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 2ot1_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 KYTPXXXXXX DATA SEQUENCE XXXXXXXXSN 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 0.000 177.155 177.300 -0.242 0.000 1.155 1 P CA 0.000 63.047 63.100 -0.088 0.000 0.800 1 P CB 0.000 31.701 31.700 0.003 0.000 0.726 2 H N -0.172 118.889 119.070 -0.015 0.000 2.492 2 H HA 0.446 5.003 4.556 0.001 0.000 0.345 2 H C -0.235 174.963 175.328 -0.216 0.000 1.136 2 H CA -0.373 55.611 56.048 -0.107 0.000 1.202 2 H CB 2.543 32.251 29.762 -0.090 0.000 1.524 2 H HN 0.388 nan 8.280 nan 0.000 0.506 3 S N 2.224 117.807 115.700 -0.195 0.000 2.513 3 S HA 0.144 4.615 4.470 0.001 0.000 0.276 3 S C -0.442 173.856 174.600 -0.503 0.000 1.254 3 S CA -0.417 57.625 58.200 -0.263 0.000 1.053 3 S CB 0.054 63.157 63.200 -0.161 0.000 0.958 3 S HN 0.566 nan 8.310 nan 0.000 0.491 4 H N 4.070 123.075 119.070 -0.108 0.000 2.488 4 H HA 0.268 4.825 4.556 0.001 0.000 0.237 4 H C -2.445 172.817 175.328 -0.109 0.000 1.395 4 H CA -1.473 54.521 56.048 -0.088 0.000 1.491 4 H CB 0.201 29.914 29.762 -0.082 0.000 1.567 4 H HN 0.530 nan 8.280 nan 0.000 0.508 5 P HA -0.125 nan 4.420 nan 0.000 0.251 5 P C 0.885 178.171 177.300 -0.023 0.000 1.116 5 P CA 0.393 63.469 63.100 -0.040 0.000 0.776 5 P CB 0.503 32.181 31.700 -0.038 0.000 0.701 6 A N 4.074 126.877 122.820 -0.028 0.000 1.968 6 A HA 0.057 4.378 4.320 0.001 0.000 0.217 6 A C 0.757 178.330 177.584 -0.019 0.000 1.169 6 A CA 1.057 53.093 52.037 -0.000 0.000 0.638 6 A CB -0.141 18.885 19.000 0.044 0.000 0.812 6 A HN 0.506 nan 8.150 nan 0.000 0.446 7 L N -0.600 120.590 121.223 -0.054 0.000 2.371 7 L HA 0.425 4.765 4.340 0.001 0.000 0.262 7 L C 0.143 176.950 176.870 -0.105 0.000 1.006 7 L CA -0.824 53.962 54.840 -0.090 0.000 0.818 7 L CB 2.342 44.307 42.059 -0.158 0.000 1.354 7 L HN 0.202 nan 8.230 nan 0.000 0.415 8 T N -2.600 111.899 114.554 -0.092 0.000 2.902 8 T HA 0.351 4.701 4.350 0.001 0.000 0.280 8 T C -2.123 172.511 174.700 -0.110 0.000 0.992 8 T CA -1.803 60.249 62.100 -0.081 0.000 1.015 8 T CB 1.601 70.438 68.868 -0.052 0.000 1.044 8 T HN 0.296 nan 8.240 nan 0.000 0.520 9 P HA -0.074 nan 4.420 nan 0.000 0.216 9 P C 1.200 178.454 177.300 -0.076 0.000 1.150 9 P CA 1.039 64.085 63.100 -0.089 0.000 0.837 9 P CB 0.062 31.729 31.700 -0.054 0.000 0.786 10 E N -0.463 119.705 120.200 -0.054 0.000 2.051 10 E HA -0.195 4.155 4.350 0.001 0.000 0.192 10 E C 2.158 178.736 176.600 -0.038 0.000 0.991 10 E CA 1.240 57.619 56.400 -0.035 0.000 0.799 10 E CB -0.824 28.862 29.700 -0.024 0.000 0.748 10 E HN 0.380 nan 8.360 nan 0.000 0.449 11 Q N 0.418 120.184 119.800 -0.056 0.000 2.124 11 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 11 Q C 2.014 177.969 176.000 -0.076 0.000 0.977 11 Q CA 1.226 56.997 55.803 -0.053 0.000 0.850 11 Q CB -0.101 28.600 28.738 -0.061 0.000 0.901 11 Q HN 0.186 nan 8.270 nan 0.000 0.429 12 K N 0.808 121.097 120.400 -0.186 0.000 2.057 12 K HA -0.149 4.172 4.320 0.001 0.000 0.206 12 K C 2.068 178.680 176.600 0.021 0.000 1.050 12 K CA 0.979 57.071 56.287 -0.326 0.000 0.935 12 K CB -0.075 32.021 32.500 -0.673 0.000 0.715 12 K HN 0.043 nan 8.250 nan 0.000 0.439 13 K N 1.632 122.036 120.400 0.007 0.000 2.057 13 K HA -0.238 4.082 4.320 0.001 0.000 0.207 13 K C 2.133 178.777 176.600 0.074 0.000 1.049 13 K CA 1.717 58.036 56.287 0.053 0.000 0.931 13 K CB 0.033 32.543 32.500 0.016 0.000 0.714 13 K HN 0.146 nan 8.250 nan 0.000 0.440 14 E N 0.581 120.813 120.200 0.054 0.000 2.051 14 E HA -0.207 4.144 4.350 0.001 0.000 0.192 14 E C 2.077 178.734 176.600 0.095 0.000 0.991 14 E CA 1.230 57.666 56.400 0.061 0.000 0.799 14 E CB -0.073 29.652 29.700 0.042 0.000 0.748 14 E HN 0.331 nan 8.360 nan 0.000 0.449 15 L N 0.340 121.640 121.223 0.129 0.000 2.056 15 L HA -0.150 4.191 4.340 0.001 0.000 0.207 15 L C 2.840 179.819 176.870 0.181 0.000 1.078 15 L CA 1.197 56.136 54.840 0.164 0.000 0.749 15 L CB -0.538 41.663 42.059 0.237 0.000 0.901 15 L HN 0.182 nan 8.230 nan 0.000 0.433 16 S N -0.233 115.622 115.700 0.258 0.000 2.356 16 S HA -0.203 4.268 4.470 0.001 0.000 0.223 16 S C 1.646 176.414 174.600 0.280 0.000 1.032 16 S CA 1.649 60.009 58.200 0.268 0.000 1.005 16 S CB -0.218 63.152 63.200 0.283 0.000 0.867 16 S HN 0.393 nan 8.310 nan 0.000 0.449 17 D N 1.235 121.727 120.400 0.154 0.000 2.117 17 D HA -0.056 4.585 4.640 0.001 0.000 0.197 17 D C 1.904 178.266 176.300 0.103 0.000 0.987 17 D CA 1.142 55.203 54.000 0.101 0.000 0.829 17 D CB -0.433 40.397 40.800 0.051 0.000 0.961 17 D HN 0.462 nan 8.370 nan 0.000 0.460 18 I N 1.170 121.792 120.570 0.086 0.000 2.142 18 I HA -0.267 3.904 4.170 0.001 0.000 0.240 18 I C 2.515 178.632 176.117 0.001 0.000 1.078 18 I CA 1.125 62.457 61.300 0.053 0.000 1.343 18 I CB -0.276 37.767 38.000 0.072 0.000 1.046 18 I HN -0.071 nan 8.210 nan 0.000 0.405 19 A N 0.212 123.028 122.820 -0.005 0.000 1.908 19 A HA -0.279 4.041 4.320 0.001 0.000 0.218 19 A C 2.060 179.544 177.584 -0.167 0.000 1.181 19 A CA 1.991 53.953 52.037 -0.124 0.000 0.627 19 A CB -1.104 17.808 19.000 -0.146 0.000 0.818 19 A HN 0.459 nan 8.150 nan 0.000 0.445 20 H N -0.875 118.153 119.070 -0.070 0.000 2.423 20 H HA 0.018 4.575 4.556 0.001 0.000 0.297 20 H C 2.317 177.600 175.328 -0.074 0.000 1.075 20 H CA 1.543 57.552 56.048 -0.065 0.000 1.342 20 H CB -0.013 29.726 29.762 -0.039 0.000 1.395 20 H HN 0.394 nan 8.280 nan 0.000 0.530 21 R N 0.021 120.546 120.500 0.042 0.000 2.092 21 R HA -0.059 4.281 4.340 0.001 0.000 0.231 21 R C 2.091 178.345 176.300 -0.076 0.000 1.119 21 R CA 1.222 57.318 56.100 -0.007 0.000 0.970 21 R CB -0.175 30.126 30.300 0.002 0.000 0.864 21 R HN 0.353 nan 8.270 nan 0.000 0.440 22 I N 0.699 121.181 120.570 -0.147 0.000 2.286 22 I HA -0.180 3.991 4.170 0.001 0.000 0.248 22 I C 1.708 177.675 176.117 -0.249 0.000 1.115 22 I CA 1.110 62.259 61.300 -0.252 0.000 1.392 22 I CB 0.015 37.748 38.000 -0.445 0.000 1.065 22 I HN 0.019 nan 8.210 nan 0.000 0.418 23 V N -1.459 118.325 119.914 -0.217 0.000 3.099 23 V HA 0.549 4.669 4.120 0.001 0.000 0.356 23 V C 0.808 176.830 176.094 -0.120 0.000 1.364 23 V CA -0.809 61.370 62.300 -0.202 0.000 1.229 23 V CB -1.010 30.684 31.823 -0.216 0.000 1.227 23 V HN 0.149 nan 8.190 nan 0.000 0.493 24 A N 1.516 124.285 122.820 -0.084 0.000 2.507 24 A HA 0.480 4.801 4.320 0.001 0.000 0.235 24 A C -1.933 175.630 177.584 -0.034 0.000 1.070 24 A CA -0.738 51.278 52.037 -0.034 0.000 0.768 24 A CB -0.663 18.324 19.000 -0.022 0.000 1.011 24 A HN 0.510 nan 8.150 nan 0.000 0.502 25 P HA 0.114 nan 4.420 nan 0.000 0.259 25 P C 1.082 178.382 177.300 0.000 0.000 1.163 25 P CA 2.229 65.328 63.100 -0.001 0.000 0.760 25 P CB 0.253 31.957 31.700 0.006 0.000 0.762 26 G N 2.115 110.923 108.800 0.013 0.000 2.205 26 G HA2 -0.276 3.684 3.960 0.001 0.000 0.261 26 G HA3 -0.276 3.684 3.960 0.001 0.000 0.261 26 G C 0.082 175.004 174.900 0.036 0.000 0.980 26 G CA 0.052 45.172 45.100 0.033 0.000 0.632 26 G HN 0.542 nan 8.290 nan 0.000 0.533 27 K N 0.259 120.642 120.400 -0.028 0.000 2.118 27 K HA 0.655 4.975 4.320 0.001 0.000 0.254 27 K C 0.569 176.975 176.600 -0.323 0.000 0.961 27 K CA -0.103 56.125 56.287 -0.098 0.000 0.876 27 K CB 1.876 34.312 32.500 -0.106 0.000 1.077 27 K HN 0.363 nan 8.250 nan 0.000 0.440 28 G N 0.997 109.431 108.800 -0.610 0.000 2.975 28 G HA2 0.643 4.604 3.960 0.001 0.000 0.291 28 G HA3 0.643 4.604 3.960 0.001 0.000 0.291 28 G C -1.265 173.090 174.900 -0.908 0.000 1.334 28 G CA -0.781 43.423 45.100 -1.493 0.000 0.843 28 G HN 0.447 nan 8.290 nan 0.000 0.548 29 I N 0.271 120.320 120.570 -0.869 0.000 2.509 29 I HA 0.369 4.539 4.170 0.001 0.000 0.293 29 I C -1.043 175.096 176.117 0.036 0.000 1.020 29 I CA -0.804 60.341 61.300 -0.259 0.000 1.088 29 I CB 2.195 40.088 38.000 -0.179 0.000 1.267 29 I HN 0.306 nan 8.210 nan 0.000 0.430 30 L N 6.447 127.748 121.223 0.130 0.000 2.264 30 L HA 0.648 4.989 4.340 0.001 0.000 0.289 30 L C 0.010 176.953 176.870 0.122 0.000 1.044 30 L CA -0.067 54.886 54.840 0.189 0.000 0.807 30 L CB 1.064 43.223 42.059 0.166 0.000 1.192 30 L HN 0.673 nan 8.230 nan 0.000 0.425 31 A N 4.958 127.862 122.820 0.140 0.000 2.478 31 A HA 0.708 5.029 4.320 0.001 0.000 0.327 31 A C 0.486 178.099 177.584 0.049 0.000 1.431 31 A CA 0.110 52.209 52.037 0.102 0.000 1.014 31 A CB 0.034 19.115 19.000 0.136 0.000 1.143 31 A HN 1.091 nan 8.150 nan 0.000 0.532 32 A N 2.846 125.662 122.820 -0.006 0.000 2.701 32 A HA 0.373 4.693 4.320 0.001 0.000 0.297 32 A C 0.394 177.964 177.584 -0.024 0.000 1.197 32 A CA 0.106 52.110 52.037 -0.055 0.000 0.963 32 A CB -0.056 18.839 19.000 -0.176 0.000 1.175 32 A HN 0.704 nan 8.150 nan 0.000 0.531 33 D N -0.288 120.121 120.400 0.016 0.000 2.561 33 D HA 0.107 4.747 4.640 0.001 0.000 0.232 33 D C -0.532 175.774 176.300 0.010 0.000 1.198 33 D CA -0.208 53.828 54.000 0.061 0.000 0.826 33 D CB -0.075 40.767 40.800 0.070 0.000 0.992 33 D HN 0.251 nan 8.370 nan 0.000 0.490 34 E N 0.828 121.009 120.200 -0.032 0.000 2.465 34 E HA 0.045 4.395 4.350 0.001 0.000 0.260 34 E C 0.201 176.622 176.600 -0.298 0.000 0.980 34 E CA 0.070 56.411 56.400 -0.099 0.000 0.927 34 E CB 0.621 30.296 29.700 -0.041 0.000 0.934 34 E HN 0.093 nan 8.360 nan 0.000 0.459 35 S N 2.161 117.635 115.700 -0.377 0.000 2.579 35 S HA -0.010 4.461 4.470 0.001 0.000 0.275 35 S C 1.034 175.319 174.600 -0.525 0.000 1.345 35 S CA -0.230 57.550 58.200 -0.700 0.000 1.031 35 S CB 0.556 63.523 63.200 -0.389 0.000 0.892 35 S HN 0.580 nan 8.310 nan 0.000 0.529 36 T N 3.931 118.122 114.554 -0.606 0.000 2.897 36 T HA -0.042 4.308 4.350 0.001 0.000 0.271 36 T C 1.729 176.346 174.700 -0.138 0.000 1.084 36 T CA 1.430 63.383 62.100 -0.245 0.000 1.123 36 T CB -0.575 68.236 68.868 -0.095 0.000 0.865 36 T HN 0.798 nan 8.240 nan 0.000 0.496 37 G N 0.048 108.757 108.800 -0.152 0.000 2.539 37 G HA2 -0.044 3.916 3.960 0.001 0.000 0.215 37 G HA3 -0.044 3.916 3.960 0.001 0.000 0.215 37 G C 1.703 176.553 174.900 -0.082 0.000 1.141 37 G CA 0.758 45.805 45.100 -0.089 0.000 0.806 37 G HN 0.521 nan 8.290 nan 0.000 0.533 38 S N -0.007 115.628 115.700 -0.109 0.000 2.421 38 S HA 0.008 4.479 4.470 0.001 0.000 0.224 38 S C 2.230 176.794 174.600 -0.060 0.000 1.035 38 S CA 0.558 58.711 58.200 -0.079 0.000 0.953 38 S CB -0.123 63.025 63.200 -0.086 0.000 0.810 38 S HN 0.141 nan 8.310 nan 0.000 0.497 39 I N 2.495 123.022 120.570 -0.072 0.000 2.361 39 I HA 0.043 4.214 4.170 0.001 0.000 0.251 39 I C 2.293 178.396 176.117 -0.023 0.000 1.133 39 I CA 1.091 62.372 61.300 -0.032 0.000 1.413 39 I CB -0.823 37.166 38.000 -0.018 0.000 1.073 39 I HN 0.332 nan 8.210 nan 0.000 0.424 40 A N 0.515 123.317 122.820 -0.031 0.000 1.873 40 A HA -0.302 4.019 4.320 0.001 0.000 0.218 40 A C 2.340 179.908 177.584 -0.027 0.000 1.193 40 A CA 2.291 54.315 52.037 -0.022 0.000 0.629 40 A CB -0.720 18.265 19.000 -0.024 0.000 0.826 40 A HN 0.502 nan 8.150 nan 0.000 0.447 41 K N -1.202 119.179 120.400 -0.031 0.000 2.209 41 K HA -0.108 4.212 4.320 0.001 0.000 0.204 41 K C 2.251 178.830 176.600 -0.035 0.000 1.048 41 K CA 1.316 57.585 56.287 -0.031 0.000 0.940 41 K CB -0.114 32.369 32.500 -0.028 0.000 0.729 41 K HN 0.222 nan 8.250 nan 0.000 0.451 42 R N 1.021 121.500 120.500 -0.035 0.000 2.062 42 R HA 0.018 4.358 4.340 0.001 0.000 0.231 42 R C 2.094 178.355 176.300 -0.065 0.000 1.136 42 R CA 1.150 57.223 56.100 -0.044 0.000 0.948 42 R CB -0.579 29.697 30.300 -0.040 0.000 0.845 42 R HN 0.113 nan 8.270 nan 0.000 0.430 43 L N 0.401 121.590 121.223 -0.056 0.000 2.191 43 L HA -0.166 4.175 4.340 0.001 0.000 0.212 43 L C 2.576 179.397 176.870 -0.082 0.000 1.103 43 L CA 1.258 56.059 54.840 -0.065 0.000 0.769 43 L CB -0.420 41.628 42.059 -0.018 0.000 0.908 43 L HN 0.361 nan 8.230 nan 0.000 0.438 44 Q N 0.260 120.024 119.800 -0.060 0.000 2.079 44 Q HA -0.207 4.134 4.340 0.001 0.000 0.200 44 Q C 2.336 178.296 176.000 -0.066 0.000 0.974 44 Q CA 1.950 57.719 55.803 -0.058 0.000 0.840 44 Q CB 0.020 28.733 28.738 -0.042 0.000 0.898 44 Q HN 0.562 nan 8.270 nan 0.000 0.430 45 S N 0.576 116.239 115.700 -0.062 0.000 2.440 45 S HA -0.137 4.333 4.470 0.001 0.000 0.238 45 S C 1.553 176.107 174.600 -0.076 0.000 1.010 45 S CA 1.141 59.306 58.200 -0.059 0.000 0.972 45 S CB -0.589 62.583 63.200 -0.047 0.000 0.774 45 S HN 0.596 nan 8.310 nan 0.000 0.501 46 I N -3.206 117.299 120.570 -0.108 0.000 3.762 46 I HA 0.611 4.781 4.170 0.001 0.000 0.333 46 I C 1.000 177.012 176.117 -0.175 0.000 1.566 46 I CA -0.307 60.903 61.300 -0.149 0.000 1.129 46 I CB -0.376 37.500 38.000 -0.207 0.000 1.218 46 I HN 0.202 nan 8.210 nan 0.000 0.456 47 G N 1.946 110.669 108.800 -0.128 0.000 2.361 47 G HA2 -0.263 3.697 3.960 0.001 0.000 0.294 47 G HA3 -0.263 3.697 3.960 0.001 0.000 0.294 47 G C 0.121 174.932 174.900 -0.148 0.000 1.004 47 G CA 0.930 45.958 45.100 -0.119 0.000 0.870 47 G HN 0.534 nan 8.290 nan 0.000 0.510 48 T N 0.013 114.462 114.554 -0.174 0.000 2.795 48 T HA 0.437 4.787 4.350 0.001 0.000 0.282 48 T C 0.316 174.958 174.700 -0.097 0.000 0.980 48 T CA -0.434 61.551 62.100 -0.192 0.000 1.012 48 T CB 1.904 70.582 68.868 -0.317 0.000 0.936 48 T HN 0.416 nan 8.240 nan 0.000 0.457 49 E N 2.695 122.854 120.200 -0.068 0.000 2.414 49 E HA -0.042 4.309 4.350 0.001 0.000 0.263 49 E C 0.253 176.858 176.600 0.009 0.000 1.000 49 E CA -0.037 56.347 56.400 -0.026 0.000 0.914 49 E CB 0.357 30.046 29.700 -0.018 0.000 0.948 49 E HN 0.576 nan 8.360 nan 0.000 0.444 50 N N 3.970 122.679 118.700 0.015 0.000 2.895 50 N HA 0.012 4.753 4.740 0.001 0.000 0.277 50 N C -0.819 174.724 175.510 0.055 0.000 1.185 50 N CA -0.292 52.781 53.050 0.038 0.000 1.106 50 N CB 0.185 38.685 38.487 0.021 0.000 1.422 50 N HN 0.404 nan 8.380 nan 0.000 0.521 51 T N -1.667 112.934 114.554 0.079 0.000 2.949 51 T HA 0.173 4.523 4.350 0.001 0.000 0.287 51 T C 0.985 175.756 174.700 0.118 0.000 1.034 51 T CA -0.763 61.388 62.100 0.085 0.000 1.018 51 T CB 1.894 70.808 68.868 0.075 0.000 1.135 51 T HN 0.282 nan 8.240 nan 0.000 0.532 52 E N -0.201 120.068 120.200 0.115 0.000 2.106 52 E HA -0.178 4.173 4.350 0.001 0.000 0.192 52 E C 1.759 178.458 176.600 0.164 0.000 0.984 52 E CA 1.090 57.574 56.400 0.139 0.000 0.806 52 E CB 0.032 29.806 29.700 0.124 0.000 0.750 52 E HN 0.750 nan 8.360 nan 0.000 0.458 53 E N 1.092 121.381 120.200 0.149 0.000 2.047 53 E HA -0.172 4.179 4.350 0.001 0.000 0.191 53 E C 1.729 178.477 176.600 0.247 0.000 0.987 53 E CA 1.509 58.014 56.400 0.174 0.000 0.799 53 E CB -0.234 29.542 29.700 0.125 0.000 0.752 53 E HN 0.212 nan 8.360 nan 0.000 0.449 54 N N 0.416 119.259 118.700 0.240 0.000 2.120 54 N HA -0.118 4.623 4.740 0.001 0.000 0.188 54 N C 1.861 177.611 175.510 0.400 0.000 1.024 54 N CA 1.137 54.403 53.050 0.360 0.000 0.852 54 N CB -0.240 38.426 38.487 0.298 0.000 1.003 54 N HN 0.205 nan 8.380 nan 0.000 0.424 55 R N 0.862 121.535 120.500 0.288 0.000 2.073 55 R HA -0.033 4.307 4.340 0.001 0.000 0.234 55 R C 2.327 178.768 176.300 0.234 0.000 1.134 55 R CA 0.816 57.071 56.100 0.259 0.000 0.952 55 R CB -0.271 30.150 30.300 0.201 0.000 0.850 55 R HN 0.242 nan 8.270 nan 0.000 0.433 56 R N 0.273 120.928 120.500 0.258 0.000 2.080 56 R HA -0.195 4.145 4.340 0.001 0.000 0.236 56 R C 2.152 178.608 176.300 0.260 0.000 1.137 56 R CA 1.752 58.034 56.100 0.303 0.000 0.943 56 R CB -0.404 30.074 30.300 0.297 0.000 0.846 56 R HN 0.139 nan 8.270 nan 0.000 0.431 57 F N 0.447 120.473 119.950 0.127 0.000 2.095 57 F HA -0.286 4.242 4.527 0.001 0.000 0.298 57 F C 2.167 177.868 175.800 -0.166 0.000 1.104 57 F CA 1.859 59.883 58.000 0.039 0.000 1.232 57 F CB -0.709 38.355 39.000 0.108 0.000 0.987 57 F HN 0.119 nan 8.300 nan 0.000 0.475 58 Y N 1.077 121.202 120.300 -0.292 0.000 2.128 58 Y HA -0.224 4.327 4.550 0.001 0.000 0.284 58 Y C 2.454 178.042 175.900 -0.520 0.000 1.154 58 Y CA 1.828 59.536 58.100 -0.652 0.000 1.149 58 Y CB -0.675 37.514 38.460 -0.451 0.000 0.976 58 Y HN -0.101 nan 8.280 nan 0.000 0.505 59 R N 0.506 120.693 120.500 -0.521 0.000 2.081 59 R HA -0.171 4.170 4.340 0.001 0.000 0.235 59 R C 2.443 178.257 176.300 -0.809 0.000 1.131 59 R CA 1.719 57.386 56.100 -0.722 0.000 0.960 59 R CB -0.976 28.954 30.300 -0.617 0.000 0.856 59 R HN 0.618 nan 8.270 nan 0.000 0.436 60 Q N 0.326 119.760 119.800 -0.611 0.000 2.096 60 Q HA -0.161 4.179 4.340 0.001 0.000 0.204 60 Q C 2.007 177.718 176.000 -0.483 0.000 0.982 60 Q CA 1.642 57.208 55.803 -0.395 0.000 0.850 60 Q CB -0.232 28.444 28.738 -0.103 0.000 0.901 60 Q HN 0.430 nan 8.270 nan 0.000 0.422 61 L N 0.238 121.061 121.223 -0.666 0.000 2.042 61 L HA -0.212 4.128 4.340 0.001 0.000 0.210 61 L C 2.083 178.659 176.870 -0.490 0.000 1.076 61 L CA 1.236 55.715 54.840 -0.603 0.000 0.749 61 L CB -0.096 41.532 42.059 -0.719 0.000 0.893 61 L HN 0.338 nan 8.230 nan 0.000 0.432 62 L N -0.871 119.955 121.223 -0.660 0.000 2.095 62 L HA -0.151 4.190 4.340 0.001 0.000 0.204 62 L C 2.380 178.960 176.870 -0.484 0.000 1.080 62 L CA 0.750 55.145 54.840 -0.742 0.000 0.759 62 L CB -0.367 41.104 42.059 -0.980 0.000 0.914 62 L HN 0.261 nan 8.230 nan 0.000 0.439 63 L N -0.354 120.604 121.223 -0.441 0.000 2.376 63 L HA -0.076 4.265 4.340 0.001 0.000 0.219 63 L C 1.864 178.657 176.870 -0.128 0.000 1.133 63 L CA 1.245 55.922 54.840 -0.272 0.000 0.816 63 L CB -0.706 41.135 42.059 -0.364 0.000 0.933 63 L HN 0.418 nan 8.230 nan 0.000 0.449 64 T N -3.135 111.336 114.554 -0.138 0.000 3.214 64 T HA 0.497 4.848 4.350 0.001 0.000 0.264 64 T C 0.642 175.324 174.700 -0.031 0.000 1.012 64 T CA -0.158 61.904 62.100 -0.063 0.000 0.901 64 T CB 0.095 68.922 68.868 -0.068 0.000 1.070 64 T HN 0.137 nan 8.240 nan 0.000 0.561 65 A N 2.351 125.178 122.820 0.011 0.000 2.429 65 A HA 0.446 4.767 4.320 0.001 0.000 0.242 65 A C 0.505 178.111 177.584 0.038 0.000 1.088 65 A CA -0.385 51.690 52.037 0.063 0.000 0.784 65 A CB -0.261 18.863 19.000 0.207 0.000 1.038 65 A HN 0.766 nan 8.150 nan 0.000 0.501 66 D N -0.094 120.322 120.400 0.026 0.000 2.378 66 D HA 0.074 4.714 4.640 0.001 0.000 0.238 66 D C 0.032 176.337 176.300 0.008 0.000 1.180 66 D CA -0.039 53.968 54.000 0.013 0.000 0.895 66 D CB 0.312 41.117 40.800 0.009 0.000 1.192 66 D HN 0.399 nan 8.370 nan 0.000 0.438 67 D N -0.077 120.326 120.400 0.006 0.000 2.357 67 D HA -0.159 4.482 4.640 0.001 0.000 0.216 67 D C 1.641 177.938 176.300 -0.005 0.000 0.973 67 D CA 0.711 54.713 54.000 0.003 0.000 0.912 67 D CB -0.103 40.700 40.800 0.004 0.000 0.900 67 D HN 0.438 nan 8.370 nan 0.000 0.501 68 R N -0.009 120.483 120.500 -0.013 0.000 2.241 68 R HA -0.077 4.264 4.340 0.001 0.000 0.224 68 R C 2.116 178.390 176.300 -0.043 0.000 1.101 68 R CA 0.779 56.864 56.100 -0.026 0.000 0.995 68 R CB -0.001 30.280 30.300 -0.032 0.000 0.870 68 R HN 0.271 nan 8.270 nan 0.000 0.463 69 V N -2.417 117.468 119.914 -0.048 0.000 3.354 69 V HA 0.026 4.147 4.120 0.001 0.000 0.258 69 V C 1.172 177.257 176.094 -0.015 0.000 1.159 69 V CA 0.817 63.076 62.300 -0.068 0.000 1.125 69 V CB -0.217 31.545 31.823 -0.102 0.000 0.774 69 V HN 0.048 nan 8.190 nan 0.000 0.464 70 N N 2.226 120.925 118.700 -0.001 0.000 2.060 70 N HA -0.103 4.638 4.740 0.001 0.000 0.195 70 N C -0.637 174.877 175.510 0.006 0.000 1.028 70 N CA 2.593 55.648 53.050 0.009 0.000 0.861 70 N CB -1.820 36.672 38.487 0.007 0.000 1.029 70 N HN 0.464 nan 8.380 nan 0.000 0.428 71 P HA 0.096 nan 4.420 nan 0.000 0.229 71 P C 0.573 177.881 177.300 0.013 0.000 1.160 71 P CA 0.696 63.798 63.100 0.004 0.000 0.777 71 P CB 0.120 31.822 31.700 0.002 0.000 0.814 72 C N -1.480 117.832 119.300 0.020 0.000 2.504 72 C HA 0.157 4.618 4.460 0.001 0.000 0.279 72 C C 1.086 176.135 174.990 0.099 0.000 1.358 72 C CA -0.020 59.039 59.018 0.067 0.000 1.747 72 C CB -0.603 27.158 27.740 0.035 0.000 2.037 72 C HN 0.094 nan 8.230 nan 0.000 0.503 73 I N 2.061 122.663 120.570 0.053 0.000 2.312 73 I HA 0.280 4.450 4.170 0.001 0.000 0.290 73 I C 1.293 177.397 176.117 -0.021 0.000 1.008 73 I CA 0.256 61.578 61.300 0.037 0.000 1.226 73 I CB 0.400 38.453 38.000 0.087 0.000 1.371 73 I HN 0.269 nan 8.210 nan 0.000 0.468 74 G N 4.725 113.467 108.800 -0.095 0.000 2.656 74 G HA2 0.354 4.315 3.960 0.001 0.000 0.211 74 G HA3 0.354 4.315 3.960 0.001 0.000 0.211 74 G C 0.581 175.431 174.900 -0.083 0.000 1.137 74 G CA 0.296 45.332 45.100 -0.107 0.000 0.802 74 G HN 0.729 nan 8.290 nan 0.000 0.527 75 G N -1.259 107.499 108.800 -0.069 0.000 2.704 75 G HA2 0.491 4.452 3.960 0.001 0.000 0.293 75 G HA3 0.491 4.452 3.960 0.001 0.000 0.293 75 G C -2.093 172.906 174.900 0.164 0.000 1.421 75 G CA -0.379 44.766 45.100 0.075 0.000 0.870 75 G HN 0.346 nan 8.290 nan 0.000 0.492 76 V N 1.665 121.730 119.914 0.252 0.000 2.525 76 V HA 0.422 4.543 4.120 0.001 0.000 0.299 76 V C -0.163 175.969 176.094 0.062 0.000 1.034 76 V CA -0.586 61.786 62.300 0.120 0.000 0.863 76 V CB 1.538 33.368 31.823 0.011 0.000 0.999 76 V HN 0.672 nan 8.190 nan 0.000 0.423 77 I N 5.856 126.457 120.570 0.053 0.000 2.342 77 I HA 0.434 4.605 4.170 0.001 0.000 0.291 77 I C -0.393 175.670 176.117 -0.090 0.000 1.010 77 I CA -0.125 61.137 61.300 -0.063 0.000 1.308 77 I CB 0.931 38.953 38.000 0.037 0.000 1.400 77 I HN 0.353 nan 8.210 nan 0.000 0.488 78 L N 5.538 126.669 121.223 -0.154 0.000 2.319 78 L HA 0.522 4.863 4.340 0.001 0.000 0.267 78 L C -0.479 176.369 176.870 -0.037 0.000 1.011 78 L CA -0.802 53.976 54.840 -0.104 0.000 0.818 78 L CB 2.078 44.039 42.059 -0.163 0.000 1.316 78 L HN 0.391 nan 8.230 nan 0.000 0.432 79 F N -0.154 119.737 119.950 -0.099 0.000 2.370 79 F HA 0.234 4.761 4.527 0.001 0.000 0.324 79 F C 1.453 177.252 175.800 -0.002 0.000 1.116 79 F CA -0.070 57.909 58.000 -0.035 0.000 1.123 79 F CB 0.831 39.837 39.000 0.011 0.000 1.238 79 F HN 0.553 nan 8.300 nan 0.000 0.536 80 H N 1.784 120.276 119.070 -0.963 0.000 2.292 80 H HA -0.251 4.306 4.556 0.001 0.000 0.292 80 H C 2.157 177.355 175.328 -0.217 0.000 1.100 80 H CA 2.701 58.417 56.048 -0.553 0.000 1.238 80 H CB -0.139 29.286 29.762 -0.561 0.000 1.355 80 H HN 0.826 nan 8.280 nan 0.000 0.484 81 E N -0.916 119.195 120.200 -0.147 0.000 2.070 81 E HA -0.210 4.140 4.350 0.001 0.000 0.197 81 E C 1.955 178.651 176.600 0.159 0.000 1.004 81 E CA 2.090 58.595 56.400 0.175 0.000 0.805 81 E CB -0.161 29.761 29.700 0.369 0.000 0.744 81 E HN 0.607 nan 8.360 nan 0.000 0.451 82 T N 1.394 116.045 114.554 0.161 0.000 2.881 82 T HA -0.144 4.207 4.350 0.001 0.000 0.270 82 T C 1.740 176.490 174.700 0.084 0.000 1.068 82 T CA 0.960 63.162 62.100 0.169 0.000 1.131 82 T CB -0.231 68.686 68.868 0.082 0.000 0.871 82 T HN 0.136 nan 8.240 nan 0.000 0.479 83 L N 0.238 121.364 121.223 -0.161 0.000 2.191 83 L HA -0.021 4.320 4.340 0.001 0.000 0.212 83 L C 0.978 177.512 176.870 -0.561 0.000 1.103 83 L CA 1.603 56.190 54.840 -0.421 0.000 0.769 83 L CB -0.446 41.181 42.059 -0.720 0.000 0.908 83 L HN 0.292 nan 8.230 nan 0.000 0.438 84 Y N -1.091 119.164 120.300 -0.076 0.000 2.607 84 Y HA 0.349 4.900 4.550 0.001 0.000 0.266 84 Y C 0.705 176.572 175.900 -0.055 0.000 1.178 84 Y CA -0.644 57.412 58.100 -0.073 0.000 1.226 84 Y CB -0.168 38.228 38.460 -0.107 0.000 1.144 84 Y HN 0.226 nan 8.280 nan 0.000 0.528 85 Q N 0.550 120.378 119.800 0.047 0.000 2.193 85 Q HA 0.501 4.842 4.340 0.001 0.000 0.246 85 Q C -0.559 175.106 176.000 -0.558 0.000 0.959 85 Q CA -0.850 54.895 55.803 -0.096 0.000 0.904 85 Q CB 1.922 30.742 28.738 0.136 0.000 1.238 85 Q HN 0.156 nan 8.270 nan 0.000 0.469 86 K N -0.034 119.962 120.400 -0.673 0.000 2.340 86 K HA 0.670 4.990 4.320 0.001 0.000 0.244 86 K C -0.943 175.130 176.600 -0.879 0.000 0.973 86 K CA -0.699 55.127 56.287 -0.768 0.000 0.828 86 K CB 1.899 34.202 32.500 -0.328 0.000 1.226 86 K HN 0.638 nan 8.250 nan 0.000 0.437 87 A N 0.655 123.088 122.820 -0.644 0.000 2.280 87 A HA 0.095 4.416 4.320 0.001 0.000 0.268 87 A C 0.361 177.883 177.584 -0.105 0.000 1.111 87 A CA -0.141 51.761 52.037 -0.225 0.000 0.814 87 A CB 0.038 19.026 19.000 -0.020 0.000 1.093 87 A HN 0.825 nan 8.150 nan 0.000 0.498 88 D N -0.014 120.382 120.400 -0.006 0.000 2.263 88 D HA -0.124 4.516 4.640 0.001 0.000 0.208 88 D C 0.631 176.932 176.300 0.001 0.000 0.971 88 D CA 1.702 55.715 54.000 0.021 0.000 0.867 88 D CB -0.141 40.700 40.800 0.067 0.000 0.929 88 D HN 0.693 nan 8.370 nan 0.000 0.492 89 D N -1.380 119.012 120.400 -0.013 0.000 2.325 89 D HA 0.168 4.809 4.640 0.001 0.000 0.225 89 D C 1.521 177.802 176.300 -0.031 0.000 1.096 89 D CA 0.497 54.489 54.000 -0.013 0.000 0.844 89 D CB -0.016 40.781 40.800 -0.005 0.000 0.925 89 D HN 0.144 nan 8.370 nan 0.000 0.513 90 G N 0.440 109.207 108.800 -0.056 0.000 2.234 90 G HA2 -0.350 3.611 3.960 0.001 0.000 0.260 90 G HA3 -0.350 3.611 3.960 0.001 0.000 0.260 90 G C 0.350 175.196 174.900 -0.090 0.000 0.987 90 G CA -0.102 44.957 45.100 -0.068 0.000 0.625 90 G HN 0.453 nan 8.290 nan 0.000 0.532 91 R N 1.390 121.837 120.500 -0.090 0.000 2.401 91 R HA 0.354 4.695 4.340 0.001 0.000 0.299 91 R C -2.429 173.778 176.300 -0.156 0.000 1.064 91 R CA -1.447 54.602 56.100 -0.085 0.000 1.000 91 R CB 0.441 30.716 30.300 -0.042 0.000 0.973 91 R HN 0.159 nan 8.270 nan 0.000 0.438 92 P HA -0.061 nan 4.420 nan 0.000 0.268 92 P C 0.184 177.426 177.300 -0.097 0.000 1.204 92 P CA 0.088 63.089 63.100 -0.165 0.000 0.768 92 P CB 0.340 31.991 31.700 -0.082 0.000 0.842 93 F N 4.008 123.914 119.950 -0.074 0.000 2.154 93 F HA -0.136 4.391 4.527 0.001 0.000 0.301 93 F C -0.502 175.241 175.800 -0.096 0.000 1.087 93 F CA 1.770 59.715 58.000 -0.091 0.000 1.274 93 F CB -2.662 36.273 39.000 -0.108 0.000 1.009 93 F HN 0.443 nan 8.300 nan 0.000 0.485 94 P HA -0.210 nan 4.420 nan 0.000 0.216 94 P C 1.696 179.002 177.300 0.009 0.000 1.150 94 P CA 1.658 64.754 63.100 -0.006 0.000 0.837 94 P CB -0.160 31.499 31.700 -0.068 0.000 0.786 95 Q N -0.235 119.571 119.800 0.010 0.000 2.119 95 Q HA -0.117 4.223 4.340 0.001 0.000 0.201 95 Q C 1.856 177.871 176.000 0.025 0.000 0.972 95 Q CA 1.394 57.203 55.803 0.009 0.000 0.847 95 Q CB -0.414 28.322 28.738 -0.003 0.000 0.903 95 Q HN 0.017 nan 8.270 nan 0.000 0.433 96 V N 1.051 120.995 119.914 0.051 0.000 2.295 96 V HA -0.302 3.819 4.120 0.001 0.000 0.246 96 V C 2.292 178.409 176.094 0.039 0.000 1.049 96 V CA 1.826 64.162 62.300 0.060 0.000 1.024 96 V CB -0.524 31.376 31.823 0.129 0.000 0.648 96 V HN 0.399 nan 8.190 nan 0.000 0.447 97 I N -0.376 120.215 120.570 0.035 0.000 2.163 97 I HA -0.290 3.880 4.170 0.001 0.000 0.243 97 I C 2.575 178.705 176.117 0.022 0.000 1.085 97 I CA 1.791 63.101 61.300 0.017 0.000 1.347 97 I CB -0.458 37.544 38.000 0.003 0.000 1.044 97 I HN 0.270 nan 8.210 nan 0.000 0.408 98 K N 0.682 121.094 120.400 0.021 0.000 2.057 98 K HA -0.158 4.162 4.320 0.001 0.000 0.207 98 K C 2.232 178.843 176.600 0.019 0.000 1.049 98 K CA 1.850 58.149 56.287 0.021 0.000 0.931 98 K CB -0.288 32.222 32.500 0.017 0.000 0.714 98 K HN 0.408 nan 8.250 nan 0.000 0.440 99 S N 1.218 116.929 115.700 0.018 0.000 2.442 99 S HA -0.119 4.352 4.470 0.001 0.000 0.236 99 S C 1.425 176.034 174.600 0.015 0.000 1.007 99 S CA 1.036 59.245 58.200 0.015 0.000 0.965 99 S CB -0.113 63.096 63.200 0.015 0.000 0.773 99 S HN 0.220 nan 8.310 nan 0.000 0.504 100 K N 0.717 121.127 120.400 0.018 0.000 2.410 100 K HA 0.333 4.653 4.320 0.001 0.000 0.200 100 K C 0.977 177.587 176.600 0.017 0.000 1.023 100 K CA 0.284 56.582 56.287 0.017 0.000 1.149 100 K CB 0.077 32.590 32.500 0.021 0.000 0.859 100 K HN 0.495 nan 8.250 nan 0.000 0.514 101 G N 1.104 109.914 108.800 0.016 0.000 2.147 101 G HA2 -0.232 3.728 3.960 0.001 0.000 0.244 101 G HA3 -0.232 3.728 3.960 0.001 0.000 0.244 101 G C 0.219 175.129 174.900 0.016 0.000 1.005 101 G CA -0.083 45.025 45.100 0.014 0.000 0.713 101 G HN 0.477 nan 8.290 nan 0.000 0.515 102 G N -1.338 107.477 108.800 0.025 0.000 2.417 102 G HA2 0.724 4.684 3.960 0.001 0.000 0.334 102 G HA3 0.724 4.684 3.960 0.001 0.000 0.334 102 G C -0.240 174.695 174.900 0.059 0.000 1.150 102 G CA -0.213 44.908 45.100 0.036 0.000 0.923 102 G HN 0.866 nan 8.290 nan 0.000 0.485 103 V N 0.817 120.790 119.914 0.099 0.000 2.539 103 V HA 0.318 4.438 4.120 0.001 0.000 0.292 103 V C 0.225 176.488 176.094 0.281 0.000 1.045 103 V CA -0.650 61.757 62.300 0.179 0.000 0.945 103 V CB 1.599 33.536 31.823 0.190 0.000 0.993 103 V HN 0.481 nan 8.190 nan 0.000 0.464 104 V N 3.786 123.784 119.914 0.140 0.000 2.432 104 V HA 0.670 4.790 4.120 0.001 0.000 0.275 104 V C 0.788 176.621 176.094 -0.434 0.000 1.043 104 V CA 0.040 62.304 62.300 -0.060 0.000 0.925 104 V CB 1.145 32.907 31.823 -0.101 0.000 0.985 104 V HN 1.016 nan 8.190 nan 0.000 0.466 105 G N 3.657 111.920 108.800 -0.895 0.000 2.473 105 G HA2 0.745 4.705 3.960 0.001 0.000 0.321 105 G HA3 0.745 4.705 3.960 0.001 0.000 0.321 105 G C -1.527 172.915 174.900 -0.764 0.000 1.200 105 G CA -0.557 43.526 45.100 -1.694 0.000 0.963 105 G HN 0.608 nan 8.290 nan 0.000 0.483 106 I N -0.259 119.946 120.570 -0.609 0.000 2.569 106 I HA 0.445 4.616 4.170 0.001 0.000 0.290 106 I C -0.199 175.760 176.117 -0.263 0.000 1.088 106 I CA -1.124 59.901 61.300 -0.459 0.000 1.047 106 I CB 2.091 39.663 38.000 -0.713 0.000 1.237 106 I HN 0.407 nan 8.210 nan 0.000 0.421 107 K N 6.162 126.465 120.400 -0.161 0.000 2.339 107 K HA 0.345 4.665 4.320 0.001 0.000 0.286 107 K C 0.298 176.888 176.600 -0.018 0.000 1.050 107 K CA 0.113 56.380 56.287 -0.033 0.000 0.956 107 K CB 0.847 33.382 32.500 0.057 0.000 0.990 107 K HN 0.633 nan 8.250 nan 0.000 0.475 108 V N 0.000 119.952 119.914 0.063 0.000 3.556 108 V HA 0.096 4.217 4.120 0.001 0.000 0.287 108 V C 0.075 176.208 176.094 0.065 0.000 1.422 108 V CA -0.044 62.354 62.300 0.163 0.000 1.038 108 V CB -0.431 31.602 31.823 0.350 0.000 0.850 108 V HN 0.824 nan 8.190 nan 0.000 0.437 109 D N 0.807 121.080 120.400 -0.211 0.000 2.344 109 D HA 0.237 4.878 4.640 0.001 0.000 0.244 109 D C 0.238 176.301 176.300 -0.395 0.000 1.134 109 D CA -0.303 53.253 54.000 -0.739 0.000 0.930 109 D CB 0.855 40.815 40.800 -1.399 0.000 1.175 109 D HN 0.244 nan 8.370 nan 0.000 0.437 110 K N 0.683 120.838 120.400 -0.409 0.000 2.699 110 K HA 0.441 4.761 4.320 0.001 0.000 0.210 110 K C 0.194 176.679 176.600 -0.190 0.000 1.076 110 K CA -0.296 55.875 56.287 -0.192 0.000 1.109 110 K CB 0.545 32.982 32.500 -0.105 0.000 0.862 110 K HN 0.735 nan 8.250 nan 0.000 0.470 111 G N 0.694 109.334 108.800 -0.267 0.000 2.756 111 G HA2 -0.228 3.732 3.960 0.001 0.000 0.678 111 G HA3 -0.228 3.732 3.960 0.001 0.000 0.678 111 G C -0.313 174.475 174.900 -0.188 0.000 1.349 111 G CA -0.569 44.412 45.100 -0.198 0.000 0.847 111 G HN 0.211 nan 8.290 nan 0.000 0.548 112 V N -1.787 118.052 119.914 -0.125 0.000 2.904 112 V HA 0.890 5.011 4.120 0.001 0.000 0.305 112 V C 0.977 177.041 176.094 -0.049 0.000 1.067 112 V CA 0.084 62.335 62.300 -0.082 0.000 1.044 112 V CB 1.179 32.968 31.823 -0.056 0.000 1.050 112 V HN 2.276 nan 8.190 nan 0.000 0.475 113 V N -0.389 119.510 119.914 -0.025 0.000 2.925 113 V HA 0.747 4.868 4.120 0.001 0.000 0.311 113 V C -2.761 173.333 176.094 0.001 0.000 1.104 113 V CA -2.240 60.054 62.300 -0.010 0.000 0.954 113 V CB 1.853 33.675 31.823 -0.003 0.000 1.022 113 V HN 0.888 nan 8.190 nan 0.000 0.427 114 P HA 0.307 nan 4.420 nan 0.000 0.271 114 P C -0.766 176.542 177.300 0.014 0.000 1.216 114 P CA -0.078 63.028 63.100 0.009 0.000 0.776 114 P CB 1.122 32.826 31.700 0.007 0.000 0.881 115 L N 2.696 123.929 121.223 0.017 0.000 2.255 115 L HA 0.381 4.721 4.340 0.001 0.000 0.289 115 L C 1.029 177.909 176.870 0.017 0.000 1.046 115 L CA -0.828 54.024 54.840 0.019 0.000 0.816 115 L CB 0.870 42.942 42.059 0.022 0.000 1.197 115 L HN 0.426 nan 8.230 nan 0.000 0.427 116 A N 2.687 125.516 122.820 0.016 0.000 2.531 116 A HA 0.436 4.757 4.320 0.001 0.000 0.236 116 A C 1.265 178.857 177.584 0.013 0.000 1.062 116 A CA 0.678 52.723 52.037 0.014 0.000 0.760 116 A CB 0.052 19.059 19.000 0.012 0.000 0.995 116 A HN 1.127 nan 8.150 nan 0.000 0.501 117 G N 1.103 109.910 108.800 0.012 0.000 2.143 117 G HA2 -0.102 3.859 3.960 0.001 0.000 0.249 117 G HA3 -0.102 3.859 3.960 0.001 0.000 0.249 117 G C 0.419 175.326 174.900 0.012 0.000 0.981 117 G CA 1.193 46.299 45.100 0.010 0.000 0.665 117 G HN 2.259 nan 8.290 nan 0.000 0.528 118 T N -2.776 111.789 114.554 0.018 0.000 2.910 118 T HA 0.612 4.963 4.350 0.001 0.000 0.287 118 T C -0.065 174.655 174.700 0.033 0.000 1.050 118 T CA -0.227 61.888 62.100 0.025 0.000 1.011 118 T CB 1.927 70.811 68.868 0.027 0.000 1.195 118 T HN 0.271 nan 8.240 nan 0.000 0.540 119 N N 0.225 118.954 118.700 0.048 0.000 3.188 119 N HA 0.373 5.114 4.740 0.001 0.000 0.279 119 N C 1.222 176.757 175.510 0.041 0.000 1.213 119 N CA 0.710 53.793 53.050 0.056 0.000 1.138 119 N CB -0.987 37.556 38.487 0.093 0.000 1.417 119 N HN 1.218 nan 8.380 nan 0.000 0.526 120 G N 1.027 109.845 108.800 0.031 0.000 2.198 120 G HA2 -0.276 3.685 3.960 0.001 0.000 0.260 120 G HA3 -0.276 3.685 3.960 0.001 0.000 0.260 120 G C -0.152 174.761 174.900 0.021 0.000 1.025 120 G CA 0.190 45.304 45.100 0.024 0.000 0.769 120 G HN 0.584 nan 8.290 nan 0.000 0.507 121 E N 0.032 120.246 120.200 0.023 0.000 2.283 121 E HA 0.634 4.985 4.350 0.001 0.000 0.267 121 E C 0.733 177.343 176.600 0.018 0.000 1.045 121 E CA 0.162 56.575 56.400 0.021 0.000 0.884 121 E CB 1.103 30.818 29.700 0.025 0.000 1.106 121 E HN 0.456 nan 8.360 nan 0.000 0.408 122 T N -1.890 112.674 114.554 0.017 0.000 2.838 122 T HA 0.572 4.923 4.350 0.001 0.000 0.292 122 T C -0.246 174.468 174.700 0.024 0.000 1.113 122 T CA -0.768 61.340 62.100 0.015 0.000 1.008 122 T CB 1.984 70.855 68.868 0.004 0.000 1.259 122 T HN 0.387 nan 8.240 nan 0.000 0.520 123 T N -0.673 113.898 114.554 0.028 0.000 2.831 123 T HA 0.711 5.062 4.350 0.001 0.000 0.287 123 T C -1.176 173.552 174.700 0.046 0.000 1.070 123 T CA -0.441 61.691 62.100 0.053 0.000 1.010 123 T CB 1.695 70.601 68.868 0.064 0.000 1.264 123 T HN 0.873 nan 8.240 nan 0.000 0.532 124 T N 2.074 116.689 114.554 0.101 0.000 2.863 124 T HA 0.576 4.927 4.350 0.001 0.000 0.285 124 T C -0.760 173.995 174.700 0.091 0.000 1.009 124 T CA -0.735 61.371 62.100 0.011 0.000 0.989 124 T CB 1.565 70.376 68.868 -0.096 0.000 1.004 124 T HN 0.720 nan 8.240 nan 0.000 0.455 125 Q N 0.663 120.412 119.800 -0.084 0.000 2.240 125 Q HA 0.788 5.128 4.340 0.001 0.000 0.260 125 Q C 0.481 176.387 176.000 -0.157 0.000 1.018 125 Q CA -1.080 54.730 55.803 0.012 0.000 0.898 125 Q CB 1.567 30.308 28.738 0.004 0.000 1.301 125 Q HN 0.859 nan 8.270 nan 0.000 0.469 126 G N -0.199 108.671 108.800 0.116 0.000 2.870 126 G HA2 -0.142 3.819 3.960 0.001 0.000 0.216 126 G HA3 -0.142 3.819 3.960 0.001 0.000 0.216 126 G C 0.407 175.553 174.900 0.411 0.000 0.973 126 G CA -0.034 45.145 45.100 0.131 0.000 0.807 126 G HN 0.493 nan 8.290 nan 0.000 0.573 127 L N 0.760 122.235 121.223 0.419 0.000 2.156 127 L HA 0.152 4.493 4.340 0.001 0.000 0.208 127 L C 0.556 177.528 176.870 0.170 0.000 1.095 127 L CA 0.465 55.472 54.840 0.278 0.000 0.770 127 L CB -0.376 41.793 42.059 0.182 0.000 0.914 127 L HN 0.063 nan 8.230 nan 0.000 0.439 128 D N 1.377 121.857 120.400 0.134 0.000 2.472 128 D HA 0.162 4.802 4.640 0.001 0.000 0.248 128 D C 1.250 177.596 176.300 0.075 0.000 1.174 128 D CA 1.190 55.242 54.000 0.086 0.000 0.883 128 D CB 0.588 41.426 40.800 0.064 0.000 1.149 128 D HN 0.317 nan 8.370 nan 0.000 0.488 129 G N 2.097 110.931 108.800 0.057 0.000 2.203 129 G HA2 -0.342 3.618 3.960 0.001 0.000 0.263 129 G HA3 -0.342 3.618 3.960 0.001 0.000 0.263 129 G C 0.982 175.915 174.900 0.056 0.000 1.012 129 G CA 0.543 45.668 45.100 0.041 0.000 0.749 129 G HN 0.510 nan 8.290 nan 0.000 0.512 130 L N 0.866 122.147 121.223 0.096 0.000 2.083 130 L HA 0.121 4.462 4.340 0.001 0.000 0.209 130 L C 2.720 179.648 176.870 0.098 0.000 1.083 130 L CA 2.987 57.908 54.840 0.136 0.000 0.752 130 L CB -0.791 41.387 42.059 0.199 0.000 0.899 130 L HN 0.359 nan 8.230 nan 0.000 0.433 131 S N -0.783 114.956 115.700 0.065 0.000 2.359 131 S HA -0.216 4.255 4.470 0.001 0.000 0.224 131 S C 1.857 176.471 174.600 0.025 0.000 1.035 131 S CA 1.599 59.825 58.200 0.044 0.000 1.018 131 S CB -0.193 63.025 63.200 0.031 0.000 0.876 131 S HN 0.586 nan 8.310 nan 0.000 0.448 132 E N 0.900 121.104 120.200 0.007 0.000 2.072 132 E HA -0.010 4.340 4.350 0.001 0.000 0.191 132 E C 2.350 178.912 176.600 -0.064 0.000 0.985 132 E CA 0.961 57.348 56.400 -0.021 0.000 0.801 132 E CB -0.186 29.499 29.700 -0.026 0.000 0.750 132 E HN 0.460 nan 8.360 nan 0.000 0.452 133 R N -0.327 120.127 120.500 -0.076 0.000 2.081 133 R HA -0.079 4.262 4.340 0.001 0.000 0.235 133 R C 2.379 178.550 176.300 -0.214 0.000 1.131 133 R CA 1.372 57.335 56.100 -0.228 0.000 0.960 133 R CB -0.643 29.586 30.300 -0.119 0.000 0.856 133 R HN 0.248 nan 8.270 nan 0.000 0.436 134 C N 0.115 119.440 119.300 0.042 0.000 2.432 134 C HA -0.071 4.390 4.460 0.001 0.000 0.277 134 C C 2.958 178.004 174.990 0.093 0.000 1.249 134 C CA 0.827 59.938 59.018 0.156 0.000 1.725 134 C CB -0.939 26.884 27.740 0.139 0.000 2.028 134 C HN 0.609 nan 8.230 nan 0.000 0.477 135 A N -0.191 122.649 122.820 0.034 0.000 1.908 135 A HA -0.270 4.051 4.320 0.001 0.000 0.218 135 A C 2.051 179.646 177.584 0.019 0.000 1.181 135 A CA 2.292 54.345 52.037 0.026 0.000 0.627 135 A CB -0.660 18.345 19.000 0.008 0.000 0.818 135 A HN 0.615 nan 8.150 nan 0.000 0.445 136 Q N -1.395 118.384 119.800 -0.035 0.000 2.083 136 Q HA -0.134 4.207 4.340 0.001 0.000 0.198 136 Q C 1.718 177.750 176.000 0.052 0.000 0.969 136 Q CA 1.813 57.593 55.803 -0.038 0.000 0.838 136 Q CB -0.536 28.120 28.738 -0.136 0.000 0.900 136 Q HN 0.677 nan 8.270 nan 0.000 0.436 137 Y N 0.342 120.686 120.300 0.073 0.000 2.224 137 Y HA -0.121 4.429 4.550 0.001 0.000 0.289 137 Y C 2.172 178.073 175.900 0.001 0.000 1.146 137 Y CA 1.438 59.559 58.100 0.035 0.000 1.182 137 Y CB -0.561 37.912 38.460 0.021 0.000 0.983 137 Y HN 0.122 nan 8.280 nan 0.000 0.524 138 K N 1.016 121.521 120.400 0.174 0.000 2.032 138 K HA -0.169 4.152 4.320 0.001 0.000 0.209 138 K C 1.813 178.457 176.600 0.073 0.000 1.048 138 K CA 1.745 58.091 56.287 0.099 0.000 0.927 138 K CB -0.213 32.335 32.500 0.079 0.000 0.712 138 K HN 0.162 nan 8.250 nan 0.000 0.441 139 K N 0.184 120.627 120.400 0.071 0.000 2.147 139 K HA -0.108 4.212 4.320 0.001 0.000 0.205 139 K C 0.693 177.329 176.600 0.060 0.000 1.049 139 K CA 1.396 57.716 56.287 0.056 0.000 0.936 139 K CB -0.046 32.483 32.500 0.049 0.000 0.722 139 K HN 0.235 nan 8.250 nan 0.000 0.446 140 D N -0.662 119.788 120.400 0.083 0.000 2.325 140 D HA 0.068 4.708 4.640 0.001 0.000 0.234 140 D C 0.945 177.236 176.300 -0.015 0.000 1.122 140 D CA 0.555 54.589 54.000 0.058 0.000 0.850 140 D CB 0.803 41.671 40.800 0.114 0.000 0.921 140 D HN 0.423 nan 8.370 nan 0.000 0.513 141 G N 0.132 108.932 108.800 -0.000 0.000 2.218 141 G HA2 -0.170 3.791 3.960 0.001 0.000 0.216 141 G HA3 -0.170 3.791 3.960 0.001 0.000 0.216 141 G C 0.533 175.411 174.900 -0.035 0.000 0.994 141 G CA -0.048 45.039 45.100 -0.022 0.000 0.637 141 G HN 0.567 nan 8.290 nan 0.000 0.505 142 A N 0.258 123.051 122.820 -0.045 0.000 2.363 142 A HA 0.642 4.962 4.320 0.001 0.000 0.270 142 A C 0.694 178.272 177.584 -0.009 0.000 1.121 142 A CA 0.551 52.535 52.037 -0.088 0.000 0.800 142 A CB 0.496 19.402 19.000 -0.157 0.000 1.052 142 A HN 0.130 nan 8.150 nan 0.000 0.493 143 D N 0.313 120.725 120.400 0.021 0.000 2.479 143 D HA 0.214 4.854 4.640 0.001 0.000 0.216 143 D C -0.397 176.042 176.300 0.231 0.000 1.110 143 D CA 0.806 54.883 54.000 0.128 0.000 0.841 143 D CB 0.424 41.321 40.800 0.162 0.000 1.040 143 D HN 0.548 nan 8.370 nan 0.000 0.505 144 F N 0.061 120.016 119.950 0.009 0.000 2.643 144 F HA 0.800 5.327 4.527 0.001 0.000 0.314 144 F C -1.404 174.418 175.800 0.038 0.000 1.096 144 F CA -1.630 56.381 58.000 0.018 0.000 0.953 144 F CB 1.164 40.165 39.000 0.003 0.000 1.345 144 F HN -0.194 nan 8.300 nan 0.000 0.468 145 A N 1.619 124.561 122.820 0.204 0.000 2.479 145 A HA 0.805 5.125 4.320 0.001 0.000 0.296 145 A C -1.579 176.201 177.584 0.326 0.000 1.121 145 A CA -0.909 51.222 52.037 0.158 0.000 0.743 145 A CB 2.029 21.205 19.000 0.294 0.000 1.323 145 A HN 0.823 nan 8.150 nan 0.000 0.415 146 K N 1.129 121.669 120.400 0.233 0.000 2.397 146 K HA 0.401 4.722 4.320 0.001 0.000 0.253 146 K C -2.206 174.458 176.600 0.108 0.000 0.932 146 K CA -0.335 56.074 56.287 0.202 0.000 0.795 146 K CB 1.681 34.247 32.500 0.110 0.000 1.159 146 K HN 0.799 nan 8.250 nan 0.000 0.424 147 W N 6.353 127.494 121.300 -0.265 0.000 2.968 147 W HA 0.358 5.019 4.660 0.001 0.000 0.337 147 W C -1.585 174.760 176.519 -0.291 0.000 1.060 147 W CA -0.579 56.457 57.345 -0.514 0.000 1.240 147 W CB 1.188 29.758 29.460 -1.483 0.000 1.370 147 W HN 0.711 nan 8.180 nan 0.000 0.459 148 R N 5.202 125.584 120.500 -0.197 0.000 2.338 148 R HA 0.635 4.975 4.340 0.001 0.000 0.317 148 R C -1.209 175.058 176.300 -0.055 0.000 0.968 148 R CA -0.038 56.026 56.100 -0.059 0.000 0.849 148 R CB 1.010 31.263 30.300 -0.078 0.000 1.128 148 R HN 0.443 nan 8.270 nan 0.000 0.448 149 C N 3.871 123.218 119.300 0.079 0.000 2.435 149 C HA 0.639 5.100 4.460 0.001 0.000 0.333 149 C C -0.562 174.448 174.990 0.034 0.000 1.202 149 C CA -0.540 58.527 59.018 0.081 0.000 1.830 149 C CB 1.571 29.392 27.740 0.134 0.000 2.326 149 C HN 0.563 nan 8.230 nan 0.000 0.507 150 V N 4.453 124.378 119.914 0.020 0.000 2.531 150 V HA 0.561 4.681 4.120 0.001 0.000 0.301 150 V C -0.446 175.656 176.094 0.014 0.000 1.034 150 V CA -0.315 61.993 62.300 0.013 0.000 0.865 150 V CB 1.390 33.214 31.823 0.002 0.000 0.995 150 V HN 0.693 nan 8.190 nan 0.000 0.424 151 L N 3.822 125.051 121.223 0.011 0.000 2.341 151 L HA 0.722 5.063 4.340 0.001 0.000 0.267 151 L C -0.393 176.478 176.870 0.001 0.000 1.009 151 L CA -0.700 54.144 54.840 0.006 0.000 0.819 151 L CB 2.388 44.447 42.059 0.001 0.000 1.323 151 L HN 0.564 nan 8.230 nan 0.000 0.425 152 K N 1.932 122.331 120.400 -0.003 0.000 2.422 152 K HA 0.588 4.908 4.320 0.001 0.000 0.251 152 K C -1.335 175.245 176.600 -0.034 0.000 0.933 152 K CA -0.618 55.664 56.287 -0.008 0.000 0.798 152 K CB 1.990 34.495 32.500 0.009 0.000 1.238 152 K HN 0.499 nan 8.250 nan 0.000 0.428 153 I N 3.277 123.800 120.570 -0.079 0.000 2.325 153 I HA 0.365 4.536 4.170 0.001 0.000 0.291 153 I C 0.584 176.658 176.117 -0.073 0.000 1.019 153 I CA -0.096 61.115 61.300 -0.148 0.000 1.302 153 I CB 1.363 39.089 38.000 -0.457 0.000 1.401 153 I HN 0.817 nan 8.210 nan 0.000 0.485 154 G N 4.248 113.016 108.800 -0.052 0.000 2.782 154 G HA2 0.233 4.194 3.960 0.001 0.000 0.304 154 G HA3 0.233 4.194 3.960 0.001 0.000 0.304 154 G C 0.156 175.007 174.900 -0.081 0.000 1.315 154 G CA -0.207 44.867 45.100 -0.044 0.000 0.791 154 G HN 0.401 nan 8.290 nan 0.000 0.519 155 E N -0.157 119.938 120.200 -0.176 0.000 2.106 155 E HA -0.065 4.286 4.350 0.001 0.000 0.192 155 E C 1.033 177.462 176.600 -0.285 0.000 0.984 155 E CA 1.135 57.350 56.400 -0.308 0.000 0.806 155 E CB 0.015 29.383 29.700 -0.553 0.000 0.750 155 E HN 0.493 nan 8.360 nan 0.000 0.458 156 H N -0.873 118.205 119.070 0.014 0.000 2.785 156 H HA 0.220 4.776 4.556 0.001 0.000 0.268 156 H C 0.170 175.506 175.328 0.014 0.000 1.153 156 H CA 0.198 56.255 56.048 0.015 0.000 1.111 156 H CB 0.443 30.213 29.762 0.014 0.000 1.633 156 H HN 0.027 nan 8.280 nan 0.000 0.576 157 T N -1.770 112.830 114.554 0.078 0.000 2.906 157 T HA 0.498 4.849 4.350 0.001 0.000 0.295 157 T C -3.191 171.520 174.700 0.018 0.000 1.061 157 T CA -2.396 59.733 62.100 0.049 0.000 1.000 157 T CB 3.076 71.965 68.868 0.034 0.000 1.103 157 T HN -0.249 nan 8.240 nan 0.000 0.486 158 P HA 0.274 nan 4.420 nan 0.000 0.276 158 P C 0.004 177.325 177.300 0.036 0.000 1.230 158 P CA -0.314 62.799 63.100 0.021 0.000 0.776 158 P CB 0.562 32.266 31.700 0.006 0.000 0.888 159 S N 1.921 117.644 115.700 0.039 0.000 2.632 159 S HA 0.450 4.921 4.470 0.001 0.000 0.267 159 S C 1.485 176.102 174.600 0.028 0.000 1.276 159 S CA -0.050 58.175 58.200 0.040 0.000 0.998 159 S CB 0.745 63.968 63.200 0.039 0.000 0.953 159 S HN 0.432 nan 8.310 nan 0.000 0.547 160 A N 0.851 123.687 122.820 0.027 0.000 1.917 160 A HA -0.084 4.236 4.320 0.001 0.000 0.219 160 A C 2.043 179.636 177.584 0.016 0.000 1.182 160 A CA 1.795 53.843 52.037 0.020 0.000 0.633 160 A CB -1.121 17.890 19.000 0.019 0.000 0.819 160 A HN 0.961 nan 8.150 nan 0.000 0.448 161 L N -0.261 120.973 121.223 0.018 0.000 1.994 161 L HA -0.057 4.283 4.340 0.001 0.000 0.208 161 L C 2.685 179.566 176.870 0.018 0.000 1.071 161 L CA 2.398 57.248 54.840 0.017 0.000 0.745 161 L CB -0.979 41.091 42.059 0.018 0.000 0.892 161 L HN 0.342 nan 8.230 nan 0.000 0.431 162 A N -0.113 122.719 122.820 0.020 0.000 1.883 162 A HA -0.219 4.102 4.320 0.001 0.000 0.217 162 A C 2.289 179.882 177.584 0.015 0.000 1.186 162 A CA 2.328 54.377 52.037 0.020 0.000 0.624 162 A CB -0.978 18.034 19.000 0.021 0.000 0.822 162 A HN 0.559 nan 8.150 nan 0.000 0.444 163 I N -1.062 119.514 120.570 0.010 0.000 2.142 163 I HA -0.274 3.897 4.170 0.001 0.000 0.240 163 I C 2.789 178.904 176.117 -0.003 0.000 1.078 163 I CA 1.711 63.011 61.300 -0.000 0.000 1.343 163 I CB -0.392 37.605 38.000 -0.004 0.000 1.046 163 I HN 0.414 nan 8.210 nan 0.000 0.405 164 M N 1.000 120.602 119.600 0.003 0.000 2.065 164 M HA -0.252 4.228 4.480 0.001 0.000 0.259 164 M C 2.248 178.552 176.300 0.006 0.000 1.069 164 M CA 2.183 57.485 55.300 0.004 0.000 1.110 164 M CB -0.725 31.881 32.600 0.011 0.000 1.328 164 M HN 0.164 nan 8.290 nan 0.000 0.405 165 E N 0.872 121.081 120.200 0.014 0.000 2.051 165 E HA -0.183 4.168 4.350 0.001 0.000 0.192 165 E C 1.637 178.248 176.600 0.019 0.000 0.991 165 E CA 2.001 58.414 56.400 0.021 0.000 0.799 165 E CB -0.569 29.149 29.700 0.029 0.000 0.748 165 E HN 0.571 nan 8.360 nan 0.000 0.449 166 N N -0.032 118.680 118.700 0.020 0.000 2.188 166 N HA -0.112 4.629 4.740 0.001 0.000 0.184 166 N C 1.630 177.131 175.510 -0.016 0.000 1.018 166 N CA 1.352 54.419 53.050 0.028 0.000 0.858 166 N CB -0.234 38.273 38.487 0.033 0.000 0.989 166 N HN 0.324 nan 8.380 nan 0.000 0.426 167 A N 1.145 123.941 122.820 -0.039 0.000 1.930 167 A HA -0.135 4.185 4.320 0.001 0.000 0.217 167 A C 2.116 179.626 177.584 -0.123 0.000 1.175 167 A CA 1.424 53.410 52.037 -0.085 0.000 0.627 167 A CB -0.627 18.330 19.000 -0.071 0.000 0.815 167 A HN 0.290 nan 8.150 nan 0.000 0.443 168 N N -0.406 118.244 118.700 -0.083 0.000 2.142 168 N HA -0.119 4.621 4.740 0.001 0.000 0.186 168 N C 1.541 176.921 175.510 -0.216 0.000 1.023 168 N CA 1.535 54.519 53.050 -0.110 0.000 0.852 168 N CB -0.265 38.224 38.487 0.004 0.000 0.998 168 N HN 0.133 nan 8.380 nan 0.000 0.424 169 V N 0.366 120.201 119.914 -0.131 0.000 2.515 169 V HA -0.068 4.053 4.120 0.001 0.000 0.250 169 V C 2.040 177.910 176.094 -0.373 0.000 1.058 169 V CA 1.153 63.354 62.300 -0.166 0.000 1.064 169 V CB -0.355 31.486 31.823 0.029 0.000 0.675 169 V HN 0.353 nan 8.190 nan 0.000 0.461 170 L N -0.049 120.988 121.223 -0.309 0.000 2.046 170 L HA -0.133 4.208 4.340 0.001 0.000 0.208 170 L C 2.729 179.414 176.870 -0.308 0.000 1.077 170 L CA 1.697 56.334 54.840 -0.337 0.000 0.747 170 L CB -0.738 41.213 42.059 -0.180 0.000 0.896 170 L HN 0.429 nan 8.230 nan 0.000 0.432 171 A N -0.505 122.079 122.820 -0.394 0.000 1.933 171 A HA -0.170 4.151 4.320 0.001 0.000 0.218 171 A C 2.352 179.601 177.584 -0.559 0.000 1.175 171 A CA 1.156 52.884 52.037 -0.516 0.000 0.628 171 A CB -0.349 18.189 19.000 -0.771 0.000 0.814 171 A HN 0.232 nan 8.150 nan 0.000 0.444 172 R N -1.390 118.778 120.500 -0.553 0.000 2.075 172 R HA -0.139 4.202 4.340 0.001 0.000 0.232 172 R C 2.092 178.237 176.300 -0.259 0.000 1.126 172 R CA 1.741 57.652 56.100 -0.314 0.000 0.963 172 R CB -1.129 29.050 30.300 -0.201 0.000 0.858 172 R HN 0.792 nan 8.270 nan 0.000 0.435 173 Y N 1.039 121.017 120.300 -0.536 0.000 2.181 173 Y HA -0.158 4.393 4.550 0.001 0.000 0.288 173 Y C 2.131 177.852 175.900 -0.297 0.000 1.146 173 Y CA 1.410 59.171 58.100 -0.565 0.000 1.164 173 Y CB -0.539 37.201 38.460 -1.201 0.000 0.982 173 Y HN 0.026 nan 8.280 nan 0.000 0.515 174 A N -0.463 121.928 122.820 -0.715 0.000 1.930 174 A HA -0.161 4.159 4.320 0.001 0.000 0.217 174 A C 2.523 179.908 177.584 -0.332 0.000 1.175 174 A CA 1.797 53.446 52.037 -0.647 0.000 0.627 174 A CB -1.409 17.358 19.000 -0.389 0.000 0.815 174 A HN 0.560 nan 8.150 nan 0.000 0.443 175 S N -0.309 115.261 115.700 -0.217 0.000 2.356 175 S HA -0.125 4.346 4.470 0.001 0.000 0.223 175 S C 1.907 176.464 174.600 -0.071 0.000 1.032 175 S CA 1.497 59.648 58.200 -0.082 0.000 1.005 175 S CB -0.492 62.705 63.200 -0.006 0.000 0.867 175 S HN 0.489 nan 8.310 nan 0.000 0.449 176 I N 0.875 121.391 120.570 -0.090 0.000 2.286 176 I HA -0.201 3.969 4.170 0.001 0.000 0.248 176 I C 2.562 178.652 176.117 -0.044 0.000 1.115 176 I CA 0.812 62.087 61.300 -0.041 0.000 1.392 176 I CB -0.497 37.498 38.000 -0.009 0.000 1.065 176 I HN 0.422 nan 8.210 nan 0.000 0.418 177 C N 0.377 119.605 119.300 -0.119 0.000 2.432 177 C HA -0.186 4.274 4.460 0.001 0.000 0.277 177 C C 2.816 177.781 174.990 -0.041 0.000 1.249 177 C CA 0.924 59.888 59.018 -0.089 0.000 1.725 177 C CB -1.087 26.516 27.740 -0.228 0.000 2.028 177 C HN 0.516 nan 8.230 nan 0.000 0.477 178 Q N -0.203 119.564 119.800 -0.056 0.000 2.291 178 Q HA -0.173 4.168 4.340 0.001 0.000 0.206 178 Q C 2.157 178.162 176.000 0.008 0.000 0.976 178 Q CA 0.905 56.708 55.803 -0.001 0.000 0.875 178 Q CB -0.217 28.534 28.738 0.021 0.000 0.927 178 Q HN 0.672 nan 8.270 nan 0.000 0.450 179 Q N 0.220 120.021 119.800 0.002 0.000 2.369 179 Q HA -0.040 4.301 4.340 0.001 0.000 0.206 179 Q C 0.310 176.319 176.000 0.013 0.000 0.963 179 Q CA 0.908 56.715 55.803 0.008 0.000 0.894 179 Q CB 0.138 28.882 28.738 0.009 0.000 0.965 179 Q HN 0.417 nan 8.270 nan 0.000 0.475 180 N N -1.091 117.621 118.700 0.020 0.000 2.234 180 N HA 0.219 4.960 4.740 0.001 0.000 0.227 180 N C 0.308 175.842 175.510 0.040 0.000 1.151 180 N CA 0.457 53.526 53.050 0.031 0.000 0.865 180 N CB 1.319 39.832 38.487 0.043 0.000 1.066 180 N HN 0.194 nan 8.380 nan 0.000 0.515 181 G N 0.850 109.671 108.800 0.036 0.000 2.160 181 G HA2 -0.279 3.682 3.960 0.001 0.000 0.251 181 G HA3 -0.279 3.682 3.960 0.001 0.000 0.251 181 G C -0.131 174.807 174.900 0.064 0.000 1.008 181 G CA -0.016 45.111 45.100 0.047 0.000 0.724 181 G HN 0.333 nan 8.290 nan 0.000 0.514 182 I N 0.582 121.189 120.570 0.062 0.000 2.378 182 I HA 0.329 4.500 4.170 0.001 0.000 0.291 182 I C 0.594 176.754 176.117 0.071 0.000 0.992 182 I CA -1.131 60.218 61.300 0.081 0.000 1.154 182 I CB 1.989 40.040 38.000 0.085 0.000 1.315 182 I HN -0.141 nan 8.210 nan 0.000 0.448 183 V N 9.207 129.192 119.914 0.119 0.000 2.439 183 V HA 0.148 4.269 4.120 0.001 0.000 0.271 183 V C -1.885 174.270 176.094 0.101 0.000 1.040 183 V CA -1.154 61.202 62.300 0.094 0.000 1.002 183 V CB 0.527 32.405 31.823 0.091 0.000 1.000 183 V HN 0.555 nan 8.190 nan 0.000 0.477 184 P HA 0.362 nan 4.420 nan 0.000 0.286 184 P C -0.629 176.713 177.300 0.069 0.000 1.269 184 P CA -0.310 62.749 63.100 -0.069 0.000 0.787 184 P CB 1.322 32.724 31.700 -0.496 0.000 0.920 185 I N 3.829 124.550 120.570 0.252 0.000 2.297 185 I HA 0.142 4.313 4.170 0.001 0.000 0.291 185 I C 0.320 176.584 176.117 0.245 0.000 1.033 185 I CA -0.970 60.438 61.300 0.180 0.000 1.253 185 I CB 1.465 39.580 38.000 0.191 0.000 1.396 185 I HN 0.029 nan 8.210 nan 0.000 0.476 186 V N 6.762 126.749 119.914 0.121 0.000 2.427 186 V HA 0.095 4.216 4.120 0.001 0.000 0.268 186 V C 0.465 176.588 176.094 0.048 0.000 1.046 186 V CA -0.167 62.191 62.300 0.096 0.000 0.970 186 V CB 0.754 32.546 31.823 -0.051 0.000 1.001 186 V HN 0.710 nan 8.190 nan 0.000 0.476 187 E N 7.888 128.138 120.200 0.083 0.000 2.489 187 E HA 0.330 4.680 4.350 0.001 0.000 0.232 187 E C -2.587 174.045 176.600 0.053 0.000 0.990 187 E CA -1.866 54.570 56.400 0.060 0.000 0.768 187 E CB 1.636 31.385 29.700 0.082 0.000 1.270 187 E HN 0.482 nan 8.360 nan 0.000 0.423 188 P HA 0.180 nan 4.420 nan 0.000 0.238 188 P C -0.827 176.484 177.300 0.018 0.000 1.758 188 P CA -0.333 62.774 63.100 0.011 0.000 1.142 188 P CB 0.312 31.996 31.700 -0.027 0.000 1.722 189 E N 3.827 124.045 120.200 0.030 0.000 2.259 189 E HA 0.235 4.585 4.350 0.001 0.000 0.281 189 E C -0.649 175.964 176.600 0.023 0.000 1.037 189 E CA -0.552 55.868 56.400 0.034 0.000 0.854 189 E CB 0.445 30.169 29.700 0.040 0.000 1.051 189 E HN 0.373 nan 8.360 nan 0.000 0.409 190 I N 6.445 127.028 120.570 0.022 0.000 2.307 190 I HA 0.157 4.327 4.170 0.001 0.000 0.289 190 I C 0.089 176.213 176.117 0.011 0.000 1.021 190 I CA -0.658 60.645 61.300 0.006 0.000 1.224 190 I CB 0.785 38.781 38.000 -0.006 0.000 1.376 190 I HN 0.487 nan 8.210 nan 0.000 0.470 191 L N 8.501 129.731 121.223 0.012 0.000 2.483 191 L HA 0.106 4.447 4.340 0.001 0.000 0.276 191 L C -1.048 175.835 176.870 0.022 0.000 1.213 191 L CA -0.941 53.912 54.840 0.021 0.000 0.843 191 L CB 0.220 42.298 42.059 0.032 0.000 1.107 191 L HN 0.463 nan 8.230 nan 0.000 0.487 192 P HA 0.025 nan 4.420 nan 0.000 0.249 192 P C -0.329 176.934 177.300 -0.063 0.000 1.229 192 P CA -0.065 62.959 63.100 -0.128 0.000 0.788 192 P CB 0.107 31.500 31.700 -0.511 0.000 1.072 193 D N 0.940 121.376 120.400 0.061 0.000 2.488 193 D HA 0.370 5.010 4.640 0.001 0.000 0.238 193 D C 1.308 177.713 176.300 0.174 0.000 1.138 193 D CA 1.788 55.859 54.000 0.119 0.000 0.873 193 D CB -0.017 40.845 40.800 0.103 0.000 1.183 193 D HN 0.255 nan 8.370 nan 0.000 0.458 194 G N 1.798 110.663 108.800 0.109 0.000 2.408 194 G HA2 0.017 3.977 3.960 0.001 0.000 0.682 194 G HA3 0.017 3.977 3.960 0.001 0.000 0.682 194 G C -0.542 174.335 174.900 -0.039 0.000 1.303 194 G CA -0.200 44.968 45.100 0.114 0.000 0.966 194 G HN 0.541 nan 8.290 nan 0.000 0.560 195 D N -0.767 119.627 120.400 -0.010 0.000 2.462 195 D HA 0.068 4.709 4.640 0.001 0.000 0.221 195 D C 0.895 177.143 176.300 -0.086 0.000 1.173 195 D CA 0.162 54.120 54.000 -0.071 0.000 0.831 195 D CB -0.630 40.165 40.800 -0.009 0.000 1.001 195 D HN 0.842 nan 8.370 nan 0.000 0.499 196 H N 0.472 119.549 119.070 0.012 0.000 2.757 196 H HA 0.252 4.808 4.556 0.001 0.000 0.370 196 H C -0.090 175.254 175.328 0.026 0.000 1.172 196 H CA -0.017 56.038 56.048 0.012 0.000 1.426 196 H CB 0.491 30.253 29.762 0.001 0.000 1.438 196 H HN 0.060 nan 8.280 nan 0.000 0.612 197 D N 0.771 121.242 120.400 0.119 0.000 2.539 197 D HA 0.028 4.668 4.640 0.001 0.000 0.276 197 D C 1.396 177.710 176.300 0.023 0.000 1.206 197 D CA -0.883 53.175 54.000 0.097 0.000 1.081 197 D CB 0.726 41.636 40.800 0.183 0.000 1.142 197 D HN 0.412 nan 8.370 nan 0.000 0.595 198 L N -0.053 121.043 121.223 -0.212 0.000 2.012 198 L HA -0.145 4.196 4.340 0.001 0.000 0.210 198 L C 2.217 179.029 176.870 -0.096 0.000 1.073 198 L CA 2.271 56.890 54.840 -0.368 0.000 0.748 198 L CB -0.994 40.491 42.059 -0.957 0.000 0.891 198 L HN 0.681 nan 8.230 nan 0.000 0.431 199 K N -1.008 119.372 120.400 -0.032 0.000 2.209 199 K HA -0.230 4.090 4.320 0.001 0.000 0.204 199 K C 2.263 178.907 176.600 0.073 0.000 1.048 199 K CA 1.565 57.867 56.287 0.026 0.000 0.940 199 K CB -0.469 32.036 32.500 0.009 0.000 0.729 199 K HN 0.282 nan 8.250 nan 0.000 0.451 200 R N 0.787 121.332 120.500 0.074 0.000 2.090 200 R HA -0.075 4.266 4.340 0.001 0.000 0.228 200 R C 2.364 178.720 176.300 0.094 0.000 1.110 200 R CA 1.437 57.588 56.100 0.085 0.000 0.973 200 R CB -0.588 29.763 30.300 0.085 0.000 0.869 200 R HN 0.421 nan 8.270 nan 0.000 0.440 201 C N 0.547 119.906 119.300 0.097 0.000 2.440 201 C HA -0.046 4.415 4.460 0.001 0.000 0.278 201 C C 2.705 177.732 174.990 0.062 0.000 1.295 201 C CA 1.133 60.182 59.018 0.052 0.000 1.738 201 C CB -0.759 27.041 27.740 0.100 0.000 1.987 201 C HN 0.645 nan 8.230 nan 0.000 0.492 202 Q N -1.418 118.433 119.800 0.085 0.000 2.124 202 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 202 Q C 2.052 178.122 176.000 0.118 0.000 0.977 202 Q CA 2.022 57.885 55.803 0.099 0.000 0.850 202 Q CB -0.458 28.355 28.738 0.125 0.000 0.901 202 Q HN 0.863 nan 8.270 nan 0.000 0.429 203 Y N 0.233 120.546 120.300 0.021 0.000 2.114 203 Y HA -0.240 4.311 4.550 0.001 0.000 0.284 203 Y C 2.030 177.935 175.900 0.008 0.000 1.143 203 Y CA 1.729 59.840 58.100 0.018 0.000 1.135 203 Y CB -0.368 38.099 38.460 0.012 0.000 0.980 203 Y HN -0.066 nan 8.280 nan 0.000 0.499 204 V N -0.506 119.458 119.914 0.082 0.000 2.343 204 V HA -0.326 3.794 4.120 0.001 0.000 0.247 204 V C 2.259 178.317 176.094 -0.062 0.000 1.051 204 V CA 2.402 64.691 62.300 -0.019 0.000 1.036 204 V CB -1.148 30.677 31.823 0.004 0.000 0.654 204 V HN 0.486 nan 8.190 nan 0.000 0.451 205 T N -0.322 114.218 114.554 -0.024 0.000 2.746 205 T HA -0.211 4.139 4.350 0.001 0.000 0.267 205 T C 1.803 176.484 174.700 -0.031 0.000 1.039 205 T CA 1.754 63.846 62.100 -0.013 0.000 1.142 205 T CB -0.235 68.645 68.868 0.021 0.000 0.866 205 T HN 0.614 nan 8.240 nan 0.000 0.444 206 E N 0.553 120.719 120.200 -0.057 0.000 2.072 206 E HA -0.105 4.246 4.350 0.001 0.000 0.191 206 E C 2.406 178.942 176.600 -0.107 0.000 0.985 206 E CA 0.709 57.068 56.400 -0.068 0.000 0.801 206 E CB 0.031 29.685 29.700 -0.078 0.000 0.750 206 E HN 0.216 nan 8.360 nan 0.000 0.452 207 K N 0.556 120.837 120.400 -0.198 0.000 2.057 207 K HA -0.070 4.250 4.320 0.001 0.000 0.206 207 K C 2.219 178.766 176.600 -0.088 0.000 1.050 207 K CA 0.637 56.815 56.287 -0.182 0.000 0.935 207 K CB -0.572 31.770 32.500 -0.264 0.000 0.715 207 K HN 0.056 nan 8.250 nan 0.000 0.439 208 V N 1.907 121.779 119.914 -0.070 0.000 2.307 208 V HA -0.189 3.932 4.120 0.001 0.000 0.245 208 V C 2.430 178.507 176.094 -0.029 0.000 1.045 208 V CA 1.387 63.662 62.300 -0.042 0.000 1.024 208 V CB -0.417 31.386 31.823 -0.033 0.000 0.651 208 V HN 0.180 nan 8.190 nan 0.000 0.449 209 L N -0.044 121.178 121.223 -0.003 0.000 2.141 209 L HA -0.126 4.215 4.340 0.001 0.000 0.209 209 L C 2.706 179.651 176.870 0.124 0.000 1.094 209 L CA 1.376 56.253 54.840 0.063 0.000 0.763 209 L CB -0.797 41.322 42.059 0.100 0.000 0.908 209 L HN 0.371 nan 8.230 nan 0.000 0.437 210 A N 0.215 123.073 122.820 0.062 0.000 1.902 210 A HA -0.151 4.169 4.320 0.001 0.000 0.217 210 A C 2.546 180.160 177.584 0.049 0.000 1.181 210 A CA 1.704 53.782 52.037 0.068 0.000 0.623 210 A CB -0.596 18.412 19.000 0.014 0.000 0.818 210 A HN 0.390 nan 8.150 nan 0.000 0.443 211 A N -0.621 122.201 122.820 0.003 0.000 1.898 211 A HA 0.029 4.350 4.320 0.001 0.000 0.216 211 A C 2.222 179.777 177.584 -0.049 0.000 1.181 211 A CA 1.675 53.702 52.037 -0.016 0.000 0.620 211 A CB -0.922 18.063 19.000 -0.026 0.000 0.819 211 A HN 0.368 nan 8.150 nan 0.000 0.442 212 V N -1.449 118.404 119.914 -0.101 0.000 2.332 212 V HA -0.290 3.830 4.120 0.001 0.000 0.248 212 V C 2.367 178.247 176.094 -0.355 0.000 1.055 212 V CA 2.076 64.227 62.300 -0.248 0.000 1.038 212 V CB -0.978 30.632 31.823 -0.356 0.000 0.651 212 V HN 0.677 nan 8.190 nan 0.000 0.450 213 Y N 0.010 120.288 120.300 -0.035 0.000 2.395 213 Y HA -0.101 4.450 4.550 0.001 0.000 0.293 213 Y C 2.396 178.288 175.900 -0.012 0.000 1.123 213 Y CA 1.499 59.581 58.100 -0.028 0.000 1.227 213 Y CB -0.258 38.186 38.460 -0.027 0.000 1.012 213 Y HN 0.147 nan 8.280 nan 0.000 0.552 214 K N 0.873 121.324 120.400 0.084 0.000 2.057 214 K HA -0.082 4.239 4.320 0.001 0.000 0.206 214 K C 2.140 178.759 176.600 0.032 0.000 1.050 214 K CA 1.397 57.717 56.287 0.055 0.000 0.935 214 K CB -0.612 31.910 32.500 0.037 0.000 0.715 214 K HN 0.160 nan 8.250 nan 0.000 0.439 215 A N 0.761 123.584 122.820 0.005 0.000 1.902 215 A HA -0.083 4.237 4.320 0.001 0.000 0.217 215 A C 2.226 179.842 177.584 0.053 0.000 1.181 215 A CA 1.574 53.632 52.037 0.036 0.000 0.623 215 A CB -0.721 18.257 19.000 -0.037 0.000 0.818 215 A HN 0.316 nan 8.150 nan 0.000 0.443 216 L N -0.525 120.674 121.223 -0.040 0.000 2.131 216 L HA -0.162 4.179 4.340 0.001 0.000 0.210 216 L C 2.908 179.803 176.870 0.041 0.000 1.092 216 L CA 1.492 56.315 54.840 -0.029 0.000 0.759 216 L CB -0.454 41.561 42.059 -0.074 0.000 0.903 216 L HN 0.543 nan 8.230 nan 0.000 0.435 217 S N -0.174 115.557 115.700 0.052 0.000 2.357 217 S HA -0.180 4.291 4.470 0.001 0.000 0.221 217 S C 1.609 176.186 174.600 -0.038 0.000 1.031 217 S CA 1.388 59.617 58.200 0.049 0.000 0.982 217 S CB -0.144 63.094 63.200 0.064 0.000 0.853 217 S HN 0.380 nan 8.310 nan 0.000 0.458 218 D N 0.617 120.980 120.400 -0.061 0.000 2.182 218 D HA -0.084 4.557 4.640 0.001 0.000 0.201 218 D C 1.327 177.319 176.300 -0.514 0.000 0.986 218 D CA 1.105 54.981 54.000 -0.208 0.000 0.847 218 D CB -0.452 40.270 40.800 -0.130 0.000 0.942 218 D HN 0.608 nan 8.370 nan 0.000 0.467 219 H N -0.135 118.733 119.070 -0.336 0.000 2.524 219 H HA 0.036 4.593 4.556 0.001 0.000 0.280 219 H C 0.009 175.178 175.328 -0.265 0.000 1.018 219 H CA 0.189 56.038 56.048 -0.333 0.000 1.165 219 H CB 0.129 29.795 29.762 -0.159 0.000 1.411 219 H HN 0.288 nan 8.280 nan 0.000 0.569 220 H N -0.678 118.448 119.070 0.094 0.000 2.770 220 H HA -0.153 4.404 4.556 0.001 0.000 0.309 220 H C 0.225 175.609 175.328 0.093 0.000 1.206 220 H CA 0.336 56.432 56.048 0.079 0.000 1.147 220 H CB -2.156 27.642 29.762 0.060 0.000 1.422 220 H HN 0.279 nan 8.280 nan 0.000 0.420 221 I N 0.698 121.359 120.570 0.151 0.000 2.529 221 I HA -0.037 4.134 4.170 0.001 0.000 0.284 221 I C 1.160 177.384 176.117 0.179 0.000 1.082 221 I CA -0.474 60.900 61.300 0.124 0.000 1.406 221 I CB -0.023 38.001 38.000 0.039 0.000 1.405 221 I HN 0.128 nan 8.210 nan 0.000 0.548 222 Y N 6.610 126.934 120.300 0.039 0.000 2.613 222 Y HA 0.212 4.762 4.550 0.001 0.000 0.354 222 Y C 0.861 176.784 175.900 0.038 0.000 1.063 222 Y CA -0.209 57.916 58.100 0.041 0.000 1.384 222 Y CB 0.403 38.881 38.460 0.031 0.000 1.199 222 Y HN 0.501 nan 8.280 nan 0.000 0.517 223 L N 3.229 124.368 121.223 -0.139 0.000 2.079 223 L HA -0.206 4.135 4.340 0.001 0.000 0.210 223 L C 1.618 178.290 176.870 -0.330 0.000 1.081 223 L CA 1.440 56.187 54.840 -0.156 0.000 0.752 223 L CB -0.182 41.853 42.059 -0.040 0.000 0.896 223 L HN 0.510 nan 8.230 nan 0.000 0.433 224 E N 0.267 120.066 120.200 -0.669 0.000 2.265 224 E HA -0.113 4.237 4.350 0.001 0.000 0.196 224 E C 1.733 178.052 176.600 -0.468 0.000 0.996 224 E CA 1.002 57.061 56.400 -0.569 0.000 0.832 224 E CB -0.210 29.118 29.700 -0.620 0.000 0.756 224 E HN 0.424 nan 8.360 nan 0.000 0.491 225 G N 0.515 108.978 108.800 -0.562 0.000 3.702 225 G HA2 0.142 4.102 3.960 0.001 0.000 0.288 225 G HA3 0.142 4.102 3.960 0.001 0.000 0.288 225 G C -0.057 174.804 174.900 -0.065 0.000 1.193 225 G CA 0.252 45.295 45.100 -0.096 0.000 0.952 225 G HN 0.214 nan 8.290 nan 0.000 0.544 226 T N -2.275 112.204 114.554 -0.124 0.000 2.883 226 T HA 0.765 5.116 4.350 0.001 0.000 0.296 226 T C -0.886 173.747 174.700 -0.112 0.000 1.117 226 T CA -0.818 61.229 62.100 -0.088 0.000 1.006 226 T CB 2.289 71.118 68.868 -0.064 0.000 1.191 226 T HN -0.047 nan 8.240 nan 0.000 0.508 227 L N 0.854 122.019 121.223 -0.096 0.000 2.350 227 L HA 0.749 5.090 4.340 0.001 0.000 0.260 227 L C -1.389 175.420 176.870 -0.101 0.000 1.015 227 L CA -1.346 53.414 54.840 -0.133 0.000 0.821 227 L CB 2.255 44.209 42.059 -0.174 0.000 1.370 227 L HN 0.647 nan 8.230 nan 0.000 0.416 228 L N 2.245 123.378 121.223 -0.151 0.000 2.341 228 L HA 0.460 4.800 4.340 0.001 0.000 0.278 228 L C -0.567 176.188 176.870 -0.191 0.000 1.005 228 L CA -0.125 54.631 54.840 -0.141 0.000 0.818 228 L CB 1.374 43.342 42.059 -0.151 0.000 1.259 228 L HN 0.520 nan 8.230 nan 0.000 0.418 229 K N 7.218 127.551 120.400 -0.112 0.000 2.540 229 K HA 0.535 4.855 4.320 0.001 0.000 0.218 229 K C -2.771 173.803 176.600 -0.042 0.000 1.017 229 K CA -1.535 54.699 56.287 -0.089 0.000 1.029 229 K CB 0.945 33.441 32.500 -0.006 0.000 1.348 229 K HN 0.411 nan 8.250 nan 0.000 0.508 230 P HA 0.195 nan 4.420 nan 0.000 0.287 230 P C -1.212 176.193 177.300 0.176 0.000 1.292 230 P CA -0.753 62.362 63.100 0.025 0.000 0.879 230 P CB 1.021 32.710 31.700 -0.019 0.000 1.214 231 N N 0.754 119.552 118.700 0.163 0.000 2.503 231 N HA 0.160 4.901 4.740 0.001 0.000 0.267 231 N C 0.151 175.806 175.510 0.240 0.000 1.214 231 N CA -0.256 52.904 53.050 0.182 0.000 0.959 231 N CB 0.381 38.925 38.487 0.094 0.000 1.142 231 N HN 0.401 nan 8.380 nan 0.000 0.455 232 M N 0.590 120.282 119.600 0.154 0.000 2.228 232 M HA 0.123 4.603 4.480 0.001 0.000 0.326 232 M C -0.119 176.190 176.300 0.016 0.000 1.122 232 M CA -0.681 54.614 55.300 -0.009 0.000 1.161 232 M CB 1.086 33.572 32.600 -0.191 0.000 1.437 232 M HN 0.222 nan 8.290 nan 0.000 0.465 233 V N 2.207 122.122 119.914 0.002 0.000 2.405 233 V HA 0.302 4.422 4.120 0.001 0.000 0.264 233 V C 0.370 176.443 176.094 -0.035 0.000 1.048 233 V CA -0.049 62.256 62.300 0.008 0.000 0.966 233 V CB 0.129 31.969 31.823 0.029 0.000 1.015 233 V HN 1.010 nan 8.190 nan 0.000 0.477 234 T N 4.294 118.824 114.554 -0.040 0.000 2.843 234 T HA 0.641 4.992 4.350 0.001 0.000 0.302 234 T C -3.071 171.568 174.700 -0.101 0.000 1.232 234 T CA -1.914 60.132 62.100 -0.090 0.000 1.009 234 T CB 2.643 71.473 68.868 -0.064 0.000 1.254 234 T HN 0.371 nan 8.240 nan 0.000 0.504 235 P HA 0.357 nan 4.420 nan 0.000 0.274 235 P C 0.520 177.663 177.300 -0.261 0.000 1.256 235 P CA -0.066 62.929 63.100 -0.175 0.000 0.795 235 P CB 0.186 31.838 31.700 -0.080 0.000 1.038 236 G N -0.217 108.197 108.800 -0.642 0.000 2.594 236 G HA2 -0.011 3.950 3.960 0.001 0.000 0.243 236 G HA3 -0.011 3.950 3.960 0.001 0.000 0.243 236 G C 0.956 175.697 174.900 -0.266 0.000 1.229 236 G CA -0.131 44.527 45.100 -0.737 0.000 0.843 236 G HN 0.559 nan 8.290 nan 0.000 0.578 237 H N 1.300 120.298 119.070 -0.120 0.000 2.457 237 H HA -0.105 4.452 4.556 0.001 0.000 0.297 237 H C 2.401 177.695 175.328 -0.056 0.000 1.092 237 H CA 1.456 57.469 56.048 -0.058 0.000 1.309 237 H CB 0.027 29.774 29.762 -0.024 0.000 1.382 237 H HN 0.481 nan 8.280 nan 0.000 0.535 238 A N -0.156 122.691 122.820 0.044 0.000 2.460 238 A HA 0.143 4.463 4.320 0.001 0.000 0.258 238 A C 0.805 178.379 177.584 -0.016 0.000 1.300 238 A CA -0.313 51.733 52.037 0.015 0.000 0.913 238 A CB -0.450 18.559 19.000 0.015 0.000 1.031 238 A HN 0.345 nan 8.150 nan 0.000 0.512 239 C N 1.196 120.473 119.300 -0.039 0.000 2.637 239 C HA 0.371 4.831 4.460 0.001 0.000 0.418 239 C C 2.362 177.356 174.990 0.007 0.000 1.319 239 C CA 0.687 59.690 59.018 -0.024 0.000 1.949 239 C CB 0.042 27.769 27.740 -0.021 0.000 2.639 239 C HN 0.721 nan 8.230 nan 0.000 0.594 240 T N 1.919 116.474 114.554 0.002 0.000 2.770 240 T HA -0.082 4.268 4.350 0.001 0.000 0.258 240 T C 0.876 175.555 174.700 -0.034 0.000 1.039 240 T CA 0.676 62.768 62.100 -0.013 0.000 1.143 240 T CB -0.449 68.407 68.868 -0.019 0.000 0.866 240 T HN 0.858 nan 8.240 nan 0.000 0.428 241 Q N 1.874 121.646 119.800 -0.046 0.000 2.286 241 Q HA 0.083 4.424 4.340 0.001 0.000 0.290 241 Q C -0.709 175.151 176.000 -0.235 0.000 1.049 241 Q CA 0.033 55.733 55.803 -0.171 0.000 0.923 241 Q CB 0.430 29.040 28.738 -0.212 0.000 1.183 241 Q HN 0.177 nan 8.270 nan 0.000 0.383 242 K N 3.423 123.629 120.400 -0.322 0.000 2.110 242 K HA 0.346 4.666 4.320 0.001 0.000 0.263 242 K C -1.189 175.130 176.600 -0.468 0.000 0.975 242 K CA -0.308 55.840 56.287 -0.231 0.000 0.895 242 K CB 1.051 33.472 32.500 -0.131 0.000 1.060 242 K HN 0.525 nan 8.250 nan 0.000 0.448 243 Y N -0.963 119.305 120.300 -0.053 0.000 2.545 243 Y HA 0.194 4.745 4.550 0.001 0.000 0.348 243 Y C 0.773 176.613 175.900 -0.101 0.000 1.002 243 Y CA -0.869 57.202 58.100 -0.048 0.000 1.039 243 Y CB 1.898 40.347 38.460 -0.019 0.000 1.271 243 Y HN 0.609 nan 8.280 nan 0.000 0.467 244 S N -0.042 115.703 115.700 0.076 0.000 2.669 244 S HA 0.192 4.662 4.470 0.001 0.000 0.270 244 S C 0.576 175.146 174.600 -0.049 0.000 1.225 244 S CA -0.521 57.650 58.200 -0.048 0.000 0.991 244 S CB 0.583 63.797 63.200 0.023 0.000 0.987 244 S HN 0.769 nan 8.310 nan 0.000 0.552 245 H N 0.711 119.824 119.070 0.072 0.000 2.389 245 H HA -0.009 4.547 4.556 0.001 0.000 0.299 245 H C 1.737 177.090 175.328 0.042 0.000 1.081 245 H CA 1.834 57.912 56.048 0.050 0.000 1.345 245 H CB -0.277 29.508 29.762 0.039 0.000 1.393 245 H HN 0.695 nan 8.280 nan 0.000 0.520 246 E N 0.970 121.264 120.200 0.156 0.000 2.110 246 E HA -0.114 4.237 4.350 0.001 0.000 0.193 246 E C 2.184 178.833 176.600 0.081 0.000 0.988 246 E CA 0.788 57.246 56.400 0.096 0.000 0.804 246 E CB -0.052 29.697 29.700 0.082 0.000 0.745 246 E HN 0.584 nan 8.360 nan 0.000 0.458 247 E N 0.029 120.311 120.200 0.136 0.000 2.106 247 E HA -0.106 4.245 4.350 0.001 0.000 0.192 247 E C 2.076 178.764 176.600 0.146 0.000 0.984 247 E CA 0.684 57.218 56.400 0.222 0.000 0.806 247 E CB -0.093 29.797 29.700 0.317 0.000 0.750 247 E HN 0.271 nan 8.360 nan 0.000 0.458 248 I N 1.157 121.777 120.570 0.085 0.000 2.226 248 I HA -0.260 3.911 4.170 0.001 0.000 0.245 248 I C 2.556 178.668 176.117 -0.008 0.000 1.100 248 I CA 0.910 62.224 61.300 0.022 0.000 1.374 248 I CB -0.293 37.722 38.000 0.025 0.000 1.057 248 I HN 0.084 nan 8.210 nan 0.000 0.413 249 A N 0.290 123.108 122.820 -0.003 0.000 1.902 249 A HA -0.266 4.054 4.320 0.001 0.000 0.217 249 A C 2.258 179.797 177.584 -0.076 0.000 1.181 249 A CA 1.876 53.892 52.037 -0.035 0.000 0.623 249 A CB -0.555 18.441 19.000 -0.007 0.000 0.818 249 A HN 0.382 nan 8.150 nan 0.000 0.443 250 M N 0.218 119.728 119.600 -0.150 0.000 2.132 250 M HA 0.017 4.497 4.480 0.001 0.000 0.263 250 M C 2.135 178.192 176.300 -0.405 0.000 1.065 250 M CA 1.751 56.820 55.300 -0.384 0.000 1.122 250 M CB -0.660 31.500 32.600 -0.734 0.000 1.365 250 M HN 0.354 nan 8.290 nan 0.000 0.411 251 A N -1.362 121.344 122.820 -0.190 0.000 1.930 251 A HA -0.115 4.205 4.320 0.001 0.000 0.217 251 A C 2.191 179.798 177.584 0.038 0.000 1.175 251 A CA 2.169 54.247 52.037 0.069 0.000 0.627 251 A CB -1.322 17.800 19.000 0.203 0.000 0.815 251 A HN 0.556 nan 8.150 nan 0.000 0.443 252 T N -0.301 114.257 114.554 0.008 0.000 2.674 252 T HA -0.111 4.239 4.350 0.001 0.000 0.265 252 T C 1.878 176.631 174.700 0.087 0.000 1.039 252 T CA 1.690 63.814 62.100 0.039 0.000 1.150 252 T CB -0.414 68.434 68.868 -0.034 0.000 0.864 252 T HN 0.147 nan 8.240 nan 0.000 0.427 253 V N 1.541 121.495 119.914 0.068 0.000 2.515 253 V HA -0.157 3.964 4.120 0.001 0.000 0.250 253 V C 2.735 178.902 176.094 0.122 0.000 1.058 253 V CA 1.807 64.187 62.300 0.134 0.000 1.064 253 V CB -1.097 30.785 31.823 0.097 0.000 0.675 253 V HN 0.533 nan 8.190 nan 0.000 0.461 254 T N 0.447 115.027 114.554 0.042 0.000 2.737 254 T HA -0.114 4.236 4.350 0.001 0.000 0.265 254 T C 2.126 176.882 174.700 0.093 0.000 1.038 254 T CA 1.561 63.695 62.100 0.056 0.000 1.144 254 T CB -0.389 68.497 68.868 0.031 0.000 0.866 254 T HN 0.564 nan 8.240 nan 0.000 0.434 255 A N 1.356 124.228 122.820 0.086 0.000 1.883 255 A HA -0.036 4.284 4.320 0.001 0.000 0.217 255 A C 2.296 179.914 177.584 0.056 0.000 1.186 255 A CA 1.352 53.432 52.037 0.072 0.000 0.624 255 A CB -0.904 18.135 19.000 0.066 0.000 0.822 255 A HN 0.482 nan 8.150 nan 0.000 0.444 256 L N -1.446 119.809 121.223 0.053 0.000 2.056 256 L HA -0.152 4.189 4.340 0.001 0.000 0.207 256 L C 2.822 179.782 176.870 0.149 0.000 1.078 256 L CA 1.406 56.216 54.840 -0.051 0.000 0.749 256 L CB -0.463 41.448 42.059 -0.247 0.000 0.901 256 L HN 0.323 nan 8.230 nan 0.000 0.433 257 R N -0.063 120.631 120.500 0.324 0.000 2.120 257 R HA -0.102 4.239 4.340 0.001 0.000 0.234 257 R C 2.200 178.608 176.300 0.180 0.000 1.123 257 R CA 1.073 57.377 56.100 0.341 0.000 0.975 257 R CB -0.118 30.302 30.300 0.200 0.000 0.866 257 R HN 0.320 nan 8.270 nan 0.000 0.446 258 R N -0.692 119.878 120.500 0.118 0.000 2.299 258 R HA 0.009 4.349 4.340 0.001 0.000 0.197 258 R C 1.311 177.639 176.300 0.047 0.000 0.971 258 R CA 1.392 57.536 56.100 0.073 0.000 1.030 258 R CB 0.447 30.786 30.300 0.065 0.000 0.932 258 R HN 0.335 nan 8.270 nan 0.000 0.477 259 T N -4.726 109.848 114.554 0.033 0.000 3.168 259 T HA 0.152 4.503 4.350 0.001 0.000 0.261 259 T C 0.496 175.110 174.700 -0.145 0.000 0.931 259 T CA -0.307 61.788 62.100 -0.008 0.000 0.949 259 T CB 0.215 69.099 68.868 0.026 0.000 1.229 259 T HN -0.178 nan 8.240 nan 0.000 0.504 260 V N 4.622 124.414 119.914 -0.204 0.000 2.408 260 V HA 0.388 4.509 4.120 0.001 0.000 0.267 260 V C -2.494 173.521 176.094 -0.132 0.000 1.047 260 V CA -1.896 60.108 62.300 -0.494 0.000 0.937 260 V CB 0.540 31.953 31.823 -0.683 0.000 0.999 260 V HN 0.260 nan 8.190 nan 0.000 0.472 261 P HA 0.150 nan 4.420 nan 0.000 0.268 261 P C -2.029 175.358 177.300 0.145 0.000 1.205 261 P CA -1.116 61.946 63.100 -0.064 0.000 0.771 261 P CB 0.199 31.814 31.700 -0.140 0.000 0.858 262 P HA -0.205 nan 4.420 nan 0.000 0.219 262 P C 1.127 178.461 177.300 0.058 0.000 1.146 262 P CA 1.591 64.694 63.100 0.006 0.000 0.808 262 P CB -0.275 31.360 31.700 -0.108 0.000 0.779 263 A N -0.705 122.132 122.820 0.030 0.000 2.019 263 A HA -0.078 4.243 4.320 0.001 0.000 0.219 263 A C 1.092 178.668 177.584 -0.013 0.000 1.164 263 A CA 0.724 52.758 52.037 -0.005 0.000 0.644 263 A CB -1.347 17.636 19.000 -0.030 0.000 0.805 263 A HN 0.046 nan 8.150 nan 0.000 0.449 264 V N 1.291 121.227 119.914 0.035 0.000 2.493 264 V HA -0.027 4.094 4.120 0.001 0.000 0.292 264 V C 1.682 177.785 176.094 0.015 0.000 1.016 264 V CA 0.951 63.245 62.300 -0.010 0.000 1.097 264 V CB 0.517 32.288 31.823 -0.087 0.000 0.947 264 V HN 0.562 nan 8.190 nan 0.000 0.479 265 T N 3.716 118.196 114.554 -0.123 0.000 2.788 265 T HA 0.102 4.452 4.350 0.001 0.000 0.268 265 T C 0.742 175.343 174.700 -0.164 0.000 1.044 265 T CA 1.445 63.403 62.100 -0.236 0.000 1.139 265 T CB -0.020 68.565 68.868 -0.472 0.000 0.867 265 T HN 0.987 nan 8.240 nan 0.000 0.454 266 G N -0.581 108.127 108.800 -0.153 0.000 2.601 266 G HA2 0.502 4.462 3.960 0.001 0.000 0.291 266 G HA3 0.502 4.462 3.960 0.001 0.000 0.291 266 G C -2.054 172.701 174.900 -0.242 0.000 1.456 266 G CA -0.670 44.343 45.100 -0.145 0.000 0.804 266 G HN 0.068 nan 8.290 nan 0.000 0.499 267 V N 1.179 120.914 119.914 -0.297 0.000 2.409 267 V HA 0.642 4.762 4.120 0.001 0.000 0.291 267 V C 0.207 176.005 176.094 -0.494 0.000 1.020 267 V CA -0.373 61.632 62.300 -0.492 0.000 0.848 267 V CB 1.532 32.915 31.823 -0.734 0.000 0.990 267 V HN 1.080 nan 8.190 nan 0.000 0.430 268 T N 2.066 116.368 114.554 -0.421 0.000 2.947 268 T HA 0.582 4.933 4.350 0.001 0.000 0.337 268 T C -0.483 174.100 174.700 -0.196 0.000 1.139 268 T CA -0.397 61.528 62.100 -0.293 0.000 0.992 268 T CB -0.187 68.539 68.868 -0.237 0.000 1.043 268 T HN 0.126 nan 8.240 nan 0.000 0.498 269 F N 3.372 123.328 119.950 0.010 0.000 2.563 269 F HA 0.378 4.905 4.527 0.001 0.000 0.363 269 F C 0.753 176.707 175.800 0.258 0.000 1.123 269 F CA -1.163 56.908 58.000 0.118 0.000 1.307 269 F CB 0.360 39.462 39.000 0.169 0.000 1.115 269 F HN 0.583 nan 8.300 nan 0.000 0.592 270 L N 0.446 121.935 121.223 0.442 0.000 2.357 270 L HA 0.552 4.893 4.340 0.001 0.000 0.273 270 L C 0.721 177.778 176.870 0.311 0.000 1.080 270 L CA -0.239 54.816 54.840 0.358 0.000 0.803 270 L CB 1.237 43.420 42.059 0.208 0.000 1.174 270 L HN 0.566 nan 8.230 nan 0.000 0.443 271 S N -0.180 115.595 115.700 0.125 0.000 2.548 271 S HA 0.440 4.910 4.470 0.001 0.000 0.215 271 S C 1.200 175.781 174.600 -0.031 0.000 0.976 271 S CA 0.007 58.139 58.200 -0.114 0.000 0.908 271 S CB -0.780 62.071 63.200 -0.582 0.000 0.781 271 S HN 1.624 nan 8.310 nan 0.000 0.519 272 G N 1.879 110.700 108.800 0.034 0.000 2.629 272 G HA2 -0.252 3.709 3.960 0.001 0.000 0.313 272 G HA3 -0.252 3.709 3.960 0.001 0.000 0.313 272 G C 0.741 175.684 174.900 0.070 0.000 1.217 272 G CA 0.124 45.259 45.100 0.059 0.000 0.994 272 G HN 1.352 nan 8.290 nan 0.000 0.549 273 G N 0.289 109.180 108.800 0.152 0.000 3.434 273 G HA2 0.476 4.436 3.960 0.001 0.000 0.258 273 G HA3 0.476 4.436 3.960 0.001 0.000 0.258 273 G C 0.611 175.552 174.900 0.069 0.000 1.128 273 G CA 0.819 46.001 45.100 0.136 0.000 0.792 273 G HN 0.743 nan 8.290 nan 0.000 0.539 274 Q N 0.983 120.807 119.800 0.040 0.000 2.394 274 Q HA 0.363 4.703 4.340 0.001 0.000 0.248 274 Q C 0.752 176.723 176.000 -0.049 0.000 0.992 274 Q CA -0.182 55.621 55.803 -0.000 0.000 0.888 274 Q CB 1.049 29.764 28.738 -0.037 0.000 1.257 274 Q HN 0.369 nan 8.270 nan 0.000 0.462 275 S N 0.483 116.164 115.700 -0.032 0.000 2.624 275 S HA 0.053 4.524 4.470 0.001 0.000 0.263 275 S C 0.701 175.259 174.600 -0.069 0.000 1.287 275 S CA -0.547 57.631 58.200 -0.037 0.000 0.990 275 S CB 0.854 64.049 63.200 -0.009 0.000 0.950 275 S HN 0.669 nan 8.310 nan 0.000 0.561 276 E N 0.388 120.555 120.200 -0.056 0.000 2.085 276 E HA -0.212 4.138 4.350 0.001 0.000 0.194 276 E C 1.874 178.436 176.600 -0.064 0.000 0.994 276 E CA 1.562 57.919 56.400 -0.072 0.000 0.801 276 E CB -0.176 29.506 29.700 -0.030 0.000 0.743 276 E HN 0.831 nan 8.360 nan 0.000 0.453 277 E N 1.301 121.490 120.200 -0.018 0.000 2.047 277 E HA -0.196 4.155 4.350 0.001 0.000 0.191 277 E C 1.915 178.519 176.600 0.006 0.000 0.987 277 E CA 1.231 57.642 56.400 0.019 0.000 0.799 277 E CB -0.018 29.711 29.700 0.048 0.000 0.752 277 E HN 0.211 nan 8.360 nan 0.000 0.449 278 E N -0.438 119.764 120.200 0.003 0.000 2.070 278 E HA -0.269 4.081 4.350 0.001 0.000 0.197 278 E C 1.917 178.505 176.600 -0.019 0.000 1.004 278 E CA 1.213 57.627 56.400 0.022 0.000 0.805 278 E CB -0.248 29.480 29.700 0.046 0.000 0.744 278 E HN 0.354 nan 8.360 nan 0.000 0.451 279 A N 0.272 123.042 122.820 -0.083 0.000 1.933 279 A HA -0.159 4.161 4.320 0.001 0.000 0.218 279 A C 2.340 179.926 177.584 0.003 0.000 1.175 279 A CA 1.845 53.803 52.037 -0.132 0.000 0.628 279 A CB -0.421 18.290 19.000 -0.481 0.000 0.814 279 A HN 0.248 nan 8.150 nan 0.000 0.444 280 S N -0.267 115.407 115.700 -0.043 0.000 2.371 280 S HA -0.029 4.441 4.470 0.001 0.000 0.224 280 S C 1.802 176.387 174.600 -0.024 0.000 1.029 280 S CA 1.252 59.381 58.200 -0.118 0.000 0.978 280 S CB -0.426 62.538 63.200 -0.394 0.000 0.833 280 S HN 0.546 nan 8.310 nan 0.000 0.466 281 I N 2.194 122.771 120.570 0.012 0.000 2.179 281 I HA -0.190 3.981 4.170 0.001 0.000 0.242 281 I C 2.158 178.217 176.117 -0.097 0.000 1.088 281 I CA 0.909 62.177 61.300 -0.053 0.000 1.357 281 I CB -0.461 37.352 38.000 -0.311 0.000 1.051 281 I HN 0.240 nan 8.210 nan 0.000 0.409 282 N N 0.863 119.527 118.700 -0.060 0.000 2.120 282 N HA -0.165 4.576 4.740 0.001 0.000 0.188 282 N C 1.855 177.346 175.510 -0.031 0.000 1.024 282 N CA 1.165 54.209 53.050 -0.009 0.000 0.852 282 N CB -0.412 38.082 38.487 0.011 0.000 1.003 282 N HN 0.205 nan 8.380 nan 0.000 0.424 283 L N 2.065 123.287 121.223 -0.002 0.000 2.083 283 L HA -0.073 4.268 4.340 0.001 0.000 0.209 283 L C 1.843 178.740 176.870 0.046 0.000 1.083 283 L CA 1.603 56.457 54.840 0.024 0.000 0.752 283 L CB -1.007 41.122 42.059 0.118 0.000 0.899 283 L HN 0.208 nan 8.230 nan 0.000 0.433 284 N N -0.197 118.535 118.700 0.054 0.000 2.084 284 N HA -0.217 4.524 4.740 0.001 0.000 0.190 284 N C 1.788 177.331 175.510 0.056 0.000 1.030 284 N CA 1.608 54.707 53.050 0.081 0.000 0.849 284 N CB 0.006 38.581 38.487 0.146 0.000 1.012 284 N HN 0.492 nan 8.380 nan 0.000 0.423 285 A N 1.447 124.287 122.820 0.034 0.000 1.940 285 A HA -0.094 4.227 4.320 0.001 0.000 0.219 285 A C 2.351 179.952 177.584 0.028 0.000 1.176 285 A CA 0.930 52.987 52.037 0.034 0.000 0.631 285 A CB -0.643 18.388 19.000 0.051 0.000 0.814 285 A HN 0.389 nan 8.150 nan 0.000 0.446 286 I N 0.051 120.629 120.570 0.014 0.000 2.226 286 I HA -0.270 3.901 4.170 0.001 0.000 0.245 286 I C 2.012 178.173 176.117 0.073 0.000 1.100 286 I CA 1.260 62.573 61.300 0.023 0.000 1.374 286 I CB -0.376 37.609 38.000 -0.026 0.000 1.057 286 I HN 0.367 nan 8.210 nan 0.000 0.413 287 N N 0.781 119.530 118.700 0.082 0.000 2.459 287 N HA -0.112 4.628 4.740 0.001 0.000 0.181 287 N C 1.381 176.926 175.510 0.058 0.000 1.046 287 N CA 0.923 54.026 53.050 0.087 0.000 0.904 287 N CB 0.064 38.606 38.487 0.091 0.000 0.964 287 N HN 0.455 nan 8.380 nan 0.000 0.444 288 K N 0.038 120.465 120.400 0.045 0.000 2.367 288 K HA 0.107 4.428 4.320 0.001 0.000 0.194 288 K C 0.481 177.092 176.600 0.018 0.000 1.027 288 K CA -0.246 56.059 56.287 0.030 0.000 1.075 288 K CB 0.428 32.945 32.500 0.029 0.000 0.845 288 K HN 0.017 nan 8.250 nan 0.000 0.529 289 C N 2.869 122.180 119.300 0.019 0.000 2.590 289 C HA 0.053 4.514 4.460 0.001 0.000 0.411 289 C C -1.072 173.914 174.990 -0.008 0.000 1.420 289 C CA -1.546 57.471 59.018 -0.002 0.000 1.643 289 C CB 0.370 28.108 27.740 -0.004 0.000 2.528 289 C HN 0.310 nan 8.230 nan 0.000 0.606 290 P HA -0.112 nan 4.420 nan 0.000 0.217 290 P C 0.211 177.493 177.300 -0.031 0.000 1.148 290 P CA 1.149 64.235 63.100 -0.025 0.000 0.828 290 P CB -0.077 31.605 31.700 -0.030 0.000 0.783 291 L N -1.032 120.169 121.223 -0.037 0.000 2.483 291 L HA 0.011 4.351 4.340 0.001 0.000 0.275 291 L C 0.810 177.651 176.870 -0.047 0.000 1.220 291 L CA -0.838 53.978 54.840 -0.040 0.000 0.833 291 L CB -0.280 41.758 42.059 -0.034 0.000 1.102 291 L HN -0.085 nan 8.230 nan 0.000 0.490 292 L N 3.008 124.186 121.223 -0.074 0.000 2.410 292 L HA 0.141 4.482 4.340 0.001 0.000 0.273 292 L C -0.370 176.373 176.870 -0.213 0.000 1.152 292 L CA 0.398 55.163 54.840 -0.125 0.000 0.855 292 L CB 0.168 42.147 42.059 -0.133 0.000 1.129 292 L HN 0.447 nan 8.230 nan 0.000 0.463 293 K N 6.932 127.175 120.400 -0.262 0.000 2.521 293 K HA 0.368 4.689 4.320 0.001 0.000 0.248 293 K C -1.994 174.219 176.600 -0.645 0.000 0.978 293 K CA -1.262 54.743 56.287 -0.471 0.000 0.947 293 K CB 1.148 33.614 32.500 -0.057 0.000 1.165 293 K HN 0.431 nan 8.250 nan 0.000 0.445 294 P HA -0.050 nan 4.420 nan 0.000 0.253 294 P C -0.965 175.908 177.300 -0.713 0.000 1.281 294 P CA 0.180 62.766 63.100 -0.858 0.000 0.792 294 P CB 0.108 31.313 31.700 -0.825 0.000 1.193 295 W N -0.755 120.507 121.300 -0.063 0.000 3.031 295 W HA 0.655 5.316 4.660 0.002 0.000 0.337 295 W C -0.650 175.823 176.519 -0.077 0.000 1.187 295 W CA -1.676 55.616 57.345 -0.089 0.000 1.166 295 W CB 0.980 30.368 29.460 -0.120 0.000 1.437 295 W HN -0.221 nan 8.180 nan 0.000 0.551 296 A N 2.303 125.223 122.820 0.167 0.000 2.477 296 A HA 0.521 4.841 4.320 0.001 0.000 0.246 296 A C -0.617 177.018 177.584 0.085 0.000 1.078 296 A CA -0.003 52.080 52.037 0.077 0.000 0.770 296 A CB 0.234 19.223 19.000 -0.019 0.000 1.011 296 A HN 0.630 nan 8.150 nan 0.000 0.494 297 L N 3.216 124.507 121.223 0.113 0.000 2.324 297 L HA 0.447 4.788 4.340 0.001 0.000 0.274 297 L C 0.483 177.443 176.870 0.150 0.000 1.012 297 L CA -0.131 54.803 54.840 0.157 0.000 0.859 297 L CB 1.333 43.578 42.059 0.311 0.000 1.224 297 L HN 0.914 nan 8.230 nan 0.000 0.429 298 T N 1.671 116.257 114.554 0.053 0.000 2.573 298 T HA 0.678 5.028 4.350 0.001 0.000 0.259 298 T C -1.108 173.615 174.700 0.038 0.000 0.886 298 T CA -0.363 61.754 62.100 0.029 0.000 1.110 298 T CB 1.122 69.874 68.868 -0.194 0.000 1.421 298 T HN 0.207 nan 8.240 nan 0.000 0.523 299 F N -0.036 119.774 119.950 -0.233 0.000 2.556 299 F HA 0.850 5.378 4.527 0.001 0.000 0.327 299 F C -0.029 175.554 175.800 -0.362 0.000 1.059 299 F CA -1.184 56.512 58.000 -0.508 0.000 0.953 299 F CB 1.730 39.993 39.000 -1.228 0.000 1.227 299 F HN 0.370 nan 8.300 nan 0.000 0.478 300 S N 1.821 117.441 115.700 -0.132 0.000 2.386 300 S HA 0.421 4.892 4.470 0.001 0.000 0.152 300 S C -1.891 172.917 174.600 0.347 0.000 1.511 300 S CA -0.396 57.829 58.200 0.042 0.000 1.246 300 S CB -0.611 62.611 63.200 0.035 0.000 1.338 300 S HN 0.513 nan 8.310 nan 0.000 0.409 301 Y N 0.912 121.400 120.300 0.312 0.000 2.387 301 Y HA 0.696 5.246 4.550 0.001 0.000 0.330 301 Y C 1.198 177.194 175.900 0.159 0.000 1.133 301 Y CA -0.728 57.503 58.100 0.217 0.000 1.152 301 Y CB 1.314 39.886 38.460 0.187 0.000 1.215 301 Y HN 0.477 nan 8.280 nan 0.000 0.466 302 G N 1.768 110.729 108.800 0.267 0.000 2.529 302 G HA2 0.003 3.964 3.960 0.001 0.000 0.220 302 G HA3 0.003 3.964 3.960 0.001 0.000 0.220 302 G C 1.420 176.398 174.900 0.131 0.000 1.976 302 G CA 0.055 45.252 45.100 0.162 0.000 0.789 302 G HN 0.573 nan 8.290 nan 0.000 0.695 303 R N 0.602 121.151 120.500 0.081 0.000 2.103 303 R HA -0.038 4.303 4.340 0.001 0.000 0.242 303 R C 2.504 178.825 176.300 0.035 0.000 1.142 303 R CA 1.950 58.082 56.100 0.054 0.000 0.960 303 R CB -0.589 29.724 30.300 0.022 0.000 0.858 303 R HN 0.277 nan 8.270 nan 0.000 0.439 304 A N 0.466 123.271 122.820 -0.026 0.000 2.186 304 A HA -0.078 4.242 4.320 0.001 0.000 0.219 304 A C 1.917 179.526 177.584 0.041 0.000 1.159 304 A CA 1.155 53.127 52.037 -0.108 0.000 0.680 304 A CB -0.167 18.519 19.000 -0.525 0.000 0.787 304 A HN 0.446 nan 8.150 nan 0.000 0.467 305 L N -2.799 118.511 121.223 0.146 0.000 2.717 305 L HA 0.086 4.427 4.340 0.001 0.000 0.239 305 L C 2.185 179.193 176.870 0.230 0.000 1.086 305 L CA 0.336 55.303 54.840 0.211 0.000 0.897 305 L CB 0.111 42.361 42.059 0.319 0.000 1.214 305 L HN 0.364 nan 8.230 nan 0.000 0.508 306 Q N -0.448 119.450 119.800 0.163 0.000 2.350 306 Q HA 0.196 4.537 4.340 0.001 0.000 0.225 306 Q C 2.173 178.267 176.000 0.158 0.000 0.878 306 Q CA 0.553 56.454 55.803 0.164 0.000 0.935 306 Q CB 0.512 29.354 28.738 0.173 0.000 1.099 306 Q HN 0.399 nan 8.270 nan 0.000 0.527 307 A N 1.452 124.337 122.820 0.108 0.000 1.870 307 A HA -0.329 3.992 4.320 0.001 0.000 0.219 307 A C 2.227 179.865 177.584 0.091 0.000 1.286 307 A CA 2.459 54.543 52.037 0.078 0.000 0.682 307 A CB -1.119 17.907 19.000 0.044 0.000 0.844 307 A HN 0.308 nan 8.150 nan 0.000 0.460 308 S N -0.362 115.391 115.700 0.088 0.000 2.370 308 S HA -0.055 4.415 4.470 0.001 0.000 0.226 308 S C 2.294 176.972 174.600 0.130 0.000 1.033 308 S CA 1.444 59.699 58.200 0.092 0.000 1.011 308 S CB -0.670 62.577 63.200 0.078 0.000 0.852 308 S HN 0.911 nan 8.310 nan 0.000 0.457 309 A N 1.538 124.457 122.820 0.165 0.000 1.865 309 A HA -0.111 4.210 4.320 0.001 0.000 0.217 309 A C 2.140 179.887 177.584 0.271 0.000 1.191 309 A CA 1.661 53.825 52.037 0.210 0.000 0.623 309 A CB -0.888 18.239 19.000 0.212 0.000 0.826 309 A HN 0.423 nan 8.150 nan 0.000 0.444 310 L N -0.050 121.331 121.223 0.262 0.000 2.042 310 L HA -0.180 4.160 4.340 0.001 0.000 0.210 310 L C 2.346 179.328 176.870 0.188 0.000 1.076 310 L CA 2.716 57.692 54.840 0.227 0.000 0.749 310 L CB -0.462 41.645 42.059 0.080 0.000 0.893 310 L HN 0.501 nan 8.230 nan 0.000 0.432 311 K N -0.924 119.552 120.400 0.127 0.000 2.057 311 K HA -0.107 4.214 4.320 0.001 0.000 0.206 311 K C 1.959 178.618 176.600 0.099 0.000 1.050 311 K CA 1.141 57.474 56.287 0.077 0.000 0.935 311 K CB -0.194 32.340 32.500 0.055 0.000 0.715 311 K HN 0.421 nan 8.250 nan 0.000 0.439 312 A N 0.413 123.322 122.820 0.147 0.000 2.015 312 A HA -0.157 4.164 4.320 0.001 0.000 0.219 312 A C 1.798 179.517 177.584 0.226 0.000 1.163 312 A CA 1.123 53.253 52.037 0.155 0.000 0.646 312 A CB -0.775 18.317 19.000 0.155 0.000 0.806 312 A HN 0.709 nan 8.150 nan 0.000 0.448 313 W N 0.260 121.604 121.300 0.074 0.000 2.413 313 W HA 0.170 4.831 4.660 0.001 0.000 0.315 313 W C 1.582 178.136 176.519 0.057 0.000 1.186 313 W CA 1.714 59.117 57.345 0.097 0.000 1.326 313 W CB -0.716 28.829 29.460 0.141 0.000 1.153 313 W HN 0.681 nan 8.180 nan 0.000 0.489 314 G N 0.008 108.701 108.800 -0.178 0.000 2.233 314 G HA2 -0.111 3.850 3.960 0.001 0.000 0.270 314 G HA3 -0.111 3.850 3.960 0.001 0.000 0.270 314 G C 1.309 175.740 174.900 -0.782 0.000 1.011 314 G CA 1.231 46.098 45.100 -0.389 0.000 0.762 314 G HN 1.592 nan 8.290 nan 0.000 0.511 315 G N -1.566 106.143 108.800 -1.818 0.000 2.184 315 G HA2 -0.288 3.672 3.960 0.001 0.000 0.264 315 G HA3 -0.288 3.672 3.960 0.001 0.000 0.264 315 G C 0.444 174.852 174.900 -0.820 0.000 0.975 315 G CA 1.040 45.081 45.100 -1.765 0.000 0.642 315 G HN 1.051 nan 8.290 nan 0.000 0.536 316 K N 0.836 120.899 120.400 -0.561 0.000 2.285 316 K HA 0.373 4.693 4.320 0.001 0.000 0.286 316 K C 1.257 177.981 176.600 0.206 0.000 1.072 316 K CA -0.410 55.811 56.287 -0.110 0.000 0.913 316 K CB 1.377 33.844 32.500 -0.054 0.000 1.067 316 K HN 0.328 nan 8.250 nan 0.000 0.479 317 K N 1.633 122.124 120.400 0.152 0.000 2.147 317 K HA -0.176 4.145 4.320 0.001 0.000 0.205 317 K C 1.464 178.230 176.600 0.276 0.000 1.049 317 K CA 1.335 57.755 56.287 0.222 0.000 0.936 317 K CB 0.272 32.754 32.500 -0.030 0.000 0.722 317 K HN 0.581 nan 8.250 nan 0.000 0.446 318 E N 0.817 121.121 120.200 0.173 0.000 2.418 318 E HA -0.146 4.204 4.350 0.001 0.000 0.197 318 E C 0.279 176.982 176.600 0.172 0.000 1.026 318 E CA 0.993 57.481 56.400 0.146 0.000 0.862 318 E CB -0.260 29.493 29.700 0.088 0.000 0.799 318 E HN 0.255 nan 8.360 nan 0.000 0.518 319 N N 0.780 119.622 118.700 0.237 0.000 2.295 319 N HA 0.085 4.825 4.740 0.001 0.000 0.221 319 N C 1.013 176.698 175.510 0.293 0.000 1.129 319 N CA -0.145 53.050 53.050 0.242 0.000 0.836 319 N CB 0.359 38.990 38.487 0.240 0.000 1.040 319 N HN 0.055 nan 8.380 nan 0.000 0.494 320 L N 0.797 122.186 121.223 0.277 0.000 1.955 320 L HA -0.159 4.182 4.340 0.001 0.000 0.213 320 L C 1.840 178.780 176.870 0.116 0.000 1.072 320 L CA 1.897 56.853 54.840 0.194 0.000 0.755 320 L CB -0.242 41.923 42.059 0.176 0.000 0.888 320 L HN -0.012 nan 8.230 nan 0.000 0.432 321 K N 0.041 120.503 120.400 0.104 0.000 2.044 321 K HA -0.175 4.146 4.320 0.001 0.000 0.210 321 K C 2.111 178.763 176.600 0.086 0.000 1.049 321 K CA 1.673 58.007 56.287 0.078 0.000 0.927 321 K CB -1.073 31.469 32.500 0.070 0.000 0.713 321 K HN 0.539 nan 8.250 nan 0.000 0.443 322 A N 1.402 124.285 122.820 0.105 0.000 1.883 322 A HA -0.125 4.196 4.320 0.001 0.000 0.217 322 A C 2.465 180.122 177.584 0.122 0.000 1.186 322 A CA 2.371 54.471 52.037 0.105 0.000 0.624 322 A CB -0.719 18.347 19.000 0.111 0.000 0.822 322 A HN 0.337 nan 8.150 nan 0.000 0.444 323 A N -0.693 122.222 122.820 0.157 0.000 1.858 323 A HA -0.235 4.085 4.320 0.001 0.000 0.216 323 A C 2.125 179.790 177.584 0.134 0.000 1.190 323 A CA 1.713 53.855 52.037 0.174 0.000 0.617 323 A CB -0.741 18.393 19.000 0.224 0.000 0.827 323 A HN 0.646 nan 8.150 nan 0.000 0.443 324 Q N -1.143 118.713 119.800 0.093 0.000 2.181 324 Q HA -0.248 4.093 4.340 0.001 0.000 0.205 324 Q C 2.047 178.123 176.000 0.126 0.000 0.980 324 Q CA 1.612 57.478 55.803 0.106 0.000 0.862 324 Q CB -0.172 28.599 28.738 0.055 0.000 0.905 324 Q HN 0.718 nan 8.270 nan 0.000 0.429 325 E N 0.891 121.144 120.200 0.089 0.000 2.110 325 E HA -0.188 4.163 4.350 0.001 0.000 0.193 325 E C 1.718 178.354 176.600 0.060 0.000 0.988 325 E CA 1.080 57.516 56.400 0.060 0.000 0.804 325 E CB 0.118 29.851 29.700 0.054 0.000 0.745 325 E HN 0.228 nan 8.360 nan 0.000 0.458 326 E N -0.605 119.651 120.200 0.094 0.000 2.106 326 E HA -0.182 4.168 4.350 0.001 0.000 0.192 326 E C 1.937 178.603 176.600 0.109 0.000 0.984 326 E CA 0.930 57.386 56.400 0.094 0.000 0.806 326 E CB -0.565 29.204 29.700 0.115 0.000 0.750 326 E HN 0.428 nan 8.360 nan 0.000 0.458 327 Y N 1.780 122.087 120.300 0.013 0.000 2.133 327 Y HA -0.191 4.360 4.550 0.001 0.000 0.287 327 Y C 2.249 178.139 175.900 -0.017 0.000 1.134 327 Y CA 1.053 59.150 58.100 -0.005 0.000 1.133 327 Y CB -0.587 37.856 38.460 -0.028 0.000 0.987 327 Y HN -0.206 nan 8.280 nan 0.000 0.502 328 V N 1.361 121.121 119.914 -0.256 0.000 2.324 328 V HA -0.362 3.758 4.120 0.001 0.000 0.250 328 V C 2.340 178.295 176.094 -0.232 0.000 1.060 328 V CA 2.431 64.530 62.300 -0.335 0.000 1.042 328 V CB -0.707 31.035 31.823 -0.134 0.000 0.650 328 V HN 0.377 nan 8.190 nan 0.000 0.450 329 K N -0.375 119.952 120.400 -0.120 0.000 2.057 329 K HA -0.161 4.160 4.320 0.001 0.000 0.207 329 K C 2.403 178.931 176.600 -0.119 0.000 1.049 329 K CA 1.201 57.441 56.287 -0.079 0.000 0.931 329 K CB -0.249 32.238 32.500 -0.021 0.000 0.714 329 K HN 0.285 nan 8.250 nan 0.000 0.440 330 R N 0.450 120.869 120.500 -0.134 0.000 2.115 330 R HA 0.008 4.349 4.340 0.001 0.000 0.230 330 R C 2.196 178.328 176.300 -0.280 0.000 1.111 330 R CA 1.254 57.255 56.100 -0.165 0.000 0.976 330 R CB -0.926 29.332 30.300 -0.070 0.000 0.870 330 R HN 0.236 nan 8.270 nan 0.000 0.445 331 A N 1.101 123.715 122.820 -0.343 0.000 1.930 331 A HA -0.053 4.268 4.320 0.001 0.000 0.217 331 A C 2.346 179.775 177.584 -0.258 0.000 1.175 331 A CA 0.962 52.789 52.037 -0.350 0.000 0.627 331 A CB -0.479 18.234 19.000 -0.478 0.000 0.815 331 A HN 0.175 nan 8.150 nan 0.000 0.443 332 L N -0.866 120.230 121.223 -0.212 0.000 2.056 332 L HA -0.164 4.176 4.340 0.001 0.000 0.207 332 L C 3.126 179.908 176.870 -0.147 0.000 1.078 332 L CA 1.017 55.779 54.840 -0.130 0.000 0.749 332 L CB -0.605 41.404 42.059 -0.083 0.000 0.901 332 L HN 0.435 nan 8.230 nan 0.000 0.433 333 A N 0.338 123.025 122.820 -0.221 0.000 1.877 333 A HA -0.214 4.106 4.320 0.001 0.000 0.216 333 A C 2.054 179.283 177.584 -0.591 0.000 1.186 333 A CA 1.922 53.703 52.037 -0.427 0.000 0.620 333 A CB -0.601 18.073 19.000 -0.544 0.000 0.822 333 A HN 0.444 nan 8.150 nan 0.000 0.443 334 N N -0.202 118.167 118.700 -0.553 0.000 2.309 334 N HA -0.101 4.639 4.740 0.001 0.000 0.182 334 N C 1.951 177.278 175.510 -0.304 0.000 1.018 334 N CA 1.300 53.971 53.050 -0.632 0.000 0.876 334 N CB -0.272 37.447 38.487 -1.280 0.000 0.972 334 N HN 0.501 nan 8.380 nan 0.000 0.434 335 S N 0.792 116.401 115.700 -0.151 0.000 2.383 335 S HA 0.054 4.525 4.470 0.001 0.000 0.227 335 S C 1.961 176.584 174.600 0.037 0.000 1.026 335 S CA 0.534 58.772 58.200 0.063 0.000 0.981 335 S CB -0.032 63.188 63.200 0.034 0.000 0.818 335 S HN 0.213 nan 8.310 nan 0.000 0.472 336 L N 0.788 122.005 121.223 -0.011 0.000 2.131 336 L HA 0.074 4.414 4.340 0.001 0.000 0.206 336 L C 2.947 179.858 176.870 0.070 0.000 1.087 336 L CA 0.960 55.832 54.840 0.053 0.000 0.767 336 L CB -0.681 41.455 42.059 0.128 0.000 0.917 336 L HN 0.393 nan 8.230 nan 0.000 0.441 337 A N 0.249 123.062 122.820 -0.011 0.000 1.902 337 A HA -0.251 4.070 4.320 0.001 0.000 0.217 337 A C 2.286 179.914 177.584 0.074 0.000 1.181 337 A CA 1.647 53.697 52.037 0.022 0.000 0.623 337 A CB -1.118 17.811 19.000 -0.119 0.000 0.818 337 A HN 0.701 nan 8.150 nan 0.000 0.443 338 C N -1.536 117.824 119.300 0.099 0.000 2.525 338 C HA 0.272 4.733 4.460 0.001 0.000 0.279 338 C C 1.555 176.600 174.990 0.093 0.000 1.437 338 C CA 0.416 59.513 59.018 0.131 0.000 1.704 338 C CB -1.748 26.099 27.740 0.177 0.000 1.672 338 C HN 0.619 nan 8.230 nan 0.000 0.582 339 Q N 0.040 119.888 119.800 0.080 0.000 2.185 339 Q HA 0.273 4.614 4.340 0.001 0.000 0.234 339 Q C 1.428 177.465 176.000 0.062 0.000 0.819 339 Q CA 0.453 56.293 55.803 0.063 0.000 0.961 339 Q CB 0.856 29.626 28.738 0.054 0.000 1.140 339 Q HN 0.710 nan 8.270 nan 0.000 0.492 340 G N 2.375 111.220 108.800 0.075 0.000 2.198 340 G HA2 -0.300 3.661 3.960 0.001 0.000 0.257 340 G HA3 -0.300 3.661 3.960 0.001 0.000 0.257 340 G C 0.226 175.167 174.900 0.067 0.000 1.042 340 G CA 0.546 45.688 45.100 0.071 0.000 0.791 340 G HN 0.257 nan 8.290 nan 0.000 0.502 341 K N -0.867 119.585 120.400 0.087 0.000 2.646 341 K HA 0.282 4.603 4.320 0.001 0.000 0.206 341 K C -0.282 176.389 176.600 0.119 0.000 1.069 341 K CA -0.575 55.758 56.287 0.075 0.000 1.067 341 K CB 0.910 33.446 32.500 0.060 0.000 0.807 341 K HN 0.352 nan 8.250 nan 0.000 0.482 342 Y N 1.873 122.166 120.300 -0.012 0.000 2.341 342 Y HA 0.299 4.850 4.550 0.001 0.000 0.337 342 Y C -0.534 175.349 175.900 -0.029 0.000 1.014 342 Y CA -0.602 57.484 58.100 -0.024 0.000 1.111 342 Y CB 1.435 39.877 38.460 -0.031 0.000 1.194 342 Y HN 0.055 nan 8.280 nan 0.000 0.462 343 T N 5.247 119.347 114.554 -0.757 0.000 3.186 343 T HA 0.486 4.837 4.350 0.001 0.000 0.320 343 T C -2.422 171.830 174.700 -0.746 0.000 0.955 343 T CA -1.492 60.243 62.100 -0.607 0.000 1.030 343 T CB 0.771 69.478 68.868 -0.268 0.000 1.013 343 T HN 0.432 nan 8.240 nan 0.000 0.454 360 N N 0.633 119.279 118.700 -0.090 0.000 2.398 360 N HA 0.073 4.813 4.740 0.001 0.000 0.188 360 N C 1.009 176.540 175.510 0.034 0.000 1.122 360 N CA 0.329 53.366 53.050 -0.022 0.000 0.866 360 N CB -0.249 38.123 38.487 -0.191 0.000 0.970 360 N HN 0.500 nan 8.380 nan 0.000 0.462 361 H N -0.301 118.875 119.070 0.177 0.000 2.551 361 H HA 0.304 4.861 4.556 0.001 0.000 0.266 361 H C 1.215 176.612 175.328 0.115 0.000 0.977 361 H CA 0.745 56.870 56.048 0.128 0.000 1.163 361 H CB 0.172 29.982 29.762 0.080 0.000 1.381 361 H HN 0.493 nan 8.280 nan 0.000 0.581 362 A N 0.001 122.938 122.820 0.195 0.000 2.251 362 A HA 0.122 4.443 4.320 0.001 0.000 0.209 362 A C 0.130 177.616 177.584 -0.163 0.000 1.187 362 A CA 0.003 52.040 52.037 0.000 0.000 0.823 362 A CB -0.168 18.776 19.000 -0.093 0.000 0.846 362 A HN 0.151 nan 8.150 nan 0.000 0.486 363 Y N 0.000 120.340 120.300 0.066 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 363 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 363 Y CB 0.000 38.486 38.460 0.043 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758