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 1b9n_1_A DATA FIRST_RESID -2 DATA SEQUENCE SHXMQAEILL TLKLQQKLFA DPRRISLLKH IALSGSISQG AKDAGISYKS DATA SEQUENCE AWDAINEMNQ LSEHILVERA TXXXXXXGAV LTRYGQRLIQ LYDLLAQIQQ DATA SEQUENCE KAFDVLSDDD ALPLNSLLAA ISRFSLQTSA RNQWFGTITA RDHDDVQQHV DATA SEQUENCE DVLLADGKTR LKVAITAQSG ARLGLDEGKE VLILLKAPWV GITQDEAVAQ DATA SEQUENCE NADNQLPGII SHIERGAEQC EVLMALPDGQ TLCATVPVNE ATSLQQGQNV DATA SEQUENCE TAYFNADSVI IATLC 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.610 174.600 0.016 0.000 1.055 -2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 -2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 Q N 2.739 122.582 119.800 0.072 0.000 2.288 2 Q HA 0.790 5.129 4.340 -0.002 0.000 0.258 2 Q C -0.093 175.850 176.000 -0.094 0.000 0.957 2 Q CA 0.544 56.371 55.803 0.039 0.000 0.919 2 Q CB 1.835 30.580 28.738 0.012 0.000 1.185 2 Q HN 0.795 nan 8.270 nan 0.000 0.408 3 A N 3.556 126.216 122.820 -0.267 0.000 2.425 3 A HA 0.158 4.476 4.320 -0.002 0.000 0.249 3 A C -0.240 177.182 177.584 -0.271 0.000 1.084 3 A CA -0.291 51.432 52.037 -0.522 0.000 0.781 3 A CB 0.231 18.620 19.000 -1.019 0.000 1.019 3 A HN 0.793 nan 8.150 nan 0.000 0.490 4 E N 2.490 122.557 120.200 -0.222 0.000 2.167 4 E HA 0.341 4.690 4.350 -0.002 0.000 0.284 4 E C -0.893 175.621 176.600 -0.144 0.000 1.016 4 E CA -0.632 55.682 56.400 -0.144 0.000 0.817 4 E CB 0.391 30.031 29.700 -0.101 0.000 1.080 4 E HN 0.452 nan 8.360 nan 0.000 0.397 5 I N 6.375 126.873 120.570 -0.120 0.000 2.325 5 I HA 0.193 4.362 4.170 -0.002 0.000 0.291 5 I C -0.109 175.959 176.117 -0.082 0.000 1.019 5 I CA -0.607 60.623 61.300 -0.116 0.000 1.302 5 I CB 0.494 38.417 38.000 -0.127 0.000 1.401 5 I HN 0.559 nan 8.210 nan 0.000 0.485 6 L N 7.520 128.701 121.223 -0.069 0.000 2.342 6 L HA 0.549 4.888 4.340 -0.002 0.000 0.276 6 L C -0.481 176.365 176.870 -0.040 0.000 0.997 6 L CA -0.466 54.360 54.840 -0.024 0.000 0.838 6 L CB 1.442 43.496 42.059 -0.008 0.000 1.224 6 L HN 0.359 nan 8.230 nan 0.000 0.416 7 L N 2.631 123.824 121.223 -0.050 0.000 2.334 7 L HA 0.628 4.967 4.340 -0.002 0.000 0.276 7 L C -0.041 176.890 176.870 0.102 0.000 1.014 7 L CA -0.353 54.437 54.840 -0.085 0.000 0.815 7 L CB 2.295 44.109 42.059 -0.407 0.000 1.268 7 L HN 0.485 nan 8.230 nan 0.000 0.428 8 T N 3.764 118.361 114.554 0.072 0.000 2.809 8 T HA 0.528 4.877 4.350 -0.002 0.000 0.284 8 T C -0.226 174.545 174.700 0.119 0.000 0.992 8 T CA -0.494 61.675 62.100 0.113 0.000 0.957 8 T CB 1.032 69.945 68.868 0.074 0.000 0.942 8 T HN 0.264 nan 8.240 nan 0.000 0.439 9 L N 3.453 124.778 121.223 0.170 0.000 2.312 9 L HA 0.584 4.923 4.340 -0.002 0.000 0.281 9 L C 0.357 177.376 176.870 0.247 0.000 1.070 9 L CA -0.714 54.256 54.840 0.216 0.000 0.805 9 L CB 0.816 43.076 42.059 0.335 0.000 1.174 9 L HN 0.389 nan 8.230 nan 0.000 0.434 10 K N 4.115 124.635 120.400 0.201 0.000 2.371 10 K HA 0.721 5.040 4.320 -0.002 0.000 0.251 10 K C -1.310 175.363 176.600 0.123 0.000 0.934 10 K CA -0.684 55.707 56.287 0.174 0.000 0.798 10 K CB 2.855 35.417 32.500 0.104 0.000 1.204 10 K HN 0.439 nan 8.250 nan 0.000 0.427 11 L N 2.575 123.843 121.223 0.075 0.000 2.386 11 L HA 0.300 4.639 4.340 -0.002 0.000 0.271 11 L C -0.147 176.711 176.870 -0.020 0.000 0.993 11 L CA -0.555 54.260 54.840 -0.043 0.000 0.819 11 L CB 1.901 43.809 42.059 -0.251 0.000 1.294 11 L HN 0.759 nan 8.230 nan 0.000 0.414 12 Q N 1.947 121.735 119.800 -0.020 0.000 2.475 12 Q HA -0.332 4.007 4.340 -0.002 0.000 0.280 12 Q C 0.702 176.707 176.000 0.009 0.000 1.234 12 Q CA 0.922 56.719 55.803 -0.009 0.000 0.873 12 Q CB -1.490 27.237 28.738 -0.019 0.000 1.256 12 Q HN 0.922 nan 8.270 nan 0.000 0.475 13 Q N -2.838 116.973 119.800 0.019 0.000 2.374 13 Q HA -0.255 4.084 4.340 -0.002 0.000 0.218 13 Q C -0.283 175.740 176.000 0.037 0.000 0.691 13 Q CA 2.178 57.998 55.803 0.027 0.000 1.340 13 Q CB -1.462 27.288 28.738 0.020 0.000 1.498 13 Q HN 0.488 nan 8.270 nan 0.000 0.739 14 K N -0.416 120.013 120.400 0.049 0.000 2.340 14 K HA 0.816 5.134 4.320 -0.002 0.000 0.244 14 K C -0.183 176.479 176.600 0.103 0.000 0.973 14 K CA -0.901 55.424 56.287 0.065 0.000 0.828 14 K CB 1.716 34.252 32.500 0.061 0.000 1.226 14 K HN 0.583 nan 8.250 nan 0.000 0.437 15 L N 2.461 123.745 121.223 0.102 0.000 2.361 15 L HA 0.152 4.491 4.340 -0.002 0.000 0.278 15 L C 0.216 177.203 176.870 0.194 0.000 1.113 15 L CA 0.224 55.138 54.840 0.124 0.000 0.849 15 L CB -0.328 41.778 42.059 0.079 0.000 1.155 15 L HN 0.708 nan 8.230 nan 0.000 0.452 16 F N 5.087 125.060 119.950 0.038 0.000 2.287 16 F HA 0.639 5.167 4.527 0.002 0.000 0.276 16 F C 0.551 176.367 175.800 0.027 0.000 1.047 16 F CA 0.359 58.384 58.000 0.042 0.000 1.194 16 F CB -0.089 38.946 39.000 0.058 0.000 1.118 16 F HN 0.621 nan 8.300 nan 0.000 0.556 17 A N 0.845 123.511 122.820 -0.257 0.000 2.374 17 A HA 0.605 4.924 4.320 -0.002 0.000 0.305 17 A C -1.646 175.868 177.584 -0.115 0.000 1.053 17 A CA -0.265 51.536 52.037 -0.394 0.000 0.726 17 A CB 0.862 19.420 19.000 -0.736 0.000 1.229 17 A HN 0.443 nan 8.150 nan 0.000 0.431 18 D N 1.955 122.285 120.400 -0.117 0.000 2.614 18 D HA 0.565 5.204 4.640 -0.002 0.000 0.264 18 D C -2.517 173.732 176.300 -0.085 0.000 1.092 18 D CA -1.722 52.275 54.000 -0.004 0.000 1.071 18 D CB 0.217 41.019 40.800 0.004 0.000 1.443 18 D HN 0.080 nan 8.370 nan 0.000 0.528 19 P HA -0.170 nan 4.420 nan 0.000 0.215 19 P C 1.494 178.734 177.300 -0.099 0.000 1.157 19 P CA 1.878 64.965 63.100 -0.023 0.000 0.874 19 P CB 0.147 31.870 31.700 0.039 0.000 0.790 20 R N 0.034 120.492 120.500 -0.070 0.000 2.073 20 R HA -0.124 4.215 4.340 -0.002 0.000 0.234 20 R C 2.256 178.492 176.300 -0.107 0.000 1.134 20 R CA 1.582 57.642 56.100 -0.066 0.000 0.952 20 R CB -0.326 29.945 30.300 -0.047 0.000 0.850 20 R HN 0.071 nan 8.270 nan 0.000 0.433 21 R N 0.048 120.459 120.500 -0.148 0.000 2.075 21 R HA -0.044 4.295 4.340 -0.002 0.000 0.232 21 R C 2.355 178.499 176.300 -0.260 0.000 1.126 21 R CA 1.218 57.203 56.100 -0.190 0.000 0.963 21 R CB -0.205 29.969 30.300 -0.211 0.000 0.858 21 R HN 0.254 nan 8.270 nan 0.000 0.435 22 I N 0.386 120.732 120.570 -0.375 0.000 2.226 22 I HA -0.260 3.908 4.170 -0.002 0.000 0.245 22 I C 2.464 178.415 176.117 -0.277 0.000 1.100 22 I CA 1.344 62.373 61.300 -0.451 0.000 1.374 22 I CB -1.187 36.312 38.000 -0.834 0.000 1.057 22 I HN 0.154 nan 8.210 nan 0.000 0.413 23 S N 0.876 116.462 115.700 -0.190 0.000 2.370 23 S HA -0.197 4.271 4.470 -0.002 0.000 0.226 23 S C 2.055 176.663 174.600 0.014 0.000 1.033 23 S CA 1.398 59.552 58.200 -0.077 0.000 1.011 23 S CB -0.388 62.816 63.200 0.007 0.000 0.852 23 S HN 0.346 nan 8.310 nan 0.000 0.457 24 L N 1.810 123.013 121.223 -0.034 0.000 1.989 24 L HA -0.011 4.327 4.340 -0.002 0.000 0.211 24 L C 2.148 178.977 176.870 -0.069 0.000 1.071 24 L CA 1.888 56.707 54.840 -0.036 0.000 0.749 24 L CB -0.805 41.193 42.059 -0.101 0.000 0.890 24 L HN 0.408 nan 8.230 nan 0.000 0.431 25 L N -0.788 120.356 121.223 -0.132 0.000 2.131 25 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 25 L C 2.581 179.375 176.870 -0.128 0.000 1.092 25 L CA 1.477 56.234 54.840 -0.138 0.000 0.759 25 L CB -0.638 41.317 42.059 -0.172 0.000 0.903 25 L HN 0.308 nan 8.230 nan 0.000 0.435 26 K N -1.167 119.135 120.400 -0.162 0.000 2.103 26 K HA -0.109 4.210 4.320 -0.002 0.000 0.204 26 K C 2.115 178.598 176.600 -0.194 0.000 1.052 26 K CA 0.822 56.988 56.287 -0.201 0.000 0.945 26 K CB -0.132 32.191 32.500 -0.296 0.000 0.722 26 K HN 0.347 nan 8.250 nan 0.000 0.443 27 H N 0.616 119.637 119.070 -0.083 0.000 2.457 27 H HA -0.004 4.550 4.556 -0.002 0.000 0.294 27 H C 2.123 177.412 175.328 -0.065 0.000 1.064 27 H CA 0.988 56.997 56.048 -0.066 0.000 1.330 27 H CB 0.002 29.725 29.762 -0.064 0.000 1.395 27 H HN 0.158 nan 8.280 nan 0.000 0.541 28 I N 0.566 121.152 120.570 0.027 0.000 2.142 28 I HA -0.254 3.915 4.170 -0.002 0.000 0.240 28 I C 2.830 178.933 176.117 -0.023 0.000 1.078 28 I CA 1.050 62.337 61.300 -0.021 0.000 1.343 28 I CB -0.326 37.629 38.000 -0.076 0.000 1.046 28 I HN 0.139 nan 8.210 nan 0.000 0.405 29 A N 0.907 123.701 122.820 -0.044 0.000 1.917 29 A HA -0.201 4.118 4.320 -0.002 0.000 0.219 29 A C 2.291 179.857 177.584 -0.030 0.000 1.182 29 A CA 1.656 53.668 52.037 -0.042 0.000 0.633 29 A CB -0.958 18.005 19.000 -0.062 0.000 0.819 29 A HN 0.424 nan 8.150 nan 0.000 0.448 30 L N 0.030 121.234 121.223 -0.032 0.000 2.156 30 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 30 L C 2.780 179.657 176.870 0.011 0.000 1.095 30 L CA 1.568 56.398 54.840 -0.015 0.000 0.770 30 L CB -0.365 41.682 42.059 -0.020 0.000 0.914 30 L HN 0.622 nan 8.230 nan 0.000 0.439 31 S N -1.315 114.400 115.700 0.026 0.000 2.503 31 S HA 0.150 4.619 4.470 -0.002 0.000 0.217 31 S C 1.620 176.229 174.600 0.015 0.000 0.999 31 S CA 0.418 58.634 58.200 0.026 0.000 0.914 31 S CB 0.634 63.854 63.200 0.033 0.000 0.782 31 S HN 0.479 nan 8.310 nan 0.000 0.520 32 G N 1.045 109.850 108.800 0.009 0.000 2.162 32 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.260 32 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.260 32 G C 0.113 175.022 174.900 0.016 0.000 0.976 32 G CA 0.555 45.661 45.100 0.010 0.000 0.655 32 G HN 1.765 nan 8.290 nan 0.000 0.533 33 S N -1.354 114.354 115.700 0.014 0.000 2.550 33 S HA 0.720 5.189 4.470 -0.002 0.000 0.270 33 S C 1.028 175.634 174.600 0.010 0.000 1.145 33 S CA -0.369 57.846 58.200 0.025 0.000 0.852 33 S CB 1.247 64.467 63.200 0.034 0.000 1.119 33 S HN 0.275 nan 8.310 nan 0.000 0.465 34 I N 2.559 123.139 120.570 0.017 0.000 2.142 34 I HA -0.124 4.045 4.170 -0.002 0.000 0.240 34 I C 2.935 179.088 176.117 0.061 0.000 1.078 34 I CA 2.213 63.482 61.300 -0.052 0.000 1.343 34 I CB -2.114 35.813 38.000 -0.122 0.000 1.046 34 I HN 0.947 nan 8.210 nan 0.000 0.405 35 S N 0.702 116.514 115.700 0.186 0.000 2.368 35 S HA -0.256 4.213 4.470 -0.002 0.000 0.224 35 S C 1.974 176.609 174.600 0.058 0.000 1.029 35 S CA 1.230 59.532 58.200 0.169 0.000 0.988 35 S CB -0.547 62.660 63.200 0.011 0.000 0.838 35 S HN 0.379 nan 8.310 nan 0.000 0.462 36 Q N 2.046 121.862 119.800 0.027 0.000 2.119 36 Q HA 0.145 4.483 4.340 -0.002 0.000 0.201 36 Q C 2.138 178.131 176.000 -0.012 0.000 0.972 36 Q CA 1.780 57.584 55.803 0.002 0.000 0.847 36 Q CB -1.270 27.470 28.738 0.002 0.000 0.903 36 Q HN 0.610 nan 8.270 nan 0.000 0.433 37 G N -0.124 108.675 108.800 -0.002 0.000 2.422 37 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.218 37 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.218 37 G C 1.447 176.318 174.900 -0.049 0.000 1.146 37 G CA 0.903 46.003 45.100 -0.001 0.000 0.769 37 G HN 0.509 nan 8.290 nan 0.000 0.547 38 A N 0.646 123.441 122.820 -0.040 0.000 1.930 38 A HA 0.063 4.382 4.320 -0.002 0.000 0.217 38 A C 2.302 179.848 177.584 -0.064 0.000 1.175 38 A CA 1.854 53.862 52.037 -0.049 0.000 0.627 38 A CB -0.284 18.721 19.000 0.008 0.000 0.815 38 A HN 0.368 nan 8.150 nan 0.000 0.443 39 K N -0.339 120.032 120.400 -0.048 0.000 2.057 39 K HA -0.116 4.202 4.320 -0.002 0.000 0.206 39 K C 1.462 177.979 176.600 -0.139 0.000 1.050 39 K CA 1.375 57.623 56.287 -0.065 0.000 0.935 39 K CB -0.197 32.279 32.500 -0.040 0.000 0.715 39 K HN 0.365 nan 8.250 nan 0.000 0.439 40 D N 0.764 121.043 120.400 -0.202 0.000 2.144 40 D HA -0.131 4.508 4.640 -0.002 0.000 0.199 40 D C 1.628 177.537 176.300 -0.650 0.000 0.984 40 D CA 1.207 54.971 54.000 -0.394 0.000 0.834 40 D CB -0.118 40.420 40.800 -0.436 0.000 0.955 40 D HN 0.202 nan 8.370 nan 0.000 0.465 41 A N -0.261 122.232 122.820 -0.546 0.000 2.206 41 A HA 0.348 4.667 4.320 -0.002 0.000 0.211 41 A C 1.681 179.166 177.584 -0.165 0.000 1.158 41 A CA 1.170 53.003 52.037 -0.339 0.000 0.761 41 A CB -0.273 18.678 19.000 -0.082 0.000 0.801 41 A HN 0.276 nan 8.150 nan 0.000 0.473 42 G N -0.531 108.182 108.800 -0.145 0.000 2.149 42 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.235 42 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.235 42 G C 0.041 174.909 174.900 -0.052 0.000 1.018 42 G CA 0.338 45.388 45.100 -0.083 0.000 0.728 42 G HN 1.535 nan 8.290 nan 0.000 0.508 43 I N -2.226 118.314 120.570 -0.049 0.000 2.828 43 I HA 0.874 5.043 4.170 -0.002 0.000 0.302 43 I C 0.387 176.501 176.117 -0.005 0.000 1.101 43 I CA -0.642 60.641 61.300 -0.029 0.000 1.031 43 I CB 2.083 40.060 38.000 -0.038 0.000 1.231 43 I HN 0.374 nan 8.210 nan 0.000 0.427 44 S N 3.260 118.968 115.700 0.014 0.000 2.608 44 S HA 0.138 4.607 4.470 -0.002 0.000 0.261 44 S C 0.829 175.477 174.600 0.080 0.000 1.314 44 S CA -0.067 58.169 58.200 0.059 0.000 0.992 44 S CB 0.637 63.874 63.200 0.062 0.000 0.935 44 S HN 0.826 nan 8.310 nan 0.000 0.564 45 Y N 1.741 122.054 120.300 0.021 0.000 2.145 45 Y HA -0.120 4.429 4.550 -0.001 0.000 0.286 45 Y C 2.519 178.490 175.900 0.118 0.000 1.145 45 Y CA 2.309 60.441 58.100 0.054 0.000 1.148 45 Y CB -0.408 38.097 38.460 0.076 0.000 0.981 45 Y HN 0.886 nan 8.280 nan 0.000 0.507 46 K N -0.611 119.829 120.400 0.067 0.000 2.057 46 K HA -0.131 4.188 4.320 -0.002 0.000 0.206 46 K C 2.092 178.691 176.600 -0.002 0.000 1.050 46 K CA 1.808 58.108 56.287 0.022 0.000 0.935 46 K CB -0.317 32.235 32.500 0.086 0.000 0.715 46 K HN 0.260 nan 8.250 nan 0.000 0.439 47 S N 0.581 116.280 115.700 -0.000 0.000 2.423 47 S HA -0.038 4.431 4.470 -0.002 0.000 0.231 47 S C 1.919 176.488 174.600 -0.051 0.000 1.014 47 S CA 0.796 58.990 58.200 -0.011 0.000 0.965 47 S CB -0.101 63.093 63.200 -0.009 0.000 0.785 47 S HN 0.518 nan 8.310 nan 0.000 0.495 48 A N 0.748 123.502 122.820 -0.109 0.000 1.858 48 A HA -0.111 4.207 4.320 -0.002 0.000 0.216 48 A C 1.838 179.272 177.584 -0.251 0.000 1.190 48 A CA 1.155 53.067 52.037 -0.209 0.000 0.617 48 A CB -1.016 17.823 19.000 -0.268 0.000 0.827 48 A HN 0.680 nan 8.150 nan 0.000 0.443 49 W N 0.231 121.373 121.300 -0.264 0.000 2.436 49 W HA -0.081 4.578 4.660 -0.003 0.000 0.284 49 W C 1.721 178.168 176.519 -0.119 0.000 1.225 49 W CA 0.701 57.918 57.345 -0.214 0.000 1.271 49 W CB 0.080 29.355 29.460 -0.309 0.000 1.114 49 W HN 0.352 nan 8.180 nan 0.000 0.559 50 D N -0.034 120.448 120.400 0.137 0.000 2.117 50 D HA -0.184 4.455 4.640 -0.002 0.000 0.197 50 D C 2.197 178.539 176.300 0.069 0.000 0.987 50 D CA 1.826 55.881 54.000 0.092 0.000 0.829 50 D CB -0.852 39.976 40.800 0.048 0.000 0.961 50 D HN 0.123 nan 8.370 nan 0.000 0.460 51 A N 0.701 123.530 122.820 0.016 0.000 1.877 51 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 51 A C 2.399 179.993 177.584 0.016 0.000 1.186 51 A CA 1.053 53.088 52.037 -0.003 0.000 0.620 51 A CB -0.773 18.191 19.000 -0.059 0.000 0.822 51 A HN 0.194 nan 8.150 nan 0.000 0.443 52 I N 0.169 120.731 120.570 -0.013 0.000 2.226 52 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 52 I C 2.143 178.349 176.117 0.148 0.000 1.100 52 I CA 1.204 62.511 61.300 0.011 0.000 1.374 52 I CB -0.504 37.396 38.000 -0.167 0.000 1.057 52 I HN 0.300 nan 8.210 nan 0.000 0.413 53 N N 0.598 119.436 118.700 0.231 0.000 2.149 53 N HA -0.239 4.500 4.740 -0.002 0.000 0.188 53 N C 1.804 177.396 175.510 0.136 0.000 1.019 53 N CA 1.327 54.495 53.050 0.196 0.000 0.857 53 N CB -0.287 38.299 38.487 0.165 0.000 0.997 53 N HN 0.477 nan 8.380 nan 0.000 0.426 54 E N 0.404 120.676 120.200 0.120 0.000 2.106 54 E HA -0.062 4.287 4.350 -0.002 0.000 0.192 54 E C 1.895 178.596 176.600 0.169 0.000 0.984 54 E CA 0.646 57.116 56.400 0.118 0.000 0.806 54 E CB 0.092 29.851 29.700 0.100 0.000 0.750 54 E HN 0.307 nan 8.360 nan 0.000 0.458 55 M N 0.438 120.155 119.600 0.195 0.000 2.175 55 M HA -0.128 4.351 4.480 -0.002 0.000 0.264 55 M C 1.877 178.373 176.300 0.326 0.000 1.063 55 M CA 0.848 56.360 55.300 0.352 0.000 1.119 55 M CB -0.176 32.558 32.600 0.224 0.000 1.377 55 M HN 0.037 nan 8.290 nan 0.000 0.415 56 N N 0.296 119.122 118.700 0.210 0.000 2.069 56 N HA -0.196 4.543 4.740 -0.002 0.000 0.191 56 N C 1.667 177.233 175.510 0.094 0.000 1.031 56 N CA 1.157 54.300 53.050 0.156 0.000 0.852 56 N CB -0.505 38.063 38.487 0.134 0.000 1.018 56 N HN 0.341 nan 8.380 nan 0.000 0.423 57 Q N 0.740 120.592 119.800 0.087 0.000 2.079 57 Q HA -0.009 4.330 4.340 -0.002 0.000 0.200 57 Q C 2.181 178.189 176.000 0.013 0.000 0.974 57 Q CA 0.848 56.675 55.803 0.040 0.000 0.840 57 Q CB -0.209 28.555 28.738 0.044 0.000 0.898 57 Q HN 0.400 nan 8.270 nan 0.000 0.430 58 L N 0.536 121.773 121.223 0.025 0.000 2.046 58 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 58 L C 2.491 179.266 176.870 -0.160 0.000 1.077 58 L CA 1.602 56.406 54.840 -0.061 0.000 0.747 58 L CB -0.560 41.460 42.059 -0.065 0.000 0.896 58 L HN 0.210 nan 8.230 nan 0.000 0.432 59 S N -1.330 114.287 115.700 -0.137 0.000 2.496 59 S HA -0.071 4.398 4.470 -0.002 0.000 0.224 59 S C 0.762 175.343 174.600 -0.031 0.000 0.996 59 S CA 0.280 58.388 58.200 -0.153 0.000 0.927 59 S CB -0.072 63.134 63.200 0.011 0.000 0.774 59 S HN 0.497 nan 8.310 nan 0.000 0.524 60 E N -0.119 120.045 120.200 -0.059 0.000 2.868 60 E HA -0.199 4.150 4.350 -0.002 0.000 0.278 60 E C -0.544 175.883 176.600 -0.289 0.000 1.009 60 E CA 0.794 57.111 56.400 -0.138 0.000 0.856 60 E CB -1.874 27.732 29.700 -0.157 0.000 1.428 60 E HN 0.782 nan 8.360 nan 0.000 0.423 61 H N -1.267 117.643 119.070 -0.267 0.000 2.906 61 H HA 0.553 5.108 4.556 -0.001 0.000 0.337 61 H C -0.110 175.145 175.328 -0.122 0.000 1.257 61 H CA -0.807 55.049 56.048 -0.319 0.000 1.192 61 H CB 0.869 30.123 29.762 -0.846 0.000 1.912 61 H HN -0.095 nan 8.280 nan 0.000 0.573 62 I N 2.137 122.763 120.570 0.092 0.000 2.377 62 I HA 0.043 4.212 4.170 -0.002 0.000 0.293 62 I C 0.602 176.830 176.117 0.186 0.000 0.987 62 I CA -0.239 61.135 61.300 0.123 0.000 1.185 62 I CB 1.518 39.578 38.000 0.100 0.000 1.341 62 I HN 0.534 nan 8.210 nan 0.000 0.455 63 L N 5.431 126.767 121.223 0.189 0.000 2.408 63 L HA 0.262 4.601 4.340 -0.002 0.000 0.215 63 L C 0.353 177.284 176.870 0.103 0.000 1.081 63 L CA 0.911 55.868 54.840 0.196 0.000 0.840 63 L CB 0.384 42.537 42.059 0.157 0.000 1.002 63 L HN 0.273 nan 8.230 nan 0.000 0.468 64 V N 0.337 120.299 119.914 0.079 0.000 2.760 64 V HA 0.382 4.501 4.120 -0.002 0.000 0.309 64 V C -0.519 175.625 176.094 0.084 0.000 1.077 64 V CA -0.733 61.588 62.300 0.035 0.000 0.910 64 V CB 2.615 34.402 31.823 -0.060 0.000 1.008 64 V HN 0.341 nan 8.190 nan 0.000 0.424 65 E N 3.302 123.549 120.200 0.078 0.000 2.413 65 E HA 0.568 4.917 4.350 -0.002 0.000 0.277 65 E C -0.829 175.825 176.600 0.091 0.000 0.958 65 E CA -1.159 55.302 56.400 0.102 0.000 0.779 65 E CB 2.221 31.973 29.700 0.087 0.000 1.278 65 E HN 0.527 nan 8.360 nan 0.000 0.456 66 R N 1.035 121.597 120.500 0.104 0.000 2.522 66 R HA 0.291 4.629 4.340 -0.002 0.000 0.284 66 R C -0.444 175.893 176.300 0.063 0.000 1.032 66 R CA 0.352 56.506 56.100 0.090 0.000 1.049 66 R CB 0.499 30.854 30.300 0.091 0.000 0.956 66 R HN 0.594 nan 8.270 nan 0.000 0.422 67 A N 4.003 126.854 122.820 0.052 0.000 2.492 67 A HA 0.372 4.691 4.320 -0.002 0.000 0.254 67 A C 0.580 178.185 177.584 0.035 0.000 1.091 67 A CA 0.505 52.565 52.037 0.039 0.000 0.768 67 A CB 0.191 19.210 19.000 0.032 0.000 1.028 67 A HN 0.976 nan 8.150 nan 0.000 0.498 76 A N 0.812 123.658 122.820 0.043 0.000 2.355 76 A HA 0.990 5.309 4.320 -0.002 0.000 0.324 76 A C 0.153 177.748 177.584 0.018 0.000 1.117 76 A CA -0.313 51.748 52.037 0.038 0.000 0.785 76 A CB 1.772 20.786 19.000 0.023 0.000 1.254 76 A HN 2.261 nan 8.150 nan 0.000 0.453 77 V N -0.187 119.739 119.914 0.020 0.000 3.001 77 V HA 0.768 4.887 4.120 -0.002 0.000 0.314 77 V C -0.636 175.463 176.094 0.009 0.000 1.099 77 V CA -1.193 61.114 62.300 0.011 0.000 0.989 77 V CB 1.298 33.132 31.823 0.018 0.000 1.040 77 V HN 0.690 nan 8.190 nan 0.000 0.434 78 L N 3.353 124.575 121.223 -0.002 0.000 2.426 78 L HA 0.484 4.822 4.340 -0.002 0.000 0.271 78 L C 1.216 178.103 176.870 0.029 0.000 1.169 78 L CA 1.051 55.892 54.840 0.002 0.000 0.836 78 L CB 0.919 42.964 42.059 -0.023 0.000 1.112 78 L HN 1.192 nan 8.230 nan 0.000 0.465 79 T N 0.339 114.929 114.554 0.060 0.000 2.771 79 T HA 0.249 4.598 4.350 -0.002 0.000 0.290 79 T C 1.360 176.105 174.700 0.075 0.000 1.005 79 T CA -0.341 61.808 62.100 0.082 0.000 0.944 79 T CB 0.517 69.462 68.868 0.129 0.000 1.147 79 T HN 0.627 nan 8.240 nan 0.000 0.534 80 R N -0.597 119.956 120.500 0.087 0.000 2.096 80 R HA -0.227 4.111 4.340 -0.002 0.000 0.240 80 R C 2.154 178.503 176.300 0.083 0.000 1.139 80 R CA 1.835 57.981 56.100 0.076 0.000 0.952 80 R CB -0.923 29.430 30.300 0.089 0.000 0.854 80 R HN 0.772 nan 8.270 nan 0.000 0.436 81 Y N 0.819 121.124 120.300 0.008 0.000 2.242 81 Y HA -0.024 4.526 4.550 -0.001 0.000 0.291 81 Y C 2.246 178.127 175.900 -0.032 0.000 1.137 81 Y CA 1.832 59.906 58.100 -0.043 0.000 1.181 81 Y CB -0.681 37.738 38.460 -0.068 0.000 0.989 81 Y HN 0.253 nan 8.280 nan 0.000 0.527 82 G N -0.466 108.374 108.800 0.067 0.000 2.446 82 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.217 82 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.217 82 G C 1.452 176.273 174.900 -0.131 0.000 1.168 82 G CA 0.976 46.054 45.100 -0.035 0.000 0.771 82 G HN 0.484 nan 8.290 nan 0.000 0.551 83 Q N -0.576 119.172 119.800 -0.087 0.000 2.124 83 Q HA -0.019 4.320 4.340 -0.002 0.000 0.202 83 Q C 2.629 178.554 176.000 -0.124 0.000 0.977 83 Q CA 0.935 56.684 55.803 -0.090 0.000 0.850 83 Q CB -0.112 28.597 28.738 -0.048 0.000 0.901 83 Q HN 0.426 nan 8.270 nan 0.000 0.429 84 R N 0.394 120.790 120.500 -0.173 0.000 2.090 84 R HA -0.122 4.217 4.340 -0.002 0.000 0.228 84 R C 2.204 178.354 176.300 -0.251 0.000 1.110 84 R CA 0.683 56.669 56.100 -0.190 0.000 0.973 84 R CB -0.080 30.096 30.300 -0.206 0.000 0.869 84 R HN 0.205 nan 8.270 nan 0.000 0.440 85 L N 0.957 121.945 121.223 -0.391 0.000 2.027 85 L HA -0.075 4.264 4.340 -0.002 0.000 0.206 85 L C 1.881 178.653 176.870 -0.163 0.000 1.074 85 L CA 1.650 56.300 54.840 -0.317 0.000 0.745 85 L CB -0.348 41.479 42.059 -0.387 0.000 0.898 85 L HN 0.176 nan 8.230 nan 0.000 0.433 86 I N -0.558 119.909 120.570 -0.171 0.000 2.226 86 I HA -0.308 3.860 4.170 -0.002 0.000 0.245 86 I C 2.566 178.660 176.117 -0.038 0.000 1.100 86 I CA 1.495 62.722 61.300 -0.121 0.000 1.374 86 I CB -0.268 37.652 38.000 -0.133 0.000 1.057 86 I HN 0.437 nan 8.210 nan 0.000 0.413 87 Q N 1.209 120.975 119.800 -0.056 0.000 2.050 87 Q HA -0.234 4.105 4.340 -0.002 0.000 0.202 87 Q C 2.131 178.126 176.000 -0.010 0.000 0.980 87 Q CA 1.824 57.608 55.803 -0.032 0.000 0.840 87 Q CB -0.388 28.323 28.738 -0.045 0.000 0.898 87 Q HN 0.485 nan 8.270 nan 0.000 0.424 88 L N -0.581 120.632 121.223 -0.017 0.000 2.046 88 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 88 L C 2.146 179.035 176.870 0.033 0.000 1.077 88 L CA 1.744 56.583 54.840 -0.001 0.000 0.747 88 L CB -0.636 41.417 42.059 -0.010 0.000 0.896 88 L HN 0.419 nan 8.230 nan 0.000 0.432 89 Y N 0.489 120.741 120.300 -0.080 0.000 2.128 89 Y HA -0.308 4.241 4.550 -0.003 0.000 0.284 89 Y C 2.173 178.031 175.900 -0.070 0.000 1.154 89 Y CA 2.244 60.299 58.100 -0.075 0.000 1.149 89 Y CB -0.239 38.159 38.460 -0.103 0.000 0.976 89 Y HN 0.308 nan 8.280 nan 0.000 0.505 90 D N -0.243 120.248 120.400 0.151 0.000 2.224 90 D HA -0.108 4.531 4.640 -0.002 0.000 0.205 90 D C 2.154 178.432 176.300 -0.036 0.000 0.965 90 D CA 1.014 55.050 54.000 0.058 0.000 0.852 90 D CB -0.157 40.674 40.800 0.052 0.000 0.947 90 D HN 0.405 nan 8.370 nan 0.000 0.494 91 L N -0.177 121.024 121.223 -0.037 0.000 2.131 91 L HA -0.014 4.325 4.340 -0.002 0.000 0.206 91 L C 2.371 179.195 176.870 -0.078 0.000 1.087 91 L CA 0.311 55.121 54.840 -0.050 0.000 0.767 91 L CB -0.101 41.941 42.059 -0.029 0.000 0.917 91 L HN 0.029 nan 8.230 nan 0.000 0.441 92 L N -0.329 120.835 121.223 -0.097 0.000 1.994 92 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 92 L C 2.882 179.649 176.870 -0.171 0.000 1.071 92 L CA 1.368 56.132 54.840 -0.127 0.000 0.745 92 L CB -0.581 41.385 42.059 -0.155 0.000 0.892 92 L HN 0.243 nan 8.230 nan 0.000 0.431 93 A N -0.556 122.119 122.820 -0.241 0.000 1.873 93 A HA -0.339 3.979 4.320 -0.002 0.000 0.218 93 A C 2.227 179.721 177.584 -0.151 0.000 1.193 93 A CA 2.165 54.068 52.037 -0.223 0.000 0.629 93 A CB -0.814 18.053 19.000 -0.222 0.000 0.826 93 A HN 0.557 nan 8.150 nan 0.000 0.447 94 Q N -0.451 119.272 119.800 -0.128 0.000 2.135 94 Q HA -0.183 4.156 4.340 -0.002 0.000 0.204 94 Q C 1.924 177.814 176.000 -0.183 0.000 0.981 94 Q CA 1.847 57.571 55.803 -0.132 0.000 0.856 94 Q CB -0.296 28.377 28.738 -0.108 0.000 0.902 94 Q HN 0.722 nan 8.270 nan 0.000 0.425 95 I N 0.778 121.248 120.570 -0.167 0.000 2.315 95 I HA -0.290 3.879 4.170 -0.002 0.000 0.248 95 I C 2.336 178.345 176.117 -0.180 0.000 1.117 95 I CA 0.889 62.069 61.300 -0.201 0.000 1.404 95 I CB -0.213 37.739 38.000 -0.079 0.000 1.071 95 I HN 0.283 nan 8.210 nan 0.000 0.419 96 Q N 0.175 119.906 119.800 -0.115 0.000 2.119 96 Q HA -0.265 4.074 4.340 -0.002 0.000 0.201 96 Q C 2.016 177.987 176.000 -0.049 0.000 0.972 96 Q CA 1.426 57.190 55.803 -0.065 0.000 0.847 96 Q CB -0.559 28.138 28.738 -0.068 0.000 0.903 96 Q HN 0.586 nan 8.270 nan 0.000 0.433 97 Q N 1.169 120.915 119.800 -0.091 0.000 2.050 97 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 97 Q C 1.832 177.796 176.000 -0.060 0.000 0.980 97 Q CA 1.501 57.273 55.803 -0.053 0.000 0.840 97 Q CB 0.144 28.828 28.738 -0.090 0.000 0.898 97 Q HN 0.263 nan 8.270 nan 0.000 0.424 98 K N -0.363 119.882 120.400 -0.258 0.000 2.097 98 K HA -0.074 4.245 4.320 -0.002 0.000 0.205 98 K C 2.042 178.489 176.600 -0.255 0.000 1.050 98 K CA 0.906 56.935 56.287 -0.431 0.000 0.938 98 K CB -0.127 31.652 32.500 -1.201 0.000 0.718 98 K HN 0.262 nan 8.250 nan 0.000 0.442 99 A N 1.020 123.750 122.820 -0.151 0.000 1.933 99 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 99 A C 1.967 179.605 177.584 0.089 0.000 1.175 99 A CA 1.190 53.295 52.037 0.113 0.000 0.628 99 A CB -0.659 18.416 19.000 0.125 0.000 0.814 99 A HN 0.336 nan 8.150 nan 0.000 0.444 100 F N 1.373 121.305 119.950 -0.030 0.000 2.075 100 F HA -0.193 4.333 4.527 -0.002 0.000 0.297 100 F C 1.798 177.592 175.800 -0.010 0.000 1.113 100 F CA 2.157 60.144 58.000 -0.022 0.000 1.218 100 F CB -0.273 38.703 39.000 -0.039 0.000 0.984 100 F HN 0.247 nan 8.300 nan 0.000 0.472 101 D N -0.066 120.348 120.400 0.023 0.000 2.190 101 D HA -0.176 4.463 4.640 -0.002 0.000 0.200 101 D C 2.524 178.776 176.300 -0.081 0.000 0.992 101 D CA 1.469 55.446 54.000 -0.040 0.000 0.854 101 D CB -0.619 40.198 40.800 0.028 0.000 0.936 101 D HN 0.248 nan 8.370 nan 0.000 0.462 102 V N 0.791 120.696 119.914 -0.015 0.000 2.358 102 V HA -0.195 3.923 4.120 -0.002 0.000 0.246 102 V C 2.439 178.471 176.094 -0.103 0.000 1.047 102 V CA 0.951 63.247 62.300 -0.006 0.000 1.035 102 V CB -0.376 31.511 31.823 0.106 0.000 0.658 102 V HN 0.140 nan 8.190 nan 0.000 0.452 103 L N 0.118 121.232 121.223 -0.182 0.000 2.042 103 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 103 L C 2.491 179.183 176.870 -0.296 0.000 1.076 103 L CA 2.364 57.057 54.840 -0.245 0.000 0.749 103 L CB -0.560 41.309 42.059 -0.315 0.000 0.893 103 L HN 0.299 nan 8.230 nan 0.000 0.432 104 S N -0.613 114.831 115.700 -0.426 0.000 2.383 104 S HA -0.125 4.344 4.470 -0.002 0.000 0.227 104 S C 1.516 176.017 174.600 -0.164 0.000 1.026 104 S CA 1.276 59.276 58.200 -0.334 0.000 0.981 104 S CB -0.365 62.619 63.200 -0.360 0.000 0.818 104 S HN 0.530 nan 8.310 nan 0.000 0.472 105 D N 0.278 120.602 120.400 -0.127 0.000 2.305 105 D HA 0.121 4.760 4.640 -0.002 0.000 0.206 105 D C 0.128 176.390 176.300 -0.063 0.000 0.974 105 D CA 0.420 54.377 54.000 -0.071 0.000 0.871 105 D CB -0.168 40.606 40.800 -0.043 0.000 0.947 105 D HN 0.142 nan 8.370 nan 0.000 0.516 106 D N 0.808 121.163 120.400 -0.076 0.000 10.873 106 D HA -0.138 4.501 4.640 -0.002 0.000 0.355 106 D C -0.842 175.424 176.300 -0.056 0.000 3.125 106 D CA 1.051 55.011 54.000 -0.066 0.000 2.637 106 D CB 0.276 41.041 40.800 -0.057 0.000 1.188 106 D HN 0.295 nan 8.370 nan 0.000 0.939 107 D N -1.006 119.357 120.400 -0.062 0.000 2.764 107 D HA 0.529 5.168 4.640 -0.002 0.000 0.293 107 D C -0.542 175.713 176.300 -0.075 0.000 1.287 107 D CA 0.025 53.986 54.000 -0.065 0.000 0.768 107 D CB 0.465 41.222 40.800 -0.071 0.000 1.288 107 D HN 0.428 nan 8.370 nan 0.000 0.426 108 A N -0.332 122.442 122.820 -0.075 0.000 2.308 108 A HA 0.347 4.666 4.320 -0.002 0.000 0.217 108 A C 0.485 178.002 177.584 -0.112 0.000 1.216 108 A CA -0.028 51.967 52.037 -0.070 0.000 0.864 108 A CB -0.319 18.656 19.000 -0.041 0.000 0.902 108 A HN 0.334 nan 8.150 nan 0.000 0.499 109 L N 1.053 122.164 121.223 -0.188 0.000 2.456 109 L HA 0.275 4.614 4.340 -0.002 0.000 0.272 109 L C -2.192 174.486 176.870 -0.319 0.000 1.189 109 L CA -1.507 53.098 54.840 -0.392 0.000 0.846 109 L CB -0.325 41.417 42.059 -0.529 0.000 1.111 109 L HN 0.039 nan 8.230 nan 0.000 0.475 110 P HA -0.063 nan 4.420 nan 0.000 0.264 110 P C 0.314 177.491 177.300 -0.205 0.000 1.183 110 P CA -0.141 62.839 63.100 -0.201 0.000 0.763 110 P CB 0.495 32.110 31.700 -0.142 0.000 0.807 111 L N 3.514 124.671 121.223 -0.111 0.000 2.529 111 L HA 0.062 4.401 4.340 -0.002 0.000 0.223 111 L C 1.472 178.325 176.870 -0.030 0.000 1.113 111 L CA 1.215 56.015 54.840 -0.066 0.000 0.861 111 L CB -1.006 41.030 42.059 -0.038 0.000 1.012 111 L HN 0.380 nan 8.230 nan 0.000 0.461 112 N N -2.313 116.372 118.700 -0.026 0.000 2.463 112 N HA -0.047 4.692 4.740 -0.002 0.000 0.181 112 N C 0.799 176.314 175.510 0.008 0.000 1.078 112 N CA 0.305 53.356 53.050 0.002 0.000 0.902 112 N CB -0.064 38.430 38.487 0.012 0.000 0.970 112 N HN 0.232 nan 8.380 nan 0.000 0.451 113 S N 0.539 116.229 115.700 -0.016 0.000 2.528 113 S HA 0.095 4.564 4.470 -0.002 0.000 0.277 113 S C 0.966 175.581 174.600 0.024 0.000 1.297 113 S CA -0.886 57.329 58.200 0.024 0.000 1.052 113 S CB 1.008 64.229 63.200 0.035 0.000 0.917 113 S HN 0.282 nan 8.310 nan 0.000 0.492 114 L N 5.667 126.924 121.223 0.056 0.000 2.056 114 L HA 0.101 4.439 4.340 -0.002 0.000 0.207 114 L C 2.019 178.926 176.870 0.062 0.000 1.078 114 L CA 1.768 56.641 54.840 0.056 0.000 0.749 114 L CB -1.152 40.941 42.059 0.057 0.000 0.901 114 L HN 0.841 nan 8.230 nan 0.000 0.433 115 L N 0.093 121.379 121.223 0.105 0.000 2.046 115 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 115 L C 2.484 179.425 176.870 0.117 0.000 1.077 115 L CA 2.143 57.061 54.840 0.130 0.000 0.747 115 L CB -1.060 41.108 42.059 0.182 0.000 0.896 115 L HN 0.275 nan 8.230 nan 0.000 0.432 116 A N -0.588 122.285 122.820 0.087 0.000 1.972 116 A HA -0.090 4.229 4.320 -0.002 0.000 0.219 116 A C 2.433 179.873 177.584 -0.240 0.000 1.169 116 A CA 1.708 53.661 52.037 -0.139 0.000 0.635 116 A CB -1.081 17.635 19.000 -0.474 0.000 0.810 116 A HN 0.606 nan 8.150 nan 0.000 0.446 117 A N -0.004 122.715 122.820 -0.169 0.000 1.873 117 A HA -0.053 4.266 4.320 -0.002 0.000 0.215 117 A C 2.087 179.574 177.584 -0.161 0.000 1.186 117 A CA 1.462 53.379 52.037 -0.200 0.000 0.616 117 A CB -0.581 18.473 19.000 0.090 0.000 0.823 117 A HN 0.469 nan 8.150 nan 0.000 0.442 118 I N -0.689 119.862 120.570 -0.031 0.000 2.163 118 I HA -0.246 3.922 4.170 -0.002 0.000 0.243 118 I C 2.853 178.943 176.117 -0.045 0.000 1.085 118 I CA 1.613 62.915 61.300 0.004 0.000 1.347 118 I CB -0.242 37.776 38.000 0.029 0.000 1.044 118 I HN 0.382 nan 8.210 nan 0.000 0.408 119 S N 0.487 116.147 115.700 -0.066 0.000 2.356 119 S HA -0.172 4.296 4.470 -0.002 0.000 0.223 119 S C 2.220 176.730 174.600 -0.150 0.000 1.032 119 S CA 1.370 59.533 58.200 -0.062 0.000 1.005 119 S CB -0.140 63.062 63.200 0.004 0.000 0.867 119 S HN 0.307 nan 8.310 nan 0.000 0.449 120 R N -0.814 119.468 120.500 -0.363 0.000 2.073 120 R HA 0.014 4.353 4.340 -0.002 0.000 0.229 120 R C 1.665 177.796 176.300 -0.283 0.000 1.120 120 R CA 1.415 57.216 56.100 -0.498 0.000 0.967 120 R CB -0.351 29.280 30.300 -1.115 0.000 0.862 120 R HN 0.457 nan 8.270 nan 0.000 0.436 121 F N -1.329 118.620 119.950 -0.001 0.000 2.717 121 F HA 0.231 4.757 4.527 -0.002 0.000 0.295 121 F C 2.103 177.902 175.800 -0.002 0.000 1.117 121 F CA -0.003 57.995 58.000 -0.004 0.000 1.361 121 F CB 0.154 39.150 39.000 -0.005 0.000 1.112 121 F HN -0.090 nan 8.300 nan 0.000 0.594 122 S N -0.897 114.881 115.700 0.131 0.000 3.186 122 S HA 0.223 4.692 4.470 -0.002 0.000 0.253 122 S C 0.048 174.671 174.600 0.040 0.000 1.071 122 S CA -0.153 58.098 58.200 0.084 0.000 0.796 122 S CB -0.567 62.680 63.200 0.079 0.000 0.818 122 S HN -0.028 nan 8.310 nan 0.000 0.498 123 L N 3.863 125.099 121.223 0.020 0.000 2.410 123 L HA 0.480 4.819 4.340 -0.002 0.000 0.273 123 L C -0.766 176.100 176.870 -0.005 0.000 1.144 123 L CA 0.628 55.471 54.840 0.005 0.000 0.863 123 L CB 0.738 42.797 42.059 -0.001 0.000 1.140 123 L HN 0.288 nan 8.230 nan 0.000 0.463 124 Q N 3.480 123.274 119.800 -0.010 0.000 2.356 124 Q HA 0.526 4.865 4.340 -0.002 0.000 0.270 124 Q C -0.507 175.472 176.000 -0.035 0.000 1.058 124 Q CA -0.401 55.388 55.803 -0.022 0.000 0.802 124 Q CB 2.185 30.913 28.738 -0.016 0.000 1.303 124 Q HN 0.798 nan 8.270 nan 0.000 0.444 125 T N -2.493 112.029 114.554 -0.053 0.000 2.930 125 T HA 0.381 4.730 4.350 -0.002 0.000 0.290 125 T C 0.938 175.588 174.700 -0.083 0.000 1.052 125 T CA -0.149 61.912 62.100 -0.065 0.000 1.017 125 T CB 1.156 69.981 68.868 -0.071 0.000 1.137 125 T HN 0.460 nan 8.240 nan 0.000 0.511 126 S N 0.740 116.388 115.700 -0.087 0.000 2.474 126 S HA 0.059 4.528 4.470 -0.002 0.000 0.235 126 S C 2.260 176.768 174.600 -0.155 0.000 0.997 126 S CA 0.481 58.617 58.200 -0.108 0.000 0.949 126 S CB -0.844 62.295 63.200 -0.102 0.000 0.766 126 S HN 1.039 nan 8.310 nan 0.000 0.517 127 A N 1.945 124.661 122.820 -0.173 0.000 2.067 127 A HA 0.017 4.336 4.320 -0.002 0.000 0.219 127 A C 1.640 179.082 177.584 -0.237 0.000 1.158 127 A CA 0.965 52.858 52.037 -0.240 0.000 0.661 127 A CB -0.394 18.463 19.000 -0.237 0.000 0.801 127 A HN 0.401 nan 8.150 nan 0.000 0.452 128 R N -2.015 118.375 120.500 -0.183 0.000 3.902 128 R HA -0.149 4.190 4.340 -0.002 0.000 0.445 128 R C -0.672 175.523 176.300 -0.175 0.000 0.709 128 R CA 1.538 57.547 56.100 -0.151 0.000 1.607 128 R CB -2.269 27.953 30.300 -0.130 0.000 2.233 128 R HN 0.634 nan 8.270 nan 0.000 0.430 129 N N 1.333 119.846 118.700 -0.311 0.000 2.362 129 N HA 0.245 4.984 4.740 -0.002 0.000 0.298 129 N C -0.427 174.745 175.510 -0.564 0.000 1.048 129 N CA -0.233 52.499 53.050 -0.530 0.000 0.858 129 N CB 1.889 39.779 38.487 -0.994 0.000 1.218 129 N HN 0.205 nan 8.380 nan 0.000 0.488 130 Q N 2.395 121.912 119.800 -0.472 0.000 3.712 130 Q HA 0.168 4.507 4.340 -0.002 0.000 0.242 130 Q C -1.471 174.540 176.000 0.018 0.000 0.837 130 Q CA -0.607 55.063 55.803 -0.221 0.000 0.826 130 Q CB 0.519 29.200 28.738 -0.095 0.000 1.529 130 Q HN 0.471 nan 8.270 nan 0.000 0.405 131 W N 1.307 122.604 121.300 -0.006 0.000 2.315 131 W HA 0.311 4.970 4.660 -0.002 0.000 0.316 131 W C 0.159 176.719 176.519 0.068 0.000 1.211 131 W CA -1.277 56.087 57.345 0.032 0.000 1.201 131 W CB 0.160 29.627 29.460 0.011 0.000 1.184 131 W HN 0.387 nan 8.180 nan 0.000 0.544 132 F N 2.226 122.287 119.950 0.186 0.000 2.418 132 F HA 0.644 5.169 4.527 -0.002 0.000 0.341 132 F C 0.605 176.466 175.800 0.101 0.000 1.120 132 F CA 0.544 58.601 58.000 0.095 0.000 1.232 132 F CB 0.790 39.812 39.000 0.036 0.000 1.175 132 F HN 0.347 nan 8.300 nan 0.000 0.569 133 G N 1.849 110.269 108.800 -0.633 0.000 2.495 133 G HA2 0.509 4.468 3.960 -0.002 0.000 0.294 133 G HA3 0.509 4.468 3.960 -0.002 0.000 0.294 133 G C -1.746 172.849 174.900 -0.509 0.000 1.397 133 G CA -0.465 44.426 45.100 -0.348 0.000 0.790 133 G HN 0.807 nan 8.290 nan 0.000 0.486 134 T N -0.999 113.422 114.554 -0.221 0.000 2.876 134 T HA 0.592 4.941 4.350 -0.002 0.000 0.289 134 T C -0.008 174.649 174.700 -0.072 0.000 1.014 134 T CA -0.762 61.243 62.100 -0.158 0.000 0.986 134 T CB 1.673 70.500 68.868 -0.068 0.000 1.021 134 T HN 0.501 nan 8.240 nan 0.000 0.458 135 I N 2.851 123.386 120.570 -0.058 0.000 2.741 135 I HA 0.142 4.311 4.170 -0.002 0.000 0.288 135 I C 1.034 177.142 176.117 -0.015 0.000 1.192 135 I CA 0.645 61.931 61.300 -0.024 0.000 1.426 135 I CB -0.033 37.955 38.000 -0.019 0.000 1.367 135 I HN 0.853 nan 8.210 nan 0.000 0.563 136 T N 5.063 119.614 114.554 -0.007 0.000 2.927 136 T HA 0.709 5.057 4.350 -0.002 0.000 0.286 136 T C -0.028 174.660 174.700 -0.019 0.000 1.040 136 T CA -0.493 61.601 62.100 -0.010 0.000 1.010 136 T CB 1.578 70.443 68.868 -0.006 0.000 1.177 136 T HN 0.733 nan 8.240 nan 0.000 0.546 137 A N 2.264 125.068 122.820 -0.028 0.000 2.531 137 A HA 0.366 4.685 4.320 -0.002 0.000 0.236 137 A C 0.550 178.085 177.584 -0.083 0.000 1.062 137 A CA -0.022 51.988 52.037 -0.046 0.000 0.760 137 A CB -0.204 18.770 19.000 -0.043 0.000 0.995 137 A HN 0.903 nan 8.150 nan 0.000 0.501 138 R N 1.790 122.219 120.500 -0.120 0.000 2.758 138 R HA 0.131 4.470 4.340 -0.002 0.000 0.263 138 R C -0.540 175.549 176.300 -0.352 0.000 1.010 138 R CA 0.357 56.297 56.100 -0.267 0.000 1.114 138 R CB 0.154 30.228 30.300 -0.376 0.000 0.985 138 R HN 0.704 nan 8.270 nan 0.000 0.439 139 D N -0.104 119.992 120.400 -0.506 0.000 2.427 139 D HA 0.042 4.681 4.640 -0.002 0.000 0.224 139 D C -0.641 175.510 176.300 -0.250 0.000 1.157 139 D CA -0.311 53.518 54.000 -0.285 0.000 0.828 139 D CB -0.293 40.438 40.800 -0.114 0.000 0.974 139 D HN 0.737 nan 8.370 nan 0.000 0.498 140 H N -3.323 115.773 119.070 0.043 0.000 3.038 140 H HA 0.401 4.956 4.556 -0.002 0.000 0.362 140 H C -0.055 175.280 175.328 0.011 0.000 1.167 140 H CA -0.878 55.188 56.048 0.030 0.000 1.197 140 H CB 0.578 30.369 29.762 0.048 0.000 1.840 140 H HN -0.391 nan 8.280 nan 0.000 0.540 141 D N 0.514 121.003 120.400 0.149 0.000 2.149 141 D HA -0.138 4.501 4.640 -0.002 0.000 0.198 141 D C 0.329 176.697 176.300 0.114 0.000 0.990 141 D CA 1.662 55.719 54.000 0.095 0.000 0.839 141 D CB -0.018 40.815 40.800 0.055 0.000 0.948 141 D HN 0.803 nan 8.370 nan 0.000 0.460 142 D N 0.557 121.033 120.400 0.128 0.000 2.399 142 D HA -0.028 4.610 4.640 -0.002 0.000 0.241 142 D C 0.006 176.346 176.300 0.065 0.000 1.133 142 D CA -0.250 53.778 54.000 0.045 0.000 0.890 142 D CB 1.205 41.988 40.800 -0.028 0.000 1.201 142 D HN -0.224 nan 8.370 nan 0.000 0.432 143 V N 2.488 122.403 119.914 0.001 0.000 2.498 143 V HA 0.207 4.326 4.120 -0.002 0.000 0.279 143 V C 0.540 176.565 176.094 -0.115 0.000 1.048 143 V CA -0.234 62.054 62.300 -0.020 0.000 0.967 143 V CB 0.676 32.485 31.823 -0.024 0.000 0.988 143 V HN 0.563 nan 8.190 nan 0.000 0.473 144 Q N 2.163 121.850 119.800 -0.189 0.000 2.484 144 Q HA 0.448 4.787 4.340 -0.002 0.000 0.285 144 Q C -0.912 174.972 176.000 -0.193 0.000 1.097 144 Q CA -0.884 54.795 55.803 -0.207 0.000 0.802 144 Q CB 2.269 30.850 28.738 -0.262 0.000 1.444 144 Q HN 0.571 nan 8.270 nan 0.000 0.429 145 Q N 2.784 122.547 119.800 -0.060 0.000 3.006 145 Q HA 0.131 4.469 4.340 -0.002 0.000 0.260 145 Q C -0.841 175.190 176.000 0.052 0.000 1.356 145 Q CA 0.104 55.889 55.803 -0.029 0.000 1.070 145 Q CB -0.191 28.544 28.738 -0.006 0.000 1.507 145 Q HN 0.566 nan 8.270 nan 0.000 0.568 146 H N -2.295 116.799 119.070 0.041 0.000 3.037 146 H HA 0.512 5.067 4.556 -0.002 0.000 0.336 146 H C -1.067 174.302 175.328 0.067 0.000 1.323 146 H CA -0.952 55.127 56.048 0.052 0.000 1.159 146 H CB 1.021 30.817 29.762 0.058 0.000 1.882 146 H HN 0.028 nan 8.280 nan 0.000 0.535 147 V N -0.500 119.544 119.914 0.216 0.000 2.850 147 V HA 0.524 4.643 4.120 -0.002 0.000 0.315 147 V C -0.487 175.767 176.094 0.267 0.000 1.064 147 V CA -0.832 61.562 62.300 0.157 0.000 0.979 147 V CB 1.659 33.526 31.823 0.074 0.000 1.039 147 V HN 0.790 nan 8.190 nan 0.000 0.452 148 D N 1.117 121.619 120.400 0.171 0.000 2.163 148 D HA 0.670 5.309 4.640 -0.002 0.000 0.248 148 D C -0.824 175.517 176.300 0.068 0.000 1.035 148 D CA -0.233 53.840 54.000 0.122 0.000 0.872 148 D CB 2.059 42.903 40.800 0.074 0.000 1.183 148 D HN 0.578 nan 8.370 nan 0.000 0.445 149 V N 2.680 122.634 119.914 0.066 0.000 2.531 149 V HA 0.318 4.437 4.120 -0.002 0.000 0.301 149 V C -0.325 175.794 176.094 0.041 0.000 1.034 149 V CA -0.836 61.493 62.300 0.048 0.000 0.865 149 V CB 1.569 33.437 31.823 0.075 0.000 0.995 149 V HN 0.428 nan 8.190 nan 0.000 0.424 150 L N 5.127 126.361 121.223 0.019 0.000 2.312 150 L HA 0.509 4.848 4.340 -0.002 0.000 0.281 150 L C 0.075 176.964 176.870 0.031 0.000 1.070 150 L CA -0.359 54.495 54.840 0.023 0.000 0.805 150 L CB 1.440 43.510 42.059 0.017 0.000 1.174 150 L HN 0.481 nan 8.230 nan 0.000 0.434 151 L N 2.017 123.263 121.223 0.039 0.000 2.505 151 L HA 0.215 4.554 4.340 -0.002 0.000 0.226 151 L C 1.478 178.400 176.870 0.087 0.000 1.211 151 L CA -0.141 54.732 54.840 0.054 0.000 0.828 151 L CB 0.309 42.363 42.059 -0.008 0.000 1.331 151 L HN 0.739 nan 8.230 nan 0.000 0.513 152 A N -0.107 122.784 122.820 0.120 0.000 2.235 152 A HA -0.090 4.229 4.320 -0.002 0.000 0.208 152 A C 1.227 178.847 177.584 0.061 0.000 1.172 152 A CA 0.806 52.927 52.037 0.140 0.000 0.786 152 A CB -0.766 18.315 19.000 0.134 0.000 0.804 152 A HN 0.851 nan 8.150 nan 0.000 0.479 153 D N -1.604 118.814 120.400 0.030 0.000 2.349 153 D HA 0.185 4.824 4.640 -0.002 0.000 0.224 153 D C 1.206 177.517 176.300 0.019 0.000 1.029 153 D CA 0.623 54.631 54.000 0.012 0.000 0.879 153 D CB -0.837 39.960 40.800 -0.005 0.000 0.906 153 D HN 0.540 nan 8.370 nan 0.000 0.528 154 G N -0.207 108.613 108.800 0.033 0.000 2.258 154 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.274 154 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.274 154 G C 0.926 175.835 174.900 0.014 0.000 1.021 154 G CA 1.215 46.332 45.100 0.028 0.000 0.798 154 G HN 0.878 nan 8.290 nan 0.000 0.507 155 K N -2.178 118.228 120.400 0.009 0.000 2.631 155 K HA 0.543 4.862 4.320 -0.002 0.000 0.200 155 K C 0.860 177.460 176.600 -0.001 0.000 1.481 155 K CA 1.342 57.630 56.287 0.002 0.000 1.087 155 K CB 0.186 32.685 32.500 -0.002 0.000 1.502 155 K HN 0.690 nan 8.250 nan 0.000 0.560 156 T N 2.119 116.670 114.554 -0.004 0.000 2.749 156 T HA 0.437 4.786 4.350 -0.002 0.000 0.295 156 T C -0.306 174.398 174.700 0.007 0.000 0.936 156 T CA -0.241 61.854 62.100 -0.009 0.000 1.060 156 T CB 0.878 69.728 68.868 -0.031 0.000 0.904 156 T HN 0.356 nan 8.240 nan 0.000 0.500 157 R N 3.111 123.618 120.500 0.011 0.000 2.474 157 R HA 0.696 5.035 4.340 -0.002 0.000 0.295 157 R C -0.809 175.514 176.300 0.038 0.000 0.980 157 R CA -0.609 55.504 56.100 0.023 0.000 0.934 157 R CB 0.618 30.922 30.300 0.007 0.000 1.101 157 R HN 0.563 nan 8.270 nan 0.000 0.469 158 L N 1.998 123.263 121.223 0.070 0.000 2.327 158 L HA 0.610 4.949 4.340 -0.002 0.000 0.258 158 L C -0.556 176.353 176.870 0.064 0.000 1.024 158 L CA -1.173 53.728 54.840 0.103 0.000 0.825 158 L CB 2.187 44.409 42.059 0.272 0.000 1.386 158 L HN 0.457 nan 8.230 nan 0.000 0.417 159 K N 0.732 121.142 120.400 0.016 0.000 2.316 159 K HA 0.744 5.063 4.320 -0.002 0.000 0.251 159 K C -1.595 175.045 176.600 0.066 0.000 0.934 159 K CA -0.643 55.633 56.287 -0.018 0.000 0.802 159 K CB 2.795 35.161 32.500 -0.224 0.000 1.171 159 K HN 0.286 nan 8.250 nan 0.000 0.426 160 V N 2.014 122.001 119.914 0.122 0.000 2.588 160 V HA 0.407 4.526 4.120 -0.002 0.000 0.304 160 V C -0.411 175.769 176.094 0.143 0.000 1.042 160 V CA -1.097 61.284 62.300 0.136 0.000 0.877 160 V CB 1.657 33.557 31.823 0.129 0.000 0.996 160 V HN 0.927 nan 8.190 nan 0.000 0.425 161 A N 5.625 128.510 122.820 0.107 0.000 2.409 161 A HA 0.830 5.149 4.320 -0.002 0.000 0.262 161 A C -0.491 177.134 177.584 0.068 0.000 1.113 161 A CA 0.074 52.171 52.037 0.101 0.000 0.790 161 A CB 0.239 19.274 19.000 0.057 0.000 1.046 161 A HN 1.024 nan 8.150 nan 0.000 0.496 162 I N 0.979 121.587 120.570 0.063 0.000 2.961 162 I HA 0.445 4.614 4.170 -0.002 0.000 0.303 162 I C 0.124 176.253 176.117 0.020 0.000 1.505 162 I CA -0.365 60.954 61.300 0.033 0.000 0.964 162 I CB 2.200 40.220 38.000 0.033 0.000 1.348 162 I HN 0.842 nan 8.210 nan 0.000 0.508 163 T N 1.957 116.516 114.554 0.008 0.000 2.862 163 T HA 0.622 4.971 4.350 -0.002 0.000 0.276 163 T C 0.981 175.678 174.700 -0.005 0.000 0.974 163 T CA 0.085 62.184 62.100 -0.001 0.000 0.966 163 T CB 1.585 70.452 68.868 -0.002 0.000 1.072 163 T HN 0.759 nan 8.240 nan 0.000 0.538 164 A N 0.229 123.043 122.820 -0.011 0.000 1.930 164 A HA 0.137 4.456 4.320 -0.002 0.000 0.217 164 A C 2.818 180.398 177.584 -0.007 0.000 1.175 164 A CA 2.042 54.071 52.037 -0.012 0.000 0.627 164 A CB -1.800 17.191 19.000 -0.015 0.000 0.815 164 A HN 1.139 nan 8.150 nan 0.000 0.443 165 Q N -0.239 119.557 119.800 -0.006 0.000 2.020 165 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 165 Q C 2.519 178.518 176.000 -0.002 0.000 0.982 165 Q CA 2.792 58.592 55.803 -0.004 0.000 0.838 165 Q CB -1.384 27.352 28.738 -0.003 0.000 0.899 165 Q HN 1.147 nan 8.270 nan 0.000 0.423 166 S N -0.676 115.023 115.700 -0.001 0.000 2.414 166 S HA 0.127 4.596 4.470 -0.002 0.000 0.227 166 S C 2.343 176.943 174.600 0.001 0.000 1.022 166 S CA 1.313 59.514 58.200 0.001 0.000 0.958 166 S CB -0.608 62.593 63.200 0.002 0.000 0.797 166 S HN 0.837 nan 8.310 nan 0.000 0.493 167 G N 1.386 110.186 108.800 0.001 0.000 2.440 167 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.218 167 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.218 167 G C 1.664 176.563 174.900 -0.002 0.000 1.154 167 G CA 0.986 46.086 45.100 -0.000 0.000 0.767 167 G HN 0.801 nan 8.290 nan 0.000 0.552 168 A N 1.007 123.825 122.820 -0.003 0.000 1.841 168 A HA 0.021 4.340 4.320 -0.002 0.000 0.214 168 A C 2.314 179.898 177.584 -0.001 0.000 1.195 168 A CA 2.081 54.116 52.037 -0.003 0.000 0.611 168 A CB -0.546 18.452 19.000 -0.003 0.000 0.835 168 A HN 0.344 nan 8.150 nan 0.000 0.443 169 R N -0.005 120.495 120.500 -0.000 0.000 2.117 169 R HA -0.080 4.259 4.340 -0.002 0.000 0.243 169 R C 1.602 177.903 176.300 0.001 0.000 1.143 169 R CA 1.836 57.937 56.100 0.001 0.000 0.968 169 R CB -0.672 29.629 30.300 0.001 0.000 0.863 169 R HN 0.497 nan 8.270 nan 0.000 0.444 170 L N -0.746 120.478 121.223 0.000 0.000 2.554 170 L HA 0.230 4.569 4.340 -0.002 0.000 0.226 170 L C 1.050 177.919 176.870 -0.001 0.000 1.137 170 L CA 0.485 55.325 54.840 -0.000 0.000 0.863 170 L CB -0.027 42.032 42.059 -0.001 0.000 0.985 170 L HN 0.651 nan 8.230 nan 0.000 0.451 171 G N 0.758 109.557 108.800 -0.001 0.000 2.182 171 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.248 171 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.248 171 G C 0.254 175.151 174.900 -0.004 0.000 1.042 171 G CA -0.359 44.740 45.100 -0.002 0.000 0.775 171 G HN 0.247 nan 8.290 nan 0.000 0.501 172 L N 1.065 122.285 121.223 -0.005 0.000 2.436 172 L HA 0.227 4.566 4.340 -0.002 0.000 0.244 172 L C 0.286 177.151 176.870 -0.008 0.000 1.396 172 L CA -0.012 54.823 54.840 -0.008 0.000 1.217 172 L CB -0.352 41.705 42.059 -0.004 0.000 1.420 172 L HN 0.192 nan 8.230 nan 0.000 0.434 173 D N 0.801 121.196 120.400 -0.008 0.000 2.385 173 D HA 0.110 4.749 4.640 -0.002 0.000 0.254 173 D C 0.060 176.355 176.300 -0.009 0.000 1.053 173 D CA -0.527 53.468 54.000 -0.008 0.000 0.992 173 D CB 1.611 42.407 40.800 -0.005 0.000 1.145 173 D HN 0.282 nan 8.370 nan 0.000 0.523 174 E N -0.637 119.557 120.200 -0.009 0.000 2.565 174 E HA 0.057 4.406 4.350 -0.002 0.000 0.268 174 E C 0.969 177.566 176.600 -0.006 0.000 1.000 174 E CA 1.162 57.557 56.400 -0.009 0.000 0.964 174 E CB 0.115 29.810 29.700 -0.008 0.000 0.955 174 E HN 0.643 nan 8.360 nan 0.000 0.459 175 G N 3.232 112.027 108.800 -0.007 0.000 2.212 175 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.266 175 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.266 175 G C 0.286 175.180 174.900 -0.010 0.000 0.978 175 G CA 0.447 45.545 45.100 -0.002 0.000 0.632 175 G HN 0.508 nan 8.290 nan 0.000 0.537 176 K N 1.824 122.212 120.400 -0.021 0.000 2.401 176 K HA 0.230 4.549 4.320 -0.002 0.000 0.278 176 K C 0.608 177.163 176.600 -0.074 0.000 1.018 176 K CA 0.087 56.357 56.287 -0.029 0.000 0.981 176 K CB 0.282 32.767 32.500 -0.026 0.000 0.933 176 K HN 0.590 nan 8.250 nan 0.000 0.477 177 E N 2.285 122.436 120.200 -0.082 0.000 2.289 177 E HA 0.189 4.538 4.350 -0.002 0.000 0.278 177 E C -0.028 176.448 176.600 -0.207 0.000 1.032 177 E CA -0.547 55.728 56.400 -0.209 0.000 0.854 177 E CB 1.092 30.741 29.700 -0.084 0.000 1.046 177 E HN 0.359 nan 8.360 nan 0.000 0.409 178 V N 0.362 120.087 119.914 -0.316 0.000 3.160 178 V HA 0.605 4.724 4.120 -0.002 0.000 0.310 178 V C -0.769 175.201 176.094 -0.207 0.000 1.181 178 V CA -1.197 60.994 62.300 -0.182 0.000 1.047 178 V CB 1.462 33.217 31.823 -0.112 0.000 1.068 178 V HN 0.484 nan 8.190 nan 0.000 0.441 179 L N 1.523 122.698 121.223 -0.079 0.000 2.334 179 L HA 0.621 4.960 4.340 -0.002 0.000 0.276 179 L C -0.721 176.130 176.870 -0.031 0.000 1.014 179 L CA -0.581 54.244 54.840 -0.025 0.000 0.815 179 L CB 1.957 44.018 42.059 0.004 0.000 1.268 179 L HN 0.528 nan 8.230 nan 0.000 0.428 180 I N 3.957 124.518 120.570 -0.016 0.000 2.291 180 I HA 0.228 4.397 4.170 -0.002 0.000 0.290 180 I C -0.425 175.525 176.117 -0.278 0.000 1.050 180 I CA -0.073 61.176 61.300 -0.085 0.000 1.245 180 I CB 0.696 38.717 38.000 0.036 0.000 1.405 180 I HN 0.322 nan 8.210 nan 0.000 0.478 181 L N 7.787 128.881 121.223 -0.215 0.000 2.255 181 L HA 0.501 4.839 4.340 -0.002 0.000 0.289 181 L C -0.502 176.214 176.870 -0.256 0.000 1.046 181 L CA -0.197 54.496 54.840 -0.245 0.000 0.816 181 L CB 0.784 42.765 42.059 -0.130 0.000 1.197 181 L HN 0.498 nan 8.230 nan 0.000 0.427 182 L N 4.341 125.315 121.223 -0.416 0.000 2.404 182 L HA 0.419 4.758 4.340 -0.002 0.000 0.272 182 L C -0.280 176.397 176.870 -0.321 0.000 0.980 182 L CA -0.698 53.930 54.840 -0.354 0.000 0.836 182 L CB 1.687 43.304 42.059 -0.737 0.000 1.238 182 L HN 0.591 nan 8.230 nan 0.000 0.408 183 K N 2.428 122.689 120.400 -0.233 0.000 2.485 183 K HA 0.038 4.356 4.320 -0.002 0.000 0.277 183 K C 0.884 177.223 176.600 -0.434 0.000 0.990 183 K CA 0.579 56.532 56.287 -0.557 0.000 0.994 183 K CB 1.638 33.304 32.500 -1.389 0.000 0.906 183 K HN 0.823 nan 8.250 nan 0.000 0.488 184 A N 6.167 128.755 122.820 -0.387 0.000 1.933 184 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 184 A C -0.793 176.653 177.584 -0.230 0.000 1.175 184 A CA 1.045 52.930 52.037 -0.253 0.000 0.628 184 A CB -0.932 17.959 19.000 -0.180 0.000 0.814 184 A HN 0.537 nan 8.150 nan 0.000 0.444 185 P HA -0.083 nan 4.420 nan 0.000 0.234 185 P C 0.235 177.479 177.300 -0.094 0.000 1.167 185 P CA 0.605 63.562 63.100 -0.239 0.000 0.763 185 P CB -0.019 31.480 31.700 -0.335 0.000 0.835 186 W N -1.008 120.248 121.300 -0.073 0.000 3.123 186 W HA 0.285 4.944 4.660 -0.002 0.000 0.383 186 W C -0.404 176.080 176.519 -0.058 0.000 1.102 186 W CA -0.207 57.106 57.345 -0.053 0.000 1.865 186 W CB -0.084 29.348 29.460 -0.046 0.000 1.111 186 W HN -0.314 nan 8.180 nan 0.000 0.621 187 V N 0.619 120.572 119.914 0.065 0.000 2.384 187 V HA 0.720 4.839 4.120 -0.002 0.000 0.287 187 V C 0.724 176.721 176.094 -0.162 0.000 1.020 187 V CA -0.860 61.431 62.300 -0.014 0.000 0.850 187 V CB 0.999 32.817 31.823 -0.008 0.000 0.987 187 V HN 0.013 nan 8.190 nan 0.000 0.436 188 G N 4.591 113.085 108.800 -0.510 0.000 2.504 188 G HA2 0.667 4.626 3.960 -0.002 0.000 0.288 188 G HA3 0.667 4.626 3.960 -0.002 0.000 0.288 188 G C -0.813 173.828 174.900 -0.431 0.000 1.182 188 G CA -0.418 44.211 45.100 -0.786 0.000 0.894 188 G HN 0.456 nan 8.290 nan 0.000 0.521 189 I N 0.424 120.964 120.570 -0.050 0.000 2.512 189 I HA 0.428 4.597 4.170 -0.002 0.000 0.287 189 I C -0.218 176.042 176.117 0.237 0.000 1.069 189 I CA -0.303 61.064 61.300 0.112 0.000 1.056 189 I CB 1.563 39.605 38.000 0.071 0.000 1.229 189 I HN 0.519 nan 8.210 nan 0.000 0.429 190 T N 4.330 119.046 114.554 0.270 0.000 2.900 190 T HA 0.394 4.743 4.350 -0.002 0.000 0.303 190 T C 0.197 174.965 174.700 0.112 0.000 1.142 190 T CA -0.208 62.011 62.100 0.199 0.000 1.007 190 T CB 1.810 70.794 68.868 0.194 0.000 1.156 190 T HN 0.636 nan 8.240 nan 0.000 0.490 191 Q N 0.895 120.738 119.800 0.072 0.000 2.319 191 Q HA 0.177 4.516 4.340 -0.002 0.000 0.202 191 Q C -0.505 175.510 176.000 0.025 0.000 0.896 191 Q CA -0.036 55.793 55.803 0.045 0.000 0.942 191 Q CB 0.483 29.242 28.738 0.034 0.000 1.083 191 Q HN 0.468 nan 8.270 nan 0.000 0.510 192 D N 0.401 120.812 120.400 0.018 0.000 2.412 192 D HA 0.055 4.694 4.640 -0.002 0.000 0.224 192 D C 0.156 176.433 176.300 -0.037 0.000 1.093 192 D CA -0.143 53.850 54.000 -0.011 0.000 0.850 192 D CB 1.167 41.957 40.800 -0.016 0.000 1.046 192 D HN -0.026 nan 8.370 nan 0.000 0.507 193 E N 2.374 122.555 120.200 -0.031 0.000 2.097 193 E HA -0.203 4.146 4.350 -0.002 0.000 0.196 193 E C 1.878 178.433 176.600 -0.075 0.000 1.000 193 E CA 1.622 57.996 56.400 -0.042 0.000 0.804 193 E CB -0.197 29.487 29.700 -0.026 0.000 0.740 193 E HN 0.510 nan 8.360 nan 0.000 0.454 194 A N 0.763 123.541 122.820 -0.070 0.000 1.969 194 A HA -0.116 4.202 4.320 -0.002 0.000 0.218 194 A C 2.486 179.995 177.584 -0.126 0.000 1.169 194 A CA 1.176 53.165 52.037 -0.080 0.000 0.635 194 A CB -0.637 18.329 19.000 -0.058 0.000 0.810 194 A HN 0.173 nan 8.150 nan 0.000 0.445 195 V N -0.414 119.407 119.914 -0.155 0.000 2.343 195 V HA -0.224 3.895 4.120 -0.002 0.000 0.247 195 V C 2.970 178.795 176.094 -0.448 0.000 1.051 195 V CA 1.982 64.137 62.300 -0.242 0.000 1.036 195 V CB -0.826 30.866 31.823 -0.217 0.000 0.654 195 V HN 0.611 nan 8.190 nan 0.000 0.451 196 A N -1.205 121.337 122.820 -0.464 0.000 1.970 196 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 196 A C 2.073 179.501 177.584 -0.260 0.000 1.170 196 A CA 1.288 52.986 52.037 -0.565 0.000 0.645 196 A CB -0.411 18.446 19.000 -0.238 0.000 0.816 196 A HN 0.516 nan 8.150 nan 0.000 0.447 197 Q N 0.382 120.079 119.800 -0.172 0.000 2.443 197 Q HA -0.049 4.290 4.340 -0.002 0.000 0.213 197 Q C 1.289 177.227 176.000 -0.103 0.000 0.982 197 Q CA 1.213 56.953 55.803 -0.107 0.000 0.894 197 Q CB -0.280 28.410 28.738 -0.080 0.000 0.947 197 Q HN 0.713 nan 8.270 nan 0.000 0.480 198 N N -0.810 117.810 118.700 -0.133 0.000 2.336 198 N HA 0.132 4.871 4.740 -0.002 0.000 0.189 198 N C -0.654 174.806 175.510 -0.082 0.000 1.113 198 N CA 0.195 53.185 53.050 -0.099 0.000 0.858 198 N CB 0.538 38.967 38.487 -0.097 0.000 0.970 198 N HN 0.109 nan 8.380 nan 0.000 0.471 199 A N 0.214 122.982 122.820 -0.088 0.000 2.311 199 A HA 0.307 4.626 4.320 -0.002 0.000 0.334 199 A C 0.524 178.063 177.584 -0.075 0.000 1.139 199 A CA -0.573 51.446 52.037 -0.030 0.000 0.830 199 A CB 0.971 20.036 19.000 0.109 0.000 1.234 199 A HN -0.022 nan 8.150 nan 0.000 0.483 200 D N 0.479 120.818 120.400 -0.101 0.000 2.190 200 D HA -0.080 4.559 4.640 -0.002 0.000 0.200 200 D C -0.141 176.024 176.300 -0.226 0.000 0.992 200 D CA 1.570 55.476 54.000 -0.158 0.000 0.854 200 D CB 0.062 40.759 40.800 -0.171 0.000 0.936 200 D HN 0.482 nan 8.370 nan 0.000 0.462 201 N N 0.458 118.959 118.700 -0.332 0.000 2.310 201 N HA 0.283 5.021 4.740 -0.002 0.000 0.292 201 N C -1.163 174.202 175.510 -0.242 0.000 1.049 201 N CA -0.398 52.397 53.050 -0.426 0.000 0.849 201 N CB 2.166 40.010 38.487 -1.070 0.000 1.532 201 N HN -0.127 nan 8.380 nan 0.000 0.479 202 Q N 1.285 121.030 119.800 -0.091 0.000 2.337 202 Q HA 0.627 4.966 4.340 -0.002 0.000 0.270 202 Q C -0.889 175.142 176.000 0.051 0.000 1.043 202 Q CA -0.275 55.547 55.803 0.032 0.000 0.794 202 Q CB 2.729 31.474 28.738 0.011 0.000 1.281 202 Q HN 0.431 nan 8.270 nan 0.000 0.446 203 L N 3.557 124.844 121.223 0.106 0.000 2.485 203 L HA 0.504 4.843 4.340 -0.002 0.000 0.260 203 L C -2.473 174.431 176.870 0.056 0.000 0.998 203 L CA -2.017 52.863 54.840 0.067 0.000 0.883 203 L CB 1.617 43.722 42.059 0.077 0.000 1.196 203 L HN 0.354 nan 8.230 nan 0.000 0.443 204 P HA 0.372 nan 4.420 nan 0.000 0.269 204 P C 0.142 177.450 177.300 0.014 0.000 1.215 204 P CA -0.048 63.069 63.100 0.028 0.000 0.780 204 P CB 1.128 32.837 31.700 0.014 0.000 0.898 205 G N 0.300 109.111 108.800 0.019 0.000 2.341 205 G HA2 0.537 4.496 3.960 -0.002 0.000 0.299 205 G HA3 0.537 4.496 3.960 -0.002 0.000 0.299 205 G C -2.020 172.890 174.900 0.017 0.000 1.274 205 G CA -0.553 44.553 45.100 0.009 0.000 0.853 205 G HN 0.409 nan 8.290 nan 0.000 0.493 206 I N 0.655 121.234 120.570 0.014 0.000 2.533 206 I HA 0.365 4.534 4.170 -0.002 0.000 0.290 206 I C -0.076 176.055 176.117 0.024 0.000 1.056 206 I CA -0.772 60.538 61.300 0.017 0.000 1.057 206 I CB 2.275 40.281 38.000 0.010 0.000 1.240 206 I HN 0.327 nan 8.210 nan 0.000 0.423 207 I N 4.902 125.489 120.570 0.028 0.000 2.664 207 I HA -0.070 4.099 4.170 -0.002 0.000 0.284 207 I C 1.398 177.539 176.117 0.039 0.000 1.154 207 I CA 0.522 61.844 61.300 0.037 0.000 1.402 207 I CB 0.837 38.855 38.000 0.030 0.000 1.395 207 I HN 0.746 nan 8.210 nan 0.000 0.545 208 S N 5.235 120.971 115.700 0.060 0.000 2.517 208 S HA 0.052 4.521 4.470 -0.002 0.000 0.214 208 S C 0.363 175.047 174.600 0.139 0.000 0.991 208 S CA 0.097 58.340 58.200 0.072 0.000 0.906 208 S CB 0.117 63.353 63.200 0.060 0.000 0.789 208 S HN 0.785 nan 8.310 nan 0.000 0.513 209 H N -0.618 118.457 119.070 0.007 0.000 3.114 209 H HA 0.478 5.033 4.556 -0.002 0.000 0.325 209 H C -2.221 173.111 175.328 0.007 0.000 1.206 209 H CA -0.656 55.395 56.048 0.006 0.000 1.316 209 H CB 0.943 30.708 29.762 0.005 0.000 1.981 209 H HN 0.231 nan 8.280 nan 0.000 0.527 210 I N 2.424 122.886 120.570 -0.179 0.000 2.619 210 I HA 0.463 4.632 4.170 -0.002 0.000 0.292 210 I C -0.308 175.757 176.117 -0.086 0.000 1.100 210 I CA -0.570 60.710 61.300 -0.033 0.000 1.043 210 I CB 1.973 39.943 38.000 -0.050 0.000 1.239 210 I HN 0.793 nan 8.210 nan 0.000 0.420 211 E N 5.649 125.887 120.200 0.064 0.000 2.246 211 E HA 0.704 5.053 4.350 -0.002 0.000 0.266 211 E C -1.150 175.470 176.600 0.035 0.000 0.880 211 E CA -0.812 55.629 56.400 0.068 0.000 0.762 211 E CB 2.024 31.828 29.700 0.174 0.000 1.180 211 E HN 0.649 nan 8.360 nan 0.000 0.416 212 R N 0.474 120.983 120.500 0.014 0.000 2.589 212 R HA 0.814 5.153 4.340 -0.002 0.000 0.293 212 R C 0.378 176.683 176.300 0.009 0.000 0.963 212 R CA -0.302 55.804 56.100 0.010 0.000 0.905 212 R CB 2.440 32.741 30.300 0.002 0.000 1.144 212 R HN 0.671 nan 8.270 nan 0.000 0.459 213 G N -0.440 108.365 108.800 0.007 0.000 2.949 213 G HA2 0.487 4.446 3.960 -0.002 0.000 0.285 213 G HA3 0.487 4.446 3.960 -0.002 0.000 0.285 213 G C -0.029 174.873 174.900 0.003 0.000 1.395 213 G CA -0.257 44.845 45.100 0.004 0.000 0.901 213 G HN 0.560 nan 8.290 nan 0.000 0.519 214 A N -1.619 121.202 122.820 0.001 0.000 1.929 214 A HA 0.380 4.699 4.320 -0.002 0.000 0.216 214 A C 2.119 179.704 177.584 0.003 0.000 1.176 214 A CA 2.512 54.551 52.037 0.002 0.000 0.628 214 A CB -0.634 18.366 19.000 0.001 0.000 0.816 214 A HN 1.044 nan 8.150 nan 0.000 0.444 215 E N -1.218 118.983 120.200 0.001 0.000 2.228 215 E HA 0.205 4.554 4.350 -0.002 0.000 0.197 215 E C 0.852 177.453 176.600 0.002 0.000 0.909 215 E CA 0.330 56.731 56.400 0.002 0.000 0.911 215 E CB -0.149 29.550 29.700 -0.001 0.000 0.887 215 E HN 0.562 nan 8.360 nan 0.000 0.481 216 Q N -0.547 119.252 119.800 -0.002 0.000 2.342 216 Q HA 0.514 4.853 4.340 -0.002 0.000 0.267 216 Q C -0.869 175.132 176.000 0.001 0.000 1.038 216 Q CA -0.693 55.108 55.803 -0.004 0.000 0.832 216 Q CB 1.497 30.225 28.738 -0.015 0.000 1.323 216 Q HN 0.458 nan 8.270 nan 0.000 0.448 217 C N 2.082 121.385 119.300 0.005 0.000 2.303 217 C HA 0.421 4.880 4.460 -0.002 0.000 0.326 217 C C 0.185 175.184 174.990 0.014 0.000 1.285 217 C CA -0.310 58.716 59.018 0.013 0.000 1.675 217 C CB 0.230 27.980 27.740 0.016 0.000 2.289 217 C HN 0.898 nan 8.230 nan 0.000 0.512 218 E N 4.350 124.566 120.200 0.026 0.000 2.200 218 E HA 0.573 4.922 4.350 -0.002 0.000 0.283 218 E C -1.174 175.464 176.600 0.064 0.000 1.015 218 E CA -0.289 56.130 56.400 0.032 0.000 0.819 218 E CB 1.222 30.940 29.700 0.030 0.000 1.081 218 E HN 0.682 nan 8.360 nan 0.000 0.397 219 V N 5.795 125.741 119.914 0.054 0.000 2.680 219 V HA 0.429 4.548 4.120 -0.002 0.000 0.309 219 V C -0.261 175.880 176.094 0.077 0.000 1.052 219 V CA -0.815 61.529 62.300 0.074 0.000 0.908 219 V CB 1.745 33.599 31.823 0.052 0.000 1.001 219 V HN 0.660 nan 8.190 nan 0.000 0.431 220 L N 5.511 126.794 121.223 0.101 0.000 2.381 220 L HA 0.750 5.089 4.340 -0.002 0.000 0.274 220 L C -0.522 176.391 176.870 0.071 0.000 0.988 220 L CA -0.458 54.430 54.840 0.079 0.000 0.824 220 L CB 1.782 43.879 42.059 0.063 0.000 1.263 220 L HN 0.764 nan 8.230 nan 0.000 0.410 221 M N 2.008 121.640 119.600 0.053 0.000 2.501 221 M HA 0.839 5.318 4.480 -0.002 0.000 0.293 221 M C -0.913 175.387 176.300 -0.000 0.000 1.192 221 M CA -0.625 54.694 55.300 0.032 0.000 0.886 221 M CB 2.289 34.907 32.600 0.030 0.000 1.710 221 M HN 0.455 nan 8.290 nan 0.000 0.457 222 A N 3.557 126.370 122.820 -0.012 0.000 2.362 222 A HA 0.640 4.959 4.320 -0.002 0.000 0.276 222 A C -0.256 177.283 177.584 -0.075 0.000 1.153 222 A CA -0.618 51.395 52.037 -0.040 0.000 0.813 222 A CB 0.015 18.998 19.000 -0.028 0.000 1.081 222 A HN 0.898 nan 8.150 nan 0.000 0.507 223 L N 3.693 124.833 121.223 -0.139 0.000 2.464 223 L HA 0.216 4.555 4.340 -0.002 0.000 0.264 223 L C -1.069 175.728 176.870 -0.121 0.000 1.199 223 L CA -1.603 53.126 54.840 -0.185 0.000 0.818 223 L CB 0.597 42.439 42.059 -0.361 0.000 1.102 223 L HN 0.526 nan 8.230 nan 0.000 0.473 224 P HA -0.135 nan 4.420 nan 0.000 0.229 224 P C 0.154 177.419 177.300 -0.059 0.000 1.150 224 P CA 0.910 63.971 63.100 -0.064 0.000 0.765 224 P CB -0.093 31.576 31.700 -0.051 0.000 0.783 225 D N -2.632 117.723 120.400 -0.076 0.000 2.431 225 D HA 0.163 4.802 4.640 -0.002 0.000 0.213 225 D C 1.420 177.687 176.300 -0.055 0.000 1.130 225 D CA 0.143 54.111 54.000 -0.054 0.000 0.834 225 D CB -0.393 40.382 40.800 -0.042 0.000 0.985 225 D HN 0.183 nan 8.370 nan 0.000 0.504 226 G N 0.300 109.061 108.800 -0.065 0.000 2.284 226 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.247 226 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.247 226 G C 0.335 175.198 174.900 -0.061 0.000 1.012 226 G CA 0.158 45.226 45.100 -0.055 0.000 0.618 226 G HN 0.462 nan 8.290 nan 0.000 0.521 227 Q N 0.653 120.402 119.800 -0.085 0.000 2.524 227 Q HA 0.450 4.789 4.340 -0.002 0.000 0.246 227 Q C -0.203 175.735 176.000 -0.104 0.000 1.063 227 Q CA 0.910 56.666 55.803 -0.080 0.000 0.945 227 Q CB 0.385 29.059 28.738 -0.107 0.000 1.292 227 Q HN 0.260 nan 8.270 nan 0.000 0.518 228 T N 1.747 116.290 114.554 -0.019 0.000 2.771 228 T HA 0.424 4.773 4.350 -0.002 0.000 0.281 228 T C -0.626 174.169 174.700 0.157 0.000 0.982 228 T CA -0.566 61.551 62.100 0.028 0.000 0.978 228 T CB 0.485 69.385 68.868 0.053 0.000 0.930 228 T HN 0.346 nan 8.240 nan 0.000 0.447 229 L N 3.479 124.765 121.223 0.104 0.000 2.312 229 L HA 0.682 5.020 4.340 -0.002 0.000 0.281 229 L C -0.438 176.553 176.870 0.202 0.000 1.070 229 L CA -0.494 54.526 54.840 0.300 0.000 0.805 229 L CB 0.557 42.693 42.059 0.128 0.000 1.174 229 L HN 0.774 nan 8.230 nan 0.000 0.434 230 C N 5.378 124.791 119.300 0.187 0.000 2.379 230 C HA 0.925 5.384 4.460 -0.002 0.000 0.323 230 C C 0.022 175.028 174.990 0.027 0.000 1.262 230 C CA -0.215 58.843 59.018 0.068 0.000 1.581 230 C CB 0.304 28.049 27.740 0.009 0.000 2.221 230 C HN 0.974 nan 8.230 nan 0.000 0.497 231 A N 3.697 126.526 122.820 0.014 0.000 2.414 231 A HA 0.861 5.179 4.320 -0.002 0.000 0.306 231 A C -0.210 177.357 177.584 -0.028 0.000 1.054 231 A CA -0.215 51.813 52.037 -0.015 0.000 0.724 231 A CB 1.459 20.458 19.000 -0.002 0.000 1.267 231 A HN 1.261 nan 8.150 nan 0.000 0.418 232 T N -0.314 114.206 114.554 -0.056 0.000 2.791 232 T HA 0.621 4.970 4.350 -0.002 0.000 0.288 232 T C -0.354 174.327 174.700 -0.032 0.000 0.999 232 T CA -0.234 61.838 62.100 -0.047 0.000 0.952 232 T CB 0.186 69.011 68.868 -0.073 0.000 0.938 232 T HN 1.811 nan 8.240 nan 0.000 0.444 233 V N 1.149 121.056 119.914 -0.010 0.000 2.628 233 V HA 0.778 4.896 4.120 -0.002 0.000 0.306 233 V C -3.022 173.078 176.094 0.011 0.000 1.045 233 V CA -3.342 58.961 62.300 0.005 0.000 0.905 233 V CB 1.360 33.193 31.823 0.018 0.000 0.997 233 V HN 0.602 nan 8.190 nan 0.000 0.436 234 P HA 0.043 nan 4.420 nan 0.000 0.261 234 P C 1.240 178.551 177.300 0.019 0.000 1.173 234 P CA 0.403 63.514 63.100 0.018 0.000 0.760 234 P CB 0.691 32.407 31.700 0.027 0.000 0.783 235 V N 0.694 120.616 119.914 0.014 0.000 2.469 235 V HA -0.296 3.823 4.120 -0.002 0.000 0.251 235 V C 2.334 178.438 176.094 0.016 0.000 1.064 235 V CA 2.177 64.485 62.300 0.014 0.000 1.066 235 V CB -2.450 29.379 31.823 0.010 0.000 0.667 235 V HN 0.541 nan 8.190 nan 0.000 0.461 236 N N 1.415 120.126 118.700 0.018 0.000 2.007 236 N HA -0.303 4.436 4.740 -0.002 0.000 0.197 236 N C 1.810 177.335 175.510 0.024 0.000 1.050 236 N CA 2.225 55.286 53.050 0.020 0.000 0.856 236 N CB -1.098 37.401 38.487 0.021 0.000 1.050 236 N HN 0.803 nan 8.380 nan 0.000 0.423 237 E N -0.368 119.850 120.200 0.030 0.000 2.515 237 E HA 0.210 4.559 4.350 -0.002 0.000 0.201 237 E C 1.400 178.023 176.600 0.039 0.000 1.071 237 E CA 0.459 56.882 56.400 0.039 0.000 0.880 237 E CB -0.017 29.714 29.700 0.051 0.000 0.828 237 E HN 0.737 nan 8.360 nan 0.000 0.540 238 A N 0.245 123.083 122.820 0.030 0.000 2.469 238 A HA 0.245 4.564 4.320 -0.002 0.000 0.245 238 A C 2.161 179.758 177.584 0.021 0.000 1.221 238 A CA 0.557 52.611 52.037 0.028 0.000 0.946 238 A CB -0.356 18.659 19.000 0.024 0.000 1.049 238 A HN 0.289 nan 8.150 nan 0.000 0.529 239 T N -0.250 114.315 114.554 0.018 0.000 2.760 239 T HA -0.169 4.179 4.350 -0.002 0.000 0.269 239 T C 1.835 176.543 174.700 0.012 0.000 1.047 239 T CA 2.346 64.454 62.100 0.013 0.000 1.139 239 T CB -0.510 68.365 68.868 0.013 0.000 0.855 239 T HN 0.343 nan 8.240 nan 0.000 0.471 240 S N 0.210 115.920 115.700 0.016 0.000 2.593 240 S HA 0.379 4.848 4.470 -0.002 0.000 0.217 240 S C 0.522 175.131 174.600 0.015 0.000 0.966 240 S CA -0.261 57.948 58.200 0.015 0.000 0.914 240 S CB -0.166 63.044 63.200 0.017 0.000 0.776 240 S HN 0.576 nan 8.310 nan 0.000 0.523 241 L N 1.593 122.826 121.223 0.017 0.000 2.399 241 L HA 0.590 4.929 4.340 -0.002 0.000 0.266 241 L C -0.000 176.873 176.870 0.005 0.000 1.114 241 L CA -0.412 54.438 54.840 0.016 0.000 0.804 241 L CB 0.500 42.574 42.059 0.024 0.000 1.146 241 L HN 0.127 nan 8.230 nan 0.000 0.451 242 Q N 0.960 120.762 119.800 0.003 0.000 2.527 242 Q HA 0.188 4.527 4.340 -0.002 0.000 0.280 242 Q C -1.421 174.575 176.000 -0.008 0.000 0.977 242 Q CA -0.791 55.006 55.803 -0.009 0.000 0.837 242 Q CB 2.094 30.827 28.738 -0.008 0.000 1.454 242 Q HN 0.610 nan 8.270 nan 0.000 0.387 243 Q N 0.738 120.525 119.800 -0.022 0.000 2.315 243 Q HA 0.289 4.628 4.340 -0.002 0.000 0.289 243 Q C 0.739 176.736 176.000 -0.005 0.000 1.044 243 Q CA 2.031 57.825 55.803 -0.015 0.000 0.920 243 Q CB 0.090 28.808 28.738 -0.033 0.000 1.214 243 Q HN 0.911 nan 8.270 nan 0.000 0.392 244 G N 2.299 111.101 108.800 0.004 0.000 2.253 244 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.251 244 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.251 244 G C -0.044 174.861 174.900 0.008 0.000 0.998 244 G CA 0.259 45.362 45.100 0.005 0.000 0.621 244 G HN 0.660 nan 8.290 nan 0.000 0.524 245 Q N 0.912 120.717 119.800 0.009 0.000 2.286 245 Q HA 0.221 4.560 4.340 -0.002 0.000 0.290 245 Q C 0.144 176.155 176.000 0.018 0.000 1.049 245 Q CA 0.079 55.890 55.803 0.013 0.000 0.923 245 Q CB 0.161 28.909 28.738 0.016 0.000 1.183 245 Q HN 0.510 nan 8.270 nan 0.000 0.383 246 N N 1.167 119.877 118.700 0.017 0.000 2.483 246 N HA 0.201 4.939 4.740 -0.002 0.000 0.264 246 N C -1.111 174.416 175.510 0.029 0.000 1.197 246 N CA 0.095 53.156 53.050 0.019 0.000 0.927 246 N CB 0.847 39.343 38.487 0.014 0.000 1.065 246 N HN 0.193 nan 8.380 nan 0.000 0.461 247 V N 1.226 121.162 119.914 0.036 0.000 3.114 247 V HA 0.495 4.613 4.120 -0.002 0.000 0.308 247 V C -0.627 175.508 176.094 0.069 0.000 1.168 247 V CA -0.601 61.733 62.300 0.055 0.000 1.015 247 V CB 2.615 34.474 31.823 0.060 0.000 1.050 247 V HN 0.637 nan 8.190 nan 0.000 0.433 248 T N 3.338 117.952 114.554 0.101 0.000 2.779 248 T HA 0.727 5.075 4.350 -0.002 0.000 0.280 248 T C -0.215 174.617 174.700 0.220 0.000 0.987 248 T CA -0.102 62.078 62.100 0.133 0.000 0.966 248 T CB 1.443 70.375 68.868 0.108 0.000 0.933 248 T HN 0.965 nan 8.240 nan 0.000 0.442 249 A N 3.451 126.395 122.820 0.208 0.000 2.306 249 A HA 0.812 5.130 4.320 -0.002 0.000 0.314 249 A C -0.914 176.871 177.584 0.335 0.000 1.164 249 A CA -0.662 51.511 52.037 0.227 0.000 0.822 249 A CB 0.205 19.321 19.000 0.193 0.000 1.130 249 A HN 0.904 nan 8.150 nan 0.000 0.496 250 Y N -0.567 119.879 120.300 0.244 0.000 2.571 250 Y HA 0.815 5.364 4.550 -0.002 0.000 0.341 250 Y C -1.017 175.078 175.900 0.324 0.000 1.076 250 Y CA -2.140 56.073 58.100 0.188 0.000 1.029 250 Y CB 1.090 39.587 38.460 0.062 0.000 1.308 250 Y HN 0.953 nan 8.280 nan 0.000 0.461 251 F N -0.787 119.273 119.950 0.184 0.000 2.741 251 F HA 0.591 5.117 4.527 -0.002 0.000 0.311 251 F C -1.681 174.186 175.800 0.113 0.000 1.149 251 F CA -1.521 56.544 58.000 0.108 0.000 0.930 251 F CB 0.976 40.035 39.000 0.097 0.000 1.312 251 F HN 0.471 nan 8.300 nan 0.000 0.450 252 N N 0.451 119.281 118.700 0.216 0.000 2.515 252 N HA 0.486 5.225 4.740 -0.002 0.000 0.279 252 N C 0.776 176.356 175.510 0.115 0.000 1.164 252 N CA 0.256 53.346 53.050 0.067 0.000 0.982 252 N CB 1.811 40.318 38.487 0.032 0.000 1.170 252 N HN 0.923 nan 8.380 nan 0.000 0.474 253 A N 0.694 123.522 122.820 0.014 0.000 2.019 253 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 253 A C 1.091 178.720 177.584 0.074 0.000 1.164 253 A CA 1.607 53.672 52.037 0.046 0.000 0.644 253 A CB -0.283 18.697 19.000 -0.033 0.000 0.805 253 A HN 0.757 nan 8.150 nan 0.000 0.449 254 D N -1.289 119.126 120.400 0.024 0.000 2.328 254 D HA 0.109 4.748 4.640 -0.002 0.000 0.221 254 D C 1.141 177.394 176.300 -0.079 0.000 1.072 254 D CA 0.775 54.764 54.000 -0.018 0.000 0.850 254 D CB -0.324 40.450 40.800 -0.044 0.000 0.922 254 D HN 0.209 nan 8.370 nan 0.000 0.516 255 S N -0.430 115.249 115.700 -0.036 0.000 2.496 255 S HA 0.089 4.558 4.470 -0.002 0.000 0.224 255 S C 0.913 175.513 174.600 0.000 0.000 0.996 255 S CA -0.219 57.902 58.200 -0.132 0.000 0.927 255 S CB 0.387 63.600 63.200 0.021 0.000 0.774 255 S HN 0.159 nan 8.310 nan 0.000 0.524 256 V N 2.303 122.253 119.914 0.060 0.000 2.686 256 V HA 0.354 4.473 4.120 -0.002 0.000 0.295 256 V C -0.142 175.966 176.094 0.023 0.000 1.057 256 V CA -0.366 61.959 62.300 0.041 0.000 1.012 256 V CB 1.247 33.122 31.823 0.087 0.000 1.006 256 V HN 0.232 nan 8.190 nan 0.000 0.477 257 I N 4.327 124.899 120.570 0.004 0.000 2.404 257 I HA 0.440 4.609 4.170 -0.002 0.000 0.293 257 I C -0.277 175.831 176.117 -0.015 0.000 0.992 257 I CA -0.284 61.017 61.300 0.002 0.000 1.149 257 I CB 1.783 39.788 38.000 0.009 0.000 1.315 257 I HN 0.431 nan 8.210 nan 0.000 0.446 258 I N 5.332 125.901 120.570 -0.003 0.000 2.365 258 I HA 0.485 4.654 4.170 -0.002 0.000 0.291 258 I C 0.206 176.314 176.117 -0.014 0.000 1.004 258 I CA -0.136 61.159 61.300 -0.009 0.000 1.311 258 I CB 1.366 39.367 38.000 0.003 0.000 1.401 258 I HN 0.632 nan 8.210 nan 0.000 0.491 259 A N 4.756 127.563 122.820 -0.022 0.000 2.340 259 A HA 0.844 5.163 4.320 -0.002 0.000 0.331 259 A C -0.380 177.194 177.584 -0.017 0.000 1.140 259 A CA -0.381 51.647 52.037 -0.016 0.000 0.801 259 A CB 1.835 20.826 19.000 -0.015 0.000 1.234 259 A HN 0.616 nan 8.150 nan 0.000 0.469 260 T N 0.708 115.257 114.554 -0.009 0.000 2.786 260 T HA 0.466 4.815 4.350 -0.002 0.000 0.316 260 T C -1.745 172.956 174.700 0.003 0.000 1.503 260 T CA -0.499 61.595 62.100 -0.010 0.000 1.019 260 T CB 0.595 69.452 68.868 -0.018 0.000 1.415 260 T HN 0.457 nan 8.240 nan 0.000 0.496 261 L N 2.262 123.491 121.223 0.010 0.000 2.334 261 L HA 0.664 5.003 4.340 -0.002 0.000 0.277 261 L C 0.294 177.171 176.870 0.013 0.000 1.075 261 L CA -0.243 54.607 54.840 0.016 0.000 0.804 261 L CB 0.712 42.787 42.059 0.026 0.000 1.174 261 L HN 0.877 nan 8.230 nan 0.000 0.438 262 C N 0.000 119.308 119.300 0.013 0.000 2.653 262 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 262 C CA 0.000 59.025 59.018 0.011 0.000 1.963 262 C CB 0.000 27.745 27.740 0.008 0.000 2.134 262 C HN 0.000 nan 8.230 nan 0.000 0.568