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 2ves_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIKQRTLKNI IRATGVGLHS GEKVYLTLKP APVDTGIVFS RTDLDPVVEI DATA SEQUENCE PARAENVGET TMSTTLVKGD VKVDTVEHLL SAMAGLGIDN AYVELSASEV DATA SEQUENCE PIMDGSAGPF VFLIQSAGLQ EQEAAKKFIR IKREVSVEEG DKRAVFVPFD DATA SEQUENCE GFKVSFEIDF DHPVFRGRTQ QASVDFSSTS FVKEVSRART FGFMRDIEYL DATA SEQUENCE RSQNLALGGS VENAIVVDEN RVLNEDGLRY EDEFVKHKIL DAIGDLYLLG DATA SEQUENCE NSLIGEFRGF KSGHALNNQL LRTLIADKDA WEVVTFEDAR TAPISYMRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.649 32.600 0.082 0.000 1.302 2 I N 4.413 125.096 120.570 0.188 0.000 2.337 2 I HA 0.322 4.490 4.170 -0.002 0.000 0.291 2 I C -0.032 176.199 176.117 0.189 0.000 1.046 2 I CA 0.083 61.514 61.300 0.220 0.000 1.324 2 I CB 0.575 38.783 38.000 0.347 0.000 1.409 2 I HN 0.659 nan 8.210 nan 0.000 0.494 3 K N 5.180 125.650 120.400 0.117 0.000 2.166 3 K HA 0.429 4.747 4.320 -0.002 0.000 0.245 3 K C -0.060 176.545 176.600 0.009 0.000 0.967 3 K CA -0.801 55.521 56.287 0.059 0.000 0.863 3 K CB 1.592 34.116 32.500 0.040 0.000 1.107 3 K HN 0.459 nan 8.250 nan 0.000 0.436 4 Q N 1.305 121.091 119.800 -0.024 0.000 2.454 4 Q HA 0.111 4.450 4.340 -0.002 0.000 0.247 4 Q C -0.304 175.654 176.000 -0.069 0.000 1.028 4 Q CA 0.386 56.144 55.803 -0.075 0.000 0.910 4 Q CB 0.922 29.613 28.738 -0.078 0.000 1.276 4 Q HN 0.318 nan 8.270 nan 0.000 0.489 5 R N 0.298 120.739 120.500 -0.097 0.000 2.686 5 R HA 0.515 4.854 4.340 -0.002 0.000 0.283 5 R C -1.114 175.137 176.300 -0.081 0.000 0.978 5 R CA -0.191 55.861 56.100 -0.080 0.000 0.897 5 R CB 2.191 32.431 30.300 -0.099 0.000 1.192 5 R HN 0.674 nan 8.270 nan 0.000 0.457 6 T N 2.101 116.620 114.554 -0.058 0.000 2.693 6 T HA 0.509 4.857 4.350 -0.002 0.000 0.278 6 T C -0.852 173.830 174.700 -0.031 0.000 0.994 6 T CA -0.721 61.345 62.100 -0.057 0.000 1.033 6 T CB 0.852 69.686 68.868 -0.057 0.000 1.342 6 T HN 0.393 nan 8.240 nan 0.000 0.538 7 L N 2.291 123.501 121.223 -0.021 0.000 2.375 7 L HA 0.481 4.819 4.340 -0.002 0.000 0.271 7 L C 1.653 178.529 176.870 0.010 0.000 1.107 7 L CA -0.403 54.438 54.840 0.001 0.000 0.806 7 L CB 0.910 42.976 42.059 0.011 0.000 1.146 7 L HN 0.754 nan 8.230 nan 0.000 0.447 8 K N 1.307 121.718 120.400 0.017 0.000 2.167 8 K HA 0.060 4.378 4.320 -0.002 0.000 0.203 8 K C 0.164 176.778 176.600 0.023 0.000 1.052 8 K CA 0.753 57.051 56.287 0.019 0.000 0.956 8 K CB 0.385 32.897 32.500 0.021 0.000 0.735 8 K HN 0.617 nan 8.250 nan 0.000 0.451 9 N N 0.270 118.988 118.700 0.029 0.000 2.357 9 N HA 0.201 4.939 4.740 -0.002 0.000 0.284 9 N C -0.859 174.674 175.510 0.038 0.000 1.236 9 N CA -0.643 52.426 53.050 0.032 0.000 0.774 9 N CB 1.465 39.971 38.487 0.032 0.000 1.534 9 N HN -0.124 nan 8.380 nan 0.000 0.478 10 I N 1.593 122.187 120.570 0.040 0.000 2.634 10 I HA 0.298 4.467 4.170 -0.002 0.000 0.284 10 I C 0.546 176.694 176.117 0.051 0.000 1.124 10 I CA 0.076 61.404 61.300 0.046 0.000 1.417 10 I CB 0.163 38.188 38.000 0.041 0.000 1.396 10 I HN 0.464 nan 8.210 nan 0.000 0.571 11 I N 6.193 126.800 120.570 0.061 0.000 2.686 11 I HA 0.425 4.593 4.170 -0.002 0.000 0.295 11 I C -0.701 175.465 176.117 0.082 0.000 1.114 11 I CA -0.646 60.696 61.300 0.069 0.000 1.038 11 I CB 1.991 40.035 38.000 0.075 0.000 1.238 11 I HN 0.572 nan 8.210 nan 0.000 0.420 12 R N 4.943 125.492 120.500 0.083 0.000 2.778 12 R HA 0.929 5.268 4.340 -0.002 0.000 0.277 12 R C -1.266 175.092 176.300 0.097 0.000 0.977 12 R CA -0.817 55.342 56.100 0.099 0.000 0.950 12 R CB 2.111 32.472 30.300 0.102 0.000 1.165 12 R HN 0.685 nan 8.270 nan 0.000 0.474 13 A N 0.399 123.282 122.820 0.105 0.000 2.602 13 A HA 0.713 5.032 4.320 -0.002 0.000 0.290 13 A C -1.028 176.582 177.584 0.043 0.000 1.114 13 A CA -0.688 51.392 52.037 0.073 0.000 0.683 13 A CB 1.973 21.020 19.000 0.079 0.000 1.281 13 A HN 0.710 nan 8.150 nan 0.000 0.416 14 T N -2.088 112.451 114.554 -0.025 0.000 2.883 14 T HA 0.933 5.281 4.350 -0.002 0.000 0.296 14 T C -0.086 174.558 174.700 -0.094 0.000 1.117 14 T CA -0.108 61.914 62.100 -0.128 0.000 1.006 14 T CB 1.679 70.371 68.868 -0.293 0.000 1.191 14 T HN 2.444 nan 8.240 nan 0.000 0.508 15 G N -0.403 108.329 108.800 -0.113 0.000 2.441 15 G HA2 0.527 4.486 3.960 -0.002 0.000 0.294 15 G HA3 0.527 4.486 3.960 -0.002 0.000 0.294 15 G C -1.602 173.257 174.900 -0.069 0.000 1.393 15 G CA -0.272 44.785 45.100 -0.072 0.000 0.796 15 G HN 1.031 nan 8.290 nan 0.000 0.494 16 V N 0.282 120.169 119.914 -0.045 0.000 2.649 16 V HA 0.646 4.764 4.120 -0.002 0.000 0.292 16 V C 1.183 177.265 176.094 -0.019 0.000 1.055 16 V CA 0.537 62.816 62.300 -0.034 0.000 1.023 16 V CB 1.166 32.972 31.823 -0.028 0.000 0.992 16 V HN 1.378 nan 8.190 nan 0.000 0.480 17 G N 4.749 113.540 108.800 -0.014 0.000 2.378 17 G HA2 0.272 4.231 3.960 -0.002 0.000 0.255 17 G HA3 0.272 4.231 3.960 -0.002 0.000 0.255 17 G C 0.500 175.373 174.900 -0.046 0.000 1.270 17 G CA -0.030 45.059 45.100 -0.017 0.000 0.876 17 G HN 0.939 nan 8.290 nan 0.000 0.521 18 L N 2.019 123.170 121.223 -0.120 0.000 2.042 18 L HA -0.119 4.220 4.340 -0.002 0.000 0.210 18 L C 2.389 179.177 176.870 -0.136 0.000 1.076 18 L CA 2.004 56.740 54.840 -0.172 0.000 0.749 18 L CB -0.417 41.460 42.059 -0.304 0.000 0.893 18 L HN 0.655 nan 8.230 nan 0.000 0.432 19 H N -0.957 118.111 119.070 -0.002 0.000 2.317 19 H HA 0.044 4.599 4.556 -0.002 0.000 0.304 19 H C 2.481 177.805 175.328 -0.006 0.000 1.067 19 H CA 1.624 57.668 56.048 -0.007 0.000 1.352 19 H CB -0.660 29.094 29.762 -0.013 0.000 1.398 19 H HN 0.564 nan 8.280 nan 0.000 0.510 20 S N -0.489 115.283 115.700 0.121 0.000 2.414 20 S HA 0.056 4.525 4.470 -0.002 0.000 0.227 20 S C 1.951 176.575 174.600 0.039 0.000 1.022 20 S CA 0.939 59.181 58.200 0.068 0.000 0.958 20 S CB -0.187 63.048 63.200 0.058 0.000 0.797 20 S HN 0.643 nan 8.310 nan 0.000 0.493 21 G N 0.798 109.613 108.800 0.025 0.000 2.168 21 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.263 21 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.263 21 G C -0.187 174.717 174.900 0.007 0.000 0.977 21 G CA 0.565 45.671 45.100 0.010 0.000 0.659 21 G HN 0.645 nan 8.290 nan 0.000 0.533 22 E N -0.287 119.920 120.200 0.013 0.000 2.227 22 E HA 0.485 4.834 4.350 -0.002 0.000 0.268 22 E C 0.277 176.874 176.600 -0.004 0.000 0.990 22 E CA -0.890 55.518 56.400 0.014 0.000 0.856 22 E CB 1.156 30.875 29.700 0.032 0.000 1.159 22 E HN 0.214 nan 8.360 nan 0.000 0.401 23 K N 1.587 121.975 120.400 -0.019 0.000 2.416 23 K HA 0.128 4.446 4.320 -0.002 0.000 0.283 23 K C -1.076 175.462 176.600 -0.104 0.000 1.037 23 K CA -0.122 56.106 56.287 -0.099 0.000 0.995 23 K CB 0.390 32.802 32.500 -0.145 0.000 0.938 23 K HN 0.181 nan 8.250 nan 0.000 0.475 24 V N 5.786 125.617 119.914 -0.140 0.000 2.513 24 V HA 0.246 4.365 4.120 -0.002 0.000 0.299 24 V C -0.972 175.023 176.094 -0.166 0.000 1.035 24 V CA -0.812 61.459 62.300 -0.049 0.000 0.889 24 V CB 1.051 32.888 31.823 0.023 0.000 0.988 24 V HN 0.601 nan 8.190 nan 0.000 0.440 25 Y N 4.794 125.126 120.300 0.055 0.000 2.341 25 Y HA 0.631 5.179 4.550 -0.002 0.000 0.340 25 Y C -0.080 175.865 175.900 0.074 0.000 0.997 25 Y CA -0.394 57.740 58.100 0.057 0.000 1.149 25 Y CB 1.549 40.035 38.460 0.043 0.000 1.171 25 Y HN 0.548 nan 8.280 nan 0.000 0.494 26 L N 3.370 124.708 121.223 0.192 0.000 2.346 26 L HA 0.772 5.110 4.340 -0.002 0.000 0.276 26 L C -0.689 176.275 176.870 0.157 0.000 1.006 26 L CA 0.013 54.957 54.840 0.173 0.000 0.817 26 L CB 1.829 43.997 42.059 0.182 0.000 1.272 26 L HN 0.567 nan 8.230 nan 0.000 0.421 27 T N 5.714 120.348 114.554 0.134 0.000 2.879 27 T HA 0.526 4.875 4.350 -0.002 0.000 0.290 27 T C -0.678 174.076 174.700 0.091 0.000 0.993 27 T CA -0.386 61.778 62.100 0.107 0.000 0.975 27 T CB 1.141 70.061 68.868 0.087 0.000 0.981 27 T HN 0.432 nan 8.240 nan 0.000 0.439 28 L N 3.578 124.853 121.223 0.086 0.000 2.282 28 L HA 0.595 4.934 4.340 -0.002 0.000 0.288 28 L C 0.237 177.147 176.870 0.067 0.000 1.033 28 L CA -0.769 54.110 54.840 0.064 0.000 0.807 28 L CB 1.056 43.154 42.059 0.064 0.000 1.209 28 L HN 0.384 nan 8.230 nan 0.000 0.423 29 K N 3.361 123.809 120.400 0.081 0.000 2.328 29 K HA 0.554 4.873 4.320 -0.002 0.000 0.246 29 K C -2.599 174.055 176.600 0.090 0.000 0.955 29 K CA -1.981 54.367 56.287 0.102 0.000 0.817 29 K CB 2.192 34.783 32.500 0.150 0.000 1.208 29 K HN 0.192 nan 8.250 nan 0.000 0.432 30 P HA 0.051 nan 4.420 nan 0.000 0.270 30 P C -1.334 176.011 177.300 0.075 0.000 1.223 30 P CA -0.121 63.004 63.100 0.042 0.000 0.785 30 P CB 0.658 32.382 31.700 0.039 0.000 0.923 31 A N 2.124 124.925 122.820 -0.031 0.000 2.572 31 A HA 0.721 5.039 4.320 -0.002 0.000 0.295 31 A C -2.853 174.689 177.584 -0.069 0.000 1.072 31 A CA -1.792 50.194 52.037 -0.084 0.000 0.691 31 A CB 0.630 19.323 19.000 -0.511 0.000 1.291 31 A HN 0.271 nan 8.150 nan 0.000 0.404 32 P HA 0.227 nan 4.420 nan 0.000 0.271 32 P C 0.027 177.288 177.300 -0.066 0.000 1.233 32 P CA -0.232 62.851 63.100 -0.027 0.000 0.789 32 P CB 0.353 32.055 31.700 0.004 0.000 0.951 33 V N 2.440 122.324 119.914 -0.050 0.000 2.843 33 V HA -0.135 3.984 4.120 -0.002 0.000 0.305 33 V C 0.801 176.853 176.094 -0.070 0.000 1.120 33 V CA 1.354 63.619 62.300 -0.059 0.000 1.254 33 V CB -0.803 30.997 31.823 -0.039 0.000 0.901 33 V HN 0.779 nan 8.190 nan 0.000 0.503 34 D N 2.282 122.629 120.400 -0.088 0.000 3.059 34 D HA -0.178 4.460 4.640 -0.002 0.000 0.220 34 D C 1.363 177.598 176.300 -0.109 0.000 1.169 34 D CA 1.456 55.400 54.000 -0.094 0.000 0.902 34 D CB -1.206 39.555 40.800 -0.065 0.000 1.116 34 D HN 0.795 nan 8.370 nan 0.000 0.417 35 T N -0.843 113.628 114.554 -0.139 0.000 2.896 35 T HA 0.295 4.644 4.350 -0.002 0.000 0.263 35 T C 1.359 175.935 174.700 -0.206 0.000 1.050 35 T CA 1.448 63.442 62.100 -0.177 0.000 1.140 35 T CB 0.050 68.752 68.868 -0.277 0.000 0.877 35 T HN 0.769 nan 8.240 nan 0.000 0.457 36 G N 1.479 110.146 108.800 -0.223 0.000 2.693 36 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.226 36 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.226 36 G C -0.649 174.086 174.900 -0.275 0.000 1.354 36 G CA -0.688 44.265 45.100 -0.245 0.000 0.873 36 G HN 0.338 nan 8.290 nan 0.000 0.562 37 I N 0.607 121.023 120.570 -0.257 0.000 2.342 37 I HA 0.501 4.669 4.170 -0.002 0.000 0.291 37 I C 0.616 176.574 176.117 -0.265 0.000 1.010 37 I CA -0.505 60.626 61.300 -0.282 0.000 1.308 37 I CB 0.642 38.506 38.000 -0.225 0.000 1.400 37 I HN 0.417 nan 8.210 nan 0.000 0.488 38 V N 7.220 126.943 119.914 -0.318 0.000 2.531 38 V HA 0.406 4.524 4.120 -0.002 0.000 0.301 38 V C -0.328 175.680 176.094 -0.145 0.000 1.034 38 V CA -0.650 61.575 62.300 -0.125 0.000 0.865 38 V CB 1.816 33.634 31.823 -0.009 0.000 0.995 38 V HN 0.351 nan 8.190 nan 0.000 0.424 39 F N 2.812 122.787 119.950 0.043 0.000 2.384 39 F HA 0.627 5.152 4.527 -0.003 0.000 0.338 39 F C 0.809 176.650 175.800 0.068 0.000 1.103 39 F CA 0.000 58.029 58.000 0.049 0.000 1.157 39 F CB 1.847 40.853 39.000 0.010 0.000 1.167 39 F HN 0.542 nan 8.300 nan 0.000 0.529 40 S N 3.043 118.879 115.700 0.227 0.000 2.547 40 S HA 0.592 5.061 4.470 -0.002 0.000 0.281 40 S C -0.917 173.752 174.600 0.114 0.000 1.118 40 S CA -1.232 57.050 58.200 0.136 0.000 0.947 40 S CB 1.879 65.118 63.200 0.065 0.000 1.053 40 S HN 0.505 nan 8.310 nan 0.000 0.482 41 R N 2.724 123.272 120.500 0.081 0.000 2.287 41 R HA 0.284 4.623 4.340 -0.002 0.000 0.327 41 R C 0.815 177.139 176.300 0.040 0.000 1.109 41 R CA 0.013 56.151 56.100 0.064 0.000 1.013 41 R CB 0.305 30.634 30.300 0.049 0.000 1.126 41 R HN 0.981 nan 8.270 nan 0.000 0.503 42 T N -2.863 111.715 114.554 0.040 0.000 3.129 42 T HA -0.067 4.281 4.350 -0.002 0.000 0.251 42 T C 1.004 175.712 174.700 0.012 0.000 1.117 42 T CA 0.188 62.298 62.100 0.017 0.000 1.034 42 T CB 0.079 68.954 68.868 0.011 0.000 0.968 42 T HN 0.425 nan 8.240 nan 0.000 0.526 43 D N 1.221 121.636 120.400 0.025 0.000 2.317 43 D HA 0.006 4.644 4.640 -0.002 0.000 0.211 43 D C 0.727 177.034 176.300 0.011 0.000 0.966 43 D CA 0.044 54.055 54.000 0.019 0.000 0.876 43 D CB -0.126 40.695 40.800 0.034 0.000 0.927 43 D HN 0.399 nan 8.370 nan 0.000 0.519 44 L N 0.387 121.617 121.223 0.012 0.000 2.379 44 L HA 0.367 4.706 4.340 -0.002 0.000 0.269 44 L C -0.266 176.604 176.870 0.001 0.000 1.084 44 L CA -0.583 54.261 54.840 0.007 0.000 0.802 44 L CB 1.223 43.289 42.059 0.011 0.000 1.175 44 L HN -0.183 nan 8.230 nan 0.000 0.448 45 D N 2.339 122.738 120.400 -0.002 0.000 2.479 45 D HA 0.358 4.996 4.640 -0.002 0.000 0.246 45 D C -2.182 174.115 176.300 -0.004 0.000 1.336 45 D CA -1.028 52.968 54.000 -0.006 0.000 0.967 45 D CB 1.372 42.167 40.800 -0.008 0.000 1.275 45 D HN 0.269 nan 8.370 nan 0.000 0.577 46 P HA 0.215 nan 4.420 nan 0.000 0.272 46 P C -0.210 177.087 177.300 -0.005 0.000 1.230 46 P CA -0.534 62.562 63.100 -0.007 0.000 0.788 46 P CB 0.658 32.354 31.700 -0.007 0.000 0.949 47 V N 1.276 121.184 119.914 -0.010 0.000 2.655 47 V HA 0.024 4.142 4.120 -0.002 0.000 0.300 47 V C 0.521 176.616 176.094 0.001 0.000 1.044 47 V CA -0.096 62.200 62.300 -0.006 0.000 1.095 47 V CB 1.058 32.868 31.823 -0.021 0.000 0.952 47 V HN 0.280 nan 8.190 nan 0.000 0.485 48 V N 5.174 125.096 119.914 0.014 0.000 2.417 48 V HA 0.397 4.516 4.120 -0.002 0.000 0.291 48 V C -0.009 176.111 176.094 0.042 0.000 1.024 48 V CA -0.703 61.610 62.300 0.023 0.000 0.861 48 V CB 1.525 33.362 31.823 0.022 0.000 0.985 48 V HN 0.928 nan 8.190 nan 0.000 0.436 49 E N 4.920 125.149 120.200 0.048 0.000 2.204 49 E HA 0.654 5.003 4.350 -0.002 0.000 0.276 49 E C -1.113 175.538 176.600 0.086 0.000 0.974 49 E CA -0.625 55.825 56.400 0.082 0.000 0.815 49 E CB 2.563 32.315 29.700 0.087 0.000 1.119 49 E HN 0.545 nan 8.360 nan 0.000 0.393 50 I N 3.379 124.023 120.570 0.124 0.000 2.476 50 I HA 0.253 4.421 4.170 -0.002 0.000 0.281 50 I C -2.496 173.707 176.117 0.144 0.000 1.040 50 I CA -2.515 58.849 61.300 0.108 0.000 1.094 50 I CB 1.608 39.659 38.000 0.085 0.000 1.219 50 I HN 0.145 nan 8.210 nan 0.000 0.450 51 P HA 0.006 nan 4.420 nan 0.000 0.265 51 P C -0.048 177.296 177.300 0.073 0.000 1.193 51 P CA -0.158 62.972 63.100 0.050 0.000 0.765 51 P CB 0.708 32.410 31.700 0.002 0.000 0.823 52 A N 5.035 127.906 122.820 0.086 0.000 2.981 52 A HA 0.171 4.489 4.320 -0.002 0.000 0.280 52 A C 0.234 177.808 177.584 -0.018 0.000 1.743 52 A CA 0.116 52.218 52.037 0.108 0.000 1.430 52 A CB -0.838 18.276 19.000 0.189 0.000 1.085 52 A HN 0.282 nan 8.150 nan 0.000 0.597 53 R N 0.547 121.033 120.500 -0.023 0.000 2.744 53 R HA 0.567 4.906 4.340 -0.002 0.000 0.279 53 R C 1.015 177.290 176.300 -0.041 0.000 0.977 53 R CA -0.072 55.992 56.100 -0.060 0.000 0.906 53 R CB 1.483 31.744 30.300 -0.066 0.000 1.197 53 R HN 0.436 nan 8.270 nan 0.000 0.463 54 A N 1.550 124.340 122.820 -0.049 0.000 1.986 54 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 54 A C 1.341 178.914 177.584 -0.018 0.000 1.171 54 A CA 1.786 53.806 52.037 -0.028 0.000 0.640 54 A CB -0.197 18.786 19.000 -0.029 0.000 0.811 54 A HN 0.732 nan 8.150 nan 0.000 0.451 55 E N 0.306 120.493 120.200 -0.022 0.000 2.418 55 E HA -0.053 4.296 4.350 -0.002 0.000 0.197 55 E C 0.939 177.533 176.600 -0.010 0.000 1.026 55 E CA 0.732 57.125 56.400 -0.012 0.000 0.862 55 E CB -0.057 29.635 29.700 -0.012 0.000 0.799 55 E HN 0.576 nan 8.360 nan 0.000 0.518 56 N N -0.222 118.470 118.700 -0.013 0.000 2.280 56 N HA 0.035 4.774 4.740 -0.002 0.000 0.192 56 N C -0.543 174.955 175.510 -0.021 0.000 1.109 56 N CA 0.052 53.094 53.050 -0.013 0.000 0.855 56 N CB 0.734 39.217 38.487 -0.007 0.000 0.974 56 N HN -0.033 nan 8.380 nan 0.000 0.482 57 V N 0.538 120.440 119.914 -0.020 0.000 2.637 57 V HA 0.332 4.450 4.120 -0.002 0.000 0.296 57 V C 1.331 177.413 176.094 -0.020 0.000 1.046 57 V CA 0.052 62.337 62.300 -0.026 0.000 1.066 57 V CB 1.112 32.926 31.823 -0.015 0.000 0.968 57 V HN 0.236 nan 8.190 nan 0.000 0.483 58 G N 3.784 112.567 108.800 -0.029 0.000 2.968 58 G HA2 0.247 4.206 3.960 -0.002 0.000 0.206 58 G HA3 0.247 4.206 3.960 -0.002 0.000 0.206 58 G C 0.046 174.937 174.900 -0.015 0.000 2.051 58 G CA -0.341 44.746 45.100 -0.021 0.000 0.773 58 G HN 0.619 nan 8.290 nan 0.000 0.741 59 E N 0.474 120.661 120.200 -0.021 0.000 2.383 59 E HA 0.381 4.729 4.350 -0.002 0.000 0.264 59 E C -0.080 176.516 176.600 -0.005 0.000 1.050 59 E CA 0.388 56.782 56.400 -0.010 0.000 0.896 59 E CB 0.902 30.592 29.700 -0.015 0.000 0.982 59 E HN 0.428 nan 8.360 nan 0.000 0.424 60 T N -1.464 113.105 114.554 0.025 0.000 3.571 60 T HA 0.153 4.502 4.350 -0.002 0.000 0.292 60 T C 0.767 175.531 174.700 0.107 0.000 0.994 60 T CA -0.504 61.634 62.100 0.063 0.000 0.996 60 T CB 0.354 69.277 68.868 0.093 0.000 1.185 60 T HN 0.218 nan 8.240 nan 0.000 0.482 61 T N 1.589 116.190 114.554 0.077 0.000 2.643 61 T HA 0.170 4.519 4.350 -0.002 0.000 0.256 61 T C 1.741 176.520 174.700 0.132 0.000 1.061 61 T CA 1.013 63.165 62.100 0.087 0.000 1.163 61 T CB -0.111 68.790 68.868 0.055 0.000 0.865 61 T HN 0.310 nan 8.240 nan 0.000 0.407 62 M N 0.452 120.130 119.600 0.131 0.000 2.691 62 M HA 0.198 4.677 4.480 -0.002 0.000 0.261 62 M C 0.983 177.398 176.300 0.191 0.000 1.227 62 M CA 0.297 55.693 55.300 0.161 0.000 1.197 62 M CB 0.386 33.072 32.600 0.142 0.000 1.294 62 M HN 0.259 nan 8.290 nan 0.000 0.508 63 S N -0.859 114.859 115.700 0.030 0.000 2.740 63 S HA 0.466 4.934 4.470 -0.002 0.000 0.300 63 S C -0.313 174.062 174.600 -0.375 0.000 1.147 63 S CA -0.763 57.258 58.200 -0.298 0.000 0.871 63 S CB 1.830 64.892 63.200 -0.229 0.000 1.173 63 S HN 0.056 nan 8.310 nan 0.000 0.510 64 T N 2.313 116.540 114.554 -0.544 0.000 2.780 64 T HA 0.546 4.894 4.350 -0.002 0.000 0.294 64 T C -0.546 174.025 174.700 -0.215 0.000 0.949 64 T CA -0.032 61.888 62.100 -0.299 0.000 1.074 64 T CB 0.695 69.403 68.868 -0.265 0.000 0.910 64 T HN 0.657 nan 8.240 nan 0.000 0.501 65 T N 4.523 118.992 114.554 -0.142 0.000 2.797 65 T HA 0.540 4.889 4.350 -0.002 0.000 0.279 65 T C -0.133 174.493 174.700 -0.124 0.000 0.991 65 T CA -0.649 61.372 62.100 -0.132 0.000 0.979 65 T CB 0.726 69.544 68.868 -0.083 0.000 0.943 65 T HN 0.328 nan 8.240 nan 0.000 0.444 66 L N 3.528 124.655 121.223 -0.160 0.000 2.322 66 L HA 0.818 5.157 4.340 -0.002 0.000 0.279 66 L C -0.133 176.686 176.870 -0.084 0.000 1.036 66 L CA -1.110 53.657 54.840 -0.121 0.000 0.807 66 L CB 1.517 43.479 42.059 -0.161 0.000 1.226 66 L HN 0.451 nan 8.230 nan 0.000 0.433 67 V N 0.492 120.377 119.914 -0.048 0.000 2.925 67 V HA 0.642 4.761 4.120 -0.002 0.000 0.311 67 V C -0.891 175.194 176.094 -0.015 0.000 1.104 67 V CA -0.839 61.442 62.300 -0.032 0.000 0.954 67 V CB 1.969 33.775 31.823 -0.028 0.000 1.022 67 V HN 0.804 nan 8.190 nan 0.000 0.427 68 K N 2.735 123.130 120.400 -0.008 0.000 2.640 68 K HA 0.623 4.941 4.320 -0.002 0.000 0.245 68 K C 0.579 177.179 176.600 -0.001 0.000 0.962 68 K CA 0.398 56.685 56.287 0.000 0.000 0.896 68 K CB 1.196 33.701 32.500 0.009 0.000 1.147 68 K HN 1.940 nan 8.250 nan 0.000 0.445 69 G N 4.057 112.856 108.800 -0.002 0.000 2.596 69 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.304 69 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.304 69 G C 0.308 175.204 174.900 -0.006 0.000 1.189 69 G CA 0.763 45.861 45.100 -0.003 0.000 0.986 69 G HN 0.814 nan 8.290 nan 0.000 0.548 70 D N 0.371 120.768 120.400 -0.005 0.000 2.339 70 D HA 0.262 4.900 4.640 -0.002 0.000 0.217 70 D C 1.085 177.379 176.300 -0.009 0.000 1.050 70 D CA 0.581 54.577 54.000 -0.008 0.000 0.856 70 D CB -0.057 40.739 40.800 -0.007 0.000 0.922 70 D HN 0.545 nan 8.370 nan 0.000 0.518 71 V N 1.222 121.132 119.914 -0.007 0.000 2.465 71 V HA 0.304 4.423 4.120 -0.002 0.000 0.279 71 V C 0.309 176.394 176.094 -0.014 0.000 1.045 71 V CA -0.622 61.675 62.300 -0.006 0.000 0.938 71 V CB 1.084 32.909 31.823 0.003 0.000 0.986 71 V HN 0.216 nan 8.190 nan 0.000 0.467 72 K N 3.377 123.765 120.400 -0.021 0.000 2.443 72 K HA 0.909 5.228 4.320 -0.002 0.000 0.251 72 K C -1.860 174.706 176.600 -0.056 0.000 0.972 72 K CA -0.948 55.314 56.287 -0.042 0.000 0.833 72 K CB 2.566 35.039 32.500 -0.045 0.000 1.317 72 K HN 0.249 nan 8.250 nan 0.000 0.441 73 V N 2.149 121.996 119.914 -0.112 0.000 2.524 73 V HA 0.238 4.357 4.120 -0.002 0.000 0.297 73 V C -1.302 174.656 176.094 -0.228 0.000 1.035 73 V CA -0.696 61.498 62.300 -0.177 0.000 0.867 73 V CB 1.256 32.897 31.823 -0.304 0.000 1.004 73 V HN 1.057 nan 8.190 nan 0.000 0.426 74 D N 1.274 121.582 120.400 -0.154 0.000 2.506 74 D HA 0.589 5.227 4.640 -0.002 0.000 0.254 74 D C 0.284 176.471 176.300 -0.188 0.000 1.089 74 D CA -0.299 53.611 54.000 -0.150 0.000 1.050 74 D CB 1.266 42.050 40.800 -0.027 0.000 1.221 74 D HN 0.492 nan 8.370 nan 0.000 0.589 75 T N -1.770 112.661 114.554 -0.205 0.000 4.290 75 T HA -0.156 4.192 4.350 -0.002 0.000 0.334 75 T C 0.997 175.528 174.700 -0.282 0.000 0.761 75 T CA 0.876 62.826 62.100 -0.250 0.000 1.950 75 T CB -2.379 66.379 68.868 -0.184 0.000 1.898 75 T HN 0.816 nan 8.240 nan 0.000 0.906 76 V N -0.469 119.253 119.914 -0.320 0.000 2.951 76 V HA -0.030 4.089 4.120 -0.002 0.000 0.255 76 V C 2.518 178.522 176.094 -0.151 0.000 1.088 76 V CA 1.404 63.529 62.300 -0.291 0.000 1.109 76 V CB -0.162 31.387 31.823 -0.456 0.000 0.724 76 V HN 0.724 nan 8.190 nan 0.000 0.471 77 E N 1.146 121.227 120.200 -0.198 0.000 2.150 77 E HA -0.286 4.062 4.350 -0.002 0.000 0.193 77 E C 1.900 178.547 176.600 0.079 0.000 0.985 77 E CA 2.118 58.482 56.400 -0.061 0.000 0.814 77 E CB -0.956 28.706 29.700 -0.062 0.000 0.752 77 E HN 0.842 nan 8.360 nan 0.000 0.466 78 H N 0.812 119.895 119.070 0.022 0.000 2.326 78 H HA 0.030 4.584 4.556 -0.002 0.000 0.301 78 H C 2.486 177.806 175.328 -0.013 0.000 1.081 78 H CA 1.051 57.160 56.048 0.101 0.000 1.334 78 H CB 0.095 30.014 29.762 0.262 0.000 1.385 78 H HN 0.082 nan 8.280 nan 0.000 0.504 79 L N 0.829 121.879 121.223 -0.289 0.000 2.017 79 L HA -0.173 4.165 4.340 -0.002 0.000 0.208 79 L C 2.037 178.813 176.870 -0.155 0.000 1.073 79 L CA 1.121 55.577 54.840 -0.639 0.000 0.745 79 L CB -0.224 41.306 42.059 -0.881 0.000 0.894 79 L HN 0.241 nan 8.230 nan 0.000 0.432 80 L N -1.062 120.149 121.223 -0.020 0.000 2.079 80 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 80 L C 2.756 179.614 176.870 -0.020 0.000 1.081 80 L CA 1.317 56.193 54.840 0.059 0.000 0.752 80 L CB -0.637 41.514 42.059 0.154 0.000 0.896 80 L HN 0.306 nan 8.230 nan 0.000 0.433 81 S N -0.454 115.270 115.700 0.040 0.000 2.370 81 S HA -0.208 4.261 4.470 -0.002 0.000 0.226 81 S C 2.105 176.644 174.600 -0.102 0.000 1.033 81 S CA 1.369 59.597 58.200 0.048 0.000 1.011 81 S CB -0.066 63.306 63.200 0.286 0.000 0.852 81 S HN 0.490 nan 8.310 nan 0.000 0.457 82 A N 1.503 124.367 122.820 0.074 0.000 1.898 82 A HA -0.001 4.317 4.320 -0.002 0.000 0.216 82 A C 2.212 179.727 177.584 -0.116 0.000 1.181 82 A CA 1.415 53.501 52.037 0.083 0.000 0.620 82 A CB -0.514 18.635 19.000 0.248 0.000 0.819 82 A HN 0.502 nan 8.150 nan 0.000 0.442 83 M N -0.221 119.292 119.600 -0.144 0.000 2.080 83 M HA -0.157 4.322 4.480 -0.002 0.000 0.260 83 M C 2.545 178.572 176.300 -0.454 0.000 1.068 83 M CA 1.736 56.921 55.300 -0.192 0.000 1.109 83 M CB -1.509 31.047 32.600 -0.074 0.000 1.342 83 M HN 0.488 nan 8.290 nan 0.000 0.405 84 A N 0.375 122.698 122.820 -0.829 0.000 1.877 84 A HA -0.036 4.282 4.320 -0.002 0.000 0.216 84 A C 2.451 179.800 177.584 -0.392 0.000 1.186 84 A CA 2.077 53.460 52.037 -1.089 0.000 0.620 84 A CB -1.513 16.840 19.000 -1.078 0.000 0.822 84 A HN 0.525 nan 8.150 nan 0.000 0.443 85 G N -0.435 108.020 108.800 -0.573 0.000 2.442 85 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.219 85 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.219 85 G C 1.332 176.172 174.900 -0.100 0.000 1.141 85 G CA 1.081 45.787 45.100 -0.656 0.000 0.763 85 G HN 0.453 nan 8.290 nan 0.000 0.554 86 L N 0.295 121.477 121.223 -0.068 0.000 2.607 86 L HA 0.315 4.653 4.340 -0.002 0.000 0.228 86 L C 1.730 178.611 176.870 0.017 0.000 1.123 86 L CA 0.261 55.129 54.840 0.047 0.000 0.890 86 L CB 0.102 42.182 42.059 0.034 0.000 1.103 86 L HN 0.333 nan 8.230 nan 0.000 0.468 87 G N 1.301 110.053 108.800 -0.080 0.000 2.198 87 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.257 87 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.257 87 G C 0.064 174.786 174.900 -0.296 0.000 1.042 87 G CA -0.377 44.458 45.100 -0.443 0.000 0.791 87 G HN 0.160 nan 8.290 nan 0.000 0.502 88 I N 1.226 121.696 120.570 -0.167 0.000 2.322 88 I HA 0.199 4.368 4.170 -0.002 0.000 0.292 88 I C 0.920 177.014 176.117 -0.039 0.000 1.060 88 I CA -0.623 60.618 61.300 -0.099 0.000 1.309 88 I CB 0.762 38.722 38.000 -0.067 0.000 1.415 88 I HN 0.098 nan 8.210 nan 0.000 0.492 89 D N 4.443 124.788 120.400 -0.092 0.000 2.162 89 D HA -0.009 4.629 4.640 -0.002 0.000 0.205 89 D C 0.222 176.439 176.300 -0.138 0.000 0.964 89 D CA 1.247 55.184 54.000 -0.107 0.000 0.847 89 D CB 0.556 41.262 40.800 -0.156 0.000 0.988 89 D HN 0.495 nan 8.370 nan 0.000 0.480 90 N N 0.170 118.782 118.700 -0.146 0.000 2.346 90 N HA 0.554 5.292 4.740 -0.002 0.000 0.289 90 N C -1.030 174.351 175.510 -0.215 0.000 1.027 90 N CA -0.211 52.719 53.050 -0.200 0.000 0.864 90 N CB 2.803 41.182 38.487 -0.180 0.000 1.370 90 N HN -0.028 nan 8.380 nan 0.000 0.481 91 A N 1.737 124.369 122.820 -0.314 0.000 2.599 91 A HA 0.526 4.845 4.320 -0.002 0.000 0.294 91 A C -2.076 175.243 177.584 -0.441 0.000 1.055 91 A CA -0.671 51.190 52.037 -0.294 0.000 0.683 91 A CB 0.865 19.762 19.000 -0.171 0.000 1.278 91 A HN 0.515 nan 8.150 nan 0.000 0.412 92 Y N 0.373 120.602 120.300 -0.118 0.000 2.323 92 Y HA 0.514 5.062 4.550 -0.002 0.000 0.331 92 Y C 0.213 176.017 175.900 -0.161 0.000 1.092 92 Y CA -0.496 57.523 58.100 -0.135 0.000 1.150 92 Y CB 2.084 40.500 38.460 -0.074 0.000 1.200 92 Y HN 0.383 nan 8.280 nan 0.000 0.472 93 V N 4.087 123.950 119.914 -0.084 0.000 2.304 93 V HA 0.224 4.342 4.120 -0.002 0.000 0.278 93 V C -0.476 175.648 176.094 0.050 0.000 1.018 93 V CA -1.022 61.211 62.300 -0.112 0.000 0.814 93 V CB 0.650 32.206 31.823 -0.446 0.000 1.021 93 V HN 0.753 nan 8.190 nan 0.000 0.440 94 E N 5.170 125.423 120.200 0.088 0.000 2.283 94 E HA 0.669 5.017 4.350 -0.002 0.000 0.278 94 E C -1.040 175.641 176.600 0.135 0.000 1.027 94 E CA -0.466 55.996 56.400 0.102 0.000 0.843 94 E CB 1.959 31.697 29.700 0.064 0.000 1.062 94 E HN 0.484 nan 8.360 nan 0.000 0.401 95 L N 1.393 122.701 121.223 0.141 0.000 2.401 95 L HA 0.204 4.543 4.340 -0.002 0.000 0.266 95 L C 0.852 177.796 176.870 0.123 0.000 0.991 95 L CA -0.607 54.322 54.840 0.148 0.000 0.818 95 L CB 2.064 44.217 42.059 0.156 0.000 1.321 95 L HN 0.581 nan 8.230 nan 0.000 0.413 96 S N 0.278 116.066 115.700 0.147 0.000 2.603 96 S HA 0.485 4.954 4.470 -0.002 0.000 0.220 96 S C 0.366 175.031 174.600 0.109 0.000 0.967 96 S CA 0.245 58.526 58.200 0.135 0.000 0.920 96 S CB 0.132 63.466 63.200 0.224 0.000 0.773 96 S HN 0.708 nan 8.310 nan 0.000 0.529 97 A N 1.095 123.973 122.820 0.096 0.000 2.581 97 A HA 0.691 5.009 4.320 -0.002 0.000 0.290 97 A C 0.449 178.066 177.584 0.055 0.000 1.119 97 A CA -0.123 51.957 52.037 0.072 0.000 0.670 97 A CB 0.027 19.072 19.000 0.074 0.000 1.280 97 A HN 0.582 nan 8.150 nan 0.000 0.425 98 S N -0.468 115.257 115.700 0.041 0.000 2.786 98 S HA 0.275 4.743 4.470 -0.002 0.000 0.223 98 S C 0.153 174.761 174.600 0.013 0.000 0.956 98 S CA 0.738 58.951 58.200 0.021 0.000 0.961 98 S CB -0.973 62.237 63.200 0.017 0.000 0.784 98 S HN 0.870 nan 8.310 nan 0.000 0.519 99 E N -0.714 119.499 120.200 0.020 0.000 2.372 99 E HA 0.514 4.862 4.350 -0.002 0.000 0.279 99 E C -1.488 175.118 176.600 0.010 0.000 0.946 99 E CA -1.245 55.153 56.400 -0.005 0.000 0.769 99 E CB 1.427 31.138 29.700 0.018 0.000 1.230 99 E HN -0.039 nan 8.360 nan 0.000 0.442 100 V N 2.942 122.847 119.914 -0.015 0.000 2.572 100 V HA 0.209 4.327 4.120 -0.002 0.000 0.291 100 V C -1.799 174.350 176.094 0.091 0.000 1.039 100 V CA -1.243 61.094 62.300 0.061 0.000 1.055 100 V CB 0.389 32.226 31.823 0.023 0.000 0.969 100 V HN 0.679 nan 8.190 nan 0.000 0.482 101 P HA 0.007 nan 4.420 nan 0.000 0.265 101 P C 0.699 178.107 177.300 0.179 0.000 1.187 101 P CA 0.018 63.189 63.100 0.118 0.000 0.766 101 P CB 0.870 32.631 31.700 0.102 0.000 0.820 102 I N 3.687 124.313 120.570 0.093 0.000 2.546 102 I HA -0.189 3.979 4.170 -0.002 0.000 0.255 102 I C 1.454 177.644 176.117 0.122 0.000 1.163 102 I CA 1.132 62.505 61.300 0.123 0.000 1.457 102 I CB -0.565 37.460 38.000 0.042 0.000 1.092 102 I HN 0.282 nan 8.210 nan 0.000 0.434 103 M N 0.359 119.981 119.600 0.036 0.000 7.319 103 M HA -0.335 4.144 4.480 -0.002 0.000 0.305 103 M C 1.121 177.396 176.300 -0.041 0.000 0.480 103 M CA 2.295 57.562 55.300 -0.054 0.000 1.311 103 M CB -2.436 30.032 32.600 -0.221 0.000 0.421 103 M HN 0.500 nan 8.290 nan 0.000 0.673 104 D N 0.869 121.231 120.400 -0.063 0.000 2.340 104 D HA 0.411 5.050 4.640 -0.002 0.000 0.217 104 D C 1.299 177.575 176.300 -0.041 0.000 1.081 104 D CA 1.327 55.295 54.000 -0.053 0.000 0.842 104 D CB -0.115 40.645 40.800 -0.067 0.000 0.934 104 D HN 1.183 nan 8.370 nan 0.000 0.511 105 G N -0.019 108.789 108.800 0.012 0.000 2.176 105 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.253 105 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.253 105 G C 0.408 175.269 174.900 -0.065 0.000 0.979 105 G CA 0.557 45.674 45.100 0.028 0.000 0.641 105 G HN 0.889 nan 8.290 nan 0.000 0.530 106 S N -1.246 114.418 115.700 -0.059 0.000 2.798 106 S HA 0.854 5.323 4.470 -0.002 0.000 0.312 106 S C 1.176 175.784 174.600 0.014 0.000 1.122 106 S CA 0.299 58.447 58.200 -0.086 0.000 0.949 106 S CB 1.781 64.929 63.200 -0.088 0.000 1.235 106 S HN 1.600 nan 8.310 nan 0.000 0.552 107 A N -0.286 122.560 122.820 0.045 0.000 2.308 107 A HA 0.487 4.806 4.320 -0.002 0.000 0.217 107 A C 1.828 179.433 177.584 0.035 0.000 1.216 107 A CA 0.532 52.717 52.037 0.247 0.000 0.864 107 A CB -1.350 17.836 19.000 0.309 0.000 0.902 107 A HN 1.075 nan 8.150 nan 0.000 0.499 108 G N 1.531 110.219 108.800 -0.186 0.000 2.459 108 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.217 108 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.217 108 G C -0.251 174.191 174.900 -0.762 0.000 1.183 108 G CA 1.375 46.170 45.100 -0.509 0.000 0.776 108 G HN 0.463 nan 8.290 nan 0.000 0.552 109 P HA -0.116 nan 4.420 nan 0.000 0.216 109 P C 1.409 178.522 177.300 -0.311 0.000 1.153 109 P CA 1.055 63.964 63.100 -0.318 0.000 0.858 109 P CB -0.190 31.205 31.700 -0.509 0.000 0.789 110 F N -1.511 118.422 119.950 -0.030 0.000 2.163 110 F HA -0.120 4.406 4.527 -0.002 0.000 0.297 110 F C 2.367 178.164 175.800 -0.006 0.000 1.094 110 F CA 0.530 58.542 58.000 0.020 0.000 1.290 110 F CB -1.374 37.661 39.000 0.059 0.000 1.017 110 F HN -0.298 nan 8.300 nan 0.000 0.483 111 V N 0.413 120.365 119.914 0.063 0.000 2.282 111 V HA -0.350 3.769 4.120 -0.002 0.000 0.249 111 V C 2.160 178.273 176.094 0.032 0.000 1.057 111 V CA 2.031 64.329 62.300 -0.003 0.000 1.032 111 V CB -0.828 30.917 31.823 -0.130 0.000 0.645 111 V HN 0.303 nan 8.190 nan 0.000 0.447 112 F N -0.815 119.183 119.950 0.080 0.000 2.171 112 F HA -0.149 4.377 4.527 -0.002 0.000 0.300 112 F C 2.226 178.057 175.800 0.051 0.000 1.090 112 F CA 0.969 58.996 58.000 0.045 0.000 1.293 112 F CB -0.372 38.631 39.000 0.005 0.000 1.013 112 F HN 0.110 nan 8.300 nan 0.000 0.486 113 L N -0.003 121.357 121.223 0.228 0.000 2.027 113 L HA -0.212 4.126 4.340 -0.002 0.000 0.206 113 L C 2.336 179.294 176.870 0.146 0.000 1.074 113 L CA 1.239 56.183 54.840 0.172 0.000 0.745 113 L CB -0.571 41.595 42.059 0.179 0.000 0.898 113 L HN 0.122 nan 8.230 nan 0.000 0.433 114 I N -0.576 120.081 120.570 0.145 0.000 2.163 114 I HA -0.348 3.820 4.170 -0.002 0.000 0.243 114 I C 2.647 178.824 176.117 0.101 0.000 1.085 114 I CA 1.419 62.783 61.300 0.107 0.000 1.347 114 I CB -0.307 37.749 38.000 0.093 0.000 1.044 114 I HN 0.326 nan 8.210 nan 0.000 0.408 115 Q N -0.304 119.573 119.800 0.129 0.000 2.084 115 Q HA -0.220 4.119 4.340 -0.002 0.000 0.202 115 Q C 2.430 178.490 176.000 0.100 0.000 0.978 115 Q CA 1.951 57.827 55.803 0.123 0.000 0.844 115 Q CB -0.217 28.623 28.738 0.171 0.000 0.898 115 Q HN 0.403 nan 8.270 nan 0.000 0.426 116 S N -0.117 115.648 115.700 0.107 0.000 2.383 116 S HA -0.107 4.362 4.470 -0.002 0.000 0.227 116 S C 1.941 176.579 174.600 0.064 0.000 1.026 116 S CA 0.969 59.216 58.200 0.078 0.000 0.981 116 S CB -0.141 63.107 63.200 0.081 0.000 0.818 116 S HN 0.457 nan 8.310 nan 0.000 0.472 117 A N 0.314 123.176 122.820 0.069 0.000 1.969 117 A HA 0.436 4.754 4.320 -0.002 0.000 0.218 117 A C 1.416 179.027 177.584 0.046 0.000 1.169 117 A CA 1.181 53.252 52.037 0.056 0.000 0.635 117 A CB -1.374 17.661 19.000 0.058 0.000 0.810 117 A HN 1.462 nan 8.150 nan 0.000 0.445 118 G N -2.336 106.493 108.800 0.049 0.000 2.712 118 G HA2 0.104 4.062 3.960 -0.002 0.000 0.686 118 G HA3 0.104 4.062 3.960 -0.002 0.000 0.686 118 G C -0.869 174.051 174.900 0.032 0.000 1.321 118 G CA -0.345 44.780 45.100 0.041 0.000 0.813 118 G HN 0.637 nan 8.290 nan 0.000 0.599 119 L N 0.553 121.793 121.223 0.029 0.000 2.334 119 L HA 0.814 5.152 4.340 -0.002 0.000 0.275 119 L C 0.323 177.200 176.870 0.013 0.000 1.036 119 L CA -0.585 54.265 54.840 0.017 0.000 0.807 119 L CB 1.861 43.932 42.059 0.019 0.000 1.231 119 L HN 0.870 nan 8.230 nan 0.000 0.438 120 Q N 2.177 121.978 119.800 0.002 0.000 2.294 120 Q HA 0.338 4.676 4.340 -0.002 0.000 0.264 120 Q C -1.253 174.743 176.000 -0.007 0.000 0.992 120 Q CA -0.396 55.408 55.803 0.002 0.000 0.747 120 Q CB 1.263 30.002 28.738 0.002 0.000 1.262 120 Q HN 0.440 nan 8.270 nan 0.000 0.452 121 E N 2.563 122.763 120.200 -0.000 0.000 2.373 121 E HA 0.143 4.492 4.350 -0.002 0.000 0.267 121 E C -0.596 176.002 176.600 -0.004 0.000 1.032 121 E CA 0.082 56.481 56.400 -0.003 0.000 0.889 121 E CB 0.953 30.660 29.700 0.010 0.000 0.984 121 E HN 0.640 nan 8.360 nan 0.000 0.425 122 Q N 1.030 120.824 119.800 -0.010 0.000 2.351 122 Q HA 0.228 4.566 4.340 -0.002 0.000 0.273 122 Q C -0.458 175.541 176.000 -0.003 0.000 1.077 122 Q CA -0.828 54.969 55.803 -0.010 0.000 0.843 122 Q CB 1.578 30.302 28.738 -0.024 0.000 1.367 122 Q HN 0.249 nan 8.270 nan 0.000 0.449 123 E N 1.119 121.318 120.200 -0.000 0.000 2.110 123 E HA 0.385 4.734 4.350 -0.002 0.000 0.300 123 E C -1.144 175.458 176.600 0.003 0.000 1.278 123 E CA -0.103 56.301 56.400 0.006 0.000 1.365 123 E CB 0.162 29.866 29.700 0.007 0.000 1.283 123 E HN 0.524 nan 8.360 nan 0.000 0.490 124 A N 0.310 123.132 122.820 0.003 0.000 2.577 124 A HA 0.646 4.964 4.320 -0.002 0.000 0.297 124 A C -0.618 176.973 177.584 0.011 0.000 1.060 124 A CA -0.507 51.531 52.037 0.001 0.000 0.697 124 A CB 1.187 20.179 19.000 -0.014 0.000 1.281 124 A HN 0.287 nan 8.150 nan 0.000 0.402 125 A N 1.650 124.484 122.820 0.023 0.000 2.520 125 A HA 0.454 4.773 4.320 -0.002 0.000 0.245 125 A C 0.488 178.093 177.584 0.036 0.000 1.072 125 A CA 0.270 52.339 52.037 0.052 0.000 0.761 125 A CB -0.070 18.963 19.000 0.055 0.000 1.004 125 A HN 0.811 nan 8.150 nan 0.000 0.499 126 K N 2.493 122.935 120.400 0.070 0.000 2.379 126 K HA 0.116 4.435 4.320 -0.002 0.000 0.284 126 K C -0.352 176.254 176.600 0.010 0.000 1.044 126 K CA 0.132 56.405 56.287 -0.023 0.000 0.974 126 K CB 0.264 32.738 32.500 -0.043 0.000 0.962 126 K HN 0.672 nan 8.250 nan 0.000 0.474 127 K N 3.788 124.117 120.400 -0.118 0.000 2.172 127 K HA 0.255 4.573 4.320 -0.002 0.000 0.276 127 K C -0.778 175.707 176.600 -0.192 0.000 1.013 127 K CA -0.382 55.876 56.287 -0.048 0.000 0.913 127 K CB 0.739 33.203 32.500 -0.060 0.000 1.055 127 K HN 0.289 nan 8.250 nan 0.000 0.461 128 F N 1.869 121.844 119.950 0.042 0.000 2.546 128 F HA 0.399 4.924 4.527 -0.003 0.000 0.320 128 F C 0.116 175.935 175.800 0.031 0.000 1.076 128 F CA -1.195 56.846 58.000 0.069 0.000 0.928 128 F CB 1.188 40.313 39.000 0.208 0.000 1.189 128 F HN 0.167 nan 8.300 nan 0.000 0.465 129 I N 2.774 123.443 120.570 0.165 0.000 2.307 129 I HA 0.316 4.485 4.170 -0.002 0.000 0.289 129 I C -0.035 176.159 176.117 0.128 0.000 1.021 129 I CA -0.444 60.915 61.300 0.100 0.000 1.224 129 I CB 1.085 39.023 38.000 -0.103 0.000 1.376 129 I HN 0.566 nan 8.210 nan 0.000 0.470 130 R N 6.507 127.114 120.500 0.177 0.000 2.265 130 R HA 0.439 4.777 4.340 -0.002 0.000 0.319 130 R C -0.428 175.960 176.300 0.146 0.000 1.006 130 R CA -0.739 55.451 56.100 0.151 0.000 0.880 130 R CB 0.992 31.375 30.300 0.137 0.000 1.077 130 R HN 0.391 nan 8.270 nan 0.000 0.454 131 I N 5.667 126.297 120.570 0.100 0.000 2.517 131 I HA -0.011 4.158 4.170 -0.002 0.000 0.285 131 I C 1.015 177.204 176.117 0.121 0.000 1.106 131 I CA 0.602 61.959 61.300 0.095 0.000 1.402 131 I CB 1.135 39.171 38.000 0.060 0.000 1.399 131 I HN 0.735 nan 8.210 nan 0.000 0.535 132 K N 6.222 126.695 120.400 0.121 0.000 2.335 132 K HA 0.153 4.471 4.320 -0.002 0.000 0.195 132 K C 0.393 177.042 176.600 0.081 0.000 1.058 132 K CA 0.318 56.655 56.287 0.084 0.000 0.988 132 K CB 0.675 33.203 32.500 0.047 0.000 0.880 132 K HN 0.632 nan 8.250 nan 0.000 0.513 133 R N 0.400 120.961 120.500 0.102 0.000 2.795 133 R HA 0.279 4.618 4.340 -0.002 0.000 0.268 133 R C -0.861 175.518 176.300 0.132 0.000 1.041 133 R CA -0.943 55.216 56.100 0.099 0.000 0.927 133 R CB 0.823 31.166 30.300 0.073 0.000 1.235 133 R HN -0.229 nan 8.270 nan 0.000 0.463 134 E N 1.561 121.831 120.200 0.117 0.000 2.384 134 E HA 0.203 4.552 4.350 -0.002 0.000 0.266 134 E C -1.127 175.559 176.600 0.142 0.000 1.012 134 E CA -0.081 56.398 56.400 0.130 0.000 0.901 134 E CB 1.226 30.977 29.700 0.085 0.000 0.967 134 E HN 0.385 nan 8.360 nan 0.000 0.435 135 V N 3.214 123.240 119.914 0.185 0.000 2.841 135 V HA 0.463 4.582 4.120 -0.002 0.000 0.310 135 V C -0.469 175.690 176.094 0.108 0.000 1.090 135 V CA -0.650 61.757 62.300 0.178 0.000 0.930 135 V CB 1.969 33.966 31.823 0.290 0.000 1.014 135 V HN 0.818 nan 8.190 nan 0.000 0.425 136 S N 2.490 118.222 115.700 0.054 0.000 2.570 136 S HA 0.935 5.403 4.470 -0.002 0.000 0.270 136 S C -0.991 173.605 174.600 -0.008 0.000 1.149 136 S CA -0.586 57.605 58.200 -0.015 0.000 0.837 136 S CB 1.984 65.161 63.200 -0.037 0.000 1.124 136 S HN 1.676 nan 8.310 nan 0.000 0.465 137 V N -1.144 118.749 119.914 -0.036 0.000 3.040 137 V HA 0.984 5.103 4.120 -0.002 0.000 0.312 137 V C -0.999 175.077 176.094 -0.030 0.000 1.115 137 V CA -0.914 61.376 62.300 -0.016 0.000 0.998 137 V CB 1.377 33.200 31.823 0.000 0.000 1.042 137 V HN 1.269 nan 8.190 nan 0.000 0.433 138 E N 1.132 121.324 120.200 -0.014 0.000 2.383 138 E HA 0.683 5.031 4.350 -0.002 0.000 0.275 138 E C -1.344 175.255 176.600 -0.002 0.000 0.918 138 E CA -0.824 55.569 56.400 -0.012 0.000 0.764 138 E CB 3.084 32.776 29.700 -0.013 0.000 1.252 138 E HN 0.852 nan 8.360 nan 0.000 0.449 139 E N 2.068 122.268 120.200 -0.000 0.000 2.409 139 E HA 0.342 4.690 4.350 -0.002 0.000 0.259 139 E C 0.353 176.954 176.600 0.002 0.000 0.932 139 E CA 0.218 56.620 56.400 0.003 0.000 0.809 139 E CB 0.754 30.457 29.700 0.005 0.000 1.341 139 E HN 0.929 nan 8.360 nan 0.000 0.405 140 G N 5.474 114.277 108.800 0.004 0.000 2.596 140 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.304 140 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.304 140 G C 0.570 175.480 174.900 0.016 0.000 1.189 140 G CA 0.728 45.831 45.100 0.005 0.000 0.986 140 G HN 0.720 nan 8.290 nan 0.000 0.548 141 D N 1.606 122.020 120.400 0.025 0.000 2.340 141 D HA 0.130 4.768 4.640 -0.002 0.000 0.220 141 D C 0.850 177.225 176.300 0.124 0.000 1.039 141 D CA 0.747 54.794 54.000 0.078 0.000 0.866 141 D CB -0.070 40.787 40.800 0.094 0.000 0.913 141 D HN 0.660 nan 8.370 nan 0.000 0.523 142 K N 0.380 120.797 120.400 0.028 0.000 2.174 142 K HA 0.563 4.881 4.320 -0.002 0.000 0.275 142 K C -0.051 176.558 176.600 0.015 0.000 1.015 142 K CA -0.437 55.842 56.287 -0.012 0.000 0.933 142 K CB 1.509 33.973 32.500 -0.059 0.000 1.025 142 K HN -0.093 nan 8.250 nan 0.000 0.463 143 R N 0.573 121.075 120.500 0.002 0.000 2.698 143 R HA 0.630 4.968 4.340 -0.002 0.000 0.275 143 R C -1.569 174.632 176.300 -0.165 0.000 1.001 143 R CA -0.801 55.266 56.100 -0.056 0.000 0.896 143 R CB 2.271 32.546 30.300 -0.042 0.000 1.218 143 R HN 0.697 nan 8.270 nan 0.000 0.462 144 A N 1.828 124.527 122.820 -0.202 0.000 2.427 144 A HA 0.727 5.046 4.320 -0.002 0.000 0.298 144 A C -1.344 176.004 177.584 -0.393 0.000 1.036 144 A CA -0.643 51.173 52.037 -0.368 0.000 0.701 144 A CB 1.648 20.549 19.000 -0.165 0.000 1.250 144 A HN 0.344 nan 8.150 nan 0.000 0.412 145 V N 1.921 121.476 119.914 -0.598 0.000 2.760 145 V HA 0.523 4.642 4.120 -0.002 0.000 0.309 145 V C -1.012 174.858 176.094 -0.373 0.000 1.077 145 V CA -0.437 61.641 62.300 -0.369 0.000 0.910 145 V CB 1.861 33.538 31.823 -0.243 0.000 1.008 145 V HN 0.808 nan 8.190 nan 0.000 0.424 146 F N 3.292 123.241 119.950 -0.003 0.000 2.443 146 F HA 0.779 5.304 4.527 -0.002 0.000 0.335 146 F C 0.155 175.997 175.800 0.070 0.000 1.104 146 F CA -0.901 57.151 58.000 0.087 0.000 1.013 146 F CB 2.118 41.210 39.000 0.152 0.000 1.136 146 F HN 0.439 nan 8.300 nan 0.000 0.470 147 V N 1.164 121.264 119.914 0.309 0.000 3.040 147 V HA 0.660 4.778 4.120 -0.002 0.000 0.312 147 V C -2.974 173.265 176.094 0.242 0.000 1.115 147 V CA -3.196 59.233 62.300 0.214 0.000 0.998 147 V CB 1.785 33.690 31.823 0.136 0.000 1.042 147 V HN 0.394 nan 8.190 nan 0.000 0.433 148 P HA 0.427 nan 4.420 nan 0.000 0.268 148 P C -1.212 176.271 177.300 0.305 0.000 1.205 148 P CA 0.406 63.633 63.100 0.211 0.000 0.771 148 P CB 0.081 31.867 31.700 0.144 0.000 0.858 149 F N 1.531 121.549 119.950 0.114 0.000 2.639 149 F HA 0.222 4.748 4.527 -0.002 0.000 0.320 149 F C -1.236 174.629 175.800 0.108 0.000 1.128 149 F CA -0.937 57.129 58.000 0.108 0.000 1.037 149 F CB 1.493 40.572 39.000 0.131 0.000 1.288 149 F HN 0.105 nan 8.300 nan 0.000 0.463 150 D N 3.942 123.963 120.400 -0.632 0.000 2.551 150 D HA 0.548 5.187 4.640 -0.002 0.000 0.223 150 D C 0.289 176.261 176.300 -0.546 0.000 1.144 150 D CA 1.588 55.325 54.000 -0.438 0.000 1.025 150 D CB 0.030 40.636 40.800 -0.323 0.000 1.085 150 D HN 1.021 nan 8.370 nan 0.000 0.506 151 G N 1.271 109.977 108.800 -0.158 0.000 2.356 151 G HA2 0.187 4.146 3.960 -0.002 0.000 0.266 151 G HA3 0.187 4.146 3.960 -0.002 0.000 0.266 151 G C -1.883 173.368 174.900 0.585 0.000 1.312 151 G CA -0.955 44.242 45.100 0.162 0.000 0.922 151 G HN 0.160 nan 8.290 nan 0.000 0.480 152 F N 1.594 121.830 119.950 0.478 0.000 2.562 152 F HA 0.811 5.336 4.527 -0.002 0.000 0.319 152 F C -0.393 175.587 175.800 0.299 0.000 1.154 152 F CA -1.196 57.015 58.000 0.351 0.000 0.931 152 F CB 1.999 41.076 39.000 0.129 0.000 1.198 152 F HN 0.545 nan 8.300 nan 0.000 0.444 153 K N 5.770 126.010 120.400 -0.267 0.000 2.443 153 K HA 0.768 5.086 4.320 -0.002 0.000 0.252 153 K C -2.191 174.143 176.600 -0.442 0.000 0.933 153 K CA -0.670 55.347 56.287 -0.449 0.000 0.792 153 K CB 2.038 34.037 32.500 -0.834 0.000 1.185 153 K HN 0.454 nan 8.250 nan 0.000 0.425 154 V N 2.713 122.440 119.914 -0.312 0.000 2.483 154 V HA 0.400 4.519 4.120 -0.002 0.000 0.297 154 V C -0.803 175.333 176.094 0.070 0.000 1.027 154 V CA -0.759 61.498 62.300 -0.072 0.000 0.855 154 V CB 1.653 33.402 31.823 -0.123 0.000 0.995 154 V HN 0.800 nan 8.190 nan 0.000 0.424 155 S N 4.310 120.106 115.700 0.161 0.000 2.532 155 S HA 0.861 5.330 4.470 -0.002 0.000 0.301 155 S C -1.064 173.693 174.600 0.261 0.000 1.083 155 S CA -0.478 57.805 58.200 0.138 0.000 1.025 155 S CB 1.872 65.079 63.200 0.011 0.000 1.056 155 S HN 0.583 nan 8.310 nan 0.000 0.494 156 F N 1.178 121.190 119.950 0.104 0.000 2.641 156 F HA 0.487 5.013 4.527 -0.002 0.000 0.308 156 F C -0.777 175.093 175.800 0.116 0.000 1.105 156 F CA -0.387 57.694 58.000 0.135 0.000 0.964 156 F CB 1.650 40.754 39.000 0.173 0.000 1.294 156 F HN 0.605 nan 8.300 nan 0.000 0.442 157 E N 5.715 126.035 120.200 0.199 0.000 2.275 157 E HA 0.572 4.921 4.350 -0.002 0.000 0.270 157 E C -1.448 175.280 176.600 0.213 0.000 0.882 157 E CA -0.732 55.831 56.400 0.271 0.000 0.758 157 E CB 1.953 31.802 29.700 0.249 0.000 1.195 157 E HN 0.633 nan 8.360 nan 0.000 0.419 158 I N -0.119 120.553 120.570 0.170 0.000 3.100 158 I HA 0.716 4.885 4.170 -0.002 0.000 0.312 158 I C -0.716 175.289 176.117 -0.186 0.000 1.063 158 I CA -0.784 60.450 61.300 -0.110 0.000 1.031 158 I CB 1.907 39.883 38.000 -0.039 0.000 1.243 158 I HN 0.379 nan 8.210 nan 0.000 0.483 159 D N 2.260 122.363 120.400 -0.496 0.000 2.328 159 D HA 0.413 5.052 4.640 -0.002 0.000 0.243 159 D C -1.828 174.135 176.300 -0.562 0.000 1.324 159 D CA -0.145 53.662 54.000 -0.322 0.000 0.966 159 D CB 0.517 41.274 40.800 -0.072 0.000 1.324 159 D HN 0.444 nan 8.370 nan 0.000 0.549 160 F N 1.369 121.170 119.950 -0.247 0.000 2.458 160 F HA 0.349 4.875 4.527 -0.002 0.000 0.336 160 F C 1.128 176.832 175.800 -0.160 0.000 1.114 160 F CA -0.735 57.079 58.000 -0.309 0.000 0.987 160 F CB 1.865 40.456 39.000 -0.680 0.000 1.130 160 F HN 0.082 nan 8.300 nan 0.000 0.458 161 D N 0.124 120.483 120.400 -0.070 0.000 2.395 161 D HA 0.013 4.652 4.640 -0.002 0.000 0.213 161 D C 0.433 176.741 176.300 0.012 0.000 1.110 161 D CA 0.136 54.119 54.000 -0.029 0.000 0.835 161 D CB 0.002 40.763 40.800 -0.065 0.000 0.965 161 D HN 0.436 nan 8.370 nan 0.000 0.505 162 H N 0.802 120.047 119.070 0.291 0.000 2.790 162 H HA 0.039 4.593 4.556 -0.002 0.000 0.358 162 H C -1.368 174.077 175.328 0.196 0.000 1.103 162 H CA -0.984 55.220 56.048 0.259 0.000 1.426 162 H CB 0.443 30.434 29.762 0.382 0.000 1.424 162 H HN -0.143 nan 8.280 nan 0.000 0.599 163 P HA -0.219 nan 4.420 nan 0.000 0.216 163 P C 1.821 179.156 177.300 0.058 0.000 1.157 163 P CA 0.958 64.129 63.100 0.119 0.000 0.880 163 P CB 0.100 31.851 31.700 0.084 0.000 0.791 164 V N -1.885 118.026 119.914 -0.004 0.000 2.453 164 V HA -0.233 3.886 4.120 -0.002 0.000 0.252 164 V C 1.767 177.643 176.094 -0.365 0.000 1.068 164 V CA 1.852 64.013 62.300 -0.232 0.000 1.070 164 V CB -0.998 30.569 31.823 -0.428 0.000 0.664 164 V HN -0.018 nan 8.190 nan 0.000 0.461 165 F N -0.419 119.503 119.950 -0.047 0.000 2.714 165 F HA 0.334 4.860 4.527 -0.002 0.000 0.294 165 F C 1.458 177.262 175.800 0.006 0.000 1.120 165 F CA -0.241 57.714 58.000 -0.074 0.000 1.398 165 F CB 0.084 39.074 39.000 -0.017 0.000 1.120 165 F HN -0.115 nan 8.300 nan 0.000 0.589 166 R N 0.768 121.382 120.500 0.191 0.000 2.421 166 R HA 0.270 4.609 4.340 -0.002 0.000 0.305 166 R C 1.144 177.499 176.300 0.092 0.000 1.039 166 R CA 0.896 57.075 56.100 0.131 0.000 1.003 166 R CB -0.020 30.340 30.300 0.101 0.000 0.959 166 R HN 0.424 nan 8.270 nan 0.000 0.427 167 G N 2.742 111.595 108.800 0.089 0.000 2.199 167 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.254 167 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.254 167 G C 0.315 175.264 174.900 0.082 0.000 0.982 167 G CA -0.218 44.924 45.100 0.071 0.000 0.632 167 G HN 0.528 nan 8.290 nan 0.000 0.529 168 R N 0.684 121.250 120.500 0.110 0.000 2.560 168 R HA 0.473 4.811 4.340 -0.002 0.000 0.270 168 R C 0.203 176.593 176.300 0.149 0.000 1.074 168 R CA 0.073 56.253 56.100 0.133 0.000 1.140 168 R CB 0.349 30.750 30.300 0.169 0.000 1.073 168 R HN 0.144 nan 8.270 nan 0.000 0.527 169 T N 2.880 117.523 114.554 0.149 0.000 2.829 169 T HA 0.002 4.350 4.350 -0.002 0.000 0.293 169 T C 0.760 175.567 174.700 0.178 0.000 0.970 169 T CA 0.502 62.686 62.100 0.139 0.000 1.168 169 T CB 0.438 69.376 68.868 0.117 0.000 0.911 169 T HN 0.501 nan 8.240 nan 0.000 0.535 170 Q N 1.188 121.080 119.800 0.154 0.000 2.127 170 Q HA 0.181 4.519 4.340 -0.002 0.000 0.222 170 Q C 0.173 176.274 176.000 0.169 0.000 0.794 170 Q CA -0.198 55.704 55.803 0.165 0.000 1.010 170 Q CB 0.899 29.714 28.738 0.129 0.000 1.170 170 Q HN 0.465 nan 8.270 nan 0.000 0.479 171 Q N 0.610 120.498 119.800 0.147 0.000 2.372 171 Q HA 0.773 5.112 4.340 -0.002 0.000 0.273 171 Q C -1.921 174.153 176.000 0.123 0.000 1.078 171 Q CA -0.464 55.426 55.803 0.144 0.000 0.806 171 Q CB 2.534 31.333 28.738 0.100 0.000 1.332 171 Q HN 0.138 nan 8.270 nan 0.000 0.435 172 A N 1.704 124.604 122.820 0.133 0.000 2.612 172 A HA 0.729 5.047 4.320 -0.002 0.000 0.293 172 A C -1.601 176.035 177.584 0.088 0.000 1.075 172 A CA -0.338 51.755 52.037 0.093 0.000 0.680 172 A CB 1.907 20.959 19.000 0.087 0.000 1.279 172 A HN 0.538 nan 8.150 nan 0.000 0.411 173 S N -0.278 115.448 115.700 0.044 0.000 2.547 173 S HA 0.704 5.172 4.470 -0.002 0.000 0.281 173 S C -1.524 173.077 174.600 0.002 0.000 1.118 173 S CA -0.350 57.862 58.200 0.020 0.000 0.947 173 S CB 1.456 64.650 63.200 -0.009 0.000 1.053 173 S HN 1.263 nan 8.310 nan 0.000 0.482 174 V N 4.015 123.925 119.914 -0.005 0.000 2.531 174 V HA 0.438 4.556 4.120 -0.002 0.000 0.301 174 V C -0.641 175.448 176.094 -0.010 0.000 1.034 174 V CA -0.892 61.409 62.300 0.001 0.000 0.865 174 V CB 1.888 33.733 31.823 0.036 0.000 0.995 174 V HN 0.872 nan 8.190 nan 0.000 0.424 175 D N 3.932 124.344 120.400 0.019 0.000 2.380 175 D HA 0.182 4.821 4.640 -0.002 0.000 0.230 175 D C -0.613 175.767 176.300 0.134 0.000 1.154 175 D CA -0.237 53.806 54.000 0.073 0.000 0.859 175 D CB 0.914 41.774 40.800 0.100 0.000 1.045 175 D HN 0.388 nan 8.370 nan 0.000 0.495 176 F N 3.590 123.557 119.950 0.028 0.000 2.427 176 F HA 0.307 4.833 4.527 -0.002 0.000 0.352 176 F C -0.025 175.825 175.800 0.084 0.000 1.100 176 F CA -0.123 57.924 58.000 0.078 0.000 1.191 176 F CB 0.594 39.666 39.000 0.121 0.000 1.128 176 F HN 0.239 nan 8.300 nan 0.000 0.533 177 S N 2.674 117.988 115.700 -0.642 0.000 2.671 177 S HA 0.353 4.821 4.470 -0.002 0.000 0.277 177 S C 0.268 174.372 174.600 -0.827 0.000 1.165 177 S CA -0.451 57.335 58.200 -0.690 0.000 0.822 177 S CB 1.320 64.353 63.200 -0.279 0.000 1.150 177 S HN 0.567 nan 8.310 nan 0.000 0.479 178 S N 1.028 116.432 115.700 -0.494 0.000 2.370 178 S HA -0.115 4.353 4.470 -0.002 0.000 0.226 178 S C 2.073 176.623 174.600 -0.084 0.000 1.033 178 S CA 2.205 60.282 58.200 -0.205 0.000 1.011 178 S CB -0.965 62.236 63.200 0.002 0.000 0.852 178 S HN 0.954 nan 8.310 nan 0.000 0.457 179 T N 0.891 115.387 114.554 -0.096 0.000 2.821 179 T HA -0.072 4.277 4.350 -0.002 0.000 0.267 179 T C 2.048 176.716 174.700 -0.054 0.000 1.046 179 T CA 1.411 63.485 62.100 -0.043 0.000 1.139 179 T CB -0.630 68.217 68.868 -0.036 0.000 0.871 179 T HN 0.509 nan 8.240 nan 0.000 0.454 180 S N 0.686 116.327 115.700 -0.098 0.000 2.461 180 S HA 0.060 4.528 4.470 -0.002 0.000 0.228 180 S C 1.713 176.275 174.600 -0.063 0.000 1.005 180 S CA 0.077 58.226 58.200 -0.085 0.000 0.942 180 S CB -0.874 62.278 63.200 -0.080 0.000 0.776 180 S HN 0.468 nan 8.310 nan 0.000 0.514 181 F N 2.554 122.377 119.950 -0.211 0.000 2.128 181 F HA 0.076 4.602 4.527 -0.002 0.000 0.295 181 F C 2.169 177.942 175.800 -0.045 0.000 1.100 181 F CA 1.058 58.992 58.000 -0.110 0.000 1.260 181 F CB -0.416 38.507 39.000 -0.128 0.000 1.009 181 F HN 0.048 nan 8.300 nan 0.000 0.476 182 V N 1.382 121.306 119.914 0.016 0.000 2.295 182 V HA -0.307 3.811 4.120 -0.002 0.000 0.246 182 V C 2.259 178.298 176.094 -0.092 0.000 1.049 182 V CA 2.504 64.782 62.300 -0.036 0.000 1.024 182 V CB -0.861 31.010 31.823 0.081 0.000 0.648 182 V HN 0.454 nan 8.190 nan 0.000 0.447 183 K N 0.364 120.725 120.400 -0.064 0.000 2.211 183 K HA 0.021 4.340 4.320 -0.002 0.000 0.201 183 K C 1.583 178.108 176.600 -0.125 0.000 1.052 183 K CA 1.261 57.525 56.287 -0.038 0.000 0.973 183 K CB -0.147 32.341 32.500 -0.020 0.000 0.766 183 K HN 0.444 nan 8.250 nan 0.000 0.466 184 E N 0.198 120.261 120.200 -0.228 0.000 2.476 184 E HA 0.088 4.436 4.350 -0.002 0.000 0.199 184 E C 0.874 177.207 176.600 -0.445 0.000 1.021 184 E CA 0.199 56.355 56.400 -0.408 0.000 0.907 184 E CB 0.903 30.442 29.700 -0.268 0.000 0.974 184 E HN 0.132 nan 8.360 nan 0.000 0.489 185 V N -0.044 119.673 119.914 -0.329 0.000 3.141 185 V HA -0.122 3.997 4.120 -0.002 0.000 0.225 185 V C 2.208 178.119 176.094 -0.305 0.000 1.352 185 V CA 1.007 63.130 62.300 -0.295 0.000 1.316 185 V CB 0.514 32.116 31.823 -0.367 0.000 1.126 185 V HN 0.231 nan 8.190 nan 0.000 0.493 186 S N 1.316 116.649 115.700 -0.612 0.000 2.383 186 S HA -0.223 4.245 4.470 -0.002 0.000 0.229 186 S C 1.807 176.286 174.600 -0.202 0.000 1.030 186 S CA 1.647 59.517 58.200 -0.551 0.000 1.002 186 S CB -0.423 62.461 63.200 -0.527 0.000 0.829 186 S HN 0.565 nan 8.310 nan 0.000 0.467 187 R N 1.387 121.838 120.500 -0.081 0.000 2.320 187 R HA 0.406 4.745 4.340 -0.002 0.000 0.211 187 R C 0.407 176.598 176.300 -0.182 0.000 0.931 187 R CA 0.298 56.322 56.100 -0.126 0.000 1.071 187 R CB -0.061 30.158 30.300 -0.135 0.000 1.025 187 R HN 0.502 nan 8.270 nan 0.000 0.495 188 A N 1.801 124.616 122.820 -0.010 0.000 2.451 188 A HA 0.174 4.493 4.320 -0.002 0.000 0.266 188 A C -0.062 177.574 177.584 0.085 0.000 1.119 188 A CA -0.090 51.963 52.037 0.027 0.000 0.786 188 A CB 0.155 19.288 19.000 0.222 0.000 1.061 188 A HN 0.254 nan 8.150 nan 0.000 0.503 189 R N 1.308 121.761 120.500 -0.079 0.000 2.500 189 R HA 0.386 4.725 4.340 -0.002 0.000 0.275 189 R C 0.764 176.809 176.300 -0.426 0.000 1.051 189 R CA -0.293 55.704 56.100 -0.171 0.000 1.088 189 R CB 0.745 30.938 30.300 -0.179 0.000 1.063 189 R HN 0.739 nan 8.270 nan 0.000 0.511 190 T N 1.178 115.253 114.554 -0.798 0.000 2.734 190 T HA 0.291 4.640 4.350 -0.002 0.000 0.314 190 T C -0.605 173.993 174.700 -0.170 0.000 1.057 190 T CA 0.017 61.594 62.100 -0.871 0.000 1.047 190 T CB 0.216 68.811 68.868 -0.455 0.000 0.991 190 T HN 0.407 nan 8.240 nan 0.000 0.540 191 F N -1.092 118.779 119.950 -0.131 0.000 2.645 191 F HA 0.813 5.339 4.527 -0.002 0.000 0.310 191 F C -0.255 175.579 175.800 0.058 0.000 1.102 191 F CA -0.680 57.328 58.000 0.013 0.000 0.952 191 F CB 1.207 40.339 39.000 0.220 0.000 1.326 191 F HN 0.859 nan 8.300 nan 0.000 0.456 192 G N 0.464 109.385 108.800 0.201 0.000 2.506 192 G HA2 0.498 4.457 3.960 -0.002 0.000 0.292 192 G HA3 0.498 4.457 3.960 -0.002 0.000 0.292 192 G C -2.351 172.580 174.900 0.052 0.000 1.425 192 G CA -1.074 44.105 45.100 0.133 0.000 0.788 192 G HN 0.649 nan 8.290 nan 0.000 0.490 193 F N 0.745 120.728 119.950 0.055 0.000 2.399 193 F HA 0.359 4.885 4.527 -0.002 0.000 0.342 193 F C 1.789 177.599 175.800 0.017 0.000 1.106 193 F CA -0.554 57.451 58.000 0.009 0.000 1.196 193 F CB 1.880 40.856 39.000 -0.039 0.000 1.163 193 F HN 0.462 nan 8.300 nan 0.000 0.547 194 M N 3.441 123.138 119.600 0.161 0.000 2.144 194 M HA -0.201 4.277 4.480 -0.002 0.000 0.260 194 M C 2.385 178.760 176.300 0.124 0.000 1.067 194 M CA 1.775 57.140 55.300 0.108 0.000 1.095 194 M CB -0.454 32.185 32.600 0.066 0.000 1.365 194 M HN 0.609 nan 8.290 nan 0.000 0.406 195 R N -1.071 119.516 120.500 0.146 0.000 2.120 195 R HA -0.145 4.194 4.340 -0.002 0.000 0.234 195 R C 1.197 177.568 176.300 0.119 0.000 1.123 195 R CA 1.773 57.931 56.100 0.098 0.000 0.975 195 R CB -1.184 29.137 30.300 0.035 0.000 0.866 195 R HN 0.313 nan 8.270 nan 0.000 0.446 196 D N 1.248 121.737 120.400 0.149 0.000 2.149 196 D HA -0.026 4.613 4.640 -0.002 0.000 0.201 196 D C 2.111 178.518 176.300 0.177 0.000 0.972 196 D CA 1.036 55.136 54.000 0.167 0.000 0.835 196 D CB -0.118 40.784 40.800 0.170 0.000 0.966 196 D HN 0.288 nan 8.370 nan 0.000 0.476 197 I N 1.071 121.723 120.570 0.136 0.000 2.179 197 I HA -0.229 3.939 4.170 -0.002 0.000 0.242 197 I C 2.510 178.683 176.117 0.093 0.000 1.088 197 I CA 1.054 62.414 61.300 0.099 0.000 1.357 197 I CB -0.257 37.786 38.000 0.071 0.000 1.051 197 I HN 0.016 nan 8.210 nan 0.000 0.409 198 E N 0.686 120.946 120.200 0.100 0.000 2.086 198 E HA -0.329 4.020 4.350 -0.002 0.000 0.200 198 E C 2.304 178.975 176.600 0.119 0.000 1.012 198 E CA 1.901 58.357 56.400 0.093 0.000 0.812 198 E CB -0.275 29.480 29.700 0.092 0.000 0.743 198 E HN 0.505 nan 8.360 nan 0.000 0.453 199 Y N 0.914 121.229 120.300 0.025 0.000 2.242 199 Y HA -0.142 4.406 4.550 -0.003 0.000 0.291 199 Y C 1.987 177.901 175.900 0.023 0.000 1.137 199 Y CA 1.468 59.580 58.100 0.020 0.000 1.181 199 Y CB -0.180 38.291 38.460 0.018 0.000 0.989 199 Y HN 0.036 nan 8.280 nan 0.000 0.527 200 L N -0.654 120.561 121.223 -0.014 0.000 2.072 200 L HA -0.176 4.163 4.340 -0.002 0.000 0.205 200 L C 2.604 179.425 176.870 -0.081 0.000 1.079 200 L CA 0.964 55.753 54.840 -0.085 0.000 0.752 200 L CB -0.479 41.597 42.059 0.028 0.000 0.906 200 L HN 0.006 nan 8.230 nan 0.000 0.436 201 R N 0.460 120.944 120.500 -0.026 0.000 2.096 201 R HA -0.038 4.301 4.340 -0.002 0.000 0.235 201 R C 1.308 177.582 176.300 -0.042 0.000 1.127 201 R CA 0.846 56.934 56.100 -0.020 0.000 0.968 201 R CB -0.869 29.434 30.300 0.005 0.000 0.861 201 R HN 0.440 nan 8.270 nan 0.000 0.440 202 S N 1.297 116.961 115.700 -0.059 0.000 2.549 202 S HA 0.035 4.504 4.470 -0.002 0.000 0.279 202 S C 0.738 175.241 174.600 -0.161 0.000 1.321 202 S CA 0.225 58.375 58.200 -0.083 0.000 1.054 202 S CB 1.307 64.474 63.200 -0.056 0.000 0.899 202 S HN 0.448 nan 8.310 nan 0.000 0.497 203 Q N 2.115 121.842 119.800 -0.122 0.000 2.429 203 Q HA -0.324 4.014 4.340 -0.002 0.000 0.232 203 Q C -0.169 175.773 176.000 -0.096 0.000 0.724 203 Q CA 1.166 56.891 55.803 -0.129 0.000 1.287 203 Q CB -2.670 25.942 28.738 -0.210 0.000 1.429 203 Q HN 0.937 nan 8.270 nan 0.000 0.721 204 N N 0.005 118.664 118.700 -0.069 0.000 2.727 204 N HA -0.168 4.571 4.740 -0.002 0.000 0.249 204 N C -0.700 174.792 175.510 -0.030 0.000 1.048 204 N CA 1.658 54.685 53.050 -0.039 0.000 0.714 204 N CB -0.855 37.614 38.487 -0.029 0.000 0.959 204 N HN 0.530 nan 8.380 nan 0.000 0.544 205 L N -0.653 120.550 121.223 -0.034 0.000 2.286 205 L HA 0.652 4.990 4.340 -0.002 0.000 0.265 205 L C 1.240 178.135 176.870 0.042 0.000 1.012 205 L CA -0.474 54.367 54.840 0.002 0.000 0.818 205 L CB 1.305 43.350 42.059 -0.024 0.000 1.337 205 L HN 0.126 nan 8.230 nan 0.000 0.438 206 A N 1.294 124.184 122.820 0.116 0.000 2.640 206 A HA -0.194 4.125 4.320 -0.002 0.000 0.300 206 A C 1.118 178.728 177.584 0.043 0.000 1.499 206 A CA 0.750 52.845 52.037 0.096 0.000 0.759 206 A CB -1.872 17.173 19.000 0.074 0.000 1.048 206 A HN 0.700 nan 8.150 nan 0.000 0.450 207 L N -1.371 119.877 121.223 0.043 0.000 2.191 207 L HA -0.103 4.236 4.340 -0.002 0.000 0.212 207 L C 2.445 179.321 176.870 0.010 0.000 1.103 207 L CA 1.509 56.362 54.840 0.021 0.000 0.769 207 L CB -0.261 41.812 42.059 0.022 0.000 0.908 207 L HN 0.702 nan 8.230 nan 0.000 0.438 208 G N -0.607 108.195 108.800 0.002 0.000 3.042 208 G HA2 0.142 4.100 3.960 -0.002 0.000 0.212 208 G HA3 0.142 4.100 3.960 -0.002 0.000 0.212 208 G C 0.695 175.586 174.900 -0.014 0.000 1.166 208 G CA 0.218 45.312 45.100 -0.010 0.000 0.767 208 G HN 0.355 nan 8.290 nan 0.000 0.546 209 G N 0.368 109.163 108.800 -0.008 0.000 2.339 209 G HA2 0.503 4.461 3.960 -0.002 0.000 0.287 209 G HA3 0.503 4.461 3.960 -0.002 0.000 0.287 209 G C -0.073 174.827 174.900 0.001 0.000 1.163 209 G CA 0.571 45.668 45.100 -0.006 0.000 0.872 209 G HN 0.766 nan 8.290 nan 0.000 0.464 210 S N -0.262 115.436 115.700 -0.004 0.000 2.727 210 S HA 0.325 4.793 4.470 -0.002 0.000 0.278 210 S C 1.126 175.719 174.600 -0.012 0.000 1.186 210 S CA 0.095 58.292 58.200 -0.004 0.000 0.836 210 S CB 0.829 64.024 63.200 -0.008 0.000 1.186 210 S HN 1.378 nan 8.310 nan 0.000 0.499 211 V N -0.841 119.064 119.914 -0.015 0.000 2.688 211 V HA -0.068 4.050 4.120 -0.002 0.000 0.256 211 V C 1.837 177.909 176.094 -0.036 0.000 1.084 211 V CA 2.137 64.421 62.300 -0.027 0.000 1.103 211 V CB -1.553 30.252 31.823 -0.029 0.000 0.688 211 V HN 0.847 nan 8.190 nan 0.000 0.480 212 E N 2.231 122.412 120.200 -0.031 0.000 2.338 212 E HA -0.118 4.231 4.350 -0.002 0.000 0.197 212 E C 0.846 177.423 176.600 -0.039 0.000 1.007 212 E CA 1.311 57.689 56.400 -0.036 0.000 0.849 212 E CB -0.164 29.518 29.700 -0.030 0.000 0.774 212 E HN 1.012 nan 8.360 nan 0.000 0.506 213 N N -0.649 118.031 118.700 -0.033 0.000 2.387 213 N HA 0.326 5.065 4.740 -0.002 0.000 0.259 213 N C -0.776 174.713 175.510 -0.035 0.000 1.369 213 N CA -0.099 52.933 53.050 -0.030 0.000 0.867 213 N CB 1.384 39.863 38.487 -0.013 0.000 1.341 213 N HN 0.022 nan 8.380 nan 0.000 0.495 214 A N -0.054 122.738 122.820 -0.047 0.000 2.599 214 A HA 0.552 4.871 4.320 -0.002 0.000 0.294 214 A C -1.396 176.157 177.584 -0.052 0.000 1.055 214 A CA -0.867 51.140 52.037 -0.050 0.000 0.683 214 A CB 0.647 19.635 19.000 -0.021 0.000 1.278 214 A HN 0.201 nan 8.150 nan 0.000 0.412 215 I N 1.414 121.955 120.570 -0.048 0.000 2.517 215 I HA 0.304 4.473 4.170 -0.002 0.000 0.285 215 I C -0.382 175.751 176.117 0.025 0.000 1.106 215 I CA -0.133 61.136 61.300 -0.053 0.000 1.402 215 I CB 0.936 38.852 38.000 -0.141 0.000 1.399 215 I HN 0.283 nan 8.210 nan 0.000 0.535 216 V N 7.516 127.420 119.914 -0.018 0.000 2.417 216 V HA 0.463 4.582 4.120 -0.002 0.000 0.291 216 V C 0.095 176.141 176.094 -0.080 0.000 1.024 216 V CA -0.645 61.640 62.300 -0.024 0.000 0.861 216 V CB 1.688 33.501 31.823 -0.018 0.000 0.985 216 V HN 0.565 nan 8.190 nan 0.000 0.436 217 V N 1.447 121.256 119.914 -0.176 0.000 2.919 217 V HA 0.921 5.040 4.120 -0.002 0.000 0.316 217 V C -0.567 175.382 176.094 -0.242 0.000 1.077 217 V CA -0.653 61.465 62.300 -0.302 0.000 0.977 217 V CB 2.094 33.551 31.823 -0.609 0.000 1.039 217 V HN 0.851 nan 8.190 nan 0.000 0.441 218 D N 0.548 120.860 120.400 -0.147 0.000 2.627 218 D HA 0.350 4.989 4.640 -0.002 0.000 0.259 218 D C 0.891 177.233 176.300 0.071 0.000 1.164 218 D CA -0.180 53.845 54.000 0.041 0.000 1.087 218 D CB 0.790 41.615 40.800 0.042 0.000 1.217 218 D HN 0.548 nan 8.370 nan 0.000 0.630 219 E N -0.795 119.499 120.200 0.156 0.000 2.160 219 E HA -0.167 4.181 4.350 -0.002 0.000 0.195 219 E C 0.815 177.459 176.600 0.072 0.000 0.991 219 E CA 1.873 58.367 56.400 0.157 0.000 0.810 219 E CB -0.206 29.552 29.700 0.097 0.000 0.742 219 E HN 0.531 nan 8.360 nan 0.000 0.466 220 N N -1.153 117.553 118.700 0.010 0.000 2.397 220 N HA 0.128 4.866 4.740 -0.002 0.000 0.190 220 N C -0.147 175.323 175.510 -0.067 0.000 1.099 220 N CA 0.073 53.115 53.050 -0.013 0.000 0.876 220 N CB 0.562 39.051 38.487 0.002 0.000 1.143 220 N HN 0.008 nan 8.380 nan 0.000 0.468 221 R N -0.508 119.934 120.500 -0.096 0.000 2.764 221 R HA 0.504 4.842 4.340 -0.002 0.000 0.270 221 R C -1.600 174.614 176.300 -0.144 0.000 1.014 221 R CA -0.773 55.260 56.100 -0.111 0.000 0.904 221 R CB 1.030 31.291 30.300 -0.066 0.000 1.236 221 R HN -0.290 nan 8.270 nan 0.000 0.466 222 V N 2.963 122.802 119.914 -0.124 0.000 2.488 222 V HA 0.124 4.242 4.120 -0.002 0.000 0.277 222 V C 1.270 177.315 176.094 -0.081 0.000 1.046 222 V CA -0.262 61.975 62.300 -0.106 0.000 0.986 222 V CB 1.161 32.936 31.823 -0.080 0.000 0.989 222 V HN 0.655 nan 8.190 nan 0.000 0.475 223 L N 3.004 124.181 121.223 -0.076 0.000 2.416 223 L HA 0.159 4.497 4.340 -0.002 0.000 0.216 223 L C 0.662 177.501 176.870 -0.052 0.000 1.098 223 L CA 0.048 54.855 54.840 -0.055 0.000 0.840 223 L CB -0.222 41.810 42.059 -0.044 0.000 0.981 223 L HN 0.629 nan 8.230 nan 0.000 0.462 224 N N 1.207 119.870 118.700 -0.062 0.000 2.412 224 N HA -0.067 4.671 4.740 -0.002 0.000 0.258 224 N C 0.924 176.399 175.510 -0.059 0.000 1.236 224 N CA 0.180 53.192 53.050 -0.063 0.000 0.882 224 N CB 0.429 38.867 38.487 -0.082 0.000 1.066 224 N HN 0.111 nan 8.380 nan 0.000 0.465 225 E N 0.806 120.976 120.200 -0.050 0.000 2.160 225 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 225 E C -0.066 176.504 176.600 -0.049 0.000 0.991 225 E CA 1.006 57.380 56.400 -0.044 0.000 0.810 225 E CB 0.112 29.789 29.700 -0.037 0.000 0.742 225 E HN 0.587 nan 8.360 nan 0.000 0.466 226 D N -0.754 119.611 120.400 -0.058 0.000 2.369 226 D HA 0.144 4.783 4.640 -0.002 0.000 0.211 226 D C 1.030 177.285 176.300 -0.076 0.000 1.077 226 D CA 0.696 54.659 54.000 -0.062 0.000 0.842 226 D CB 0.780 41.542 40.800 -0.063 0.000 0.947 226 D HN 0.184 nan 8.370 nan 0.000 0.509 227 G N 1.141 109.891 108.800 -0.084 0.000 2.539 227 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.256 227 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.256 227 G C -0.411 174.406 174.900 -0.139 0.000 1.233 227 G CA -0.464 44.578 45.100 -0.098 0.000 0.936 227 G HN 0.233 nan 8.290 nan 0.000 0.571 228 L N 0.574 121.707 121.223 -0.149 0.000 2.343 228 L HA 0.518 4.857 4.340 -0.002 0.000 0.275 228 L C 1.967 178.720 176.870 -0.195 0.000 1.056 228 L CA -0.813 53.901 54.840 -0.210 0.000 0.804 228 L CB 1.588 43.519 42.059 -0.214 0.000 1.203 228 L HN 0.701 nan 8.230 nan 0.000 0.440 229 R N 1.129 121.453 120.500 -0.293 0.000 2.093 229 R HA 0.030 4.369 4.340 -0.002 0.000 0.224 229 R C -0.684 175.445 176.300 -0.284 0.000 1.101 229 R CA 1.035 56.911 56.100 -0.372 0.000 0.979 229 R CB 0.112 30.027 30.300 -0.642 0.000 0.877 229 R HN 0.369 nan 8.270 nan 0.000 0.441 230 Y N -0.804 119.433 120.300 -0.104 0.000 2.512 230 Y HA 0.175 4.724 4.550 -0.003 0.000 0.348 230 Y C 0.915 176.765 175.900 -0.083 0.000 0.990 230 Y CA -1.811 56.242 58.100 -0.079 0.000 1.033 230 Y CB 1.005 39.422 38.460 -0.072 0.000 1.259 230 Y HN -0.232 nan 8.280 nan 0.000 0.461 231 E N 1.333 121.601 120.200 0.115 0.000 2.160 231 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 231 E C 0.247 176.902 176.600 0.092 0.000 0.991 231 E CA 1.778 58.219 56.400 0.069 0.000 0.810 231 E CB 0.065 29.800 29.700 0.058 0.000 0.742 231 E HN 0.879 nan 8.360 nan 0.000 0.466 232 D N -0.586 119.880 120.400 0.111 0.000 2.395 232 D HA -0.032 4.606 4.640 -0.002 0.000 0.226 232 D C 1.281 177.663 176.300 0.137 0.000 1.146 232 D CA -0.079 53.993 54.000 0.121 0.000 0.830 232 D CB -0.121 40.723 40.800 0.073 0.000 0.958 232 D HN 0.239 nan 8.370 nan 0.000 0.501 233 E N -0.256 119.989 120.200 0.074 0.000 2.085 233 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 233 E C 0.930 177.509 176.600 -0.035 0.000 0.994 233 E CA 0.981 57.387 56.400 0.011 0.000 0.801 233 E CB -0.079 29.465 29.700 -0.260 0.000 0.743 233 E HN 0.227 nan 8.360 nan 0.000 0.453 234 F N -0.029 119.903 119.950 -0.031 0.000 2.069 234 F HA -0.222 4.304 4.527 -0.002 0.000 0.298 234 F C 2.435 178.267 175.800 0.052 0.000 1.113 234 F CA 1.273 59.142 58.000 -0.219 0.000 1.214 234 F CB -0.998 37.771 39.000 -0.384 0.000 0.978 234 F HN 0.007 nan 8.300 nan 0.000 0.474 235 V N 0.079 120.159 119.914 0.277 0.000 2.548 235 V HA -0.158 3.960 4.120 -0.002 0.000 0.249 235 V C 2.362 178.538 176.094 0.136 0.000 1.055 235 V CA 1.508 63.938 62.300 0.218 0.000 1.065 235 V CB -0.285 31.674 31.823 0.226 0.000 0.681 235 V HN 0.166 nan 8.190 nan 0.000 0.462 236 K N -0.231 120.253 120.400 0.140 0.000 2.103 236 K HA -0.230 4.088 4.320 -0.002 0.000 0.207 236 K C 2.019 178.667 176.600 0.081 0.000 1.048 236 K CA 2.102 58.445 56.287 0.094 0.000 0.930 236 K CB -0.702 31.864 32.500 0.110 0.000 0.716 236 K HN 0.726 nan 8.250 nan 0.000 0.444 237 H N 1.378 120.500 119.070 0.087 0.000 2.387 237 H HA -0.033 4.522 4.556 -0.002 0.000 0.299 237 H C 1.654 176.980 175.328 -0.003 0.000 1.090 237 H CA 1.642 57.734 56.048 0.074 0.000 1.332 237 H CB 0.354 30.223 29.762 0.178 0.000 1.386 237 H HN -0.056 nan 8.280 nan 0.000 0.516 238 K N 0.364 120.707 120.400 -0.095 0.000 2.097 238 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 238 K C 2.353 178.616 176.600 -0.561 0.000 1.049 238 K CA 1.168 57.117 56.287 -0.563 0.000 0.933 238 K CB -0.406 31.308 32.500 -1.309 0.000 0.717 238 K HN 0.445 nan 8.250 nan 0.000 0.442 239 I N 1.066 121.464 120.570 -0.286 0.000 2.226 239 I HA -0.260 3.908 4.170 -0.002 0.000 0.245 239 I C 2.479 178.574 176.117 -0.037 0.000 1.100 239 I CA 0.726 61.992 61.300 -0.056 0.000 1.374 239 I CB -0.241 37.788 38.000 0.049 0.000 1.057 239 I HN 0.057 nan 8.210 nan 0.000 0.413 240 L N 0.675 121.846 121.223 -0.086 0.000 2.012 240 L HA -0.293 4.046 4.340 -0.002 0.000 0.210 240 L C 2.163 179.011 176.870 -0.036 0.000 1.073 240 L CA 1.879 56.696 54.840 -0.037 0.000 0.748 240 L CB -0.436 41.498 42.059 -0.208 0.000 0.891 240 L HN 0.239 nan 8.230 nan 0.000 0.431 241 D N 0.118 120.420 120.400 -0.163 0.000 2.104 241 D HA -0.198 4.440 4.640 -0.002 0.000 0.194 241 D C 2.195 178.513 176.300 0.030 0.000 0.994 241 D CA 1.572 55.581 54.000 0.015 0.000 0.830 241 D CB -0.170 40.642 40.800 0.020 0.000 0.959 241 D HN 0.544 nan 8.370 nan 0.000 0.452 242 A N 0.679 123.456 122.820 -0.071 0.000 1.877 242 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 242 A C 2.421 179.927 177.584 -0.131 0.000 1.186 242 A CA 0.996 52.916 52.037 -0.194 0.000 0.620 242 A CB -0.759 17.988 19.000 -0.422 0.000 0.822 242 A HN 0.208 nan 8.150 nan 0.000 0.443 243 I N -0.308 120.255 120.570 -0.011 0.000 2.163 243 I HA -0.234 3.934 4.170 -0.002 0.000 0.243 243 I C 2.711 178.864 176.117 0.060 0.000 1.085 243 I CA 1.218 62.568 61.300 0.083 0.000 1.347 243 I CB -0.646 37.463 38.000 0.182 0.000 1.044 243 I HN 0.410 nan 8.210 nan 0.000 0.408 244 G N 0.339 109.187 108.800 0.080 0.000 2.421 244 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.216 244 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.216 244 G C 1.290 176.250 174.900 0.100 0.000 1.171 244 G CA 0.954 46.110 45.100 0.093 0.000 0.775 244 G HN 0.276 nan 8.290 nan 0.000 0.543 245 D N 0.489 120.940 120.400 0.085 0.000 2.144 245 D HA -0.047 4.592 4.640 -0.002 0.000 0.199 245 D C 2.602 178.948 176.300 0.077 0.000 0.984 245 D CA 0.457 54.505 54.000 0.081 0.000 0.834 245 D CB -0.207 40.661 40.800 0.113 0.000 0.955 245 D HN 0.289 nan 8.370 nan 0.000 0.465 246 L N -0.425 120.843 121.223 0.074 0.000 2.291 246 L HA -0.139 4.200 4.340 -0.002 0.000 0.214 246 L C 2.090 179.021 176.870 0.102 0.000 1.120 246 L CA 0.468 55.374 54.840 0.110 0.000 0.799 246 L CB -0.292 41.856 42.059 0.149 0.000 0.925 246 L HN 0.029 nan 8.230 nan 0.000 0.446 247 Y N 0.679 120.942 120.300 -0.062 0.000 2.571 247 Y HA -0.070 4.479 4.550 -0.002 0.000 0.294 247 Y C 2.073 177.924 175.900 -0.083 0.000 1.141 247 Y CA 0.562 58.601 58.100 -0.102 0.000 1.308 247 Y CB -0.280 38.119 38.460 -0.102 0.000 1.002 247 Y HN 0.098 nan 8.280 nan 0.000 0.551 248 L N -0.877 120.334 121.223 -0.021 0.000 2.456 248 L HA -0.193 4.145 4.340 -0.002 0.000 0.224 248 L C 2.117 178.904 176.870 -0.138 0.000 1.148 248 L CA 0.287 55.080 54.840 -0.079 0.000 0.825 248 L CB -0.486 41.561 42.059 -0.019 0.000 0.937 248 L HN 0.213 nan 8.230 nan 0.000 0.450 249 L N 0.468 121.597 121.223 -0.156 0.000 2.187 249 L HA -0.098 4.240 4.340 -0.002 0.000 0.213 249 L C 1.664 178.356 176.870 -0.297 0.000 1.100 249 L CA 1.865 56.574 54.840 -0.219 0.000 0.765 249 L CB -0.583 41.345 42.059 -0.218 0.000 0.904 249 L HN 0.388 nan 8.230 nan 0.000 0.437 250 G N -1.538 107.018 108.800 -0.407 0.000 2.176 250 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.232 250 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.232 250 G C 0.206 174.792 174.900 -0.523 0.000 0.986 250 G CA 0.187 45.010 45.100 -0.461 0.000 0.643 250 G HN 0.440 nan 8.290 nan 0.000 0.522 251 N N -0.669 117.735 118.700 -0.494 0.000 2.591 251 N HA 0.489 5.228 4.740 -0.002 0.000 0.263 251 N C -0.498 174.879 175.510 -0.222 0.000 1.308 251 N CA 0.142 52.970 53.050 -0.370 0.000 0.837 251 N CB 1.523 39.847 38.487 -0.271 0.000 1.548 251 N HN 0.252 nan 8.380 nan 0.000 0.493 252 S N 0.463 116.078 115.700 -0.142 0.000 2.558 252 S HA 0.167 4.636 4.470 -0.002 0.000 0.288 252 S C -0.146 174.400 174.600 -0.091 0.000 1.318 252 S CA -0.234 57.917 58.200 -0.081 0.000 1.056 252 S CB 0.007 63.145 63.200 -0.103 0.000 0.853 252 S HN 0.382 nan 8.310 nan 0.000 0.505 253 L N 5.532 126.585 121.223 -0.284 0.000 2.309 253 L HA 0.615 4.954 4.340 -0.002 0.000 0.282 253 L C -0.709 176.115 176.870 -0.077 0.000 1.036 253 L CA -0.183 54.506 54.840 -0.251 0.000 0.806 253 L CB 1.195 42.989 42.059 -0.442 0.000 1.220 253 L HN 0.691 nan 8.230 nan 0.000 0.429 254 I N 5.477 126.119 120.570 0.121 0.000 2.371 254 I HA 0.689 4.858 4.170 -0.002 0.000 0.282 254 I C 0.414 176.675 176.117 0.240 0.000 1.031 254 I CA -0.113 61.316 61.300 0.216 0.000 1.180 254 I CB 0.599 38.713 38.000 0.191 0.000 1.336 254 I HN 0.775 nan 8.210 nan 0.000 0.467 255 G N 4.958 114.005 108.800 0.413 0.000 2.323 255 G HA2 0.215 4.173 3.960 -0.002 0.000 0.291 255 G HA3 0.215 4.173 3.960 -0.002 0.000 0.291 255 G C -2.013 173.218 174.900 0.551 0.000 1.278 255 G CA -0.617 44.743 45.100 0.433 0.000 0.860 255 G HN 0.455 nan 8.290 nan 0.000 0.504 256 E N -0.790 119.663 120.200 0.422 0.000 2.234 256 E HA 0.621 4.970 4.350 -0.002 0.000 0.266 256 E C -1.788 175.050 176.600 0.396 0.000 0.877 256 E CA -0.835 55.707 56.400 0.236 0.000 0.758 256 E CB 1.971 31.669 29.700 -0.003 0.000 1.170 256 E HN 0.437 nan 8.360 nan 0.000 0.415 257 F N 3.855 123.908 119.950 0.171 0.000 2.443 257 F HA 0.553 5.078 4.527 -0.002 0.000 0.335 257 F C -0.839 174.952 175.800 -0.014 0.000 1.104 257 F CA -0.569 57.504 58.000 0.121 0.000 1.013 257 F CB 1.063 40.163 39.000 0.166 0.000 1.136 257 F HN 0.392 nan 8.300 nan 0.000 0.470 258 R N 3.934 123.955 120.500 -0.798 0.000 2.502 258 R HA 0.567 4.906 4.340 -0.002 0.000 0.300 258 R C -0.691 174.998 176.300 -1.018 0.000 0.984 258 R CA -0.982 54.748 56.100 -0.617 0.000 0.882 258 R CB 1.882 31.974 30.300 -0.347 0.000 1.180 258 R HN 0.885 nan 8.270 nan 0.000 0.444 259 G N 1.925 110.258 108.800 -0.779 0.000 2.452 259 G HA2 0.565 4.524 3.960 -0.002 0.000 0.324 259 G HA3 0.565 4.524 3.960 -0.002 0.000 0.324 259 G C -1.635 172.748 174.900 -0.862 0.000 1.214 259 G CA -0.378 44.180 45.100 -0.904 0.000 0.947 259 G HN 0.437 nan 8.290 nan 0.000 0.478 260 F N 2.493 122.019 119.950 -0.706 0.000 2.500 260 F HA 0.440 4.966 4.527 -0.003 0.000 0.349 260 F C 0.929 176.527 175.800 -0.337 0.000 1.127 260 F CA -1.098 56.610 58.000 -0.488 0.000 0.998 260 F CB 1.116 39.936 39.000 -0.300 0.000 1.237 260 F HN 0.659 nan 8.300 nan 0.000 0.439 261 K N 2.150 122.088 120.400 -0.770 0.000 3.088 261 K HA -0.212 4.107 4.320 -0.002 0.000 0.273 261 K C 0.260 176.777 176.600 -0.137 0.000 1.111 261 K CA 0.907 56.917 56.287 -0.462 0.000 0.803 261 K CB -1.441 30.606 32.500 -0.756 0.000 1.226 261 K HN 0.537 nan 8.250 nan 0.000 0.485 262 S N -0.482 115.202 115.700 -0.026 0.000 2.585 262 S HA 0.549 5.017 4.470 -0.002 0.000 0.273 262 S C 0.617 175.367 174.600 0.250 0.000 1.339 262 S CA 0.093 58.365 58.200 0.120 0.000 1.028 262 S CB 1.243 64.528 63.200 0.141 0.000 0.906 262 S HN 0.460 nan 8.310 nan 0.000 0.528 263 G N 1.069 109.929 108.800 0.100 0.000 3.176 263 G HA2 0.377 4.336 3.960 -0.002 0.000 0.272 263 G HA3 0.377 4.336 3.960 -0.002 0.000 0.272 263 G C 0.169 175.040 174.900 -0.048 0.000 1.349 263 G CA -0.436 44.631 45.100 -0.054 0.000 0.953 263 G HN 0.770 nan 8.290 nan 0.000 0.559 264 H N -0.185 118.936 119.070 0.086 0.000 2.353 264 H HA -0.082 4.472 4.556 -0.002 0.000 0.300 264 H C 2.863 178.224 175.328 0.056 0.000 1.090 264 H CA 1.656 57.740 56.048 0.061 0.000 1.327 264 H CB -0.572 29.212 29.762 0.037 0.000 1.383 264 H HN 0.443 nan 8.280 nan 0.000 0.508 265 A N 1.188 124.100 122.820 0.153 0.000 1.858 265 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 265 A C 2.565 180.199 177.584 0.083 0.000 1.190 265 A CA 1.488 53.585 52.037 0.100 0.000 0.617 265 A CB -0.849 18.195 19.000 0.073 0.000 0.827 265 A HN 0.270 nan 8.150 nan 0.000 0.443 266 L N 0.254 121.523 121.223 0.076 0.000 2.093 266 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 266 L C 1.962 178.890 176.870 0.095 0.000 1.085 266 L CA 1.874 56.755 54.840 0.068 0.000 0.755 266 L CB -0.723 41.367 42.059 0.051 0.000 0.904 266 L HN 0.336 nan 8.230 nan 0.000 0.435 267 N N -0.046 118.734 118.700 0.134 0.000 2.061 267 N HA -0.261 4.478 4.740 -0.002 0.000 0.193 267 N C 1.721 177.300 175.510 0.116 0.000 1.030 267 N CA 1.694 54.834 53.050 0.150 0.000 0.856 267 N CB -0.761 37.811 38.487 0.141 0.000 1.023 267 N HN 0.501 nan 8.380 nan 0.000 0.424 268 N N 0.874 119.637 118.700 0.106 0.000 2.166 268 N HA -0.175 4.563 4.740 -0.002 0.000 0.186 268 N C 1.642 177.198 175.510 0.075 0.000 1.019 268 N CA 0.822 53.922 53.050 0.083 0.000 0.856 268 N CB 0.042 38.571 38.487 0.070 0.000 0.993 268 N HN 0.378 nan 8.380 nan 0.000 0.426 269 Q N 0.350 120.192 119.800 0.071 0.000 2.084 269 Q HA -0.150 4.188 4.340 -0.002 0.000 0.202 269 Q C 2.286 178.329 176.000 0.071 0.000 0.978 269 Q CA 0.997 56.836 55.803 0.061 0.000 0.844 269 Q CB -0.012 28.755 28.738 0.049 0.000 0.898 269 Q HN 0.331 nan 8.270 nan 0.000 0.426 270 L N 0.572 121.837 121.223 0.071 0.000 2.046 270 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 270 L C 2.038 179.013 176.870 0.175 0.000 1.077 270 L CA 1.574 56.458 54.840 0.072 0.000 0.747 270 L CB -0.464 41.574 42.059 -0.035 0.000 0.896 270 L HN 0.287 nan 8.230 nan 0.000 0.432 271 L N -0.768 120.563 121.223 0.179 0.000 1.989 271 L HA -0.258 4.080 4.340 -0.002 0.000 0.211 271 L C 2.822 179.755 176.870 0.106 0.000 1.071 271 L CA 1.814 56.767 54.840 0.188 0.000 0.749 271 L CB -0.627 41.502 42.059 0.117 0.000 0.890 271 L HN 0.334 nan 8.230 nan 0.000 0.431 272 R N -0.317 120.231 120.500 0.080 0.000 2.091 272 R HA -0.176 4.163 4.340 -0.002 0.000 0.238 272 R C 2.212 178.563 176.300 0.086 0.000 1.136 272 R CA 2.180 58.318 56.100 0.062 0.000 0.959 272 R CB -0.275 30.057 30.300 0.054 0.000 0.856 272 R HN 0.309 nan 8.270 nan 0.000 0.437 273 T N 1.794 116.411 114.554 0.106 0.000 2.708 273 T HA -0.163 4.185 4.350 -0.002 0.000 0.266 273 T C 1.692 176.492 174.700 0.167 0.000 1.037 273 T CA 1.272 63.445 62.100 0.122 0.000 1.146 273 T CB -0.285 68.650 68.868 0.112 0.000 0.865 273 T HN 0.168 nan 8.240 nan 0.000 0.435 274 L N 1.177 122.521 121.223 0.202 0.000 1.970 274 L HA -0.028 4.311 4.340 -0.002 0.000 0.212 274 L C 2.222 179.202 176.870 0.185 0.000 1.071 274 L CA 1.632 56.604 54.840 0.219 0.000 0.751 274 L CB -0.755 41.419 42.059 0.192 0.000 0.889 274 L HN 0.252 nan 8.230 nan 0.000 0.432 275 I N -0.238 120.348 120.570 0.027 0.000 2.194 275 I HA -0.335 3.834 4.170 -0.002 0.000 0.246 275 I C 2.496 178.804 176.117 0.319 0.000 1.093 275 I CA 1.430 62.723 61.300 -0.012 0.000 1.355 275 I CB -0.601 37.345 38.000 -0.090 0.000 1.046 275 I HN 0.411 nan 8.210 nan 0.000 0.413 276 A N -0.796 122.154 122.820 0.217 0.000 2.066 276 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 276 A C 1.145 178.853 177.584 0.206 0.000 1.157 276 A CA 0.937 53.090 52.037 0.192 0.000 0.670 276 A CB -0.345 18.727 19.000 0.121 0.000 0.804 276 A HN 0.345 nan 8.150 nan 0.000 0.453 277 D N -0.073 120.484 120.400 0.262 0.000 2.479 277 D HA 0.259 4.898 4.640 -0.002 0.000 0.218 277 D C 0.789 177.180 176.300 0.151 0.000 1.131 277 D CA -0.111 54.000 54.000 0.186 0.000 0.916 277 D CB 0.421 41.324 40.800 0.171 0.000 1.022 277 D HN 0.242 nan 8.370 nan 0.000 0.515 278 K N 1.300 121.689 120.400 -0.018 0.000 2.280 278 K HA -0.091 4.227 4.320 -0.002 0.000 0.202 278 K C 0.712 177.011 176.600 -0.502 0.000 1.047 278 K CA 0.743 56.790 56.287 -0.401 0.000 0.942 278 K CB 0.400 32.729 32.500 -0.284 0.000 0.739 278 K HN 0.333 nan 8.250 nan 0.000 0.457 279 D N 0.524 120.790 120.400 -0.222 0.000 2.312 279 D HA -0.062 4.576 4.640 -0.002 0.000 0.211 279 D C 1.366 177.603 176.300 -0.105 0.000 0.964 279 D CA 0.604 54.509 54.000 -0.159 0.000 0.877 279 D CB 0.157 40.915 40.800 -0.071 0.000 0.924 279 D HN 0.193 nan 8.370 nan 0.000 0.515 280 A N 0.151 122.948 122.820 -0.038 0.000 2.251 280 A HA 0.160 4.479 4.320 -0.002 0.000 0.209 280 A C 0.364 178.074 177.584 0.209 0.000 1.187 280 A CA -0.134 51.974 52.037 0.118 0.000 0.823 280 A CB -0.051 19.085 19.000 0.226 0.000 0.846 280 A HN 0.333 nan 8.150 nan 0.000 0.486 281 W N -0.670 120.630 121.300 -0.001 0.000 3.066 281 W HA 0.621 5.280 4.660 -0.002 0.000 0.330 281 W C -1.395 175.115 176.519 -0.014 0.000 1.253 281 W CA -0.541 56.794 57.345 -0.017 0.000 1.187 281 W CB 0.083 29.519 29.460 -0.040 0.000 1.434 281 W HN 0.246 nan 8.180 nan 0.000 0.572 282 E N 0.208 120.569 120.200 0.267 0.000 2.390 282 E HA 0.580 4.928 4.350 -0.002 0.000 0.277 282 E C -1.741 175.040 176.600 0.302 0.000 0.939 282 E CA -1.039 55.435 56.400 0.122 0.000 0.769 282 E CB 2.515 32.205 29.700 -0.016 0.000 1.251 282 E HN 0.208 nan 8.360 nan 0.000 0.450 283 V N 1.563 121.623 119.914 0.243 0.000 2.465 283 V HA 0.443 4.561 4.120 -0.002 0.000 0.279 283 V C 0.238 176.370 176.094 0.064 0.000 1.045 283 V CA -0.514 61.898 62.300 0.186 0.000 0.938 283 V CB 0.761 32.685 31.823 0.168 0.000 0.986 283 V HN 0.589 nan 8.190 nan 0.000 0.467 284 V N 1.619 121.558 119.914 0.041 0.000 2.876 284 V HA 0.992 5.111 4.120 -0.002 0.000 0.312 284 V C -0.241 175.751 176.094 -0.169 0.000 1.085 284 V CA -0.337 61.883 62.300 -0.133 0.000 0.945 284 V CB 1.986 33.655 31.823 -0.255 0.000 1.017 284 V HN 0.937 nan 8.190 nan 0.000 0.428 285 T N -0.400 113.947 114.554 -0.344 0.000 2.907 285 T HA 0.826 5.174 4.350 -0.002 0.000 0.290 285 T C -1.097 173.240 174.700 -0.605 0.000 1.066 285 T CA -0.530 61.416 62.100 -0.256 0.000 1.012 285 T CB 2.000 70.842 68.868 -0.043 0.000 1.184 285 T HN 0.610 nan 8.240 nan 0.000 0.522 286 F N 0.692 120.699 119.950 0.095 0.000 2.532 286 F HA 0.513 5.039 4.527 -0.002 0.000 0.365 286 F C 0.434 176.264 175.800 0.049 0.000 1.112 286 F CA -0.680 57.344 58.000 0.040 0.000 1.082 286 F CB 1.391 40.390 39.000 -0.000 0.000 1.319 286 F HN 0.607 nan 8.300 nan 0.000 0.457 287 E N 0.148 120.429 120.200 0.135 0.000 2.355 287 E HA 0.299 4.648 4.350 -0.002 0.000 0.261 287 E C -0.946 175.699 176.600 0.076 0.000 0.943 287 E CA -1.244 55.211 56.400 0.091 0.000 0.806 287 E CB 1.510 31.238 29.700 0.047 0.000 1.286 287 E HN 0.388 nan 8.360 nan 0.000 0.424 288 D N 0.330 120.764 120.400 0.057 0.000 2.697 288 D HA -0.282 4.356 4.640 -0.002 0.000 0.235 288 D C 0.136 176.466 176.300 0.050 0.000 1.167 288 D CA 1.287 55.313 54.000 0.044 0.000 0.656 288 D CB -1.199 39.620 40.800 0.032 0.000 1.025 288 D HN 0.823 nan 8.370 nan 0.000 0.419 289 A N -0.579 122.275 122.820 0.057 0.000 3.383 289 A HA -0.338 3.981 4.320 -0.002 0.000 0.264 289 A C 0.994 178.613 177.584 0.058 0.000 1.154 289 A CA 1.556 53.624 52.037 0.050 0.000 1.179 289 A CB -1.509 17.512 19.000 0.035 0.000 1.133 289 A HN 0.581 nan 8.150 nan 0.000 0.933 290 R N 0.303 120.858 120.500 0.091 0.000 2.615 290 R HA 0.518 4.856 4.340 -0.002 0.000 0.270 290 R C 0.632 176.990 176.300 0.097 0.000 1.081 290 R CA 0.628 56.798 56.100 0.116 0.000 1.154 290 R CB 0.505 30.928 30.300 0.206 0.000 1.063 290 R HN 0.706 nan 8.270 nan 0.000 0.519 291 T N -2.107 112.432 114.554 -0.025 0.000 2.916 291 T HA 0.685 5.033 4.350 -0.002 0.000 0.292 291 T C -0.331 173.927 174.700 -0.737 0.000 1.055 291 T CA -1.060 60.911 62.100 -0.214 0.000 1.009 291 T CB 1.929 70.710 68.868 -0.145 0.000 1.118 291 T HN 0.616 nan 8.240 nan 0.000 0.497 292 A N 2.308 124.546 122.820 -0.971 0.000 2.286 292 A HA 0.686 5.004 4.320 -0.002 0.000 0.286 292 A C -1.368 175.797 177.584 -0.698 0.000 1.097 292 A CA -1.751 49.382 52.037 -1.507 0.000 0.821 292 A CB -0.032 18.196 19.000 -1.287 0.000 1.076 292 A HN 0.793 nan 8.150 nan 0.000 0.490 293 P HA 0.213 nan 4.420 nan 0.000 0.255 293 P C -0.556 176.660 177.300 -0.141 0.000 1.357 293 P CA 0.614 63.550 63.100 -0.273 0.000 0.839 293 P CB -0.226 31.343 31.700 -0.218 0.000 1.356 294 I N -0.547 119.938 120.570 -0.141 0.000 2.498 294 I HA 0.237 4.406 4.170 -0.002 0.000 0.290 294 I C 0.142 176.164 176.117 -0.158 0.000 1.032 294 I CA -0.946 60.322 61.300 -0.053 0.000 1.073 294 I CB 2.324 40.375 38.000 0.085 0.000 1.251 294 I HN -0.209 nan 8.210 nan 0.000 0.426 295 S N 5.760 121.332 115.700 -0.215 0.000 2.457 295 S HA 0.569 5.038 4.470 -0.002 0.000 0.289 295 S C -1.093 173.303 174.600 -0.339 0.000 1.163 295 S CA -0.148 57.942 58.200 -0.184 0.000 1.078 295 S CB 0.266 63.401 63.200 -0.109 0.000 0.987 295 S HN 0.381 nan 8.310 nan 0.000 0.482 296 Y N 3.144 123.476 120.300 0.054 0.000 2.549 296 Y HA 0.455 5.003 4.550 -0.002 0.000 0.339 296 Y C 0.610 176.523 175.900 0.022 0.000 1.053 296 Y CA -1.466 56.659 58.100 0.042 0.000 1.105 296 Y CB 1.582 40.090 38.460 0.079 0.000 1.258 296 Y HN 0.726 nan 8.280 nan 0.000 0.478 297 M N 0.719 120.438 119.600 0.199 0.000 2.239 297 M HA 0.552 5.030 4.480 -0.002 0.000 0.348 297 M C 0.119 176.482 176.300 0.105 0.000 1.239 297 M CA -0.198 55.169 55.300 0.113 0.000 1.114 297 M CB 0.315 32.972 32.600 0.095 0.000 1.641 297 M HN 0.704 nan 8.290 nan 0.000 0.453 298 R N 2.999 123.545 120.500 0.076 0.000 2.442 298 R HA 0.489 4.828 4.340 -0.002 0.000 0.291 298 R C -2.516 173.816 176.300 0.053 0.000 1.069 298 R CA -1.329 54.808 56.100 0.063 0.000 1.022 298 R CB -1.536 28.793 30.300 0.049 0.000 0.976 298 R HN 0.735 nan 8.270 nan 0.000 0.443 299 P HA 0.000 nan 4.420 nan 0.000 0.216 299 P CA 0.000 63.122 63.100 0.037 0.000 0.800 299 P CB 0.000 31.717 31.700 0.029 0.000 0.726