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 1ewd_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIMVDK 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 KYTSSGQAGA DATA SEQUENCE AASESLFISN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.333 177.300 0.055 0.000 1.155 1 P CA 0.000 63.152 63.100 0.087 0.000 0.800 1 P CB 0.000 31.751 31.700 0.085 0.000 0.726 2 H N 0.473 119.581 119.070 0.063 0.000 2.539 2 H HA 0.405 4.962 4.556 0.001 0.000 0.332 2 H C 0.327 175.662 175.328 0.010 0.000 1.031 2 H CA -0.134 55.930 56.048 0.028 0.000 1.206 2 H CB 2.133 31.934 29.762 0.066 0.000 1.446 2 H HN 0.550 nan 8.280 nan 0.000 0.496 3 S N 2.998 118.652 115.700 -0.076 0.000 2.576 3 S HA 0.055 4.526 4.470 0.001 0.000 0.272 3 S C -0.081 174.334 174.600 -0.308 0.000 1.352 3 S CA -0.075 58.051 58.200 -0.124 0.000 1.021 3 S CB 0.675 63.793 63.200 -0.137 0.000 0.887 3 S HN 0.778 nan 8.310 nan 0.000 0.542 4 H N 0.415 119.423 119.070 -0.102 0.000 2.838 4 H HA 0.298 4.855 4.556 0.001 0.000 0.234 4 H C -2.550 172.708 175.328 -0.117 0.000 1.397 4 H CA -0.932 55.065 56.048 -0.085 0.000 1.470 4 H CB 0.054 29.769 29.762 -0.079 0.000 1.974 4 H HN 0.636 nan 8.280 nan 0.000 0.625 5 P HA -0.073 nan 4.420 nan 0.000 0.257 5 P C 0.607 177.887 177.300 -0.033 0.000 1.153 5 P CA 0.385 63.454 63.100 -0.052 0.000 0.762 5 P CB 1.017 32.683 31.700 -0.056 0.000 0.743 6 A N 4.443 127.241 122.820 -0.037 0.000 2.030 6 A HA 0.153 4.474 4.320 0.001 0.000 0.215 6 A C 1.103 178.669 177.584 -0.030 0.000 1.164 6 A CA 0.588 52.617 52.037 -0.015 0.000 0.697 6 A CB -0.022 18.989 19.000 0.018 0.000 0.827 6 A HN 0.555 nan 8.150 nan 0.000 0.457 7 L N 0.099 121.286 121.223 -0.061 0.000 2.341 7 L HA 0.446 4.786 4.340 0.001 0.000 0.267 7 L C 0.290 177.093 176.870 -0.112 0.000 1.009 7 L CA -0.794 53.988 54.840 -0.097 0.000 0.819 7 L CB 2.204 44.163 42.059 -0.166 0.000 1.323 7 L HN 0.246 nan 8.230 nan 0.000 0.425 8 T N -2.421 112.073 114.554 -0.101 0.000 2.927 8 T HA 0.363 4.714 4.350 0.001 0.000 0.281 8 T C -2.112 172.520 174.700 -0.114 0.000 0.998 8 T CA -1.920 60.127 62.100 -0.087 0.000 1.019 8 T CB 1.733 70.567 68.868 -0.057 0.000 1.061 8 T HN 0.282 nan 8.240 nan 0.000 0.518 9 P HA -0.088 nan 4.420 nan 0.000 0.217 9 P C 1.031 178.288 177.300 -0.072 0.000 1.148 9 P CA 1.119 64.168 63.100 -0.085 0.000 0.828 9 P CB 0.077 31.746 31.700 -0.052 0.000 0.783 10 E N -0.869 119.297 120.200 -0.056 0.000 2.076 10 E HA -0.128 4.222 4.350 0.001 0.000 0.190 10 E C 2.135 178.711 176.600 -0.040 0.000 0.979 10 E CA 0.965 57.343 56.400 -0.036 0.000 0.807 10 E CB -0.721 28.965 29.700 -0.024 0.000 0.761 10 E HN 0.358 nan 8.360 nan 0.000 0.454 11 Q N 0.652 120.416 119.800 -0.060 0.000 2.084 11 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 11 Q C 1.933 177.886 176.000 -0.077 0.000 0.978 11 Q CA 1.352 57.122 55.803 -0.056 0.000 0.844 11 Q CB -0.136 28.563 28.738 -0.066 0.000 0.898 11 Q HN 0.147 nan 8.270 nan 0.000 0.426 12 K N 0.410 120.698 120.400 -0.187 0.000 2.097 12 K HA -0.110 4.210 4.320 0.001 0.000 0.206 12 K C 2.078 178.680 176.600 0.003 0.000 1.049 12 K CA 0.748 56.834 56.287 -0.334 0.000 0.933 12 K CB 0.055 32.125 32.500 -0.716 0.000 0.717 12 K HN -0.053 nan 8.250 nan 0.000 0.442 13 K N 1.358 121.757 120.400 -0.002 0.000 1.991 13 K HA -0.210 4.111 4.320 0.001 0.000 0.212 13 K C 2.092 178.736 176.600 0.073 0.000 1.049 13 K CA 1.558 57.874 56.287 0.049 0.000 0.932 13 K CB -0.269 32.240 32.500 0.015 0.000 0.717 13 K HN 0.276 nan 8.250 nan 0.000 0.441 14 E N 0.662 120.892 120.200 0.050 0.000 2.070 14 E HA -0.198 4.153 4.350 0.001 0.000 0.197 14 E C 2.218 178.872 176.600 0.089 0.000 1.004 14 E CA 1.160 57.594 56.400 0.057 0.000 0.805 14 E CB -0.072 29.652 29.700 0.040 0.000 0.744 14 E HN 0.192 nan 8.360 nan 0.000 0.451 15 L N 0.294 121.586 121.223 0.115 0.000 1.989 15 L HA -0.204 4.137 4.340 0.001 0.000 0.211 15 L C 2.864 179.836 176.870 0.169 0.000 1.071 15 L CA 1.419 56.350 54.840 0.151 0.000 0.749 15 L CB -0.668 41.524 42.059 0.222 0.000 0.890 15 L HN 0.207 nan 8.230 nan 0.000 0.431 16 S N -0.356 115.494 115.700 0.249 0.000 2.353 16 S HA -0.220 4.251 4.470 0.001 0.000 0.222 16 S C 1.636 176.424 174.600 0.313 0.000 1.035 16 S CA 1.705 60.072 58.200 0.279 0.000 1.025 16 S CB -0.262 63.126 63.200 0.313 0.000 0.902 16 S HN 0.388 nan 8.310 nan 0.000 0.440 17 D N 1.302 121.813 120.400 0.184 0.000 2.127 17 D HA -0.136 4.504 4.640 0.001 0.000 0.190 17 D C 1.949 178.313 176.300 0.106 0.000 1.000 17 D CA 1.660 55.733 54.000 0.122 0.000 0.839 17 D CB -0.676 40.162 40.800 0.062 0.000 0.955 17 D HN 0.467 nan 8.370 nan 0.000 0.446 18 I N 1.342 121.956 120.570 0.072 0.000 2.151 18 I HA -0.327 3.844 4.170 0.001 0.000 0.243 18 I C 2.568 178.665 176.117 -0.033 0.000 1.080 18 I CA 1.414 62.731 61.300 0.029 0.000 1.339 18 I CB -0.301 37.728 38.000 0.049 0.000 1.039 18 I HN -0.052 nan 8.210 nan 0.000 0.409 19 A N 0.143 122.942 122.820 -0.035 0.000 1.877 19 A HA -0.268 4.052 4.320 0.001 0.000 0.216 19 A C 2.060 179.534 177.584 -0.184 0.000 1.186 19 A CA 1.956 53.902 52.037 -0.152 0.000 0.620 19 A CB -1.159 17.731 19.000 -0.183 0.000 0.822 19 A HN 0.486 nan 8.150 nan 0.000 0.443 20 H N -0.732 118.295 119.070 -0.071 0.000 2.521 20 H HA 0.027 4.584 4.556 0.001 0.000 0.286 20 H C 2.268 177.551 175.328 -0.075 0.000 1.034 20 H CA 1.279 57.289 56.048 -0.063 0.000 1.278 20 H CB 0.080 29.820 29.762 -0.036 0.000 1.386 20 H HN 0.424 nan 8.280 nan 0.000 0.567 21 R N -0.112 120.399 120.500 0.019 0.000 2.100 21 R HA 0.027 4.367 4.340 0.001 0.000 0.220 21 R C 2.005 178.248 176.300 -0.096 0.000 1.091 21 R CA 0.950 57.035 56.100 -0.025 0.000 0.986 21 R CB -0.017 30.272 30.300 -0.019 0.000 0.888 21 R HN 0.338 nan 8.270 nan 0.000 0.444 22 I N 1.249 121.714 120.570 -0.174 0.000 2.179 22 I HA -0.190 3.981 4.170 0.001 0.000 0.242 22 I C 2.088 178.053 176.117 -0.253 0.000 1.088 22 I CA 1.290 62.425 61.300 -0.275 0.000 1.357 22 I CB -0.247 37.477 38.000 -0.460 0.000 1.051 22 I HN 0.018 nan 8.210 nan 0.000 0.409 23 V N -0.951 118.832 119.914 -0.218 0.000 3.577 23 V HA 0.446 4.567 4.120 0.001 0.000 0.294 23 V C 1.085 177.113 176.094 -0.111 0.000 1.317 23 V CA -0.549 61.636 62.300 -0.192 0.000 1.169 23 V CB -1.353 30.353 31.823 -0.195 0.000 1.011 23 V HN 0.199 nan 8.190 nan 0.000 0.426 24 A N 1.571 124.342 122.820 -0.081 0.000 2.561 24 A HA 0.358 4.678 4.320 0.001 0.000 0.234 24 A C -1.795 175.769 177.584 -0.033 0.000 1.055 24 A CA -0.580 51.437 52.037 -0.033 0.000 0.756 24 A CB -0.834 18.151 19.000 -0.026 0.000 0.986 24 A HN 0.496 nan 8.150 nan 0.000 0.505 25 P HA 0.075 nan 4.420 nan 0.000 0.255 25 P C 1.061 178.364 177.300 0.005 0.000 1.151 25 P CA 2.337 65.440 63.100 0.004 0.000 0.767 25 P CB 0.073 31.780 31.700 0.011 0.000 0.736 26 G N 2.148 110.959 108.800 0.018 0.000 2.176 26 G HA2 -0.250 3.710 3.960 0.001 0.000 0.253 26 G HA3 -0.250 3.710 3.960 0.001 0.000 0.253 26 G C 0.068 174.991 174.900 0.038 0.000 0.979 26 G CA -0.128 44.996 45.100 0.040 0.000 0.641 26 G HN 0.529 nan 8.290 nan 0.000 0.530 27 K N -0.031 120.348 120.400 -0.034 0.000 2.166 27 K HA 0.698 5.019 4.320 0.001 0.000 0.245 27 K C 0.542 176.935 176.600 -0.347 0.000 0.967 27 K CA -0.208 56.011 56.287 -0.114 0.000 0.863 27 K CB 2.020 34.448 32.500 -0.119 0.000 1.107 27 K HN 0.370 nan 8.250 nan 0.000 0.436 28 G N 0.752 109.179 108.800 -0.621 0.000 2.870 28 G HA2 0.616 4.577 3.960 0.001 0.000 0.299 28 G HA3 0.616 4.577 3.960 0.001 0.000 0.299 28 G C -1.300 173.121 174.900 -0.800 0.000 1.324 28 G CA -0.787 43.516 45.100 -1.329 0.000 0.808 28 G HN 0.439 nan 8.290 nan 0.000 0.535 29 I N 0.424 120.536 120.570 -0.763 0.000 2.433 29 I HA 0.359 4.529 4.170 0.001 0.000 0.292 29 I C -1.007 175.096 176.117 -0.025 0.000 1.001 29 I CA -0.745 60.399 61.300 -0.260 0.000 1.119 29 I CB 2.107 40.009 38.000 -0.163 0.000 1.289 29 I HN 0.269 nan 8.210 nan 0.000 0.438 30 L N 6.670 127.940 121.223 0.078 0.000 2.260 30 L HA 0.577 4.918 4.340 0.001 0.000 0.289 30 L C 0.218 177.154 176.870 0.111 0.000 1.057 30 L CA -0.039 54.889 54.840 0.147 0.000 0.811 30 L CB 0.995 43.135 42.059 0.136 0.000 1.184 30 L HN 0.687 nan 8.230 nan 0.000 0.429 31 A N 4.972 127.872 122.820 0.133 0.000 2.527 31 A HA 0.647 4.968 4.320 0.001 0.000 0.313 31 A C 0.669 178.288 177.584 0.058 0.000 1.410 31 A CA 0.181 52.282 52.037 0.106 0.000 1.060 31 A CB -0.145 18.939 19.000 0.140 0.000 1.137 31 A HN 1.041 nan 8.150 nan 0.000 0.542 32 A N 2.675 125.504 122.820 0.015 0.000 2.630 32 A HA 0.363 4.684 4.320 0.001 0.000 0.290 32 A C 0.443 178.038 177.584 0.017 0.000 1.267 32 A CA 0.208 52.227 52.037 -0.030 0.000 0.950 32 A CB -0.148 18.780 19.000 -0.120 0.000 1.144 32 A HN 0.695 nan 8.150 nan 0.000 0.527 33 D N -0.210 120.223 120.400 0.056 0.000 2.690 33 D HA 0.169 4.809 4.640 0.001 0.000 0.236 33 D C -0.359 176.009 176.300 0.114 0.000 1.218 33 D CA -0.164 53.910 54.000 0.124 0.000 0.829 33 D CB -0.298 40.563 40.800 0.102 0.000 1.009 33 D HN 0.261 nan 8.370 nan 0.000 0.482 34 E N 0.621 120.834 120.200 0.022 0.000 2.324 34 E HA 0.207 4.557 4.350 0.001 0.000 0.271 34 E C 0.400 176.800 176.600 -0.333 0.000 1.028 34 E CA -0.262 56.098 56.400 -0.066 0.000 0.890 34 E CB 0.803 30.486 29.700 -0.028 0.000 1.004 34 E HN 0.322 nan 8.360 nan 0.000 0.431 35 S N 1.779 117.239 115.700 -0.399 0.000 2.589 35 S HA 0.027 4.498 4.470 0.001 0.000 0.265 35 S C 1.091 175.313 174.600 -0.630 0.000 1.342 35 S CA -0.375 57.290 58.200 -0.891 0.000 1.005 35 S CB 1.073 64.112 63.200 -0.268 0.000 0.909 35 S HN 0.527 nan 8.310 nan 0.000 0.555 36 T N 1.801 115.964 114.554 -0.650 0.000 2.721 36 T HA -0.102 4.248 4.350 0.001 0.000 0.268 36 T C 1.908 176.526 174.700 -0.135 0.000 1.038 36 T CA 1.876 63.817 62.100 -0.265 0.000 1.145 36 T CB -1.090 67.716 68.868 -0.104 0.000 0.858 36 T HN 0.877 nan 8.240 nan 0.000 0.459 37 G N 0.659 109.390 108.800 -0.115 0.000 2.396 37 G HA2 -0.107 3.854 3.960 0.001 0.000 0.214 37 G HA3 -0.107 3.854 3.960 0.001 0.000 0.214 37 G C 1.877 176.754 174.900 -0.039 0.000 1.166 37 G CA 0.772 45.841 45.100 -0.052 0.000 0.793 37 G HN 0.506 nan 8.290 nan 0.000 0.533 38 S N 0.553 116.216 115.700 -0.062 0.000 2.356 38 S HA -0.119 4.351 4.470 0.001 0.000 0.223 38 S C 2.202 176.789 174.600 -0.021 0.000 1.032 38 S CA 1.028 59.212 58.200 -0.028 0.000 1.005 38 S CB -0.220 62.960 63.200 -0.033 0.000 0.867 38 S HN 0.246 nan 8.310 nan 0.000 0.449 39 I N 2.030 122.568 120.570 -0.053 0.000 2.394 39 I HA -0.086 4.085 4.170 0.001 0.000 0.251 39 I C 2.271 178.381 176.117 -0.010 0.000 1.136 39 I CA 0.734 62.019 61.300 -0.024 0.000 1.425 39 I CB -0.759 37.224 38.000 -0.027 0.000 1.079 39 I HN 0.209 nan 8.210 nan 0.000 0.425 40 A N -0.033 122.781 122.820 -0.010 0.000 1.908 40 A HA -0.302 4.019 4.320 0.001 0.000 0.218 40 A C 2.460 180.068 177.584 0.040 0.000 1.181 40 A CA 2.107 54.153 52.037 0.015 0.000 0.627 40 A CB -0.689 18.317 19.000 0.009 0.000 0.818 40 A HN 0.461 nan 8.150 nan 0.000 0.445 41 K N -0.541 119.887 120.400 0.047 0.000 2.026 41 K HA -0.136 4.185 4.320 0.001 0.000 0.208 41 K C 2.324 178.932 176.600 0.014 0.000 1.048 41 K CA 1.421 57.747 56.287 0.066 0.000 0.929 41 K CB -0.169 32.369 32.500 0.063 0.000 0.713 41 K HN 0.464 nan 8.250 nan 0.000 0.439 42 R N 0.380 120.879 120.500 -0.002 0.000 2.092 42 R HA -0.063 4.278 4.340 0.001 0.000 0.231 42 R C 2.396 178.669 176.300 -0.046 0.000 1.119 42 R CA 1.089 57.173 56.100 -0.025 0.000 0.970 42 R CB -0.273 30.016 30.300 -0.017 0.000 0.864 42 R HN 0.224 nan 8.270 nan 0.000 0.440 43 L N 0.304 121.504 121.223 -0.038 0.000 2.093 43 L HA -0.163 4.178 4.340 0.001 0.000 0.208 43 L C 2.463 179.315 176.870 -0.031 0.000 1.085 43 L CA 1.028 55.849 54.840 -0.032 0.000 0.755 43 L CB -0.229 41.836 42.059 0.010 0.000 0.904 43 L HN 0.125 nan 8.230 nan 0.000 0.435 44 Q N -0.081 119.714 119.800 -0.008 0.000 2.297 44 Q HA -0.137 4.204 4.340 0.001 0.000 0.204 44 Q C 2.340 178.314 176.000 -0.044 0.000 0.962 44 Q CA 1.439 57.241 55.803 -0.002 0.000 0.879 44 Q CB -0.089 28.691 28.738 0.070 0.000 0.947 44 Q HN 0.531 nan 8.270 nan 0.000 0.462 45 S N -0.331 115.332 115.700 -0.061 0.000 2.419 45 S HA -0.149 4.321 4.470 0.001 0.000 0.233 45 S C 1.673 176.229 174.600 -0.074 0.000 1.016 45 S CA 1.192 59.341 58.200 -0.084 0.000 0.974 45 S CB -0.641 62.511 63.200 -0.080 0.000 0.786 45 S HN 0.607 nan 8.310 nan 0.000 0.492 46 I N -3.296 117.230 120.570 -0.073 0.000 3.860 46 I HA 0.578 4.749 4.170 0.001 0.000 0.319 46 I C 1.643 177.698 176.117 -0.104 0.000 1.279 46 I CA 0.239 61.488 61.300 -0.086 0.000 1.220 46 I CB -0.151 37.790 38.000 -0.099 0.000 1.027 46 I HN 0.416 nan 8.210 nan 0.000 0.428 47 G N 1.336 110.082 108.800 -0.089 0.000 2.238 47 G HA2 -0.216 3.745 3.960 0.001 0.000 0.217 47 G HA3 -0.216 3.745 3.960 0.001 0.000 0.217 47 G C 0.321 175.168 174.900 -0.087 0.000 0.996 47 G CA 0.088 45.139 45.100 -0.081 0.000 0.632 47 G HN 0.398 nan 8.290 nan 0.000 0.503 48 T N 2.086 116.569 114.554 -0.118 0.000 2.919 48 T HA 0.485 4.835 4.350 0.001 0.000 0.302 48 T C 0.295 174.971 174.700 -0.040 0.000 1.031 48 T CA 0.507 62.539 62.100 -0.113 0.000 1.127 48 T CB 1.460 70.219 68.868 -0.182 0.000 0.952 48 T HN 0.721 nan 8.240 nan 0.000 0.540 49 E N 1.852 122.041 120.200 -0.018 0.000 2.214 49 E HA 0.340 4.691 4.350 0.001 0.000 0.274 49 E C -0.343 176.275 176.600 0.030 0.000 0.977 49 E CA -1.061 55.344 56.400 0.008 0.000 0.827 49 E CB 0.753 30.456 29.700 0.005 0.000 1.130 49 E HN 0.430 nan 8.360 nan 0.000 0.394 50 N N 1.330 120.050 118.700 0.034 0.000 2.458 50 N HA 0.106 4.846 4.740 0.001 0.000 0.258 50 N C -1.260 174.280 175.510 0.050 0.000 1.219 50 N CA 0.730 53.807 53.050 0.045 0.000 0.902 50 N CB 0.989 39.494 38.487 0.030 0.000 1.076 50 N HN 0.635 nan 8.380 nan 0.000 0.455 51 T N 0.727 115.325 114.554 0.072 0.000 3.033 51 T HA 0.077 4.428 4.350 0.001 0.000 0.362 51 T C 0.459 175.220 174.700 0.102 0.000 1.723 51 T CA -0.600 61.545 62.100 0.075 0.000 1.110 51 T CB 0.570 69.478 68.868 0.067 0.000 1.515 51 T HN 0.643 nan 8.240 nan 0.000 0.484 52 E N 1.130 121.388 120.200 0.096 0.000 2.070 52 E HA -0.224 4.127 4.350 0.001 0.000 0.197 52 E C 1.475 178.160 176.600 0.143 0.000 1.004 52 E CA 2.118 58.587 56.400 0.116 0.000 0.805 52 E CB -0.026 29.734 29.700 0.100 0.000 0.744 52 E HN 0.618 nan 8.360 nan 0.000 0.451 53 E N 1.006 121.282 120.200 0.128 0.000 2.058 53 E HA -0.215 4.135 4.350 0.001 0.000 0.194 53 E C 1.613 178.352 176.600 0.231 0.000 0.997 53 E CA 2.045 58.536 56.400 0.151 0.000 0.801 53 E CB -0.419 29.341 29.700 0.100 0.000 0.746 53 E HN 0.355 nan 8.360 nan 0.000 0.450 54 N N -0.521 118.317 118.700 0.230 0.000 2.149 54 N HA -0.149 4.592 4.740 0.001 0.000 0.188 54 N C 1.950 177.676 175.510 0.361 0.000 1.019 54 N CA 0.986 54.245 53.050 0.347 0.000 0.857 54 N CB -0.069 38.594 38.487 0.293 0.000 0.997 54 N HN 0.128 nan 8.380 nan 0.000 0.426 55 R N 0.865 121.521 120.500 0.259 0.000 2.066 55 R HA -0.063 4.278 4.340 0.001 0.000 0.232 55 R C 2.363 178.810 176.300 0.245 0.000 1.131 55 R CA 0.798 57.040 56.100 0.236 0.000 0.955 55 R CB -0.267 30.137 30.300 0.173 0.000 0.851 55 R HN 0.232 nan 8.270 nan 0.000 0.432 56 R N 0.265 120.929 120.500 0.274 0.000 2.080 56 R HA -0.182 4.159 4.340 0.001 0.000 0.236 56 R C 2.151 178.649 176.300 0.329 0.000 1.137 56 R CA 1.676 57.988 56.100 0.353 0.000 0.943 56 R CB -0.383 30.088 30.300 0.285 0.000 0.846 56 R HN 0.124 nan 8.270 nan 0.000 0.431 57 F N 0.524 120.567 119.950 0.156 0.000 2.095 57 F HA -0.275 4.253 4.527 0.001 0.000 0.298 57 F C 2.073 177.814 175.800 -0.098 0.000 1.104 57 F CA 1.845 59.893 58.000 0.081 0.000 1.232 57 F CB -0.821 38.272 39.000 0.155 0.000 0.987 57 F HN 0.124 nan 8.300 nan 0.000 0.475 58 Y N 0.350 120.470 120.300 -0.300 0.000 2.145 58 Y HA -0.271 4.279 4.550 0.001 0.000 0.286 58 Y C 2.538 178.109 175.900 -0.547 0.000 1.145 58 Y CA 1.559 59.251 58.100 -0.680 0.000 1.148 58 Y CB -0.258 37.910 38.460 -0.488 0.000 0.981 58 Y HN -0.114 nan 8.280 nan 0.000 0.507 59 R N 0.570 120.782 120.500 -0.480 0.000 2.096 59 R HA -0.183 4.158 4.340 0.001 0.000 0.235 59 R C 2.392 178.239 176.300 -0.754 0.000 1.127 59 R CA 1.716 57.443 56.100 -0.621 0.000 0.968 59 R CB -0.727 29.351 30.300 -0.370 0.000 0.861 59 R HN 0.555 nan 8.270 nan 0.000 0.440 60 Q N 0.327 119.746 119.800 -0.636 0.000 2.050 60 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 60 Q C 2.022 177.686 176.000 -0.559 0.000 0.980 60 Q CA 1.705 57.166 55.803 -0.571 0.000 0.840 60 Q CB -0.230 28.387 28.738 -0.202 0.000 0.898 60 Q HN 0.417 nan 8.270 nan 0.000 0.424 61 L N 0.237 121.037 121.223 -0.705 0.000 1.997 61 L HA -0.268 4.072 4.340 0.001 0.000 0.216 61 L C 2.160 178.684 176.870 -0.577 0.000 1.074 61 L CA 1.360 55.792 54.840 -0.679 0.000 0.763 61 L CB -0.357 41.171 42.059 -0.884 0.000 0.890 61 L HN 0.342 nan 8.230 nan 0.000 0.434 62 L N -0.316 120.443 121.223 -0.772 0.000 2.017 62 L HA -0.217 4.124 4.340 0.001 0.000 0.208 62 L C 2.584 179.096 176.870 -0.597 0.000 1.073 62 L CA 1.809 56.087 54.840 -0.937 0.000 0.745 62 L CB -1.374 40.034 42.059 -1.085 0.000 0.894 62 L HN 0.415 nan 8.230 nan 0.000 0.432 63 L N -0.340 120.584 121.223 -0.499 0.000 2.275 63 L HA -0.116 4.224 4.340 0.001 0.000 0.215 63 L C 1.686 178.448 176.870 -0.179 0.000 1.119 63 L CA 1.276 55.925 54.840 -0.319 0.000 0.790 63 L CB -0.747 41.043 42.059 -0.447 0.000 0.919 63 L HN 0.399 nan 8.230 nan 0.000 0.443 64 T N -2.815 111.628 114.554 -0.183 0.000 3.243 64 T HA 0.532 4.882 4.350 0.001 0.000 0.264 64 T C 0.608 175.286 174.700 -0.037 0.000 1.000 64 T CA -0.199 61.846 62.100 -0.092 0.000 0.901 64 T CB 0.032 68.843 68.868 -0.095 0.000 1.083 64 T HN 0.153 nan 8.240 nan 0.000 0.559 65 A N 2.267 125.100 122.820 0.022 0.000 2.429 65 A HA 0.434 4.754 4.320 0.001 0.000 0.242 65 A C 0.476 178.079 177.584 0.031 0.000 1.088 65 A CA -0.465 51.617 52.037 0.076 0.000 0.784 65 A CB -0.264 18.871 19.000 0.225 0.000 1.038 65 A HN 0.785 nan 8.150 nan 0.000 0.501 66 D N -0.052 120.358 120.400 0.017 0.000 2.378 66 D HA 0.135 4.775 4.640 0.001 0.000 0.238 66 D C -0.055 176.243 176.300 -0.004 0.000 1.180 66 D CA 0.223 54.226 54.000 0.005 0.000 0.895 66 D CB 0.178 40.979 40.800 0.003 0.000 1.192 66 D HN 0.506 nan 8.370 nan 0.000 0.438 67 D N -0.566 119.833 120.400 -0.002 0.000 2.362 67 D HA -0.158 4.483 4.640 0.001 0.000 0.215 67 D C 1.585 177.877 176.300 -0.014 0.000 0.978 67 D CA 0.806 54.803 54.000 -0.005 0.000 0.921 67 D CB 0.039 40.839 40.800 -0.001 0.000 0.895 67 D HN 0.337 nan 8.370 nan 0.000 0.494 68 R N -0.045 120.441 120.500 -0.023 0.000 2.152 68 R HA -0.101 4.240 4.340 0.001 0.000 0.232 68 R C 2.257 178.527 176.300 -0.049 0.000 1.117 68 R CA 1.020 57.101 56.100 -0.032 0.000 0.981 68 R CB -0.187 30.091 30.300 -0.037 0.000 0.870 68 R HN 0.308 nan 8.270 nan 0.000 0.451 69 V N -0.929 118.946 119.914 -0.065 0.000 2.548 69 V HA -0.147 3.973 4.120 0.001 0.000 0.249 69 V C 1.269 177.340 176.094 -0.039 0.000 1.055 69 V CA 1.642 63.888 62.300 -0.090 0.000 1.065 69 V CB -0.492 31.258 31.823 -0.122 0.000 0.681 69 V HN 0.127 nan 8.190 nan 0.000 0.462 70 N N 1.995 120.684 118.700 -0.020 0.000 2.069 70 N HA -0.123 4.618 4.740 0.001 0.000 0.196 70 N C -0.627 174.878 175.510 -0.009 0.000 1.024 70 N CA 2.613 55.658 53.050 -0.008 0.000 0.869 70 N CB -1.895 36.589 38.487 -0.005 0.000 1.035 70 N HN 0.499 nan 8.380 nan 0.000 0.434 71 P HA 0.181 nan 4.420 nan 0.000 0.241 71 P C 0.392 177.692 177.300 0.001 0.000 1.191 71 P CA 0.512 63.609 63.100 -0.006 0.000 0.771 71 P CB 0.182 31.880 31.700 -0.003 0.000 0.929 72 C N -1.422 117.882 119.300 0.006 0.000 2.525 72 C HA 0.208 4.668 4.460 0.001 0.000 0.291 72 C C 1.113 176.132 174.990 0.048 0.000 1.351 72 C CA -0.145 58.902 59.018 0.048 0.000 1.771 72 C CB -0.461 27.305 27.740 0.043 0.000 2.177 72 C HN 0.083 nan 8.230 nan 0.000 0.510 73 I N 2.669 123.248 120.570 0.016 0.000 2.322 73 I HA 0.217 4.388 4.170 0.001 0.000 0.292 73 I C 1.378 177.467 176.117 -0.048 0.000 1.060 73 I CA 0.485 61.784 61.300 -0.002 0.000 1.309 73 I CB 0.190 38.216 38.000 0.042 0.000 1.415 73 I HN 0.355 nan 8.210 nan 0.000 0.492 74 G N 4.975 113.703 108.800 -0.120 0.000 2.595 74 G HA2 0.336 4.296 3.960 0.001 0.000 0.213 74 G HA3 0.336 4.296 3.960 0.001 0.000 0.213 74 G C 0.613 175.444 174.900 -0.115 0.000 1.141 74 G CA 0.323 45.344 45.100 -0.131 0.000 0.806 74 G HN 0.732 nan 8.290 nan 0.000 0.530 75 G N -1.340 107.405 108.800 -0.092 0.000 2.703 75 G HA2 0.469 4.430 3.960 0.001 0.000 0.294 75 G HA3 0.469 4.430 3.960 0.001 0.000 0.294 75 G C -2.104 172.887 174.900 0.150 0.000 1.451 75 G CA -0.377 44.752 45.100 0.048 0.000 0.869 75 G HN 0.363 nan 8.290 nan 0.000 0.516 76 V N 1.840 121.896 119.914 0.236 0.000 2.443 76 V HA 0.393 4.514 4.120 0.001 0.000 0.293 76 V C -0.026 176.104 176.094 0.061 0.000 1.021 76 V CA -0.565 61.805 62.300 0.117 0.000 0.848 76 V CB 1.315 33.148 31.823 0.015 0.000 0.998 76 V HN 0.663 nan 8.190 nan 0.000 0.424 77 I N 5.971 126.572 120.570 0.053 0.000 2.416 77 I HA 0.377 4.548 4.170 0.001 0.000 0.288 77 I C -0.146 175.924 176.117 -0.079 0.000 1.051 77 I CA 0.080 61.328 61.300 -0.087 0.000 1.375 77 I CB 0.588 38.592 38.000 0.006 0.000 1.407 77 I HN 0.358 nan 8.210 nan 0.000 0.516 78 L N 5.402 126.541 121.223 -0.140 0.000 2.304 78 L HA 0.554 4.895 4.340 0.001 0.000 0.268 78 L C -0.442 176.420 176.870 -0.014 0.000 1.010 78 L CA -0.809 53.991 54.840 -0.068 0.000 0.813 78 L CB 1.931 43.928 42.059 -0.104 0.000 1.315 78 L HN 0.437 nan 8.230 nan 0.000 0.445 79 F N -0.874 119.033 119.950 -0.071 0.000 2.378 79 F HA 0.205 4.732 4.527 0.001 0.000 0.325 79 F C 1.501 177.304 175.800 0.005 0.000 1.097 79 F CA -0.018 57.973 58.000 -0.015 0.000 1.079 79 F CB 1.033 40.053 39.000 0.034 0.000 1.240 79 F HN 0.530 nan 8.300 nan 0.000 0.519 80 H N 1.505 120.074 119.070 -0.834 0.000 2.321 80 H HA -0.237 4.320 4.556 0.001 0.000 0.295 80 H C 1.966 177.277 175.328 -0.028 0.000 1.102 80 H CA 2.765 58.565 56.048 -0.413 0.000 1.266 80 H CB 0.007 29.507 29.762 -0.436 0.000 1.363 80 H HN 0.776 nan 8.280 nan 0.000 0.492 81 E N -1.156 119.161 120.200 0.194 0.000 2.051 81 E HA -0.159 4.191 4.350 0.001 0.000 0.192 81 E C 2.054 178.786 176.600 0.220 0.000 0.991 81 E CA 1.658 58.245 56.400 0.312 0.000 0.799 81 E CB -0.499 29.456 29.700 0.425 0.000 0.748 81 E HN 0.357 nan 8.360 nan 0.000 0.449 82 T N 1.432 116.141 114.554 0.259 0.000 2.803 82 T HA -0.148 4.202 4.350 0.001 0.000 0.269 82 T C 1.743 176.547 174.700 0.173 0.000 1.052 82 T CA 1.234 63.504 62.100 0.283 0.000 1.136 82 T CB -0.303 68.722 68.868 0.261 0.000 0.864 82 T HN 0.109 nan 8.240 nan 0.000 0.467 83 L N 0.077 121.254 121.223 -0.076 0.000 2.131 83 L HA -0.068 4.273 4.340 0.001 0.000 0.210 83 L C 1.298 177.889 176.870 -0.465 0.000 1.092 83 L CA 1.684 56.320 54.840 -0.340 0.000 0.759 83 L CB -0.391 41.275 42.059 -0.656 0.000 0.903 83 L HN 0.305 nan 8.230 nan 0.000 0.435 84 Y N -1.022 119.222 120.300 -0.094 0.000 2.524 84 Y HA 0.290 4.841 4.550 0.001 0.000 0.266 84 Y C 0.925 176.730 175.900 -0.158 0.000 1.180 84 Y CA -0.570 57.466 58.100 -0.108 0.000 1.244 84 Y CB -0.271 38.128 38.460 -0.101 0.000 1.125 84 Y HN 0.257 nan 8.280 nan 0.000 0.524 85 Q N 0.544 120.240 119.800 -0.175 0.000 2.199 85 Q HA 0.433 4.774 4.340 0.001 0.000 0.232 85 Q C -0.501 174.974 176.000 -0.876 0.000 0.969 85 Q CA -0.640 54.878 55.803 -0.475 0.000 0.925 85 Q CB 1.475 29.911 28.738 -0.504 0.000 1.198 85 Q HN 0.130 nan 8.270 nan 0.000 0.494 86 K N -0.106 119.800 120.400 -0.824 0.000 2.375 86 K HA 0.590 4.911 4.320 0.001 0.000 0.249 86 K C -1.088 175.258 176.600 -0.425 0.000 0.942 86 K CA -0.606 55.328 56.287 -0.587 0.000 0.806 86 K CB 2.035 34.401 32.500 -0.223 0.000 1.227 86 K HN 0.668 nan 8.250 nan 0.000 0.430 87 A N 1.097 123.893 122.820 -0.041 0.000 2.327 87 A HA 0.053 4.374 4.320 0.001 0.000 0.255 87 A C 0.349 178.002 177.584 0.114 0.000 1.099 87 A CA 0.001 52.179 52.037 0.235 0.000 0.801 87 A CB 0.049 19.203 19.000 0.256 0.000 1.062 87 A HN 0.838 nan 8.150 nan 0.000 0.496 88 D N -0.012 120.476 120.400 0.145 0.000 2.228 88 D HA -0.167 4.474 4.640 0.001 0.000 0.203 88 D C 1.116 177.461 176.300 0.075 0.000 0.988 88 D CA 2.135 56.203 54.000 0.114 0.000 0.864 88 D CB -0.273 40.611 40.800 0.140 0.000 0.928 88 D HN 0.824 nan 8.370 nan 0.000 0.469 89 D N -1.904 118.538 120.400 0.070 0.000 2.328 89 D HA 0.206 4.847 4.640 0.001 0.000 0.226 89 D C 1.383 177.705 176.300 0.036 0.000 1.066 89 D CA 0.582 54.612 54.000 0.051 0.000 0.861 89 D CB 0.106 40.936 40.800 0.050 0.000 0.912 89 D HN 0.133 nan 8.370 nan 0.000 0.521 90 G N 0.564 109.381 108.800 0.029 0.000 2.176 90 G HA2 -0.356 3.605 3.960 0.001 0.000 0.253 90 G HA3 -0.356 3.605 3.960 0.001 0.000 0.253 90 G C 0.266 175.169 174.900 0.004 0.000 0.979 90 G CA -0.111 44.994 45.100 0.008 0.000 0.641 90 G HN 0.506 nan 8.290 nan 0.000 0.530 91 R N 1.763 122.278 120.500 0.024 0.000 2.234 91 R HA 0.446 4.787 4.340 0.001 0.000 0.324 91 R C -2.046 174.270 176.300 0.027 0.000 1.054 91 R CA -1.814 54.304 56.100 0.031 0.000 0.912 91 R CB 0.852 31.184 30.300 0.053 0.000 1.030 91 R HN 0.109 nan 8.270 nan 0.000 0.455 92 P HA -0.102 nan 4.420 nan 0.000 0.264 92 P C 0.387 177.738 177.300 0.085 0.000 1.193 92 P CA 0.103 63.182 63.100 -0.036 0.000 0.763 92 P CB 0.359 32.044 31.700 -0.024 0.000 0.810 93 F N 4.824 124.750 119.950 -0.040 0.000 2.082 93 F HA -0.195 4.332 4.527 0.001 0.000 0.298 93 F C -0.086 175.672 175.800 -0.070 0.000 1.091 93 F CA 1.910 59.873 58.000 -0.061 0.000 1.230 93 F CB -3.144 35.810 39.000 -0.077 0.000 0.983 93 F HN 0.399 nan 8.300 nan 0.000 0.485 94 P HA -0.182 nan 4.420 nan 0.000 0.220 94 P C 1.399 178.717 177.300 0.029 0.000 1.148 94 P CA 1.555 64.668 63.100 0.021 0.000 0.803 94 P CB -0.209 31.468 31.700 -0.039 0.000 0.782 95 Q N -0.399 119.427 119.800 0.044 0.000 2.123 95 Q HA -0.058 4.283 4.340 0.001 0.000 0.199 95 Q C 2.347 178.371 176.000 0.040 0.000 0.966 95 Q CA 1.095 56.921 55.803 0.037 0.000 0.845 95 Q CB -0.539 28.221 28.738 0.037 0.000 0.907 95 Q HN 0.125 nan 8.270 nan 0.000 0.439 96 V N 1.436 121.386 119.914 0.059 0.000 2.237 96 V HA -0.289 3.831 4.120 0.001 0.000 0.245 96 V C 2.236 178.337 176.094 0.012 0.000 1.046 96 V CA 1.710 64.034 62.300 0.040 0.000 1.007 96 V CB -0.539 31.313 31.823 0.049 0.000 0.638 96 V HN 0.336 nan 8.190 nan 0.000 0.445 97 I N -0.356 120.215 120.570 0.002 0.000 2.118 97 I HA -0.341 3.830 4.170 0.001 0.000 0.241 97 I C 2.609 178.733 176.117 0.011 0.000 1.070 97 I CA 1.974 63.271 61.300 -0.006 0.000 1.327 97 I CB -0.451 37.542 38.000 -0.012 0.000 1.034 97 I HN 0.241 nan 8.210 nan 0.000 0.405 98 K N 0.819 121.229 120.400 0.017 0.000 2.063 98 K HA -0.133 4.187 4.320 0.001 0.000 0.208 98 K C 2.170 178.780 176.600 0.017 0.000 1.048 98 K CA 1.636 57.935 56.287 0.020 0.000 0.928 98 K CB -0.160 32.353 32.500 0.021 0.000 0.713 98 K HN 0.132 nan 8.250 nan 0.000 0.442 99 S N 0.486 116.196 115.700 0.017 0.000 2.447 99 S HA -0.037 4.434 4.470 0.001 0.000 0.233 99 S C 1.195 175.802 174.600 0.012 0.000 1.006 99 S CA 0.899 59.108 58.200 0.015 0.000 0.957 99 S CB -0.042 63.169 63.200 0.017 0.000 0.773 99 S HN 0.209 nan 8.310 nan 0.000 0.507 100 K N 0.469 120.875 120.400 0.010 0.000 2.487 100 K HA 0.178 4.498 4.320 0.001 0.000 0.192 100 K C 1.384 177.988 176.600 0.006 0.000 1.027 100 K CA 0.650 56.941 56.287 0.008 0.000 1.054 100 K CB -0.065 32.440 32.500 0.007 0.000 0.824 100 K HN 0.460 nan 8.250 nan 0.000 0.510 101 G N 0.615 109.420 108.800 0.008 0.000 2.176 101 G HA2 -0.208 3.753 3.960 0.001 0.000 0.232 101 G HA3 -0.208 3.753 3.960 0.001 0.000 0.232 101 G C 0.443 175.345 174.900 0.004 0.000 0.986 101 G CA -0.011 45.092 45.100 0.005 0.000 0.643 101 G HN 0.545 nan 8.290 nan 0.000 0.522 102 G N -0.928 107.879 108.800 0.012 0.000 2.491 102 G HA2 0.798 4.759 3.960 0.001 0.000 0.327 102 G HA3 0.798 4.759 3.960 0.001 0.000 0.327 102 G C 0.085 175.013 174.900 0.047 0.000 1.189 102 G CA 0.094 45.205 45.100 0.018 0.000 0.956 102 G HN 1.458 nan 8.290 nan 0.000 0.491 103 V N -1.193 118.771 119.914 0.083 0.000 2.472 103 V HA 0.639 4.760 4.120 0.001 0.000 0.290 103 V C 0.131 176.413 176.094 0.313 0.000 1.037 103 V CA -1.051 61.352 62.300 0.171 0.000 0.908 103 V CB 1.282 33.207 31.823 0.171 0.000 0.985 103 V HN 0.485 nan 8.190 nan 0.000 0.454 104 V N 4.233 124.246 119.914 0.165 0.000 2.455 104 V HA 0.640 4.760 4.120 0.001 0.000 0.273 104 V C 1.111 176.994 176.094 -0.352 0.000 1.045 104 V CA 0.570 62.863 62.300 -0.012 0.000 0.976 104 V CB 0.541 32.317 31.823 -0.080 0.000 0.993 104 V HN 1.204 nan 8.190 nan 0.000 0.475 105 G N 3.695 112.042 108.800 -0.755 0.000 2.434 105 G HA2 0.709 4.670 3.960 0.001 0.000 0.330 105 G HA3 0.709 4.670 3.960 0.001 0.000 0.330 105 G C -1.325 173.133 174.900 -0.737 0.000 1.155 105 G CA -0.500 43.638 45.100 -1.602 0.000 0.917 105 G HN 0.600 nan 8.290 nan 0.000 0.493 106 I N 0.702 120.893 120.570 -0.632 0.000 2.619 106 I HA 0.456 4.627 4.170 0.001 0.000 0.292 106 I C -0.467 175.481 176.117 -0.282 0.000 1.100 106 I CA -1.272 59.746 61.300 -0.471 0.000 1.043 106 I CB 2.159 39.727 38.000 -0.720 0.000 1.239 106 I HN 0.400 nan 8.210 nan 0.000 0.420 107 M N 7.975 127.455 119.600 -0.201 0.000 2.146 107 M HA 0.256 4.737 4.480 0.001 0.000 0.352 107 M C 0.192 176.446 176.300 -0.076 0.000 1.343 107 M CA 0.096 55.347 55.300 -0.082 0.000 1.115 107 M CB 1.036 33.634 32.600 -0.003 0.000 1.657 107 M HN 0.619 nan 8.290 nan 0.000 0.471 108 V N 1.852 121.773 119.914 0.012 0.000 3.612 108 V HA 0.179 4.300 4.120 0.001 0.000 0.268 108 V C 0.733 176.820 176.094 -0.012 0.000 1.365 108 V CA -0.173 62.199 62.300 0.120 0.000 1.044 108 V CB -0.336 31.697 31.823 0.349 0.000 0.820 108 V HN 0.778 nan 8.190 nan 0.000 0.444 109 D N 1.404 121.615 120.400 -0.314 0.000 2.357 109 D HA 0.072 4.712 4.640 0.001 0.000 0.242 109 D C -0.208 175.820 176.300 -0.453 0.000 1.153 109 D CA -0.281 53.209 54.000 -0.849 0.000 0.918 109 D CB 1.594 41.456 40.800 -1.562 0.000 1.181 109 D HN 0.309 nan 8.370 nan 0.000 0.435 110 K N 0.284 120.420 120.400 -0.441 0.000 2.832 110 K HA 0.391 4.712 4.320 0.001 0.000 0.211 110 K C 0.340 176.826 176.600 -0.189 0.000 1.112 110 K CA -0.231 55.927 56.287 -0.216 0.000 1.108 110 K CB 0.453 32.878 32.500 -0.125 0.000 0.899 110 K HN 0.749 nan 8.250 nan 0.000 0.464 111 G N 0.603 109.255 108.800 -0.246 0.000 2.746 111 G HA2 -0.228 3.732 3.960 0.001 0.000 0.685 111 G HA3 -0.228 3.732 3.960 0.001 0.000 0.685 111 G C -0.428 174.378 174.900 -0.157 0.000 1.350 111 G CA -0.587 44.413 45.100 -0.167 0.000 0.837 111 G HN 0.201 nan 8.290 nan 0.000 0.564 112 V N -1.627 118.228 119.914 -0.098 0.000 2.465 112 V HA 0.828 4.949 4.120 0.001 0.000 0.279 112 V C 0.926 177.002 176.094 -0.030 0.000 1.045 112 V CA -0.156 62.108 62.300 -0.059 0.000 0.938 112 V CB 0.985 32.785 31.823 -0.039 0.000 0.986 112 V HN 2.081 nan 8.190 nan 0.000 0.467 113 V N 2.492 122.398 119.914 -0.013 0.000 2.581 113 V HA 0.747 4.868 4.120 0.001 0.000 0.303 113 V C -2.212 173.887 176.094 0.008 0.000 1.041 113 V CA -2.372 59.927 62.300 -0.002 0.000 0.907 113 V CB 1.464 33.289 31.823 0.004 0.000 0.994 113 V HN 0.824 nan 8.190 nan 0.000 0.442 114 P HA 0.260 nan 4.420 nan 0.000 0.271 114 P C -0.862 176.448 177.300 0.015 0.000 1.233 114 P CA -0.198 62.909 63.100 0.011 0.000 0.789 114 P CB 1.028 32.734 31.700 0.009 0.000 0.951 115 L N 0.836 122.069 121.223 0.017 0.000 2.313 115 L HA 0.492 4.832 4.340 0.001 0.000 0.283 115 L C 0.685 177.564 176.870 0.015 0.000 1.013 115 L CA -1.084 53.767 54.840 0.018 0.000 0.816 115 L CB 1.565 43.637 42.059 0.021 0.000 1.236 115 L HN 0.391 nan 8.230 nan 0.000 0.419 116 A N 2.167 124.995 122.820 0.014 0.000 2.440 116 A HA 0.503 4.824 4.320 0.001 0.000 0.251 116 A C 1.125 178.715 177.584 0.010 0.000 1.089 116 A CA 0.637 52.680 52.037 0.011 0.000 0.779 116 A CB 0.184 19.190 19.000 0.010 0.000 1.022 116 A HN 1.141 nan 8.150 nan 0.000 0.492 117 G N 1.508 110.312 108.800 0.007 0.000 2.143 117 G HA2 -0.143 3.818 3.960 0.001 0.000 0.249 117 G HA3 -0.143 3.818 3.960 0.001 0.000 0.249 117 G C 0.467 175.371 174.900 0.006 0.000 0.981 117 G CA 1.126 46.229 45.100 0.005 0.000 0.665 117 G HN 2.104 nan 8.290 nan 0.000 0.528 118 T N -2.573 111.987 114.554 0.010 0.000 2.948 118 T HA 0.586 4.937 4.350 0.001 0.000 0.285 118 T C 0.273 174.982 174.700 0.015 0.000 1.019 118 T CA -0.095 62.014 62.100 0.015 0.000 1.013 118 T CB 1.807 70.687 68.868 0.020 0.000 1.117 118 T HN 0.213 nan 8.240 nan 0.000 0.533 119 N N 0.198 118.911 118.700 0.022 0.000 3.303 119 N HA 0.346 5.087 4.740 0.001 0.000 0.304 119 N C 1.207 176.732 175.510 0.025 0.000 1.302 119 N CA 0.761 53.827 53.050 0.025 0.000 1.213 119 N CB -1.064 37.447 38.487 0.040 0.000 1.481 119 N HN 1.161 nan 8.380 nan 0.000 0.546 120 G N 0.483 109.295 108.800 0.020 0.000 2.176 120 G HA2 -0.271 3.689 3.960 0.001 0.000 0.252 120 G HA3 -0.271 3.689 3.960 0.001 0.000 0.252 120 G C -0.141 174.771 174.900 0.019 0.000 1.024 120 G CA 0.083 45.194 45.100 0.019 0.000 0.755 120 G HN 0.562 nan 8.290 nan 0.000 0.507 121 E N -0.011 120.201 120.200 0.020 0.000 2.312 121 E HA 0.654 5.005 4.350 0.001 0.000 0.259 121 E C 0.816 177.428 176.600 0.019 0.000 1.122 121 E CA 0.183 56.595 56.400 0.020 0.000 0.922 121 E CB 0.945 30.659 29.700 0.023 0.000 1.109 121 E HN 0.470 nan 8.360 nan 0.000 0.442 122 T N -1.977 112.588 114.554 0.020 0.000 2.804 122 T HA 0.614 4.965 4.350 0.001 0.000 0.290 122 T C -0.292 174.425 174.700 0.028 0.000 1.099 122 T CA -0.811 61.301 62.100 0.019 0.000 1.011 122 T CB 1.834 70.709 68.868 0.012 0.000 1.291 122 T HN 0.315 nan 8.240 nan 0.000 0.523 123 T N 0.588 115.162 114.554 0.033 0.000 2.865 123 T HA 0.697 5.047 4.350 0.001 0.000 0.294 123 T C -0.969 173.763 174.700 0.054 0.000 1.119 123 T CA -0.620 61.514 62.100 0.057 0.000 1.007 123 T CB 1.951 70.855 68.868 0.061 0.000 1.225 123 T HN 0.843 nan 8.240 nan 0.000 0.515 124 T N 2.369 116.989 114.554 0.109 0.000 2.823 124 T HA 0.540 4.890 4.350 0.001 0.000 0.279 124 T C -0.298 174.477 174.700 0.125 0.000 0.998 124 T CA -0.876 61.249 62.100 0.041 0.000 0.994 124 T CB 1.336 70.177 68.868 -0.044 0.000 0.960 124 T HN 0.652 nan 8.240 nan 0.000 0.448 125 Q N 0.899 120.681 119.800 -0.030 0.000 2.204 125 Q HA 0.759 5.100 4.340 0.001 0.000 0.254 125 Q C 0.485 176.433 176.000 -0.087 0.000 0.981 125 Q CA -1.068 54.762 55.803 0.045 0.000 0.897 125 Q CB 1.499 30.246 28.738 0.015 0.000 1.273 125 Q HN 0.845 nan 8.270 nan 0.000 0.464 126 G N -0.021 108.861 108.800 0.136 0.000 2.870 126 G HA2 -0.149 3.811 3.960 0.001 0.000 0.216 126 G HA3 -0.149 3.811 3.960 0.001 0.000 0.216 126 G C 0.468 175.611 174.900 0.406 0.000 0.973 126 G CA -0.096 45.085 45.100 0.135 0.000 0.807 126 G HN 0.504 nan 8.290 nan 0.000 0.573 127 L N 0.901 122.377 121.223 0.421 0.000 2.376 127 L HA 0.160 4.500 4.340 0.001 0.000 0.219 127 L C 0.332 177.296 176.870 0.157 0.000 1.133 127 L CA 0.462 55.462 54.840 0.267 0.000 0.816 127 L CB -0.211 41.954 42.059 0.176 0.000 0.933 127 L HN 0.053 nan 8.230 nan 0.000 0.449 128 D N 0.959 121.436 120.400 0.127 0.000 2.358 128 D HA 0.274 4.915 4.640 0.001 0.000 0.258 128 D C 1.168 177.505 176.300 0.062 0.000 1.223 128 D CA 0.953 54.999 54.000 0.076 0.000 0.886 128 D CB 0.874 41.707 40.800 0.055 0.000 1.120 128 D HN 0.239 nan 8.370 nan 0.000 0.482 129 G N 2.422 111.249 108.800 0.046 0.000 2.168 129 G HA2 -0.327 3.634 3.960 0.001 0.000 0.257 129 G HA3 -0.327 3.634 3.960 0.001 0.000 0.257 129 G C 1.046 175.967 174.900 0.034 0.000 0.997 129 G CA 0.263 45.379 45.100 0.026 0.000 0.708 129 G HN 0.551 nan 8.290 nan 0.000 0.520 130 L N 0.080 121.349 121.223 0.077 0.000 2.012 130 L HA -0.145 4.196 4.340 0.001 0.000 0.210 130 L C 2.901 179.813 176.870 0.069 0.000 1.073 130 L CA 2.480 57.388 54.840 0.114 0.000 0.748 130 L CB -0.610 41.557 42.059 0.180 0.000 0.891 130 L HN 0.420 nan 8.230 nan 0.000 0.431 131 S N -0.137 115.590 115.700 0.045 0.000 2.359 131 S HA -0.244 4.227 4.470 0.001 0.000 0.223 131 S C 1.657 176.257 174.600 -0.000 0.000 1.039 131 S CA 1.701 59.916 58.200 0.024 0.000 1.042 131 S CB -0.260 62.950 63.200 0.016 0.000 0.915 131 S HN 0.424 nan 8.310 nan 0.000 0.439 132 E N 0.942 121.134 120.200 -0.014 0.000 2.085 132 E HA -0.102 4.249 4.350 0.001 0.000 0.194 132 E C 2.257 178.801 176.600 -0.093 0.000 0.994 132 E CA 1.122 57.498 56.400 -0.040 0.000 0.801 132 E CB -0.147 29.532 29.700 -0.036 0.000 0.743 132 E HN 0.391 nan 8.360 nan 0.000 0.453 133 R N -0.719 119.704 120.500 -0.128 0.000 2.090 133 R HA 0.018 4.359 4.340 0.001 0.000 0.228 133 R C 2.308 178.381 176.300 -0.378 0.000 1.110 133 R CA 1.111 57.010 56.100 -0.334 0.000 0.973 133 R CB -0.410 29.714 30.300 -0.293 0.000 0.869 133 R HN 0.223 nan 8.270 nan 0.000 0.440 134 C N 0.079 119.339 119.300 -0.067 0.000 2.435 134 C HA -0.002 4.458 4.460 0.001 0.000 0.279 134 C C 2.802 177.824 174.990 0.052 0.000 1.321 134 C CA 0.731 59.801 59.018 0.087 0.000 1.752 134 C CB -0.779 27.024 27.740 0.106 0.000 1.959 134 C HN 0.585 nan 8.230 nan 0.000 0.500 135 A N -0.229 122.587 122.820 -0.007 0.000 1.897 135 A HA -0.194 4.126 4.320 0.001 0.000 0.215 135 A C 2.065 179.652 177.584 0.005 0.000 1.181 135 A CA 1.844 53.884 52.037 0.005 0.000 0.620 135 A CB -0.568 18.428 19.000 -0.007 0.000 0.821 135 A HN 0.563 nan 8.150 nan 0.000 0.443 136 Q N -1.250 118.518 119.800 -0.053 0.000 2.046 136 Q HA -0.145 4.196 4.340 0.001 0.000 0.200 136 Q C 1.780 177.830 176.000 0.083 0.000 0.975 136 Q CA 1.812 57.602 55.803 -0.022 0.000 0.836 136 Q CB -0.530 28.149 28.738 -0.099 0.000 0.896 136 Q HN 0.642 nan 8.270 nan 0.000 0.428 137 Y N 0.925 121.267 120.300 0.071 0.000 2.081 137 Y HA -0.236 4.314 4.550 0.001 0.000 0.280 137 Y C 2.255 178.153 175.900 -0.003 0.000 1.163 137 Y CA 1.647 59.761 58.100 0.023 0.000 1.135 137 Y CB -0.771 37.697 38.460 0.014 0.000 0.970 137 Y HN 0.192 nan 8.280 nan 0.000 0.498 138 K N 0.618 121.127 120.400 0.180 0.000 2.057 138 K HA -0.229 4.092 4.320 0.001 0.000 0.207 138 K C 2.248 178.894 176.600 0.076 0.000 1.049 138 K CA 1.683 58.031 56.287 0.102 0.000 0.931 138 K CB -0.199 32.350 32.500 0.082 0.000 0.714 138 K HN 0.186 nan 8.250 nan 0.000 0.440 139 K N 0.298 120.743 120.400 0.075 0.000 2.211 139 K HA -0.140 4.181 4.320 0.001 0.000 0.204 139 K C 0.396 177.036 176.600 0.065 0.000 1.047 139 K CA 1.691 58.014 56.287 0.060 0.000 0.935 139 K CB 0.140 32.672 32.500 0.053 0.000 0.728 139 K HN 0.185 nan 8.250 nan 0.000 0.452 140 D N -0.720 119.731 120.400 0.084 0.000 2.342 140 D HA 0.095 4.735 4.640 0.001 0.000 0.221 140 D C 0.402 176.700 176.300 -0.003 0.000 1.101 140 D CA 0.706 54.744 54.000 0.062 0.000 0.837 140 D CB 0.917 41.784 40.800 0.111 0.000 0.938 140 D HN 0.442 nan 8.370 nan 0.000 0.508 141 G N 0.666 109.472 108.800 0.010 0.000 2.167 141 G HA2 -0.034 3.927 3.960 0.001 0.000 0.194 141 G HA3 -0.034 3.927 3.960 0.001 0.000 0.194 141 G C 0.108 174.990 174.900 -0.031 0.000 1.027 141 G CA -0.136 44.959 45.100 -0.009 0.000 0.717 141 G HN 0.500 nan 8.290 nan 0.000 0.501 142 A N -0.273 122.538 122.820 -0.014 0.000 2.303 142 A HA 0.756 5.077 4.320 0.001 0.000 0.320 142 A C 0.530 178.126 177.584 0.020 0.000 1.192 142 A CA -0.114 51.890 52.037 -0.055 0.000 0.821 142 A CB 0.983 19.935 19.000 -0.081 0.000 1.188 142 A HN 0.066 nan 8.150 nan 0.000 0.492 143 D N 0.779 121.218 120.400 0.066 0.000 2.423 143 D HA 0.221 4.861 4.640 0.001 0.000 0.208 143 D C -0.238 176.230 176.300 0.280 0.000 1.068 143 D CA 1.088 55.192 54.000 0.173 0.000 0.860 143 D CB 0.382 41.303 40.800 0.202 0.000 0.992 143 D HN 0.595 nan 8.370 nan 0.000 0.504 144 F N -0.569 119.384 119.950 0.006 0.000 2.645 144 F HA 0.772 5.300 4.527 0.001 0.000 0.310 144 F C -1.342 174.481 175.800 0.038 0.000 1.102 144 F CA -1.503 56.507 58.000 0.016 0.000 0.952 144 F CB 1.252 40.253 39.000 0.000 0.000 1.326 144 F HN -0.201 nan 8.300 nan 0.000 0.456 145 A N 1.921 124.827 122.820 0.143 0.000 2.387 145 A HA 0.841 5.161 4.320 0.001 0.000 0.303 145 A C -1.492 176.264 177.584 0.286 0.000 1.145 145 A CA -0.930 51.184 52.037 0.127 0.000 0.801 145 A CB 2.063 21.248 19.000 0.308 0.000 1.342 145 A HN 0.750 nan 8.150 nan 0.000 0.440 146 K N 0.985 121.517 120.400 0.220 0.000 2.482 146 K HA 0.326 4.647 4.320 0.001 0.000 0.251 146 K C -2.291 174.366 176.600 0.096 0.000 0.936 146 K CA -0.314 56.091 56.287 0.198 0.000 0.791 146 K CB 1.694 34.262 32.500 0.113 0.000 1.213 146 K HN 0.789 nan 8.250 nan 0.000 0.428 147 W N 6.511 127.639 121.300 -0.288 0.000 2.647 147 W HA 0.366 5.026 4.660 0.001 0.000 0.328 147 W C -1.234 175.120 176.519 -0.275 0.000 1.018 147 W CA -0.619 56.416 57.345 -0.516 0.000 1.245 147 W CB 1.127 29.748 29.460 -1.398 0.000 1.356 147 W HN 0.617 nan 8.180 nan 0.000 0.443 148 R N 5.148 125.557 120.500 -0.152 0.000 2.294 148 R HA 0.586 4.926 4.340 0.001 0.000 0.319 148 R C -1.316 174.967 176.300 -0.029 0.000 0.984 148 R CA -0.024 56.051 56.100 -0.041 0.000 0.861 148 R CB 1.001 31.265 30.300 -0.060 0.000 1.104 148 R HN 0.456 nan 8.270 nan 0.000 0.451 149 C N 4.377 123.725 119.300 0.080 0.000 2.408 149 C HA 0.521 4.982 4.460 0.001 0.000 0.321 149 C C -0.432 174.584 174.990 0.043 0.000 1.245 149 C CA -0.600 58.468 59.018 0.084 0.000 1.523 149 C CB 1.598 29.418 27.740 0.133 0.000 2.178 149 C HN 0.569 nan 8.230 nan 0.000 0.488 150 V N 5.288 125.218 119.914 0.027 0.000 2.483 150 V HA 0.616 4.737 4.120 0.001 0.000 0.295 150 V C -0.247 175.859 176.094 0.020 0.000 1.035 150 V CA -0.345 61.968 62.300 0.021 0.000 0.896 150 V CB 1.555 33.386 31.823 0.013 0.000 0.986 150 V HN 0.692 nan 8.190 nan 0.000 0.447 151 L N 3.967 125.199 121.223 0.015 0.000 2.354 151 L HA 0.693 5.033 4.340 0.001 0.000 0.264 151 L C -0.487 176.382 176.870 -0.003 0.000 1.008 151 L CA -0.650 54.195 54.840 0.007 0.000 0.819 151 L CB 2.394 44.456 42.059 0.005 0.000 1.339 151 L HN 0.516 nan 8.230 nan 0.000 0.420 152 K N 1.856 122.250 120.400 -0.010 0.000 2.422 152 K HA 0.637 4.958 4.320 0.001 0.000 0.251 152 K C -1.443 175.125 176.600 -0.052 0.000 0.933 152 K CA -0.574 55.700 56.287 -0.022 0.000 0.798 152 K CB 2.045 34.545 32.500 -0.000 0.000 1.238 152 K HN 0.465 nan 8.250 nan 0.000 0.428 153 I N 2.966 123.467 120.570 -0.115 0.000 2.321 153 I HA 0.430 4.601 4.170 0.001 0.000 0.291 153 I C 0.524 176.569 176.117 -0.121 0.000 0.998 153 I CA -0.327 60.856 61.300 -0.195 0.000 1.227 153 I CB 1.546 39.238 38.000 -0.514 0.000 1.368 153 I HN 0.751 nan 8.210 nan 0.000 0.466 154 G N 3.823 112.583 108.800 -0.067 0.000 2.870 154 G HA2 0.294 4.254 3.960 0.001 0.000 0.299 154 G HA3 0.294 4.254 3.960 0.001 0.000 0.299 154 G C 0.069 174.944 174.900 -0.040 0.000 1.324 154 G CA -0.319 44.769 45.100 -0.020 0.000 0.808 154 G HN 0.557 nan 8.290 nan 0.000 0.535 155 E N -0.749 119.437 120.200 -0.023 0.000 2.110 155 E HA -0.085 4.266 4.350 0.001 0.000 0.193 155 E C 0.458 176.854 176.600 -0.339 0.000 0.988 155 E CA 1.327 57.653 56.400 -0.123 0.000 0.804 155 E CB -0.012 29.682 29.700 -0.011 0.000 0.745 155 E HN 0.521 nan 8.360 nan 0.000 0.458 156 H N -1.154 117.919 119.070 0.006 0.000 2.750 156 H HA 0.174 4.731 4.556 0.002 0.000 0.239 156 H C -1.046 174.287 175.328 0.009 0.000 1.210 156 H CA -0.125 55.928 56.048 0.009 0.000 0.936 156 H CB 0.857 30.625 29.762 0.010 0.000 2.074 156 H HN -0.023 nan 8.280 nan 0.000 0.622 157 T N -1.004 113.585 114.554 0.058 0.000 2.912 157 T HA 0.401 4.752 4.350 0.001 0.000 0.299 157 T C -3.206 171.493 174.700 -0.001 0.000 1.052 157 T CA -2.267 59.854 62.100 0.036 0.000 0.996 157 T CB 3.078 71.964 68.868 0.030 0.000 1.070 157 T HN -0.151 nan 8.240 nan 0.000 0.465 158 P HA 0.274 nan 4.420 nan 0.000 0.279 158 P C 0.010 177.331 177.300 0.035 0.000 1.239 158 P CA -0.291 62.819 63.100 0.018 0.000 0.789 158 P CB 0.973 32.678 31.700 0.008 0.000 0.933 159 S N 1.393 117.117 115.700 0.040 0.000 2.681 159 S HA 0.448 4.918 4.470 0.001 0.000 0.270 159 S C 1.578 176.200 174.600 0.036 0.000 1.209 159 S CA -0.108 58.120 58.200 0.048 0.000 0.988 159 S CB 0.563 63.791 63.200 0.047 0.000 1.006 159 S HN 0.505 nan 8.310 nan 0.000 0.558 160 A N 0.345 123.187 122.820 0.037 0.000 1.933 160 A HA -0.032 4.289 4.320 0.001 0.000 0.218 160 A C 2.025 179.623 177.584 0.024 0.000 1.175 160 A CA 1.581 53.636 52.037 0.029 0.000 0.628 160 A CB -1.072 17.946 19.000 0.030 0.000 0.814 160 A HN 0.884 nan 8.150 nan 0.000 0.444 161 L N -0.192 121.046 121.223 0.025 0.000 1.994 161 L HA -0.059 4.282 4.340 0.001 0.000 0.208 161 L C 2.695 179.578 176.870 0.022 0.000 1.071 161 L CA 2.331 57.184 54.840 0.022 0.000 0.745 161 L CB -0.940 41.133 42.059 0.022 0.000 0.892 161 L HN 0.337 nan 8.230 nan 0.000 0.431 162 A N -0.112 122.722 122.820 0.023 0.000 1.883 162 A HA -0.219 4.101 4.320 0.001 0.000 0.217 162 A C 2.271 179.866 177.584 0.018 0.000 1.186 162 A CA 2.327 54.377 52.037 0.023 0.000 0.624 162 A CB -0.983 18.030 19.000 0.023 0.000 0.822 162 A HN 0.542 nan 8.150 nan 0.000 0.444 163 I N -0.455 120.124 120.570 0.015 0.000 2.076 163 I HA -0.336 3.835 4.170 0.001 0.000 0.237 163 I C 2.802 178.920 176.117 0.003 0.000 1.059 163 I CA 2.233 63.537 61.300 0.007 0.000 1.317 163 I CB -0.510 37.493 38.000 0.004 0.000 1.037 163 I HN 0.610 nan 8.210 nan 0.000 0.398 164 M N 0.958 120.562 119.600 0.007 0.000 2.108 164 M HA -0.204 4.276 4.480 0.001 0.000 0.261 164 M C 1.929 178.232 176.300 0.005 0.000 1.066 164 M CA 2.059 57.362 55.300 0.005 0.000 1.107 164 M CB -0.814 31.793 32.600 0.013 0.000 1.356 164 M HN 0.113 nan 8.290 nan 0.000 0.406 165 E N 0.854 121.061 120.200 0.012 0.000 2.031 165 E HA -0.174 4.177 4.350 0.001 0.000 0.193 165 E C 1.860 178.467 176.600 0.012 0.000 0.994 165 E CA 1.967 58.377 56.400 0.017 0.000 0.800 165 E CB -0.599 29.116 29.700 0.026 0.000 0.752 165 E HN 0.692 nan 8.360 nan 0.000 0.447 166 N N 0.196 118.906 118.700 0.017 0.000 2.120 166 N HA -0.159 4.582 4.740 0.001 0.000 0.188 166 N C 1.655 177.154 175.510 -0.018 0.000 1.024 166 N CA 1.497 54.562 53.050 0.024 0.000 0.852 166 N CB -0.369 38.136 38.487 0.031 0.000 1.003 166 N HN 0.318 nan 8.380 nan 0.000 0.424 167 A N 1.612 124.407 122.820 -0.040 0.000 1.845 167 A HA -0.222 4.099 4.320 0.001 0.000 0.215 167 A C 2.098 179.596 177.584 -0.143 0.000 1.195 167 A CA 1.975 53.959 52.037 -0.089 0.000 0.616 167 A CB -1.175 17.783 19.000 -0.070 0.000 0.832 167 A HN 0.442 nan 8.150 nan 0.000 0.443 168 N N -0.508 118.127 118.700 -0.108 0.000 2.132 168 N HA -0.170 4.571 4.740 0.001 0.000 0.191 168 N C 1.467 176.832 175.510 -0.241 0.000 1.015 168 N CA 1.906 54.865 53.050 -0.152 0.000 0.864 168 N CB -0.349 38.130 38.487 -0.015 0.000 1.006 168 N HN 0.205 nan 8.380 nan 0.000 0.430 169 V N -0.086 119.738 119.914 -0.149 0.000 2.488 169 V HA -0.021 4.099 4.120 0.001 0.000 0.246 169 V C 2.029 177.901 176.094 -0.371 0.000 1.046 169 V CA 1.120 63.317 62.300 -0.172 0.000 1.053 169 V CB -0.309 31.520 31.823 0.010 0.000 0.679 169 V HN 0.377 nan 8.190 nan 0.000 0.458 170 L N 0.062 121.095 121.223 -0.318 0.000 2.083 170 L HA -0.094 4.246 4.340 0.001 0.000 0.209 170 L C 2.709 179.400 176.870 -0.298 0.000 1.083 170 L CA 1.578 56.208 54.840 -0.349 0.000 0.752 170 L CB -0.690 41.256 42.059 -0.187 0.000 0.899 170 L HN 0.420 nan 8.230 nan 0.000 0.433 171 A N -0.478 122.107 122.820 -0.392 0.000 1.930 171 A HA -0.160 4.161 4.320 0.001 0.000 0.217 171 A C 2.368 179.657 177.584 -0.492 0.000 1.175 171 A CA 1.117 52.853 52.037 -0.501 0.000 0.627 171 A CB -0.320 18.197 19.000 -0.805 0.000 0.815 171 A HN 0.220 nan 8.150 nan 0.000 0.443 172 R N -1.281 118.930 120.500 -0.481 0.000 2.066 172 R HA -0.142 4.199 4.340 0.001 0.000 0.232 172 R C 2.143 178.309 176.300 -0.223 0.000 1.131 172 R CA 1.794 57.744 56.100 -0.249 0.000 0.955 172 R CB -1.232 28.968 30.300 -0.168 0.000 0.851 172 R HN 0.789 nan 8.270 nan 0.000 0.432 173 Y N 1.169 121.154 120.300 -0.524 0.000 2.128 173 Y HA -0.227 4.324 4.550 0.001 0.000 0.284 173 Y C 2.196 177.924 175.900 -0.287 0.000 1.154 173 Y CA 1.576 59.346 58.100 -0.550 0.000 1.149 173 Y CB -0.653 37.102 38.460 -1.174 0.000 0.976 173 Y HN 0.050 nan 8.280 nan 0.000 0.505 174 A N 0.075 122.486 122.820 -0.683 0.000 1.873 174 A HA -0.272 4.049 4.320 0.001 0.000 0.218 174 A C 2.560 179.943 177.584 -0.336 0.000 1.193 174 A CA 2.473 54.133 52.037 -0.629 0.000 0.629 174 A CB -1.693 17.094 19.000 -0.354 0.000 0.826 174 A HN 0.617 nan 8.150 nan 0.000 0.447 175 S N -0.422 115.158 115.700 -0.200 0.000 2.365 175 S HA -0.179 4.291 4.470 0.001 0.000 0.225 175 S C 1.920 176.475 174.600 -0.076 0.000 1.039 175 S CA 1.697 59.852 58.200 -0.075 0.000 1.033 175 S CB -0.591 62.615 63.200 0.010 0.000 0.887 175 S HN 0.472 nan 8.310 nan 0.000 0.447 176 I N 0.777 121.287 120.570 -0.099 0.000 2.179 176 I HA -0.229 3.942 4.170 0.001 0.000 0.242 176 I C 2.668 178.744 176.117 -0.068 0.000 1.088 176 I CA 1.077 62.342 61.300 -0.057 0.000 1.357 176 I CB -0.669 37.314 38.000 -0.028 0.000 1.051 176 I HN 0.425 nan 8.210 nan 0.000 0.409 177 C N 0.594 119.801 119.300 -0.155 0.000 2.393 177 C HA -0.219 4.241 4.460 0.001 0.000 0.276 177 C C 2.912 177.863 174.990 -0.065 0.000 1.215 177 C CA 1.118 60.057 59.018 -0.131 0.000 1.743 177 C CB -1.199 26.357 27.740 -0.307 0.000 2.044 177 C HN 0.527 nan 8.230 nan 0.000 0.464 178 Q N -0.247 119.508 119.800 -0.074 0.000 2.112 178 Q HA -0.246 4.095 4.340 0.001 0.000 0.206 178 Q C 2.236 178.232 176.000 -0.006 0.000 0.987 178 Q CA 1.299 57.092 55.803 -0.017 0.000 0.858 178 Q CB -0.409 28.332 28.738 0.005 0.000 0.905 178 Q HN 0.684 nan 8.270 nan 0.000 0.420 179 Q N 0.363 120.156 119.800 -0.011 0.000 2.297 179 Q HA -0.076 4.264 4.340 0.001 0.000 0.208 179 Q C 0.774 176.775 176.000 0.003 0.000 0.981 179 Q CA 0.898 56.699 55.803 -0.004 0.000 0.876 179 Q CB -0.092 28.645 28.738 -0.002 0.000 0.921 179 Q HN 0.450 nan 8.270 nan 0.000 0.446 180 N N -0.737 117.968 118.700 0.008 0.000 2.275 180 N HA 0.127 4.868 4.740 0.001 0.000 0.236 180 N C 0.280 175.808 175.510 0.031 0.000 1.154 180 N CA 0.568 53.630 53.050 0.021 0.000 0.866 180 N CB 1.293 39.798 38.487 0.030 0.000 1.093 180 N HN 0.253 nan 8.380 nan 0.000 0.515 181 G N 1.279 110.095 108.800 0.026 0.000 2.198 181 G HA2 -0.236 3.724 3.960 0.001 0.000 0.260 181 G HA3 -0.236 3.724 3.960 0.001 0.000 0.260 181 G C -0.086 174.847 174.900 0.055 0.000 1.025 181 G CA -0.040 45.082 45.100 0.038 0.000 0.769 181 G HN 0.265 nan 8.290 nan 0.000 0.507 182 I N 0.520 121.120 120.570 0.049 0.000 2.404 182 I HA 0.366 4.537 4.170 0.001 0.000 0.293 182 I C 0.643 176.791 176.117 0.053 0.000 0.992 182 I CA -1.092 60.248 61.300 0.066 0.000 1.149 182 I CB 1.707 39.747 38.000 0.067 0.000 1.315 182 I HN -0.143 nan 8.210 nan 0.000 0.446 183 V N 9.068 129.044 119.914 0.103 0.000 2.408 183 V HA 0.247 4.368 4.120 0.001 0.000 0.267 183 V C -1.994 174.159 176.094 0.097 0.000 1.047 183 V CA -1.249 61.102 62.300 0.085 0.000 0.937 183 V CB 1.240 33.117 31.823 0.091 0.000 0.999 183 V HN 0.566 nan 8.190 nan 0.000 0.472 184 P HA 0.412 nan 4.420 nan 0.000 0.297 184 P C -0.702 176.658 177.300 0.100 0.000 1.319 184 P CA -0.390 62.691 63.100 -0.033 0.000 0.810 184 P CB 1.386 32.809 31.700 -0.461 0.000 0.947 185 I N 3.841 124.570 120.570 0.265 0.000 2.301 185 I HA 0.148 4.319 4.170 0.001 0.000 0.292 185 I C 0.382 176.641 176.117 0.237 0.000 1.046 185 I CA -0.912 60.500 61.300 0.187 0.000 1.282 185 I CB 1.336 39.455 38.000 0.199 0.000 1.409 185 I HN 0.021 nan 8.210 nan 0.000 0.484 186 V N 6.686 126.674 119.914 0.123 0.000 2.389 186 V HA 0.077 4.198 4.120 0.001 0.000 0.264 186 V C 0.554 176.676 176.094 0.047 0.000 1.049 186 V CA -0.285 62.070 62.300 0.091 0.000 0.932 186 V CB 0.734 32.526 31.823 -0.052 0.000 1.011 186 V HN 0.720 nan 8.190 nan 0.000 0.475 187 E N 8.334 128.582 120.200 0.079 0.000 2.167 187 E HA 0.283 4.633 4.350 0.001 0.000 0.247 187 E C -2.383 174.251 176.600 0.056 0.000 0.961 187 E CA -1.980 54.458 56.400 0.064 0.000 0.797 187 E CB 1.181 30.929 29.700 0.079 0.000 1.182 187 E HN 0.472 nan 8.360 nan 0.000 0.437 188 P HA 0.108 nan 4.420 nan 0.000 0.232 188 P C -0.726 176.595 177.300 0.036 0.000 1.814 188 P CA -0.237 62.879 63.100 0.026 0.000 1.085 188 P CB -0.011 31.690 31.700 0.002 0.000 1.901 189 E N 3.586 123.812 120.200 0.043 0.000 2.220 189 E HA 0.144 4.494 4.350 0.001 0.000 0.272 189 E C -0.501 176.117 176.600 0.031 0.000 1.099 189 E CA -0.323 56.103 56.400 0.045 0.000 0.907 189 E CB -0.024 29.703 29.700 0.046 0.000 1.022 189 E HN 0.374 nan 8.360 nan 0.000 0.428 190 I N 6.432 127.020 120.570 0.030 0.000 2.304 190 I HA 0.147 4.318 4.170 0.001 0.000 0.291 190 I C 0.122 176.245 176.117 0.010 0.000 1.018 190 I CA -0.772 60.535 61.300 0.013 0.000 1.260 190 I CB 0.748 38.752 38.000 0.007 0.000 1.390 190 I HN 0.484 nan 8.210 nan 0.000 0.475 191 L N 8.710 129.932 121.223 -0.001 0.000 2.490 191 L HA 0.089 4.430 4.340 0.001 0.000 0.274 191 L C -0.954 175.902 176.870 -0.023 0.000 1.201 191 L CA -0.975 53.856 54.840 -0.015 0.000 0.869 191 L CB 0.302 42.356 42.059 -0.007 0.000 1.123 191 L HN 0.463 nan 8.230 nan 0.000 0.484 192 P HA -0.038 nan 4.420 nan 0.000 0.241 192 P C -0.234 176.910 177.300 -0.261 0.000 1.191 192 P CA 0.237 63.189 63.100 -0.247 0.000 0.771 192 P CB 0.172 31.498 31.700 -0.624 0.000 0.929 193 D N 1.263 121.581 120.400 -0.137 0.000 2.458 193 D HA 0.331 4.972 4.640 0.001 0.000 0.243 193 D C 1.278 177.649 176.300 0.118 0.000 1.146 193 D CA 1.357 55.340 54.000 -0.028 0.000 0.877 193 D CB 0.762 41.568 40.800 0.011 0.000 1.176 193 D HN 0.187 nan 8.370 nan 0.000 0.461 194 G N 2.101 110.954 108.800 0.088 0.000 2.354 194 G HA2 -0.104 3.857 3.960 0.001 0.000 0.582 194 G HA3 -0.104 3.857 3.960 0.001 0.000 0.582 194 G C -0.402 174.508 174.900 0.016 0.000 1.316 194 G CA -0.289 44.900 45.100 0.148 0.000 0.995 194 G HN 0.497 nan 8.290 nan 0.000 0.573 195 D N -0.770 119.655 120.400 0.041 0.000 2.440 195 D HA 0.045 4.685 4.640 0.001 0.000 0.216 195 D C 0.736 177.006 176.300 -0.051 0.000 1.150 195 D CA -0.007 53.972 54.000 -0.034 0.000 0.832 195 D CB -0.404 40.404 40.800 0.013 0.000 0.992 195 D HN 0.809 nan 8.370 nan 0.000 0.502 196 H N 1.080 120.164 119.070 0.024 0.000 2.871 196 H HA 0.138 4.695 4.556 0.001 0.000 0.355 196 H C 0.088 175.441 175.328 0.042 0.000 1.092 196 H CA -0.031 56.030 56.048 0.021 0.000 1.420 196 H CB 0.518 30.283 29.762 0.005 0.000 1.400 196 H HN 0.010 nan 8.280 nan 0.000 0.604 197 D N 1.799 122.267 120.400 0.114 0.000 2.376 197 D HA -0.045 4.596 4.640 0.001 0.000 0.268 197 D C 1.419 177.739 176.300 0.033 0.000 1.252 197 D CA -0.713 53.354 54.000 0.111 0.000 1.041 197 D CB 0.599 41.500 40.800 0.169 0.000 1.109 197 D HN 0.442 nan 8.370 nan 0.000 0.552 198 L N -0.640 120.516 121.223 -0.113 0.000 2.072 198 L HA -0.013 4.328 4.340 0.001 0.000 0.205 198 L C 2.100 178.936 176.870 -0.055 0.000 1.079 198 L CA 1.694 56.376 54.840 -0.263 0.000 0.752 198 L CB -0.567 41.107 42.059 -0.642 0.000 0.906 198 L HN 0.357 nan 8.230 nan 0.000 0.436 199 K N -0.783 119.623 120.400 0.009 0.000 2.032 199 K HA -0.253 4.067 4.320 0.001 0.000 0.209 199 K C 2.270 178.922 176.600 0.086 0.000 1.048 199 K CA 1.840 58.158 56.287 0.051 0.000 0.927 199 K CB -0.292 32.237 32.500 0.048 0.000 0.712 199 K HN 0.177 nan 8.250 nan 0.000 0.441 200 R N 0.997 121.547 120.500 0.083 0.000 2.080 200 R HA -0.180 4.161 4.340 0.001 0.000 0.236 200 R C 2.509 178.880 176.300 0.119 0.000 1.137 200 R CA 1.937 58.090 56.100 0.089 0.000 0.943 200 R CB -0.882 29.470 30.300 0.087 0.000 0.846 200 R HN 0.384 nan 8.270 nan 0.000 0.431 201 C N 0.489 119.875 119.300 0.143 0.000 2.413 201 C HA -0.121 4.340 4.460 0.001 0.000 0.276 201 C C 2.749 177.786 174.990 0.078 0.000 1.248 201 C CA 1.544 60.625 59.018 0.105 0.000 1.742 201 C CB -0.982 26.848 27.740 0.150 0.000 2.017 201 C HN 0.683 nan 8.230 nan 0.000 0.481 202 Q N -1.502 118.345 119.800 0.079 0.000 2.050 202 Q HA -0.246 4.094 4.340 0.001 0.000 0.202 202 Q C 2.129 178.186 176.000 0.095 0.000 0.980 202 Q CA 2.203 58.048 55.803 0.070 0.000 0.840 202 Q CB -0.551 28.223 28.738 0.059 0.000 0.898 202 Q HN 0.876 nan 8.270 nan 0.000 0.424 203 Y N 0.371 120.674 120.300 0.005 0.000 2.128 203 Y HA -0.262 4.289 4.550 0.001 0.000 0.284 203 Y C 2.039 177.938 175.900 -0.002 0.000 1.154 203 Y CA 1.787 59.889 58.100 0.004 0.000 1.149 203 Y CB -0.330 38.130 38.460 0.001 0.000 0.976 203 Y HN -0.052 nan 8.280 nan 0.000 0.505 204 V N -0.201 119.800 119.914 0.145 0.000 2.255 204 V HA -0.371 3.750 4.120 0.001 0.000 0.247 204 V C 2.285 178.358 176.094 -0.035 0.000 1.051 204 V CA 2.541 64.861 62.300 0.034 0.000 1.018 204 V CB -1.254 30.586 31.823 0.028 0.000 0.641 204 V HN 0.520 nan 8.190 nan 0.000 0.445 205 T N -0.375 114.177 114.554 -0.004 0.000 2.665 205 T HA -0.275 4.075 4.350 0.001 0.000 0.268 205 T C 1.775 176.461 174.700 -0.022 0.000 1.035 205 T CA 1.984 64.085 62.100 0.001 0.000 1.151 205 T CB -0.338 68.547 68.868 0.029 0.000 0.862 205 T HN 0.612 nan 8.240 nan 0.000 0.438 206 E N 0.557 120.724 120.200 -0.056 0.000 2.058 206 E HA -0.150 4.200 4.350 0.001 0.000 0.194 206 E C 2.476 179.013 176.600 -0.105 0.000 0.997 206 E CA 0.849 57.202 56.400 -0.078 0.000 0.801 206 E CB -0.025 29.607 29.700 -0.112 0.000 0.746 206 E HN 0.272 nan 8.360 nan 0.000 0.450 207 K N 0.476 120.766 120.400 -0.185 0.000 2.057 207 K HA -0.122 4.199 4.320 0.001 0.000 0.207 207 K C 2.426 178.985 176.600 -0.068 0.000 1.049 207 K CA 1.351 57.542 56.287 -0.160 0.000 0.931 207 K CB -0.846 31.519 32.500 -0.225 0.000 0.714 207 K HN 0.249 nan 8.250 nan 0.000 0.440 208 V N -0.824 119.063 119.914 -0.045 0.000 2.358 208 V HA -0.113 4.008 4.120 0.001 0.000 0.246 208 V C 2.178 178.276 176.094 0.008 0.000 1.047 208 V CA 1.230 63.521 62.300 -0.016 0.000 1.035 208 V CB -0.760 31.058 31.823 -0.009 0.000 0.658 208 V HN 0.114 nan 8.190 nan 0.000 0.452 209 L N 0.491 121.734 121.223 0.033 0.000 2.275 209 L HA 0.033 4.374 4.340 0.001 0.000 0.215 209 L C 2.963 179.932 176.870 0.166 0.000 1.119 209 L CA 1.174 56.082 54.840 0.114 0.000 0.790 209 L CB -0.822 41.310 42.059 0.122 0.000 0.919 209 L HN 0.466 nan 8.230 nan 0.000 0.443 210 A N 0.401 123.265 122.820 0.073 0.000 1.841 210 A HA -0.158 4.163 4.320 0.001 0.000 0.214 210 A C 2.578 180.202 177.584 0.067 0.000 1.195 210 A CA 1.671 53.748 52.037 0.066 0.000 0.611 210 A CB -0.768 18.238 19.000 0.009 0.000 0.835 210 A HN 0.355 nan 8.150 nan 0.000 0.443 211 A N -0.592 122.243 122.820 0.025 0.000 1.908 211 A HA -0.039 4.281 4.320 0.001 0.000 0.218 211 A C 2.256 179.829 177.584 -0.018 0.000 1.181 211 A CA 1.919 53.959 52.037 0.005 0.000 0.627 211 A CB -1.091 17.905 19.000 -0.007 0.000 0.818 211 A HN 0.403 nan 8.150 nan 0.000 0.445 212 V N -1.489 118.400 119.914 -0.041 0.000 2.231 212 V HA -0.326 3.795 4.120 0.001 0.000 0.248 212 V C 2.388 178.322 176.094 -0.267 0.000 1.054 212 V CA 2.334 64.531 62.300 -0.170 0.000 1.015 212 V CB -1.017 30.676 31.823 -0.218 0.000 0.638 212 V HN 0.694 nan 8.190 nan 0.000 0.444 213 Y N -0.015 120.266 120.300 -0.032 0.000 2.352 213 Y HA -0.157 4.394 4.550 0.001 0.000 0.292 213 Y C 2.416 178.309 175.900 -0.012 0.000 1.136 213 Y CA 1.685 59.770 58.100 -0.024 0.000 1.227 213 Y CB -0.267 38.181 38.460 -0.020 0.000 0.991 213 Y HN 0.161 nan 8.280 nan 0.000 0.545 214 K N 0.895 121.351 120.400 0.093 0.000 2.057 214 K HA -0.067 4.254 4.320 0.001 0.000 0.206 214 K C 2.123 178.740 176.600 0.028 0.000 1.050 214 K CA 1.346 57.668 56.287 0.059 0.000 0.935 214 K CB -0.625 31.901 32.500 0.044 0.000 0.715 214 K HN 0.152 nan 8.250 nan 0.000 0.439 215 A N 0.938 123.756 122.820 -0.002 0.000 1.877 215 A HA -0.106 4.214 4.320 0.001 0.000 0.216 215 A C 2.246 179.838 177.584 0.012 0.000 1.186 215 A CA 1.702 53.741 52.037 0.004 0.000 0.620 215 A CB -0.799 18.155 19.000 -0.077 0.000 0.822 215 A HN 0.322 nan 8.150 nan 0.000 0.443 216 L N -0.575 120.601 121.223 -0.080 0.000 2.079 216 L HA -0.184 4.157 4.340 0.001 0.000 0.210 216 L C 2.911 179.784 176.870 0.006 0.000 1.081 216 L CA 1.529 56.324 54.840 -0.075 0.000 0.752 216 L CB -0.501 41.469 42.059 -0.147 0.000 0.896 216 L HN 0.525 nan 8.230 nan 0.000 0.433 217 S N -0.201 115.515 115.700 0.026 0.000 2.355 217 S HA -0.191 4.280 4.470 0.001 0.000 0.222 217 S C 1.601 176.164 174.600 -0.062 0.000 1.031 217 S CA 1.591 59.810 58.200 0.032 0.000 0.993 217 S CB -0.172 63.061 63.200 0.055 0.000 0.859 217 S HN 0.406 nan 8.310 nan 0.000 0.453 218 D N 0.368 120.725 120.400 -0.072 0.000 2.144 218 D HA -0.075 4.565 4.640 0.001 0.000 0.199 218 D C 1.428 177.416 176.300 -0.520 0.000 0.984 218 D CA 1.281 55.157 54.000 -0.207 0.000 0.834 218 D CB -0.595 40.153 40.800 -0.088 0.000 0.955 218 D HN 0.570 nan 8.370 nan 0.000 0.465 219 H N -1.100 117.756 119.070 -0.356 0.000 2.547 219 H HA 0.117 4.674 4.556 0.001 0.000 0.266 219 H C -0.235 174.933 175.328 -0.267 0.000 0.988 219 H CA 0.360 56.216 56.048 -0.320 0.000 1.147 219 H CB -0.366 29.302 29.762 -0.157 0.000 1.365 219 H HN 0.294 nan 8.280 nan 0.000 0.589 220 H N -2.112 117.013 119.070 0.092 0.000 2.880 220 H HA -0.139 4.418 4.556 0.001 0.000 0.304 220 H C -0.593 174.786 175.328 0.085 0.000 1.259 220 H CA -0.014 56.079 56.048 0.075 0.000 1.153 220 H CB -2.199 27.595 29.762 0.054 0.000 1.395 220 H HN 0.173 nan 8.280 nan 0.000 0.420 221 I N 0.889 121.541 120.570 0.136 0.000 2.529 221 I HA -0.001 4.170 4.170 0.001 0.000 0.284 221 I C 0.684 176.902 176.117 0.169 0.000 1.082 221 I CA -0.145 61.221 61.300 0.110 0.000 1.406 221 I CB 0.101 38.108 38.000 0.013 0.000 1.405 221 I HN 0.247 nan 8.210 nan 0.000 0.548 222 Y N 6.863 127.181 120.300 0.031 0.000 2.613 222 Y HA 0.226 4.776 4.550 0.001 0.000 0.354 222 Y C 0.842 176.761 175.900 0.032 0.000 1.063 222 Y CA -0.261 57.861 58.100 0.036 0.000 1.384 222 Y CB 0.224 38.700 38.460 0.026 0.000 1.199 222 Y HN 0.563 nan 8.280 nan 0.000 0.517 223 L N 3.272 124.413 121.223 -0.136 0.000 2.187 223 L HA -0.217 4.124 4.340 0.001 0.000 0.213 223 L C 1.565 178.264 176.870 -0.285 0.000 1.100 223 L CA 1.377 56.137 54.840 -0.133 0.000 0.765 223 L CB -0.156 41.895 42.059 -0.013 0.000 0.904 223 L HN 0.514 nan 8.230 nan 0.000 0.437 224 E N 0.168 119.983 120.200 -0.641 0.000 2.268 224 E HA -0.087 4.263 4.350 0.001 0.000 0.195 224 E C 1.776 178.155 176.600 -0.368 0.000 0.995 224 E CA 0.937 57.014 56.400 -0.538 0.000 0.836 224 E CB -0.174 29.123 29.700 -0.670 0.000 0.763 224 E HN 0.395 nan 8.360 nan 0.000 0.491 225 G N 0.689 109.282 108.800 -0.344 0.000 3.591 225 G HA2 0.144 4.105 3.960 0.001 0.000 0.282 225 G HA3 0.144 4.105 3.960 0.001 0.000 0.282 225 G C -0.117 174.760 174.900 -0.039 0.000 1.238 225 G CA 0.216 45.309 45.100 -0.011 0.000 0.993 225 G HN 0.200 nan 8.290 nan 0.000 0.542 226 T N -2.257 112.236 114.554 -0.101 0.000 2.883 226 T HA 0.736 5.087 4.350 0.001 0.000 0.301 226 T C -0.919 173.717 174.700 -0.107 0.000 1.158 226 T CA -0.837 61.216 62.100 -0.079 0.000 1.007 226 T CB 2.271 71.102 68.868 -0.062 0.000 1.186 226 T HN -0.048 nan 8.240 nan 0.000 0.499 227 L N 1.452 122.620 121.223 -0.091 0.000 2.381 227 L HA 0.695 5.035 4.340 0.001 0.000 0.268 227 L C -1.212 175.599 176.870 -0.098 0.000 0.997 227 L CA -1.306 53.455 54.840 -0.131 0.000 0.818 227 L CB 2.142 44.107 42.059 -0.156 0.000 1.310 227 L HN 0.608 nan 8.230 nan 0.000 0.416 228 L N 2.948 124.082 121.223 -0.150 0.000 2.307 228 L HA 0.412 4.753 4.340 0.001 0.000 0.284 228 L C -0.334 176.436 176.870 -0.167 0.000 1.023 228 L CA -0.039 54.726 54.840 -0.126 0.000 0.810 228 L CB 1.200 43.181 42.059 -0.130 0.000 1.231 228 L HN 0.503 nan 8.230 nan 0.000 0.423 229 K N 7.243 127.592 120.400 -0.084 0.000 2.499 229 K HA 0.489 4.809 4.320 0.001 0.000 0.215 229 K C -2.698 173.897 176.600 -0.008 0.000 1.041 229 K CA -1.591 54.662 56.287 -0.057 0.000 1.031 229 K CB 0.772 33.280 32.500 0.013 0.000 1.479 229 K HN 0.416 nan 8.250 nan 0.000 0.518 230 P HA 0.195 nan 4.420 nan 0.000 0.307 230 P C -1.281 176.130 177.300 0.186 0.000 1.307 230 P CA -0.702 62.436 63.100 0.063 0.000 0.814 230 P CB 0.885 32.605 31.700 0.035 0.000 1.311 231 N N -0.051 118.754 118.700 0.175 0.000 2.508 231 N HA 0.240 4.981 4.740 0.001 0.000 0.285 231 N C -0.130 175.504 175.510 0.208 0.000 1.144 231 N CA -0.454 52.705 53.050 0.182 0.000 0.978 231 N CB 0.621 39.169 38.487 0.101 0.000 1.180 231 N HN 0.368 nan 8.380 nan 0.000 0.484 232 M N 0.917 120.590 119.600 0.120 0.000 2.233 232 M HA 0.122 4.602 4.480 0.001 0.000 0.350 232 M C -0.125 176.171 176.300 -0.007 0.000 1.176 232 M CA -0.721 54.553 55.300 -0.043 0.000 1.150 232 M CB 1.276 33.759 32.600 -0.194 0.000 1.530 232 M HN 0.226 nan 8.290 nan 0.000 0.459 233 V N 3.326 123.231 119.914 -0.016 0.000 2.421 233 V HA 0.156 4.277 4.120 0.001 0.000 0.271 233 V C 0.519 176.576 176.094 -0.062 0.000 1.031 233 V CA 0.104 62.395 62.300 -0.014 0.000 1.032 233 V CB -0.593 31.224 31.823 -0.009 0.000 1.009 233 V HN 1.009 nan 8.190 nan 0.000 0.477 234 T N 4.436 118.959 114.554 -0.053 0.000 2.865 234 T HA 0.675 5.026 4.350 0.001 0.000 0.294 234 T C -2.981 171.649 174.700 -0.118 0.000 1.119 234 T CA -2.018 60.023 62.100 -0.099 0.000 1.007 234 T CB 2.659 71.507 68.868 -0.033 0.000 1.225 234 T HN 0.371 nan 8.240 nan 0.000 0.515 235 P HA 0.367 nan 4.420 nan 0.000 0.276 235 P C 0.445 177.603 177.300 -0.236 0.000 1.261 235 P CA -0.146 62.847 63.100 -0.177 0.000 0.800 235 P CB 0.277 31.972 31.700 -0.009 0.000 1.066 236 G N -0.706 107.750 108.800 -0.573 0.000 2.544 236 G HA2 -0.008 3.953 3.960 0.001 0.000 0.242 236 G HA3 -0.008 3.953 3.960 0.001 0.000 0.242 236 G C 0.782 175.604 174.900 -0.131 0.000 1.247 236 G CA -0.207 44.532 45.100 -0.603 0.000 0.840 236 G HN 0.592 nan 8.290 nan 0.000 0.578 237 H N 1.001 119.989 119.070 -0.135 0.000 2.518 237 H HA -0.080 4.477 4.556 0.001 0.000 0.292 237 H C 2.242 177.522 175.328 -0.080 0.000 1.068 237 H CA 0.709 56.702 56.048 -0.092 0.000 1.275 237 H CB 0.405 30.115 29.762 -0.086 0.000 1.375 237 H HN 0.483 nan 8.280 nan 0.000 0.563 238 A N 0.194 123.038 122.820 0.040 0.000 2.500 238 A HA 0.136 4.456 4.320 0.001 0.000 0.267 238 A C 0.319 177.898 177.584 -0.008 0.000 1.290 238 A CA -0.381 51.663 52.037 0.012 0.000 0.928 238 A CB -0.226 18.786 19.000 0.020 0.000 1.066 238 A HN 0.368 nan 8.150 nan 0.000 0.516 239 C N 0.825 120.113 119.300 -0.020 0.000 2.585 239 C HA 0.378 4.839 4.460 0.001 0.000 0.406 239 C C 1.886 176.874 174.990 -0.003 0.000 1.312 239 C CA 0.683 59.697 59.018 -0.008 0.000 1.924 239 C CB -0.282 27.468 27.740 0.015 0.000 2.578 239 C HN 0.594 nan 8.230 nan 0.000 0.580 240 T N 3.169 117.714 114.554 -0.015 0.000 3.085 240 T HA -0.057 4.294 4.350 0.001 0.000 0.263 240 T C 0.588 175.249 174.700 -0.066 0.000 1.127 240 T CA 0.690 62.770 62.100 -0.034 0.000 1.103 240 T CB -0.178 68.671 68.868 -0.032 0.000 0.921 240 T HN 0.831 nan 8.240 nan 0.000 0.510 241 Q N 1.683 121.432 119.800 -0.085 0.000 2.279 241 Q HA 0.260 4.601 4.340 0.001 0.000 0.256 241 Q C -0.767 175.063 176.000 -0.283 0.000 0.937 241 Q CA -0.304 55.363 55.803 -0.227 0.000 0.933 241 Q CB 0.548 29.090 28.738 -0.326 0.000 1.189 241 Q HN 0.215 nan 8.270 nan 0.000 0.417 242 K N 2.898 123.115 120.400 -0.305 0.000 2.143 242 K HA 0.320 4.640 4.320 0.001 0.000 0.272 242 K C -1.340 175.044 176.600 -0.360 0.000 1.001 242 K CA -0.251 55.910 56.287 -0.210 0.000 0.915 242 K CB 0.927 33.343 32.500 -0.140 0.000 1.047 242 K HN 0.479 nan 8.250 nan 0.000 0.458 243 Y N -0.162 120.083 120.300 -0.090 0.000 2.499 243 Y HA 0.186 4.737 4.550 0.001 0.000 0.347 243 Y C 0.340 176.145 175.900 -0.158 0.000 0.987 243 Y CA -0.955 57.090 58.100 -0.092 0.000 1.044 243 Y CB 1.967 40.387 38.460 -0.066 0.000 1.245 243 Y HN 0.601 nan 8.280 nan 0.000 0.461 244 S N 0.645 116.362 115.700 0.027 0.000 2.592 244 S HA 0.107 4.577 4.470 0.001 0.000 0.271 244 S C 0.601 175.148 174.600 -0.088 0.000 1.326 244 S CA -0.619 57.526 58.200 -0.092 0.000 1.024 244 S CB 0.541 63.731 63.200 -0.016 0.000 0.921 244 S HN 0.753 nan 8.310 nan 0.000 0.527 245 H N 1.135 120.234 119.070 0.048 0.000 2.489 245 H HA -0.048 4.509 4.556 0.001 0.000 0.293 245 H C 1.453 176.795 175.328 0.023 0.000 1.066 245 H CA 1.702 57.767 56.048 0.029 0.000 1.305 245 H CB -0.143 29.635 29.762 0.025 0.000 1.386 245 H HN 0.715 nan 8.280 nan 0.000 0.551 246 E N 0.869 121.141 120.200 0.120 0.000 2.107 246 E HA -0.087 4.264 4.350 0.001 0.000 0.191 246 E C 2.181 178.817 176.600 0.060 0.000 0.982 246 E CA 0.606 57.056 56.400 0.083 0.000 0.809 246 E CB -0.010 29.730 29.700 0.068 0.000 0.756 246 E HN 0.559 nan 8.360 nan 0.000 0.459 247 E N 0.093 120.329 120.200 0.060 0.000 2.106 247 E HA -0.131 4.220 4.350 0.001 0.000 0.192 247 E C 1.973 178.573 176.600 0.001 0.000 0.984 247 E CA 0.761 57.192 56.400 0.052 0.000 0.806 247 E CB -0.090 29.682 29.700 0.120 0.000 0.750 247 E HN 0.278 nan 8.360 nan 0.000 0.458 248 I N 0.934 121.502 120.570 -0.003 0.000 2.286 248 I HA -0.212 3.959 4.170 0.001 0.000 0.245 248 I C 2.497 178.599 176.117 -0.025 0.000 1.104 248 I CA 0.815 62.092 61.300 -0.038 0.000 1.397 248 I CB -0.213 37.781 38.000 -0.011 0.000 1.072 248 I HN 0.062 nan 8.210 nan 0.000 0.417 249 A N 0.372 123.197 122.820 0.009 0.000 1.972 249 A HA -0.181 4.139 4.320 0.001 0.000 0.219 249 A C 2.376 179.977 177.584 0.028 0.000 1.169 249 A CA 1.324 53.367 52.037 0.010 0.000 0.635 249 A CB -0.379 18.644 19.000 0.038 0.000 0.810 249 A HN 0.265 nan 8.150 nan 0.000 0.446 250 M N -0.623 118.995 119.600 0.030 0.000 2.098 250 M HA -0.063 4.418 4.480 0.001 0.000 0.262 250 M C 2.581 178.902 176.300 0.034 0.000 1.072 250 M CA 1.662 56.985 55.300 0.038 0.000 1.133 250 M CB -1.254 31.368 32.600 0.037 0.000 1.344 250 M HN 0.464 nan 8.290 nan 0.000 0.414 251 A N -0.354 122.473 122.820 0.011 0.000 1.908 251 A HA -0.157 4.164 4.320 0.001 0.000 0.218 251 A C 2.233 179.832 177.584 0.025 0.000 1.181 251 A CA 2.353 54.394 52.037 0.006 0.000 0.627 251 A CB -1.120 17.856 19.000 -0.040 0.000 0.818 251 A HN 0.513 nan 8.150 nan 0.000 0.445 252 T N -0.321 114.242 114.554 0.016 0.000 2.639 252 T HA -0.121 4.230 4.350 0.001 0.000 0.261 252 T C 1.911 176.678 174.700 0.111 0.000 1.053 252 T CA 1.704 63.829 62.100 0.042 0.000 1.158 252 T CB -0.610 68.231 68.868 -0.044 0.000 0.863 252 T HN 0.140 nan 8.240 nan 0.000 0.413 253 V N 1.811 121.798 119.914 0.123 0.000 2.380 253 V HA -0.222 3.899 4.120 0.001 0.000 0.251 253 V C 2.773 178.970 176.094 0.170 0.000 1.063 253 V CA 2.157 64.569 62.300 0.186 0.000 1.055 253 V CB -1.291 30.630 31.823 0.163 0.000 0.657 253 V HN 0.581 nan 8.190 nan 0.000 0.455 254 T N 0.340 114.961 114.554 0.112 0.000 2.708 254 T HA -0.151 4.200 4.350 0.001 0.000 0.266 254 T C 2.102 176.857 174.700 0.093 0.000 1.037 254 T CA 1.594 63.749 62.100 0.093 0.000 1.146 254 T CB -0.469 68.438 68.868 0.066 0.000 0.865 254 T HN 0.587 nan 8.240 nan 0.000 0.435 255 A N 1.479 124.348 122.820 0.082 0.000 1.908 255 A HA -0.037 4.283 4.320 0.001 0.000 0.218 255 A C 2.324 179.950 177.584 0.069 0.000 1.181 255 A CA 1.316 53.390 52.037 0.063 0.000 0.627 255 A CB -0.896 18.136 19.000 0.054 0.000 0.818 255 A HN 0.488 nan 8.150 nan 0.000 0.445 256 L N -1.408 119.874 121.223 0.098 0.000 2.017 256 L HA -0.174 4.166 4.340 0.001 0.000 0.208 256 L C 2.787 179.799 176.870 0.236 0.000 1.073 256 L CA 1.603 56.489 54.840 0.077 0.000 0.745 256 L CB -0.614 41.455 42.059 0.017 0.000 0.894 256 L HN 0.327 nan 8.230 nan 0.000 0.432 257 R N 0.024 120.707 120.500 0.306 0.000 2.159 257 R HA -0.129 4.212 4.340 0.001 0.000 0.237 257 R C 2.288 178.666 176.300 0.130 0.000 1.131 257 R CA 1.126 57.374 56.100 0.247 0.000 0.982 257 R CB -0.147 30.238 30.300 0.141 0.000 0.868 257 R HN 0.386 nan 8.270 nan 0.000 0.453 258 R N -1.011 119.544 120.500 0.092 0.000 2.254 258 R HA 0.022 4.362 4.340 0.001 0.000 0.195 258 R C 1.604 177.917 176.300 0.021 0.000 0.957 258 R CA 1.436 57.563 56.100 0.045 0.000 1.024 258 R CB 0.470 30.789 30.300 0.032 0.000 0.952 258 R HN 0.298 nan 8.270 nan 0.000 0.484 259 T N -3.765 110.796 114.554 0.012 0.000 2.989 259 T HA 0.173 4.524 4.350 0.001 0.000 0.250 259 T C 0.576 175.166 174.700 -0.184 0.000 0.981 259 T CA -0.257 61.820 62.100 -0.039 0.000 0.980 259 T CB 0.270 69.135 68.868 -0.005 0.000 1.133 259 T HN -0.179 nan 8.240 nan 0.000 0.489 260 V N 5.561 125.361 119.914 -0.190 0.000 2.368 260 V HA 0.396 4.516 4.120 0.001 0.000 0.266 260 V C -2.170 173.890 176.094 -0.056 0.000 1.045 260 V CA -2.146 59.905 62.300 -0.415 0.000 0.899 260 V CB 0.518 32.047 31.823 -0.491 0.000 1.006 260 V HN 0.359 nan 8.190 nan 0.000 0.470 261 P HA 0.201 nan 4.420 nan 0.000 0.272 261 P C -2.327 175.076 177.300 0.170 0.000 1.223 261 P CA -1.602 61.489 63.100 -0.015 0.000 0.784 261 P CB 0.684 32.338 31.700 -0.076 0.000 0.923 262 P HA -0.165 nan 4.420 nan 0.000 0.218 262 P C 1.471 178.825 177.300 0.090 0.000 1.148 262 P CA 1.955 65.056 63.100 0.000 0.000 0.822 262 P CB -0.459 31.173 31.700 -0.113 0.000 0.784 263 A N -0.731 122.119 122.820 0.050 0.000 2.131 263 A HA -0.092 4.228 4.320 0.001 0.000 0.220 263 A C 1.008 178.597 177.584 0.009 0.000 1.158 263 A CA 0.830 52.874 52.037 0.012 0.000 0.665 263 A CB -1.390 17.597 19.000 -0.022 0.000 0.795 263 A HN 0.070 nan 8.150 nan 0.000 0.460 264 V N 1.396 121.360 119.914 0.084 0.000 2.421 264 V HA 0.018 4.139 4.120 0.001 0.000 0.271 264 V C 1.611 177.726 176.094 0.034 0.000 1.031 264 V CA 0.676 62.989 62.300 0.021 0.000 1.032 264 V CB 0.107 31.891 31.823 -0.064 0.000 1.009 264 V HN 0.541 nan 8.190 nan 0.000 0.477 265 T N 3.688 118.172 114.554 -0.116 0.000 2.699 265 T HA 0.001 4.352 4.350 0.001 0.000 0.268 265 T C 0.856 175.473 174.700 -0.139 0.000 1.036 265 T CA 1.676 63.639 62.100 -0.229 0.000 1.147 265 T CB -0.083 68.500 68.868 -0.476 0.000 0.862 265 T HN 1.014 nan 8.240 nan 0.000 0.446 266 G N -0.996 107.706 108.800 -0.163 0.000 2.523 266 G HA2 0.492 4.453 3.960 0.001 0.000 0.291 266 G HA3 0.492 4.453 3.960 0.001 0.000 0.291 266 G C -2.179 172.537 174.900 -0.307 0.000 1.450 266 G CA -0.703 44.290 45.100 -0.178 0.000 0.790 266 G HN 0.076 nan 8.290 nan 0.000 0.496 267 V N 1.155 120.840 119.914 -0.381 0.000 2.407 267 V HA 0.599 4.719 4.120 0.001 0.000 0.291 267 V C 0.110 175.864 176.094 -0.567 0.000 1.018 267 V CA -0.365 61.603 62.300 -0.554 0.000 0.842 267 V CB 1.668 33.006 31.823 -0.809 0.000 0.996 267 V HN 1.111 nan 8.190 nan 0.000 0.426 268 T N 2.259 116.547 114.554 -0.444 0.000 2.929 268 T HA 0.577 4.927 4.350 0.001 0.000 0.331 268 T C -0.376 174.192 174.700 -0.220 0.000 1.120 268 T CA -0.389 61.517 62.100 -0.324 0.000 0.973 268 T CB -0.264 68.461 68.868 -0.240 0.000 1.036 268 T HN 0.124 nan 8.240 nan 0.000 0.502 269 F N 3.159 123.112 119.950 0.005 0.000 2.563 269 F HA 0.352 4.880 4.527 0.001 0.000 0.363 269 F C 0.736 176.686 175.800 0.250 0.000 1.123 269 F CA -1.244 56.825 58.000 0.115 0.000 1.307 269 F CB 0.240 39.342 39.000 0.169 0.000 1.115 269 F HN 0.537 nan 8.300 nan 0.000 0.592 270 L N 0.116 121.616 121.223 0.462 0.000 2.325 270 L HA 0.511 4.851 4.340 0.001 0.000 0.279 270 L C 0.892 177.969 176.870 0.345 0.000 1.054 270 L CA -0.424 54.656 54.840 0.400 0.000 0.804 270 L CB 1.004 43.203 42.059 0.234 0.000 1.200 270 L HN 0.600 nan 8.230 nan 0.000 0.436 271 S N 1.112 116.930 115.700 0.195 0.000 2.399 271 S HA -0.024 4.446 4.470 0.001 0.000 0.231 271 S C 1.447 176.016 174.600 -0.050 0.000 1.022 271 S CA 0.412 58.481 58.200 -0.218 0.000 0.983 271 S CB -1.269 61.642 63.200 -0.481 0.000 0.803 271 S HN 1.689 nan 8.310 nan 0.000 0.480 272 G N 1.526 110.353 108.800 0.044 0.000 2.393 272 G HA2 0.106 4.066 3.960 0.001 0.000 0.299 272 G HA3 0.106 4.066 3.960 0.001 0.000 0.299 272 G C 0.973 175.923 174.900 0.084 0.000 0.990 272 G CA 0.386 45.526 45.100 0.066 0.000 1.118 272 G HN 1.773 nan 8.290 nan 0.000 0.513 273 G N -1.736 107.098 108.800 0.056 0.000 2.168 273 G HA2 -0.283 3.677 3.960 0.001 0.000 0.257 273 G HA3 -0.283 3.677 3.960 0.001 0.000 0.257 273 G C 0.399 175.290 174.900 -0.014 0.000 0.997 273 G CA 1.119 46.249 45.100 0.051 0.000 0.708 273 G HN 1.104 nan 8.290 nan 0.000 0.520 274 Q N 0.509 120.283 119.800 -0.044 0.000 2.260 274 Q HA 0.540 4.881 4.340 0.001 0.000 0.242 274 Q C 0.940 176.878 176.000 -0.105 0.000 0.932 274 Q CA 0.109 55.866 55.803 -0.076 0.000 0.891 274 Q CB 1.065 29.747 28.738 -0.095 0.000 1.222 274 Q HN 0.590 nan 8.270 nan 0.000 0.453 275 S N 0.504 116.151 115.700 -0.087 0.000 2.585 275 S HA 0.025 4.496 4.470 0.001 0.000 0.273 275 S C 0.691 175.231 174.600 -0.101 0.000 1.339 275 S CA -0.582 57.572 58.200 -0.076 0.000 1.028 275 S CB 0.880 64.049 63.200 -0.051 0.000 0.906 275 S HN 0.663 nan 8.310 nan 0.000 0.528 276 E N 0.883 121.033 120.200 -0.084 0.000 2.048 276 E HA -0.283 4.067 4.350 0.001 0.000 0.202 276 E C 1.861 178.401 176.600 -0.100 0.000 1.021 276 E CA 1.808 58.149 56.400 -0.098 0.000 0.825 276 E CB -0.235 29.437 29.700 -0.046 0.000 0.756 276 E HN 0.846 nan 8.360 nan 0.000 0.454 277 E N 1.056 121.225 120.200 -0.051 0.000 2.058 277 E HA -0.233 4.118 4.350 0.001 0.000 0.194 277 E C 1.895 178.467 176.600 -0.047 0.000 0.997 277 E CA 1.646 58.035 56.400 -0.018 0.000 0.801 277 E CB -0.099 29.611 29.700 0.018 0.000 0.746 277 E HN 0.293 nan 8.360 nan 0.000 0.450 278 E N -0.586 119.581 120.200 -0.055 0.000 2.077 278 E HA -0.226 4.124 4.350 0.001 0.000 0.193 278 E C 1.929 178.464 176.600 -0.108 0.000 0.989 278 E CA 1.097 57.460 56.400 -0.061 0.000 0.800 278 E CB -0.257 29.438 29.700 -0.010 0.000 0.746 278 E HN 0.324 nan 8.360 nan 0.000 0.452 279 A N 0.531 123.257 122.820 -0.155 0.000 1.883 279 A HA -0.205 4.116 4.320 0.001 0.000 0.217 279 A C 2.379 179.896 177.584 -0.112 0.000 1.186 279 A CA 2.072 53.974 52.037 -0.225 0.000 0.624 279 A CB -0.651 18.034 19.000 -0.525 0.000 0.822 279 A HN 0.315 nan 8.150 nan 0.000 0.444 280 S N -0.140 115.468 115.700 -0.153 0.000 2.368 280 S HA -0.080 4.391 4.470 0.001 0.000 0.224 280 S C 1.802 176.289 174.600 -0.190 0.000 1.029 280 S CA 1.405 59.453 58.200 -0.254 0.000 0.988 280 S CB -0.518 62.344 63.200 -0.563 0.000 0.838 280 S HN 0.529 nan 8.310 nan 0.000 0.462 281 I N 2.328 122.836 120.570 -0.105 0.000 2.208 281 I HA -0.214 3.957 4.170 0.001 0.000 0.245 281 I C 2.191 178.213 176.117 -0.157 0.000 1.097 281 I CA 0.938 62.183 61.300 -0.090 0.000 1.363 281 I CB -0.437 37.382 38.000 -0.301 0.000 1.051 281 I HN 0.240 nan 8.210 nan 0.000 0.413 282 N N 0.658 119.264 118.700 -0.156 0.000 2.142 282 N HA -0.140 4.601 4.740 0.001 0.000 0.186 282 N C 1.843 177.317 175.510 -0.058 0.000 1.023 282 N CA 1.080 54.084 53.050 -0.076 0.000 0.852 282 N CB -0.394 38.066 38.487 -0.044 0.000 0.998 282 N HN 0.198 nan 8.380 nan 0.000 0.424 283 L N 1.757 122.961 121.223 -0.032 0.000 2.131 283 L HA -0.091 4.250 4.340 0.001 0.000 0.210 283 L C 1.792 178.687 176.870 0.042 0.000 1.092 283 L CA 1.496 56.349 54.840 0.021 0.000 0.759 283 L CB -0.883 41.246 42.059 0.116 0.000 0.903 283 L HN 0.093 nan 8.230 nan 0.000 0.435 284 N N -0.085 118.632 118.700 0.029 0.000 2.080 284 N HA -0.142 4.598 4.740 0.001 0.000 0.189 284 N C 1.861 177.412 175.510 0.068 0.000 1.036 284 N CA 1.792 54.887 53.050 0.074 0.000 0.846 284 N CB -0.343 38.232 38.487 0.145 0.000 1.015 284 N HN 0.401 nan 8.380 nan 0.000 0.423 285 A N 0.552 123.401 122.820 0.048 0.000 1.978 285 A HA -0.085 4.236 4.320 0.001 0.000 0.220 285 A C 2.360 179.976 177.584 0.054 0.000 1.170 285 A CA 1.168 53.238 52.037 0.055 0.000 0.636 285 A CB -0.855 18.185 19.000 0.067 0.000 0.810 285 A HN 0.443 nan 8.150 nan 0.000 0.448 286 I N -0.085 120.508 120.570 0.038 0.000 2.286 286 I HA -0.226 3.945 4.170 0.001 0.000 0.248 286 I C 1.744 177.928 176.117 0.111 0.000 1.115 286 I CA 1.099 62.431 61.300 0.054 0.000 1.392 286 I CB -0.292 37.700 38.000 -0.013 0.000 1.065 286 I HN 0.360 nan 8.210 nan 0.000 0.418 287 N N 0.396 119.162 118.700 0.110 0.000 2.412 287 N HA -0.069 4.671 4.740 0.001 0.000 0.184 287 N C 1.458 177.019 175.510 0.085 0.000 1.101 287 N CA 0.468 53.587 53.050 0.115 0.000 0.881 287 N CB 0.352 38.909 38.487 0.117 0.000 0.969 287 N HN 0.161 nan 8.380 nan 0.000 0.459 288 K N 0.505 120.950 120.400 0.075 0.000 2.367 288 K HA 0.141 4.461 4.320 0.001 0.000 0.194 288 K C -0.053 176.580 176.600 0.055 0.000 1.027 288 K CA -0.132 56.191 56.287 0.060 0.000 1.075 288 K CB -0.088 32.446 32.500 0.058 0.000 0.845 288 K HN -0.019 nan 8.250 nan 0.000 0.529 289 C N 1.988 121.326 119.300 0.063 0.000 2.629 289 C HA 0.188 4.649 4.460 0.001 0.000 0.410 289 C C -1.196 173.823 174.990 0.048 0.000 1.339 289 C CA -1.816 57.237 59.018 0.058 0.000 1.810 289 C CB 0.512 28.295 27.740 0.071 0.000 2.549 289 C HN 0.415 nan 8.230 nan 0.000 0.589 290 P HA -0.116 nan 4.420 nan 0.000 0.217 290 P C 0.221 177.532 177.300 0.019 0.000 1.148 290 P CA 1.109 64.224 63.100 0.025 0.000 0.828 290 P CB -0.045 31.668 31.700 0.023 0.000 0.783 291 L N -0.792 120.447 121.223 0.027 0.000 2.482 291 L HA -0.003 4.337 4.340 0.001 0.000 0.273 291 L C 0.994 177.862 176.870 -0.003 0.000 1.228 291 L CA -0.398 54.452 54.840 0.017 0.000 0.827 291 L CB -0.126 41.955 42.059 0.037 0.000 1.099 291 L HN -0.032 nan 8.230 nan 0.000 0.494 292 L N 2.607 123.806 121.223 -0.040 0.000 2.369 292 L HA 0.121 4.462 4.340 0.001 0.000 0.279 292 L C -0.469 176.291 176.870 -0.184 0.000 1.108 292 L CA -0.289 54.492 54.840 -0.097 0.000 0.852 292 L CB 0.189 42.180 42.059 -0.113 0.000 1.169 292 L HN 0.487 nan 8.230 nan 0.000 0.452 293 K N 6.598 126.882 120.400 -0.193 0.000 2.347 293 K HA 0.333 4.653 4.320 0.001 0.000 0.262 293 K C -1.823 174.443 176.600 -0.558 0.000 1.052 293 K CA -1.416 54.659 56.287 -0.354 0.000 0.946 293 K CB 1.076 33.604 32.500 0.045 0.000 1.220 293 K HN 0.298 nan 8.250 nan 0.000 0.450 294 P HA -0.088 nan 4.420 nan 0.000 0.234 294 P C -0.813 176.100 177.300 -0.646 0.000 1.167 294 P CA 0.631 63.182 63.100 -0.915 0.000 0.763 294 P CB 0.207 31.214 31.700 -1.155 0.000 0.835 295 W N -2.248 119.024 121.300 -0.047 0.000 3.062 295 W HA 0.722 5.383 4.660 0.001 0.000 0.336 295 W C -0.662 175.821 176.519 -0.061 0.000 1.224 295 W CA -1.957 55.348 57.345 -0.067 0.000 1.159 295 W CB 0.667 30.066 29.460 -0.101 0.000 1.454 295 W HN -0.330 nan 8.180 nan 0.000 0.569 296 A N 1.744 124.701 122.820 0.228 0.000 2.483 296 A HA 0.474 4.794 4.320 0.001 0.000 0.238 296 A C -0.610 177.023 177.584 0.082 0.000 1.070 296 A CA 0.134 52.235 52.037 0.106 0.000 0.770 296 A CB 0.206 19.206 19.000 -0.001 0.000 1.008 296 A HN 0.633 nan 8.150 nan 0.000 0.497 297 L N 2.809 124.088 121.223 0.095 0.000 2.462 297 L HA 0.344 4.685 4.340 0.001 0.000 0.255 297 L C 0.376 177.328 176.870 0.137 0.000 1.076 297 L CA -0.157 54.747 54.840 0.107 0.000 0.920 297 L CB 1.260 43.510 42.059 0.318 0.000 1.214 297 L HN 0.926 nan 8.230 nan 0.000 0.472 298 T N 1.021 115.575 114.554 0.000 0.000 2.708 298 T HA 0.694 5.044 4.350 0.001 0.000 0.256 298 T C -0.832 173.888 174.700 0.034 0.000 0.946 298 T CA -0.316 61.798 62.100 0.023 0.000 1.039 298 T CB 1.092 69.844 68.868 -0.193 0.000 1.557 298 T HN 0.186 nan 8.240 nan 0.000 0.576 299 F N -0.330 119.458 119.950 -0.268 0.000 2.575 299 F HA 0.841 5.369 4.527 0.001 0.000 0.330 299 F C -0.067 175.496 175.800 -0.395 0.000 1.056 299 F CA -1.272 56.397 58.000 -0.551 0.000 0.964 299 F CB 1.659 39.884 39.000 -1.292 0.000 1.258 299 F HN 0.367 nan 8.300 nan 0.000 0.484 300 S N 1.547 117.139 115.700 -0.180 0.000 2.488 300 S HA 0.406 4.877 4.470 0.001 0.000 0.151 300 S C -1.669 173.100 174.600 0.282 0.000 1.401 300 S CA -0.307 57.894 58.200 0.002 0.000 1.221 300 S CB -0.529 62.680 63.200 0.016 0.000 1.407 300 S HN 0.656 nan 8.310 nan 0.000 0.406 301 Y N 0.845 121.315 120.300 0.284 0.000 2.387 301 Y HA 0.553 5.103 4.550 0.001 0.000 0.330 301 Y C 1.439 177.434 175.900 0.157 0.000 1.133 301 Y CA -0.898 57.327 58.100 0.209 0.000 1.152 301 Y CB 1.839 40.415 38.460 0.192 0.000 1.215 301 Y HN 0.569 nan 8.280 nan 0.000 0.466 302 G N 1.440 110.406 108.800 0.277 0.000 2.687 302 G HA2 -0.026 3.935 3.960 0.001 0.000 0.222 302 G HA3 -0.026 3.935 3.960 0.001 0.000 0.222 302 G C 1.248 176.231 174.900 0.138 0.000 1.445 302 G CA -0.163 45.041 45.100 0.173 0.000 0.836 302 G HN 0.599 nan 8.290 nan 0.000 0.598 303 R N 0.636 121.197 120.500 0.101 0.000 2.115 303 R HA 0.080 4.421 4.340 0.001 0.000 0.230 303 R C 2.311 178.641 176.300 0.051 0.000 1.111 303 R CA 1.180 57.324 56.100 0.074 0.000 0.976 303 R CB -0.310 30.021 30.300 0.052 0.000 0.870 303 R HN 0.280 nan 8.270 nan 0.000 0.445 304 A N 0.290 123.115 122.820 0.007 0.000 2.247 304 A HA 0.045 4.365 4.320 0.001 0.000 0.205 304 A C 1.192 178.810 177.584 0.058 0.000 1.261 304 A CA 0.598 52.595 52.037 -0.066 0.000 0.853 304 A CB -0.082 18.686 19.000 -0.388 0.000 0.793 304 A HN 0.384 nan 8.150 nan 0.000 0.487 305 L N -3.039 118.264 121.223 0.133 0.000 3.689 305 L HA 0.139 4.479 4.340 0.001 0.000 0.344 305 L C 1.543 178.537 176.870 0.205 0.000 1.221 305 L CA 0.231 55.190 54.840 0.198 0.000 1.171 305 L CB 0.325 42.562 42.059 0.296 0.000 1.540 305 L HN 0.344 nan 8.230 nan 0.000 0.631 306 Q N -0.576 119.305 119.800 0.136 0.000 2.245 306 Q HA 0.284 4.624 4.340 0.001 0.000 0.250 306 Q C 2.041 178.125 176.000 0.141 0.000 0.830 306 Q CA 0.566 56.446 55.803 0.128 0.000 0.950 306 Q CB 0.987 29.806 28.738 0.135 0.000 1.124 306 Q HN 0.382 nan 8.270 nan 0.000 0.502 307 A N 1.313 124.194 122.820 0.102 0.000 1.848 307 A HA -0.280 4.040 4.320 0.001 0.000 0.217 307 A C 2.166 179.804 177.584 0.090 0.000 1.220 307 A CA 2.340 54.425 52.037 0.080 0.000 0.645 307 A CB -1.005 18.022 19.000 0.045 0.000 0.842 307 A HN 0.270 nan 8.150 nan 0.000 0.451 308 S N -0.299 115.450 115.700 0.082 0.000 2.383 308 S HA -0.052 4.418 4.470 0.001 0.000 0.229 308 S C 2.234 176.906 174.600 0.120 0.000 1.030 308 S CA 1.305 59.556 58.200 0.085 0.000 1.002 308 S CB -0.566 62.676 63.200 0.069 0.000 0.829 308 S HN 0.857 nan 8.310 nan 0.000 0.467 309 A N 1.254 124.161 122.820 0.144 0.000 1.902 309 A HA -0.044 4.276 4.320 0.001 0.000 0.217 309 A C 2.106 179.842 177.584 0.253 0.000 1.181 309 A CA 1.300 53.441 52.037 0.174 0.000 0.623 309 A CB -0.698 18.387 19.000 0.142 0.000 0.818 309 A HN 0.411 nan 8.150 nan 0.000 0.443 310 L N 0.005 121.381 121.223 0.256 0.000 1.994 310 L HA -0.172 4.169 4.340 0.001 0.000 0.208 310 L C 2.332 179.347 176.870 0.241 0.000 1.071 310 L CA 2.315 57.322 54.840 0.278 0.000 0.745 310 L CB -0.516 41.629 42.059 0.143 0.000 0.892 310 L HN 0.371 nan 8.230 nan 0.000 0.431 311 K N -0.656 119.832 120.400 0.146 0.000 1.991 311 K HA -0.147 4.174 4.320 0.001 0.000 0.212 311 K C 2.086 178.751 176.600 0.108 0.000 1.049 311 K CA 1.499 57.840 56.287 0.091 0.000 0.932 311 K CB -0.608 31.928 32.500 0.060 0.000 0.717 311 K HN 0.436 nan 8.250 nan 0.000 0.441 312 A N 1.064 123.967 122.820 0.139 0.000 1.948 312 A HA -0.214 4.107 4.320 0.001 0.000 0.220 312 A C 1.950 179.655 177.584 0.202 0.000 1.177 312 A CA 1.611 53.734 52.037 0.142 0.000 0.636 312 A CB -0.887 18.198 19.000 0.142 0.000 0.815 312 A HN 0.623 nan 8.150 nan 0.000 0.449 313 W N 0.192 121.530 121.300 0.064 0.000 2.379 313 W HA 0.112 4.773 4.660 0.001 0.000 0.307 313 W C 1.622 178.180 176.519 0.065 0.000 1.200 313 W CA 1.825 59.220 57.345 0.084 0.000 1.297 313 W CB -0.739 28.791 29.460 0.117 0.000 1.140 313 W HN 0.693 nan 8.180 nan 0.000 0.507 314 G N 0.066 108.798 108.800 -0.114 0.000 2.337 314 G HA2 -0.124 3.837 3.960 0.001 0.000 0.290 314 G HA3 -0.124 3.837 3.960 0.001 0.000 0.290 314 G C 1.333 175.836 174.900 -0.661 0.000 1.003 314 G CA 1.334 46.248 45.100 -0.310 0.000 0.825 314 G HN 1.560 nan 8.290 nan 0.000 0.509 315 G N -1.308 106.574 108.800 -1.530 0.000 2.267 315 G HA2 -0.322 3.638 3.960 0.001 0.000 0.257 315 G HA3 -0.322 3.638 3.960 0.001 0.000 0.257 315 G C 0.595 174.978 174.900 -0.862 0.000 0.998 315 G CA 0.916 45.095 45.100 -1.535 0.000 0.620 315 G HN 1.033 nan 8.290 nan 0.000 0.529 316 K N 1.406 121.457 120.400 -0.582 0.000 2.382 316 K HA 0.242 4.563 4.320 0.001 0.000 0.286 316 K C 1.379 178.006 176.600 0.044 0.000 1.062 316 K CA 0.180 56.351 56.287 -0.194 0.000 1.000 316 K CB 0.967 33.406 32.500 -0.102 0.000 0.954 316 K HN 0.497 nan 8.250 nan 0.000 0.470 317 K N 1.956 122.427 120.400 0.120 0.000 2.152 317 K HA -0.192 4.128 4.320 0.001 0.000 0.206 317 K C 1.620 178.398 176.600 0.296 0.000 1.048 317 K CA 1.430 57.894 56.287 0.295 0.000 0.933 317 K CB 0.205 32.736 32.500 0.051 0.000 0.721 317 K HN 0.595 nan 8.250 nan 0.000 0.447 318 E N 0.921 121.221 120.200 0.166 0.000 2.204 318 E HA -0.171 4.179 4.350 0.001 0.000 0.194 318 E C 0.790 177.491 176.600 0.168 0.000 0.989 318 E CA 1.085 57.569 56.400 0.140 0.000 0.824 318 E CB -0.315 29.433 29.700 0.079 0.000 0.756 318 E HN 0.243 nan 8.360 nan 0.000 0.477 319 N N 0.945 119.769 118.700 0.206 0.000 2.449 319 N HA 0.014 4.754 4.740 0.001 0.000 0.191 319 N C 1.424 177.115 175.510 0.301 0.000 1.161 319 N CA 0.003 53.185 53.050 0.221 0.000 0.863 319 N CB -0.082 38.521 38.487 0.192 0.000 0.980 319 N HN 0.124 nan 8.380 nan 0.000 0.458 320 L N 1.007 122.431 121.223 0.335 0.000 1.978 320 L HA -0.251 4.089 4.340 0.001 0.000 0.218 320 L C 1.817 178.760 176.870 0.122 0.000 1.075 320 L CA 1.915 56.899 54.840 0.240 0.000 0.767 320 L CB -0.270 41.927 42.059 0.229 0.000 0.890 320 L HN -0.028 nan 8.230 nan 0.000 0.434 321 K N -0.234 120.234 120.400 0.113 0.000 2.097 321 K HA -0.042 4.279 4.320 0.001 0.000 0.206 321 K C 2.098 178.747 176.600 0.082 0.000 1.049 321 K CA 1.401 57.736 56.287 0.079 0.000 0.933 321 K CB -0.812 31.732 32.500 0.072 0.000 0.717 321 K HN 0.546 nan 8.250 nan 0.000 0.442 322 A N 1.247 124.129 122.820 0.103 0.000 1.930 322 A HA -0.016 4.305 4.320 0.001 0.000 0.217 322 A C 2.391 180.042 177.584 0.111 0.000 1.175 322 A CA 1.796 53.891 52.037 0.097 0.000 0.627 322 A CB -0.454 18.606 19.000 0.100 0.000 0.815 322 A HN 0.280 nan 8.150 nan 0.000 0.443 323 A N -0.590 122.316 122.820 0.143 0.000 1.873 323 A HA -0.186 4.135 4.320 0.001 0.000 0.215 323 A C 2.090 179.735 177.584 0.102 0.000 1.186 323 A CA 1.533 53.661 52.037 0.152 0.000 0.616 323 A CB -0.604 18.523 19.000 0.211 0.000 0.823 323 A HN 0.610 nan 8.150 nan 0.000 0.442 324 Q N -0.995 118.844 119.800 0.065 0.000 2.234 324 Q HA -0.230 4.111 4.340 0.001 0.000 0.206 324 Q C 1.997 178.066 176.000 0.117 0.000 0.980 324 Q CA 1.511 57.363 55.803 0.082 0.000 0.869 324 Q CB -0.108 28.652 28.738 0.037 0.000 0.912 324 Q HN 0.743 nan 8.270 nan 0.000 0.436 325 E N 1.072 121.321 120.200 0.081 0.000 2.051 325 E HA -0.198 4.153 4.350 0.001 0.000 0.192 325 E C 1.724 178.358 176.600 0.056 0.000 0.991 325 E CA 1.242 57.676 56.400 0.056 0.000 0.799 325 E CB 0.085 29.815 29.700 0.049 0.000 0.748 325 E HN 0.217 nan 8.360 nan 0.000 0.449 326 E N -0.151 120.099 120.200 0.084 0.000 2.058 326 E HA -0.241 4.110 4.350 0.001 0.000 0.194 326 E C 2.113 178.773 176.600 0.101 0.000 0.997 326 E CA 1.425 57.875 56.400 0.084 0.000 0.801 326 E CB -0.829 28.932 29.700 0.101 0.000 0.746 326 E HN 0.544 nan 8.360 nan 0.000 0.450 327 Y N 1.695 121.992 120.300 -0.004 0.000 2.081 327 Y HA -0.297 4.254 4.550 0.001 0.000 0.280 327 Y C 2.370 178.258 175.900 -0.020 0.000 1.163 327 Y CA 1.564 59.651 58.100 -0.021 0.000 1.135 327 Y CB -0.141 38.285 38.460 -0.056 0.000 0.970 327 Y HN -0.174 nan 8.280 nan 0.000 0.498 328 V N 1.087 120.864 119.914 -0.228 0.000 2.332 328 V HA -0.357 3.764 4.120 0.001 0.000 0.248 328 V C 2.175 178.151 176.094 -0.198 0.000 1.055 328 V CA 2.454 64.571 62.300 -0.305 0.000 1.038 328 V CB -0.690 31.049 31.823 -0.140 0.000 0.651 328 V HN 0.407 nan 8.190 nan 0.000 0.450 329 K N -0.290 120.052 120.400 -0.096 0.000 2.009 329 K HA -0.169 4.151 4.320 0.001 0.000 0.210 329 K C 2.399 178.951 176.600 -0.079 0.000 1.049 329 K CA 1.341 57.594 56.287 -0.056 0.000 0.929 329 K CB -0.327 32.167 32.500 -0.010 0.000 0.714 329 K HN 0.237 nan 8.250 nan 0.000 0.440 330 R N 0.708 121.159 120.500 -0.083 0.000 2.091 330 R HA -0.062 4.278 4.340 0.001 0.000 0.238 330 R C 2.320 178.503 176.300 -0.195 0.000 1.136 330 R CA 1.583 57.618 56.100 -0.108 0.000 0.959 330 R CB -1.158 29.119 30.300 -0.039 0.000 0.856 330 R HN 0.306 nan 8.270 nan 0.000 0.437 331 A N 1.235 123.918 122.820 -0.228 0.000 1.883 331 A HA -0.116 4.204 4.320 0.001 0.000 0.217 331 A C 2.410 179.886 177.584 -0.179 0.000 1.186 331 A CA 1.332 53.227 52.037 -0.236 0.000 0.624 331 A CB -0.619 18.162 19.000 -0.365 0.000 0.822 331 A HN 0.220 nan 8.150 nan 0.000 0.444 332 L N -0.854 120.281 121.223 -0.146 0.000 2.093 332 L HA -0.141 4.200 4.340 0.001 0.000 0.208 332 L C 3.052 179.873 176.870 -0.083 0.000 1.085 332 L CA 0.932 55.724 54.840 -0.082 0.000 0.755 332 L CB -0.591 41.437 42.059 -0.051 0.000 0.904 332 L HN 0.416 nan 8.230 nan 0.000 0.435 333 A N 0.259 123.002 122.820 -0.128 0.000 1.933 333 A HA -0.195 4.125 4.320 0.001 0.000 0.218 333 A C 2.079 179.376 177.584 -0.478 0.000 1.175 333 A CA 1.830 53.734 52.037 -0.220 0.000 0.628 333 A CB -0.485 18.368 19.000 -0.245 0.000 0.814 333 A HN 0.446 nan 8.150 nan 0.000 0.444 334 N N -0.577 117.840 118.700 -0.472 0.000 2.416 334 N HA -0.057 4.684 4.740 0.001 0.000 0.177 334 N C 1.888 177.230 175.510 -0.279 0.000 1.036 334 N CA 1.104 53.782 53.050 -0.620 0.000 0.901 334 N CB -0.057 37.650 38.487 -1.300 0.000 0.976 334 N HN 0.465 nan 8.380 nan 0.000 0.444 335 S N 0.945 116.584 115.700 -0.101 0.000 2.368 335 S HA 0.061 4.532 4.470 0.001 0.000 0.224 335 S C 1.985 176.618 174.600 0.055 0.000 1.029 335 S CA 0.626 58.876 58.200 0.083 0.000 0.988 335 S CB -0.033 63.197 63.200 0.050 0.000 0.838 335 S HN 0.194 nan 8.310 nan 0.000 0.462 336 L N 0.921 122.155 121.223 0.019 0.000 2.072 336 L HA 0.034 4.375 4.340 0.001 0.000 0.205 336 L C 2.943 179.857 176.870 0.073 0.000 1.079 336 L CA 1.032 55.915 54.840 0.072 0.000 0.752 336 L CB -0.711 41.439 42.059 0.152 0.000 0.906 336 L HN 0.374 nan 8.230 nan 0.000 0.436 337 A N 0.286 123.093 122.820 -0.021 0.000 1.908 337 A HA -0.275 4.046 4.320 0.001 0.000 0.218 337 A C 2.278 179.898 177.584 0.061 0.000 1.181 337 A CA 1.837 53.859 52.037 -0.025 0.000 0.627 337 A CB -1.232 17.634 19.000 -0.222 0.000 0.818 337 A HN 0.720 nan 8.150 nan 0.000 0.445 338 C N -1.782 117.577 119.300 0.099 0.000 2.536 338 C HA 0.307 4.768 4.460 0.001 0.000 0.285 338 C C 1.630 176.683 174.990 0.106 0.000 1.371 338 C CA 0.416 59.519 59.018 0.142 0.000 1.675 338 C CB -1.701 26.154 27.740 0.192 0.000 1.689 338 C HN 0.630 nan 8.230 nan 0.000 0.589 339 Q N -0.015 119.839 119.800 0.090 0.000 2.210 339 Q HA 0.281 4.622 4.340 0.001 0.000 0.252 339 Q C 1.361 177.406 176.000 0.075 0.000 0.811 339 Q CA 0.538 56.386 55.803 0.075 0.000 0.953 339 Q CB 0.852 29.628 28.738 0.064 0.000 1.136 339 Q HN 0.694 nan 8.270 nan 0.000 0.491 340 G N 2.296 111.149 108.800 0.087 0.000 2.204 340 G HA2 -0.257 3.704 3.960 0.001 0.000 0.244 340 G HA3 -0.257 3.704 3.960 0.001 0.000 0.244 340 G C 0.086 175.034 174.900 0.081 0.000 1.062 340 G CA 0.229 45.380 45.100 0.086 0.000 0.798 340 G HN 0.184 nan 8.290 nan 0.000 0.496 341 K N -0.724 119.736 120.400 0.100 0.000 2.646 341 K HA 0.276 4.596 4.320 0.001 0.000 0.206 341 K C -0.299 176.377 176.600 0.128 0.000 1.069 341 K CA -0.541 55.797 56.287 0.085 0.000 1.067 341 K CB 0.897 33.438 32.500 0.069 0.000 0.807 341 K HN 0.355 nan 8.250 nan 0.000 0.482 342 Y N 1.612 121.909 120.300 -0.005 0.000 2.387 342 Y HA 0.298 4.849 4.550 0.001 0.000 0.336 342 Y C -0.363 175.524 175.900 -0.021 0.000 1.067 342 Y CA -0.557 57.532 58.100 -0.018 0.000 1.114 342 Y CB 1.353 39.796 38.460 -0.027 0.000 1.208 342 Y HN 0.013 nan 8.280 nan 0.000 0.458 343 T N 1.758 115.839 114.554 -0.787 0.000 2.886 343 T HA 0.691 5.042 4.350 0.001 0.000 0.292 343 T C -0.426 173.767 174.700 -0.845 0.000 1.012 343 T CA -0.685 61.066 62.100 -0.582 0.000 0.982 343 T CB 1.308 69.999 68.868 -0.295 0.000 1.018 343 T HN 0.657 nan 8.240 nan 0.000 0.451 344 S N 1.348 116.752 115.700 -0.493 0.000 2.993 344 S HA 0.718 5.189 4.470 0.001 0.000 0.281 344 S C 0.077 174.589 174.600 -0.147 0.000 1.033 344 S CA -0.866 57.148 58.200 -0.310 0.000 0.950 344 S CB 0.869 63.990 63.200 -0.131 0.000 1.349 344 S HN 0.563 nan 8.310 nan 0.000 0.652 345 S N 0.067 115.725 115.700 -0.071 0.000 2.661 345 S HA 0.547 5.018 4.470 0.001 0.000 0.245 345 S C 1.021 175.614 174.600 -0.012 0.000 1.117 345 S CA -0.170 58.007 58.200 -0.039 0.000 1.091 345 S CB 0.032 63.216 63.200 -0.026 0.000 0.887 345 S HN 1.552 nan 8.310 nan 0.000 0.491 346 G N 1.960 110.757 108.800 -0.004 0.000 2.216 346 G HA2 -0.374 3.586 3.960 0.001 0.000 0.269 346 G HA3 -0.374 3.586 3.960 0.001 0.000 0.269 346 G C 0.260 175.197 174.900 0.063 0.000 0.981 346 G CA 1.683 46.804 45.100 0.034 0.000 0.658 346 G HN 0.653 nan 8.290 nan 0.000 0.539 347 Q N -3.197 116.630 119.800 0.047 0.000 2.942 347 Q HA 0.857 5.198 4.340 0.001 0.000 0.278 347 Q C 1.317 177.343 176.000 0.043 0.000 1.046 347 Q CA 0.561 56.397 55.803 0.054 0.000 0.578 347 Q CB -0.073 28.683 28.738 0.030 0.000 4.423 347 Q HN 1.104 nan 8.270 nan 0.000 0.274 348 A N -0.768 122.067 122.820 0.026 0.000 1.728 348 A HA 0.723 5.044 4.320 0.001 0.000 0.202 348 A C 1.203 178.794 177.584 0.013 0.000 1.758 348 A CA 1.321 53.368 52.037 0.018 0.000 1.146 348 A CB -0.011 18.995 19.000 0.010 0.000 1.056 348 A HN 1.429 nan 8.150 nan 0.000 0.539 349 G N -0.542 108.263 108.800 0.008 0.000 2.527 349 G HA2 0.065 4.025 3.960 0.001 0.000 0.262 349 G HA3 0.065 4.025 3.960 0.001 0.000 0.262 349 G C 1.493 176.396 174.900 0.005 0.000 1.153 349 G CA 1.833 46.936 45.100 0.006 0.000 0.954 349 G HN 1.772 nan 8.290 nan 0.000 0.552 350 A N 0.191 123.016 122.820 0.008 0.000 1.892 350 A HA 0.329 4.650 4.320 0.001 0.000 0.218 350 A C 2.377 179.965 177.584 0.007 0.000 1.188 350 A CA 3.200 55.243 52.037 0.009 0.000 0.631 350 A CB -1.008 18.002 19.000 0.015 0.000 0.822 350 A HN 2.476 nan 8.150 nan 0.000 0.447 351 A N -0.959 121.865 122.820 0.007 0.000 3.037 351 A HA 0.566 4.886 4.320 0.001 0.000 0.272 351 A C 0.653 178.231 177.584 -0.010 0.000 1.723 351 A CA 0.577 52.614 52.037 -0.000 0.000 1.413 351 A CB -1.025 17.973 19.000 -0.002 0.000 1.112 351 A HN 1.433 nan 8.150 nan 0.000 0.606 352 A N 0.296 123.109 122.820 -0.012 0.000 2.554 352 A HA 0.438 4.759 4.320 0.001 0.000 0.266 352 A C 1.228 178.796 177.584 -0.025 0.000 0.938 352 A CA 0.559 52.584 52.037 -0.020 0.000 1.045 352 A CB -0.308 18.684 19.000 -0.013 0.000 1.198 352 A HN 0.466 nan 8.150 nan 0.000 0.528 353 S N -0.032 115.656 115.700 -0.020 0.000 2.272 353 S HA 0.120 4.590 4.470 0.001 0.000 0.161 353 S C 1.239 175.822 174.600 -0.028 0.000 1.293 353 S CA 0.683 58.871 58.200 -0.020 0.000 2.027 353 S CB -0.209 62.984 63.200 -0.010 0.000 0.565 353 S HN 0.607 nan 8.310 nan 0.000 0.364 354 E N -0.137 120.053 120.200 -0.017 0.000 4.088 354 E HA -0.277 4.073 4.350 0.001 0.000 0.202 354 E C -0.394 176.204 176.600 -0.004 0.000 1.260 354 E CA 1.250 57.644 56.400 -0.011 0.000 2.208 354 E CB -1.209 28.464 29.700 -0.044 0.000 1.870 354 E HN 0.554 nan 8.360 nan 0.000 0.304 355 S N -0.718 114.947 115.700 -0.058 0.000 2.910 355 S HA -0.078 4.392 4.470 0.001 0.000 0.857 355 S C -0.742 173.760 174.600 -0.164 0.000 0.917 355 S CA 0.165 58.327 58.200 -0.063 0.000 1.426 355 S CB -0.179 63.027 63.200 0.011 0.000 1.021 355 S HN 0.492 nan 8.310 nan 0.000 0.237 356 L N 5.165 126.256 121.223 -0.220 0.000 2.319 356 L HA 0.685 5.026 4.340 0.001 0.000 0.280 356 L C -0.260 176.496 176.870 -0.191 0.000 1.099 356 L CA 0.247 54.868 54.840 -0.364 0.000 0.828 356 L CB -0.198 41.703 42.059 -0.264 0.000 1.150 356 L HN 0.464 nan 8.230 nan 0.000 0.442 357 F N 5.552 125.530 119.950 0.048 0.000 2.427 357 F HA 0.598 5.126 4.527 0.001 0.000 0.348 357 F C -0.165 175.686 175.800 0.085 0.000 1.125 357 F CA -1.319 56.730 58.000 0.083 0.000 0.989 357 F CB 0.324 39.425 39.000 0.169 0.000 1.165 357 F HN 0.384 nan 8.300 nan 0.000 0.442 358 I N 0.608 121.317 120.570 0.232 0.000 2.354 358 I HA 0.528 4.698 4.170 0.001 0.000 0.286 358 I C 0.214 176.414 176.117 0.137 0.000 1.007 358 I CA -0.736 60.661 61.300 0.162 0.000 1.167 358 I CB 1.429 39.482 38.000 0.088 0.000 1.320 358 I HN 0.784 nan 8.210 nan 0.000 0.458 359 S N 4.042 119.817 115.700 0.126 0.000 3.521 359 S HA -0.222 4.248 4.470 0.001 0.000 0.362 359 S C 0.921 175.555 174.600 0.057 0.000 1.044 359 S CA 1.477 59.718 58.200 0.069 0.000 1.091 359 S CB -1.720 61.510 63.200 0.051 0.000 0.908 359 S HN 1.012 nan 8.310 nan 0.000 0.473 360 N N 1.718 120.468 118.700 0.083 0.000 2.724 360 N HA 0.003 4.744 4.740 0.001 0.000 0.226 360 N C 0.292 175.828 175.510 0.042 0.000 1.030 360 N CA 0.928 54.022 53.050 0.073 0.000 1.038 360 N CB -0.391 38.165 38.487 0.114 0.000 1.475 360 N HN 0.783 nan 8.380 nan 0.000 0.472 361 H N -0.244 118.780 119.070 -0.076 0.000 2.761 361 H HA 0.730 5.287 4.556 0.001 0.000 0.284 361 H C 0.697 175.940 175.328 -0.141 0.000 1.105 361 H CA -0.214 55.737 56.048 -0.162 0.000 1.352 361 H CB 1.203 30.777 29.762 -0.313 0.000 1.423 361 H HN 0.379 nan 8.280 nan 0.000 0.464 362 A N 4.269 126.962 122.820 -0.211 0.000 1.970 362 A HA 0.031 4.351 4.320 0.001 0.000 0.216 362 A C 0.299 177.813 177.584 -0.117 0.000 1.170 362 A CA 0.826 52.746 52.037 -0.195 0.000 0.645 362 A CB -0.340 18.629 19.000 -0.051 0.000 0.816 362 A HN 0.745 nan 8.150 nan 0.000 0.447 363 Y N 0.000 120.242 120.300 -0.096 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 363 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 363 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758