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 2pza_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTLQEQIMKA LHVQPVIDPK AEIRKRVDFL KDYVKKTGAK GFVLGISGGQ DATA SEQUENCE DSTLAGRLAQ LAVEEIRNEG GNATFIAVRL PYKVQKDEDD AQLALQFIQA DATA SEQUENCE DQSVAFDIAS TVDAFSNQYE NLLDESLTDF NKGNVKARIR MVTQYAIGGQ DATA SEQUENCE KGLLVIGTDH AAEAVTGFFT KFGDGGADLL PLTGLTKRQG RALLQELGAD DATA SEQUENCE ERLYLKMPTA DLLDEKPGQA DETELGITYD QLDDYLEGKT VPADVAEKIE DATA SEQUENCE KRYTVSEHKR QVPASMFDDW WKLAAALEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 T N -0.784 113.754 114.554 -0.027 0.000 2.724 2 T HA 0.172 4.520 4.350 -0.002 0.000 0.324 2 T C 1.003 175.691 174.700 -0.021 0.000 1.071 2 T CA -0.314 61.774 62.100 -0.019 0.000 1.061 2 T CB 0.676 69.528 68.868 -0.027 0.000 0.990 2 T HN 0.612 nan 8.240 nan 0.000 0.543 3 L N 0.624 121.849 121.223 0.003 0.000 2.046 3 L HA -0.061 4.278 4.340 -0.002 0.000 0.208 3 L C 2.875 179.729 176.870 -0.026 0.000 1.077 3 L CA 2.032 56.879 54.840 0.011 0.000 0.747 3 L CB -1.439 40.652 42.059 0.053 0.000 0.896 3 L HN 0.972 nan 8.230 nan 0.000 0.432 4 Q N -0.495 119.295 119.800 -0.016 0.000 2.096 4 Q HA -0.267 4.072 4.340 -0.002 0.000 0.204 4 Q C 1.998 177.846 176.000 -0.254 0.000 0.982 4 Q CA 2.265 57.960 55.803 -0.179 0.000 0.850 4 Q CB -0.175 28.342 28.738 -0.368 0.000 0.901 4 Q HN 0.695 nan 8.270 nan 0.000 0.422 5 E N -0.013 120.086 120.200 -0.168 0.000 2.150 5 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 5 E C 2.124 178.650 176.600 -0.124 0.000 0.985 5 E CA 0.999 57.312 56.400 -0.145 0.000 0.814 5 E CB 0.052 29.693 29.700 -0.098 0.000 0.752 5 E HN 0.474 nan 8.360 nan 0.000 0.466 6 Q N 0.200 119.940 119.800 -0.100 0.000 2.167 6 Q HA -0.102 4.236 4.340 -0.002 0.000 0.202 6 Q C 2.146 178.071 176.000 -0.125 0.000 0.970 6 Q CA 0.832 56.588 55.803 -0.079 0.000 0.855 6 Q CB 0.080 28.800 28.738 -0.030 0.000 0.911 6 Q HN 0.339 nan 8.270 nan 0.000 0.438 7 I N 0.069 120.514 120.570 -0.208 0.000 2.286 7 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 7 I C 2.214 178.207 176.117 -0.207 0.000 1.104 7 I CA 1.007 62.114 61.300 -0.323 0.000 1.397 7 I CB -0.119 37.599 38.000 -0.469 0.000 1.072 7 I HN 0.278 nan 8.210 nan 0.000 0.417 8 M N 0.193 119.678 119.600 -0.193 0.000 2.108 8 M HA -0.262 4.217 4.480 -0.002 0.000 0.261 8 M C 2.373 178.585 176.300 -0.147 0.000 1.066 8 M CA 1.828 57.035 55.300 -0.155 0.000 1.107 8 M CB -0.448 32.055 32.600 -0.161 0.000 1.356 8 M HN 0.116 nan 8.290 nan 0.000 0.406 9 K N 0.639 120.947 120.400 -0.152 0.000 1.984 9 K HA -0.107 4.212 4.320 -0.002 0.000 0.209 9 K C 2.082 178.498 176.600 -0.308 0.000 1.046 9 K CA 1.434 57.616 56.287 -0.175 0.000 0.934 9 K CB -0.178 32.250 32.500 -0.121 0.000 0.717 9 K HN 0.248 nan 8.250 nan 0.000 0.438 10 A N 1.351 124.033 122.820 -0.229 0.000 1.917 10 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 10 A C 1.936 179.310 177.584 -0.350 0.000 1.182 10 A CA 1.520 53.415 52.037 -0.237 0.000 0.633 10 A CB -0.615 18.365 19.000 -0.034 0.000 0.819 10 A HN 0.384 nan 8.150 nan 0.000 0.448 11 L N -1.677 119.425 121.223 -0.200 0.000 2.612 11 L HA 0.101 4.440 4.340 -0.002 0.000 0.230 11 L C 0.033 176.916 176.870 0.020 0.000 1.140 11 L CA 0.003 54.820 54.840 -0.038 0.000 0.896 11 L CB -0.669 41.410 42.059 0.032 0.000 1.065 11 L HN 0.644 nan 8.230 nan 0.000 0.447 12 H N -2.258 116.800 119.070 -0.020 0.000 2.713 12 H HA -0.128 4.427 4.556 -0.002 0.000 0.311 12 H C -0.102 175.207 175.328 -0.032 0.000 1.175 12 H CA -0.024 56.004 56.048 -0.033 0.000 1.143 12 H CB -2.163 27.570 29.762 -0.048 0.000 1.434 12 H HN 0.034 nan 8.280 nan 0.000 0.418 13 V N 1.127 121.052 119.914 0.017 0.000 2.488 13 V HA 0.059 4.178 4.120 -0.002 0.000 0.277 13 V C 0.862 176.952 176.094 -0.007 0.000 1.046 13 V CA 0.048 62.353 62.300 0.007 0.000 0.986 13 V CB 1.411 33.223 31.823 -0.019 0.000 0.989 13 V HN 0.420 nan 8.190 nan 0.000 0.475 14 Q N 6.479 126.278 119.800 -0.002 0.000 2.368 14 Q HA 0.263 4.602 4.340 -0.002 0.000 0.256 14 Q C -1.737 174.252 176.000 -0.020 0.000 0.980 14 Q CA -1.724 54.072 55.803 -0.012 0.000 0.887 14 Q CB 1.687 30.420 28.738 -0.009 0.000 1.221 14 Q HN 0.481 nan 8.270 nan 0.000 0.458 15 P HA -0.174 nan 4.420 nan 0.000 0.218 15 P C -0.086 177.198 177.300 -0.026 0.000 1.146 15 P CA 0.984 64.065 63.100 -0.033 0.000 0.813 15 P CB 0.340 32.015 31.700 -0.041 0.000 0.778 16 V N -0.091 119.809 119.914 -0.024 0.000 2.760 16 V HA 0.568 4.687 4.120 -0.002 0.000 0.309 16 V C -1.034 175.048 176.094 -0.021 0.000 1.077 16 V CA -1.211 61.076 62.300 -0.022 0.000 0.910 16 V CB 1.743 33.553 31.823 -0.021 0.000 1.008 16 V HN -0.095 nan 8.190 nan 0.000 0.424 17 I N 2.150 122.706 120.570 -0.024 0.000 2.969 17 I HA 0.721 4.890 4.170 -0.002 0.000 0.307 17 I C -1.536 174.565 176.117 -0.026 0.000 1.149 17 I CA -0.688 60.598 61.300 -0.025 0.000 1.008 17 I CB 2.393 40.376 38.000 -0.028 0.000 1.232 17 I HN 0.563 nan 8.210 nan 0.000 0.435 18 D N 4.752 125.138 120.400 -0.024 0.000 2.427 18 D HA 0.445 5.084 4.640 -0.002 0.000 0.226 18 D C -2.010 174.275 176.300 -0.026 0.000 1.076 18 D CA -2.413 51.574 54.000 -0.023 0.000 0.849 18 D CB 2.025 42.814 40.800 -0.017 0.000 1.052 18 D HN 0.266 nan 8.370 nan 0.000 0.515 19 P HA -0.184 nan 4.420 nan 0.000 0.216 19 P C 1.092 178.377 177.300 -0.026 0.000 1.157 19 P CA 1.553 64.631 63.100 -0.037 0.000 0.880 19 P CB 0.346 32.017 31.700 -0.048 0.000 0.791 20 K N -0.629 119.759 120.400 -0.020 0.000 2.032 20 K HA -0.147 4.171 4.320 -0.002 0.000 0.209 20 K C 2.177 178.771 176.600 -0.011 0.000 1.048 20 K CA 1.752 58.031 56.287 -0.013 0.000 0.927 20 K CB -0.805 31.689 32.500 -0.010 0.000 0.712 20 K HN 0.057 nan 8.250 nan 0.000 0.441 21 A N 1.626 124.439 122.820 -0.012 0.000 1.902 21 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 21 A C 1.981 179.559 177.584 -0.011 0.000 1.181 21 A CA 1.401 53.432 52.037 -0.009 0.000 0.623 21 A CB -0.280 18.714 19.000 -0.010 0.000 0.818 21 A HN 0.187 nan 8.150 nan 0.000 0.443 22 E N 0.101 120.290 120.200 -0.017 0.000 2.077 22 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 22 E C 1.976 178.566 176.600 -0.017 0.000 0.989 22 E CA 1.104 57.492 56.400 -0.021 0.000 0.800 22 E CB -0.449 29.234 29.700 -0.028 0.000 0.746 22 E HN 0.730 nan 8.360 nan 0.000 0.452 23 I N 0.711 121.271 120.570 -0.016 0.000 2.264 23 I HA -0.299 3.870 4.170 -0.002 0.000 0.248 23 I C 2.634 178.746 176.117 -0.007 0.000 1.111 23 I CA 0.972 62.264 61.300 -0.013 0.000 1.382 23 I CB -0.203 37.792 38.000 -0.010 0.000 1.060 23 I HN 0.017 nan 8.210 nan 0.000 0.418 24 R N 1.757 122.255 120.500 -0.003 0.000 2.070 24 R HA -0.163 4.176 4.340 -0.002 0.000 0.232 24 R C 2.149 178.458 176.300 0.015 0.000 1.138 24 R CA 1.791 57.893 56.100 0.004 0.000 0.936 24 R CB -0.321 29.981 30.300 0.003 0.000 0.839 24 R HN 0.232 nan 8.270 nan 0.000 0.429 25 K N -0.331 120.078 120.400 0.014 0.000 2.097 25 K HA -0.115 4.203 4.320 -0.002 0.000 0.206 25 K C 2.305 178.941 176.600 0.060 0.000 1.049 25 K CA 1.674 57.978 56.287 0.029 0.000 0.933 25 K CB -0.131 32.372 32.500 0.005 0.000 0.717 25 K HN 0.166 nan 8.250 nan 0.000 0.442 26 R N 0.459 120.981 120.500 0.037 0.000 2.073 26 R HA -0.040 4.298 4.340 -0.002 0.000 0.229 26 R C 2.313 178.655 176.300 0.069 0.000 1.120 26 R CA 0.869 57.007 56.100 0.063 0.000 0.967 26 R CB -0.279 30.024 30.300 0.006 0.000 0.862 26 R HN -0.031 nan 8.270 nan 0.000 0.436 27 V N 1.450 121.374 119.914 0.018 0.000 2.427 27 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 27 V C 1.376 177.484 176.094 0.023 0.000 1.051 27 V CA 1.775 64.069 62.300 -0.010 0.000 1.048 27 V CB -0.380 31.431 31.823 -0.020 0.000 0.666 27 V HN 0.226 nan 8.190 nan 0.000 0.456 28 D N -0.407 120.025 120.400 0.054 0.000 2.144 28 D HA -0.156 4.483 4.640 -0.002 0.000 0.200 28 D C 1.824 178.191 176.300 0.111 0.000 0.978 28 D CA 1.055 55.096 54.000 0.068 0.000 0.833 28 D CB -0.260 40.580 40.800 0.067 0.000 0.961 28 D HN 0.444 nan 8.370 nan 0.000 0.470 29 F N 1.387 121.339 119.950 0.004 0.000 2.102 29 F HA -0.114 4.411 4.527 -0.002 0.000 0.298 29 F C 1.988 177.831 175.800 0.071 0.000 1.105 29 F CA 1.133 59.146 58.000 0.022 0.000 1.239 29 F CB -0.533 38.454 39.000 -0.023 0.000 0.991 29 F HN -0.105 nan 8.300 nan 0.000 0.474 30 L N 0.178 121.257 121.223 -0.240 0.000 2.042 30 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 30 L C 2.476 179.378 176.870 0.054 0.000 1.076 30 L CA 1.801 56.498 54.840 -0.239 0.000 0.749 30 L CB -0.772 41.114 42.059 -0.288 0.000 0.893 30 L HN 0.115 nan 8.230 nan 0.000 0.432 31 K N -0.187 120.235 120.400 0.038 0.000 2.025 31 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 31 K C 1.786 178.390 176.600 0.006 0.000 1.049 31 K CA 1.498 57.815 56.287 0.049 0.000 0.933 31 K CB -0.229 32.291 32.500 0.033 0.000 0.714 31 K HN 0.260 nan 8.250 nan 0.000 0.438 32 D N 0.036 120.435 120.400 -0.002 0.000 2.144 32 D HA -0.181 4.458 4.640 -0.002 0.000 0.199 32 D C 1.827 178.107 176.300 -0.033 0.000 0.984 32 D CA 1.203 55.203 54.000 0.000 0.000 0.834 32 D CB -0.179 40.655 40.800 0.058 0.000 0.955 32 D HN 0.199 nan 8.370 nan 0.000 0.465 33 Y N 1.219 121.404 120.300 -0.192 0.000 2.184 33 Y HA -0.127 4.422 4.550 -0.002 0.000 0.290 33 Y C 2.334 178.160 175.900 -0.123 0.000 1.129 33 Y CA 0.892 58.880 58.100 -0.188 0.000 1.144 33 Y CB -0.371 37.846 38.460 -0.403 0.000 0.995 33 Y HN -0.234 nan 8.280 nan 0.000 0.513 34 V N 0.809 120.736 119.914 0.021 0.000 2.469 34 V HA -0.313 3.806 4.120 -0.002 0.000 0.251 34 V C 2.059 178.053 176.094 -0.167 0.000 1.064 34 V CA 2.282 64.520 62.300 -0.103 0.000 1.066 34 V CB -0.379 31.303 31.823 -0.236 0.000 0.667 34 V HN 0.438 nan 8.190 nan 0.000 0.461 35 K N -0.487 119.836 120.400 -0.129 0.000 2.097 35 K HA -0.209 4.110 4.320 -0.002 0.000 0.206 35 K C 2.220 178.733 176.600 -0.145 0.000 1.049 35 K CA 1.544 57.761 56.287 -0.116 0.000 0.933 35 K CB -0.185 32.271 32.500 -0.075 0.000 0.717 35 K HN 0.233 nan 8.250 nan 0.000 0.442 36 K N 0.369 120.647 120.400 -0.204 0.000 2.288 36 K HA -0.073 4.246 4.320 -0.002 0.000 0.201 36 K C 1.834 178.286 176.600 -0.247 0.000 1.048 36 K CA 1.481 57.633 56.287 -0.225 0.000 0.956 36 K CB 0.074 32.397 32.500 -0.295 0.000 0.746 36 K HN 0.288 nan 8.250 nan 0.000 0.461 37 T N -4.433 109.945 114.554 -0.293 0.000 3.044 37 T HA 0.176 4.525 4.350 -0.002 0.000 0.250 37 T C 1.303 175.917 174.700 -0.142 0.000 1.081 37 T CA 0.340 62.306 62.100 -0.225 0.000 1.040 37 T CB 0.264 68.990 68.868 -0.238 0.000 0.962 37 T HN 0.210 nan 8.240 nan 0.000 0.506 38 G N 1.614 110.332 108.800 -0.137 0.000 2.179 38 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.257 38 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.257 38 G C 0.292 175.128 174.900 -0.108 0.000 1.010 38 G CA 0.070 45.106 45.100 -0.107 0.000 0.736 38 G HN 1.192 nan 8.290 nan 0.000 0.513 39 A N -0.578 122.161 122.820 -0.136 0.000 2.332 39 A HA 0.691 5.010 4.320 -0.002 0.000 0.258 39 A C 1.371 178.852 177.584 -0.172 0.000 1.087 39 A CA 0.261 52.212 52.037 -0.145 0.000 0.802 39 A CB 0.447 19.346 19.000 -0.169 0.000 1.042 39 A HN 0.155 nan 8.150 nan 0.000 0.489 40 K N 0.469 120.780 120.400 -0.148 0.000 2.459 40 K HA 0.195 4.514 4.320 -0.002 0.000 0.193 40 K C 0.912 177.406 176.600 -0.177 0.000 1.030 40 K CA 0.995 57.203 56.287 -0.132 0.000 1.026 40 K CB -0.097 32.352 32.500 -0.085 0.000 0.809 40 K HN 1.075 nan 8.250 nan 0.000 0.504 41 G N -0.090 108.527 108.800 -0.304 0.000 2.373 41 G HA2 0.156 4.115 3.960 -0.002 0.000 0.250 41 G HA3 0.156 4.115 3.960 -0.002 0.000 0.250 41 G C -1.537 173.012 174.900 -0.585 0.000 1.304 41 G CA -1.004 43.838 45.100 -0.429 0.000 0.948 41 G HN 0.016 nan 8.290 nan 0.000 0.474 42 F N -0.956 119.045 119.950 0.085 0.000 2.611 42 F HA 0.818 5.344 4.527 -0.002 0.000 0.324 42 F C 0.053 175.981 175.800 0.212 0.000 1.061 42 F CA -1.000 57.066 58.000 0.109 0.000 0.954 42 F CB 2.514 41.551 39.000 0.062 0.000 1.301 42 F HN 0.503 nan 8.300 nan 0.000 0.482 43 V N 3.242 123.379 119.914 0.372 0.000 2.733 43 V HA 0.829 4.948 4.120 -0.002 0.000 0.306 43 V C -2.131 174.093 176.094 0.216 0.000 1.084 43 V CA -0.511 61.916 62.300 0.212 0.000 0.905 43 V CB 1.911 33.747 31.823 0.022 0.000 1.010 43 V HN 0.676 nan 8.190 nan 0.000 0.424 44 L N 5.695 127.067 121.223 0.248 0.000 2.505 44 L HA 0.951 5.290 4.340 -0.002 0.000 0.259 44 L C -0.050 176.888 176.870 0.113 0.000 0.952 44 L CA 0.376 55.333 54.840 0.195 0.000 0.840 44 L CB 2.184 44.420 42.059 0.296 0.000 1.358 44 L HN 0.812 nan 8.230 nan 0.000 0.409 45 G N 4.962 113.802 108.800 0.068 0.000 2.339 45 G HA2 0.535 4.493 3.960 -0.002 0.000 0.287 45 G HA3 0.535 4.493 3.960 -0.002 0.000 0.287 45 G C -0.608 174.335 174.900 0.071 0.000 1.163 45 G CA -0.393 44.736 45.100 0.049 0.000 0.872 45 G HN 0.441 nan 8.290 nan 0.000 0.464 46 I N 3.041 123.653 120.570 0.070 0.000 2.315 46 I HA 0.155 4.324 4.170 -0.002 0.000 0.291 46 I C 1.291 177.448 176.117 0.066 0.000 1.006 46 I CA -0.588 60.762 61.300 0.082 0.000 1.265 46 I CB 1.126 39.180 38.000 0.090 0.000 1.387 46 I HN 0.576 nan 8.210 nan 0.000 0.475 47 S N 3.328 119.066 115.700 0.064 0.000 2.517 47 S HA 0.217 4.686 4.470 -0.002 0.000 0.214 47 S C 1.345 175.977 174.600 0.053 0.000 0.991 47 S CA 0.425 58.658 58.200 0.056 0.000 0.906 47 S CB 0.544 63.775 63.200 0.052 0.000 0.789 47 S HN 1.035 nan 8.310 nan 0.000 0.513 48 G N 0.417 109.250 108.800 0.056 0.000 2.194 48 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.236 48 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.236 48 G C 0.412 175.334 174.900 0.036 0.000 0.987 48 G CA -0.218 44.910 45.100 0.046 0.000 0.635 48 G HN 1.078 nan 8.290 nan 0.000 0.520 49 G N -0.630 108.195 108.800 0.042 0.000 2.507 49 G HA2 0.501 4.459 3.960 -0.002 0.000 0.271 49 G HA3 0.501 4.459 3.960 -0.002 0.000 0.271 49 G C 0.757 175.673 174.900 0.026 0.000 1.189 49 G CA 0.843 45.964 45.100 0.034 0.000 0.859 49 G HN 0.468 nan 8.290 nan 0.000 0.542 50 Q N -0.039 119.764 119.800 0.005 0.000 2.082 50 Q HA -0.229 4.110 4.340 -0.002 0.000 0.211 50 Q C 1.611 177.600 176.000 -0.019 0.000 1.002 50 Q CA 2.450 58.245 55.803 -0.015 0.000 0.868 50 Q CB -0.094 28.614 28.738 -0.049 0.000 0.931 50 Q HN 0.679 nan 8.270 nan 0.000 0.414 51 D N -0.101 120.286 120.400 -0.022 0.000 2.097 51 D HA -0.139 4.500 4.640 -0.002 0.000 0.195 51 D C 2.175 178.489 176.300 0.023 0.000 0.989 51 D CA 1.800 55.791 54.000 -0.015 0.000 0.827 51 D CB -0.408 40.426 40.800 0.058 0.000 0.966 51 D HN 0.426 nan 8.370 nan 0.000 0.456 52 S N 0.145 115.873 115.700 0.047 0.000 2.383 52 S HA -0.115 4.354 4.470 -0.002 0.000 0.227 52 S C 2.102 176.753 174.600 0.085 0.000 1.026 52 S CA 1.334 59.572 58.200 0.062 0.000 0.981 52 S CB -0.734 62.509 63.200 0.072 0.000 0.818 52 S HN 0.097 nan 8.310 nan 0.000 0.472 53 T N 2.676 117.286 114.554 0.092 0.000 2.720 53 T HA -0.000 4.349 4.350 -0.002 0.000 0.268 53 T C 1.663 176.471 174.700 0.179 0.000 1.037 53 T CA 1.517 63.706 62.100 0.150 0.000 1.144 53 T CB -0.540 68.395 68.868 0.113 0.000 0.864 53 T HN 0.323 nan 8.240 nan 0.000 0.444 54 L N 1.229 122.511 121.223 0.099 0.000 2.044 54 L HA 0.228 4.567 4.340 -0.002 0.000 0.205 54 L C 2.588 179.470 176.870 0.020 0.000 1.075 54 L CA 1.856 56.744 54.840 0.081 0.000 0.747 54 L CB -1.096 40.966 42.059 0.005 0.000 0.903 54 L HN 0.192 nan 8.230 nan 0.000 0.435 55 A N -0.374 122.436 122.820 -0.016 0.000 1.933 55 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 55 A C 2.330 179.818 177.584 -0.159 0.000 1.175 55 A CA 1.544 53.528 52.037 -0.087 0.000 0.628 55 A CB -1.632 17.328 19.000 -0.067 0.000 0.814 55 A HN 0.541 nan 8.150 nan 0.000 0.444 56 G N -0.346 108.423 108.800 -0.051 0.000 2.459 56 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.217 56 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.217 56 G C 1.717 176.502 174.900 -0.192 0.000 1.183 56 G CA 1.392 46.467 45.100 -0.043 0.000 0.776 56 G HN 0.509 nan 8.290 nan 0.000 0.552 57 R N 0.424 120.885 120.500 -0.066 0.000 2.096 57 R HA 0.110 4.449 4.340 -0.002 0.000 0.235 57 R C 2.588 178.776 176.300 -0.186 0.000 1.127 57 R CA 1.016 57.031 56.100 -0.142 0.000 0.968 57 R CB -0.757 29.493 30.300 -0.083 0.000 0.861 57 R HN 0.432 nan 8.270 nan 0.000 0.440 58 L N -0.488 120.627 121.223 -0.180 0.000 2.131 58 L HA -0.065 4.274 4.340 -0.002 0.000 0.210 58 L C 2.372 179.055 176.870 -0.312 0.000 1.092 58 L CA 1.222 55.945 54.840 -0.194 0.000 0.759 58 L CB -0.561 41.399 42.059 -0.164 0.000 0.903 58 L HN 0.290 nan 8.230 nan 0.000 0.435 59 A N -0.506 122.000 122.820 -0.523 0.000 1.897 59 A HA -0.228 4.091 4.320 -0.002 0.000 0.215 59 A C 2.218 179.502 177.584 -0.501 0.000 1.181 59 A CA 1.417 52.998 52.037 -0.760 0.000 0.620 59 A CB -0.381 17.773 19.000 -1.411 0.000 0.821 59 A HN 0.340 nan 8.150 nan 0.000 0.443 60 Q N 0.072 119.620 119.800 -0.421 0.000 2.119 60 Q HA -0.015 4.324 4.340 -0.002 0.000 0.201 60 Q C 1.831 177.796 176.000 -0.059 0.000 0.972 60 Q CA 1.467 57.225 55.803 -0.075 0.000 0.847 60 Q CB -0.513 28.245 28.738 0.033 0.000 0.903 60 Q HN 0.658 nan 8.270 nan 0.000 0.433 61 L N -0.424 120.735 121.223 -0.107 0.000 2.046 61 L HA -0.153 4.185 4.340 -0.002 0.000 0.208 61 L C 2.360 179.209 176.870 -0.036 0.000 1.077 61 L CA 1.039 55.839 54.840 -0.066 0.000 0.747 61 L CB -0.838 41.176 42.059 -0.074 0.000 0.896 61 L HN 0.290 nan 8.230 nan 0.000 0.432 62 A N 0.403 123.193 122.820 -0.050 0.000 1.851 62 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 62 A C 2.341 179.968 177.584 0.072 0.000 1.195 62 A CA 2.359 54.407 52.037 0.018 0.000 0.622 62 A CB -1.097 17.923 19.000 0.032 0.000 0.831 62 A HN 0.322 nan 8.150 nan 0.000 0.444 63 V N -1.806 118.171 119.914 0.105 0.000 2.490 63 V HA -0.238 3.881 4.120 -0.002 0.000 0.250 63 V C 1.896 178.021 176.094 0.051 0.000 1.061 63 V CA 2.387 64.746 62.300 0.098 0.000 1.064 63 V CB -1.130 30.781 31.823 0.147 0.000 0.670 63 V HN 0.631 nan 8.190 nan 0.000 0.461 64 E N 0.510 120.733 120.200 0.038 0.000 2.047 64 E HA -0.203 4.146 4.350 -0.002 0.000 0.191 64 E C 2.292 178.899 176.600 0.012 0.000 0.987 64 E CA 1.618 58.030 56.400 0.021 0.000 0.799 64 E CB -0.223 29.483 29.700 0.010 0.000 0.752 64 E HN 0.738 nan 8.360 nan 0.000 0.449 65 E N 0.703 120.909 120.200 0.011 0.000 2.077 65 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 65 E C 2.158 178.762 176.600 0.008 0.000 0.989 65 E CA 0.769 57.174 56.400 0.007 0.000 0.800 65 E CB -0.082 29.622 29.700 0.006 0.000 0.746 65 E HN 0.266 nan 8.360 nan 0.000 0.452 66 I N 0.737 121.315 120.570 0.013 0.000 2.264 66 I HA -0.297 3.872 4.170 -0.002 0.000 0.248 66 I C 2.494 178.610 176.117 -0.003 0.000 1.111 66 I CA 1.090 62.392 61.300 0.003 0.000 1.382 66 I CB -0.221 37.779 38.000 -0.000 0.000 1.060 66 I HN 0.075 nan 8.210 nan 0.000 0.418 67 R N 0.526 121.027 120.500 0.002 0.000 2.066 67 R HA -0.095 4.244 4.340 -0.002 0.000 0.232 67 R C 1.976 178.275 176.300 -0.002 0.000 1.131 67 R CA 1.176 57.275 56.100 -0.001 0.000 0.955 67 R CB -0.408 29.894 30.300 0.004 0.000 0.851 67 R HN 0.407 nan 8.270 nan 0.000 0.432 68 N N 1.190 119.890 118.700 -0.000 0.000 2.364 68 N HA -0.134 4.605 4.740 -0.002 0.000 0.183 68 N C 0.921 176.429 175.510 -0.003 0.000 1.022 68 N CA 1.013 54.062 53.050 -0.001 0.000 0.883 68 N CB 0.033 38.520 38.487 -0.000 0.000 0.965 68 N HN 0.428 nan 8.380 nan 0.000 0.438 69 E N -0.409 119.789 120.200 -0.004 0.000 2.502 69 E HA 0.125 4.474 4.350 -0.002 0.000 0.194 69 E C 0.744 177.339 176.600 -0.008 0.000 1.062 69 E CA 0.182 56.578 56.400 -0.005 0.000 0.867 69 E CB 0.190 29.887 29.700 -0.005 0.000 0.888 69 E HN 0.347 nan 8.360 nan 0.000 0.510 70 G N 1.052 109.846 108.800 -0.009 0.000 2.144 70 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.218 70 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.218 70 G C 0.403 175.294 174.900 -0.015 0.000 0.988 70 G CA -0.288 44.806 45.100 -0.011 0.000 0.659 70 G HN 0.483 nan 8.290 nan 0.000 0.522 71 G N -0.747 108.043 108.800 -0.017 0.000 2.613 71 G HA2 0.547 4.506 3.960 -0.002 0.000 0.303 71 G HA3 0.547 4.506 3.960 -0.002 0.000 0.303 71 G C -0.472 174.413 174.900 -0.025 0.000 1.312 71 G CA -0.124 44.962 45.100 -0.024 0.000 1.036 71 G HN 0.494 nan 8.290 nan 0.000 0.513 72 N N -0.211 118.468 118.700 -0.034 0.000 2.483 72 N HA 0.595 5.334 4.740 -0.002 0.000 0.267 72 N C -0.750 174.732 175.510 -0.048 0.000 0.998 72 N CA -0.260 52.770 53.050 -0.034 0.000 0.918 72 N CB 1.498 39.964 38.487 -0.035 0.000 1.215 72 N HN 0.747 nan 8.380 nan 0.000 0.500 73 A N 2.075 124.874 122.820 -0.036 0.000 2.594 73 A HA 0.838 5.157 4.320 -0.002 0.000 0.291 73 A C -1.061 176.520 177.584 -0.006 0.000 1.105 73 A CA -0.479 51.530 52.037 -0.048 0.000 0.694 73 A CB 1.459 20.426 19.000 -0.054 0.000 1.291 73 A HN 0.477 nan 8.150 nan 0.000 0.410 74 T N 0.333 114.892 114.554 0.009 0.000 2.885 74 T HA 0.574 4.923 4.350 -0.002 0.000 0.322 74 T C -1.846 172.968 174.700 0.189 0.000 1.387 74 T CA -0.251 61.892 62.100 0.072 0.000 1.041 74 T CB 1.264 70.147 68.868 0.024 0.000 1.287 74 T HN 1.060 nan 8.240 nan 0.000 0.491 75 F N 3.083 123.058 119.950 0.041 0.000 2.507 75 F HA 0.734 5.259 4.527 -0.002 0.000 0.328 75 F C -1.535 174.287 175.800 0.037 0.000 1.136 75 F CA -1.805 56.242 58.000 0.078 0.000 0.930 75 F CB 0.641 39.696 39.000 0.092 0.000 1.166 75 F HN 0.446 nan 8.300 nan 0.000 0.436 76 I N 6.198 126.525 120.570 -0.404 0.000 2.362 76 I HA 0.533 4.702 4.170 -0.002 0.000 0.289 76 I C -0.179 175.450 176.117 -0.814 0.000 0.994 76 I CA -0.930 60.068 61.300 -0.503 0.000 1.158 76 I CB 1.479 39.361 38.000 -0.197 0.000 1.315 76 I HN 0.769 nan 8.210 nan 0.000 0.451 77 A N 6.432 128.756 122.820 -0.827 0.000 2.301 77 A HA 0.617 4.936 4.320 -0.002 0.000 0.298 77 A C -0.617 176.838 177.584 -0.215 0.000 1.185 77 A CA -0.474 51.241 52.037 -0.537 0.000 0.830 77 A CB 1.332 20.096 19.000 -0.394 0.000 1.112 77 A HN 0.542 nan 8.150 nan 0.000 0.508 78 V N 4.779 124.633 119.914 -0.099 0.000 2.444 78 V HA 0.480 4.599 4.120 -0.002 0.000 0.294 78 V C -0.382 175.721 176.094 0.015 0.000 1.022 78 V CA -0.912 61.367 62.300 -0.035 0.000 0.850 78 V CB 1.422 33.224 31.823 -0.035 0.000 0.992 78 V HN 0.924 nan 8.190 nan 0.000 0.426 79 R N 6.243 126.764 120.500 0.036 0.000 2.298 79 R HA 0.423 4.762 4.340 -0.002 0.000 0.310 79 R C -0.764 175.593 176.300 0.095 0.000 1.068 79 R CA -0.186 55.949 56.100 0.057 0.000 0.957 79 R CB 0.980 31.310 30.300 0.050 0.000 1.003 79 R HN 0.729 nan 8.270 nan 0.000 0.454 80 L N 5.787 127.067 121.223 0.095 0.000 2.637 80 L HA 0.291 4.630 4.340 -0.002 0.000 0.241 80 L C -2.015 174.935 176.870 0.133 0.000 1.398 80 L CA -1.521 53.399 54.840 0.133 0.000 0.895 80 L CB 1.254 43.370 42.059 0.095 0.000 1.183 80 L HN 0.286 nan 8.230 nan 0.000 0.497 81 P HA 0.066 nan 4.420 nan 0.000 0.278 81 P C -1.432 175.970 177.300 0.170 0.000 1.258 81 P CA -0.417 62.757 63.100 0.124 0.000 0.811 81 P CB 1.338 33.085 31.700 0.078 0.000 1.063 82 Y N 2.258 122.583 120.300 0.041 0.000 2.385 82 Y HA 0.265 4.814 4.550 -0.002 0.000 0.341 82 Y C 1.022 176.938 175.900 0.026 0.000 0.965 82 Y CA -0.023 58.099 58.100 0.037 0.000 1.180 82 Y CB 0.078 38.556 38.460 0.030 0.000 1.139 82 Y HN 0.561 nan 8.280 nan 0.000 0.502 83 K N 1.373 121.567 120.400 -0.342 0.000 1.987 83 K HA -0.217 4.102 4.320 -0.002 0.000 0.206 83 K C -0.910 175.625 176.600 -0.109 0.000 1.587 83 K CA 1.231 57.348 56.287 -0.283 0.000 0.589 83 K CB -1.406 30.851 32.500 -0.404 0.000 0.682 83 K HN 0.378 nan 8.250 nan 0.000 0.876 84 V N 2.129 121.996 119.914 -0.077 0.000 2.455 84 V HA 0.052 4.171 4.120 -0.002 0.000 0.273 84 V C 0.540 176.640 176.094 0.011 0.000 1.045 84 V CA 0.063 62.348 62.300 -0.025 0.000 0.976 84 V CB 0.920 32.731 31.823 -0.020 0.000 0.993 84 V HN 0.382 nan 8.190 nan 0.000 0.475 85 Q N 4.040 123.857 119.800 0.028 0.000 2.304 85 Q HA 0.151 4.490 4.340 -0.002 0.000 0.260 85 Q C 1.306 177.331 176.000 0.041 0.000 0.965 85 Q CA -0.203 55.630 55.803 0.051 0.000 0.898 85 Q CB 0.792 29.563 28.738 0.055 0.000 1.196 85 Q HN 0.724 nan 8.270 nan 0.000 0.402 86 K N 2.784 123.213 120.400 0.049 0.000 2.034 86 K HA -0.212 4.107 4.320 -0.002 0.000 0.214 86 K C 0.211 176.831 176.600 0.032 0.000 1.051 86 K CA 2.162 58.473 56.287 0.040 0.000 0.931 86 K CB 0.113 32.640 32.500 0.046 0.000 0.715 86 K HN 0.757 nan 8.250 nan 0.000 0.446 87 D N -0.122 120.299 120.400 0.035 0.000 2.894 87 D HA -0.006 4.633 4.640 -0.002 0.000 0.248 87 D C 0.823 177.140 176.300 0.028 0.000 1.291 87 D CA -0.114 53.903 54.000 0.029 0.000 0.840 87 D CB 0.804 41.622 40.800 0.030 0.000 1.044 87 D HN 0.248 nan 8.370 nan 0.000 0.484 88 E N 1.796 122.012 120.200 0.027 0.000 2.130 88 E HA -0.286 4.063 4.350 -0.002 0.000 0.196 88 E C 1.365 177.978 176.600 0.022 0.000 0.998 88 E CA 1.935 58.350 56.400 0.026 0.000 0.806 88 E CB -0.072 29.640 29.700 0.020 0.000 0.738 88 E HN 0.427 nan 8.360 nan 0.000 0.459 89 D N 0.378 120.788 120.400 0.017 0.000 2.106 89 D HA -0.241 4.398 4.640 -0.002 0.000 0.191 89 D C 1.289 177.598 176.300 0.015 0.000 0.997 89 D CA 1.662 55.670 54.000 0.014 0.000 0.834 89 D CB -0.836 39.969 40.800 0.009 0.000 0.956 89 D HN 0.221 nan 8.370 nan 0.000 0.448 90 D N 1.120 121.528 120.400 0.014 0.000 2.149 90 D HA -0.088 4.551 4.640 -0.002 0.000 0.198 90 D C 2.187 178.502 176.300 0.025 0.000 0.990 90 D CA 1.858 55.865 54.000 0.012 0.000 0.839 90 D CB -0.489 40.316 40.800 0.008 0.000 0.948 90 D HN 0.407 nan 8.370 nan 0.000 0.460 91 A N 0.870 123.710 122.820 0.033 0.000 1.902 91 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 91 A C 2.119 179.731 177.584 0.046 0.000 1.181 91 A CA 1.192 53.255 52.037 0.043 0.000 0.623 91 A CB -0.375 18.651 19.000 0.043 0.000 0.818 91 A HN 0.063 nan 8.150 nan 0.000 0.443 92 Q N -0.854 118.968 119.800 0.036 0.000 2.124 92 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 92 Q C 2.086 178.114 176.000 0.047 0.000 0.977 92 Q CA 1.466 57.290 55.803 0.036 0.000 0.850 92 Q CB -0.647 28.106 28.738 0.025 0.000 0.901 92 Q HN 0.604 nan 8.270 nan 0.000 0.429 93 L N 0.510 121.759 121.223 0.042 0.000 2.093 93 L HA -0.061 4.278 4.340 -0.002 0.000 0.208 93 L C 2.074 178.997 176.870 0.089 0.000 1.085 93 L CA 1.932 56.801 54.840 0.049 0.000 0.755 93 L CB -0.687 41.383 42.059 0.019 0.000 0.904 93 L HN 0.116 nan 8.230 nan 0.000 0.435 94 A N -0.621 122.253 122.820 0.090 0.000 1.930 94 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 94 A C 2.248 179.944 177.584 0.187 0.000 1.175 94 A CA 1.727 53.854 52.037 0.151 0.000 0.627 94 A CB -0.813 18.258 19.000 0.118 0.000 0.815 94 A HN 0.479 nan 8.150 nan 0.000 0.443 95 L N -0.891 120.402 121.223 0.118 0.000 2.083 95 L HA -0.274 4.065 4.340 -0.002 0.000 0.209 95 L C 2.862 179.785 176.870 0.089 0.000 1.083 95 L CA 1.652 56.546 54.840 0.090 0.000 0.752 95 L CB -0.569 41.520 42.059 0.050 0.000 0.899 95 L HN 0.492 nan 8.230 nan 0.000 0.433 96 Q N -1.088 118.772 119.800 0.100 0.000 2.170 96 Q HA -0.237 4.102 4.340 -0.002 0.000 0.203 96 Q C 2.029 178.110 176.000 0.135 0.000 0.976 96 Q CA 1.759 57.618 55.803 0.094 0.000 0.858 96 Q CB -0.132 28.658 28.738 0.086 0.000 0.907 96 Q HN 0.441 nan 8.270 nan 0.000 0.433 97 F N 0.512 120.481 119.950 0.033 0.000 2.187 97 F HA -0.039 4.487 4.527 -0.002 0.000 0.295 97 F C 1.680 177.510 175.800 0.049 0.000 1.091 97 F CA 0.837 58.859 58.000 0.037 0.000 1.308 97 F CB -0.028 38.995 39.000 0.038 0.000 1.030 97 F HN -0.064 nan 8.300 nan 0.000 0.487 98 I N 0.011 120.528 120.570 -0.088 0.000 2.179 98 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 98 I C 0.675 176.726 176.117 -0.110 0.000 1.088 98 I CA 1.138 62.350 61.300 -0.147 0.000 1.357 98 I CB -0.576 37.490 38.000 0.110 0.000 1.051 98 I HN 0.152 nan 8.210 nan 0.000 0.409 99 Q N -0.043 119.735 119.800 -0.036 0.000 2.460 99 Q HA -0.149 4.190 4.340 -0.002 0.000 0.311 99 Q C 0.005 176.022 176.000 0.029 0.000 1.396 99 Q CA 0.738 56.530 55.803 -0.019 0.000 0.838 99 Q CB -1.811 26.893 28.738 -0.056 0.000 1.140 99 Q HN 0.569 nan 8.270 nan 0.000 0.415 100 A N 0.202 123.052 122.820 0.050 0.000 2.466 100 A HA 0.145 4.463 4.320 -0.002 0.000 0.238 100 A C 1.227 178.809 177.584 -0.003 0.000 1.074 100 A CA 0.285 52.357 52.037 0.058 0.000 0.774 100 A CB 0.395 19.262 19.000 -0.222 0.000 1.015 100 A HN 0.245 nan 8.150 nan 0.000 0.498 101 D N 0.083 120.499 120.400 0.027 0.000 2.123 101 D HA -0.077 4.562 4.640 -0.002 0.000 0.196 101 D C 0.477 176.747 176.300 -0.050 0.000 0.992 101 D CA 1.687 55.690 54.000 0.006 0.000 0.833 101 D CB 0.133 40.958 40.800 0.040 0.000 0.954 101 D HN 0.703 nan 8.370 nan 0.000 0.455 102 Q N -1.106 118.620 119.800 -0.123 0.000 2.379 102 Q HA 0.509 4.848 4.340 -0.002 0.000 0.278 102 Q C -1.012 174.876 176.000 -0.185 0.000 1.068 102 Q CA -0.703 55.026 55.803 -0.122 0.000 0.816 102 Q CB 2.901 31.578 28.738 -0.102 0.000 1.387 102 Q HN 0.000 nan 8.270 nan 0.000 0.413 103 S N 0.185 115.812 115.700 -0.122 0.000 2.547 103 S HA 0.831 5.300 4.470 -0.002 0.000 0.281 103 S C -1.400 173.162 174.600 -0.063 0.000 1.118 103 S CA -0.659 57.471 58.200 -0.116 0.000 0.947 103 S CB 2.080 65.231 63.200 -0.083 0.000 1.053 103 S HN 0.472 nan 8.310 nan 0.000 0.482 104 V N 1.501 121.387 119.914 -0.046 0.000 3.087 104 V HA 0.897 5.016 4.120 -0.002 0.000 0.306 104 V C -0.956 175.157 176.094 0.032 0.000 1.187 104 V CA -0.236 62.063 62.300 -0.002 0.000 0.999 104 V CB 2.095 33.925 31.823 0.011 0.000 1.049 104 V HN 1.602 nan 8.190 nan 0.000 0.431 105 A N 4.694 127.545 122.820 0.051 0.000 2.318 105 A HA 0.875 5.194 4.320 -0.002 0.000 0.324 105 A C -1.407 176.257 177.584 0.132 0.000 1.170 105 A CA -0.363 51.720 52.037 0.076 0.000 0.810 105 A CB 1.009 20.030 19.000 0.035 0.000 1.198 105 A HN 1.222 nan 8.150 nan 0.000 0.484 106 F N 2.798 122.749 119.950 0.001 0.000 2.646 106 F HA 0.347 4.873 4.527 -0.003 0.000 0.364 106 F C -0.443 175.368 175.800 0.018 0.000 1.137 106 F CA -1.020 56.985 58.000 0.008 0.000 1.085 106 F CB 1.134 40.140 39.000 0.010 0.000 1.331 106 F HN 0.600 nan 8.300 nan 0.000 0.472 107 D N 5.505 125.842 120.400 -0.105 0.000 2.401 107 D HA 0.063 4.702 4.640 -0.002 0.000 0.254 107 D C 1.280 177.589 176.300 0.015 0.000 1.192 107 D CA 0.162 54.143 54.000 -0.031 0.000 0.885 107 D CB 0.723 41.456 40.800 -0.111 0.000 1.147 107 D HN 0.628 nan 8.370 nan 0.000 0.478 108 I N 1.343 122.047 120.570 0.222 0.000 3.793 108 I HA 0.190 4.359 4.170 -0.002 0.000 0.315 108 I C 1.769 178.040 176.117 0.256 0.000 1.275 108 I CA -0.212 61.279 61.300 0.317 0.000 1.214 108 I CB 0.018 38.210 38.000 0.319 0.000 1.018 108 I HN 0.279 nan 8.210 nan 0.000 0.439 109 A N 2.557 125.471 122.820 0.157 0.000 1.892 109 A HA -0.262 4.057 4.320 -0.002 0.000 0.218 109 A C 2.644 180.301 177.584 0.122 0.000 1.188 109 A CA 2.794 54.891 52.037 0.101 0.000 0.631 109 A CB -1.144 17.689 19.000 -0.278 0.000 0.822 109 A HN 0.669 nan 8.150 nan 0.000 0.447 110 S N -0.955 114.772 115.700 0.045 0.000 2.374 110 S HA -0.195 4.274 4.470 -0.002 0.000 0.227 110 S C 1.865 176.532 174.600 0.112 0.000 1.037 110 S CA 2.146 60.377 58.200 0.051 0.000 1.024 110 S CB -1.317 61.883 63.200 -0.001 0.000 0.861 110 S HN 0.528 nan 8.310 nan 0.000 0.456 111 T N 2.047 116.691 114.554 0.149 0.000 2.701 111 T HA 0.026 4.374 4.350 -0.002 0.000 0.263 111 T C 1.965 176.785 174.700 0.199 0.000 1.040 111 T CA 1.316 63.523 62.100 0.177 0.000 1.147 111 T CB -0.637 68.356 68.868 0.208 0.000 0.865 111 T HN 0.261 nan 8.240 nan 0.000 0.426 112 V N 2.319 122.362 119.914 0.214 0.000 2.255 112 V HA -0.197 3.922 4.120 -0.002 0.000 0.247 112 V C 2.368 178.614 176.094 0.253 0.000 1.051 112 V CA 1.909 64.336 62.300 0.212 0.000 1.018 112 V CB -0.577 31.361 31.823 0.191 0.000 0.641 112 V HN 0.451 nan 8.190 nan 0.000 0.445 113 D N 0.139 120.691 120.400 0.252 0.000 2.178 113 D HA -0.123 4.516 4.640 -0.002 0.000 0.201 113 D C 2.186 178.580 176.300 0.157 0.000 0.980 113 D CA 1.534 55.654 54.000 0.200 0.000 0.842 113 D CB -0.316 40.585 40.800 0.168 0.000 0.948 113 D HN 0.462 nan 8.370 nan 0.000 0.472 114 A N 0.647 123.562 122.820 0.159 0.000 1.877 114 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 114 A C 2.122 179.793 177.584 0.144 0.000 1.186 114 A CA 1.119 53.233 52.037 0.129 0.000 0.620 114 A CB -1.049 18.029 19.000 0.130 0.000 0.822 114 A HN 0.261 nan 8.150 nan 0.000 0.443 115 F N 2.019 122.016 119.950 0.078 0.000 2.102 115 F HA -0.199 4.328 4.527 0.001 0.000 0.298 115 F C 2.705 178.567 175.800 0.104 0.000 1.105 115 F CA 2.178 60.229 58.000 0.085 0.000 1.239 115 F CB -0.268 38.773 39.000 0.070 0.000 0.991 115 F HN 0.307 nan 8.300 nan 0.000 0.474 116 S N -0.627 115.155 115.700 0.136 0.000 2.428 116 S HA -0.153 4.316 4.470 -0.002 0.000 0.230 116 S C 1.632 176.235 174.600 0.004 0.000 1.014 116 S CA 1.249 59.470 58.200 0.036 0.000 0.957 116 S CB -1.088 62.183 63.200 0.118 0.000 0.784 116 S HN 0.594 nan 8.310 nan 0.000 0.499 117 N N 1.120 119.831 118.700 0.019 0.000 2.270 117 N HA -0.074 4.665 4.740 -0.002 0.000 0.181 117 N C 1.917 177.413 175.510 -0.024 0.000 1.016 117 N CA 0.983 54.042 53.050 0.015 0.000 0.870 117 N CB -0.159 38.346 38.487 0.029 0.000 0.979 117 N HN 0.392 nan 8.380 nan 0.000 0.431 118 Q N 0.195 119.949 119.800 -0.076 0.000 2.083 118 Q HA -0.140 4.199 4.340 -0.002 0.000 0.198 118 Q C 1.669 177.572 176.000 -0.162 0.000 0.969 118 Q CA 1.351 57.082 55.803 -0.119 0.000 0.838 118 Q CB -0.313 28.335 28.738 -0.150 0.000 0.900 118 Q HN 0.437 nan 8.270 nan 0.000 0.436 119 Y N 1.147 121.214 120.300 -0.389 0.000 2.070 119 Y HA -0.208 4.342 4.550 -0.001 0.000 0.279 119 Y C 2.231 178.035 175.900 -0.159 0.000 1.134 119 Y CA 2.405 60.302 58.100 -0.338 0.000 1.113 119 Y CB -0.428 37.770 38.460 -0.436 0.000 0.981 119 Y HN 0.336 nan 8.280 nan 0.000 0.487 120 E N 0.148 120.460 120.200 0.186 0.000 2.114 120 E HA -0.349 4.000 4.350 -0.002 0.000 0.199 120 E C 2.133 178.736 176.600 0.006 0.000 1.008 120 E CA 1.681 58.154 56.400 0.122 0.000 0.810 120 E CB -0.554 29.200 29.700 0.091 0.000 0.739 120 E HN 0.706 nan 8.360 nan 0.000 0.456 121 N N -0.123 118.562 118.700 -0.025 0.000 2.013 121 N HA -0.187 4.552 4.740 -0.002 0.000 0.195 121 N C 2.166 177.631 175.510 -0.075 0.000 1.051 121 N CA 1.457 54.482 53.050 -0.042 0.000 0.851 121 N CB -0.130 38.332 38.487 -0.041 0.000 1.044 121 N HN 0.183 nan 8.380 nan 0.000 0.422 122 L N 0.533 121.684 121.223 -0.120 0.000 2.217 122 L HA -0.029 4.310 4.340 -0.002 0.000 0.211 122 L C 1.643 178.400 176.870 -0.187 0.000 1.107 122 L CA 0.495 55.250 54.840 -0.143 0.000 0.783 122 L CB -0.079 41.886 42.059 -0.157 0.000 0.919 122 L HN 0.321 nan 8.230 nan 0.000 0.442 123 L N -1.422 119.638 121.223 -0.272 0.000 2.728 123 L HA 0.129 4.468 4.340 -0.002 0.000 0.238 123 L C 0.221 177.007 176.870 -0.140 0.000 1.143 123 L CA -0.130 54.532 54.840 -0.296 0.000 0.937 123 L CB -0.016 41.641 42.059 -0.670 0.000 1.225 123 L HN 0.178 nan 8.230 nan 0.000 0.507 124 D N 2.365 122.716 120.400 -0.083 0.000 2.792 124 D HA -0.192 4.447 4.640 -0.002 0.000 0.231 124 D C 0.249 176.558 176.300 0.014 0.000 1.160 124 D CA 1.367 55.352 54.000 -0.026 0.000 0.697 124 D CB -0.218 40.566 40.800 -0.027 0.000 1.070 124 D HN 0.762 nan 8.370 nan 0.000 0.426 125 E N -1.833 118.400 120.200 0.055 0.000 2.412 125 E HA 0.564 4.913 4.350 -0.002 0.000 0.279 125 E C -0.809 175.894 176.600 0.171 0.000 0.984 125 E CA -1.006 55.458 56.400 0.106 0.000 0.788 125 E CB 1.431 31.209 29.700 0.130 0.000 1.277 125 E HN 0.002 nan 8.360 nan 0.000 0.455 126 S N 1.228 117.007 115.700 0.130 0.000 2.608 126 S HA 0.527 4.995 4.470 -0.002 0.000 0.291 126 S C 0.108 174.749 174.600 0.068 0.000 1.146 126 S CA -0.986 57.280 58.200 0.110 0.000 1.043 126 S CB 0.630 63.870 63.200 0.065 0.000 1.037 126 S HN 0.502 nan 8.310 nan 0.000 0.520 127 L N 2.991 124.199 121.223 -0.025 0.000 2.416 127 L HA 0.251 4.590 4.340 -0.002 0.000 0.272 127 L C 1.315 178.167 176.870 -0.030 0.000 1.161 127 L CA -0.556 54.208 54.840 -0.127 0.000 0.845 127 L CB 0.437 42.374 42.059 -0.203 0.000 1.119 127 L HN 0.961 nan 8.230 nan 0.000 0.464 128 T N -2.043 112.510 114.554 -0.002 0.000 2.795 128 T HA -0.052 4.297 4.350 -0.002 0.000 0.314 128 T C 0.808 175.531 174.700 0.039 0.000 1.069 128 T CA -0.529 61.597 62.100 0.043 0.000 1.071 128 T CB 0.885 69.806 68.868 0.088 0.000 0.988 128 T HN 0.644 nan 8.240 nan 0.000 0.543 129 D N -0.429 120.008 120.400 0.061 0.000 2.144 129 D HA -0.100 4.538 4.640 -0.002 0.000 0.199 129 D C 1.427 177.760 176.300 0.054 0.000 0.984 129 D CA 0.849 54.876 54.000 0.046 0.000 0.834 129 D CB -0.339 40.498 40.800 0.062 0.000 0.955 129 D HN 0.568 nan 8.370 nan 0.000 0.465 130 F N 1.134 121.067 119.950 -0.030 0.000 2.075 130 F HA -0.132 4.392 4.527 -0.004 0.000 0.297 130 F C 2.036 177.807 175.800 -0.049 0.000 1.113 130 F CA 1.348 59.328 58.000 -0.032 0.000 1.218 130 F CB -0.445 38.544 39.000 -0.017 0.000 0.984 130 F HN -0.065 nan 8.300 nan 0.000 0.472 131 N N 0.736 119.407 118.700 -0.049 0.000 2.166 131 N HA -0.201 4.538 4.740 -0.002 0.000 0.186 131 N C 1.913 177.296 175.510 -0.212 0.000 1.019 131 N CA 1.271 54.223 53.050 -0.163 0.000 0.856 131 N CB -0.517 37.946 38.487 -0.041 0.000 0.993 131 N HN 0.403 nan 8.380 nan 0.000 0.426 132 K N 0.772 121.078 120.400 -0.157 0.000 2.057 132 K HA -0.074 4.245 4.320 -0.002 0.000 0.207 132 K C 1.993 178.457 176.600 -0.227 0.000 1.049 132 K CA 1.421 57.617 56.287 -0.151 0.000 0.931 132 K CB -0.339 32.096 32.500 -0.109 0.000 0.714 132 K HN 0.126 nan 8.250 nan 0.000 0.440 133 G N 0.998 109.638 108.800 -0.267 0.000 2.432 133 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.219 133 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.219 133 G C 1.274 175.972 174.900 -0.337 0.000 1.135 133 G CA 0.700 45.620 45.100 -0.301 0.000 0.767 133 G HN 0.318 nan 8.290 nan 0.000 0.550 134 N N 0.219 118.667 118.700 -0.420 0.000 2.331 134 N HA -0.048 4.691 4.740 -0.002 0.000 0.180 134 N C 2.268 177.629 175.510 -0.248 0.000 1.019 134 N CA 0.599 53.434 53.050 -0.358 0.000 0.881 134 N CB -0.039 38.204 38.487 -0.406 0.000 0.972 134 N HN 0.205 nan 8.380 nan 0.000 0.435 135 V N 1.651 121.417 119.914 -0.247 0.000 2.307 135 V HA -0.200 3.919 4.120 -0.002 0.000 0.245 135 V C 2.142 178.119 176.094 -0.196 0.000 1.045 135 V CA 1.477 63.626 62.300 -0.252 0.000 1.024 135 V CB -0.322 31.357 31.823 -0.239 0.000 0.651 135 V HN 0.265 nan 8.190 nan 0.000 0.449 136 K N 0.392 120.677 120.400 -0.191 0.000 2.032 136 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 136 K C 2.325 178.866 176.600 -0.097 0.000 1.048 136 K CA 1.618 57.818 56.287 -0.146 0.000 0.927 136 K CB -0.504 31.868 32.500 -0.213 0.000 0.712 136 K HN 0.473 nan 8.250 nan 0.000 0.441 137 A N 1.640 124.387 122.820 -0.122 0.000 1.883 137 A HA -0.209 4.109 4.320 -0.002 0.000 0.217 137 A C 2.108 179.660 177.584 -0.054 0.000 1.186 137 A CA 1.630 53.616 52.037 -0.085 0.000 0.624 137 A CB -0.475 18.457 19.000 -0.113 0.000 0.822 137 A HN 0.219 nan 8.150 nan 0.000 0.444 138 R N -0.742 119.713 120.500 -0.076 0.000 2.096 138 R HA -0.041 4.298 4.340 -0.002 0.000 0.235 138 R C 1.854 178.124 176.300 -0.049 0.000 1.127 138 R CA 1.306 57.374 56.100 -0.052 0.000 0.968 138 R CB -0.321 29.929 30.300 -0.083 0.000 0.861 138 R HN 0.437 nan 8.270 nan 0.000 0.440 139 I N 0.870 121.402 120.570 -0.064 0.000 2.493 139 I HA -0.197 3.972 4.170 -0.002 0.000 0.254 139 I C 2.096 178.204 176.117 -0.016 0.000 1.160 139 I CA 1.303 62.584 61.300 -0.032 0.000 1.445 139 I CB -0.800 37.199 38.000 -0.001 0.000 1.086 139 I HN 0.167 nan 8.210 nan 0.000 0.433 140 R N -0.115 120.380 120.500 -0.008 0.000 2.096 140 R HA -0.149 4.190 4.340 -0.002 0.000 0.235 140 R C 2.203 178.504 176.300 0.001 0.000 1.127 140 R CA 1.107 57.204 56.100 -0.005 0.000 0.968 140 R CB -0.312 29.993 30.300 0.009 0.000 0.861 140 R HN 0.333 nan 8.270 nan 0.000 0.440 141 M N 0.904 120.525 119.600 0.035 0.000 2.132 141 M HA -0.113 4.366 4.480 -0.002 0.000 0.263 141 M C 1.963 178.351 176.300 0.147 0.000 1.065 141 M CA 1.618 56.989 55.300 0.119 0.000 1.122 141 M CB -0.104 32.561 32.600 0.109 0.000 1.365 141 M HN -0.041 nan 8.290 nan 0.000 0.411 142 V N 0.963 120.903 119.914 0.044 0.000 2.332 142 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 142 V C 2.368 178.450 176.094 -0.019 0.000 1.055 142 V CA 2.298 64.613 62.300 0.024 0.000 1.038 142 V CB -1.384 30.429 31.823 -0.017 0.000 0.651 142 V HN 0.559 nan 8.190 nan 0.000 0.450 143 T N -0.473 114.006 114.554 -0.126 0.000 2.708 143 T HA -0.261 4.088 4.350 -0.002 0.000 0.266 143 T C 1.900 176.475 174.700 -0.209 0.000 1.037 143 T CA 1.662 63.566 62.100 -0.327 0.000 1.146 143 T CB -0.314 68.210 68.868 -0.573 0.000 0.865 143 T HN 0.541 nan 8.240 nan 0.000 0.435 144 Q N -0.254 119.479 119.800 -0.112 0.000 2.124 144 Q HA -0.098 4.241 4.340 -0.002 0.000 0.202 144 Q C 1.941 177.844 176.000 -0.162 0.000 0.977 144 Q CA 1.449 57.180 55.803 -0.119 0.000 0.850 144 Q CB -0.313 28.367 28.738 -0.096 0.000 0.901 144 Q HN 0.597 nan 8.270 nan 0.000 0.429 145 Y N -0.226 120.042 120.300 -0.055 0.000 2.457 145 Y HA -0.061 4.488 4.550 -0.001 0.000 0.292 145 Y C 2.212 178.087 175.900 -0.042 0.000 1.125 145 Y CA 0.720 58.800 58.100 -0.033 0.000 1.254 145 Y CB -0.087 38.358 38.460 -0.025 0.000 1.012 145 Y HN 0.135 nan 8.280 nan 0.000 0.555 146 A N 0.162 123.005 122.820 0.038 0.000 1.872 146 A HA -0.118 4.201 4.320 -0.002 0.000 0.214 146 A C 2.154 179.721 177.584 -0.027 0.000 1.187 146 A CA 1.500 53.537 52.037 -0.001 0.000 0.614 146 A CB -0.871 18.099 19.000 -0.049 0.000 0.826 146 A HN 0.414 nan 8.150 nan 0.000 0.442 147 I N -0.190 120.338 120.570 -0.069 0.000 2.226 147 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 147 I C 2.687 178.771 176.117 -0.054 0.000 1.100 147 I CA 1.132 62.396 61.300 -0.061 0.000 1.374 147 I CB -0.657 37.294 38.000 -0.082 0.000 1.057 147 I HN 0.402 nan 8.210 nan 0.000 0.413 148 G N 0.553 109.304 108.800 -0.082 0.000 2.418 148 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.217 148 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.217 148 G C 1.718 176.593 174.900 -0.042 0.000 1.158 148 G CA 0.821 45.868 45.100 -0.088 0.000 0.771 148 G HN 0.496 nan 8.290 nan 0.000 0.545 149 G N -0.207 108.588 108.800 -0.008 0.000 2.408 149 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.217 149 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.217 149 G C 1.816 176.719 174.900 0.005 0.000 1.150 149 G CA 0.829 45.940 45.100 0.019 0.000 0.776 149 G HN 0.398 nan 8.290 nan 0.000 0.542 150 Q N 0.010 119.809 119.800 -0.001 0.000 2.172 150 Q HA 0.009 4.348 4.340 -0.002 0.000 0.200 150 Q C 1.779 177.773 176.000 -0.010 0.000 0.964 150 Q CA 0.815 56.617 55.803 -0.002 0.000 0.855 150 Q CB 0.015 28.754 28.738 0.001 0.000 0.918 150 Q HN 0.308 nan 8.270 nan 0.000 0.444 151 K N -0.677 119.711 120.400 -0.019 0.000 2.358 151 K HA 0.170 4.489 4.320 -0.002 0.000 0.200 151 K C 0.534 177.113 176.600 -0.035 0.000 1.030 151 K CA 0.421 56.692 56.287 -0.025 0.000 1.097 151 K CB 0.941 33.425 32.500 -0.028 0.000 0.862 151 K HN 0.274 nan 8.250 nan 0.000 0.534 152 G N 2.228 111.008 108.800 -0.033 0.000 2.298 152 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.287 152 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.287 152 G C -0.251 174.610 174.900 -0.066 0.000 1.075 152 G CA 0.108 45.183 45.100 -0.042 0.000 0.960 152 G HN 0.193 nan 8.290 nan 0.000 0.502 153 L N -0.917 120.267 121.223 -0.065 0.000 2.333 153 L HA 0.697 5.036 4.340 -0.002 0.000 0.269 153 L C 0.826 177.653 176.870 -0.071 0.000 1.010 153 L CA -1.324 53.466 54.840 -0.083 0.000 0.818 153 L CB 1.725 43.756 42.059 -0.046 0.000 1.306 153 L HN 0.025 nan 8.230 nan 0.000 0.430 154 L N 1.697 122.890 121.223 -0.051 0.000 2.350 154 L HA 0.395 4.734 4.340 -0.002 0.000 0.275 154 L C -0.376 176.528 176.870 0.058 0.000 1.099 154 L CA -0.830 54.033 54.840 0.037 0.000 0.808 154 L CB 1.784 43.935 42.059 0.154 0.000 1.149 154 L HN 0.263 nan 8.230 nan 0.000 0.442 155 V N 4.471 124.325 119.914 -0.099 0.000 2.385 155 V HA 0.247 4.365 4.120 -0.002 0.000 0.269 155 V C 0.458 176.532 176.094 -0.032 0.000 1.043 155 V CA -0.243 61.953 62.300 -0.174 0.000 0.906 155 V CB 1.036 32.507 31.823 -0.587 0.000 0.995 155 V HN 0.463 nan 8.190 nan 0.000 0.467 156 I N 4.239 124.807 120.570 -0.003 0.000 2.474 156 I HA 0.442 4.611 4.170 -0.002 0.000 0.287 156 I C 1.050 177.144 176.117 -0.038 0.000 1.048 156 I CA 0.379 61.644 61.300 -0.057 0.000 1.383 156 I CB 1.141 39.052 38.000 -0.147 0.000 1.412 156 I HN 0.695 nan 8.210 nan 0.000 0.531 157 G N 2.167 110.939 108.800 -0.046 0.000 2.417 157 G HA2 0.444 4.403 3.960 -0.002 0.000 0.334 157 G HA3 0.444 4.403 3.960 -0.002 0.000 0.334 157 G C 0.362 175.233 174.900 -0.048 0.000 1.150 157 G CA -0.355 44.718 45.100 -0.046 0.000 0.923 157 G HN 0.651 nan 8.290 nan 0.000 0.485 158 T N -1.502 113.032 114.554 -0.033 0.000 3.176 158 T HA 0.155 4.504 4.350 -0.002 0.000 0.263 158 T C 0.316 175.050 174.700 0.056 0.000 1.021 158 T CA -0.238 61.873 62.100 0.017 0.000 0.905 158 T CB -0.023 68.874 68.868 0.049 0.000 1.057 158 T HN 0.424 nan 8.240 nan 0.000 0.558 159 D N 3.045 123.403 120.400 -0.070 0.000 2.455 159 D HA 0.115 4.754 4.640 -0.002 0.000 0.241 159 D C 0.497 176.773 176.300 -0.039 0.000 1.138 159 D CA 0.171 54.077 54.000 -0.156 0.000 0.877 159 D CB 0.442 41.052 40.800 -0.317 0.000 1.187 159 D HN 0.636 nan 8.370 nan 0.000 0.451 160 H N 0.915 119.979 119.070 -0.010 0.000 2.960 160 H HA 0.555 5.110 4.556 -0.002 0.000 0.303 160 H C 0.381 175.745 175.328 0.060 0.000 1.412 160 H CA -0.549 55.505 56.048 0.009 0.000 1.227 160 H CB 0.753 30.519 29.762 0.006 0.000 1.912 160 H HN 0.352 nan 8.280 nan 0.000 0.583 161 A N 0.544 123.476 122.820 0.187 0.000 1.908 161 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 161 A C 2.393 180.076 177.584 0.166 0.000 1.181 161 A CA 2.540 54.664 52.037 0.145 0.000 0.627 161 A CB -1.333 17.750 19.000 0.139 0.000 0.818 161 A HN 0.820 nan 8.150 nan 0.000 0.445 162 A N -0.549 122.464 122.820 0.322 0.000 1.978 162 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 162 A C 1.943 179.667 177.584 0.234 0.000 1.170 162 A CA 1.804 54.053 52.037 0.354 0.000 0.636 162 A CB -0.413 18.922 19.000 0.558 0.000 0.810 162 A HN 0.668 nan 8.150 nan 0.000 0.448 163 E N -0.877 119.283 120.200 -0.067 0.000 2.190 163 E HA 0.134 4.483 4.350 -0.002 0.000 0.191 163 E C 2.305 179.008 176.600 0.172 0.000 0.978 163 E CA 0.520 56.962 56.400 0.072 0.000 0.839 163 E CB -0.142 29.498 29.700 -0.099 0.000 0.787 163 E HN 0.585 nan 8.360 nan 0.000 0.473 164 A N 1.126 124.004 122.820 0.097 0.000 1.877 164 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 164 A C 2.395 180.111 177.584 0.220 0.000 1.186 164 A CA 1.125 53.274 52.037 0.188 0.000 0.620 164 A CB -0.839 18.228 19.000 0.111 0.000 0.822 164 A HN 0.197 nan 8.150 nan 0.000 0.443 165 V N 0.683 120.731 119.914 0.222 0.000 2.392 165 V HA -0.196 3.923 4.120 -0.002 0.000 0.249 165 V C 2.615 178.872 176.094 0.272 0.000 1.059 165 V CA 2.861 65.350 62.300 0.315 0.000 1.051 165 V CB -0.596 31.343 31.823 0.193 0.000 0.658 165 V HN 0.838 nan 8.190 nan 0.000 0.455 166 T N -3.117 111.520 114.554 0.138 0.000 3.086 166 T HA 0.290 4.639 4.350 -0.002 0.000 0.250 166 T C 1.352 176.066 174.700 0.023 0.000 1.074 166 T CA 0.660 62.787 62.100 0.045 0.000 0.988 166 T CB 0.235 69.070 68.868 -0.056 0.000 0.988 166 T HN 1.342 nan 8.240 nan 0.000 0.530 167 G N 1.599 110.424 108.800 0.042 0.000 2.323 167 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.292 167 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.292 167 G C -0.251 174.517 174.900 -0.220 0.000 1.040 167 G CA -0.098 44.904 45.100 -0.163 0.000 0.942 167 G HN 0.551 nan 8.290 nan 0.000 0.506 168 F N 1.926 121.811 119.950 -0.109 0.000 2.541 168 F HA 0.613 5.138 4.527 -0.003 0.000 0.351 168 F C 0.387 176.242 175.800 0.091 0.000 1.209 168 F CA -1.877 56.094 58.000 -0.050 0.000 1.277 168 F CB -0.764 38.264 39.000 0.048 0.000 1.632 168 F HN 0.377 nan 8.300 nan 0.000 0.619 169 F N -0.571 119.281 119.950 -0.164 0.000 2.807 169 F HA 0.504 5.030 4.527 -0.001 0.000 0.316 169 F C -1.212 174.471 175.800 -0.196 0.000 1.162 169 F CA -1.359 56.508 58.000 -0.222 0.000 0.910 169 F CB 0.492 39.402 39.000 -0.150 0.000 1.314 169 F HN -0.259 nan 8.300 nan 0.000 0.454 170 T N 1.717 116.298 114.554 0.046 0.000 2.767 170 T HA 0.252 4.601 4.350 -0.002 0.000 0.288 170 T C -0.403 174.316 174.700 0.032 0.000 0.963 170 T CA -0.647 61.414 62.100 -0.065 0.000 1.019 170 T CB 0.894 69.706 68.868 -0.093 0.000 0.923 170 T HN 0.761 nan 8.240 nan 0.000 0.468 171 K N 3.105 123.410 120.400 -0.158 0.000 2.472 171 K HA 0.031 4.350 4.320 -0.002 0.000 0.280 171 K C -0.172 176.250 176.600 -0.298 0.000 1.028 171 K CA 0.172 56.245 56.287 -0.356 0.000 1.045 171 K CB -0.303 31.824 32.500 -0.620 0.000 0.902 171 K HN 0.765 nan 8.250 nan 0.000 0.478 172 F N 0.860 120.853 119.950 0.072 0.000 3.034 172 F HA -0.318 4.207 4.527 -0.003 0.000 0.286 172 F C 0.959 176.752 175.800 -0.011 0.000 0.804 172 F CA 0.097 58.101 58.000 0.005 0.000 1.161 172 F CB -1.728 37.263 39.000 -0.015 0.000 1.317 172 F HN 0.807 nan 8.300 nan 0.000 0.453 173 G N 0.787 109.659 108.800 0.121 0.000 3.157 173 G HA2 0.112 4.071 3.960 -0.002 0.000 0.206 173 G HA3 0.112 4.071 3.960 -0.002 0.000 0.206 173 G C 0.912 175.850 174.900 0.063 0.000 1.903 173 G CA 0.461 45.597 45.100 0.059 0.000 0.771 173 G HN 0.282 nan 8.290 nan 0.000 0.750 174 D N 0.636 121.061 120.400 0.042 0.000 2.312 174 D HA 0.019 4.658 4.640 -0.002 0.000 0.211 174 D C 2.132 178.419 176.300 -0.021 0.000 0.964 174 D CA 1.064 55.078 54.000 0.023 0.000 0.877 174 D CB -0.574 40.231 40.800 0.008 0.000 0.924 174 D HN 0.393 nan 8.370 nan 0.000 0.515 175 G N 0.643 109.446 108.800 0.006 0.000 2.484 175 G HA2 0.035 3.994 3.960 -0.002 0.000 0.218 175 G HA3 0.035 3.994 3.960 -0.002 0.000 0.218 175 G C 0.989 175.819 174.900 -0.118 0.000 1.130 175 G CA 0.410 45.373 45.100 -0.230 0.000 0.784 175 G HN 0.456 nan 8.290 nan 0.000 0.543 176 G N -0.107 108.724 108.800 0.051 0.000 2.333 176 G HA2 0.664 4.623 3.960 -0.002 0.000 0.290 176 G HA3 0.664 4.623 3.960 -0.002 0.000 0.290 176 G C -0.400 174.603 174.900 0.171 0.000 1.150 176 G CA 0.616 45.790 45.100 0.123 0.000 0.895 176 G HN 0.725 nan 8.290 nan 0.000 0.444 177 A N 2.330 125.253 122.820 0.170 0.000 2.536 177 A HA 0.676 4.995 4.320 -0.002 0.000 0.293 177 A C 0.057 177.756 177.584 0.191 0.000 1.119 177 A CA -0.488 51.688 52.037 0.232 0.000 0.654 177 A CB 0.702 19.746 19.000 0.074 0.000 1.291 177 A HN 0.413 nan 8.150 nan 0.000 0.439 178 D N -0.963 119.521 120.400 0.140 0.000 2.323 178 D HA 0.240 4.878 4.640 -0.002 0.000 0.218 178 D C -0.349 175.898 176.300 -0.088 0.000 0.973 178 D CA 1.001 55.048 54.000 0.077 0.000 0.890 178 D CB 0.450 41.319 40.800 0.115 0.000 1.011 178 D HN 0.181 nan 8.370 nan 0.000 0.499 179 L N 0.949 122.116 121.223 -0.093 0.000 2.410 179 L HA 0.385 4.724 4.340 -0.002 0.000 0.270 179 L C -1.392 175.468 176.870 -0.016 0.000 0.983 179 L CA -0.458 54.303 54.840 -0.132 0.000 0.822 179 L CB 2.092 44.029 42.059 -0.203 0.000 1.285 179 L HN -0.175 nan 8.230 nan 0.000 0.409 180 L N 7.091 128.355 121.223 0.069 0.000 2.356 180 L HA 0.424 4.763 4.340 -0.002 0.000 0.264 180 L C -1.536 175.348 176.870 0.022 0.000 1.029 180 L CA -1.141 53.698 54.840 -0.001 0.000 0.897 180 L CB 1.353 43.363 42.059 -0.082 0.000 1.256 180 L HN 0.485 nan 8.230 nan 0.000 0.444 181 P HA -0.045 nan 4.420 nan 0.000 0.233 181 P C 0.952 178.233 177.300 -0.032 0.000 1.167 181 P CA 0.756 63.894 63.100 0.063 0.000 0.770 181 P CB 0.547 32.250 31.700 0.004 0.000 0.837 182 L N -1.016 120.187 121.223 -0.034 0.000 2.640 182 L HA 0.179 4.518 4.340 -0.002 0.000 0.230 182 L C 0.527 177.397 176.870 0.001 0.000 1.123 182 L CA -0.095 54.738 54.840 -0.013 0.000 0.900 182 L CB -0.786 41.291 42.059 0.029 0.000 1.146 182 L HN -0.216 nan 8.230 nan 0.000 0.484 183 T N 1.224 115.743 114.554 -0.058 0.000 2.849 183 T HA 0.177 4.526 4.350 -0.002 0.000 0.289 183 T C 1.308 175.998 174.700 -0.018 0.000 1.010 183 T CA 1.342 63.408 62.100 -0.056 0.000 1.161 183 T CB 0.738 69.507 68.868 -0.164 0.000 0.989 183 T HN 0.657 nan 8.240 nan 0.000 0.523 184 G N 2.608 111.442 108.800 0.056 0.000 2.268 184 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.240 184 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.240 184 G C 0.156 175.094 174.900 0.064 0.000 1.010 184 G CA -0.299 44.846 45.100 0.074 0.000 0.618 184 G HN 0.691 nan 8.290 nan 0.000 0.516 185 L N 2.669 123.929 121.223 0.061 0.000 2.380 185 L HA 0.478 4.817 4.340 -0.002 0.000 0.273 185 L C 1.600 178.519 176.870 0.081 0.000 1.138 185 L CA 0.091 54.953 54.840 0.036 0.000 0.832 185 L CB 0.911 42.960 42.059 -0.017 0.000 1.124 185 L HN 0.454 nan 8.230 nan 0.000 0.454 186 T N -0.967 113.617 114.554 0.050 0.000 2.788 186 T HA 0.141 4.490 4.350 -0.002 0.000 0.280 186 T C 0.945 175.646 174.700 0.002 0.000 0.984 186 T CA -0.701 61.451 62.100 0.087 0.000 0.972 186 T CB 1.501 70.408 68.868 0.066 0.000 1.039 186 T HN 0.509 nan 8.240 nan 0.000 0.530 187 K N 0.641 121.052 120.400 0.018 0.000 2.009 187 K HA -0.132 4.187 4.320 -0.002 0.000 0.210 187 K C 2.608 179.129 176.600 -0.132 0.000 1.049 187 K CA 1.921 58.118 56.287 -0.150 0.000 0.929 187 K CB -0.394 31.971 32.500 -0.225 0.000 0.714 187 K HN 0.776 nan 8.250 nan 0.000 0.440 188 R N 0.189 120.656 120.500 -0.055 0.000 2.152 188 R HA -0.120 4.219 4.340 -0.002 0.000 0.232 188 R C 2.048 178.296 176.300 -0.087 0.000 1.117 188 R CA 1.534 57.598 56.100 -0.060 0.000 0.981 188 R CB -0.474 29.814 30.300 -0.020 0.000 0.870 188 R HN 0.293 nan 8.270 nan 0.000 0.451 189 Q N 0.720 120.475 119.800 -0.075 0.000 2.079 189 Q HA -0.026 4.313 4.340 -0.002 0.000 0.200 189 Q C 2.371 178.303 176.000 -0.113 0.000 0.974 189 Q CA 1.388 57.143 55.803 -0.081 0.000 0.840 189 Q CB -0.174 28.532 28.738 -0.053 0.000 0.898 189 Q HN 0.639 nan 8.270 nan 0.000 0.430 190 G N 1.300 110.015 108.800 -0.142 0.000 2.442 190 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.219 190 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.219 190 G C 1.412 176.214 174.900 -0.163 0.000 1.141 190 G CA 0.499 45.498 45.100 -0.168 0.000 0.763 190 G HN 0.203 nan 8.290 nan 0.000 0.554 191 R N 0.409 120.801 120.500 -0.180 0.000 2.092 191 R HA 0.074 4.412 4.340 -0.002 0.000 0.231 191 R C 2.941 179.024 176.300 -0.362 0.000 1.119 191 R CA 0.974 56.920 56.100 -0.256 0.000 0.970 191 R CB -0.319 29.850 30.300 -0.218 0.000 0.864 191 R HN 0.347 nan 8.270 nan 0.000 0.440 192 A N 1.107 123.781 122.820 -0.243 0.000 2.067 192 A HA -0.047 4.272 4.320 -0.002 0.000 0.219 192 A C 2.050 179.534 177.584 -0.166 0.000 1.158 192 A CA 0.906 52.817 52.037 -0.210 0.000 0.661 192 A CB -0.258 18.661 19.000 -0.135 0.000 0.801 192 A HN 0.145 nan 8.150 nan 0.000 0.452 193 L N -1.143 119.997 121.223 -0.138 0.000 2.270 193 L HA 0.016 4.355 4.340 -0.002 0.000 0.210 193 L C 2.313 179.140 176.870 -0.070 0.000 1.104 193 L CA 0.545 55.335 54.840 -0.083 0.000 0.804 193 L CB -0.525 41.498 42.059 -0.059 0.000 0.937 193 L HN 0.363 nan 8.230 nan 0.000 0.450 194 L N -0.565 120.581 121.223 -0.129 0.000 2.109 194 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 194 L C 2.693 179.470 176.870 -0.154 0.000 1.086 194 L CA 1.101 55.870 54.840 -0.119 0.000 0.760 194 L CB -0.301 41.682 42.059 -0.127 0.000 0.910 194 L HN 0.330 nan 8.230 nan 0.000 0.437 195 Q N -0.422 119.200 119.800 -0.297 0.000 2.079 195 Q HA -0.248 4.091 4.340 -0.002 0.000 0.200 195 Q C 2.065 178.015 176.000 -0.083 0.000 0.974 195 Q CA 1.431 57.092 55.803 -0.236 0.000 0.840 195 Q CB 0.021 28.549 28.738 -0.350 0.000 0.898 195 Q HN 0.291 nan 8.270 nan 0.000 0.430 196 E N 0.976 121.132 120.200 -0.075 0.000 2.153 196 E HA -0.120 4.228 4.350 -0.002 0.000 0.194 196 E C 1.376 177.993 176.600 0.028 0.000 0.988 196 E CA 0.893 57.279 56.400 -0.023 0.000 0.811 196 E CB -0.062 29.620 29.700 -0.030 0.000 0.746 196 E HN 0.282 nan 8.360 nan 0.000 0.466 197 L N -0.866 120.397 121.223 0.068 0.000 2.612 197 L HA 0.258 4.597 4.340 -0.002 0.000 0.230 197 L C 1.220 178.242 176.870 0.253 0.000 1.140 197 L CA 0.301 55.244 54.840 0.171 0.000 0.896 197 L CB -0.091 42.139 42.059 0.285 0.000 1.065 197 L HN 0.349 nan 8.230 nan 0.000 0.447 198 G N 0.519 109.404 108.800 0.142 0.000 2.198 198 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.257 198 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.257 198 G C 0.371 175.343 174.900 0.120 0.000 1.042 198 G CA 0.091 45.275 45.100 0.140 0.000 0.791 198 G HN 0.508 nan 8.290 nan 0.000 0.502 199 A N -0.094 122.667 122.820 -0.098 0.000 2.425 199 A HA 0.494 4.813 4.320 -0.002 0.000 0.249 199 A C 0.733 178.214 177.584 -0.172 0.000 1.084 199 A CA 0.312 52.017 52.037 -0.553 0.000 0.781 199 A CB 0.391 18.814 19.000 -0.961 0.000 1.019 199 A HN 0.535 nan 8.150 nan 0.000 0.490 200 D N 1.499 121.772 120.400 -0.211 0.000 2.533 200 D HA -0.092 4.547 4.640 -0.002 0.000 0.236 200 D C 1.428 177.544 176.300 -0.306 0.000 1.137 200 D CA 0.780 54.690 54.000 -0.150 0.000 0.867 200 D CB 0.657 41.387 40.800 -0.116 0.000 1.170 200 D HN 0.757 nan 8.370 nan 0.000 0.474 201 E N 3.657 123.642 120.200 -0.358 0.000 2.209 201 E HA -0.296 4.053 4.350 -0.002 0.000 0.196 201 E C 1.635 177.740 176.600 -0.824 0.000 0.993 201 E CA 0.686 56.563 56.400 -0.872 0.000 0.819 201 E CB -0.033 29.413 29.700 -0.422 0.000 0.745 201 E HN 0.249 nan 8.360 nan 0.000 0.477 202 R N 1.370 121.618 120.500 -0.420 0.000 2.152 202 R HA -0.032 4.307 4.340 -0.002 0.000 0.232 202 R C 2.051 178.181 176.300 -0.283 0.000 1.117 202 R CA 1.243 57.172 56.100 -0.286 0.000 0.981 202 R CB -0.588 29.615 30.300 -0.162 0.000 0.870 202 R HN 0.392 nan 8.270 nan 0.000 0.451 203 L N -0.208 120.819 121.223 -0.326 0.000 2.217 203 L HA -0.071 4.268 4.340 -0.002 0.000 0.211 203 L C 1.441 178.223 176.870 -0.147 0.000 1.107 203 L CA 1.093 55.806 54.840 -0.212 0.000 0.783 203 L CB -0.326 41.599 42.059 -0.224 0.000 0.919 203 L HN 0.324 nan 8.230 nan 0.000 0.442 204 Y N -3.573 116.653 120.300 -0.124 0.000 2.445 204 Y HA 0.336 4.885 4.550 -0.002 0.000 0.247 204 Y C 1.609 177.461 175.900 -0.080 0.000 1.129 204 Y CA -0.318 57.715 58.100 -0.111 0.000 1.251 204 Y CB -0.498 37.886 38.460 -0.126 0.000 1.176 204 Y HN -0.101 nan 8.280 nan 0.000 0.522 205 L N 0.847 121.945 121.223 -0.208 0.000 2.585 205 L HA 0.181 4.520 4.340 -0.002 0.000 0.226 205 L C 1.030 177.866 176.870 -0.057 0.000 1.113 205 L CA -0.074 54.711 54.840 -0.092 0.000 0.876 205 L CB 0.060 42.021 42.059 -0.164 0.000 1.072 205 L HN 0.051 nan 8.230 nan 0.000 0.468 206 K N 1.742 122.102 120.400 -0.068 0.000 2.469 206 K HA -0.003 4.316 4.320 -0.002 0.000 0.274 206 K C 0.191 176.795 176.600 0.007 0.000 0.983 206 K CA -0.163 56.106 56.287 -0.030 0.000 0.974 206 K CB 0.691 33.172 32.500 -0.030 0.000 0.913 206 K HN -0.075 nan 8.250 nan 0.000 0.493 207 M N 6.107 125.724 119.600 0.028 0.000 2.194 207 M HA 0.190 4.668 4.480 -0.002 0.000 0.347 207 M C -2.154 174.198 176.300 0.086 0.000 1.439 207 M CA -1.628 53.710 55.300 0.064 0.000 1.131 207 M CB 0.709 33.348 32.600 0.066 0.000 1.733 207 M HN 0.400 nan 8.290 nan 0.000 0.467 208 P HA 0.048 nan 4.420 nan 0.000 0.261 208 P C -1.166 176.258 177.300 0.206 0.000 1.183 208 P CA 0.291 63.478 63.100 0.146 0.000 0.761 208 P CB 0.561 32.361 31.700 0.167 0.000 0.785 209 T N 1.376 116.032 114.554 0.170 0.000 3.012 209 T HA 0.536 4.884 4.350 -0.002 0.000 0.330 209 T C 0.496 175.267 174.700 0.117 0.000 1.321 209 T CA -0.138 62.062 62.100 0.166 0.000 1.067 209 T CB 0.924 69.865 68.868 0.121 0.000 1.235 209 T HN 0.133 nan 8.240 nan 0.000 0.479 210 A N 2.843 125.718 122.820 0.091 0.000 2.132 210 A HA 0.328 4.647 4.320 -0.002 0.000 0.213 210 A C 0.895 178.483 177.584 0.007 0.000 1.154 210 A CA 1.135 53.171 52.037 -0.002 0.000 0.753 210 A CB -0.666 18.257 19.000 -0.129 0.000 0.826 210 A HN 1.122 nan 8.150 nan 0.000 0.469 211 D N -0.950 119.475 120.400 0.041 0.000 2.886 211 D HA -0.165 4.474 4.640 -0.002 0.000 0.221 211 D C 0.364 176.670 176.300 0.009 0.000 1.227 211 D CA 0.842 54.866 54.000 0.040 0.000 0.746 211 D CB -1.272 39.558 40.800 0.051 0.000 0.935 211 D HN 0.466 nan 8.370 nan 0.000 0.399 212 L N 0.044 121.258 121.223 -0.016 0.000 2.609 212 L HA 0.222 4.560 4.340 -0.002 0.000 0.230 212 L C 1.209 178.034 176.870 -0.075 0.000 1.064 212 L CA -0.368 54.428 54.840 -0.074 0.000 0.873 212 L CB -0.014 41.968 42.059 -0.128 0.000 1.139 212 L HN 0.144 nan 8.230 nan 0.000 0.490 213 L N 1.208 122.424 121.223 -0.012 0.000 2.426 213 L HA 0.037 4.376 4.340 -0.002 0.000 0.271 213 L C 0.814 177.694 176.870 0.017 0.000 1.169 213 L CA -0.137 54.709 54.840 0.010 0.000 0.836 213 L CB 0.626 42.722 42.059 0.061 0.000 1.112 213 L HN 0.103 nan 8.230 nan 0.000 0.465 214 D N 0.582 120.991 120.400 0.015 0.000 2.289 214 D HA -0.074 4.565 4.640 -0.002 0.000 0.207 214 D C 1.287 177.622 176.300 0.058 0.000 0.966 214 D CA 0.952 54.982 54.000 0.049 0.000 0.868 214 D CB 0.516 41.348 40.800 0.053 0.000 0.943 214 D HN 0.492 nan 8.370 nan 0.000 0.514 215 E N 0.066 120.297 120.200 0.051 0.000 2.489 215 E HA 0.111 4.460 4.350 -0.002 0.000 0.204 215 E C 0.278 176.907 176.600 0.049 0.000 1.006 215 E CA 0.250 56.679 56.400 0.049 0.000 0.936 215 E CB 0.681 30.408 29.700 0.046 0.000 1.002 215 E HN 0.243 nan 8.360 nan 0.000 0.488 216 K N 1.301 121.733 120.400 0.054 0.000 3.320 216 K HA 0.211 4.530 4.320 -0.002 0.000 0.194 216 K C -2.627 174.008 176.600 0.059 0.000 1.085 216 K CA -1.224 55.096 56.287 0.055 0.000 0.901 216 K CB 1.548 34.084 32.500 0.060 0.000 0.765 216 K HN -0.047 nan 8.250 nan 0.000 0.480 217 P HA -0.105 nan 4.420 nan 0.000 0.266 217 P C 0.776 178.112 177.300 0.060 0.000 1.193 217 P CA 1.222 64.358 63.100 0.060 0.000 0.770 217 P CB 0.685 32.423 31.700 0.064 0.000 0.836 218 G N 1.115 109.953 108.800 0.063 0.000 2.179 218 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.257 218 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.257 218 G C 0.239 175.184 174.900 0.075 0.000 1.010 218 G CA 0.401 45.540 45.100 0.065 0.000 0.736 218 G HN 0.833 nan 8.290 nan 0.000 0.513 219 Q N 0.271 120.120 119.800 0.083 0.000 2.300 219 Q HA 0.508 4.847 4.340 -0.002 0.000 0.280 219 Q C 0.890 176.961 176.000 0.119 0.000 1.033 219 Q CA 0.160 56.018 55.803 0.093 0.000 0.903 219 Q CB 0.399 29.197 28.738 0.100 0.000 1.195 219 Q HN 1.080 nan 8.270 nan 0.000 0.386 220 A N 4.760 127.642 122.820 0.104 0.000 2.524 220 A HA -0.024 4.295 4.320 -0.002 0.000 0.250 220 A C 0.333 178.005 177.584 0.145 0.000 1.078 220 A CA -0.203 51.908 52.037 0.122 0.000 0.761 220 A CB 0.207 19.260 19.000 0.087 0.000 1.012 220 A HN 1.001 nan 8.150 nan 0.000 0.500 221 D N 1.629 122.164 120.400 0.225 0.000 2.126 221 D HA -0.197 4.442 4.640 -0.002 0.000 0.190 221 D C 1.750 178.030 176.300 -0.035 0.000 1.001 221 D CA 2.279 56.425 54.000 0.242 0.000 0.841 221 D CB -0.133 40.930 40.800 0.439 0.000 0.949 221 D HN 0.825 nan 8.370 nan 0.000 0.446 222 E N -0.235 119.936 120.200 -0.049 0.000 2.130 222 E HA -0.183 4.166 4.350 -0.002 0.000 0.196 222 E C 2.014 178.553 176.600 -0.101 0.000 0.998 222 E CA 1.461 57.772 56.400 -0.147 0.000 0.806 222 E CB -0.332 29.324 29.700 -0.074 0.000 0.738 222 E HN 0.273 nan 8.360 nan 0.000 0.459 223 T N 0.756 115.293 114.554 -0.029 0.000 2.881 223 T HA -0.169 4.180 4.350 -0.002 0.000 0.270 223 T C 1.803 176.483 174.700 -0.033 0.000 1.068 223 T CA 1.640 63.730 62.100 -0.018 0.000 1.131 223 T CB -0.075 68.805 68.868 0.020 0.000 0.871 223 T HN 0.158 nan 8.240 nan 0.000 0.479 224 E N 0.457 120.635 120.200 -0.037 0.000 2.216 224 E HA 0.161 4.510 4.350 -0.002 0.000 0.192 224 E C 1.929 178.433 176.600 -0.159 0.000 0.973 224 E CA 0.387 56.762 56.400 -0.042 0.000 0.851 224 E CB -0.275 29.474 29.700 0.082 0.000 0.804 224 E HN 0.396 nan 8.360 nan 0.000 0.477 225 L N -0.829 120.231 121.223 -0.271 0.000 2.095 225 L HA 0.148 4.487 4.340 -0.002 0.000 0.204 225 L C 1.788 178.524 176.870 -0.224 0.000 1.080 225 L CA 0.895 55.531 54.840 -0.340 0.000 0.759 225 L CB -0.278 41.491 42.059 -0.484 0.000 0.914 225 L HN 0.484 nan 8.230 nan 0.000 0.439 226 G N 0.451 109.145 108.800 -0.177 0.000 2.179 226 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.260 226 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.260 226 G C 0.172 174.987 174.900 -0.142 0.000 0.977 226 G CA 0.197 45.218 45.100 -0.131 0.000 0.641 226 G HN 0.306 nan 8.290 nan 0.000 0.533 227 I N 1.576 122.029 120.570 -0.195 0.000 2.498 227 I HA 0.458 4.627 4.170 -0.002 0.000 0.290 227 I C 0.795 176.767 176.117 -0.241 0.000 1.032 227 I CA -0.521 60.660 61.300 -0.199 0.000 1.073 227 I CB 2.152 40.012 38.000 -0.232 0.000 1.251 227 I HN 0.211 nan 8.210 nan 0.000 0.426 228 T N 0.613 115.068 114.554 -0.165 0.000 2.816 228 T HA 0.275 4.624 4.350 -0.002 0.000 0.282 228 T C 0.806 175.406 174.700 -0.167 0.000 0.993 228 T CA -0.054 61.959 62.100 -0.144 0.000 0.994 228 T CB 0.833 69.680 68.868 -0.035 0.000 1.025 228 T HN 0.446 nan 8.240 nan 0.000 0.529 229 Y N 0.121 120.426 120.300 0.009 0.000 2.439 229 Y HA -0.018 4.531 4.550 -0.002 0.000 0.292 229 Y C 2.216 178.134 175.900 0.031 0.000 1.130 229 Y CA 0.673 58.790 58.100 0.029 0.000 1.254 229 Y CB -0.106 38.382 38.460 0.046 0.000 1.000 229 Y HN 0.633 nan 8.280 nan 0.000 0.554 230 D N -0.013 120.476 120.400 0.149 0.000 2.097 230 D HA -0.189 4.450 4.640 -0.002 0.000 0.195 230 D C 1.880 178.226 176.300 0.077 0.000 0.989 230 D CA 1.394 55.452 54.000 0.097 0.000 0.827 230 D CB -0.411 40.427 40.800 0.064 0.000 0.966 230 D HN 0.452 nan 8.370 nan 0.000 0.456 231 Q N 0.218 120.046 119.800 0.047 0.000 1.965 231 Q HA -0.047 4.292 4.340 -0.002 0.000 0.200 231 Q C 2.610 178.654 176.000 0.073 0.000 0.981 231 Q CA 0.659 56.484 55.803 0.037 0.000 0.834 231 Q CB -0.291 28.439 28.738 -0.013 0.000 0.900 231 Q HN 0.248 nan 8.270 nan 0.000 0.426 232 L N 1.155 122.405 121.223 0.045 0.000 1.997 232 L HA -0.302 4.036 4.340 -0.002 0.000 0.216 232 L C 2.074 179.047 176.870 0.173 0.000 1.074 232 L CA 1.349 56.246 54.840 0.095 0.000 0.763 232 L CB -0.630 41.467 42.059 0.063 0.000 0.890 232 L HN 0.312 nan 8.230 nan 0.000 0.434 233 D N -0.291 120.209 120.400 0.167 0.000 2.104 233 D HA -0.190 4.449 4.640 -0.002 0.000 0.194 233 D C 1.808 178.166 176.300 0.096 0.000 0.994 233 D CA 1.270 55.350 54.000 0.134 0.000 0.830 233 D CB -0.333 40.535 40.800 0.113 0.000 0.959 233 D HN 0.317 nan 8.370 nan 0.000 0.452 234 D N -0.209 120.246 120.400 0.092 0.000 2.106 234 D HA -0.198 4.441 4.640 -0.002 0.000 0.191 234 D C 1.981 178.323 176.300 0.070 0.000 0.997 234 D CA 0.833 54.873 54.000 0.067 0.000 0.834 234 D CB -0.596 40.245 40.800 0.067 0.000 0.956 234 D HN 0.264 nan 8.370 nan 0.000 0.448 235 Y N 1.333 121.628 120.300 -0.008 0.000 2.053 235 Y HA -0.206 4.343 4.550 -0.001 0.000 0.277 235 Y C 2.392 178.276 175.900 -0.028 0.000 1.159 235 Y CA 1.504 59.591 58.100 -0.023 0.000 1.125 235 Y CB -0.594 37.848 38.460 -0.030 0.000 0.969 235 Y HN -0.062 nan 8.280 nan 0.000 0.492 236 L N 0.040 121.291 121.223 0.046 0.000 2.127 236 L HA -0.229 4.110 4.340 -0.002 0.000 0.211 236 L C 2.033 178.846 176.870 -0.095 0.000 1.089 236 L CA 1.718 56.533 54.840 -0.042 0.000 0.757 236 L CB -0.490 41.615 42.059 0.078 0.000 0.899 236 L HN 0.334 nan 8.230 nan 0.000 0.434 237 E N -0.579 119.587 120.200 -0.056 0.000 2.511 237 E HA -0.003 4.346 4.350 -0.002 0.000 0.196 237 E C 1.440 177.986 176.600 -0.092 0.000 1.066 237 E CA 0.493 56.860 56.400 -0.057 0.000 0.871 237 E CB 0.180 29.866 29.700 -0.022 0.000 0.863 237 E HN 0.584 nan 8.360 nan 0.000 0.520 238 G N 1.761 110.468 108.800 -0.155 0.000 2.194 238 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.236 238 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.236 238 G C 0.364 175.193 174.900 -0.119 0.000 0.987 238 G CA 0.091 45.091 45.100 -0.167 0.000 0.635 238 G HN 0.164 nan 8.290 nan 0.000 0.520 239 K N 0.476 120.830 120.400 -0.078 0.000 2.159 239 K HA 0.452 4.771 4.320 -0.002 0.000 0.242 239 K C 0.462 177.044 176.600 -0.029 0.000 1.043 239 K CA 0.686 56.950 56.287 -0.038 0.000 0.856 239 K CB 0.117 32.611 32.500 -0.010 0.000 1.072 239 K HN 0.155 nan 8.250 nan 0.000 0.514 240 T N 0.691 115.243 114.554 -0.003 0.000 2.902 240 T HA 0.461 4.810 4.350 -0.002 0.000 0.283 240 T C -0.446 174.279 174.700 0.042 0.000 1.009 240 T CA -0.885 61.225 62.100 0.017 0.000 1.051 240 T CB 1.249 70.122 68.868 0.008 0.000 0.999 240 T HN 0.435 nan 8.240 nan 0.000 0.474 241 V N -0.144 119.810 119.914 0.068 0.000 3.159 241 V HA 0.718 4.837 4.120 -0.002 0.000 0.308 241 V C -3.033 173.085 176.094 0.041 0.000 1.190 241 V CA -3.012 59.325 62.300 0.062 0.000 1.037 241 V CB 0.878 32.760 31.823 0.097 0.000 1.060 241 V HN 0.562 nan 8.190 nan 0.000 0.437 242 P HA 0.231 nan 4.420 nan 0.000 0.262 242 P C 0.982 178.284 177.300 0.004 0.000 1.182 242 P CA 0.786 63.890 63.100 0.006 0.000 0.761 242 P CB 0.912 32.609 31.700 -0.005 0.000 0.795 243 A N 3.582 126.406 122.820 0.006 0.000 2.009 243 A HA -0.298 4.021 4.320 -0.002 0.000 0.222 243 A C 2.085 179.660 177.584 -0.014 0.000 1.175 243 A CA 2.089 54.128 52.037 0.003 0.000 0.651 243 A CB -1.030 17.972 19.000 0.003 0.000 0.815 243 A HN 0.610 nan 8.150 nan 0.000 0.459 244 D N -0.328 120.060 120.400 -0.020 0.000 2.104 244 D HA -0.127 4.512 4.640 -0.002 0.000 0.194 244 D C 1.992 178.260 176.300 -0.053 0.000 0.994 244 D CA 1.825 55.806 54.000 -0.032 0.000 0.830 244 D CB -0.046 40.737 40.800 -0.029 0.000 0.959 244 D HN 0.247 nan 8.370 nan 0.000 0.452 245 V N 1.436 121.316 119.914 -0.056 0.000 2.283 245 V HA -0.173 3.946 4.120 -0.002 0.000 0.243 245 V C 2.741 178.743 176.094 -0.153 0.000 1.039 245 V CA 1.694 63.939 62.300 -0.092 0.000 1.016 245 V CB -0.997 30.786 31.823 -0.066 0.000 0.650 245 V HN 0.245 nan 8.190 nan 0.000 0.449 246 A N -0.105 122.645 122.820 -0.118 0.000 1.869 246 A HA -0.370 3.949 4.320 -0.002 0.000 0.218 246 A C 2.262 179.725 177.584 -0.202 0.000 1.203 246 A CA 2.566 54.492 52.037 -0.185 0.000 0.638 246 A CB -0.813 18.212 19.000 0.041 0.000 0.831 246 A HN 0.635 nan 8.150 nan 0.000 0.450 247 E N -0.496 119.648 120.200 -0.094 0.000 2.097 247 E HA -0.285 4.064 4.350 -0.002 0.000 0.196 247 E C 2.116 178.662 176.600 -0.090 0.000 1.000 247 E CA 1.807 58.167 56.400 -0.068 0.000 0.804 247 E CB -0.137 29.541 29.700 -0.037 0.000 0.740 247 E HN 0.652 nan 8.360 nan 0.000 0.454 248 K N 0.295 120.628 120.400 -0.111 0.000 2.057 248 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 248 K C 2.133 178.650 176.600 -0.139 0.000 1.050 248 K CA 1.403 57.624 56.287 -0.110 0.000 0.935 248 K CB -0.112 32.321 32.500 -0.112 0.000 0.715 248 K HN 0.168 nan 8.250 nan 0.000 0.439 249 I N 1.350 121.783 120.570 -0.229 0.000 2.286 249 I HA -0.247 3.922 4.170 -0.002 0.000 0.248 249 I C 1.942 177.949 176.117 -0.183 0.000 1.115 249 I CA 1.384 62.514 61.300 -0.284 0.000 1.392 249 I CB -0.184 37.461 38.000 -0.591 0.000 1.065 249 I HN 0.276 nan 8.210 nan 0.000 0.418 250 E N 0.574 120.666 120.200 -0.180 0.000 2.208 250 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 250 E C 2.029 178.674 176.600 0.075 0.000 0.988 250 E CA 0.773 57.161 56.400 -0.019 0.000 0.828 250 E CB -0.028 29.666 29.700 -0.010 0.000 0.763 250 E HN 0.420 nan 8.360 nan 0.000 0.478 251 K N 1.030 121.441 120.400 0.018 0.000 2.137 251 K HA -0.088 4.231 4.320 -0.002 0.000 0.202 251 K C 2.256 178.875 176.600 0.031 0.000 1.052 251 K CA 0.440 56.745 56.287 0.031 0.000 0.961 251 K CB 0.184 32.685 32.500 0.002 0.000 0.741 251 K HN -0.162 nan 8.250 nan 0.000 0.452 252 R N 0.136 120.640 120.500 0.006 0.000 2.096 252 R HA -0.177 4.162 4.340 -0.002 0.000 0.235 252 R C 1.982 178.296 176.300 0.023 0.000 1.127 252 R CA 1.621 57.716 56.100 -0.008 0.000 0.968 252 R CB -0.998 29.274 30.300 -0.047 0.000 0.861 252 R HN 0.343 nan 8.270 nan 0.000 0.440 253 Y N 0.803 121.077 120.300 -0.043 0.000 2.089 253 Y HA -0.199 4.350 4.550 -0.001 0.000 0.282 253 Y C 2.276 178.182 175.900 0.010 0.000 1.139 253 Y CA 2.713 60.803 58.100 -0.017 0.000 1.123 253 Y CB -0.806 37.654 38.460 -0.000 0.000 0.980 253 Y HN 0.305 nan 8.280 nan 0.000 0.493 254 T N -1.704 112.869 114.554 0.032 0.000 2.833 254 T HA -0.168 4.181 4.350 -0.002 0.000 0.269 254 T C 1.811 176.509 174.700 -0.002 0.000 1.054 254 T CA 1.563 63.658 62.100 -0.007 0.000 1.135 254 T CB -1.425 67.516 68.868 0.122 0.000 0.869 254 T HN 0.352 nan 8.240 nan 0.000 0.466 255 V N 0.641 120.563 119.914 0.014 0.000 3.217 255 V HA 0.180 4.299 4.120 -0.002 0.000 0.264 255 V C 2.060 178.210 176.094 0.093 0.000 1.135 255 V CA 1.029 63.368 62.300 0.065 0.000 1.142 255 V CB -0.815 31.038 31.823 0.050 0.000 0.754 255 V HN 0.645 nan 8.190 nan 0.000 0.484 256 S N -1.210 114.453 115.700 -0.062 0.000 2.568 256 S HA 0.216 4.685 4.470 -0.002 0.000 0.232 256 S C 1.365 175.724 174.600 -0.402 0.000 0.975 256 S CA 0.367 58.436 58.200 -0.220 0.000 0.949 256 S CB 0.441 63.475 63.200 -0.277 0.000 0.829 256 S HN 0.505 nan 8.310 nan 0.000 0.479 257 E N 3.449 123.488 120.200 -0.269 0.000 2.118 257 E HA -0.244 4.105 4.350 -0.002 0.000 0.195 257 E C 1.932 178.170 176.600 -0.605 0.000 0.992 257 E CA 1.862 58.020 56.400 -0.404 0.000 0.804 257 E CB -0.553 29.045 29.700 -0.171 0.000 0.741 257 E HN 0.877 nan 8.360 nan 0.000 0.458 258 H N -0.199 118.644 119.070 -0.378 0.000 2.489 258 H HA -0.011 4.545 4.556 -0.001 0.000 0.293 258 H C 1.369 176.510 175.328 -0.311 0.000 1.066 258 H CA 1.341 57.197 56.048 -0.320 0.000 1.305 258 H CB -0.095 29.705 29.762 0.063 0.000 1.386 258 H HN 0.141 nan 8.280 nan 0.000 0.551 259 K N 0.629 120.458 120.400 -0.951 0.000 2.365 259 K HA 0.093 4.412 4.320 -0.002 0.000 0.197 259 K C 1.626 178.104 176.600 -0.204 0.000 1.042 259 K CA 0.218 56.134 56.287 -0.618 0.000 0.987 259 K CB 0.367 32.391 32.500 -0.793 0.000 0.779 259 K HN 0.278 nan 8.250 nan 0.000 0.484 260 R N 0.407 120.733 120.500 -0.290 0.000 2.427 260 R HA 0.135 4.474 4.340 -0.002 0.000 0.262 260 R C -0.019 176.129 176.300 -0.252 0.000 0.943 260 R CA 0.090 56.082 56.100 -0.180 0.000 1.081 260 R CB 0.559 30.760 30.300 -0.166 0.000 1.166 260 R HN 0.057 nan 8.270 nan 0.000 0.534 261 Q N 0.540 120.141 119.800 -0.333 0.000 2.451 261 Q HA 0.294 4.633 4.340 -0.002 0.000 0.281 261 Q C -0.085 175.887 176.000 -0.045 0.000 1.099 261 Q CA -0.795 54.828 55.803 -0.300 0.000 0.806 261 Q CB 2.386 30.653 28.738 -0.786 0.000 1.419 261 Q HN -0.005 nan 8.270 nan 0.000 0.427 262 V N -1.525 118.439 119.914 0.083 0.000 3.133 262 V HA 0.385 4.503 4.120 -0.002 0.000 0.305 262 V C -2.198 174.065 176.094 0.282 0.000 1.084 262 V CA -1.695 60.714 62.300 0.183 0.000 1.089 262 V CB -0.653 31.273 31.823 0.173 0.000 1.073 262 V HN 0.567 nan 8.190 nan 0.000 0.477 263 P HA 0.141 nan 4.420 nan 0.000 0.263 263 P C -0.225 177.297 177.300 0.369 0.000 1.168 263 P CA 0.854 64.153 63.100 0.332 0.000 0.759 263 P CB -0.003 31.846 31.700 0.248 0.000 0.782 264 A N 2.924 125.979 122.820 0.392 0.000 2.401 264 A HA 0.517 4.836 4.320 -0.002 0.000 0.259 264 A C 0.573 178.232 177.584 0.125 0.000 1.103 264 A CA 0.161 52.379 52.037 0.302 0.000 0.789 264 A CB -0.036 18.959 19.000 -0.007 0.000 1.035 264 A HN 0.572 nan 8.150 nan 0.000 0.491 265 S N 2.050 117.880 115.700 0.216 0.000 2.709 265 S HA 0.472 4.941 4.470 -0.002 0.000 0.302 265 S C 0.870 175.621 174.600 0.251 0.000 1.127 265 S CA -0.088 58.232 58.200 0.199 0.000 0.905 265 S CB 1.071 64.464 63.200 0.322 0.000 1.151 265 S HN 1.142 nan 8.310 nan 0.000 0.510 266 M N -0.311 119.352 119.600 0.105 0.000 2.632 266 M HA 0.180 4.659 4.480 -0.002 0.000 0.256 266 M C -0.139 176.062 176.300 -0.165 0.000 1.080 266 M CA 1.409 56.714 55.300 0.009 0.000 1.084 266 M CB -0.912 31.550 32.600 -0.230 0.000 1.439 266 M HN 0.571 nan 8.290 nan 0.000 0.509 267 F N 0.747 120.794 119.950 0.161 0.000 2.749 267 F HA 0.256 4.782 4.527 -0.002 0.000 0.300 267 F C 0.368 176.215 175.800 0.078 0.000 1.103 267 F CA -0.476 57.582 58.000 0.096 0.000 1.342 267 F CB -0.073 38.979 39.000 0.086 0.000 1.098 267 F HN 0.124 nan 8.300 nan 0.000 0.586 268 D N 0.334 120.889 120.400 0.258 0.000 2.283 268 D HA 0.100 4.739 4.640 -0.002 0.000 0.248 268 D C 0.277 176.428 176.300 -0.249 0.000 1.072 268 D CA 0.047 54.128 54.000 0.135 0.000 0.929 268 D CB 1.549 42.506 40.800 0.261 0.000 1.182 268 D HN 0.024 nan 8.370 nan 0.000 0.433 269 D N 0.058 120.328 120.400 -0.216 0.000 2.394 269 D HA -0.033 4.605 4.640 -0.002 0.000 0.226 269 D C 2.075 178.143 176.300 -0.387 0.000 0.990 269 D CA 0.034 53.816 54.000 -0.363 0.000 0.902 269 D CB -0.115 40.609 40.800 -0.127 0.000 1.038 269 D HN 0.611 nan 8.370 nan 0.000 0.499 270 W N 1.814 123.069 121.300 -0.074 0.000 2.313 270 W HA -0.195 4.463 4.660 -0.003 0.000 0.293 270 W C 1.380 177.927 176.519 0.047 0.000 1.216 270 W CA 0.912 58.262 57.345 0.009 0.000 1.223 270 W CB -1.410 28.103 29.460 0.087 0.000 1.138 270 W HN 0.243 nan 8.180 nan 0.000 0.535 271 W N 1.702 122.505 121.300 -0.829 0.000 2.737 271 W HA 0.181 4.841 4.660 0.000 0.000 0.262 271 W C 1.616 177.961 176.519 -0.289 0.000 1.282 271 W CA 0.555 57.486 57.345 -0.690 0.000 1.386 271 W CB -1.000 27.731 29.460 -1.214 0.000 1.099 271 W HN -0.080 nan 8.180 nan 0.000 0.621 272 K N 1.236 121.034 120.400 -1.002 0.000 2.044 272 K HA -0.020 4.299 4.320 -0.002 0.000 0.204 272 K C 2.256 178.664 176.600 -0.321 0.000 1.049 272 K CA 1.380 57.167 56.287 -0.834 0.000 0.945 272 K CB -0.397 31.507 32.500 -0.994 0.000 0.724 272 K HN 0.095 nan 8.250 nan 0.000 0.440 273 L N 1.288 122.373 121.223 -0.229 0.000 2.131 273 L HA -0.066 4.273 4.340 -0.002 0.000 0.210 273 L C 1.082 177.950 176.870 -0.002 0.000 1.092 273 L CA 0.066 54.858 54.840 -0.080 0.000 0.759 273 L CB -0.523 41.523 42.059 -0.023 0.000 0.903 273 L HN 0.076 nan 8.230 nan 0.000 0.435 274 A N 0.034 122.881 122.820 0.045 0.000 2.520 274 A HA 0.356 4.675 4.320 -0.002 0.000 0.245 274 A C 1.431 179.069 177.584 0.089 0.000 1.072 274 A CA 0.513 52.618 52.037 0.114 0.000 0.761 274 A CB 0.456 19.587 19.000 0.219 0.000 1.004 274 A HN 0.324 nan 8.150 nan 0.000 0.499 275 A N 2.619 125.488 122.820 0.081 0.000 1.877 275 A HA 0.355 4.674 4.320 -0.002 0.000 0.216 275 A C 1.342 178.969 177.584 0.072 0.000 1.186 275 A CA 2.212 54.287 52.037 0.063 0.000 0.620 275 A CB -0.406 18.627 19.000 0.056 0.000 0.822 275 A HN 2.254 nan 8.150 nan 0.000 0.443 276 A N -2.735 120.140 122.820 0.091 0.000 2.534 276 A HA 0.769 5.088 4.320 -0.002 0.000 0.300 276 A C -1.539 176.121 177.584 0.127 0.000 1.223 276 A CA -0.499 51.593 52.037 0.091 0.000 0.666 276 A CB 0.678 19.715 19.000 0.062 0.000 1.316 276 A HN 0.560 nan 8.150 nan 0.000 0.468 277 L N 0.079 121.371 121.223 0.115 0.000 2.666 277 L HA 0.409 4.748 4.340 -0.002 0.000 0.259 277 L C -1.102 175.829 176.870 0.102 0.000 0.919 277 L CA -0.426 54.502 54.840 0.146 0.000 0.927 277 L CB 2.324 44.513 42.059 0.216 0.000 1.423 277 L HN 0.998 nan 8.230 nan 0.000 0.426 278 E N 1.879 122.129 120.200 0.083 0.000 2.210 278 E HA 0.565 4.914 4.350 -0.002 0.000 0.266 278 E C -1.318 175.304 176.600 0.036 0.000 0.883 278 E CA -0.841 55.600 56.400 0.069 0.000 0.761 278 E CB 2.134 31.860 29.700 0.043 0.000 1.156 278 E HN 0.535 nan 8.360 nan 0.000 0.412 279 H N 0.000 118.989 119.070 -0.136 0.000 2.539 279 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 279 H CA 0.000 55.981 56.048 -0.112 0.000 1.023 279 H CB 0.000 29.660 29.762 -0.169 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496