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 1zah_1_D DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.116 177.300 -0.307 0.000 1.155 1 P CA 0.000 63.027 63.100 -0.121 0.000 0.800 1 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 2 H N -0.303 118.753 119.070 -0.024 0.000 2.524 2 H HA 0.459 5.024 4.556 0.015 0.000 0.353 2 H C -0.436 174.751 175.328 -0.235 0.000 1.136 2 H CA -0.426 55.548 56.048 -0.124 0.000 1.193 2 H CB 2.584 32.274 29.762 -0.120 0.000 1.558 2 H HN 0.371 nan 8.280 nan 0.000 0.515 3 S N 2.425 118.007 115.700 -0.198 0.000 2.465 3 S HA 0.144 4.623 4.470 0.015 0.000 0.279 3 S C -0.507 173.827 174.600 -0.444 0.000 1.201 3 S CA -0.485 57.562 58.200 -0.254 0.000 1.053 3 S CB -0.105 63.005 63.200 -0.151 0.000 0.953 3 S HN 0.524 nan 8.310 nan 0.000 0.488 4 H N 4.682 123.688 119.070 -0.107 0.000 2.423 4 H HA 0.281 4.846 4.556 0.015 0.000 0.237 4 H C -2.381 172.881 175.328 -0.109 0.000 1.391 4 H CA -1.661 54.334 56.048 -0.087 0.000 1.453 4 H CB 0.189 29.902 29.762 -0.081 0.000 1.484 4 H HN 0.521 nan 8.280 nan 0.000 0.505 5 P HA -0.119 nan 4.420 nan 0.000 0.255 5 P C 0.812 178.098 177.300 -0.023 0.000 1.132 5 P CA 0.331 63.407 63.100 -0.040 0.000 0.766 5 P CB 0.622 32.299 31.700 -0.038 0.000 0.715 6 A N 4.121 126.925 122.820 -0.026 0.000 2.016 6 A HA 0.093 4.422 4.320 0.015 0.000 0.217 6 A C 0.705 178.277 177.584 -0.020 0.000 1.162 6 A CA 0.990 53.026 52.037 -0.001 0.000 0.662 6 A CB -0.114 18.911 19.000 0.042 0.000 0.812 6 A HN 0.506 nan 8.150 nan 0.000 0.450 7 L N -0.298 120.892 121.223 -0.055 0.000 2.388 7 L HA 0.406 4.755 4.340 0.015 0.000 0.264 7 L C 0.180 176.987 176.870 -0.106 0.000 0.998 7 L CA -0.836 53.948 54.840 -0.092 0.000 0.817 7 L CB 2.341 44.300 42.059 -0.166 0.000 1.338 7 L HN 0.214 nan 8.230 nan 0.000 0.414 8 T N -2.284 112.216 114.554 -0.091 0.000 2.847 8 T HA 0.326 4.685 4.350 0.015 0.000 0.279 8 T C -2.081 172.555 174.700 -0.107 0.000 0.984 8 T CA -1.694 60.358 62.100 -0.079 0.000 0.988 8 T CB 1.424 70.260 68.868 -0.052 0.000 1.040 8 T HN 0.309 nan 8.240 nan 0.000 0.528 9 P HA -0.048 nan 4.420 nan 0.000 0.218 9 P C 1.164 178.418 177.300 -0.076 0.000 1.148 9 P CA 0.973 64.021 63.100 -0.086 0.000 0.822 9 P CB 0.051 31.720 31.700 -0.052 0.000 0.784 10 E N -0.557 119.610 120.200 -0.056 0.000 2.072 10 E HA -0.173 4.187 4.350 0.015 0.000 0.191 10 E C 2.135 178.710 176.600 -0.042 0.000 0.985 10 E CA 1.137 57.514 56.400 -0.038 0.000 0.801 10 E CB -0.749 28.935 29.700 -0.026 0.000 0.750 10 E HN 0.377 nan 8.360 nan 0.000 0.452 11 Q N 0.427 120.190 119.800 -0.062 0.000 2.119 11 Q HA -0.106 4.243 4.340 0.015 0.000 0.201 11 Q C 1.974 177.921 176.000 -0.088 0.000 0.972 11 Q CA 1.157 56.925 55.803 -0.059 0.000 0.847 11 Q CB -0.068 28.630 28.738 -0.066 0.000 0.903 11 Q HN 0.176 nan 8.270 nan 0.000 0.433 12 K N 0.869 121.146 120.400 -0.206 0.000 2.057 12 K HA -0.159 4.170 4.320 0.015 0.000 0.207 12 K C 2.078 178.678 176.600 -0.000 0.000 1.049 12 K CA 1.049 57.115 56.287 -0.368 0.000 0.931 12 K CB -0.095 31.986 32.500 -0.699 0.000 0.714 12 K HN 0.035 nan 8.250 nan 0.000 0.440 13 K N 1.611 122.009 120.400 -0.004 0.000 2.063 13 K HA -0.251 4.079 4.320 0.015 0.000 0.208 13 K C 2.139 178.781 176.600 0.069 0.000 1.048 13 K CA 1.792 58.108 56.287 0.048 0.000 0.928 13 K CB 0.019 32.526 32.500 0.012 0.000 0.713 13 K HN 0.165 nan 8.250 nan 0.000 0.442 14 E N 0.567 120.797 120.200 0.050 0.000 2.051 14 E HA -0.206 4.153 4.350 0.015 0.000 0.192 14 E C 2.114 178.772 176.600 0.097 0.000 0.991 14 E CA 1.225 57.660 56.400 0.059 0.000 0.799 14 E CB -0.089 29.636 29.700 0.041 0.000 0.748 14 E HN 0.331 nan 8.360 nan 0.000 0.449 15 L N 0.412 121.714 121.223 0.131 0.000 2.046 15 L HA -0.163 4.186 4.340 0.015 0.000 0.208 15 L C 2.849 179.839 176.870 0.200 0.000 1.077 15 L CA 1.267 56.212 54.840 0.175 0.000 0.747 15 L CB -0.517 41.692 42.059 0.250 0.000 0.896 15 L HN 0.191 nan 8.230 nan 0.000 0.432 16 S N -0.310 115.559 115.700 0.280 0.000 2.356 16 S HA -0.208 4.271 4.470 0.015 0.000 0.223 16 S C 1.659 176.426 174.600 0.279 0.000 1.032 16 S CA 1.652 60.022 58.200 0.283 0.000 1.005 16 S CB -0.224 63.155 63.200 0.298 0.000 0.867 16 S HN 0.392 nan 8.310 nan 0.000 0.449 17 D N 1.137 121.628 120.400 0.151 0.000 2.144 17 D HA -0.045 4.604 4.640 0.015 0.000 0.199 17 D C 1.874 178.238 176.300 0.106 0.000 0.984 17 D CA 1.076 55.134 54.000 0.096 0.000 0.834 17 D CB -0.384 40.444 40.800 0.047 0.000 0.955 17 D HN 0.466 nan 8.370 nan 0.000 0.465 18 I N 1.063 121.690 120.570 0.094 0.000 2.179 18 I HA -0.248 3.931 4.170 0.015 0.000 0.242 18 I C 2.493 178.620 176.117 0.016 0.000 1.088 18 I CA 1.041 62.379 61.300 0.063 0.000 1.357 18 I CB -0.226 37.823 38.000 0.082 0.000 1.051 18 I HN -0.076 nan 8.210 nan 0.000 0.409 19 A N 0.240 123.069 122.820 0.016 0.000 1.908 19 A HA -0.278 4.051 4.320 0.015 0.000 0.218 19 A C 2.070 179.570 177.584 -0.139 0.000 1.181 19 A CA 1.981 53.960 52.037 -0.097 0.000 0.627 19 A CB -1.084 17.848 19.000 -0.114 0.000 0.818 19 A HN 0.447 nan 8.150 nan 0.000 0.445 20 H N -0.816 118.216 119.070 -0.063 0.000 2.389 20 H HA 0.011 4.577 4.556 0.016 0.000 0.299 20 H C 2.327 177.613 175.328 -0.069 0.000 1.081 20 H CA 1.592 57.605 56.048 -0.059 0.000 1.345 20 H CB -0.035 29.707 29.762 -0.032 0.000 1.393 20 H HN 0.401 nan 8.280 nan 0.000 0.520 21 R N 0.071 120.603 120.500 0.053 0.000 2.096 21 R HA -0.084 4.266 4.340 0.015 0.000 0.235 21 R C 2.142 178.400 176.300 -0.071 0.000 1.127 21 R CA 1.399 57.498 56.100 -0.001 0.000 0.968 21 R CB -0.250 30.055 30.300 0.007 0.000 0.861 21 R HN 0.349 nan 8.270 nan 0.000 0.440 22 I N 0.700 121.186 120.570 -0.139 0.000 2.226 22 I HA -0.184 3.995 4.170 0.015 0.000 0.245 22 I C 1.727 177.695 176.117 -0.248 0.000 1.100 22 I CA 1.130 62.282 61.300 -0.248 0.000 1.374 22 I CB -0.037 37.701 38.000 -0.437 0.000 1.057 22 I HN 0.038 nan 8.210 nan 0.000 0.413 23 V N -1.448 118.338 119.914 -0.214 0.000 3.099 23 V HA 0.552 4.681 4.120 0.015 0.000 0.356 23 V C 0.806 176.828 176.094 -0.119 0.000 1.364 23 V CA -0.814 61.366 62.300 -0.201 0.000 1.229 23 V CB -0.987 30.707 31.823 -0.215 0.000 1.227 23 V HN 0.154 nan 8.190 nan 0.000 0.493 24 A N 2.448 125.219 122.820 -0.082 0.000 2.507 24 A HA 0.461 4.790 4.320 0.015 0.000 0.235 24 A C -1.656 175.908 177.584 -0.033 0.000 1.070 24 A CA -0.714 51.304 52.037 -0.031 0.000 0.768 24 A CB -0.563 18.426 19.000 -0.019 0.000 1.011 24 A HN 0.549 nan 8.150 nan 0.000 0.502 25 P HA 0.024 nan 4.420 nan 0.000 0.261 25 P C 0.968 178.271 177.300 0.004 0.000 1.165 25 P CA 1.746 64.848 63.100 0.002 0.000 0.759 25 P CB 0.276 31.984 31.700 0.012 0.000 0.772 26 G N 2.462 111.273 108.800 0.018 0.000 2.234 26 G HA2 -0.247 3.722 3.960 0.015 0.000 0.260 26 G HA3 -0.247 3.722 3.960 0.015 0.000 0.260 26 G C 0.066 174.991 174.900 0.041 0.000 0.987 26 G CA 0.128 45.252 45.100 0.039 0.000 0.625 26 G HN 0.594 nan 8.290 nan 0.000 0.532 27 K N 0.430 120.813 120.400 -0.029 0.000 2.123 27 K HA 0.641 4.970 4.320 0.015 0.000 0.259 27 K C 0.562 176.955 176.600 -0.345 0.000 0.960 27 K CA -0.106 56.117 56.287 -0.107 0.000 0.872 27 K CB 1.926 34.359 32.500 -0.111 0.000 1.079 27 K HN 0.346 nan 8.250 nan 0.000 0.440 28 G N 1.287 109.693 108.800 -0.657 0.000 3.086 28 G HA2 0.664 4.633 3.960 0.015 0.000 0.282 28 G HA3 0.664 4.633 3.960 0.015 0.000 0.282 28 G C -1.158 173.186 174.900 -0.927 0.000 1.343 28 G CA -0.792 43.370 45.100 -1.563 0.000 0.895 28 G HN 0.453 nan 8.290 nan 0.000 0.557 29 I N 0.275 120.321 120.570 -0.873 0.000 2.509 29 I HA 0.361 4.541 4.170 0.015 0.000 0.293 29 I C -1.067 175.070 176.117 0.034 0.000 1.020 29 I CA -0.776 60.366 61.300 -0.264 0.000 1.088 29 I CB 2.205 40.093 38.000 -0.186 0.000 1.267 29 I HN 0.307 nan 8.210 nan 0.000 0.430 30 L N 6.488 127.788 121.223 0.129 0.000 2.264 30 L HA 0.671 5.020 4.340 0.015 0.000 0.289 30 L C -0.024 176.922 176.870 0.127 0.000 1.044 30 L CA -0.017 54.939 54.840 0.194 0.000 0.807 30 L CB 1.139 43.302 42.059 0.173 0.000 1.192 30 L HN 0.672 nan 8.230 nan 0.000 0.425 31 A N 4.921 127.826 122.820 0.142 0.000 2.478 31 A HA 0.709 5.039 4.320 0.015 0.000 0.327 31 A C 0.505 178.118 177.584 0.049 0.000 1.431 31 A CA 0.092 52.191 52.037 0.104 0.000 1.014 31 A CB 0.060 19.141 19.000 0.136 0.000 1.143 31 A HN 1.085 nan 8.150 nan 0.000 0.532 32 A N 2.725 125.541 122.820 -0.007 0.000 2.713 32 A HA 0.341 4.670 4.320 0.015 0.000 0.296 32 A C 0.528 178.097 177.584 -0.025 0.000 1.255 32 A CA 0.180 52.183 52.037 -0.057 0.000 0.955 32 A CB -0.101 18.793 19.000 -0.177 0.000 1.149 32 A HN 0.719 nan 8.150 nan 0.000 0.538 33 D N -0.193 120.216 120.400 0.015 0.000 2.434 33 D HA 0.067 4.716 4.640 0.015 0.000 0.232 33 D C -0.539 175.769 176.300 0.012 0.000 1.166 33 D CA -0.129 53.910 54.000 0.064 0.000 0.830 33 D CB -0.051 40.792 40.800 0.073 0.000 0.960 33 D HN 0.339 nan 8.370 nan 0.000 0.497 34 E N 1.087 121.258 120.200 -0.049 0.000 2.376 34 E HA 0.136 4.495 4.350 0.015 0.000 0.266 34 E C 0.640 177.012 176.600 -0.380 0.000 1.009 34 E CA -0.172 56.145 56.400 -0.139 0.000 0.902 34 E CB 0.749 30.408 29.700 -0.068 0.000 0.972 34 E HN 0.274 nan 8.360 nan 0.000 0.439 35 S N 1.712 117.071 115.700 -0.569 0.000 2.608 35 S HA 0.049 4.528 4.470 0.015 0.000 0.261 35 S C 1.017 175.288 174.600 -0.548 0.000 1.314 35 S CA -0.348 57.210 58.200 -1.070 0.000 0.992 35 S CB 0.960 63.727 63.200 -0.722 0.000 0.935 35 S HN 0.510 nan 8.310 nan 0.000 0.564 36 T N 1.258 115.543 114.554 -0.447 0.000 2.759 36 T HA -0.009 4.350 4.350 0.015 0.000 0.269 36 T C 1.986 176.618 174.700 -0.115 0.000 1.042 36 T CA 1.610 63.614 62.100 -0.160 0.000 1.140 36 T CB -1.088 67.757 68.868 -0.038 0.000 0.864 36 T HN 0.861 nan 8.240 nan 0.000 0.455 37 G N 0.259 108.982 108.800 -0.128 0.000 2.421 37 G HA2 -0.139 3.830 3.960 0.015 0.000 0.217 37 G HA3 -0.139 3.830 3.960 0.015 0.000 0.217 37 G C 1.804 176.650 174.900 -0.090 0.000 1.143 37 G CA 1.012 46.060 45.100 -0.087 0.000 0.784 37 G HN 0.525 nan 8.290 nan 0.000 0.541 38 S N -0.265 115.361 115.700 -0.123 0.000 2.388 38 S HA 0.099 4.578 4.470 0.015 0.000 0.223 38 S C 2.198 176.753 174.600 -0.074 0.000 1.034 38 S CA 0.578 58.719 58.200 -0.098 0.000 0.963 38 S CB -0.141 62.987 63.200 -0.120 0.000 0.827 38 S HN 0.325 nan 8.310 nan 0.000 0.481 39 I N 1.217 121.738 120.570 -0.081 0.000 2.761 39 I HA 0.073 4.252 4.170 0.015 0.000 0.261 39 I C 2.192 178.292 176.117 -0.027 0.000 1.198 39 I CA 0.836 62.114 61.300 -0.035 0.000 1.482 39 I CB -0.356 37.639 38.000 -0.009 0.000 1.100 39 I HN 0.380 nan 8.210 nan 0.000 0.445 40 A N 0.942 123.740 122.820 -0.038 0.000 2.024 40 A HA -0.226 4.103 4.320 0.015 0.000 0.220 40 A C 2.242 179.803 177.584 -0.038 0.000 1.164 40 A CA 1.562 53.581 52.037 -0.030 0.000 0.643 40 A CB -0.398 18.582 19.000 -0.034 0.000 0.806 40 A HN 0.435 nan 8.150 nan 0.000 0.451 41 K N -1.062 119.313 120.400 -0.042 0.000 2.103 41 K HA -0.061 4.268 4.320 0.015 0.000 0.204 41 K C 2.227 178.802 176.600 -0.042 0.000 1.052 41 K CA 1.262 57.524 56.287 -0.042 0.000 0.945 41 K CB -0.103 32.374 32.500 -0.039 0.000 0.722 41 K HN 0.205 nan 8.250 nan 0.000 0.443 42 R N 0.943 121.419 120.500 -0.040 0.000 2.115 42 R HA 0.049 4.398 4.340 0.015 0.000 0.226 42 R C 2.021 178.277 176.300 -0.073 0.000 1.100 42 R CA 0.830 56.901 56.100 -0.048 0.000 0.980 42 R CB -0.281 29.994 30.300 -0.042 0.000 0.875 42 R HN 0.122 nan 8.270 nan 0.000 0.445 43 L N 0.071 121.253 121.223 -0.068 0.000 2.291 43 L HA -0.082 4.267 4.340 0.015 0.000 0.214 43 L C 2.441 179.255 176.870 -0.093 0.000 1.120 43 L CA 1.029 55.819 54.840 -0.082 0.000 0.799 43 L CB -0.305 41.735 42.059 -0.032 0.000 0.925 43 L HN 0.311 nan 8.230 nan 0.000 0.446 44 Q N 0.204 119.962 119.800 -0.070 0.000 2.187 44 Q HA -0.158 4.192 4.340 0.015 0.000 0.199 44 Q C 2.282 178.241 176.000 -0.069 0.000 0.957 44 Q CA 1.561 57.325 55.803 -0.066 0.000 0.857 44 Q CB 0.126 28.832 28.738 -0.053 0.000 0.929 44 Q HN 0.534 nan 8.270 nan 0.000 0.453 45 S N 0.446 116.107 115.700 -0.065 0.000 2.474 45 S HA -0.095 4.384 4.470 0.015 0.000 0.235 45 S C 1.551 176.106 174.600 -0.074 0.000 0.997 45 S CA 0.908 59.074 58.200 -0.057 0.000 0.949 45 S CB -0.483 62.691 63.200 -0.042 0.000 0.766 45 S HN 0.586 nan 8.310 nan 0.000 0.517 46 I N -3.138 117.367 120.570 -0.109 0.000 3.856 46 I HA 0.604 4.783 4.170 0.015 0.000 0.330 46 I C 1.133 177.146 176.117 -0.172 0.000 1.546 46 I CA -0.241 60.969 61.300 -0.150 0.000 1.132 46 I CB -0.367 37.504 38.000 -0.215 0.000 1.157 46 I HN 0.218 nan 8.210 nan 0.000 0.440 47 G N 1.875 110.597 108.800 -0.129 0.000 2.233 47 G HA2 -0.266 3.703 3.960 0.015 0.000 0.270 47 G HA3 -0.266 3.703 3.960 0.015 0.000 0.270 47 G C 0.172 174.984 174.900 -0.147 0.000 1.011 47 G CA 0.861 45.889 45.100 -0.119 0.000 0.762 47 G HN 0.506 nan 8.290 nan 0.000 0.511 48 T N 0.882 115.328 114.554 -0.181 0.000 2.845 48 T HA 0.447 4.806 4.350 0.015 0.000 0.288 48 T C 0.413 175.049 174.700 -0.106 0.000 0.980 48 T CA -0.441 61.540 62.100 -0.199 0.000 1.071 48 T CB 1.335 70.002 68.868 -0.335 0.000 0.941 48 T HN 0.414 nan 8.240 nan 0.000 0.487 49 E N 2.289 122.444 120.200 -0.074 0.000 2.384 49 E HA 0.010 4.369 4.350 0.015 0.000 0.266 49 E C 0.163 176.765 176.600 0.003 0.000 1.012 49 E CA -0.262 56.120 56.400 -0.031 0.000 0.901 49 E CB 0.368 30.056 29.700 -0.021 0.000 0.967 49 E HN 0.413 nan 8.360 nan 0.000 0.435 50 N N 2.796 121.501 118.700 0.009 0.000 2.968 50 N HA -0.013 4.737 4.740 0.015 0.000 0.271 50 N C -1.077 174.463 175.510 0.051 0.000 1.174 50 N CA -0.120 52.950 53.050 0.033 0.000 1.096 50 N CB 0.123 38.618 38.487 0.014 0.000 1.403 50 N HN 0.456 nan 8.380 nan 0.000 0.522 51 T N -1.931 112.668 114.554 0.074 0.000 2.948 51 T HA 0.272 4.631 4.350 0.015 0.000 0.285 51 T C 0.940 175.709 174.700 0.115 0.000 1.019 51 T CA -0.747 61.401 62.100 0.081 0.000 1.013 51 T CB 1.519 70.430 68.868 0.071 0.000 1.117 51 T HN 0.328 nan 8.240 nan 0.000 0.533 52 E N -0.209 120.059 120.200 0.113 0.000 2.106 52 E HA -0.173 4.186 4.350 0.015 0.000 0.192 52 E C 1.780 178.479 176.600 0.165 0.000 0.984 52 E CA 1.093 57.576 56.400 0.138 0.000 0.806 52 E CB 0.017 29.791 29.700 0.123 0.000 0.750 52 E HN 0.756 nan 8.360 nan 0.000 0.458 53 E N 1.135 121.424 120.200 0.149 0.000 2.047 53 E HA -0.176 4.183 4.350 0.015 0.000 0.191 53 E C 1.741 178.491 176.600 0.249 0.000 0.987 53 E CA 1.515 58.020 56.400 0.174 0.000 0.799 53 E CB -0.264 29.510 29.700 0.124 0.000 0.752 53 E HN 0.214 nan 8.360 nan 0.000 0.449 54 N N 0.457 119.301 118.700 0.240 0.000 2.104 54 N HA -0.139 4.610 4.740 0.015 0.000 0.190 54 N C 1.877 177.640 175.510 0.421 0.000 1.024 54 N CA 1.246 54.513 53.050 0.362 0.000 0.853 54 N CB -0.258 38.397 38.487 0.279 0.000 1.008 54 N HN 0.212 nan 8.380 nan 0.000 0.424 55 R N 0.833 121.513 120.500 0.300 0.000 2.081 55 R HA -0.032 4.317 4.340 0.015 0.000 0.235 55 R C 2.338 178.786 176.300 0.246 0.000 1.131 55 R CA 0.790 57.054 56.100 0.273 0.000 0.960 55 R CB -0.251 30.172 30.300 0.206 0.000 0.856 55 R HN 0.249 nan 8.270 nan 0.000 0.436 56 R N 0.245 120.905 120.500 0.267 0.000 2.083 56 R HA -0.186 4.163 4.340 0.015 0.000 0.237 56 R C 2.149 178.610 176.300 0.269 0.000 1.137 56 R CA 1.697 57.982 56.100 0.308 0.000 0.951 56 R CB -0.380 30.097 30.300 0.295 0.000 0.851 56 R HN 0.139 nan 8.270 nan 0.000 0.434 57 F N 0.480 120.511 119.950 0.136 0.000 2.095 57 F HA -0.283 4.250 4.527 0.010 0.000 0.298 57 F C 2.146 177.852 175.800 -0.156 0.000 1.104 57 F CA 1.810 59.840 58.000 0.050 0.000 1.232 57 F CB -0.754 38.324 39.000 0.130 0.000 0.987 57 F HN 0.108 nan 8.300 nan 0.000 0.475 58 Y N 1.218 121.336 120.300 -0.302 0.000 2.128 58 Y HA -0.237 4.312 4.550 -0.002 0.000 0.284 58 Y C 2.485 178.058 175.900 -0.545 0.000 1.154 58 Y CA 1.941 59.622 58.100 -0.697 0.000 1.149 58 Y CB -0.757 37.438 38.460 -0.442 0.000 0.976 58 Y HN -0.081 nan 8.280 nan 0.000 0.505 59 R N 0.513 120.691 120.500 -0.537 0.000 2.081 59 R HA -0.183 4.166 4.340 0.015 0.000 0.235 59 R C 2.456 178.273 176.300 -0.804 0.000 1.131 59 R CA 1.772 57.438 56.100 -0.723 0.000 0.960 59 R CB -0.960 28.991 30.300 -0.582 0.000 0.856 59 R HN 0.631 nan 8.270 nan 0.000 0.436 60 Q N 0.269 119.709 119.800 -0.601 0.000 2.124 60 Q HA -0.140 4.209 4.340 0.015 0.000 0.202 60 Q C 2.001 177.705 176.000 -0.494 0.000 0.977 60 Q CA 1.446 57.006 55.803 -0.406 0.000 0.850 60 Q CB -0.183 28.510 28.738 -0.076 0.000 0.901 60 Q HN 0.436 nan 8.270 nan 0.000 0.429 61 L N 0.241 121.047 121.223 -0.695 0.000 2.042 61 L HA -0.219 4.131 4.340 0.015 0.000 0.210 61 L C 2.098 178.659 176.870 -0.515 0.000 1.076 61 L CA 1.287 55.736 54.840 -0.652 0.000 0.749 61 L CB -0.116 41.459 42.059 -0.807 0.000 0.893 61 L HN 0.335 nan 8.230 nan 0.000 0.432 62 L N -0.824 119.988 121.223 -0.684 0.000 2.095 62 L HA -0.163 4.186 4.340 0.015 0.000 0.204 62 L C 2.424 179.008 176.870 -0.477 0.000 1.080 62 L CA 0.784 55.174 54.840 -0.750 0.000 0.759 62 L CB -0.385 41.071 42.059 -1.006 0.000 0.914 62 L HN 0.271 nan 8.230 nan 0.000 0.439 63 L N -0.423 120.531 121.223 -0.447 0.000 2.275 63 L HA -0.090 4.259 4.340 0.015 0.000 0.215 63 L C 1.897 178.687 176.870 -0.133 0.000 1.119 63 L CA 1.388 56.061 54.840 -0.278 0.000 0.790 63 L CB -0.823 41.007 42.059 -0.381 0.000 0.919 63 L HN 0.422 nan 8.230 nan 0.000 0.443 64 T N -2.776 111.692 114.554 -0.143 0.000 3.243 64 T HA 0.520 4.879 4.350 0.015 0.000 0.264 64 T C 0.576 175.255 174.700 -0.035 0.000 1.000 64 T CA -0.223 61.838 62.100 -0.065 0.000 0.901 64 T CB 0.036 68.867 68.868 -0.063 0.000 1.083 64 T HN 0.149 nan 8.240 nan 0.000 0.559 65 A N 2.187 125.011 122.820 0.007 0.000 2.386 65 A HA 0.466 4.795 4.320 0.015 0.000 0.246 65 A C 0.516 178.121 177.584 0.034 0.000 1.089 65 A CA -0.445 51.627 52.037 0.058 0.000 0.790 65 A CB -0.210 18.912 19.000 0.203 0.000 1.042 65 A HN 0.791 nan 8.150 nan 0.000 0.497 66 D N -0.054 120.360 120.400 0.022 0.000 2.362 66 D HA 0.056 4.705 4.640 0.015 0.000 0.238 66 D C 0.007 176.310 176.300 0.006 0.000 1.212 66 D CA -0.032 53.975 54.000 0.011 0.000 0.902 66 D CB 0.338 41.142 40.800 0.008 0.000 1.180 66 D HN 0.398 nan 8.370 nan 0.000 0.445 67 D N -0.327 120.076 120.400 0.005 0.000 2.393 67 D HA -0.141 4.508 4.640 0.015 0.000 0.220 67 D C 1.627 177.924 176.300 -0.005 0.000 0.974 67 D CA 0.638 54.639 54.000 0.003 0.000 0.931 67 D CB -0.080 40.722 40.800 0.004 0.000 0.889 67 D HN 0.417 nan 8.370 nan 0.000 0.512 68 R N -0.126 120.366 120.500 -0.014 0.000 2.189 68 R HA -0.067 4.282 4.340 0.015 0.000 0.223 68 R C 2.163 178.438 176.300 -0.042 0.000 1.092 68 R CA 0.778 56.863 56.100 -0.025 0.000 0.989 68 R CB 0.017 30.298 30.300 -0.032 0.000 0.876 68 R HN 0.255 nan 8.270 nan 0.000 0.457 69 V N -1.808 118.076 119.914 -0.050 0.000 3.129 69 V HA -0.020 4.109 4.120 0.015 0.000 0.259 69 V C 1.205 177.289 176.094 -0.018 0.000 1.116 69 V CA 1.039 63.297 62.300 -0.070 0.000 1.127 69 V CB -0.333 31.432 31.823 -0.097 0.000 0.742 69 V HN 0.070 nan 8.190 nan 0.000 0.474 70 N N 2.182 120.880 118.700 -0.004 0.000 2.060 70 N HA -0.104 4.645 4.740 0.015 0.000 0.195 70 N C -0.611 174.902 175.510 0.005 0.000 1.028 70 N CA 2.589 55.643 53.050 0.006 0.000 0.861 70 N CB -1.830 36.660 38.487 0.006 0.000 1.029 70 N HN 0.471 nan 8.380 nan 0.000 0.428 71 P HA 0.131 nan 4.420 nan 0.000 0.233 71 P C 0.486 177.793 177.300 0.013 0.000 1.167 71 P CA 0.617 63.720 63.100 0.004 0.000 0.770 71 P CB 0.124 31.826 31.700 0.004 0.000 0.837 72 C N -1.456 117.857 119.300 0.021 0.000 2.527 72 C HA 0.191 4.660 4.460 0.015 0.000 0.280 72 C C 1.047 176.093 174.990 0.093 0.000 1.353 72 C CA -0.035 59.025 59.018 0.071 0.000 1.749 72 C CB -0.450 27.318 27.740 0.047 0.000 2.088 72 C HN 0.091 nan 8.230 nan 0.000 0.508 73 I N 2.132 122.728 120.570 0.045 0.000 2.307 73 I HA 0.275 4.454 4.170 0.015 0.000 0.289 73 I C 1.278 177.376 176.117 -0.031 0.000 1.021 73 I CA 0.306 61.620 61.300 0.022 0.000 1.224 73 I CB 0.420 38.467 38.000 0.077 0.000 1.376 73 I HN 0.272 nan 8.210 nan 0.000 0.470 74 G N 4.671 113.406 108.800 -0.108 0.000 2.662 74 G HA2 0.348 4.317 3.960 0.015 0.000 0.212 74 G HA3 0.348 4.317 3.960 0.015 0.000 0.212 74 G C 0.593 175.438 174.900 -0.091 0.000 1.141 74 G CA 0.249 45.283 45.100 -0.111 0.000 0.797 74 G HN 0.720 nan 8.290 nan 0.000 0.531 75 G N -1.305 107.446 108.800 -0.080 0.000 2.698 75 G HA2 0.487 4.456 3.960 0.015 0.000 0.293 75 G HA3 0.487 4.456 3.960 0.015 0.000 0.293 75 G C -2.110 172.879 174.900 0.147 0.000 1.437 75 G CA -0.382 44.749 45.100 0.053 0.000 0.852 75 G HN 0.330 nan 8.290 nan 0.000 0.499 76 V N 1.728 121.793 119.914 0.252 0.000 2.569 76 V HA 0.410 4.540 4.120 0.015 0.000 0.301 76 V C -0.217 175.924 176.094 0.079 0.000 1.044 76 V CA -0.550 61.826 62.300 0.126 0.000 0.874 76 V CB 1.494 33.327 31.823 0.016 0.000 1.002 76 V HN 0.673 nan 8.190 nan 0.000 0.424 77 I N 5.930 126.542 120.570 0.070 0.000 2.342 77 I HA 0.449 4.628 4.170 0.015 0.000 0.291 77 I C -0.359 175.706 176.117 -0.087 0.000 1.010 77 I CA -0.138 61.129 61.300 -0.055 0.000 1.308 77 I CB 1.008 39.037 38.000 0.050 0.000 1.400 77 I HN 0.354 nan 8.210 nan 0.000 0.488 78 L N 5.366 126.497 121.223 -0.153 0.000 2.303 78 L HA 0.536 4.885 4.340 0.015 0.000 0.266 78 L C -0.591 176.260 176.870 -0.031 0.000 1.011 78 L CA -0.810 53.970 54.840 -0.100 0.000 0.818 78 L CB 2.096 44.061 42.059 -0.156 0.000 1.326 78 L HN 0.386 nan 8.230 nan 0.000 0.435 79 F N -0.439 119.452 119.950 -0.099 0.000 2.377 79 F HA 0.266 4.815 4.527 0.035 0.000 0.328 79 F C 1.411 177.211 175.800 0.000 0.000 1.094 79 F CA -0.107 57.871 58.000 -0.036 0.000 1.093 79 F CB 0.928 39.934 39.000 0.010 0.000 1.214 79 F HN 0.536 nan 8.300 nan 0.000 0.518 80 H N 1.802 120.353 119.070 -0.866 0.000 2.297 80 H HA -0.261 4.303 4.556 0.013 0.000 0.289 80 H C 2.159 177.418 175.328 -0.116 0.000 1.105 80 H CA 2.729 58.502 56.048 -0.457 0.000 1.219 80 H CB -0.099 29.367 29.762 -0.494 0.000 1.351 80 H HN 0.827 nan 8.280 nan 0.000 0.481 81 E N -0.958 119.243 120.200 0.003 0.000 2.049 81 E HA -0.218 4.141 4.350 0.015 0.000 0.198 81 E C 2.005 178.719 176.600 0.189 0.000 1.007 81 E CA 2.168 58.707 56.400 0.231 0.000 0.809 81 E CB -0.187 29.744 29.700 0.384 0.000 0.749 81 E HN 0.601 nan 8.360 nan 0.000 0.450 82 T N 1.497 116.165 114.554 0.189 0.000 2.833 82 T HA -0.168 4.192 4.350 0.015 0.000 0.269 82 T C 1.761 176.532 174.700 0.117 0.000 1.054 82 T CA 1.079 63.297 62.100 0.198 0.000 1.135 82 T CB -0.275 68.653 68.868 0.100 0.000 0.869 82 T HN 0.141 nan 8.240 nan 0.000 0.466 83 L N 0.187 121.327 121.223 -0.138 0.000 2.191 83 L HA -0.029 4.320 4.340 0.015 0.000 0.212 83 L C 0.999 177.517 176.870 -0.587 0.000 1.103 83 L CA 1.596 56.187 54.840 -0.414 0.000 0.769 83 L CB -0.470 41.166 42.059 -0.706 0.000 0.908 83 L HN 0.300 nan 8.230 nan 0.000 0.438 84 Y N -1.210 119.055 120.300 -0.059 0.000 2.636 84 Y HA 0.348 4.907 4.550 0.015 0.000 0.260 84 Y C 0.771 176.634 175.900 -0.063 0.000 1.177 84 Y CA -0.657 57.404 58.100 -0.066 0.000 1.209 84 Y CB -0.151 38.257 38.460 -0.087 0.000 1.166 84 Y HN 0.224 nan 8.280 nan 0.000 0.531 85 Q N 0.562 120.370 119.800 0.014 0.000 2.193 85 Q HA 0.500 4.850 4.340 0.015 0.000 0.246 85 Q C -0.557 175.066 176.000 -0.629 0.000 0.959 85 Q CA -0.805 54.906 55.803 -0.154 0.000 0.904 85 Q CB 1.829 30.604 28.738 0.061 0.000 1.238 85 Q HN 0.146 nan 8.270 nan 0.000 0.469 86 K N -0.084 119.886 120.400 -0.717 0.000 2.385 86 K HA 0.663 4.992 4.320 0.015 0.000 0.248 86 K C -1.019 175.098 176.600 -0.806 0.000 0.955 86 K CA -0.698 55.134 56.287 -0.759 0.000 0.816 86 K CB 1.947 34.255 32.500 -0.320 0.000 1.250 86 K HN 0.639 nan 8.250 nan 0.000 0.434 87 A N 0.692 123.180 122.820 -0.555 0.000 2.280 87 A HA 0.106 4.435 4.320 0.015 0.000 0.268 87 A C 0.381 177.923 177.584 -0.069 0.000 1.111 87 A CA -0.148 51.799 52.037 -0.150 0.000 0.814 87 A CB 0.045 19.067 19.000 0.038 0.000 1.093 87 A HN 0.830 nan 8.150 nan 0.000 0.498 88 D N 0.118 120.530 120.400 0.019 0.000 2.221 88 D HA -0.146 4.503 4.640 0.015 0.000 0.204 88 D C 0.775 177.083 176.300 0.012 0.000 0.982 88 D CA 1.831 55.852 54.000 0.035 0.000 0.857 88 D CB -0.189 40.656 40.800 0.075 0.000 0.934 88 D HN 0.708 nan 8.370 nan 0.000 0.475 89 D N -1.279 119.122 120.400 0.001 0.000 2.328 89 D HA 0.153 4.802 4.640 0.015 0.000 0.226 89 D C 1.511 177.798 176.300 -0.021 0.000 1.066 89 D CA 0.595 54.593 54.000 -0.002 0.000 0.861 89 D CB -0.129 40.674 40.800 0.004 0.000 0.912 89 D HN 0.174 nan 8.370 nan 0.000 0.521 90 G N 0.342 109.116 108.800 -0.044 0.000 2.179 90 G HA2 -0.343 3.626 3.960 0.015 0.000 0.260 90 G HA3 -0.343 3.626 3.960 0.015 0.000 0.260 90 G C 0.281 175.133 174.900 -0.079 0.000 0.977 90 G CA -0.127 44.937 45.100 -0.059 0.000 0.641 90 G HN 0.449 nan 8.290 nan 0.000 0.533 91 R N 1.164 121.617 120.500 -0.078 0.000 2.347 91 R HA 0.366 4.715 4.340 0.015 0.000 0.304 91 R C -2.435 173.780 176.300 -0.141 0.000 1.072 91 R CA -1.558 54.498 56.100 -0.073 0.000 0.980 91 R CB 0.547 30.830 30.300 -0.029 0.000 0.986 91 R HN 0.136 nan 8.270 nan 0.000 0.448 92 P HA -0.060 nan 4.420 nan 0.000 0.268 92 P C 0.203 177.451 177.300 -0.086 0.000 1.205 92 P CA 0.086 63.090 63.100 -0.160 0.000 0.771 92 P CB 0.352 32.003 31.700 -0.081 0.000 0.858 93 F N 3.775 123.681 119.950 -0.074 0.000 2.154 93 F HA -0.121 4.420 4.527 0.024 0.000 0.301 93 F C -0.498 175.245 175.800 -0.095 0.000 1.087 93 F CA 1.700 59.646 58.000 -0.090 0.000 1.274 93 F CB -2.681 36.255 39.000 -0.108 0.000 1.009 93 F HN 0.440 nan 8.300 nan 0.000 0.485 94 P HA -0.213 nan 4.420 nan 0.000 0.216 94 P C 1.732 179.040 177.300 0.012 0.000 1.150 94 P CA 1.699 64.796 63.100 -0.004 0.000 0.837 94 P CB -0.158 31.502 31.700 -0.066 0.000 0.786 95 Q N -0.267 119.541 119.800 0.014 0.000 2.079 95 Q HA -0.123 4.226 4.340 0.015 0.000 0.200 95 Q C 1.889 177.906 176.000 0.029 0.000 0.974 95 Q CA 1.420 57.232 55.803 0.014 0.000 0.840 95 Q CB -0.430 28.309 28.738 0.002 0.000 0.898 95 Q HN 0.019 nan 8.270 nan 0.000 0.430 96 V N 1.096 121.043 119.914 0.056 0.000 2.255 96 V HA -0.312 3.817 4.120 0.015 0.000 0.247 96 V C 2.304 178.422 176.094 0.040 0.000 1.051 96 V CA 1.873 64.212 62.300 0.065 0.000 1.018 96 V CB -0.530 31.376 31.823 0.138 0.000 0.641 96 V HN 0.400 nan 8.190 nan 0.000 0.445 97 I N -0.496 120.095 120.570 0.034 0.000 2.163 97 I HA -0.291 3.888 4.170 0.015 0.000 0.243 97 I C 2.605 178.735 176.117 0.022 0.000 1.085 97 I CA 1.783 63.092 61.300 0.016 0.000 1.347 97 I CB -0.469 37.533 38.000 0.002 0.000 1.044 97 I HN 0.275 nan 8.210 nan 0.000 0.408 98 K N 0.670 121.083 120.400 0.022 0.000 2.063 98 K HA -0.176 4.153 4.320 0.015 0.000 0.208 98 K C 2.241 178.853 176.600 0.019 0.000 1.048 98 K CA 1.933 58.233 56.287 0.022 0.000 0.928 98 K CB -0.315 32.196 32.500 0.019 0.000 0.713 98 K HN 0.414 nan 8.250 nan 0.000 0.442 99 S N 1.190 116.901 115.700 0.019 0.000 2.440 99 S HA -0.127 4.352 4.470 0.015 0.000 0.238 99 S C 1.447 176.057 174.600 0.016 0.000 1.010 99 S CA 1.110 59.320 58.200 0.016 0.000 0.972 99 S CB -0.120 63.090 63.200 0.016 0.000 0.774 99 S HN 0.230 nan 8.310 nan 0.000 0.501 100 K N 0.550 120.961 120.400 0.018 0.000 2.410 100 K HA 0.332 4.661 4.320 0.015 0.000 0.200 100 K C 1.076 177.685 176.600 0.016 0.000 1.023 100 K CA 0.310 56.607 56.287 0.017 0.000 1.149 100 K CB 0.128 32.640 32.500 0.020 0.000 0.859 100 K HN 0.507 nan 8.250 nan 0.000 0.514 101 G N 0.989 109.799 108.800 0.016 0.000 2.143 101 G HA2 -0.230 3.739 3.960 0.015 0.000 0.249 101 G HA3 -0.230 3.739 3.960 0.015 0.000 0.249 101 G C 0.269 175.179 174.900 0.016 0.000 0.981 101 G CA -0.137 44.971 45.100 0.014 0.000 0.665 101 G HN 0.475 nan 8.290 nan 0.000 0.528 102 G N -1.054 107.760 108.800 0.024 0.000 2.410 102 G HA2 0.694 4.664 3.960 0.015 0.000 0.330 102 G HA3 0.694 4.664 3.960 0.015 0.000 0.330 102 G C -0.121 174.813 174.900 0.058 0.000 1.142 102 G CA -0.094 45.026 45.100 0.033 0.000 0.902 102 G HN 0.878 nan 8.290 nan 0.000 0.491 103 V N 0.954 120.924 119.914 0.094 0.000 2.509 103 V HA 0.274 4.404 4.120 0.015 0.000 0.284 103 V C 0.306 176.564 176.094 0.273 0.000 1.047 103 V CA -0.639 61.763 62.300 0.171 0.000 0.952 103 V CB 1.529 33.463 31.823 0.185 0.000 0.988 103 V HN 0.472 nan 8.190 nan 0.000 0.469 104 V N 3.839 123.835 119.914 0.137 0.000 2.461 104 V HA 0.660 4.789 4.120 0.015 0.000 0.275 104 V C 0.798 176.654 176.094 -0.397 0.000 1.047 104 V CA 0.053 62.324 62.300 -0.048 0.000 0.955 104 V CB 1.140 32.906 31.823 -0.094 0.000 0.988 104 V HN 1.021 nan 8.190 nan 0.000 0.471 105 G N 3.698 111.981 108.800 -0.862 0.000 2.453 105 G HA2 0.724 4.693 3.960 0.015 0.000 0.323 105 G HA3 0.724 4.693 3.960 0.015 0.000 0.323 105 G C -1.523 172.908 174.900 -0.783 0.000 1.198 105 G CA -0.550 43.523 45.100 -1.713 0.000 0.959 105 G HN 0.596 nan 8.290 nan 0.000 0.482 106 I N 0.013 120.204 120.570 -0.632 0.000 2.533 106 I HA 0.448 4.627 4.170 0.015 0.000 0.290 106 I C -0.111 175.833 176.117 -0.289 0.000 1.056 106 I CA -1.261 59.746 61.300 -0.488 0.000 1.057 106 I CB 1.989 39.529 38.000 -0.767 0.000 1.240 106 I HN 0.390 nan 8.210 nan 0.000 0.423 107 K N 6.258 126.550 120.400 -0.181 0.000 2.339 107 K HA 0.319 4.648 4.320 0.015 0.000 0.286 107 K C 0.289 176.872 176.600 -0.028 0.000 1.050 107 K CA 0.131 56.394 56.287 -0.041 0.000 0.956 107 K CB 0.866 33.402 32.500 0.061 0.000 0.990 107 K HN 0.640 nan 8.250 nan 0.000 0.475 108 V N -0.014 119.937 119.914 0.061 0.000 3.556 108 V HA 0.090 4.220 4.120 0.015 0.000 0.287 108 V C 0.118 176.250 176.094 0.064 0.000 1.422 108 V CA -0.020 62.376 62.300 0.161 0.000 1.038 108 V CB -0.435 31.601 31.823 0.354 0.000 0.850 108 V HN 0.820 nan 8.190 nan 0.000 0.437 109 D N 0.774 121.049 120.400 -0.208 0.000 2.344 109 D HA 0.229 4.878 4.640 0.015 0.000 0.244 109 D C 0.255 176.319 176.300 -0.394 0.000 1.134 109 D CA -0.307 53.254 54.000 -0.731 0.000 0.930 109 D CB 0.843 40.802 40.800 -1.401 0.000 1.175 109 D HN 0.234 nan 8.370 nan 0.000 0.437 110 K N 0.795 120.948 120.400 -0.411 0.000 2.699 110 K HA 0.419 4.749 4.320 0.015 0.000 0.210 110 K C 0.235 176.720 176.600 -0.192 0.000 1.076 110 K CA -0.275 55.897 56.287 -0.192 0.000 1.109 110 K CB 0.476 32.913 32.500 -0.105 0.000 0.862 110 K HN 0.734 nan 8.250 nan 0.000 0.470 111 G N 0.769 109.406 108.800 -0.271 0.000 2.756 111 G HA2 -0.235 3.735 3.960 0.015 0.000 0.678 111 G HA3 -0.235 3.735 3.960 0.015 0.000 0.678 111 G C -0.247 174.537 174.900 -0.193 0.000 1.349 111 G CA -0.541 44.437 45.100 -0.203 0.000 0.847 111 G HN 0.212 nan 8.290 nan 0.000 0.548 112 V N -1.673 118.162 119.914 -0.132 0.000 2.904 112 V HA 0.890 5.020 4.120 0.015 0.000 0.305 112 V C 1.001 177.062 176.094 -0.056 0.000 1.067 112 V CA 0.182 62.430 62.300 -0.088 0.000 1.044 112 V CB 1.207 32.993 31.823 -0.061 0.000 1.050 112 V HN 2.311 nan 8.190 nan 0.000 0.475 113 V N -0.966 118.929 119.914 -0.033 0.000 3.049 113 V HA 0.746 4.875 4.120 0.015 0.000 0.309 113 V C -2.822 173.264 176.094 -0.014 0.000 1.148 113 V CA -2.169 60.118 62.300 -0.021 0.000 0.990 113 V CB 1.874 33.690 31.823 -0.012 0.000 1.039 113 V HN 0.904 nan 8.190 nan 0.000 0.430 114 P HA 0.326 nan 4.420 nan 0.000 0.276 114 P C -0.741 176.551 177.300 -0.013 0.000 1.230 114 P CA -0.116 62.971 63.100 -0.022 0.000 0.776 114 P CB 1.156 32.834 31.700 -0.036 0.000 0.888 115 L N 2.758 123.974 121.223 -0.010 0.000 2.261 115 L HA 0.362 4.711 4.340 0.015 0.000 0.289 115 L C 1.096 177.960 176.870 -0.011 0.000 1.059 115 L CA -0.791 54.047 54.840 -0.002 0.000 0.816 115 L CB 0.800 42.863 42.059 0.007 0.000 1.191 115 L HN 0.434 nan 8.230 nan 0.000 0.431 116 A N 2.716 125.530 122.820 -0.010 0.000 2.531 116 A HA 0.426 4.756 4.320 0.015 0.000 0.236 116 A C 1.275 178.852 177.584 -0.011 0.000 1.062 116 A CA 0.644 52.673 52.037 -0.014 0.000 0.760 116 A CB 0.054 19.048 19.000 -0.010 0.000 0.995 116 A HN 1.128 nan 8.150 nan 0.000 0.501 117 G N 1.014 109.805 108.800 -0.015 0.000 2.148 117 G HA2 -0.101 3.868 3.960 0.015 0.000 0.254 117 G HA3 -0.101 3.868 3.960 0.015 0.000 0.254 117 G C 0.416 175.313 174.900 -0.005 0.000 0.981 117 G CA 1.259 46.353 45.100 -0.010 0.000 0.670 117 G HN 2.308 nan 8.290 nan 0.000 0.528 118 T N -2.842 111.708 114.554 -0.008 0.000 2.926 118 T HA 0.605 4.964 4.350 0.015 0.000 0.289 118 T C -0.073 174.629 174.700 0.003 0.000 1.054 118 T CA -0.290 61.815 62.100 0.008 0.000 1.015 118 T CB 1.937 70.812 68.868 0.013 0.000 1.167 118 T HN 0.238 nan 8.240 nan 0.000 0.526 119 N N 0.468 119.197 118.700 0.048 0.000 2.895 119 N HA 0.360 5.109 4.740 0.015 0.000 0.277 119 N C 1.298 176.838 175.510 0.051 0.000 1.185 119 N CA 0.821 53.918 53.050 0.078 0.000 1.106 119 N CB -1.026 37.574 38.487 0.188 0.000 1.422 119 N HN 1.211 nan 8.380 nan 0.000 0.521 120 G N 1.100 109.840 108.800 -0.100 0.000 2.198 120 G HA2 -0.282 3.688 3.960 0.015 0.000 0.260 120 G HA3 -0.282 3.688 3.960 0.015 0.000 0.260 120 G C -0.099 174.799 174.900 -0.003 0.000 1.025 120 G CA 0.246 45.276 45.100 -0.118 0.000 0.769 120 G HN 0.591 nan 8.290 nan 0.000 0.507 121 E N -0.077 120.126 120.200 0.005 0.000 2.314 121 E HA 0.645 5.004 4.350 0.015 0.000 0.262 121 E C 0.725 177.329 176.600 0.006 0.000 1.093 121 E CA 0.162 56.574 56.400 0.020 0.000 0.908 121 E CB 1.056 30.774 29.700 0.030 0.000 1.091 121 E HN 0.462 nan 8.360 nan 0.000 0.425 122 T N -2.094 112.468 114.554 0.012 0.000 2.865 122 T HA 0.549 4.908 4.350 0.015 0.000 0.294 122 T C -0.268 174.444 174.700 0.020 0.000 1.119 122 T CA -0.785 61.319 62.100 0.008 0.000 1.007 122 T CB 1.965 70.832 68.868 -0.002 0.000 1.225 122 T HN 0.392 nan 8.240 nan 0.000 0.515 123 T N -0.638 113.930 114.554 0.024 0.000 2.742 123 T HA 0.727 5.086 4.350 0.015 0.000 0.282 123 T C -1.119 173.607 174.700 0.043 0.000 1.025 123 T CA -0.433 61.697 62.100 0.051 0.000 1.020 123 T CB 1.678 70.584 68.868 0.063 0.000 1.317 123 T HN 0.870 nan 8.240 nan 0.000 0.538 124 T N 1.913 116.527 114.554 0.100 0.000 2.876 124 T HA 0.564 4.923 4.350 0.015 0.000 0.289 124 T C -0.774 173.984 174.700 0.097 0.000 1.014 124 T CA -0.728 61.379 62.100 0.010 0.000 0.986 124 T CB 1.593 70.406 68.868 -0.093 0.000 1.021 124 T HN 0.726 nan 8.240 nan 0.000 0.458 125 Q N 0.733 120.483 119.800 -0.083 0.000 2.240 125 Q HA 0.784 5.134 4.340 0.015 0.000 0.260 125 Q C 0.490 176.400 176.000 -0.150 0.000 1.018 125 Q CA -1.015 54.799 55.803 0.019 0.000 0.898 125 Q CB 1.502 30.244 28.738 0.006 0.000 1.301 125 Q HN 0.862 nan 8.270 nan 0.000 0.469 126 G N -0.329 108.546 108.800 0.125 0.000 2.507 126 G HA2 -0.151 3.819 3.960 0.015 0.000 0.205 126 G HA3 -0.151 3.819 3.960 0.015 0.000 0.205 126 G C 0.387 175.543 174.900 0.427 0.000 0.996 126 G CA -0.000 45.186 45.100 0.143 0.000 0.776 126 G HN 0.488 nan 8.290 nan 0.000 0.532 127 L N 0.702 122.181 121.223 0.426 0.000 2.240 127 L HA 0.163 4.513 4.340 0.015 0.000 0.211 127 L C 0.522 177.494 176.870 0.169 0.000 1.106 127 L CA 0.379 55.385 54.840 0.277 0.000 0.793 127 L CB -0.307 41.857 42.059 0.175 0.000 0.927 127 L HN 0.061 nan 8.230 nan 0.000 0.446 128 D N 1.338 121.819 120.400 0.135 0.000 2.451 128 D HA 0.186 4.835 4.640 0.015 0.000 0.254 128 D C 1.249 177.593 176.300 0.074 0.000 1.204 128 D CA 1.163 55.214 54.000 0.085 0.000 0.896 128 D CB 0.670 41.507 40.800 0.062 0.000 1.136 128 D HN 0.304 nan 8.370 nan 0.000 0.499 129 G N 2.147 110.980 108.800 0.056 0.000 2.168 129 G HA2 -0.350 3.620 3.960 0.015 0.000 0.257 129 G HA3 -0.350 3.620 3.960 0.015 0.000 0.257 129 G C 1.015 175.948 174.900 0.054 0.000 0.997 129 G CA 0.536 45.659 45.100 0.039 0.000 0.708 129 G HN 0.513 nan 8.290 nan 0.000 0.520 130 L N 1.035 122.315 121.223 0.095 0.000 2.083 130 L HA 0.090 4.440 4.340 0.015 0.000 0.209 130 L C 2.745 179.673 176.870 0.097 0.000 1.083 130 L CA 3.051 57.972 54.840 0.135 0.000 0.752 130 L CB -0.812 41.365 42.059 0.197 0.000 0.899 130 L HN 0.385 nan 8.230 nan 0.000 0.433 131 S N -0.765 114.974 115.700 0.064 0.000 2.359 131 S HA -0.230 4.249 4.470 0.015 0.000 0.224 131 S C 1.867 176.482 174.600 0.025 0.000 1.035 131 S CA 1.659 59.885 58.200 0.043 0.000 1.018 131 S CB -0.228 62.989 63.200 0.029 0.000 0.876 131 S HN 0.597 nan 8.310 nan 0.000 0.448 132 E N 0.862 121.067 120.200 0.007 0.000 2.110 132 E HA -0.011 4.349 4.350 0.015 0.000 0.193 132 E C 2.389 178.953 176.600 -0.060 0.000 0.988 132 E CA 0.925 57.313 56.400 -0.021 0.000 0.804 132 E CB -0.156 29.528 29.700 -0.026 0.000 0.745 132 E HN 0.445 nan 8.360 nan 0.000 0.458 133 R N -0.362 120.097 120.500 -0.069 0.000 2.092 133 R HA -0.044 4.305 4.340 0.015 0.000 0.231 133 R C 2.308 178.492 176.300 -0.194 0.000 1.119 133 R CA 1.229 57.202 56.100 -0.212 0.000 0.970 133 R CB -0.584 29.642 30.300 -0.122 0.000 0.864 133 R HN 0.269 nan 8.270 nan 0.000 0.440 134 C N 0.197 119.527 119.300 0.050 0.000 2.446 134 C HA -0.027 4.442 4.460 0.015 0.000 0.277 134 C C 2.945 177.992 174.990 0.095 0.000 1.275 134 C CA 0.744 59.859 59.018 0.162 0.000 1.727 134 C CB -0.885 26.940 27.740 0.141 0.000 2.010 134 C HN 0.574 nan 8.230 nan 0.000 0.486 135 A N -0.103 122.737 122.820 0.034 0.000 1.908 135 A HA -0.265 4.064 4.320 0.015 0.000 0.218 135 A C 2.058 179.653 177.584 0.017 0.000 1.181 135 A CA 2.255 54.306 52.037 0.025 0.000 0.627 135 A CB -0.633 18.372 19.000 0.007 0.000 0.818 135 A HN 0.600 nan 8.150 nan 0.000 0.445 136 Q N -1.424 118.353 119.800 -0.037 0.000 2.083 136 Q HA -0.122 4.227 4.340 0.015 0.000 0.198 136 Q C 1.707 177.735 176.000 0.047 0.000 0.969 136 Q CA 1.761 57.538 55.803 -0.042 0.000 0.838 136 Q CB -0.522 28.132 28.738 -0.141 0.000 0.900 136 Q HN 0.681 nan 8.270 nan 0.000 0.436 137 Y N 0.290 120.634 120.300 0.074 0.000 2.224 137 Y HA -0.117 4.444 4.550 0.019 0.000 0.289 137 Y C 2.161 178.063 175.900 0.002 0.000 1.146 137 Y CA 1.422 59.543 58.100 0.035 0.000 1.182 137 Y CB -0.515 37.956 38.460 0.019 0.000 0.983 137 Y HN 0.112 nan 8.280 nan 0.000 0.524 138 K N 0.996 121.500 120.400 0.173 0.000 2.026 138 K HA -0.159 4.170 4.320 0.015 0.000 0.208 138 K C 1.811 178.454 176.600 0.073 0.000 1.048 138 K CA 1.707 58.053 56.287 0.099 0.000 0.929 138 K CB -0.187 32.361 32.500 0.079 0.000 0.713 138 K HN 0.165 nan 8.250 nan 0.000 0.439 139 K N 0.195 120.637 120.400 0.070 0.000 2.147 139 K HA -0.101 4.229 4.320 0.015 0.000 0.205 139 K C 0.826 177.463 176.600 0.061 0.000 1.049 139 K CA 1.416 57.737 56.287 0.055 0.000 0.936 139 K CB -0.058 32.471 32.500 0.048 0.000 0.722 139 K HN 0.222 nan 8.250 nan 0.000 0.446 140 D N -0.577 119.875 120.400 0.087 0.000 2.324 140 D HA 0.051 4.700 4.640 0.015 0.000 0.235 140 D C 0.932 177.228 176.300 -0.007 0.000 1.095 140 D CA 0.623 54.664 54.000 0.068 0.000 0.871 140 D CB 0.728 41.613 40.800 0.141 0.000 0.906 140 D HN 0.446 nan 8.370 nan 0.000 0.522 141 G N -0.012 108.792 108.800 0.006 0.000 2.184 141 G HA2 -0.147 3.822 3.960 0.015 0.000 0.206 141 G HA3 -0.147 3.822 3.960 0.015 0.000 0.206 141 G C 0.468 175.347 174.900 -0.035 0.000 0.995 141 G CA -0.038 45.051 45.100 -0.019 0.000 0.651 141 G HN 0.571 nan 8.290 nan 0.000 0.511 142 A N 0.090 122.885 122.820 -0.042 0.000 2.310 142 A HA 0.685 5.014 4.320 0.015 0.000 0.299 142 A C 0.641 178.217 177.584 -0.014 0.000 1.147 142 A CA 0.364 52.346 52.037 -0.092 0.000 0.818 142 A CB 0.656 19.551 19.000 -0.174 0.000 1.096 142 A HN 0.095 nan 8.150 nan 0.000 0.495 143 D N 0.143 120.552 120.400 0.014 0.000 2.479 143 D HA 0.205 4.854 4.640 0.015 0.000 0.216 143 D C -0.397 176.032 176.300 0.214 0.000 1.110 143 D CA 0.823 54.894 54.000 0.119 0.000 0.841 143 D CB 0.451 41.345 40.800 0.156 0.000 1.040 143 D HN 0.542 nan 8.370 nan 0.000 0.505 144 F N 0.144 120.100 119.950 0.010 0.000 2.643 144 F HA 0.803 5.337 4.527 0.011 0.000 0.314 144 F C -1.283 174.539 175.800 0.036 0.000 1.096 144 F CA -1.563 56.449 58.000 0.019 0.000 0.953 144 F CB 1.205 40.208 39.000 0.005 0.000 1.345 144 F HN -0.193 nan 8.300 nan 0.000 0.468 145 A N 1.752 124.699 122.820 0.211 0.000 2.435 145 A HA 0.823 5.152 4.320 0.015 0.000 0.296 145 A C -1.511 176.277 177.584 0.339 0.000 1.147 145 A CA -0.905 51.232 52.037 0.166 0.000 0.775 145 A CB 1.971 21.150 19.000 0.299 0.000 1.340 145 A HN 0.807 nan 8.150 nan 0.000 0.427 146 K N 1.058 121.613 120.400 0.257 0.000 2.443 146 K HA 0.371 4.700 4.320 0.015 0.000 0.252 146 K C -2.294 174.376 176.600 0.117 0.000 0.933 146 K CA -0.317 56.102 56.287 0.220 0.000 0.792 146 K CB 1.683 34.257 32.500 0.124 0.000 1.185 146 K HN 0.804 nan 8.250 nan 0.000 0.425 147 W N 6.470 127.607 121.300 -0.272 0.000 2.968 147 W HA 0.376 5.048 4.660 0.021 0.000 0.337 147 W C -1.545 174.793 176.519 -0.302 0.000 1.060 147 W CA -0.601 56.423 57.345 -0.536 0.000 1.240 147 W CB 1.198 29.726 29.460 -1.554 0.000 1.370 147 W HN 0.714 nan 8.180 nan 0.000 0.459 148 R N 5.204 125.580 120.500 -0.207 0.000 2.338 148 R HA 0.630 4.979 4.340 0.015 0.000 0.317 148 R C -1.201 175.058 176.300 -0.069 0.000 0.968 148 R CA -0.012 56.046 56.100 -0.070 0.000 0.849 148 R CB 0.972 31.221 30.300 -0.086 0.000 1.128 148 R HN 0.441 nan 8.270 nan 0.000 0.448 149 C N 3.922 123.265 119.300 0.072 0.000 2.391 149 C HA 0.635 5.105 4.460 0.015 0.000 0.339 149 C C -0.584 174.426 174.990 0.034 0.000 1.205 149 C CA -0.530 58.535 59.018 0.078 0.000 1.937 149 C CB 1.550 29.372 27.740 0.136 0.000 2.341 149 C HN 0.572 nan 8.230 nan 0.000 0.516 150 V N 4.526 124.452 119.914 0.020 0.000 2.531 150 V HA 0.574 4.703 4.120 0.015 0.000 0.301 150 V C -0.443 175.664 176.094 0.022 0.000 1.034 150 V CA -0.319 61.990 62.300 0.015 0.000 0.865 150 V CB 1.411 33.232 31.823 -0.004 0.000 0.995 150 V HN 0.691 nan 8.190 nan 0.000 0.424 151 L N 3.805 125.044 121.223 0.026 0.000 2.341 151 L HA 0.719 5.068 4.340 0.015 0.000 0.267 151 L C -0.443 176.444 176.870 0.029 0.000 1.009 151 L CA -0.719 54.138 54.840 0.027 0.000 0.819 151 L CB 2.432 44.505 42.059 0.024 0.000 1.323 151 L HN 0.568 nan 8.230 nan 0.000 0.425 152 K N 1.935 122.353 120.400 0.029 0.000 2.371 152 K HA 0.594 4.923 4.320 0.015 0.000 0.251 152 K C -1.328 175.273 176.600 0.003 0.000 0.934 152 K CA -0.596 55.709 56.287 0.030 0.000 0.798 152 K CB 1.943 34.473 32.500 0.051 0.000 1.204 152 K HN 0.506 nan 8.250 nan 0.000 0.427 153 I N 3.395 123.938 120.570 -0.044 0.000 2.325 153 I HA 0.372 4.551 4.170 0.015 0.000 0.291 153 I C 0.550 176.628 176.117 -0.066 0.000 1.019 153 I CA -0.087 61.135 61.300 -0.130 0.000 1.302 153 I CB 1.370 39.103 38.000 -0.446 0.000 1.401 153 I HN 0.825 nan 8.210 nan 0.000 0.485 154 G N 4.220 112.995 108.800 -0.041 0.000 2.782 154 G HA2 0.230 4.199 3.960 0.015 0.000 0.304 154 G HA3 0.230 4.199 3.960 0.015 0.000 0.304 154 G C 0.150 175.008 174.900 -0.070 0.000 1.315 154 G CA -0.216 44.865 45.100 -0.033 0.000 0.791 154 G HN 0.390 nan 8.290 nan 0.000 0.519 155 E N -0.153 119.949 120.200 -0.164 0.000 2.110 155 E HA -0.077 4.282 4.350 0.015 0.000 0.193 155 E C 1.118 177.565 176.600 -0.256 0.000 0.988 155 E CA 1.191 57.417 56.400 -0.289 0.000 0.804 155 E CB 0.004 29.388 29.700 -0.526 0.000 0.745 155 E HN 0.501 nan 8.360 nan 0.000 0.458 156 H N -0.996 118.096 119.070 0.038 0.000 2.785 156 H HA 0.217 4.782 4.556 0.016 0.000 0.268 156 H C 0.184 175.535 175.328 0.038 0.000 1.153 156 H CA 0.233 56.304 56.048 0.038 0.000 1.111 156 H CB 0.423 30.209 29.762 0.041 0.000 1.633 156 H HN 0.027 nan 8.280 nan 0.000 0.576 157 T N -0.812 113.803 114.554 0.102 0.000 2.907 157 T HA 0.439 4.799 4.350 0.015 0.000 0.292 157 T C -3.147 171.577 174.700 0.039 0.000 1.043 157 T CA -2.274 59.871 62.100 0.074 0.000 1.003 157 T CB 3.340 72.249 68.868 0.069 0.000 1.084 157 T HN -0.172 nan 8.240 nan 0.000 0.483 158 P HA 0.237 nan 4.420 nan 0.000 0.276 158 P C 0.146 177.479 177.300 0.056 0.000 1.230 158 P CA -0.249 62.878 63.100 0.044 0.000 0.776 158 P CB 0.883 32.601 31.700 0.030 0.000 0.888 159 S N 1.947 117.681 115.700 0.057 0.000 2.624 159 S HA 0.361 4.840 4.470 0.015 0.000 0.263 159 S C 1.635 176.260 174.600 0.040 0.000 1.287 159 S CA -0.033 58.200 58.200 0.055 0.000 0.990 159 S CB 0.533 63.764 63.200 0.052 0.000 0.950 159 S HN 0.508 nan 8.310 nan 0.000 0.561 160 A N 0.889 123.731 122.820 0.037 0.000 1.908 160 A HA -0.082 4.247 4.320 0.015 0.000 0.218 160 A C 2.065 179.663 177.584 0.023 0.000 1.181 160 A CA 1.800 53.854 52.037 0.028 0.000 0.627 160 A CB -1.151 17.865 19.000 0.026 0.000 0.818 160 A HN 0.980 nan 8.150 nan 0.000 0.445 161 L N -0.244 120.993 121.223 0.023 0.000 2.017 161 L HA -0.072 4.278 4.340 0.015 0.000 0.208 161 L C 2.672 179.556 176.870 0.022 0.000 1.073 161 L CA 2.403 57.256 54.840 0.021 0.000 0.745 161 L CB -0.940 41.130 42.059 0.019 0.000 0.894 161 L HN 0.343 nan 8.230 nan 0.000 0.432 162 A N -0.210 122.625 122.820 0.025 0.000 1.908 162 A HA -0.200 4.129 4.320 0.015 0.000 0.218 162 A C 2.287 179.884 177.584 0.023 0.000 1.181 162 A CA 2.237 54.290 52.037 0.026 0.000 0.627 162 A CB -0.929 18.089 19.000 0.031 0.000 0.818 162 A HN 0.552 nan 8.150 nan 0.000 0.445 163 I N -1.066 119.516 120.570 0.020 0.000 2.202 163 I HA -0.257 3.922 4.170 0.015 0.000 0.242 163 I C 2.774 178.894 176.117 0.006 0.000 1.091 163 I CA 1.599 62.905 61.300 0.011 0.000 1.368 163 I CB -0.357 37.649 38.000 0.010 0.000 1.058 163 I HN 0.391 nan 8.210 nan 0.000 0.410 164 M N 1.004 120.611 119.600 0.010 0.000 2.086 164 M HA -0.242 4.247 4.480 0.015 0.000 0.261 164 M C 2.229 178.534 176.300 0.009 0.000 1.067 164 M CA 2.149 57.454 55.300 0.009 0.000 1.116 164 M CB -0.737 31.872 32.600 0.015 0.000 1.348 164 M HN 0.166 nan 8.290 nan 0.000 0.407 165 E N 0.776 120.986 120.200 0.016 0.000 2.051 165 E HA -0.168 4.191 4.350 0.015 0.000 0.192 165 E C 1.662 178.273 176.600 0.018 0.000 0.991 165 E CA 1.951 58.364 56.400 0.021 0.000 0.799 165 E CB -0.573 29.145 29.700 0.029 0.000 0.748 165 E HN 0.560 nan 8.360 nan 0.000 0.449 166 N N 0.127 118.841 118.700 0.023 0.000 2.166 166 N HA -0.143 4.606 4.740 0.015 0.000 0.186 166 N C 1.679 177.181 175.510 -0.012 0.000 1.019 166 N CA 1.448 54.517 53.050 0.031 0.000 0.856 166 N CB -0.282 38.228 38.487 0.038 0.000 0.993 166 N HN 0.330 nan 8.380 nan 0.000 0.426 167 A N 1.230 124.030 122.820 -0.034 0.000 1.933 167 A HA -0.164 4.165 4.320 0.015 0.000 0.218 167 A C 2.127 179.639 177.584 -0.121 0.000 1.175 167 A CA 1.582 53.572 52.037 -0.079 0.000 0.628 167 A CB -0.704 18.259 19.000 -0.062 0.000 0.814 167 A HN 0.311 nan 8.150 nan 0.000 0.444 168 N N -0.450 118.199 118.700 -0.084 0.000 2.106 168 N HA -0.122 4.627 4.740 0.015 0.000 0.188 168 N C 1.546 176.922 175.510 -0.224 0.000 1.029 168 N CA 1.547 54.525 53.050 -0.120 0.000 0.848 168 N CB -0.286 38.198 38.487 -0.004 0.000 1.007 168 N HN 0.139 nan 8.380 nan 0.000 0.423 169 V N 0.360 120.193 119.914 -0.134 0.000 2.515 169 V HA -0.076 4.053 4.120 0.015 0.000 0.250 169 V C 2.018 177.886 176.094 -0.376 0.000 1.058 169 V CA 1.181 63.379 62.300 -0.170 0.000 1.064 169 V CB -0.351 31.486 31.823 0.024 0.000 0.675 169 V HN 0.355 nan 8.190 nan 0.000 0.461 170 L N -0.095 120.946 121.223 -0.303 0.000 2.083 170 L HA -0.115 4.234 4.340 0.015 0.000 0.209 170 L C 2.711 179.401 176.870 -0.300 0.000 1.083 170 L CA 1.608 56.252 54.840 -0.328 0.000 0.752 170 L CB -0.708 41.249 42.059 -0.171 0.000 0.899 170 L HN 0.425 nan 8.230 nan 0.000 0.433 171 A N -0.453 122.132 122.820 -0.392 0.000 1.930 171 A HA -0.163 4.167 4.320 0.015 0.000 0.217 171 A C 2.354 179.620 177.584 -0.529 0.000 1.175 171 A CA 1.110 52.840 52.037 -0.513 0.000 0.627 171 A CB -0.336 18.177 19.000 -0.813 0.000 0.815 171 A HN 0.225 nan 8.150 nan 0.000 0.443 172 R N -1.330 118.856 120.500 -0.523 0.000 2.081 172 R HA -0.151 4.198 4.340 0.015 0.000 0.235 172 R C 2.099 178.251 176.300 -0.247 0.000 1.131 172 R CA 1.782 57.710 56.100 -0.287 0.000 0.960 172 R CB -1.156 29.030 30.300 -0.188 0.000 0.856 172 R HN 0.794 nan 8.270 nan 0.000 0.436 173 Y N 1.059 121.041 120.300 -0.531 0.000 2.181 173 Y HA -0.151 4.410 4.550 0.018 0.000 0.288 173 Y C 2.141 177.868 175.900 -0.288 0.000 1.146 173 Y CA 1.374 59.143 58.100 -0.552 0.000 1.164 173 Y CB -0.484 37.272 38.460 -1.173 0.000 0.982 173 Y HN 0.031 nan 8.280 nan 0.000 0.515 174 A N -0.450 121.957 122.820 -0.689 0.000 1.930 174 A HA -0.162 4.167 4.320 0.015 0.000 0.217 174 A C 2.521 179.906 177.584 -0.331 0.000 1.175 174 A CA 1.793 53.451 52.037 -0.632 0.000 0.627 174 A CB -1.416 17.366 19.000 -0.362 0.000 0.815 174 A HN 0.554 nan 8.150 nan 0.000 0.443 175 S N -0.311 115.261 115.700 -0.212 0.000 2.356 175 S HA -0.127 4.352 4.470 0.015 0.000 0.223 175 S C 1.915 176.472 174.600 -0.070 0.000 1.032 175 S CA 1.506 59.659 58.200 -0.079 0.000 1.005 175 S CB -0.499 62.698 63.200 -0.004 0.000 0.867 175 S HN 0.487 nan 8.310 nan 0.000 0.449 176 I N 0.889 121.404 120.570 -0.092 0.000 2.226 176 I HA -0.205 3.974 4.170 0.015 0.000 0.245 176 I C 2.578 178.665 176.117 -0.049 0.000 1.100 176 I CA 0.865 62.139 61.300 -0.044 0.000 1.374 176 I CB -0.543 37.450 38.000 -0.012 0.000 1.057 176 I HN 0.420 nan 8.210 nan 0.000 0.413 177 C N 0.414 119.636 119.300 -0.130 0.000 2.413 177 C HA -0.190 4.280 4.460 0.015 0.000 0.276 177 C C 2.840 177.803 174.990 -0.045 0.000 1.236 177 C CA 0.934 59.893 59.018 -0.098 0.000 1.735 177 C CB -1.114 26.479 27.740 -0.245 0.000 2.031 177 C HN 0.519 nan 8.230 nan 0.000 0.474 178 Q N -0.214 119.552 119.800 -0.057 0.000 2.226 178 Q HA -0.184 4.165 4.340 0.015 0.000 0.204 178 Q C 2.174 178.179 176.000 0.009 0.000 0.975 178 Q CA 0.970 56.773 55.803 0.000 0.000 0.866 178 Q CB -0.251 28.502 28.738 0.025 0.000 0.915 178 Q HN 0.675 nan 8.270 nan 0.000 0.440 179 Q N 0.268 120.069 119.800 0.002 0.000 2.436 179 Q HA -0.049 4.300 4.340 0.015 0.000 0.209 179 Q C 0.242 176.249 176.000 0.013 0.000 0.965 179 Q CA 0.902 56.709 55.803 0.008 0.000 0.910 179 Q CB 0.095 28.838 28.738 0.009 0.000 0.980 179 Q HN 0.407 nan 8.270 nan 0.000 0.491 180 N N -1.131 117.581 118.700 0.020 0.000 2.282 180 N HA 0.229 4.978 4.740 0.015 0.000 0.240 180 N C 0.279 175.813 175.510 0.040 0.000 1.182 180 N CA 0.438 53.506 53.050 0.031 0.000 0.874 180 N CB 1.346 39.858 38.487 0.043 0.000 1.126 180 N HN 0.182 nan 8.380 nan 0.000 0.516 181 G N 0.777 109.599 108.800 0.037 0.000 2.179 181 G HA2 -0.284 3.685 3.960 0.015 0.000 0.257 181 G HA3 -0.284 3.685 3.960 0.015 0.000 0.257 181 G C -0.104 174.835 174.900 0.065 0.000 1.010 181 G CA 0.062 45.190 45.100 0.047 0.000 0.736 181 G HN 0.346 nan 8.290 nan 0.000 0.513 182 I N 0.486 121.094 120.570 0.063 0.000 2.404 182 I HA 0.352 4.531 4.170 0.015 0.000 0.293 182 I C 0.576 176.738 176.117 0.075 0.000 0.992 182 I CA -1.166 60.183 61.300 0.082 0.000 1.149 182 I CB 2.005 40.055 38.000 0.083 0.000 1.315 182 I HN -0.147 nan 8.210 nan 0.000 0.446 183 V N 8.827 128.816 119.914 0.124 0.000 2.470 183 V HA 0.181 4.310 4.120 0.015 0.000 0.276 183 V C -1.949 174.211 176.094 0.109 0.000 1.040 183 V CA -1.186 61.175 62.300 0.101 0.000 1.008 183 V CB 0.740 32.623 31.823 0.100 0.000 0.990 183 V HN 0.562 nan 8.190 nan 0.000 0.477 184 P HA 0.398 nan 4.420 nan 0.000 0.292 184 P C -0.689 176.669 177.300 0.097 0.000 1.287 184 P CA -0.375 62.701 63.100 -0.040 0.000 0.800 184 P CB 1.358 32.770 31.700 -0.478 0.000 0.945 185 I N 3.823 124.558 120.570 0.275 0.000 2.297 185 I HA 0.145 4.325 4.170 0.015 0.000 0.291 185 I C 0.374 176.645 176.117 0.257 0.000 1.033 185 I CA -0.931 60.485 61.300 0.193 0.000 1.253 185 I CB 1.401 39.519 38.000 0.197 0.000 1.396 185 I HN 0.020 nan 8.210 nan 0.000 0.476 186 V N 6.829 126.826 119.914 0.138 0.000 2.427 186 V HA 0.092 4.221 4.120 0.015 0.000 0.268 186 V C 0.462 176.591 176.094 0.058 0.000 1.046 186 V CA -0.155 62.212 62.300 0.112 0.000 0.970 186 V CB 0.797 32.599 31.823 -0.035 0.000 1.001 186 V HN 0.710 nan 8.190 nan 0.000 0.476 187 E N 8.070 128.324 120.200 0.090 0.000 2.256 187 E HA 0.343 4.702 4.350 0.015 0.000 0.243 187 E C -2.589 174.047 176.600 0.061 0.000 0.925 187 E CA -1.863 54.578 56.400 0.067 0.000 0.748 187 E CB 1.682 31.431 29.700 0.083 0.000 1.206 187 E HN 0.471 nan 8.360 nan 0.000 0.428 188 P HA 0.188 nan 4.420 nan 0.000 0.220 188 P C -0.832 176.490 177.300 0.036 0.000 1.828 188 P CA -0.360 62.756 63.100 0.027 0.000 1.159 188 P CB 0.279 31.973 31.700 -0.009 0.000 1.758 189 E N 3.617 123.844 120.200 0.045 0.000 2.290 189 E HA 0.216 4.576 4.350 0.015 0.000 0.277 189 E C -0.655 175.974 176.600 0.048 0.000 1.035 189 E CA -0.494 55.939 56.400 0.054 0.000 0.873 189 E CB 0.464 30.196 29.700 0.053 0.000 1.029 189 E HN 0.364 nan 8.360 nan 0.000 0.419 190 I N 6.550 127.154 120.570 0.058 0.000 2.307 190 I HA 0.155 4.334 4.170 0.015 0.000 0.289 190 I C 0.088 176.250 176.117 0.075 0.000 1.021 190 I CA -0.679 60.652 61.300 0.052 0.000 1.224 190 I CB 0.768 38.794 38.000 0.043 0.000 1.376 190 I HN 0.500 nan 8.210 nan 0.000 0.470 191 L N 8.440 129.707 121.223 0.073 0.000 2.499 191 L HA 0.081 4.430 4.340 0.015 0.000 0.281 191 L C -1.022 175.955 176.870 0.178 0.000 1.234 191 L CA -0.855 54.049 54.840 0.106 0.000 0.839 191 L CB 0.178 42.286 42.059 0.082 0.000 1.104 191 L HN 0.458 nan 8.230 nan 0.000 0.500 192 P HA 0.021 nan 4.420 nan 0.000 0.245 192 P C -0.314 177.191 177.300 0.341 0.000 1.206 192 P CA -0.052 63.227 63.100 0.298 0.000 0.781 192 P CB 0.106 31.970 31.700 0.275 0.000 0.994 193 D N 1.048 121.664 120.400 0.359 0.000 2.533 193 D HA 0.345 4.994 4.640 0.015 0.000 0.236 193 D C 1.318 177.793 176.300 0.291 0.000 1.137 193 D CA 1.923 56.116 54.000 0.322 0.000 0.867 193 D CB -0.106 40.831 40.800 0.228 0.000 1.170 193 D HN 0.274 nan 8.370 nan 0.000 0.474 194 G N 1.880 110.796 108.800 0.192 0.000 2.423 194 G HA2 0.034 4.004 3.960 0.015 0.000 0.684 194 G HA3 0.034 4.004 3.960 0.015 0.000 0.684 194 G C -0.556 174.352 174.900 0.014 0.000 1.309 194 G CA -0.217 44.989 45.100 0.176 0.000 0.950 194 G HN 0.536 nan 8.290 nan 0.000 0.587 195 D N -0.768 119.645 120.400 0.022 0.000 2.462 195 D HA 0.076 4.725 4.640 0.015 0.000 0.221 195 D C 0.871 177.123 176.300 -0.079 0.000 1.173 195 D CA 0.117 54.073 54.000 -0.072 0.000 0.831 195 D CB -0.616 40.166 40.800 -0.029 0.000 1.001 195 D HN 0.836 nan 8.370 nan 0.000 0.499 196 H N 0.390 119.467 119.070 0.011 0.000 2.757 196 H HA 0.271 4.835 4.556 0.014 0.000 0.370 196 H C -0.053 175.291 175.328 0.026 0.000 1.172 196 H CA -0.126 55.931 56.048 0.015 0.000 1.426 196 H CB 0.558 30.329 29.762 0.016 0.000 1.438 196 H HN 0.034 nan 8.280 nan 0.000 0.612 197 D N 1.033 121.490 120.400 0.095 0.000 2.506 197 D HA 0.006 4.656 4.640 0.015 0.000 0.272 197 D C 1.417 177.720 176.300 0.004 0.000 1.214 197 D CA -0.858 53.189 54.000 0.079 0.000 1.067 197 D CB 0.785 41.692 40.800 0.178 0.000 1.117 197 D HN 0.422 nan 8.370 nan 0.000 0.578 198 L N 0.007 121.084 121.223 -0.243 0.000 1.989 198 L HA -0.158 4.192 4.340 0.015 0.000 0.211 198 L C 2.272 179.074 176.870 -0.114 0.000 1.071 198 L CA 2.346 56.954 54.840 -0.387 0.000 0.749 198 L CB -1.004 40.467 42.059 -0.980 0.000 0.890 198 L HN 0.690 nan 8.230 nan 0.000 0.431 199 K N -0.862 119.512 120.400 -0.042 0.000 2.147 199 K HA -0.254 4.075 4.320 0.015 0.000 0.205 199 K C 2.280 178.928 176.600 0.080 0.000 1.049 199 K CA 1.738 58.044 56.287 0.032 0.000 0.936 199 K CB -0.515 32.013 32.500 0.047 0.000 0.722 199 K HN 0.309 nan 8.250 nan 0.000 0.446 200 R N 0.764 121.315 120.500 0.086 0.000 2.075 200 R HA -0.096 4.254 4.340 0.015 0.000 0.232 200 R C 2.415 178.789 176.300 0.123 0.000 1.126 200 R CA 1.536 57.698 56.100 0.102 0.000 0.963 200 R CB -0.638 29.726 30.300 0.107 0.000 0.858 200 R HN 0.437 nan 8.270 nan 0.000 0.435 201 C N 0.642 120.027 119.300 0.142 0.000 2.425 201 C HA -0.065 4.405 4.460 0.015 0.000 0.277 201 C C 2.726 177.766 174.990 0.083 0.000 1.280 201 C CA 1.213 60.294 59.018 0.104 0.000 1.744 201 C CB -0.802 27.033 27.740 0.159 0.000 1.989 201 C HN 0.649 nan 8.230 nan 0.000 0.491 202 Q N -1.394 118.455 119.800 0.082 0.000 2.084 202 Q HA -0.239 4.110 4.340 0.015 0.000 0.202 202 Q C 2.076 178.139 176.000 0.104 0.000 0.978 202 Q CA 2.139 57.988 55.803 0.077 0.000 0.844 202 Q CB -0.487 28.290 28.738 0.066 0.000 0.898 202 Q HN 0.855 nan 8.270 nan 0.000 0.426 203 Y N 0.329 120.638 120.300 0.015 0.000 2.070 203 Y HA -0.276 4.282 4.550 0.015 0.000 0.280 203 Y C 2.104 178.012 175.900 0.012 0.000 1.148 203 Y CA 1.857 59.966 58.100 0.016 0.000 1.125 203 Y CB -0.443 38.026 38.460 0.014 0.000 0.975 203 Y HN -0.056 nan 8.280 nan 0.000 0.492 204 V N -0.504 119.496 119.914 0.143 0.000 2.332 204 V HA -0.370 3.760 4.120 0.015 0.000 0.248 204 V C 2.265 178.347 176.094 -0.020 0.000 1.055 204 V CA 2.478 64.802 62.300 0.040 0.000 1.038 204 V CB -1.233 30.613 31.823 0.039 0.000 0.651 204 V HN 0.501 nan 8.190 nan 0.000 0.450 205 T N -0.524 114.033 114.554 0.006 0.000 2.720 205 T HA -0.227 4.132 4.350 0.015 0.000 0.268 205 T C 1.817 176.509 174.700 -0.014 0.000 1.037 205 T CA 1.795 63.902 62.100 0.011 0.000 1.144 205 T CB -0.250 68.642 68.868 0.040 0.000 0.864 205 T HN 0.603 nan 8.240 nan 0.000 0.444 206 E N 0.496 120.668 120.200 -0.047 0.000 2.077 206 E HA -0.122 4.238 4.350 0.015 0.000 0.193 206 E C 2.432 178.973 176.600 -0.099 0.000 0.989 206 E CA 0.783 57.142 56.400 -0.068 0.000 0.800 206 E CB 0.043 29.683 29.700 -0.101 0.000 0.746 206 E HN 0.202 nan 8.360 nan 0.000 0.452 207 K N 0.454 120.747 120.400 -0.179 0.000 2.057 207 K HA -0.084 4.245 4.320 0.015 0.000 0.206 207 K C 2.211 178.772 176.600 -0.065 0.000 1.050 207 K CA 0.674 56.868 56.287 -0.155 0.000 0.935 207 K CB -0.661 31.710 32.500 -0.215 0.000 0.715 207 K HN 0.061 nan 8.250 nan 0.000 0.439 208 V N 1.893 121.780 119.914 -0.044 0.000 2.307 208 V HA -0.189 3.940 4.120 0.015 0.000 0.245 208 V C 2.431 178.520 176.094 -0.007 0.000 1.045 208 V CA 1.385 63.674 62.300 -0.019 0.000 1.024 208 V CB -0.408 31.410 31.823 -0.008 0.000 0.651 208 V HN 0.186 nan 8.190 nan 0.000 0.449 209 L N -0.071 121.162 121.223 0.016 0.000 2.141 209 L HA -0.126 4.223 4.340 0.015 0.000 0.209 209 L C 2.691 179.639 176.870 0.131 0.000 1.094 209 L CA 1.366 56.252 54.840 0.076 0.000 0.763 209 L CB -0.773 41.352 42.059 0.109 0.000 0.908 209 L HN 0.373 nan 8.230 nan 0.000 0.437 210 A N 0.144 123.006 122.820 0.070 0.000 1.933 210 A HA -0.135 4.194 4.320 0.015 0.000 0.218 210 A C 2.532 180.150 177.584 0.057 0.000 1.175 210 A CA 1.651 53.732 52.037 0.074 0.000 0.628 210 A CB -0.539 18.472 19.000 0.018 0.000 0.814 210 A HN 0.392 nan 8.150 nan 0.000 0.444 211 A N -0.627 122.202 122.820 0.015 0.000 1.898 211 A HA 0.060 4.389 4.320 0.015 0.000 0.216 211 A C 2.214 179.776 177.584 -0.037 0.000 1.181 211 A CA 1.586 53.620 52.037 -0.004 0.000 0.620 211 A CB -0.866 18.126 19.000 -0.013 0.000 0.819 211 A HN 0.342 nan 8.150 nan 0.000 0.442 212 V N -1.357 118.508 119.914 -0.081 0.000 2.287 212 V HA -0.295 3.834 4.120 0.015 0.000 0.248 212 V C 2.379 178.277 176.094 -0.327 0.000 1.053 212 V CA 2.115 64.281 62.300 -0.224 0.000 1.027 212 V CB -1.002 30.629 31.823 -0.320 0.000 0.646 212 V HN 0.671 nan 8.190 nan 0.000 0.447 213 Y N 0.122 120.406 120.300 -0.027 0.000 2.373 213 Y HA -0.132 4.427 4.550 0.015 0.000 0.293 213 Y C 2.400 178.296 175.900 -0.006 0.000 1.129 213 Y CA 1.574 59.662 58.100 -0.020 0.000 1.226 213 Y CB -0.330 38.119 38.460 -0.018 0.000 1.000 213 Y HN 0.157 nan 8.280 nan 0.000 0.549 214 K N 0.865 121.316 120.400 0.085 0.000 2.057 214 K HA -0.093 4.236 4.320 0.015 0.000 0.206 214 K C 2.150 178.771 176.600 0.034 0.000 1.050 214 K CA 1.438 57.761 56.287 0.059 0.000 0.935 214 K CB -0.652 31.873 32.500 0.041 0.000 0.715 214 K HN 0.161 nan 8.250 nan 0.000 0.439 215 A N 0.763 123.586 122.820 0.005 0.000 1.902 215 A HA -0.080 4.249 4.320 0.015 0.000 0.217 215 A C 2.240 179.845 177.584 0.035 0.000 1.181 215 A CA 1.566 53.620 52.037 0.028 0.000 0.623 215 A CB -0.694 18.278 19.000 -0.046 0.000 0.818 215 A HN 0.318 nan 8.150 nan 0.000 0.443 216 L N -0.563 120.628 121.223 -0.053 0.000 2.083 216 L HA -0.163 4.186 4.340 0.015 0.000 0.209 216 L C 2.921 179.813 176.870 0.038 0.000 1.083 216 L CA 1.532 56.346 54.840 -0.043 0.000 0.752 216 L CB -0.502 41.497 42.059 -0.100 0.000 0.899 216 L HN 0.543 nan 8.230 nan 0.000 0.433 217 S N -0.162 115.572 115.700 0.056 0.000 2.355 217 S HA -0.190 4.289 4.470 0.015 0.000 0.222 217 S C 1.621 176.209 174.600 -0.021 0.000 1.031 217 S CA 1.474 59.709 58.200 0.058 0.000 0.993 217 S CB -0.171 63.071 63.200 0.071 0.000 0.859 217 S HN 0.380 nan 8.310 nan 0.000 0.453 218 D N 0.600 120.976 120.400 -0.041 0.000 2.182 218 D HA -0.082 4.568 4.640 0.015 0.000 0.201 218 D C 1.305 177.326 176.300 -0.464 0.000 0.986 218 D CA 1.111 55.006 54.000 -0.174 0.000 0.847 218 D CB -0.463 40.282 40.800 -0.091 0.000 0.942 218 D HN 0.619 nan 8.370 nan 0.000 0.467 219 H N -0.089 118.786 119.070 -0.325 0.000 2.524 219 H HA 0.036 4.602 4.556 0.017 0.000 0.280 219 H C -0.027 175.147 175.328 -0.257 0.000 1.018 219 H CA 0.119 55.969 56.048 -0.330 0.000 1.165 219 H CB 0.102 29.770 29.762 -0.157 0.000 1.411 219 H HN 0.279 nan 8.280 nan 0.000 0.569 220 H N -0.619 118.511 119.070 0.099 0.000 2.770 220 H HA -0.152 4.413 4.556 0.015 0.000 0.309 220 H C 0.180 175.565 175.328 0.095 0.000 1.206 220 H CA 0.326 56.423 56.048 0.083 0.000 1.147 220 H CB -2.134 27.666 29.762 0.063 0.000 1.422 220 H HN 0.289 nan 8.280 nan 0.000 0.420 221 I N 0.682 121.345 120.570 0.154 0.000 2.474 221 I HA -0.023 4.156 4.170 0.015 0.000 0.287 221 I C 1.135 177.361 176.117 0.182 0.000 1.048 221 I CA -0.561 60.815 61.300 0.127 0.000 1.383 221 I CB 0.067 38.090 38.000 0.039 0.000 1.412 221 I HN 0.150 nan 8.210 nan 0.000 0.531 222 Y N 6.602 126.930 120.300 0.045 0.000 2.600 222 Y HA 0.234 4.793 4.550 0.016 0.000 0.351 222 Y C 0.876 176.804 175.900 0.047 0.000 1.042 222 Y CA -0.220 57.908 58.100 0.048 0.000 1.333 222 Y CB 0.357 38.839 38.460 0.037 0.000 1.172 222 Y HN 0.514 nan 8.280 nan 0.000 0.517 223 L N 3.038 124.184 121.223 -0.127 0.000 2.081 223 L HA -0.239 4.110 4.340 0.015 0.000 0.212 223 L C 1.618 178.293 176.870 -0.326 0.000 1.080 223 L CA 1.610 56.364 54.840 -0.143 0.000 0.754 223 L CB -0.214 41.832 42.059 -0.021 0.000 0.893 223 L HN 0.523 nan 8.230 nan 0.000 0.433 224 E N 0.155 119.952 120.200 -0.671 0.000 2.333 224 E HA -0.113 4.246 4.350 0.015 0.000 0.198 224 E C 1.695 177.999 176.600 -0.494 0.000 1.007 224 E CA 0.987 57.034 56.400 -0.588 0.000 0.845 224 E CB -0.206 29.120 29.700 -0.622 0.000 0.766 224 E HN 0.438 nan 8.360 nan 0.000 0.507 225 G N 0.526 108.969 108.800 -0.596 0.000 3.702 225 G HA2 0.153 4.122 3.960 0.015 0.000 0.288 225 G HA3 0.153 4.122 3.960 0.015 0.000 0.288 225 G C -0.055 174.812 174.900 -0.055 0.000 1.193 225 G CA 0.231 45.279 45.100 -0.088 0.000 0.952 225 G HN 0.214 nan 8.290 nan 0.000 0.544 226 T N -2.412 112.072 114.554 -0.116 0.000 2.865 226 T HA 0.773 5.132 4.350 0.015 0.000 0.294 226 T C -0.874 173.764 174.700 -0.103 0.000 1.119 226 T CA -0.832 61.221 62.100 -0.079 0.000 1.007 226 T CB 2.277 71.111 68.868 -0.057 0.000 1.225 226 T HN -0.043 nan 8.240 nan 0.000 0.515 227 L N 0.557 121.728 121.223 -0.087 0.000 2.376 227 L HA 0.753 5.102 4.340 0.015 0.000 0.258 227 L C -1.483 175.331 176.870 -0.093 0.000 1.013 227 L CA -1.339 53.425 54.840 -0.126 0.000 0.822 227 L CB 2.292 44.249 42.059 -0.169 0.000 1.388 227 L HN 0.663 nan 8.230 nan 0.000 0.413 228 L N 2.116 123.252 121.223 -0.145 0.000 2.341 228 L HA 0.480 4.830 4.340 0.015 0.000 0.278 228 L C -0.641 176.120 176.870 -0.182 0.000 1.005 228 L CA -0.127 54.635 54.840 -0.131 0.000 0.818 228 L CB 1.443 43.418 42.059 -0.139 0.000 1.259 228 L HN 0.529 nan 8.230 nan 0.000 0.418 229 K N 7.129 127.469 120.400 -0.099 0.000 2.540 229 K HA 0.551 4.880 4.320 0.015 0.000 0.218 229 K C -2.817 173.774 176.600 -0.015 0.000 1.017 229 K CA -1.500 54.745 56.287 -0.071 0.000 1.029 229 K CB 1.072 33.577 32.500 0.007 0.000 1.348 229 K HN 0.417 nan 8.250 nan 0.000 0.508 230 P HA 0.206 nan 4.420 nan 0.000 0.290 230 P C -1.232 176.199 177.300 0.219 0.000 1.302 230 P CA -0.792 62.350 63.100 0.070 0.000 0.893 230 P CB 1.059 32.777 31.700 0.030 0.000 1.272 231 N N 0.827 119.642 118.700 0.192 0.000 2.503 231 N HA 0.137 4.887 4.740 0.015 0.000 0.267 231 N C 0.170 175.828 175.510 0.247 0.000 1.214 231 N CA -0.159 53.014 53.050 0.205 0.000 0.959 231 N CB 0.351 38.920 38.487 0.136 0.000 1.142 231 N HN 0.396 nan 8.380 nan 0.000 0.455 232 M N 0.480 120.173 119.600 0.155 0.000 2.202 232 M HA 0.143 4.632 4.480 0.015 0.000 0.316 232 M C -0.084 176.234 176.300 0.031 0.000 1.138 232 M CA -0.703 54.588 55.300 -0.015 0.000 1.151 232 M CB 0.984 33.462 32.600 -0.203 0.000 1.422 232 M HN 0.216 nan 8.290 nan 0.000 0.471 233 V N 1.683 121.598 119.914 0.003 0.000 2.368 233 V HA 0.348 4.477 4.120 0.015 0.000 0.266 233 V C 0.278 176.349 176.094 -0.037 0.000 1.045 233 V CA -0.175 62.131 62.300 0.010 0.000 0.899 233 V CB 0.285 32.116 31.823 0.013 0.000 1.006 233 V HN 1.000 nan 8.190 nan 0.000 0.470 234 T N 4.221 118.761 114.554 -0.024 0.000 2.864 234 T HA 0.661 5.020 4.350 0.015 0.000 0.299 234 T C -3.050 171.597 174.700 -0.089 0.000 1.166 234 T CA -2.057 59.996 62.100 -0.078 0.000 1.007 234 T CB 2.658 71.508 68.868 -0.030 0.000 1.219 234 T HN 0.372 nan 8.240 nan 0.000 0.506 235 P HA 0.325 nan 4.420 nan 0.000 0.274 235 P C 0.600 177.738 177.300 -0.270 0.000 1.256 235 P CA -0.046 62.936 63.100 -0.197 0.000 0.795 235 P CB 0.117 31.767 31.700 -0.084 0.000 1.038 236 G N -0.342 108.054 108.800 -0.672 0.000 2.554 236 G HA2 -0.098 3.871 3.960 0.015 0.000 0.238 236 G HA3 -0.098 3.871 3.960 0.015 0.000 0.238 236 G C 1.105 175.823 174.900 -0.303 0.000 1.259 236 G CA -0.101 44.555 45.100 -0.740 0.000 0.843 236 G HN 0.737 nan 8.290 nan 0.000 0.582 237 H N 1.326 120.210 119.070 -0.309 0.000 2.457 237 H HA -0.081 4.487 4.556 0.020 0.000 0.297 237 H C 2.050 177.171 175.328 -0.345 0.000 1.092 237 H CA 1.508 57.294 56.048 -0.436 0.000 1.309 237 H CB 0.219 29.409 29.762 -0.953 0.000 1.382 237 H HN 0.432 nan 8.280 nan 0.000 0.535 238 A N 0.251 122.935 122.820 -0.227 0.000 2.423 238 A HA 0.163 4.492 4.320 0.015 0.000 0.246 238 A C 0.794 178.279 177.584 -0.165 0.000 1.278 238 A CA -0.181 51.747 52.037 -0.183 0.000 0.903 238 A CB -0.720 18.242 19.000 -0.063 0.000 0.997 238 A HN 0.418 nan 8.150 nan 0.000 0.510 239 C N 1.439 120.624 119.300 -0.193 0.000 2.653 239 C HA 0.334 4.803 4.460 0.015 0.000 0.421 239 C C 2.361 177.286 174.990 -0.109 0.000 1.334 239 C CA 0.803 59.743 59.018 -0.130 0.000 1.885 239 C CB -0.139 27.537 27.740 -0.107 0.000 2.645 239 C HN 0.704 nan 8.230 nan 0.000 0.601 240 T N 1.929 116.433 114.554 -0.084 0.000 2.896 240 T HA -0.068 4.292 4.350 0.015 0.000 0.263 240 T C 0.824 175.457 174.700 -0.111 0.000 1.050 240 T CA 0.721 62.766 62.100 -0.091 0.000 1.140 240 T CB -0.257 68.567 68.868 -0.074 0.000 0.877 240 T HN 0.864 nan 8.240 nan 0.000 0.457 241 Q N 1.500 121.232 119.800 -0.113 0.000 2.337 241 Q HA 0.166 4.515 4.340 0.015 0.000 0.270 241 Q C -0.721 175.084 176.000 -0.325 0.000 1.002 241 Q CA -0.243 55.420 55.803 -0.234 0.000 0.888 241 Q CB 0.494 29.070 28.738 -0.269 0.000 1.222 241 Q HN 0.118 nan 8.270 nan 0.000 0.400 242 K N 3.170 123.321 120.400 -0.416 0.000 2.123 242 K HA 0.346 4.675 4.320 0.015 0.000 0.259 242 K C -1.268 174.995 176.600 -0.561 0.000 0.960 242 K CA -0.310 55.775 56.287 -0.337 0.000 0.872 242 K CB 1.093 33.467 32.500 -0.210 0.000 1.079 242 K HN 0.523 nan 8.250 nan 0.000 0.440 243 Y N -0.952 119.282 120.300 -0.111 0.000 2.576 243 Y HA 0.215 4.774 4.550 0.015 0.000 0.346 243 Y C 0.741 176.546 175.900 -0.159 0.000 1.018 243 Y CA -0.834 57.203 58.100 -0.106 0.000 1.050 243 Y CB 1.879 40.288 38.460 -0.086 0.000 1.280 243 Y HN 0.591 nan 8.280 nan 0.000 0.474 244 S N -0.284 115.431 115.700 0.026 0.000 2.693 244 S HA 0.237 4.717 4.470 0.015 0.000 0.276 244 S C 0.501 175.038 174.600 -0.105 0.000 1.192 244 S CA -0.597 57.545 58.200 -0.097 0.000 0.994 244 S CB 0.660 63.849 63.200 -0.019 0.000 1.012 244 S HN 0.762 nan 8.310 nan 0.000 0.550 245 H N 0.671 119.765 119.070 0.041 0.000 2.423 245 H HA -0.010 4.555 4.556 0.014 0.000 0.297 245 H C 1.610 176.953 175.328 0.026 0.000 1.075 245 H CA 1.746 57.811 56.048 0.028 0.000 1.342 245 H CB -0.201 29.576 29.762 0.026 0.000 1.395 245 H HN 0.686 nan 8.280 nan 0.000 0.530 246 E N 1.004 121.284 120.200 0.133 0.000 2.072 246 E HA -0.110 4.249 4.350 0.015 0.000 0.191 246 E C 2.203 178.843 176.600 0.067 0.000 0.985 246 E CA 0.803 57.256 56.400 0.089 0.000 0.801 246 E CB -0.057 29.686 29.700 0.072 0.000 0.750 246 E HN 0.584 nan 8.360 nan 0.000 0.452 247 E N 0.090 120.328 120.200 0.064 0.000 2.072 247 E HA -0.105 4.254 4.350 0.015 0.000 0.191 247 E C 2.100 178.709 176.600 0.015 0.000 0.985 247 E CA 0.740 57.175 56.400 0.059 0.000 0.801 247 E CB -0.116 29.656 29.700 0.121 0.000 0.750 247 E HN 0.260 nan 8.360 nan 0.000 0.452 248 I N 1.193 121.766 120.570 0.005 0.000 2.226 248 I HA -0.263 3.916 4.170 0.015 0.000 0.245 248 I C 2.553 178.660 176.117 -0.015 0.000 1.100 248 I CA 0.912 62.192 61.300 -0.032 0.000 1.374 248 I CB -0.312 37.680 38.000 -0.013 0.000 1.057 248 I HN 0.087 nan 8.210 nan 0.000 0.413 249 A N 0.351 123.181 122.820 0.018 0.000 1.902 249 A HA -0.258 4.072 4.320 0.015 0.000 0.217 249 A C 2.264 179.871 177.584 0.038 0.000 1.181 249 A CA 1.829 53.878 52.037 0.020 0.000 0.623 249 A CB -0.541 18.488 19.000 0.047 0.000 0.818 249 A HN 0.381 nan 8.150 nan 0.000 0.443 250 M N 0.283 119.908 119.600 0.042 0.000 2.132 250 M HA 0.022 4.511 4.480 0.015 0.000 0.263 250 M C 2.111 178.439 176.300 0.046 0.000 1.065 250 M CA 1.747 57.077 55.300 0.049 0.000 1.122 250 M CB -0.674 31.954 32.600 0.047 0.000 1.365 250 M HN 0.347 nan 8.290 nan 0.000 0.411 251 A N -1.354 121.480 122.820 0.022 0.000 1.930 251 A HA -0.104 4.225 4.320 0.015 0.000 0.217 251 A C 2.182 179.788 177.584 0.037 0.000 1.175 251 A CA 2.127 54.175 52.037 0.017 0.000 0.627 251 A CB -1.288 17.694 19.000 -0.030 0.000 0.815 251 A HN 0.559 nan 8.150 nan 0.000 0.443 252 T N -0.337 114.235 114.554 0.030 0.000 2.701 252 T HA -0.103 4.256 4.350 0.015 0.000 0.263 252 T C 1.895 176.669 174.700 0.124 0.000 1.040 252 T CA 1.658 63.792 62.100 0.056 0.000 1.147 252 T CB -0.420 68.432 68.868 -0.027 0.000 0.865 252 T HN 0.142 nan 8.240 nan 0.000 0.426 253 V N 1.589 121.585 119.914 0.135 0.000 2.427 253 V HA -0.166 3.963 4.120 0.015 0.000 0.248 253 V C 2.765 178.972 176.094 0.188 0.000 1.051 253 V CA 1.863 64.286 62.300 0.205 0.000 1.048 253 V CB -1.132 30.804 31.823 0.190 0.000 0.666 253 V HN 0.529 nan 8.190 nan 0.000 0.456 254 T N 0.438 115.068 114.554 0.126 0.000 2.777 254 T HA -0.130 4.229 4.350 0.015 0.000 0.266 254 T C 2.097 176.859 174.700 0.104 0.000 1.040 254 T CA 1.596 63.761 62.100 0.107 0.000 1.141 254 T CB -0.387 68.527 68.868 0.077 0.000 0.868 254 T HN 0.569 nan 8.240 nan 0.000 0.444 255 A N 1.240 124.114 122.820 0.090 0.000 1.902 255 A HA 0.003 4.332 4.320 0.015 0.000 0.217 255 A C 2.288 179.913 177.584 0.069 0.000 1.181 255 A CA 1.215 53.293 52.037 0.069 0.000 0.623 255 A CB -0.805 18.231 19.000 0.060 0.000 0.818 255 A HN 0.482 nan 8.150 nan 0.000 0.443 256 L N -1.364 119.908 121.223 0.082 0.000 2.056 256 L HA -0.149 4.200 4.340 0.015 0.000 0.207 256 L C 2.794 179.779 176.870 0.192 0.000 1.078 256 L CA 1.416 56.256 54.840 -0.000 0.000 0.749 256 L CB -0.515 41.437 42.059 -0.179 0.000 0.901 256 L HN 0.314 nan 8.230 nan 0.000 0.433 257 R N 0.016 120.727 120.500 0.353 0.000 2.152 257 R HA -0.117 4.232 4.340 0.015 0.000 0.232 257 R C 2.206 178.613 176.300 0.178 0.000 1.117 257 R CA 1.072 57.378 56.100 0.344 0.000 0.981 257 R CB -0.167 30.258 30.300 0.208 0.000 0.870 257 R HN 0.333 nan 8.270 nan 0.000 0.451 258 R N -0.636 119.935 120.500 0.118 0.000 2.299 258 R HA 0.007 4.356 4.340 0.015 0.000 0.197 258 R C 1.272 177.598 176.300 0.043 0.000 0.971 258 R CA 1.416 57.556 56.100 0.066 0.000 1.030 258 R CB 0.451 30.780 30.300 0.049 0.000 0.932 258 R HN 0.334 nan 8.270 nan 0.000 0.477 259 T N -4.991 109.587 114.554 0.039 0.000 3.051 259 T HA 0.150 4.509 4.350 0.015 0.000 0.254 259 T C 0.401 175.018 174.700 -0.137 0.000 0.916 259 T CA -0.315 61.784 62.100 -0.001 0.000 0.894 259 T CB 0.320 69.210 68.868 0.035 0.000 1.251 259 T HN -0.173 nan 8.240 nan 0.000 0.517 260 V N 4.373 124.184 119.914 -0.173 0.000 2.368 260 V HA 0.412 4.541 4.120 0.015 0.000 0.266 260 V C -2.549 173.490 176.094 -0.093 0.000 1.045 260 V CA -2.040 59.986 62.300 -0.456 0.000 0.899 260 V CB 0.523 31.984 31.823 -0.603 0.000 1.006 260 V HN 0.229 nan 8.190 nan 0.000 0.470 261 P HA 0.124 nan 4.420 nan 0.000 0.266 261 P C -2.017 175.361 177.300 0.130 0.000 1.195 261 P CA -1.009 62.054 63.100 -0.062 0.000 0.768 261 P CB 0.154 31.775 31.700 -0.132 0.000 0.838 262 P HA -0.206 nan 4.420 nan 0.000 0.220 262 P C 1.103 178.426 177.300 0.038 0.000 1.144 262 P CA 1.625 64.704 63.100 -0.036 0.000 0.800 262 P CB -0.276 31.348 31.700 -0.126 0.000 0.772 263 A N -0.831 122.004 122.820 0.024 0.000 2.067 263 A HA -0.056 4.273 4.320 0.015 0.000 0.219 263 A C 1.063 178.641 177.584 -0.009 0.000 1.158 263 A CA 0.625 52.660 52.037 -0.003 0.000 0.661 263 A CB -1.212 17.773 19.000 -0.024 0.000 0.801 263 A HN 0.038 nan 8.150 nan 0.000 0.452 264 V N 1.345 121.286 119.914 0.045 0.000 2.493 264 V HA -0.015 4.115 4.120 0.015 0.000 0.292 264 V C 1.656 177.762 176.094 0.021 0.000 1.016 264 V CA 0.897 63.199 62.300 0.004 0.000 1.097 264 V CB 0.527 32.313 31.823 -0.061 0.000 0.947 264 V HN 0.556 nan 8.190 nan 0.000 0.479 265 T N 3.723 118.206 114.554 -0.118 0.000 2.788 265 T HA 0.092 4.451 4.350 0.015 0.000 0.268 265 T C 0.754 175.354 174.700 -0.166 0.000 1.044 265 T CA 1.440 63.399 62.100 -0.235 0.000 1.139 265 T CB -0.015 68.570 68.868 -0.472 0.000 0.867 265 T HN 0.968 nan 8.240 nan 0.000 0.454 266 G N -0.548 108.158 108.800 -0.157 0.000 2.632 266 G HA2 0.508 4.477 3.960 0.015 0.000 0.292 266 G HA3 0.508 4.477 3.960 0.015 0.000 0.292 266 G C -2.048 172.700 174.900 -0.253 0.000 1.465 266 G CA -0.653 44.353 45.100 -0.157 0.000 0.824 266 G HN 0.070 nan 8.290 nan 0.000 0.509 267 V N 1.207 120.930 119.914 -0.318 0.000 2.378 267 V HA 0.635 4.765 4.120 0.015 0.000 0.288 267 V C 0.147 175.932 176.094 -0.514 0.000 1.016 267 V CA -0.420 61.571 62.300 -0.514 0.000 0.840 267 V CB 1.511 32.871 31.823 -0.772 0.000 0.994 267 V HN 1.075 nan 8.190 nan 0.000 0.431 268 T N 1.939 116.237 114.554 -0.427 0.000 2.947 268 T HA 0.584 4.943 4.350 0.015 0.000 0.337 268 T C -0.467 174.123 174.700 -0.184 0.000 1.139 268 T CA -0.402 61.522 62.100 -0.293 0.000 0.992 268 T CB -0.194 68.531 68.868 -0.238 0.000 1.043 268 T HN 0.125 nan 8.240 nan 0.000 0.498 269 F N 3.330 123.291 119.950 0.018 0.000 2.563 269 F HA 0.355 4.888 4.527 0.011 0.000 0.363 269 F C 0.826 176.784 175.800 0.263 0.000 1.123 269 F CA -1.150 56.925 58.000 0.126 0.000 1.307 269 F CB 0.276 39.382 39.000 0.176 0.000 1.115 269 F HN 0.572 nan 8.300 nan 0.000 0.592 270 L N 0.481 121.969 121.223 0.441 0.000 2.379 270 L HA 0.536 4.885 4.340 0.015 0.000 0.269 270 L C 0.763 177.827 176.870 0.324 0.000 1.084 270 L CA -0.190 54.865 54.840 0.357 0.000 0.802 270 L CB 1.112 43.298 42.059 0.212 0.000 1.175 270 L HN 0.584 nan 8.230 nan 0.000 0.448 271 S N -0.362 115.422 115.700 0.142 0.000 2.517 271 S HA 0.438 4.917 4.470 0.015 0.000 0.214 271 S C 1.219 175.811 174.600 -0.014 0.000 0.991 271 S CA 0.026 58.169 58.200 -0.094 0.000 0.906 271 S CB -0.651 62.211 63.200 -0.564 0.000 0.789 271 S HN 1.595 nan 8.310 nan 0.000 0.513 272 G N 1.884 110.709 108.800 0.042 0.000 2.629 272 G HA2 -0.267 3.702 3.960 0.015 0.000 0.313 272 G HA3 -0.267 3.702 3.960 0.015 0.000 0.313 272 G C 0.811 175.746 174.900 0.057 0.000 1.217 272 G CA 0.180 45.318 45.100 0.063 0.000 0.994 272 G HN 1.330 nan 8.290 nan 0.000 0.549 273 G N 0.380 109.274 108.800 0.156 0.000 3.233 273 G HA2 0.446 4.415 3.960 0.015 0.000 0.234 273 G HA3 0.446 4.415 3.960 0.015 0.000 0.234 273 G C 0.670 175.663 174.900 0.154 0.000 1.137 273 G CA 0.863 46.092 45.100 0.215 0.000 0.763 273 G HN 0.764 nan 8.290 nan 0.000 0.549 274 Q N 1.308 121.150 119.800 0.070 0.000 2.395 274 Q HA 0.301 4.651 4.340 0.015 0.000 0.271 274 Q C 0.727 176.718 176.000 -0.015 0.000 1.026 274 Q CA -0.109 55.707 55.803 0.021 0.000 0.900 274 Q CB 0.951 29.669 28.738 -0.035 0.000 1.266 274 Q HN 0.382 nan 8.270 nan 0.000 0.430 275 S N 1.114 116.817 115.700 0.005 0.000 2.608 275 S HA 0.026 4.505 4.470 0.015 0.000 0.261 275 S C 0.735 175.307 174.600 -0.047 0.000 1.314 275 S CA -0.540 57.659 58.200 -0.002 0.000 0.992 275 S CB 0.867 64.081 63.200 0.024 0.000 0.935 275 S HN 0.675 nan 8.310 nan 0.000 0.564 276 E N 0.453 120.631 120.200 -0.038 0.000 2.097 276 E HA -0.231 4.128 4.350 0.015 0.000 0.196 276 E C 1.814 178.381 176.600 -0.055 0.000 1.000 276 E CA 1.625 57.989 56.400 -0.059 0.000 0.804 276 E CB -0.175 29.514 29.700 -0.018 0.000 0.740 276 E HN 0.810 nan 8.360 nan 0.000 0.454 277 E N 1.116 121.311 120.200 -0.009 0.000 2.072 277 E HA -0.171 4.188 4.350 0.015 0.000 0.190 277 E C 1.850 178.460 176.600 0.015 0.000 0.982 277 E CA 1.072 57.488 56.400 0.026 0.000 0.803 277 E CB 0.009 29.743 29.700 0.057 0.000 0.755 277 E HN 0.239 nan 8.360 nan 0.000 0.453 278 E N -0.502 119.705 120.200 0.011 0.000 2.085 278 E HA -0.218 4.141 4.350 0.015 0.000 0.194 278 E C 1.875 178.470 176.600 -0.008 0.000 0.994 278 E CA 1.098 57.516 56.400 0.030 0.000 0.801 278 E CB -0.188 29.543 29.700 0.050 0.000 0.743 278 E HN 0.319 nan 8.360 nan 0.000 0.453 279 A N 0.293 123.072 122.820 -0.069 0.000 1.930 279 A HA -0.137 4.192 4.320 0.015 0.000 0.217 279 A C 2.330 179.932 177.584 0.029 0.000 1.175 279 A CA 1.721 53.692 52.037 -0.111 0.000 0.627 279 A CB -0.375 18.342 19.000 -0.472 0.000 0.815 279 A HN 0.245 nan 8.150 nan 0.000 0.443 280 S N -0.138 115.549 115.700 -0.022 0.000 2.371 280 S HA -0.047 4.432 4.470 0.015 0.000 0.224 280 S C 1.807 176.405 174.600 -0.003 0.000 1.029 280 S CA 1.316 59.461 58.200 -0.091 0.000 0.978 280 S CB -0.449 62.533 63.200 -0.364 0.000 0.833 280 S HN 0.543 nan 8.310 nan 0.000 0.466 281 I N 2.241 122.826 120.570 0.026 0.000 2.226 281 I HA -0.195 3.984 4.170 0.015 0.000 0.245 281 I C 2.137 178.198 176.117 -0.094 0.000 1.100 281 I CA 0.902 62.175 61.300 -0.046 0.000 1.374 281 I CB -0.443 37.366 38.000 -0.317 0.000 1.057 281 I HN 0.237 nan 8.210 nan 0.000 0.413 282 N N 0.771 119.441 118.700 -0.050 0.000 2.142 282 N HA -0.152 4.597 4.740 0.015 0.000 0.186 282 N C 1.838 177.344 175.510 -0.007 0.000 1.023 282 N CA 1.096 54.152 53.050 0.010 0.000 0.852 282 N CB -0.382 38.124 38.487 0.032 0.000 0.998 282 N HN 0.205 nan 8.380 nan 0.000 0.424 283 L N 2.003 123.240 121.223 0.023 0.000 2.083 283 L HA -0.069 4.280 4.340 0.015 0.000 0.209 283 L C 1.817 178.730 176.870 0.071 0.000 1.083 283 L CA 1.610 56.482 54.840 0.053 0.000 0.752 283 L CB -1.001 41.139 42.059 0.135 0.000 0.899 283 L HN 0.213 nan 8.230 nan 0.000 0.433 284 N N -0.315 118.428 118.700 0.072 0.000 2.084 284 N HA -0.209 4.541 4.740 0.015 0.000 0.190 284 N C 1.778 177.331 175.510 0.072 0.000 1.030 284 N CA 1.537 54.643 53.050 0.094 0.000 0.849 284 N CB 0.034 38.608 38.487 0.145 0.000 1.012 284 N HN 0.494 nan 8.380 nan 0.000 0.423 285 A N 1.507 124.358 122.820 0.052 0.000 1.902 285 A HA -0.080 4.249 4.320 0.015 0.000 0.217 285 A C 2.338 179.959 177.584 0.061 0.000 1.181 285 A CA 0.868 52.940 52.037 0.058 0.000 0.623 285 A CB -0.650 18.395 19.000 0.075 0.000 0.818 285 A HN 0.369 nan 8.150 nan 0.000 0.443 286 I N 0.135 120.733 120.570 0.047 0.000 2.163 286 I HA -0.295 3.884 4.170 0.015 0.000 0.243 286 I C 2.050 178.234 176.117 0.111 0.000 1.085 286 I CA 1.382 62.718 61.300 0.061 0.000 1.347 286 I CB -0.395 37.608 38.000 0.004 0.000 1.044 286 I HN 0.382 nan 8.210 nan 0.000 0.408 287 N N 0.693 119.461 118.700 0.114 0.000 2.459 287 N HA -0.112 4.637 4.740 0.015 0.000 0.181 287 N C 1.371 176.934 175.510 0.087 0.000 1.046 287 N CA 0.901 54.021 53.050 0.116 0.000 0.904 287 N CB 0.078 38.634 38.487 0.115 0.000 0.964 287 N HN 0.452 nan 8.380 nan 0.000 0.444 288 K N 0.060 120.505 120.400 0.075 0.000 2.367 288 K HA 0.106 4.435 4.320 0.015 0.000 0.194 288 K C 0.433 177.067 176.600 0.056 0.000 1.027 288 K CA -0.249 56.074 56.287 0.059 0.000 1.075 288 K CB 0.440 32.971 32.500 0.052 0.000 0.845 288 K HN 0.020 nan 8.250 nan 0.000 0.529 289 C N 2.975 122.315 119.300 0.067 0.000 2.590 289 C HA 0.073 4.542 4.460 0.015 0.000 0.411 289 C C -1.259 173.763 174.990 0.054 0.000 1.420 289 C CA -1.525 57.531 59.018 0.064 0.000 1.643 289 C CB 0.219 28.008 27.740 0.081 0.000 2.528 289 C HN 0.302 nan 8.230 nan 0.000 0.606 290 P HA -0.026 nan 4.420 nan 0.000 0.234 290 P C -0.092 177.223 177.300 0.024 0.000 1.162 290 P CA 1.034 64.152 63.100 0.030 0.000 0.759 290 P CB -0.080 31.635 31.700 0.026 0.000 0.813 291 L N -1.103 120.140 121.223 0.034 0.000 2.421 291 L HA 0.217 4.566 4.340 0.015 0.000 0.263 291 L C 0.588 177.458 176.870 -0.000 0.000 1.122 291 L CA -1.342 53.512 54.840 0.023 0.000 0.804 291 L CB 0.237 42.323 42.059 0.046 0.000 1.150 291 L HN -0.163 nan 8.230 nan 0.000 0.457 292 L N 2.497 123.698 121.223 -0.037 0.000 2.410 292 L HA 0.129 4.479 4.340 0.015 0.000 0.273 292 L C -0.450 176.315 176.870 -0.174 0.000 1.152 292 L CA 0.464 55.247 54.840 -0.095 0.000 0.855 292 L CB -0.002 41.989 42.059 -0.114 0.000 1.129 292 L HN 0.434 nan 8.230 nan 0.000 0.463 293 K N 7.180 127.452 120.400 -0.213 0.000 2.575 293 K HA 0.354 4.683 4.320 0.015 0.000 0.236 293 K C -1.891 174.383 176.600 -0.543 0.000 0.976 293 K CA -1.223 54.842 56.287 -0.371 0.000 0.985 293 K CB 1.175 33.685 32.500 0.017 0.000 1.198 293 K HN 0.459 nan 8.250 nan 0.000 0.464 294 P HA -0.055 nan 4.420 nan 0.000 0.249 294 P C -0.922 175.996 177.300 -0.636 0.000 1.241 294 P CA 0.213 62.834 63.100 -0.798 0.000 0.781 294 P CB 0.153 31.363 31.700 -0.816 0.000 1.088 295 W N -0.733 120.534 121.300 -0.054 0.000 3.031 295 W HA 0.668 5.339 4.660 0.018 0.000 0.337 295 W C -0.670 175.806 176.519 -0.071 0.000 1.187 295 W CA -1.693 55.602 57.345 -0.083 0.000 1.166 295 W CB 0.989 30.380 29.460 -0.115 0.000 1.437 295 W HN -0.227 nan 8.180 nan 0.000 0.551 296 A N 2.277 125.202 122.820 0.176 0.000 2.477 296 A HA 0.531 4.860 4.320 0.015 0.000 0.246 296 A C -0.628 177.007 177.584 0.085 0.000 1.078 296 A CA -0.044 52.044 52.037 0.085 0.000 0.770 296 A CB 0.258 19.249 19.000 -0.014 0.000 1.011 296 A HN 0.635 nan 8.150 nan 0.000 0.494 297 L N 3.184 124.478 121.223 0.119 0.000 2.324 297 L HA 0.441 4.790 4.340 0.015 0.000 0.274 297 L C 0.486 177.447 176.870 0.153 0.000 1.012 297 L CA -0.156 54.774 54.840 0.151 0.000 0.859 297 L CB 1.324 43.581 42.059 0.329 0.000 1.224 297 L HN 0.924 nan 8.230 nan 0.000 0.429 298 T N 1.775 116.358 114.554 0.048 0.000 2.573 298 T HA 0.669 5.029 4.350 0.015 0.000 0.259 298 T C -1.157 173.579 174.700 0.060 0.000 0.886 298 T CA -0.339 61.788 62.100 0.046 0.000 1.110 298 T CB 1.106 69.874 68.868 -0.168 0.000 1.421 298 T HN 0.218 nan 8.240 nan 0.000 0.523 299 F N 0.010 119.818 119.950 -0.235 0.000 2.556 299 F HA 0.849 5.382 4.527 0.010 0.000 0.327 299 F C -0.086 175.499 175.800 -0.359 0.000 1.059 299 F CA -1.153 56.539 58.000 -0.513 0.000 0.953 299 F CB 1.787 40.077 39.000 -1.183 0.000 1.227 299 F HN 0.362 nan 8.300 nan 0.000 0.478 300 S N 1.966 117.593 115.700 -0.121 0.000 2.386 300 S HA 0.415 4.894 4.470 0.015 0.000 0.152 300 S C -1.898 172.909 174.600 0.346 0.000 1.511 300 S CA -0.391 57.836 58.200 0.046 0.000 1.246 300 S CB -0.581 62.639 63.200 0.033 0.000 1.338 300 S HN 0.517 nan 8.310 nan 0.000 0.409 301 Y N 0.995 121.481 120.300 0.310 0.000 2.361 301 Y HA 0.674 5.236 4.550 0.020 0.000 0.332 301 Y C 1.215 177.211 175.900 0.159 0.000 1.101 301 Y CA -0.695 57.535 58.100 0.216 0.000 1.137 301 Y CB 1.318 39.892 38.460 0.190 0.000 1.207 301 Y HN 0.485 nan 8.280 nan 0.000 0.463 302 G N 2.142 111.099 108.800 0.263 0.000 2.534 302 G HA2 0.037 4.006 3.960 0.015 0.000 0.224 302 G HA3 0.037 4.006 3.960 0.015 0.000 0.224 302 G C 1.292 176.266 174.900 0.124 0.000 1.822 302 G CA -0.229 44.965 45.100 0.156 0.000 0.805 302 G HN 0.477 nan 8.290 nan 0.000 0.649 303 R N 0.883 121.428 120.500 0.075 0.000 2.152 303 R HA 0.002 4.351 4.340 0.015 0.000 0.232 303 R C 2.592 178.915 176.300 0.040 0.000 1.117 303 R CA 1.019 57.153 56.100 0.057 0.000 0.981 303 R CB -0.446 29.870 30.300 0.026 0.000 0.870 303 R HN 0.332 nan 8.270 nan 0.000 0.451 304 A N 0.514 123.327 122.820 -0.011 0.000 2.248 304 A HA -0.022 4.307 4.320 0.015 0.000 0.210 304 A C 1.791 179.399 177.584 0.041 0.000 1.174 304 A CA 0.872 52.852 52.037 -0.094 0.000 0.750 304 A CB -0.093 18.622 19.000 -0.474 0.000 0.780 304 A HN 0.212 nan 8.150 nan 0.000 0.478 305 L N -2.614 118.694 121.223 0.141 0.000 2.878 305 L HA 0.130 4.479 4.340 0.015 0.000 0.253 305 L C 1.915 178.925 176.870 0.233 0.000 1.135 305 L CA 0.258 55.225 54.840 0.212 0.000 0.943 305 L CB 0.290 42.542 42.059 0.322 0.000 1.307 305 L HN 0.352 nan 8.230 nan 0.000 0.545 306 Q N -0.626 119.271 119.800 0.162 0.000 2.316 306 Q HA 0.227 4.576 4.340 0.015 0.000 0.235 306 Q C 2.166 178.259 176.000 0.156 0.000 0.863 306 Q CA 0.556 56.459 55.803 0.168 0.000 0.939 306 Q CB 0.671 29.520 28.738 0.184 0.000 1.108 306 Q HN 0.393 nan 8.270 nan 0.000 0.522 307 A N 1.342 124.228 122.820 0.109 0.000 1.863 307 A HA -0.297 4.032 4.320 0.015 0.000 0.218 307 A C 2.222 179.863 177.584 0.095 0.000 1.233 307 A CA 2.388 54.476 52.037 0.084 0.000 0.655 307 A CB -0.946 18.088 19.000 0.055 0.000 0.839 307 A HN 0.279 nan 8.150 nan 0.000 0.454 308 S N -0.357 115.401 115.700 0.096 0.000 2.368 308 S HA -0.035 4.444 4.470 0.015 0.000 0.225 308 S C 2.326 177.006 174.600 0.133 0.000 1.030 308 S CA 1.361 59.620 58.200 0.098 0.000 0.999 308 S CB -0.640 62.611 63.200 0.085 0.000 0.844 308 S HN 0.873 nan 8.310 nan 0.000 0.459 309 A N 2.151 125.071 122.820 0.166 0.000 1.865 309 A HA -0.072 4.257 4.320 0.015 0.000 0.217 309 A C 2.104 179.844 177.584 0.260 0.000 1.191 309 A CA 1.331 53.491 52.037 0.205 0.000 0.623 309 A CB -0.927 18.199 19.000 0.210 0.000 0.826 309 A HN 0.427 nan 8.150 nan 0.000 0.444 310 L N 0.041 121.415 121.223 0.251 0.000 2.042 310 L HA -0.203 4.147 4.340 0.015 0.000 0.210 310 L C 2.304 179.284 176.870 0.183 0.000 1.076 310 L CA 2.766 57.738 54.840 0.220 0.000 0.749 310 L CB -0.871 41.238 42.059 0.083 0.000 0.893 310 L HN 0.605 nan 8.230 nan 0.000 0.432 311 K N -0.549 119.927 120.400 0.127 0.000 2.097 311 K HA -0.113 4.216 4.320 0.015 0.000 0.205 311 K C 1.930 178.591 176.600 0.101 0.000 1.050 311 K CA 1.211 57.547 56.287 0.081 0.000 0.938 311 K CB 0.029 32.567 32.500 0.063 0.000 0.718 311 K HN 0.370 nan 8.250 nan 0.000 0.442 312 A N 0.364 123.274 122.820 0.150 0.000 2.014 312 A HA -0.138 4.191 4.320 0.015 0.000 0.218 312 A C 1.777 179.500 177.584 0.232 0.000 1.163 312 A CA 0.950 53.082 52.037 0.158 0.000 0.652 312 A CB -0.745 18.348 19.000 0.155 0.000 0.808 312 A HN 0.693 nan 8.150 nan 0.000 0.449 313 W N 0.351 121.695 121.300 0.073 0.000 2.408 313 W HA 0.149 4.800 4.660 -0.015 0.000 0.311 313 W C 1.624 178.181 176.519 0.062 0.000 1.190 313 W CA 1.779 59.182 57.345 0.097 0.000 1.321 313 W CB -0.729 28.811 29.460 0.132 0.000 1.143 313 W HN 0.669 nan 8.180 nan 0.000 0.501 314 G N -0.084 108.631 108.800 -0.142 0.000 2.212 314 G HA2 -0.135 3.834 3.960 0.015 0.000 0.267 314 G HA3 -0.135 3.834 3.960 0.015 0.000 0.267 314 G C 1.312 175.786 174.900 -0.710 0.000 1.002 314 G CA 1.274 46.167 45.100 -0.345 0.000 0.729 314 G HN 1.596 nan 8.290 nan 0.000 0.517 315 G N -1.685 106.123 108.800 -1.654 0.000 2.162 315 G HA2 -0.254 3.715 3.960 0.015 0.000 0.260 315 G HA3 -0.254 3.715 3.960 0.015 0.000 0.260 315 G C 0.305 174.770 174.900 -0.725 0.000 0.976 315 G CA 0.954 45.057 45.100 -1.661 0.000 0.655 315 G HN 0.969 nan 8.290 nan 0.000 0.533 316 K N 0.675 120.806 120.400 -0.448 0.000 2.253 316 K HA 0.379 4.708 4.320 0.015 0.000 0.277 316 K C 1.308 178.050 176.600 0.237 0.000 1.053 316 K CA -0.566 55.688 56.287 -0.055 0.000 0.892 316 K CB 1.377 33.861 32.500 -0.027 0.000 1.102 316 K HN 0.308 nan 8.250 nan 0.000 0.469 317 K N 1.481 121.970 120.400 0.148 0.000 2.218 317 K HA -0.205 4.124 4.320 0.015 0.000 0.205 317 K C 1.410 178.173 176.600 0.271 0.000 1.046 317 K CA 1.488 57.891 56.287 0.194 0.000 0.933 317 K CB 0.286 32.764 32.500 -0.037 0.000 0.728 317 K HN 0.571 nan 8.250 nan 0.000 0.454 318 E N 0.682 120.990 120.200 0.180 0.000 2.358 318 E HA -0.126 4.233 4.350 0.015 0.000 0.195 318 E C 0.396 177.103 176.600 0.179 0.000 1.010 318 E CA 0.931 57.422 56.400 0.152 0.000 0.856 318 E CB -0.207 29.549 29.700 0.093 0.000 0.795 318 E HN 0.279 nan 8.360 nan 0.000 0.504 319 N N 0.844 119.693 118.700 0.248 0.000 2.313 319 N HA 0.072 4.821 4.740 0.015 0.000 0.207 319 N C 1.144 176.827 175.510 0.289 0.000 1.141 319 N CA -0.130 53.072 53.050 0.253 0.000 0.830 319 N CB 0.261 38.908 38.487 0.267 0.000 1.008 319 N HN 0.055 nan 8.380 nan 0.000 0.481 320 L N 0.889 122.279 121.223 0.279 0.000 1.956 320 L HA -0.204 4.145 4.340 0.015 0.000 0.216 320 L C 1.852 178.782 176.870 0.100 0.000 1.073 320 L CA 1.918 56.866 54.840 0.180 0.000 0.762 320 L CB -0.267 41.897 42.059 0.173 0.000 0.889 320 L HN -0.016 nan 8.230 nan 0.000 0.433 321 K N -0.056 120.402 120.400 0.096 0.000 2.074 321 K HA -0.138 4.191 4.320 0.015 0.000 0.209 321 K C 2.107 178.756 176.600 0.081 0.000 1.048 321 K CA 1.537 57.867 56.287 0.072 0.000 0.926 321 K CB -0.969 31.570 32.500 0.066 0.000 0.713 321 K HN 0.557 nan 8.250 nan 0.000 0.444 322 A N 1.408 124.290 122.820 0.103 0.000 1.883 322 A HA -0.139 4.190 4.320 0.015 0.000 0.217 322 A C 2.451 180.106 177.584 0.119 0.000 1.186 322 A CA 2.374 54.474 52.037 0.105 0.000 0.624 322 A CB -0.739 18.331 19.000 0.117 0.000 0.822 322 A HN 0.322 nan 8.150 nan 0.000 0.444 323 A N -0.687 122.222 122.820 0.149 0.000 1.851 323 A HA -0.248 4.082 4.320 0.015 0.000 0.216 323 A C 2.123 179.781 177.584 0.123 0.000 1.195 323 A CA 1.772 53.905 52.037 0.160 0.000 0.622 323 A CB -0.815 18.296 19.000 0.185 0.000 0.831 323 A HN 0.647 nan 8.150 nan 0.000 0.444 324 Q N -1.121 118.726 119.800 0.080 0.000 2.152 324 Q HA -0.273 4.077 4.340 0.015 0.000 0.206 324 Q C 2.077 178.148 176.000 0.119 0.000 0.985 324 Q CA 1.701 57.564 55.803 0.099 0.000 0.863 324 Q CB -0.217 28.549 28.738 0.046 0.000 0.904 324 Q HN 0.715 nan 8.270 nan 0.000 0.422 325 E N 0.989 121.239 120.200 0.084 0.000 2.085 325 E HA -0.206 4.153 4.350 0.015 0.000 0.194 325 E C 1.754 178.390 176.600 0.060 0.000 0.994 325 E CA 1.266 57.702 56.400 0.059 0.000 0.801 325 E CB 0.041 29.774 29.700 0.055 0.000 0.743 325 E HN 0.236 nan 8.360 nan 0.000 0.453 326 E N -0.614 119.642 120.200 0.092 0.000 2.110 326 E HA -0.185 4.174 4.350 0.015 0.000 0.193 326 E C 1.993 178.658 176.600 0.108 0.000 0.988 326 E CA 1.027 57.483 56.400 0.093 0.000 0.804 326 E CB -0.615 29.154 29.700 0.115 0.000 0.745 326 E HN 0.442 nan 8.360 nan 0.000 0.458 327 Y N 1.548 121.856 120.300 0.013 0.000 2.163 327 Y HA -0.176 4.385 4.550 0.019 0.000 0.288 327 Y C 2.208 178.098 175.900 -0.016 0.000 1.136 327 Y CA 0.981 59.078 58.100 -0.005 0.000 1.147 327 Y CB -0.460 37.983 38.460 -0.027 0.000 0.987 327 Y HN -0.200 nan 8.280 nan 0.000 0.509 328 V N 0.960 120.722 119.914 -0.253 0.000 2.407 328 V HA -0.315 3.814 4.120 0.015 0.000 0.248 328 V C 2.255 178.212 176.094 -0.228 0.000 1.055 328 V CA 2.331 64.432 62.300 -0.331 0.000 1.049 328 V CB -0.637 31.104 31.823 -0.137 0.000 0.662 328 V HN 0.336 nan 8.190 nan 0.000 0.455 329 K N -0.401 119.927 120.400 -0.121 0.000 2.057 329 K HA -0.134 4.196 4.320 0.015 0.000 0.207 329 K C 2.408 178.937 176.600 -0.118 0.000 1.049 329 K CA 1.093 57.333 56.287 -0.079 0.000 0.931 329 K CB -0.192 32.296 32.500 -0.020 0.000 0.714 329 K HN 0.242 nan 8.250 nan 0.000 0.440 330 R N 0.367 120.786 120.500 -0.136 0.000 2.090 330 R HA 0.050 4.399 4.340 0.015 0.000 0.228 330 R C 2.190 178.324 176.300 -0.276 0.000 1.110 330 R CA 1.231 57.232 56.100 -0.165 0.000 0.973 330 R CB -0.889 29.371 30.300 -0.066 0.000 0.869 330 R HN 0.221 nan 8.270 nan 0.000 0.440 331 A N 1.165 123.781 122.820 -0.339 0.000 1.902 331 A HA -0.087 4.242 4.320 0.015 0.000 0.217 331 A C 2.354 179.788 177.584 -0.251 0.000 1.181 331 A CA 1.078 52.909 52.037 -0.343 0.000 0.623 331 A CB -0.571 18.142 19.000 -0.478 0.000 0.818 331 A HN 0.182 nan 8.150 nan 0.000 0.443 332 L N -0.819 120.280 121.223 -0.206 0.000 2.017 332 L HA -0.205 4.144 4.340 0.015 0.000 0.208 332 L C 3.151 179.928 176.870 -0.154 0.000 1.073 332 L CA 1.098 55.861 54.840 -0.128 0.000 0.745 332 L CB -0.608 41.402 42.059 -0.081 0.000 0.894 332 L HN 0.451 nan 8.230 nan 0.000 0.432 333 A N 0.334 123.012 122.820 -0.237 0.000 1.865 333 A HA -0.234 4.096 4.320 0.015 0.000 0.217 333 A C 2.051 179.288 177.584 -0.578 0.000 1.191 333 A CA 2.069 53.826 52.037 -0.466 0.000 0.623 333 A CB -0.659 17.959 19.000 -0.636 0.000 0.826 333 A HN 0.469 nan 8.150 nan 0.000 0.444 334 N N -0.188 118.180 118.700 -0.553 0.000 2.309 334 N HA -0.109 4.640 4.740 0.015 0.000 0.182 334 N C 1.979 177.310 175.510 -0.298 0.000 1.018 334 N CA 1.333 54.004 53.050 -0.632 0.000 0.876 334 N CB -0.344 37.354 38.487 -1.316 0.000 0.972 334 N HN 0.512 nan 8.380 nan 0.000 0.434 335 S N 0.917 116.531 115.700 -0.144 0.000 2.368 335 S HA 0.024 4.504 4.470 0.015 0.000 0.225 335 S C 1.972 176.602 174.600 0.049 0.000 1.030 335 S CA 0.642 58.888 58.200 0.077 0.000 0.999 335 S CB -0.072 63.154 63.200 0.044 0.000 0.844 335 S HN 0.217 nan 8.310 nan 0.000 0.459 336 L N 0.802 122.027 121.223 0.003 0.000 2.179 336 L HA 0.092 4.441 4.340 0.015 0.000 0.208 336 L C 2.943 179.861 176.870 0.079 0.000 1.096 336 L CA 0.936 55.812 54.840 0.060 0.000 0.779 336 L CB -0.665 41.465 42.059 0.118 0.000 0.922 336 L HN 0.383 nan 8.230 nan 0.000 0.443 337 A N 0.301 123.131 122.820 0.018 0.000 1.933 337 A HA -0.241 4.089 4.320 0.015 0.000 0.218 337 A C 2.321 179.958 177.584 0.088 0.000 1.175 337 A CA 1.614 53.681 52.037 0.049 0.000 0.628 337 A CB -1.102 17.849 19.000 -0.081 0.000 0.814 337 A HN 0.702 nan 8.150 nan 0.000 0.444 338 C N -1.539 117.827 119.300 0.111 0.000 2.511 338 C HA 0.234 4.703 4.460 0.015 0.000 0.277 338 C C 1.527 176.581 174.990 0.107 0.000 1.451 338 C CA 0.451 59.556 59.018 0.145 0.000 1.735 338 C CB -1.700 26.157 27.740 0.196 0.000 1.704 338 C HN 0.619 nan 8.230 nan 0.000 0.571 339 Q N 0.172 120.027 119.800 0.091 0.000 2.164 339 Q HA 0.281 4.631 4.340 0.015 0.000 0.226 339 Q C 1.319 177.363 176.000 0.073 0.000 0.813 339 Q CA 0.395 56.242 55.803 0.073 0.000 0.978 339 Q CB 0.882 29.657 28.738 0.061 0.000 1.149 339 Q HN 0.705 nan 8.270 nan 0.000 0.489 340 G N 2.400 111.252 108.800 0.086 0.000 2.246 340 G HA2 -0.305 3.665 3.960 0.015 0.000 0.273 340 G HA3 -0.305 3.665 3.960 0.015 0.000 0.273 340 G C 0.224 175.170 174.900 0.076 0.000 1.055 340 G CA 0.553 45.702 45.100 0.082 0.000 0.851 340 G HN 0.272 nan 8.290 nan 0.000 0.500 341 K N -0.906 119.551 120.400 0.094 0.000 2.646 341 K HA 0.267 4.597 4.320 0.015 0.000 0.206 341 K C -0.196 176.479 176.600 0.125 0.000 1.069 341 K CA -0.604 55.732 56.287 0.082 0.000 1.067 341 K CB 0.901 33.441 32.500 0.066 0.000 0.807 341 K HN 0.354 nan 8.250 nan 0.000 0.482 342 Y N 1.445 121.740 120.300 -0.007 0.000 2.342 342 Y HA 0.330 4.891 4.550 0.019 0.000 0.334 342 Y C -0.660 175.225 175.900 -0.025 0.000 1.067 342 Y CA -0.359 57.729 58.100 -0.020 0.000 1.128 342 Y CB 1.369 39.812 38.460 -0.029 0.000 1.200 342 Y HN -0.052 nan 8.280 nan 0.000 0.464 343 T N 7.540 121.617 114.554 -0.794 0.000 3.071 343 T HA 0.415 4.774 4.350 0.015 0.000 0.311 343 T C -2.863 171.329 174.700 -0.845 0.000 1.042 343 T CA -1.263 60.456 62.100 -0.635 0.000 1.028 343 T CB 1.712 70.411 68.868 -0.281 0.000 1.068 343 T HN 0.461 nan 8.240 nan 0.000 0.451 344 P HA 0.747 nan 4.420 nan 0.000 0.281 344 P C -0.902 176.292 177.300 -0.176 0.000 1.281 344 P CA -0.636 62.235 63.100 -0.381 0.000 0.811 344 P CB 1.119 32.694 31.700 -0.208 0.000 1.154 345 S N -3.690 111.962 115.700 -0.081 0.000 2.751 345 S HA 0.360 4.840 4.470 0.015 0.000 0.289 345 S C 0.873 175.466 174.600 -0.011 0.000 0.965 345 S CA -0.077 58.097 58.200 -0.044 0.000 0.855 345 S CB -0.059 63.111 63.200 -0.049 0.000 1.068 345 S HN 0.818 nan 8.310 nan 0.000 0.462 346 G N 2.168 110.966 108.800 -0.003 0.000 3.347 346 G HA2 -0.416 3.553 3.960 0.015 0.000 0.389 346 G HA3 -0.416 3.553 3.960 0.015 0.000 0.389 346 G C 0.493 175.405 174.900 0.019 0.000 2.156 346 G CA 1.811 46.915 45.100 0.008 0.000 2.452 346 G HN 1.174 nan 8.290 nan 0.000 0.926 347 Q N -0.134 119.681 119.800 0.024 0.000 2.450 347 Q HA 0.346 4.695 4.340 0.015 0.000 0.294 347 Q C 0.788 176.815 176.000 0.045 0.000 1.129 347 Q CA 0.392 56.216 55.803 0.036 0.000 0.970 347 Q CB 0.094 28.858 28.738 0.044 0.000 1.294 347 Q HN 1.874 nan 8.270 nan 0.000 0.453 348 A N 0.753 123.600 122.820 0.044 0.000 1.940 348 A HA -0.084 4.245 4.320 0.015 0.000 0.245 348 A C 0.560 178.169 177.584 0.040 0.000 1.356 348 A CA 0.126 52.190 52.037 0.045 0.000 0.699 348 A CB -1.957 17.075 19.000 0.054 0.000 1.180 348 A HN 0.946 nan 8.150 nan 0.000 0.272 349 G N 0.860 109.682 108.800 0.038 0.000 2.413 349 G HA2 0.499 4.468 3.960 0.015 0.000 0.300 349 G HA3 0.499 4.468 3.960 0.015 0.000 0.300 349 G C 1.506 176.425 174.900 0.032 0.000 1.370 349 G CA 0.569 45.689 45.100 0.033 0.000 1.110 349 G HN 2.310 nan 8.290 nan 0.000 0.596 350 A N -1.069 121.769 122.820 0.029 0.000 2.125 350 A HA 0.217 4.547 4.320 0.015 0.000 0.219 350 A C 2.581 180.183 177.584 0.031 0.000 1.156 350 A CA 2.161 54.215 52.037 0.027 0.000 0.671 350 A CB -0.592 18.422 19.000 0.023 0.000 0.794 350 A HN 1.283 nan 8.150 nan 0.000 0.459 351 A N -0.682 122.158 122.820 0.034 0.000 2.066 351 A HA 0.339 4.669 4.320 0.015 0.000 0.218 351 A C 2.102 179.709 177.584 0.037 0.000 1.157 351 A CA 1.408 53.468 52.037 0.037 0.000 0.670 351 A CB -0.438 18.588 19.000 0.044 0.000 0.804 351 A HN 0.975 nan 8.150 nan 0.000 0.453 352 A N -1.437 121.405 122.820 0.036 0.000 2.308 352 A HA 0.313 4.642 4.320 0.015 0.000 0.217 352 A C 1.894 179.496 177.584 0.030 0.000 1.216 352 A CA 1.113 53.169 52.037 0.032 0.000 0.864 352 A CB -0.240 18.780 19.000 0.034 0.000 0.902 352 A HN 0.428 nan 8.150 nan 0.000 0.499 353 S N -0.446 115.273 115.700 0.033 0.000 2.523 353 S HA 0.150 4.629 4.470 0.015 0.000 0.217 353 S C 0.285 174.907 174.600 0.036 0.000 0.996 353 S CA -0.317 57.903 58.200 0.034 0.000 0.921 353 S CB -0.064 63.155 63.200 0.032 0.000 0.829 353 S HN 0.601 nan 8.310 nan 0.000 0.495 354 E N 1.985 122.207 120.200 0.037 0.000 2.313 354 E HA 0.186 4.545 4.350 0.015 0.000 0.276 354 E C -0.542 176.091 176.600 0.055 0.000 1.031 354 E CA -0.203 56.223 56.400 0.044 0.000 0.857 354 E CB 1.172 30.896 29.700 0.041 0.000 1.040 354 E HN 0.168 nan 8.360 nan 0.000 0.408 355 S N 3.036 118.781 115.700 0.076 0.000 2.498 355 S HA 0.065 4.544 4.470 0.015 0.000 0.281 355 S C 0.553 175.223 174.600 0.116 0.000 1.265 355 S CA -0.451 57.817 58.200 0.113 0.000 1.071 355 S CB 0.099 63.401 63.200 0.169 0.000 0.894 355 S HN 0.431 nan 8.310 nan 0.000 0.491 356 L N 5.721 127.004 121.223 0.099 0.000 2.737 356 L HA 0.331 4.680 4.340 0.015 0.000 0.236 356 L C 0.095 177.008 176.870 0.070 0.000 1.219 356 L CA -0.318 54.560 54.840 0.063 0.000 1.021 356 L CB -0.507 41.567 42.059 0.025 0.000 1.291 356 L HN 0.604 nan 8.230 nan 0.000 0.470 357 F N 1.836 121.759 119.950 -0.045 0.000 2.410 357 F HA 0.509 5.052 4.527 0.027 0.000 0.348 357 F C -0.040 175.665 175.800 -0.158 0.000 1.106 357 F CA -0.410 57.512 58.000 -0.130 0.000 1.163 357 F CB 0.590 39.439 39.000 -0.251 0.000 1.129 357 F HN -0.143 nan 8.300 nan 0.000 0.516 358 I N 5.396 125.387 120.570 -0.964 0.000 2.500 358 I HA 0.158 4.337 4.170 0.015 0.000 0.286 358 I C -0.281 175.195 176.117 -1.070 0.000 1.063 358 I CA -0.689 60.177 61.300 -0.723 0.000 1.062 358 I CB 1.742 39.542 38.000 -0.333 0.000 1.223 358 I HN 0.483 nan 8.210 nan 0.000 0.435 359 S N 4.342 119.516 115.700 -0.878 0.000 2.558 359 S HA -0.064 4.415 4.470 0.015 0.000 0.291 359 S C 0.583 174.782 174.600 -0.669 0.000 1.306 359 S CA -0.060 57.766 58.200 -0.622 0.000 1.056 359 S CB 0.089 63.139 63.200 -0.250 0.000 0.836 359 S HN 0.630 nan 8.310 nan 0.000 0.504 360 N N 2.916 121.382 118.700 -0.390 0.000 2.412 360 N HA -0.106 4.644 4.740 0.015 0.000 0.279 360 N C -0.647 174.737 175.510 -0.210 0.000 1.287 360 N CA 0.117 53.010 53.050 -0.262 0.000 0.948 360 N CB -0.047 38.377 38.487 -0.104 0.000 1.255 360 N HN 0.513 nan 8.380 nan 0.000 0.485 361 H N 3.545 122.583 119.070 -0.054 0.000 3.291 361 H HA 0.235 4.793 4.556 0.003 0.000 0.256 361 H C 0.426 175.754 175.328 -0.000 0.000 1.315 361 H CA 0.260 56.293 56.048 -0.026 0.000 1.521 361 H CB 0.386 30.124 29.762 -0.041 0.000 1.621 361 H HN 0.716 nan 8.280 nan 0.000 0.498 362 A N 3.205 126.104 122.820 0.132 0.000 1.547 362 A HA 0.051 4.380 4.320 0.015 0.000 0.206 362 A C -0.244 177.447 177.584 0.179 0.000 1.773 362 A CA -0.240 51.865 52.037 0.114 0.000 1.530 362 A CB 0.286 19.332 19.000 0.076 0.000 1.435 362 A HN 0.523 nan 8.150 nan 0.000 0.420 363 Y N 0.000 120.313 120.300 0.021 0.000 2.660 363 Y HA 0.000 4.558 4.550 0.013 0.000 0.201 363 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 363 Y CB 0.000 38.472 38.460 0.019 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758