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 2deq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGRLN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK GIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SLRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 L N 1.577 122.796 121.223 -0.007 0.000 2.341 2 L HA 0.428 4.767 4.340 -0.002 0.000 0.214 2 L C 1.463 178.351 176.870 0.030 0.000 1.115 2 L CA 1.034 55.880 54.840 0.009 0.000 0.820 2 L CB -0.418 41.657 42.059 0.027 0.000 0.944 2 L HN 0.861 nan 8.230 nan 0.000 0.452 3 G N 1.341 110.157 108.800 0.026 0.000 2.305 3 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.287 3 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.287 3 G C 0.223 175.146 174.900 0.038 0.000 1.036 3 G CA -0.107 45.010 45.100 0.027 0.000 0.887 3 G HN 0.239 nan 8.290 nan 0.000 0.505 4 L N -1.193 120.061 121.223 0.052 0.000 2.490 4 L HA 0.236 4.575 4.340 -0.002 0.000 0.274 4 L C 1.465 178.357 176.870 0.037 0.000 1.201 4 L CA 0.394 55.267 54.840 0.056 0.000 0.869 4 L CB 0.649 42.755 42.059 0.078 0.000 1.123 4 L HN 0.174 nan 8.230 nan 0.000 0.484 5 K N 0.360 120.777 120.400 0.029 0.000 2.399 5 K HA 0.098 4.417 4.320 -0.002 0.000 0.204 5 K C 0.406 177.018 176.600 0.021 0.000 1.023 5 K CA -0.170 56.130 56.287 0.022 0.000 1.127 5 K CB 0.366 32.877 32.500 0.018 0.000 0.856 5 K HN 0.745 nan 8.250 nan 0.000 0.514 6 T N -2.045 112.521 114.554 0.021 0.000 2.860 6 T HA 0.105 4.454 4.350 -0.002 0.000 0.299 6 T C 1.175 175.893 174.700 0.031 0.000 1.045 6 T CA -0.505 61.608 62.100 0.021 0.000 1.071 6 T CB 1.605 70.479 68.868 0.010 0.000 0.985 6 T HN -0.129 nan 8.240 nan 0.000 0.537 7 S N 0.632 116.356 115.700 0.039 0.000 2.371 7 S HA 0.160 4.629 4.470 -0.002 0.000 0.221 7 S C 1.671 176.306 174.600 0.058 0.000 1.036 7 S CA 0.337 58.564 58.200 0.046 0.000 0.965 7 S CB -0.290 62.939 63.200 0.048 0.000 0.845 7 S HN 0.712 nan 8.310 nan 0.000 0.475 8 I N 0.072 120.689 120.570 0.078 0.000 3.518 8 I HA 0.261 4.430 4.170 -0.002 0.000 0.260 8 I C -0.148 175.997 176.117 0.047 0.000 1.148 8 I CA 0.129 61.483 61.300 0.089 0.000 1.440 8 I CB 0.223 38.332 38.000 0.182 0.000 1.485 8 I HN 0.046 nan 8.210 nan 0.000 0.456 9 I N 2.662 123.249 120.570 0.028 0.000 2.421 9 I HA 0.166 4.335 4.170 -0.002 0.000 0.291 9 I C 0.949 177.056 176.117 -0.017 0.000 1.089 9 I CA 0.597 61.877 61.300 -0.034 0.000 1.354 9 I CB 0.225 38.177 38.000 -0.080 0.000 1.413 9 I HN 0.550 nan 8.210 nan 0.000 0.513 10 G N 5.161 113.965 108.800 0.007 0.000 2.168 10 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.197 10 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.197 10 G C 1.026 175.962 174.900 0.060 0.000 0.997 10 G CA -0.315 44.814 45.100 0.048 0.000 0.658 10 G HN 0.626 nan 8.290 nan 0.000 0.513 11 R N -0.299 120.227 120.500 0.044 0.000 2.152 11 R HA 0.064 4.403 4.340 -0.002 0.000 0.232 11 R C 1.134 177.463 176.300 0.049 0.000 1.117 11 R CA 1.186 57.312 56.100 0.044 0.000 0.981 11 R CB 0.001 30.324 30.300 0.037 0.000 0.870 11 R HN 0.391 nan 8.270 nan 0.000 0.451 12 R N -0.379 120.155 120.500 0.056 0.000 2.651 12 R HA 0.431 4.770 4.340 -0.002 0.000 0.278 12 R C -1.607 174.747 176.300 0.091 0.000 1.010 12 R CA -0.662 55.476 56.100 0.063 0.000 0.896 12 R CB 2.894 33.224 30.300 0.051 0.000 1.211 12 R HN -0.167 nan 8.270 nan 0.000 0.456 13 V N 4.247 124.219 119.914 0.098 0.000 2.577 13 V HA 0.485 4.604 4.120 -0.002 0.000 0.303 13 V C -0.434 175.718 176.094 0.097 0.000 1.042 13 V CA -0.666 61.712 62.300 0.130 0.000 0.872 13 V CB 2.199 34.115 31.823 0.156 0.000 0.998 13 V HN 0.614 nan 8.190 nan 0.000 0.423 14 I N 5.278 125.924 120.570 0.126 0.000 2.354 14 I HA 0.399 4.568 4.170 -0.002 0.000 0.286 14 I C -0.957 175.223 176.117 0.104 0.000 1.007 14 I CA -0.640 60.702 61.300 0.070 0.000 1.167 14 I CB 1.175 39.248 38.000 0.121 0.000 1.320 14 I HN 0.694 nan 8.210 nan 0.000 0.458 15 Y N 7.728 127.944 120.300 -0.141 0.000 2.361 15 Y HA 0.640 5.190 4.550 -0.000 0.000 0.332 15 Y C -1.571 174.181 175.900 -0.246 0.000 1.101 15 Y CA -0.652 57.394 58.100 -0.091 0.000 1.137 15 Y CB 1.065 39.445 38.460 -0.133 0.000 1.207 15 Y HN 0.303 nan 8.280 nan 0.000 0.463 16 F N 3.948 123.306 119.950 -0.987 0.000 2.540 16 F HA 0.362 4.889 4.527 -0.001 0.000 0.317 16 F C 0.958 176.113 175.800 -1.075 0.000 1.104 16 F CA -0.737 56.743 58.000 -0.867 0.000 0.913 16 F CB 2.333 41.050 39.000 -0.471 0.000 1.170 16 F HN 0.599 nan 8.300 nan 0.000 0.450 17 Q N 0.593 120.069 119.800 -0.540 0.000 2.123 17 Q HA -0.047 4.292 4.340 -0.002 0.000 0.199 17 Q C 0.030 175.981 176.000 -0.081 0.000 0.966 17 Q CA 1.236 56.900 55.803 -0.233 0.000 0.845 17 Q CB 0.492 29.196 28.738 -0.057 0.000 0.907 17 Q HN 0.678 nan 8.270 nan 0.000 0.439 18 E N -0.485 119.689 120.200 -0.044 0.000 2.372 18 E HA 0.571 4.920 4.350 -0.002 0.000 0.279 18 E C -1.872 174.699 176.600 -0.048 0.000 0.946 18 E CA -0.375 56.011 56.400 -0.024 0.000 0.769 18 E CB 1.839 31.530 29.700 -0.015 0.000 1.230 18 E HN 0.065 nan 8.360 nan 0.000 0.442 19 I N 1.608 122.102 120.570 -0.126 0.000 3.066 19 I HA 0.235 4.404 4.170 -0.002 0.000 0.307 19 I C 1.011 177.018 176.117 -0.183 0.000 1.366 19 I CA -0.310 60.844 61.300 -0.243 0.000 0.972 19 I CB 2.196 39.852 38.000 -0.574 0.000 1.307 19 I HN 0.836 nan 8.210 nan 0.000 0.470 20 T N 0.599 115.055 114.554 -0.164 0.000 2.668 20 T HA 0.033 4.382 4.350 -0.002 0.000 0.262 20 T C 0.652 175.260 174.700 -0.154 0.000 1.045 20 T CA 0.973 63.000 62.100 -0.121 0.000 1.152 20 T CB -0.193 68.639 68.868 -0.059 0.000 0.864 20 T HN 0.534 nan 8.240 nan 0.000 0.419 21 S N 0.063 115.682 115.700 -0.134 0.000 2.563 21 S HA 0.416 4.885 4.470 -0.002 0.000 0.279 21 S C 0.813 175.365 174.600 -0.081 0.000 1.155 21 S CA 0.011 58.149 58.200 -0.103 0.000 0.928 21 S CB 1.415 64.607 63.200 -0.013 0.000 1.107 21 S HN 0.531 nan 8.310 nan 0.000 0.462 22 T N 2.853 117.359 114.554 -0.080 0.000 2.867 22 T HA -0.079 4.270 4.350 -0.002 0.000 0.268 22 T C 1.440 176.163 174.700 0.040 0.000 1.057 22 T CA 1.623 63.694 62.100 -0.049 0.000 1.136 22 T CB -0.622 68.245 68.868 -0.002 0.000 0.874 22 T HN 0.533 nan 8.240 nan 0.000 0.466 23 N N 1.236 119.953 118.700 0.028 0.000 2.120 23 N HA -0.053 4.686 4.740 -0.002 0.000 0.188 23 N C 2.071 177.599 175.510 0.030 0.000 1.024 23 N CA 1.170 54.234 53.050 0.023 0.000 0.852 23 N CB -0.226 38.269 38.487 0.013 0.000 1.003 23 N HN 0.407 nan 8.380 nan 0.000 0.424 24 E N -0.099 120.137 120.200 0.060 0.000 2.051 24 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 24 E C 1.795 178.418 176.600 0.037 0.000 0.991 24 E CA 0.606 57.032 56.400 0.044 0.000 0.799 24 E CB -0.543 29.204 29.700 0.079 0.000 0.748 24 E HN 0.388 nan 8.360 nan 0.000 0.449 25 F N 1.622 121.524 119.950 -0.079 0.000 2.134 25 F HA -0.182 4.344 4.527 -0.001 0.000 0.299 25 F C 2.268 178.047 175.800 -0.034 0.000 1.097 25 F CA 1.559 59.514 58.000 -0.076 0.000 1.264 25 F CB -0.320 38.577 39.000 -0.172 0.000 1.001 25 F HN -0.009 nan 8.300 nan 0.000 0.479 26 A N 0.157 123.004 122.820 0.045 0.000 1.933 26 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 26 A C 2.239 179.753 177.584 -0.116 0.000 1.175 26 A CA 1.891 53.908 52.037 -0.032 0.000 0.628 26 A CB -0.634 18.382 19.000 0.027 0.000 0.814 26 A HN 0.482 nan 8.150 nan 0.000 0.444 27 K N -0.773 119.570 120.400 -0.094 0.000 2.103 27 K HA -0.066 4.253 4.320 -0.002 0.000 0.204 27 K C 1.828 178.363 176.600 -0.108 0.000 1.052 27 K CA 1.591 57.825 56.287 -0.089 0.000 0.945 27 K CB -0.202 32.258 32.500 -0.067 0.000 0.722 27 K HN 0.687 nan 8.250 nan 0.000 0.443 28 T N -1.909 112.554 114.554 -0.152 0.000 3.107 28 T HA 0.136 4.485 4.350 -0.002 0.000 0.249 28 T C 0.523 175.097 174.700 -0.210 0.000 1.096 28 T CA -0.439 61.571 62.100 -0.150 0.000 1.012 28 T CB 0.260 69.055 68.868 -0.121 0.000 0.977 28 T HN -0.181 nan 8.240 nan 0.000 0.527 29 S N 0.901 116.410 115.700 -0.317 0.000 2.503 29 S HA 0.491 4.960 4.470 -0.002 0.000 0.301 29 S C -1.325 173.184 174.600 -0.150 0.000 1.087 29 S CA -0.860 57.149 58.200 -0.319 0.000 1.042 29 S CB 1.083 63.843 63.200 -0.734 0.000 1.043 29 S HN 0.398 nan 8.310 nan 0.000 0.489 30 Y N 3.758 123.986 120.300 -0.119 0.000 2.480 30 Y HA 0.525 5.074 4.550 -0.002 0.000 0.341 30 Y C -0.991 174.887 175.900 -0.036 0.000 1.031 30 Y CA -0.234 57.829 58.100 -0.062 0.000 1.295 30 Y CB -0.113 38.325 38.460 -0.036 0.000 1.162 30 Y HN 0.498 nan 8.280 nan 0.000 0.523 31 L N 6.236 126.987 121.223 -0.787 0.000 2.422 31 L HA 0.376 4.715 4.340 -0.002 0.000 0.264 31 L C -0.572 175.939 176.870 -0.598 0.000 0.984 31 L CA -1.301 53.222 54.840 -0.528 0.000 0.819 31 L CB 2.360 44.293 42.059 -0.210 0.000 1.330 31 L HN 0.633 nan 8.230 nan 0.000 0.410 32 E N 1.017 121.000 120.200 -0.361 0.000 2.404 32 E HA 0.112 4.461 4.350 -0.002 0.000 0.261 32 E C -0.327 176.199 176.600 -0.124 0.000 1.074 32 E CA -0.650 55.629 56.400 -0.201 0.000 0.917 32 E CB 1.023 30.688 29.700 -0.059 0.000 0.965 32 E HN 0.547 nan 8.360 nan 0.000 0.433 33 E N 0.801 120.962 120.200 -0.066 0.000 2.442 33 E HA 0.068 4.417 4.350 -0.002 0.000 0.262 33 E C 0.654 177.237 176.600 -0.028 0.000 1.004 33 E CA 0.949 57.326 56.400 -0.037 0.000 0.928 33 E CB 0.030 29.745 29.700 0.025 0.000 0.937 33 E HN 0.821 nan 8.360 nan 0.000 0.446 34 G N 3.123 111.885 108.800 -0.063 0.000 2.217 34 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.246 34 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.246 34 G C 0.344 175.226 174.900 -0.029 0.000 0.990 34 G CA 0.256 45.323 45.100 -0.054 0.000 0.627 34 G HN 0.643 nan 8.290 nan 0.000 0.522 35 T N 1.366 115.907 114.554 -0.022 0.000 2.902 35 T HA 0.436 4.785 4.350 -0.002 0.000 0.301 35 T C 0.432 175.156 174.700 0.039 0.000 1.012 35 T CA 0.348 62.459 62.100 0.019 0.000 1.151 35 T CB 2.029 70.904 68.868 0.012 0.000 0.946 35 T HN 0.523 nan 8.240 nan 0.000 0.542 36 V N 5.395 125.364 119.914 0.092 0.000 2.398 36 V HA 0.396 4.516 4.120 -0.002 0.000 0.286 36 V C -0.067 176.137 176.094 0.184 0.000 1.026 36 V CA -0.919 61.459 62.300 0.131 0.000 0.868 36 V CB 1.449 33.390 31.823 0.197 0.000 0.982 36 V HN 0.691 nan 8.190 nan 0.000 0.443 37 I N 5.534 126.214 120.570 0.182 0.000 2.339 37 I HA 0.544 4.713 4.170 -0.002 0.000 0.290 37 I C -0.186 176.047 176.117 0.194 0.000 0.994 37 I CA -0.349 61.081 61.300 0.217 0.000 1.191 37 I CB 1.434 39.567 38.000 0.221 0.000 1.343 37 I HN 0.383 nan 8.210 nan 0.000 0.458 38 V N 5.856 125.905 119.914 0.224 0.000 2.925 38 V HA 0.945 5.064 4.120 -0.002 0.000 0.311 38 V C -0.979 175.231 176.094 0.193 0.000 1.104 38 V CA -0.313 62.111 62.300 0.207 0.000 0.954 38 V CB 2.166 34.111 31.823 0.204 0.000 1.022 38 V HN 0.917 nan 8.190 nan 0.000 0.427 39 A N 3.470 126.393 122.820 0.172 0.000 2.515 39 A HA 0.642 4.961 4.320 -0.002 0.000 0.298 39 A C 0.081 177.800 177.584 0.224 0.000 1.059 39 A CA -0.380 51.725 52.037 0.112 0.000 0.698 39 A CB 1.623 20.639 19.000 0.026 0.000 1.289 39 A HN 0.778 nan 8.150 nan 0.000 0.404 40 D N 0.490 120.989 120.400 0.165 0.000 2.178 40 D HA -0.020 4.619 4.640 -0.002 0.000 0.201 40 D C 0.497 177.008 176.300 0.352 0.000 0.980 40 D CA 1.700 55.834 54.000 0.224 0.000 0.842 40 D CB 0.321 41.230 40.800 0.181 0.000 0.948 40 D HN 0.575 nan 8.370 nan 0.000 0.472 41 K N -0.077 120.486 120.400 0.271 0.000 2.562 41 K HA 0.222 4.541 4.320 -0.002 0.000 0.267 41 K C -1.565 175.041 176.600 0.009 0.000 0.938 41 K CA -0.532 55.867 56.287 0.187 0.000 0.840 41 K CB 1.760 34.324 32.500 0.106 0.000 1.390 41 K HN -0.231 nan 8.250 nan 0.000 0.428 42 Q N 1.497 121.203 119.800 -0.156 0.000 2.337 42 Q HA 0.224 4.563 4.340 -0.002 0.000 0.266 42 Q C 0.365 176.247 176.000 -0.195 0.000 1.023 42 Q CA -0.566 55.121 55.803 -0.194 0.000 0.829 42 Q CB 2.221 30.804 28.738 -0.258 0.000 1.306 42 Q HN 0.865 nan 8.270 nan 0.000 0.449 43 T N -1.443 113.016 114.554 -0.158 0.000 3.051 43 T HA 0.191 4.540 4.350 -0.002 0.000 0.255 43 T C 0.925 175.527 174.700 -0.163 0.000 1.085 43 T CA 0.402 62.421 62.100 -0.136 0.000 1.109 43 T CB 0.242 69.054 68.868 -0.093 0.000 0.921 43 T HN 0.514 nan 8.240 nan 0.000 0.488 44 M N 2.009 121.480 119.600 -0.214 0.000 3.402 44 M HA 0.390 4.869 4.480 -0.002 0.000 0.372 44 M C 0.455 176.423 176.300 -0.554 0.000 1.610 44 M CA -0.762 54.354 55.300 -0.307 0.000 0.650 44 M CB 1.267 33.731 32.600 -0.226 0.000 1.421 44 M HN 0.264 nan 8.290 nan 0.000 0.493 45 G N 0.638 109.206 108.800 -0.387 0.000 2.432 45 G HA2 0.222 4.181 3.960 -0.002 0.000 0.239 45 G HA3 0.222 4.181 3.960 -0.002 0.000 0.239 45 G C -0.574 174.113 174.900 -0.354 0.000 1.291 45 G CA 0.023 44.934 45.100 -0.314 0.000 0.863 45 G HN 0.523 nan 8.290 nan 0.000 0.560 46 H N 0.397 119.474 119.070 0.012 0.000 2.569 46 H HA 0.604 5.159 4.556 -0.002 0.000 0.357 46 H C 0.631 175.962 175.328 0.005 0.000 1.153 46 H CA 0.015 56.070 56.048 0.011 0.000 1.193 46 H CB 1.883 31.626 29.762 -0.031 0.000 1.602 46 H HN 0.705 nan 8.280 nan 0.000 0.523 47 G N 0.881 109.790 108.800 0.182 0.000 2.990 47 G HA2 0.385 4.344 3.960 -0.002 0.000 0.208 47 G HA3 0.385 4.344 3.960 -0.002 0.000 0.208 47 G C -0.316 174.611 174.900 0.045 0.000 1.334 47 G CA -0.922 44.239 45.100 0.102 0.000 1.024 47 G HN 0.423 nan 8.290 nan 0.000 0.574 48 R N -0.692 119.820 120.500 0.020 0.000 2.615 48 R HA 0.408 4.747 4.340 -0.002 0.000 0.270 48 R C 0.167 176.477 176.300 0.015 0.000 1.081 48 R CA -0.506 55.591 56.100 -0.006 0.000 1.154 48 R CB 0.492 30.786 30.300 -0.010 0.000 1.063 48 R HN 0.412 nan 8.270 nan 0.000 0.519 49 L N 1.016 122.237 121.223 -0.004 0.000 4.001 49 L HA -0.365 3.974 4.340 -0.002 0.000 0.413 49 L C 0.093 176.967 176.870 0.007 0.000 1.185 49 L CA 0.510 55.352 54.840 0.004 0.000 0.963 49 L CB -1.558 40.518 42.059 0.029 0.000 1.976 49 L HN 1.031 nan 8.230 nan 0.000 0.939 50 N N -0.300 118.398 118.700 -0.003 0.000 2.741 50 N HA -0.186 4.553 4.740 -0.002 0.000 0.251 50 N C 0.608 176.183 175.510 0.109 0.000 1.112 50 N CA 0.999 54.072 53.050 0.038 0.000 0.750 50 N CB -0.111 38.367 38.487 -0.014 0.000 1.119 50 N HN 0.525 nan 8.380 nan 0.000 0.561 51 R N 1.142 121.700 120.500 0.096 0.000 2.827 51 R HA 0.110 4.449 4.340 -0.002 0.000 0.269 51 R C 0.578 176.952 176.300 0.122 0.000 1.048 51 R CA 0.242 56.399 56.100 0.094 0.000 1.173 51 R CB 0.551 30.907 30.300 0.094 0.000 1.070 51 R HN 0.113 nan 8.270 nan 0.000 0.498 52 K N 1.666 122.112 120.400 0.076 0.000 2.201 52 K HA 0.074 4.393 4.320 -0.002 0.000 0.278 52 K C -1.137 175.502 176.600 0.064 0.000 1.027 52 K CA -0.390 55.922 56.287 0.041 0.000 0.909 52 K CB 0.818 33.301 32.500 -0.028 0.000 1.062 52 K HN 0.523 nan 8.250 nan 0.000 0.465 53 W N 6.349 127.559 121.300 -0.149 0.000 2.294 53 W HA 0.189 4.848 4.660 -0.002 0.000 0.314 53 W C -0.840 175.505 176.519 -0.291 0.000 1.044 53 W CA -0.651 56.585 57.345 -0.182 0.000 1.284 53 W CB 1.064 30.418 29.460 -0.176 0.000 1.231 53 W HN 0.582 nan 8.180 nan 0.000 0.419 54 E N 3.210 122.991 120.200 -0.698 0.000 2.415 54 E HA 0.030 4.379 4.350 -0.002 0.000 0.260 54 E C -0.251 175.839 176.600 -0.851 0.000 1.016 54 E CA 0.479 56.520 56.400 -0.600 0.000 0.924 54 E CB 0.956 30.371 29.700 -0.475 0.000 0.961 54 E HN 0.246 nan 8.360 nan 0.000 0.459 55 S N 4.996 120.254 115.700 -0.738 0.000 2.128 55 S HA 0.255 4.724 4.470 -0.002 0.000 0.157 55 S C -2.232 172.063 174.600 -0.508 0.000 1.650 55 S CA -1.048 56.390 58.200 -1.270 0.000 1.269 55 S CB 0.870 63.224 63.200 -1.409 0.000 1.227 55 S HN 0.363 nan 8.310 nan 0.000 0.405 56 P HA 0.290 nan 4.420 nan 0.000 0.279 56 P C -0.419 177.097 177.300 0.361 0.000 1.276 56 P CA -0.530 62.635 63.100 0.108 0.000 0.801 56 P CB 0.785 32.516 31.700 0.052 0.000 1.127 57 E N -0.801 119.534 120.200 0.224 0.000 2.442 57 E HA 0.292 4.641 4.350 -0.002 0.000 0.262 57 E C 1.045 177.745 176.600 0.167 0.000 1.004 57 E CA 1.124 57.646 56.400 0.204 0.000 0.928 57 E CB -0.399 29.369 29.700 0.113 0.000 0.937 57 E HN 0.817 nan 8.360 nan 0.000 0.446 58 G N 1.766 110.623 108.800 0.094 0.000 2.253 58 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.209 58 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.209 58 G C 0.426 175.256 174.900 -0.117 0.000 0.997 58 G CA -0.375 44.730 45.100 0.008 0.000 0.640 58 G HN 0.824 nan 8.290 nan 0.000 0.496 59 G N -0.743 107.905 108.800 -0.254 0.000 2.601 59 G HA2 0.706 4.665 3.960 -0.002 0.000 0.317 59 G HA3 0.706 4.665 3.960 -0.002 0.000 0.317 59 G C -0.957 173.143 174.900 -1.332 0.000 1.246 59 G CA -0.660 43.897 45.100 -0.905 0.000 1.012 59 G HN 0.898 nan 8.290 nan 0.000 0.494 60 L N 0.452 120.896 121.223 -1.298 0.000 2.295 60 L HA 0.591 4.930 4.340 -0.002 0.000 0.281 60 L C -1.451 175.083 176.870 -0.559 0.000 1.018 60 L CA -1.226 53.183 54.840 -0.719 0.000 0.841 60 L CB 0.304 42.186 42.059 -0.295 0.000 1.218 60 L HN 0.513 nan 8.230 nan 0.000 0.424 61 W N 7.739 129.102 121.300 0.106 0.000 2.336 61 W HA 0.615 5.275 4.660 -0.001 0.000 0.315 61 W C -0.869 175.684 176.519 0.056 0.000 1.016 61 W CA -1.006 56.383 57.345 0.074 0.000 1.318 61 W CB 0.894 30.401 29.460 0.079 0.000 1.247 61 W HN 0.383 nan 8.180 nan 0.000 0.414 62 L N 0.514 121.864 121.223 0.211 0.000 2.409 62 L HA 0.932 5.271 4.340 -0.002 0.000 0.255 62 L C -0.405 176.510 176.870 0.075 0.000 1.027 62 L CA -1.098 53.833 54.840 0.151 0.000 0.834 62 L CB 1.983 44.151 42.059 0.181 0.000 1.426 62 L HN 0.030 nan 8.230 nan 0.000 0.411 63 S N 1.050 116.791 115.700 0.068 0.000 2.536 63 S HA 0.851 5.320 4.470 -0.002 0.000 0.287 63 S C -0.748 173.861 174.600 0.014 0.000 1.101 63 S CA -0.402 57.810 58.200 0.020 0.000 0.950 63 S CB 1.496 64.711 63.200 0.026 0.000 1.056 63 S HN 0.577 nan 8.310 nan 0.000 0.481 64 I N 1.894 122.437 120.570 -0.044 0.000 2.465 64 I HA 0.397 4.566 4.170 -0.002 0.000 0.291 64 I C -0.770 175.284 176.117 -0.106 0.000 1.014 64 I CA -1.020 60.234 61.300 -0.076 0.000 1.093 64 I CB 1.906 39.824 38.000 -0.138 0.000 1.267 64 I HN 0.253 nan 8.210 nan 0.000 0.431 65 V N 7.230 127.087 119.914 -0.094 0.000 2.432 65 V HA 0.369 4.488 4.120 -0.002 0.000 0.271 65 V C 0.122 176.127 176.094 -0.147 0.000 1.046 65 V CA -0.136 62.101 62.300 -0.106 0.000 0.945 65 V CB 0.858 32.625 31.823 -0.094 0.000 0.992 65 V HN 0.453 nan 8.190 nan 0.000 0.471 66 L N 3.739 124.876 121.223 -0.143 0.000 2.354 66 L HA 0.649 4.988 4.340 -0.002 0.000 0.264 66 L C 0.142 177.006 176.870 -0.010 0.000 1.008 66 L CA -0.353 54.401 54.840 -0.144 0.000 0.819 66 L CB 2.273 44.178 42.059 -0.256 0.000 1.339 66 L HN 0.540 nan 8.230 nan 0.000 0.420 67 S N 1.702 117.459 115.700 0.094 0.000 2.539 67 S HA 0.303 4.772 4.470 -0.002 0.000 0.185 67 S C -2.510 172.192 174.600 0.170 0.000 1.181 67 S CA -0.808 57.456 58.200 0.105 0.000 1.216 67 S CB 0.301 63.544 63.200 0.071 0.000 1.476 67 S HN 0.406 nan 8.310 nan 0.000 0.395 68 P HA 0.194 nan 4.420 nan 0.000 0.271 68 P C -0.720 176.655 177.300 0.126 0.000 1.233 68 P CA -0.272 62.969 63.100 0.236 0.000 0.764 68 P CB 0.285 32.219 31.700 0.390 0.000 0.825 69 K N 2.943 123.383 120.400 0.066 0.000 2.518 69 K HA 0.348 4.667 4.320 -0.002 0.000 0.244 69 K C 0.339 176.936 176.600 -0.005 0.000 1.232 69 K CA -0.683 55.622 56.287 0.030 0.000 1.189 69 K CB -0.302 32.208 32.500 0.017 0.000 1.737 69 K HN 0.296 nan 8.250 nan 0.000 0.333 70 V N -2.339 117.578 119.914 0.005 0.000 3.113 70 V HA 0.578 4.697 4.120 -0.002 0.000 0.316 70 V C -2.698 173.385 176.094 -0.018 0.000 1.125 70 V CA -2.878 59.392 62.300 -0.049 0.000 1.026 70 V CB 1.082 32.834 31.823 -0.118 0.000 1.080 70 V HN 0.208 nan 8.190 nan 0.000 0.444 71 P HA 0.090 nan 4.420 nan 0.000 0.267 71 P C 0.306 177.613 177.300 0.012 0.000 1.195 71 P CA 0.277 63.366 63.100 -0.018 0.000 0.773 71 P CB 0.401 32.075 31.700 -0.043 0.000 0.837 72 Q N 2.367 122.182 119.800 0.025 0.000 2.170 72 Q HA -0.214 4.125 4.340 -0.002 0.000 0.203 72 Q C 1.495 177.528 176.000 0.054 0.000 0.976 72 Q CA 1.892 57.720 55.803 0.042 0.000 0.858 72 Q CB -0.368 28.396 28.738 0.042 0.000 0.907 72 Q HN 0.409 nan 8.270 nan 0.000 0.433 73 K N -0.872 119.556 120.400 0.046 0.000 2.525 73 K HA -0.002 4.317 4.320 -0.002 0.000 0.192 73 K C 0.560 177.153 176.600 -0.011 0.000 1.029 73 K CA 1.203 57.520 56.287 0.050 0.000 1.029 73 K CB 0.262 32.797 32.500 0.058 0.000 0.814 73 K HN 0.079 nan 8.250 nan 0.000 0.503 74 D N 0.637 121.049 120.400 0.020 0.000 2.366 74 D HA 0.086 4.725 4.640 -0.002 0.000 0.205 74 D C 1.585 178.015 176.300 0.217 0.000 1.022 74 D CA 0.293 54.347 54.000 0.090 0.000 0.868 74 D CB 0.188 41.013 40.800 0.042 0.000 0.953 74 D HN 0.189 nan 8.370 nan 0.000 0.514 75 L N 1.031 122.342 121.223 0.147 0.000 2.187 75 L HA -0.129 4.210 4.340 -0.002 0.000 0.213 75 L C -0.601 176.276 176.870 0.012 0.000 1.100 75 L CA 1.177 56.078 54.840 0.102 0.000 0.765 75 L CB -1.540 40.554 42.059 0.059 0.000 0.904 75 L HN -0.022 nan 8.230 nan 0.000 0.437 76 P HA -0.105 nan 4.420 nan 0.000 0.237 76 P C 0.990 178.169 177.300 -0.202 0.000 1.178 76 P CA 1.046 64.104 63.100 -0.071 0.000 0.766 76 P CB 0.041 31.758 31.700 0.028 0.000 0.876 77 K N -0.944 119.415 120.400 -0.068 0.000 2.400 77 K HA 0.097 4.416 4.320 -0.002 0.000 0.194 77 K C 1.543 178.006 176.600 -0.228 0.000 1.033 77 K CA 0.254 56.520 56.287 -0.036 0.000 1.021 77 K CB -0.129 32.570 32.500 0.332 0.000 0.808 77 K HN 0.088 nan 8.250 nan 0.000 0.505 78 I N 0.987 121.369 120.570 -0.313 0.000 2.264 78 I HA -0.231 3.938 4.170 -0.002 0.000 0.248 78 I C 2.301 178.240 176.117 -0.297 0.000 1.111 78 I CA 1.153 62.233 61.300 -0.367 0.000 1.382 78 I CB -0.931 36.903 38.000 -0.276 0.000 1.060 78 I HN -0.008 nan 8.210 nan 0.000 0.418 79 V N 1.041 120.734 119.914 -0.369 0.000 2.392 79 V HA -0.293 3.826 4.120 -0.002 0.000 0.249 79 V C 2.450 178.418 176.094 -0.211 0.000 1.059 79 V CA 1.830 63.921 62.300 -0.348 0.000 1.051 79 V CB -0.483 31.051 31.823 -0.481 0.000 0.658 79 V HN 0.154 nan 8.190 nan 0.000 0.455 80 F N -0.045 119.843 119.950 -0.104 0.000 2.234 80 F HA -0.038 4.487 4.527 -0.002 0.000 0.299 80 F C 2.130 177.888 175.800 -0.070 0.000 1.087 80 F CA 1.108 59.071 58.000 -0.062 0.000 1.340 80 F CB -1.011 37.983 39.000 -0.009 0.000 1.031 80 F HN 0.143 nan 8.300 nan 0.000 0.500 81 L N -0.474 120.778 121.223 0.049 0.000 2.017 81 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 81 L C 2.780 179.637 176.870 -0.021 0.000 1.073 81 L CA 1.531 56.363 54.840 -0.014 0.000 0.745 81 L CB -1.448 40.537 42.059 -0.124 0.000 0.894 81 L HN 0.252 nan 8.230 nan 0.000 0.432 82 G N -0.572 108.193 108.800 -0.059 0.000 2.418 82 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 82 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 82 G C 1.768 176.651 174.900 -0.029 0.000 1.158 82 G CA 0.803 45.864 45.100 -0.066 0.000 0.771 82 G HN 0.465 nan 8.290 nan 0.000 0.545 83 A N 0.132 122.957 122.820 0.008 0.000 1.873 83 A HA 0.089 4.408 4.320 -0.002 0.000 0.215 83 A C 2.592 180.198 177.584 0.037 0.000 1.186 83 A CA 1.812 53.870 52.037 0.034 0.000 0.616 83 A CB -0.684 18.372 19.000 0.093 0.000 0.823 83 A HN 0.250 nan 8.150 nan 0.000 0.442 84 V N 0.013 119.958 119.914 0.051 0.000 2.407 84 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 84 V C 2.787 178.894 176.094 0.022 0.000 1.055 84 V CA 1.834 64.156 62.300 0.037 0.000 1.049 84 V CB -1.390 30.460 31.823 0.045 0.000 0.662 84 V HN 0.624 nan 8.190 nan 0.000 0.455 85 G N -0.199 108.608 108.800 0.011 0.000 2.418 85 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.217 85 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.217 85 G C 1.680 176.577 174.900 -0.004 0.000 1.158 85 G CA 1.244 46.342 45.100 -0.003 0.000 0.771 85 G HN 0.377 nan 8.290 nan 0.000 0.545 86 V N 0.480 120.389 119.914 -0.008 0.000 2.295 86 V HA -0.183 3.936 4.120 -0.002 0.000 0.246 86 V C 3.051 179.151 176.094 0.009 0.000 1.049 86 V CA 1.557 63.852 62.300 -0.008 0.000 1.024 86 V CB -0.473 31.345 31.823 -0.008 0.000 0.648 86 V HN 0.247 nan 8.190 nan 0.000 0.447 87 V N 0.027 119.951 119.914 0.017 0.000 2.332 87 V HA -0.314 3.805 4.120 -0.002 0.000 0.248 87 V C 2.424 178.537 176.094 0.032 0.000 1.055 87 V CA 2.312 64.626 62.300 0.023 0.000 1.038 87 V CB -0.725 31.110 31.823 0.021 0.000 0.651 87 V HN 0.652 nan 8.190 nan 0.000 0.450 88 E N -0.392 119.826 120.200 0.031 0.000 2.077 88 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 88 E C 2.300 178.938 176.600 0.064 0.000 0.989 88 E CA 1.759 58.182 56.400 0.038 0.000 0.800 88 E CB -0.350 29.367 29.700 0.029 0.000 0.746 88 E HN 0.549 nan 8.360 nan 0.000 0.452 89 T N 1.618 116.212 114.554 0.066 0.000 2.746 89 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 89 T C 1.945 176.761 174.700 0.194 0.000 1.039 89 T CA 0.781 62.956 62.100 0.124 0.000 1.142 89 T CB -0.170 68.730 68.868 0.054 0.000 0.866 89 T HN 0.076 nan 8.240 nan 0.000 0.444 90 L N 0.631 121.913 121.223 0.098 0.000 2.046 90 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 90 L C 2.662 179.623 176.870 0.152 0.000 1.077 90 L CA 1.403 56.303 54.840 0.101 0.000 0.747 90 L CB -0.448 41.636 42.059 0.042 0.000 0.896 90 L HN 0.222 nan 8.230 nan 0.000 0.432 91 K N 0.520 120.983 120.400 0.106 0.000 2.097 91 K HA -0.213 4.106 4.320 -0.002 0.000 0.206 91 K C 1.886 178.537 176.600 0.084 0.000 1.049 91 K CA 1.464 57.798 56.287 0.079 0.000 0.933 91 K CB 0.034 32.562 32.500 0.047 0.000 0.717 91 K HN 0.316 nan 8.250 nan 0.000 0.442 92 E N -0.698 119.568 120.200 0.110 0.000 2.209 92 E HA -0.170 4.179 4.350 -0.002 0.000 0.196 92 E C 0.843 177.394 176.600 -0.081 0.000 0.993 92 E CA 0.954 57.364 56.400 0.016 0.000 0.819 92 E CB -0.002 29.713 29.700 0.026 0.000 0.745 92 E HN 0.299 nan 8.360 nan 0.000 0.477 93 F N 0.067 120.016 119.950 -0.002 0.000 2.645 93 F HA 0.181 4.707 4.527 -0.002 0.000 0.300 93 F C 0.526 176.327 175.800 0.001 0.000 1.115 93 F CA -0.082 57.918 58.000 -0.001 0.000 1.355 93 F CB 0.373 39.373 39.000 -0.001 0.000 1.026 93 F HN -0.266 nan 8.300 nan 0.000 0.536 94 S N 0.666 116.436 115.700 0.116 0.000 3.672 94 S HA -0.197 4.272 4.470 -0.002 0.000 0.319 94 S C -0.028 174.619 174.600 0.078 0.000 1.151 94 S CA 0.280 58.523 58.200 0.072 0.000 0.911 94 S CB -2.168 61.062 63.200 0.049 0.000 0.939 94 S HN 0.341 nan 8.310 nan 0.000 0.524 95 I N 1.225 121.850 120.570 0.091 0.000 2.465 95 I HA 0.359 4.528 4.170 -0.002 0.000 0.291 95 I C -0.163 175.981 176.117 0.045 0.000 1.014 95 I CA -0.687 60.651 61.300 0.064 0.000 1.093 95 I CB 1.733 39.771 38.000 0.063 0.000 1.267 95 I HN -0.015 nan 8.210 nan 0.000 0.431 96 D N 5.468 125.885 120.400 0.027 0.000 2.456 96 D HA 0.354 4.993 4.640 -0.002 0.000 0.219 96 D C 0.144 176.445 176.300 0.001 0.000 1.126 96 D CA -0.045 53.964 54.000 0.014 0.000 0.890 96 D CB 0.911 41.715 40.800 0.006 0.000 1.025 96 D HN 0.641 nan 8.370 nan 0.000 0.511 97 G N 3.442 112.245 108.800 0.006 0.000 2.377 97 G HA2 0.527 4.486 3.960 -0.002 0.000 0.299 97 G HA3 0.527 4.486 3.960 -0.002 0.000 0.299 97 G C -0.280 174.612 174.900 -0.013 0.000 1.150 97 G CA -0.756 44.343 45.100 -0.001 0.000 0.847 97 G HN 0.349 nan 8.290 nan 0.000 0.501 98 R N 1.325 121.806 120.500 -0.031 0.000 2.686 98 R HA 0.357 4.696 4.340 -0.002 0.000 0.286 98 R C -0.574 175.721 176.300 -0.008 0.000 0.969 98 R CA -0.835 55.243 56.100 -0.037 0.000 0.898 98 R CB 2.311 32.551 30.300 -0.100 0.000 1.183 98 R HN 0.462 nan 8.270 nan 0.000 0.456 99 I N 2.213 122.795 120.570 0.021 0.000 2.371 99 I HA 0.184 4.353 4.170 -0.002 0.000 0.290 99 I C 0.687 176.863 176.117 0.097 0.000 1.028 99 I CA -0.169 61.167 61.300 0.060 0.000 1.345 99 I CB 0.824 38.868 38.000 0.073 0.000 1.407 99 I HN 0.202 nan 8.210 nan 0.000 0.501 100 K N 7.289 127.760 120.400 0.118 0.000 2.281 100 K HA 0.132 4.451 4.320 -0.002 0.000 0.272 100 K C -0.675 176.059 176.600 0.225 0.000 1.048 100 K CA -0.668 55.723 56.287 0.172 0.000 0.898 100 K CB 0.725 33.319 32.500 0.157 0.000 1.128 100 K HN 0.514 nan 8.250 nan 0.000 0.460 101 W N 7.938 129.299 121.300 0.101 0.000 2.391 101 W HA -0.044 4.615 4.660 -0.001 0.000 0.339 101 W C -1.795 174.796 176.519 0.121 0.000 1.252 101 W CA -0.790 56.639 57.345 0.141 0.000 1.304 101 W CB 0.873 30.411 29.460 0.130 0.000 1.179 101 W HN 0.539 nan 8.180 nan 0.000 0.567 102 P HA 0.017 nan 4.420 nan 0.000 0.281 102 P C 0.046 177.161 177.300 -0.309 0.000 1.291 102 P CA 0.705 63.243 63.100 -0.937 0.000 0.906 102 P CB 0.600 31.224 31.700 -1.793 0.000 1.388 103 N N -0.951 117.625 118.700 -0.207 0.000 2.118 103 N HA 0.077 4.816 4.740 -0.002 0.000 0.226 103 N C -0.628 174.849 175.510 -0.055 0.000 1.305 103 N CA -0.092 52.876 53.050 -0.137 0.000 0.890 103 N CB 0.168 38.537 38.487 -0.197 0.000 1.118 103 N HN -0.120 nan 8.380 nan 0.000 0.511 104 D N 0.669 121.073 120.400 0.006 0.000 2.228 104 D HA 0.430 5.069 4.640 -0.002 0.000 0.247 104 D C -0.503 175.836 176.300 0.065 0.000 0.995 104 D CA -0.440 53.590 54.000 0.051 0.000 0.903 104 D CB 3.124 43.979 40.800 0.093 0.000 1.205 104 D HN -0.203 nan 8.370 nan 0.000 0.459 105 V N 1.958 121.917 119.914 0.074 0.000 2.487 105 V HA 0.433 4.552 4.120 -0.002 0.000 0.298 105 V C -0.105 176.029 176.094 0.066 0.000 1.028 105 V CA -0.693 61.642 62.300 0.059 0.000 0.860 105 V CB 1.559 33.410 31.823 0.048 0.000 0.991 105 V HN 0.305 nan 8.190 nan 0.000 0.427 106 L N 4.646 125.888 121.223 0.032 0.000 2.341 106 L HA 0.799 5.138 4.340 -0.002 0.000 0.267 106 L C -0.901 175.954 176.870 -0.025 0.000 1.009 106 L CA -1.093 53.758 54.840 0.018 0.000 0.819 106 L CB 2.329 44.388 42.059 -0.000 0.000 1.323 106 L HN 0.299 nan 8.230 nan 0.000 0.425 107 V N 1.630 121.540 119.914 -0.007 0.000 2.443 107 V HA 0.306 4.425 4.120 -0.002 0.000 0.293 107 V C -0.187 175.903 176.094 -0.007 0.000 1.021 107 V CA -0.691 61.600 62.300 -0.015 0.000 0.848 107 V CB 1.282 33.113 31.823 0.013 0.000 0.998 107 V HN 0.896 nan 8.190 nan 0.000 0.424 108 N N 4.526 123.200 118.700 -0.044 0.000 2.721 108 N HA -0.267 4.472 4.740 -0.002 0.000 0.249 108 N C 0.111 175.705 175.510 0.141 0.000 1.072 108 N CA 1.203 54.270 53.050 0.029 0.000 0.710 108 N CB -1.162 37.366 38.487 0.067 0.000 0.993 108 N HN 0.961 nan 8.380 nan 0.000 0.547 109 Y N -3.197 117.131 120.300 0.046 0.000 4.841 109 Y HA -0.300 4.249 4.550 -0.001 0.000 0.242 109 Y C 0.510 176.441 175.900 0.052 0.000 1.002 109 Y CA 1.283 59.414 58.100 0.052 0.000 2.011 109 Y CB -1.540 36.948 38.460 0.046 0.000 1.554 109 Y HN 0.250 nan 8.280 nan 0.000 0.618 110 K N 0.559 121.042 120.400 0.139 0.000 2.206 110 K HA 0.587 4.906 4.320 -0.002 0.000 0.264 110 K C 0.709 177.364 176.600 0.092 0.000 0.967 110 K CA -0.161 56.191 56.287 0.109 0.000 0.844 110 K CB 1.450 33.998 32.500 0.080 0.000 1.099 110 K HN 0.197 nan 8.250 nan 0.000 0.441 111 G N 2.294 111.155 108.800 0.102 0.000 2.334 111 G HA2 0.090 4.049 3.960 -0.002 0.000 0.261 111 G HA3 0.090 4.049 3.960 -0.002 0.000 0.261 111 G C 0.381 175.357 174.900 0.127 0.000 1.257 111 G CA -0.091 45.084 45.100 0.125 0.000 0.935 111 G HN 0.786 nan 8.290 nan 0.000 0.480 112 I N 1.424 122.080 120.570 0.144 0.000 4.323 112 I HA 0.529 4.698 4.170 -0.002 0.000 0.328 112 I C 0.914 177.169 176.117 0.230 0.000 1.310 112 I CA 0.238 61.624 61.300 0.143 0.000 1.186 112 I CB 0.321 38.369 38.000 0.080 0.000 1.130 112 I HN 0.576 nan 8.210 nan 0.000 0.411 113 A N -0.413 122.567 122.820 0.268 0.000 2.612 113 A HA 0.770 5.089 4.320 -0.002 0.000 0.293 113 A C -0.830 176.866 177.584 0.188 0.000 1.075 113 A CA -0.113 52.089 52.037 0.275 0.000 0.680 113 A CB 1.089 20.158 19.000 0.116 0.000 1.279 113 A HN 0.163 nan 8.150 nan 0.000 0.411 114 G N -0.676 108.064 108.800 -0.099 0.000 2.706 114 G HA2 0.645 4.604 3.960 -0.002 0.000 0.297 114 G HA3 0.645 4.604 3.960 -0.002 0.000 0.297 114 G C -1.675 172.999 174.900 -0.377 0.000 1.403 114 G CA -0.468 44.446 45.100 -0.311 0.000 0.954 114 G HN 1.227 nan 8.290 nan 0.000 0.500 115 V N 1.217 120.972 119.914 -0.264 0.000 2.604 115 V HA 0.690 4.809 4.120 -0.002 0.000 0.305 115 V C -0.870 175.084 176.094 -0.234 0.000 1.043 115 V CA -0.826 61.333 62.300 -0.235 0.000 0.888 115 V CB 1.727 33.450 31.823 -0.167 0.000 0.995 115 V HN 0.707 nan 8.190 nan 0.000 0.429 116 L N 5.722 126.812 121.223 -0.221 0.000 2.415 116 L HA 0.673 5.012 4.340 -0.002 0.000 0.268 116 L C -0.830 175.943 176.870 -0.162 0.000 0.984 116 L CA -0.032 54.697 54.840 -0.185 0.000 0.853 116 L CB 1.756 43.713 42.059 -0.170 0.000 1.215 116 L HN 0.447 nan 8.230 nan 0.000 0.419 117 V N 4.551 124.364 119.914 -0.168 0.000 2.394 117 V HA 0.513 4.632 4.120 -0.002 0.000 0.282 117 V C -0.224 175.789 176.094 -0.136 0.000 1.031 117 V CA -0.513 61.693 62.300 -0.157 0.000 0.881 117 V CB 1.590 33.303 31.823 -0.184 0.000 0.982 117 V HN 0.718 nan 8.190 nan 0.000 0.451 118 E N 2.928 123.059 120.200 -0.115 0.000 2.218 118 E HA 0.549 4.898 4.350 -0.002 0.000 0.263 118 E C 0.028 176.577 176.600 -0.086 0.000 0.879 118 E CA -0.493 55.846 56.400 -0.101 0.000 0.762 118 E CB 2.241 31.884 29.700 -0.094 0.000 1.166 118 E HN 0.823 nan 8.360 nan 0.000 0.415 119 G N 2.376 111.128 108.800 -0.080 0.000 2.420 119 G HA2 0.436 4.395 3.960 -0.002 0.000 0.284 119 G HA3 0.436 4.395 3.960 -0.002 0.000 0.284 119 G C -0.516 174.353 174.900 -0.051 0.000 1.177 119 G CA -0.112 44.952 45.100 -0.060 0.000 0.841 119 G HN 0.218 nan 8.290 nan 0.000 0.527 120 K N 0.000 120.377 120.400 -0.038 0.000 2.512 120 K HA 0.606 4.925 4.320 -0.002 0.000 0.263 120 K C 1.147 177.737 176.600 -0.016 0.000 0.966 120 K CA -0.041 56.228 56.287 -0.031 0.000 0.851 120 K CB 1.661 34.141 32.500 -0.034 0.000 1.395 120 K HN 0.386 nan 8.250 nan 0.000 0.440 121 G N 0.620 109.414 108.800 -0.009 0.000 2.422 121 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.218 121 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.218 121 G C 0.651 175.558 174.900 0.012 0.000 1.146 121 G CA 1.248 46.349 45.100 0.001 0.000 0.769 121 G HN 0.823 nan 8.290 nan 0.000 0.547 122 D N 0.275 120.685 120.400 0.016 0.000 2.347 122 D HA 0.051 4.690 4.640 -0.002 0.000 0.215 122 D C 1.017 177.332 176.300 0.026 0.000 0.976 122 D CA 0.776 54.797 54.000 0.035 0.000 0.884 122 D CB 0.037 40.870 40.800 0.055 0.000 0.915 122 D HN 0.589 nan 8.370 nan 0.000 0.526 123 K N -1.205 119.197 120.400 0.003 0.000 2.842 123 K HA 0.421 4.740 4.320 -0.002 0.000 0.293 123 K C -1.766 174.819 176.600 -0.025 0.000 1.068 123 K CA -0.862 55.419 56.287 -0.010 0.000 0.827 123 K CB 0.341 32.820 32.500 -0.034 0.000 1.524 123 K HN -0.086 nan 8.250 nan 0.000 0.368 124 I N 1.518 122.066 120.570 -0.036 0.000 2.465 124 I HA 0.335 4.504 4.170 -0.002 0.000 0.291 124 I C -0.898 175.170 176.117 -0.082 0.000 1.014 124 I CA -1.342 59.925 61.300 -0.055 0.000 1.093 124 I CB 2.240 40.213 38.000 -0.046 0.000 1.267 124 I HN 0.296 nan 8.210 nan 0.000 0.431 125 V N 6.687 126.549 119.914 -0.086 0.000 2.347 125 V HA 0.291 4.410 4.120 -0.002 0.000 0.280 125 V C -0.351 175.678 176.094 -0.109 0.000 1.021 125 V CA -0.631 61.615 62.300 -0.090 0.000 0.847 125 V CB 1.672 33.453 31.823 -0.070 0.000 0.990 125 V HN 0.391 nan 8.190 nan 0.000 0.444 126 L N 5.861 127.010 121.223 -0.123 0.000 2.264 126 L HA 0.799 5.138 4.340 -0.002 0.000 0.287 126 L C 0.506 177.307 176.870 -0.114 0.000 1.039 126 L CA 0.182 54.938 54.840 -0.139 0.000 0.829 126 L CB 0.686 42.642 42.059 -0.172 0.000 1.211 126 L HN 0.639 nan 8.230 nan 0.000 0.427 127 G N 6.284 115.013 108.800 -0.119 0.000 2.343 127 G HA2 0.640 4.599 3.960 -0.002 0.000 0.319 127 G HA3 0.640 4.599 3.960 -0.002 0.000 0.319 127 G C -0.863 173.951 174.900 -0.143 0.000 1.126 127 G CA -0.443 44.591 45.100 -0.109 0.000 0.889 127 G HN 0.600 nan 8.290 nan 0.000 0.457 128 I N 1.512 122.017 120.570 -0.107 0.000 2.499 128 I HA 0.499 4.668 4.170 -0.002 0.000 0.288 128 I C 0.268 176.354 176.117 -0.051 0.000 1.048 128 I CA -0.872 60.359 61.300 -0.116 0.000 1.062 128 I CB 2.649 40.603 38.000 -0.077 0.000 1.238 128 I HN 0.583 nan 8.210 nan 0.000 0.426 129 G N 6.136 114.862 108.800 -0.124 0.000 2.557 129 G HA2 0.672 4.631 3.960 -0.002 0.000 0.310 129 G HA3 0.672 4.631 3.960 -0.002 0.000 0.310 129 G C -1.728 173.373 174.900 0.334 0.000 1.328 129 G CA -0.374 44.856 45.100 0.216 0.000 0.945 129 G HN 0.389 nan 8.290 nan 0.000 0.494 130 L N 2.004 123.393 121.223 0.278 0.000 2.409 130 L HA 0.529 4.868 4.340 -0.002 0.000 0.272 130 L C -1.053 175.818 176.870 0.001 0.000 0.980 130 L CA -1.026 53.898 54.840 0.139 0.000 0.826 130 L CB 1.891 43.936 42.059 -0.023 0.000 1.268 130 L HN 0.359 nan 8.230 nan 0.000 0.407 131 N N 3.993 122.780 118.700 0.145 0.000 2.420 131 N HA 0.245 4.984 4.740 -0.002 0.000 0.262 131 N C 0.379 175.859 175.510 -0.050 0.000 1.144 131 N CA -0.050 53.046 53.050 0.077 0.000 0.952 131 N CB 1.943 40.512 38.487 0.137 0.000 1.081 131 N HN 0.570 nan 8.380 nan 0.000 0.480 132 V N 2.394 122.234 119.914 -0.124 0.000 3.050 132 V HA 0.105 4.224 4.120 -0.002 0.000 0.223 132 V C 1.215 177.262 176.094 -0.078 0.000 1.162 132 V CA 0.510 62.728 62.300 -0.137 0.000 1.247 132 V CB 0.044 31.747 31.823 -0.200 0.000 1.125 132 V HN 0.581 nan 8.190 nan 0.000 0.508 133 N N 0.797 119.458 118.700 -0.065 0.000 2.171 133 N HA 0.098 4.837 4.740 -0.002 0.000 0.212 133 N C 0.159 175.674 175.510 0.008 0.000 1.184 133 N CA -0.073 52.962 53.050 -0.025 0.000 0.888 133 N CB 0.204 38.676 38.487 -0.026 0.000 1.038 133 N HN 0.637 nan 8.380 nan 0.000 0.517 134 N N 1.352 120.071 118.700 0.032 0.000 2.424 134 N HA 0.036 4.775 4.740 -0.002 0.000 0.257 134 N C -0.017 175.531 175.510 0.063 0.000 1.250 134 N CA 0.026 53.127 53.050 0.084 0.000 0.946 134 N CB 0.969 39.581 38.487 0.208 0.000 1.175 134 N HN -0.271 nan 8.380 nan 0.000 0.477 135 K N 0.327 120.756 120.400 0.049 0.000 2.295 135 K HA 0.231 4.550 4.320 -0.002 0.000 0.270 135 K C 0.247 176.850 176.600 0.005 0.000 1.011 135 K CA -0.494 55.803 56.287 0.018 0.000 0.953 135 K CB 0.594 33.095 32.500 0.003 0.000 0.956 135 K HN 0.583 nan 8.250 nan 0.000 0.477 136 V N -0.876 119.028 119.914 -0.016 0.000 3.046 136 V HA 0.643 4.762 4.120 -0.002 0.000 0.316 136 V C -2.455 173.595 176.094 -0.072 0.000 1.104 136 V CA -2.364 59.905 62.300 -0.052 0.000 1.006 136 V CB 1.313 33.119 31.823 -0.030 0.000 1.058 136 V HN 0.532 nan 8.190 nan 0.000 0.440 137 P HA 0.272 nan 4.420 nan 0.000 0.272 137 P C -0.531 176.735 177.300 -0.057 0.000 1.223 137 P CA -0.237 62.804 63.100 -0.098 0.000 0.784 137 P CB 0.162 31.777 31.700 -0.141 0.000 0.923 138 N N 1.313 119.989 118.700 -0.040 0.000 2.356 138 N HA 0.132 4.871 4.740 -0.002 0.000 0.252 138 N C 1.520 177.023 175.510 -0.011 0.000 1.241 138 N CA 1.695 54.733 53.050 -0.020 0.000 0.861 138 N CB 0.163 38.641 38.487 -0.016 0.000 1.075 138 N HN 0.788 nan 8.380 nan 0.000 0.461 139 G N -0.533 108.269 108.800 0.003 0.000 2.241 139 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.244 139 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.244 139 G C 0.214 175.131 174.900 0.029 0.000 0.998 139 G CA 0.354 45.466 45.100 0.020 0.000 0.621 139 G HN 0.922 nan 8.290 nan 0.000 0.519 140 A N -1.061 121.765 122.820 0.009 0.000 2.263 140 A HA 0.968 5.287 4.320 -0.002 0.000 0.318 140 A C 0.325 177.922 177.584 0.022 0.000 1.111 140 A CA 0.838 52.884 52.037 0.015 0.000 0.901 140 A CB 1.562 20.546 19.000 -0.027 0.000 1.280 140 A HN 1.332 nan 8.150 nan 0.000 0.503 141 T N -1.552 113.022 114.554 0.033 0.000 2.754 141 T HA 0.694 5.043 4.350 -0.002 0.000 0.296 141 T C -0.705 174.016 174.700 0.036 0.000 1.205 141 T CA 0.245 62.364 62.100 0.032 0.000 1.009 141 T CB 1.229 70.119 68.868 0.037 0.000 1.368 141 T HN 1.881 nan 8.240 nan 0.000 0.509 142 S N 0.388 116.104 115.700 0.026 0.000 2.638 142 S HA 0.463 4.932 4.470 -0.002 0.000 0.274 142 S C 1.145 175.744 174.600 -0.001 0.000 1.157 142 S CA -0.884 57.326 58.200 0.017 0.000 0.826 142 S CB 1.124 64.332 63.200 0.014 0.000 1.139 142 S HN 0.726 nan 8.310 nan 0.000 0.474 143 M N 1.119 120.700 119.600 -0.031 0.000 2.159 143 M HA -0.062 4.417 4.480 -0.002 0.000 0.263 143 M C 2.279 178.568 176.300 -0.019 0.000 1.063 143 M CA 1.712 56.984 55.300 -0.047 0.000 1.110 143 M CB -0.535 31.986 32.600 -0.132 0.000 1.374 143 M HN 0.864 nan 8.290 nan 0.000 0.411 144 K N 1.156 121.545 120.400 -0.019 0.000 2.057 144 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 144 K C 1.771 178.376 176.600 0.009 0.000 1.049 144 K CA 1.220 57.505 56.287 -0.002 0.000 0.931 144 K CB -0.095 32.403 32.500 -0.004 0.000 0.714 144 K HN 0.300 nan 8.250 nan 0.000 0.440 145 L N 0.891 122.120 121.223 0.009 0.000 2.141 145 L HA -0.138 4.201 4.340 -0.002 0.000 0.209 145 L C 2.345 179.226 176.870 0.019 0.000 1.094 145 L CA 0.906 55.755 54.840 0.014 0.000 0.763 145 L CB -0.222 41.846 42.059 0.015 0.000 0.908 145 L HN 0.205 nan 8.230 nan 0.000 0.437 146 E N -0.027 120.185 120.200 0.020 0.000 2.158 146 E HA -0.062 4.287 4.350 -0.002 0.000 0.191 146 E C 2.205 178.823 176.600 0.030 0.000 0.982 146 E CA 0.981 57.396 56.400 0.025 0.000 0.823 146 E CB 0.091 29.806 29.700 0.026 0.000 0.766 146 E HN 0.498 nan 8.360 nan 0.000 0.468 147 L N -0.834 120.409 121.223 0.033 0.000 2.513 147 L HA 0.215 4.554 4.340 -0.002 0.000 0.222 147 L C 1.355 178.245 176.870 0.033 0.000 1.096 147 L CA 0.440 55.305 54.840 0.042 0.000 0.857 147 L CB 0.060 42.156 42.059 0.061 0.000 1.026 147 L HN 0.188 nan 8.230 nan 0.000 0.469 148 G N 0.285 109.100 108.800 0.026 0.000 2.143 148 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.248 148 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.248 148 G C 0.113 175.026 174.900 0.022 0.000 0.991 148 G CA 0.385 45.498 45.100 0.022 0.000 0.689 148 G HN 0.336 nan 8.290 nan 0.000 0.522 149 S N -1.221 114.494 115.700 0.025 0.000 2.547 149 S HA 0.504 4.973 4.470 -0.002 0.000 0.270 149 S C -0.500 174.115 174.600 0.025 0.000 1.150 149 S CA -0.650 57.565 58.200 0.025 0.000 0.850 149 S CB 2.014 65.233 63.200 0.031 0.000 1.118 149 S HN 0.563 nan 8.310 nan 0.000 0.461 150 E N 1.106 121.318 120.200 0.020 0.000 2.452 150 E HA 0.287 4.636 4.350 -0.002 0.000 0.261 150 E C -1.139 175.477 176.600 0.027 0.000 0.987 150 E CA 0.094 56.503 56.400 0.015 0.000 0.926 150 E CB 0.451 30.158 29.700 0.012 0.000 0.934 150 E HN 0.293 nan 8.360 nan 0.000 0.452 151 V N 7.017 126.939 119.914 0.013 0.000 2.448 151 V HA 0.318 4.437 4.120 -0.002 0.000 0.295 151 V C -2.206 173.898 176.094 0.017 0.000 1.025 151 V CA -2.073 60.246 62.300 0.032 0.000 0.859 151 V CB 1.683 33.488 31.823 -0.031 0.000 0.988 151 V HN 0.777 nan 8.190 nan 0.000 0.431 152 P HA 0.039 nan 4.420 nan 0.000 0.259 152 P C 0.707 178.022 177.300 0.024 0.000 1.211 152 P CA -0.034 63.094 63.100 0.046 0.000 0.810 152 P CB 0.523 32.271 31.700 0.080 0.000 0.815 153 L N 5.266 126.476 121.223 -0.021 0.000 2.043 153 L HA -0.196 4.144 4.340 -0.002 0.000 0.212 153 L C 1.761 178.633 176.870 0.003 0.000 1.075 153 L CA 1.913 56.724 54.840 -0.048 0.000 0.752 153 L CB -1.153 40.861 42.059 -0.076 0.000 0.891 153 L HN 0.277 nan 8.230 nan 0.000 0.432 154 L N -1.429 119.800 121.223 0.011 0.000 2.141 154 L HA -0.126 4.213 4.340 -0.002 0.000 0.209 154 L C 2.424 179.381 176.870 0.144 0.000 1.094 154 L CA 1.758 56.628 54.840 0.050 0.000 0.763 154 L CB -0.659 41.394 42.059 -0.010 0.000 0.908 154 L HN 0.264 nan 8.230 nan 0.000 0.437 155 S N -1.279 114.502 115.700 0.136 0.000 2.383 155 S HA -0.129 4.340 4.470 -0.002 0.000 0.227 155 S C 1.938 176.699 174.600 0.269 0.000 1.026 155 S CA 1.345 59.671 58.200 0.210 0.000 0.981 155 S CB -0.349 63.014 63.200 0.271 0.000 0.818 155 S HN 0.348 nan 8.310 nan 0.000 0.472 156 V N 1.275 121.275 119.914 0.144 0.000 2.358 156 V HA -0.123 3.996 4.120 -0.002 0.000 0.246 156 V C 1.849 177.976 176.094 0.055 0.000 1.047 156 V CA 1.632 63.922 62.300 -0.017 0.000 1.035 156 V CB -0.766 30.911 31.823 -0.243 0.000 0.658 156 V HN 0.493 nan 8.190 nan 0.000 0.452 157 F N 1.504 121.430 119.950 -0.041 0.000 2.069 157 F HA -0.203 4.322 4.527 -0.002 0.000 0.298 157 F C 2.627 178.429 175.800 0.003 0.000 1.113 157 F CA 1.871 59.852 58.000 -0.031 0.000 1.214 157 F CB -0.275 38.705 39.000 -0.034 0.000 0.978 157 F HN -0.055 nan 8.300 nan 0.000 0.474 158 R N -0.308 120.286 120.500 0.156 0.000 2.083 158 R HA -0.189 4.151 4.340 -0.002 0.000 0.237 158 R C 2.629 178.907 176.300 -0.036 0.000 1.137 158 R CA 1.588 57.717 56.100 0.048 0.000 0.951 158 R CB -0.982 29.397 30.300 0.131 0.000 0.851 158 R HN 0.372 nan 8.270 nan 0.000 0.434 159 S N 0.900 116.625 115.700 0.041 0.000 2.348 159 S HA -0.142 4.327 4.470 -0.002 0.000 0.221 159 S C 1.927 176.516 174.600 -0.019 0.000 1.033 159 S CA 1.172 59.407 58.200 0.058 0.000 1.010 159 S CB -0.207 63.124 63.200 0.218 0.000 0.891 159 S HN 0.236 nan 8.310 nan 0.000 0.442 160 L N 1.730 122.908 121.223 -0.074 0.000 2.017 160 L HA 0.012 4.351 4.340 -0.002 0.000 0.208 160 L C 2.109 178.871 176.870 -0.181 0.000 1.073 160 L CA 1.675 56.444 54.840 -0.120 0.000 0.745 160 L CB -0.720 41.251 42.059 -0.147 0.000 0.894 160 L HN 0.339 nan 8.230 nan 0.000 0.432 161 I N -0.688 119.689 120.570 -0.321 0.000 2.226 161 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 161 I C 2.354 178.375 176.117 -0.160 0.000 1.100 161 I CA 1.575 62.680 61.300 -0.325 0.000 1.374 161 I CB -1.841 35.835 38.000 -0.541 0.000 1.057 161 I HN 0.296 nan 8.210 nan 0.000 0.413 162 T N 1.429 115.913 114.554 -0.116 0.000 2.708 162 T HA -0.125 4.224 4.350 -0.002 0.000 0.266 162 T C 1.763 176.446 174.700 -0.028 0.000 1.037 162 T CA 1.338 63.408 62.100 -0.050 0.000 1.146 162 T CB -0.192 68.660 68.868 -0.027 0.000 0.865 162 T HN 0.287 nan 8.240 nan 0.000 0.435 163 N N 1.237 119.919 118.700 -0.030 0.000 2.120 163 N HA 0.032 4.771 4.740 -0.002 0.000 0.188 163 N C 1.932 177.440 175.510 -0.003 0.000 1.024 163 N CA 0.854 53.899 53.050 -0.008 0.000 0.852 163 N CB -0.469 38.016 38.487 -0.003 0.000 1.003 163 N HN 0.347 nan 8.380 nan 0.000 0.424 164 L N 0.630 121.834 121.223 -0.031 0.000 2.046 164 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 164 L C 2.087 178.976 176.870 0.031 0.000 1.077 164 L CA 1.183 56.010 54.840 -0.022 0.000 0.747 164 L CB -0.460 41.550 42.059 -0.081 0.000 0.896 164 L HN 0.079 nan 8.230 nan 0.000 0.432 165 D N 0.080 120.491 120.400 0.018 0.000 2.123 165 D HA -0.236 4.403 4.640 -0.002 0.000 0.196 165 D C 2.340 178.702 176.300 0.104 0.000 0.992 165 D CA 1.234 55.278 54.000 0.072 0.000 0.833 165 D CB 0.077 40.898 40.800 0.034 0.000 0.954 165 D HN 0.044 nan 8.370 nan 0.000 0.455 166 R N -0.344 120.194 120.500 0.063 0.000 2.075 166 R HA -0.057 4.282 4.340 -0.002 0.000 0.232 166 R C 2.438 178.787 176.300 0.080 0.000 1.126 166 R CA 0.928 57.063 56.100 0.059 0.000 0.963 166 R CB -0.272 30.050 30.300 0.036 0.000 0.858 166 R HN 0.260 nan 8.270 nan 0.000 0.435 167 L N -0.423 120.854 121.223 0.090 0.000 2.046 167 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 167 L C 2.409 179.388 176.870 0.182 0.000 1.077 167 L CA 1.257 56.164 54.840 0.112 0.000 0.747 167 L CB -0.604 41.506 42.059 0.085 0.000 0.896 167 L HN 0.257 nan 8.230 nan 0.000 0.432 168 Y N 0.373 120.702 120.300 0.049 0.000 2.200 168 Y HA -0.220 4.329 4.550 -0.002 0.000 0.290 168 Y C 2.260 178.247 175.900 0.143 0.000 1.137 168 Y CA 1.288 59.439 58.100 0.085 0.000 1.163 168 Y CB -0.143 38.330 38.460 0.021 0.000 0.988 168 Y HN -0.044 nan 8.280 nan 0.000 0.518 169 L N 0.584 121.828 121.223 0.036 0.000 2.083 169 L HA -0.222 4.117 4.340 -0.002 0.000 0.209 169 L C 2.211 179.047 176.870 -0.057 0.000 1.083 169 L CA 2.110 56.913 54.840 -0.061 0.000 0.752 169 L CB -1.323 40.743 42.059 0.012 0.000 0.899 169 L HN 0.310 nan 8.230 nan 0.000 0.433 170 N N -0.796 117.911 118.700 0.013 0.000 2.270 170 N HA -0.235 4.504 4.740 -0.002 0.000 0.181 170 N C 1.862 177.378 175.510 0.009 0.000 1.016 170 N CA 0.819 53.876 53.050 0.011 0.000 0.870 170 N CB -0.243 38.268 38.487 0.040 0.000 0.979 170 N HN 0.287 nan 8.380 nan 0.000 0.431 171 F N 0.862 120.757 119.950 -0.091 0.000 2.171 171 F HA -0.017 4.509 4.527 -0.002 0.000 0.300 171 F C 1.632 177.346 175.800 -0.143 0.000 1.090 171 F CA 1.111 59.060 58.000 -0.085 0.000 1.293 171 F CB -0.100 38.878 39.000 -0.038 0.000 1.013 171 F HN 0.046 nan 8.300 nan 0.000 0.486 172 L N -0.006 121.070 121.223 -0.245 0.000 2.275 172 L HA -0.172 4.167 4.340 -0.002 0.000 0.215 172 L C 2.067 178.775 176.870 -0.269 0.000 1.119 172 L CA 1.304 55.953 54.840 -0.319 0.000 0.790 172 L CB -0.480 41.403 42.059 -0.293 0.000 0.919 172 L HN 0.168 nan 8.230 nan 0.000 0.443 173 K N -0.732 119.542 120.400 -0.210 0.000 2.262 173 K HA 0.135 4.454 4.320 -0.002 0.000 0.200 173 K C 0.252 176.756 176.600 -0.161 0.000 1.058 173 K CA 0.321 56.516 56.287 -0.155 0.000 0.974 173 K CB 0.444 32.886 32.500 -0.098 0.000 0.910 173 K HN 0.169 nan 8.250 nan 0.000 0.484 174 N N 1.936 120.538 118.700 -0.163 0.000 2.844 174 N HA 0.123 4.862 4.740 -0.002 0.000 0.268 174 N C -2.384 173.020 175.510 -0.175 0.000 1.574 174 N CA -1.030 51.939 53.050 -0.135 0.000 0.838 174 N CB 1.371 39.818 38.487 -0.067 0.000 1.177 174 N HN -0.001 nan 8.380 nan 0.000 0.495 175 P HA -0.171 nan 4.420 nan 0.000 0.226 175 P C 1.232 178.479 177.300 -0.089 0.000 1.146 175 P CA 1.033 63.857 63.100 -0.460 0.000 0.773 175 P CB 0.250 31.549 31.700 -0.669 0.000 0.772 176 M N -3.156 116.409 119.600 -0.059 0.000 2.510 176 M HA 0.130 4.609 4.480 -0.002 0.000 0.256 176 M C 1.042 177.364 176.300 0.038 0.000 1.132 176 M CA 1.099 56.401 55.300 0.003 0.000 1.105 176 M CB -0.570 32.015 32.600 -0.024 0.000 1.375 176 M HN -0.363 nan 8.290 nan 0.000 0.477 177 D N 1.840 122.262 120.400 0.037 0.000 2.123 177 D HA -0.160 4.479 4.640 -0.002 0.000 0.196 177 D C 1.873 178.216 176.300 0.071 0.000 0.992 177 D CA 1.311 55.338 54.000 0.046 0.000 0.833 177 D CB -0.313 40.512 40.800 0.041 0.000 0.954 177 D HN 0.465 nan 8.370 nan 0.000 0.455 178 I N 0.640 121.291 120.570 0.134 0.000 2.335 178 I HA -0.226 3.943 4.170 -0.002 0.000 0.251 178 I C 1.983 178.132 176.117 0.053 0.000 1.129 178 I CA 1.028 62.409 61.300 0.135 0.000 1.402 178 I CB -0.188 37.958 38.000 0.243 0.000 1.069 178 I HN 0.003 nan 8.210 nan 0.000 0.424 179 L N 0.210 121.462 121.223 0.048 0.000 2.012 179 L HA -0.266 4.073 4.340 -0.002 0.000 0.210 179 L C 2.306 179.138 176.870 -0.063 0.000 1.073 179 L CA 1.617 56.432 54.840 -0.042 0.000 0.748 179 L CB -1.030 41.038 42.059 0.014 0.000 0.891 179 L HN 0.330 nan 8.230 nan 0.000 0.431 180 N N 0.088 118.777 118.700 -0.019 0.000 2.244 180 N HA -0.111 4.628 4.740 -0.002 0.000 0.183 180 N C 1.962 177.458 175.510 -0.024 0.000 1.016 180 N CA 1.107 54.145 53.050 -0.019 0.000 0.866 180 N CB -0.137 38.349 38.487 -0.003 0.000 0.980 180 N HN 0.335 nan 8.380 nan 0.000 0.430 181 L N 0.431 121.644 121.223 -0.016 0.000 2.131 181 L HA -0.102 4.237 4.340 -0.002 0.000 0.210 181 L C 2.209 179.057 176.870 -0.036 0.000 1.092 181 L CA 0.630 55.463 54.840 -0.011 0.000 0.759 181 L CB -0.320 41.746 42.059 0.011 0.000 0.903 181 L HN -0.040 nan 8.230 nan 0.000 0.435 182 V N -0.219 119.642 119.914 -0.089 0.000 2.307 182 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 182 V C 2.578 178.611 176.094 -0.101 0.000 1.045 182 V CA 1.581 63.790 62.300 -0.152 0.000 1.024 182 V CB -0.579 30.991 31.823 -0.422 0.000 0.651 182 V HN 0.408 nan 8.190 nan 0.000 0.449 183 R N 0.178 120.623 120.500 -0.090 0.000 2.105 183 R HA -0.190 4.149 4.340 -0.002 0.000 0.239 183 R C 1.986 178.272 176.300 -0.024 0.000 1.135 183 R CA 1.816 57.886 56.100 -0.048 0.000 0.967 183 R CB -0.512 29.766 30.300 -0.036 0.000 0.861 183 R HN 0.500 nan 8.270 nan 0.000 0.442 184 D N 0.050 120.437 120.400 -0.022 0.000 2.219 184 D HA -0.073 4.566 4.640 -0.002 0.000 0.205 184 D C 0.730 177.026 176.300 -0.006 0.000 0.970 184 D CA 1.029 55.024 54.000 -0.009 0.000 0.851 184 D CB -0.077 40.719 40.800 -0.006 0.000 0.943 184 D HN 0.240 nan 8.370 nan 0.000 0.488 185 N N -0.245 118.449 118.700 -0.009 0.000 2.282 185 N HA 0.107 4.846 4.740 -0.002 0.000 0.240 185 N C -0.191 175.320 175.510 0.003 0.000 1.182 185 N CA -0.074 52.974 53.050 -0.003 0.000 0.874 185 N CB 1.332 39.820 38.487 0.001 0.000 1.126 185 N HN 0.220 nan 8.380 nan 0.000 0.516 186 M N 0.852 120.456 119.600 0.006 0.000 2.578 186 M HA 0.449 4.928 4.480 -0.002 0.000 0.321 186 M C -0.917 175.404 176.300 0.035 0.000 1.182 186 M CA -0.595 54.724 55.300 0.031 0.000 0.965 186 M CB 1.893 34.517 32.600 0.041 0.000 1.694 186 M HN -0.142 nan 8.290 nan 0.000 0.461 187 I N 5.485 126.088 120.570 0.055 0.000 2.406 187 I HA 0.170 4.339 4.170 -0.002 0.000 0.293 187 I C -0.727 175.441 176.117 0.084 0.000 1.101 187 I CA 0.068 61.406 61.300 0.063 0.000 1.334 187 I CB -0.145 37.904 38.000 0.080 0.000 1.421 187 I HN 0.615 nan 8.210 nan 0.000 0.513 188 L N 4.129 125.391 121.223 0.066 0.000 2.250 188 L HA 0.646 4.985 4.340 -0.002 0.000 0.252 188 L C 1.155 178.061 176.870 0.060 0.000 1.054 188 L CA -0.799 54.074 54.840 0.055 0.000 0.856 188 L CB 1.513 43.590 42.059 0.030 0.000 1.443 188 L HN 0.670 nan 8.230 nan 0.000 0.427 189 G N 0.422 109.250 108.800 0.047 0.000 2.168 189 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.257 189 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.257 189 G C -0.244 174.693 174.900 0.063 0.000 0.997 189 G CA 0.446 45.575 45.100 0.047 0.000 0.708 189 G HN 0.706 nan 8.290 nan 0.000 0.520 190 V N -3.982 115.981 119.914 0.081 0.000 3.074 190 V HA 0.845 4.964 4.120 -0.002 0.000 0.314 190 V C 0.473 176.634 176.094 0.112 0.000 1.117 190 V CA -1.515 60.844 62.300 0.099 0.000 1.014 190 V CB 1.768 33.671 31.823 0.133 0.000 1.057 190 V HN 0.428 nan 8.190 nan 0.000 0.438 191 R N 0.993 121.573 120.500 0.132 0.000 2.438 191 R HA 0.694 5.033 4.340 -0.002 0.000 0.287 191 R C -0.578 175.887 176.300 0.276 0.000 1.077 191 R CA 0.109 56.321 56.100 0.187 0.000 1.034 191 R CB 1.318 31.746 30.300 0.213 0.000 0.993 191 R HN 1.142 nan 8.270 nan 0.000 0.459 192 V N -0.022 119.993 119.914 0.169 0.000 3.159 192 V HA 0.562 4.681 4.120 -0.002 0.000 0.308 192 V C -1.302 174.582 176.094 -0.350 0.000 1.190 192 V CA -1.107 61.202 62.300 0.015 0.000 1.037 192 V CB 2.040 33.869 31.823 0.009 0.000 1.060 192 V HN 0.764 nan 8.190 nan 0.000 0.437 193 K N 2.473 122.467 120.400 -0.676 0.000 2.394 193 K HA 0.589 4.908 4.320 -0.002 0.000 0.260 193 K C -1.185 175.114 176.600 -0.503 0.000 0.967 193 K CA -0.785 55.052 56.287 -0.750 0.000 0.855 193 K CB 1.268 33.089 32.500 -1.132 0.000 1.101 193 K HN 0.707 nan 8.250 nan 0.000 0.433 194 I N 5.189 125.390 120.570 -0.615 0.000 2.395 194 I HA 0.184 4.353 4.170 -0.002 0.000 0.289 194 I C 0.098 175.912 176.117 -0.504 0.000 1.023 194 I CA -0.597 60.339 61.300 -0.606 0.000 1.350 194 I CB 0.691 38.044 38.000 -1.079 0.000 1.409 194 I HN 0.582 nan 8.210 nan 0.000 0.507 195 L N 5.100 126.149 121.223 -0.290 0.000 2.332 195 L HA 0.960 5.299 4.340 -0.002 0.000 0.269 195 L C 0.241 177.020 176.870 -0.153 0.000 1.016 195 L CA 0.310 55.029 54.840 -0.202 0.000 0.809 195 L CB 1.763 43.745 42.059 -0.127 0.000 1.280 195 L HN 0.854 nan 8.230 nan 0.000 0.447 196 G N 1.345 110.084 108.800 -0.103 0.000 2.353 196 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.615 196 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.615 196 G C -1.392 173.481 174.900 -0.044 0.000 1.280 196 G CA -0.306 44.753 45.100 -0.069 0.000 1.000 196 G HN 0.839 nan 8.290 nan 0.000 0.516 197 D N 0.286 120.675 120.400 -0.019 0.000 2.378 197 D HA 0.424 5.063 4.640 -0.002 0.000 0.238 197 D C 1.589 177.902 176.300 0.022 0.000 1.180 197 D CA 1.968 55.969 54.000 0.003 0.000 0.895 197 D CB 0.527 41.334 40.800 0.012 0.000 1.192 197 D HN 2.152 nan 8.370 nan 0.000 0.438 198 G N 1.750 110.576 108.800 0.043 0.000 2.225 198 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.267 198 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.267 198 G C 0.460 175.460 174.900 0.166 0.000 1.024 198 G CA 0.921 46.080 45.100 0.098 0.000 0.784 198 G HN 0.694 nan 8.290 nan 0.000 0.507 199 S N -0.399 115.329 115.700 0.046 0.000 2.554 199 S HA 0.532 5.001 4.470 -0.002 0.000 0.290 199 S C 0.222 174.853 174.600 0.050 0.000 1.309 199 S CA 0.872 59.032 58.200 -0.066 0.000 1.047 199 S CB 0.006 63.148 63.200 -0.096 0.000 0.828 199 S HN 1.669 nan 8.310 nan 0.000 0.509 200 F N 0.642 120.543 119.950 -0.082 0.000 2.741 200 F HA 0.767 5.293 4.527 -0.002 0.000 0.313 200 F C -0.827 174.909 175.800 -0.106 0.000 1.153 200 F CA -1.164 56.791 58.000 -0.075 0.000 0.931 200 F CB 0.985 39.950 39.000 -0.059 0.000 1.335 200 F HN 0.464 nan 8.300 nan 0.000 0.460 201 E N -0.009 120.290 120.200 0.166 0.000 2.299 201 E HA 0.805 5.154 4.350 -0.002 0.000 0.265 201 E C -0.515 176.195 176.600 0.183 0.000 0.911 201 E CA -1.223 55.209 56.400 0.053 0.000 0.789 201 E CB 2.487 32.211 29.700 0.040 0.000 1.246 201 E HN 1.137 nan 8.360 nan 0.000 0.427 202 G N 0.598 109.474 108.800 0.127 0.000 2.313 202 G HA2 0.218 4.177 3.960 -0.002 0.000 0.296 202 G HA3 0.218 4.177 3.960 -0.002 0.000 0.296 202 G C -1.607 173.350 174.900 0.095 0.000 1.356 202 G CA -0.941 44.233 45.100 0.122 0.000 0.833 202 G HN 0.276 nan 8.290 nan 0.000 0.552 203 I N 1.515 122.129 120.570 0.072 0.000 2.416 203 I HA 0.466 4.635 4.170 -0.002 0.000 0.288 203 I C 1.163 177.303 176.117 0.038 0.000 1.051 203 I CA -0.571 60.764 61.300 0.059 0.000 1.375 203 I CB 0.821 38.848 38.000 0.045 0.000 1.407 203 I HN 0.728 nan 8.210 nan 0.000 0.516 204 A N 6.965 129.806 122.820 0.035 0.000 2.457 204 A HA 0.205 4.524 4.320 -0.002 0.000 0.298 204 A C 1.148 178.732 177.584 -0.000 0.000 1.288 204 A CA -0.287 51.751 52.037 0.001 0.000 0.956 204 A CB -0.062 18.947 19.000 0.015 0.000 1.135 204 A HN 0.720 nan 8.150 nan 0.000 0.535 205 E N 1.148 121.338 120.200 -0.017 0.000 2.060 205 E HA 0.048 4.397 4.350 -0.002 0.000 0.189 205 E C 0.157 176.746 176.600 -0.019 0.000 0.974 205 E CA 1.191 57.584 56.400 -0.012 0.000 0.808 205 E CB 0.175 29.867 29.700 -0.014 0.000 0.768 205 E HN 0.888 nan 8.360 nan 0.000 0.453 206 D N -1.691 118.684 120.400 -0.042 0.000 2.893 206 D HA 0.186 4.825 4.640 -0.002 0.000 0.346 206 D C -1.534 174.725 176.300 -0.069 0.000 1.402 206 D CA -0.552 53.425 54.000 -0.039 0.000 0.815 206 D CB 0.421 41.210 40.800 -0.019 0.000 1.403 206 D HN -0.036 nan 8.370 nan 0.000 0.484 207 I N -0.839 119.707 120.570 -0.041 0.000 2.603 207 I HA 0.706 4.875 4.170 -0.002 0.000 0.300 207 I C -0.434 175.706 176.117 0.038 0.000 1.017 207 I CA -0.878 60.412 61.300 -0.017 0.000 1.098 207 I CB 1.792 39.808 38.000 0.028 0.000 1.279 207 I HN 0.340 nan 8.210 nan 0.000 0.437 208 D N 2.889 123.343 120.400 0.091 0.000 2.511 208 D HA 0.070 4.709 4.640 -0.002 0.000 0.276 208 D C 0.694 177.107 176.300 0.189 0.000 1.220 208 D CA -0.279 53.797 54.000 0.126 0.000 1.077 208 D CB 0.242 41.120 40.800 0.131 0.000 1.126 208 D HN 0.719 nan 8.370 nan 0.000 0.583 209 D N -1.063 119.473 120.400 0.226 0.000 2.351 209 D HA -0.168 4.471 4.640 -0.002 0.000 0.216 209 D C 0.888 177.301 176.300 0.187 0.000 0.968 209 D CA 0.584 54.702 54.000 0.196 0.000 0.899 209 D CB -0.381 40.528 40.800 0.182 0.000 0.907 209 D HN 0.268 nan 8.370 nan 0.000 0.514 210 F N -0.116 119.917 119.950 0.139 0.000 2.678 210 F HA 0.374 4.900 4.527 -0.001 0.000 0.305 210 F C 2.004 177.968 175.800 0.274 0.000 1.090 210 F CA 0.117 58.222 58.000 0.175 0.000 1.272 210 F CB 0.814 39.898 39.000 0.140 0.000 1.060 210 F HN 0.160 nan 8.300 nan 0.000 0.576 211 G N 0.956 110.033 108.800 0.462 0.000 2.157 211 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.248 211 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.248 211 G C 0.494 175.794 174.900 0.667 0.000 0.979 211 G CA -0.442 45.043 45.100 0.641 0.000 0.650 211 G HN 0.309 nan 8.290 nan 0.000 0.529 212 R N -0.554 120.198 120.500 0.420 0.000 2.490 212 R HA 0.505 4.844 4.340 -0.002 0.000 0.280 212 R C 0.249 176.508 176.300 -0.068 0.000 1.077 212 R CA -0.737 55.519 56.100 0.261 0.000 1.065 212 R CB 0.899 31.299 30.300 0.166 0.000 1.003 212 R HN 0.190 nan 8.270 nan 0.000 0.470 213 L N 4.271 125.150 121.223 -0.574 0.000 2.319 213 L HA 0.203 4.542 4.340 -0.002 0.000 0.280 213 L C -0.614 176.041 176.870 -0.359 0.000 1.099 213 L CA 0.138 54.501 54.840 -0.795 0.000 0.828 213 L CB 0.644 41.777 42.059 -1.544 0.000 1.150 213 L HN 0.430 nan 8.230 nan 0.000 0.442 214 I N 6.837 127.277 120.570 -0.216 0.000 2.304 214 I HA 0.281 4.450 4.170 -0.002 0.000 0.291 214 I C -0.104 175.964 176.117 -0.080 0.000 1.018 214 I CA -0.357 60.878 61.300 -0.110 0.000 1.260 214 I CB 0.805 38.766 38.000 -0.065 0.000 1.390 214 I HN 0.380 nan 8.210 nan 0.000 0.475 215 I N 6.457 127.004 120.570 -0.037 0.000 2.433 215 I HA 0.381 4.550 4.170 -0.002 0.000 0.292 215 I C 0.352 176.473 176.117 0.005 0.000 1.001 215 I CA -0.720 60.593 61.300 0.022 0.000 1.119 215 I CB 1.790 39.891 38.000 0.168 0.000 1.289 215 I HN 0.520 nan 8.210 nan 0.000 0.438 216 R N 5.855 126.364 120.500 0.014 0.000 2.246 216 R HA 0.535 4.874 4.340 -0.002 0.000 0.332 216 R C -1.169 175.140 176.300 0.016 0.000 0.974 216 R CA -0.677 55.422 56.100 -0.002 0.000 0.837 216 R CB 0.803 31.103 30.300 0.001 0.000 1.145 216 R HN 0.374 nan 8.270 nan 0.000 0.467 217 L N 3.080 124.295 121.223 -0.012 0.000 2.466 217 L HA 0.091 4.430 4.340 -0.002 0.000 0.257 217 L C 1.349 178.223 176.870 0.007 0.000 1.189 217 L CA 0.299 55.142 54.840 0.005 0.000 0.813 217 L CB 0.820 42.846 42.059 -0.054 0.000 1.118 217 L HN 0.639 nan 8.230 nan 0.000 0.471 218 D N -0.345 120.069 120.400 0.023 0.000 2.221 218 D HA -0.154 4.485 4.640 -0.002 0.000 0.204 218 D C 1.908 178.210 176.300 0.004 0.000 0.982 218 D CA 1.585 55.596 54.000 0.019 0.000 0.857 218 D CB 0.082 40.900 40.800 0.029 0.000 0.934 218 D HN 0.702 nan 8.370 nan 0.000 0.475 219 S N -0.866 114.830 115.700 -0.007 0.000 2.481 219 S HA 0.120 4.589 4.470 -0.002 0.000 0.231 219 S C 1.837 176.425 174.600 -0.020 0.000 0.996 219 S CA 1.058 59.248 58.200 -0.016 0.000 0.942 219 S CB 0.298 63.481 63.200 -0.027 0.000 0.768 219 S HN 0.342 nan 8.310 nan 0.000 0.520 220 G N 0.734 109.521 108.800 -0.022 0.000 2.195 220 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.224 220 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.224 220 G C -0.148 174.728 174.900 -0.039 0.000 0.990 220 G CA 0.091 45.177 45.100 -0.024 0.000 0.639 220 G HN 0.703 nan 8.290 nan 0.000 0.514 221 E N 0.477 120.644 120.200 -0.056 0.000 2.415 221 E HA 0.390 4.739 4.350 -0.002 0.000 0.262 221 E C -0.250 176.294 176.600 -0.093 0.000 1.038 221 E CA -0.072 56.279 56.400 -0.082 0.000 0.921 221 E CB 0.747 30.379 29.700 -0.114 0.000 0.950 221 E HN 0.167 nan 8.360 nan 0.000 0.438 222 V N 5.142 124.999 119.914 -0.095 0.000 2.409 222 V HA 0.311 4.430 4.120 -0.002 0.000 0.291 222 V C -0.238 175.782 176.094 -0.124 0.000 1.020 222 V CA -0.581 61.665 62.300 -0.091 0.000 0.848 222 V CB 1.551 33.338 31.823 -0.060 0.000 0.990 222 V HN 0.622 nan 8.190 nan 0.000 0.430 223 K N 3.796 124.108 120.400 -0.148 0.000 2.259 223 K HA 0.645 4.964 4.320 -0.002 0.000 0.249 223 K C -0.891 175.662 176.600 -0.077 0.000 0.942 223 K CA -0.913 55.273 56.287 -0.168 0.000 0.816 223 K CB 2.432 34.704 32.500 -0.381 0.000 1.155 223 K HN 0.513 nan 8.250 nan 0.000 0.428 224 K N 1.941 122.308 120.400 -0.054 0.000 2.425 224 K HA 0.295 4.614 4.320 -0.002 0.000 0.259 224 K C -0.847 175.754 176.600 0.002 0.000 0.978 224 K CA -0.709 55.556 56.287 -0.036 0.000 0.883 224 K CB 1.735 34.217 32.500 -0.030 0.000 1.110 224 K HN 0.194 nan 8.250 nan 0.000 0.436 225 V N 5.281 125.171 119.914 -0.041 0.000 2.406 225 V HA 0.158 4.277 4.120 -0.002 0.000 0.272 225 V C 1.356 177.556 176.094 0.176 0.000 1.043 225 V CA -0.241 62.066 62.300 0.012 0.000 0.915 225 V CB 0.792 32.532 31.823 -0.139 0.000 0.988 225 V HN 0.772 nan 8.190 nan 0.000 0.466 226 I N 4.226 124.979 120.570 0.304 0.000 2.494 226 I HA 0.085 4.254 4.170 -0.002 0.000 0.250 226 I C 0.492 177.013 176.117 0.673 0.000 1.112 226 I CA 0.962 62.538 61.300 0.459 0.000 1.438 226 I CB 0.144 38.384 38.000 0.399 0.000 1.111 226 I HN 0.804 nan 8.210 nan 0.000 0.431 227 Y N -0.454 120.078 120.300 0.386 0.000 2.624 227 Y HA 0.758 5.307 4.550 -0.002 0.000 0.334 227 Y C -0.535 175.515 175.900 0.250 0.000 1.155 227 Y CA -0.977 57.279 58.100 0.260 0.000 1.046 227 Y CB 0.646 39.151 38.460 0.075 0.000 1.316 227 Y HN 0.014 nan 8.280 nan 0.000 0.457 228 G N 0.920 109.814 108.800 0.157 0.000 2.357 228 G HA2 0.301 4.260 3.960 -0.002 0.000 0.289 228 G HA3 0.301 4.260 3.960 -0.002 0.000 0.289 228 G C -2.450 172.513 174.900 0.106 0.000 1.302 228 G CA -0.805 44.315 45.100 0.033 0.000 0.936 228 G HN 0.750 nan 8.290 nan 0.000 0.513 229 D N 0.269 120.698 120.400 0.048 0.000 2.256 229 D HA 0.535 5.174 4.640 -0.002 0.000 0.246 229 D C 0.277 176.603 176.300 0.043 0.000 1.042 229 D CA -0.162 53.872 54.000 0.057 0.000 0.841 229 D CB 2.324 43.138 40.800 0.023 0.000 1.223 229 D HN 0.999 nan 8.370 nan 0.000 0.470 230 V N -0.757 119.215 119.914 0.098 0.000 2.513 230 V HA 0.704 4.823 4.120 -0.002 0.000 0.299 230 V C -0.265 175.858 176.094 0.048 0.000 1.035 230 V CA -0.518 61.817 62.300 0.058 0.000 0.889 230 V CB 1.833 33.753 31.823 0.161 0.000 0.988 230 V HN 0.423 nan 8.190 nan 0.000 0.440 231 S N 3.666 119.351 115.700 -0.025 0.000 2.478 231 S HA 0.639 5.108 4.470 -0.002 0.000 0.312 231 S C 0.400 175.110 174.600 0.184 0.000 1.094 231 S CA -0.780 57.454 58.200 0.057 0.000 1.081 231 S CB 1.311 64.508 63.200 -0.004 0.000 1.007 231 S HN 0.806 nan 8.310 nan 0.000 0.475 232 L N 3.798 125.177 121.223 0.260 0.000 2.416 232 L HA 0.395 4.734 4.340 -0.002 0.000 0.216 232 L C 1.127 178.129 176.870 0.220 0.000 1.098 232 L CA 0.301 55.310 54.840 0.282 0.000 0.840 232 L CB 0.082 42.307 42.059 0.277 0.000 0.981 232 L HN 0.433 nan 8.230 nan 0.000 0.462 233 R N 0.640 121.274 120.500 0.223 0.000 2.468 233 R HA 0.439 4.778 4.340 -0.002 0.000 0.302 233 R C -1.476 174.931 176.300 0.179 0.000 1.041 233 R CA -0.318 55.797 56.100 0.025 0.000 0.899 233 R CB 1.633 31.891 30.300 -0.069 0.000 1.167 233 R HN -0.087 nan 8.270 nan 0.000 0.483 234 F N 0.000 119.931 119.950 -0.032 0.000 2.286 234 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 234 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 234 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 234 F HN 0.000 nan 8.300 nan 0.000 0.574