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 3mg2_1_A DATA FIRST_RESID 4 DATA SEQUENCE TIDSARGIFP NTLAADVVPA TIARFSQLNA EDQLALIWFA SLEMGKTLTI DATA SEQUENCE AAPGAASMQL AENALKEIQA MGPLQQTQAM CDLANRADTP LCRTYASWSP DATA SEQUENCE NIKLGFWYRL GELMEQGFVA PIPAGYQLSA NANAVLATIQ GLESGQQITV DATA SEQUENCE LRNAVVDMGF XXXXXXXXIA EPVVPPQDTA SRTKVSIEGV TNATVLNYMD DATA SEQUENCE NLNANDFDTL IELFTSDGAL QPPFQRPIVG KENVLRFFRE ECQNLKLIPE DATA SEQUENCE RGVTEPAEDG FTQIKVTGKV QTPWFGGNVG MNIAWRFLLN PEGKIFFVAI DATA SEQUENCE DLLASPKEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.774 174.700 0.124 0.000 1.109 4 T CA 0.000 62.152 62.100 0.087 0.000 1.349 4 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 5 I N 1.104 121.710 120.570 0.059 0.000 2.179 5 I HA -0.113 4.059 4.170 0.003 0.000 0.242 5 I C 1.947 177.912 176.117 -0.254 0.000 1.088 5 I CA 1.571 62.777 61.300 -0.158 0.000 1.357 5 I CB -0.597 37.304 38.000 -0.164 0.000 1.051 5 I HN 0.757 nan 8.210 nan 0.000 0.409 6 D N 0.617 120.928 120.400 -0.147 0.000 2.182 6 D HA -0.135 4.507 4.640 0.003 0.000 0.201 6 D C 2.359 178.552 176.300 -0.179 0.000 0.986 6 D CA 1.647 55.558 54.000 -0.150 0.000 0.847 6 D CB -0.001 40.750 40.800 -0.080 0.000 0.942 6 D HN 0.399 nan 8.370 nan 0.000 0.467 7 S N 0.511 116.120 115.700 -0.152 0.000 2.387 7 S HA -0.030 4.441 4.470 0.003 0.000 0.226 7 S C 2.210 176.678 174.600 -0.219 0.000 1.026 7 S CA 1.024 59.136 58.200 -0.147 0.000 0.972 7 S CB -0.309 62.826 63.200 -0.107 0.000 0.814 7 S HN 0.206 nan 8.310 nan 0.000 0.477 8 A N 2.390 125.024 122.820 -0.310 0.000 2.076 8 A HA -0.073 4.249 4.320 0.003 0.000 0.220 8 A C 2.264 179.460 177.584 -0.647 0.000 1.160 8 A CA 1.279 53.042 52.037 -0.457 0.000 0.653 8 A CB -0.741 17.920 19.000 -0.564 0.000 0.801 8 A HN 0.601 nan 8.150 nan 0.000 0.455 9 R N -0.923 119.191 120.500 -0.643 0.000 2.303 9 R HA -0.124 4.217 4.340 0.003 0.000 0.225 9 R C 1.670 177.914 176.300 -0.094 0.000 1.114 9 R CA 0.852 56.756 56.100 -0.326 0.000 1.007 9 R CB -0.328 29.866 30.300 -0.176 0.000 0.861 9 R HN 0.506 nan 8.270 nan 0.000 0.471 10 G N 1.067 109.798 108.800 -0.114 0.000 3.337 10 G HA2 0.146 4.107 3.960 0.003 0.000 0.246 10 G HA3 0.146 4.107 3.960 0.003 0.000 0.246 10 G C 0.605 175.482 174.900 -0.038 0.000 1.131 10 G CA -0.463 44.607 45.100 -0.051 0.000 0.773 10 G HN 0.221 nan 8.290 nan 0.000 0.544 11 I N -2.865 117.690 120.570 -0.025 0.000 2.696 11 I HA 0.499 4.670 4.170 0.003 0.000 0.284 11 I C 0.028 176.174 176.117 0.048 0.000 1.129 11 I CA -0.684 60.560 61.300 -0.094 0.000 1.410 11 I CB 0.105 38.050 38.000 -0.093 0.000 1.399 11 I HN 0.086 nan 8.210 nan 0.000 0.579 12 F N 3.043 123.025 119.950 0.053 0.000 2.773 12 F HA -0.109 4.419 4.527 0.002 0.000 0.251 12 F C -1.416 174.404 175.800 0.033 0.000 1.020 12 F CA 0.131 58.159 58.000 0.047 0.000 0.924 12 F CB -1.716 37.321 39.000 0.061 0.000 0.919 12 F HN 0.552 nan 8.300 nan 0.000 0.846 13 P HA -0.108 nan 4.420 nan 0.000 0.230 13 P C 1.241 178.591 177.300 0.083 0.000 1.158 13 P CA 1.839 64.987 63.100 0.079 0.000 0.769 13 P CB -0.130 31.590 31.700 0.033 0.000 0.807 14 N N 0.027 118.791 118.700 0.106 0.000 2.396 14 N HA -0.058 4.684 4.740 0.003 0.000 0.180 14 N C 0.948 176.503 175.510 0.076 0.000 1.028 14 N CA 0.839 53.940 53.050 0.085 0.000 0.893 14 N CB -1.480 37.062 38.487 0.092 0.000 0.967 14 N HN 0.147 nan 8.380 nan 0.000 0.440 15 T N 1.453 116.063 114.554 0.093 0.000 2.758 15 T HA 0.221 4.573 4.350 0.003 0.000 0.281 15 T C -0.007 174.716 174.700 0.038 0.000 0.963 15 T CA -0.069 62.065 62.100 0.057 0.000 1.201 15 T CB 0.056 68.959 68.868 0.058 0.000 0.906 15 T HN 0.358 nan 8.240 nan 0.000 0.528 16 L N 4.814 126.054 121.223 0.028 0.000 2.268 16 L HA 0.566 4.907 4.340 0.003 0.000 0.289 16 L C 0.358 177.244 176.870 0.027 0.000 1.064 16 L CA -0.247 54.612 54.840 0.031 0.000 0.824 16 L CB -0.309 41.769 42.059 0.030 0.000 1.202 16 L HN 0.729 nan 8.230 nan 0.000 0.433 17 A N 4.318 127.162 122.820 0.040 0.000 2.302 17 A HA 0.715 5.036 4.320 0.003 0.000 0.285 17 A C 0.435 178.108 177.584 0.149 0.000 1.105 17 A CA -0.120 51.952 52.037 0.058 0.000 0.816 17 A CB 0.617 19.629 19.000 0.019 0.000 1.067 17 A HN 0.964 nan 8.150 nan 0.000 0.489 18 A N 1.935 124.891 122.820 0.227 0.000 3.026 18 A HA 0.338 4.660 4.320 0.003 0.000 0.272 18 A C 0.638 178.347 177.584 0.208 0.000 1.782 18 A CA 0.268 52.428 52.037 0.205 0.000 1.451 18 A CB -0.850 18.252 19.000 0.170 0.000 1.081 18 A HN 0.787 nan 8.150 nan 0.000 0.611 19 D N 0.791 121.289 120.400 0.162 0.000 2.378 19 D HA -0.135 4.507 4.640 0.003 0.000 0.227 19 D C 1.210 177.443 176.300 -0.112 0.000 1.012 19 D CA 0.798 54.825 54.000 0.045 0.000 0.905 19 D CB -0.431 40.430 40.800 0.102 0.000 0.895 19 D HN 0.248 nan 8.370 nan 0.000 0.532 20 V N 0.052 119.918 119.914 -0.081 0.000 2.490 20 V HA -0.237 3.884 4.120 0.003 0.000 0.250 20 V C 2.177 178.166 176.094 -0.174 0.000 1.061 20 V CA 1.245 63.488 62.300 -0.095 0.000 1.064 20 V CB -0.191 31.600 31.823 -0.053 0.000 0.670 20 V HN 0.174 nan 8.190 nan 0.000 0.461 21 V N 1.736 121.472 119.914 -0.296 0.000 2.233 21 V HA -0.123 3.999 4.120 0.003 0.000 0.247 21 V C 0.301 176.148 176.094 -0.412 0.000 1.050 21 V CA 2.789 64.853 62.300 -0.393 0.000 1.010 21 V CB -1.884 29.593 31.823 -0.577 0.000 0.637 21 V HN 0.573 nan 8.190 nan 0.000 0.444 22 P HA -0.086 nan 4.420 nan 0.000 0.221 22 P C 1.517 178.713 177.300 -0.174 0.000 1.150 22 P CA 1.918 64.813 63.100 -0.341 0.000 0.800 22 P CB -0.044 31.454 31.700 -0.337 0.000 0.787 23 A N 0.170 122.896 122.820 -0.158 0.000 1.902 23 A HA -0.128 4.194 4.320 0.003 0.000 0.217 23 A C 2.280 179.828 177.584 -0.059 0.000 1.181 23 A CA 2.326 54.313 52.037 -0.082 0.000 0.623 23 A CB -1.856 17.104 19.000 -0.066 0.000 0.818 23 A HN 0.191 nan 8.150 nan 0.000 0.443 24 T N 0.092 114.599 114.554 -0.079 0.000 2.904 24 T HA 0.017 4.368 4.350 0.003 0.000 0.267 24 T C 1.737 176.433 174.700 -0.007 0.000 1.059 24 T CA 1.242 63.317 62.100 -0.042 0.000 1.137 24 T CB -0.327 68.501 68.868 -0.067 0.000 0.879 24 T HN 0.416 nan 8.240 nan 0.000 0.467 25 I N 1.377 121.916 120.570 -0.051 0.000 2.315 25 I HA -0.128 4.043 4.170 0.003 0.000 0.248 25 I C 2.861 179.023 176.117 0.075 0.000 1.117 25 I CA 0.890 62.187 61.300 -0.004 0.000 1.404 25 I CB -0.378 37.581 38.000 -0.069 0.000 1.071 25 I HN 0.193 nan 8.210 nan 0.000 0.419 26 A N 0.931 123.763 122.820 0.021 0.000 1.898 26 A HA -0.172 4.149 4.320 0.003 0.000 0.216 26 A C 2.386 179.989 177.584 0.032 0.000 1.181 26 A CA 1.288 53.338 52.037 0.022 0.000 0.620 26 A CB -0.468 18.529 19.000 -0.005 0.000 0.819 26 A HN 0.286 nan 8.150 nan 0.000 0.442 27 R N -1.783 118.740 120.500 0.037 0.000 2.073 27 R HA -0.117 4.224 4.340 0.003 0.000 0.234 27 R C 2.018 178.350 176.300 0.053 0.000 1.134 27 R CA 1.619 57.738 56.100 0.033 0.000 0.952 27 R CB -0.599 29.721 30.300 0.032 0.000 0.850 27 R HN 0.578 nan 8.270 nan 0.000 0.433 28 F N 1.590 121.512 119.950 -0.046 0.000 2.120 28 F HA -0.236 4.291 4.527 0.001 0.000 0.300 28 F C 2.126 177.898 175.800 -0.046 0.000 1.095 28 F CA 1.628 59.598 58.000 -0.049 0.000 1.249 28 F CB -0.165 38.799 39.000 -0.060 0.000 0.995 28 F HN -0.125 nan 8.300 nan 0.000 0.480 29 S N -0.057 115.647 115.700 0.006 0.000 2.447 29 S HA -0.166 4.305 4.470 0.003 0.000 0.233 29 S C 1.790 176.301 174.600 -0.147 0.000 1.006 29 S CA 0.889 59.039 58.200 -0.084 0.000 0.957 29 S CB -0.266 62.953 63.200 0.030 0.000 0.773 29 S HN 0.483 nan 8.310 nan 0.000 0.507 30 Q N 0.736 120.466 119.800 -0.116 0.000 2.224 30 Q HA 0.108 4.449 4.340 0.003 0.000 0.203 30 Q C 0.797 176.713 176.000 -0.140 0.000 0.970 30 Q CA 0.384 56.127 55.803 -0.099 0.000 0.865 30 Q CB -0.542 28.159 28.738 -0.062 0.000 0.922 30 Q HN 0.511 nan 8.270 nan 0.000 0.445 31 L N 1.814 122.902 121.223 -0.225 0.000 2.479 31 L HA -0.015 4.327 4.340 0.003 0.000 0.270 31 L C 0.832 177.578 176.870 -0.206 0.000 1.236 31 L CA -0.455 54.247 54.840 -0.230 0.000 0.823 31 L CB -0.116 41.742 42.059 -0.336 0.000 1.098 31 L HN 0.049 nan 8.230 nan 0.000 0.500 32 N N 0.394 119.009 118.700 -0.142 0.000 2.458 32 N HA 0.064 4.805 4.740 0.003 0.000 0.258 32 N C 0.653 176.083 175.510 -0.133 0.000 1.219 32 N CA 0.737 53.726 53.050 -0.103 0.000 0.902 32 N CB 1.473 39.931 38.487 -0.048 0.000 1.076 32 N HN 0.653 nan 8.380 nan 0.000 0.455 33 A N 3.129 125.885 122.820 -0.106 0.000 1.892 33 A HA -0.239 4.083 4.320 0.003 0.000 0.218 33 A C 1.897 179.418 177.584 -0.105 0.000 1.188 33 A CA 2.083 54.057 52.037 -0.105 0.000 0.631 33 A CB -0.895 18.071 19.000 -0.058 0.000 0.822 33 A HN 0.844 nan 8.150 nan 0.000 0.447 34 E N 0.182 120.337 120.200 -0.075 0.000 2.150 34 E HA -0.159 4.192 4.350 0.003 0.000 0.193 34 E C 1.373 177.870 176.600 -0.171 0.000 0.985 34 E CA 1.677 58.010 56.400 -0.112 0.000 0.814 34 E CB -0.400 29.278 29.700 -0.036 0.000 0.752 34 E HN 0.649 nan 8.360 nan 0.000 0.466 35 D N -0.431 119.929 120.400 -0.066 0.000 2.144 35 D HA -0.119 4.523 4.640 0.003 0.000 0.200 35 D C 1.880 178.091 176.300 -0.150 0.000 0.978 35 D CA 1.026 54.996 54.000 -0.050 0.000 0.833 35 D CB 0.041 40.831 40.800 -0.016 0.000 0.961 35 D HN 0.265 nan 8.370 nan 0.000 0.470 36 Q N -0.088 119.582 119.800 -0.218 0.000 2.020 36 Q HA -0.121 4.221 4.340 0.003 0.000 0.202 36 Q C 2.327 178.321 176.000 -0.010 0.000 0.982 36 Q CA 0.880 56.545 55.803 -0.229 0.000 0.838 36 Q CB -0.124 28.338 28.738 -0.460 0.000 0.899 36 Q HN 0.350 nan 8.270 nan 0.000 0.423 37 L N 0.100 121.257 121.223 -0.110 0.000 2.046 37 L HA -0.195 4.146 4.340 0.003 0.000 0.208 37 L C 2.535 179.304 176.870 -0.168 0.000 1.077 37 L CA 0.991 55.756 54.840 -0.125 0.000 0.747 37 L CB -0.654 41.330 42.059 -0.125 0.000 0.896 37 L HN 0.226 nan 8.230 nan 0.000 0.432 38 A N 0.182 122.790 122.820 -0.352 0.000 1.902 38 A HA -0.212 4.110 4.320 0.003 0.000 0.217 38 A C 2.309 179.485 177.584 -0.680 0.000 1.181 38 A CA 1.658 53.317 52.037 -0.630 0.000 0.623 38 A CB -0.724 17.722 19.000 -0.924 0.000 0.818 38 A HN 0.405 nan 8.150 nan 0.000 0.443 39 L N -0.371 120.634 121.223 -0.364 0.000 1.989 39 L HA -0.174 4.167 4.340 0.003 0.000 0.211 39 L C 2.375 179.240 176.870 -0.009 0.000 1.071 39 L CA 1.920 56.666 54.840 -0.157 0.000 0.749 39 L CB -0.299 41.797 42.059 0.062 0.000 0.890 39 L HN 0.429 nan 8.230 nan 0.000 0.431 40 I N -0.937 119.646 120.570 0.022 0.000 2.208 40 I HA -0.359 3.812 4.170 0.003 0.000 0.245 40 I C 2.402 178.557 176.117 0.062 0.000 1.097 40 I CA 1.834 63.129 61.300 -0.009 0.000 1.363 40 I CB -0.641 37.307 38.000 -0.086 0.000 1.051 40 I HN 0.633 nan 8.210 nan 0.000 0.413 41 W N 1.837 123.105 121.300 -0.054 0.000 2.318 41 W HA -0.298 4.364 4.660 0.003 0.000 0.313 41 W C 2.288 178.954 176.519 0.245 0.000 1.221 41 W CA 1.687 59.071 57.345 0.065 0.000 1.266 41 W CB -0.434 29.063 29.460 0.062 0.000 1.150 41 W HN 0.106 nan 8.180 nan 0.000 0.496 42 F N 0.896 120.928 119.950 0.138 0.000 2.171 42 F HA -0.129 4.398 4.527 0.000 0.000 0.300 42 F C 2.753 178.517 175.800 -0.061 0.000 1.090 42 F CA 1.416 59.446 58.000 0.049 0.000 1.293 42 F CB -1.812 37.262 39.000 0.123 0.000 1.013 42 F HN -0.072 nan 8.300 nan 0.000 0.486 43 A N 0.211 123.119 122.820 0.146 0.000 1.854 43 A HA -0.149 4.172 4.320 0.003 0.000 0.214 43 A C 2.412 179.970 177.584 -0.044 0.000 1.192 43 A CA 2.113 54.170 52.037 0.033 0.000 0.611 43 A CB -1.157 17.843 19.000 -0.000 0.000 0.832 43 A HN 0.388 nan 8.150 nan 0.000 0.442 44 S N 0.045 115.691 115.700 -0.091 0.000 2.383 44 S HA -0.123 4.348 4.470 0.003 0.000 0.227 44 S C 1.954 176.437 174.600 -0.194 0.000 1.026 44 S CA 1.271 59.395 58.200 -0.126 0.000 0.981 44 S CB -0.829 62.287 63.200 -0.139 0.000 0.818 44 S HN 0.481 nan 8.310 nan 0.000 0.472 45 L N 1.051 122.082 121.223 -0.320 0.000 2.079 45 L HA -0.143 4.198 4.340 0.003 0.000 0.210 45 L C 2.651 179.417 176.870 -0.173 0.000 1.081 45 L CA 2.210 56.843 54.840 -0.345 0.000 0.752 45 L CB -0.284 41.500 42.059 -0.458 0.000 0.896 45 L HN 0.335 nan 8.230 nan 0.000 0.433 46 E N -0.580 119.553 120.200 -0.112 0.000 2.190 46 E HA -0.118 4.234 4.350 0.003 0.000 0.191 46 E C 2.096 178.666 176.600 -0.049 0.000 0.978 46 E CA 1.010 57.369 56.400 -0.067 0.000 0.839 46 E CB -0.059 29.617 29.700 -0.040 0.000 0.787 46 E HN 0.453 nan 8.360 nan 0.000 0.473 47 M N -0.752 118.819 119.600 -0.048 0.000 2.132 47 M HA 0.018 4.500 4.480 0.003 0.000 0.263 47 M C 2.149 178.447 176.300 -0.003 0.000 1.065 47 M CA 1.491 56.775 55.300 -0.027 0.000 1.122 47 M CB -0.307 32.277 32.600 -0.026 0.000 1.365 47 M HN 0.261 nan 8.290 nan 0.000 0.411 48 G N 0.146 108.934 108.800 -0.019 0.000 2.479 48 G HA2 -0.222 3.740 3.960 0.003 0.000 0.220 48 G HA3 -0.222 3.740 3.960 0.003 0.000 0.220 48 G C 1.499 176.396 174.900 -0.004 0.000 1.115 48 G CA 0.876 45.974 45.100 -0.003 0.000 0.757 48 G HN 0.289 nan 8.290 nan 0.000 0.560 49 K N -0.046 120.342 120.400 -0.020 0.000 2.211 49 K HA -0.057 4.264 4.320 0.003 0.000 0.204 49 K C 2.523 179.125 176.600 0.004 0.000 1.047 49 K CA 1.808 58.087 56.287 -0.014 0.000 0.935 49 K CB 0.021 32.508 32.500 -0.022 0.000 0.728 49 K HN 0.526 nan 8.250 nan 0.000 0.452 50 T N -4.273 110.290 114.554 0.014 0.000 2.992 50 T HA 0.293 4.644 4.350 0.003 0.000 0.255 50 T C 0.239 174.970 174.700 0.050 0.000 0.938 50 T CA -0.480 61.635 62.100 0.024 0.000 0.895 50 T CB 0.300 69.175 68.868 0.011 0.000 1.221 50 T HN -0.110 nan 8.240 nan 0.000 0.512 51 L N 2.292 123.558 121.223 0.072 0.000 2.325 51 L HA 0.597 4.938 4.340 0.003 0.000 0.281 51 L C -0.776 176.220 176.870 0.209 0.000 1.004 51 L CA -0.686 54.244 54.840 0.150 0.000 0.823 51 L CB 2.149 44.284 42.059 0.127 0.000 1.236 51 L HN 0.026 nan 8.230 nan 0.000 0.415 52 T N 3.907 118.592 114.554 0.219 0.000 2.767 52 T HA 0.502 4.854 4.350 0.003 0.000 0.284 52 T C 0.005 174.786 174.700 0.135 0.000 0.973 52 T CA -0.404 61.794 62.100 0.163 0.000 0.996 52 T CB 0.969 69.900 68.868 0.104 0.000 0.927 52 T HN 0.140 nan 8.240 nan 0.000 0.456 53 I N 3.232 123.856 120.570 0.090 0.000 2.471 53 I HA 0.318 4.490 4.170 0.003 0.000 0.286 53 I C 1.026 177.159 176.117 0.028 0.000 1.079 53 I CA -0.244 60.997 61.300 -0.099 0.000 1.398 53 I CB 0.288 38.358 38.000 0.116 0.000 1.403 53 I HN 0.690 nan 8.210 nan 0.000 0.530 54 A N 5.667 128.424 122.820 -0.105 0.000 2.546 54 A HA 0.501 4.823 4.320 0.003 0.000 0.243 54 A C 0.738 178.211 177.584 -0.185 0.000 1.063 54 A CA -0.186 51.775 52.037 -0.126 0.000 0.757 54 A CB -0.332 18.519 19.000 -0.249 0.000 0.991 54 A HN 0.933 nan 8.150 nan 0.000 0.503 55 A N 4.683 127.367 122.820 -0.226 0.000 2.531 55 A HA 0.487 4.809 4.320 0.003 0.000 0.236 55 A C -1.872 175.403 177.584 -0.514 0.000 1.062 55 A CA -0.736 51.043 52.037 -0.429 0.000 0.760 55 A CB -0.694 18.192 19.000 -0.191 0.000 0.995 55 A HN 0.710 nan 8.150 nan 0.000 0.501 56 P HA 0.290 nan 4.420 nan 0.000 0.270 56 P C 0.578 177.690 177.300 -0.312 0.000 1.223 56 P CA 0.203 63.067 63.100 -0.393 0.000 0.785 56 P CB 0.445 32.031 31.700 -0.190 0.000 0.923 57 G N 0.180 108.805 108.800 -0.292 0.000 2.569 57 G HA2 0.318 4.280 3.960 0.003 0.000 0.249 57 G HA3 0.318 4.280 3.960 0.003 0.000 0.249 57 G C 1.085 175.898 174.900 -0.146 0.000 1.216 57 G CA 0.092 45.062 45.100 -0.216 0.000 0.845 57 G HN 0.504 nan 8.290 nan 0.000 0.568 58 A N 1.531 124.280 122.820 -0.118 0.000 1.858 58 A HA 0.127 4.448 4.320 0.003 0.000 0.216 58 A C 2.790 180.326 177.584 -0.081 0.000 1.190 58 A CA 2.554 54.540 52.037 -0.086 0.000 0.617 58 A CB -0.935 18.023 19.000 -0.070 0.000 0.827 58 A HN 1.359 nan 8.150 nan 0.000 0.443 59 A N -0.817 121.953 122.820 -0.083 0.000 1.940 59 A HA -0.137 4.185 4.320 0.003 0.000 0.219 59 A C 2.483 180.007 177.584 -0.100 0.000 1.176 59 A CA 2.310 54.301 52.037 -0.077 0.000 0.631 59 A CB -0.986 17.972 19.000 -0.070 0.000 0.814 59 A HN 0.590 nan 8.150 nan 0.000 0.446 60 S N -0.864 114.766 115.700 -0.117 0.000 2.356 60 S HA -0.186 4.285 4.470 0.003 0.000 0.223 60 S C 2.129 176.631 174.600 -0.162 0.000 1.032 60 S CA 1.842 59.955 58.200 -0.146 0.000 1.005 60 S CB -0.418 62.711 63.200 -0.118 0.000 0.867 60 S HN 0.549 nan 8.310 nan 0.000 0.449 61 M N 0.798 120.331 119.600 -0.113 0.000 2.117 61 M HA -0.151 4.331 4.480 0.003 0.000 0.262 61 M C 2.944 179.198 176.300 -0.078 0.000 1.065 61 M CA 2.065 57.315 55.300 -0.084 0.000 1.114 61 M CB -1.006 31.563 32.600 -0.052 0.000 1.361 61 M HN 0.628 nan 8.290 nan 0.000 0.408 62 Q N 0.696 120.453 119.800 -0.071 0.000 2.135 62 Q HA -0.144 4.198 4.340 0.003 0.000 0.204 62 Q C 1.802 177.770 176.000 -0.054 0.000 0.981 62 Q CA 1.891 57.665 55.803 -0.048 0.000 0.856 62 Q CB -1.313 27.401 28.738 -0.041 0.000 0.902 62 Q HN 0.661 nan 8.270 nan 0.000 0.425 63 L N -0.610 120.547 121.223 -0.111 0.000 2.240 63 L HA 0.126 4.468 4.340 0.003 0.000 0.211 63 L C 2.522 179.279 176.870 -0.188 0.000 1.106 63 L CA 0.831 55.589 54.840 -0.137 0.000 0.793 63 L CB 0.033 41.963 42.059 -0.215 0.000 0.927 63 L HN 0.459 nan 8.230 nan 0.000 0.446 64 A N -1.237 121.415 122.820 -0.280 0.000 2.423 64 A HA 0.024 4.346 4.320 0.003 0.000 0.246 64 A C 1.907 179.548 177.584 0.095 0.000 1.278 64 A CA 0.374 52.262 52.037 -0.249 0.000 0.903 64 A CB -0.103 18.623 19.000 -0.457 0.000 0.997 64 A HN 0.181 nan 8.150 nan 0.000 0.510 65 E N 0.685 120.920 120.200 0.058 0.000 2.072 65 E HA -0.159 4.193 4.350 0.003 0.000 0.190 65 E C 1.849 178.519 176.600 0.116 0.000 0.982 65 E CA 1.592 58.035 56.400 0.072 0.000 0.803 65 E CB -0.462 29.258 29.700 0.033 0.000 0.755 65 E HN 0.748 nan 8.360 nan 0.000 0.453 66 N N 0.664 119.448 118.700 0.140 0.000 2.043 66 N HA -0.065 4.677 4.740 0.003 0.000 0.193 66 N C 1.870 177.487 175.510 0.179 0.000 1.037 66 N CA 1.927 55.061 53.050 0.139 0.000 0.851 66 N CB -0.947 37.620 38.487 0.134 0.000 1.027 66 N HN 0.419 nan 8.380 nan 0.000 0.422 67 A N 0.868 123.862 122.820 0.290 0.000 1.908 67 A HA -0.085 4.237 4.320 0.003 0.000 0.218 67 A C 2.401 180.191 177.584 0.344 0.000 1.181 67 A CA 1.070 53.315 52.037 0.346 0.000 0.627 67 A CB -0.858 18.459 19.000 0.530 0.000 0.818 67 A HN 0.252 nan 8.150 nan 0.000 0.445 68 L N -0.523 120.893 121.223 0.322 0.000 2.017 68 L HA -0.231 4.111 4.340 0.003 0.000 0.208 68 L C 2.927 179.841 176.870 0.073 0.000 1.073 68 L CA 1.876 56.792 54.840 0.127 0.000 0.745 68 L CB -0.414 41.672 42.059 0.046 0.000 0.894 68 L HN 0.300 nan 8.230 nan 0.000 0.432 69 K N -0.609 119.839 120.400 0.079 0.000 2.026 69 K HA -0.243 4.079 4.320 0.003 0.000 0.208 69 K C 1.877 178.507 176.600 0.049 0.000 1.048 69 K CA 1.526 57.842 56.287 0.049 0.000 0.929 69 K CB -0.541 31.986 32.500 0.044 0.000 0.713 69 K HN 0.479 nan 8.250 nan 0.000 0.439 70 E N 0.176 120.418 120.200 0.069 0.000 2.070 70 E HA -0.201 4.151 4.350 0.003 0.000 0.197 70 E C 2.009 178.639 176.600 0.050 0.000 1.004 70 E CA 1.841 58.276 56.400 0.058 0.000 0.805 70 E CB -0.206 29.536 29.700 0.070 0.000 0.744 70 E HN 0.413 nan 8.360 nan 0.000 0.451 71 I N 0.598 121.206 120.570 0.064 0.000 2.286 71 I HA -0.289 3.882 4.170 0.003 0.000 0.248 71 I C 2.436 178.570 176.117 0.028 0.000 1.115 71 I CA 1.188 62.516 61.300 0.046 0.000 1.392 71 I CB -0.246 37.783 38.000 0.047 0.000 1.065 71 I HN 0.246 nan 8.210 nan 0.000 0.418 72 Q N 0.430 120.245 119.800 0.026 0.000 2.172 72 Q HA -0.105 4.237 4.340 0.003 0.000 0.200 72 Q C 2.402 178.414 176.000 0.019 0.000 0.964 72 Q CA 1.399 57.216 55.803 0.023 0.000 0.855 72 Q CB -0.178 28.569 28.738 0.015 0.000 0.918 72 Q HN 0.545 nan 8.270 nan 0.000 0.444 73 A N 0.664 123.494 122.820 0.017 0.000 2.015 73 A HA -0.044 4.278 4.320 0.003 0.000 0.219 73 A C 1.174 178.767 177.584 0.014 0.000 1.163 73 A CA 0.450 52.494 52.037 0.012 0.000 0.646 73 A CB -0.275 18.732 19.000 0.012 0.000 0.806 73 A HN 0.247 nan 8.150 nan 0.000 0.448 74 M N -0.132 119.479 119.600 0.018 0.000 2.240 74 M HA 0.287 4.769 4.480 0.003 0.000 0.317 74 M C 0.998 177.308 176.300 0.016 0.000 1.087 74 M CA 0.191 55.500 55.300 0.016 0.000 1.176 74 M CB 0.125 32.736 32.600 0.018 0.000 1.439 74 M HN 0.296 nan 8.290 nan 0.000 0.452 75 G N 1.071 109.879 108.800 0.013 0.000 2.539 75 G HA2 0.271 4.232 3.960 0.003 0.000 0.258 75 G HA3 0.271 4.232 3.960 0.003 0.000 0.258 75 G C -1.785 173.122 174.900 0.013 0.000 1.202 75 G CA -1.236 43.872 45.100 0.013 0.000 0.851 75 G HN 0.485 nan 8.290 nan 0.000 0.556 76 P HA -0.175 nan 4.420 nan 0.000 0.216 76 P C 2.087 179.388 177.300 0.003 0.000 1.154 76 P CA 0.935 64.039 63.100 0.007 0.000 0.865 76 P CB 0.216 31.919 31.700 0.005 0.000 0.789 77 L N -0.962 120.263 121.223 0.004 0.000 1.970 77 L HA -0.228 4.113 4.340 0.003 0.000 0.212 77 L C 2.763 179.635 176.870 0.005 0.000 1.071 77 L CA 2.020 56.861 54.840 0.003 0.000 0.751 77 L CB -1.177 40.884 42.059 0.003 0.000 0.889 77 L HN -0.018 nan 8.230 nan 0.000 0.432 78 Q N -0.377 119.427 119.800 0.006 0.000 2.181 78 Q HA -0.219 4.122 4.340 0.003 0.000 0.205 78 Q C 2.115 178.123 176.000 0.013 0.000 0.980 78 Q CA 1.369 57.176 55.803 0.008 0.000 0.862 78 Q CB -0.262 28.480 28.738 0.007 0.000 0.905 78 Q HN 0.502 nan 8.270 nan 0.000 0.429 79 Q N -0.507 119.301 119.800 0.014 0.000 2.020 79 Q HA -0.157 4.185 4.340 0.003 0.000 0.202 79 Q C 2.167 178.182 176.000 0.025 0.000 0.982 79 Q CA 1.962 57.777 55.803 0.019 0.000 0.838 79 Q CB -0.353 28.394 28.738 0.015 0.000 0.899 79 Q HN 0.644 nan 8.270 nan 0.000 0.423 80 T N -1.457 113.106 114.554 0.015 0.000 2.867 80 T HA -0.186 4.166 4.350 0.003 0.000 0.268 80 T C 1.801 176.515 174.700 0.024 0.000 1.057 80 T CA 1.285 63.394 62.100 0.015 0.000 1.136 80 T CB -0.096 68.767 68.868 -0.009 0.000 0.874 80 T HN 0.057 nan 8.240 nan 0.000 0.466 81 Q N 1.865 121.675 119.800 0.016 0.000 2.119 81 Q HA 0.252 4.594 4.340 0.003 0.000 0.201 81 Q C 2.337 178.349 176.000 0.020 0.000 0.972 81 Q CA 1.645 57.456 55.803 0.013 0.000 0.847 81 Q CB -0.912 27.829 28.738 0.005 0.000 0.903 81 Q HN 0.655 nan 8.270 nan 0.000 0.433 82 A N -0.375 122.460 122.820 0.026 0.000 2.014 82 A HA -0.061 4.261 4.320 0.003 0.000 0.218 82 A C 2.022 179.641 177.584 0.058 0.000 1.163 82 A CA 1.238 53.291 52.037 0.027 0.000 0.652 82 A CB -0.396 18.621 19.000 0.027 0.000 0.808 82 A HN 0.464 nan 8.150 nan 0.000 0.449 83 M N -1.279 118.383 119.600 0.103 0.000 2.156 83 M HA -0.141 4.340 4.480 0.003 0.000 0.264 83 M C 2.244 178.656 176.300 0.186 0.000 1.067 83 M CA 1.131 56.569 55.300 0.231 0.000 1.131 83 M CB -0.488 32.286 32.600 0.289 0.000 1.368 83 M HN 0.510 nan 8.290 nan 0.000 0.416 84 C N 0.781 120.134 119.300 0.089 0.000 2.422 84 C HA -0.145 4.316 4.460 0.003 0.000 0.279 84 C C 2.172 177.180 174.990 0.031 0.000 1.305 84 C CA 0.819 59.863 59.018 0.042 0.000 1.757 84 C CB -1.080 26.669 27.740 0.014 0.000 1.962 84 C HN 0.541 nan 8.230 nan 0.000 0.499 85 D N 0.978 121.394 120.400 0.026 0.000 2.097 85 D HA -0.092 4.550 4.640 0.003 0.000 0.195 85 D C 2.063 178.362 176.300 -0.001 0.000 0.989 85 D CA 1.038 55.040 54.000 0.005 0.000 0.827 85 D CB -0.554 40.237 40.800 -0.014 0.000 0.966 85 D HN 0.418 nan 8.370 nan 0.000 0.456 86 L N 0.708 121.928 121.223 -0.006 0.000 2.042 86 L HA -0.201 4.141 4.340 0.003 0.000 0.210 86 L C 2.523 179.385 176.870 -0.014 0.000 1.076 86 L CA 1.379 56.174 54.840 -0.075 0.000 0.749 86 L CB -0.432 41.598 42.059 -0.048 0.000 0.893 86 L HN -0.006 nan 8.230 nan 0.000 0.432 87 A N -0.234 122.613 122.820 0.046 0.000 1.898 87 A HA -0.171 4.151 4.320 0.003 0.000 0.216 87 A C 1.941 179.523 177.584 -0.003 0.000 1.181 87 A CA 1.618 53.666 52.037 0.019 0.000 0.620 87 A CB -0.499 18.500 19.000 -0.001 0.000 0.819 87 A HN 0.448 nan 8.150 nan 0.000 0.442 88 N N -0.590 118.110 118.700 0.000 0.000 2.521 88 N HA -0.015 4.726 4.740 0.003 0.000 0.188 88 N C -0.186 175.342 175.510 0.030 0.000 1.146 88 N CA 0.385 53.436 53.050 0.001 0.000 0.893 88 N CB -0.114 38.374 38.487 0.002 0.000 0.975 88 N HN 0.402 nan 8.380 nan 0.000 0.451 89 R N -0.279 120.246 120.500 0.041 0.000 3.422 89 R HA -0.176 4.166 4.340 0.003 0.000 0.267 89 R C -0.197 176.225 176.300 0.203 0.000 1.074 89 R CA 0.422 56.576 56.100 0.089 0.000 0.718 89 R CB -1.924 28.402 30.300 0.042 0.000 1.157 89 R HN 0.212 nan 8.270 nan 0.000 0.440 90 A N 0.637 123.537 122.820 0.132 0.000 2.386 90 A HA 0.153 4.474 4.320 0.003 0.000 0.248 90 A C 0.260 177.872 177.584 0.047 0.000 1.082 90 A CA -0.182 51.917 52.037 0.102 0.000 0.789 90 A CB 0.421 19.430 19.000 0.015 0.000 1.025 90 A HN 0.259 nan 8.150 nan 0.000 0.490 91 D N 1.126 121.409 120.400 -0.194 0.000 2.359 91 D HA 0.385 5.026 4.640 0.003 0.000 0.250 91 D C -0.499 175.566 176.300 -0.392 0.000 1.264 91 D CA 0.877 54.433 54.000 -0.739 0.000 0.911 91 D CB 0.000 40.265 40.800 -0.893 0.000 1.056 91 D HN 0.338 nan 8.370 nan 0.000 0.499 92 T N 3.991 118.357 114.554 -0.314 0.000 2.923 92 T HA 0.284 4.635 4.350 0.003 0.000 0.311 92 T C -1.930 172.674 174.700 -0.160 0.000 1.183 92 T CA -1.148 60.843 62.100 -0.182 0.000 1.020 92 T CB 2.115 70.913 68.868 -0.116 0.000 1.165 92 T HN 0.022 nan 8.240 nan 0.000 0.482 93 P HA -0.081 nan 4.420 nan 0.000 0.216 93 P C 1.606 178.836 177.300 -0.116 0.000 1.153 93 P CA 0.518 63.555 63.100 -0.105 0.000 0.858 93 P CB 0.154 31.809 31.700 -0.076 0.000 0.789 94 L N -0.583 120.573 121.223 -0.112 0.000 2.017 94 L HA -0.172 4.170 4.340 0.003 0.000 0.208 94 L C 2.151 178.904 176.870 -0.196 0.000 1.073 94 L CA 1.995 56.747 54.840 -0.147 0.000 0.745 94 L CB -1.272 40.726 42.059 -0.103 0.000 0.894 94 L HN -0.011 nan 8.230 nan 0.000 0.432 95 C N -0.452 118.766 119.300 -0.137 0.000 2.425 95 C HA -0.096 4.366 4.460 0.003 0.000 0.277 95 C C 2.758 177.733 174.990 -0.025 0.000 1.280 95 C CA 0.754 59.722 59.018 -0.083 0.000 1.744 95 C CB -1.166 26.566 27.740 -0.014 0.000 1.989 95 C HN 0.506 nan 8.230 nan 0.000 0.491 96 R N 0.155 120.621 120.500 -0.056 0.000 2.075 96 R HA -0.098 4.244 4.340 0.003 0.000 0.232 96 R C 2.215 178.437 176.300 -0.131 0.000 1.126 96 R CA 1.719 57.803 56.100 -0.026 0.000 0.963 96 R CB -0.660 29.614 30.300 -0.043 0.000 0.858 96 R HN 0.483 nan 8.270 nan 0.000 0.435 97 T N 0.244 114.652 114.554 -0.243 0.000 2.777 97 T HA -0.175 4.177 4.350 0.003 0.000 0.266 97 T C 1.416 175.558 174.700 -0.931 0.000 1.040 97 T CA 1.141 62.980 62.100 -0.436 0.000 1.141 97 T CB -0.327 68.313 68.868 -0.380 0.000 0.868 97 T HN 0.298 nan 8.240 nan 0.000 0.444 98 Y N 1.884 121.564 120.300 -1.033 0.000 2.165 98 Y HA -0.114 4.437 4.550 0.002 0.000 0.286 98 Y C 2.469 178.056 175.900 -0.522 0.000 1.155 98 Y CA 1.191 58.610 58.100 -1.134 0.000 1.164 98 Y CB -0.422 37.619 38.460 -0.699 0.000 0.978 98 Y HN 0.192 nan 8.280 nan 0.000 0.513 99 A N -0.695 122.071 122.820 -0.091 0.000 2.015 99 A HA -0.152 4.170 4.320 0.003 0.000 0.219 99 A C 2.290 179.847 177.584 -0.045 0.000 1.163 99 A CA 1.649 53.694 52.037 0.014 0.000 0.646 99 A CB -1.093 17.953 19.000 0.075 0.000 0.806 99 A HN 0.571 nan 8.150 nan 0.000 0.448 100 S N -2.041 113.582 115.700 -0.128 0.000 2.527 100 S HA 0.005 4.477 4.470 0.003 0.000 0.222 100 S C 0.283 174.944 174.600 0.102 0.000 0.985 100 S CA -0.429 57.755 58.200 -0.026 0.000 0.921 100 S CB -0.334 62.848 63.200 -0.030 0.000 0.772 100 S HN 0.458 nan 8.310 nan 0.000 0.529 101 W N 3.841 125.076 121.300 -0.108 0.000 2.184 101 W HA 0.545 5.206 4.660 0.002 0.000 0.338 101 W C 0.934 177.389 176.519 -0.106 0.000 1.257 101 W CA -1.766 55.497 57.345 -0.137 0.000 1.243 101 W CB 0.360 29.663 29.460 -0.263 0.000 1.122 101 W HN 0.290 nan 8.180 nan 0.000 0.585 102 S N 1.956 117.747 115.700 0.150 0.000 2.603 102 S HA 0.230 4.702 4.470 0.003 0.000 0.268 102 S C -1.647 172.999 174.600 0.077 0.000 1.317 102 S CA -0.967 57.279 58.200 0.077 0.000 1.012 102 S CB 1.427 64.647 63.200 0.033 0.000 0.926 102 S HN 0.180 nan 8.310 nan 0.000 0.539 103 P HA -0.146 nan 4.420 nan 0.000 0.216 103 P C 0.986 178.359 177.300 0.121 0.000 1.154 103 P CA 1.354 64.509 63.100 0.092 0.000 0.865 103 P CB -0.096 31.659 31.700 0.092 0.000 0.789 104 N N -0.964 117.836 118.700 0.167 0.000 2.244 104 N HA -0.066 4.675 4.740 0.003 0.000 0.183 104 N C 1.740 177.381 175.510 0.218 0.000 1.016 104 N CA 0.986 54.227 53.050 0.318 0.000 0.866 104 N CB -0.646 38.006 38.487 0.275 0.000 0.980 104 N HN 0.232 nan 8.380 nan 0.000 0.430 105 I N 1.001 121.591 120.570 0.032 0.000 2.286 105 I HA -0.169 4.002 4.170 0.003 0.000 0.245 105 I C 1.959 178.006 176.117 -0.117 0.000 1.104 105 I CA 0.861 62.054 61.300 -0.178 0.000 1.397 105 I CB -0.100 37.620 38.000 -0.466 0.000 1.072 105 I HN 0.043 nan 8.210 nan 0.000 0.417 106 K N 0.999 121.430 120.400 0.051 0.000 2.032 106 K HA -0.149 4.173 4.320 0.003 0.000 0.209 106 K C 2.134 178.972 176.600 0.397 0.000 1.048 106 K CA 1.335 57.719 56.287 0.162 0.000 0.927 106 K CB -0.251 32.232 32.500 -0.028 0.000 0.712 106 K HN 0.260 nan 8.250 nan 0.000 0.441 107 L N 0.090 121.454 121.223 0.234 0.000 2.046 107 L HA -0.136 4.206 4.340 0.003 0.000 0.208 107 L C 2.529 179.533 176.870 0.224 0.000 1.077 107 L CA 1.436 56.349 54.840 0.122 0.000 0.747 107 L CB -0.662 41.192 42.059 -0.342 0.000 0.896 107 L HN 0.371 nan 8.230 nan 0.000 0.432 108 G N -1.000 107.971 108.800 0.285 0.000 2.448 108 G HA2 -0.283 3.679 3.960 0.003 0.000 0.218 108 G HA3 -0.283 3.679 3.960 0.003 0.000 0.218 108 G C 1.438 176.497 174.900 0.265 0.000 1.135 108 G CA 0.197 45.477 45.100 0.300 0.000 0.784 108 G HN 0.297 nan 8.290 nan 0.000 0.543 109 F N 0.237 120.242 119.950 0.091 0.000 2.075 109 F HA -0.029 4.499 4.527 0.002 0.000 0.297 109 F C 2.263 178.130 175.800 0.112 0.000 1.113 109 F CA 1.466 59.501 58.000 0.058 0.000 1.218 109 F CB -0.185 38.893 39.000 0.130 0.000 0.984 109 F HN 0.199 nan 8.300 nan 0.000 0.472 110 W N -1.206 120.315 121.300 0.368 0.000 2.467 110 W HA -0.131 4.533 4.660 0.006 0.000 0.275 110 W C 2.369 178.970 176.519 0.136 0.000 1.239 110 W CA 1.248 58.723 57.345 0.216 0.000 1.266 110 W CB -0.866 28.779 29.460 0.309 0.000 1.112 110 W HN 0.209 nan 8.180 nan 0.000 0.576 111 Y N 1.411 121.866 120.300 0.258 0.000 2.165 111 Y HA -0.326 4.226 4.550 0.002 0.000 0.286 111 Y C 2.680 178.648 175.900 0.112 0.000 1.155 111 Y CA 2.083 60.282 58.100 0.165 0.000 1.164 111 Y CB -0.259 38.300 38.460 0.164 0.000 0.978 111 Y HN -0.234 nan 8.280 nan 0.000 0.513 112 R N 0.645 121.307 120.500 0.269 0.000 2.073 112 R HA -0.061 4.280 4.340 0.003 0.000 0.229 112 R C 2.081 178.380 176.300 -0.001 0.000 1.120 112 R CA 1.705 57.881 56.100 0.127 0.000 0.967 112 R CB -0.914 29.419 30.300 0.056 0.000 0.862 112 R HN 0.515 nan 8.270 nan 0.000 0.436 113 L N -0.531 120.640 121.223 -0.087 0.000 2.083 113 L HA -0.061 4.281 4.340 0.003 0.000 0.209 113 L C 2.307 179.243 176.870 0.110 0.000 1.083 113 L CA 1.535 56.341 54.840 -0.056 0.000 0.752 113 L CB -0.805 41.161 42.059 -0.154 0.000 0.899 113 L HN 0.464 nan 8.230 nan 0.000 0.433 114 G N -0.585 108.315 108.800 0.167 0.000 2.422 114 G HA2 -0.223 3.738 3.960 0.003 0.000 0.218 114 G HA3 -0.223 3.738 3.960 0.003 0.000 0.218 114 G C 1.422 176.418 174.900 0.160 0.000 1.146 114 G CA 0.532 45.780 45.100 0.246 0.000 0.769 114 G HN 0.413 nan 8.290 nan 0.000 0.547 115 E N 0.097 120.305 120.200 0.015 0.000 2.028 115 E HA -0.028 4.324 4.350 0.003 0.000 0.191 115 E C 2.582 179.222 176.600 0.067 0.000 0.988 115 E CA 0.585 56.993 56.400 0.014 0.000 0.799 115 E CB -0.230 29.465 29.700 -0.008 0.000 0.755 115 E HN 0.376 nan 8.360 nan 0.000 0.447 116 L N 0.303 121.576 121.223 0.083 0.000 2.127 116 L HA -0.200 4.142 4.340 0.003 0.000 0.211 116 L C 2.546 179.436 176.870 0.033 0.000 1.089 116 L CA 1.019 55.922 54.840 0.105 0.000 0.757 116 L CB -0.353 41.776 42.059 0.117 0.000 0.899 116 L HN 0.212 nan 8.230 nan 0.000 0.434 117 M N -0.502 119.132 119.600 0.057 0.000 2.200 117 M HA -0.162 4.320 4.480 0.003 0.000 0.265 117 M C 2.324 178.623 176.300 -0.001 0.000 1.066 117 M CA 1.651 56.944 55.300 -0.012 0.000 1.127 117 M CB -0.329 32.238 32.600 -0.055 0.000 1.379 117 M HN 0.306 nan 8.290 nan 0.000 0.420 118 E N 0.596 120.891 120.200 0.158 0.000 2.152 118 E HA -0.228 4.123 4.350 0.003 0.000 0.192 118 E C 1.643 178.225 176.600 -0.031 0.000 0.983 118 E CA 1.093 57.592 56.400 0.165 0.000 0.818 118 E CB -0.318 29.504 29.700 0.203 0.000 0.758 118 E HN 0.608 nan 8.360 nan 0.000 0.467 119 Q N -0.032 119.688 119.800 -0.133 0.000 2.311 119 Q HA 0.072 4.414 4.340 0.003 0.000 0.203 119 Q C 1.236 176.845 176.000 -0.651 0.000 0.954 119 Q CA 0.784 56.358 55.803 -0.382 0.000 0.885 119 Q CB 0.409 28.899 28.738 -0.414 0.000 0.963 119 Q HN 0.605 nan 8.270 nan 0.000 0.471 120 G N -0.422 108.120 108.800 -0.429 0.000 2.179 120 G HA2 -0.235 3.727 3.960 0.003 0.000 0.220 120 G HA3 -0.235 3.727 3.960 0.003 0.000 0.220 120 G C 0.411 175.176 174.900 -0.224 0.000 0.990 120 G CA 0.081 44.985 45.100 -0.326 0.000 0.646 120 G HN 0.306 nan 8.290 nan 0.000 0.517 121 F N 0.661 120.613 119.950 0.002 0.000 2.661 121 F HA 0.435 4.964 4.527 0.003 0.000 0.298 121 F C 1.347 177.141 175.800 -0.010 0.000 1.137 121 F CA -0.062 57.937 58.000 -0.002 0.000 1.454 121 F CB 0.171 39.173 39.000 0.003 0.000 1.103 121 F HN 0.104 nan 8.300 nan 0.000 0.577 122 V N -0.431 119.546 119.914 0.106 0.000 2.735 122 V HA 0.676 4.797 4.120 0.003 0.000 0.310 122 V C 0.046 176.133 176.094 -0.011 0.000 1.061 122 V CA -2.045 60.283 62.300 0.047 0.000 0.913 122 V CB 1.503 33.347 31.823 0.034 0.000 1.005 122 V HN 0.036 nan 8.190 nan 0.000 0.428 123 A N 6.624 129.434 122.820 -0.016 0.000 2.563 123 A HA 0.369 4.691 4.320 0.003 0.000 0.256 123 A C -1.897 175.621 177.584 -0.109 0.000 1.056 123 A CA -0.144 51.863 52.037 -0.050 0.000 0.775 123 A CB -0.604 18.377 19.000 -0.033 0.000 0.973 123 A HN 0.591 nan 8.150 nan 0.000 0.516 124 P HA 0.297 nan 4.420 nan 0.000 0.278 124 P C -0.189 176.903 177.300 -0.347 0.000 1.266 124 P CA -0.710 62.199 63.100 -0.319 0.000 0.807 124 P CB 0.572 32.093 31.700 -0.298 0.000 1.094 125 I N 1.412 121.642 120.570 -0.566 0.000 2.741 125 I HA 0.036 4.207 4.170 0.003 0.000 0.288 125 I C -1.688 174.269 176.117 -0.266 0.000 1.192 125 I CA -1.707 59.312 61.300 -0.468 0.000 1.426 125 I CB -1.397 36.232 38.000 -0.617 0.000 1.367 125 I HN 0.245 nan 8.210 nan 0.000 0.563 126 P HA -0.007 nan 4.420 nan 0.000 0.266 126 P C -0.430 176.913 177.300 0.072 0.000 1.180 126 P CA -0.024 63.077 63.100 0.001 0.000 0.765 126 P CB 0.461 32.237 31.700 0.126 0.000 0.806 127 A N 2.760 125.615 122.820 0.058 0.000 2.440 127 A HA 0.476 4.797 4.320 0.003 0.000 0.251 127 A C 1.527 179.178 177.584 0.112 0.000 1.089 127 A CA 0.369 52.449 52.037 0.070 0.000 0.779 127 A CB -0.894 18.126 19.000 0.033 0.000 1.022 127 A HN 0.882 nan 8.150 nan 0.000 0.492 128 G N 0.438 109.311 108.800 0.121 0.000 2.175 128 G HA2 -0.320 3.641 3.960 0.003 0.000 0.265 128 G HA3 -0.320 3.641 3.960 0.003 0.000 0.265 128 G C 0.250 175.251 174.900 0.168 0.000 0.979 128 G CA 0.759 45.925 45.100 0.110 0.000 0.663 128 G HN 1.544 nan 8.290 nan 0.000 0.533 129 Y N 1.835 122.208 120.300 0.123 0.000 2.895 129 Y HA 0.278 4.829 4.550 0.001 0.000 0.334 129 Y C 0.644 176.664 175.900 0.200 0.000 1.261 129 Y CA 0.560 58.743 58.100 0.138 0.000 1.560 129 Y CB 0.544 39.084 38.460 0.133 0.000 1.253 129 Y HN 0.322 nan 8.280 nan 0.000 0.582 130 Q N 7.088 126.686 119.800 -0.337 0.000 2.293 130 Q HA 0.343 4.684 4.340 0.003 0.000 0.261 130 Q C -0.652 175.198 176.000 -0.250 0.000 0.960 130 Q CA -0.737 54.983 55.803 -0.139 0.000 0.882 130 Q CB 2.076 30.743 28.738 -0.119 0.000 1.275 130 Q HN 0.761 nan 8.270 nan 0.000 0.445 131 L N 1.425 122.693 121.223 0.076 0.000 2.452 131 L HA 0.154 4.496 4.340 0.003 0.000 0.267 131 L C 1.067 177.940 176.870 0.006 0.000 1.188 131 L CA -0.184 54.712 54.840 0.092 0.000 0.821 131 L CB 0.451 42.601 42.059 0.152 0.000 1.102 131 L HN 0.692 nan 8.230 nan 0.000 0.470 132 S N 1.330 117.031 115.700 0.002 0.000 2.589 132 S HA 0.228 4.700 4.470 0.003 0.000 0.265 132 S C 1.154 175.754 174.600 0.001 0.000 1.342 132 S CA -0.180 58.011 58.200 -0.015 0.000 1.005 132 S CB 1.339 64.528 63.200 -0.019 0.000 0.909 132 S HN 0.709 nan 8.310 nan 0.000 0.555 133 A N 2.175 124.992 122.820 -0.006 0.000 1.892 133 A HA -0.216 4.106 4.320 0.003 0.000 0.218 133 A C 2.064 179.652 177.584 0.006 0.000 1.188 133 A CA 2.316 54.354 52.037 0.002 0.000 0.631 133 A CB -1.744 17.253 19.000 -0.004 0.000 0.822 133 A HN 0.949 nan 8.150 nan 0.000 0.447 134 N N -0.236 118.463 118.700 -0.002 0.000 2.084 134 N HA -0.009 4.733 4.740 0.003 0.000 0.190 134 N C 1.934 177.448 175.510 0.007 0.000 1.030 134 N CA 1.449 54.497 53.050 -0.002 0.000 0.849 134 N CB -0.316 38.161 38.487 -0.016 0.000 1.012 134 N HN 0.490 nan 8.380 nan 0.000 0.423 135 A N 0.972 123.795 122.820 0.005 0.000 1.908 135 A HA -0.198 4.123 4.320 0.003 0.000 0.218 135 A C 2.024 179.640 177.584 0.055 0.000 1.181 135 A CA 1.329 53.379 52.037 0.021 0.000 0.627 135 A CB -0.738 18.270 19.000 0.014 0.000 0.818 135 A HN 0.313 nan 8.150 nan 0.000 0.445 136 N N 0.148 118.882 118.700 0.057 0.000 2.036 136 N HA -0.206 4.536 4.740 0.003 0.000 0.195 136 N C 2.001 177.547 175.510 0.061 0.000 1.037 136 N CA 1.699 54.793 53.050 0.073 0.000 0.855 136 N CB -0.262 38.261 38.487 0.060 0.000 1.033 136 N HN 0.444 nan 8.380 nan 0.000 0.423 137 A N 0.764 123.609 122.820 0.041 0.000 1.902 137 A HA -0.087 4.235 4.320 0.003 0.000 0.217 137 A C 2.506 180.112 177.584 0.038 0.000 1.181 137 A CA 1.285 53.342 52.037 0.033 0.000 0.623 137 A CB -0.742 18.271 19.000 0.021 0.000 0.818 137 A HN 0.171 nan 8.150 nan 0.000 0.443 138 V N -0.302 119.641 119.914 0.048 0.000 2.343 138 V HA -0.224 3.898 4.120 0.003 0.000 0.247 138 V C 2.477 178.609 176.094 0.064 0.000 1.051 138 V CA 1.908 64.246 62.300 0.063 0.000 1.036 138 V CB -0.779 31.105 31.823 0.101 0.000 0.654 138 V HN 0.592 nan 8.190 nan 0.000 0.451 139 L N 0.961 122.232 121.223 0.078 0.000 2.056 139 L HA -0.020 4.322 4.340 0.003 0.000 0.207 139 L C 2.450 179.353 176.870 0.055 0.000 1.078 139 L CA 2.268 57.156 54.840 0.080 0.000 0.749 139 L CB -1.036 41.098 42.059 0.125 0.000 0.901 139 L HN 0.210 nan 8.230 nan 0.000 0.433 140 A N -1.501 121.350 122.820 0.051 0.000 1.902 140 A HA -0.211 4.111 4.320 0.003 0.000 0.217 140 A C 2.261 179.856 177.584 0.018 0.000 1.181 140 A CA 2.325 54.383 52.037 0.034 0.000 0.623 140 A CB -1.224 17.795 19.000 0.031 0.000 0.818 140 A HN 0.508 nan 8.150 nan 0.000 0.443 141 T N 0.365 114.929 114.554 0.015 0.000 2.708 141 T HA -0.121 4.231 4.350 0.003 0.000 0.266 141 T C 1.804 176.498 174.700 -0.010 0.000 1.037 141 T CA 1.548 63.649 62.100 0.001 0.000 1.146 141 T CB -0.439 68.430 68.868 0.000 0.000 0.865 141 T HN 0.427 nan 8.240 nan 0.000 0.435 142 I N 1.111 121.674 120.570 -0.011 0.000 2.127 142 I HA -0.257 3.914 4.170 0.003 0.000 0.241 142 I C 2.730 178.830 176.117 -0.028 0.000 1.075 142 I CA 1.544 62.825 61.300 -0.031 0.000 1.334 142 I CB -0.427 37.551 38.000 -0.037 0.000 1.040 142 I HN 0.316 nan 8.210 nan 0.000 0.405 143 Q N 0.145 119.939 119.800 -0.010 0.000 2.364 143 Q HA -0.096 4.246 4.340 0.003 0.000 0.207 143 Q C 2.048 178.040 176.000 -0.014 0.000 0.970 143 Q CA 1.115 56.912 55.803 -0.010 0.000 0.888 143 Q CB -0.206 28.535 28.738 0.005 0.000 0.951 143 Q HN 0.637 nan 8.270 nan 0.000 0.469 144 G N -0.120 108.673 108.800 -0.012 0.000 2.985 144 G HA2 0.130 4.092 3.960 0.003 0.000 0.209 144 G HA3 0.130 4.092 3.960 0.003 0.000 0.209 144 G C 0.447 175.336 174.900 -0.018 0.000 1.165 144 G CA -0.199 44.894 45.100 -0.012 0.000 0.776 144 G HN 0.060 nan 8.290 nan 0.000 0.541 145 L N 0.568 121.774 121.223 -0.027 0.000 2.399 145 L HA 0.306 4.647 4.340 0.003 0.000 0.266 145 L C 0.483 177.331 176.870 -0.037 0.000 1.114 145 L CA -0.755 54.065 54.840 -0.034 0.000 0.804 145 L CB 1.118 43.149 42.059 -0.047 0.000 1.146 145 L HN 0.101 nan 8.230 nan 0.000 0.451 146 E N 0.386 120.566 120.200 -0.034 0.000 2.442 146 E HA -0.075 4.277 4.350 0.003 0.000 0.262 146 E C 1.004 177.568 176.600 -0.060 0.000 1.004 146 E CA 0.285 56.663 56.400 -0.038 0.000 0.928 146 E CB 0.835 30.519 29.700 -0.027 0.000 0.937 146 E HN 0.731 nan 8.360 nan 0.000 0.446 147 S N 2.285 117.941 115.700 -0.073 0.000 2.387 147 S HA -0.207 4.264 4.470 0.003 0.000 0.230 147 S C 1.935 176.448 174.600 -0.145 0.000 1.035 147 S CA 1.132 59.260 58.200 -0.121 0.000 1.014 147 S CB -0.550 62.574 63.200 -0.127 0.000 0.836 147 S HN 0.712 nan 8.310 nan 0.000 0.466 148 G N 1.268 110.010 108.800 -0.097 0.000 2.440 148 G HA2 -0.204 3.757 3.960 0.003 0.000 0.218 148 G HA3 -0.204 3.757 3.960 0.003 0.000 0.218 148 G C 1.530 176.393 174.900 -0.062 0.000 1.154 148 G CA 0.927 45.982 45.100 -0.076 0.000 0.767 148 G HN 0.652 nan 8.290 nan 0.000 0.552 149 Q N -0.464 119.304 119.800 -0.052 0.000 2.212 149 Q HA 0.045 4.386 4.340 0.003 0.000 0.199 149 Q C 2.711 178.661 176.000 -0.084 0.000 0.950 149 Q CA 0.679 56.455 55.803 -0.046 0.000 0.863 149 Q CB -0.042 28.675 28.738 -0.035 0.000 0.944 149 Q HN 0.560 nan 8.270 nan 0.000 0.465 150 Q N 0.695 120.434 119.800 -0.103 0.000 2.020 150 Q HA -0.171 4.171 4.340 0.003 0.000 0.202 150 Q C 2.301 178.214 176.000 -0.144 0.000 0.982 150 Q CA 1.691 57.421 55.803 -0.122 0.000 0.838 150 Q CB -0.333 28.331 28.738 -0.123 0.000 0.899 150 Q HN 0.568 nan 8.270 nan 0.000 0.423 151 I N -1.928 118.531 120.570 -0.184 0.000 2.493 151 I HA -0.150 4.022 4.170 0.003 0.000 0.254 151 I C 1.765 177.824 176.117 -0.097 0.000 1.160 151 I CA 1.266 62.454 61.300 -0.187 0.000 1.445 151 I CB -0.468 37.302 38.000 -0.384 0.000 1.086 151 I HN -0.015 nan 8.210 nan 0.000 0.433 152 T N 1.448 115.958 114.554 -0.074 0.000 2.777 152 T HA -0.056 4.296 4.350 0.003 0.000 0.266 152 T C 2.099 176.756 174.700 -0.072 0.000 1.040 152 T CA 1.645 63.729 62.100 -0.027 0.000 1.141 152 T CB -0.330 68.555 68.868 0.028 0.000 0.868 152 T HN 0.244 nan 8.240 nan 0.000 0.444 153 V N 1.778 121.621 119.914 -0.119 0.000 2.332 153 V HA -0.142 3.980 4.120 0.003 0.000 0.248 153 V C 2.472 178.433 176.094 -0.221 0.000 1.055 153 V CA 1.531 63.726 62.300 -0.176 0.000 1.038 153 V CB -0.707 31.003 31.823 -0.187 0.000 0.651 153 V HN 0.448 nan 8.190 nan 0.000 0.450 154 L N -0.590 120.515 121.223 -0.196 0.000 2.027 154 L HA -0.138 4.204 4.340 0.003 0.000 0.206 154 L C 2.735 179.508 176.870 -0.162 0.000 1.074 154 L CA 1.726 56.438 54.840 -0.215 0.000 0.745 154 L CB -0.767 41.200 42.059 -0.154 0.000 0.898 154 L HN 0.254 nan 8.230 nan 0.000 0.433 155 R N 0.787 121.226 120.500 -0.103 0.000 2.094 155 R HA -0.209 4.132 4.340 0.003 0.000 0.239 155 R C 2.048 178.324 176.300 -0.039 0.000 1.137 155 R CA 2.255 58.315 56.100 -0.067 0.000 0.943 155 R CB -0.198 30.084 30.300 -0.029 0.000 0.850 155 R HN 0.388 nan 8.270 nan 0.000 0.433 156 N N 0.392 119.064 118.700 -0.046 0.000 2.188 156 N HA -0.096 4.646 4.740 0.003 0.000 0.184 156 N C 1.556 177.048 175.510 -0.031 0.000 1.018 156 N CA 1.419 54.458 53.050 -0.018 0.000 0.858 156 N CB -0.430 38.044 38.487 -0.022 0.000 0.989 156 N HN 0.332 nan 8.380 nan 0.000 0.426 157 A N 0.479 123.221 122.820 -0.129 0.000 1.933 157 A HA -0.084 4.238 4.320 0.003 0.000 0.218 157 A C 2.412 179.977 177.584 -0.032 0.000 1.175 157 A CA 1.276 53.223 52.037 -0.149 0.000 0.628 157 A CB -0.730 17.932 19.000 -0.563 0.000 0.814 157 A HN 0.112 nan 8.150 nan 0.000 0.444 158 V N -0.523 119.366 119.914 -0.042 0.000 2.323 158 V HA -0.186 3.935 4.120 0.003 0.000 0.244 158 V C 2.527 178.780 176.094 0.265 0.000 1.041 158 V CA 1.850 64.198 62.300 0.080 0.000 1.025 158 V CB -0.547 31.318 31.823 0.071 0.000 0.656 158 V HN 0.363 nan 8.190 nan 0.000 0.451 159 V N 0.179 120.198 119.914 0.174 0.000 2.720 159 V HA -0.210 3.912 4.120 0.003 0.000 0.256 159 V C 1.820 178.035 176.094 0.201 0.000 1.082 159 V CA 1.839 64.252 62.300 0.189 0.000 1.101 159 V CB -0.653 31.241 31.823 0.117 0.000 0.693 159 V HN 0.551 nan 8.190 nan 0.000 0.479 160 D N -0.768 119.728 120.400 0.160 0.000 2.349 160 D HA 0.131 4.772 4.640 0.003 0.000 0.224 160 D C 0.828 177.214 176.300 0.142 0.000 1.029 160 D CA 0.391 54.468 54.000 0.128 0.000 0.879 160 D CB 0.000 40.857 40.800 0.095 0.000 0.906 160 D HN 0.383 nan 8.370 nan 0.000 0.528 161 M N -0.572 119.158 119.600 0.216 0.000 2.368 161 M HA 0.447 4.928 4.480 0.003 0.000 0.311 161 M C 1.124 177.499 176.300 0.125 0.000 1.168 161 M CA -0.096 55.273 55.300 0.114 0.000 1.044 161 M CB 1.474 34.089 32.600 0.024 0.000 1.506 161 M HN 0.113 nan 8.290 nan 0.000 0.475 162 G N 0.733 109.508 108.800 -0.042 0.000 2.512 162 G HA2 -0.154 3.807 3.960 0.003 0.000 0.210 162 G HA3 -0.154 3.807 3.960 0.003 0.000 0.210 162 G C -1.595 173.399 174.900 0.156 0.000 1.295 162 G CA -0.535 44.594 45.100 0.049 0.000 0.934 162 G HN 0.731 nan 8.290 nan 0.000 0.554 173 A N 5.161 127.998 122.820 0.029 0.000 2.530 173 A HA 0.866 5.188 4.320 0.003 0.000 0.288 173 A C -0.254 177.315 177.584 -0.026 0.000 1.172 173 A CA -0.628 51.407 52.037 -0.003 0.000 0.733 173 A CB 1.613 20.609 19.000 -0.008 0.000 1.320 173 A HN 0.593 nan 8.150 nan 0.000 0.419 174 E N 0.447 120.624 120.200 -0.039 0.000 2.410 174 E HA 0.339 4.691 4.350 0.003 0.000 0.255 174 E C -2.193 174.391 176.600 -0.027 0.000 1.194 174 E CA -1.139 55.234 56.400 -0.045 0.000 0.955 174 E CB -0.093 29.575 29.700 -0.052 0.000 0.988 174 E HN 0.401 nan 8.360 nan 0.000 0.461 175 P HA 0.043 nan 4.420 nan 0.000 0.275 175 P C -1.078 176.227 177.300 0.007 0.000 1.227 175 P CA -0.268 62.826 63.100 -0.009 0.000 0.781 175 P CB 0.545 32.235 31.700 -0.016 0.000 0.906 176 V N 3.990 123.922 119.914 0.030 0.000 2.421 176 V HA 0.033 4.155 4.120 0.003 0.000 0.271 176 V C 0.972 177.101 176.094 0.059 0.000 1.031 176 V CA -0.398 61.948 62.300 0.076 0.000 1.032 176 V CB 0.218 32.106 31.823 0.108 0.000 1.009 176 V HN 0.443 nan 8.190 nan 0.000 0.477 177 V N 5.122 125.069 119.914 0.055 0.000 2.872 177 V HA 0.343 4.465 4.120 0.003 0.000 0.307 177 V C -1.989 174.100 176.094 -0.008 0.000 1.072 177 V CA -1.434 60.870 62.300 0.008 0.000 1.148 177 V CB 0.086 31.901 31.823 -0.014 0.000 0.954 177 V HN 0.735 nan 8.190 nan 0.000 0.490 178 P HA 0.380 nan 4.420 nan 0.000 0.275 178 P C -2.630 174.613 177.300 -0.095 0.000 1.227 178 P CA -1.277 61.794 63.100 -0.050 0.000 0.781 178 P CB -0.381 31.293 31.700 -0.042 0.000 0.906 179 P HA -0.041 nan 4.420 nan 0.000 0.266 179 P C -0.126 177.092 177.300 -0.136 0.000 1.186 179 P CA 0.155 63.145 63.100 -0.182 0.000 0.767 179 P CB 0.274 31.876 31.700 -0.163 0.000 0.820 180 Q N 1.951 121.663 119.800 -0.147 0.000 2.330 180 Q HA -0.030 4.312 4.340 0.003 0.000 0.279 180 Q C 0.019 175.965 176.000 -0.089 0.000 1.024 180 Q CA -0.267 55.471 55.803 -0.108 0.000 0.900 180 Q CB 0.244 28.917 28.738 -0.108 0.000 1.221 180 Q HN 0.366 nan 8.270 nan 0.000 0.396 181 D N 2.147 122.506 120.400 -0.069 0.000 2.571 181 D HA -0.082 4.559 4.640 0.003 0.000 0.231 181 D C 0.394 176.659 176.300 -0.058 0.000 1.133 181 D CA 0.660 54.626 54.000 -0.057 0.000 0.862 181 D CB 0.990 41.762 40.800 -0.047 0.000 1.179 181 D HN 0.610 nan 8.370 nan 0.000 0.474 182 T N 2.982 117.505 114.554 -0.052 0.000 2.746 182 T HA -0.124 4.227 4.350 0.003 0.000 0.267 182 T C 1.714 176.387 174.700 -0.045 0.000 1.039 182 T CA 1.524 63.594 62.100 -0.051 0.000 1.142 182 T CB -0.239 68.602 68.868 -0.044 0.000 0.866 182 T HN 0.566 nan 8.240 nan 0.000 0.444 183 A N 0.609 123.405 122.820 -0.039 0.000 2.119 183 A HA 0.071 4.393 4.320 0.003 0.000 0.217 183 A C 2.382 179.945 177.584 -0.035 0.000 1.153 183 A CA 1.456 53.473 52.037 -0.034 0.000 0.692 183 A CB -0.497 18.485 19.000 -0.029 0.000 0.799 183 A HN 0.421 nan 8.150 nan 0.000 0.458 184 S N -0.793 114.883 115.700 -0.040 0.000 2.548 184 S HA 0.115 4.587 4.470 0.003 0.000 0.215 184 S C 0.902 175.475 174.600 -0.044 0.000 0.976 184 S CA -0.429 57.747 58.200 -0.040 0.000 0.908 184 S CB -0.230 62.944 63.200 -0.042 0.000 0.781 184 S HN 0.571 nan 8.310 nan 0.000 0.519 185 R N 2.092 122.562 120.500 -0.050 0.000 2.594 185 R HA 0.286 4.627 4.340 0.003 0.000 0.272 185 R C 0.307 176.579 176.300 -0.047 0.000 1.074 185 R CA 0.237 56.304 56.100 -0.055 0.000 1.105 185 R CB 0.693 30.954 30.300 -0.064 0.000 1.008 185 R HN 0.351 nan 8.270 nan 0.000 0.472 186 T N -0.728 113.798 114.554 -0.047 0.000 2.950 186 T HA 0.455 4.806 4.350 0.003 0.000 0.288 186 T C -0.279 174.394 174.700 -0.045 0.000 1.035 186 T CA -1.131 60.945 62.100 -0.040 0.000 1.028 186 T CB 1.831 70.680 68.868 -0.032 0.000 1.109 186 T HN 0.338 nan 8.240 nan 0.000 0.514 187 K N 1.173 121.548 120.400 -0.041 0.000 2.270 187 K HA 0.617 4.939 4.320 0.003 0.000 0.255 187 K C -0.104 176.470 176.600 -0.043 0.000 0.936 187 K CA -1.041 55.218 56.287 -0.046 0.000 0.809 187 K CB 2.229 34.702 32.500 -0.045 0.000 1.131 187 K HN 0.659 nan 8.250 nan 0.000 0.427 188 V N -0.686 119.197 119.914 -0.051 0.000 2.904 188 V HA 0.541 4.663 4.120 0.003 0.000 0.305 188 V C -0.027 176.036 176.094 -0.053 0.000 1.067 188 V CA -0.554 61.716 62.300 -0.050 0.000 1.044 188 V CB 1.424 33.208 31.823 -0.065 0.000 1.050 188 V HN 0.859 nan 8.190 nan 0.000 0.475 189 S N 2.529 118.202 115.700 -0.044 0.000 2.542 189 S HA 0.820 5.291 4.470 0.003 0.000 0.293 189 S C -0.820 173.754 174.600 -0.044 0.000 1.089 189 S CA -0.768 57.406 58.200 -0.044 0.000 0.961 189 S CB 1.500 64.681 63.200 -0.031 0.000 1.062 189 S HN 0.771 nan 8.310 nan 0.000 0.483 190 I N 1.655 122.195 120.570 -0.049 0.000 2.468 190 I HA 0.263 4.434 4.170 0.003 0.000 0.284 190 I C -0.213 175.886 176.117 -0.030 0.000 1.038 190 I CA -0.563 60.711 61.300 -0.044 0.000 1.083 190 I CB 1.727 39.684 38.000 -0.071 0.000 1.223 190 I HN 0.725 nan 8.210 nan 0.000 0.443 191 E N 4.972 125.163 120.200 -0.015 0.000 2.694 191 E HA 0.103 4.455 4.350 0.003 0.000 0.250 191 E C 1.139 177.733 176.600 -0.010 0.000 0.963 191 E CA 1.071 57.466 56.400 -0.009 0.000 0.949 191 E CB 0.322 30.022 29.700 0.000 0.000 0.911 191 E HN 0.988 nan 8.360 nan 0.000 0.500 192 G N 2.084 110.877 108.800 -0.012 0.000 2.284 192 G HA2 -0.282 3.680 3.960 0.003 0.000 0.230 192 G HA3 -0.282 3.680 3.960 0.003 0.000 0.230 192 G C 0.189 175.078 174.900 -0.019 0.000 1.021 192 G CA -0.037 45.057 45.100 -0.009 0.000 0.619 192 G HN 0.459 nan 8.290 nan 0.000 0.510 193 V N 2.354 122.247 119.914 -0.034 0.000 2.350 193 V HA 0.598 4.720 4.120 0.003 0.000 0.285 193 V C 1.087 177.141 176.094 -0.067 0.000 1.014 193 V CA 0.548 62.816 62.300 -0.055 0.000 0.831 193 V CB 1.338 33.115 31.823 -0.076 0.000 1.000 193 V HN 0.724 nan 8.190 nan 0.000 0.433 194 T N -0.135 114.381 114.554 -0.063 0.000 3.044 194 T HA 0.101 4.453 4.350 0.003 0.000 0.260 194 T C 0.770 175.421 174.700 -0.082 0.000 1.019 194 T CA -0.280 61.781 62.100 -0.065 0.000 0.921 194 T CB -0.130 68.709 68.868 -0.047 0.000 1.053 194 T HN 0.471 nan 8.240 nan 0.000 0.533 195 N N 1.617 120.257 118.700 -0.100 0.000 2.292 195 N HA 0.059 4.800 4.740 0.003 0.000 0.258 195 N C 1.408 176.834 175.510 -0.139 0.000 1.261 195 N CA 0.665 53.643 53.050 -0.120 0.000 0.845 195 N CB 1.137 39.533 38.487 -0.152 0.000 1.064 195 N HN 0.380 nan 8.380 nan 0.000 0.471 196 A N 3.766 126.518 122.820 -0.113 0.000 1.897 196 A HA -0.100 4.221 4.320 0.003 0.000 0.215 196 A C 2.085 179.598 177.584 -0.118 0.000 1.181 196 A CA 1.696 53.673 52.037 -0.100 0.000 0.620 196 A CB -0.654 18.303 19.000 -0.072 0.000 0.821 196 A HN 0.783 nan 8.150 nan 0.000 0.443 197 T N -0.085 114.384 114.554 -0.143 0.000 2.652 197 T HA -0.151 4.200 4.350 0.003 0.000 0.267 197 T C 1.893 176.451 174.700 -0.238 0.000 1.039 197 T CA 1.727 63.732 62.100 -0.158 0.000 1.153 197 T CB -0.592 68.171 68.868 -0.175 0.000 0.863 197 T HN 0.131 nan 8.240 nan 0.000 0.428 198 V N 1.604 121.258 119.914 -0.432 0.000 2.282 198 V HA -0.162 3.959 4.120 0.003 0.000 0.249 198 V C 2.537 178.462 176.094 -0.281 0.000 1.057 198 V CA 1.617 63.536 62.300 -0.635 0.000 1.032 198 V CB -0.720 30.669 31.823 -0.722 0.000 0.645 198 V HN 0.439 nan 8.190 nan 0.000 0.447 199 L N -0.066 121.038 121.223 -0.200 0.000 2.056 199 L HA -0.148 4.194 4.340 0.003 0.000 0.207 199 L C 2.465 179.289 176.870 -0.077 0.000 1.078 199 L CA 1.414 56.178 54.840 -0.126 0.000 0.749 199 L CB -0.736 41.257 42.059 -0.109 0.000 0.901 199 L HN 0.396 nan 8.230 nan 0.000 0.433 200 N N -0.448 118.214 118.700 -0.063 0.000 2.142 200 N HA -0.229 4.512 4.740 0.003 0.000 0.186 200 N C 1.714 177.222 175.510 -0.005 0.000 1.023 200 N CA 1.202 54.230 53.050 -0.037 0.000 0.852 200 N CB -0.454 38.015 38.487 -0.030 0.000 0.998 200 N HN 0.317 nan 8.380 nan 0.000 0.424 201 Y N 1.784 122.028 120.300 -0.094 0.000 2.053 201 Y HA -0.269 4.283 4.550 0.002 0.000 0.277 201 Y C 2.384 178.259 175.900 -0.042 0.000 1.159 201 Y CA 1.918 60.003 58.100 -0.025 0.000 1.125 201 Y CB -0.184 38.297 38.460 0.036 0.000 0.969 201 Y HN -0.059 nan 8.280 nan 0.000 0.492 202 M N 0.057 119.728 119.600 0.119 0.000 2.080 202 M HA -0.230 4.252 4.480 0.003 0.000 0.260 202 M C 1.735 177.979 176.300 -0.093 0.000 1.068 202 M CA 1.851 57.141 55.300 -0.017 0.000 1.109 202 M CB -1.194 31.355 32.600 -0.086 0.000 1.342 202 M HN 0.327 nan 8.290 nan 0.000 0.405 203 D N 0.440 120.788 120.400 -0.087 0.000 2.097 203 D HA -0.115 4.526 4.640 0.003 0.000 0.195 203 D C 1.804 178.026 176.300 -0.129 0.000 0.989 203 D CA 0.987 54.930 54.000 -0.095 0.000 0.827 203 D CB -0.500 40.252 40.800 -0.080 0.000 0.966 203 D HN 0.338 nan 8.370 nan 0.000 0.456 204 N N 0.442 119.051 118.700 -0.152 0.000 2.244 204 N HA -0.101 4.640 4.740 0.003 0.000 0.183 204 N C 1.821 177.163 175.510 -0.281 0.000 1.016 204 N CA 0.220 53.151 53.050 -0.198 0.000 0.866 204 N CB -0.102 38.282 38.487 -0.172 0.000 0.980 204 N HN 0.137 nan 8.380 nan 0.000 0.430 205 L N 1.926 122.974 121.223 -0.292 0.000 2.072 205 L HA 0.032 4.374 4.340 0.003 0.000 0.205 205 L C 1.405 178.168 176.870 -0.178 0.000 1.079 205 L CA 1.536 56.210 54.840 -0.276 0.000 0.752 205 L CB -0.972 40.909 42.059 -0.295 0.000 0.906 205 L HN 0.017 nan 8.230 nan 0.000 0.436 206 N N -0.011 118.610 118.700 -0.132 0.000 2.453 206 N HA -0.035 4.706 4.740 0.003 0.000 0.183 206 N C 1.311 176.746 175.510 -0.124 0.000 1.041 206 N CA 1.084 54.081 53.050 -0.088 0.000 0.900 206 N CB -0.065 38.386 38.487 -0.060 0.000 0.961 206 N HN 0.485 nan 8.380 nan 0.000 0.443 207 A N -0.081 122.629 122.820 -0.184 0.000 2.430 207 A HA 0.181 4.503 4.320 0.003 0.000 0.243 207 A C 0.391 177.786 177.584 -0.316 0.000 1.254 207 A CA -0.316 51.600 52.037 -0.202 0.000 0.914 207 A CB 0.082 18.977 19.000 -0.174 0.000 0.998 207 A HN 0.118 nan 8.150 nan 0.000 0.515 208 N N 0.632 119.061 118.700 -0.451 0.000 2.693 208 N HA -0.172 4.570 4.740 0.003 0.000 0.249 208 N C -0.481 174.362 175.510 -1.112 0.000 1.119 208 N CA 1.333 53.849 53.050 -0.890 0.000 0.717 208 N CB -0.885 37.284 38.487 -0.529 0.000 1.071 208 N HN 0.634 nan 8.380 nan 0.000 0.555 209 D N -0.015 119.955 120.400 -0.717 0.000 2.631 209 D HA 0.165 4.807 4.640 0.003 0.000 0.227 209 D C 0.926 176.988 176.300 -0.396 0.000 1.146 209 D CA -0.516 53.206 54.000 -0.465 0.000 1.009 209 D CB -0.505 40.139 40.800 -0.260 0.000 1.057 209 D HN 0.072 nan 8.370 nan 0.000 0.509 210 F N 0.425 120.293 119.950 -0.137 0.000 2.234 210 F HA -0.071 4.458 4.527 0.002 0.000 0.299 210 F C 2.092 177.866 175.800 -0.044 0.000 1.087 210 F CA 0.406 58.307 58.000 -0.164 0.000 1.340 210 F CB -0.288 38.680 39.000 -0.053 0.000 1.031 210 F HN 0.203 nan 8.300 nan 0.000 0.500 211 D N -0.135 120.346 120.400 0.136 0.000 2.123 211 D HA -0.133 4.508 4.640 0.003 0.000 0.196 211 D C 2.240 178.589 176.300 0.080 0.000 0.992 211 D CA 1.961 56.026 54.000 0.108 0.000 0.833 211 D CB -0.604 40.236 40.800 0.067 0.000 0.954 211 D HN 0.224 nan 8.370 nan 0.000 0.455 212 T N 1.241 115.810 114.554 0.026 0.000 2.812 212 T HA -0.090 4.261 4.350 0.003 0.000 0.264 212 T C 1.951 176.684 174.700 0.055 0.000 1.042 212 T CA 0.233 62.346 62.100 0.022 0.000 1.140 212 T CB -0.281 68.571 68.868 -0.026 0.000 0.870 212 T HN 0.005 nan 8.240 nan 0.000 0.445 213 L N 1.358 122.592 121.223 0.019 0.000 1.990 213 L HA -0.037 4.305 4.340 0.003 0.000 0.213 213 L C 2.186 179.238 176.870 0.302 0.000 1.072 213 L CA 1.512 56.379 54.840 0.046 0.000 0.755 213 L CB -0.843 41.093 42.059 -0.205 0.000 0.889 213 L HN 0.174 nan 8.230 nan 0.000 0.432 214 I N -0.218 120.550 120.570 0.330 0.000 2.335 214 I HA -0.231 3.941 4.170 0.003 0.000 0.251 214 I C 2.119 178.498 176.117 0.436 0.000 1.129 214 I CA 1.355 62.928 61.300 0.454 0.000 1.402 214 I CB -0.526 37.656 38.000 0.304 0.000 1.069 214 I HN 0.343 nan 8.210 nan 0.000 0.424 215 E N 0.117 120.486 120.200 0.281 0.000 2.472 215 E HA -0.095 4.257 4.350 0.003 0.000 0.200 215 E C 2.116 178.846 176.600 0.217 0.000 1.046 215 E CA 0.656 57.184 56.400 0.213 0.000 0.871 215 E CB -0.254 29.525 29.700 0.131 0.000 0.806 215 E HN 0.538 nan 8.360 nan 0.000 0.533 216 L N -0.657 120.726 121.223 0.266 0.000 2.395 216 L HA 0.018 4.359 4.340 0.003 0.000 0.218 216 L C 0.797 177.723 176.870 0.094 0.000 1.130 216 L CA 0.228 55.149 54.840 0.135 0.000 0.826 216 L CB -0.133 41.969 42.059 0.072 0.000 0.941 216 L HN -0.043 nan 8.230 nan 0.000 0.451 217 F N 0.063 120.128 119.950 0.191 0.000 2.371 217 F HA 0.188 4.716 4.527 0.002 0.000 0.329 217 F C 1.331 177.228 175.800 0.163 0.000 1.107 217 F CA -0.963 57.153 58.000 0.193 0.000 1.137 217 F CB 0.869 39.986 39.000 0.194 0.000 1.214 217 F HN -0.142 nan 8.300 nan 0.000 0.536 218 T N -1.819 112.951 114.554 0.359 0.000 2.898 218 T HA 0.105 4.457 4.350 0.003 0.000 0.301 218 T C 1.255 176.115 174.700 0.266 0.000 1.049 218 T CA -0.214 62.063 62.100 0.294 0.000 1.095 218 T CB 1.212 70.296 68.868 0.361 0.000 0.976 218 T HN 0.722 nan 8.240 nan 0.000 0.539 219 S N 1.017 116.837 115.700 0.200 0.000 2.387 219 S HA -0.200 4.271 4.470 0.003 0.000 0.230 219 S C 1.217 175.895 174.600 0.129 0.000 1.035 219 S CA 1.288 59.577 58.200 0.148 0.000 1.014 219 S CB -0.701 62.570 63.200 0.118 0.000 0.836 219 S HN 0.932 nan 8.310 nan 0.000 0.466 220 D N 1.291 121.786 120.400 0.158 0.000 2.427 220 D HA 0.293 4.935 4.640 0.003 0.000 0.224 220 D C 0.723 177.052 176.300 0.048 0.000 1.157 220 D CA -0.060 54.009 54.000 0.114 0.000 0.828 220 D CB -0.569 40.329 40.800 0.163 0.000 0.974 220 D HN 0.445 nan 8.370 nan 0.000 0.498 221 G N -0.240 108.628 108.800 0.112 0.000 2.539 221 G HA2 0.519 4.480 3.960 0.003 0.000 0.258 221 G HA3 0.519 4.480 3.960 0.003 0.000 0.258 221 G C -0.613 174.323 174.900 0.060 0.000 1.202 221 G CA -0.234 44.928 45.100 0.103 0.000 0.851 221 G HN 0.392 nan 8.290 nan 0.000 0.556 222 A N 0.487 123.350 122.820 0.072 0.000 2.435 222 A HA 0.732 5.053 4.320 0.003 0.000 0.304 222 A C -1.011 176.581 177.584 0.014 0.000 1.064 222 A CA -0.628 51.424 52.037 0.025 0.000 0.727 222 A CB 1.777 20.818 19.000 0.068 0.000 1.284 222 A HN 0.986 nan 8.150 nan 0.000 0.415 223 L N 1.209 122.356 121.223 -0.126 0.000 2.356 223 L HA 0.604 4.946 4.340 0.003 0.000 0.277 223 L C -0.390 176.303 176.870 -0.295 0.000 0.996 223 L CA -0.373 54.356 54.840 -0.186 0.000 0.822 223 L CB 1.664 43.646 42.059 -0.128 0.000 1.256 223 L HN 0.858 nan 8.230 nan 0.000 0.413 224 Q N 6.842 126.444 119.800 -0.330 0.000 2.394 224 Q HA 0.498 4.840 4.340 0.003 0.000 0.259 224 Q C -2.536 173.327 176.000 -0.228 0.000 1.021 224 Q CA -1.933 53.728 55.803 -0.236 0.000 0.805 224 Q CB 1.779 30.461 28.738 -0.093 0.000 1.226 224 Q HN 0.370 nan 8.270 nan 0.000 0.476 225 P HA 0.201 nan 4.420 nan 0.000 0.274 225 P C -2.608 174.603 177.300 -0.149 0.000 1.237 225 P CA -1.472 61.550 63.100 -0.130 0.000 0.793 225 P CB -0.008 31.645 31.700 -0.080 0.000 0.977 226 P HA -0.051 nan 4.420 nan 0.000 0.258 226 P C -0.435 176.726 177.300 -0.231 0.000 1.172 226 P CA 0.784 63.634 63.100 -0.417 0.000 0.762 226 P CB -0.671 30.846 31.700 -0.306 0.000 0.764 227 F N 0.314 120.251 119.950 -0.022 0.000 3.074 227 F HA -0.254 4.274 4.527 0.001 0.000 0.289 227 F C 0.660 176.451 175.800 -0.015 0.000 0.863 227 F CA 0.972 58.964 58.000 -0.015 0.000 1.121 227 F CB -2.586 36.407 39.000 -0.012 0.000 1.169 227 F HN 0.428 nan 8.300 nan 0.000 0.570 228 Q N -0.893 118.941 119.800 0.056 0.000 2.587 228 Q HA 0.685 5.026 4.340 0.003 0.000 0.293 228 Q C 0.113 176.104 176.000 -0.015 0.000 1.083 228 Q CA -1.457 54.357 55.803 0.019 0.000 0.792 228 Q CB 1.908 30.633 28.738 -0.022 0.000 1.484 228 Q HN -0.039 nan 8.270 nan 0.000 0.446 229 R N 0.776 121.259 120.500 -0.028 0.000 2.531 229 R HA 0.364 4.705 4.340 0.003 0.000 0.273 229 R C -2.360 173.905 176.300 -0.059 0.000 1.070 229 R CA -2.176 53.907 56.100 -0.028 0.000 1.112 229 R CB -0.671 29.613 30.300 -0.027 0.000 1.049 229 R HN 0.384 nan 8.270 nan 0.000 0.508 230 P HA 0.073 nan 4.420 nan 0.000 0.264 230 P C -0.222 177.016 177.300 -0.102 0.000 1.193 230 P CA 0.408 63.501 63.100 -0.013 0.000 0.763 230 P CB 0.270 32.029 31.700 0.098 0.000 0.810 231 I N 3.534 123.984 120.570 -0.200 0.000 2.322 231 I HA 0.130 4.302 4.170 0.003 0.000 0.292 231 I C 0.124 176.130 176.117 -0.185 0.000 1.060 231 I CA -0.536 60.621 61.300 -0.240 0.000 1.309 231 I CB 0.664 38.412 38.000 -0.420 0.000 1.415 231 I HN 0.003 nan 8.210 nan 0.000 0.492 232 V N 5.501 125.338 119.914 -0.128 0.000 2.532 232 V HA 0.824 4.946 4.120 0.003 0.000 0.295 232 V C 0.545 176.585 176.094 -0.089 0.000 1.041 232 V CA -0.457 61.787 62.300 -0.093 0.000 0.926 232 V CB 1.084 32.871 31.823 -0.060 0.000 0.992 232 V HN 1.061 nan 8.190 nan 0.000 0.457 233 G N 3.824 112.582 108.800 -0.071 0.000 2.777 233 G HA2 -0.154 3.807 3.960 0.003 0.000 0.686 233 G HA3 -0.154 3.807 3.960 0.003 0.000 0.686 233 G C 0.040 174.886 174.900 -0.090 0.000 1.177 233 G CA -0.031 45.041 45.100 -0.047 0.000 0.775 233 G HN 0.729 nan 8.290 nan 0.000 0.613 234 K N 0.418 120.791 120.400 -0.045 0.000 2.097 234 K HA -0.113 4.209 4.320 0.003 0.000 0.206 234 K C 2.286 178.845 176.600 -0.068 0.000 1.049 234 K CA 1.655 57.905 56.287 -0.062 0.000 0.933 234 K CB 0.018 32.537 32.500 0.033 0.000 0.717 234 K HN 0.684 nan 8.250 nan 0.000 0.442 235 E N 1.119 121.297 120.200 -0.037 0.000 2.058 235 E HA -0.227 4.124 4.350 0.003 0.000 0.194 235 E C 1.662 178.224 176.600 -0.062 0.000 0.997 235 E CA 1.228 57.610 56.400 -0.030 0.000 0.801 235 E CB 0.095 29.787 29.700 -0.013 0.000 0.746 235 E HN 0.236 nan 8.360 nan 0.000 0.450 236 N N 0.242 118.890 118.700 -0.087 0.000 2.106 236 N HA -0.127 4.615 4.740 0.003 0.000 0.188 236 N C 1.981 177.386 175.510 -0.175 0.000 1.029 236 N CA 1.245 54.230 53.050 -0.108 0.000 0.848 236 N CB -0.391 38.029 38.487 -0.111 0.000 1.007 236 N HN 0.063 nan 8.380 nan 0.000 0.423 237 V N 1.480 121.223 119.914 -0.284 0.000 2.407 237 V HA -0.170 3.951 4.120 0.003 0.000 0.248 237 V C 2.340 178.098 176.094 -0.560 0.000 1.055 237 V CA 1.013 63.005 62.300 -0.513 0.000 1.049 237 V CB -0.491 30.890 31.823 -0.736 0.000 0.662 237 V HN 0.192 nan 8.190 nan 0.000 0.455 238 L N 0.415 121.488 121.223 -0.251 0.000 2.056 238 L HA -0.107 4.235 4.340 0.003 0.000 0.207 238 L C 2.557 179.388 176.870 -0.065 0.000 1.078 238 L CA 2.053 56.879 54.840 -0.025 0.000 0.749 238 L CB -0.784 41.314 42.059 0.065 0.000 0.901 238 L HN 0.218 nan 8.230 nan 0.000 0.433 239 R N -1.457 118.997 120.500 -0.076 0.000 2.091 239 R HA -0.260 4.081 4.340 0.003 0.000 0.238 239 R C 2.333 178.577 176.300 -0.092 0.000 1.136 239 R CA 2.009 58.070 56.100 -0.064 0.000 0.959 239 R CB -0.621 29.659 30.300 -0.033 0.000 0.856 239 R HN 0.420 nan 8.270 nan 0.000 0.437 240 F N 0.473 120.260 119.950 -0.272 0.000 2.134 240 F HA -0.185 4.343 4.527 0.002 0.000 0.299 240 F C 1.513 177.148 175.800 -0.273 0.000 1.097 240 F CA 1.375 59.205 58.000 -0.283 0.000 1.264 240 F CB -0.357 38.422 39.000 -0.369 0.000 1.001 240 F HN -0.049 nan 8.300 nan 0.000 0.479 241 F N 0.956 120.709 119.950 -0.328 0.000 2.095 241 F HA -0.164 4.364 4.527 0.002 0.000 0.298 241 F C 2.596 177.714 175.800 -1.138 0.000 1.104 241 F CA 1.735 59.306 58.000 -0.716 0.000 1.232 241 F CB -1.253 37.354 39.000 -0.656 0.000 0.987 241 F HN -0.091 nan 8.300 nan 0.000 0.475 242 R N -0.105 120.016 120.500 -0.631 0.000 2.115 242 R HA -0.098 4.243 4.340 0.003 0.000 0.226 242 R C 1.937 178.066 176.300 -0.286 0.000 1.100 242 R CA 1.338 57.136 56.100 -0.504 0.000 0.980 242 R CB -0.321 29.859 30.300 -0.200 0.000 0.875 242 R HN 0.399 nan 8.270 nan 0.000 0.445 243 E N -0.185 119.857 120.200 -0.263 0.000 2.250 243 E HA -0.067 4.285 4.350 0.003 0.000 0.192 243 E C 1.100 177.587 176.600 -0.188 0.000 0.986 243 E CA 0.702 57.000 56.400 -0.170 0.000 0.849 243 E CB 0.432 30.062 29.700 -0.117 0.000 0.797 243 E HN 0.390 nan 8.360 nan 0.000 0.482 244 E N -0.939 119.061 120.200 -0.333 0.000 2.467 244 E HA 0.091 4.442 4.350 0.003 0.000 0.213 244 E C 0.718 177.181 176.600 -0.229 0.000 0.823 244 E CA 0.059 56.280 56.400 -0.300 0.000 1.233 244 E CB 0.846 30.254 29.700 -0.487 0.000 1.233 244 E HN 0.100 nan 8.360 nan 0.000 0.585 245 C N 2.645 121.783 119.300 -0.271 0.000 2.492 245 C HA 0.275 4.736 4.460 0.003 0.000 0.317 245 C C 0.485 175.573 174.990 0.163 0.000 1.347 245 C CA -0.456 58.535 59.018 -0.045 0.000 1.759 245 C CB -1.461 26.314 27.740 0.058 0.000 2.127 245 C HN 0.252 nan 8.230 nan 0.000 0.579 246 Q N 1.546 121.426 119.800 0.135 0.000 2.261 246 Q HA 0.221 4.562 4.340 0.003 0.000 0.252 246 Q C -0.065 175.988 176.000 0.088 0.000 0.915 246 Q CA -0.125 55.807 55.803 0.215 0.000 0.915 246 Q CB 0.625 29.457 28.738 0.158 0.000 1.204 246 Q HN 0.382 nan 8.270 nan 0.000 0.421 247 N N 0.594 119.327 118.700 0.056 0.000 2.747 247 N HA -0.175 4.566 4.740 0.003 0.000 0.249 247 N C -0.942 174.585 175.510 0.028 0.000 1.107 247 N CA 0.718 53.770 53.050 0.003 0.000 0.707 247 N CB -1.572 36.887 38.487 -0.047 0.000 1.054 247 N HN 0.512 nan 8.380 nan 0.000 0.555 248 L N -0.070 121.194 121.223 0.068 0.000 2.456 248 L HA 0.336 4.677 4.340 0.003 0.000 0.257 248 L C 1.018 177.936 176.870 0.081 0.000 1.162 248 L CA -0.230 54.669 54.840 0.099 0.000 0.808 248 L CB 0.722 42.868 42.059 0.145 0.000 1.136 248 L HN -0.005 nan 8.230 nan 0.000 0.466 249 K N 1.903 122.365 120.400 0.104 0.000 2.572 249 K HA 0.398 4.720 4.320 0.003 0.000 0.244 249 K C -1.536 175.149 176.600 0.141 0.000 0.965 249 K CA -0.695 55.648 56.287 0.092 0.000 0.943 249 K CB 0.866 33.409 32.500 0.072 0.000 1.154 249 K HN 0.284 nan 8.250 nan 0.000 0.447 250 L N 5.802 127.116 121.223 0.151 0.000 2.313 250 L HA 0.333 4.674 4.340 0.003 0.000 0.282 250 L C -0.109 176.844 176.870 0.139 0.000 1.092 250 L CA 0.288 55.262 54.840 0.224 0.000 0.831 250 L CB 0.854 43.037 42.059 0.206 0.000 1.159 250 L HN 0.554 nan 8.230 nan 0.000 0.442 251 I N 5.629 126.317 120.570 0.196 0.000 2.833 251 I HA 0.264 4.435 4.170 0.003 0.000 0.286 251 I C -2.228 173.978 176.117 0.149 0.000 1.287 251 I CA -1.588 59.786 61.300 0.123 0.000 1.046 251 I CB 0.790 38.856 38.000 0.109 0.000 1.612 251 I HN 0.402 nan 8.210 nan 0.000 0.585 252 P HA 0.218 nan 4.420 nan 0.000 0.274 252 P C -0.232 177.097 177.300 0.048 0.000 1.231 252 P CA 0.132 63.258 63.100 0.044 0.000 0.790 252 P CB 1.907 33.460 31.700 -0.244 0.000 0.951 253 E N 1.001 121.248 120.200 0.079 0.000 2.538 253 E HA 0.176 4.528 4.350 0.003 0.000 0.188 253 E C 0.505 177.123 176.600 0.029 0.000 1.014 253 E CA -0.035 56.395 56.400 0.050 0.000 1.140 253 E CB 0.357 30.095 29.700 0.063 0.000 1.262 253 E HN 0.350 nan 8.360 nan 0.000 0.488 254 R N -0.245 120.280 120.500 0.042 0.000 2.888 254 R HA 0.698 5.039 4.340 0.003 0.000 0.266 254 R C -0.705 175.609 176.300 0.025 0.000 1.020 254 R CA -0.553 55.561 56.100 0.024 0.000 0.963 254 R CB 2.220 32.534 30.300 0.023 0.000 1.197 254 R HN 0.167 nan 8.270 nan 0.000 0.481 255 G N -0.174 108.629 108.800 0.005 0.000 2.684 255 G HA2 0.528 4.489 3.960 0.003 0.000 0.290 255 G HA3 0.528 4.489 3.960 0.003 0.000 0.290 255 G C -1.983 172.912 174.900 -0.008 0.000 1.425 255 G CA -0.391 44.706 45.100 -0.005 0.000 0.822 255 G HN 0.388 nan 8.290 nan 0.000 0.482 256 V N -0.436 119.467 119.914 -0.018 0.000 2.789 256 V HA 0.829 4.951 4.120 0.003 0.000 0.311 256 V C -0.655 175.485 176.094 0.077 0.000 1.073 256 V CA -0.396 61.919 62.300 0.025 0.000 0.921 256 V CB 2.331 34.176 31.823 0.037 0.000 1.009 256 V HN 0.869 nan 8.190 nan 0.000 0.426 257 T N 6.208 120.819 114.554 0.095 0.000 2.792 257 T HA 0.627 4.978 4.350 0.003 0.000 0.280 257 T C -0.915 173.869 174.700 0.141 0.000 0.990 257 T CA -0.397 61.776 62.100 0.121 0.000 0.960 257 T CB 1.079 69.983 68.868 0.061 0.000 0.939 257 T HN 0.809 nan 8.240 nan 0.000 0.439 258 E N 3.182 123.491 120.200 0.182 0.000 2.367 258 E HA 0.419 4.771 4.350 0.003 0.000 0.273 258 E C -2.652 174.007 176.600 0.097 0.000 0.903 258 E CA -2.401 54.078 56.400 0.133 0.000 0.764 258 E CB 2.344 32.132 29.700 0.147 0.000 1.252 258 E HN 0.317 nan 8.360 nan 0.000 0.446 259 P HA 0.229 nan 4.420 nan 0.000 0.274 259 P C -1.229 176.098 177.300 0.045 0.000 1.231 259 P CA -0.149 62.984 63.100 0.056 0.000 0.790 259 P CB 1.134 32.858 31.700 0.039 0.000 0.951 260 A N 1.264 124.128 122.820 0.073 0.000 2.486 260 A HA 0.463 4.785 4.320 0.003 0.000 0.289 260 A C -0.240 177.372 177.584 0.047 0.000 1.176 260 A CA -0.804 51.260 52.037 0.046 0.000 0.757 260 A CB 0.735 19.787 19.000 0.087 0.000 1.337 260 A HN 0.539 nan 8.150 nan 0.000 0.423 261 E N 0.801 120.981 120.200 -0.032 0.000 2.436 261 E HA 0.168 4.519 4.350 0.003 0.000 0.262 261 E C -0.849 175.757 176.600 0.010 0.000 1.063 261 E CA 0.496 56.867 56.400 -0.048 0.000 0.944 261 E CB 0.124 29.751 29.700 -0.121 0.000 0.950 261 E HN 0.507 nan 8.360 nan 0.000 0.444 262 D N 0.657 121.082 120.400 0.042 0.000 2.870 262 D HA -0.186 4.456 4.640 0.003 0.000 0.228 262 D C 0.789 177.253 176.300 0.272 0.000 1.147 262 D CA 1.426 55.502 54.000 0.127 0.000 0.757 262 D CB -1.636 39.211 40.800 0.078 0.000 1.091 262 D HN 0.913 nan 8.370 nan 0.000 0.429 263 G N -1.603 107.304 108.800 0.179 0.000 2.162 263 G HA2 -0.362 3.600 3.960 0.003 0.000 0.260 263 G HA3 -0.362 3.600 3.960 0.003 0.000 0.260 263 G C 0.348 175.313 174.900 0.108 0.000 0.976 263 G CA 0.312 45.477 45.100 0.109 0.000 0.655 263 G HN 0.402 nan 8.290 nan 0.000 0.533 264 F N 0.778 120.710 119.950 -0.031 0.000 2.390 264 F HA 0.629 5.158 4.527 0.003 0.000 0.307 264 F C 1.212 177.017 175.800 0.008 0.000 1.227 264 F CA 0.461 58.451 58.000 -0.016 0.000 1.179 264 F CB 0.990 39.972 39.000 -0.031 0.000 1.280 264 F HN -0.052 nan 8.300 nan 0.000 0.548 265 T N 0.889 115.572 114.554 0.214 0.000 2.928 265 T HA 0.306 4.657 4.350 0.003 0.000 0.296 265 T C -1.177 173.652 174.700 0.215 0.000 1.000 265 T CA -0.881 61.312 62.100 0.154 0.000 0.989 265 T CB 1.283 70.198 68.868 0.079 0.000 1.005 265 T HN 0.477 nan 8.240 nan 0.000 0.442 266 Q N 3.758 123.684 119.800 0.210 0.000 2.325 266 Q HA 0.727 5.068 4.340 0.003 0.000 0.262 266 Q C -1.043 175.262 176.000 0.508 0.000 0.968 266 Q CA -0.759 55.233 55.803 0.315 0.000 0.877 266 Q CB 1.330 30.109 28.738 0.069 0.000 1.253 266 Q HN 0.580 nan 8.270 nan 0.000 0.448 267 I N 2.317 123.201 120.570 0.523 0.000 2.433 267 I HA 0.432 4.604 4.170 0.003 0.000 0.292 267 I C -0.528 175.737 176.117 0.247 0.000 1.001 267 I CA -0.870 60.644 61.300 0.356 0.000 1.119 267 I CB 2.126 40.218 38.000 0.153 0.000 1.289 267 I HN 0.616 nan 8.210 nan 0.000 0.438 268 K N 5.920 126.202 120.400 -0.196 0.000 2.292 268 K HA 0.730 5.052 4.320 0.003 0.000 0.257 268 K C -1.729 174.813 176.600 -0.096 0.000 0.940 268 K CA -0.482 55.556 56.287 -0.414 0.000 0.811 268 K CB 2.021 33.764 32.500 -1.262 0.000 1.120 268 K HN 0.432 nan 8.250 nan 0.000 0.428 269 V N 2.700 122.681 119.914 0.112 0.000 2.680 269 V HA 0.461 4.583 4.120 0.003 0.000 0.309 269 V C -0.270 176.029 176.094 0.341 0.000 1.052 269 V CA -0.783 61.639 62.300 0.203 0.000 0.908 269 V CB 1.821 33.775 31.823 0.219 0.000 1.001 269 V HN 1.006 nan 8.190 nan 0.000 0.431 270 T N 0.458 115.161 114.554 0.249 0.000 2.908 270 T HA 0.986 5.338 4.350 0.003 0.000 0.290 270 T C -0.022 174.857 174.700 0.299 0.000 1.034 270 T CA -0.003 62.237 62.100 0.234 0.000 1.010 270 T CB 2.206 71.125 68.868 0.084 0.000 1.068 270 T HN 1.466 nan 8.240 nan 0.000 0.481 271 G N 1.146 110.116 108.800 0.284 0.000 2.452 271 G HA2 0.459 4.420 3.960 0.003 0.000 0.224 271 G HA3 0.459 4.420 3.960 0.003 0.000 0.224 271 G C -1.984 173.038 174.900 0.203 0.000 1.208 271 G CA -0.963 44.298 45.100 0.269 0.000 0.946 271 G HN 0.824 nan 8.290 nan 0.000 0.481 272 K N -0.921 119.619 120.400 0.233 0.000 2.395 272 K HA 0.785 5.107 4.320 0.003 0.000 0.247 272 K C -1.386 175.348 176.600 0.223 0.000 0.973 272 K CA -0.824 55.559 56.287 0.159 0.000 0.828 272 K CB 2.962 35.529 32.500 0.111 0.000 1.272 272 K HN 0.337 nan 8.250 nan 0.000 0.439 273 V N 1.691 121.694 119.914 0.149 0.000 2.841 273 V HA 0.283 4.404 4.120 0.003 0.000 0.310 273 V C -1.182 174.993 176.094 0.135 0.000 1.090 273 V CA -0.897 61.509 62.300 0.176 0.000 0.930 273 V CB 2.111 34.034 31.823 0.167 0.000 1.014 273 V HN 0.692 nan 8.190 nan 0.000 0.425 274 Q N 1.257 121.143 119.800 0.144 0.000 2.333 274 Q HA 0.516 4.857 4.340 0.003 0.000 0.267 274 Q C -0.444 175.651 176.000 0.159 0.000 1.012 274 Q CA -0.408 55.479 55.803 0.140 0.000 0.824 274 Q CB 2.348 31.157 28.738 0.119 0.000 1.290 274 Q HN 0.773 nan 8.270 nan 0.000 0.449 275 T N 1.787 116.465 114.554 0.207 0.000 2.889 275 T HA 0.250 4.601 4.350 0.003 0.000 0.291 275 T C -1.628 173.194 174.700 0.205 0.000 0.995 275 T CA -2.121 60.128 62.100 0.248 0.000 1.092 275 T CB 0.677 69.772 68.868 0.378 0.000 0.954 275 T HN 0.357 nan 8.240 nan 0.000 0.506 276 P HA -0.024 nan 4.420 nan 0.000 0.225 276 P C 0.769 177.993 177.300 -0.127 0.000 1.148 276 P CA 0.925 63.990 63.100 -0.060 0.000 0.779 276 P CB -0.039 31.552 31.700 -0.183 0.000 0.780 277 W N -1.394 119.882 121.300 -0.040 0.000 2.519 277 W HA 0.083 4.745 4.660 0.004 0.000 0.266 277 W C 1.381 177.567 176.519 -0.555 0.000 1.253 277 W CA 0.440 57.622 57.345 -0.272 0.000 1.274 277 W CB -0.343 28.970 29.460 -0.245 0.000 1.114 277 W HN -0.138 nan 8.180 nan 0.000 0.596 278 F N -1.528 118.556 119.950 0.224 0.000 2.871 278 F HA 0.385 4.917 4.527 0.008 0.000 0.344 278 F C 1.741 177.595 175.800 0.090 0.000 1.078 278 F CA 0.265 58.354 58.000 0.148 0.000 1.149 278 F CB -0.206 38.875 39.000 0.135 0.000 1.087 278 F HN -0.097 nan 8.300 nan 0.000 0.557 279 G N 1.171 110.092 108.800 0.201 0.000 2.596 279 G HA2 -0.318 3.643 3.960 0.003 0.000 0.295 279 G HA3 -0.318 3.643 3.960 0.003 0.000 0.295 279 G C 1.309 176.291 174.900 0.137 0.000 1.240 279 G CA 0.048 45.222 45.100 0.124 0.000 0.985 279 G HN 0.627 nan 8.290 nan 0.000 0.555 280 G N -0.271 108.588 108.800 0.099 0.000 3.026 280 G HA2 0.205 4.167 3.960 0.003 0.000 0.208 280 G HA3 0.205 4.167 3.960 0.003 0.000 0.208 280 G C 1.179 176.132 174.900 0.087 0.000 1.169 280 G CA 1.129 46.279 45.100 0.085 0.000 0.788 280 G HN 0.692 nan 8.290 nan 0.000 0.533 281 N N -0.801 117.969 118.700 0.117 0.000 2.446 281 N HA 0.098 4.840 4.740 0.003 0.000 0.179 281 N C -0.357 175.200 175.510 0.078 0.000 1.054 281 N CA 0.193 53.308 53.050 0.107 0.000 0.905 281 N CB 0.703 39.279 38.487 0.148 0.000 0.973 281 N HN 0.097 nan 8.380 nan 0.000 0.448 282 V N 0.697 120.662 119.914 0.085 0.000 2.445 282 V HA 0.439 4.561 4.120 0.003 0.000 0.283 282 V C 0.033 176.152 176.094 0.041 0.000 1.014 282 V CA -1.070 61.240 62.300 0.016 0.000 0.852 282 V CB 1.275 33.042 31.823 -0.092 0.000 1.021 282 V HN 0.062 nan 8.190 nan 0.000 0.435 283 G N 5.085 113.905 108.800 0.033 0.000 2.393 283 G HA2 0.572 4.534 3.960 0.003 0.000 0.311 283 G HA3 0.572 4.534 3.960 0.003 0.000 0.311 283 G C -0.280 174.637 174.900 0.028 0.000 1.067 283 G CA -0.493 44.634 45.100 0.044 0.000 1.000 283 G HN 0.565 nan 8.290 nan 0.000 0.422 284 M N 2.515 122.134 119.600 0.032 0.000 2.180 284 M HA 0.169 4.650 4.480 0.003 0.000 0.358 284 M C -0.173 176.127 176.300 -0.001 0.000 1.233 284 M CA -0.621 54.684 55.300 0.009 0.000 1.114 284 M CB 0.977 33.584 32.600 0.010 0.000 1.594 284 M HN 0.289 nan 8.290 nan 0.000 0.467 285 N N 4.149 122.839 118.700 -0.016 0.000 2.401 285 N HA 0.351 5.093 4.740 0.003 0.000 0.255 285 N C -0.993 174.458 175.510 -0.099 0.000 1.110 285 N CA 0.189 53.221 53.050 -0.030 0.000 0.949 285 N CB 0.704 39.183 38.487 -0.014 0.000 1.110 285 N HN 0.452 nan 8.380 nan 0.000 0.490 286 I N 1.062 121.529 120.570 -0.171 0.000 2.608 286 I HA 0.505 4.676 4.170 0.003 0.000 0.295 286 I C -0.019 175.827 176.117 -0.452 0.000 1.049 286 I CA -1.089 59.967 61.300 -0.407 0.000 1.063 286 I CB 1.626 39.212 38.000 -0.690 0.000 1.248 286 I HN 0.298 nan 8.210 nan 0.000 0.424 287 A N 6.312 128.857 122.820 -0.457 0.000 2.342 287 A HA 0.705 5.027 4.320 0.003 0.000 0.323 287 A C -1.367 175.972 177.584 -0.409 0.000 1.125 287 A CA -0.605 51.262 52.037 -0.284 0.000 0.785 287 A CB 1.072 19.983 19.000 -0.148 0.000 1.221 287 A HN 0.680 nan 8.150 nan 0.000 0.463 288 W N 1.817 123.044 121.300 -0.121 0.000 2.478 288 W HA 0.465 5.129 4.660 0.007 0.000 0.318 288 W C -0.152 176.200 176.519 -0.278 0.000 1.062 288 W CA -0.514 56.673 57.345 -0.264 0.000 1.210 288 W CB 1.492 30.811 29.460 -0.235 0.000 1.325 288 W HN 0.641 nan 8.180 nan 0.000 0.496 289 R N 3.122 123.525 120.500 -0.162 0.000 2.320 289 R HA 0.375 4.716 4.340 0.003 0.000 0.319 289 R C -0.992 175.276 176.300 -0.053 0.000 0.969 289 R CA -0.655 55.467 56.100 0.036 0.000 0.857 289 R CB 1.032 31.475 30.300 0.237 0.000 1.160 289 R HN 0.221 nan 8.270 nan 0.000 0.491 290 F N 2.615 122.680 119.950 0.191 0.000 2.399 290 F HA 0.357 4.886 4.527 0.003 0.000 0.334 290 F C 0.129 176.096 175.800 0.278 0.000 1.097 290 F CA -1.011 57.071 58.000 0.136 0.000 1.076 290 F CB 1.139 40.152 39.000 0.021 0.000 1.162 290 F HN 0.189 nan 8.300 nan 0.000 0.495 291 L N 5.187 126.702 121.223 0.486 0.000 2.353 291 L HA 0.506 4.848 4.340 0.003 0.000 0.270 291 L C -1.164 176.006 176.870 0.501 0.000 1.003 291 L CA -0.375 54.764 54.840 0.499 0.000 0.862 291 L CB 0.629 43.019 42.059 0.550 0.000 1.221 291 L HN 0.453 nan 8.230 nan 0.000 0.430 292 L N 4.222 125.660 121.223 0.358 0.000 2.325 292 L HA 0.532 4.873 4.340 0.003 0.000 0.279 292 L C 0.215 177.039 176.870 -0.077 0.000 1.054 292 L CA -0.934 54.008 54.840 0.170 0.000 0.804 292 L CB 1.228 43.314 42.059 0.044 0.000 1.200 292 L HN 0.673 nan 8.230 nan 0.000 0.436 293 N N 2.846 121.321 118.700 -0.376 0.000 2.347 293 N HA 0.230 4.971 4.740 0.003 0.000 0.253 293 N C -2.211 172.900 175.510 -0.665 0.000 1.274 293 N CA -1.908 50.418 53.050 -1.206 0.000 0.941 293 N CB -0.145 37.876 38.487 -0.777 0.000 1.200 293 N HN 0.176 nan 8.380 nan 0.000 0.514 294 P HA -0.124 nan 4.420 nan 0.000 0.217 294 P C 0.220 177.409 177.300 -0.184 0.000 1.148 294 P CA 1.615 64.536 63.100 -0.298 0.000 0.828 294 P CB 0.130 31.698 31.700 -0.220 0.000 0.783 295 E N -1.932 118.165 120.200 -0.170 0.000 2.502 295 E HA 0.233 4.585 4.350 0.003 0.000 0.194 295 E C 1.409 177.958 176.600 -0.085 0.000 1.062 295 E CA 0.686 57.027 56.400 -0.098 0.000 0.867 295 E CB -0.822 28.839 29.700 -0.065 0.000 0.888 295 E HN 0.180 nan 8.360 nan 0.000 0.510 296 G N 0.534 109.267 108.800 -0.113 0.000 2.141 296 G HA2 -0.256 3.705 3.960 0.003 0.000 0.242 296 G HA3 -0.256 3.705 3.960 0.003 0.000 0.242 296 G C 0.083 174.947 174.900 -0.060 0.000 0.982 296 G CA -0.191 44.857 45.100 -0.086 0.000 0.662 296 G HN 0.019 nan 8.290 nan 0.000 0.527 297 K N 0.435 120.808 120.400 -0.044 0.000 2.270 297 K HA 0.422 4.744 4.320 0.003 0.000 0.276 297 K C 1.039 177.672 176.600 0.054 0.000 1.023 297 K CA -0.628 55.667 56.287 0.013 0.000 0.955 297 K CB 0.849 33.385 32.500 0.060 0.000 0.975 297 K HN 0.348 nan 8.250 nan 0.000 0.471 298 I N 4.024 124.596 120.570 0.003 0.000 2.494 298 I HA -0.063 4.109 4.170 0.003 0.000 0.289 298 I C 1.248 177.500 176.117 0.224 0.000 1.106 298 I CA 0.040 61.344 61.300 0.006 0.000 1.369 298 I CB -0.014 37.714 38.000 -0.453 0.000 1.410 298 I HN 0.548 nan 8.210 nan 0.000 0.523 299 F N 8.168 128.258 119.950 0.234 0.000 2.387 299 F HA 0.218 4.746 4.527 0.002 0.000 0.294 299 F C 0.112 176.154 175.800 0.404 0.000 1.093 299 F CA 0.204 58.404 58.000 0.333 0.000 1.420 299 F CB 0.423 39.687 39.000 0.441 0.000 1.086 299 F HN 0.278 nan 8.300 nan 0.000 0.531 300 F N 0.439 120.490 119.950 0.168 0.000 2.622 300 F HA 0.508 5.035 4.527 0.001 0.000 0.318 300 F C -2.054 173.792 175.800 0.076 0.000 1.135 300 F CA -1.348 56.680 58.000 0.047 0.000 1.015 300 F CB 1.186 40.194 39.000 0.015 0.000 1.275 300 F HN -0.323 nan 8.300 nan 0.000 0.457 301 V N 5.928 125.400 119.914 -0.736 0.000 2.577 301 V HA 0.918 5.039 4.120 0.003 0.000 0.303 301 V C -1.239 174.268 176.094 -0.978 0.000 1.042 301 V CA -0.066 61.767 62.300 -0.778 0.000 0.872 301 V CB 1.423 32.908 31.823 -0.563 0.000 0.998 301 V HN 1.190 nan 8.190 nan 0.000 0.423 302 A N 7.041 129.381 122.820 -0.799 0.000 2.330 302 A HA 0.899 5.220 4.320 0.003 0.000 0.327 302 A C -1.035 176.340 177.584 -0.348 0.000 1.155 302 A CA -0.520 51.221 52.037 -0.494 0.000 0.803 302 A CB 1.077 19.976 19.000 -0.169 0.000 1.208 302 A HN 0.773 nan 8.150 nan 0.000 0.477 303 I N 2.727 123.110 120.570 -0.311 0.000 2.354 303 I HA 0.297 4.468 4.170 0.003 0.000 0.286 303 I C -0.902 174.988 176.117 -0.378 0.000 1.007 303 I CA -0.046 61.023 61.300 -0.386 0.000 1.167 303 I CB 1.647 39.470 38.000 -0.294 0.000 1.320 303 I HN 0.440 nan 8.210 nan 0.000 0.458 304 D N 6.031 126.189 120.400 -0.403 0.000 2.217 304 D HA 0.325 4.967 4.640 0.003 0.000 0.243 304 D C -0.501 175.585 176.300 -0.356 0.000 1.054 304 D CA -0.522 53.250 54.000 -0.380 0.000 0.838 304 D CB 2.487 43.130 40.800 -0.262 0.000 1.162 304 D HN 0.184 nan 8.370 nan 0.000 0.472 305 L N 2.874 123.881 121.223 -0.360 0.000 2.315 305 L HA 0.233 4.575 4.340 0.003 0.000 0.283 305 L C -0.600 176.227 176.870 -0.072 0.000 1.089 305 L CA -0.108 54.638 54.840 -0.157 0.000 0.833 305 L CB 0.112 42.186 42.059 0.024 0.000 1.170 305 L HN 0.263 nan 8.230 nan 0.000 0.442 306 L N 4.980 126.165 121.223 -0.062 0.000 2.436 306 L HA 0.309 4.651 4.340 0.003 0.000 0.265 306 L C 1.579 178.460 176.870 0.018 0.000 1.168 306 L CA 0.020 54.843 54.840 -0.028 0.000 0.815 306 L CB 1.004 43.038 42.059 -0.041 0.000 1.109 306 L HN 0.853 nan 8.230 nan 0.000 0.462 307 A N 1.683 124.519 122.820 0.027 0.000 1.930 307 A HA 0.020 4.342 4.320 0.003 0.000 0.217 307 A C 0.932 178.528 177.584 0.020 0.000 1.175 307 A CA 1.121 53.179 52.037 0.035 0.000 0.627 307 A CB -0.010 19.011 19.000 0.034 0.000 0.815 307 A HN 0.664 nan 8.150 nan 0.000 0.443 308 S N -2.752 112.956 115.700 0.013 0.000 2.625 308 S HA 0.487 4.959 4.470 0.003 0.000 0.271 308 S C -2.579 172.026 174.600 0.007 0.000 1.161 308 S CA -0.706 57.499 58.200 0.009 0.000 0.820 308 S CB 1.656 64.862 63.200 0.010 0.000 1.137 308 S HN -0.055 nan 8.310 nan 0.000 0.470 309 P HA -0.015 nan 4.420 nan 0.000 0.228 309 P C 0.758 178.065 177.300 0.012 0.000 1.151 309 P CA 0.830 63.937 63.100 0.011 0.000 0.770 309 P CB 0.138 31.845 31.700 0.011 0.000 0.786 310 K N -0.218 120.189 120.400 0.011 0.000 2.504 310 K HA -0.040 4.282 4.320 0.003 0.000 0.195 310 K C 1.127 177.734 176.600 0.013 0.000 1.036 310 K CA 0.801 57.096 56.287 0.013 0.000 0.984 310 K CB -0.156 32.351 32.500 0.012 0.000 0.788 310 K HN 0.298 nan 8.250 nan 0.000 0.488 311 E N 0.421 120.627 120.200 0.010 0.000 2.481 311 E HA 0.102 4.454 4.350 0.003 0.000 0.198 311 E C -0.018 176.586 176.600 0.007 0.000 1.027 311 E CA -0.326 56.079 56.400 0.007 0.000 0.900 311 E CB -0.017 29.683 29.700 0.001 0.000 0.993 311 E HN -0.008 nan 8.360 nan 0.000 0.482 312 L N 0.000 121.231 121.223 0.013 0.000 2.949 312 L HA 0.000 4.342 4.340 0.003 0.000 0.249 312 L CA 0.000 54.853 54.840 0.022 0.000 0.813 312 L CB 0.000 42.074 42.059 0.024 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502