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 2het_1_A DATA FIRST_RESID 9 DATA SEQUENCE LSKEILEELQ LNTKFTEEEL SSWYQSFLKE CPSGRITRQE FQTIYSKFFP DATA SEQUENCE EADPKAYAQH VFRSFDANSD GTLDFKEYVI ALHMTSAGKT NQKLEWAFSL DATA SEQUENCE YDVDGNGTIS KNEVLEIVTA IFKMISPEDT KHLPEDENTP EKRAEKIWGF DATA SEQUENCE FGKKDDDKLT EKEFIEGTLA NKEILRLIQF EP 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.728 176.870 -0.237 0.000 1.165 9 L CA 0.000 54.501 54.840 -0.564 0.000 0.813 9 L CB 0.000 41.749 42.059 -0.516 0.000 0.961 10 S N -0.788 114.813 115.700 -0.165 0.000 2.548 10 S HA 0.368 4.849 4.470 0.017 0.000 0.286 10 S C 0.332 174.892 174.600 -0.066 0.000 1.098 10 S CA -0.557 57.590 58.200 -0.088 0.000 0.930 10 S CB 2.254 65.417 63.200 -0.063 0.000 1.070 10 S HN 0.657 nan 8.310 nan 0.000 0.480 11 K N 2.314 122.689 120.400 -0.043 0.000 2.059 11 K HA -0.183 4.148 4.320 0.017 0.000 0.212 11 K C 1.555 178.143 176.600 -0.021 0.000 1.050 11 K CA 2.395 58.666 56.287 -0.027 0.000 0.927 11 K CB -0.232 32.259 32.500 -0.016 0.000 0.714 11 K HN 0.792 nan 8.250 nan 0.000 0.447 12 E N 0.279 120.467 120.200 -0.020 0.000 2.031 12 E HA -0.215 4.146 4.350 0.017 0.000 0.193 12 E C 2.112 178.702 176.600 -0.018 0.000 0.994 12 E CA 1.484 57.876 56.400 -0.014 0.000 0.800 12 E CB -0.399 29.294 29.700 -0.012 0.000 0.752 12 E HN 0.504 nan 8.360 nan 0.000 0.447 13 I N 0.064 120.616 120.570 -0.030 0.000 2.567 13 I HA -0.182 3.998 4.170 0.017 0.000 0.257 13 I C 1.885 177.984 176.117 -0.031 0.000 1.184 13 I CA 1.294 62.573 61.300 -0.035 0.000 1.451 13 I CB -0.094 37.878 38.000 -0.047 0.000 1.089 13 I HN 0.020 nan 8.210 nan 0.000 0.441 14 L N 0.662 121.869 121.223 -0.028 0.000 2.217 14 L HA -0.106 4.245 4.340 0.017 0.000 0.211 14 L C 2.597 179.476 176.870 0.014 0.000 1.107 14 L CA 1.572 56.407 54.840 -0.008 0.000 0.783 14 L CB -0.427 41.624 42.059 -0.014 0.000 0.919 14 L HN 0.510 nan 8.230 nan 0.000 0.442 15 E N -0.492 119.713 120.200 0.009 0.000 2.127 15 E HA -0.217 4.144 4.350 0.017 0.000 0.191 15 E C 1.781 178.392 176.600 0.019 0.000 0.964 15 E CA 0.486 56.898 56.400 0.020 0.000 0.832 15 E CB -0.386 29.324 29.700 0.017 0.000 0.790 15 E HN 0.433 nan 8.360 nan 0.000 0.465 16 E N 0.899 121.102 120.200 0.005 0.000 2.219 16 E HA -0.222 4.138 4.350 0.017 0.000 0.198 16 E C 1.859 178.458 176.600 -0.002 0.000 0.998 16 E CA 0.842 57.243 56.400 0.001 0.000 0.818 16 E CB 0.048 29.741 29.700 -0.012 0.000 0.741 16 E HN 0.215 nan 8.360 nan 0.000 0.477 17 L N 0.733 121.951 121.223 -0.008 0.000 2.209 17 L HA -0.001 4.350 4.340 0.017 0.000 0.207 17 L C 2.344 179.255 176.870 0.069 0.000 1.094 17 L CA 1.577 56.409 54.840 -0.013 0.000 0.790 17 L CB -0.340 41.690 42.059 -0.049 0.000 0.932 17 L HN 0.187 nan 8.230 nan 0.000 0.447 18 Q N -1.337 118.510 119.800 0.078 0.000 2.389 18 Q HA -0.030 4.321 4.340 0.017 0.000 0.204 18 Q C 0.471 176.524 176.000 0.088 0.000 0.944 18 Q CA 0.463 56.333 55.803 0.111 0.000 0.908 18 Q CB 0.318 29.112 28.738 0.095 0.000 1.002 18 Q HN 0.302 nan 8.270 nan 0.000 0.493 19 L N 1.207 122.469 121.223 0.065 0.000 2.978 19 L HA 0.256 4.606 4.340 0.017 0.000 0.239 19 L C -0.533 176.374 176.870 0.061 0.000 1.293 19 L CA 0.306 55.179 54.840 0.055 0.000 1.085 19 L CB 0.540 42.623 42.059 0.040 0.000 1.432 19 L HN 0.072 nan 8.230 nan 0.000 0.512 20 N N -1.501 117.249 118.700 0.082 0.000 2.127 20 N HA 0.178 4.929 4.740 0.017 0.000 0.229 20 N C -0.719 174.893 175.510 0.170 0.000 1.374 20 N CA 0.084 53.194 53.050 0.100 0.000 0.763 20 N CB 1.162 39.687 38.487 0.064 0.000 1.269 20 N HN 0.037 nan 8.380 nan 0.000 0.516 21 T N -1.839 112.810 114.554 0.157 0.000 2.786 21 T HA 0.200 4.561 4.350 0.017 0.000 0.316 21 T C -0.132 174.612 174.700 0.073 0.000 1.503 21 T CA -0.574 61.636 62.100 0.183 0.000 1.019 21 T CB 1.929 71.063 68.868 0.443 0.000 1.415 21 T HN -0.315 nan 8.240 nan 0.000 0.496 22 K N 0.263 120.621 120.400 -0.070 0.000 2.500 22 K HA 0.385 4.715 4.320 0.017 0.000 0.206 22 K C -0.519 176.005 176.600 -0.127 0.000 1.034 22 K CA -0.291 55.927 56.287 -0.116 0.000 1.179 22 K CB -0.608 31.770 32.500 -0.203 0.000 0.884 22 K HN 0.438 nan 8.250 nan 0.000 0.493 23 F N 0.821 120.824 119.950 0.088 0.000 2.394 23 F HA 0.377 4.911 4.527 0.011 0.000 0.340 23 F C 1.175 177.037 175.800 0.103 0.000 1.105 23 F CA -1.044 57.027 58.000 0.118 0.000 1.124 23 F CB 1.427 40.558 39.000 0.218 0.000 1.145 23 F HN -0.129 nan 8.300 nan 0.000 0.505 24 T N 2.134 116.896 114.554 0.348 0.000 2.882 24 T HA 0.134 4.495 4.350 0.017 0.000 0.287 24 T C 1.305 176.119 174.700 0.190 0.000 1.014 24 T CA -0.305 61.918 62.100 0.205 0.000 1.049 24 T CB 0.660 69.619 68.868 0.151 0.000 1.001 24 T HN 0.740 nan 8.240 nan 0.000 0.525 25 E N 1.869 122.146 120.200 0.128 0.000 2.058 25 E HA -0.172 4.189 4.350 0.017 0.000 0.194 25 E C 2.467 179.127 176.600 0.100 0.000 0.997 25 E CA 1.622 58.082 56.400 0.100 0.000 0.801 25 E CB -0.204 29.535 29.700 0.064 0.000 0.746 25 E HN 0.894 nan 8.360 nan 0.000 0.450 26 E N 1.507 121.763 120.200 0.094 0.000 2.118 26 E HA -0.275 4.085 4.350 0.017 0.000 0.195 26 E C 1.772 178.436 176.600 0.108 0.000 0.992 26 E CA 1.733 58.184 56.400 0.086 0.000 0.804 26 E CB -0.579 29.165 29.700 0.074 0.000 0.741 26 E HN 0.199 nan 8.360 nan 0.000 0.458 27 E N 0.115 120.400 120.200 0.142 0.000 2.028 27 E HA 0.029 4.389 4.350 0.017 0.000 0.190 27 E C 2.026 178.731 176.600 0.174 0.000 0.984 27 E CA 0.866 57.357 56.400 0.152 0.000 0.800 27 E CB -0.402 29.441 29.700 0.238 0.000 0.758 27 E HN 0.523 nan 8.360 nan 0.000 0.448 28 L N 0.343 121.681 121.223 0.192 0.000 2.189 28 L HA -0.199 4.151 4.340 0.017 0.000 0.214 28 L C 2.328 179.343 176.870 0.241 0.000 1.097 28 L CA 1.288 56.283 54.840 0.259 0.000 0.764 28 L CB -0.288 41.887 42.059 0.193 0.000 0.900 28 L HN 0.101 nan 8.230 nan 0.000 0.436 29 S N -1.507 114.284 115.700 0.151 0.000 2.371 29 S HA -0.130 4.351 4.470 0.017 0.000 0.221 29 S C 2.152 176.839 174.600 0.146 0.000 1.036 29 S CA 1.189 59.450 58.200 0.103 0.000 0.965 29 S CB 0.089 63.328 63.200 0.064 0.000 0.845 29 S HN 0.354 nan 8.310 nan 0.000 0.475 30 S N 0.438 116.228 115.700 0.149 0.000 2.368 30 S HA -0.145 4.336 4.470 0.017 0.000 0.225 30 S C 1.541 176.270 174.600 0.216 0.000 1.030 30 S CA 1.192 59.473 58.200 0.135 0.000 0.999 30 S CB -0.408 62.850 63.200 0.096 0.000 0.844 30 S HN 0.700 nan 8.310 nan 0.000 0.459 31 W N 1.428 122.755 121.300 0.045 0.000 2.333 31 W HA -0.177 4.490 4.660 0.011 0.000 0.316 31 W C 2.055 178.629 176.519 0.092 0.000 1.215 31 W CA 1.424 58.831 57.345 0.103 0.000 1.278 31 W CB -1.579 27.973 29.460 0.152 0.000 1.154 31 W HN 0.478 nan 8.180 nan 0.000 0.486 32 Y N 1.718 121.966 120.300 -0.087 0.000 2.069 32 Y HA -0.376 4.185 4.550 0.017 0.000 0.278 32 Y C 2.730 178.553 175.900 -0.127 0.000 1.175 32 Y CA 3.153 60.877 58.100 -0.626 0.000 1.134 32 Y CB -0.924 37.069 38.460 -0.778 0.000 0.965 32 Y HN 0.024 nan 8.280 nan 0.000 0.498 33 Q N -0.603 119.193 119.800 -0.007 0.000 2.096 33 Q HA -0.260 4.091 4.340 0.017 0.000 0.208 33 Q C 2.577 178.554 176.000 -0.039 0.000 0.993 33 Q CA 1.943 57.719 55.803 -0.045 0.000 0.862 33 Q CB -1.053 27.707 28.738 0.036 0.000 0.915 33 Q HN 0.484 nan 8.270 nan 0.000 0.416 34 S N -0.019 115.731 115.700 0.082 0.000 2.355 34 S HA -0.129 4.351 4.470 0.017 0.000 0.222 34 S C 1.681 176.352 174.600 0.118 0.000 1.031 34 S CA 0.915 59.185 58.200 0.117 0.000 0.993 34 S CB -0.298 63.025 63.200 0.203 0.000 0.859 34 S HN 0.399 nan 8.310 nan 0.000 0.453 35 F N 1.631 121.595 119.950 0.024 0.000 2.134 35 F HA 0.001 4.538 4.527 0.017 0.000 0.299 35 F C 1.755 177.417 175.800 -0.230 0.000 1.097 35 F CA 1.138 59.109 58.000 -0.048 0.000 1.264 35 F CB -0.518 38.470 39.000 -0.021 0.000 1.001 35 F HN 0.241 nan 8.300 nan 0.000 0.479 36 L N 1.431 122.411 121.223 -0.404 0.000 2.265 36 L HA -0.072 4.279 4.340 0.017 0.000 0.215 36 L C 2.535 179.201 176.870 -0.340 0.000 1.117 36 L CA 2.237 56.771 54.840 -0.511 0.000 0.782 36 L CB -1.373 40.343 42.059 -0.571 0.000 0.914 36 L HN 0.239 nan 8.230 nan 0.000 0.441 37 K N -0.927 119.332 120.400 -0.234 0.000 2.296 37 K HA -0.066 4.265 4.320 0.017 0.000 0.200 37 K C 1.986 178.481 176.600 -0.174 0.000 1.048 37 K CA 1.424 57.616 56.287 -0.158 0.000 0.966 37 K CB -0.358 32.089 32.500 -0.089 0.000 0.754 37 K HN 0.456 nan 8.250 nan 0.000 0.466 38 E N -1.391 118.662 120.200 -0.246 0.000 2.447 38 E HA 0.128 4.488 4.350 0.017 0.000 0.204 38 E C -0.512 175.885 176.600 -0.338 0.000 0.977 38 E CA 0.459 56.715 56.400 -0.240 0.000 0.950 38 E CB 0.539 30.122 29.700 -0.195 0.000 0.975 38 E HN 0.450 nan 8.360 nan 0.000 0.496 39 C N 2.204 121.201 119.300 -0.504 0.000 3.498 39 C HA 0.334 4.805 4.460 0.017 0.000 0.218 39 C C -1.792 172.946 174.990 -0.421 0.000 1.284 39 C CA -1.119 57.593 59.018 -0.511 0.000 1.343 39 C CB 0.963 28.196 27.740 -0.846 0.000 1.825 39 C HN 0.265 nan 8.230 nan 0.000 0.518 40 P HA -0.157 nan 4.420 nan 0.000 0.223 40 P C 1.286 178.499 177.300 -0.146 0.000 1.140 40 P CA 1.593 64.575 63.100 -0.196 0.000 0.783 40 P CB 0.099 31.719 31.700 -0.135 0.000 0.759 41 S N -1.201 114.416 115.700 -0.139 0.000 2.428 41 S HA 0.164 4.644 4.470 0.017 0.000 0.230 41 S C 1.906 176.505 174.600 -0.002 0.000 1.014 41 S CA 0.786 58.949 58.200 -0.061 0.000 0.957 41 S CB -1.223 61.947 63.200 -0.050 0.000 0.784 41 S HN 0.341 nan 8.310 nan 0.000 0.499 42 G N 1.407 110.193 108.800 -0.024 0.000 2.157 42 G HA2 -0.238 3.733 3.960 0.017 0.000 0.248 42 G HA3 -0.238 3.733 3.960 0.017 0.000 0.248 42 G C 0.003 175.121 174.900 0.364 0.000 0.979 42 G CA -0.032 45.185 45.100 0.195 0.000 0.650 42 G HN 0.609 nan 8.290 nan 0.000 0.529 43 R N -0.694 119.927 120.500 0.201 0.000 2.725 43 R HA 0.782 5.133 4.340 0.017 0.000 0.277 43 R C -0.824 175.569 176.300 0.155 0.000 0.987 43 R CA -0.916 55.317 56.100 0.221 0.000 0.901 43 R CB 2.408 32.784 30.300 0.127 0.000 1.207 43 R HN 0.257 nan 8.270 nan 0.000 0.463 44 I N 1.246 121.958 120.570 0.236 0.000 2.569 44 I HA 0.354 4.535 4.170 0.017 0.000 0.296 44 I C 0.031 176.304 176.117 0.261 0.000 1.028 44 I CA -0.437 60.972 61.300 0.181 0.000 1.082 44 I CB 2.263 40.402 38.000 0.232 0.000 1.264 44 I HN 0.808 nan 8.210 nan 0.000 0.429 45 T N 3.083 117.738 114.554 0.168 0.000 2.874 45 T HA 0.293 4.654 4.350 0.017 0.000 0.281 45 T C 1.115 175.785 174.700 -0.051 0.000 0.994 45 T CA -0.379 61.792 62.100 0.119 0.000 1.015 45 T CB 1.444 70.315 68.868 0.004 0.000 1.028 45 T HN 0.807 nan 8.240 nan 0.000 0.523 46 R N 0.037 120.185 120.500 -0.587 0.000 2.091 46 R HA -0.141 4.209 4.340 0.017 0.000 0.238 46 R C 2.429 178.463 176.300 -0.444 0.000 1.136 46 R CA 1.234 56.518 56.100 -1.361 0.000 0.959 46 R CB -0.313 29.228 30.300 -1.263 0.000 0.856 46 R HN 0.693 nan 8.270 nan 0.000 0.437 47 Q N 1.019 120.674 119.800 -0.241 0.000 2.014 47 Q HA -0.221 4.129 4.340 0.017 0.000 0.207 47 Q C 1.773 177.745 176.000 -0.047 0.000 0.993 47 Q CA 2.153 57.889 55.803 -0.111 0.000 0.850 47 Q CB -0.191 28.498 28.738 -0.081 0.000 0.916 47 Q HN 0.502 nan 8.270 nan 0.000 0.417 48 E N -0.611 119.576 120.200 -0.021 0.000 2.038 48 E HA -0.196 4.164 4.350 0.017 0.000 0.195 48 E C 1.881 178.520 176.600 0.064 0.000 1.000 48 E CA 1.174 57.581 56.400 0.011 0.000 0.803 48 E CB -0.420 29.289 29.700 0.015 0.000 0.750 48 E HN 0.285 nan 8.360 nan 0.000 0.448 49 F N 2.086 122.039 119.950 0.006 0.000 2.154 49 F HA -0.267 4.270 4.527 0.016 0.000 0.301 49 F C 2.517 178.326 175.800 0.015 0.000 1.087 49 F CA 1.918 59.968 58.000 0.084 0.000 1.274 49 F CB -0.096 39.104 39.000 0.333 0.000 1.009 49 F HN -0.036 nan 8.300 nan 0.000 0.485 50 Q N -0.579 119.348 119.800 0.213 0.000 2.124 50 Q HA -0.179 4.172 4.340 0.017 0.000 0.202 50 Q C 2.006 178.038 176.000 0.053 0.000 0.977 50 Q CA 2.105 58.017 55.803 0.181 0.000 0.850 50 Q CB -0.232 28.573 28.738 0.112 0.000 0.901 50 Q HN 0.391 nan 8.270 nan 0.000 0.429 51 T N 1.389 115.930 114.554 -0.021 0.000 2.746 51 T HA -0.144 4.216 4.350 0.017 0.000 0.267 51 T C 1.765 176.358 174.700 -0.179 0.000 1.039 51 T CA 1.370 63.426 62.100 -0.074 0.000 1.142 51 T CB -0.234 68.587 68.868 -0.078 0.000 0.866 51 T HN 0.299 nan 8.240 nan 0.000 0.444 52 I N 0.042 120.459 120.570 -0.256 0.000 2.145 52 I HA -0.278 3.902 4.170 0.017 0.000 0.244 52 I C 2.190 178.081 176.117 -0.377 0.000 1.075 52 I CA 1.767 62.835 61.300 -0.387 0.000 1.332 52 I CB -0.473 37.248 38.000 -0.465 0.000 1.033 52 I HN 0.253 nan 8.210 nan 0.000 0.410 53 Y N 0.398 120.648 120.300 -0.082 0.000 2.314 53 Y HA -0.110 4.451 4.550 0.017 0.000 0.293 53 Y C 2.913 178.910 175.900 0.162 0.000 1.129 53 Y CA 0.764 58.963 58.100 0.164 0.000 1.201 53 Y CB -0.842 37.790 38.460 0.288 0.000 0.999 53 Y HN 0.069 nan 8.280 nan 0.000 0.541 54 S N -0.442 115.366 115.700 0.180 0.000 2.423 54 S HA -0.155 4.325 4.470 0.017 0.000 0.231 54 S C 2.059 176.661 174.600 0.003 0.000 1.014 54 S CA 1.051 59.321 58.200 0.116 0.000 0.965 54 S CB -0.062 63.173 63.200 0.058 0.000 0.785 54 S HN 0.394 nan 8.310 nan 0.000 0.495 55 K N 0.312 120.591 120.400 -0.201 0.000 1.991 55 K HA 0.005 4.335 4.320 0.017 0.000 0.207 55 K C 0.939 177.358 176.600 -0.301 0.000 1.045 55 K CA 1.220 57.281 56.287 -0.378 0.000 0.937 55 K CB -0.163 31.869 32.500 -0.779 0.000 0.720 55 K HN 0.278 nan 8.250 nan 0.000 0.438 56 F N -0.245 119.669 119.950 -0.061 0.000 2.802 56 F HA 0.120 4.659 4.527 0.018 0.000 0.300 56 F C 0.125 175.628 175.800 -0.496 0.000 1.168 56 F CA 0.251 58.086 58.000 -0.274 0.000 1.433 56 F CB 0.060 38.832 39.000 -0.380 0.000 1.115 56 F HN -0.083 nan 8.300 nan 0.000 0.582 57 F N 0.557 120.624 119.950 0.195 0.000 2.566 57 F HA 0.329 4.866 4.527 0.018 0.000 0.347 57 F C -1.552 174.299 175.800 0.085 0.000 1.515 57 F CA -2.519 55.562 58.000 0.135 0.000 1.103 57 F CB 0.092 39.166 39.000 0.124 0.000 1.385 57 F HN -0.245 nan 8.300 nan 0.000 0.560 58 P HA -0.179 nan 4.420 nan 0.000 0.218 58 P C 0.843 178.214 177.300 0.117 0.000 1.146 58 P CA 1.745 64.917 63.100 0.120 0.000 0.813 58 P CB 0.141 31.887 31.700 0.077 0.000 0.778 59 E N -0.299 119.984 120.200 0.137 0.000 2.296 59 E HA 0.536 4.896 4.350 0.017 0.000 0.196 59 E C 0.725 177.383 176.600 0.097 0.000 1.143 59 E CA 0.225 56.688 56.400 0.105 0.000 1.145 59 E CB -0.465 29.293 29.700 0.096 0.000 1.215 59 E HN 0.533 nan 8.360 nan 0.000 0.447 60 A N -0.324 122.559 122.820 0.105 0.000 2.573 60 A HA 0.566 4.896 4.320 0.017 0.000 0.310 60 A C -1.546 176.087 177.584 0.081 0.000 1.142 60 A CA -0.130 51.951 52.037 0.073 0.000 0.620 60 A CB 0.775 19.793 19.000 0.030 0.000 1.382 60 A HN 0.112 nan 8.150 nan 0.000 0.545 61 D N 0.805 121.245 120.400 0.066 0.000 2.551 61 D HA 0.306 4.957 4.640 0.017 0.000 0.294 61 D C -1.710 174.646 176.300 0.092 0.000 1.201 61 D CA -1.305 52.745 54.000 0.083 0.000 0.941 61 D CB 0.825 41.672 40.800 0.079 0.000 0.995 61 D HN 0.208 nan 8.370 nan 0.000 0.502 62 P HA -0.153 nan 4.420 nan 0.000 0.223 62 P C 1.494 178.924 177.300 0.217 0.000 1.151 62 P CA 0.835 64.019 63.100 0.139 0.000 0.787 62 P CB 0.339 32.178 31.700 0.232 0.000 0.788 63 K N 1.183 121.694 120.400 0.184 0.000 2.030 63 K HA -0.266 4.065 4.320 0.017 0.000 0.222 63 K C 2.397 179.103 176.600 0.177 0.000 1.056 63 K CA 2.655 59.043 56.287 0.167 0.000 0.957 63 K CB -1.870 30.696 32.500 0.110 0.000 0.727 63 K HN 0.260 nan 8.250 nan 0.000 0.452 64 A N -0.436 122.487 122.820 0.172 0.000 1.841 64 A HA -0.097 4.233 4.320 0.017 0.000 0.216 64 A C 2.298 180.073 177.584 0.319 0.000 1.199 64 A CA 2.310 54.471 52.037 0.207 0.000 0.621 64 A CB -0.982 18.144 19.000 0.209 0.000 0.835 64 A HN 0.869 nan 8.150 nan 0.000 0.445 65 Y N 0.759 121.163 120.300 0.174 0.000 2.069 65 Y HA -0.238 4.323 4.550 0.017 0.000 0.278 65 Y C 2.722 178.762 175.900 0.234 0.000 1.175 65 Y CA 1.670 59.861 58.100 0.151 0.000 1.134 65 Y CB -0.831 37.615 38.460 -0.022 0.000 0.965 65 Y HN 0.332 nan 8.280 nan 0.000 0.498 66 A N 0.137 123.090 122.820 0.222 0.000 1.917 66 A HA -0.311 4.019 4.320 0.017 0.000 0.219 66 A C 2.136 179.948 177.584 0.380 0.000 1.182 66 A CA 2.169 54.480 52.037 0.456 0.000 0.633 66 A CB -0.894 18.542 19.000 0.727 0.000 0.819 66 A HN 0.714 nan 8.150 nan 0.000 0.448 67 Q N -1.534 118.392 119.800 0.210 0.000 2.135 67 Q HA -0.232 4.119 4.340 0.017 0.000 0.204 67 Q C 1.966 177.978 176.000 0.018 0.000 0.981 67 Q CA 1.893 57.739 55.803 0.071 0.000 0.856 67 Q CB -0.290 28.409 28.738 -0.065 0.000 0.902 67 Q HN 0.900 nan 8.270 nan 0.000 0.425 68 H N -0.778 118.312 119.070 0.032 0.000 2.357 68 H HA -0.076 4.490 4.556 0.017 0.000 0.301 68 H C 2.123 177.447 175.328 -0.006 0.000 1.082 68 H CA 1.321 57.352 56.048 -0.029 0.000 1.342 68 H CB 0.140 29.841 29.762 -0.103 0.000 1.389 68 H HN -0.023 nan 8.280 nan 0.000 0.511 69 V N 0.446 120.412 119.914 0.087 0.000 2.332 69 V HA -0.270 3.860 4.120 0.017 0.000 0.248 69 V C 2.048 178.259 176.094 0.196 0.000 1.055 69 V CA 1.840 64.264 62.300 0.207 0.000 1.038 69 V CB -0.620 31.305 31.823 0.169 0.000 0.651 69 V HN 0.339 nan 8.190 nan 0.000 0.450 70 F N 1.049 120.927 119.950 -0.120 0.000 2.069 70 F HA -0.213 4.325 4.527 0.018 0.000 0.298 70 F C 2.722 178.457 175.800 -0.108 0.000 1.113 70 F CA 2.351 60.147 58.000 -0.341 0.000 1.214 70 F CB -0.319 38.468 39.000 -0.354 0.000 0.978 70 F HN -0.072 nan 8.300 nan 0.000 0.474 71 R N 0.389 120.974 120.500 0.141 0.000 2.105 71 R HA -0.187 4.163 4.340 0.017 0.000 0.239 71 R C 2.358 178.650 176.300 -0.013 0.000 1.135 71 R CA 1.814 57.950 56.100 0.061 0.000 0.967 71 R CB -0.689 29.635 30.300 0.039 0.000 0.861 71 R HN 0.491 nan 8.270 nan 0.000 0.442 72 S N -0.937 114.781 115.700 0.031 0.000 2.442 72 S HA -0.098 4.383 4.470 0.017 0.000 0.236 72 S C 1.520 176.002 174.600 -0.198 0.000 1.007 72 S CA 0.871 59.064 58.200 -0.013 0.000 0.965 72 S CB -0.231 63.093 63.200 0.208 0.000 0.773 72 S HN 0.391 nan 8.310 nan 0.000 0.504 73 F N 1.340 121.207 119.950 -0.137 0.000 2.602 73 F HA 0.339 4.877 4.527 0.018 0.000 0.284 73 F C 0.872 176.506 175.800 -0.277 0.000 1.111 73 F CA -0.287 57.580 58.000 -0.222 0.000 1.405 73 F CB 0.021 38.819 39.000 -0.338 0.000 1.121 73 F HN 0.146 nan 8.300 nan 0.000 0.603 74 D N 1.464 121.726 120.400 -0.229 0.000 2.482 74 D HA 0.196 4.847 4.640 0.017 0.000 0.244 74 D C 1.025 177.268 176.300 -0.096 0.000 1.242 74 D CA 0.360 54.223 54.000 -0.229 0.000 1.097 74 D CB 0.400 41.015 40.800 -0.308 0.000 1.109 74 D HN 0.240 nan 8.370 nan 0.000 0.510 75 A N 4.449 127.230 122.820 -0.065 0.000 2.125 75 A HA -0.198 4.133 4.320 0.017 0.000 0.199 75 A C 1.199 178.768 177.584 -0.025 0.000 1.193 75 A CA 0.743 52.756 52.037 -0.041 0.000 0.747 75 A CB -0.503 18.481 19.000 -0.027 0.000 0.853 75 A HN 0.656 nan 8.150 nan 0.000 0.513 76 N N 1.701 120.392 118.700 -0.015 0.000 2.736 76 N HA 0.065 4.816 4.740 0.017 0.000 0.307 76 N C -0.369 175.142 175.510 0.002 0.000 1.212 76 N CA 0.430 53.478 53.050 -0.004 0.000 1.158 76 N CB -0.361 38.126 38.487 -0.000 0.000 1.460 76 N HN 0.342 nan 8.380 nan 0.000 0.514 77 S N 1.248 116.950 115.700 0.003 0.000 3.508 77 S HA -0.168 4.312 4.470 0.017 0.000 0.199 77 S C 0.571 175.191 174.600 0.034 0.000 0.403 77 S CA 0.499 58.711 58.200 0.020 0.000 1.618 77 S CB -0.535 62.677 63.200 0.019 0.000 1.080 77 S HN 0.542 nan 8.310 nan 0.000 0.367 78 D N 0.008 120.434 120.400 0.044 0.000 2.369 78 D HA 0.382 5.032 4.640 0.017 0.000 0.211 78 D C 1.399 177.750 176.300 0.084 0.000 1.077 78 D CA 0.264 54.295 54.000 0.052 0.000 0.842 78 D CB -0.112 40.714 40.800 0.044 0.000 0.947 78 D HN 0.577 nan 8.370 nan 0.000 0.509 79 G N 0.338 109.219 108.800 0.135 0.000 2.184 79 G HA2 -0.261 3.709 3.960 0.017 0.000 0.264 79 G HA3 -0.261 3.709 3.960 0.017 0.000 0.264 79 G C 0.403 175.491 174.900 0.313 0.000 0.975 79 G CA 0.702 45.919 45.100 0.195 0.000 0.642 79 G HN 0.723 nan 8.290 nan 0.000 0.536 80 T N -1.835 112.883 114.554 0.273 0.000 2.900 80 T HA 0.733 5.093 4.350 0.017 0.000 0.295 80 T C -0.748 174.020 174.700 0.113 0.000 1.044 80 T CA -1.043 61.236 62.100 0.299 0.000 0.995 80 T CB 2.846 71.812 68.868 0.163 0.000 1.072 80 T HN 0.349 nan 8.240 nan 0.000 0.473 81 L N 3.205 124.479 121.223 0.084 0.000 2.313 81 L HA 0.510 4.861 4.340 0.017 0.000 0.283 81 L C -0.285 176.618 176.870 0.056 0.000 1.013 81 L CA -0.286 54.483 54.840 -0.119 0.000 0.816 81 L CB 1.245 43.114 42.059 -0.316 0.000 1.236 81 L HN 1.006 nan 8.230 nan 0.000 0.419 82 D N 1.306 121.728 120.400 0.038 0.000 2.388 82 D HA 0.096 4.747 4.640 0.017 0.000 0.254 82 D C 1.164 177.505 176.300 0.067 0.000 1.111 82 D CA -0.553 53.519 54.000 0.120 0.000 0.993 82 D CB 0.675 41.546 40.800 0.118 0.000 1.118 82 D HN 0.355 nan 8.370 nan 0.000 0.502 83 F N 0.911 120.814 119.950 -0.079 0.000 2.063 83 F HA -0.322 4.214 4.527 0.015 0.000 0.297 83 F C 2.604 178.250 175.800 -0.258 0.000 1.099 83 F CA 3.532 61.337 58.000 -0.326 0.000 1.220 83 F CB -0.802 38.090 39.000 -0.181 0.000 0.972 83 F HN 0.502 nan 8.300 nan 0.000 0.487 84 K N 0.315 120.579 120.400 -0.227 0.000 1.991 84 K HA -0.224 4.106 4.320 0.017 0.000 0.212 84 K C 1.887 178.243 176.600 -0.406 0.000 1.049 84 K CA 1.999 58.082 56.287 -0.340 0.000 0.932 84 K CB -1.464 30.952 32.500 -0.141 0.000 0.717 84 K HN 0.652 nan 8.250 nan 0.000 0.441 85 E N -0.914 119.131 120.200 -0.257 0.000 2.153 85 E HA -0.150 4.210 4.350 0.017 0.000 0.194 85 E C 2.080 178.389 176.600 -0.485 0.000 0.988 85 E CA 1.234 57.479 56.400 -0.259 0.000 0.811 85 E CB -0.411 29.226 29.700 -0.104 0.000 0.746 85 E HN 0.747 nan 8.360 nan 0.000 0.466 86 Y N 1.619 121.600 120.300 -0.532 0.000 2.181 86 Y HA -0.220 4.340 4.550 0.016 0.000 0.288 86 Y C 2.068 177.578 175.900 -0.649 0.000 1.146 86 Y CA 1.095 58.897 58.100 -0.497 0.000 1.164 86 Y CB -0.456 37.767 38.460 -0.396 0.000 0.982 86 Y HN -0.190 nan 8.280 nan 0.000 0.515 87 V N 2.583 121.722 119.914 -1.291 0.000 2.261 87 V HA -0.330 3.800 4.120 0.017 0.000 0.246 87 V C 2.504 177.911 176.094 -1.144 0.000 1.047 87 V CA 2.326 63.761 62.300 -1.442 0.000 1.015 87 V CB -0.948 29.973 31.823 -1.503 0.000 0.642 87 V HN 0.662 nan 8.190 nan 0.000 0.446 88 I N -0.587 119.405 120.570 -0.965 0.000 3.083 88 I HA -0.016 4.165 4.170 0.017 0.000 0.273 88 I C 2.157 177.705 176.117 -0.949 0.000 1.297 88 I CA 1.281 62.092 61.300 -0.814 0.000 1.452 88 I CB -0.785 36.969 38.000 -0.411 0.000 1.078 88 I HN 0.204 nan 8.210 nan 0.000 0.484 89 A N 1.865 123.968 122.820 -1.195 0.000 1.943 89 A HA 0.189 4.520 4.320 0.017 0.000 0.213 89 A C 2.273 179.628 177.584 -0.382 0.000 1.181 89 A CA 0.358 51.659 52.037 -1.227 0.000 0.653 89 A CB -0.492 17.855 19.000 -1.089 0.000 0.833 89 A HN 0.419 nan 8.150 nan 0.000 0.451 90 L N -0.612 120.434 121.223 -0.295 0.000 2.191 90 L HA -0.170 4.180 4.340 0.017 0.000 0.212 90 L C 2.473 179.448 176.870 0.176 0.000 1.103 90 L CA 0.891 55.734 54.840 0.005 0.000 0.769 90 L CB -0.563 41.461 42.059 -0.058 0.000 0.908 90 L HN 0.437 nan 8.230 nan 0.000 0.438 91 H N -0.507 118.491 119.070 -0.119 0.000 2.343 91 H HA -0.035 4.530 4.556 0.015 0.000 0.307 91 H C 1.209 176.504 175.328 -0.055 0.000 1.045 91 H CA 0.731 56.749 56.048 -0.050 0.000 1.281 91 H CB -0.570 29.147 29.762 -0.073 0.000 1.425 91 H HN 0.089 nan 8.280 nan 0.000 0.540 92 M N 1.147 120.731 119.600 -0.027 0.000 3.674 92 M HA -0.084 4.406 4.480 0.017 0.000 0.161 92 M C 0.257 176.412 176.300 -0.242 0.000 1.821 92 M CA 0.850 56.047 55.300 -0.173 0.000 1.822 92 M CB -0.121 32.035 32.600 -0.740 0.000 1.322 92 M HN 0.255 nan 8.290 nan 0.000 0.513 93 T N -3.224 111.345 114.554 0.025 0.000 3.286 93 T HA 0.042 4.402 4.350 0.017 0.000 0.271 93 T C 0.968 175.798 174.700 0.218 0.000 0.847 93 T CA 0.519 62.676 62.100 0.095 0.000 0.826 93 T CB 0.218 69.259 68.868 0.288 0.000 1.250 93 T HN 0.613 nan 8.240 nan 0.000 0.686 94 S N 1.228 117.066 115.700 0.231 0.000 3.798 94 S HA 0.928 5.408 4.470 0.017 0.000 0.185 94 S C 0.507 175.261 174.600 0.255 0.000 0.882 94 S CA 0.338 58.674 58.200 0.228 0.000 1.488 94 S CB 0.462 63.749 63.200 0.145 0.000 0.639 94 S HN 0.596 nan 8.310 nan 0.000 0.687 95 A N -1.491 121.435 122.820 0.177 0.000 2.533 95 A HA 0.866 5.197 4.320 0.017 0.000 0.293 95 A C 0.403 178.051 177.584 0.107 0.000 1.228 95 A CA -0.191 51.947 52.037 0.169 0.000 0.689 95 A CB 0.311 19.383 19.000 0.120 0.000 1.303 95 A HN 2.321 nan 8.150 nan 0.000 0.444 96 G N -1.332 107.524 108.800 0.092 0.000 2.715 96 G HA2 0.450 4.421 3.960 0.017 0.000 0.221 96 G HA3 0.450 4.421 3.960 0.017 0.000 0.221 96 G C 0.601 175.548 174.900 0.079 0.000 1.204 96 G CA 0.620 45.753 45.100 0.056 0.000 1.063 96 G HN 2.251 nan 8.290 nan 0.000 0.586 97 K N 0.533 120.975 120.400 0.070 0.000 2.401 97 K HA 0.446 4.777 4.320 0.017 0.000 0.267 97 K C 0.782 177.466 176.600 0.139 0.000 1.140 97 K CA 1.705 58.046 56.287 0.090 0.000 1.199 97 K CB -1.347 31.207 32.500 0.090 0.000 0.822 97 K HN 2.127 nan 8.250 nan 0.000 0.488 98 T N 0.059 114.685 114.554 0.120 0.000 3.241 98 T HA 0.547 4.907 4.350 0.017 0.000 0.387 98 T C 0.159 174.932 174.700 0.123 0.000 1.451 98 T CA -0.706 61.480 62.100 0.142 0.000 1.363 98 T CB 0.243 69.173 68.868 0.105 0.000 1.074 98 T HN 0.686 nan 8.240 nan 0.000 0.598 99 N N 1.033 119.826 118.700 0.155 0.000 2.494 99 N HA -0.098 4.652 4.740 0.017 0.000 0.316 99 N C 1.206 176.819 175.510 0.171 0.000 0.715 99 N CA 0.284 53.416 53.050 0.136 0.000 0.784 99 N CB -0.009 38.533 38.487 0.092 0.000 2.442 99 N HN 0.462 nan 8.380 nan 0.000 1.213 100 Q N 2.189 122.090 119.800 0.169 0.000 2.369 100 Q HA 0.167 4.517 4.340 0.017 0.000 0.206 100 Q C 1.626 177.786 176.000 0.266 0.000 0.963 100 Q CA 1.569 57.480 55.803 0.180 0.000 0.894 100 Q CB 0.249 29.073 28.738 0.144 0.000 0.965 100 Q HN 0.271 nan 8.270 nan 0.000 0.475 101 K N -0.604 119.985 120.400 0.314 0.000 2.141 101 K HA 0.033 4.363 4.320 0.017 0.000 0.202 101 K C 1.647 178.593 176.600 0.577 0.000 1.045 101 K CA 0.825 57.407 56.287 0.491 0.000 0.971 101 K CB 0.010 32.787 32.500 0.462 0.000 0.795 101 K HN 0.346 nan 8.250 nan 0.000 0.459 102 L N 0.929 122.386 121.223 0.390 0.000 2.551 102 L HA 0.024 4.374 4.340 0.017 0.000 0.228 102 L C 1.086 178.182 176.870 0.377 0.000 1.153 102 L CA 1.274 56.333 54.840 0.366 0.000 0.851 102 L CB -0.462 41.738 42.059 0.235 0.000 0.959 102 L HN 0.129 nan 8.230 nan 0.000 0.451 103 E N -2.211 118.190 120.200 0.336 0.000 2.359 103 E HA -0.049 4.311 4.350 0.017 0.000 0.187 103 E C 1.231 178.031 176.600 0.334 0.000 1.081 103 E CA 0.109 56.672 56.400 0.273 0.000 0.929 103 E CB -0.380 29.440 29.700 0.201 0.000 1.086 103 E HN 0.707 nan 8.360 nan 0.000 0.462 104 W N -0.165 121.253 121.300 0.197 0.000 2.804 104 W HA 0.468 5.140 4.660 0.020 0.000 0.205 104 W C 1.519 178.154 176.519 0.192 0.000 0.994 104 W CA 0.516 57.931 57.345 0.116 0.000 1.269 104 W CB 0.015 29.528 29.460 0.089 0.000 0.761 104 W HN 0.039 nan 8.180 nan 0.000 0.745 105 A N 0.546 123.337 122.820 -0.048 0.000 2.125 105 A HA -0.114 4.217 4.320 0.017 0.000 0.219 105 A C 1.715 179.244 177.584 -0.092 0.000 1.156 105 A CA 1.602 53.580 52.037 -0.099 0.000 0.671 105 A CB -1.158 18.061 19.000 0.364 0.000 0.794 105 A HN 0.501 nan 8.150 nan 0.000 0.459 106 F N 0.659 120.398 119.950 -0.351 0.000 2.234 106 F HA -0.026 4.511 4.527 0.017 0.000 0.296 106 F C 2.428 177.982 175.800 -0.411 0.000 1.089 106 F CA 1.519 59.099 58.000 -0.700 0.000 1.343 106 F CB -0.207 38.443 39.000 -0.584 0.000 1.040 106 F HN 0.179 nan 8.300 nan 0.000 0.498 107 S N 0.692 116.206 115.700 -0.310 0.000 2.383 107 S HA -0.149 4.332 4.470 0.017 0.000 0.227 107 S C 1.904 176.264 174.600 -0.401 0.000 1.026 107 S CA 1.254 59.265 58.200 -0.315 0.000 0.981 107 S CB -0.616 62.500 63.200 -0.141 0.000 0.818 107 S HN 0.388 nan 8.310 nan 0.000 0.472 108 L N 0.303 121.185 121.223 -0.568 0.000 2.056 108 L HA -0.021 4.329 4.340 0.017 0.000 0.207 108 L C 1.855 178.446 176.870 -0.466 0.000 1.078 108 L CA 1.749 56.289 54.840 -0.499 0.000 0.749 108 L CB -0.524 41.098 42.059 -0.729 0.000 0.901 108 L HN 0.252 nan 8.230 nan 0.000 0.433 109 Y N -1.051 118.977 120.300 -0.454 0.000 2.337 109 Y HA -0.053 4.507 4.550 0.017 0.000 0.293 109 Y C 1.016 176.636 175.900 -0.466 0.000 1.123 109 Y CA 0.968 58.821 58.100 -0.411 0.000 1.201 109 Y CB -0.149 38.064 38.460 -0.412 0.000 1.011 109 Y HN 0.227 nan 8.280 nan 0.000 0.545 110 D N 0.278 120.355 120.400 -0.539 0.000 2.619 110 D HA 0.071 4.721 4.640 0.017 0.000 0.224 110 D C 1.074 177.201 176.300 -0.289 0.000 1.133 110 D CA 0.158 53.852 54.000 -0.510 0.000 1.017 110 D CB 0.121 40.426 40.800 -0.825 0.000 1.077 110 D HN -0.001 nan 8.370 nan 0.000 0.503 111 V N 2.137 121.937 119.914 -0.189 0.000 2.219 111 V HA -0.285 3.846 4.120 0.017 0.000 0.248 111 V C 2.217 178.266 176.094 -0.075 0.000 1.053 111 V CA 2.208 64.453 62.300 -0.091 0.000 1.009 111 V CB -0.647 31.160 31.823 -0.026 0.000 0.636 111 V HN 0.675 nan 8.190 nan 0.000 0.445 112 D N 0.427 120.784 120.400 -0.072 0.000 2.392 112 D HA -0.008 4.643 4.640 0.017 0.000 0.228 112 D C 1.638 177.904 176.300 -0.058 0.000 1.003 112 D CA 1.003 54.971 54.000 -0.053 0.000 0.917 112 D CB -0.153 40.623 40.800 -0.041 0.000 0.890 112 D HN 0.672 nan 8.370 nan 0.000 0.532 113 G N 1.523 110.270 108.800 -0.088 0.000 2.196 113 G HA2 -0.478 3.493 3.960 0.017 0.000 0.268 113 G HA3 -0.478 3.493 3.960 0.017 0.000 0.268 113 G C 0.884 175.754 174.900 -0.049 0.000 0.975 113 G CA 1.033 46.085 45.100 -0.079 0.000 0.648 113 G HN 0.595 nan 8.290 nan 0.000 0.538 114 N N 0.671 119.347 118.700 -0.039 0.000 2.020 114 N HA 0.300 5.050 4.740 0.017 0.000 0.191 114 N C 1.815 177.339 175.510 0.024 0.000 1.089 114 N CA 2.685 55.732 53.050 -0.006 0.000 0.879 114 N CB -0.875 37.612 38.487 0.001 0.000 1.057 114 N HN 1.259 nan 8.380 nan 0.000 0.428 115 G N -2.814 106.017 108.800 0.051 0.000 4.260 115 G HA2 0.213 4.184 3.960 0.017 0.000 0.204 115 G HA3 0.213 4.184 3.960 0.017 0.000 0.204 115 G C -0.581 174.464 174.900 0.242 0.000 0.952 115 G CA 0.333 45.525 45.100 0.153 0.000 0.815 115 G HN 0.863 nan 8.290 nan 0.000 0.465 116 T N -0.894 113.733 114.554 0.123 0.000 2.909 116 T HA 0.752 5.112 4.350 0.017 0.000 0.299 116 T C -0.650 174.062 174.700 0.022 0.000 1.073 116 T CA -0.689 61.496 62.100 0.141 0.000 0.999 116 T CB 2.412 71.346 68.868 0.111 0.000 1.098 116 T HN 0.091 nan 8.240 nan 0.000 0.477 117 I N 2.329 122.932 120.570 0.055 0.000 2.392 117 I HA 0.461 4.642 4.170 0.017 0.000 0.295 117 I C 0.450 176.657 176.117 0.150 0.000 0.985 117 I CA -0.674 60.628 61.300 0.004 0.000 1.221 117 I CB 1.899 39.869 38.000 -0.050 0.000 1.366 117 I HN 0.735 nan 8.210 nan 0.000 0.467 118 S N 4.235 119.947 115.700 0.020 0.000 2.767 118 S HA 0.316 4.797 4.470 0.017 0.000 0.300 118 S C 0.829 175.115 174.600 -0.523 0.000 1.123 118 S CA -0.881 57.261 58.200 -0.096 0.000 0.992 118 S CB 1.930 65.071 63.200 -0.099 0.000 1.138 118 S HN 0.595 nan 8.310 nan 0.000 0.550 119 K N 0.677 120.509 120.400 -0.948 0.000 2.103 119 K HA -0.026 4.304 4.320 0.017 0.000 0.204 119 K C 1.500 177.774 176.600 -0.542 0.000 1.052 119 K CA 0.887 56.406 56.287 -1.279 0.000 0.945 119 K CB -0.135 31.585 32.500 -1.301 0.000 0.722 119 K HN 0.395 nan 8.250 nan 0.000 0.443 120 N N 1.296 119.793 118.700 -0.337 0.000 2.058 120 N HA -0.171 4.580 4.740 0.017 0.000 0.191 120 N C 1.504 176.933 175.510 -0.134 0.000 1.037 120 N CA 1.434 54.372 53.050 -0.186 0.000 0.848 120 N CB -0.156 38.255 38.487 -0.127 0.000 1.021 120 N HN 0.338 nan 8.380 nan 0.000 0.422 121 E N 0.635 120.760 120.200 -0.126 0.000 2.070 121 E HA -0.140 4.220 4.350 0.017 0.000 0.197 121 E C 2.082 178.674 176.600 -0.013 0.000 1.004 121 E CA 1.066 57.420 56.400 -0.078 0.000 0.805 121 E CB -0.170 29.486 29.700 -0.074 0.000 0.744 121 E HN 0.110 nan 8.360 nan 0.000 0.451 122 V N 1.549 121.483 119.914 0.033 0.000 2.343 122 V HA -0.237 3.893 4.120 0.017 0.000 0.247 122 V C 2.331 178.512 176.094 0.145 0.000 1.051 122 V CA 1.496 63.936 62.300 0.233 0.000 1.036 122 V CB -0.417 31.488 31.823 0.136 0.000 0.654 122 V HN 0.204 nan 8.190 nan 0.000 0.451 123 L N 0.090 121.311 121.223 -0.003 0.000 2.201 123 L HA -0.094 4.257 4.340 0.017 0.000 0.212 123 L C 2.258 179.115 176.870 -0.022 0.000 1.105 123 L CA 1.903 56.735 54.840 -0.013 0.000 0.775 123 L CB -0.656 41.362 42.059 -0.068 0.000 0.913 123 L HN 0.415 nan 8.230 nan 0.000 0.440 124 E N -0.651 119.516 120.200 -0.055 0.000 2.152 124 E HA -0.155 4.206 4.350 0.017 0.000 0.192 124 E C 2.128 178.621 176.600 -0.178 0.000 0.983 124 E CA 1.116 57.468 56.400 -0.079 0.000 0.818 124 E CB -0.016 29.644 29.700 -0.067 0.000 0.758 124 E HN 0.632 nan 8.360 nan 0.000 0.467 125 I N -0.171 120.245 120.570 -0.257 0.000 2.585 125 I HA -0.138 4.042 4.170 0.017 0.000 0.254 125 I C 2.231 178.301 176.117 -0.078 0.000 1.129 125 I CA 0.117 61.195 61.300 -0.370 0.000 1.455 125 I CB 0.163 37.699 38.000 -0.774 0.000 1.111 125 I HN -0.001 nan 8.210 nan 0.000 0.433 126 V N 0.666 120.614 119.914 0.057 0.000 2.407 126 V HA -0.322 3.808 4.120 0.017 0.000 0.248 126 V C 2.646 178.846 176.094 0.177 0.000 1.055 126 V CA 2.664 65.064 62.300 0.167 0.000 1.049 126 V CB -0.547 31.387 31.823 0.185 0.000 0.662 126 V HN 0.521 nan 8.190 nan 0.000 0.455 127 T N -0.867 113.744 114.554 0.095 0.000 2.812 127 T HA -0.073 4.288 4.350 0.017 0.000 0.264 127 T C 1.910 176.690 174.700 0.133 0.000 1.042 127 T CA 1.585 63.742 62.100 0.095 0.000 1.140 127 T CB -0.170 68.711 68.868 0.021 0.000 0.870 127 T HN 0.507 nan 8.240 nan 0.000 0.445 128 A N 1.144 124.016 122.820 0.087 0.000 1.902 128 A HA 0.069 4.400 4.320 0.017 0.000 0.217 128 A C 2.312 179.971 177.584 0.126 0.000 1.181 128 A CA 1.513 53.628 52.037 0.129 0.000 0.623 128 A CB -0.793 18.285 19.000 0.129 0.000 0.818 128 A HN 0.642 nan 8.150 nan 0.000 0.443 129 I N -2.184 118.441 120.570 0.093 0.000 2.286 129 I HA -0.227 3.953 4.170 0.017 0.000 0.248 129 I C 2.331 178.412 176.117 -0.058 0.000 1.115 129 I CA 1.305 62.576 61.300 -0.049 0.000 1.392 129 I CB -0.330 37.679 38.000 0.016 0.000 1.065 129 I HN 0.368 nan 8.210 nan 0.000 0.418 130 F N 2.157 122.080 119.950 -0.045 0.000 2.102 130 F HA -0.263 4.275 4.527 0.018 0.000 0.298 130 F C 2.755 178.531 175.800 -0.039 0.000 1.105 130 F CA 2.294 60.274 58.000 -0.035 0.000 1.239 130 F CB -0.595 38.400 39.000 -0.008 0.000 0.991 130 F HN -0.069 nan 8.300 nan 0.000 0.474 131 K N -0.057 120.467 120.400 0.206 0.000 2.520 131 K HA -0.170 4.160 4.320 0.017 0.000 0.197 131 K C 1.692 178.306 176.600 0.023 0.000 1.044 131 K CA 1.923 58.285 56.287 0.125 0.000 0.938 131 K CB -1.125 31.443 32.500 0.113 0.000 0.767 131 K HN 0.480 nan 8.250 nan 0.000 0.481 132 M N -0.550 119.003 119.600 -0.080 0.000 2.501 132 M HA 0.257 4.747 4.480 0.017 0.000 0.261 132 M C 0.209 176.396 176.300 -0.188 0.000 1.129 132 M CA 0.209 55.392 55.300 -0.195 0.000 1.126 132 M CB 0.119 32.476 32.600 -0.405 0.000 1.359 132 M HN 0.198 nan 8.290 nan 0.000 0.471 133 I N 2.268 122.718 120.570 -0.200 0.000 2.581 133 I HA -0.042 4.138 4.170 0.017 0.000 0.285 133 I C 0.858 176.925 176.117 -0.084 0.000 1.129 133 I CA -0.366 60.816 61.300 -0.196 0.000 1.397 133 I CB 0.374 38.154 38.000 -0.366 0.000 1.399 133 I HN 0.205 nan 8.210 nan 0.000 0.537 134 S N 6.849 122.528 115.700 -0.036 0.000 2.563 134 S HA 0.044 4.524 4.470 0.017 0.000 0.294 134 S C -1.638 172.968 174.600 0.010 0.000 1.279 134 S CA -0.965 57.242 58.200 0.012 0.000 1.069 134 S CB 0.615 63.834 63.200 0.032 0.000 0.828 134 S HN 0.435 nan 8.310 nan 0.000 0.497 135 P HA -0.166 nan 4.420 nan 0.000 0.218 135 P C 1.884 179.206 177.300 0.036 0.000 1.154 135 P CA 2.516 65.644 63.100 0.047 0.000 0.872 135 P CB -0.394 31.336 31.700 0.051 0.000 0.790 136 E N 0.490 120.708 120.200 0.029 0.000 2.037 136 E HA -0.348 4.012 4.350 0.017 0.000 0.214 136 E C 1.975 178.585 176.600 0.016 0.000 1.041 136 E CA 2.127 58.541 56.400 0.024 0.000 0.872 136 E CB -2.040 27.674 29.700 0.023 0.000 0.785 136 E HN 0.369 nan 8.360 nan 0.000 0.476 137 D N -0.153 120.249 120.400 0.003 0.000 2.309 137 D HA -0.121 4.529 4.640 0.017 0.000 0.212 137 D C 1.856 178.141 176.300 -0.025 0.000 0.968 137 D CA 1.578 55.569 54.000 -0.014 0.000 0.882 137 D CB -0.357 40.424 40.800 -0.031 0.000 0.918 137 D HN 0.435 nan 8.370 nan 0.000 0.503 138 T N 0.438 114.985 114.554 -0.012 0.000 2.848 138 T HA -0.166 4.194 4.350 0.017 0.000 0.269 138 T C 1.758 176.494 174.700 0.061 0.000 1.081 138 T CA 0.990 63.103 62.100 0.020 0.000 1.125 138 T CB 0.091 69.031 68.868 0.120 0.000 0.848 138 T HN 0.128 nan 8.240 nan 0.000 0.503 139 K N 0.451 120.876 120.400 0.043 0.000 2.128 139 K HA 0.053 4.383 4.320 0.017 0.000 0.202 139 K C 2.382 179.001 176.600 0.031 0.000 1.050 139 K CA 1.371 57.685 56.287 0.045 0.000 0.966 139 K CB -1.069 31.454 32.500 0.038 0.000 0.759 139 K HN 0.619 nan 8.250 nan 0.000 0.454 140 H N 0.881 119.960 119.070 0.014 0.000 2.568 140 H HA 0.112 4.679 4.556 0.017 0.000 0.285 140 H C 0.771 176.103 175.328 0.006 0.000 1.048 140 H CA 0.388 56.440 56.048 0.007 0.000 1.197 140 H CB -1.125 28.636 29.762 -0.002 0.000 1.343 140 H HN -0.014 nan 8.280 nan 0.000 0.614 141 L N 1.233 122.466 121.223 0.016 0.000 2.281 141 L HA 0.248 4.598 4.340 0.017 0.000 0.285 141 L C -1.999 174.900 176.870 0.049 0.000 1.074 141 L CA -1.918 52.937 54.840 0.025 0.000 0.817 141 L CB 1.646 43.732 42.059 0.045 0.000 1.168 141 L HN 0.156 nan 8.230 nan 0.000 0.434 142 P HA -0.113 nan 4.420 nan 0.000 0.243 142 P C 0.742 178.078 177.300 0.061 0.000 1.134 142 P CA 0.345 63.471 63.100 0.042 0.000 1.109 142 P CB 0.158 31.879 31.700 0.034 0.000 1.140 143 E N 3.930 124.165 120.200 0.057 0.000 2.196 143 E HA -0.404 3.957 4.350 0.017 0.000 0.222 143 E C 1.780 178.417 176.600 0.061 0.000 1.072 143 E CA 2.794 59.230 56.400 0.060 0.000 0.902 143 E CB -0.612 29.114 29.700 0.043 0.000 0.780 143 E HN 0.556 nan 8.360 nan 0.000 0.467 144 D N 0.790 121.223 120.400 0.055 0.000 2.191 144 D HA -0.222 4.428 4.640 0.017 0.000 0.195 144 D C 0.864 177.208 176.300 0.074 0.000 1.003 144 D CA 2.013 56.047 54.000 0.057 0.000 0.867 144 D CB -0.469 40.366 40.800 0.057 0.000 0.926 144 D HN 0.653 nan 8.370 nan 0.000 0.450 145 E N -2.850 117.405 120.200 0.090 0.000 2.731 145 E HA 0.557 4.918 4.350 0.017 0.000 0.248 145 E C -0.284 176.416 176.600 0.168 0.000 1.084 145 E CA 0.051 56.524 56.400 0.122 0.000 0.776 145 E CB 0.370 30.140 29.700 0.117 0.000 1.404 145 E HN 0.349 nan 8.360 nan 0.000 0.395 146 N N 1.862 120.682 118.700 0.200 0.000 2.261 146 N HA 0.145 4.895 4.740 0.017 0.000 0.241 146 N C -0.184 175.546 175.510 0.368 0.000 1.374 146 N CA 0.178 53.420 53.050 0.320 0.000 0.802 146 N CB 1.431 40.028 38.487 0.182 0.000 1.339 146 N HN 0.506 nan 8.380 nan 0.000 0.498 147 T N -3.616 110.941 114.554 0.005 0.000 2.932 147 T HA 0.576 4.936 4.350 0.017 0.000 0.318 147 T C -2.731 171.539 174.700 -0.717 0.000 1.265 147 T CA -0.999 60.739 62.100 -0.603 0.000 1.036 147 T CB 2.389 71.103 68.868 -0.257 0.000 1.209 147 T HN -0.155 nan 8.240 nan 0.000 0.484 148 P HA -0.067 nan 4.420 nan 0.000 0.211 148 P C 1.969 179.162 177.300 -0.178 0.000 1.181 148 P CA 2.748 65.580 63.100 -0.447 0.000 0.929 148 P CB -0.293 31.196 31.700 -0.352 0.000 0.789 149 E N 0.666 120.769 120.200 -0.162 0.000 2.164 149 E HA -0.351 4.010 4.350 0.017 0.000 0.206 149 E C 1.761 178.340 176.600 -0.035 0.000 1.032 149 E CA 2.360 58.711 56.400 -0.081 0.000 0.832 149 E CB -1.525 28.129 29.700 -0.077 0.000 0.742 149 E HN 0.401 nan 8.360 nan 0.000 0.460 150 K N -1.052 119.324 120.400 -0.040 0.000 1.968 150 K HA -0.008 4.322 4.320 0.017 0.000 0.215 150 K C 2.567 179.209 176.600 0.070 0.000 1.040 150 K CA 0.707 57.005 56.287 0.019 0.000 0.959 150 K CB -0.232 32.281 32.500 0.021 0.000 0.740 150 K HN 0.259 nan 8.250 nan 0.000 0.443 151 R N 0.743 121.299 120.500 0.095 0.000 2.196 151 R HA -0.301 4.050 4.340 0.017 0.000 0.259 151 R C 2.190 178.580 176.300 0.151 0.000 1.154 151 R CA 1.899 58.084 56.100 0.143 0.000 0.976 151 R CB -0.459 29.963 30.300 0.202 0.000 0.888 151 R HN 0.368 nan 8.270 nan 0.000 0.453 152 A N 0.425 123.319 122.820 0.125 0.000 1.883 152 A HA -0.247 4.083 4.320 0.017 0.000 0.217 152 A C 2.007 179.700 177.584 0.183 0.000 1.186 152 A CA 1.897 54.015 52.037 0.135 0.000 0.624 152 A CB -0.614 18.420 19.000 0.057 0.000 0.822 152 A HN 0.481 nan 8.150 nan 0.000 0.444 153 E N 0.165 120.454 120.200 0.149 0.000 2.047 153 E HA -0.148 4.213 4.350 0.017 0.000 0.191 153 E C 1.779 178.521 176.600 0.237 0.000 0.987 153 E CA 1.553 58.066 56.400 0.188 0.000 0.799 153 E CB -0.267 29.504 29.700 0.118 0.000 0.752 153 E HN 0.556 nan 8.360 nan 0.000 0.449 154 K N -0.273 120.252 120.400 0.209 0.000 2.632 154 K HA 0.026 4.356 4.320 0.017 0.000 0.196 154 K C 0.919 177.744 176.600 0.375 0.000 1.023 154 K CA 0.223 56.667 56.287 0.262 0.000 1.098 154 K CB -0.040 32.588 32.500 0.213 0.000 0.862 154 K HN 0.238 nan 8.250 nan 0.000 0.504 155 I N -1.744 119.043 120.570 0.361 0.000 3.746 155 I HA -0.088 4.092 4.170 0.017 0.000 0.262 155 I C 1.502 177.951 176.117 0.554 0.000 1.153 155 I CA -0.347 61.178 61.300 0.376 0.000 1.395 155 I CB -0.208 37.974 38.000 0.303 0.000 1.589 155 I HN 0.343 nan 8.210 nan 0.000 0.441 156 W N 2.844 124.320 121.300 0.293 0.000 2.560 156 W HA -0.107 4.564 4.660 0.017 0.000 0.252 156 W C 1.608 178.265 176.519 0.229 0.000 1.242 156 W CA 1.214 58.728 57.345 0.281 0.000 1.242 156 W CB 0.118 29.676 29.460 0.163 0.000 1.136 156 W HN 0.174 nan 8.180 nan 0.000 0.625 157 G N 0.227 109.216 108.800 0.315 0.000 2.456 157 G HA2 -0.265 3.706 3.960 0.017 0.000 0.213 157 G HA3 -0.265 3.706 3.960 0.017 0.000 0.213 157 G C 1.101 175.976 174.900 -0.042 0.000 1.215 157 G CA 0.692 45.845 45.100 0.089 0.000 0.805 157 G HN 0.144 nan 8.290 nan 0.000 0.537 158 F N 0.820 120.661 119.950 -0.182 0.000 2.091 158 F HA 0.000 4.538 4.527 0.018 0.000 0.299 158 F C 2.147 177.681 175.800 -0.444 0.000 1.103 158 F CA 0.800 58.584 58.000 -0.361 0.000 1.228 158 F CB -0.844 37.827 39.000 -0.549 0.000 0.984 158 F HN 0.037 nan 8.300 nan 0.000 0.477 159 F N 0.792 120.761 119.950 0.032 0.000 2.788 159 F HA 0.181 4.718 4.527 0.017 0.000 0.300 159 F C 1.904 177.555 175.800 -0.248 0.000 1.229 159 F CA 0.259 58.177 58.000 -0.137 0.000 1.446 159 F CB -1.495 37.379 39.000 -0.211 0.000 1.118 159 F HN 0.095 nan 8.300 nan 0.000 0.579 160 G N 0.722 109.446 108.800 -0.126 0.000 2.616 160 G HA2 -0.427 3.543 3.960 0.017 0.000 0.361 160 G HA3 -0.427 3.543 3.960 0.017 0.000 0.361 160 G C 0.629 175.393 174.900 -0.226 0.000 1.361 160 G CA 0.262 45.267 45.100 -0.158 0.000 0.969 160 G HN 0.399 nan 8.290 nan 0.000 0.528 161 K N -0.085 120.223 120.400 -0.153 0.000 4.082 161 K HA -0.198 4.133 4.320 0.017 0.000 0.273 161 K C 0.239 176.706 176.600 -0.222 0.000 0.774 161 K CA 1.029 57.233 56.287 -0.139 0.000 0.637 161 K CB -0.682 31.753 32.500 -0.110 0.000 1.857 161 K HN 0.471 nan 8.250 nan 0.000 0.421 162 K N 1.761 122.051 120.400 -0.183 0.000 1.981 162 K HA -0.079 4.251 4.320 0.017 0.000 0.220 162 K C 0.375 177.054 176.600 0.132 0.000 1.176 162 K CA 0.031 56.246 56.287 -0.119 0.000 1.181 162 K CB 0.199 32.747 32.500 0.079 0.000 1.218 162 K HN 0.218 nan 8.250 nan 0.000 0.260 163 D N 1.835 122.311 120.400 0.127 0.000 2.178 163 D HA -0.138 4.513 4.640 0.017 0.000 0.201 163 D C -0.155 176.336 176.300 0.318 0.000 0.980 163 D CA 0.959 55.083 54.000 0.206 0.000 0.842 163 D CB 0.113 41.032 40.800 0.197 0.000 0.948 163 D HN 0.452 nan 8.370 nan 0.000 0.472 164 D N 0.063 120.814 120.400 0.584 0.000 2.686 164 D HA -0.202 4.449 4.640 0.017 0.000 0.235 164 D C 0.283 176.710 176.300 0.212 0.000 1.160 164 D CA 0.853 55.049 54.000 0.327 0.000 0.645 164 D CB -0.552 40.371 40.800 0.205 0.000 1.039 164 D HN 0.386 nan 8.370 nan 0.000 0.423 165 D N -1.204 119.385 120.400 0.315 0.000 2.167 165 D HA 0.038 4.689 4.640 0.017 0.000 0.191 165 D C -0.116 176.342 176.300 0.263 0.000 1.452 165 D CA 0.454 54.578 54.000 0.206 0.000 1.235 165 D CB 0.631 41.521 40.800 0.151 0.000 2.541 165 D HN 0.034 nan 8.370 nan 0.000 0.275 166 K N -0.133 120.473 120.400 0.343 0.000 2.555 166 K HA 0.649 4.980 4.320 0.017 0.000 0.279 166 K C -1.962 174.777 176.600 0.233 0.000 0.986 166 K CA -0.579 55.888 56.287 0.299 0.000 0.880 166 K CB 2.517 35.111 32.500 0.157 0.000 1.474 166 K HN 0.022 nan 8.250 nan 0.000 0.433 167 L N 0.920 122.267 121.223 0.207 0.000 2.620 167 L HA 0.440 4.790 4.340 0.017 0.000 0.261 167 L C -0.864 176.096 176.870 0.149 0.000 0.978 167 L CA 0.001 54.897 54.840 0.093 0.000 0.897 167 L CB 1.749 43.841 42.059 0.055 0.000 1.207 167 L HN 0.608 nan 8.230 nan 0.000 0.425 168 T N 1.138 115.759 114.554 0.110 0.000 2.813 168 T HA 0.076 4.436 4.350 0.017 0.000 0.297 168 T C 1.087 175.827 174.700 0.067 0.000 1.036 168 T CA 0.671 62.837 62.100 0.111 0.000 1.044 168 T CB 0.918 69.815 68.868 0.048 0.000 0.993 168 T HN 0.843 nan 8.240 nan 0.000 0.535 169 E N 1.515 121.620 120.200 -0.159 0.000 2.204 169 E HA -0.144 4.216 4.350 0.017 0.000 0.195 169 E C 1.971 178.409 176.600 -0.271 0.000 0.990 169 E CA 1.225 57.205 56.400 -0.699 0.000 0.821 169 E CB -0.031 28.952 29.700 -1.196 0.000 0.750 169 E HN 0.614 nan 8.360 nan 0.000 0.477 170 K N 0.800 121.124 120.400 -0.126 0.000 1.973 170 K HA -0.224 4.107 4.320 0.017 0.000 0.212 170 K C 1.887 178.494 176.600 0.013 0.000 1.047 170 K CA 2.034 58.291 56.287 -0.051 0.000 0.937 170 K CB -0.119 32.364 32.500 -0.029 0.000 0.721 170 K HN 0.159 nan 8.250 nan 0.000 0.440 171 E N -0.338 119.889 120.200 0.046 0.000 2.267 171 E HA -0.208 4.153 4.350 0.017 0.000 0.197 171 E C 1.818 178.532 176.600 0.191 0.000 0.998 171 E CA 1.086 57.548 56.400 0.103 0.000 0.830 171 E CB -0.239 29.521 29.700 0.101 0.000 0.751 171 E HN 0.343 nan 8.360 nan 0.000 0.491 172 F N 1.184 121.131 119.950 -0.005 0.000 2.094 172 F HA -0.025 4.512 4.527 0.017 0.000 0.291 172 F C 1.998 177.841 175.800 0.073 0.000 1.109 172 F CA 1.134 59.140 58.000 0.011 0.000 1.221 172 F CB 0.022 38.995 39.000 -0.044 0.000 1.014 172 F HN -0.141 nan 8.300 nan 0.000 0.473 173 I N 0.239 120.912 120.570 0.173 0.000 2.454 173 I HA -0.241 3.940 4.170 0.017 0.000 0.254 173 I C 1.982 178.103 176.117 0.007 0.000 1.156 173 I CA 1.376 62.724 61.300 0.080 0.000 1.433 173 I CB -0.579 37.455 38.000 0.057 0.000 1.082 173 I HN 0.301 nan 8.210 nan 0.000 0.432 174 E N 0.991 121.202 120.200 0.017 0.000 2.051 174 E HA -0.089 4.272 4.350 0.017 0.000 0.189 174 E C 2.400 178.985 176.600 -0.024 0.000 0.979 174 E CA 1.105 57.505 56.400 0.000 0.000 0.803 174 E CB -0.320 29.387 29.700 0.012 0.000 0.761 174 E HN 0.545 nan 8.360 nan 0.000 0.451 175 G N 0.921 109.721 108.800 0.000 0.000 2.408 175 G HA2 -0.241 3.729 3.960 0.017 0.000 0.217 175 G HA3 -0.241 3.729 3.960 0.017 0.000 0.217 175 G C 1.633 176.423 174.900 -0.183 0.000 1.150 175 G CA 1.316 46.359 45.100 -0.095 0.000 0.776 175 G HN 0.166 nan 8.290 nan 0.000 0.542 176 T N 1.131 115.575 114.554 -0.183 0.000 2.701 176 T HA -0.004 4.357 4.350 0.017 0.000 0.263 176 T C 2.347 176.961 174.700 -0.142 0.000 1.040 176 T CA 0.747 62.707 62.100 -0.234 0.000 1.147 176 T CB -0.226 68.448 68.868 -0.324 0.000 0.865 176 T HN 0.098 nan 8.240 nan 0.000 0.426 177 L N 0.323 121.493 121.223 -0.089 0.000 2.027 177 L HA -0.073 4.278 4.340 0.017 0.000 0.206 177 L C 2.847 179.683 176.870 -0.056 0.000 1.074 177 L CA 1.183 55.993 54.840 -0.051 0.000 0.745 177 L CB -0.659 41.386 42.059 -0.023 0.000 0.898 177 L HN 0.283 nan 8.230 nan 0.000 0.433 178 A N 0.017 122.800 122.820 -0.062 0.000 1.848 178 A HA -0.241 4.089 4.320 0.017 0.000 0.211 178 A C 1.182 178.726 177.584 -0.066 0.000 1.225 178 A CA 1.367 53.371 52.037 -0.055 0.000 0.637 178 A CB -0.838 18.129 19.000 -0.054 0.000 0.867 178 A HN 0.520 nan 8.150 nan 0.000 0.463 179 N N 0.458 119.106 118.700 -0.088 0.000 2.411 179 N HA 0.262 5.013 4.740 0.017 0.000 0.259 179 N C 0.263 175.686 175.510 -0.145 0.000 1.103 179 N CA 0.634 53.630 53.050 -0.090 0.000 0.954 179 N CB 0.900 39.354 38.487 -0.055 0.000 1.085 179 N HN 0.348 nan 8.380 nan 0.000 0.485 180 K N 2.869 123.200 120.400 -0.115 0.000 2.589 180 K HA -0.039 4.292 4.320 0.017 0.000 0.204 180 K C 1.120 177.618 176.600 -0.170 0.000 1.029 180 K CA 0.560 56.769 56.287 -0.130 0.000 1.177 180 K CB -0.175 32.276 32.500 -0.083 0.000 0.902 180 K HN 0.803 nan 8.250 nan 0.000 0.501 181 E N 0.403 120.461 120.200 -0.236 0.000 2.102 181 E HA -0.014 4.346 4.350 0.017 0.000 0.190 181 E C 1.803 178.095 176.600 -0.513 0.000 0.971 181 E CA 1.013 57.230 56.400 -0.306 0.000 0.821 181 E CB -0.113 29.439 29.700 -0.248 0.000 0.777 181 E HN 0.580 nan 8.360 nan 0.000 0.460 182 I N -0.316 119.817 120.570 -0.729 0.000 2.252 182 I HA -0.127 4.053 4.170 0.017 0.000 0.245 182 I C 2.185 178.076 176.117 -0.377 0.000 1.102 182 I CA 1.142 62.012 61.300 -0.716 0.000 1.385 182 I CB -0.341 37.161 38.000 -0.829 0.000 1.064 182 I HN 0.243 nan 8.210 nan 0.000 0.414 183 L N 2.136 123.173 121.223 -0.309 0.000 2.013 183 L HA -0.256 4.094 4.340 0.017 0.000 0.212 183 L C 2.914 179.668 176.870 -0.194 0.000 1.073 183 L CA 2.281 56.992 54.840 -0.214 0.000 0.753 183 L CB -0.943 41.019 42.059 -0.162 0.000 0.890 183 L HN 0.355 nan 8.230 nan 0.000 0.432 184 R N -0.138 120.248 120.500 -0.190 0.000 2.091 184 R HA -0.171 4.179 4.340 0.017 0.000 0.238 184 R C 2.100 178.306 176.300 -0.158 0.000 1.136 184 R CA 2.097 58.103 56.100 -0.157 0.000 0.959 184 R CB -0.651 29.569 30.300 -0.133 0.000 0.856 184 R HN 0.522 nan 8.270 nan 0.000 0.437 185 L N 0.790 121.908 121.223 -0.175 0.000 1.909 185 L HA -0.179 4.171 4.340 0.017 0.000 0.216 185 L C 2.638 179.465 176.870 -0.071 0.000 1.097 185 L CA 1.353 56.124 54.840 -0.115 0.000 0.777 185 L CB -0.851 41.123 42.059 -0.141 0.000 0.887 185 L HN 0.221 nan 8.230 nan 0.000 0.432 186 I N -1.109 119.424 120.570 -0.062 0.000 2.292 186 I HA -0.331 3.850 4.170 0.017 0.000 0.255 186 I C 1.000 177.168 176.117 0.085 0.000 1.078 186 I CA 1.562 62.865 61.300 0.006 0.000 1.365 186 I CB -0.808 37.098 38.000 -0.156 0.000 1.049 186 I HN 0.329 nan 8.210 nan 0.000 0.439 187 Q N 0.652 120.352 119.800 -0.168 0.000 2.235 187 Q HA 0.508 4.858 4.340 0.017 0.000 0.256 187 Q C 0.106 175.769 176.000 -0.563 0.000 0.951 187 Q CA -1.000 54.446 55.803 -0.596 0.000 0.890 187 Q CB 1.181 29.401 28.738 -0.865 0.000 1.279 187 Q HN 0.398 nan 8.270 nan 0.000 0.444 188 F N -0.121 119.886 119.950 0.094 0.000 2.576 188 F HA -0.079 4.458 4.527 0.017 0.000 0.283 188 F C 0.697 176.471 175.800 -0.045 0.000 1.226 188 F CA -0.476 57.502 58.000 -0.036 0.000 1.314 188 F CB -0.003 38.970 39.000 -0.044 0.000 1.278 188 F HN 0.379 nan 8.300 nan 0.000 0.536 189 E N 2.108 122.382 120.200 0.124 0.000 1.963 189 E HA 0.320 4.680 4.350 0.017 0.000 0.274 189 E C -2.306 174.383 176.600 0.147 0.000 1.061 189 E CA -2.063 54.370 56.400 0.056 0.000 0.847 189 E CB -0.175 29.512 29.700 -0.023 0.000 1.083 189 E HN 0.360 nan 8.360 nan 0.000 0.402 190 P HA 0.000 nan 4.420 nan 0.000 0.216 190 P CA 0.000 63.189 63.100 0.148 0.000 0.800 190 P CB 0.000 31.779 31.700 0.132 0.000 0.726