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 1hxm_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIELVPEHQT VPVSIGVPAT LRcSMKGEAI GNYYINWYRK TQGNTMTFIY DATA SEQUENCE REKDIYGPGF KDNFQGDIDI AKNLAVLKIL APSERDEGSY YcACDTLGMG DATA SEQUENCE GEYTDKLIFG KGTRVTVEPR SQPHTKPSVF VMKNGTNVAc LVKEFYPKDI DATA SEQUENCE RINLVSSKKI TEFDPAIVIS PSGKYNAVKL GKYEDSNSVT cSVQHDNKTV DATA SEQUENCE HSTDFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 I N 1.290 121.852 120.570 -0.013 0.000 2.385 2 I HA 0.680 4.850 4.170 -0.000 0.000 0.294 2 I C -0.652 175.426 176.117 -0.064 0.000 0.988 2 I CA -0.213 61.059 61.300 -0.047 0.000 1.265 2 I CB 1.390 39.326 38.000 -0.107 0.000 1.388 2 I HN 0.601 nan 8.210 nan 0.000 0.480 3 E N 7.018 127.180 120.200 -0.063 0.000 2.352 3 E HA 0.426 4.776 4.350 -0.000 0.000 0.280 3 E C -2.110 174.458 176.600 -0.052 0.000 0.930 3 E CA -0.756 55.614 56.400 -0.049 0.000 0.765 3 E CB 2.152 31.840 29.700 -0.019 0.000 1.219 3 E HN 0.678 nan 8.360 nan 0.000 0.434 4 L N 3.250 124.444 121.223 -0.047 0.000 2.329 4 L HA 0.610 4.950 4.340 -0.000 0.000 0.279 4 L C -0.996 175.870 176.870 -0.007 0.000 1.014 4 L CA -1.038 53.775 54.840 -0.044 0.000 0.814 4 L CB 1.901 43.912 42.059 -0.079 0.000 1.257 4 L HN 0.357 nan 8.230 nan 0.000 0.424 5 V N 3.942 123.856 119.914 0.001 0.000 2.482 5 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 5 V C -2.167 173.942 176.094 0.025 0.000 1.026 5 V CA -1.569 60.742 62.300 0.019 0.000 0.856 5 V CB 1.773 33.606 31.823 0.017 0.000 1.001 5 V HN 0.596 nan 8.190 nan 0.000 0.424 6 P HA 0.135 nan 4.420 nan 0.000 0.272 6 P C 0.608 177.905 177.300 -0.005 0.000 1.223 6 P CA 0.064 63.196 63.100 0.055 0.000 0.784 6 P CB 1.745 33.497 31.700 0.087 0.000 0.923 7 E N 1.444 121.596 120.200 -0.081 0.000 2.017 7 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 7 E C 0.147 176.546 176.600 -0.336 0.000 0.997 7 E CA 1.164 57.388 56.400 -0.293 0.000 0.804 7 E CB 0.064 29.450 29.700 -0.523 0.000 0.757 7 E HN 0.562 nan 8.360 nan 0.000 0.448 8 H N -1.053 118.051 119.070 0.058 0.000 2.747 8 H HA 0.201 4.757 4.556 -0.000 0.000 0.371 8 H C 0.439 175.796 175.328 0.050 0.000 1.161 8 H CA -0.544 55.531 56.048 0.046 0.000 1.167 8 H CB 1.624 31.407 29.762 0.035 0.000 1.732 8 H HN 0.138 nan 8.280 nan 0.000 0.544 9 Q N 0.613 120.516 119.800 0.173 0.000 2.016 9 Q HA 0.025 4.365 4.340 -0.000 0.000 0.200 9 Q C -0.070 175.993 176.000 0.105 0.000 0.978 9 Q CA 1.253 57.122 55.803 0.110 0.000 0.833 9 Q CB 0.313 29.101 28.738 0.083 0.000 0.895 9 Q HN 0.465 nan 8.270 nan 0.000 0.427 10 T N 0.413 115.029 114.554 0.104 0.000 2.829 10 T HA 0.501 4.851 4.350 -0.000 0.000 0.280 10 T C -0.974 173.774 174.700 0.080 0.000 0.999 10 T CA -0.529 61.619 62.100 0.080 0.000 0.983 10 T CB 2.194 71.093 68.868 0.051 0.000 0.968 10 T HN -0.189 nan 8.240 nan 0.000 0.446 11 V N 5.731 125.689 119.914 0.072 0.000 2.445 11 V HA 0.366 4.486 4.120 -0.000 0.000 0.283 11 V C -2.303 173.808 176.094 0.028 0.000 1.014 11 V CA -1.764 60.569 62.300 0.055 0.000 0.852 11 V CB 1.593 33.468 31.823 0.087 0.000 1.021 11 V HN 0.713 nan 8.190 nan 0.000 0.435 12 P HA 0.473 nan 4.420 nan 0.000 0.278 12 P C -0.775 176.526 177.300 0.002 0.000 1.238 12 P CA -0.080 63.029 63.100 0.014 0.000 0.794 12 P CB 2.185 33.892 31.700 0.012 0.000 0.955 13 V N -0.831 119.085 119.914 0.003 0.000 3.114 13 V HA 0.716 4.835 4.120 -0.000 0.000 0.308 13 V C -0.627 175.461 176.094 -0.010 0.000 1.168 13 V CA -0.827 61.463 62.300 -0.015 0.000 1.015 13 V CB 1.919 33.719 31.823 -0.038 0.000 1.050 13 V HN 0.478 nan 8.190 nan 0.000 0.433 14 S N 2.489 118.175 115.700 -0.024 0.000 2.537 14 S HA 0.690 5.160 4.470 -0.000 0.000 0.301 14 S C -0.064 174.506 174.600 -0.050 0.000 1.092 14 S CA -0.612 57.572 58.200 -0.026 0.000 1.048 14 S CB 1.415 64.603 63.200 -0.020 0.000 1.053 14 S HN 0.773 nan 8.310 nan 0.000 0.501 15 I N 2.234 122.768 120.570 -0.060 0.000 2.845 15 I HA 0.039 4.209 4.170 -0.000 0.000 0.296 15 I C 1.578 177.645 176.117 -0.083 0.000 1.216 15 I CA 1.062 62.316 61.300 -0.077 0.000 1.438 15 I CB -0.078 37.867 38.000 -0.091 0.000 1.342 15 I HN 1.053 nan 8.210 nan 0.000 0.577 16 G N 4.531 113.275 108.800 -0.093 0.000 2.220 16 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.269 16 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.269 16 G C 0.189 175.035 174.900 -0.091 0.000 0.977 16 G CA 0.183 45.226 45.100 -0.094 0.000 0.634 16 G HN 0.474 nan 8.290 nan 0.000 0.539 17 V N 2.449 122.312 119.914 -0.085 0.000 2.318 17 V HA 0.390 4.510 4.120 -0.000 0.000 0.271 17 V C -1.589 174.450 176.094 -0.091 0.000 1.030 17 V CA -1.605 60.649 62.300 -0.077 0.000 0.844 17 V CB 1.300 33.088 31.823 -0.059 0.000 1.015 17 V HN 0.086 nan 8.190 nan 0.000 0.460 18 P HA 0.164 nan 4.420 nan 0.000 0.261 18 P C -0.370 176.869 177.300 -0.102 0.000 1.165 18 P CA 0.688 63.719 63.100 -0.115 0.000 0.759 18 P CB 0.489 32.129 31.700 -0.101 0.000 0.772 19 A N 2.425 125.171 122.820 -0.123 0.000 2.539 19 A HA 0.779 5.099 4.320 -0.000 0.000 0.296 19 A C -0.487 177.019 177.584 -0.130 0.000 1.073 19 A CA -0.405 51.569 52.037 -0.105 0.000 0.700 19 A CB 1.522 20.463 19.000 -0.099 0.000 1.296 19 A HN 0.485 nan 8.150 nan 0.000 0.405 20 T N -0.347 114.144 114.554 -0.105 0.000 2.876 20 T HA 0.728 5.078 4.350 -0.000 0.000 0.289 20 T C -0.716 173.908 174.700 -0.127 0.000 1.014 20 T CA -0.571 61.450 62.100 -0.132 0.000 0.986 20 T CB 0.836 69.643 68.868 -0.101 0.000 1.021 20 T HN 0.532 nan 8.240 nan 0.000 0.458 21 L N 2.334 123.430 121.223 -0.211 0.000 2.322 21 L HA 0.688 5.028 4.340 -0.000 0.000 0.281 21 L C 0.521 177.326 176.870 -0.108 0.000 1.014 21 L CA -0.986 53.750 54.840 -0.174 0.000 0.815 21 L CB 1.749 43.623 42.059 -0.309 0.000 1.247 21 L HN 0.573 nan 8.230 nan 0.000 0.421 22 R N 1.419 121.944 120.500 0.041 0.000 2.892 22 R HA 0.768 5.108 4.340 -0.000 0.000 0.265 22 R C -1.474 174.973 176.300 0.244 0.000 1.025 22 R CA -0.621 55.560 56.100 0.136 0.000 0.982 22 R CB 2.331 32.647 30.300 0.027 0.000 1.185 22 R HN 0.661 nan 8.270 nan 0.000 0.484 23 c N 1.461 120.209 118.600 0.246 0.000 2.924 23 c HA 0.386 4.956 4.570 -0.000 0.000 0.400 23 c C -0.683 173.452 174.090 0.075 0.000 1.032 23 c CA -0.478 55.939 56.329 0.148 0.000 1.236 23 c CB 0.586 43.167 42.510 0.119 0.000 1.660 23 c HN 0.917 nan 8.230 nan 0.000 0.510 24 S N 6.168 121.890 115.700 0.036 0.000 2.585 24 S HA 0.675 5.145 4.470 -0.000 0.000 0.277 24 S C -0.420 174.184 174.600 0.005 0.000 1.241 24 S CA -0.622 57.592 58.200 0.025 0.000 1.041 24 S CB 1.492 64.704 63.200 0.019 0.000 0.987 24 S HN 0.994 nan 8.310 nan 0.000 0.512 25 M N 2.332 121.937 119.600 0.007 0.000 2.180 25 M HA 0.385 4.865 4.480 -0.000 0.000 0.350 25 M C -0.768 175.536 176.300 0.006 0.000 1.125 25 M CA -0.216 55.079 55.300 -0.008 0.000 1.031 25 M CB 0.833 33.432 32.600 -0.001 0.000 1.623 25 M HN 0.741 nan 8.290 nan 0.000 0.451 26 K N 3.957 124.356 120.400 -0.002 0.000 3.122 26 K HA 0.361 4.681 4.320 -0.000 0.000 0.193 26 K C 0.176 176.782 176.600 0.010 0.000 1.141 26 K CA -0.255 56.037 56.287 0.009 0.000 0.975 26 K CB 0.998 33.503 32.500 0.008 0.000 1.173 26 K HN 1.004 nan 8.250 nan 0.000 0.546 27 G N -0.003 108.809 108.800 0.020 0.000 3.198 27 G HA2 0.046 4.005 3.960 -0.000 0.000 0.212 27 G HA3 0.046 4.005 3.960 -0.000 0.000 0.212 27 G C 0.205 175.144 174.900 0.065 0.000 1.467 27 G CA -0.021 45.097 45.100 0.031 0.000 0.740 27 G HN 0.125 nan 8.290 nan 0.000 0.930 28 E N -0.389 119.875 120.200 0.108 0.000 2.489 28 E HA 0.658 5.008 4.350 -0.000 0.000 0.201 28 E C -0.701 175.977 176.600 0.131 0.000 0.752 28 E CA -0.568 55.917 56.400 0.142 0.000 0.948 28 E CB 0.857 30.710 29.700 0.256 0.000 1.871 28 E HN 0.296 nan 8.360 nan 0.000 0.383 29 A N 1.017 123.912 122.820 0.124 0.000 2.289 29 A HA 0.286 4.606 4.320 -0.000 0.000 0.298 29 A C 0.812 178.475 177.584 0.132 0.000 1.208 29 A CA -0.273 51.814 52.037 0.084 0.000 0.845 29 A CB 0.031 19.047 19.000 0.026 0.000 1.125 29 A HN 0.518 nan 8.150 nan 0.000 0.517 30 I N 3.121 123.761 120.570 0.117 0.000 2.502 30 I HA -0.176 3.994 4.170 -0.000 0.000 0.258 30 I C 2.063 178.241 176.117 0.102 0.000 1.172 30 I CA 2.208 63.589 61.300 0.135 0.000 1.430 30 I CB -0.185 37.867 38.000 0.086 0.000 1.086 30 I HN 0.697 nan 8.210 nan 0.000 0.440 31 G N 0.002 108.822 108.800 0.033 0.000 2.421 31 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 31 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 31 G C 1.292 176.136 174.900 -0.092 0.000 1.143 31 G CA 0.422 45.505 45.100 -0.029 0.000 0.784 31 G HN 0.445 nan 8.290 nan 0.000 0.541 32 N N -0.103 118.501 118.700 -0.160 0.000 2.501 32 N HA 0.082 4.822 4.740 -0.000 0.000 0.195 32 N C -0.934 174.242 175.510 -0.557 0.000 1.213 32 N CA 0.425 53.263 53.050 -0.354 0.000 0.864 32 N CB 0.170 38.381 38.487 -0.460 0.000 0.999 32 N HN 0.315 nan 8.380 nan 0.000 0.454 33 Y N -0.755 119.564 120.300 0.032 0.000 2.492 33 Y HA 0.311 4.861 4.550 -0.000 0.000 0.346 33 Y C -0.615 175.335 175.900 0.083 0.000 0.997 33 Y CA -1.157 56.994 58.100 0.085 0.000 1.025 33 Y CB 0.757 39.245 38.460 0.046 0.000 1.263 33 Y HN -0.114 nan 8.280 nan 0.000 0.454 34 Y N 2.845 123.239 120.300 0.157 0.000 2.336 34 Y HA 0.439 4.989 4.550 -0.000 0.000 0.335 34 Y C -0.307 175.624 175.900 0.052 0.000 1.046 34 Y CA -0.485 57.659 58.100 0.075 0.000 1.198 34 Y CB 0.533 39.012 38.460 0.031 0.000 1.182 34 Y HN 0.345 nan 8.280 nan 0.000 0.502 35 I N 4.282 124.956 120.570 0.174 0.000 2.428 35 I HA 0.269 4.439 4.170 -0.000 0.000 0.296 35 I C -0.542 175.628 176.117 0.088 0.000 0.985 35 I CA -0.318 61.032 61.300 0.085 0.000 1.260 35 I CB 0.973 39.028 38.000 0.091 0.000 1.389 35 I HN 0.572 nan 8.210 nan 0.000 0.484 36 N N 3.880 122.553 118.700 -0.045 0.000 2.265 36 N HA 0.612 5.352 4.740 -0.000 0.000 0.300 36 N C -1.820 173.594 175.510 -0.160 0.000 1.148 36 N CA -0.656 52.392 53.050 -0.003 0.000 0.772 36 N CB 1.281 39.807 38.487 0.066 0.000 1.434 36 N HN 0.410 nan 8.380 nan 0.000 0.481 37 W N 0.905 122.155 121.300 -0.084 0.000 2.683 37 W HA 0.517 5.177 4.660 -0.000 0.000 0.329 37 W C -1.003 175.344 176.519 -0.287 0.000 1.037 37 W CA -0.386 56.932 57.345 -0.045 0.000 1.232 37 W CB 0.952 30.391 29.460 -0.035 0.000 1.390 37 W HN 0.395 nan 8.180 nan 0.000 0.465 38 Y N 1.768 122.245 120.300 0.295 0.000 2.602 38 Y HA 0.704 5.254 4.550 -0.000 0.000 0.342 38 Y C 0.201 176.204 175.900 0.171 0.000 1.029 38 Y CA -1.491 56.715 58.100 0.177 0.000 1.080 38 Y CB 2.351 40.976 38.460 0.274 0.000 1.284 38 Y HN 0.401 nan 8.280 nan 0.000 0.485 39 R N 0.300 120.892 120.500 0.153 0.000 2.739 39 R HA 0.689 5.029 4.340 -0.000 0.000 0.271 39 R C -2.100 174.192 176.300 -0.014 0.000 1.010 39 R CA -1.236 54.770 56.100 -0.158 0.000 0.897 39 R CB 2.003 31.826 30.300 -0.796 0.000 1.236 39 R HN 0.566 nan 8.270 nan 0.000 0.466 40 K N 1.620 121.995 120.400 -0.042 0.000 2.502 40 K HA 0.326 4.646 4.320 -0.000 0.000 0.254 40 K C -1.175 175.424 176.600 -0.001 0.000 0.947 40 K CA -0.605 55.708 56.287 0.044 0.000 0.834 40 K CB 2.337 34.927 32.500 0.150 0.000 1.112 40 K HN 0.860 nan 8.250 nan 0.000 0.427 41 T N -0.900 113.670 114.554 0.026 0.000 2.926 41 T HA 0.266 4.616 4.350 -0.000 0.000 0.289 41 T C -0.258 174.475 174.700 0.055 0.000 1.054 41 T CA -1.068 61.062 62.100 0.050 0.000 1.015 41 T CB 1.320 70.235 68.868 0.078 0.000 1.167 41 T HN 0.543 nan 8.240 nan 0.000 0.526 42 Q N 0.560 120.394 119.800 0.057 0.000 2.330 42 Q HA 0.442 4.782 4.340 -0.000 0.000 0.279 42 Q C 1.170 177.197 176.000 0.046 0.000 1.024 42 Q CA 0.449 56.281 55.803 0.047 0.000 0.900 42 Q CB 0.049 28.814 28.738 0.044 0.000 1.221 42 Q HN 1.465 nan 8.270 nan 0.000 0.396 43 G N 2.940 111.763 108.800 0.038 0.000 5.219 43 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 43 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 43 G C -0.344 174.582 174.900 0.044 0.000 1.495 43 G CA -0.009 45.114 45.100 0.038 0.000 0.988 43 G HN 0.735 nan 8.290 nan 0.000 0.707 44 N N 2.578 121.313 118.700 0.058 0.000 2.408 44 N HA 0.491 5.231 4.740 -0.000 0.000 0.257 44 N C -0.609 174.940 175.510 0.065 0.000 1.064 44 N CA 0.476 53.568 53.050 0.070 0.000 0.952 44 N CB 1.314 39.860 38.487 0.099 0.000 1.093 44 N HN 0.442 nan 8.380 nan 0.000 0.490 45 T N 2.207 116.793 114.554 0.053 0.000 2.824 45 T HA 0.239 4.589 4.350 -0.000 0.000 0.280 45 T C 0.727 175.453 174.700 0.044 0.000 0.995 45 T CA -0.439 61.684 62.100 0.039 0.000 1.009 45 T CB 0.761 69.637 68.868 0.013 0.000 0.955 45 T HN 0.503 nan 8.240 nan 0.000 0.452 46 M N 3.695 123.322 119.600 0.045 0.000 3.179 46 M HA -0.157 4.323 4.480 -0.000 0.000 0.169 46 M C 0.198 176.595 176.300 0.162 0.000 1.319 46 M CA 0.250 55.587 55.300 0.061 0.000 0.819 46 M CB -1.542 31.019 32.600 -0.065 0.000 1.251 46 M HN 0.801 nan 8.290 nan 0.000 0.673 47 T N 0.330 114.991 114.554 0.180 0.000 2.902 47 T HA 0.644 4.994 4.350 -0.000 0.000 0.283 47 T C -0.266 174.512 174.700 0.129 0.000 1.009 47 T CA -0.936 61.264 62.100 0.165 0.000 1.051 47 T CB 1.334 70.275 68.868 0.122 0.000 0.999 47 T HN 0.450 nan 8.240 nan 0.000 0.474 48 F N 2.567 122.453 119.950 -0.106 0.000 2.456 48 F HA 0.506 5.033 4.527 -0.000 0.000 0.358 48 F C 0.323 175.690 175.800 -0.721 0.000 1.095 48 F CA -1.243 56.479 58.000 -0.464 0.000 1.216 48 F CB 0.101 38.917 39.000 -0.308 0.000 1.125 48 F HN 0.610 nan 8.300 nan 0.000 0.549 49 I N 4.476 124.084 120.570 -1.603 0.000 3.345 49 I HA 0.142 4.311 4.170 -0.000 0.000 0.258 49 I C -1.003 174.310 176.117 -1.340 0.000 1.134 49 I CA -0.170 60.209 61.300 -1.536 0.000 1.457 49 I CB 0.203 37.650 38.000 -0.922 0.000 1.425 49 I HN 0.551 nan 8.210 nan 0.000 0.461 50 Y N 1.247 120.772 120.300 -1.291 0.000 2.534 50 Y HA 0.622 5.172 4.550 -0.000 0.000 0.345 50 Y C -0.929 174.776 175.900 -0.325 0.000 1.031 50 Y CA -1.159 56.430 58.100 -0.852 0.000 1.022 50 Y CB 1.554 39.705 38.460 -0.517 0.000 1.292 50 Y HN -0.120 nan 8.280 nan 0.000 0.459 51 R N 3.987 123.968 120.500 -0.866 0.000 2.574 51 R HA 0.292 4.632 4.340 -0.000 0.000 0.288 51 R C -1.264 174.525 176.300 -0.853 0.000 1.004 51 R CA -0.879 54.955 56.100 -0.445 0.000 0.895 51 R CB 1.587 31.899 30.300 0.021 0.000 1.191 51 R HN 0.857 nan 8.270 nan 0.000 0.444 52 E N 3.856 123.836 120.200 -0.365 0.000 3.715 52 E HA -0.220 4.130 4.350 -0.000 0.000 0.296 52 E C -1.036 175.487 176.600 -0.130 0.000 0.773 52 E CA 1.389 57.721 56.400 -0.114 0.000 1.017 52 E CB 0.159 29.866 29.700 0.012 0.000 0.914 52 E HN 0.393 nan 8.360 nan 0.000 0.552 53 K N 4.849 125.278 120.400 0.048 0.000 6.451 53 K HA -0.217 4.103 4.320 -0.000 0.000 0.695 53 K C -0.356 176.303 176.600 0.097 0.000 1.739 53 K CA 1.023 57.378 56.287 0.113 0.000 1.661 53 K CB -1.118 31.418 32.500 0.059 0.000 1.886 53 K HN 0.941 nan 8.250 nan 0.000 0.334 54 D N -0.387 120.189 120.400 0.294 0.000 3.044 54 D HA -0.254 4.386 4.640 -0.000 0.000 0.223 54 D C 0.220 176.686 176.300 0.276 0.000 1.191 54 D CA 1.463 55.702 54.000 0.398 0.000 0.881 54 D CB -0.399 40.577 40.800 0.293 0.000 1.115 54 D HN 0.503 nan 8.370 nan 0.000 0.408 55 I N 1.052 121.555 120.570 -0.112 0.000 2.322 55 I HA 0.145 4.315 4.170 -0.000 0.000 0.292 55 I C 0.198 176.199 176.117 -0.194 0.000 1.060 55 I CA -0.243 61.027 61.300 -0.051 0.000 1.309 55 I CB 0.347 38.321 38.000 -0.044 0.000 1.415 55 I HN -0.172 nan 8.210 nan 0.000 0.492 56 Y N 3.755 124.161 120.300 0.176 0.000 2.509 56 Y HA 0.621 5.171 4.550 -0.000 0.000 0.341 56 Y C 0.890 176.914 175.900 0.207 0.000 1.038 56 Y CA -0.686 57.495 58.100 0.136 0.000 1.089 56 Y CB 1.862 40.441 38.460 0.197 0.000 1.241 56 Y HN 0.542 nan 8.280 nan 0.000 0.468 57 G N 1.112 110.029 108.800 0.196 0.000 2.528 57 G HA2 0.441 4.401 3.960 -0.000 0.000 0.289 57 G HA3 0.441 4.401 3.960 -0.000 0.000 0.289 57 G C -2.860 172.303 174.900 0.437 0.000 1.192 57 G CA -1.855 43.431 45.100 0.309 0.000 0.921 57 G HN 0.327 nan 8.290 nan 0.000 0.512 58 P HA 0.167 nan 4.420 nan 0.000 0.258 58 P C 0.834 178.317 177.300 0.305 0.000 1.187 58 P CA 1.732 65.004 63.100 0.287 0.000 0.767 58 P CB 0.631 32.459 31.700 0.213 0.000 0.770 59 G N 2.025 110.946 108.800 0.202 0.000 2.136 59 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.242 59 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.242 59 G C 0.442 175.323 174.900 -0.033 0.000 0.989 59 G CA -0.322 44.810 45.100 0.054 0.000 0.682 59 G HN 0.442 nan 8.290 nan 0.000 0.522 60 F N -0.170 119.881 119.950 0.169 0.000 2.717 60 F HA 0.346 4.873 4.527 -0.000 0.000 0.297 60 F C 2.204 178.135 175.800 0.218 0.000 1.113 60 F CA 0.816 58.979 58.000 0.272 0.000 1.319 60 F CB 0.283 39.395 39.000 0.187 0.000 1.097 60 F HN 0.192 nan 8.300 nan 0.000 0.595 61 K N 0.629 121.096 120.400 0.113 0.000 2.097 61 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 61 K C 1.412 177.870 176.600 -0.236 0.000 1.050 61 K CA 1.668 57.697 56.287 -0.430 0.000 0.938 61 K CB -0.014 32.265 32.500 -0.369 0.000 0.718 61 K HN 0.102 nan 8.250 nan 0.000 0.442 62 D N 0.309 120.655 120.400 -0.089 0.000 2.084 62 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 62 D C 1.667 177.905 176.300 -0.103 0.000 0.985 62 D CA 1.042 54.989 54.000 -0.088 0.000 0.826 62 D CB -0.247 40.514 40.800 -0.065 0.000 0.978 62 D HN 0.231 nan 8.370 nan 0.000 0.456 63 N N -0.669 117.981 118.700 -0.083 0.000 2.368 63 N HA -0.027 4.713 4.740 -0.000 0.000 0.176 63 N C 0.002 175.296 175.510 -0.360 0.000 1.021 63 N CA 0.189 53.098 53.050 -0.236 0.000 0.888 63 N CB 0.409 38.706 38.487 -0.317 0.000 0.995 63 N HN 0.009 nan 8.380 nan 0.000 0.437 64 F N 0.378 120.328 119.950 -0.001 0.000 2.497 64 F HA 0.468 4.995 4.527 -0.000 0.000 0.331 64 F C 0.445 176.272 175.800 0.044 0.000 1.060 64 F CA -0.720 57.311 58.000 0.052 0.000 0.989 64 F CB 1.498 40.632 39.000 0.223 0.000 1.245 64 F HN -0.216 nan 8.300 nan 0.000 0.486 65 Q N 0.914 120.845 119.800 0.218 0.000 2.406 65 Q HA 0.428 4.768 4.340 -0.000 0.000 0.244 65 Q C -0.868 175.081 176.000 -0.086 0.000 0.884 65 Q CA -0.442 55.437 55.803 0.126 0.000 0.813 65 Q CB 1.700 30.438 28.738 -0.000 0.000 1.368 65 Q HN 0.919 nan 8.270 nan 0.000 0.439 66 G N 2.122 110.724 108.800 -0.329 0.000 2.476 66 G HA2 0.529 4.489 3.960 -0.000 0.000 0.286 66 G HA3 0.529 4.489 3.960 -0.000 0.000 0.286 66 G C -0.813 173.747 174.900 -0.566 0.000 1.177 66 G CA 0.139 44.673 45.100 -0.944 0.000 0.870 66 G HN 0.634 nan 8.290 nan 0.000 0.528 67 D N -1.057 119.146 120.400 -0.328 0.000 2.742 67 D HA 0.257 4.897 4.640 -0.000 0.000 0.262 67 D C -1.106 175.221 176.300 0.044 0.000 1.240 67 D CA -0.408 53.552 54.000 -0.067 0.000 0.752 67 D CB 2.065 42.837 40.800 -0.046 0.000 1.290 67 D HN 0.522 nan 8.370 nan 0.000 0.420 68 I N -1.084 119.533 120.570 0.078 0.000 2.545 68 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 68 I C -0.782 175.371 176.117 0.061 0.000 1.040 68 I CA -0.628 60.728 61.300 0.094 0.000 1.068 68 I CB 2.390 40.453 38.000 0.106 0.000 1.251 68 I HN 0.054 nan 8.210 nan 0.000 0.424 69 D N 6.687 127.123 120.400 0.059 0.000 2.622 69 D HA 0.327 4.967 4.640 -0.000 0.000 0.262 69 D C 1.211 177.535 176.300 0.040 0.000 1.189 69 D CA -0.352 53.673 54.000 0.041 0.000 0.985 69 D CB 0.700 41.522 40.800 0.037 0.000 0.994 69 D HN 0.719 nan 8.370 nan 0.000 0.513 70 I N 1.457 122.049 120.570 0.036 0.000 2.381 70 I HA -0.344 3.825 4.170 -0.000 0.000 0.255 70 I C 2.559 178.692 176.117 0.026 0.000 1.140 70 I CA 0.922 62.240 61.300 0.031 0.000 1.404 70 I CB -0.274 37.739 38.000 0.021 0.000 1.075 70 I HN 0.289 nan 8.210 nan 0.000 0.433 71 A N 0.697 123.531 122.820 0.023 0.000 1.896 71 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 71 A C 1.758 179.355 177.584 0.022 0.000 1.206 71 A CA 1.960 54.008 52.037 0.020 0.000 0.647 71 A CB -0.284 18.727 19.000 0.018 0.000 0.828 71 A HN 0.280 nan 8.150 nan 0.000 0.455 72 K N -0.295 120.120 120.400 0.026 0.000 3.163 72 K HA 0.246 4.566 4.320 -0.000 0.000 0.186 72 K C -0.604 176.016 176.600 0.034 0.000 1.111 72 K CA -0.386 55.917 56.287 0.027 0.000 0.918 72 K CB -0.089 32.426 32.500 0.024 0.000 1.059 72 K HN 0.374 nan 8.250 nan 0.000 0.558 73 N N 0.817 119.540 118.700 0.039 0.000 2.718 73 N HA -0.250 4.490 4.740 -0.000 0.000 0.268 73 N C -1.027 174.514 175.510 0.052 0.000 0.965 73 N CA 0.737 53.816 53.050 0.049 0.000 0.817 73 N CB -0.575 37.942 38.487 0.051 0.000 0.914 73 N HN 0.222 nan 8.380 nan 0.000 0.558 74 L N -0.054 121.204 121.223 0.059 0.000 2.325 74 L HA 0.704 5.044 4.340 -0.000 0.000 0.278 74 L C 0.233 177.171 176.870 0.113 0.000 1.023 74 L CA -0.742 54.143 54.840 0.075 0.000 0.811 74 L CB 1.856 43.953 42.059 0.062 0.000 1.249 74 L HN 0.260 nan 8.230 nan 0.000 0.431 75 A N 3.700 126.619 122.820 0.165 0.000 2.303 75 A HA 0.746 5.066 4.320 -0.000 0.000 0.320 75 A C -0.879 176.968 177.584 0.438 0.000 1.192 75 A CA -0.488 51.721 52.037 0.287 0.000 0.821 75 A CB 1.046 20.177 19.000 0.219 0.000 1.188 75 A HN 0.683 nan 8.150 nan 0.000 0.492 76 V N 0.872 120.967 119.914 0.301 0.000 2.823 76 V HA 0.908 5.028 4.120 -0.000 0.000 0.312 76 V C -1.031 174.907 176.094 -0.260 0.000 1.072 76 V CA -0.948 61.392 62.300 0.067 0.000 0.937 76 V CB 1.580 33.396 31.823 -0.011 0.000 1.013 76 V HN 1.076 nan 8.190 nan 0.000 0.430 77 L N 2.856 123.724 121.223 -0.591 0.000 2.441 77 L HA 0.623 4.963 4.340 -0.000 0.000 0.270 77 L C -0.554 176.066 176.870 -0.417 0.000 0.973 77 L CA -0.377 54.007 54.840 -0.761 0.000 0.842 77 L CB 1.609 42.752 42.059 -1.526 0.000 1.239 77 L HN 0.976 nan 8.230 nan 0.000 0.406 78 K N 5.799 126.053 120.400 -0.243 0.000 2.183 78 K HA 0.576 4.896 4.320 -0.000 0.000 0.274 78 K C -1.081 175.419 176.600 -0.166 0.000 1.009 78 K CA -0.566 55.614 56.287 -0.179 0.000 0.888 78 K CB 0.886 33.303 32.500 -0.138 0.000 1.078 78 K HN 0.713 nan 8.250 nan 0.000 0.459 79 I N 7.088 127.518 120.570 -0.234 0.000 2.312 79 I HA 0.068 4.238 4.170 -0.000 0.000 0.290 79 I C 1.105 177.020 176.117 -0.337 0.000 1.008 79 I CA -0.492 60.555 61.300 -0.421 0.000 1.226 79 I CB 1.162 38.927 38.000 -0.392 0.000 1.371 79 I HN 0.641 nan 8.210 nan 0.000 0.468 80 L N 5.366 126.371 121.223 -0.364 0.000 2.034 80 L HA 0.153 4.493 4.340 -0.000 0.000 0.203 80 L C 1.294 178.028 176.870 -0.225 0.000 1.074 80 L CA 0.797 55.490 54.840 -0.244 0.000 0.748 80 L CB -0.229 41.704 42.059 -0.209 0.000 0.905 80 L HN 0.694 nan 8.230 nan 0.000 0.439 81 A N 0.084 122.744 122.820 -0.266 0.000 2.802 81 A HA 0.544 4.864 4.320 -0.000 0.000 0.344 81 A C -2.462 174.994 177.584 -0.213 0.000 1.215 81 A CA -1.301 50.614 52.037 -0.203 0.000 0.821 81 A CB -0.188 18.712 19.000 -0.166 0.000 1.099 81 A HN -0.047 nan 8.150 nan 0.000 0.479 82 P HA 0.176 nan 4.420 nan 0.000 0.267 82 P C 0.379 177.620 177.300 -0.099 0.000 1.201 82 P CA 0.596 63.608 63.100 -0.147 0.000 0.775 82 P CB 0.900 32.533 31.700 -0.113 0.000 0.854 83 S N 0.150 115.815 115.700 -0.058 0.000 2.752 83 S HA 0.342 4.811 4.470 -0.000 0.000 0.284 83 S C 0.723 175.322 174.600 -0.003 0.000 1.189 83 S CA -0.664 57.511 58.200 -0.042 0.000 0.835 83 S CB 0.894 64.065 63.200 -0.047 0.000 1.192 83 S HN 0.216 nan 8.310 nan 0.000 0.506 84 E N 1.210 121.407 120.200 -0.005 0.000 2.038 84 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 84 E C 1.865 178.495 176.600 0.051 0.000 1.000 84 E CA 1.532 57.943 56.400 0.018 0.000 0.803 84 E CB -0.358 29.345 29.700 0.006 0.000 0.750 84 E HN 0.573 nan 8.360 nan 0.000 0.448 85 R N 0.794 121.322 120.500 0.046 0.000 2.261 85 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 85 R C 0.708 177.091 176.300 0.139 0.000 1.141 85 R CA 1.183 57.327 56.100 0.073 0.000 1.001 85 R CB -0.181 30.147 30.300 0.046 0.000 0.866 85 R HN 0.254 nan 8.270 nan 0.000 0.468 86 D N 0.310 120.808 120.400 0.163 0.000 2.339 86 D HA -0.045 4.595 4.640 -0.000 0.000 0.217 86 D C 0.122 176.622 176.300 0.333 0.000 1.050 86 D CA 0.250 54.433 54.000 0.304 0.000 0.856 86 D CB 0.136 41.085 40.800 0.248 0.000 0.922 86 D HN 0.305 nan 8.370 nan 0.000 0.518 87 E N 0.615 120.942 120.200 0.211 0.000 2.290 87 E HA 0.401 4.751 4.350 -0.000 0.000 0.277 87 E C 0.243 176.961 176.600 0.196 0.000 1.035 87 E CA -0.237 56.280 56.400 0.196 0.000 0.873 87 E CB 0.603 30.376 29.700 0.122 0.000 1.029 87 E HN 0.159 nan 8.360 nan 0.000 0.419 88 G N 2.327 111.265 108.800 0.229 0.000 2.367 88 G HA2 0.090 4.050 3.960 -0.000 0.000 0.272 88 G HA3 0.090 4.050 3.960 -0.000 0.000 0.272 88 G C -1.228 173.751 174.900 0.131 0.000 1.271 88 G CA -0.667 44.509 45.100 0.126 0.000 0.893 88 G HN 0.452 nan 8.290 nan 0.000 0.485 89 S N -0.661 115.025 115.700 -0.023 0.000 2.565 89 S HA 0.743 5.213 4.470 -0.000 0.000 0.290 89 S C -1.484 172.912 174.600 -0.339 0.000 1.150 89 S CA -0.212 57.921 58.200 -0.113 0.000 1.058 89 S CB 1.165 64.249 63.200 -0.194 0.000 1.032 89 S HN 0.416 nan 8.310 nan 0.000 0.510 90 Y N 1.193 121.348 120.300 -0.243 0.000 2.350 90 Y HA 0.487 5.037 4.550 0.000 0.000 0.338 90 Y C -0.870 174.972 175.900 -0.098 0.000 0.961 90 Y CA -0.760 57.332 58.100 -0.013 0.000 1.100 90 Y CB 1.156 39.716 38.460 0.167 0.000 1.179 90 Y HN 0.580 nan 8.280 nan 0.000 0.454 91 Y N 1.704 122.260 120.300 0.428 0.000 2.393 91 Y HA 0.557 5.107 4.550 -0.000 0.000 0.341 91 Y C -0.197 175.782 175.900 0.132 0.000 0.988 91 Y CA -1.423 56.869 58.100 0.319 0.000 1.078 91 Y CB 1.358 40.022 38.460 0.339 0.000 1.203 91 Y HN 0.602 nan 8.280 nan 0.000 0.453 92 c N 1.119 119.674 118.600 -0.076 0.000 2.329 92 c HA 0.995 5.565 4.570 -0.000 0.000 0.329 92 c C 0.069 173.955 174.090 -0.340 0.000 1.275 92 c CA -0.923 54.998 56.329 -0.681 0.000 1.726 92 c CB -0.194 41.670 42.510 -1.077 0.000 2.291 92 c HN 0.961 nan 8.230 nan 0.000 0.514 93 A N 2.090 124.653 122.820 -0.428 0.000 2.449 93 A HA 0.937 5.257 4.320 -0.000 0.000 0.302 93 A C -0.170 177.206 177.584 -0.346 0.000 1.048 93 A CA -0.330 51.377 52.037 -0.551 0.000 0.708 93 A CB 0.775 19.115 19.000 -1.100 0.000 1.274 93 A HN 1.829 nan 8.150 nan 0.000 0.410 94 C N 0.756 119.872 119.300 -0.307 0.000 2.871 94 C HA 1.039 5.499 4.460 -0.000 0.000 0.351 94 C C -1.157 173.759 174.990 -0.123 0.000 1.338 94 C CA -0.183 58.736 59.018 -0.166 0.000 1.686 94 C CB 1.843 29.454 27.740 -0.216 0.000 2.135 94 C HN 1.090 nan 8.230 nan 0.000 0.476 95 D N -0.795 119.652 120.400 0.077 0.000 2.694 95 D HA 0.357 4.997 4.640 -0.000 0.000 0.260 95 D C -0.765 175.822 176.300 0.478 0.000 1.250 95 D CA -0.085 54.014 54.000 0.165 0.000 0.763 95 D CB 0.910 41.731 40.800 0.036 0.000 1.311 95 D HN 0.841 nan 8.370 nan 0.000 0.420 96 T N -1.289 113.507 114.554 0.402 0.000 2.788 96 T HA 0.503 4.853 4.350 -0.000 0.000 0.287 96 T C 0.494 175.348 174.700 0.258 0.000 1.007 96 T CA -0.693 61.600 62.100 0.322 0.000 1.005 96 T CB 0.338 69.390 68.868 0.307 0.000 1.012 96 T HN 0.438 nan 8.240 nan 0.000 0.530 97 L N -0.909 120.417 121.223 0.173 0.000 2.417 97 L HA 0.730 5.070 4.340 -0.000 0.000 0.259 97 L C 0.691 177.572 176.870 0.018 0.000 1.023 97 L CA -0.686 54.267 54.840 0.188 0.000 0.901 97 L CB 0.093 42.358 42.059 0.344 0.000 1.227 97 L HN 1.100 nan 8.230 nan 0.000 0.454 98 G N 1.923 110.687 108.800 -0.060 0.000 2.363 98 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.286 98 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.286 98 G C -0.040 174.512 174.900 -0.580 0.000 0.975 98 G CA 0.388 45.235 45.100 -0.422 0.000 1.309 98 G HN 0.739 nan 8.290 nan 0.000 0.491 99 M N 1.046 120.072 119.600 -0.956 0.000 2.198 99 M HA 0.591 5.071 4.480 -0.000 0.000 0.315 99 M C 1.281 177.326 176.300 -0.426 0.000 1.134 99 M CA -0.193 54.800 55.300 -0.510 0.000 1.171 99 M CB 0.874 33.296 32.600 -0.296 0.000 1.413 99 M HN 0.623 nan 8.290 nan 0.000 0.467 100 G N 1.959 110.632 108.800 -0.211 0.000 3.197 100 G HA2 0.490 4.450 3.960 -0.000 0.000 0.257 100 G HA3 0.490 4.450 3.960 -0.000 0.000 0.257 100 G C 0.132 174.985 174.900 -0.080 0.000 0.835 100 G CA 0.252 45.271 45.100 -0.134 0.000 2.001 100 G HN 1.081 nan 8.290 nan 0.000 0.625 101 G N 0.586 109.342 108.800 -0.073 0.000 2.435 101 G HA2 0.361 4.321 3.960 -0.000 0.000 0.228 101 G HA3 0.361 4.321 3.960 -0.000 0.000 0.228 101 G C -0.166 174.795 174.900 0.101 0.000 1.198 101 G CA -0.226 44.882 45.100 0.012 0.000 0.948 101 G HN 0.169 nan 8.290 nan 0.000 0.487 102 E N 1.044 121.319 120.200 0.125 0.000 2.336 102 E HA 0.146 4.496 4.350 -0.000 0.000 0.214 102 E C 0.351 177.077 176.600 0.210 0.000 1.144 102 E CA -0.904 55.591 56.400 0.157 0.000 1.294 102 E CB -1.128 28.615 29.700 0.072 0.000 1.263 102 E HN 0.748 nan 8.360 nan 0.000 0.439 103 Y N 0.510 120.805 120.300 -0.008 0.000 2.914 103 Y HA 0.060 4.610 4.550 -0.000 0.000 0.348 103 Y C 0.444 176.338 175.900 -0.010 0.000 1.278 103 Y CA -0.135 57.962 58.100 -0.005 0.000 1.491 103 Y CB 0.166 38.625 38.460 -0.002 0.000 1.334 103 Y HN 0.008 nan 8.280 nan 0.000 0.650 104 T N -0.277 114.200 114.554 -0.129 0.000 2.767 104 T HA 0.201 4.551 4.350 -0.000 0.000 0.284 104 T C -0.490 174.019 174.700 -0.319 0.000 0.973 104 T CA -0.930 61.032 62.100 -0.231 0.000 0.996 104 T CB 1.156 69.966 68.868 -0.097 0.000 0.927 104 T HN 0.623 nan 8.240 nan 0.000 0.456 105 D N 2.239 122.408 120.400 -0.385 0.000 2.663 105 D HA 0.114 4.754 4.640 -0.000 0.000 0.243 105 D C 0.637 176.833 176.300 -0.174 0.000 1.218 105 D CA -0.016 53.798 54.000 -0.310 0.000 0.846 105 D CB -0.037 40.578 40.800 -0.309 0.000 1.014 105 D HN 0.709 nan 8.370 nan 0.000 0.476 106 K N -0.268 120.054 120.400 -0.129 0.000 2.118 106 K HA 0.447 4.767 4.320 -0.000 0.000 0.267 106 K C -0.263 176.283 176.600 -0.091 0.000 0.991 106 K CA -0.657 55.575 56.287 -0.092 0.000 0.916 106 K CB 1.482 33.943 32.500 -0.066 0.000 1.041 106 K HN -0.056 nan 8.250 nan 0.000 0.455 107 L N 2.861 124.016 121.223 -0.114 0.000 2.360 107 L HA 0.483 4.823 4.340 -0.000 0.000 0.271 107 L C -0.006 176.747 176.870 -0.196 0.000 1.057 107 L CA -1.138 53.580 54.840 -0.203 0.000 0.803 107 L CB 0.835 42.681 42.059 -0.355 0.000 1.207 107 L HN 0.590 nan 8.230 nan 0.000 0.445 108 I N 1.130 121.543 120.570 -0.261 0.000 2.378 108 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 108 I C -0.640 175.327 176.117 -0.251 0.000 0.992 108 I CA -0.210 60.985 61.300 -0.175 0.000 1.154 108 I CB 1.529 39.420 38.000 -0.182 0.000 1.315 108 I HN 0.325 nan 8.210 nan 0.000 0.448 109 F N 3.184 123.072 119.950 -0.103 0.000 2.450 109 F HA 0.693 5.219 4.527 -0.000 0.000 0.328 109 F C 0.974 176.742 175.800 -0.053 0.000 1.068 109 F CA -0.193 57.756 58.000 -0.084 0.000 1.007 109 F CB 1.619 40.556 39.000 -0.105 0.000 1.251 109 F HN 0.343 nan 8.300 nan 0.000 0.492 110 G N 0.721 109.664 108.800 0.238 0.000 2.537 110 G HA2 0.444 4.404 3.960 -0.000 0.000 0.323 110 G HA3 0.444 4.404 3.960 -0.000 0.000 0.323 110 G C -1.271 173.762 174.900 0.222 0.000 1.207 110 G CA -0.946 44.238 45.100 0.140 0.000 0.976 110 G HN 0.431 nan 8.290 nan 0.000 0.487 111 K N -0.238 120.256 120.400 0.155 0.000 2.319 111 K HA 0.313 4.633 4.320 -0.000 0.000 0.265 111 K C 0.895 177.608 176.600 0.188 0.000 1.000 111 K CA 0.047 56.441 56.287 0.177 0.000 0.943 111 K CB 0.846 33.410 32.500 0.108 0.000 0.950 111 K HN 0.502 nan 8.250 nan 0.000 0.485 112 G N 0.300 109.204 108.800 0.174 0.000 2.572 112 G HA2 0.165 4.125 3.960 -0.000 0.000 0.261 112 G HA3 0.165 4.125 3.960 -0.000 0.000 0.261 112 G C -0.557 174.292 174.900 -0.085 0.000 1.197 112 G CA -0.266 44.693 45.100 -0.235 0.000 0.870 112 G HN 0.461 nan 8.290 nan 0.000 0.548 113 T N -0.826 113.687 114.554 -0.069 0.000 2.809 113 T HA 0.472 4.822 4.350 -0.000 0.000 0.284 113 T C -0.075 174.670 174.700 0.075 0.000 0.992 113 T CA -0.806 61.327 62.100 0.054 0.000 0.957 113 T CB 0.849 69.792 68.868 0.125 0.000 0.942 113 T HN 0.586 nan 8.240 nan 0.000 0.439 114 R N 3.914 124.458 120.500 0.073 0.000 2.265 114 R HA 0.575 4.915 4.340 -0.000 0.000 0.314 114 R C -0.224 176.149 176.300 0.123 0.000 1.053 114 R CA -0.600 55.559 56.100 0.099 0.000 0.931 114 R CB 0.619 30.961 30.300 0.070 0.000 1.024 114 R HN 0.635 nan 8.270 nan 0.000 0.457 115 V N 1.649 121.667 119.914 0.174 0.000 2.435 115 V HA 0.615 4.735 4.120 -0.000 0.000 0.290 115 V C -0.404 175.762 176.094 0.119 0.000 1.030 115 V CA -0.534 61.838 62.300 0.120 0.000 0.881 115 V CB 1.695 33.561 31.823 0.072 0.000 0.983 115 V HN 0.880 nan 8.190 nan 0.000 0.445 116 T N 2.179 116.781 114.554 0.079 0.000 2.792 116 T HA 0.727 5.077 4.350 -0.000 0.000 0.280 116 T C -0.449 174.287 174.700 0.061 0.000 0.990 116 T CA -0.666 61.479 62.100 0.075 0.000 0.960 116 T CB 1.301 70.209 68.868 0.066 0.000 0.939 116 T HN 0.768 nan 8.240 nan 0.000 0.439 117 V N 3.581 123.533 119.914 0.063 0.000 2.394 117 V HA 0.496 4.616 4.120 -0.000 0.000 0.282 117 V C -0.112 176.010 176.094 0.046 0.000 1.031 117 V CA -0.568 61.757 62.300 0.042 0.000 0.881 117 V CB 1.119 32.962 31.823 0.034 0.000 0.982 117 V HN 0.873 nan 8.190 nan 0.000 0.451 118 E N 4.941 125.162 120.200 0.036 0.000 2.266 118 E HA 0.455 4.805 4.350 -0.000 0.000 0.268 118 E C -2.725 173.865 176.600 -0.017 0.000 0.879 118 E CA -2.136 54.295 56.400 0.053 0.000 0.762 118 E CB 2.486 32.258 29.700 0.119 0.000 1.199 118 E HN 0.345 nan 8.360 nan 0.000 0.422 119 P HA -0.063 nan 4.420 nan 0.000 0.267 119 P C -0.260 177.010 177.300 -0.050 0.000 1.201 119 P CA 0.290 63.291 63.100 -0.165 0.000 0.775 119 P CB 0.404 31.893 31.700 -0.352 0.000 0.854 120 R N 0.424 120.864 120.500 -0.100 0.000 2.490 120 R HA 0.398 4.738 4.340 -0.000 0.000 0.278 120 R C 0.051 176.280 176.300 -0.119 0.000 1.069 120 R CA -0.627 55.429 56.100 -0.074 0.000 1.080 120 R CB 0.169 30.417 30.300 -0.087 0.000 1.030 120 R HN 0.270 nan 8.270 nan 0.000 0.491 121 S N 1.694 117.373 115.700 -0.036 0.000 2.811 121 S HA -0.085 4.385 4.470 -0.000 0.000 0.325 121 S C -0.270 174.232 174.600 -0.164 0.000 1.224 121 S CA 0.150 58.335 58.200 -0.026 0.000 1.125 121 S CB -0.176 63.050 63.200 0.043 0.000 0.867 121 S HN 0.659 nan 8.310 nan 0.000 0.512 122 Q N 5.019 124.585 119.800 -0.390 0.000 2.991 122 Q HA 0.764 5.104 4.340 -0.000 0.000 0.322 122 Q C -2.909 172.974 176.000 -0.194 0.000 0.978 122 Q CA -2.044 53.559 55.803 -0.333 0.000 0.787 122 Q CB 0.648 29.127 28.738 -0.432 0.000 1.492 122 Q HN 0.384 nan 8.270 nan 0.000 0.498 123 P HA 0.183 nan 4.420 nan 0.000 0.281 123 P C -0.872 176.574 177.300 0.243 0.000 1.249 123 P CA -0.227 62.906 63.100 0.056 0.000 0.810 123 P CB 0.780 32.487 31.700 0.013 0.000 1.008 124 H N 0.156 119.347 119.070 0.202 0.000 2.895 124 H HA 0.209 4.765 4.556 -0.000 0.000 0.371 124 H C 0.011 175.490 175.328 0.252 0.000 1.219 124 H CA 0.089 56.324 56.048 0.312 0.000 1.431 124 H CB 0.442 30.330 29.762 0.211 0.000 1.414 124 H HN 0.366 nan 8.280 nan 0.000 0.617 125 T N 1.853 116.683 114.554 0.459 0.000 3.237 125 T HA 0.096 4.446 4.350 -0.000 0.000 0.319 125 T C -0.504 174.429 174.700 0.389 0.000 1.037 125 T CA -0.940 61.367 62.100 0.345 0.000 1.048 125 T CB 1.674 70.711 68.868 0.282 0.000 1.081 125 T HN 0.447 nan 8.240 nan 0.000 0.455 126 K N 4.623 125.200 120.400 0.296 0.000 2.412 126 K HA 0.283 4.603 4.320 -0.000 0.000 0.281 126 K C -2.183 174.564 176.600 0.245 0.000 1.027 126 K CA -1.288 55.168 56.287 0.281 0.000 0.989 126 K CB 0.507 33.119 32.500 0.187 0.000 0.935 126 K HN 0.238 nan 8.250 nan 0.000 0.475 127 P HA 0.150 nan 4.420 nan 0.000 0.280 127 P C -1.103 176.269 177.300 0.119 0.000 1.272 127 P CA -0.636 62.557 63.100 0.154 0.000 0.819 127 P CB 1.292 33.006 31.700 0.023 0.000 1.122 128 S N -0.595 115.128 115.700 0.038 0.000 2.608 128 S HA 0.543 5.013 4.470 -0.000 0.000 0.291 128 S C -0.274 173.994 174.600 -0.554 0.000 1.146 128 S CA -0.635 57.382 58.200 -0.306 0.000 1.043 128 S CB 1.133 64.212 63.200 -0.202 0.000 1.037 128 S HN 0.263 nan 8.310 nan 0.000 0.520 129 V N 2.921 122.119 119.914 -1.195 0.000 2.569 129 V HA 0.558 4.678 4.120 -0.000 0.000 0.301 129 V C -1.416 174.061 176.094 -1.028 0.000 1.044 129 V CA -0.530 61.331 62.300 -0.732 0.000 0.874 129 V CB 0.852 32.498 31.823 -0.295 0.000 1.002 129 V HN 0.815 nan 8.190 nan 0.000 0.424 130 F N 3.301 123.132 119.950 -0.199 0.000 2.611 130 F HA 0.841 5.368 4.527 -0.000 0.000 0.324 130 F C -0.087 175.683 175.800 -0.051 0.000 1.061 130 F CA -1.235 56.688 58.000 -0.128 0.000 0.954 130 F CB 2.199 41.122 39.000 -0.129 0.000 1.301 130 F HN 0.311 nan 8.300 nan 0.000 0.482 131 V N 4.401 124.420 119.914 0.174 0.000 2.612 131 V HA 0.615 4.735 4.120 -0.000 0.000 0.301 131 V C -1.134 175.020 176.094 0.099 0.000 1.059 131 V CA -0.696 61.668 62.300 0.107 0.000 0.886 131 V CB 1.646 33.507 31.823 0.064 0.000 1.007 131 V HN 0.725 nan 8.190 nan 0.000 0.426 132 M N 5.052 124.704 119.600 0.087 0.000 2.508 132 M HA 0.727 5.207 4.480 -0.000 0.000 0.327 132 M C -1.055 175.290 176.300 0.074 0.000 1.160 132 M CA -0.669 54.673 55.300 0.070 0.000 0.980 132 M CB 2.067 34.700 32.600 0.055 0.000 1.693 132 M HN 0.556 nan 8.290 nan 0.000 0.452 133 K N 1.109 121.548 120.400 0.066 0.000 2.372 133 K HA 0.590 4.910 4.320 -0.000 0.000 0.251 133 K C -0.772 175.864 176.600 0.060 0.000 1.055 133 K CA -1.020 55.311 56.287 0.073 0.000 0.879 133 K CB 1.650 34.193 32.500 0.071 0.000 1.384 133 K HN 0.765 nan 8.250 nan 0.000 0.465 134 N N 0.421 119.159 118.700 0.063 0.000 3.506 134 N HA 0.087 4.827 4.740 -0.000 0.000 0.174 134 N C -1.178 174.363 175.510 0.051 0.000 1.488 134 N CA 0.505 53.585 53.050 0.050 0.000 0.834 134 N CB 0.709 39.223 38.487 0.045 0.000 1.677 134 N HN 0.867 nan 8.380 nan 0.000 0.654 135 G N 2.995 111.824 108.800 0.050 0.000 2.345 135 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.205 135 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.205 135 G C 0.952 175.884 174.900 0.053 0.000 0.534 135 G CA 1.585 46.713 45.100 0.047 0.000 0.968 135 G HN 1.939 nan 8.290 nan 0.000 0.330 136 T N -1.760 112.835 114.554 0.070 0.000 10.222 136 T HA -0.352 3.998 4.350 -0.000 0.000 0.382 136 T C 0.562 175.311 174.700 0.083 0.000 1.698 136 T CA 2.276 64.422 62.100 0.077 0.000 2.662 136 T CB -1.799 67.087 68.868 0.030 0.000 2.712 136 T HN 1.464 nan 8.240 nan 0.000 1.066 137 N N 1.160 119.909 118.700 0.082 0.000 2.408 137 N HA 0.560 5.300 4.740 -0.000 0.000 0.257 137 N C -0.987 174.612 175.510 0.148 0.000 1.064 137 N CA -0.176 52.931 53.050 0.094 0.000 0.952 137 N CB 1.577 40.112 38.487 0.081 0.000 1.093 137 N HN 0.453 nan 8.380 nan 0.000 0.490 138 V N 1.169 121.218 119.914 0.226 0.000 2.656 138 V HA 0.836 4.956 4.120 -0.000 0.000 0.307 138 V C -0.495 175.738 176.094 0.231 0.000 1.051 138 V CA -0.958 61.487 62.300 0.242 0.000 0.893 138 V CB 1.668 33.673 31.823 0.303 0.000 0.999 138 V HN 0.659 nan 8.190 nan 0.000 0.426 139 A N 2.784 125.698 122.820 0.156 0.000 2.359 139 A HA 0.674 4.994 4.320 -0.000 0.000 0.303 139 A C -0.607 177.042 177.584 0.108 0.000 1.066 139 A CA -0.420 51.701 52.037 0.139 0.000 0.730 139 A CB 1.401 20.472 19.000 0.118 0.000 1.211 139 A HN 0.980 nan 8.150 nan 0.000 0.439 140 c N 3.447 122.105 118.600 0.097 0.000 2.369 140 c HA 0.714 5.284 4.570 -0.000 0.000 0.358 140 c C -0.354 173.782 174.090 0.077 0.000 1.274 140 c CA -0.341 56.029 56.329 0.068 0.000 1.935 140 c CB -0.143 42.389 42.510 0.037 0.000 2.431 140 c HN 0.886 nan 8.230 nan 0.000 0.545 141 L N 7.958 129.237 121.223 0.093 0.000 2.366 141 L HA 0.546 4.886 4.340 -0.000 0.000 0.266 141 L C -0.613 176.337 176.870 0.133 0.000 1.010 141 L CA 0.077 54.991 54.840 0.123 0.000 0.879 141 L CB 1.108 43.255 42.059 0.145 0.000 1.228 141 L HN 0.538 nan 8.230 nan 0.000 0.439 142 V N 5.181 125.159 119.914 0.106 0.000 2.385 142 V HA 0.397 4.517 4.120 -0.000 0.000 0.269 142 V C 0.228 176.463 176.094 0.235 0.000 1.043 142 V CA -0.520 61.839 62.300 0.100 0.000 0.906 142 V CB 0.685 32.505 31.823 -0.004 0.000 0.995 142 V HN 0.629 nan 8.190 nan 0.000 0.467 143 K N 3.697 124.230 120.400 0.221 0.000 2.182 143 K HA 0.486 4.806 4.320 -0.000 0.000 0.262 143 K C -0.470 176.270 176.600 0.233 0.000 0.957 143 K CA -0.718 55.701 56.287 0.221 0.000 0.842 143 K CB 1.267 33.892 32.500 0.209 0.000 1.099 143 K HN 0.573 nan 8.250 nan 0.000 0.438 144 E N 1.760 122.051 120.200 0.151 0.000 3.179 144 E HA -0.221 4.129 4.350 -0.000 0.000 0.148 144 E C -1.115 175.608 176.600 0.205 0.000 1.916 144 E CA 1.069 57.531 56.400 0.103 0.000 0.709 144 E CB -1.215 28.548 29.700 0.106 0.000 1.081 144 E HN 0.561 nan 8.360 nan 0.000 0.351 145 F N 0.478 120.482 119.950 0.091 0.000 2.668 145 F HA 0.774 5.301 4.527 -0.000 0.000 0.309 145 F C -1.420 174.535 175.800 0.258 0.000 1.117 145 F CA -1.311 56.726 58.000 0.062 0.000 0.951 145 F CB 1.516 40.335 39.000 -0.301 0.000 1.323 145 F HN 0.070 nan 8.300 nan 0.000 0.451 146 Y N 2.810 123.376 120.300 0.444 0.000 2.521 146 Y HA 0.598 5.148 4.550 -0.000 0.000 0.332 146 Y C -2.895 173.213 175.900 0.347 0.000 1.121 146 Y CA -1.927 56.407 58.100 0.390 0.000 1.037 146 Y CB 2.697 41.277 38.460 0.199 0.000 1.330 146 Y HN 0.563 nan 8.280 nan 0.000 0.452 147 P HA 0.096 nan 4.420 nan 0.000 0.302 147 P C -0.072 177.147 177.300 -0.134 0.000 1.301 147 P CA 0.080 62.629 63.100 -0.919 0.000 0.745 147 P CB 1.286 32.536 31.700 -0.750 0.000 1.331 148 K N -0.532 119.710 120.400 -0.265 0.000 2.007 148 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 148 K C 0.467 176.994 176.600 -0.121 0.000 1.047 148 K CA 0.902 56.936 56.287 -0.421 0.000 0.937 148 K CB -0.805 31.451 32.500 -0.406 0.000 0.718 148 K HN 0.384 nan 8.250 nan 0.000 0.438 149 D N 1.044 121.392 120.400 -0.087 0.000 2.502 149 D HA -0.009 4.631 4.640 -0.000 0.000 0.249 149 D C -0.658 175.644 176.300 0.004 0.000 1.188 149 D CA 0.715 54.683 54.000 -0.052 0.000 0.890 149 D CB 0.127 40.888 40.800 -0.066 0.000 1.140 149 D HN 0.218 nan 8.370 nan 0.000 0.505 150 I N 2.631 123.168 120.570 -0.055 0.000 2.908 150 I HA 0.409 4.579 4.170 -0.000 0.000 0.300 150 I C -1.395 174.651 176.117 -0.119 0.000 1.385 150 I CA -0.963 60.267 61.300 -0.117 0.000 1.004 150 I CB 1.512 39.266 38.000 -0.410 0.000 1.309 150 I HN 0.252 nan 8.210 nan 0.000 0.449 151 R N 6.597 127.024 120.500 -0.121 0.000 2.480 151 R HA 0.640 4.980 4.340 -0.000 0.000 0.306 151 R C -1.434 174.802 176.300 -0.107 0.000 0.958 151 R CA -0.708 55.337 56.100 -0.091 0.000 0.861 151 R CB 2.068 32.327 30.300 -0.068 0.000 1.171 151 R HN 0.477 nan 8.270 nan 0.000 0.445 152 I N 3.040 123.560 120.570 -0.083 0.000 2.362 152 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 152 I C -0.430 175.661 176.117 -0.043 0.000 0.994 152 I CA -0.772 60.483 61.300 -0.075 0.000 1.158 152 I CB 1.578 39.541 38.000 -0.061 0.000 1.315 152 I HN 0.352 nan 8.210 nan 0.000 0.451 153 N N 7.254 125.926 118.700 -0.047 0.000 2.354 153 N HA 0.462 5.202 4.740 -0.000 0.000 0.287 153 N C -1.082 174.400 175.510 -0.047 0.000 1.016 153 N CA -0.569 52.460 53.050 -0.036 0.000 0.871 153 N CB 2.803 41.269 38.487 -0.035 0.000 1.299 153 N HN 0.376 nan 8.380 nan 0.000 0.482 154 L N 2.306 123.491 121.223 -0.065 0.000 2.270 154 L HA 0.282 4.622 4.340 -0.000 0.000 0.286 154 L C 0.011 176.747 176.870 -0.223 0.000 1.059 154 L CA -0.670 54.072 54.840 -0.163 0.000 0.839 154 L CB 1.005 42.926 42.059 -0.230 0.000 1.221 154 L HN 0.220 nan 8.230 nan 0.000 0.431 155 V N 2.418 122.238 119.914 -0.158 0.000 2.509 155 V HA 0.259 4.379 4.120 -0.000 0.000 0.297 155 V C 0.604 176.577 176.094 -0.201 0.000 1.014 155 V CA 0.299 62.521 62.300 -0.130 0.000 1.127 155 V CB 0.492 32.272 31.823 -0.072 0.000 0.925 155 V HN 0.813 nan 8.190 nan 0.000 0.480 156 S N 2.979 118.581 115.700 -0.163 0.000 2.542 156 S HA 0.399 4.869 4.470 -0.000 0.000 0.276 156 S C 0.580 175.148 174.600 -0.053 0.000 1.148 156 S CA -0.032 58.076 58.200 -0.153 0.000 0.886 156 S CB 2.191 65.217 63.200 -0.291 0.000 1.109 156 S HN 0.635 nan 8.310 nan 0.000 0.458 157 S N 2.815 118.499 115.700 -0.028 0.000 2.336 157 S HA 0.151 4.621 4.470 -0.000 0.000 0.216 157 S C 0.042 174.653 174.600 0.019 0.000 1.032 157 S CA 0.696 58.893 58.200 -0.005 0.000 0.973 157 S CB -0.152 63.045 63.200 -0.005 0.000 0.888 157 S HN 0.701 nan 8.310 nan 0.000 0.455 158 K N 3.292 123.714 120.400 0.037 0.000 2.334 158 K HA 0.323 4.643 4.320 -0.000 0.000 0.265 158 K C -0.808 175.863 176.600 0.119 0.000 1.039 158 K CA -0.230 56.090 56.287 0.056 0.000 0.920 158 K CB 0.946 33.472 32.500 0.043 0.000 1.160 158 K HN 0.432 nan 8.250 nan 0.000 0.451 159 K N 2.733 123.208 120.400 0.125 0.000 2.292 159 K HA 0.433 4.753 4.320 -0.000 0.000 0.257 159 K C 0.380 176.980 176.600 0.001 0.000 0.940 159 K CA -0.741 55.658 56.287 0.187 0.000 0.811 159 K CB 1.529 34.214 32.500 0.309 0.000 1.120 159 K HN 0.210 nan 8.250 nan 0.000 0.428 160 I N 1.199 121.702 120.570 -0.112 0.000 2.185 160 I HA -0.112 4.058 4.170 -0.000 0.000 0.235 160 I C 0.863 176.862 176.117 -0.198 0.000 1.069 160 I CA 1.018 62.234 61.300 -0.141 0.000 1.354 160 I CB -0.044 37.864 38.000 -0.154 0.000 1.093 160 I HN 0.919 nan 8.210 nan 0.000 0.411 161 T N -1.652 112.684 114.554 -0.363 0.000 2.853 161 T HA 0.534 4.884 4.350 -0.000 0.000 0.311 161 T C -0.975 173.314 174.700 -0.685 0.000 1.307 161 T CA -0.925 60.922 62.100 -0.422 0.000 1.019 161 T CB 2.659 71.293 68.868 -0.390 0.000 1.264 161 T HN 0.106 nan 8.240 nan 0.000 0.497 162 E N 0.522 120.365 120.200 -0.594 0.000 2.272 162 E HA 0.586 4.936 4.350 -0.000 0.000 0.269 162 E C -1.343 174.950 176.600 -0.511 0.000 0.877 162 E CA -0.753 55.307 56.400 -0.566 0.000 0.755 162 E CB 1.738 31.325 29.700 -0.188 0.000 1.192 162 E HN 0.500 nan 8.360 nan 0.000 0.422 163 F N 0.784 120.726 119.950 -0.013 0.000 2.440 163 F HA 0.258 4.785 4.527 -0.000 0.000 0.328 163 F C 0.818 176.623 175.800 0.009 0.000 1.070 163 F CA -1.078 56.919 58.000 -0.005 0.000 1.011 163 F CB 0.587 39.582 39.000 -0.008 0.000 1.226 163 F HN 0.215 nan 8.300 nan 0.000 0.491 164 D N 3.266 123.795 120.400 0.214 0.000 2.488 164 D HA 0.054 4.694 4.640 -0.000 0.000 0.238 164 D C -1.930 174.438 176.300 0.113 0.000 1.138 164 D CA -0.266 53.805 54.000 0.118 0.000 0.873 164 D CB 0.288 41.140 40.800 0.087 0.000 1.183 164 D HN 0.225 nan 8.370 nan 0.000 0.458 165 P HA 0.349 nan 4.420 nan 0.000 0.277 165 P C -1.377 175.961 177.300 0.063 0.000 1.271 165 P CA -0.632 62.512 63.100 0.073 0.000 0.795 165 P CB 0.873 32.602 31.700 0.049 0.000 1.101 166 A N 0.747 123.606 122.820 0.066 0.000 2.359 166 A HA 0.597 4.917 4.320 -0.000 0.000 0.303 166 A C -0.890 176.738 177.584 0.073 0.000 1.066 166 A CA -0.513 51.560 52.037 0.061 0.000 0.730 166 A CB 0.338 19.374 19.000 0.059 0.000 1.211 166 A HN 0.312 nan 8.150 nan 0.000 0.439 167 I N 2.472 123.079 120.570 0.061 0.000 2.354 167 I HA 0.555 4.725 4.170 -0.000 0.000 0.292 167 I C -0.136 176.038 176.117 0.095 0.000 0.989 167 I CA -0.167 61.173 61.300 0.066 0.000 1.188 167 I CB 1.761 39.741 38.000 -0.033 0.000 1.342 167 I HN 0.385 nan 8.210 nan 0.000 0.457 168 V N 6.202 126.198 119.914 0.136 0.000 3.040 168 V HA 0.490 4.610 4.120 -0.000 0.000 0.312 168 V C -0.001 176.191 176.094 0.164 0.000 1.115 168 V CA -0.935 61.448 62.300 0.138 0.000 0.998 168 V CB 2.399 34.271 31.823 0.082 0.000 1.042 168 V HN 0.399 nan 8.190 nan 0.000 0.433 169 I N 2.589 123.204 120.570 0.075 0.000 2.496 169 I HA 0.270 4.440 4.170 -0.000 0.000 0.285 169 I C 0.872 176.950 176.117 -0.066 0.000 1.080 169 I CA 0.299 61.560 61.300 -0.065 0.000 1.404 169 I CB 1.466 39.410 38.000 -0.092 0.000 1.403 169 I HN 0.863 nan 8.210 nan 0.000 0.539 170 S N 6.175 121.805 115.700 -0.118 0.000 2.669 170 S HA 0.360 4.829 4.470 -0.000 0.000 0.270 170 S C -1.928 172.628 174.600 -0.073 0.000 1.225 170 S CA -1.190 56.964 58.200 -0.077 0.000 0.991 170 S CB 1.285 64.437 63.200 -0.080 0.000 0.987 170 S HN 0.375 nan 8.310 nan 0.000 0.552 171 P HA 0.018 nan 4.420 nan 0.000 0.220 171 P C 0.883 178.150 177.300 -0.056 0.000 1.148 171 P CA 0.979 64.052 63.100 -0.045 0.000 0.803 171 P CB -0.095 31.586 31.700 -0.031 0.000 0.782 172 S N -1.465 114.200 115.700 -0.059 0.000 2.660 172 S HA 0.236 4.705 4.470 -0.000 0.000 0.223 172 S C 1.567 176.109 174.600 -0.097 0.000 0.963 172 S CA 0.718 58.880 58.200 -0.063 0.000 0.932 172 S CB -0.954 62.219 63.200 -0.045 0.000 0.775 172 S HN 0.338 nan 8.310 nan 0.000 0.531 173 G N 1.441 110.169 108.800 -0.120 0.000 2.148 173 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 173 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 173 G C 0.329 175.084 174.900 -0.242 0.000 0.981 173 G CA 0.742 45.743 45.100 -0.164 0.000 0.670 173 G HN 0.481 nan 8.290 nan 0.000 0.528 174 K N -1.663 118.594 120.400 -0.239 0.000 3.169 174 K HA 0.717 5.037 4.320 -0.000 0.000 0.251 174 K C -0.315 175.975 176.600 -0.516 0.000 0.992 174 K CA -0.563 55.543 56.287 -0.301 0.000 1.643 174 K CB 0.625 33.044 32.500 -0.135 0.000 2.979 174 K HN 0.094 nan 8.250 nan 0.000 0.905 175 Y N -0.170 119.892 120.300 -0.396 0.000 2.553 175 Y HA 0.400 4.950 4.550 -0.000 0.000 0.347 175 Y C -0.417 175.099 175.900 -0.640 0.000 1.019 175 Y CA -1.069 56.646 58.100 -0.642 0.000 1.032 175 Y CB 1.993 39.725 38.460 -1.213 0.000 1.284 175 Y HN 0.381 nan 8.280 nan 0.000 0.466 176 N N 0.439 119.073 118.700 -0.111 0.000 2.455 176 N HA 0.868 5.608 4.740 -0.000 0.000 0.278 176 N C -1.620 174.015 175.510 0.210 0.000 1.291 176 N CA -0.784 52.318 53.050 0.086 0.000 0.780 176 N CB 2.357 40.885 38.487 0.070 0.000 1.520 176 N HN 0.751 nan 8.380 nan 0.000 0.486 177 A N -0.090 122.885 122.820 0.258 0.000 2.612 177 A HA 0.731 5.051 4.320 -0.000 0.000 0.293 177 A C -1.667 175.996 177.584 0.132 0.000 1.075 177 A CA -0.459 51.697 52.037 0.200 0.000 0.680 177 A CB 1.133 20.283 19.000 0.249 0.000 1.279 177 A HN 0.275 nan 8.150 nan 0.000 0.411 178 V N 0.886 120.861 119.914 0.101 0.000 2.888 178 V HA 0.696 4.816 4.120 -0.000 0.000 0.309 178 V C -0.478 175.669 176.094 0.089 0.000 1.114 178 V CA -0.648 61.706 62.300 0.089 0.000 0.940 178 V CB 2.189 34.062 31.823 0.083 0.000 1.021 178 V HN 0.975 nan 8.190 nan 0.000 0.426 179 K N 3.284 123.741 120.400 0.095 0.000 2.507 179 K HA 0.749 5.069 4.320 -0.000 0.000 0.251 179 K C -2.169 174.522 176.600 0.151 0.000 0.943 179 K CA -0.614 55.741 56.287 0.113 0.000 0.794 179 K CB 1.826 34.375 32.500 0.081 0.000 1.188 179 K HN 0.467 nan 8.250 nan 0.000 0.428 180 L N 2.174 123.523 121.223 0.210 0.000 2.334 180 L HA 0.780 5.120 4.340 -0.000 0.000 0.273 180 L C 0.195 177.151 176.870 0.144 0.000 1.013 180 L CA -0.115 54.882 54.840 0.263 0.000 0.816 180 L CB 2.066 44.359 42.059 0.388 0.000 1.278 180 L HN 0.842 nan 8.230 nan 0.000 0.431 181 G N 1.177 109.979 108.800 0.004 0.000 2.660 181 G HA2 0.572 4.532 3.960 -0.000 0.000 0.290 181 G HA3 0.572 4.532 3.960 -0.000 0.000 0.290 181 G C -1.672 172.762 174.900 -0.775 0.000 1.432 181 G CA -0.717 44.054 45.100 -0.549 0.000 0.807 181 G HN 0.324 nan 8.290 nan 0.000 0.485 182 K N 0.326 120.086 120.400 -1.066 0.000 2.274 182 K HA 0.573 4.893 4.320 -0.000 0.000 0.262 182 K C -1.701 174.362 176.600 -0.896 0.000 0.961 182 K CA -0.528 55.353 56.287 -0.677 0.000 0.833 182 K CB 1.978 34.283 32.500 -0.325 0.000 1.102 182 K HN 0.495 nan 8.250 nan 0.000 0.436 183 Y N 0.559 120.843 120.300 -0.027 0.000 2.457 183 Y HA 0.145 4.695 4.550 -0.000 0.000 0.343 183 Y C 1.066 176.960 175.900 -0.010 0.000 0.994 183 Y CA -1.030 57.055 58.100 -0.024 0.000 1.031 183 Y CB 1.490 39.937 38.460 -0.022 0.000 1.246 183 Y HN 0.508 nan 8.280 nan 0.000 0.449 184 E N 1.307 121.588 120.200 0.135 0.000 2.017 184 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 184 E C 0.690 177.337 176.600 0.077 0.000 0.997 184 E CA 1.733 58.179 56.400 0.077 0.000 0.804 184 E CB -0.148 29.584 29.700 0.053 0.000 0.757 184 E HN 0.859 nan 8.360 nan 0.000 0.448 185 D N 0.945 121.391 120.400 0.077 0.000 2.504 185 D HA -0.017 4.623 4.640 -0.000 0.000 0.243 185 D C 1.104 177.431 176.300 0.045 0.000 1.203 185 D CA 0.342 54.368 54.000 0.044 0.000 0.847 185 D CB -0.130 40.681 40.800 0.018 0.000 0.973 185 D HN -0.050 nan 8.370 nan 0.000 0.490 186 S N 1.047 116.801 115.700 0.090 0.000 2.407 186 S HA -0.307 4.163 4.470 -0.000 0.000 0.235 186 S C 1.593 176.221 174.600 0.047 0.000 1.036 186 S CA 0.825 59.084 58.200 0.098 0.000 1.013 186 S CB -0.520 62.762 63.200 0.137 0.000 0.820 186 S HN 0.293 nan 8.310 nan 0.000 0.476 187 N N 1.871 120.593 118.700 0.037 0.000 2.289 187 N HA -0.067 4.672 4.740 -0.000 0.000 0.184 187 N C 1.922 177.439 175.510 0.011 0.000 1.016 187 N CA 1.653 54.718 53.050 0.025 0.000 0.872 187 N CB -0.342 38.158 38.487 0.023 0.000 0.973 187 N HN 0.827 nan 8.380 nan 0.000 0.433 188 S N -0.386 115.313 115.700 -0.002 0.000 2.492 188 S HA 0.105 4.575 4.470 -0.000 0.000 0.218 188 S C 0.917 175.493 174.600 -0.039 0.000 1.016 188 S CA -0.371 57.819 58.200 -0.016 0.000 0.916 188 S CB -0.166 63.023 63.200 -0.018 0.000 0.791 188 S HN -0.115 nan 8.310 nan 0.000 0.513 189 V N 3.804 123.679 119.914 -0.064 0.000 2.790 189 V HA 0.227 4.347 4.120 -0.000 0.000 0.304 189 V C 0.898 176.936 176.094 -0.092 0.000 1.142 189 V CA 0.986 63.206 62.300 -0.133 0.000 1.282 189 V CB -0.163 31.518 31.823 -0.236 0.000 0.877 189 V HN 0.811 nan 8.190 nan 0.000 0.504 190 T N 2.097 116.591 114.554 -0.100 0.000 2.865 190 T HA 0.549 4.899 4.350 -0.000 0.000 0.294 190 T C -0.773 173.896 174.700 -0.052 0.000 1.119 190 T CA -0.789 61.282 62.100 -0.047 0.000 1.007 190 T CB 1.760 70.617 68.868 -0.017 0.000 1.225 190 T HN 0.752 nan 8.240 nan 0.000 0.515 191 c N 1.508 120.101 118.600 -0.011 0.000 2.379 191 c HA 0.835 5.405 4.570 -0.000 0.000 0.323 191 c C -0.354 173.747 174.090 0.018 0.000 1.262 191 c CA -0.103 56.217 56.329 -0.015 0.000 1.581 191 c CB 0.367 42.864 42.510 -0.021 0.000 2.221 191 c HN 0.961 nan 8.230 nan 0.000 0.497 192 S N 3.373 119.072 115.700 -0.001 0.000 2.500 192 S HA 0.746 5.216 4.470 -0.000 0.000 0.301 192 S C -0.856 173.676 174.600 -0.113 0.000 1.092 192 S CA -0.495 57.679 58.200 -0.043 0.000 1.030 192 S CB 1.768 64.995 63.200 0.045 0.000 1.031 192 S HN 0.689 nan 8.310 nan 0.000 0.483 193 V N 2.668 122.477 119.914 -0.176 0.000 2.715 193 V HA 0.544 4.664 4.120 -0.000 0.000 0.310 193 V C -0.627 175.372 176.094 -0.158 0.000 1.054 193 V CA -0.722 61.479 62.300 -0.165 0.000 0.928 193 V CB 2.044 33.752 31.823 -0.192 0.000 1.007 193 V HN 0.745 nan 8.190 nan 0.000 0.437 194 Q N 2.735 122.461 119.800 -0.123 0.000 2.357 194 Q HA 0.531 4.871 4.340 -0.000 0.000 0.266 194 Q C -1.221 174.750 176.000 -0.048 0.000 1.021 194 Q CA -0.210 55.539 55.803 -0.089 0.000 0.784 194 Q CB 0.886 29.578 28.738 -0.077 0.000 1.243 194 Q HN 0.856 nan 8.270 nan 0.000 0.465 195 H N 2.391 121.365 119.070 -0.159 0.000 2.947 195 H HA 0.321 4.877 4.556 -0.000 0.000 0.354 195 H C -1.137 174.136 175.328 -0.091 0.000 1.085 195 H CA -0.411 55.538 56.048 -0.166 0.000 1.253 195 H CB 1.016 30.628 29.762 -0.250 0.000 1.757 195 H HN 0.651 nan 8.280 nan 0.000 0.523 196 D N 3.984 123.999 120.400 -0.641 0.000 2.708 196 D HA -0.233 4.407 4.640 -0.000 0.000 0.236 196 D C -0.336 175.865 176.300 -0.164 0.000 1.146 196 D CA 1.516 55.255 54.000 -0.434 0.000 0.662 196 D CB -1.151 39.360 40.800 -0.482 0.000 1.059 196 D HN 0.837 nan 8.370 nan 0.000 0.428 197 N N -1.679 116.945 118.700 -0.127 0.000 2.828 197 N HA -0.231 4.509 4.740 -0.000 0.000 0.248 197 N C -0.211 175.268 175.510 -0.052 0.000 1.044 197 N CA 1.636 54.646 53.050 -0.067 0.000 0.851 197 N CB -0.600 37.862 38.487 -0.040 0.000 1.136 197 N HN 0.606 nan 8.380 nan 0.000 0.572 198 K N 0.050 120.415 120.400 -0.058 0.000 2.245 198 K HA 0.560 4.880 4.320 -0.000 0.000 0.234 198 K C -0.108 176.456 176.600 -0.059 0.000 1.021 198 K CA -0.343 55.922 56.287 -0.038 0.000 0.898 198 K CB 1.254 33.749 32.500 -0.009 0.000 1.163 198 K HN -0.168 nan 8.250 nan 0.000 0.459 199 T N 1.090 115.595 114.554 -0.081 0.000 2.890 199 T HA 0.310 4.660 4.350 -0.000 0.000 0.295 199 T C -0.939 173.612 174.700 -0.248 0.000 0.993 199 T CA -0.649 61.346 62.100 -0.174 0.000 0.979 199 T CB 1.087 69.850 68.868 -0.175 0.000 0.967 199 T HN 0.160 nan 8.240 nan 0.000 0.441 200 V N 4.833 124.590 119.914 -0.261 0.000 2.483 200 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 200 V C -0.240 175.683 176.094 -0.286 0.000 1.035 200 V CA -0.915 61.279 62.300 -0.176 0.000 0.896 200 V CB 1.408 33.223 31.823 -0.013 0.000 0.986 200 V HN 0.813 nan 8.190 nan 0.000 0.447 201 H N 1.997 121.101 119.070 0.056 0.000 2.573 201 H HA 0.291 4.847 4.556 -0.000 0.000 0.351 201 H C 1.063 176.465 175.328 0.123 0.000 1.163 201 H CA 0.043 56.118 56.048 0.044 0.000 1.205 201 H CB 2.214 31.979 29.762 0.005 0.000 1.605 201 H HN 0.714 nan 8.280 nan 0.000 0.525 202 S N 0.526 116.337 115.700 0.185 0.000 2.402 202 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 202 S C 1.720 176.437 174.600 0.195 0.000 1.021 202 S CA 1.543 59.804 58.200 0.101 0.000 0.974 202 S CB -0.665 62.557 63.200 0.036 0.000 0.800 202 S HN 0.754 nan 8.310 nan 0.000 0.484 203 T N -0.822 113.825 114.554 0.155 0.000 3.072 203 T HA 0.050 4.400 4.350 -0.000 0.000 0.266 203 T C 0.826 175.566 174.700 0.065 0.000 1.127 203 T CA 0.894 63.047 62.100 0.089 0.000 1.107 203 T CB -0.514 68.355 68.868 0.000 0.000 0.910 203 T HN 0.213 nan 8.240 nan 0.000 0.513 204 D N 0.670 121.118 120.400 0.080 0.000 2.378 204 D HA 0.100 4.740 4.640 -0.000 0.000 0.227 204 D C 0.090 176.070 176.300 -0.534 0.000 1.012 204 D CA 0.437 54.303 54.000 -0.223 0.000 0.905 204 D CB -0.287 40.309 40.800 -0.340 0.000 0.895 204 D HN 0.580 nan 8.370 nan 0.000 0.532 205 F N -0.039 119.885 119.950 -0.042 0.000 2.791 205 F HA 0.319 4.846 4.527 -0.000 0.000 0.316 205 F C 0.675 176.493 175.800 0.029 0.000 1.134 205 F CA -0.485 57.503 58.000 -0.021 0.000 1.222 205 F CB 0.639 39.577 39.000 -0.102 0.000 1.034 205 F HN -0.286 nan 8.300 nan 0.000 0.516 206 E N 0.000 120.283 120.200 0.139 0.000 2.725 206 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 206 E CA 0.000 56.463 56.400 0.105 0.000 0.976 206 E CB 0.000 29.757 29.700 0.096 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440