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 3jqc_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.542 176.600 -0.096 0.000 1.382 2 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 2 E CB 0.000 29.680 29.700 -0.032 0.000 0.812 3 A N 4.457 127.205 122.820 -0.120 0.000 2.425 3 A HA 0.529 4.802 4.320 -0.079 0.000 0.249 3 A C -2.221 175.229 177.584 -0.224 0.000 1.084 3 A CA -0.889 51.029 52.037 -0.198 0.000 0.781 3 A CB 0.065 18.939 19.000 -0.210 0.000 1.019 3 A HN 0.346 nan 8.150 nan 0.000 0.490 4 P HA 0.420 nan 4.420 nan 0.000 0.274 4 P C -0.577 176.615 177.300 -0.180 0.000 1.246 4 P CA -0.051 62.883 63.100 -0.276 0.000 0.795 4 P CB 1.089 32.507 31.700 -0.469 0.000 1.006 5 A N 0.424 123.240 122.820 -0.006 0.000 2.386 5 A HA 0.752 5.024 4.320 -0.079 0.000 0.311 5 A C -0.931 176.757 177.584 0.174 0.000 1.068 5 A CA -0.653 51.391 52.037 0.013 0.000 0.743 5 A CB 1.443 20.425 19.000 -0.030 0.000 1.258 5 A HN 0.598 nan 8.150 nan 0.000 0.429 6 A N 1.119 124.019 122.820 0.133 0.000 2.386 6 A HA 0.693 4.965 4.320 -0.079 0.000 0.311 6 A C -0.994 176.642 177.584 0.086 0.000 1.068 6 A CA -0.465 51.612 52.037 0.067 0.000 0.743 6 A CB 1.399 20.327 19.000 -0.121 0.000 1.258 6 A HN 1.153 nan 8.150 nan 0.000 0.429 7 V N 2.445 122.405 119.914 0.078 0.000 2.394 7 V HA 0.441 4.514 4.120 -0.079 0.000 0.282 7 V C -0.412 175.698 176.094 0.027 0.000 1.031 7 V CA -0.332 62.019 62.300 0.085 0.000 0.881 7 V CB 1.359 33.241 31.823 0.099 0.000 0.982 7 V HN 0.624 nan 8.190 nan 0.000 0.451 8 V N 4.474 124.421 119.914 0.056 0.000 2.378 8 V HA 0.403 4.476 4.120 -0.079 0.000 0.288 8 V C 0.423 176.576 176.094 0.099 0.000 1.016 8 V CA -0.599 61.725 62.300 0.039 0.000 0.840 8 V CB 1.959 33.800 31.823 0.030 0.000 0.994 8 V HN 0.993 nan 8.190 nan 0.000 0.431 9 T N 0.854 115.443 114.554 0.059 0.000 2.910 9 T HA 0.518 4.821 4.350 -0.079 0.000 0.293 9 T C 1.050 175.890 174.700 0.233 0.000 1.015 9 T CA 0.330 62.500 62.100 0.117 0.000 1.094 9 T CB 1.329 70.126 68.868 -0.118 0.000 0.968 9 T HN 1.891 nan 8.240 nan 0.000 0.521 10 G N 1.159 110.239 108.800 0.466 0.000 2.366 10 G HA2 -0.024 3.889 3.960 -0.079 0.000 0.299 10 G HA3 -0.024 3.889 3.960 -0.079 0.000 0.299 10 G C 0.643 175.639 174.900 0.160 0.000 1.020 10 G CA 0.019 45.276 45.100 0.263 0.000 1.026 10 G HN 1.553 nan 8.290 nan 0.000 0.512 11 A N -0.913 122.002 122.820 0.159 0.000 2.345 11 A HA 0.721 4.994 4.320 -0.079 0.000 0.225 11 A C 2.280 179.904 177.584 0.066 0.000 1.243 11 A CA 1.225 53.321 52.037 0.099 0.000 0.875 11 A CB -0.031 19.030 19.000 0.102 0.000 0.929 11 A HN 1.698 nan 8.150 nan 0.000 0.502 12 A N -0.054 122.807 122.820 0.068 0.000 2.014 12 A HA 0.174 4.447 4.320 -0.079 0.000 0.218 12 A C 1.062 178.647 177.584 0.002 0.000 1.163 12 A CA 0.973 53.019 52.037 0.016 0.000 0.652 12 A CB 0.081 19.076 19.000 -0.010 0.000 0.808 12 A HN 0.442 nan 8.150 nan 0.000 0.449 13 K N -2.665 117.746 120.400 0.019 0.000 2.495 13 K HA 0.584 4.857 4.320 -0.079 0.000 0.268 13 K C -0.082 176.523 176.600 0.009 0.000 1.008 13 K CA -1.037 55.255 56.287 0.008 0.000 0.882 13 K CB 1.873 34.379 32.500 0.009 0.000 1.443 13 K HN 0.227 nan 8.250 nan 0.000 0.447 14 R N -0.404 120.096 120.500 -0.000 0.000 3.910 14 R HA -0.312 3.981 4.340 -0.079 0.000 0.415 14 R C 1.499 177.794 176.300 -0.009 0.000 0.241 14 R CA 1.576 57.672 56.100 -0.007 0.000 1.327 14 R CB -1.562 28.732 30.300 -0.010 0.000 1.012 14 R HN 0.623 nan 8.270 nan 0.000 0.557 15 I N 0.567 121.129 120.570 -0.015 0.000 2.226 15 I HA -0.177 3.945 4.170 -0.079 0.000 0.245 15 I C 2.534 178.647 176.117 -0.006 0.000 1.100 15 I CA 1.875 63.165 61.300 -0.017 0.000 1.374 15 I CB -0.583 37.398 38.000 -0.031 0.000 1.057 15 I HN 0.736 nan 8.210 nan 0.000 0.413 16 G N 0.570 109.375 108.800 0.008 0.000 2.446 16 G HA2 -0.299 3.614 3.960 -0.079 0.000 0.217 16 G HA3 -0.299 3.614 3.960 -0.079 0.000 0.217 16 G C 1.763 176.674 174.900 0.019 0.000 1.168 16 G CA 0.862 45.975 45.100 0.021 0.000 0.771 16 G HN 0.292 nan 8.290 nan 0.000 0.551 17 R N 0.603 121.112 120.500 0.015 0.000 2.073 17 R HA 0.011 4.304 4.340 -0.079 0.000 0.234 17 R C 2.853 179.155 176.300 0.003 0.000 1.134 17 R CA 1.596 57.700 56.100 0.008 0.000 0.952 17 R CB -0.466 29.834 30.300 0.000 0.000 0.850 17 R HN 0.271 nan 8.270 nan 0.000 0.433 18 A N 1.111 123.931 122.820 -0.001 0.000 1.908 18 A HA -0.166 4.106 4.320 -0.079 0.000 0.218 18 A C 2.170 179.754 177.584 -0.001 0.000 1.181 18 A CA 1.649 53.685 52.037 -0.001 0.000 0.627 18 A CB -0.543 18.453 19.000 -0.006 0.000 0.818 18 A HN 0.396 nan 8.150 nan 0.000 0.445 19 I N -0.339 120.227 120.570 -0.007 0.000 2.142 19 I HA -0.279 3.844 4.170 -0.079 0.000 0.240 19 I C 3.016 179.122 176.117 -0.018 0.000 1.078 19 I CA 1.094 62.382 61.300 -0.020 0.000 1.343 19 I CB -0.438 37.544 38.000 -0.030 0.000 1.046 19 I HN 0.353 nan 8.210 nan 0.000 0.405 20 A N 0.494 123.312 122.820 -0.003 0.000 1.883 20 A HA -0.187 4.086 4.320 -0.079 0.000 0.217 20 A C 2.458 180.065 177.584 0.039 0.000 1.186 20 A CA 2.089 54.134 52.037 0.013 0.000 0.624 20 A CB -1.114 17.900 19.000 0.023 0.000 0.822 20 A HN 0.247 nan 8.150 nan 0.000 0.444 21 V N -0.030 119.902 119.914 0.029 0.000 2.287 21 V HA -0.288 3.785 4.120 -0.079 0.000 0.248 21 V C 2.568 178.713 176.094 0.084 0.000 1.053 21 V CA 2.521 64.850 62.300 0.050 0.000 1.027 21 V CB -0.626 31.210 31.823 0.021 0.000 0.646 21 V HN 0.669 nan 8.190 nan 0.000 0.447 22 K N -0.450 119.978 120.400 0.047 0.000 2.097 22 K HA -0.104 4.169 4.320 -0.079 0.000 0.205 22 K C 2.123 178.755 176.600 0.053 0.000 1.050 22 K CA 1.227 57.541 56.287 0.044 0.000 0.938 22 K CB -0.177 32.336 32.500 0.021 0.000 0.718 22 K HN 0.367 nan 8.250 nan 0.000 0.442 23 L N 0.086 121.321 121.223 0.019 0.000 2.012 23 L HA -0.252 4.041 4.340 -0.079 0.000 0.210 23 L C 2.752 179.725 176.870 0.172 0.000 1.073 23 L CA 1.507 56.346 54.840 -0.001 0.000 0.748 23 L CB -0.707 41.235 42.059 -0.195 0.000 0.891 23 L HN 0.437 nan 8.230 nan 0.000 0.431 24 H N 0.414 119.519 119.070 0.057 0.000 2.321 24 H HA -0.189 4.318 4.556 -0.081 0.000 0.300 24 H C 2.169 177.527 175.328 0.049 0.000 1.087 24 H CA 1.936 58.016 56.048 0.054 0.000 1.319 24 H CB 0.194 29.969 29.762 0.022 0.000 1.379 24 H HN 0.449 nan 8.280 nan 0.000 0.501 25 Q N -0.487 119.375 119.800 0.103 0.000 2.226 25 Q HA -0.081 4.212 4.340 -0.079 0.000 0.204 25 Q C 1.931 177.934 176.000 0.005 0.000 0.975 25 Q CA 1.748 57.575 55.803 0.041 0.000 0.866 25 Q CB 0.174 28.954 28.738 0.070 0.000 0.915 25 Q HN 0.415 nan 8.270 nan 0.000 0.440 26 T N -1.352 113.233 114.554 0.052 0.000 3.085 26 T HA 0.102 4.405 4.350 -0.079 0.000 0.263 26 T C 1.140 175.841 174.700 0.001 0.000 1.127 26 T CA 0.858 63.001 62.100 0.071 0.000 1.103 26 T CB 0.336 69.307 68.868 0.171 0.000 0.921 26 T HN 0.577 nan 8.240 nan 0.000 0.510 27 G N 0.103 108.862 108.800 -0.069 0.000 2.192 27 G HA2 -0.180 3.733 3.960 -0.079 0.000 0.193 27 G HA3 -0.180 3.733 3.960 -0.079 0.000 0.193 27 G C -0.123 174.622 174.900 -0.258 0.000 0.999 27 G CA -0.798 44.185 45.100 -0.196 0.000 0.659 27 G HN 0.476 nan 8.290 nan 0.000 0.503 28 Y N 1.563 121.757 120.300 -0.177 0.000 2.346 28 Y HA 0.550 5.054 4.550 -0.077 0.000 0.330 28 Y C 1.510 177.276 175.900 -0.223 0.000 1.178 28 Y CA -0.037 57.961 58.100 -0.170 0.000 1.331 28 Y CB 0.552 38.951 38.460 -0.101 0.000 1.253 28 Y HN 0.109 nan 8.280 nan 0.000 0.529 29 R N 1.971 122.341 120.500 -0.216 0.000 2.410 29 R HA 0.555 4.848 4.340 -0.079 0.000 0.288 29 R C -1.049 175.013 176.300 -0.396 0.000 1.051 29 R CA -0.816 54.979 56.100 -0.507 0.000 1.021 29 R CB 0.909 30.478 30.300 -1.219 0.000 1.032 29 R HN 0.511 nan 8.270 nan 0.000 0.481 30 V N -0.695 119.105 119.914 -0.190 0.000 2.656 30 V HA 0.520 4.593 4.120 -0.079 0.000 0.307 30 V C -0.340 175.939 176.094 0.307 0.000 1.051 30 V CA -1.000 61.348 62.300 0.080 0.000 0.893 30 V CB 2.052 33.936 31.823 0.101 0.000 0.999 30 V HN 0.394 nan 8.190 nan 0.000 0.426 31 V N 5.724 125.825 119.914 0.312 0.000 2.364 31 V HA 0.437 4.510 4.120 -0.079 0.000 0.272 31 V C 0.170 176.386 176.094 0.203 0.000 1.036 31 V CA -0.203 62.268 62.300 0.285 0.000 0.880 31 V CB 1.192 33.166 31.823 0.251 0.000 0.991 31 V HN 0.799 nan 8.190 nan 0.000 0.460 32 I N 5.770 126.456 120.570 0.193 0.000 2.269 32 I HA 0.235 4.357 4.170 -0.079 0.000 0.293 32 I C 0.566 176.829 176.117 0.243 0.000 1.106 32 I CA -0.168 61.240 61.300 0.179 0.000 1.248 32 I CB 0.024 38.100 38.000 0.127 0.000 1.444 32 I HN 0.660 nan 8.210 nan 0.000 0.497 33 H N 7.951 127.109 119.070 0.146 0.000 2.652 33 H HA 0.270 4.778 4.556 -0.080 0.000 0.349 33 H C -1.394 174.059 175.328 0.208 0.000 1.099 33 H CA 0.041 56.164 56.048 0.124 0.000 1.417 33 H CB 1.063 30.857 29.762 0.052 0.000 1.457 33 H HN 0.575 nan 8.280 nan 0.000 0.568 34 Y N 1.861 121.700 120.300 -0.769 0.000 2.655 34 Y HA 0.270 4.772 4.550 -0.080 0.000 0.336 34 Y C 0.110 175.726 175.900 -0.473 0.000 1.154 34 Y CA -0.929 56.880 58.100 -0.485 0.000 1.055 34 Y CB 1.167 39.523 38.460 -0.174 0.000 1.295 34 Y HN 0.692 nan 8.280 nan 0.000 0.465 35 H N -0.032 118.941 119.070 -0.162 0.000 2.329 35 H HA 0.270 4.778 4.556 -0.079 0.000 0.285 35 H C 0.124 175.507 175.328 0.091 0.000 1.062 35 H CA 0.381 56.360 56.048 -0.116 0.000 1.511 35 H CB 0.635 30.402 29.762 0.009 0.000 1.471 35 H HN 0.730 nan 8.280 nan 0.000 0.613 36 N N 0.450 119.117 118.700 -0.054 0.000 2.356 36 N HA 0.027 4.720 4.740 -0.079 0.000 0.178 36 N C 0.043 175.582 175.510 0.047 0.000 1.075 36 N CA 0.225 53.218 53.050 -0.095 0.000 0.889 36 N CB 0.734 39.109 38.487 -0.186 0.000 0.999 36 N HN 0.038 nan 8.380 nan 0.000 0.464 37 S N 1.245 117.006 115.700 0.101 0.000 3.983 37 S HA 0.330 4.753 4.470 -0.079 0.000 0.194 37 S C 1.371 175.806 174.600 -0.274 0.000 1.464 37 S CA -0.380 57.799 58.200 -0.035 0.000 1.021 37 S CB 0.331 63.524 63.200 -0.012 0.000 1.424 37 S HN 0.309 nan 8.310 nan 0.000 0.473 38 A N 1.863 124.498 122.820 -0.309 0.000 1.877 38 A HA -0.158 4.115 4.320 -0.079 0.000 0.216 38 A C 2.066 179.398 177.584 -0.419 0.000 1.186 38 A CA 1.464 53.138 52.037 -0.605 0.000 0.620 38 A CB -0.419 18.464 19.000 -0.195 0.000 0.822 38 A HN 0.634 nan 8.150 nan 0.000 0.443 39 E N -0.236 119.831 120.200 -0.222 0.000 2.051 39 E HA -0.142 4.161 4.350 -0.079 0.000 0.192 39 E C 2.163 178.669 176.600 -0.156 0.000 0.991 39 E CA 1.101 57.408 56.400 -0.154 0.000 0.799 39 E CB -0.265 29.378 29.700 -0.095 0.000 0.748 39 E HN 0.532 nan 8.360 nan 0.000 0.449 40 A N 1.142 123.869 122.820 -0.155 0.000 1.902 40 A HA -0.121 4.152 4.320 -0.079 0.000 0.217 40 A C 2.383 179.877 177.584 -0.150 0.000 1.181 40 A CA 1.896 53.859 52.037 -0.122 0.000 0.623 40 A CB -0.791 18.157 19.000 -0.087 0.000 0.818 40 A HN 0.422 nan 8.150 nan 0.000 0.443 41 A N -0.664 122.001 122.820 -0.259 0.000 1.877 41 A HA 0.006 4.279 4.320 -0.079 0.000 0.216 41 A C 2.237 179.707 177.584 -0.189 0.000 1.186 41 A CA 1.788 53.669 52.037 -0.259 0.000 0.620 41 A CB -0.955 17.716 19.000 -0.548 0.000 0.822 41 A HN 0.391 nan 8.150 nan 0.000 0.443 42 V N -0.478 119.300 119.914 -0.226 0.000 2.358 42 V HA -0.199 3.874 4.120 -0.079 0.000 0.246 42 V C 2.802 178.844 176.094 -0.085 0.000 1.047 42 V CA 2.245 64.468 62.300 -0.128 0.000 1.035 42 V CB -0.670 31.079 31.823 -0.123 0.000 0.658 42 V HN 0.653 nan 8.190 nan 0.000 0.452 43 S N -0.628 115.017 115.700 -0.091 0.000 2.370 43 S HA -0.175 4.247 4.470 -0.079 0.000 0.226 43 S C 2.000 176.564 174.600 -0.059 0.000 1.033 43 S CA 1.721 59.881 58.200 -0.066 0.000 1.011 43 S CB -0.301 62.861 63.200 -0.063 0.000 0.852 43 S HN 0.493 nan 8.310 nan 0.000 0.457 44 L N 0.871 122.055 121.223 -0.065 0.000 1.994 44 L HA -0.097 4.195 4.340 -0.079 0.000 0.208 44 L C 2.761 179.591 176.870 -0.068 0.000 1.071 44 L CA 1.670 56.473 54.840 -0.061 0.000 0.745 44 L CB -0.981 41.047 42.059 -0.051 0.000 0.892 44 L HN 0.466 nan 8.230 nan 0.000 0.431 45 A N -0.224 122.567 122.820 -0.050 0.000 1.892 45 A HA -0.289 3.984 4.320 -0.079 0.000 0.218 45 A C 1.829 179.391 177.584 -0.036 0.000 1.188 45 A CA 2.162 54.180 52.037 -0.031 0.000 0.631 45 A CB -0.727 18.275 19.000 0.004 0.000 0.822 45 A HN 0.496 nan 8.150 nan 0.000 0.447 46 D N -0.356 120.023 120.400 -0.034 0.000 2.104 46 D HA -0.152 4.441 4.640 -0.079 0.000 0.194 46 D C 1.966 178.246 176.300 -0.033 0.000 0.994 46 D CA 1.557 55.541 54.000 -0.026 0.000 0.830 46 D CB -0.456 40.328 40.800 -0.026 0.000 0.959 46 D HN 0.650 nan 8.370 nan 0.000 0.452 47 E N 0.067 120.238 120.200 -0.049 0.000 2.085 47 E HA -0.132 4.171 4.350 -0.079 0.000 0.194 47 E C 2.404 178.955 176.600 -0.082 0.000 0.994 47 E CA 0.554 56.923 56.400 -0.053 0.000 0.801 47 E CB -0.091 29.576 29.700 -0.054 0.000 0.743 47 E HN 0.295 nan 8.360 nan 0.000 0.453 48 L N 1.033 122.157 121.223 -0.165 0.000 2.109 48 L HA -0.141 4.152 4.340 -0.079 0.000 0.207 48 L C 2.103 178.893 176.870 -0.134 0.000 1.086 48 L CA 0.623 55.245 54.840 -0.363 0.000 0.760 48 L CB -0.429 41.221 42.059 -0.681 0.000 0.910 48 L HN 0.098 nan 8.230 nan 0.000 0.437 49 N N 0.370 119.046 118.700 -0.040 0.000 2.244 49 N HA -0.175 4.518 4.740 -0.079 0.000 0.183 49 N C 1.814 177.351 175.510 0.045 0.000 1.016 49 N CA 0.990 54.065 53.050 0.042 0.000 0.866 49 N CB -0.059 38.455 38.487 0.044 0.000 0.980 49 N HN 0.159 nan 8.380 nan 0.000 0.430 50 K N 1.425 121.838 120.400 0.021 0.000 2.148 50 K HA -0.106 4.167 4.320 -0.079 0.000 0.204 50 K C 1.808 178.434 176.600 0.043 0.000 1.050 50 K CA 0.951 57.253 56.287 0.025 0.000 0.942 50 K CB -0.033 32.473 32.500 0.010 0.000 0.724 50 K HN 0.026 nan 8.250 nan 0.000 0.446 51 E N 0.112 120.351 120.200 0.064 0.000 2.028 51 E HA 0.008 4.311 4.350 -0.079 0.000 0.190 51 E C -0.299 176.370 176.600 0.115 0.000 0.984 51 E CA 1.220 57.683 56.400 0.105 0.000 0.800 51 E CB 0.317 30.122 29.700 0.175 0.000 0.758 51 E HN 0.077 nan 8.360 nan 0.000 0.448 52 R N 0.067 120.663 120.500 0.160 0.000 2.502 52 R HA 0.391 4.684 4.340 -0.079 0.000 0.298 52 R C -1.061 175.308 176.300 0.115 0.000 1.018 52 R CA -0.458 55.709 56.100 0.111 0.000 0.899 52 R CB 2.094 32.436 30.300 0.070 0.000 1.181 52 R HN -0.049 nan 8.270 nan 0.000 0.444 53 S N 3.082 118.828 115.700 0.077 0.000 2.558 53 S HA -0.031 4.392 4.470 -0.079 0.000 0.293 53 S C 0.479 175.139 174.600 0.100 0.000 1.292 53 S CA 0.058 58.303 58.200 0.076 0.000 1.063 53 S CB 0.083 63.316 63.200 0.054 0.000 0.831 53 S HN 0.716 nan 8.310 nan 0.000 0.499 54 N N 0.596 119.368 118.700 0.120 0.000 2.740 54 N HA -0.147 4.546 4.740 -0.079 0.000 0.248 54 N C 0.600 176.272 175.510 0.270 0.000 1.062 54 N CA 1.297 54.450 53.050 0.173 0.000 0.704 54 N CB -1.877 36.694 38.487 0.140 0.000 0.968 54 N HN 0.896 nan 8.380 nan 0.000 0.547 55 T N -4.580 110.118 114.554 0.241 0.000 3.040 55 T HA 0.605 4.908 4.350 -0.079 0.000 0.266 55 T C 0.385 175.211 174.700 0.210 0.000 1.005 55 T CA 0.397 62.602 62.100 0.175 0.000 0.906 55 T CB 0.829 69.802 68.868 0.176 0.000 1.082 55 T HN 0.499 nan 8.240 nan 0.000 0.531 56 A N 1.332 124.339 122.820 0.311 0.000 2.427 56 A HA 0.805 5.078 4.320 -0.079 0.000 0.298 56 A C -0.554 177.206 177.584 0.293 0.000 1.036 56 A CA -0.725 51.488 52.037 0.292 0.000 0.701 56 A CB 1.798 20.846 19.000 0.081 0.000 1.250 56 A HN 0.934 nan 8.150 nan 0.000 0.412 57 V N -0.183 119.916 119.914 0.307 0.000 3.074 57 V HA 0.925 4.997 4.120 -0.079 0.000 0.314 57 V C -0.558 175.626 176.094 0.149 0.000 1.117 57 V CA -0.839 61.549 62.300 0.147 0.000 1.014 57 V CB 1.420 33.250 31.823 0.012 0.000 1.057 57 V HN 0.805 nan 8.190 nan 0.000 0.438 58 V N 1.087 121.077 119.914 0.128 0.000 2.732 58 V HA 0.702 4.774 4.120 -0.079 0.000 0.310 58 V C -0.414 175.794 176.094 0.190 0.000 1.053 58 V CA -0.093 62.322 62.300 0.191 0.000 0.957 58 V CB 1.687 33.620 31.823 0.183 0.000 1.018 58 V HN 1.290 nan 8.190 nan 0.000 0.452 59 C N 5.345 124.767 119.300 0.204 0.000 2.599 59 C HA 0.651 5.063 4.460 -0.079 0.000 0.354 59 C C -0.676 174.193 174.990 -0.201 0.000 1.092 59 C CA -0.885 58.174 59.018 0.068 0.000 1.280 59 C CB 0.947 28.754 27.740 0.112 0.000 1.829 59 C HN 0.990 nan 8.230 nan 0.000 0.454 60 Q N 4.655 124.226 119.800 -0.381 0.000 2.256 60 Q HA 0.826 5.119 4.340 -0.079 0.000 0.254 60 Q C -0.673 175.167 176.000 -0.266 0.000 0.916 60 Q CA -0.015 55.319 55.803 -0.782 0.000 0.932 60 Q CB 1.572 29.790 28.738 -0.867 0.000 1.207 60 Q HN 1.262 nan 8.270 nan 0.000 0.426 61 A N 3.041 125.759 122.820 -0.171 0.000 2.532 61 A HA 0.443 4.716 4.320 -0.079 0.000 0.296 61 A C -1.668 175.982 177.584 0.110 0.000 1.058 61 A CA -0.839 51.245 52.037 0.078 0.000 0.729 61 A CB 1.482 20.580 19.000 0.162 0.000 1.285 61 A HN 0.778 nan 8.150 nan 0.000 0.396 62 D N 1.845 122.236 120.400 -0.015 0.000 2.348 62 D HA 0.371 4.964 4.640 -0.079 0.000 0.253 62 D C 0.335 176.540 176.300 -0.157 0.000 1.161 62 D CA 0.058 53.874 54.000 -0.307 0.000 0.876 62 D CB 0.792 41.501 40.800 -0.152 0.000 1.160 62 D HN 0.406 nan 8.370 nan 0.000 0.459 63 L N 2.940 124.054 121.223 -0.181 0.000 2.818 63 L HA 0.138 4.431 4.340 -0.079 0.000 0.243 63 L C 0.720 177.556 176.870 -0.057 0.000 1.185 63 L CA -0.202 54.587 54.840 -0.084 0.000 0.988 63 L CB 0.126 42.145 42.059 -0.068 0.000 1.292 63 L HN 0.267 nan 8.230 nan 0.000 0.519 64 T N 0.620 115.130 114.554 -0.072 0.000 2.946 64 T HA -0.051 4.251 4.350 -0.079 0.000 0.311 64 T C 0.456 175.154 174.700 -0.004 0.000 1.063 64 T CA 0.009 62.098 62.100 -0.018 0.000 1.139 64 T CB 0.407 69.271 68.868 -0.006 0.000 0.994 64 T HN 0.132 nan 8.240 nan 0.000 0.547 65 N N 1.896 120.603 118.700 0.011 0.000 2.458 65 N HA 0.252 4.944 4.740 -0.079 0.000 0.258 65 N C -0.281 175.238 175.510 0.014 0.000 1.219 65 N CA 0.352 53.411 53.050 0.014 0.000 0.902 65 N CB 0.300 38.796 38.487 0.015 0.000 1.076 65 N HN 0.812 nan 8.380 nan 0.000 0.455 66 S N 1.950 117.659 115.700 0.015 0.000 2.636 66 S HA 0.305 4.728 4.470 -0.079 0.000 0.266 66 S C -0.019 174.591 174.600 0.016 0.000 1.147 66 S CA -0.912 57.297 58.200 0.015 0.000 0.815 66 S CB 0.413 63.621 63.200 0.013 0.000 1.119 66 S HN 0.432 nan 8.310 nan 0.000 0.470 67 N N 0.450 119.159 118.700 0.015 0.000 2.550 67 N HA 0.008 4.701 4.740 -0.079 0.000 0.186 67 N C 1.543 177.062 175.510 0.014 0.000 1.110 67 N CA 1.305 54.364 53.050 0.015 0.000 0.912 67 N CB -0.258 38.236 38.487 0.013 0.000 0.968 67 N HN 0.803 nan 8.380 nan 0.000 0.448 68 V N -2.775 117.147 119.914 0.013 0.000 3.621 68 V HA 0.227 4.300 4.120 -0.079 0.000 0.285 68 V C 1.837 177.936 176.094 0.008 0.000 1.346 68 V CA 0.043 62.349 62.300 0.010 0.000 1.104 68 V CB -0.406 31.422 31.823 0.009 0.000 0.913 68 V HN 0.075 nan 8.190 nan 0.000 0.432 69 L N 0.729 121.958 121.223 0.011 0.000 2.013 69 L HA -0.079 4.214 4.340 -0.079 0.000 0.212 69 L C 0.133 177.007 176.870 0.007 0.000 1.073 69 L CA 2.616 57.461 54.840 0.008 0.000 0.753 69 L CB -1.199 40.870 42.059 0.016 0.000 0.890 69 L HN 0.359 nan 8.230 nan 0.000 0.432 70 P HA -0.195 nan 4.420 nan 0.000 0.216 70 P C 1.408 178.703 177.300 -0.008 0.000 1.153 70 P CA 1.996 65.099 63.100 0.005 0.000 0.858 70 P CB -0.076 31.633 31.700 0.016 0.000 0.789 71 A N -0.837 121.981 122.820 -0.004 0.000 1.902 71 A HA -0.164 4.108 4.320 -0.079 0.000 0.217 71 A C 2.363 179.944 177.584 -0.005 0.000 1.181 71 A CA 2.110 54.144 52.037 -0.006 0.000 0.623 71 A CB -1.528 17.471 19.000 -0.002 0.000 0.818 71 A HN 0.118 nan 8.150 nan 0.000 0.443 72 S N -0.821 114.877 115.700 -0.003 0.000 2.370 72 S HA -0.212 4.210 4.470 -0.079 0.000 0.226 72 S C 1.943 176.536 174.600 -0.010 0.000 1.033 72 S CA 1.535 59.733 58.200 -0.003 0.000 1.011 72 S CB -0.683 62.514 63.200 -0.004 0.000 0.852 72 S HN 0.724 nan 8.310 nan 0.000 0.457 73 C N 1.211 120.498 119.300 -0.022 0.000 2.446 73 C HA 0.004 4.417 4.460 -0.079 0.000 0.277 73 C C 2.695 177.676 174.990 -0.015 0.000 1.275 73 C CA 0.450 59.448 59.018 -0.034 0.000 1.727 73 C CB -1.136 26.577 27.740 -0.045 0.000 2.010 73 C HN 0.687 nan 8.230 nan 0.000 0.486 74 E N 1.099 121.290 120.200 -0.015 0.000 2.110 74 E HA -0.273 4.030 4.350 -0.079 0.000 0.193 74 E C 2.013 178.618 176.600 0.010 0.000 0.988 74 E CA 1.503 57.897 56.400 -0.010 0.000 0.804 74 E CB -0.098 29.587 29.700 -0.025 0.000 0.745 74 E HN 0.571 nan 8.360 nan 0.000 0.458 75 E N 0.739 120.945 120.200 0.010 0.000 2.106 75 E HA -0.143 4.160 4.350 -0.079 0.000 0.192 75 E C 1.862 178.488 176.600 0.042 0.000 0.984 75 E CA 1.104 57.517 56.400 0.022 0.000 0.806 75 E CB -0.251 29.457 29.700 0.015 0.000 0.750 75 E HN 0.410 nan 8.360 nan 0.000 0.458 76 I N 0.283 120.876 120.570 0.040 0.000 2.179 76 I HA -0.257 3.866 4.170 -0.079 0.000 0.242 76 I C 1.921 178.093 176.117 0.093 0.000 1.088 76 I CA 0.666 62.001 61.300 0.058 0.000 1.357 76 I CB -0.276 37.729 38.000 0.010 0.000 1.051 76 I HN 0.187 nan 8.210 nan 0.000 0.409 77 I N 0.790 121.423 120.570 0.105 0.000 2.179 77 I HA -0.267 3.855 4.170 -0.079 0.000 0.242 77 I C 2.226 178.492 176.117 0.249 0.000 1.088 77 I CA 1.539 62.952 61.300 0.188 0.000 1.357 77 I CB -1.729 36.385 38.000 0.190 0.000 1.051 77 I HN 0.308 nan 8.210 nan 0.000 0.409 78 N N 1.085 119.881 118.700 0.159 0.000 2.137 78 N HA -0.154 4.539 4.740 -0.079 0.000 0.190 78 N C 1.988 177.583 175.510 0.142 0.000 1.017 78 N CA 1.582 54.717 53.050 0.142 0.000 0.859 78 N CB -0.367 38.150 38.487 0.049 0.000 1.002 78 N HN 0.275 nan 8.380 nan 0.000 0.428 79 S N -0.252 115.504 115.700 0.094 0.000 2.399 79 S HA -0.110 4.312 4.470 -0.079 0.000 0.231 79 S C 2.231 176.833 174.600 0.004 0.000 1.022 79 S CA 0.612 58.836 58.200 0.040 0.000 0.983 79 S CB -0.470 62.753 63.200 0.039 0.000 0.803 79 S HN 0.513 nan 8.310 nan 0.000 0.480 80 C N 0.838 120.184 119.300 0.076 0.000 2.446 80 C HA -0.010 4.403 4.460 -0.079 0.000 0.277 80 C C 2.227 177.199 174.990 -0.029 0.000 1.275 80 C CA 0.473 59.526 59.018 0.058 0.000 1.727 80 C CB -1.564 26.234 27.740 0.096 0.000 2.010 80 C HN 0.581 nan 8.230 nan 0.000 0.486 81 F N 0.814 120.780 119.950 0.026 0.000 2.186 81 F HA -0.018 4.463 4.527 -0.077 0.000 0.299 81 F C 2.715 178.495 175.800 -0.034 0.000 1.090 81 F CA 1.515 59.521 58.000 0.009 0.000 1.307 81 F CB -0.463 38.532 39.000 -0.008 0.000 1.019 81 F HN 0.128 nan 8.300 nan 0.000 0.489 82 R N -0.099 120.465 120.500 0.108 0.000 2.073 82 R HA -0.159 4.134 4.340 -0.079 0.000 0.234 82 R C 2.366 178.600 176.300 -0.110 0.000 1.134 82 R CA 1.391 57.493 56.100 0.003 0.000 0.952 82 R CB -0.728 29.564 30.300 -0.015 0.000 0.850 82 R HN 0.304 nan 8.270 nan 0.000 0.433 83 A N -0.216 122.429 122.820 -0.291 0.000 1.898 83 A HA -0.032 4.240 4.320 -0.079 0.000 0.214 83 A C 1.509 178.750 177.584 -0.572 0.000 1.183 83 A CA 0.980 52.642 52.037 -0.625 0.000 0.622 83 A CB -0.108 18.165 19.000 -1.211 0.000 0.824 83 A HN 0.308 nan 8.150 nan 0.000 0.444 84 F N -2.101 117.848 119.950 -0.001 0.000 2.767 84 F HA 0.392 4.874 4.527 -0.076 0.000 0.323 84 F C 1.714 177.487 175.800 -0.045 0.000 1.091 84 F CA 0.336 58.320 58.000 -0.027 0.000 1.192 84 F CB 0.706 39.680 39.000 -0.044 0.000 1.056 84 F HN 0.359 nan 8.300 nan 0.000 0.571 85 G N 2.023 110.878 108.800 0.092 0.000 2.184 85 G HA2 -0.295 3.618 3.960 -0.079 0.000 0.264 85 G HA3 -0.295 3.618 3.960 -0.079 0.000 0.264 85 G C 0.193 175.124 174.900 0.052 0.000 0.975 85 G CA 0.422 45.593 45.100 0.118 0.000 0.642 85 G HN 0.536 nan 8.290 nan 0.000 0.536 86 R N -2.327 118.009 120.500 -0.272 0.000 2.712 86 R HA 0.674 4.967 4.340 -0.079 0.000 0.272 86 R C -1.539 174.248 176.300 -0.856 0.000 1.032 86 R CA -0.445 55.312 56.100 -0.572 0.000 0.874 86 R CB 0.948 31.148 30.300 -0.167 0.000 1.256 86 R HN 0.705 nan 8.270 nan 0.000 0.468 87 C N 1.744 120.560 119.300 -0.807 0.000 2.679 87 C HA 0.394 4.807 4.460 -0.079 0.000 0.354 87 C C -0.025 174.944 174.990 -0.036 0.000 1.067 87 C CA -0.393 58.407 59.018 -0.362 0.000 1.317 87 C CB 0.704 28.210 27.740 -0.390 0.000 1.843 87 C HN 0.957 nan 8.230 nan 0.000 0.459 88 D N 2.151 122.640 120.400 0.149 0.000 2.324 88 D HA 0.125 4.717 4.640 -0.079 0.000 0.212 88 D C 0.240 176.790 176.300 0.417 0.000 0.984 88 D CA 0.979 55.135 54.000 0.260 0.000 0.885 88 D CB 0.899 41.824 40.800 0.208 0.000 0.996 88 D HN 0.383 nan 8.370 nan 0.000 0.505 89 V N 1.691 121.787 119.914 0.304 0.000 2.709 89 V HA 0.330 4.403 4.120 -0.079 0.000 0.308 89 V C -1.025 175.030 176.094 -0.066 0.000 1.062 89 V CA -0.901 61.423 62.300 0.040 0.000 0.901 89 V CB 2.861 34.617 31.823 -0.112 0.000 1.003 89 V HN -0.027 nan 8.190 nan 0.000 0.425 90 L N 5.929 126.934 121.223 -0.364 0.000 2.349 90 L HA 0.761 5.054 4.340 -0.079 0.000 0.278 90 L C -0.869 175.851 176.870 -0.249 0.000 0.996 90 L CA -0.096 54.552 54.840 -0.320 0.000 0.825 90 L CB 1.867 43.598 42.059 -0.546 0.000 1.243 90 L HN 0.419 nan 8.230 nan 0.000 0.412 91 V N 5.171 124.993 119.914 -0.152 0.000 2.334 91 V HA 0.439 4.512 4.120 -0.079 0.000 0.281 91 V C -0.151 175.889 176.094 -0.090 0.000 1.016 91 V CA -0.675 61.552 62.300 -0.121 0.000 0.832 91 V CB 1.166 32.931 31.823 -0.096 0.000 0.999 91 V HN 0.715 nan 8.190 nan 0.000 0.439 92 N N 4.080 122.724 118.700 -0.093 0.000 2.663 92 N HA 0.113 4.806 4.740 -0.079 0.000 0.250 92 N C 0.698 176.183 175.510 -0.042 0.000 1.129 92 N CA 0.124 53.132 53.050 -0.071 0.000 0.995 92 N CB 0.824 39.267 38.487 -0.074 0.000 1.324 92 N HN 0.766 nan 8.380 nan 0.000 0.512 93 N N 1.319 120.007 118.700 -0.019 0.000 2.545 93 N HA 0.071 4.764 4.740 -0.079 0.000 0.190 93 N C 0.222 175.753 175.510 0.035 0.000 1.043 93 N CA -0.124 52.929 53.050 0.004 0.000 0.879 93 N CB 0.229 38.724 38.487 0.013 0.000 1.210 93 N HN 0.376 nan 8.380 nan 0.000 0.437 94 A N 0.304 123.158 122.820 0.057 0.000 2.565 94 A HA 0.376 4.649 4.320 -0.079 0.000 0.237 94 A C 0.034 177.670 177.584 0.087 0.000 1.053 94 A CA 0.578 52.675 52.037 0.100 0.000 0.755 94 A CB -0.225 18.854 19.000 0.132 0.000 0.980 94 A HN 0.324 nan 8.150 nan 0.000 0.506 95 S N 1.149 116.922 115.700 0.122 0.000 2.584 95 S HA 0.579 5.002 4.470 -0.079 0.000 0.280 95 S C -0.536 174.188 174.600 0.206 0.000 1.162 95 S CA 0.026 58.318 58.200 0.152 0.000 0.951 95 S CB 0.802 64.098 63.200 0.160 0.000 1.108 95 S HN 2.059 nan 8.310 nan 0.000 0.464 96 A N 3.575 126.527 122.820 0.220 0.000 2.354 96 A HA 0.793 5.066 4.320 -0.079 0.000 0.269 96 A C -0.735 177.034 177.584 0.308 0.000 1.109 96 A CA -0.362 51.831 52.037 0.260 0.000 0.800 96 A CB 0.084 19.216 19.000 0.221 0.000 1.045 96 A HN 1.365 nan 8.150 nan 0.000 0.489 97 F N 3.777 123.786 119.950 0.098 0.000 2.915 97 F HA 0.567 5.051 4.527 -0.073 0.000 0.350 97 F C -1.409 174.470 175.800 0.132 0.000 1.248 97 F CA -0.521 57.455 58.000 -0.039 0.000 1.084 97 F CB 1.045 39.947 39.000 -0.163 0.000 1.391 97 F HN 0.747 nan 8.300 nan 0.000 0.548 98 Y N 3.999 124.063 120.300 -0.394 0.000 2.641 98 Y HA 0.707 5.210 4.550 -0.078 0.000 0.333 98 Y C -3.261 172.084 175.900 -0.924 0.000 1.174 98 Y CA -2.971 54.820 58.100 -0.516 0.000 1.057 98 Y CB 0.558 38.871 38.460 -0.246 0.000 1.322 98 Y HN 0.224 nan 8.280 nan 0.000 0.457 99 P HA 0.220 nan 4.420 nan 0.000 0.275 99 P C -0.420 176.619 177.300 -0.435 0.000 1.227 99 P CA -0.096 62.265 63.100 -1.232 0.000 0.781 99 P CB 1.238 32.423 31.700 -0.858 0.000 0.906 100 T N -0.776 113.561 114.554 -0.362 0.000 3.317 100 T HA 0.411 4.714 4.350 -0.079 0.000 0.361 100 T C -2.730 171.911 174.700 -0.099 0.000 1.499 100 T CA -2.238 59.779 62.100 -0.140 0.000 1.529 100 T CB -0.176 68.630 68.868 -0.102 0.000 0.997 100 T HN 0.108 nan 8.240 nan 0.000 0.624 101 P HA 0.222 nan 4.420 nan 0.000 0.266 101 P C 0.946 178.233 177.300 -0.021 0.000 1.195 101 P CA -0.469 62.605 63.100 -0.043 0.000 0.768 101 P CB 0.794 32.473 31.700 -0.035 0.000 0.838 102 L N 1.601 122.820 121.223 -0.007 0.000 2.156 102 L HA -0.024 4.268 4.340 -0.079 0.000 0.208 102 L C 1.046 177.915 176.870 -0.002 0.000 1.095 102 L CA 0.979 55.817 54.840 -0.002 0.000 0.770 102 L CB -0.169 41.894 42.059 0.005 0.000 0.914 102 L HN 0.199 nan 8.230 nan 0.000 0.439 114 K N 2.657 123.020 120.400 -0.061 0.000 2.298 114 K HA 0.452 4.724 4.320 -0.079 0.000 0.280 114 K C 0.731 177.326 176.600 -0.009 0.000 1.032 114 K CA 0.204 56.468 56.287 -0.039 0.000 0.958 114 K CB 1.047 33.511 32.500 -0.059 0.000 0.978 114 K HN 0.330 nan 8.250 nan 0.000 0.472 115 T N -1.029 113.527 114.554 0.003 0.000 2.900 115 T HA -0.028 4.274 4.350 -0.079 0.000 0.307 115 T C 1.281 175.996 174.700 0.024 0.000 1.065 115 T CA -0.761 61.345 62.100 0.010 0.000 1.105 115 T CB 1.159 70.034 68.868 0.011 0.000 0.979 115 T HN 0.316 nan 8.240 nan 0.000 0.544 116 V N 1.930 121.857 119.914 0.020 0.000 2.490 116 V HA -0.152 3.920 4.120 -0.079 0.000 0.250 116 V C 2.745 178.857 176.094 0.029 0.000 1.061 116 V CA 2.312 64.628 62.300 0.026 0.000 1.064 116 V CB -0.958 30.874 31.823 0.014 0.000 0.670 116 V HN 1.007 nan 8.190 nan 0.000 0.461 117 E N -0.967 119.247 120.200 0.023 0.000 2.110 117 E HA -0.217 4.085 4.350 -0.079 0.000 0.193 117 E C 2.063 178.685 176.600 0.035 0.000 0.988 117 E CA 1.910 58.324 56.400 0.023 0.000 0.804 117 E CB -1.081 28.629 29.700 0.016 0.000 0.745 117 E HN 0.571 nan 8.360 nan 0.000 0.458 118 T N 1.664 116.245 114.554 0.043 0.000 2.777 118 T HA -0.142 4.161 4.350 -0.079 0.000 0.266 118 T C 1.976 176.738 174.700 0.105 0.000 1.040 118 T CA 1.681 63.818 62.100 0.062 0.000 1.141 118 T CB -0.147 68.752 68.868 0.052 0.000 0.868 118 T HN 0.263 nan 8.240 nan 0.000 0.444 119 Q N 0.260 120.134 119.800 0.122 0.000 2.061 119 Q HA -0.088 4.205 4.340 -0.079 0.000 0.204 119 Q C 2.543 178.591 176.000 0.079 0.000 0.984 119 Q CA 1.278 57.190 55.803 0.181 0.000 0.846 119 Q CB -0.473 28.362 28.738 0.162 0.000 0.902 119 Q HN 0.316 nan 8.270 nan 0.000 0.421 120 V N 1.070 121.011 119.914 0.046 0.000 2.255 120 V HA -0.335 3.737 4.120 -0.079 0.000 0.247 120 V C 2.296 178.405 176.094 0.024 0.000 1.051 120 V CA 1.987 64.299 62.300 0.020 0.000 1.018 120 V CB -1.107 30.724 31.823 0.013 0.000 0.641 120 V HN 0.463 nan 8.190 nan 0.000 0.445 121 A N -0.609 122.233 122.820 0.037 0.000 1.908 121 A HA -0.272 4.001 4.320 -0.079 0.000 0.218 121 A C 2.175 179.785 177.584 0.045 0.000 1.181 121 A CA 2.149 54.207 52.037 0.035 0.000 0.627 121 A CB -0.482 18.541 19.000 0.037 0.000 0.818 121 A HN 0.668 nan 8.150 nan 0.000 0.445 122 E N -0.483 119.764 120.200 0.078 0.000 2.046 122 E HA -0.070 4.233 4.350 -0.079 0.000 0.190 122 E C 2.036 178.675 176.600 0.065 0.000 0.982 122 E CA 1.075 57.536 56.400 0.101 0.000 0.800 122 E CB -0.235 29.593 29.700 0.213 0.000 0.756 122 E HN 0.598 nan 8.360 nan 0.000 0.449 123 L N 0.785 122.018 121.223 0.016 0.000 2.044 123 L HA -0.139 4.153 4.340 -0.079 0.000 0.205 123 L C 2.328 179.201 176.870 0.005 0.000 1.075 123 L CA 0.550 55.377 54.840 -0.022 0.000 0.747 123 L CB -0.183 41.806 42.059 -0.117 0.000 0.903 123 L HN 0.184 nan 8.230 nan 0.000 0.435 124 I N -0.244 120.324 120.570 -0.002 0.000 2.406 124 I HA -0.078 4.045 4.170 -0.079 0.000 0.249 124 I C 2.613 178.731 176.117 0.002 0.000 1.122 124 I CA 1.352 62.647 61.300 -0.008 0.000 1.431 124 I CB -1.957 36.035 38.000 -0.014 0.000 1.087 124 I HN 0.211 nan 8.210 nan 0.000 0.424 125 G N 1.564 110.372 108.800 0.012 0.000 2.480 125 G HA2 -0.296 3.616 3.960 -0.079 0.000 0.216 125 G HA3 -0.296 3.616 3.960 -0.079 0.000 0.216 125 G C 1.758 176.668 174.900 0.016 0.000 1.200 125 G CA 2.021 47.130 45.100 0.016 0.000 0.782 125 G HN 0.459 nan 8.290 nan 0.000 0.554 126 T N -0.869 113.700 114.554 0.024 0.000 2.777 126 T HA -0.088 4.215 4.350 -0.079 0.000 0.266 126 T C 2.047 176.762 174.700 0.026 0.000 1.040 126 T CA 1.447 63.564 62.100 0.029 0.000 1.141 126 T CB -0.292 68.614 68.868 0.064 0.000 0.868 126 T HN 0.205 nan 8.240 nan 0.000 0.444 127 N N 1.228 119.943 118.700 0.024 0.000 2.446 127 N HA 0.288 4.981 4.740 -0.079 0.000 0.179 127 N C 1.550 177.049 175.510 -0.019 0.000 1.054 127 N CA 1.032 54.081 53.050 -0.001 0.000 0.905 127 N CB 0.269 38.736 38.487 -0.034 0.000 0.973 127 N HN 0.679 nan 8.380 nan 0.000 0.448 128 A N -0.097 122.720 122.820 -0.003 0.000 1.786 128 A HA 0.292 4.565 4.320 -0.079 0.000 0.208 128 A C 1.825 179.437 177.584 0.047 0.000 1.787 128 A CA -0.204 51.835 52.037 0.004 0.000 1.125 128 A CB -0.157 18.830 19.000 -0.021 0.000 1.082 128 A HN -0.002 nan 8.150 nan 0.000 0.534 129 I N 0.935 121.530 120.570 0.043 0.000 2.202 129 I HA -0.161 3.962 4.170 -0.079 0.000 0.242 129 I C 2.903 179.104 176.117 0.140 0.000 1.091 129 I CA 1.226 62.584 61.300 0.096 0.000 1.368 129 I CB -0.280 37.751 38.000 0.052 0.000 1.058 129 I HN 0.358 nan 8.210 nan 0.000 0.410 130 A N 1.395 124.251 122.820 0.061 0.000 1.865 130 A HA -0.120 4.152 4.320 -0.079 0.000 0.217 130 A C 0.115 177.705 177.584 0.010 0.000 1.191 130 A CA 1.786 53.835 52.037 0.020 0.000 0.623 130 A CB -1.987 16.997 19.000 -0.026 0.000 0.826 130 A HN 0.247 nan 8.150 nan 0.000 0.444 131 P HA -0.206 nan 4.420 nan 0.000 0.216 131 P C 1.490 178.810 177.300 0.035 0.000 1.154 131 P CA 1.413 64.515 63.100 0.003 0.000 0.865 131 P CB -0.178 31.526 31.700 0.007 0.000 0.789 132 F N 0.079 120.005 119.950 -0.041 0.000 2.102 132 F HA -0.155 4.324 4.527 -0.081 0.000 0.298 132 F C 1.911 177.698 175.800 -0.022 0.000 1.105 132 F CA 1.501 59.483 58.000 -0.030 0.000 1.239 132 F CB -0.983 38.002 39.000 -0.025 0.000 0.991 132 F HN -0.254 nan 8.300 nan 0.000 0.474 133 L N -0.091 121.024 121.223 -0.180 0.000 2.056 133 L HA -0.200 4.092 4.340 -0.079 0.000 0.207 133 L C 2.505 179.253 176.870 -0.204 0.000 1.078 133 L CA 1.081 55.760 54.840 -0.267 0.000 0.749 133 L CB -0.821 41.213 42.059 -0.041 0.000 0.901 133 L HN 0.232 nan 8.230 nan 0.000 0.433 134 L N -0.781 120.371 121.223 -0.118 0.000 2.083 134 L HA -0.201 4.091 4.340 -0.079 0.000 0.209 134 L C 2.636 179.474 176.870 -0.053 0.000 1.083 134 L CA 1.444 56.242 54.840 -0.070 0.000 0.752 134 L CB -0.834 41.183 42.059 -0.070 0.000 0.899 134 L HN 0.243 nan 8.230 nan 0.000 0.433 135 T N -0.498 113.983 114.554 -0.121 0.000 2.708 135 T HA -0.215 4.088 4.350 -0.079 0.000 0.266 135 T C 1.952 176.590 174.700 -0.103 0.000 1.037 135 T CA 1.438 63.477 62.100 -0.103 0.000 1.146 135 T CB -0.168 68.627 68.868 -0.122 0.000 0.865 135 T HN 0.212 nan 8.240 nan 0.000 0.435 136 M N 0.975 120.402 119.600 -0.288 0.000 2.065 136 M HA -0.128 4.304 4.480 -0.079 0.000 0.259 136 M C 2.676 178.891 176.300 -0.142 0.000 1.069 136 M CA 1.531 56.660 55.300 -0.284 0.000 1.110 136 M CB -0.465 31.869 32.600 -0.443 0.000 1.328 136 M HN 0.178 nan 8.290 nan 0.000 0.405 137 S N 0.168 115.809 115.700 -0.098 0.000 2.368 137 S HA -0.127 4.296 4.470 -0.079 0.000 0.224 137 S C 1.583 176.195 174.600 0.021 0.000 1.029 137 S CA 1.110 59.283 58.200 -0.044 0.000 0.988 137 S CB -0.512 62.675 63.200 -0.022 0.000 0.838 137 S HN 0.410 nan 8.310 nan 0.000 0.462 138 F N 2.714 122.631 119.950 -0.055 0.000 2.069 138 F HA -0.212 4.271 4.527 -0.074 0.000 0.298 138 F C 2.391 178.176 175.800 -0.024 0.000 1.113 138 F CA 1.395 59.397 58.000 0.002 0.000 1.214 138 F CB -0.724 38.266 39.000 -0.017 0.000 0.978 138 F HN 0.183 nan 8.300 nan 0.000 0.474 139 A N -0.213 122.652 122.820 0.075 0.000 1.902 139 A HA -0.246 4.027 4.320 -0.079 0.000 0.217 139 A C 2.121 179.573 177.584 -0.220 0.000 1.181 139 A CA 1.878 53.848 52.037 -0.112 0.000 0.623 139 A CB -0.949 17.962 19.000 -0.149 0.000 0.818 139 A HN 0.634 nan 8.150 nan 0.000 0.443 140 Q N -1.155 118.538 119.800 -0.178 0.000 2.167 140 Q HA -0.078 4.215 4.340 -0.079 0.000 0.202 140 Q C 2.109 177.996 176.000 -0.189 0.000 0.970 140 Q CA 0.831 56.530 55.803 -0.173 0.000 0.855 140 Q CB -0.085 28.569 28.738 -0.140 0.000 0.911 140 Q HN 0.386 nan 8.270 nan 0.000 0.438 141 R N 0.322 120.688 120.500 -0.223 0.000 2.280 141 R HA 0.016 4.308 4.340 -0.079 0.000 0.207 141 R C 0.581 176.727 176.300 -0.257 0.000 1.043 141 R CA 0.540 56.439 56.100 -0.335 0.000 1.006 141 R CB 0.142 30.198 30.300 -0.407 0.000 0.885 141 R HN 0.323 nan 8.270 nan 0.000 0.467 153 N N 1.259 119.991 118.700 0.053 0.000 2.762 153 N HA 0.399 5.092 4.740 -0.079 0.000 0.252 153 N C -1.401 174.173 175.510 0.107 0.000 1.269 153 N CA -0.442 52.648 53.050 0.066 0.000 0.799 153 N CB 0.163 38.681 38.487 0.051 0.000 1.173 153 N HN 0.709 nan 8.380 nan 0.000 0.516 154 L N 1.470 122.770 121.223 0.129 0.000 2.305 154 L HA 0.566 4.859 4.340 -0.079 0.000 0.281 154 L C 0.508 177.476 176.870 0.164 0.000 1.085 154 L CA -0.386 54.584 54.840 0.216 0.000 0.813 154 L CB 1.043 43.259 42.059 0.260 0.000 1.157 154 L HN 0.540 nan 8.230 nan 0.000 0.436 155 S N 3.309 119.077 115.700 0.114 0.000 2.588 155 S HA 0.729 5.152 4.470 -0.079 0.000 0.269 155 S C -1.072 173.385 174.600 -0.237 0.000 1.157 155 S CA -0.905 57.273 58.200 -0.038 0.000 0.824 155 S CB 1.621 64.793 63.200 -0.047 0.000 1.126 155 S HN 0.412 nan 8.310 nan 0.000 0.464 156 I N 1.446 121.860 120.570 -0.260 0.000 2.509 156 I HA 0.588 4.710 4.170 -0.079 0.000 0.293 156 I C -1.165 174.836 176.117 -0.192 0.000 1.020 156 I CA -1.130 59.973 61.300 -0.329 0.000 1.088 156 I CB 2.211 39.994 38.000 -0.361 0.000 1.267 156 I HN 0.506 nan 8.210 nan 0.000 0.430 157 V N 5.338 125.146 119.914 -0.175 0.000 2.444 157 V HA 0.380 4.453 4.120 -0.079 0.000 0.294 157 V C -0.382 175.649 176.094 -0.104 0.000 1.022 157 V CA -0.799 61.431 62.300 -0.118 0.000 0.850 157 V CB 1.608 33.369 31.823 -0.103 0.000 0.992 157 V HN 0.623 nan 8.190 nan 0.000 0.426 158 N N 4.185 122.837 118.700 -0.081 0.000 2.438 158 N HA 0.492 5.184 4.740 -0.079 0.000 0.282 158 N C -0.676 174.801 175.510 -0.056 0.000 1.037 158 N CA -0.390 52.619 53.050 -0.068 0.000 0.942 158 N CB 2.264 40.715 38.487 -0.060 0.000 1.136 158 N HN 0.517 nan 8.380 nan 0.000 0.481 159 L N 2.523 123.716 121.223 -0.050 0.000 2.295 159 L HA 0.245 4.538 4.340 -0.079 0.000 0.288 159 L C 0.330 177.171 176.870 -0.048 0.000 1.079 159 L CA -0.185 54.629 54.840 -0.043 0.000 0.830 159 L CB 0.110 42.149 42.059 -0.034 0.000 1.200 159 L HN 0.533 nan 8.230 nan 0.000 0.438 160 C N 1.497 120.763 119.300 -0.057 0.000 2.269 160 C HA 0.548 4.961 4.460 -0.079 0.000 0.358 160 C C 0.043 174.990 174.990 -0.073 0.000 2.879 160 C CA -0.485 58.487 59.018 -0.078 0.000 1.858 160 C CB 1.113 28.805 27.740 -0.081 0.000 2.419 160 C HN 0.728 nan 8.230 nan 0.000 0.366 161 D N -1.251 119.096 120.400 -0.088 0.000 2.764 161 D HA 0.380 4.972 4.640 -0.079 0.000 0.227 161 D C 0.136 176.395 176.300 -0.069 0.000 1.347 161 D CA -0.161 53.800 54.000 -0.064 0.000 0.953 161 D CB 1.588 42.368 40.800 -0.035 0.000 1.476 161 D HN 0.542 nan 8.370 nan 0.000 0.585 162 A N 3.834 126.625 122.820 -0.049 0.000 2.125 162 A HA -0.075 4.198 4.320 -0.079 0.000 0.219 162 A C 1.498 179.071 177.584 -0.019 0.000 1.156 162 A CA 0.912 52.928 52.037 -0.035 0.000 0.671 162 A CB -0.149 18.837 19.000 -0.022 0.000 0.794 162 A HN 0.560 nan 8.150 nan 0.000 0.459 163 M N 0.372 119.968 119.600 -0.007 0.000 2.475 163 M HA 0.076 4.508 4.480 -0.079 0.000 0.261 163 M C 1.604 177.927 176.300 0.039 0.000 1.177 163 M CA 0.246 55.564 55.300 0.031 0.000 0.979 163 M CB -0.285 32.348 32.600 0.055 0.000 1.482 163 M HN 0.376 nan 8.290 nan 0.000 0.484 164 V N -1.884 118.013 119.914 -0.028 0.000 2.594 164 V HA -0.145 3.927 4.120 -0.079 0.000 0.253 164 V C 1.254 177.410 176.094 0.104 0.000 1.069 164 V CA 1.697 63.961 62.300 -0.061 0.000 1.082 164 V CB -0.623 30.948 31.823 -0.419 0.000 0.680 164 V HN 0.247 nan 8.190 nan 0.000 0.469 165 D N 0.061 120.511 120.400 0.084 0.000 2.349 165 D HA 0.085 4.677 4.640 -0.079 0.000 0.215 165 D C 0.942 177.311 176.300 0.115 0.000 1.016 165 D CA 0.568 54.652 54.000 0.140 0.000 0.870 165 D CB 0.223 41.084 40.800 0.101 0.000 0.917 165 D HN 0.637 nan 8.370 nan 0.000 0.524 166 Q N 1.011 120.875 119.800 0.107 0.000 2.831 166 Q HA 0.216 4.509 4.340 -0.079 0.000 0.366 166 Q C -2.434 173.644 176.000 0.130 0.000 0.899 166 Q CA -1.351 54.517 55.803 0.109 0.000 0.987 166 Q CB 1.968 30.765 28.738 0.098 0.000 1.382 166 Q HN 0.080 nan 8.270 nan 0.000 0.403 167 P HA 0.055 nan 4.420 nan 0.000 0.272 167 P C -0.175 177.226 177.300 0.168 0.000 1.230 167 P CA -0.371 62.830 63.100 0.168 0.000 0.788 167 P CB 0.927 32.743 31.700 0.194 0.000 0.949 168 C N 2.455 121.837 119.300 0.137 0.000 2.642 168 C HA 0.133 4.546 4.460 -0.079 0.000 0.420 168 C C 1.255 176.398 174.990 0.254 0.000 1.349 168 C CA -0.194 58.890 59.018 0.109 0.000 1.821 168 C CB -1.185 26.382 27.740 -0.290 0.000 2.637 168 C HN 0.601 nan 8.230 nan 0.000 0.605 169 M N 4.228 123.981 119.600 0.256 0.000 2.260 169 M HA 0.360 4.793 4.480 -0.079 0.000 0.348 169 M C 0.952 177.450 176.300 0.329 0.000 1.342 169 M CA 1.291 56.736 55.300 0.243 0.000 1.040 169 M CB -0.363 32.343 32.600 0.177 0.000 1.810 169 M HN 1.176 nan 8.290 nan 0.000 0.453 170 A N 4.139 127.086 122.820 0.211 0.000 2.887 170 A HA -0.215 4.058 4.320 -0.079 0.000 0.257 170 A C 0.105 177.689 177.584 -0.000 0.000 1.372 170 A CA 1.262 53.354 52.037 0.091 0.000 0.879 170 A CB -2.745 16.265 19.000 0.015 0.000 1.082 170 A HN 0.800 nan 8.150 nan 0.000 0.703 171 F N 0.887 120.857 119.950 0.033 0.000 2.963 171 F HA 0.250 4.731 4.527 -0.077 0.000 0.321 171 F C 1.818 177.676 175.800 0.096 0.000 1.234 171 F CA 0.496 58.519 58.000 0.037 0.000 1.296 171 F CB 0.191 39.226 39.000 0.058 0.000 0.981 171 F HN 0.400 nan 8.300 nan 0.000 0.507 172 S N -0.600 115.185 115.700 0.141 0.000 2.356 172 S HA -0.199 4.223 4.470 -0.079 0.000 0.223 172 S C 1.998 176.647 174.600 0.082 0.000 1.032 172 S CA 1.087 59.350 58.200 0.105 0.000 1.005 172 S CB -0.539 62.692 63.200 0.050 0.000 0.867 172 S HN 0.486 nan 8.310 nan 0.000 0.449 173 L N -0.235 121.012 121.223 0.040 0.000 2.017 173 L HA -0.062 4.230 4.340 -0.079 0.000 0.208 173 L C 2.680 179.577 176.870 0.043 0.000 1.073 173 L CA 1.925 56.772 54.840 0.012 0.000 0.745 173 L CB -0.718 41.319 42.059 -0.037 0.000 0.894 173 L HN 0.351 nan 8.230 nan 0.000 0.432 174 Y N 0.972 121.264 120.300 -0.014 0.000 2.081 174 Y HA -0.354 4.147 4.550 -0.081 0.000 0.280 174 Y C 2.547 178.519 175.900 0.120 0.000 1.163 174 Y CA 2.168 60.311 58.100 0.072 0.000 1.135 174 Y CB -0.530 38.054 38.460 0.207 0.000 0.970 174 Y HN 0.217 nan 8.280 nan 0.000 0.498 175 N N -0.136 118.612 118.700 0.081 0.000 2.120 175 N HA -0.221 4.472 4.740 -0.079 0.000 0.188 175 N C 1.855 177.396 175.510 0.052 0.000 1.024 175 N CA 1.886 54.957 53.050 0.035 0.000 0.852 175 N CB -0.202 38.411 38.487 0.210 0.000 1.003 175 N HN 0.476 nan 8.380 nan 0.000 0.424 176 M N 0.162 119.784 119.600 0.036 0.000 2.108 176 M HA -0.098 4.335 4.480 -0.079 0.000 0.261 176 M C 2.372 178.667 176.300 -0.008 0.000 1.066 176 M CA 1.775 57.084 55.300 0.016 0.000 1.107 176 M CB -0.594 32.000 32.600 -0.011 0.000 1.356 176 M HN 0.206 nan 8.290 nan 0.000 0.406 177 G N 0.552 109.311 108.800 -0.069 0.000 2.421 177 G HA2 -0.195 3.717 3.960 -0.079 0.000 0.216 177 G HA3 -0.195 3.717 3.960 -0.079 0.000 0.216 177 G C 1.674 176.494 174.900 -0.133 0.000 1.171 177 G CA 0.761 45.805 45.100 -0.095 0.000 0.775 177 G HN 0.243 nan 8.290 nan 0.000 0.543 178 K N 0.186 120.432 120.400 -0.256 0.000 2.097 178 K HA -0.033 4.239 4.320 -0.079 0.000 0.205 178 K C 2.070 178.569 176.600 -0.168 0.000 1.050 178 K CA 0.748 56.877 56.287 -0.265 0.000 0.938 178 K CB -0.580 31.660 32.500 -0.434 0.000 0.718 178 K HN 0.441 nan 8.250 nan 0.000 0.442 179 H N 0.380 119.376 119.070 -0.124 0.000 2.353 179 H HA -0.024 4.487 4.556 -0.075 0.000 0.300 179 H C 1.920 177.209 175.328 -0.065 0.000 1.090 179 H CA 1.491 57.494 56.048 -0.075 0.000 1.327 179 H CB 0.163 29.891 29.762 -0.056 0.000 1.383 179 H HN 0.193 nan 8.280 nan 0.000 0.508 180 A N 1.021 123.873 122.820 0.052 0.000 1.972 180 A HA -0.134 4.139 4.320 -0.079 0.000 0.219 180 A C 2.444 180.020 177.584 -0.013 0.000 1.169 180 A CA 1.006 53.045 52.037 0.004 0.000 0.635 180 A CB -0.633 18.353 19.000 -0.023 0.000 0.810 180 A HN 0.262 nan 8.150 nan 0.000 0.446 181 L N -0.050 121.153 121.223 -0.033 0.000 2.083 181 L HA -0.105 4.188 4.340 -0.079 0.000 0.209 181 L C 2.412 179.260 176.870 -0.036 0.000 1.083 181 L CA 1.686 56.503 54.840 -0.038 0.000 0.752 181 L CB -0.520 41.501 42.059 -0.065 0.000 0.899 181 L HN 0.182 nan 8.230 nan 0.000 0.433 182 V N -0.235 119.650 119.914 -0.049 0.000 2.295 182 V HA -0.228 3.845 4.120 -0.079 0.000 0.246 182 V C 2.612 178.700 176.094 -0.011 0.000 1.049 182 V CA 1.832 64.107 62.300 -0.041 0.000 1.024 182 V CB -1.705 30.082 31.823 -0.060 0.000 0.648 182 V HN 0.592 nan 8.190 nan 0.000 0.447 183 G N -0.105 108.697 108.800 0.003 0.000 2.440 183 G HA2 -0.265 3.648 3.960 -0.079 0.000 0.218 183 G HA3 -0.265 3.648 3.960 -0.079 0.000 0.218 183 G C 1.594 176.501 174.900 0.011 0.000 1.154 183 G CA 1.215 46.320 45.100 0.008 0.000 0.767 183 G HN 0.448 nan 8.290 nan 0.000 0.552 184 L N 1.023 122.254 121.223 0.014 0.000 2.017 184 L HA -0.011 4.282 4.340 -0.079 0.000 0.208 184 L C 2.892 179.779 176.870 0.028 0.000 1.073 184 L CA 2.706 57.572 54.840 0.044 0.000 0.745 184 L CB -1.107 40.992 42.059 0.065 0.000 0.894 184 L HN 0.188 nan 8.230 nan 0.000 0.432 185 T N -0.424 114.132 114.554 0.003 0.000 2.665 185 T HA -0.273 4.029 4.350 -0.079 0.000 0.268 185 T C 1.810 176.508 174.700 -0.003 0.000 1.035 185 T CA 2.121 64.215 62.100 -0.010 0.000 1.151 185 T CB -0.290 68.564 68.868 -0.024 0.000 0.862 185 T HN 0.517 nan 8.240 nan 0.000 0.438 186 Q N 0.526 120.327 119.800 0.002 0.000 2.016 186 Q HA -0.038 4.255 4.340 -0.079 0.000 0.200 186 Q C 2.864 178.873 176.000 0.015 0.000 0.978 186 Q CA 1.476 57.282 55.803 0.005 0.000 0.833 186 Q CB -0.249 28.493 28.738 0.006 0.000 0.895 186 Q HN 0.377 nan 8.270 nan 0.000 0.427 187 S N 0.827 116.541 115.700 0.024 0.000 2.359 187 S HA -0.194 4.229 4.470 -0.079 0.000 0.224 187 S C 2.044 176.673 174.600 0.049 0.000 1.035 187 S CA 1.209 59.432 58.200 0.038 0.000 1.018 187 S CB -0.318 62.910 63.200 0.046 0.000 0.876 187 S HN 0.500 nan 8.310 nan 0.000 0.448 188 A N 1.252 124.102 122.820 0.049 0.000 1.968 188 A HA 0.271 4.544 4.320 -0.079 0.000 0.217 188 A C 2.320 179.924 177.584 0.034 0.000 1.169 188 A CA 1.444 53.508 52.037 0.045 0.000 0.638 188 A CB -0.955 18.064 19.000 0.033 0.000 0.812 188 A HN 0.491 nan 8.150 nan 0.000 0.446 189 A N -0.037 122.794 122.820 0.017 0.000 1.883 189 A HA -0.101 4.172 4.320 -0.079 0.000 0.217 189 A C 2.152 179.747 177.584 0.019 0.000 1.186 189 A CA 1.799 53.841 52.037 0.008 0.000 0.624 189 A CB -0.750 18.243 19.000 -0.011 0.000 0.822 189 A HN 0.740 nan 8.150 nan 0.000 0.444 190 L N -0.199 121.036 121.223 0.021 0.000 2.012 190 L HA -0.188 4.105 4.340 -0.079 0.000 0.210 190 L C 2.339 179.240 176.870 0.052 0.000 1.073 190 L CA 2.841 57.696 54.840 0.025 0.000 0.748 190 L CB -0.484 41.589 42.059 0.024 0.000 0.891 190 L HN 0.605 nan 8.230 nan 0.000 0.431 191 E N -0.974 119.270 120.200 0.073 0.000 2.158 191 E HA -0.115 4.188 4.350 -0.079 0.000 0.191 191 E C 2.001 178.719 176.600 0.197 0.000 0.982 191 E CA 0.778 57.247 56.400 0.115 0.000 0.823 191 E CB -0.035 29.725 29.700 0.100 0.000 0.766 191 E HN 0.597 nan 8.360 nan 0.000 0.468 192 L N -0.003 121.318 121.223 0.163 0.000 2.567 192 L HA 0.233 4.525 4.340 -0.079 0.000 0.225 192 L C 2.310 179.336 176.870 0.260 0.000 1.119 192 L CA 0.237 55.225 54.840 0.248 0.000 0.871 192 L CB 0.002 42.127 42.059 0.110 0.000 1.036 192 L HN 0.131 nan 8.230 nan 0.000 0.459 193 A N 1.548 124.451 122.820 0.138 0.000 1.917 193 A HA -0.142 4.131 4.320 -0.079 0.000 0.219 193 A C -0.035 177.579 177.584 0.050 0.000 1.182 193 A CA 1.690 53.767 52.037 0.067 0.000 0.633 193 A CB -1.697 17.308 19.000 0.008 0.000 0.819 193 A HN 0.283 nan 8.150 nan 0.000 0.448 194 P HA -0.125 nan 4.420 nan 0.000 0.221 194 P C 0.309 177.469 177.300 -0.232 0.000 1.145 194 P CA 0.983 63.991 63.100 -0.154 0.000 0.795 194 P CB -0.173 31.353 31.700 -0.289 0.000 0.775 195 Y N -1.904 118.406 120.300 0.016 0.000 2.466 195 Y HA 0.357 4.859 4.550 -0.081 0.000 0.272 195 Y C 1.904 177.822 175.900 0.029 0.000 1.169 195 Y CA 0.391 58.504 58.100 0.021 0.000 1.285 195 Y CB -0.541 37.936 38.460 0.027 0.000 1.078 195 Y HN -0.033 nan 8.280 nan 0.000 0.523 196 G N 1.034 109.918 108.800 0.140 0.000 2.148 196 G HA2 -0.313 3.600 3.960 -0.079 0.000 0.254 196 G HA3 -0.313 3.600 3.960 -0.079 0.000 0.254 196 G C 0.005 174.978 174.900 0.121 0.000 0.981 196 G CA 0.099 45.259 45.100 0.100 0.000 0.670 196 G HN 0.354 nan 8.290 nan 0.000 0.528 197 I N 1.327 121.994 120.570 0.161 0.000 2.301 197 I HA 0.339 4.461 4.170 -0.079 0.000 0.292 197 I C 1.038 177.207 176.117 0.086 0.000 1.046 197 I CA -0.627 60.770 61.300 0.162 0.000 1.282 197 I CB 0.688 38.825 38.000 0.227 0.000 1.409 197 I HN 0.037 nan 8.210 nan 0.000 0.484 198 R N 4.916 125.442 120.500 0.043 0.000 2.459 198 R HA 0.650 4.943 4.340 -0.079 0.000 0.281 198 R C -0.979 175.301 176.300 -0.034 0.000 1.050 198 R CA -0.646 55.450 56.100 -0.008 0.000 1.055 198 R CB 1.616 31.898 30.300 -0.031 0.000 1.045 198 R HN 0.343 nan 8.270 nan 0.000 0.495 199 V N 3.361 123.250 119.914 -0.042 0.000 2.524 199 V HA 0.365 4.437 4.120 -0.079 0.000 0.297 199 V C -0.565 175.498 176.094 -0.052 0.000 1.035 199 V CA -0.874 61.392 62.300 -0.058 0.000 0.867 199 V CB 1.510 33.308 31.823 -0.041 0.000 1.004 199 V HN 0.805 nan 8.190 nan 0.000 0.426 200 N N 2.096 120.759 118.700 -0.061 0.000 2.697 200 N HA 0.782 5.475 4.740 -0.079 0.000 0.272 200 N C -0.374 175.109 175.510 -0.045 0.000 1.381 200 N CA -0.375 52.648 53.050 -0.044 0.000 0.797 200 N CB 2.851 41.313 38.487 -0.041 0.000 1.523 200 N HN 0.805 nan 8.380 nan 0.000 0.518 201 G N -0.592 108.191 108.800 -0.029 0.000 2.619 201 G HA2 0.604 4.517 3.960 -0.079 0.000 0.296 201 G HA3 0.604 4.517 3.960 -0.079 0.000 0.296 201 G C -1.497 173.393 174.900 -0.017 0.000 1.334 201 G CA -0.319 44.761 45.100 -0.032 0.000 0.934 201 G HN 0.248 nan 8.290 nan 0.000 0.476 202 V N 0.368 120.268 119.914 -0.024 0.000 2.487 202 V HA 0.707 4.779 4.120 -0.079 0.000 0.298 202 V C 0.080 176.156 176.094 -0.030 0.000 1.028 202 V CA -0.696 61.594 62.300 -0.016 0.000 0.860 202 V CB 1.594 33.411 31.823 -0.011 0.000 0.991 202 V HN 1.190 nan 8.190 nan 0.000 0.427 203 A N 7.227 130.029 122.820 -0.030 0.000 2.508 203 A HA 0.819 5.091 4.320 -0.079 0.000 0.336 203 A C -2.758 174.802 177.584 -0.041 0.000 1.360 203 A CA -1.629 50.383 52.037 -0.042 0.000 0.841 203 A CB 0.520 19.494 19.000 -0.044 0.000 1.136 203 A HN 0.589 nan 8.150 nan 0.000 0.489 204 P HA 0.260 nan 4.420 nan 0.000 0.272 204 P C 1.010 178.271 177.300 -0.065 0.000 1.230 204 P CA 0.246 63.310 63.100 -0.060 0.000 0.788 204 P CB 1.248 32.900 31.700 -0.080 0.000 0.949 205 G N 0.914 109.679 108.800 -0.058 0.000 2.618 205 G HA2 0.257 4.169 3.960 -0.079 0.000 0.222 205 G HA3 0.257 4.169 3.960 -0.079 0.000 0.222 205 G C -0.240 174.591 174.900 -0.115 0.000 1.520 205 G CA 0.187 45.254 45.100 -0.055 0.000 0.930 205 G HN 0.535 nan 8.290 nan 0.000 0.547 206 V N -1.271 118.588 119.914 -0.092 0.000 2.417 206 V HA 0.766 4.839 4.120 -0.079 0.000 0.291 206 V C -0.019 176.013 176.094 -0.102 0.000 1.024 206 V CA -0.174 62.036 62.300 -0.149 0.000 0.861 206 V CB 1.061 32.805 31.823 -0.131 0.000 0.985 206 V HN 0.452 nan 8.190 nan 0.000 0.436 207 S N 4.203 119.825 115.700 -0.130 0.000 3.831 207 S HA 0.603 5.026 4.470 -0.079 0.000 0.222 207 S C 0.116 174.659 174.600 -0.096 0.000 1.036 207 S CA -0.864 57.281 58.200 -0.092 0.000 1.519 207 S CB 0.514 63.662 63.200 -0.087 0.000 1.039 207 S HN 0.818 nan 8.310 nan 0.000 0.690 208 L N 2.819 123.992 121.223 -0.083 0.000 2.700 208 L HA 0.087 4.380 4.340 -0.079 0.000 0.272 208 L C -0.458 176.351 176.870 -0.102 0.000 1.176 208 L CA -0.049 54.748 54.840 -0.072 0.000 0.961 208 L CB -0.586 41.441 42.059 -0.054 0.000 1.249 208 L HN 0.441 nan 8.230 nan 0.000 0.487 209 L N 6.008 127.179 121.223 -0.085 0.000 2.452 209 L HA 0.254 4.546 4.340 -0.079 0.000 0.267 209 L C -1.742 175.090 176.870 -0.063 0.000 1.188 209 L CA -1.689 53.088 54.840 -0.105 0.000 0.821 209 L CB 0.043 42.062 42.059 -0.067 0.000 1.102 209 L HN 0.388 nan 8.230 nan 0.000 0.470 210 P HA -0.079 nan 4.420 nan 0.000 0.265 210 P C 0.770 178.085 177.300 0.025 0.000 1.187 210 P CA -0.167 62.942 63.100 0.015 0.000 0.766 210 P CB 0.540 32.290 31.700 0.085 0.000 0.820 211 V N 1.253 121.184 119.914 0.029 0.000 2.490 211 V HA -0.212 3.861 4.120 -0.079 0.000 0.250 211 V C 1.789 177.903 176.094 0.033 0.000 1.061 211 V CA 1.971 64.286 62.300 0.026 0.000 1.064 211 V CB -1.854 29.982 31.823 0.022 0.000 0.670 211 V HN 0.514 nan 8.190 nan 0.000 0.461 212 A N -0.203 122.645 122.820 0.045 0.000 2.119 212 A HA 0.226 4.499 4.320 -0.079 0.000 0.217 212 A C 1.520 179.135 177.584 0.052 0.000 1.153 212 A CA 0.893 52.958 52.037 0.046 0.000 0.692 212 A CB -0.429 18.602 19.000 0.052 0.000 0.799 212 A HN 0.658 nan 8.150 nan 0.000 0.458 213 M N 1.114 120.749 119.600 0.059 0.000 2.219 213 M HA 0.358 4.790 4.480 -0.079 0.000 0.353 213 M C 0.651 176.987 176.300 0.060 0.000 1.304 213 M CA -0.058 55.284 55.300 0.070 0.000 1.115 213 M CB 0.496 33.139 32.600 0.072 0.000 1.664 213 M HN 0.282 nan 8.290 nan 0.000 0.459 214 G N 2.838 111.678 108.800 0.065 0.000 2.527 214 G HA2 0.061 3.974 3.960 -0.079 0.000 0.248 214 G HA3 0.061 3.974 3.960 -0.079 0.000 0.248 214 G C 0.312 175.247 174.900 0.060 0.000 1.231 214 G CA -0.424 44.709 45.100 0.054 0.000 0.838 214 G HN 0.942 nan 8.290 nan 0.000 0.570 215 E N 0.224 120.452 120.200 0.046 0.000 2.160 215 E HA -0.157 4.146 4.350 -0.079 0.000 0.195 215 E C 2.134 178.764 176.600 0.051 0.000 0.991 215 E CA 1.507 57.934 56.400 0.045 0.000 0.810 215 E CB 0.047 29.767 29.700 0.032 0.000 0.742 215 E HN 0.645 nan 8.360 nan 0.000 0.466 216 E N 0.522 120.750 120.200 0.047 0.000 2.051 216 E HA -0.199 4.104 4.350 -0.079 0.000 0.192 216 E C 1.902 178.538 176.600 0.059 0.000 0.991 216 E CA 1.611 58.036 56.400 0.042 0.000 0.799 216 E CB -0.180 29.539 29.700 0.032 0.000 0.748 216 E HN 0.393 nan 8.360 nan 0.000 0.449 217 E N 0.010 120.262 120.200 0.088 0.000 2.106 217 E HA -0.205 4.098 4.350 -0.079 0.000 0.192 217 E C 1.856 178.596 176.600 0.233 0.000 0.984 217 E CA 1.002 57.489 56.400 0.145 0.000 0.806 217 E CB 0.052 29.855 29.700 0.172 0.000 0.750 217 E HN 0.134 nan 8.360 nan 0.000 0.458 218 K N 0.429 120.937 120.400 0.179 0.000 2.032 218 K HA -0.174 4.099 4.320 -0.079 0.000 0.209 218 K C 1.836 178.535 176.600 0.164 0.000 1.048 218 K CA 1.619 58.012 56.287 0.177 0.000 0.927 218 K CB -0.086 32.472 32.500 0.096 0.000 0.712 218 K HN 0.119 nan 8.250 nan 0.000 0.441 219 D N 0.695 121.154 120.400 0.099 0.000 2.178 219 D HA -0.116 4.477 4.640 -0.079 0.000 0.201 219 D C 1.699 178.024 176.300 0.042 0.000 0.980 219 D CA 1.090 55.127 54.000 0.062 0.000 0.842 219 D CB 0.024 40.845 40.800 0.035 0.000 0.948 219 D HN 0.172 nan 8.370 nan 0.000 0.472 220 K N -0.438 119.976 120.400 0.022 0.000 2.032 220 K HA -0.170 4.103 4.320 -0.079 0.000 0.209 220 K C 2.236 178.747 176.600 -0.149 0.000 1.048 220 K CA 1.132 57.362 56.287 -0.094 0.000 0.927 220 K CB -0.257 32.143 32.500 -0.168 0.000 0.712 220 K HN 0.251 nan 8.250 nan 0.000 0.441 221 W N 1.211 122.506 121.300 -0.008 0.000 2.381 221 W HA -0.069 4.544 4.660 -0.079 0.000 0.301 221 W C 2.428 178.936 176.519 -0.019 0.000 1.205 221 W CA 0.807 58.142 57.345 -0.015 0.000 1.285 221 W CB -0.186 29.263 29.460 -0.018 0.000 1.133 221 W HN 0.026 nan 8.180 nan 0.000 0.521 222 R N 0.190 120.810 120.500 0.201 0.000 2.096 222 R HA -0.166 4.127 4.340 -0.079 0.000 0.240 222 R C 2.092 178.425 176.300 0.054 0.000 1.139 222 R CA 1.704 57.868 56.100 0.107 0.000 0.952 222 R CB -0.556 29.788 30.300 0.073 0.000 0.854 222 R HN 0.169 nan 8.270 nan 0.000 0.436 223 R N 0.675 121.188 120.500 0.021 0.000 2.241 223 R HA -0.107 4.186 4.340 -0.079 0.000 0.224 223 R C 1.780 178.062 176.300 -0.030 0.000 1.101 223 R CA 1.087 57.179 56.100 -0.014 0.000 0.995 223 R CB -0.025 30.254 30.300 -0.034 0.000 0.870 223 R HN 0.250 nan 8.270 nan 0.000 0.463 224 K N 0.161 120.544 120.400 -0.028 0.000 2.366 224 K HA 0.039 4.312 4.320 -0.079 0.000 0.198 224 K C 0.300 176.898 176.600 -0.003 0.000 1.044 224 K CA 0.386 56.650 56.287 -0.040 0.000 0.973 224 K CB 0.415 32.882 32.500 -0.054 0.000 0.767 224 K HN -0.072 nan 8.250 nan 0.000 0.475 225 V N 3.410 123.339 119.914 0.024 0.000 2.405 225 V HA 0.040 4.113 4.120 -0.079 0.000 0.264 225 V C -1.716 174.380 176.094 0.002 0.000 1.048 225 V CA -1.203 61.111 62.300 0.024 0.000 0.966 225 V CB 0.983 32.829 31.823 0.038 0.000 1.015 225 V HN 0.024 nan 8.190 nan 0.000 0.477 226 P HA -0.102 nan 4.420 nan 0.000 0.215 226 P C 0.637 177.931 177.300 -0.009 0.000 1.153 226 P CA 0.586 63.678 63.100 -0.015 0.000 0.853 226 P CB 0.204 31.893 31.700 -0.018 0.000 0.788 227 L N -0.168 121.052 121.223 -0.006 0.000 2.395 227 L HA 0.431 4.723 4.340 -0.079 0.000 0.268 227 L C 1.095 177.963 176.870 -0.003 0.000 1.223 227 L CA 0.465 55.301 54.840 -0.006 0.000 1.093 227 L CB -1.262 40.792 42.059 -0.008 0.000 1.349 227 L HN 0.295 nan 8.230 nan 0.000 0.427 228 G N 2.663 111.461 108.800 -0.003 0.000 2.175 228 G HA2 -0.323 3.589 3.960 -0.079 0.000 0.244 228 G HA3 -0.323 3.589 3.960 -0.079 0.000 0.244 228 G C 0.666 175.568 174.900 0.002 0.000 0.982 228 G CA -0.023 45.076 45.100 -0.001 0.000 0.641 228 G HN 0.561 nan 8.290 nan 0.000 0.527 229 R N -1.551 118.951 120.500 0.004 0.000 3.333 229 R HA -0.158 4.134 4.340 -0.079 0.000 0.256 229 R C 0.418 176.728 176.300 0.017 0.000 1.010 229 R CA 1.774 57.879 56.100 0.009 0.000 0.680 229 R CB -1.199 29.102 30.300 0.002 0.000 1.102 229 R HN 0.978 nan 8.270 nan 0.000 0.440 230 R N 0.130 120.642 120.500 0.020 0.000 2.680 230 R HA 0.281 4.573 4.340 -0.079 0.000 0.269 230 R C -0.937 175.377 176.300 0.023 0.000 1.026 230 R CA -0.808 55.305 56.100 0.022 0.000 0.889 230 R CB 0.914 31.220 30.300 0.011 0.000 1.241 230 R HN 0.191 nan 8.270 nan 0.000 0.463 231 E N 2.749 122.961 120.200 0.021 0.000 2.371 231 E HA 0.441 4.744 4.350 -0.079 0.000 0.257 231 E C -0.764 175.831 176.600 -0.007 0.000 1.134 231 E CA -0.459 55.945 56.400 0.006 0.000 0.919 231 E CB 1.036 30.732 29.700 -0.007 0.000 1.025 231 E HN 0.605 nan 8.360 nan 0.000 0.438 232 A N 1.894 124.702 122.820 -0.019 0.000 2.425 232 A HA 0.285 4.558 4.320 -0.079 0.000 0.249 232 A C 0.482 178.052 177.584 -0.024 0.000 1.084 232 A CA 0.017 52.041 52.037 -0.022 0.000 0.781 232 A CB -0.054 18.929 19.000 -0.028 0.000 1.019 232 A HN 0.728 nan 8.150 nan 0.000 0.490 233 S N 1.458 117.147 115.700 -0.018 0.000 2.593 233 S HA 0.414 4.837 4.470 -0.079 0.000 0.269 233 S C 1.294 175.881 174.600 -0.021 0.000 1.334 233 S CA -0.152 58.038 58.200 -0.017 0.000 1.015 233 S CB 1.100 64.293 63.200 -0.012 0.000 0.912 233 S HN 1.609 nan 8.310 nan 0.000 0.541 234 A N 0.846 123.654 122.820 -0.021 0.000 1.978 234 A HA -0.148 4.125 4.320 -0.079 0.000 0.220 234 A C 2.128 179.703 177.584 -0.015 0.000 1.170 234 A CA 1.805 53.830 52.037 -0.021 0.000 0.636 234 A CB -1.140 17.849 19.000 -0.018 0.000 0.810 234 A HN 1.035 nan 8.150 nan 0.000 0.448 235 E N -0.312 119.882 120.200 -0.010 0.000 2.077 235 E HA -0.269 4.034 4.350 -0.079 0.000 0.193 235 E C 2.107 178.704 176.600 -0.005 0.000 0.989 235 E CA 1.422 57.819 56.400 -0.004 0.000 0.800 235 E CB -0.212 29.487 29.700 -0.001 0.000 0.746 235 E HN 0.759 nan 8.360 nan 0.000 0.452 236 Q N -0.065 119.729 119.800 -0.010 0.000 2.096 236 Q HA -0.183 4.110 4.340 -0.079 0.000 0.204 236 Q C 2.232 178.225 176.000 -0.012 0.000 0.982 236 Q CA 1.451 57.247 55.803 -0.012 0.000 0.850 236 Q CB -0.043 28.686 28.738 -0.015 0.000 0.901 236 Q HN 0.404 nan 8.270 nan 0.000 0.422 237 I N 0.548 121.109 120.570 -0.016 0.000 2.179 237 I HA -0.232 3.890 4.170 -0.079 0.000 0.242 237 I C 2.340 178.452 176.117 -0.009 0.000 1.088 237 I CA 1.404 62.693 61.300 -0.018 0.000 1.357 237 I CB -1.632 36.351 38.000 -0.028 0.000 1.051 237 I HN 0.136 nan 8.210 nan 0.000 0.409 238 A N 0.492 123.307 122.820 -0.008 0.000 1.933 238 A HA -0.221 4.051 4.320 -0.079 0.000 0.218 238 A C 2.005 179.595 177.584 0.009 0.000 1.175 238 A CA 1.828 53.862 52.037 -0.005 0.000 0.628 238 A CB -0.623 18.375 19.000 -0.005 0.000 0.814 238 A HN 0.354 nan 8.150 nan 0.000 0.444 239 D N 0.134 120.542 120.400 0.015 0.000 2.133 239 D HA -0.131 4.462 4.640 -0.079 0.000 0.195 239 D C 2.204 178.542 176.300 0.063 0.000 0.997 239 D CA 1.666 55.684 54.000 0.031 0.000 0.840 239 D CB -0.345 40.463 40.800 0.013 0.000 0.947 239 D HN 0.445 nan 8.370 nan 0.000 0.452 240 A N 0.348 123.198 122.820 0.051 0.000 1.929 240 A HA -0.086 4.187 4.320 -0.079 0.000 0.216 240 A C 2.544 180.200 177.584 0.119 0.000 1.176 240 A CA 0.912 53.004 52.037 0.093 0.000 0.628 240 A CB -0.551 18.477 19.000 0.047 0.000 0.816 240 A HN 0.140 nan 8.150 nan 0.000 0.444 241 V N 0.777 120.719 119.914 0.047 0.000 2.295 241 V HA -0.286 3.786 4.120 -0.079 0.000 0.246 241 V C 2.540 178.633 176.094 -0.001 0.000 1.049 241 V CA 2.166 64.469 62.300 0.005 0.000 1.024 241 V CB -0.923 30.881 31.823 -0.033 0.000 0.648 241 V HN 0.794 nan 8.190 nan 0.000 0.447 242 I N -1.480 119.103 120.570 0.021 0.000 2.394 242 I HA -0.166 3.957 4.170 -0.079 0.000 0.251 242 I C 2.241 178.398 176.117 0.066 0.000 1.136 242 I CA 1.599 62.909 61.300 0.017 0.000 1.425 242 I CB -0.811 37.204 38.000 0.026 0.000 1.079 242 I HN 0.211 nan 8.210 nan 0.000 0.425 243 F N 1.882 121.826 119.950 -0.010 0.000 2.069 243 F HA -0.167 4.356 4.527 -0.007 0.000 0.298 243 F C 1.998 177.799 175.800 0.002 0.000 1.113 243 F CA 1.959 59.960 58.000 0.001 0.000 1.214 243 F CB -0.567 38.433 39.000 -0.001 0.000 0.978 243 F HN 0.049 nan 8.300 nan 0.000 0.474 244 L N 0.181 121.282 121.223 -0.204 0.000 2.083 244 L HA -0.177 4.116 4.340 -0.079 0.000 0.209 244 L C 2.515 179.246 176.870 -0.232 0.000 1.083 244 L CA 1.327 55.992 54.840 -0.291 0.000 0.752 244 L CB -0.839 41.169 42.059 -0.085 0.000 0.899 244 L HN 0.322 nan 8.230 nan 0.000 0.433 245 V N -3.535 116.290 119.914 -0.149 0.000 2.871 245 V HA 0.006 4.079 4.120 -0.079 0.000 0.256 245 V C 1.521 177.583 176.094 -0.054 0.000 1.082 245 V CA 0.486 62.728 62.300 -0.097 0.000 1.105 245 V CB -0.715 31.037 31.823 -0.118 0.000 0.713 245 V HN 0.424 nan 8.190 nan 0.000 0.473 246 S N 0.817 116.459 115.700 -0.097 0.000 2.608 246 S HA 0.475 4.897 4.470 -0.079 0.000 0.261 246 S C 1.466 176.016 174.600 -0.084 0.000 1.314 246 S CA 0.172 58.342 58.200 -0.049 0.000 0.992 246 S CB 0.902 64.086 63.200 -0.027 0.000 0.935 246 S HN 0.683 nan 8.310 nan 0.000 0.564 247 G N 0.344 109.127 108.800 -0.029 0.000 2.535 247 G HA2 -0.071 3.841 3.960 -0.079 0.000 0.218 247 G HA3 -0.071 3.841 3.960 -0.079 0.000 0.218 247 G C 1.139 176.020 174.900 -0.032 0.000 1.122 247 G CA 0.490 45.577 45.100 -0.022 0.000 0.769 247 G HN 0.706 nan 8.290 nan 0.000 0.549 248 S N 0.046 115.716 115.700 -0.050 0.000 2.607 248 S HA 0.289 4.712 4.470 -0.079 0.000 0.224 248 S C 1.727 176.243 174.600 -0.140 0.000 0.969 248 S CA 0.563 58.761 58.200 -0.004 0.000 0.927 248 S CB 0.205 63.502 63.200 0.162 0.000 0.772 248 S HN 0.544 nan 8.310 nan 0.000 0.533 249 A N 1.018 123.653 122.820 -0.308 0.000 2.610 249 A HA 0.218 4.490 4.320 -0.079 0.000 0.291 249 A C 1.459 178.963 177.584 -0.133 0.000 1.116 249 A CA -0.469 51.344 52.037 -0.372 0.000 0.963 249 A CB -0.065 18.482 19.000 -0.755 0.000 1.220 249 A HN 0.506 nan 8.150 nan 0.000 0.530 250 Q N -1.640 118.137 119.800 -0.038 0.000 2.364 250 Q HA -0.133 4.160 4.340 -0.079 0.000 0.207 250 Q C 1.117 177.173 176.000 0.094 0.000 0.970 250 Q CA 1.467 57.283 55.803 0.021 0.000 0.888 250 Q CB -0.477 28.285 28.738 0.039 0.000 0.951 250 Q HN 0.628 nan 8.270 nan 0.000 0.469 251 Y N 0.837 121.121 120.300 -0.026 0.000 2.458 251 Y HA 0.378 4.876 4.550 -0.086 0.000 0.256 251 Y C 0.016 175.913 175.900 -0.005 0.000 1.159 251 Y CA -0.851 57.245 58.100 -0.006 0.000 1.261 251 Y CB 0.810 39.274 38.460 0.007 0.000 1.119 251 Y HN -0.040 nan 8.280 nan 0.000 0.524 252 I N 1.061 121.639 120.570 0.013 0.000 2.312 252 I HA 0.226 4.349 4.170 -0.079 0.000 0.291 252 I C 0.100 176.175 176.117 -0.069 0.000 1.031 252 I CA 0.001 61.289 61.300 -0.020 0.000 1.293 252 I CB 1.027 39.028 38.000 0.001 0.000 1.403 252 I HN -0.071 nan 8.210 nan 0.000 0.484 253 T N 3.634 118.137 114.554 -0.085 0.000 2.923 253 T HA 0.549 4.851 4.350 -0.079 0.000 0.311 253 T C 0.424 175.093 174.700 -0.051 0.000 1.183 253 T CA 0.299 62.357 62.100 -0.070 0.000 1.020 253 T CB 1.511 70.332 68.868 -0.080 0.000 1.165 253 T HN 0.926 nan 8.240 nan 0.000 0.482 254 G N 2.370 111.149 108.800 -0.034 0.000 2.143 254 G HA2 -0.203 3.709 3.960 -0.079 0.000 0.248 254 G HA3 -0.203 3.709 3.960 -0.079 0.000 0.248 254 G C 0.090 174.983 174.900 -0.012 0.000 0.991 254 G CA 0.404 45.491 45.100 -0.022 0.000 0.689 254 G HN 0.967 nan 8.290 nan 0.000 0.522 255 S N -0.373 115.323 115.700 -0.006 0.000 2.525 255 S HA 0.760 5.183 4.470 -0.079 0.000 0.290 255 S C 0.110 174.715 174.600 0.008 0.000 1.152 255 S CA -0.461 57.745 58.200 0.011 0.000 1.072 255 S CB 1.794 65.015 63.200 0.035 0.000 1.027 255 S HN 0.380 nan 8.310 nan 0.000 0.500 256 I N 2.893 123.467 120.570 0.007 0.000 2.410 256 I HA 0.389 4.512 4.170 -0.079 0.000 0.286 256 I C -0.821 175.302 176.117 0.010 0.000 1.009 256 I CA -0.391 60.908 61.300 -0.000 0.000 1.111 256 I CB 1.221 39.209 38.000 -0.020 0.000 1.262 256 I HN 0.459 nan 8.210 nan 0.000 0.443 257 I N 6.739 127.321 120.570 0.020 0.000 2.297 257 I HA 0.226 4.349 4.170 -0.079 0.000 0.291 257 I C 0.337 176.455 176.117 0.001 0.000 1.033 257 I CA -0.629 60.684 61.300 0.023 0.000 1.253 257 I CB 0.567 38.599 38.000 0.054 0.000 1.396 257 I HN 0.439 nan 8.210 nan 0.000 0.476 258 K N 5.137 125.533 120.400 -0.007 0.000 2.412 258 K HA 0.257 4.530 4.320 -0.079 0.000 0.281 258 K C -0.540 176.050 176.600 -0.017 0.000 1.027 258 K CA -0.054 56.225 56.287 -0.015 0.000 0.989 258 K CB 1.136 33.629 32.500 -0.012 0.000 0.935 258 K HN 0.367 nan 8.250 nan 0.000 0.475 259 V N 4.315 124.216 119.914 -0.021 0.000 2.384 259 V HA 0.037 4.110 4.120 -0.079 0.000 0.257 259 V C -0.190 175.890 176.094 -0.024 0.000 0.969 259 V CA -0.458 61.828 62.300 -0.023 0.000 0.910 259 V CB 0.461 32.271 31.823 -0.023 0.000 1.150 259 V HN 0.890 nan 8.190 nan 0.000 0.481 260 D N 1.241 121.630 120.400 -0.018 0.000 2.520 260 D HA 0.149 4.741 4.640 -0.079 0.000 0.223 260 D C 1.381 177.679 176.300 -0.003 0.000 1.186 260 D CA 0.461 54.455 54.000 -0.012 0.000 0.821 260 D CB 0.785 41.581 40.800 -0.007 0.000 1.072 260 D HN 0.607 nan 8.370 nan 0.000 0.518 261 G N 0.617 109.413 108.800 -0.007 0.000 2.203 261 G HA2 -0.107 3.805 3.960 -0.079 0.000 0.263 261 G HA3 -0.107 3.805 3.960 -0.079 0.000 0.263 261 G C 1.254 176.153 174.900 -0.002 0.000 1.012 261 G CA 0.810 45.907 45.100 -0.005 0.000 0.749 261 G HN 1.447 nan 8.290 nan 0.000 0.512 262 G N -1.810 106.990 108.800 -0.001 0.000 2.176 262 G HA2 -0.149 3.764 3.960 -0.079 0.000 0.253 262 G HA3 -0.149 3.764 3.960 -0.079 0.000 0.253 262 G C 1.179 176.082 174.900 0.005 0.000 0.979 262 G CA 1.054 46.154 45.100 -0.001 0.000 0.641 262 G HN 1.597 nan 8.290 nan 0.000 0.530 263 L N 2.218 123.451 121.223 0.017 0.000 2.013 263 L HA -0.039 4.254 4.340 -0.079 0.000 0.212 263 L C 2.905 179.798 176.870 0.037 0.000 1.073 263 L CA 3.494 58.356 54.840 0.037 0.000 0.753 263 L CB -0.610 41.490 42.059 0.069 0.000 0.890 263 L HN 0.834 nan 8.230 nan 0.000 0.432 264 S N -1.524 114.196 115.700 0.032 0.000 2.507 264 S HA -0.089 4.334 4.470 -0.079 0.000 0.235 264 S C 1.768 176.385 174.600 0.029 0.000 0.988 264 S CA 1.050 59.271 58.200 0.035 0.000 0.944 264 S CB -0.786 62.429 63.200 0.025 0.000 0.762 264 S HN 0.546 nan 8.310 nan 0.000 0.526 265 L N 1.175 122.408 121.223 0.016 0.000 2.509 265 L HA 0.249 4.542 4.340 -0.079 0.000 0.222 265 L C 0.028 176.899 176.870 0.001 0.000 1.123 265 L CA -0.121 54.727 54.840 0.014 0.000 0.856 265 L CB -0.136 41.928 42.059 0.007 0.000 0.985 265 L HN 0.172 nan 8.230 nan 0.000 0.456 266 V N 0.703 120.602 119.914 -0.025 0.000 2.432 266 V HA 0.068 4.141 4.120 -0.079 0.000 0.271 266 V C 0.193 176.239 176.094 -0.080 0.000 1.046 266 V CA -0.842 61.393 62.300 -0.107 0.000 0.945 266 V CB 0.160 31.913 31.823 -0.117 0.000 0.992 266 V HN 0.360 nan 8.190 nan 0.000 0.471 267 H N 3.487 122.561 119.070 0.006 0.000 2.671 267 H HA 0.671 5.180 4.556 -0.078 0.000 0.372 267 H C 0.509 175.835 175.328 -0.004 0.000 1.227 267 H CA 0.041 56.093 56.048 0.005 0.000 1.426 267 H CB 0.307 30.072 29.762 0.004 0.000 1.480 267 H HN 0.765 nan 8.280 nan 0.000 0.611 268 A N 0.000 122.948 122.820 0.213 0.000 2.254 268 A HA 0.000 4.273 4.320 -0.079 0.000 0.244 268 A CA 0.000 52.112 52.037 0.125 0.000 0.836 268 A CB 0.000 19.053 19.000 0.089 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486