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 1zxq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFEVHVRPK KLAVEPKGSL EVNcSTTcNQ PEVGGLETSL NKILLDEQAQ DATA SEQUENCE WKHYLVSNIS HDTVLQcHFT cSGKQESMNS NVSVYQPPRQ VILTLQPTLV DATA SEQUENCE AVGKSFTIEc RVPTVEPLDS LTLFLFRGNE TLHYETFGKA APAPQEATAT DATA SEQUENCE FNSTADREDG HRNFScLAVL DLMSRGGNIF HKHSAPKMLE IY 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.686 176.600 0.143 0.000 0.988 1 K CA 0.000 56.323 56.287 0.060 0.000 0.838 1 K CB 0.000 32.516 32.500 0.027 0.000 1.064 2 V N 1.915 121.921 119.914 0.153 0.000 2.485 2 V HA 0.530 4.650 4.120 0.000 0.000 0.287 2 V C -0.236 176.035 176.094 0.294 0.000 1.022 2 V CA 0.054 62.477 62.300 0.205 0.000 1.067 2 V CB -0.799 31.086 31.823 0.104 0.000 0.967 2 V HN 0.582 nan 8.190 nan 0.000 0.479 3 F N 2.034 121.996 119.950 0.019 0.000 2.620 3 F HA 0.983 5.510 4.527 0.000 0.000 0.320 3 F C -0.467 175.340 175.800 0.011 0.000 1.069 3 F CA -1.979 56.032 58.000 0.018 0.000 0.953 3 F CB 1.452 40.461 39.000 0.015 0.000 1.322 3 F HN 0.525 nan 8.300 nan 0.000 0.479 4 E N 0.470 120.602 120.200 -0.113 0.000 2.281 4 E HA 0.772 5.122 4.350 0.000 0.000 0.262 4 E C -1.495 174.929 176.600 -0.293 0.000 0.933 4 E CA -1.220 54.997 56.400 -0.306 0.000 0.809 4 E CB 2.729 32.320 29.700 -0.182 0.000 1.242 4 E HN 0.524 nan 8.360 nan 0.000 0.418 5 V N 1.804 121.472 119.914 -0.410 0.000 2.709 5 V HA 0.385 4.505 4.120 0.000 0.000 0.308 5 V C -0.824 175.050 176.094 -0.367 0.000 1.062 5 V CA -0.804 61.411 62.300 -0.143 0.000 0.901 5 V CB 1.596 33.431 31.823 0.019 0.000 1.003 5 V HN 0.641 nan 8.190 nan 0.000 0.425 6 H N 2.222 121.362 119.070 0.115 0.000 2.865 6 H HA 0.782 5.338 4.556 -0.000 0.000 0.372 6 H C -1.333 174.063 175.328 0.113 0.000 1.173 6 H CA -0.620 55.477 56.048 0.083 0.000 1.147 6 H CB 2.613 32.412 29.762 0.061 0.000 1.805 6 H HN 0.448 nan 8.280 nan 0.000 0.553 7 V N 1.751 121.781 119.914 0.194 0.000 2.709 7 V HA 0.496 4.616 4.120 0.000 0.000 0.308 7 V C -0.118 176.045 176.094 0.114 0.000 1.062 7 V CA -1.024 61.360 62.300 0.141 0.000 0.901 7 V CB 2.165 34.039 31.823 0.085 0.000 1.003 7 V HN 0.571 nan 8.190 nan 0.000 0.425 8 R N 3.970 124.531 120.500 0.101 0.000 2.513 8 R HA 0.577 4.917 4.340 0.000 0.000 0.301 8 R C -2.979 173.361 176.300 0.067 0.000 0.968 8 R CA -2.139 54.003 56.100 0.069 0.000 0.872 8 R CB 2.829 33.159 30.300 0.049 0.000 1.177 8 R HN 0.500 nan 8.270 nan 0.000 0.444 9 P HA 0.295 nan 4.420 nan 0.000 0.288 9 P C 0.004 177.329 177.300 0.041 0.000 1.267 9 P CA -0.521 62.604 63.100 0.042 0.000 0.815 9 P CB 1.647 33.369 31.700 0.036 0.000 0.989 10 K N 1.674 122.099 120.400 0.041 0.000 2.211 10 K HA -0.114 4.207 4.320 0.000 0.000 0.204 10 K C 0.843 177.460 176.600 0.029 0.000 1.047 10 K CA 1.498 57.807 56.287 0.038 0.000 0.935 10 K CB -0.018 32.505 32.500 0.037 0.000 0.728 10 K HN 0.559 nan 8.250 nan 0.000 0.452 11 K N -0.825 119.591 120.400 0.027 0.000 2.578 11 K HA 0.434 4.754 4.320 0.000 0.000 0.269 11 K C -1.797 174.820 176.600 0.028 0.000 0.941 11 K CA -0.981 55.321 56.287 0.025 0.000 0.847 11 K CB 1.397 33.910 32.500 0.021 0.000 1.397 11 K HN -0.096 nan 8.250 nan 0.000 0.422 12 L N 0.872 122.116 121.223 0.035 0.000 2.591 12 L HA 0.690 5.030 4.340 0.000 0.000 0.257 12 L C -1.859 175.049 176.870 0.064 0.000 0.935 12 L CA -0.189 54.677 54.840 0.044 0.000 0.873 12 L CB 2.417 44.505 42.059 0.048 0.000 1.397 12 L HN 1.016 nan 8.230 nan 0.000 0.414 13 A N 3.284 126.152 122.820 0.079 0.000 2.317 13 A HA 0.866 5.186 4.320 0.000 0.000 0.327 13 A C -0.931 176.819 177.584 0.275 0.000 1.178 13 A CA -0.008 52.118 52.037 0.149 0.000 0.817 13 A CB 1.376 20.408 19.000 0.054 0.000 1.189 13 A HN 1.439 nan 8.150 nan 0.000 0.489 14 V N 0.048 120.142 119.914 0.301 0.000 3.114 14 V HA 0.658 4.778 4.120 0.000 0.000 0.308 14 V C -0.512 175.570 176.094 -0.020 0.000 1.168 14 V CA -0.858 61.568 62.300 0.209 0.000 1.015 14 V CB 1.466 33.338 31.823 0.081 0.000 1.050 14 V HN 0.938 nan 8.190 nan 0.000 0.433 15 E N 2.240 122.280 120.200 -0.267 0.000 2.345 15 E HA 0.413 4.763 4.350 0.000 0.000 0.259 15 E C -2.528 173.933 176.600 -0.231 0.000 1.117 15 E CA -1.900 54.219 56.400 -0.469 0.000 0.913 15 E CB 0.914 30.305 29.700 -0.513 0.000 1.057 15 E HN 0.628 nan 8.360 nan 0.000 0.432 16 P HA -0.089 nan 4.420 nan 0.000 0.262 16 P C -0.843 176.390 177.300 -0.111 0.000 1.182 16 P CA 0.902 63.920 63.100 -0.136 0.000 0.761 16 P CB 0.325 31.951 31.700 -0.124 0.000 0.795 17 K N -0.168 120.178 120.400 -0.090 0.000 3.446 17 K HA -0.138 4.182 4.320 0.000 0.000 0.312 17 K C 0.968 177.532 176.600 -0.060 0.000 1.329 17 K CA 0.790 57.035 56.287 -0.070 0.000 0.935 17 K CB -1.972 30.492 32.500 -0.061 0.000 1.281 17 K HN 0.719 nan 8.250 nan 0.000 0.457 18 G N 0.694 109.455 108.800 -0.065 0.000 2.553 18 G HA2 0.537 4.497 3.960 0.000 0.000 0.278 18 G HA3 0.537 4.497 3.960 0.000 0.000 0.278 18 G C -0.036 174.848 174.900 -0.027 0.000 1.349 18 G CA 0.337 45.411 45.100 -0.043 0.000 1.037 18 G HN 0.371 nan 8.290 nan 0.000 0.508 19 S N -1.890 113.806 115.700 -0.008 0.000 2.656 19 S HA 0.760 5.230 4.470 0.000 0.000 0.273 19 S C -0.983 173.624 174.600 0.011 0.000 1.168 19 S CA -0.268 57.930 58.200 -0.003 0.000 0.817 19 S CB 1.547 64.746 63.200 -0.002 0.000 1.146 19 S HN 1.821 nan 8.310 nan 0.000 0.475 20 L N -1.982 119.246 121.223 0.008 0.000 2.710 20 L HA 0.755 5.096 4.340 0.000 0.000 0.260 20 L C -1.611 175.257 176.870 -0.003 0.000 0.993 20 L CA -0.916 53.932 54.840 0.014 0.000 0.877 20 L CB 1.705 43.776 42.059 0.021 0.000 1.461 20 L HN 0.747 nan 8.230 nan 0.000 0.413 21 E N 1.332 121.530 120.200 -0.003 0.000 2.191 21 E HA 0.664 5.014 4.350 0.000 0.000 0.278 21 E C -1.274 175.300 176.600 -0.044 0.000 0.972 21 E CA -0.987 55.371 56.400 -0.069 0.000 0.804 21 E CB 2.785 32.471 29.700 -0.024 0.000 1.110 21 E HN 0.470 nan 8.360 nan 0.000 0.394 22 V N 2.826 122.688 119.914 -0.088 0.000 2.588 22 V HA 0.291 4.411 4.120 0.000 0.000 0.304 22 V C -0.387 175.760 176.094 0.088 0.000 1.042 22 V CA -1.042 61.269 62.300 0.018 0.000 0.877 22 V CB 1.825 33.660 31.823 0.020 0.000 0.996 22 V HN 0.563 nan 8.190 nan 0.000 0.425 23 N N 2.585 121.392 118.700 0.178 0.000 2.511 23 N HA 0.288 5.028 4.740 0.000 0.000 0.249 23 N C -1.057 174.603 175.510 0.250 0.000 0.971 23 N CA -0.206 53.008 53.050 0.272 0.000 0.938 23 N CB 1.446 40.049 38.487 0.194 0.000 1.131 23 N HN 0.809 nan 8.380 nan 0.000 0.505 24 c N 4.305 123.111 118.600 0.344 0.000 2.239 24 c HA 0.768 5.338 4.570 0.000 0.000 0.325 24 c C 0.335 174.778 174.090 0.588 0.000 1.231 24 c CA -0.276 56.273 56.329 0.365 0.000 1.652 24 c CB -1.742 40.927 42.510 0.264 0.000 2.284 24 c HN 0.738 nan 8.230 nan 0.000 0.499 25 S N 4.269 120.288 115.700 0.532 0.000 2.671 25 S HA 0.879 5.349 4.470 0.000 0.000 0.299 25 S C -0.560 174.208 174.600 0.280 0.000 1.116 25 S CA -0.532 57.937 58.200 0.447 0.000 0.912 25 S CB 1.947 65.321 63.200 0.289 0.000 1.130 25 S HN 0.870 nan 8.310 nan 0.000 0.501 26 T N -0.659 113.840 114.554 -0.090 0.000 2.843 26 T HA 0.562 4.912 4.350 0.000 0.000 0.302 26 T C 0.742 175.449 174.700 0.012 0.000 1.232 26 T CA 0.112 62.155 62.100 -0.096 0.000 1.009 26 T CB 1.357 69.899 68.868 -0.542 0.000 1.254 26 T HN 0.980 nan 8.240 nan 0.000 0.504 27 T N -0.738 113.893 114.554 0.129 0.000 3.065 27 T HA 0.144 4.494 4.350 0.000 0.000 0.252 27 T C 1.331 176.087 174.700 0.093 0.000 1.099 27 T CA -0.011 62.163 62.100 0.123 0.000 1.063 27 T CB -0.766 68.196 68.868 0.157 0.000 0.948 27 T HN 0.641 nan 8.240 nan 0.000 0.506 28 c N 3.288 121.959 118.600 0.119 0.000 2.633 28 c HA 0.205 4.775 4.570 0.000 0.000 0.415 28 c C 1.859 175.903 174.090 -0.077 0.000 1.393 28 c CA -0.532 55.786 56.329 -0.019 0.000 1.700 28 c CB -1.016 41.428 42.510 -0.109 0.000 2.541 28 c HN 0.448 nan 8.230 nan 0.000 0.603 29 N N 2.368 121.028 118.700 -0.068 0.000 2.106 29 N HA -0.050 4.690 4.740 0.000 0.000 0.188 29 N C 0.163 175.631 175.510 -0.070 0.000 1.029 29 N CA 1.309 54.324 53.050 -0.059 0.000 0.848 29 N CB -0.019 38.443 38.487 -0.043 0.000 1.007 29 N HN 0.736 nan 8.380 nan 0.000 0.423 30 Q N 0.884 120.640 119.800 -0.074 0.000 2.674 30 Q HA 0.352 4.692 4.340 0.000 0.000 0.249 30 Q C -2.511 173.458 176.000 -0.052 0.000 1.011 30 Q CA -1.491 54.278 55.803 -0.056 0.000 0.734 30 Q CB 2.120 30.831 28.738 -0.045 0.000 1.201 30 Q HN 0.247 nan 8.270 nan 0.000 0.498 31 P HA 0.132 nan 4.420 nan 0.000 0.276 31 P C 0.031 177.374 177.300 0.072 0.000 1.235 31 P CA -0.031 63.097 63.100 0.047 0.000 0.772 31 P CB 1.294 33.113 31.700 0.198 0.000 0.871 32 E N 0.877 121.109 120.200 0.054 0.000 2.152 32 E HA 0.018 4.368 4.350 0.000 0.000 0.192 32 E C 0.346 176.998 176.600 0.087 0.000 0.983 32 E CA 0.737 57.167 56.400 0.050 0.000 0.818 32 E CB 0.064 29.783 29.700 0.031 0.000 0.758 32 E HN 0.246 nan 8.360 nan 0.000 0.467 33 V N -0.186 119.811 119.914 0.139 0.000 2.876 33 V HA 0.732 4.852 4.120 0.000 0.000 0.312 33 V C -0.093 176.097 176.094 0.159 0.000 1.085 33 V CA -0.750 61.635 62.300 0.141 0.000 0.945 33 V CB 2.057 33.978 31.823 0.164 0.000 1.017 33 V HN 0.191 nan 8.190 nan 0.000 0.428 34 G N 0.709 109.481 108.800 -0.046 0.000 2.750 34 G HA2 0.729 4.689 3.960 0.000 0.000 0.298 34 G HA3 0.729 4.689 3.960 0.000 0.000 0.298 34 G C -0.697 173.854 174.900 -0.582 0.000 1.412 34 G CA 0.215 45.027 45.100 -0.480 0.000 1.078 34 G HN 1.291 nan 8.290 nan 0.000 0.573 35 G N -0.690 107.522 108.800 -0.981 0.000 2.466 35 G HA2 0.617 4.577 3.960 0.000 0.000 0.291 35 G HA3 0.617 4.577 3.960 0.000 0.000 0.291 35 G C -2.238 172.326 174.900 -0.560 0.000 1.460 35 G CA -0.717 44.070 45.100 -0.522 0.000 0.791 35 G HN 1.328 nan 8.290 nan 0.000 0.505 36 L N 0.720 121.676 121.223 -0.445 0.000 2.319 36 L HA 0.700 5.040 4.340 0.000 0.000 0.281 36 L C -0.648 176.022 176.870 -0.333 0.000 1.005 36 L CA -0.767 53.775 54.840 -0.498 0.000 0.828 36 L CB 1.526 42.992 42.059 -0.988 0.000 1.227 36 L HN 0.424 nan 8.230 nan 0.000 0.415 37 E N 3.003 123.134 120.200 -0.114 0.000 2.197 37 E HA 0.592 4.942 4.350 0.000 0.000 0.281 37 E C -0.506 176.044 176.600 -0.084 0.000 0.995 37 E CA -0.200 56.167 56.400 -0.055 0.000 0.808 37 E CB 1.792 31.503 29.700 0.017 0.000 1.093 37 E HN 0.587 nan 8.360 nan 0.000 0.394 38 T N -0.627 113.882 114.554 -0.076 0.000 2.830 38 T HA 0.193 4.543 4.350 0.000 0.000 0.322 38 T C 0.315 174.993 174.700 -0.037 0.000 1.501 38 T CA -0.284 61.779 62.100 -0.062 0.000 1.036 38 T CB 0.728 69.542 68.868 -0.090 0.000 1.379 38 T HN 0.269 nan 8.240 nan 0.000 0.493 39 S N 2.146 117.833 115.700 -0.022 0.000 2.558 39 S HA 0.333 4.803 4.470 0.000 0.000 0.217 39 S C 0.831 175.419 174.600 -0.020 0.000 0.975 39 S CA -0.250 57.944 58.200 -0.010 0.000 0.912 39 S CB -0.501 62.706 63.200 0.013 0.000 0.776 39 S HN 0.568 nan 8.310 nan 0.000 0.526 40 L N 1.615 122.817 121.223 -0.034 0.000 2.469 40 L HA 0.391 4.731 4.340 0.000 0.000 0.253 40 L C 0.421 177.275 176.870 -0.027 0.000 1.143 40 L CA -1.007 53.809 54.840 -0.041 0.000 0.804 40 L CB 0.183 42.211 42.059 -0.052 0.000 1.214 40 L HN 0.066 nan 8.230 nan 0.000 0.476 41 N N 1.616 120.304 118.700 -0.021 0.000 2.518 41 N HA 0.197 4.937 4.740 0.000 0.000 0.266 41 N C -0.890 174.623 175.510 0.006 0.000 1.196 41 N CA -0.029 53.019 53.050 -0.004 0.000 0.947 41 N CB 0.901 39.387 38.487 -0.002 0.000 1.098 41 N HN 0.469 nan 8.380 nan 0.000 0.450 42 K N 0.515 120.935 120.400 0.032 0.000 2.502 42 K HA 0.546 4.866 4.320 0.000 0.000 0.257 42 K C -1.354 175.321 176.600 0.126 0.000 0.938 42 K CA -0.787 55.547 56.287 0.078 0.000 0.819 42 K CB 1.657 34.197 32.500 0.067 0.000 1.333 42 K HN 0.154 nan 8.250 nan 0.000 0.434 43 I N 3.279 123.935 120.570 0.144 0.000 2.439 43 I HA 0.197 4.367 4.170 0.000 0.000 0.285 43 I C -0.798 175.354 176.117 0.058 0.000 1.021 43 I CA -0.929 60.425 61.300 0.090 0.000 1.091 43 I CB 1.360 39.390 38.000 0.049 0.000 1.242 43 I HN 0.716 nan 8.210 nan 0.000 0.439 44 L N 7.199 128.392 121.223 -0.051 0.000 2.385 44 L HA 0.227 4.567 4.340 0.000 0.000 0.281 44 L C 0.641 177.433 176.870 -0.130 0.000 1.106 44 L CA 0.577 55.221 54.840 -0.326 0.000 0.856 44 L CB 0.351 42.170 42.059 -0.399 0.000 1.186 44 L HN 0.568 nan 8.230 nan 0.000 0.453 45 L N 2.841 124.024 121.223 -0.066 0.000 2.127 45 L HA 0.242 4.582 4.340 0.000 0.000 0.203 45 L C 0.143 177.075 176.870 0.103 0.000 1.080 45 L CA 0.550 55.429 54.840 0.065 0.000 0.768 45 L CB -0.114 42.053 42.059 0.180 0.000 0.924 45 L HN 0.675 nan 8.230 nan 0.000 0.444 46 D N -1.308 119.182 120.400 0.149 0.000 2.685 46 D HA 0.261 4.901 4.640 0.000 0.000 0.236 46 D C -1.523 174.859 176.300 0.136 0.000 1.233 46 D CA -0.485 53.611 54.000 0.160 0.000 0.760 46 D CB 1.546 42.525 40.800 0.297 0.000 1.410 46 D HN 0.229 nan 8.370 nan 0.000 0.439 47 E N 0.769 120.822 120.200 -0.246 0.000 2.449 47 E HA 0.714 5.064 4.350 0.000 0.000 0.278 47 E C -1.096 174.875 176.600 -1.048 0.000 0.992 47 E CA -0.850 55.169 56.400 -0.636 0.000 0.807 47 E CB 2.367 31.891 29.700 -0.293 0.000 1.350 47 E HN 0.172 nan 8.360 nan 0.000 0.462 48 Q N -0.545 118.505 119.800 -1.250 0.000 2.943 48 Q HA 0.639 4.979 4.340 0.000 0.000 0.328 48 Q C -0.042 175.657 176.000 -0.502 0.000 0.934 48 Q CA 0.197 55.454 55.803 -0.910 0.000 0.782 48 Q CB 1.496 29.509 28.738 -1.208 0.000 1.470 48 Q HN 0.654 nan 8.270 nan 0.000 0.503 49 A N -0.005 122.631 122.820 -0.307 0.000 2.014 49 A HA -0.071 4.249 4.320 0.000 0.000 0.218 49 A C 0.842 178.338 177.584 -0.148 0.000 1.163 49 A CA 1.338 53.276 52.037 -0.164 0.000 0.652 49 A CB -0.174 18.759 19.000 -0.111 0.000 0.808 49 A HN 0.573 nan 8.150 nan 0.000 0.449 50 Q N -0.761 118.939 119.800 -0.167 0.000 2.188 50 Q HA 0.203 4.543 4.340 0.000 0.000 0.212 50 Q C -0.713 175.348 176.000 0.101 0.000 0.846 50 Q CA -0.312 55.428 55.803 -0.106 0.000 0.989 50 Q CB 0.353 29.095 28.738 0.007 0.000 1.114 50 Q HN 0.902 nan 8.270 nan 0.000 0.488 51 W N -1.217 120.120 121.300 0.062 0.000 3.173 51 W HA 0.501 5.161 4.660 0.000 0.000 0.313 51 W C -2.115 174.551 176.519 0.245 0.000 1.228 51 W CA -0.840 56.630 57.345 0.209 0.000 1.185 51 W CB 0.502 30.039 29.460 0.128 0.000 1.390 51 W HN -0.310 nan 8.180 nan 0.000 0.568 52 K N 1.657 122.507 120.400 0.750 0.000 2.501 52 K HA 0.339 4.659 4.320 0.000 0.000 0.252 52 K C -1.745 175.189 176.600 0.557 0.000 0.934 52 K CA -0.948 55.623 56.287 0.472 0.000 0.797 52 K CB 2.890 35.536 32.500 0.243 0.000 1.270 52 K HN 0.518 nan 8.250 nan 0.000 0.431 53 H N 2.042 121.301 119.070 0.314 0.000 2.589 53 H HA 0.423 4.979 4.556 0.000 0.000 0.335 53 H C -1.631 173.744 175.328 0.078 0.000 1.019 53 H CA -0.326 55.868 56.048 0.244 0.000 1.213 53 H CB 0.500 30.410 29.762 0.247 0.000 1.472 53 H HN 0.425 nan 8.280 nan 0.000 0.508 54 Y N 3.107 123.271 120.300 -0.225 0.000 2.598 54 Y HA 0.376 4.926 4.550 0.000 0.000 0.340 54 Y C -0.952 174.799 175.900 -0.248 0.000 1.038 54 Y CA -1.276 56.732 58.100 -0.153 0.000 1.100 54 Y CB 1.676 40.092 38.460 -0.073 0.000 1.281 54 Y HN 0.565 nan 8.280 nan 0.000 0.488 55 L N 2.123 123.372 121.223 0.045 0.000 2.319 55 L HA 0.748 5.088 4.340 0.000 0.000 0.281 55 L C -1.518 175.373 176.870 0.035 0.000 1.005 55 L CA -0.542 54.297 54.840 -0.002 0.000 0.828 55 L CB 0.937 43.001 42.059 0.008 0.000 1.227 55 L HN 0.403 nan 8.230 nan 0.000 0.415 56 V N 4.328 124.247 119.914 0.009 0.000 2.472 56 V HA 0.813 4.933 4.120 0.000 0.000 0.290 56 V C 0.173 176.261 176.094 -0.010 0.000 1.037 56 V CA -0.000 62.297 62.300 -0.006 0.000 0.908 56 V CB 1.466 33.270 31.823 -0.032 0.000 0.985 56 V HN 0.980 nan 8.190 nan 0.000 0.454 57 S N 2.595 118.286 115.700 -0.014 0.000 2.661 57 S HA 0.645 5.115 4.470 0.000 0.000 0.285 57 S C -0.263 174.315 174.600 -0.036 0.000 1.138 57 S CA -0.737 57.451 58.200 -0.020 0.000 0.855 57 S CB 1.454 64.648 63.200 -0.009 0.000 1.136 57 S HN 0.942 nan 8.310 nan 0.000 0.484 58 N N -0.202 118.474 118.700 -0.040 0.000 2.708 58 N HA -0.140 4.600 4.740 0.000 0.000 0.255 58 N C -1.145 174.314 175.510 -0.085 0.000 1.046 58 N CA 0.482 53.498 53.050 -0.056 0.000 0.715 58 N CB -1.616 36.843 38.487 -0.047 0.000 0.895 58 N HN 0.713 nan 8.380 nan 0.000 0.545 59 I N 0.677 121.195 120.570 -0.087 0.000 2.396 59 I HA 0.085 4.255 4.170 0.000 0.000 0.289 59 I C 1.510 177.537 176.117 -0.150 0.000 1.056 59 I CA 0.258 61.486 61.300 -0.120 0.000 1.365 59 I CB 1.142 39.098 38.000 -0.073 0.000 1.407 59 I HN 0.500 nan 8.210 nan 0.000 0.509 60 S N 4.944 120.491 115.700 -0.255 0.000 2.524 60 S HA 0.171 4.641 4.470 0.000 0.000 0.222 60 S C 0.316 174.833 174.600 -0.138 0.000 1.040 60 S CA -0.187 57.885 58.200 -0.213 0.000 0.915 60 S CB 0.118 63.201 63.200 -0.195 0.000 0.831 60 S HN 0.769 nan 8.310 nan 0.000 0.492 61 H N -1.028 118.030 119.070 -0.019 0.000 2.990 61 H HA 0.498 5.054 4.556 0.000 0.000 0.336 61 H C -1.874 173.451 175.328 -0.004 0.000 1.306 61 H CA -0.998 55.042 56.048 -0.013 0.000 1.118 61 H CB -0.040 29.714 29.762 -0.013 0.000 1.856 61 H HN -0.074 nan 8.280 nan 0.000 0.538 62 D N 0.950 121.482 120.400 0.219 0.000 2.515 62 D HA 0.191 4.831 4.640 0.000 0.000 0.232 62 D C 0.081 176.495 176.300 0.191 0.000 1.157 62 D CA 1.284 55.369 54.000 0.141 0.000 0.871 62 D CB 0.861 41.712 40.800 0.085 0.000 1.200 62 D HN 0.538 nan 8.370 nan 0.000 0.466 63 T N -0.200 114.417 114.554 0.105 0.000 2.830 63 T HA 0.449 4.799 4.350 0.000 0.000 0.322 63 T C -1.774 172.950 174.700 0.040 0.000 1.501 63 T CA -0.719 61.433 62.100 0.087 0.000 1.036 63 T CB 1.271 70.181 68.868 0.069 0.000 1.379 63 T HN 0.092 nan 8.240 nan 0.000 0.493 64 V N 4.298 124.228 119.914 0.026 0.000 2.555 64 V HA 0.807 4.927 4.120 0.000 0.000 0.302 64 V C -1.662 174.429 176.094 -0.006 0.000 1.038 64 V CA -0.772 61.534 62.300 0.009 0.000 0.887 64 V CB 1.421 33.248 31.823 0.007 0.000 0.991 64 V HN 0.762 nan 8.190 nan 0.000 0.434 65 L N 5.918 127.132 121.223 -0.014 0.000 2.296 65 L HA 0.560 4.900 4.340 0.000 0.000 0.286 65 L C -0.015 176.837 176.870 -0.029 0.000 1.023 65 L CA 0.253 55.071 54.840 -0.037 0.000 0.812 65 L CB 1.338 43.369 42.059 -0.047 0.000 1.223 65 L HN 0.771 nan 8.230 nan 0.000 0.421 66 Q N 3.147 122.928 119.800 -0.032 0.000 2.400 66 Q HA 0.259 4.599 4.340 0.000 0.000 0.255 66 Q C -1.024 174.991 176.000 0.024 0.000 1.008 66 Q CA -0.341 55.462 55.803 -0.000 0.000 0.841 66 Q CB 1.353 30.093 28.738 0.003 0.000 1.220 66 Q HN 0.775 nan 8.270 nan 0.000 0.474 67 c N 6.271 124.878 118.600 0.011 0.000 2.325 67 c HA 0.631 5.201 4.570 0.000 0.000 0.347 67 c C -0.717 173.393 174.090 0.033 0.000 1.263 67 c CA -0.183 56.130 56.329 -0.027 0.000 1.806 67 c CB -0.956 41.559 42.510 0.008 0.000 2.405 67 c HN 1.021 nan 8.230 nan 0.000 0.537 68 H N 2.530 121.487 119.070 -0.189 0.000 2.961 68 H HA 0.828 5.384 4.556 0.000 0.000 0.371 68 H C -1.653 173.486 175.328 -0.316 0.000 1.190 68 H CA -0.921 55.044 56.048 -0.137 0.000 1.138 68 H CB 0.939 30.656 29.762 -0.075 0.000 1.816 68 H HN 0.469 nan 8.280 nan 0.000 0.551 69 F N 0.379 120.477 119.950 0.247 0.000 2.591 69 F HA 0.490 5.017 4.527 -0.000 0.000 0.309 69 F C -0.577 175.449 175.800 0.376 0.000 1.098 69 F CA -0.572 57.586 58.000 0.264 0.000 0.937 69 F CB 3.062 42.246 39.000 0.308 0.000 1.250 69 F HN 0.678 nan 8.300 nan 0.000 0.447 70 T N 1.915 116.736 114.554 0.445 0.000 2.770 70 T HA 0.403 4.753 4.350 0.000 0.000 0.283 70 T C -1.257 173.470 174.700 0.045 0.000 0.988 70 T CA -0.378 61.885 62.100 0.272 0.000 0.957 70 T CB 1.033 70.010 68.868 0.181 0.000 0.930 70 T HN 0.659 nan 8.240 nan 0.000 0.443 71 c N 3.250 121.685 118.600 -0.276 0.000 2.340 71 c HA 0.513 5.083 4.570 0.000 0.000 0.323 71 c C 0.865 174.750 174.090 -0.342 0.000 1.260 71 c CA -0.279 55.716 56.329 -0.556 0.000 1.464 71 c CB -0.357 41.232 42.510 -1.535 0.000 2.156 71 c HN 1.079 nan 8.230 nan 0.000 0.476 72 S N 3.477 119.063 115.700 -0.190 0.000 3.491 72 S HA -0.170 4.300 4.470 0.000 0.000 0.371 72 S C 1.182 175.749 174.600 -0.056 0.000 0.980 72 S CA 1.636 59.773 58.200 -0.105 0.000 1.204 72 S CB -1.488 61.650 63.200 -0.104 0.000 0.915 72 S HN 2.316 nan 8.310 nan 0.000 0.482 73 G N 0.083 108.867 108.800 -0.027 0.000 2.179 73 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 73 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 73 G C -0.134 174.792 174.900 0.042 0.000 0.977 73 G CA 0.791 45.897 45.100 0.011 0.000 0.641 73 G HN 0.840 nan 8.290 nan 0.000 0.533 74 K N 0.687 121.119 120.400 0.053 0.000 2.235 74 K HA 0.535 4.855 4.320 0.000 0.000 0.266 74 K C -0.056 176.719 176.600 0.291 0.000 0.980 74 K CA -0.654 55.724 56.287 0.153 0.000 0.849 74 K CB 0.819 33.439 32.500 0.199 0.000 1.098 74 K HN 0.269 nan 8.250 nan 0.000 0.445 75 Q N 3.556 123.506 119.800 0.248 0.000 2.271 75 Q HA 0.174 4.514 4.340 0.000 0.000 0.258 75 Q C -0.980 175.147 176.000 0.213 0.000 0.936 75 Q CA -0.530 55.442 55.803 0.282 0.000 0.909 75 Q CB 1.265 30.094 28.738 0.151 0.000 1.253 75 Q HN 0.536 nan 8.270 nan 0.000 0.440 76 E N 1.318 121.623 120.200 0.175 0.000 2.299 76 E HA 0.579 4.929 4.350 0.000 0.000 0.265 76 E C -1.272 175.322 176.600 -0.010 0.000 0.911 76 E CA -0.384 55.950 56.400 -0.111 0.000 0.789 76 E CB 2.242 31.549 29.700 -0.655 0.000 1.246 76 E HN 0.803 nan 8.360 nan 0.000 0.427 77 S N 0.357 116.028 115.700 -0.047 0.000 2.611 77 S HA 0.757 5.227 4.470 0.000 0.000 0.268 77 S C -0.832 173.751 174.600 -0.029 0.000 1.156 77 S CA -0.946 57.259 58.200 0.008 0.000 0.817 77 S CB 1.776 65.001 63.200 0.043 0.000 1.122 77 S HN 0.466 nan 8.310 nan 0.000 0.466 78 M N 1.410 121.008 119.600 -0.002 0.000 2.365 78 M HA 0.447 4.927 4.480 0.000 0.000 0.288 78 M C -2.187 174.118 176.300 0.008 0.000 1.152 78 M CA -0.272 55.022 55.300 -0.011 0.000 0.948 78 M CB 1.830 34.414 32.600 -0.027 0.000 1.729 78 M HN 0.946 nan 8.290 nan 0.000 0.487 79 N N 1.040 119.742 118.700 0.004 0.000 2.482 79 N HA 0.576 5.316 4.740 0.000 0.000 0.279 79 N C -1.436 174.081 175.510 0.013 0.000 1.182 79 N CA -0.730 52.324 53.050 0.006 0.000 0.969 79 N CB 1.918 40.405 38.487 0.000 0.000 1.201 79 N HN 0.494 nan 8.380 nan 0.000 0.523 80 S N 0.775 116.481 115.700 0.011 0.000 2.519 80 S HA 0.322 4.792 4.470 0.000 0.000 0.309 80 S C -1.360 173.248 174.600 0.013 0.000 1.100 80 S CA -0.963 57.247 58.200 0.016 0.000 1.059 80 S CB 0.284 63.494 63.200 0.016 0.000 1.008 80 S HN 0.428 nan 8.310 nan 0.000 0.478 81 N N 3.700 122.411 118.700 0.018 0.000 2.462 81 N HA 0.287 5.027 4.740 0.000 0.000 0.242 81 N C -0.884 174.643 175.510 0.028 0.000 1.010 81 N CA -0.186 52.877 53.050 0.021 0.000 0.939 81 N CB 1.552 40.051 38.487 0.020 0.000 1.127 81 N HN 0.397 nan 8.380 nan 0.000 0.509 82 V N 1.585 121.517 119.914 0.030 0.000 2.407 82 V HA 0.337 4.457 4.120 0.000 0.000 0.278 82 V C 0.466 176.591 176.094 0.052 0.000 1.037 82 V CA -0.390 61.933 62.300 0.038 0.000 0.900 82 V CB 1.353 33.192 31.823 0.026 0.000 0.983 82 V HN 0.493 nan 8.190 nan 0.000 0.459 83 S N 3.064 118.805 115.700 0.068 0.000 2.532 83 S HA 0.650 5.120 4.470 0.000 0.000 0.301 83 S C -0.485 174.185 174.600 0.116 0.000 1.083 83 S CA -0.431 57.819 58.200 0.085 0.000 1.025 83 S CB 2.131 65.380 63.200 0.082 0.000 1.056 83 S HN 0.554 nan 8.310 nan 0.000 0.494 84 V N 3.859 123.834 119.914 0.102 0.000 2.834 84 V HA 0.844 4.964 4.120 0.000 0.000 0.313 84 V C -1.410 174.765 176.094 0.135 0.000 1.060 84 V CA -0.326 62.019 62.300 0.075 0.000 0.989 84 V CB 1.379 33.213 31.823 0.018 0.000 1.041 84 V HN 0.888 nan 8.190 nan 0.000 0.459 85 Y N 2.490 122.760 120.300 -0.050 0.000 2.592 85 Y HA 0.725 5.275 4.550 0.000 0.000 0.334 85 Y C -1.302 174.519 175.900 -0.131 0.000 1.136 85 Y CA -1.054 56.996 58.100 -0.084 0.000 1.042 85 Y CB 1.439 39.844 38.460 -0.092 0.000 1.325 85 Y HN 0.531 nan 8.280 nan 0.000 0.457 86 Q N 4.008 123.724 119.800 -0.140 0.000 2.269 86 Q HA 0.396 4.736 4.340 0.000 0.000 0.263 86 Q C -2.951 172.993 176.000 -0.093 0.000 0.983 86 Q CA -2.225 53.435 55.803 -0.239 0.000 0.777 86 Q CB 3.206 31.843 28.738 -0.168 0.000 1.273 86 Q HN 0.498 nan 8.270 nan 0.000 0.440 87 P HA 0.164 nan 4.420 nan 0.000 0.272 87 P C -2.636 174.624 177.300 -0.065 0.000 1.230 87 P CA -1.584 61.405 63.100 -0.185 0.000 0.788 87 P CB -0.081 31.326 31.700 -0.489 0.000 0.949 88 P HA 0.221 nan 4.420 nan 0.000 0.266 88 P C 0.524 177.844 177.300 0.032 0.000 1.215 88 P CA 0.322 63.431 63.100 0.016 0.000 0.763 88 P CB 0.212 31.940 31.700 0.048 0.000 0.806 89 R N 1.720 122.229 120.500 0.015 0.000 2.307 89 R HA 0.127 4.467 4.340 0.000 0.000 0.200 89 R C 0.548 176.871 176.300 0.038 0.000 0.893 89 R CA 0.294 56.410 56.100 0.026 0.000 1.042 89 R CB 0.517 30.819 30.300 0.003 0.000 1.059 89 R HN 0.539 nan 8.270 nan 0.000 0.530 90 Q N 0.237 120.057 119.800 0.033 0.000 2.295 90 Q HA 0.345 4.685 4.340 0.000 0.000 0.268 90 Q C -1.881 174.145 176.000 0.042 0.000 1.010 90 Q CA -0.685 55.142 55.803 0.041 0.000 0.856 90 Q CB 2.381 31.136 28.738 0.028 0.000 1.349 90 Q HN -0.083 nan 8.270 nan 0.000 0.412 91 V N 5.082 125.034 119.914 0.063 0.000 2.447 91 V HA 0.470 4.590 4.120 0.000 0.000 0.292 91 V C -0.551 175.593 176.094 0.083 0.000 1.021 91 V CA -0.515 61.827 62.300 0.071 0.000 0.850 91 V CB 1.177 33.058 31.823 0.096 0.000 1.005 91 V HN 0.732 nan 8.190 nan 0.000 0.426 92 I N 5.468 126.080 120.570 0.069 0.000 2.359 92 I HA 0.491 4.661 4.170 0.000 0.000 0.294 92 I C -0.392 175.778 176.117 0.089 0.000 0.987 92 I CA -0.498 60.846 61.300 0.074 0.000 1.225 92 I CB 1.575 39.608 38.000 0.054 0.000 1.366 92 I HN 0.442 nan 8.210 nan 0.000 0.466 93 L N 5.976 127.263 121.223 0.106 0.000 2.309 93 L HA 0.673 5.013 4.340 0.000 0.000 0.282 93 L C -0.462 176.465 176.870 0.096 0.000 1.036 93 L CA 0.474 55.387 54.840 0.121 0.000 0.806 93 L CB 1.702 43.860 42.059 0.164 0.000 1.220 93 L HN 0.606 nan 8.230 nan 0.000 0.429 94 T N 5.847 120.451 114.554 0.084 0.000 2.928 94 T HA 0.550 4.900 4.350 0.000 0.000 0.296 94 T C -0.773 173.957 174.700 0.050 0.000 1.000 94 T CA -0.364 61.771 62.100 0.059 0.000 0.989 94 T CB 1.016 69.913 68.868 0.048 0.000 1.005 94 T HN 0.424 nan 8.240 nan 0.000 0.442 95 L N 3.515 124.756 121.223 0.031 0.000 2.307 95 L HA 0.619 4.959 4.340 0.000 0.000 0.284 95 L C -0.261 176.629 176.870 0.033 0.000 1.023 95 L CA -0.831 54.023 54.840 0.023 0.000 0.810 95 L CB 1.361 43.377 42.059 -0.072 0.000 1.231 95 L HN 0.541 nan 8.230 nan 0.000 0.423 96 Q N 4.553 124.396 119.800 0.073 0.000 2.303 96 Q HA 0.406 4.746 4.340 0.000 0.000 0.267 96 Q C -2.515 173.532 176.000 0.078 0.000 1.011 96 Q CA -1.563 54.272 55.803 0.052 0.000 0.740 96 Q CB 2.359 31.116 28.738 0.032 0.000 1.250 96 Q HN 0.334 nan 8.270 nan 0.000 0.458 97 P HA 0.047 nan 4.420 nan 0.000 0.276 97 P C 0.300 177.590 177.300 -0.016 0.000 1.252 97 P CA -0.371 62.742 63.100 0.022 0.000 0.802 97 P CB 1.272 32.989 31.700 0.028 0.000 1.035 98 T N -1.706 112.837 114.554 -0.018 0.000 2.951 98 T HA -0.018 4.332 4.350 0.000 0.000 0.268 98 T C 0.867 175.533 174.700 -0.057 0.000 1.073 98 T CA 0.520 62.594 62.100 -0.043 0.000 1.134 98 T CB -0.395 68.465 68.868 -0.014 0.000 0.884 98 T HN 0.210 nan 8.240 nan 0.000 0.479 99 L N 2.443 123.660 121.223 -0.010 0.000 2.276 99 L HA 0.652 4.992 4.340 0.000 0.000 0.286 99 L C -1.086 175.820 176.870 0.061 0.000 1.024 99 L CA -0.990 53.879 54.840 0.049 0.000 0.826 99 L CB 1.387 43.505 42.059 0.098 0.000 1.211 99 L HN -0.011 nan 8.230 nan 0.000 0.422 100 V N 4.041 123.927 119.914 -0.047 0.000 2.769 100 V HA 0.793 4.913 4.120 0.000 0.000 0.312 100 V C 0.223 176.081 176.094 -0.394 0.000 1.061 100 V CA -0.686 61.529 62.300 -0.142 0.000 0.931 100 V CB 1.761 33.443 31.823 -0.234 0.000 1.010 100 V HN 0.883 nan 8.190 nan 0.000 0.433 101 A N 3.150 125.668 122.820 -0.502 0.000 2.366 101 A HA 0.609 4.929 4.320 0.000 0.000 0.272 101 A C -0.039 177.304 177.584 -0.401 0.000 1.135 101 A CA -0.327 51.207 52.037 -0.840 0.000 0.804 101 A CB 0.439 19.113 19.000 -0.543 0.000 1.064 101 A HN 0.782 nan 8.150 nan 0.000 0.499 102 V N 2.599 122.301 119.914 -0.354 0.000 2.681 102 V HA 0.288 4.408 4.120 0.000 0.000 0.306 102 V C 1.698 177.731 176.094 -0.102 0.000 1.077 102 V CA 2.011 64.211 62.300 -0.167 0.000 1.224 102 V CB -0.055 31.697 31.823 -0.118 0.000 0.879 102 V HN 1.962 nan 8.190 nan 0.000 0.494 103 G N 3.356 112.128 108.800 -0.046 0.000 2.199 103 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 103 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 103 G C 0.295 175.185 174.900 -0.017 0.000 0.982 103 G CA 0.493 45.580 45.100 -0.022 0.000 0.632 103 G HN 0.709 nan 8.290 nan 0.000 0.529 104 K N 0.673 121.058 120.400 -0.024 0.000 2.123 104 K HA 0.647 4.967 4.320 0.000 0.000 0.248 104 K C 0.265 176.894 176.600 0.048 0.000 0.969 104 K CA -0.343 55.938 56.287 -0.010 0.000 0.882 104 K CB 1.077 33.552 32.500 -0.042 0.000 1.080 104 K HN 0.080 nan 8.250 nan 0.000 0.441 105 S N 1.391 117.104 115.700 0.022 0.000 2.592 105 S HA 0.399 4.869 4.470 0.000 0.000 0.271 105 S C -0.834 173.829 174.600 0.105 0.000 1.326 105 S CA -0.478 57.724 58.200 0.004 0.000 1.024 105 S CB 0.077 63.227 63.200 -0.084 0.000 0.921 105 S HN 0.444 nan 8.310 nan 0.000 0.527 106 F N -0.788 119.081 119.950 -0.135 0.000 2.662 106 F HA 0.672 5.199 4.527 0.000 0.000 0.312 106 F C -0.707 174.993 175.800 -0.166 0.000 1.113 106 F CA -0.931 56.986 58.000 -0.139 0.000 0.951 106 F CB 0.988 39.898 39.000 -0.149 0.000 1.344 106 F HN 0.269 nan 8.300 nan 0.000 0.462 107 T N 3.285 117.771 114.554 -0.114 0.000 2.770 107 T HA 0.631 4.981 4.350 0.000 0.000 0.283 107 T C -0.288 174.366 174.700 -0.077 0.000 0.988 107 T CA -0.330 61.662 62.100 -0.180 0.000 0.957 107 T CB 0.734 69.551 68.868 -0.085 0.000 0.930 107 T HN 0.521 nan 8.240 nan 0.000 0.443 108 I N 2.991 123.490 120.570 -0.118 0.000 2.385 108 I HA 0.478 4.648 4.170 0.000 0.000 0.294 108 I C 0.426 176.576 176.117 0.055 0.000 0.988 108 I CA -0.516 60.789 61.300 0.008 0.000 1.265 108 I CB 1.189 39.236 38.000 0.079 0.000 1.388 108 I HN 0.495 nan 8.210 nan 0.000 0.480 109 E N 5.405 125.652 120.200 0.077 0.000 2.308 109 E HA 0.388 4.738 4.350 0.000 0.000 0.275 109 E C -2.074 174.585 176.600 0.098 0.000 0.890 109 E CA -0.561 55.889 56.400 0.084 0.000 0.754 109 E CB 2.647 32.381 29.700 0.057 0.000 1.207 109 E HN 0.711 nan 8.360 nan 0.000 0.426 110 c N 4.452 123.117 118.600 0.109 0.000 2.455 110 c HA 0.678 5.248 4.570 0.000 0.000 0.320 110 c C -0.926 173.206 174.090 0.069 0.000 1.226 110 c CA -0.380 56.010 56.329 0.101 0.000 1.569 110 c CB 0.408 42.991 42.510 0.121 0.000 2.200 110 c HN 0.754 nan 8.230 nan 0.000 0.491 111 R N 4.111 124.637 120.500 0.043 0.000 2.574 111 R HA 0.660 5.000 4.340 0.000 0.000 0.288 111 R C -1.737 174.555 176.300 -0.014 0.000 1.004 111 R CA -0.605 55.497 56.100 0.002 0.000 0.895 111 R CB 2.134 32.439 30.300 0.008 0.000 1.191 111 R HN 0.508 nan 8.270 nan 0.000 0.444 112 V N 4.470 124.345 119.914 -0.065 0.000 2.325 112 V HA 0.309 4.429 4.120 0.000 0.000 0.280 112 V C -1.981 174.064 176.094 -0.083 0.000 1.016 112 V CA -1.709 60.553 62.300 -0.063 0.000 0.818 112 V CB 1.425 33.202 31.823 -0.077 0.000 1.019 112 V HN 0.666 nan 8.190 nan 0.000 0.434 113 P HA 0.213 nan 4.420 nan 0.000 0.278 113 P C 0.165 177.433 177.300 -0.053 0.000 1.238 113 P CA 0.470 63.540 63.100 -0.051 0.000 0.794 113 P CB 1.083 32.766 31.700 -0.030 0.000 0.955 114 T N -1.100 113.421 114.554 -0.056 0.000 2.413 114 T HA -0.086 4.264 4.350 0.000 0.000 0.516 114 T C -0.521 174.143 174.700 -0.060 0.000 0.823 114 T CA 0.002 62.070 62.100 -0.054 0.000 2.731 114 T CB -2.413 66.427 68.868 -0.047 0.000 1.694 114 T HN 0.356 nan 8.240 nan 0.000 0.469 115 V N 3.896 123.771 119.914 -0.065 0.000 2.924 115 V HA 0.830 4.950 4.120 0.000 0.000 0.300 115 V C -0.449 175.619 176.094 -0.044 0.000 1.227 115 V CA -0.264 62.002 62.300 -0.057 0.000 0.954 115 V CB 2.247 34.029 31.823 -0.067 0.000 1.055 115 V HN 1.256 nan 8.190 nan 0.000 0.429 116 E N 4.637 124.828 120.200 -0.014 0.000 2.390 116 E HA 0.580 4.930 4.350 0.000 0.000 0.280 116 E C -3.252 173.382 176.600 0.057 0.000 0.992 116 E CA -1.953 54.453 56.400 0.009 0.000 0.790 116 E CB 3.073 32.775 29.700 0.002 0.000 1.248 116 E HN 0.413 nan 8.360 nan 0.000 0.447 117 P HA 0.119 nan 4.420 nan 0.000 0.278 117 P C 0.504 177.823 177.300 0.032 0.000 1.238 117 P CA -0.488 62.636 63.100 0.040 0.000 0.794 117 P CB 1.358 33.085 31.700 0.045 0.000 0.955 118 L N 1.480 122.719 121.223 0.027 0.000 2.291 118 L HA -0.096 4.244 4.340 0.000 0.000 0.214 118 L C 1.702 178.634 176.870 0.104 0.000 1.120 118 L CA 1.240 56.105 54.840 0.042 0.000 0.799 118 L CB -0.578 41.493 42.059 0.019 0.000 0.925 118 L HN 0.457 nan 8.230 nan 0.000 0.446 119 D N -1.384 119.061 120.400 0.075 0.000 2.371 119 D HA -0.111 4.529 4.640 0.000 0.000 0.234 119 D C 1.208 177.534 176.300 0.044 0.000 1.049 119 D CA 0.861 54.899 54.000 0.064 0.000 0.907 119 D CB 0.009 40.832 40.800 0.038 0.000 0.891 119 D HN 0.297 nan 8.370 nan 0.000 0.531 120 S N -1.003 114.726 115.700 0.049 0.000 2.937 120 S HA 0.200 4.670 4.470 0.000 0.000 0.252 120 S C 0.160 174.785 174.600 0.041 0.000 1.022 120 S CA -0.859 57.359 58.200 0.030 0.000 1.079 120 S CB 0.338 63.550 63.200 0.020 0.000 1.035 120 S HN 0.193 nan 8.310 nan 0.000 0.594 121 L N 2.861 124.132 121.223 0.079 0.000 2.296 121 L HA 0.655 4.995 4.340 0.000 0.000 0.286 121 L C -1.344 175.623 176.870 0.162 0.000 1.023 121 L CA 0.464 55.361 54.840 0.094 0.000 0.812 121 L CB 1.359 43.449 42.059 0.052 0.000 1.223 121 L HN 0.174 nan 8.230 nan 0.000 0.421 122 T N 6.210 120.805 114.554 0.069 0.000 2.848 122 T HA 0.564 4.914 4.350 0.000 0.000 0.285 122 T C -0.181 174.465 174.700 -0.091 0.000 0.995 122 T CA -0.440 61.604 62.100 -0.093 0.000 0.970 122 T CB 1.903 70.590 68.868 -0.303 0.000 0.976 122 T HN 0.443 nan 8.240 nan 0.000 0.441 123 L N 2.976 124.115 121.223 -0.140 0.000 2.334 123 L HA 0.660 5.000 4.340 0.000 0.000 0.276 123 L C -1.112 175.526 176.870 -0.387 0.000 1.014 123 L CA -0.925 53.877 54.840 -0.063 0.000 0.815 123 L CB 1.261 43.398 42.059 0.130 0.000 1.268 123 L HN 0.567 nan 8.230 nan 0.000 0.428 124 F N 2.801 122.690 119.950 -0.101 0.000 2.495 124 F HA 0.522 5.049 4.527 -0.000 0.000 0.327 124 F C -0.192 175.329 175.800 -0.464 0.000 1.103 124 F CA -0.572 57.240 58.000 -0.313 0.000 0.949 124 F CB 1.566 40.274 39.000 -0.485 0.000 1.142 124 F HN 0.124 nan 8.300 nan 0.000 0.457 125 L N 4.311 125.375 121.223 -0.264 0.000 2.280 125 L HA 0.490 4.830 4.340 0.000 0.000 0.287 125 L C -1.043 175.698 176.870 -0.214 0.000 1.023 125 L CA -0.460 54.314 54.840 -0.110 0.000 0.819 125 L CB 0.628 42.740 42.059 0.088 0.000 1.212 125 L HN 0.429 nan 8.230 nan 0.000 0.420 126 F N 2.191 122.296 119.950 0.258 0.000 2.483 126 F HA 0.624 5.151 4.527 -0.000 0.000 0.329 126 F C 0.332 176.199 175.800 0.111 0.000 1.064 126 F CA -0.814 57.292 58.000 0.177 0.000 0.986 126 F CB 1.475 40.567 39.000 0.153 0.000 1.218 126 F HN 0.326 nan 8.300 nan 0.000 0.484 127 R N 0.865 121.471 120.500 0.177 0.000 2.500 127 R HA 0.480 4.820 4.340 0.000 0.000 0.299 127 R C 0.461 176.690 176.300 -0.118 0.000 1.038 127 R CA 0.387 56.355 56.100 -0.219 0.000 0.903 127 R CB 1.121 31.269 30.300 -0.253 0.000 1.177 127 R HN 0.897 nan 8.270 nan 0.000 0.455 128 G N 4.407 113.121 108.800 -0.143 0.000 2.677 128 G HA2 -0.448 3.512 3.960 0.000 0.000 0.321 128 G HA3 -0.448 3.512 3.960 0.000 0.000 0.321 128 G C 0.208 175.090 174.900 -0.030 0.000 1.181 128 G CA 0.827 45.882 45.100 -0.075 0.000 0.965 128 G HN 0.725 nan 8.290 nan 0.000 0.548 129 N N 1.601 120.293 118.700 -0.014 0.000 2.299 129 N HA 0.211 4.951 4.740 0.000 0.000 0.246 129 N C 0.054 175.600 175.510 0.059 0.000 1.254 129 N CA 0.927 53.961 53.050 -0.026 0.000 0.879 129 N CB 0.561 39.016 38.487 -0.053 0.000 1.214 129 N HN 0.991 nan 8.380 nan 0.000 0.510 130 E N 0.486 120.761 120.200 0.125 0.000 2.183 130 E HA 0.321 4.671 4.350 0.000 0.000 0.271 130 E C -1.070 175.695 176.600 0.274 0.000 0.919 130 E CA -0.509 55.985 56.400 0.157 0.000 0.781 130 E CB 1.112 30.864 29.700 0.087 0.000 1.140 130 E HN -0.011 nan 8.360 nan 0.000 0.402 131 T N 5.326 120.045 114.554 0.275 0.000 2.761 131 T HA 0.112 4.462 4.350 0.000 0.000 0.296 131 T C 0.810 175.544 174.700 0.056 0.000 0.934 131 T CA -0.467 61.759 62.100 0.209 0.000 1.091 131 T CB 0.637 69.642 68.868 0.227 0.000 0.896 131 T HN 0.417 nan 8.240 nan 0.000 0.515 132 L N 2.340 123.570 121.223 0.013 0.000 2.202 132 L HA 0.300 4.640 4.340 0.000 0.000 0.205 132 L C 0.770 177.429 176.870 -0.352 0.000 1.083 132 L CA 1.393 56.208 54.840 -0.043 0.000 0.790 132 L CB -0.604 41.538 42.059 0.139 0.000 0.942 132 L HN 0.816 nan 8.230 nan 0.000 0.452 133 H N -1.817 116.944 119.070 -0.515 0.000 2.950 133 H HA 0.463 5.019 4.556 -0.000 0.000 0.307 133 H C -1.708 173.401 175.328 -0.366 0.000 1.403 133 H CA -1.233 54.414 56.048 -0.669 0.000 1.145 133 H CB 1.182 30.259 29.762 -1.141 0.000 1.844 133 H HN -0.114 nan 8.280 nan 0.000 0.515 134 Y N 0.193 119.855 120.300 -1.063 0.000 2.521 134 Y HA 0.495 5.045 4.550 0.000 0.000 0.326 134 Y C -2.028 173.269 175.900 -1.006 0.000 1.176 134 Y CA -1.109 56.412 58.100 -0.965 0.000 1.079 134 Y CB 0.623 38.494 38.460 -0.982 0.000 1.341 134 Y HN 0.846 nan 8.280 nan 0.000 0.456 135 E N 1.421 121.305 120.200 -0.526 0.000 2.343 135 E HA 0.675 5.025 4.350 0.000 0.000 0.278 135 E C -1.589 174.664 176.600 -0.579 0.000 0.910 135 E CA -1.098 55.001 56.400 -0.502 0.000 0.757 135 E CB 2.435 31.830 29.700 -0.509 0.000 1.218 135 E HN 0.584 nan 8.360 nan 0.000 0.435 136 T N 2.553 116.812 114.554 -0.493 0.000 2.922 136 T HA 0.444 4.794 4.350 0.000 0.000 0.285 136 T C -0.406 173.976 174.700 -0.529 0.000 1.005 136 T CA -0.345 61.547 62.100 -0.346 0.000 1.061 136 T CB 0.293 69.040 68.868 -0.201 0.000 1.007 136 T HN 0.294 nan 8.240 nan 0.000 0.502 137 F N -0.163 119.744 119.950 -0.071 0.000 2.450 137 F HA 0.646 5.173 4.527 0.001 0.000 0.361 137 F C 1.599 177.380 175.800 -0.032 0.000 1.092 137 F CA -0.447 57.528 58.000 -0.043 0.000 1.105 137 F CB 0.403 39.382 39.000 -0.035 0.000 1.458 137 F HN 0.774 nan 8.300 nan 0.000 0.496 138 G N 0.254 109.157 108.800 0.173 0.000 2.135 138 G HA2 -0.218 3.742 3.960 0.000 0.000 0.183 138 G HA3 -0.218 3.742 3.960 0.000 0.000 0.183 138 G C 0.366 175.290 174.900 0.040 0.000 1.004 138 G CA -0.052 45.097 45.100 0.083 0.000 0.677 138 G HN 0.510 nan 8.290 nan 0.000 0.512 139 K N -0.588 119.833 120.400 0.035 0.000 2.412 139 K HA 0.767 5.087 4.320 0.000 0.000 0.202 139 K C 1.573 178.187 176.600 0.023 0.000 1.102 139 K CA 1.288 57.583 56.287 0.013 0.000 1.027 139 K CB 0.968 33.461 32.500 -0.011 0.000 0.931 139 K HN 1.283 nan 8.250 nan 0.000 0.557 140 A N -0.007 122.840 122.820 0.045 0.000 3.421 140 A HA 0.054 4.374 4.320 0.000 0.000 0.196 140 A C 0.205 177.828 177.584 0.065 0.000 1.140 140 A CA -0.069 51.994 52.037 0.044 0.000 1.631 140 A CB -1.586 17.430 19.000 0.026 0.000 0.757 140 A HN 0.217 nan 8.150 nan 0.000 0.468 141 A N 1.552 124.419 122.820 0.079 0.000 2.532 141 A HA 0.458 4.778 4.320 0.000 0.000 0.269 141 A C -1.296 176.381 177.584 0.155 0.000 1.079 141 A CA 0.721 52.821 52.037 0.106 0.000 0.800 141 A CB -1.216 17.853 19.000 0.114 0.000 1.000 141 A HN 0.781 nan 8.150 nan 0.000 0.522 142 P HA -0.235 nan 4.420 nan 0.000 0.015 142 P C 0.655 177.990 177.300 0.058 0.000 0.492 142 P CA 1.584 64.712 63.100 0.048 0.000 1.035 142 P CB -0.872 30.843 31.700 0.024 0.000 1.906 143 A N 3.181 126.036 122.820 0.058 0.000 2.984 143 A HA 0.366 4.686 4.320 0.000 0.000 0.212 143 A C -1.747 175.854 177.584 0.029 0.000 2.164 143 A CA -0.056 52.023 52.037 0.068 0.000 0.982 143 A CB -0.973 18.077 19.000 0.083 0.000 1.352 143 A HN 0.208 nan 8.150 nan 0.000 0.491 144 P HA 0.169 nan 4.420 nan 0.000 0.266 144 P C -0.329 176.966 177.300 -0.007 0.000 1.419 144 P CA 0.827 63.932 63.100 0.008 0.000 1.112 144 P CB 0.630 32.334 31.700 0.006 0.000 1.438 145 Q N 0.715 120.503 119.800 -0.020 0.000 2.545 145 Q HA -0.086 4.254 4.340 0.000 0.000 0.163 145 Q C -0.756 175.208 176.000 -0.060 0.000 0.584 145 Q CA 0.542 56.323 55.803 -0.036 0.000 1.333 145 Q CB -0.492 28.231 28.738 -0.025 0.000 0.878 145 Q HN 0.455 nan 8.270 nan 0.000 1.123 146 E N -0.400 119.751 120.200 -0.083 0.000 2.551 146 E HA 0.543 4.893 4.350 0.000 0.000 0.321 146 E C -1.200 175.295 176.600 -0.175 0.000 0.975 146 E CA 0.411 56.746 56.400 -0.108 0.000 0.784 146 E CB 1.365 31.027 29.700 -0.064 0.000 1.493 146 E HN 0.310 nan 8.360 nan 0.000 0.385 147 A N 1.465 124.093 122.820 -0.321 0.000 2.330 147 A HA 0.923 5.243 4.320 0.000 0.000 0.329 147 A C -0.306 177.044 177.584 -0.391 0.000 1.135 147 A CA -0.514 51.190 52.037 -0.555 0.000 0.817 147 A CB 1.670 19.776 19.000 -1.490 0.000 1.269 147 A HN 0.250 nan 8.150 nan 0.000 0.469 148 T N 0.574 115.000 114.554 -0.214 0.000 2.971 148 T HA 0.642 4.992 4.350 0.000 0.000 0.304 148 T C -0.793 174.093 174.700 0.311 0.000 1.038 148 T CA 0.129 62.261 62.100 0.053 0.000 1.007 148 T CB 1.571 70.478 68.868 0.065 0.000 1.055 148 T HN 1.379 nan 8.240 nan 0.000 0.451 149 A N 2.517 125.504 122.820 0.278 0.000 2.311 149 A HA 0.790 5.110 4.320 0.000 0.000 0.306 149 A C 0.162 177.863 177.584 0.194 0.000 1.189 149 A CA -0.771 51.441 52.037 0.293 0.000 0.791 149 A CB 0.793 19.977 19.000 0.307 0.000 1.172 149 A HN 0.798 nan 8.150 nan 0.000 0.481 150 T N 0.262 114.907 114.554 0.150 0.000 2.841 150 T HA 0.736 5.086 4.350 0.000 0.000 0.283 150 T C -1.069 173.676 174.700 0.076 0.000 1.000 150 T CA -0.546 61.611 62.100 0.096 0.000 0.977 150 T CB 0.854 69.751 68.868 0.049 0.000 0.979 150 T HN 0.831 nan 8.240 nan 0.000 0.446 151 F N 3.091 122.945 119.950 -0.161 0.000 2.588 151 F HA 0.675 5.202 4.527 -0.000 0.000 0.310 151 F C -1.208 174.432 175.800 -0.266 0.000 1.082 151 F CA -1.363 56.468 58.000 -0.282 0.000 0.929 151 F CB 2.154 40.977 39.000 -0.296 0.000 1.254 151 F HN 0.598 nan 8.300 nan 0.000 0.455 152 N N 2.504 120.563 118.700 -1.068 0.000 2.399 152 N HA 0.549 5.289 4.740 0.000 0.000 0.295 152 N C -1.314 173.481 175.510 -1.193 0.000 1.048 152 N CA -0.268 52.222 53.050 -0.934 0.000 0.886 152 N CB 2.012 40.145 38.487 -0.590 0.000 1.185 152 N HN 0.595 nan 8.380 nan 0.000 0.487 153 S N -0.716 114.424 115.700 -0.934 0.000 2.638 153 S HA 0.663 5.133 4.470 0.000 0.000 0.274 153 S C -1.148 173.193 174.600 -0.432 0.000 1.157 153 S CA -0.647 57.157 58.200 -0.660 0.000 0.826 153 S CB 0.856 63.733 63.200 -0.539 0.000 1.139 153 S HN 0.548 nan 8.310 nan 0.000 0.474 154 T N 0.555 115.041 114.554 -0.113 0.000 2.824 154 T HA 0.781 5.131 4.350 0.000 0.000 0.280 154 T C 0.029 174.891 174.700 0.269 0.000 0.995 154 T CA -0.556 61.579 62.100 0.058 0.000 1.009 154 T CB 1.215 70.090 68.868 0.011 0.000 0.955 154 T HN 0.869 nan 8.240 nan 0.000 0.452 155 A N 3.202 126.222 122.820 0.333 0.000 2.488 155 A HA 0.464 4.784 4.320 0.000 0.000 0.249 155 A C 0.033 177.675 177.584 0.097 0.000 1.083 155 A CA -0.302 51.862 52.037 0.212 0.000 0.768 155 A CB -0.205 18.782 19.000 -0.021 0.000 1.017 155 A HN 0.883 nan 8.150 nan 0.000 0.496 156 D N 0.487 120.943 120.400 0.093 0.000 2.350 156 D HA 0.335 4.975 4.640 0.000 0.000 0.238 156 D C 1.253 177.547 176.300 -0.010 0.000 0.989 156 D CA -0.615 53.408 54.000 0.039 0.000 0.921 156 D CB 1.398 42.232 40.800 0.055 0.000 1.297 156 D HN 0.592 nan 8.370 nan 0.000 0.490 157 R N 0.787 121.273 120.500 -0.023 0.000 2.103 157 R HA -0.163 4.177 4.340 0.000 0.000 0.242 157 R C 1.393 177.630 176.300 -0.106 0.000 1.142 157 R CA 1.608 57.684 56.100 -0.040 0.000 0.960 157 R CB 0.102 30.396 30.300 -0.011 0.000 0.858 157 R HN 0.489 nan 8.270 nan 0.000 0.439 158 E N -0.093 120.024 120.200 -0.139 0.000 2.265 158 E HA -0.163 4.187 4.350 0.000 0.000 0.196 158 E C 0.829 177.193 176.600 -0.395 0.000 0.996 158 E CA 0.950 57.145 56.400 -0.341 0.000 0.832 158 E CB 0.031 29.620 29.700 -0.185 0.000 0.756 158 E HN 0.397 nan 8.360 nan 0.000 0.491 159 D N -0.374 119.933 120.400 -0.156 0.000 2.403 159 D HA -0.093 4.547 4.640 0.000 0.000 0.227 159 D C 1.598 177.857 176.300 -0.067 0.000 0.995 159 D CA 0.571 54.542 54.000 -0.048 0.000 0.928 159 D CB -0.325 40.543 40.800 0.113 0.000 0.887 159 D HN 0.263 nan 8.370 nan 0.000 0.529 160 G N -0.020 108.684 108.800 -0.160 0.000 2.572 160 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 160 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 160 G C 0.817 175.732 174.900 0.025 0.000 1.133 160 G CA 0.175 45.246 45.100 -0.048 0.000 0.791 160 G HN 0.488 nan 8.290 nan 0.000 0.538 161 H N -1.570 117.517 119.070 0.027 0.000 2.901 161 H HA 0.383 4.939 4.556 0.000 0.000 0.227 161 H C -0.380 174.950 175.328 0.003 0.000 1.390 161 H CA -0.752 55.307 56.048 0.018 0.000 1.120 161 H CB -0.081 29.688 29.762 0.012 0.000 2.131 161 H HN 0.322 nan 8.280 nan 0.000 0.549 162 R N 0.898 121.406 120.500 0.013 0.000 2.643 162 R HA 0.325 4.665 4.340 0.000 0.000 0.269 162 R C -1.772 174.502 176.300 -0.043 0.000 1.037 162 R CA -0.757 55.325 56.100 -0.030 0.000 0.894 162 R CB 1.350 31.584 30.300 -0.110 0.000 1.238 162 R HN 0.013 nan 8.270 nan 0.000 0.459 163 N N 1.870 120.552 118.700 -0.029 0.000 2.509 163 N HA 0.351 5.091 4.740 0.000 0.000 0.287 163 N C -1.050 174.458 175.510 -0.004 0.000 1.121 163 N CA -0.015 53.064 53.050 0.050 0.000 0.977 163 N CB 0.875 39.407 38.487 0.075 0.000 1.167 163 N HN 0.319 nan 8.380 nan 0.000 0.476 164 F N 0.397 120.435 119.950 0.146 0.000 2.422 164 F HA 0.396 4.923 4.527 -0.000 0.000 0.333 164 F C 0.928 176.857 175.800 0.215 0.000 1.095 164 F CA -0.207 57.913 58.000 0.199 0.000 1.038 164 F CB 1.396 40.520 39.000 0.206 0.000 1.156 164 F HN 0.407 nan 8.300 nan 0.000 0.483 165 S N 1.172 117.140 115.700 0.447 0.000 2.643 165 S HA 0.675 5.145 4.470 0.000 0.000 0.270 165 S C -1.549 173.318 174.600 0.446 0.000 1.166 165 S CA -0.997 57.449 58.200 0.411 0.000 0.815 165 S CB 1.526 64.954 63.200 0.380 0.000 1.139 165 S HN 0.881 nan 8.310 nan 0.000 0.472 166 c N 1.297 120.134 118.600 0.396 0.000 2.712 166 c HA 0.909 5.479 4.570 0.000 0.000 0.308 166 c C -1.590 172.690 174.090 0.316 0.000 1.201 166 c CA -0.473 56.037 56.329 0.301 0.000 1.554 166 c CB 0.831 43.465 42.510 0.206 0.000 2.117 166 c HN 1.086 nan 8.230 nan 0.000 0.480 167 L N 4.808 126.188 121.223 0.263 0.000 2.409 167 L HA 0.837 5.177 4.340 0.000 0.000 0.272 167 L C -0.260 176.740 176.870 0.217 0.000 0.980 167 L CA -0.113 54.792 54.840 0.107 0.000 0.826 167 L CB 1.559 43.683 42.059 0.108 0.000 1.268 167 L HN 0.979 nan 8.230 nan 0.000 0.407 168 A N 4.756 127.654 122.820 0.129 0.000 2.292 168 A HA 0.819 5.139 4.320 0.000 0.000 0.319 168 A C -1.172 176.500 177.584 0.145 0.000 1.206 168 A CA -0.489 51.632 52.037 0.140 0.000 0.835 168 A CB 1.226 20.273 19.000 0.079 0.000 1.164 168 A HN 0.604 nan 8.150 nan 0.000 0.505 169 V N 3.370 123.377 119.914 0.154 0.000 2.525 169 V HA 0.365 4.485 4.120 0.000 0.000 0.299 169 V C -1.018 175.094 176.094 0.030 0.000 1.034 169 V CA -0.377 61.957 62.300 0.056 0.000 0.863 169 V CB 1.495 33.412 31.823 0.155 0.000 0.999 169 V HN 0.791 nan 8.190 nan 0.000 0.423 170 L N 4.377 125.599 121.223 -0.001 0.000 2.301 170 L HA 0.614 4.954 4.340 0.000 0.000 0.278 170 L C -0.466 176.414 176.870 0.017 0.000 1.022 170 L CA 0.073 54.938 54.840 0.041 0.000 0.854 170 L CB 1.118 43.231 42.059 0.091 0.000 1.226 170 L HN 0.662 nan 8.230 nan 0.000 0.429 171 D N 4.550 124.944 120.400 -0.009 0.000 2.428 171 D HA 0.224 4.864 4.640 0.000 0.000 0.221 171 D C 0.381 176.669 176.300 -0.021 0.000 1.123 171 D CA -0.028 53.952 54.000 -0.033 0.000 0.869 171 D CB 0.741 41.525 40.800 -0.027 0.000 1.032 171 D HN 0.579 nan 8.370 nan 0.000 0.506 172 L N 3.589 124.794 121.223 -0.031 0.000 2.700 172 L HA 0.134 4.474 4.340 0.000 0.000 0.234 172 L C 2.164 179.008 176.870 -0.043 0.000 1.156 172 L CA -0.212 54.602 54.840 -0.043 0.000 0.946 172 L CB -0.070 41.929 42.059 -0.099 0.000 1.216 172 L HN 0.385 nan 8.230 nan 0.000 0.493 173 M N -0.005 119.569 119.600 -0.043 0.000 2.195 173 M HA -0.180 4.301 4.480 0.000 0.000 0.260 173 M C 2.276 178.563 176.300 -0.021 0.000 1.066 173 M CA 1.892 57.170 55.300 -0.036 0.000 1.089 173 M CB -0.771 31.808 32.600 -0.035 0.000 1.377 173 M HN 0.463 nan 8.290 nan 0.000 0.411 174 S N -0.734 114.957 115.700 -0.015 0.000 2.593 174 S HA 0.090 4.560 4.470 0.000 0.000 0.217 174 S C 1.445 176.044 174.600 -0.002 0.000 0.966 174 S CA -0.083 58.113 58.200 -0.007 0.000 0.914 174 S CB -0.088 63.109 63.200 -0.005 0.000 0.776 174 S HN 0.477 nan 8.310 nan 0.000 0.523 175 R N 0.153 120.651 120.500 -0.004 0.000 2.508 175 R HA 0.336 4.676 4.340 0.000 0.000 0.300 175 R C 1.148 177.451 176.300 0.005 0.000 0.970 175 R CA 0.344 56.447 56.100 0.005 0.000 1.102 175 R CB 0.478 30.784 30.300 0.009 0.000 1.246 175 R HN 0.491 nan 8.270 nan 0.000 0.539 176 G N 0.358 109.156 108.800 -0.003 0.000 2.143 176 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 176 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 176 G C 0.249 175.143 174.900 -0.009 0.000 0.991 176 G CA 0.024 45.124 45.100 0.000 0.000 0.689 176 G HN 0.529 nan 8.290 nan 0.000 0.522 177 G N -1.277 107.501 108.800 -0.038 0.000 2.887 177 G HA2 0.653 4.613 3.960 0.000 0.000 0.277 177 G HA3 0.653 4.613 3.960 0.000 0.000 0.277 177 G C 0.011 174.862 174.900 -0.082 0.000 1.346 177 G CA 0.001 45.055 45.100 -0.077 0.000 1.058 177 G HN 0.319 nan 8.290 nan 0.000 0.535 178 N N -1.607 117.031 118.700 -0.103 0.000 2.752 178 N HA 0.434 5.174 4.740 0.000 0.000 0.316 178 N C -0.718 174.635 175.510 -0.261 0.000 1.343 178 N CA -0.522 52.405 53.050 -0.204 0.000 0.875 178 N CB 1.142 39.441 38.487 -0.313 0.000 1.120 178 N HN 0.219 nan 8.380 nan 0.000 0.562 179 I N 1.589 121.907 120.570 -0.420 0.000 2.389 179 I HA 0.306 4.476 4.170 0.000 0.000 0.288 179 I C -1.156 174.589 176.117 -0.620 0.000 0.999 179 I CA -0.543 60.534 61.300 -0.371 0.000 1.129 179 I CB 0.938 38.790 38.000 -0.247 0.000 1.288 179 I HN 0.280 nan 8.210 nan 0.000 0.444 180 F N 4.113 123.906 119.950 -0.261 0.000 2.436 180 F HA 0.468 4.995 4.527 -0.000 0.000 0.340 180 F C 0.157 175.772 175.800 -0.308 0.000 1.113 180 F CA -0.464 57.426 58.000 -0.184 0.000 1.022 180 F CB 1.032 39.995 39.000 -0.062 0.000 1.128 180 F HN 0.407 nan 8.300 nan 0.000 0.466 181 H N 1.263 120.424 119.070 0.152 0.000 2.538 181 H HA 0.613 5.169 4.556 -0.000 0.000 0.353 181 H C -0.953 174.443 175.328 0.115 0.000 1.109 181 H CA -1.054 55.051 56.048 0.096 0.000 1.192 181 H CB 1.969 31.763 29.762 0.054 0.000 1.555 181 H HN 0.307 nan 8.280 nan 0.000 0.518 182 K N 1.700 122.211 120.400 0.186 0.000 2.565 182 K HA 0.273 4.593 4.320 0.000 0.000 0.249 182 K C -1.433 175.229 176.600 0.104 0.000 0.958 182 K CA -0.538 55.847 56.287 0.163 0.000 0.806 182 K CB 0.701 33.282 32.500 0.134 0.000 1.194 182 K HN 0.660 nan 8.250 nan 0.000 0.434 183 H N 0.372 119.535 119.070 0.155 0.000 2.495 183 H HA 0.410 4.966 4.556 -0.000 0.000 0.350 183 H C -0.023 175.388 175.328 0.139 0.000 1.202 183 H CA -0.111 56.033 56.048 0.160 0.000 1.322 183 H CB 1.838 31.671 29.762 0.118 0.000 1.544 183 H HN 0.771 nan 8.280 nan 0.000 0.565 184 S N 0.504 116.380 115.700 0.295 0.000 2.690 184 S HA 0.646 5.116 4.470 0.000 0.000 0.291 184 S C 0.033 174.752 174.600 0.199 0.000 1.138 184 S CA -0.921 57.405 58.200 0.209 0.000 1.013 184 S CB 1.680 64.998 63.200 0.196 0.000 1.053 184 S HN 0.758 nan 8.310 nan 0.000 0.539 185 A N 2.215 125.123 122.820 0.147 0.000 2.407 185 A HA 0.595 4.915 4.320 0.000 0.000 0.248 185 A C -2.079 175.590 177.584 0.142 0.000 1.082 185 A CA -1.541 50.568 52.037 0.121 0.000 0.785 185 A CB -0.673 18.382 19.000 0.092 0.000 1.020 185 A HN 0.764 nan 8.150 nan 0.000 0.489 186 P HA 0.268 nan 4.420 nan 0.000 0.275 186 P C -1.047 176.345 177.300 0.152 0.000 1.228 186 P CA -0.021 63.171 63.100 0.153 0.000 0.786 186 P CB 0.737 32.503 31.700 0.110 0.000 0.927 187 K N 2.249 122.770 120.400 0.202 0.000 2.471 187 K HA 0.450 4.770 4.320 0.000 0.000 0.252 187 K C -0.359 176.388 176.600 0.244 0.000 0.938 187 K CA -0.755 55.641 56.287 0.182 0.000 0.796 187 K CB 2.402 34.993 32.500 0.152 0.000 1.161 187 K HN 0.483 nan 8.250 nan 0.000 0.425 188 M N 3.155 122.860 119.600 0.175 0.000 2.367 188 M HA 0.322 4.802 4.480 0.000 0.000 0.339 188 M C -0.948 175.421 176.300 0.114 0.000 1.177 188 M CA -1.031 54.383 55.300 0.190 0.000 1.068 188 M CB 0.950 33.623 32.600 0.123 0.000 1.602 188 M HN 0.501 nan 8.290 nan 0.000 0.457 189 L N 2.846 124.127 121.223 0.096 0.000 2.343 189 L HA 0.386 4.726 4.340 0.000 0.000 0.275 189 L C -0.794 176.036 176.870 -0.065 0.000 1.056 189 L CA 0.134 54.918 54.840 -0.094 0.000 0.804 189 L CB 1.406 43.271 42.059 -0.323 0.000 1.203 189 L HN 0.613 nan 8.230 nan 0.000 0.440 190 E N 5.106 125.259 120.200 -0.078 0.000 2.081 190 E HA 0.344 4.694 4.350 0.000 0.000 0.281 190 E C -0.880 175.703 176.600 -0.027 0.000 0.986 190 E CA -0.346 56.042 56.400 -0.020 0.000 0.796 190 E CB 1.075 30.785 29.700 0.016 0.000 1.085 190 E HN 0.559 nan 8.360 nan 0.000 0.398 191 I N 0.747 121.303 120.570 -0.022 0.000 2.607 191 I HA 0.624 4.794 4.170 0.000 0.000 0.305 191 I C -0.522 175.626 176.117 0.051 0.000 0.995 191 I CA -0.903 60.359 61.300 -0.062 0.000 1.148 191 I CB 0.941 38.878 38.000 -0.105 0.000 1.323 191 I HN 0.368 nan 8.210 nan 0.000 0.461 192 Y N 0.000 120.284 120.300 -0.027 0.000 2.660 192 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 192 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 192 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 192 Y HN 0.000 nan 8.280 nan 0.000 0.758