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 2q7s_1_B DATA FIRST_RESID 10 DATA SEQUENCE IAPFTLALPE GEALPLVCDS PHSGTFYPAD FGAVVAPERL RGGEDTHVDA DATA SEQUENCE LWEAVPRVGG TLLAATFPRV YIDPNRXLDD IDPAQLEGPW PTPLAPGEKT DATA SEQUENCE RLGYGLIWSN VDAATPIYDR KLTVAEVQRR INRYYRPYHA ALTEAVEGAY DATA SEQUENCE QRFGAVWHLN LHSXPNNAYE RLKIQSPRPL ADFVLGDRDG TTCEPGLVDL DATA SEQUENCE VERELREKGY TVARNDPYKG VQLIAQIGRP AERRNSLQIE IRRPLYXEEG DATA SEQUENCE TRERNEGFAT LQRDLTLLTL RIAEYVRRGV 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.065 176.117 -0.086 0.000 1.063 10 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 10 I CB 0.000 37.915 38.000 -0.141 0.000 1.214 11 A N 4.274 127.004 122.820 -0.150 0.000 2.580 11 A HA 0.370 4.690 4.320 -0.000 0.000 0.244 11 A C -1.629 175.876 177.584 -0.133 0.000 1.045 11 A CA -0.179 51.736 52.037 -0.204 0.000 0.761 11 A CB -0.682 18.157 19.000 -0.269 0.000 0.962 11 A HN 0.709 nan 8.150 nan 0.000 0.512 12 P HA 0.127 nan 4.420 nan 0.000 0.245 12 P C -0.324 177.287 177.300 0.519 0.000 1.212 12 P CA 0.702 63.992 63.100 0.318 0.000 0.774 12 P CB -0.337 31.536 31.700 0.288 0.000 0.999 13 F N -2.488 117.590 119.950 0.212 0.000 2.693 13 F HA 0.626 5.152 4.527 -0.000 0.000 0.309 13 F C -0.831 175.010 175.800 0.069 0.000 1.129 13 F CA -1.332 56.773 58.000 0.176 0.000 0.948 13 F CB 0.396 39.535 39.000 0.231 0.000 1.315 13 F HN -0.329 nan 8.300 nan 0.000 0.447 14 T N 0.684 115.416 114.554 0.297 0.000 2.867 14 T HA 0.724 5.074 4.350 -0.000 0.000 0.282 14 T C -1.337 173.551 174.700 0.312 0.000 1.000 14 T CA -0.611 61.611 62.100 0.203 0.000 1.042 14 T CB 1.737 70.675 68.868 0.117 0.000 0.973 14 T HN 0.965 nan 8.240 nan 0.000 0.465 15 L N 2.633 124.001 121.223 0.241 0.000 2.415 15 L HA 0.720 5.060 4.340 -0.000 0.000 0.268 15 L C -0.383 176.545 176.870 0.097 0.000 0.984 15 L CA -0.622 54.320 54.840 0.170 0.000 0.853 15 L CB 1.106 43.298 42.059 0.221 0.000 1.215 15 L HN 1.019 nan 8.230 nan 0.000 0.419 16 A N 6.401 129.262 122.820 0.069 0.000 2.252 16 A HA 0.708 5.028 4.320 -0.000 0.000 0.309 16 A C -0.756 176.855 177.584 0.045 0.000 1.285 16 A CA -0.365 51.706 52.037 0.056 0.000 0.900 16 A CB 0.038 19.073 19.000 0.059 0.000 1.157 16 A HN 0.711 nan 8.150 nan 0.000 0.536 17 L N 3.750 124.999 121.223 0.043 0.000 2.334 17 L HA 0.504 4.843 4.340 -0.000 0.000 0.270 17 L C -1.952 174.941 176.870 0.039 0.000 1.018 17 L CA -2.266 52.598 54.840 0.039 0.000 0.811 17 L CB 1.736 43.819 42.059 0.039 0.000 1.271 17 L HN 0.474 nan 8.230 nan 0.000 0.443 18 P HA 0.085 nan 4.420 nan 0.000 0.271 18 P C -0.250 177.071 177.300 0.035 0.000 1.216 18 P CA -0.151 62.971 63.100 0.038 0.000 0.776 18 P CB 0.809 32.534 31.700 0.042 0.000 0.881 19 E N 1.081 121.299 120.200 0.031 0.000 2.208 19 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 19 E C 1.339 177.955 176.600 0.027 0.000 0.988 19 E CA 0.884 57.300 56.400 0.027 0.000 0.828 19 E CB 0.046 29.760 29.700 0.023 0.000 0.763 19 E HN 0.641 nan 8.360 nan 0.000 0.478 20 G N 1.032 109.850 108.800 0.029 0.000 3.019 20 G HA2 0.075 4.035 3.960 -0.000 0.000 0.152 20 G HA3 0.075 4.035 3.960 -0.000 0.000 0.152 20 G C -0.678 174.246 174.900 0.040 0.000 1.320 20 G CA -0.606 44.511 45.100 0.029 0.000 1.013 20 G HN 0.102 nan 8.290 nan 0.000 0.593 21 E N 0.426 120.651 120.200 0.042 0.000 2.558 21 E HA 0.329 4.679 4.350 -0.000 0.000 0.255 21 E C 0.260 176.907 176.600 0.079 0.000 0.968 21 E CA -0.234 56.204 56.400 0.063 0.000 0.939 21 E CB 0.390 30.122 29.700 0.054 0.000 0.921 21 E HN 0.482 nan 8.360 nan 0.000 0.477 22 A N 5.108 128.010 122.820 0.136 0.000 2.340 22 A HA 0.522 4.842 4.320 -0.000 0.000 0.268 22 A C -0.494 177.185 177.584 0.158 0.000 1.100 22 A CA -0.496 51.644 52.037 0.171 0.000 0.803 22 A CB 0.546 19.694 19.000 0.247 0.000 1.043 22 A HN 0.683 nan 8.150 nan 0.000 0.488 23 L N 2.180 123.374 121.223 -0.049 0.000 2.323 23 L HA 0.491 4.831 4.340 -0.000 0.000 0.265 23 L C -2.030 174.561 176.870 -0.465 0.000 1.012 23 L CA -2.082 52.512 54.840 -0.411 0.000 0.820 23 L CB 2.724 44.631 42.059 -0.253 0.000 1.334 23 L HN 0.493 nan 8.230 nan 0.000 0.427 24 P HA 0.111 nan 4.420 nan 0.000 0.226 24 P C -0.884 176.463 177.300 0.080 0.000 1.783 24 P CA -0.056 62.917 63.100 -0.212 0.000 0.980 24 P CB 0.051 31.677 31.700 -0.123 0.000 1.967 25 L N 2.348 123.587 121.223 0.025 0.000 2.345 25 L HA 0.407 4.747 4.340 -0.000 0.000 0.274 25 L C -1.049 175.855 176.870 0.057 0.000 0.999 25 L CA -0.675 54.205 54.840 0.067 0.000 0.849 25 L CB 1.813 43.869 42.059 -0.006 0.000 1.220 25 L HN -0.191 nan 8.230 nan 0.000 0.422 26 V N 4.530 124.500 119.914 0.093 0.000 2.409 26 V HA 0.533 4.653 4.120 -0.000 0.000 0.291 26 V C -0.497 175.651 176.094 0.089 0.000 1.020 26 V CA -0.425 61.919 62.300 0.073 0.000 0.848 26 V CB 1.454 33.315 31.823 0.063 0.000 0.990 26 V HN 0.870 nan 8.190 nan 0.000 0.430 27 C N 4.291 123.593 119.300 0.003 0.000 2.498 27 C HA 0.729 5.189 4.460 -0.000 0.000 0.316 27 C C -0.628 174.316 174.990 -0.077 0.000 1.209 27 C CA -0.853 58.109 59.018 -0.093 0.000 1.518 27 C CB 1.327 28.944 27.740 -0.204 0.000 2.147 27 C HN 0.958 nan 8.230 nan 0.000 0.483 28 D N 0.823 121.176 120.400 -0.078 0.000 2.619 28 D HA 0.331 4.971 4.640 -0.000 0.000 0.241 28 D C -1.093 175.132 176.300 -0.126 0.000 1.087 28 D CA -0.116 53.855 54.000 -0.047 0.000 0.851 28 D CB 2.029 42.851 40.800 0.037 0.000 1.474 28 D HN 0.400 nan 8.370 nan 0.000 0.478 29 S N 2.378 118.032 115.700 -0.077 0.000 2.426 29 S HA 0.353 4.823 4.470 -0.000 0.000 0.236 29 S C -1.879 172.631 174.600 -0.150 0.000 1.368 29 S CA -1.413 56.684 58.200 -0.170 0.000 1.154 29 S CB 0.917 64.066 63.200 -0.086 0.000 1.037 29 S HN 0.363 nan 8.310 nan 0.000 0.481 30 P HA 0.059 nan 4.420 nan 0.000 0.236 30 P C 0.251 177.387 177.300 -0.273 0.000 1.177 30 P CA 0.764 63.627 63.100 -0.395 0.000 0.773 30 P CB -0.105 31.338 31.700 -0.428 0.000 0.878 31 H N -1.124 117.774 119.070 -0.287 0.000 2.672 31 H HA 0.201 4.757 4.556 -0.000 0.000 0.277 31 H C 1.260 176.478 175.328 -0.183 0.000 1.074 31 H CA 0.103 56.020 56.048 -0.219 0.000 1.173 31 H CB 0.506 30.194 29.762 -0.122 0.000 1.558 31 H HN 0.139 nan 8.280 nan 0.000 0.539 32 S N -0.100 115.561 115.700 -0.065 0.000 2.556 32 S HA 0.098 4.568 4.470 -0.000 0.000 0.216 32 S C 1.322 175.876 174.600 -0.077 0.000 0.970 32 S CA -0.246 57.925 58.200 -0.049 0.000 0.912 32 S CB 0.247 63.441 63.200 -0.010 0.000 0.790 32 S HN 0.300 nan 8.310 nan 0.000 0.504 33 G N 1.674 110.384 108.800 -0.149 0.000 2.365 33 G HA2 0.393 4.353 3.960 -0.000 0.000 0.249 33 G HA3 0.393 4.353 3.960 -0.000 0.000 0.249 33 G C 0.543 175.334 174.900 -0.182 0.000 1.288 33 G CA 0.192 45.204 45.100 -0.146 0.000 0.887 33 G HN 0.467 nan 8.290 nan 0.000 0.524 34 T N -0.621 113.850 114.554 -0.139 0.000 3.170 34 T HA 0.262 4.612 4.350 -0.000 0.000 0.288 34 T C -0.035 174.500 174.700 -0.276 0.000 0.992 34 T CA -0.354 61.630 62.100 -0.194 0.000 0.909 34 T CB -0.159 68.587 68.868 -0.204 0.000 1.133 34 T HN 0.184 nan 8.240 nan 0.000 0.530 35 F N 2.695 122.598 119.950 -0.078 0.000 2.377 35 F HA 0.481 5.008 4.527 -0.000 0.000 0.360 35 F C -0.311 175.436 175.800 -0.088 0.000 1.147 35 F CA -1.626 56.378 58.000 0.006 0.000 1.170 35 F CB 0.007 39.020 39.000 0.021 0.000 1.339 35 F HN 0.117 nan 8.300 nan 0.000 0.552 36 Y N 3.573 123.925 120.300 0.088 0.000 2.436 36 Y HA 0.309 4.859 4.550 -0.000 0.000 0.343 36 Y C -1.665 174.265 175.900 0.050 0.000 1.008 36 Y CA -2.745 55.411 58.100 0.092 0.000 1.241 36 Y CB -0.106 38.450 38.460 0.160 0.000 1.153 36 Y HN 0.427 nan 8.280 nan 0.000 0.521 37 P HA -0.007 nan 4.420 nan 0.000 0.269 37 P C 0.229 177.600 177.300 0.119 0.000 1.211 37 P CA 0.245 63.267 63.100 -0.130 0.000 0.781 37 P CB 0.939 32.231 31.700 -0.681 0.000 0.877 38 A N 2.124 125.019 122.820 0.124 0.000 1.969 38 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 38 A C 1.416 179.113 177.584 0.188 0.000 1.169 38 A CA 1.777 53.904 52.037 0.149 0.000 0.635 38 A CB -0.945 18.126 19.000 0.118 0.000 0.810 38 A HN 0.674 nan 8.150 nan 0.000 0.445 39 D N -1.926 118.598 120.400 0.207 0.000 2.328 39 D HA -0.012 4.628 4.640 -0.000 0.000 0.221 39 D C 1.130 177.658 176.300 0.380 0.000 1.072 39 D CA -0.385 53.763 54.000 0.248 0.000 0.850 39 D CB -0.578 40.352 40.800 0.216 0.000 0.922 39 D HN 0.203 nan 8.370 nan 0.000 0.516 40 F N 2.736 122.863 119.950 0.295 0.000 2.045 40 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 40 F C 2.207 178.227 175.800 0.366 0.000 1.114 40 F CA 2.636 60.880 58.000 0.407 0.000 1.207 40 F CB -0.726 38.467 39.000 0.321 0.000 0.964 40 F HN 0.300 nan 8.300 nan 0.000 0.486 41 G N -0.389 108.737 108.800 0.543 0.000 2.176 41 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.252 41 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.252 41 G C 0.290 175.427 174.900 0.394 0.000 1.024 41 G CA 0.345 45.676 45.100 0.385 0.000 0.755 41 G HN 0.917 nan 8.290 nan 0.000 0.507 42 A N -0.775 122.136 122.820 0.152 0.000 2.386 42 A HA 0.725 5.045 4.320 -0.000 0.000 0.248 42 A C 1.678 179.198 177.584 -0.107 0.000 1.082 42 A CA 0.543 52.465 52.037 -0.192 0.000 0.789 42 A CB 0.899 19.521 19.000 -0.630 0.000 1.025 42 A HN 1.579 nan 8.150 nan 0.000 0.490 43 V N 0.786 120.633 119.914 -0.111 0.000 3.471 43 V HA 0.160 4.280 4.120 -0.000 0.000 0.258 43 V C 0.960 176.991 176.094 -0.105 0.000 1.192 43 V CA 0.493 62.752 62.300 -0.068 0.000 1.116 43 V CB -0.873 30.942 31.823 -0.013 0.000 0.792 43 V HN 0.596 nan 8.190 nan 0.000 0.459 44 V N 2.391 122.209 119.914 -0.159 0.000 2.637 44 V HA 0.655 4.775 4.120 -0.000 0.000 0.296 44 V C 1.071 177.066 176.094 -0.165 0.000 1.046 44 V CA 0.033 62.248 62.300 -0.141 0.000 1.066 44 V CB 0.734 32.472 31.823 -0.142 0.000 0.968 44 V HN 0.728 nan 8.190 nan 0.000 0.483 45 A N 8.959 131.705 122.820 -0.124 0.000 2.540 45 A HA 0.343 4.663 4.320 -0.000 0.000 0.239 45 A C -0.929 176.550 177.584 -0.176 0.000 1.061 45 A CA -0.466 51.492 52.037 -0.132 0.000 0.758 45 A CB -0.141 18.803 19.000 -0.094 0.000 0.991 45 A HN 0.836 nan 8.150 nan 0.000 0.502 46 P HA -0.226 nan 4.420 nan 0.000 0.221 46 P C 0.894 178.038 177.300 -0.260 0.000 1.145 46 P CA 1.642 64.554 63.100 -0.313 0.000 0.795 46 P CB -0.010 31.483 31.700 -0.346 0.000 0.775 47 E N 0.914 121.009 120.200 -0.174 0.000 2.130 47 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 47 E C 2.041 178.585 176.600 -0.095 0.000 0.998 47 E CA 0.939 57.265 56.400 -0.123 0.000 0.806 47 E CB -0.704 28.943 29.700 -0.087 0.000 0.738 47 E HN 0.255 nan 8.360 nan 0.000 0.459 48 R N 0.412 120.859 120.500 -0.088 0.000 2.153 48 R HA 0.084 4.424 4.340 -0.000 0.000 0.218 48 R C 2.352 178.637 176.300 -0.025 0.000 1.072 48 R CA 0.731 56.806 56.100 -0.042 0.000 0.990 48 R CB -0.202 30.080 30.300 -0.031 0.000 0.889 48 R HN 0.261 nan 8.270 nan 0.000 0.452 49 L N 0.387 121.555 121.223 -0.092 0.000 2.395 49 L HA -0.025 4.315 4.340 -0.000 0.000 0.218 49 L C 1.992 178.874 176.870 0.019 0.000 1.130 49 L CA 0.826 55.638 54.840 -0.047 0.000 0.826 49 L CB -0.133 41.826 42.059 -0.167 0.000 0.941 49 L HN 0.075 nan 8.230 nan 0.000 0.451 50 R N -0.123 120.356 120.500 -0.034 0.000 2.313 50 R HA 0.031 4.371 4.340 -0.000 0.000 0.199 50 R C 2.136 178.446 176.300 0.017 0.000 0.958 50 R CA 0.574 56.683 56.100 0.015 0.000 1.047 50 R CB -0.198 30.075 30.300 -0.044 0.000 0.955 50 R HN 0.321 nan 8.270 nan 0.000 0.481 51 G N 0.521 109.341 108.800 0.033 0.000 2.443 51 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 51 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 51 G C 1.304 176.242 174.900 0.064 0.000 1.131 51 G CA 0.676 45.812 45.100 0.059 0.000 0.775 51 G HN 0.419 nan 8.290 nan 0.000 0.547 52 G N -0.060 108.737 108.800 -0.006 0.000 2.920 52 G HA2 0.186 4.146 3.960 -0.000 0.000 0.208 52 G HA3 0.186 4.146 3.960 -0.000 0.000 0.208 52 G C 0.474 175.287 174.900 -0.146 0.000 1.159 52 G CA -0.289 44.729 45.100 -0.137 0.000 0.784 52 G HN 0.479 nan 8.290 nan 0.000 0.535 53 E N 1.205 121.364 120.200 -0.069 0.000 2.313 53 E HA 0.207 4.557 4.350 -0.000 0.000 0.276 53 E C -1.018 175.590 176.600 0.013 0.000 1.031 53 E CA -0.410 55.959 56.400 -0.050 0.000 0.857 53 E CB 1.098 30.781 29.700 -0.030 0.000 1.040 53 E HN -0.021 nan 8.360 nan 0.000 0.408 54 D N 2.824 123.255 120.400 0.052 0.000 2.631 54 D HA 0.071 4.711 4.640 -0.000 0.000 0.227 54 D C -0.633 175.731 176.300 0.106 0.000 1.146 54 D CA -0.072 54.002 54.000 0.124 0.000 1.009 54 D CB 0.082 40.972 40.800 0.149 0.000 1.057 54 D HN 0.185 nan 8.370 nan 0.000 0.509 55 T N 0.852 115.450 114.554 0.074 0.000 2.940 55 T HA -0.024 4.326 4.350 -0.000 0.000 0.309 55 T C 0.869 175.582 174.700 0.021 0.000 1.056 55 T CA 0.038 62.064 62.100 -0.124 0.000 1.137 55 T CB 0.567 69.246 68.868 -0.314 0.000 0.976 55 T HN 0.465 nan 8.240 nan 0.000 0.547 56 H N -0.908 118.254 119.070 0.154 0.000 3.641 56 H HA -0.170 4.386 4.556 -0.000 0.000 0.193 56 H C 1.545 176.912 175.328 0.066 0.000 1.013 56 H CA 0.861 57.000 56.048 0.151 0.000 1.212 56 H CB -2.089 27.839 29.762 0.277 0.000 1.089 56 H HN 0.452 nan 8.280 nan 0.000 0.339 57 V N 2.153 122.132 119.914 0.107 0.000 2.392 57 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 57 V C 2.582 178.787 176.094 0.185 0.000 1.059 57 V CA 2.524 64.870 62.300 0.076 0.000 1.051 57 V CB -0.336 31.536 31.823 0.082 0.000 0.658 57 V HN 0.618 nan 8.190 nan 0.000 0.455 58 D N 1.140 121.626 120.400 0.144 0.000 2.144 58 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 58 D C 2.022 178.431 176.300 0.181 0.000 0.984 58 D CA 1.723 55.814 54.000 0.152 0.000 0.834 58 D CB -0.242 40.624 40.800 0.110 0.000 0.955 58 D HN 0.437 nan 8.370 nan 0.000 0.465 59 A N 0.893 123.831 122.820 0.196 0.000 1.929 59 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 59 A C 2.624 180.293 177.584 0.142 0.000 1.176 59 A CA 0.584 52.756 52.037 0.224 0.000 0.628 59 A CB -0.811 18.382 19.000 0.321 0.000 0.816 59 A HN 0.244 nan 8.150 nan 0.000 0.444 60 L N -2.499 118.718 121.223 -0.010 0.000 2.081 60 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 60 L C 1.629 178.285 176.870 -0.356 0.000 1.080 60 L CA 1.070 55.671 54.840 -0.398 0.000 0.754 60 L CB -0.318 41.400 42.059 -0.568 0.000 0.893 60 L HN 0.653 nan 8.230 nan 0.000 0.433 61 W N -0.017 121.225 121.300 -0.097 0.000 3.151 61 W HA 0.115 4.775 4.660 -0.000 0.000 0.424 61 W C 1.830 178.330 176.519 -0.032 0.000 1.012 61 W CA -0.346 56.960 57.345 -0.066 0.000 2.018 61 W CB -0.359 29.066 29.460 -0.059 0.000 1.087 61 W HN 0.209 nan 8.180 nan 0.000 0.740 62 E N 0.033 120.313 120.200 0.133 0.000 2.273 62 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 62 E C 2.121 178.773 176.600 0.087 0.000 1.002 62 E CA 1.581 58.044 56.400 0.106 0.000 0.828 62 E CB -0.409 29.340 29.700 0.082 0.000 0.747 62 E HN 0.194 nan 8.360 nan 0.000 0.491 63 A N 1.343 124.206 122.820 0.073 0.000 2.070 63 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 63 A C 2.419 180.049 177.584 0.076 0.000 1.159 63 A CA 1.236 53.307 52.037 0.057 0.000 0.656 63 A CB -0.653 18.364 19.000 0.028 0.000 0.800 63 A HN 0.214 nan 8.150 nan 0.000 0.453 64 V N 1.204 121.188 119.914 0.116 0.000 2.252 64 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 64 V C -0.037 176.089 176.094 0.054 0.000 1.056 64 V CA 2.637 64.993 62.300 0.093 0.000 1.022 64 V CB -1.449 30.429 31.823 0.091 0.000 0.641 64 V HN 0.494 nan 8.190 nan 0.000 0.445 65 P HA -0.127 nan 4.420 nan 0.000 0.223 65 P C 1.347 178.668 177.300 0.035 0.000 1.151 65 P CA 1.203 64.328 63.100 0.041 0.000 0.787 65 P CB -0.161 31.566 31.700 0.045 0.000 0.788 66 R N 0.166 120.687 120.500 0.036 0.000 2.236 66 R HA 0.026 4.366 4.340 -0.000 0.000 0.208 66 R C 1.836 178.148 176.300 0.019 0.000 1.036 66 R CA 1.110 57.226 56.100 0.027 0.000 1.001 66 R CB -0.451 29.864 30.300 0.026 0.000 0.896 66 R HN 0.215 nan 8.270 nan 0.000 0.464 67 V N -3.940 115.986 119.914 0.019 0.000 3.427 67 V HA 0.527 4.647 4.120 -0.000 0.000 0.305 67 V C 0.885 176.979 176.094 -0.000 0.000 1.412 67 V CA 0.478 62.782 62.300 0.006 0.000 1.086 67 V CB 0.572 32.397 31.823 0.003 0.000 0.964 67 V HN 0.349 nan 8.190 nan 0.000 0.439 68 G N -0.647 108.158 108.800 0.010 0.000 2.211 68 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.201 68 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.201 68 G C 0.644 175.548 174.900 0.008 0.000 0.997 68 G CA -0.039 45.066 45.100 0.009 0.000 0.652 68 G HN 1.339 nan 8.290 nan 0.000 0.500 69 G N -0.642 108.163 108.800 0.008 0.000 2.588 69 G HA2 0.561 4.521 3.960 -0.000 0.000 0.281 69 G HA3 0.561 4.521 3.960 -0.000 0.000 0.281 69 G C -0.242 174.672 174.900 0.024 0.000 1.236 69 G CA 0.622 45.728 45.100 0.011 0.000 0.969 69 G HN 0.549 nan 8.290 nan 0.000 0.504 70 T N 0.065 114.630 114.554 0.019 0.000 2.829 70 T HA 0.451 4.801 4.350 -0.000 0.000 0.280 70 T C -0.947 173.751 174.700 -0.004 0.000 0.999 70 T CA -0.195 61.912 62.100 0.012 0.000 0.983 70 T CB 1.526 70.398 68.868 0.005 0.000 0.968 70 T HN 0.381 nan 8.240 nan 0.000 0.446 71 L N 4.734 125.958 121.223 0.002 0.000 2.342 71 L HA 0.684 5.024 4.340 -0.000 0.000 0.276 71 L C -1.353 175.513 176.870 -0.007 0.000 0.997 71 L CA -0.863 53.975 54.840 -0.005 0.000 0.838 71 L CB 1.117 43.193 42.059 0.028 0.000 1.224 71 L HN 0.530 nan 8.230 nan 0.000 0.416 72 L N 5.429 126.618 121.223 -0.057 0.000 2.289 72 L HA 0.923 5.263 4.340 -0.000 0.000 0.285 72 L C -0.507 176.372 176.870 0.014 0.000 1.049 72 L CA 0.062 54.848 54.840 -0.090 0.000 0.804 72 L CB 1.308 43.169 42.059 -0.330 0.000 1.195 72 L HN 0.785 nan 8.230 nan 0.000 0.428 73 A N 4.408 127.307 122.820 0.131 0.000 2.422 73 A HA 0.862 5.182 4.320 -0.000 0.000 0.302 73 A C -0.643 177.105 177.584 0.273 0.000 1.041 73 A CA -0.265 51.880 52.037 0.180 0.000 0.708 73 A CB 1.202 20.266 19.000 0.106 0.000 1.257 73 A HN 1.115 nan 8.150 nan 0.000 0.414 74 A N 1.404 124.313 122.820 0.148 0.000 2.450 74 A HA 0.492 4.811 4.320 -0.000 0.000 0.255 74 A C 1.298 178.775 177.584 -0.178 0.000 1.096 74 A CA 0.520 52.431 52.037 -0.211 0.000 0.778 74 A CB -0.209 18.194 19.000 -0.995 0.000 1.031 74 A HN 1.653 nan 8.150 nan 0.000 0.494 75 T N 0.030 114.562 114.554 -0.036 0.000 3.051 75 T HA 0.188 4.538 4.350 -0.000 0.000 0.255 75 T C 0.403 175.189 174.700 0.144 0.000 1.085 75 T CA 0.437 62.607 62.100 0.117 0.000 1.109 75 T CB -0.565 68.333 68.868 0.051 0.000 0.921 75 T HN 0.620 nan 8.240 nan 0.000 0.488 76 F N 1.694 121.679 119.950 0.059 0.000 2.371 76 F HA 0.755 5.281 4.527 -0.000 0.000 0.329 76 F C -3.050 172.608 175.800 -0.237 0.000 1.107 76 F CA -3.895 54.019 58.000 -0.144 0.000 1.137 76 F CB -0.355 38.512 39.000 -0.222 0.000 1.214 76 F HN -0.226 nan 8.300 nan 0.000 0.536 77 P HA 0.232 nan 4.420 nan 0.000 0.280 77 P C -0.090 177.085 177.300 -0.208 0.000 1.244 77 P CA -0.530 62.314 63.100 -0.426 0.000 0.784 77 P CB 1.141 32.307 31.700 -0.890 0.000 0.913 78 R N 2.467 122.804 120.500 -0.273 0.000 2.193 78 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 78 R C 1.282 177.332 176.300 -0.416 0.000 1.110 78 R CA 1.725 57.669 56.100 -0.261 0.000 0.988 78 R CB -1.760 28.302 30.300 -0.396 0.000 0.871 78 R HN 0.314 nan 8.270 nan 0.000 0.458 79 V N -2.047 117.542 119.914 -0.542 0.000 2.913 79 V HA -0.118 4.002 4.120 -0.000 0.000 0.260 79 V C 1.905 177.946 176.094 -0.090 0.000 1.098 79 V CA 1.161 63.103 62.300 -0.597 0.000 1.121 79 V CB -0.905 30.709 31.823 -0.349 0.000 0.714 79 V HN 0.382 nan 8.190 nan 0.000 0.487 80 Y N 0.850 120.985 120.300 -0.275 0.000 2.230 80 Y HA 0.450 4.999 4.550 -0.000 0.000 0.294 80 Y C 0.954 176.704 175.900 -0.250 0.000 1.120 80 Y CA 1.033 58.843 58.100 -0.483 0.000 1.129 80 Y CB 0.608 38.637 38.460 -0.719 0.000 1.040 80 Y HN 0.298 nan 8.280 nan 0.000 0.519 81 I N 0.291 120.870 120.570 0.015 0.000 2.722 81 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 81 I C -1.924 174.336 176.117 0.238 0.000 1.267 81 I CA -0.879 60.462 61.300 0.068 0.000 1.036 81 I CB 1.557 39.578 38.000 0.036 0.000 1.281 81 I HN -0.094 nan 8.210 nan 0.000 0.423 82 D N 8.925 129.462 120.400 0.228 0.000 2.396 82 D HA 0.364 5.004 4.640 -0.000 0.000 0.225 82 D C -1.931 174.577 176.300 0.348 0.000 1.121 82 D CA -2.257 51.893 54.000 0.250 0.000 0.853 82 D CB 1.755 42.711 40.800 0.261 0.000 1.043 82 D HN 0.233 nan 8.370 nan 0.000 0.500 83 P HA -0.005 nan 4.420 nan 0.000 0.237 83 P C 0.626 177.975 177.300 0.083 0.000 1.178 83 P CA 0.407 63.504 63.100 -0.005 0.000 0.766 83 P CB 0.425 31.852 31.700 -0.456 0.000 0.876 84 N N -0.864 117.969 118.700 0.222 0.000 2.336 84 N HA 0.042 4.782 4.740 -0.000 0.000 0.189 84 N C 0.720 176.388 175.510 0.264 0.000 1.113 84 N CA 0.122 53.315 53.050 0.238 0.000 0.858 84 N CB 0.101 38.740 38.487 0.252 0.000 0.970 84 N HN -0.045 nan 8.380 nan 0.000 0.471 88 D N -1.263 119.084 120.400 -0.089 0.000 2.340 88 D HA -0.011 4.629 4.640 -0.000 0.000 0.217 88 D C 0.540 176.752 176.300 -0.146 0.000 1.081 88 D CA 0.044 53.983 54.000 -0.102 0.000 0.842 88 D CB 0.033 40.822 40.800 -0.019 0.000 0.934 88 D HN 0.020 nan 8.370 nan 0.000 0.511 89 D N 0.872 121.192 120.400 -0.133 0.000 2.631 89 D HA 0.260 4.900 4.640 -0.000 0.000 0.227 89 D C -0.622 175.584 176.300 -0.157 0.000 1.146 89 D CA -0.251 53.689 54.000 -0.100 0.000 1.009 89 D CB -0.486 40.297 40.800 -0.029 0.000 1.057 89 D HN 0.265 nan 8.370 nan 0.000 0.509 90 I N 0.701 121.131 120.570 -0.233 0.000 2.656 90 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 90 I C -0.350 175.625 176.117 -0.237 0.000 1.144 90 I CA -1.051 60.070 61.300 -0.299 0.000 1.038 90 I CB 2.401 40.059 38.000 -0.571 0.000 1.244 90 I HN -0.106 nan 8.210 nan 0.000 0.420 91 D N 7.289 127.579 120.400 -0.184 0.000 2.280 91 D HA 0.266 4.906 4.640 -0.000 0.000 0.243 91 D C -1.785 174.436 176.300 -0.132 0.000 1.129 91 D CA -2.016 51.903 54.000 -0.135 0.000 0.848 91 D CB 2.191 42.925 40.800 -0.109 0.000 1.107 91 D HN 0.149 nan 8.370 nan 0.000 0.471 92 P HA -0.148 nan 4.420 nan 0.000 0.217 92 P C 0.868 178.143 177.300 -0.042 0.000 1.151 92 P CA 1.318 64.383 63.100 -0.059 0.000 0.849 92 P CB 0.152 31.837 31.700 -0.026 0.000 0.787 93 A N -1.023 121.770 122.820 -0.045 0.000 2.172 93 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 93 A C 2.269 179.829 177.584 -0.040 0.000 1.154 93 A CA 1.785 53.801 52.037 -0.035 0.000 0.701 93 A CB -1.424 17.555 19.000 -0.035 0.000 0.789 93 A HN 0.294 nan 8.150 nan 0.000 0.465 94 Q N -0.656 119.109 119.800 -0.059 0.000 2.403 94 Q HA 0.564 4.904 4.340 -0.000 0.000 0.203 94 Q C 0.504 176.470 176.000 -0.057 0.000 0.932 94 Q CA 0.507 56.275 55.803 -0.058 0.000 0.945 94 Q CB -0.575 28.116 28.738 -0.078 0.000 1.045 94 Q HN 0.682 nan 8.270 nan 0.000 0.511 95 L N 0.740 121.937 121.223 -0.044 0.000 2.334 95 L HA 0.514 4.854 4.340 -0.000 0.000 0.276 95 L C -0.369 176.501 176.870 -0.000 0.000 1.014 95 L CA -1.269 53.559 54.840 -0.021 0.000 0.815 95 L CB 2.254 44.323 42.059 0.017 0.000 1.268 95 L HN 0.163 nan 8.230 nan 0.000 0.428 96 E N 2.221 122.421 120.200 -0.001 0.000 2.070 96 E HA 0.535 4.885 4.350 -0.000 0.000 0.282 96 E C -0.004 176.612 176.600 0.026 0.000 1.104 96 E CA 0.428 56.832 56.400 0.007 0.000 0.876 96 E CB 0.426 30.124 29.700 -0.003 0.000 1.055 96 E HN 0.706 nan 8.360 nan 0.000 0.401 97 G N 4.516 113.334 108.800 0.031 0.000 2.570 97 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.686 97 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.686 97 G C -2.807 172.136 174.900 0.072 0.000 1.257 97 G CA -0.620 44.505 45.100 0.040 0.000 0.846 97 G HN 0.554 nan 8.290 nan 0.000 0.627 98 P HA 0.330 nan 4.420 nan 0.000 0.290 98 P C -0.208 177.176 177.300 0.141 0.000 1.276 98 P CA -0.487 62.668 63.100 0.091 0.000 0.808 98 P CB 0.974 32.701 31.700 0.046 0.000 0.966 99 W N 5.909 127.191 121.300 -0.031 0.000 2.218 99 W HA 0.125 4.785 4.660 -0.000 0.000 0.326 99 W C -1.332 175.170 176.519 -0.029 0.000 1.276 99 W CA -1.737 55.587 57.345 -0.035 0.000 1.210 99 W CB 1.157 30.594 29.460 -0.038 0.000 1.143 99 W HN 0.405 nan 8.180 nan 0.000 0.563 100 P HA -0.033 nan 4.420 nan 0.000 0.236 100 P C 0.266 177.481 177.300 -0.141 0.000 1.177 100 P CA 0.944 63.872 63.100 -0.287 0.000 0.773 100 P CB 0.349 31.807 31.700 -0.404 0.000 0.878 101 T N -3.922 110.606 114.554 -0.043 0.000 2.887 101 T HA 0.596 4.946 4.350 -0.000 0.000 0.292 101 T C -3.166 171.675 174.700 0.235 0.000 1.087 101 T CA -2.483 59.672 62.100 0.092 0.000 1.009 101 T CB 1.058 69.974 68.868 0.079 0.000 1.203 101 T HN -0.295 nan 8.240 nan 0.000 0.518 102 P HA 0.377 nan 4.420 nan 0.000 0.268 102 P C -0.923 176.441 177.300 0.107 0.000 1.205 102 P CA -0.365 62.802 63.100 0.112 0.000 0.771 102 P CB 0.319 32.056 31.700 0.062 0.000 0.858 103 L N 1.878 123.131 121.223 0.050 0.000 2.334 103 L HA 0.696 5.036 4.340 -0.000 0.000 0.276 103 L C 0.250 177.099 176.870 -0.036 0.000 1.014 103 L CA -0.768 54.049 54.840 -0.038 0.000 0.815 103 L CB 1.878 43.870 42.059 -0.113 0.000 1.268 103 L HN 0.347 nan 8.230 nan 0.000 0.428 104 A N 3.553 126.341 122.820 -0.053 0.000 3.317 104 A HA 0.496 4.816 4.320 -0.000 0.000 0.307 104 A C -2.526 175.032 177.584 -0.044 0.000 1.003 104 A CA -1.089 50.928 52.037 -0.034 0.000 0.882 104 A CB -0.124 18.868 19.000 -0.014 0.000 1.136 104 A HN 0.352 nan 8.150 nan 0.000 0.488 105 P HA 0.264 nan 4.420 nan 0.000 0.271 105 P C 0.638 177.919 177.300 -0.031 0.000 1.220 105 P CA 0.599 63.665 63.100 -0.057 0.000 0.768 105 P CB 1.319 32.975 31.700 -0.074 0.000 0.848 106 G N 1.976 110.766 108.800 -0.016 0.000 2.616 106 G HA2 0.344 4.304 3.960 -0.000 0.000 0.268 106 G HA3 0.344 4.304 3.960 -0.000 0.000 0.268 106 G C 1.304 176.201 174.900 -0.005 0.000 1.213 106 G CA 0.205 45.304 45.100 -0.001 0.000 0.926 106 G HN 0.493 nan 8.290 nan 0.000 0.523 107 E N -0.635 119.568 120.200 0.005 0.000 2.097 107 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 107 E C 2.621 179.227 176.600 0.010 0.000 1.000 107 E CA 2.881 59.283 56.400 0.004 0.000 0.804 107 E CB -1.133 28.573 29.700 0.010 0.000 0.740 107 E HN 0.886 nan 8.360 nan 0.000 0.454 108 K N 0.219 120.636 120.400 0.029 0.000 2.057 108 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 108 K C 2.585 179.189 176.600 0.007 0.000 1.049 108 K CA 1.999 58.324 56.287 0.064 0.000 0.931 108 K CB -1.494 31.050 32.500 0.075 0.000 0.714 108 K HN 0.488 nan 8.250 nan 0.000 0.440 109 T N 0.428 114.965 114.554 -0.028 0.000 2.720 109 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 109 T C 2.127 176.751 174.700 -0.126 0.000 1.037 109 T CA 1.285 63.335 62.100 -0.083 0.000 1.144 109 T CB -0.205 68.626 68.868 -0.062 0.000 0.864 109 T HN 0.508 nan 8.240 nan 0.000 0.444 110 R N 0.547 120.994 120.500 -0.088 0.000 2.127 110 R HA -0.010 4.330 4.340 -0.000 0.000 0.238 110 R C 2.089 178.311 176.300 -0.129 0.000 1.134 110 R CA 1.052 57.098 56.100 -0.091 0.000 0.975 110 R CB -0.498 29.769 30.300 -0.055 0.000 0.865 110 R HN 0.406 nan 8.270 nan 0.000 0.447 111 L N -0.824 120.310 121.223 -0.148 0.000 2.599 111 L HA 0.164 4.504 4.340 -0.000 0.000 0.230 111 L C 1.072 177.581 176.870 -0.601 0.000 1.141 111 L CA 0.460 55.171 54.840 -0.216 0.000 0.877 111 L CB 0.318 42.364 42.059 -0.022 0.000 1.009 111 L HN 0.428 nan 8.230 nan 0.000 0.447 112 G N -0.848 107.576 108.800 -0.626 0.000 2.135 112 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.183 112 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.183 112 G C -0.215 174.038 174.900 -1.080 0.000 1.004 112 G CA -0.539 44.126 45.100 -0.725 0.000 0.677 112 G HN 0.295 nan 8.290 nan 0.000 0.512 113 Y N 0.882 120.891 120.300 -0.485 0.000 2.602 113 Y HA 0.585 5.135 4.550 -0.000 0.000 0.373 113 Y C 1.348 177.040 175.900 -0.347 0.000 0.960 113 Y CA -0.676 56.872 58.100 -0.921 0.000 1.281 113 Y CB 0.362 38.209 38.460 -1.022 0.000 1.308 113 Y HN 0.346 nan 8.280 nan 0.000 0.595 114 G N -0.243 108.526 108.800 -0.051 0.000 2.695 114 G HA2 0.216 4.176 3.960 -0.000 0.000 0.213 114 G HA3 0.216 4.176 3.960 -0.000 0.000 0.213 114 G C 0.772 175.795 174.900 0.204 0.000 1.406 114 G CA -0.501 44.640 45.100 0.067 0.000 1.049 114 G HN 0.386 nan 8.290 nan 0.000 0.573 115 L N -0.689 120.594 121.223 0.100 0.000 2.043 115 L HA 0.100 4.440 4.340 -0.000 0.000 0.212 115 L C 0.664 177.615 176.870 0.135 0.000 1.075 115 L CA 1.465 56.366 54.840 0.102 0.000 0.752 115 L CB -0.177 41.855 42.059 -0.044 0.000 0.891 115 L HN 0.182 nan 8.230 nan 0.000 0.432 116 I N -0.203 120.426 120.570 0.099 0.000 2.382 116 I HA 0.122 4.292 4.170 -0.000 0.000 0.285 116 I C -0.871 175.420 176.117 0.290 0.000 1.007 116 I CA -0.736 60.634 61.300 0.117 0.000 1.142 116 I CB 0.508 38.486 38.000 -0.037 0.000 1.289 116 I HN 0.079 nan 8.210 nan 0.000 0.453 117 W N 4.944 126.288 121.300 0.072 0.000 2.210 117 W HA 0.142 4.802 4.660 -0.000 0.000 0.330 117 W C 1.463 178.062 176.519 0.134 0.000 1.334 117 W CA -0.043 57.360 57.345 0.097 0.000 1.227 117 W CB 0.221 29.782 29.460 0.169 0.000 1.178 117 W HN 0.485 nan 8.180 nan 0.000 0.560 118 S N 1.418 117.224 115.700 0.177 0.000 2.497 118 S HA 0.087 4.557 4.470 -0.000 0.000 0.221 118 S C 0.014 174.659 174.600 0.075 0.000 1.037 118 S CA 0.125 58.417 58.200 0.154 0.000 0.920 118 S CB 0.059 63.264 63.200 0.008 0.000 0.800 118 S HN 0.506 nan 8.310 nan 0.000 0.505 119 N N -0.699 117.977 118.700 -0.040 0.000 2.262 119 N HA 0.340 5.080 4.740 -0.000 0.000 0.295 119 N C 0.327 175.960 175.510 0.205 0.000 1.161 119 N CA -0.402 52.625 53.050 -0.039 0.000 0.767 119 N CB 2.367 40.706 38.487 -0.245 0.000 1.499 119 N HN -0.055 nan 8.380 nan 0.000 0.476 120 V N -2.757 117.314 119.914 0.261 0.000 3.125 120 V HA 0.322 4.442 4.120 -0.000 0.000 0.249 120 V C 0.062 176.351 176.094 0.324 0.000 1.113 120 V CA 0.914 63.454 62.300 0.401 0.000 1.106 120 V CB -0.700 31.283 31.823 0.267 0.000 0.768 120 V HN 0.818 nan 8.190 nan 0.000 0.468 121 D N -1.742 118.791 120.400 0.221 0.000 2.752 121 D HA 0.661 5.301 4.640 -0.000 0.000 0.313 121 D C 0.875 177.257 176.300 0.136 0.000 1.225 121 D CA -0.025 54.091 54.000 0.193 0.000 0.976 121 D CB 1.153 42.013 40.800 0.100 0.000 1.443 121 D HN 0.089 nan 8.370 nan 0.000 0.515 122 A N -0.435 122.449 122.820 0.106 0.000 2.019 122 A HA 0.234 4.554 4.320 -0.000 0.000 0.219 122 A C 1.914 179.512 177.584 0.022 0.000 1.164 122 A CA 1.861 53.928 52.037 0.051 0.000 0.644 122 A CB -1.062 17.964 19.000 0.044 0.000 0.805 122 A HN 0.715 nan 8.150 nan 0.000 0.449 123 A N -1.501 121.336 122.820 0.028 0.000 2.308 123 A HA 0.367 4.687 4.320 -0.000 0.000 0.217 123 A C 0.695 178.288 177.584 0.014 0.000 1.216 123 A CA 0.865 52.911 52.037 0.016 0.000 0.864 123 A CB 0.049 19.058 19.000 0.015 0.000 0.902 123 A HN 0.222 nan 8.150 nan 0.000 0.499 124 T N 2.609 117.176 114.554 0.022 0.000 3.068 124 T HA 0.409 4.759 4.350 -0.000 0.000 0.364 124 T C -3.118 171.592 174.700 0.016 0.000 1.161 124 T CA -1.191 60.920 62.100 0.019 0.000 1.155 124 T CB 1.555 70.441 68.868 0.029 0.000 1.060 124 T HN 0.033 nan 8.240 nan 0.000 0.513 125 P HA 0.314 nan 4.420 nan 0.000 0.271 125 P C 0.751 178.027 177.300 -0.041 0.000 1.218 125 P CA -0.433 62.668 63.100 0.001 0.000 0.780 125 P CB 0.923 32.635 31.700 0.020 0.000 0.901 126 I N 0.139 120.652 120.570 -0.096 0.000 2.500 126 I HA -0.096 4.074 4.170 -0.000 0.000 0.252 126 I C 0.416 176.223 176.117 -0.516 0.000 1.142 126 I CA 1.280 62.363 61.300 -0.362 0.000 1.451 126 I CB -0.239 37.445 38.000 -0.526 0.000 1.093 126 I HN 0.298 nan 8.210 nan 0.000 0.430 127 Y N 0.523 120.862 120.300 0.066 0.000 2.587 127 Y HA 0.214 4.764 4.550 -0.000 0.000 0.337 127 Y C 0.471 176.392 175.900 0.035 0.000 1.065 127 Y CA -1.572 56.563 58.100 0.060 0.000 1.126 127 Y CB 0.576 39.081 38.460 0.075 0.000 1.279 127 Y HN -0.019 nan 8.280 nan 0.000 0.489 128 D N -0.589 119.930 120.400 0.199 0.000 2.427 128 D HA 0.180 4.820 4.640 -0.000 0.000 0.224 128 D C -0.251 176.110 176.300 0.102 0.000 1.157 128 D CA -0.305 53.763 54.000 0.113 0.000 0.828 128 D CB 0.026 40.871 40.800 0.075 0.000 0.974 128 D HN 0.665 nan 8.370 nan 0.000 0.498 129 R N -2.057 118.520 120.500 0.128 0.000 2.728 129 R HA 0.411 4.751 4.340 -0.000 0.000 0.274 129 R C -1.322 175.005 176.300 0.045 0.000 1.032 129 R CA -1.108 55.033 56.100 0.069 0.000 0.866 129 R CB 0.856 31.183 30.300 0.045 0.000 1.263 129 R HN -0.260 nan 8.270 nan 0.000 0.475 130 K N 1.388 121.791 120.400 0.005 0.000 2.350 130 K HA 0.228 4.548 4.320 -0.000 0.000 0.279 130 K C -0.096 176.444 176.600 -0.100 0.000 1.027 130 K CA -0.336 55.928 56.287 -0.038 0.000 0.969 130 K CB 0.563 33.050 32.500 -0.023 0.000 0.954 130 K HN 0.307 nan 8.250 nan 0.000 0.474 131 L N 2.410 123.521 121.223 -0.187 0.000 2.461 131 L HA 0.043 4.383 4.340 -0.000 0.000 0.272 131 L C 1.092 177.906 176.870 -0.094 0.000 1.197 131 L CA -0.128 54.585 54.840 -0.212 0.000 0.836 131 L CB 0.293 42.166 42.059 -0.311 0.000 1.105 131 L HN 0.784 nan 8.230 nan 0.000 0.477 132 T N -1.184 113.333 114.554 -0.061 0.000 2.874 132 T HA 0.242 4.592 4.350 -0.000 0.000 0.281 132 T C 1.296 176.020 174.700 0.040 0.000 0.994 132 T CA -0.962 61.133 62.100 -0.008 0.000 1.015 132 T CB 1.563 70.427 68.868 -0.007 0.000 1.028 132 T HN 0.256 nan 8.240 nan 0.000 0.523 133 V N 1.922 121.887 119.914 0.086 0.000 2.250 133 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 133 V C 3.130 179.277 176.094 0.088 0.000 1.060 133 V CA 2.599 64.997 62.300 0.163 0.000 1.030 133 V CB -1.718 30.152 31.823 0.079 0.000 0.643 133 V HN 1.099 nan 8.190 nan 0.000 0.445 134 A N -0.458 122.373 122.820 0.017 0.000 1.883 134 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 134 A C 2.152 179.744 177.584 0.013 0.000 1.186 134 A CA 2.162 54.198 52.037 -0.002 0.000 0.624 134 A CB -0.595 18.398 19.000 -0.011 0.000 0.822 134 A HN 0.661 nan 8.150 nan 0.000 0.444 135 E N -0.536 119.667 120.200 0.004 0.000 2.058 135 E HA -0.150 4.199 4.350 -0.000 0.000 0.194 135 E C 1.967 178.550 176.600 -0.028 0.000 0.997 135 E CA 1.455 57.843 56.400 -0.020 0.000 0.801 135 E CB -0.317 29.344 29.700 -0.065 0.000 0.746 135 E HN 0.403 nan 8.360 nan 0.000 0.450 136 V N 1.132 121.051 119.914 0.009 0.000 2.427 136 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 136 V C 2.214 178.373 176.094 0.108 0.000 1.051 136 V CA 1.747 64.062 62.300 0.026 0.000 1.048 136 V CB -0.459 31.403 31.823 0.064 0.000 0.666 136 V HN 0.243 nan 8.190 nan 0.000 0.456 137 Q N -0.475 119.413 119.800 0.146 0.000 2.124 137 Q HA -0.184 4.155 4.340 -0.000 0.000 0.202 137 Q C 2.511 178.542 176.000 0.052 0.000 0.977 137 Q CA 1.488 57.345 55.803 0.090 0.000 0.850 137 Q CB -0.181 28.542 28.738 -0.026 0.000 0.901 137 Q HN 0.564 nan 8.270 nan 0.000 0.429 138 R N 0.180 120.706 120.500 0.043 0.000 2.092 138 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 138 R C 2.274 178.639 176.300 0.109 0.000 1.119 138 R CA 0.971 57.106 56.100 0.058 0.000 0.970 138 R CB -0.108 30.227 30.300 0.058 0.000 0.864 138 R HN 0.201 nan 8.270 nan 0.000 0.440 139 R N 0.487 121.041 120.500 0.089 0.000 2.091 139 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 139 R C 2.323 178.725 176.300 0.169 0.000 1.136 139 R CA 1.443 57.626 56.100 0.139 0.000 0.959 139 R CB -0.473 29.717 30.300 -0.182 0.000 0.856 139 R HN 0.221 nan 8.270 nan 0.000 0.437 140 I N 1.342 121.966 120.570 0.090 0.000 2.163 140 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 140 I C 1.823 178.025 176.117 0.141 0.000 1.085 140 I CA 1.252 62.612 61.300 0.100 0.000 1.347 140 I CB -0.361 37.653 38.000 0.023 0.000 1.044 140 I HN 0.159 nan 8.210 nan 0.000 0.408 141 N N 0.809 119.562 118.700 0.089 0.000 2.188 141 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 141 N C 1.948 177.466 175.510 0.013 0.000 1.018 141 N CA 1.240 54.326 53.050 0.060 0.000 0.858 141 N CB -0.229 38.274 38.487 0.027 0.000 0.989 141 N HN 0.337 nan 8.380 nan 0.000 0.426 142 R N -1.272 119.201 120.500 -0.045 0.000 2.173 142 R HA 0.108 4.448 4.340 -0.000 0.000 0.208 142 R C 1.034 176.997 176.300 -0.562 0.000 1.035 142 R CA 0.779 56.689 56.100 -0.318 0.000 1.004 142 R CB 0.108 30.125 30.300 -0.472 0.000 0.917 142 R HN 0.325 nan 8.270 nan 0.000 0.462 143 Y N -3.121 117.117 120.300 -0.105 0.000 2.697 143 Y HA 0.070 4.620 4.550 -0.000 0.000 0.268 143 Y C 1.707 177.509 175.900 -0.164 0.000 1.092 143 Y CA -0.221 57.637 58.100 -0.403 0.000 1.304 143 Y CB -0.553 37.297 38.460 -1.017 0.000 1.446 143 Y HN -0.138 nan 8.280 nan 0.000 0.491 144 Y N 1.586 121.903 120.300 0.027 0.000 2.133 144 Y HA -0.141 4.409 4.550 -0.000 0.000 0.287 144 Y C 2.400 178.454 175.900 0.256 0.000 1.134 144 Y CA 1.596 59.804 58.100 0.180 0.000 1.133 144 Y CB -0.205 38.325 38.460 0.116 0.000 0.987 144 Y HN -0.117 nan 8.280 nan 0.000 0.502 145 R N -0.181 120.598 120.500 0.466 0.000 2.083 145 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 145 R C -0.370 176.080 176.300 0.250 0.000 1.137 145 R CA 2.056 58.373 56.100 0.361 0.000 0.951 145 R CB -1.820 28.628 30.300 0.247 0.000 0.851 145 R HN 0.353 nan 8.270 nan 0.000 0.434 146 P HA -0.184 nan 4.420 nan 0.000 0.215 146 P C 0.999 178.438 177.300 0.232 0.000 1.153 146 P CA 1.141 64.398 63.100 0.261 0.000 0.853 146 P CB -0.156 31.728 31.700 0.306 0.000 0.788 147 Y N -0.411 119.999 120.300 0.183 0.000 2.128 147 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 147 Y C 2.665 178.462 175.900 -0.173 0.000 1.154 147 Y CA 1.986 60.086 58.100 -0.000 0.000 1.149 147 Y CB -0.936 37.666 38.460 0.236 0.000 0.976 147 Y HN -0.016 nan 8.280 nan 0.000 0.505 148 H N -0.215 118.837 119.070 -0.031 0.000 2.389 148 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 148 H C 2.188 177.423 175.328 -0.154 0.000 1.081 148 H CA 1.385 57.353 56.048 -0.132 0.000 1.345 148 H CB -0.395 29.285 29.762 -0.137 0.000 1.393 148 H HN 0.417 nan 8.280 nan 0.000 0.520 149 A N 0.626 123.406 122.820 -0.067 0.000 1.940 149 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 149 A C 2.547 179.986 177.584 -0.242 0.000 1.176 149 A CA 1.775 53.744 52.037 -0.113 0.000 0.631 149 A CB -1.244 17.757 19.000 0.002 0.000 0.814 149 A HN 0.592 nan 8.150 nan 0.000 0.446 150 A N -0.595 121.986 122.820 -0.399 0.000 1.873 150 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 150 A C 2.123 179.405 177.584 -0.503 0.000 1.186 150 A CA 1.635 53.347 52.037 -0.541 0.000 0.616 150 A CB -0.617 17.713 19.000 -1.117 0.000 0.823 150 A HN 0.691 nan 8.150 nan 0.000 0.442 151 L N -0.100 120.753 121.223 -0.616 0.000 1.994 151 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 151 L C 2.461 179.070 176.870 -0.435 0.000 1.071 151 L CA 2.913 57.425 54.840 -0.546 0.000 0.745 151 L CB -1.214 40.484 42.059 -0.601 0.000 0.892 151 L HN 0.375 nan 8.230 nan 0.000 0.431 152 T N -0.480 113.796 114.554 -0.463 0.000 2.665 152 T HA -0.289 4.061 4.350 -0.000 0.000 0.268 152 T C 1.712 176.287 174.700 -0.208 0.000 1.035 152 T CA 1.871 63.776 62.100 -0.326 0.000 1.151 152 T CB -0.288 68.412 68.868 -0.280 0.000 0.862 152 T HN 0.619 nan 8.240 nan 0.000 0.438 153 E N 0.999 121.085 120.200 -0.190 0.000 2.072 153 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 153 E C 2.364 178.906 176.600 -0.096 0.000 0.985 153 E CA 1.047 57.377 56.400 -0.117 0.000 0.801 153 E CB -0.297 29.343 29.700 -0.100 0.000 0.750 153 E HN 0.461 nan 8.360 nan 0.000 0.452 154 A N 0.703 123.441 122.820 -0.135 0.000 1.877 154 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 154 A C 2.452 180.001 177.584 -0.058 0.000 1.186 154 A CA 1.610 53.590 52.037 -0.094 0.000 0.620 154 A CB -0.764 18.152 19.000 -0.139 0.000 0.822 154 A HN 0.236 nan 8.150 nan 0.000 0.443 155 V N 0.332 120.178 119.914 -0.113 0.000 2.358 155 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 155 V C 2.472 178.564 176.094 -0.003 0.000 1.047 155 V CA 2.036 64.288 62.300 -0.080 0.000 1.035 155 V CB -0.682 31.027 31.823 -0.190 0.000 0.658 155 V HN 0.536 nan 8.190 nan 0.000 0.452 156 E N 0.512 120.693 120.200 -0.032 0.000 2.216 156 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 156 E C 2.313 178.959 176.600 0.077 0.000 0.988 156 E CA 1.180 57.592 56.400 0.019 0.000 0.834 156 E CB -0.468 29.214 29.700 -0.030 0.000 0.772 156 E HN 0.612 nan 8.360 nan 0.000 0.479 157 G N 1.487 110.314 108.800 0.045 0.000 2.408 157 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 157 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 157 G C 1.744 176.710 174.900 0.110 0.000 1.150 157 G CA 1.029 46.162 45.100 0.054 0.000 0.776 157 G HN 0.370 nan 8.290 nan 0.000 0.542 158 A N -0.177 122.746 122.820 0.170 0.000 1.898 158 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 158 A C 2.207 179.993 177.584 0.337 0.000 1.181 158 A CA 1.575 53.801 52.037 0.315 0.000 0.620 158 A CB -0.612 18.533 19.000 0.242 0.000 0.819 158 A HN 0.442 nan 8.150 nan 0.000 0.442 159 Y N 0.224 120.589 120.300 0.108 0.000 2.242 159 Y HA -0.171 4.379 4.550 -0.000 0.000 0.291 159 Y C 2.533 178.462 175.900 0.049 0.000 1.137 159 Y CA 2.136 60.276 58.100 0.066 0.000 1.181 159 Y CB -0.271 38.187 38.460 -0.004 0.000 0.989 159 Y HN 0.403 nan 8.280 nan 0.000 0.527 160 Q N -0.251 119.633 119.800 0.139 0.000 2.084 160 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 160 Q C 2.433 178.374 176.000 -0.099 0.000 0.978 160 Q CA 1.707 57.525 55.803 0.024 0.000 0.844 160 Q CB -0.178 28.585 28.738 0.042 0.000 0.898 160 Q HN 0.422 nan 8.270 nan 0.000 0.426 161 R N -0.693 119.732 120.500 -0.125 0.000 2.073 161 R HA -0.092 4.247 4.340 -0.000 0.000 0.229 161 R C 1.208 177.207 176.300 -0.501 0.000 1.120 161 R CA 1.289 57.172 56.100 -0.361 0.000 0.967 161 R CB 0.135 30.125 30.300 -0.517 0.000 0.862 161 R HN 0.187 nan 8.270 nan 0.000 0.436 162 F N -1.564 118.332 119.950 -0.090 0.000 2.694 162 F HA 0.355 4.882 4.527 -0.000 0.000 0.292 162 F C 1.488 177.184 175.800 -0.174 0.000 1.121 162 F CA 0.546 58.496 58.000 -0.083 0.000 1.352 162 F CB 0.953 39.954 39.000 0.000 0.000 1.107 162 F HN 0.272 nan 8.300 nan 0.000 0.597 163 G N 0.806 109.467 108.800 -0.232 0.000 2.162 163 G HA2 0.013 3.972 3.960 -0.000 0.000 0.260 163 G HA3 0.013 3.972 3.960 -0.000 0.000 0.260 163 G C 0.085 174.701 174.900 -0.473 0.000 0.976 163 G CA 0.113 44.924 45.100 -0.482 0.000 0.655 163 G HN 0.840 nan 8.290 nan 0.000 0.533 164 A N -2.059 120.600 122.820 -0.269 0.000 2.612 164 A HA 0.985 5.304 4.320 -0.000 0.000 0.293 164 A C -0.987 176.558 177.584 -0.066 0.000 1.075 164 A CA 0.122 52.038 52.037 -0.201 0.000 0.680 164 A CB 2.084 20.914 19.000 -0.283 0.000 1.279 164 A HN 1.828 nan 8.150 nan 0.000 0.411 165 V N 0.971 120.759 119.914 -0.209 0.000 2.932 165 V HA 0.768 4.888 4.120 -0.000 0.000 0.307 165 V C -2.024 173.931 176.094 -0.231 0.000 1.147 165 V CA -0.561 61.727 62.300 -0.019 0.000 0.951 165 V CB 2.025 33.925 31.823 0.128 0.000 1.031 165 V HN 0.857 nan 8.190 nan 0.000 0.426 166 W N 5.839 127.179 121.300 0.066 0.000 2.424 166 W HA 0.431 5.091 4.660 -0.000 0.000 0.318 166 W C -0.476 176.083 176.519 0.067 0.000 1.016 166 W CA -0.512 56.870 57.345 0.062 0.000 1.268 166 W CB 1.287 30.774 29.460 0.045 0.000 1.297 166 W HN 0.740 nan 8.180 nan 0.000 0.428 167 H N 4.215 123.355 119.070 0.115 0.000 2.467 167 H HA 0.500 5.056 4.556 -0.000 0.000 0.326 167 H C -1.222 174.106 175.328 -0.000 0.000 1.094 167 H CA -0.345 55.719 56.048 0.027 0.000 1.253 167 H CB 1.390 31.143 29.762 -0.016 0.000 1.439 167 H HN 0.336 nan 8.280 nan 0.000 0.479 168 L N 5.373 126.320 121.223 -0.460 0.000 2.313 168 L HA 0.258 4.598 4.340 -0.000 0.000 0.283 168 L C 0.208 176.649 176.870 -0.715 0.000 1.013 168 L CA -0.665 53.850 54.840 -0.541 0.000 0.816 168 L CB 1.563 43.361 42.059 -0.436 0.000 1.236 168 L HN 0.623 nan 8.230 nan 0.000 0.419 169 N N 5.053 123.397 118.700 -0.594 0.000 2.469 169 N HA 0.441 5.181 4.740 -0.000 0.000 0.253 169 N C -1.380 174.023 175.510 -0.178 0.000 0.970 169 N CA -0.480 52.371 53.050 -0.330 0.000 0.940 169 N CB 1.092 39.501 38.487 -0.130 0.000 1.128 169 N HN 0.527 nan 8.380 nan 0.000 0.503 170 L N 4.216 125.237 121.223 -0.338 0.000 2.307 170 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 170 L C 0.028 176.644 176.870 -0.424 0.000 1.023 170 L CA -0.640 53.989 54.840 -0.352 0.000 0.810 170 L CB 1.326 43.042 42.059 -0.571 0.000 1.231 170 L HN 0.449 nan 8.230 nan 0.000 0.423 171 H N 0.715 119.745 119.070 -0.066 0.000 2.990 171 H HA 0.585 5.141 4.556 -0.000 0.000 0.343 171 H C -0.894 174.463 175.328 0.048 0.000 1.270 171 H CA -0.630 55.400 56.048 -0.029 0.000 1.118 171 H CB 2.407 32.108 29.762 -0.101 0.000 1.861 171 H HN 0.655 nan 8.280 nan 0.000 0.544 175 N N 1.243 119.938 118.700 -0.009 0.000 2.137 175 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 175 N C 0.968 176.487 175.510 0.015 0.000 1.017 175 N CA 1.867 54.916 53.050 -0.002 0.000 0.859 175 N CB -0.181 38.304 38.487 -0.004 0.000 1.002 175 N HN 0.542 nan 8.380 nan 0.000 0.428 176 N N -0.264 118.447 118.700 0.018 0.000 2.327 176 N HA 0.172 4.912 4.740 -0.000 0.000 0.231 176 N C 0.831 176.357 175.510 0.027 0.000 1.130 176 N CA 0.331 53.401 53.050 0.034 0.000 0.845 176 N CB -0.255 38.249 38.487 0.028 0.000 1.073 176 N HN 0.122 nan 8.380 nan 0.000 0.496 177 A N 0.264 123.080 122.820 -0.006 0.000 1.948 177 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 177 A C 1.522 179.063 177.584 -0.072 0.000 1.177 177 A CA 1.107 53.124 52.037 -0.035 0.000 0.636 177 A CB -0.881 18.101 19.000 -0.031 0.000 0.815 177 A HN 0.335 nan 8.150 nan 0.000 0.449 178 Y N -0.379 119.899 120.300 -0.035 0.000 2.200 178 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 178 Y C 2.577 178.451 175.900 -0.044 0.000 1.137 178 Y CA 1.389 59.454 58.100 -0.058 0.000 1.163 178 Y CB -0.290 38.145 38.460 -0.043 0.000 0.988 178 Y HN 0.361 nan 8.280 nan 0.000 0.518 179 E N 0.463 120.747 120.200 0.141 0.000 2.072 179 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 179 E C 2.229 178.849 176.600 0.034 0.000 0.985 179 E CA 0.918 57.360 56.400 0.069 0.000 0.801 179 E CB -0.020 29.711 29.700 0.052 0.000 0.750 179 E HN 0.446 nan 8.360 nan 0.000 0.452 180 R N -0.168 120.343 120.500 0.019 0.000 2.081 180 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 180 R C 2.071 178.359 176.300 -0.019 0.000 1.131 180 R CA 0.896 56.988 56.100 -0.014 0.000 0.960 180 R CB -0.161 30.121 30.300 -0.030 0.000 0.856 180 R HN 0.084 nan 8.270 nan 0.000 0.436 181 L N 1.133 122.351 121.223 -0.009 0.000 2.599 181 L HA 0.060 4.400 4.340 -0.000 0.000 0.230 181 L C 0.323 177.197 176.870 0.006 0.000 1.141 181 L CA 0.742 55.572 54.840 -0.017 0.000 0.877 181 L CB -0.509 41.515 42.059 -0.059 0.000 1.009 181 L HN 0.052 nan 8.230 nan 0.000 0.447 182 K N 0.539 120.949 120.400 0.017 0.000 3.177 182 K HA -0.208 4.112 4.320 -0.000 0.000 0.266 182 K C -0.115 176.495 176.600 0.017 0.000 0.937 182 K CA 0.514 56.810 56.287 0.015 0.000 0.702 182 K CB -1.487 31.016 32.500 0.005 0.000 1.365 182 K HN 0.327 nan 8.250 nan 0.000 0.466 183 I N 0.883 121.480 120.570 0.045 0.000 2.525 183 I HA 0.046 4.216 4.170 -0.000 0.000 0.301 183 I C 0.774 176.858 176.117 -0.056 0.000 0.992 183 I CA -0.634 60.682 61.300 0.027 0.000 1.162 183 I CB 1.856 39.930 38.000 0.124 0.000 1.332 183 I HN 0.094 nan 8.210 nan 0.000 0.458 184 Q N 3.213 122.942 119.800 -0.118 0.000 2.626 184 Q HA 0.354 4.694 4.340 -0.000 0.000 0.239 184 Q C -0.423 175.419 176.000 -0.264 0.000 1.101 184 Q CA -0.727 54.978 55.803 -0.163 0.000 0.918 184 Q CB 0.908 29.590 28.738 -0.093 0.000 1.151 184 Q HN 0.673 nan 8.270 nan 0.000 0.531 185 S N 2.763 118.158 115.700 -0.509 0.000 2.565 185 S HA 0.433 4.903 4.470 -0.000 0.000 0.274 185 S C -1.027 173.393 174.600 -0.300 0.000 1.309 185 S CA -1.158 56.709 58.200 -0.554 0.000 1.043 185 S CB 0.923 63.400 63.200 -1.204 0.000 0.939 185 S HN 0.748 nan 8.310 nan 0.000 0.504 186 P HA 0.167 nan 4.420 nan 0.000 0.251 186 P C -0.136 177.118 177.300 -0.077 0.000 1.223 186 P CA 0.176 63.212 63.100 -0.106 0.000 0.796 186 P CB 0.310 31.967 31.700 -0.071 0.000 1.068 187 R N 0.694 121.141 120.500 -0.090 0.000 2.532 187 R HA 0.493 4.833 4.340 -0.000 0.000 0.295 187 R C -2.455 173.858 176.300 0.022 0.000 0.968 187 R CA -2.185 53.906 56.100 -0.015 0.000 0.916 187 R CB 0.743 31.059 30.300 0.028 0.000 1.124 187 R HN -0.053 nan 8.270 nan 0.000 0.463 188 P HA -0.065 nan 4.420 nan 0.000 0.267 188 P C -0.688 176.762 177.300 0.250 0.000 1.200 188 P CA -0.440 62.745 63.100 0.142 0.000 0.772 188 P CB 0.423 32.180 31.700 0.095 0.000 0.855 189 L N 2.440 123.863 121.223 0.333 0.000 2.615 189 L HA 0.097 4.437 4.340 -0.000 0.000 0.284 189 L C 0.454 177.393 176.870 0.116 0.000 1.237 189 L CA 0.352 55.302 54.840 0.183 0.000 0.905 189 L CB -0.733 41.330 42.059 0.005 0.000 1.149 189 L HN 0.502 nan 8.230 nan 0.000 0.499 190 A N 4.061 126.944 122.820 0.104 0.000 2.386 190 A HA 0.167 4.487 4.320 -0.000 0.000 0.246 190 A C 0.993 178.632 177.584 0.091 0.000 1.089 190 A CA 0.029 52.137 52.037 0.119 0.000 0.790 190 A CB 0.048 19.134 19.000 0.143 0.000 1.042 190 A HN 0.868 nan 8.150 nan 0.000 0.497 191 D N -0.546 119.939 120.400 0.143 0.000 2.117 191 D HA 0.028 4.668 4.640 -0.000 0.000 0.198 191 D C -0.401 175.793 176.300 -0.178 0.000 0.982 191 D CA 1.658 55.706 54.000 0.079 0.000 0.828 191 D CB -0.082 40.925 40.800 0.346 0.000 0.967 191 D HN 0.419 nan 8.370 nan 0.000 0.464 192 F N 0.008 120.001 119.950 0.072 0.000 2.507 192 F HA 0.333 4.860 4.527 -0.000 0.000 0.328 192 F C -0.263 175.581 175.800 0.072 0.000 1.136 192 F CA -0.940 57.093 58.000 0.056 0.000 0.930 192 F CB 2.045 41.060 39.000 0.024 0.000 1.166 192 F HN -0.431 nan 8.300 nan 0.000 0.436 193 V N 5.261 125.295 119.914 0.201 0.000 2.398 193 V HA 0.407 4.527 4.120 -0.000 0.000 0.286 193 V C -0.189 176.009 176.094 0.173 0.000 1.026 193 V CA -0.727 61.680 62.300 0.178 0.000 0.868 193 V CB 1.583 33.518 31.823 0.186 0.000 0.982 193 V HN 0.517 nan 8.190 nan 0.000 0.443 194 L N 4.778 126.087 121.223 0.144 0.000 2.280 194 L HA 0.706 5.046 4.340 -0.000 0.000 0.287 194 L C 0.663 177.583 176.870 0.083 0.000 1.023 194 L CA -0.267 54.636 54.840 0.106 0.000 0.819 194 L CB 1.505 43.615 42.059 0.086 0.000 1.212 194 L HN 0.758 nan 8.230 nan 0.000 0.420 195 G N 1.260 110.100 108.800 0.066 0.000 2.437 195 G HA2 0.485 4.445 3.960 -0.000 0.000 0.315 195 G HA3 0.485 4.445 3.960 -0.000 0.000 0.315 195 G C -0.386 174.540 174.900 0.043 0.000 1.210 195 G CA -0.256 44.880 45.100 0.060 0.000 0.943 195 G HN 0.758 nan 8.290 nan 0.000 0.471 196 D N 1.352 121.779 120.400 0.045 0.000 2.692 196 D HA 0.026 4.666 4.640 -0.000 0.000 0.290 196 D C 0.737 177.061 176.300 0.040 0.000 1.455 196 D CA -0.743 53.281 54.000 0.040 0.000 0.796 196 D CB -0.029 40.794 40.800 0.039 0.000 1.131 196 D HN 0.323 nan 8.370 nan 0.000 0.467 197 R N 1.428 121.953 120.500 0.042 0.000 3.146 197 R HA -0.157 4.183 4.340 -0.000 0.000 0.250 197 R C -0.818 175.503 176.300 0.035 0.000 0.912 197 R CA 0.960 57.084 56.100 0.039 0.000 0.633 197 R CB -2.396 27.927 30.300 0.038 0.000 1.180 197 R HN 0.334 nan 8.270 nan 0.000 0.464 198 D N -0.744 119.677 120.400 0.036 0.000 2.701 198 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 198 D C 0.991 177.310 176.300 0.031 0.000 1.155 198 D CA 2.333 56.353 54.000 0.033 0.000 0.649 198 D CB -1.301 39.516 40.800 0.028 0.000 1.050 198 D HN 0.924 nan 8.370 nan 0.000 0.425 199 G N -1.194 107.627 108.800 0.034 0.000 2.137 199 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.237 199 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.237 199 G C 0.908 175.827 174.900 0.033 0.000 1.002 199 G CA 1.296 46.416 45.100 0.034 0.000 0.702 199 G HN 0.831 nan 8.290 nan 0.000 0.515 200 T N -3.990 110.582 114.554 0.031 0.000 2.985 200 T HA 0.256 4.606 4.350 -0.000 0.000 0.254 200 T C 2.085 176.800 174.700 0.024 0.000 1.021 200 T CA 1.660 63.776 62.100 0.026 0.000 0.957 200 T CB 0.233 69.115 68.868 0.024 0.000 1.047 200 T HN 0.943 nan 8.240 nan 0.000 0.511 201 T N -1.714 112.857 114.554 0.029 0.000 3.022 201 T HA 0.347 4.697 4.350 -0.000 0.000 0.250 201 T C 0.547 175.263 174.700 0.027 0.000 1.060 201 T CA -0.350 61.766 62.100 0.027 0.000 1.013 201 T CB -0.398 68.492 68.868 0.036 0.000 0.982 201 T HN 0.430 nan 8.240 nan 0.000 0.508 202 C N 3.208 122.532 119.300 0.039 0.000 2.626 202 C HA 0.676 5.136 4.460 -0.000 0.000 0.310 202 C C -0.642 174.393 174.990 0.075 0.000 1.191 202 C CA -1.069 57.985 59.018 0.059 0.000 1.517 202 C CB 1.389 29.175 27.740 0.076 0.000 2.102 202 C HN 0.752 nan 8.230 nan 0.000 0.479 203 E N 6.070 126.334 120.200 0.108 0.000 2.398 203 E HA 0.246 4.595 4.350 -0.000 0.000 0.263 203 E C -1.954 174.731 176.600 0.143 0.000 1.046 203 E CA -0.903 55.576 56.400 0.132 0.000 0.908 203 E CB 0.368 30.178 29.700 0.183 0.000 0.963 203 E HN 0.481 nan 8.360 nan 0.000 0.431 204 P HA -0.108 nan 4.420 nan 0.000 0.223 204 P C 1.025 178.364 177.300 0.066 0.000 1.151 204 P CA 1.304 64.451 63.100 0.077 0.000 0.787 204 P CB 0.130 31.869 31.700 0.066 0.000 0.788 205 G N 0.421 109.293 108.800 0.119 0.000 2.408 205 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 205 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 205 G C 1.421 176.196 174.900 -0.208 0.000 1.156 205 G CA 0.254 45.404 45.100 0.084 0.000 0.793 205 G HN 0.227 nan 8.290 nan 0.000 0.535 206 L N 1.064 122.154 121.223 -0.222 0.000 2.093 206 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 206 L C 2.828 179.559 176.870 -0.233 0.000 1.085 206 L CA 1.315 55.871 54.840 -0.474 0.000 0.755 206 L CB -0.418 41.534 42.059 -0.178 0.000 0.904 206 L HN 0.067 nan 8.230 nan 0.000 0.435 207 V N -0.192 119.671 119.914 -0.084 0.000 2.295 207 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 207 V C 2.280 178.336 176.094 -0.064 0.000 1.049 207 V CA 1.893 64.166 62.300 -0.046 0.000 1.024 207 V CB -0.918 30.908 31.823 0.004 0.000 0.648 207 V HN 0.389 nan 8.190 nan 0.000 0.447 208 D N 0.052 120.414 120.400 -0.063 0.000 2.123 208 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 208 D C 2.062 178.311 176.300 -0.086 0.000 0.992 208 D CA 1.059 55.028 54.000 -0.052 0.000 0.833 208 D CB -0.375 40.407 40.800 -0.030 0.000 0.954 208 D HN 0.275 nan 8.370 nan 0.000 0.455 209 L N 0.633 121.761 121.223 -0.159 0.000 2.027 209 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 209 L C 2.061 178.844 176.870 -0.146 0.000 1.074 209 L CA 1.312 56.045 54.840 -0.178 0.000 0.745 209 L CB -0.628 41.233 42.059 -0.330 0.000 0.898 209 L HN -0.043 nan 8.230 nan 0.000 0.433 210 V N 0.514 120.338 119.914 -0.150 0.000 2.307 210 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 210 V C 2.644 178.663 176.094 -0.125 0.000 1.045 210 V CA 1.966 64.189 62.300 -0.130 0.000 1.024 210 V CB -0.545 31.221 31.823 -0.095 0.000 0.651 210 V HN 0.520 nan 8.190 nan 0.000 0.449 211 E N 0.317 120.468 120.200 -0.083 0.000 2.038 211 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 211 E C 2.461 179.033 176.600 -0.047 0.000 1.000 211 E CA 1.758 58.128 56.400 -0.051 0.000 0.803 211 E CB -0.152 29.538 29.700 -0.018 0.000 0.750 211 E HN 0.453 nan 8.360 nan 0.000 0.448 212 R N 0.237 120.709 120.500 -0.047 0.000 2.080 212 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 212 R C 2.266 178.541 176.300 -0.043 0.000 1.137 212 R CA 1.806 57.885 56.100 -0.036 0.000 0.943 212 R CB -0.075 30.204 30.300 -0.035 0.000 0.846 212 R HN 0.171 nan 8.270 nan 0.000 0.431 213 E N 0.621 120.781 120.200 -0.067 0.000 2.085 213 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 213 E C 2.112 178.675 176.600 -0.063 0.000 0.994 213 E CA 1.202 57.561 56.400 -0.068 0.000 0.801 213 E CB -0.163 29.483 29.700 -0.090 0.000 0.743 213 E HN 0.441 nan 8.360 nan 0.000 0.453 214 L N 0.085 121.243 121.223 -0.108 0.000 2.131 214 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 214 L C 2.651 179.568 176.870 0.079 0.000 1.087 214 L CA 0.720 55.510 54.840 -0.083 0.000 0.767 214 L CB -0.223 41.593 42.059 -0.405 0.000 0.917 214 L HN -0.003 nan 8.230 nan 0.000 0.441 215 R N 0.184 120.701 120.500 0.029 0.000 2.081 215 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 215 R C 2.106 178.417 176.300 0.019 0.000 1.131 215 R CA 1.305 57.431 56.100 0.044 0.000 0.960 215 R CB -0.214 30.102 30.300 0.027 0.000 0.856 215 R HN 0.413 nan 8.270 nan 0.000 0.436 216 E N 0.590 120.793 120.200 0.004 0.000 2.209 216 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 216 E C 1.206 177.797 176.600 -0.015 0.000 0.993 216 E CA 1.033 57.428 56.400 -0.008 0.000 0.819 216 E CB 0.093 29.785 29.700 -0.013 0.000 0.745 216 E HN 0.314 nan 8.360 nan 0.000 0.477 217 K N -0.605 119.799 120.400 0.007 0.000 2.458 217 K HA 0.107 4.427 4.320 -0.000 0.000 0.194 217 K C 0.882 177.361 176.600 -0.203 0.000 1.024 217 K CA 0.468 56.739 56.287 -0.027 0.000 1.108 217 K CB 0.855 33.419 32.500 0.106 0.000 0.846 217 K HN 0.202 nan 8.250 nan 0.000 0.518 218 G N 0.840 109.550 108.800 -0.149 0.000 2.159 218 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.227 218 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.227 218 G C -0.407 174.362 174.900 -0.218 0.000 0.986 218 G CA -0.412 44.568 45.100 -0.201 0.000 0.651 218 G HN 0.222 nan 8.290 nan 0.000 0.523 219 Y N 1.819 122.146 120.300 0.045 0.000 2.320 219 Y HA 0.540 5.090 4.550 -0.000 0.000 0.324 219 Y C 1.427 177.393 175.900 0.110 0.000 1.190 219 Y CA 0.146 58.316 58.100 0.117 0.000 1.215 219 Y CB 1.099 39.685 38.460 0.211 0.000 1.221 219 Y HN 0.235 nan 8.280 nan 0.000 0.486 220 T N -0.215 114.514 114.554 0.292 0.000 2.910 220 T HA 0.653 5.003 4.350 -0.000 0.000 0.293 220 T C -0.617 174.239 174.700 0.259 0.000 1.015 220 T CA -0.703 61.523 62.100 0.210 0.000 1.094 220 T CB 0.920 69.884 68.868 0.160 0.000 0.968 220 T HN 0.364 nan 8.240 nan 0.000 0.521 221 V N 1.225 121.250 119.914 0.186 0.000 2.668 221 V HA 0.750 4.870 4.120 -0.000 0.000 0.304 221 V C -0.094 176.081 176.094 0.135 0.000 1.071 221 V CA -1.057 61.353 62.300 0.183 0.000 0.894 221 V CB 1.415 33.311 31.823 0.123 0.000 1.008 221 V HN 1.366 nan 8.190 nan 0.000 0.425 222 A N 4.925 127.829 122.820 0.139 0.000 2.374 222 A HA 0.893 5.213 4.320 -0.000 0.000 0.317 222 A C -0.410 177.236 177.584 0.103 0.000 1.094 222 A CA -0.859 51.245 52.037 0.111 0.000 0.765 222 A CB 1.479 20.549 19.000 0.116 0.000 1.268 222 A HN 0.790 nan 8.150 nan 0.000 0.438 223 R N 2.039 122.588 120.500 0.081 0.000 2.346 223 R HA 0.360 4.700 4.340 -0.000 0.000 0.311 223 R C -0.545 175.796 176.300 0.069 0.000 0.983 223 R CA -0.655 55.488 56.100 0.073 0.000 0.880 223 R CB 0.621 30.955 30.300 0.056 0.000 1.100 223 R HN 0.831 nan 8.270 nan 0.000 0.453 224 N N 1.731 120.474 118.700 0.072 0.000 2.725 224 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 224 N C -1.078 174.461 175.510 0.049 0.000 1.103 224 N CA 1.479 54.566 53.050 0.062 0.000 0.707 224 N CB -0.684 37.833 38.487 0.050 0.000 1.043 224 N HN 0.695 nan 8.380 nan 0.000 0.553 225 D N -0.967 119.463 120.400 0.050 0.000 2.470 225 D HA 0.259 4.899 4.640 -0.000 0.000 0.233 225 D C -2.245 174.040 176.300 -0.026 0.000 1.372 225 D CA -1.241 52.784 54.000 0.041 0.000 0.994 225 D CB 1.388 42.246 40.800 0.097 0.000 1.377 225 D HN -0.136 nan 8.370 nan 0.000 0.586 226 P HA 0.136 nan 4.420 nan 0.000 0.261 226 P C -0.521 176.540 177.300 -0.398 0.000 1.268 226 P CA 0.038 62.944 63.100 -0.322 0.000 0.833 226 P CB -0.031 31.332 31.700 -0.562 0.000 1.231 227 Y N 0.594 120.875 120.300 -0.032 0.000 2.369 227 Y HA 0.331 4.881 4.550 -0.000 0.000 0.337 227 Y C 1.609 177.500 175.900 -0.014 0.000 0.961 227 Y CA -0.509 57.570 58.100 -0.034 0.000 1.186 227 Y CB 1.519 39.940 38.460 -0.065 0.000 1.139 227 Y HN -0.257 nan 8.280 nan 0.000 0.494 228 K N 2.305 122.777 120.400 0.120 0.000 2.367 228 K HA 0.362 4.682 4.320 -0.000 0.000 0.194 228 K C 0.330 176.972 176.600 0.070 0.000 1.027 228 K CA 0.424 56.758 56.287 0.079 0.000 1.075 228 K CB 0.546 33.079 32.500 0.054 0.000 0.845 228 K HN 0.880 nan 8.250 nan 0.000 0.529 229 G N 1.646 110.491 108.800 0.074 0.000 2.906 229 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 229 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 229 G C -0.294 174.637 174.900 0.052 0.000 1.170 229 G CA -0.552 44.573 45.100 0.042 0.000 0.775 229 G HN 0.074 nan 8.290 nan 0.000 0.630 230 V N 0.622 120.564 119.914 0.047 0.000 3.264 230 V HA 0.531 4.651 4.120 -0.000 0.000 0.304 230 V C 1.843 177.984 176.094 0.079 0.000 1.086 230 V CA 0.714 63.057 62.300 0.071 0.000 1.090 230 V CB 1.338 33.216 31.823 0.091 0.000 1.112 230 V HN 0.979 nan 8.190 nan 0.000 0.472 231 Q N -0.538 119.311 119.800 0.081 0.000 2.197 231 Q HA -0.209 4.131 4.340 -0.000 0.000 0.207 231 Q C 1.812 177.863 176.000 0.085 0.000 0.984 231 Q CA 2.136 57.983 55.803 0.074 0.000 0.869 231 Q CB -0.183 28.596 28.738 0.068 0.000 0.906 231 Q HN 0.813 nan 8.270 nan 0.000 0.426 232 L N 0.509 121.798 121.223 0.111 0.000 2.079 232 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 232 L C 1.937 178.880 176.870 0.123 0.000 1.081 232 L CA 1.458 56.378 54.840 0.133 0.000 0.752 232 L CB -0.447 41.718 42.059 0.177 0.000 0.896 232 L HN 0.212 nan 8.230 nan 0.000 0.433 233 I N 0.173 120.817 120.570 0.122 0.000 2.286 233 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 233 I C 2.634 178.800 176.117 0.081 0.000 1.115 233 I CA 1.472 62.843 61.300 0.117 0.000 1.392 233 I CB -2.079 35.971 38.000 0.083 0.000 1.065 233 I HN 0.379 nan 8.210 nan 0.000 0.418 234 A N -0.087 122.771 122.820 0.064 0.000 2.014 234 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 234 A C 2.235 179.837 177.584 0.031 0.000 1.163 234 A CA 0.916 52.979 52.037 0.043 0.000 0.652 234 A CB -0.421 18.603 19.000 0.041 0.000 0.808 234 A HN 0.496 nan 8.150 nan 0.000 0.449 235 Q N -0.744 119.080 119.800 0.041 0.000 2.187 235 Q HA 0.071 4.411 4.340 -0.000 0.000 0.199 235 Q C 1.800 177.798 176.000 -0.003 0.000 0.957 235 Q CA 1.105 56.923 55.803 0.025 0.000 0.857 235 Q CB -0.092 28.677 28.738 0.051 0.000 0.929 235 Q HN 0.728 nan 8.270 nan 0.000 0.453 236 I N -0.313 120.260 120.570 0.006 0.000 2.494 236 I HA -0.008 4.162 4.170 -0.000 0.000 0.250 236 I C 1.246 177.344 176.117 -0.032 0.000 1.112 236 I CA 0.251 61.530 61.300 -0.035 0.000 1.438 236 I CB -0.014 37.960 38.000 -0.043 0.000 1.111 236 I HN 0.045 nan 8.210 nan 0.000 0.431 237 G N 2.462 111.268 108.800 0.009 0.000 2.519 237 G HA2 0.339 4.299 3.960 -0.000 0.000 0.306 237 G HA3 0.339 4.299 3.960 -0.000 0.000 0.306 237 G C -0.039 174.849 174.900 -0.021 0.000 0.965 237 G CA -0.263 44.836 45.100 -0.002 0.000 1.291 237 G HN 0.290 nan 8.290 nan 0.000 0.450 238 R N 3.398 123.866 120.500 -0.052 0.000 2.651 238 R HA 0.193 4.533 4.340 -0.000 0.000 0.282 238 R C -2.028 174.241 176.300 -0.052 0.000 1.565 238 R CA -1.462 54.608 56.100 -0.049 0.000 1.661 238 R CB 1.928 32.187 30.300 -0.068 0.000 1.189 238 R HN 0.271 nan 8.270 nan 0.000 0.621 239 P HA -0.186 nan 4.420 nan 0.000 0.219 239 P C 1.153 178.440 177.300 -0.022 0.000 1.146 239 P CA 1.046 64.122 63.100 -0.040 0.000 0.808 239 P CB 0.347 32.042 31.700 -0.008 0.000 0.779 240 A N 0.035 122.849 122.820 -0.010 0.000 2.024 240 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 240 A C 1.809 179.396 177.584 0.004 0.000 1.164 240 A CA 1.524 53.561 52.037 0.000 0.000 0.643 240 A CB -0.943 18.058 19.000 0.001 0.000 0.806 240 A HN 0.256 nan 8.150 nan 0.000 0.451 241 E N -1.597 118.599 120.200 -0.007 0.000 2.476 241 E HA 0.209 4.559 4.350 -0.000 0.000 0.196 241 E C -0.110 176.537 176.600 0.079 0.000 1.029 241 E CA -0.339 56.073 56.400 0.020 0.000 0.896 241 E CB 0.212 29.888 29.700 -0.040 0.000 1.012 241 E HN 0.485 nan 8.360 nan 0.000 0.475 242 R N 0.583 121.086 120.500 0.005 0.000 3.776 242 R HA -0.172 4.168 4.340 -0.000 0.000 0.312 242 R C -0.593 175.637 176.300 -0.117 0.000 1.181 242 R CA 0.549 56.609 56.100 -0.067 0.000 0.836 242 R CB -1.614 28.666 30.300 -0.033 0.000 1.324 242 R HN 0.073 nan 8.270 nan 0.000 0.501 243 R N 0.894 121.321 120.500 -0.122 0.000 2.343 243 R HA 0.380 4.720 4.340 -0.000 0.000 0.320 243 R C -0.372 175.820 176.300 -0.180 0.000 0.956 243 R CA -0.763 55.237 56.100 -0.167 0.000 0.836 243 R CB 1.160 31.343 30.300 -0.195 0.000 1.151 243 R HN 0.078 nan 8.270 nan 0.000 0.450 244 N N 0.834 119.402 118.700 -0.220 0.000 2.284 244 N HA 0.311 5.051 4.740 -0.000 0.000 0.300 244 N C -1.300 174.220 175.510 0.017 0.000 1.047 244 N CA -0.467 52.506 53.050 -0.129 0.000 0.821 244 N CB 2.429 40.768 38.487 -0.246 0.000 1.337 244 N HN 0.342 nan 8.380 nan 0.000 0.482 245 S N 1.232 116.965 115.700 0.055 0.000 2.541 245 S HA 0.701 5.171 4.470 -0.000 0.000 0.280 245 S C -1.776 172.843 174.600 0.032 0.000 1.112 245 S CA -0.555 57.700 58.200 0.092 0.000 0.925 245 S CB 1.017 64.334 63.200 0.196 0.000 1.067 245 S HN 0.422 nan 8.310 nan 0.000 0.479 246 L N 3.786 124.984 121.223 -0.042 0.000 2.505 246 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 246 L C -0.754 176.056 176.870 -0.099 0.000 0.954 246 L CA -0.060 54.755 54.840 -0.042 0.000 0.852 246 L CB 2.024 44.068 42.059 -0.026 0.000 1.282 246 L HN 0.792 nan 8.230 nan 0.000 0.403 247 Q N 4.471 124.247 119.800 -0.041 0.000 2.274 247 Q HA 0.641 4.981 4.340 -0.000 0.000 0.256 247 Q C -1.324 174.679 176.000 0.006 0.000 0.927 247 Q CA -0.274 55.510 55.803 -0.032 0.000 0.939 247 Q CB 1.004 29.722 28.738 -0.032 0.000 1.201 247 Q HN 0.698 nan 8.270 nan 0.000 0.426 248 I N 3.921 124.505 120.570 0.023 0.000 2.389 248 I HA 0.324 4.494 4.170 -0.000 0.000 0.288 248 I C -0.412 175.798 176.117 0.154 0.000 0.999 248 I CA -0.682 60.688 61.300 0.117 0.000 1.129 248 I CB 1.585 39.685 38.000 0.166 0.000 1.288 248 I HN 0.490 nan 8.210 nan 0.000 0.444 249 E N 7.365 127.643 120.200 0.130 0.000 2.145 249 E HA 0.509 4.859 4.350 -0.000 0.000 0.270 249 E C -0.731 175.857 176.600 -0.020 0.000 0.906 249 E CA -0.595 55.833 56.400 0.047 0.000 0.761 249 E CB 2.925 32.589 29.700 -0.060 0.000 1.116 249 E HN 0.496 nan 8.360 nan 0.000 0.408 250 I N 2.328 122.859 120.570 -0.065 0.000 2.331 250 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 250 I C 0.836 176.879 176.117 -0.123 0.000 0.998 250 I CA -0.672 60.458 61.300 -0.283 0.000 1.267 250 I CB 1.099 38.976 38.000 -0.204 0.000 1.386 250 I HN 0.177 nan 8.210 nan 0.000 0.476 251 R N 5.424 125.808 120.500 -0.193 0.000 2.421 251 R HA 0.075 4.415 4.340 -0.000 0.000 0.305 251 R C 1.045 177.289 176.300 -0.093 0.000 1.039 251 R CA 0.110 56.155 56.100 -0.091 0.000 1.003 251 R CB 0.443 30.702 30.300 -0.070 0.000 0.959 251 R HN 0.588 nan 8.270 nan 0.000 0.427 252 R N 4.396 124.821 120.500 -0.125 0.000 2.091 252 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 252 R C -0.892 175.164 176.300 -0.408 0.000 1.136 252 R CA 1.462 57.350 56.100 -0.353 0.000 0.959 252 R CB -0.693 29.443 30.300 -0.274 0.000 0.856 252 R HN 0.572 nan 8.270 nan 0.000 0.437 253 P HA -0.130 nan 4.420 nan 0.000 0.223 253 P C 0.715 177.972 177.300 -0.073 0.000 1.144 253 P CA 1.080 64.105 63.100 -0.125 0.000 0.783 253 P CB -0.035 31.632 31.700 -0.056 0.000 0.771 254 L N -2.522 118.674 121.223 -0.045 0.000 2.187 254 L HA -0.102 4.238 4.340 -0.000 0.000 0.213 254 L C 1.293 178.245 176.870 0.137 0.000 1.100 254 L CA 1.066 55.945 54.840 0.065 0.000 0.765 254 L CB -0.681 41.433 42.059 0.093 0.000 0.904 254 L HN 0.163 nan 8.230 nan 0.000 0.437 258 E N 2.358 122.532 120.200 -0.043 0.000 2.150 258 E HA -0.085 4.264 4.350 -0.000 0.000 0.193 258 E C 1.432 178.021 176.600 -0.018 0.000 0.985 258 E CA 1.116 57.493 56.400 -0.039 0.000 0.814 258 E CB 0.166 29.842 29.700 -0.041 0.000 0.752 258 E HN 0.660 nan 8.360 nan 0.000 0.466 259 G N 1.102 109.894 108.800 -0.014 0.000 2.394 259 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.214 259 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.214 259 G C 1.799 176.692 174.900 -0.012 0.000 1.176 259 G CA 1.454 46.547 45.100 -0.012 0.000 0.786 259 G HN 0.373 nan 8.290 nan 0.000 0.533 260 T N -3.285 111.265 114.554 -0.007 0.000 3.051 260 T HA 0.170 4.520 4.350 -0.000 0.000 0.255 260 T C 1.531 176.236 174.700 0.009 0.000 1.085 260 T CA 0.614 62.711 62.100 -0.004 0.000 1.109 260 T CB 0.221 69.088 68.868 -0.001 0.000 0.921 260 T HN 0.262 nan 8.240 nan 0.000 0.488 261 R N 0.234 120.747 120.500 0.023 0.000 3.892 261 R HA -0.093 4.247 4.340 -0.000 0.000 0.441 261 R C -0.803 175.607 176.300 0.184 0.000 1.052 261 R CA 0.794 56.930 56.100 0.060 0.000 1.190 261 R CB -2.122 28.185 30.300 0.012 0.000 1.808 261 R HN 0.528 nan 8.270 nan 0.000 0.538 262 E N 1.961 122.233 120.200 0.121 0.000 2.354 262 E HA 0.156 4.506 4.350 -0.000 0.000 0.269 262 E C 0.448 177.090 176.600 0.070 0.000 1.036 262 E CA -0.320 56.143 56.400 0.106 0.000 0.876 262 E CB 0.614 30.330 29.700 0.026 0.000 1.009 262 E HN 0.090 nan 8.360 nan 0.000 0.416 263 R N 2.218 122.663 120.500 -0.091 0.000 2.640 263 R HA -0.036 4.304 4.340 -0.000 0.000 0.270 263 R C 0.688 176.978 176.300 -0.016 0.000 1.024 263 R CA 0.148 56.157 56.100 -0.151 0.000 1.085 263 R CB 0.066 30.032 30.300 -0.557 0.000 0.963 263 R HN 0.547 nan 8.270 nan 0.000 0.426 264 N N 0.722 119.474 118.700 0.087 0.000 2.725 264 N HA -0.012 4.728 4.740 -0.000 0.000 0.312 264 N C 0.596 176.167 175.510 0.101 0.000 1.295 264 N CA -0.683 52.408 53.050 0.068 0.000 0.914 264 N CB 0.276 38.791 38.487 0.048 0.000 1.177 264 N HN 0.513 nan 8.380 nan 0.000 0.601 265 E N -1.511 118.732 120.200 0.072 0.000 2.333 265 E HA -0.080 4.270 4.350 -0.000 0.000 0.198 265 E C 1.204 177.863 176.600 0.099 0.000 1.007 265 E CA 1.429 57.873 56.400 0.073 0.000 0.845 265 E CB -0.965 28.762 29.700 0.045 0.000 0.766 265 E HN 0.779 nan 8.360 nan 0.000 0.507 266 G N 0.004 108.876 108.800 0.120 0.000 2.777 266 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.211 266 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.211 266 G C 1.160 176.153 174.900 0.156 0.000 1.149 266 G CA -0.011 45.164 45.100 0.125 0.000 0.785 266 G HN 0.263 nan 8.290 nan 0.000 0.536 267 F N 2.475 122.471 119.950 0.076 0.000 2.065 267 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 267 F C 2.766 178.567 175.800 0.002 0.000 1.112 267 F CA 1.897 59.931 58.000 0.057 0.000 1.212 267 F CB -0.093 38.917 39.000 0.018 0.000 0.975 267 F HN 0.212 nan 8.300 nan 0.000 0.476 268 A N -0.358 122.625 122.820 0.272 0.000 1.883 268 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 268 A C 2.157 179.743 177.584 0.004 0.000 1.186 268 A CA 2.500 54.630 52.037 0.155 0.000 0.624 268 A CB -1.519 17.565 19.000 0.141 0.000 0.822 268 A HN 0.491 nan 8.150 nan 0.000 0.444 269 T N -0.039 114.527 114.554 0.021 0.000 2.684 269 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 269 T C 1.846 176.540 174.700 -0.009 0.000 1.036 269 T CA 1.604 63.714 62.100 0.016 0.000 1.148 269 T CB -0.389 68.510 68.868 0.052 0.000 0.863 269 T HN 0.320 nan 8.240 nan 0.000 0.436 270 L N 1.065 122.257 121.223 -0.051 0.000 2.027 270 L HA -0.017 4.322 4.340 -0.000 0.000 0.206 270 L C 2.595 179.281 176.870 -0.307 0.000 1.074 270 L CA 1.807 56.577 54.840 -0.117 0.000 0.745 270 L CB -0.808 41.160 42.059 -0.152 0.000 0.898 270 L HN 0.240 nan 8.230 nan 0.000 0.433 271 Q N -0.697 118.834 119.800 -0.449 0.000 2.135 271 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 271 Q C 2.427 178.267 176.000 -0.266 0.000 0.981 271 Q CA 1.619 57.146 55.803 -0.461 0.000 0.856 271 Q CB -0.258 28.184 28.738 -0.493 0.000 0.902 271 Q HN 0.464 nan 8.270 nan 0.000 0.425 272 R N 0.414 120.814 120.500 -0.165 0.000 2.066 272 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 272 R C 1.216 177.453 176.300 -0.104 0.000 1.131 272 R CA 1.882 57.923 56.100 -0.098 0.000 0.955 272 R CB -0.379 29.893 30.300 -0.047 0.000 0.851 272 R HN 0.323 nan 8.270 nan 0.000 0.432 273 D N 1.094 121.439 120.400 -0.092 0.000 2.149 273 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 273 D C 2.077 178.260 176.300 -0.197 0.000 0.990 273 D CA 1.056 55.008 54.000 -0.079 0.000 0.839 273 D CB -0.202 40.629 40.800 0.051 0.000 0.948 273 D HN 0.280 nan 8.370 nan 0.000 0.460 274 L N 0.506 121.530 121.223 -0.331 0.000 2.141 274 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 274 L C 2.428 179.114 176.870 -0.306 0.000 1.094 274 L CA 0.950 55.484 54.840 -0.509 0.000 0.763 274 L CB -0.526 40.978 42.059 -0.925 0.000 0.908 274 L HN 0.015 nan 8.230 nan 0.000 0.437 275 T N 0.244 114.673 114.554 -0.208 0.000 2.720 275 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 275 T C 1.859 176.516 174.700 -0.072 0.000 1.037 275 T CA 1.155 63.193 62.100 -0.104 0.000 1.144 275 T CB -0.132 68.688 68.868 -0.079 0.000 0.864 275 T HN 0.031 nan 8.240 nan 0.000 0.444 276 L N 0.543 121.717 121.223 -0.082 0.000 2.056 276 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 276 L C 2.267 179.099 176.870 -0.063 0.000 1.078 276 L CA 1.178 55.982 54.840 -0.060 0.000 0.749 276 L CB -1.367 40.660 42.059 -0.053 0.000 0.901 276 L HN 0.223 nan 8.230 nan 0.000 0.433 277 L N -0.977 120.190 121.223 -0.094 0.000 2.046 277 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 277 L C 2.338 179.193 176.870 -0.026 0.000 1.077 277 L CA 1.937 56.727 54.840 -0.084 0.000 0.747 277 L CB -0.895 41.080 42.059 -0.140 0.000 0.896 277 L HN 0.248 nan 8.230 nan 0.000 0.432 278 T N -0.145 114.414 114.554 0.007 0.000 2.746 278 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 278 T C 1.795 176.502 174.700 0.012 0.000 1.039 278 T CA 1.609 63.747 62.100 0.064 0.000 1.142 278 T CB -0.390 68.544 68.868 0.111 0.000 0.866 278 T HN 0.249 nan 8.240 nan 0.000 0.444 279 L N 1.244 122.462 121.223 -0.008 0.000 2.046 279 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 279 L C 2.451 179.306 176.870 -0.025 0.000 1.077 279 L CA 1.664 56.493 54.840 -0.017 0.000 0.747 279 L CB -0.472 41.576 42.059 -0.020 0.000 0.896 279 L HN -0.003 nan 8.230 nan 0.000 0.432 280 R N -0.310 120.172 120.500 -0.029 0.000 2.081 280 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 280 R C 2.288 178.568 176.300 -0.033 0.000 1.131 280 R CA 1.806 57.888 56.100 -0.031 0.000 0.960 280 R CB -0.859 29.415 30.300 -0.043 0.000 0.856 280 R HN 0.437 nan 8.270 nan 0.000 0.436 281 I N 0.680 121.222 120.570 -0.046 0.000 2.226 281 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 281 I C 2.564 178.633 176.117 -0.080 0.000 1.100 281 I CA 1.294 62.551 61.300 -0.072 0.000 1.374 281 I CB -0.527 37.435 38.000 -0.065 0.000 1.057 281 I HN 0.085 nan 8.210 nan 0.000 0.413 282 A N 0.663 123.443 122.820 -0.068 0.000 1.892 282 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 282 A C 2.219 179.738 177.584 -0.108 0.000 1.188 282 A CA 2.078 54.061 52.037 -0.090 0.000 0.631 282 A CB -0.706 18.261 19.000 -0.055 0.000 0.822 282 A HN 0.479 nan 8.150 nan 0.000 0.447 283 E N -1.847 118.311 120.200 -0.069 0.000 2.058 283 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 283 E C 1.923 178.467 176.600 -0.092 0.000 0.997 283 E CA 1.528 57.888 56.400 -0.067 0.000 0.801 283 E CB -0.359 29.321 29.700 -0.034 0.000 0.746 283 E HN 0.785 nan 8.360 nan 0.000 0.450 284 Y N 1.381 121.558 120.300 -0.205 0.000 2.097 284 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 284 Y C 2.235 177.879 175.900 -0.426 0.000 1.152 284 Y CA 1.478 59.419 58.100 -0.265 0.000 1.136 284 Y CB -0.376 37.921 38.460 -0.272 0.000 0.975 284 Y HN -0.177 nan 8.280 nan 0.000 0.498 285 V N 0.806 120.449 119.914 -0.451 0.000 2.287 285 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 285 V C 2.522 178.286 176.094 -0.550 0.000 1.053 285 V CA 2.350 64.140 62.300 -0.851 0.000 1.027 285 V CB -0.778 30.653 31.823 -0.654 0.000 0.646 285 V HN 0.388 nan 8.190 nan 0.000 0.447 286 R N 0.088 120.390 120.500 -0.331 0.000 2.103 286 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 286 R C 2.429 178.621 176.300 -0.180 0.000 1.142 286 R CA 1.902 57.878 56.100 -0.208 0.000 0.960 286 R CB -0.218 30.001 30.300 -0.134 0.000 0.858 286 R HN 0.434 nan 8.270 nan 0.000 0.439 287 R N -1.093 119.265 120.500 -0.235 0.000 2.235 287 R HA -0.003 4.336 4.340 -0.000 0.000 0.213 287 R C 2.005 178.168 176.300 -0.229 0.000 1.059 287 R CA 0.946 56.920 56.100 -0.210 0.000 0.997 287 R CB -0.024 30.144 30.300 -0.221 0.000 0.884 287 R HN 0.370 nan 8.270 nan 0.000 0.462 288 G N 0.034 108.644 108.800 -0.316 0.000 2.777 288 G HA2 0.064 4.024 3.960 -0.000 0.000 0.211 288 G HA3 0.064 4.024 3.960 -0.000 0.000 0.211 288 G C 0.556 175.539 174.900 0.138 0.000 1.149 288 G CA -0.101 44.914 45.100 -0.141 0.000 0.785 288 G HN -0.025 nan 8.290 nan 0.000 0.536 289 V N 0.000 119.961 119.914 0.079 0.000 2.409 289 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 289 V CA 0.000 62.388 62.300 0.147 0.000 1.235 289 V CB 0.000 31.914 31.823 0.152 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556