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 1vkx_1_A DATA FIRST_RESID 19 DATA SEQUENCE AYVEIIEQPK QRGMRFRYKC EGRSAGSIPG ERSTDTTKTH PTIKINGYTG DATA SEQUENCE PGTVRISLVT KDPPHRPHPH ELVGKDCRDG YYEADLCPDR SIHSFQNLGI DATA SEQUENCE QCVKKRDLEQ AISQRIQTNN NPFHVPIEEQ RGDYDLNAVR LCFQVTVRDP DATA SEQUENCE AGRPLLLTPV LSHPIFDNRA PNTAELKICR VNRNSGSCLG GDEIFLLCDK DATA SEQUENCE VQKEDIEVYF TGPGWEARGS FSQADVHRQV AIVFRTPPYA DPSLQAPVRV DATA SEQUENCE SMQLRRPSDR ELSEPMEFQY LPD 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.682 177.584 0.164 0.000 1.274 19 A CA 0.000 52.108 52.037 0.118 0.000 0.836 19 A CB 0.000 19.039 19.000 0.066 0.000 0.831 20 Y N 0.391 120.700 120.300 0.015 0.000 2.479 20 Y HA 0.731 5.281 4.550 0.000 0.000 0.338 20 Y C -0.788 175.105 175.900 -0.013 0.000 1.055 20 Y CA -1.460 56.639 58.100 -0.003 0.000 1.023 20 Y CB 0.880 39.341 38.460 0.001 0.000 1.287 20 Y HN 0.506 nan 8.280 nan 0.000 0.447 21 V N 3.335 123.304 119.914 0.092 0.000 2.775 21 V HA 0.415 4.536 4.120 0.000 0.000 0.299 21 V C -0.106 176.014 176.094 0.043 0.000 1.062 21 V CA -0.326 61.967 62.300 -0.011 0.000 1.063 21 V CB 1.280 33.098 31.823 -0.009 0.000 0.994 21 V HN 0.907 nan 8.190 nan 0.000 0.483 22 E N 2.812 122.971 120.200 -0.069 0.000 2.354 22 E HA 0.376 4.727 4.350 0.000 0.000 0.283 22 E C -1.685 174.821 176.600 -0.156 0.000 0.938 22 E CA -0.770 55.608 56.400 -0.038 0.000 0.777 22 E CB 1.918 31.642 29.700 0.040 0.000 1.222 22 E HN 0.626 nan 8.360 nan 0.000 0.423 23 I N 6.813 127.282 120.570 -0.169 0.000 2.308 23 I HA 0.159 4.330 4.170 0.000 0.000 0.293 23 I C 1.437 177.470 176.117 -0.140 0.000 1.078 23 I CA -0.134 61.024 61.300 -0.237 0.000 1.292 23 I CB 0.496 38.360 38.000 -0.226 0.000 1.423 23 I HN 0.602 nan 8.210 nan 0.000 0.493 24 I N 2.511 123.001 120.570 -0.133 0.000 3.735 24 I HA 0.263 4.434 4.170 0.000 0.000 0.310 24 I C 0.151 176.236 176.117 -0.054 0.000 1.270 24 I CA 0.544 61.798 61.300 -0.076 0.000 1.207 24 I CB 0.125 38.084 38.000 -0.068 0.000 1.013 24 I HN 0.554 nan 8.210 nan 0.000 0.452 25 E N 1.593 121.758 120.200 -0.059 0.000 2.539 25 E HA 0.214 4.564 4.350 0.000 0.000 0.332 25 E C -1.154 175.453 176.600 0.011 0.000 0.910 25 E CA -0.438 55.952 56.400 -0.016 0.000 0.785 25 E CB 0.948 30.641 29.700 -0.012 0.000 1.406 25 E HN 0.213 nan 8.360 nan 0.000 0.391 26 Q N 3.975 123.797 119.800 0.036 0.000 2.382 26 Q HA 0.376 4.716 4.340 0.000 0.000 0.229 26 Q C -2.032 174.031 176.000 0.105 0.000 1.006 26 Q CA -1.740 54.108 55.803 0.074 0.000 0.916 26 Q CB 0.592 29.399 28.738 0.115 0.000 1.235 26 Q HN 0.468 nan 8.270 nan 0.000 0.512 27 P HA 0.079 nan 4.420 nan 0.000 0.280 27 P C -0.615 176.743 177.300 0.096 0.000 1.244 27 P CA -0.219 62.943 63.100 0.103 0.000 0.784 27 P CB 0.588 32.337 31.700 0.083 0.000 0.913 28 K N 3.583 124.034 120.400 0.084 0.000 2.160 28 K HA -0.115 4.205 4.320 0.000 0.000 0.263 28 K C 1.420 178.082 176.600 0.102 0.000 1.120 28 K CA 0.181 56.519 56.287 0.085 0.000 1.115 28 K CB -0.143 32.399 32.500 0.069 0.000 0.971 28 K HN 0.420 nan 8.250 nan 0.000 0.400 29 Q N 3.518 123.383 119.800 0.108 0.000 1.554 29 Q HA -0.236 4.105 4.340 0.000 0.000 0.499 29 Q C -0.152 175.978 176.000 0.217 0.000 1.014 29 Q CA 1.684 57.560 55.803 0.122 0.000 0.872 29 Q CB 0.077 28.896 28.738 0.136 0.000 0.949 29 Q HN 0.551 nan 8.270 nan 0.000 0.377 30 R N -1.106 119.560 120.500 0.275 0.000 2.491 30 R HA 0.239 4.580 4.340 0.000 0.000 0.283 30 R C 0.345 176.727 176.300 0.137 0.000 1.072 30 R CA 0.753 57.000 56.100 0.245 0.000 1.048 30 R CB 0.763 31.162 30.300 0.165 0.000 0.983 30 R HN 0.788 nan 8.270 nan 0.000 0.450 31 G N 1.882 110.750 108.800 0.113 0.000 2.480 31 G HA2 -0.200 3.760 3.960 0.000 0.000 0.193 31 G HA3 -0.200 3.760 3.960 0.000 0.000 0.193 31 G C 0.010 174.960 174.900 0.083 0.000 1.004 31 G CA -0.624 44.522 45.100 0.077 0.000 0.696 31 G HN 0.478 nan 8.290 nan 0.000 0.478 32 M N 2.048 121.722 119.600 0.124 0.000 2.277 32 M HA 0.498 4.978 4.480 0.000 0.000 0.350 32 M C 0.494 176.882 176.300 0.146 0.000 1.180 32 M CA -0.733 54.653 55.300 0.143 0.000 1.103 32 M CB 0.977 33.687 32.600 0.184 0.000 1.577 32 M HN 0.365 nan 8.290 nan 0.000 0.459 33 R N 3.947 124.519 120.500 0.121 0.000 2.246 33 R HA 0.375 4.716 4.340 0.000 0.000 0.332 33 R C -1.381 175.033 176.300 0.189 0.000 0.974 33 R CA -0.659 55.482 56.100 0.069 0.000 0.837 33 R CB 0.278 30.597 30.300 0.032 0.000 1.145 33 R HN 0.289 nan 8.270 nan 0.000 0.467 34 F N 2.326 122.240 119.950 -0.062 0.000 2.629 34 F HA 0.087 4.614 4.527 0.000 0.000 0.369 34 F C 1.049 176.757 175.800 -0.155 0.000 1.125 34 F CA -0.227 57.682 58.000 -0.152 0.000 1.330 34 F CB 0.048 38.874 39.000 -0.290 0.000 1.071 34 F HN 0.388 nan 8.300 nan 0.000 0.595 35 R N 2.487 123.015 120.500 0.047 0.000 2.460 35 R HA 0.304 4.644 4.340 0.000 0.000 0.303 35 R C -0.866 175.427 176.300 -0.011 0.000 0.968 35 R CA -0.981 55.148 56.100 0.049 0.000 0.889 35 R CB 1.122 31.461 30.300 0.065 0.000 1.123 35 R HN 0.431 nan 8.270 nan 0.000 0.455 36 Y N 1.087 121.389 120.300 0.002 0.000 2.357 36 Y HA -0.050 4.500 4.550 0.000 0.000 0.340 36 Y C 1.785 177.680 175.900 -0.008 0.000 1.260 36 Y CA 0.037 58.134 58.100 -0.005 0.000 1.425 36 Y CB 0.606 39.070 38.460 0.006 0.000 1.326 36 Y HN 0.487 nan 8.280 nan 0.000 0.580 37 K N 0.970 121.456 120.400 0.144 0.000 2.360 37 K HA -0.141 4.179 4.320 0.000 0.000 0.201 37 K C 1.257 177.901 176.600 0.073 0.000 1.046 37 K CA 1.474 57.804 56.287 0.073 0.000 0.945 37 K CB -0.611 31.919 32.500 0.049 0.000 0.750 37 K HN 0.790 nan 8.250 nan 0.000 0.464 38 C N 0.783 120.145 119.300 0.102 0.000 2.551 38 C HA 0.211 4.672 4.460 0.000 0.000 0.284 38 C C -0.475 174.539 174.990 0.041 0.000 1.329 38 C CA -0.918 58.131 59.018 0.052 0.000 1.683 38 C CB -1.559 26.193 27.740 0.020 0.000 1.730 38 C HN 0.315 nan 8.230 nan 0.000 0.591 39 E N 0.702 120.938 120.200 0.060 0.000 2.121 39 E HA 0.443 4.793 4.350 0.000 0.000 0.255 39 E C 1.135 177.756 176.600 0.034 0.000 0.906 39 E CA -0.179 56.248 56.400 0.046 0.000 0.745 39 E CB 0.949 30.689 29.700 0.067 0.000 1.155 39 E HN 0.420 nan 8.360 nan 0.000 0.424 40 G N 3.838 112.652 108.800 0.022 0.000 2.302 40 G HA2 -0.436 3.524 3.960 0.000 0.000 0.292 40 G HA3 -0.436 3.524 3.960 0.000 0.000 0.292 40 G C 0.383 175.292 174.900 0.015 0.000 1.005 40 G CA 1.092 46.202 45.100 0.016 0.000 0.708 40 G HN 0.651 nan 8.290 nan 0.000 0.527 41 R N -2.290 118.221 120.500 0.017 0.000 1.198 41 R HA -0.124 4.216 4.340 0.000 0.000 0.414 41 R C 1.279 177.586 176.300 0.011 0.000 1.352 41 R CA 0.695 56.802 56.100 0.012 0.000 1.314 41 R CB -1.262 29.041 30.300 0.005 0.000 3.677 41 R HN 1.231 nan 8.270 nan 0.000 0.487 42 S N 0.517 116.222 115.700 0.008 0.000 4.142 42 S HA -0.272 4.198 4.470 0.000 0.000 0.624 42 S C 0.252 174.863 174.600 0.017 0.000 1.892 42 S CA 1.322 59.527 58.200 0.009 0.000 4.236 42 S CB -1.222 61.983 63.200 0.008 0.000 0.204 42 S HN 2.430 nan 8.310 nan 0.000 0.486 43 A N 1.094 123.926 122.820 0.020 0.000 2.815 43 A HA 0.378 4.698 4.320 0.000 0.000 0.292 43 A C 1.578 179.181 177.584 0.032 0.000 1.457 43 A CA 1.508 53.561 52.037 0.026 0.000 0.735 43 A CB -1.999 17.018 19.000 0.029 0.000 1.056 43 A HN 2.910 nan 8.150 nan 0.000 0.474 44 G N -2.396 106.424 108.800 0.033 0.000 2.353 44 G HA2 0.590 4.551 3.960 0.000 0.000 0.615 44 G HA3 0.590 4.551 3.960 0.000 0.000 0.615 44 G C -0.205 174.720 174.900 0.042 0.000 1.280 44 G CA 0.541 45.668 45.100 0.044 0.000 1.000 44 G HN 2.776 nan 8.290 nan 0.000 0.516 45 S N -1.668 114.070 115.700 0.062 0.000 2.588 45 S HA 0.722 5.192 4.470 0.000 0.000 0.269 45 S C -0.457 174.199 174.600 0.093 0.000 1.157 45 S CA -0.703 57.536 58.200 0.064 0.000 0.824 45 S CB 1.363 64.598 63.200 0.058 0.000 1.126 45 S HN 1.240 nan 8.310 nan 0.000 0.464 46 I N 3.064 123.680 120.570 0.077 0.000 2.556 46 I HA 0.308 4.478 4.170 0.000 0.000 0.284 46 I C -1.906 174.297 176.117 0.143 0.000 1.114 46 I CA -1.314 60.035 61.300 0.081 0.000 1.418 46 I CB 0.827 38.852 38.000 0.042 0.000 1.394 46 I HN 0.538 nan 8.210 nan 0.000 0.552 47 P HA 0.330 nan 4.420 nan 0.000 0.288 47 P C -0.585 176.747 177.300 0.055 0.000 1.300 47 P CA -0.481 62.660 63.100 0.069 0.000 0.910 47 P CB 1.753 33.471 31.700 0.029 0.000 1.256 48 G N 0.080 108.888 108.800 0.013 0.000 2.425 48 G HA2 0.239 4.199 3.960 0.000 0.000 0.302 48 G HA3 0.239 4.199 3.960 0.000 0.000 0.302 48 G C 0.959 175.879 174.900 0.033 0.000 1.159 48 G CA -0.388 44.734 45.100 0.036 0.000 0.865 48 G HN 0.611 nan 8.290 nan 0.000 0.515 49 E N 1.109 121.344 120.200 0.059 0.000 2.164 49 E HA -0.279 4.072 4.350 0.000 0.000 0.233 49 E C 0.536 177.157 176.600 0.035 0.000 1.073 49 E CA 1.061 57.499 56.400 0.063 0.000 0.941 49 E CB -0.257 29.495 29.700 0.087 0.000 0.820 49 E HN 0.441 nan 8.360 nan 0.000 0.486 50 R N 0.908 121.421 120.500 0.022 0.000 2.248 50 R HA 0.429 4.769 4.340 0.000 0.000 0.328 50 R C -0.700 175.590 176.300 -0.017 0.000 1.067 50 R CA 0.101 56.204 56.100 0.005 0.000 0.924 50 R CB 1.368 31.669 30.300 0.003 0.000 1.013 50 R HN 0.156 nan 8.270 nan 0.000 0.454 51 S N 1.301 116.990 115.700 -0.018 0.000 2.578 51 S HA 0.516 4.987 4.470 0.000 0.000 0.272 51 S C -1.481 173.106 174.600 -0.021 0.000 1.145 51 S CA -0.560 57.617 58.200 -0.038 0.000 0.835 51 S CB 2.213 65.381 63.200 -0.054 0.000 1.104 51 S HN 0.527 nan 8.310 nan 0.000 0.458 52 T N 1.058 115.596 114.554 -0.027 0.000 3.003 52 T HA 0.255 4.605 4.350 0.000 0.000 0.354 52 T C 0.086 174.778 174.700 -0.014 0.000 1.651 52 T CA 0.100 62.192 62.100 -0.012 0.000 1.103 52 T CB 0.994 69.858 68.868 -0.007 0.000 1.450 52 T HN 0.824 nan 8.240 nan 0.000 0.484 53 D N 1.617 122.015 120.400 -0.003 0.000 2.228 53 D HA -0.153 4.487 4.640 0.000 0.000 0.203 53 D C 1.274 177.574 176.300 0.001 0.000 0.988 53 D CA 2.062 56.063 54.000 0.002 0.000 0.864 53 D CB -0.213 40.592 40.800 0.009 0.000 0.928 53 D HN 0.573 nan 8.370 nan 0.000 0.469 54 T N -0.313 114.240 114.554 -0.001 0.000 2.737 54 T HA -0.051 4.300 4.350 0.000 0.000 0.265 54 T C 1.089 175.787 174.700 -0.003 0.000 1.038 54 T CA 1.254 63.353 62.100 -0.000 0.000 1.144 54 T CB -0.188 68.680 68.868 -0.000 0.000 0.866 54 T HN 0.161 nan 8.240 nan 0.000 0.434 55 T N 3.690 118.238 114.554 -0.011 0.000 3.226 55 T HA 0.307 4.657 4.350 0.000 0.000 0.378 55 T C -0.209 174.467 174.700 -0.040 0.000 1.380 55 T CA -1.130 60.959 62.100 -0.018 0.000 1.396 55 T CB 0.987 69.845 68.868 -0.016 0.000 1.044 55 T HN 0.258 nan 8.240 nan 0.000 0.586 56 K N 1.272 121.641 120.400 -0.051 0.000 2.187 56 K HA 0.546 4.867 4.320 0.000 0.000 0.247 56 K C -0.373 176.096 176.600 -0.220 0.000 1.019 56 K CA -0.201 56.016 56.287 -0.118 0.000 0.893 56 K CB 0.136 32.579 32.500 -0.096 0.000 1.025 56 K HN 0.304 nan 8.250 nan 0.000 0.500 57 T N 0.182 114.495 114.554 -0.401 0.000 2.843 57 T HA 0.498 4.848 4.350 0.000 0.000 0.302 57 T C -1.434 172.782 174.700 -0.807 0.000 1.232 57 T CA -0.769 61.049 62.100 -0.469 0.000 1.009 57 T CB 1.099 69.856 68.868 -0.186 0.000 1.254 57 T HN 0.754 nan 8.240 nan 0.000 0.504 58 H N -0.673 118.409 119.070 0.019 0.000 2.996 58 H HA 0.449 5.005 4.556 0.000 0.000 0.368 58 H C -2.918 172.439 175.328 0.048 0.000 1.185 58 H CA -1.814 54.258 56.048 0.039 0.000 1.160 58 H CB 1.137 30.920 29.762 0.034 0.000 1.820 58 H HN 0.297 nan 8.280 nan 0.000 0.547 59 P HA -0.008 nan 4.420 nan 0.000 0.263 59 P C -0.720 176.688 177.300 0.181 0.000 1.175 59 P CA 0.559 63.801 63.100 0.236 0.000 0.761 59 P CB 0.490 32.422 31.700 0.387 0.000 0.794 60 T N 3.108 117.673 114.554 0.018 0.000 2.933 60 T HA 0.683 5.034 4.350 0.000 0.000 0.305 60 T C -0.182 174.351 174.700 -0.278 0.000 1.092 60 T CA -0.571 61.437 62.100 -0.154 0.000 1.008 60 T CB 0.887 69.672 68.868 -0.137 0.000 1.102 60 T HN 0.314 nan 8.240 nan 0.000 0.469 61 I N -0.859 119.501 120.570 -0.350 0.000 2.569 61 I HA 0.708 4.878 4.170 0.000 0.000 0.296 61 I C -0.595 175.361 176.117 -0.269 0.000 1.028 61 I CA -1.022 60.043 61.300 -0.391 0.000 1.082 61 I CB 2.142 39.839 38.000 -0.505 0.000 1.264 61 I HN 0.422 nan 8.210 nan 0.000 0.429 62 K N 7.182 127.467 120.400 -0.192 0.000 2.414 62 K HA 0.415 4.736 4.320 0.000 0.000 0.251 62 K C -0.559 175.957 176.600 -0.139 0.000 1.037 62 K CA -0.725 55.492 56.287 -0.117 0.000 0.980 62 K CB 0.725 33.170 32.500 -0.091 0.000 1.280 62 K HN 0.615 nan 8.250 nan 0.000 0.451 63 I N 3.193 123.716 120.570 -0.079 0.000 2.752 63 I HA -0.088 4.082 4.170 0.000 0.000 0.289 63 I C 0.111 176.144 176.117 -0.140 0.000 1.197 63 I CA 0.625 61.877 61.300 -0.080 0.000 1.432 63 I CB -0.317 37.723 38.000 0.067 0.000 1.359 63 I HN 0.632 nan 8.210 nan 0.000 0.571 64 N N 3.660 122.155 118.700 -0.341 0.000 2.362 64 N HA 0.514 5.254 4.740 0.000 0.000 0.298 64 N C 0.625 175.995 175.510 -0.235 0.000 1.048 64 N CA -0.156 52.637 53.050 -0.428 0.000 0.858 64 N CB 1.817 39.706 38.487 -0.996 0.000 1.218 64 N HN 0.878 nan 8.380 nan 0.000 0.488 65 G N 1.020 109.774 108.800 -0.075 0.000 2.149 65 G HA2 -0.281 3.679 3.960 0.000 0.000 0.235 65 G HA3 -0.281 3.679 3.960 0.000 0.000 0.235 65 G C -0.817 174.163 174.900 0.133 0.000 1.018 65 G CA 0.391 45.513 45.100 0.036 0.000 0.728 65 G HN 0.674 nan 8.290 nan 0.000 0.508 66 Y N -1.076 119.201 120.300 -0.038 0.000 2.661 66 Y HA 0.535 5.086 4.550 0.000 0.000 0.339 66 Y C -1.009 174.882 175.900 -0.015 0.000 1.186 66 Y CA -0.111 57.979 58.100 -0.016 0.000 1.137 66 Y CB 0.996 39.454 38.460 -0.003 0.000 1.354 66 Y HN 0.414 nan 8.280 nan 0.000 0.469 67 T N 3.220 117.499 114.554 -0.459 0.000 2.956 67 T HA 0.774 5.124 4.350 0.000 0.000 0.312 67 T C -0.557 173.846 174.700 -0.496 0.000 1.151 67 T CA 0.120 62.086 62.100 -0.224 0.000 1.024 67 T CB 1.605 70.369 68.868 -0.173 0.000 1.140 67 T HN 1.634 nan 8.240 nan 0.000 0.473 68 G N 3.499 112.284 108.800 -0.025 0.000 2.315 68 G HA2 0.196 4.156 3.960 0.000 0.000 0.296 68 G HA3 0.196 4.156 3.960 0.000 0.000 0.296 68 G C -3.209 171.853 174.900 0.270 0.000 1.289 68 G CA -0.900 44.227 45.100 0.044 0.000 0.996 68 G HN 0.655 nan 8.290 nan 0.000 0.487 69 P HA 0.522 nan 4.420 nan 0.000 0.271 69 P C 0.457 177.857 177.300 0.167 0.000 1.216 69 P CA 1.245 64.445 63.100 0.168 0.000 0.776 69 P CB 1.426 33.194 31.700 0.114 0.000 0.881 70 G N 1.457 110.320 108.800 0.105 0.000 2.325 70 G HA2 0.482 4.442 3.960 0.000 0.000 0.295 70 G HA3 0.482 4.442 3.960 0.000 0.000 0.295 70 G C -1.376 173.564 174.900 0.066 0.000 1.274 70 G CA -0.446 44.684 45.100 0.050 0.000 0.857 70 G HN 0.691 nan 8.290 nan 0.000 0.499 71 T N -2.503 112.079 114.554 0.046 0.000 2.863 71 T HA 0.637 4.987 4.350 0.000 0.000 0.285 71 T C -0.866 173.889 174.700 0.091 0.000 1.009 71 T CA -0.665 61.477 62.100 0.069 0.000 0.989 71 T CB 1.988 70.876 68.868 0.033 0.000 1.004 71 T HN 1.615 nan 8.240 nan 0.000 0.455 72 V N 3.095 123.107 119.914 0.163 0.000 2.225 72 V HA 0.510 4.630 4.120 0.000 0.000 0.264 72 V C 0.188 176.392 176.094 0.182 0.000 1.067 72 V CA -0.810 61.603 62.300 0.188 0.000 0.903 72 V CB -0.245 31.761 31.823 0.305 0.000 1.136 72 V HN 0.928 nan 8.190 nan 0.000 0.456 73 R N 4.934 125.485 120.500 0.085 0.000 2.438 73 R HA 0.562 4.903 4.340 0.000 0.000 0.287 73 R C -0.812 175.464 176.300 -0.040 0.000 1.077 73 R CA 0.248 56.376 56.100 0.047 0.000 1.034 73 R CB 0.578 30.849 30.300 -0.048 0.000 0.993 73 R HN 0.643 nan 8.270 nan 0.000 0.459 74 I N 2.195 122.729 120.570 -0.059 0.000 2.892 74 I HA 0.503 4.673 4.170 0.000 0.000 0.306 74 I C -0.620 175.412 176.117 -0.142 0.000 1.078 74 I CA -0.870 60.268 61.300 -0.270 0.000 1.032 74 I CB 2.318 39.982 38.000 -0.560 0.000 1.229 74 I HN 0.848 nan 8.210 nan 0.000 0.435 75 S N 3.897 119.473 115.700 -0.207 0.000 2.595 75 S HA 0.600 5.071 4.470 0.000 0.000 0.270 75 S C -1.661 172.856 174.600 -0.138 0.000 1.145 75 S CA -0.818 57.322 58.200 -0.100 0.000 0.825 75 S CB 1.212 64.376 63.200 -0.060 0.000 1.107 75 S HN 0.451 nan 8.310 nan 0.000 0.461 76 L N 2.317 123.483 121.223 -0.095 0.000 2.334 76 L HA 0.810 5.150 4.340 0.000 0.000 0.277 76 L C -0.114 176.761 176.870 0.009 0.000 1.075 76 L CA -0.714 54.065 54.840 -0.102 0.000 0.804 76 L CB 1.605 43.562 42.059 -0.169 0.000 1.174 76 L HN 0.702 nan 8.230 nan 0.000 0.438 77 V N -1.621 118.335 119.914 0.070 0.000 3.078 77 V HA 0.532 4.652 4.120 0.000 0.000 0.311 77 V C 0.110 176.365 176.094 0.267 0.000 1.138 77 V CA -0.904 61.521 62.300 0.209 0.000 1.007 77 V CB 1.457 33.461 31.823 0.301 0.000 1.045 77 V HN 0.677 nan 8.190 nan 0.000 0.432 78 T N 1.709 116.439 114.554 0.294 0.000 2.934 78 T HA -0.006 4.344 4.350 0.000 0.000 0.321 78 T C 1.055 175.857 174.700 0.171 0.000 1.080 78 T CA 0.998 63.233 62.100 0.225 0.000 1.132 78 T CB 0.300 69.208 68.868 0.068 0.000 1.039 78 T HN 0.990 nan 8.240 nan 0.000 0.543 79 K N 0.971 121.452 120.400 0.135 0.000 2.432 79 K HA -0.020 4.300 4.320 0.000 0.000 0.196 79 K C -0.379 176.209 176.600 -0.020 0.000 1.038 79 K CA 0.811 57.154 56.287 0.093 0.000 0.986 79 K CB 0.267 32.835 32.500 0.113 0.000 0.782 79 K HN 0.612 nan 8.250 nan 0.000 0.485 80 D N -1.155 119.142 120.400 -0.172 0.000 2.547 80 D HA 0.222 4.863 4.640 0.000 0.000 0.231 80 D C -2.149 173.845 176.300 -0.510 0.000 1.099 80 D CA -1.629 52.203 54.000 -0.280 0.000 0.901 80 D CB 1.901 42.623 40.800 -0.131 0.000 1.478 80 D HN -0.327 nan 8.370 nan 0.000 0.471 81 P HA -0.251 nan 4.420 nan 0.000 0.236 81 P C -2.189 174.884 177.300 -0.379 0.000 0.749 81 P CA 2.022 64.911 63.100 -0.352 0.000 1.077 81 P CB -0.962 30.630 31.700 -0.180 0.000 0.720 82 P HA 0.064 nan 4.420 nan 0.000 0.279 82 P C -0.645 176.536 177.300 -0.197 0.000 1.318 82 P CA 0.461 63.459 63.100 -0.170 0.000 0.819 82 P CB -0.151 31.484 31.700 -0.109 0.000 0.927 83 H N 4.929 123.917 119.070 -0.136 0.000 3.216 83 H HA 0.109 4.665 4.556 0.000 0.000 0.263 83 H C 0.704 176.096 175.328 0.106 0.000 1.601 83 H CA 0.140 56.139 56.048 -0.082 0.000 1.509 83 H CB 0.031 29.552 29.762 -0.400 0.000 1.759 83 H HN 0.261 nan 8.280 nan 0.000 0.533 84 R N 2.805 123.408 120.500 0.171 0.000 2.500 84 R HA 0.238 4.578 4.340 0.000 0.000 0.275 84 R C -2.457 173.983 176.300 0.234 0.000 1.051 84 R CA -1.938 54.277 56.100 0.192 0.000 1.088 84 R CB 0.088 30.498 30.300 0.183 0.000 1.063 84 R HN 0.301 nan 8.270 nan 0.000 0.511 85 P HA -0.069 nan 4.420 nan 0.000 0.271 85 P C -0.803 176.572 177.300 0.124 0.000 1.233 85 P CA 0.334 63.509 63.100 0.124 0.000 0.764 85 P CB 0.558 32.290 31.700 0.054 0.000 0.825 86 H N 7.017 126.087 119.070 -0.000 0.000 2.652 86 H HA 0.112 4.668 4.556 0.000 0.000 0.349 86 H C -1.259 173.894 175.328 -0.292 0.000 1.099 86 H CA -1.726 54.245 56.048 -0.128 0.000 1.417 86 H CB 1.058 30.780 29.762 -0.066 0.000 1.457 86 H HN 0.286 nan 8.280 nan 0.000 0.568 87 P HA -0.116 nan 4.420 nan 0.000 0.225 87 P C 0.235 177.574 177.300 0.064 0.000 1.148 87 P CA 0.845 63.828 63.100 -0.194 0.000 0.779 87 P CB 0.380 31.829 31.700 -0.417 0.000 0.780 88 H N 0.807 120.003 119.070 0.210 0.000 2.654 88 H HA 0.302 4.859 4.556 0.000 0.000 0.376 88 H C 0.581 175.847 175.328 -0.102 0.000 1.503 88 H CA 0.137 56.158 56.048 -0.045 0.000 1.464 88 H CB 0.239 29.868 29.762 -0.221 0.000 1.565 88 H HN 0.125 nan 8.280 nan 0.000 0.614 89 E N 0.358 120.563 120.200 0.009 0.000 2.272 89 E HA 0.303 4.653 4.350 0.000 0.000 0.269 89 E C -0.521 176.012 176.600 -0.112 0.000 0.877 89 E CA -0.635 55.730 56.400 -0.058 0.000 0.755 89 E CB 2.465 32.131 29.700 -0.056 0.000 1.192 89 E HN 0.234 nan 8.360 nan 0.000 0.422 90 L N 2.749 123.902 121.223 -0.116 0.000 2.371 90 L HA 0.439 4.779 4.340 0.000 0.000 0.272 90 L C -0.349 176.462 176.870 -0.098 0.000 1.124 90 L CA -0.527 54.240 54.840 -0.123 0.000 0.816 90 L CB 1.091 43.084 42.059 -0.109 0.000 1.129 90 L HN 0.342 nan 8.230 nan 0.000 0.448 91 V N 0.053 119.921 119.914 -0.077 0.000 2.888 91 V HA 1.064 5.184 4.120 0.000 0.000 0.309 91 V C -0.338 175.743 176.094 -0.022 0.000 1.114 91 V CA 0.190 62.454 62.300 -0.059 0.000 0.940 91 V CB 1.285 33.071 31.823 -0.062 0.000 1.021 91 V HN 0.937 nan 8.190 nan 0.000 0.426 92 G N 2.648 111.442 108.800 -0.009 0.000 2.513 92 G HA2 0.279 4.239 3.960 0.000 0.000 0.182 92 G HA3 0.279 4.239 3.960 0.000 0.000 0.182 92 G C -1.259 173.652 174.900 0.018 0.000 1.190 92 G CA -0.321 44.793 45.100 0.024 0.000 0.987 92 G HN 1.080 nan 8.290 nan 0.000 0.479 93 K N 0.897 121.333 120.400 0.061 0.000 2.249 93 K HA 0.443 4.763 4.320 0.000 0.000 0.280 93 K C -0.181 176.390 176.600 -0.048 0.000 1.033 93 K CA 0.557 56.859 56.287 0.026 0.000 0.946 93 K CB 0.352 32.891 32.500 0.065 0.000 1.005 93 K HN 0.498 nan 8.250 nan 0.000 0.469 94 D N 1.297 121.608 120.400 -0.149 0.000 3.012 94 D HA -0.177 4.463 4.640 0.000 0.000 0.222 94 D C -0.754 175.295 176.300 -0.419 0.000 1.167 94 D CA 0.672 54.480 54.000 -0.320 0.000 0.854 94 D CB -1.902 38.613 40.800 -0.476 0.000 1.107 94 D HN 0.390 nan 8.370 nan 0.000 0.421 95 C N 1.070 120.220 119.300 -0.250 0.000 2.358 95 C HA 0.757 5.217 4.460 0.000 0.000 0.342 95 C C 0.770 175.592 174.990 -0.279 0.000 1.234 95 C CA -0.606 58.270 59.018 -0.236 0.000 1.969 95 C CB 1.234 28.903 27.740 -0.119 0.000 2.346 95 C HN 0.272 nan 8.230 nan 0.000 0.525 96 R N 1.242 121.473 120.500 -0.449 0.000 2.561 96 R HA 0.394 4.734 4.340 0.000 0.000 0.266 96 R C -1.129 174.752 176.300 -0.699 0.000 1.091 96 R CA -0.573 55.248 56.100 -0.465 0.000 0.927 96 R CB 0.637 30.705 30.300 -0.387 0.000 1.240 96 R HN 0.651 nan 8.270 nan 0.000 0.449 97 D N 0.944 121.114 120.400 -0.384 0.000 2.955 97 D HA -0.235 4.405 4.640 0.000 0.000 0.226 97 D C 1.029 177.180 176.300 -0.248 0.000 1.178 97 D CA 2.417 56.255 54.000 -0.269 0.000 0.808 97 D CB -1.103 39.602 40.800 -0.159 0.000 1.099 97 D HN 1.158 nan 8.370 nan 0.000 0.421 98 G N -0.912 107.716 108.800 -0.287 0.000 2.254 98 G HA2 -0.290 3.670 3.960 0.000 0.000 0.225 98 G HA3 -0.290 3.670 3.960 0.000 0.000 0.225 98 G C 0.070 174.895 174.900 -0.124 0.000 1.003 98 G CA 0.257 45.264 45.100 -0.154 0.000 0.622 98 G HN 0.660 nan 8.290 nan 0.000 0.507 99 Y N -0.534 119.725 120.300 -0.069 0.000 2.377 99 Y HA 0.765 5.315 4.550 0.000 0.000 0.339 99 Y C -0.111 175.758 175.900 -0.053 0.000 1.011 99 Y CA -3.094 54.962 58.100 -0.072 0.000 1.093 99 Y CB 0.832 39.243 38.460 -0.081 0.000 1.201 99 Y HN 0.382 nan 8.280 nan 0.000 0.455 100 Y N 3.090 123.364 120.300 -0.044 0.000 2.436 100 Y HA 0.377 4.927 4.550 0.000 0.000 0.336 100 Y C -0.521 175.400 175.900 0.035 0.000 1.049 100 Y CA -0.542 57.513 58.100 -0.076 0.000 1.294 100 Y CB 0.615 38.974 38.460 -0.169 0.000 1.179 100 Y HN 0.885 nan 8.280 nan 0.000 0.520 101 E N 5.415 125.423 120.200 -0.320 0.000 2.283 101 E HA 0.702 5.053 4.350 0.000 0.000 0.258 101 E C -1.822 174.620 176.600 -0.264 0.000 0.893 101 E CA -0.662 55.670 56.400 -0.113 0.000 0.798 101 E CB 0.909 30.715 29.700 0.176 0.000 1.242 101 E HN 0.856 nan 8.360 nan 0.000 0.414 102 A N 3.817 126.548 122.820 -0.149 0.000 2.602 102 A HA 0.446 4.766 4.320 0.000 0.000 0.290 102 A C -1.326 176.314 177.584 0.093 0.000 1.114 102 A CA -0.863 51.135 52.037 -0.064 0.000 0.683 102 A CB 1.413 20.321 19.000 -0.153 0.000 1.281 102 A HN 0.575 nan 8.150 nan 0.000 0.416 103 D N 1.748 122.196 120.400 0.080 0.000 2.383 103 D HA 0.397 5.037 4.640 0.000 0.000 0.252 103 D C 0.097 176.495 176.300 0.163 0.000 1.166 103 D CA 0.322 54.385 54.000 0.104 0.000 0.879 103 D CB 0.881 41.721 40.800 0.067 0.000 1.164 103 D HN 0.573 nan 8.370 nan 0.000 0.462 104 L N 0.283 121.625 121.223 0.199 0.000 2.334 104 L HA 0.400 4.741 4.340 0.000 0.000 0.277 104 L C 0.183 177.132 176.870 0.131 0.000 1.075 104 L CA -0.936 54.061 54.840 0.262 0.000 0.804 104 L CB 1.355 43.679 42.059 0.442 0.000 1.174 104 L HN 0.270 nan 8.230 nan 0.000 0.438 105 C N 6.533 125.863 119.300 0.050 0.000 2.616 105 C HA 0.125 4.586 4.460 0.000 0.000 0.402 105 C C -0.115 174.811 174.990 -0.106 0.000 1.436 105 C CA -0.879 58.114 59.018 -0.042 0.000 1.521 105 C CB -0.215 27.479 27.740 -0.077 0.000 2.413 105 C HN 0.826 nan 8.230 nan 0.000 0.617 106 P HA -0.111 nan 4.420 nan 0.000 0.222 106 P C 0.520 177.783 177.300 -0.062 0.000 1.147 106 P CA 1.506 64.593 63.100 -0.021 0.000 0.790 106 P CB -0.046 31.660 31.700 0.009 0.000 0.780 107 D N 0.464 120.815 120.400 -0.081 0.000 2.538 107 D HA 0.056 4.696 4.640 0.000 0.000 0.234 107 D C 0.578 176.815 176.300 -0.105 0.000 1.191 107 D CA -0.311 53.641 54.000 -0.081 0.000 0.828 107 D CB -0.303 40.461 40.800 -0.060 0.000 0.981 107 D HN 0.378 nan 8.370 nan 0.000 0.490 108 R N -2.307 118.102 120.500 -0.151 0.000 2.687 108 R HA 0.365 4.705 4.340 0.000 0.000 0.265 108 R C -0.651 175.518 176.300 -0.217 0.000 1.048 108 R CA -0.730 55.266 56.100 -0.173 0.000 0.884 108 R CB 0.070 30.252 30.300 -0.197 0.000 1.258 108 R HN -0.103 nan 8.270 nan 0.000 0.469 109 S N 0.678 116.333 115.700 -0.076 0.000 2.523 109 S HA 0.335 4.805 4.470 0.000 0.000 0.217 109 S C 0.630 175.385 174.600 0.258 0.000 0.996 109 S CA -0.277 57.979 58.200 0.093 0.000 0.921 109 S CB 0.205 63.431 63.200 0.043 0.000 0.829 109 S HN 0.503 nan 8.310 nan 0.000 0.495 110 I N 4.370 125.066 120.570 0.210 0.000 2.390 110 I HA 0.382 4.553 4.170 0.000 0.000 0.283 110 I C -1.210 175.095 176.117 0.314 0.000 1.016 110 I CA -0.635 60.785 61.300 0.199 0.000 1.151 110 I CB 0.887 38.906 38.000 0.032 0.000 1.293 110 I HN 0.282 nan 8.210 nan 0.000 0.458 111 H N 3.123 122.087 119.070 -0.178 0.000 2.667 111 H HA 0.587 5.143 4.556 0.000 0.000 0.353 111 H C -0.848 174.126 175.328 -0.590 0.000 1.072 111 H CA -1.475 54.404 56.048 -0.283 0.000 1.214 111 H CB 1.049 30.688 29.762 -0.206 0.000 1.600 111 H HN 0.292 nan 8.280 nan 0.000 0.527 112 S N 1.546 116.949 115.700 -0.495 0.000 2.690 112 S HA 0.674 5.144 4.470 0.000 0.000 0.291 112 S C -0.600 173.417 174.600 -0.971 0.000 1.138 112 S CA -0.830 56.950 58.200 -0.699 0.000 1.013 112 S CB 0.698 63.771 63.200 -0.211 0.000 1.053 112 S HN 0.426 nan 8.310 nan 0.000 0.539 113 F N 0.733 120.681 119.950 -0.003 0.000 2.430 113 F HA 0.391 4.919 4.527 0.000 0.000 0.362 113 F C 0.838 176.589 175.800 -0.081 0.000 1.103 113 F CA -0.732 57.216 58.000 -0.086 0.000 1.045 113 F CB 0.921 39.769 39.000 -0.254 0.000 1.276 113 F HN 0.501 nan 8.300 nan 0.000 0.444 114 Q N 1.156 120.899 119.800 -0.095 0.000 2.280 114 Q HA 0.218 4.558 4.340 0.000 0.000 0.202 114 Q C -0.281 175.617 176.000 -0.171 0.000 0.903 114 Q CA 0.153 55.705 55.803 -0.419 0.000 0.948 114 Q CB 0.145 28.358 28.738 -0.876 0.000 1.058 114 Q HN 0.439 nan 8.270 nan 0.000 0.493 115 N N 1.180 119.883 118.700 0.004 0.000 2.750 115 N HA 0.294 5.034 4.740 0.000 0.000 0.253 115 N C -1.537 174.023 175.510 0.084 0.000 1.408 115 N CA -0.017 53.061 53.050 0.046 0.000 0.780 115 N CB 1.244 39.770 38.487 0.065 0.000 1.191 115 N HN 0.113 nan 8.380 nan 0.000 0.511 116 L N 0.800 122.042 121.223 0.031 0.000 2.406 116 L HA 0.604 4.944 4.340 0.000 0.000 0.270 116 L C 0.340 177.192 176.870 -0.032 0.000 0.982 116 L CA -0.798 54.033 54.840 -0.014 0.000 0.843 116 L CB 2.079 44.106 42.059 -0.053 0.000 1.225 116 L HN 0.257 nan 8.230 nan 0.000 0.412 117 G N 3.698 112.467 108.800 -0.051 0.000 2.453 117 G HA2 0.746 4.706 3.960 0.000 0.000 0.323 117 G HA3 0.746 4.706 3.960 0.000 0.000 0.323 117 G C -0.750 174.065 174.900 -0.141 0.000 1.198 117 G CA -0.474 44.583 45.100 -0.072 0.000 0.959 117 G HN 0.451 nan 8.290 nan 0.000 0.482 118 I N 1.348 121.799 120.570 -0.197 0.000 2.388 118 I HA 0.232 4.402 4.170 0.000 0.000 0.281 118 I C 0.023 175.956 176.117 -0.305 0.000 1.046 118 I CA -0.415 60.679 61.300 -0.344 0.000 1.187 118 I CB 1.512 39.110 38.000 -0.670 0.000 1.351 118 I HN 0.429 nan 8.210 nan 0.000 0.472 119 Q N 6.223 125.880 119.800 -0.238 0.000 2.256 119 Q HA 0.439 4.780 4.340 0.000 0.000 0.254 119 Q C -0.586 175.249 176.000 -0.275 0.000 0.916 119 Q CA -0.667 55.020 55.803 -0.193 0.000 0.932 119 Q CB 1.495 30.171 28.738 -0.104 0.000 1.207 119 Q HN 0.847 nan 8.270 nan 0.000 0.426 120 C N 2.118 121.200 119.300 -0.363 0.000 2.358 120 C HA 0.896 5.356 4.460 0.000 0.000 0.354 120 C C 0.269 175.142 174.990 -0.196 0.000 1.183 120 C CA -1.030 57.650 59.018 -0.562 0.000 2.150 120 C CB 0.052 27.298 27.740 -0.823 0.000 2.361 120 C HN 0.686 nan 8.230 nan 0.000 0.535 121 V N -0.479 119.474 119.914 0.065 0.000 2.630 121 V HA 0.564 4.685 4.120 0.000 0.000 0.305 121 V C -0.268 175.917 176.094 0.152 0.000 1.046 121 V CA -0.805 61.561 62.300 0.110 0.000 0.934 121 V CB 0.857 32.755 31.823 0.124 0.000 1.003 121 V HN 0.942 nan 8.190 nan 0.000 0.451 122 K N 2.117 122.654 120.400 0.228 0.000 2.412 122 K HA 0.127 4.447 4.320 0.000 0.000 0.281 122 K C 0.813 177.513 176.600 0.167 0.000 1.027 122 K CA -0.145 56.309 56.287 0.277 0.000 0.989 122 K CB 0.682 33.307 32.500 0.209 0.000 0.935 122 K HN 0.765 nan 8.250 nan 0.000 0.475 123 K N 3.401 123.897 120.400 0.159 0.000 2.189 123 K HA -0.255 4.066 4.320 0.000 0.000 0.207 123 K C 1.701 178.348 176.600 0.079 0.000 1.046 123 K CA 1.846 58.199 56.287 0.110 0.000 0.928 123 K CB 0.033 32.595 32.500 0.102 0.000 0.720 123 K HN 0.629 nan 8.250 nan 0.000 0.458 124 R N -0.788 119.758 120.500 0.075 0.000 2.115 124 R HA -0.020 4.320 4.340 0.000 0.000 0.226 124 R C 0.499 176.826 176.300 0.046 0.000 1.100 124 R CA 1.554 57.686 56.100 0.054 0.000 0.980 124 R CB -0.225 30.103 30.300 0.047 0.000 0.875 124 R HN 0.079 nan 8.270 nan 0.000 0.445 125 D N 0.961 121.392 120.400 0.052 0.000 2.336 125 D HA 0.038 4.678 4.640 0.000 0.000 0.228 125 D C 1.324 177.640 176.300 0.026 0.000 1.120 125 D CA 0.032 54.055 54.000 0.038 0.000 0.839 125 D CB 0.368 41.195 40.800 0.045 0.000 0.932 125 D HN 0.182 nan 8.370 nan 0.000 0.509 126 L N 0.288 121.526 121.223 0.025 0.000 2.353 126 L HA -0.118 4.223 4.340 0.000 0.000 0.220 126 L C 1.934 178.789 176.870 -0.025 0.000 1.133 126 L CA 1.302 56.138 54.840 -0.006 0.000 0.798 126 L CB 0.206 42.273 42.059 0.013 0.000 0.922 126 L HN 0.009 nan 8.230 nan 0.000 0.445 127 E N -0.864 119.336 120.200 0.001 0.000 2.140 127 E HA -0.239 4.111 4.350 0.000 0.000 0.191 127 E C 2.068 178.664 176.600 -0.005 0.000 0.973 127 E CA 0.407 56.808 56.400 0.003 0.000 0.829 127 E CB -0.041 29.670 29.700 0.017 0.000 0.781 127 E HN 0.576 nan 8.360 nan 0.000 0.466 128 Q N 0.353 120.152 119.800 -0.001 0.000 2.135 128 Q HA -0.204 4.137 4.340 0.000 0.000 0.204 128 Q C 1.873 177.867 176.000 -0.010 0.000 0.981 128 Q CA 1.510 57.313 55.803 -0.000 0.000 0.856 128 Q CB -0.092 28.650 28.738 0.006 0.000 0.902 128 Q HN 0.315 nan 8.270 nan 0.000 0.425 129 A N 1.249 124.055 122.820 -0.023 0.000 1.832 129 A HA -0.131 4.189 4.320 0.000 0.000 0.214 129 A C 1.893 179.443 177.584 -0.056 0.000 1.200 129 A CA 1.254 53.268 52.037 -0.039 0.000 0.610 129 A CB -0.647 18.322 19.000 -0.052 0.000 0.842 129 A HN 0.470 nan 8.150 nan 0.000 0.444 130 I N 0.652 121.164 120.570 -0.096 0.000 2.761 130 I HA -0.155 4.015 4.170 0.000 0.000 0.266 130 I C 2.349 178.456 176.117 -0.018 0.000 1.239 130 I CA 1.513 62.765 61.300 -0.080 0.000 1.451 130 I CB -1.642 36.306 38.000 -0.085 0.000 1.096 130 I HN 0.294 nan 8.210 nan 0.000 0.465 131 S N 0.278 115.971 115.700 -0.011 0.000 2.377 131 S HA -0.184 4.287 4.470 0.000 0.000 0.223 131 S C 1.959 176.561 174.600 0.004 0.000 1.030 131 S CA 1.095 59.297 58.200 0.004 0.000 0.970 131 S CB 0.019 63.222 63.200 0.005 0.000 0.830 131 S HN 0.554 nan 8.310 nan 0.000 0.473 132 Q N 0.613 120.413 119.800 -0.000 0.000 2.226 132 Q HA 0.000 4.341 4.340 0.000 0.000 0.204 132 Q C 0.961 176.970 176.000 0.015 0.000 0.975 132 Q CA 0.992 56.799 55.803 0.007 0.000 0.866 132 Q CB 0.052 28.790 28.738 0.001 0.000 0.915 132 Q HN 0.144 nan 8.270 nan 0.000 0.440 133 R N 0.779 121.282 120.500 0.005 0.000 2.535 133 R HA 0.079 4.419 4.340 0.000 0.000 0.233 133 R C 0.895 177.201 176.300 0.010 0.000 1.202 133 R CA 0.430 56.537 56.100 0.012 0.000 1.205 133 R CB -0.512 29.786 30.300 -0.003 0.000 1.153 133 R HN 0.648 nan 8.270 nan 0.000 0.512 134 I N -6.482 114.096 120.570 0.013 0.000 4.840 134 I HA 0.038 4.208 4.170 0.000 0.000 0.404 134 I C 1.550 177.676 176.117 0.014 0.000 1.003 134 I CA -0.277 61.029 61.300 0.011 0.000 1.471 134 I CB -0.009 38.000 38.000 0.016 0.000 2.537 134 I HN -0.136 nan 8.210 nan 0.000 0.786 135 Q N 1.867 121.678 119.800 0.017 0.000 2.036 135 Q HA -0.086 4.254 4.340 0.000 0.000 0.195 135 Q C 1.984 177.998 176.000 0.023 0.000 0.971 135 Q CA 2.262 58.075 55.803 0.017 0.000 0.826 135 Q CB 0.139 28.887 28.738 0.016 0.000 0.896 135 Q HN 0.435 nan 8.270 nan 0.000 0.449 136 T N 0.824 115.400 114.554 0.036 0.000 3.077 136 T HA -0.139 4.212 4.350 0.000 0.000 0.269 136 T C -0.071 174.652 174.700 0.039 0.000 1.146 136 T CA 0.895 63.034 62.100 0.064 0.000 1.091 136 T CB -0.486 68.455 68.868 0.122 0.000 0.892 136 T HN 0.594 nan 8.240 nan 0.000 0.533 137 N N 1.554 120.261 118.700 0.011 0.000 2.590 137 N HA -0.155 4.586 4.740 0.000 0.000 0.273 137 N C -1.321 174.148 175.510 -0.068 0.000 1.210 137 N CA 0.208 53.246 53.050 -0.021 0.000 0.676 137 N CB -0.698 37.776 38.487 -0.023 0.000 0.881 137 N HN 0.284 nan 8.380 nan 0.000 0.550 138 N N 2.497 121.160 118.700 -0.062 0.000 2.549 138 N HA 0.398 5.139 4.740 0.000 0.000 0.281 138 N C -2.033 173.411 175.510 -0.110 0.000 1.084 138 N CA -0.469 52.520 53.050 -0.102 0.000 0.862 138 N CB 0.962 39.435 38.487 -0.024 0.000 1.333 138 N HN 0.507 nan 8.380 nan 0.000 0.523 139 N N 4.960 123.538 118.700 -0.204 0.000 3.507 139 N HA 0.198 4.938 4.740 0.000 0.000 0.212 139 N C -2.500 172.709 175.510 -0.501 0.000 1.340 139 N CA -0.620 52.283 53.050 -0.245 0.000 0.844 139 N CB 1.375 39.744 38.487 -0.196 0.000 1.647 139 N HN 0.212 nan 8.380 nan 0.000 0.694 140 P HA 0.073 nan 4.420 nan 0.000 0.215 140 P C 0.744 177.639 177.300 -0.675 0.000 1.157 140 P CA 1.181 63.896 63.100 -0.643 0.000 0.863 140 P CB 0.071 31.241 31.700 -0.884 0.000 0.787 141 F N -3.269 116.590 119.950 -0.152 0.000 2.773 141 F HA 0.144 4.671 4.527 0.000 0.000 0.304 141 F C 0.302 176.127 175.800 0.041 0.000 1.129 141 F CA -0.196 57.803 58.000 -0.003 0.000 1.378 141 F CB -1.734 37.291 39.000 0.043 0.000 1.095 141 F HN -0.015 nan 8.300 nan 0.000 0.565 142 H N -1.133 118.002 119.070 0.109 0.000 2.496 142 H HA -0.099 4.457 4.556 0.000 0.000 0.323 142 H C -0.466 174.918 175.328 0.092 0.000 1.054 142 H CA -0.126 55.966 56.048 0.073 0.000 1.095 142 H CB -1.882 27.904 29.762 0.039 0.000 1.595 142 H HN 0.043 nan 8.280 nan 0.000 0.388 143 V N 0.666 120.654 119.914 0.124 0.000 2.583 143 V HA 0.313 4.433 4.120 0.000 0.000 0.287 143 V C -1.145 174.996 176.094 0.078 0.000 1.051 143 V CA -1.774 60.589 62.300 0.104 0.000 1.010 143 V CB 1.149 33.028 31.823 0.092 0.000 0.988 143 V HN 0.261 nan 8.190 nan 0.000 0.478 144 P HA 0.196 nan 4.420 nan 0.000 0.269 144 P C 0.976 178.300 177.300 0.039 0.000 1.215 144 P CA -0.311 62.818 63.100 0.048 0.000 0.780 144 P CB 1.014 32.736 31.700 0.036 0.000 0.898 145 I N 1.187 121.778 120.570 0.036 0.000 2.248 145 I HA -0.234 3.936 4.170 0.000 0.000 0.248 145 I C 2.374 178.506 176.117 0.024 0.000 1.107 145 I CA 1.637 62.957 61.300 0.034 0.000 1.373 145 I CB -1.431 36.587 38.000 0.030 0.000 1.055 145 I HN 0.588 nan 8.210 nan 0.000 0.418 146 E N 1.260 121.470 120.200 0.016 0.000 2.097 146 E HA -0.300 4.050 4.350 0.000 0.000 0.196 146 E C 1.995 178.589 176.600 -0.010 0.000 1.000 146 E CA 1.889 58.291 56.400 0.003 0.000 0.804 146 E CB 0.052 29.753 29.700 0.001 0.000 0.740 146 E HN 0.426 nan 8.360 nan 0.000 0.454 147 E N 0.088 120.283 120.200 -0.009 0.000 2.158 147 E HA -0.095 4.256 4.350 0.000 0.000 0.191 147 E C 1.947 178.518 176.600 -0.049 0.000 0.982 147 E CA 0.839 57.219 56.400 -0.034 0.000 0.823 147 E CB 0.163 29.850 29.700 -0.021 0.000 0.766 147 E HN 0.336 nan 8.360 nan 0.000 0.468 148 Q N -0.333 119.472 119.800 0.008 0.000 2.364 148 Q HA -0.057 4.283 4.340 0.000 0.000 0.207 148 Q C 1.876 177.916 176.000 0.066 0.000 0.970 148 Q CA 0.617 56.460 55.803 0.068 0.000 0.888 148 Q CB 0.064 28.871 28.738 0.115 0.000 0.951 148 Q HN 0.201 nan 8.270 nan 0.000 0.469 149 R N 0.499 121.005 120.500 0.009 0.000 2.090 149 R HA 0.007 4.347 4.340 0.000 0.000 0.228 149 R C 1.141 177.409 176.300 -0.054 0.000 1.110 149 R CA 0.532 56.638 56.100 0.011 0.000 0.973 149 R CB -0.391 29.911 30.300 0.003 0.000 0.869 149 R HN 0.095 nan 8.270 nan 0.000 0.440 150 G N 3.139 111.856 108.800 -0.138 0.000 2.287 150 G HA2 -0.085 3.875 3.960 0.000 0.000 0.235 150 G HA3 -0.085 3.875 3.960 0.000 0.000 0.235 150 G C -0.400 174.322 174.900 -0.297 0.000 1.258 150 G CA -0.365 44.620 45.100 -0.192 0.000 0.884 150 G HN 0.291 nan 8.290 nan 0.000 0.518 151 D N 0.888 121.182 120.400 -0.177 0.000 2.443 151 D HA 0.031 4.672 4.640 0.000 0.000 0.234 151 D C -0.042 176.083 176.300 -0.292 0.000 1.172 151 D CA 0.301 54.226 54.000 -0.125 0.000 0.878 151 D CB 0.331 41.106 40.800 -0.041 0.000 1.204 151 D HN 0.372 nan 8.370 nan 0.000 0.453 152 Y N -0.774 119.460 120.300 -0.110 0.000 2.408 152 Y HA 0.263 4.813 4.550 0.000 0.000 0.324 152 Y C 0.903 176.726 175.900 -0.128 0.000 1.302 152 Y CA -0.721 57.272 58.100 -0.179 0.000 1.384 152 Y CB 0.790 39.049 38.460 -0.334 0.000 1.367 152 Y HN 0.373 nan 8.280 nan 0.000 0.525 153 D N 1.014 121.427 120.400 0.023 0.000 2.483 153 D HA 0.148 4.789 4.640 0.000 0.000 0.281 153 D C -0.173 176.215 176.300 0.147 0.000 1.174 153 D CA -0.074 53.971 54.000 0.074 0.000 0.938 153 D CB -0.121 40.732 40.800 0.089 0.000 1.002 153 D HN 0.576 nan 8.370 nan 0.000 0.501 154 L N 1.413 122.709 121.223 0.122 0.000 2.834 154 L HA 0.027 4.367 4.340 0.000 0.000 0.252 154 L C 1.146 178.285 176.870 0.448 0.000 1.152 154 L CA 0.162 55.138 54.840 0.226 0.000 0.898 154 L CB -0.486 41.695 42.059 0.204 0.000 1.078 154 L HN 0.131 nan 8.230 nan 0.000 0.439 155 N N 0.346 119.240 118.700 0.323 0.000 2.205 155 N HA 0.252 4.992 4.740 0.000 0.000 0.201 155 N C 0.146 175.829 175.510 0.289 0.000 1.128 155 N CA 0.283 53.461 53.050 0.214 0.000 0.867 155 N CB 1.170 39.720 38.487 0.106 0.000 0.996 155 N HN 0.298 nan 8.380 nan 0.000 0.503 156 A N 0.229 123.313 122.820 0.440 0.000 2.488 156 A HA 0.604 4.925 4.320 0.000 0.000 0.295 156 A C -0.717 177.039 177.584 0.286 0.000 1.045 156 A CA -0.623 51.649 52.037 0.393 0.000 0.703 156 A CB 1.090 20.315 19.000 0.375 0.000 1.271 156 A HN -0.081 nan 8.150 nan 0.000 0.400 157 V N -0.558 119.439 119.914 0.139 0.000 3.040 157 V HA 0.864 4.984 4.120 0.000 0.000 0.312 157 V C -0.522 175.533 176.094 -0.065 0.000 1.115 157 V CA -1.129 61.145 62.300 -0.044 0.000 0.998 157 V CB 1.961 33.620 31.823 -0.273 0.000 1.042 157 V HN 0.900 nan 8.190 nan 0.000 0.433 158 R N 2.102 122.582 120.500 -0.033 0.000 2.480 158 R HA 0.687 5.027 4.340 0.000 0.000 0.306 158 R C -1.125 175.134 176.300 -0.068 0.000 0.958 158 R CA -0.745 55.343 56.100 -0.018 0.000 0.861 158 R CB 2.054 32.395 30.300 0.068 0.000 1.171 158 R HN 0.749 nan 8.270 nan 0.000 0.445 159 L N 1.649 122.798 121.223 -0.123 0.000 2.397 159 L HA 0.271 4.611 4.340 0.000 0.000 0.271 159 L C 0.197 176.926 176.870 -0.234 0.000 1.148 159 L CA -0.461 54.212 54.840 -0.277 0.000 0.825 159 L CB 1.054 42.850 42.059 -0.437 0.000 1.117 159 L HN 0.610 nan 8.230 nan 0.000 0.456 160 C N 4.174 123.297 119.300 -0.295 0.000 2.492 160 C HA 0.438 4.898 4.460 0.000 0.000 0.284 160 C C -0.021 174.839 174.990 -0.217 0.000 1.082 160 C CA -0.943 57.984 59.018 -0.152 0.000 1.555 160 C CB -1.421 26.266 27.740 -0.089 0.000 1.798 160 C HN 0.526 nan 8.230 nan 0.000 0.413 161 F N 4.430 124.312 119.950 -0.113 0.000 2.502 161 F HA 0.283 4.811 4.527 0.001 0.000 0.371 161 F C 1.067 176.799 175.800 -0.115 0.000 1.083 161 F CA 0.513 58.434 58.000 -0.132 0.000 1.174 161 F CB 0.601 39.537 39.000 -0.106 0.000 1.096 161 F HN 0.563 nan 8.300 nan 0.000 0.545 162 Q N 2.556 122.365 119.800 0.015 0.000 2.394 162 Q HA 0.610 4.950 4.340 0.000 0.000 0.261 162 Q C -1.456 174.532 176.000 -0.019 0.000 1.023 162 Q CA -0.764 55.017 55.803 -0.036 0.000 0.720 162 Q CB 1.583 30.246 28.738 -0.125 0.000 1.241 162 Q HN 0.372 nan 8.270 nan 0.000 0.483 163 V N 2.062 121.974 119.914 -0.004 0.000 2.644 163 V HA 0.433 4.553 4.120 0.000 0.000 0.295 163 V C 0.166 176.230 176.094 -0.049 0.000 1.053 163 V CA -0.292 62.001 62.300 -0.012 0.000 0.987 163 V CB 1.715 33.529 31.823 -0.015 0.000 1.006 163 V HN 0.832 nan 8.190 nan 0.000 0.472 164 T N 3.503 118.025 114.554 -0.053 0.000 2.833 164 T HA 0.549 4.899 4.350 0.000 0.000 0.297 164 T C -0.271 174.343 174.700 -0.144 0.000 1.015 164 T CA -0.285 61.764 62.100 -0.085 0.000 0.963 164 T CB 0.944 69.780 68.868 -0.054 0.000 0.955 164 T HN 0.690 nan 8.240 nan 0.000 0.449 165 V N 2.684 122.431 119.914 -0.277 0.000 3.420 165 V HA 0.815 4.935 4.120 0.000 0.000 0.295 165 V C -0.423 175.441 176.094 -0.384 0.000 1.201 165 V CA -1.098 60.840 62.300 -0.603 0.000 0.995 165 V CB 1.276 32.351 31.823 -1.247 0.000 1.244 165 V HN 0.470 nan 8.190 nan 0.000 0.466 166 R N 1.934 122.203 120.500 -0.384 0.000 2.514 166 R HA 0.436 4.777 4.340 0.000 0.000 0.301 166 R C -1.042 175.344 176.300 0.142 0.000 0.962 166 R CA -0.512 55.623 56.100 0.058 0.000 0.882 166 R CB 1.248 31.690 30.300 0.237 0.000 1.143 166 R HN 1.078 nan 8.270 nan 0.000 0.452 167 D N 2.699 123.144 120.400 0.076 0.000 2.339 167 D HA 0.108 4.748 4.640 0.000 0.000 0.245 167 D C -1.655 174.700 176.300 0.091 0.000 1.115 167 D CA -1.598 52.447 54.000 0.074 0.000 0.917 167 D CB 0.765 41.586 40.800 0.036 0.000 1.192 167 D HN 0.055 nan 8.370 nan 0.000 0.428 168 P HA -0.270 nan 4.420 nan 0.000 0.222 168 P C 1.142 178.469 177.300 0.046 0.000 1.154 168 P CA 3.056 66.192 63.100 0.059 0.000 0.874 168 P CB 0.049 31.775 31.700 0.043 0.000 0.787 169 A N -1.933 120.911 122.820 0.040 0.000 1.841 169 A HA 0.240 4.560 4.320 0.000 0.000 0.214 169 A C 2.022 179.628 177.584 0.037 0.000 1.195 169 A CA 2.183 54.239 52.037 0.031 0.000 0.611 169 A CB -1.056 17.959 19.000 0.024 0.000 0.835 169 A HN 0.313 nan 8.150 nan 0.000 0.443 170 G N -2.753 106.075 108.800 0.046 0.000 3.272 170 G HA2 -0.001 3.959 3.960 0.000 0.000 0.219 170 G HA3 -0.001 3.959 3.960 0.000 0.000 0.219 170 G C 0.374 175.302 174.900 0.046 0.000 0.952 170 G CA -0.040 45.092 45.100 0.053 0.000 0.833 170 G HN 0.394 nan 8.290 nan 0.000 0.608 171 R N 0.902 121.421 120.500 0.032 0.000 2.615 171 R HA 0.400 4.741 4.340 0.000 0.000 0.270 171 R C -2.398 173.910 176.300 0.014 0.000 1.081 171 R CA -1.409 54.703 56.100 0.020 0.000 1.154 171 R CB 0.322 30.629 30.300 0.011 0.000 1.063 171 R HN 0.046 nan 8.270 nan 0.000 0.519 172 P HA -0.032 nan 4.420 nan 0.000 0.266 172 P C -1.097 176.186 177.300 -0.028 0.000 1.195 172 P CA 0.126 63.216 63.100 -0.016 0.000 0.768 172 P CB 0.470 32.160 31.700 -0.017 0.000 0.838 173 L N 4.303 125.492 121.223 -0.056 0.000 2.381 173 L HA 0.403 4.743 4.340 0.000 0.000 0.274 173 L C -0.954 175.874 176.870 -0.070 0.000 0.988 173 L CA -0.795 54.011 54.840 -0.058 0.000 0.824 173 L CB 1.335 43.356 42.059 -0.064 0.000 1.263 173 L HN 0.159 nan 8.230 nan 0.000 0.410 174 L N 3.410 124.603 121.223 -0.050 0.000 2.295 174 L HA 0.535 4.875 4.340 0.000 0.000 0.288 174 L C -0.410 176.435 176.870 -0.042 0.000 1.079 174 L CA -0.256 54.555 54.840 -0.049 0.000 0.830 174 L CB 0.189 42.223 42.059 -0.042 0.000 1.200 174 L HN 0.363 nan 8.230 nan 0.000 0.438 175 L N 2.778 123.973 121.223 -0.047 0.000 2.466 175 L HA 0.344 4.685 4.340 0.000 0.000 0.257 175 L C 1.008 177.869 176.870 -0.015 0.000 1.189 175 L CA 0.540 55.365 54.840 -0.024 0.000 0.813 175 L CB 0.978 43.022 42.059 -0.026 0.000 1.118 175 L HN 0.660 nan 8.230 nan 0.000 0.471 176 T N 2.919 117.479 114.554 0.010 0.000 2.928 176 T HA 0.161 4.512 4.350 0.000 0.000 0.305 176 T C -2.294 172.407 174.700 0.002 0.000 1.035 176 T CA -0.490 61.616 62.100 0.010 0.000 1.145 176 T CB 0.374 69.263 68.868 0.035 0.000 0.963 176 T HN 0.337 nan 8.240 nan 0.000 0.545 177 P HA 0.294 nan 4.420 nan 0.000 0.276 177 P C -0.859 176.462 177.300 0.035 0.000 1.235 177 P CA -0.464 62.589 63.100 -0.079 0.000 0.772 177 P CB 0.563 32.066 31.700 -0.329 0.000 0.871 178 V N 2.138 122.100 119.914 0.080 0.000 2.680 178 V HA 0.576 4.696 4.120 0.000 0.000 0.309 178 V C -0.829 175.356 176.094 0.152 0.000 1.052 178 V CA -0.941 61.427 62.300 0.114 0.000 0.908 178 V CB 1.798 33.672 31.823 0.085 0.000 1.001 178 V HN 0.115 nan 8.190 nan 0.000 0.431 179 L N 3.871 125.159 121.223 0.109 0.000 2.344 179 L HA 0.757 5.098 4.340 0.000 0.000 0.272 179 L C 0.692 177.602 176.870 0.067 0.000 1.035 179 L CA 0.123 55.011 54.840 0.081 0.000 0.807 179 L CB 1.612 43.663 42.059 -0.014 0.000 1.237 179 L HN 1.141 nan 8.230 nan 0.000 0.442 180 S N 0.004 115.751 115.700 0.078 0.000 2.651 180 S HA 0.508 4.978 4.470 0.000 0.000 0.291 180 S C -0.088 174.523 174.600 0.019 0.000 1.141 180 S CA -0.672 57.550 58.200 0.037 0.000 1.027 180 S CB 0.457 63.743 63.200 0.144 0.000 1.043 180 S HN 0.599 nan 8.310 nan 0.000 0.530 181 H N 2.596 121.689 119.070 0.038 0.000 3.092 181 H HA 0.112 4.669 4.556 0.000 0.000 0.332 181 H C -1.808 173.481 175.328 -0.065 0.000 1.029 181 H CA -0.282 55.766 56.048 0.000 0.000 1.376 181 H CB 0.160 29.928 29.762 0.010 0.000 1.329 181 H HN 0.553 nan 8.280 nan 0.000 0.598 182 P HA -0.017 nan 4.420 nan 0.000 0.269 182 P C -0.394 176.675 177.300 -0.385 0.000 1.217 182 P CA 0.524 63.482 63.100 -0.236 0.000 0.783 182 P CB 1.004 32.458 31.700 -0.409 0.000 0.898 183 I N 1.238 121.606 120.570 -0.336 0.000 2.474 183 I HA 0.381 4.551 4.170 0.000 0.000 0.294 183 I C -0.155 175.877 176.117 -0.141 0.000 1.005 183 I CA -0.821 60.376 61.300 -0.171 0.000 1.113 183 I CB 1.143 39.150 38.000 0.011 0.000 1.289 183 I HN 0.133 nan 8.210 nan 0.000 0.436 184 F N 2.567 122.655 119.950 0.231 0.000 2.495 184 F HA 0.342 4.869 4.527 0.000 0.000 0.327 184 F C 0.479 176.182 175.800 -0.162 0.000 1.103 184 F CA -0.815 57.237 58.000 0.087 0.000 0.949 184 F CB 1.011 40.020 39.000 0.014 0.000 1.142 184 F HN 0.391 nan 8.300 nan 0.000 0.457 185 D N 0.850 120.884 120.400 -0.610 0.000 2.346 185 D HA -0.061 4.579 4.640 0.000 0.000 0.236 185 D C 0.566 176.678 176.300 -0.314 0.000 1.259 185 D CA 0.681 54.033 54.000 -1.079 0.000 0.898 185 D CB 0.677 40.777 40.800 -1.166 0.000 1.178 185 D HN 0.534 nan 8.370 nan 0.000 0.457 186 N N -0.112 118.460 118.700 -0.213 0.000 2.397 186 N HA 0.052 4.792 4.740 0.000 0.000 0.190 186 N C 1.334 176.800 175.510 -0.074 0.000 1.099 186 N CA 0.096 53.097 53.050 -0.082 0.000 0.876 186 N CB 0.260 38.736 38.487 -0.018 0.000 1.143 186 N HN 0.180 nan 8.380 nan 0.000 0.468 187 R N 1.083 121.533 120.500 -0.084 0.000 2.083 187 R HA 0.066 4.406 4.340 0.000 0.000 0.237 187 R C 0.405 176.682 176.300 -0.038 0.000 1.137 187 R CA 0.827 56.906 56.100 -0.035 0.000 0.951 187 R CB -1.181 29.118 30.300 -0.001 0.000 0.851 187 R HN 0.198 nan 8.270 nan 0.000 0.434 188 A N 3.791 126.567 122.820 -0.073 0.000 2.513 188 A HA 0.074 4.395 4.320 0.000 0.000 0.274 188 A C -1.322 176.233 177.584 -0.048 0.000 1.115 188 A CA -0.822 51.186 52.037 -0.049 0.000 0.792 188 A CB 0.004 18.966 19.000 -0.062 0.000 1.053 188 A HN 0.126 nan 8.150 nan 0.000 0.515 189 P HA -0.189 nan 4.420 nan 0.000 0.227 189 P C 0.503 177.780 177.300 -0.038 0.000 1.145 189 P CA 1.423 64.506 63.100 -0.028 0.000 0.769 189 P CB 0.079 31.771 31.700 -0.013 0.000 0.769 190 N N -2.251 116.421 118.700 -0.047 0.000 2.210 190 N HA 0.025 4.765 4.740 0.000 0.000 0.203 190 N C 0.970 176.420 175.510 -0.100 0.000 1.175 190 N CA 0.198 53.213 53.050 -0.059 0.000 0.894 190 N CB -0.087 38.375 38.487 -0.041 0.000 1.041 190 N HN -0.135 nan 8.380 nan 0.000 0.506 191 T N 0.149 114.638 114.554 -0.108 0.000 3.129 191 T HA 0.480 4.831 4.350 0.000 0.000 0.267 191 T C 0.550 175.147 174.700 -0.171 0.000 1.018 191 T CA -0.288 61.709 62.100 -0.173 0.000 0.903 191 T CB -0.048 68.754 68.868 -0.110 0.000 1.067 191 T HN 0.411 nan 8.240 nan 0.000 0.549 192 A N 0.896 123.644 122.820 -0.120 0.000 2.260 192 A HA 0.576 4.896 4.320 0.000 0.000 0.278 192 A C 0.125 177.654 177.584 -0.090 0.000 1.269 192 A CA -0.499 51.487 52.037 -0.085 0.000 0.824 192 A CB 0.321 19.286 19.000 -0.058 0.000 1.238 192 A HN 0.461 nan 8.150 nan 0.000 0.507 193 E N 0.309 120.478 120.200 -0.053 0.000 2.092 193 E HA 0.421 4.771 4.350 0.000 0.000 0.271 193 E C -0.959 175.616 176.600 -0.042 0.000 0.919 193 E CA -0.358 56.014 56.400 -0.046 0.000 0.760 193 E CB 0.409 30.101 29.700 -0.014 0.000 1.106 193 E HN 0.534 nan 8.360 nan 0.000 0.408 194 L N 4.524 125.715 121.223 -0.053 0.000 2.578 194 L HA -0.010 4.330 4.340 0.000 0.000 0.279 194 L C 0.413 177.264 176.870 -0.031 0.000 1.227 194 L CA 0.981 55.795 54.840 -0.044 0.000 0.900 194 L CB 0.092 42.120 42.059 -0.052 0.000 1.144 194 L HN 0.489 nan 8.230 nan 0.000 0.496 195 K N 5.092 125.478 120.400 -0.024 0.000 2.761 195 K HA 0.371 4.691 4.320 0.000 0.000 0.257 195 K C -0.479 176.116 176.600 -0.009 0.000 1.053 195 K CA -0.568 55.709 56.287 -0.015 0.000 1.035 195 K CB 0.902 33.395 32.500 -0.010 0.000 1.267 195 K HN 0.427 nan 8.250 nan 0.000 0.505 196 I N 2.438 123.003 120.570 -0.008 0.000 3.161 196 I HA -0.206 3.964 4.170 0.000 0.000 0.284 196 I C 0.888 177.010 176.117 0.010 0.000 1.252 196 I CA 0.063 61.366 61.300 0.005 0.000 1.374 196 I CB 0.512 38.516 38.000 0.007 0.000 1.359 196 I HN 0.805 nan 8.210 nan 0.000 0.606 197 C N 2.226 121.537 119.300 0.019 0.000 3.242 197 C HA 0.308 4.769 4.460 0.000 0.000 0.121 197 C C 1.017 176.021 174.990 0.024 0.000 2.619 197 C CA -0.442 58.586 59.018 0.017 0.000 0.936 197 C CB 0.050 27.799 27.740 0.015 0.000 1.552 197 C HN 0.642 nan 8.230 nan 0.000 0.649 198 R N 0.423 120.941 120.500 0.030 0.000 2.606 198 R HA 0.677 5.017 4.340 0.000 0.000 0.249 198 R C -1.287 175.043 176.300 0.050 0.000 1.127 198 R CA -0.114 56.006 56.100 0.033 0.000 1.133 198 R CB 1.008 31.327 30.300 0.031 0.000 1.243 198 R HN 0.309 nan 8.270 nan 0.000 0.558 199 V N 1.701 121.645 119.914 0.050 0.000 2.795 199 V HA -0.017 4.103 4.120 0.000 0.000 0.272 199 V C 0.685 176.810 176.094 0.051 0.000 1.130 199 V CA -0.369 61.974 62.300 0.072 0.000 0.931 199 V CB 1.006 32.883 31.823 0.091 0.000 1.062 199 V HN 0.986 nan 8.190 nan 0.000 0.476 200 N N 5.515 124.247 118.700 0.054 0.000 2.212 200 N HA -0.237 4.503 4.740 0.000 0.000 0.181 200 N C 0.915 176.412 175.510 -0.022 0.000 0.861 200 N CA 2.417 55.463 53.050 -0.007 0.000 0.898 200 N CB 0.088 38.588 38.487 0.020 0.000 1.038 200 N HN 0.726 nan 8.380 nan 0.000 0.875 201 R N -2.042 118.464 120.500 0.010 0.000 2.907 201 R HA 0.103 4.444 4.340 0.000 0.000 0.266 201 R C -0.954 175.340 176.300 -0.010 0.000 1.031 201 R CA 0.093 56.179 56.100 -0.023 0.000 0.904 201 R CB 0.811 31.087 30.300 -0.040 0.000 1.358 201 R HN 0.493 nan 8.270 nan 0.000 0.438 202 N N -2.546 116.038 118.700 -0.192 0.000 1.872 202 N HA 0.016 4.756 4.740 0.000 0.000 0.223 202 N C 0.058 174.679 175.510 -1.481 0.000 1.424 202 N CA 0.103 52.800 53.050 -0.587 0.000 0.710 202 N CB 0.235 38.543 38.487 -0.298 0.000 1.074 202 N HN 0.223 nan 8.380 nan 0.000 0.544 203 S N 0.170 115.421 115.700 -0.748 0.000 2.345 203 S HA 0.333 4.803 4.470 0.000 0.000 0.219 203 S C 1.469 175.853 174.600 -0.360 0.000 1.031 203 S CA 0.997 58.858 58.200 -0.566 0.000 0.984 203 S CB -1.003 62.058 63.200 -0.231 0.000 0.874 203 S HN 0.853 nan 8.310 nan 0.000 0.451 204 G N 1.500 110.284 108.800 -0.028 0.000 2.582 204 G HA2 -0.230 3.731 3.960 0.000 0.000 0.300 204 G HA3 -0.230 3.731 3.960 0.000 0.000 0.300 204 G C -0.014 175.045 174.900 0.265 0.000 1.300 204 G CA 0.424 45.714 45.100 0.317 0.000 0.959 204 G HN 1.597 nan 8.290 nan 0.000 0.548 205 S N -3.333 112.585 115.700 0.364 0.000 2.587 205 S HA 0.430 4.900 4.470 0.000 0.000 0.269 205 S C 1.149 175.834 174.600 0.141 0.000 1.154 205 S CA 0.457 58.789 58.200 0.220 0.000 0.824 205 S CB 0.805 64.068 63.200 0.104 0.000 1.118 205 S HN 1.865 nan 8.310 nan 0.000 0.462 206 C N 1.075 120.346 119.300 -0.048 0.000 2.385 206 C HA -0.098 4.362 4.460 0.000 0.000 0.275 206 C C 2.420 177.320 174.990 -0.151 0.000 1.199 206 C CA 0.713 59.602 59.018 -0.215 0.000 1.782 206 C CB -1.908 25.770 27.740 -0.104 0.000 2.068 206 C HN 0.760 nan 8.230 nan 0.000 0.471 207 L N 1.220 122.420 121.223 -0.038 0.000 2.141 207 L HA 0.151 4.491 4.340 0.000 0.000 0.209 207 L C 2.365 179.254 176.870 0.031 0.000 1.094 207 L CA 2.237 57.072 54.840 -0.008 0.000 0.763 207 L CB -1.781 40.284 42.059 0.011 0.000 0.908 207 L HN 0.663 nan 8.230 nan 0.000 0.437 208 G N -1.129 107.728 108.800 0.095 0.000 4.677 208 G HA2 -0.274 3.686 3.960 0.000 0.000 0.215 208 G HA3 -0.274 3.686 3.960 0.000 0.000 0.215 208 G C 1.077 176.044 174.900 0.111 0.000 1.506 208 G CA 0.192 45.384 45.100 0.153 0.000 1.016 208 G HN 0.675 nan 8.290 nan 0.000 0.653 209 G N 1.831 110.679 108.800 0.079 0.000 2.390 209 G HA2 0.242 4.202 3.960 0.000 0.000 0.265 209 G HA3 0.242 4.202 3.960 0.000 0.000 0.265 209 G C -0.256 174.687 174.900 0.073 0.000 0.614 209 G CA 1.361 46.504 45.100 0.071 0.000 1.967 209 G HN 0.698 nan 8.290 nan 0.000 0.559 210 D N -0.857 119.593 120.400 0.083 0.000 2.481 210 D HA 0.334 4.975 4.640 0.000 0.000 0.244 210 D C 0.065 176.394 176.300 0.048 0.000 1.057 210 D CA -0.592 53.455 54.000 0.078 0.000 0.848 210 D CB 1.458 42.328 40.800 0.116 0.000 1.388 210 D HN 0.437 nan 8.370 nan 0.000 0.475 211 E N 2.886 123.105 120.200 0.032 0.000 2.194 211 E HA 0.307 4.657 4.350 0.000 0.000 0.284 211 E C -0.699 175.886 176.600 -0.027 0.000 1.035 211 E CA -0.464 55.934 56.400 -0.003 0.000 0.836 211 E CB 0.535 30.273 29.700 0.064 0.000 1.070 211 E HN 0.223 nan 8.360 nan 0.000 0.401 212 I N 3.885 124.314 120.570 -0.235 0.000 2.750 212 I HA 0.385 4.555 4.170 0.000 0.000 0.308 212 I C -0.489 175.583 176.117 -0.076 0.000 1.016 212 I CA -0.867 60.307 61.300 -0.210 0.000 1.098 212 I CB 1.135 38.855 38.000 -0.467 0.000 1.279 212 I HN 0.608 nan 8.210 nan 0.000 0.454 213 F N 3.974 123.798 119.950 -0.211 0.000 2.482 213 F HA 0.542 5.069 4.527 0.000 0.000 0.331 213 F C -0.135 175.621 175.800 -0.073 0.000 1.115 213 F CA -0.697 57.224 58.000 -0.133 0.000 0.955 213 F CB 1.660 40.621 39.000 -0.064 0.000 1.136 213 F HN 0.139 nan 8.300 nan 0.000 0.452 214 L N 4.440 125.715 121.223 0.085 0.000 2.346 214 L HA 0.536 4.876 4.340 0.000 0.000 0.276 214 L C -0.973 175.940 176.870 0.072 0.000 1.006 214 L CA -0.497 54.411 54.840 0.113 0.000 0.817 214 L CB 1.501 43.670 42.059 0.184 0.000 1.272 214 L HN 0.514 nan 8.230 nan 0.000 0.421 215 L N 5.496 126.762 121.223 0.070 0.000 2.828 215 L HA 0.236 4.576 4.340 0.000 0.000 0.233 215 L C 0.254 177.136 176.870 0.021 0.000 1.250 215 L CA -0.681 54.185 54.840 0.045 0.000 1.125 215 L CB 0.196 42.286 42.059 0.052 0.000 1.432 215 L HN 0.767 nan 8.230 nan 0.000 0.444 216 C N -1.969 117.336 119.300 0.008 0.000 2.758 216 C HA 0.242 4.702 4.460 0.000 0.000 0.371 216 C C 0.789 175.771 174.990 -0.013 0.000 1.342 216 C CA -0.600 58.416 59.018 -0.004 0.000 2.257 216 C CB 0.737 28.468 27.740 -0.015 0.000 2.621 216 C HN 0.529 nan 8.230 nan 0.000 0.730 217 D N -0.104 120.287 120.400 -0.014 0.000 2.387 217 D HA 0.209 4.849 4.640 0.000 0.000 0.251 217 D C -0.190 176.096 176.300 -0.022 0.000 1.141 217 D CA -0.356 53.635 54.000 -0.017 0.000 0.987 217 D CB 0.645 41.437 40.800 -0.014 0.000 1.116 217 D HN 0.715 nan 8.370 nan 0.000 0.491 218 K N 1.425 121.810 120.400 -0.024 0.000 2.321 218 K HA 0.013 4.334 4.320 0.000 0.000 0.266 218 K C -0.131 176.456 176.600 -0.022 0.000 1.215 218 K CA -0.041 56.231 56.287 -0.025 0.000 1.225 218 K CB -0.629 31.858 32.500 -0.022 0.000 0.827 218 K HN 0.279 nan 8.250 nan 0.000 0.478 219 V N 0.983 120.886 119.914 -0.018 0.000 3.369 219 V HA 0.466 4.586 4.120 0.000 0.000 0.301 219 V C -0.615 175.480 176.094 0.002 0.000 1.184 219 V CA -0.823 61.471 62.300 -0.010 0.000 1.013 219 V CB 1.567 33.388 31.823 -0.004 0.000 1.230 219 V HN 0.686 nan 8.190 nan 0.000 0.464 220 Q N -0.072 119.738 119.800 0.017 0.000 2.290 220 Q HA 0.331 4.672 4.340 0.000 0.000 0.269 220 Q C 0.392 176.427 176.000 0.059 0.000 1.016 220 Q CA -0.512 55.308 55.803 0.027 0.000 0.754 220 Q CB 2.237 30.982 28.738 0.012 0.000 1.247 220 Q HN 0.923 nan 8.270 nan 0.000 0.451 221 K N 1.060 121.505 120.400 0.074 0.000 2.286 221 K HA -0.225 4.095 4.320 0.000 0.000 0.203 221 K C 0.370 177.021 176.600 0.086 0.000 1.045 221 K CA 1.973 58.330 56.287 0.117 0.000 0.935 221 K CB 0.277 32.845 32.500 0.114 0.000 0.737 221 K HN 0.414 nan 8.250 nan 0.000 0.460 222 E N 1.249 121.478 120.200 0.048 0.000 2.060 222 E HA -0.079 4.272 4.350 0.000 0.000 0.189 222 E C 0.202 176.815 176.600 0.021 0.000 0.974 222 E CA 1.164 57.578 56.400 0.024 0.000 0.808 222 E CB -0.016 29.691 29.700 0.011 0.000 0.768 222 E HN 0.441 nan 8.360 nan 0.000 0.453 223 D N 0.558 120.973 120.400 0.025 0.000 2.460 223 D HA 0.315 4.955 4.640 0.000 0.000 0.268 223 D C -0.810 175.509 176.300 0.031 0.000 1.153 223 D CA -0.322 53.689 54.000 0.017 0.000 0.929 223 D CB 0.096 40.892 40.800 -0.006 0.000 1.015 223 D HN 0.007 nan 8.370 nan 0.000 0.502 224 I N 1.834 122.448 120.570 0.072 0.000 2.768 224 I HA 0.296 4.466 4.170 0.000 0.000 0.298 224 I C -2.117 174.117 176.117 0.195 0.000 1.672 224 I CA -0.419 60.939 61.300 0.096 0.000 0.962 224 I CB 2.049 40.099 38.000 0.082 0.000 1.409 224 I HN 0.592 nan 8.210 nan 0.000 0.549 225 E N 4.826 125.145 120.200 0.198 0.000 3.287 225 E HA 0.252 4.602 4.350 0.000 0.000 0.355 225 E C -1.627 175.075 176.600 0.171 0.000 1.027 225 E CA -0.800 55.777 56.400 0.296 0.000 0.840 225 E CB 0.747 30.593 29.700 0.243 0.000 1.273 225 E HN 0.201 nan 8.360 nan 0.000 0.458 226 V N 3.320 123.232 119.914 -0.002 0.000 2.539 226 V HA -0.125 3.995 4.120 0.000 0.000 0.300 226 V C -0.325 175.656 176.094 -0.188 0.000 1.019 226 V CA 0.670 62.826 62.300 -0.240 0.000 1.160 226 V CB -0.820 30.546 31.823 -0.761 0.000 0.901 226 V HN 0.625 nan 8.190 nan 0.000 0.481 227 Y N 5.559 125.708 120.300 -0.252 0.000 2.849 227 Y HA 0.428 4.978 4.550 0.000 0.000 0.356 227 Y C 0.398 176.128 175.900 -0.283 0.000 1.236 227 Y CA -1.118 56.853 58.100 -0.215 0.000 1.508 227 Y CB -0.065 38.287 38.460 -0.179 0.000 1.619 227 Y HN 0.552 nan 8.280 nan 0.000 0.513 228 F N 1.028 120.751 119.950 -0.378 0.000 2.623 228 F HA 0.129 4.656 4.527 0.000 0.000 0.383 228 F C 1.086 176.546 175.800 -0.566 0.000 1.077 228 F CA 1.295 59.104 58.000 -0.317 0.000 1.268 228 F CB 0.481 39.366 39.000 -0.192 0.000 1.053 228 F HN 0.182 nan 8.300 nan 0.000 0.571 229 T N 1.046 115.517 114.554 -0.139 0.000 2.693 229 T HA 0.636 4.987 4.350 0.000 0.000 0.304 229 T C -0.148 174.744 174.700 0.320 0.000 1.471 229 T CA -0.177 61.842 62.100 -0.136 0.000 0.993 229 T CB 1.497 70.332 68.868 -0.055 0.000 1.554 229 T HN 0.734 nan 8.240 nan 0.000 0.496 230 G N 1.656 110.657 108.800 0.334 0.000 4.887 230 G HA2 0.412 4.372 3.960 0.000 0.000 0.220 230 G HA3 0.412 4.372 3.960 0.000 0.000 0.220 230 G C -2.616 172.456 174.900 0.287 0.000 0.775 230 G CA -0.271 45.054 45.100 0.375 0.000 1.041 230 G HN 0.757 nan 8.290 nan 0.000 0.627 231 P HA -0.029 nan 4.420 nan 0.000 0.103 231 P C 0.891 178.301 177.300 0.183 0.000 0.939 231 P CA 2.693 65.885 63.100 0.153 0.000 0.981 231 P CB -0.814 30.955 31.700 0.115 0.000 1.620 232 G N -0.629 108.279 108.800 0.180 0.000 2.227 232 G HA2 -0.021 3.940 3.960 0.000 0.000 0.168 232 G HA3 -0.021 3.940 3.960 0.000 0.000 0.168 232 G C -0.461 174.595 174.900 0.260 0.000 1.006 232 G CA -0.035 45.168 45.100 0.172 0.000 0.684 232 G HN 0.660 nan 8.290 nan 0.000 0.489 233 W N 0.347 121.682 121.300 0.058 0.000 2.803 233 W HA 0.618 5.279 4.660 0.000 0.000 0.424 233 W C -1.624 174.956 176.519 0.101 0.000 1.092 233 W CA 0.315 57.691 57.345 0.052 0.000 1.184 233 W CB 0.417 29.935 29.460 0.097 0.000 1.470 233 W HN 0.781 nan 8.180 nan 0.000 0.598 234 E N 1.878 121.396 120.200 -1.137 0.000 3.930 234 E HA 0.470 4.820 4.350 0.000 0.000 0.349 234 E C -2.180 173.723 176.600 -1.162 0.000 1.115 234 E CA -0.011 55.788 56.400 -1.002 0.000 0.875 234 E CB -0.125 29.384 29.700 -0.320 0.000 1.159 234 E HN 1.350 nan 8.360 nan 0.000 0.540 235 A N 3.895 126.059 122.820 -1.093 0.000 2.577 235 A HA 0.675 4.996 4.320 0.000 0.000 0.297 235 A C -0.781 176.499 177.584 -0.506 0.000 1.060 235 A CA -0.948 50.717 52.037 -0.619 0.000 0.697 235 A CB 1.243 20.117 19.000 -0.210 0.000 1.281 235 A HN 0.529 nan 8.150 nan 0.000 0.402 236 R N 0.924 121.137 120.500 -0.479 0.000 2.652 236 R HA 0.568 4.908 4.340 0.000 0.000 0.271 236 R C 0.566 176.801 176.300 -0.109 0.000 1.129 236 R CA -0.038 55.832 56.100 -0.384 0.000 1.200 236 R CB 0.305 30.416 30.300 -0.315 0.000 1.146 236 R HN 0.881 nan 8.270 nan 0.000 0.581 237 G N -0.305 108.458 108.800 -0.062 0.000 2.367 237 G HA2 0.199 4.159 3.960 0.000 0.000 0.314 237 G HA3 0.199 4.159 3.960 0.000 0.000 0.314 237 G C -0.577 174.473 174.900 0.251 0.000 1.130 237 G CA -0.493 44.631 45.100 0.039 0.000 0.864 237 G HN 0.400 nan 8.290 nan 0.000 0.486 238 S N 1.203 117.065 115.700 0.270 0.000 2.448 238 S HA 0.677 5.148 4.470 0.000 0.000 0.279 238 S C -0.389 174.433 174.600 0.370 0.000 1.195 238 S CA -0.585 57.740 58.200 0.208 0.000 1.051 238 S CB -0.586 62.689 63.200 0.126 0.000 0.948 238 S HN 0.935 nan 8.310 nan 0.000 0.493 239 F N 1.576 121.585 119.950 0.098 0.000 3.169 239 F HA 0.803 5.330 4.527 0.000 0.000 0.325 239 F C -0.895 174.936 175.800 0.052 0.000 1.175 239 F CA -0.949 57.107 58.000 0.093 0.000 0.887 239 F CB 0.941 40.031 39.000 0.150 0.000 1.457 239 F HN 0.426 nan 8.300 nan 0.000 0.496 240 S N -0.769 114.949 115.700 0.031 0.000 2.579 240 S HA 0.295 4.765 4.470 0.000 0.000 0.272 240 S C -0.005 174.649 174.600 0.090 0.000 1.141 240 S CA -0.480 57.632 58.200 -0.147 0.000 0.843 240 S CB 1.933 65.104 63.200 -0.049 0.000 1.122 240 S HN 0.826 nan 8.310 nan 0.000 0.468 241 Q N 1.013 120.816 119.800 0.005 0.000 2.217 241 Q HA -0.225 4.116 4.340 0.000 0.000 0.209 241 Q C 2.139 178.207 176.000 0.113 0.000 0.988 241 Q CA 1.934 57.792 55.803 0.091 0.000 0.878 241 Q CB -0.384 28.374 28.738 0.032 0.000 0.909 241 Q HN 0.753 nan 8.270 nan 0.000 0.424 242 A N 1.323 124.191 122.820 0.080 0.000 1.969 242 A HA -0.182 4.138 4.320 0.000 0.000 0.218 242 A C 1.498 179.136 177.584 0.090 0.000 1.169 242 A CA 1.521 53.599 52.037 0.068 0.000 0.635 242 A CB -0.216 18.808 19.000 0.040 0.000 0.810 242 A HN 0.264 nan 8.150 nan 0.000 0.445 243 D N -0.248 120.243 120.400 0.151 0.000 2.348 243 D HA 0.008 4.648 4.640 0.000 0.000 0.216 243 D C 0.173 176.544 176.300 0.119 0.000 0.970 243 D CA 0.495 54.579 54.000 0.140 0.000 0.889 243 D CB -0.084 40.858 40.800 0.237 0.000 0.912 243 D HN 0.188 nan 8.370 nan 0.000 0.524 244 V N 2.376 122.394 119.914 0.175 0.000 2.356 244 V HA -0.033 4.087 4.120 0.000 0.000 0.258 244 V C 0.188 176.357 176.094 0.125 0.000 1.065 244 V CA -0.549 61.824 62.300 0.122 0.000 0.935 244 V CB 0.195 32.114 31.823 0.159 0.000 1.061 244 V HN 0.100 nan 8.190 nan 0.000 0.484 245 H N 7.518 126.574 119.070 -0.023 0.000 3.291 245 H HA 0.214 4.770 4.556 0.000 0.000 0.256 245 H C 0.894 176.216 175.328 -0.011 0.000 1.315 245 H CA -0.305 55.729 56.048 -0.023 0.000 1.521 245 H CB -0.383 29.348 29.762 -0.052 0.000 1.621 245 H HN 0.519 nan 8.280 nan 0.000 0.498 246 R N 3.811 124.325 120.500 0.023 0.000 3.423 246 R HA -0.266 4.074 4.340 0.000 0.000 0.271 246 R C 0.676 176.923 176.300 -0.089 0.000 1.093 246 R CA 1.070 57.117 56.100 -0.089 0.000 0.730 246 R CB -2.507 27.653 30.300 -0.232 0.000 1.190 246 R HN 1.029 nan 8.270 nan 0.000 0.437 247 Q N -3.217 116.563 119.800 -0.033 0.000 2.177 247 Q HA -0.307 4.033 4.340 0.000 0.000 0.174 247 Q C 1.045 177.017 176.000 -0.046 0.000 0.609 247 Q CA 1.889 57.678 55.803 -0.024 0.000 1.453 247 Q CB -1.587 27.139 28.738 -0.021 0.000 1.591 247 Q HN 0.368 nan 8.270 nan 0.000 0.818 248 V N -0.882 118.977 119.914 -0.092 0.000 2.581 248 V HA 0.245 4.366 4.120 0.000 0.000 0.240 248 V C 0.805 176.855 176.094 -0.073 0.000 1.054 248 V CA 1.221 63.464 62.300 -0.095 0.000 1.076 248 V CB 0.613 32.353 31.823 -0.138 0.000 0.748 248 V HN 0.404 nan 8.190 nan 0.000 0.474 249 A N 0.294 123.066 122.820 -0.080 0.000 2.317 249 A HA 0.764 5.084 4.320 0.000 0.000 0.327 249 A C -0.783 176.772 177.584 -0.047 0.000 1.178 249 A CA -0.332 51.688 52.037 -0.028 0.000 0.817 249 A CB 0.781 19.807 19.000 0.042 0.000 1.189 249 A HN 0.299 nan 8.150 nan 0.000 0.489 250 I N 2.123 122.627 120.570 -0.110 0.000 2.509 250 I HA 0.429 4.599 4.170 0.000 0.000 0.293 250 I C -0.986 174.980 176.117 -0.252 0.000 1.020 250 I CA -0.916 60.250 61.300 -0.224 0.000 1.088 250 I CB 2.351 40.158 38.000 -0.321 0.000 1.267 250 I HN 0.339 nan 8.210 nan 0.000 0.430 251 V N 6.049 125.787 119.914 -0.293 0.000 2.340 251 V HA 0.355 4.475 4.120 0.000 0.000 0.277 251 V C -0.334 175.680 176.094 -0.134 0.000 1.017 251 V CA -0.617 61.473 62.300 -0.351 0.000 0.820 251 V CB 0.165 31.702 31.823 -0.476 0.000 1.028 251 V HN 0.580 nan 8.190 nan 0.000 0.436 252 F N 2.412 122.305 119.950 -0.095 0.000 2.535 252 F HA 0.973 5.500 4.527 0.000 0.000 0.367 252 F C 0.137 175.999 175.800 0.102 0.000 1.096 252 F CA -1.608 56.436 58.000 0.073 0.000 1.088 252 F CB 1.134 40.189 39.000 0.092 0.000 1.387 252 F HN 0.436 nan 8.300 nan 0.000 0.494 253 R N -0.500 120.216 120.500 0.361 0.000 2.599 253 R HA 0.483 4.823 4.340 0.000 0.000 0.295 253 R C -1.156 175.319 176.300 0.292 0.000 0.963 253 R CA -0.720 55.494 56.100 0.189 0.000 0.883 253 R CB 1.155 31.537 30.300 0.136 0.000 1.171 253 R HN 0.675 nan 8.270 nan 0.000 0.450 254 T N 5.960 120.588 114.554 0.124 0.000 2.822 254 T HA 0.072 4.422 4.350 0.000 0.000 0.288 254 T C -1.927 172.710 174.700 -0.105 0.000 0.991 254 T CA -0.216 61.805 62.100 -0.132 0.000 1.176 254 T CB 0.261 69.068 68.868 -0.101 0.000 0.951 254 T HN 0.529 nan 8.240 nan 0.000 0.526 255 P HA 0.136 nan 4.420 nan 0.000 0.269 255 P C -2.664 174.746 177.300 0.183 0.000 1.209 255 P CA -1.556 61.557 63.100 0.022 0.000 0.776 255 P CB -0.208 31.524 31.700 0.054 0.000 0.876 256 P HA 0.011 nan 4.420 nan 0.000 0.271 256 P C -0.329 177.026 177.300 0.092 0.000 1.216 256 P CA 0.165 63.317 63.100 0.086 0.000 0.771 256 P CB 0.236 31.971 31.700 0.057 0.000 0.864 257 Y N 3.297 123.332 120.300 -0.442 0.000 2.330 257 Y HA 0.238 4.788 4.550 0.000 0.000 0.341 257 Y C 1.809 177.381 175.900 -0.547 0.000 1.278 257 Y CA -0.401 57.139 58.100 -0.933 0.000 1.453 257 Y CB 0.464 38.052 38.460 -1.454 0.000 1.342 257 Y HN 0.550 nan 8.280 nan 0.000 0.590 258 A N 1.967 123.968 122.820 -1.365 0.000 1.908 258 A HA -0.154 4.166 4.320 0.000 0.000 0.218 258 A C 0.699 177.926 177.584 -0.596 0.000 1.181 258 A CA 1.687 53.302 52.037 -0.704 0.000 0.627 258 A CB -0.735 17.874 19.000 -0.652 0.000 0.818 258 A HN 0.707 nan 8.150 nan 0.000 0.445 259 D N -0.459 119.409 120.400 -0.885 0.000 2.339 259 D HA 0.339 4.979 4.640 0.000 0.000 0.241 259 D C -2.612 173.544 176.300 -0.239 0.000 1.183 259 D CA -2.213 51.535 54.000 -0.420 0.000 0.859 259 D CB 1.155 41.764 40.800 -0.318 0.000 1.067 259 D HN 0.071 nan 8.370 nan 0.000 0.484 260 P HA 0.237 nan 4.420 nan 0.000 0.274 260 P C -0.346 176.914 177.300 -0.067 0.000 1.673 260 P CA -0.151 62.888 63.100 -0.103 0.000 1.193 260 P CB 0.707 32.357 31.700 -0.083 0.000 1.571 261 S N -0.732 114.930 115.700 -0.064 0.000 3.022 261 S HA 0.232 4.702 4.470 0.000 0.000 0.247 261 S C 0.205 174.785 174.600 -0.032 0.000 0.845 261 S CA -0.317 57.858 58.200 -0.041 0.000 1.104 261 S CB -0.498 62.679 63.200 -0.038 0.000 1.228 261 S HN -0.071 nan 8.310 nan 0.000 0.532 262 L N 1.693 122.898 121.223 -0.030 0.000 2.453 262 L HA 0.062 4.402 4.340 0.000 0.000 0.283 262 L C 1.163 178.026 176.870 -0.011 0.000 1.284 262 L CA 1.626 56.458 54.840 -0.013 0.000 0.822 262 L CB 0.488 42.537 42.059 -0.016 0.000 1.081 262 L HN 0.400 nan 8.230 nan 0.000 0.562 263 Q N 0.081 119.878 119.800 -0.005 0.000 2.398 263 Q HA 0.476 4.817 4.340 0.000 0.000 0.238 263 Q C -0.729 175.271 176.000 -0.000 0.000 0.761 263 Q CA 0.403 56.204 55.803 -0.003 0.000 0.960 263 Q CB 0.461 29.198 28.738 -0.002 0.000 1.288 263 Q HN 0.659 nan 8.270 nan 0.000 0.503 264 A N 1.534 124.356 122.820 0.003 0.000 2.384 264 A HA 0.705 5.025 4.320 0.000 0.000 0.312 264 A C -2.511 175.077 177.584 0.006 0.000 1.113 264 A CA -1.932 50.108 52.037 0.006 0.000 0.779 264 A CB 0.583 19.589 19.000 0.010 0.000 1.307 264 A HN -0.037 nan 8.150 nan 0.000 0.436 265 P HA 0.076 nan 4.420 nan 0.000 0.262 265 P C -0.105 177.205 177.300 0.016 0.000 1.455 265 P CA 0.421 63.527 63.100 0.009 0.000 1.217 265 P CB 0.033 31.738 31.700 0.009 0.000 1.625 266 V N 5.690 125.602 119.914 -0.003 0.000 2.572 266 V HA 0.120 4.241 4.120 0.000 0.000 0.291 266 V C 0.957 177.068 176.094 0.028 0.000 1.039 266 V CA -0.188 62.114 62.300 0.005 0.000 1.055 266 V CB 0.061 31.857 31.823 -0.046 0.000 0.969 266 V HN 0.478 nan 8.190 nan 0.000 0.482 267 R N 7.318 127.867 120.500 0.082 0.000 2.724 267 R HA 0.298 4.638 4.340 0.000 0.000 0.284 267 R C -0.163 176.249 176.300 0.186 0.000 1.481 267 R CA -0.021 56.154 56.100 0.126 0.000 1.652 267 R CB -0.642 29.707 30.300 0.083 0.000 1.175 267 R HN 0.635 nan 8.270 nan 0.000 0.613 268 V N -0.023 120.049 119.914 0.264 0.000 4.211 268 V HA 0.194 4.314 4.120 0.000 0.000 0.290 268 V C 0.116 176.385 176.094 0.292 0.000 0.968 268 V CA -0.029 62.494 62.300 0.372 0.000 1.013 268 V CB -0.223 31.998 31.823 0.664 0.000 1.181 268 V HN 0.600 nan 8.190 nan 0.000 0.451 269 S N 1.322 117.181 115.700 0.265 0.000 2.614 269 S HA 0.659 5.129 4.470 0.000 0.000 0.275 269 S C -0.592 173.926 174.600 -0.136 0.000 1.161 269 S CA -0.496 57.754 58.200 0.084 0.000 0.969 269 S CB 1.363 64.605 63.200 0.071 0.000 1.059 269 S HN 1.091 nan 8.310 nan 0.000 0.482 270 M N 2.380 121.775 119.600 -0.342 0.000 2.404 270 M HA 0.757 5.237 4.480 0.000 0.000 0.338 270 M C -1.183 174.908 176.300 -0.348 0.000 1.150 270 M CA -0.376 54.495 55.300 -0.714 0.000 1.016 270 M CB 1.478 33.177 32.600 -1.502 0.000 1.672 270 M HN 0.660 nan 8.290 nan 0.000 0.448 271 Q N 2.274 121.904 119.800 -0.283 0.000 2.352 271 Q HA 0.499 4.839 4.340 0.000 0.000 0.270 271 Q C -1.778 174.162 176.000 -0.101 0.000 1.006 271 Q CA -1.143 54.574 55.803 -0.144 0.000 0.880 271 Q CB 1.532 30.217 28.738 -0.090 0.000 1.392 271 Q HN 0.675 nan 8.270 nan 0.000 0.401 272 L N 2.390 123.564 121.223 -0.081 0.000 2.559 272 L HA 0.220 4.560 4.340 0.000 0.000 0.274 272 L C 0.252 177.101 176.870 -0.036 0.000 1.205 272 L CA 1.089 55.900 54.840 -0.049 0.000 0.907 272 L CB 0.121 42.155 42.059 -0.042 0.000 1.153 272 L HN 0.707 nan 8.230 nan 0.000 0.490 273 R N 3.740 124.241 120.500 0.002 0.000 2.637 273 R HA 0.560 4.900 4.340 0.000 0.000 0.291 273 R C -0.569 175.697 176.300 -0.056 0.000 0.963 273 R CA -0.854 55.198 56.100 -0.080 0.000 0.901 273 R CB 1.024 31.184 30.300 -0.235 0.000 1.160 273 R HN 0.606 nan 8.270 nan 0.000 0.457 274 R N 5.594 126.034 120.500 -0.099 0.000 2.247 274 R HA 0.278 4.619 4.340 0.000 0.000 0.329 274 R C -2.102 174.144 176.300 -0.090 0.000 1.014 274 R CA -2.031 54.025 56.100 -0.073 0.000 0.907 274 R CB 1.129 31.378 30.300 -0.085 0.000 1.146 274 R HN 0.509 nan 8.270 nan 0.000 0.499 275 P HA -0.349 nan 4.420 nan 0.000 0.214 275 P C 1.208 178.467 177.300 -0.069 0.000 1.164 275 P CA 2.469 65.533 63.100 -0.060 0.000 0.942 275 P CB 0.121 31.811 31.700 -0.017 0.000 0.791 276 S N 0.079 115.746 115.700 -0.055 0.000 2.401 276 S HA -0.292 4.178 4.470 0.000 0.000 0.236 276 S C 1.812 176.370 174.600 -0.070 0.000 1.058 276 S CA 2.227 60.393 58.200 -0.056 0.000 1.151 276 S CB -1.844 61.327 63.200 -0.050 0.000 1.049 276 S HN 0.363 nan 8.310 nan 0.000 0.432 277 D N 0.577 120.920 120.400 -0.094 0.000 2.305 277 D HA -0.014 4.626 4.640 0.000 0.000 0.206 277 D C 1.146 177.378 176.300 -0.114 0.000 0.974 277 D CA 0.579 54.512 54.000 -0.112 0.000 0.871 277 D CB -0.421 40.276 40.800 -0.171 0.000 0.947 277 D HN 0.624 nan 8.370 nan 0.000 0.516 278 R N -0.373 120.053 120.500 -0.124 0.000 3.728 278 R HA -0.132 4.209 4.340 0.000 0.000 0.478 278 R C 0.120 176.325 176.300 -0.158 0.000 0.932 278 R CA 0.844 56.855 56.100 -0.149 0.000 1.317 278 R CB -1.978 28.243 30.300 -0.132 0.000 1.987 278 R HN 0.352 nan 8.270 nan 0.000 0.509 279 E N 1.054 121.166 120.200 -0.146 0.000 2.436 279 E HA 0.159 4.509 4.350 0.000 0.000 0.262 279 E C -0.349 176.169 176.600 -0.136 0.000 1.063 279 E CA 0.690 57.009 56.400 -0.134 0.000 0.944 279 E CB 0.444 30.059 29.700 -0.142 0.000 0.950 279 E HN 0.080 nan 8.360 nan 0.000 0.444 280 L N 0.971 122.124 121.223 -0.117 0.000 2.303 280 L HA 0.284 4.624 4.340 0.000 0.000 0.256 280 L C -0.136 176.688 176.870 -0.078 0.000 1.034 280 L CA -0.416 54.357 54.840 -0.112 0.000 0.832 280 L CB 2.015 43.998 42.059 -0.128 0.000 1.403 280 L HN 0.592 nan 8.230 nan 0.000 0.419 281 S N -1.002 114.659 115.700 -0.066 0.000 2.718 281 S HA 0.542 5.013 4.470 0.000 0.000 0.300 281 S C -0.351 174.226 174.600 -0.040 0.000 1.117 281 S CA -0.697 57.475 58.200 -0.048 0.000 1.002 281 S CB 1.324 64.499 63.200 -0.042 0.000 1.092 281 S HN 0.553 nan 8.310 nan 0.000 0.542 282 E N 2.294 122.478 120.200 -0.027 0.000 2.480 282 E HA 0.188 4.539 4.350 0.000 0.000 0.258 282 E C -1.912 174.674 176.600 -0.023 0.000 0.984 282 E CA -1.194 55.195 56.400 -0.018 0.000 0.930 282 E CB 0.359 30.053 29.700 -0.009 0.000 0.936 282 E HN 0.490 nan 8.360 nan 0.000 0.466 283 P HA 0.052 nan 4.420 nan 0.000 0.275 283 P C -0.729 176.562 177.300 -0.015 0.000 1.266 283 P CA -0.477 62.605 63.100 -0.029 0.000 0.793 283 P CB 0.818 32.507 31.700 -0.018 0.000 1.074 284 M N 0.029 119.618 119.600 -0.018 0.000 2.821 284 M HA 0.373 4.853 4.480 0.000 0.000 0.294 284 M C -0.872 175.445 176.300 0.029 0.000 1.195 284 M CA -1.204 54.101 55.300 0.008 0.000 0.784 284 M CB 1.152 33.763 32.600 0.018 0.000 1.755 284 M HN 0.245 nan 8.290 nan 0.000 0.477 285 E N 1.022 121.250 120.200 0.046 0.000 2.103 285 E HA 0.282 4.632 4.350 0.000 0.000 0.254 285 E C -1.655 175.001 176.600 0.093 0.000 0.940 285 E CA -0.123 56.317 56.400 0.067 0.000 0.771 285 E CB -0.144 29.578 29.700 0.036 0.000 1.153 285 E HN 0.364 nan 8.360 nan 0.000 0.428 286 F N 2.830 122.797 119.950 0.029 0.000 2.427 286 F HA 0.225 4.752 4.527 0.000 0.000 0.352 286 F C 0.569 176.393 175.800 0.040 0.000 1.100 286 F CA -0.371 57.674 58.000 0.076 0.000 1.191 286 F CB 1.149 40.296 39.000 0.245 0.000 1.128 286 F HN 0.301 nan 8.300 nan 0.000 0.533 287 Q N 5.577 125.118 119.800 -0.432 0.000 3.122 287 Q HA 0.138 4.478 4.340 0.000 0.000 0.360 287 Q C -1.386 174.568 176.000 -0.077 0.000 1.300 287 Q CA -0.328 55.355 55.803 -0.199 0.000 0.982 287 Q CB -0.960 27.648 28.738 -0.216 0.000 1.534 287 Q HN 0.542 nan 8.270 nan 0.000 0.474 288 Y N 1.362 121.788 120.300 0.211 0.000 2.847 288 Y HA -0.130 4.420 4.550 0.000 0.000 0.370 288 Y C 0.235 176.113 175.900 -0.037 0.000 1.335 288 Y CA 0.417 58.610 58.100 0.154 0.000 1.693 288 Y CB -0.291 38.041 38.460 -0.214 0.000 1.209 288 Y HN 0.416 nan 8.280 nan 0.000 0.517 289 L N 7.179 128.512 121.223 0.183 0.000 2.469 289 L HA 0.367 4.707 4.340 0.000 0.000 0.253 289 L C -1.854 175.034 176.870 0.031 0.000 1.143 289 L CA -2.216 52.663 54.840 0.064 0.000 0.804 289 L CB 0.689 42.768 42.059 0.033 0.000 1.214 289 L HN 0.391 nan 8.230 nan 0.000 0.476 290 P HA 0.065 nan 4.420 nan 0.000 0.276 290 P C -1.155 176.148 177.300 0.005 0.000 1.253 290 P CA -0.498 62.602 63.100 0.001 0.000 0.766 290 P CB 0.221 31.921 31.700 0.000 0.000 0.845 291 D N 0.000 120.399 120.400 -0.001 0.000 6.856 291 D HA 0.000 4.640 4.640 0.000 0.000 0.175 291 D CA 0.000 54.001 54.000 0.002 0.000 0.868 291 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683