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 1mqt_1_A DATA FIRST_RESID 13 DATA SEQUENCE RVADTVGSGP VNSESIPALT AAETGHTSQV VPSDTMQTRH VKNYHSRSES DATA SEQUENCE TVENFLCRSA CVFYTTYKNH DSDGDNFAYW VINARQVAQL RRKLEMFTYA DATA SEQUENCE RFDLELTFVI TSTQEQSTTQ GQDTPVLTHQ IMYVPPGGPV PTKVNSYSWQ DATA SEQUENCE TSTNPSVFWT EGNAPPRMSI PFIGIGNAYS MFYDGWARFD KQGTYGISTL DATA SEQUENCE NSMGTLYMRH VNGGGPGPIV STVRIYFKPK HVKTWVPRPP RLCQYKKAGN DATA SEQUENCE VNFIPTSVTE GRTDITTMKT T 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.318 176.300 0.030 0.000 0.893 13 R CA 0.000 56.127 56.100 0.045 0.000 0.921 13 R CB 0.000 30.329 30.300 0.048 0.000 0.687 14 V N 2.158 122.097 119.914 0.040 0.000 3.083 14 V HA 0.574 4.694 4.120 0.000 0.000 0.306 14 V C 0.551 176.629 176.094 -0.025 0.000 1.077 14 V CA 0.129 62.440 62.300 0.019 0.000 1.073 14 V CB 1.459 33.313 31.823 0.053 0.000 1.081 14 V HN 0.875 nan 8.190 nan 0.000 0.474 15 A N 2.379 125.176 122.820 -0.039 0.000 2.331 15 A HA 0.508 4.828 4.320 0.000 0.000 0.283 15 A C -0.023 177.498 177.584 -0.105 0.000 1.142 15 A CA -0.674 51.324 52.037 -0.066 0.000 0.812 15 A CB 0.065 19.032 19.000 -0.055 0.000 1.074 15 A HN 0.907 nan 8.150 nan 0.000 0.497 16 D N 1.534 121.851 120.400 -0.139 0.000 2.348 16 D HA 0.302 4.942 4.640 0.000 0.000 0.249 16 D C -0.289 175.891 176.300 -0.199 0.000 1.110 16 D CA -0.177 53.712 54.000 -0.185 0.000 0.967 16 D CB 0.396 41.068 40.800 -0.213 0.000 1.139 16 D HN 0.262 nan 8.370 nan 0.000 0.466 17 T N 0.281 114.704 114.554 -0.218 0.000 2.907 17 T HA 0.299 4.649 4.350 0.000 0.000 0.298 17 T C 0.118 174.589 174.700 -0.382 0.000 1.017 17 T CA -0.533 61.434 62.100 -0.221 0.000 1.118 17 T CB 1.033 69.814 68.868 -0.144 0.000 0.948 17 T HN 0.191 nan 8.240 nan 0.000 0.531 18 V N 2.493 122.245 119.914 -0.271 0.000 2.481 18 V HA 0.528 4.648 4.120 0.000 0.000 0.286 18 V C 1.062 177.065 176.094 -0.151 0.000 1.042 18 V CA -0.906 61.230 62.300 -0.274 0.000 0.928 18 V CB 1.568 33.298 31.823 -0.154 0.000 0.986 18 V HN 1.049 nan 8.190 nan 0.000 0.462 19 G N 2.551 111.302 108.800 -0.082 0.000 2.313 19 G HA2 0.345 4.305 3.960 0.000 0.000 0.250 19 G HA3 0.345 4.305 3.960 0.000 0.000 0.250 19 G C -0.003 174.895 174.900 -0.002 0.000 1.281 19 G CA 0.134 45.242 45.100 0.014 0.000 0.917 19 G HN 0.711 nan 8.290 nan 0.000 0.501 20 S N 1.532 117.230 115.700 -0.003 0.000 2.502 20 S HA 0.801 5.272 4.470 0.000 0.000 0.304 20 S C 0.510 175.111 174.600 0.001 0.000 1.097 20 S CA -0.036 58.161 58.200 -0.006 0.000 1.045 20 S CB 1.320 64.512 63.200 -0.014 0.000 1.019 20 S HN 0.991 nan 8.310 nan 0.000 0.481 21 G N 3.025 111.826 108.800 0.001 0.000 2.753 21 G HA2 0.721 4.681 3.960 0.000 0.000 0.285 21 G HA3 0.721 4.681 3.960 0.000 0.000 0.285 21 G C -2.851 172.049 174.900 0.000 0.000 1.344 21 G CA -1.523 43.578 45.100 0.002 0.000 1.050 21 G HN 0.610 nan 8.290 nan 0.000 0.532 22 P HA 0.407 nan 4.420 nan 0.000 0.275 22 P C -0.777 176.523 177.300 -0.001 0.000 1.228 22 P CA -0.179 62.920 63.100 -0.000 0.000 0.786 22 P CB 1.772 33.472 31.700 0.000 0.000 0.927 23 V N 2.412 122.326 119.914 -0.001 0.000 3.001 23 V HA 0.506 4.626 4.120 0.000 0.000 0.314 23 V C 0.047 176.140 176.094 -0.001 0.000 1.099 23 V CA -0.636 61.663 62.300 -0.001 0.000 0.989 23 V CB 2.141 33.963 31.823 -0.002 0.000 1.040 23 V HN 0.594 nan 8.190 nan 0.000 0.434 24 N N 1.851 120.550 118.700 -0.001 0.000 2.751 24 N HA 0.385 5.125 4.740 0.000 0.000 0.238 24 N C -1.064 174.445 175.510 -0.001 0.000 1.351 24 N CA 0.017 53.066 53.050 -0.001 0.000 0.751 24 N CB 1.876 40.362 38.487 -0.000 0.000 1.342 24 N HN 0.943 nan 8.380 nan 0.000 0.540 25 S N -0.448 115.252 115.700 -0.001 0.000 2.671 25 S HA 0.434 4.904 4.470 0.000 0.000 0.277 25 S C 0.421 175.021 174.600 -0.001 0.000 1.165 25 S CA -0.694 57.505 58.200 -0.001 0.000 0.822 25 S CB 2.125 65.325 63.200 -0.001 0.000 1.150 25 S HN 0.131 nan 8.310 nan 0.000 0.479 26 E N 1.114 121.314 120.200 -0.001 0.000 2.502 26 E HA 0.049 4.399 4.350 0.000 0.000 0.194 26 E C 0.432 177.031 176.600 -0.001 0.000 1.062 26 E CA 0.295 56.694 56.400 -0.001 0.000 0.867 26 E CB 0.217 29.916 29.700 -0.001 0.000 0.888 26 E HN 0.698 nan 8.360 nan 0.000 0.510 27 S N 1.331 117.031 115.700 -0.001 0.000 2.533 27 S HA 0.115 4.585 4.470 0.000 0.000 0.282 27 S C 0.436 175.036 174.600 0.000 0.000 1.304 27 S CA -0.400 57.799 58.200 -0.001 0.000 1.063 27 S CB 0.465 63.664 63.200 -0.001 0.000 0.881 27 S HN 0.041 nan 8.310 nan 0.000 0.493 28 I N 4.782 125.353 120.570 0.001 0.000 2.779 28 I HA 0.278 4.448 4.170 0.000 0.000 0.294 28 I C -2.076 174.044 176.117 0.006 0.000 1.241 28 I CA -2.336 58.966 61.300 0.003 0.000 1.069 28 I CB -0.452 37.550 38.000 0.003 0.000 1.772 28 I HN 0.484 nan 8.210 nan 0.000 0.582 29 P HA -0.020 nan 4.420 nan 0.000 0.221 29 P C 1.635 178.940 177.300 0.009 0.000 1.150 29 P CA 0.828 63.933 63.100 0.009 0.000 0.800 29 P CB 0.577 32.280 31.700 0.004 0.000 0.787 30 A N -1.417 121.406 122.820 0.006 0.000 2.067 30 A HA 0.067 4.387 4.320 0.000 0.000 0.217 30 A C 0.895 178.483 177.584 0.007 0.000 1.156 30 A CA 0.768 52.808 52.037 0.004 0.000 0.683 30 A CB -0.625 18.376 19.000 0.002 0.000 0.808 30 A HN 0.149 nan 8.150 nan 0.000 0.455 31 L N -0.987 120.242 121.223 0.010 0.000 2.362 31 L HA 0.550 4.890 4.340 0.000 0.000 0.275 31 L C 0.167 177.048 176.870 0.018 0.000 0.998 31 L CA -0.384 54.463 54.840 0.012 0.000 0.820 31 L CB 2.235 44.299 42.059 0.007 0.000 1.270 31 L HN 0.169 nan 8.230 nan 0.000 0.415 32 T N 1.239 115.808 114.554 0.024 0.000 2.565 32 T HA 0.813 5.164 4.350 0.000 0.000 0.266 32 T C -1.545 173.173 174.700 0.030 0.000 0.905 32 T CA -0.048 62.073 62.100 0.036 0.000 1.122 32 T CB 1.754 70.666 68.868 0.073 0.000 1.437 32 T HN 0.573 nan 8.240 nan 0.000 0.506 33 A N 0.566 123.411 122.820 0.042 0.000 2.815 33 A HA 0.717 5.037 4.320 0.000 0.000 0.318 33 A C 1.000 178.613 177.584 0.048 0.000 1.186 33 A CA 0.306 52.363 52.037 0.032 0.000 0.754 33 A CB 0.038 19.049 19.000 0.019 0.000 1.151 33 A HN 1.072 nan 8.150 nan 0.000 0.452 34 A N 1.175 124.019 122.820 0.039 0.000 2.093 34 A HA -0.161 4.159 4.320 0.000 0.000 0.222 34 A C 1.508 179.112 177.584 0.032 0.000 1.162 34 A CA 2.194 54.252 52.037 0.036 0.000 0.655 34 A CB -0.297 18.712 19.000 0.014 0.000 0.805 34 A HN 0.743 nan 8.150 nan 0.000 0.461 35 E N -0.494 119.721 120.200 0.026 0.000 2.331 35 E HA -0.099 4.251 4.350 0.000 0.000 0.199 35 E C 1.787 178.404 176.600 0.027 0.000 1.008 35 E CA 1.410 57.822 56.400 0.020 0.000 0.843 35 E CB -0.740 28.969 29.700 0.014 0.000 0.761 35 E HN 0.604 nan 8.360 nan 0.000 0.507 36 T N -1.073 113.507 114.554 0.042 0.000 2.821 36 T HA -0.018 4.332 4.350 0.000 0.000 0.267 36 T C 1.689 176.429 174.700 0.066 0.000 1.046 36 T CA 1.392 63.524 62.100 0.052 0.000 1.139 36 T CB -0.321 68.591 68.868 0.074 0.000 0.871 36 T HN 0.477 nan 8.240 nan 0.000 0.454 37 G N 0.969 109.810 108.800 0.069 0.000 2.195 37 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 37 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 37 G C 0.094 175.040 174.900 0.076 0.000 0.984 37 G CA 0.326 45.458 45.100 0.053 0.000 0.633 37 G HN 0.870 nan 8.290 nan 0.000 0.525 38 H N 1.202 120.271 119.070 -0.002 0.000 2.580 38 H HA 0.668 5.224 4.556 0.000 0.000 0.322 38 H C 0.241 175.567 175.328 -0.004 0.000 1.082 38 H CA 0.454 56.501 56.048 -0.002 0.000 1.383 38 H CB 0.932 30.694 29.762 -0.000 0.000 1.450 38 H HN 0.051 nan 8.280 nan 0.000 0.505 39 T N 4.418 118.689 114.554 -0.472 0.000 2.856 39 T HA 0.131 4.481 4.350 0.000 0.000 0.292 39 T C 0.022 174.350 174.700 -0.619 0.000 0.980 39 T CA -0.592 61.269 62.100 -0.399 0.000 1.091 39 T CB 0.738 69.478 68.868 -0.212 0.000 0.936 39 T HN 0.695 nan 8.240 nan 0.000 0.503 40 S N 3.254 118.762 115.700 -0.319 0.000 2.537 40 S HA 0.028 4.498 4.470 0.000 0.000 0.286 40 S C 0.877 175.405 174.600 -0.119 0.000 1.299 40 S CA -0.491 57.603 58.200 -0.176 0.000 1.067 40 S CB 0.346 63.516 63.200 -0.051 0.000 0.864 40 S HN 0.506 nan 8.310 nan 0.000 0.494 41 Q N 2.141 121.912 119.800 -0.048 0.000 2.399 41 Q HA 0.200 4.540 4.340 0.000 0.000 0.307 41 Q C -0.519 175.477 176.000 -0.007 0.000 0.933 41 Q CA -0.076 55.715 55.803 -0.021 0.000 0.995 41 Q CB -0.184 28.565 28.738 0.019 0.000 1.191 41 Q HN 0.388 nan 8.270 nan 0.000 0.426 42 V N 1.592 121.497 119.914 -0.015 0.000 2.432 42 V HA 0.235 4.355 4.120 0.000 0.000 0.271 42 V C 0.642 176.725 176.094 -0.019 0.000 1.046 42 V CA -0.579 61.714 62.300 -0.011 0.000 0.945 42 V CB 1.017 32.836 31.823 -0.008 0.000 0.992 42 V HN 0.223 nan 8.190 nan 0.000 0.471 43 V N 3.772 123.674 119.914 -0.020 0.000 3.211 43 V HA 0.577 4.698 4.120 0.000 0.000 0.319 43 V C -2.057 174.023 176.094 -0.024 0.000 1.096 43 V CA -1.967 60.317 62.300 -0.026 0.000 1.029 43 V CB 1.469 33.272 31.823 -0.034 0.000 1.137 43 V HN 0.585 nan 8.190 nan 0.000 0.453 44 P HA 0.055 nan 4.420 nan 0.000 0.233 44 P C 1.692 178.978 177.300 -0.024 0.000 1.167 44 P CA 1.088 64.174 63.100 -0.023 0.000 0.770 44 P CB 0.183 31.868 31.700 -0.024 0.000 0.837 45 S N -0.727 114.954 115.700 -0.030 0.000 2.400 45 S HA -0.088 4.382 4.470 0.000 0.000 0.232 45 S C 0.883 175.471 174.600 -0.020 0.000 1.025 45 S CA 1.044 59.227 58.200 -0.030 0.000 0.993 45 S CB -0.754 62.423 63.200 -0.039 0.000 0.808 45 S HN 0.308 nan 8.310 nan 0.000 0.478 46 D N 0.598 120.988 120.400 -0.017 0.000 2.423 46 D HA 0.239 4.879 4.640 0.000 0.000 0.255 46 D C 1.022 177.316 176.300 -0.009 0.000 1.174 46 D CA 0.716 54.709 54.000 -0.011 0.000 1.008 46 D CB 0.392 41.188 40.800 -0.008 0.000 1.101 46 D HN 0.281 nan 8.370 nan 0.000 0.516 47 T N -2.555 111.996 114.554 -0.006 0.000 6.355 47 T HA -0.301 4.050 4.350 0.000 0.000 0.325 47 T C 0.229 174.925 174.700 -0.006 0.000 1.258 47 T CA 1.853 63.950 62.100 -0.006 0.000 2.332 47 T CB -2.109 66.756 68.868 -0.005 0.000 2.396 47 T HN 0.771 nan 8.240 nan 0.000 1.078 48 M N -3.048 116.547 119.600 -0.007 0.000 2.924 48 M HA 0.385 4.865 4.480 0.000 0.000 0.259 48 M C -1.682 174.613 176.300 -0.007 0.000 0.924 48 M CA -1.112 54.184 55.300 -0.007 0.000 0.805 48 M CB 1.126 33.722 32.600 -0.007 0.000 1.684 48 M HN 0.035 nan 8.290 nan 0.000 0.572 49 Q N 1.966 121.763 119.800 -0.005 0.000 2.327 49 Q HA 0.630 4.970 4.340 0.000 0.000 0.254 49 Q C -0.407 175.589 176.000 -0.005 0.000 0.952 49 Q CA 0.243 56.043 55.803 -0.004 0.000 0.884 49 Q CB 1.708 30.445 28.738 -0.001 0.000 1.224 49 Q HN 0.771 nan 8.270 nan 0.000 0.422 50 T N -1.135 113.416 114.554 -0.006 0.000 2.900 50 T HA 0.603 4.953 4.350 0.000 0.000 0.303 50 T C -0.366 174.335 174.700 0.002 0.000 1.142 50 T CA -1.174 60.922 62.100 -0.008 0.000 1.007 50 T CB 1.711 70.566 68.868 -0.023 0.000 1.156 50 T HN 0.734 nan 8.240 nan 0.000 0.490 51 R N 0.736 121.243 120.500 0.010 0.000 2.517 51 R HA 0.490 4.830 4.340 0.000 0.000 0.250 51 R C -0.209 176.125 176.300 0.057 0.000 1.213 51 R CA -0.878 55.245 56.100 0.037 0.000 1.146 51 R CB 0.242 30.564 30.300 0.037 0.000 1.279 51 R HN 0.760 nan 8.270 nan 0.000 0.597 52 H N -0.114 118.942 119.070 -0.024 0.000 2.467 52 H HA 0.412 4.969 4.556 0.000 0.000 0.326 52 H C -1.514 173.789 175.328 -0.042 0.000 1.094 52 H CA -0.771 55.257 56.048 -0.034 0.000 1.253 52 H CB 1.400 31.144 29.762 -0.030 0.000 1.439 52 H HN 0.307 nan 8.280 nan 0.000 0.479 53 V N 6.469 126.461 119.914 0.130 0.000 2.488 53 V HA 0.164 4.284 4.120 0.000 0.000 0.293 53 V C -0.278 175.818 176.094 0.004 0.000 1.027 53 V CA -0.986 61.370 62.300 0.095 0.000 0.862 53 V CB 1.449 33.259 31.823 -0.021 0.000 1.008 53 V HN 0.677 nan 8.190 nan 0.000 0.428 54 K N 3.695 124.115 120.400 0.033 0.000 2.278 54 K HA 0.208 4.528 4.320 0.000 0.000 0.289 54 K C 0.119 176.447 176.600 -0.453 0.000 1.080 54 K CA -0.119 56.054 56.287 -0.190 0.000 0.934 54 K CB 0.261 32.633 32.500 -0.213 0.000 1.093 54 K HN 0.555 nan 8.250 nan 0.000 0.459 55 N N 2.758 121.215 118.700 -0.404 0.000 2.422 55 N HA 0.042 4.782 4.740 0.000 0.000 0.264 55 N C -0.325 174.937 175.510 -0.414 0.000 1.063 55 N CA 0.001 52.811 53.050 -0.400 0.000 0.959 55 N CB 0.568 38.874 38.487 -0.301 0.000 1.087 55 N HN 0.433 nan 8.380 nan 0.000 0.483 56 Y N 1.360 121.593 120.300 -0.111 0.000 2.478 56 Y HA 0.153 4.704 4.550 0.000 0.000 0.261 56 Y C 0.641 176.592 175.900 0.085 0.000 1.127 56 Y CA -0.279 57.819 58.100 -0.003 0.000 1.288 56 Y CB -0.353 38.121 38.460 0.023 0.000 1.084 56 Y HN 0.554 nan 8.280 nan 0.000 0.530 57 H N 0.362 119.509 119.070 0.130 0.000 3.152 57 H HA 0.026 4.582 4.556 0.000 0.000 0.319 57 H C 0.293 175.654 175.328 0.054 0.000 0.994 57 H CA 0.318 56.412 56.048 0.076 0.000 1.370 57 H CB 0.621 30.409 29.762 0.043 0.000 1.322 57 H HN 0.035 nan 8.280 nan 0.000 0.590 58 S N 1.557 117.351 115.700 0.157 0.000 2.503 58 S HA 0.248 4.718 4.470 0.000 0.000 0.301 58 S C 0.815 175.446 174.600 0.052 0.000 1.087 58 S CA -1.021 57.232 58.200 0.089 0.000 1.042 58 S CB 1.201 64.443 63.200 0.070 0.000 1.043 58 S HN 0.657 nan 8.310 nan 0.000 0.489 59 R N 1.731 122.254 120.500 0.038 0.000 2.317 59 R HA 0.053 4.393 4.340 0.000 0.000 0.208 59 R C 2.081 178.390 176.300 0.016 0.000 0.914 59 R CA 0.699 56.812 56.100 0.021 0.000 1.060 59 R CB -0.185 30.125 30.300 0.016 0.000 1.015 59 R HN 0.829 nan 8.270 nan 0.000 0.498 60 S N 1.378 117.089 115.700 0.018 0.000 2.422 60 S HA -0.301 4.169 4.470 0.000 0.000 0.241 60 S C 1.718 176.326 174.600 0.013 0.000 1.076 60 S CA 1.662 59.870 58.200 0.014 0.000 1.066 60 S CB -0.208 63.000 63.200 0.013 0.000 0.890 60 S HN 0.439 nan 8.310 nan 0.000 0.465 61 E N 0.873 121.081 120.200 0.014 0.000 2.481 61 E HA 0.033 4.383 4.350 0.000 0.000 0.195 61 E C 1.157 177.783 176.600 0.042 0.000 1.047 61 E CA 0.631 57.044 56.400 0.022 0.000 0.867 61 E CB 0.043 29.752 29.700 0.015 0.000 0.858 61 E HN 0.852 nan 8.360 nan 0.000 0.513 62 S N -0.645 115.074 115.700 0.032 0.000 2.572 62 S HA 0.023 4.493 4.470 0.000 0.000 0.228 62 S C 0.712 175.335 174.600 0.038 0.000 0.963 62 S CA -0.378 57.843 58.200 0.035 0.000 0.939 62 S CB 0.392 63.592 63.200 0.001 0.000 0.804 62 S HN 0.071 nan 8.310 nan 0.000 0.480 63 T N 1.178 115.756 114.554 0.039 0.000 2.930 63 T HA 0.206 4.556 4.350 0.000 0.000 0.306 63 T C 1.546 176.285 174.700 0.065 0.000 1.045 63 T CA -0.174 61.944 62.100 0.030 0.000 1.134 63 T CB 0.548 69.422 68.868 0.009 0.000 0.961 63 T HN 0.075 nan 8.240 nan 0.000 0.545 64 V N 3.986 123.927 119.914 0.045 0.000 2.317 64 V HA -0.170 3.951 4.120 0.000 0.000 0.251 64 V C 2.591 178.710 176.094 0.041 0.000 1.065 64 V CA 2.584 64.923 62.300 0.064 0.000 1.049 64 V CB -1.103 30.683 31.823 -0.061 0.000 0.651 64 V HN 0.997 nan 8.190 nan 0.000 0.450 65 E N 0.928 121.117 120.200 -0.018 0.000 2.038 65 E HA -0.234 4.116 4.350 0.000 0.000 0.195 65 E C 2.043 178.625 176.600 -0.030 0.000 1.000 65 E CA 1.979 58.350 56.400 -0.048 0.000 0.803 65 E CB -0.355 29.309 29.700 -0.060 0.000 0.750 65 E HN 0.600 nan 8.360 nan 0.000 0.448 66 N N -0.627 118.079 118.700 0.010 0.000 2.331 66 N HA -0.124 4.617 4.740 0.000 0.000 0.180 66 N C 1.603 177.144 175.510 0.052 0.000 1.019 66 N CA 0.882 53.941 53.050 0.015 0.000 0.881 66 N CB -0.280 38.222 38.487 0.025 0.000 0.972 66 N HN 0.239 nan 8.380 nan 0.000 0.435 67 F N 1.606 121.539 119.950 -0.028 0.000 2.186 67 F HA -0.010 4.517 4.527 0.000 0.000 0.299 67 F C 1.853 177.642 175.800 -0.019 0.000 1.090 67 F CA 1.051 59.051 58.000 -0.000 0.000 1.307 67 F CB -0.127 38.905 39.000 0.053 0.000 1.019 67 F HN -0.092 nan 8.300 nan 0.000 0.489 68 L N -1.183 119.907 121.223 -0.222 0.000 2.316 68 L HA 0.052 4.392 4.340 0.000 0.000 0.207 68 L C 1.452 178.162 176.870 -0.266 0.000 1.070 68 L CA 0.133 54.757 54.840 -0.360 0.000 0.820 68 L CB -0.544 41.339 42.059 -0.294 0.000 0.992 68 L HN 0.018 nan 8.230 nan 0.000 0.466 69 C N 3.325 122.517 119.300 -0.180 0.000 3.333 69 C HA 0.083 4.544 4.460 0.000 0.000 0.442 69 C C 0.559 175.477 174.990 -0.120 0.000 1.075 69 C CA 0.145 59.078 59.018 -0.141 0.000 1.098 69 C CB -2.390 25.285 27.740 -0.108 0.000 1.594 69 C HN 0.254 nan 8.230 nan 0.000 0.595 70 R N 3.201 123.624 120.500 -0.129 0.000 2.542 70 R HA 0.165 4.506 4.340 0.000 0.000 0.284 70 R C -0.355 175.898 176.300 -0.078 0.000 1.167 70 R CA -0.346 55.693 56.100 -0.101 0.000 1.000 70 R CB 1.476 31.710 30.300 -0.110 0.000 1.229 70 R HN 0.430 nan 8.270 nan 0.000 0.416 71 S N 1.547 117.214 115.700 -0.056 0.000 2.573 71 S HA 0.199 4.669 4.470 0.000 0.000 0.297 71 S C -0.099 174.527 174.600 0.042 0.000 1.280 71 S CA 0.330 58.525 58.200 -0.007 0.000 1.061 71 S CB 0.585 63.742 63.200 -0.072 0.000 0.812 71 S HN 0.626 nan 8.310 nan 0.000 0.500 72 A N 2.508 125.411 122.820 0.139 0.000 2.455 72 A HA 0.525 4.845 4.320 0.000 0.000 0.300 72 A C -0.233 177.407 177.584 0.092 0.000 1.040 72 A CA -0.653 51.462 52.037 0.131 0.000 0.697 72 A CB 0.889 19.894 19.000 0.008 0.000 1.265 72 A HN 0.882 nan 8.150 nan 0.000 0.407 73 C N 2.594 121.892 119.300 -0.002 0.000 2.653 73 C HA 0.418 4.879 4.460 0.000 0.000 0.421 73 C C 1.644 176.384 174.990 -0.417 0.000 1.334 73 C CA 0.672 59.355 59.018 -0.560 0.000 1.885 73 C CB -0.505 26.967 27.740 -0.446 0.000 2.645 73 C HN 1.405 nan 8.230 nan 0.000 0.601 74 V N 3.361 122.928 119.914 -0.579 0.000 3.604 74 V HA 0.540 4.660 4.120 0.000 0.000 0.277 74 V C 0.052 175.902 176.094 -0.405 0.000 1.399 74 V CA 0.174 62.195 62.300 -0.465 0.000 1.034 74 V CB -0.650 30.763 31.823 -0.684 0.000 0.824 74 V HN 0.810 nan 8.190 nan 0.000 0.439 75 F N 0.026 119.511 119.950 -0.776 0.000 3.174 75 F HA 0.572 5.099 4.527 0.000 0.000 0.333 75 F C -2.137 173.261 175.800 -0.671 0.000 1.090 75 F CA -1.015 56.465 58.000 -0.866 0.000 0.853 75 F CB 0.987 39.118 39.000 -1.449 0.000 1.463 75 F HN 0.324 nan 8.300 nan 0.000 0.451 76 Y N -0.255 119.233 120.300 -1.352 0.000 2.687 76 Y HA 0.699 5.249 4.550 0.000 0.000 0.338 76 Y C -1.402 174.018 175.900 -0.799 0.000 1.189 76 Y CA -0.731 56.901 58.100 -0.781 0.000 1.097 76 Y CB 0.717 38.855 38.460 -0.536 0.000 1.342 76 Y HN 0.809 nan 8.280 nan 0.000 0.461 77 T N -0.590 114.002 114.554 0.062 0.000 2.696 77 T HA 0.863 5.213 4.350 0.000 0.000 0.291 77 T C -0.955 173.815 174.700 0.117 0.000 1.095 77 T CA -0.903 61.248 62.100 0.086 0.000 1.026 77 T CB 1.957 70.898 68.868 0.121 0.000 1.390 77 T HN 0.785 nan 8.240 nan 0.000 0.513 78 T N 1.001 115.624 114.554 0.114 0.000 2.906 78 T HA 0.781 5.131 4.350 0.000 0.000 0.295 78 T C -1.888 172.936 174.700 0.207 0.000 1.075 78 T CA -0.743 61.393 62.100 0.060 0.000 1.005 78 T CB 1.231 70.094 68.868 -0.009 0.000 1.136 78 T HN 0.862 nan 8.240 nan 0.000 0.498 79 Y N -1.346 118.919 120.300 -0.058 0.000 2.521 79 Y HA 0.612 5.162 4.550 0.000 0.000 0.326 79 Y C -1.180 174.700 175.900 -0.035 0.000 1.176 79 Y CA -1.457 56.595 58.100 -0.079 0.000 1.079 79 Y CB 0.609 38.994 38.460 -0.125 0.000 1.341 79 Y HN 0.371 nan 8.280 nan 0.000 0.456 80 K N 1.920 122.399 120.400 0.132 0.000 2.098 80 K HA 0.277 4.597 4.320 0.000 0.000 0.257 80 K C 0.492 177.269 176.600 0.295 0.000 0.999 80 K CA -0.190 56.194 56.287 0.162 0.000 0.924 80 K CB 1.127 33.705 32.500 0.130 0.000 1.028 80 K HN 0.978 nan 8.250 nan 0.000 0.466 81 N N -0.038 118.805 118.700 0.237 0.000 2.409 81 N HA -0.092 4.648 4.740 0.000 0.000 0.179 81 N C 0.081 175.431 175.510 -0.267 0.000 1.032 81 N CA 0.576 53.647 53.050 0.034 0.000 0.898 81 N CB 0.168 38.437 38.487 -0.364 0.000 0.971 81 N HN 0.398 nan 8.380 nan 0.000 0.441 82 H N -0.516 118.630 119.070 0.127 0.000 2.894 82 H HA 0.489 5.046 4.556 0.000 0.000 0.368 82 H C -1.281 174.105 175.328 0.097 0.000 1.181 82 H CA -0.470 55.633 56.048 0.092 0.000 1.146 82 H CB 2.165 31.959 29.762 0.053 0.000 1.839 82 H HN 0.155 nan 8.280 nan 0.000 0.557 83 D N -0.257 120.292 120.400 0.249 0.000 2.369 83 D HA -0.005 4.635 4.640 0.000 0.000 0.164 83 D C -0.963 175.427 176.300 0.149 0.000 0.891 83 D CA -0.167 53.932 54.000 0.165 0.000 1.027 83 D CB 0.773 41.663 40.800 0.149 0.000 4.453 83 D HN 0.424 nan 8.370 nan 0.000 0.493 84 S N 2.130 117.898 115.700 0.112 0.000 2.614 84 S HA 0.490 4.960 4.470 0.000 0.000 0.265 84 S C 0.037 174.701 174.600 0.107 0.000 1.303 84 S CA 0.979 59.238 58.200 0.099 0.000 1.000 84 S CB 0.550 63.793 63.200 0.071 0.000 0.935 84 S HN 0.573 nan 8.310 nan 0.000 0.551 85 D N 0.093 120.556 120.400 0.104 0.000 3.070 85 D HA -0.100 4.540 4.640 0.000 0.000 0.210 85 D C 0.668 177.060 176.300 0.153 0.000 1.103 85 D CA 1.945 56.013 54.000 0.114 0.000 0.980 85 D CB -1.757 39.105 40.800 0.104 0.000 1.100 85 D HN 1.062 nan 8.370 nan 0.000 0.423 86 G N 0.860 109.759 108.800 0.165 0.000 2.557 86 G HA2 -0.404 3.556 3.960 0.000 0.000 0.292 86 G HA3 -0.404 3.556 3.960 0.000 0.000 0.292 86 G C 0.231 175.303 174.900 0.287 0.000 1.162 86 G CA 0.582 45.815 45.100 0.222 0.000 0.964 86 G HN 0.653 nan 8.290 nan 0.000 0.541 87 D N 0.399 121.047 120.400 0.412 0.000 2.997 87 D HA -0.217 4.424 4.640 0.000 0.000 0.226 87 D C 0.606 177.009 176.300 0.172 0.000 1.189 87 D CA 1.903 56.074 54.000 0.285 0.000 0.834 87 D CB -1.714 39.178 40.800 0.152 0.000 1.105 87 D HN 1.213 nan 8.370 nan 0.000 0.415 88 N N -0.051 118.851 118.700 0.338 0.000 2.886 88 N HA 0.429 5.169 4.740 0.000 0.000 0.285 88 N C -0.572 175.135 175.510 0.327 0.000 1.706 88 N CA -0.851 52.340 53.050 0.235 0.000 0.904 88 N CB 0.100 38.714 38.487 0.211 0.000 1.224 88 N HN 0.165 nan 8.380 nan 0.000 0.488 89 F N -1.934 118.071 119.950 0.091 0.000 2.713 89 F HA 0.947 5.474 4.527 0.000 0.000 0.311 89 F C -1.303 174.499 175.800 0.004 0.000 1.141 89 F CA -1.620 56.359 58.000 -0.035 0.000 0.939 89 F CB 0.780 39.861 39.000 0.134 0.000 1.325 89 F HN 0.172 nan 8.300 nan 0.000 0.453 90 A N 0.809 123.556 122.820 -0.123 0.000 2.437 90 A HA 0.968 5.288 4.320 0.000 0.000 0.292 90 A C -1.990 175.547 177.584 -0.079 0.000 1.173 90 A CA -0.607 51.310 52.037 -0.200 0.000 0.785 90 A CB 1.696 20.648 19.000 -0.080 0.000 1.351 90 A HN 1.676 nan 8.150 nan 0.000 0.431 91 Y N -3.656 116.526 120.300 -0.196 0.000 2.638 91 Y HA 0.741 5.291 4.550 0.000 0.000 0.335 91 Y C -1.582 174.302 175.900 -0.026 0.000 1.155 91 Y CA -2.024 55.846 58.100 -0.384 0.000 1.046 91 Y CB 0.820 38.682 38.460 -0.998 0.000 1.303 91 Y HN 1.092 nan 8.280 nan 0.000 0.460 92 W N 3.006 124.346 121.300 0.068 0.000 3.615 92 W HA 0.616 5.276 4.660 0.000 0.000 0.319 92 W C -1.936 174.587 176.519 0.007 0.000 1.172 92 W CA -1.530 55.804 57.345 -0.020 0.000 1.240 92 W CB 1.478 30.879 29.460 -0.099 0.000 1.313 92 W HN 0.766 nan 8.180 nan 0.000 0.487 93 V N 5.798 125.305 119.914 -0.679 0.000 2.415 93 V HA 0.308 4.428 4.120 0.000 0.000 0.267 93 V C 0.834 176.072 176.094 -1.427 0.000 1.042 93 V CA -0.758 61.104 62.300 -0.730 0.000 1.000 93 V CB -0.391 31.193 31.823 -0.398 0.000 1.015 93 V HN 0.393 nan 8.190 nan 0.000 0.478 94 I N 5.195 125.083 120.570 -1.136 0.000 2.919 94 I HA 0.138 4.308 4.170 0.000 0.000 0.303 94 I C 0.476 176.220 176.117 -0.622 0.000 1.221 94 I CA 1.112 61.746 61.300 -1.109 0.000 1.444 94 I CB -0.899 36.921 38.000 -0.300 0.000 1.331 94 I HN 1.272 nan 8.210 nan 0.000 0.572 95 N N 3.148 121.663 118.700 -0.308 0.000 4.107 95 N HA 0.406 5.147 4.740 0.000 0.000 0.213 95 N C -1.148 174.507 175.510 0.243 0.000 1.216 95 N CA -0.442 52.597 53.050 -0.018 0.000 0.925 95 N CB 0.856 39.280 38.487 -0.106 0.000 1.541 95 N HN 0.511 nan 8.380 nan 0.000 0.524 96 A N 1.145 124.069 122.820 0.174 0.000 2.827 96 A HA 0.409 4.729 4.320 0.000 0.000 0.300 96 A C 0.350 177.960 177.584 0.042 0.000 1.237 96 A CA -0.462 51.685 52.037 0.183 0.000 0.964 96 A CB -0.368 18.769 19.000 0.228 0.000 1.143 96 A HN 0.615 nan 8.150 nan 0.000 0.554 97 R N -0.579 119.924 120.500 0.006 0.000 2.565 97 R HA 0.159 4.499 4.340 0.000 0.000 0.347 97 R C 0.652 176.889 176.300 -0.105 0.000 1.010 97 R CA -0.012 56.032 56.100 -0.094 0.000 1.126 97 R CB 0.347 30.593 30.300 -0.090 0.000 1.331 97 R HN 0.507 nan 8.270 nan 0.000 0.552 98 Q N 0.221 120.006 119.800 -0.024 0.000 2.360 98 Q HA 0.169 4.509 4.340 0.000 0.000 0.202 98 Q C -0.083 175.892 176.000 -0.041 0.000 0.915 98 Q CA 0.346 56.148 55.803 -0.002 0.000 0.943 98 Q CB 1.247 30.044 28.738 0.099 0.000 1.064 98 Q HN -0.014 nan 8.270 nan 0.000 0.511 99 V N 0.089 119.953 119.914 -0.084 0.000 2.555 99 V HA 0.329 4.449 4.120 0.000 0.000 0.302 99 V C 0.450 176.476 176.094 -0.114 0.000 1.038 99 V CA -0.112 62.132 62.300 -0.093 0.000 0.887 99 V CB 1.629 33.390 31.823 -0.103 0.000 0.991 99 V HN 0.184 nan 8.190 nan 0.000 0.434 100 A N 3.068 125.857 122.820 -0.052 0.000 1.872 100 A HA -0.068 4.252 4.320 0.000 0.000 0.214 100 A C 1.890 179.515 177.584 0.068 0.000 1.187 100 A CA 1.073 53.128 52.037 0.029 0.000 0.614 100 A CB -0.346 18.736 19.000 0.138 0.000 0.826 100 A HN 0.834 nan 8.150 nan 0.000 0.442 101 Q N -0.718 119.103 119.800 0.036 0.000 1.906 101 Q HA -0.257 4.084 4.340 0.000 0.000 0.221 101 Q C 2.134 178.152 176.000 0.031 0.000 1.021 101 Q CA 1.907 57.730 55.803 0.034 0.000 0.880 101 Q CB -0.975 27.764 28.738 0.001 0.000 0.966 101 Q HN 0.556 nan 8.270 nan 0.000 0.418 102 L N 1.070 122.289 121.223 -0.007 0.000 2.083 102 L HA -0.171 4.170 4.340 0.000 0.000 0.209 102 L C 2.583 179.466 176.870 0.022 0.000 1.083 102 L CA 1.856 56.689 54.840 -0.012 0.000 0.752 102 L CB -0.630 41.417 42.059 -0.019 0.000 0.899 102 L HN 0.206 nan 8.230 nan 0.000 0.433 103 R N -0.373 120.127 120.500 -0.001 0.000 2.097 103 R HA -0.257 4.084 4.340 0.000 0.000 0.236 103 R C 2.580 178.950 176.300 0.116 0.000 1.135 103 R CA 2.130 58.222 56.100 -0.013 0.000 0.934 103 R CB -0.463 29.705 30.300 -0.220 0.000 0.846 103 R HN 0.368 nan 8.270 nan 0.000 0.431 104 R N 0.502 121.130 120.500 0.213 0.000 2.117 104 R HA -0.176 4.164 4.340 0.000 0.000 0.243 104 R C 2.017 178.461 176.300 0.240 0.000 1.143 104 R CA 2.020 58.292 56.100 0.286 0.000 0.968 104 R CB -0.037 30.429 30.300 0.276 0.000 0.863 104 R HN 0.255 nan 8.270 nan 0.000 0.444 105 K N 0.224 120.754 120.400 0.217 0.000 2.001 105 K HA -0.130 4.191 4.320 0.000 0.000 0.208 105 K C 2.179 179.032 176.600 0.422 0.000 1.048 105 K CA 1.457 57.938 56.287 0.324 0.000 0.932 105 K CB -0.234 32.289 32.500 0.038 0.000 0.715 105 K HN 0.229 nan 8.250 nan 0.000 0.437 106 L N 1.377 122.755 121.223 0.259 0.000 2.131 106 L HA -0.159 4.181 4.340 0.000 0.000 0.210 106 L C 1.455 178.523 176.870 0.330 0.000 1.092 106 L CA 1.160 56.172 54.840 0.288 0.000 0.759 106 L CB -0.246 41.895 42.059 0.137 0.000 0.903 106 L HN 0.193 nan 8.230 nan 0.000 0.435 107 E N -0.257 120.074 120.200 0.218 0.000 2.321 107 E HA -0.001 4.349 4.350 0.000 0.000 0.189 107 E C 1.244 177.967 176.600 0.205 0.000 1.125 107 E CA 0.032 56.532 56.400 0.166 0.000 1.005 107 E CB 0.082 29.912 29.700 0.218 0.000 1.140 107 E HN 0.569 nan 8.360 nan 0.000 0.457 108 M N 0.009 119.674 119.600 0.109 0.000 2.371 108 M HA 0.201 4.681 4.480 0.000 0.000 0.246 108 M C -0.604 175.283 176.300 -0.688 0.000 1.103 108 M CA 0.341 55.455 55.300 -0.310 0.000 1.010 108 M CB 0.438 32.730 32.600 -0.513 0.000 1.457 108 M HN -0.004 nan 8.290 nan 0.000 0.486 109 F N -1.743 118.284 119.950 0.128 0.000 2.578 109 F HA 0.344 4.872 4.527 0.000 0.000 0.311 109 F C 1.131 176.990 175.800 0.099 0.000 1.094 109 F CA -0.900 57.169 58.000 0.114 0.000 0.923 109 F CB 1.058 40.136 39.000 0.129 0.000 1.230 109 F HN -0.277 nan 8.300 nan 0.000 0.450 110 T N -0.127 114.544 114.554 0.195 0.000 2.732 110 T HA -0.050 4.300 4.350 0.000 0.000 0.261 110 T C -0.403 174.178 174.700 -0.197 0.000 1.040 110 T CA 1.493 63.544 62.100 -0.081 0.000 1.145 110 T CB -0.195 68.408 68.868 -0.442 0.000 0.866 110 T HN 0.315 nan 8.240 nan 0.000 0.427 111 Y N 0.070 120.594 120.300 0.374 0.000 2.446 111 Y HA 0.727 5.277 4.550 0.000 0.000 0.345 111 Y C -0.013 176.182 175.900 0.493 0.000 0.984 111 Y CA -1.915 56.400 58.100 0.358 0.000 1.058 111 Y CB 1.509 40.125 38.460 0.261 0.000 1.220 111 Y HN 0.144 nan 8.280 nan 0.000 0.455 112 A N 2.651 125.805 122.820 0.556 0.000 2.566 112 A HA 0.934 5.254 4.320 0.000 0.000 0.292 112 A C -1.458 176.274 177.584 0.246 0.000 1.112 112 A CA -1.014 51.274 52.037 0.419 0.000 0.707 112 A CB 2.341 21.558 19.000 0.361 0.000 1.302 112 A HN 0.787 nan 8.150 nan 0.000 0.409 113 R N 0.200 120.744 120.500 0.073 0.000 2.564 113 R HA 0.712 5.052 4.340 0.000 0.000 0.284 113 R C -1.844 174.335 176.300 -0.202 0.000 1.031 113 R CA -0.435 55.393 56.100 -0.454 0.000 0.904 113 R CB 1.227 31.261 30.300 -0.443 0.000 1.199 113 R HN 1.307 nan 8.270 nan 0.000 0.443 114 F N -0.365 119.538 119.950 -0.080 0.000 2.799 114 F HA 0.438 4.965 4.527 0.000 0.000 0.316 114 F C -1.650 174.247 175.800 0.162 0.000 1.155 114 F CA -1.367 56.662 58.000 0.048 0.000 0.916 114 F CB 0.701 39.729 39.000 0.048 0.000 1.294 114 F HN 0.253 nan 8.300 nan 0.000 0.447 115 D N 1.172 121.820 120.400 0.413 0.000 2.340 115 D HA 0.567 5.207 4.640 0.000 0.000 0.251 115 D C -1.225 175.274 176.300 0.331 0.000 1.080 115 D CA -0.125 54.038 54.000 0.273 0.000 0.971 115 D CB 2.330 43.172 40.800 0.071 0.000 1.137 115 D HN 0.548 nan 8.370 nan 0.000 0.475 116 L N 0.697 122.028 121.223 0.179 0.000 2.365 116 L HA 0.270 4.611 4.340 0.000 0.000 0.273 116 L C -0.505 176.385 176.870 0.034 0.000 1.000 116 L CA -0.415 54.469 54.840 0.074 0.000 0.819 116 L CB 1.806 43.825 42.059 -0.066 0.000 1.284 116 L HN 0.268 nan 8.230 nan 0.000 0.418 117 E N 5.022 125.240 120.200 0.030 0.000 2.063 117 E HA 0.293 4.643 4.350 0.000 0.000 0.265 117 E C -1.308 175.312 176.600 0.033 0.000 0.919 117 E CA -0.487 55.934 56.400 0.035 0.000 0.756 117 E CB 0.777 30.497 29.700 0.034 0.000 1.120 117 E HN 0.621 nan 8.360 nan 0.000 0.414 118 L N 3.942 125.171 121.223 0.010 0.000 2.319 118 L HA 0.270 4.610 4.340 0.000 0.000 0.280 118 L C -0.236 176.533 176.870 -0.168 0.000 1.099 118 L CA 0.208 55.004 54.840 -0.073 0.000 0.828 118 L CB 1.167 43.173 42.059 -0.088 0.000 1.150 118 L HN 0.504 nan 8.230 nan 0.000 0.442 119 T N 2.914 117.308 114.554 -0.265 0.000 2.879 119 T HA 0.535 4.885 4.350 0.000 0.000 0.290 119 T C -0.730 173.809 174.700 -0.268 0.000 0.993 119 T CA -0.475 61.515 62.100 -0.182 0.000 0.975 119 T CB 1.109 69.928 68.868 -0.083 0.000 0.981 119 T HN 0.059 nan 8.240 nan 0.000 0.439 120 F N 1.320 121.273 119.950 0.005 0.000 2.469 120 F HA 0.625 5.152 4.527 0.000 0.000 0.332 120 F C -0.039 175.660 175.800 -0.169 0.000 1.103 120 F CA -1.146 56.824 58.000 -0.049 0.000 0.979 120 F CB 1.766 40.684 39.000 -0.136 0.000 1.137 120 F HN 0.203 nan 8.300 nan 0.000 0.463 121 V N 5.324 125.293 119.914 0.091 0.000 2.284 121 V HA 0.363 4.483 4.120 0.000 0.000 0.274 121 V C -0.100 175.908 176.094 -0.142 0.000 1.023 121 V CA -0.533 61.731 62.300 -0.060 0.000 0.808 121 V CB 0.728 32.590 31.823 0.065 0.000 1.035 121 V HN 0.532 nan 8.190 nan 0.000 0.445 122 I N 5.022 125.371 120.570 -0.368 0.000 2.331 122 I HA 0.593 4.763 4.170 0.000 0.000 0.292 122 I C 0.426 176.485 176.117 -0.096 0.000 0.998 122 I CA -0.064 61.048 61.300 -0.313 0.000 1.267 122 I CB 1.830 39.486 38.000 -0.574 0.000 1.386 122 I HN 0.621 nan 8.210 nan 0.000 0.476 123 T N 1.081 115.598 114.554 -0.061 0.000 2.903 123 T HA 0.626 4.976 4.350 0.000 0.000 0.299 123 T C -0.512 174.197 174.700 0.016 0.000 1.093 123 T CA -0.803 61.303 62.100 0.010 0.000 1.002 123 T CB 1.920 70.769 68.868 -0.033 0.000 1.127 123 T HN 0.417 nan 8.240 nan 0.000 0.488 124 S N 0.864 116.597 115.700 0.054 0.000 2.526 124 S HA 0.793 5.263 4.470 0.000 0.000 0.293 124 S C -0.601 174.002 174.600 0.004 0.000 1.092 124 S CA -0.745 57.482 58.200 0.045 0.000 0.980 124 S CB 1.939 65.200 63.200 0.101 0.000 1.048 124 S HN 0.904 nan 8.310 nan 0.000 0.483 125 T N 2.223 116.767 114.554 -0.017 0.000 2.907 125 T HA 0.509 4.859 4.350 0.000 0.000 0.292 125 T C -0.930 173.759 174.700 -0.018 0.000 1.043 125 T CA -0.621 61.466 62.100 -0.023 0.000 1.003 125 T CB 1.797 70.642 68.868 -0.038 0.000 1.084 125 T HN 0.581 nan 8.240 nan 0.000 0.483 126 Q N 1.659 121.450 119.800 -0.015 0.000 2.316 126 Q HA 0.403 4.743 4.340 0.000 0.000 0.264 126 Q C -0.811 175.185 176.000 -0.007 0.000 0.987 126 Q CA -0.719 55.078 55.803 -0.010 0.000 0.852 126 Q CB 0.908 29.640 28.738 -0.010 0.000 1.287 126 Q HN 0.445 nan 8.270 nan 0.000 0.448 127 E N 2.371 122.571 120.200 -0.001 0.000 2.227 127 E HA 0.127 4.477 4.350 0.000 0.000 0.268 127 E C -0.568 176.033 176.600 0.002 0.000 0.990 127 E CA -0.690 55.710 56.400 0.000 0.000 0.856 127 E CB 0.976 30.678 29.700 0.004 0.000 1.159 127 E HN 0.682 nan 8.360 nan 0.000 0.401 128 Q N 0.379 120.179 119.800 0.000 0.000 2.395 128 Q HA 0.168 4.508 4.340 0.000 0.000 0.271 128 Q C 0.102 176.103 176.000 0.002 0.000 1.026 128 Q CA 0.154 55.957 55.803 -0.000 0.000 0.900 128 Q CB 0.787 29.524 28.738 -0.002 0.000 1.266 128 Q HN 0.624 nan 8.270 nan 0.000 0.430 129 S N 0.851 116.551 115.700 -0.000 0.000 4.084 129 S HA 0.427 4.897 4.470 0.000 0.000 0.204 129 S C 0.367 174.965 174.600 -0.003 0.000 1.203 129 S CA 0.381 58.581 58.200 -0.001 0.000 1.278 129 S CB 0.916 64.115 63.200 -0.001 0.000 1.884 129 S HN 0.682 nan 8.310 nan 0.000 0.706 130 T N 0.893 115.443 114.554 -0.005 0.000 3.521 130 T HA 0.250 4.600 4.350 0.000 0.000 0.284 130 T C -0.388 174.307 174.700 -0.008 0.000 0.876 130 T CA 0.274 62.370 62.100 -0.006 0.000 0.803 130 T CB -0.137 68.727 68.868 -0.007 0.000 1.232 130 T HN 0.641 nan 8.240 nan 0.000 0.814 131 T N 3.693 118.242 114.554 -0.010 0.000 2.946 131 T HA 0.233 4.583 4.350 0.000 0.000 0.312 131 T C 0.087 174.782 174.700 -0.009 0.000 1.066 131 T CA 0.681 62.774 62.100 -0.012 0.000 1.138 131 T CB 0.583 69.444 68.868 -0.012 0.000 1.014 131 T HN 0.306 nan 8.240 nan 0.000 0.544 132 Q N 0.320 120.114 119.800 -0.010 0.000 2.552 132 Q HA 0.582 4.922 4.340 0.000 0.000 0.289 132 Q C 0.764 176.760 176.000 -0.008 0.000 1.097 132 Q CA -1.118 54.680 55.803 -0.008 0.000 0.812 132 Q CB 1.706 30.440 28.738 -0.008 0.000 1.460 132 Q HN 0.931 nan 8.270 nan 0.000 0.452 133 G N 1.527 110.323 108.800 -0.007 0.000 2.371 133 G HA2 -0.299 3.661 3.960 0.000 0.000 0.299 133 G HA3 -0.299 3.661 3.960 0.000 0.000 0.299 133 G C -0.551 174.345 174.900 -0.007 0.000 1.014 133 G CA 0.324 45.420 45.100 -0.007 0.000 1.097 133 G HN 0.388 nan 8.290 nan 0.000 0.512 134 Q N 0.179 119.975 119.800 -0.007 0.000 2.340 134 Q HA 0.407 4.747 4.340 0.000 0.000 0.259 134 Q C -0.620 175.375 176.000 -0.008 0.000 0.964 134 Q CA -0.475 55.325 55.803 -0.006 0.000 0.900 134 Q CB 1.595 30.330 28.738 -0.005 0.000 1.228 134 Q HN 0.290 nan 8.270 nan 0.000 0.449 135 D N 2.959 123.354 120.400 -0.009 0.000 2.656 135 D HA 0.095 4.735 4.640 0.000 0.000 0.303 135 D C -0.860 175.430 176.300 -0.016 0.000 1.199 135 D CA -0.280 53.713 54.000 -0.012 0.000 0.797 135 D CB 0.865 41.658 40.800 -0.011 0.000 1.170 135 D HN 0.374 nan 8.370 nan 0.000 0.509 136 T N 2.530 117.073 114.554 -0.018 0.000 2.829 136 T HA 0.224 4.575 4.350 0.000 0.000 0.293 136 T C -1.776 172.903 174.700 -0.034 0.000 0.970 136 T CA -0.586 61.498 62.100 -0.027 0.000 1.168 136 T CB 1.029 69.878 68.868 -0.032 0.000 0.911 136 T HN 0.240 nan 8.240 nan 0.000 0.535 137 P HA 0.256 nan 4.420 nan 0.000 0.277 137 P C -0.397 176.869 177.300 -0.057 0.000 1.276 137 P CA -0.770 62.304 63.100 -0.044 0.000 0.788 137 P CB 0.316 31.991 31.700 -0.043 0.000 1.114 138 V N -0.077 119.801 119.914 -0.061 0.000 2.999 138 V HA 0.009 4.129 4.120 0.000 0.000 0.307 138 V C 0.507 176.552 176.094 -0.082 0.000 1.084 138 V CA 0.016 62.272 62.300 -0.073 0.000 1.155 138 V CB -0.517 31.254 31.823 -0.086 0.000 0.975 138 V HN 0.243 nan 8.190 nan 0.000 0.490 139 L N 3.027 124.204 121.223 -0.077 0.000 2.295 139 L HA 0.510 4.850 4.340 0.000 0.000 0.285 139 L C 0.133 176.986 176.870 -0.028 0.000 1.035 139 L CA -0.035 54.752 54.840 -0.088 0.000 0.806 139 L CB 1.667 43.689 42.059 -0.061 0.000 1.214 139 L HN 0.713 nan 8.230 nan 0.000 0.426 140 T N 1.090 115.618 114.554 -0.043 0.000 2.812 140 T HA 0.475 4.825 4.350 0.000 0.000 0.282 140 T C -0.620 174.153 174.700 0.123 0.000 0.990 140 T CA -0.668 61.489 62.100 0.096 0.000 0.960 140 T CB 0.956 69.870 68.868 0.077 0.000 0.948 140 T HN 0.408 nan 8.240 nan 0.000 0.438 141 H N 1.187 120.421 119.070 0.273 0.000 2.649 141 H HA 0.735 5.292 4.556 0.000 0.000 0.337 141 H C -0.041 175.340 175.328 0.087 0.000 1.282 141 H CA -0.844 55.353 56.048 0.249 0.000 1.333 141 H CB 0.908 30.878 29.762 0.346 0.000 1.787 141 H HN 0.483 nan 8.280 nan 0.000 0.632 142 Q N 1.221 121.053 119.800 0.053 0.000 2.296 142 Q HA 0.349 4.689 4.340 0.000 0.000 0.254 142 Q C -1.888 174.019 176.000 -0.155 0.000 0.936 142 Q CA -0.445 55.186 55.803 -0.286 0.000 0.834 142 Q CB 1.262 29.680 28.738 -0.534 0.000 1.340 142 Q HN 0.532 nan 8.270 nan 0.000 0.428 143 I N 4.561 125.022 120.570 -0.181 0.000 2.339 143 I HA 0.431 4.601 4.170 0.000 0.000 0.290 143 I C -0.374 175.735 176.117 -0.013 0.000 0.994 143 I CA -0.591 60.637 61.300 -0.120 0.000 1.191 143 I CB 1.585 39.336 38.000 -0.414 0.000 1.343 143 I HN 0.757 nan 8.210 nan 0.000 0.458 144 M N 7.297 126.993 119.600 0.161 0.000 2.259 144 M HA 0.351 4.831 4.480 0.000 0.000 0.304 144 M C -1.749 174.682 176.300 0.218 0.000 1.019 144 M CA -0.694 54.701 55.300 0.157 0.000 0.922 144 M CB 2.443 35.122 32.600 0.131 0.000 1.600 144 M HN 0.514 nan 8.290 nan 0.000 0.433 145 Y N 4.708 125.056 120.300 0.080 0.000 2.304 145 Y HA 0.554 5.104 4.550 0.000 0.000 0.328 145 Y C -1.326 174.584 175.900 0.015 0.000 1.123 145 Y CA -0.396 57.758 58.100 0.091 0.000 1.218 145 Y CB 1.101 39.622 38.460 0.103 0.000 1.207 145 Y HN 0.408 nan 8.280 nan 0.000 0.495 146 V N 8.891 128.390 119.914 -0.691 0.000 2.340 146 V HA 0.303 4.423 4.120 0.000 0.000 0.277 146 V C -2.306 173.306 176.094 -0.803 0.000 1.017 146 V CA -2.010 59.914 62.300 -0.626 0.000 0.820 146 V CB 0.988 32.549 31.823 -0.437 0.000 1.028 146 V HN 0.745 nan 8.190 nan 0.000 0.436 147 P HA 0.076 nan 4.420 nan 0.000 0.267 147 P C -2.408 174.719 177.300 -0.287 0.000 1.201 147 P CA -0.664 62.164 63.100 -0.453 0.000 0.775 147 P CB -0.083 31.498 31.700 -0.199 0.000 0.854 148 P HA -0.009 nan 4.420 nan 0.000 0.262 148 P C 0.786 178.013 177.300 -0.121 0.000 1.199 148 P CA 0.993 64.008 63.100 -0.141 0.000 0.763 148 P CB 0.153 31.793 31.700 -0.099 0.000 0.790 149 G N 2.209 110.935 108.800 -0.124 0.000 2.278 149 G HA2 -0.141 3.819 3.960 0.000 0.000 0.210 149 G HA3 -0.141 3.819 3.960 0.000 0.000 0.210 149 G C 0.495 175.325 174.900 -0.117 0.000 1.000 149 G CA -0.183 44.856 45.100 -0.102 0.000 0.635 149 G HN 0.860 nan 8.290 nan 0.000 0.495 150 G N 1.360 110.068 108.800 -0.154 0.000 2.594 150 G HA2 0.532 4.493 3.960 0.000 0.000 0.243 150 G HA3 0.532 4.493 3.960 0.000 0.000 0.243 150 G C -1.415 173.368 174.900 -0.195 0.000 1.229 150 G CA -0.041 44.956 45.100 -0.171 0.000 0.843 150 G HN 0.355 nan 8.290 nan 0.000 0.578 151 P HA 0.170 nan 4.420 nan 0.000 0.271 151 P C -0.325 176.753 177.300 -0.370 0.000 1.233 151 P CA -0.166 62.817 63.100 -0.195 0.000 0.764 151 P CB 1.347 33.000 31.700 -0.079 0.000 0.825 152 V N 7.002 126.690 119.914 -0.375 0.000 2.644 152 V HA 0.249 4.369 4.120 0.000 0.000 0.295 152 V C -1.799 173.943 176.094 -0.586 0.000 1.053 152 V CA -1.766 60.193 62.300 -0.569 0.000 0.987 152 V CB 1.014 32.613 31.823 -0.374 0.000 1.006 152 V HN 0.547 nan 8.190 nan 0.000 0.472 153 P HA 0.248 nan 4.420 nan 0.000 0.271 153 P C 0.262 177.383 177.300 -0.299 0.000 1.218 153 P CA 0.058 62.693 63.100 -0.775 0.000 0.780 153 P CB 0.718 31.632 31.700 -1.310 0.000 0.901 154 T N 0.112 114.539 114.554 -0.211 0.000 3.085 154 T HA 0.099 4.449 4.350 0.000 0.000 0.241 154 T C 0.420 175.209 174.700 0.150 0.000 0.988 154 T CA 0.373 62.504 62.100 0.052 0.000 1.117 154 T CB 0.073 68.966 68.868 0.041 0.000 0.978 154 T HN 0.435 nan 8.240 nan 0.000 0.454 155 K N 0.889 121.279 120.400 -0.016 0.000 2.395 155 K HA 0.663 4.983 4.320 0.000 0.000 0.245 155 K C 0.412 176.964 176.600 -0.080 0.000 1.017 155 K CA -0.779 55.559 56.287 0.086 0.000 0.852 155 K CB 1.622 34.205 32.500 0.137 0.000 1.311 155 K HN -0.212 nan 8.250 nan 0.000 0.452 156 V N 0.957 120.903 119.914 0.053 0.000 3.244 156 V HA -0.233 3.887 4.120 0.000 0.000 0.273 156 V C 0.769 176.811 176.094 -0.088 0.000 1.180 156 V CA 1.729 64.016 62.300 -0.022 0.000 1.182 156 V CB -1.954 29.913 31.823 0.074 0.000 0.796 156 V HN 0.977 nan 8.190 nan 0.000 0.543 157 N N -1.484 117.251 118.700 0.058 0.000 2.217 157 N HA -0.006 4.734 4.740 0.000 0.000 0.239 157 N C 0.047 175.658 175.510 0.168 0.000 1.330 157 N CA 0.229 53.327 53.050 0.079 0.000 0.838 157 N CB 0.097 38.609 38.487 0.040 0.000 1.287 157 N HN 0.440 nan 8.380 nan 0.000 0.498 158 S N 0.822 116.616 115.700 0.157 0.000 2.562 158 S HA 0.050 4.520 4.470 0.000 0.000 0.281 158 S C 1.467 176.024 174.600 -0.072 0.000 1.333 158 S CA -0.575 57.632 58.200 0.012 0.000 1.052 158 S CB 0.172 63.277 63.200 -0.159 0.000 0.884 158 S HN 0.374 nan 8.310 nan 0.000 0.506 159 Y N 2.111 122.432 120.300 0.034 0.000 2.181 159 Y HA -0.312 4.238 4.550 0.000 0.000 0.279 159 Y C 2.042 177.937 175.900 -0.008 0.000 1.228 159 Y CA 1.598 59.714 58.100 0.026 0.000 1.164 159 Y CB -1.888 36.568 38.460 -0.007 0.000 0.959 159 Y HN 0.728 nan 8.280 nan 0.000 0.521 160 S N -1.261 113.651 115.700 -1.313 0.000 2.462 160 S HA -0.270 4.200 4.470 0.000 0.000 0.243 160 S C 1.181 175.502 174.600 -0.466 0.000 1.003 160 S CA 1.171 58.818 58.200 -0.922 0.000 0.970 160 S CB -1.446 61.089 63.200 -1.109 0.000 0.762 160 S HN 0.714 nan 8.310 nan 0.000 0.510 161 W N 2.320 123.457 121.300 -0.272 0.000 3.077 161 W HA 0.206 4.866 4.660 0.000 0.000 0.245 161 W C 2.235 178.743 176.519 -0.019 0.000 1.316 161 W CA -0.268 56.991 57.345 -0.142 0.000 1.537 161 W CB -0.389 29.003 29.460 -0.113 0.000 1.131 161 W HN 0.441 nan 8.180 nan 0.000 0.695 162 Q N -0.029 119.870 119.800 0.165 0.000 2.369 162 Q HA -0.102 4.238 4.340 0.000 0.000 0.206 162 Q C 1.557 177.646 176.000 0.150 0.000 0.963 162 Q CA 1.450 57.352 55.803 0.165 0.000 0.894 162 Q CB -0.644 28.175 28.738 0.134 0.000 0.965 162 Q HN 0.290 nan 8.270 nan 0.000 0.475 163 T N -1.468 113.143 114.554 0.096 0.000 3.708 163 T HA -0.243 4.107 4.350 0.000 0.000 0.375 163 T C 0.986 175.737 174.700 0.085 0.000 0.763 163 T CA 0.572 62.719 62.100 0.078 0.000 1.915 163 T CB -2.283 66.669 68.868 0.139 0.000 1.783 163 T HN 0.516 nan 8.240 nan 0.000 0.734 164 S N -0.852 114.888 115.700 0.067 0.000 2.440 164 S HA -0.100 4.370 4.470 0.000 0.000 0.238 164 S C 1.610 176.240 174.600 0.049 0.000 1.010 164 S CA 1.423 59.660 58.200 0.060 0.000 0.972 164 S CB -0.284 62.946 63.200 0.051 0.000 0.774 164 S HN 0.825 nan 8.310 nan 0.000 0.501 165 T N 0.487 115.063 114.554 0.037 0.000 3.250 165 T HA 0.251 4.601 4.350 0.000 0.000 0.265 165 T C 0.009 174.731 174.700 0.038 0.000 0.973 165 T CA -0.433 61.685 62.100 0.031 0.000 1.040 165 T CB -0.309 68.566 68.868 0.011 0.000 1.167 165 T HN 0.267 nan 8.240 nan 0.000 0.471 166 N N 3.572 122.281 118.700 0.015 0.000 2.412 166 N HA 0.151 4.891 4.740 0.000 0.000 0.254 166 N C -2.482 173.078 175.510 0.084 0.000 1.232 166 N CA -0.786 52.278 53.050 0.022 0.000 0.880 166 N CB 0.341 38.795 38.487 -0.054 0.000 1.076 166 N HN 0.307 nan 8.380 nan 0.000 0.458 167 P HA 0.241 nan 4.420 nan 0.000 0.281 167 P C -0.748 176.651 177.300 0.166 0.000 1.249 167 P CA -0.362 62.831 63.100 0.155 0.000 0.810 167 P CB 1.155 32.954 31.700 0.165 0.000 1.008 168 S N 0.247 116.038 115.700 0.150 0.000 2.636 168 S HA 0.597 5.067 4.470 0.000 0.000 0.268 168 S C -1.201 173.446 174.600 0.079 0.000 1.159 168 S CA -0.711 57.546 58.200 0.094 0.000 0.815 168 S CB 0.907 64.126 63.200 0.030 0.000 1.130 168 S HN 0.203 nan 8.310 nan 0.000 0.471 169 V N 1.295 121.189 119.914 -0.033 0.000 2.656 169 V HA 0.626 4.746 4.120 0.000 0.000 0.307 169 V C -1.457 174.581 176.094 -0.093 0.000 1.051 169 V CA -0.524 61.799 62.300 0.038 0.000 0.893 169 V CB 1.282 33.144 31.823 0.064 0.000 0.999 169 V HN 0.823 nan 8.190 nan 0.000 0.426 170 F N 3.017 123.072 119.950 0.174 0.000 2.443 170 F HA 0.662 5.189 4.527 0.000 0.000 0.335 170 F C -0.397 175.583 175.800 0.300 0.000 1.104 170 F CA -0.259 57.859 58.000 0.197 0.000 1.013 170 F CB 1.727 40.807 39.000 0.133 0.000 1.136 170 F HN 0.609 nan 8.300 nan 0.000 0.470 171 W N 2.998 124.438 121.300 0.234 0.000 3.259 171 W HA 0.534 5.194 4.660 0.000 0.000 0.331 171 W C -1.560 175.080 176.519 0.200 0.000 1.144 171 W CA -0.694 56.758 57.345 0.179 0.000 1.227 171 W CB 1.891 31.418 29.460 0.112 0.000 1.371 171 W HN 0.339 nan 8.180 nan 0.000 0.491 172 T N 4.472 118.674 114.554 -0.587 0.000 2.767 172 T HA 0.162 4.512 4.350 0.000 0.000 0.288 172 T C -0.236 173.663 174.700 -1.336 0.000 0.963 172 T CA -0.474 61.253 62.100 -0.621 0.000 1.019 172 T CB 1.290 69.949 68.868 -0.348 0.000 0.923 172 T HN 0.472 nan 8.240 nan 0.000 0.468 173 E N 1.293 120.916 120.200 -0.962 0.000 2.481 173 E HA 0.235 4.585 4.350 0.000 0.000 0.263 173 E C 1.289 177.583 176.600 -0.510 0.000 0.992 173 E CA 1.289 57.181 56.400 -0.846 0.000 0.938 173 E CB 0.017 29.638 29.700 -0.132 0.000 0.933 173 E HN 0.965 nan 8.360 nan 0.000 0.453 174 G N 3.346 111.996 108.800 -0.250 0.000 2.213 174 G HA2 -0.207 3.753 3.960 0.000 0.000 0.226 174 G HA3 -0.207 3.753 3.960 0.000 0.000 0.226 174 G C 0.159 175.045 174.900 -0.024 0.000 0.992 174 G CA -0.027 45.022 45.100 -0.084 0.000 0.632 174 G HN 0.555 nan 8.290 nan 0.000 0.511 175 N N 0.543 119.212 118.700 -0.052 0.000 2.530 175 N HA 0.666 5.406 4.740 0.000 0.000 0.283 175 N C 0.610 176.358 175.510 0.398 0.000 1.238 175 N CA 0.231 53.352 53.050 0.119 0.000 0.971 175 N CB 1.068 39.563 38.487 0.014 0.000 1.195 175 N HN 0.634 nan 8.380 nan 0.000 0.583 176 A N 1.046 124.052 122.820 0.309 0.000 2.498 176 A HA 0.260 4.580 4.320 0.000 0.000 0.239 176 A C -2.062 175.728 177.584 0.344 0.000 1.068 176 A CA -0.527 51.667 52.037 0.262 0.000 0.766 176 A CB -0.745 18.354 19.000 0.165 0.000 1.003 176 A HN 0.373 nan 8.150 nan 0.000 0.497 177 P HA 0.162 nan 4.420 nan 0.000 0.265 177 P C -2.343 174.922 177.300 -0.059 0.000 1.187 177 P CA -0.327 62.715 63.100 -0.096 0.000 0.766 177 P CB -0.122 31.520 31.700 -0.097 0.000 0.820 178 P HA 0.277 nan 4.420 nan 0.000 0.272 178 P C -0.592 176.785 177.300 0.129 0.000 1.223 178 P CA 0.024 63.139 63.100 0.025 0.000 0.784 178 P CB 0.636 32.322 31.700 -0.023 0.000 0.923 179 R N 1.898 122.491 120.500 0.155 0.000 2.579 179 R HA 0.619 4.959 4.340 0.000 0.000 0.260 179 R C -1.638 174.738 176.300 0.126 0.000 1.103 179 R CA -0.523 55.646 56.100 0.115 0.000 0.942 179 R CB 0.961 31.296 30.300 0.058 0.000 1.251 179 R HN 0.378 nan 8.270 nan 0.000 0.450 180 M N 0.854 120.520 119.600 0.110 0.000 2.716 180 M HA 0.490 4.970 4.480 0.000 0.000 0.278 180 M C -0.929 175.410 176.300 0.065 0.000 1.281 180 M CA -0.727 54.634 55.300 0.101 0.000 0.814 180 M CB 2.663 35.342 32.600 0.131 0.000 1.719 180 M HN 0.447 nan 8.290 nan 0.000 0.457 181 S N 0.716 116.449 115.700 0.056 0.000 2.513 181 S HA 0.846 5.316 4.470 0.000 0.000 0.299 181 S C -1.207 173.406 174.600 0.021 0.000 1.087 181 S CA -0.620 57.605 58.200 0.041 0.000 1.012 181 S CB 1.068 64.297 63.200 0.047 0.000 1.044 181 S HN 0.434 nan 8.310 nan 0.000 0.485 182 I N 3.683 124.258 120.570 0.009 0.000 2.465 182 I HA 0.449 4.619 4.170 0.000 0.000 0.291 182 I C -2.457 173.668 176.117 0.012 0.000 1.014 182 I CA -2.104 59.188 61.300 -0.013 0.000 1.093 182 I CB 1.758 39.722 38.000 -0.060 0.000 1.267 182 I HN 0.374 nan 8.210 nan 0.000 0.431 183 P HA 0.113 nan 4.420 nan 0.000 0.277 183 P C -0.589 176.743 177.300 0.054 0.000 1.271 183 P CA -0.461 62.646 63.100 0.012 0.000 0.795 183 P CB 0.398 32.088 31.700 -0.016 0.000 1.101 184 F N 2.418 122.311 119.950 -0.095 0.000 2.556 184 F HA 0.137 4.664 4.527 0.000 0.000 0.344 184 F C 1.092 176.775 175.800 -0.196 0.000 1.255 184 F CA -0.746 57.148 58.000 -0.177 0.000 1.091 184 F CB -1.105 37.748 39.000 -0.245 0.000 1.325 184 F HN 0.136 nan 8.300 nan 0.000 0.627 185 I N 2.810 123.101 120.570 -0.465 0.000 3.620 185 I HA 0.285 4.455 4.170 0.000 0.000 0.305 185 I C 1.057 176.760 176.117 -0.690 0.000 1.243 185 I CA -0.137 60.886 61.300 -0.462 0.000 1.196 185 I CB -1.183 36.712 38.000 -0.175 0.000 1.004 185 I HN 0.508 nan 8.210 nan 0.000 0.487 186 G N 1.072 108.956 108.800 -1.526 0.000 2.594 186 G HA2 0.324 4.284 3.960 0.000 0.000 0.243 186 G HA3 0.324 4.284 3.960 0.000 0.000 0.243 186 G C 0.665 175.167 174.900 -0.664 0.000 1.229 186 G CA -0.493 43.934 45.100 -1.121 0.000 0.843 186 G HN 0.335 nan 8.290 nan 0.000 0.578 187 I N 1.224 121.589 120.570 -0.343 0.000 2.339 187 I HA 0.074 4.245 4.170 0.000 0.000 0.245 187 I C 2.126 178.139 176.117 -0.173 0.000 1.096 187 I CA 0.761 61.930 61.300 -0.218 0.000 1.408 187 I CB -0.442 37.474 38.000 -0.140 0.000 1.092 187 I HN 0.527 nan 8.210 nan 0.000 0.423 188 G N 0.372 109.089 108.800 -0.138 0.000 2.563 188 G HA2 0.016 3.976 3.960 0.000 0.000 0.283 188 G HA3 0.016 3.976 3.960 0.000 0.000 0.283 188 G C 0.124 175.002 174.900 -0.037 0.000 1.309 188 G CA -0.338 44.706 45.100 -0.093 0.000 1.022 188 G HN 0.250 nan 8.290 nan 0.000 0.501 189 N N 0.046 118.707 118.700 -0.066 0.000 2.575 189 N HA 0.395 5.135 4.740 0.000 0.000 0.192 189 N C 0.214 175.674 175.510 -0.083 0.000 1.200 189 N CA 0.872 53.894 53.050 -0.047 0.000 0.897 189 N CB 0.400 38.791 38.487 -0.159 0.000 0.990 189 N HN 0.736 nan 8.380 nan 0.000 0.449 190 A N -0.939 121.883 122.820 0.003 0.000 2.549 190 A HA 0.425 4.746 4.320 0.000 0.000 0.291 190 A C -1.785 175.852 177.584 0.089 0.000 1.034 190 A CA -0.873 51.110 52.037 -0.090 0.000 0.655 190 A CB 0.284 19.142 19.000 -0.237 0.000 1.299 190 A HN 0.028 nan 8.150 nan 0.000 0.427 191 Y N 0.651 121.046 120.300 0.158 0.000 2.346 191 Y HA 0.534 5.084 4.550 0.000 0.000 0.330 191 Y C 1.226 177.232 175.900 0.178 0.000 1.178 191 Y CA 0.314 58.495 58.100 0.134 0.000 1.331 191 Y CB 1.483 39.952 38.460 0.014 0.000 1.253 191 Y HN 0.542 nan 8.280 nan 0.000 0.529 192 S N 2.626 118.528 115.700 0.337 0.000 2.442 192 S HA 0.272 4.742 4.470 0.000 0.000 0.297 192 S C 0.691 175.393 174.600 0.170 0.000 1.131 192 S CA -0.652 57.759 58.200 0.353 0.000 1.092 192 S CB 0.530 63.897 63.200 0.278 0.000 0.998 192 S HN 0.717 nan 8.310 nan 0.000 0.478 193 M N 3.935 123.573 119.600 0.063 0.000 2.501 193 M HA 0.442 4.922 4.480 0.000 0.000 0.261 193 M C -0.879 175.065 176.300 -0.593 0.000 1.129 193 M CA 0.979 56.111 55.300 -0.280 0.000 1.126 193 M CB 0.050 32.420 32.600 -0.384 0.000 1.359 193 M HN 0.605 nan 8.290 nan 0.000 0.471 194 F N -1.983 118.025 119.950 0.097 0.000 2.626 194 F HA 0.430 4.958 4.527 0.000 0.000 0.311 194 F C -1.222 174.682 175.800 0.173 0.000 1.088 194 F CA -1.122 56.923 58.000 0.075 0.000 0.949 194 F CB 1.717 40.721 39.000 0.006 0.000 1.322 194 F HN -0.236 nan 8.300 nan 0.000 0.461 195 Y N 1.884 122.272 120.300 0.147 0.000 2.379 195 Y HA 0.234 4.784 4.550 0.000 0.000 0.342 195 Y C -0.895 174.940 175.900 -0.108 0.000 1.126 195 Y CA -1.485 56.634 58.100 0.032 0.000 1.310 195 Y CB 0.615 39.069 38.460 -0.010 0.000 1.115 195 Y HN 0.539 nan 8.280 nan 0.000 0.505 196 D N 3.535 123.738 120.400 -0.329 0.000 2.671 196 D HA 0.447 5.087 4.640 0.000 0.000 0.228 196 D C 0.179 176.094 176.300 -0.641 0.000 1.102 196 D CA 0.980 54.769 54.000 -0.352 0.000 1.044 196 D CB -0.288 40.422 40.800 -0.149 0.000 1.113 196 D HN 0.794 nan 8.370 nan 0.000 0.480 197 G N 0.456 108.612 108.800 -1.074 0.000 2.663 197 G HA2 0.437 4.397 3.960 0.000 0.000 0.299 197 G HA3 0.437 4.397 3.960 0.000 0.000 0.299 197 G C -1.176 173.321 174.900 -0.672 0.000 1.372 197 G CA -0.804 43.638 45.100 -1.097 0.000 0.781 197 G HN 0.129 nan 8.290 nan 0.000 0.491 198 W N -1.433 119.923 121.300 0.093 0.000 2.869 198 W HA 0.573 5.233 4.660 0.000 0.000 0.345 198 W C 0.846 177.476 176.519 0.185 0.000 1.191 198 W CA -0.018 57.446 57.345 0.198 0.000 1.104 198 W CB 1.963 31.486 29.460 0.106 0.000 1.471 198 W HN 0.737 nan 8.180 nan 0.000 0.612 199 A N 0.818 123.842 122.820 0.341 0.000 1.887 199 A HA 0.114 4.434 4.320 0.000 0.000 0.212 199 A C 0.882 178.448 177.584 -0.031 0.000 1.198 199 A CA 0.600 52.714 52.037 0.129 0.000 0.628 199 A CB -0.153 18.911 19.000 0.106 0.000 0.847 199 A HN 0.512 nan 8.150 nan 0.000 0.449 200 R N -1.439 119.070 120.500 0.015 0.000 2.536 200 R HA 0.474 4.814 4.340 0.000 0.000 0.279 200 R C -0.535 175.693 176.300 -0.120 0.000 1.001 200 R CA -0.625 55.432 56.100 -0.071 0.000 1.027 200 R CB 0.313 30.641 30.300 0.047 0.000 1.096 200 R HN 0.234 nan 8.270 nan 0.000 0.502 201 F N 0.846 120.840 119.950 0.074 0.000 2.773 201 F HA -0.057 4.470 4.527 0.000 0.000 0.299 201 F C 1.027 176.813 175.800 -0.024 0.000 1.204 201 F CA 0.504 58.532 58.000 0.048 0.000 1.454 201 F CB -0.122 38.902 39.000 0.040 0.000 1.117 201 F HN 0.529 nan 8.300 nan 0.000 0.590 202 D N -0.526 119.911 120.400 0.061 0.000 2.788 202 D HA 0.052 4.692 4.640 0.000 0.000 0.289 202 D C 0.414 176.585 176.300 -0.215 0.000 1.340 202 D CA -0.271 53.699 54.000 -0.049 0.000 0.831 202 D CB -0.314 40.480 40.800 -0.009 0.000 1.103 202 D HN 0.177 nan 8.370 nan 0.000 0.476 203 K N -0.168 120.002 120.400 -0.382 0.000 2.850 203 K HA -0.297 4.023 4.320 0.000 0.000 0.254 203 K C 0.285 176.541 176.600 -0.573 0.000 0.991 203 K CA 0.863 56.586 56.287 -0.941 0.000 0.751 203 K CB -1.168 30.465 32.500 -1.444 0.000 1.215 203 K HN 0.443 nan 8.250 nan 0.000 0.473 204 Q N -0.290 119.384 119.800 -0.211 0.000 2.257 204 Q HA 0.415 4.755 4.340 0.000 0.000 0.255 204 Q C 0.700 176.725 176.000 0.042 0.000 0.920 204 Q CA 0.398 56.156 55.803 -0.075 0.000 0.927 204 Q CB 1.456 30.166 28.738 -0.047 0.000 1.229 204 Q HN 0.342 nan 8.270 nan 0.000 0.433 205 G N 1.801 110.658 108.800 0.096 0.000 2.501 205 G HA2 -0.213 3.747 3.960 0.000 0.000 0.213 205 G HA3 -0.213 3.747 3.960 0.000 0.000 0.213 205 G C -0.711 174.332 174.900 0.239 0.000 1.158 205 G CA -0.470 44.714 45.100 0.141 0.000 1.079 205 G HN 0.587 nan 8.290 nan 0.000 0.586 206 T N 1.240 115.924 114.554 0.218 0.000 2.902 206 T HA 0.432 4.782 4.350 0.000 0.000 0.301 206 T C -0.509 174.401 174.700 0.351 0.000 1.012 206 T CA 1.198 63.437 62.100 0.231 0.000 1.151 206 T CB 0.735 69.690 68.868 0.145 0.000 0.946 206 T HN 1.000 nan 8.240 nan 0.000 0.542 207 Y N 1.818 122.198 120.300 0.133 0.000 2.391 207 Y HA 0.607 5.158 4.550 0.000 0.000 0.341 207 Y C 0.149 176.029 175.900 -0.035 0.000 0.965 207 Y CA -0.036 58.031 58.100 -0.056 0.000 1.067 207 Y CB 1.250 39.657 38.460 -0.088 0.000 1.199 207 Y HN 1.052 nan 8.280 nan 0.000 0.450 208 G N 4.265 112.614 108.800 -0.751 0.000 2.371 208 G HA2 -0.131 3.830 3.960 0.000 0.000 0.663 208 G HA3 -0.131 3.830 3.960 0.000 0.000 0.663 208 G C 0.137 174.989 174.900 -0.080 0.000 1.311 208 G CA -0.373 44.418 45.100 -0.515 0.000 0.985 208 G HN 0.799 nan 8.290 nan 0.000 0.566 209 I N 1.127 121.691 120.570 -0.010 0.000 2.454 209 I HA -0.175 3.996 4.170 0.000 0.000 0.254 209 I C 2.938 179.052 176.117 -0.004 0.000 1.156 209 I CA 1.941 63.269 61.300 0.048 0.000 1.433 209 I CB -0.535 37.486 38.000 0.035 0.000 1.082 209 I HN 0.637 nan 8.210 nan 0.000 0.432 210 S N 0.152 115.846 115.700 -0.010 0.000 2.461 210 S HA -0.266 4.204 4.470 0.000 0.000 0.246 210 S C 1.988 176.575 174.600 -0.022 0.000 1.007 210 S CA 1.849 60.040 58.200 -0.015 0.000 0.976 210 S CB -1.217 61.983 63.200 0.000 0.000 0.763 210 S HN 0.704 nan 8.310 nan 0.000 0.508 211 T N 0.222 114.764 114.554 -0.020 0.000 3.009 211 T HA 0.219 4.570 4.350 0.000 0.000 0.258 211 T C 1.643 176.266 174.700 -0.129 0.000 1.063 211 T CA 0.339 62.412 62.100 -0.045 0.000 1.139 211 T CB -0.539 68.334 68.868 0.009 0.000 0.890 211 T HN 0.403 nan 8.240 nan 0.000 0.471 212 L N 1.040 122.152 121.223 -0.186 0.000 2.313 212 L HA 0.217 4.557 4.340 0.000 0.000 0.214 212 L C 1.132 177.939 176.870 -0.104 0.000 1.119 212 L CA 0.009 54.733 54.840 -0.194 0.000 0.809 212 L CB -0.636 41.295 42.059 -0.214 0.000 0.933 212 L HN 0.261 nan 8.230 nan 0.000 0.449 213 N N 0.617 119.268 118.700 -0.082 0.000 2.440 213 N HA 0.006 4.746 4.740 0.000 0.000 0.265 213 N C -0.395 175.071 175.510 -0.073 0.000 1.239 213 N CA 0.558 53.566 53.050 -0.071 0.000 0.909 213 N CB 0.465 38.913 38.487 -0.066 0.000 1.066 213 N HN -0.010 nan 8.380 nan 0.000 0.474 214 S N 3.750 119.407 115.700 -0.072 0.000 2.742 214 S HA 0.192 4.662 4.470 0.000 0.000 0.159 214 S C -0.736 173.831 174.600 -0.055 0.000 0.676 214 S CA -0.491 57.667 58.200 -0.071 0.000 0.897 214 S CB -0.826 62.335 63.200 -0.066 0.000 1.530 214 S HN 0.616 nan 8.310 nan 0.000 0.465 215 M N 2.670 122.237 119.600 -0.055 0.000 2.705 215 M HA 0.451 4.931 4.480 0.000 0.000 0.387 215 M C 0.645 176.982 176.300 0.061 0.000 1.204 215 M CA 0.747 56.050 55.300 0.006 0.000 0.905 215 M CB 1.174 33.775 32.600 0.001 0.000 1.394 215 M HN 0.914 nan 8.290 nan 0.000 0.515 216 G N 0.299 109.070 108.800 -0.048 0.000 2.829 216 G HA2 -0.167 3.793 3.960 0.000 0.000 0.628 216 G HA3 -0.167 3.793 3.960 0.000 0.000 0.628 216 G C -0.534 174.311 174.900 -0.092 0.000 1.412 216 G CA -0.578 44.448 45.100 -0.123 0.000 0.864 216 G HN 0.268 nan 8.290 nan 0.000 0.544 217 T N -0.309 114.186 114.554 -0.099 0.000 2.950 217 T HA 0.688 5.038 4.350 0.000 0.000 0.288 217 T C -0.541 174.279 174.700 0.200 0.000 1.035 217 T CA -0.602 61.510 62.100 0.019 0.000 1.028 217 T CB 2.052 70.987 68.868 0.112 0.000 1.109 217 T HN 0.833 nan 8.240 nan 0.000 0.514 218 L N 1.818 123.192 121.223 0.253 0.000 2.333 218 L HA 0.539 4.879 4.340 0.000 0.000 0.280 218 L C -1.702 175.346 176.870 0.297 0.000 1.004 218 L CA -0.728 54.348 54.840 0.392 0.000 0.820 218 L CB 0.862 43.214 42.059 0.487 0.000 1.247 218 L HN 0.590 nan 8.230 nan 0.000 0.416 219 Y N 4.626 125.038 120.300 0.187 0.000 2.352 219 Y HA 0.691 5.241 4.550 0.000 0.000 0.339 219 Y C -0.089 175.980 175.900 0.282 0.000 0.992 219 Y CA -0.730 57.516 58.100 0.242 0.000 1.100 219 Y CB 1.839 40.316 38.460 0.028 0.000 1.192 219 Y HN 0.480 nan 8.280 nan 0.000 0.458 220 M N 3.843 123.604 119.600 0.268 0.000 2.664 220 M HA 0.761 5.241 4.480 0.000 0.000 0.314 220 M C -0.932 175.150 176.300 -0.364 0.000 1.200 220 M CA -0.696 54.558 55.300 -0.077 0.000 0.916 220 M CB 2.503 34.947 32.600 -0.261 0.000 1.717 220 M HN 0.663 nan 8.290 nan 0.000 0.470 221 R N -1.037 119.106 120.500 -0.595 0.000 2.824 221 R HA 0.447 4.787 4.340 0.000 0.000 0.267 221 R C -1.820 174.341 176.300 -0.233 0.000 1.035 221 R CA -0.915 54.820 56.100 -0.609 0.000 0.887 221 R CB 0.538 30.408 30.300 -0.717 0.000 1.262 221 R HN 0.784 nan 8.270 nan 0.000 0.487 222 H N 0.419 119.490 119.070 0.002 0.000 2.652 222 H HA 0.201 4.757 4.556 0.000 0.000 0.349 222 H C 0.741 175.961 175.328 -0.179 0.000 1.099 222 H CA -0.416 55.578 56.048 -0.090 0.000 1.417 222 H CB 1.827 31.543 29.762 -0.076 0.000 1.457 222 H HN 0.345 nan 8.280 nan 0.000 0.568 223 V N 1.784 121.688 119.914 -0.016 0.000 2.426 223 V HA -0.094 4.027 4.120 0.000 0.000 0.242 223 V C 0.766 176.831 176.094 -0.048 0.000 1.036 223 V CA 0.915 63.193 62.300 -0.036 0.000 1.044 223 V CB -0.245 31.611 31.823 0.055 0.000 0.688 223 V HN 0.793 nan 8.190 nan 0.000 0.462 224 N N 0.643 119.302 118.700 -0.068 0.000 2.361 224 N HA 0.264 5.004 4.740 0.000 0.000 0.302 224 N C 0.813 176.226 175.510 -0.161 0.000 1.074 224 N CA 0.094 53.090 53.050 -0.090 0.000 0.850 224 N CB 1.877 40.318 38.487 -0.078 0.000 1.228 224 N HN 0.075 nan 8.380 nan 0.000 0.491 225 G N -0.306 108.400 108.800 -0.158 0.000 2.559 225 G HA2 0.200 4.160 3.960 0.000 0.000 0.216 225 G HA3 0.200 4.160 3.960 0.000 0.000 0.216 225 G C 1.038 175.786 174.900 -0.254 0.000 1.126 225 G CA 0.707 45.635 45.100 -0.287 0.000 0.778 225 G HN 1.164 nan 8.290 nan 0.000 0.543 226 G N -0.668 108.038 108.800 -0.157 0.000 4.026 226 G HA2 0.064 4.024 3.960 0.000 0.000 0.309 226 G HA3 0.064 4.024 3.960 0.000 0.000 0.309 226 G C 0.760 175.639 174.900 -0.035 0.000 1.411 226 G CA 0.636 45.666 45.100 -0.116 0.000 1.037 226 G HN 1.559 nan 8.290 nan 0.000 0.687 227 G N -0.594 108.211 108.800 0.009 0.000 3.015 227 G HA2 0.755 4.715 3.960 0.000 0.000 0.281 227 G HA3 0.755 4.715 3.960 0.000 0.000 0.281 227 G C -1.771 173.242 174.900 0.189 0.000 1.386 227 G CA 0.333 45.470 45.100 0.062 0.000 0.959 227 G HN 0.574 nan 8.290 nan 0.000 0.522 228 P HA 0.138 nan 4.420 nan 0.000 0.245 228 P C 0.991 178.289 177.300 -0.004 0.000 1.203 228 P CA 0.312 63.407 63.100 -0.008 0.000 0.792 228 P CB 0.485 32.145 31.700 -0.067 0.000 0.997 229 G N 3.047 111.878 108.800 0.052 0.000 2.442 229 G HA2 0.281 4.241 3.960 0.000 0.000 0.249 229 G HA3 0.281 4.241 3.960 0.000 0.000 0.249 229 G C -2.377 172.581 174.900 0.096 0.000 1.263 229 G CA -0.987 44.139 45.100 0.043 0.000 0.846 229 G HN 0.070 nan 8.290 nan 0.000 0.555 230 P HA 0.194 nan 4.420 nan 0.000 0.267 230 P C -0.477 176.854 177.300 0.051 0.000 1.209 230 P CA 0.368 63.522 63.100 0.091 0.000 0.763 230 P CB 1.037 32.772 31.700 0.057 0.000 0.816 231 I N 2.777 123.373 120.570 0.044 0.000 2.730 231 I HA 0.393 4.563 4.170 0.000 0.000 0.298 231 I C -0.478 175.658 176.117 0.031 0.000 1.089 231 I CA -1.291 60.011 61.300 0.005 0.000 1.041 231 I CB 2.817 40.779 38.000 -0.063 0.000 1.235 231 I HN 0.019 nan 8.210 nan 0.000 0.423 232 V N 3.509 123.427 119.914 0.007 0.000 2.447 232 V HA 0.344 4.464 4.120 0.000 0.000 0.292 232 V C -0.300 175.746 176.094 -0.080 0.000 1.021 232 V CA -0.424 61.861 62.300 -0.025 0.000 0.850 232 V CB 1.672 33.472 31.823 -0.038 0.000 1.005 232 V HN 0.753 nan 8.190 nan 0.000 0.426 233 S N 2.812 118.398 115.700 -0.189 0.000 2.608 233 S HA 0.748 5.218 4.470 0.000 0.000 0.291 233 S C 0.000 174.358 174.600 -0.404 0.000 1.146 233 S CA -0.532 57.523 58.200 -0.241 0.000 1.043 233 S CB 1.740 64.901 63.200 -0.065 0.000 1.037 233 S HN 0.767 nan 8.310 nan 0.000 0.520 234 T N 1.789 116.199 114.554 -0.241 0.000 2.848 234 T HA 0.484 4.834 4.350 0.000 0.000 0.285 234 T C -0.808 173.812 174.700 -0.134 0.000 0.995 234 T CA -0.500 61.474 62.100 -0.209 0.000 0.970 234 T CB 1.280 69.966 68.868 -0.304 0.000 0.976 234 T HN 0.312 nan 8.240 nan 0.000 0.441 235 V N 4.118 124.023 119.914 -0.016 0.000 2.398 235 V HA 0.486 4.606 4.120 0.000 0.000 0.286 235 V C 0.081 176.178 176.094 0.004 0.000 1.026 235 V CA -0.866 61.449 62.300 0.025 0.000 0.868 235 V CB 1.356 33.262 31.823 0.139 0.000 0.982 235 V HN 0.703 nan 8.190 nan 0.000 0.443 236 R N 5.126 125.614 120.500 -0.020 0.000 2.338 236 R HA 0.615 4.955 4.340 0.000 0.000 0.317 236 R C -0.890 175.301 176.300 -0.182 0.000 0.968 236 R CA -0.602 55.419 56.100 -0.131 0.000 0.849 236 R CB 1.424 31.653 30.300 -0.118 0.000 1.128 236 R HN 0.522 nan 8.270 nan 0.000 0.448 237 I N 3.444 123.766 120.570 -0.414 0.000 2.353 237 I HA 0.271 4.441 4.170 0.000 0.000 0.293 237 I C -0.461 175.160 176.117 -0.827 0.000 0.992 237 I CA -0.725 60.292 61.300 -0.473 0.000 1.268 237 I CB 0.653 38.406 38.000 -0.413 0.000 1.387 237 I HN 0.545 nan 8.210 nan 0.000 0.478 238 Y N 5.178 125.243 120.300 -0.391 0.000 2.338 238 Y HA 0.503 5.054 4.550 0.000 0.000 0.333 238 Y C -0.170 175.675 175.900 -0.092 0.000 0.968 238 Y CA -0.613 57.325 58.100 -0.271 0.000 1.123 238 Y CB 1.660 40.006 38.460 -0.191 0.000 1.165 238 Y HN 0.288 nan 8.280 nan 0.000 0.452 239 F N 2.356 122.292 119.950 -0.023 0.000 2.380 239 F HA 0.575 5.102 4.527 0.000 0.000 0.321 239 F C 0.133 175.901 175.800 -0.053 0.000 1.103 239 F CA -1.879 56.096 58.000 -0.043 0.000 1.067 239 F CB 1.613 40.589 39.000 -0.039 0.000 1.265 239 F HN 0.279 nan 8.300 nan 0.000 0.517 240 K N 2.639 123.109 120.400 0.117 0.000 2.745 240 K HA 0.294 4.614 4.320 0.000 0.000 0.293 240 K C -3.152 173.395 176.600 -0.088 0.000 1.271 240 K CA -1.326 54.953 56.287 -0.015 0.000 1.060 240 K CB 1.241 33.738 32.500 -0.005 0.000 1.394 240 K HN 0.153 nan 8.250 nan 0.000 0.537 241 P HA -0.021 nan 4.420 nan 0.000 0.265 241 P C -1.109 176.114 177.300 -0.128 0.000 1.187 241 P CA 0.317 63.203 63.100 -0.357 0.000 0.766 241 P CB 0.557 31.728 31.700 -0.882 0.000 0.820 242 K N 1.465 121.901 120.400 0.060 0.000 2.482 242 K HA 0.381 4.702 4.320 0.000 0.000 0.257 242 K C -0.767 176.020 176.600 0.312 0.000 0.969 242 K CA -0.960 55.412 56.287 0.143 0.000 0.842 242 K CB 1.312 34.004 32.500 0.321 0.000 1.359 242 K HN 0.440 nan 8.250 nan 0.000 0.441 243 H N -1.252 117.826 119.070 0.014 0.000 2.499 243 H HA -0.132 4.424 4.556 0.000 0.000 0.321 243 H C -0.573 174.771 175.328 0.028 0.000 1.026 243 H CA -0.003 56.055 56.048 0.017 0.000 1.077 243 H CB -1.859 27.923 29.762 0.034 0.000 1.612 243 H HN 0.148 nan 8.280 nan 0.000 0.374 244 V N 1.560 121.512 119.914 0.064 0.000 2.785 244 V HA 0.392 4.512 4.120 0.000 0.000 0.300 244 V C 0.738 176.773 176.094 -0.098 0.000 1.062 244 V CA -0.427 61.886 62.300 0.023 0.000 1.029 244 V CB 1.967 33.744 31.823 -0.076 0.000 1.024 244 V HN 0.385 nan 8.190 nan 0.000 0.477 245 K N 2.364 122.658 120.400 -0.177 0.000 2.535 245 K HA 0.576 4.896 4.320 0.000 0.000 0.250 245 K C -0.847 175.343 176.600 -0.684 0.000 0.948 245 K CA -0.420 55.568 56.287 -0.498 0.000 0.796 245 K CB 2.433 34.642 32.500 -0.485 0.000 1.216 245 K HN 0.953 nan 8.250 nan 0.000 0.432 246 T N -1.106 112.927 114.554 -0.867 0.000 2.893 246 T HA 0.666 5.016 4.350 0.000 0.000 0.293 246 T C -0.682 173.728 174.700 -0.484 0.000 1.027 246 T CA -0.854 60.916 62.100 -0.550 0.000 0.988 246 T CB 1.425 69.943 68.868 -0.583 0.000 1.043 246 T HN 0.419 nan 8.240 nan 0.000 0.461 247 W N 0.647 122.085 121.300 0.228 0.000 2.915 247 W HA 0.521 5.181 4.660 0.000 0.000 0.337 247 W C -0.708 175.952 176.519 0.233 0.000 1.102 247 W CA -1.148 56.340 57.345 0.237 0.000 1.224 247 W CB 1.788 31.408 29.460 0.266 0.000 1.416 247 W HN 0.795 nan 8.180 nan 0.000 0.503 248 V N 1.117 121.262 119.914 0.385 0.000 4.438 248 V HA -0.246 3.874 4.120 0.000 0.000 0.425 248 V C -2.341 173.835 176.094 0.136 0.000 0.682 248 V CA -0.570 61.861 62.300 0.217 0.000 1.725 248 V CB -1.192 30.730 31.823 0.166 0.000 2.088 248 V HN 0.306 nan 8.190 nan 0.000 0.484 249 P HA 0.542 nan 4.420 nan 0.000 0.272 249 P C -0.017 177.236 177.300 -0.080 0.000 1.223 249 P CA -0.069 62.981 63.100 -0.084 0.000 0.784 249 P CB 0.716 32.356 31.700 -0.100 0.000 0.923 250 R N 1.994 122.415 120.500 -0.132 0.000 2.836 250 R HA 0.554 4.894 4.340 0.000 0.000 0.269 250 R C -2.644 173.588 176.300 -0.113 0.000 1.010 250 R CA -2.111 53.936 56.100 -0.087 0.000 0.930 250 R CB 0.332 30.627 30.300 -0.009 0.000 1.218 250 R HN 0.255 nan 8.270 nan 0.000 0.473 251 P HA 0.164 nan 4.420 nan 0.000 0.271 251 P C -2.352 174.892 177.300 -0.093 0.000 1.226 251 P CA -1.009 62.027 63.100 -0.107 0.000 0.765 251 P CB 0.069 31.700 31.700 -0.114 0.000 0.835 252 P HA 0.015 nan 4.420 nan 0.000 0.269 252 P C 0.159 177.418 177.300 -0.069 0.000 1.211 252 P CA 0.016 63.083 63.100 -0.055 0.000 0.781 252 P CB 0.457 32.125 31.700 -0.053 0.000 0.877 253 R N 2.116 122.586 120.500 -0.050 0.000 2.446 253 R HA -0.012 4.329 4.340 0.000 0.000 0.314 253 R C 0.935 177.132 176.300 -0.171 0.000 1.003 253 R CA 0.113 56.125 56.100 -0.146 0.000 1.018 253 R CB -0.233 29.941 30.300 -0.210 0.000 0.945 253 R HN 0.440 nan 8.270 nan 0.000 0.419 254 L N 4.626 125.728 121.223 -0.202 0.000 2.121 254 L HA 0.088 4.428 4.340 0.000 0.000 0.200 254 L C 0.289 177.061 176.870 -0.165 0.000 1.077 254 L CA 1.293 56.035 54.840 -0.163 0.000 0.766 254 L CB -0.094 41.871 42.059 -0.158 0.000 0.931 254 L HN 0.504 nan 8.230 nan 0.000 0.452 255 C N 1.360 120.531 119.300 -0.214 0.000 2.604 255 C HA 0.301 4.761 4.460 0.000 0.000 0.396 255 C C 0.683 175.562 174.990 -0.184 0.000 1.282 255 C CA -1.116 57.818 59.018 -0.140 0.000 2.292 255 C CB 0.085 27.776 27.740 -0.081 0.000 2.633 255 C HN 0.415 nan 8.230 nan 0.000 0.620 256 Q N 0.164 119.912 119.800 -0.087 0.000 2.454 256 Q HA 0.191 4.531 4.340 0.000 0.000 0.247 256 Q C -0.650 175.299 176.000 -0.085 0.000 1.028 256 Q CA 0.392 56.147 55.803 -0.081 0.000 0.910 256 Q CB 0.269 29.016 28.738 0.015 0.000 1.276 256 Q HN 0.690 nan 8.270 nan 0.000 0.489 257 Y N 0.633 120.975 120.300 0.069 0.000 2.336 257 Y HA 0.039 4.589 4.550 0.000 0.000 0.331 257 Y C 1.453 177.401 175.900 0.080 0.000 1.211 257 Y CA 0.162 58.311 58.100 0.083 0.000 1.346 257 Y CB 0.800 39.300 38.460 0.068 0.000 1.271 257 Y HN 0.369 nan 8.280 nan 0.000 0.538 258 K N 0.779 121.343 120.400 0.274 0.000 2.511 258 K HA 0.225 4.545 4.320 0.000 0.000 0.206 258 K C -0.318 176.365 176.600 0.139 0.000 1.333 258 K CA 0.450 56.838 56.287 0.168 0.000 0.957 258 K CB 0.747 33.325 32.500 0.131 0.000 1.172 258 K HN 0.461 nan 8.250 nan 0.000 0.547 259 K N -0.432 120.064 120.400 0.160 0.000 2.477 259 K HA 0.487 4.807 4.320 0.000 0.000 0.255 259 K C 0.092 176.746 176.600 0.089 0.000 0.952 259 K CA -0.302 56.050 56.287 0.108 0.000 0.826 259 K CB 2.028 34.586 32.500 0.097 0.000 1.331 259 K HN -0.122 nan 8.250 nan 0.000 0.437 260 A N 0.628 123.476 122.820 0.047 0.000 2.081 260 A HA 0.107 4.427 4.320 0.000 0.000 0.214 260 A C 1.416 179.009 177.584 0.016 0.000 1.158 260 A CA 1.527 53.570 52.037 0.010 0.000 0.724 260 A CB -0.161 18.844 19.000 0.008 0.000 0.826 260 A HN 0.699 nan 8.150 nan 0.000 0.463 261 G N -0.134 108.687 108.800 0.034 0.000 3.088 261 G HA2 0.346 4.306 3.960 0.000 0.000 0.217 261 G HA3 0.346 4.306 3.960 0.000 0.000 0.217 261 G C 0.103 175.029 174.900 0.042 0.000 1.159 261 G CA 0.440 45.557 45.100 0.028 0.000 0.760 261 G HN 0.737 nan 8.290 nan 0.000 0.550 262 N N -2.568 116.177 118.700 0.075 0.000 3.179 262 N HA 0.162 4.902 4.740 0.000 0.000 0.250 262 N C 0.188 175.799 175.510 0.168 0.000 1.507 262 N CA -0.623 52.483 53.050 0.092 0.000 0.883 262 N CB 0.986 39.522 38.487 0.082 0.000 1.435 262 N HN -0.221 nan 8.380 nan 0.000 0.532 263 V N -0.521 119.502 119.914 0.181 0.000 3.306 263 V HA 0.066 4.187 4.120 0.000 0.000 0.264 263 V C 0.079 176.369 176.094 0.327 0.000 1.149 263 V CA 0.220 62.673 62.300 0.255 0.000 1.143 263 V CB -1.783 30.157 31.823 0.195 0.000 0.767 263 V HN 0.621 nan 8.190 nan 0.000 0.476 264 N N 2.091 120.940 118.700 0.248 0.000 2.073 264 N HA 0.039 4.779 4.740 0.000 0.000 0.276 264 N C -0.620 175.060 175.510 0.284 0.000 1.253 264 N CA 0.886 54.051 53.050 0.192 0.000 0.815 264 N CB -0.099 38.443 38.487 0.092 0.000 1.051 264 N HN 0.522 nan 8.380 nan 0.000 0.477 265 F N -0.297 119.675 119.950 0.036 0.000 2.741 265 F HA 0.609 5.137 4.527 0.000 0.000 0.313 265 F C -1.416 174.389 175.800 0.008 0.000 1.153 265 F CA -1.373 56.635 58.000 0.012 0.000 0.931 265 F CB 1.058 40.046 39.000 -0.020 0.000 1.335 265 F HN 0.230 nan 8.300 nan 0.000 0.460 266 I N 2.834 123.460 120.570 0.092 0.000 2.406 266 I HA 0.544 4.714 4.170 0.000 0.000 0.290 266 I C -2.766 173.468 176.117 0.196 0.000 0.999 266 I CA -2.810 58.489 61.300 -0.001 0.000 1.124 266 I CB 1.649 39.659 38.000 0.016 0.000 1.289 266 I HN 0.450 nan 8.210 nan 0.000 0.441 267 P HA 0.022 nan 4.420 nan 0.000 0.261 267 P C -1.062 176.317 177.300 0.132 0.000 1.165 267 P CA 0.723 63.957 63.100 0.223 0.000 0.759 267 P CB 0.319 32.090 31.700 0.119 0.000 0.772 268 T N 1.948 116.565 114.554 0.105 0.000 2.893 268 T HA 0.340 4.690 4.350 0.000 0.000 0.291 268 T C -0.089 174.620 174.700 0.015 0.000 1.028 268 T CA -0.629 61.497 62.100 0.042 0.000 0.995 268 T CB 1.084 69.962 68.868 0.016 0.000 1.051 268 T HN 0.105 nan 8.240 nan 0.000 0.470 269 S N 1.244 116.948 115.700 0.007 0.000 2.573 269 S HA 0.068 4.538 4.470 0.000 0.000 0.277 269 S C 1.785 176.376 174.600 -0.015 0.000 1.346 269 S CA -0.692 57.507 58.200 -0.002 0.000 1.034 269 S CB 0.692 63.891 63.200 -0.001 0.000 0.879 269 S HN 0.533 nan 8.310 nan 0.000 0.528 270 V N 1.614 121.517 119.914 -0.018 0.000 2.626 270 V HA -0.027 4.093 4.120 0.000 0.000 0.252 270 V C 1.203 177.281 176.094 -0.028 0.000 1.067 270 V CA 1.697 63.980 62.300 -0.028 0.000 1.081 270 V CB -1.619 30.188 31.823 -0.027 0.000 0.686 270 V HN 1.083 nan 8.190 nan 0.000 0.468 271 T N -3.888 110.654 114.554 -0.020 0.000 2.661 271 T HA 0.366 4.716 4.350 0.000 0.000 0.305 271 T C -1.058 173.635 174.700 -0.012 0.000 1.535 271 T CA -0.821 61.268 62.100 -0.018 0.000 1.000 271 T CB 2.293 71.151 68.868 -0.018 0.000 1.811 271 T HN 0.123 nan 8.240 nan 0.000 0.471 272 E N -0.510 119.684 120.200 -0.011 0.000 2.248 272 E HA 0.580 4.930 4.350 0.000 0.000 0.272 272 E C 0.173 176.769 176.600 -0.007 0.000 1.008 272 E CA -0.801 55.595 56.400 -0.007 0.000 0.856 272 E CB 1.282 30.979 29.700 -0.006 0.000 1.120 272 E HN 0.841 nan 8.360 nan 0.000 0.397 273 G N 1.173 109.970 108.800 -0.005 0.000 2.477 273 G HA2 0.476 4.437 3.960 0.000 0.000 0.304 273 G HA3 0.476 4.437 3.960 0.000 0.000 0.304 273 G C -0.661 174.237 174.900 -0.004 0.000 1.175 273 G CA -0.488 44.609 45.100 -0.005 0.000 0.907 273 G HN 0.528 nan 8.290 nan 0.000 0.509 274 R N -0.971 119.527 120.500 -0.004 0.000 2.930 274 R HA 0.612 4.952 4.340 0.000 0.000 0.257 274 R C 0.667 176.965 176.300 -0.003 0.000 1.107 274 R CA -0.612 55.485 56.100 -0.004 0.000 0.999 274 R CB 0.514 30.811 30.300 -0.004 0.000 1.209 274 R HN 0.327 nan 8.270 nan 0.000 0.486 275 T N -0.294 114.259 114.554 -0.003 0.000 2.668 275 T HA -0.057 4.293 4.350 0.000 0.000 0.262 275 T C 0.100 174.799 174.700 -0.003 0.000 1.045 275 T CA 1.261 63.360 62.100 -0.002 0.000 1.152 275 T CB -0.269 68.598 68.868 -0.002 0.000 0.864 275 T HN 0.564 nan 8.240 nan 0.000 0.419 276 D N -0.401 119.997 120.400 -0.003 0.000 2.467 276 D HA 0.340 4.981 4.640 0.000 0.000 0.245 276 D C 0.534 176.832 176.300 -0.004 0.000 1.038 276 D CA -0.731 53.267 54.000 -0.003 0.000 1.038 276 D CB 1.987 42.785 40.800 -0.003 0.000 1.278 276 D HN 0.042 nan 8.370 nan 0.000 0.564 277 I N -0.060 120.508 120.570 -0.004 0.000 3.646 277 I HA -0.116 4.054 4.170 0.000 0.000 0.301 277 I C 1.078 177.192 176.117 -0.004 0.000 1.276 277 I CA 0.939 62.236 61.300 -0.004 0.000 1.254 277 I CB 0.183 38.180 38.000 -0.004 0.000 1.020 277 I HN 0.212 nan 8.210 nan 0.000 0.473 278 T N -0.709 113.843 114.554 -0.004 0.000 3.004 278 T HA 0.141 4.491 4.350 0.000 0.000 0.266 278 T C 0.580 175.278 174.700 -0.003 0.000 0.986 278 T CA 0.003 62.101 62.100 -0.003 0.000 0.902 278 T CB -0.055 68.812 68.868 -0.003 0.000 1.118 278 T HN 0.195 nan 8.240 nan 0.000 0.522 279 T N 3.941 118.493 114.554 -0.003 0.000 2.793 279 T HA 0.093 4.443 4.350 0.000 0.000 0.289 279 T C 1.246 175.944 174.700 -0.004 0.000 0.956 279 T CA -0.090 62.008 62.100 -0.003 0.000 1.177 279 T CB 0.600 69.466 68.868 -0.003 0.000 0.897 279 T HN 0.105 nan 8.240 nan 0.000 0.533 280 M N 2.297 121.895 119.600 -0.003 0.000 2.447 280 M HA 0.028 4.508 4.480 0.000 0.000 0.264 280 M C 1.473 177.771 176.300 -0.003 0.000 1.095 280 M CA 0.810 56.108 55.300 -0.003 0.000 1.125 280 M CB -0.473 32.126 32.600 -0.003 0.000 1.389 280 M HN 0.416 nan 8.290 nan 0.000 0.459 281 K N 1.119 121.517 120.400 -0.003 0.000 3.277 281 K HA 0.099 4.420 4.320 0.000 0.000 0.291 281 K C -0.240 176.358 176.600 -0.003 0.000 0.994 281 K CA 0.050 56.336 56.287 -0.003 0.000 1.147 281 K CB -1.895 30.604 32.500 -0.002 0.000 1.185 281 K HN 0.101 nan 8.250 nan 0.000 0.422 282 T N 2.989 117.540 114.554 -0.004 0.000 2.294 282 T HA -0.136 4.214 4.350 0.000 0.000 0.201 282 T C -0.008 174.690 174.700 -0.004 0.000 1.146 282 T CA 1.249 63.347 62.100 -0.004 0.000 2.461 282 T CB -0.888 67.977 68.868 -0.005 0.000 0.998 282 T HN 0.650 nan 8.240 nan 0.000 0.396 283 T N 0.000 114.552 114.554 -0.004 0.000 3.816 283 T HA 0.000 4.350 4.350 0.000 0.000 0.228 283 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 283 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 283 T HN 0.000 nan 8.240 nan 0.000 0.658