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 2awd_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLIVTVTXNP SIDISYLLDH LKLDTVNRTS QVTKTPGGKG LNVTRVIHDL DATA SEQUENCE GGDVIATGVL GGFHGAFIAN ELKKANIPQA FTSIKEETRD SIAILHEGNQ DATA SEQUENCE TEILEAGPTV SPEEISNFLE NFDQLIKQAE IVTISGSLAK GLPSDFYQEL DATA SEQUENCE VQKAHAQEVK VLLDTSGDSL RQVLQGPWKP YLIKPNLEEL EGLLGQDFSE DATA SEQUENCE NPLAAVQTAL TKPXFAGIEW IVISLGKDGA IAKHHDQFYR VKIPTIQAKN DATA SEQUENCE PVGSGDATIA GLAYGLAKDA PAAELLKWGX AAGXANAQER XTGHVDVENV DATA SEQUENCE KKHLXNIQVV EIAKEG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.546 174.600 -0.090 0.000 1.055 0 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 0 S CB 0.000 63.131 63.200 -0.114 0.000 0.593 1 L N 2.823 123.999 121.223 -0.079 0.000 2.367 1 L HA 0.634 4.974 4.340 0.000 0.000 0.275 1 L C -0.799 176.028 176.870 -0.072 0.000 1.129 1 L CA -0.027 54.773 54.840 -0.067 0.000 0.839 1 L CB 0.150 42.169 42.059 -0.066 0.000 1.133 1 L HN 0.719 nan 8.230 nan 0.000 0.453 2 I N 5.681 126.220 120.570 -0.052 0.000 2.339 2 I HA 0.305 4.476 4.170 0.000 0.000 0.290 2 I C -0.639 175.459 176.117 -0.033 0.000 0.994 2 I CA -0.754 60.520 61.300 -0.043 0.000 1.191 2 I CB 1.670 39.656 38.000 -0.024 0.000 1.343 2 I HN 0.231 nan 8.210 nan 0.000 0.458 3 V N 5.099 124.990 119.914 -0.038 0.000 2.383 3 V HA 0.291 4.412 4.120 0.000 0.000 0.275 3 V C 0.491 176.598 176.094 0.021 0.000 1.036 3 V CA -0.488 61.797 62.300 -0.025 0.000 0.889 3 V CB 1.443 33.231 31.823 -0.059 0.000 0.985 3 V HN 0.842 nan 8.190 nan 0.000 0.459 4 T N 2.659 117.225 114.554 0.021 0.000 2.875 4 T HA 0.690 5.041 4.350 0.000 0.000 0.284 4 T C -0.541 174.198 174.700 0.064 0.000 0.995 4 T CA -0.660 61.465 62.100 0.043 0.000 1.060 4 T CB 1.567 70.460 68.868 0.041 0.000 0.967 4 T HN 0.268 nan 8.240 nan 0.000 0.476 5 V N 3.798 123.770 119.914 0.096 0.000 2.384 5 V HA 0.568 4.688 4.120 0.000 0.000 0.287 5 V C 0.356 176.520 176.094 0.116 0.000 1.020 5 V CA -0.514 61.867 62.300 0.135 0.000 0.850 5 V CB 1.315 33.244 31.823 0.176 0.000 0.987 5 V HN 1.204 nan 8.190 nan 0.000 0.436 9 P HA 0.247 nan 4.420 nan 0.000 0.270 9 P C -0.565 176.745 177.300 0.017 0.000 1.223 9 P CA 0.099 63.229 63.100 0.051 0.000 0.785 9 P CB 0.820 32.536 31.700 0.028 0.000 0.923 10 S N -0.006 115.709 115.700 0.025 0.000 2.588 10 S HA 0.580 5.051 4.470 0.000 0.000 0.275 10 S C -0.239 174.388 174.600 0.046 0.000 1.130 10 S CA -1.007 57.206 58.200 0.021 0.000 0.855 10 S CB 0.847 64.056 63.200 0.015 0.000 1.116 10 S HN 0.270 nan 8.310 nan 0.000 0.472 11 I N 2.042 122.646 120.570 0.056 0.000 2.363 11 I HA 0.191 4.361 4.170 0.000 0.000 0.292 11 I C -0.603 175.531 176.117 0.028 0.000 1.075 11 I CA -0.298 61.049 61.300 0.079 0.000 1.333 11 I CB 0.117 38.156 38.000 0.064 0.000 1.415 11 I HN 0.540 nan 8.210 nan 0.000 0.502 12 D N 8.036 128.455 120.400 0.032 0.000 2.352 12 D HA 0.333 4.973 4.640 0.000 0.000 0.245 12 D C 0.058 176.332 176.300 -0.043 0.000 1.224 12 D CA 0.113 54.113 54.000 0.000 0.000 0.879 12 D CB 0.830 41.638 40.800 0.013 0.000 1.057 12 D HN 0.315 nan 8.370 nan 0.000 0.491 13 I N 2.123 122.635 120.570 -0.097 0.000 2.315 13 I HA 0.144 4.314 4.170 0.000 0.000 0.291 13 I C 0.228 176.157 176.117 -0.314 0.000 1.006 13 I CA -0.478 60.681 61.300 -0.236 0.000 1.265 13 I CB 0.843 38.688 38.000 -0.259 0.000 1.387 13 I HN 0.161 nan 8.210 nan 0.000 0.475 14 S N 5.684 121.173 115.700 -0.352 0.000 2.473 14 S HA 0.628 5.098 4.470 0.000 0.000 0.307 14 S C -0.993 173.394 174.600 -0.355 0.000 1.094 14 S CA -0.815 57.225 58.200 -0.267 0.000 1.070 14 S CB 0.997 64.140 63.200 -0.094 0.000 1.019 14 S HN 0.398 nan 8.310 nan 0.000 0.480 15 Y N 1.928 122.247 120.300 0.031 0.000 2.328 15 Y HA 0.459 5.009 4.550 0.000 0.000 0.336 15 Y C -0.181 175.745 175.900 0.044 0.000 0.960 15 Y CA -1.116 57.001 58.100 0.030 0.000 1.134 15 Y CB 1.300 39.772 38.460 0.019 0.000 1.166 15 Y HN 0.494 nan 8.280 nan 0.000 0.464 16 L N 5.879 127.213 121.223 0.185 0.000 2.260 16 L HA 0.490 4.830 4.340 0.000 0.000 0.289 16 L C -0.777 176.176 176.870 0.138 0.000 1.057 16 L CA -0.441 54.483 54.840 0.141 0.000 0.811 16 L CB 0.461 42.578 42.059 0.097 0.000 1.184 16 L HN 0.506 nan 8.230 nan 0.000 0.429 17 L N 2.417 123.724 121.223 0.140 0.000 2.362 17 L HA 0.328 4.669 4.340 0.000 0.000 0.275 17 L C 0.471 177.429 176.870 0.147 0.000 0.998 17 L CA -0.808 54.103 54.840 0.117 0.000 0.820 17 L CB 1.953 44.061 42.059 0.082 0.000 1.270 17 L HN 0.538 nan 8.230 nan 0.000 0.415 18 D N -0.848 119.635 120.400 0.138 0.000 2.178 18 D HA -0.114 4.526 4.640 0.000 0.000 0.202 18 D C 0.258 176.752 176.300 0.324 0.000 0.974 18 D CA 1.363 55.472 54.000 0.181 0.000 0.841 18 D CB 0.055 40.934 40.800 0.133 0.000 0.953 18 D HN 0.433 nan 8.370 nan 0.000 0.478 19 H N -1.226 117.879 119.070 0.058 0.000 2.667 19 H HA 0.505 5.062 4.556 0.001 0.000 0.353 19 H C -1.490 173.850 175.328 0.021 0.000 1.072 19 H CA -1.234 54.847 56.048 0.056 0.000 1.214 19 H CB 1.647 31.425 29.762 0.028 0.000 1.600 19 H HN 0.013 nan 8.280 nan 0.000 0.527 20 L N 3.575 124.810 121.223 0.020 0.000 2.272 20 L HA 0.422 4.762 4.340 0.000 0.000 0.289 20 L C -0.825 176.000 176.870 -0.075 0.000 1.032 20 L CA -0.304 54.458 54.840 -0.130 0.000 0.810 20 L CB 0.388 42.133 42.059 -0.524 0.000 1.205 20 L HN 0.463 nan 8.230 nan 0.000 0.422 21 K N 6.035 126.408 120.400 -0.046 0.000 2.367 21 K HA 0.405 4.725 4.320 0.000 0.000 0.263 21 K C -1.056 175.519 176.600 -0.042 0.000 1.000 21 K CA -0.952 55.325 56.287 -0.018 0.000 0.891 21 K CB 1.542 34.053 32.500 0.017 0.000 1.117 21 K HN 0.399 nan 8.250 nan 0.000 0.443 22 L N 2.511 123.711 121.223 -0.039 0.000 2.439 22 L HA 0.008 4.349 4.340 0.000 0.000 0.269 22 L C 0.960 177.813 176.870 -0.028 0.000 1.179 22 L CA 0.876 55.693 54.840 -0.039 0.000 0.828 22 L CB -0.068 41.973 42.059 -0.030 0.000 1.106 22 L HN 0.715 nan 8.230 nan 0.000 0.467 23 D N 0.063 120.445 120.400 -0.031 0.000 2.945 23 D HA -0.204 4.436 4.640 0.000 0.000 0.225 23 D C -0.214 176.071 176.300 -0.024 0.000 1.158 23 D CA 1.371 55.356 54.000 -0.025 0.000 0.805 23 D CB -0.659 40.131 40.800 -0.017 0.000 1.098 23 D HN 0.709 nan 8.370 nan 0.000 0.426 24 T N -1.812 112.723 114.554 -0.031 0.000 2.840 24 T HA 0.460 4.810 4.350 0.000 0.000 0.317 24 T C -0.845 173.830 174.700 -0.041 0.000 1.401 24 T CA -0.372 61.710 62.100 -0.029 0.000 1.028 24 T CB 1.540 70.396 68.868 -0.019 0.000 1.317 24 T HN -0.129 nan 8.240 nan 0.000 0.495 25 V N 4.709 124.599 119.914 -0.040 0.000 2.521 25 V HA 0.309 4.429 4.120 0.000 0.000 0.286 25 V C 0.430 176.492 176.094 -0.054 0.000 1.034 25 V CA -0.147 62.123 62.300 -0.051 0.000 1.045 25 V CB 0.494 32.291 31.823 -0.042 0.000 0.974 25 V HN 0.693 nan 8.190 nan 0.000 0.480 26 N N 5.621 124.274 118.700 -0.079 0.000 2.417 26 N HA 0.453 5.193 4.740 0.000 0.000 0.274 26 N C -0.595 174.859 175.510 -0.093 0.000 0.987 26 N CA -0.672 52.331 53.050 -0.079 0.000 0.912 26 N CB 2.117 40.542 38.487 -0.102 0.000 1.177 26 N HN 0.557 nan 8.380 nan 0.000 0.490 27 R N 0.675 121.140 120.500 -0.059 0.000 2.474 27 R HA 0.555 4.895 4.340 0.000 0.000 0.295 27 R C -0.264 176.019 176.300 -0.029 0.000 0.980 27 R CA -0.470 55.600 56.100 -0.048 0.000 0.934 27 R CB 1.985 32.268 30.300 -0.029 0.000 1.101 27 R HN 0.382 nan 8.270 nan 0.000 0.469 28 T N -0.631 113.914 114.554 -0.015 0.000 2.840 28 T HA 0.172 4.522 4.350 0.000 0.000 0.317 28 T C -0.070 174.662 174.700 0.054 0.000 1.401 28 T CA -0.577 61.541 62.100 0.030 0.000 1.028 28 T CB 1.376 70.282 68.868 0.064 0.000 1.317 28 T HN 0.593 nan 8.240 nan 0.000 0.495 29 S N 1.775 117.510 115.700 0.058 0.000 2.629 29 S HA 0.202 4.672 4.470 0.000 0.000 0.236 29 S C 0.249 174.891 174.600 0.071 0.000 1.010 29 S CA -0.473 57.763 58.200 0.060 0.000 0.981 29 S CB 0.181 63.404 63.200 0.038 0.000 0.919 29 S HN 0.672 nan 8.310 nan 0.000 0.514 30 Q N 2.293 122.147 119.800 0.090 0.000 2.844 30 Q HA 0.382 4.722 4.340 0.000 0.000 0.235 30 Q C -0.943 175.121 176.000 0.107 0.000 1.336 30 Q CA -0.023 55.831 55.803 0.085 0.000 1.026 30 Q CB 0.663 29.452 28.738 0.085 0.000 1.513 30 Q HN 0.305 nan 8.270 nan 0.000 0.577 31 V N 1.297 121.250 119.914 0.065 0.000 2.638 31 V HA 0.538 4.659 4.120 0.000 0.000 0.306 31 V C 0.092 176.159 176.094 -0.046 0.000 1.052 31 V CA -0.813 61.483 62.300 -0.007 0.000 0.885 31 V CB 2.026 33.873 31.823 0.040 0.000 0.999 31 V HN 0.652 nan 8.190 nan 0.000 0.424 32 T N 1.192 115.684 114.554 -0.103 0.000 2.876 32 T HA 0.713 5.063 4.350 0.000 0.000 0.289 32 T C -0.953 173.700 174.700 -0.079 0.000 1.014 32 T CA -0.948 61.117 62.100 -0.058 0.000 0.986 32 T CB 1.977 70.823 68.868 -0.036 0.000 1.021 32 T HN 0.599 nan 8.240 nan 0.000 0.458 33 K N 2.273 122.674 120.400 0.001 0.000 2.376 33 K HA 0.668 4.988 4.320 0.000 0.000 0.257 33 K C -0.953 175.738 176.600 0.151 0.000 0.939 33 K CA -0.825 55.489 56.287 0.044 0.000 0.809 33 K CB 2.322 34.832 32.500 0.016 0.000 1.121 33 K HN 0.721 nan 8.250 nan 0.000 0.425 34 T N 2.608 117.233 114.554 0.118 0.000 2.909 34 T HA 0.350 4.700 4.350 0.000 0.000 0.299 34 T C -2.815 171.943 174.700 0.097 0.000 1.073 34 T CA -1.831 60.323 62.100 0.089 0.000 0.999 34 T CB 1.939 70.828 68.868 0.035 0.000 1.098 34 T HN 0.231 nan 8.240 nan 0.000 0.477 35 P HA 0.377 nan 4.420 nan 0.000 0.263 35 P C -0.140 177.191 177.300 0.051 0.000 1.195 35 P CA 0.317 63.444 63.100 0.046 0.000 0.762 35 P CB 0.380 32.082 31.700 0.004 0.000 0.799 36 G N 1.216 110.049 108.800 0.055 0.000 2.921 36 G HA2 0.733 4.693 3.960 0.000 0.000 0.291 36 G HA3 0.733 4.693 3.960 0.000 0.000 0.291 36 G C -0.608 174.329 174.900 0.061 0.000 1.370 36 G CA -0.602 44.531 45.100 0.055 0.000 0.847 36 G HN 0.726 nan 8.290 nan 0.000 0.532 37 G N -1.070 107.765 108.800 0.058 0.000 2.788 37 G HA2 -0.089 3.872 3.960 0.000 0.000 0.686 37 G HA3 -0.089 3.872 3.960 0.000 0.000 0.686 37 G C 0.483 175.427 174.900 0.075 0.000 1.147 37 G CA 0.303 45.444 45.100 0.068 0.000 0.755 37 G HN 0.764 nan 8.290 nan 0.000 0.634 38 K N 0.845 121.287 120.400 0.071 0.000 2.074 38 K HA -0.110 4.211 4.320 0.000 0.000 0.209 38 K C 2.798 179.439 176.600 0.068 0.000 1.048 38 K CA 1.937 58.262 56.287 0.064 0.000 0.926 38 K CB -0.232 32.303 32.500 0.059 0.000 0.713 38 K HN 0.789 nan 8.250 nan 0.000 0.444 39 G N 0.809 109.658 108.800 0.082 0.000 2.448 39 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 39 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 39 G C 1.384 176.344 174.900 0.101 0.000 1.127 39 G CA 0.458 45.609 45.100 0.086 0.000 0.766 39 G HN 0.116 nan 8.290 nan 0.000 0.552 40 L N 0.053 121.345 121.223 0.115 0.000 2.209 40 L HA 0.050 4.390 4.340 0.000 0.000 0.207 40 L C 2.529 179.450 176.870 0.084 0.000 1.094 40 L CA 0.193 55.103 54.840 0.117 0.000 0.790 40 L CB -0.268 41.866 42.059 0.126 0.000 0.932 40 L HN 0.079 nan 8.230 nan 0.000 0.447 41 N N 0.105 118.849 118.700 0.074 0.000 2.069 41 N HA -0.176 4.565 4.740 0.000 0.000 0.191 41 N C 1.864 177.412 175.510 0.062 0.000 1.031 41 N CA 1.331 54.420 53.050 0.065 0.000 0.852 41 N CB -0.701 37.820 38.487 0.057 0.000 1.018 41 N HN 0.067 nan 8.380 nan 0.000 0.423 42 V N 1.198 121.147 119.914 0.058 0.000 2.255 42 V HA -0.253 3.867 4.120 0.000 0.000 0.247 42 V C 2.239 178.366 176.094 0.056 0.000 1.051 42 V CA 2.095 64.425 62.300 0.050 0.000 1.018 42 V CB -1.166 30.683 31.823 0.044 0.000 0.641 42 V HN 0.370 nan 8.190 nan 0.000 0.445 43 T N -0.080 114.513 114.554 0.066 0.000 2.665 43 T HA -0.265 4.085 4.350 0.000 0.000 0.268 43 T C 2.030 176.780 174.700 0.083 0.000 1.035 43 T CA 1.985 64.126 62.100 0.070 0.000 1.151 43 T CB -0.302 68.611 68.868 0.075 0.000 0.862 43 T HN 0.460 nan 8.240 nan 0.000 0.438 44 R N 0.271 120.819 120.500 0.080 0.000 2.092 44 R HA 0.017 4.357 4.340 0.000 0.000 0.231 44 R C 2.560 178.932 176.300 0.121 0.000 1.119 44 R CA 0.827 56.987 56.100 0.100 0.000 0.970 44 R CB -0.633 29.719 30.300 0.088 0.000 0.864 44 R HN 0.236 nan 8.270 nan 0.000 0.440 45 V N 1.409 121.371 119.914 0.079 0.000 2.358 45 V HA -0.220 3.900 4.120 0.000 0.000 0.246 45 V C 2.232 178.326 176.094 0.001 0.000 1.047 45 V CA 1.673 63.994 62.300 0.036 0.000 1.035 45 V CB -0.401 31.433 31.823 0.019 0.000 0.658 45 V HN 0.260 nan 8.190 nan 0.000 0.452 46 I N -0.531 120.053 120.570 0.023 0.000 2.163 46 I HA -0.316 3.854 4.170 0.000 0.000 0.243 46 I C 2.575 178.700 176.117 0.013 0.000 1.085 46 I CA 2.052 63.353 61.300 0.003 0.000 1.347 46 I CB -0.690 37.338 38.000 0.047 0.000 1.044 46 I HN 0.436 nan 8.210 nan 0.000 0.408 47 H N 1.113 120.171 119.070 -0.020 0.000 2.319 47 H HA -0.204 4.352 4.556 0.000 0.000 0.299 47 H C 1.724 177.035 175.328 -0.028 0.000 1.092 47 H CA 2.066 58.108 56.048 -0.012 0.000 1.302 47 H CB 0.076 29.845 29.762 0.012 0.000 1.373 47 H HN 0.300 nan 8.280 nan 0.000 0.497 48 D N 0.680 121.098 120.400 0.030 0.000 2.123 48 D HA -0.136 4.504 4.640 0.000 0.000 0.196 48 D C 2.488 178.699 176.300 -0.149 0.000 0.992 48 D CA 0.668 54.645 54.000 -0.039 0.000 0.833 48 D CB -0.345 40.462 40.800 0.012 0.000 0.954 48 D HN 0.385 nan 8.370 nan 0.000 0.455 49 L N -0.727 120.356 121.223 -0.232 0.000 2.275 49 L HA 0.016 4.356 4.340 0.000 0.000 0.215 49 L C 1.627 178.228 176.870 -0.448 0.000 1.119 49 L CA 0.909 55.479 54.840 -0.451 0.000 0.790 49 L CB -0.197 41.378 42.059 -0.807 0.000 0.919 49 L HN 0.217 nan 8.230 nan 0.000 0.443 50 G N -0.739 107.899 108.800 -0.270 0.000 2.148 50 G HA2 -0.176 3.784 3.960 0.000 0.000 0.203 50 G HA3 -0.176 3.784 3.960 0.000 0.000 0.203 50 G C 0.474 175.371 174.900 -0.006 0.000 0.993 50 G CA -0.325 44.688 45.100 -0.146 0.000 0.661 50 G HN 0.512 nan 8.290 nan 0.000 0.518 51 G N -0.426 108.387 108.800 0.023 0.000 2.606 51 G HA2 0.444 4.405 3.960 0.000 0.000 0.252 51 G HA3 0.444 4.405 3.960 0.000 0.000 0.252 51 G C -0.446 174.486 174.900 0.053 0.000 1.206 51 G CA 0.286 45.474 45.100 0.146 0.000 0.861 51 G HN 0.232 nan 8.290 nan 0.000 0.561 52 D N -0.118 120.301 120.400 0.032 0.000 2.393 52 D HA 0.334 4.974 4.640 0.000 0.000 0.232 52 D C -0.483 175.831 176.300 0.023 0.000 1.192 52 D CA -0.022 53.988 54.000 0.017 0.000 0.882 52 D CB 0.974 41.763 40.800 -0.018 0.000 1.038 52 D HN 0.105 nan 8.370 nan 0.000 0.499 53 V N 5.164 125.111 119.914 0.055 0.000 2.769 53 V HA 0.629 4.750 4.120 0.000 0.000 0.312 53 V C -0.871 175.242 176.094 0.031 0.000 1.061 53 V CA -0.894 61.433 62.300 0.046 0.000 0.931 53 V CB 2.049 33.916 31.823 0.075 0.000 1.010 53 V HN 0.535 nan 8.190 nan 0.000 0.433 54 I N 4.753 125.323 120.570 0.000 0.000 2.569 54 I HA 0.802 4.972 4.170 0.000 0.000 0.290 54 I C -0.164 175.925 176.117 -0.047 0.000 1.088 54 I CA -0.547 60.742 61.300 -0.020 0.000 1.047 54 I CB 1.840 39.818 38.000 -0.037 0.000 1.237 54 I HN 0.778 nan 8.210 nan 0.000 0.421 55 A N 5.129 127.911 122.820 -0.064 0.000 2.301 55 A HA 0.713 5.033 4.320 0.000 0.000 0.298 55 A C -0.282 176.977 177.584 -0.542 0.000 1.185 55 A CA -0.209 51.730 52.037 -0.162 0.000 0.830 55 A CB 1.222 20.235 19.000 0.022 0.000 1.112 55 A HN 0.704 nan 8.150 nan 0.000 0.508 56 T N 0.520 114.744 114.554 -0.550 0.000 2.888 56 T HA 0.860 5.211 4.350 0.000 0.000 0.288 56 T C 0.202 174.597 174.700 -0.509 0.000 1.063 56 T CA 0.538 62.224 62.100 -0.690 0.000 1.010 56 T CB 1.571 70.377 68.868 -0.104 0.000 1.214 56 T HN 2.253 nan 8.240 nan 0.000 0.533 57 G N -0.093 108.684 108.800 -0.038 0.000 2.334 57 G HA2 0.371 4.331 3.960 0.000 0.000 0.249 57 G HA3 0.371 4.331 3.960 0.000 0.000 0.249 57 G C -1.308 173.866 174.900 0.455 0.000 1.327 57 G CA 0.030 45.287 45.100 0.261 0.000 0.979 57 G HN 1.609 nan 8.290 nan 0.000 0.471 58 V N -1.717 118.415 119.914 0.363 0.000 2.735 58 V HA 0.920 5.041 4.120 0.000 0.000 0.310 58 V C -0.343 175.855 176.094 0.173 0.000 1.061 58 V CA -0.982 61.470 62.300 0.253 0.000 0.913 58 V CB 1.523 33.365 31.823 0.031 0.000 1.005 58 V HN 0.916 nan 8.190 nan 0.000 0.428 59 L N 3.691 124.974 121.223 0.101 0.000 2.410 59 L HA 0.912 5.252 4.340 0.000 0.000 0.270 59 L C 0.314 177.178 176.870 -0.010 0.000 0.983 59 L CA -0.410 54.408 54.840 -0.038 0.000 0.822 59 L CB 2.305 44.257 42.059 -0.177 0.000 1.285 59 L HN 1.002 nan 8.230 nan 0.000 0.409 60 G N 0.774 109.563 108.800 -0.018 0.000 2.542 60 G HA2 0.628 4.588 3.960 0.000 0.000 0.311 60 G HA3 0.628 4.588 3.960 0.000 0.000 0.311 60 G C -0.030 174.861 174.900 -0.017 0.000 1.298 60 G CA 0.009 45.097 45.100 -0.020 0.000 0.973 60 G HN 0.939 nan 8.290 nan 0.000 0.487 61 G N 0.512 109.262 108.800 -0.084 0.000 2.575 61 G HA2 -0.241 3.719 3.960 0.000 0.000 0.267 61 G HA3 -0.241 3.719 3.960 0.000 0.000 0.267 61 G C 0.735 175.514 174.900 -0.200 0.000 1.264 61 G CA 0.620 45.615 45.100 -0.175 0.000 0.935 61 G HN 0.781 nan 8.290 nan 0.000 0.568 62 F N -0.200 119.778 119.950 0.047 0.000 2.293 62 F HA 0.128 4.656 4.527 0.000 0.000 0.297 62 F C 2.653 178.430 175.800 -0.039 0.000 1.089 62 F CA 2.038 60.026 58.000 -0.019 0.000 1.377 62 F CB -0.424 38.522 39.000 -0.091 0.000 1.051 62 F HN 0.495 nan 8.300 nan 0.000 0.511 63 H N -0.852 118.324 119.070 0.177 0.000 2.389 63 H HA 0.006 4.562 4.556 0.001 0.000 0.299 63 H C 2.509 177.900 175.328 0.106 0.000 1.081 63 H CA 1.263 57.375 56.048 0.108 0.000 1.345 63 H CB -0.775 29.011 29.762 0.039 0.000 1.393 63 H HN 0.246 nan 8.280 nan 0.000 0.520 64 G N 0.198 109.087 108.800 0.148 0.000 2.402 64 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 64 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 64 G C 1.920 176.817 174.900 -0.005 0.000 1.162 64 G CA 0.759 45.872 45.100 0.021 0.000 0.777 64 G HN 0.511 nan 8.290 nan 0.000 0.539 65 A N 0.382 123.213 122.820 0.018 0.000 1.972 65 A HA 0.029 4.349 4.320 0.000 0.000 0.219 65 A C 2.140 179.755 177.584 0.053 0.000 1.169 65 A CA 1.559 53.603 52.037 0.012 0.000 0.635 65 A CB -0.535 18.470 19.000 0.008 0.000 0.810 65 A HN 0.433 nan 8.150 nan 0.000 0.446 66 F N 0.511 120.447 119.950 -0.023 0.000 2.134 66 F HA -0.147 4.380 4.527 0.000 0.000 0.299 66 F C 1.909 177.683 175.800 -0.044 0.000 1.097 66 F CA 1.761 59.745 58.000 -0.026 0.000 1.264 66 F CB -0.177 38.807 39.000 -0.026 0.000 1.001 66 F HN 0.186 nan 8.300 nan 0.000 0.479 67 I N 0.236 120.827 120.570 0.036 0.000 2.202 67 I HA -0.290 3.881 4.170 0.000 0.000 0.242 67 I C 2.741 178.736 176.117 -0.203 0.000 1.091 67 I CA 1.191 62.425 61.300 -0.110 0.000 1.368 67 I CB -0.969 36.975 38.000 -0.092 0.000 1.058 67 I HN 0.230 nan 8.210 nan 0.000 0.410 68 A N 0.657 123.369 122.820 -0.180 0.000 1.917 68 A HA -0.303 4.017 4.320 0.000 0.000 0.219 68 A C 2.182 179.691 177.584 -0.124 0.000 1.182 68 A CA 2.340 54.296 52.037 -0.135 0.000 0.633 68 A CB -1.023 17.925 19.000 -0.086 0.000 0.819 68 A HN 0.564 nan 8.150 nan 0.000 0.448 69 N N -0.840 117.759 118.700 -0.169 0.000 2.171 69 N HA -0.148 4.592 4.740 0.000 0.000 0.184 69 N C 1.496 176.867 175.510 -0.232 0.000 1.021 69 N CA 1.248 54.190 53.050 -0.180 0.000 0.854 69 N CB -0.114 38.264 38.487 -0.182 0.000 0.994 69 N HN 0.440 nan 8.380 nan 0.000 0.426 70 E N 1.187 121.171 120.200 -0.360 0.000 2.110 70 E HA -0.130 4.220 4.350 0.000 0.000 0.193 70 E C 2.241 178.733 176.600 -0.180 0.000 0.988 70 E CA 0.465 56.677 56.400 -0.314 0.000 0.804 70 E CB -0.281 29.177 29.700 -0.403 0.000 0.745 70 E HN 0.480 nan 8.360 nan 0.000 0.458 71 L N 0.939 122.074 121.223 -0.147 0.000 2.046 71 L HA -0.164 4.176 4.340 0.000 0.000 0.208 71 L C 2.741 179.556 176.870 -0.091 0.000 1.077 71 L CA 1.225 56.006 54.840 -0.098 0.000 0.747 71 L CB -0.464 41.573 42.059 -0.037 0.000 0.896 71 L HN 0.088 nan 8.230 nan 0.000 0.432 72 K N 1.038 121.390 120.400 -0.079 0.000 2.063 72 K HA -0.232 4.088 4.320 0.000 0.000 0.208 72 K C 2.056 178.620 176.600 -0.060 0.000 1.048 72 K CA 1.662 57.914 56.287 -0.058 0.000 0.928 72 K CB 0.029 32.498 32.500 -0.051 0.000 0.713 72 K HN 0.218 nan 8.250 nan 0.000 0.442 73 K N -0.254 120.100 120.400 -0.078 0.000 2.211 73 K HA -0.064 4.256 4.320 0.000 0.000 0.203 73 K C 1.798 178.366 176.600 -0.053 0.000 1.050 73 K CA 1.072 57.320 56.287 -0.065 0.000 0.945 73 K CB 0.025 32.475 32.500 -0.083 0.000 0.732 73 K HN 0.207 nan 8.250 nan 0.000 0.451 74 A N 0.985 123.759 122.820 -0.075 0.000 2.218 74 A HA -0.009 4.311 4.320 0.000 0.000 0.209 74 A C 0.097 177.631 177.584 -0.083 0.000 1.168 74 A CA 0.071 52.063 52.037 -0.076 0.000 0.804 74 A CB -0.065 18.862 19.000 -0.121 0.000 0.834 74 A HN 0.366 nan 8.150 nan 0.000 0.482 75 N N -0.937 117.721 118.700 -0.069 0.000 2.747 75 N HA -0.144 4.597 4.740 0.000 0.000 0.249 75 N C -0.513 174.922 175.510 -0.126 0.000 1.107 75 N CA 1.010 54.041 53.050 -0.032 0.000 0.707 75 N CB -1.447 37.083 38.487 0.071 0.000 1.054 75 N HN 0.594 nan 8.380 nan 0.000 0.555 76 I N 1.594 122.007 120.570 -0.262 0.000 2.301 76 I HA 0.201 4.372 4.170 0.000 0.000 0.292 76 I C -1.856 174.209 176.117 -0.087 0.000 1.046 76 I CA -1.591 59.522 61.300 -0.312 0.000 1.282 76 I CB 0.892 38.691 38.000 -0.334 0.000 1.409 76 I HN -0.248 nan 8.210 nan 0.000 0.484 77 P HA 0.079 nan 4.420 nan 0.000 0.269 77 P C -1.313 176.002 177.300 0.025 0.000 1.209 77 P CA -0.207 62.898 63.100 0.008 0.000 0.776 77 P CB 0.453 32.161 31.700 0.014 0.000 0.876 78 Q N 0.660 120.489 119.800 0.048 0.000 2.377 78 Q HA 0.808 5.148 4.340 0.000 0.000 0.279 78 Q C -1.554 174.480 176.000 0.057 0.000 1.049 78 Q CA -1.322 54.538 55.803 0.094 0.000 0.825 78 Q CB 2.119 31.019 28.738 0.269 0.000 1.401 78 Q HN 0.292 nan 8.270 nan 0.000 0.404 79 A N 1.876 124.684 122.820 -0.021 0.000 3.292 79 A HA 0.448 4.769 4.320 0.000 0.000 0.231 79 A C -1.232 176.330 177.584 -0.036 0.000 0.952 79 A CA -0.502 51.528 52.037 -0.013 0.000 1.044 79 A CB -0.026 18.941 19.000 -0.055 0.000 1.236 79 A HN 0.556 nan 8.150 nan 0.000 0.525 80 F N 1.511 121.517 119.950 0.093 0.000 2.496 80 F HA 0.369 4.896 4.527 0.000 0.000 0.344 80 F C 1.619 177.498 175.800 0.132 0.000 1.155 80 F CA 1.272 59.354 58.000 0.137 0.000 1.302 80 F CB 0.937 39.997 39.000 0.101 0.000 1.159 80 F HN 0.365 nan 8.300 nan 0.000 0.595 81 T N -1.221 113.556 114.554 0.372 0.000 2.943 81 T HA 0.569 4.919 4.350 0.000 0.000 0.284 81 T C -0.267 174.566 174.700 0.221 0.000 1.015 81 T CA -1.072 61.188 62.100 0.266 0.000 1.042 81 T CB 1.296 70.336 68.868 0.287 0.000 1.055 81 T HN 0.432 nan 8.240 nan 0.000 0.500 82 S N 1.363 117.145 115.700 0.138 0.000 2.554 82 S HA 0.641 5.111 4.470 0.000 0.000 0.278 82 S C 0.250 174.887 174.600 0.062 0.000 1.242 82 S CA -0.891 57.358 58.200 0.081 0.000 1.051 82 S CB 0.053 63.278 63.200 0.042 0.000 0.986 82 S HN 0.821 nan 8.310 nan 0.000 0.502 83 I N -0.632 119.957 120.570 0.032 0.000 3.002 83 I HA 0.549 4.720 4.170 0.000 0.000 0.310 83 I C 0.861 176.973 176.117 -0.008 0.000 1.087 83 I CA -1.079 60.227 61.300 0.010 0.000 1.017 83 I CB 1.703 39.702 38.000 -0.003 0.000 1.226 83 I HN 0.501 nan 8.210 nan 0.000 0.443 84 K N 1.526 121.920 120.400 -0.010 0.000 2.062 84 K HA 0.057 4.378 4.320 0.000 0.000 0.205 84 K C 0.390 176.983 176.600 -0.012 0.000 1.051 84 K CA 1.039 57.317 56.287 -0.015 0.000 0.941 84 K CB 0.141 32.636 32.500 -0.009 0.000 0.719 84 K HN 0.704 nan 8.250 nan 0.000 0.440 85 E N 1.635 121.828 120.200 -0.012 0.000 2.373 85 E HA 0.018 4.368 4.350 0.000 0.000 0.263 85 E C -0.529 176.069 176.600 -0.003 0.000 1.073 85 E CA -0.274 56.122 56.400 -0.007 0.000 0.894 85 E CB 0.793 30.482 29.700 -0.018 0.000 1.008 85 E HN 0.143 nan 8.360 nan 0.000 0.420 86 E N 1.605 121.813 120.200 0.013 0.000 2.384 86 E HA 0.025 4.375 4.350 0.000 0.000 0.266 86 E C -0.365 176.222 176.600 -0.022 0.000 1.012 86 E CA 0.182 56.602 56.400 0.034 0.000 0.901 86 E CB 0.735 30.476 29.700 0.068 0.000 0.967 86 E HN 0.360 nan 8.360 nan 0.000 0.435 87 T N 3.358 117.915 114.554 0.004 0.000 2.940 87 T HA 0.031 4.381 4.350 0.000 0.000 0.309 87 T C 0.801 175.442 174.700 -0.099 0.000 1.056 87 T CA 0.032 62.120 62.100 -0.020 0.000 1.137 87 T CB 0.269 69.149 68.868 0.020 0.000 0.976 87 T HN 0.386 nan 8.240 nan 0.000 0.547 88 R N 2.352 122.797 120.500 -0.091 0.000 2.577 88 R HA 0.403 4.744 4.340 0.000 0.000 0.269 88 R C -0.859 175.376 176.300 -0.109 0.000 1.084 88 R CA -0.799 55.226 56.100 -0.126 0.000 1.163 88 R CB 0.622 30.877 30.300 -0.074 0.000 1.100 88 R HN 0.431 nan 8.270 nan 0.000 0.547 89 D N 0.257 120.586 120.400 -0.118 0.000 2.228 89 D HA 0.304 4.944 4.640 0.000 0.000 0.247 89 D C -0.701 175.580 176.300 -0.031 0.000 0.995 89 D CA -0.408 53.556 54.000 -0.060 0.000 0.903 89 D CB 2.131 42.896 40.800 -0.058 0.000 1.205 89 D HN 0.464 nan 8.370 nan 0.000 0.459 90 S N 0.627 116.320 115.700 -0.013 0.000 2.513 90 S HA 0.542 5.012 4.470 0.000 0.000 0.299 90 S C -0.408 174.194 174.600 0.003 0.000 1.087 90 S CA -0.759 57.441 58.200 0.000 0.000 1.012 90 S CB 1.310 64.514 63.200 0.007 0.000 1.044 90 S HN 0.246 nan 8.310 nan 0.000 0.485 91 I N 2.271 122.857 120.570 0.026 0.000 2.406 91 I HA 0.583 4.753 4.170 0.000 0.000 0.290 91 I C -0.072 176.082 176.117 0.063 0.000 0.999 91 I CA -0.907 60.427 61.300 0.057 0.000 1.124 91 I CB 0.952 39.022 38.000 0.116 0.000 1.289 91 I HN 0.704 nan 8.210 nan 0.000 0.441 92 A N 8.003 130.855 122.820 0.053 0.000 2.310 92 A HA 0.769 5.089 4.320 0.000 0.000 0.304 92 A C -0.489 177.176 177.584 0.135 0.000 1.231 92 A CA -0.441 51.641 52.037 0.075 0.000 0.799 92 A CB 0.471 19.494 19.000 0.038 0.000 1.162 92 A HN 0.618 nan 8.150 nan 0.000 0.486 93 I N 3.529 124.208 120.570 0.181 0.000 2.315 93 I HA 0.260 4.430 4.170 0.000 0.000 0.291 93 I C -0.503 175.780 176.117 0.278 0.000 1.006 93 I CA -0.182 61.256 61.300 0.230 0.000 1.265 93 I CB 1.217 39.298 38.000 0.137 0.000 1.387 93 I HN 0.467 nan 8.210 nan 0.000 0.475 94 L N 7.772 129.137 121.223 0.237 0.000 2.265 94 L HA 0.476 4.817 4.340 0.000 0.000 0.289 94 L C -0.724 176.287 176.870 0.235 0.000 1.033 94 L CA -0.611 54.340 54.840 0.185 0.000 0.814 94 L CB 0.334 42.458 42.059 0.109 0.000 1.203 94 L HN 0.741 nan 8.230 nan 0.000 0.423 95 H N 0.242 119.333 119.070 0.035 0.000 3.149 95 H HA 0.306 4.862 4.556 0.000 0.000 0.334 95 H C -0.880 174.448 175.328 -0.000 0.000 1.000 95 H CA -0.930 55.131 56.048 0.022 0.000 1.415 95 H CB 0.984 30.752 29.762 0.010 0.000 1.819 95 H HN 0.620 nan 8.280 nan 0.000 0.486 96 E N 2.761 122.949 120.200 -0.020 0.000 2.252 96 E HA -0.283 4.067 4.350 0.000 0.000 0.218 96 E C 1.151 177.680 176.600 -0.119 0.000 1.253 96 E CA 0.914 57.275 56.400 -0.064 0.000 0.705 96 E CB -1.524 28.124 29.700 -0.087 0.000 1.172 96 E HN 1.345 nan 8.360 nan 0.000 0.369 97 G N -0.315 108.433 108.800 -0.086 0.000 2.347 97 G HA2 -0.403 3.557 3.960 0.000 0.000 0.247 97 G HA3 -0.403 3.557 3.960 0.000 0.000 0.247 97 G C 0.300 175.127 174.900 -0.121 0.000 1.037 97 G CA 0.544 45.596 45.100 -0.080 0.000 0.622 97 G HN 0.455 nan 8.290 nan 0.000 0.521 98 N N 0.662 119.211 118.700 -0.252 0.000 2.354 98 N HA 0.526 5.267 4.740 0.000 0.000 0.246 98 N C 0.172 175.583 175.510 -0.166 0.000 1.285 98 N CA 0.344 53.220 53.050 -0.291 0.000 0.925 98 N CB 0.277 38.398 38.487 -0.610 0.000 1.174 98 N HN 0.371 nan 8.380 nan 0.000 0.478 99 Q N 0.471 120.231 119.800 -0.066 0.000 2.695 99 Q HA 0.217 4.558 4.340 0.000 0.000 0.246 99 Q C -1.226 174.825 176.000 0.086 0.000 0.961 99 Q CA -0.355 55.471 55.803 0.038 0.000 0.708 99 Q CB 1.330 30.087 28.738 0.031 0.000 1.282 99 Q HN 0.562 nan 8.270 nan 0.000 0.482 100 T N 2.078 116.743 114.554 0.186 0.000 2.832 100 T HA 0.307 4.658 4.350 0.000 0.000 0.296 100 T C -0.115 174.653 174.700 0.113 0.000 0.968 100 T CA -0.107 62.091 62.100 0.164 0.000 1.107 100 T CB 0.953 69.950 68.868 0.216 0.000 0.916 100 T HN 0.357 nan 8.240 nan 0.000 0.517 101 E N 1.854 122.100 120.200 0.077 0.000 2.317 101 E HA 0.582 4.932 4.350 0.000 0.000 0.270 101 E C -0.927 175.701 176.600 0.047 0.000 0.885 101 E CA -0.780 55.657 56.400 0.062 0.000 0.760 101 E CB 2.329 32.059 29.700 0.051 0.000 1.227 101 E HN 0.465 nan 8.360 nan 0.000 0.434 102 I N 2.638 123.234 120.570 0.043 0.000 2.447 102 I HA 0.336 4.506 4.170 0.000 0.000 0.287 102 I C -0.915 175.215 176.117 0.022 0.000 1.023 102 I CA -0.562 60.756 61.300 0.030 0.000 1.083 102 I CB 1.132 39.148 38.000 0.028 0.000 1.245 102 I HN 0.233 nan 8.210 nan 0.000 0.434 103 L N 6.003 127.235 121.223 0.015 0.000 2.329 103 L HA 0.506 4.847 4.340 0.000 0.000 0.279 103 L C -0.152 176.717 176.870 -0.002 0.000 1.014 103 L CA -0.644 54.201 54.840 0.008 0.000 0.814 103 L CB 1.820 43.887 42.059 0.012 0.000 1.257 103 L HN 0.568 nan 8.230 nan 0.000 0.424 104 E N 0.915 121.108 120.200 -0.011 0.000 2.277 104 E HA 0.329 4.679 4.350 0.000 0.000 0.274 104 E C 0.403 176.989 176.600 -0.023 0.000 1.022 104 E CA -0.276 56.111 56.400 -0.023 0.000 0.853 104 E CB 1.887 31.563 29.700 -0.040 0.000 1.086 104 E HN 0.727 nan 8.360 nan 0.000 0.397 105 A N 2.885 125.689 122.820 -0.026 0.000 1.933 105 A HA 0.129 4.449 4.320 0.000 0.000 0.218 105 A C 1.151 178.713 177.584 -0.038 0.000 1.175 105 A CA 1.489 53.509 52.037 -0.029 0.000 0.628 105 A CB -0.892 18.091 19.000 -0.029 0.000 0.814 105 A HN 0.880 nan 8.150 nan 0.000 0.444 106 G N -1.687 107.086 108.800 -0.045 0.000 2.610 106 G HA2 0.018 3.979 3.960 0.000 0.000 0.304 106 G HA3 0.018 3.979 3.960 0.000 0.000 0.304 106 G C -2.870 171.998 174.900 -0.054 0.000 1.309 106 G CA -0.380 44.688 45.100 -0.053 0.000 0.906 106 G HN 0.532 nan 8.290 nan 0.000 0.521 107 P HA 0.432 nan 4.420 nan 0.000 0.274 107 P C -0.227 177.035 177.300 -0.063 0.000 1.246 107 P CA 0.096 63.164 63.100 -0.053 0.000 0.795 107 P CB 0.785 32.456 31.700 -0.049 0.000 1.006 108 T N 0.713 115.232 114.554 -0.058 0.000 2.767 108 T HA 0.303 4.654 4.350 0.000 0.000 0.284 108 T C 0.030 174.687 174.700 -0.071 0.000 0.973 108 T CA -0.405 61.655 62.100 -0.067 0.000 0.996 108 T CB 0.648 69.485 68.868 -0.053 0.000 0.927 108 T HN 0.070 nan 8.240 nan 0.000 0.456 109 V N 4.162 124.017 119.914 -0.099 0.000 2.465 109 V HA 0.385 4.505 4.120 0.000 0.000 0.279 109 V C 0.814 176.860 176.094 -0.081 0.000 1.045 109 V CA -0.748 61.492 62.300 -0.101 0.000 0.938 109 V CB 1.299 33.021 31.823 -0.168 0.000 0.986 109 V HN 1.074 nan 8.190 nan 0.000 0.467 110 S N 5.558 121.229 115.700 -0.049 0.000 2.603 110 S HA 0.339 4.809 4.470 0.000 0.000 0.268 110 S C -1.664 172.922 174.600 -0.024 0.000 1.317 110 S CA -1.051 57.130 58.200 -0.032 0.000 1.012 110 S CB 1.242 64.433 63.200 -0.015 0.000 0.926 110 S HN 0.517 nan 8.310 nan 0.000 0.539 111 P HA -0.128 nan 4.420 nan 0.000 0.216 111 P C 1.331 178.645 177.300 0.023 0.000 1.150 111 P CA 1.394 64.496 63.100 0.003 0.000 0.843 111 P CB 0.042 31.745 31.700 0.006 0.000 0.787 112 E N -0.016 120.197 120.200 0.020 0.000 2.072 112 E HA -0.207 4.143 4.350 0.000 0.000 0.191 112 E C 1.796 178.424 176.600 0.046 0.000 0.985 112 E CA 1.056 57.475 56.400 0.031 0.000 0.801 112 E CB -0.212 29.502 29.700 0.023 0.000 0.750 112 E HN 0.276 nan 8.360 nan 0.000 0.452 113 E N 0.171 120.393 120.200 0.036 0.000 2.106 113 E HA -0.160 4.191 4.350 0.000 0.000 0.192 113 E C 2.121 178.777 176.600 0.093 0.000 0.984 113 E CA 1.009 57.441 56.400 0.053 0.000 0.806 113 E CB -0.027 29.686 29.700 0.022 0.000 0.750 113 E HN 0.365 nan 8.360 nan 0.000 0.458 114 I N 0.599 121.208 120.570 0.063 0.000 2.179 114 I HA -0.295 3.876 4.170 0.000 0.000 0.242 114 I C 2.637 178.886 176.117 0.220 0.000 1.088 114 I CA 0.879 62.249 61.300 0.116 0.000 1.357 114 I CB -0.319 37.708 38.000 0.045 0.000 1.051 114 I HN 0.070 nan 8.210 nan 0.000 0.409 115 S N 0.873 116.659 115.700 0.143 0.000 2.365 115 S HA -0.293 4.177 4.470 0.000 0.000 0.225 115 S C 2.047 176.723 174.600 0.127 0.000 1.039 115 S CA 2.219 60.493 58.200 0.125 0.000 1.033 115 S CB -0.580 62.667 63.200 0.078 0.000 0.887 115 S HN 0.502 nan 8.310 nan 0.000 0.447 116 N N -0.485 118.289 118.700 0.123 0.000 2.120 116 N HA -0.164 4.576 4.740 0.000 0.000 0.188 116 N C 1.807 177.403 175.510 0.143 0.000 1.024 116 N CA 1.586 54.702 53.050 0.110 0.000 0.852 116 N CB -0.439 38.108 38.487 0.099 0.000 1.003 116 N HN 0.524 nan 8.380 nan 0.000 0.424 117 F N 1.925 121.926 119.950 0.086 0.000 2.095 117 F HA -0.122 4.405 4.527 0.000 0.000 0.298 117 F C 2.195 178.088 175.800 0.156 0.000 1.104 117 F CA 1.255 59.326 58.000 0.118 0.000 1.232 117 F CB -0.442 38.632 39.000 0.122 0.000 0.987 117 F HN 0.000 nan 8.300 nan 0.000 0.475 118 L N -0.085 121.209 121.223 0.118 0.000 2.093 118 L HA -0.177 4.164 4.340 0.000 0.000 0.208 118 L C 2.419 179.289 176.870 -0.000 0.000 1.085 118 L CA 1.474 56.342 54.840 0.047 0.000 0.755 118 L CB -0.747 41.408 42.059 0.160 0.000 0.904 118 L HN 0.189 nan 8.230 nan 0.000 0.435 119 E N -0.009 120.194 120.200 0.005 0.000 2.058 119 E HA -0.257 4.093 4.350 0.000 0.000 0.194 119 E C 1.960 178.526 176.600 -0.057 0.000 0.997 119 E CA 1.285 57.676 56.400 -0.014 0.000 0.801 119 E CB -0.170 29.531 29.700 0.003 0.000 0.746 119 E HN 0.443 nan 8.360 nan 0.000 0.450 120 N N 0.213 118.859 118.700 -0.090 0.000 2.120 120 N HA -0.178 4.562 4.740 0.000 0.000 0.188 120 N C 1.899 177.305 175.510 -0.174 0.000 1.024 120 N CA 0.848 53.825 53.050 -0.122 0.000 0.852 120 N CB -0.127 38.294 38.487 -0.109 0.000 1.003 120 N HN 0.059 nan 8.380 nan 0.000 0.424 121 F N 2.420 122.095 119.950 -0.459 0.000 2.095 121 F HA -0.197 4.330 4.527 0.000 0.000 0.298 121 F C 2.041 177.699 175.800 -0.237 0.000 1.104 121 F CA 1.605 59.345 58.000 -0.433 0.000 1.232 121 F CB -0.518 38.122 39.000 -0.599 0.000 0.987 121 F HN 0.019 nan 8.300 nan 0.000 0.475 122 D N 0.006 120.330 120.400 -0.126 0.000 2.116 122 D HA -0.225 4.415 4.640 0.000 0.000 0.193 122 D C 2.246 178.421 176.300 -0.209 0.000 0.998 122 D CA 1.727 55.630 54.000 -0.162 0.000 0.836 122 D CB -0.481 40.281 40.800 -0.064 0.000 0.951 122 D HN 0.499 nan 8.370 nan 0.000 0.449 123 Q N -0.118 119.580 119.800 -0.171 0.000 2.079 123 Q HA -0.045 4.296 4.340 0.000 0.000 0.200 123 Q C 2.558 178.442 176.000 -0.192 0.000 0.974 123 Q CA 0.500 56.213 55.803 -0.150 0.000 0.840 123 Q CB -0.064 28.610 28.738 -0.107 0.000 0.898 123 Q HN 0.298 nan 8.270 nan 0.000 0.430 124 L N 0.416 121.490 121.223 -0.249 0.000 2.012 124 L HA -0.215 4.125 4.340 0.000 0.000 0.210 124 L C 2.373 179.055 176.870 -0.313 0.000 1.073 124 L CA 1.108 55.789 54.840 -0.264 0.000 0.748 124 L CB -0.207 41.672 42.059 -0.300 0.000 0.891 124 L HN 0.287 nan 8.230 nan 0.000 0.431 125 I N -0.455 119.833 120.570 -0.470 0.000 2.614 125 I HA -0.277 3.893 4.170 0.000 0.000 0.258 125 I C 2.211 178.167 176.117 -0.268 0.000 1.189 125 I CA 1.067 62.092 61.300 -0.458 0.000 1.462 125 I CB -0.006 37.554 38.000 -0.734 0.000 1.092 125 I HN 0.187 nan 8.210 nan 0.000 0.442 126 K N 0.065 120.334 120.400 -0.219 0.000 2.280 126 K HA -0.164 4.156 4.320 0.000 0.000 0.202 126 K C 1.564 178.090 176.600 -0.125 0.000 1.047 126 K CA 0.873 57.073 56.287 -0.146 0.000 0.942 126 K CB 0.059 32.488 32.500 -0.118 0.000 0.739 126 K HN 0.370 nan 8.250 nan 0.000 0.457 127 Q N -0.781 118.937 119.800 -0.137 0.000 2.319 127 Q HA 0.200 4.540 4.340 0.000 0.000 0.209 127 Q C 0.280 176.213 176.000 -0.111 0.000 0.884 127 Q CA 0.131 55.868 55.803 -0.110 0.000 0.938 127 Q CB 0.940 29.617 28.738 -0.102 0.000 1.098 127 Q HN 0.167 nan 8.270 nan 0.000 0.517 128 A N 0.718 123.458 122.820 -0.135 0.000 2.269 128 A HA 0.418 4.738 4.320 0.000 0.000 0.319 128 A C 0.639 178.153 177.584 -0.116 0.000 1.110 128 A CA -0.328 51.634 52.037 -0.125 0.000 0.847 128 A CB 0.913 19.824 19.000 -0.149 0.000 1.161 128 A HN -0.106 nan 8.150 nan 0.000 0.497 129 E N -0.299 119.835 120.200 -0.110 0.000 2.413 129 E HA 0.292 4.642 4.350 0.000 0.000 0.203 129 E C -0.376 176.147 176.600 -0.127 0.000 0.957 129 E CA 0.751 57.081 56.400 -0.117 0.000 0.950 129 E CB 0.421 30.050 29.700 -0.118 0.000 0.957 129 E HN 0.612 nan 8.360 nan 0.000 0.497 130 I N 0.200 120.703 120.570 -0.111 0.000 2.722 130 I HA 0.293 4.463 4.170 0.000 0.000 0.295 130 I C -1.150 174.933 176.117 -0.056 0.000 1.161 130 I CA -1.037 60.206 61.300 -0.096 0.000 1.032 130 I CB 3.159 41.096 38.000 -0.105 0.000 1.244 130 I HN -0.315 nan 8.210 nan 0.000 0.421 131 V N 4.540 124.444 119.914 -0.017 0.000 2.638 131 V HA 0.643 4.763 4.120 0.000 0.000 0.306 131 V C -0.327 175.794 176.094 0.046 0.000 1.052 131 V CA -0.129 62.191 62.300 0.033 0.000 0.885 131 V CB 2.270 34.151 31.823 0.096 0.000 0.999 131 V HN 0.864 nan 8.190 nan 0.000 0.424 132 T N 5.417 119.996 114.554 0.042 0.000 2.829 132 T HA 0.745 5.096 4.350 0.000 0.000 0.282 132 T C -0.560 174.147 174.700 0.012 0.000 0.990 132 T CA -0.492 61.623 62.100 0.026 0.000 1.028 132 T CB 1.079 69.958 68.868 0.019 0.000 0.951 132 T HN 0.552 nan 8.240 nan 0.000 0.460 133 I N 2.863 123.401 120.570 -0.053 0.000 2.439 133 I HA 0.427 4.598 4.170 0.000 0.000 0.283 133 I C -0.350 175.618 176.117 -0.248 0.000 1.023 133 I CA -0.612 60.573 61.300 -0.192 0.000 1.100 133 I CB 1.849 39.655 38.000 -0.323 0.000 1.238 133 I HN 0.702 nan 8.210 nan 0.000 0.445 134 S N 3.305 118.895 115.700 -0.182 0.000 2.569 134 S HA 0.936 5.406 4.470 0.000 0.000 0.280 134 S C 0.058 174.663 174.600 0.007 0.000 1.111 134 S CA -0.300 57.854 58.200 -0.076 0.000 0.887 134 S CB 2.201 65.401 63.200 0.000 0.000 1.095 134 S HN 1.130 nan 8.310 nan 0.000 0.476 135 G N 1.764 110.608 108.800 0.073 0.000 2.681 135 G HA2 -0.078 3.882 3.960 0.000 0.000 0.220 135 G HA3 -0.078 3.882 3.960 0.000 0.000 0.220 135 G C -0.173 174.854 174.900 0.211 0.000 1.353 135 G CA -0.351 44.824 45.100 0.125 0.000 0.872 135 G HN 1.675 nan 8.290 nan 0.000 0.557 136 S N -0.760 115.028 115.700 0.147 0.000 2.610 136 S HA 0.702 5.172 4.470 0.000 0.000 0.273 136 S C 0.411 175.062 174.600 0.085 0.000 1.274 136 S CA -0.573 57.693 58.200 0.111 0.000 1.023 136 S CB 1.288 64.521 63.200 0.054 0.000 0.962 136 S HN 0.950 nan 8.310 nan 0.000 0.523 137 L N 2.475 123.690 121.223 -0.013 0.000 2.326 137 L HA 0.536 4.876 4.340 0.000 0.000 0.278 137 L C 0.948 177.741 176.870 -0.129 0.000 1.092 137 L CA -0.698 54.059 54.840 -0.138 0.000 0.810 137 L CB 0.885 42.788 42.059 -0.260 0.000 1.153 137 L HN 0.966 nan 8.230 nan 0.000 0.439 138 A N 4.142 126.859 122.820 -0.171 0.000 2.406 138 A HA 0.239 4.559 4.320 0.000 0.000 0.243 138 A C 0.073 177.559 177.584 -0.164 0.000 1.082 138 A CA -0.411 51.536 52.037 -0.149 0.000 0.786 138 A CB 0.174 19.077 19.000 -0.161 0.000 1.029 138 A HN 0.691 nan 8.150 nan 0.000 0.495 139 K N -0.015 120.314 120.400 -0.119 0.000 2.414 139 K HA 0.319 4.640 4.320 0.000 0.000 0.272 139 K C 1.180 177.701 176.600 -0.130 0.000 0.993 139 K CA 1.044 57.266 56.287 -0.108 0.000 0.964 139 K CB 0.230 32.684 32.500 -0.076 0.000 0.925 139 K HN 1.436 nan 8.250 nan 0.000 0.487 140 G N 1.431 110.157 108.800 -0.122 0.000 2.258 140 G HA2 -0.256 3.704 3.960 0.000 0.000 0.233 140 G HA3 -0.256 3.704 3.960 0.000 0.000 0.233 140 G C 0.044 174.838 174.900 -0.176 0.000 1.006 140 G CA -0.325 44.698 45.100 -0.129 0.000 0.620 140 G HN 0.437 nan 8.290 nan 0.000 0.511 141 L N 3.168 124.239 121.223 -0.254 0.000 2.326 141 L HA 0.467 4.808 4.340 0.000 0.000 0.278 141 L C -1.279 175.474 176.870 -0.195 0.000 1.092 141 L CA -2.013 52.613 54.840 -0.357 0.000 0.810 141 L CB 0.833 42.505 42.059 -0.645 0.000 1.153 141 L HN 0.037 nan 8.230 nan 0.000 0.439 142 P HA 0.026 nan 4.420 nan 0.000 0.272 142 P C 0.433 177.712 177.300 -0.034 0.000 1.223 142 P CA -0.295 62.786 63.100 -0.032 0.000 0.784 142 P CB 1.177 32.894 31.700 0.028 0.000 0.923 143 S N 0.560 116.239 115.700 -0.035 0.000 2.419 143 S HA -0.151 4.319 4.470 0.000 0.000 0.235 143 S C 1.114 175.698 174.600 -0.026 0.000 1.019 143 S CA 1.613 59.787 58.200 -0.043 0.000 0.982 143 S CB -0.734 62.454 63.200 -0.020 0.000 0.789 143 S HN 0.675 nan 8.310 nan 0.000 0.490 144 D N -0.164 120.244 120.400 0.014 0.000 2.336 144 D HA -0.005 4.635 4.640 0.000 0.000 0.228 144 D C 1.249 177.573 176.300 0.040 0.000 1.120 144 D CA -0.291 53.730 54.000 0.035 0.000 0.839 144 D CB -0.810 40.016 40.800 0.044 0.000 0.932 144 D HN 0.392 nan 8.370 nan 0.000 0.509 145 F N 1.244 121.104 119.950 -0.151 0.000 2.120 145 F HA -0.262 4.265 4.527 0.000 0.000 0.300 145 F C 1.398 177.160 175.800 -0.062 0.000 1.095 145 F CA 1.448 59.351 58.000 -0.162 0.000 1.249 145 F CB -0.259 38.573 39.000 -0.280 0.000 0.995 145 F HN -0.108 nan 8.300 nan 0.000 0.480 146 Y N 0.411 120.697 120.300 -0.023 0.000 2.274 146 Y HA -0.232 4.318 4.550 0.000 0.000 0.290 146 Y C 2.664 178.490 175.900 -0.124 0.000 1.145 146 Y CA 1.322 59.362 58.100 -0.100 0.000 1.203 146 Y CB -1.481 36.992 38.460 0.021 0.000 0.984 146 Y HN 0.284 nan 8.280 nan 0.000 0.533 147 Q N 0.450 120.297 119.800 0.077 0.000 2.096 147 Q HA -0.279 4.062 4.340 0.000 0.000 0.204 147 Q C 2.195 178.142 176.000 -0.087 0.000 0.982 147 Q CA 2.011 57.844 55.803 0.051 0.000 0.850 147 Q CB -0.125 28.670 28.738 0.094 0.000 0.901 147 Q HN 0.625 nan 8.270 nan 0.000 0.422 148 E N -0.139 119.945 120.200 -0.193 0.000 2.150 148 E HA -0.169 4.181 4.350 0.000 0.000 0.193 148 E C 1.963 178.375 176.600 -0.312 0.000 0.985 148 E CA 0.855 57.082 56.400 -0.288 0.000 0.814 148 E CB -0.051 29.461 29.700 -0.314 0.000 0.752 148 E HN 0.430 nan 8.360 nan 0.000 0.466 149 L N 0.088 121.104 121.223 -0.345 0.000 2.141 149 L HA -0.130 4.210 4.340 0.000 0.000 0.209 149 L C 2.409 179.281 176.870 0.003 0.000 1.094 149 L CA 0.517 55.200 54.840 -0.261 0.000 0.763 149 L CB -0.321 41.493 42.059 -0.409 0.000 0.908 149 L HN 0.124 nan 8.230 nan 0.000 0.437 150 V N -0.144 119.760 119.914 -0.018 0.000 2.307 150 V HA -0.314 3.806 4.120 0.000 0.000 0.245 150 V C 2.506 178.560 176.094 -0.067 0.000 1.045 150 V CA 1.920 64.263 62.300 0.071 0.000 1.024 150 V CB -0.570 31.322 31.823 0.116 0.000 0.651 150 V HN 0.527 nan 8.190 nan 0.000 0.449 151 Q N 0.312 119.855 119.800 -0.429 0.000 2.061 151 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 151 Q C 2.304 177.992 176.000 -0.521 0.000 0.984 151 Q CA 2.068 57.239 55.803 -1.053 0.000 0.846 151 Q CB -0.108 27.708 28.738 -1.537 0.000 0.902 151 Q HN 0.610 nan 8.270 nan 0.000 0.421 152 K N -0.029 120.228 120.400 -0.238 0.000 2.057 152 K HA -0.144 4.176 4.320 0.000 0.000 0.207 152 K C 2.140 178.745 176.600 0.009 0.000 1.049 152 K CA 1.159 57.414 56.287 -0.053 0.000 0.931 152 K CB -0.238 32.339 32.500 0.129 0.000 0.714 152 K HN 0.294 nan 8.250 nan 0.000 0.440 153 A N 1.357 124.236 122.820 0.099 0.000 1.883 153 A HA -0.219 4.101 4.320 0.000 0.000 0.217 153 A C 1.872 179.506 177.584 0.082 0.000 1.186 153 A CA 1.444 53.530 52.037 0.082 0.000 0.624 153 A CB -0.884 18.213 19.000 0.162 0.000 0.822 153 A HN 0.349 nan 8.150 nan 0.000 0.444 154 H N -0.804 118.261 119.070 -0.008 0.000 2.387 154 H HA -0.111 4.445 4.556 0.000 0.000 0.299 154 H C 2.459 177.801 175.328 0.023 0.000 1.099 154 H CA 1.161 57.243 56.048 0.056 0.000 1.315 154 H CB -0.051 29.813 29.762 0.171 0.000 1.380 154 H HN 0.564 nan 8.280 nan 0.000 0.513 155 A N 0.630 123.492 122.820 0.070 0.000 2.070 155 A HA -0.129 4.192 4.320 0.000 0.000 0.220 155 A C 1.861 179.444 177.584 -0.001 0.000 1.159 155 A CA 1.178 53.228 52.037 0.021 0.000 0.656 155 A CB 0.073 19.050 19.000 -0.038 0.000 0.800 155 A HN 0.325 nan 8.150 nan 0.000 0.453 156 Q N -0.858 118.928 119.800 -0.023 0.000 2.172 156 Q HA 0.152 4.492 4.340 0.000 0.000 0.217 156 Q C -0.723 175.246 176.000 -0.051 0.000 0.832 156 Q CA 0.111 55.885 55.803 -0.049 0.000 1.010 156 Q CB 0.214 28.898 28.738 -0.090 0.000 1.133 156 Q HN 0.785 nan 8.270 nan 0.000 0.489 157 E N -0.190 119.987 120.200 -0.039 0.000 2.360 157 E HA -0.163 4.187 4.350 0.000 0.000 0.238 157 E C -0.745 175.802 176.600 -0.089 0.000 1.186 157 E CA 0.192 56.554 56.400 -0.063 0.000 0.719 157 E CB -1.472 28.202 29.700 -0.044 0.000 1.236 157 E HN 0.020 nan 8.360 nan 0.000 0.386 158 V N 0.994 120.855 119.914 -0.088 0.000 2.439 158 V HA 0.167 4.288 4.120 0.000 0.000 0.282 158 V C 0.608 176.651 176.094 -0.086 0.000 1.039 158 V CA -0.389 61.855 62.300 -0.094 0.000 0.913 158 V CB 1.691 33.461 31.823 -0.088 0.000 0.983 158 V HN 0.110 nan 8.190 nan 0.000 0.460 159 K N 3.605 123.928 120.400 -0.129 0.000 2.312 159 K HA 0.458 4.778 4.320 0.000 0.000 0.287 159 K C -0.809 175.788 176.600 -0.004 0.000 1.062 159 K CA -0.331 55.875 56.287 -0.134 0.000 0.934 159 K CB 1.370 33.585 32.500 -0.475 0.000 1.027 159 K HN 0.442 nan 8.250 nan 0.000 0.478 160 V N 5.143 125.133 119.914 0.127 0.000 2.407 160 V HA 0.192 4.312 4.120 0.000 0.000 0.278 160 V C -0.333 175.864 176.094 0.173 0.000 1.037 160 V CA -0.867 61.520 62.300 0.145 0.000 0.900 160 V CB 0.942 32.874 31.823 0.182 0.000 0.983 160 V HN 0.508 nan 8.190 nan 0.000 0.459 161 L N 6.167 127.456 121.223 0.110 0.000 2.265 161 L HA 0.511 4.852 4.340 0.000 0.000 0.289 161 L C -0.477 176.424 176.870 0.051 0.000 1.033 161 L CA -0.015 54.884 54.840 0.097 0.000 0.814 161 L CB 1.297 43.392 42.059 0.060 0.000 1.203 161 L HN 0.508 nan 8.230 nan 0.000 0.423 162 L N 3.788 125.046 121.223 0.058 0.000 2.298 162 L HA 0.542 4.882 4.340 0.000 0.000 0.284 162 L C -0.840 176.043 176.870 0.022 0.000 1.013 162 L CA -0.014 54.833 54.840 0.012 0.000 0.824 162 L CB 1.362 43.447 42.059 0.044 0.000 1.221 162 L HN 0.511 nan 8.230 nan 0.000 0.418 163 D N 3.207 123.600 120.400 -0.013 0.000 2.412 163 D HA 0.394 5.034 4.640 0.000 0.000 0.276 163 D C -0.831 175.480 176.300 0.019 0.000 1.196 163 D CA 0.070 54.081 54.000 0.018 0.000 0.905 163 D CB 0.801 41.611 40.800 0.016 0.000 1.081 163 D HN 0.539 nan 8.370 nan 0.000 0.502 164 T N 0.356 114.943 114.554 0.055 0.000 2.838 164 T HA 0.767 5.118 4.350 0.000 0.000 0.292 164 T C -1.049 173.723 174.700 0.121 0.000 1.113 164 T CA -0.413 61.751 62.100 0.107 0.000 1.008 164 T CB 1.167 70.140 68.868 0.175 0.000 1.259 164 T HN 0.263 nan 8.240 nan 0.000 0.520 165 S N -0.087 115.691 115.700 0.129 0.000 2.667 165 S HA 0.882 5.352 4.470 0.000 0.000 0.292 165 S C 0.734 175.395 174.600 0.102 0.000 1.126 165 S CA 0.121 58.387 58.200 0.110 0.000 0.881 165 S CB 1.084 64.339 63.200 0.092 0.000 1.132 165 S HN 1.934 nan 8.310 nan 0.000 0.492 166 G N 1.594 110.447 108.800 0.088 0.000 2.531 166 G HA2 -0.285 3.676 3.960 0.000 0.000 0.274 166 G HA3 -0.285 3.676 3.960 0.000 0.000 0.274 166 G C 0.145 175.084 174.900 0.066 0.000 1.159 166 G CA 0.695 45.836 45.100 0.069 0.000 0.969 166 G HN 0.730 nan 8.290 nan 0.000 0.554 167 D N 0.897 121.328 120.400 0.052 0.000 2.183 167 D HA -0.004 4.636 4.640 0.000 0.000 0.203 167 D C 2.856 179.192 176.300 0.059 0.000 0.969 167 D CA 2.048 56.075 54.000 0.044 0.000 0.842 167 D CB -0.470 40.346 40.800 0.027 0.000 0.957 167 D HN 0.603 nan 8.370 nan 0.000 0.484 168 S N 0.181 115.927 115.700 0.077 0.000 2.423 168 S HA -0.113 4.357 4.470 0.000 0.000 0.231 168 S C 1.891 176.595 174.600 0.173 0.000 1.014 168 S CA 0.403 58.670 58.200 0.113 0.000 0.965 168 S CB -0.247 63.027 63.200 0.123 0.000 0.785 168 S HN 0.164 nan 8.310 nan 0.000 0.495 169 L N 1.751 123.062 121.223 0.147 0.000 2.102 169 L HA 0.330 4.670 4.340 0.000 0.000 0.202 169 L C 2.605 179.533 176.870 0.096 0.000 1.076 169 L CA 1.376 56.299 54.840 0.137 0.000 0.761 169 L CB -0.777 41.361 42.059 0.132 0.000 0.921 169 L HN 0.223 nan 8.230 nan 0.000 0.444 170 R N -0.799 119.743 120.500 0.070 0.000 2.120 170 R HA -0.168 4.173 4.340 0.000 0.000 0.234 170 R C 2.149 178.465 176.300 0.026 0.000 1.123 170 R CA 1.704 57.822 56.100 0.031 0.000 0.975 170 R CB -0.115 30.199 30.300 0.023 0.000 0.866 170 R HN 0.564 nan 8.270 nan 0.000 0.446 171 Q N -0.470 119.358 119.800 0.047 0.000 2.230 171 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 171 Q C 2.076 178.113 176.000 0.061 0.000 0.963 171 Q CA 1.210 57.041 55.803 0.046 0.000 0.866 171 Q CB 0.301 29.069 28.738 0.051 0.000 0.931 171 Q HN 0.215 nan 8.270 nan 0.000 0.452 172 V N 1.108 121.073 119.914 0.084 0.000 2.307 172 V HA -0.243 3.878 4.120 0.000 0.000 0.245 172 V C 2.175 178.306 176.094 0.061 0.000 1.045 172 V CA 1.449 63.809 62.300 0.099 0.000 1.024 172 V CB -0.498 31.404 31.823 0.131 0.000 0.651 172 V HN 0.350 nan 8.190 nan 0.000 0.449 173 L N -0.418 120.825 121.223 0.033 0.000 2.083 173 L HA -0.243 4.097 4.340 0.000 0.000 0.209 173 L C 2.600 179.437 176.870 -0.056 0.000 1.083 173 L CA 1.666 56.490 54.840 -0.027 0.000 0.752 173 L CB -0.667 41.334 42.059 -0.096 0.000 0.899 173 L HN 0.397 nan 8.230 nan 0.000 0.433 174 Q N -0.206 119.569 119.800 -0.040 0.000 2.297 174 Q HA 0.023 4.363 4.340 0.000 0.000 0.204 174 Q C 1.135 177.112 176.000 -0.037 0.000 0.962 174 Q CA 0.577 56.353 55.803 -0.044 0.000 0.879 174 Q CB 0.046 28.767 28.738 -0.028 0.000 0.947 174 Q HN 0.524 nan 8.270 nan 0.000 0.462 175 G N 0.653 109.441 108.800 -0.020 0.000 2.531 175 G HA2 0.240 4.200 3.960 0.000 0.000 0.313 175 G HA3 0.240 4.200 3.960 0.000 0.000 0.313 175 G C -2.168 172.673 174.900 -0.099 0.000 1.238 175 G CA -1.056 44.025 45.100 -0.032 0.000 0.994 175 G HN -0.081 nan 8.290 nan 0.000 0.493 176 P HA 0.068 nan 4.420 nan 0.000 0.245 176 P C -0.605 176.350 177.300 -0.575 0.000 1.206 176 P CA 0.312 63.136 63.100 -0.460 0.000 0.781 176 P CB 0.305 31.588 31.700 -0.695 0.000 0.994 177 W N 1.864 123.094 121.300 -0.118 0.000 2.282 177 W HA 0.331 4.991 4.660 0.000 0.000 0.322 177 W C 0.200 176.629 176.519 -0.149 0.000 1.011 177 W CA -0.838 56.344 57.345 -0.273 0.000 1.392 177 W CB 1.156 30.452 29.460 -0.273 0.000 1.215 177 W HN -0.365 nan 8.180 nan 0.000 0.394 178 K N 4.542 125.018 120.400 0.127 0.000 2.183 178 K HA 0.396 4.717 4.320 0.000 0.000 0.274 178 K C -2.148 174.677 176.600 0.376 0.000 1.009 178 K CA -2.140 54.277 56.287 0.217 0.000 0.888 178 K CB 0.944 33.549 32.500 0.176 0.000 1.078 178 K HN 0.126 nan 8.250 nan 0.000 0.459 179 P HA -0.011 nan 4.420 nan 0.000 0.272 179 P C 0.452 177.921 177.300 0.282 0.000 1.240 179 P CA -0.188 63.089 63.100 0.295 0.000 0.791 179 P CB 0.503 32.328 31.700 0.208 0.000 0.978 180 Y N 1.692 122.091 120.300 0.166 0.000 2.263 180 Y HA 0.126 4.676 4.550 0.000 0.000 0.292 180 Y C 0.774 176.786 175.900 0.186 0.000 1.130 180 Y CA 1.151 59.340 58.100 0.149 0.000 1.179 180 Y CB 0.150 38.680 38.460 0.117 0.000 0.998 180 Y HN 0.233 nan 8.280 nan 0.000 0.532 181 L N 1.030 122.396 121.223 0.238 0.000 2.445 181 L HA 0.468 4.809 4.340 0.000 0.000 0.262 181 L C -1.306 175.653 176.870 0.150 0.000 0.974 181 L CA -1.034 53.917 54.840 0.184 0.000 0.822 181 L CB 2.040 44.226 42.059 0.211 0.000 1.339 181 L HN 0.098 nan 8.230 nan 0.000 0.409 182 I N 0.523 121.173 120.570 0.133 0.000 2.892 182 I HA 0.570 4.740 4.170 0.000 0.000 0.306 182 I C -0.963 175.210 176.117 0.093 0.000 1.078 182 I CA -0.697 60.675 61.300 0.119 0.000 1.032 182 I CB 2.129 40.221 38.000 0.154 0.000 1.229 182 I HN 0.636 nan 8.210 nan 0.000 0.435 183 K N 3.917 124.364 120.400 0.078 0.000 3.253 183 K HA 0.421 4.742 4.320 0.000 0.000 0.174 183 K C -2.716 173.921 176.600 0.062 0.000 1.071 183 K CA -1.409 54.911 56.287 0.055 0.000 0.836 183 K CB 0.889 33.409 32.500 0.033 0.000 0.922 183 K HN 0.504 nan 8.250 nan 0.000 0.565 184 P HA 0.077 nan 4.420 nan 0.000 0.279 184 P C -0.801 176.539 177.300 0.066 0.000 1.239 184 P CA -0.350 62.804 63.100 0.089 0.000 0.789 184 P CB 0.717 32.495 31.700 0.129 0.000 0.933 185 N N 2.607 121.347 118.700 0.067 0.000 2.347 185 N HA 0.052 4.792 4.740 0.000 0.000 0.253 185 N C 1.269 176.824 175.510 0.076 0.000 1.274 185 N CA -0.493 52.590 53.050 0.056 0.000 0.941 185 N CB -0.177 38.340 38.487 0.050 0.000 1.200 185 N HN 0.254 nan 8.380 nan 0.000 0.514 186 L N -0.894 120.368 121.223 0.065 0.000 2.013 186 L HA -0.201 4.140 4.340 0.000 0.000 0.212 186 L C 2.427 179.426 176.870 0.214 0.000 1.073 186 L CA 1.882 56.786 54.840 0.106 0.000 0.753 186 L CB -0.443 41.665 42.059 0.081 0.000 0.890 186 L HN 0.777 nan 8.230 nan 0.000 0.432 187 E N -0.000 120.291 120.200 0.153 0.000 2.077 187 E HA -0.255 4.096 4.350 0.000 0.000 0.193 187 E C 1.961 178.639 176.600 0.130 0.000 0.989 187 E CA 1.347 57.829 56.400 0.136 0.000 0.800 187 E CB 0.087 29.842 29.700 0.092 0.000 0.746 187 E HN 0.496 nan 8.360 nan 0.000 0.452 188 E N 0.177 120.450 120.200 0.122 0.000 2.077 188 E HA -0.212 4.139 4.350 0.000 0.000 0.193 188 E C 2.139 178.839 176.600 0.166 0.000 0.989 188 E CA 0.843 57.318 56.400 0.125 0.000 0.800 188 E CB -0.080 29.688 29.700 0.113 0.000 0.746 188 E HN 0.191 nan 8.360 nan 0.000 0.452 189 L N 1.639 122.984 121.223 0.205 0.000 2.046 189 L HA -0.198 4.143 4.340 0.000 0.000 0.208 189 L C 1.903 178.954 176.870 0.302 0.000 1.077 189 L CA 1.796 56.806 54.840 0.283 0.000 0.747 189 L CB -0.247 41.982 42.059 0.283 0.000 0.896 189 L HN 0.062 nan 8.230 nan 0.000 0.432 190 E N -0.941 119.419 120.200 0.265 0.000 2.058 190 E HA -0.196 4.155 4.350 0.000 0.000 0.194 190 E C 2.085 178.706 176.600 0.035 0.000 0.997 190 E CA 1.049 57.479 56.400 0.049 0.000 0.801 190 E CB -0.575 29.121 29.700 -0.006 0.000 0.746 190 E HN 0.657 nan 8.360 nan 0.000 0.450 191 G N 1.384 110.226 108.800 0.070 0.000 2.476 191 G HA2 -0.277 3.684 3.960 0.000 0.000 0.218 191 G HA3 -0.277 3.684 3.960 0.000 0.000 0.218 191 G C 1.583 176.521 174.900 0.063 0.000 1.164 191 G CA 0.783 45.917 45.100 0.056 0.000 0.768 191 G HN 0.092 nan 8.290 nan 0.000 0.560 192 L N -0.330 120.954 121.223 0.102 0.000 2.046 192 L HA -0.025 4.315 4.340 0.000 0.000 0.208 192 L C 2.894 179.812 176.870 0.080 0.000 1.077 192 L CA 0.797 55.697 54.840 0.100 0.000 0.747 192 L CB -0.307 41.851 42.059 0.164 0.000 0.896 192 L HN 0.200 nan 8.230 nan 0.000 0.432 193 L N -1.036 120.251 121.223 0.107 0.000 2.162 193 L HA 0.124 4.464 4.340 0.000 0.000 0.205 193 L C 1.341 178.222 176.870 0.018 0.000 1.086 193 L CA 0.633 55.523 54.840 0.084 0.000 0.778 193 L CB -0.494 41.643 42.059 0.131 0.000 0.928 193 L HN 0.451 nan 8.230 nan 0.000 0.446 194 G N 0.793 109.587 108.800 -0.010 0.000 2.248 194 G HA2 -0.222 3.738 3.960 0.000 0.000 0.263 194 G HA3 -0.222 3.738 3.960 0.000 0.000 0.263 194 G C -0.165 174.685 174.900 -0.083 0.000 1.082 194 G CA -0.129 44.949 45.100 -0.036 0.000 0.863 194 G HN 0.414 nan 8.290 nan 0.000 0.495 195 Q N -0.849 118.851 119.800 -0.166 0.000 2.416 195 Q HA 0.668 5.008 4.340 0.000 0.000 0.279 195 Q C -1.051 174.719 176.000 -0.384 0.000 1.101 195 Q CA -1.023 54.613 55.803 -0.277 0.000 0.830 195 Q CB 1.619 30.120 28.738 -0.395 0.000 1.402 195 Q HN 0.229 nan 8.270 nan 0.000 0.445 196 D N -0.230 119.956 120.400 -0.357 0.000 2.272 196 D HA 0.499 5.140 4.640 0.000 0.000 0.247 196 D C -1.401 174.634 176.300 -0.442 0.000 0.990 196 D CA -0.245 53.560 54.000 -0.325 0.000 0.931 196 D CB 1.088 41.813 40.800 -0.125 0.000 1.195 196 D HN 0.195 nan 8.370 nan 0.000 0.477 197 F N 0.515 120.475 119.950 0.017 0.000 2.480 197 F HA 0.332 4.859 4.527 0.000 0.000 0.329 197 F C 1.096 176.900 175.800 0.008 0.000 1.091 197 F CA -0.931 57.076 58.000 0.011 0.000 0.972 197 F CB 1.561 40.568 39.000 0.012 0.000 1.150 197 F HN 0.255 nan 8.300 nan 0.000 0.467 198 S N 0.594 116.417 115.700 0.204 0.000 2.633 198 S HA 0.173 4.643 4.470 0.000 0.000 0.257 198 S C -0.111 174.545 174.600 0.094 0.000 1.265 198 S CA -0.889 57.376 58.200 0.108 0.000 0.980 198 S CB 0.637 63.883 63.200 0.077 0.000 1.017 198 S HN 0.662 nan 8.310 nan 0.000 0.577 199 E N 1.028 121.262 120.200 0.056 0.000 2.437 199 E HA 0.035 4.385 4.350 0.000 0.000 0.263 199 E C -0.306 176.312 176.600 0.030 0.000 1.030 199 E CA 0.435 56.858 56.400 0.038 0.000 0.934 199 E CB -0.168 29.547 29.700 0.025 0.000 0.943 199 E HN 0.581 nan 8.360 nan 0.000 0.444 200 N N 3.646 122.354 118.700 0.013 0.000 2.608 200 N HA -0.130 4.610 4.740 0.000 0.000 0.273 200 N C -2.111 173.393 175.510 -0.009 0.000 1.133 200 N CA 0.626 53.673 53.050 -0.004 0.000 0.726 200 N CB -0.455 38.029 38.487 -0.004 0.000 0.890 200 N HN 0.477 nan 8.380 nan 0.000 0.548 201 P HA -0.010 nan 4.420 nan 0.000 0.253 201 P C 1.506 178.708 177.300 -0.163 0.000 1.260 201 P CA -0.156 62.892 63.100 -0.085 0.000 0.800 201 P CB 0.339 31.916 31.700 -0.205 0.000 1.162 202 L N 1.276 122.425 121.223 -0.124 0.000 1.989 202 L HA -0.146 4.194 4.340 0.000 0.000 0.211 202 L C 2.501 179.264 176.870 -0.178 0.000 1.071 202 L CA 2.296 57.047 54.840 -0.149 0.000 0.749 202 L CB -1.438 40.557 42.059 -0.108 0.000 0.890 202 L HN -0.006 nan 8.230 nan 0.000 0.431 203 A N -0.646 122.098 122.820 -0.127 0.000 1.908 203 A HA -0.169 4.151 4.320 0.000 0.000 0.218 203 A C 2.435 179.963 177.584 -0.094 0.000 1.181 203 A CA 2.170 54.134 52.037 -0.120 0.000 0.627 203 A CB -1.237 17.724 19.000 -0.066 0.000 0.818 203 A HN 0.613 nan 8.150 nan 0.000 0.445 204 A N -0.761 122.041 122.820 -0.030 0.000 1.898 204 A HA 0.052 4.372 4.320 0.000 0.000 0.216 204 A C 2.236 179.844 177.584 0.040 0.000 1.181 204 A CA 1.660 53.749 52.037 0.087 0.000 0.620 204 A CB -0.891 18.288 19.000 0.299 0.000 0.819 204 A HN 0.379 nan 8.150 nan 0.000 0.442 205 V N -0.061 119.743 119.914 -0.184 0.000 2.295 205 V HA -0.326 3.794 4.120 0.000 0.000 0.246 205 V C 2.672 178.689 176.094 -0.129 0.000 1.049 205 V CA 2.251 64.413 62.300 -0.230 0.000 1.024 205 V CB -0.885 30.739 31.823 -0.331 0.000 0.648 205 V HN 0.626 nan 8.190 nan 0.000 0.447 206 Q N -0.430 119.188 119.800 -0.302 0.000 2.077 206 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 206 Q C 2.358 178.239 176.000 -0.198 0.000 0.989 206 Q CA 2.504 57.923 55.803 -0.641 0.000 0.853 206 Q CB -0.331 27.921 28.738 -0.809 0.000 0.907 206 Q HN 0.687 nan 8.270 nan 0.000 0.418 207 T N 0.456 114.957 114.554 -0.089 0.000 2.737 207 T HA -0.105 4.245 4.350 0.000 0.000 0.265 207 T C 1.819 176.584 174.700 0.108 0.000 1.038 207 T CA 1.141 63.255 62.100 0.024 0.000 1.144 207 T CB -0.329 68.558 68.868 0.030 0.000 0.866 207 T HN 0.410 nan 8.240 nan 0.000 0.434 208 A N 1.481 124.381 122.820 0.133 0.000 1.917 208 A HA -0.026 4.294 4.320 0.000 0.000 0.219 208 A C 2.182 179.896 177.584 0.215 0.000 1.182 208 A CA 1.308 53.470 52.037 0.208 0.000 0.633 208 A CB -0.887 18.267 19.000 0.257 0.000 0.819 208 A HN 0.511 nan 8.150 nan 0.000 0.448 209 L N 0.105 121.387 121.223 0.098 0.000 2.552 209 L HA -0.048 4.292 4.340 0.000 0.000 0.227 209 L C 2.309 179.303 176.870 0.207 0.000 1.146 209 L CA 1.269 56.111 54.840 0.005 0.000 0.858 209 L CB -0.490 41.572 42.059 0.006 0.000 0.969 209 L HN 0.633 nan 8.230 nan 0.000 0.451 210 T N -4.133 110.567 114.554 0.243 0.000 3.107 210 T HA 0.068 4.418 4.350 0.000 0.000 0.249 210 T C 0.815 175.627 174.700 0.188 0.000 1.096 210 T CA -0.243 61.977 62.100 0.199 0.000 1.012 210 T CB -0.034 68.936 68.868 0.170 0.000 0.977 210 T HN 0.118 nan 8.240 nan 0.000 0.527 211 K N 2.376 122.929 120.400 0.255 0.000 2.258 211 K HA 0.351 4.671 4.320 0.000 0.000 0.264 211 K C -2.241 174.448 176.600 0.148 0.000 1.007 211 K CA -1.810 54.597 56.287 0.199 0.000 0.941 211 K CB 0.071 32.710 32.500 0.232 0.000 0.966 211 K HN 0.106 nan 8.250 nan 0.000 0.480 215 A N 0.417 123.301 122.820 0.107 0.000 2.462 215 A HA 0.489 4.809 4.320 0.000 0.000 0.243 215 A C 1.607 179.221 177.584 0.050 0.000 1.076 215 A CA 1.025 53.102 52.037 0.066 0.000 0.773 215 A CB -0.318 18.701 19.000 0.031 0.000 1.010 215 A HN 1.498 nan 8.150 nan 0.000 0.493 216 G N 0.663 109.488 108.800 0.041 0.000 2.179 216 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 216 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 216 G C 0.040 174.970 174.900 0.050 0.000 0.977 216 G CA 0.413 45.541 45.100 0.047 0.000 0.641 216 G HN 0.852 nan 8.290 nan 0.000 0.533 217 I N 0.984 121.571 120.570 0.028 0.000 2.312 217 I HA 0.280 4.450 4.170 0.000 0.000 0.290 217 I C 1.390 177.414 176.117 -0.154 0.000 1.008 217 I CA -0.665 60.637 61.300 0.003 0.000 1.226 217 I CB 1.276 39.328 38.000 0.086 0.000 1.371 217 I HN 0.111 nan 8.210 nan 0.000 0.468 218 E N 4.218 124.240 120.200 -0.297 0.000 2.072 218 E HA -0.105 4.245 4.350 0.000 0.000 0.191 218 E C -0.501 175.718 176.600 -0.635 0.000 0.985 218 E CA 1.421 57.426 56.400 -0.658 0.000 0.801 218 E CB 0.264 29.492 29.700 -0.786 0.000 0.750 218 E HN 0.510 nan 8.360 nan 0.000 0.452 219 W N 0.201 121.276 121.300 -0.375 0.000 2.739 219 W HA 0.490 5.151 4.660 0.001 0.000 0.331 219 W C -0.853 175.589 176.519 -0.128 0.000 1.049 219 W CA -0.541 56.676 57.345 -0.212 0.000 1.234 219 W CB 1.243 30.570 29.460 -0.222 0.000 1.404 219 W HN -0.193 nan 8.180 nan 0.000 0.477 220 I N 4.263 124.969 120.570 0.226 0.000 2.447 220 I HA 0.376 4.546 4.170 0.000 0.000 0.287 220 I C -0.814 175.399 176.117 0.160 0.000 1.023 220 I CA -1.102 60.270 61.300 0.119 0.000 1.083 220 I CB 1.583 39.571 38.000 -0.020 0.000 1.245 220 I HN -0.073 nan 8.210 nan 0.000 0.434 221 V N 6.888 126.864 119.914 0.105 0.000 2.378 221 V HA 0.430 4.551 4.120 0.000 0.000 0.288 221 V C -0.133 175.983 176.094 0.036 0.000 1.016 221 V CA -0.542 61.799 62.300 0.068 0.000 0.840 221 V CB 1.846 33.671 31.823 0.002 0.000 0.994 221 V HN 0.407 nan 8.190 nan 0.000 0.431 222 I N 3.647 124.235 120.570 0.030 0.000 2.328 222 I HA 0.331 4.501 4.170 0.000 0.000 0.287 222 I C 0.562 176.681 176.117 0.004 0.000 1.012 222 I CA 0.200 61.504 61.300 0.007 0.000 1.195 222 I CB 1.319 39.303 38.000 -0.026 0.000 1.350 222 I HN 0.577 nan 8.210 nan 0.000 0.464 223 S N 6.214 121.917 115.700 0.006 0.000 2.565 223 S HA 0.525 4.995 4.470 0.000 0.000 0.274 223 S C 0.621 175.220 174.600 -0.001 0.000 1.309 223 S CA -0.377 57.823 58.200 0.001 0.000 1.043 223 S CB 0.613 63.814 63.200 0.002 0.000 0.939 223 S HN 0.535 nan 8.310 nan 0.000 0.504 224 L N 4.542 125.761 121.223 -0.007 0.000 3.066 224 L HA 0.358 4.699 4.340 0.000 0.000 0.265 224 L C 1.489 178.355 176.870 -0.006 0.000 1.232 224 L CA -0.105 54.730 54.840 -0.008 0.000 1.031 224 L CB -0.697 41.353 42.059 -0.015 0.000 1.379 224 L HN 1.032 nan 8.230 nan 0.000 0.563 225 G N 2.536 111.332 108.800 -0.006 0.000 2.629 225 G HA2 -0.458 3.502 3.960 0.000 0.000 0.313 225 G HA3 -0.458 3.502 3.960 0.000 0.000 0.313 225 G C 1.056 175.944 174.900 -0.020 0.000 1.217 225 G CA 0.880 45.974 45.100 -0.010 0.000 0.994 225 G HN 0.559 nan 8.290 nan 0.000 0.549 226 K N 0.186 120.575 120.400 -0.019 0.000 2.211 226 K HA -0.071 4.249 4.320 0.000 0.000 0.204 226 K C 1.255 177.840 176.600 -0.026 0.000 1.047 226 K CA 2.192 58.464 56.287 -0.025 0.000 0.935 226 K CB -0.152 32.337 32.500 -0.018 0.000 0.728 226 K HN 0.388 nan 8.250 nan 0.000 0.452 227 D N 0.996 121.385 120.400 -0.018 0.000 2.328 227 D HA 0.126 4.766 4.640 0.000 0.000 0.226 227 D C 1.076 177.366 176.300 -0.017 0.000 1.066 227 D CA 0.909 54.900 54.000 -0.016 0.000 0.861 227 D CB 0.652 41.445 40.800 -0.011 0.000 0.912 227 D HN 0.543 nan 8.370 nan 0.000 0.521 228 G N 0.788 109.575 108.800 -0.022 0.000 2.545 228 G HA2 0.080 4.040 3.960 0.000 0.000 0.240 228 G HA3 0.080 4.040 3.960 0.000 0.000 0.240 228 G C -0.396 174.496 174.900 -0.013 0.000 1.172 228 G CA -0.049 45.038 45.100 -0.022 0.000 0.949 228 G HN 0.741 nan 8.290 nan 0.000 0.574 229 A N -1.211 121.610 122.820 0.000 0.000 2.610 229 A HA 0.806 5.126 4.320 0.000 0.000 0.291 229 A C -0.991 176.619 177.584 0.042 0.000 1.086 229 A CA -0.076 51.968 52.037 0.012 0.000 0.677 229 A CB 1.188 20.191 19.000 0.006 0.000 1.278 229 A HN 1.426 nan 8.150 nan 0.000 0.414 230 I N 0.581 121.184 120.570 0.055 0.000 2.474 230 I HA 0.693 4.864 4.170 0.000 0.000 0.294 230 I C 0.342 176.556 176.117 0.161 0.000 1.005 230 I CA -0.364 61.004 61.300 0.113 0.000 1.113 230 I CB 2.068 40.108 38.000 0.067 0.000 1.289 230 I HN 0.897 nan 8.210 nan 0.000 0.436 231 A N 5.672 128.657 122.820 0.275 0.000 2.527 231 A HA 0.822 5.143 4.320 0.000 0.000 0.293 231 A C -1.223 176.545 177.584 0.307 0.000 1.117 231 A CA -0.706 51.518 52.037 0.311 0.000 0.723 231 A CB 2.115 21.337 19.000 0.370 0.000 1.313 231 A HN 0.655 nan 8.150 nan 0.000 0.411 232 K N 0.896 121.372 120.400 0.127 0.000 2.507 232 K HA 0.398 4.719 4.320 0.000 0.000 0.251 232 K C -1.716 174.716 176.600 -0.280 0.000 0.943 232 K CA -0.377 55.732 56.287 -0.297 0.000 0.794 232 K CB 1.201 33.248 32.500 -0.757 0.000 1.188 232 K HN 0.944 nan 8.250 nan 0.000 0.428 233 H N 5.427 124.129 119.070 -0.614 0.000 2.685 233 H HA 0.188 4.745 4.556 0.001 0.000 0.307 233 H C 0.079 175.032 175.328 -0.626 0.000 1.017 233 H CA -0.278 55.105 56.048 -1.108 0.000 1.237 233 H CB 0.325 29.113 29.762 -1.625 0.000 1.409 233 H HN 0.881 nan 8.280 nan 0.000 0.488 234 H N 2.637 121.300 119.070 -0.678 0.000 1.452 234 H HA -0.278 4.278 4.556 0.000 0.000 0.090 234 H C 0.198 175.287 175.328 -0.397 0.000 0.942 234 H CA 1.880 57.631 56.048 -0.494 0.000 1.901 234 H CB -0.677 28.761 29.762 -0.541 0.000 2.257 234 H HN 0.727 nan 8.280 nan 0.000 0.961 235 D N 1.875 122.173 120.400 -0.171 0.000 2.369 235 D HA 0.043 4.683 4.640 0.000 0.000 0.211 235 D C 0.541 176.721 176.300 -0.199 0.000 1.077 235 D CA 0.200 54.097 54.000 -0.172 0.000 0.842 235 D CB 0.182 40.927 40.800 -0.092 0.000 0.947 235 D HN 0.200 nan 8.370 nan 0.000 0.509 236 Q N 0.534 120.169 119.800 -0.275 0.000 2.322 236 Q HA 0.244 4.584 4.340 0.000 0.000 0.256 236 Q C -1.125 174.601 176.000 -0.458 0.000 0.960 236 Q CA -0.194 55.415 55.803 -0.324 0.000 0.934 236 Q CB 0.227 28.760 28.738 -0.342 0.000 1.200 236 Q HN -0.142 nan 8.270 nan 0.000 0.435 237 F N 3.381 123.150 119.950 -0.301 0.000 2.371 237 F HA 0.454 4.982 4.527 0.000 0.000 0.329 237 F C -0.463 175.122 175.800 -0.358 0.000 1.107 237 F CA -0.001 57.876 58.000 -0.205 0.000 1.137 237 F CB 0.897 39.836 39.000 -0.102 0.000 1.214 237 F HN 0.479 nan 8.300 nan 0.000 0.536 238 Y N 0.652 121.104 120.300 0.254 0.000 2.492 238 Y HA 0.545 5.096 4.550 0.001 0.000 0.346 238 Y C -0.540 175.448 175.900 0.147 0.000 0.997 238 Y CA -1.242 56.964 58.100 0.176 0.000 1.025 238 Y CB 1.893 40.462 38.460 0.183 0.000 1.263 238 Y HN 0.344 nan 8.280 nan 0.000 0.454 239 R N 1.369 122.023 120.500 0.256 0.000 2.338 239 R HA 0.753 5.093 4.340 0.000 0.000 0.317 239 R C -2.029 174.352 176.300 0.136 0.000 0.968 239 R CA -0.647 55.545 56.100 0.153 0.000 0.849 239 R CB 1.143 31.495 30.300 0.086 0.000 1.128 239 R HN 0.520 nan 8.270 nan 0.000 0.448 240 V N 5.464 125.431 119.914 0.089 0.000 2.357 240 V HA 0.419 4.539 4.120 0.000 0.000 0.284 240 V C -0.397 175.708 176.094 0.018 0.000 1.018 240 V CA -0.784 61.542 62.300 0.045 0.000 0.841 240 V CB 1.472 33.302 31.823 0.011 0.000 0.991 240 V HN 0.684 nan 8.190 nan 0.000 0.437 241 K N 6.011 126.418 120.400 0.012 0.000 2.185 241 K HA 0.741 5.061 4.320 0.000 0.000 0.269 241 K C -0.527 176.062 176.600 -0.018 0.000 0.987 241 K CA -0.373 55.913 56.287 -0.001 0.000 0.865 241 K CB 1.898 34.400 32.500 0.004 0.000 1.090 241 K HN 0.761 nan 8.250 nan 0.000 0.450 242 I N -0.865 119.687 120.570 -0.030 0.000 2.740 242 I HA 0.565 4.735 4.170 0.000 0.000 0.303 242 I C -2.506 173.583 176.117 -0.047 0.000 1.044 242 I CA -2.955 58.315 61.300 -0.049 0.000 1.064 242 I CB 1.444 39.399 38.000 -0.075 0.000 1.249 242 I HN 0.319 nan 8.210 nan 0.000 0.433 243 P HA 0.124 nan 4.420 nan 0.000 0.266 243 P C -0.414 176.854 177.300 -0.053 0.000 1.195 243 P CA 0.060 63.137 63.100 -0.039 0.000 0.768 243 P CB 0.375 32.062 31.700 -0.020 0.000 0.838 244 T N 2.919 117.454 114.554 -0.031 0.000 2.930 244 T HA 0.376 4.726 4.350 0.000 0.000 0.306 244 T C 0.574 175.256 174.700 -0.030 0.000 1.045 244 T CA 0.262 62.344 62.100 -0.030 0.000 1.134 244 T CB -0.296 68.563 68.868 -0.016 0.000 0.961 244 T HN 0.346 nan 8.240 nan 0.000 0.545 245 I N -0.093 120.456 120.570 -0.035 0.000 3.074 245 I HA 0.513 4.683 4.170 0.000 0.000 0.310 245 I C -0.738 175.372 176.117 -0.011 0.000 1.153 245 I CA -1.340 59.945 61.300 -0.025 0.000 0.993 245 I CB 2.132 40.096 38.000 -0.059 0.000 1.237 245 I HN 0.334 nan 8.210 nan 0.000 0.443 246 Q N 3.042 122.843 119.800 0.003 0.000 2.490 246 Q HA 0.528 4.868 4.340 0.000 0.000 0.226 246 Q C -0.279 175.725 176.000 0.006 0.000 1.132 246 Q CA -0.646 55.160 55.803 0.005 0.000 0.928 246 Q CB 1.300 30.045 28.738 0.011 0.000 1.299 246 Q HN 0.759 nan 8.270 nan 0.000 0.528 247 A N 3.233 126.053 122.820 -0.000 0.000 2.444 247 A HA 0.051 4.371 4.320 0.000 0.000 0.287 247 A C 0.855 178.444 177.584 0.008 0.000 1.195 247 A CA -0.114 51.924 52.037 0.001 0.000 0.858 247 A CB 0.206 19.204 19.000 -0.005 0.000 1.117 247 A HN 0.725 nan 8.150 nan 0.000 0.521 248 K N 1.126 121.535 120.400 0.015 0.000 2.026 248 K HA -0.117 4.203 4.320 0.000 0.000 0.208 248 K C 0.290 176.901 176.600 0.019 0.000 1.048 248 K CA 1.407 57.706 56.287 0.019 0.000 0.929 248 K CB 0.047 32.564 32.500 0.028 0.000 0.713 248 K HN 0.762 nan 8.250 nan 0.000 0.439 249 N N -1.176 117.536 118.700 0.020 0.000 2.655 249 N HA 0.089 4.829 4.740 0.000 0.000 0.277 249 N C -2.601 172.921 175.510 0.020 0.000 1.177 249 N CA -1.459 51.604 53.050 0.021 0.000 0.882 249 N CB 1.723 40.227 38.487 0.029 0.000 1.481 249 N HN -0.230 nan 8.380 nan 0.000 0.547 250 P HA 0.008 nan 4.420 nan 0.000 0.231 250 P C 0.160 177.471 177.300 0.017 0.000 1.168 250 P CA 0.198 63.305 63.100 0.011 0.000 0.779 250 P CB 0.453 32.158 31.700 0.007 0.000 0.844 251 V N 1.209 121.136 119.914 0.022 0.000 2.720 251 V HA 0.173 4.293 4.120 0.000 0.000 0.307 251 V C 1.912 178.024 176.094 0.030 0.000 1.071 251 V CA 1.796 64.112 62.300 0.027 0.000 1.199 251 V CB -0.735 31.105 31.823 0.029 0.000 0.900 251 V HN 0.524 nan 8.190 nan 0.000 0.494 252 G N 3.993 112.812 108.800 0.031 0.000 2.168 252 G HA2 -0.315 3.646 3.960 0.000 0.000 0.263 252 G HA3 -0.315 3.646 3.960 0.000 0.000 0.263 252 G C 1.031 175.947 174.900 0.028 0.000 0.977 252 G CA 0.662 45.782 45.100 0.033 0.000 0.659 252 G HN 0.755 nan 8.290 nan 0.000 0.533 253 S N -0.131 115.581 115.700 0.021 0.000 2.447 253 S HA 0.095 4.565 4.470 0.000 0.000 0.233 253 S C 2.456 177.063 174.600 0.011 0.000 1.006 253 S CA 1.543 59.750 58.200 0.012 0.000 0.957 253 S CB -0.221 62.980 63.200 0.002 0.000 0.773 253 S HN 1.091 nan 8.310 nan 0.000 0.507 254 G N 1.721 110.531 108.800 0.016 0.000 2.403 254 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 254 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 254 G C 1.020 175.932 174.900 0.020 0.000 1.154 254 G CA 0.592 45.703 45.100 0.018 0.000 0.784 254 G HN 0.399 nan 8.290 nan 0.000 0.538 255 D N 1.316 121.732 120.400 0.026 0.000 2.117 255 D HA -0.053 4.587 4.640 0.000 0.000 0.197 255 D C 2.805 179.121 176.300 0.026 0.000 0.987 255 D CA 1.212 55.230 54.000 0.029 0.000 0.829 255 D CB -0.364 40.458 40.800 0.037 0.000 0.961 255 D HN 0.310 nan 8.370 nan 0.000 0.460 256 A N 0.593 123.427 122.820 0.024 0.000 1.930 256 A HA -0.140 4.180 4.320 0.000 0.000 0.217 256 A C 2.378 179.974 177.584 0.020 0.000 1.175 256 A CA 1.883 53.933 52.037 0.021 0.000 0.627 256 A CB -0.820 18.189 19.000 0.015 0.000 0.815 256 A HN 0.187 nan 8.150 nan 0.000 0.443 257 T N 0.436 114.999 114.554 0.014 0.000 2.746 257 T HA -0.082 4.268 4.350 0.000 0.000 0.267 257 T C 1.795 176.499 174.700 0.007 0.000 1.039 257 T CA 1.298 63.404 62.100 0.009 0.000 1.142 257 T CB -0.262 68.604 68.868 -0.004 0.000 0.866 257 T HN 0.308 nan 8.240 nan 0.000 0.444 258 I N 1.622 122.197 120.570 0.008 0.000 2.226 258 I HA -0.164 4.006 4.170 0.000 0.000 0.245 258 I C 2.914 179.037 176.117 0.011 0.000 1.100 258 I CA 1.224 62.527 61.300 0.005 0.000 1.374 258 I CB -1.374 36.633 38.000 0.012 0.000 1.057 258 I HN 0.197 nan 8.210 nan 0.000 0.413 259 A N 0.923 123.755 122.820 0.020 0.000 1.883 259 A HA -0.136 4.184 4.320 0.000 0.000 0.217 259 A C 2.503 180.109 177.584 0.036 0.000 1.186 259 A CA 1.951 54.002 52.037 0.023 0.000 0.624 259 A CB -1.344 17.668 19.000 0.019 0.000 0.822 259 A HN 0.431 nan 8.150 nan 0.000 0.444 260 G N -0.187 108.646 108.800 0.054 0.000 2.418 260 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 260 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 260 G C 1.570 176.533 174.900 0.105 0.000 1.158 260 G CA 1.090 46.267 45.100 0.129 0.000 0.771 260 G HN 0.438 nan 8.290 nan 0.000 0.545 261 L N 0.692 121.929 121.223 0.023 0.000 2.017 261 L HA -0.062 4.278 4.340 0.000 0.000 0.208 261 L C 3.435 180.264 176.870 -0.068 0.000 1.073 261 L CA 1.109 55.914 54.840 -0.058 0.000 0.745 261 L CB -0.482 41.512 42.059 -0.108 0.000 0.894 261 L HN 0.298 nan 8.230 nan 0.000 0.432 262 A N -0.718 122.082 122.820 -0.034 0.000 1.908 262 A HA -0.295 4.025 4.320 0.000 0.000 0.218 262 A C 2.218 179.760 177.584 -0.071 0.000 1.181 262 A CA 1.732 53.742 52.037 -0.045 0.000 0.627 262 A CB -0.936 18.055 19.000 -0.015 0.000 0.818 262 A HN 0.490 nan 8.150 nan 0.000 0.445 263 Y N 0.769 120.952 120.300 -0.196 0.000 2.181 263 Y HA -0.046 4.504 4.550 0.001 0.000 0.288 263 Y C 2.449 178.097 175.900 -0.420 0.000 1.146 263 Y CA 1.471 59.383 58.100 -0.312 0.000 1.164 263 Y CB -0.760 37.470 38.460 -0.382 0.000 0.982 263 Y HN 0.225 nan 8.280 nan 0.000 0.515 264 G N 0.394 108.966 108.800 -0.379 0.000 2.418 264 G HA2 -0.247 3.714 3.960 0.000 0.000 0.217 264 G HA3 -0.247 3.714 3.960 0.000 0.000 0.217 264 G C 1.704 176.436 174.900 -0.281 0.000 1.158 264 G CA 1.193 46.060 45.100 -0.388 0.000 0.771 264 G HN 0.456 nan 8.290 nan 0.000 0.545 265 L N 0.655 121.750 121.223 -0.214 0.000 2.042 265 L HA -0.092 4.249 4.340 0.000 0.000 0.210 265 L C 3.371 180.114 176.870 -0.211 0.000 1.076 265 L CA 1.093 55.826 54.840 -0.179 0.000 0.749 265 L CB -0.353 41.609 42.059 -0.162 0.000 0.893 265 L HN 0.318 nan 8.230 nan 0.000 0.432 266 A N 0.595 123.260 122.820 -0.258 0.000 2.015 266 A HA -0.171 4.149 4.320 0.000 0.000 0.219 266 A C 2.058 179.468 177.584 -0.291 0.000 1.163 266 A CA 1.477 53.362 52.037 -0.254 0.000 0.646 266 A CB -0.346 18.506 19.000 -0.247 0.000 0.806 266 A HN 0.539 nan 8.150 nan 0.000 0.448 267 K N -1.023 119.144 120.400 -0.388 0.000 2.410 267 K HA 0.107 4.427 4.320 0.000 0.000 0.200 267 K C -0.740 175.738 176.600 -0.203 0.000 1.023 267 K CA 0.292 56.371 56.287 -0.346 0.000 1.149 267 K CB -0.039 32.139 32.500 -0.536 0.000 0.859 267 K HN 0.173 nan 8.250 nan 0.000 0.514 268 D N 1.293 121.598 120.400 -0.159 0.000 2.689 268 D HA -0.167 4.473 4.640 0.000 0.000 0.237 268 D C -0.504 175.773 176.300 -0.038 0.000 1.148 268 D CA 1.005 54.958 54.000 -0.078 0.000 0.656 268 D CB -0.857 39.913 40.800 -0.051 0.000 1.050 268 D HN 0.620 nan 8.370 nan 0.000 0.426 269 A N 1.125 123.915 122.820 -0.049 0.000 2.477 269 A HA 0.422 4.742 4.320 0.000 0.000 0.246 269 A C -1.434 176.181 177.584 0.052 0.000 1.078 269 A CA -0.760 51.289 52.037 0.021 0.000 0.770 269 A CB 0.425 19.462 19.000 0.063 0.000 1.011 269 A HN 0.064 nan 8.150 nan 0.000 0.494 270 P HA 0.145 nan 4.420 nan 0.000 0.271 270 P C 0.998 178.355 177.300 0.095 0.000 1.244 270 P CA 0.474 63.634 63.100 0.100 0.000 0.793 270 P CB 0.581 32.339 31.700 0.096 0.000 0.984 271 A N 1.642 124.553 122.820 0.151 0.000 1.884 271 A HA -0.231 4.090 4.320 0.000 0.000 0.219 271 A C 2.306 179.876 177.584 -0.023 0.000 1.197 271 A CA 2.862 55.004 52.037 0.175 0.000 0.637 271 A CB -1.748 17.441 19.000 0.315 0.000 0.827 271 A HN 0.613 nan 8.150 nan 0.000 0.450 272 A N -0.795 122.026 122.820 0.002 0.000 1.898 272 A HA -0.167 4.153 4.320 0.000 0.000 0.216 272 A C 2.074 179.626 177.584 -0.053 0.000 1.181 272 A CA 1.802 53.810 52.037 -0.048 0.000 0.620 272 A CB -0.572 18.443 19.000 0.026 0.000 0.819 272 A HN 0.699 nan 8.150 nan 0.000 0.442 273 E N -0.462 119.738 120.200 0.001 0.000 2.077 273 E HA -0.214 4.137 4.350 0.000 0.000 0.193 273 E C 1.917 178.578 176.600 0.101 0.000 0.989 273 E CA 1.399 57.819 56.400 0.033 0.000 0.800 273 E CB -0.207 29.561 29.700 0.114 0.000 0.746 273 E HN 0.454 nan 8.360 nan 0.000 0.452 274 L N 0.998 122.242 121.223 0.035 0.000 2.012 274 L HA -0.183 4.157 4.340 0.000 0.000 0.210 274 L C 2.197 178.995 176.870 -0.121 0.000 1.073 274 L CA 1.638 56.455 54.840 -0.038 0.000 0.748 274 L CB -0.486 41.421 42.059 -0.253 0.000 0.891 274 L HN 0.214 nan 8.230 nan 0.000 0.431 275 L N -0.718 120.358 121.223 -0.245 0.000 2.083 275 L HA -0.228 4.112 4.340 0.000 0.000 0.209 275 L C 2.605 179.405 176.870 -0.118 0.000 1.083 275 L CA 1.512 56.209 54.840 -0.237 0.000 0.752 275 L CB -0.613 41.280 42.059 -0.276 0.000 0.899 275 L HN 0.257 nan 8.230 nan 0.000 0.433 276 K N -0.783 119.555 120.400 -0.104 0.000 2.057 276 K HA -0.198 4.123 4.320 0.000 0.000 0.207 276 K C 1.963 178.492 176.600 -0.119 0.000 1.049 276 K CA 1.803 58.009 56.287 -0.134 0.000 0.931 276 K CB -0.310 32.068 32.500 -0.204 0.000 0.714 276 K HN 0.236 nan 8.250 nan 0.000 0.440 277 W N 1.640 122.913 121.300 -0.044 0.000 2.338 277 W HA -0.127 4.533 4.660 0.000 0.000 0.304 277 W C 1.582 178.082 176.519 -0.033 0.000 1.212 277 W CA 0.835 58.175 57.345 -0.007 0.000 1.264 277 W CB -0.867 28.619 29.460 0.044 0.000 1.142 277 W HN 0.126 nan 8.180 nan 0.000 0.512 281 A N 0.980 123.840 122.820 0.067 0.000 1.872 281 A HA 0.442 4.762 4.320 0.000 0.000 0.214 281 A C 1.796 179.391 177.584 0.018 0.000 1.187 281 A CA 1.719 53.792 52.037 0.060 0.000 0.614 281 A CB -1.305 17.742 19.000 0.077 0.000 0.826 281 A HN 1.580 nan 8.150 nan 0.000 0.442 285 N N 1.387 120.085 118.700 -0.003 0.000 2.104 285 N HA -0.057 4.683 4.740 0.000 0.000 0.190 285 N C 1.712 177.228 175.510 0.011 0.000 1.024 285 N CA 2.450 55.499 53.050 -0.001 0.000 0.853 285 N CB -0.187 38.304 38.487 0.007 0.000 1.008 285 N HN 0.596 nan 8.380 nan 0.000 0.424 286 A N 0.025 122.846 122.820 0.002 0.000 1.969 286 A HA -0.114 4.206 4.320 0.000 0.000 0.218 286 A C 1.959 179.551 177.584 0.013 0.000 1.169 286 A CA 1.138 53.177 52.037 0.003 0.000 0.635 286 A CB -0.478 18.513 19.000 -0.016 0.000 0.810 286 A HN 0.507 nan 8.150 nan 0.000 0.445 287 Q N -0.127 119.684 119.800 0.019 0.000 2.488 287 Q HA -0.009 4.331 4.340 0.000 0.000 0.211 287 Q C -0.299 175.723 176.000 0.037 0.000 0.967 287 Q CA 0.396 56.218 55.803 0.033 0.000 0.926 287 Q CB 0.164 28.936 28.738 0.057 0.000 0.992 287 Q HN 0.534 nan 8.270 nan 0.000 0.506 288 E N 0.737 120.962 120.200 0.041 0.000 2.204 288 E HA 0.256 4.606 4.350 0.000 0.000 0.276 288 E C -0.633 176.006 176.600 0.066 0.000 0.974 288 E CA -0.464 55.978 56.400 0.069 0.000 0.815 288 E CB 1.630 31.392 29.700 0.103 0.000 1.119 288 E HN 0.088 nan 8.360 nan 0.000 0.393 292 G N 2.094 110.945 108.800 0.085 0.000 2.256 292 G HA2 -0.153 3.807 3.960 0.000 0.000 0.272 292 G HA3 -0.153 3.807 3.960 0.000 0.000 0.272 292 G C -0.349 174.644 174.900 0.155 0.000 1.076 292 G CA 0.783 45.939 45.100 0.094 0.000 0.882 292 G HN 1.289 nan 8.290 nan 0.000 0.497 293 H N -1.479 117.606 119.070 0.026 0.000 2.974 293 H HA 0.690 5.247 4.556 0.000 0.000 0.366 293 H C -0.487 174.856 175.328 0.024 0.000 1.155 293 H CA -0.124 55.939 56.048 0.026 0.000 1.186 293 H CB 2.315 32.092 29.762 0.025 0.000 1.799 293 H HN 0.983 nan 8.280 nan 0.000 0.541 294 V N 1.823 121.394 119.914 -0.572 0.000 2.841 294 V HA 0.413 4.533 4.120 0.000 0.000 0.310 294 V C -0.665 175.127 176.094 -0.503 0.000 1.090 294 V CA -1.017 61.022 62.300 -0.436 0.000 0.930 294 V CB 2.056 33.780 31.823 -0.164 0.000 1.014 294 V HN 0.856 nan 8.190 nan 0.000 0.425 295 D N 2.585 122.800 120.400 -0.309 0.000 2.336 295 D HA 0.179 4.819 4.640 0.000 0.000 0.249 295 D C 0.848 177.086 176.300 -0.103 0.000 1.213 295 D CA 0.325 54.229 54.000 -0.159 0.000 0.870 295 D CB 1.929 42.676 40.800 -0.088 0.000 1.076 295 D HN 0.550 nan 8.370 nan 0.000 0.483 296 V N 4.769 124.635 119.914 -0.080 0.000 2.867 296 V HA -0.155 3.966 4.120 0.000 0.000 0.260 296 V C 1.667 177.737 176.094 -0.039 0.000 1.099 296 V CA 1.538 63.809 62.300 -0.048 0.000 1.122 296 V CB -0.080 31.716 31.823 -0.045 0.000 0.708 296 V HN 0.451 nan 8.190 nan 0.000 0.490 297 E N -0.114 120.052 120.200 -0.057 0.000 2.170 297 E HA -0.082 4.269 4.350 0.000 0.000 0.191 297 E C 1.991 178.510 176.600 -0.135 0.000 0.981 297 E CA 0.644 57.000 56.400 -0.074 0.000 0.830 297 E CB -0.465 29.201 29.700 -0.057 0.000 0.775 297 E HN 0.556 nan 8.360 nan 0.000 0.470 298 N N 0.847 119.457 118.700 -0.151 0.000 2.069 298 N HA -0.126 4.615 4.740 0.000 0.000 0.191 298 N C 1.972 177.262 175.510 -0.368 0.000 1.031 298 N CA 0.921 53.803 53.050 -0.280 0.000 0.852 298 N CB -0.390 38.012 38.487 -0.142 0.000 1.018 298 N HN -0.025 nan 8.380 nan 0.000 0.423 299 V N 1.359 121.197 119.914 -0.126 0.000 2.255 299 V HA -0.237 3.884 4.120 0.000 0.000 0.247 299 V C 2.123 178.126 176.094 -0.151 0.000 1.051 299 V CA 1.623 63.902 62.300 -0.036 0.000 1.018 299 V CB -0.387 31.461 31.823 0.043 0.000 0.641 299 V HN 0.345 nan 8.190 nan 0.000 0.445 300 K N -0.199 120.109 120.400 -0.154 0.000 2.147 300 K HA -0.190 4.130 4.320 0.000 0.000 0.205 300 K C 2.230 178.710 176.600 -0.201 0.000 1.049 300 K CA 1.341 57.512 56.287 -0.192 0.000 0.936 300 K CB -0.210 32.238 32.500 -0.087 0.000 0.722 300 K HN 0.428 nan 8.250 nan 0.000 0.446 301 K N -0.081 120.181 120.400 -0.230 0.000 2.057 301 K HA -0.122 4.199 4.320 0.000 0.000 0.207 301 K C 2.000 178.486 176.600 -0.190 0.000 1.049 301 K CA 1.128 57.277 56.287 -0.230 0.000 0.931 301 K CB -0.105 32.219 32.500 -0.294 0.000 0.714 301 K HN 0.240 nan 8.250 nan 0.000 0.440 302 H N 0.796 119.796 119.070 -0.118 0.000 2.423 302 H HA -0.003 4.553 4.556 0.001 0.000 0.297 302 H C 1.199 176.433 175.328 -0.158 0.000 1.075 302 H CA 0.609 56.586 56.048 -0.118 0.000 1.342 302 H CB -0.462 29.236 29.762 -0.107 0.000 1.395 302 H HN 0.053 nan 8.280 nan 0.000 0.530 306 I N 1.642 122.191 120.570 -0.035 0.000 2.359 306 I HA 0.263 4.433 4.170 0.000 0.000 0.294 306 I C -0.294 175.807 176.117 -0.028 0.000 0.987 306 I CA -0.470 60.807 61.300 -0.039 0.000 1.225 306 I CB 1.409 39.372 38.000 -0.063 0.000 1.366 306 I HN -0.235 nan 8.210 nan 0.000 0.466 307 Q N 4.936 124.729 119.800 -0.012 0.000 2.307 307 Q HA 0.466 4.807 4.340 0.000 0.000 0.262 307 Q C -0.988 175.027 176.000 0.024 0.000 0.961 307 Q CA -0.457 55.350 55.803 0.007 0.000 0.882 307 Q CB 2.230 30.977 28.738 0.015 0.000 1.264 307 Q HN 0.380 nan 8.270 nan 0.000 0.446 308 V N 3.483 123.420 119.914 0.039 0.000 2.364 308 V HA 0.372 4.492 4.120 0.000 0.000 0.272 308 V C -0.519 175.660 176.094 0.142 0.000 1.036 308 V CA -0.678 61.673 62.300 0.086 0.000 0.880 308 V CB 1.380 33.236 31.823 0.055 0.000 0.991 308 V HN 0.526 nan 8.190 nan 0.000 0.460 309 V N 5.097 125.118 119.914 0.179 0.000 2.350 309 V HA 0.310 4.430 4.120 0.000 0.000 0.285 309 V C 0.279 176.488 176.094 0.192 0.000 1.014 309 V CA -0.744 61.646 62.300 0.150 0.000 0.831 309 V CB 1.472 33.350 31.823 0.093 0.000 1.000 309 V HN 0.887 nan 8.190 nan 0.000 0.433 310 E N 4.726 125.010 120.200 0.141 0.000 2.366 310 E HA 0.267 4.617 4.350 0.000 0.000 0.266 310 E C -0.667 175.923 176.600 -0.017 0.000 1.015 310 E CA 0.056 56.450 56.400 -0.010 0.000 0.906 310 E CB 1.112 30.792 29.700 -0.032 0.000 0.979 310 E HN 0.522 nan 8.360 nan 0.000 0.443 311 I N 2.484 123.028 120.570 -0.043 0.000 2.385 311 I HA 0.235 4.405 4.170 0.000 0.000 0.294 311 I C 0.448 176.553 176.117 -0.021 0.000 0.988 311 I CA -0.596 60.696 61.300 -0.013 0.000 1.265 311 I CB 1.500 39.505 38.000 0.007 0.000 1.388 311 I HN 0.499 nan 8.210 nan 0.000 0.480 312 A N 6.995 129.802 122.820 -0.023 0.000 2.445 312 A HA 0.317 4.637 4.320 0.000 0.000 0.242 312 A C 0.130 177.702 177.584 -0.020 0.000 1.075 312 A CA -0.451 51.574 52.037 -0.020 0.000 0.777 312 A CB 0.196 19.184 19.000 -0.021 0.000 1.013 312 A HN 0.616 nan 8.150 nan 0.000 0.493 313 K N 1.463 121.861 120.400 -0.004 0.000 2.138 313 K HA 0.169 4.489 4.320 0.000 0.000 0.251 313 K C 0.899 177.485 176.600 -0.023 0.000 1.015 313 K CA -0.229 56.059 56.287 0.001 0.000 0.917 313 K CB 0.290 32.806 32.500 0.026 0.000 1.021 313 K HN 0.853 nan 8.250 nan 0.000 0.485 314 E N -0.270 119.912 120.200 -0.030 0.000 4.245 314 E HA -0.318 4.033 4.350 0.000 0.000 0.195 314 E C 0.842 177.431 176.600 -0.018 0.000 1.285 314 E CA 2.410 58.797 56.400 -0.021 0.000 2.116 314 E CB -0.780 28.917 29.700 -0.004 0.000 1.909 314 E HN 0.842 nan 8.360 nan 0.000 0.267 315 G N 0.000 108.792 108.800 -0.013 0.000 5.446 315 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 315 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 315 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 315 G HN 0.000 nan 8.290 nan 0.000 0.925