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 1ibu_1_F DATA FIRST_RESID 83 DATA SEQUENCE FTGVQGRVIG YDILRSPEVD KAKPLFTETQ WDGSELPIYD AKPLQDALVE DATA SEQUENCE YFGTEQDRRH YPAPGSFIVC ANKGVTAERP KNDADMKPGQ GYGVWSAIAI DATA SEQUENCE SFAKDPTKDS SMFVEDAGVW ETPNEDELLE YLEGRRKAMA KSIAECGQDA DATA SEQUENCE HASFESSWIG FAYTMMEPGQ IGNAITVAPY VSLPIDSIPG GSILTPDKDM DATA SEQUENCE EIMENLTMPE WLEKMGYKSL SANNALKY 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.940 175.800 0.233 0.000 0.967 83 F CA 0.000 58.115 58.000 0.192 0.000 1.383 83 F CB 0.000 39.066 39.000 0.110 0.000 1.145 84 T N 0.652 115.397 114.554 0.317 0.000 2.949 84 T HA 0.611 4.960 4.350 -0.001 0.000 0.300 84 T C -0.055 174.753 174.700 0.180 0.000 0.988 84 T CA -0.417 61.829 62.100 0.244 0.000 0.993 84 T CB 1.516 70.426 68.868 0.071 0.000 0.984 84 T HN 0.923 nan 8.240 nan 0.000 0.442 85 G N 1.013 109.902 108.800 0.150 0.000 3.099 85 G HA2 0.480 4.440 3.960 -0.001 0.000 0.151 85 G HA3 0.480 4.440 3.960 -0.001 0.000 0.151 85 G C 1.514 176.455 174.900 0.068 0.000 1.265 85 G CA 0.033 45.186 45.100 0.089 0.000 0.981 85 G HN 0.661 nan 8.290 nan 0.000 0.601 86 V N -1.628 118.307 119.914 0.036 0.000 2.469 86 V HA -0.137 3.982 4.120 -0.001 0.000 0.251 86 V C 2.088 178.202 176.094 0.033 0.000 1.064 86 V CA 2.303 64.619 62.300 0.025 0.000 1.066 86 V CB -1.039 30.788 31.823 0.006 0.000 0.667 86 V HN 0.536 nan 8.190 nan 0.000 0.461 87 Q N 1.358 121.183 119.800 0.042 0.000 2.373 87 Q HA 0.360 4.700 4.340 -0.001 0.000 0.206 87 Q C 0.979 177.025 176.000 0.076 0.000 0.942 87 Q CA 0.411 56.243 55.803 0.049 0.000 0.953 87 Q CB 0.174 28.939 28.738 0.046 0.000 1.022 87 Q HN 0.804 nan 8.270 nan 0.000 0.502 88 G N 0.423 109.276 108.800 0.088 0.000 2.434 88 G HA2 0.691 4.651 3.960 -0.001 0.000 0.330 88 G HA3 0.691 4.651 3.960 -0.001 0.000 0.330 88 G C -0.786 174.164 174.900 0.083 0.000 1.155 88 G CA -0.552 44.617 45.100 0.115 0.000 0.917 88 G HN 0.080 nan 8.290 nan 0.000 0.493 89 R N 0.008 120.560 120.500 0.086 0.000 2.522 89 R HA 0.364 4.704 4.340 -0.001 0.000 0.273 89 R C -1.550 174.785 176.300 0.058 0.000 1.133 89 R CA -0.628 55.500 56.100 0.047 0.000 0.969 89 R CB 2.650 32.950 30.300 -0.001 0.000 1.235 89 R HN 0.386 nan 8.270 nan 0.000 0.433 90 V N 5.239 125.199 119.914 0.076 0.000 2.370 90 V HA 0.350 4.470 4.120 -0.001 0.000 0.279 90 V C 0.580 176.670 176.094 -0.006 0.000 1.029 90 V CA -0.650 61.702 62.300 0.087 0.000 0.870 90 V CB 1.429 33.390 31.823 0.230 0.000 0.984 90 V HN 0.618 nan 8.190 nan 0.000 0.451 91 I N 5.345 125.878 120.570 -0.063 0.000 2.664 91 I HA 0.324 4.493 4.170 -0.001 0.000 0.284 91 I C 1.423 177.469 176.117 -0.117 0.000 1.154 91 I CA 1.462 62.665 61.300 -0.162 0.000 1.402 91 I CB -0.056 37.817 38.000 -0.212 0.000 1.395 91 I HN 0.948 nan 8.210 nan 0.000 0.545 92 G N 5.186 113.903 108.800 -0.139 0.000 2.491 92 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.203 92 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.203 92 G C 0.526 175.364 174.900 -0.102 0.000 1.052 92 G CA 0.365 45.405 45.100 -0.101 0.000 0.675 92 G HN 0.558 nan 8.290 nan 0.000 0.504 93 Y N 1.781 121.925 120.300 -0.260 0.000 2.353 93 Y HA 0.334 4.884 4.550 -0.001 0.000 0.294 93 Y C 2.270 177.945 175.900 -0.375 0.000 1.135 93 Y CA 2.246 60.103 58.100 -0.404 0.000 1.176 93 Y CB 0.407 38.510 38.460 -0.595 0.000 1.124 93 Y HN 0.297 nan 8.280 nan 0.000 0.537 94 D N 0.375 120.637 120.400 -0.230 0.000 2.338 94 D HA 0.118 4.757 4.640 -0.001 0.000 0.224 94 D C 0.169 176.338 176.300 -0.219 0.000 0.967 94 D CA 1.251 55.096 54.000 -0.258 0.000 0.896 94 D CB 0.364 41.091 40.800 -0.122 0.000 1.028 94 D HN 0.409 nan 8.370 nan 0.000 0.493 95 I N -2.918 117.536 120.570 -0.194 0.000 2.910 95 I HA 0.394 4.563 4.170 -0.001 0.000 0.310 95 I C -0.666 175.298 176.117 -0.255 0.000 1.043 95 I CA -1.358 59.809 61.300 -0.222 0.000 1.053 95 I CB 1.707 39.562 38.000 -0.241 0.000 1.242 95 I HN -0.253 nan 8.210 nan 0.000 0.452 96 L N 1.472 122.529 121.223 -0.276 0.000 3.739 96 L HA -0.198 4.142 4.340 -0.001 0.000 0.442 96 L C 0.640 177.418 176.870 -0.154 0.000 1.241 96 L CA 1.105 55.789 54.840 -0.260 0.000 0.819 96 L CB -1.501 40.276 42.059 -0.470 0.000 1.679 96 L HN 0.777 nan 8.230 nan 0.000 0.889 97 R N 0.448 120.864 120.500 -0.140 0.000 2.449 97 R HA 0.304 4.643 4.340 -0.001 0.000 0.296 97 R C 0.700 176.964 176.300 -0.059 0.000 1.047 97 R CA 0.699 56.722 56.100 -0.129 0.000 1.018 97 R CB 0.691 30.882 30.300 -0.182 0.000 0.962 97 R HN 0.408 nan 8.270 nan 0.000 0.428 98 S N 5.129 120.806 115.700 -0.039 0.000 2.545 98 S HA 0.234 4.703 4.470 -0.001 0.000 0.275 98 S C -1.694 172.907 174.600 0.002 0.000 1.299 98 S CA -1.472 56.733 58.200 0.009 0.000 1.048 98 S CB 1.504 64.725 63.200 0.035 0.000 0.938 98 S HN 0.546 nan 8.310 nan 0.000 0.496 99 P HA -0.128 nan 4.420 nan 0.000 0.216 99 P C 1.172 178.493 177.300 0.035 0.000 1.157 99 P CA 1.272 64.382 63.100 0.016 0.000 0.880 99 P CB 0.015 31.731 31.700 0.026 0.000 0.791 100 E N -0.546 119.689 120.200 0.059 0.000 2.164 100 E HA -0.194 4.155 4.350 -0.001 0.000 0.206 100 E C 1.987 178.666 176.600 0.132 0.000 1.032 100 E CA 1.205 57.663 56.400 0.095 0.000 0.832 100 E CB -1.608 28.160 29.700 0.113 0.000 0.742 100 E HN 0.047 nan 8.360 nan 0.000 0.460 101 V N 1.058 121.042 119.914 0.116 0.000 2.282 101 V HA -0.315 3.804 4.120 -0.001 0.000 0.249 101 V C 1.420 177.615 176.094 0.169 0.000 1.057 101 V CA 2.491 64.893 62.300 0.170 0.000 1.032 101 V CB -0.623 31.192 31.823 -0.013 0.000 0.645 101 V HN 0.286 nan 8.190 nan 0.000 0.447 102 D N -1.092 119.354 120.400 0.076 0.000 2.289 102 D HA -0.040 4.600 4.640 -0.001 0.000 0.207 102 D C 2.120 178.480 176.300 0.100 0.000 0.966 102 D CA 0.301 54.347 54.000 0.077 0.000 0.868 102 D CB -0.150 40.663 40.800 0.021 0.000 0.943 102 D HN 0.323 nan 8.370 nan 0.000 0.514 103 K N 0.856 121.312 120.400 0.093 0.000 2.152 103 K HA -0.001 4.319 4.320 -0.001 0.000 0.206 103 K C 1.149 177.821 176.600 0.121 0.000 1.048 103 K CA 0.431 56.773 56.287 0.091 0.000 0.933 103 K CB -0.116 32.432 32.500 0.079 0.000 0.721 103 K HN 0.148 nan 8.250 nan 0.000 0.447 104 A N 1.855 124.777 122.820 0.170 0.000 2.433 104 A HA 0.109 4.429 4.320 -0.001 0.000 0.250 104 A C -0.002 177.728 177.584 0.243 0.000 1.113 104 A CA 0.511 52.677 52.037 0.215 0.000 0.794 104 A CB 0.189 19.363 19.000 0.289 0.000 1.067 104 A HN 0.151 nan 8.150 nan 0.000 0.510 105 K N -0.368 120.167 120.400 0.226 0.000 2.572 105 K HA 0.455 4.775 4.320 -0.001 0.000 0.263 105 K C -2.879 173.609 176.600 -0.187 0.000 0.932 105 K CA -1.361 54.974 56.287 0.079 0.000 0.838 105 K CB 1.875 34.396 32.500 0.035 0.000 1.366 105 K HN 0.521 nan 8.250 nan 0.000 0.425 106 P HA 0.035 nan 4.420 nan 0.000 0.271 106 P C 0.128 177.181 177.300 -0.412 0.000 1.238 106 P CA -0.117 62.466 63.100 -0.861 0.000 0.794 106 P CB 0.709 31.912 31.700 -0.828 0.000 0.959 107 L N -0.793 120.190 121.223 -0.401 0.000 2.253 107 L HA 0.137 4.477 4.340 -0.001 0.000 0.205 107 L C 0.998 177.928 176.870 0.099 0.000 1.078 107 L CA 0.958 55.749 54.840 -0.081 0.000 0.805 107 L CB -0.293 41.782 42.059 0.027 0.000 0.963 107 L HN 0.482 nan 8.230 nan 0.000 0.459 108 F N -2.470 117.343 119.950 -0.228 0.000 3.397 108 F HA 0.558 5.085 4.527 -0.001 0.000 0.327 108 F C -0.689 175.000 175.800 -0.185 0.000 1.143 108 F CA -1.053 56.844 58.000 -0.171 0.000 0.864 108 F CB 0.870 39.800 39.000 -0.117 0.000 1.530 108 F HN -0.221 nan 8.300 nan 0.000 0.498 109 T N -2.124 112.482 114.554 0.087 0.000 2.901 109 T HA 0.766 5.115 4.350 -0.001 0.000 0.293 109 T C -1.547 173.226 174.700 0.122 0.000 1.084 109 T CA -0.654 61.421 62.100 -0.042 0.000 1.008 109 T CB 2.645 71.495 68.868 -0.031 0.000 1.170 109 T HN 0.801 nan 8.240 nan 0.000 0.509 110 E N 0.885 121.110 120.200 0.041 0.000 2.304 110 E HA 0.321 4.670 4.350 -0.001 0.000 0.277 110 E C -0.876 175.737 176.600 0.021 0.000 0.898 110 E CA -0.783 55.662 56.400 0.076 0.000 0.764 110 E CB 2.351 32.116 29.700 0.108 0.000 1.216 110 E HN 0.790 nan 8.360 nan 0.000 0.419 111 T N 2.888 117.454 114.554 0.020 0.000 2.934 111 T HA 0.006 4.356 4.350 -0.001 0.000 0.306 111 T C 0.257 174.942 174.700 -0.025 0.000 1.042 111 T CA 0.473 62.568 62.100 -0.008 0.000 1.145 111 T CB 0.432 69.302 68.868 0.004 0.000 0.982 111 T HN 0.300 nan 8.240 nan 0.000 0.544 112 Q N 1.202 120.946 119.800 -0.093 0.000 2.240 112 Q HA 0.295 4.634 4.340 -0.001 0.000 0.260 112 Q C 1.437 177.292 176.000 -0.242 0.000 1.018 112 Q CA -1.061 54.644 55.803 -0.163 0.000 0.898 112 Q CB 1.053 29.605 28.738 -0.311 0.000 1.301 112 Q HN 0.908 nan 8.270 nan 0.000 0.469 113 W N 1.332 122.660 121.300 0.047 0.000 2.364 113 W HA -0.190 4.469 4.660 -0.001 0.000 0.281 113 W C 0.756 177.287 176.519 0.020 0.000 1.219 113 W CA 1.705 59.065 57.345 0.024 0.000 1.220 113 W CB -0.531 28.933 29.460 0.006 0.000 1.127 113 W HN 0.820 nan 8.180 nan 0.000 0.556 114 D N 0.472 120.048 120.400 -1.373 0.000 2.097 114 D HA -0.023 4.617 4.640 -0.001 0.000 0.197 114 D C 2.073 178.151 176.300 -0.370 0.000 0.984 114 D CA 2.457 55.852 54.000 -1.008 0.000 0.826 114 D CB -0.736 39.313 40.800 -1.252 0.000 0.973 114 D HN 0.288 nan 8.370 nan 0.000 0.460 115 G N 0.047 108.651 108.800 -0.326 0.000 2.551 115 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.186 115 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.186 115 G C 0.257 175.079 174.900 -0.130 0.000 1.002 115 G CA 0.324 45.331 45.100 -0.155 0.000 0.723 115 G HN 0.702 nan 8.290 nan 0.000 0.481 116 S N 1.133 116.737 115.700 -0.160 0.000 2.548 116 S HA 0.554 5.023 4.470 -0.001 0.000 0.277 116 S C -0.064 174.497 174.600 -0.066 0.000 1.315 116 S CA -0.368 57.776 58.200 -0.093 0.000 1.050 116 S CB 1.932 65.082 63.200 -0.083 0.000 0.918 116 S HN 0.147 nan 8.310 nan 0.000 0.497 117 E N 1.824 122.002 120.200 -0.036 0.000 2.161 117 E HA 0.116 4.466 4.350 -0.001 0.000 0.263 117 E C -0.445 176.144 176.600 -0.019 0.000 1.185 117 E CA -0.293 56.093 56.400 -0.024 0.000 0.938 117 E CB 0.345 30.036 29.700 -0.016 0.000 1.023 117 E HN 0.627 nan 8.360 nan 0.000 0.433 118 L N 6.871 128.080 121.223 -0.023 0.000 2.283 118 L HA 0.321 4.661 4.340 -0.001 0.000 0.287 118 L C -2.354 174.465 176.870 -0.085 0.000 1.073 118 L CA -1.796 53.035 54.840 -0.014 0.000 0.822 118 L CB 0.566 42.627 42.059 0.004 0.000 1.186 118 L HN 0.130 nan 8.230 nan 0.000 0.436 119 P HA 0.166 nan 4.420 nan 0.000 0.271 119 P C -1.019 176.072 177.300 -0.348 0.000 1.216 119 P CA -0.122 62.829 63.100 -0.249 0.000 0.776 119 P CB 1.154 32.772 31.700 -0.137 0.000 0.881 120 I N 3.542 123.695 120.570 -0.695 0.000 2.433 120 I HA 0.380 4.550 4.170 -0.001 0.000 0.292 120 I C -0.052 175.592 176.117 -0.790 0.000 1.001 120 I CA -0.958 59.945 61.300 -0.661 0.000 1.119 120 I CB 0.884 38.346 38.000 -0.896 0.000 1.289 120 I HN 0.329 nan 8.210 nan 0.000 0.438 121 Y N 1.815 121.637 120.300 -0.796 0.000 2.570 121 Y HA 0.372 4.922 4.550 -0.001 0.000 0.345 121 Y C 0.168 175.730 175.900 -0.564 0.000 1.014 121 Y CA -1.407 56.217 58.100 -0.792 0.000 1.063 121 Y CB 0.959 38.591 38.460 -1.380 0.000 1.272 121 Y HN 0.512 nan 8.280 nan 0.000 0.477 122 D N 0.420 120.719 120.400 -0.167 0.000 2.382 122 D HA 0.398 5.038 4.640 -0.001 0.000 0.245 122 D C 0.250 176.570 176.300 0.033 0.000 1.120 122 D CA 0.135 54.092 54.000 -0.071 0.000 0.890 122 D CB 1.207 42.007 40.800 -0.001 0.000 1.201 122 D HN 0.678 nan 8.370 nan 0.000 0.433 123 A N 3.483 126.321 122.820 0.030 0.000 2.359 123 A HA 0.061 4.380 4.320 -0.001 0.000 0.240 123 A C 1.747 179.405 177.584 0.122 0.000 1.306 123 A CA -0.098 52.031 52.037 0.154 0.000 0.898 123 A CB -0.304 18.710 19.000 0.023 0.000 0.956 123 A HN 0.498 nan 8.150 nan 0.000 0.497 124 K N 1.444 121.927 120.400 0.138 0.000 2.044 124 K HA -0.108 4.211 4.320 -0.001 0.000 0.210 124 K C -1.020 175.691 176.600 0.184 0.000 1.049 124 K CA 2.151 58.542 56.287 0.173 0.000 0.927 124 K CB -1.131 31.471 32.500 0.171 0.000 0.713 124 K HN 0.374 nan 8.250 nan 0.000 0.443 125 P HA -0.155 nan 4.420 nan 0.000 0.214 125 P C 1.151 178.513 177.300 0.103 0.000 1.163 125 P CA 0.996 64.189 63.100 0.154 0.000 0.883 125 P CB 0.017 31.823 31.700 0.177 0.000 0.788 126 L N -0.379 120.895 121.223 0.084 0.000 2.012 126 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 126 L C 2.595 179.470 176.870 0.008 0.000 1.073 126 L CA 1.795 56.646 54.840 0.017 0.000 0.748 126 L CB -2.153 39.905 42.059 -0.002 0.000 0.891 126 L HN 0.065 nan 8.230 nan 0.000 0.431 127 Q N -0.669 119.134 119.800 0.005 0.000 2.096 127 Q HA -0.225 4.114 4.340 -0.001 0.000 0.204 127 Q C 1.867 177.936 176.000 0.116 0.000 0.982 127 Q CA 1.621 57.404 55.803 -0.033 0.000 0.850 127 Q CB -0.151 28.446 28.738 -0.235 0.000 0.901 127 Q HN 0.521 nan 8.270 nan 0.000 0.422 128 D N 0.277 120.790 120.400 0.188 0.000 2.117 128 D HA -0.133 4.507 4.640 -0.001 0.000 0.197 128 D C 1.788 178.155 176.300 0.112 0.000 0.987 128 D CA 1.244 55.356 54.000 0.187 0.000 0.829 128 D CB -0.249 40.649 40.800 0.164 0.000 0.961 128 D HN 0.251 nan 8.370 nan 0.000 0.460 129 A N 1.169 124.032 122.820 0.071 0.000 1.873 129 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 129 A C 2.149 179.749 177.584 0.026 0.000 1.193 129 A CA 1.359 53.423 52.037 0.045 0.000 0.629 129 A CB -0.883 18.109 19.000 -0.014 0.000 0.826 129 A HN 0.268 nan 8.150 nan 0.000 0.447 130 L N 0.221 121.415 121.223 -0.049 0.000 2.191 130 L HA -0.113 4.226 4.340 -0.001 0.000 0.212 130 L C 2.318 179.118 176.870 -0.116 0.000 1.103 130 L CA 1.891 56.622 54.840 -0.181 0.000 0.769 130 L CB -0.577 41.314 42.059 -0.280 0.000 0.908 130 L HN 0.205 nan 8.230 nan 0.000 0.438 131 V N -0.729 119.197 119.914 0.020 0.000 2.270 131 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 131 V C 2.555 178.722 176.094 0.120 0.000 1.043 131 V CA 1.663 64.009 62.300 0.077 0.000 1.014 131 V CB -0.887 30.993 31.823 0.094 0.000 0.645 131 V HN 0.381 nan 8.190 nan 0.000 0.447 132 E N -0.350 119.948 120.200 0.162 0.000 2.114 132 E HA -0.269 4.081 4.350 -0.001 0.000 0.199 132 E C 2.089 178.941 176.600 0.419 0.000 1.008 132 E CA 1.990 58.543 56.400 0.256 0.000 0.810 132 E CB -0.382 29.518 29.700 0.333 0.000 0.739 132 E HN 0.745 nan 8.360 nan 0.000 0.456 133 Y N -0.009 120.425 120.300 0.222 0.000 2.176 133 Y HA -0.057 4.493 4.550 -0.001 0.000 0.291 133 Y C 2.149 178.263 175.900 0.357 0.000 1.122 133 Y CA 1.088 59.358 58.100 0.282 0.000 1.128 133 Y CB -0.633 37.805 38.460 -0.037 0.000 1.005 133 Y HN -0.035 nan 8.280 nan 0.000 0.509 134 F N -0.234 119.753 119.950 0.062 0.000 2.234 134 F HA 0.183 4.709 4.527 -0.001 0.000 0.296 134 F C 1.583 177.362 175.800 -0.034 0.000 1.089 134 F CA 0.441 58.422 58.000 -0.031 0.000 1.343 134 F CB -0.335 38.682 39.000 0.027 0.000 1.040 134 F HN 0.234 nan 8.300 nan 0.000 0.498 135 G N 0.439 109.338 108.800 0.164 0.000 2.631 135 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.504 135 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.504 135 G C -0.608 174.303 174.900 0.018 0.000 1.306 135 G CA -0.538 44.576 45.100 0.022 0.000 0.897 135 G HN 0.369 nan 8.290 nan 0.000 0.520 136 T N -2.729 111.802 114.554 -0.039 0.000 2.942 136 T HA 0.699 5.048 4.350 -0.001 0.000 0.289 136 T C 1.076 175.718 174.700 -0.096 0.000 1.044 136 T CA 0.580 62.654 62.100 -0.043 0.000 1.023 136 T CB 2.164 71.011 68.868 -0.034 0.000 1.123 136 T HN 0.763 nan 8.240 nan 0.000 0.512 137 E N 0.257 120.397 120.200 -0.101 0.000 2.169 137 E HA -0.239 4.110 4.350 -0.001 0.000 0.202 137 E C 1.695 178.219 176.600 -0.127 0.000 1.016 137 E CA 1.836 58.153 56.400 -0.138 0.000 0.817 137 E CB 0.021 29.662 29.700 -0.099 0.000 0.736 137 E HN 0.651 nan 8.360 nan 0.000 0.462 138 Q N -0.110 119.637 119.800 -0.088 0.000 2.036 138 Q HA -0.052 4.287 4.340 -0.001 0.000 0.195 138 Q C 0.641 176.594 176.000 -0.078 0.000 0.971 138 Q CA 0.714 56.474 55.803 -0.072 0.000 0.826 138 Q CB -0.405 28.303 28.738 -0.051 0.000 0.896 138 Q HN 0.122 nan 8.270 nan 0.000 0.449 139 D N 1.499 121.852 120.400 -0.078 0.000 2.713 139 D HA 0.079 4.718 4.640 -0.001 0.000 0.229 139 D C -0.646 175.580 176.300 -0.123 0.000 1.136 139 D CA 0.013 53.959 54.000 -0.090 0.000 1.010 139 D CB -0.060 40.691 40.800 -0.082 0.000 1.084 139 D HN -0.080 nan 8.370 nan 0.000 0.495 140 R N 1.781 122.209 120.500 -0.120 0.000 2.351 140 R HA 0.275 4.614 4.340 -0.001 0.000 0.318 140 R C 0.970 177.201 176.300 -0.116 0.000 1.055 140 R CA 0.359 56.387 56.100 -0.120 0.000 0.968 140 R CB 0.994 31.216 30.300 -0.130 0.000 0.974 140 R HN 0.319 nan 8.270 nan 0.000 0.439 141 R N 0.850 121.259 120.500 -0.151 0.000 1.972 141 R HA 0.255 4.594 4.340 -0.001 0.000 0.125 141 R C -0.022 175.999 176.300 -0.465 0.000 1.931 141 R CA -0.591 55.232 56.100 -0.462 0.000 1.656 141 R CB 0.283 30.250 30.300 -0.555 0.000 1.368 141 R HN 0.466 nan 8.270 nan 0.000 0.479 142 H N 1.525 120.607 119.070 0.020 0.000 2.486 142 H HA 0.177 4.732 4.556 -0.001 0.000 0.239 142 H C -1.088 174.148 175.328 -0.153 0.000 1.480 142 H CA -0.506 55.460 56.048 -0.136 0.000 1.324 142 H CB -0.258 29.269 29.762 -0.392 0.000 1.486 142 H HN 0.307 nan 8.280 nan 0.000 0.544 143 Y N -0.106 120.092 120.300 -0.170 0.000 2.403 143 Y HA 0.627 5.176 4.550 -0.001 0.000 0.323 143 Y C -2.572 173.121 175.900 -0.345 0.000 1.226 143 Y CA -3.467 54.413 58.100 -0.367 0.000 1.235 143 Y CB -0.227 38.082 38.460 -0.251 0.000 1.248 143 Y HN 0.059 nan 8.280 nan 0.000 0.489 144 P HA 0.215 nan 4.420 nan 0.000 0.267 144 P C -0.775 176.446 177.300 -0.131 0.000 1.205 144 P CA 0.042 63.001 63.100 -0.235 0.000 0.765 144 P CB 0.606 32.165 31.700 -0.235 0.000 0.828 145 A N 6.033 128.751 122.820 -0.171 0.000 2.567 145 A HA 0.119 4.438 4.320 -0.001 0.000 0.240 145 A C -1.774 175.795 177.584 -0.025 0.000 1.053 145 A CA -0.702 51.257 52.037 -0.129 0.000 0.755 145 A CB -1.239 17.711 19.000 -0.084 0.000 0.978 145 A HN 0.454 nan 8.150 nan 0.000 0.507 146 P HA 0.096 nan 4.420 nan 0.000 0.245 146 P C 1.010 178.319 177.300 0.016 0.000 1.123 146 P CA 2.308 65.430 63.100 0.037 0.000 0.853 146 P CB -0.130 31.604 31.700 0.056 0.000 0.786 147 G N 1.981 110.778 108.800 -0.005 0.000 2.159 147 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.227 147 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.227 147 G C 0.426 175.340 174.900 0.023 0.000 0.986 147 G CA 0.092 45.190 45.100 -0.004 0.000 0.651 147 G HN 0.688 nan 8.290 nan 0.000 0.523 148 S N -0.633 115.077 115.700 0.016 0.000 2.634 148 S HA 0.714 5.183 4.470 -0.001 0.000 0.261 148 S C -0.121 174.527 174.600 0.081 0.000 1.271 148 S CA -0.351 57.916 58.200 0.113 0.000 0.985 148 S CB 1.040 64.275 63.200 0.059 0.000 0.968 148 S HN 0.474 nan 8.310 nan 0.000 0.568 149 F N 0.854 120.808 119.950 0.008 0.000 2.334 149 F HA 0.411 4.937 4.527 -0.001 0.000 0.343 149 F C -0.344 175.475 175.800 0.031 0.000 1.136 149 F CA -1.141 56.870 58.000 0.017 0.000 1.237 149 F CB 0.514 39.523 39.000 0.015 0.000 1.525 149 F HN 0.326 nan 8.300 nan 0.000 0.528 150 I N 2.933 123.560 120.570 0.095 0.000 2.389 150 I HA 0.040 4.210 4.170 -0.001 0.000 0.295 150 I C 0.508 176.704 176.117 0.132 0.000 1.117 150 I CA -0.237 61.128 61.300 0.109 0.000 1.317 150 I CB 0.128 38.160 38.000 0.054 0.000 1.431 150 I HN 0.050 nan 8.210 nan 0.000 0.521 151 V N 7.589 127.610 119.914 0.178 0.000 2.673 151 V HA 0.107 4.226 4.120 -0.001 0.000 0.303 151 V C 0.141 176.398 176.094 0.273 0.000 1.046 151 V CA 0.344 62.750 62.300 0.176 0.000 1.126 151 V CB 0.839 32.738 31.823 0.126 0.000 0.934 151 V HN 0.947 nan 8.190 nan 0.000 0.487 152 C N 4.718 124.147 119.300 0.216 0.000 3.171 152 C HA 0.840 5.299 4.460 -0.001 0.000 0.308 152 C C 0.234 175.332 174.990 0.180 0.000 1.334 152 C CA -0.777 58.370 59.018 0.216 0.000 1.473 152 C CB 1.398 29.184 27.740 0.076 0.000 1.866 152 C HN 1.089 nan 8.230 nan 0.000 0.465 153 A N 2.973 125.866 122.820 0.122 0.000 2.260 153 A HA 0.823 5.142 4.320 -0.001 0.000 0.314 153 A C -0.395 177.152 177.584 -0.062 0.000 1.257 153 A CA -0.142 51.922 52.037 0.045 0.000 0.871 153 A CB 0.169 19.172 19.000 0.004 0.000 1.166 153 A HN 1.039 nan 8.150 nan 0.000 0.522 154 N N 1.691 120.367 118.700 -0.042 0.000 2.823 154 N HA 0.513 5.253 4.740 -0.001 0.000 0.251 154 N C -1.572 173.906 175.510 -0.054 0.000 1.392 154 N CA -0.732 52.276 53.050 -0.069 0.000 0.864 154 N CB 1.177 39.630 38.487 -0.055 0.000 1.481 154 N HN 0.464 nan 8.380 nan 0.000 0.508 155 K N -0.674 119.684 120.400 -0.071 0.000 2.532 155 K HA 0.752 5.072 4.320 -0.001 0.000 0.265 155 K C -0.912 175.640 176.600 -0.081 0.000 0.948 155 K CA -0.918 55.328 56.287 -0.069 0.000 0.842 155 K CB 2.697 35.148 32.500 -0.082 0.000 1.392 155 K HN 0.767 nan 8.250 nan 0.000 0.436 156 G N 0.003 108.758 108.800 -0.075 0.000 2.725 156 G HA2 0.738 4.697 3.960 -0.001 0.000 0.288 156 G HA3 0.738 4.697 3.960 -0.001 0.000 0.288 156 G C -1.771 173.079 174.900 -0.082 0.000 1.399 156 G CA -0.642 44.413 45.100 -0.074 0.000 0.859 156 G HN 0.374 nan 8.290 nan 0.000 0.479 157 V N -0.948 118.920 119.914 -0.076 0.000 2.950 157 V HA 0.806 4.925 4.120 -0.001 0.000 0.295 157 V C -1.204 174.868 176.094 -0.038 0.000 1.297 157 V CA -0.214 62.044 62.300 -0.069 0.000 0.962 157 V CB 1.928 33.674 31.823 -0.128 0.000 1.081 157 V HN 1.103 nan 8.190 nan 0.000 0.432 158 T N 4.372 118.915 114.554 -0.018 0.000 2.916 158 T HA 0.965 5.314 4.350 -0.001 0.000 0.305 158 T C -0.808 173.896 174.700 0.007 0.000 1.119 158 T CA 0.322 62.421 62.100 -0.001 0.000 1.008 158 T CB 1.618 70.484 68.868 -0.004 0.000 1.129 158 T HN 1.887 nan 8.240 nan 0.000 0.480 159 A N 2.566 125.395 122.820 0.015 0.000 2.566 159 A HA 0.757 5.076 4.320 -0.001 0.000 0.290 159 A C -1.518 176.070 177.584 0.007 0.000 1.071 159 A CA -0.863 51.181 52.037 0.012 0.000 0.658 159 A CB 1.181 20.194 19.000 0.022 0.000 1.285 159 A HN 0.712 nan 8.150 nan 0.000 0.427 160 E N 0.297 120.491 120.200 -0.011 0.000 2.243 160 E HA 0.666 5.016 4.350 -0.001 0.000 0.260 160 E C -0.411 176.159 176.600 -0.049 0.000 0.985 160 E CA -0.924 55.465 56.400 -0.019 0.000 0.858 160 E CB 1.287 30.973 29.700 -0.024 0.000 1.210 160 E HN 0.415 nan 8.360 nan 0.000 0.411 161 R N 1.968 122.436 120.500 -0.054 0.000 2.468 161 R HA 0.341 4.680 4.340 -0.001 0.000 0.302 161 R C -2.808 173.442 176.300 -0.082 0.000 1.041 161 R CA -2.075 53.955 56.100 -0.118 0.000 0.899 161 R CB 1.007 31.262 30.300 -0.075 0.000 1.167 161 R HN 0.365 nan 8.270 nan 0.000 0.483 162 P HA 0.108 nan 4.420 nan 0.000 0.277 162 P C 0.570 177.852 177.300 -0.030 0.000 1.276 162 P CA -0.537 62.529 63.100 -0.056 0.000 0.788 162 P CB 0.774 32.435 31.700 -0.065 0.000 1.114 163 K N 0.584 120.972 120.400 -0.020 0.000 2.127 163 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 163 K C 1.106 177.703 176.600 -0.005 0.000 1.047 163 K CA 2.170 58.451 56.287 -0.010 0.000 0.927 163 K CB -0.332 32.163 32.500 -0.009 0.000 0.716 163 K HN 0.637 nan 8.250 nan 0.000 0.450 164 N N -1.402 117.293 118.700 -0.009 0.000 2.378 164 N HA -0.146 4.594 4.740 -0.001 0.000 0.317 164 N C -0.811 174.695 175.510 -0.007 0.000 0.705 164 N CA -0.153 52.896 53.050 -0.001 0.000 0.671 164 N CB -0.343 38.145 38.487 0.002 0.000 2.307 164 N HN -0.080 nan 8.380 nan 0.000 1.211 165 D N 2.388 122.780 120.400 -0.014 0.000 3.797 165 D HA -0.099 4.541 4.640 -0.001 0.000 0.274 165 D C -0.236 176.045 176.300 -0.032 0.000 1.541 165 D CA 0.448 54.437 54.000 -0.019 0.000 1.311 165 D CB -0.292 40.495 40.800 -0.023 0.000 1.237 165 D HN 0.420 nan 8.370 nan 0.000 0.657 166 A N 4.398 127.207 122.820 -0.018 0.000 3.215 166 A HA 0.236 4.556 4.320 -0.001 0.000 0.269 166 A C -0.561 177.007 177.584 -0.027 0.000 1.517 166 A CA -0.641 51.379 52.037 -0.027 0.000 1.221 166 A CB 0.279 19.302 19.000 0.037 0.000 1.160 166 A HN 0.354 nan 8.150 nan 0.000 0.620 167 D N 0.903 121.272 120.400 -0.052 0.000 2.787 167 D HA 0.384 5.023 4.640 -0.001 0.000 0.246 167 D C -0.643 175.615 176.300 -0.070 0.000 1.150 167 D CA -0.411 53.564 54.000 -0.042 0.000 0.864 167 D CB 1.433 42.217 40.800 -0.027 0.000 1.481 167 D HN 0.072 nan 8.370 nan 0.000 0.509 168 M N 1.534 121.093 119.600 -0.068 0.000 2.289 168 M HA 0.158 4.637 4.480 -0.001 0.000 0.354 168 M C -0.005 176.262 176.300 -0.054 0.000 1.210 168 M CA -0.718 54.532 55.300 -0.083 0.000 1.174 168 M CB 0.053 32.595 32.600 -0.097 0.000 1.297 168 M HN -0.044 nan 8.290 nan 0.000 0.423 169 K N 3.651 124.021 120.400 -0.049 0.000 2.382 169 K HA 0.095 4.414 4.320 -0.001 0.000 0.286 169 K C -1.593 174.989 176.600 -0.029 0.000 1.062 169 K CA -1.226 55.041 56.287 -0.032 0.000 1.000 169 K CB 0.238 32.721 32.500 -0.028 0.000 0.954 169 K HN 0.285 nan 8.250 nan 0.000 0.470 170 P HA -0.238 nan 4.420 nan 0.000 0.222 170 P C 0.821 178.117 177.300 -0.006 0.000 1.154 170 P CA 1.354 64.447 63.100 -0.012 0.000 0.874 170 P CB 0.110 31.808 31.700 -0.003 0.000 0.787 171 G N -0.730 108.067 108.800 -0.005 0.000 3.471 171 G HA2 0.086 4.046 3.960 -0.001 0.000 0.254 171 G HA3 0.086 4.046 3.960 -0.001 0.000 0.254 171 G C -0.018 174.877 174.900 -0.008 0.000 1.199 171 G CA -0.004 45.097 45.100 0.002 0.000 1.683 171 G HN 0.304 nan 8.290 nan 0.000 0.625 172 Q N -1.268 118.519 119.800 -0.023 0.000 2.495 172 Q HA 0.726 5.066 4.340 -0.001 0.000 0.287 172 Q C -0.287 175.677 176.000 -0.059 0.000 1.078 172 Q CA -0.826 54.947 55.803 -0.049 0.000 0.793 172 Q CB 2.753 31.438 28.738 -0.088 0.000 1.459 172 Q HN 0.363 nan 8.270 nan 0.000 0.422 173 G N -0.717 108.031 108.800 -0.086 0.000 2.559 173 G HA2 0.306 4.265 3.960 -0.001 0.000 0.291 173 G HA3 0.306 4.265 3.960 -0.001 0.000 0.291 173 G C -1.353 173.495 174.900 -0.086 0.000 1.424 173 G CA -0.455 44.609 45.100 -0.059 0.000 0.786 173 G HN 0.589 nan 8.290 nan 0.000 0.485 174 Y N 0.088 120.429 120.300 0.067 0.000 2.397 174 Y HA 0.378 4.927 4.550 -0.001 0.000 0.292 174 Y C 1.852 177.825 175.900 0.121 0.000 1.115 174 Y CA 1.141 59.282 58.100 0.067 0.000 1.208 174 Y CB 0.602 39.079 38.460 0.029 0.000 1.046 174 Y HN 0.712 nan 8.280 nan 0.000 0.552 175 G N -0.743 108.280 108.800 0.372 0.000 2.660 175 G HA2 0.528 4.487 3.960 -0.001 0.000 0.294 175 G HA3 0.528 4.487 3.960 -0.001 0.000 0.294 175 G C -2.069 173.048 174.900 0.362 0.000 1.369 175 G CA -0.513 44.784 45.100 0.328 0.000 0.912 175 G HN -0.150 nan 8.290 nan 0.000 0.479 176 V N 2.072 122.169 119.914 0.305 0.000 2.823 176 V HA 0.955 5.075 4.120 -0.001 0.000 0.312 176 V C -1.353 174.948 176.094 0.345 0.000 1.072 176 V CA -0.703 61.766 62.300 0.282 0.000 0.937 176 V CB 1.847 33.754 31.823 0.141 0.000 1.013 176 V HN 0.917 nan 8.190 nan 0.000 0.430 177 W N 4.001 125.380 121.300 0.132 0.000 3.118 177 W HA 0.865 5.524 4.660 -0.001 0.000 0.328 177 W C -1.396 175.186 176.519 0.105 0.000 1.239 177 W CA -0.660 56.760 57.345 0.126 0.000 1.176 177 W CB 0.966 30.460 29.460 0.056 0.000 1.433 177 W HN 0.729 nan 8.180 nan 0.000 0.562 178 S N 0.656 116.412 115.700 0.092 0.000 2.565 178 S HA 0.894 5.363 4.470 -0.001 0.000 0.269 178 S C -1.182 173.537 174.600 0.197 0.000 1.153 178 S CA -0.630 57.510 58.200 -0.101 0.000 0.835 178 S CB 1.673 64.771 63.200 -0.170 0.000 1.122 178 S HN 1.440 nan 8.310 nan 0.000 0.462 179 A N 0.726 123.616 122.820 0.117 0.000 2.587 179 A HA 0.914 5.233 4.320 -0.001 0.000 0.293 179 A C -1.456 176.093 177.584 -0.058 0.000 1.087 179 A CA -0.788 51.294 52.037 0.076 0.000 0.692 179 A CB 1.350 20.497 19.000 0.245 0.000 1.291 179 A HN 1.334 nan 8.150 nan 0.000 0.407 180 I N -0.207 120.277 120.570 -0.143 0.000 2.865 180 I HA 0.829 4.999 4.170 -0.001 0.000 0.302 180 I C -0.688 175.357 176.117 -0.120 0.000 1.140 180 I CA -0.770 60.450 61.300 -0.133 0.000 1.021 180 I CB 2.138 40.028 38.000 -0.184 0.000 1.233 180 I HN 1.188 nan 8.210 nan 0.000 0.427 181 A N 6.470 129.263 122.820 -0.045 0.000 2.459 181 A HA 0.718 5.038 4.320 -0.001 0.000 0.296 181 A C -1.878 175.695 177.584 -0.019 0.000 1.039 181 A CA -0.377 51.621 52.037 -0.065 0.000 0.698 181 A CB 1.450 20.387 19.000 -0.106 0.000 1.261 181 A HN 0.640 nan 8.150 nan 0.000 0.405 182 I N 1.412 121.912 120.570 -0.116 0.000 2.436 182 I HA 0.703 4.872 4.170 -0.001 0.000 0.289 182 I C -0.725 175.096 176.117 -0.494 0.000 1.010 182 I CA -0.152 60.917 61.300 -0.385 0.000 1.098 182 I CB 2.153 39.850 38.000 -0.505 0.000 1.266 182 I HN 0.372 nan 8.210 nan 0.000 0.434 183 S N 7.627 123.017 115.700 -0.516 0.000 2.733 183 S HA 0.519 4.989 4.470 -0.001 0.000 0.307 183 S C -0.742 173.788 174.600 -0.117 0.000 1.127 183 S CA -0.342 57.672 58.200 -0.310 0.000 1.097 183 S CB 0.109 63.027 63.200 -0.470 0.000 1.003 183 S HN 0.385 nan 8.310 nan 0.000 0.477 184 F N 2.580 122.555 119.950 0.040 0.000 2.543 184 F HA 0.371 4.897 4.527 -0.001 0.000 0.375 184 F C 1.175 177.060 175.800 0.141 0.000 1.075 184 F CA -0.652 57.343 58.000 -0.009 0.000 1.225 184 F CB 0.179 39.054 39.000 -0.208 0.000 1.099 184 F HN 0.607 nan 8.300 nan 0.000 0.561 185 A N 4.357 127.330 122.820 0.255 0.000 2.462 185 A HA 0.123 4.442 4.320 -0.001 0.000 0.243 185 A C 1.596 179.213 177.584 0.056 0.000 1.076 185 A CA -0.409 51.653 52.037 0.042 0.000 0.773 185 A CB 0.211 19.206 19.000 -0.009 0.000 1.010 185 A HN 0.977 nan 8.150 nan 0.000 0.493 186 K N 0.116 120.504 120.400 -0.019 0.000 2.057 186 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 186 K C -0.158 176.450 176.600 0.012 0.000 1.049 186 K CA 1.840 58.137 56.287 0.017 0.000 0.931 186 K CB 0.105 32.597 32.500 -0.013 0.000 0.714 186 K HN 0.843 nan 8.250 nan 0.000 0.440 187 D N -0.776 119.617 120.400 -0.011 0.000 2.420 187 D HA 0.179 4.818 4.640 -0.001 0.000 0.255 187 D C -2.352 173.946 176.300 -0.004 0.000 1.185 187 D CA -2.392 51.606 54.000 -0.003 0.000 0.904 187 D CB 1.731 42.528 40.800 -0.006 0.000 1.102 187 D HN -0.151 nan 8.370 nan 0.000 0.534 188 P HA -0.021 nan 4.420 nan 0.000 0.231 188 P C 0.860 178.162 177.300 0.004 0.000 1.158 188 P CA 0.759 63.868 63.100 0.016 0.000 0.763 188 P CB 0.355 32.072 31.700 0.028 0.000 0.805 189 T N -1.632 112.920 114.554 -0.003 0.000 3.023 189 T HA -0.032 4.317 4.350 -0.001 0.000 0.266 189 T C 1.526 176.218 174.700 -0.014 0.000 1.093 189 T CA 0.940 63.036 62.100 -0.008 0.000 1.129 189 T CB 0.071 68.935 68.868 -0.008 0.000 0.899 189 T HN 0.278 nan 8.240 nan 0.000 0.491 190 K N -0.014 120.376 120.400 -0.016 0.000 2.485 190 K HA 0.103 4.423 4.320 -0.001 0.000 0.200 190 K C -0.558 176.022 176.600 -0.033 0.000 1.344 190 K CA 0.102 56.375 56.287 -0.024 0.000 0.948 190 K CB 0.915 33.405 32.500 -0.017 0.000 1.454 190 K HN 0.055 nan 8.250 nan 0.000 0.502 191 D N 0.821 121.200 120.400 -0.035 0.000 2.326 191 D HA 0.152 4.791 4.640 -0.001 0.000 0.251 191 D C -0.987 175.297 176.300 -0.026 0.000 1.023 191 D CA -0.194 53.777 54.000 -0.049 0.000 0.966 191 D CB 2.033 42.777 40.800 -0.093 0.000 1.156 191 D HN 0.026 nan 8.370 nan 0.000 0.494 192 S N -0.305 115.400 115.700 0.009 0.000 2.509 192 S HA 0.396 4.866 4.470 -0.001 0.000 0.297 192 S C -0.315 174.428 174.600 0.240 0.000 1.118 192 S CA -0.609 57.652 58.200 0.101 0.000 1.074 192 S CB 0.703 63.929 63.200 0.042 0.000 1.038 192 S HN 0.293 nan 8.310 nan 0.000 0.498 193 S N 3.723 119.548 115.700 0.207 0.000 2.564 193 S HA 0.328 4.798 4.470 -0.001 0.000 0.278 193 S C -0.108 174.594 174.600 0.170 0.000 1.333 193 S CA -0.311 57.992 58.200 0.173 0.000 1.048 193 S CB 0.518 63.728 63.200 0.016 0.000 0.900 193 S HN 0.774 nan 8.310 nan 0.000 0.505 194 M N 3.077 122.712 119.600 0.058 0.000 2.456 194 M HA 0.597 5.076 4.480 -0.001 0.000 0.324 194 M C -1.888 174.169 176.300 -0.405 0.000 1.124 194 M CA -0.552 54.594 55.300 -0.257 0.000 0.959 194 M CB 0.832 33.310 32.600 -0.203 0.000 1.692 194 M HN 0.488 nan 8.290 nan 0.000 0.444 195 F N 2.945 122.708 119.950 -0.312 0.000 2.458 195 F HA 0.728 5.254 4.527 -0.001 0.000 0.330 195 F C -0.517 175.128 175.800 -0.258 0.000 1.082 195 F CA -0.626 57.225 58.000 -0.247 0.000 0.995 195 F CB 2.047 40.942 39.000 -0.175 0.000 1.170 195 F HN 0.239 nan 8.300 nan 0.000 0.478 196 V N 2.501 122.435 119.914 0.034 0.000 2.668 196 V HA 0.427 4.546 4.120 -0.001 0.000 0.304 196 V C -1.305 174.770 176.094 -0.031 0.000 1.071 196 V CA -0.835 61.440 62.300 -0.042 0.000 0.894 196 V CB 2.073 33.848 31.823 -0.080 0.000 1.008 196 V HN 0.778 nan 8.190 nan 0.000 0.425 197 E N 2.860 123.035 120.200 -0.042 0.000 2.314 197 E HA 0.810 5.160 4.350 -0.001 0.000 0.272 197 E C -1.323 175.255 176.600 -0.037 0.000 0.884 197 E CA -0.932 55.432 56.400 -0.060 0.000 0.753 197 E CB 3.036 32.667 29.700 -0.115 0.000 1.213 197 E HN 0.667 nan 8.360 nan 0.000 0.432 198 D N 1.054 121.438 120.400 -0.026 0.000 2.596 198 D HA 0.780 5.419 4.640 -0.001 0.000 0.262 198 D C -1.615 174.578 176.300 -0.179 0.000 1.210 198 D CA -0.652 53.332 54.000 -0.026 0.000 0.873 198 D CB 1.991 42.846 40.800 0.092 0.000 1.408 198 D HN 0.727 nan 8.370 nan 0.000 0.441 199 A N -0.369 122.217 122.820 -0.390 0.000 2.511 199 A HA 0.905 5.225 4.320 -0.001 0.000 0.293 199 A C -0.378 176.559 177.584 -1.079 0.000 1.098 199 A CA -0.118 51.318 52.037 -1.002 0.000 0.643 199 A CB 1.080 19.737 19.000 -0.571 0.000 1.302 199 A HN 1.349 nan 8.150 nan 0.000 0.446 200 G N -1.983 105.983 108.800 -1.390 0.000 2.348 200 G HA2 0.668 4.628 3.960 -0.001 0.000 0.296 200 G HA3 0.668 4.628 3.960 -0.001 0.000 0.296 200 G C -1.354 173.460 174.900 -0.143 0.000 1.258 200 G CA 0.391 45.280 45.100 -0.353 0.000 0.868 200 G HN 1.865 nan 8.290 nan 0.000 0.488 201 V N -1.457 118.711 119.914 0.423 0.000 3.074 201 V HA 0.866 4.986 4.120 -0.001 0.000 0.314 201 V C -1.057 175.443 176.094 0.676 0.000 1.117 201 V CA -0.846 61.723 62.300 0.448 0.000 1.014 201 V CB 2.444 34.419 31.823 0.253 0.000 1.057 201 V HN 0.900 nan 8.190 nan 0.000 0.438 202 W N 1.141 122.614 121.300 0.287 0.000 2.957 202 W HA 0.483 5.142 4.660 -0.001 0.000 0.336 202 W C -0.261 176.378 176.519 0.200 0.000 1.087 202 W CA -0.545 56.916 57.345 0.194 0.000 1.235 202 W CB 2.537 32.095 29.460 0.162 0.000 1.399 202 W HN 0.719 nan 8.180 nan 0.000 0.480 203 E N 3.108 123.212 120.200 -0.160 0.000 2.419 203 E HA 0.112 4.462 4.350 -0.001 0.000 0.190 203 E C 0.481 176.888 176.600 -0.322 0.000 1.040 203 E CA 0.172 56.511 56.400 -0.102 0.000 0.900 203 E CB 1.087 30.711 29.700 -0.127 0.000 1.054 203 E HN 0.166 nan 8.360 nan 0.000 0.462 204 T N 1.193 115.270 114.554 -0.795 0.000 2.844 204 T HA 0.453 4.802 4.350 -0.001 0.000 0.274 204 T C -2.322 171.902 174.700 -0.793 0.000 0.991 204 T CA -1.670 59.987 62.100 -0.738 0.000 0.983 204 T CB 1.706 70.109 68.868 -0.775 0.000 1.310 204 T HN -0.075 nan 8.240 nan 0.000 0.596 205 P HA 0.238 nan 4.420 nan 0.000 0.379 205 P C -1.050 176.142 177.300 -0.179 0.000 1.415 205 P CA -0.272 62.560 63.100 -0.447 0.000 1.586 205 P CB 0.165 31.432 31.700 -0.721 0.000 1.708 206 N N 1.232 119.858 118.700 -0.124 0.000 2.426 206 N HA 0.098 4.838 4.740 -0.001 0.000 0.275 206 N C 0.788 176.292 175.510 -0.010 0.000 1.019 206 N CA 0.019 53.033 53.050 -0.059 0.000 0.941 206 N CB 1.405 39.858 38.487 -0.057 0.000 1.123 206 N HN -0.136 nan 8.380 nan 0.000 0.486 207 E N 2.230 122.408 120.200 -0.036 0.000 2.086 207 E HA -0.255 4.095 4.350 -0.001 0.000 0.200 207 E C 0.397 176.953 176.600 -0.074 0.000 1.012 207 E CA 2.067 58.416 56.400 -0.086 0.000 0.812 207 E CB 0.204 29.849 29.700 -0.091 0.000 0.743 207 E HN 0.669 nan 8.360 nan 0.000 0.453 208 D N 0.505 120.885 120.400 -0.033 0.000 2.149 208 D HA -0.220 4.419 4.640 -0.001 0.000 0.194 208 D C 1.659 177.956 176.300 -0.005 0.000 1.001 208 D CA 1.287 55.275 54.000 -0.021 0.000 0.849 208 D CB -0.530 40.265 40.800 -0.008 0.000 0.939 208 D HN 0.345 nan 8.370 nan 0.000 0.449 209 E N -0.259 119.975 120.200 0.058 0.000 2.085 209 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 209 E C 2.056 178.750 176.600 0.157 0.000 0.994 209 E CA 0.359 56.861 56.400 0.170 0.000 0.801 209 E CB -0.123 29.729 29.700 0.253 0.000 0.743 209 E HN 0.136 nan 8.360 nan 0.000 0.453 210 L N 0.944 122.182 121.223 0.026 0.000 1.988 210 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 210 L C 2.078 178.675 176.870 -0.456 0.000 1.071 210 L CA 1.460 55.983 54.840 -0.529 0.000 0.744 210 L CB -0.577 41.131 42.059 -0.586 0.000 0.893 210 L HN 0.142 nan 8.230 nan 0.000 0.433 211 L N -0.265 120.786 121.223 -0.287 0.000 2.010 211 L HA -0.315 4.024 4.340 -0.001 0.000 0.219 211 L C 2.646 179.403 176.870 -0.188 0.000 1.077 211 L CA 2.177 56.924 54.840 -0.156 0.000 0.773 211 L CB -1.380 40.652 42.059 -0.045 0.000 0.892 211 L HN 0.400 nan 8.230 nan 0.000 0.436 212 E N -1.189 118.933 120.200 -0.131 0.000 2.049 212 E HA -0.284 4.066 4.350 -0.001 0.000 0.198 212 E C 2.022 178.533 176.600 -0.149 0.000 1.007 212 E CA 1.653 57.993 56.400 -0.100 0.000 0.809 212 E CB -0.444 29.236 29.700 -0.032 0.000 0.749 212 E HN 0.414 nan 8.360 nan 0.000 0.450 213 Y N 0.873 120.946 120.300 -0.379 0.000 2.081 213 Y HA -0.268 4.281 4.550 -0.001 0.000 0.280 213 Y C 1.840 177.415 175.900 -0.542 0.000 1.163 213 Y CA 1.368 59.169 58.100 -0.498 0.000 1.135 213 Y CB -0.767 37.128 38.460 -0.940 0.000 0.970 213 Y HN 0.010 nan 8.280 nan 0.000 0.498 214 L N 0.658 121.372 121.223 -0.848 0.000 1.971 214 L HA -0.240 4.100 4.340 -0.001 0.000 0.215 214 L C 2.609 179.062 176.870 -0.695 0.000 1.072 214 L CA 2.383 56.574 54.840 -1.081 0.000 0.758 214 L CB -1.247 40.067 42.059 -1.242 0.000 0.889 214 L HN 0.191 nan 8.230 nan 0.000 0.433 215 E N -0.277 119.692 120.200 -0.386 0.000 2.204 215 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 215 E C 2.110 178.650 176.600 -0.100 0.000 0.990 215 E CA 1.047 57.368 56.400 -0.130 0.000 0.821 215 E CB -0.308 29.355 29.700 -0.063 0.000 0.750 215 E HN 0.515 nan 8.360 nan 0.000 0.477 216 G N 1.077 109.773 108.800 -0.174 0.000 2.414 216 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.215 216 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.215 216 G C 1.733 176.556 174.900 -0.129 0.000 1.188 216 G CA 0.344 45.369 45.100 -0.125 0.000 0.783 216 G HN 0.145 nan 8.290 nan 0.000 0.537 217 R N 0.698 121.025 120.500 -0.288 0.000 2.133 217 R HA -0.080 4.260 4.340 -0.001 0.000 0.247 217 R C 2.735 179.022 176.300 -0.022 0.000 1.151 217 R CA 1.098 57.035 56.100 -0.273 0.000 0.971 217 R CB -0.598 29.353 30.300 -0.581 0.000 0.866 217 R HN 0.401 nan 8.270 nan 0.000 0.447 218 R N 0.530 121.092 120.500 0.103 0.000 2.112 218 R HA -0.180 4.159 4.340 -0.001 0.000 0.242 218 R C 2.202 178.604 176.300 0.170 0.000 1.137 218 R CA 1.779 58.000 56.100 0.201 0.000 0.944 218 R CB -0.390 30.076 30.300 0.277 0.000 0.857 218 R HN 0.311 nan 8.270 nan 0.000 0.435 219 K N 0.153 120.641 120.400 0.146 0.000 2.209 219 K HA -0.075 4.244 4.320 -0.001 0.000 0.204 219 K C 2.164 178.816 176.600 0.086 0.000 1.048 219 K CA 1.144 57.516 56.287 0.141 0.000 0.940 219 K CB -0.105 32.346 32.500 -0.082 0.000 0.729 219 K HN 0.186 nan 8.250 nan 0.000 0.451 220 A N 1.674 124.523 122.820 0.048 0.000 1.832 220 A HA -0.158 4.161 4.320 -0.001 0.000 0.214 220 A C 2.185 179.799 177.584 0.051 0.000 1.200 220 A CA 1.393 53.456 52.037 0.043 0.000 0.610 220 A CB -0.515 18.508 19.000 0.037 0.000 0.842 220 A HN 0.134 nan 8.150 nan 0.000 0.444 221 M N -0.333 119.297 119.600 0.051 0.000 2.108 221 M HA -0.250 4.229 4.480 -0.001 0.000 0.257 221 M C 2.493 178.796 176.300 0.005 0.000 1.071 221 M CA 1.621 56.938 55.300 0.028 0.000 1.093 221 M CB -0.578 32.038 32.600 0.027 0.000 1.345 221 M HN 0.538 nan 8.290 nan 0.000 0.403 222 A N 0.348 123.193 122.820 0.041 0.000 1.828 222 A HA -0.218 4.102 4.320 -0.001 0.000 0.215 222 A C 2.113 179.717 177.584 0.033 0.000 1.203 222 A CA 2.039 54.094 52.037 0.031 0.000 0.614 222 A CB -0.826 18.281 19.000 0.178 0.000 0.844 222 A HN 0.420 nan 8.150 nan 0.000 0.445 223 K N -0.486 119.960 120.400 0.078 0.000 2.218 223 K HA -0.153 4.167 4.320 -0.001 0.000 0.205 223 K C 2.332 178.959 176.600 0.044 0.000 1.046 223 K CA 1.380 57.705 56.287 0.063 0.000 0.933 223 K CB -0.169 32.368 32.500 0.062 0.000 0.728 223 K HN 0.448 nan 8.250 nan 0.000 0.454 224 S N 0.562 116.280 115.700 0.030 0.000 2.355 224 S HA -0.069 4.400 4.470 -0.001 0.000 0.222 224 S C 1.796 176.391 174.600 -0.008 0.000 1.031 224 S CA 1.031 59.244 58.200 0.022 0.000 0.993 224 S CB -0.130 63.082 63.200 0.019 0.000 0.859 224 S HN 0.277 nan 8.310 nan 0.000 0.453 225 I N 1.587 122.112 120.570 -0.076 0.000 2.194 225 I HA -0.251 3.918 4.170 -0.001 0.000 0.246 225 I C 2.623 178.669 176.117 -0.118 0.000 1.093 225 I CA 1.149 62.325 61.300 -0.205 0.000 1.355 225 I CB -0.516 37.298 38.000 -0.310 0.000 1.046 225 I HN 0.334 nan 8.210 nan 0.000 0.413 226 A N 1.391 124.198 122.820 -0.021 0.000 1.834 226 A HA -0.272 4.048 4.320 -0.001 0.000 0.216 226 A C 2.237 179.938 177.584 0.195 0.000 1.203 226 A CA 2.118 54.202 52.037 0.079 0.000 0.621 226 A CB -0.971 18.067 19.000 0.063 0.000 0.841 226 A HN 0.627 nan 8.150 nan 0.000 0.446 227 E N -0.693 119.608 120.200 0.170 0.000 2.409 227 E HA -0.172 4.177 4.350 -0.001 0.000 0.198 227 E C 1.857 178.585 176.600 0.214 0.000 1.024 227 E CA 0.980 57.511 56.400 0.218 0.000 0.861 227 E CB -0.835 28.946 29.700 0.135 0.000 0.788 227 E HN 0.518 nan 8.360 nan 0.000 0.521 228 C N 1.041 120.451 119.300 0.184 0.000 2.413 228 C HA -0.042 4.417 4.460 -0.001 0.000 0.277 228 C C 2.761 177.922 174.990 0.285 0.000 1.265 228 C CA 1.381 60.508 59.018 0.181 0.000 1.752 228 C CB -1.471 26.334 27.740 0.108 0.000 1.998 228 C HN 0.695 nan 8.230 nan 0.000 0.489 229 G N -0.321 108.759 108.800 0.467 0.000 2.422 229 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 229 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 229 G C 1.623 176.640 174.900 0.195 0.000 1.146 229 G CA 1.047 46.484 45.100 0.562 0.000 0.769 229 G HN 0.659 nan 8.290 nan 0.000 0.547 230 Q N 1.506 121.222 119.800 -0.139 0.000 2.152 230 Q HA -0.176 4.163 4.340 -0.001 0.000 0.206 230 Q C 1.731 177.469 176.000 -0.437 0.000 0.985 230 Q CA 2.394 57.727 55.803 -0.784 0.000 0.863 230 Q CB -0.863 27.475 28.738 -0.665 0.000 0.904 230 Q HN 0.465 nan 8.270 nan 0.000 0.422 231 D N 0.462 120.797 120.400 -0.108 0.000 2.097 231 D HA -0.077 4.563 4.640 -0.001 0.000 0.195 231 D C 1.687 178.083 176.300 0.160 0.000 0.989 231 D CA 2.254 56.266 54.000 0.020 0.000 0.827 231 D CB -0.196 40.638 40.800 0.057 0.000 0.966 231 D HN 0.484 nan 8.370 nan 0.000 0.456 232 A N -0.199 122.704 122.820 0.137 0.000 2.167 232 A HA -0.037 4.282 4.320 -0.001 0.000 0.214 232 A C -0.125 177.577 177.584 0.196 0.000 1.151 232 A CA 0.532 52.652 52.037 0.137 0.000 0.735 232 A CB -0.567 18.513 19.000 0.133 0.000 0.802 232 A HN 0.391 nan 8.150 nan 0.000 0.467 233 H N -1.910 117.047 119.070 -0.188 0.000 2.677 233 H HA -0.122 4.434 4.556 -0.001 0.000 0.321 233 H C 0.116 175.504 175.328 0.101 0.000 1.171 233 H CA 0.301 56.171 56.048 -0.297 0.000 1.139 233 H CB -2.239 27.386 29.762 -0.227 0.000 1.515 233 H HN 0.771 nan 8.280 nan 0.000 0.423 234 A N 0.618 123.653 122.820 0.359 0.000 2.335 234 A HA 0.733 5.053 4.320 -0.001 0.000 0.304 234 A C 0.017 177.738 177.584 0.229 0.000 1.118 234 A CA -0.047 52.125 52.037 0.226 0.000 0.757 234 A CB 1.350 20.369 19.000 0.032 0.000 1.188 234 A HN 0.402 nan 8.150 nan 0.000 0.460 235 S N 1.574 117.305 115.700 0.051 0.000 2.501 235 S HA 0.823 5.293 4.470 -0.001 0.000 0.301 235 S C -0.336 174.107 174.600 -0.262 0.000 1.096 235 S CA -0.559 57.611 58.200 -0.051 0.000 1.063 235 S CB 0.858 63.959 63.200 -0.166 0.000 1.042 235 S HN 0.436 nan 8.310 nan 0.000 0.494 236 F N 1.268 121.252 119.950 0.056 0.000 2.181 236 F HA 0.474 5.000 4.527 -0.001 0.000 0.285 236 F C 2.040 177.873 175.800 0.054 0.000 1.134 236 F CA -0.327 57.711 58.000 0.062 0.000 1.139 236 F CB 0.375 39.404 39.000 0.049 0.000 1.614 236 F HN 0.712 nan 8.300 nan 0.000 0.519 237 E N -0.836 119.548 120.200 0.306 0.000 2.661 237 E HA 0.090 4.439 4.350 -0.001 0.000 0.202 237 E C -1.044 175.714 176.600 0.265 0.000 0.911 237 E CA 0.541 57.074 56.400 0.221 0.000 1.581 237 E CB 0.795 30.612 29.700 0.194 0.000 1.667 237 E HN 0.524 nan 8.360 nan 0.000 0.911 238 S N -0.068 115.829 115.700 0.329 0.000 2.548 238 S HA 0.595 5.065 4.470 -0.001 0.000 0.278 238 S C -0.896 173.871 174.600 0.280 0.000 1.150 238 S CA -0.806 57.594 58.200 0.333 0.000 0.907 238 S CB 1.760 65.263 63.200 0.504 0.000 1.108 238 S HN -0.001 nan 8.310 nan 0.000 0.459 239 S N 1.307 117.038 115.700 0.052 0.000 2.501 239 S HA 0.696 5.165 4.470 -0.001 0.000 0.301 239 S C -1.494 173.028 174.600 -0.129 0.000 1.096 239 S CA -0.640 57.542 58.200 -0.029 0.000 1.063 239 S CB 0.376 63.469 63.200 -0.179 0.000 1.042 239 S HN 0.690 nan 8.310 nan 0.000 0.494 240 W N 2.516 123.704 121.300 -0.185 0.000 2.532 240 W HA 0.691 5.350 4.660 -0.001 0.000 0.321 240 W C -0.519 175.893 176.519 -0.178 0.000 1.037 240 W CA -0.500 56.771 57.345 -0.124 0.000 1.220 240 W CB 0.665 30.037 29.460 -0.146 0.000 1.361 240 W HN 0.369 nan 8.180 nan 0.000 0.468 241 I N 2.856 123.355 120.570 -0.119 0.000 2.769 241 I HA 0.886 5.056 4.170 -0.001 0.000 0.298 241 I C 0.383 176.273 176.117 -0.377 0.000 1.128 241 I CA -0.995 60.163 61.300 -0.237 0.000 1.031 241 I CB 2.263 40.109 38.000 -0.258 0.000 1.235 241 I HN 0.514 nan 8.210 nan 0.000 0.423 242 G N 3.079 111.526 108.800 -0.587 0.000 2.721 242 G HA2 0.832 4.791 3.960 -0.001 0.000 0.296 242 G HA3 0.832 4.791 3.960 -0.001 0.000 0.296 242 G C -1.893 172.400 174.900 -1.012 0.000 1.383 242 G CA -0.437 44.244 45.100 -0.699 0.000 0.788 242 G HN 0.359 nan 8.290 nan 0.000 0.500 243 F N -0.938 118.963 119.950 -0.082 0.000 2.668 243 F HA 0.811 5.337 4.527 -0.001 0.000 0.309 243 F C 0.162 175.913 175.800 -0.083 0.000 1.117 243 F CA -0.846 57.124 58.000 -0.050 0.000 0.951 243 F CB 2.359 41.353 39.000 -0.010 0.000 1.323 243 F HN 0.805 nan 8.300 nan 0.000 0.451 244 A N 1.481 124.427 122.820 0.210 0.000 2.455 244 A HA 0.859 5.178 4.320 -0.001 0.000 0.300 244 A C -1.926 175.764 177.584 0.178 0.000 1.040 244 A CA -0.712 51.382 52.037 0.096 0.000 0.697 244 A CB 1.179 20.237 19.000 0.096 0.000 1.265 244 A HN 0.953 nan 8.150 nan 0.000 0.407 245 Y N -1.209 119.202 120.300 0.184 0.000 2.625 245 Y HA 0.904 5.453 4.550 -0.001 0.000 0.338 245 Y C -0.424 175.554 175.900 0.130 0.000 1.123 245 Y CA -0.885 57.315 58.100 0.166 0.000 1.046 245 Y CB 1.743 40.284 38.460 0.134 0.000 1.299 245 Y HN 0.687 nan 8.280 nan 0.000 0.464 246 T N 2.235 117.058 114.554 0.447 0.000 2.982 246 T HA 0.444 4.794 4.350 -0.001 0.000 0.321 246 T C -1.800 173.028 174.700 0.214 0.000 1.229 246 T CA -0.577 61.721 62.100 0.332 0.000 1.044 246 T CB 1.515 70.513 68.868 0.215 0.000 1.184 246 T HN 0.787 nan 8.240 nan 0.000 0.477 247 M N 4.885 124.576 119.600 0.152 0.000 2.238 247 M HA 0.751 5.230 4.480 -0.001 0.000 0.350 247 M C -1.232 175.142 176.300 0.123 0.000 1.138 247 M CA -0.446 54.922 55.300 0.113 0.000 1.040 247 M CB 0.593 33.220 32.600 0.045 0.000 1.639 247 M HN 0.641 nan 8.290 nan 0.000 0.451 248 M N 2.954 122.638 119.600 0.141 0.000 2.811 248 M HA 0.764 5.243 4.480 -0.001 0.000 0.303 248 M C -0.331 176.046 176.300 0.127 0.000 1.227 248 M CA -0.298 55.071 55.300 0.116 0.000 0.874 248 M CB 1.672 34.331 32.600 0.098 0.000 1.681 248 M HN 0.670 nan 8.290 nan 0.000 0.500 249 E N -2.158 118.098 120.200 0.093 0.000 2.233 249 E HA 0.614 4.963 4.350 -0.001 0.000 0.223 249 E C -2.556 174.074 176.600 0.050 0.000 1.048 249 E CA -1.337 55.117 56.400 0.090 0.000 0.883 249 E CB -0.976 28.774 29.700 0.085 0.000 1.925 249 E HN 0.259 nan 8.360 nan 0.000 0.460 250 P HA -0.270 nan 4.420 nan 0.000 0.144 250 P C 0.514 177.819 177.300 0.009 0.000 1.077 250 P CA 3.059 66.171 63.100 0.021 0.000 0.530 250 P CB -0.599 31.116 31.700 0.025 0.000 0.565 251 G N -3.087 105.714 108.800 0.002 0.000 2.135 251 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.183 251 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.183 251 G C -0.092 174.810 174.900 0.003 0.000 1.004 251 G CA -0.025 45.072 45.100 -0.004 0.000 0.677 251 G HN 0.484 nan 8.290 nan 0.000 0.512 252 Q N -0.507 119.300 119.800 0.011 0.000 2.312 252 Q HA 0.733 5.073 4.340 -0.001 0.000 0.236 252 Q C 0.228 176.237 176.000 0.015 0.000 0.965 252 Q CA -0.382 55.431 55.803 0.017 0.000 0.894 252 Q CB 2.171 30.927 28.738 0.029 0.000 1.225 252 Q HN 0.515 nan 8.270 nan 0.000 0.478 253 I N -0.219 120.361 120.570 0.016 0.000 2.562 253 I HA 0.708 4.877 4.170 -0.001 0.000 0.301 253 I C -0.728 175.406 176.117 0.027 0.000 1.003 253 I CA -0.521 60.789 61.300 0.016 0.000 1.127 253 I CB 1.506 39.511 38.000 0.009 0.000 1.304 253 I HN 0.669 nan 8.210 nan 0.000 0.446 254 G N 5.357 114.177 108.800 0.034 0.000 2.638 254 G HA2 0.338 4.298 3.960 -0.001 0.000 0.302 254 G HA3 0.338 4.298 3.960 -0.001 0.000 0.302 254 G C -1.945 172.979 174.900 0.039 0.000 1.365 254 G CA -0.578 44.550 45.100 0.047 0.000 0.987 254 G HN 0.589 nan 8.290 nan 0.000 0.495 255 N N -0.079 118.643 118.700 0.036 0.000 2.240 255 N HA 0.733 5.472 4.740 -0.001 0.000 0.302 255 N C -1.099 174.423 175.510 0.020 0.000 1.106 255 N CA -0.390 52.669 53.050 0.017 0.000 0.778 255 N CB 2.475 40.966 38.487 0.007 0.000 1.431 255 N HN 0.771 nan 8.380 nan 0.000 0.479 256 A N 2.885 125.699 122.820 -0.010 0.000 2.398 256 A HA 0.733 5.053 4.320 -0.001 0.000 0.301 256 A C -0.744 176.807 177.584 -0.056 0.000 1.041 256 A CA -0.656 51.371 52.037 -0.016 0.000 0.711 256 A CB 0.683 19.665 19.000 -0.031 0.000 1.240 256 A HN 0.637 nan 8.150 nan 0.000 0.420 257 I N -1.437 119.106 120.570 -0.045 0.000 3.095 257 I HA 0.852 5.021 4.170 -0.001 0.000 0.310 257 I C -0.551 175.520 176.117 -0.077 0.000 1.196 257 I CA -0.707 60.552 61.300 -0.068 0.000 0.985 257 I CB 2.199 40.168 38.000 -0.052 0.000 1.250 257 I HN 0.505 nan 8.210 nan 0.000 0.446 258 T N 2.085 116.578 114.554 -0.101 0.000 2.887 258 T HA 0.739 5.088 4.350 -0.001 0.000 0.288 258 T C -1.517 173.100 174.700 -0.139 0.000 1.021 258 T CA -0.555 61.465 62.100 -0.132 0.000 1.000 258 T CB 1.796 70.577 68.868 -0.144 0.000 1.034 258 T HN 0.862 nan 8.240 nan 0.000 0.467 259 V N 3.168 122.975 119.914 -0.178 0.000 2.823 259 V HA 0.762 4.882 4.120 -0.001 0.000 0.296 259 V C -1.252 174.675 176.094 -0.278 0.000 1.250 259 V CA -0.330 61.862 62.300 -0.179 0.000 0.939 259 V CB 1.477 33.248 31.823 -0.087 0.000 1.062 259 V HN 1.283 nan 8.190 nan 0.000 0.433 260 A N 9.155 131.737 122.820 -0.397 0.000 2.271 260 A HA 1.014 5.333 4.320 -0.001 0.000 0.317 260 A C -2.869 174.478 177.584 -0.395 0.000 1.245 260 A CA -1.571 50.110 52.037 -0.592 0.000 0.857 260 A CB 1.358 19.678 19.000 -1.134 0.000 1.175 260 A HN 0.650 nan 8.150 nan 0.000 0.512 261 P HA 0.554 nan 4.420 nan 0.000 0.285 261 P C -1.549 175.574 177.300 -0.296 0.000 1.280 261 P CA -0.564 62.469 63.100 -0.111 0.000 0.862 261 P CB 0.880 32.655 31.700 0.124 0.000 1.153 262 Y N -0.229 120.149 120.300 0.130 0.000 2.349 262 Y HA 0.402 4.951 4.550 -0.001 0.000 0.324 262 Y C 0.492 176.471 175.900 0.132 0.000 1.005 262 Y CA -0.614 57.567 58.100 0.136 0.000 1.240 262 Y CB 1.634 40.165 38.460 0.118 0.000 1.117 262 Y HN 0.171 nan 8.280 nan 0.000 0.463 263 V N -0.516 119.554 119.914 0.259 0.000 3.158 263 V HA 0.912 5.031 4.120 -0.001 0.000 0.315 263 V C -0.321 175.881 176.094 0.181 0.000 1.148 263 V CA -1.173 61.254 62.300 0.211 0.000 1.042 263 V CB 1.892 33.863 31.823 0.247 0.000 1.101 263 V HN 0.575 nan 8.190 nan 0.000 0.448 264 S N 0.946 116.732 115.700 0.143 0.000 2.521 264 S HA 0.739 5.208 4.470 -0.001 0.000 0.295 264 S C -0.624 174.048 174.600 0.119 0.000 1.098 264 S CA -0.829 57.439 58.200 0.113 0.000 0.999 264 S CB 1.236 64.485 63.200 0.081 0.000 1.034 264 S HN 0.827 nan 8.310 nan 0.000 0.483 265 L N 3.188 124.482 121.223 0.119 0.000 2.417 265 L HA 0.446 4.785 4.340 -0.001 0.000 0.268 265 L C -1.681 175.236 176.870 0.079 0.000 1.158 265 L CA -1.546 53.382 54.840 0.146 0.000 0.819 265 L CB -0.120 42.013 42.059 0.122 0.000 1.112 265 L HN 0.543 nan 8.230 nan 0.000 0.458 266 P HA 0.220 nan 4.420 nan 0.000 0.279 266 P C 0.794 178.094 177.300 0.001 0.000 1.252 266 P CA -0.665 62.436 63.100 0.002 0.000 0.811 266 P CB 1.747 33.422 31.700 -0.042 0.000 1.035 267 I N 1.459 122.032 120.570 0.005 0.000 2.142 267 I HA -0.195 3.975 4.170 -0.001 0.000 0.240 267 I C 1.677 177.809 176.117 0.025 0.000 1.078 267 I CA 1.791 63.100 61.300 0.016 0.000 1.343 267 I CB -1.245 36.765 38.000 0.017 0.000 1.046 267 I HN 0.487 nan 8.210 nan 0.000 0.405 268 D N 0.323 120.736 120.400 0.021 0.000 2.392 268 D HA -0.093 4.547 4.640 -0.001 0.000 0.228 268 D C 1.645 177.989 176.300 0.072 0.000 1.003 268 D CA 0.841 54.870 54.000 0.050 0.000 0.917 268 D CB -0.284 40.561 40.800 0.074 0.000 0.890 268 D HN 0.401 nan 8.370 nan 0.000 0.532 269 S N 0.063 115.774 115.700 0.020 0.000 2.593 269 S HA 0.092 4.561 4.470 -0.001 0.000 0.217 269 S C 0.906 175.701 174.600 0.323 0.000 0.966 269 S CA -0.495 57.827 58.200 0.204 0.000 0.914 269 S CB -0.372 62.902 63.200 0.122 0.000 0.776 269 S HN 0.237 nan 8.310 nan 0.000 0.523 270 I N 2.518 123.188 120.570 0.165 0.000 2.390 270 I HA 0.402 4.571 4.170 -0.001 0.000 0.283 270 I C -3.007 173.179 176.117 0.114 0.000 1.016 270 I CA -2.713 58.664 61.300 0.128 0.000 1.151 270 I CB 1.670 39.700 38.000 0.051 0.000 1.293 270 I HN -0.132 nan 8.210 nan 0.000 0.458 271 P HA 0.158 nan 4.420 nan 0.000 0.270 271 P C 0.843 178.173 177.300 0.051 0.000 1.242 271 P CA 0.354 63.504 63.100 0.082 0.000 0.768 271 P CB 0.754 32.505 31.700 0.084 0.000 0.820 272 G N 2.405 111.225 108.800 0.034 0.000 2.160 272 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.244 272 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.244 272 G C 0.500 175.413 174.900 0.021 0.000 1.022 272 G CA -0.255 44.858 45.100 0.021 0.000 0.741 272 G HN 0.853 nan 8.290 nan 0.000 0.508 273 G N -1.160 107.656 108.800 0.027 0.000 2.502 273 G HA2 0.773 4.732 3.960 -0.001 0.000 0.305 273 G HA3 0.773 4.732 3.960 -0.001 0.000 0.305 273 G C -0.111 174.799 174.900 0.017 0.000 1.190 273 G CA 0.547 45.660 45.100 0.021 0.000 0.933 273 G HN 1.436 nan 8.290 nan 0.000 0.503 274 S N -0.688 115.019 115.700 0.013 0.000 2.537 274 S HA 0.225 4.694 4.470 -0.001 0.000 0.271 274 S C 0.562 175.167 174.600 0.009 0.000 1.148 274 S CA -0.608 57.599 58.200 0.011 0.000 0.868 274 S CB 1.509 64.713 63.200 0.008 0.000 1.115 274 S HN 0.603 nan 8.310 nan 0.000 0.461 275 I N 3.639 124.215 120.570 0.009 0.000 2.850 275 I HA 0.082 4.251 4.170 -0.001 0.000 0.266 275 I C 1.296 177.416 176.117 0.006 0.000 1.257 275 I CA 1.365 62.670 61.300 0.008 0.000 1.465 275 I CB -0.180 37.825 38.000 0.008 0.000 1.091 275 I HN 0.729 nan 8.210 nan 0.000 0.467 276 L N -0.521 120.704 121.223 0.005 0.000 2.592 276 L HA 0.106 4.446 4.340 -0.001 0.000 0.227 276 L C 0.655 177.526 176.870 0.002 0.000 1.127 276 L CA 0.479 55.321 54.840 0.003 0.000 0.884 276 L CB -0.360 41.701 42.059 0.003 0.000 1.065 276 L HN 0.267 nan 8.230 nan 0.000 0.457 277 T N -4.399 110.156 114.554 0.002 0.000 3.416 277 T HA 0.270 4.619 4.350 -0.001 0.000 0.245 277 T C -2.035 172.665 174.700 -0.000 0.000 1.081 277 T CA -1.261 60.840 62.100 0.001 0.000 1.190 277 T CB 0.403 69.271 68.868 0.001 0.000 1.068 277 T HN -0.114 nan 8.240 nan 0.000 0.580 278 P HA -0.191 nan 4.420 nan 0.000 0.214 278 P C 1.283 178.581 177.300 -0.003 0.000 1.163 278 P CA 1.746 64.847 63.100 0.001 0.000 0.889 278 P CB 0.038 31.739 31.700 0.002 0.000 0.790 279 D N -0.885 119.512 120.400 -0.005 0.000 2.162 279 D HA -0.127 4.512 4.640 -0.001 0.000 0.203 279 D C 1.917 178.210 176.300 -0.012 0.000 0.967 279 D CA 0.637 54.632 54.000 -0.009 0.000 0.840 279 D CB -0.732 40.063 40.800 -0.009 0.000 0.972 279 D HN -0.010 nan 8.370 nan 0.000 0.482 280 K N 0.345 120.739 120.400 -0.010 0.000 2.103 280 K HA -0.196 4.123 4.320 -0.001 0.000 0.207 280 K C 1.050 177.643 176.600 -0.012 0.000 1.048 280 K CA 1.636 57.917 56.287 -0.011 0.000 0.930 280 K CB -0.108 32.388 32.500 -0.007 0.000 0.716 280 K HN 0.137 nan 8.250 nan 0.000 0.444 281 D N 0.474 120.869 120.400 -0.008 0.000 2.123 281 D HA -0.195 4.444 4.640 -0.001 0.000 0.196 281 D C 1.962 178.250 176.300 -0.020 0.000 0.992 281 D CA 1.119 55.115 54.000 -0.007 0.000 0.833 281 D CB -0.062 40.737 40.800 -0.002 0.000 0.954 281 D HN 0.194 nan 8.370 nan 0.000 0.455 282 M N 0.739 120.325 119.600 -0.024 0.000 2.059 282 M HA -0.095 4.384 4.480 -0.001 0.000 0.259 282 M C 2.033 178.304 176.300 -0.049 0.000 1.072 282 M CA 1.298 56.574 55.300 -0.039 0.000 1.117 282 M CB -1.243 31.338 32.600 -0.031 0.000 1.320 282 M HN 0.086 nan 8.290 nan 0.000 0.408 283 E N 0.096 120.272 120.200 -0.040 0.000 2.267 283 E HA -0.168 4.182 4.350 -0.001 0.000 0.197 283 E C 2.027 178.600 176.600 -0.044 0.000 0.998 283 E CA 0.896 57.270 56.400 -0.045 0.000 0.830 283 E CB -0.268 29.410 29.700 -0.035 0.000 0.751 283 E HN 0.521 nan 8.360 nan 0.000 0.491 284 I N 0.647 121.197 120.570 -0.034 0.000 2.113 284 I HA -0.289 3.880 4.170 -0.001 0.000 0.238 284 I C 2.456 178.546 176.117 -0.045 0.000 1.070 284 I CA 0.873 62.159 61.300 -0.024 0.000 1.332 284 I CB -0.314 37.685 38.000 -0.002 0.000 1.044 284 I HN 0.141 nan 8.210 nan 0.000 0.402 285 M N 0.244 119.796 119.600 -0.080 0.000 2.149 285 M HA -0.240 4.239 4.480 -0.001 0.000 0.261 285 M C 2.181 178.392 176.300 -0.148 0.000 1.064 285 M CA 1.637 56.845 55.300 -0.154 0.000 1.102 285 M CB -1.387 31.081 32.600 -0.221 0.000 1.369 285 M HN 0.311 nan 8.290 nan 0.000 0.408 286 E N 0.086 120.214 120.200 -0.119 0.000 2.409 286 E HA -0.148 4.202 4.350 -0.001 0.000 0.198 286 E C 1.019 177.554 176.600 -0.109 0.000 1.024 286 E CA 0.669 56.995 56.400 -0.123 0.000 0.861 286 E CB 0.173 29.811 29.700 -0.103 0.000 0.788 286 E HN 0.414 nan 8.360 nan 0.000 0.521 287 N N -0.233 118.418 118.700 -0.081 0.000 2.184 287 N HA 0.135 4.875 4.740 -0.001 0.000 0.206 287 N C -0.545 174.938 175.510 -0.045 0.000 1.151 287 N CA 0.094 53.105 53.050 -0.064 0.000 0.878 287 N CB 0.704 39.164 38.487 -0.045 0.000 1.014 287 N HN 0.112 nan 8.380 nan 0.000 0.512 288 L N 0.897 122.097 121.223 -0.038 0.000 2.334 288 L HA 0.403 4.743 4.340 -0.001 0.000 0.275 288 L C 0.747 177.614 176.870 -0.004 0.000 1.036 288 L CA -0.744 54.101 54.840 0.008 0.000 0.807 288 L CB 1.499 43.607 42.059 0.081 0.000 1.231 288 L HN -0.034 nan 8.230 nan 0.000 0.438 289 T N -1.450 113.115 114.554 0.020 0.000 2.909 289 T HA 0.182 4.532 4.350 -0.001 0.000 0.289 289 T C 0.971 175.726 174.700 0.092 0.000 1.005 289 T CA -0.753 61.356 62.100 0.015 0.000 1.084 289 T CB 1.416 70.289 68.868 0.008 0.000 0.975 289 T HN 0.612 nan 8.240 nan 0.000 0.509 290 M N 2.847 122.499 119.600 0.086 0.000 2.147 290 M HA -0.080 4.399 4.480 -0.001 0.000 0.253 290 M C -1.421 175.017 176.300 0.231 0.000 1.075 290 M CA 1.796 57.210 55.300 0.191 0.000 1.085 290 M CB -2.129 30.544 32.600 0.120 0.000 1.305 290 M HN 0.541 nan 8.290 nan 0.000 0.409 291 P HA -0.207 nan 4.420 nan 0.000 0.214 291 P C 1.175 178.528 177.300 0.088 0.000 1.172 291 P CA 2.268 65.425 63.100 0.095 0.000 0.925 291 P CB -0.302 31.434 31.700 0.059 0.000 0.793 292 E N -1.873 118.381 120.200 0.090 0.000 2.070 292 E HA -0.248 4.101 4.350 -0.001 0.000 0.197 292 E C 1.946 178.605 176.600 0.098 0.000 1.004 292 E CA 1.236 57.681 56.400 0.074 0.000 0.805 292 E CB -0.738 29.004 29.700 0.070 0.000 0.744 292 E HN 0.292 nan 8.360 nan 0.000 0.451 293 W N 1.531 122.839 121.300 0.013 0.000 2.338 293 W HA -0.191 4.468 4.660 -0.001 0.000 0.304 293 W C 1.745 178.298 176.519 0.057 0.000 1.212 293 W CA 1.352 58.715 57.345 0.031 0.000 1.264 293 W CB -0.442 29.042 29.460 0.039 0.000 1.142 293 W HN -0.022 nan 8.180 nan 0.000 0.512 294 L N 0.275 121.390 121.223 -0.180 0.000 2.056 294 L HA -0.192 4.147 4.340 -0.001 0.000 0.207 294 L C 2.729 179.443 176.870 -0.260 0.000 1.078 294 L CA 1.934 56.584 54.840 -0.317 0.000 0.749 294 L CB -0.955 41.068 42.059 -0.060 0.000 0.901 294 L HN 0.004 nan 8.230 nan 0.000 0.433 295 E N 0.161 120.278 120.200 -0.139 0.000 2.031 295 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 295 E C 2.174 178.683 176.600 -0.150 0.000 0.994 295 E CA 1.164 57.499 56.400 -0.109 0.000 0.800 295 E CB 0.115 29.784 29.700 -0.051 0.000 0.752 295 E HN 0.390 nan 8.360 nan 0.000 0.447 296 K N -0.114 120.199 120.400 -0.146 0.000 2.097 296 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 296 K C 1.998 178.457 176.600 -0.234 0.000 1.049 296 K CA 0.940 57.145 56.287 -0.136 0.000 0.933 296 K CB -0.067 32.392 32.500 -0.068 0.000 0.717 296 K HN 0.226 nan 8.250 nan 0.000 0.442 297 M N -0.512 118.837 119.600 -0.419 0.000 2.492 297 M HA 0.028 4.507 4.480 -0.001 0.000 0.262 297 M C 0.850 176.746 176.300 -0.674 0.000 1.090 297 M CA 0.780 55.697 55.300 -0.639 0.000 1.110 297 M CB -0.353 31.603 32.600 -1.073 0.000 1.407 297 M HN 0.377 nan 8.290 nan 0.000 0.470 298 G N 1.434 109.981 108.800 -0.421 0.000 2.272 298 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.280 298 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.280 298 G C -0.838 173.946 174.900 -0.193 0.000 1.067 298 G CA -0.123 44.823 45.100 -0.257 0.000 0.902 298 G HN 0.402 nan 8.290 nan 0.000 0.500 299 Y N 0.260 120.457 120.300 -0.172 0.000 2.341 299 Y HA 0.458 5.008 4.550 -0.001 0.000 0.338 299 Y C 0.972 176.803 175.900 -0.114 0.000 0.965 299 Y CA -1.992 56.016 58.100 -0.153 0.000 1.108 299 Y CB 1.259 39.577 38.460 -0.237 0.000 1.180 299 Y HN 0.409 nan 8.280 nan 0.000 0.458 300 K N 0.601 121.060 120.400 0.098 0.000 2.355 300 K HA 0.302 4.621 4.320 -0.001 0.000 0.270 300 K C 0.507 177.134 176.600 0.045 0.000 1.003 300 K CA -0.366 55.949 56.287 0.046 0.000 0.957 300 K CB 1.026 33.544 32.500 0.030 0.000 0.939 300 K HN 0.536 nan 8.250 nan 0.000 0.482 301 S N 1.403 117.126 115.700 0.038 0.000 2.608 301 S HA 0.184 4.653 4.470 -0.001 0.000 0.261 301 S C 0.726 175.347 174.600 0.034 0.000 1.314 301 S CA -0.551 57.678 58.200 0.048 0.000 0.992 301 S CB 0.203 63.432 63.200 0.048 0.000 0.935 301 S HN 0.672 nan 8.310 nan 0.000 0.564 302 L N 1.269 122.517 121.223 0.041 0.000 3.154 302 L HA 0.126 4.466 4.340 -0.001 0.000 0.280 302 L C 2.178 179.063 176.870 0.025 0.000 1.134 302 L CA 0.296 55.150 54.840 0.023 0.000 1.037 302 L CB -0.292 41.778 42.059 0.019 0.000 1.571 302 L HN 0.709 nan 8.230 nan 0.000 0.576 303 S N 0.883 116.611 115.700 0.046 0.000 2.348 303 S HA 0.069 4.538 4.470 -0.001 0.000 0.219 303 S C 1.863 176.482 174.600 0.032 0.000 1.033 303 S CA 0.639 58.864 58.200 0.042 0.000 0.974 303 S CB -0.194 63.048 63.200 0.070 0.000 0.868 303 S HN 0.350 nan 8.310 nan 0.000 0.459 304 A N 3.237 126.081 122.820 0.040 0.000 5.081 304 A HA -0.323 3.996 4.320 -0.001 0.000 0.368 304 A C 0.626 178.228 177.584 0.029 0.000 1.534 304 A CA 2.111 54.169 52.037 0.033 0.000 0.697 304 A CB -1.930 17.085 19.000 0.025 0.000 1.537 304 A HN 0.660 nan 8.150 nan 0.000 0.423 305 N N 0.992 119.703 118.700 0.019 0.000 3.112 305 N HA 0.344 5.083 4.740 -0.001 0.000 0.270 305 N C 0.273 175.789 175.510 0.012 0.000 1.385 305 N CA 0.347 53.408 53.050 0.018 0.000 0.986 305 N CB 0.564 39.060 38.487 0.014 0.000 1.261 305 N HN 0.595 nan 8.380 nan 0.000 0.495 306 N N 0.619 119.328 118.700 0.016 0.000 2.653 306 N HA -0.277 4.463 4.740 -0.001 0.000 0.248 306 N C 0.647 176.144 175.510 -0.022 0.000 1.154 306 N CA 0.868 53.922 53.050 0.007 0.000 0.780 306 N CB -0.649 37.848 38.487 0.016 0.000 1.155 306 N HN 0.578 nan 8.380 nan 0.000 0.570 307 A N -1.159 121.645 122.820 -0.026 0.000 2.259 307 A HA 0.037 4.357 4.320 -0.001 0.000 0.212 307 A C 0.461 177.993 177.584 -0.088 0.000 1.178 307 A CA 0.509 52.519 52.037 -0.044 0.000 0.734 307 A CB 0.014 18.997 19.000 -0.028 0.000 0.774 307 A HN 0.184 nan 8.150 nan 0.000 0.481 308 L N 1.082 122.220 121.223 -0.142 0.000 2.287 308 L HA 0.300 4.640 4.340 -0.001 0.000 0.287 308 L C 0.525 177.144 176.870 -0.418 0.000 1.022 308 L CA -0.829 53.848 54.840 -0.271 0.000 0.814 308 L CB 1.231 43.091 42.059 -0.332 0.000 1.217 308 L HN 0.347 nan 8.230 nan 0.000 0.420 309 K N 2.853 123.044 120.400 -0.349 0.000 2.120 309 K HA 0.281 4.600 4.320 -0.001 0.000 0.245 309 K C -1.217 175.086 176.600 -0.496 0.000 1.024 309 K CA 0.137 56.247 56.287 -0.296 0.000 0.906 309 K CB 0.945 33.365 32.500 -0.133 0.000 1.051 309 K HN 0.253 nan 8.250 nan 0.000 0.491 310 Y N 0.000 120.270 120.300 -0.050 0.000 2.660 310 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 310 Y CA 0.000 58.068 58.100 -0.053 0.000 1.940 310 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 310 Y HN 0.000 nan 8.280 nan 0.000 0.758