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 3mbx_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSVGEKVT MScKSSQSLL YNNNQKNYLA WYQQKPGQSP DATA SEQUENCE KLLIYWASTR ESGVPDRFTG SGSGTDFTLT ISSVKAEDLA VYYcQQYYSY DATA SEQUENCE PFTFGSGTKL EIKRADAAPT VSIFPPSSEQ LTSGGASVVc FLNNFYPRDI DATA SEQUENCE NVKWKIDGSE RQNGVLNSWT DQDSKDSTYS MSSTLTLTKD EYERHNSYTc DATA SEQUENCE EATHKTSTSP IVKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.275 176.300 -0.042 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 1 D CB 0.000 40.749 40.800 -0.085 0.000 0.688 2 I N 1.003 121.543 120.570 -0.049 0.000 2.452 2 I HA 0.181 4.350 4.170 -0.003 0.000 0.287 2 I C 0.084 176.187 176.117 -0.023 0.000 1.079 2 I CA -0.459 60.823 61.300 -0.031 0.000 1.387 2 I CB 0.774 38.755 38.000 -0.031 0.000 1.404 2 I HN -0.024 nan 8.210 nan 0.000 0.522 3 V N 7.733 127.642 119.914 -0.007 0.000 2.407 3 V HA 0.308 4.426 4.120 -0.003 0.000 0.278 3 V C 0.329 176.433 176.094 0.017 0.000 1.037 3 V CA -0.564 61.740 62.300 0.008 0.000 0.900 3 V CB 1.400 33.231 31.823 0.014 0.000 0.983 3 V HN 0.560 nan 8.190 nan 0.000 0.459 4 M N 3.843 123.458 119.600 0.026 0.000 2.088 4 M HA 0.400 4.878 4.480 -0.003 0.000 0.346 4 M C -0.152 176.184 176.300 0.060 0.000 1.111 4 M CA -0.040 55.279 55.300 0.030 0.000 1.017 4 M CB 0.987 33.593 32.600 0.010 0.000 1.568 4 M HN 0.513 nan 8.290 nan 0.000 0.445 5 S N 3.820 119.560 115.700 0.067 0.000 2.448 5 S HA 0.457 4.926 4.470 -0.003 0.000 0.320 5 S C -0.122 174.539 174.600 0.103 0.000 1.071 5 S CA -0.697 57.551 58.200 0.080 0.000 1.113 5 S CB 1.108 64.349 63.200 0.067 0.000 0.972 5 S HN 0.530 nan 8.310 nan 0.000 0.465 6 Q N 1.966 121.836 119.800 0.116 0.000 2.245 6 Q HA 0.657 4.995 4.340 -0.003 0.000 0.256 6 Q C -0.459 175.618 176.000 0.128 0.000 0.942 6 Q CA -0.599 55.294 55.803 0.150 0.000 0.896 6 Q CB 1.712 30.554 28.738 0.174 0.000 1.272 6 Q HN 0.763 nan 8.270 nan 0.000 0.442 7 S N 1.046 116.830 115.700 0.139 0.000 2.541 7 S HA 0.684 5.152 4.470 -0.003 0.000 0.271 7 S C -2.842 171.818 174.600 0.100 0.000 1.133 7 S CA -1.435 56.826 58.200 0.102 0.000 0.876 7 S CB 2.028 65.277 63.200 0.082 0.000 1.105 7 S HN 0.324 nan 8.310 nan 0.000 0.470 8 P HA 0.243 nan 4.420 nan 0.000 0.276 8 P C 0.994 178.333 177.300 0.065 0.000 1.261 8 P CA -0.462 62.674 63.100 0.059 0.000 0.800 8 P CB 0.777 32.504 31.700 0.044 0.000 1.066 9 S N -0.466 115.267 115.700 0.054 0.000 2.423 9 S HA -0.004 4.464 4.470 -0.003 0.000 0.231 9 S C 0.845 175.474 174.600 0.048 0.000 1.014 9 S CA 0.808 59.038 58.200 0.051 0.000 0.965 9 S CB -0.753 62.472 63.200 0.042 0.000 0.785 9 S HN 0.766 nan 8.310 nan 0.000 0.495 10 S N 0.425 116.153 115.700 0.046 0.000 2.565 10 S HA 0.727 5.195 4.470 -0.003 0.000 0.269 10 S C -1.136 173.492 174.600 0.046 0.000 1.153 10 S CA -0.908 57.321 58.200 0.050 0.000 0.835 10 S CB 1.487 64.712 63.200 0.041 0.000 1.122 10 S HN 1.044 nan 8.310 nan 0.000 0.462 11 L N -0.995 120.260 121.223 0.053 0.000 2.518 11 L HA 1.052 5.391 4.340 -0.003 0.000 0.257 11 L C -1.137 175.767 176.870 0.055 0.000 0.980 11 L CA -1.231 53.635 54.840 0.044 0.000 0.837 11 L CB 1.509 43.586 42.059 0.029 0.000 1.410 11 L HN 1.117 nan 8.230 nan 0.000 0.410 12 A N 2.064 124.914 122.820 0.051 0.000 2.356 12 A HA 0.888 5.206 4.320 -0.003 0.000 0.310 12 A C -0.690 176.923 177.584 0.048 0.000 1.075 12 A CA -0.271 51.806 52.037 0.068 0.000 0.746 12 A CB 1.757 20.811 19.000 0.090 0.000 1.221 12 A HN 1.528 nan 8.150 nan 0.000 0.443 13 V N -0.246 119.692 119.914 0.039 0.000 3.007 13 V HA 0.818 4.936 4.120 -0.003 0.000 0.311 13 V C -0.008 176.088 176.094 0.003 0.000 1.120 13 V CA -0.714 61.594 62.300 0.013 0.000 0.980 13 V CB 1.422 33.239 31.823 -0.009 0.000 1.033 13 V HN 0.776 nan 8.190 nan 0.000 0.429 14 S N 1.254 116.946 115.700 -0.013 0.000 2.603 14 S HA 0.502 4.970 4.470 -0.003 0.000 0.268 14 S C 0.144 174.721 174.600 -0.038 0.000 1.317 14 S CA -0.467 57.713 58.200 -0.032 0.000 1.012 14 S CB 1.446 64.626 63.200 -0.035 0.000 0.926 14 S HN 0.856 nan 8.310 nan 0.000 0.539 15 V N 2.371 122.257 119.914 -0.046 0.000 2.584 15 V HA 0.320 4.439 4.120 -0.003 0.000 0.303 15 V C 1.505 177.572 176.094 -0.046 0.000 1.035 15 V CA 1.771 64.044 62.300 -0.045 0.000 1.172 15 V CB -0.211 31.584 31.823 -0.046 0.000 0.896 15 V HN 1.277 nan 8.190 nan 0.000 0.486 16 G N 3.493 112.261 108.800 -0.053 0.000 2.284 16 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.216 16 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.216 16 G C 0.113 174.977 174.900 -0.061 0.000 1.009 16 G CA 0.028 45.095 45.100 -0.056 0.000 0.625 16 G HN 0.644 nan 8.290 nan 0.000 0.501 17 E N 1.230 121.396 120.200 -0.057 0.000 2.398 17 E HA 0.318 4.667 4.350 -0.003 0.000 0.263 17 E C 0.394 176.947 176.600 -0.079 0.000 1.046 17 E CA -0.048 56.317 56.400 -0.057 0.000 0.908 17 E CB 0.843 30.516 29.700 -0.045 0.000 0.963 17 E HN 0.385 nan 8.360 nan 0.000 0.431 18 K N 1.838 122.192 120.400 -0.078 0.000 2.270 18 K HA 0.230 4.549 4.320 -0.003 0.000 0.276 18 K C -0.686 175.856 176.600 -0.097 0.000 1.023 18 K CA -0.412 55.816 56.287 -0.098 0.000 0.955 18 K CB 0.909 33.359 32.500 -0.083 0.000 0.975 18 K HN 0.329 nan 8.250 nan 0.000 0.471 19 V N 0.911 120.747 119.914 -0.129 0.000 2.823 19 V HA 0.671 4.790 4.120 -0.003 0.000 0.312 19 V C -0.865 175.143 176.094 -0.143 0.000 1.072 19 V CA -0.363 61.863 62.300 -0.122 0.000 0.937 19 V CB 1.728 33.475 31.823 -0.126 0.000 1.013 19 V HN 0.960 nan 8.190 nan 0.000 0.430 20 T N 3.994 118.482 114.554 -0.109 0.000 2.861 20 T HA 0.810 5.159 4.350 -0.003 0.000 0.287 20 T C -0.554 174.095 174.700 -0.085 0.000 1.003 20 T CA -0.705 61.330 62.100 -0.108 0.000 0.977 20 T CB 1.599 70.427 68.868 -0.067 0.000 0.996 20 T HN 1.510 nan 8.240 nan 0.000 0.448 21 M N 0.966 120.503 119.600 -0.104 0.000 2.550 21 M HA 0.776 5.255 4.480 -0.003 0.000 0.292 21 M C -0.689 175.674 176.300 0.106 0.000 1.221 21 M CA -0.934 54.363 55.300 -0.005 0.000 0.873 21 M CB 2.372 34.966 32.600 -0.009 0.000 1.727 21 M HN 0.600 nan 8.290 nan 0.000 0.459 22 S N 0.853 116.678 115.700 0.209 0.000 2.537 22 S HA 0.767 5.236 4.470 -0.003 0.000 0.301 22 S C -1.335 173.495 174.600 0.383 0.000 1.092 22 S CA -0.532 57.837 58.200 0.281 0.000 1.048 22 S CB 1.794 65.092 63.200 0.164 0.000 1.053 22 S HN 0.958 nan 8.310 nan 0.000 0.501 23 c N 4.970 123.822 118.600 0.420 0.000 2.446 23 c HA 0.687 5.256 4.570 -0.003 0.000 0.329 23 c C -1.102 173.149 174.090 0.268 0.000 1.166 23 c CA -0.560 55.932 56.329 0.271 0.000 1.341 23 c CB -0.116 42.431 42.510 0.062 0.000 1.970 23 c HN 1.005 nan 8.230 nan 0.000 0.452 24 K N 4.009 124.515 120.400 0.177 0.000 2.323 24 K HA 0.583 4.901 4.320 -0.003 0.000 0.259 24 K C -0.215 176.457 176.600 0.121 0.000 0.947 24 K CA -0.075 56.304 56.287 0.153 0.000 0.819 24 K CB 2.012 34.568 32.500 0.094 0.000 1.109 24 K HN 0.822 nan 8.250 nan 0.000 0.429 25 S N 0.124 115.908 115.700 0.140 0.000 2.617 25 S HA 0.135 4.603 4.470 -0.003 0.000 0.283 25 S C 1.048 175.672 174.600 0.040 0.000 1.189 25 S CA -0.681 57.566 58.200 0.079 0.000 1.036 25 S CB 1.647 64.901 63.200 0.090 0.000 1.014 25 S HN 0.615 nan 8.310 nan 0.000 0.522 26 S N 0.391 116.100 115.700 0.016 0.000 2.489 26 S HA 0.016 4.485 4.470 -0.003 0.000 0.228 26 S C 0.577 175.172 174.600 -0.009 0.000 0.995 26 S CA 0.223 58.427 58.200 0.006 0.000 0.934 26 S CB -0.722 62.480 63.200 0.003 0.000 0.771 26 S HN 0.968 nan 8.310 nan 0.000 0.522 27 Q N 0.226 120.010 119.800 -0.026 0.000 2.495 27 Q HA 0.638 4.977 4.340 -0.003 0.000 0.287 27 Q C -0.783 175.160 176.000 -0.095 0.000 1.078 27 Q CA -0.893 54.877 55.803 -0.056 0.000 0.793 27 Q CB 1.314 30.015 28.738 -0.062 0.000 1.459 27 Q HN 0.014 nan 8.270 nan 0.000 0.422 28 S N 0.468 116.095 115.700 -0.122 0.000 2.560 28 S HA 0.132 4.601 4.470 -0.003 0.000 0.284 28 S C 0.446 174.823 174.600 -0.371 0.000 1.327 28 S CA -0.300 57.816 58.200 -0.140 0.000 1.055 28 S CB -0.032 63.105 63.200 -0.105 0.000 0.868 28 S HN 0.578 nan 8.310 nan 0.000 0.506 29 L N 4.006 125.114 121.223 -0.192 0.000 2.769 29 L HA 0.360 4.699 4.340 -0.003 0.000 0.240 29 L C -0.032 176.860 176.870 0.036 0.000 1.163 29 L CA -0.285 54.368 54.840 -0.311 0.000 0.962 29 L CB 0.017 42.068 42.059 -0.013 0.000 1.258 29 L HN 0.468 nan 8.230 nan 0.000 0.513 30 L N 0.240 121.506 121.223 0.072 0.000 2.260 30 L HA 0.236 4.574 4.340 -0.003 0.000 0.289 30 L C -0.527 176.574 176.870 0.386 0.000 1.057 30 L CA -0.149 54.858 54.840 0.278 0.000 0.811 30 L CB 0.418 42.579 42.059 0.170 0.000 1.184 30 L HN -0.012 nan 8.230 nan 0.000 0.429 31 Y N 4.737 125.288 120.300 0.420 0.000 2.404 31 Y HA 0.100 4.649 4.550 -0.002 0.000 0.344 31 Y C 1.426 177.450 175.900 0.207 0.000 0.995 31 Y CA -0.200 58.104 58.100 0.340 0.000 1.201 31 Y CB 0.780 39.407 38.460 0.279 0.000 1.151 31 Y HN 0.891 nan 8.280 nan 0.000 0.517 32 N N 3.631 122.248 118.700 -0.138 0.000 2.094 32 N HA -0.260 4.479 4.740 -0.003 0.000 0.191 32 N C 1.039 176.386 175.510 -0.272 0.000 1.023 32 N CA 2.018 54.966 53.050 -0.170 0.000 0.857 32 N CB -0.016 38.385 38.487 -0.143 0.000 1.013 32 N HN 0.717 nan 8.380 nan 0.000 0.426 33 N N 0.144 118.472 118.700 -0.620 0.000 2.244 33 N HA -0.111 4.628 4.740 -0.003 0.000 0.183 33 N C 0.558 175.984 175.510 -0.141 0.000 1.016 33 N CA 1.240 54.051 53.050 -0.398 0.000 0.866 33 N CB -0.366 37.823 38.487 -0.497 0.000 0.980 33 N HN 0.647 nan 8.380 nan 0.000 0.430 34 N N -0.716 117.965 118.700 -0.032 0.000 2.159 34 N HA 0.027 4.766 4.740 -0.003 0.000 0.217 34 N C -0.390 175.154 175.510 0.055 0.000 1.223 34 N CA 0.060 53.151 53.050 0.067 0.000 0.896 34 N CB 0.186 38.766 38.487 0.156 0.000 1.064 34 N HN -0.225 nan 8.380 nan 0.000 0.518 35 Q N -0.344 119.503 119.800 0.078 0.000 2.481 35 Q HA -0.192 4.146 4.340 -0.003 0.000 0.272 35 Q C -0.973 175.094 176.000 0.111 0.000 1.157 35 Q CA 1.038 56.892 55.803 0.086 0.000 0.935 35 Q CB -1.850 26.907 28.738 0.032 0.000 1.338 35 Q HN 0.660 nan 8.270 nan 0.000 0.494 36 K N 0.754 121.265 120.400 0.185 0.000 2.123 36 K HA 0.411 4.729 4.320 -0.003 0.000 0.259 36 K C 0.220 177.064 176.600 0.407 0.000 0.960 36 K CA -0.704 55.657 56.287 0.124 0.000 0.872 36 K CB 0.951 33.282 32.500 -0.282 0.000 1.079 36 K HN 0.002 nan 8.250 nan 0.000 0.440 37 N N 2.052 120.979 118.700 0.379 0.000 2.419 37 N HA 0.140 4.878 4.740 -0.003 0.000 0.277 37 N C -1.010 174.700 175.510 0.332 0.000 1.006 37 N CA -0.246 53.072 53.050 0.446 0.000 0.923 37 N CB 0.859 39.620 38.487 0.456 0.000 1.140 37 N HN 0.468 nan 8.380 nan 0.000 0.488 38 Y N 2.435 122.764 120.300 0.048 0.000 2.767 38 Y HA 0.271 4.819 4.550 -0.003 0.000 0.354 38 Y C -0.063 175.181 175.900 -1.093 0.000 1.292 38 Y CA -0.509 57.247 58.100 -0.574 0.000 1.749 38 Y CB 0.304 38.571 38.460 -0.323 0.000 1.841 38 Y HN 0.353 nan 8.280 nan 0.000 0.454 39 L N 1.516 122.346 121.223 -0.654 0.000 2.436 39 L HA 0.913 5.251 4.340 -0.003 0.000 0.268 39 L C -1.086 175.697 176.870 -0.145 0.000 0.974 39 L CA -0.567 53.968 54.840 -0.508 0.000 0.826 39 L CB 1.585 43.140 42.059 -0.840 0.000 1.291 39 L HN 0.210 nan 8.230 nan 0.000 0.406 40 A N 3.241 125.993 122.820 -0.114 0.000 2.384 40 A HA 0.862 5.181 4.320 -0.003 0.000 0.312 40 A C -2.049 175.339 177.584 -0.328 0.000 1.113 40 A CA -0.460 51.496 52.037 -0.134 0.000 0.779 40 A CB 0.912 19.806 19.000 -0.176 0.000 1.307 40 A HN 0.714 nan 8.150 nan 0.000 0.436 41 W N -0.215 120.947 121.300 -0.231 0.000 2.736 41 W HA 0.678 5.336 4.660 -0.003 0.000 0.335 41 W C -1.220 175.122 176.519 -0.295 0.000 1.059 41 W CA 0.061 57.349 57.345 -0.095 0.000 1.226 41 W CB 1.652 31.128 29.460 0.026 0.000 1.416 41 W HN 0.622 nan 8.180 nan 0.000 0.505 42 Y N 0.847 121.421 120.300 0.457 0.000 2.536 42 Y HA 0.403 4.952 4.550 -0.002 0.000 0.347 42 Y C -0.191 175.869 175.900 0.266 0.000 1.000 42 Y CA -1.393 56.886 58.100 0.300 0.000 1.051 42 Y CB 2.194 40.819 38.460 0.274 0.000 1.259 42 Y HN 0.281 nan 8.280 nan 0.000 0.468 43 Q N 2.403 122.342 119.800 0.230 0.000 2.331 43 Q HA 0.341 4.679 4.340 -0.003 0.000 0.267 43 Q C -1.510 174.453 176.000 -0.062 0.000 1.006 43 Q CA -0.849 54.884 55.803 -0.117 0.000 0.818 43 Q CB 1.744 30.369 28.738 -0.189 0.000 1.276 43 Q HN 0.797 nan 8.270 nan 0.000 0.450 44 Q N 4.120 123.849 119.800 -0.119 0.000 2.381 44 Q HA 0.309 4.648 4.340 -0.003 0.000 0.263 44 Q C -1.181 174.770 176.000 -0.082 0.000 1.030 44 Q CA -0.447 55.340 55.803 -0.027 0.000 0.772 44 Q CB 1.108 29.908 28.738 0.104 0.000 1.232 44 Q HN 0.488 nan 8.270 nan 0.000 0.476 45 K N 3.625 123.987 120.400 -0.063 0.000 2.168 45 K HA 0.288 4.606 4.320 -0.003 0.000 0.258 45 K C -2.374 174.217 176.600 -0.014 0.000 1.010 45 K CA -1.698 54.564 56.287 -0.042 0.000 0.929 45 K CB 0.357 32.844 32.500 -0.022 0.000 0.998 45 K HN 0.428 nan 8.250 nan 0.000 0.479 46 P HA -0.075 nan 4.420 nan 0.000 0.261 46 P C 0.428 177.735 177.300 0.012 0.000 1.183 46 P CA 0.897 64.006 63.100 0.015 0.000 0.761 46 P CB 0.368 32.084 31.700 0.027 0.000 0.785 47 G N 1.699 110.507 108.800 0.013 0.000 2.184 47 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.264 47 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.264 47 G C 0.047 174.945 174.900 -0.003 0.000 0.975 47 G CA -0.117 44.988 45.100 0.008 0.000 0.642 47 G HN 0.583 nan 8.290 nan 0.000 0.536 48 Q N -0.039 119.757 119.800 -0.006 0.000 2.359 48 Q HA 0.645 4.984 4.340 -0.003 0.000 0.275 48 Q C 0.561 176.546 176.000 -0.024 0.000 1.082 48 Q CA -0.184 55.611 55.803 -0.013 0.000 0.849 48 Q CB 1.748 30.480 28.738 -0.010 0.000 1.377 48 Q HN 0.560 nan 8.270 nan 0.000 0.452 49 S N 0.354 116.035 115.700 -0.032 0.000 2.614 49 S HA 0.398 4.866 4.470 -0.003 0.000 0.265 49 S C -2.405 172.172 174.600 -0.038 0.000 1.303 49 S CA -1.096 57.072 58.200 -0.053 0.000 1.000 49 S CB 0.216 63.381 63.200 -0.059 0.000 0.935 49 S HN 0.255 nan 8.310 nan 0.000 0.551 50 P HA 0.239 nan 4.420 nan 0.000 0.268 50 P C -0.695 176.643 177.300 0.064 0.000 1.208 50 P CA -0.137 62.961 63.100 -0.003 0.000 0.777 50 P CB 0.323 31.937 31.700 -0.143 0.000 0.875 51 K N 1.582 122.070 120.400 0.147 0.000 2.378 51 K HA 0.396 4.714 4.320 -0.003 0.000 0.252 51 K C -0.813 175.931 176.600 0.240 0.000 0.931 51 K CA -1.164 55.210 56.287 0.146 0.000 0.794 51 K CB 1.857 34.387 32.500 0.050 0.000 1.181 51 K HN 0.269 nan 8.250 nan 0.000 0.425 52 L N 4.050 125.390 121.223 0.195 0.000 2.410 52 L HA 0.091 4.430 4.340 -0.003 0.000 0.273 52 L C 0.369 177.224 176.870 -0.025 0.000 1.144 52 L CA 0.615 55.471 54.840 0.028 0.000 0.863 52 L CB 0.190 42.247 42.059 -0.002 0.000 1.140 52 L HN 0.735 nan 8.230 nan 0.000 0.463 53 L N 5.128 126.310 121.223 -0.069 0.000 2.349 53 L HA 0.308 4.646 4.340 -0.003 0.000 0.200 53 L C -0.009 176.865 176.870 0.006 0.000 1.064 53 L CA 0.130 54.933 54.840 -0.062 0.000 0.821 53 L CB 0.131 42.130 42.059 -0.101 0.000 1.027 53 L HN 0.445 nan 8.230 nan 0.000 0.476 54 I N -0.770 119.830 120.570 0.050 0.000 2.722 54 I HA 0.307 4.475 4.170 -0.003 0.000 0.295 54 I C -1.173 175.008 176.117 0.106 0.000 1.161 54 I CA -0.622 60.726 61.300 0.081 0.000 1.032 54 I CB 1.990 40.109 38.000 0.199 0.000 1.244 54 I HN 0.019 nan 8.210 nan 0.000 0.421 55 Y N 0.367 120.658 120.300 -0.015 0.000 2.669 55 Y HA 0.603 5.151 4.550 -0.003 0.000 0.335 55 Y C -0.567 175.368 175.900 0.059 0.000 1.116 55 Y CA -2.049 55.986 58.100 -0.109 0.000 1.081 55 Y CB 0.487 38.737 38.460 -0.350 0.000 1.297 55 Y HN 0.662 nan 8.280 nan 0.000 0.484 56 W N 1.120 122.572 121.300 0.254 0.000 5.950 56 W HA -0.182 4.477 4.660 -0.002 0.000 0.383 56 W C 1.241 177.779 176.519 0.031 0.000 1.418 56 W CA 1.420 58.813 57.345 0.080 0.000 0.994 56 W CB -1.523 27.948 29.460 0.018 0.000 2.552 56 W HN 1.318 nan 8.180 nan 0.000 1.551 57 A N -2.267 120.676 122.820 0.206 0.000 3.925 57 A HA -0.461 3.858 4.320 -0.003 0.000 0.247 57 A C 1.607 179.348 177.584 0.261 0.000 0.630 57 A CA 3.087 55.257 52.037 0.223 0.000 1.174 57 A CB -1.978 17.215 19.000 0.321 0.000 1.222 57 A HN 1.448 nan 8.150 nan 0.000 0.676 58 S N -3.138 112.665 115.700 0.171 0.000 2.820 58 S HA 0.394 4.862 4.470 -0.003 0.000 0.265 58 S C 0.198 174.798 174.600 -0.000 0.000 1.043 58 S CA 0.889 59.151 58.200 0.104 0.000 1.245 58 S CB 0.059 63.324 63.200 0.109 0.000 1.187 58 S HN 0.856 nan 8.310 nan 0.000 0.673 59 T N 3.394 117.879 114.554 -0.116 0.000 2.743 59 T HA 0.387 4.736 4.350 -0.003 0.000 0.293 59 T C -0.220 174.257 174.700 -0.371 0.000 0.945 59 T CA -0.319 61.601 62.100 -0.300 0.000 1.030 59 T CB 0.970 69.513 68.868 -0.541 0.000 0.912 59 T HN 0.343 nan 8.240 nan 0.000 0.483 60 R N 2.492 122.896 120.500 -0.160 0.000 2.340 60 R HA 0.194 4.533 4.340 -0.003 0.000 0.300 60 R C 0.251 176.557 176.300 0.010 0.000 1.069 60 R CA -0.575 55.493 56.100 -0.054 0.000 0.984 60 R CB 0.539 30.846 30.300 0.012 0.000 1.003 60 R HN 0.552 nan 8.270 nan 0.000 0.459 61 E N 2.447 122.707 120.200 0.100 0.000 2.392 61 E HA -0.001 4.347 4.350 -0.003 0.000 0.264 61 E C -0.728 175.936 176.600 0.107 0.000 1.024 61 E CA -0.034 56.482 56.400 0.193 0.000 0.903 61 E CB 0.759 30.550 29.700 0.151 0.000 0.963 61 E HN 0.586 nan 8.360 nan 0.000 0.432 62 S N 2.921 118.685 115.700 0.106 0.000 2.558 62 S HA 0.304 4.772 4.470 -0.003 0.000 0.293 62 S C 1.217 175.848 174.600 0.052 0.000 1.292 62 S CA -0.004 58.238 58.200 0.069 0.000 1.063 62 S CB 0.459 63.694 63.200 0.059 0.000 0.831 62 S HN 1.325 nan 8.310 nan 0.000 0.499 63 G N 1.214 110.042 108.800 0.047 0.000 2.176 63 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.253 63 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.253 63 G C 0.033 174.961 174.900 0.047 0.000 0.979 63 G CA -0.072 45.053 45.100 0.042 0.000 0.641 63 G HN 1.204 nan 8.290 nan 0.000 0.530 64 V N 2.519 122.462 119.914 0.049 0.000 2.498 64 V HA 0.439 4.558 4.120 -0.003 0.000 0.279 64 V C -1.480 174.693 176.094 0.131 0.000 1.048 64 V CA -1.451 60.878 62.300 0.048 0.000 0.967 64 V CB 1.434 33.254 31.823 -0.006 0.000 0.988 64 V HN 0.109 nan 8.190 nan 0.000 0.473 65 P HA 0.036 nan 4.420 nan 0.000 0.265 65 P C 0.195 177.634 177.300 0.232 0.000 1.193 65 P CA -0.055 63.185 63.100 0.233 0.000 0.765 65 P CB 0.399 32.276 31.700 0.295 0.000 0.823 66 D N 3.309 123.775 120.400 0.110 0.000 2.392 66 D HA -0.174 4.465 4.640 -0.003 0.000 0.228 66 D C 1.319 177.628 176.300 0.015 0.000 1.003 66 D CA 0.701 54.742 54.000 0.069 0.000 0.917 66 D CB -0.504 40.318 40.800 0.036 0.000 0.890 66 D HN 0.448 nan 8.370 nan 0.000 0.532 67 R N -0.331 120.143 120.500 -0.044 0.000 2.237 67 R HA -0.004 4.335 4.340 -0.003 0.000 0.219 67 R C -0.148 175.947 176.300 -0.342 0.000 1.080 67 R CA 0.273 56.244 56.100 -0.216 0.000 0.995 67 R CB -0.618 29.489 30.300 -0.322 0.000 0.875 67 R HN 0.081 nan 8.270 nan 0.000 0.462 68 F N 1.538 121.451 119.950 -0.062 0.000 2.405 68 F HA 0.329 4.854 4.527 -0.003 0.000 0.355 68 F C -0.020 175.721 175.800 -0.099 0.000 1.121 68 F CA -0.353 57.586 58.000 -0.101 0.000 1.112 68 F CB 2.004 40.962 39.000 -0.069 0.000 1.126 68 F HN -0.182 nan 8.300 nan 0.000 0.481 69 T N 2.280 116.842 114.554 0.013 0.000 2.879 69 T HA 0.581 4.930 4.350 -0.003 0.000 0.290 69 T C 0.022 174.683 174.700 -0.065 0.000 0.993 69 T CA -0.893 61.198 62.100 -0.014 0.000 0.975 69 T CB 1.598 70.446 68.868 -0.032 0.000 0.981 69 T HN 0.779 nan 8.240 nan 0.000 0.439 70 G N 1.562 110.352 108.800 -0.017 0.000 2.371 70 G HA2 0.666 4.625 3.960 -0.003 0.000 0.326 70 G HA3 0.666 4.625 3.960 -0.003 0.000 0.326 70 G C -0.417 174.557 174.900 0.124 0.000 1.127 70 G CA -0.538 44.578 45.100 0.026 0.000 0.885 70 G HN 0.892 nan 8.290 nan 0.000 0.477 71 S N -0.254 115.564 115.700 0.196 0.000 2.705 71 S HA 0.950 5.418 4.470 -0.003 0.000 0.280 71 S C -0.009 174.757 174.600 0.277 0.000 1.174 71 S CA 0.045 58.358 58.200 0.188 0.000 0.823 71 S CB 1.597 64.849 63.200 0.087 0.000 1.162 71 S HN 2.589 nan 8.310 nan 0.000 0.487 72 G N -0.231 108.656 108.800 0.145 0.000 2.541 72 G HA2 0.395 4.354 3.960 -0.003 0.000 0.686 72 G HA3 0.395 4.354 3.960 -0.003 0.000 0.686 72 G C -0.546 174.292 174.900 -0.103 0.000 1.286 72 G CA -0.155 44.922 45.100 -0.038 0.000 0.894 72 G HN 1.897 nan 8.290 nan 0.000 0.575 73 S N -0.833 114.595 115.700 -0.452 0.000 2.537 73 S HA 0.840 5.308 4.470 -0.003 0.000 0.271 73 S C 0.940 175.299 174.600 -0.402 0.000 1.148 73 S CA 1.374 59.431 58.200 -0.238 0.000 0.868 73 S CB 1.022 64.199 63.200 -0.039 0.000 1.115 73 S HN 3.010 nan 8.310 nan 0.000 0.461 74 G N 2.786 111.518 108.800 -0.113 0.000 3.031 74 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.289 74 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.289 74 G C 0.957 175.820 174.900 -0.061 0.000 1.393 74 G CA 1.344 46.401 45.100 -0.071 0.000 1.010 74 G HN 1.929 nan 8.290 nan 0.000 0.579 75 T N -2.256 112.187 114.554 -0.184 0.000 2.971 75 T HA 0.454 4.802 4.350 -0.003 0.000 0.252 75 T C 0.048 174.663 174.700 -0.142 0.000 1.022 75 T CA 1.221 63.290 62.100 -0.051 0.000 0.980 75 T CB 0.679 69.533 68.868 -0.024 0.000 1.044 75 T HN 0.391 nan 8.240 nan 0.000 0.501 76 D N 1.001 121.114 120.400 -0.478 0.000 2.440 76 D HA 0.608 5.246 4.640 -0.003 0.000 0.239 76 D C -1.324 174.688 176.300 -0.481 0.000 1.084 76 D CA -0.393 53.435 54.000 -0.286 0.000 0.843 76 D CB 0.935 41.637 40.800 -0.163 0.000 1.097 76 D HN 0.254 nan 8.370 nan 0.000 0.531 77 F N 0.300 120.334 119.950 0.140 0.000 2.577 77 F HA 0.615 5.141 4.527 -0.002 0.000 0.318 77 F C 0.562 176.561 175.800 0.331 0.000 1.065 77 F CA -0.637 57.505 58.000 0.237 0.000 0.929 77 F CB 2.315 41.472 39.000 0.261 0.000 1.237 77 F HN -0.098 nan 8.300 nan 0.000 0.468 78 T N 2.723 117.580 114.554 0.504 0.000 2.916 78 T HA 0.503 4.852 4.350 -0.003 0.000 0.298 78 T C -1.714 172.981 174.700 -0.008 0.000 1.031 78 T CA -0.484 61.765 62.100 0.248 0.000 0.993 78 T CB 1.854 70.778 68.868 0.094 0.000 1.045 78 T HN 0.411 nan 8.240 nan 0.000 0.454 79 L N 3.127 124.059 121.223 -0.486 0.000 2.287 79 L HA 0.672 5.011 4.340 -0.003 0.000 0.287 79 L C -0.387 176.226 176.870 -0.428 0.000 1.022 79 L CA 0.188 54.542 54.840 -0.810 0.000 0.814 79 L CB 1.272 42.333 42.059 -1.665 0.000 1.217 79 L HN 0.650 nan 8.230 nan 0.000 0.420 80 T N 6.289 120.670 114.554 -0.287 0.000 2.823 80 T HA 0.599 4.947 4.350 -0.003 0.000 0.279 80 T C -0.161 174.385 174.700 -0.256 0.000 0.998 80 T CA -0.168 61.799 62.100 -0.222 0.000 0.994 80 T CB 0.997 69.777 68.868 -0.145 0.000 0.960 80 T HN 0.408 nan 8.240 nan 0.000 0.448 81 I N 2.799 123.188 120.570 -0.302 0.000 2.354 81 I HA 0.188 4.357 4.170 -0.003 0.000 0.286 81 I C 1.614 177.553 176.117 -0.296 0.000 1.007 81 I CA -0.573 60.471 61.300 -0.426 0.000 1.167 81 I CB 1.718 39.413 38.000 -0.508 0.000 1.320 81 I HN 0.772 nan 8.210 nan 0.000 0.458 82 S N 3.082 118.620 115.700 -0.270 0.000 2.382 82 S HA -0.086 4.383 4.470 -0.003 0.000 0.228 82 S C 0.910 175.417 174.600 -0.156 0.000 1.027 82 S CA 0.582 58.676 58.200 -0.176 0.000 0.991 82 S CB 0.039 63.154 63.200 -0.143 0.000 0.823 82 S HN 0.589 nan 8.310 nan 0.000 0.469 83 S N 0.977 116.568 115.700 -0.182 0.000 2.680 83 S HA 0.490 4.959 4.470 -0.003 0.000 0.262 83 S C -0.615 173.886 174.600 -0.164 0.000 1.138 83 S CA -0.715 57.401 58.200 -0.140 0.000 1.072 83 S CB 1.072 64.207 63.200 -0.108 0.000 1.097 83 S HN 0.759 nan 8.310 nan 0.000 0.468 84 V N 3.189 123.017 119.914 -0.143 0.000 2.715 84 V HA 0.590 4.709 4.120 -0.003 0.000 0.299 84 V C 0.026 176.071 176.094 -0.082 0.000 1.054 84 V CA -0.234 61.988 62.300 -0.131 0.000 1.077 84 V CB 0.445 32.214 31.823 -0.090 0.000 0.972 84 V HN 0.768 nan 8.190 nan 0.000 0.484 85 K N 2.793 123.160 120.400 -0.056 0.000 2.238 85 K HA 0.726 5.044 4.320 -0.003 0.000 0.239 85 K C 1.214 177.817 176.600 0.005 0.000 0.987 85 K CA -0.343 55.931 56.287 -0.022 0.000 0.857 85 K CB 1.992 34.489 32.500 -0.005 0.000 1.154 85 K HN 0.761 nan 8.250 nan 0.000 0.439 86 A N 1.453 124.272 122.820 -0.002 0.000 1.978 86 A HA -0.176 4.143 4.320 -0.003 0.000 0.220 86 A C 1.585 179.180 177.584 0.019 0.000 1.170 86 A CA 1.626 53.661 52.037 -0.004 0.000 0.636 86 A CB -0.448 18.540 19.000 -0.021 0.000 0.810 86 A HN 0.831 nan 8.150 nan 0.000 0.448 87 E N -0.185 120.038 120.200 0.038 0.000 2.511 87 E HA -0.102 4.246 4.350 -0.003 0.000 0.196 87 E C -0.184 176.480 176.600 0.106 0.000 1.066 87 E CA 0.749 57.184 56.400 0.058 0.000 0.871 87 E CB -0.297 29.439 29.700 0.060 0.000 0.863 87 E HN 0.480 nan 8.360 nan 0.000 0.520 88 D N 1.526 122.008 120.400 0.138 0.000 2.340 88 D HA 0.063 4.702 4.640 -0.003 0.000 0.220 88 D C 0.729 177.183 176.300 0.256 0.000 1.039 88 D CA -0.013 54.140 54.000 0.255 0.000 0.866 88 D CB -0.114 40.841 40.800 0.258 0.000 0.913 88 D HN 0.292 nan 8.370 nan 0.000 0.523 89 L N -0.373 120.936 121.223 0.145 0.000 2.540 89 L HA 0.450 4.788 4.340 -0.003 0.000 0.276 89 L C 0.010 176.924 176.870 0.073 0.000 1.212 89 L CA -0.179 54.734 54.840 0.123 0.000 0.893 89 L CB 0.342 42.441 42.059 0.068 0.000 1.138 89 L HN -0.078 nan 8.230 nan 0.000 0.491 90 A N 2.540 125.390 122.820 0.051 0.000 2.489 90 A HA 0.632 4.951 4.320 -0.003 0.000 0.293 90 A C -1.240 176.246 177.584 -0.164 0.000 1.004 90 A CA -0.490 51.462 52.037 -0.142 0.000 0.626 90 A CB 0.409 19.153 19.000 -0.427 0.000 1.345 90 A HN 0.671 nan 8.150 nan 0.000 0.447 91 V N 1.047 120.820 119.914 -0.235 0.000 2.407 91 V HA 0.486 4.605 4.120 -0.003 0.000 0.278 91 V C -1.058 174.783 176.094 -0.421 0.000 1.037 91 V CA -0.139 62.013 62.300 -0.248 0.000 0.900 91 V CB 0.803 32.480 31.823 -0.244 0.000 0.983 91 V HN 0.671 nan 8.190 nan 0.000 0.459 92 Y N 4.092 124.328 120.300 -0.105 0.000 2.328 92 Y HA 0.585 5.134 4.550 -0.002 0.000 0.337 92 Y C -0.373 175.559 175.900 0.053 0.000 1.008 92 Y CA -0.396 57.758 58.100 0.091 0.000 1.129 92 Y CB 1.273 39.839 38.460 0.178 0.000 1.185 92 Y HN 0.527 nan 8.280 nan 0.000 0.476 93 Y N 2.088 122.692 120.300 0.505 0.000 2.393 93 Y HA 0.507 5.056 4.550 -0.003 0.000 0.341 93 Y C 0.231 176.347 175.900 0.361 0.000 0.988 93 Y CA -1.201 57.143 58.100 0.406 0.000 1.078 93 Y CB 1.312 39.976 38.460 0.340 0.000 1.203 93 Y HN 0.737 nan 8.280 nan 0.000 0.453 94 c N 1.713 120.396 118.600 0.139 0.000 2.325 94 c HA 0.791 5.359 4.570 -0.003 0.000 0.370 94 c C -0.584 173.482 174.090 -0.039 0.000 1.217 94 c CA -0.616 55.491 56.329 -0.370 0.000 2.254 94 c CB 1.380 43.256 42.510 -1.056 0.000 2.282 94 c HN 0.870 nan 8.230 nan 0.000 0.564 95 Q N 1.090 120.775 119.800 -0.191 0.000 2.320 95 Q HA 0.417 4.755 4.340 -0.003 0.000 0.272 95 Q C -1.607 174.257 176.000 -0.226 0.000 1.023 95 Q CA -0.055 55.588 55.803 -0.266 0.000 0.855 95 Q CB 2.247 30.755 28.738 -0.384 0.000 1.367 95 Q HN 0.972 nan 8.270 nan 0.000 0.406 96 Q N 1.995 121.678 119.800 -0.196 0.000 2.230 96 Q HA 0.369 4.708 4.340 -0.003 0.000 0.253 96 Q C -0.914 175.140 176.000 0.090 0.000 0.919 96 Q CA -0.176 55.547 55.803 -0.134 0.000 0.908 96 Q CB 0.613 29.290 28.738 -0.101 0.000 1.245 96 Q HN 0.663 nan 8.270 nan 0.000 0.437 97 Y N -0.250 120.140 120.300 0.150 0.000 2.715 97 Y HA 0.337 4.885 4.550 -0.003 0.000 0.255 97 Y C 0.188 176.340 175.900 0.420 0.000 1.139 97 Y CA -1.167 57.121 58.100 0.314 0.000 1.151 97 Y CB -0.407 38.049 38.460 -0.006 0.000 1.201 97 Y HN 0.768 nan 8.280 nan 0.000 0.556 98 Y N 1.182 121.511 120.300 0.048 0.000 2.184 98 Y HA 0.143 4.692 4.550 -0.003 0.000 0.290 98 Y C 0.814 176.675 175.900 -0.066 0.000 1.129 98 Y CA 1.436 59.465 58.100 -0.118 0.000 1.144 98 Y CB 0.412 38.785 38.460 -0.143 0.000 0.995 98 Y HN 0.250 nan 8.280 nan 0.000 0.513 99 S N -1.508 114.236 115.700 0.074 0.000 2.546 99 S HA 0.237 4.706 4.470 -0.003 0.000 0.274 99 S C -1.659 172.651 174.600 -0.483 0.000 1.121 99 S CA -0.790 57.340 58.200 -0.117 0.000 0.887 99 S CB 0.365 63.571 63.200 0.010 0.000 1.094 99 S HN 0.180 nan 8.310 nan 0.000 0.474 100 Y N 5.437 125.284 120.300 -0.756 0.000 2.497 100 Y HA 0.424 4.972 4.550 -0.002 0.000 0.334 100 Y C -1.997 173.632 175.900 -0.452 0.000 1.199 100 Y CA -1.046 56.504 58.100 -0.917 0.000 1.425 100 Y CB 0.491 38.646 38.460 -0.508 0.000 1.291 100 Y HN 0.474 nan 8.280 nan 0.000 0.562 101 P HA 0.135 nan 4.420 nan 0.000 0.275 101 P C -1.349 175.542 177.300 -0.681 0.000 1.228 101 P CA -0.012 62.463 63.100 -1.042 0.000 0.786 101 P CB 0.562 31.824 31.700 -0.731 0.000 0.927 102 F N 0.934 120.776 119.950 -0.180 0.000 2.427 102 F HA 0.342 4.867 4.527 -0.003 0.000 0.352 102 F C 1.401 177.107 175.800 -0.156 0.000 1.100 102 F CA 0.327 58.250 58.000 -0.129 0.000 1.191 102 F CB 0.687 39.632 39.000 -0.093 0.000 1.128 102 F HN 0.245 nan 8.300 nan 0.000 0.533 103 T N 0.036 114.557 114.554 -0.055 0.000 2.900 103 T HA 0.690 5.039 4.350 -0.003 0.000 0.295 103 T C -0.962 173.619 174.700 -0.199 0.000 1.044 103 T CA -0.876 61.190 62.100 -0.057 0.000 0.995 103 T CB 1.348 70.198 68.868 -0.029 0.000 1.072 103 T HN 0.232 nan 8.240 nan 0.000 0.473 104 F N 0.510 120.463 119.950 0.005 0.000 2.470 104 F HA 0.695 5.221 4.527 -0.002 0.000 0.329 104 F C 1.316 177.146 175.800 0.050 0.000 1.072 104 F CA -0.555 57.452 58.000 0.012 0.000 0.989 104 F CB 1.563 40.520 39.000 -0.072 0.000 1.193 104 F HN 0.996 nan 8.300 nan 0.000 0.481 105 G N -0.199 108.776 108.800 0.292 0.000 2.651 105 G HA2 0.310 4.269 3.960 -0.003 0.000 0.260 105 G HA3 0.310 4.269 3.960 -0.003 0.000 0.260 105 G C 0.546 175.656 174.900 0.351 0.000 1.216 105 G CA -0.158 45.088 45.100 0.243 0.000 0.913 105 G HN 0.735 nan 8.290 nan 0.000 0.535 106 S N -1.066 114.784 115.700 0.250 0.000 2.593 106 S HA 0.434 4.902 4.470 -0.003 0.000 0.217 106 S C 1.156 175.883 174.600 0.212 0.000 0.966 106 S CA 0.525 58.878 58.200 0.254 0.000 0.914 106 S CB -0.544 62.746 63.200 0.150 0.000 0.776 106 S HN 2.343 nan 8.310 nan 0.000 0.523 107 G N -0.114 108.749 108.800 0.105 0.000 2.692 107 G HA2 0.006 3.965 3.960 -0.003 0.000 0.686 107 G HA3 0.006 3.965 3.960 -0.003 0.000 0.686 107 G C -0.682 174.189 174.900 -0.049 0.000 1.243 107 G CA -0.584 44.362 45.100 -0.257 0.000 0.782 107 G HN 0.413 nan 8.290 nan 0.000 0.625 108 T N 1.863 116.415 114.554 -0.003 0.000 2.809 108 T HA 0.512 4.861 4.350 -0.003 0.000 0.284 108 T C 0.299 175.057 174.700 0.096 0.000 0.992 108 T CA -0.542 61.608 62.100 0.084 0.000 0.957 108 T CB 1.488 70.450 68.868 0.156 0.000 0.942 108 T HN 0.699 nan 8.240 nan 0.000 0.439 109 K N 3.642 124.081 120.400 0.065 0.000 2.276 109 K HA 0.432 4.750 4.320 -0.003 0.000 0.285 109 K C -0.870 175.805 176.600 0.126 0.000 1.062 109 K CA -0.730 55.603 56.287 0.077 0.000 0.918 109 K CB 0.456 32.984 32.500 0.046 0.000 1.055 109 K HN 0.320 nan 8.250 nan 0.000 0.477 110 L N 4.559 125.896 121.223 0.190 0.000 2.287 110 L HA 0.354 4.692 4.340 -0.003 0.000 0.287 110 L C -1.024 175.934 176.870 0.147 0.000 1.022 110 L CA 0.192 55.142 54.840 0.183 0.000 0.814 110 L CB 1.242 43.476 42.059 0.290 0.000 1.217 110 L HN 0.698 nan 8.230 nan 0.000 0.420 111 E N 4.961 125.232 120.200 0.119 0.000 2.281 111 E HA 0.543 4.892 4.350 -0.003 0.000 0.262 111 E C -1.088 175.579 176.600 0.111 0.000 0.933 111 E CA -0.984 55.492 56.400 0.126 0.000 0.809 111 E CB 2.306 32.097 29.700 0.152 0.000 1.242 111 E HN 0.378 nan 8.360 nan 0.000 0.418 112 I N 1.696 122.332 120.570 0.110 0.000 2.412 112 I HA 0.285 4.454 4.170 -0.003 0.000 0.296 112 I C -0.004 176.161 176.117 0.080 0.000 0.987 112 I CA -0.661 60.674 61.300 0.060 0.000 1.180 112 I CB 1.220 39.223 38.000 0.005 0.000 1.340 112 I HN 0.353 nan 8.210 nan 0.000 0.455 113 K N 6.175 126.589 120.400 0.023 0.000 2.110 113 K HA 0.700 5.018 4.320 -0.003 0.000 0.263 113 K C -0.234 176.211 176.600 -0.259 0.000 0.975 113 K CA -0.653 55.620 56.287 -0.023 0.000 0.895 113 K CB 2.173 34.707 32.500 0.057 0.000 1.060 113 K HN 0.662 nan 8.250 nan 0.000 0.448 114 R N -0.420 119.713 120.500 -0.612 0.000 2.844 114 R HA 0.633 4.972 4.340 -0.003 0.000 0.264 114 R C -1.291 174.769 176.300 -0.400 0.000 1.077 114 R CA -1.089 54.719 56.100 -0.485 0.000 0.953 114 R CB 0.601 30.594 30.300 -0.511 0.000 1.272 114 R HN 0.517 nan 8.270 nan 0.000 0.447 115 A N 0.974 123.676 122.820 -0.195 0.000 2.445 115 A HA 0.222 4.540 4.320 -0.003 0.000 0.242 115 A C -0.611 177.000 177.584 0.045 0.000 1.075 115 A CA -0.187 51.821 52.037 -0.049 0.000 0.777 115 A CB -0.161 18.826 19.000 -0.021 0.000 1.013 115 A HN 0.639 nan 8.150 nan 0.000 0.493 116 D N 0.425 120.915 120.400 0.150 0.000 2.472 116 D HA 0.412 5.050 4.640 -0.003 0.000 0.237 116 D C 0.145 176.563 176.300 0.197 0.000 1.141 116 D CA 1.622 55.757 54.000 0.225 0.000 0.875 116 D CB 0.737 41.597 40.800 0.101 0.000 1.192 116 D HN 0.769 nan 8.370 nan 0.000 0.450 117 A N 1.015 124.011 122.820 0.292 0.000 2.427 117 A HA 0.691 5.010 4.320 -0.003 0.000 0.298 117 A C -0.553 177.243 177.584 0.354 0.000 1.036 117 A CA -0.681 51.512 52.037 0.261 0.000 0.701 117 A CB 1.513 20.654 19.000 0.235 0.000 1.250 117 A HN 0.545 nan 8.150 nan 0.000 0.412 118 A N 3.668 126.635 122.820 0.245 0.000 2.340 118 A HA 0.782 5.101 4.320 -0.003 0.000 0.268 118 A C -2.250 175.429 177.584 0.158 0.000 1.100 118 A CA -1.401 50.766 52.037 0.216 0.000 0.803 118 A CB -0.159 18.911 19.000 0.117 0.000 1.043 118 A HN 0.613 nan 8.150 nan 0.000 0.488 119 P HA 0.256 nan 4.420 nan 0.000 0.276 119 P C -0.156 177.123 177.300 -0.034 0.000 1.244 119 P CA -0.011 63.105 63.100 0.027 0.000 0.801 119 P CB 0.853 32.414 31.700 -0.231 0.000 1.006 120 T N -1.372 113.157 114.554 -0.042 0.000 2.882 120 T HA 0.468 4.816 4.350 -0.003 0.000 0.287 120 T C -0.080 174.536 174.700 -0.140 0.000 0.992 120 T CA -0.605 61.457 62.100 -0.063 0.000 1.076 120 T CB 0.575 69.433 68.868 -0.018 0.000 0.961 120 T HN 0.147 nan 8.240 nan 0.000 0.490 121 V N 2.788 122.630 119.914 -0.119 0.000 2.555 121 V HA 0.662 4.781 4.120 -0.003 0.000 0.302 121 V C -0.078 175.965 176.094 -0.084 0.000 1.038 121 V CA -0.710 61.504 62.300 -0.144 0.000 0.887 121 V CB 1.966 33.690 31.823 -0.166 0.000 0.991 121 V HN 1.144 nan 8.190 nan 0.000 0.434 122 S N 4.459 120.133 115.700 -0.044 0.000 2.548 122 S HA 0.745 5.214 4.470 -0.003 0.000 0.286 122 S C -0.781 173.714 174.600 -0.175 0.000 1.098 122 S CA -0.465 57.679 58.200 -0.092 0.000 0.930 122 S CB 2.061 65.290 63.200 0.049 0.000 1.070 122 S HN 0.662 nan 8.310 nan 0.000 0.480 123 I N 2.071 122.422 120.570 -0.365 0.000 2.647 123 I HA 0.619 4.787 4.170 -0.003 0.000 0.295 123 I C -2.004 173.805 176.117 -0.514 0.000 1.078 123 I CA -1.121 60.053 61.300 -0.211 0.000 1.048 123 I CB 1.348 39.383 38.000 0.059 0.000 1.239 123 I HN 0.608 nan 8.210 nan 0.000 0.421 124 F N 6.890 126.875 119.950 0.058 0.000 2.553 124 F HA 0.497 5.023 4.527 -0.002 0.000 0.335 124 F C -2.283 173.407 175.800 -0.183 0.000 1.148 124 F CA -2.071 55.878 58.000 -0.085 0.000 0.963 124 F CB 1.213 40.181 39.000 -0.054 0.000 1.217 124 F HN 0.215 nan 8.300 nan 0.000 0.441 125 P HA 0.108 nan 4.420 nan 0.000 0.270 125 P C -2.524 174.642 177.300 -0.223 0.000 1.227 125 P CA -0.970 61.840 63.100 -0.485 0.000 0.788 125 P CB -0.030 31.222 31.700 -0.745 0.000 0.926 126 P HA -0.014 nan 4.420 nan 0.000 0.265 126 P C -0.055 177.130 177.300 -0.191 0.000 1.187 126 P CA 0.362 63.277 63.100 -0.308 0.000 0.766 126 P CB 0.046 31.408 31.700 -0.563 0.000 0.820 127 S N 1.082 116.699 115.700 -0.138 0.000 2.585 127 S HA 0.074 4.542 4.470 -0.003 0.000 0.273 127 S C 1.486 176.041 174.600 -0.075 0.000 1.339 127 S CA 0.180 58.323 58.200 -0.094 0.000 1.028 127 S CB 0.406 63.554 63.200 -0.086 0.000 0.906 127 S HN 0.489 nan 8.310 nan 0.000 0.528 128 S N 1.393 117.066 115.700 -0.045 0.000 2.400 128 S HA -0.195 4.273 4.470 -0.003 0.000 0.232 128 S C 1.633 176.216 174.600 -0.028 0.000 1.025 128 S CA 1.023 59.209 58.200 -0.024 0.000 0.993 128 S CB -0.772 62.422 63.200 -0.010 0.000 0.808 128 S HN 0.883 nan 8.310 nan 0.000 0.478 129 E N 1.741 121.919 120.200 -0.037 0.000 2.106 129 E HA -0.246 4.103 4.350 -0.003 0.000 0.192 129 E C 2.219 178.793 176.600 -0.043 0.000 0.984 129 E CA 1.214 57.592 56.400 -0.036 0.000 0.806 129 E CB -0.661 29.015 29.700 -0.040 0.000 0.750 129 E HN 0.781 nan 8.360 nan 0.000 0.458 130 Q N 0.850 120.615 119.800 -0.059 0.000 2.079 130 Q HA -0.082 4.257 4.340 -0.003 0.000 0.200 130 Q C 2.512 178.477 176.000 -0.058 0.000 0.974 130 Q CA 0.834 56.597 55.803 -0.067 0.000 0.840 130 Q CB -0.026 28.655 28.738 -0.095 0.000 0.898 130 Q HN 0.294 nan 8.270 nan 0.000 0.430 131 L N -0.012 121.177 121.223 -0.057 0.000 2.046 131 L HA -0.193 4.146 4.340 -0.003 0.000 0.208 131 L C 2.454 179.319 176.870 -0.007 0.000 1.077 131 L CA 1.575 56.398 54.840 -0.028 0.000 0.747 131 L CB -0.569 41.486 42.059 -0.005 0.000 0.896 131 L HN 0.280 nan 8.230 nan 0.000 0.432 132 T N -0.950 113.598 114.554 -0.010 0.000 2.788 132 T HA -0.168 4.181 4.350 -0.003 0.000 0.268 132 T C 2.043 176.738 174.700 -0.009 0.000 1.044 132 T CA 1.616 63.713 62.100 -0.005 0.000 1.139 132 T CB -0.227 68.636 68.868 -0.008 0.000 0.867 132 T HN 0.534 nan 8.240 nan 0.000 0.454 133 S N 0.299 115.988 115.700 -0.017 0.000 2.481 133 S HA 0.246 4.714 4.470 -0.003 0.000 0.231 133 S C 1.850 176.442 174.600 -0.014 0.000 0.996 133 S CA 1.009 59.199 58.200 -0.018 0.000 0.942 133 S CB -0.229 62.956 63.200 -0.026 0.000 0.768 133 S HN 0.747 nan 8.310 nan 0.000 0.520 134 G N -0.553 108.240 108.800 -0.012 0.000 2.192 134 G HA2 0.044 4.002 3.960 -0.003 0.000 0.193 134 G HA3 0.044 4.002 3.960 -0.003 0.000 0.193 134 G C 0.277 175.172 174.900 -0.009 0.000 0.999 134 G CA -0.238 44.859 45.100 -0.004 0.000 0.659 134 G HN 1.075 nan 8.290 nan 0.000 0.503 135 G N -0.731 108.052 108.800 -0.028 0.000 2.597 135 G HA2 0.872 4.830 3.960 -0.003 0.000 0.317 135 G HA3 0.872 4.830 3.960 -0.003 0.000 0.317 135 G C -0.421 174.429 174.900 -0.083 0.000 1.230 135 G CA -0.127 44.946 45.100 -0.044 0.000 0.996 135 G HN 1.618 nan 8.290 nan 0.000 0.490 136 A N 0.236 122.988 122.820 -0.114 0.000 2.599 136 A HA 0.679 4.998 4.320 -0.003 0.000 0.281 136 A C -0.421 177.021 177.584 -0.237 0.000 1.137 136 A CA -0.415 51.477 52.037 -0.241 0.000 0.767 136 A CB 1.069 19.889 19.000 -0.299 0.000 1.266 136 A HN 0.683 nan 8.150 nan 0.000 0.420 137 S N 1.073 116.636 115.700 -0.229 0.000 2.449 137 S HA 0.568 5.037 4.470 -0.003 0.000 0.310 137 S C -0.147 174.350 174.600 -0.172 0.000 1.096 137 S CA -0.492 57.601 58.200 -0.177 0.000 1.095 137 S CB 1.456 64.586 63.200 -0.116 0.000 1.007 137 S HN 0.633 nan 8.310 nan 0.000 0.474 138 V N 3.970 123.795 119.914 -0.149 0.000 2.370 138 V HA 0.441 4.559 4.120 -0.003 0.000 0.279 138 V C -0.171 176.046 176.094 0.204 0.000 1.029 138 V CA -0.660 61.658 62.300 0.030 0.000 0.870 138 V CB 1.312 33.179 31.823 0.074 0.000 0.984 138 V HN 0.641 nan 8.190 nan 0.000 0.451 139 V N 4.308 124.424 119.914 0.338 0.000 2.417 139 V HA 0.397 4.516 4.120 -0.003 0.000 0.291 139 V C -0.098 176.317 176.094 0.535 0.000 1.024 139 V CA -0.419 62.118 62.300 0.394 0.000 0.861 139 V CB 1.687 33.661 31.823 0.253 0.000 0.985 139 V HN 1.031 nan 8.190 nan 0.000 0.436 140 c N 6.677 125.572 118.600 0.491 0.000 2.379 140 c HA 0.761 5.329 4.570 -0.003 0.000 0.323 140 c C -0.745 173.513 174.090 0.281 0.000 1.262 140 c CA -0.750 55.740 56.329 0.268 0.000 1.581 140 c CB 0.444 42.926 42.510 -0.046 0.000 2.221 140 c HN 0.800 nan 8.230 nan 0.000 0.497 141 F N 6.973 126.982 119.950 0.099 0.000 2.477 141 F HA 0.779 5.304 4.527 -0.003 0.000 0.335 141 F C -1.470 174.352 175.800 0.037 0.000 1.130 141 F CA -1.057 57.007 58.000 0.106 0.000 0.948 141 F CB 0.914 40.055 39.000 0.235 0.000 1.154 141 F HN 0.393 nan 8.300 nan 0.000 0.439 142 L N 6.031 126.946 121.223 -0.513 0.000 2.305 142 L HA 0.436 4.774 4.340 -0.003 0.000 0.284 142 L C -0.615 175.946 176.870 -0.516 0.000 1.013 142 L CA -0.434 54.126 54.840 -0.467 0.000 0.819 142 L CB 1.228 43.073 42.059 -0.357 0.000 1.227 142 L HN 0.618 nan 8.230 nan 0.000 0.417 143 N N 2.587 120.986 118.700 -0.502 0.000 2.362 143 N HA 0.373 5.112 4.740 -0.003 0.000 0.298 143 N C -0.615 174.912 175.510 0.028 0.000 1.048 143 N CA -0.342 52.504 53.050 -0.339 0.000 0.858 143 N CB 0.964 39.239 38.487 -0.353 0.000 1.218 143 N HN 0.403 nan 8.380 nan 0.000 0.488 144 N N 1.240 119.947 118.700 0.011 0.000 2.696 144 N HA -0.217 4.522 4.740 -0.003 0.000 0.256 144 N C -1.343 174.249 175.510 0.136 0.000 1.031 144 N CA 0.919 53.984 53.050 0.026 0.000 0.730 144 N CB -1.613 36.904 38.487 0.050 0.000 0.894 144 N HN 0.491 nan 8.380 nan 0.000 0.544 145 F N -1.707 118.331 119.950 0.146 0.000 2.618 145 F HA 0.847 5.372 4.527 -0.003 0.000 0.332 145 F C -0.384 175.684 175.800 0.446 0.000 1.061 145 F CA -1.389 56.748 58.000 0.228 0.000 0.974 145 F CB 1.422 40.461 39.000 0.065 0.000 1.310 145 F HN 0.020 nan 8.300 nan 0.000 0.491 146 Y N 1.698 122.371 120.300 0.623 0.000 2.480 146 Y HA 0.512 5.061 4.550 -0.002 0.000 0.329 146 Y C -3.000 173.114 175.900 0.356 0.000 1.127 146 Y CA -2.195 56.191 58.100 0.477 0.000 1.037 146 Y CB 2.456 41.066 38.460 0.250 0.000 1.320 146 Y HN 0.515 nan 8.280 nan 0.000 0.446 147 P HA 0.231 nan 4.420 nan 0.000 0.279 147 P C 0.124 177.347 177.300 -0.129 0.000 1.282 147 P CA -0.157 62.363 63.100 -0.966 0.000 0.788 147 P CB 1.204 32.459 31.700 -0.741 0.000 1.139 148 R N 0.225 120.444 120.500 -0.469 0.000 2.096 148 R HA -0.107 4.232 4.340 -0.003 0.000 0.235 148 R C 0.305 176.630 176.300 0.042 0.000 1.127 148 R CA 1.348 57.131 56.100 -0.529 0.000 0.968 148 R CB -0.573 28.996 30.300 -1.218 0.000 0.861 148 R HN 0.564 nan 8.270 nan 0.000 0.440 149 D N 1.142 121.519 120.400 -0.040 0.000 2.359 149 D HA 0.043 4.681 4.640 -0.003 0.000 0.250 149 D C -0.220 176.210 176.300 0.217 0.000 1.264 149 D CA 0.053 54.078 54.000 0.042 0.000 0.911 149 D CB 0.535 41.299 40.800 -0.060 0.000 1.056 149 D HN 0.236 nan 8.370 nan 0.000 0.499 150 I N 1.426 122.131 120.570 0.225 0.000 2.646 150 I HA 0.287 4.456 4.170 -0.003 0.000 0.299 150 I C -0.934 175.196 176.117 0.021 0.000 1.036 150 I CA -0.945 60.356 61.300 0.001 0.000 1.074 150 I CB 1.803 39.422 38.000 -0.635 0.000 1.258 150 I HN 0.143 nan 8.210 nan 0.000 0.430 151 N N 5.658 124.337 118.700 -0.034 0.000 2.422 151 N HA 0.365 5.104 4.740 -0.003 0.000 0.266 151 N C -1.251 174.195 175.510 -0.108 0.000 1.007 151 N CA -0.252 52.783 53.050 -0.025 0.000 0.941 151 N CB 2.127 40.611 38.487 -0.005 0.000 1.115 151 N HN 0.240 nan 8.380 nan 0.000 0.492 152 V N 3.200 123.059 119.914 -0.091 0.000 2.417 152 V HA 0.356 4.475 4.120 -0.003 0.000 0.291 152 V C 0.197 176.234 176.094 -0.096 0.000 1.024 152 V CA -0.650 61.553 62.300 -0.162 0.000 0.861 152 V CB 1.684 33.395 31.823 -0.186 0.000 0.985 152 V HN 0.366 nan 8.190 nan 0.000 0.436 153 K N 3.590 123.892 120.400 -0.164 0.000 2.323 153 K HA 0.421 4.740 4.320 -0.003 0.000 0.259 153 K C -1.452 175.053 176.600 -0.158 0.000 0.947 153 K CA -0.351 55.890 56.287 -0.076 0.000 0.819 153 K CB 2.361 34.824 32.500 -0.063 0.000 1.109 153 K HN 0.623 nan 8.250 nan 0.000 0.429 154 W N 2.281 123.572 121.300 -0.016 0.000 2.520 154 W HA 0.363 5.024 4.660 0.001 0.000 0.323 154 W C 0.203 176.705 176.519 -0.028 0.000 1.062 154 W CA -0.505 56.837 57.345 -0.006 0.000 1.215 154 W CB 1.366 30.836 29.460 0.017 0.000 1.340 154 W HN 0.200 nan 8.180 nan 0.000 0.516 155 K N 3.679 124.208 120.400 0.214 0.000 2.316 155 K HA 0.626 4.945 4.320 -0.003 0.000 0.251 155 K C -1.009 175.597 176.600 0.010 0.000 0.934 155 K CA -0.824 55.506 56.287 0.073 0.000 0.802 155 K CB 2.165 34.660 32.500 -0.007 0.000 1.171 155 K HN 0.331 nan 8.250 nan 0.000 0.426 156 I N 2.528 123.023 120.570 -0.126 0.000 2.389 156 I HA 0.120 4.289 4.170 -0.003 0.000 0.288 156 I C -0.494 175.438 176.117 -0.308 0.000 0.999 156 I CA -0.515 60.560 61.300 -0.374 0.000 1.129 156 I CB 1.662 39.367 38.000 -0.492 0.000 1.288 156 I HN 0.672 nan 8.210 nan 0.000 0.444 157 D N 5.334 125.548 120.400 -0.310 0.000 2.737 157 D HA -0.212 4.427 4.640 -0.003 0.000 0.233 157 D C 1.161 177.397 176.300 -0.106 0.000 1.155 157 D CA 1.725 55.626 54.000 -0.164 0.000 0.667 157 D CB -0.837 39.923 40.800 -0.067 0.000 1.060 157 D HN 1.167 nan 8.370 nan 0.000 0.427 158 G N -1.668 107.068 108.800 -0.106 0.000 2.176 158 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.253 158 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.253 158 G C 0.317 175.186 174.900 -0.053 0.000 0.979 158 G CA 0.443 45.503 45.100 -0.067 0.000 0.641 158 G HN 0.567 nan 8.290 nan 0.000 0.530 159 S N 0.316 115.978 115.700 -0.063 0.000 2.451 159 S HA 0.523 4.991 4.470 -0.003 0.000 0.301 159 S C -0.011 174.570 174.600 -0.031 0.000 1.116 159 S CA -0.574 57.599 58.200 -0.044 0.000 1.093 159 S CB 2.192 65.363 63.200 -0.048 0.000 1.017 159 S HN 0.466 nan 8.310 nan 0.000 0.482 160 E N 1.603 121.799 120.200 -0.007 0.000 2.415 160 E HA 0.091 4.440 4.350 -0.003 0.000 0.263 160 E C -0.163 176.453 176.600 0.027 0.000 0.995 160 E CA -0.089 56.325 56.400 0.023 0.000 0.915 160 E CB 0.457 30.171 29.700 0.024 0.000 0.951 160 E HN 0.339 nan 8.360 nan 0.000 0.449 161 R N 3.280 123.821 120.500 0.070 0.000 2.480 161 R HA 0.146 4.484 4.340 -0.003 0.000 0.306 161 R C -0.017 176.331 176.300 0.081 0.000 0.958 161 R CA -0.224 55.904 56.100 0.046 0.000 0.861 161 R CB 1.160 31.473 30.300 0.021 0.000 1.171 161 R HN 0.552 nan 8.270 nan 0.000 0.445 162 Q N 1.656 121.481 119.800 0.042 0.000 2.477 162 Q HA 0.250 4.588 4.340 -0.003 0.000 0.252 162 Q C -0.340 175.668 176.000 0.013 0.000 0.869 162 Q CA 0.142 55.976 55.803 0.051 0.000 0.969 162 Q CB 0.463 29.231 28.738 0.051 0.000 1.144 162 Q HN 0.541 nan 8.270 nan 0.000 0.577 163 N N 0.903 119.601 118.700 -0.004 0.000 2.458 163 N HA 0.123 4.861 4.740 -0.003 0.000 0.258 163 N C 0.878 176.358 175.510 -0.049 0.000 1.219 163 N CA 1.491 54.531 53.050 -0.016 0.000 0.902 163 N CB 0.659 39.139 38.487 -0.012 0.000 1.076 163 N HN 0.447 nan 8.380 nan 0.000 0.455 164 G N -0.040 108.732 108.800 -0.046 0.000 2.157 164 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.248 164 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.248 164 G C -0.223 174.607 174.900 -0.116 0.000 0.979 164 G CA 0.068 45.124 45.100 -0.073 0.000 0.650 164 G HN 0.478 nan 8.290 nan 0.000 0.529 165 V N 1.569 121.424 119.914 -0.098 0.000 2.407 165 V HA 0.663 4.782 4.120 -0.003 0.000 0.278 165 V C 0.583 176.673 176.094 -0.006 0.000 1.037 165 V CA -0.435 61.804 62.300 -0.101 0.000 0.900 165 V CB 1.577 33.375 31.823 -0.041 0.000 0.983 165 V HN 0.302 nan 8.190 nan 0.000 0.459 166 L N 5.356 126.582 121.223 0.005 0.000 2.341 166 L HA 0.611 4.950 4.340 -0.003 0.000 0.278 166 L C -0.391 176.516 176.870 0.062 0.000 1.005 166 L CA -0.504 54.361 54.840 0.042 0.000 0.818 166 L CB 1.826 43.900 42.059 0.026 0.000 1.259 166 L HN 0.557 nan 8.230 nan 0.000 0.418 167 N N 1.353 120.100 118.700 0.078 0.000 2.314 167 N HA 0.543 5.282 4.740 -0.003 0.000 0.304 167 N C -1.141 174.410 175.510 0.068 0.000 1.073 167 N CA -0.421 52.632 53.050 0.005 0.000 0.822 167 N CB 2.298 40.766 38.487 -0.032 0.000 1.280 167 N HN 0.428 nan 8.380 nan 0.000 0.489 168 S N 0.931 116.610 115.700 -0.036 0.000 2.575 168 S HA 0.545 5.013 4.470 -0.003 0.000 0.278 168 S C -1.689 172.972 174.600 0.101 0.000 1.139 168 S CA -0.723 57.565 58.200 0.148 0.000 0.954 168 S CB 0.715 63.984 63.200 0.115 0.000 1.054 168 S HN 0.400 nan 8.310 nan 0.000 0.483 169 W N 3.389 124.765 121.300 0.128 0.000 2.606 169 W HA 0.327 4.985 4.660 -0.003 0.000 0.332 169 W C 0.633 177.240 176.519 0.147 0.000 1.052 169 W CA -0.718 56.721 57.345 0.157 0.000 1.223 169 W CB 1.819 31.363 29.460 0.139 0.000 1.383 169 W HN 0.784 nan 8.180 nan 0.000 0.524 170 T N -0.717 114.045 114.554 0.347 0.000 2.813 170 T HA 0.063 4.411 4.350 -0.003 0.000 0.297 170 T C 0.168 175.036 174.700 0.281 0.000 1.036 170 T CA -0.584 61.664 62.100 0.248 0.000 1.044 170 T CB 1.096 70.066 68.868 0.170 0.000 0.993 170 T HN 0.198 nan 8.240 nan 0.000 0.535 171 D N 0.803 121.308 120.400 0.175 0.000 2.361 171 D HA 0.077 4.716 4.640 -0.003 0.000 0.239 171 D C 0.460 176.771 176.300 0.020 0.000 1.200 171 D CA -0.149 53.936 54.000 0.142 0.000 0.915 171 D CB 0.480 41.330 40.800 0.084 0.000 1.170 171 D HN 0.696 nan 8.370 nan 0.000 0.444 172 Q N 0.835 120.577 119.800 -0.096 0.000 2.330 172 Q HA -0.049 4.290 4.340 -0.003 0.000 0.279 172 Q C -0.631 175.222 176.000 -0.245 0.000 1.024 172 Q CA -0.056 55.459 55.803 -0.480 0.000 0.900 172 Q CB 0.526 28.998 28.738 -0.443 0.000 1.221 172 Q HN 0.284 nan 8.270 nan 0.000 0.396 173 D N 1.008 121.250 120.400 -0.263 0.000 2.425 173 D HA -0.040 4.599 4.640 -0.003 0.000 0.247 173 D C 0.757 177.000 176.300 -0.096 0.000 1.147 173 D CA 0.497 54.419 54.000 -0.131 0.000 0.879 173 D CB 0.839 41.573 40.800 -0.111 0.000 1.179 173 D HN 0.583 nan 8.370 nan 0.000 0.456 174 S N 2.679 118.349 115.700 -0.050 0.000 2.561 174 S HA -0.043 4.425 4.470 -0.003 0.000 0.225 174 S C 1.193 175.781 174.600 -0.021 0.000 0.977 174 S CA 0.541 58.726 58.200 -0.026 0.000 0.926 174 S CB 0.105 63.302 63.200 -0.004 0.000 0.769 174 S HN 0.469 nan 8.310 nan 0.000 0.533 175 K N 1.022 121.404 120.400 -0.029 0.000 2.286 175 K HA 0.106 4.425 4.320 -0.003 0.000 0.203 175 K C 1.085 177.664 176.600 -0.036 0.000 1.078 175 K CA 0.949 57.222 56.287 -0.023 0.000 0.957 175 K CB 0.086 32.578 32.500 -0.013 0.000 1.018 175 K HN 0.461 nan 8.250 nan 0.000 0.484 176 D N -0.868 119.503 120.400 -0.048 0.000 2.433 176 D HA 0.073 4.712 4.640 -0.003 0.000 0.211 176 D C -0.157 176.090 176.300 -0.088 0.000 1.114 176 D CA 0.064 54.031 54.000 -0.055 0.000 0.837 176 D CB 0.603 41.383 40.800 -0.033 0.000 0.984 176 D HN -0.057 nan 8.370 nan 0.000 0.505 177 S N -1.041 114.591 115.700 -0.114 0.000 3.382 177 S HA -0.190 4.278 4.470 -0.003 0.000 0.293 177 S C 0.650 175.144 174.600 -0.177 0.000 1.262 177 S CA 1.123 59.229 58.200 -0.157 0.000 0.969 177 S CB -2.755 60.350 63.200 -0.159 0.000 1.136 177 S HN 0.853 nan 8.310 nan 0.000 0.635 178 T N -1.245 113.207 114.554 -0.170 0.000 2.897 178 T HA 0.740 5.089 4.350 -0.003 0.000 0.278 178 T C -0.246 174.206 174.700 -0.414 0.000 0.981 178 T CA -0.573 61.452 62.100 -0.125 0.000 0.973 178 T CB 0.935 69.777 68.868 -0.044 0.000 1.092 178 T HN 0.184 nan 8.240 nan 0.000 0.543 179 Y N -0.794 119.324 120.300 -0.304 0.000 2.549 179 Y HA 0.657 5.205 4.550 -0.003 0.000 0.339 179 Y C 0.494 175.983 175.900 -0.686 0.000 1.053 179 Y CA -0.856 56.981 58.100 -0.437 0.000 1.105 179 Y CB 2.549 40.730 38.460 -0.465 0.000 1.258 179 Y HN 0.789 nan 8.280 nan 0.000 0.478 180 S N 2.779 118.405 115.700 -0.124 0.000 2.599 180 S HA 0.735 5.204 4.470 -0.003 0.000 0.287 180 S C -1.281 173.404 174.600 0.141 0.000 1.105 180 S CA -0.883 57.315 58.200 -0.002 0.000 0.899 180 S CB 2.104 65.370 63.200 0.110 0.000 1.100 180 S HN 0.630 nan 8.310 nan 0.000 0.482 181 M N 2.041 121.716 119.600 0.125 0.000 2.569 181 M HA 0.531 5.010 4.480 -0.003 0.000 0.279 181 M C -1.709 174.572 176.300 -0.032 0.000 1.253 181 M CA -0.488 54.731 55.300 -0.136 0.000 0.867 181 M CB 2.091 34.259 32.600 -0.719 0.000 1.727 181 M HN 0.793 nan 8.290 nan 0.000 0.467 182 S N 1.592 117.267 115.700 -0.041 0.000 2.501 182 S HA 0.735 5.204 4.470 -0.003 0.000 0.301 182 S C -0.811 173.785 174.600 -0.007 0.000 1.096 182 S CA -0.627 57.617 58.200 0.073 0.000 1.063 182 S CB 1.797 65.073 63.200 0.128 0.000 1.042 182 S HN 0.693 nan 8.310 nan 0.000 0.494 183 S N 1.542 117.310 115.700 0.112 0.000 2.605 183 S HA 0.652 5.121 4.470 -0.003 0.000 0.308 183 S C -1.076 173.748 174.600 0.373 0.000 1.113 183 S CA -0.446 57.883 58.200 0.215 0.000 1.049 183 S CB 0.931 64.292 63.200 0.269 0.000 1.001 183 S HN 0.805 nan 8.310 nan 0.000 0.480 184 T N 5.323 119.994 114.554 0.195 0.000 2.809 184 T HA 0.415 4.763 4.350 -0.003 0.000 0.284 184 T C -0.908 173.702 174.700 -0.149 0.000 0.992 184 T CA -0.426 61.721 62.100 0.077 0.000 0.957 184 T CB 1.043 69.930 68.868 0.033 0.000 0.942 184 T HN 0.552 nan 8.240 nan 0.000 0.439 185 L N 4.299 125.255 121.223 -0.445 0.000 2.257 185 L HA 0.544 4.883 4.340 -0.003 0.000 0.290 185 L C -0.235 176.435 176.870 -0.333 0.000 1.044 185 L CA 0.269 54.733 54.840 -0.627 0.000 0.810 185 L CB 0.605 41.904 42.059 -1.266 0.000 1.193 185 L HN 0.562 nan 8.230 nan 0.000 0.425 186 T N 6.677 121.103 114.554 -0.213 0.000 2.779 186 T HA 0.664 5.013 4.350 -0.003 0.000 0.280 186 T C -0.209 174.435 174.700 -0.094 0.000 0.987 186 T CA -0.286 61.732 62.100 -0.137 0.000 0.966 186 T CB 0.811 69.623 68.868 -0.093 0.000 0.933 186 T HN 0.459 nan 8.240 nan 0.000 0.442 187 L N 1.872 123.057 121.223 -0.063 0.000 2.283 187 L HA 0.657 4.996 4.340 -0.003 0.000 0.259 187 L C 0.956 177.837 176.870 0.018 0.000 1.027 187 L CA -1.358 53.485 54.840 0.005 0.000 0.828 187 L CB 1.775 43.885 42.059 0.085 0.000 1.380 187 L HN 0.633 nan 8.230 nan 0.000 0.425 188 T N -3.105 111.478 114.554 0.050 0.000 2.860 188 T HA 0.105 4.453 4.350 -0.003 0.000 0.299 188 T C 0.865 175.622 174.700 0.095 0.000 1.045 188 T CA -0.415 61.716 62.100 0.052 0.000 1.071 188 T CB 1.173 70.072 68.868 0.051 0.000 0.985 188 T HN 0.726 nan 8.240 nan 0.000 0.537 189 K N 0.626 121.072 120.400 0.077 0.000 2.032 189 K HA -0.197 4.122 4.320 -0.003 0.000 0.209 189 K C 1.432 178.131 176.600 0.165 0.000 1.048 189 K CA 1.988 58.348 56.287 0.122 0.000 0.927 189 K CB -0.348 32.196 32.500 0.074 0.000 0.712 189 K HN 0.656 nan 8.250 nan 0.000 0.441 190 D N 0.571 121.035 120.400 0.107 0.000 2.117 190 D HA -0.180 4.459 4.640 -0.003 0.000 0.197 190 D C 1.819 178.184 176.300 0.107 0.000 0.987 190 D CA 1.081 55.134 54.000 0.089 0.000 0.829 190 D CB -0.095 40.738 40.800 0.055 0.000 0.961 190 D HN 0.450 nan 8.370 nan 0.000 0.460 191 E N -0.576 119.705 120.200 0.135 0.000 2.077 191 E HA -0.223 4.126 4.350 -0.003 0.000 0.193 191 E C 2.104 178.876 176.600 0.285 0.000 0.989 191 E CA 0.623 57.132 56.400 0.181 0.000 0.800 191 E CB -0.150 29.647 29.700 0.160 0.000 0.746 191 E HN 0.296 nan 8.360 nan 0.000 0.452 192 Y N 1.775 122.172 120.300 0.161 0.000 2.145 192 Y HA -0.156 4.392 4.550 -0.003 0.000 0.286 192 Y C 1.752 177.803 175.900 0.251 0.000 1.145 192 Y CA 1.928 60.157 58.100 0.214 0.000 1.148 192 Y CB -0.031 38.469 38.460 0.068 0.000 0.981 192 Y HN 0.044 nan 8.280 nan 0.000 0.507 193 E N 0.091 120.336 120.200 0.077 0.000 2.478 193 E HA -0.121 4.227 4.350 -0.003 0.000 0.198 193 E C 1.698 178.258 176.600 -0.068 0.000 1.046 193 E CA 0.388 56.763 56.400 -0.041 0.000 0.870 193 E CB -0.104 29.629 29.700 0.056 0.000 0.818 193 E HN 0.571 nan 8.360 nan 0.000 0.527 194 R N 0.249 120.713 120.500 -0.060 0.000 2.310 194 R HA 0.084 4.423 4.340 -0.003 0.000 0.202 194 R C 0.389 176.385 176.300 -0.507 0.000 0.933 194 R CA 0.406 56.363 56.100 -0.240 0.000 1.054 194 R CB 0.295 30.434 30.300 -0.267 0.000 0.985 194 R HN 0.161 nan 8.270 nan 0.000 0.489 195 H N -1.756 117.258 119.070 -0.094 0.000 2.980 195 H HA 0.160 4.714 4.556 -0.004 0.000 0.367 195 H C -0.027 175.187 175.328 -0.190 0.000 1.206 195 H CA -0.691 55.255 56.048 -0.170 0.000 1.126 195 H CB 1.946 31.552 29.762 -0.259 0.000 1.838 195 H HN -0.093 nan 8.280 nan 0.000 0.552 196 N N 0.204 118.837 118.700 -0.111 0.000 2.684 196 N HA 0.001 4.740 4.740 -0.003 0.000 0.220 196 N C -0.352 175.068 175.510 -0.151 0.000 1.037 196 N CA 0.170 53.168 53.050 -0.086 0.000 0.975 196 N CB 0.762 39.214 38.487 -0.058 0.000 1.426 196 N HN 0.267 nan 8.380 nan 0.000 0.450 197 S N 0.499 116.028 115.700 -0.285 0.000 2.499 197 S HA 0.383 4.851 4.470 -0.003 0.000 0.279 197 S C -1.333 172.920 174.600 -0.578 0.000 1.219 197 S CA -0.298 57.718 58.200 -0.307 0.000 1.062 197 S CB 0.558 63.640 63.200 -0.196 0.000 0.978 197 S HN 0.212 nan 8.310 nan 0.000 0.489 198 Y N 1.052 121.070 120.300 -0.469 0.000 2.350 198 Y HA 0.456 5.005 4.550 -0.002 0.000 0.338 198 Y C 0.477 176.252 175.900 -0.209 0.000 0.961 198 Y CA -0.708 57.187 58.100 -0.343 0.000 1.100 198 Y CB 2.028 40.187 38.460 -0.501 0.000 1.179 198 Y HN 0.439 nan 8.280 nan 0.000 0.454 199 T N 2.353 116.961 114.554 0.090 0.000 2.886 199 T HA 0.353 4.701 4.350 -0.003 0.000 0.292 199 T C -1.373 173.225 174.700 -0.170 0.000 1.012 199 T CA -0.589 61.498 62.100 -0.022 0.000 0.982 199 T CB 1.212 70.045 68.868 -0.059 0.000 1.018 199 T HN 0.739 nan 8.240 nan 0.000 0.451 200 c N 3.966 122.332 118.600 -0.391 0.000 2.345 200 c HA 0.661 5.230 4.570 -0.003 0.000 0.323 200 c C -0.598 173.237 174.090 -0.425 0.000 1.276 200 c CA -0.390 55.488 56.329 -0.751 0.000 1.543 200 c CB -0.470 41.450 42.510 -0.983 0.000 2.211 200 c HN 0.953 nan 8.230 nan 0.000 0.493 201 E N 3.959 123.927 120.200 -0.386 0.000 2.210 201 E HA 0.617 4.965 4.350 -0.003 0.000 0.266 201 E C -0.850 175.595 176.600 -0.257 0.000 0.883 201 E CA -0.435 55.814 56.400 -0.252 0.000 0.761 201 E CB 1.980 31.578 29.700 -0.170 0.000 1.156 201 E HN 0.818 nan 8.360 nan 0.000 0.412 202 A N 2.539 125.215 122.820 -0.239 0.000 2.288 202 A HA 0.582 4.900 4.320 -0.003 0.000 0.320 202 A C -0.423 177.051 177.584 -0.184 0.000 1.217 202 A CA -0.494 51.386 52.037 -0.262 0.000 0.840 202 A CB 0.917 19.709 19.000 -0.348 0.000 1.179 202 A HN 0.495 nan 8.150 nan 0.000 0.504 203 T N 2.362 116.829 114.554 -0.146 0.000 2.807 203 T HA 0.562 4.910 4.350 -0.003 0.000 0.279 203 T C -0.438 174.269 174.700 0.012 0.000 0.993 203 T CA -0.166 61.899 62.100 -0.058 0.000 0.970 203 T CB 0.860 69.706 68.868 -0.035 0.000 0.950 203 T HN 0.780 nan 8.240 nan 0.000 0.441 204 H N 0.869 119.895 119.070 -0.074 0.000 3.043 204 H HA 0.397 4.952 4.556 -0.002 0.000 0.302 204 H C 0.533 175.848 175.328 -0.021 0.000 1.506 204 H CA -1.061 54.955 56.048 -0.054 0.000 1.282 204 H CB 1.664 31.396 29.762 -0.050 0.000 1.914 204 H HN 0.576 nan 8.280 nan 0.000 0.625 205 K N -0.502 119.823 120.400 -0.126 0.000 2.417 205 K HA 0.072 4.390 4.320 -0.003 0.000 0.196 205 K C 0.855 177.411 176.600 -0.074 0.000 1.023 205 K CA 0.719 56.941 56.287 -0.107 0.000 1.122 205 K CB 0.356 32.773 32.500 -0.138 0.000 0.850 205 K HN 0.434 nan 8.250 nan 0.000 0.521 206 T N -2.030 112.502 114.554 -0.037 0.000 2.814 206 T HA -0.031 4.317 4.350 -0.003 0.000 0.254 206 T C 1.105 175.824 174.700 0.030 0.000 1.037 206 T CA 0.452 62.566 62.100 0.024 0.000 1.143 206 T CB 0.008 68.930 68.868 0.091 0.000 0.866 206 T HN 0.148 nan 8.240 nan 0.000 0.431 207 S N 0.357 116.082 115.700 0.042 0.000 2.600 207 S HA 0.507 4.976 4.470 -0.003 0.000 0.300 207 S C 1.110 175.720 174.600 0.017 0.000 1.087 207 S CA -0.139 58.076 58.200 0.026 0.000 0.965 207 S CB 1.793 65.007 63.200 0.023 0.000 1.089 207 S HN 0.522 nan 8.310 nan 0.000 0.496 208 T N 0.053 114.611 114.554 0.007 0.000 3.009 208 T HA 0.209 4.558 4.350 -0.003 0.000 0.258 208 T C 0.609 175.306 174.700 -0.005 0.000 1.063 208 T CA 0.181 62.281 62.100 0.001 0.000 1.139 208 T CB -0.213 68.655 68.868 -0.001 0.000 0.890 208 T HN 0.346 nan 8.240 nan 0.000 0.471 209 S N 3.945 119.641 115.700 -0.007 0.000 2.513 209 S HA 0.479 4.947 4.470 -0.003 0.000 0.276 209 S C -2.279 172.307 174.600 -0.023 0.000 1.254 209 S CA -1.124 57.067 58.200 -0.015 0.000 1.053 209 S CB 1.016 64.208 63.200 -0.013 0.000 0.958 209 S HN 0.404 nan 8.310 nan 0.000 0.491 210 P HA 0.309 nan 4.420 nan 0.000 0.274 210 P C -0.865 176.396 177.300 -0.066 0.000 1.237 210 P CA -0.460 62.605 63.100 -0.059 0.000 0.793 210 P CB 0.496 32.152 31.700 -0.074 0.000 0.977 211 I N 0.984 121.500 120.570 -0.089 0.000 2.331 211 I HA 0.274 4.442 4.170 -0.003 0.000 0.292 211 I C 0.087 176.132 176.117 -0.120 0.000 0.998 211 I CA -0.612 60.632 61.300 -0.092 0.000 1.267 211 I CB 1.284 39.225 38.000 -0.098 0.000 1.386 211 I HN -0.003 nan 8.210 nan 0.000 0.476 212 V N 6.372 126.226 119.914 -0.100 0.000 2.735 212 V HA 0.589 4.707 4.120 -0.003 0.000 0.310 212 V C -0.191 175.847 176.094 -0.093 0.000 1.061 212 V CA -0.880 61.355 62.300 -0.109 0.000 0.913 212 V CB 2.214 33.987 31.823 -0.083 0.000 1.005 212 V HN 0.550 nan 8.190 nan 0.000 0.428 213 K N 1.664 122.002 120.400 -0.103 0.000 2.426 213 K HA 0.814 5.132 4.320 -0.003 0.000 0.251 213 K C -0.986 175.603 176.600 -0.018 0.000 0.941 213 K CA -0.508 55.747 56.287 -0.054 0.000 0.808 213 K CB 2.277 34.739 32.500 -0.063 0.000 1.265 213 K HN 0.722 nan 8.250 nan 0.000 0.432 214 S N 1.655 117.386 115.700 0.051 0.000 2.537 214 S HA 0.796 5.264 4.470 -0.003 0.000 0.270 214 S C -1.740 172.977 174.600 0.195 0.000 1.142 214 S CA -0.778 57.465 58.200 0.072 0.000 0.870 214 S CB 0.623 63.822 63.200 -0.001 0.000 1.112 214 S HN 0.465 nan 8.310 nan 0.000 0.466 215 F N 1.437 121.456 119.950 0.116 0.000 2.643 215 F HA 0.725 5.250 4.527 -0.004 0.000 0.314 215 F C -0.917 174.983 175.800 0.166 0.000 1.096 215 F CA -1.024 57.048 58.000 0.121 0.000 0.953 215 F CB 1.041 40.113 39.000 0.121 0.000 1.345 215 F HN 0.382 nan 8.300 nan 0.000 0.468 216 N N 1.870 120.729 118.700 0.266 0.000 2.408 216 N HA 0.277 5.016 4.740 -0.003 0.000 0.280 216 N C -0.982 174.743 175.510 0.360 0.000 1.002 216 N CA -0.677 52.475 53.050 0.170 0.000 0.907 216 N CB 2.207 40.754 38.487 0.101 0.000 1.161 216 N HN 0.694 nan 8.380 nan 0.000 0.488 217 R N 1.841 122.533 120.500 0.319 0.000 2.585 217 R HA -0.080 4.259 4.340 -0.003 0.000 0.275 217 R C 0.066 176.479 176.300 0.188 0.000 1.018 217 R CA 0.524 56.818 56.100 0.324 0.000 1.072 217 R CB 0.138 30.505 30.300 0.112 0.000 0.953 217 R HN 0.605 nan 8.270 nan 0.000 0.419 218 N N 0.801 119.611 118.700 0.182 0.000 2.679 218 N HA -0.222 4.516 4.740 -0.003 0.000 0.208 218 N C -0.345 175.227 175.510 0.104 0.000 1.118 218 N CA 1.736 54.855 53.050 0.115 0.000 1.882 218 N CB -0.967 37.565 38.487 0.075 0.000 0.903 218 N HN 0.705 nan 8.380 nan 0.000 0.525 219 E N 1.049 121.320 120.200 0.119 0.000 3.400 219 E HA 0.091 4.439 4.350 -0.003 0.000 0.290 219 E C -0.217 176.444 176.600 0.101 0.000 1.464 219 E CA 0.320 56.780 56.400 0.101 0.000 1.555 219 E CB -0.817 28.947 29.700 0.107 0.000 1.262 219 E HN 0.420 nan 8.360 nan 0.000 0.452 220 C N 0.000 119.350 119.300 0.084 0.000 2.653 220 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 220 C CA 0.000 59.056 59.018 0.063 0.000 1.963 220 C CB 0.000 27.777 27.740 0.061 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568