan 0.000 0.419 45 K N 0.925 121.080 120.400 -0.409 0.000 2.397 45 K HA 0.504 4.856 4.320 0.052 0.000 0.253 45 K C -0.021 176.482 176.600 -0.161 0.000 0.932 45 K CA -0.979 55.196 56.287 -0.188 0.000 0.795 45 K CB 0.916 33.338 32.500 -0.130 0.000 1.159 45 K HN 0.172 nan 8.250 nan 0.000 0.424 46 I N 4.416 125.035 120.570 0.081 0.000 2.471 46 I HA 0.170 4.372 4.170 0.052 0.000 0.286 46 I C 0.411 176.568 176.117 0.066 0.000 1.079 46 I CA -0.274 61.123 61.300 0.162 0.000 1.398 46 I CB 0.578 38.681 38.000 0.172 0.000 1.403 46 I HN 0.294 nan 8.210 nan 0.000 0.530 47 R N 6.612 127.151 120.500 0.065 0.000 2.575 47 R HA 0.191 4.563 4.340 0.052 0.000 0.281 47 R C 0.515 176.855 176.300 0.068 0.000 1.272 47 R CA -0.211 55.914 56.100 0.042 0.000 1.417 47 R CB 0.506 30.814 30.300 0.014 0.000 1.121 47 R HN 0.653 nan 8.270 nan 0.000 0.583 48 E N 0.797 121.032 120.200 0.058 0.000 2.338 48 E HA -0.165 4.216 4.350 0.052 0.000 0.197 48 E C 0.720 177.355 176.600 0.059 0.000 1.007 48 E CA 1.059 57.492 56.400 0.057 0.000 0.849 48 E CB 0.339 30.062 29.700 0.037 0.000 0.774 48 E HN 0.515 nan 8.360 nan 0.000 0.506 49 D N 0.774 121.206 120.400 0.053 0.000 2.317 49 D HA -0.098 4.573 4.640 0.052 0.000 0.211 49 D C 0.817 177.175 176.300 0.096 0.000 0.966 49 D CA 0.420 54.453 54.000 0.055 0.000 0.876 49 D CB 0.054 40.872 40.800 0.031 0.000 0.927 49 D HN 0.192 nan 8.370 nan 0.000 0.519 50 I N 1.593 122.235 120.570 0.120 0.000 2.347 50 I HA 0.191 4.393 4.170 0.052 0.000 0.283 50 I C -0.128 176.201 176.117 0.353 0.000 1.058 50 I CA -0.417 61.007 61.300 0.207 0.000 1.202 50 I CB 0.885 38.940 38.000 0.093 0.000 1.386 50 I HN -0.023 nan 8.210 nan 0.000 0.475 51 S N 5.732 121.696 115.700 0.440 0.000 2.596 51 S HA 0.712 5.213 4.470 0.052 0.000 0.270 51 S C -1.316 173.228 174.600 -0.095 0.000 1.155 51 S CA -0.730 57.600 58.200 0.217 0.000 0.827 51 S CB 2.528 65.772 63.200 0.075 0.000 1.130 51 S HN 0.345 nan 8.310 nan 0.000 0.467 52 F N 1.982 121.587 119.950 -0.574 0.000 2.557 52 F HA 0.721 5.279 4.527 0.052 0.000 0.316 52 F C -1.063 174.446 175.800 -0.485 0.000 1.141 52 F CA -0.345 57.144 58.000 -0.851 0.000 0.922 52 F CB 1.967 40.062 39.000 -1.509 0.000 1.194 52 F HN 0.770 nan 8.300 nan 0.000 0.443 53 N N 5.125 123.338 118.700 -0.812 0.000 2.653 53 N HA 0.240 5.011 4.740 0.052 0.000 0.261 53 N C -1.928 173.198 175.510 -0.640 0.000 1.216 53 N CA -0.407 52.324 53.050 -0.531 0.000 0.784 53 N CB 0.743 39.020 38.487 -0.350 0.000 1.327 53 N HN 0.408 nan 8.380 nan 0.000 0.539 54 K N 2.047 122.107 120.400 -0.567 0.000 2.316 54 K HA 0.372 4.723 4.320 0.052 0.000 0.251 54 K C -0.615 175.886 176.600 -0.166 0.000 0.934 54 K CA -0.526 55.534 56.287 -0.377 0.000 0.802 54 K CB 1.462 33.777 32.500 -0.309 0.000 1.171 54 K HN 0.273 nan 8.250 nan 0.000 0.426 55 Y N 0.089 120.406 120.300 0.027 0.000 2.314 55 Y HA 0.275 4.857 4.550 0.053 0.000 0.334 55 Y C 0.605 176.586 175.900 0.135 0.000 1.266 55 Y CA -0.403 57.751 58.100 0.090 0.000 1.391 55 Y CB 0.907 39.401 38.460 0.056 0.000 1.306 55 Y HN 0.088 nan 8.280 nan 0.000 0.558 56 V N 2.098 122.229 119.914 0.363 0.000 2.686 56 V HA 0.283 4.435 4.120 0.052 0.000 0.306 56 V C -0.601 175.625 176.094 0.220 0.000 1.065 56 V CA -1.715 60.761 62.300 0.292 0.000 0.894 56 V CB 1.865 33.907 31.823 0.365 0.000 1.004 56 V HN 0.581 nan 8.190 nan 0.000 0.424 57 K N 6.344 126.850 120.400 0.177 0.000 2.316 57 K HA 0.412 4.764 4.320 0.052 0.000 0.289 57 K C -2.410 174.265 176.600 0.126 0.000 1.070 57 K CA -1.512 54.851 56.287 0.127 0.000 0.928 57 K CB 1.161 33.721 32.500 0.100 0.000 1.039 57 K HN 0.400 nan 8.250 nan 0.000 0.480 58 P HA -0.026 nan 4.420 nan 0.000 0.276 58 P C 0.323 177.666 177.300 0.070 0.000 1.244 58 P CA -0.396 62.758 63.100 0.090 0.000 0.801 58 P CB 1.231 32.985 31.700 0.090 0.000 1.006 59 V N -1.127 118.820 119.914 0.054 0.000 3.570 59 V HA 0.065 4.217 4.120 0.052 0.000 0.257 59 V C 1.612 177.721 176.094 0.026 0.000 1.272 59 V CA 0.519 62.842 62.300 0.039 0.000 1.079 59 V CB -0.716 31.127 31.823 0.034 0.000 0.829 59 V HN 0.133 nan 8.190 nan 0.000 0.454 60 L N 1.657 122.893 121.223 0.021 0.000 2.127 60 L HA 0.338 4.709 4.340 0.052 0.000 0.203 60 L C 0.682 177.564 176.870 0.020 0.000 1.080 60 L CA 1.324 56.171 54.840 0.010 0.000 0.768 60 L CB -1.007 41.049 42.059 -0.005 0.000 0.924 60 L HN 0.503 nan 8.230 nan 0.000 0.444 61 N N -1.244 117.479 118.700 0.039 0.000 2.746 61 N HA 0.247 5.018 4.740 0.052 0.000 0.250 61 N C 0.578 176.136 175.510 0.080 0.000 1.146 61 N CA -0.161 52.927 53.050 0.065 0.000 0.828 61 N CB 0.974 39.519 38.487 0.097 0.000 1.158 61 N HN -0.098 nan 8.380 nan 0.000 0.519 62 R N -0.277 120.258 120.500 0.059 0.000 2.189 62 R HA 0.061 4.433 4.340 0.052 0.000 0.218 62 R C -0.045 176.285 176.300 0.051 0.000 1.074 62 R CA 0.881 57.012 56.100 0.053 0.000 0.991 62 R CB 0.231 30.554 30.300 0.040 0.000 0.883 62 R HN 0.315 nan 8.270 nan 0.000 0.457 63 T N 1.318 115.904 114.554 0.054 0.000 2.758 63 T HA 0.252 4.633 4.350 0.052 0.000 0.285 63 T C -0.712 174.024 174.700 0.060 0.000 0.981 63 T CA -0.664 61.463 62.100 0.046 0.000 0.965 63 T CB 1.553 70.443 68.868 0.037 0.000 0.927 63 T HN -0.151 nan 8.240 nan 0.000 0.448 64 L N 3.504 124.755 121.223 0.047 0.000 2.410 64 L HA 0.217 4.589 4.340 0.052 0.000 0.273 64 L C 1.234 178.126 176.870 0.036 0.000 1.144 64 L CA 0.423 55.291 54.840 0.048 0.000 0.863 64 L CB 0.109 42.188 42.059 0.033 0.000 1.140 64 L HN 0.659 nan 8.230 nan 0.000 0.463 65 T N 4.059 118.633 114.554 0.033 0.000 2.937 65 T HA -0.038 4.344 4.350 0.052 0.000 0.316 65 T C 1.418 176.119 174.700 0.002 0.000 1.079 65 T CA -0.041 62.066 62.100 0.011 0.000 1.131 65 T CB 0.490 69.344 68.868 -0.024 0.000 1.000 65 T HN 0.569 nan 8.240 nan 0.000 0.549 66 K N 2.482 122.882 120.400 0.001 0.000 2.057 66 K HA -0.175 4.176 4.320 0.052 0.000 0.207 66 K C 1.977 178.581 176.600 0.006 0.000 1.049 66 K CA 2.065 58.355 56.287 0.005 0.000 0.931 66 K CB -0.239 32.263 32.500 0.003 0.000 0.714 66 K HN 0.748 nan 8.250 nan 0.000 0.440 67 N N 0.339 119.032 118.700 -0.012 0.000 2.223 67 N HA -0.190 4.581 4.740 0.052 0.000 0.185 67 N C 2.086 177.601 175.510 0.008 0.000 1.016 67 N CA 1.498 54.540 53.050 -0.014 0.000 0.863 67 N CB -0.967 37.487 38.487 -0.056 0.000 0.983 67 N HN 0.197 nan 8.380 nan 0.000 0.429 68 C N -0.231 119.059 119.300 -0.017 0.000 2.432 68 C HA 0.004 4.496 4.460 0.052 0.000 0.277 68 C C 2.725 177.768 174.990 0.088 0.000 1.249 68 C CA 1.038 60.066 59.018 0.017 0.000 1.725 68 C CB -1.275 26.452 27.740 -0.022 0.000 2.028 68 C HN 0.495 nan 8.230 nan 0.000 0.477 69 V N 1.264 121.212 119.914 0.056 0.000 2.427 69 V HA -0.089 4.063 4.120 0.052 0.000 0.248 69 V C 2.062 178.194 176.094 0.062 0.000 1.051 69 V CA 2.877 65.210 62.300 0.054 0.000 1.048 69 V CB -0.861 30.978 31.823 0.027 0.000 0.666 69 V HN 0.498 nan 8.190 nan 0.000 0.456 70 D N -0.188 120.252 120.400 0.066 0.000 2.117 70 D HA -0.148 4.523 4.640 0.052 0.000 0.197 70 D C 1.771 178.135 176.300 0.106 0.000 0.987 70 D CA 1.886 55.928 54.000 0.070 0.000 0.829 70 D CB -0.353 40.483 40.800 0.061 0.000 0.961 70 D HN 0.615 nan 8.370 nan 0.000 0.460 71 F N 1.355 121.292 119.950 -0.022 0.000 2.074 71 F HA -0.164 4.394 4.527 0.052 0.000 0.293 71 F C 2.505 178.319 175.800 0.024 0.000 1.116 71 F CA 2.107 60.084 58.000 -0.037 0.000 1.212 71 F CB -0.559 38.362 39.000 -0.131 0.000 0.998 71 F HN -0.015 nan 8.300 nan 0.000 0.471 72 T N -2.830 111.778 114.554 0.092 0.000 3.014 72 T HA 0.231 4.612 4.350 0.052 0.000 0.263 72 T C 1.854 176.576 174.700 0.037 0.000 1.078 72 T CA 0.786 62.913 62.100 0.045 0.000 1.135 72 T CB -0.470 68.488 68.868 0.150 0.000 0.895 72 T HN 0.733 nan 8.240 nan 0.000 0.480 73 G N 1.490 110.314 108.800 0.040 0.000 2.184 73 G HA2 -0.228 3.763 3.960 0.052 0.000 0.264 73 G HA3 -0.228 3.763 3.960 0.052 0.000 0.264 73 G C 0.061 174.989 174.900 0.047 0.000 0.975 73 G CA 0.154 45.274 45.100 0.033 0.000 0.642 73 G HN 0.681 nan 8.290 nan 0.000 0.536 74 I N 3.434 124.044 120.570 0.067 0.000 2.452 74 I HA 0.303 4.504 4.170 0.052 0.000 0.287 74 I C -1.323 174.784 176.117 -0.018 0.000 1.079 74 I CA -1.904 59.423 61.300 0.045 0.000 1.387 74 I CB 0.991 39.049 38.000 0.097 0.000 1.404 74 I HN -0.027 nan 8.210 nan 0.000 0.522 75 P HA 0.137 nan 4.420 nan 0.000 0.284 75 P C -0.057 177.183 177.300 -0.100 0.000 1.258 75 P CA -0.525 62.535 63.100 -0.066 0.000 0.824 75 P CB 1.289 32.952 31.700 -0.061 0.000 1.038 76 Q N 2.568 122.332 119.800 -0.059 0.000 2.112 76 Q HA -0.232 4.140 4.340 0.052 0.000 0.206 76 Q C 2.320 178.275 176.000 -0.075 0.000 0.987 76 Q CA 2.360 58.132 55.803 -0.052 0.000 0.858 76 Q CB -0.551 28.172 28.738 -0.024 0.000 0.905 76 Q HN 0.482 nan 8.270 nan 0.000 0.420 77 R N -0.993 119.461 120.500 -0.077 0.000 2.103 77 R HA -0.108 4.264 4.340 0.052 0.000 0.242 77 R C 2.129 178.355 176.300 -0.124 0.000 1.142 77 R CA 1.839 57.892 56.100 -0.077 0.000 0.960 77 R CB -0.850 29.415 30.300 -0.059 0.000 0.858 77 R HN 0.074 nan 8.270 nan 0.000 0.439 78 S N 1.281 116.839 115.700 -0.237 0.000 2.423 78 S HA -0.041 4.461 4.470 0.052 0.000 0.231 78 S C 1.971 176.354 174.600 -0.362 0.000 1.014 78 S CA 1.428 59.363 58.200 -0.442 0.000 0.965 78 S CB -0.268 62.326 63.200 -1.010 0.000 0.785 78 S HN 0.608 nan 8.310 nan 0.000 0.495 79 I N -1.256 119.183 120.570 -0.219 0.000 3.228 79 I HA 0.157 4.359 4.170 0.052 0.000 0.279 79 I C 1.108 177.221 176.117 -0.007 0.000 1.221 79 I CA 0.633 61.896 61.300 -0.063 0.000 1.458 79 I CB -0.146 37.848 38.000 -0.010 0.000 1.105 79 I HN -0.143 nan 8.210 nan 0.000 0.445 80 D N 1.922 122.308 120.400 -0.025 0.000 2.219 80 D HA -0.124 4.547 4.640 0.052 0.000 0.205 80 D C 2.187 178.493 176.300 0.010 0.000 0.970 80 D CA 2.075 56.074 54.000 -0.001 0.000 0.851 80 D CB -0.111 40.685 40.800 -0.008 0.000 0.943 80 D HN 0.576 nan 8.370 nan 0.000 0.488 81 T N -2.369 112.186 114.554 0.003 0.000 3.107 81 T HA 0.490 4.872 4.350 0.052 0.000 0.249 81 T C 0.758 175.487 174.700 0.048 0.000 1.096 81 T CA -0.237 61.876 62.100 0.021 0.000 1.012 81 T CB 0.251 69.127 68.868 0.014 0.000 0.977 81 T HN 0.047 nan 8.240 nan 0.000 0.527 82 A N 1.294 124.153 122.820 0.064 0.000 2.271 82 A HA 0.576 4.927 4.320 0.052 0.000 0.288 82 A C -0.142 177.502 177.584 0.100 0.000 1.094 82 A CA -0.748 51.353 52.037 0.107 0.000 0.828 82 A CB 0.362 19.458 19.000 0.160 0.000 1.091 82 A HN 0.344 nan 8.150 nan 0.000 0.493 83 D N 0.566 121.033 120.400 0.112 0.000 2.312 83 D HA 0.417 5.088 4.640 0.052 0.000 0.248 83 D C 0.765 177.149 176.300 0.139 0.000 1.086 83 D CA 0.335 54.400 54.000 0.109 0.000 0.948 83 D CB 1.028 41.888 40.800 0.100 0.000 1.162 83 D HN 0.674 nan 8.370 nan 0.000 0.446 84 T N -1.654 112.979 114.554 0.132 0.000 2.766 84 T HA 0.046 4.428 4.350 0.052 0.000 0.295 84 T C 1.272 176.101 174.700 0.215 0.000 1.024 84 T CA -0.579 61.620 62.100 0.165 0.000 1.018 84 T CB 0.345 69.294 68.868 0.135 0.000 1.002 84 T HN 0.278 nan 8.240 nan 0.000 0.532 85 F N 1.993 122.015 119.950 0.119 0.000 2.126 85 F HA -0.128 4.430 4.527 0.052 0.000 0.299 85 F C 2.256 178.183 175.800 0.212 0.000 1.096 85 F CA 2.309 60.402 58.000 0.155 0.000 1.255 85 F CB -0.476 38.562 39.000 0.064 0.000 0.997 85 F HN 0.788 nan 8.300 nan 0.000 0.479 86 D N -0.132 120.380 120.400 0.188 0.000 2.149 86 D HA -0.175 4.496 4.640 0.052 0.000 0.198 86 D C 2.167 178.531 176.300 0.106 0.000 0.990 86 D CA 1.699 55.782 54.000 0.138 0.000 0.839 86 D CB -1.211 39.679 40.800 0.149 0.000 0.948 86 D HN 0.313 nan 8.370 nan 0.000 0.460 87 V N 0.628 120.600 119.914 0.098 0.000 2.323 87 V HA -0.172 3.980 4.120 0.052 0.000 0.244 87 V C 2.901 179.056 176.094 0.101 0.000 1.041 87 V CA 1.108 63.466 62.300 0.096 0.000 1.025 87 V CB -0.251 31.627 31.823 0.092 0.000 0.656 87 V HN 0.109 nan 8.190 nan 0.000 0.451 88 V N -0.892 119.078 119.914 0.093 0.000 2.358 88 V HA -0.276 3.875 4.120 0.052 0.000 0.246 88 V C 2.229 178.429 176.094 0.177 0.000 1.047 88 V CA 2.259 64.651 62.300 0.155 0.000 1.035 88 V CB -0.773 31.175 31.823 0.208 0.000 0.658 88 V HN 0.657 nan 8.190 nan 0.000 0.452 89 Y N 1.644 121.850 120.300 -0.157 0.000 2.224 89 Y HA -0.259 4.322 4.550 0.052 0.000 0.289 89 Y C 2.536 178.547 175.900 0.185 0.000 1.146 89 Y CA 2.160 60.253 58.100 -0.012 0.000 1.182 89 Y CB -0.132 38.134 38.460 -0.323 0.000 0.983 89 Y HN 0.420 nan 8.280 nan 0.000 0.524 90 E N 0.238 120.507 120.200 0.115 0.000 2.110 90 E HA -0.233 4.148 4.350 0.052 0.000 0.193 90 E C 1.991 178.602 176.600 0.018 0.000 0.988 90 E CA 1.947 58.378 56.400 0.051 0.000 0.804 90 E CB -0.361 29.398 29.700 0.097 0.000 0.745 90 E HN 0.651 nan 8.360 nan 0.000 0.458 91 Q N -0.862 118.994 119.800 0.095 0.000 2.084 91 Q HA -0.124 4.248 4.340 0.052 0.000 0.202 91 Q C 2.048 178.117 176.000 0.114 0.000 0.978 91 Q CA 1.536 57.434 55.803 0.158 0.000 0.844 91 Q CB -0.376 28.517 28.738 0.258 0.000 0.898 91 Q HN 0.446 nan 8.270 nan 0.000 0.426 92 F N 1.600 121.390 119.950 -0.266 0.000 2.102 92 F HA -0.222 4.335 4.527 0.051 0.000 0.298 92 F C 2.082 177.677 175.800 -0.342 0.000 1.105 92 F CA 1.640 59.170 58.000 -0.784 0.000 1.239 92 F CB -0.218 38.188 39.000 -0.990 0.000 0.991 92 F HN -0.012 nan 8.300 nan 0.000 0.474 93 Q N -0.318 119.078 119.800 -0.673 0.000 2.135 93 Q HA -0.272 4.100 4.340 0.052 0.000 0.204 93 Q C 2.249 178.034 176.000 -0.359 0.000 0.981 93 Q CA 1.878 57.315 55.803 -0.610 0.000 0.856 93 Q CB -0.271 28.267 28.738 -0.334 0.000 0.902 93 Q HN 0.442 nan 8.270 nan 0.000 0.425 94 Q N -0.430 119.256 119.800 -0.190 0.000 2.049 94 Q HA -0.161 4.210 4.340 0.052 0.000 0.198 94 Q C 1.388 177.348 176.000 -0.067 0.000 0.971 94 Q CA 1.440 57.192 55.803 -0.086 0.000 0.833 94 Q CB -0.425 28.313 28.738 -0.000 0.000 0.896 94 Q HN 0.520 nan 8.270 nan 0.000 0.434 95 W N 0.065 121.228 121.300 -0.229 0.000 2.338 95 W HA -0.169 4.521 4.660 0.050 0.000 0.304 95 W C 1.418 177.756 176.519 -0.301 0.000 1.212 95 W CA 1.275 58.507 57.345 -0.190 0.000 1.264 95 W CB -0.294 29.116 29.460 -0.084 0.000 1.142 95 W HN 0.166 nan 8.180 nan 0.000 0.512 96 L N 0.352 121.324 121.223 -0.419 0.000 2.012 96 L HA -0.281 4.090 4.340 0.052 0.000 0.210 96 L C 2.426 178.955 176.870 -0.569 0.000 1.073 96 L CA 1.991 56.420 54.840 -0.685 0.000 0.748 96 L CB -0.869 40.752 42.059 -0.730 0.000 0.891 96 L HN 0.068 nan 8.230 nan 0.000 0.431 97 I N -0.271 120.070 120.570 -0.382 0.000 2.208 97 I HA -0.271 3.930 4.170 0.052 0.000 0.245 97 I C 2.018 177.969 176.117 -0.276 0.000 1.097 97 I CA 1.745 62.884 61.300 -0.269 0.000 1.363 97 I CB -0.477 37.422 38.000 -0.168 0.000 1.051 97 I HN 0.376 nan 8.210 nan 0.000 0.413 98 T N -0.937 113.438 114.554 -0.298 0.000 3.565 98 T HA 0.177 4.558 4.350 0.052 0.000 0.248 98 T C 0.889 175.362 174.700 -0.379 0.000 1.033 98 T CA 0.355 62.290 62.100 -0.274 0.000 0.952 98 T CB -0.550 68.199 68.868 -0.198 0.000 1.072 98 T HN 0.325 nan 8.240 nan 0.000 0.609 99 L N -0.976 119.982 121.223 -0.441 0.000 3.174 99 L HA 0.407 4.778 4.340 0.052 0.000 0.283 99 L C 1.705 178.368 176.870 -0.344 0.000 1.187 99 L CA -0.149 54.415 54.840 -0.461 0.000 1.018 99 L CB -0.004 41.635 42.059 -0.701 0.000 1.433 99 L HN 0.452 nan 8.230 nan 0.000 0.593 100 G N 2.600 111.224 108.800 -0.294 0.000 2.341 100 G HA2 -0.241 3.750 3.960 0.052 0.000 0.292 100 G HA3 -0.241 3.750 3.960 0.052 0.000 0.292 100 G C 0.315 175.105 174.900 -0.183 0.000 1.021 100 G CA 0.452 45.431 45.100 -0.202 0.000 0.905 100 G HN 0.243 nan 8.290 nan 0.000 0.508 101 L N -1.933 119.138 121.223 -0.253 0.000 2.418 101 L HA 0.676 5.048 4.340 0.052 0.000 0.265 101 L C 0.224 177.077 176.870 -0.029 0.000 1.143 101 L CA -0.696 54.040 54.840 -0.173 0.000 0.809 101 L CB 0.446 42.302 42.059 -0.339 0.000 1.124 101 L HN 0.001 nan 8.230 nan 0.000 0.456 102 E N 1.283 121.519 120.200 0.059 0.000 2.229 102 E HA 0.212 4.594 4.350 0.052 0.000 0.283 102 E C -0.357 176.309 176.600 0.111 0.000 1.030 102 E CA -0.425 56.016 56.400 0.068 0.000 0.836 102 E CB 0.953 30.674 29.700 0.035 0.000 1.068 102 E HN 0.484 nan 8.360 nan 0.000 0.401 103 E N 0.729 120.965 120.200 0.059 0.000 2.820 103 E HA 0.011 4.392 4.350 0.052 0.000 0.251 103 E C 0.844 177.203 176.600 -0.402 0.000 0.944 103 E CA 1.039 57.362 56.400 -0.128 0.000 0.955 103 E CB 0.093 29.778 29.700 -0.025 0.000 0.904 103 E HN 0.829 nan 8.360 nan 0.000 0.513 104 G N 3.598 111.888 108.800 -0.850 0.000 2.159 104 G HA2 -0.274 3.718 3.960 0.052 0.000 0.256 104 G HA3 -0.274 3.718 3.960 0.052 0.000 0.256 104 G C 0.691 175.587 174.900 -0.006 0.000 0.977 104 G CA 0.145 44.908 45.100 -0.561 0.000 0.652 104 G HN 0.431 nan 8.290 nan 0.000 0.531 105 K N -0.593 119.848 120.400 0.068 0.000 2.413 105 K HA 0.364 4.716 4.320 0.052 0.000 0.204 105 K C 0.292 177.165 176.600 0.455 0.000 1.041 105 K CA 0.148 56.596 56.287 0.269 0.000 1.082 105 K CB 0.271 32.860 32.500 0.148 0.000 0.871 105 K HN 0.686 nan 8.250 nan 0.000 0.535 106 F N -0.835 119.216 119.950 0.169 0.000 2.588 106 F HA 0.828 5.385 4.527 0.051 0.000 0.314 106 F C -0.975 174.639 175.800 -0.310 0.000 1.069 106 F CA -1.739 56.231 58.000 -0.050 0.000 0.931 106 F CB 1.313 40.211 39.000 -0.170 0.000 1.260 106 F HN -0.165 nan 8.300 nan 0.000 0.465 107 A N 1.992 124.457 122.820 -0.592 0.000 2.498 107 A HA 0.777 5.128 4.320 0.052 0.000 0.298 107 A C -1.865 175.565 177.584 -0.257 0.000 1.075 107 A CA -0.710 50.948 52.037 -0.633 0.000 0.714 107 A CB 0.891 19.109 19.000 -1.304 0.000 1.299 107 A HN 0.688 nan 8.150 nan 0.000 0.407 108 F N 0.600 120.624 119.950 0.122 0.000 2.375 108 F HA 0.517 5.075 4.527 0.053 0.000 0.333 108 F C 0.376 176.260 175.800 0.140 0.000 1.104 108 F CA 0.022 58.147 58.000 0.208 0.000 1.149 108 F CB 1.758 40.952 39.000 0.323 0.000 1.190 108 F HN 0.249 nan 8.300 nan 0.000 0.533 109 V N 2.553 122.643 119.914 0.293 0.000 2.487 109 V HA 0.487 4.639 4.120 0.052 0.000 0.298 109 V C -0.570 175.624 176.094 0.167 0.000 1.028 109 V CA -0.749 61.665 62.300 0.190 0.000 0.860 109 V CB 1.468 33.346 31.823 0.092 0.000 0.991 109 V HN 0.886 nan 8.190 nan 0.000 0.427 110 C N 2.570 121.967 119.300 0.162 0.000 2.971 110 C HA 0.451 4.943 4.460 0.052 0.000 0.310 110 C C 1.144 176.202 174.990 0.114 0.000 1.285 110 C CA -0.571 58.503 59.018 0.093 0.000 1.593 110 C CB 2.158 29.919 27.740 0.033 0.000 2.076 110 C HN 0.959 nan 8.230 nan 0.000 0.472 111 D N 0.197 120.643 120.400 0.077 0.000 2.355 111 D HA 0.047 4.719 4.640 0.052 0.000 0.218 111 D C 0.538 176.902 176.300 0.106 0.000 1.004 111 D CA 0.781 54.833 54.000 0.087 0.000 0.880 111 D CB 0.155 40.976 40.800 0.035 0.000 0.911 111 D HN 0.682 nan 8.370 nan 0.000 0.528 112 S N -0.740 115.033 115.700 0.120 0.000 2.694 112 S HA 0.275 4.776 4.470 0.052 0.000 0.273 112 S C 0.538 175.257 174.600 0.198 0.000 1.180 112 S CA -0.681 57.605 58.200 0.143 0.000 0.864 112 S CB 0.975 64.215 63.200 0.066 0.000 1.198 112 S HN 0.134 nan 8.310 nan 0.000 0.499 113 R N 0.345 120.975 120.500 0.216 0.000 2.307 113 R HA 0.145 4.517 4.340 0.052 0.000 0.199 113 R C 1.264 177.741 176.300 0.296 0.000 1.000 113 R CA 0.575 56.847 56.100 0.287 0.000 1.023 113 R CB -0.377 30.030 30.300 0.178 0.000 0.908 113 R HN 0.490 nan 8.270 nan 0.000 0.473 114 Q N 1.573 121.505 119.800 0.219 0.000 2.084 114 Q HA -0.139 4.233 4.340 0.052 0.000 0.202 114 Q C 1.348 177.370 176.000 0.037 0.000 0.978 114 Q CA 1.604 57.514 55.803 0.178 0.000 0.844 114 Q CB -0.237 28.584 28.738 0.139 0.000 0.898 114 Q HN 0.544 nan 8.270 nan 0.000 0.426 115 D N 0.111 120.509 120.400 -0.003 0.000 2.117 115 D HA -0.081 4.591 4.640 0.052 0.000 0.197 115 D C 2.057 178.288 176.300 -0.115 0.000 0.987 115 D CA 0.946 54.938 54.000 -0.014 0.000 0.829 115 D CB 0.256 40.990 40.800 -0.110 0.000 0.961 115 D HN 0.220 nan 8.370 nan 0.000 0.460 116 L N -1.153 119.899 121.223 -0.285 0.000 2.362 116 L HA 0.064 4.435 4.340 0.052 0.000 0.204 116 L C 2.347 179.130 176.870 -0.144 0.000 1.060 116 L CA -0.067 54.541 54.840 -0.388 0.000 0.827 116 L CB -0.248 41.370 42.059 -0.736 0.000 1.027 116 L HN 0.106 nan 8.230 nan 0.000 0.474 117 W N 1.657 122.855 121.300 -0.170 0.000 2.381 117 W HA -0.162 4.530 4.660 0.053 0.000 0.301 117 W C 2.641 179.133 176.519 -0.044 0.000 1.205 117 W CA 1.665 58.999 57.345 -0.018 0.000 1.285 117 W CB 0.029 29.535 29.460 0.077 0.000 1.133 117 W HN -0.081 nan 8.180 nan 0.000 0.521 118 R N -0.433 119.742 120.500 -0.541 0.000 2.084 118 R HA 0.103 4.474 4.340 0.052 0.000 0.209 118 R C 2.309 178.315 176.300 -0.490 0.000 1.173 118 R CA 1.265 56.827 56.100 -0.898 0.000 1.053 118 R CB -0.638 29.018 30.300 -1.073 0.000 0.948 118 R HN 0.208 nan 8.270 nan 0.000 0.460 119 I N 1.264 121.612 120.570 -0.370 0.000 2.133 119 I HA -0.166 4.035 4.170 0.052 0.000 0.238 119 I C 2.621 178.463 176.117 -0.459 0.000 1.074 119 I CA 1.397 62.479 61.300 -0.364 0.000 1.342 119 I CB -0.380 37.441 38.000 -0.299 0.000 1.053 119 I HN 0.306 nan 8.210 nan 0.000 0.404 120 A N 0.042 122.578 122.820 -0.474 0.000 1.883 120 A HA -0.316 4.035 4.320 0.052 0.000 0.217 120 A C 2.318 179.726 177.584 -0.292 0.000 1.186 120 A CA 2.118 53.864 52.037 -0.484 0.000 0.624 120 A CB -0.887 17.880 19.000 -0.389 0.000 0.822 120 A HN 0.523 nan 8.150 nan 0.000 0.444 121 Q N -2.078 117.603 119.800 -0.199 0.000 2.061 121 Q HA -0.250 4.122 4.340 0.052 0.000 0.204 121 Q C 2.002 177.955 176.000 -0.079 0.000 0.984 121 Q CA 2.240 57.978 55.803 -0.109 0.000 0.846 121 Q CB -0.336 28.333 28.738 -0.116 0.000 0.902 121 Q HN 0.776 nan 8.270 nan 0.000 0.421 122 Y N 0.642 120.817 120.300 -0.207 0.000 2.163 122 Y HA -0.245 4.336 4.550 0.052 0.000 0.288 122 Y C 2.378 178.165 175.900 -0.189 0.000 1.136 122 Y CA 1.992 60.030 58.100 -0.103 0.000 1.147 122 Y CB -0.191 38.222 38.460 -0.079 0.000 0.987 122 Y HN 0.219 nan 8.280 nan 0.000 0.509 123 Q N 0.278 119.900 119.800 -0.296 0.000 2.181 123 Q HA -0.208 4.163 4.340 0.052 0.000 0.205 123 Q C 1.984 177.674 176.000 -0.516 0.000 0.980 123 Q CA 2.221 57.703 55.803 -0.535 0.000 0.862 123 Q CB -0.364 27.820 28.738 -0.923 0.000 0.905 123 Q HN 0.610 nan 8.270 nan 0.000 0.429 124 M N -0.712 118.652 119.600 -0.393 0.000 2.349 124 M HA -0.066 4.446 4.480 0.052 0.000 0.266 124 M C 1.858 178.034 176.300 -0.206 0.000 1.076 124 M CA 1.125 56.276 55.300 -0.248 0.000 1.126 124 M CB -0.003 32.498 32.600 -0.165 0.000 1.392 124 M HN 0.029 nan 8.290 nan 0.000 0.440 125 K N 1.496 121.745 120.400 -0.252 0.000 2.002 125 K HA -0.095 4.256 4.320 0.052 0.000 0.209 125 K C 1.555 177.959 176.600 -0.327 0.000 1.048 125 K CA 1.653 57.762 56.287 -0.298 0.000 0.930 125 K CB -0.630 31.640 32.500 -0.384 0.000 0.714 125 K HN 0.266 nan 8.250 nan 0.000 0.438 126 L N 0.288 121.270 121.223 -0.402 0.000 2.043 126 L HA -0.193 4.178 4.340 0.052 0.000 0.212 126 L C 1.948 178.711 176.870 -0.177 0.000 1.075 126 L CA 1.730 56.384 54.840 -0.312 0.000 0.752 126 L CB -0.420 41.446 42.059 -0.321 0.000 0.891 126 L HN 0.150 nan 8.230 nan 0.000 0.432 127 S N -0.875 114.742 115.700 -0.137 0.000 2.575 127 S HA 0.007 4.509 4.470 0.052 0.000 0.215 127 S C 0.619 175.207 174.600 -0.020 0.000 0.966 127 S CA 0.046 58.236 58.200 -0.017 0.000 0.911 127 S CB -0.226 63.052 63.200 0.130 0.000 0.780 127 S HN 0.513 nan 8.310 nan 0.000 0.514 128 N N 1.100 119.754 118.700 -0.076 0.000 2.738 128 N HA -0.176 4.596 4.740 0.052 0.000 0.249 128 N C -0.994 174.499 175.510 -0.029 0.000 1.047 128 N CA 0.419 53.432 53.050 -0.062 0.000 0.707 128 N CB -1.745 36.715 38.487 -0.046 0.000 0.937 128 N HN 0.486 nan 8.380 nan 0.000 0.545 129 I N 0.213 120.758 120.570 -0.042 0.000 2.474 129 I HA 0.210 4.412 4.170 0.052 0.000 0.294 129 I C 0.797 176.888 176.117 -0.042 0.000 1.005 129 I CA -0.822 60.461 61.300 -0.029 0.000 1.113 129 I CB 1.765 39.721 38.000 -0.073 0.000 1.289 129 I HN 0.163 nan 8.210 nan 0.000 0.436 130 Q N 5.408 125.200 119.800 -0.012 0.000 2.311 130 Q HA 0.173 4.545 4.340 0.052 0.000 0.272 130 Q C -0.392 175.593 176.000 -0.024 0.000 1.012 130 Q CA -0.501 55.295 55.803 -0.012 0.000 0.891 130 Q CB 0.794 29.535 28.738 0.004 0.000 1.201 130 Q HN 0.460 nan 8.270 nan 0.000 0.391 131 M N 6.856 126.446 119.600 -0.018 0.000 2.390 131 M HA 0.096 4.607 4.480 0.052 0.000 0.353 131 M C -2.028 174.231 176.300 -0.068 0.000 1.623 131 M CA -1.192 54.109 55.300 0.001 0.000 1.065 131 M CB -0.058 32.566 32.600 0.040 0.000 2.025 131 M HN 0.486 nan 8.290 nan 0.000 0.461 132 P HA 0.185 nan 4.420 nan 0.000 0.276 132 P C 0.114 177.155 177.300 -0.432 0.000 1.244 132 P CA -0.184 62.643 63.100 -0.456 0.000 0.801 132 P CB 0.519 31.593 31.700 -1.044 0.000 1.006 133 A N 2.313 124.897 122.820 -0.394 0.000 1.978 133 A HA -0.183 4.169 4.320 0.052 0.000 0.220 133 A C 1.783 179.283 177.584 -0.139 0.000 1.170 133 A CA 1.518 53.358 52.037 -0.328 0.000 0.636 133 A CB -1.688 16.981 19.000 -0.552 0.000 0.810 133 A HN 0.675 nan 8.150 nan 0.000 0.448 134 F N -4.049 116.039 119.950 0.230 0.000 2.699 134 F HA 0.182 4.740 4.527 0.052 0.000 0.298 134 F C 1.297 177.448 175.800 0.585 0.000 1.154 134 F CA -0.018 58.252 58.000 0.451 0.000 1.457 134 F CB -0.330 38.987 39.000 0.528 0.000 1.106 134 F HN 0.078 nan 8.300 nan 0.000 0.585 135 F N 1.143 121.281 119.950 0.312 0.000 2.746 135 F HA 0.293 4.851 4.527 0.051 0.000 0.297 135 F C 1.821 177.773 175.800 0.253 0.000 1.113 135 F CA -0.294 57.852 58.000 0.244 0.000 1.367 135 F CB -0.593 38.474 39.000 0.111 0.000 1.111 135 F HN -0.024 nan 8.300 nan 0.000 0.590 136 R N -0.029 120.700 120.500 0.383 0.000 2.320 136 R HA 0.101 4.473 4.340 0.052 0.000 0.211 136 R C 0.305 176.809 176.300 0.340 0.000 0.931 136 R CA 0.182 56.466 56.100 0.307 0.000 1.071 136 R CB 0.273 30.661 30.300 0.147 0.000 1.025 136 R HN 0.236 nan 8.270 nan 0.000 0.495 137 Q N 0.375 120.439 119.800 0.440 0.000 2.263 137 Q HA 0.250 4.622 4.340 0.052 0.000 0.262 137 Q C -1.860 174.413 176.000 0.454 0.000 0.984 137 Q CA -0.852 55.161 55.803 0.349 0.000 0.813 137 Q CB 1.543 30.493 28.738 0.353 0.000 1.299 137 Q HN 0.115 nan 8.270 nan 0.000 0.428 138 Y N 0.902 121.298 120.300 0.159 0.000 2.788 138 Y HA 0.635 5.217 4.550 0.053 0.000 0.335 138 Y C -1.670 174.260 175.900 0.050 0.000 1.287 138 Y CA -1.312 56.869 58.100 0.135 0.000 1.068 138 Y CB 1.024 39.609 38.460 0.209 0.000 1.340 138 Y HN 0.401 nan 8.280 nan 0.000 0.449 139 I N 2.828 123.520 120.570 0.203 0.000 2.328 139 I HA 0.237 4.439 4.170 0.052 0.000 0.287 139 I C -0.437 175.815 176.117 0.225 0.000 1.012 139 I CA -0.648 60.708 61.300 0.093 0.000 1.195 139 I CB 1.091 39.124 38.000 0.056 0.000 1.350 139 I HN 0.543 nan 8.210 nan 0.000 0.464 140 N N 6.369 125.161 118.700 0.153 0.000 2.415 140 N HA 0.044 4.816 4.740 0.052 0.000 0.250 140 N C 0.576 176.189 175.510 0.171 0.000 1.127 140 N CA -0.114 53.069 53.050 0.222 0.000 0.945 140 N CB 1.016 39.615 38.487 0.188 0.000 1.196 140 N HN 0.559 nan 8.380 nan 0.000 0.499 141 L N 5.315 126.645 121.223 0.179 0.000 2.141 141 L HA -0.066 4.305 4.340 0.052 0.000 0.209 141 L C 1.610 178.608 176.870 0.213 0.000 1.094 141 L CA 1.497 56.428 54.840 0.151 0.000 0.763 141 L CB -0.909 41.215 42.059 0.109 0.000 0.908 141 L HN 0.633 nan 8.230 nan 0.000 0.437 142 Y N 0.141 120.516 120.300 0.125 0.000 2.293 142 Y HA -0.265 4.320 4.550 0.059 0.000 0.291 142 Y C 2.614 178.634 175.900 0.201 0.000 1.137 142 Y CA 2.054 60.265 58.100 0.186 0.000 1.202 142 Y CB -0.041 38.499 38.460 0.133 0.000 0.990 142 Y HN 0.187 nan 8.280 nan 0.000 0.537 143 K N -0.094 120.404 120.400 0.162 0.000 2.097 143 K HA -0.133 4.218 4.320 0.052 0.000 0.205 143 K C 1.775 178.360 176.600 -0.024 0.000 1.050 143 K CA 1.441 57.748 56.287 0.034 0.000 0.938 143 K CB -0.145 32.388 32.500 0.055 0.000 0.718 143 K HN 0.284 nan 8.250 nan 0.000 0.442 144 I N 0.956 121.544 120.570 0.030 0.000 2.226 144 I HA -0.245 3.956 4.170 0.052 0.000 0.245 144 I C 2.261 178.387 176.117 0.015 0.000 1.100 144 I CA 1.123 62.436 61.300 0.022 0.000 1.374 144 I CB -1.144 36.891 38.000 0.057 0.000 1.057 144 I HN 0.175 nan 8.210 nan 0.000 0.413 145 F N 2.735 122.615 119.950 -0.116 0.000 2.095 145 F HA -0.280 4.274 4.527 0.046 0.000 0.298 145 F C 2.745 178.358 175.800 -0.311 0.000 1.104 145 F CA 2.390 60.292 58.000 -0.163 0.000 1.232 145 F CB -0.726 38.167 39.000 -0.178 0.000 0.987 145 F HN 0.176 nan 8.300 nan 0.000 0.475 146 T N -1.430 112.737 114.554 -0.645 0.000 2.867 146 T HA -0.162 4.219 4.350 0.052 0.000 0.268 146 T C 1.779 176.207 174.700 -0.454 0.000 1.057 146 T CA 1.328 63.005 62.100 -0.705 0.000 1.136 146 T CB -0.731 67.847 68.868 -0.483 0.000 0.874 146 T HN 0.276 nan 8.240 nan 0.000 0.466 147 N N 1.506 120.036 118.700 -0.285 0.000 2.120 147 N HA -0.073 4.699 4.740 0.052 0.000 0.188 147 N C 1.975 177.367 175.510 -0.197 0.000 1.024 147 N CA 1.203 54.139 53.050 -0.190 0.000 0.852 147 N CB -0.329 38.091 38.487 -0.111 0.000 1.003 147 N HN 0.477 nan 8.380 nan 0.000 0.424 148 E N 0.859 120.934 120.200 -0.209 0.000 2.077 148 E HA -0.073 4.308 4.350 0.052 0.000 0.193 148 E C 2.064 178.513 176.600 -0.252 0.000 0.989 148 E CA 0.584 56.898 56.400 -0.143 0.000 0.800 148 E CB -0.236 29.477 29.700 0.021 0.000 0.746 148 E HN 0.422 nan 8.360 nan 0.000 0.452 149 M N 0.719 119.965 119.600 -0.589 0.000 2.080 149 M HA -0.191 4.321 4.480 0.052 0.000 0.260 149 M C 2.112 178.226 176.300 -0.309 0.000 1.068 149 M CA 1.433 56.342 55.300 -0.652 0.000 1.109 149 M CB -0.326 31.652 32.600 -1.036 0.000 1.342 149 M HN 0.004 nan 8.290 nan 0.000 0.405 150 D N 0.021 120.248 120.400 -0.289 0.000 2.149 150 D HA -0.194 4.478 4.640 0.052 0.000 0.198 150 D C 2.003 178.238 176.300 -0.108 0.000 0.990 150 D CA 1.273 55.169 54.000 -0.174 0.000 0.839 150 D CB -0.053 40.650 40.800 -0.163 0.000 0.948 150 D HN 0.314 nan 8.370 nan 0.000 0.460 151 R N -0.640 119.800 120.500 -0.100 0.000 2.073 151 R HA -0.020 4.351 4.340 0.052 0.000 0.229 151 R C 2.423 178.710 176.300 -0.021 0.000 1.120 151 R CA 0.921 56.990 56.100 -0.051 0.000 0.967 151 R CB 0.070 30.344 30.300 -0.043 0.000 0.862 151 R HN 0.168 nan 8.270 nan 0.000 0.436 152 M N -1.467 118.131 119.600 -0.004 0.000 2.412 152 M HA 0.234 4.745 4.480 0.052 0.000 0.263 152 M C 0.205 176.529 176.300 0.039 0.000 1.122 152 M CA 0.863 56.187 55.300 0.041 0.000 1.179 152 M CB 1.240 33.904 32.600 0.107 0.000 1.335 152 M HN 0.283 nan 8.290 nan 0.000 0.465 153 G N 1.447 110.276 108.800 0.048 0.000 1.956 153 G HA2 0.197 4.189 3.960 0.052 0.000 0.189 153 G HA3 0.197 4.189 3.960 0.052 0.000 0.189 153 G C -3.263 171.697 174.900 0.100 0.000 1.568 153 G CA -1.174 43.953 45.100 0.046 0.000 1.002 153 G HN -0.092 nan 8.290 nan 0.000 0.653 154 P HA 0.383 nan 4.420 nan 0.000 0.269 154 P C -0.203 177.152 177.300 0.091 0.000 1.215 154 P CA -0.066 63.046 63.100 0.020 0.000 0.780 154 P CB 0.815 32.482 31.700 -0.055 0.000 0.898 155 K N -0.160 120.325 120.400 0.142 0.000 2.533 155 K HA 0.413 4.765 4.320 0.052 0.000 0.272 155 K C -0.939 175.718 176.600 0.096 0.000 0.985 155 K CA -0.961 55.388 56.287 0.103 0.000 0.876 155 K CB 1.385 33.934 32.500 0.082 0.000 1.452 155 K HN 0.155 nan 8.250 nan 0.000 0.439 156 E N 2.051 122.289 120.200 0.063 0.000 2.265 156 E HA 0.169 4.551 4.350 0.052 0.000 0.272 156 E C -0.524 176.121 176.600 0.074 0.000 1.067 156 E CA -0.037 56.397 56.400 0.056 0.000 0.900 156 E CB 0.528 30.249 29.700 0.035 0.000 1.017 156 E HN 0.354 nan 8.360 nan 0.000 0.431 157 L N 1.720 122.996 121.223 0.087 0.000 2.329 157 L HA 0.242 4.614 4.340 0.052 0.000 0.279 157 L C 1.104 178.018 176.870 0.074 0.000 1.014 157 L CA -0.419 54.482 54.840 0.101 0.000 0.814 157 L CB 1.618 43.768 42.059 0.151 0.000 1.257 157 L HN 0.442 nan 8.230 nan 0.000 0.424 158 S N -0.041 115.696 115.700 0.061 0.000 2.603 158 S HA 0.330 4.831 4.470 0.052 0.000 0.232 158 S C 0.612 175.237 174.600 0.041 0.000 1.016 158 S CA -0.150 58.077 58.200 0.045 0.000 0.976 158 S CB 0.548 63.768 63.200 0.033 0.000 0.921 158 S HN 0.605 nan 8.310 nan 0.000 0.516 159 A N 2.104 124.954 122.820 0.049 0.000 2.386 159 A HA 0.535 4.887 4.320 0.052 0.000 0.248 159 A C 1.395 179.003 177.584 0.040 0.000 1.082 159 A CA 0.269 52.328 52.037 0.038 0.000 0.789 159 A CB 0.247 19.268 19.000 0.035 0.000 1.025 159 A HN 0.500 nan 8.150 nan 0.000 0.490 160 T N -1.586 112.983 114.554 0.026 0.000 3.034 160 T HA 0.130 4.511 4.350 0.052 0.000 0.248 160 T C 0.919 175.619 174.700 -0.000 0.000 1.040 160 T CA 0.876 62.987 62.100 0.018 0.000 1.107 160 T CB -0.721 68.156 68.868 0.016 0.000 0.932 160 T HN 0.985 nan 8.240 nan 0.000 0.474 161 T N 0.565 115.120 114.554 0.002 0.000 2.899 161 T HA 0.386 4.768 4.350 0.052 0.000 0.284 161 T C 0.919 175.583 174.700 -0.060 0.000 1.004 161 T CA -0.721 61.367 62.100 -0.020 0.000 1.043 161 T CB 1.029 69.913 68.868 0.027 0.000 1.013 161 T HN -0.095 nan 8.240 nan 0.000 0.518 162 N N 0.941 119.551 118.700 -0.151 0.000 2.036 162 N HA -0.086 4.686 4.740 0.052 0.000 0.195 162 N C 1.800 177.275 175.510 -0.059 0.000 1.037 162 N CA 1.401 54.321 53.050 -0.217 0.000 0.855 162 N CB -0.682 37.571 38.487 -0.389 0.000 1.033 162 N HN 0.684 nan 8.380 nan 0.000 0.423 163 I N 0.450 120.984 120.570 -0.060 0.000 2.163 163 I HA -0.214 3.988 4.170 0.052 0.000 0.243 163 I C 2.396 178.475 176.117 -0.062 0.000 1.085 163 I CA 1.407 62.670 61.300 -0.061 0.000 1.347 163 I CB -0.730 37.228 38.000 -0.070 0.000 1.044 163 I HN 0.192 nan 8.210 nan 0.000 0.408 164 G N 0.952 109.723 108.800 -0.050 0.000 2.459 164 G HA2 -0.261 3.731 3.960 0.052 0.000 0.217 164 G HA3 -0.261 3.731 3.960 0.052 0.000 0.217 164 G C 1.712 176.609 174.900 -0.005 0.000 1.183 164 G CA 0.775 45.858 45.100 -0.028 0.000 0.776 164 G HN 0.329 nan 8.290 nan 0.000 0.552 165 K N -0.306 120.100 120.400 0.010 0.000 2.063 165 K HA 0.009 4.360 4.320 0.052 0.000 0.208 165 K C 2.700 179.258 176.600 -0.070 0.000 1.048 165 K CA 1.331 57.650 56.287 0.052 0.000 0.928 165 K CB -0.253 32.353 32.500 0.177 0.000 0.713 165 K HN 0.310 nan 8.250 nan 0.000 0.442 166 M N 0.800 120.211 119.600 -0.315 0.000 2.086 166 M HA -0.158 4.353 4.480 0.052 0.000 0.261 166 M C 1.816 178.138 176.300 0.036 0.000 1.067 166 M CA 1.305 56.324 55.300 -0.469 0.000 1.116 166 M CB -0.383 31.936 32.600 -0.469 0.000 1.348 166 M HN 0.111 nan 8.290 nan 0.000 0.407 167 N N 0.411 119.124 118.700 0.021 0.000 2.104 167 N HA -0.187 4.585 4.740 0.052 0.000 0.190 167 N C 1.561 177.128 175.510 0.095 0.000 1.024 167 N CA 1.342 54.434 53.050 0.070 0.000 0.853 167 N CB -0.335 38.162 38.487 0.016 0.000 1.008 167 N HN 0.434 nan 8.380 nan 0.000 0.424 168 E N -0.572 119.675 120.200 0.079 0.000 2.051 168 E HA -0.216 4.165 4.350 0.052 0.000 0.192 168 E C 1.848 178.511 176.600 0.106 0.000 0.991 168 E CA 0.850 57.300 56.400 0.083 0.000 0.799 168 E CB -0.166 29.585 29.700 0.084 0.000 0.748 168 E HN 0.400 nan 8.360 nan 0.000 0.449 169 Y N -0.306 120.006 120.300 0.021 0.000 2.181 169 Y HA -0.247 4.326 4.550 0.039 0.000 0.288 169 Y C 1.424 177.246 175.900 -0.130 0.000 1.146 169 Y CA 1.852 59.929 58.100 -0.039 0.000 1.164 169 Y CB -0.174 38.316 38.460 0.050 0.000 0.982 169 Y HN 0.131 nan 8.280 nan 0.000 0.515 170 Y N 0.197 120.583 120.300 0.144 0.000 2.490 170 Y HA 0.094 4.665 4.550 0.035 0.000 0.281 170 Y C 0.616 176.508 175.900 -0.014 0.000 1.174 170 Y CA 0.612 58.737 58.100 0.043 0.000 1.295 170 Y CB 0.014 38.543 38.460 0.114 0.000 1.062 170 Y HN 0.106 nan 8.280 nan 0.000 0.522 171 D N 0.632 121.087 120.400 0.091 0.000 2.718 171 D HA -0.184 4.487 4.640 0.052 0.000 0.242 171 D C -1.182 175.155 176.300 0.061 0.000 1.123 171 D CA 0.421 54.448 54.000 0.045 0.000 0.690 171 D CB -1.183 39.619 40.800 0.004 0.000 1.059 171 D HN 0.239 nan 8.370 nan 0.000 0.429 172 L N 0.610 121.878 121.223 0.075 0.000 2.334 172 L HA 0.641 5.012 4.340 0.052 0.000 0.276 172 L C -1.664 175.222 176.870 0.026 0.000 1.014 172 L CA -1.872 52.998 54.840 0.051 0.000 0.815 172 L CB 1.605 43.698 42.059 0.056 0.000 1.268 172 L HN -0.025 nan 8.230 nan 0.000 0.428 173 P HA 0.093 nan 4.420 nan 0.000 0.276 173 P C -0.552 176.744 177.300 -0.007 0.000 1.235 173 P CA -0.353 62.748 63.100 0.002 0.000 0.772 173 P CB 0.621 32.322 31.700 0.001 0.000 0.871 174 T N 4.353 118.898 114.554 -0.016 0.000 2.871 174 T HA 0.109 4.491 4.350 0.052 0.000 0.296 174 T C 0.807 175.487 174.700 -0.034 0.000 0.998 174 T CA 0.420 62.501 62.100 -0.032 0.000 1.162 174 T CB -0.281 68.561 68.868 -0.044 0.000 0.947 174 T HN 0.246 nan 8.240 nan 0.000 0.536 175 I N 3.095 123.641 120.570 -0.040 0.000 2.353 175 I HA 0.440 4.642 4.170 0.052 0.000 0.293 175 I C 1.470 177.558 176.117 -0.048 0.000 0.992 175 I CA -0.060 61.219 61.300 -0.035 0.000 1.268 175 I CB 0.845 38.828 38.000 -0.028 0.000 1.387 175 I HN 0.905 nan 8.210 nan 0.000 0.478 176 G N 6.172 114.948 108.800 -0.040 0.000 2.651 176 G HA2 -0.318 3.674 3.960 0.052 0.000 0.315 176 G HA3 -0.318 3.674 3.960 0.052 0.000 0.315 176 G C -0.117 174.745 174.900 -0.064 0.000 1.258 176 G CA 0.803 45.876 45.100 -0.045 0.000 1.002 176 G HN 0.812 nan 8.290 nan 0.000 0.551 177 R N -0.794 119.656 120.500 -0.083 0.000 2.771 177 R HA 0.803 5.175 4.340 0.052 0.000 0.274 177 R C 0.016 176.197 176.300 -0.198 0.000 0.987 177 R CA -0.026 56.003 56.100 -0.119 0.000 0.908 177 R CB 1.060 31.305 30.300 -0.091 0.000 1.213 177 R HN 1.767 nan 8.270 nan 0.000 0.468 178 A N 2.134 124.769 122.820 -0.308 0.000 2.567 178 A HA 0.179 4.531 4.320 0.052 0.000 0.240 178 A C -0.131 177.069 177.584 -0.640 0.000 1.053 178 A CA 0.721 52.366 52.037 -0.652 0.000 0.755 178 A CB -0.753 17.729 19.000 -0.862 0.000 0.978 178 A HN 0.983 nan 8.150 nan 0.000 0.507 179 H N -0.525 118.413 119.070 -0.221 0.000 3.433 179 H HA -0.165 4.422 4.556 0.052 0.000 0.197 179 H C -0.015 175.239 175.328 -0.125 0.000 1.059 179 H CA 1.052 56.952 56.048 -0.248 0.000 1.185 179 H CB -1.796 27.606 29.762 -0.599 0.000 1.106 179 H HN 0.955 nan 8.280 nan 0.000 0.329 180 D N 0.686 121.066 120.400 -0.033 0.000 2.348 180 D HA 0.493 5.165 4.640 0.052 0.000 0.253 180 D C 1.384 177.688 176.300 0.005 0.000 1.161 180 D CA 0.596 54.602 54.000 0.009 0.000 0.876 180 D CB 0.980 41.778 40.800 -0.004 0.000 1.160 180 D HN 0.285 nan 8.370 nan 0.000 0.459 181 A N 4.295 127.135 122.820 0.033 0.000 1.892 181 A HA -0.244 4.107 4.320 0.052 0.000 0.218 181 A C 1.949 179.532 177.584 -0.002 0.000 1.188 181 A CA 1.661 53.715 52.037 0.028 0.000 0.631 181 A CB -0.648 18.385 19.000 0.056 0.000 0.822 181 A HN 0.727 nan 8.150 nan 0.000 0.447 182 M N 0.014 119.600 119.600 -0.023 0.000 2.132 182 M HA -0.099 4.412 4.480 0.052 0.000 0.263 182 M C 1.126 177.412 176.300 -0.023 0.000 1.065 182 M CA 2.020 57.303 55.300 -0.029 0.000 1.122 182 M CB -0.754 31.814 32.600 -0.052 0.000 1.365 182 M HN 0.365 nan 8.290 nan 0.000 0.411 183 D N 0.281 120.662 120.400 -0.031 0.000 2.144 183 D HA -0.149 4.522 4.640 0.052 0.000 0.199 183 D C 1.620 177.892 176.300 -0.048 0.000 0.984 183 D CA 1.337 55.312 54.000 -0.041 0.000 0.834 183 D CB -0.405 40.361 40.800 -0.057 0.000 0.955 183 D HN 0.376 nan 8.370 nan 0.000 0.465 184 D N -0.328 120.042 120.400 -0.049 0.000 2.104 184 D HA -0.119 4.553 4.640 0.052 0.000 0.194 184 D C 2.190 178.476 176.300 -0.024 0.000 0.994 184 D CA 0.625 54.597 54.000 -0.047 0.000 0.830 184 D CB -0.547 40.237 40.800 -0.027 0.000 0.959 184 D HN 0.199 nan 8.370 nan 0.000 0.452 185 C N 0.319 119.613 119.300 -0.010 0.000 2.398 185 C HA -0.127 4.364 4.460 0.052 0.000 0.276 185 C C 2.916 177.910 174.990 0.008 0.000 1.222 185 C CA 0.388 59.410 59.018 0.008 0.000 1.746 185 C CB -1.135 26.618 27.740 0.022 0.000 2.039 185 C HN 0.363 nan 8.230 nan 0.000 0.470 186 L N 0.780 122.003 121.223 0.000 0.000 2.046 186 L HA -0.149 4.223 4.340 0.052 0.000 0.208 186 L C 2.488 179.351 176.870 -0.011 0.000 1.077 186 L CA 1.333 56.174 54.840 0.002 0.000 0.747 186 L CB -0.798 41.260 42.059 -0.002 0.000 0.896 186 L HN 0.448 nan 8.230 nan 0.000 0.432 187 N N 0.469 119.153 118.700 -0.025 0.000 2.043 187 N HA -0.168 4.603 4.740 0.052 0.000 0.193 187 N C 1.952 177.439 175.510 -0.037 0.000 1.037 187 N CA 1.584 54.613 53.050 -0.035 0.000 0.851 187 N CB -0.211 38.247 38.487 -0.049 0.000 1.027 187 N HN 0.303 nan 8.380 nan 0.000 0.422 188 I N 1.395 121.946 120.570 -0.031 0.000 2.226 188 I HA -0.250 3.951 4.170 0.052 0.000 0.245 188 I C 2.415 178.497 176.117 -0.058 0.000 1.100 188 I CA 1.042 62.322 61.300 -0.034 0.000 1.374 188 I CB -0.290 37.705 38.000 -0.009 0.000 1.057 188 I HN 0.066 nan 8.210 nan 0.000 0.413 189 A N 0.281 123.076 122.820 -0.041 0.000 1.908 189 A HA -0.216 4.135 4.320 0.052 0.000 0.218 189 A C 2.391 179.924 177.584 -0.086 0.000 1.181 189 A CA 2.540 54.541 52.037 -0.061 0.000 0.627 189 A CB -1.131 17.882 19.000 0.021 0.000 0.818 189 A HN 0.406 nan 8.150 nan 0.000 0.445 190 T N 0.222 114.747 114.554 -0.048 0.000 2.821 190 T HA -0.056 4.326 4.350 0.052 0.000 0.267 190 T C 1.790 176.431 174.700 -0.098 0.000 1.046 190 T CA 1.434 63.506 62.100 -0.046 0.000 1.139 190 T CB -0.400 68.455 68.868 -0.022 0.000 0.871 190 T HN 0.422 nan 8.240 nan 0.000 0.454 191 I N 0.874 121.378 120.570 -0.111 0.000 2.142 191 I HA -0.156 4.045 4.170 0.052 0.000 0.240 191 I C 2.354 178.328 176.117 -0.238 0.000 1.078 191 I CA 0.893 62.090 61.300 -0.172 0.000 1.343 191 I CB -0.487 37.447 38.000 -0.110 0.000 1.046 191 I HN 0.152 nan 8.210 nan 0.000 0.405 192 L N 0.807 121.909 121.223 -0.202 0.000 1.997 192 L HA -0.327 4.044 4.340 0.052 0.000 0.216 192 L C 2.571 179.267 176.870 -0.290 0.000 1.074 192 L CA 2.181 56.870 54.840 -0.251 0.000 0.763 192 L CB -0.856 41.009 42.059 -0.324 0.000 0.890 192 L HN 0.327 nan 8.230 nan 0.000 0.434 193 Q N -0.998 118.631 119.800 -0.285 0.000 2.061 193 Q HA -0.300 4.071 4.340 0.052 0.000 0.204 193 Q C 2.402 178.348 176.000 -0.090 0.000 0.984 193 Q CA 1.890 57.610 55.803 -0.138 0.000 0.846 193 Q CB -0.195 28.549 28.738 0.010 0.000 0.902 193 Q HN 0.437 nan 8.270 nan 0.000 0.421 194 R N 0.223 120.628 120.500 -0.159 0.000 2.073 194 R HA -0.065 4.306 4.340 0.052 0.000 0.234 194 R C 2.123 178.273 176.300 -0.249 0.000 1.134 194 R CA 1.994 57.975 56.100 -0.198 0.000 0.952 194 R CB -0.394 29.729 30.300 -0.295 0.000 0.850 194 R HN 0.385 nan 8.270 nan 0.000 0.433 195 M N -0.611 118.779 119.600 -0.350 0.000 2.149 195 M HA -0.160 4.352 4.480 0.052 0.000 0.261 195 M C 2.122 178.393 176.300 -0.047 0.000 1.064 195 M CA 1.662 56.834 55.300 -0.214 0.000 1.102 195 M CB -0.289 32.221 32.600 -0.151 0.000 1.369 195 M HN 0.155 nan 8.290 nan 0.000 0.408 196 I N 0.287 120.835 120.570 -0.037 0.000 2.202 196 I HA -0.297 3.904 4.170 0.052 0.000 0.242 196 I C 1.971 178.134 176.117 0.075 0.000 1.091 196 I CA 0.987 62.315 61.300 0.047 0.000 1.368 196 I CB -0.548 37.502 38.000 0.083 0.000 1.058 196 I HN 0.326 nan 8.210 nan 0.000 0.410 197 N N 0.785 119.517 118.700 0.052 0.000 2.205 197 N HA -0.164 4.607 4.740 0.052 0.000 0.186 197 N C 1.581 177.132 175.510 0.068 0.000 1.015 197 N CA 1.429 54.516 53.050 0.062 0.000 0.862 197 N CB -0.235 38.279 38.487 0.044 0.000 0.986 197 N HN 0.411 nan 8.380 nan 0.000 0.429 198 M N -0.758 118.881 119.600 0.066 0.000 2.563 198 M HA 0.162 4.674 4.480 0.052 0.000 0.231 198 M C 0.720 177.074 176.300 0.091 0.000 1.136 198 M CA 0.155 55.512 55.300 0.096 0.000 1.026 198 M CB 0.466 33.159 32.600 0.154 0.000 1.597 198 M HN 0.228 nan 8.290 nan 0.000 0.495 199 G N 0.689 109.539 108.800 0.084 0.000 2.144 199 G HA2 -0.156 3.835 3.960 0.052 0.000 0.218 199 G HA3 -0.156 3.835 3.960 0.052 0.000 0.218 199 G C 0.139 175.013 174.900 -0.042 0.000 0.988 199 G CA -0.080 45.062 45.100 0.071 0.000 0.659 199 G HN 0.651 nan 8.290 nan 0.000 0.522 200 A N 0.130 122.944 122.820 -0.010 0.000 2.462 200 A HA 0.575 4.927 4.320 0.052 0.000 0.243 200 A C 0.673 178.187 177.584 -0.117 0.000 1.076 200 A CA 0.794 52.798 52.037 -0.055 0.000 0.773 200 A CB 0.359 19.368 19.000 0.015 0.000 1.010 200 A HN 0.635 nan 8.150 nan 0.000 0.493 201 K N 2.857 123.146 120.400 -0.184 0.000 2.250 201 K HA 0.392 4.743 4.320 0.052 0.000 0.285 201 K C -1.129 175.484 176.600 0.022 0.000 1.097 201 K CA -0.246 55.989 56.287 -0.086 0.000 0.913 201 K CB 0.183 32.618 32.500 -0.109 0.000 1.179 201 K HN 0.414 nan 8.250 nan 0.000 0.462 202 V N 4.404 124.365 119.914 0.079 0.000 2.368 202 V HA 0.248 4.400 4.120 0.052 0.000 0.266 202 V C 0.229 176.407 176.094 0.140 0.000 1.045 202 V CA -0.287 62.064 62.300 0.085 0.000 0.899 202 V CB 0.965 32.830 31.823 0.070 0.000 1.006 202 V HN 0.871 nan 8.190 nan 0.000 0.470 203 T N 3.028 117.643 114.554 0.101 0.000 2.792 203 T HA 0.479 4.860 4.350 0.052 0.000 0.303 203 T C -0.653 174.019 174.700 -0.046 0.000 1.310 203 T CA -0.172 62.002 62.100 0.122 0.000 1.007 203 T CB 1.906 70.830 68.868 0.094 0.000 1.335 203 T HN 0.813 nan 8.240 nan 0.000 0.504 204 V N 3.322 123.082 119.914 -0.256 0.000 2.763 204 V HA 0.411 4.563 4.120 0.052 0.000 0.306 204 V C 0.543 176.451 176.094 -0.311 0.000 1.059 204 V CA 0.703 62.777 62.300 -0.377 0.000 1.138 204 V CB 0.544 32.061 31.823 -0.510 0.000 0.940 204 V HN 1.002 nan 8.190 nan 0.000 0.489 205 N N 1.760 120.328 118.700 -0.219 0.000 2.129 205 N HA 0.206 4.977 4.740 0.052 0.000 0.222 205 N C -0.056 175.351 175.510 -0.172 0.000 1.303 205 N CA -0.141 52.826 53.050 -0.138 0.000 0.897 205 N CB 0.388 38.827 38.487 -0.080 0.000 1.093 205 N HN 0.826 nan 8.380 nan 0.000 0.501 206 E N 0.658 120.650 120.200 -0.346 0.000 2.248 206 E HA 0.560 4.942 4.350 0.052 0.000 0.267 206 E C -1.151 175.229 176.600 -0.366 0.000 0.877 206 E CA -0.658 55.489 56.400 -0.421 0.000 0.759 206 E CB 2.495 31.810 29.700 -0.641 0.000 1.182 206 E HN 0.060 nan 8.360 nan 0.000 0.418 207 L N 3.054 124.221 121.223 -0.093 0.000 2.386 207 L HA 0.476 4.847 4.340 0.052 0.000 0.271 207 L C -0.772 176.184 176.870 0.144 0.000 0.993 207 L CA -0.788 54.090 54.840 0.063 0.000 0.819 207 L CB 1.516 43.642 42.059 0.111 0.000 1.294 207 L HN 0.339 nan 8.230 nan 0.000 0.414 208 L N 2.225 123.577 121.223 0.214 0.000 2.276 208 L HA 0.529 4.901 4.340 0.052 0.000 0.286 208 L C -0.025 176.934 176.870 0.148 0.000 1.061 208 L CA 0.007 54.979 54.840 0.220 0.000 0.807 208 L CB 1.393 43.617 42.059 0.274 0.000 1.177 208 L HN 0.600 nan 8.230 nan 0.000 0.429 209 T N 0.878 115.503 114.554 0.117 0.000 2.907 209 T HA 0.175 4.556 4.350 0.052 0.000 0.292 209 T C 0.903 175.599 174.700 -0.006 0.000 1.043 209 T CA -0.684 61.463 62.100 0.078 0.000 1.003 209 T CB 1.502 70.432 68.868 0.103 0.000 1.084 209 T HN 0.833 nan 8.240 nan 0.000 0.483 210 C N 0.216 119.491 119.300 -0.041 0.000 2.446 210 C HA 0.330 4.821 4.460 0.052 0.000 0.279 210 C C 1.063 175.891 174.990 -0.270 0.000 1.366 210 C CA -0.626 58.319 59.018 -0.122 0.000 1.763 210 C CB -1.360 26.339 27.740 -0.068 0.000 1.929 210 C HN 0.722 nan 8.230 nan 0.000 0.509 211 C N 0.490 119.501 119.300 -0.483 0.000 2.994 211 C HA 0.888 5.379 4.460 0.052 0.000 0.304 211 C C -0.060 174.477 174.990 -0.755 0.000 1.273 211 C CA 0.188 58.749 59.018 -0.762 0.000 1.537 211 C CB 1.255 28.248 27.740 -1.246 0.000 2.001 211 C HN 0.829 nan 8.230 nan 0.000 0.471 212 A N 0.671 123.086 122.820 -0.674 0.000 2.517 212 A HA 0.636 4.988 4.320 0.052 0.000 0.297 212 A C 0.544 177.819 177.584 -0.515 0.000 1.050 212 A CA 0.324 52.014 52.037 -0.578 0.000 0.694 212 A CB 0.923 19.353 19.000 -0.950 0.000 1.277 212 A HN 1.397 nan 8.150 nan 0.000 0.400 213 S N 1.327 116.913 115.700 -0.190 0.000 2.399 213 S HA -0.161 4.340 4.470 0.052 0.000 0.231 213 S C 1.574 176.138 174.600 -0.060 0.000 1.022 213 S CA 1.593 59.755 58.200 -0.064 0.000 0.983 213 S CB -0.646 62.599 63.200 0.075 0.000 0.803 213 S HN 1.215 nan 8.310 nan 0.000 0.480 214 W N 1.456 122.757 121.300 0.002 0.000 2.595 214 W HA 0.218 4.909 4.660 0.052 0.000 0.257 214 W C 1.624 178.129 176.519 -0.024 0.000 1.267 214 W CA 0.142 57.481 57.345 -0.010 0.000 1.300 214 W CB -0.586 28.866 29.460 -0.013 0.000 1.120 214 W HN 0.266 nan 8.180 nan 0.000 0.618 215 R N 0.898 121.127 120.500 -0.451 0.000 2.275 215 R HA 0.052 4.423 4.340 0.052 0.000 0.199 215 R C 2.287 178.488 176.300 -0.166 0.000 0.989 215 R CA 0.324 56.212 56.100 -0.354 0.000 1.016 215 R CB -0.061 29.875 30.300 -0.607 0.000 0.918 215 R HN 0.130 nan 8.270 nan 0.000 0.473 216 R N -0.198 120.227 120.500 -0.125 0.000 2.189 216 R HA -0.085 4.287 4.340 0.052 0.000 0.223 216 R C 0.591 176.874 176.300 -0.029 0.000 1.092 216 R CA 0.653 56.710 56.100 -0.071 0.000 0.989 216 R CB 0.003 30.276 30.300 -0.045 0.000 0.876 216 R HN -0.032 nan 8.270 nan 0.000 0.457 217 Q N 1.292 121.098 119.800 0.010 0.000 2.274 217 Q HA 0.202 4.573 4.340 0.052 0.000 0.256 217 Q C -2.463 173.546 176.000 0.016 0.000 0.927 217 Q CA -2.565 53.254 55.803 0.025 0.000 0.939 217 Q CB 1.240 30.014 28.738 0.060 0.000 1.201 217 Q HN -0.167 nan 8.270 nan 0.000 0.426 218 P HA -0.028 nan 4.420 nan 0.000 0.265 218 P C -1.037 176.261 177.300 -0.003 0.000 1.193 218 P CA -0.359 62.723 63.100 -0.031 0.000 0.765 218 P CB 0.381 32.056 31.700 -0.041 0.000 0.823 219 L N 5.108 126.326 121.223 -0.009 0.000 2.455 219 L HA 0.100 4.472 4.340 0.052 0.000 0.272 219 L C -0.112 176.778 176.870 0.033 0.000 1.174 219 L CA -0.076 54.775 54.840 0.019 0.000 0.869 219 L CB 0.490 42.553 42.059 0.006 0.000 1.130 219 L HN 0.139 nan 8.230 nan 0.000 0.474 220 V N 7.556 127.495 119.914 0.042 0.000 2.415 220 V HA 0.059 4.210 4.120 0.052 0.000 0.267 220 V C -0.536 175.614 176.094 0.093 0.000 1.042 220 V CA -0.311 62.026 62.300 0.061 0.000 1.000 220 V CB -0.150 31.696 31.823 0.039 0.000 1.015 220 V HN 0.722 nan 8.190 nan 0.000 0.478 221 Y N 6.928 127.217 120.300 -0.020 0.000 2.605 221 Y HA 0.245 4.827 4.550 0.052 0.000 0.336 221 Y C 0.570 176.497 175.900 0.045 0.000 1.111 221 Y CA -0.051 58.043 58.100 -0.009 0.000 1.422 221 Y CB 0.317 38.771 38.460 -0.010 0.000 1.193 221 Y HN 0.854 nan 8.280 nan 0.000 0.526 222 N N 5.285 123.821 118.700 -0.273 0.000 2.420 222 N HA 0.075 4.847 4.740 0.052 0.000 0.249 222 N C 0.710 176.008 175.510 -0.353 0.000 1.033 222 N CA -0.113 52.811 53.050 -0.209 0.000 0.944 222 N CB 0.967 39.414 38.487 -0.068 0.000 1.113 222 N HN 0.729 nan 8.380 nan 0.000 0.502 223 K N 1.698 121.951 120.400 -0.244 0.000 2.280 223 K HA -0.020 4.331 4.320 0.052 0.000 0.202 223 K C 0.038 176.588 176.600 -0.083 0.000 1.047 223 K CA 1.090 57.286 56.287 -0.151 0.000 0.942 223 K CB 0.306 32.828 32.500 0.036 0.000 0.739 223 K HN 0.531 nan 8.250 nan 0.000 0.457 224 E N 0.122 120.280 120.200 -0.070 0.000 2.370 224 E HA -0.049 4.332 4.350 0.052 0.000 0.194 224 E C 0.843 177.397 176.600 -0.076 0.000 1.057 224 E CA -0.118 56.231 56.400 -0.086 0.000 1.011 224 E CB -0.161 29.512 29.700 -0.046 0.000 1.132 224 E HN 0.492 nan 8.360 nan 0.000 0.450 225 W N 0.619 121.844 121.300 -0.124 0.000 2.392 225 W HA -0.077 4.614 4.660 0.052 0.000 0.279 225 W C 0.951 177.472 176.519 0.004 0.000 1.225 225 W CA 0.148 57.448 57.345 -0.075 0.000 1.233 225 W CB -0.656 28.736 29.460 -0.113 0.000 1.122 225 W HN 0.016 nan 8.180 nan 0.000 0.561 226 R N 1.304 121.350 120.500 -0.758 0.000 2.328 226 R HA -0.087 4.285 4.340 0.052 0.000 0.207 226 R C 1.897 178.050 176.300 -0.246 0.000 1.056 226 R CA 1.552 57.211 56.100 -0.735 0.000 1.016 226 R CB -0.256 29.527 30.300 -0.861 0.000 0.872 226 R HN 0.249 nan 8.270 nan 0.000 0.471 227 S N -1.700 113.922 115.700 -0.131 0.000 2.650 227 S HA 0.131 4.633 4.470 0.052 0.000 0.240 227 S C 0.209 174.822 174.600 0.021 0.000 1.007 227 S CA -0.669 57.502 58.200 -0.049 0.000 0.984 227 S CB 0.952 64.116 63.200 -0.059 0.000 0.910 227 S HN 0.013 nan 8.310 nan 0.000 0.509 228 S N 0.491 116.235 115.700 0.073 0.000 2.552 228 S HA 0.557 5.059 4.470 0.052 0.000 0.314 228 S C 0.109 174.821 174.600 0.186 0.000 1.099 228 S CA -0.773 57.500 58.200 0.121 0.000 1.070 228 S CB 0.681 63.941 63.200 0.101 0.000 0.998 228 S HN 0.295 nan 8.310 nan 0.000 0.474 229 F N 5.689 125.667 119.950 0.047 0.000 2.146 229 F HA -0.035 4.523 4.527 0.051 0.000 0.298 229 F C 1.832 177.679 175.800 0.078 0.000 1.096 229 F CA 1.623 59.652 58.000 0.048 0.000 1.275 229 F CB -0.109 38.885 39.000 -0.010 0.000 1.008 229 F HN 0.583 nan 8.300 nan 0.000 0.480 230 M N 0.217 119.874 119.600 0.096 0.000 2.086 230 M HA -0.197 4.314 4.480 0.052 0.000 0.261 230 M C 1.775 178.064 176.300 -0.019 0.000 1.067 230 M CA 1.579 56.879 55.300 -0.000 0.000 1.116 230 M CB -1.325 31.313 32.600 0.063 0.000 1.348 230 M HN 0.130 nan 8.290 nan 0.000 0.407 231 D N 0.296 120.731 120.400 0.058 0.000 2.183 231 D HA 0.015 4.686 4.640 0.052 0.000 0.203 231 D C 2.005 178.392 176.300 0.146 0.000 0.969 231 D CA 1.262 55.316 54.000 0.091 0.000 0.842 231 D CB -0.161 40.719 40.800 0.133 0.000 0.957 231 D HN 0.292 nan 8.370 nan 0.000 0.484 232 A N 1.163 124.129 122.820 0.242 0.000 1.902 232 A HA -0.054 4.298 4.320 0.052 0.000 0.217 232 A C 2.410 180.136 177.584 0.236 0.000 1.181 232 A CA 2.056 54.316 52.037 0.372 0.000 0.623 232 A CB -1.185 18.089 19.000 0.457 0.000 0.818 232 A HN 0.290 nan 8.150 nan 0.000 0.443 233 G N 0.057 108.869 108.800 0.019 0.000 2.505 233 G HA2 -0.299 3.692 3.960 0.052 0.000 0.220 233 G HA3 -0.299 3.692 3.960 0.052 0.000 0.220 233 G C 1.597 176.609 174.900 0.187 0.000 1.145 233 G CA 1.253 46.391 45.100 0.064 0.000 0.761 233 G HN 0.448 nan 8.290 nan 0.000 0.571 234 K N 0.228 120.668 120.400 0.066 0.000 2.097 234 K HA -0.008 4.344 4.320 0.052 0.000 0.206 234 K C 2.430 179.056 176.600 0.044 0.000 1.049 234 K CA 0.606 56.921 56.287 0.047 0.000 0.933 234 K CB -0.393 32.100 32.500 -0.012 0.000 0.717 234 K HN 0.313 nan 8.250 nan 0.000 0.442 235 I N 0.189 120.722 120.570 -0.062 0.000 2.202 235 I HA -0.192 4.010 4.170 0.052 0.000 0.242 235 I C 2.307 178.398 176.117 -0.043 0.000 1.091 235 I CA 1.140 62.307 61.300 -0.222 0.000 1.368 235 I CB -1.221 36.371 38.000 -0.680 0.000 1.058 235 I HN -0.059 nan 8.210 nan 0.000 0.410 236 F N 1.748 121.736 119.950 0.063 0.000 2.126 236 F HA -0.213 4.346 4.527 0.054 0.000 0.299 236 F C 2.614 178.525 175.800 0.185 0.000 1.096 236 F CA 1.585 59.618 58.000 0.054 0.000 1.255 236 F CB -0.559 38.324 39.000 -0.195 0.000 0.997 236 F HN 0.172 nan 8.300 nan 0.000 0.479 237 E N -0.409 120.138 120.200 0.579 0.000 2.097 237 E HA -0.237 4.144 4.350 0.052 0.000 0.196 237 E C 2.272 179.065 176.600 0.322 0.000 1.000 237 E CA 1.135 57.889 56.400 0.589 0.000 0.804 237 E CB -0.027 29.969 29.700 0.493 0.000 0.740 237 E HN 0.215 nan 8.360 nan 0.000 0.454 238 R N -0.016 120.580 120.500 0.161 0.000 2.100 238 R HA 0.011 4.382 4.340 0.052 0.000 0.220 238 R C 2.351 178.640 176.300 -0.018 0.000 1.091 238 R CA 0.506 56.615 56.100 0.016 0.000 0.986 238 R CB -0.833 29.401 30.300 -0.110 0.000 0.888 238 R HN 0.114 nan 8.270 nan 0.000 0.444 239 V N 1.708 121.578 119.914 -0.073 0.000 2.323 239 V HA -0.065 4.087 4.120 0.052 0.000 0.244 239 V C 1.381 177.341 176.094 -0.224 0.000 1.041 239 V CA 0.851 63.036 62.300 -0.193 0.000 1.025 239 V CB -0.308 31.358 31.823 -0.261 0.000 0.656 239 V HN 0.089 nan 8.190 nan 0.000 0.451 240 L N 1.044 122.196 121.223 -0.118 0.000 2.416 240 L HA 0.119 4.490 4.340 0.052 0.000 0.272 240 L C -1.218 175.522 176.870 -0.218 0.000 1.161 240 L CA -1.210 53.547 54.840 -0.138 0.000 0.845 240 L CB 0.143 42.158 42.059 -0.075 0.000 1.119 240 L HN 0.091 nan 8.230 nan 0.000 0.464 241 P HA -0.117 nan 4.420 nan 0.000 0.215 241 P C 0.007 177.073 177.300 -0.390 0.000 1.157 241 P CA 1.170 63.809 63.100 -0.768 0.000 0.868 241 P CB 0.180 31.696 31.700 -0.306 0.000 0.788 242 L N -0.790 120.364 121.223 -0.115 0.000 2.312 242 L HA 0.346 4.717 4.340 0.052 0.000 0.281 242 L C 0.225 177.210 176.870 0.192 0.000 1.070 242 L CA -0.607 54.247 54.840 0.024 0.000 0.805 242 L CB 1.356 43.467 42.059 0.087 0.000 1.174 242 L HN -0.224 nan 8.230 nan 0.000 0.434 243 V N 3.420 123.426 119.914 0.154 0.000 2.815 243 V HA 0.401 4.553 4.120 0.052 0.000 0.314 243 V C -0.142 176.063 176.094 0.185 0.000 1.064 243 V CA -0.642 61.782 62.300 0.207 0.000 0.952 243 V CB 2.887 34.719 31.823 0.015 0.000 1.020 243 V HN 0.409 nan 8.190 nan 0.000 0.439 244 V N 4.211 124.181 119.914 0.093 0.000 2.455 244 V HA 0.360 4.511 4.120 0.052 0.000 0.273 244 V C 0.279 176.433 176.094 0.100 0.000 1.045 244 V CA -0.009 62.323 62.300 0.053 0.000 0.976 244 V CB 1.292 33.039 31.823 -0.126 0.000 0.993 244 V HN 1.005 nan 8.190 nan 0.000 0.475 245 T N 3.390 118.004 114.554 0.100 0.000 2.797 245 T HA 0.487 4.868 4.350 0.052 0.000 0.279 245 T C 0.251 174.983 174.700 0.053 0.000 0.991 245 T CA -0.547 61.618 62.100 0.109 0.000 0.979 245 T CB 1.494 70.442 68.868 0.134 0.000 0.943 245 T HN 0.849 nan 8.240 nan 0.000 0.444 246 T N 0.766 115.345 114.554 0.042 0.000 2.874 246 T HA 0.749 5.131 4.350 0.052 0.000 0.281 246 T C -0.139 174.583 174.700 0.037 0.000 0.994 246 T CA -0.795 61.311 62.100 0.010 0.000 1.015 246 T CB 0.778 69.645 68.868 -0.002 0.000 1.028 246 T HN 0.641 nan 8.240 nan 0.000 0.523 247 I N -0.048 120.540 120.570 0.030 0.000 2.752 247 I HA 0.440 4.641 4.170 0.052 0.000 0.295 247 I C -0.523 175.629 176.117 0.057 0.000 1.219 247 I CA -1.226 60.116 61.300 0.069 0.000 1.030 247 I CB 2.040 40.120 38.000 0.135 0.000 1.259 247 I HN 0.698 nan 8.210 nan 0.000 0.423 248 R N 4.886 125.425 120.500 0.065 0.000 2.490 248 R HA 0.381 4.753 4.340 0.052 0.000 0.280 248 R C 1.090 177.442 176.300 0.085 0.000 1.077 248 R CA 0.361 56.494 56.100 0.054 0.000 1.065 248 R CB 0.982 31.308 30.300 0.043 0.000 1.003 248 R HN 0.832 nan 8.270 nan 0.000 0.470 249 A N 3.019 125.878 122.820 0.065 0.000 1.903 249 A HA -0.208 4.144 4.320 0.052 0.000 0.219 249 A C 2.137 179.797 177.584 0.126 0.000 1.191 249 A CA 2.190 54.281 52.037 0.090 0.000 0.638 249 A CB -1.136 17.896 19.000 0.053 0.000 0.823 249 A HN 0.930 nan 8.150 nan 0.000 0.451 250 G N -1.336 107.517 108.800 0.088 0.000 2.509 250 G HA2 -0.074 3.918 3.960 0.052 0.000 0.218 250 G HA3 -0.074 3.918 3.960 0.052 0.000 0.218 250 G C 0.868 175.816 174.900 0.080 0.000 1.124 250 G CA 1.096 46.243 45.100 0.078 0.000 0.776 250 G HN 0.506 nan 8.290 nan 0.000 0.547 251 D N -0.888 119.572 120.400 0.099 0.000 2.367 251 D HA 0.105 4.776 4.640 0.052 0.000 0.207 251 D C 0.344 176.711 176.300 0.112 0.000 1.034 251 D CA -0.494 53.556 54.000 0.084 0.000 0.861 251 D CB 0.212 41.057 40.800 0.074 0.000 0.943 251 D HN 0.266 nan 8.370 nan 0.000 0.515 252 F N 2.420 122.388 119.950 0.030 0.000 2.418 252 F HA 0.311 4.869 4.527 0.051 0.000 0.341 252 F C 0.259 176.071 175.800 0.021 0.000 1.120 252 F CA -0.197 57.827 58.000 0.039 0.000 1.232 252 F CB 0.544 39.582 39.000 0.062 0.000 1.175 252 F HN -0.385 nan 8.300 nan 0.000 0.569 253 R N 6.503 126.333 120.500 -1.117 0.000 2.673 253 R HA 0.277 4.649 4.340 0.052 0.000 0.281 253 R C 0.525 176.146 176.300 -1.132 0.000 0.991 253 R CA -0.744 54.873 56.100 -0.804 0.000 0.896 253 R CB 1.514 31.588 30.300 -0.377 0.000 1.201 253 R HN 0.848 nan 8.270 nan 0.000 0.457 254 L N 1.648 122.520 121.223 -0.585 0.000 2.187 254 L HA -0.211 4.160 4.340 0.052 0.000 0.213 254 L C 2.023 178.819 176.870 -0.124 0.000 1.100 254 L CA 1.478 56.155 54.840 -0.271 0.000 0.765 254 L CB -0.107 41.861 42.059 -0.153 0.000 0.904 254 L HN 0.614 nan 8.230 nan 0.000 0.437 255 E N -0.179 119.929 120.200 -0.154 0.000 2.516 255 E HA -0.170 4.211 4.350 0.052 0.000 0.199 255 E C 1.744 178.333 176.600 -0.019 0.000 1.069 255 E CA 0.631 57.003 56.400 -0.047 0.000 0.876 255 E CB -0.210 29.460 29.700 -0.050 0.000 0.843 255 E HN 0.577 nan 8.360 nan 0.000 0.530 256 M N 0.008 119.559 119.600 -0.081 0.000 2.558 256 M HA 0.033 4.545 4.480 0.052 0.000 0.255 256 M C 0.312 176.701 176.300 0.149 0.000 1.113 256 M CA 0.017 55.320 55.300 0.006 0.000 1.097 256 M CB -0.192 32.380 32.600 -0.046 0.000 1.426 256 M HN -0.002 nan 8.290 nan 0.000 0.488 257 Y N 1.455 121.819 120.300 0.107 0.000 2.811 257 Y HA 0.124 4.705 4.550 0.052 0.000 0.334 257 Y C 1.304 177.271 175.900 0.112 0.000 1.247 257 Y CA 1.374 59.569 58.100 0.159 0.000 1.526 257 Y CB 0.330 38.888 38.460 0.162 0.000 1.284 257 Y HN 0.474 nan 8.280 nan 0.000 0.586 258 G N 3.163 111.625 108.800 -0.564 0.000 2.175 258 G HA2 -0.239 3.753 3.960 0.052 0.000 0.265 258 G HA3 -0.239 3.753 3.960 0.052 0.000 0.265 258 G C -0.694 174.143 174.900 -0.104 0.000 0.979 258 G CA 0.321 45.213 45.100 -0.348 0.000 0.663 258 G HN 0.808 nan 8.290 nan 0.000 0.533 259 V N 0.638 120.525 119.914 -0.044 0.000 2.407 259 V HA 0.467 4.618 4.120 0.052 0.000 0.291 259 V C 0.939 177.051 176.094 0.030 0.000 1.018 259 V CA -0.727 61.577 62.300 0.007 0.000 0.842 259 V CB 1.439 33.276 31.823 0.025 0.000 0.996 259 V HN 0.650 nan 8.190 nan 0.000 0.426 260 C N 5.828 125.151 119.300 0.038 0.000 2.648 260 C HA 0.241 4.733 4.460 0.052 0.000 0.415 260 C C 2.086 177.128 174.990 0.087 0.000 1.366 260 C CA -0.110 58.950 59.018 0.070 0.000 1.756 260 C CB -0.101 27.684 27.740 0.076 0.000 2.549 260 C HN 1.016 nan 8.230 nan 0.000 0.597 261 R N 3.539 124.104 120.500 0.109 0.000 2.152 261 R HA -0.094 4.277 4.340 0.052 0.000 0.232 261 R C 1.429 177.787 176.300 0.096 0.000 1.117 261 R CA 2.077 58.237 56.100 0.100 0.000 0.981 261 R CB -0.651 29.722 30.300 0.121 0.000 0.870 261 R HN 0.942 nan 8.270 nan 0.000 0.451 262 Y N -0.942 119.373 120.300 0.025 0.000 2.190 262 Y HA -0.091 4.490 4.550 0.052 0.000 0.290 262 Y C 2.354 178.259 175.900 0.008 0.000 1.115 262 Y CA 1.641 59.748 58.100 0.012 0.000 1.107 262 Y CB -0.265 38.194 38.460 -0.000 0.000 1.033 262 Y HN 0.279 nan 8.280 nan 0.000 0.502 263 C N -0.260 119.182 119.300 0.237 0.000 2.594 263 C HA 0.363 4.855 4.460 0.052 0.000 0.265 263 C C 1.071 176.091 174.990 0.051 0.000 1.351 263 C CA -0.059 59.048 59.018 0.148 0.000 1.744 263 C CB -0.398 27.448 27.740 0.176 0.000 1.890 263 C HN 0.620 nan 8.230 nan 0.000 0.551 264 R N 0.144 120.670 120.500 0.042 0.000 3.878 264 R HA -0.111 4.260 4.340 0.052 0.000 0.330 264 R C -0.513 175.802 176.300 0.024 0.000 1.186 264 R CA 1.089 57.201 56.100 0.021 0.000 0.885 264 R CB -2.208 28.089 30.300 -0.004 0.000 1.377 264 R HN 0.658 nan 8.270 nan 0.000 0.523 265 K N 0.360 120.781 120.400 0.035 0.000 2.106 265 K HA 0.515 4.866 4.320 0.052 0.000 0.246 265 K C 1.037 177.650 176.600 0.023 0.000 0.987 265 K CA 0.015 56.319 56.287 0.028 0.000 0.904 265 K CB 1.017 33.536 32.500 0.032 0.000 1.071 265 K HN 0.134 nan 8.250 nan 0.000 0.453 266 G N 0.401 109.211 108.800 0.018 0.000 2.594 266 G HA2 0.088 4.080 3.960 0.052 0.000 0.243 266 G HA3 0.088 4.080 3.960 0.052 0.000 0.243 266 G C 0.459 175.360 174.900 0.001 0.000 1.229 266 G CA -0.426 44.679 45.100 0.009 0.000 0.843 266 G HN 0.504 nan 8.290 nan 0.000 0.578 267 M N 0.908 120.496 119.600 -0.020 0.000 2.568 267 M HA 0.069 4.581 4.480 0.052 0.000 0.226 267 M C 1.298 177.589 176.300 -0.016 0.000 1.148 267 M CA 0.150 55.434 55.300 -0.026 0.000 1.007 267 M CB 0.195 32.755 32.600 -0.066 0.000 1.651 267 M HN 0.719 nan 8.290 nan 0.000 0.488 268 D N -0.502 119.897 120.400 -0.002 0.000 2.240 268 D HA -0.059 4.612 4.640 0.052 0.000 0.206 268 D C 1.649 177.956 176.300 0.011 0.000 0.963 268 D CA 0.862 54.866 54.000 0.007 0.000 0.863 268 D CB -0.322 40.488 40.800 0.016 0.000 0.973 268 D HN 0.191 nan 8.370 nan 0.000 0.501 269 V N 0.375 120.296 119.914 0.013 0.000 2.374 269 V HA 0.006 4.157 4.120 0.052 0.000 0.241 269 V C 1.491 177.595 176.094 0.017 0.000 1.034 269 V CA 0.415 62.725 62.300 0.017 0.000 1.037 269 V CB 0.039 31.873 31.823 0.020 0.000 0.682 269 V HN 0.417 nan 8.190 nan 0.000 0.463 270 C N 1.954 121.265 119.300 0.018 0.000 2.648 270 C HA 0.492 4.984 4.460 0.052 0.000 0.419 270 C C 1.651 176.648 174.990 0.011 0.000 1.352 270 C CA 0.569 59.599 59.018 0.020 0.000 1.816 270 C CB -0.806 26.951 27.740 0.028 0.000 2.598 270 C HN 1.002 nan 8.230 nan 0.000 0.598 271 G N 4.060 112.864 108.800 0.008 0.000 2.184 271 G HA2 -0.265 3.727 3.960 0.052 0.000 0.206 271 G HA3 -0.265 3.727 3.960 0.052 0.000 0.206 271 G C 0.741 175.644 174.900 0.006 0.000 0.995 271 G CA 0.891 45.992 45.100 0.001 0.000 0.651 271 G HN 1.299 nan 8.290 nan 0.000 0.511 272 T N -1.529 113.032 114.554 0.012 0.000 2.985 272 T HA 0.429 4.811 4.350 0.052 0.000 0.266 272 T C 1.201 175.917 174.700 0.026 0.000 1.076 272 T CA 1.738 63.847 62.100 0.015 0.000 1.135 272 T CB 0.064 68.941 68.868 0.015 0.000 0.890 272 T HN 1.871 nan 8.240 nan 0.000 0.480 273 S N -0.435 115.288 115.700 0.038 0.000 2.564 273 S HA 0.413 4.914 4.470 0.052 0.000 0.274 273 S C -1.062 173.597 174.600 0.098 0.000 1.124 273 S CA -1.041 57.201 58.200 0.071 0.000 0.869 273 S CB 1.086 64.326 63.200 0.067 0.000 1.105 273 S HN 0.474 nan 8.310 nan 0.000 0.472 274 H N 1.597 120.693 119.070 0.043 0.000 2.975 274 H HA 0.184 4.771 4.556 0.053 0.000 0.303 274 H C 0.976 176.294 175.328 -0.016 0.000 1.023 274 H CA -0.240 55.819 56.048 0.018 0.000 1.473 274 H CB 0.681 30.464 29.762 0.034 0.000 1.498 274 H HN 0.527 nan 8.280 nan 0.000 0.549 275 Q N 3.328 123.272 119.800 0.240 0.000 2.424 275 Q HA -0.020 4.352 4.340 0.052 0.000 0.204 275 Q C 0.076 176.126 176.000 0.084 0.000 0.933 275 Q CA 0.863 56.730 55.803 0.107 0.000 0.929 275 Q CB 0.731 29.470 28.738 0.000 0.000 1.037 275 Q HN 0.787 nan 8.270 nan 0.000 0.511 276 Q N 0.270 120.200 119.800 0.217 0.000 2.409 276 Q HA 0.190 4.561 4.340 0.052 0.000 0.345 276 Q C -0.848 174.861 176.000 -0.484 0.000 0.847 276 Q CA -0.149 55.610 55.803 -0.073 0.000 1.092 276 Q CB 1.068 29.770 28.738 -0.061 0.000 1.377 276 Q HN -0.018 nan 8.270 nan 0.000 0.399 277 T N 4.219 118.323 114.554 -0.751 0.000 2.866 277 T HA 0.029 4.411 4.350 0.052 0.000 0.293 277 T C -2.095 172.057 174.700 -0.914 0.000 1.005 277 T CA -0.268 61.209 62.100 -1.039 0.000 1.162 277 T CB 0.204 68.609 68.868 -0.771 0.000 0.968 277 T HN 0.178 nan 8.240 nan 0.000 0.530 278 P HA 0.180 nan 4.420 nan 0.000 0.238 278 P C 0.710 177.457 177.300 -0.922 0.000 1.794 278 P CA -0.362 62.257 63.100 -0.803 0.000 1.088 278 P CB 0.106 31.336 31.700 -0.783 0.000 1.923 279 H N 1.866 120.679 119.070 -0.428 0.000 2.421 279 H HA -0.127 4.461 4.556 0.053 0.000 0.298 279 H C 1.470 176.635 175.328 -0.273 0.000 1.087 279 H CA 1.715 57.597 56.048 -0.275 0.000 1.330 279 H CB -0.271 29.409 29.762 -0.137 0.000 1.388 279 H HN 0.485 nan 8.280 nan 0.000 0.526 280 D N 1.047 121.335 120.400 -0.187 0.000 2.218 280 D HA -0.139 4.533 4.640 0.052 0.000 0.204 280 D C 1.919 178.053 176.300 -0.275 0.000 0.976 280 D CA 0.569 54.458 54.000 -0.184 0.000 0.853 280 D CB -0.519 40.184 40.800 -0.161 0.000 0.939 280 D HN 0.358 nan 8.370 nan 0.000 0.481 281 L N -0.953 120.003 121.223 -0.446 0.000 2.446 281 L HA -0.009 4.362 4.340 0.052 0.000 0.219 281 L C 1.222 177.880 176.870 -0.354 0.000 1.116 281 L CA 0.311 54.852 54.840 -0.499 0.000 0.844 281 L CB -0.080 41.592 42.059 -0.645 0.000 0.970 281 L HN -0.052 nan 8.230 nan 0.000 0.457 282 Y N 0.255 120.318 120.300 -0.395 0.000 2.485 282 Y HA 0.080 4.662 4.550 0.052 0.000 0.260 282 Y C 1.773 177.597 175.900 -0.126 0.000 1.173 282 Y CA -0.554 57.257 58.100 -0.482 0.000 1.252 282 Y CB -0.272 37.792 38.460 -0.659 0.000 1.123 282 Y HN 0.225 nan 8.280 nan 0.000 0.524 283 K N -1.338 119.083 120.400 0.035 0.000 2.358 283 K HA 0.105 4.456 4.320 0.052 0.000 0.197 283 K C 0.206 176.825 176.600 0.031 0.000 1.025 283 K CA -0.019 56.295 56.287 0.045 0.000 1.104 283 K CB 0.321 32.827 32.500 0.010 0.000 0.855 283 K HN -0.105 nan 8.250 nan 0.000 0.531 284 N N 3.103 121.813 118.700 0.017 0.000 2.719 284 N HA -0.002 4.770 4.740 0.052 0.000 0.243 284 N C 0.275 175.824 175.510 0.065 0.000 1.104 284 N CA 0.024 53.082 53.050 0.014 0.000 0.981 284 N CB 0.941 39.400 38.487 -0.046 0.000 1.290 284 N HN 0.253 nan 8.380 nan 0.000 0.513 285 E N 1.387 121.623 120.200 0.061 0.000 2.267 285 E HA -0.197 4.184 4.350 0.052 0.000 0.197 285 E C 0.240 176.869 176.600 0.048 0.000 0.998 285 E CA 1.150 57.583 56.400 0.056 0.000 0.830 285 E CB 0.471 30.191 29.700 0.034 0.000 0.751 285 E HN 0.529 nan 8.360 nan 0.000 0.491 286 E N 0.338 120.566 120.200 0.047 0.000 2.216 286 E HA -0.084 4.298 4.350 0.052 0.000 0.192 286 E C 0.249 176.889 176.600 0.067 0.000 0.988 286 E CA 0.885 57.313 56.400 0.047 0.000 0.834 286 E CB 0.270 29.994 29.700 0.041 0.000 0.772 286 E HN 0.022 nan 8.360 nan 0.000 0.479 287 D N 0.115 120.570 120.400 0.092 0.000 2.739 287 D HA 0.164 4.836 4.640 0.052 0.000 0.335 287 D C -2.668 173.743 176.300 0.186 0.000 1.216 287 D CA -2.201 51.884 54.000 0.142 0.000 0.808 287 D CB 0.340 41.248 40.800 0.181 0.000 1.121 287 D HN -0.127 nan 8.370 nan 0.000 0.499 288 P HA 0.310 nan 4.420 nan 0.000 0.274 288 P C 0.004 177.468 177.300 0.273 0.000 1.237 288 P CA -0.384 62.847 63.100 0.218 0.000 0.793 288 P CB 1.020 32.791 31.700 0.118 0.000 0.977 289 I N 2.295 123.051 120.570 0.310 0.000 2.281 289 I HA 0.077 4.278 4.170 0.052 0.000 0.293 289 I C 2.004 178.190 176.117 0.114 0.000 1.085 289 I CA -0.266 61.182 61.300 0.248 0.000 1.257 289 I CB 0.001 38.015 38.000 0.023 0.000 1.430 289 I HN 0.585 nan 8.210 nan 0.000 0.489 290 H N 7.557 126.689 119.070 0.104 0.000 2.319 290 H HA -0.242 4.346 4.556 0.052 0.000 0.299 290 H C 1.953 177.329 175.328 0.080 0.000 1.092 290 H CA 2.635 58.724 56.048 0.067 0.000 1.302 290 H CB 0.112 29.928 29.762 0.091 0.000 1.373 290 H HN 0.722 nan 8.280 nan 0.000 0.497 291 F N 0.563 120.487 119.950 -0.044 0.000 2.234 291 F HA 0.070 4.629 4.527 0.053 0.000 0.299 291 F C 2.563 178.436 175.800 0.122 0.000 1.087 291 F CA 0.914 58.867 58.000 -0.079 0.000 1.340 291 F CB -0.696 38.248 39.000 -0.093 0.000 1.031 291 F HN 0.142 nan 8.300 nan 0.000 0.500 292 A N 1.268 123.808 122.820 -0.467 0.000 1.897 292 A HA -0.067 4.284 4.320 0.052 0.000 0.215 292 A C 2.308 179.916 177.584 0.041 0.000 1.181 292 A CA 1.146 53.155 52.037 -0.047 0.000 0.620 292 A CB -0.564 18.340 19.000 -0.161 0.000 0.821 292 A HN 0.279 nan 8.150 nan 0.000 0.443 293 K N -0.341 119.973 120.400 -0.143 0.000 2.009 293 K HA -0.090 4.261 4.320 0.052 0.000 0.210 293 K C 1.870 178.340 176.600 -0.217 0.000 1.049 293 K CA 1.531 57.627 56.287 -0.318 0.000 0.929 293 K CB -0.631 31.681 32.500 -0.313 0.000 0.714 293 K HN 0.581 nan 8.250 nan 0.000 0.440 294 I N 0.658 121.103 120.570 -0.208 0.000 2.493 294 I HA -0.206 3.995 4.170 0.052 0.000 0.254 294 I C 1.877 177.909 176.117 -0.142 0.000 1.160 294 I CA 0.835 62.025 61.300 -0.183 0.000 1.445 294 I CB 0.003 37.836 38.000 -0.278 0.000 1.086 294 I HN 0.053 nan 8.210 nan 0.000 0.433 295 A N -0.067 122.693 122.820 -0.100 0.000 2.123 295 A HA 0.215 4.566 4.320 0.052 0.000 0.214 295 A C 1.745 179.120 177.584 -0.349 0.000 1.152 295 A CA 0.827 52.716 52.037 -0.247 0.000 0.728 295 A CB -0.489 18.355 19.000 -0.260 0.000 0.814 295 A HN 0.641 nan 8.150 nan 0.000 0.464 296 G N -2.492 106.158 108.800 -0.250 0.000 2.131 296 G HA2 -0.314 3.677 3.960 0.052 0.000 0.223 296 G HA3 -0.314 3.677 3.960 0.052 0.000 0.223 296 G C 0.513 175.280 174.900 -0.223 0.000 0.990 296 G CA 0.449 45.404 45.100 -0.242 0.000 0.671 296 G HN 0.484 nan 8.290 nan 0.000 0.521 297 Y N -0.723 119.551 120.300 -0.045 0.000 2.293 297 Y HA 0.237 4.819 4.550 0.052 0.000 0.291 297 Y C 1.540 177.426 175.900 -0.024 0.000 1.137 297 Y CA 1.864 59.970 58.100 0.010 0.000 1.202 297 Y CB 0.022 38.527 38.460 0.075 0.000 0.990 297 Y HN 0.769 nan 8.280 nan 0.000 0.537 298 Y N 0.000 120.130 120.300 -0.283 0.000 2.660 298 Y HA 0.000 4.581 4.550 0.052 0.000 0.201 298 Y CA 0.000 57.887 58.100 -0.355 0.000 1.940 298 Y CB 0.000 38.023 38.460 -0.728 0.000 1.050 298 Y HN 0.000 nan 8.280 nan 0.000 0.758