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 1ykf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLSIG KVGWIEKEKP APGPFDAIVR PLAVAPCTSD IHTVFEGAIG DATA SEQUENCE ERHNMILGHE AVGEVVEVGS EVKDFKPGDR VVVPAITPDW RTSEVQRGYH DATA SEQUENCE QHSGGMLAGW KFSNVKDGVF GEFFHVNDAD MNLAHLPKEI PLEAAVMIPD DATA SEQUENCE MMTTGFHGAE LADIELGATV AVLGIGPVGL MAVAGAKLRG AGRIIAVGSR DATA SEQUENCE PVCVDAAKYY GATDIVNYKD GPIESQIMNL TEGKGVDAAI IAGGNADIMA DATA SEQUENCE TAVKIVKPGG TIANVNYFGE GEVLPVPRLE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RMERLIDLVF YKRVDPSKLV THVFRGFDNI EKAFMLMKDK PKDLIKPVVI DATA SEQUENCE LA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.388 176.300 0.147 0.000 1.140 1 M CA 0.000 55.389 55.300 0.149 0.000 0.988 1 M CB 0.000 32.733 32.600 0.222 0.000 1.302 2 K N 1.969 122.451 120.400 0.136 0.000 2.156 2 K HA 0.922 5.243 4.320 0.002 0.000 0.254 2 K C -0.733 176.131 176.600 0.439 0.000 0.950 2 K CA -0.317 56.107 56.287 0.230 0.000 0.849 2 K CB 2.104 34.675 32.500 0.119 0.000 1.100 2 K HN 0.836 nan 8.250 nan 0.000 0.434 3 G N 2.019 111.166 108.800 0.577 0.000 2.667 3 G HA2 0.310 4.271 3.960 0.002 0.000 0.294 3 G HA3 0.310 4.271 3.960 0.002 0.000 0.294 3 G C -2.165 172.996 174.900 0.435 0.000 1.467 3 G CA -0.763 44.694 45.100 0.595 0.000 0.852 3 G HN 0.446 nan 8.290 nan 0.000 0.521 4 F N 1.882 121.780 119.950 -0.087 0.000 2.424 4 F HA 0.727 5.255 4.527 0.002 0.000 0.356 4 F C 0.441 176.064 175.800 -0.295 0.000 1.110 4 F CA -0.058 57.565 58.000 -0.628 0.000 1.161 4 F CB 1.067 39.427 39.000 -1.065 0.000 1.115 4 F HN 0.748 nan 8.300 nan 0.000 0.507 5 A N 6.584 128.970 122.820 -0.723 0.000 2.530 5 A HA 0.665 4.986 4.320 0.002 0.000 0.288 5 A C -1.308 175.919 177.584 -0.596 0.000 1.172 5 A CA -0.999 50.743 52.037 -0.491 0.000 0.733 5 A CB 1.540 20.412 19.000 -0.212 0.000 1.320 5 A HN 0.768 nan 8.150 nan 0.000 0.419 6 M N 2.117 121.498 119.600 -0.366 0.000 2.063 6 M HA 0.348 4.829 4.480 0.002 0.000 0.348 6 M C -0.581 175.604 176.300 -0.191 0.000 1.180 6 M CA -0.420 54.695 55.300 -0.309 0.000 1.059 6 M CB 0.186 32.651 32.600 -0.226 0.000 1.544 6 M HN 0.711 nan 8.290 nan 0.000 0.447 7 L N 2.615 123.734 121.223 -0.173 0.000 2.072 7 L HA 0.121 4.462 4.340 0.002 0.000 0.205 7 L C 1.068 177.972 176.870 0.057 0.000 1.079 7 L CA 0.393 55.197 54.840 -0.060 0.000 0.752 7 L CB -0.326 41.690 42.059 -0.072 0.000 0.906 7 L HN 0.762 nan 8.230 nan 0.000 0.436 8 S N -1.248 114.446 115.700 -0.010 0.000 2.615 8 S HA 0.338 4.809 4.470 0.002 0.000 0.268 8 S C -1.185 173.367 174.600 -0.081 0.000 1.146 8 S CA -0.968 57.245 58.200 0.022 0.000 0.818 8 S CB 1.056 64.330 63.200 0.124 0.000 1.111 8 S HN 0.160 nan 8.310 nan 0.000 0.465 9 I N 2.051 122.572 120.570 -0.082 0.000 2.741 9 I HA 0.438 4.609 4.170 0.002 0.000 0.288 9 I C 1.244 177.309 176.117 -0.086 0.000 1.192 9 I CA 1.714 62.958 61.300 -0.093 0.000 1.426 9 I CB -0.826 37.146 38.000 -0.047 0.000 1.367 9 I HN 1.295 nan 8.210 nan 0.000 0.563 10 G N 5.699 114.387 108.800 -0.187 0.000 2.241 10 G HA2 -0.258 3.703 3.960 0.002 0.000 0.244 10 G HA3 -0.258 3.703 3.960 0.002 0.000 0.244 10 G C 0.314 175.126 174.900 -0.146 0.000 0.998 10 G CA 0.179 45.203 45.100 -0.125 0.000 0.621 10 G HN 0.727 nan 8.290 nan 0.000 0.519 11 K N 0.469 120.771 120.400 -0.163 0.000 2.323 11 K HA 0.662 4.983 4.320 0.002 0.000 0.259 11 K C -0.387 176.089 176.600 -0.207 0.000 0.947 11 K CA -0.659 55.558 56.287 -0.116 0.000 0.819 11 K CB 2.954 35.423 32.500 -0.051 0.000 1.109 11 K HN 0.128 nan 8.250 nan 0.000 0.429 12 V N 0.686 120.475 119.914 -0.208 0.000 2.960 12 V HA 0.890 5.011 4.120 0.002 0.000 0.315 12 V C 0.252 176.127 176.094 -0.365 0.000 1.087 12 V CA -0.804 61.258 62.300 -0.396 0.000 0.982 12 V CB 1.938 33.494 31.823 -0.444 0.000 1.039 12 V HN 0.994 nan 8.190 nan 0.000 0.437 13 G N -0.206 108.209 108.800 -0.642 0.000 2.338 13 G HA2 0.401 4.362 3.960 0.002 0.000 0.295 13 G HA3 0.401 4.362 3.960 0.002 0.000 0.295 13 G C -2.342 172.309 174.900 -0.415 0.000 1.461 13 G CA -0.902 43.977 45.100 -0.368 0.000 0.817 13 G HN 0.553 nan 8.290 nan 0.000 0.556 14 W N 0.478 121.786 121.300 0.013 0.000 2.272 14 W HA 0.633 5.294 4.660 0.002 0.000 0.318 14 W C 0.993 177.534 176.519 0.038 0.000 1.255 14 W CA -0.227 57.175 57.345 0.095 0.000 1.200 14 W CB 1.026 30.590 29.460 0.172 0.000 1.170 14 W HN 0.580 nan 8.180 nan 0.000 0.549 15 I N -0.862 119.881 120.570 0.288 0.000 3.294 15 I HA 0.744 4.915 4.170 0.002 0.000 0.311 15 I C -1.055 175.177 176.117 0.191 0.000 1.111 15 I CA -1.498 59.906 61.300 0.174 0.000 0.976 15 I CB 2.260 40.309 38.000 0.081 0.000 1.260 15 I HN 0.200 nan 8.210 nan 0.000 0.474 16 E N 1.573 121.850 120.200 0.127 0.000 2.224 16 E HA 0.569 4.920 4.350 0.002 0.000 0.265 16 E C -1.510 175.146 176.600 0.093 0.000 0.878 16 E CA -0.469 55.998 56.400 0.112 0.000 0.759 16 E CB 1.703 31.451 29.700 0.081 0.000 1.164 16 E HN 0.615 nan 8.360 nan 0.000 0.414 17 K N 2.165 122.628 120.400 0.105 0.000 2.439 17 K HA 0.405 4.727 4.320 0.002 0.000 0.260 17 K C -0.841 175.812 176.600 0.089 0.000 1.032 17 K CA -0.989 55.352 56.287 0.090 0.000 0.882 17 K CB 1.716 34.277 32.500 0.102 0.000 1.420 17 K HN 0.466 nan 8.250 nan 0.000 0.455 18 E N 1.704 121.946 120.200 0.070 0.000 2.301 18 E HA 0.080 4.431 4.350 0.002 0.000 0.275 18 E C -0.730 175.913 176.600 0.072 0.000 1.030 18 E CA -0.370 56.064 56.400 0.058 0.000 0.852 18 E CB 1.365 31.085 29.700 0.033 0.000 1.060 18 E HN 0.207 nan 8.360 nan 0.000 0.401 19 K N 4.297 124.731 120.400 0.057 0.000 2.416 19 K HA 0.100 4.421 4.320 0.002 0.000 0.283 19 K C -1.981 174.627 176.600 0.013 0.000 1.037 19 K CA -1.225 55.087 56.287 0.041 0.000 0.995 19 K CB 0.350 32.814 32.500 -0.059 0.000 0.938 19 K HN 0.272 nan 8.250 nan 0.000 0.475 20 P HA 0.146 nan 4.420 nan 0.000 0.274 20 P C -1.403 175.912 177.300 0.024 0.000 1.231 20 P CA -0.544 62.582 63.100 0.042 0.000 0.790 20 P CB 1.348 33.113 31.700 0.108 0.000 0.951 21 A N 3.025 125.860 122.820 0.025 0.000 2.340 21 A HA 0.733 5.054 4.320 0.002 0.000 0.331 21 A C -2.399 175.253 177.584 0.113 0.000 1.140 21 A CA -1.603 50.452 52.037 0.029 0.000 0.801 21 A CB 0.713 19.712 19.000 -0.003 0.000 1.234 21 A HN 0.460 nan 8.150 nan 0.000 0.469 22 P HA 0.426 nan 4.420 nan 0.000 0.284 22 P C 0.209 177.578 177.300 0.116 0.000 1.258 22 P CA 0.022 63.227 63.100 0.176 0.000 0.824 22 P CB 1.599 33.334 31.700 0.058 0.000 1.038 23 G N 1.901 110.798 108.800 0.162 0.000 2.557 23 G HA2 0.311 4.272 3.960 0.002 0.000 0.292 23 G HA3 0.311 4.272 3.960 0.002 0.000 0.292 23 G C -1.472 173.421 174.900 -0.011 0.000 1.237 23 G CA -1.296 43.853 45.100 0.081 0.000 0.978 23 G HN 0.317 nan 8.290 nan 0.000 0.498 24 P HA -0.079 nan 4.420 nan 0.000 0.221 24 P C 0.555 177.557 177.300 -0.497 0.000 1.145 24 P CA 1.276 64.144 63.100 -0.385 0.000 0.795 24 P CB 0.068 31.403 31.700 -0.608 0.000 0.775 25 F N -0.922 119.055 119.950 0.044 0.000 2.682 25 F HA 0.244 4.773 4.527 0.002 0.000 0.308 25 F C 0.962 176.778 175.800 0.027 0.000 1.093 25 F CA -0.450 57.575 58.000 0.042 0.000 1.244 25 F CB -0.111 38.919 39.000 0.050 0.000 1.052 25 F HN -0.205 nan 8.300 nan 0.000 0.573 26 D N 0.344 120.824 120.400 0.134 0.000 2.478 26 D HA 0.711 5.352 4.640 0.002 0.000 0.263 26 D C -0.215 176.053 176.300 -0.053 0.000 1.153 26 D CA -0.339 53.669 54.000 0.014 0.000 1.038 26 D CB 1.581 42.389 40.800 0.013 0.000 1.120 26 D HN 0.016 nan 8.370 nan 0.000 0.564 27 A N 0.028 122.744 122.820 -0.174 0.000 2.594 27 A HA 0.563 4.884 4.320 0.002 0.000 0.295 27 A C -1.563 175.915 177.584 -0.177 0.000 1.071 27 A CA -0.633 51.325 52.037 -0.132 0.000 0.685 27 A CB 1.318 20.249 19.000 -0.116 0.000 1.285 27 A HN 0.341 nan 8.150 nan 0.000 0.405 28 I N 1.897 122.397 120.570 -0.118 0.000 2.378 28 I HA 0.539 4.710 4.170 0.002 0.000 0.291 28 I C -0.442 175.575 176.117 -0.168 0.000 0.992 28 I CA -0.572 60.657 61.300 -0.118 0.000 1.154 28 I CB 1.075 39.020 38.000 -0.091 0.000 1.315 28 I HN 0.343 nan 8.210 nan 0.000 0.448 29 V N 6.846 126.537 119.914 -0.372 0.000 2.769 29 V HA 0.578 4.699 4.120 0.002 0.000 0.312 29 V C -0.044 175.737 176.094 -0.521 0.000 1.061 29 V CA -0.987 61.029 62.300 -0.473 0.000 0.931 29 V CB 2.590 34.021 31.823 -0.655 0.000 1.010 29 V HN 0.814 nan 8.190 nan 0.000 0.433 30 R N 2.736 123.139 120.500 -0.162 0.000 2.514 30 R HA 0.673 5.014 4.340 0.002 0.000 0.301 30 R C -3.038 173.290 176.300 0.048 0.000 0.962 30 R CA -2.005 54.044 56.100 -0.086 0.000 0.882 30 R CB 1.537 31.771 30.300 -0.110 0.000 1.143 30 R HN 0.355 nan 8.270 nan 0.000 0.452 31 P HA 0.048 nan 4.420 nan 0.000 0.271 31 P C -0.126 177.273 177.300 0.164 0.000 1.226 31 P CA -0.150 63.121 63.100 0.285 0.000 0.765 31 P CB 0.769 32.664 31.700 0.324 0.000 0.835 32 L N 1.949 123.257 121.223 0.141 0.000 2.470 32 L HA 0.403 4.745 4.340 0.002 0.000 0.219 32 L C 0.784 177.710 176.870 0.094 0.000 1.071 32 L CA 0.401 55.303 54.840 0.102 0.000 0.850 32 L CB 0.154 42.266 42.059 0.088 0.000 1.040 32 L HN 0.382 nan 8.230 nan 0.000 0.475 33 A N 0.089 122.968 122.820 0.098 0.000 2.540 33 A HA 0.598 4.919 4.320 0.002 0.000 0.297 33 A C -0.992 176.639 177.584 0.079 0.000 1.056 33 A CA -0.456 51.628 52.037 0.077 0.000 0.700 33 A CB 1.440 20.476 19.000 0.060 0.000 1.280 33 A HN -0.102 nan 8.150 nan 0.000 0.398 34 V N -1.664 118.298 119.914 0.079 0.000 3.141 34 V HA 1.066 5.187 4.120 0.002 0.000 0.312 34 V C -0.128 176.034 176.094 0.114 0.000 1.157 34 V CA -0.505 61.861 62.300 0.112 0.000 1.041 34 V CB 1.453 33.413 31.823 0.228 0.000 1.071 34 V HN 2.557 nan 8.190 nan 0.000 0.441 35 A N 1.846 124.763 122.820 0.163 0.000 2.517 35 A HA 0.930 5.251 4.320 0.002 0.000 0.297 35 A C -3.226 174.481 177.584 0.206 0.000 1.050 35 A CA -1.352 50.763 52.037 0.130 0.000 0.694 35 A CB 1.903 20.930 19.000 0.045 0.000 1.277 35 A HN 0.811 nan 8.150 nan 0.000 0.400 36 P HA 0.510 nan 4.420 nan 0.000 0.276 36 P C -0.467 176.873 177.300 0.067 0.000 1.244 36 P CA -0.262 63.007 63.100 0.282 0.000 0.801 36 P CB 1.434 33.283 31.700 0.249 0.000 1.006 37 C N 0.825 120.140 119.300 0.024 0.000 2.779 37 C HA 0.388 4.849 4.460 0.002 0.000 0.314 37 C C 2.194 177.166 174.990 -0.030 0.000 1.231 37 C CA -0.062 58.932 59.018 -0.041 0.000 1.652 37 C CB 0.773 28.446 27.740 -0.111 0.000 2.198 37 C HN 0.691 nan 8.230 nan 0.000 0.483 38 T N 1.613 116.116 114.554 -0.085 0.000 2.788 38 T HA -0.118 4.233 4.350 0.002 0.000 0.268 38 T C 1.831 176.385 174.700 -0.244 0.000 1.044 38 T CA 2.173 64.155 62.100 -0.197 0.000 1.139 38 T CB -0.184 68.533 68.868 -0.250 0.000 0.867 38 T HN 0.813 nan 8.240 nan 0.000 0.454 39 S N 1.998 117.664 115.700 -0.057 0.000 2.368 39 S HA -0.208 4.263 4.470 0.002 0.000 0.226 39 S C 1.796 176.569 174.600 0.288 0.000 1.044 39 S CA 1.454 59.754 58.200 0.167 0.000 1.062 39 S CB -0.552 62.796 63.200 0.246 0.000 0.931 39 S HN 0.533 nan 8.310 nan 0.000 0.440 40 D N 1.059 121.634 120.400 0.292 0.000 2.178 40 D HA -0.049 4.592 4.640 0.002 0.000 0.201 40 D C 1.888 178.401 176.300 0.356 0.000 0.980 40 D CA 0.718 54.938 54.000 0.366 0.000 0.842 40 D CB -0.233 40.841 40.800 0.458 0.000 0.948 40 D HN 0.295 nan 8.370 nan 0.000 0.472 41 I N 0.788 121.496 120.570 0.230 0.000 2.252 41 I HA -0.207 3.964 4.170 0.002 0.000 0.245 41 I C 2.220 178.565 176.117 0.380 0.000 1.102 41 I CA 1.257 62.724 61.300 0.280 0.000 1.385 41 I CB -1.394 36.640 38.000 0.056 0.000 1.064 41 I HN 0.187 nan 8.210 nan 0.000 0.414 42 H N 0.604 119.788 119.070 0.190 0.000 2.353 42 H HA -0.142 4.415 4.556 0.002 0.000 0.300 42 H C 2.332 177.756 175.328 0.161 0.000 1.090 42 H CA 1.920 58.041 56.048 0.122 0.000 1.327 42 H CB 0.092 29.856 29.762 0.004 0.000 1.383 42 H HN 0.440 nan 8.280 nan 0.000 0.508 43 T N -1.091 113.674 114.554 0.352 0.000 2.777 43 T HA -0.096 4.255 4.350 0.002 0.000 0.266 43 T C 2.217 176.989 174.700 0.120 0.000 1.040 43 T CA 1.127 63.371 62.100 0.240 0.000 1.141 43 T CB -0.823 68.196 68.868 0.252 0.000 0.868 43 T HN 0.042 nan 8.240 nan 0.000 0.444 44 V N 0.671 120.645 119.914 0.100 0.000 2.244 44 V HA -0.007 4.114 4.120 0.002 0.000 0.244 44 V C 2.421 178.386 176.094 -0.215 0.000 1.042 44 V CA 1.660 63.888 62.300 -0.120 0.000 1.006 44 V CB -0.868 30.816 31.823 -0.232 0.000 0.641 44 V HN 0.387 nan 8.190 nan 0.000 0.446 45 F N -0.025 119.998 119.950 0.121 0.000 2.270 45 F HA 0.041 4.569 4.527 0.002 0.000 0.295 45 F C 2.351 178.187 175.800 0.059 0.000 1.087 45 F CA 0.989 59.039 58.000 0.084 0.000 1.365 45 F CB -0.262 38.786 39.000 0.081 0.000 1.056 45 F HN 0.115 nan 8.300 nan 0.000 0.506 46 E N -0.332 120.006 120.200 0.230 0.000 2.447 46 E HA 0.184 4.535 4.350 0.002 0.000 0.195 46 E C 1.588 178.233 176.600 0.074 0.000 1.028 46 E CA 0.530 57.001 56.400 0.119 0.000 0.876 46 E CB -0.217 29.517 29.700 0.057 0.000 0.885 46 E HN 0.240 nan 8.360 nan 0.000 0.500 47 G N 0.819 109.665 108.800 0.077 0.000 2.305 47 G HA2 -0.339 3.622 3.960 0.002 0.000 0.287 47 G HA3 -0.339 3.622 3.960 0.002 0.000 0.287 47 G C 1.100 176.035 174.900 0.057 0.000 1.036 47 G CA 0.501 45.628 45.100 0.045 0.000 0.887 47 G HN 0.425 nan 8.290 nan 0.000 0.505 48 A N -0.880 121.996 122.820 0.093 0.000 2.024 48 A HA 0.238 4.559 4.320 0.002 0.000 0.220 48 A C 1.425 179.099 177.584 0.149 0.000 1.164 48 A CA 1.465 53.568 52.037 0.110 0.000 0.643 48 A CB -0.003 19.073 19.000 0.127 0.000 0.806 48 A HN 0.972 nan 8.150 nan 0.000 0.451 49 I N -0.519 120.131 120.570 0.134 0.000 2.697 49 I HA 0.412 4.583 4.170 0.002 0.000 0.279 49 I C 1.127 177.250 176.117 0.009 0.000 1.171 49 I CA -0.030 61.321 61.300 0.084 0.000 1.135 49 I CB 0.214 38.261 38.000 0.079 0.000 1.445 49 I HN 0.445 nan 8.210 nan 0.000 0.541 50 G N 4.529 113.331 108.800 0.002 0.000 2.614 50 G HA2 -0.303 3.658 3.960 0.002 0.000 0.303 50 G HA3 -0.303 3.658 3.960 0.002 0.000 0.303 50 G C -0.136 174.727 174.900 -0.061 0.000 1.270 50 G CA 0.236 45.317 45.100 -0.032 0.000 0.988 50 G HN 0.666 nan 8.290 nan 0.000 0.551 51 E N -0.150 119.983 120.200 -0.111 0.000 2.308 51 E HA 0.594 4.945 4.350 0.002 0.000 0.275 51 E C -0.263 176.161 176.600 -0.294 0.000 0.890 51 E CA -0.996 55.288 56.400 -0.193 0.000 0.754 51 E CB 1.036 30.615 29.700 -0.202 0.000 1.207 51 E HN 0.505 nan 8.360 nan 0.000 0.426 52 R N 1.807 122.104 120.500 -0.337 0.000 2.902 52 R HA 0.532 4.873 4.340 0.002 0.000 0.258 52 R C -0.811 175.210 176.300 -0.465 0.000 1.071 52 R CA -0.861 55.046 56.100 -0.322 0.000 1.024 52 R CB 1.150 31.342 30.300 -0.181 0.000 1.184 52 R HN 0.583 nan 8.270 nan 0.000 0.492 53 H N 1.295 120.328 119.070 -0.063 0.000 2.924 53 H HA 0.285 4.842 4.556 0.002 0.000 0.333 53 H C -0.307 174.984 175.328 -0.062 0.000 0.979 53 H CA -0.643 55.369 56.048 -0.061 0.000 1.326 53 H CB 1.153 30.888 29.762 -0.046 0.000 1.600 53 H HN 0.558 nan 8.280 nan 0.000 0.520 54 N N 1.682 120.411 118.700 0.048 0.000 2.740 54 N HA -0.204 4.537 4.740 0.002 0.000 0.248 54 N C -0.201 175.296 175.510 -0.021 0.000 1.062 54 N CA 0.444 53.491 53.050 -0.006 0.000 0.704 54 N CB -0.526 37.970 38.487 0.015 0.000 0.968 54 N HN 0.587 nan 8.380 nan 0.000 0.547 55 M N 1.315 120.882 119.600 -0.055 0.000 2.129 55 M HA 0.327 4.809 4.480 0.002 0.000 0.348 55 M C 0.140 176.395 176.300 -0.075 0.000 1.116 55 M CA -0.500 54.768 55.300 -0.053 0.000 1.022 55 M CB 0.695 33.252 32.600 -0.072 0.000 1.599 55 M HN 0.037 nan 8.290 nan 0.000 0.449 56 I N 5.515 126.067 120.570 -0.030 0.000 2.710 56 I HA -0.026 4.145 4.170 0.002 0.000 0.286 56 I C 0.044 176.122 176.117 -0.064 0.000 1.181 56 I CA 0.052 61.337 61.300 -0.025 0.000 1.430 56 I CB 0.325 38.364 38.000 0.064 0.000 1.367 56 I HN 0.692 nan 8.210 nan 0.000 0.577 57 L N 4.587 125.756 121.223 -0.090 0.000 2.472 57 L HA 0.743 5.084 4.340 0.002 0.000 0.256 57 L C 0.693 177.201 176.870 -0.604 0.000 1.111 57 L CA -0.591 54.154 54.840 -0.158 0.000 0.800 57 L CB 0.723 42.760 42.059 -0.038 0.000 1.286 57 L HN 0.863 nan 8.230 nan 0.000 0.479 58 G N 0.105 108.507 108.800 -0.664 0.000 2.733 58 G HA2 -0.144 3.817 3.960 0.002 0.000 0.686 58 G HA3 -0.144 3.817 3.960 0.002 0.000 0.686 58 G C -0.428 174.117 174.900 -0.592 0.000 1.373 58 G CA 0.011 44.436 45.100 -1.126 0.000 0.838 58 G HN 1.200 nan 8.290 nan 0.000 0.588 59 H N -0.936 117.883 119.070 -0.418 0.000 3.503 59 H HA 0.330 4.887 4.556 0.002 0.000 0.258 59 H C -0.390 174.804 175.328 -0.223 0.000 1.201 59 H CA 0.212 56.097 56.048 -0.272 0.000 1.024 59 H CB 0.133 30.000 29.762 0.175 0.000 2.932 59 H HN 0.567 nan 8.280 nan 0.000 0.702 60 E N 1.595 121.585 120.200 -0.349 0.000 2.279 60 E HA 0.723 5.074 4.350 0.002 0.000 0.252 60 E C -1.105 175.393 176.600 -0.170 0.000 0.894 60 E CA -0.650 55.639 56.400 -0.185 0.000 0.785 60 E CB 2.303 31.907 29.700 -0.160 0.000 1.237 60 E HN 0.514 nan 8.360 nan 0.000 0.418 61 A N 1.692 124.426 122.820 -0.143 0.000 2.608 61 A HA 0.686 5.007 4.320 0.002 0.000 0.292 61 A C -1.182 176.419 177.584 0.027 0.000 1.066 61 A CA -0.787 51.206 52.037 -0.072 0.000 0.676 61 A CB 1.332 20.232 19.000 -0.167 0.000 1.277 61 A HN 0.393 nan 8.150 nan 0.000 0.413 62 V N -1.226 118.739 119.914 0.084 0.000 2.823 62 V HA 1.068 5.189 4.120 0.002 0.000 0.312 62 V C 0.154 176.338 176.094 0.151 0.000 1.072 62 V CA 0.232 62.598 62.300 0.110 0.000 0.937 62 V CB 1.201 33.072 31.823 0.080 0.000 1.013 62 V HN 2.390 nan 8.190 nan 0.000 0.430 63 G N 2.821 111.707 108.800 0.144 0.000 2.489 63 G HA2 0.621 4.582 3.960 0.002 0.000 0.305 63 G HA3 0.621 4.582 3.960 0.002 0.000 0.305 63 G C -1.504 173.445 174.900 0.081 0.000 1.311 63 G CA -0.205 44.970 45.100 0.125 0.000 0.813 63 G HN 1.249 nan 8.290 nan 0.000 0.480 64 E N -0.865 119.370 120.200 0.058 0.000 2.207 64 E HA 0.634 4.985 4.350 0.002 0.000 0.270 64 E C -0.796 175.818 176.600 0.023 0.000 0.927 64 E CA -0.953 55.479 56.400 0.054 0.000 0.799 64 E CB 2.457 32.197 29.700 0.067 0.000 1.172 64 E HN 0.271 nan 8.360 nan 0.000 0.404 65 V N 3.535 123.468 119.914 0.031 0.000 2.479 65 V HA -0.040 4.081 4.120 0.002 0.000 0.281 65 V C 0.969 177.080 176.094 0.028 0.000 1.031 65 V CA -0.104 62.201 62.300 0.009 0.000 1.038 65 V CB 0.837 32.686 31.823 0.043 0.000 0.981 65 V HN 0.739 nan 8.190 nan 0.000 0.478 66 V N 4.049 123.971 119.914 0.014 0.000 2.341 66 V HA 0.069 4.190 4.120 0.002 0.000 0.240 66 V C 0.761 176.850 176.094 -0.009 0.000 1.035 66 V CA 1.285 63.601 62.300 0.027 0.000 1.033 66 V CB -0.205 31.644 31.823 0.044 0.000 0.678 66 V HN 1.067 nan 8.190 nan 0.000 0.464 67 E N 0.224 120.403 120.200 -0.035 0.000 2.390 67 E HA 0.617 4.968 4.350 0.002 0.000 0.277 67 E C -1.397 175.188 176.600 -0.026 0.000 0.939 67 E CA -0.729 55.652 56.400 -0.032 0.000 0.769 67 E CB 2.637 32.302 29.700 -0.058 0.000 1.251 67 E HN 0.089 nan 8.360 nan 0.000 0.450 68 V N -1.320 118.589 119.914 -0.008 0.000 3.001 68 V HA 0.876 4.997 4.120 0.002 0.000 0.314 68 V C 0.492 176.579 176.094 -0.012 0.000 1.099 68 V CA -0.263 62.037 62.300 0.000 0.000 0.989 68 V CB 1.360 33.207 31.823 0.039 0.000 1.040 68 V HN 0.869 nan 8.190 nan 0.000 0.434 69 G N 0.982 109.771 108.800 -0.018 0.000 2.634 69 G HA2 0.383 4.344 3.960 0.002 0.000 0.255 69 G HA3 0.383 4.344 3.960 0.002 0.000 0.255 69 G C 1.010 175.866 174.900 -0.074 0.000 1.205 69 G CA 0.134 45.202 45.100 -0.053 0.000 0.884 69 G HN 1.573 nan 8.290 nan 0.000 0.549 70 S N -0.637 114.996 115.700 -0.112 0.000 2.442 70 S HA -0.086 4.385 4.470 0.002 0.000 0.236 70 S C 1.419 175.948 174.600 -0.118 0.000 1.007 70 S CA 1.401 59.538 58.200 -0.105 0.000 0.965 70 S CB 0.005 63.139 63.200 -0.109 0.000 0.773 70 S HN 0.578 nan 8.310 nan 0.000 0.504 71 E N 1.052 121.130 120.200 -0.203 0.000 2.400 71 E HA 0.203 4.554 4.350 0.002 0.000 0.195 71 E C 0.093 176.701 176.600 0.014 0.000 1.012 71 E CA 0.009 56.316 56.400 -0.155 0.000 0.875 71 E CB -0.015 29.408 29.700 -0.461 0.000 0.859 71 E HN 0.370 nan 8.360 nan 0.000 0.498 72 V N 3.920 123.852 119.914 0.030 0.000 2.420 72 V HA -0.095 4.026 4.120 0.002 0.000 0.274 72 V C 0.985 177.131 176.094 0.086 0.000 1.003 72 V CA 0.546 62.911 62.300 0.109 0.000 1.092 72 V CB -0.116 31.778 31.823 0.119 0.000 1.002 72 V HN 0.202 nan 8.190 nan 0.000 0.473 73 K N 1.789 122.239 120.400 0.084 0.000 2.358 73 K HA 0.262 4.583 4.320 0.002 0.000 0.197 73 K C 0.430 177.021 176.600 -0.014 0.000 1.025 73 K CA 0.266 56.574 56.287 0.034 0.000 1.104 73 K CB 0.330 32.846 32.500 0.027 0.000 0.855 73 K HN 0.442 nan 8.250 nan 0.000 0.531 74 D N -0.454 119.924 120.400 -0.036 0.000 2.479 74 D HA 0.199 4.840 4.640 0.002 0.000 0.216 74 D C -0.853 175.111 176.300 -0.559 0.000 1.110 74 D CA 0.191 54.018 54.000 -0.289 0.000 0.841 74 D CB 0.475 41.030 40.800 -0.408 0.000 1.040 74 D HN 0.092 nan 8.370 nan 0.000 0.505 75 F N 0.982 120.964 119.950 0.053 0.000 2.547 75 F HA 0.414 4.942 4.527 0.002 0.000 0.316 75 F C 0.353 176.180 175.800 0.046 0.000 1.121 75 F CA -0.839 57.196 58.000 0.058 0.000 0.911 75 F CB 1.999 40.986 39.000 -0.021 0.000 1.179 75 F HN -0.566 nan 8.300 nan 0.000 0.443 76 K N 2.444 122.974 120.400 0.216 0.000 2.295 76 K HA 0.584 4.905 4.320 0.002 0.000 0.239 76 K C -2.861 173.812 176.600 0.121 0.000 0.991 76 K CA -2.193 54.169 56.287 0.126 0.000 0.845 76 K CB 1.592 34.140 32.500 0.079 0.000 1.197 76 K HN 0.184 nan 8.250 nan 0.000 0.441 77 P HA 0.008 nan 4.420 nan 0.000 0.268 77 P C 0.440 177.782 177.300 0.070 0.000 1.205 77 P CA 0.805 63.943 63.100 0.063 0.000 0.771 77 P CB 0.649 32.372 31.700 0.038 0.000 0.858 78 G N 1.886 110.730 108.800 0.073 0.000 2.279 78 G HA2 -0.182 3.779 3.960 0.002 0.000 0.223 78 G HA3 -0.182 3.779 3.960 0.002 0.000 0.223 78 G C -0.091 174.865 174.900 0.095 0.000 1.015 78 G CA -0.369 44.775 45.100 0.073 0.000 0.621 78 G HN 0.511 nan 8.290 nan 0.000 0.506 79 D N 1.544 122.023 120.400 0.132 0.000 2.455 79 D HA 0.386 5.027 4.640 0.002 0.000 0.241 79 D C 0.944 177.346 176.300 0.170 0.000 1.138 79 D CA 0.294 54.408 54.000 0.191 0.000 0.877 79 D CB 0.491 41.485 40.800 0.324 0.000 1.187 79 D HN 0.397 nan 8.370 nan 0.000 0.451 80 R N 0.998 121.602 120.500 0.173 0.000 2.254 80 R HA 0.461 4.802 4.340 0.002 0.000 0.318 80 R C -0.190 176.204 176.300 0.156 0.000 1.031 80 R CA -0.680 55.502 56.100 0.137 0.000 0.905 80 R CB 1.084 31.454 30.300 0.116 0.000 1.050 80 R HN 0.283 nan 8.270 nan 0.000 0.456 81 V N -0.403 119.570 119.914 0.099 0.000 3.102 81 V HA 0.618 4.740 4.120 0.002 0.000 0.312 81 V C -0.459 175.669 176.094 0.057 0.000 1.135 81 V CA -1.024 61.310 62.300 0.057 0.000 1.022 81 V CB 2.225 33.999 31.823 -0.083 0.000 1.056 81 V HN 0.338 nan 8.190 nan 0.000 0.436 82 V N 1.940 121.880 119.914 0.043 0.000 2.370 82 V HA 0.523 4.644 4.120 0.002 0.000 0.283 82 V C -0.048 176.074 176.094 0.047 0.000 1.023 82 V CA -0.500 61.833 62.300 0.054 0.000 0.857 82 V CB 1.296 33.151 31.823 0.053 0.000 0.985 82 V HN 0.735 nan 8.190 nan 0.000 0.443 83 V N 7.828 127.791 119.914 0.082 0.000 2.350 83 V HA 0.349 4.470 4.120 0.002 0.000 0.276 83 V C -1.931 174.237 176.094 0.124 0.000 1.028 83 V CA -1.724 60.652 62.300 0.126 0.000 0.860 83 V CB 1.602 33.563 31.823 0.230 0.000 0.990 83 V HN 0.744 nan 8.190 nan 0.000 0.453 84 P HA 0.153 nan 4.420 nan 0.000 0.271 84 P C 0.498 177.914 177.300 0.193 0.000 1.216 84 P CA -0.160 63.009 63.100 0.115 0.000 0.776 84 P CB 1.522 33.274 31.700 0.087 0.000 0.881 85 A N 4.140 127.057 122.820 0.162 0.000 2.067 85 A HA -0.019 4.302 4.320 0.002 0.000 0.219 85 A C 1.181 178.870 177.584 0.176 0.000 1.158 85 A CA 1.057 53.241 52.037 0.244 0.000 0.661 85 A CB -0.500 18.594 19.000 0.157 0.000 0.801 85 A HN 0.476 nan 8.150 nan 0.000 0.452 86 I N 1.751 122.364 120.570 0.072 0.000 2.330 86 I HA 0.216 4.387 4.170 0.002 0.000 0.286 86 I C -0.190 175.927 176.117 0.001 0.000 1.025 86 I CA 0.187 61.501 61.300 0.023 0.000 1.197 86 I CB 0.494 38.494 38.000 -0.000 0.000 1.358 86 I HN 0.177 nan 8.210 nan 0.000 0.467 87 T N 4.860 119.369 114.554 -0.074 0.000 3.250 87 T HA 0.430 4.781 4.350 0.002 0.000 0.391 87 T C -2.410 172.195 174.700 -0.158 0.000 1.502 87 T CA -1.773 60.276 62.100 -0.086 0.000 1.320 87 T CB 1.099 69.879 68.868 -0.147 0.000 1.102 87 T HN 0.285 nan 8.240 nan 0.000 0.610 88 P HA 0.310 nan 4.420 nan 0.000 0.274 88 P C -0.879 176.148 177.300 -0.456 0.000 1.256 88 P CA -0.314 62.534 63.100 -0.420 0.000 0.795 88 P CB 0.902 32.205 31.700 -0.660 0.000 1.038 89 D N 0.857 121.046 120.400 -0.351 0.000 2.380 89 D HA 0.065 4.706 4.640 0.002 0.000 0.230 89 D C 0.498 176.640 176.300 -0.264 0.000 1.154 89 D CA 0.032 53.914 54.000 -0.197 0.000 0.859 89 D CB 0.240 40.975 40.800 -0.107 0.000 1.045 89 D HN 0.417 nan 8.370 nan 0.000 0.495 90 W N 1.576 122.846 121.300 -0.051 0.000 2.848 90 W HA -0.021 4.639 4.660 0.001 0.000 0.241 90 W C 1.051 177.547 176.519 -0.038 0.000 1.289 90 W CA -0.242 57.076 57.345 -0.045 0.000 1.396 90 W CB 0.098 29.519 29.460 -0.065 0.000 1.138 90 W HN -0.016 nan 8.180 nan 0.000 0.677 91 R N 1.046 121.594 120.500 0.080 0.000 3.057 91 R HA 0.210 4.551 4.340 0.002 0.000 0.291 91 R C -0.073 176.237 176.300 0.016 0.000 1.394 91 R CA 0.079 56.207 56.100 0.048 0.000 1.630 91 R CB 0.107 30.416 30.300 0.015 0.000 1.268 91 R HN -0.085 nan 8.270 nan 0.000 0.621 92 T N -3.692 110.872 114.554 0.017 0.000 2.865 92 T HA 0.169 4.520 4.350 0.002 0.000 0.294 92 T C 1.316 176.031 174.700 0.025 0.000 1.119 92 T CA -0.665 61.438 62.100 0.006 0.000 1.007 92 T CB 1.735 70.592 68.868 -0.019 0.000 1.225 92 T HN 0.120 nan 8.240 nan 0.000 0.515 93 S N 0.447 116.161 115.700 0.024 0.000 2.382 93 S HA -0.138 4.333 4.470 0.002 0.000 0.228 93 S C 1.571 176.202 174.600 0.051 0.000 1.027 93 S CA 1.213 59.434 58.200 0.035 0.000 0.991 93 S CB -0.784 62.432 63.200 0.026 0.000 0.823 93 S HN 0.777 nan 8.310 nan 0.000 0.469 94 E N 1.307 121.537 120.200 0.049 0.000 2.118 94 E HA -0.054 4.297 4.350 0.002 0.000 0.195 94 E C 2.049 178.710 176.600 0.101 0.000 0.992 94 E CA 1.029 57.479 56.400 0.083 0.000 0.804 94 E CB -0.641 29.105 29.700 0.077 0.000 0.741 94 E HN 0.425 nan 8.360 nan 0.000 0.458 95 V N 0.785 120.739 119.914 0.066 0.000 2.427 95 V HA -0.255 3.866 4.120 0.002 0.000 0.248 95 V C 2.104 178.267 176.094 0.116 0.000 1.051 95 V CA 1.712 64.069 62.300 0.094 0.000 1.048 95 V CB -0.417 31.470 31.823 0.107 0.000 0.666 95 V HN 0.307 nan 8.190 nan 0.000 0.456 96 Q N -0.512 119.344 119.800 0.093 0.000 2.167 96 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 96 Q C 2.457 178.506 176.000 0.081 0.000 0.970 96 Q CA 1.075 56.927 55.803 0.081 0.000 0.855 96 Q CB -0.157 28.619 28.738 0.063 0.000 0.911 96 Q HN 0.568 nan 8.270 nan 0.000 0.438 97 R N -0.786 119.774 120.500 0.100 0.000 2.115 97 R HA -0.059 4.282 4.340 0.002 0.000 0.226 97 R C 1.183 177.553 176.300 0.117 0.000 1.100 97 R CA 1.050 57.228 56.100 0.129 0.000 0.980 97 R CB 0.193 30.601 30.300 0.179 0.000 0.875 97 R HN 0.433 nan 8.270 nan 0.000 0.445 98 G N -0.972 107.875 108.800 0.077 0.000 2.183 98 G HA2 -0.213 3.748 3.960 0.002 0.000 0.168 98 G HA3 -0.213 3.748 3.960 0.002 0.000 0.168 98 G C -0.428 174.302 174.900 -0.284 0.000 1.008 98 G CA -0.612 44.441 45.100 -0.079 0.000 0.677 98 G HN 0.278 nan 8.290 nan 0.000 0.498 99 Y N 2.369 122.683 120.300 0.024 0.000 2.915 99 Y HA 0.338 4.889 4.550 0.002 0.000 0.350 99 Y C 1.800 177.644 175.900 -0.093 0.000 1.061 99 Y CA -0.374 57.711 58.100 -0.025 0.000 1.179 99 Y CB -0.111 38.396 38.460 0.078 0.000 1.180 99 Y HN 0.480 nan 8.280 nan 0.000 0.605 100 H N -0.816 118.223 119.070 -0.051 0.000 2.489 100 H HA -0.131 4.426 4.556 0.002 0.000 0.293 100 H C 0.612 175.765 175.328 -0.291 0.000 1.066 100 H CA 1.343 57.219 56.048 -0.287 0.000 1.305 100 H CB 0.296 29.706 29.762 -0.587 0.000 1.386 100 H HN 0.476 nan 8.280 nan 0.000 0.551 101 Q N 0.801 120.338 119.800 -0.438 0.000 2.291 101 Q HA -0.077 4.264 4.340 0.002 0.000 0.206 101 Q C 0.520 176.146 176.000 -0.623 0.000 0.976 101 Q CA 1.343 56.862 55.803 -0.473 0.000 0.875 101 Q CB 0.018 28.390 28.738 -0.610 0.000 0.927 101 Q HN 0.786 nan 8.270 nan 0.000 0.450 102 H N -1.806 117.236 119.070 -0.048 0.000 2.467 102 H HA 0.309 4.866 4.556 0.002 0.000 0.275 102 H C -0.583 174.714 175.328 -0.051 0.000 1.131 102 H CA -0.330 55.693 56.048 -0.042 0.000 0.989 102 H CB 0.679 30.415 29.762 -0.043 0.000 1.696 102 H HN -0.077 nan 8.280 nan 0.000 0.574 103 S N 0.924 116.592 115.700 -0.052 0.000 2.465 103 S HA 0.321 4.793 4.470 0.002 0.000 0.307 103 S C 1.419 175.978 174.600 -0.069 0.000 1.187 103 S CA 0.860 59.013 58.200 -0.079 0.000 1.141 103 S CB -0.584 62.496 63.200 -0.199 0.000 1.108 103 S HN 0.895 nan 8.310 nan 0.000 0.525 104 G N 2.833 111.613 108.800 -0.033 0.000 2.195 104 G HA2 0.084 4.045 3.960 0.002 0.000 0.224 104 G HA3 0.084 4.045 3.960 0.002 0.000 0.224 104 G C 0.615 175.504 174.900 -0.019 0.000 0.990 104 G CA -0.245 44.835 45.100 -0.033 0.000 0.639 104 G HN 1.710 nan 8.290 nan 0.000 0.514 105 G N -1.143 107.659 108.800 0.005 0.000 2.336 105 G HA2 0.516 4.477 3.960 0.002 0.000 0.300 105 G HA3 0.516 4.477 3.960 0.002 0.000 0.300 105 G C -0.410 174.533 174.900 0.071 0.000 1.375 105 G CA 0.045 45.155 45.100 0.016 0.000 0.885 105 G HN 1.157 nan 8.290 nan 0.000 0.599 106 M N 1.554 121.195 119.600 0.067 0.000 2.364 106 M HA 0.432 4.913 4.480 0.002 0.000 0.342 106 M C 0.956 177.363 176.300 0.178 0.000 1.601 106 M CA 0.407 55.798 55.300 0.151 0.000 1.156 106 M CB -0.669 31.958 32.600 0.044 0.000 1.912 106 M HN 0.943 nan 8.290 nan 0.000 0.460 107 L N 3.333 124.726 121.223 0.283 0.000 4.800 107 L HA -0.287 4.054 4.340 0.002 0.000 0.412 107 L C 1.235 178.107 176.870 0.003 0.000 1.063 107 L CA 0.379 55.262 54.840 0.072 0.000 1.114 107 L CB -2.337 39.798 42.059 0.127 0.000 2.089 107 L HN 0.880 nan 8.230 nan 0.000 0.686 108 A N 0.222 123.026 122.820 -0.027 0.000 2.121 108 A HA 0.143 4.464 4.320 0.002 0.000 0.218 108 A C 2.114 179.636 177.584 -0.103 0.000 1.154 108 A CA 1.774 53.769 52.037 -0.070 0.000 0.679 108 A CB -0.443 18.521 19.000 -0.059 0.000 0.795 108 A HN 0.613 nan 8.150 nan 0.000 0.458 109 G N -1.880 106.848 108.800 -0.119 0.000 2.484 109 G HA2 -0.102 3.859 3.960 0.002 0.000 0.218 109 G HA3 -0.102 3.859 3.960 0.002 0.000 0.218 109 G C 0.417 175.292 174.900 -0.040 0.000 1.130 109 G CA 0.424 45.450 45.100 -0.123 0.000 0.784 109 G HN 0.571 nan 8.290 nan 0.000 0.543 110 W N 2.340 123.505 121.300 -0.225 0.000 2.360 110 W HA 0.556 5.217 4.660 0.002 0.000 0.344 110 W C 0.789 177.179 176.519 -0.216 0.000 1.025 110 W CA -1.818 55.387 57.345 -0.233 0.000 1.480 110 W CB 0.474 29.781 29.460 -0.254 0.000 1.350 110 W HN -0.048 nan 8.180 nan 0.000 0.382 111 K N 3.849 124.105 120.400 -0.241 0.000 2.172 111 K HA 0.063 4.385 4.320 0.002 0.000 0.203 111 K C 0.364 176.747 176.600 -0.361 0.000 1.040 111 K CA 0.162 56.219 56.287 -0.383 0.000 0.974 111 K CB -0.255 32.022 32.500 -0.373 0.000 0.857 111 K HN -0.019 nan 8.250 nan 0.000 0.464 112 F N 3.190 123.079 119.950 -0.100 0.000 2.623 112 F HA -0.140 4.388 4.527 0.002 0.000 0.383 112 F C 1.131 176.877 175.800 -0.089 0.000 1.077 112 F CA 0.564 58.541 58.000 -0.038 0.000 1.268 112 F CB -0.281 38.772 39.000 0.088 0.000 1.053 112 F HN 0.295 nan 8.300 nan 0.000 0.571 113 S N 0.312 116.084 115.700 0.121 0.000 3.581 113 S HA -0.342 4.129 4.470 0.002 0.000 0.354 113 S C 0.393 174.857 174.600 -0.227 0.000 1.059 113 S CA 1.181 59.396 58.200 0.025 0.000 1.060 113 S CB -1.840 61.486 63.200 0.211 0.000 0.908 113 S HN 0.915 nan 8.310 nan 0.000 0.475 114 N N 0.351 118.788 118.700 -0.437 0.000 2.994 114 N HA 0.156 4.897 4.740 0.002 0.000 0.287 114 N C 0.770 176.043 175.510 -0.396 0.000 0.846 114 N CA 1.265 53.914 53.050 -0.668 0.000 1.256 114 N CB 0.063 37.720 38.487 -1.384 0.000 1.330 114 N HN 0.978 nan 8.380 nan 0.000 1.205 115 V N -1.743 117.958 119.914 -0.355 0.000 3.166 115 V HA 0.584 4.705 4.120 0.002 0.000 0.332 115 V C -0.007 175.994 176.094 -0.155 0.000 1.434 115 V CA -0.284 61.882 62.300 -0.223 0.000 1.121 115 V CB -0.142 31.552 31.823 -0.214 0.000 1.062 115 V HN 0.310 nan 8.190 nan 0.000 0.489 116 K N 0.094 120.417 120.400 -0.128 0.000 2.568 116 K HA 0.385 4.706 4.320 0.002 0.000 0.273 116 K C -1.618 175.017 176.600 0.057 0.000 0.951 116 K CA -0.630 55.639 56.287 -0.031 0.000 0.854 116 K CB 2.239 34.708 32.500 -0.051 0.000 1.424 116 K HN 0.142 nan 8.250 nan 0.000 0.427 117 D N 1.567 122.038 120.400 0.119 0.000 2.455 117 D HA 0.110 4.751 4.640 0.002 0.000 0.241 117 D C 0.572 177.000 176.300 0.214 0.000 1.138 117 D CA 0.512 54.594 54.000 0.137 0.000 0.877 117 D CB 1.198 42.088 40.800 0.150 0.000 1.187 117 D HN 0.675 nan 8.370 nan 0.000 0.451 118 G N 0.310 109.146 108.800 0.061 0.000 2.468 118 G HA2 0.203 4.164 3.960 0.002 0.000 0.264 118 G HA3 0.203 4.164 3.960 0.002 0.000 0.264 118 G C 1.158 175.834 174.900 -0.372 0.000 1.460 118 G CA 0.112 45.128 45.100 -0.140 0.000 1.060 118 G HN 0.388 nan 8.290 nan 0.000 0.543 119 V N -3.599 115.893 119.914 -0.703 0.000 3.650 119 V HA 0.335 4.456 4.120 0.002 0.000 0.271 119 V C 0.764 176.784 176.094 -0.123 0.000 1.281 119 V CA 0.105 61.964 62.300 -0.734 0.000 1.120 119 V CB -0.568 30.600 31.823 -1.091 0.000 0.856 119 V HN 0.279 nan 8.190 nan 0.000 0.443 120 F N 3.314 123.193 119.950 -0.119 0.000 2.651 120 F HA 0.754 5.282 4.527 0.002 0.000 0.369 120 F C 1.062 176.918 175.800 0.092 0.000 1.187 120 F CA -0.548 57.401 58.000 -0.084 0.000 1.335 120 F CB -0.572 38.357 39.000 -0.118 0.000 1.707 120 F HN 0.328 nan 8.300 nan 0.000 0.637 121 G N -0.353 108.711 108.800 0.439 0.000 2.692 121 G HA2 0.286 4.247 3.960 0.002 0.000 0.291 121 G HA3 0.286 4.247 3.960 0.002 0.000 0.291 121 G C 0.359 175.607 174.900 0.579 0.000 1.423 121 G CA -0.629 44.821 45.100 0.584 0.000 0.843 121 G HN 0.180 nan 8.290 nan 0.000 0.486 122 E N -0.916 119.486 120.200 0.336 0.000 2.209 122 E HA -0.044 4.308 4.350 0.002 0.000 0.196 122 E C -0.330 175.937 176.600 -0.555 0.000 0.993 122 E CA 1.290 57.563 56.400 -0.212 0.000 0.819 122 E CB -0.020 29.432 29.700 -0.414 0.000 0.745 122 E HN 0.348 nan 8.360 nan 0.000 0.477 123 F N -1.248 118.834 119.950 0.220 0.000 2.662 123 F HA 0.409 4.937 4.527 0.002 0.000 0.312 123 F C -0.714 175.233 175.800 0.244 0.000 1.113 123 F CA -1.440 56.629 58.000 0.115 0.000 0.951 123 F CB 1.533 40.556 39.000 0.037 0.000 1.344 123 F HN -0.196 nan 8.300 nan 0.000 0.462 124 F N -1.086 119.057 119.950 0.322 0.000 2.645 124 F HA 0.641 5.169 4.527 0.002 0.000 0.310 124 F C -1.390 174.587 175.800 0.295 0.000 1.102 124 F CA -1.207 56.946 58.000 0.256 0.000 0.952 124 F CB 1.275 40.339 39.000 0.108 0.000 1.326 124 F HN 0.546 nan 8.300 nan 0.000 0.456 125 H N 0.838 120.184 119.070 0.461 0.000 2.489 125 H HA 0.752 5.309 4.556 0.002 0.000 0.322 125 H C -1.577 174.004 175.328 0.420 0.000 1.091 125 H CA -0.572 55.661 56.048 0.308 0.000 1.291 125 H CB 1.582 31.467 29.762 0.206 0.000 1.436 125 H HN 0.669 nan 8.280 nan 0.000 0.480 126 V N 6.991 126.795 119.914 -0.183 0.000 2.409 126 V HA 0.175 4.296 4.120 0.002 0.000 0.291 126 V C -0.319 175.598 176.094 -0.296 0.000 1.020 126 V CA -1.091 61.183 62.300 -0.043 0.000 0.848 126 V CB 1.209 33.073 31.823 0.068 0.000 0.990 126 V HN 0.949 nan 8.190 nan 0.000 0.430 127 N N 3.131 121.768 118.700 -0.105 0.000 2.518 127 N HA 0.137 4.878 4.740 0.002 0.000 0.283 127 N C -0.165 175.373 175.510 0.047 0.000 1.119 127 N CA -0.330 52.723 53.050 0.005 0.000 0.983 127 N CB 1.243 39.787 38.487 0.096 0.000 1.139 127 N HN 0.638 nan 8.380 nan 0.000 0.465 128 D N -0.099 120.363 120.400 0.103 0.000 2.927 128 D HA -0.170 4.471 4.640 0.002 0.000 0.236 128 D C 1.096 177.443 176.300 0.078 0.000 1.163 128 D CA 0.708 54.787 54.000 0.131 0.000 0.801 128 D CB -0.745 40.167 40.800 0.186 0.000 0.975 128 D HN 0.741 nan 8.370 nan 0.000 0.413 129 A N 1.614 124.463 122.820 0.049 0.000 1.873 129 A HA -0.254 4.067 4.320 0.002 0.000 0.218 129 A C 1.837 179.431 177.584 0.016 0.000 1.193 129 A CA 1.956 53.965 52.037 -0.046 0.000 0.629 129 A CB -0.095 18.884 19.000 -0.035 0.000 0.826 129 A HN 0.442 nan 8.150 nan 0.000 0.447 130 D N -0.956 119.554 120.400 0.183 0.000 2.309 130 D HA -0.094 4.547 4.640 0.002 0.000 0.212 130 D C 1.644 177.994 176.300 0.083 0.000 0.968 130 D CA 0.942 55.095 54.000 0.255 0.000 0.882 130 D CB -0.097 40.800 40.800 0.161 0.000 0.918 130 D HN 0.364 nan 8.370 nan 0.000 0.503 131 M N -0.503 119.081 119.600 -0.026 0.000 2.571 131 M HA 0.067 4.548 4.480 0.002 0.000 0.259 131 M C 0.526 176.760 176.300 -0.110 0.000 1.205 131 M CA 0.431 55.593 55.300 -0.231 0.000 1.138 131 M CB 0.266 32.613 32.600 -0.421 0.000 1.329 131 M HN -0.139 nan 8.290 nan 0.000 0.503 132 N N 0.509 119.217 118.700 0.013 0.000 2.282 132 N HA 0.383 5.124 4.740 0.002 0.000 0.240 132 N C -0.556 174.924 175.510 -0.051 0.000 1.182 132 N CA 0.159 53.240 53.050 0.053 0.000 0.874 132 N CB 1.735 40.296 38.487 0.123 0.000 1.126 132 N HN 0.241 nan 8.380 nan 0.000 0.516 133 L N 0.124 121.249 121.223 -0.164 0.000 2.393 133 L HA 0.819 5.160 4.340 0.002 0.000 0.260 133 L C -0.867 175.911 176.870 -0.152 0.000 1.002 133 L CA -0.976 53.655 54.840 -0.348 0.000 0.818 133 L CB 2.331 43.800 42.059 -0.985 0.000 1.369 133 L HN -0.113 nan 8.230 nan 0.000 0.412 134 A N 0.233 123.002 122.820 -0.086 0.000 2.422 134 A HA 0.624 4.945 4.320 0.002 0.000 0.302 134 A C -1.363 176.285 177.584 0.106 0.000 1.041 134 A CA -0.545 51.542 52.037 0.083 0.000 0.708 134 A CB 0.739 19.782 19.000 0.072 0.000 1.257 134 A HN 0.805 nan 8.150 nan 0.000 0.414 135 H N 0.662 119.901 119.070 0.280 0.000 2.886 135 H HA 0.293 4.850 4.556 0.002 0.000 0.329 135 H C -0.148 175.243 175.328 0.105 0.000 1.044 135 H CA 0.398 56.568 56.048 0.203 0.000 1.456 135 H CB 0.796 30.630 29.762 0.120 0.000 1.464 135 H HN 0.511 nan 8.280 nan 0.000 0.573 136 L N 6.838 128.190 121.223 0.214 0.000 2.261 136 L HA 0.359 4.700 4.340 0.002 0.000 0.289 136 L C -2.398 174.545 176.870 0.122 0.000 1.059 136 L CA -2.080 52.843 54.840 0.139 0.000 0.816 136 L CB 0.532 42.661 42.059 0.115 0.000 1.191 136 L HN 0.463 nan 8.230 nan 0.000 0.431 137 P HA 0.129 nan 4.420 nan 0.000 0.267 137 P C -0.072 177.299 177.300 0.119 0.000 1.205 137 P CA 0.004 63.163 63.100 0.098 0.000 0.765 137 P CB 0.479 32.248 31.700 0.115 0.000 0.828 138 K N 1.734 122.193 120.400 0.098 0.000 2.519 138 K HA -0.170 4.151 4.320 0.002 0.000 0.196 138 K C 0.959 177.607 176.600 0.079 0.000 1.041 138 K CA 1.193 57.529 56.287 0.081 0.000 0.954 138 K CB -0.031 32.507 32.500 0.063 0.000 0.774 138 K HN 0.482 nan 8.250 nan 0.000 0.480 139 E N 0.483 120.748 120.200 0.109 0.000 2.358 139 E HA 0.028 4.379 4.350 0.002 0.000 0.195 139 E C 0.072 176.699 176.600 0.044 0.000 1.010 139 E CA 0.412 56.851 56.400 0.065 0.000 0.856 139 E CB 0.197 29.927 29.700 0.050 0.000 0.795 139 E HN 0.233 nan 8.360 nan 0.000 0.504 140 I N 2.439 123.060 120.570 0.084 0.000 2.325 140 I HA 0.187 4.358 4.170 0.002 0.000 0.291 140 I C -2.145 174.004 176.117 0.053 0.000 1.019 140 I CA -2.322 59.019 61.300 0.068 0.000 1.302 140 I CB 0.856 38.917 38.000 0.101 0.000 1.401 140 I HN -0.220 nan 8.210 nan 0.000 0.485 141 P HA 0.101 nan 4.420 nan 0.000 0.268 141 P C 0.863 178.185 177.300 0.035 0.000 1.204 141 P CA -0.185 62.933 63.100 0.030 0.000 0.768 141 P CB 0.716 32.427 31.700 0.019 0.000 0.842 142 L N 2.311 123.555 121.223 0.035 0.000 1.990 142 L HA -0.254 4.087 4.340 0.002 0.000 0.213 142 L C 2.378 179.267 176.870 0.031 0.000 1.072 142 L CA 1.707 56.570 54.840 0.038 0.000 0.755 142 L CB -0.862 41.221 42.059 0.040 0.000 0.889 142 L HN 0.538 nan 8.230 nan 0.000 0.432 143 E N 0.804 121.016 120.200 0.020 0.000 2.160 143 E HA -0.234 4.117 4.350 0.002 0.000 0.195 143 E C 2.060 178.670 176.600 0.017 0.000 0.991 143 E CA 1.546 57.954 56.400 0.012 0.000 0.810 143 E CB -0.317 29.380 29.700 -0.005 0.000 0.742 143 E HN 0.515 nan 8.360 nan 0.000 0.466 144 A N 1.906 124.741 122.820 0.024 0.000 1.874 144 A HA 0.254 4.575 4.320 0.002 0.000 0.214 144 A C 2.526 180.128 177.584 0.030 0.000 1.189 144 A CA 1.629 53.686 52.037 0.033 0.000 0.615 144 A CB -0.633 18.392 19.000 0.042 0.000 0.830 144 A HN 0.360 nan 8.150 nan 0.000 0.443 145 A N -0.639 122.202 122.820 0.036 0.000 1.972 145 A HA -0.035 4.286 4.320 0.002 0.000 0.219 145 A C 2.158 179.756 177.584 0.024 0.000 1.169 145 A CA 1.632 53.691 52.037 0.037 0.000 0.635 145 A CB -0.939 18.092 19.000 0.051 0.000 0.810 145 A HN 0.757 nan 8.150 nan 0.000 0.446 146 V N -0.276 119.651 119.914 0.022 0.000 3.241 146 V HA -0.122 3.999 4.120 0.002 0.000 0.269 146 V C 1.846 177.937 176.094 -0.006 0.000 1.151 146 V CA 1.519 63.826 62.300 0.013 0.000 1.158 146 V CB -0.547 31.288 31.823 0.019 0.000 0.764 146 V HN 0.525 nan 8.190 nan 0.000 0.508 147 M N -1.068 118.525 119.600 -0.011 0.000 2.541 147 M HA 0.166 4.647 4.480 0.002 0.000 0.252 147 M C 1.822 178.081 176.300 -0.069 0.000 1.125 147 M CA 1.134 56.413 55.300 -0.035 0.000 1.091 147 M CB -0.365 32.220 32.600 -0.026 0.000 1.420 147 M HN 0.334 nan 8.290 nan 0.000 0.486 148 I N 0.595 121.134 120.570 -0.053 0.000 2.333 148 I HA -0.140 4.031 4.170 0.002 0.000 0.246 148 I C -0.553 175.529 176.117 -0.059 0.000 1.106 148 I CA 1.031 62.288 61.300 -0.072 0.000 1.411 148 I CB -1.864 36.119 38.000 -0.029 0.000 1.082 148 I HN 0.119 nan 8.210 nan 0.000 0.420 149 P HA -0.190 nan 4.420 nan 0.000 0.218 149 P C 0.552 177.849 177.300 -0.005 0.000 1.146 149 P CA 1.795 64.896 63.100 0.002 0.000 0.820 149 P CB 0.148 31.855 31.700 0.012 0.000 0.778 150 D N -4.795 115.583 120.400 -0.036 0.000 2.001 150 D HA 0.024 4.665 4.640 0.002 0.000 0.337 150 D C 1.635 177.889 176.300 -0.077 0.000 1.148 150 D CA -0.014 53.960 54.000 -0.043 0.000 1.057 150 D CB -0.668 40.141 40.800 0.015 0.000 1.884 150 D HN -0.348 nan 8.370 nan 0.000 0.529 151 M N 0.554 120.106 119.600 -0.081 0.000 2.065 151 M HA -0.086 4.395 4.480 0.002 0.000 0.259 151 M C 2.326 178.532 176.300 -0.157 0.000 1.069 151 M CA 1.535 56.779 55.300 -0.093 0.000 1.110 151 M CB -1.035 31.518 32.600 -0.079 0.000 1.328 151 M HN 0.315 nan 8.290 nan 0.000 0.405 152 M N -0.812 118.639 119.600 -0.248 0.000 2.099 152 M HA -0.191 4.290 4.480 0.002 0.000 0.262 152 M C 2.271 178.259 176.300 -0.520 0.000 1.067 152 M CA 1.933 56.917 55.300 -0.527 0.000 1.124 152 M CB -0.289 31.964 32.600 -0.578 0.000 1.353 152 M HN 0.314 nan 8.290 nan 0.000 0.410 153 T N -0.448 113.945 114.554 -0.268 0.000 2.833 153 T HA -0.126 4.225 4.350 0.002 0.000 0.269 153 T C 1.412 176.105 174.700 -0.011 0.000 1.054 153 T CA 2.083 64.113 62.100 -0.116 0.000 1.135 153 T CB -0.225 68.603 68.868 -0.067 0.000 0.869 153 T HN 0.522 nan 8.240 nan 0.000 0.466 154 T N 0.119 114.654 114.554 -0.032 0.000 2.809 154 T HA 0.127 4.478 4.350 0.002 0.000 0.260 154 T C 2.072 176.835 174.700 0.104 0.000 1.039 154 T CA 1.042 63.163 62.100 0.034 0.000 1.141 154 T CB -0.865 67.990 68.868 -0.023 0.000 0.869 154 T HN 0.481 nan 8.240 nan 0.000 0.437 155 G N 1.118 109.959 108.800 0.070 0.000 2.421 155 G HA2 -0.154 3.807 3.960 0.002 0.000 0.216 155 G HA3 -0.154 3.807 3.960 0.002 0.000 0.216 155 G C 1.235 176.326 174.900 0.319 0.000 1.171 155 G CA 0.430 45.619 45.100 0.149 0.000 0.775 155 G HN 0.359 nan 8.290 nan 0.000 0.543 156 F N 0.526 120.496 119.950 0.032 0.000 2.216 156 F HA 0.010 4.538 4.527 0.002 0.000 0.300 156 F C 2.274 178.129 175.800 0.090 0.000 1.085 156 F CA 0.700 58.728 58.000 0.047 0.000 1.326 156 F CB -1.144 37.886 39.000 0.049 0.000 1.027 156 F HN 0.328 nan 8.300 nan 0.000 0.497 157 H N -0.344 118.848 119.070 0.204 0.000 2.456 157 H HA -0.081 4.476 4.556 0.002 0.000 0.296 157 H C 2.346 177.726 175.328 0.086 0.000 1.079 157 H CA 0.963 57.081 56.048 0.117 0.000 1.322 157 H CB -0.128 29.680 29.762 0.077 0.000 1.388 157 H HN 0.312 nan 8.280 nan 0.000 0.538 158 G N 0.081 108.919 108.800 0.062 0.000 2.402 158 G HA2 -0.224 3.737 3.960 0.002 0.000 0.216 158 G HA3 -0.224 3.737 3.960 0.002 0.000 0.216 158 G C 1.871 176.754 174.900 -0.029 0.000 1.162 158 G CA 0.689 45.781 45.100 -0.013 0.000 0.777 158 G HN 0.487 nan 8.290 nan 0.000 0.539 159 A N 0.783 123.606 122.820 0.004 0.000 1.969 159 A HA 0.063 4.384 4.320 0.002 0.000 0.218 159 A C 2.141 179.703 177.584 -0.036 0.000 1.169 159 A CA 1.747 53.770 52.037 -0.024 0.000 0.635 159 A CB -0.266 18.700 19.000 -0.056 0.000 0.810 159 A HN 0.458 nan 8.150 nan 0.000 0.445 160 E N -0.064 120.118 120.200 -0.030 0.000 2.106 160 E HA -0.088 4.263 4.350 0.002 0.000 0.192 160 E C 1.764 178.324 176.600 -0.067 0.000 0.984 160 E CA 1.007 57.391 56.400 -0.026 0.000 0.806 160 E CB -0.249 29.476 29.700 0.041 0.000 0.750 160 E HN 0.614 nan 8.360 nan 0.000 0.458 161 L N 0.412 121.546 121.223 -0.149 0.000 2.291 161 L HA -0.020 4.321 4.340 0.002 0.000 0.214 161 L C 2.330 179.171 176.870 -0.048 0.000 1.120 161 L CA 0.436 55.200 54.840 -0.126 0.000 0.799 161 L CB -0.244 41.694 42.059 -0.202 0.000 0.925 161 L HN 0.109 nan 8.230 nan 0.000 0.446 162 A N -1.352 121.445 122.820 -0.038 0.000 2.209 162 A HA -0.120 4.201 4.320 0.002 0.000 0.212 162 A C 0.502 178.086 177.584 -0.001 0.000 1.158 162 A CA 0.350 52.380 52.037 -0.010 0.000 0.742 162 A CB -0.254 18.742 19.000 -0.008 0.000 0.790 162 A HN 0.469 nan 8.150 nan 0.000 0.472 163 D N -0.582 119.815 120.400 -0.005 0.000 2.697 163 D HA -0.154 4.487 4.640 0.002 0.000 0.235 163 D C -0.308 175.992 176.300 -0.000 0.000 1.167 163 D CA 0.848 54.849 54.000 0.002 0.000 0.656 163 D CB -1.386 39.421 40.800 0.012 0.000 1.025 163 D HN 0.581 nan 8.370 nan 0.000 0.419 164 I N 0.821 121.386 120.570 -0.008 0.000 2.556 164 I HA 0.001 4.173 4.170 0.002 0.000 0.284 164 I C 1.283 177.394 176.117 -0.010 0.000 1.114 164 I CA 0.428 61.722 61.300 -0.010 0.000 1.418 164 I CB 0.592 38.581 38.000 -0.019 0.000 1.394 164 I HN -0.084 nan 8.210 nan 0.000 0.552 165 E N 5.796 125.992 120.200 -0.007 0.000 2.212 165 E HA 0.442 4.793 4.350 0.002 0.000 0.270 165 E C -0.821 175.774 176.600 -0.010 0.000 0.956 165 E CA -1.022 55.374 56.400 -0.007 0.000 0.825 165 E CB 1.892 31.590 29.700 -0.005 0.000 1.167 165 E HN 0.429 nan 8.360 nan 0.000 0.400 166 L N 1.811 123.028 121.223 -0.010 0.000 2.628 166 L HA -0.033 4.308 4.340 0.002 0.000 0.274 166 L C 1.328 178.193 176.870 -0.009 0.000 1.209 166 L CA 1.013 55.846 54.840 -0.011 0.000 0.930 166 L CB -0.411 41.642 42.059 -0.010 0.000 1.183 166 L HN 1.062 nan 8.230 nan 0.000 0.492 167 G N 2.074 110.868 108.800 -0.009 0.000 2.217 167 G HA2 -0.262 3.699 3.960 0.002 0.000 0.246 167 G HA3 -0.262 3.699 3.960 0.002 0.000 0.246 167 G C 0.487 175.385 174.900 -0.004 0.000 0.990 167 G CA -0.021 45.076 45.100 -0.006 0.000 0.627 167 G HN 0.977 nan 8.290 nan 0.000 0.522 168 A N 0.622 123.440 122.820 -0.004 0.000 2.466 168 A HA 0.582 4.903 4.320 0.002 0.000 0.238 168 A C 0.994 178.579 177.584 0.001 0.000 1.074 168 A CA 1.438 53.474 52.037 -0.001 0.000 0.774 168 A CB 0.087 19.087 19.000 -0.001 0.000 1.015 168 A HN 1.791 nan 8.150 nan 0.000 0.498 169 T N -0.128 114.430 114.554 0.006 0.000 2.744 169 T HA 0.569 4.920 4.350 0.002 0.000 0.291 169 T C -0.318 174.389 174.700 0.012 0.000 0.957 169 T CA -0.663 61.443 62.100 0.009 0.000 1.002 169 T CB 0.657 69.532 68.868 0.011 0.000 0.919 169 T HN 0.541 nan 8.240 nan 0.000 0.468 170 V N 2.146 122.068 119.914 0.013 0.000 2.628 170 V HA 0.834 4.955 4.120 0.002 0.000 0.306 170 V C 0.221 176.328 176.094 0.022 0.000 1.045 170 V CA -1.180 61.129 62.300 0.016 0.000 0.905 170 V CB 1.630 33.458 31.823 0.009 0.000 0.997 170 V HN 1.245 nan 8.190 nan 0.000 0.436 171 A N 3.489 126.324 122.820 0.026 0.000 2.331 171 A HA 0.833 5.154 4.320 0.002 0.000 0.320 171 A C -0.902 176.702 177.584 0.033 0.000 1.138 171 A CA -0.541 51.515 52.037 0.032 0.000 0.790 171 A CB 1.528 20.548 19.000 0.033 0.000 1.206 171 A HN 0.685 nan 8.150 nan 0.000 0.470 172 V N 4.125 124.061 119.914 0.038 0.000 2.334 172 V HA 0.283 4.404 4.120 0.002 0.000 0.281 172 V C -0.326 175.792 176.094 0.039 0.000 1.016 172 V CA -0.192 62.132 62.300 0.039 0.000 0.832 172 V CB 1.033 32.883 31.823 0.045 0.000 0.999 172 V HN 0.742 nan 8.190 nan 0.000 0.439 173 L N 5.121 126.361 121.223 0.030 0.000 2.268 173 L HA 0.754 5.095 4.340 0.002 0.000 0.289 173 L C 0.807 177.681 176.870 0.007 0.000 1.064 173 L CA -0.100 54.751 54.840 0.018 0.000 0.824 173 L CB 0.721 42.787 42.059 0.012 0.000 1.202 173 L HN 0.907 nan 8.230 nan 0.000 0.433 174 G N 4.182 112.992 108.800 0.016 0.000 3.421 174 G HA2 -0.133 3.828 3.960 0.002 0.000 0.686 174 G HA3 -0.133 3.828 3.960 0.002 0.000 0.686 174 G C -0.527 174.398 174.900 0.043 0.000 1.056 174 G CA -0.543 44.567 45.100 0.017 0.000 0.891 174 G HN 0.819 nan 8.290 nan 0.000 0.514 175 I N 1.273 121.884 120.570 0.068 0.000 3.010 175 I HA 0.597 4.768 4.170 0.002 0.000 0.330 175 I C 0.916 177.077 176.117 0.073 0.000 1.334 175 I CA -0.293 61.053 61.300 0.077 0.000 0.945 175 I CB 0.262 38.320 38.000 0.098 0.000 2.027 175 I HN 0.616 nan 8.210 nan 0.000 0.564 176 G N 2.665 111.495 108.800 0.050 0.000 2.510 176 G HA2 0.370 4.331 3.960 0.002 0.000 0.280 176 G HA3 0.370 4.331 3.960 0.002 0.000 0.280 176 G C -1.330 173.595 174.900 0.041 0.000 1.386 176 G CA -0.972 44.152 45.100 0.041 0.000 1.047 176 G HN 0.225 nan 8.290 nan 0.000 0.527 177 P HA -0.119 nan 4.420 nan 0.000 0.216 177 P C 1.907 179.208 177.300 0.002 0.000 1.150 177 P CA 1.044 64.158 63.100 0.024 0.000 0.843 177 P CB 0.044 31.750 31.700 0.010 0.000 0.787 178 V N 0.392 120.303 119.914 -0.004 0.000 2.379 178 V HA -0.091 4.030 4.120 0.002 0.000 0.245 178 V C 2.915 179.017 176.094 0.012 0.000 1.044 178 V CA 2.305 64.600 62.300 -0.009 0.000 1.036 178 V CB -1.850 29.964 31.823 -0.015 0.000 0.664 178 V HN 0.162 nan 8.190 nan 0.000 0.453 179 G N -0.080 108.733 108.800 0.022 0.000 2.422 179 G HA2 -0.194 3.767 3.960 0.002 0.000 0.218 179 G HA3 -0.194 3.767 3.960 0.002 0.000 0.218 179 G C 1.586 176.516 174.900 0.050 0.000 1.146 179 G CA 0.808 45.930 45.100 0.037 0.000 0.769 179 G HN 0.462 nan 8.290 nan 0.000 0.547 180 L N -0.097 121.159 121.223 0.055 0.000 2.083 180 L HA -0.043 4.298 4.340 0.002 0.000 0.209 180 L C 3.011 179.838 176.870 -0.072 0.000 1.083 180 L CA 0.640 55.521 54.840 0.069 0.000 0.752 180 L CB -0.296 41.851 42.059 0.147 0.000 0.899 180 L HN 0.148 nan 8.230 nan 0.000 0.433 181 M N -0.647 118.913 119.600 -0.066 0.000 2.254 181 M HA -0.082 4.399 4.480 0.002 0.000 0.265 181 M C 2.535 178.928 176.300 0.156 0.000 1.066 181 M CA 1.592 56.883 55.300 -0.014 0.000 1.123 181 M CB -1.100 31.474 32.600 -0.044 0.000 1.388 181 M HN 0.272 nan 8.290 nan 0.000 0.425 182 A N -0.292 122.588 122.820 0.101 0.000 1.969 182 A HA -0.064 4.257 4.320 0.002 0.000 0.218 182 A C 2.392 180.004 177.584 0.047 0.000 1.169 182 A CA 1.424 53.517 52.037 0.094 0.000 0.635 182 A CB -0.815 18.223 19.000 0.064 0.000 0.810 182 A HN 0.284 nan 8.150 nan 0.000 0.445 183 V N -0.176 119.765 119.914 0.045 0.000 2.307 183 V HA -0.237 3.884 4.120 0.002 0.000 0.245 183 V C 3.059 179.165 176.094 0.021 0.000 1.045 183 V CA 1.944 64.273 62.300 0.048 0.000 1.024 183 V CB -1.233 30.652 31.823 0.103 0.000 0.651 183 V HN 0.596 nan 8.190 nan 0.000 0.449 184 A N 0.443 123.264 122.820 0.002 0.000 1.972 184 A HA -0.083 4.238 4.320 0.002 0.000 0.219 184 A C 2.380 179.859 177.584 -0.175 0.000 1.169 184 A CA 1.909 53.929 52.037 -0.028 0.000 0.635 184 A CB -1.133 17.830 19.000 -0.061 0.000 0.810 184 A HN 0.541 nan 8.150 nan 0.000 0.446 185 G N -0.496 108.166 108.800 -0.229 0.000 2.402 185 G HA2 0.025 3.986 3.960 0.002 0.000 0.216 185 G HA3 0.025 3.986 3.960 0.002 0.000 0.216 185 G C 1.761 176.498 174.900 -0.271 0.000 1.162 185 G CA 1.354 46.147 45.100 -0.511 0.000 0.777 185 G HN 0.772 nan 8.290 nan 0.000 0.539 186 A N 0.780 123.525 122.820 -0.125 0.000 1.908 186 A HA -0.065 4.256 4.320 0.002 0.000 0.218 186 A C 2.215 179.752 177.584 -0.080 0.000 1.181 186 A CA 2.186 54.177 52.037 -0.077 0.000 0.627 186 A CB -0.458 18.524 19.000 -0.030 0.000 0.818 186 A HN 0.402 nan 8.150 nan 0.000 0.445 187 K N -0.337 120.018 120.400 -0.076 0.000 2.097 187 K HA -0.035 4.286 4.320 0.002 0.000 0.206 187 K C 1.673 178.221 176.600 -0.086 0.000 1.049 187 K CA 1.223 57.474 56.287 -0.060 0.000 0.933 187 K CB -0.268 32.210 32.500 -0.037 0.000 0.717 187 K HN 0.498 nan 8.250 nan 0.000 0.442 188 L N 0.504 121.637 121.223 -0.150 0.000 2.465 188 L HA -0.035 4.307 4.340 0.002 0.000 0.224 188 L C 1.814 178.607 176.870 -0.128 0.000 1.145 188 L CA 0.364 55.107 54.840 -0.163 0.000 0.834 188 L CB -0.023 41.858 42.059 -0.297 0.000 0.944 188 L HN 0.052 nan 8.230 nan 0.000 0.451 189 R N -0.082 120.349 120.500 -0.115 0.000 2.334 189 R HA 0.236 4.577 4.340 0.002 0.000 0.216 189 R C 1.138 177.408 176.300 -0.049 0.000 0.905 189 R CA 0.641 56.695 56.100 -0.077 0.000 1.064 189 R CB 0.362 30.618 30.300 -0.074 0.000 1.046 189 R HN 0.320 nan 8.270 nan 0.000 0.508 190 G N 0.328 109.100 108.800 -0.047 0.000 2.144 190 G HA2 -0.259 3.702 3.960 0.002 0.000 0.218 190 G HA3 -0.259 3.702 3.960 0.002 0.000 0.218 190 G C 0.323 175.208 174.900 -0.025 0.000 0.988 190 G CA 0.027 45.108 45.100 -0.032 0.000 0.659 190 G HN 0.527 nan 8.290 nan 0.000 0.522 191 A N -0.099 122.704 122.820 -0.027 0.000 2.483 191 A HA 0.672 4.993 4.320 0.002 0.000 0.238 191 A C 1.572 179.149 177.584 -0.012 0.000 1.070 191 A CA 1.433 53.459 52.037 -0.017 0.000 0.770 191 A CB 0.427 19.417 19.000 -0.016 0.000 1.008 191 A HN 1.508 nan 8.150 nan 0.000 0.497 192 G N 0.638 109.434 108.800 -0.006 0.000 2.726 192 G HA2 0.195 4.156 3.960 0.002 0.000 0.221 192 G HA3 0.195 4.156 3.960 0.002 0.000 0.221 192 G C 0.748 175.648 174.900 0.000 0.000 1.327 192 G CA 0.016 45.113 45.100 -0.004 0.000 0.884 192 G HN 0.810 nan 8.290 nan 0.000 0.581 193 R N 0.323 120.825 120.500 0.004 0.000 2.265 193 R HA 0.532 4.873 4.340 0.002 0.000 0.314 193 R C -1.078 175.230 176.300 0.012 0.000 1.053 193 R CA -0.237 55.868 56.100 0.009 0.000 0.931 193 R CB 0.377 30.683 30.300 0.010 0.000 1.024 193 R HN 0.197 nan 8.270 nan 0.000 0.457 194 I N 6.624 127.204 120.570 0.017 0.000 2.410 194 I HA 0.308 4.479 4.170 0.002 0.000 0.286 194 I C -0.390 175.746 176.117 0.032 0.000 1.009 194 I CA -0.656 60.658 61.300 0.023 0.000 1.111 194 I CB 1.891 39.907 38.000 0.025 0.000 1.262 194 I HN 0.502 nan 8.210 nan 0.000 0.443 195 I N 5.642 126.232 120.570 0.034 0.000 2.354 195 I HA 0.574 4.745 4.170 0.002 0.000 0.292 195 I C 0.254 176.400 176.117 0.048 0.000 0.989 195 I CA -0.418 60.906 61.300 0.040 0.000 1.188 195 I CB 1.715 39.737 38.000 0.037 0.000 1.342 195 I HN 0.584 nan 8.210 nan 0.000 0.457 196 A N 6.552 129.407 122.820 0.057 0.000 2.318 196 A HA 0.750 5.071 4.320 0.002 0.000 0.324 196 A C -0.655 176.976 177.584 0.078 0.000 1.170 196 A CA -0.503 51.575 52.037 0.068 0.000 0.810 196 A CB 1.248 20.295 19.000 0.079 0.000 1.198 196 A HN 0.458 nan 8.150 nan 0.000 0.484 197 V N 2.478 122.444 119.914 0.086 0.000 2.347 197 V HA 0.777 4.898 4.120 0.002 0.000 0.280 197 V C 0.715 176.908 176.094 0.165 0.000 1.021 197 V CA 0.618 62.989 62.300 0.119 0.000 0.847 197 V CB 0.730 32.608 31.823 0.091 0.000 0.990 197 V HN 1.384 nan 8.190 nan 0.000 0.444 198 G N 3.042 111.979 108.800 0.229 0.000 2.561 198 G HA2 0.598 4.559 3.960 0.002 0.000 0.310 198 G HA3 0.598 4.559 3.960 0.002 0.000 0.310 198 G C 0.025 175.030 174.900 0.175 0.000 1.292 198 G CA 0.354 45.625 45.100 0.284 0.000 0.811 198 G HN 0.763 nan 8.290 nan 0.000 0.482 199 S N -1.607 114.137 115.700 0.073 0.000 3.552 199 S HA 0.264 4.735 4.470 0.002 0.000 0.251 199 S C 0.584 175.157 174.600 -0.045 0.000 1.119 199 S CA -0.271 57.864 58.200 -0.107 0.000 0.830 199 S CB 0.152 63.133 63.200 -0.365 0.000 0.946 199 S HN 0.542 nan 8.310 nan 0.000 0.470 200 R N 2.893 123.393 120.500 -0.001 0.000 2.486 200 R HA 0.158 4.499 4.340 0.002 0.000 0.303 200 R C -1.998 174.309 176.300 0.012 0.000 0.958 200 R CA -0.844 55.260 56.100 0.006 0.000 1.077 200 R CB -0.143 30.172 30.300 0.025 0.000 0.921 200 R HN 0.297 nan 8.270 nan 0.000 0.406 201 P HA -0.235 nan 4.420 nan 0.000 0.216 201 P C 1.187 178.494 177.300 0.010 0.000 1.154 201 P CA 1.082 64.184 63.100 0.003 0.000 0.865 201 P CB 0.167 31.864 31.700 -0.005 0.000 0.789 202 V N -0.895 119.027 119.914 0.013 0.000 2.287 202 V HA -0.305 3.816 4.120 0.002 0.000 0.248 202 V C 2.512 178.624 176.094 0.030 0.000 1.053 202 V CA 2.165 64.473 62.300 0.014 0.000 1.027 202 V CB -1.765 30.071 31.823 0.022 0.000 0.646 202 V HN 0.218 nan 8.190 nan 0.000 0.447 203 C N -0.460 118.868 119.300 0.046 0.000 2.440 203 C HA -0.062 4.399 4.460 0.002 0.000 0.278 203 C C 2.805 177.840 174.990 0.075 0.000 1.295 203 C CA 0.581 59.641 59.018 0.071 0.000 1.738 203 C CB -0.890 26.896 27.740 0.076 0.000 1.987 203 C HN 0.447 nan 8.230 nan 0.000 0.492 204 V N 1.477 121.424 119.914 0.055 0.000 2.287 204 V HA -0.244 3.877 4.120 0.002 0.000 0.248 204 V C 2.215 178.339 176.094 0.050 0.000 1.053 204 V CA 2.284 64.616 62.300 0.052 0.000 1.027 204 V CB -0.698 31.144 31.823 0.032 0.000 0.646 204 V HN 0.522 nan 8.190 nan 0.000 0.447 205 D N 0.317 120.735 120.400 0.031 0.000 2.117 205 D HA -0.144 4.497 4.640 0.002 0.000 0.197 205 D C 2.247 178.563 176.300 0.028 0.000 0.987 205 D CA 1.712 55.722 54.000 0.017 0.000 0.829 205 D CB -0.229 40.563 40.800 -0.014 0.000 0.961 205 D HN 0.454 nan 8.370 nan 0.000 0.460 206 A N 1.368 124.207 122.820 0.032 0.000 1.902 206 A HA -0.087 4.234 4.320 0.002 0.000 0.217 206 A C 2.366 180.043 177.584 0.155 0.000 1.181 206 A CA 2.244 54.309 52.037 0.046 0.000 0.623 206 A CB -0.665 18.408 19.000 0.121 0.000 0.818 206 A HN 0.246 nan 8.150 nan 0.000 0.443 207 A N -0.025 122.899 122.820 0.173 0.000 1.883 207 A HA -0.206 4.115 4.320 0.002 0.000 0.217 207 A C 2.121 179.795 177.584 0.150 0.000 1.186 207 A CA 1.934 54.086 52.037 0.192 0.000 0.624 207 A CB -0.490 18.590 19.000 0.133 0.000 0.822 207 A HN 0.560 nan 8.150 nan 0.000 0.444 208 K N -1.829 118.630 120.400 0.099 0.000 2.057 208 K HA -0.170 4.151 4.320 0.002 0.000 0.207 208 K C 2.002 178.636 176.600 0.058 0.000 1.049 208 K CA 1.683 58.012 56.287 0.070 0.000 0.931 208 K CB -0.405 32.127 32.500 0.053 0.000 0.714 208 K HN 0.615 nan 8.250 nan 0.000 0.440 209 Y N 0.365 120.608 120.300 -0.094 0.000 2.181 209 Y HA -0.266 4.285 4.550 0.002 0.000 0.288 209 Y C 1.628 177.427 175.900 -0.168 0.000 1.146 209 Y CA 1.504 59.489 58.100 -0.191 0.000 1.164 209 Y CB -0.185 38.059 38.460 -0.361 0.000 0.982 209 Y HN 0.029 nan 8.280 nan 0.000 0.515 210 Y N -0.324 119.990 120.300 0.024 0.000 2.561 210 Y HA 0.197 4.748 4.550 0.002 0.000 0.291 210 Y C 2.075 177.937 175.900 -0.064 0.000 1.141 210 Y CA 0.727 58.800 58.100 -0.045 0.000 1.303 210 Y CB -0.017 38.496 38.460 0.088 0.000 1.015 210 Y HN 0.301 nan 8.280 nan 0.000 0.547 211 G N -1.578 107.268 108.800 0.076 0.000 2.425 211 G HA2 -0.031 3.930 3.960 0.002 0.000 0.177 211 G HA3 -0.031 3.930 3.960 0.002 0.000 0.177 211 G C 0.198 175.124 174.900 0.044 0.000 0.999 211 G CA -0.439 44.684 45.100 0.038 0.000 0.723 211 G HN 0.452 nan 8.290 nan 0.000 0.491 212 A N 1.257 124.118 122.820 0.069 0.000 2.524 212 A HA 0.552 4.873 4.320 0.002 0.000 0.250 212 A C 1.592 179.200 177.584 0.040 0.000 1.078 212 A CA 1.637 53.710 52.037 0.059 0.000 0.761 212 A CB 0.186 19.231 19.000 0.076 0.000 1.012 212 A HN 1.260 nan 8.150 nan 0.000 0.500 213 T N -0.493 114.080 114.554 0.031 0.000 3.051 213 T HA 0.220 4.571 4.350 0.002 0.000 0.255 213 T C -0.033 174.682 174.700 0.025 0.000 1.085 213 T CA 0.958 63.072 62.100 0.023 0.000 1.109 213 T CB -0.224 68.654 68.868 0.017 0.000 0.921 213 T HN 0.631 nan 8.240 nan 0.000 0.488 214 D N 0.311 120.729 120.400 0.031 0.000 2.857 214 D HA 0.535 5.176 4.640 0.002 0.000 0.227 214 D C -1.280 175.044 176.300 0.039 0.000 1.192 214 D CA -0.646 53.373 54.000 0.031 0.000 0.857 214 D CB 1.830 42.647 40.800 0.028 0.000 1.645 214 D HN 0.029 nan 8.370 nan 0.000 0.482 215 I N 1.921 122.514 120.570 0.039 0.000 2.406 215 I HA 0.399 4.570 4.170 0.002 0.000 0.290 215 I C -0.580 175.565 176.117 0.046 0.000 0.999 215 I CA -0.836 60.492 61.300 0.046 0.000 1.124 215 I CB 1.494 39.519 38.000 0.042 0.000 1.289 215 I HN 0.198 nan 8.210 nan 0.000 0.441 216 V N 6.675 126.626 119.914 0.062 0.000 2.417 216 V HA 0.366 4.487 4.120 0.002 0.000 0.291 216 V C 0.215 176.366 176.094 0.094 0.000 1.024 216 V CA -0.726 61.615 62.300 0.069 0.000 0.861 216 V CB 1.966 33.834 31.823 0.075 0.000 0.985 216 V HN 0.756 nan 8.190 nan 0.000 0.436 217 N N 3.858 122.596 118.700 0.062 0.000 2.424 217 N HA 0.269 5.010 4.740 0.002 0.000 0.271 217 N C -0.817 174.715 175.510 0.035 0.000 0.985 217 N CA -0.603 52.459 53.050 0.020 0.000 0.921 217 N CB 1.377 39.829 38.487 -0.059 0.000 1.149 217 N HN 0.718 nan 8.380 nan 0.000 0.492 218 Y N 4.053 124.363 120.300 0.017 0.000 2.517 218 Y HA 0.256 4.807 4.550 0.002 0.000 0.341 218 Y C 0.923 176.830 175.900 0.012 0.000 1.247 218 Y CA -0.310 57.800 58.100 0.015 0.000 1.774 218 Y CB 0.162 38.632 38.460 0.017 0.000 1.641 218 Y HN 0.572 nan 8.280 nan 0.000 0.457 219 K N 1.689 122.077 120.400 -0.020 0.000 2.469 219 K HA -0.054 4.268 4.320 0.002 0.000 0.143 219 K C -0.176 176.415 176.600 -0.014 0.000 2.062 219 K CA 0.764 57.020 56.287 -0.052 0.000 1.292 219 K CB -0.412 32.006 32.500 -0.136 0.000 2.267 219 K HN 0.592 nan 8.250 nan 0.000 0.535 220 D N 1.419 121.815 120.400 -0.007 0.000 2.363 220 D HA 0.196 4.837 4.640 0.002 0.000 0.226 220 D C 0.752 177.064 176.300 0.020 0.000 1.020 220 D CA 1.327 55.330 54.000 0.004 0.000 0.892 220 D CB 0.702 41.505 40.800 0.005 0.000 0.900 220 D HN 0.565 nan 8.370 nan 0.000 0.531 221 G N -0.440 108.381 108.800 0.035 0.000 2.369 221 G HA2 0.067 4.028 3.960 0.002 0.000 0.295 221 G HA3 0.067 4.028 3.960 0.002 0.000 0.295 221 G C -2.939 171.999 174.900 0.062 0.000 1.298 221 G CA -1.278 43.847 45.100 0.041 0.000 0.940 221 G HN -0.219 nan 8.290 nan 0.000 0.536 222 P HA 0.380 nan 4.420 nan 0.000 0.271 222 P C 1.255 178.591 177.300 0.059 0.000 1.216 222 P CA -0.455 62.679 63.100 0.057 0.000 0.776 222 P CB 0.628 32.351 31.700 0.039 0.000 0.881 223 I N 2.402 123.011 120.570 0.065 0.000 2.069 223 I HA -0.304 3.867 4.170 0.002 0.000 0.237 223 I C 2.354 178.498 176.117 0.044 0.000 1.053 223 I CA 1.625 62.961 61.300 0.061 0.000 1.311 223 I CB -0.729 37.298 38.000 0.045 0.000 1.030 223 I HN 0.506 nan 8.210 nan 0.000 0.398 224 E N 0.905 121.126 120.200 0.035 0.000 2.114 224 E HA -0.297 4.054 4.350 0.002 0.000 0.199 224 E C 2.117 178.736 176.600 0.030 0.000 1.008 224 E CA 2.077 58.495 56.400 0.031 0.000 0.810 224 E CB -0.838 28.878 29.700 0.026 0.000 0.739 224 E HN 0.440 nan 8.360 nan 0.000 0.456 225 S N 0.734 116.452 115.700 0.031 0.000 2.356 225 S HA -0.182 4.289 4.470 0.002 0.000 0.223 225 S C 2.113 176.730 174.600 0.029 0.000 1.032 225 S CA 1.482 59.698 58.200 0.028 0.000 1.005 225 S CB -0.091 63.125 63.200 0.027 0.000 0.867 225 S HN 0.376 nan 8.310 nan 0.000 0.449 226 Q N 0.209 120.029 119.800 0.034 0.000 2.050 226 Q HA -0.046 4.295 4.340 0.002 0.000 0.202 226 Q C 2.272 178.290 176.000 0.032 0.000 0.980 226 Q CA 1.715 57.538 55.803 0.033 0.000 0.840 226 Q CB -0.323 28.440 28.738 0.041 0.000 0.898 226 Q HN 0.577 nan 8.270 nan 0.000 0.424 227 I N 0.326 120.917 120.570 0.034 0.000 2.179 227 I HA -0.285 3.886 4.170 0.002 0.000 0.242 227 I C 2.348 178.481 176.117 0.027 0.000 1.088 227 I CA 0.842 62.161 61.300 0.032 0.000 1.357 227 I CB -0.285 37.735 38.000 0.034 0.000 1.051 227 I HN 0.303 nan 8.210 nan 0.000 0.409 228 M N 0.273 119.888 119.600 0.026 0.000 2.149 228 M HA -0.244 4.237 4.480 0.002 0.000 0.261 228 M C 2.111 178.423 176.300 0.020 0.000 1.064 228 M CA 1.603 56.917 55.300 0.023 0.000 1.102 228 M CB -1.714 30.900 32.600 0.023 0.000 1.369 228 M HN 0.409 nan 8.290 nan 0.000 0.408 229 N N 0.709 119.422 118.700 0.021 0.000 2.058 229 N HA -0.139 4.602 4.740 0.002 0.000 0.191 229 N C 1.855 177.375 175.510 0.017 0.000 1.037 229 N CA 1.204 54.265 53.050 0.018 0.000 0.848 229 N CB -0.041 38.457 38.487 0.018 0.000 1.021 229 N HN 0.321 nan 8.380 nan 0.000 0.422 230 L N 0.476 121.710 121.223 0.020 0.000 2.127 230 L HA -0.140 4.201 4.340 0.002 0.000 0.211 230 L C 1.993 178.873 176.870 0.017 0.000 1.089 230 L CA 1.694 56.545 54.840 0.019 0.000 0.757 230 L CB -0.517 41.555 42.059 0.022 0.000 0.899 230 L HN 0.414 nan 8.230 nan 0.000 0.434 231 T N -4.537 110.028 114.554 0.017 0.000 3.122 231 T HA 0.121 4.472 4.350 0.002 0.000 0.250 231 T C 0.499 175.207 174.700 0.013 0.000 1.067 231 T CA -0.299 61.810 62.100 0.016 0.000 0.966 231 T CB -0.005 68.873 68.868 0.017 0.000 1.002 231 T HN 0.358 nan 8.240 nan 0.000 0.542 232 E N 0.532 120.740 120.200 0.013 0.000 2.389 232 E HA -0.207 4.144 4.350 0.002 0.000 0.243 232 E C 1.090 177.697 176.600 0.012 0.000 1.154 232 E CA 0.247 56.654 56.400 0.011 0.000 0.723 232 E CB -1.897 27.808 29.700 0.009 0.000 1.261 232 E HN 0.872 nan 8.360 nan 0.000 0.390 233 G N -0.151 108.657 108.800 0.014 0.000 2.189 233 G HA2 -0.444 3.517 3.960 0.002 0.000 0.267 233 G HA3 -0.444 3.517 3.960 0.002 0.000 0.267 233 G C 0.885 175.793 174.900 0.014 0.000 0.975 233 G CA 1.074 46.182 45.100 0.014 0.000 0.644 233 G HN 0.413 nan 8.290 nan 0.000 0.537 234 K N 0.271 120.679 120.400 0.014 0.000 2.116 234 K HA 0.383 4.704 4.320 0.002 0.000 0.203 234 K C 1.712 178.322 176.600 0.017 0.000 1.052 234 K CA 0.797 57.091 56.287 0.013 0.000 0.952 234 K CB -0.115 32.391 32.500 0.010 0.000 0.729 234 K HN 1.546 nan 8.250 nan 0.000 0.446 235 G N 0.742 109.554 108.800 0.019 0.000 2.698 235 G HA2 -0.210 3.751 3.960 0.002 0.000 0.225 235 G HA3 -0.210 3.751 3.960 0.002 0.000 0.225 235 G C -0.468 174.445 174.900 0.023 0.000 1.345 235 G CA -0.466 44.648 45.100 0.024 0.000 0.871 235 G HN 0.286 nan 8.290 nan 0.000 0.540 236 V N -2.837 117.092 119.914 0.026 0.000 2.850 236 V HA 0.771 4.892 4.120 0.002 0.000 0.315 236 V C 0.934 177.043 176.094 0.025 0.000 1.064 236 V CA 0.322 62.637 62.300 0.025 0.000 0.979 236 V CB 1.945 33.785 31.823 0.027 0.000 1.039 236 V HN 0.722 nan 8.190 nan 0.000 0.452 237 D N 1.724 122.136 120.400 0.020 0.000 2.183 237 D HA 0.247 4.888 4.640 0.002 0.000 0.203 237 D C 0.688 177.002 176.300 0.025 0.000 0.969 237 D CA 1.968 55.980 54.000 0.019 0.000 0.842 237 D CB 0.786 41.593 40.800 0.012 0.000 0.957 237 D HN 0.947 nan 8.370 nan 0.000 0.484 238 A N -0.270 122.565 122.820 0.025 0.000 2.594 238 A HA 0.687 5.008 4.320 0.002 0.000 0.295 238 A C -1.610 175.991 177.584 0.029 0.000 1.071 238 A CA -0.355 51.698 52.037 0.028 0.000 0.685 238 A CB 1.999 21.011 19.000 0.019 0.000 1.285 238 A HN 0.034 nan 8.150 nan 0.000 0.405 239 A N 1.229 124.069 122.820 0.034 0.000 2.374 239 A HA 0.753 5.074 4.320 0.002 0.000 0.305 239 A C -0.998 176.606 177.584 0.033 0.000 1.053 239 A CA -0.300 51.758 52.037 0.035 0.000 0.726 239 A CB 0.649 19.673 19.000 0.040 0.000 1.229 239 A HN 0.773 nan 8.150 nan 0.000 0.431 240 I N 3.239 123.828 120.570 0.031 0.000 2.362 240 I HA 0.324 4.496 4.170 0.002 0.000 0.289 240 I C -0.594 175.543 176.117 0.033 0.000 0.994 240 I CA -0.342 60.975 61.300 0.029 0.000 1.158 240 I CB 1.581 39.596 38.000 0.024 0.000 1.315 240 I HN 0.509 nan 8.210 nan 0.000 0.451 241 I N 6.061 126.655 120.570 0.040 0.000 2.301 241 I HA 0.292 4.463 4.170 0.002 0.000 0.292 241 I C 0.868 176.985 176.117 0.001 0.000 1.046 241 I CA 0.116 61.439 61.300 0.038 0.000 1.282 241 I CB 1.308 39.364 38.000 0.095 0.000 1.409 241 I HN 0.710 nan 8.210 nan 0.000 0.484 242 A N 5.135 127.947 122.820 -0.013 0.000 2.564 242 A HA 0.734 5.055 4.320 0.002 0.000 0.279 242 A C 0.589 178.139 177.584 -0.056 0.000 1.232 242 A CA 0.027 52.047 52.037 -0.028 0.000 0.950 242 A CB 0.238 19.240 19.000 0.002 0.000 1.138 242 A HN 0.839 nan 8.150 nan 0.000 0.526 243 G N -2.534 106.215 108.800 -0.085 0.000 2.316 243 G HA2 0.640 4.601 3.960 0.002 0.000 0.296 243 G HA3 0.640 4.601 3.960 0.002 0.000 0.296 243 G C -0.124 174.721 174.900 -0.092 0.000 1.399 243 G CA 0.285 45.325 45.100 -0.099 0.000 0.833 243 G HN 2.025 nan 8.290 nan 0.000 0.565 244 G N -0.531 108.219 108.800 -0.083 0.000 2.462 244 G HA2 0.267 4.228 3.960 0.002 0.000 0.685 244 G HA3 0.267 4.228 3.960 0.002 0.000 0.685 244 G C -0.621 174.300 174.900 0.035 0.000 1.295 244 G CA -0.064 45.007 45.100 -0.049 0.000 0.941 244 G HN 1.032 nan 8.290 nan 0.000 0.554 245 N N -0.456 118.281 118.700 0.062 0.000 2.418 245 N HA 0.571 5.312 4.740 0.002 0.000 0.283 245 N C 1.874 177.515 175.510 0.219 0.000 1.267 245 N CA 0.281 53.400 53.050 0.116 0.000 0.975 245 N CB 0.745 39.250 38.487 0.031 0.000 1.167 245 N HN 1.152 nan 8.380 nan 0.000 0.581 246 A N 0.178 123.056 122.820 0.096 0.000 1.940 246 A HA -0.211 4.110 4.320 0.002 0.000 0.219 246 A C 1.302 178.818 177.584 -0.112 0.000 1.176 246 A CA 2.206 54.176 52.037 -0.113 0.000 0.631 246 A CB -0.797 18.111 19.000 -0.153 0.000 0.814 246 A HN 0.812 nan 8.150 nan 0.000 0.446 247 D N -0.579 119.794 120.400 -0.046 0.000 2.350 247 D HA -0.092 4.549 4.640 0.002 0.000 0.216 247 D C 1.286 177.571 176.300 -0.026 0.000 0.968 247 D CA 0.627 54.600 54.000 -0.046 0.000 0.894 247 D CB -0.415 40.365 40.800 -0.033 0.000 0.909 247 D HN 0.350 nan 8.370 nan 0.000 0.520 248 I N -0.147 120.433 120.570 0.018 0.000 2.614 248 I HA -0.089 4.082 4.170 0.002 0.000 0.258 248 I C 1.960 178.095 176.117 0.030 0.000 1.189 248 I CA 0.710 62.031 61.300 0.036 0.000 1.462 248 I CB -0.211 37.841 38.000 0.087 0.000 1.092 248 I HN 0.018 nan 8.210 nan 0.000 0.442 249 M N 0.574 120.168 119.600 -0.011 0.000 2.132 249 M HA -0.077 4.404 4.480 0.002 0.000 0.263 249 M C 2.238 178.501 176.300 -0.062 0.000 1.065 249 M CA 2.175 57.441 55.300 -0.057 0.000 1.122 249 M CB -0.765 31.728 32.600 -0.178 0.000 1.365 249 M HN 0.245 nan 8.290 nan 0.000 0.411 250 A N -1.110 121.671 122.820 -0.066 0.000 1.877 250 A HA -0.164 4.157 4.320 0.002 0.000 0.216 250 A C 2.205 179.779 177.584 -0.016 0.000 1.186 250 A CA 2.381 54.388 52.037 -0.050 0.000 0.620 250 A CB -1.478 17.495 19.000 -0.046 0.000 0.822 250 A HN 0.570 nan 8.150 nan 0.000 0.443 251 T N 0.422 114.970 114.554 -0.008 0.000 2.720 251 T HA -0.078 4.273 4.350 0.002 0.000 0.268 251 T C 2.204 176.914 174.700 0.017 0.000 1.037 251 T CA 1.727 63.831 62.100 0.006 0.000 1.144 251 T CB -0.502 68.367 68.868 0.002 0.000 0.864 251 T HN 0.620 nan 8.240 nan 0.000 0.444 252 A N 1.003 123.834 122.820 0.018 0.000 1.877 252 A HA -0.065 4.256 4.320 0.002 0.000 0.216 252 A C 2.600 180.208 177.584 0.041 0.000 1.186 252 A CA 1.525 53.580 52.037 0.031 0.000 0.620 252 A CB -1.043 17.977 19.000 0.035 0.000 0.822 252 A HN 0.364 nan 8.150 nan 0.000 0.443 253 V N 0.244 120.178 119.914 0.033 0.000 2.407 253 V HA -0.265 3.856 4.120 0.002 0.000 0.248 253 V C 2.334 178.478 176.094 0.082 0.000 1.055 253 V CA 2.295 64.637 62.300 0.071 0.000 1.049 253 V CB -0.717 31.132 31.823 0.044 0.000 0.662 253 V HN 0.550 nan 8.190 nan 0.000 0.455 254 K N 0.326 120.758 120.400 0.054 0.000 2.283 254 K HA -0.026 4.295 4.320 0.002 0.000 0.202 254 K C 1.877 178.505 176.600 0.047 0.000 1.048 254 K CA 1.656 57.973 56.287 0.050 0.000 0.948 254 K CB -0.166 32.355 32.500 0.034 0.000 0.742 254 K HN 0.695 nan 8.250 nan 0.000 0.458 255 I N -1.844 118.753 120.570 0.045 0.000 3.941 255 I HA 0.062 4.233 4.170 0.002 0.000 0.321 255 I C 0.514 176.657 176.117 0.044 0.000 1.284 255 I CA -0.517 60.807 61.300 0.041 0.000 1.226 255 I CB 0.312 38.334 38.000 0.036 0.000 1.045 255 I HN -0.270 nan 8.210 nan 0.000 0.420 256 V N 1.637 121.584 119.914 0.055 0.000 2.498 256 V HA 0.364 4.485 4.120 0.002 0.000 0.279 256 V C 0.422 176.549 176.094 0.055 0.000 1.048 256 V CA -0.954 61.379 62.300 0.056 0.000 0.967 256 V CB 0.778 32.642 31.823 0.069 0.000 0.988 256 V HN 0.416 nan 8.190 nan 0.000 0.473 257 K N 3.888 124.314 120.400 0.042 0.000 2.276 257 K HA 0.421 4.742 4.320 0.002 0.000 0.259 257 K C -2.629 173.994 176.600 0.038 0.000 1.001 257 K CA -1.396 54.911 56.287 0.034 0.000 0.927 257 K CB -0.255 32.258 32.500 0.022 0.000 0.969 257 K HN 0.461 nan 8.250 nan 0.000 0.490 258 P HA -0.041 nan 4.420 nan 0.000 0.262 258 P C 0.471 177.786 177.300 0.025 0.000 1.182 258 P CA 1.280 64.396 63.100 0.027 0.000 0.761 258 P CB 0.552 32.258 31.700 0.010 0.000 0.795 259 G N 1.767 110.598 108.800 0.052 0.000 2.175 259 G HA2 -0.154 3.807 3.960 0.002 0.000 0.244 259 G HA3 -0.154 3.807 3.960 0.002 0.000 0.244 259 G C 0.622 175.550 174.900 0.047 0.000 0.982 259 G CA -0.190 44.936 45.100 0.043 0.000 0.641 259 G HN 0.879 nan 8.290 nan 0.000 0.527 260 G N -0.934 107.899 108.800 0.055 0.000 2.588 260 G HA2 0.625 4.586 3.960 0.002 0.000 0.281 260 G HA3 0.625 4.586 3.960 0.002 0.000 0.281 260 G C -0.145 174.798 174.900 0.071 0.000 1.236 260 G CA 0.632 45.765 45.100 0.054 0.000 0.969 260 G HN 0.712 nan 8.290 nan 0.000 0.504 261 T N -0.068 114.523 114.554 0.061 0.000 2.863 261 T HA 0.526 4.877 4.350 0.002 0.000 0.285 261 T C -0.347 174.390 174.700 0.061 0.000 1.009 261 T CA -0.166 61.973 62.100 0.066 0.000 0.989 261 T CB 1.597 70.493 68.868 0.047 0.000 1.004 261 T HN 0.315 nan 8.240 nan 0.000 0.455 262 I N 2.309 122.921 120.570 0.069 0.000 2.382 262 I HA 0.563 4.734 4.170 0.002 0.000 0.285 262 I C -0.007 176.139 176.117 0.047 0.000 1.007 262 I CA -0.902 60.433 61.300 0.059 0.000 1.142 262 I CB 1.214 39.252 38.000 0.064 0.000 1.289 262 I HN 0.688 nan 8.210 nan 0.000 0.453 263 A N 5.198 128.039 122.820 0.035 0.000 2.258 263 A HA 0.555 4.876 4.320 0.002 0.000 0.316 263 A C -0.574 177.031 177.584 0.035 0.000 1.279 263 A CA -0.531 51.518 52.037 0.020 0.000 0.876 263 A CB 0.656 19.649 19.000 -0.011 0.000 1.170 263 A HN 0.727 nan 8.150 nan 0.000 0.520 264 N N 1.428 120.162 118.700 0.056 0.000 2.400 264 N HA 0.475 5.216 4.740 0.002 0.000 0.288 264 N C 0.111 175.661 175.510 0.067 0.000 1.024 264 N CA -0.203 52.898 53.050 0.085 0.000 0.894 264 N CB 1.682 40.273 38.487 0.172 0.000 1.173 264 N HN 0.543 nan 8.380 nan 0.000 0.487 265 V N -0.262 119.674 119.914 0.037 0.000 3.337 265 V HA 0.419 4.540 4.120 0.002 0.000 0.307 265 V C 0.172 176.251 176.094 -0.025 0.000 1.505 265 V CA -0.647 61.672 62.300 0.031 0.000 1.072 265 V CB -0.751 31.098 31.823 0.044 0.000 0.929 265 V HN 0.603 nan 8.190 nan 0.000 0.455 266 N N 1.377 120.015 118.700 -0.103 0.000 2.514 266 N HA 0.207 4.948 4.740 0.002 0.000 0.277 266 N C -0.914 174.420 175.510 -0.293 0.000 1.126 266 N CA -0.420 52.468 53.050 -0.269 0.000 0.978 266 N CB 0.817 38.994 38.487 -0.517 0.000 1.106 266 N HN 0.418 nan 8.380 nan 0.000 0.461 267 Y N 4.902 125.014 120.300 -0.313 0.000 2.518 267 Y HA 0.364 4.916 4.550 0.002 0.000 0.344 267 Y C -1.174 174.624 175.900 -0.169 0.000 0.982 267 Y CA -1.636 56.375 58.100 -0.148 0.000 1.234 267 Y CB -0.663 37.784 38.460 -0.021 0.000 1.114 267 Y HN 0.368 nan 8.280 nan 0.000 0.515 268 F N 4.536 124.563 119.950 0.129 0.000 2.466 268 F HA 0.312 4.840 4.527 0.002 0.000 0.363 268 F C 1.389 177.043 175.800 -0.243 0.000 1.109 268 F CA 0.382 58.339 58.000 -0.072 0.000 1.161 268 F CB 0.997 39.991 39.000 -0.009 0.000 1.117 268 F HN 0.720 nan 8.300 nan 0.000 0.539 269 G N 2.539 111.145 108.800 -0.324 0.000 2.796 269 G HA2 0.091 4.052 3.960 0.002 0.000 0.210 269 G HA3 0.091 4.052 3.960 0.002 0.000 0.210 269 G C 0.292 175.079 174.900 -0.188 0.000 1.146 269 G CA -0.025 44.823 45.100 -0.420 0.000 0.779 269 G HN 0.521 nan 8.290 nan 0.000 0.535 270 E N -1.106 119.027 120.200 -0.112 0.000 2.320 270 E HA 0.551 4.902 4.350 0.002 0.000 0.264 270 E C 0.041 176.624 176.600 -0.029 0.000 0.923 270 E CA -0.373 55.989 56.400 -0.064 0.000 0.796 270 E CB 2.345 32.002 29.700 -0.072 0.000 1.262 270 E HN 0.332 nan 8.360 nan 0.000 0.428 271 G N 0.830 109.609 108.800 -0.035 0.000 2.662 271 G HA2 -0.215 3.746 3.960 0.002 0.000 0.686 271 G HA3 -0.215 3.746 3.960 0.002 0.000 0.686 271 G C 0.063 174.937 174.900 -0.044 0.000 1.271 271 G CA 0.065 45.138 45.100 -0.045 0.000 0.816 271 G HN 0.663 nan 8.290 nan 0.000 0.608 272 E N -1.501 118.668 120.200 -0.052 0.000 2.206 272 E HA 0.395 4.746 4.350 0.002 0.000 0.195 272 E C 1.193 177.754 176.600 -0.066 0.000 0.935 272 E CA 1.102 57.473 56.400 -0.047 0.000 0.875 272 E CB 0.516 30.192 29.700 -0.040 0.000 0.841 272 E HN 1.397 nan 8.360 nan 0.000 0.477 273 V N -0.438 119.422 119.914 -0.089 0.000 2.876 273 V HA 0.502 4.623 4.120 0.002 0.000 0.312 273 V C -0.722 175.272 176.094 -0.165 0.000 1.085 273 V CA -1.102 61.128 62.300 -0.116 0.000 0.945 273 V CB 1.739 33.503 31.823 -0.099 0.000 1.017 273 V HN 0.023 nan 8.190 nan 0.000 0.428 274 L N 4.888 125.980 121.223 -0.218 0.000 2.264 274 L HA 0.541 4.882 4.340 0.002 0.000 0.289 274 L C -2.016 174.715 176.870 -0.232 0.000 1.044 274 L CA -1.469 53.196 54.840 -0.293 0.000 0.807 274 L CB 1.665 43.472 42.059 -0.419 0.000 1.192 274 L HN 0.570 nan 8.230 nan 0.000 0.425 275 P HA 0.149 nan 4.420 nan 0.000 0.276 275 P C -0.792 176.393 177.300 -0.191 0.000 1.235 275 P CA -0.239 62.762 63.100 -0.165 0.000 0.772 275 P CB 1.756 33.384 31.700 -0.120 0.000 0.871 276 V N 6.325 126.108 119.914 -0.218 0.000 2.326 276 V HA 0.218 4.339 4.120 0.002 0.000 0.281 276 V C -2.070 173.922 176.094 -0.170 0.000 1.015 276 V CA -1.738 60.386 62.300 -0.293 0.000 0.823 276 V CB 1.097 32.598 31.823 -0.537 0.000 1.009 276 V HN 0.518 nan 8.190 nan 0.000 0.436 277 P HA 0.118 nan 4.420 nan 0.000 0.258 277 P C 0.884 178.229 177.300 0.075 0.000 1.187 277 P CA 0.152 63.250 63.100 -0.003 0.000 0.767 277 P CB 0.491 32.202 31.700 0.018 0.000 0.770 278 R N 3.678 124.221 120.500 0.072 0.000 2.080 278 R HA -0.146 4.195 4.340 0.002 0.000 0.236 278 R C 1.696 178.080 176.300 0.139 0.000 1.137 278 R CA 1.545 57.722 56.100 0.128 0.000 0.943 278 R CB -0.532 29.816 30.300 0.079 0.000 0.846 278 R HN 0.398 nan 8.270 nan 0.000 0.431 279 L N 0.379 121.655 121.223 0.088 0.000 2.017 279 L HA -0.172 4.169 4.340 0.002 0.000 0.208 279 L C 2.290 179.213 176.870 0.089 0.000 1.073 279 L CA 1.534 56.416 54.840 0.071 0.000 0.745 279 L CB -0.378 41.708 42.059 0.046 0.000 0.894 279 L HN 0.218 nan 8.230 nan 0.000 0.432 280 E N -1.244 119.019 120.200 0.105 0.000 2.268 280 E HA -0.223 4.128 4.350 0.002 0.000 0.195 280 E C 1.285 178.004 176.600 0.198 0.000 0.995 280 E CA 0.684 57.155 56.400 0.118 0.000 0.836 280 E CB -0.115 29.643 29.700 0.098 0.000 0.763 280 E HN 0.419 nan 8.360 nan 0.000 0.491 281 W N 0.607 121.904 121.300 -0.004 0.000 3.400 281 W HA 0.288 4.949 4.660 0.002 0.000 0.347 281 W C 0.829 177.345 176.519 -0.005 0.000 1.218 281 W CA 0.471 57.813 57.345 -0.007 0.000 1.837 281 W CB -0.129 29.322 29.460 -0.015 0.000 1.067 281 W HN 0.113 nan 8.180 nan 0.000 0.701 282 G N 0.859 109.680 108.800 0.036 0.000 2.283 282 G HA2 -0.349 3.612 3.960 0.002 0.000 0.280 282 G HA3 -0.349 3.612 3.960 0.002 0.000 0.280 282 G C 0.783 175.649 174.900 -0.057 0.000 1.029 282 G CA 0.048 45.121 45.100 -0.044 0.000 0.840 282 G HN 0.589 nan 8.290 nan 0.000 0.505 283 C N -2.630 116.686 119.300 0.027 0.000 4.397 283 C HA 0.030 4.491 4.460 0.002 0.000 0.291 283 C C 2.360 177.350 174.990 -0.000 0.000 1.408 283 C CA 1.509 60.551 59.018 0.040 0.000 1.971 283 C CB -1.690 26.056 27.740 0.009 0.000 1.258 283 C HN 2.766 nan 8.230 nan 0.000 0.795 284 G N -0.764 107.977 108.800 -0.098 0.000 2.159 284 G HA2 -0.202 3.759 3.960 0.002 0.000 0.227 284 G HA3 -0.202 3.759 3.960 0.002 0.000 0.227 284 G C 0.082 174.593 174.900 -0.648 0.000 0.986 284 G CA 0.437 45.303 45.100 -0.390 0.000 0.651 284 G HN 1.224 nan 8.290 nan 0.000 0.523 285 M N -1.531 117.753 119.600 -0.527 0.000 2.687 285 M HA 0.666 5.147 4.480 0.002 0.000 0.413 285 M C 1.289 177.389 176.300 -0.333 0.000 1.216 285 M CA 0.299 55.338 55.300 -0.435 0.000 0.871 285 M CB 0.874 33.333 32.600 -0.236 0.000 1.481 285 M HN 0.508 nan 8.290 nan 0.000 0.521 286 A N -0.554 122.016 122.820 -0.417 0.000 2.235 286 A HA 0.059 4.380 4.320 0.002 0.000 0.208 286 A C 0.862 178.400 177.584 -0.078 0.000 1.172 286 A CA 0.400 52.319 52.037 -0.197 0.000 0.786 286 A CB -0.850 18.049 19.000 -0.169 0.000 0.804 286 A HN 0.754 nan 8.150 nan 0.000 0.479 287 H N -1.148 117.752 119.070 -0.284 0.000 2.899 287 H HA -0.117 4.440 4.556 0.002 0.000 0.282 287 H C -0.531 174.746 175.328 -0.085 0.000 1.198 287 H CA 1.326 57.275 56.048 -0.166 0.000 1.140 287 H CB -1.339 28.364 29.762 -0.099 0.000 1.317 287 H HN 0.612 nan 8.280 nan 0.000 0.375 288 K N 1.793 122.179 120.400 -0.022 0.000 2.250 288 K HA 0.199 4.520 4.320 0.002 0.000 0.280 288 K C 0.282 177.046 176.600 0.274 0.000 1.098 288 K CA -0.131 56.247 56.287 0.152 0.000 0.916 288 K CB 0.897 33.548 32.500 0.251 0.000 1.209 288 K HN 0.038 nan 8.250 nan 0.000 0.461 289 T N 3.879 118.543 114.554 0.183 0.000 2.870 289 T HA 0.233 4.584 4.350 0.002 0.000 0.300 289 T C 0.484 175.282 174.700 0.164 0.000 0.989 289 T CA -0.099 62.107 62.100 0.175 0.000 1.139 289 T CB 0.390 69.326 68.868 0.112 0.000 0.920 289 T HN 0.340 nan 8.240 nan 0.000 0.537 290 I N 3.762 124.425 120.570 0.155 0.000 2.362 290 I HA 0.427 4.598 4.170 0.002 0.000 0.289 290 I C 0.251 176.401 176.117 0.055 0.000 0.994 290 I CA -0.726 60.622 61.300 0.079 0.000 1.158 290 I CB 1.281 39.285 38.000 0.008 0.000 1.315 290 I HN 0.415 nan 8.210 nan 0.000 0.451 291 K N 3.971 124.399 120.400 0.047 0.000 2.395 291 K HA 0.874 5.195 4.320 0.002 0.000 0.247 291 K C -0.564 176.066 176.600 0.050 0.000 0.973 291 K CA -1.017 55.295 56.287 0.042 0.000 0.828 291 K CB 2.782 35.302 32.500 0.034 0.000 1.272 291 K HN 0.769 nan 8.250 nan 0.000 0.439 292 G N 0.017 108.854 108.800 0.061 0.000 2.635 292 G HA2 0.565 4.526 3.960 0.002 0.000 0.295 292 G HA3 0.565 4.526 3.960 0.002 0.000 0.295 292 G C -1.244 173.726 174.900 0.117 0.000 1.359 292 G CA -0.536 44.618 45.100 0.091 0.000 1.232 292 G HN 0.710 nan 8.290 nan 0.000 0.597 293 G N 0.292 109.185 108.800 0.155 0.000 2.720 293 G HA2 0.645 4.606 3.960 0.002 0.000 0.295 293 G HA3 0.645 4.606 3.960 0.002 0.000 0.295 293 G C -1.261 173.768 174.900 0.214 0.000 1.437 293 G CA -0.861 44.378 45.100 0.232 0.000 0.886 293 G HN 0.973 nan 8.290 nan 0.000 0.509 294 L N 1.660 122.957 121.223 0.124 0.000 2.456 294 L HA 0.422 4.763 4.340 0.002 0.000 0.272 294 L C 1.451 178.244 176.870 -0.129 0.000 1.189 294 L CA -0.718 54.093 54.840 -0.048 0.000 0.846 294 L CB 0.224 42.190 42.059 -0.156 0.000 1.111 294 L HN 0.830 nan 8.230 nan 0.000 0.475 295 C N 4.309 123.507 119.300 -0.170 0.000 2.679 295 C HA 0.415 4.876 4.460 0.002 0.000 0.417 295 C C -1.959 172.861 174.990 -0.283 0.000 1.302 295 C CA -1.389 57.472 59.018 -0.261 0.000 1.973 295 C CB -0.449 27.207 27.740 -0.140 0.000 2.715 295 C HN 0.735 nan 8.230 nan 0.000 0.628 296 P HA 0.556 nan 4.420 nan 0.000 0.273 296 P C 0.435 177.806 177.300 0.117 0.000 1.250 296 P CA 0.546 63.627 63.100 -0.033 0.000 0.793 296 P CB 0.589 32.275 31.700 -0.024 0.000 1.011 297 G N -1.621 107.359 108.800 0.300 0.000 2.947 297 G HA2 0.662 4.623 3.960 0.002 0.000 0.293 297 G HA3 0.662 4.623 3.960 0.002 0.000 0.293 297 G C -0.490 174.429 174.900 0.032 0.000 1.243 297 G CA -0.402 44.758 45.100 0.099 0.000 0.802 297 G HN 0.800 nan 8.290 nan 0.000 0.560 298 G N -1.226 107.623 108.800 0.082 0.000 2.756 298 G HA2 -0.036 3.925 3.960 0.002 0.000 0.678 298 G HA3 -0.036 3.925 3.960 0.002 0.000 0.678 298 G C 0.739 175.667 174.900 0.047 0.000 1.349 298 G CA 0.700 45.899 45.100 0.166 0.000 0.847 298 G HN 0.943 nan 8.290 nan 0.000 0.548 299 R N -0.266 120.219 120.500 -0.025 0.000 2.062 299 R HA 0.015 4.356 4.340 0.002 0.000 0.231 299 R C 2.791 179.083 176.300 -0.013 0.000 1.136 299 R CA 2.110 58.196 56.100 -0.023 0.000 0.948 299 R CB -0.410 29.862 30.300 -0.046 0.000 0.845 299 R HN 0.672 nan 8.270 nan 0.000 0.430 300 L N 1.375 122.566 121.223 -0.053 0.000 2.013 300 L HA -0.200 4.141 4.340 0.002 0.000 0.212 300 L C 2.546 179.433 176.870 0.028 0.000 1.073 300 L CA 1.987 56.816 54.840 -0.019 0.000 0.753 300 L CB -0.644 41.389 42.059 -0.044 0.000 0.890 300 L HN 0.148 nan 8.230 nan 0.000 0.432 301 R N -0.859 119.667 120.500 0.044 0.000 2.083 301 R HA -0.182 4.159 4.340 0.002 0.000 0.237 301 R C 2.069 178.405 176.300 0.061 0.000 1.137 301 R CA 2.133 58.275 56.100 0.070 0.000 0.951 301 R CB -0.465 29.886 30.300 0.085 0.000 0.851 301 R HN 0.315 nan 8.270 nan 0.000 0.434 302 M N 0.521 120.150 119.600 0.048 0.000 2.117 302 M HA -0.092 4.389 4.480 0.002 0.000 0.262 302 M C 1.985 178.318 176.300 0.055 0.000 1.065 302 M CA 1.688 57.015 55.300 0.046 0.000 1.114 302 M CB -1.088 31.537 32.600 0.041 0.000 1.361 302 M HN 0.248 nan 8.290 nan 0.000 0.408 303 E N -0.089 120.143 120.200 0.055 0.000 2.085 303 E HA -0.201 4.150 4.350 0.002 0.000 0.194 303 E C 2.248 178.889 176.600 0.068 0.000 0.994 303 E CA 1.152 57.587 56.400 0.057 0.000 0.801 303 E CB -0.163 29.566 29.700 0.048 0.000 0.743 303 E HN 0.493 nan 8.360 nan 0.000 0.453 304 R N 0.394 120.940 120.500 0.077 0.000 2.075 304 R HA -0.066 4.275 4.340 0.002 0.000 0.232 304 R C 2.503 178.882 176.300 0.131 0.000 1.126 304 R CA 0.910 57.071 56.100 0.102 0.000 0.963 304 R CB -0.260 30.100 30.300 0.101 0.000 0.858 304 R HN 0.193 nan 8.270 nan 0.000 0.435 305 L N 0.402 121.694 121.223 0.116 0.000 2.201 305 L HA -0.135 4.206 4.340 0.002 0.000 0.212 305 L C 2.304 179.242 176.870 0.114 0.000 1.105 305 L CA 1.018 55.929 54.840 0.118 0.000 0.775 305 L CB -0.340 41.743 42.059 0.039 0.000 0.913 305 L HN 0.219 nan 8.230 nan 0.000 0.440 306 I N -0.141 120.487 120.570 0.098 0.000 2.315 306 I HA -0.261 3.910 4.170 0.002 0.000 0.248 306 I C 1.981 178.183 176.117 0.141 0.000 1.117 306 I CA 1.120 62.481 61.300 0.102 0.000 1.404 306 I CB -0.235 37.808 38.000 0.071 0.000 1.071 306 I HN 0.211 nan 8.210 nan 0.000 0.419 307 D N 0.861 121.348 120.400 0.146 0.000 2.144 307 D HA -0.135 4.506 4.640 0.002 0.000 0.199 307 D C 2.312 178.813 176.300 0.335 0.000 0.984 307 D CA 1.137 55.274 54.000 0.230 0.000 0.834 307 D CB -0.168 40.784 40.800 0.252 0.000 0.955 307 D HN 0.228 nan 8.370 nan 0.000 0.465 308 L N -0.124 121.259 121.223 0.267 0.000 2.017 308 L HA -0.161 4.180 4.340 0.002 0.000 0.208 308 L C 2.419 179.434 176.870 0.242 0.000 1.073 308 L CA 0.710 55.710 54.840 0.266 0.000 0.745 308 L CB -0.397 41.824 42.059 0.271 0.000 0.894 308 L HN -0.005 nan 8.230 nan 0.000 0.432 309 V N -0.769 119.267 119.914 0.204 0.000 2.358 309 V HA -0.296 3.825 4.120 0.002 0.000 0.246 309 V C 2.208 178.382 176.094 0.134 0.000 1.047 309 V CA 1.754 64.150 62.300 0.159 0.000 1.035 309 V CB -0.642 31.257 31.823 0.128 0.000 0.658 309 V HN 0.305 nan 8.190 nan 0.000 0.452 310 F N 0.264 120.199 119.950 -0.025 0.000 2.095 310 F HA -0.211 4.317 4.527 0.002 0.000 0.298 310 F C 1.913 177.577 175.800 -0.228 0.000 1.104 310 F CA 1.666 59.563 58.000 -0.172 0.000 1.232 310 F CB -0.204 38.607 39.000 -0.316 0.000 0.987 310 F HN 0.190 nan 8.300 nan 0.000 0.475 311 Y N 1.144 121.589 120.300 0.242 0.000 2.470 311 Y HA 0.166 4.717 4.550 0.002 0.000 0.302 311 Y C 0.719 176.652 175.900 0.054 0.000 1.194 311 Y CA -0.262 57.916 58.100 0.130 0.000 1.271 311 Y CB -1.021 37.549 38.460 0.184 0.000 1.092 311 Y HN 0.043 nan 8.280 nan 0.000 0.513 312 K N -0.637 119.833 120.400 0.117 0.000 3.069 312 K HA -0.270 4.051 4.320 0.002 0.000 0.267 312 K C 0.925 177.598 176.600 0.122 0.000 1.082 312 K CA 0.229 56.572 56.287 0.093 0.000 0.782 312 K CB -0.572 31.957 32.500 0.049 0.000 1.230 312 K HN 0.233 nan 8.250 nan 0.000 0.488 313 R N -0.290 120.304 120.500 0.157 0.000 2.161 313 R HA 0.076 4.417 4.340 0.002 0.000 0.213 313 R C 0.940 177.324 176.300 0.139 0.000 1.055 313 R CA 0.894 57.075 56.100 0.135 0.000 0.996 313 R CB 0.243 30.632 30.300 0.148 0.000 0.901 313 R HN 0.163 nan 8.270 nan 0.000 0.456 314 V N 0.252 120.272 119.914 0.177 0.000 3.049 314 V HA 0.293 4.414 4.120 0.002 0.000 0.309 314 V C -1.352 174.872 176.094 0.217 0.000 1.148 314 V CA -1.250 61.181 62.300 0.218 0.000 0.990 314 V CB 2.741 34.736 31.823 0.286 0.000 1.039 314 V HN -0.077 nan 8.190 nan 0.000 0.430 315 D N 2.569 123.146 120.400 0.296 0.000 2.346 315 D HA 0.447 5.088 4.640 0.002 0.000 0.255 315 D C -1.689 174.826 176.300 0.358 0.000 1.276 315 D CA -1.540 52.628 54.000 0.281 0.000 0.941 315 D CB 2.191 43.164 40.800 0.287 0.000 1.199 315 D HN 0.290 nan 8.370 nan 0.000 0.537 316 P HA -0.085 nan 4.420 nan 0.000 0.233 316 P C 1.112 178.511 177.300 0.166 0.000 1.167 316 P CA 0.372 63.582 63.100 0.182 0.000 0.770 316 P CB 0.223 31.958 31.700 0.059 0.000 0.837 317 S N 0.807 116.585 115.700 0.129 0.000 2.400 317 S HA -0.149 4.322 4.470 0.002 0.000 0.232 317 S C 1.811 176.435 174.600 0.040 0.000 1.025 317 S CA 0.863 59.100 58.200 0.062 0.000 0.993 317 S CB -0.882 62.336 63.200 0.030 0.000 0.808 317 S HN 0.062 nan 8.310 nan 0.000 0.478 318 K N 1.355 121.793 120.400 0.064 0.000 2.442 318 K HA 0.150 4.471 4.320 0.002 0.000 0.198 318 K C 1.747 178.379 176.600 0.054 0.000 1.044 318 K CA 0.522 56.786 56.287 -0.038 0.000 0.948 318 K CB -0.613 31.743 32.500 -0.240 0.000 0.762 318 K HN 0.508 nan 8.250 nan 0.000 0.472 319 L N 0.430 121.731 121.223 0.131 0.000 2.270 319 L HA -0.010 4.331 4.340 0.002 0.000 0.210 319 L C 0.622 177.521 176.870 0.049 0.000 1.104 319 L CA 0.128 55.035 54.840 0.112 0.000 0.804 319 L CB -0.004 42.118 42.059 0.106 0.000 0.937 319 L HN -0.231 nan 8.230 nan 0.000 0.450 320 V N 1.003 120.929 119.914 0.020 0.000 2.381 320 V HA -0.001 4.121 4.120 0.002 0.000 0.257 320 V C 1.341 177.405 176.094 -0.051 0.000 1.057 320 V CA 0.590 62.885 62.300 -0.009 0.000 1.013 320 V CB 0.330 32.139 31.823 -0.024 0.000 1.069 320 V HN 0.400 nan 8.190 nan 0.000 0.484 321 T N 0.358 114.894 114.554 -0.030 0.000 3.040 321 T HA 0.204 4.556 4.350 0.002 0.000 0.250 321 T C 0.312 174.733 174.700 -0.464 0.000 1.058 321 T CA 0.188 62.190 62.100 -0.165 0.000 0.988 321 T CB -0.069 68.758 68.868 -0.068 0.000 0.993 321 T HN 0.662 nan 8.240 nan 0.000 0.519 322 H N -0.074 118.874 119.070 -0.203 0.000 2.966 322 H HA 0.660 5.217 4.556 0.002 0.000 0.347 322 H C -1.442 173.576 175.328 -0.517 0.000 1.048 322 H CA -0.715 55.102 56.048 -0.386 0.000 1.295 322 H CB 1.955 31.469 29.762 -0.413 0.000 1.744 322 H HN 0.026 nan 8.280 nan 0.000 0.513 323 V N 4.125 123.745 119.914 -0.489 0.000 2.540 323 V HA 0.471 4.592 4.120 0.002 0.000 0.302 323 V C -0.835 174.962 176.094 -0.494 0.000 1.035 323 V CA -0.689 61.379 62.300 -0.386 0.000 0.873 323 V CB 0.944 32.660 31.823 -0.179 0.000 0.992 323 V HN 0.494 nan 8.190 nan 0.000 0.428 324 F N 2.820 122.775 119.950 0.008 0.000 2.579 324 F HA 0.816 5.344 4.527 0.002 0.000 0.324 324 F C 0.165 175.960 175.800 -0.008 0.000 1.058 324 F CA -1.141 56.857 58.000 -0.004 0.000 0.944 324 F CB 2.023 41.008 39.000 -0.025 0.000 1.245 324 F HN 0.259 nan 8.300 nan 0.000 0.477 325 R N 0.333 120.962 120.500 0.215 0.000 2.494 325 R HA 0.739 5.080 4.340 0.002 0.000 0.305 325 R C -0.639 175.715 176.300 0.090 0.000 0.959 325 R CA -0.513 55.656 56.100 0.116 0.000 0.864 325 R CB 1.627 31.977 30.300 0.082 0.000 1.159 325 R HN 0.952 nan 8.270 nan 0.000 0.446 326 G N 2.177 111.026 108.800 0.081 0.000 2.911 326 G HA2 -0.218 3.743 3.960 0.002 0.000 0.686 326 G HA3 -0.218 3.743 3.960 0.002 0.000 0.686 326 G C -0.048 174.910 174.900 0.096 0.000 1.136 326 G CA -0.540 44.610 45.100 0.083 0.000 0.764 326 G HN 0.542 nan 8.290 nan 0.000 0.626 327 F N 0.781 120.718 119.950 -0.021 0.000 2.154 327 F HA -0.096 4.432 4.527 0.002 0.000 0.301 327 F C 2.330 178.139 175.800 0.016 0.000 1.087 327 F CA 2.493 60.493 58.000 0.000 0.000 1.274 327 F CB 0.224 39.206 39.000 -0.030 0.000 1.009 327 F HN 0.583 nan 8.300 nan 0.000 0.485 328 D N -0.305 120.143 120.400 0.081 0.000 2.219 328 D HA -0.169 4.472 4.640 0.002 0.000 0.205 328 D C 1.626 177.919 176.300 -0.013 0.000 0.970 328 D CA 0.820 54.809 54.000 -0.019 0.000 0.851 328 D CB -0.370 40.376 40.800 -0.089 0.000 0.943 328 D HN 0.340 nan 8.370 nan 0.000 0.488 329 N N 0.933 119.573 118.700 -0.099 0.000 2.520 329 N HA -0.039 4.702 4.740 0.002 0.000 0.185 329 N C 1.942 177.255 175.510 -0.329 0.000 1.068 329 N CA 0.050 52.958 53.050 -0.238 0.000 0.911 329 N CB 0.011 38.365 38.487 -0.222 0.000 0.961 329 N HN 0.357 nan 8.380 nan 0.000 0.446 330 I N 1.090 121.445 120.570 -0.358 0.000 2.194 330 I HA -0.288 3.884 4.170 0.002 0.000 0.246 330 I C 2.421 178.029 176.117 -0.847 0.000 1.093 330 I CA 1.241 62.138 61.300 -0.673 0.000 1.355 330 I CB -0.182 37.267 38.000 -0.919 0.000 1.046 330 I HN 0.228 nan 8.210 nan 0.000 0.413 331 E N 1.453 121.148 120.200 -0.841 0.000 2.077 331 E HA -0.296 4.055 4.350 0.002 0.000 0.193 331 E C 2.239 178.612 176.600 -0.378 0.000 0.989 331 E CA 1.409 57.247 56.400 -0.938 0.000 0.800 331 E CB 0.017 29.442 29.700 -0.458 0.000 0.746 331 E HN 0.347 nan 8.360 nan 0.000 0.452 332 K N 0.072 120.274 120.400 -0.330 0.000 2.025 332 K HA -0.131 4.190 4.320 0.002 0.000 0.207 332 K C 2.090 178.522 176.600 -0.279 0.000 1.049 332 K CA 1.188 57.285 56.287 -0.317 0.000 0.933 332 K CB -0.216 31.976 32.500 -0.513 0.000 0.714 332 K HN 0.161 nan 8.250 nan 0.000 0.438 333 A N 0.743 123.388 122.820 -0.292 0.000 1.908 333 A HA -0.178 4.144 4.320 0.002 0.000 0.218 333 A C 2.011 179.577 177.584 -0.030 0.000 1.181 333 A CA 1.425 53.434 52.037 -0.048 0.000 0.627 333 A CB -0.843 18.180 19.000 0.038 0.000 0.818 333 A HN 0.522 nan 8.150 nan 0.000 0.445 334 F N 0.114 119.927 119.950 -0.228 0.000 2.075 334 F HA -0.216 4.312 4.527 0.002 0.000 0.297 334 F C 2.305 178.097 175.800 -0.014 0.000 1.113 334 F CA 2.130 60.072 58.000 -0.097 0.000 1.218 334 F CB -0.201 38.733 39.000 -0.111 0.000 0.984 334 F HN 0.098 nan 8.300 nan 0.000 0.472 335 M N -0.295 119.344 119.600 0.066 0.000 2.108 335 M HA -0.173 4.309 4.480 0.002 0.000 0.261 335 M C 2.288 178.524 176.300 -0.108 0.000 1.066 335 M CA 1.292 56.589 55.300 -0.004 0.000 1.107 335 M CB -1.654 30.979 32.600 0.055 0.000 1.356 335 M HN 0.344 nan 8.290 nan 0.000 0.406 336 L N 0.041 121.205 121.223 -0.098 0.000 2.079 336 L HA -0.171 4.170 4.340 0.002 0.000 0.210 336 L C 2.376 179.163 176.870 -0.138 0.000 1.081 336 L CA 1.632 56.410 54.840 -0.104 0.000 0.752 336 L CB -0.612 41.403 42.059 -0.074 0.000 0.896 336 L HN 0.228 nan 8.230 nan 0.000 0.433 337 M N -1.196 118.303 119.600 -0.169 0.000 2.296 337 M HA -0.130 4.351 4.480 0.002 0.000 0.265 337 M C 2.042 178.207 176.300 -0.225 0.000 1.064 337 M CA 1.451 56.638 55.300 -0.189 0.000 1.109 337 M CB -0.392 32.082 32.600 -0.209 0.000 1.396 337 M HN 0.087 nan 8.290 nan 0.000 0.430 338 K N 0.676 120.909 120.400 -0.278 0.000 1.995 338 K HA -0.077 4.244 4.320 0.002 0.000 0.207 338 K C -0.272 176.209 176.600 -0.198 0.000 1.041 338 K CA 1.629 57.750 56.287 -0.276 0.000 0.942 338 K CB -0.536 31.761 32.500 -0.339 0.000 0.731 338 K HN 0.517 nan 8.250 nan 0.000 0.439 339 D N 2.232 122.535 120.400 -0.163 0.000 2.713 339 D HA 0.040 4.681 4.640 0.002 0.000 0.229 339 D C -0.498 175.747 176.300 -0.092 0.000 1.136 339 D CA -0.266 53.663 54.000 -0.117 0.000 1.010 339 D CB 0.108 40.850 40.800 -0.096 0.000 1.084 339 D HN -0.217 nan 8.370 nan 0.000 0.495 340 K N 3.207 123.553 120.400 -0.089 0.000 2.272 340 K HA -0.009 4.312 4.320 0.002 0.000 0.259 340 K C -1.837 174.735 176.600 -0.047 0.000 1.280 340 K CA -0.373 55.873 56.287 -0.068 0.000 1.275 340 K CB -0.380 32.090 32.500 -0.049 0.000 0.800 340 K HN 0.500 nan 8.250 nan 0.000 0.484 341 P HA 0.077 nan 4.420 nan 0.000 0.275 341 P C 0.518 177.817 177.300 -0.002 0.000 1.227 341 P CA -0.301 62.785 63.100 -0.024 0.000 0.781 341 P CB 0.916 32.600 31.700 -0.026 0.000 0.906 342 K N 1.623 122.027 120.400 0.007 0.000 2.362 342 K HA -0.166 4.155 4.320 0.002 0.000 0.202 342 K C 0.962 177.580 176.600 0.031 0.000 1.045 342 K CA 1.606 57.901 56.287 0.014 0.000 0.936 342 K CB -0.035 32.469 32.500 0.007 0.000 0.747 342 K HN 0.536 nan 8.250 nan 0.000 0.467 343 D N -0.049 120.384 120.400 0.055 0.000 2.424 343 D HA -0.021 4.620 4.640 0.002 0.000 0.220 343 D C -0.063 176.341 176.300 0.174 0.000 1.150 343 D CA -0.311 53.741 54.000 0.086 0.000 0.831 343 D CB 0.073 40.922 40.800 0.082 0.000 0.981 343 D HN 0.043 nan 8.370 nan 0.000 0.500 344 L N 0.532 121.832 121.223 0.128 0.000 2.309 344 L HA 0.436 4.777 4.340 0.002 0.000 0.282 344 L C 0.203 177.120 176.870 0.079 0.000 1.036 344 L CA -0.478 54.441 54.840 0.133 0.000 0.806 344 L CB 1.677 43.695 42.059 -0.067 0.000 1.220 344 L HN -0.118 nan 8.230 nan 0.000 0.429 345 I N 1.503 122.132 120.570 0.098 0.000 3.623 345 I HA 0.311 4.482 4.170 0.002 0.000 0.253 345 I C -0.330 175.814 176.117 0.046 0.000 1.144 345 I CA -0.266 61.072 61.300 0.063 0.000 1.461 345 I CB 0.417 38.459 38.000 0.070 0.000 1.575 345 I HN 0.493 nan 8.210 nan 0.000 0.445 346 K N 2.281 122.719 120.400 0.062 0.000 2.588 346 K HA 0.384 4.705 4.320 0.002 0.000 0.250 346 K C -2.888 173.741 176.600 0.048 0.000 0.972 346 K CA -1.839 54.471 56.287 0.037 0.000 0.821 346 K CB 2.129 34.645 32.500 0.026 0.000 1.249 346 K HN -0.183 nan 8.250 nan 0.000 0.442 347 P HA 0.378 nan 4.420 nan 0.000 0.290 347 P C -0.978 176.336 177.300 0.023 0.000 1.275 347 P CA -0.652 62.462 63.100 0.022 0.000 0.841 347 P CB 1.736 33.464 31.700 0.046 0.000 1.042 348 V N 2.356 122.262 119.914 -0.013 0.000 2.876 348 V HA 0.359 4.481 4.120 0.002 0.000 0.312 348 V C -0.122 175.998 176.094 0.042 0.000 1.085 348 V CA -0.810 61.498 62.300 0.014 0.000 0.945 348 V CB 2.564 34.383 31.823 -0.006 0.000 1.017 348 V HN 0.255 nan 8.190 nan 0.000 0.428 349 V N 5.097 125.050 119.914 0.065 0.000 2.378 349 V HA 0.487 4.608 4.120 0.002 0.000 0.288 349 V C -0.208 175.921 176.094 0.060 0.000 1.016 349 V CA -0.367 61.984 62.300 0.085 0.000 0.840 349 V CB 1.578 33.411 31.823 0.017 0.000 0.994 349 V HN 0.652 nan 8.190 nan 0.000 0.431 350 I N 5.604 126.214 120.570 0.067 0.000 2.342 350 I HA 0.258 4.429 4.170 0.002 0.000 0.291 350 I C 0.904 177.066 176.117 0.074 0.000 1.010 350 I CA -0.166 61.170 61.300 0.061 0.000 1.308 350 I CB 1.529 39.557 38.000 0.047 0.000 1.400 350 I HN 0.580 nan 8.210 nan 0.000 0.488 351 L N 5.715 126.989 121.223 0.085 0.000 2.354 351 L HA 0.349 4.691 4.340 0.002 0.000 0.212 351 L C 0.906 177.828 176.870 0.087 0.000 1.091 351 L CA 0.334 55.241 54.840 0.112 0.000 0.828 351 L CB -0.095 42.061 42.059 0.161 0.000 0.973 351 L HN 0.737 nan 8.230 nan 0.000 0.461 352 A N 0.000 122.861 122.820 0.068 0.000 2.254 352 A HA 0.000 4.321 4.320 0.002 0.000 0.244 352 A CA 0.000 52.067 52.037 0.050 0.000 0.836 352 A CB 0.000 19.027 19.000 0.044 0.000 0.831 352 A HN 0.000 nan 8.150 nan 0.000 0.486