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 2quv_1_D DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.049 177.300 -0.418 0.000 1.155 1 P CA 0.000 62.983 63.100 -0.194 0.000 0.800 1 P CB 0.000 31.558 31.700 -0.237 0.000 0.726 2 H N 0.633 119.678 119.070 -0.043 0.000 2.547 2 H HA 0.442 4.967 4.556 -0.050 0.000 0.342 2 H C -0.573 174.582 175.328 -0.289 0.000 1.048 2 H CA -0.487 55.468 56.048 -0.155 0.000 1.204 2 H CB 2.566 32.240 29.762 -0.146 0.000 1.493 2 H HN -0.067 nan 8.280 nan 0.000 0.511 3 S N 2.734 118.305 115.700 -0.215 0.000 2.499 3 S HA 0.105 4.545 4.470 -0.050 0.000 0.275 3 S C -0.243 174.098 174.600 -0.432 0.000 1.257 3 S CA -0.397 57.652 58.200 -0.252 0.000 1.050 3 S CB -0.051 63.063 63.200 -0.142 0.000 0.937 3 S HN 0.527 nan 8.310 nan 0.000 0.490 4 H N 4.723 123.726 119.070 -0.111 0.000 2.340 4 H HA 0.279 4.805 4.556 -0.050 0.000 0.233 4 H C -2.322 172.934 175.328 -0.119 0.000 1.435 4 H CA -1.735 54.255 56.048 -0.096 0.000 1.389 4 H CB -0.019 29.686 29.762 -0.095 0.000 1.491 4 H HN 0.521 nan 8.280 nan 0.000 0.518 5 P HA -0.129 nan 4.420 nan 0.000 0.255 5 P C 0.769 178.052 177.300 -0.029 0.000 1.132 5 P CA 0.355 63.429 63.100 -0.043 0.000 0.766 5 P CB 0.664 32.340 31.700 -0.039 0.000 0.715 6 A N 4.160 126.960 122.820 -0.033 0.000 1.975 6 A HA 0.112 4.402 4.320 -0.050 0.000 0.215 6 A C 0.688 178.255 177.584 -0.028 0.000 1.170 6 A CA 0.934 52.965 52.037 -0.010 0.000 0.656 6 A CB -0.077 18.943 19.000 0.033 0.000 0.821 6 A HN 0.500 nan 8.150 nan 0.000 0.449 7 L N 0.157 121.342 121.223 -0.064 0.000 2.381 7 L HA 0.406 4.716 4.340 -0.050 0.000 0.268 7 L C 0.205 177.006 176.870 -0.116 0.000 0.997 7 L CA -0.864 53.913 54.840 -0.105 0.000 0.818 7 L CB 2.259 44.205 42.059 -0.189 0.000 1.310 7 L HN 0.230 nan 8.230 nan 0.000 0.416 8 T N -1.918 112.578 114.554 -0.097 0.000 2.816 8 T HA 0.295 4.615 4.350 -0.050 0.000 0.282 8 T C -2.065 172.568 174.700 -0.111 0.000 0.993 8 T CA -1.619 60.431 62.100 -0.083 0.000 0.994 8 T CB 1.303 70.138 68.868 -0.055 0.000 1.025 8 T HN 0.312 nan 8.240 nan 0.000 0.529 9 P HA -0.039 nan 4.420 nan 0.000 0.216 9 P C 1.210 178.465 177.300 -0.075 0.000 1.150 9 P CA 0.950 63.999 63.100 -0.086 0.000 0.837 9 P CB 0.045 31.715 31.700 -0.051 0.000 0.786 10 E N -0.508 119.658 120.200 -0.056 0.000 2.072 10 E HA -0.181 4.139 4.350 -0.050 0.000 0.191 10 E C 2.139 178.713 176.600 -0.043 0.000 0.985 10 E CA 1.159 57.536 56.400 -0.038 0.000 0.801 10 E CB -0.762 28.922 29.700 -0.027 0.000 0.750 10 E HN 0.380 nan 8.360 nan 0.000 0.452 11 Q N 0.486 120.248 119.800 -0.064 0.000 2.084 11 Q HA -0.125 4.185 4.340 -0.050 0.000 0.202 11 Q C 2.007 177.953 176.000 -0.090 0.000 0.978 11 Q CA 1.224 56.989 55.803 -0.063 0.000 0.844 11 Q CB -0.113 28.581 28.738 -0.074 0.000 0.898 11 Q HN 0.191 nan 8.270 nan 0.000 0.426 12 K N 0.921 121.201 120.400 -0.200 0.000 2.026 12 K HA -0.165 4.124 4.320 -0.050 0.000 0.208 12 K C 2.098 178.702 176.600 0.007 0.000 1.048 12 K CA 1.060 57.146 56.287 -0.336 0.000 0.929 12 K CB -0.123 31.997 32.500 -0.634 0.000 0.713 12 K HN 0.048 nan 8.250 nan 0.000 0.439 13 K N 1.598 121.998 120.400 0.000 0.000 2.032 13 K HA -0.255 4.035 4.320 -0.050 0.000 0.209 13 K C 2.155 178.792 176.600 0.062 0.000 1.048 13 K CA 1.827 58.141 56.287 0.044 0.000 0.927 13 K CB 0.002 32.508 32.500 0.010 0.000 0.712 13 K HN 0.177 nan 8.250 nan 0.000 0.441 14 E N 0.500 120.727 120.200 0.045 0.000 2.077 14 E HA -0.189 4.130 4.350 -0.050 0.000 0.193 14 E C 2.098 178.753 176.600 0.091 0.000 0.989 14 E CA 1.001 57.434 56.400 0.055 0.000 0.800 14 E CB -0.027 29.696 29.700 0.037 0.000 0.746 14 E HN 0.338 nan 8.360 nan 0.000 0.452 15 L N 0.205 121.503 121.223 0.124 0.000 2.072 15 L HA -0.115 4.195 4.340 -0.050 0.000 0.205 15 L C 2.798 179.791 176.870 0.205 0.000 1.079 15 L CA 1.060 56.003 54.840 0.173 0.000 0.752 15 L CB -0.438 41.765 42.059 0.240 0.000 0.906 15 L HN 0.166 nan 8.230 nan 0.000 0.436 16 S N -0.233 115.630 115.700 0.272 0.000 2.356 16 S HA -0.196 4.244 4.470 -0.050 0.000 0.223 16 S C 1.634 176.392 174.600 0.263 0.000 1.032 16 S CA 1.581 59.948 58.200 0.278 0.000 1.005 16 S CB -0.189 63.168 63.200 0.262 0.000 0.867 16 S HN 0.387 nan 8.310 nan 0.000 0.449 17 D N 1.230 121.708 120.400 0.129 0.000 2.117 17 D HA -0.047 4.562 4.640 -0.050 0.000 0.197 17 D C 1.902 178.266 176.300 0.106 0.000 0.987 17 D CA 1.059 55.106 54.000 0.078 0.000 0.829 17 D CB -0.410 40.411 40.800 0.036 0.000 0.961 17 D HN 0.454 nan 8.370 nan 0.000 0.460 18 I N 1.185 121.814 120.570 0.099 0.000 2.179 18 I HA -0.266 3.874 4.170 -0.050 0.000 0.242 18 I C 2.509 178.644 176.117 0.030 0.000 1.088 18 I CA 1.107 62.450 61.300 0.072 0.000 1.357 18 I CB -0.257 37.796 38.000 0.089 0.000 1.051 18 I HN -0.071 nan 8.210 nan 0.000 0.409 19 A N 0.217 123.061 122.820 0.040 0.000 1.908 19 A HA -0.273 4.017 4.320 -0.050 0.000 0.218 19 A C 2.053 179.562 177.584 -0.126 0.000 1.181 19 A CA 1.968 53.962 52.037 -0.073 0.000 0.627 19 A CB -1.042 17.910 19.000 -0.080 0.000 0.818 19 A HN 0.449 nan 8.150 nan 0.000 0.445 20 H N -0.788 118.245 119.070 -0.061 0.000 2.357 20 H HA 0.010 4.536 4.556 -0.049 0.000 0.301 20 H C 2.320 177.605 175.328 -0.072 0.000 1.082 20 H CA 1.565 57.578 56.048 -0.059 0.000 1.342 20 H CB -0.091 29.652 29.762 -0.032 0.000 1.389 20 H HN 0.396 nan 8.280 nan 0.000 0.511 21 R N 0.215 120.750 120.500 0.058 0.000 2.083 21 R HA -0.135 4.175 4.340 -0.050 0.000 0.237 21 R C 2.244 178.502 176.300 -0.070 0.000 1.137 21 R CA 1.714 57.815 56.100 0.000 0.000 0.951 21 R CB -0.457 29.846 30.300 0.006 0.000 0.851 21 R HN 0.335 nan 8.270 nan 0.000 0.434 22 I N 0.690 121.177 120.570 -0.139 0.000 2.208 22 I HA -0.208 3.932 4.170 -0.050 0.000 0.245 22 I C 1.753 177.720 176.117 -0.250 0.000 1.097 22 I CA 1.251 62.400 61.300 -0.251 0.000 1.363 22 I CB -0.129 37.604 38.000 -0.445 0.000 1.051 22 I HN 0.078 nan 8.210 nan 0.000 0.413 23 V N -1.561 118.223 119.914 -0.217 0.000 2.982 23 V HA 0.577 4.667 4.120 -0.050 0.000 0.368 23 V C 0.761 176.778 176.094 -0.127 0.000 1.350 23 V CA -0.783 61.392 62.300 -0.208 0.000 1.251 23 V CB -0.914 30.774 31.823 -0.225 0.000 1.284 23 V HN 0.161 nan 8.190 nan 0.000 0.533 24 A N 2.386 125.153 122.820 -0.087 0.000 2.507 24 A HA 0.493 4.783 4.320 -0.050 0.000 0.235 24 A C -1.680 175.881 177.584 -0.038 0.000 1.070 24 A CA -0.756 51.260 52.037 -0.035 0.000 0.768 24 A CB -0.542 18.446 19.000 -0.020 0.000 1.011 24 A HN 0.550 nan 8.150 nan 0.000 0.502 25 P HA 0.045 nan 4.420 nan 0.000 0.263 25 P C 0.968 178.268 177.300 -0.001 0.000 1.175 25 P CA 1.682 64.781 63.100 -0.002 0.000 0.761 25 P CB 0.337 32.043 31.700 0.010 0.000 0.794 26 G N 2.434 111.242 108.800 0.013 0.000 2.245 26 G HA2 -0.260 3.670 3.960 -0.050 0.000 0.264 26 G HA3 -0.260 3.670 3.960 -0.050 0.000 0.264 26 G C 0.075 174.995 174.900 0.034 0.000 0.985 26 G CA 0.221 45.341 45.100 0.034 0.000 0.625 26 G HN 0.600 nan 8.290 nan 0.000 0.536 27 K N 0.490 120.868 120.400 -0.037 0.000 2.123 27 K HA 0.629 4.919 4.320 -0.050 0.000 0.259 27 K C 0.571 176.954 176.600 -0.361 0.000 0.960 27 K CA -0.078 56.142 56.287 -0.111 0.000 0.872 27 K CB 1.886 34.320 32.500 -0.110 0.000 1.079 27 K HN 0.340 nan 8.250 nan 0.000 0.440 28 G N 1.412 109.807 108.800 -0.675 0.000 3.086 28 G HA2 0.667 4.597 3.960 -0.050 0.000 0.282 28 G HA3 0.667 4.597 3.960 -0.050 0.000 0.282 28 G C -1.119 173.231 174.900 -0.918 0.000 1.343 28 G CA -0.807 43.314 45.100 -1.631 0.000 0.895 28 G HN 0.455 nan 8.290 nan 0.000 0.557 29 I N 0.210 120.290 120.570 -0.816 0.000 2.474 29 I HA 0.358 4.497 4.170 -0.050 0.000 0.294 29 I C -0.975 175.190 176.117 0.081 0.000 1.005 29 I CA -0.788 60.383 61.300 -0.215 0.000 1.113 29 I CB 2.200 40.115 38.000 -0.142 0.000 1.289 29 I HN 0.310 nan 8.210 nan 0.000 0.436 30 L N 6.457 127.775 121.223 0.158 0.000 2.264 30 L HA 0.651 4.961 4.340 -0.050 0.000 0.289 30 L C 0.034 176.993 176.870 0.149 0.000 1.044 30 L CA -0.000 54.964 54.840 0.207 0.000 0.807 30 L CB 1.098 43.263 42.059 0.177 0.000 1.192 30 L HN 0.673 nan 8.230 nan 0.000 0.425 31 A N 4.961 127.878 122.820 0.162 0.000 2.621 31 A HA 0.691 4.981 4.320 -0.050 0.000 0.329 31 A C 0.571 178.200 177.584 0.074 0.000 1.458 31 A CA 0.112 52.231 52.037 0.137 0.000 1.052 31 A CB -0.101 18.998 19.000 0.165 0.000 1.142 31 A HN 1.087 nan 8.150 nan 0.000 0.523 32 A N 2.640 125.487 122.820 0.046 0.000 2.713 32 A HA 0.331 4.621 4.320 -0.050 0.000 0.296 32 A C 0.550 178.171 177.584 0.062 0.000 1.255 32 A CA 0.181 52.223 52.037 0.009 0.000 0.955 32 A CB -0.095 18.849 19.000 -0.093 0.000 1.149 32 A HN 0.714 nan 8.150 nan 0.000 0.538 33 D N -0.196 120.281 120.400 0.128 0.000 2.460 33 D HA 0.061 4.671 4.640 -0.050 0.000 0.229 33 D C -0.511 175.941 176.300 0.254 0.000 1.170 33 D CA -0.133 53.995 54.000 0.214 0.000 0.827 33 D CB -0.071 40.861 40.800 0.220 0.000 0.973 33 D HN 0.360 nan 8.370 nan 0.000 0.496 34 E N 1.166 121.450 120.200 0.140 0.000 2.376 34 E HA 0.116 4.436 4.350 -0.050 0.000 0.266 34 E C 0.616 177.076 176.600 -0.233 0.000 1.009 34 E CA -0.155 56.291 56.400 0.076 0.000 0.902 34 E CB 0.732 30.423 29.700 -0.014 0.000 0.972 34 E HN 0.271 nan 8.360 nan 0.000 0.439 35 S N 1.886 117.358 115.700 -0.380 0.000 2.580 35 S HA -0.019 4.421 4.470 -0.050 0.000 0.266 35 S C 1.048 175.267 174.600 -0.635 0.000 1.354 35 S CA -0.197 57.430 58.200 -0.955 0.000 1.008 35 S CB 0.859 63.747 63.200 -0.521 0.000 0.898 35 S HN 0.548 nan 8.310 nan 0.000 0.555 36 T N 1.391 115.558 114.554 -0.645 0.000 2.759 36 T HA -0.032 4.288 4.350 -0.050 0.000 0.269 36 T C 1.929 176.547 174.700 -0.137 0.000 1.042 36 T CA 1.586 63.545 62.100 -0.234 0.000 1.140 36 T CB -1.057 67.773 68.868 -0.063 0.000 0.864 36 T HN 0.883 nan 8.240 nan 0.000 0.455 37 G N 0.098 108.813 108.800 -0.142 0.000 2.572 37 G HA2 -0.059 3.871 3.960 -0.050 0.000 0.216 37 G HA3 -0.059 3.871 3.960 -0.050 0.000 0.216 37 G C 1.720 176.572 174.900 -0.079 0.000 1.133 37 G CA 0.854 45.903 45.100 -0.086 0.000 0.791 37 G HN 0.523 nan 8.290 nan 0.000 0.538 38 S N -0.034 115.604 115.700 -0.103 0.000 2.412 38 S HA 0.004 4.444 4.470 -0.050 0.000 0.223 38 S C 2.207 176.776 174.600 -0.051 0.000 1.048 38 S CA 0.525 58.689 58.200 -0.060 0.000 0.954 38 S CB -0.162 63.018 63.200 -0.033 0.000 0.840 38 S HN 0.145 nan 8.310 nan 0.000 0.503 39 I N 2.494 123.021 120.570 -0.071 0.000 2.454 39 I HA 0.026 4.166 4.170 -0.050 0.000 0.254 39 I C 2.203 178.298 176.117 -0.036 0.000 1.156 39 I CA 1.130 62.403 61.300 -0.046 0.000 1.433 39 I CB -0.690 37.293 38.000 -0.029 0.000 1.082 39 I HN 0.337 nan 8.210 nan 0.000 0.432 40 A N 0.263 123.060 122.820 -0.037 0.000 1.933 40 A HA -0.196 4.094 4.320 -0.050 0.000 0.218 40 A C 2.234 179.799 177.584 -0.031 0.000 1.175 40 A CA 1.519 53.541 52.037 -0.025 0.000 0.628 40 A CB -0.519 18.466 19.000 -0.025 0.000 0.814 40 A HN 0.323 nan 8.150 nan 0.000 0.444 41 K N -0.367 120.014 120.400 -0.033 0.000 2.148 41 K HA -0.049 4.241 4.320 -0.050 0.000 0.204 41 K C 2.053 178.628 176.600 -0.040 0.000 1.050 41 K CA 0.752 57.020 56.287 -0.032 0.000 0.942 41 K CB -0.320 32.165 32.500 -0.024 0.000 0.724 41 K HN 0.365 nan 8.250 nan 0.000 0.446 42 R N 0.911 121.382 120.500 -0.048 0.000 2.062 42 R HA 0.035 4.344 4.340 -0.050 0.000 0.231 42 R C 2.515 178.768 176.300 -0.079 0.000 1.136 42 R CA 0.889 56.948 56.100 -0.068 0.000 0.948 42 R CB -0.989 29.256 30.300 -0.093 0.000 0.845 42 R HN 0.209 nan 8.270 nan 0.000 0.430 43 L N 0.979 122.160 121.223 -0.070 0.000 2.131 43 L HA -0.156 4.154 4.340 -0.050 0.000 0.210 43 L C 2.768 179.588 176.870 -0.082 0.000 1.092 43 L CA 1.211 56.011 54.840 -0.067 0.000 0.759 43 L CB -0.482 41.569 42.059 -0.013 0.000 0.903 43 L HN 0.283 nan 8.230 nan 0.000 0.435 44 Q N 0.348 120.112 119.800 -0.061 0.000 2.167 44 Q HA -0.178 4.131 4.340 -0.050 0.000 0.202 44 Q C 2.227 178.191 176.000 -0.060 0.000 0.970 44 Q CA 1.726 57.495 55.803 -0.057 0.000 0.855 44 Q CB 0.072 28.785 28.738 -0.041 0.000 0.911 44 Q HN 0.565 nan 8.270 nan 0.000 0.438 45 S N 0.157 115.823 115.700 -0.058 0.000 2.555 45 S HA -0.050 4.390 4.470 -0.050 0.000 0.230 45 S C 1.387 175.951 174.600 -0.061 0.000 0.978 45 S CA 0.587 58.757 58.200 -0.051 0.000 0.934 45 S CB -0.406 62.769 63.200 -0.043 0.000 0.766 45 S HN 0.568 nan 8.310 nan 0.000 0.533 46 I N -3.474 117.043 120.570 -0.089 0.000 3.707 46 I HA 0.627 4.767 4.170 -0.050 0.000 0.330 46 I C 0.957 176.981 176.117 -0.155 0.000 1.572 46 I CA -0.358 60.872 61.300 -0.117 0.000 1.104 46 I CB -0.168 37.748 38.000 -0.140 0.000 1.240 46 I HN 0.170 nan 8.210 nan 0.000 0.475 47 G N 1.684 110.412 108.800 -0.120 0.000 2.233 47 G HA2 -0.255 3.675 3.960 -0.050 0.000 0.270 47 G HA3 -0.255 3.675 3.960 -0.050 0.000 0.270 47 G C 0.097 174.904 174.900 -0.156 0.000 1.011 47 G CA 0.835 45.863 45.100 -0.121 0.000 0.762 47 G HN 0.521 nan 8.290 nan 0.000 0.511 48 T N 0.418 114.864 114.554 -0.179 0.000 2.824 48 T HA 0.536 4.856 4.350 -0.050 0.000 0.280 48 T C 0.246 174.882 174.700 -0.107 0.000 0.995 48 T CA -0.114 61.866 62.100 -0.201 0.000 1.009 48 T CB 1.632 70.302 68.868 -0.331 0.000 0.955 48 T HN 0.590 nan 8.240 nan 0.000 0.452 49 E N 1.904 122.059 120.200 -0.075 0.000 2.301 49 E HA 0.266 4.586 4.350 -0.050 0.000 0.275 49 E C -0.286 176.314 176.600 0.000 0.000 1.030 49 E CA -0.882 55.498 56.400 -0.034 0.000 0.852 49 E CB 0.526 30.209 29.700 -0.027 0.000 1.060 49 E HN 0.393 nan 8.360 nan 0.000 0.401 50 N N 2.529 121.235 118.700 0.008 0.000 2.406 50 N HA 0.040 4.750 4.740 -0.050 0.000 0.269 50 N C -1.348 174.190 175.510 0.048 0.000 1.210 50 N CA 0.102 53.172 53.050 0.033 0.000 0.966 50 N CB 0.365 38.863 38.487 0.018 0.000 1.293 50 N HN 0.635 nan 8.380 nan 0.000 0.491 51 T N -0.466 114.133 114.554 0.075 0.000 2.906 51 T HA 0.280 4.600 4.350 -0.050 0.000 0.295 51 T C 0.953 175.721 174.700 0.113 0.000 1.075 51 T CA -0.827 61.321 62.100 0.080 0.000 1.005 51 T CB 1.568 70.477 68.868 0.068 0.000 1.136 51 T HN 0.406 nan 8.240 nan 0.000 0.498 52 E N 0.550 120.815 120.200 0.108 0.000 2.097 52 E HA -0.259 4.061 4.350 -0.050 0.000 0.196 52 E C 1.751 178.447 176.600 0.159 0.000 1.000 52 E CA 1.959 58.438 56.400 0.132 0.000 0.804 52 E CB -0.158 29.609 29.700 0.112 0.000 0.740 52 E HN 0.738 nan 8.360 nan 0.000 0.454 53 E N 0.686 120.973 120.200 0.145 0.000 2.051 53 E HA -0.185 4.135 4.350 -0.050 0.000 0.192 53 E C 1.762 178.512 176.600 0.250 0.000 0.991 53 E CA 1.717 58.221 56.400 0.173 0.000 0.799 53 E CB -0.375 29.399 29.700 0.123 0.000 0.748 53 E HN 0.311 nan 8.360 nan 0.000 0.449 54 N N 0.499 119.344 118.700 0.242 0.000 2.069 54 N HA -0.156 4.554 4.740 -0.050 0.000 0.191 54 N C 1.880 177.643 175.510 0.422 0.000 1.031 54 N CA 1.336 54.609 53.050 0.372 0.000 0.852 54 N CB -0.297 38.364 38.487 0.290 0.000 1.018 54 N HN 0.207 nan 8.380 nan 0.000 0.423 55 R N 0.779 121.457 120.500 0.298 0.000 2.081 55 R HA -0.050 4.259 4.340 -0.050 0.000 0.235 55 R C 2.344 178.803 176.300 0.264 0.000 1.131 55 R CA 0.878 57.139 56.100 0.268 0.000 0.960 55 R CB -0.234 30.190 30.300 0.207 0.000 0.856 55 R HN 0.266 nan 8.270 nan 0.000 0.436 56 R N 0.186 120.855 120.500 0.283 0.000 2.070 56 R HA -0.175 4.135 4.340 -0.050 0.000 0.233 56 R C 2.148 178.619 176.300 0.286 0.000 1.137 56 R CA 1.635 57.932 56.100 0.328 0.000 0.945 56 R CB -0.385 30.090 30.300 0.291 0.000 0.845 56 R HN 0.128 nan 8.270 nan 0.000 0.430 57 F N 0.506 120.536 119.950 0.135 0.000 2.069 57 F HA -0.300 4.193 4.527 -0.057 0.000 0.298 57 F C 2.151 177.836 175.800 -0.193 0.000 1.113 57 F CA 1.951 59.974 58.000 0.039 0.000 1.214 57 F CB -0.748 38.333 39.000 0.135 0.000 0.978 57 F HN 0.119 nan 8.300 nan 0.000 0.474 58 Y N 1.024 121.141 120.300 -0.306 0.000 2.128 58 Y HA -0.244 4.284 4.550 -0.037 0.000 0.284 58 Y C 2.492 178.073 175.900 -0.533 0.000 1.154 58 Y CA 1.966 59.642 58.100 -0.707 0.000 1.149 58 Y CB -0.645 37.493 38.460 -0.536 0.000 0.976 58 Y HN -0.095 nan 8.280 nan 0.000 0.505 59 R N 0.499 120.705 120.500 -0.491 0.000 2.096 59 R HA -0.177 4.133 4.340 -0.050 0.000 0.235 59 R C 2.440 178.253 176.300 -0.811 0.000 1.127 59 R CA 1.735 57.436 56.100 -0.665 0.000 0.968 59 R CB -0.893 29.124 30.300 -0.473 0.000 0.861 59 R HN 0.641 nan 8.270 nan 0.000 0.440 60 Q N 0.346 119.767 119.800 -0.631 0.000 2.084 60 Q HA -0.142 4.168 4.340 -0.050 0.000 0.202 60 Q C 2.009 177.681 176.000 -0.546 0.000 0.978 60 Q CA 1.546 57.061 55.803 -0.481 0.000 0.844 60 Q CB -0.217 28.441 28.738 -0.135 0.000 0.898 60 Q HN 0.442 nan 8.270 nan 0.000 0.426 61 L N 0.269 121.054 121.223 -0.729 0.000 2.081 61 L HA -0.218 4.092 4.340 -0.050 0.000 0.212 61 L C 2.041 178.559 176.870 -0.588 0.000 1.080 61 L CA 1.288 55.708 54.840 -0.700 0.000 0.754 61 L CB -0.107 41.428 42.059 -0.873 0.000 0.893 61 L HN 0.345 nan 8.230 nan 0.000 0.433 62 L N -0.884 119.876 121.223 -0.771 0.000 2.102 62 L HA -0.146 4.164 4.340 -0.050 0.000 0.202 62 L C 2.438 178.977 176.870 -0.552 0.000 1.076 62 L CA 0.773 55.105 54.840 -0.847 0.000 0.761 62 L CB -0.418 41.001 42.059 -1.067 0.000 0.921 62 L HN 0.251 nan 8.230 nan 0.000 0.444 63 L N -0.243 120.678 121.223 -0.503 0.000 2.275 63 L HA -0.111 4.199 4.340 -0.050 0.000 0.215 63 L C 2.064 178.829 176.870 -0.175 0.000 1.119 63 L CA 1.442 56.086 54.840 -0.326 0.000 0.790 63 L CB -0.708 41.083 42.059 -0.447 0.000 0.919 63 L HN 0.437 nan 8.230 nan 0.000 0.443 64 T N -3.211 111.233 114.554 -0.184 0.000 3.176 64 T HA 0.472 4.792 4.350 -0.050 0.000 0.263 64 T C 0.724 175.391 174.700 -0.055 0.000 1.021 64 T CA -0.059 61.984 62.100 -0.094 0.000 0.905 64 T CB 0.024 68.837 68.868 -0.092 0.000 1.057 64 T HN 0.151 nan 8.240 nan 0.000 0.558 65 A N 2.506 125.316 122.820 -0.016 0.000 2.475 65 A HA 0.391 4.681 4.320 -0.050 0.000 0.239 65 A C 0.539 178.134 177.584 0.018 0.000 1.087 65 A CA -0.162 51.899 52.037 0.040 0.000 0.779 65 A CB -0.377 18.738 19.000 0.190 0.000 1.036 65 A HN 0.791 nan 8.150 nan 0.000 0.506 66 D N -0.177 120.228 120.400 0.008 0.000 2.390 66 D HA 0.061 4.671 4.640 -0.050 0.000 0.236 66 D C 0.033 176.330 176.300 -0.005 0.000 1.189 66 D CA 0.013 54.013 54.000 -0.001 0.000 0.887 66 D CB 0.336 41.134 40.800 -0.004 0.000 1.198 66 D HN 0.397 nan 8.370 nan 0.000 0.444 67 D N 0.113 120.510 120.400 -0.004 0.000 2.421 67 D HA -0.148 4.462 4.640 -0.050 0.000 0.223 67 D C 1.558 177.850 176.300 -0.013 0.000 0.979 67 D CA 0.608 54.605 54.000 -0.005 0.000 0.959 67 D CB -0.059 40.740 40.800 -0.002 0.000 0.874 67 D HN 0.436 nan 8.370 nan 0.000 0.513 68 R N -0.205 120.282 120.500 -0.023 0.000 2.148 68 R HA -0.063 4.247 4.340 -0.050 0.000 0.223 68 R C 2.222 178.492 176.300 -0.051 0.000 1.088 68 R CA 0.779 56.858 56.100 -0.035 0.000 0.985 68 R CB 0.028 30.302 30.300 -0.043 0.000 0.880 68 R HN 0.252 nan 8.270 nan 0.000 0.451 69 V N -1.462 118.416 119.914 -0.061 0.000 2.871 69 V HA -0.074 4.016 4.120 -0.050 0.000 0.256 69 V C 1.300 177.381 176.094 -0.022 0.000 1.082 69 V CA 1.248 63.502 62.300 -0.078 0.000 1.105 69 V CB -0.458 31.305 31.823 -0.101 0.000 0.713 69 V HN 0.087 nan 8.190 nan 0.000 0.473 70 N N 2.044 120.739 118.700 -0.008 0.000 2.049 70 N HA -0.134 4.576 4.740 -0.050 0.000 0.198 70 N C -0.473 175.039 175.510 0.002 0.000 1.030 70 N CA 2.742 55.794 53.050 0.002 0.000 0.870 70 N CB -1.879 36.609 38.487 0.002 0.000 1.045 70 N HN 0.468 nan 8.380 nan 0.000 0.434 71 P HA 0.092 nan 4.420 nan 0.000 0.225 71 P C 0.740 178.047 177.300 0.012 0.000 1.156 71 P CA 0.728 63.829 63.100 0.002 0.000 0.787 71 P CB 0.102 31.803 31.700 0.001 0.000 0.802 72 C N -1.337 117.974 119.300 0.018 0.000 2.485 72 C HA 0.131 4.561 4.460 -0.050 0.000 0.278 72 C C 1.117 176.172 174.990 0.108 0.000 1.356 72 C CA 0.047 59.107 59.018 0.069 0.000 1.747 72 C CB -0.733 27.023 27.740 0.027 0.000 2.001 72 C HN 0.097 nan 8.230 nan 0.000 0.501 73 I N 2.122 122.726 120.570 0.056 0.000 2.306 73 I HA 0.258 4.397 4.170 -0.050 0.000 0.288 73 I C 1.358 177.465 176.117 -0.016 0.000 1.036 73 I CA 0.151 61.477 61.300 0.043 0.000 1.221 73 I CB 0.201 38.256 38.000 0.091 0.000 1.385 73 I HN 0.262 nan 8.210 nan 0.000 0.472 74 G N 4.746 113.490 108.800 -0.093 0.000 2.539 74 G HA2 0.316 4.246 3.960 -0.050 0.000 0.215 74 G HA3 0.316 4.246 3.960 -0.050 0.000 0.215 74 G C 0.625 175.478 174.900 -0.078 0.000 1.141 74 G CA 0.414 45.451 45.100 -0.104 0.000 0.806 74 G HN 0.723 nan 8.290 nan 0.000 0.533 75 G N -1.575 107.189 108.800 -0.059 0.000 2.677 75 G HA2 0.489 4.419 3.960 -0.050 0.000 0.291 75 G HA3 0.489 4.419 3.960 -0.050 0.000 0.291 75 G C -2.122 172.886 174.900 0.180 0.000 1.435 75 G CA -0.392 44.758 45.100 0.083 0.000 0.826 75 G HN 0.386 nan 8.290 nan 0.000 0.491 76 V N 1.189 121.273 119.914 0.283 0.000 2.577 76 V HA 0.449 4.538 4.120 -0.050 0.000 0.303 76 V C -0.226 175.934 176.094 0.110 0.000 1.042 76 V CA -0.579 61.814 62.300 0.156 0.000 0.872 76 V CB 1.587 33.428 31.823 0.031 0.000 0.998 76 V HN 0.676 nan 8.190 nan 0.000 0.423 77 I N 5.743 126.377 120.570 0.106 0.000 2.342 77 I HA 0.468 4.608 4.170 -0.050 0.000 0.291 77 I C -0.432 175.667 176.117 -0.029 0.000 1.010 77 I CA -0.151 61.149 61.300 -0.001 0.000 1.308 77 I CB 1.036 39.109 38.000 0.122 0.000 1.400 77 I HN 0.361 nan 8.210 nan 0.000 0.488 78 L N 5.405 126.568 121.223 -0.101 0.000 2.323 78 L HA 0.532 4.842 4.340 -0.050 0.000 0.265 78 L C -0.544 176.338 176.870 0.021 0.000 1.012 78 L CA -0.802 54.013 54.840 -0.042 0.000 0.820 78 L CB 2.096 44.092 42.059 -0.105 0.000 1.334 78 L HN 0.377 nan 8.230 nan 0.000 0.427 79 F N -0.290 119.640 119.950 -0.034 0.000 2.370 79 F HA 0.245 4.754 4.527 -0.030 0.000 0.324 79 F C 1.477 177.306 175.800 0.048 0.000 1.116 79 F CA 0.008 58.020 58.000 0.019 0.000 1.123 79 F CB 0.858 39.898 39.000 0.067 0.000 1.238 79 F HN 0.537 nan 8.300 nan 0.000 0.536 80 H N 1.578 120.121 119.070 -0.879 0.000 2.292 80 H HA -0.245 4.280 4.556 -0.053 0.000 0.292 80 H C 2.170 177.466 175.328 -0.053 0.000 1.100 80 H CA 2.718 58.507 56.048 -0.432 0.000 1.238 80 H CB -0.114 29.334 29.762 -0.522 0.000 1.355 80 H HN 0.816 nan 8.280 nan 0.000 0.484 81 E N -0.900 119.353 120.200 0.089 0.000 2.033 81 E HA -0.216 4.104 4.350 -0.050 0.000 0.199 81 E C 2.048 178.787 176.600 0.232 0.000 1.011 81 E CA 2.175 58.739 56.400 0.273 0.000 0.815 81 E CB -0.198 29.743 29.700 0.402 0.000 0.755 81 E HN 0.592 nan 8.360 nan 0.000 0.451 82 T N 1.707 116.414 114.554 0.255 0.000 2.737 82 T HA -0.206 4.114 4.350 -0.050 0.000 0.269 82 T C 1.809 176.626 174.700 0.195 0.000 1.040 82 T CA 1.294 63.556 62.100 0.269 0.000 1.142 82 T CB -0.352 68.629 68.868 0.188 0.000 0.861 82 T HN 0.162 nan 8.240 nan 0.000 0.456 83 L N 0.013 121.213 121.223 -0.037 0.000 2.191 83 L HA -0.040 4.270 4.340 -0.050 0.000 0.212 83 L C 1.215 177.795 176.870 -0.484 0.000 1.103 83 L CA 1.622 56.282 54.840 -0.300 0.000 0.769 83 L CB -0.476 41.251 42.059 -0.552 0.000 0.908 83 L HN 0.303 nan 8.230 nan 0.000 0.438 84 Y N -1.186 119.078 120.300 -0.061 0.000 2.555 84 Y HA 0.320 4.839 4.550 -0.051 0.000 0.259 84 Y C 0.972 176.818 175.900 -0.091 0.000 1.179 84 Y CA -0.550 57.504 58.100 -0.076 0.000 1.230 84 Y CB -0.086 38.319 38.460 -0.091 0.000 1.146 84 Y HN 0.237 nan 8.280 nan 0.000 0.526 85 Q N 0.591 120.367 119.800 -0.040 0.000 2.199 85 Q HA 0.442 4.752 4.340 -0.050 0.000 0.232 85 Q C -0.481 175.104 176.000 -0.692 0.000 0.969 85 Q CA -0.620 55.035 55.803 -0.246 0.000 0.925 85 Q CB 1.446 30.120 28.738 -0.106 0.000 1.198 85 Q HN 0.146 nan 8.270 nan 0.000 0.494 86 K N -0.213 119.741 120.400 -0.744 0.000 2.395 86 K HA 0.669 4.958 4.320 -0.050 0.000 0.247 86 K C -1.172 175.007 176.600 -0.702 0.000 0.973 86 K CA -0.752 55.112 56.287 -0.704 0.000 0.828 86 K CB 1.928 34.250 32.500 -0.296 0.000 1.272 86 K HN 0.619 nan 8.250 nan 0.000 0.439 87 A N 0.697 123.277 122.820 -0.401 0.000 2.272 87 A HA 0.151 4.441 4.320 -0.050 0.000 0.275 87 A C 0.340 177.904 177.584 -0.034 0.000 1.096 87 A CA -0.292 51.705 52.037 -0.067 0.000 0.822 87 A CB 0.120 19.171 19.000 0.085 0.000 1.088 87 A HN 0.825 nan 8.150 nan 0.000 0.495 88 D N 0.437 120.856 120.400 0.031 0.000 2.190 88 D HA -0.177 4.433 4.640 -0.050 0.000 0.200 88 D C 0.871 177.182 176.300 0.018 0.000 0.992 88 D CA 1.997 56.020 54.000 0.039 0.000 0.854 88 D CB -0.238 40.604 40.800 0.070 0.000 0.936 88 D HN 0.754 nan 8.370 nan 0.000 0.462 89 D N -1.182 119.225 120.400 0.012 0.000 2.336 89 D HA 0.143 4.753 4.640 -0.050 0.000 0.229 89 D C 1.527 177.821 176.300 -0.009 0.000 1.061 89 D CA 0.705 54.709 54.000 0.006 0.000 0.875 89 D CB -0.155 40.651 40.800 0.011 0.000 0.904 89 D HN 0.216 nan 8.370 nan 0.000 0.525 90 G N 0.147 108.931 108.800 -0.027 0.000 2.199 90 G HA2 -0.345 3.585 3.960 -0.050 0.000 0.254 90 G HA3 -0.345 3.585 3.960 -0.050 0.000 0.254 90 G C 0.334 175.199 174.900 -0.059 0.000 0.982 90 G CA -0.098 44.977 45.100 -0.042 0.000 0.632 90 G HN 0.457 nan 8.290 nan 0.000 0.529 91 R N 1.308 121.778 120.500 -0.051 0.000 2.347 91 R HA 0.370 4.680 4.340 -0.050 0.000 0.304 91 R C -2.412 173.830 176.300 -0.097 0.000 1.072 91 R CA -1.511 54.561 56.100 -0.047 0.000 0.980 91 R CB 0.504 30.799 30.300 -0.008 0.000 0.986 91 R HN 0.145 nan 8.270 nan 0.000 0.448 92 P HA -0.062 nan 4.420 nan 0.000 0.268 92 P C 0.230 177.501 177.300 -0.047 0.000 1.205 92 P CA 0.066 63.084 63.100 -0.136 0.000 0.771 92 P CB 0.351 32.002 31.700 -0.081 0.000 0.858 93 F N 3.606 123.511 119.950 -0.076 0.000 2.154 93 F HA -0.115 4.386 4.527 -0.044 0.000 0.301 93 F C -0.532 175.210 175.800 -0.096 0.000 1.087 93 F CA 1.618 59.565 58.000 -0.089 0.000 1.274 93 F CB -2.694 36.245 39.000 -0.102 0.000 1.009 93 F HN 0.433 nan 8.300 nan 0.000 0.485 94 P HA -0.203 nan 4.420 nan 0.000 0.217 94 P C 1.738 179.044 177.300 0.010 0.000 1.150 94 P CA 1.612 64.708 63.100 -0.007 0.000 0.832 94 P CB -0.168 31.486 31.700 -0.075 0.000 0.787 95 Q N -0.179 119.629 119.800 0.013 0.000 2.084 95 Q HA -0.132 4.177 4.340 -0.050 0.000 0.202 95 Q C 1.878 177.894 176.000 0.028 0.000 0.978 95 Q CA 1.518 57.330 55.803 0.014 0.000 0.844 95 Q CB -0.447 28.294 28.738 0.005 0.000 0.898 95 Q HN 0.023 nan 8.270 nan 0.000 0.426 96 V N 0.931 120.878 119.914 0.055 0.000 2.295 96 V HA -0.294 3.796 4.120 -0.050 0.000 0.246 96 V C 2.264 178.375 176.094 0.028 0.000 1.049 96 V CA 1.766 64.098 62.300 0.055 0.000 1.024 96 V CB -0.504 31.382 31.823 0.106 0.000 0.648 96 V HN 0.387 nan 8.190 nan 0.000 0.447 97 I N -0.369 120.214 120.570 0.022 0.000 2.163 97 I HA -0.292 3.848 4.170 -0.050 0.000 0.243 97 I C 2.576 178.705 176.117 0.019 0.000 1.085 97 I CA 1.798 63.104 61.300 0.009 0.000 1.347 97 I CB -0.471 37.529 38.000 0.000 0.000 1.044 97 I HN 0.256 nan 8.210 nan 0.000 0.408 98 K N 0.658 121.070 120.400 0.020 0.000 2.057 98 K HA -0.170 4.120 4.320 -0.050 0.000 0.207 98 K C 2.276 178.886 176.600 0.018 0.000 1.049 98 K CA 1.893 58.193 56.287 0.021 0.000 0.931 98 K CB -0.332 32.179 32.500 0.019 0.000 0.714 98 K HN 0.419 nan 8.250 nan 0.000 0.440 99 S N 1.341 117.051 115.700 0.016 0.000 2.440 99 S HA -0.146 4.294 4.470 -0.050 0.000 0.238 99 S C 1.417 176.025 174.600 0.013 0.000 1.010 99 S CA 1.162 59.370 58.200 0.014 0.000 0.972 99 S CB -0.155 63.053 63.200 0.014 0.000 0.774 99 S HN 0.229 nan 8.310 nan 0.000 0.501 100 K N 0.704 121.112 120.400 0.014 0.000 2.446 100 K HA 0.341 4.631 4.320 -0.050 0.000 0.203 100 K C 1.053 177.662 176.600 0.014 0.000 1.027 100 K CA 0.274 56.569 56.287 0.013 0.000 1.166 100 K CB -0.002 32.507 32.500 0.014 0.000 0.869 100 K HN 0.503 nan 8.250 nan 0.000 0.504 101 G N 1.047 109.856 108.800 0.015 0.000 2.155 101 G HA2 -0.256 3.674 3.960 -0.050 0.000 0.257 101 G HA3 -0.256 3.674 3.960 -0.050 0.000 0.257 101 G C 0.312 175.222 174.900 0.017 0.000 0.983 101 G CA 0.013 45.121 45.100 0.014 0.000 0.676 101 G HN 0.495 nan 8.290 nan 0.000 0.528 102 G N -1.132 107.683 108.800 0.026 0.000 2.412 102 G HA2 0.681 4.611 3.960 -0.050 0.000 0.318 102 G HA3 0.681 4.611 3.960 -0.050 0.000 0.318 102 G C -0.080 174.859 174.900 0.065 0.000 1.146 102 G CA -0.060 45.063 45.100 0.038 0.000 0.882 102 G HN 0.872 nan 8.290 nan 0.000 0.501 103 V N 1.045 121.022 119.914 0.105 0.000 2.509 103 V HA 0.266 4.356 4.120 -0.050 0.000 0.284 103 V C 0.318 176.594 176.094 0.303 0.000 1.047 103 V CA -0.645 61.769 62.300 0.189 0.000 0.952 103 V CB 1.520 33.462 31.823 0.199 0.000 0.988 103 V HN 0.476 nan 8.190 nan 0.000 0.469 104 V N 3.861 123.869 119.914 0.157 0.000 2.461 104 V HA 0.670 4.760 4.120 -0.050 0.000 0.275 104 V C 0.797 176.643 176.094 -0.414 0.000 1.047 104 V CA 0.058 62.333 62.300 -0.042 0.000 0.955 104 V CB 1.038 32.808 31.823 -0.088 0.000 0.988 104 V HN 1.023 nan 8.190 nan 0.000 0.471 105 G N 3.644 111.923 108.800 -0.868 0.000 2.473 105 G HA2 0.750 4.680 3.960 -0.050 0.000 0.321 105 G HA3 0.750 4.680 3.960 -0.050 0.000 0.321 105 G C -1.557 172.877 174.900 -0.776 0.000 1.200 105 G CA -0.581 43.485 45.100 -1.723 0.000 0.963 105 G HN 0.613 nan 8.290 nan 0.000 0.483 106 I N -0.047 120.148 120.570 -0.625 0.000 2.569 106 I HA 0.438 4.578 4.170 -0.050 0.000 0.290 106 I C -0.343 175.622 176.117 -0.252 0.000 1.088 106 I CA -1.133 59.892 61.300 -0.457 0.000 1.047 106 I CB 2.071 39.629 38.000 -0.737 0.000 1.237 106 I HN 0.334 nan 8.210 nan 0.000 0.421 107 K N 6.425 126.737 120.400 -0.147 0.000 2.339 107 K HA 0.340 4.630 4.320 -0.050 0.000 0.286 107 K C 0.200 176.780 176.600 -0.034 0.000 1.050 107 K CA 0.097 56.363 56.287 -0.035 0.000 0.956 107 K CB 1.035 33.559 32.500 0.041 0.000 0.990 107 K HN 0.625 nan 8.250 nan 0.000 0.475 108 V N -0.088 119.850 119.914 0.039 0.000 3.432 108 V HA 0.109 4.199 4.120 -0.050 0.000 0.298 108 V C 0.065 176.165 176.094 0.010 0.000 1.464 108 V CA -0.232 62.145 62.300 0.129 0.000 1.046 108 V CB -0.396 31.630 31.823 0.338 0.000 0.887 108 V HN 0.758 nan 8.190 nan 0.000 0.441 109 D N 0.509 120.726 120.400 -0.304 0.000 2.329 109 D HA 0.268 4.877 4.640 -0.050 0.000 0.246 109 D C 0.175 176.187 176.300 -0.481 0.000 1.111 109 D CA -0.406 53.079 54.000 -0.858 0.000 0.941 109 D CB 0.910 40.768 40.800 -1.570 0.000 1.169 109 D HN 0.212 nan 8.370 nan 0.000 0.441 110 K N 1.134 121.260 120.400 -0.457 0.000 2.965 110 K HA 0.427 4.716 4.320 -0.050 0.000 0.216 110 K C 0.249 176.703 176.600 -0.244 0.000 1.164 110 K CA -0.343 55.802 56.287 -0.237 0.000 1.153 110 K CB 0.365 32.787 32.500 -0.130 0.000 1.045 110 K HN 0.750 nan 8.250 nan 0.000 0.460 111 G N 0.644 109.239 108.800 -0.341 0.000 2.795 111 G HA2 -0.244 3.685 3.960 -0.050 0.000 0.664 111 G HA3 -0.244 3.685 3.960 -0.050 0.000 0.664 111 G C -0.226 174.516 174.900 -0.264 0.000 1.381 111 G CA -0.508 44.419 45.100 -0.289 0.000 0.853 111 G HN 0.224 nan 8.290 nan 0.000 0.545 112 V N -1.837 117.956 119.914 -0.201 0.000 2.997 112 V HA 0.909 4.999 4.120 -0.050 0.000 0.311 112 V C 0.955 176.996 176.094 -0.088 0.000 1.066 112 V CA 0.102 62.320 62.300 -0.137 0.000 1.039 112 V CB 1.269 33.025 31.823 -0.112 0.000 1.081 112 V HN 2.321 nan 8.190 nan 0.000 0.467 113 V N -1.053 118.830 119.914 -0.053 0.000 2.971 113 V HA 0.740 4.830 4.120 -0.050 0.000 0.309 113 V C -2.811 173.274 176.094 -0.015 0.000 1.130 113 V CA -2.127 60.155 62.300 -0.031 0.000 0.964 113 V CB 1.834 33.644 31.823 -0.020 0.000 1.029 113 V HN 0.910 nan 8.190 nan 0.000 0.427 114 P HA 0.318 nan 4.420 nan 0.000 0.271 114 P C -0.802 176.502 177.300 0.006 0.000 1.216 114 P CA -0.105 62.995 63.100 -0.001 0.000 0.776 114 P CB 1.190 32.890 31.700 -0.000 0.000 0.881 115 L N 2.561 123.790 121.223 0.011 0.000 2.255 115 L HA 0.397 4.707 4.340 -0.050 0.000 0.289 115 L C 1.019 177.897 176.870 0.013 0.000 1.046 115 L CA -0.859 53.989 54.840 0.014 0.000 0.816 115 L CB 0.957 43.026 42.059 0.018 0.000 1.197 115 L HN 0.431 nan 8.230 nan 0.000 0.427 116 A N 2.604 125.430 122.820 0.011 0.000 2.520 116 A HA 0.435 4.725 4.320 -0.050 0.000 0.235 116 A C 1.293 178.883 177.584 0.010 0.000 1.065 116 A CA 0.717 52.760 52.037 0.010 0.000 0.764 116 A CB 0.060 19.065 19.000 0.008 0.000 1.002 116 A HN 1.133 nan 8.150 nan 0.000 0.502 117 G N 0.821 109.626 108.800 0.008 0.000 2.179 117 G HA2 -0.143 3.787 3.960 -0.050 0.000 0.260 117 G HA3 -0.143 3.787 3.960 -0.050 0.000 0.260 117 G C 0.489 175.393 174.900 0.007 0.000 0.977 117 G CA 1.277 46.381 45.100 0.005 0.000 0.641 117 G HN 2.206 nan 8.290 nan 0.000 0.533 118 T N -2.432 112.131 114.554 0.014 0.000 2.927 118 T HA 0.612 4.931 4.350 -0.050 0.000 0.286 118 T C -0.072 174.647 174.700 0.032 0.000 1.040 118 T CA -0.177 61.936 62.100 0.022 0.000 1.010 118 T CB 1.931 70.815 68.868 0.026 0.000 1.177 118 T HN 0.299 nan 8.240 nan 0.000 0.546 119 N N 0.148 118.878 118.700 0.050 0.000 3.034 119 N HA 0.365 5.075 4.740 -0.050 0.000 0.265 119 N C 1.250 176.791 175.510 0.052 0.000 1.166 119 N CA 0.626 53.714 53.050 0.064 0.000 1.081 119 N CB -0.951 37.603 38.487 0.113 0.000 1.378 119 N HN 1.211 nan 8.380 nan 0.000 0.520 120 G N 1.155 109.977 108.800 0.038 0.000 2.153 120 G HA2 -0.277 3.653 3.960 -0.050 0.000 0.252 120 G HA3 -0.277 3.653 3.960 -0.050 0.000 0.252 120 G C -0.086 174.830 174.900 0.027 0.000 0.994 120 G CA 0.251 45.370 45.100 0.030 0.000 0.698 120 G HN 0.588 nan 8.290 nan 0.000 0.521 121 E N 0.278 120.495 120.200 0.028 0.000 2.349 121 E HA 0.588 4.907 4.350 -0.050 0.000 0.262 121 E C 0.786 177.396 176.600 0.016 0.000 1.088 121 E CA 0.284 56.699 56.400 0.025 0.000 0.899 121 E CB 0.939 30.657 29.700 0.030 0.000 1.044 121 E HN 0.459 nan 8.360 nan 0.000 0.420 122 T N -1.851 112.711 114.554 0.013 0.000 2.864 122 T HA 0.593 4.913 4.350 -0.050 0.000 0.289 122 T C -0.234 174.474 174.700 0.014 0.000 1.082 122 T CA -0.783 61.321 62.100 0.005 0.000 1.009 122 T CB 2.002 70.863 68.868 -0.011 0.000 1.234 122 T HN 0.403 nan 8.240 nan 0.000 0.526 123 T N -0.761 113.802 114.554 0.015 0.000 2.804 123 T HA 0.691 5.011 4.350 -0.050 0.000 0.290 123 T C -1.216 173.502 174.700 0.030 0.000 1.099 123 T CA -0.448 61.677 62.100 0.041 0.000 1.011 123 T CB 1.706 70.606 68.868 0.055 0.000 1.291 123 T HN 0.868 nan 8.240 nan 0.000 0.523 124 T N 2.085 116.694 114.554 0.093 0.000 2.863 124 T HA 0.594 4.914 4.350 -0.050 0.000 0.285 124 T C -0.665 174.104 174.700 0.115 0.000 1.009 124 T CA -0.727 61.373 62.100 0.001 0.000 0.989 124 T CB 1.566 70.351 68.868 -0.139 0.000 1.004 124 T HN 0.731 nan 8.240 nan 0.000 0.455 125 Q N 0.577 120.335 119.800 -0.070 0.000 2.252 125 Q HA 0.783 5.093 4.340 -0.050 0.000 0.256 125 Q C 0.477 176.423 176.000 -0.089 0.000 1.020 125 Q CA -1.050 54.778 55.803 0.041 0.000 0.913 125 Q CB 1.508 30.248 28.738 0.004 0.000 1.286 125 Q HN 0.856 nan 8.270 nan 0.000 0.480 126 G N -0.429 108.459 108.800 0.146 0.000 2.559 126 G HA2 -0.157 3.773 3.960 -0.050 0.000 0.202 126 G HA3 -0.157 3.773 3.960 -0.050 0.000 0.202 126 G C 0.426 175.558 174.900 0.386 0.000 0.992 126 G CA 0.023 45.213 45.100 0.150 0.000 0.764 126 G HN 0.483 nan 8.290 nan 0.000 0.525 127 L N 0.799 122.254 121.223 0.387 0.000 2.156 127 L HA 0.148 4.458 4.340 -0.050 0.000 0.208 127 L C 0.557 177.516 176.870 0.148 0.000 1.095 127 L CA 0.503 55.491 54.840 0.246 0.000 0.770 127 L CB -0.373 41.775 42.059 0.148 0.000 0.914 127 L HN 0.072 nan 8.230 nan 0.000 0.439 128 D N 1.363 121.832 120.400 0.116 0.000 2.451 128 D HA 0.171 4.781 4.640 -0.050 0.000 0.254 128 D C 1.269 177.604 176.300 0.059 0.000 1.204 128 D CA 1.194 55.236 54.000 0.070 0.000 0.896 128 D CB 0.598 41.428 40.800 0.050 0.000 1.136 128 D HN 0.323 nan 8.370 nan 0.000 0.499 129 G N 2.093 110.919 108.800 0.043 0.000 2.166 129 G HA2 -0.357 3.573 3.960 -0.050 0.000 0.260 129 G HA3 -0.357 3.573 3.960 -0.050 0.000 0.260 129 G C 1.023 175.947 174.900 0.040 0.000 0.986 129 G CA 0.540 45.656 45.100 0.027 0.000 0.683 129 G HN 0.516 nan 8.290 nan 0.000 0.527 130 L N 1.142 122.413 121.223 0.080 0.000 2.079 130 L HA 0.068 4.378 4.340 -0.050 0.000 0.210 130 L C 2.742 179.662 176.870 0.082 0.000 1.081 130 L CA 3.075 57.986 54.840 0.119 0.000 0.752 130 L CB -0.818 41.349 42.059 0.181 0.000 0.896 130 L HN 0.396 nan 8.230 nan 0.000 0.433 131 S N -0.789 114.941 115.700 0.051 0.000 2.359 131 S HA -0.232 4.208 4.470 -0.050 0.000 0.224 131 S C 1.863 176.471 174.600 0.013 0.000 1.035 131 S CA 1.680 59.899 58.200 0.031 0.000 1.018 131 S CB -0.225 62.986 63.200 0.019 0.000 0.876 131 S HN 0.610 nan 8.310 nan 0.000 0.448 132 E N 0.825 121.022 120.200 -0.004 0.000 2.106 132 E HA 0.009 4.329 4.350 -0.050 0.000 0.192 132 E C 2.403 178.957 176.600 -0.076 0.000 0.984 132 E CA 0.853 57.234 56.400 -0.032 0.000 0.806 132 E CB -0.140 29.539 29.700 -0.035 0.000 0.750 132 E HN 0.446 nan 8.360 nan 0.000 0.458 133 R N -0.286 120.160 120.500 -0.090 0.000 2.075 133 R HA -0.053 4.257 4.340 -0.050 0.000 0.232 133 R C 2.320 178.473 176.300 -0.245 0.000 1.126 133 R CA 1.289 57.239 56.100 -0.250 0.000 0.963 133 R CB -0.669 29.543 30.300 -0.148 0.000 0.858 133 R HN 0.270 nan 8.270 nan 0.000 0.435 134 C N 0.270 119.582 119.300 0.020 0.000 2.425 134 C HA -0.044 4.386 4.460 -0.050 0.000 0.277 134 C C 2.944 177.981 174.990 0.077 0.000 1.280 134 C CA 0.772 59.873 59.018 0.138 0.000 1.744 134 C CB -0.909 26.904 27.740 0.121 0.000 1.989 134 C HN 0.575 nan 8.230 nan 0.000 0.491 135 A N -0.263 122.567 122.820 0.016 0.000 1.930 135 A HA -0.224 4.065 4.320 -0.050 0.000 0.217 135 A C 2.071 179.658 177.584 0.005 0.000 1.175 135 A CA 2.034 54.079 52.037 0.013 0.000 0.627 135 A CB -0.597 18.402 19.000 -0.002 0.000 0.815 135 A HN 0.568 nan 8.150 nan 0.000 0.443 136 Q N -1.144 118.622 119.800 -0.055 0.000 2.046 136 Q HA -0.140 4.170 4.340 -0.050 0.000 0.200 136 Q C 1.745 177.765 176.000 0.034 0.000 0.975 136 Q CA 1.883 57.651 55.803 -0.058 0.000 0.836 136 Q CB -0.576 28.065 28.738 -0.161 0.000 0.896 136 Q HN 0.676 nan 8.270 nan 0.000 0.428 137 Y N 0.457 120.800 120.300 0.071 0.000 2.165 137 Y HA -0.169 4.353 4.550 -0.047 0.000 0.286 137 Y C 2.215 178.114 175.900 -0.003 0.000 1.155 137 Y CA 1.541 59.660 58.100 0.031 0.000 1.164 137 Y CB -0.704 37.764 38.460 0.014 0.000 0.978 137 Y HN 0.121 nan 8.280 nan 0.000 0.513 138 K N 1.014 121.517 120.400 0.172 0.000 2.032 138 K HA -0.186 4.104 4.320 -0.050 0.000 0.209 138 K C 1.796 178.438 176.600 0.069 0.000 1.048 138 K CA 1.805 58.150 56.287 0.096 0.000 0.927 138 K CB -0.240 32.306 32.500 0.076 0.000 0.712 138 K HN 0.194 nan 8.250 nan 0.000 0.441 139 K N 0.089 120.528 120.400 0.065 0.000 2.209 139 K HA -0.098 4.191 4.320 -0.050 0.000 0.204 139 K C 0.550 177.182 176.600 0.053 0.000 1.048 139 K CA 1.340 57.657 56.287 0.050 0.000 0.940 139 K CB -0.005 32.521 32.500 0.044 0.000 0.729 139 K HN 0.237 nan 8.250 nan 0.000 0.451 140 D N -0.561 119.883 120.400 0.074 0.000 2.370 140 D HA 0.085 4.695 4.640 -0.050 0.000 0.230 140 D C 0.876 177.159 176.300 -0.028 0.000 1.143 140 D CA 0.432 54.457 54.000 0.041 0.000 0.834 140 D CB 0.829 41.681 40.800 0.087 0.000 0.944 140 D HN 0.394 nan 8.370 nan 0.000 0.504 141 G N 0.310 109.107 108.800 -0.004 0.000 2.194 141 G HA2 -0.192 3.738 3.960 -0.050 0.000 0.236 141 G HA3 -0.192 3.738 3.960 -0.050 0.000 0.236 141 G C 0.546 175.424 174.900 -0.036 0.000 0.987 141 G CA -0.020 45.066 45.100 -0.023 0.000 0.635 141 G HN 0.582 nan 8.290 nan 0.000 0.520 142 A N 0.099 122.894 122.820 -0.043 0.000 2.363 142 A HA 0.650 4.940 4.320 -0.050 0.000 0.270 142 A C 0.758 178.335 177.584 -0.012 0.000 1.121 142 A CA 0.543 52.524 52.037 -0.093 0.000 0.800 142 A CB 0.525 19.430 19.000 -0.158 0.000 1.052 142 A HN 0.131 nan 8.150 nan 0.000 0.493 143 D N 0.187 120.597 120.400 0.016 0.000 2.479 143 D HA 0.202 4.812 4.640 -0.050 0.000 0.221 143 D C -0.394 176.042 176.300 0.227 0.000 1.104 143 D CA 0.868 54.946 54.000 0.129 0.000 0.849 143 D CB 0.445 41.347 40.800 0.170 0.000 1.072 143 D HN 0.553 nan 8.370 nan 0.000 0.502 144 F N 0.079 120.040 119.950 0.019 0.000 2.643 144 F HA 0.797 5.291 4.527 -0.054 0.000 0.314 144 F C -1.146 174.682 175.800 0.046 0.000 1.096 144 F CA -1.551 56.467 58.000 0.030 0.000 0.953 144 F CB 1.181 40.193 39.000 0.020 0.000 1.345 144 F HN -0.192 nan 8.300 nan 0.000 0.468 145 A N 1.694 124.638 122.820 0.208 0.000 2.437 145 A HA 0.872 5.162 4.320 -0.050 0.000 0.292 145 A C -1.490 176.311 177.584 0.361 0.000 1.173 145 A CA -0.980 51.156 52.037 0.165 0.000 0.785 145 A CB 2.069 21.234 19.000 0.276 0.000 1.351 145 A HN 0.898 nan 8.150 nan 0.000 0.431 146 K N 0.137 120.718 120.400 0.303 0.000 2.502 146 K HA 0.417 4.707 4.320 -0.050 0.000 0.257 146 K C -2.318 174.337 176.600 0.091 0.000 0.938 146 K CA -0.444 56.000 56.287 0.262 0.000 0.819 146 K CB 2.050 34.662 32.500 0.187 0.000 1.333 146 K HN 0.773 nan 8.250 nan 0.000 0.434 147 W N 4.930 126.015 121.300 -0.358 0.000 3.097 147 W HA 0.423 5.057 4.660 -0.044 0.000 0.335 147 W C -1.787 174.516 176.519 -0.359 0.000 1.114 147 W CA -0.604 56.374 57.345 -0.613 0.000 1.231 147 W CB 1.589 30.110 29.460 -1.565 0.000 1.388 147 W HN 0.687 nan 8.180 nan 0.000 0.485 148 R N 5.039 125.317 120.500 -0.369 0.000 2.393 148 R HA 0.627 4.937 4.340 -0.050 0.000 0.315 148 R C -1.361 174.832 176.300 -0.179 0.000 0.952 148 R CA -0.055 55.926 56.100 -0.197 0.000 0.842 148 R CB 0.907 31.035 30.300 -0.286 0.000 1.163 148 R HN 0.433 nan 8.270 nan 0.000 0.450 149 C N 3.997 123.310 119.300 0.021 0.000 2.376 149 C HA 0.613 5.043 4.460 -0.050 0.000 0.335 149 C C -0.440 174.556 174.990 0.009 0.000 1.229 149 C CA -0.596 58.447 59.018 0.041 0.000 1.867 149 C CB 1.444 29.256 27.740 0.121 0.000 2.319 149 C HN 0.558 nan 8.230 nan 0.000 0.515 150 V N 4.694 124.605 119.914 -0.005 0.000 2.487 150 V HA 0.562 4.652 4.120 -0.050 0.000 0.298 150 V C -0.304 175.801 176.094 0.019 0.000 1.028 150 V CA -0.298 62.006 62.300 0.007 0.000 0.860 150 V CB 1.329 33.144 31.823 -0.013 0.000 0.991 150 V HN 0.690 nan 8.190 nan 0.000 0.427 151 L N 3.951 125.192 121.223 0.030 0.000 2.341 151 L HA 0.722 5.032 4.340 -0.050 0.000 0.267 151 L C -0.391 176.498 176.870 0.033 0.000 1.009 151 L CA -0.730 54.127 54.840 0.028 0.000 0.819 151 L CB 2.362 44.436 42.059 0.025 0.000 1.323 151 L HN 0.559 nan 8.230 nan 0.000 0.425 152 K N 1.779 122.195 120.400 0.027 0.000 2.426 152 K HA 0.596 4.885 4.320 -0.050 0.000 0.251 152 K C -1.369 175.227 176.600 -0.007 0.000 0.941 152 K CA -0.634 55.669 56.287 0.027 0.000 0.808 152 K CB 2.094 34.620 32.500 0.043 0.000 1.265 152 K HN 0.507 nan 8.250 nan 0.000 0.432 153 I N 3.244 123.778 120.570 -0.060 0.000 2.312 153 I HA 0.367 4.507 4.170 -0.050 0.000 0.291 153 I C 0.512 176.583 176.117 -0.076 0.000 1.031 153 I CA -0.169 61.041 61.300 -0.151 0.000 1.293 153 I CB 1.347 39.043 38.000 -0.506 0.000 1.403 153 I HN 0.799 nan 8.210 nan 0.000 0.484 154 G N 4.172 112.946 108.800 -0.044 0.000 2.782 154 G HA2 0.239 4.169 3.960 -0.050 0.000 0.304 154 G HA3 0.239 4.169 3.960 -0.050 0.000 0.304 154 G C 0.215 175.071 174.900 -0.073 0.000 1.315 154 G CA -0.207 44.874 45.100 -0.031 0.000 0.791 154 G HN 0.391 nan 8.290 nan 0.000 0.519 155 E N -0.080 120.025 120.200 -0.158 0.000 2.085 155 E HA -0.102 4.217 4.350 -0.050 0.000 0.194 155 E C 1.070 177.472 176.600 -0.330 0.000 0.994 155 E CA 1.264 57.477 56.400 -0.311 0.000 0.801 155 E CB -0.032 29.346 29.700 -0.535 0.000 0.743 155 E HN 0.512 nan 8.360 nan 0.000 0.453 156 H N -0.939 118.144 119.070 0.021 0.000 2.662 156 H HA 0.225 4.751 4.556 -0.050 0.000 0.268 156 H C 0.200 175.542 175.328 0.023 0.000 1.152 156 H CA 0.258 56.319 56.048 0.022 0.000 1.072 156 H CB 0.428 30.202 29.762 0.021 0.000 1.660 156 H HN 0.044 nan 8.280 nan 0.000 0.584 157 T N -1.074 113.532 114.554 0.086 0.000 2.906 157 T HA 0.415 4.735 4.350 -0.050 0.000 0.295 157 T C -3.171 171.549 174.700 0.033 0.000 1.061 157 T CA -2.264 59.874 62.100 0.063 0.000 1.000 157 T CB 3.365 72.264 68.868 0.051 0.000 1.103 157 T HN -0.178 nan 8.240 nan 0.000 0.486 158 P HA 0.217 nan 4.420 nan 0.000 0.271 158 P C 0.156 177.488 177.300 0.054 0.000 1.216 158 P CA -0.180 62.944 63.100 0.040 0.000 0.776 158 P CB 0.790 32.506 31.700 0.027 0.000 0.881 159 S N 1.692 117.425 115.700 0.054 0.000 2.645 159 S HA 0.418 4.858 4.470 -0.050 0.000 0.266 159 S C 1.594 176.218 174.600 0.040 0.000 1.258 159 S CA -0.059 58.174 58.200 0.054 0.000 0.990 159 S CB 0.549 63.778 63.200 0.048 0.000 0.967 159 S HN 0.509 nan 8.310 nan 0.000 0.556 160 A N 0.682 123.524 122.820 0.037 0.000 1.865 160 A HA -0.057 4.233 4.320 -0.050 0.000 0.217 160 A C 2.094 179.691 177.584 0.023 0.000 1.191 160 A CA 1.781 53.835 52.037 0.029 0.000 0.623 160 A CB -1.246 17.770 19.000 0.027 0.000 0.826 160 A HN 0.982 nan 8.150 nan 0.000 0.444 161 L N -0.123 121.113 121.223 0.022 0.000 1.989 161 L HA -0.104 4.206 4.340 -0.050 0.000 0.211 161 L C 2.675 179.557 176.870 0.020 0.000 1.071 161 L CA 2.499 57.351 54.840 0.019 0.000 0.749 161 L CB -1.041 41.029 42.059 0.018 0.000 0.890 161 L HN 0.366 nan 8.230 nan 0.000 0.431 162 A N -0.061 122.773 122.820 0.023 0.000 1.892 162 A HA -0.248 4.042 4.320 -0.050 0.000 0.218 162 A C 2.297 179.892 177.584 0.019 0.000 1.188 162 A CA 2.489 54.540 52.037 0.024 0.000 0.631 162 A CB -1.061 17.955 19.000 0.027 0.000 0.822 162 A HN 0.576 nan 8.150 nan 0.000 0.447 163 I N -1.095 119.485 120.570 0.017 0.000 2.179 163 I HA -0.274 3.866 4.170 -0.050 0.000 0.242 163 I C 2.778 178.896 176.117 0.002 0.000 1.088 163 I CA 1.691 62.995 61.300 0.008 0.000 1.357 163 I CB -0.386 37.618 38.000 0.006 0.000 1.051 163 I HN 0.415 nan 8.210 nan 0.000 0.409 164 M N 1.047 120.651 119.600 0.007 0.000 2.067 164 M HA -0.242 4.207 4.480 -0.050 0.000 0.260 164 M C 2.237 178.539 176.300 0.004 0.000 1.069 164 M CA 2.140 57.444 55.300 0.006 0.000 1.117 164 M CB -0.790 31.817 32.600 0.012 0.000 1.334 164 M HN 0.162 nan 8.290 nan 0.000 0.407 165 E N 0.921 121.127 120.200 0.011 0.000 2.058 165 E HA -0.190 4.130 4.350 -0.050 0.000 0.194 165 E C 1.672 178.277 176.600 0.008 0.000 0.997 165 E CA 2.076 58.485 56.400 0.014 0.000 0.801 165 E CB -0.645 29.069 29.700 0.023 0.000 0.746 165 E HN 0.581 nan 8.360 nan 0.000 0.450 166 N N -0.064 118.644 118.700 0.013 0.000 2.166 166 N HA -0.132 4.578 4.740 -0.050 0.000 0.186 166 N C 1.620 177.113 175.510 -0.028 0.000 1.019 166 N CA 1.363 54.425 53.050 0.019 0.000 0.856 166 N CB -0.222 38.282 38.487 0.029 0.000 0.993 166 N HN 0.330 nan 8.380 nan 0.000 0.426 167 A N 1.094 123.887 122.820 -0.045 0.000 1.930 167 A HA -0.128 4.162 4.320 -0.050 0.000 0.217 167 A C 2.108 179.613 177.584 -0.132 0.000 1.175 167 A CA 1.387 53.371 52.037 -0.088 0.000 0.627 167 A CB -0.600 18.360 19.000 -0.065 0.000 0.815 167 A HN 0.285 nan 8.150 nan 0.000 0.443 168 N N -0.438 118.205 118.700 -0.095 0.000 2.142 168 N HA -0.115 4.595 4.740 -0.050 0.000 0.186 168 N C 1.539 176.902 175.510 -0.246 0.000 1.023 168 N CA 1.481 54.452 53.050 -0.131 0.000 0.852 168 N CB -0.236 38.245 38.487 -0.010 0.000 0.998 168 N HN 0.140 nan 8.380 nan 0.000 0.424 169 V N 0.311 120.123 119.914 -0.169 0.000 2.427 169 V HA -0.062 4.028 4.120 -0.050 0.000 0.248 169 V C 2.030 177.844 176.094 -0.466 0.000 1.051 169 V CA 1.161 63.322 62.300 -0.231 0.000 1.048 169 V CB -0.351 31.448 31.823 -0.041 0.000 0.666 169 V HN 0.349 nan 8.190 nan 0.000 0.456 170 L N 0.021 121.009 121.223 -0.390 0.000 2.046 170 L HA -0.138 4.172 4.340 -0.050 0.000 0.208 170 L C 2.739 179.417 176.870 -0.320 0.000 1.077 170 L CA 1.723 56.314 54.840 -0.416 0.000 0.747 170 L CB -0.739 41.186 42.059 -0.222 0.000 0.896 170 L HN 0.433 nan 8.230 nan 0.000 0.432 171 A N -0.526 122.056 122.820 -0.398 0.000 1.933 171 A HA -0.177 4.113 4.320 -0.050 0.000 0.218 171 A C 2.360 179.626 177.584 -0.529 0.000 1.175 171 A CA 1.195 52.934 52.037 -0.496 0.000 0.628 171 A CB -0.361 18.185 19.000 -0.756 0.000 0.814 171 A HN 0.230 nan 8.150 nan 0.000 0.444 172 R N -1.371 118.801 120.500 -0.547 0.000 2.073 172 R HA -0.146 4.163 4.340 -0.050 0.000 0.234 172 R C 2.110 178.255 176.300 -0.258 0.000 1.134 172 R CA 1.794 57.705 56.100 -0.314 0.000 0.952 172 R CB -1.186 28.982 30.300 -0.220 0.000 0.850 172 R HN 0.790 nan 8.270 nan 0.000 0.433 173 Y N 1.047 121.030 120.300 -0.527 0.000 2.128 173 Y HA -0.196 4.326 4.550 -0.047 0.000 0.284 173 Y C 2.152 177.894 175.900 -0.263 0.000 1.154 173 Y CA 1.559 59.350 58.100 -0.516 0.000 1.149 173 Y CB -0.567 37.254 38.460 -1.066 0.000 0.976 173 Y HN 0.042 nan 8.280 nan 0.000 0.505 174 A N -0.388 122.040 122.820 -0.652 0.000 1.933 174 A HA -0.199 4.091 4.320 -0.050 0.000 0.218 174 A C 2.529 179.920 177.584 -0.321 0.000 1.175 174 A CA 1.956 53.638 52.037 -0.591 0.000 0.628 174 A CB -1.462 17.354 19.000 -0.307 0.000 0.814 174 A HN 0.572 nan 8.150 nan 0.000 0.444 175 S N -0.437 115.138 115.700 -0.208 0.000 2.368 175 S HA -0.119 4.321 4.470 -0.050 0.000 0.225 175 S C 1.886 176.440 174.600 -0.077 0.000 1.030 175 S CA 1.488 59.640 58.200 -0.080 0.000 0.999 175 S CB -0.504 62.694 63.200 -0.003 0.000 0.844 175 S HN 0.495 nan 8.310 nan 0.000 0.459 176 I N 0.781 121.287 120.570 -0.106 0.000 2.252 176 I HA -0.177 3.963 4.170 -0.050 0.000 0.245 176 I C 2.576 178.654 176.117 -0.066 0.000 1.102 176 I CA 0.724 61.989 61.300 -0.058 0.000 1.385 176 I CB -0.586 37.398 38.000 -0.027 0.000 1.064 176 I HN 0.399 nan 8.210 nan 0.000 0.414 177 C N 0.565 119.775 119.300 -0.149 0.000 2.393 177 C HA -0.209 4.221 4.460 -0.050 0.000 0.276 177 C C 2.842 177.801 174.990 -0.052 0.000 1.215 177 C CA 1.046 59.995 59.018 -0.114 0.000 1.743 177 C CB -1.163 26.422 27.740 -0.259 0.000 2.044 177 C HN 0.522 nan 8.230 nan 0.000 0.464 178 Q N -0.258 119.505 119.800 -0.060 0.000 2.291 178 Q HA -0.171 4.139 4.340 -0.050 0.000 0.206 178 Q C 2.152 178.153 176.000 0.002 0.000 0.976 178 Q CA 0.885 56.686 55.803 -0.004 0.000 0.875 178 Q CB -0.230 28.522 28.738 0.023 0.000 0.927 178 Q HN 0.679 nan 8.270 nan 0.000 0.450 179 Q N 0.235 120.031 119.800 -0.006 0.000 2.436 179 Q HA -0.032 4.278 4.340 -0.050 0.000 0.209 179 Q C 0.243 176.246 176.000 0.005 0.000 0.965 179 Q CA 0.858 56.661 55.803 -0.001 0.000 0.910 179 Q CB 0.177 28.915 28.738 0.000 0.000 0.980 179 Q HN 0.380 nan 8.270 nan 0.000 0.491 180 N N -1.029 117.678 118.700 0.011 0.000 2.338 180 N HA 0.223 4.933 4.740 -0.050 0.000 0.251 180 N C 0.229 175.760 175.510 0.034 0.000 1.199 180 N CA 0.454 53.518 53.050 0.023 0.000 0.879 180 N CB 1.283 39.790 38.487 0.033 0.000 1.159 180 N HN 0.180 nan 8.380 nan 0.000 0.514 181 G N 0.727 109.545 108.800 0.031 0.000 2.179 181 G HA2 -0.285 3.644 3.960 -0.050 0.000 0.257 181 G HA3 -0.285 3.644 3.960 -0.050 0.000 0.257 181 G C -0.108 174.830 174.900 0.062 0.000 1.010 181 G CA 0.086 45.211 45.100 0.043 0.000 0.736 181 G HN 0.358 nan 8.290 nan 0.000 0.513 182 I N 0.424 121.031 120.570 0.060 0.000 2.378 182 I HA 0.328 4.467 4.170 -0.050 0.000 0.291 182 I C 0.585 176.750 176.117 0.080 0.000 0.992 182 I CA -1.134 60.215 61.300 0.082 0.000 1.154 182 I CB 2.000 40.049 38.000 0.081 0.000 1.315 182 I HN -0.150 nan 8.210 nan 0.000 0.448 183 V N 9.085 129.080 119.914 0.134 0.000 2.439 183 V HA 0.155 4.245 4.120 -0.050 0.000 0.271 183 V C -1.894 174.279 176.094 0.132 0.000 1.040 183 V CA -1.146 61.225 62.300 0.119 0.000 1.002 183 V CB 0.628 32.521 31.823 0.117 0.000 1.000 183 V HN 0.556 nan 8.190 nan 0.000 0.477 184 P HA 0.379 nan 4.420 nan 0.000 0.292 184 P C -0.687 176.702 177.300 0.149 0.000 1.287 184 P CA -0.342 62.764 63.100 0.010 0.000 0.800 184 P CB 1.369 32.837 31.700 -0.387 0.000 0.945 185 I N 3.663 124.424 120.570 0.319 0.000 2.307 185 I HA 0.158 4.298 4.170 -0.050 0.000 0.289 185 I C 0.280 176.564 176.117 0.279 0.000 1.021 185 I CA -0.994 60.440 61.300 0.224 0.000 1.224 185 I CB 1.558 39.693 38.000 0.223 0.000 1.376 185 I HN 0.017 nan 8.210 nan 0.000 0.470 186 V N 6.829 126.841 119.914 0.164 0.000 2.405 186 V HA 0.096 4.186 4.120 -0.050 0.000 0.264 186 V C 0.449 176.579 176.094 0.060 0.000 1.048 186 V CA -0.183 62.189 62.300 0.120 0.000 0.966 186 V CB 0.792 32.603 31.823 -0.020 0.000 1.015 186 V HN 0.700 nan 8.190 nan 0.000 0.477 187 E N 8.344 128.594 120.200 0.083 0.000 2.256 187 E HA 0.343 4.663 4.350 -0.050 0.000 0.243 187 E C -2.561 174.077 176.600 0.062 0.000 0.925 187 E CA -1.913 54.529 56.400 0.071 0.000 0.748 187 E CB 1.663 31.416 29.700 0.089 0.000 1.206 187 E HN 0.459 nan 8.360 nan 0.000 0.428 188 P HA 0.204 nan 4.420 nan 0.000 0.220 188 P C -0.794 176.535 177.300 0.048 0.000 1.828 188 P CA -0.350 62.768 63.100 0.031 0.000 1.159 188 P CB 0.351 32.047 31.700 -0.007 0.000 1.758 189 E N 3.358 123.596 120.200 0.063 0.000 2.290 189 E HA 0.212 4.532 4.350 -0.050 0.000 0.277 189 E C -0.456 176.187 176.600 0.072 0.000 1.035 189 E CA -0.507 55.942 56.400 0.083 0.000 0.873 189 E CB 0.576 30.338 29.700 0.104 0.000 1.029 189 E HN 0.404 nan 8.360 nan 0.000 0.419 190 I N 6.675 127.293 120.570 0.080 0.000 2.307 190 I HA 0.147 4.287 4.170 -0.050 0.000 0.289 190 I C 0.213 176.390 176.117 0.099 0.000 1.021 190 I CA -0.571 60.771 61.300 0.070 0.000 1.224 190 I CB 0.699 38.734 38.000 0.058 0.000 1.376 190 I HN 0.433 nan 8.210 nan 0.000 0.470 191 L N 8.448 129.732 121.223 0.100 0.000 2.499 191 L HA 0.097 4.407 4.340 -0.050 0.000 0.281 191 L C -1.052 175.940 176.870 0.204 0.000 1.234 191 L CA -0.902 54.020 54.840 0.136 0.000 0.839 191 L CB 0.161 42.292 42.059 0.120 0.000 1.104 191 L HN 0.451 nan 8.230 nan 0.000 0.500 192 P HA 0.020 nan 4.420 nan 0.000 0.251 192 P C -0.358 177.179 177.300 0.395 0.000 1.223 192 P CA -0.079 63.216 63.100 0.325 0.000 0.796 192 P CB 0.120 31.989 31.700 0.282 0.000 1.068 193 D N 1.281 121.932 120.400 0.418 0.000 2.586 193 D HA 0.330 4.940 4.640 -0.050 0.000 0.234 193 D C 1.364 177.872 176.300 0.347 0.000 1.132 193 D CA 1.892 56.133 54.000 0.403 0.000 0.860 193 D CB -0.220 40.770 40.800 0.317 0.000 1.159 193 D HN 0.291 nan 8.370 nan 0.000 0.490 194 G N 2.097 111.041 108.800 0.240 0.000 2.354 194 G HA2 0.095 4.025 3.960 -0.050 0.000 0.582 194 G HA3 0.095 4.025 3.960 -0.050 0.000 0.582 194 G C -0.667 174.256 174.900 0.038 0.000 1.316 194 G CA -0.229 45.002 45.100 0.218 0.000 0.995 194 G HN 0.497 nan 8.290 nan 0.000 0.573 195 D N -0.922 119.504 120.400 0.043 0.000 2.501 195 D HA 0.098 4.708 4.640 -0.050 0.000 0.224 195 D C 0.880 177.137 176.300 -0.071 0.000 1.202 195 D CA 0.110 54.069 54.000 -0.068 0.000 0.829 195 D CB -0.666 40.117 40.800 -0.028 0.000 1.023 195 D HN 0.827 nan 8.370 nan 0.000 0.499 196 H N 0.291 119.375 119.070 0.023 0.000 2.745 196 H HA 0.280 4.805 4.556 -0.052 0.000 0.373 196 H C 0.009 175.359 175.328 0.036 0.000 1.226 196 H CA -0.048 56.016 56.048 0.026 0.000 1.435 196 H CB 0.512 30.291 29.762 0.028 0.000 1.461 196 H HN 0.070 nan 8.280 nan 0.000 0.616 197 D N 0.598 121.058 120.400 0.099 0.000 2.529 197 D HA 0.014 4.624 4.640 -0.050 0.000 0.273 197 D C 1.385 177.680 176.300 -0.008 0.000 1.197 197 D CA -0.887 53.156 54.000 0.073 0.000 1.070 197 D CB 0.773 41.678 40.800 0.174 0.000 1.134 197 D HN 0.431 nan 8.370 nan 0.000 0.590 198 L N -0.062 121.006 121.223 -0.259 0.000 2.017 198 L HA -0.143 4.167 4.340 -0.050 0.000 0.208 198 L C 2.272 179.073 176.870 -0.115 0.000 1.073 198 L CA 2.286 56.886 54.840 -0.399 0.000 0.745 198 L CB -0.906 40.545 42.059 -1.013 0.000 0.894 198 L HN 0.668 nan 8.230 nan 0.000 0.432 199 K N -1.210 119.170 120.400 -0.034 0.000 2.148 199 K HA -0.222 4.067 4.320 -0.050 0.000 0.204 199 K C 2.235 178.889 176.600 0.089 0.000 1.050 199 K CA 1.332 57.643 56.287 0.040 0.000 0.942 199 K CB -0.433 32.101 32.500 0.056 0.000 0.724 199 K HN 0.117 nan 8.250 nan 0.000 0.446 200 R N 1.394 121.951 120.500 0.096 0.000 2.081 200 R HA -0.104 4.206 4.340 -0.050 0.000 0.235 200 R C 2.262 178.648 176.300 0.143 0.000 1.131 200 R CA 1.780 57.950 56.100 0.116 0.000 0.960 200 R CB -1.127 29.255 30.300 0.136 0.000 0.856 200 R HN 0.482 nan 8.270 nan 0.000 0.436 201 C N 0.152 119.547 119.300 0.158 0.000 2.435 201 C HA 0.013 4.442 4.460 -0.050 0.000 0.279 201 C C 2.611 177.658 174.990 0.095 0.000 1.321 201 C CA 1.032 60.125 59.018 0.126 0.000 1.752 201 C CB -0.857 26.987 27.740 0.173 0.000 1.959 201 C HN 0.667 nan 8.230 nan 0.000 0.500 202 Q N -1.297 118.557 119.800 0.090 0.000 2.079 202 Q HA -0.220 4.090 4.340 -0.050 0.000 0.200 202 Q C 2.058 178.121 176.000 0.106 0.000 0.974 202 Q CA 2.026 57.877 55.803 0.081 0.000 0.840 202 Q CB -0.468 28.311 28.738 0.069 0.000 0.898 202 Q HN 0.869 nan 8.270 nan 0.000 0.430 203 Y N 0.358 120.672 120.300 0.023 0.000 2.114 203 Y HA -0.258 4.262 4.550 -0.051 0.000 0.284 203 Y C 2.005 177.918 175.900 0.021 0.000 1.143 203 Y CA 1.809 59.923 58.100 0.023 0.000 1.135 203 Y CB -0.389 38.084 38.460 0.021 0.000 0.980 203 Y HN -0.068 nan 8.280 nan 0.000 0.499 204 V N -0.257 119.725 119.914 0.115 0.000 2.287 204 V HA -0.353 3.737 4.120 -0.050 0.000 0.248 204 V C 2.287 178.353 176.094 -0.046 0.000 1.053 204 V CA 2.462 64.767 62.300 0.010 0.000 1.027 204 V CB -1.285 30.570 31.823 0.052 0.000 0.646 204 V HN 0.507 nan 8.190 nan 0.000 0.447 205 T N -0.398 114.155 114.554 -0.002 0.000 2.684 205 T HA -0.249 4.071 4.350 -0.050 0.000 0.267 205 T C 1.831 176.520 174.700 -0.018 0.000 1.036 205 T CA 1.890 63.995 62.100 0.009 0.000 1.148 205 T CB -0.293 68.602 68.868 0.044 0.000 0.863 205 T HN 0.593 nan 8.240 nan 0.000 0.436 206 E N 0.378 120.548 120.200 -0.050 0.000 2.110 206 E HA -0.126 4.194 4.350 -0.050 0.000 0.193 206 E C 2.400 178.940 176.600 -0.099 0.000 0.988 206 E CA 0.762 57.125 56.400 -0.062 0.000 0.804 206 E CB 0.070 29.723 29.700 -0.078 0.000 0.745 206 E HN 0.223 nan 8.360 nan 0.000 0.458 207 K N 0.322 120.608 120.400 -0.189 0.000 2.062 207 K HA -0.061 4.229 4.320 -0.050 0.000 0.205 207 K C 2.227 178.782 176.600 -0.075 0.000 1.051 207 K CA 0.625 56.809 56.287 -0.172 0.000 0.941 207 K CB -0.639 31.701 32.500 -0.265 0.000 0.719 207 K HN 0.055 nan 8.250 nan 0.000 0.440 208 V N 2.119 122.000 119.914 -0.056 0.000 2.295 208 V HA -0.217 3.872 4.120 -0.050 0.000 0.246 208 V C 2.451 178.540 176.094 -0.008 0.000 1.049 208 V CA 1.545 63.831 62.300 -0.024 0.000 1.024 208 V CB -0.457 31.360 31.823 -0.011 0.000 0.648 208 V HN 0.185 nan 8.190 nan 0.000 0.447 209 L N -0.176 121.058 121.223 0.019 0.000 2.141 209 L HA -0.098 4.212 4.340 -0.050 0.000 0.209 209 L C 2.685 179.641 176.870 0.143 0.000 1.094 209 L CA 1.276 56.168 54.840 0.086 0.000 0.763 209 L CB -0.772 41.361 42.059 0.123 0.000 0.908 209 L HN 0.361 nan 8.230 nan 0.000 0.437 210 A N 0.245 123.111 122.820 0.077 0.000 1.902 210 A HA -0.140 4.150 4.320 -0.050 0.000 0.217 210 A C 2.546 180.168 177.584 0.063 0.000 1.181 210 A CA 1.673 53.757 52.037 0.079 0.000 0.623 210 A CB -0.602 18.412 19.000 0.023 0.000 0.818 210 A HN 0.379 nan 8.150 nan 0.000 0.443 211 A N -0.613 122.218 122.820 0.018 0.000 1.898 211 A HA 0.040 4.330 4.320 -0.050 0.000 0.216 211 A C 2.225 179.792 177.584 -0.030 0.000 1.181 211 A CA 1.664 53.700 52.037 -0.001 0.000 0.620 211 A CB -0.891 18.101 19.000 -0.014 0.000 0.819 211 A HN 0.355 nan 8.150 nan 0.000 0.442 212 V N -1.460 118.411 119.914 -0.071 0.000 2.295 212 V HA -0.285 3.805 4.120 -0.050 0.000 0.246 212 V C 2.363 178.279 176.094 -0.297 0.000 1.049 212 V CA 2.068 64.243 62.300 -0.208 0.000 1.024 212 V CB -0.996 30.644 31.823 -0.305 0.000 0.648 212 V HN 0.669 nan 8.190 nan 0.000 0.447 213 Y N 0.089 120.378 120.300 -0.019 0.000 2.439 213 Y HA -0.106 4.413 4.550 -0.051 0.000 0.292 213 Y C 2.368 178.268 175.900 -0.000 0.000 1.130 213 Y CA 1.472 59.566 58.100 -0.011 0.000 1.254 213 Y CB -0.280 38.175 38.460 -0.008 0.000 1.000 213 Y HN 0.165 nan 8.280 nan 0.000 0.554 214 K N 0.792 121.250 120.400 0.096 0.000 2.062 214 K HA -0.051 4.239 4.320 -0.050 0.000 0.205 214 K C 2.142 178.766 176.600 0.041 0.000 1.051 214 K CA 1.343 57.669 56.287 0.065 0.000 0.941 214 K CB -0.561 31.966 32.500 0.045 0.000 0.719 214 K HN 0.139 nan 8.250 nan 0.000 0.440 215 A N 0.753 123.583 122.820 0.015 0.000 1.898 215 A HA -0.065 4.225 4.320 -0.050 0.000 0.216 215 A C 2.206 179.825 177.584 0.059 0.000 1.181 215 A CA 1.474 53.537 52.037 0.044 0.000 0.620 215 A CB -0.682 18.300 19.000 -0.031 0.000 0.819 215 A HN 0.314 nan 8.150 nan 0.000 0.442 216 L N -0.515 120.688 121.223 -0.034 0.000 2.131 216 L HA -0.150 4.160 4.340 -0.050 0.000 0.210 216 L C 2.908 179.808 176.870 0.050 0.000 1.092 216 L CA 1.493 56.318 54.840 -0.026 0.000 0.759 216 L CB -0.404 41.604 42.059 -0.084 0.000 0.903 216 L HN 0.548 nan 8.230 nan 0.000 0.435 217 S N -0.263 115.474 115.700 0.062 0.000 2.371 217 S HA -0.174 4.266 4.470 -0.050 0.000 0.224 217 S C 1.587 176.166 174.600 -0.035 0.000 1.029 217 S CA 1.298 59.532 58.200 0.056 0.000 0.978 217 S CB -0.120 63.123 63.200 0.071 0.000 0.833 217 S HN 0.362 nan 8.310 nan 0.000 0.466 218 D N 0.670 121.039 120.400 -0.052 0.000 2.149 218 D HA -0.074 4.536 4.640 -0.050 0.000 0.198 218 D C 1.363 177.375 176.300 -0.480 0.000 0.990 218 D CA 1.123 55.007 54.000 -0.193 0.000 0.839 218 D CB -0.418 40.322 40.800 -0.100 0.000 0.948 218 D HN 0.604 nan 8.370 nan 0.000 0.460 219 H N -0.215 118.668 119.070 -0.311 0.000 2.524 219 H HA 0.039 4.566 4.556 -0.049 0.000 0.280 219 H C -0.036 175.166 175.328 -0.210 0.000 1.018 219 H CA 0.222 56.096 56.048 -0.291 0.000 1.165 219 H CB 0.112 29.791 29.762 -0.137 0.000 1.411 219 H HN 0.287 nan 8.280 nan 0.000 0.569 220 H N -0.608 118.522 119.070 0.101 0.000 2.819 220 H HA -0.147 4.379 4.556 -0.050 0.000 0.315 220 H C 0.099 175.487 175.328 0.101 0.000 1.242 220 H CA 0.301 56.401 56.048 0.086 0.000 1.157 220 H CB -2.103 27.699 29.762 0.065 0.000 1.451 220 H HN 0.280 nan 8.280 nan 0.000 0.430 221 I N 0.813 121.482 120.570 0.166 0.000 2.441 221 I HA -0.025 4.115 4.170 -0.050 0.000 0.287 221 I C 1.115 177.349 176.117 0.195 0.000 1.049 221 I CA -0.529 60.855 61.300 0.140 0.000 1.381 221 I CB 0.121 38.158 38.000 0.061 0.000 1.409 221 I HN 0.156 nan 8.210 nan 0.000 0.523 222 Y N 6.822 127.155 120.300 0.056 0.000 2.616 222 Y HA 0.200 4.720 4.550 -0.050 0.000 0.350 222 Y C 0.934 176.869 175.900 0.059 0.000 1.119 222 Y CA -0.146 57.988 58.100 0.057 0.000 1.467 222 Y CB 0.292 38.778 38.460 0.043 0.000 1.287 222 Y HN 0.519 nan 8.280 nan 0.000 0.504 223 L N 2.867 124.029 121.223 -0.101 0.000 2.043 223 L HA -0.259 4.051 4.340 -0.050 0.000 0.212 223 L C 1.698 178.401 176.870 -0.278 0.000 1.075 223 L CA 1.676 56.452 54.840 -0.108 0.000 0.752 223 L CB -0.220 41.833 42.059 -0.010 0.000 0.891 223 L HN 0.493 nan 8.230 nan 0.000 0.432 224 E N 0.152 119.989 120.200 -0.605 0.000 2.265 224 E HA -0.128 4.192 4.350 -0.050 0.000 0.196 224 E C 1.729 178.083 176.600 -0.409 0.000 0.996 224 E CA 1.047 57.128 56.400 -0.532 0.000 0.832 224 E CB -0.253 29.070 29.700 -0.629 0.000 0.756 224 E HN 0.453 nan 8.360 nan 0.000 0.491 225 G N 0.443 108.957 108.800 -0.476 0.000 3.609 225 G HA2 0.140 4.070 3.960 -0.050 0.000 0.280 225 G HA3 0.140 4.070 3.960 -0.050 0.000 0.280 225 G C -0.010 174.887 174.900 -0.005 0.000 1.155 225 G CA 0.298 45.391 45.100 -0.012 0.000 0.876 225 G HN 0.228 nan 8.290 nan 0.000 0.535 226 T N -2.311 112.201 114.554 -0.069 0.000 2.865 226 T HA 0.771 5.090 4.350 -0.050 0.000 0.294 226 T C -0.923 173.736 174.700 -0.068 0.000 1.119 226 T CA -0.830 61.246 62.100 -0.039 0.000 1.007 226 T CB 2.232 71.090 68.868 -0.015 0.000 1.225 226 T HN -0.046 nan 8.240 nan 0.000 0.515 227 L N 0.745 121.936 121.223 -0.054 0.000 2.393 227 L HA 0.725 5.035 4.340 -0.050 0.000 0.260 227 L C -1.416 175.415 176.870 -0.065 0.000 1.002 227 L CA -1.319 53.462 54.840 -0.098 0.000 0.818 227 L CB 2.264 44.237 42.059 -0.144 0.000 1.369 227 L HN 0.652 nan 8.230 nan 0.000 0.412 228 L N 2.237 123.389 121.223 -0.117 0.000 2.329 228 L HA 0.472 4.782 4.340 -0.050 0.000 0.279 228 L C -0.489 176.288 176.870 -0.156 0.000 1.014 228 L CA -0.102 54.675 54.840 -0.105 0.000 0.814 228 L CB 1.395 43.389 42.059 -0.108 0.000 1.257 228 L HN 0.554 nan 8.230 nan 0.000 0.424 229 K N 6.868 127.222 120.400 -0.077 0.000 2.606 229 K HA 0.506 4.796 4.320 -0.050 0.000 0.196 229 K C -2.754 173.853 176.600 0.011 0.000 1.048 229 K CA -1.518 54.743 56.287 -0.043 0.000 1.017 229 K CB 0.847 33.372 32.500 0.041 0.000 1.413 229 K HN 0.425 nan 8.250 nan 0.000 0.568 230 P HA 0.167 nan 4.420 nan 0.000 0.289 230 P C -1.117 176.325 177.300 0.237 0.000 1.300 230 P CA -0.635 62.517 63.100 0.087 0.000 0.828 230 P CB 0.859 32.588 31.700 0.049 0.000 1.235 231 N N 0.128 118.960 118.700 0.219 0.000 2.493 231 N HA 0.210 4.920 4.740 -0.050 0.000 0.275 231 N C 0.067 175.737 175.510 0.266 0.000 1.186 231 N CA -0.376 52.811 53.050 0.229 0.000 0.978 231 N CB 0.508 39.087 38.487 0.153 0.000 1.184 231 N HN 0.383 nan 8.380 nan 0.000 0.487 232 M N 0.479 120.165 119.600 0.144 0.000 2.247 232 M HA 0.167 4.617 4.480 -0.050 0.000 0.326 232 M C -0.182 176.127 176.300 0.015 0.000 1.134 232 M CA -0.808 54.459 55.300 -0.055 0.000 1.136 232 M CB 1.262 33.714 32.600 -0.247 0.000 1.454 232 M HN 0.216 nan 8.290 nan 0.000 0.467 233 V N 1.904 121.814 119.914 -0.007 0.000 2.408 233 V HA 0.338 4.428 4.120 -0.050 0.000 0.267 233 V C 0.324 176.397 176.094 -0.034 0.000 1.047 233 V CA -0.128 62.177 62.300 0.009 0.000 0.937 233 V CB 0.231 32.062 31.823 0.014 0.000 0.999 233 V HN 1.007 nan 8.190 nan 0.000 0.472 234 T N 4.247 118.790 114.554 -0.018 0.000 2.841 234 T HA 0.663 4.983 4.350 -0.050 0.000 0.296 234 T C -3.077 171.576 174.700 -0.078 0.000 1.166 234 T CA -1.978 60.081 62.100 -0.068 0.000 1.007 234 T CB 2.665 71.522 68.868 -0.018 0.000 1.253 234 T HN 0.375 nan 8.240 nan 0.000 0.511 235 P HA 0.361 nan 4.420 nan 0.000 0.276 235 P C 0.555 177.702 177.300 -0.255 0.000 1.261 235 P CA -0.095 62.891 63.100 -0.190 0.000 0.800 235 P CB 0.179 31.816 31.700 -0.106 0.000 1.066 236 G N -0.509 107.901 108.800 -0.649 0.000 2.554 236 G HA2 -0.100 3.830 3.960 -0.050 0.000 0.238 236 G HA3 -0.100 3.830 3.960 -0.050 0.000 0.238 236 G C 0.875 175.627 174.900 -0.246 0.000 1.259 236 G CA 0.137 44.818 45.100 -0.697 0.000 0.843 236 G HN 0.704 nan 8.290 nan 0.000 0.582 237 H N 0.953 119.880 119.070 -0.239 0.000 2.422 237 H HA -0.013 4.518 4.556 -0.042 0.000 0.298 237 H C 2.244 177.389 175.328 -0.304 0.000 1.098 237 H CA 2.189 58.039 56.048 -0.330 0.000 1.315 237 H CB 0.232 29.568 29.762 -0.710 0.000 1.382 237 H HN 0.443 nan 8.280 nan 0.000 0.523 238 A N -0.623 122.025 122.820 -0.286 0.000 2.423 238 A HA 0.195 4.484 4.320 -0.050 0.000 0.246 238 A C 0.595 178.066 177.584 -0.190 0.000 1.278 238 A CA 0.046 51.925 52.037 -0.264 0.000 0.903 238 A CB -0.963 17.956 19.000 -0.136 0.000 0.997 238 A HN 0.484 nan 8.150 nan 0.000 0.510 239 C N 1.508 120.693 119.300 -0.191 0.000 2.653 239 C HA 0.317 4.747 4.460 -0.050 0.000 0.421 239 C C 2.370 177.301 174.990 -0.099 0.000 1.334 239 C CA 0.836 59.781 59.018 -0.122 0.000 1.885 239 C CB -0.202 27.480 27.740 -0.096 0.000 2.645 239 C HN 0.707 nan 8.230 nan 0.000 0.601 240 T N 2.030 116.540 114.554 -0.074 0.000 2.851 240 T HA -0.060 4.260 4.350 -0.050 0.000 0.262 240 T C 0.845 175.490 174.700 -0.091 0.000 1.043 240 T CA 0.676 62.728 62.100 -0.081 0.000 1.140 240 T CB -0.296 68.531 68.868 -0.068 0.000 0.872 240 T HN 0.864 nan 8.240 nan 0.000 0.446 241 Q N 1.534 121.283 119.800 -0.085 0.000 2.361 241 Q HA 0.151 4.461 4.340 -0.050 0.000 0.276 241 Q C -0.699 175.146 176.000 -0.258 0.000 1.022 241 Q CA -0.112 55.578 55.803 -0.189 0.000 0.898 241 Q CB 0.482 29.096 28.738 -0.207 0.000 1.246 241 Q HN 0.171 nan 8.270 nan 0.000 0.410 242 K N 3.041 123.211 120.400 -0.383 0.000 2.123 242 K HA 0.373 4.663 4.320 -0.050 0.000 0.259 242 K C -1.285 174.983 176.600 -0.553 0.000 0.960 242 K CA -0.409 55.695 56.287 -0.305 0.000 0.872 242 K CB 1.223 33.608 32.500 -0.191 0.000 1.079 242 K HN 0.534 nan 8.250 nan 0.000 0.440 243 Y N -0.896 119.348 120.300 -0.094 0.000 2.553 243 Y HA 0.184 4.703 4.550 -0.051 0.000 0.347 243 Y C 0.738 176.551 175.900 -0.145 0.000 1.019 243 Y CA -0.856 57.190 58.100 -0.090 0.000 1.032 243 Y CB 1.945 40.365 38.460 -0.066 0.000 1.284 243 Y HN 0.625 nan 8.280 nan 0.000 0.466 244 S N -0.014 115.699 115.700 0.022 0.000 2.655 244 S HA 0.192 4.632 4.470 -0.050 0.000 0.265 244 S C 0.546 175.083 174.600 -0.105 0.000 1.240 244 S CA -0.518 57.619 58.200 -0.106 0.000 0.986 244 S CB 0.556 63.737 63.200 -0.031 0.000 0.985 244 S HN 0.771 nan 8.310 nan 0.000 0.562 245 H N 0.457 119.556 119.070 0.049 0.000 2.457 245 H HA 0.029 4.554 4.556 -0.052 0.000 0.294 245 H C 1.631 176.979 175.328 0.034 0.000 1.064 245 H CA 1.571 57.641 56.048 0.037 0.000 1.330 245 H CB -0.217 29.565 29.762 0.033 0.000 1.395 245 H HN 0.674 nan 8.280 nan 0.000 0.541 246 E N 0.979 121.260 120.200 0.135 0.000 2.106 246 E HA -0.098 4.222 4.350 -0.050 0.000 0.192 246 E C 2.179 178.824 176.600 0.075 0.000 0.984 246 E CA 0.714 57.171 56.400 0.094 0.000 0.806 246 E CB -0.010 29.735 29.700 0.075 0.000 0.750 246 E HN 0.586 nan 8.360 nan 0.000 0.458 247 E N 0.104 120.348 120.200 0.074 0.000 2.072 247 E HA -0.096 4.224 4.350 -0.050 0.000 0.191 247 E C 2.108 178.727 176.600 0.032 0.000 0.985 247 E CA 0.734 57.179 56.400 0.075 0.000 0.801 247 E CB -0.113 29.673 29.700 0.145 0.000 0.750 247 E HN 0.253 nan 8.360 nan 0.000 0.452 248 I N 1.211 121.795 120.570 0.023 0.000 2.286 248 I HA -0.255 3.885 4.170 -0.050 0.000 0.248 248 I C 2.527 178.640 176.117 -0.006 0.000 1.115 248 I CA 0.886 62.175 61.300 -0.017 0.000 1.392 248 I CB -0.274 37.727 38.000 0.003 0.000 1.065 248 I HN 0.086 nan 8.210 nan 0.000 0.418 249 A N 0.244 123.081 122.820 0.027 0.000 1.930 249 A HA -0.239 4.051 4.320 -0.050 0.000 0.217 249 A C 2.240 179.851 177.584 0.046 0.000 1.175 249 A CA 1.634 53.688 52.037 0.028 0.000 0.627 249 A CB -0.483 18.549 19.000 0.054 0.000 0.815 249 A HN 0.374 nan 8.150 nan 0.000 0.443 250 M N 0.292 119.921 119.600 0.050 0.000 2.132 250 M HA 0.052 4.501 4.480 -0.050 0.000 0.263 250 M C 2.124 178.456 176.300 0.054 0.000 1.065 250 M CA 1.730 57.064 55.300 0.057 0.000 1.122 250 M CB -0.683 31.950 32.600 0.055 0.000 1.365 250 M HN 0.336 nan 8.290 nan 0.000 0.411 251 A N -1.210 121.629 122.820 0.031 0.000 1.930 251 A HA -0.121 4.169 4.320 -0.050 0.000 0.217 251 A C 2.191 179.800 177.584 0.041 0.000 1.175 251 A CA 2.214 54.266 52.037 0.024 0.000 0.627 251 A CB -1.352 17.636 19.000 -0.021 0.000 0.815 251 A HN 0.566 nan 8.150 nan 0.000 0.443 252 T N -0.315 114.258 114.554 0.032 0.000 2.701 252 T HA -0.110 4.210 4.350 -0.050 0.000 0.263 252 T C 1.893 176.665 174.700 0.120 0.000 1.040 252 T CA 1.703 63.835 62.100 0.053 0.000 1.147 252 T CB -0.448 68.399 68.868 -0.034 0.000 0.865 252 T HN 0.148 nan 8.240 nan 0.000 0.426 253 V N 1.520 121.516 119.914 0.137 0.000 2.427 253 V HA -0.162 3.928 4.120 -0.050 0.000 0.248 253 V C 2.757 178.969 176.094 0.196 0.000 1.051 253 V CA 1.823 64.248 62.300 0.209 0.000 1.048 253 V CB -1.137 30.808 31.823 0.204 0.000 0.666 253 V HN 0.527 nan 8.190 nan 0.000 0.456 254 T N 0.474 115.108 114.554 0.133 0.000 2.708 254 T HA -0.140 4.180 4.350 -0.050 0.000 0.266 254 T C 2.113 176.880 174.700 0.112 0.000 1.037 254 T CA 1.645 63.814 62.100 0.114 0.000 1.146 254 T CB -0.401 68.517 68.868 0.083 0.000 0.865 254 T HN 0.570 nan 8.240 nan 0.000 0.435 255 A N 1.183 124.060 122.820 0.096 0.000 1.908 255 A HA -0.024 4.266 4.320 -0.050 0.000 0.218 255 A C 2.290 179.922 177.584 0.080 0.000 1.181 255 A CA 1.308 53.391 52.037 0.077 0.000 0.627 255 A CB -0.827 18.213 19.000 0.067 0.000 0.818 255 A HN 0.487 nan 8.150 nan 0.000 0.445 256 L N -1.441 119.838 121.223 0.093 0.000 2.056 256 L HA -0.133 4.177 4.340 -0.050 0.000 0.207 256 L C 2.789 179.789 176.870 0.217 0.000 1.078 256 L CA 1.341 56.197 54.840 0.027 0.000 0.749 256 L CB -0.489 41.466 42.059 -0.174 0.000 0.901 256 L HN 0.309 nan 8.230 nan 0.000 0.433 257 R N -0.026 120.690 120.500 0.360 0.000 2.152 257 R HA -0.124 4.186 4.340 -0.050 0.000 0.232 257 R C 2.249 178.660 176.300 0.186 0.000 1.117 257 R CA 1.086 57.396 56.100 0.350 0.000 0.981 257 R CB -0.183 30.247 30.300 0.217 0.000 0.870 257 R HN 0.328 nan 8.270 nan 0.000 0.451 258 R N -0.695 119.883 120.500 0.130 0.000 2.275 258 R HA -0.000 4.310 4.340 -0.050 0.000 0.199 258 R C 1.467 177.801 176.300 0.057 0.000 0.989 258 R CA 1.488 57.635 56.100 0.077 0.000 1.016 258 R CB 0.414 30.750 30.300 0.060 0.000 0.918 258 R HN 0.328 nan 8.270 nan 0.000 0.473 259 T N -4.668 109.921 114.554 0.058 0.000 3.010 259 T HA 0.178 4.498 4.350 -0.050 0.000 0.253 259 T C 0.431 175.080 174.700 -0.084 0.000 0.939 259 T CA -0.304 61.810 62.100 0.025 0.000 0.910 259 T CB 0.371 69.272 68.868 0.055 0.000 1.226 259 T HN -0.188 nan 8.240 nan 0.000 0.508 260 V N 4.360 124.212 119.914 -0.103 0.000 2.385 260 V HA 0.419 4.509 4.120 -0.050 0.000 0.269 260 V C -2.527 173.541 176.094 -0.043 0.000 1.043 260 V CA -2.071 60.019 62.300 -0.349 0.000 0.906 260 V CB 0.722 32.268 31.823 -0.462 0.000 0.995 260 V HN 0.232 nan 8.190 nan 0.000 0.467 261 P HA 0.146 nan 4.420 nan 0.000 0.266 261 P C -2.043 175.316 177.300 0.098 0.000 1.195 261 P CA -1.085 61.971 63.100 -0.072 0.000 0.768 261 P CB 0.180 31.792 31.700 -0.147 0.000 0.838 262 P HA -0.208 nan 4.420 nan 0.000 0.220 262 P C 1.117 178.428 177.300 0.018 0.000 1.144 262 P CA 1.575 64.636 63.100 -0.065 0.000 0.800 262 P CB -0.268 31.348 31.700 -0.140 0.000 0.772 263 A N -0.737 122.089 122.820 0.009 0.000 2.019 263 A HA -0.075 4.215 4.320 -0.050 0.000 0.219 263 A C 1.093 178.670 177.584 -0.013 0.000 1.164 263 A CA 0.695 52.723 52.037 -0.014 0.000 0.644 263 A CB -1.299 17.678 19.000 -0.038 0.000 0.805 263 A HN 0.045 nan 8.150 nan 0.000 0.449 264 V N 1.616 121.556 119.914 0.043 0.000 2.458 264 V HA -0.035 4.055 4.120 -0.050 0.000 0.287 264 V C 1.665 177.774 176.094 0.025 0.000 1.009 264 V CA 0.943 63.254 62.300 0.018 0.000 1.091 264 V CB 0.209 32.016 31.823 -0.025 0.000 0.960 264 V HN 0.573 nan 8.190 nan 0.000 0.476 265 T N 3.883 118.372 114.554 -0.108 0.000 2.759 265 T HA 0.039 4.359 4.350 -0.050 0.000 0.269 265 T C 0.791 175.386 174.700 -0.175 0.000 1.042 265 T CA 1.527 63.481 62.100 -0.244 0.000 1.140 265 T CB -0.050 68.528 68.868 -0.483 0.000 0.864 265 T HN 0.988 nan 8.240 nan 0.000 0.455 266 G N -0.790 107.921 108.800 -0.148 0.000 2.547 266 G HA2 0.497 4.427 3.960 -0.050 0.000 0.291 266 G HA3 0.497 4.427 3.960 -0.050 0.000 0.291 266 G C -2.100 172.652 174.900 -0.247 0.000 1.471 266 G CA -0.698 44.311 45.100 -0.151 0.000 0.798 266 G HN 0.066 nan 8.290 nan 0.000 0.504 267 V N 1.099 120.821 119.914 -0.321 0.000 2.409 267 V HA 0.671 4.761 4.120 -0.050 0.000 0.291 267 V C 0.059 175.839 176.094 -0.523 0.000 1.020 267 V CA -0.389 61.606 62.300 -0.510 0.000 0.848 267 V CB 1.619 32.984 31.823 -0.764 0.000 0.990 267 V HN 1.112 nan 8.190 nan 0.000 0.430 268 T N 1.845 116.135 114.554 -0.440 0.000 2.963 268 T HA 0.600 4.920 4.350 -0.050 0.000 0.343 268 T C -0.501 174.086 174.700 -0.189 0.000 1.146 268 T CA -0.411 61.506 62.100 -0.304 0.000 1.016 268 T CB -0.095 68.638 68.868 -0.224 0.000 1.046 268 T HN 0.120 nan 8.240 nan 0.000 0.496 269 F N 3.116 123.100 119.950 0.057 0.000 2.553 269 F HA 0.378 4.872 4.527 -0.055 0.000 0.356 269 F C 0.822 176.804 175.800 0.304 0.000 1.142 269 F CA -1.216 56.883 58.000 0.165 0.000 1.322 269 F CB 0.281 39.410 39.000 0.215 0.000 1.126 269 F HN 0.572 nan 8.300 nan 0.000 0.599 270 L N 0.121 121.623 121.223 0.466 0.000 2.357 270 L HA 0.518 4.828 4.340 -0.050 0.000 0.273 270 L C 0.885 177.923 176.870 0.280 0.000 1.080 270 L CA -0.304 54.762 54.840 0.377 0.000 0.803 270 L CB 1.027 43.243 42.059 0.260 0.000 1.174 270 L HN 0.609 nan 8.230 nan 0.000 0.443 271 S N 0.282 116.014 115.700 0.053 0.000 2.436 271 S HA 0.112 4.552 4.470 -0.050 0.000 0.228 271 S C 1.505 176.031 174.600 -0.123 0.000 1.014 271 S CA 0.233 58.252 58.200 -0.303 0.000 0.950 271 S CB -0.979 61.839 63.200 -0.638 0.000 0.784 271 S HN 1.680 nan 8.310 nan 0.000 0.504 272 G N 1.241 110.015 108.800 -0.044 0.000 2.321 272 G HA2 0.058 3.987 3.960 -0.050 0.000 0.287 272 G HA3 0.058 3.987 3.960 -0.050 0.000 0.287 272 G C 1.035 175.897 174.900 -0.064 0.000 1.018 272 G CA 0.589 45.674 45.100 -0.024 0.000 0.855 272 G HN 1.821 nan 8.290 nan 0.000 0.507 273 G N -2.182 106.533 108.800 -0.141 0.000 2.194 273 G HA2 -0.220 3.709 3.960 -0.050 0.000 0.236 273 G HA3 -0.220 3.709 3.960 -0.050 0.000 0.236 273 G C 0.392 175.283 174.900 -0.015 0.000 0.987 273 G CA 0.735 45.780 45.100 -0.092 0.000 0.635 273 G HN 1.131 nan 8.290 nan 0.000 0.520 274 Q N 1.309 121.079 119.800 -0.049 0.000 2.421 274 Q HA 0.487 4.797 4.340 -0.050 0.000 0.255 274 Q C 1.107 177.063 176.000 -0.074 0.000 1.013 274 Q CA 0.384 56.163 55.803 -0.040 0.000 0.895 274 Q CB 0.894 29.585 28.738 -0.078 0.000 1.271 274 Q HN 0.716 nan 8.270 nan 0.000 0.460 275 S N 0.830 116.510 115.700 -0.032 0.000 2.584 275 S HA -0.008 4.432 4.470 -0.050 0.000 0.270 275 S C 0.718 175.275 174.600 -0.072 0.000 1.346 275 S CA -0.440 57.739 58.200 -0.035 0.000 1.018 275 S CB 0.799 64.000 63.200 0.002 0.000 0.899 275 S HN 0.674 nan 8.310 nan 0.000 0.542 276 E N 0.679 120.842 120.200 -0.061 0.000 2.070 276 E HA -0.248 4.072 4.350 -0.050 0.000 0.197 276 E C 1.835 178.398 176.600 -0.061 0.000 1.004 276 E CA 1.684 58.041 56.400 -0.072 0.000 0.805 276 E CB -0.202 29.479 29.700 -0.032 0.000 0.744 276 E HN 0.839 nan 8.360 nan 0.000 0.451 277 E N 1.097 121.286 120.200 -0.019 0.000 2.072 277 E HA -0.210 4.110 4.350 -0.050 0.000 0.191 277 E C 1.869 178.473 176.600 0.008 0.000 0.985 277 E CA 1.300 57.712 56.400 0.019 0.000 0.801 277 E CB -0.035 29.694 29.700 0.048 0.000 0.750 277 E HN 0.089 nan 8.360 nan 0.000 0.452 278 E N -0.234 119.967 120.200 0.002 0.000 2.153 278 E HA -0.079 4.241 4.350 -0.050 0.000 0.194 278 E C 1.706 178.292 176.600 -0.024 0.000 0.988 278 E CA 1.316 57.727 56.400 0.017 0.000 0.811 278 E CB -0.386 29.343 29.700 0.048 0.000 0.746 278 E HN 0.306 nan 8.360 nan 0.000 0.466 279 A N -0.501 122.269 122.820 -0.084 0.000 1.968 279 A HA -0.058 4.232 4.320 -0.050 0.000 0.217 279 A C 2.339 179.937 177.584 0.022 0.000 1.169 279 A CA 1.503 53.458 52.037 -0.136 0.000 0.638 279 A CB -0.346 18.365 19.000 -0.482 0.000 0.812 279 A HN 0.252 nan 8.150 nan 0.000 0.446 280 S N -0.172 115.517 115.700 -0.018 0.000 2.395 280 S HA 0.014 4.454 4.470 -0.050 0.000 0.225 280 S C 1.762 176.364 174.600 0.003 0.000 1.027 280 S CA 1.091 59.240 58.200 -0.085 0.000 0.965 280 S CB -0.377 62.602 63.200 -0.368 0.000 0.812 280 S HN 0.544 nan 8.310 nan 0.000 0.482 281 I N 2.228 122.810 120.570 0.021 0.000 2.315 281 I HA -0.170 3.970 4.170 -0.050 0.000 0.248 281 I C 2.020 178.074 176.117 -0.106 0.000 1.117 281 I CA 0.840 62.102 61.300 -0.062 0.000 1.404 281 I CB -0.405 37.376 38.000 -0.366 0.000 1.071 281 I HN 0.233 nan 8.210 nan 0.000 0.419 282 N N 0.813 119.477 118.700 -0.060 0.000 2.171 282 N HA -0.134 4.576 4.740 -0.050 0.000 0.184 282 N C 1.834 177.342 175.510 -0.004 0.000 1.021 282 N CA 1.024 54.073 53.050 -0.002 0.000 0.854 282 N CB -0.382 38.111 38.487 0.010 0.000 0.994 282 N HN 0.200 nan 8.380 nan 0.000 0.426 283 L N 1.983 123.226 121.223 0.033 0.000 2.083 283 L HA -0.055 4.255 4.340 -0.050 0.000 0.209 283 L C 1.773 178.697 176.870 0.091 0.000 1.083 283 L CA 1.592 56.478 54.840 0.077 0.000 0.752 283 L CB -0.957 41.204 42.059 0.170 0.000 0.899 283 L HN 0.217 nan 8.230 nan 0.000 0.433 284 N N -0.339 118.414 118.700 0.088 0.000 2.084 284 N HA -0.199 4.511 4.740 -0.050 0.000 0.190 284 N C 1.784 177.345 175.510 0.085 0.000 1.030 284 N CA 1.428 54.544 53.050 0.110 0.000 0.849 284 N CB 0.049 38.635 38.487 0.166 0.000 1.012 284 N HN 0.490 nan 8.380 nan 0.000 0.423 285 A N 1.505 124.362 122.820 0.062 0.000 1.902 285 A HA -0.075 4.215 4.320 -0.050 0.000 0.217 285 A C 2.310 179.936 177.584 0.071 0.000 1.181 285 A CA 0.843 52.920 52.037 0.067 0.000 0.623 285 A CB -0.622 18.426 19.000 0.081 0.000 0.818 285 A HN 0.365 nan 8.150 nan 0.000 0.443 286 I N 0.139 120.746 120.570 0.061 0.000 2.163 286 I HA -0.278 3.862 4.170 -0.050 0.000 0.243 286 I C 1.922 178.115 176.117 0.126 0.000 1.085 286 I CA 1.308 62.656 61.300 0.080 0.000 1.347 286 I CB -0.397 37.628 38.000 0.041 0.000 1.044 286 I HN 0.369 nan 8.210 nan 0.000 0.408 287 N N 0.704 119.480 118.700 0.127 0.000 2.512 287 N HA -0.097 4.613 4.740 -0.050 0.000 0.183 287 N C 1.323 176.890 175.510 0.095 0.000 1.073 287 N CA 0.846 53.971 53.050 0.126 0.000 0.911 287 N CB 0.100 38.661 38.487 0.123 0.000 0.964 287 N HN 0.456 nan 8.380 nan 0.000 0.447 288 K N 0.078 120.528 120.400 0.084 0.000 2.358 288 K HA 0.107 4.396 4.320 -0.050 0.000 0.197 288 K C 0.361 176.999 176.600 0.063 0.000 1.025 288 K CA -0.244 56.083 56.287 0.066 0.000 1.104 288 K CB 0.501 33.036 32.500 0.059 0.000 0.855 288 K HN 0.022 nan 8.250 nan 0.000 0.531 289 C N 4.344 123.689 119.300 0.075 0.000 2.590 289 C HA 0.069 4.499 4.460 -0.050 0.000 0.411 289 C C -1.509 173.518 174.990 0.061 0.000 1.420 289 C CA -1.465 57.596 59.018 0.072 0.000 1.643 289 C CB 0.009 27.802 27.740 0.089 0.000 2.528 289 C HN 0.295 nan 8.230 nan 0.000 0.606 290 P HA 0.164 nan 4.420 nan 0.000 0.249 290 P C -0.605 176.714 177.300 0.032 0.000 1.686 290 P CA 0.730 63.852 63.100 0.036 0.000 0.873 290 P CB -0.397 31.321 31.700 0.031 0.000 1.828 291 L N -0.033 121.212 121.223 0.038 0.000 2.350 291 L HA 0.422 4.732 4.340 -0.050 0.000 0.260 291 L C -0.004 176.868 176.870 0.004 0.000 1.015 291 L CA -1.628 53.229 54.840 0.028 0.000 0.821 291 L CB 2.122 44.212 42.059 0.051 0.000 1.370 291 L HN -0.128 nan 8.230 nan 0.000 0.416 292 L N 2.116 123.319 121.223 -0.033 0.000 2.410 292 L HA 0.190 4.500 4.340 -0.050 0.000 0.273 292 L C -0.555 176.208 176.870 -0.179 0.000 1.144 292 L CA 0.490 55.273 54.840 -0.095 0.000 0.863 292 L CB 0.117 42.109 42.059 -0.113 0.000 1.140 292 L HN 0.420 nan 8.230 nan 0.000 0.463 293 K N 6.851 127.113 120.400 -0.230 0.000 2.575 293 K HA 0.347 4.636 4.320 -0.050 0.000 0.236 293 K C -1.891 174.350 176.600 -0.599 0.000 0.976 293 K CA -1.140 54.889 56.287 -0.430 0.000 0.985 293 K CB 1.227 33.744 32.500 0.029 0.000 1.198 293 K HN 0.419 nan 8.250 nan 0.000 0.464 294 P HA -0.064 nan 4.420 nan 0.000 0.252 294 P C -0.986 175.936 177.300 -0.630 0.000 1.265 294 P CA 0.215 62.826 63.100 -0.815 0.000 0.775 294 P CB 0.078 31.288 31.700 -0.817 0.000 1.128 295 W N -1.076 120.193 121.300 -0.051 0.000 3.107 295 W HA 0.658 5.290 4.660 -0.047 0.000 0.331 295 W C -0.762 175.715 176.519 -0.069 0.000 1.204 295 W CA -1.777 55.521 57.345 -0.079 0.000 1.184 295 W CB 0.997 30.392 29.460 -0.108 0.000 1.421 295 W HN -0.220 nan 8.180 nan 0.000 0.544 296 A N 2.436 125.367 122.820 0.185 0.000 2.511 296 A HA 0.469 4.759 4.320 -0.050 0.000 0.242 296 A C -0.616 177.018 177.584 0.083 0.000 1.069 296 A CA 0.093 52.183 52.037 0.088 0.000 0.763 296 A CB 0.238 19.228 19.000 -0.017 0.000 1.001 296 A HN 0.644 nan 8.150 nan 0.000 0.498 297 L N 3.252 124.542 121.223 0.112 0.000 2.337 297 L HA 0.415 4.725 4.340 -0.050 0.000 0.269 297 L C 0.507 177.455 176.870 0.130 0.000 1.018 297 L CA -0.086 54.832 54.840 0.130 0.000 0.876 297 L CB 1.291 43.531 42.059 0.301 0.000 1.236 297 L HN 0.910 nan 8.230 nan 0.000 0.436 298 T N 1.490 116.051 114.554 0.011 0.000 2.633 298 T HA 0.664 4.984 4.350 -0.050 0.000 0.262 298 T C -0.869 173.843 174.700 0.020 0.000 0.920 298 T CA -0.394 61.708 62.100 0.002 0.000 1.062 298 T CB 1.050 69.787 68.868 -0.219 0.000 1.390 298 T HN 0.189 nan 8.240 nan 0.000 0.549 299 F N -0.027 119.800 119.950 -0.205 0.000 2.497 299 F HA 0.839 5.333 4.527 -0.055 0.000 0.331 299 F C 0.171 175.782 175.800 -0.316 0.000 1.060 299 F CA -1.152 56.578 58.000 -0.450 0.000 0.989 299 F CB 1.543 39.876 39.000 -1.113 0.000 1.245 299 F HN 0.371 nan 8.300 nan 0.000 0.486 300 S N 1.600 117.269 115.700 -0.053 0.000 2.564 300 S HA 0.358 4.798 4.470 -0.050 0.000 0.141 300 S C -1.838 172.981 174.600 0.365 0.000 1.474 300 S CA -0.446 57.808 58.200 0.090 0.000 1.236 300 S CB -0.695 62.545 63.200 0.067 0.000 1.481 300 S HN 0.510 nan 8.310 nan 0.000 0.397 301 Y N 0.841 121.323 120.300 0.303 0.000 2.310 301 Y HA 0.617 5.138 4.550 -0.048 0.000 0.326 301 Y C 1.347 177.318 175.900 0.118 0.000 1.151 301 Y CA -0.499 57.710 58.100 0.183 0.000 1.195 301 Y CB 1.146 39.687 38.460 0.135 0.000 1.210 301 Y HN 0.460 nan 8.280 nan 0.000 0.483 302 G N 2.370 111.292 108.800 0.204 0.000 2.760 302 G HA2 0.005 3.934 3.960 -0.050 0.000 0.214 302 G HA3 0.005 3.934 3.960 -0.050 0.000 0.214 302 G C 1.455 176.374 174.900 0.030 0.000 1.212 302 G CA -0.101 45.036 45.100 0.062 0.000 0.858 302 G HN 0.532 nan 8.290 nan 0.000 0.611 303 R N 0.597 121.070 120.500 -0.045 0.000 2.073 303 R HA 0.133 4.443 4.340 -0.050 0.000 0.229 303 R C 2.781 179.053 176.300 -0.046 0.000 1.120 303 R CA 1.047 57.105 56.100 -0.071 0.000 0.967 303 R CB -0.295 29.908 30.300 -0.163 0.000 0.862 303 R HN 0.322 nan 8.270 nan 0.000 0.436 304 A N 0.468 123.231 122.820 -0.095 0.000 2.225 304 A HA -0.056 4.234 4.320 -0.050 0.000 0.215 304 A C 1.722 179.327 177.584 0.034 0.000 1.164 304 A CA 1.004 52.964 52.037 -0.128 0.000 0.710 304 A CB -0.159 18.543 19.000 -0.497 0.000 0.780 304 A HN 0.221 nan 8.150 nan 0.000 0.473 305 L N -2.096 119.202 121.223 0.125 0.000 2.766 305 L HA 0.147 4.457 4.340 -0.050 0.000 0.242 305 L C 1.636 178.619 176.870 0.189 0.000 1.136 305 L CA 0.251 55.199 54.840 0.180 0.000 0.933 305 L CB 0.304 42.524 42.059 0.269 0.000 1.241 305 L HN 0.406 nan 8.230 nan 0.000 0.522 306 Q N -1.301 118.575 119.800 0.126 0.000 2.157 306 Q HA 0.248 4.558 4.340 -0.050 0.000 0.235 306 Q C 2.000 178.072 176.000 0.121 0.000 0.803 306 Q CA 0.445 56.335 55.803 0.144 0.000 0.967 306 Q CB 0.851 29.689 28.738 0.166 0.000 1.150 306 Q HN 0.363 nan 8.270 nan 0.000 0.482 307 A N 1.091 123.953 122.820 0.070 0.000 1.859 307 A HA -0.248 4.042 4.320 -0.050 0.000 0.217 307 A C 2.166 179.792 177.584 0.071 0.000 1.198 307 A CA 2.282 54.348 52.037 0.048 0.000 0.629 307 A CB -0.698 18.313 19.000 0.018 0.000 0.830 307 A HN 0.246 nan 8.150 nan 0.000 0.446 308 S N -0.383 115.364 115.700 0.077 0.000 2.368 308 S HA 0.015 4.454 4.470 -0.050 0.000 0.224 308 S C 2.316 176.991 174.600 0.126 0.000 1.029 308 S CA 1.153 59.404 58.200 0.086 0.000 0.988 308 S CB -0.544 62.699 63.200 0.073 0.000 0.838 308 S HN 0.826 nan 8.310 nan 0.000 0.462 309 A N 1.715 124.629 122.820 0.158 0.000 1.865 309 A HA -0.086 4.204 4.320 -0.050 0.000 0.217 309 A C 2.144 179.897 177.584 0.282 0.000 1.191 309 A CA 1.393 53.554 52.037 0.206 0.000 0.623 309 A CB -0.935 18.185 19.000 0.200 0.000 0.826 309 A HN 0.435 nan 8.150 nan 0.000 0.444 310 L N -0.581 120.803 121.223 0.268 0.000 1.989 310 L HA -0.252 4.058 4.340 -0.050 0.000 0.211 310 L C 2.708 179.707 176.870 0.215 0.000 1.071 310 L CA 2.170 57.162 54.840 0.254 0.000 0.749 310 L CB -0.412 41.694 42.059 0.080 0.000 0.890 310 L HN 0.496 nan 8.230 nan 0.000 0.431 311 K N 0.081 120.561 120.400 0.133 0.000 2.103 311 K HA -0.202 4.087 4.320 -0.050 0.000 0.207 311 K C 1.985 178.652 176.600 0.111 0.000 1.048 311 K CA 1.430 57.769 56.287 0.088 0.000 0.930 311 K CB -0.068 32.469 32.500 0.061 0.000 0.716 311 K HN 0.316 nan 8.250 nan 0.000 0.444 312 A N 0.039 122.954 122.820 0.159 0.000 2.067 312 A HA -0.119 4.171 4.320 -0.050 0.000 0.217 312 A C 1.721 179.455 177.584 0.249 0.000 1.156 312 A CA 0.800 52.937 52.037 0.166 0.000 0.683 312 A CB -0.635 18.458 19.000 0.156 0.000 0.808 312 A HN 0.688 nan 8.150 nan 0.000 0.455 313 W N 0.211 121.567 121.300 0.094 0.000 2.444 313 W HA 0.210 4.821 4.660 -0.081 0.000 0.308 313 W C 1.653 178.223 176.519 0.084 0.000 1.183 313 W CA 1.597 59.016 57.345 0.124 0.000 1.340 313 W CB -0.611 28.961 29.460 0.187 0.000 1.138 313 W HN 0.617 nan 8.180 nan 0.000 0.510 314 G N 0.048 108.804 108.800 -0.074 0.000 2.200 314 G HA2 -0.161 3.769 3.960 -0.050 0.000 0.268 314 G HA3 -0.161 3.769 3.960 -0.050 0.000 0.268 314 G C 1.316 175.814 174.900 -0.670 0.000 0.986 314 G CA 1.336 46.262 45.100 -0.291 0.000 0.677 314 G HN 1.593 nan 8.290 nan 0.000 0.532 315 G N -1.576 106.283 108.800 -1.569 0.000 2.141 315 G HA2 -0.237 3.693 3.960 -0.050 0.000 0.242 315 G HA3 -0.237 3.693 3.960 -0.050 0.000 0.242 315 G C 0.151 174.558 174.900 -0.821 0.000 0.982 315 G CA 0.940 44.989 45.100 -1.753 0.000 0.662 315 G HN 0.999 nan 8.290 nan 0.000 0.527 316 K N 0.236 120.331 120.400 -0.508 0.000 2.235 316 K HA 0.389 4.679 4.320 -0.050 0.000 0.266 316 K C 1.084 177.791 176.600 0.178 0.000 0.980 316 K CA -0.736 55.486 56.287 -0.109 0.000 0.849 316 K CB 1.717 34.177 32.500 -0.066 0.000 1.098 316 K HN 0.121 nan 8.250 nan 0.000 0.445 317 K N 1.671 122.140 120.400 0.115 0.000 2.113 317 K HA -0.212 4.078 4.320 -0.050 0.000 0.208 317 K C 1.605 178.371 176.600 0.277 0.000 1.047 317 K CA 1.648 58.065 56.287 0.217 0.000 0.928 317 K CB 0.178 32.692 32.500 0.023 0.000 0.716 317 K HN 0.621 nan 8.250 nan 0.000 0.446 318 E N 0.792 121.093 120.200 0.169 0.000 2.338 318 E HA -0.170 4.149 4.350 -0.050 0.000 0.197 318 E C 0.796 177.499 176.600 0.171 0.000 1.007 318 E CA 0.917 57.403 56.400 0.143 0.000 0.849 318 E CB -0.224 29.528 29.700 0.087 0.000 0.774 318 E HN 0.301 nan 8.360 nan 0.000 0.506 319 N N 0.875 119.714 118.700 0.231 0.000 2.322 319 N HA 0.013 4.723 4.740 -0.050 0.000 0.194 319 N C 1.609 177.299 175.510 0.300 0.000 1.126 319 N CA -0.015 53.183 53.050 0.245 0.000 0.845 319 N CB 0.219 38.856 38.487 0.251 0.000 0.976 319 N HN 0.157 nan 8.380 nan 0.000 0.475 320 L N 1.648 123.059 121.223 0.313 0.000 1.971 320 L HA -0.180 4.130 4.340 -0.050 0.000 0.215 320 L C 2.186 179.116 176.870 0.101 0.000 1.072 320 L CA 1.945 56.914 54.840 0.214 0.000 0.758 320 L CB -0.382 41.803 42.059 0.210 0.000 0.889 320 L HN -0.105 nan 8.230 nan 0.000 0.433 321 K N -0.253 120.206 120.400 0.098 0.000 2.057 321 K HA -0.101 4.188 4.320 -0.050 0.000 0.207 321 K C 2.018 178.663 176.600 0.074 0.000 1.049 321 K CA 1.459 57.786 56.287 0.066 0.000 0.931 321 K CB -0.517 32.021 32.500 0.063 0.000 0.714 321 K HN 0.531 nan 8.250 nan 0.000 0.440 322 A N 0.842 123.722 122.820 0.100 0.000 1.877 322 A HA -0.095 4.195 4.320 -0.050 0.000 0.216 322 A C 2.380 180.032 177.584 0.114 0.000 1.186 322 A CA 2.186 54.284 52.037 0.101 0.000 0.620 322 A CB -0.700 18.367 19.000 0.112 0.000 0.822 322 A HN 0.369 nan 8.150 nan 0.000 0.443 323 A N -0.708 122.201 122.820 0.148 0.000 1.877 323 A HA -0.215 4.075 4.320 -0.050 0.000 0.216 323 A C 2.129 179.776 177.584 0.106 0.000 1.186 323 A CA 1.663 53.795 52.037 0.158 0.000 0.620 323 A CB -0.630 18.496 19.000 0.210 0.000 0.822 323 A HN 0.652 nan 8.150 nan 0.000 0.443 324 Q N -1.103 118.732 119.800 0.060 0.000 2.124 324 Q HA -0.235 4.075 4.340 -0.050 0.000 0.202 324 Q C 2.089 178.149 176.000 0.099 0.000 0.977 324 Q CA 1.576 57.421 55.803 0.069 0.000 0.850 324 Q CB -0.168 28.579 28.738 0.016 0.000 0.901 324 Q HN 0.719 nan 8.270 nan 0.000 0.429 325 E N 1.059 121.299 120.200 0.067 0.000 2.085 325 E HA -0.205 4.115 4.350 -0.050 0.000 0.194 325 E C 1.726 178.350 176.600 0.041 0.000 0.994 325 E CA 1.227 57.652 56.400 0.042 0.000 0.801 325 E CB 0.066 29.790 29.700 0.040 0.000 0.743 325 E HN 0.221 nan 8.360 nan 0.000 0.453 326 E N -0.566 119.679 120.200 0.075 0.000 2.110 326 E HA -0.188 4.131 4.350 -0.050 0.000 0.193 326 E C 1.941 178.594 176.600 0.088 0.000 0.988 326 E CA 0.983 57.428 56.400 0.075 0.000 0.804 326 E CB -0.572 29.188 29.700 0.100 0.000 0.745 326 E HN 0.442 nan 8.360 nan 0.000 0.458 327 Y N 1.724 122.018 120.300 -0.011 0.000 2.133 327 Y HA -0.191 4.331 4.550 -0.047 0.000 0.287 327 Y C 2.258 178.132 175.900 -0.042 0.000 1.134 327 Y CA 1.038 59.118 58.100 -0.033 0.000 1.133 327 Y CB -0.600 37.820 38.460 -0.066 0.000 0.987 327 Y HN -0.205 nan 8.280 nan 0.000 0.502 328 V N 1.383 121.110 119.914 -0.312 0.000 2.392 328 V HA -0.346 3.744 4.120 -0.050 0.000 0.249 328 V C 2.332 178.268 176.094 -0.262 0.000 1.059 328 V CA 2.414 64.486 62.300 -0.380 0.000 1.051 328 V CB -0.662 31.061 31.823 -0.167 0.000 0.658 328 V HN 0.381 nan 8.190 nan 0.000 0.455 329 K N -0.512 119.799 120.400 -0.147 0.000 2.057 329 K HA -0.126 4.164 4.320 -0.050 0.000 0.206 329 K C 2.428 178.945 176.600 -0.138 0.000 1.050 329 K CA 0.966 57.193 56.287 -0.100 0.000 0.935 329 K CB -0.219 32.259 32.500 -0.037 0.000 0.715 329 K HN 0.277 nan 8.250 nan 0.000 0.439 330 R N 0.624 121.033 120.500 -0.153 0.000 2.075 330 R HA 0.006 4.316 4.340 -0.050 0.000 0.232 330 R C 2.254 178.374 176.300 -0.299 0.000 1.126 330 R CA 1.319 57.312 56.100 -0.178 0.000 0.963 330 R CB -0.961 29.290 30.300 -0.082 0.000 0.858 330 R HN 0.221 nan 8.270 nan 0.000 0.435 331 A N 1.044 123.645 122.820 -0.365 0.000 1.933 331 A HA -0.082 4.208 4.320 -0.050 0.000 0.218 331 A C 2.379 179.788 177.584 -0.293 0.000 1.175 331 A CA 1.047 52.850 52.037 -0.389 0.000 0.628 331 A CB -0.534 18.157 19.000 -0.515 0.000 0.814 331 A HN 0.186 nan 8.150 nan 0.000 0.444 332 L N -0.943 120.138 121.223 -0.237 0.000 2.056 332 L HA -0.176 4.134 4.340 -0.050 0.000 0.207 332 L C 3.135 179.907 176.870 -0.163 0.000 1.078 332 L CA 0.995 55.746 54.840 -0.148 0.000 0.749 332 L CB -0.516 41.483 42.059 -0.099 0.000 0.901 332 L HN 0.452 nan 8.230 nan 0.000 0.433 333 A N 0.276 122.951 122.820 -0.241 0.000 1.865 333 A HA -0.231 4.059 4.320 -0.050 0.000 0.217 333 A C 2.021 179.266 177.584 -0.565 0.000 1.191 333 A CA 1.999 53.776 52.037 -0.434 0.000 0.623 333 A CB -0.639 18.015 19.000 -0.578 0.000 0.826 333 A HN 0.455 nan 8.150 nan 0.000 0.444 334 N N -0.111 118.255 118.700 -0.558 0.000 2.244 334 N HA -0.116 4.594 4.740 -0.050 0.000 0.183 334 N C 1.977 177.312 175.510 -0.292 0.000 1.016 334 N CA 1.366 54.033 53.050 -0.637 0.000 0.866 334 N CB -0.372 37.316 38.487 -1.332 0.000 0.980 334 N HN 0.511 nan 8.380 nan 0.000 0.430 335 S N 0.808 116.422 115.700 -0.144 0.000 2.382 335 S HA 0.016 4.456 4.470 -0.050 0.000 0.228 335 S C 1.983 176.617 174.600 0.057 0.000 1.027 335 S CA 0.633 58.883 58.200 0.084 0.000 0.991 335 S CB -0.062 63.162 63.200 0.041 0.000 0.823 335 S HN 0.212 nan 8.310 nan 0.000 0.469 336 L N 0.892 122.121 121.223 0.010 0.000 2.068 336 L HA 0.073 4.383 4.340 -0.050 0.000 0.204 336 L C 3.031 179.956 176.870 0.092 0.000 1.076 336 L CA 1.015 55.897 54.840 0.070 0.000 0.753 336 L CB -0.822 41.317 42.059 0.134 0.000 0.910 336 L HN 0.382 nan 8.230 nan 0.000 0.439 337 A N 0.387 123.231 122.820 0.041 0.000 1.917 337 A HA -0.287 4.003 4.320 -0.050 0.000 0.219 337 A C 2.275 179.921 177.584 0.105 0.000 1.182 337 A CA 1.917 53.998 52.037 0.073 0.000 0.633 337 A CB -1.279 17.686 19.000 -0.059 0.000 0.819 337 A HN 0.731 nan 8.150 nan 0.000 0.448 338 C N -1.782 117.592 119.300 0.123 0.000 2.536 338 C HA 0.317 4.747 4.460 -0.050 0.000 0.285 338 C C 1.394 176.449 174.990 0.108 0.000 1.371 338 C CA 0.344 59.450 59.018 0.148 0.000 1.675 338 C CB -1.667 26.185 27.740 0.186 0.000 1.689 338 C HN 0.615 nan 8.230 nan 0.000 0.589 339 Q N -0.129 119.729 119.800 0.096 0.000 2.113 339 Q HA 0.252 4.561 4.340 -0.050 0.000 0.225 339 Q C 1.422 177.469 176.000 0.078 0.000 0.786 339 Q CA 0.418 56.267 55.803 0.077 0.000 0.989 339 Q CB 0.957 29.734 28.738 0.065 0.000 1.174 339 Q HN 0.713 nan 8.270 nan 0.000 0.470 340 G N 2.325 111.181 108.800 0.093 0.000 2.179 340 G HA2 -0.318 3.611 3.960 -0.050 0.000 0.257 340 G HA3 -0.318 3.611 3.960 -0.050 0.000 0.257 340 G C 0.406 175.354 174.900 0.080 0.000 1.010 340 G CA 0.745 45.898 45.100 0.088 0.000 0.736 340 G HN 0.265 nan 8.290 nan 0.000 0.513 341 K N -0.874 119.584 120.400 0.096 0.000 2.514 341 K HA 0.254 4.544 4.320 -0.050 0.000 0.207 341 K C -0.091 176.582 176.600 0.122 0.000 1.035 341 K CA -0.595 55.742 56.287 0.082 0.000 1.113 341 K CB 0.735 33.276 32.500 0.067 0.000 0.846 341 K HN 0.364 nan 8.250 nan 0.000 0.491 342 Y N 1.317 121.615 120.300 -0.003 0.000 2.341 342 Y HA 0.221 4.743 4.550 -0.047 0.000 0.340 342 Y C -0.694 175.193 175.900 -0.021 0.000 0.997 342 Y CA -0.297 57.793 58.100 -0.016 0.000 1.149 342 Y CB 1.208 39.654 38.460 -0.024 0.000 1.171 342 Y HN -0.165 nan 8.280 nan 0.000 0.494 343 T N 8.975 123.156 114.554 -0.622 0.000 2.864 343 T HA 0.348 4.668 4.350 -0.050 0.000 0.299 343 T C -2.475 171.778 174.700 -0.746 0.000 1.011 343 T CA -1.217 60.552 62.100 -0.552 0.000 0.975 343 T CB 1.035 69.756 68.868 -0.245 0.000 0.962 343 T HN 0.474 nan 8.240 nan 0.000 0.448 344 P HA 0.095 nan 4.420 nan 0.000 0.270 344 P C 0.406 177.576 177.300 -0.218 0.000 1.216 344 P CA -0.067 62.762 63.100 -0.452 0.000 0.788 344 P CB 0.614 32.173 31.700 -0.236 0.000 0.883 345 S N -0.197 115.443 115.700 -0.100 0.000 3.252 345 S HA 0.581 5.021 4.470 -0.050 0.000 0.175 345 S C 0.773 175.357 174.600 -0.027 0.000 0.799 345 S CA 0.381 58.549 58.200 -0.053 0.000 0.985 345 S CB -0.050 63.136 63.200 -0.022 0.000 1.036 345 S HN 0.645 nan 8.310 nan 0.000 0.821 346 G N 0.555 109.352 108.800 -0.004 0.000 4.445 346 G HA2 0.233 4.163 3.960 -0.050 0.000 0.228 346 G HA3 0.233 4.163 3.960 -0.050 0.000 0.228 346 G C -0.246 174.662 174.900 0.013 0.000 2.381 346 G CA 0.242 45.346 45.100 0.005 0.000 0.984 346 G HN 0.516 nan 8.290 nan 0.000 0.427 347 Q N -0.339 119.474 119.800 0.022 0.000 2.113 347 Q HA 0.452 4.762 4.340 -0.050 0.000 0.225 347 Q C 2.098 178.116 176.000 0.030 0.000 0.786 347 Q CA 0.899 56.716 55.803 0.023 0.000 0.989 347 Q CB 0.437 29.188 28.738 0.022 0.000 1.174 347 Q HN 0.502 nan 8.270 nan 0.000 0.470 348 A N 0.707 123.549 122.820 0.037 0.000 2.019 348 A HA 0.289 4.579 4.320 -0.050 0.000 0.219 348 A C 1.191 178.794 177.584 0.033 0.000 1.164 348 A CA 1.531 53.592 52.037 0.039 0.000 0.644 348 A CB -0.741 18.289 19.000 0.051 0.000 0.805 348 A HN 0.584 nan 8.150 nan 0.000 0.449 349 G N -3.256 105.561 108.800 0.029 0.000 2.712 349 G HA2 0.247 4.177 3.960 -0.050 0.000 0.683 349 G HA3 0.247 4.177 3.960 -0.050 0.000 0.683 349 G C 0.697 175.612 174.900 0.025 0.000 1.320 349 G CA 0.067 45.183 45.100 0.027 0.000 0.847 349 G HN 1.390 nan 8.290 nan 0.000 0.553 350 A N -0.494 122.339 122.820 0.022 0.000 2.119 350 A HA 0.487 4.777 4.320 -0.050 0.000 0.217 350 A C 2.770 180.366 177.584 0.021 0.000 1.153 350 A CA 2.517 54.566 52.037 0.020 0.000 0.692 350 A CB -0.616 18.394 19.000 0.017 0.000 0.799 350 A HN 2.399 nan 8.150 nan 0.000 0.458 351 A N -0.070 122.765 122.820 0.024 0.000 1.930 351 A HA 0.242 4.532 4.320 -0.050 0.000 0.217 351 A C 2.330 179.927 177.584 0.022 0.000 1.175 351 A CA 1.623 53.675 52.037 0.025 0.000 0.627 351 A CB -0.692 18.328 19.000 0.034 0.000 0.815 351 A HN 0.963 nan 8.150 nan 0.000 0.443 352 A N -1.229 121.604 122.820 0.023 0.000 2.119 352 A HA 0.115 4.405 4.320 -0.050 0.000 0.216 352 A C 2.149 179.742 177.584 0.015 0.000 1.152 352 A CA 1.578 53.625 52.037 0.017 0.000 0.708 352 A CB -0.401 18.612 19.000 0.021 0.000 0.805 352 A HN 0.501 nan 8.150 nan 0.000 0.460 353 S N -0.894 114.818 115.700 0.020 0.000 2.540 353 S HA 0.118 4.557 4.470 -0.050 0.000 0.218 353 S C 0.549 175.161 174.600 0.021 0.000 0.977 353 S CA -0.314 57.900 58.200 0.023 0.000 0.918 353 S CB -0.205 63.010 63.200 0.025 0.000 0.806 353 S HN 0.636 nan 8.310 nan 0.000 0.496 354 E N 1.458 121.669 120.200 0.018 0.000 2.331 354 E HA 0.238 4.558 4.350 -0.050 0.000 0.272 354 E C -0.539 176.075 176.600 0.024 0.000 1.036 354 E CA -0.213 56.200 56.400 0.021 0.000 0.864 354 E CB 0.900 30.610 29.700 0.018 0.000 1.035 354 E HN 0.243 nan 8.360 nan 0.000 0.408 355 S N 3.674 119.399 115.700 0.043 0.000 2.510 355 S HA 0.103 4.543 4.470 -0.050 0.000 0.279 355 S C 0.558 175.189 174.600 0.052 0.000 1.284 355 S CA -0.392 57.849 58.200 0.068 0.000 1.059 355 S CB 0.177 63.451 63.200 0.124 0.000 0.901 355 S HN 0.536 nan 8.310 nan 0.000 0.491 356 L N 5.412 126.648 121.223 0.023 0.000 2.791 356 L HA 0.370 4.680 4.340 -0.050 0.000 0.239 356 L C 0.335 177.158 176.870 -0.078 0.000 1.203 356 L CA -0.425 54.390 54.840 -0.041 0.000 1.002 356 L CB -0.341 41.664 42.059 -0.090 0.000 1.295 356 L HN 0.627 nan 8.230 nan 0.000 0.504 357 F N 2.532 122.382 119.950 -0.165 0.000 2.572 357 F HA 0.245 4.752 4.527 -0.034 0.000 0.370 357 F C 0.141 175.801 175.800 -0.233 0.000 1.103 357 F CA 0.257 58.097 58.000 -0.265 0.000 1.286 357 F CB 0.378 39.079 39.000 -0.498 0.000 1.105 357 F HN -0.110 nan 8.300 nan 0.000 0.583 358 I N 5.509 125.393 120.570 -1.142 0.000 2.531 358 I HA 0.112 4.252 4.170 -0.050 0.000 0.283 358 I C -0.356 175.195 176.117 -0.943 0.000 1.083 358 I CA -0.684 60.151 61.300 -0.774 0.000 1.071 358 I CB 1.548 39.306 38.000 -0.404 0.000 1.210 358 I HN 0.441 nan 8.210 nan 0.000 0.450 359 S N 5.522 120.782 115.700 -0.732 0.000 2.573 359 S HA -0.031 4.409 4.470 -0.050 0.000 0.297 359 S C 0.792 175.285 174.600 -0.178 0.000 1.280 359 S CA 0.141 58.135 58.200 -0.344 0.000 1.061 359 S CB -0.119 63.072 63.200 -0.015 0.000 0.812 359 S HN 0.797 nan 8.310 nan 0.000 0.500 360 N N 2.007 120.652 118.700 -0.091 0.000 2.699 360 N HA -0.254 4.456 4.740 -0.050 0.000 0.256 360 N C -0.047 175.463 175.510 0.001 0.000 0.993 360 N CA 0.434 53.470 53.050 -0.022 0.000 0.759 360 N CB -1.281 37.202 38.487 -0.006 0.000 0.906 360 N HN 0.818 nan 8.380 nan 0.000 0.541 361 H N 0.057 119.049 119.070 -0.131 0.000 3.192 361 H HA 0.150 4.651 4.556 -0.093 0.000 0.295 361 H C 0.308 175.650 175.328 0.023 0.000 0.943 361 H CA 0.677 56.680 56.048 -0.074 0.000 1.416 361 H CB 0.409 30.131 29.762 -0.067 0.000 1.434 361 H HN 0.459 nan 8.280 nan 0.000 0.565 362 A N 5.848 128.572 122.820 -0.160 0.000 2.371 362 A HA 0.577 4.867 4.320 -0.050 0.000 0.311 362 A C -1.628 175.848 177.584 -0.180 0.000 1.068 362 A CA -0.446 51.475 52.037 -0.193 0.000 0.744 362 A CB 1.072 20.000 19.000 -0.120 0.000 1.239 362 A HN 0.810 nan 8.150 nan 0.000 0.435 363 Y N 0.000 120.079 120.300 -0.369 0.000 2.660 363 Y HA 0.000 4.556 4.550 0.010 0.000 0.201 363 Y CA 0.000 57.915 58.100 -0.308 0.000 1.940 363 Y CB 0.000 38.247 38.460 -0.355 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758