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 3a6e_1_E DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GFDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.615 176.600 0.025 0.000 0.988 3 K CA 0.000 56.295 56.287 0.014 0.000 0.838 3 K CB 0.000 32.505 32.500 0.009 0.000 1.064 4 S N 0.355 116.083 115.700 0.046 0.000 2.654 4 S HA 0.418 4.888 4.470 -0.000 0.000 0.283 4 S C 1.236 175.840 174.600 0.007 0.000 1.180 4 S CA -0.243 58.002 58.200 0.076 0.000 1.021 4 S CB 1.369 64.671 63.200 0.169 0.000 1.018 4 S HN 0.113 nan 8.310 nan 0.000 0.532 5 V N 1.282 121.128 119.914 -0.113 0.000 3.650 5 V HA 0.485 4.605 4.120 -0.000 0.000 0.271 5 V C -0.080 175.828 176.094 -0.310 0.000 1.281 5 V CA 0.020 62.172 62.300 -0.246 0.000 1.120 5 V CB -1.138 30.460 31.823 -0.375 0.000 0.856 5 V HN 0.631 nan 8.190 nan 0.000 0.443 6 F N 0.252 120.224 119.950 0.036 0.000 2.424 6 F HA 0.469 4.996 4.527 -0.001 0.000 0.356 6 F C 1.526 177.358 175.800 0.053 0.000 1.110 6 F CA -0.161 57.864 58.000 0.042 0.000 1.161 6 F CB 1.563 40.581 39.000 0.031 0.000 1.115 6 F HN -0.203 nan 8.300 nan 0.000 0.507 7 V N 3.484 123.528 119.914 0.218 0.000 2.380 7 V HA -0.299 3.820 4.120 -0.000 0.000 0.251 7 V C 2.364 178.527 176.094 0.115 0.000 1.063 7 V CA 2.398 64.794 62.300 0.160 0.000 1.055 7 V CB -1.121 30.769 31.823 0.111 0.000 0.657 7 V HN 1.079 nan 8.190 nan 0.000 0.455 8 G N -0.517 108.362 108.800 0.131 0.000 2.462 8 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 8 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 8 G C 1.290 176.236 174.900 0.075 0.000 1.121 8 G CA 0.715 45.861 45.100 0.076 0.000 0.758 8 G HN 0.635 nan 8.290 nan 0.000 0.559 9 E N -0.419 119.852 120.200 0.119 0.000 2.465 9 E HA 0.237 4.587 4.350 -0.000 0.000 0.191 9 E C 0.212 176.866 176.600 0.091 0.000 1.053 9 E CA -0.286 56.173 56.400 0.099 0.000 0.869 9 E CB 0.304 30.081 29.700 0.129 0.000 0.977 9 E HN 0.349 nan 8.360 nan 0.000 0.483 10 L N 1.107 122.389 121.223 0.098 0.000 2.344 10 L HA 0.298 4.638 4.340 -0.000 0.000 0.272 10 L C 0.840 177.762 176.870 0.087 0.000 1.035 10 L CA -0.914 53.981 54.840 0.092 0.000 0.807 10 L CB 1.389 43.525 42.059 0.128 0.000 1.237 10 L HN -0.033 nan 8.230 nan 0.000 0.442 11 T N -3.105 111.488 114.554 0.065 0.000 2.849 11 T HA 0.054 4.404 4.350 -0.000 0.000 0.284 11 T C 1.193 175.966 174.700 0.122 0.000 1.004 11 T CA -0.639 61.503 62.100 0.070 0.000 1.021 11 T CB 0.876 69.731 68.868 -0.022 0.000 1.013 11 T HN 0.810 nan 8.240 nan 0.000 0.527 12 W N 0.860 122.175 121.300 0.026 0.000 2.425 12 W HA 0.010 4.670 4.660 -0.000 0.000 0.277 12 W C 0.994 177.561 176.519 0.079 0.000 1.231 12 W CA 0.402 57.773 57.345 0.042 0.000 1.248 12 W CB -0.794 28.664 29.460 -0.003 0.000 1.117 12 W HN 0.478 nan 8.180 nan 0.000 0.568 13 K N 1.491 121.518 120.400 -0.621 0.000 2.057 13 K HA -0.123 4.196 4.320 -0.000 0.000 0.206 13 K C 1.847 178.299 176.600 -0.247 0.000 1.050 13 K CA 1.823 57.704 56.287 -0.677 0.000 0.935 13 K CB -0.639 31.430 32.500 -0.718 0.000 0.715 13 K HN 0.374 nan 8.250 nan 0.000 0.439 14 E N -0.200 119.923 120.200 -0.129 0.000 2.077 14 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 14 E C 2.028 178.634 176.600 0.010 0.000 0.989 14 E CA 1.078 57.448 56.400 -0.049 0.000 0.800 14 E CB -0.330 29.364 29.700 -0.010 0.000 0.746 14 E HN 0.275 nan 8.360 nan 0.000 0.452 15 Y N 2.078 122.359 120.300 -0.031 0.000 2.114 15 Y HA -0.259 4.290 4.550 -0.000 0.000 0.284 15 Y C 2.314 178.211 175.900 -0.005 0.000 1.143 15 Y CA 2.063 60.162 58.100 -0.001 0.000 1.135 15 Y CB -0.147 38.331 38.460 0.031 0.000 0.980 15 Y HN -0.011 nan 8.280 nan 0.000 0.499 16 E N -0.007 120.217 120.200 0.041 0.000 2.070 16 E HA -0.295 4.055 4.350 -0.000 0.000 0.197 16 E C 2.277 178.802 176.600 -0.124 0.000 1.004 16 E CA 1.365 57.750 56.400 -0.026 0.000 0.805 16 E CB -0.394 29.359 29.700 0.089 0.000 0.744 16 E HN 0.585 nan 8.360 nan 0.000 0.451 17 A N 1.286 124.036 122.820 -0.118 0.000 1.902 17 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 17 A C 2.156 179.661 177.584 -0.131 0.000 1.181 17 A CA 1.332 53.301 52.037 -0.112 0.000 0.623 17 A CB -0.437 18.502 19.000 -0.102 0.000 0.818 17 A HN 0.132 nan 8.150 nan 0.000 0.443 18 R N -0.466 119.935 120.500 -0.166 0.000 2.096 18 R HA -0.065 4.274 4.340 -0.000 0.000 0.235 18 R C 2.063 178.229 176.300 -0.222 0.000 1.127 18 R CA 1.434 57.428 56.100 -0.177 0.000 0.968 18 R CB -1.168 29.029 30.300 -0.172 0.000 0.861 18 R HN 0.446 nan 8.270 nan 0.000 0.440 19 V N 1.080 120.798 119.914 -0.328 0.000 2.548 19 V HA -0.113 4.007 4.120 -0.000 0.000 0.249 19 V C 2.400 178.399 176.094 -0.159 0.000 1.055 19 V CA 1.486 63.614 62.300 -0.287 0.000 1.065 19 V CB -0.716 30.883 31.823 -0.374 0.000 0.681 19 V HN 0.267 nan 8.190 nan 0.000 0.462 20 A N 0.180 122.922 122.820 -0.130 0.000 2.125 20 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 20 A C 2.375 179.916 177.584 -0.072 0.000 1.156 20 A CA 1.545 53.535 52.037 -0.078 0.000 0.671 20 A CB -0.515 18.448 19.000 -0.061 0.000 0.794 20 A HN 0.550 nan 8.150 nan 0.000 0.459 21 A N -1.421 121.346 122.820 -0.088 0.000 2.019 21 A HA 0.262 4.582 4.320 -0.000 0.000 0.219 21 A C 2.202 179.746 177.584 -0.068 0.000 1.164 21 A CA 1.728 53.720 52.037 -0.074 0.000 0.644 21 A CB -0.957 17.994 19.000 -0.081 0.000 0.805 21 A HN 1.883 nan 8.150 nan 0.000 0.449 22 G N -0.593 108.159 108.800 -0.081 0.000 2.176 22 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.253 22 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.253 22 G C 0.199 175.046 174.900 -0.088 0.000 0.979 22 G CA 1.054 46.110 45.100 -0.074 0.000 0.641 22 G HN 1.043 nan 8.290 nan 0.000 0.530 23 D N -0.902 119.438 120.400 -0.099 0.000 2.582 23 D HA 0.268 4.907 4.640 -0.000 0.000 0.246 23 D C 0.708 176.922 176.300 -0.143 0.000 1.334 23 D CA 0.123 54.059 54.000 -0.107 0.000 0.805 23 D CB -0.840 39.920 40.800 -0.067 0.000 1.087 23 D HN 0.424 nan 8.370 nan 0.000 0.499 24 C N 1.328 120.530 119.300 -0.164 0.000 2.648 24 C HA 0.456 4.916 4.460 -0.000 0.000 0.415 24 C C 0.312 175.159 174.990 -0.238 0.000 1.366 24 C CA -0.136 58.776 59.018 -0.176 0.000 1.756 24 C CB -0.489 27.142 27.740 -0.182 0.000 2.549 24 C HN 0.188 nan 8.230 nan 0.000 0.597 25 V N 8.430 128.216 119.914 -0.213 0.000 2.394 25 V HA 0.430 4.550 4.120 -0.000 0.000 0.282 25 V C 0.190 176.196 176.094 -0.146 0.000 1.031 25 V CA -0.257 61.879 62.300 -0.273 0.000 0.881 25 V CB 1.379 33.085 31.823 -0.194 0.000 0.982 25 V HN 0.750 nan 8.190 nan 0.000 0.451 26 L N 5.596 126.741 121.223 -0.130 0.000 2.334 26 L HA 0.671 5.011 4.340 -0.000 0.000 0.273 26 L C -0.352 176.530 176.870 0.020 0.000 1.013 26 L CA -0.473 54.361 54.840 -0.010 0.000 0.816 26 L CB 1.889 43.984 42.059 0.060 0.000 1.278 26 L HN 0.488 nan 8.230 nan 0.000 0.431 27 M N 4.199 123.825 119.600 0.044 0.000 2.321 27 M HA 0.422 4.902 4.480 -0.000 0.000 0.315 27 M C -1.375 174.975 176.300 0.083 0.000 1.052 27 M CA -0.641 54.694 55.300 0.058 0.000 0.936 27 M CB 2.665 35.281 32.600 0.027 0.000 1.639 27 M HN 0.265 nan 8.290 nan 0.000 0.433 28 L N 6.033 127.313 121.223 0.095 0.000 2.345 28 L HA 0.638 4.978 4.340 -0.000 0.000 0.274 28 L C -2.703 174.229 176.870 0.103 0.000 0.999 28 L CA -1.586 53.316 54.840 0.104 0.000 0.849 28 L CB 1.398 43.521 42.059 0.107 0.000 1.220 28 L HN 0.301 nan 8.230 nan 0.000 0.422 29 P HA 0.291 nan 4.420 nan 0.000 0.280 29 P C -1.303 176.068 177.300 0.117 0.000 1.244 29 P CA -0.197 62.972 63.100 0.115 0.000 0.784 29 P CB 1.293 33.065 31.700 0.120 0.000 0.913 30 V N 3.361 123.357 119.914 0.135 0.000 2.380 30 V HA 0.607 4.727 4.120 -0.000 0.000 0.286 30 V C 0.714 176.918 176.094 0.184 0.000 1.015 30 V CA -0.171 62.217 62.300 0.146 0.000 0.834 30 V CB 1.167 33.079 31.823 0.149 0.000 1.009 30 V HN 0.763 nan 8.190 nan 0.000 0.428 31 G N 2.922 111.809 108.800 0.146 0.000 3.310 31 G HA2 0.980 4.940 3.960 -0.000 0.000 0.176 31 G HA3 0.980 4.940 3.960 -0.000 0.000 0.176 31 G C -0.391 174.550 174.900 0.068 0.000 1.307 31 G CA -0.115 45.075 45.100 0.150 0.000 0.935 31 G HN 1.343 nan 8.290 nan 0.000 0.628 32 A N -2.048 120.738 122.820 -0.057 0.000 2.522 32 A HA 0.516 4.835 4.320 -0.000 0.000 0.294 32 A C -2.208 175.260 177.584 -0.194 0.000 1.001 32 A CA -0.494 51.420 52.037 -0.205 0.000 0.642 32 A CB 0.932 19.570 19.000 -0.603 0.000 1.326 32 A HN 1.425 nan 8.150 nan 0.000 0.435 33 L N 1.159 122.257 121.223 -0.209 0.000 2.277 33 L HA 0.761 5.101 4.340 -0.000 0.000 0.284 33 L C -0.102 176.736 176.870 -0.052 0.000 1.028 33 L CA 0.354 55.102 54.840 -0.153 0.000 0.835 33 L CB 0.607 42.542 42.059 -0.205 0.000 1.215 33 L HN 0.758 nan 8.230 nan 0.000 0.425 34 E N 2.317 122.538 120.200 0.036 0.000 2.331 34 E HA 0.356 4.705 4.350 -0.000 0.000 0.275 34 E C -1.249 175.450 176.600 0.165 0.000 0.895 34 E CA -0.896 55.551 56.400 0.078 0.000 0.753 34 E CB 1.540 31.285 29.700 0.076 0.000 1.216 34 E HN 0.638 nan 8.360 nan 0.000 0.434 35 Q N 1.911 121.727 119.800 0.026 0.000 2.349 35 Q HA 0.084 4.423 4.340 -0.000 0.000 0.287 35 Q C -0.938 175.011 176.000 -0.085 0.000 1.044 35 Q CA 0.820 56.603 55.803 -0.034 0.000 0.918 35 Q CB 0.429 29.031 28.738 -0.226 0.000 1.242 35 Q HN 0.510 nan 8.270 nan 0.000 0.405 36 H N 1.615 120.604 119.070 -0.135 0.000 2.674 36 H HA 0.502 5.058 4.556 -0.000 0.000 0.235 36 H C 0.159 175.340 175.328 -0.245 0.000 1.330 36 H CA 0.442 56.336 56.048 -0.257 0.000 1.052 36 H CB 0.650 30.260 29.762 -0.253 0.000 1.954 36 H HN 1.107 nan 8.280 nan 0.000 0.566 37 G N -0.409 108.343 108.800 -0.081 0.000 2.660 37 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.215 37 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.215 37 G C 0.322 175.349 174.900 0.212 0.000 1.345 37 G CA -0.098 45.036 45.100 0.057 0.000 0.877 37 G HN 0.630 nan 8.290 nan 0.000 0.549 38 H N 0.130 119.276 119.070 0.126 0.000 2.562 38 H HA 0.044 4.600 4.556 -0.000 0.000 0.267 38 H C 1.984 177.375 175.328 0.105 0.000 0.959 38 H CA 0.816 56.924 56.048 0.100 0.000 1.204 38 H CB 0.207 30.038 29.762 0.115 0.000 1.430 38 H HN 0.659 nan 8.280 nan 0.000 0.545 39 H N -0.575 118.571 119.070 0.126 0.000 2.551 39 H HA 0.251 4.807 4.556 -0.000 0.000 0.271 39 H C 0.286 175.642 175.328 0.047 0.000 0.984 39 H CA -0.123 55.967 56.048 0.070 0.000 1.164 39 H CB 0.359 30.145 29.762 0.039 0.000 1.437 39 H HN 0.226 nan 8.280 nan 0.000 0.550 40 M N 1.548 120.903 119.600 -0.408 0.000 2.531 40 M HA 0.391 4.871 4.480 -0.000 0.000 0.286 40 M C -0.500 175.702 176.300 -0.164 0.000 1.232 40 M CA -0.759 54.348 55.300 -0.321 0.000 0.877 40 M CB 2.443 34.740 32.600 -0.505 0.000 1.726 40 M HN 0.279 nan 8.290 nan 0.000 0.463 41 C N 1.478 120.694 119.300 -0.140 0.000 2.639 41 C HA 0.345 4.805 4.460 -0.000 0.000 0.360 41 C C 1.294 176.209 174.990 -0.124 0.000 1.351 41 C CA -0.484 58.466 59.018 -0.113 0.000 2.408 41 C CB -0.082 27.583 27.740 -0.125 0.000 2.517 41 C HN 1.032 nan 8.230 nan 0.000 0.696 42 M N 1.851 121.404 119.600 -0.078 0.000 2.556 42 M HA 0.031 4.511 4.480 -0.000 0.000 0.245 42 M C 1.251 177.498 176.300 -0.088 0.000 1.128 42 M CA 0.516 55.803 55.300 -0.022 0.000 1.069 42 M CB -0.521 32.084 32.600 0.008 0.000 1.469 42 M HN 0.939 nan 8.290 nan 0.000 0.494 43 N N 0.095 118.699 118.700 -0.160 0.000 2.313 43 N HA 0.016 4.756 4.740 -0.000 0.000 0.207 43 N C 0.891 176.281 175.510 -0.200 0.000 1.141 43 N CA 0.042 52.986 53.050 -0.177 0.000 0.830 43 N CB -0.701 37.672 38.487 -0.190 0.000 1.008 43 N HN 0.022 nan 8.380 nan 0.000 0.481 44 V N 0.809 120.542 119.914 -0.302 0.000 2.278 44 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 44 V C 1.427 177.468 176.094 -0.087 0.000 1.062 44 V CA 2.189 64.303 62.300 -0.310 0.000 1.038 44 V CB -0.484 30.900 31.823 -0.731 0.000 0.646 44 V HN 0.330 nan 8.190 nan 0.000 0.447 45 D N -0.635 119.769 120.400 0.006 0.000 2.351 45 D HA -0.083 4.557 4.640 -0.000 0.000 0.216 45 D C 1.855 178.250 176.300 0.159 0.000 0.968 45 D CA 0.834 54.958 54.000 0.206 0.000 0.899 45 D CB 0.094 41.069 40.800 0.292 0.000 0.907 45 D HN 0.390 nan 8.370 nan 0.000 0.514 46 V N 0.170 120.107 119.914 0.039 0.000 2.581 46 V HA -0.042 4.078 4.120 -0.000 0.000 0.240 46 V C 2.545 178.649 176.094 0.017 0.000 1.054 46 V CA 0.360 62.672 62.300 0.020 0.000 1.076 46 V CB -0.154 31.634 31.823 -0.058 0.000 0.748 46 V HN 0.128 nan 8.190 nan 0.000 0.474 47 L N -0.190 121.006 121.223 -0.045 0.000 2.013 47 L HA -0.235 4.104 4.340 -0.000 0.000 0.212 47 L C 2.472 179.386 176.870 0.074 0.000 1.073 47 L CA 1.776 56.590 54.840 -0.043 0.000 0.753 47 L CB -0.689 41.243 42.059 -0.210 0.000 0.890 47 L HN 0.310 nan 8.230 nan 0.000 0.432 48 L N -0.190 121.068 121.223 0.059 0.000 1.976 48 L HA -0.140 4.199 4.340 -0.000 0.000 0.209 48 L C 0.011 176.794 176.870 -0.145 0.000 1.071 48 L CA 1.456 56.278 54.840 -0.030 0.000 0.746 48 L CB -2.226 39.828 42.059 -0.007 0.000 0.890 48 L HN 0.252 nan 8.230 nan 0.000 0.432 49 P HA -0.128 nan 4.420 nan 0.000 0.218 49 P C 1.455 178.776 177.300 0.033 0.000 1.149 49 P CA 1.486 64.594 63.100 0.012 0.000 0.817 49 P CB -0.094 31.724 31.700 0.197 0.000 0.785 50 T N 0.321 114.920 114.554 0.075 0.000 2.737 50 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 50 T C 2.133 176.915 174.700 0.137 0.000 1.038 50 T CA 1.665 63.846 62.100 0.135 0.000 1.144 50 T CB -0.858 68.097 68.868 0.146 0.000 0.866 50 T HN 0.073 nan 8.240 nan 0.000 0.434 51 A N 1.105 123.990 122.820 0.107 0.000 1.883 51 A HA -0.092 4.227 4.320 -0.000 0.000 0.217 51 A C 2.585 180.170 177.584 0.002 0.000 1.186 51 A CA 1.599 53.684 52.037 0.082 0.000 0.624 51 A CB -1.132 17.907 19.000 0.065 0.000 0.822 51 A HN 0.352 nan 8.150 nan 0.000 0.444 52 V N -0.974 118.903 119.914 -0.062 0.000 2.343 52 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 52 V C 2.662 178.719 176.094 -0.061 0.000 1.051 52 V CA 1.996 64.241 62.300 -0.092 0.000 1.036 52 V CB -1.115 30.610 31.823 -0.164 0.000 0.654 52 V HN 0.720 nan 8.190 nan 0.000 0.451 53 C N -0.355 118.926 119.300 -0.031 0.000 2.429 53 C HA -0.180 4.279 4.460 -0.000 0.000 0.277 53 C C 2.810 177.749 174.990 -0.086 0.000 1.262 53 C CA 1.520 60.516 59.018 -0.037 0.000 1.733 53 C CB -0.895 26.851 27.740 0.010 0.000 2.010 53 C HN 0.600 nan 8.230 nan 0.000 0.483 54 K N 0.607 120.965 120.400 -0.071 0.000 2.009 54 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 54 K C 2.266 178.795 176.600 -0.119 0.000 1.049 54 K CA 1.582 57.774 56.287 -0.157 0.000 0.929 54 K CB -0.203 32.307 32.500 0.017 0.000 0.714 54 K HN 0.451 nan 8.250 nan 0.000 0.440 55 R N 0.029 120.489 120.500 -0.067 0.000 2.096 55 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 55 R C 2.297 178.557 176.300 -0.067 0.000 1.127 55 R CA 1.226 57.289 56.100 -0.061 0.000 0.968 55 R CB -0.192 30.077 30.300 -0.051 0.000 0.861 55 R HN 0.076 nan 8.270 nan 0.000 0.440 56 V N 0.879 120.748 119.914 -0.074 0.000 2.323 56 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 56 V C 2.430 178.482 176.094 -0.070 0.000 1.041 56 V CA 1.894 64.153 62.300 -0.069 0.000 1.025 56 V CB -0.693 31.084 31.823 -0.076 0.000 0.656 56 V HN 0.389 nan 8.190 nan 0.000 0.451 57 A N -0.186 122.578 122.820 -0.093 0.000 1.940 57 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 57 A C 2.137 179.663 177.584 -0.097 0.000 1.176 57 A CA 2.107 54.081 52.037 -0.105 0.000 0.631 57 A CB -0.507 18.393 19.000 -0.167 0.000 0.814 57 A HN 0.663 nan 8.150 nan 0.000 0.446 58 E N -0.664 119.477 120.200 -0.099 0.000 2.106 58 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 58 E C 2.266 178.834 176.600 -0.054 0.000 0.984 58 E CA 1.094 57.448 56.400 -0.077 0.000 0.806 58 E CB -0.152 29.507 29.700 -0.068 0.000 0.750 58 E HN 0.581 nan 8.360 nan 0.000 0.458 59 R N 0.527 120.998 120.500 -0.048 0.000 2.161 59 R HA 0.042 4.382 4.340 -0.000 0.000 0.213 59 R C 2.336 178.619 176.300 -0.029 0.000 1.055 59 R CA 0.963 57.042 56.100 -0.035 0.000 0.996 59 R CB -0.067 30.215 30.300 -0.031 0.000 0.901 59 R HN 0.323 nan 8.270 nan 0.000 0.456 60 I N -4.114 116.437 120.570 -0.032 0.000 4.082 60 I HA 0.426 4.596 4.170 -0.000 0.000 0.337 60 I C 0.557 176.657 176.117 -0.029 0.000 1.352 60 I CA 0.214 61.501 61.300 -0.022 0.000 1.097 60 I CB 0.911 38.906 38.000 -0.009 0.000 1.048 60 I HN 0.137 nan 8.210 nan 0.000 0.393 61 G N 2.117 110.891 108.800 -0.042 0.000 2.182 61 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.248 61 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.248 61 G C 0.203 175.068 174.900 -0.058 0.000 1.042 61 G CA 0.146 45.216 45.100 -0.049 0.000 0.775 61 G HN 0.922 nan 8.290 nan 0.000 0.501 62 A N -0.930 121.852 122.820 -0.063 0.000 2.248 62 A HA 0.955 5.275 4.320 -0.000 0.000 0.316 62 A C 0.178 177.716 177.584 -0.076 0.000 1.101 62 A CA -0.578 51.419 52.037 -0.066 0.000 0.875 62 A CB 1.028 19.996 19.000 -0.053 0.000 1.207 62 A HN 0.865 nan 8.150 nan 0.000 0.504 63 L N 0.024 121.214 121.223 -0.055 0.000 2.354 63 L HA 0.551 4.891 4.340 -0.000 0.000 0.269 63 L C -1.109 175.746 176.870 -0.025 0.000 1.005 63 L CA -0.964 53.853 54.840 -0.038 0.000 0.819 63 L CB 2.148 44.234 42.059 0.044 0.000 1.311 63 L HN 0.398 nan 8.230 nan 0.000 0.423 64 V N 3.157 123.033 119.914 -0.063 0.000 2.384 64 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 64 V C 0.413 176.595 176.094 0.148 0.000 1.020 64 V CA -0.606 61.696 62.300 0.003 0.000 0.850 64 V CB 1.486 33.234 31.823 -0.126 0.000 0.987 64 V HN 0.635 nan 8.190 nan 0.000 0.436 65 M N 5.180 124.866 119.600 0.144 0.000 2.202 65 M HA 0.375 4.855 4.480 -0.000 0.000 0.316 65 M C -2.319 174.078 176.300 0.162 0.000 1.138 65 M CA -2.167 53.221 55.300 0.146 0.000 1.151 65 M CB 0.071 32.744 32.600 0.121 0.000 1.422 65 M HN 0.269 nan 8.290 nan 0.000 0.471 66 P HA 0.088 nan 4.420 nan 0.000 0.265 66 P C -0.028 177.326 177.300 0.090 0.000 1.193 66 P CA 0.119 63.275 63.100 0.094 0.000 0.765 66 P CB 0.313 32.047 31.700 0.057 0.000 0.823 67 G N 3.039 111.886 108.800 0.079 0.000 2.503 67 G HA2 0.333 4.293 3.960 -0.000 0.000 0.257 67 G HA3 0.333 4.293 3.960 -0.000 0.000 0.257 67 G C -0.507 174.430 174.900 0.063 0.000 1.214 67 G CA -0.659 44.487 45.100 0.077 0.000 0.839 67 G HN 0.426 nan 8.290 nan 0.000 0.559 68 L N 2.002 123.271 121.223 0.077 0.000 2.315 68 L HA 0.113 4.453 4.340 -0.000 0.000 0.283 68 L C 1.369 178.268 176.870 0.049 0.000 1.089 68 L CA -0.583 54.308 54.840 0.086 0.000 0.833 68 L CB 1.360 43.484 42.059 0.108 0.000 1.170 68 L HN 0.560 nan 8.230 nan 0.000 0.442 69 Q N 2.624 122.435 119.800 0.019 0.000 2.245 69 Q HA 0.004 4.344 4.340 -0.000 0.000 0.201 69 Q C -0.520 175.257 176.000 -0.371 0.000 0.955 69 Q CA 1.111 56.801 55.803 -0.188 0.000 0.870 69 Q CB 0.053 28.622 28.738 -0.281 0.000 0.945 69 Q HN 0.499 nan 8.270 nan 0.000 0.461 70 Y N -0.574 119.729 120.300 0.005 0.000 2.393 70 Y HA 0.624 5.174 4.550 -0.000 0.000 0.341 70 Y C 0.772 176.679 175.900 0.012 0.000 0.988 70 Y CA -0.758 57.335 58.100 -0.012 0.000 1.078 70 Y CB 1.874 40.325 38.460 -0.014 0.000 1.203 70 Y HN -0.103 nan 8.280 nan 0.000 0.453 71 G N 0.534 109.401 108.800 0.112 0.000 3.175 71 G HA2 0.303 4.263 3.960 -0.000 0.000 0.255 71 G HA3 0.303 4.263 3.960 -0.000 0.000 0.255 71 G C -1.835 173.177 174.900 0.187 0.000 1.352 71 G CA -0.719 44.481 45.100 0.167 0.000 1.037 71 G HN 0.488 nan 8.290 nan 0.000 0.556 72 Y N 0.753 121.159 120.300 0.176 0.000 2.357 72 Y HA 0.350 4.900 4.550 -0.000 0.000 0.340 72 Y C 1.150 177.148 175.900 0.165 0.000 1.260 72 Y CA -0.142 57.980 58.100 0.037 0.000 1.425 72 Y CB 0.536 38.944 38.460 -0.087 0.000 1.326 72 Y HN 0.375 nan 8.280 nan 0.000 0.580 73 K N 2.224 121.985 120.400 -1.066 0.000 2.550 73 K HA -0.004 4.315 4.320 -0.000 0.000 0.280 73 K C 0.092 176.585 176.600 -0.178 0.000 0.987 73 K CA 0.389 56.302 56.287 -0.624 0.000 1.048 73 K CB 0.182 32.190 32.500 -0.819 0.000 0.879 73 K HN 0.576 nan 8.250 nan 0.000 0.491 74 S N 2.860 118.571 115.700 0.018 0.000 2.531 74 S HA 0.008 4.477 4.470 -0.000 0.000 0.279 74 S C -0.418 174.240 174.600 0.097 0.000 1.305 74 S CA -0.691 57.577 58.200 0.115 0.000 1.058 74 S CB 0.410 63.660 63.200 0.083 0.000 0.899 74 S HN 0.292 nan 8.310 nan 0.000 0.493 75 Q N 3.152 123.009 119.800 0.096 0.000 2.256 75 Q HA 0.207 4.547 4.340 -0.000 0.000 0.257 75 Q C 0.992 176.995 176.000 0.004 0.000 0.936 75 Q CA -0.350 55.517 55.803 0.105 0.000 0.903 75 Q CB 1.415 30.240 28.738 0.146 0.000 1.263 75 Q HN 0.934 nan 8.270 nan 0.000 0.440 76 Q N 2.848 122.638 119.800 -0.017 0.000 2.082 76 Q HA -0.233 4.107 4.340 -0.000 0.000 0.211 76 Q C 0.682 176.490 176.000 -0.320 0.000 1.002 76 Q CA 2.070 57.819 55.803 -0.089 0.000 0.868 76 Q CB 0.222 28.875 28.738 -0.142 0.000 0.931 76 Q HN 0.459 nan 8.270 nan 0.000 0.414 77 K N -0.522 119.539 120.400 -0.565 0.000 2.515 77 K HA -0.050 4.269 4.320 -0.000 0.000 0.196 77 K C 1.697 178.103 176.600 -0.322 0.000 1.038 77 K CA 1.103 56.906 56.287 -0.807 0.000 0.967 77 K CB 0.239 32.306 32.500 -0.721 0.000 0.780 77 K HN 0.328 nan 8.250 nan 0.000 0.483 78 S N -2.389 113.192 115.700 -0.198 0.000 2.769 78 S HA 0.102 4.571 4.470 -0.000 0.000 0.258 78 S C 1.562 176.007 174.600 -0.259 0.000 1.080 78 S CA -0.002 58.095 58.200 -0.171 0.000 0.943 78 S CB 0.854 64.006 63.200 -0.080 0.000 0.893 78 S HN 0.204 nan 8.310 nan 0.000 0.490 79 G N -0.200 108.414 108.800 -0.311 0.000 3.342 79 G HA2 0.525 4.485 3.960 -0.000 0.000 0.252 79 G HA3 0.525 4.485 3.960 -0.000 0.000 0.252 79 G C 0.969 175.549 174.900 -0.533 0.000 1.011 79 G CA 0.009 44.677 45.100 -0.720 0.000 0.869 79 G HN 1.342 nan 8.290 nan 0.000 0.514 80 G N -0.795 107.920 108.800 -0.141 0.000 2.308 80 G HA2 0.339 4.299 3.960 -0.000 0.000 0.221 80 G HA3 0.339 4.299 3.960 -0.000 0.000 0.221 80 G C 0.861 175.975 174.900 0.356 0.000 1.032 80 G CA 0.739 45.920 45.100 0.136 0.000 0.623 80 G HN 2.217 nan 8.290 nan 0.000 0.506 81 G N -0.808 108.131 108.800 0.232 0.000 2.528 81 G HA2 0.294 4.253 3.960 -0.000 0.000 0.681 81 G HA3 0.294 4.253 3.960 -0.000 0.000 0.681 81 G C -0.386 174.676 174.900 0.270 0.000 1.340 81 G CA 0.384 45.683 45.100 0.332 0.000 0.855 81 G HN 1.105 nan 8.290 nan 0.000 0.649 82 N N -0.475 118.366 118.700 0.236 0.000 2.413 82 N HA 0.140 4.880 4.740 -0.000 0.000 0.207 82 N C 1.527 177.121 175.510 0.139 0.000 1.206 82 N CA 0.960 54.094 53.050 0.139 0.000 0.832 82 N CB -0.187 38.342 38.487 0.069 0.000 1.037 82 N HN 0.757 nan 8.380 nan 0.000 0.467 83 H N -3.452 115.654 119.070 0.060 0.000 2.575 83 H HA 0.239 4.794 4.556 -0.000 0.000 0.267 83 H C -0.246 175.039 175.328 -0.072 0.000 0.966 83 H CA -0.471 55.553 56.048 -0.041 0.000 1.165 83 H CB -0.126 29.560 29.762 -0.127 0.000 1.433 83 H HN -0.028 nan 8.280 nan 0.000 0.544 84 F N 3.674 123.404 119.950 -0.367 0.000 2.429 84 F HA 0.245 4.771 4.527 -0.001 0.000 0.348 84 F C -1.592 174.163 175.800 -0.076 0.000 1.109 84 F CA -2.593 55.271 58.000 -0.227 0.000 1.232 84 F CB 0.638 39.504 39.000 -0.223 0.000 1.157 84 F HN 0.107 nan 8.300 nan 0.000 0.564 85 P HA 0.269 nan 4.420 nan 0.000 0.276 85 P C 0.532 177.895 177.300 0.106 0.000 1.252 85 P CA 0.406 63.569 63.100 0.105 0.000 0.802 85 P CB 1.296 33.046 31.700 0.083 0.000 1.035 86 G N 0.296 109.140 108.800 0.073 0.000 2.900 86 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.223 86 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.223 86 G C 0.344 175.280 174.900 0.060 0.000 1.293 86 G CA 0.442 45.577 45.100 0.059 0.000 0.792 86 G HN 0.714 nan 8.290 nan 0.000 0.527 87 T N 2.894 117.488 114.554 0.067 0.000 2.831 87 T HA 0.448 4.798 4.350 -0.000 0.000 0.291 87 T C 0.113 174.849 174.700 0.060 0.000 0.981 87 T CA 1.366 63.498 62.100 0.053 0.000 1.174 87 T CB 0.624 69.528 68.868 0.060 0.000 0.929 87 T HN 0.488 nan 8.240 nan 0.000 0.532 88 T N 4.135 118.737 114.554 0.079 0.000 2.864 88 T HA 0.425 4.774 4.350 -0.000 0.000 0.310 88 T C -0.140 174.647 174.700 0.144 0.000 1.040 88 T CA -0.709 61.469 62.100 0.130 0.000 0.977 88 T CB 0.861 69.880 68.868 0.251 0.000 0.976 88 T HN 0.451 nan 8.240 nan 0.000 0.459 89 S N 3.094 118.819 115.700 0.043 0.000 2.537 89 S HA 0.667 5.136 4.470 -0.000 0.000 0.301 89 S C -0.012 174.563 174.600 -0.042 0.000 1.092 89 S CA -0.922 57.273 58.200 -0.008 0.000 1.048 89 S CB 1.060 64.197 63.200 -0.104 0.000 1.053 89 S HN 0.487 nan 8.310 nan 0.000 0.501 90 L N 1.507 122.713 121.223 -0.029 0.000 2.399 90 L HA 0.485 4.825 4.340 -0.000 0.000 0.265 90 L C -0.025 176.808 176.870 -0.060 0.000 1.089 90 L CA -1.031 53.785 54.840 -0.039 0.000 0.802 90 L CB 0.610 42.673 42.059 0.008 0.000 1.180 90 L HN 0.480 nan 8.230 nan 0.000 0.454 91 D N 0.559 120.933 120.400 -0.044 0.000 2.344 91 D HA 0.127 4.767 4.640 -0.000 0.000 0.244 91 D C 0.977 177.257 176.300 -0.034 0.000 1.134 91 D CA 0.294 54.283 54.000 -0.018 0.000 0.930 91 D CB 1.619 42.409 40.800 -0.015 0.000 1.175 91 D HN 0.672 nan 8.370 nan 0.000 0.437 92 G N 0.826 109.563 108.800 -0.106 0.000 2.440 92 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 92 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 92 G C 1.392 176.238 174.900 -0.090 0.000 1.154 92 G CA 1.152 45.942 45.100 -0.516 0.000 0.767 92 G HN 0.533 nan 8.290 nan 0.000 0.552 93 A N 0.200 123.023 122.820 0.005 0.000 1.972 93 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 93 A C 2.532 180.130 177.584 0.024 0.000 1.169 93 A CA 2.411 54.471 52.037 0.039 0.000 0.635 93 A CB -0.806 18.212 19.000 0.030 0.000 0.810 93 A HN 0.315 nan 8.150 nan 0.000 0.446 94 T N 0.031 114.587 114.554 0.003 0.000 2.737 94 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 94 T C 1.838 176.551 174.700 0.022 0.000 1.038 94 T CA 1.469 63.571 62.100 0.004 0.000 1.144 94 T CB -0.352 68.508 68.868 -0.013 0.000 0.866 94 T HN 0.313 nan 8.240 nan 0.000 0.434 95 L N 1.201 122.440 121.223 0.027 0.000 2.027 95 L HA -0.040 4.300 4.340 -0.000 0.000 0.206 95 L C 2.501 179.424 176.870 0.088 0.000 1.074 95 L CA 1.895 56.776 54.840 0.067 0.000 0.745 95 L CB -1.403 40.701 42.059 0.075 0.000 0.898 95 L HN 0.170 nan 8.230 nan 0.000 0.433 96 T N -0.379 114.239 114.554 0.106 0.000 2.684 96 T HA -0.147 4.202 4.350 -0.000 0.000 0.267 96 T C 1.673 176.407 174.700 0.056 0.000 1.036 96 T CA 1.429 63.592 62.100 0.106 0.000 1.148 96 T CB -0.934 68.010 68.868 0.127 0.000 0.863 96 T HN 0.606 nan 8.240 nan 0.000 0.436 97 G N 0.699 109.525 108.800 0.042 0.000 2.432 97 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 97 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 97 G C 1.704 176.615 174.900 0.018 0.000 1.135 97 G CA 1.404 46.518 45.100 0.022 0.000 0.767 97 G HN 0.450 nan 8.290 nan 0.000 0.550 98 T N 0.762 115.334 114.554 0.030 0.000 2.737 98 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 98 T C 2.562 177.280 174.700 0.030 0.000 1.038 98 T CA 1.213 63.332 62.100 0.032 0.000 1.144 98 T CB -0.276 68.621 68.868 0.049 0.000 0.866 98 T HN 0.057 nan 8.240 nan 0.000 0.434 99 V N 1.656 121.595 119.914 0.040 0.000 2.343 99 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 99 V C 2.667 178.759 176.094 -0.003 0.000 1.051 99 V CA 1.914 64.234 62.300 0.034 0.000 1.036 99 V CB -0.708 31.145 31.823 0.050 0.000 0.654 99 V HN 0.513 nan 8.190 nan 0.000 0.451 100 Q N -0.233 119.561 119.800 -0.010 0.000 2.061 100 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 100 Q C 1.943 177.908 176.000 -0.058 0.000 0.984 100 Q CA 2.197 57.974 55.803 -0.043 0.000 0.846 100 Q CB -0.156 28.564 28.738 -0.030 0.000 0.902 100 Q HN 0.623 nan 8.270 nan 0.000 0.421 101 D N 0.427 120.807 120.400 -0.034 0.000 2.117 101 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 101 D C 1.928 178.196 176.300 -0.052 0.000 0.987 101 D CA 1.180 55.157 54.000 -0.038 0.000 0.829 101 D CB -0.200 40.590 40.800 -0.018 0.000 0.961 101 D HN 0.373 nan 8.370 nan 0.000 0.460 102 I N 0.565 121.114 120.570 -0.035 0.000 2.226 102 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 102 I C 2.359 178.434 176.117 -0.070 0.000 1.100 102 I CA 0.692 61.973 61.300 -0.032 0.000 1.374 102 I CB -0.130 37.877 38.000 0.013 0.000 1.057 102 I HN -0.044 nan 8.210 nan 0.000 0.413 103 I N 0.370 120.879 120.570 -0.103 0.000 2.286 103 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 103 I C 2.797 178.727 176.117 -0.311 0.000 1.115 103 I CA 1.220 62.379 61.300 -0.234 0.000 1.392 103 I CB -0.426 37.384 38.000 -0.316 0.000 1.065 103 I HN 0.218 nan 8.210 nan 0.000 0.418 104 R N 0.979 121.349 120.500 -0.216 0.000 2.073 104 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 104 R C 2.153 178.356 176.300 -0.162 0.000 1.134 104 R CA 1.515 57.507 56.100 -0.180 0.000 0.952 104 R CB -0.062 30.169 30.300 -0.114 0.000 0.850 104 R HN 0.306 nan 8.270 nan 0.000 0.433 105 E N 0.720 120.816 120.200 -0.173 0.000 2.072 105 E HA -0.163 4.186 4.350 -0.000 0.000 0.191 105 E C 2.168 178.434 176.600 -0.556 0.000 0.985 105 E CA 0.961 57.199 56.400 -0.270 0.000 0.801 105 E CB -0.150 29.428 29.700 -0.203 0.000 0.750 105 E HN 0.418 nan 8.360 nan 0.000 0.452 106 L N 0.536 121.550 121.223 -0.348 0.000 2.083 106 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 106 L C 2.553 179.459 176.870 0.059 0.000 1.083 106 L CA 1.114 55.853 54.840 -0.169 0.000 0.752 106 L CB -0.519 41.641 42.059 0.168 0.000 0.899 106 L HN 0.065 nan 8.230 nan 0.000 0.433 107 A N 0.036 122.905 122.820 0.082 0.000 1.969 107 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 107 A C 2.427 180.071 177.584 0.101 0.000 1.169 107 A CA 1.607 53.756 52.037 0.187 0.000 0.635 107 A CB -0.551 18.454 19.000 0.008 0.000 0.810 107 A HN 0.368 nan 8.150 nan 0.000 0.445 108 R N -0.812 119.690 120.500 0.003 0.000 2.096 108 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 108 R C 1.809 178.221 176.300 0.187 0.000 1.127 108 R CA 1.738 57.872 56.100 0.058 0.000 0.968 108 R CB -0.484 29.829 30.300 0.021 0.000 0.861 108 R HN 0.790 nan 8.270 nan 0.000 0.440 109 H N -1.777 117.379 119.070 0.143 0.000 2.491 109 H HA 0.027 4.583 4.556 -0.000 0.000 0.290 109 H C 1.112 176.517 175.328 0.129 0.000 1.050 109 H CA 0.356 56.513 56.048 0.182 0.000 1.309 109 H CB 0.336 30.284 29.762 0.310 0.000 1.392 109 H HN 0.615 nan 8.280 nan 0.000 0.554 110 G N 0.027 108.963 108.800 0.227 0.000 2.184 110 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.206 110 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.206 110 G C 0.344 175.293 174.900 0.081 0.000 0.995 110 G CA -0.074 45.103 45.100 0.129 0.000 0.651 110 G HN 0.618 nan 8.290 nan 0.000 0.511 111 A N -0.099 122.795 122.820 0.125 0.000 2.386 111 A HA 0.768 5.088 4.320 -0.000 0.000 0.248 111 A C 1.208 178.700 177.584 -0.153 0.000 1.082 111 A CA 0.344 52.382 52.037 0.001 0.000 0.789 111 A CB 0.372 19.430 19.000 0.096 0.000 1.025 111 A HN 0.317 nan 8.150 nan 0.000 0.490 112 R N 0.237 120.457 120.500 -0.467 0.000 2.519 112 R HA 0.143 4.483 4.340 -0.000 0.000 0.375 112 R C -0.679 175.001 176.300 -1.033 0.000 0.926 112 R CA 0.154 55.755 56.100 -0.831 0.000 1.166 112 R CB 0.513 30.608 30.300 -0.342 0.000 1.626 112 R HN 0.785 nan 8.270 nan 0.000 0.529 113 R N 0.835 120.784 120.500 -0.918 0.000 2.500 113 R HA 0.442 4.782 4.340 -0.000 0.000 0.299 113 R C -1.345 174.553 176.300 -0.671 0.000 1.038 113 R CA -0.732 54.757 56.100 -1.019 0.000 0.903 113 R CB 2.078 31.486 30.300 -1.487 0.000 1.177 113 R HN -0.166 nan 8.270 nan 0.000 0.455 114 L N 2.713 123.772 121.223 -0.273 0.000 2.386 114 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 114 L C -1.376 175.626 176.870 0.220 0.000 0.993 114 L CA -0.765 54.100 54.840 0.042 0.000 0.819 114 L CB 2.447 44.660 42.059 0.256 0.000 1.294 114 L HN 0.347 nan 8.230 nan 0.000 0.414 115 V N 6.065 126.086 119.914 0.178 0.000 2.378 115 V HA 0.439 4.559 4.120 -0.000 0.000 0.288 115 V C -0.340 175.829 176.094 0.126 0.000 1.016 115 V CA -0.444 61.967 62.300 0.186 0.000 0.840 115 V CB 1.463 33.387 31.823 0.168 0.000 0.994 115 V HN 0.587 nan 8.190 nan 0.000 0.431 116 L N 5.486 126.779 121.223 0.116 0.000 2.257 116 L HA 0.534 4.874 4.340 -0.000 0.000 0.290 116 L C 0.018 176.930 176.870 0.070 0.000 1.044 116 L CA 0.210 55.108 54.840 0.095 0.000 0.810 116 L CB 1.220 43.334 42.059 0.093 0.000 1.193 116 L HN 0.650 nan 8.230 nan 0.000 0.425 117 M N 4.454 124.097 119.600 0.073 0.000 2.047 117 M HA 0.321 4.801 4.480 -0.000 0.000 0.342 117 M C -0.483 175.870 176.300 0.088 0.000 1.058 117 M CA -0.526 54.811 55.300 0.061 0.000 0.991 117 M CB 0.544 33.184 32.600 0.066 0.000 1.474 117 M HN 0.511 nan 8.290 nan 0.000 0.419 118 N N 2.691 121.415 118.700 0.038 0.000 2.529 118 N HA 0.428 5.168 4.740 -0.000 0.000 0.278 118 N C 0.497 176.083 175.510 0.127 0.000 1.146 118 N CA 0.349 53.445 53.050 0.076 0.000 0.980 118 N CB 1.389 39.886 38.487 0.017 0.000 1.124 118 N HN 0.756 nan 8.380 nan 0.000 0.458 119 G N 0.656 109.657 108.800 0.335 0.000 3.342 119 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.252 119 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.252 119 G C -0.649 174.679 174.900 0.714 0.000 1.011 119 G CA -0.029 45.425 45.100 0.589 0.000 0.869 119 G HN 0.691 nan 8.290 nan 0.000 0.514 120 H N -0.555 118.799 119.070 0.474 0.000 2.860 120 H HA 0.368 4.924 4.556 -0.000 0.000 0.312 120 H C 0.644 176.247 175.328 0.459 0.000 0.995 120 H CA -1.321 54.978 56.048 0.418 0.000 1.311 120 H CB 0.640 30.575 29.762 0.288 0.000 1.478 120 H HN -0.011 nan 8.280 nan 0.000 0.508 121 Y N 3.782 124.172 120.300 0.150 0.000 2.096 121 Y HA -0.315 4.235 4.550 -0.000 0.000 0.278 121 Y C 1.519 177.403 175.900 -0.026 0.000 1.192 121 Y CA 2.557 60.733 58.100 0.126 0.000 1.143 121 Y CB 0.135 38.581 38.460 -0.024 0.000 0.963 121 Y HN 0.727 nan 8.280 nan 0.000 0.505 122 E N -0.073 119.928 120.200 -0.332 0.000 2.333 122 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 122 E C 1.729 178.401 176.600 0.120 0.000 1.007 122 E CA 1.008 57.332 56.400 -0.128 0.000 0.845 122 E CB -0.242 29.460 29.700 0.003 0.000 0.766 122 E HN 0.501 nan 8.360 nan 0.000 0.507 123 N N -0.214 118.562 118.700 0.126 0.000 2.270 123 N HA -0.063 4.676 4.740 -0.000 0.000 0.181 123 N C 1.490 177.097 175.510 0.161 0.000 1.016 123 N CA 0.816 54.033 53.050 0.279 0.000 0.870 123 N CB -0.274 38.388 38.487 0.291 0.000 0.979 123 N HN 0.001 nan 8.380 nan 0.000 0.431 124 S N 1.296 116.993 115.700 -0.005 0.000 2.426 124 S HA -0.227 4.243 4.470 -0.000 0.000 0.259 124 S C 1.832 176.349 174.600 -0.138 0.000 1.096 124 S CA 1.552 59.697 58.200 -0.092 0.000 1.219 124 S CB -0.259 62.815 63.200 -0.210 0.000 1.124 124 S HN 0.302 nan 8.310 nan 0.000 0.436 125 M N -0.252 119.177 119.600 -0.286 0.000 2.296 125 M HA 0.082 4.562 4.480 -0.000 0.000 0.265 125 M C 1.756 177.743 176.300 -0.522 0.000 1.064 125 M CA 1.165 56.197 55.300 -0.447 0.000 1.109 125 M CB -1.443 30.781 32.600 -0.627 0.000 1.396 125 M HN 0.302 nan 8.290 nan 0.000 0.430 126 F N -0.229 119.636 119.950 -0.142 0.000 2.367 126 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 126 F C 2.233 178.003 175.800 -0.051 0.000 1.094 126 F CA 0.529 58.462 58.000 -0.112 0.000 1.409 126 F CB -0.651 38.269 39.000 -0.133 0.000 1.064 126 F HN 0.019 nan 8.300 nan 0.000 0.528 127 I N -0.849 119.777 120.570 0.093 0.000 2.286 127 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 127 I C 2.268 178.392 176.117 0.012 0.000 1.104 127 I CA 0.664 62.005 61.300 0.067 0.000 1.397 127 I CB -0.446 37.593 38.000 0.065 0.000 1.072 127 I HN -0.088 nan 8.210 nan 0.000 0.417 128 V N 0.969 120.859 119.914 -0.039 0.000 2.332 128 V HA -0.300 3.819 4.120 -0.000 0.000 0.248 128 V C 2.541 178.601 176.094 -0.057 0.000 1.055 128 V CA 2.262 64.528 62.300 -0.056 0.000 1.038 128 V CB -0.559 31.206 31.823 -0.097 0.000 0.651 128 V HN 0.437 nan 8.190 nan 0.000 0.450 129 E N 0.733 120.888 120.200 -0.076 0.000 2.106 129 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 129 E C 2.191 178.777 176.600 -0.024 0.000 0.984 129 E CA 1.543 57.909 56.400 -0.058 0.000 0.806 129 E CB -0.776 28.885 29.700 -0.065 0.000 0.750 129 E HN 0.467 nan 8.360 nan 0.000 0.458 130 G N 0.802 109.603 108.800 0.002 0.000 2.440 130 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 130 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 130 G C 1.697 176.582 174.900 -0.025 0.000 1.154 130 G CA 1.060 46.163 45.100 0.004 0.000 0.767 130 G HN 0.333 nan 8.290 nan 0.000 0.552 131 I N 0.660 121.217 120.570 -0.020 0.000 2.179 131 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 131 I C 2.445 178.530 176.117 -0.053 0.000 1.088 131 I CA 1.632 62.914 61.300 -0.031 0.000 1.357 131 I CB -0.244 37.757 38.000 0.001 0.000 1.051 131 I HN 0.162 nan 8.210 nan 0.000 0.409 132 D N 0.953 121.325 120.400 -0.047 0.000 2.117 132 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 132 D C 2.263 178.516 176.300 -0.078 0.000 0.987 132 D CA 1.281 55.247 54.000 -0.058 0.000 0.829 132 D CB -0.015 40.754 40.800 -0.052 0.000 0.961 132 D HN 0.211 nan 8.370 nan 0.000 0.460 133 L N -0.066 121.117 121.223 -0.067 0.000 2.083 133 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 133 L C 2.566 179.374 176.870 -0.104 0.000 1.083 133 L CA 1.040 55.838 54.840 -0.070 0.000 0.752 133 L CB -0.526 41.510 42.059 -0.039 0.000 0.899 133 L HN 0.096 nan 8.230 nan 0.000 0.433 134 A N 0.258 123.010 122.820 -0.114 0.000 1.873 134 A HA -0.122 4.197 4.320 -0.000 0.000 0.215 134 A C 2.238 179.702 177.584 -0.201 0.000 1.186 134 A CA 1.201 53.142 52.037 -0.161 0.000 0.616 134 A CB -0.617 18.268 19.000 -0.192 0.000 0.823 134 A HN 0.337 nan 8.150 nan 0.000 0.442 135 L N -0.893 120.223 121.223 -0.178 0.000 2.083 135 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 135 L C 2.783 179.528 176.870 -0.207 0.000 1.083 135 L CA 1.647 56.389 54.840 -0.162 0.000 0.752 135 L CB -0.532 41.473 42.059 -0.090 0.000 0.899 135 L HN 0.498 nan 8.230 nan 0.000 0.433 136 R N 0.700 121.053 120.500 -0.245 0.000 2.081 136 R HA -0.239 4.101 4.340 -0.000 0.000 0.235 136 R C 2.167 178.051 176.300 -0.695 0.000 1.131 136 R CA 1.991 57.838 56.100 -0.422 0.000 0.960 136 R CB -0.145 29.960 30.300 -0.324 0.000 0.856 136 R HN 0.388 nan 8.270 nan 0.000 0.436 137 E N 0.397 120.354 120.200 -0.405 0.000 2.072 137 E HA -0.163 4.186 4.350 -0.000 0.000 0.191 137 E C 2.156 178.650 176.600 -0.177 0.000 0.985 137 E CA 1.137 57.385 56.400 -0.254 0.000 0.801 137 E CB -0.045 29.597 29.700 -0.097 0.000 0.750 137 E HN 0.394 nan 8.360 nan 0.000 0.452 138 L N 0.324 121.442 121.223 -0.175 0.000 2.079 138 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 138 L C 2.849 179.677 176.870 -0.070 0.000 1.081 138 L CA 1.331 56.110 54.840 -0.103 0.000 0.752 138 L CB -0.476 41.513 42.059 -0.118 0.000 0.896 138 L HN 0.151 nan 8.230 nan 0.000 0.433 139 R N -0.485 119.927 120.500 -0.147 0.000 2.091 139 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 139 R C 2.356 178.673 176.300 0.029 0.000 1.136 139 R CA 1.700 57.743 56.100 -0.096 0.000 0.959 139 R CB -0.247 29.940 30.300 -0.187 0.000 0.856 139 R HN 0.208 nan 8.270 nan 0.000 0.437 140 Y N -0.379 119.918 120.300 -0.004 0.000 2.352 140 Y HA 0.029 4.579 4.550 -0.001 0.000 0.292 140 Y C 2.116 178.015 175.900 -0.001 0.000 1.136 140 Y CA 0.560 58.658 58.100 -0.003 0.000 1.227 140 Y CB -0.583 37.872 38.460 -0.008 0.000 0.991 140 Y HN 0.213 nan 8.280 nan 0.000 0.545 141 A N -0.779 122.124 122.820 0.138 0.000 2.251 141 A HA 0.427 4.746 4.320 -0.000 0.000 0.209 141 A C 1.977 179.600 177.584 0.064 0.000 1.187 141 A CA 0.805 52.892 52.037 0.082 0.000 0.823 141 A CB -0.817 18.213 19.000 0.050 0.000 0.846 141 A HN 0.553 nan 8.150 nan 0.000 0.486 142 G N -0.901 107.939 108.800 0.067 0.000 2.132 142 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.228 142 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.228 142 G C -0.093 174.836 174.900 0.048 0.000 1.000 142 G CA 0.178 45.311 45.100 0.055 0.000 0.693 142 G HN 0.459 nan 8.290 nan 0.000 0.515 143 I N 0.314 120.910 120.570 0.043 0.000 2.389 143 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 143 I C 0.794 176.943 176.117 0.054 0.000 0.999 143 I CA -0.582 60.752 61.300 0.056 0.000 1.129 143 I CB 1.705 39.746 38.000 0.068 0.000 1.288 143 I HN 0.115 nan 8.210 nan 0.000 0.444 144 Q N 3.550 123.388 119.800 0.064 0.000 2.103 144 Q HA 0.055 4.395 4.340 -0.000 0.000 0.219 144 Q C -0.111 175.939 176.000 0.084 0.000 0.784 144 Q CA -0.016 55.824 55.803 0.062 0.000 1.014 144 Q CB 0.973 29.735 28.738 0.041 0.000 1.183 144 Q HN 0.735 nan 8.270 nan 0.000 0.469 145 D N -0.349 120.109 120.400 0.098 0.000 2.368 145 D HA 0.006 4.645 4.640 -0.000 0.000 0.218 145 D C -0.159 176.199 176.300 0.098 0.000 1.112 145 D CA -0.409 53.640 54.000 0.082 0.000 0.834 145 D CB -0.256 40.573 40.800 0.047 0.000 0.953 145 D HN -0.030 nan 8.370 nan 0.000 0.505 146 F N 2.030 121.995 119.950 0.025 0.000 2.424 146 F HA 0.342 4.869 4.527 -0.000 0.000 0.356 146 F C 0.239 176.076 175.800 0.062 0.000 1.110 146 F CA -0.728 57.289 58.000 0.028 0.000 1.161 146 F CB 0.932 39.938 39.000 0.009 0.000 1.115 146 F HN -0.282 nan 8.300 nan 0.000 0.507 147 K N 5.515 125.953 120.400 0.063 0.000 2.270 147 K HA 0.710 5.030 4.320 -0.000 0.000 0.255 147 K C -1.961 174.838 176.600 0.332 0.000 0.936 147 K CA -0.696 55.737 56.287 0.245 0.000 0.809 147 K CB 1.676 34.354 32.500 0.297 0.000 1.131 147 K HN 0.490 nan 8.250 nan 0.000 0.427 148 V N 3.692 123.802 119.914 0.327 0.000 2.604 148 V HA 0.441 4.561 4.120 -0.000 0.000 0.305 148 V C -0.792 175.420 176.094 0.196 0.000 1.043 148 V CA -0.955 61.534 62.300 0.314 0.000 0.888 148 V CB 1.877 33.861 31.823 0.268 0.000 0.995 148 V HN 0.538 nan 8.190 nan 0.000 0.429 149 V N 4.792 124.825 119.914 0.197 0.000 2.409 149 V HA 0.523 4.642 4.120 -0.000 0.000 0.291 149 V C -0.357 175.793 176.094 0.093 0.000 1.020 149 V CA -0.521 61.826 62.300 0.079 0.000 0.848 149 V CB 1.935 33.764 31.823 0.009 0.000 0.990 149 V HN 0.623 nan 8.190 nan 0.000 0.430 150 V N 6.747 126.696 119.914 0.059 0.000 2.513 150 V HA 0.750 4.869 4.120 -0.000 0.000 0.299 150 V C -0.485 175.629 176.094 0.033 0.000 1.035 150 V CA -0.513 61.814 62.300 0.046 0.000 0.889 150 V CB 1.548 33.389 31.823 0.029 0.000 0.988 150 V HN 0.815 nan 8.190 nan 0.000 0.440 151 L N 2.231 123.464 121.223 0.016 0.000 2.622 151 L HA 0.805 5.144 4.340 -0.000 0.000 0.258 151 L C -0.629 176.162 176.870 -0.131 0.000 0.996 151 L CA -0.524 54.319 54.840 0.005 0.000 0.858 151 L CB 2.117 44.267 42.059 0.151 0.000 1.449 151 L HN 0.307 nan 8.230 nan 0.000 0.411 152 S N 0.558 116.061 115.700 -0.327 0.000 2.498 152 S HA 0.336 4.805 4.470 -0.000 0.000 0.324 152 S C 0.474 174.585 174.600 -0.816 0.000 1.071 152 S CA -0.374 57.291 58.200 -0.891 0.000 1.113 152 S CB 0.498 62.757 63.200 -1.568 0.000 0.976 152 S HN 0.833 nan 8.310 nan 0.000 0.462 153 Y N 2.239 122.271 120.300 -0.447 0.000 2.173 153 Y HA -0.298 4.252 4.550 -0.000 0.000 0.282 153 Y C 1.648 177.572 175.900 0.039 0.000 1.192 153 Y CA 1.881 59.894 58.100 -0.146 0.000 1.176 153 Y CB -1.059 37.384 38.460 -0.027 0.000 0.969 153 Y HN 0.830 nan 8.280 nan 0.000 0.519 154 W N 1.139 122.132 121.300 -0.513 0.000 2.421 154 W HA 0.015 4.674 4.660 -0.001 0.000 0.270 154 W C 1.083 177.422 176.519 -0.299 0.000 1.233 154 W CA 0.692 57.739 57.345 -0.498 0.000 1.226 154 W CB -0.869 27.791 29.460 -1.332 0.000 1.121 154 W HN -0.012 nan 8.180 nan 0.000 0.579 155 D N 0.645 120.936 120.400 -0.182 0.000 2.310 155 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 155 D C 0.970 177.301 176.300 0.052 0.000 0.965 155 D CA 0.958 54.963 54.000 0.008 0.000 0.879 155 D CB -0.489 40.242 40.800 -0.116 0.000 0.921 155 D HN 0.243 nan 8.370 nan 0.000 0.510 156 F N 0.256 120.246 119.950 0.067 0.000 2.773 156 F HA 0.049 4.575 4.527 -0.000 0.000 0.304 156 F C 1.016 176.923 175.800 0.178 0.000 1.129 156 F CA 0.052 58.119 58.000 0.112 0.000 1.378 156 F CB 0.326 39.385 39.000 0.097 0.000 1.095 156 F HN -0.296 nan 8.300 nan 0.000 0.565 157 V N 0.868 121.011 119.914 0.381 0.000 2.180 157 V HA 0.135 4.255 4.120 -0.000 0.000 0.265 157 V C 0.694 176.971 176.094 0.306 0.000 1.214 157 V CA -0.209 62.326 62.300 0.391 0.000 1.130 157 V CB 0.133 32.329 31.823 0.622 0.000 1.266 157 V HN 0.244 nan 8.190 nan 0.000 0.473 158 K N 0.741 121.248 120.400 0.178 0.000 2.161 158 K HA 0.111 4.430 4.320 -0.000 0.000 0.205 158 K C 0.687 177.323 176.600 0.059 0.000 1.035 158 K CA -0.057 56.294 56.287 0.105 0.000 0.970 158 K CB 0.085 32.616 32.500 0.053 0.000 0.866 158 K HN 0.511 nan 8.250 nan 0.000 0.461 159 D N 2.642 123.079 120.400 0.060 0.000 3.061 159 D HA -0.083 4.557 4.640 -0.000 0.000 0.226 159 D C -1.874 174.443 176.300 0.029 0.000 1.168 159 D CA -0.643 53.383 54.000 0.043 0.000 0.822 159 D CB 0.792 41.623 40.800 0.053 0.000 1.152 159 D HN -0.069 nan 8.370 nan 0.000 0.555 160 P HA -0.212 nan 4.420 nan 0.000 0.216 160 P C 1.020 178.332 177.300 0.019 0.000 1.150 160 P CA 1.924 65.030 63.100 0.011 0.000 0.843 160 P CB 0.063 31.772 31.700 0.016 0.000 0.787 161 A N -0.628 122.207 122.820 0.025 0.000 1.883 161 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 161 A C 2.325 179.928 177.584 0.031 0.000 1.186 161 A CA 2.209 54.262 52.037 0.027 0.000 0.624 161 A CB -1.759 17.256 19.000 0.025 0.000 0.822 161 A HN 0.048 nan 8.150 nan 0.000 0.444 162 V N 0.658 120.595 119.914 0.037 0.000 2.343 162 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 162 V C 2.424 178.549 176.094 0.051 0.000 1.051 162 V CA 1.704 64.031 62.300 0.046 0.000 1.036 162 V CB -0.749 31.115 31.823 0.068 0.000 0.654 162 V HN 0.520 nan 8.190 nan 0.000 0.451 163 I N 0.268 120.857 120.570 0.032 0.000 2.264 163 I HA -0.251 3.918 4.170 -0.000 0.000 0.248 163 I C 2.564 178.742 176.117 0.102 0.000 1.111 163 I CA 1.777 63.087 61.300 0.016 0.000 1.382 163 I CB -1.239 36.673 38.000 -0.146 0.000 1.060 163 I HN 0.426 nan 8.210 nan 0.000 0.418 164 Q N 1.617 121.456 119.800 0.066 0.000 2.002 164 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 164 Q C 2.214 178.253 176.000 0.065 0.000 0.988 164 Q CA 2.031 57.877 55.803 0.073 0.000 0.843 164 Q CB -0.411 28.354 28.738 0.046 0.000 0.908 164 Q HN 0.519 nan 8.270 nan 0.000 0.420 165 Q N -0.453 119.369 119.800 0.038 0.000 2.096 165 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 165 Q C 2.245 178.233 176.000 -0.020 0.000 0.982 165 Q CA 1.732 57.541 55.803 0.009 0.000 0.850 165 Q CB -0.203 28.536 28.738 0.002 0.000 0.901 165 Q HN 0.417 nan 8.270 nan 0.000 0.422 166 L N -1.088 120.126 121.223 -0.014 0.000 2.027 166 L HA -0.114 4.225 4.340 -0.000 0.000 0.206 166 L C 0.292 176.961 176.870 -0.334 0.000 1.074 166 L CA 0.805 55.549 54.840 -0.160 0.000 0.745 166 L CB -0.005 42.015 42.059 -0.066 0.000 0.898 166 L HN 0.193 nan 8.230 nan 0.000 0.433 167 Y N -0.259 120.064 120.300 0.039 0.000 2.686 167 Y HA 0.254 4.804 4.550 -0.000 0.000 0.331 167 Y C -1.591 174.345 175.900 0.060 0.000 0.996 167 Y CA -2.505 55.645 58.100 0.084 0.000 1.293 167 Y CB 0.261 38.831 38.460 0.182 0.000 1.092 167 Y HN -0.086 nan 8.280 nan 0.000 0.524 168 P HA -0.126 nan 4.420 nan 0.000 0.215 168 P C 0.448 177.804 177.300 0.093 0.000 1.157 168 P CA 1.322 64.472 63.100 0.083 0.000 0.859 168 P CB 0.614 32.337 31.700 0.038 0.000 0.786 169 E N 0.043 120.303 120.200 0.100 0.000 2.438 169 E HA 0.342 4.691 4.350 -0.000 0.000 0.192 169 E C 0.762 177.424 176.600 0.103 0.000 1.110 169 E CA 0.367 56.817 56.400 0.084 0.000 0.893 169 E CB -0.996 28.744 29.700 0.067 0.000 0.990 169 E HN 0.363 nan 8.360 nan 0.000 0.490 170 G N 0.476 109.363 108.800 0.145 0.000 2.785 170 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.686 170 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.686 170 G C -0.829 174.186 174.900 0.191 0.000 1.155 170 G CA -0.845 44.337 45.100 0.138 0.000 0.760 170 G HN 0.125 nan 8.290 nan 0.000 0.624 171 F N 1.915 121.816 119.950 -0.082 0.000 2.371 171 F HA 0.752 5.279 4.527 -0.000 0.000 0.329 171 F C 1.047 176.675 175.800 -0.287 0.000 1.107 171 F CA -1.501 56.292 58.000 -0.345 0.000 1.137 171 F CB 1.121 39.839 39.000 -0.469 0.000 1.214 171 F HN 0.377 nan 8.300 nan 0.000 0.536 172 L N 4.688 125.251 121.223 -1.100 0.000 3.288 172 L HA 0.384 4.724 4.340 -0.000 0.000 0.293 172 L C 0.403 176.600 176.870 -1.122 0.000 1.294 172 L CA -0.105 54.243 54.840 -0.820 0.000 1.006 172 L CB -0.278 41.533 42.059 -0.414 0.000 1.407 172 L HN 0.973 nan 8.230 nan 0.000 0.592 173 G N -0.469 107.077 108.800 -2.090 0.000 2.819 173 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.682 173 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.682 173 G C -0.212 174.098 174.900 -0.984 0.000 1.481 173 G CA -0.464 43.814 45.100 -1.370 0.000 0.904 173 G HN 0.084 nan 8.290 nan 0.000 0.563 174 F N 0.405 120.201 119.950 -0.255 0.000 2.811 174 F HA 0.142 4.668 4.527 -0.001 0.000 0.301 174 F C 2.308 177.916 175.800 -0.320 0.000 1.151 174 F CA 0.630 58.491 58.000 -0.233 0.000 1.412 174 F CB 0.010 38.831 39.000 -0.298 0.000 1.113 174 F HN 0.488 nan 8.300 nan 0.000 0.579 175 D N 1.028 121.332 120.400 -0.161 0.000 2.158 175 D HA -0.169 4.470 4.640 -0.000 0.000 0.197 175 D C 1.761 178.000 176.300 -0.103 0.000 0.995 175 D CA 1.550 55.451 54.000 -0.166 0.000 0.846 175 D CB -0.113 40.607 40.800 -0.133 0.000 0.941 175 D HN 0.397 nan 8.370 nan 0.000 0.456 176 I N -1.620 118.909 120.570 -0.069 0.000 3.914 176 I HA 0.166 4.335 4.170 -0.000 0.000 0.333 176 I C 0.237 176.393 176.117 0.065 0.000 1.449 176 I CA -0.251 61.063 61.300 0.023 0.000 1.135 176 I CB 0.103 38.118 38.000 0.025 0.000 1.073 176 I HN -0.371 nan 8.210 nan 0.000 0.401 177 E N 2.300 122.522 120.200 0.036 0.000 2.261 177 E HA 0.086 4.436 4.350 -0.000 0.000 0.308 177 E C -0.728 175.913 176.600 0.069 0.000 1.400 177 E CA 0.006 56.466 56.400 0.101 0.000 1.542 177 E CB -0.557 29.232 29.700 0.148 0.000 1.369 177 E HN 0.495 nan 8.360 nan 0.000 0.493 178 H N -0.656 118.423 119.070 0.014 0.000 2.762 178 H HA 0.388 4.944 4.556 -0.000 0.000 0.310 178 H C 0.944 176.315 175.328 0.072 0.000 1.004 178 H CA 0.299 56.342 56.048 -0.007 0.000 1.267 178 H CB 0.623 30.339 29.762 -0.077 0.000 1.437 178 H HN 0.385 nan 8.280 nan 0.000 0.498 179 G N 3.170 111.868 108.800 -0.170 0.000 2.153 179 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 179 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 179 G C 0.666 175.667 174.900 0.168 0.000 0.994 179 G CA 0.450 45.537 45.100 -0.022 0.000 0.698 179 G HN 1.030 nan 8.290 nan 0.000 0.521 180 G N -1.201 107.698 108.800 0.166 0.000 2.630 180 G HA2 0.534 4.494 3.960 -0.000 0.000 0.223 180 G HA3 0.534 4.494 3.960 -0.000 0.000 0.223 180 G C 1.326 176.347 174.900 0.201 0.000 1.434 180 G CA 0.524 45.726 45.100 0.171 0.000 1.057 180 G HN 0.663 nan 8.290 nan 0.000 0.570 181 V N -0.431 119.602 119.914 0.198 0.000 2.287 181 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 181 V C 2.328 178.539 176.094 0.196 0.000 1.053 181 V CA 2.102 64.480 62.300 0.130 0.000 1.027 181 V CB -0.838 30.995 31.823 0.016 0.000 0.646 181 V HN 0.510 nan 8.190 nan 0.000 0.447 182 F N 1.015 121.104 119.950 0.230 0.000 2.046 182 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 182 F C 2.518 178.449 175.800 0.218 0.000 1.123 182 F CA 2.393 60.556 58.000 0.272 0.000 1.199 182 F CB -0.292 38.953 39.000 0.408 0.000 0.972 182 F HN 0.169 nan 8.300 nan 0.000 0.474 183 E N -0.961 119.566 120.200 0.545 0.000 2.072 183 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 183 E C 2.103 178.833 176.600 0.216 0.000 0.985 183 E CA 1.719 58.358 56.400 0.399 0.000 0.801 183 E CB -0.298 29.613 29.700 0.352 0.000 0.750 183 E HN 0.377 nan 8.360 nan 0.000 0.452 184 T N 0.512 115.188 114.554 0.205 0.000 2.759 184 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 184 T C 2.078 176.832 174.700 0.090 0.000 1.042 184 T CA 1.266 63.467 62.100 0.169 0.000 1.140 184 T CB -0.142 68.867 68.868 0.235 0.000 0.864 184 T HN 0.031 nan 8.240 nan 0.000 0.455 185 S N 1.164 116.892 115.700 0.046 0.000 2.368 185 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 185 S C 2.009 176.588 174.600 -0.035 0.000 1.029 185 S CA 0.761 58.946 58.200 -0.024 0.000 0.988 185 S CB -0.390 62.756 63.200 -0.091 0.000 0.838 185 S HN 0.361 nan 8.310 nan 0.000 0.462 186 L N 0.746 121.952 121.223 -0.028 0.000 2.093 186 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 186 L C 2.539 179.418 176.870 0.014 0.000 1.085 186 L CA 0.845 55.671 54.840 -0.024 0.000 0.755 186 L CB -0.404 41.664 42.059 0.015 0.000 0.904 186 L HN 0.324 nan 8.230 nan 0.000 0.435 187 M N -0.615 119.021 119.600 0.060 0.000 2.175 187 M HA -0.167 4.312 4.480 -0.000 0.000 0.264 187 M C 2.341 178.675 176.300 0.057 0.000 1.063 187 M CA 1.659 57.015 55.300 0.093 0.000 1.119 187 M CB -0.848 31.803 32.600 0.086 0.000 1.377 187 M HN 0.253 nan 8.290 nan 0.000 0.415 188 L N -0.460 120.782 121.223 0.032 0.000 2.131 188 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 188 L C 2.516 179.373 176.870 -0.021 0.000 1.092 188 L CA 1.055 55.903 54.840 0.013 0.000 0.759 188 L CB -0.705 41.358 42.059 0.008 0.000 0.903 188 L HN 0.257 nan 8.230 nan 0.000 0.435 189 A N -0.815 121.980 122.820 -0.042 0.000 2.030 189 A HA 0.077 4.397 4.320 -0.000 0.000 0.215 189 A C 2.082 179.589 177.584 -0.128 0.000 1.164 189 A CA 0.695 52.688 52.037 -0.074 0.000 0.697 189 A CB -0.045 18.911 19.000 -0.074 0.000 0.827 189 A HN 0.345 nan 8.150 nan 0.000 0.457 190 L N -3.252 117.875 121.223 -0.161 0.000 2.362 190 L HA 0.188 4.528 4.340 -0.000 0.000 0.204 190 L C 0.131 176.609 176.870 -0.654 0.000 1.060 190 L CA 0.538 55.136 54.840 -0.402 0.000 0.827 190 L CB 0.254 42.093 42.059 -0.366 0.000 1.027 190 L HN 0.380 nan 8.230 nan 0.000 0.474 191 Y N -0.292 119.993 120.300 -0.025 0.000 2.477 191 Y HA 0.256 4.806 4.550 -0.000 0.000 0.340 191 Y C -1.746 174.141 175.900 -0.021 0.000 0.987 191 Y CA -2.048 56.036 58.100 -0.026 0.000 1.127 191 Y CB -0.005 38.434 38.460 -0.035 0.000 1.139 191 Y HN -0.064 nan 8.280 nan 0.000 0.637 192 P HA -0.183 nan 4.420 nan 0.000 0.218 192 P C 0.391 177.724 177.300 0.055 0.000 1.146 192 P CA 1.588 64.716 63.100 0.047 0.000 0.813 192 P CB 0.550 32.258 31.700 0.013 0.000 0.778 193 D N -0.383 120.057 120.400 0.066 0.000 2.310 193 D HA -0.034 4.606 4.640 -0.000 0.000 0.212 193 D C 1.471 177.797 176.300 0.044 0.000 0.965 193 D CA 0.770 54.801 54.000 0.051 0.000 0.879 193 D CB -0.463 40.370 40.800 0.054 0.000 0.921 193 D HN 0.268 nan 8.370 nan 0.000 0.510 194 L N 0.103 121.360 121.223 0.056 0.000 2.741 194 L HA 0.250 4.590 4.340 -0.000 0.000 0.237 194 L C -0.483 176.390 176.870 0.005 0.000 1.178 194 L CA -0.186 54.661 54.840 0.013 0.000 0.973 194 L CB 0.546 42.594 42.059 -0.019 0.000 1.255 194 L HN -0.201 nan 8.230 nan 0.000 0.498 195 V N -1.152 118.782 119.914 0.033 0.000 2.841 195 V HA 0.419 4.539 4.120 -0.000 0.000 0.310 195 V C -1.101 175.034 176.094 0.069 0.000 1.090 195 V CA -0.665 61.665 62.300 0.050 0.000 0.930 195 V CB 2.931 34.799 31.823 0.076 0.000 1.014 195 V HN -0.049 nan 8.190 nan 0.000 0.425 196 D N 2.877 123.341 120.400 0.106 0.000 2.364 196 D HA 0.285 4.925 4.640 -0.000 0.000 0.251 196 D C 0.434 176.808 176.300 0.123 0.000 1.282 196 D CA -0.384 53.673 54.000 0.095 0.000 0.927 196 D CB 1.636 42.484 40.800 0.079 0.000 1.267 196 D HN 0.265 nan 8.370 nan 0.000 0.531 197 L N 1.776 123.049 121.223 0.083 0.000 2.263 197 L HA -0.122 4.217 4.340 -0.000 0.000 0.216 197 L C 1.815 178.690 176.870 0.007 0.000 1.111 197 L CA 1.314 56.169 54.840 0.026 0.000 0.773 197 L CB -0.287 41.770 42.059 -0.004 0.000 0.906 197 L HN 0.379 nan 8.230 nan 0.000 0.439 198 D N -0.429 119.989 120.400 0.030 0.000 2.351 198 D HA -0.134 4.506 4.640 -0.000 0.000 0.216 198 D C 1.954 178.279 176.300 0.042 0.000 0.968 198 D CA 0.744 54.759 54.000 0.025 0.000 0.899 198 D CB 0.052 40.869 40.800 0.029 0.000 0.907 198 D HN 0.437 nan 8.370 nan 0.000 0.514 199 R N -0.029 120.515 120.500 0.074 0.000 2.334 199 R HA 0.134 4.474 4.340 -0.000 0.000 0.212 199 R C 0.420 176.772 176.300 0.087 0.000 0.897 199 R CA -0.127 56.045 56.100 0.119 0.000 1.056 199 R CB 0.883 31.293 30.300 0.183 0.000 1.046 199 R HN -0.079 nan 8.270 nan 0.000 0.513 200 V N 2.699 122.595 119.914 -0.030 0.000 2.475 200 V HA -0.046 4.074 4.120 -0.000 0.000 0.292 200 V C 0.444 176.452 176.094 -0.143 0.000 1.003 200 V CA 0.376 62.545 62.300 -0.218 0.000 1.120 200 V CB 0.921 32.526 31.823 -0.365 0.000 0.937 200 V HN -0.036 nan 8.190 nan 0.000 0.476 201 V N 4.966 124.792 119.914 -0.145 0.000 2.387 201 V HA 0.073 4.193 4.120 -0.000 0.000 0.260 201 V C 0.687 176.676 176.094 -0.176 0.000 1.054 201 V CA -0.271 61.971 62.300 -0.097 0.000 0.967 201 V CB 0.895 32.682 31.823 -0.059 0.000 1.036 201 V HN 0.949 nan 8.190 nan 0.000 0.481 202 D N 4.570 124.887 120.400 -0.138 0.000 2.541 202 D HA 0.092 4.732 4.640 -0.000 0.000 0.231 202 D C 0.366 176.601 176.300 -0.108 0.000 1.163 202 D CA -0.124 53.776 54.000 -0.166 0.000 1.077 202 D CB -0.215 40.526 40.800 -0.097 0.000 1.110 202 D HN 0.808 nan 8.370 nan 0.000 0.499 203 H N -0.003 119.042 119.070 -0.042 0.000 2.525 203 H HA 0.688 5.244 4.556 -0.000 0.000 0.340 203 H C -2.585 172.725 175.328 -0.031 0.000 1.168 203 H CA -2.672 53.356 56.048 -0.033 0.000 1.247 203 H CB -0.237 29.506 29.762 -0.033 0.000 1.568 203 H HN -0.007 nan 8.280 nan 0.000 0.536 204 P HA 0.146 nan 4.420 nan 0.000 0.269 204 P C -2.534 174.884 177.300 0.196 0.000 1.215 204 P CA -1.045 62.128 63.100 0.121 0.000 0.780 204 P CB -0.106 31.620 31.700 0.043 0.000 0.898 205 P HA 0.057 nan 4.420 nan 0.000 0.264 205 P C -0.530 176.759 177.300 -0.018 0.000 1.193 205 P CA 0.371 63.510 63.100 0.065 0.000 0.763 205 P CB 0.216 31.918 31.700 0.004 0.000 0.810 206 A N 3.328 126.126 122.820 -0.037 0.000 2.462 206 A HA 0.495 4.815 4.320 -0.000 0.000 0.243 206 A C 0.494 177.858 177.584 -0.367 0.000 1.076 206 A CA 0.372 52.258 52.037 -0.251 0.000 0.773 206 A CB -0.342 18.546 19.000 -0.186 0.000 1.010 206 A HN 0.592 nan 8.150 nan 0.000 0.493 207 T N -0.586 113.587 114.554 -0.635 0.000 2.900 207 T HA 0.774 5.124 4.350 -0.000 0.000 0.295 207 T C -0.745 173.468 174.700 -0.812 0.000 1.044 207 T CA -0.515 61.289 62.100 -0.494 0.000 0.995 207 T CB 0.957 69.672 68.868 -0.254 0.000 1.072 207 T HN 0.388 nan 8.240 nan 0.000 0.473 208 F N 1.151 121.032 119.950 -0.115 0.000 2.613 208 F HA 0.696 5.223 4.527 -0.000 0.000 0.314 208 F C -1.974 173.699 175.800 -0.212 0.000 1.075 208 F CA -2.040 55.860 58.000 -0.167 0.000 0.945 208 F CB 1.123 40.020 39.000 -0.171 0.000 1.310 208 F HN 0.521 nan 8.300 nan 0.000 0.467 209 P HA 0.170 nan 4.420 nan 0.000 0.274 209 P C -2.416 174.711 177.300 -0.287 0.000 1.260 209 P CA -1.160 61.762 63.100 -0.298 0.000 0.793 209 P CB 0.197 31.512 31.700 -0.642 0.000 1.048 210 P HA 0.063 nan 4.420 nan 0.000 0.254 210 P C -0.876 176.487 177.300 0.105 0.000 1.631 210 P CA 0.355 63.459 63.100 0.007 0.000 0.861 210 P CB -0.889 30.862 31.700 0.085 0.000 1.663 211 Y N -3.182 117.128 120.300 0.017 0.000 2.713 211 Y HA 0.662 5.212 4.550 0.000 0.000 0.335 211 Y C -1.466 174.411 175.900 -0.039 0.000 1.222 211 Y CA -1.654 56.446 58.100 0.000 0.000 1.061 211 Y CB 0.149 38.612 38.460 0.005 0.000 1.314 211 Y HN -0.322 nan 8.280 nan 0.000 0.453 212 D N 0.445 120.945 120.400 0.166 0.000 2.269 212 D HA 0.721 5.361 4.640 -0.000 0.000 0.244 212 D C -1.311 174.951 176.300 -0.064 0.000 0.992 212 D CA -0.488 53.472 54.000 -0.066 0.000 0.894 212 D CB 2.484 43.203 40.800 -0.135 0.000 1.248 212 D HN 0.554 nan 8.370 nan 0.000 0.468 213 V N 1.839 121.544 119.914 -0.347 0.000 2.656 213 V HA 0.592 4.712 4.120 -0.000 0.000 0.307 213 V C -1.157 174.583 176.094 -0.591 0.000 1.051 213 V CA -0.695 61.449 62.300 -0.260 0.000 0.893 213 V CB 1.230 33.017 31.823 -0.060 0.000 0.999 213 V HN 0.422 nan 8.190 nan 0.000 0.426 214 F N 2.542 122.518 119.950 0.044 0.000 2.569 214 F HA 0.669 5.196 4.527 -0.001 0.000 0.312 214 F C -1.965 173.845 175.800 0.016 0.000 1.109 214 F CA -2.040 55.975 58.000 0.026 0.000 0.919 214 F CB 1.140 40.161 39.000 0.035 0.000 1.211 214 F HN 0.350 nan 8.300 nan 0.000 0.446 215 P HA 0.120 nan 4.420 nan 0.000 0.266 215 P C -0.581 176.757 177.300 0.064 0.000 1.195 215 P CA -0.349 62.846 63.100 0.159 0.000 0.768 215 P CB 0.615 32.358 31.700 0.072 0.000 0.838 216 V N 2.331 122.286 119.914 0.067 0.000 2.720 216 V HA -0.053 4.066 4.120 -0.000 0.000 0.307 216 V C 0.096 176.074 176.094 -0.193 0.000 1.071 216 V CA 0.271 62.512 62.300 -0.097 0.000 1.199 216 V CB 0.308 32.112 31.823 -0.031 0.000 0.900 216 V HN 0.560 nan 8.190 nan 0.000 0.494 217 D N 7.654 127.933 120.400 -0.202 0.000 2.359 217 D HA 0.413 5.053 4.640 -0.000 0.000 0.230 217 D C -1.703 174.436 176.300 -0.269 0.000 1.118 217 D CA -2.240 51.646 54.000 -0.190 0.000 0.844 217 D CB 1.950 42.691 40.800 -0.098 0.000 1.059 217 D HN 0.341 nan 8.370 nan 0.000 0.493 218 P HA -0.116 nan 4.420 nan 0.000 0.216 218 P C 0.958 178.196 177.300 -0.103 0.000 1.150 218 P CA 1.212 64.076 63.100 -0.394 0.000 0.837 218 P CB 0.222 31.732 31.700 -0.317 0.000 0.786 219 A N -0.119 122.652 122.820 -0.081 0.000 2.125 219 A HA -0.170 4.149 4.320 -0.000 0.000 0.219 219 A C 1.942 179.519 177.584 -0.012 0.000 1.156 219 A CA 1.153 53.170 52.037 -0.033 0.000 0.671 219 A CB -0.889 18.090 19.000 -0.035 0.000 0.794 219 A HN 0.181 nan 8.150 nan 0.000 0.459 220 R N -0.639 119.866 120.500 0.008 0.000 2.310 220 R HA 0.090 4.430 4.340 -0.000 0.000 0.202 220 R C -0.441 175.955 176.300 0.160 0.000 0.933 220 R CA 0.368 56.504 56.100 0.060 0.000 1.054 220 R CB 0.032 30.395 30.300 0.105 0.000 0.985 220 R HN 0.273 nan 8.270 nan 0.000 0.489 221 T N 2.213 116.864 114.554 0.160 0.000 2.807 221 T HA 0.306 4.656 4.350 -0.000 0.000 0.279 221 T C -2.571 172.208 174.700 0.133 0.000 0.993 221 T CA -1.712 60.534 62.100 0.244 0.000 0.970 221 T CB 2.288 71.405 68.868 0.415 0.000 0.950 221 T HN -0.185 nan 8.240 nan 0.000 0.441 222 P HA 0.121 nan 4.420 nan 0.000 0.262 222 P C 0.678 178.007 177.300 0.047 0.000 1.182 222 P CA -0.029 62.989 63.100 -0.138 0.000 0.761 222 P CB 0.372 31.751 31.700 -0.536 0.000 0.795 223 A N 6.685 129.539 122.820 0.056 0.000 1.929 223 A HA -0.214 4.105 4.320 -0.000 0.000 0.221 223 A C -0.294 177.449 177.584 0.263 0.000 1.211 223 A CA 2.106 54.242 52.037 0.165 0.000 0.657 223 A CB -2.534 16.540 19.000 0.124 0.000 0.827 223 A HN 0.514 nan 8.150 nan 0.000 0.462 224 P HA 0.027 nan 4.420 nan 0.000 0.218 224 P C 1.172 178.519 177.300 0.078 0.000 1.148 224 P CA 2.071 65.141 63.100 -0.050 0.000 0.822 224 P CB -0.137 31.433 31.700 -0.215 0.000 0.784 225 G N -2.690 106.163 108.800 0.087 0.000 2.253 225 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.209 225 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.209 225 G C 0.403 175.287 174.900 -0.027 0.000 0.997 225 G CA 0.147 45.123 45.100 -0.207 0.000 0.640 225 G HN 0.537 nan 8.290 nan 0.000 0.496 226 T N -0.213 114.394 114.554 0.089 0.000 2.904 226 T HA 0.677 5.026 4.350 -0.000 0.000 0.290 226 T C 1.366 176.234 174.700 0.280 0.000 1.018 226 T CA -0.222 61.993 62.100 0.191 0.000 1.075 226 T CB 1.792 70.803 68.868 0.238 0.000 0.986 226 T HN 0.269 nan 8.240 nan 0.000 0.523 227 L N 1.135 122.524 121.223 0.277 0.000 2.640 227 L HA 0.274 4.614 4.340 -0.000 0.000 0.230 227 L C 0.801 177.856 176.870 0.307 0.000 1.123 227 L CA -0.212 54.783 54.840 0.258 0.000 0.900 227 L CB -0.094 42.105 42.059 0.234 0.000 1.146 227 L HN 0.992 nan 8.230 nan 0.000 0.484 228 S N -2.492 113.400 115.700 0.319 0.000 2.556 228 S HA 0.219 4.689 4.470 -0.000 0.000 0.280 228 S C -0.631 173.898 174.600 -0.118 0.000 1.141 228 S CA -0.725 57.558 58.200 0.139 0.000 0.883 228 S CB 1.583 64.849 63.200 0.110 0.000 1.103 228 S HN -0.048 nan 8.310 nan 0.000 0.453 229 S N 0.897 116.402 115.700 -0.325 0.000 2.562 229 S HA 0.528 4.998 4.470 -0.000 0.000 0.281 229 S C 0.960 175.458 174.600 -0.169 0.000 1.333 229 S CA 0.074 58.063 58.200 -0.351 0.000 1.052 229 S CB 0.434 63.438 63.200 -0.327 0.000 0.884 229 S HN 1.701 nan 8.310 nan 0.000 0.506 230 A N 4.364 127.052 122.820 -0.219 0.000 2.535 230 A HA 0.292 4.612 4.320 -0.000 0.000 0.273 230 A C 1.666 179.150 177.584 -0.165 0.000 1.267 230 A CA -0.197 51.750 52.037 -0.150 0.000 0.940 230 A CB -0.214 18.697 19.000 -0.148 0.000 1.101 230 A HN 0.939 nan 8.150 nan 0.000 0.521 231 K N 0.607 120.904 120.400 -0.171 0.000 2.074 231 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 231 K C 1.714 178.261 176.600 -0.088 0.000 1.048 231 K CA 2.068 58.278 56.287 -0.130 0.000 0.926 231 K CB -0.172 32.261 32.500 -0.112 0.000 0.713 231 K HN 0.547 nan 8.250 nan 0.000 0.444 232 T N -1.793 112.714 114.554 -0.078 0.000 3.148 232 T HA 0.302 4.652 4.350 -0.000 0.000 0.253 232 T C 0.541 175.193 174.700 -0.080 0.000 1.134 232 T CA 0.024 62.082 62.100 -0.070 0.000 1.051 232 T CB 0.025 68.853 68.868 -0.067 0.000 0.959 232 T HN 0.252 nan 8.240 nan 0.000 0.525 233 A N 1.725 124.502 122.820 -0.071 0.000 2.448 233 A HA 0.601 4.921 4.320 -0.000 0.000 0.239 233 A C 0.647 178.200 177.584 -0.052 0.000 1.080 233 A CA -0.102 51.899 52.037 -0.059 0.000 0.779 233 A CB 0.100 19.089 19.000 -0.018 0.000 1.026 233 A HN 1.074 nan 8.150 nan 0.000 0.499 234 S N -0.074 115.594 115.700 -0.054 0.000 2.567 234 S HA 0.457 4.926 4.470 -0.000 0.000 0.270 234 S C 0.472 175.044 174.600 -0.047 0.000 1.152 234 S CA -0.192 57.981 58.200 -0.046 0.000 0.835 234 S CB 1.211 64.379 63.200 -0.052 0.000 1.115 234 S HN 0.925 nan 8.310 nan 0.000 0.459 235 R N 0.659 121.137 120.500 -0.038 0.000 2.073 235 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 235 R C 1.323 177.593 176.300 -0.051 0.000 1.134 235 R CA 2.252 58.327 56.100 -0.041 0.000 0.952 235 R CB -0.568 29.712 30.300 -0.035 0.000 0.850 235 R HN 0.772 nan 8.270 nan 0.000 0.433 236 E N 0.800 120.971 120.200 -0.047 0.000 2.070 236 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 236 E C 1.931 178.495 176.600 -0.059 0.000 1.004 236 E CA 1.795 58.167 56.400 -0.047 0.000 0.805 236 E CB -0.063 29.612 29.700 -0.041 0.000 0.744 236 E HN 0.370 nan 8.360 nan 0.000 0.451 237 K N -0.416 119.940 120.400 -0.074 0.000 2.057 237 K HA -0.082 4.237 4.320 -0.000 0.000 0.207 237 K C 2.231 178.761 176.600 -0.117 0.000 1.049 237 K CA 1.223 57.451 56.287 -0.100 0.000 0.931 237 K CB -0.446 31.976 32.500 -0.129 0.000 0.714 237 K HN 0.254 nan 8.250 nan 0.000 0.440 238 G N 1.651 110.386 108.800 -0.107 0.000 2.421 238 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.216 238 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.216 238 G C 1.159 176.002 174.900 -0.096 0.000 1.171 238 G CA 0.768 45.798 45.100 -0.116 0.000 0.775 238 G HN 0.342 nan 8.290 nan 0.000 0.543 239 E N -0.169 119.987 120.200 -0.073 0.000 2.160 239 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 239 E C 2.350 178.921 176.600 -0.049 0.000 0.991 239 E CA 0.762 57.127 56.400 -0.059 0.000 0.810 239 E CB -0.159 29.512 29.700 -0.049 0.000 0.742 239 E HN 0.380 nan 8.360 nan 0.000 0.466 240 L N 1.188 122.380 121.223 -0.051 0.000 1.988 240 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 240 L C 2.094 178.949 176.870 -0.024 0.000 1.071 240 L CA 1.566 56.387 54.840 -0.033 0.000 0.744 240 L CB -0.388 41.651 42.059 -0.034 0.000 0.893 240 L HN 0.073 nan 8.230 nan 0.000 0.433 241 I N -0.847 119.685 120.570 -0.065 0.000 2.118 241 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 241 I C 2.468 178.585 176.117 0.001 0.000 1.070 241 I CA 1.524 62.788 61.300 -0.060 0.000 1.327 241 I CB -0.571 37.257 38.000 -0.287 0.000 1.034 241 I HN 0.372 nan 8.210 nan 0.000 0.405 242 L N 1.213 122.413 121.223 -0.039 0.000 1.978 242 L HA -0.287 4.053 4.340 -0.000 0.000 0.218 242 L C 2.487 179.352 176.870 -0.008 0.000 1.075 242 L CA 2.233 57.055 54.840 -0.030 0.000 0.767 242 L CB -0.764 41.261 42.059 -0.057 0.000 0.890 242 L HN 0.211 nan 8.230 nan 0.000 0.434 243 E N -0.888 119.307 120.200 -0.008 0.000 2.077 243 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 243 E C 2.053 178.670 176.600 0.028 0.000 0.989 243 E CA 1.734 58.135 56.400 0.001 0.000 0.800 243 E CB -0.411 29.288 29.700 -0.002 0.000 0.746 243 E HN 0.382 nan 8.360 nan 0.000 0.452 244 V N -0.264 119.682 119.914 0.053 0.000 2.343 244 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 244 V C 2.551 178.722 176.094 0.129 0.000 1.051 244 V CA 1.776 64.134 62.300 0.096 0.000 1.036 244 V CB -0.563 31.334 31.823 0.123 0.000 0.654 244 V HN 0.453 nan 8.190 nan 0.000 0.451 245 C N -0.657 118.722 119.300 0.132 0.000 2.453 245 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 245 C C 2.761 177.735 174.990 -0.027 0.000 1.262 245 C CA 0.821 59.910 59.018 0.119 0.000 1.718 245 C CB -0.768 27.079 27.740 0.178 0.000 2.031 245 C HN 0.436 nan 8.230 nan 0.000 0.480 246 V N 0.799 120.698 119.914 -0.024 0.000 2.287 246 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 246 V C 2.534 178.599 176.094 -0.048 0.000 1.053 246 V CA 2.375 64.640 62.300 -0.057 0.000 1.027 246 V CB -0.862 30.936 31.823 -0.042 0.000 0.646 246 V HN 0.526 nan 8.190 nan 0.000 0.447 247 Q N 0.885 120.682 119.800 -0.005 0.000 2.016 247 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 247 Q C 2.212 178.234 176.000 0.037 0.000 0.978 247 Q CA 2.264 58.076 55.803 0.015 0.000 0.833 247 Q CB -1.110 27.648 28.738 0.034 0.000 0.895 247 Q HN 0.527 nan 8.270 nan 0.000 0.427 248 G N 0.581 109.435 108.800 0.090 0.000 2.446 248 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 248 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 248 G C 1.479 176.445 174.900 0.110 0.000 1.168 248 G CA 1.079 46.315 45.100 0.228 0.000 0.771 248 G HN 0.429 nan 8.290 nan 0.000 0.551 249 I N 1.286 121.671 120.570 -0.308 0.000 2.315 249 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 249 I C 3.265 179.284 176.117 -0.163 0.000 1.117 249 I CA 0.817 61.800 61.300 -0.529 0.000 1.404 249 I CB -0.186 37.427 38.000 -0.644 0.000 1.071 249 I HN 0.242 nan 8.210 nan 0.000 0.419 250 A N 0.581 123.347 122.820 -0.091 0.000 1.902 250 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 250 A C 1.981 179.568 177.584 0.004 0.000 1.181 250 A CA 1.956 53.972 52.037 -0.034 0.000 0.623 250 A CB -0.536 18.449 19.000 -0.025 0.000 0.818 250 A HN 0.345 nan 8.150 nan 0.000 0.443 251 D N 0.122 120.538 120.400 0.028 0.000 2.097 251 D HA -0.068 4.572 4.640 -0.000 0.000 0.195 251 D C 2.287 178.621 176.300 0.057 0.000 0.989 251 D CA 1.524 55.554 54.000 0.049 0.000 0.827 251 D CB -0.460 40.383 40.800 0.071 0.000 0.966 251 D HN 0.419 nan 8.370 nan 0.000 0.456 252 A N 1.038 123.918 122.820 0.098 0.000 1.908 252 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 252 A C 2.387 179.977 177.584 0.010 0.000 1.181 252 A CA 0.983 53.079 52.037 0.099 0.000 0.627 252 A CB -0.741 18.409 19.000 0.251 0.000 0.818 252 A HN 0.202 nan 8.150 nan 0.000 0.445 253 I N -1.030 119.547 120.570 0.013 0.000 2.315 253 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 253 I C 2.695 178.839 176.117 0.045 0.000 1.117 253 I CA 1.142 62.459 61.300 0.028 0.000 1.404 253 I CB -0.355 37.701 38.000 0.093 0.000 1.071 253 I HN 0.297 nan 8.210 nan 0.000 0.419 254 R N 0.471 120.993 120.500 0.037 0.000 2.115 254 R HA -0.183 4.157 4.340 -0.000 0.000 0.230 254 R C 2.142 178.451 176.300 0.015 0.000 1.111 254 R CA 1.257 57.381 56.100 0.039 0.000 0.976 254 R CB -0.250 30.066 30.300 0.027 0.000 0.870 254 R HN 0.452 nan 8.270 nan 0.000 0.445 255 E N 0.633 120.826 120.200 -0.011 0.000 2.072 255 E HA -0.151 4.198 4.350 -0.000 0.000 0.190 255 E C 1.557 178.104 176.600 -0.087 0.000 0.982 255 E CA 0.850 57.231 56.400 -0.033 0.000 0.803 255 E CB 0.326 30.012 29.700 -0.023 0.000 0.755 255 E HN 0.160 nan 8.360 nan 0.000 0.453 256 E N -0.283 119.804 120.200 -0.188 0.000 2.112 256 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 256 E C 0.093 176.434 176.600 -0.432 0.000 0.979 256 E CA 0.648 56.810 56.400 -0.395 0.000 0.814 256 E CB 0.126 29.427 29.700 -0.666 0.000 0.762 256 E HN 0.206 nan 8.360 nan 0.000 0.460 257 F N 1.984 121.925 119.950 -0.015 0.000 2.532 257 F HA 0.278 4.804 4.527 -0.000 0.000 0.313 257 F C -2.078 173.707 175.800 -0.025 0.000 1.301 257 F CA -3.287 54.696 58.000 -0.029 0.000 1.154 257 F CB 0.458 39.433 39.000 -0.042 0.000 1.335 257 F HN -0.205 nan 8.300 nan 0.000 0.542 258 P HA 0.149 nan 4.420 nan 0.000 0.268 258 P C -2.068 175.265 177.300 0.055 0.000 1.204 258 P CA -0.626 62.511 63.100 0.062 0.000 0.768 258 P CB 0.551 32.270 31.700 0.032 0.000 0.842 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.111 63.100 0.018 0.000 0.800 259 P CB 0.000 31.706 31.700 0.010 0.000 0.726