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 1j8h_1_E DATA FIRST_RESID 2 DATA SEQUENCE VKVTQSSRYL VKRTGEKVFL EcVQDMDHEN MFWYRQDPGL GLRLIYFSYD DATA SEQUENCE VKMKEKGDIP EGXYSVSREK KERFSLILES ASTNQTSMYL cASSSTGLPX DATA SEQUENCE XXYGYTFGSG TRLTVVEDLN KVFPPEVAVF EPSEAEISHT QKATLVcLAT DATA SEQUENCE GFFPDHVELS WWVNGKEVHS GVSTDPQPLK EQPALNDSRY SLSSRLRVSA DATA SEQUENCE TFWQNPRNHF RcQVQFYGLS ENDEWTQDRA KPVTQIVSAE AWGRA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.076 176.094 -0.030 0.000 1.182 2 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 2 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 3 K N 1.819 122.197 120.400 -0.037 0.000 2.422 3 K HA 0.859 5.179 4.320 0.000 0.000 0.251 3 K C -1.501 175.087 176.600 -0.020 0.000 0.933 3 K CA -0.638 55.639 56.287 -0.016 0.000 0.798 3 K CB 2.860 35.355 32.500 -0.008 0.000 1.238 3 K HN 0.250 nan 8.250 nan 0.000 0.428 4 V N 2.984 122.897 119.914 -0.000 0.000 2.357 4 V HA 0.295 4.415 4.120 0.000 0.000 0.284 4 V C -0.093 176.007 176.094 0.010 0.000 1.018 4 V CA -0.655 61.643 62.300 -0.003 0.000 0.841 4 V CB 1.260 33.080 31.823 -0.006 0.000 0.991 4 V HN 0.899 nan 8.190 nan 0.000 0.437 5 T N 3.371 117.933 114.554 0.014 0.000 2.797 5 T HA 0.594 4.944 4.350 0.000 0.000 0.279 5 T C -0.563 174.166 174.700 0.048 0.000 0.991 5 T CA -0.606 61.511 62.100 0.029 0.000 0.979 5 T CB 1.408 70.292 68.868 0.028 0.000 0.943 5 T HN 0.637 nan 8.240 nan 0.000 0.444 6 Q N 2.514 122.351 119.800 0.063 0.000 2.256 6 Q HA 0.366 4.706 4.340 0.000 0.000 0.257 6 Q C 1.487 177.544 176.000 0.095 0.000 0.936 6 Q CA -0.731 55.138 55.803 0.110 0.000 0.903 6 Q CB 1.955 30.779 28.738 0.143 0.000 1.263 6 Q HN 1.014 nan 8.270 nan 0.000 0.440 7 S N 1.582 117.349 115.700 0.112 0.000 2.427 7 S HA -0.200 4.270 4.470 0.000 0.000 0.231 7 S C 0.844 175.482 174.600 0.064 0.000 1.045 7 S CA 1.438 59.688 58.200 0.082 0.000 1.154 7 S CB -0.380 62.871 63.200 0.084 0.000 1.093 7 S HN 0.631 nan 8.310 nan 0.000 0.422 8 S N -0.031 115.705 115.700 0.061 0.000 2.568 8 S HA 0.651 5.121 4.470 0.000 0.000 0.302 8 S C 0.305 174.896 174.600 -0.015 0.000 1.082 8 S CA -1.119 57.105 58.200 0.040 0.000 1.009 8 S CB 2.169 65.400 63.200 0.051 0.000 1.069 8 S HN 0.396 nan 8.310 nan 0.000 0.500 9 R N -0.521 119.946 120.500 -0.056 0.000 2.140 9 R HA 0.238 4.578 4.340 0.000 0.000 0.213 9 R C -0.599 175.358 176.300 -0.572 0.000 1.059 9 R CA 0.881 56.821 56.100 -0.267 0.000 1.000 9 R CB 0.117 30.293 30.300 -0.205 0.000 0.910 9 R HN 0.659 nan 8.270 nan 0.000 0.455 10 Y N -0.644 119.508 120.300 -0.247 0.000 2.562 10 Y HA 0.548 5.098 4.550 0.000 0.000 0.345 10 Y C -0.652 175.210 175.900 -0.062 0.000 1.045 10 Y CA -0.962 56.975 58.100 -0.271 0.000 1.028 10 Y CB 1.996 40.168 38.460 -0.479 0.000 1.297 10 Y HN -0.238 nan 8.280 nan 0.000 0.463 11 L N 2.173 123.505 121.223 0.181 0.000 2.505 11 L HA 0.678 5.018 4.340 0.000 0.000 0.259 11 L C -1.607 175.408 176.870 0.241 0.000 0.952 11 L CA -1.046 53.899 54.840 0.175 0.000 0.840 11 L CB 2.494 44.610 42.059 0.096 0.000 1.358 11 L HN 0.321 nan 8.230 nan 0.000 0.409 12 V N 2.565 122.572 119.914 0.155 0.000 2.540 12 V HA 0.652 4.772 4.120 0.000 0.000 0.302 12 V C -0.444 175.699 176.094 0.082 0.000 1.035 12 V CA -0.729 61.631 62.300 0.100 0.000 0.873 12 V CB 1.969 33.809 31.823 0.028 0.000 0.992 12 V HN 0.583 nan 8.190 nan 0.000 0.428 13 K N 2.933 123.378 120.400 0.076 0.000 2.512 13 K HA 0.561 4.881 4.320 0.000 0.000 0.263 13 K C -0.839 175.802 176.600 0.067 0.000 0.966 13 K CA -0.939 55.387 56.287 0.064 0.000 0.851 13 K CB 3.138 35.663 32.500 0.042 0.000 1.395 13 K HN 0.656 nan 8.250 nan 0.000 0.440 14 R N 0.486 121.023 120.500 0.061 0.000 2.457 14 R HA 0.299 4.639 4.340 0.000 0.000 0.284 14 R C -0.358 175.965 176.300 0.038 0.000 1.024 14 R CA -0.188 55.949 56.100 0.061 0.000 1.025 14 R CB 0.773 31.110 30.300 0.062 0.000 1.063 14 R HN 0.576 nan 8.270 nan 0.000 0.493 15 T N 1.627 116.204 114.554 0.039 0.000 2.856 15 T HA 0.106 4.456 4.350 0.000 0.000 0.329 15 T C 1.244 175.946 174.700 0.004 0.000 1.094 15 T CA 0.911 63.022 62.100 0.019 0.000 1.112 15 T CB 0.442 69.325 68.868 0.024 0.000 1.009 15 T HN 0.886 nan 8.240 nan 0.000 0.550 16 G N 0.830 109.621 108.800 -0.014 0.000 2.353 16 G HA2 -0.307 3.653 3.960 0.000 0.000 0.258 16 G HA3 -0.307 3.653 3.960 0.000 0.000 0.258 16 G C 0.141 175.026 174.900 -0.026 0.000 1.013 16 G CA 0.718 45.806 45.100 -0.021 0.000 0.622 16 G HN 0.852 nan 8.290 nan 0.000 0.535 17 E N 0.759 120.948 120.200 -0.018 0.000 2.408 17 E HA 0.527 4.877 4.350 0.000 0.000 0.259 17 E C 0.468 177.038 176.600 -0.049 0.000 1.110 17 E CA -0.180 56.212 56.400 -0.015 0.000 0.929 17 E CB 0.392 30.096 29.700 0.006 0.000 0.971 17 E HN 0.361 nan 8.360 nan 0.000 0.438 18 K N 2.421 122.797 120.400 -0.040 0.000 2.253 18 K HA 0.352 4.672 4.320 0.000 0.000 0.277 18 K C -1.495 175.051 176.600 -0.091 0.000 1.053 18 K CA -0.651 55.575 56.287 -0.102 0.000 0.892 18 K CB 0.699 33.163 32.500 -0.060 0.000 1.102 18 K HN 0.279 nan 8.250 nan 0.000 0.469 19 V N 5.326 125.115 119.914 -0.207 0.000 2.581 19 V HA 0.474 4.594 4.120 0.000 0.000 0.303 19 V C -0.804 175.094 176.094 -0.327 0.000 1.041 19 V CA -0.774 61.434 62.300 -0.154 0.000 0.907 19 V CB 1.161 32.895 31.823 -0.149 0.000 0.994 19 V HN 0.598 nan 8.190 nan 0.000 0.442 20 F N 4.302 124.165 119.950 -0.145 0.000 2.449 20 F HA 0.645 5.173 4.527 0.000 0.000 0.342 20 F C -0.401 175.288 175.800 -0.185 0.000 1.127 20 F CA -0.602 57.298 58.000 -0.167 0.000 0.975 20 F CB 1.665 40.601 39.000 -0.106 0.000 1.146 20 F HN 0.189 nan 8.300 nan 0.000 0.444 21 L N 4.328 125.462 121.223 -0.148 0.000 2.305 21 L HA 0.438 4.778 4.340 0.000 0.000 0.284 21 L C -0.116 176.759 176.870 0.007 0.000 1.013 21 L CA -0.533 54.201 54.840 -0.177 0.000 0.819 21 L CB 1.034 42.763 42.059 -0.550 0.000 1.227 21 L HN 0.425 nan 8.230 nan 0.000 0.417 22 E N 1.495 121.791 120.200 0.161 0.000 2.248 22 E HA 0.452 4.802 4.350 0.000 0.000 0.272 22 E C -0.959 175.865 176.600 0.373 0.000 1.008 22 E CA -0.298 56.249 56.400 0.245 0.000 0.856 22 E CB 2.249 32.036 29.700 0.145 0.000 1.120 22 E HN 0.541 nan 8.360 nan 0.000 0.397 23 c N 2.294 121.092 118.600 0.329 0.000 2.642 23 c HA 0.608 5.178 4.570 0.000 0.000 0.344 23 c C -1.214 172.960 174.090 0.139 0.000 1.110 23 c CA -0.314 56.135 56.329 0.199 0.000 1.298 23 c CB 0.229 42.772 42.510 0.056 0.000 1.827 23 c HN 0.438 nan 8.230 nan 0.000 0.467 24 V N 6.046 126.009 119.914 0.081 0.000 2.841 24 V HA 0.734 4.854 4.120 0.000 0.000 0.310 24 V C -1.081 175.027 176.094 0.024 0.000 1.090 24 V CA -0.275 62.061 62.300 0.061 0.000 0.930 24 V CB 2.219 34.076 31.823 0.056 0.000 1.014 24 V HN 0.924 nan 8.190 nan 0.000 0.425 25 Q N 1.335 121.139 119.800 0.007 0.000 2.359 25 Q HA 0.617 4.957 4.340 0.000 0.000 0.274 25 Q C -0.993 174.977 176.000 -0.050 0.000 1.074 25 Q CA -0.604 55.179 55.803 -0.034 0.000 0.810 25 Q CB 2.127 30.833 28.738 -0.053 0.000 1.342 25 Q HN 0.459 nan 8.270 nan 0.000 0.427 26 D N 1.838 122.195 120.400 -0.072 0.000 2.643 26 D HA 0.324 4.964 4.640 0.000 0.000 0.244 26 D C -0.220 176.021 176.300 -0.099 0.000 1.257 26 D CA 0.167 54.129 54.000 -0.063 0.000 0.831 26 D CB 0.225 41.002 40.800 -0.038 0.000 1.043 26 D HN 0.741 nan 8.370 nan 0.000 0.488 27 M N -0.686 118.801 119.600 -0.189 0.000 2.356 27 M HA 0.164 4.644 4.480 0.000 0.000 0.262 27 M C 0.173 176.384 176.300 -0.149 0.000 1.097 27 M CA -0.066 55.085 55.300 -0.248 0.000 0.991 27 M CB 0.398 32.650 32.600 -0.579 0.000 1.450 27 M HN -0.179 nan 8.290 nan 0.000 0.495 28 D N 1.318 121.672 120.400 -0.077 0.000 2.800 28 D HA -0.203 4.437 4.640 0.000 0.000 0.232 28 D C -0.519 175.835 176.300 0.090 0.000 1.137 28 D CA 0.646 54.648 54.000 0.004 0.000 0.718 28 D CB -1.211 39.597 40.800 0.014 0.000 1.084 28 D HN 0.578 nan 8.370 nan 0.000 0.432 29 H N -0.349 118.715 119.070 -0.010 0.000 2.683 29 H HA 0.185 4.741 4.556 0.000 0.000 0.339 29 H C 1.117 176.416 175.328 -0.049 0.000 1.081 29 H CA -0.518 55.516 56.048 -0.023 0.000 1.432 29 H CB 1.202 30.958 29.762 -0.010 0.000 1.462 29 H HN 0.119 nan 8.280 nan 0.000 0.557 30 E N 1.206 121.429 120.200 0.040 0.000 2.230 30 E HA -0.032 4.318 4.350 0.000 0.000 0.192 30 E C -0.277 176.280 176.600 -0.071 0.000 0.987 30 E CA 0.536 56.919 56.400 -0.027 0.000 0.841 30 E CB 0.224 29.891 29.700 -0.054 0.000 0.783 30 E HN 0.466 nan 8.360 nan 0.000 0.481 31 N N 0.499 119.145 118.700 -0.090 0.000 2.400 31 N HA 0.387 5.127 4.740 0.000 0.000 0.288 31 N C -0.701 174.640 175.510 -0.283 0.000 1.024 31 N CA 0.029 52.970 53.050 -0.182 0.000 0.894 31 N CB 1.287 39.709 38.487 -0.107 0.000 1.173 31 N HN -0.045 nan 8.380 nan 0.000 0.487 32 M N 1.912 121.148 119.600 -0.606 0.000 2.446 32 M HA 0.538 5.018 4.480 0.000 0.000 0.294 32 M C -1.447 174.502 176.300 -0.585 0.000 1.158 32 M CA -0.639 54.398 55.300 -0.439 0.000 0.899 32 M CB 1.805 34.198 32.600 -0.346 0.000 1.687 32 M HN 0.293 nan 8.290 nan 0.000 0.455 33 F N -0.218 119.726 119.950 -0.010 0.000 2.613 33 F HA 0.625 5.153 4.527 0.000 0.000 0.314 33 F C -1.352 174.512 175.800 0.107 0.000 1.075 33 F CA -1.103 57.002 58.000 0.175 0.000 0.945 33 F CB 1.263 40.290 39.000 0.044 0.000 1.310 33 F HN 0.528 nan 8.300 nan 0.000 0.467 34 W N 1.250 122.807 121.300 0.429 0.000 2.600 34 W HA 0.655 5.315 4.660 0.000 0.000 0.325 34 W C -1.558 175.033 176.519 0.120 0.000 1.034 34 W CA -0.455 57.047 57.345 0.262 0.000 1.226 34 W CB 1.604 31.112 29.460 0.081 0.000 1.379 34 W HN 0.311 nan 8.180 nan 0.000 0.466 35 Y N 2.026 122.628 120.300 0.503 0.000 2.570 35 Y HA 0.581 5.131 4.550 0.000 0.000 0.345 35 Y C 0.062 176.101 175.900 0.232 0.000 1.014 35 Y CA -1.593 56.690 58.100 0.305 0.000 1.063 35 Y CB 1.996 40.603 38.460 0.244 0.000 1.272 35 Y HN 0.341 nan 8.280 nan 0.000 0.477 36 R N 1.174 121.801 120.500 0.211 0.000 2.637 36 R HA 0.612 4.952 4.340 0.000 0.000 0.291 36 R C -1.407 174.874 176.300 -0.031 0.000 0.963 36 R CA -1.057 54.985 56.100 -0.095 0.000 0.901 36 R CB 2.143 32.237 30.300 -0.344 0.000 1.160 36 R HN 0.710 nan 8.270 nan 0.000 0.457 37 Q N 2.304 122.045 119.800 -0.099 0.000 2.331 37 Q HA 0.288 4.628 4.340 0.000 0.000 0.267 37 Q C -1.606 174.348 176.000 -0.077 0.000 1.006 37 Q CA -0.641 55.125 55.803 -0.062 0.000 0.818 37 Q CB 1.830 30.526 28.738 -0.069 0.000 1.276 37 Q HN 0.768 nan 8.270 nan 0.000 0.450 38 D N 4.882 125.256 120.400 -0.043 0.000 2.819 38 D HA 0.350 4.991 4.640 0.000 0.000 0.232 38 D C -2.705 173.586 176.300 -0.015 0.000 1.160 38 D CA -1.415 52.568 54.000 -0.028 0.000 0.858 38 D CB 1.890 42.682 40.800 -0.013 0.000 1.610 38 D HN 0.307 nan 8.370 nan 0.000 0.481 39 P HA 0.127 nan 4.420 nan 0.000 0.258 39 P C 0.928 178.229 177.300 0.002 0.000 1.172 39 P CA 0.760 63.857 63.100 -0.004 0.000 0.762 39 P CB 0.452 32.155 31.700 0.005 0.000 0.764 40 G N 2.526 111.325 108.800 -0.002 0.000 2.184 40 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 40 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 40 G C 0.493 175.396 174.900 0.005 0.000 0.975 40 G CA 0.224 45.326 45.100 0.002 0.000 0.642 40 G HN 0.521 nan 8.290 nan 0.000 0.536 41 L N -0.475 120.751 121.223 0.004 0.000 3.039 41 L HA 0.492 4.832 4.340 0.000 0.000 0.269 41 L C 1.926 178.802 176.870 0.011 0.000 1.169 41 L CA 0.430 55.277 54.840 0.012 0.000 0.986 41 L CB 0.306 42.377 42.059 0.019 0.000 1.377 41 L HN 0.991 nan 8.230 nan 0.000 0.575 42 G N 1.400 110.197 108.800 -0.005 0.000 2.550 42 G HA2 -0.304 3.656 3.960 0.000 0.000 0.277 42 G HA3 -0.304 3.656 3.960 0.000 0.000 0.277 42 G C -0.612 174.286 174.900 -0.002 0.000 1.190 42 G CA -0.296 44.795 45.100 -0.015 0.000 0.971 42 G HN -0.034 nan 8.290 nan 0.000 0.559 43 L N 1.297 122.527 121.223 0.012 0.000 2.280 43 L HA 0.640 4.980 4.340 0.000 0.000 0.287 43 L C 0.764 177.766 176.870 0.220 0.000 1.023 43 L CA -0.083 54.802 54.840 0.076 0.000 0.819 43 L CB 1.651 43.675 42.059 -0.059 0.000 1.212 43 L HN 0.561 nan 8.230 nan 0.000 0.420 44 R N 2.927 123.579 120.500 0.253 0.000 2.445 44 R HA 0.505 4.845 4.340 0.000 0.000 0.308 44 R C -0.934 175.506 176.300 0.234 0.000 0.961 44 R CA -1.166 55.067 56.100 0.221 0.000 0.862 44 R CB 1.821 32.186 30.300 0.108 0.000 1.144 44 R HN 0.320 nan 8.270 nan 0.000 0.447 45 L N 4.815 126.094 121.223 0.093 0.000 2.456 45 L HA 0.128 4.468 4.340 0.000 0.000 0.277 45 L C 0.576 177.392 176.870 -0.090 0.000 1.124 45 L CA 0.692 55.375 54.840 -0.263 0.000 0.880 45 L CB 0.243 42.148 42.059 -0.256 0.000 1.192 45 L HN 0.739 nan 8.230 nan 0.000 0.463 46 I N 4.751 125.286 120.570 -0.059 0.000 2.296 46 I HA 0.000 4.170 4.170 0.000 0.000 0.242 46 I C -0.197 175.937 176.117 0.030 0.000 1.087 46 I CA 0.597 61.866 61.300 -0.052 0.000 1.393 46 I CB 0.015 37.914 38.000 -0.170 0.000 1.093 46 I HN 0.470 nan 8.210 nan 0.000 0.421 47 Y N -0.984 119.391 120.300 0.126 0.000 2.624 47 Y HA 0.443 4.993 4.550 0.000 0.000 0.334 47 Y C -0.912 175.260 175.900 0.454 0.000 1.155 47 Y CA -1.301 56.925 58.100 0.210 0.000 1.046 47 Y CB 2.195 40.741 38.460 0.143 0.000 1.316 47 Y HN -0.003 nan 8.280 nan 0.000 0.457 48 F N -0.484 119.661 119.950 0.325 0.000 2.662 48 F HA 0.860 5.387 4.527 0.000 0.000 0.312 48 F C -1.001 174.612 175.800 -0.311 0.000 1.113 48 F CA -1.095 56.898 58.000 -0.011 0.000 0.951 48 F CB 1.950 40.839 39.000 -0.185 0.000 1.344 48 F HN 0.296 nan 8.300 nan 0.000 0.462 49 S N 0.380 115.710 115.700 -0.617 0.000 2.546 49 S HA 0.471 4.941 4.470 0.000 0.000 0.272 49 S C -1.367 173.007 174.600 -0.377 0.000 1.140 49 S CA -0.471 57.343 58.200 -0.643 0.000 0.920 49 S CB 0.988 63.643 63.200 -0.908 0.000 1.083 49 S HN 0.841 nan 8.310 nan 0.000 0.476 50 Y N 1.821 121.968 120.300 -0.255 0.000 2.481 50 Y HA 0.342 4.892 4.550 0.000 0.000 0.247 50 Y C 0.513 176.322 175.900 -0.151 0.000 1.151 50 Y CA -0.677 57.315 58.100 -0.180 0.000 1.238 50 Y CB 0.830 39.252 38.460 -0.063 0.000 1.179 50 Y HN 0.653 nan 8.280 nan 0.000 0.524 51 D N -1.551 118.835 120.400 -0.024 0.000 2.755 51 D HA 0.113 4.753 4.640 0.000 0.000 0.277 51 D C -1.155 175.108 176.300 -0.061 0.000 1.261 51 D CA -0.385 53.595 54.000 -0.033 0.000 0.759 51 D CB 1.703 42.502 40.800 -0.001 0.000 1.279 51 D HN -0.275 nan 8.370 nan 0.000 0.420 52 V N 2.609 122.501 119.914 -0.036 0.000 2.788 52 V HA 0.102 4.222 4.120 0.000 0.000 0.307 52 V C 0.998 177.080 176.094 -0.021 0.000 1.069 52 V CA 0.684 62.969 62.300 -0.024 0.000 1.173 52 V CB 0.735 32.553 31.823 -0.008 0.000 0.925 52 V HN 0.807 nan 8.190 nan 0.000 0.492 53 K N 1.001 121.395 120.400 -0.010 0.000 3.529 53 K HA -0.216 4.104 4.320 0.000 0.000 0.313 53 K C 0.110 176.697 176.600 -0.022 0.000 1.316 53 K CA 1.405 57.689 56.287 -0.005 0.000 0.988 53 K CB -1.003 31.496 32.500 -0.003 0.000 1.252 53 K HN 0.638 nan 8.250 nan 0.000 0.438 54 M N 1.213 120.782 119.600 -0.052 0.000 2.144 54 M HA 0.198 4.678 4.480 0.000 0.000 0.356 54 M C -0.945 175.284 176.300 -0.117 0.000 1.217 54 M CA 0.036 55.284 55.300 -0.085 0.000 1.087 54 M CB 0.705 33.247 32.600 -0.098 0.000 1.609 54 M HN 0.004 nan 8.290 nan 0.000 0.467 55 K N 3.597 123.937 120.400 -0.101 0.000 2.443 55 K HA 0.453 4.773 4.320 0.000 0.000 0.252 55 K C -1.278 175.230 176.600 -0.154 0.000 0.933 55 K CA -0.834 55.422 56.287 -0.052 0.000 0.792 55 K CB 2.224 34.749 32.500 0.041 0.000 1.185 55 K HN 0.499 nan 8.250 nan 0.000 0.425 56 E N 2.573 122.572 120.200 -0.335 0.000 2.241 56 E HA 0.191 4.541 4.350 0.000 0.000 0.263 56 E C -1.077 175.150 176.600 -0.622 0.000 0.882 56 E CA -0.672 55.335 56.400 -0.655 0.000 0.769 56 E CB 2.008 30.815 29.700 -1.489 0.000 1.185 56 E HN 0.354 nan 8.360 nan 0.000 0.415 57 K N 1.209 121.313 120.400 -0.493 0.000 2.451 57 K HA 0.205 4.525 4.320 0.000 0.000 0.280 57 K C 0.769 177.161 176.600 -0.346 0.000 1.020 57 K CA 0.122 55.969 56.287 -0.733 0.000 1.008 57 K CB 0.789 33.018 32.500 -0.452 0.000 0.917 57 K HN 0.559 nan 8.250 nan 0.000 0.478 58 G N 1.595 110.209 108.800 -0.309 0.000 2.666 58 G HA2 -0.043 3.917 3.960 0.000 0.000 0.207 58 G HA3 -0.043 3.917 3.960 0.000 0.000 0.207 58 G C 0.250 175.134 174.900 -0.025 0.000 1.481 58 G CA -0.232 44.889 45.100 0.035 0.000 1.071 58 G HN 0.594 nan 8.290 nan 0.000 0.572 59 D N -0.295 120.105 120.400 -0.001 0.000 2.305 59 D HA 0.011 4.651 4.640 0.000 0.000 0.206 59 D C 1.169 177.469 176.300 0.000 0.000 0.974 59 D CA 0.713 54.717 54.000 0.007 0.000 0.871 59 D CB 0.462 41.280 40.800 0.031 0.000 0.947 59 D HN 0.395 nan 8.370 nan 0.000 0.516 60 I N -2.503 118.060 120.570 -0.011 0.000 2.926 60 I HA 0.302 4.472 4.170 0.000 0.000 0.295 60 I C -2.515 173.630 176.117 0.046 0.000 1.463 60 I CA -1.804 59.516 61.300 0.032 0.000 0.892 60 I CB 1.882 39.922 38.000 0.067 0.000 1.874 60 I HN -0.366 nan 8.210 nan 0.000 0.620 61 P HA 0.025 nan 4.420 nan 0.000 0.224 61 P C 0.162 177.641 177.300 0.298 0.000 1.157 61 P CA 0.802 63.929 63.100 0.046 0.000 0.799 61 P CB 0.137 31.685 31.700 -0.253 0.000 0.809 62 E N 0.845 121.165 120.200 0.199 0.000 2.652 62 E HA 0.337 4.687 4.350 0.000 0.000 0.255 62 E C 1.265 177.962 176.600 0.162 0.000 0.952 62 E CA 1.351 57.846 56.400 0.159 0.000 0.947 62 E CB -0.945 28.813 29.700 0.097 0.000 0.912 62 E HN 0.343 nan 8.360 nan 0.000 0.489 66 S N 0.128 115.748 115.700 -0.134 0.000 2.567 66 S HA 0.869 5.339 4.470 0.000 0.000 0.270 66 S C -1.732 172.508 174.600 -0.600 0.000 1.152 66 S CA -0.114 57.824 58.200 -0.437 0.000 0.835 66 S CB 1.109 64.159 63.200 -0.250 0.000 1.115 66 S HN 1.317 nan 8.310 nan 0.000 0.459 67 V N 0.058 119.563 119.914 -0.682 0.000 3.119 67 V HA 1.055 5.175 4.120 0.000 0.000 0.311 67 V C -0.426 175.544 176.094 -0.207 0.000 1.259 67 V CA -0.377 61.630 62.300 -0.489 0.000 1.067 67 V CB 1.236 32.735 31.823 -0.540 0.000 1.123 67 V HN 1.244 nan 8.190 nan 0.000 0.463 68 S N 0.370 116.037 115.700 -0.055 0.000 2.592 68 S HA 0.705 5.176 4.470 0.000 0.000 0.275 68 S C -1.085 173.660 174.600 0.242 0.000 1.169 68 S CA -0.624 57.622 58.200 0.076 0.000 0.958 68 S CB 1.755 64.989 63.200 0.056 0.000 1.095 68 S HN 1.230 nan 8.310 nan 0.000 0.471 69 R N 3.244 123.873 120.500 0.215 0.000 2.639 69 R HA 0.446 4.787 4.340 0.000 0.000 0.273 69 R C 0.348 176.702 176.300 0.091 0.000 1.732 69 R CA -0.181 56.041 56.100 0.203 0.000 1.586 69 R CB 0.187 30.553 30.300 0.110 0.000 1.263 69 R HN 0.814 nan 8.270 nan 0.000 0.615 70 E N 1.073 121.324 120.200 0.084 0.000 2.140 70 E HA 0.071 4.421 4.350 0.000 0.000 0.191 70 E C -0.158 176.464 176.600 0.037 0.000 0.973 70 E CA 0.702 57.131 56.400 0.049 0.000 0.829 70 E CB 0.447 30.173 29.700 0.043 0.000 0.781 70 E HN 0.236 nan 8.360 nan 0.000 0.466 71 K N 0.724 121.152 120.400 0.047 0.000 2.259 71 K HA 0.232 4.552 4.320 0.000 0.000 0.249 71 K C 0.299 176.919 176.600 0.033 0.000 0.942 71 K CA -0.348 55.959 56.287 0.033 0.000 0.816 71 K CB 2.086 34.606 32.500 0.033 0.000 1.155 71 K HN -0.180 nan 8.250 nan 0.000 0.428 72 K N 1.853 122.263 120.400 0.016 0.000 2.103 72 K HA -0.218 4.102 4.320 0.000 0.000 0.207 72 K C 1.338 177.947 176.600 0.015 0.000 1.048 72 K CA 2.136 58.426 56.287 0.005 0.000 0.930 72 K CB 0.229 32.730 32.500 0.002 0.000 0.716 72 K HN 0.605 nan 8.250 nan 0.000 0.444 73 E N -0.034 120.180 120.200 0.023 0.000 2.204 73 E HA -0.155 4.195 4.350 0.000 0.000 0.194 73 E C 0.837 177.472 176.600 0.058 0.000 0.989 73 E CA 0.594 57.011 56.400 0.027 0.000 0.824 73 E CB -0.016 29.696 29.700 0.019 0.000 0.756 73 E HN 0.066 nan 8.360 nan 0.000 0.477 74 R N 0.106 120.658 120.500 0.088 0.000 2.562 74 R HA 0.369 4.709 4.340 0.000 0.000 0.298 74 R C -1.783 174.675 176.300 0.264 0.000 0.961 74 R CA -0.773 55.416 56.100 0.148 0.000 0.881 74 R CB 1.058 31.429 30.300 0.118 0.000 1.159 74 R HN 0.076 nan 8.270 nan 0.000 0.450 75 F N 2.839 122.851 119.950 0.103 0.000 2.610 75 F HA 0.401 4.928 4.527 0.000 0.000 0.355 75 F C -1.268 174.749 175.800 0.362 0.000 1.140 75 F CA -0.678 57.419 58.000 0.162 0.000 1.037 75 F CB 1.742 40.793 39.000 0.086 0.000 1.287 75 F HN 0.372 nan 8.300 nan 0.000 0.457 76 S N 6.001 121.786 115.700 0.142 0.000 2.499 76 S HA 0.583 5.053 4.470 0.000 0.000 0.279 76 S C -0.857 173.569 174.600 -0.291 0.000 1.219 76 S CA -0.500 57.725 58.200 0.041 0.000 1.062 76 S CB 1.463 64.727 63.200 0.107 0.000 0.978 76 S HN 0.591 nan 8.310 nan 0.000 0.489 77 L N 4.691 125.610 121.223 -0.508 0.000 2.309 77 L HA 0.657 4.997 4.340 0.000 0.000 0.282 77 L C -1.139 175.372 176.870 -0.598 0.000 1.036 77 L CA -0.167 54.146 54.840 -0.878 0.000 0.806 77 L CB 0.514 41.524 42.059 -1.748 0.000 1.220 77 L HN 0.612 nan 8.230 nan 0.000 0.429 78 I N 5.589 125.848 120.570 -0.519 0.000 2.498 78 I HA 0.326 4.496 4.170 0.000 0.000 0.290 78 I C -1.253 174.613 176.117 -0.419 0.000 1.032 78 I CA -0.755 60.202 61.300 -0.570 0.000 1.073 78 I CB 1.932 39.557 38.000 -0.625 0.000 1.251 78 I HN 0.364 nan 8.210 nan 0.000 0.426 79 L N 6.148 127.098 121.223 -0.456 0.000 2.277 79 L HA 0.333 4.673 4.340 0.000 0.000 0.284 79 L C 1.299 177.963 176.870 -0.343 0.000 1.028 79 L CA -0.006 54.607 54.840 -0.379 0.000 0.835 79 L CB 0.788 42.636 42.059 -0.352 0.000 1.215 79 L HN 0.512 nan 8.230 nan 0.000 0.425 80 E N 0.802 120.832 120.200 -0.283 0.000 2.017 80 E HA -0.109 4.241 4.350 0.000 0.000 0.193 80 E C 0.367 176.869 176.600 -0.162 0.000 0.997 80 E CA 1.019 57.291 56.400 -0.213 0.000 0.804 80 E CB 0.302 29.908 29.700 -0.157 0.000 0.757 80 E HN 0.411 nan 8.360 nan 0.000 0.448 81 S N -0.182 115.427 115.700 -0.152 0.000 2.395 81 S HA 0.491 4.962 4.470 0.000 0.000 0.207 81 S C -0.743 173.785 174.600 -0.121 0.000 1.454 81 S CA -0.220 57.914 58.200 -0.109 0.000 1.211 81 S CB 0.338 63.491 63.200 -0.080 0.000 1.093 81 S HN 0.281 nan 8.310 nan 0.000 0.472 82 A N 3.377 126.125 122.820 -0.121 0.000 2.584 82 A HA 0.458 4.778 4.320 0.000 0.000 0.239 82 A C 0.695 178.240 177.584 -0.065 0.000 1.043 82 A CA 0.379 52.350 52.037 -0.109 0.000 0.756 82 A CB -0.171 18.783 19.000 -0.076 0.000 0.963 82 A HN 1.169 nan 8.150 nan 0.000 0.511 83 S N 0.815 116.478 115.700 -0.063 0.000 2.600 83 S HA 0.569 5.039 4.470 0.000 0.000 0.300 83 S C 1.043 175.653 174.600 0.016 0.000 1.087 83 S CA 0.027 58.213 58.200 -0.023 0.000 0.965 83 S CB 1.274 64.453 63.200 -0.035 0.000 1.089 83 S HN 1.359 nan 8.310 nan 0.000 0.496 84 T N -0.317 114.262 114.554 0.041 0.000 2.803 84 T HA -0.205 4.145 4.350 0.000 0.000 0.269 84 T C 1.300 176.047 174.700 0.079 0.000 1.052 84 T CA 1.699 63.843 62.100 0.072 0.000 1.136 84 T CB -1.092 67.826 68.868 0.083 0.000 0.864 84 T HN 0.769 nan 8.240 nan 0.000 0.467 85 N N 1.282 120.019 118.700 0.062 0.000 2.571 85 N HA -0.058 4.682 4.740 0.000 0.000 0.189 85 N C 1.376 176.944 175.510 0.096 0.000 1.154 85 N CA 0.501 53.594 53.050 0.072 0.000 0.907 85 N CB -0.576 37.946 38.487 0.058 0.000 0.977 85 N HN 0.590 nan 8.380 nan 0.000 0.449 86 Q N -0.592 119.266 119.800 0.097 0.000 2.280 86 Q HA 0.151 4.491 4.340 0.000 0.000 0.201 86 Q C -0.388 175.763 176.000 0.251 0.000 0.890 86 Q CA 0.007 55.917 55.803 0.178 0.000 0.947 86 Q CB 0.369 29.139 28.738 0.054 0.000 1.081 86 Q HN 0.211 nan 8.270 nan 0.000 0.502 87 T N 0.718 115.374 114.554 0.169 0.000 2.817 87 T HA 0.252 4.602 4.350 0.000 0.000 0.295 87 T C -0.198 174.576 174.700 0.125 0.000 0.958 87 T CA 0.282 62.486 62.100 0.172 0.000 1.157 87 T CB 0.700 69.652 68.868 0.141 0.000 0.898 87 T HN 0.079 nan 8.240 nan 0.000 0.536 88 S N 2.337 118.104 115.700 0.112 0.000 2.660 88 S HA 0.525 4.996 4.470 0.000 0.000 0.264 88 S C -1.875 172.639 174.600 -0.143 0.000 1.131 88 S CA -0.891 57.251 58.200 -0.096 0.000 0.846 88 S CB 0.753 63.758 63.200 -0.325 0.000 1.151 88 S HN 0.631 nan 8.310 nan 0.000 0.486 89 M N 3.030 122.489 119.600 -0.236 0.000 2.088 89 M HA 0.578 5.058 4.480 0.000 0.000 0.346 89 M C -2.171 174.004 176.300 -0.209 0.000 1.111 89 M CA -0.145 55.069 55.300 -0.144 0.000 1.017 89 M CB -0.006 32.529 32.600 -0.109 0.000 1.568 89 M HN 0.527 nan 8.290 nan 0.000 0.445 90 Y N 5.448 125.814 120.300 0.110 0.000 2.326 90 Y HA 0.593 5.144 4.550 0.000 0.000 0.337 90 Y C -0.641 175.495 175.900 0.394 0.000 1.023 90 Y CA -0.394 57.864 58.100 0.265 0.000 1.143 90 Y CB 0.981 39.557 38.460 0.193 0.000 1.183 90 Y HN 0.579 nan 8.280 nan 0.000 0.485 91 L N 3.962 125.509 121.223 0.541 0.000 2.341 91 L HA 0.483 4.823 4.340 0.000 0.000 0.278 91 L C -0.645 176.372 176.870 0.245 0.000 1.005 91 L CA -0.698 54.362 54.840 0.368 0.000 0.818 91 L CB 1.524 43.744 42.059 0.268 0.000 1.259 91 L HN 0.704 nan 8.230 nan 0.000 0.418 92 c N 3.485 122.003 118.600 -0.136 0.000 2.366 92 c HA 0.935 5.506 4.570 0.000 0.000 0.345 92 c C 0.172 174.155 174.090 -0.177 0.000 1.209 92 c CA -0.247 55.744 56.329 -0.564 0.000 2.050 92 c CB 0.813 42.780 42.510 -0.906 0.000 2.359 92 c HN 0.914 nan 8.230 nan 0.000 0.527 93 A N 3.278 125.974 122.820 -0.206 0.000 2.549 93 A HA 0.861 5.181 4.320 0.000 0.000 0.297 93 A C -0.619 176.869 177.584 -0.159 0.000 1.061 93 A CA -0.066 51.751 52.037 -0.367 0.000 0.690 93 A CB 1.614 20.064 19.000 -0.917 0.000 1.287 93 A HN 1.670 nan 8.150 nan 0.000 0.402 94 S N 0.512 116.127 115.700 -0.140 0.000 2.595 94 S HA 0.957 5.427 4.470 0.000 0.000 0.281 94 S C -0.397 174.247 174.600 0.072 0.000 1.117 94 S CA 0.364 58.608 58.200 0.074 0.000 0.873 94 S CB 1.695 65.002 63.200 0.178 0.000 1.108 94 S HN 2.524 nan 8.310 nan 0.000 0.477 95 S N 0.577 116.249 115.700 -0.047 0.000 2.656 95 S HA 0.740 5.210 4.470 0.000 0.000 0.265 95 S C -1.126 173.179 174.600 -0.492 0.000 1.132 95 S CA -0.464 57.472 58.200 -0.440 0.000 0.819 95 S CB 0.841 64.008 63.200 -0.054 0.000 1.119 95 S HN 1.717 nan 8.310 nan 0.000 0.476 96 S N -0.569 114.821 115.700 -0.517 0.000 2.571 96 S HA 0.570 5.041 4.470 0.000 0.000 0.284 96 S C 0.593 175.029 174.600 -0.273 0.000 1.128 96 S CA -0.114 57.891 58.200 -0.324 0.000 0.970 96 S CB 1.487 64.522 63.200 -0.275 0.000 1.039 96 S HN 0.766 nan 8.310 nan 0.000 0.485 97 T N 3.515 117.935 114.554 -0.224 0.000 2.929 97 T HA 0.041 4.391 4.350 0.000 0.000 0.271 97 T C 1.518 176.110 174.700 -0.180 0.000 1.085 97 T CA 1.412 63.389 62.100 -0.205 0.000 1.125 97 T CB -0.350 68.387 68.868 -0.219 0.000 0.874 97 T HN 0.791 nan 8.240 nan 0.000 0.494 98 G N 0.372 109.067 108.800 -0.174 0.000 3.314 98 G HA2 0.392 4.352 3.960 0.000 0.000 0.238 98 G HA3 0.392 4.352 3.960 0.000 0.000 0.238 98 G C -0.174 174.617 174.900 -0.182 0.000 1.184 98 G CA -0.176 44.837 45.100 -0.144 0.000 0.806 98 G HN 0.239 nan 8.290 nan 0.000 0.536 99 L N 0.648 121.698 121.223 -0.289 0.000 2.362 99 L HA 0.550 4.890 4.340 0.000 0.000 0.275 99 L C -2.145 174.440 176.870 -0.474 0.000 0.998 99 L CA -2.650 51.920 54.840 -0.450 0.000 0.820 99 L CB 2.308 43.917 42.059 -0.750 0.000 1.270 99 L HN -0.131 nan 8.230 nan 0.000 0.415 105 G N -0.619 108.323 108.800 0.237 0.000 2.849 105 G HA2 0.383 4.343 3.960 0.000 0.000 0.174 105 G HA3 0.383 4.343 3.960 0.000 0.000 0.174 105 G C -1.211 173.826 174.900 0.228 0.000 1.370 105 G CA -0.875 44.305 45.100 0.134 0.000 1.040 105 G HN 0.558 nan 8.290 nan 0.000 0.582 106 Y N 0.376 120.596 120.300 -0.134 0.000 2.903 106 Y HA 0.211 4.761 4.550 0.000 0.000 0.338 106 Y C 0.948 176.714 175.900 -0.222 0.000 1.265 106 Y CA 0.055 57.973 58.100 -0.303 0.000 1.532 106 Y CB 0.185 38.255 38.460 -0.650 0.000 1.293 106 Y HN 0.069 nan 8.280 nan 0.000 0.609 107 T N 5.809 120.287 114.554 -0.126 0.000 2.892 107 T HA 0.398 4.748 4.350 0.000 0.000 0.311 107 T C -0.632 173.973 174.700 -0.158 0.000 1.033 107 T CA -0.590 61.492 62.100 -0.030 0.000 0.991 107 T CB -0.169 68.764 68.868 0.108 0.000 0.981 107 T HN 0.182 nan 8.240 nan 0.000 0.457 108 F N 1.554 121.517 119.950 0.022 0.000 2.382 108 F HA 0.579 5.106 4.527 0.000 0.000 0.331 108 F C 1.456 177.240 175.800 -0.026 0.000 1.121 108 F CA -0.212 57.776 58.000 -0.019 0.000 1.183 108 F CB 0.751 39.739 39.000 -0.021 0.000 1.207 108 F HN 0.592 nan 8.300 nan 0.000 0.555 109 G N 0.054 108.954 108.800 0.166 0.000 2.522 109 G HA2 0.266 4.227 3.960 0.000 0.000 0.304 109 G HA3 0.266 4.227 3.960 0.000 0.000 0.304 109 G C 0.355 175.303 174.900 0.080 0.000 1.210 109 G CA -0.658 44.488 45.100 0.078 0.000 0.960 109 G HN 0.611 nan 8.290 nan 0.000 0.497 110 S N -0.608 115.117 115.700 0.042 0.000 2.603 110 S HA 0.298 4.768 4.470 0.000 0.000 0.229 110 S C 1.269 175.859 174.600 -0.018 0.000 0.972 110 S CA 0.803 59.008 58.200 0.008 0.000 0.935 110 S CB -0.764 62.433 63.200 -0.004 0.000 0.769 110 S HN 1.810 nan 8.310 nan 0.000 0.536 111 G N 0.422 109.238 108.800 0.028 0.000 2.733 111 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 111 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 111 G C -0.631 174.268 174.900 -0.001 0.000 1.373 111 G CA -0.611 44.510 45.100 0.035 0.000 0.838 111 G HN 0.232 nan 8.290 nan 0.000 0.588 112 T N 0.737 115.325 114.554 0.056 0.000 3.066 112 T HA 0.496 4.846 4.350 0.000 0.000 0.318 112 T C 0.196 174.881 174.700 -0.025 0.000 0.979 112 T CA -0.639 61.458 62.100 -0.006 0.000 1.025 112 T CB 1.313 70.260 68.868 0.131 0.000 1.002 112 T HN 0.812 nan 8.240 nan 0.000 0.453 113 R N 3.173 123.494 120.500 -0.297 0.000 2.248 113 R HA 0.548 4.888 4.340 0.000 0.000 0.328 113 R C -0.888 175.372 176.300 -0.067 0.000 1.067 113 R CA -0.531 55.417 56.100 -0.253 0.000 0.924 113 R CB 0.033 29.982 30.300 -0.584 0.000 1.013 113 R HN 0.437 nan 8.270 nan 0.000 0.454 114 L N 3.867 125.173 121.223 0.138 0.000 2.349 114 L HA 0.510 4.850 4.340 0.000 0.000 0.278 114 L C -1.274 175.747 176.870 0.251 0.000 0.996 114 L CA 0.086 55.052 54.840 0.211 0.000 0.825 114 L CB 2.361 44.553 42.059 0.222 0.000 1.243 114 L HN 0.651 nan 8.230 nan 0.000 0.412 115 T N 4.666 119.386 114.554 0.276 0.000 2.770 115 T HA 0.556 4.906 4.350 0.000 0.000 0.283 115 T C -0.630 174.145 174.700 0.125 0.000 0.988 115 T CA -0.366 61.852 62.100 0.196 0.000 0.957 115 T CB 1.429 70.373 68.868 0.127 0.000 0.930 115 T HN 0.350 nan 8.240 nan 0.000 0.443 116 V N 5.058 125.044 119.914 0.120 0.000 2.350 116 V HA 0.525 4.645 4.120 0.000 0.000 0.276 116 V C 0.325 176.489 176.094 0.117 0.000 1.028 116 V CA -0.656 61.702 62.300 0.098 0.000 0.860 116 V CB 0.962 32.831 31.823 0.078 0.000 0.990 116 V HN 0.779 nan 8.190 nan 0.000 0.453 117 V N 1.798 121.788 119.914 0.126 0.000 2.815 117 V HA 0.582 4.702 4.120 0.000 0.000 0.314 117 V C 0.672 176.847 176.094 0.134 0.000 1.064 117 V CA -0.535 61.873 62.300 0.181 0.000 0.952 117 V CB 2.009 33.997 31.823 0.276 0.000 1.020 117 V HN 0.728 nan 8.190 nan 0.000 0.439 118 E N 0.590 120.865 120.200 0.125 0.000 2.158 118 E HA 0.004 4.354 4.350 0.000 0.000 0.191 118 E C -0.194 176.453 176.600 0.079 0.000 0.982 118 E CA 1.125 57.574 56.400 0.082 0.000 0.823 118 E CB 0.311 30.047 29.700 0.061 0.000 0.766 118 E HN 0.856 nan 8.360 nan 0.000 0.468 119 D N -0.240 120.221 120.400 0.102 0.000 2.542 119 D HA 0.123 4.763 4.640 0.000 0.000 0.252 119 D C 0.678 177.060 176.300 0.137 0.000 1.222 119 D CA -0.251 53.804 54.000 0.091 0.000 0.895 119 D CB 1.186 42.020 40.800 0.056 0.000 1.207 119 D HN -0.067 nan 8.370 nan 0.000 0.558 120 L N 2.686 123.994 121.223 0.141 0.000 2.265 120 L HA -0.109 4.231 4.340 0.000 0.000 0.215 120 L C 1.525 178.535 176.870 0.234 0.000 1.117 120 L CA 0.612 55.569 54.840 0.195 0.000 0.782 120 L CB -0.216 41.969 42.059 0.211 0.000 0.914 120 L HN 0.390 nan 8.230 nan 0.000 0.441 121 N N 0.142 118.938 118.700 0.160 0.000 2.609 121 N HA -0.095 4.645 4.740 0.000 0.000 0.190 121 N C 1.223 176.755 175.510 0.037 0.000 1.157 121 N CA 0.660 53.781 53.050 0.118 0.000 0.918 121 N CB 0.075 38.558 38.487 -0.006 0.000 0.978 121 N HN 0.306 nan 8.380 nan 0.000 0.448 122 K N 0.573 121.027 120.400 0.090 0.000 2.404 122 K HA 0.171 4.492 4.320 0.000 0.000 0.194 122 K C 0.168 176.913 176.600 0.241 0.000 1.023 122 K CA -0.076 56.279 56.287 0.114 0.000 1.094 122 K CB 0.500 33.012 32.500 0.019 0.000 0.841 122 K HN -0.046 nan 8.250 nan 0.000 0.523 123 V N 2.179 122.170 119.914 0.129 0.000 2.530 123 V HA 0.241 4.361 4.120 0.000 0.000 0.282 123 V C -0.264 175.716 176.094 -0.190 0.000 1.048 123 V CA -0.061 62.358 62.300 0.197 0.000 0.997 123 V CB 0.110 32.023 31.823 0.150 0.000 0.987 123 V HN -0.034 nan 8.190 nan 0.000 0.477 124 F N 4.733 124.797 119.950 0.190 0.000 2.608 124 F HA 0.551 5.078 4.527 0.000 0.000 0.309 124 F C -2.528 172.993 175.800 -0.466 0.000 1.103 124 F CA -2.142 55.832 58.000 -0.042 0.000 0.954 124 F CB 2.448 41.461 39.000 0.022 0.000 1.267 124 F HN 0.318 nan 8.300 nan 0.000 0.444 125 P HA 0.294 nan 4.420 nan 0.000 0.276 125 P C -2.711 174.362 177.300 -0.378 0.000 1.252 125 P CA -1.391 61.144 63.100 -0.942 0.000 0.802 125 P CB 0.431 31.880 31.700 -0.420 0.000 1.035 126 P HA 0.320 nan 4.420 nan 0.000 0.285 126 P C -0.844 176.447 177.300 -0.015 0.000 1.269 126 P CA -0.437 62.671 63.100 0.015 0.000 0.844 126 P CB 1.404 33.104 31.700 0.001 0.000 1.094 127 E N -0.022 120.203 120.200 0.042 0.000 2.214 127 E HA 0.457 4.807 4.350 0.000 0.000 0.274 127 E C -0.777 175.840 176.600 0.028 0.000 0.977 127 E CA -1.013 55.396 56.400 0.015 0.000 0.827 127 E CB 1.640 31.351 29.700 0.019 0.000 1.130 127 E HN 0.165 nan 8.360 nan 0.000 0.394 128 V N 1.385 121.298 119.914 -0.002 0.000 2.604 128 V HA 0.754 4.874 4.120 0.000 0.000 0.305 128 V C -0.614 175.471 176.094 -0.016 0.000 1.043 128 V CA -0.692 61.603 62.300 -0.008 0.000 0.888 128 V CB 1.597 33.386 31.823 -0.056 0.000 0.995 128 V HN 0.768 nan 8.190 nan 0.000 0.429 129 A N 3.809 126.635 122.820 0.011 0.000 2.455 129 A HA 0.869 5.189 4.320 0.000 0.000 0.300 129 A C -1.191 176.359 177.584 -0.057 0.000 1.040 129 A CA -0.512 51.480 52.037 -0.074 0.000 0.697 129 A CB 1.899 20.837 19.000 -0.104 0.000 1.265 129 A HN 0.631 nan 8.150 nan 0.000 0.407 130 V N 1.580 121.387 119.914 -0.179 0.000 2.630 130 V HA 0.637 4.757 4.120 0.000 0.000 0.305 130 V C -1.048 174.904 176.094 -0.237 0.000 1.046 130 V CA -0.294 61.991 62.300 -0.025 0.000 0.934 130 V CB 1.281 33.126 31.823 0.036 0.000 1.003 130 V HN 0.688 nan 8.190 nan 0.000 0.451 131 F N 1.631 121.616 119.950 0.057 0.000 2.477 131 F HA 0.460 4.988 4.527 0.000 0.000 0.335 131 F C 0.638 176.408 175.800 -0.051 0.000 1.130 131 F CA -0.814 57.196 58.000 0.016 0.000 0.948 131 F CB 1.251 40.256 39.000 0.008 0.000 1.154 131 F HN 0.499 nan 8.300 nan 0.000 0.439 132 E N 3.524 123.750 120.200 0.043 0.000 2.404 132 E HA 0.185 4.535 4.350 0.000 0.000 0.261 132 E C -2.297 174.141 176.600 -0.271 0.000 1.074 132 E CA -1.708 54.592 56.400 -0.166 0.000 0.917 132 E CB -0.022 29.718 29.700 0.066 0.000 0.965 132 E HN 0.252 nan 8.360 nan 0.000 0.433 133 P HA -0.077 nan 4.420 nan 0.000 0.267 133 P C -0.528 176.634 177.300 -0.231 0.000 1.201 133 P CA 0.166 62.950 63.100 -0.527 0.000 0.775 133 P CB 0.534 31.661 31.700 -0.954 0.000 0.854 134 S N 1.592 117.205 115.700 -0.144 0.000 2.523 134 S HA 0.045 4.516 4.470 0.000 0.000 0.275 134 S C 1.272 175.862 174.600 -0.016 0.000 1.281 134 S CA -0.407 57.762 58.200 -0.050 0.000 1.050 134 S CB 0.004 63.177 63.200 -0.044 0.000 0.937 134 S HN 0.274 nan 8.310 nan 0.000 0.492 135 E N 4.000 124.220 120.200 0.034 0.000 2.118 135 E HA -0.145 4.205 4.350 0.000 0.000 0.195 135 E C 2.242 178.874 176.600 0.055 0.000 0.992 135 E CA 1.483 57.923 56.400 0.066 0.000 0.804 135 E CB -0.709 29.037 29.700 0.077 0.000 0.741 135 E HN 0.802 nan 8.360 nan 0.000 0.458 136 A N 1.506 124.351 122.820 0.042 0.000 1.865 136 A HA -0.270 4.050 4.320 0.000 0.000 0.217 136 A C 2.183 179.806 177.584 0.065 0.000 1.191 136 A CA 2.005 54.074 52.037 0.054 0.000 0.623 136 A CB -0.643 18.379 19.000 0.037 0.000 0.826 136 A HN 0.372 nan 8.150 nan 0.000 0.444 137 E N -0.084 120.128 120.200 0.020 0.000 2.085 137 E HA -0.205 4.145 4.350 0.000 0.000 0.194 137 E C 1.927 178.551 176.600 0.040 0.000 0.994 137 E CA 1.484 57.889 56.400 0.007 0.000 0.801 137 E CB -0.301 29.369 29.700 -0.051 0.000 0.743 137 E HN 0.669 nan 8.360 nan 0.000 0.453 138 I N 0.741 121.332 120.570 0.034 0.000 2.163 138 I HA -0.289 3.882 4.170 0.000 0.000 0.243 138 I C 2.820 178.984 176.117 0.078 0.000 1.085 138 I CA 1.406 62.743 61.300 0.062 0.000 1.347 138 I CB -0.509 37.549 38.000 0.097 0.000 1.044 138 I HN 0.187 nan 8.210 nan 0.000 0.408 139 S N -0.328 115.420 115.700 0.081 0.000 2.368 139 S HA -0.285 4.185 4.470 0.000 0.000 0.224 139 S C 2.106 176.750 174.600 0.074 0.000 1.029 139 S CA 1.570 59.812 58.200 0.069 0.000 0.988 139 S CB -0.425 62.811 63.200 0.060 0.000 0.838 139 S HN 0.551 nan 8.310 nan 0.000 0.462 140 H N -0.300 118.776 119.070 0.011 0.000 2.462 140 H HA 0.031 4.587 4.556 0.000 0.000 0.292 140 H C 1.879 177.209 175.328 0.003 0.000 1.049 140 H CA 1.778 57.829 56.048 0.005 0.000 1.334 140 H CB 0.222 29.984 29.762 -0.001 0.000 1.404 140 H HN 0.626 nan 8.280 nan 0.000 0.544 141 T N -3.859 110.800 114.554 0.176 0.000 2.986 141 T HA 0.118 4.468 4.350 0.000 0.000 0.264 141 T C 0.376 175.115 174.700 0.066 0.000 0.964 141 T CA 0.194 62.363 62.100 0.115 0.000 0.895 141 T CB 0.452 69.366 68.868 0.077 0.000 1.163 141 T HN 0.293 nan 8.240 nan 0.000 0.517 142 Q N 0.583 120.422 119.800 0.064 0.000 2.493 142 Q HA -0.120 4.220 4.340 0.000 0.000 0.278 142 Q C -0.678 175.358 176.000 0.059 0.000 1.216 142 Q CA 0.930 56.770 55.803 0.062 0.000 0.875 142 Q CB -2.047 26.722 28.738 0.053 0.000 1.262 142 Q HN 0.652 nan 8.270 nan 0.000 0.468 143 K N -0.689 119.737 120.400 0.043 0.000 2.512 143 K HA 0.888 5.208 4.320 0.000 0.000 0.263 143 K C -1.232 175.354 176.600 -0.024 0.000 0.966 143 K CA -0.554 55.743 56.287 0.017 0.000 0.851 143 K CB 2.104 34.598 32.500 -0.009 0.000 1.395 143 K HN 0.075 nan 8.250 nan 0.000 0.440 144 A N 1.257 124.033 122.820 -0.074 0.000 2.411 144 A HA 0.461 4.781 4.320 0.000 0.000 0.285 144 A C -0.988 176.413 177.584 -0.303 0.000 1.129 144 A CA -0.584 51.315 52.037 -0.229 0.000 0.736 144 A CB 1.058 19.859 19.000 -0.333 0.000 1.186 144 A HN 0.488 nan 8.150 nan 0.000 0.445 145 T N 3.629 118.008 114.554 -0.291 0.000 2.744 145 T HA 0.518 4.868 4.350 0.000 0.000 0.291 145 T C -0.146 174.362 174.700 -0.320 0.000 0.957 145 T CA 0.034 61.971 62.100 -0.273 0.000 1.002 145 T CB 0.171 68.933 68.868 -0.176 0.000 0.919 145 T HN 0.397 nan 8.240 nan 0.000 0.468 146 L N 3.539 124.549 121.223 -0.356 0.000 2.360 146 L HA 0.686 5.026 4.340 0.000 0.000 0.271 146 L C -0.086 176.796 176.870 0.021 0.000 1.057 146 L CA -0.625 54.072 54.840 -0.237 0.000 0.803 146 L CB 1.357 43.241 42.059 -0.291 0.000 1.207 146 L HN 0.326 nan 8.230 nan 0.000 0.445 147 V N 0.640 120.691 119.914 0.229 0.000 2.656 147 V HA 0.428 4.548 4.120 0.000 0.000 0.307 147 V C -0.882 175.487 176.094 0.458 0.000 1.051 147 V CA -0.682 61.806 62.300 0.313 0.000 0.893 147 V CB 2.054 33.945 31.823 0.113 0.000 0.999 147 V HN 0.888 nan 8.190 nan 0.000 0.426 148 c N 6.586 125.425 118.600 0.398 0.000 2.351 148 c HA 0.728 5.298 4.570 0.000 0.000 0.326 148 c C -0.594 173.597 174.090 0.168 0.000 1.272 148 c CA -0.512 55.927 56.329 0.183 0.000 1.650 148 c CB -0.050 42.350 42.510 -0.183 0.000 2.257 148 c HN 0.847 nan 8.230 nan 0.000 0.505 149 L N 5.817 127.163 121.223 0.206 0.000 2.343 149 L HA 0.581 4.921 4.340 0.000 0.000 0.278 149 L C 0.181 177.142 176.870 0.151 0.000 0.996 149 L CA -0.228 54.724 54.840 0.187 0.000 0.831 149 L CB 1.402 43.612 42.059 0.253 0.000 1.232 149 L HN 0.847 nan 8.230 nan 0.000 0.413 150 A N 2.610 125.523 122.820 0.155 0.000 2.258 150 A HA 0.756 5.076 4.320 0.000 0.000 0.316 150 A C 0.046 177.845 177.584 0.358 0.000 1.279 150 A CA -0.355 51.787 52.037 0.175 0.000 0.876 150 A CB 0.860 19.899 19.000 0.066 0.000 1.170 150 A HN 0.674 nan 8.150 nan 0.000 0.520 151 T N -1.336 113.398 114.554 0.301 0.000 2.901 151 T HA 0.666 5.016 4.350 0.000 0.000 0.293 151 T C 0.785 175.604 174.700 0.199 0.000 1.084 151 T CA 0.099 62.341 62.100 0.238 0.000 1.008 151 T CB 1.335 70.271 68.868 0.114 0.000 1.170 151 T HN 2.302 nan 8.240 nan 0.000 0.509 152 G N 0.906 109.724 108.800 0.030 0.000 2.168 152 G HA2 -0.195 3.765 3.960 0.000 0.000 0.257 152 G HA3 -0.195 3.765 3.960 0.000 0.000 0.257 152 G C -0.101 174.821 174.900 0.036 0.000 0.997 152 G CA 0.562 45.631 45.100 -0.052 0.000 0.708 152 G HN 1.357 nan 8.290 nan 0.000 0.520 153 F N -1.530 118.476 119.950 0.093 0.000 2.408 153 F HA 0.898 5.425 4.527 0.000 0.000 0.325 153 F C -0.285 175.773 175.800 0.429 0.000 1.082 153 F CA -2.766 55.324 58.000 0.149 0.000 1.032 153 F CB 1.097 40.147 39.000 0.084 0.000 1.259 153 F HN 0.208 nan 8.300 nan 0.000 0.503 154 F N 2.588 122.833 119.950 0.491 0.000 2.680 154 F HA 0.457 4.984 4.527 0.000 0.000 0.315 154 F C -2.831 173.268 175.800 0.499 0.000 1.099 154 F CA -1.835 56.442 58.000 0.462 0.000 1.033 154 F CB 1.623 40.771 39.000 0.246 0.000 1.285 154 F HN 0.430 nan 8.300 nan 0.000 0.457 155 P HA 0.086 nan 4.420 nan 0.000 0.318 155 P C -0.720 176.621 177.300 0.067 0.000 1.309 155 P CA 0.107 62.634 63.100 -0.954 0.000 0.736 155 P CB 0.600 31.675 31.700 -1.042 0.000 1.440 156 D N -0.602 119.833 120.400 0.058 0.000 2.801 156 D HA 0.023 4.663 4.640 0.000 0.000 0.232 156 D C -0.628 175.907 176.300 0.391 0.000 1.128 156 D CA 0.010 54.110 54.000 0.166 0.000 1.003 156 D CB -1.441 39.169 40.800 -0.316 0.000 1.110 156 D HN 0.147 nan 8.370 nan 0.000 0.477 157 H N 0.574 119.731 119.070 0.145 0.000 2.369 157 H HA 0.317 4.873 4.556 0.000 0.000 0.228 157 H C -0.285 174.974 175.328 -0.116 0.000 1.548 157 H CA -0.681 55.335 56.048 -0.055 0.000 1.275 157 H CB -0.136 29.470 29.762 -0.260 0.000 1.549 157 H HN 0.058 nan 8.280 nan 0.000 0.542 158 V N -1.212 118.719 119.914 0.028 0.000 2.914 158 V HA 0.665 4.785 4.120 0.000 0.000 0.314 158 V C -0.177 175.913 176.094 -0.007 0.000 1.084 158 V CA -1.040 61.211 62.300 -0.081 0.000 0.963 158 V CB 3.299 34.890 31.823 -0.387 0.000 1.025 158 V HN 0.313 nan 8.190 nan 0.000 0.432 159 E N 3.028 123.237 120.200 0.014 0.000 2.244 159 E HA 0.526 4.876 4.350 0.000 0.000 0.260 159 E C -1.394 175.221 176.600 0.026 0.000 0.884 159 E CA -0.477 55.965 56.400 0.069 0.000 0.777 159 E CB 2.832 32.629 29.700 0.162 0.000 1.197 159 E HN 0.783 nan 8.360 nan 0.000 0.416 160 L N 2.704 123.937 121.223 0.016 0.000 2.317 160 L HA 0.587 4.927 4.340 0.000 0.000 0.281 160 L C -0.745 176.134 176.870 0.014 0.000 1.024 160 L CA -0.225 54.601 54.840 -0.023 0.000 0.810 160 L CB 1.120 43.144 42.059 -0.058 0.000 1.240 160 L HN 0.633 nan 8.230 nan 0.000 0.427 161 S N 2.040 117.742 115.700 0.004 0.000 2.569 161 S HA 0.586 5.056 4.470 0.000 0.000 0.280 161 S C -1.641 172.972 174.600 0.021 0.000 1.111 161 S CA -0.784 57.442 58.200 0.044 0.000 0.887 161 S CB 1.145 64.433 63.200 0.146 0.000 1.095 161 S HN 0.608 nan 8.310 nan 0.000 0.476 162 W N 0.973 122.237 121.300 -0.060 0.000 2.475 162 W HA 0.664 5.324 4.660 0.000 0.000 0.317 162 W C -1.461 174.967 176.519 -0.151 0.000 1.046 162 W CA -0.253 57.100 57.345 0.014 0.000 1.215 162 W CB 1.340 30.790 29.460 -0.017 0.000 1.335 162 W HN 0.668 nan 8.180 nan 0.000 0.471 163 W N 3.555 124.997 121.300 0.237 0.000 2.600 163 W HA 0.629 5.289 4.660 0.000 0.000 0.325 163 W C -1.130 175.454 176.519 0.109 0.000 1.034 163 W CA -0.988 56.428 57.345 0.119 0.000 1.226 163 W CB 1.188 30.689 29.460 0.067 0.000 1.379 163 W HN -0.178 nan 8.180 nan 0.000 0.466 164 V N 4.858 124.892 119.914 0.200 0.000 2.444 164 V HA 0.247 4.367 4.120 0.000 0.000 0.294 164 V C -0.053 176.073 176.094 0.052 0.000 1.022 164 V CA -1.161 61.152 62.300 0.022 0.000 0.850 164 V CB 1.389 33.188 31.823 -0.040 0.000 0.992 164 V HN 0.700 nan 8.190 nan 0.000 0.426 165 N N 4.199 122.905 118.700 0.010 0.000 2.727 165 N HA -0.219 4.521 4.740 0.000 0.000 0.249 165 N C 1.205 176.765 175.510 0.084 0.000 1.048 165 N CA 1.441 54.506 53.050 0.025 0.000 0.714 165 N CB -1.054 37.450 38.487 0.028 0.000 0.959 165 N HN 1.519 nan 8.380 nan 0.000 0.544 166 G N -0.914 107.981 108.800 0.159 0.000 2.184 166 G HA2 -0.380 3.580 3.960 0.000 0.000 0.264 166 G HA3 -0.380 3.580 3.960 0.000 0.000 0.264 166 G C 0.004 175.150 174.900 0.411 0.000 0.975 166 G CA 0.997 46.233 45.100 0.227 0.000 0.642 166 G HN 0.698 nan 8.290 nan 0.000 0.536 167 K N 0.892 121.467 120.400 0.291 0.000 2.235 167 K HA 0.454 4.775 4.320 0.000 0.000 0.266 167 K C 0.043 176.567 176.600 -0.126 0.000 0.980 167 K CA -0.696 55.675 56.287 0.140 0.000 0.849 167 K CB 0.833 33.359 32.500 0.043 0.000 1.098 167 K HN 0.216 nan 8.250 nan 0.000 0.445 168 E N 2.811 122.622 120.200 -0.647 0.000 2.417 168 E HA 0.047 4.397 4.350 0.000 0.000 0.261 168 E C -0.957 175.251 176.600 -0.653 0.000 1.000 168 E CA -0.130 55.538 56.400 -1.220 0.000 0.919 168 E CB 0.942 29.767 29.700 -1.459 0.000 0.955 168 E HN 0.271 nan 8.360 nan 0.000 0.455 169 V N 5.039 124.609 119.914 -0.573 0.000 2.581 169 V HA 0.174 4.295 4.120 0.000 0.000 0.303 169 V C 0.418 176.191 176.094 -0.535 0.000 1.041 169 V CA -0.528 61.534 62.300 -0.397 0.000 0.907 169 V CB 1.665 33.370 31.823 -0.196 0.000 0.994 169 V HN 0.774 nan 8.190 nan 0.000 0.442 170 H N 0.556 119.568 119.070 -0.097 0.000 2.735 170 H HA 0.195 4.752 4.556 0.000 0.000 0.250 170 H C 1.264 176.550 175.328 -0.071 0.000 0.948 170 H CA 0.482 56.489 56.048 -0.067 0.000 1.137 170 H CB 0.726 30.449 29.762 -0.065 0.000 1.440 170 H HN 0.578 nan 8.280 nan 0.000 0.444 171 S N 0.111 115.822 115.700 0.019 0.000 2.533 171 S HA 0.312 4.782 4.470 0.000 0.000 0.282 171 S C 1.372 175.919 174.600 -0.088 0.000 1.304 171 S CA 0.936 59.116 58.200 -0.032 0.000 1.063 171 S CB 0.176 63.345 63.200 -0.051 0.000 0.881 171 S HN 0.784 nan 8.310 nan 0.000 0.493 172 G N 2.732 111.480 108.800 -0.087 0.000 2.176 172 G HA2 -0.210 3.750 3.960 0.000 0.000 0.253 172 G HA3 -0.210 3.750 3.960 0.000 0.000 0.253 172 G C 0.028 174.830 174.900 -0.163 0.000 0.979 172 G CA 0.142 45.164 45.100 -0.131 0.000 0.641 172 G HN 1.032 nan 8.290 nan 0.000 0.530 173 V N 1.043 120.890 119.914 -0.111 0.000 2.612 173 V HA 0.821 4.941 4.120 0.000 0.000 0.301 173 V C 0.403 176.500 176.094 0.006 0.000 1.046 173 V CA 0.126 62.376 62.300 -0.084 0.000 0.946 173 V CB 1.888 33.716 31.823 0.009 0.000 1.003 173 V HN 1.268 nan 8.190 nan 0.000 0.459 174 S N 1.198 116.926 115.700 0.047 0.000 2.680 174 S HA 0.470 4.940 4.470 0.000 0.000 0.262 174 S C -0.712 173.955 174.600 0.113 0.000 1.138 174 S CA -0.608 57.630 58.200 0.063 0.000 1.072 174 S CB 1.346 64.561 63.200 0.024 0.000 1.097 174 S HN 0.601 nan 8.310 nan 0.000 0.468 175 T N 3.117 117.745 114.554 0.124 0.000 2.829 175 T HA 0.409 4.759 4.350 0.000 0.000 0.282 175 T C -0.548 174.208 174.700 0.094 0.000 0.990 175 T CA -0.559 61.621 62.100 0.133 0.000 1.028 175 T CB 0.756 69.706 68.868 0.137 0.000 0.951 175 T HN 0.630 nan 8.240 nan 0.000 0.460 176 D N 4.107 124.563 120.400 0.093 0.000 2.533 176 D HA 0.056 4.696 4.640 0.000 0.000 0.236 176 D C -1.359 174.983 176.300 0.070 0.000 1.137 176 D CA -1.303 52.743 54.000 0.076 0.000 0.867 176 D CB 0.943 41.793 40.800 0.083 0.000 1.170 176 D HN 0.253 nan 8.370 nan 0.000 0.474 177 P HA -0.097 nan 4.420 nan 0.000 0.220 177 P C -0.147 177.181 177.300 0.047 0.000 1.148 177 P CA 1.127 64.254 63.100 0.044 0.000 0.803 177 P CB 0.448 32.167 31.700 0.031 0.000 0.782 178 Q N -1.916 117.917 119.800 0.056 0.000 2.418 178 Q HA 0.397 4.738 4.340 0.000 0.000 0.282 178 Q C -2.741 173.307 176.000 0.081 0.000 1.044 178 Q CA -2.035 53.802 55.803 0.056 0.000 0.813 178 Q CB 1.986 30.751 28.738 0.045 0.000 1.428 178 Q HN -0.146 nan 8.270 nan 0.000 0.402 179 P HA 0.359 nan 4.420 nan 0.000 0.279 179 P C -1.538 175.858 177.300 0.159 0.000 1.282 179 P CA -0.616 62.569 63.100 0.142 0.000 0.788 179 P CB 0.505 32.277 31.700 0.120 0.000 1.139 180 L N -3.048 118.286 121.223 0.185 0.000 2.401 180 L HA 0.617 4.957 4.340 0.000 0.000 0.266 180 L C -0.517 176.440 176.870 0.145 0.000 0.991 180 L CA -0.966 53.966 54.840 0.152 0.000 0.818 180 L CB 1.150 43.259 42.059 0.083 0.000 1.321 180 L HN 0.085 nan 8.230 nan 0.000 0.413 181 K N 1.565 122.022 120.400 0.095 0.000 2.350 181 K HA 0.188 4.508 4.320 0.000 0.000 0.279 181 K C 0.323 176.878 176.600 -0.076 0.000 1.027 181 K CA -0.108 56.144 56.287 -0.057 0.000 0.969 181 K CB 1.234 33.688 32.500 -0.076 0.000 0.954 181 K HN 0.728 nan 8.250 nan 0.000 0.474 182 E N 1.833 121.953 120.200 -0.134 0.000 2.274 182 E HA -0.142 4.208 4.350 0.000 0.000 0.194 182 E C -0.087 176.455 176.600 -0.097 0.000 0.996 182 E CA 0.880 57.217 56.400 -0.106 0.000 0.840 182 E CB 0.248 29.870 29.700 -0.131 0.000 0.772 182 E HN 0.456 nan 8.360 nan 0.000 0.491 183 Q N -0.280 119.450 119.800 -0.117 0.000 3.429 183 Q HA 0.138 4.479 4.340 0.000 0.000 0.237 183 Q C -2.305 173.642 176.000 -0.089 0.000 0.932 183 Q CA -1.400 54.346 55.803 -0.095 0.000 0.731 183 Q CB 1.640 30.314 28.738 -0.106 0.000 1.383 183 Q HN -0.027 nan 8.270 nan 0.000 0.446 184 P HA -0.295 nan 4.420 nan 0.000 0.218 184 P C 1.112 178.392 177.300 -0.033 0.000 1.150 184 P CA 1.823 64.902 63.100 -0.036 0.000 0.841 184 P CB 0.339 32.029 31.700 -0.015 0.000 0.784 185 A N -1.720 121.077 122.820 -0.038 0.000 1.930 185 A HA -0.075 4.246 4.320 0.000 0.000 0.217 185 A C 0.929 178.490 177.584 -0.040 0.000 1.175 185 A CA 0.995 53.013 52.037 -0.032 0.000 0.627 185 A CB -1.191 17.790 19.000 -0.031 0.000 0.815 185 A HN 0.084 nan 8.150 nan 0.000 0.443 186 L N 0.941 122.125 121.223 -0.065 0.000 2.397 186 L HA 0.139 4.479 4.340 0.000 0.000 0.271 186 L C 1.550 178.370 176.870 -0.083 0.000 1.148 186 L CA 0.098 54.889 54.840 -0.082 0.000 0.825 186 L CB 0.289 42.277 42.059 -0.118 0.000 1.117 186 L HN 0.537 nan 8.230 nan 0.000 0.456 187 N N 1.429 120.091 118.700 -0.063 0.000 2.398 187 N HA -0.083 4.657 4.740 0.000 0.000 0.188 187 N C 0.279 175.751 175.510 -0.064 0.000 1.122 187 N CA 0.653 53.688 53.050 -0.025 0.000 0.866 187 N CB 0.173 38.669 38.487 0.015 0.000 0.970 187 N HN 0.786 nan 8.380 nan 0.000 0.462 188 D N -1.008 119.269 120.400 -0.206 0.000 2.469 188 D HA 0.013 4.653 4.640 0.000 0.000 0.215 188 D C 0.012 175.872 176.300 -0.734 0.000 1.154 188 D CA -0.343 53.362 54.000 -0.490 0.000 0.832 188 D CB -0.194 40.388 40.800 -0.364 0.000 1.008 188 D HN 0.040 nan 8.370 nan 0.000 0.506 189 S N 0.646 116.074 115.700 -0.453 0.000 2.559 189 S HA 0.025 4.495 4.470 0.000 0.000 0.282 189 S C 0.557 174.811 174.600 -0.576 0.000 1.336 189 S CA -0.257 57.682 58.200 -0.435 0.000 1.037 189 S CB 0.722 63.731 63.200 -0.317 0.000 0.853 189 S HN 0.155 nan 8.310 nan 0.000 0.523 190 R N 1.391 121.635 120.500 -0.428 0.000 2.577 190 R HA 0.366 4.706 4.340 0.000 0.000 0.269 190 R C -0.832 175.149 176.300 -0.532 0.000 1.084 190 R CA -0.271 55.620 56.100 -0.348 0.000 1.163 190 R CB 0.358 30.524 30.300 -0.223 0.000 1.100 190 R HN 0.628 nan 8.270 nan 0.000 0.547 191 Y N -0.988 119.058 120.300 -0.425 0.000 2.602 191 Y HA 0.397 4.947 4.550 0.000 0.000 0.330 191 Y C 0.211 175.679 175.900 -0.720 0.000 1.114 191 Y CA -0.621 57.112 58.100 -0.610 0.000 1.182 191 Y CB 2.153 40.128 38.460 -0.809 0.000 1.305 191 Y HN 0.414 nan 8.280 nan 0.000 0.502 192 S N 1.195 116.819 115.700 -0.127 0.000 2.540 192 S HA 0.658 5.128 4.470 0.000 0.000 0.275 192 S C -2.020 172.737 174.600 0.261 0.000 1.123 192 S CA -0.534 57.726 58.200 0.100 0.000 0.907 192 S CB 1.797 65.034 63.200 0.063 0.000 1.081 192 S HN 0.466 nan 8.310 nan 0.000 0.476 193 L N 2.842 124.293 121.223 0.380 0.000 2.422 193 L HA 0.863 5.203 4.340 0.000 0.000 0.264 193 L C -0.477 176.504 176.870 0.185 0.000 0.984 193 L CA -0.006 55.004 54.840 0.284 0.000 0.819 193 L CB 2.154 44.413 42.059 0.332 0.000 1.330 193 L HN 0.758 nan 8.230 nan 0.000 0.410 194 S N 2.169 117.951 115.700 0.137 0.000 2.634 194 S HA 0.958 5.428 4.470 0.000 0.000 0.296 194 S C -0.742 173.940 174.600 0.137 0.000 1.104 194 S CA -0.394 57.876 58.200 0.117 0.000 0.920 194 S CB 1.822 65.068 63.200 0.076 0.000 1.111 194 S HN 0.919 nan 8.310 nan 0.000 0.493 195 S N -0.029 115.783 115.700 0.187 0.000 2.565 195 S HA 0.693 5.163 4.470 0.000 0.000 0.269 195 S C -1.807 173.020 174.600 0.377 0.000 1.153 195 S CA -0.879 57.491 58.200 0.283 0.000 0.835 195 S CB 1.284 64.698 63.200 0.357 0.000 1.122 195 S HN 0.884 nan 8.310 nan 0.000 0.462 196 R N 1.055 121.723 120.500 0.280 0.000 2.750 196 R HA 0.758 5.098 4.340 0.000 0.000 0.281 196 R C -1.589 174.565 176.300 -0.244 0.000 0.972 196 R CA -0.808 55.337 56.100 0.074 0.000 0.912 196 R CB 1.772 32.063 30.300 -0.015 0.000 1.187 196 R HN 0.416 nan 8.270 nan 0.000 0.464 197 L N 1.489 122.337 121.223 -0.624 0.000 2.406 197 L HA 0.500 4.840 4.340 0.000 0.000 0.270 197 L C -1.107 175.456 176.870 -0.511 0.000 0.982 197 L CA -0.350 53.950 54.840 -0.899 0.000 0.843 197 L CB 1.500 42.467 42.059 -1.819 0.000 1.225 197 L HN 0.564 nan 8.230 nan 0.000 0.412 198 R N 4.320 124.624 120.500 -0.326 0.000 2.295 198 R HA 0.804 5.145 4.340 0.000 0.000 0.324 198 R C -0.962 175.239 176.300 -0.165 0.000 0.968 198 R CA -0.481 55.485 56.100 -0.222 0.000 0.837 198 R CB 1.353 31.558 30.300 -0.158 0.000 1.133 198 R HN 0.646 nan 8.270 nan 0.000 0.450 199 V N 0.564 120.412 119.914 -0.110 0.000 3.155 199 V HA 0.641 4.761 4.120 0.000 0.000 0.313 199 V C -0.034 176.086 176.094 0.044 0.000 1.162 199 V CA -0.979 61.302 62.300 -0.031 0.000 1.048 199 V CB 1.730 33.615 31.823 0.104 0.000 1.092 199 V HN 0.839 nan 8.190 nan 0.000 0.447 200 S N 0.971 116.731 115.700 0.099 0.000 2.585 200 S HA 0.530 5.000 4.470 0.000 0.000 0.273 200 S C 1.355 176.092 174.600 0.229 0.000 1.339 200 S CA 0.148 58.431 58.200 0.138 0.000 1.028 200 S CB 1.066 64.354 63.200 0.147 0.000 0.906 200 S HN 1.985 nan 8.310 nan 0.000 0.528 201 A N 2.990 125.918 122.820 0.181 0.000 1.908 201 A HA -0.053 4.267 4.320 0.000 0.000 0.218 201 A C 2.296 180.032 177.584 0.252 0.000 1.181 201 A CA 2.244 54.413 52.037 0.221 0.000 0.627 201 A CB -1.998 17.094 19.000 0.153 0.000 0.818 201 A HN 0.941 nan 8.150 nan 0.000 0.445 202 T N -0.933 113.743 114.554 0.203 0.000 2.684 202 T HA -0.179 4.171 4.350 0.000 0.000 0.267 202 T C 1.629 176.452 174.700 0.205 0.000 1.036 202 T CA 1.625 63.827 62.100 0.169 0.000 1.148 202 T CB -0.459 68.496 68.868 0.145 0.000 0.863 202 T HN 0.434 nan 8.240 nan 0.000 0.436 203 F N 0.572 120.619 119.950 0.161 0.000 2.126 203 F HA -0.100 4.427 4.527 0.000 0.000 0.299 203 F C 2.280 178.272 175.800 0.321 0.000 1.096 203 F CA 1.380 59.507 58.000 0.211 0.000 1.255 203 F CB -0.193 38.940 39.000 0.222 0.000 0.997 203 F HN 0.319 nan 8.300 nan 0.000 0.479 204 W N 1.103 122.591 121.300 0.315 0.000 2.436 204 W HA -0.160 4.501 4.660 0.000 0.000 0.284 204 W C 1.452 178.038 176.519 0.112 0.000 1.225 204 W CA 1.176 58.630 57.345 0.183 0.000 1.271 204 W CB -0.365 29.110 29.460 0.024 0.000 1.114 204 W HN 0.145 nan 8.180 nan 0.000 0.559 205 Q N 0.391 120.142 119.800 -0.081 0.000 2.482 205 Q HA -0.083 4.257 4.340 0.000 0.000 0.209 205 Q C 0.394 176.278 176.000 -0.194 0.000 0.961 205 Q CA 0.230 55.911 55.803 -0.203 0.000 0.945 205 Q CB -0.307 28.421 28.738 -0.017 0.000 1.012 205 Q HN -0.007 nan 8.270 nan 0.000 0.515 206 N N 1.300 119.895 118.700 -0.176 0.000 2.406 206 N HA 0.074 4.814 4.740 0.000 0.000 0.251 206 N C -2.172 173.257 175.510 -0.134 0.000 1.069 206 N CA -2.079 50.878 53.050 -0.155 0.000 0.947 206 N CB 1.341 39.699 38.487 -0.215 0.000 1.111 206 N HN -0.140 nan 8.380 nan 0.000 0.497 207 P HA 0.025 nan 4.420 nan 0.000 0.230 207 P C 0.771 178.134 177.300 0.105 0.000 1.158 207 P CA 0.871 63.954 63.100 -0.029 0.000 0.769 207 P CB 0.373 32.030 31.700 -0.072 0.000 0.807 208 R N -1.307 119.225 120.500 0.054 0.000 2.200 208 R HA 0.074 4.414 4.340 0.000 0.000 0.208 208 R C 0.325 176.724 176.300 0.166 0.000 1.033 208 R CA 0.278 56.451 56.100 0.123 0.000 1.000 208 R CB -0.289 30.021 30.300 0.018 0.000 0.906 208 R HN 0.233 nan 8.270 nan 0.000 0.462 209 N N 1.375 120.082 118.700 0.013 0.000 2.497 209 N HA -0.029 4.711 4.740 0.000 0.000 0.271 209 N C -0.863 174.573 175.510 -0.124 0.000 1.142 209 N CA 0.343 53.296 53.050 -0.163 0.000 0.965 209 N CB 0.724 38.949 38.487 -0.436 0.000 1.077 209 N HN 0.176 nan 8.380 nan 0.000 0.462 210 H N 2.829 121.590 119.070 -0.516 0.000 2.481 210 H HA 0.337 4.893 4.556 0.000 0.000 0.333 210 H C -1.146 173.820 175.328 -0.604 0.000 1.066 210 H CA -0.432 55.164 56.048 -0.754 0.000 1.209 210 H CB 0.473 29.607 29.762 -1.047 0.000 1.445 210 H HN 0.281 nan 8.280 nan 0.000 0.488 211 F N 3.874 123.536 119.950 -0.482 0.000 2.469 211 F HA 0.473 5.000 4.527 0.000 0.000 0.332 211 F C 0.464 176.120 175.800 -0.239 0.000 1.103 211 F CA -0.807 57.136 58.000 -0.095 0.000 0.979 211 F CB 1.560 40.671 39.000 0.185 0.000 1.137 211 F HN 0.401 nan 8.300 nan 0.000 0.463 212 R N 2.088 122.713 120.500 0.208 0.000 2.564 212 R HA 0.627 4.967 4.340 0.000 0.000 0.284 212 R C -1.909 174.455 176.300 0.107 0.000 1.031 212 R CA -0.492 55.666 56.100 0.097 0.000 0.904 212 R CB 1.659 32.007 30.300 0.080 0.000 1.199 212 R HN 0.894 nan 8.270 nan 0.000 0.443 213 c N 4.178 122.667 118.600 -0.186 0.000 2.273 213 c HA 0.476 5.046 4.570 0.000 0.000 0.328 213 c C -0.463 173.476 174.090 -0.251 0.000 1.275 213 c CA -0.183 55.821 56.329 -0.542 0.000 1.704 213 c CB 0.883 42.887 42.510 -0.843 0.000 2.326 213 c HN 0.929 nan 8.230 nan 0.000 0.517 214 Q N 4.105 123.814 119.800 -0.152 0.000 2.340 214 Q HA 0.740 5.080 4.340 0.000 0.000 0.268 214 Q C -1.635 174.321 176.000 -0.073 0.000 1.031 214 Q CA -0.482 55.276 55.803 -0.077 0.000 0.804 214 Q CB 1.933 30.668 28.738 -0.005 0.000 1.286 214 Q HN 0.692 nan 8.270 nan 0.000 0.448 215 V N 3.999 123.857 119.914 -0.092 0.000 2.483 215 V HA 0.302 4.422 4.120 0.000 0.000 0.297 215 V C -0.743 175.294 176.094 -0.095 0.000 1.027 215 V CA -0.690 61.552 62.300 -0.096 0.000 0.855 215 V CB 1.694 33.434 31.823 -0.138 0.000 0.995 215 V HN 0.787 nan 8.190 nan 0.000 0.424 216 Q N 3.710 123.455 119.800 -0.091 0.000 2.257 216 Q HA 0.565 4.906 4.340 0.000 0.000 0.255 216 Q C -1.478 174.370 176.000 -0.253 0.000 0.920 216 Q CA -0.485 55.200 55.803 -0.197 0.000 0.927 216 Q CB 1.496 30.096 28.738 -0.229 0.000 1.229 216 Q HN 0.663 nan 8.270 nan 0.000 0.433 217 F N 4.093 123.766 119.950 -0.462 0.000 2.469 217 F HA 0.465 4.992 4.527 0.000 0.000 0.332 217 F C -1.833 173.652 175.800 -0.525 0.000 1.103 217 F CA -0.766 57.012 58.000 -0.370 0.000 0.979 217 F CB 0.986 39.856 39.000 -0.216 0.000 1.137 217 F HN 0.504 nan 8.300 nan 0.000 0.463 218 Y N 5.153 124.775 120.300 -1.130 0.000 2.402 218 Y HA 0.592 5.143 4.550 0.000 0.000 0.332 218 Y C 0.537 175.816 175.900 -1.035 0.000 0.960 218 Y CA -0.425 57.169 58.100 -0.843 0.000 1.228 218 Y CB 1.323 39.352 38.460 -0.719 0.000 1.120 218 Y HN 0.787 nan 8.280 nan 0.000 0.491 219 G N 2.146 110.553 108.800 -0.655 0.000 3.341 219 G HA2 0.476 4.436 3.960 0.000 0.000 0.177 219 G HA3 0.476 4.436 3.960 0.000 0.000 0.177 219 G C -0.412 174.451 174.900 -0.061 0.000 1.236 219 G CA -0.985 43.936 45.100 -0.299 0.000 0.888 219 G HN 0.416 nan 8.290 nan 0.000 0.644 220 L N 1.338 122.547 121.223 -0.023 0.000 2.473 220 L HA 0.330 4.671 4.340 0.000 0.000 0.268 220 L C 1.105 177.966 176.870 -0.014 0.000 1.215 220 L CA -0.347 54.481 54.840 -0.020 0.000 0.823 220 L CB 0.896 42.911 42.059 -0.073 0.000 1.099 220 L HN 0.601 nan 8.230 nan 0.000 0.483 221 S N -0.428 115.280 115.700 0.013 0.000 2.758 221 S HA 0.169 4.639 4.470 0.000 0.000 0.292 221 S C 0.719 175.327 174.600 0.014 0.000 1.131 221 S CA -0.699 57.513 58.200 0.020 0.000 0.997 221 S CB 1.607 64.831 63.200 0.040 0.000 1.111 221 S HN 0.723 nan 8.310 nan 0.000 0.552 222 E N 0.535 120.745 120.200 0.017 0.000 2.110 222 E HA -0.249 4.101 4.350 0.000 0.000 0.193 222 E C 1.578 178.196 176.600 0.030 0.000 0.988 222 E CA 1.332 57.742 56.400 0.017 0.000 0.804 222 E CB -0.285 29.425 29.700 0.017 0.000 0.745 222 E HN 0.690 nan 8.360 nan 0.000 0.458 223 N N 0.947 119.667 118.700 0.033 0.000 2.309 223 N HA -0.090 4.650 4.740 0.000 0.000 0.182 223 N C -0.358 175.184 175.510 0.054 0.000 1.018 223 N CA 0.671 53.744 53.050 0.038 0.000 0.876 223 N CB 0.078 38.585 38.487 0.034 0.000 0.972 223 N HN 0.113 nan 8.380 nan 0.000 0.434 224 D N 1.189 121.626 120.400 0.062 0.000 2.458 224 D HA -0.051 4.590 4.640 0.000 0.000 0.243 224 D C 0.086 176.464 176.300 0.129 0.000 1.146 224 D CA 0.347 54.402 54.000 0.091 0.000 0.877 224 D CB 0.730 41.584 40.800 0.091 0.000 1.176 224 D HN 0.233 nan 8.370 nan 0.000 0.461 225 E N 1.939 122.224 120.200 0.142 0.000 2.354 225 E HA 0.218 4.568 4.350 0.000 0.000 0.269 225 E C -1.248 175.523 176.600 0.286 0.000 1.036 225 E CA -0.397 56.099 56.400 0.159 0.000 0.876 225 E CB 0.750 30.507 29.700 0.094 0.000 1.009 225 E HN 0.398 nan 8.360 nan 0.000 0.416 226 W N 4.497 125.800 121.300 0.005 0.000 3.405 226 W HA 0.226 4.887 4.660 0.000 0.000 0.329 226 W C -0.840 175.680 176.519 0.001 0.000 1.142 226 W CA -0.178 57.167 57.345 0.001 0.000 1.235 226 W CB 1.654 31.114 29.460 0.001 0.000 1.341 226 W HN 0.665 nan 8.180 nan 0.000 0.481 227 T N -0.110 114.197 114.554 -0.412 0.000 3.087 227 T HA 0.097 4.447 4.350 0.000 0.000 0.283 227 T C 0.256 174.708 174.700 -0.414 0.000 0.956 227 T CA -0.072 61.861 62.100 -0.278 0.000 0.894 227 T CB 0.729 69.498 68.868 -0.165 0.000 1.160 227 T HN 0.454 nan 8.240 nan 0.000 0.532 228 Q N 0.968 120.237 119.800 -0.885 0.000 2.492 228 Q HA 0.091 4.431 4.340 0.000 0.000 0.238 228 Q C 0.544 176.449 176.000 -0.159 0.000 1.045 228 Q CA -0.119 55.345 55.803 -0.565 0.000 0.934 228 Q CB 0.596 28.861 28.738 -0.789 0.000 1.276 228 Q HN 0.087 nan 8.270 nan 0.000 0.521 229 D N 1.133 121.510 120.400 -0.039 0.000 2.097 229 D HA -0.129 4.511 4.640 0.000 0.000 0.195 229 D C 0.436 176.830 176.300 0.156 0.000 0.989 229 D CA 1.077 55.111 54.000 0.056 0.000 0.827 229 D CB 0.028 40.852 40.800 0.040 0.000 0.966 229 D HN 0.553 nan 8.370 nan 0.000 0.456 230 R N 0.753 121.384 120.500 0.218 0.000 2.863 230 R HA 0.366 4.706 4.340 0.000 0.000 0.273 230 R C 0.072 176.570 176.300 0.331 0.000 1.057 230 R CA -0.373 55.881 56.100 0.256 0.000 1.191 230 R CB 0.318 30.784 30.300 0.276 0.000 1.104 230 R HN -0.147 nan 8.270 nan 0.000 0.519 231 A N 1.432 124.357 122.820 0.175 0.000 2.462 231 A HA 0.075 4.395 4.320 0.000 0.000 0.243 231 A C 0.059 177.559 177.584 -0.139 0.000 1.076 231 A CA -0.331 51.746 52.037 0.068 0.000 0.773 231 A CB 0.153 19.161 19.000 0.013 0.000 1.010 231 A HN 0.754 nan 8.150 nan 0.000 0.493 232 K N 2.656 122.822 120.400 -0.391 0.000 2.491 232 K HA 0.079 4.399 4.320 0.000 0.000 0.279 232 K C -2.175 174.039 176.600 -0.643 0.000 1.026 232 K CA -0.953 54.689 56.287 -1.074 0.000 1.070 232 K CB 0.272 32.359 32.500 -0.689 0.000 0.887 232 K HN 0.325 nan 8.250 nan 0.000 0.481 233 P HA -0.015 nan 4.420 nan 0.000 0.231 233 P C -0.493 176.754 177.300 -0.087 0.000 1.756 233 P CA -0.271 62.648 63.100 -0.302 0.000 0.990 233 P CB -0.164 31.352 31.700 -0.306 0.000 1.973 234 V N -1.691 118.160 119.914 -0.105 0.000 3.214 234 V HA 0.366 4.486 4.120 0.000 0.000 0.306 234 V C 0.558 176.676 176.094 0.040 0.000 1.078 234 V CA -0.365 61.907 62.300 -0.046 0.000 1.077 234 V CB 0.011 31.787 31.823 -0.078 0.000 1.121 234 V HN 0.074 nan 8.190 nan 0.000 0.468 235 T N 4.224 118.751 114.554 -0.046 0.000 2.934 235 T HA 0.381 4.732 4.350 0.000 0.000 0.306 235 T C -0.046 174.590 174.700 -0.105 0.000 1.042 235 T CA 0.488 62.495 62.100 -0.156 0.000 1.145 235 T CB -0.265 68.489 68.868 -0.189 0.000 0.982 235 T HN 1.071 nan 8.240 nan 0.000 0.544 236 Q N 1.445 121.175 119.800 -0.117 0.000 2.647 236 Q HA 0.517 4.857 4.340 0.000 0.000 0.283 236 Q C -1.787 174.144 176.000 -0.115 0.000 0.943 236 Q CA -0.994 54.756 55.803 -0.089 0.000 0.813 236 Q CB 1.022 29.746 28.738 -0.023 0.000 1.477 236 Q HN 0.511 nan 8.270 nan 0.000 0.393 237 I N 1.765 122.270 120.570 -0.110 0.000 2.321 237 I HA 0.461 4.631 4.170 0.000 0.000 0.291 237 I C -0.742 175.323 176.117 -0.088 0.000 0.998 237 I CA -1.025 60.209 61.300 -0.110 0.000 1.227 237 I CB 1.694 39.626 38.000 -0.115 0.000 1.368 237 I HN 0.379 nan 8.210 nan 0.000 0.466 238 V N 5.365 125.228 119.914 -0.086 0.000 2.628 238 V HA 0.702 4.822 4.120 0.000 0.000 0.306 238 V C -0.141 175.900 176.094 -0.088 0.000 1.045 238 V CA -0.373 61.880 62.300 -0.079 0.000 0.905 238 V CB 1.895 33.672 31.823 -0.076 0.000 0.997 238 V HN 0.891 nan 8.190 nan 0.000 0.436 239 S N 2.397 118.048 115.700 -0.081 0.000 2.596 239 S HA 0.968 5.438 4.470 0.000 0.000 0.270 239 S C -0.827 173.729 174.600 -0.073 0.000 1.155 239 S CA -0.254 57.891 58.200 -0.091 0.000 0.827 239 S CB 2.131 65.270 63.200 -0.101 0.000 1.130 239 S HN 1.611 nan 8.310 nan 0.000 0.467 240 A N 0.661 123.431 122.820 -0.084 0.000 2.515 240 A HA 0.945 5.265 4.320 0.000 0.000 0.296 240 A C -0.700 176.851 177.584 -0.056 0.000 1.094 240 A CA -0.726 51.274 52.037 -0.062 0.000 0.718 240 A CB 1.550 20.504 19.000 -0.077 0.000 1.307 240 A HN 1.140 nan 8.150 nan 0.000 0.408 241 E N -0.304 119.878 120.200 -0.029 0.000 2.456 241 E HA 0.851 5.202 4.350 0.000 0.000 0.276 241 E C -0.758 175.836 176.600 -0.010 0.000 0.981 241 E CA -0.945 55.410 56.400 -0.075 0.000 0.814 241 E CB 2.105 31.732 29.700 -0.121 0.000 1.382 241 E HN 1.725 nan 8.360 nan 0.000 0.459 242 A N 0.105 122.882 122.820 -0.071 0.000 2.594 242 A HA 0.525 4.845 4.320 0.000 0.000 0.296 242 A C -2.309 175.342 177.584 0.112 0.000 1.056 242 A CA -0.939 51.187 52.037 0.147 0.000 0.693 242 A CB 0.595 19.757 19.000 0.270 0.000 1.278 242 A HN 0.547 nan 8.150 nan 0.000 0.408 243 W N 0.768 122.194 121.300 0.210 0.000 2.578 243 W HA 0.596 5.256 4.660 0.000 0.000 0.353 243 W C 0.956 177.403 176.519 -0.120 0.000 1.088 243 W CA 0.306 57.750 57.345 0.165 0.000 1.235 243 W CB 1.353 30.859 29.460 0.077 0.000 1.362 243 W HN 1.163 nan 8.180 nan 0.000 0.592 244 G N 1.510 110.347 108.800 0.062 0.000 2.562 244 G HA2 0.248 4.208 3.960 0.000 0.000 0.233 244 G HA3 0.248 4.208 3.960 0.000 0.000 0.233 244 G C -0.758 173.705 174.900 -0.728 0.000 1.266 244 G CA -0.508 44.182 45.100 -0.684 0.000 0.852 244 G HN 0.483 nan 8.290 nan 0.000 0.581 245 R N 1.355 121.171 120.500 -1.141 0.000 2.476 245 R HA 0.564 4.905 4.340 0.000 0.000 0.305 245 R C 0.376 176.483 176.300 -0.322 0.000 0.965 245 R CA -0.586 55.216 56.100 -0.497 0.000 0.867 245 R CB 1.166 31.328 30.300 -0.229 0.000 1.176 245 R HN 0.695 nan 8.270 nan 0.000 0.447 246 A N 0.000 122.719 122.820 -0.169 0.000 2.254 246 A HA 0.000 4.320 4.320 0.000 0.000 0.244 246 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 246 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 246 A HN 0.000 nan 8.150 nan 0.000 0.486