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 3p8c_1_D DATA FIRST_RESID 21 DATA SEQUENCE GIKNELECVT NISLANIIRQ LSSLSKYAED IFGELFNEAH SFSFRVNSLQ DATA SEQUENCE ERVDRLSVSV TQLDPKEEEL SLQDITMRKA FRSSTIQDQQ LFDRKTLPIP DATA SEQUENCE LQETYDVCEQ PPPLNILTPY RDDGKEGLKF YTNPSYFFDL WKEKMLQDTE DATA SEQUENCE DKRKEKRKQK QKNLXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXDARSV DATA SEQUENCE LLEAIRKGIQ LRKVEEQRXX XXXXXXXEND VATILSRRIA VEYS 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 21 G C 0.000 174.899 174.900 -0.001 0.000 0.946 21 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 22 I N -2.633 117.936 120.570 -0.001 0.000 4.240 22 I HA 0.490 4.660 4.170 -0.000 0.000 0.331 22 I C 1.111 177.228 176.117 -0.001 0.000 1.381 22 I CA -0.169 61.131 61.300 -0.001 0.000 1.136 22 I CB 0.810 38.809 38.000 -0.001 0.000 1.137 22 I HN 0.249 nan 8.210 nan 0.000 0.411 23 K N 1.189 121.588 120.400 -0.001 0.000 2.404 23 K HA 0.217 4.537 4.320 -0.000 0.000 0.194 23 K C 0.053 176.653 176.600 -0.001 0.000 1.023 23 K CA -0.216 56.071 56.287 -0.001 0.000 1.094 23 K CB -0.056 32.444 32.500 -0.001 0.000 0.841 23 K HN 0.337 nan 8.250 nan 0.000 0.523 24 N N 2.382 121.082 118.700 -0.001 0.000 2.416 24 N HA -0.026 4.714 4.740 -0.000 0.000 0.246 24 N C -0.051 175.459 175.510 -0.001 0.000 1.260 24 N CA 0.436 53.486 53.050 -0.001 0.000 0.897 24 N CB 0.506 38.993 38.487 -0.001 0.000 1.110 24 N HN 0.030 nan 8.380 nan 0.000 0.439 25 E N 1.508 121.707 120.200 -0.001 0.000 2.338 25 E HA 0.007 4.357 4.350 -0.000 0.000 0.272 25 E C 1.046 177.646 176.600 -0.001 0.000 1.029 25 E CA -0.435 55.965 56.400 -0.001 0.000 0.872 25 E CB 0.844 30.544 29.700 -0.000 0.000 1.015 25 E HN 0.326 nan 8.360 nan 0.000 0.417 26 L N 2.747 123.970 121.223 -0.001 0.000 1.990 26 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 26 L C 2.209 179.079 176.870 -0.000 0.000 1.072 26 L CA 1.895 56.735 54.840 -0.001 0.000 0.755 26 L CB -0.630 41.429 42.059 -0.000 0.000 0.889 26 L HN 0.681 nan 8.230 nan 0.000 0.432 27 E N -1.614 118.585 120.200 -0.000 0.000 2.153 27 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 27 E C 2.410 179.010 176.600 -0.000 0.000 0.988 27 E CA 1.189 57.589 56.400 -0.000 0.000 0.811 27 E CB -0.102 29.598 29.700 -0.000 0.000 0.746 27 E HN 0.617 nan 8.360 nan 0.000 0.466 28 C N -0.284 119.016 119.300 -0.000 0.000 2.446 28 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 28 C C 2.547 177.537 174.990 -0.001 0.000 1.275 28 C CA 0.765 59.782 59.018 -0.000 0.000 1.727 28 C CB -0.804 26.936 27.740 -0.000 0.000 2.010 28 C HN 0.282 nan 8.230 nan 0.000 0.486 29 V N 0.773 120.686 119.914 -0.001 0.000 2.295 29 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 29 V C 2.648 178.741 176.094 -0.001 0.000 1.049 29 V CA 2.623 64.922 62.300 -0.001 0.000 1.024 29 V CB -1.372 30.450 31.823 -0.001 0.000 0.648 29 V HN 0.608 nan 8.190 nan 0.000 0.447 30 T N 0.220 114.774 114.554 -0.001 0.000 2.665 30 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 30 T C 1.840 176.540 174.700 -0.000 0.000 1.035 30 T CA 2.300 64.400 62.100 -0.001 0.000 1.151 30 T CB -0.482 68.386 68.868 -0.000 0.000 0.862 30 T HN 0.551 nan 8.240 nan 0.000 0.438 31 N N 0.278 118.978 118.700 -0.000 0.000 2.142 31 N HA 0.034 4.774 4.740 -0.000 0.000 0.186 31 N C 1.777 177.287 175.510 -0.000 0.000 1.023 31 N CA 0.803 53.853 53.050 0.000 0.000 0.852 31 N CB -0.228 38.259 38.487 0.000 0.000 0.998 31 N HN 0.344 nan 8.380 nan 0.000 0.424 32 I N -0.052 120.518 120.570 -0.000 0.000 2.226 32 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 32 I C 2.222 178.339 176.117 -0.001 0.000 1.100 32 I CA 1.275 62.575 61.300 -0.001 0.000 1.374 32 I CB -0.334 37.665 38.000 -0.001 0.000 1.057 32 I HN 0.298 nan 8.210 nan 0.000 0.413 33 S N 0.710 116.409 115.700 -0.001 0.000 2.428 33 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 33 S C 1.937 176.536 174.600 -0.001 0.000 1.014 33 S CA 0.654 58.852 58.200 -0.002 0.000 0.957 33 S CB -0.622 62.576 63.200 -0.002 0.000 0.784 33 S HN 0.396 nan 8.310 nan 0.000 0.499 34 L N 0.987 122.209 121.223 -0.001 0.000 2.109 34 L HA 0.099 4.439 4.340 -0.000 0.000 0.207 34 L C 3.107 179.978 176.870 0.001 0.000 1.086 34 L CA 0.968 55.808 54.840 0.000 0.000 0.760 34 L CB -0.685 41.375 42.059 0.001 0.000 0.910 34 L HN 0.459 nan 8.230 nan 0.000 0.437 35 A N 0.132 122.952 122.820 0.000 0.000 1.933 35 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 35 A C 1.982 179.567 177.584 0.001 0.000 1.175 35 A CA 1.625 53.663 52.037 0.001 0.000 0.628 35 A CB -0.441 18.560 19.000 0.001 0.000 0.814 35 A HN 0.414 nan 8.150 nan 0.000 0.444 36 N N -0.066 118.633 118.700 -0.001 0.000 2.270 36 N HA -0.021 4.719 4.740 -0.000 0.000 0.181 36 N C 1.559 177.067 175.510 -0.003 0.000 1.016 36 N CA 1.037 54.085 53.050 -0.002 0.000 0.870 36 N CB -0.355 38.130 38.487 -0.004 0.000 0.979 36 N HN 0.554 nan 8.380 nan 0.000 0.431 37 I N 0.927 121.496 120.570 -0.002 0.000 2.226 37 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 37 I C 1.819 177.937 176.117 0.002 0.000 1.100 37 I CA 0.893 62.192 61.300 -0.001 0.000 1.374 37 I CB -0.085 37.914 38.000 -0.000 0.000 1.057 37 I HN 0.025 nan 8.210 nan 0.000 0.413 38 I N 0.050 120.622 120.570 0.003 0.000 2.394 38 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 38 I C 2.582 178.703 176.117 0.007 0.000 1.136 38 I CA 1.143 62.447 61.300 0.006 0.000 1.425 38 I CB -0.368 37.636 38.000 0.005 0.000 1.079 38 I HN 0.110 nan 8.210 nan 0.000 0.425 39 R N 0.371 120.874 120.500 0.004 0.000 2.092 39 R HA -0.152 4.188 4.340 -0.000 0.000 0.231 39 R C 2.320 178.622 176.300 0.004 0.000 1.119 39 R CA 1.210 57.313 56.100 0.005 0.000 0.970 39 R CB -0.230 30.072 30.300 0.002 0.000 0.864 39 R HN 0.459 nan 8.270 nan 0.000 0.440 40 Q N 0.351 120.151 119.800 -0.001 0.000 2.124 40 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 40 Q C 2.124 178.127 176.000 0.004 0.000 0.977 40 Q CA 1.185 56.984 55.803 -0.006 0.000 0.850 40 Q CB -0.033 28.697 28.738 -0.013 0.000 0.901 40 Q HN 0.358 nan 8.270 nan 0.000 0.429 41 L N -0.028 121.202 121.223 0.012 0.000 2.201 41 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 41 L C 2.592 179.481 176.870 0.031 0.000 1.105 41 L CA 0.726 55.580 54.840 0.023 0.000 0.775 41 L CB -0.340 41.731 42.059 0.020 0.000 0.913 41 L HN 0.194 nan 8.230 nan 0.000 0.440 42 S N -0.136 115.579 115.700 0.025 0.000 2.345 42 S HA -0.187 4.283 4.470 -0.000 0.000 0.220 42 S C 2.293 176.917 174.600 0.040 0.000 1.031 42 S CA 1.721 59.939 58.200 0.029 0.000 0.996 42 S CB -0.216 62.996 63.200 0.020 0.000 0.882 42 S HN 0.573 nan 8.310 nan 0.000 0.445 43 S N 1.302 117.022 115.700 0.034 0.000 2.402 43 S HA -0.027 4.443 4.470 -0.000 0.000 0.229 43 S C 1.843 176.491 174.600 0.080 0.000 1.021 43 S CA 1.096 59.322 58.200 0.044 0.000 0.974 43 S CB -0.776 62.432 63.200 0.014 0.000 0.800 43 S HN 0.424 nan 8.310 nan 0.000 0.484 44 L N 2.077 123.341 121.223 0.068 0.000 2.141 44 L HA 0.076 4.416 4.340 -0.000 0.000 0.209 44 L C 2.379 179.342 176.870 0.155 0.000 1.094 44 L CA 1.409 56.319 54.840 0.116 0.000 0.763 44 L CB -0.854 41.248 42.059 0.071 0.000 0.908 44 L HN 0.281 nan 8.230 nan 0.000 0.437 45 S N -0.766 114.998 115.700 0.107 0.000 2.383 45 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 45 S C 1.959 176.622 174.600 0.105 0.000 1.026 45 S CA 1.233 59.493 58.200 0.099 0.000 0.981 45 S CB -0.218 63.020 63.200 0.064 0.000 0.818 45 S HN 0.423 nan 8.310 nan 0.000 0.472 46 K N 0.059 120.522 120.400 0.104 0.000 2.062 46 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 46 K C 2.074 178.748 176.600 0.123 0.000 1.051 46 K CA 0.997 57.342 56.287 0.096 0.000 0.941 46 K CB -0.291 32.260 32.500 0.084 0.000 0.719 46 K HN 0.387 nan 8.250 nan 0.000 0.440 47 Y N 1.186 121.497 120.300 0.018 0.000 2.181 47 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 47 Y C 2.014 177.909 175.900 -0.009 0.000 1.146 47 Y CA 1.674 59.775 58.100 0.002 0.000 1.164 47 Y CB -0.479 37.978 38.460 -0.004 0.000 0.982 47 Y HN 0.161 nan 8.280 nan 0.000 0.515 48 A N 0.110 122.960 122.820 0.050 0.000 1.902 48 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 48 A C 2.265 179.898 177.584 0.082 0.000 1.181 48 A CA 1.817 53.853 52.037 -0.002 0.000 0.623 48 A CB -0.823 18.298 19.000 0.202 0.000 0.818 48 A HN 0.531 nan 8.150 nan 0.000 0.443 49 E N 0.370 120.642 120.200 0.120 0.000 2.077 49 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 49 E C 1.362 177.993 176.600 0.052 0.000 0.989 49 E CA 1.516 57.990 56.400 0.123 0.000 0.800 49 E CB -0.337 29.404 29.700 0.068 0.000 0.746 49 E HN 0.551 nan 8.360 nan 0.000 0.452 50 D N 0.411 120.794 120.400 -0.028 0.000 2.097 50 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 50 D C 2.241 178.463 176.300 -0.130 0.000 0.989 50 D CA 0.827 54.788 54.000 -0.066 0.000 0.827 50 D CB -0.234 40.520 40.800 -0.076 0.000 0.966 50 D HN 0.270 nan 8.370 nan 0.000 0.456 51 I N 0.304 120.702 120.570 -0.287 0.000 2.127 51 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 51 I C 2.208 178.169 176.117 -0.261 0.000 1.075 51 I CA 1.025 62.097 61.300 -0.380 0.000 1.334 51 I CB -0.238 37.376 38.000 -0.643 0.000 1.040 51 I HN -0.084 nan 8.210 nan 0.000 0.405 52 F N 0.688 120.592 119.950 -0.077 0.000 2.234 52 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 52 F C 2.455 178.265 175.800 0.017 0.000 1.087 52 F CA 1.264 59.247 58.000 -0.029 0.000 1.340 52 F CB -1.267 37.708 39.000 -0.041 0.000 1.031 52 F HN 0.016 nan 8.300 nan 0.000 0.500 53 G N -0.528 108.371 108.800 0.165 0.000 2.394 53 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 53 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 53 G C 1.579 176.566 174.900 0.146 0.000 1.165 53 G CA 0.528 45.717 45.100 0.149 0.000 0.784 53 G HN 0.329 nan 8.290 nan 0.000 0.535 54 E N 0.029 120.259 120.200 0.050 0.000 2.077 54 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 54 E C 2.565 179.162 176.600 -0.005 0.000 0.989 54 E CA 0.550 56.952 56.400 0.004 0.000 0.800 54 E CB -0.155 29.518 29.700 -0.044 0.000 0.746 54 E HN 0.396 nan 8.360 nan 0.000 0.452 55 L N 0.033 121.268 121.223 0.020 0.000 2.056 55 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 55 L C 2.439 179.332 176.870 0.039 0.000 1.078 55 L CA 0.832 55.682 54.840 0.016 0.000 0.749 55 L CB -0.454 41.634 42.059 0.049 0.000 0.901 55 L HN 0.135 nan 8.230 nan 0.000 0.433 56 F N 1.527 121.476 119.950 -0.000 0.000 2.126 56 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 56 F C 2.409 178.204 175.800 -0.010 0.000 1.096 56 F CA 1.646 59.643 58.000 -0.005 0.000 1.255 56 F CB -0.370 38.624 39.000 -0.009 0.000 0.997 56 F HN 0.093 nan 8.300 nan 0.000 0.479 57 N N 0.629 119.258 118.700 -0.119 0.000 2.166 57 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 57 N C 1.879 177.220 175.510 -0.280 0.000 1.019 57 N CA 1.578 54.511 53.050 -0.195 0.000 0.856 57 N CB -0.459 38.019 38.487 -0.015 0.000 0.993 57 N HN 0.568 nan 8.380 nan 0.000 0.426 58 E N 0.628 120.635 120.200 -0.322 0.000 2.028 58 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 58 E C 1.892 177.953 176.600 -0.899 0.000 0.984 58 E CA 0.960 57.022 56.400 -0.563 0.000 0.800 58 E CB -0.044 29.358 29.700 -0.497 0.000 0.758 58 E HN 0.296 nan 8.360 nan 0.000 0.448 59 A N 0.150 122.613 122.820 -0.596 0.000 1.933 59 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 59 A C 1.967 179.416 177.584 -0.226 0.000 1.175 59 A CA 1.928 53.737 52.037 -0.379 0.000 0.628 59 A CB -0.856 18.065 19.000 -0.132 0.000 0.814 59 A HN 0.415 nan 8.150 nan 0.000 0.444 60 H N -0.149 118.627 119.070 -0.491 0.000 2.357 60 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 60 H C 2.451 177.761 175.328 -0.030 0.000 1.082 60 H CA 1.747 57.562 56.048 -0.389 0.000 1.342 60 H CB -0.293 28.989 29.762 -0.800 0.000 1.389 60 H HN 0.418 nan 8.280 nan 0.000 0.511 61 S N -0.809 114.812 115.700 -0.132 0.000 2.382 61 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 61 S C 1.866 176.575 174.600 0.182 0.000 1.027 61 S CA 1.184 59.360 58.200 -0.039 0.000 0.991 61 S CB -0.468 62.654 63.200 -0.130 0.000 0.823 61 S HN 0.354 nan 8.310 nan 0.000 0.469 62 F N 1.792 121.740 119.950 -0.004 0.000 2.146 62 F HA 0.083 4.610 4.527 -0.000 0.000 0.298 62 F C 2.920 178.718 175.800 -0.003 0.000 1.096 62 F CA 0.611 58.609 58.000 -0.002 0.000 1.275 62 F CB -1.549 37.444 39.000 -0.012 0.000 1.008 62 F HN 0.175 nan 8.300 nan 0.000 0.480 63 S N 0.002 115.794 115.700 0.154 0.000 2.374 63 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 63 S C 2.031 176.584 174.600 -0.079 0.000 1.037 63 S CA 1.308 59.504 58.200 -0.007 0.000 1.024 63 S CB -0.615 62.518 63.200 -0.111 0.000 0.861 63 S HN 0.241 nan 8.310 nan 0.000 0.456 64 F N 1.332 121.223 119.950 -0.097 0.000 2.134 64 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 64 F C 2.536 178.315 175.800 -0.036 0.000 1.097 64 F CA 1.158 59.106 58.000 -0.087 0.000 1.264 64 F CB -0.208 38.717 39.000 -0.124 0.000 1.001 64 F HN 0.055 nan 8.300 nan 0.000 0.479 65 R N -0.345 120.262 120.500 0.177 0.000 2.073 65 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 65 R C 2.184 178.508 176.300 0.040 0.000 1.120 65 R CA 1.282 57.438 56.100 0.094 0.000 0.967 65 R CB -0.799 29.550 30.300 0.080 0.000 0.862 65 R HN 0.122 nan 8.270 nan 0.000 0.436 66 V N 2.004 121.937 119.914 0.032 0.000 2.287 66 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 66 V C 1.704 177.792 176.094 -0.010 0.000 1.053 66 V CA 1.908 64.209 62.300 0.002 0.000 1.027 66 V CB -0.547 31.280 31.823 0.006 0.000 0.646 66 V HN 0.350 nan 8.190 nan 0.000 0.447 67 N N 0.052 118.736 118.700 -0.026 0.000 2.069 67 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 67 N C 2.117 177.618 175.510 -0.014 0.000 1.031 67 N CA 1.854 54.880 53.050 -0.039 0.000 0.852 67 N CB -0.627 37.805 38.487 -0.092 0.000 1.018 67 N HN 0.482 nan 8.380 nan 0.000 0.423 68 S N 0.062 115.768 115.700 0.009 0.000 2.423 68 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 68 S C 1.758 176.365 174.600 0.011 0.000 1.014 68 S CA 0.363 58.576 58.200 0.022 0.000 0.965 68 S CB -0.145 63.084 63.200 0.048 0.000 0.785 68 S HN 0.220 nan 8.310 nan 0.000 0.495 69 L N 1.679 122.905 121.223 0.005 0.000 2.068 69 L HA 0.172 4.512 4.340 -0.000 0.000 0.204 69 L C 2.482 179.347 176.870 -0.007 0.000 1.076 69 L CA 2.033 56.871 54.840 -0.003 0.000 0.753 69 L CB -1.098 40.955 42.059 -0.010 0.000 0.910 69 L HN 0.303 nan 8.230 nan 0.000 0.439 70 Q N 0.508 120.302 119.800 -0.010 0.000 2.152 70 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 70 Q C 2.017 178.011 176.000 -0.010 0.000 0.985 70 Q CA 2.415 58.211 55.803 -0.012 0.000 0.863 70 Q CB -0.313 28.416 28.738 -0.015 0.000 0.904 70 Q HN 0.774 nan 8.270 nan 0.000 0.422 71 E N -0.964 119.231 120.200 -0.008 0.000 2.152 71 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 71 E C 2.136 178.733 176.600 -0.005 0.000 0.983 71 E CA 0.800 57.196 56.400 -0.006 0.000 0.818 71 E CB -0.345 29.354 29.700 -0.003 0.000 0.758 71 E HN 0.263 nan 8.360 nan 0.000 0.467 72 R N 0.764 121.262 120.500 -0.003 0.000 2.090 72 R HA -0.046 4.294 4.340 -0.000 0.000 0.228 72 R C 2.305 178.600 176.300 -0.009 0.000 1.110 72 R CA 1.095 57.193 56.100 -0.004 0.000 0.973 72 R CB -0.018 30.281 30.300 -0.001 0.000 0.869 72 R HN 0.095 nan 8.270 nan 0.000 0.440 73 V N 1.159 121.067 119.914 -0.010 0.000 2.427 73 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 73 V C 1.439 177.525 176.094 -0.013 0.000 1.051 73 V CA 1.796 64.088 62.300 -0.013 0.000 1.048 73 V CB -0.307 31.507 31.823 -0.014 0.000 0.666 73 V HN 0.326 nan 8.190 nan 0.000 0.456 74 D N 0.406 120.800 120.400 -0.011 0.000 2.162 74 D HA -0.108 4.532 4.640 -0.000 0.000 0.203 74 D C 2.291 178.585 176.300 -0.010 0.000 0.967 74 D CA 1.135 55.129 54.000 -0.010 0.000 0.840 74 D CB -0.198 40.596 40.800 -0.009 0.000 0.972 74 D HN 0.555 nan 8.370 nan 0.000 0.482 75 R N 0.318 120.813 120.500 -0.009 0.000 2.275 75 R HA 0.058 4.398 4.340 -0.000 0.000 0.199 75 R C 1.897 178.191 176.300 -0.011 0.000 0.989 75 R CA 0.304 56.399 56.100 -0.008 0.000 1.016 75 R CB -0.281 30.015 30.300 -0.006 0.000 0.918 75 R HN 0.071 nan 8.270 nan 0.000 0.473 76 L N 0.873 122.088 121.223 -0.013 0.000 2.127 76 L HA 0.106 4.446 4.340 -0.000 0.000 0.203 76 L C 1.974 178.834 176.870 -0.018 0.000 1.080 76 L CA 1.519 56.349 54.840 -0.018 0.000 0.768 76 L CB -0.358 41.688 42.059 -0.021 0.000 0.924 76 L HN 0.103 nan 8.230 nan 0.000 0.444 77 S N -0.906 114.784 115.700 -0.016 0.000 2.380 77 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 77 S C 1.953 176.545 174.600 -0.013 0.000 1.043 77 S CA 1.670 59.861 58.200 -0.015 0.000 1.038 77 S CB -0.443 62.749 63.200 -0.013 0.000 0.872 77 S HN 0.342 nan 8.310 nan 0.000 0.456 78 V N 0.610 120.517 119.914 -0.012 0.000 2.307 78 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 78 V C 2.487 178.574 176.094 -0.011 0.000 1.045 78 V CA 1.950 64.243 62.300 -0.010 0.000 1.024 78 V CB -0.826 30.991 31.823 -0.009 0.000 0.651 78 V HN 0.516 nan 8.190 nan 0.000 0.449 79 S N -0.720 114.972 115.700 -0.013 0.000 2.419 79 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 79 S C 1.850 176.440 174.600 -0.016 0.000 1.016 79 S CA 1.518 59.709 58.200 -0.014 0.000 0.974 79 S CB -0.083 63.107 63.200 -0.016 0.000 0.786 79 S HN 0.336 nan 8.310 nan 0.000 0.492 80 V N 0.946 120.849 119.914 -0.018 0.000 2.535 80 V HA -0.058 4.062 4.120 -0.000 0.000 0.246 80 V C 2.472 178.556 176.094 -0.016 0.000 1.045 80 V CA 1.961 64.249 62.300 -0.019 0.000 1.058 80 V CB -1.018 30.792 31.823 -0.022 0.000 0.689 80 V HN 0.505 nan 8.190 nan 0.000 0.461 81 T N -0.191 114.355 114.554 -0.014 0.000 2.833 81 T HA -0.239 4.111 4.350 -0.000 0.000 0.269 81 T C 1.587 176.281 174.700 -0.011 0.000 1.054 81 T CA 1.267 63.360 62.100 -0.012 0.000 1.135 81 T CB -0.234 68.628 68.868 -0.010 0.000 0.869 81 T HN 0.533 nan 8.240 nan 0.000 0.466 82 Q N 0.175 119.969 119.800 -0.011 0.000 2.365 82 Q HA 0.271 4.611 4.340 -0.000 0.000 0.203 82 Q C -0.133 175.861 176.000 -0.010 0.000 0.929 82 Q CA -0.146 55.651 55.803 -0.010 0.000 0.948 82 Q CB -0.109 28.624 28.738 -0.009 0.000 1.043 82 Q HN 0.494 nan 8.270 nan 0.000 0.505 83 L N 1.421 122.636 121.223 -0.012 0.000 2.410 83 L HA 0.124 4.464 4.340 -0.000 0.000 0.273 83 L C -0.158 176.705 176.870 -0.011 0.000 1.152 83 L CA -0.153 54.679 54.840 -0.013 0.000 0.855 83 L CB 0.473 42.523 42.059 -0.016 0.000 1.129 83 L HN -0.044 nan 8.230 nan 0.000 0.463 84 D N 4.470 124.864 120.400 -0.010 0.000 2.440 84 D HA 0.308 4.948 4.640 -0.000 0.000 0.239 84 D C -1.818 174.477 176.300 -0.009 0.000 1.084 84 D CA -1.872 52.123 54.000 -0.009 0.000 0.843 84 D CB 1.980 42.776 40.800 -0.007 0.000 1.097 84 D HN 0.109 nan 8.370 nan 0.000 0.531 85 P HA -0.104 nan 4.420 nan 0.000 0.217 85 P C 1.062 178.358 177.300 -0.007 0.000 1.150 85 P CA 0.918 64.013 63.100 -0.008 0.000 0.832 85 P CB 0.321 32.016 31.700 -0.008 0.000 0.787 86 K N 0.141 120.537 120.400 -0.006 0.000 2.147 86 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 86 K C 2.011 178.608 176.600 -0.005 0.000 1.049 86 K CA 1.191 57.474 56.287 -0.005 0.000 0.936 86 K CB -0.435 32.062 32.500 -0.005 0.000 0.722 86 K HN 0.387 nan 8.250 nan 0.000 0.446 87 E N 1.767 121.963 120.200 -0.006 0.000 2.140 87 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 87 E C 0.187 176.784 176.600 -0.005 0.000 0.973 87 E CA -0.004 56.393 56.400 -0.005 0.000 0.829 87 E CB 0.244 29.941 29.700 -0.005 0.000 0.781 87 E HN 0.213 nan 8.360 nan 0.000 0.466 88 E N 2.021 122.217 120.200 -0.007 0.000 2.493 88 E HA -0.081 4.269 4.350 -0.000 0.000 0.255 88 E C -0.713 175.883 176.600 -0.006 0.000 0.999 88 E CA -0.006 56.389 56.400 -0.007 0.000 0.934 88 E CB 0.365 30.060 29.700 -0.009 0.000 0.940 88 E HN 0.243 nan 8.360 nan 0.000 0.473 89 E N 4.079 124.276 120.200 -0.005 0.000 2.242 89 E HA 0.379 4.729 4.350 -0.000 0.000 0.275 89 E C -0.701 175.897 176.600 -0.004 0.000 1.002 89 E CA -0.739 55.658 56.400 -0.004 0.000 0.841 89 E CB 1.152 30.851 29.700 -0.003 0.000 1.109 89 E HN 0.364 nan 8.360 nan 0.000 0.394 90 L N 2.205 123.426 121.223 -0.003 0.000 2.282 90 L HA 0.370 4.710 4.340 -0.000 0.000 0.288 90 L C -0.112 176.757 176.870 -0.001 0.000 1.033 90 L CA -0.843 53.996 54.840 -0.003 0.000 0.807 90 L CB 1.662 43.720 42.059 -0.003 0.000 1.209 90 L HN 0.569 nan 8.230 nan 0.000 0.423 91 S N 2.126 117.825 115.700 -0.001 0.000 2.451 91 S HA 0.414 4.884 4.470 -0.000 0.000 0.301 91 S C 0.638 175.240 174.600 0.002 0.000 1.116 91 S CA -0.637 57.564 58.200 0.001 0.000 1.093 91 S CB 1.201 64.401 63.200 0.001 0.000 1.017 91 S HN 0.517 nan 8.310 nan 0.000 0.482 92 L N 4.572 125.796 121.223 0.002 0.000 2.552 92 L HA 0.187 4.527 4.340 -0.000 0.000 0.227 92 L C 2.099 178.972 176.870 0.004 0.000 1.146 92 L CA 1.023 55.865 54.840 0.003 0.000 0.858 92 L CB -0.399 41.662 42.059 0.003 0.000 0.969 92 L HN 0.605 nan 8.230 nan 0.000 0.451 93 Q N -0.718 119.084 119.800 0.004 0.000 2.378 93 Q HA -0.102 4.238 4.340 -0.000 0.000 0.205 93 Q C 1.617 177.622 176.000 0.008 0.000 0.954 93 Q CA 0.668 56.475 55.803 0.005 0.000 0.901 93 Q CB -0.115 28.626 28.738 0.005 0.000 0.981 93 Q HN 0.329 nan 8.270 nan 0.000 0.483 94 D N -0.390 120.014 120.400 0.008 0.000 2.263 94 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 94 D C 1.319 177.627 176.300 0.014 0.000 0.971 94 D CA 0.854 54.861 54.000 0.011 0.000 0.867 94 D CB 0.212 41.018 40.800 0.010 0.000 0.929 94 D HN 0.323 nan 8.370 nan 0.000 0.492 95 I N 0.100 120.677 120.570 0.011 0.000 2.628 95 I HA -0.135 4.035 4.170 -0.000 0.000 0.255 95 I C 2.314 178.437 176.117 0.010 0.000 1.119 95 I CA 1.061 62.368 61.300 0.012 0.000 1.448 95 I CB 0.115 38.120 38.000 0.009 0.000 1.133 95 I HN -0.012 nan 8.210 nan 0.000 0.438 96 T N -2.350 112.209 114.554 0.008 0.000 3.039 96 T HA 0.139 4.489 4.350 -0.000 0.000 0.250 96 T C 1.620 176.324 174.700 0.007 0.000 1.052 96 T CA 0.293 62.397 62.100 0.007 0.000 1.125 96 T CB 0.187 69.058 68.868 0.005 0.000 0.908 96 T HN -0.017 nan 8.240 nan 0.000 0.473 97 M N 0.459 120.064 119.600 0.008 0.000 2.461 97 M HA 0.404 4.884 4.480 -0.000 0.000 0.255 97 M C 0.338 176.644 176.300 0.010 0.000 1.137 97 M CA 0.338 55.642 55.300 0.008 0.000 1.086 97 M CB 0.027 32.630 32.600 0.006 0.000 1.356 97 M HN 0.160 nan 8.290 nan 0.000 0.487 98 R N 0.526 121.034 120.500 0.013 0.000 2.670 98 R HA 0.444 4.784 4.340 -0.000 0.000 0.289 98 R C -0.344 175.969 176.300 0.022 0.000 0.965 98 R CA -0.652 55.459 56.100 0.018 0.000 0.899 98 R CB 2.351 32.663 30.300 0.020 0.000 1.173 98 R HN 0.006 nan 8.270 nan 0.000 0.456 99 K N 1.208 121.622 120.400 0.024 0.000 2.319 99 K HA 0.216 4.536 4.320 -0.000 0.000 0.265 99 K C 0.011 176.636 176.600 0.042 0.000 1.000 99 K CA -0.123 56.178 56.287 0.024 0.000 0.943 99 K CB 0.780 33.289 32.500 0.015 0.000 0.950 99 K HN 0.617 nan 8.250 nan 0.000 0.485 100 A N 2.582 125.424 122.820 0.037 0.000 2.425 100 A HA 0.093 4.413 4.320 -0.000 0.000 0.249 100 A C -0.292 177.342 177.584 0.084 0.000 1.084 100 A CA -0.317 51.758 52.037 0.063 0.000 0.781 100 A CB -0.074 18.950 19.000 0.039 0.000 1.019 100 A HN 0.651 nan 8.150 nan 0.000 0.490 101 F N 3.246 123.193 119.950 -0.005 0.000 2.572 101 F HA 0.349 4.876 4.527 -0.000 0.000 0.370 101 F C 0.456 176.253 175.800 -0.006 0.000 1.103 101 F CA 0.379 58.376 58.000 -0.005 0.000 1.286 101 F CB 0.505 39.502 39.000 -0.006 0.000 1.105 101 F HN 0.471 nan 8.300 nan 0.000 0.583 102 R N 4.514 124.462 120.500 -0.921 0.000 2.513 102 R HA 0.279 4.619 4.340 -0.000 0.000 0.301 102 R C -0.597 175.028 176.300 -1.125 0.000 0.968 102 R CA -0.722 54.904 56.100 -0.790 0.000 0.872 102 R CB 1.295 31.381 30.300 -0.358 0.000 1.177 102 R HN 0.793 nan 8.270 nan 0.000 0.444 103 S N 0.679 115.887 115.700 -0.819 0.000 2.603 103 S HA 0.135 4.605 4.470 -0.000 0.000 0.268 103 S C 0.514 174.985 174.600 -0.215 0.000 1.317 103 S CA -0.626 57.330 58.200 -0.405 0.000 1.012 103 S CB 1.296 64.438 63.200 -0.098 0.000 0.926 103 S HN 0.528 nan 8.310 nan 0.000 0.539 104 S N 0.989 116.624 115.700 -0.109 0.000 2.575 104 S HA 0.133 4.603 4.470 -0.000 0.000 0.295 104 S C 1.016 175.579 174.600 -0.062 0.000 1.267 104 S CA 0.113 58.270 58.200 -0.072 0.000 1.074 104 S CB -0.417 62.763 63.200 -0.034 0.000 0.829 104 S HN 1.023 nan 8.310 nan 0.000 0.497 105 T N 3.202 117.720 114.554 -0.060 0.000 3.174 105 T HA 0.288 4.638 4.350 -0.000 0.000 0.269 105 T C 0.337 175.017 174.700 -0.032 0.000 1.017 105 T CA -0.484 61.588 62.100 -0.047 0.000 0.899 105 T CB -0.393 68.444 68.868 -0.051 0.000 1.077 105 T HN 0.537 nan 8.240 nan 0.000 0.552 106 I N 2.562 123.114 120.570 -0.030 0.000 2.598 106 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 106 I C -0.124 175.981 176.117 -0.019 0.000 1.140 106 I CA 0.380 61.666 61.300 -0.024 0.000 1.420 106 I CB 0.497 38.483 38.000 -0.023 0.000 1.387 106 I HN 0.285 nan 8.210 nan 0.000 0.553 107 Q N 5.640 125.430 119.800 -0.016 0.000 2.353 107 Q HA 0.363 4.703 4.340 -0.000 0.000 0.268 107 Q C -1.378 174.612 176.000 -0.015 0.000 1.045 107 Q CA -0.967 54.828 55.803 -0.013 0.000 0.811 107 Q CB 1.718 30.453 28.738 -0.006 0.000 1.305 107 Q HN 0.511 nan 8.270 nan 0.000 0.447 108 D N 2.842 123.231 120.400 -0.018 0.000 2.295 108 D HA 0.178 4.818 4.640 -0.000 0.000 0.248 108 D C -0.374 175.912 176.300 -0.024 0.000 1.154 108 D CA 0.277 54.261 54.000 -0.027 0.000 0.857 108 D CB 1.223 42.002 40.800 -0.036 0.000 1.117 108 D HN 0.351 nan 8.370 nan 0.000 0.468 109 Q N 0.493 120.277 119.800 -0.026 0.000 2.668 109 Q HA 0.223 4.563 4.340 -0.000 0.000 0.298 109 Q C -0.573 175.408 176.000 -0.033 0.000 1.071 109 Q CA -0.784 55.008 55.803 -0.018 0.000 0.789 109 Q CB 1.756 30.492 28.738 -0.003 0.000 1.497 109 Q HN 0.145 nan 8.270 nan 0.000 0.460 110 Q N 0.642 120.433 119.800 -0.015 0.000 2.452 110 Q HA -0.201 4.139 4.340 -0.000 0.000 0.318 110 Q C 0.064 176.035 176.000 -0.047 0.000 1.386 110 Q CA 0.409 56.203 55.803 -0.014 0.000 0.872 110 Q CB -1.566 27.147 28.738 -0.042 0.000 1.151 110 Q HN 0.528 nan 8.270 nan 0.000 0.417 111 L N -1.584 119.586 121.223 -0.089 0.000 2.610 111 L HA 0.025 4.365 4.340 -0.000 0.000 0.232 111 L C 1.178 177.683 176.870 -0.607 0.000 1.149 111 L CA 1.130 55.760 54.840 -0.349 0.000 0.872 111 L CB 0.028 41.806 42.059 -0.468 0.000 0.992 111 L HN 0.243 nan 8.230 nan 0.000 0.447 112 F N -1.827 118.094 119.950 -0.049 0.000 2.805 112 F HA 0.253 4.780 4.527 -0.000 0.000 0.317 112 F C 0.500 176.268 175.800 -0.053 0.000 1.146 112 F CA -1.174 56.796 58.000 -0.050 0.000 1.265 112 F CB -0.113 38.856 39.000 -0.051 0.000 0.992 112 F HN -0.138 nan 8.300 nan 0.000 0.511 113 D N 0.398 120.819 120.400 0.035 0.000 2.400 113 D HA 0.004 4.644 4.640 -0.000 0.000 0.238 113 D C 1.723 178.014 176.300 -0.015 0.000 1.157 113 D CA 0.115 54.116 54.000 0.002 0.000 0.889 113 D CB 0.821 41.603 40.800 -0.031 0.000 1.199 113 D HN -0.034 nan 8.370 nan 0.000 0.436 114 R N 2.167 122.651 120.500 -0.028 0.000 2.117 114 R HA -0.196 4.144 4.340 -0.000 0.000 0.243 114 R C 1.634 177.896 176.300 -0.063 0.000 1.143 114 R CA 1.809 57.872 56.100 -0.062 0.000 0.968 114 R CB -0.225 30.027 30.300 -0.080 0.000 0.863 114 R HN 0.515 nan 8.270 nan 0.000 0.444 115 K N -0.725 119.644 120.400 -0.051 0.000 2.442 115 K HA -0.075 4.245 4.320 -0.000 0.000 0.198 115 K C 1.201 177.767 176.600 -0.058 0.000 1.044 115 K CA 1.610 57.867 56.287 -0.050 0.000 0.948 115 K CB -0.267 32.208 32.500 -0.043 0.000 0.762 115 K HN 0.370 nan 8.250 nan 0.000 0.472 116 T N -1.125 113.387 114.554 -0.070 0.000 3.081 116 T HA 0.101 4.451 4.350 -0.000 0.000 0.250 116 T C 0.520 175.177 174.700 -0.072 0.000 1.100 116 T CA -0.537 61.510 62.100 -0.089 0.000 1.038 116 T CB -0.062 68.717 68.868 -0.149 0.000 0.962 116 T HN 0.089 nan 8.240 nan 0.000 0.516 117 L N 4.766 125.956 121.223 -0.054 0.000 2.477 117 L HA 0.352 4.692 4.340 -0.000 0.000 0.272 117 L C -2.085 174.767 176.870 -0.030 0.000 1.157 117 L CA -2.024 52.792 54.840 -0.039 0.000 0.889 117 L CB 0.154 42.174 42.059 -0.065 0.000 1.158 117 L HN 0.056 nan 8.230 nan 0.000 0.473 118 P HA 0.069 nan 4.420 nan 0.000 0.271 118 P C 1.158 178.460 177.300 0.004 0.000 1.216 118 P CA -0.268 62.826 63.100 -0.011 0.000 0.776 118 P CB 0.834 32.529 31.700 -0.008 0.000 0.881 119 I N 4.191 124.765 120.570 0.006 0.000 2.113 119 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 119 I C -0.642 175.497 176.117 0.037 0.000 1.057 119 I CA 2.432 63.744 61.300 0.019 0.000 1.314 119 I CB -2.217 35.794 38.000 0.018 0.000 1.022 119 I HN 0.436 nan 8.210 nan 0.000 0.408 120 P HA -0.198 nan 4.420 nan 0.000 0.216 120 P C 2.157 179.500 177.300 0.072 0.000 1.157 120 P CA 1.606 64.744 63.100 0.064 0.000 0.880 120 P CB -0.039 31.706 31.700 0.074 0.000 0.791 121 L N -1.307 119.955 121.223 0.065 0.000 2.093 121 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 121 L C 2.670 179.597 176.870 0.094 0.000 1.085 121 L CA 1.305 56.190 54.840 0.076 0.000 0.755 121 L CB -0.698 41.398 42.059 0.061 0.000 0.904 121 L HN -0.024 nan 8.230 nan 0.000 0.435 122 Q N 0.540 120.378 119.800 0.065 0.000 2.170 122 Q HA -0.234 4.106 4.340 -0.000 0.000 0.203 122 Q C 1.869 177.951 176.000 0.136 0.000 0.976 122 Q CA 1.673 57.522 55.803 0.076 0.000 0.858 122 Q CB 0.044 28.799 28.738 0.029 0.000 0.907 122 Q HN 0.458 nan 8.270 nan 0.000 0.433 123 E N -1.207 119.053 120.200 0.101 0.000 2.072 123 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 123 E C 1.876 178.533 176.600 0.095 0.000 0.982 123 E CA 1.488 57.943 56.400 0.090 0.000 0.803 123 E CB 0.033 29.773 29.700 0.066 0.000 0.755 123 E HN 0.379 nan 8.360 nan 0.000 0.453 124 T N 0.530 115.145 114.554 0.102 0.000 2.788 124 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 124 T C 1.594 176.360 174.700 0.110 0.000 1.044 124 T CA 1.186 63.340 62.100 0.089 0.000 1.139 124 T CB -0.392 68.527 68.868 0.086 0.000 0.867 124 T HN 0.282 nan 8.240 nan 0.000 0.454 125 Y N 2.222 122.538 120.300 0.027 0.000 2.181 125 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 125 Y C 1.969 177.885 175.900 0.026 0.000 1.146 125 Y CA 1.365 59.481 58.100 0.028 0.000 1.164 125 Y CB -0.290 38.189 38.460 0.032 0.000 0.982 125 Y HN 0.097 nan 8.280 nan 0.000 0.515 126 D N -0.337 120.146 120.400 0.137 0.000 2.263 126 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 126 D C 2.121 178.401 176.300 -0.033 0.000 0.971 126 D CA 1.593 55.622 54.000 0.048 0.000 0.867 126 D CB -0.184 40.678 40.800 0.103 0.000 0.929 126 D HN 0.469 nan 8.370 nan 0.000 0.492 127 V N -1.909 117.988 119.914 -0.028 0.000 3.608 127 V HA 0.140 4.260 4.120 -0.000 0.000 0.269 127 V C 1.064 177.119 176.094 -0.065 0.000 1.245 127 V CA -0.400 61.880 62.300 -0.034 0.000 1.138 127 V CB -0.759 31.060 31.823 -0.007 0.000 0.841 127 V HN -0.031 nan 8.190 nan 0.000 0.451 128 C N 1.592 120.821 119.300 -0.118 0.000 2.656 128 C HA 0.278 4.738 4.460 -0.000 0.000 0.391 128 C C 0.864 175.763 174.990 -0.152 0.000 1.300 128 C CA -0.189 58.746 59.018 -0.138 0.000 2.302 128 C CB 0.117 27.743 27.740 -0.190 0.000 2.655 128 C HN 0.694 nan 8.230 nan 0.000 0.656 129 E N 1.251 121.389 120.200 -0.103 0.000 2.366 129 E HA 0.034 4.384 4.350 -0.000 0.000 0.266 129 E C -0.191 176.351 176.600 -0.097 0.000 1.015 129 E CA 0.183 56.536 56.400 -0.077 0.000 0.906 129 E CB 0.453 30.131 29.700 -0.037 0.000 0.979 129 E HN 0.581 nan 8.360 nan 0.000 0.443 130 Q N 4.402 124.149 119.800 -0.088 0.000 2.354 130 Q HA 0.227 4.567 4.340 -0.000 0.000 0.244 130 Q C -1.905 174.064 176.000 -0.052 0.000 0.969 130 Q CA -1.684 54.074 55.803 -0.075 0.000 0.885 130 Q CB 0.447 29.149 28.738 -0.060 0.000 1.241 130 Q HN 0.497 nan 8.270 nan 0.000 0.461 131 P HA 0.159 nan 4.420 nan 0.000 0.272 131 P C -2.520 174.659 177.300 -0.201 0.000 1.223 131 P CA -1.260 61.769 63.100 -0.118 0.000 0.784 131 P CB -0.406 31.239 31.700 -0.092 0.000 0.923 132 P HA 0.026 nan 4.420 nan 0.000 0.264 132 P C -1.983 175.197 177.300 -0.200 0.000 1.179 132 P CA -0.547 62.405 63.100 -0.247 0.000 0.763 132 P CB -0.929 30.579 31.700 -0.319 0.000 0.806 133 P HA 0.070 nan 4.420 nan 0.000 0.231 133 P C 0.381 177.651 177.300 -0.050 0.000 1.756 133 P CA 0.232 63.294 63.100 -0.065 0.000 0.990 133 P CB -0.307 31.370 31.700 -0.037 0.000 1.973 134 L N -0.064 121.114 121.223 -0.074 0.000 2.465 134 L HA -0.041 4.299 4.340 -0.000 0.000 0.224 134 L C 1.900 178.780 176.870 0.016 0.000 1.145 134 L CA 0.608 55.426 54.840 -0.036 0.000 0.834 134 L CB -0.705 41.322 42.059 -0.055 0.000 0.944 134 L HN 0.079 nan 8.230 nan 0.000 0.451 135 N N 0.619 119.331 118.700 0.020 0.000 2.550 135 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 135 N C 1.777 177.314 175.510 0.045 0.000 1.110 135 N CA 0.784 53.858 53.050 0.040 0.000 0.912 135 N CB -0.070 38.439 38.487 0.037 0.000 0.968 135 N HN 0.539 nan 8.380 nan 0.000 0.448 136 I N -2.882 117.718 120.570 0.050 0.000 2.830 136 I HA -0.043 4.127 4.170 -0.000 0.000 0.263 136 I C 0.845 177.065 176.117 0.172 0.000 1.230 136 I CA 0.955 62.305 61.300 0.084 0.000 1.480 136 I CB -0.091 37.951 38.000 0.070 0.000 1.095 136 I HN -0.129 nan 8.210 nan 0.000 0.455 137 L N 0.820 122.135 121.223 0.153 0.000 2.607 137 L HA 0.140 4.480 4.340 -0.000 0.000 0.228 137 L C 2.195 179.173 176.870 0.180 0.000 1.123 137 L CA 0.504 55.496 54.840 0.253 0.000 0.890 137 L CB -0.401 41.730 42.059 0.121 0.000 1.103 137 L HN 0.134 nan 8.230 nan 0.000 0.468 138 T N 0.522 115.122 114.554 0.078 0.000 2.665 138 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 138 T C -0.478 174.191 174.700 -0.052 0.000 1.035 138 T CA 1.620 63.735 62.100 0.026 0.000 1.151 138 T CB -0.941 67.940 68.868 0.021 0.000 0.862 138 T HN 0.211 nan 8.240 nan 0.000 0.438 139 P HA 0.003 nan 4.420 nan 0.000 0.230 139 P C 0.128 177.163 177.300 -0.442 0.000 1.158 139 P CA 0.836 63.712 63.100 -0.373 0.000 0.769 139 P CB -0.231 31.125 31.700 -0.574 0.000 0.807 140 Y N -1.248 119.047 120.300 -0.009 0.000 2.524 140 Y HA 0.241 4.791 4.550 -0.000 0.000 0.266 140 Y C 1.120 177.005 175.900 -0.024 0.000 1.180 140 Y CA -0.419 57.672 58.100 -0.016 0.000 1.244 140 Y CB -0.130 38.318 38.460 -0.020 0.000 1.125 140 Y HN -0.224 nan 8.280 nan 0.000 0.524 141 R N 1.155 121.691 120.500 0.061 0.000 2.500 141 R HA 0.104 4.444 4.340 -0.000 0.000 0.277 141 R C 0.295 176.607 176.300 0.020 0.000 1.026 141 R CA -0.051 56.065 56.100 0.026 0.000 1.058 141 R CB 0.711 31.015 30.300 0.007 0.000 1.078 141 R HN 0.221 nan 8.270 nan 0.000 0.509 142 D N 0.072 120.481 120.400 0.015 0.000 2.350 142 D HA -0.094 4.546 4.640 -0.000 0.000 0.213 142 D C 0.411 176.728 176.300 0.028 0.000 1.031 142 D CA 0.397 54.408 54.000 0.019 0.000 0.861 142 D CB 0.119 40.928 40.800 0.015 0.000 0.926 142 D HN 0.556 nan 8.370 nan 0.000 0.520 143 D N -1.135 119.289 120.400 0.040 0.000 2.398 143 D HA 0.187 4.827 4.640 -0.000 0.000 0.210 143 D C 1.733 178.077 176.300 0.072 0.000 1.094 143 D CA 0.252 54.291 54.000 0.065 0.000 0.839 143 D CB -0.187 40.675 40.800 0.105 0.000 0.963 143 D HN 0.167 nan 8.370 nan 0.000 0.506 144 G N 0.453 109.286 108.800 0.055 0.000 2.186 144 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.266 144 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.266 144 G C 0.226 175.173 174.900 0.078 0.000 0.982 144 G CA 0.685 45.815 45.100 0.050 0.000 0.670 144 G HN 0.475 nan 8.290 nan 0.000 0.533 145 K N 0.092 120.570 120.400 0.130 0.000 2.098 145 K HA 0.469 4.789 4.320 -0.000 0.000 0.257 145 K C 0.313 177.038 176.600 0.207 0.000 0.999 145 K CA -0.570 55.832 56.287 0.192 0.000 0.924 145 K CB 1.050 33.751 32.500 0.335 0.000 1.028 145 K HN 0.280 nan 8.250 nan 0.000 0.466 146 E N 0.054 120.373 120.200 0.199 0.000 2.289 146 E HA 0.060 4.410 4.350 -0.000 0.000 0.278 146 E C 0.939 177.708 176.600 0.282 0.000 1.032 146 E CA -0.164 56.340 56.400 0.174 0.000 0.854 146 E CB 1.023 30.792 29.700 0.115 0.000 1.046 146 E HN 0.757 nan 8.360 nan 0.000 0.409 147 G N 4.009 112.932 108.800 0.204 0.000 2.422 147 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 147 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 147 G C 1.202 176.261 174.900 0.265 0.000 1.146 147 G CA 0.331 45.554 45.100 0.205 0.000 0.769 147 G HN 0.523 nan 8.290 nan 0.000 0.547 148 L N 0.448 121.783 121.223 0.187 0.000 2.201 148 L HA 0.125 4.465 4.340 -0.000 0.000 0.212 148 L C 2.511 179.512 176.870 0.218 0.000 1.105 148 L CA 1.516 56.458 54.840 0.170 0.000 0.775 148 L CB -0.270 41.850 42.059 0.102 0.000 0.913 148 L HN 0.127 nan 8.230 nan 0.000 0.440 149 K N -1.487 119.025 120.400 0.187 0.000 2.439 149 K HA -0.077 4.243 4.320 -0.000 0.000 0.197 149 K C 1.459 178.022 176.600 -0.061 0.000 1.041 149 K CA 0.892 57.207 56.287 0.046 0.000 0.970 149 K CB -0.139 32.339 32.500 -0.037 0.000 0.773 149 K HN 0.280 nan 8.250 nan 0.000 0.479 150 F N -1.362 118.636 119.950 0.080 0.000 2.797 150 F HA 0.002 4.529 4.527 -0.000 0.000 0.302 150 F C 1.775 177.627 175.800 0.086 0.000 1.130 150 F CA 0.250 58.288 58.000 0.064 0.000 1.387 150 F CB 0.140 39.179 39.000 0.066 0.000 1.107 150 F HN 0.035 nan 8.300 nan 0.000 0.577 151 Y N -0.777 119.597 120.300 0.123 0.000 2.472 151 Y HA 0.235 4.785 4.550 -0.000 0.000 0.288 151 Y C 0.705 176.609 175.900 0.006 0.000 1.154 151 Y CA 0.670 58.807 58.100 0.061 0.000 1.238 151 Y CB 0.598 39.098 38.460 0.067 0.000 1.287 151 Y HN -0.200 nan 8.280 nan 0.000 0.524 152 T N 0.639 115.304 114.554 0.185 0.000 2.971 152 T HA 0.362 4.712 4.350 -0.000 0.000 0.304 152 T C -2.081 172.641 174.700 0.036 0.000 1.038 152 T CA -0.699 61.437 62.100 0.060 0.000 1.007 152 T CB 0.967 69.931 68.868 0.160 0.000 1.055 152 T HN 0.240 nan 8.240 nan 0.000 0.451 153 N N 4.913 123.584 118.700 -0.048 0.000 2.675 153 N HA 0.437 5.177 4.740 -0.000 0.000 0.254 153 N C -2.139 173.351 175.510 -0.034 0.000 1.224 153 N CA -1.828 51.204 53.050 -0.030 0.000 0.777 153 N CB 1.777 40.232 38.487 -0.053 0.000 1.256 153 N HN 0.308 nan 8.380 nan 0.000 0.531 154 P HA -0.132 nan 4.420 nan 0.000 0.218 154 P C 1.065 178.454 177.300 0.150 0.000 1.148 154 P CA 1.141 64.316 63.100 0.125 0.000 0.822 154 P CB 0.224 32.017 31.700 0.154 0.000 0.784 155 S N -2.488 113.280 115.700 0.114 0.000 2.603 155 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 155 S C 1.865 176.556 174.600 0.151 0.000 0.972 155 S CA 0.059 58.349 58.200 0.149 0.000 0.935 155 S CB -1.430 61.836 63.200 0.110 0.000 0.769 155 S HN 0.129 nan 8.310 nan 0.000 0.536 156 Y N 1.928 122.155 120.300 -0.123 0.000 2.165 156 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 156 Y C 1.536 177.355 175.900 -0.135 0.000 1.155 156 Y CA 1.734 59.703 58.100 -0.218 0.000 1.164 156 Y CB -0.540 37.655 38.460 -0.442 0.000 0.978 156 Y HN 0.277 nan 8.280 nan 0.000 0.513 157 F N -1.115 118.978 119.950 0.238 0.000 2.095 157 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 157 F C 2.280 178.166 175.800 0.143 0.000 1.104 157 F CA 1.794 59.890 58.000 0.161 0.000 1.232 157 F CB -1.490 37.596 39.000 0.144 0.000 0.987 157 F HN 0.139 nan 8.300 nan 0.000 0.475 158 F N 1.309 121.402 119.950 0.237 0.000 2.113 158 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 158 F C 2.132 178.040 175.800 0.181 0.000 1.103 158 F CA 1.650 59.782 58.000 0.219 0.000 1.248 158 F CB -0.565 38.532 39.000 0.162 0.000 0.999 158 F HN -0.147 nan 8.300 nan 0.000 0.475 159 D N 0.559 121.035 120.400 0.127 0.000 2.123 159 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 159 D C 2.223 178.404 176.300 -0.199 0.000 0.992 159 D CA 1.504 55.475 54.000 -0.049 0.000 0.833 159 D CB -0.497 40.279 40.800 -0.039 0.000 0.954 159 D HN 0.275 nan 8.370 nan 0.000 0.455 160 L N -0.822 120.251 121.223 -0.249 0.000 2.109 160 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 160 L C 2.046 178.845 176.870 -0.118 0.000 1.086 160 L CA 0.883 55.574 54.840 -0.249 0.000 0.760 160 L CB -0.373 41.458 42.059 -0.381 0.000 0.910 160 L HN 0.184 nan 8.230 nan 0.000 0.437 161 W N 0.672 121.832 121.300 -0.233 0.000 2.379 161 W HA -0.206 4.454 4.660 -0.000 0.000 0.307 161 W C 2.681 179.029 176.519 -0.285 0.000 1.200 161 W CA 1.908 59.131 57.345 -0.203 0.000 1.297 161 W CB -0.098 29.276 29.460 -0.144 0.000 1.140 161 W HN 0.006 nan 8.180 nan 0.000 0.507 162 K N 0.617 120.735 120.400 -0.469 0.000 2.044 162 K HA -0.320 4.000 4.320 -0.000 0.000 0.210 162 K C 2.147 178.468 176.600 -0.466 0.000 1.049 162 K CA 2.172 58.071 56.287 -0.647 0.000 0.927 162 K CB -0.658 31.445 32.500 -0.662 0.000 0.713 162 K HN 0.345 nan 8.250 nan 0.000 0.443 163 E N 0.790 120.793 120.200 -0.328 0.000 2.051 163 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 163 E C 2.078 178.532 176.600 -0.243 0.000 0.991 163 E CA 1.411 57.670 56.400 -0.236 0.000 0.799 163 E CB -0.030 29.561 29.700 -0.182 0.000 0.748 163 E HN 0.252 nan 8.360 nan 0.000 0.449 164 K N -0.253 119.986 120.400 -0.269 0.000 2.057 164 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 164 K C 2.225 178.643 176.600 -0.304 0.000 1.049 164 K CA 1.495 57.639 56.287 -0.239 0.000 0.931 164 K CB -0.017 32.368 32.500 -0.191 0.000 0.714 164 K HN 0.172 nan 8.250 nan 0.000 0.440 165 M N 0.601 119.902 119.600 -0.497 0.000 2.117 165 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 165 M C 2.193 178.307 176.300 -0.311 0.000 1.065 165 M CA 1.196 56.197 55.300 -0.497 0.000 1.114 165 M CB -0.859 31.245 32.600 -0.826 0.000 1.361 165 M HN 0.142 nan 8.290 nan 0.000 0.408 166 L N 0.075 121.128 121.223 -0.284 0.000 2.046 166 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 166 L C 2.607 179.393 176.870 -0.140 0.000 1.077 166 L CA 1.689 56.418 54.840 -0.186 0.000 0.747 166 L CB -1.014 40.947 42.059 -0.164 0.000 0.896 166 L HN 0.301 nan 8.230 nan 0.000 0.432 167 Q N -0.454 119.260 119.800 -0.142 0.000 2.083 167 Q HA -0.165 4.175 4.340 -0.000 0.000 0.198 167 Q C 1.776 177.719 176.000 -0.095 0.000 0.969 167 Q CA 1.560 57.300 55.803 -0.105 0.000 0.838 167 Q CB -0.162 28.518 28.738 -0.098 0.000 0.900 167 Q HN 0.405 nan 8.270 nan 0.000 0.436 168 D N -1.066 119.266 120.400 -0.113 0.000 2.178 168 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 168 D C 1.558 177.810 176.300 -0.081 0.000 0.974 168 D CA 1.552 55.496 54.000 -0.093 0.000 0.841 168 D CB -0.248 40.489 40.800 -0.105 0.000 0.953 168 D HN 0.277 nan 8.370 nan 0.000 0.478 169 T N 1.008 115.505 114.554 -0.095 0.000 2.708 169 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 169 T C 1.652 176.319 174.700 -0.057 0.000 1.037 169 T CA 0.951 63.007 62.100 -0.074 0.000 1.146 169 T CB -0.042 68.776 68.868 -0.084 0.000 0.865 169 T HN 0.111 nan 8.240 nan 0.000 0.435 170 E N 1.205 121.369 120.200 -0.060 0.000 2.150 170 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 170 E C 1.967 178.542 176.600 -0.041 0.000 0.985 170 E CA 0.934 57.306 56.400 -0.047 0.000 0.814 170 E CB -0.357 29.314 29.700 -0.048 0.000 0.752 170 E HN 0.470 nan 8.360 nan 0.000 0.466 171 D N 0.370 120.742 120.400 -0.045 0.000 2.144 171 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 171 D C 1.888 178.166 176.300 -0.036 0.000 0.978 171 D CA 1.023 55.000 54.000 -0.039 0.000 0.833 171 D CB 0.010 40.785 40.800 -0.041 0.000 0.961 171 D HN -0.025 nan 8.370 nan 0.000 0.470 172 K N 0.655 121.032 120.400 -0.039 0.000 2.116 172 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 172 K C 1.925 178.505 176.600 -0.032 0.000 1.052 172 K CA 0.619 56.884 56.287 -0.037 0.000 0.952 172 K CB 0.032 32.508 32.500 -0.040 0.000 0.729 172 K HN -0.093 nan 8.250 nan 0.000 0.446 173 R N 0.342 120.824 120.500 -0.030 0.000 2.081 173 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 173 R C 0.382 176.669 176.300 -0.022 0.000 1.131 173 R CA 1.288 57.374 56.100 -0.024 0.000 0.960 173 R CB 0.110 30.396 30.300 -0.023 0.000 0.856 173 R HN -0.076 nan 8.270 nan 0.000 0.436 174 K N 0.341 120.726 120.400 -0.024 0.000 2.684 174 K HA 0.017 4.337 4.320 -0.000 0.000 0.215 174 K C 0.256 176.843 176.600 -0.022 0.000 1.073 174 K CA 0.218 56.492 56.287 -0.021 0.000 1.197 174 K CB 1.235 33.722 32.500 -0.021 0.000 0.955 174 K HN 0.184 nan 8.250 nan 0.000 0.473 175 E N 0.661 120.847 120.200 -0.024 0.000 2.444 175 E HA 0.105 4.455 4.350 -0.000 0.000 0.209 175 E C 1.186 177.772 176.600 -0.024 0.000 0.806 175 E CA 0.590 56.975 56.400 -0.024 0.000 1.240 175 E CB 0.380 30.063 29.700 -0.027 0.000 1.238 175 E HN -0.010 nan 8.360 nan 0.000 0.591 176 K N 0.341 120.726 120.400 -0.025 0.000 2.097 176 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 176 K C 2.056 178.645 176.600 -0.018 0.000 1.050 176 K CA 1.163 57.435 56.287 -0.024 0.000 0.938 176 K CB 0.025 32.510 32.500 -0.025 0.000 0.718 176 K HN 0.015 nan 8.250 nan 0.000 0.442 177 R N 0.499 120.989 120.500 -0.017 0.000 2.148 177 R HA -0.056 4.284 4.340 -0.000 0.000 0.223 177 R C 2.055 178.347 176.300 -0.013 0.000 1.088 177 R CA 0.886 56.978 56.100 -0.013 0.000 0.985 177 R CB -0.010 30.283 30.300 -0.013 0.000 0.880 177 R HN -0.073 nan 8.270 nan 0.000 0.451 178 K N 0.723 121.114 120.400 -0.015 0.000 2.097 178 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 178 K C 1.995 178.587 176.600 -0.014 0.000 1.050 178 K CA 1.238 57.516 56.287 -0.014 0.000 0.938 178 K CB 0.072 32.563 32.500 -0.015 0.000 0.718 178 K HN 0.101 nan 8.250 nan 0.000 0.442 179 Q N -0.401 119.389 119.800 -0.015 0.000 2.212 179 Q HA -0.083 4.257 4.340 -0.000 0.000 0.199 179 Q C 1.582 177.574 176.000 -0.013 0.000 0.950 179 Q CA 1.067 56.861 55.803 -0.015 0.000 0.863 179 Q CB 0.176 28.903 28.738 -0.018 0.000 0.944 179 Q HN -0.029 nan 8.270 nan 0.000 0.465 180 K N 0.215 120.607 120.400 -0.013 0.000 2.155 180 K HA -0.167 4.153 4.320 -0.000 0.000 0.203 180 K C 1.906 178.500 176.600 -0.009 0.000 1.052 180 K CA 1.220 57.501 56.287 -0.010 0.000 0.948 180 K CB 0.092 32.586 32.500 -0.010 0.000 0.728 180 K HN 0.022 nan 8.250 nan 0.000 0.448 181 Q N 0.766 120.560 119.800 -0.009 0.000 2.096 181 Q HA 0.040 4.380 4.340 -0.000 0.000 0.197 181 Q C 0.108 176.103 176.000 -0.007 0.000 0.964 181 Q CA 1.481 57.279 55.803 -0.008 0.000 0.838 181 Q CB 0.316 29.050 28.738 -0.008 0.000 0.906 181 Q HN 0.066 nan 8.270 nan 0.000 0.444 182 K N 0.362 120.757 120.400 -0.008 0.000 3.165 182 K HA 0.140 4.460 4.320 -0.000 0.000 0.259 182 K C -0.297 176.299 176.600 -0.008 0.000 1.282 182 K CA 0.027 56.309 56.287 -0.008 0.000 1.259 182 K CB 0.165 32.660 32.500 -0.008 0.000 1.546 182 K HN 0.117 nan 8.250 nan 0.000 0.384 183 N N -0.277 118.419 118.700 -0.007 0.000 2.951 183 N HA 0.254 4.994 4.740 -0.000 0.000 0.319 183 N C -0.694 174.812 175.510 -0.005 0.000 0.803 183 N CA 0.209 53.255 53.050 -0.007 0.000 1.448 183 N CB 0.690 39.172 38.487 -0.008 0.000 1.136 183 N HN 0.026 nan 8.380 nan 0.000 1.433 217 A N 1.432 124.252 122.820 0.001 0.000 2.411 217 A HA 0.148 4.468 4.320 -0.000 0.000 0.251 217 A C 1.620 179.204 177.584 0.001 0.000 1.317 217 A CA 0.157 52.194 52.037 0.001 0.000 0.904 217 A CB -0.527 18.474 19.000 0.001 0.000 0.993 217 A HN 0.273 nan 8.150 nan 0.000 0.504 218 R N -0.471 120.030 120.500 0.001 0.000 2.175 218 R HA 0.124 4.464 4.340 -0.000 0.000 0.202 218 R C 0.320 176.620 176.300 0.001 0.000 1.018 218 R CA 1.048 57.149 56.100 0.000 0.000 1.029 218 R CB -0.202 30.099 30.300 0.000 0.000 0.959 218 R HN 0.420 nan 8.270 nan 0.000 0.480 219 S N -0.266 115.435 115.700 0.001 0.000 2.571 219 S HA 0.267 4.737 4.470 -0.000 0.000 0.284 219 S C 0.242 174.842 174.600 0.001 0.000 1.128 219 S CA -0.981 57.220 58.200 0.001 0.000 0.970 219 S CB 2.388 65.588 63.200 0.001 0.000 1.039 219 S HN -0.050 nan 8.310 nan 0.000 0.485 220 V N 3.272 123.186 119.914 0.001 0.000 2.970 220 V HA -0.022 4.098 4.120 -0.000 0.000 0.260 220 V C 1.778 177.873 176.094 0.001 0.000 1.100 220 V CA 1.471 63.771 62.300 0.001 0.000 1.122 220 V CB -0.416 31.408 31.823 0.001 0.000 0.721 220 V HN 0.880 nan 8.190 nan 0.000 0.483 221 L N -0.526 120.698 121.223 0.001 0.000 2.093 221 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 221 L C 2.122 178.994 176.870 0.002 0.000 1.085 221 L CA 1.882 56.723 54.840 0.002 0.000 0.755 221 L CB -0.441 41.619 42.059 0.002 0.000 0.904 221 L HN 0.260 nan 8.230 nan 0.000 0.435 222 L N -0.636 120.588 121.223 0.002 0.000 2.042 222 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 222 L C 2.589 179.460 176.870 0.002 0.000 1.076 222 L CA 1.596 56.437 54.840 0.002 0.000 0.749 222 L CB -0.437 41.623 42.059 0.001 0.000 0.893 222 L HN 0.342 nan 8.230 nan 0.000 0.432 223 E N 0.158 120.359 120.200 0.002 0.000 2.077 223 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 223 E C 2.096 178.698 176.600 0.002 0.000 0.989 223 E CA 1.476 57.877 56.400 0.002 0.000 0.800 223 E CB -0.134 29.567 29.700 0.002 0.000 0.746 223 E HN 0.391 nan 8.360 nan 0.000 0.452 224 A N 0.221 123.042 122.820 0.002 0.000 1.933 224 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 224 A C 2.269 179.855 177.584 0.003 0.000 1.175 224 A CA 1.557 53.596 52.037 0.003 0.000 0.628 224 A CB -0.638 18.364 19.000 0.003 0.000 0.814 224 A HN 0.352 nan 8.150 nan 0.000 0.444 225 I N -1.570 119.002 120.570 0.003 0.000 2.333 225 I HA -0.142 4.028 4.170 -0.000 0.000 0.246 225 I C 2.636 178.755 176.117 0.003 0.000 1.106 225 I CA 1.103 62.404 61.300 0.003 0.000 1.411 225 I CB -0.328 37.673 38.000 0.003 0.000 1.082 225 I HN 0.297 nan 8.210 nan 0.000 0.420 226 R N 1.373 121.874 120.500 0.002 0.000 2.073 226 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 226 R C 2.159 178.460 176.300 0.002 0.000 1.134 226 R CA 1.359 57.460 56.100 0.002 0.000 0.952 226 R CB 0.053 30.354 30.300 0.002 0.000 0.850 226 R HN 0.167 nan 8.270 nan 0.000 0.433 227 K N -0.675 119.726 120.400 0.002 0.000 2.217 227 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 227 K C 1.921 178.522 176.600 0.003 0.000 1.051 227 K CA 1.121 57.410 56.287 0.002 0.000 0.952 227 K CB -0.237 32.264 32.500 0.002 0.000 0.736 227 K HN 0.356 nan 8.250 nan 0.000 0.453 228 G N 1.186 109.987 108.800 0.003 0.000 2.443 228 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 228 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 228 G C 1.609 176.510 174.900 0.003 0.000 1.131 228 G CA 0.266 45.368 45.100 0.004 0.000 0.775 228 G HN 0.179 nan 8.290 nan 0.000 0.547 229 I N -0.346 120.225 120.570 0.002 0.000 2.333 229 I HA -0.081 4.089 4.170 -0.000 0.000 0.246 229 I C 2.843 178.960 176.117 0.001 0.000 1.106 229 I CA 0.712 62.013 61.300 0.001 0.000 1.411 229 I CB -0.072 37.929 38.000 0.001 0.000 1.082 229 I HN 0.060 nan 8.210 nan 0.000 0.420 230 Q N 0.474 120.274 119.800 0.001 0.000 2.170 230 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 230 Q C 1.610 177.610 176.000 0.000 0.000 0.976 230 Q CA 1.331 57.135 55.803 0.000 0.000 0.858 230 Q CB -0.189 28.549 28.738 0.001 0.000 0.907 230 Q HN 0.325 nan 8.270 nan 0.000 0.433 231 L N -0.207 121.017 121.223 0.001 0.000 2.660 231 L HA 0.079 4.419 4.340 -0.000 0.000 0.238 231 L C 1.245 178.115 176.870 -0.000 0.000 1.161 231 L CA 0.874 55.715 54.840 0.000 0.000 0.937 231 L CB 0.052 42.112 42.059 0.002 0.000 1.122 231 L HN 0.044 nan 8.230 nan 0.000 0.435 232 R N -2.072 118.428 120.500 -0.001 0.000 2.576 232 R HA 0.123 4.463 4.340 -0.000 0.000 0.237 232 R C 1.729 178.028 176.300 -0.003 0.000 0.917 232 R CA -0.027 56.072 56.100 -0.002 0.000 1.002 232 R CB 0.594 30.894 30.300 -0.001 0.000 1.428 232 R HN 0.119 nan 8.270 nan 0.000 0.603 233 K N 0.724 121.123 120.400 -0.002 0.000 2.121 233 K HA 0.061 4.381 4.320 -0.000 0.000 0.203 233 K C 1.730 178.329 176.600 -0.002 0.000 1.041 233 K CA 0.797 57.083 56.287 -0.002 0.000 0.969 233 K CB 0.382 32.882 32.500 -0.001 0.000 0.799 233 K HN -0.112 nan 8.250 nan 0.000 0.456 234 V N 1.278 121.191 119.914 -0.002 0.000 2.346 234 V HA -0.103 4.017 4.120 -0.000 0.000 0.244 234 V C 0.898 176.991 176.094 -0.002 0.000 1.037 234 V CA 1.199 63.498 62.300 -0.002 0.000 1.029 234 V CB -0.285 31.538 31.823 -0.001 0.000 0.663 234 V HN 0.315 nan 8.190 nan 0.000 0.454 235 E N 0.554 120.752 120.200 -0.003 0.000 1.852 235 E HA 0.081 4.431 4.350 -0.000 0.000 0.276 235 E C 0.729 177.325 176.600 -0.005 0.000 1.163 235 E CA 0.232 56.630 56.400 -0.004 0.000 1.117 235 E CB -0.123 29.576 29.700 -0.003 0.000 1.124 235 E HN 0.595 nan 8.360 nan 0.000 0.458 236 E N 2.619 122.816 120.200 -0.006 0.000 3.701 236 E HA 0.042 4.392 4.350 -0.000 0.000 0.206 236 E C -0.008 176.587 176.600 -0.008 0.000 1.229 236 E CA -0.082 56.314 56.400 -0.007 0.000 1.573 236 E CB 0.199 29.896 29.700 -0.006 0.000 1.449 236 E HN 0.313 nan 8.360 nan 0.000 0.618 237 Q N 1.723 121.519 119.800 -0.006 0.000 2.834 237 Q HA 0.290 4.630 4.340 -0.000 0.000 0.271 237 Q C -0.853 175.144 176.000 -0.005 0.000 1.196 237 Q CA -0.218 55.582 55.803 -0.006 0.000 1.063 237 Q CB 0.505 29.240 28.738 -0.004 0.000 1.265 237 Q HN 0.057 nan 8.270 nan 0.000 0.526 249 N N 2.517 121.313 118.700 0.160 0.000 2.451 249 N HA 0.143 4.883 4.740 -0.000 0.000 0.264 249 N C -1.297 174.396 175.510 0.305 0.000 1.167 249 N CA -0.247 52.993 53.050 0.316 0.000 0.898 249 N CB 0.514 39.167 38.487 0.278 0.000 1.176 249 N HN 0.351 nan 8.380 nan 0.000 0.507 250 D N -0.014 120.528 120.400 0.236 0.000 2.198 250 D HA 0.104 4.744 4.640 -0.000 0.000 0.245 250 D C 1.244 177.729 176.300 0.308 0.000 1.079 250 D CA -0.330 53.788 54.000 0.197 0.000 0.854 250 D CB 1.957 42.826 40.800 0.114 0.000 1.148 250 D HN -0.170 nan 8.370 nan 0.000 0.456 251 V N 4.304 124.412 119.914 0.323 0.000 2.287 251 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 251 V C 2.439 178.726 176.094 0.321 0.000 1.053 251 V CA 2.386 64.921 62.300 0.391 0.000 1.027 251 V CB -0.752 31.159 31.823 0.146 0.000 0.646 251 V HN 0.755 nan 8.190 nan 0.000 0.447 252 A N -0.189 122.742 122.820 0.185 0.000 1.865 252 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 252 A C 2.408 180.072 177.584 0.133 0.000 1.191 252 A CA 2.761 54.880 52.037 0.137 0.000 0.623 252 A CB -1.212 17.838 19.000 0.084 0.000 0.826 252 A HN 0.517 nan 8.150 nan 0.000 0.444 253 T N 0.465 115.093 114.554 0.123 0.000 2.665 253 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 253 T C 1.803 176.559 174.700 0.093 0.000 1.035 253 T CA 1.753 63.909 62.100 0.094 0.000 1.151 253 T CB -0.506 68.414 68.868 0.086 0.000 0.862 253 T HN 0.426 nan 8.240 nan 0.000 0.438 254 I N 0.439 121.091 120.570 0.137 0.000 2.226 254 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 254 I C 2.339 178.478 176.117 0.037 0.000 1.100 254 I CA 1.145 62.479 61.300 0.056 0.000 1.374 254 I CB -0.353 37.664 38.000 0.028 0.000 1.057 254 I HN 0.179 nan 8.210 nan 0.000 0.413 255 L N -0.255 121.068 121.223 0.168 0.000 2.093 255 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 255 L C 2.676 179.598 176.870 0.088 0.000 1.085 255 L CA 1.081 56.014 54.840 0.156 0.000 0.755 255 L CB -0.343 41.858 42.059 0.236 0.000 0.904 255 L HN 0.194 nan 8.230 nan 0.000 0.435 256 S N -0.443 115.303 115.700 0.076 0.000 2.356 256 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 256 S C 2.000 176.622 174.600 0.036 0.000 1.032 256 S CA 1.151 59.381 58.200 0.049 0.000 1.005 256 S CB -0.214 63.009 63.200 0.038 0.000 0.867 256 S HN 0.364 nan 8.310 nan 0.000 0.449 257 R N 0.670 121.183 120.500 0.022 0.000 2.091 257 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 257 R C 2.544 178.845 176.300 0.000 0.000 1.136 257 R CA 1.386 57.489 56.100 0.005 0.000 0.959 257 R CB -0.276 30.016 30.300 -0.014 0.000 0.856 257 R HN 0.163 nan 8.270 nan 0.000 0.437 258 R N 1.358 121.849 120.500 -0.014 0.000 2.096 258 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 258 R C 1.887 178.203 176.300 0.026 0.000 1.127 258 R CA 1.432 57.519 56.100 -0.022 0.000 0.968 258 R CB -0.393 29.873 30.300 -0.057 0.000 0.861 258 R HN 0.220 nan 8.270 nan 0.000 0.440 259 I N 0.040 120.649 120.570 0.065 0.000 2.333 259 I HA -0.053 4.117 4.170 -0.000 0.000 0.246 259 I C 2.214 178.454 176.117 0.204 0.000 1.106 259 I CA 1.000 62.380 61.300 0.134 0.000 1.411 259 I CB -0.381 37.703 38.000 0.140 0.000 1.082 259 I HN 0.245 nan 8.210 nan 0.000 0.420 260 A N 0.398 123.294 122.820 0.127 0.000 2.076 260 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 260 A C 2.371 180.038 177.584 0.139 0.000 1.160 260 A CA 1.457 53.569 52.037 0.124 0.000 0.653 260 A CB -0.784 18.245 19.000 0.048 0.000 0.801 260 A HN 0.274 nan 8.150 nan 0.000 0.455 261 V N 0.117 120.085 119.914 0.090 0.000 2.719 261 V HA -0.152 3.968 4.120 -0.000 0.000 0.252 261 V C 1.831 177.946 176.094 0.035 0.000 1.065 261 V CA 1.665 63.993 62.300 0.048 0.000 1.086 261 V CB -0.600 31.229 31.823 0.010 0.000 0.700 261 V HN 0.617 nan 8.190 nan 0.000 0.467 262 E N -1.460 118.761 120.200 0.034 0.000 2.485 262 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 262 E C 0.878 177.286 176.600 -0.321 0.000 1.098 262 E CA 0.572 56.897 56.400 -0.126 0.000 0.878 262 E CB 0.099 29.694 29.700 -0.175 0.000 0.939 262 E HN 0.749 nan 8.360 nan 0.000 0.503 263 Y N -1.225 119.071 120.300 -0.006 0.000 2.652 263 Y HA 0.168 4.718 4.550 -0.000 0.000 0.274 263 Y C 1.265 177.163 175.900 -0.005 0.000 1.148 263 Y CA -0.165 57.932 58.100 -0.004 0.000 1.219 263 Y CB 0.811 39.270 38.460 -0.002 0.000 1.337 263 Y HN -0.167 nan 8.280 nan 0.000 0.490 264 S N 0.000 115.787 115.700 0.144 0.000 2.498 264 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 264 S CA 0.000 58.245 58.200 0.075 0.000 1.107 264 S CB 0.000 63.237 63.200 0.062 0.000 0.593 264 S HN 0.000 nan 8.310 nan 0.000 0.517