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 2j5v_1_B DATA FIRST_RESID 3 DATA SEQUENCE DSQTLVVKLG TSVLTGGSRR LNRAHIVELV RQCAQLHAAG HRIVIVTSGA DATA SEQUENCE IAAGREHLGY PELPATIASK QLLAAVGQSR LIQLWEQLFS IYGIHVGQML DATA SEQUENCE LTRADMEDRE RFLNARDTLR ALLDNNVVPV INENDAVATA EIKVGDNDNL DATA SEQUENCE SALAAILAGA DKLLLLTDQX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXG GMSTKLQAAD VACRAGIDTI IAAGSKPGVI GDVMEGISVG DATA SEQUENCE TLFHAQATPL ENRKRWIFGA PPAGEITVDE GATAAILERG SSLLPKGIKS DATA SEQUENCE VTGNFSRGEV IRICNLEGRD IAHGVSRYNS DALRRIAGHH SQEIDAILGY DATA SEQUENCE EYGPVAVHRD DMITR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.363 176.300 0.105 0.000 2.045 3 D CA 0.000 54.033 54.000 0.055 0.000 0.868 3 D CB 0.000 40.813 40.800 0.022 0.000 0.688 4 S N 1.047 116.763 115.700 0.026 0.000 2.546 4 S HA 0.154 4.626 4.470 0.004 0.000 0.290 4 S C -0.136 174.567 174.600 0.172 0.000 1.290 4 S CA 0.653 58.873 58.200 0.034 0.000 1.069 4 S CB 0.554 63.726 63.200 -0.047 0.000 0.846 4 S HN 0.197 nan 8.310 nan 0.000 0.495 5 Q N 1.998 122.021 119.800 0.372 0.000 2.451 5 Q HA 0.420 4.762 4.340 0.004 0.000 0.281 5 Q C -1.163 174.911 176.000 0.123 0.000 1.099 5 Q CA -0.861 55.047 55.803 0.175 0.000 0.806 5 Q CB 2.351 31.126 28.738 0.060 0.000 1.419 5 Q HN 0.596 nan 8.270 nan 0.000 0.427 6 T N 1.930 116.517 114.554 0.054 0.000 2.770 6 T HA 0.506 4.858 4.350 0.004 0.000 0.283 6 T C -1.146 173.561 174.700 0.010 0.000 0.988 6 T CA -0.463 61.657 62.100 0.033 0.000 0.957 6 T CB 0.492 69.374 68.868 0.023 0.000 0.930 6 T HN 0.287 nan 8.240 nan 0.000 0.443 7 L N 5.027 126.253 121.223 0.004 0.000 2.356 7 L HA 0.696 5.039 4.340 0.004 0.000 0.277 7 L C -0.990 175.878 176.870 -0.004 0.000 0.996 7 L CA -0.644 54.191 54.840 -0.007 0.000 0.822 7 L CB 1.557 43.603 42.059 -0.021 0.000 1.256 7 L HN 0.407 nan 8.230 nan 0.000 0.413 8 V N 5.891 125.799 119.914 -0.009 0.000 2.383 8 V HA 0.447 4.569 4.120 0.004 0.000 0.275 8 V C -0.236 175.852 176.094 -0.010 0.000 1.036 8 V CA -0.576 61.713 62.300 -0.018 0.000 0.889 8 V CB 1.492 33.300 31.823 -0.026 0.000 0.985 8 V HN 0.546 nan 8.190 nan 0.000 0.459 9 V N 5.401 125.310 119.914 -0.008 0.000 2.370 9 V HA 0.442 4.565 4.120 0.004 0.000 0.283 9 V C 0.178 176.271 176.094 -0.002 0.000 1.023 9 V CA -0.835 61.471 62.300 0.011 0.000 0.857 9 V CB 1.570 33.419 31.823 0.042 0.000 0.985 9 V HN 0.765 nan 8.190 nan 0.000 0.443 10 K N 5.243 125.648 120.400 0.009 0.000 2.213 10 K HA 0.582 4.905 4.320 0.004 0.000 0.270 10 K C -1.686 174.941 176.600 0.046 0.000 1.002 10 K CA -0.571 55.721 56.287 0.009 0.000 0.868 10 K CB 1.372 33.871 32.500 -0.002 0.000 1.093 10 K HN 0.539 nan 8.250 nan 0.000 0.454 11 L N 3.544 124.810 121.223 0.071 0.000 2.342 11 L HA 0.419 4.761 4.340 0.004 0.000 0.276 11 L C 0.692 177.628 176.870 0.109 0.000 0.997 11 L CA -0.527 54.386 54.840 0.121 0.000 0.838 11 L CB 1.705 43.900 42.059 0.226 0.000 1.224 11 L HN 0.737 nan 8.230 nan 0.000 0.416 12 G N 0.856 109.704 108.800 0.081 0.000 2.557 12 G HA2 0.383 4.346 3.960 0.004 0.000 0.292 12 G HA3 0.383 4.346 3.960 0.004 0.000 0.292 12 G C 0.650 175.594 174.900 0.074 0.000 1.237 12 G CA -0.157 44.984 45.100 0.068 0.000 0.978 12 G HN 0.552 nan 8.290 nan 0.000 0.498 13 T N 0.398 114.989 114.554 0.060 0.000 2.746 13 T HA -0.183 4.169 4.350 0.004 0.000 0.267 13 T C 2.824 177.548 174.700 0.041 0.000 1.039 13 T CA 2.149 64.282 62.100 0.055 0.000 1.142 13 T CB -0.345 68.552 68.868 0.048 0.000 0.866 13 T HN 0.620 nan 8.240 nan 0.000 0.444 14 S N 1.060 116.782 115.700 0.036 0.000 2.453 14 S HA -0.013 4.459 4.470 0.004 0.000 0.231 14 S C 2.113 176.731 174.600 0.031 0.000 1.005 14 S CA 0.395 58.610 58.200 0.026 0.000 0.949 14 S CB -0.706 62.508 63.200 0.024 0.000 0.774 14 S HN 0.288 nan 8.310 nan 0.000 0.510 15 V N 2.060 122.003 119.914 0.049 0.000 2.358 15 V HA -0.048 4.075 4.120 0.004 0.000 0.246 15 V C 2.442 178.571 176.094 0.059 0.000 1.047 15 V CA 1.577 63.917 62.300 0.067 0.000 1.035 15 V CB -0.705 31.167 31.823 0.082 0.000 0.658 15 V HN 0.481 nan 8.190 nan 0.000 0.452 16 L N 0.456 121.711 121.223 0.053 0.000 2.217 16 L HA -0.088 4.254 4.340 0.004 0.000 0.211 16 L C 2.424 179.268 176.870 -0.043 0.000 1.107 16 L CA 1.844 56.699 54.840 0.025 0.000 0.783 16 L CB -0.716 41.380 42.059 0.062 0.000 0.919 16 L HN 0.574 nan 8.230 nan 0.000 0.442 17 T N -4.591 109.937 114.554 -0.043 0.000 3.040 17 T HA 0.206 4.558 4.350 0.004 0.000 0.250 17 T C 1.461 176.067 174.700 -0.155 0.000 1.058 17 T CA 0.385 62.437 62.100 -0.081 0.000 0.988 17 T CB 0.527 69.377 68.868 -0.030 0.000 0.993 17 T HN 0.370 nan 8.240 nan 0.000 0.519 18 G N 1.244 109.955 108.800 -0.149 0.000 2.233 18 G HA2 0.068 4.030 3.960 0.004 0.000 0.270 18 G HA3 0.068 4.030 3.960 0.004 0.000 0.270 18 G C 1.109 175.971 174.900 -0.064 0.000 1.011 18 G CA 0.455 45.465 45.100 -0.150 0.000 0.762 18 G HN 1.807 nan 8.290 nan 0.000 0.511 19 G N -2.022 106.756 108.800 -0.036 0.000 2.157 19 G HA2 0.090 4.053 3.960 0.004 0.000 0.248 19 G HA3 0.090 4.053 3.960 0.004 0.000 0.248 19 G C 0.811 175.697 174.900 -0.023 0.000 0.979 19 G CA 1.476 46.567 45.100 -0.015 0.000 0.650 19 G HN 2.428 nan 8.290 nan 0.000 0.529 20 S N -0.818 114.857 115.700 -0.040 0.000 2.745 20 S HA 0.694 5.166 4.470 0.004 0.000 0.292 20 S C 1.317 175.909 174.600 -0.015 0.000 1.127 20 S CA 0.155 58.334 58.200 -0.035 0.000 1.007 20 S CB 1.254 64.424 63.200 -0.050 0.000 1.165 20 S HN 0.900 nan 8.310 nan 0.000 0.544 21 R N -0.182 120.313 120.500 -0.007 0.000 2.334 21 R HA 0.302 4.644 4.340 0.004 0.000 0.220 21 R C -0.149 176.214 176.300 0.106 0.000 0.917 21 R CA -0.260 55.863 56.100 0.040 0.000 1.073 21 R CB -0.137 30.156 30.300 -0.012 0.000 1.056 21 R HN 0.470 nan 8.270 nan 0.000 0.506 22 R N 0.956 121.488 120.500 0.054 0.000 2.621 22 R HA 0.378 4.721 4.340 0.004 0.000 0.292 22 R C -0.549 175.746 176.300 -0.009 0.000 0.969 22 R CA -0.933 55.200 56.100 0.055 0.000 0.887 22 R CB 2.212 32.546 30.300 0.057 0.000 1.180 22 R HN 0.004 nan 8.270 nan 0.000 0.450 23 L N 2.416 123.630 121.223 -0.015 0.000 2.578 23 L HA -0.053 4.290 4.340 0.004 0.000 0.279 23 L C 0.506 177.323 176.870 -0.090 0.000 1.227 23 L CA 0.423 55.228 54.840 -0.058 0.000 0.900 23 L CB -0.063 41.956 42.059 -0.066 0.000 1.144 23 L HN 0.508 nan 8.230 nan 0.000 0.496 24 N N 3.895 122.513 118.700 -0.136 0.000 2.546 24 N HA 0.144 4.886 4.740 0.004 0.000 0.238 24 N C 0.890 176.338 175.510 -0.103 0.000 0.984 24 N CA -0.449 52.502 53.050 -0.164 0.000 0.935 24 N CB 0.891 39.142 38.487 -0.394 0.000 1.122 24 N HN 0.520 nan 8.380 nan 0.000 0.510 25 R N 2.220 122.671 120.500 -0.082 0.000 2.148 25 R HA -0.038 4.304 4.340 0.004 0.000 0.227 25 R C 1.696 177.975 176.300 -0.036 0.000 1.103 25 R CA 1.027 57.072 56.100 -0.092 0.000 0.983 25 R CB -0.278 29.965 30.300 -0.095 0.000 0.874 25 R HN 0.450 nan 8.270 nan 0.000 0.451 26 A N 1.837 124.679 122.820 0.036 0.000 1.883 26 A HA -0.206 4.117 4.320 0.004 0.000 0.217 26 A C 1.719 179.371 177.584 0.114 0.000 1.186 26 A CA 1.614 53.701 52.037 0.084 0.000 0.624 26 A CB -0.652 18.431 19.000 0.138 0.000 0.822 26 A HN 0.306 nan 8.150 nan 0.000 0.444 27 H N -0.285 118.750 119.070 -0.059 0.000 2.357 27 H HA 0.022 4.581 4.556 0.004 0.000 0.301 27 H C 1.925 177.207 175.328 -0.076 0.000 1.082 27 H CA 1.537 57.554 56.048 -0.052 0.000 1.342 27 H CB -0.406 29.334 29.762 -0.037 0.000 1.389 27 H HN 0.490 nan 8.280 nan 0.000 0.511 28 I N -0.736 119.837 120.570 0.006 0.000 2.252 28 I HA -0.199 3.973 4.170 0.004 0.000 0.245 28 I C 2.438 178.455 176.117 -0.166 0.000 1.102 28 I CA 0.735 61.952 61.300 -0.139 0.000 1.385 28 I CB -0.244 37.551 38.000 -0.342 0.000 1.064 28 I HN 0.094 nan 8.210 nan 0.000 0.414 29 V N 1.041 120.877 119.914 -0.130 0.000 2.490 29 V HA -0.289 3.833 4.120 0.004 0.000 0.250 29 V C 2.543 178.597 176.094 -0.067 0.000 1.061 29 V CA 2.336 64.580 62.300 -0.093 0.000 1.064 29 V CB -0.299 31.504 31.823 -0.035 0.000 0.670 29 V HN 0.480 nan 8.190 nan 0.000 0.461 30 E N 0.107 120.274 120.200 -0.055 0.000 2.153 30 E HA -0.175 4.178 4.350 0.004 0.000 0.194 30 E C 1.899 178.454 176.600 -0.076 0.000 0.988 30 E CA 1.701 58.066 56.400 -0.059 0.000 0.811 30 E CB -0.428 29.233 29.700 -0.064 0.000 0.746 30 E HN 0.657 nan 8.360 nan 0.000 0.466 31 L N -0.708 120.479 121.223 -0.061 0.000 2.179 31 L HA -0.054 4.289 4.340 0.004 0.000 0.208 31 L C 2.376 179.199 176.870 -0.077 0.000 1.096 31 L CA 0.476 55.298 54.840 -0.029 0.000 0.779 31 L CB -0.284 41.803 42.059 0.047 0.000 0.922 31 L HN 0.039 nan 8.230 nan 0.000 0.443 32 V N -0.018 119.784 119.914 -0.186 0.000 2.295 32 V HA -0.292 3.831 4.120 0.004 0.000 0.246 32 V C 2.708 178.489 176.094 -0.522 0.000 1.049 32 V CA 1.762 63.793 62.300 -0.448 0.000 1.024 32 V CB -0.655 30.787 31.823 -0.634 0.000 0.648 32 V HN 0.447 nan 8.190 nan 0.000 0.447 33 R N -0.207 119.990 120.500 -0.506 0.000 2.096 33 R HA -0.248 4.094 4.340 0.004 0.000 0.240 33 R C 2.419 178.492 176.300 -0.378 0.000 1.139 33 R CA 2.228 57.917 56.100 -0.685 0.000 0.952 33 R CB -0.247 29.883 30.300 -0.284 0.000 0.854 33 R HN 0.623 nan 8.270 nan 0.000 0.436 34 Q N -0.605 119.079 119.800 -0.193 0.000 2.084 34 Q HA -0.190 4.153 4.340 0.004 0.000 0.202 34 Q C 2.432 178.407 176.000 -0.041 0.000 0.978 34 Q CA 1.797 57.547 55.803 -0.088 0.000 0.844 34 Q CB -0.125 28.586 28.738 -0.045 0.000 0.898 34 Q HN 0.471 nan 8.270 nan 0.000 0.426 35 C N 0.372 119.664 119.300 -0.013 0.000 2.429 35 C HA -0.121 4.341 4.460 0.004 0.000 0.277 35 C C 2.893 177.971 174.990 0.147 0.000 1.262 35 C CA 0.670 59.757 59.018 0.115 0.000 1.733 35 C CB -1.265 26.641 27.740 0.277 0.000 2.010 35 C HN 0.623 nan 8.230 nan 0.000 0.483 36 A N -0.097 122.736 122.820 0.022 0.000 1.908 36 A HA -0.297 4.025 4.320 0.004 0.000 0.218 36 A C 2.144 179.772 177.584 0.074 0.000 1.181 36 A CA 2.064 54.114 52.037 0.022 0.000 0.627 36 A CB -0.788 18.017 19.000 -0.325 0.000 0.818 36 A HN 0.729 nan 8.150 nan 0.000 0.445 37 Q N -0.511 119.288 119.800 -0.001 0.000 2.096 37 Q HA -0.144 4.198 4.340 0.004 0.000 0.204 37 Q C 1.996 178.061 176.000 0.107 0.000 0.982 37 Q CA 1.687 57.515 55.803 0.042 0.000 0.850 37 Q CB -0.237 28.504 28.738 0.005 0.000 0.901 37 Q HN 0.721 nan 8.270 nan 0.000 0.422 38 L N -0.547 120.756 121.223 0.133 0.000 2.109 38 L HA -0.191 4.152 4.340 0.004 0.000 0.207 38 L C 2.720 179.735 176.870 0.242 0.000 1.086 38 L CA 1.109 56.078 54.840 0.216 0.000 0.760 38 L CB -0.839 41.311 42.059 0.152 0.000 0.910 38 L HN 0.432 nan 8.230 nan 0.000 0.437 39 H N 0.924 120.063 119.070 0.117 0.000 2.290 39 H HA -0.186 4.372 4.556 0.004 0.000 0.298 39 H C 2.114 177.472 175.328 0.050 0.000 1.087 39 H CA 1.875 57.973 56.048 0.083 0.000 1.291 39 H CB 0.283 30.096 29.762 0.084 0.000 1.369 39 H HN 0.309 nan 8.280 nan 0.000 0.492 40 A N 0.810 123.758 122.820 0.214 0.000 2.019 40 A HA -0.017 4.305 4.320 0.004 0.000 0.219 40 A C 2.458 180.052 177.584 0.017 0.000 1.164 40 A CA 1.419 53.532 52.037 0.126 0.000 0.644 40 A CB -0.721 18.361 19.000 0.137 0.000 0.805 40 A HN 0.552 nan 8.150 nan 0.000 0.449 41 A N -2.064 120.761 122.820 0.008 0.000 2.238 41 A HA 0.427 4.750 4.320 0.004 0.000 0.208 41 A C 1.686 179.134 177.584 -0.227 0.000 1.177 41 A CA 1.166 53.166 52.037 -0.061 0.000 0.804 41 A CB -0.727 18.284 19.000 0.018 0.000 0.823 41 A HN 1.794 nan 8.150 nan 0.000 0.482 42 G N -1.583 107.072 108.800 -0.242 0.000 2.179 42 G HA2 -0.172 3.790 3.960 0.004 0.000 0.220 42 G HA3 -0.172 3.790 3.960 0.004 0.000 0.220 42 G C 0.088 174.792 174.900 -0.328 0.000 0.990 42 G CA 0.091 45.012 45.100 -0.299 0.000 0.646 42 G HN 0.616 nan 8.290 nan 0.000 0.517 43 H N 0.570 119.593 119.070 -0.078 0.000 2.547 43 H HA 0.510 5.069 4.556 0.004 0.000 0.362 43 H C 0.774 176.065 175.328 -0.060 0.000 1.181 43 H CA 0.058 56.078 56.048 -0.047 0.000 1.376 43 H CB 0.626 30.385 29.762 -0.006 0.000 1.488 43 H HN 0.332 nan 8.280 nan 0.000 0.583 44 R N 1.703 122.272 120.500 0.115 0.000 2.294 44 R HA 0.399 4.741 4.340 0.004 0.000 0.319 44 R C -0.401 175.941 176.300 0.071 0.000 0.984 44 R CA -0.659 55.476 56.100 0.058 0.000 0.861 44 R CB 1.196 31.512 30.300 0.026 0.000 1.104 44 R HN 0.325 nan 8.270 nan 0.000 0.451 45 I N 3.614 124.230 120.570 0.076 0.000 2.433 45 I HA 0.346 4.519 4.170 0.004 0.000 0.292 45 I C -0.248 175.858 176.117 -0.019 0.000 1.001 45 I CA -0.953 60.377 61.300 0.050 0.000 1.119 45 I CB 1.840 39.901 38.000 0.101 0.000 1.289 45 I HN 0.328 nan 8.210 nan 0.000 0.438 46 V N 6.484 126.378 119.914 -0.033 0.000 2.540 46 V HA 0.496 4.618 4.120 0.004 0.000 0.302 46 V C -0.011 176.025 176.094 -0.097 0.000 1.035 46 V CA -0.651 61.602 62.300 -0.078 0.000 0.873 46 V CB 2.642 34.426 31.823 -0.065 0.000 0.992 46 V HN 0.366 nan 8.190 nan 0.000 0.428 47 I N 4.861 125.326 120.570 -0.175 0.000 2.354 47 I HA 0.432 4.605 4.170 0.004 0.000 0.292 47 I C -0.233 175.733 176.117 -0.252 0.000 0.989 47 I CA -0.507 60.643 61.300 -0.251 0.000 1.188 47 I CB 1.870 39.572 38.000 -0.498 0.000 1.342 47 I HN 0.261 nan 8.210 nan 0.000 0.457 48 V N 5.476 125.281 119.914 -0.180 0.000 2.357 48 V HA 0.355 4.478 4.120 0.004 0.000 0.284 48 V C 0.258 176.283 176.094 -0.115 0.000 1.018 48 V CA -0.377 61.840 62.300 -0.138 0.000 0.841 48 V CB 1.690 33.468 31.823 -0.074 0.000 0.991 48 V HN 0.830 nan 8.190 nan 0.000 0.437 49 T N 3.771 118.252 114.554 -0.122 0.000 2.829 49 T HA 0.559 4.912 4.350 0.004 0.000 0.280 49 T C 0.298 175.040 174.700 0.069 0.000 0.999 49 T CA -0.152 61.949 62.100 0.002 0.000 0.983 49 T CB 1.540 70.405 68.868 -0.005 0.000 0.968 49 T HN 0.667 nan 8.240 nan 0.000 0.446 50 S N 2.017 117.787 115.700 0.117 0.000 2.414 50 S HA 0.702 5.175 4.470 0.004 0.000 0.267 50 S C 1.522 176.202 174.600 0.133 0.000 1.165 50 S CA 0.156 58.415 58.200 0.099 0.000 1.028 50 S CB 0.185 63.432 63.200 0.079 0.000 1.154 50 S HN 1.487 nan 8.310 nan 0.000 0.472 51 G N -0.046 108.813 108.800 0.099 0.000 2.195 51 G HA2 -0.235 3.728 3.960 0.004 0.000 0.246 51 G HA3 -0.235 3.728 3.960 0.004 0.000 0.246 51 G C 0.989 175.933 174.900 0.073 0.000 0.984 51 G CA 0.624 45.779 45.100 0.090 0.000 0.633 51 G HN 0.914 nan 8.290 nan 0.000 0.525 52 A N 0.412 123.275 122.820 0.072 0.000 1.873 52 A HA 0.079 4.401 4.320 0.004 0.000 0.218 52 A C 2.358 179.963 177.584 0.035 0.000 1.193 52 A CA 2.142 54.210 52.037 0.053 0.000 0.629 52 A CB -0.458 18.570 19.000 0.047 0.000 0.826 52 A HN 0.893 nan 8.150 nan 0.000 0.447 53 I N -0.494 120.098 120.570 0.036 0.000 2.252 53 I HA -0.260 3.913 4.170 0.004 0.000 0.245 53 I C 2.988 179.122 176.117 0.029 0.000 1.102 53 I CA 1.017 62.335 61.300 0.030 0.000 1.385 53 I CB -0.327 37.693 38.000 0.034 0.000 1.064 53 I HN 0.374 nan 8.210 nan 0.000 0.414 54 A N 0.738 123.582 122.820 0.041 0.000 1.883 54 A HA -0.212 4.110 4.320 0.004 0.000 0.217 54 A C 2.551 180.147 177.584 0.020 0.000 1.186 54 A CA 1.969 54.036 52.037 0.050 0.000 0.624 54 A CB -0.976 18.058 19.000 0.058 0.000 0.822 54 A HN 0.432 nan 8.150 nan 0.000 0.444 55 A N -0.555 122.273 122.820 0.014 0.000 1.908 55 A HA 0.055 4.377 4.320 0.004 0.000 0.218 55 A C 2.411 179.984 177.584 -0.020 0.000 1.181 55 A CA 2.165 54.197 52.037 -0.007 0.000 0.627 55 A CB -1.408 17.589 19.000 -0.006 0.000 0.818 55 A HN 0.746 nan 8.150 nan 0.000 0.445 56 G N -0.840 107.952 108.800 -0.014 0.000 2.414 56 G HA2 -0.194 3.769 3.960 0.004 0.000 0.215 56 G HA3 -0.194 3.769 3.960 0.004 0.000 0.215 56 G C 1.721 176.576 174.900 -0.076 0.000 1.188 56 G CA 0.792 45.885 45.100 -0.012 0.000 0.783 56 G HN 0.541 nan 8.290 nan 0.000 0.537 57 R N 0.294 120.725 120.500 -0.114 0.000 2.112 57 R HA -0.163 4.179 4.340 0.004 0.000 0.242 57 R C 2.478 178.355 176.300 -0.706 0.000 1.137 57 R CA 1.777 57.718 56.100 -0.266 0.000 0.944 57 R CB -0.499 29.749 30.300 -0.086 0.000 0.857 57 R HN 0.565 nan 8.270 nan 0.000 0.435 58 E N -0.142 119.704 120.200 -0.590 0.000 2.038 58 E HA -0.278 4.074 4.350 0.004 0.000 0.195 58 E C 1.967 178.386 176.600 -0.300 0.000 1.000 58 E CA 1.645 57.700 56.400 -0.576 0.000 0.803 58 E CB -0.135 29.494 29.700 -0.120 0.000 0.750 58 E HN 0.372 nan 8.360 nan 0.000 0.448 59 H N -0.083 118.853 119.070 -0.224 0.000 2.456 59 H HA -0.007 4.552 4.556 0.004 0.000 0.296 59 H C 1.676 176.925 175.328 -0.133 0.000 1.079 59 H CA 1.363 57.330 56.048 -0.135 0.000 1.322 59 H CB 0.046 29.756 29.762 -0.086 0.000 1.388 59 H HN 0.162 nan 8.280 nan 0.000 0.538 60 L N -1.056 120.060 121.223 -0.178 0.000 2.592 60 L HA 0.200 4.543 4.340 0.004 0.000 0.227 60 L C 1.142 177.909 176.870 -0.172 0.000 1.127 60 L CA 0.392 55.127 54.840 -0.176 0.000 0.884 60 L CB 0.157 42.155 42.059 -0.102 0.000 1.065 60 L HN 0.530 nan 8.230 nan 0.000 0.457 61 G N -0.495 108.166 108.800 -0.232 0.000 2.256 61 G HA2 -0.336 3.626 3.960 0.004 0.000 0.272 61 G HA3 -0.336 3.626 3.960 0.004 0.000 0.272 61 G C -0.012 174.887 174.900 -0.002 0.000 1.076 61 G CA -0.232 44.803 45.100 -0.109 0.000 0.882 61 G HN 0.390 nan 8.290 nan 0.000 0.497 62 Y N -3.044 117.253 120.300 -0.004 0.000 2.988 62 Y HA -0.167 4.385 4.550 0.004 0.000 0.193 62 Y C -1.058 174.841 175.900 -0.002 0.000 1.388 62 Y CA 0.389 58.489 58.100 0.000 0.000 0.904 62 Y CB -1.773 36.686 38.460 -0.000 0.000 1.297 62 Y HN 0.535 nan 8.280 nan 0.000 0.432 63 P HA 0.206 nan 4.420 nan 0.000 0.284 63 P C -0.015 177.314 177.300 0.048 0.000 1.258 63 P CA -0.527 62.599 63.100 0.043 0.000 0.824 63 P CB 0.996 32.700 31.700 0.007 0.000 1.038 64 E N 1.498 121.721 120.200 0.038 0.000 2.351 64 E HA 0.190 4.543 4.350 0.004 0.000 0.266 64 E C -0.351 176.264 176.600 0.024 0.000 1.031 64 E CA 0.318 56.736 56.400 0.031 0.000 0.911 64 E CB 0.217 29.931 29.700 0.024 0.000 0.986 64 E HN 0.389 nan 8.360 nan 0.000 0.446 65 L N 4.243 125.481 121.223 0.025 0.000 2.409 65 L HA 0.381 4.724 4.340 0.004 0.000 0.262 65 L C -2.208 174.673 176.870 0.019 0.000 0.992 65 L CA -2.237 52.615 54.840 0.020 0.000 0.817 65 L CB 1.928 43.999 42.059 0.021 0.000 1.350 65 L HN 0.269 nan 8.230 nan 0.000 0.411 66 P HA 0.061 nan 4.420 nan 0.000 0.265 66 P C -0.439 176.870 177.300 0.016 0.000 1.193 66 P CA -0.252 62.857 63.100 0.014 0.000 0.765 66 P CB 0.647 32.355 31.700 0.012 0.000 0.823 67 A N 2.686 125.515 122.820 0.016 0.000 3.030 67 A HA 0.381 4.703 4.320 0.004 0.000 0.273 67 A C 0.683 178.277 177.584 0.016 0.000 1.841 67 A CA 0.224 52.271 52.037 0.017 0.000 1.479 67 A CB -1.297 17.712 19.000 0.016 0.000 1.048 67 A HN 0.600 nan 8.150 nan 0.000 0.612 68 T N -2.858 111.706 114.554 0.016 0.000 2.883 68 T HA 0.485 4.838 4.350 0.004 0.000 0.296 68 T C 0.874 175.583 174.700 0.016 0.000 1.117 68 T CA -0.318 61.791 62.100 0.015 0.000 1.006 68 T CB 0.870 69.746 68.868 0.014 0.000 1.191 68 T HN 0.228 nan 8.240 nan 0.000 0.508 69 I N 1.284 121.863 120.570 0.016 0.000 2.394 69 I HA 0.060 4.233 4.170 0.004 0.000 0.251 69 I C 2.585 178.712 176.117 0.016 0.000 1.136 69 I CA 1.763 63.072 61.300 0.016 0.000 1.425 69 I CB -0.592 37.418 38.000 0.016 0.000 1.079 69 I HN 0.879 nan 8.210 nan 0.000 0.425 70 A N -0.350 122.479 122.820 0.014 0.000 1.908 70 A HA -0.232 4.091 4.320 0.004 0.000 0.218 70 A C 2.413 180.005 177.584 0.014 0.000 1.181 70 A CA 2.268 54.313 52.037 0.014 0.000 0.627 70 A CB -1.054 17.953 19.000 0.012 0.000 0.818 70 A HN 0.505 nan 8.150 nan 0.000 0.445 71 S N -0.245 115.464 115.700 0.015 0.000 2.353 71 S HA -0.187 4.285 4.470 0.004 0.000 0.222 71 S C 1.975 176.585 174.600 0.017 0.000 1.035 71 S CA 1.782 59.991 58.200 0.016 0.000 1.025 71 S CB -0.285 62.926 63.200 0.017 0.000 0.902 71 S HN 0.656 nan 8.310 nan 0.000 0.440 72 K N 0.943 121.354 120.400 0.019 0.000 2.057 72 K HA -0.116 4.206 4.320 0.004 0.000 0.207 72 K C 2.448 179.060 176.600 0.019 0.000 1.049 72 K CA 1.293 57.593 56.287 0.020 0.000 0.931 72 K CB -0.187 32.326 32.500 0.022 0.000 0.714 72 K HN 0.437 nan 8.250 nan 0.000 0.440 73 Q N 0.516 120.326 119.800 0.017 0.000 2.123 73 Q HA -0.134 4.208 4.340 0.004 0.000 0.199 73 Q C 2.269 178.278 176.000 0.015 0.000 0.966 73 Q CA 1.097 56.909 55.803 0.017 0.000 0.845 73 Q CB -0.215 28.532 28.738 0.016 0.000 0.907 73 Q HN 0.286 nan 8.270 nan 0.000 0.439 74 L N -0.718 120.514 121.223 0.014 0.000 2.046 74 L HA -0.129 4.213 4.340 0.004 0.000 0.208 74 L C 1.897 178.775 176.870 0.014 0.000 1.077 74 L CA 1.702 56.550 54.840 0.013 0.000 0.747 74 L CB -0.721 41.345 42.059 0.012 0.000 0.896 74 L HN 0.085 nan 8.230 nan 0.000 0.432 75 L N 0.244 121.475 121.223 0.013 0.000 2.046 75 L HA -0.135 4.207 4.340 0.004 0.000 0.208 75 L C 2.893 179.771 176.870 0.015 0.000 1.077 75 L CA 1.261 56.108 54.840 0.011 0.000 0.747 75 L CB -1.008 41.057 42.059 0.010 0.000 0.896 75 L HN 0.474 nan 8.230 nan 0.000 0.432 76 A N -0.073 122.757 122.820 0.018 0.000 1.930 76 A HA -0.133 4.190 4.320 0.004 0.000 0.217 76 A C 2.536 180.130 177.584 0.018 0.000 1.175 76 A CA 1.573 53.622 52.037 0.020 0.000 0.627 76 A CB -0.629 18.384 19.000 0.022 0.000 0.815 76 A HN 0.398 nan 8.150 nan 0.000 0.443 77 A N -0.569 122.261 122.820 0.016 0.000 1.902 77 A HA -0.014 4.308 4.320 0.004 0.000 0.217 77 A C 2.242 179.835 177.584 0.014 0.000 1.181 77 A CA 1.893 53.939 52.037 0.015 0.000 0.623 77 A CB -0.851 18.157 19.000 0.014 0.000 0.818 77 A HN 0.368 nan 8.150 nan 0.000 0.443 78 V N -0.349 119.575 119.914 0.017 0.000 2.323 78 V HA -0.103 4.019 4.120 0.004 0.000 0.244 78 V C 2.834 178.927 176.094 -0.002 0.000 1.041 78 V CA 1.871 64.184 62.300 0.022 0.000 1.025 78 V CB -1.372 30.480 31.823 0.048 0.000 0.656 78 V HN 0.598 nan 8.190 nan 0.000 0.451 79 G N -0.823 107.979 108.800 0.003 0.000 2.422 79 G HA2 -0.346 3.616 3.960 0.004 0.000 0.218 79 G HA3 -0.346 3.616 3.960 0.004 0.000 0.218 79 G C 1.524 176.426 174.900 0.004 0.000 1.146 79 G CA 1.095 46.192 45.100 -0.004 0.000 0.769 79 G HN 0.498 nan 8.290 nan 0.000 0.547 80 Q N 1.058 120.868 119.800 0.017 0.000 2.167 80 Q HA -0.068 4.275 4.340 0.004 0.000 0.202 80 Q C 2.625 178.640 176.000 0.024 0.000 0.970 80 Q CA 1.882 57.705 55.803 0.032 0.000 0.855 80 Q CB -0.559 28.196 28.738 0.029 0.000 0.911 80 Q HN 0.413 nan 8.270 nan 0.000 0.438 81 S N -0.246 115.454 115.700 0.000 0.000 2.353 81 S HA -0.202 4.271 4.470 0.004 0.000 0.222 81 S C 1.914 176.493 174.600 -0.035 0.000 1.035 81 S CA 1.257 59.448 58.200 -0.015 0.000 1.025 81 S CB -0.207 62.975 63.200 -0.029 0.000 0.902 81 S HN 0.480 nan 8.310 nan 0.000 0.440 82 R N 0.175 120.625 120.500 -0.082 0.000 2.092 82 R HA 0.008 4.350 4.340 0.004 0.000 0.231 82 R C 2.369 178.650 176.300 -0.032 0.000 1.119 82 R CA 1.201 57.230 56.100 -0.117 0.000 0.970 82 R CB -0.987 29.194 30.300 -0.199 0.000 0.864 82 R HN 0.453 nan 8.270 nan 0.000 0.440 83 L N 1.106 122.346 121.223 0.028 0.000 2.005 83 L HA -0.120 4.223 4.340 0.004 0.000 0.207 83 L C 2.223 179.237 176.870 0.240 0.000 1.072 83 L CA 1.403 56.315 54.840 0.119 0.000 0.744 83 L CB -0.543 41.616 42.059 0.167 0.000 0.895 83 L HN 0.012 nan 8.230 nan 0.000 0.433 84 I N -0.540 120.150 120.570 0.200 0.000 2.286 84 I HA -0.310 3.862 4.170 0.004 0.000 0.248 84 I C 2.486 178.718 176.117 0.191 0.000 1.115 84 I CA 1.476 62.909 61.300 0.223 0.000 1.392 84 I CB -0.405 37.665 38.000 0.117 0.000 1.065 84 I HN 0.449 nan 8.210 nan 0.000 0.418 85 Q N -0.167 119.693 119.800 0.100 0.000 2.077 85 Q HA -0.271 4.071 4.340 0.004 0.000 0.206 85 Q C 2.389 178.426 176.000 0.062 0.000 0.989 85 Q CA 2.358 58.198 55.803 0.062 0.000 0.853 85 Q CB -0.413 28.327 28.738 0.003 0.000 0.907 85 Q HN 0.619 nan 8.270 nan 0.000 0.418 86 L N -0.704 120.530 121.223 0.019 0.000 2.017 86 L HA -0.192 4.150 4.340 0.004 0.000 0.208 86 L C 1.909 178.731 176.870 -0.080 0.000 1.073 86 L CA 1.492 56.278 54.840 -0.090 0.000 0.745 86 L CB -0.271 41.664 42.059 -0.206 0.000 0.894 86 L HN 0.314 nan 8.230 nan 0.000 0.432 87 W N 0.347 121.693 121.300 0.077 0.000 2.358 87 W HA -0.207 4.455 4.660 0.004 0.000 0.303 87 W C 2.695 179.347 176.519 0.222 0.000 1.208 87 W CA 1.390 58.831 57.345 0.161 0.000 1.274 87 W CB -0.204 29.363 29.460 0.180 0.000 1.138 87 W HN 0.240 nan 8.180 nan 0.000 0.515 88 E N 0.491 120.908 120.200 0.363 0.000 2.058 88 E HA -0.273 4.079 4.350 0.004 0.000 0.194 88 E C 1.945 178.671 176.600 0.209 0.000 0.997 88 E CA 1.742 58.300 56.400 0.263 0.000 0.801 88 E CB -0.230 29.572 29.700 0.171 0.000 0.746 88 E HN 0.462 nan 8.360 nan 0.000 0.450 89 Q N 0.047 119.924 119.800 0.128 0.000 2.079 89 Q HA -0.099 4.243 4.340 0.004 0.000 0.200 89 Q C 2.496 178.526 176.000 0.051 0.000 0.974 89 Q CA 1.095 56.937 55.803 0.064 0.000 0.840 89 Q CB -0.024 28.724 28.738 0.015 0.000 0.898 89 Q HN 0.320 nan 8.270 nan 0.000 0.430 90 L N -0.677 120.569 121.223 0.038 0.000 2.027 90 L HA -0.140 4.203 4.340 0.004 0.000 0.206 90 L C 2.151 179.063 176.870 0.070 0.000 1.074 90 L CA 1.120 55.952 54.840 -0.013 0.000 0.745 90 L CB -0.386 41.586 42.059 -0.145 0.000 0.898 90 L HN 0.211 nan 8.230 nan 0.000 0.433 91 F N 0.269 120.322 119.950 0.171 0.000 2.293 91 F HA -0.227 4.303 4.527 0.004 0.000 0.300 91 F C 2.963 178.826 175.800 0.107 0.000 1.086 91 F CA 1.456 59.567 58.000 0.185 0.000 1.375 91 F CB -0.212 38.869 39.000 0.136 0.000 1.045 91 F HN 0.156 nan 8.300 nan 0.000 0.516 92 S N 0.434 116.260 115.700 0.210 0.000 2.423 92 S HA -0.177 4.295 4.470 0.004 0.000 0.231 92 S C 1.970 176.558 174.600 -0.020 0.000 1.014 92 S CA 0.918 59.164 58.200 0.077 0.000 0.965 92 S CB -0.875 62.365 63.200 0.066 0.000 0.785 92 S HN 0.432 nan 8.310 nan 0.000 0.495 93 I N -0.054 120.459 120.570 -0.095 0.000 2.236 93 I HA -0.237 3.935 4.170 0.004 0.000 0.249 93 I C 1.371 177.191 176.117 -0.494 0.000 1.102 93 I CA 1.676 62.764 61.300 -0.353 0.000 1.365 93 I CB -0.377 37.295 38.000 -0.547 0.000 1.051 93 I HN 0.389 nan 8.210 nan 0.000 0.420 94 Y N 0.068 120.370 120.300 0.003 0.000 2.524 94 Y HA 0.351 4.903 4.550 0.004 0.000 0.266 94 Y C 1.598 177.494 175.900 -0.006 0.000 1.180 94 Y CA 0.204 58.310 58.100 0.011 0.000 1.244 94 Y CB 0.357 38.837 38.460 0.033 0.000 1.125 94 Y HN 0.200 nan 8.280 nan 0.000 0.524 95 G N 1.247 110.064 108.800 0.029 0.000 2.176 95 G HA2 -0.305 3.658 3.960 0.004 0.000 0.252 95 G HA3 -0.305 3.658 3.960 0.004 0.000 0.252 95 G C -0.150 174.649 174.900 -0.168 0.000 1.024 95 G CA 0.109 45.172 45.100 -0.062 0.000 0.755 95 G HN 0.368 nan 8.290 nan 0.000 0.507 96 I N 1.209 121.710 120.570 -0.114 0.000 2.404 96 I HA 0.405 4.577 4.170 0.004 0.000 0.293 96 I C 0.423 176.411 176.117 -0.216 0.000 0.992 96 I CA -1.159 60.002 61.300 -0.231 0.000 1.149 96 I CB 1.167 39.033 38.000 -0.223 0.000 1.315 96 I HN 0.036 nan 8.210 nan 0.000 0.446 97 H N 4.805 123.839 119.070 -0.060 0.000 2.482 97 H HA 0.549 5.107 4.556 0.004 0.000 0.344 97 H C -0.301 174.952 175.328 -0.124 0.000 1.151 97 H CA -0.464 55.559 56.048 -0.041 0.000 1.300 97 H CB 2.055 31.805 29.762 -0.021 0.000 1.494 97 H HN 0.388 nan 8.280 nan 0.000 0.542 98 V N -0.678 119.271 119.914 0.059 0.000 3.046 98 V HA 0.945 5.067 4.120 0.004 0.000 0.316 98 V C 0.168 176.253 176.094 -0.015 0.000 1.104 98 V CA -0.895 61.376 62.300 -0.048 0.000 1.006 98 V CB 1.961 33.777 31.823 -0.012 0.000 1.058 98 V HN 0.870 nan 8.190 nan 0.000 0.440 99 G N 1.207 109.975 108.800 -0.054 0.000 2.687 99 G HA2 0.533 4.496 3.960 0.004 0.000 0.301 99 G HA3 0.533 4.496 3.960 0.004 0.000 0.301 99 G C -1.262 173.606 174.900 -0.055 0.000 1.416 99 G CA -0.683 44.391 45.100 -0.044 0.000 1.005 99 G HN 1.010 nan 8.290 nan 0.000 0.509 100 Q N 1.859 121.638 119.800 -0.034 0.000 2.288 100 Q HA 0.570 4.913 4.340 0.004 0.000 0.258 100 Q C -0.506 175.468 176.000 -0.044 0.000 0.957 100 Q CA -0.036 55.745 55.803 -0.036 0.000 0.919 100 Q CB 0.706 29.438 28.738 -0.011 0.000 1.185 100 Q HN 0.491 nan 8.270 nan 0.000 0.408 101 M N 5.085 124.652 119.600 -0.055 0.000 2.259 101 M HA 0.427 4.909 4.480 0.004 0.000 0.304 101 M C -1.391 174.884 176.300 -0.041 0.000 1.019 101 M CA -0.498 54.772 55.300 -0.050 0.000 0.922 101 M CB 1.759 34.321 32.600 -0.063 0.000 1.600 101 M HN 0.488 nan 8.290 nan 0.000 0.433 102 L N 5.626 126.833 121.223 -0.027 0.000 2.356 102 L HA 0.760 5.102 4.340 0.004 0.000 0.277 102 L C -1.181 175.683 176.870 -0.011 0.000 0.996 102 L CA -0.982 53.849 54.840 -0.016 0.000 0.822 102 L CB 1.513 43.568 42.059 -0.007 0.000 1.256 102 L HN 0.566 nan 8.230 nan 0.000 0.413 103 L N 0.959 122.179 121.223 -0.005 0.000 2.403 103 L HA 0.984 5.327 4.340 0.004 0.000 0.253 103 L C -0.118 176.763 176.870 0.018 0.000 1.045 103 L CA -0.496 54.347 54.840 0.004 0.000 0.845 103 L CB 1.604 43.663 42.059 -0.001 0.000 1.447 103 L HN 0.568 nan 8.230 nan 0.000 0.411 104 T N -3.886 110.687 114.554 0.031 0.000 2.669 104 T HA 0.533 4.885 4.350 0.004 0.000 0.283 104 T C 0.687 175.424 174.700 0.063 0.000 1.019 104 T CA -0.739 61.386 62.100 0.041 0.000 1.039 104 T CB 1.416 70.306 68.868 0.036 0.000 1.374 104 T HN 0.630 nan 8.240 nan 0.000 0.523 105 R N -0.220 120.322 120.500 0.070 0.000 2.148 105 R HA 0.038 4.380 4.340 0.004 0.000 0.227 105 R C 2.591 178.952 176.300 0.101 0.000 1.103 105 R CA 1.146 57.303 56.100 0.096 0.000 0.983 105 R CB -0.852 29.499 30.300 0.086 0.000 0.874 105 R HN 0.757 nan 8.270 nan 0.000 0.451 106 A N 1.644 124.508 122.820 0.073 0.000 1.940 106 A HA -0.187 4.135 4.320 0.004 0.000 0.219 106 A C 1.391 179.019 177.584 0.072 0.000 1.176 106 A CA 1.679 53.756 52.037 0.065 0.000 0.631 106 A CB -0.283 18.744 19.000 0.045 0.000 0.814 106 A HN 0.207 nan 8.150 nan 0.000 0.446 107 D N -1.061 119.382 120.400 0.071 0.000 2.378 107 D HA 0.040 4.682 4.640 0.004 0.000 0.227 107 D C 0.871 177.244 176.300 0.122 0.000 1.012 107 D CA 0.763 54.803 54.000 0.067 0.000 0.905 107 D CB 0.037 40.860 40.800 0.039 0.000 0.895 107 D HN 0.521 nan 8.370 nan 0.000 0.532 108 M N -0.141 119.568 119.600 0.181 0.000 2.625 108 M HA 0.059 4.541 4.480 0.004 0.000 0.396 108 M C 1.132 177.613 176.300 0.302 0.000 1.174 108 M CA -0.061 55.428 55.300 0.315 0.000 0.898 108 M CB 0.939 33.788 32.600 0.416 0.000 1.450 108 M HN -0.124 nan 8.290 nan 0.000 0.522 109 E N -0.237 120.078 120.200 0.192 0.000 2.482 109 E HA 0.011 4.363 4.350 0.004 0.000 0.196 109 E C -0.387 176.314 176.600 0.169 0.000 1.047 109 E CA 0.604 57.119 56.400 0.191 0.000 0.869 109 E CB 0.346 30.112 29.700 0.110 0.000 0.836 109 E HN 0.239 nan 8.360 nan 0.000 0.520 110 D N -0.078 120.320 120.400 -0.004 0.000 2.547 110 D HA 0.160 4.803 4.640 0.004 0.000 0.231 110 D C 0.292 176.103 176.300 -0.815 0.000 1.099 110 D CA -0.720 53.075 54.000 -0.342 0.000 0.901 110 D CB 1.856 42.538 40.800 -0.196 0.000 1.478 110 D HN -0.083 nan 8.370 nan 0.000 0.471 111 R N 1.067 120.714 120.500 -1.423 0.000 2.081 111 R HA -0.112 4.231 4.340 0.004 0.000 0.235 111 R C 1.598 177.638 176.300 -0.433 0.000 1.131 111 R CA 1.807 57.141 56.100 -1.277 0.000 0.960 111 R CB 0.020 29.636 30.300 -1.140 0.000 0.856 111 R HN 0.555 nan 8.270 nan 0.000 0.436 112 E N 0.054 120.063 120.200 -0.318 0.000 2.058 112 E HA -0.225 4.127 4.350 0.004 0.000 0.194 112 E C 1.971 178.523 176.600 -0.079 0.000 0.997 112 E CA 1.410 57.718 56.400 -0.153 0.000 0.801 112 E CB 0.043 29.665 29.700 -0.129 0.000 0.746 112 E HN 0.361 nan 8.360 nan 0.000 0.450 113 R N -0.640 119.822 120.500 -0.063 0.000 2.148 113 R HA -0.100 4.243 4.340 0.004 0.000 0.227 113 R C 2.248 178.571 176.300 0.037 0.000 1.103 113 R CA 1.115 57.209 56.100 -0.011 0.000 0.983 113 R CB -0.326 29.977 30.300 0.005 0.000 0.874 113 R HN 0.247 nan 8.270 nan 0.000 0.451 114 F N 1.188 121.087 119.950 -0.085 0.000 2.084 114 F HA -0.182 4.347 4.527 0.003 0.000 0.296 114 F C 1.782 177.564 175.800 -0.031 0.000 1.111 114 F CA 1.207 59.194 58.000 -0.021 0.000 1.224 114 F CB -0.143 38.871 39.000 0.024 0.000 0.991 114 F HN -0.147 nan 8.300 nan 0.000 0.471 115 L N 1.249 122.539 121.223 0.111 0.000 2.081 115 L HA -0.300 4.043 4.340 0.004 0.000 0.212 115 L C 2.380 179.198 176.870 -0.086 0.000 1.080 115 L CA 1.819 56.660 54.840 0.002 0.000 0.754 115 L CB -1.762 40.310 42.059 0.023 0.000 0.893 115 L HN 0.388 nan 8.230 nan 0.000 0.433 116 N N -0.133 118.523 118.700 -0.074 0.000 2.120 116 N HA -0.194 4.548 4.740 0.004 0.000 0.188 116 N C 1.745 177.192 175.510 -0.105 0.000 1.024 116 N CA 1.649 54.654 53.050 -0.075 0.000 0.852 116 N CB 0.226 38.680 38.487 -0.054 0.000 1.003 116 N HN 0.348 nan 8.380 nan 0.000 0.424 117 A N 1.732 124.464 122.820 -0.147 0.000 1.898 117 A HA -0.114 4.208 4.320 0.004 0.000 0.216 117 A C 2.332 179.790 177.584 -0.210 0.000 1.181 117 A CA 1.065 53.000 52.037 -0.169 0.000 0.620 117 A CB -0.689 18.198 19.000 -0.187 0.000 0.819 117 A HN 0.403 nan 8.150 nan 0.000 0.442 118 R N -0.237 120.079 120.500 -0.308 0.000 2.091 118 R HA -0.204 4.139 4.340 0.004 0.000 0.238 118 R C 1.374 177.591 176.300 -0.139 0.000 1.136 118 R CA 2.073 58.016 56.100 -0.262 0.000 0.959 118 R CB -0.432 29.696 30.300 -0.286 0.000 0.856 118 R HN 0.448 nan 8.270 nan 0.000 0.437 119 D N -0.472 119.862 120.400 -0.110 0.000 2.097 119 D HA -0.111 4.531 4.640 0.004 0.000 0.195 119 D C 1.802 178.062 176.300 -0.066 0.000 0.989 119 D CA 1.763 55.720 54.000 -0.071 0.000 0.827 119 D CB -0.488 40.278 40.800 -0.057 0.000 0.966 119 D HN 0.257 nan 8.370 nan 0.000 0.456 120 T N 1.567 116.076 114.554 -0.074 0.000 2.652 120 T HA -0.165 4.187 4.350 0.004 0.000 0.267 120 T C 1.862 176.523 174.700 -0.065 0.000 1.039 120 T CA 0.889 62.951 62.100 -0.064 0.000 1.153 120 T CB -0.428 68.400 68.868 -0.066 0.000 0.863 120 T HN 0.045 nan 8.240 nan 0.000 0.428 121 L N 1.778 122.953 121.223 -0.080 0.000 2.012 121 L HA -0.076 4.266 4.340 0.004 0.000 0.210 121 L C 2.292 179.126 176.870 -0.060 0.000 1.073 121 L CA 1.777 56.571 54.840 -0.077 0.000 0.748 121 L CB -0.725 41.277 42.059 -0.096 0.000 0.891 121 L HN 0.072 nan 8.230 nan 0.000 0.431 122 R N 0.081 120.547 120.500 -0.057 0.000 2.115 122 R HA 0.028 4.370 4.340 0.004 0.000 0.230 122 R C 2.182 178.462 176.300 -0.032 0.000 1.111 122 R CA 1.202 57.279 56.100 -0.039 0.000 0.976 122 R CB -1.148 29.132 30.300 -0.034 0.000 0.870 122 R HN 0.534 nan 8.270 nan 0.000 0.445 123 A N 1.460 124.259 122.820 -0.036 0.000 1.933 123 A HA -0.076 4.246 4.320 0.004 0.000 0.218 123 A C 2.345 179.914 177.584 -0.025 0.000 1.175 123 A CA 0.921 52.941 52.037 -0.029 0.000 0.628 123 A CB -0.431 18.550 19.000 -0.032 0.000 0.814 123 A HN 0.145 nan 8.150 nan 0.000 0.444 124 L N -0.691 120.512 121.223 -0.032 0.000 1.988 124 L HA -0.172 4.170 4.340 0.004 0.000 0.207 124 L C 2.608 179.469 176.870 -0.015 0.000 1.071 124 L CA 1.276 56.099 54.840 -0.028 0.000 0.744 124 L CB -0.592 41.440 42.059 -0.045 0.000 0.893 124 L HN 0.372 nan 8.230 nan 0.000 0.433 125 L N -0.411 120.800 121.223 -0.021 0.000 2.013 125 L HA -0.285 4.058 4.340 0.004 0.000 0.212 125 L C 2.197 179.062 176.870 -0.008 0.000 1.073 125 L CA 1.253 56.086 54.840 -0.011 0.000 0.753 125 L CB -0.793 41.256 42.059 -0.016 0.000 0.890 125 L HN 0.313 nan 8.230 nan 0.000 0.432 126 D N 0.020 120.413 120.400 -0.013 0.000 2.265 126 D HA -0.157 4.485 4.640 0.004 0.000 0.208 126 D C 1.139 177.435 176.300 -0.006 0.000 0.977 126 D CA 1.195 55.187 54.000 -0.013 0.000 0.871 126 D CB -0.314 40.477 40.800 -0.014 0.000 0.925 126 D HN 0.396 nan 8.370 nan 0.000 0.485 127 N N 0.080 118.782 118.700 0.004 0.000 2.275 127 N HA 0.067 4.810 4.740 0.004 0.000 0.236 127 N C -0.513 175.028 175.510 0.053 0.000 1.154 127 N CA -0.204 52.858 53.050 0.019 0.000 0.866 127 N CB 0.442 38.935 38.487 0.011 0.000 1.093 127 N HN -0.113 nan 8.380 nan 0.000 0.515 128 N N -0.889 117.844 118.700 0.055 0.000 2.800 128 N HA -0.145 4.598 4.740 0.004 0.000 0.250 128 N C -0.981 174.659 175.510 0.217 0.000 1.078 128 N CA 0.517 53.648 53.050 0.137 0.000 0.804 128 N CB -1.415 37.148 38.487 0.126 0.000 1.135 128 N HN 0.039 nan 8.380 nan 0.000 0.565 129 V N 0.930 120.902 119.914 0.098 0.000 2.509 129 V HA 0.327 4.450 4.120 0.004 0.000 0.284 129 V C 0.964 177.033 176.094 -0.042 0.000 1.047 129 V CA -0.760 61.562 62.300 0.036 0.000 0.952 129 V CB 2.082 33.916 31.823 0.019 0.000 0.988 129 V HN -0.037 nan 8.190 nan 0.000 0.469 130 V N 7.596 127.406 119.914 -0.173 0.000 2.408 130 V HA 0.237 4.360 4.120 0.004 0.000 0.267 130 V C -2.171 173.786 176.094 -0.229 0.000 1.047 130 V CA -1.570 60.567 62.300 -0.272 0.000 0.937 130 V CB 1.091 32.525 31.823 -0.648 0.000 0.999 130 V HN 0.783 nan 8.190 nan 0.000 0.472 131 P HA 0.214 nan 4.420 nan 0.000 0.276 131 P C -0.738 176.437 177.300 -0.208 0.000 1.230 131 P CA -0.095 62.914 63.100 -0.152 0.000 0.776 131 P CB 0.829 32.459 31.700 -0.117 0.000 0.888 132 V N 5.604 125.394 119.914 -0.206 0.000 2.326 132 V HA 0.351 4.474 4.120 0.004 0.000 0.281 132 V C 0.202 176.171 176.094 -0.208 0.000 1.015 132 V CA -0.311 61.810 62.300 -0.297 0.000 0.823 132 V CB 0.656 32.279 31.823 -0.333 0.000 1.009 132 V HN 0.417 nan 8.190 nan 0.000 0.436 133 I N 4.673 125.122 120.570 -0.200 0.000 2.460 133 I HA 0.598 4.770 4.170 0.004 0.000 0.298 133 I C -0.143 175.914 176.117 -0.100 0.000 0.989 133 I CA -0.307 60.919 61.300 -0.124 0.000 1.173 133 I CB 2.006 39.944 38.000 -0.104 0.000 1.338 133 I HN 0.540 nan 8.210 nan 0.000 0.456 134 N N 3.150 121.815 118.700 -0.057 0.000 2.708 134 N HA 0.212 4.954 4.740 0.004 0.000 0.257 134 N C -1.194 174.309 175.510 -0.011 0.000 1.373 134 N CA -0.699 52.335 53.050 -0.027 0.000 0.843 134 N CB 1.930 40.413 38.487 -0.008 0.000 1.503 134 N HN 0.563 nan 8.380 nan 0.000 0.504 135 E N -0.009 120.192 120.200 0.002 0.000 2.398 135 E HA 0.110 4.462 4.350 0.004 0.000 0.263 135 E C -0.302 176.304 176.600 0.010 0.000 1.046 135 E CA -0.141 56.265 56.400 0.009 0.000 0.908 135 E CB 0.355 30.064 29.700 0.016 0.000 0.963 135 E HN 0.349 nan 8.360 nan 0.000 0.431 136 N N 3.866 122.572 118.700 0.011 0.000 2.895 136 N HA -0.021 4.722 4.740 0.004 0.000 0.277 136 N C -0.516 175.003 175.510 0.015 0.000 1.185 136 N CA 0.088 53.145 53.050 0.011 0.000 1.106 136 N CB 0.080 38.573 38.487 0.010 0.000 1.422 136 N HN 0.473 nan 8.380 nan 0.000 0.521 137 D N 1.140 121.550 120.400 0.017 0.000 2.178 137 D HA -0.113 4.530 4.640 0.004 0.000 0.202 137 D C 1.466 177.777 176.300 0.018 0.000 0.974 137 D CA 0.827 54.838 54.000 0.019 0.000 0.841 137 D CB 0.141 40.954 40.800 0.022 0.000 0.953 137 D HN 0.595 nan 8.370 nan 0.000 0.478 138 A N 0.435 123.265 122.820 0.016 0.000 1.969 138 A HA -0.043 4.279 4.320 0.004 0.000 0.218 138 A C 1.317 178.909 177.584 0.014 0.000 1.169 138 A CA 0.778 52.824 52.037 0.015 0.000 0.635 138 A CB 0.232 19.240 19.000 0.014 0.000 0.810 138 A HN 0.113 nan 8.150 nan 0.000 0.445 139 V N -0.151 119.771 119.914 0.013 0.000 2.320 139 V HA 0.669 4.791 4.120 0.004 0.000 0.268 139 V C -0.273 175.830 176.094 0.015 0.000 1.021 139 V CA 0.305 62.612 62.300 0.013 0.000 0.813 139 V CB -0.075 31.755 31.823 0.011 0.000 1.054 139 V HN 0.794 nan 8.190 nan 0.000 0.444 140 A N 2.337 125.167 122.820 0.016 0.000 2.583 140 A HA 0.752 5.075 4.320 0.004 0.000 0.298 140 A C -0.214 177.381 177.584 0.019 0.000 1.055 140 A CA -0.261 51.788 52.037 0.018 0.000 0.714 140 A CB 1.334 20.346 19.000 0.020 0.000 1.277 140 A HN 0.643 nan 8.150 nan 0.000 0.406 141 T N -0.069 114.497 114.554 0.020 0.000 2.899 141 T HA 0.610 4.962 4.350 0.004 0.000 0.284 141 T C 1.467 176.180 174.700 0.021 0.000 1.004 141 T CA 0.154 62.266 62.100 0.020 0.000 1.043 141 T CB 1.534 70.413 68.868 0.020 0.000 1.013 141 T HN 1.926 nan 8.240 nan 0.000 0.518 142 A N 0.912 123.744 122.820 0.020 0.000 1.948 142 A HA -0.117 4.206 4.320 0.004 0.000 0.220 142 A C 2.137 179.735 177.584 0.023 0.000 1.177 142 A CA 1.766 53.815 52.037 0.021 0.000 0.636 142 A CB -1.053 17.959 19.000 0.020 0.000 0.815 142 A HN 0.905 nan 8.150 nan 0.000 0.449 143 E N 0.004 120.217 120.200 0.022 0.000 2.130 143 E HA -0.191 4.161 4.350 0.004 0.000 0.196 143 E C 1.795 178.411 176.600 0.026 0.000 0.998 143 E CA 1.576 57.990 56.400 0.023 0.000 0.806 143 E CB -0.453 29.261 29.700 0.022 0.000 0.738 143 E HN 0.912 nan 8.360 nan 0.000 0.459 144 I N -2.643 117.944 120.570 0.029 0.000 3.883 144 I HA 0.146 4.319 4.170 0.004 0.000 0.326 144 I C 0.223 176.363 176.117 0.038 0.000 1.283 144 I CA -0.146 61.175 61.300 0.034 0.000 1.161 144 I CB 0.240 38.260 38.000 0.034 0.000 1.012 144 I HN -0.221 nan 8.210 nan 0.000 0.421 145 K N 1.207 121.628 120.400 0.034 0.000 2.237 145 K HA 0.235 4.557 4.320 0.004 0.000 0.270 145 K C 1.094 177.717 176.600 0.038 0.000 1.015 145 K CA -0.299 56.008 56.287 0.034 0.000 0.949 145 K CB 2.543 35.060 32.500 0.028 0.000 0.976 145 K HN -0.060 nan 8.250 nan 0.000 0.472 146 V N 1.327 121.264 119.914 0.039 0.000 2.358 146 V HA -0.176 3.947 4.120 0.004 0.000 0.246 146 V C 1.564 177.676 176.094 0.029 0.000 1.047 146 V CA 2.335 64.658 62.300 0.039 0.000 1.035 146 V CB -0.839 31.005 31.823 0.035 0.000 0.658 146 V HN 1.229 nan 8.190 nan 0.000 0.452 147 G N 1.070 109.885 108.800 0.025 0.000 2.234 147 G HA2 -0.250 3.713 3.960 0.004 0.000 0.235 147 G HA3 -0.250 3.713 3.960 0.004 0.000 0.235 147 G C 0.012 174.923 174.900 0.017 0.000 0.997 147 G CA 0.444 45.557 45.100 0.021 0.000 0.623 147 G HN 0.870 nan 8.290 nan 0.000 0.514 148 D N -1.833 118.575 120.400 0.013 0.000 2.803 148 D HA 0.543 5.186 4.640 0.004 0.000 0.218 148 D C 0.339 176.641 176.300 0.004 0.000 1.245 148 D CA -0.679 53.326 54.000 0.008 0.000 0.821 148 D CB 0.287 41.089 40.800 0.003 0.000 1.626 148 D HN -0.152 nan 8.370 nan 0.000 0.487 149 N N 0.729 119.432 118.700 0.005 0.000 2.459 149 N HA -0.039 4.703 4.740 0.004 0.000 0.181 149 N C 0.536 176.039 175.510 -0.011 0.000 1.046 149 N CA 0.512 53.562 53.050 0.001 0.000 0.904 149 N CB -0.003 38.489 38.487 0.009 0.000 0.964 149 N HN 0.425 nan 8.380 nan 0.000 0.444 150 D N 0.534 120.925 120.400 -0.016 0.000 2.077 150 D HA -0.099 4.543 4.640 0.004 0.000 0.193 150 D C 1.499 177.768 176.300 -0.052 0.000 0.989 150 D CA 0.899 54.879 54.000 -0.034 0.000 0.831 150 D CB -0.407 40.369 40.800 -0.039 0.000 0.979 150 D HN 0.229 nan 8.370 nan 0.000 0.449 151 N N 0.684 119.354 118.700 -0.050 0.000 2.094 151 N HA -0.160 4.583 4.740 0.004 0.000 0.191 151 N C 2.024 177.510 175.510 -0.040 0.000 1.023 151 N CA 0.483 53.498 53.050 -0.057 0.000 0.857 151 N CB -0.393 38.069 38.487 -0.041 0.000 1.013 151 N HN 0.133 nan 8.380 nan 0.000 0.426 152 L N 1.634 122.846 121.223 -0.019 0.000 2.042 152 L HA -0.179 4.163 4.340 0.004 0.000 0.210 152 L C 2.496 179.354 176.870 -0.020 0.000 1.076 152 L CA 1.756 56.592 54.840 -0.007 0.000 0.749 152 L CB -0.829 41.228 42.059 -0.003 0.000 0.893 152 L HN 0.216 nan 8.230 nan 0.000 0.432 153 S N -0.662 115.019 115.700 -0.032 0.000 2.382 153 S HA -0.129 4.344 4.470 0.004 0.000 0.228 153 S C 2.141 176.714 174.600 -0.045 0.000 1.027 153 S CA 0.812 58.989 58.200 -0.038 0.000 0.991 153 S CB -1.030 62.147 63.200 -0.037 0.000 0.823 153 S HN 0.525 nan 8.310 nan 0.000 0.469 154 A N 2.422 125.203 122.820 -0.066 0.000 1.883 154 A HA 0.071 4.393 4.320 0.004 0.000 0.217 154 A C 2.345 179.897 177.584 -0.054 0.000 1.186 154 A CA 1.609 53.591 52.037 -0.092 0.000 0.624 154 A CB -0.995 17.905 19.000 -0.166 0.000 0.822 154 A HN 0.552 nan 8.150 nan 0.000 0.444 155 L N -0.823 120.388 121.223 -0.020 0.000 2.079 155 L HA -0.216 4.127 4.340 0.004 0.000 0.210 155 L C 3.062 179.969 176.870 0.061 0.000 1.081 155 L CA 1.122 56.002 54.840 0.067 0.000 0.752 155 L CB -0.595 41.526 42.059 0.102 0.000 0.896 155 L HN 0.445 nan 8.230 nan 0.000 0.433 156 A N 0.025 122.849 122.820 0.007 0.000 1.930 156 A HA -0.105 4.217 4.320 0.004 0.000 0.217 156 A C 2.569 180.141 177.584 -0.019 0.000 1.175 156 A CA 1.517 53.540 52.037 -0.023 0.000 0.627 156 A CB -0.648 18.328 19.000 -0.041 0.000 0.815 156 A HN 0.382 nan 8.150 nan 0.000 0.443 157 A N 0.073 122.886 122.820 -0.011 0.000 1.908 157 A HA -0.121 4.202 4.320 0.004 0.000 0.218 157 A C 2.118 179.718 177.584 0.027 0.000 1.181 157 A CA 1.619 53.654 52.037 -0.003 0.000 0.627 157 A CB -0.592 18.399 19.000 -0.015 0.000 0.818 157 A HN 0.514 nan 8.150 nan 0.000 0.445 158 I N -0.600 120.008 120.570 0.063 0.000 2.202 158 I HA -0.235 3.938 4.170 0.004 0.000 0.242 158 I C 2.361 178.562 176.117 0.140 0.000 1.091 158 I CA 1.057 62.445 61.300 0.147 0.000 1.368 158 I CB -0.383 37.770 38.000 0.254 0.000 1.058 158 I HN 0.278 nan 8.210 nan 0.000 0.410 159 L N 0.691 121.941 121.223 0.045 0.000 2.081 159 L HA -0.228 4.114 4.340 0.004 0.000 0.212 159 L C 2.533 179.354 176.870 -0.081 0.000 1.080 159 L CA 1.503 56.258 54.840 -0.143 0.000 0.754 159 L CB -0.597 41.319 42.059 -0.238 0.000 0.893 159 L HN 0.265 nan 8.230 nan 0.000 0.433 160 A N -0.582 122.216 122.820 -0.037 0.000 2.218 160 A HA 0.279 4.602 4.320 0.004 0.000 0.209 160 A C 1.602 179.185 177.584 -0.002 0.000 1.168 160 A CA 0.577 52.596 52.037 -0.029 0.000 0.804 160 A CB -0.471 18.511 19.000 -0.029 0.000 0.834 160 A HN 0.481 nan 8.150 nan 0.000 0.482 161 G N -0.593 108.220 108.800 0.023 0.000 2.338 161 G HA2 0.078 4.040 3.960 0.004 0.000 0.296 161 G HA3 0.078 4.040 3.960 0.004 0.000 0.296 161 G C 0.368 175.286 174.900 0.029 0.000 1.040 161 G CA 0.471 45.594 45.100 0.038 0.000 1.004 161 G HN 1.493 nan 8.290 nan 0.000 0.509 162 A N -0.543 122.291 122.820 0.024 0.000 2.386 162 A HA 0.595 4.917 4.320 0.004 0.000 0.248 162 A C 1.208 178.806 177.584 0.023 0.000 1.082 162 A CA 0.458 52.506 52.037 0.017 0.000 0.789 162 A CB 0.478 19.482 19.000 0.007 0.000 1.025 162 A HN 0.295 nan 8.150 nan 0.000 0.490 163 D N 0.427 120.839 120.400 0.020 0.000 2.240 163 D HA 0.075 4.718 4.640 0.004 0.000 0.206 163 D C 0.112 176.425 176.300 0.020 0.000 0.963 163 D CA 1.255 55.269 54.000 0.023 0.000 0.863 163 D CB 0.292 41.105 40.800 0.022 0.000 0.973 163 D HN 0.554 nan 8.370 nan 0.000 0.501 164 K N 0.114 120.520 120.400 0.011 0.000 2.477 164 K HA 0.502 4.825 4.320 0.004 0.000 0.255 164 K C -1.403 175.200 176.600 0.004 0.000 0.952 164 K CA -0.874 55.419 56.287 0.010 0.000 0.826 164 K CB 2.939 35.440 32.500 0.002 0.000 1.331 164 K HN -0.170 nan 8.250 nan 0.000 0.437 165 L N 2.834 124.061 121.223 0.006 0.000 2.356 165 L HA 0.494 4.836 4.340 0.004 0.000 0.277 165 L C -1.855 175.020 176.870 0.008 0.000 0.996 165 L CA -0.814 54.023 54.840 -0.004 0.000 0.822 165 L CB 1.477 43.522 42.059 -0.022 0.000 1.256 165 L HN 0.539 nan 8.230 nan 0.000 0.413 166 L N 6.319 127.546 121.223 0.007 0.000 2.294 166 L HA 0.566 4.908 4.340 0.004 0.000 0.283 166 L C -1.422 175.458 176.870 0.018 0.000 1.015 166 L CA -0.193 54.657 54.840 0.018 0.000 0.831 166 L CB 1.148 43.218 42.059 0.018 0.000 1.217 166 L HN 0.612 nan 8.230 nan 0.000 0.420 167 L N 6.536 127.773 121.223 0.023 0.000 2.264 167 L HA 0.416 4.758 4.340 0.004 0.000 0.287 167 L C -0.321 176.569 176.870 0.034 0.000 1.039 167 L CA -0.318 54.534 54.840 0.020 0.000 0.829 167 L CB 0.854 42.917 42.059 0.006 0.000 1.211 167 L HN 0.503 nan 8.230 nan 0.000 0.427 168 L N 3.155 124.401 121.223 0.038 0.000 2.371 168 L HA 0.438 4.780 4.340 0.004 0.000 0.272 168 L C 0.696 177.593 176.870 0.044 0.000 1.124 168 L CA -0.160 54.707 54.840 0.045 0.000 0.816 168 L CB 1.322 43.416 42.059 0.057 0.000 1.129 168 L HN 0.614 nan 8.230 nan 0.000 0.448 169 T N -2.941 111.638 114.554 0.042 0.000 2.924 169 T HA 0.286 4.638 4.350 0.004 0.000 0.291 169 T C 0.229 174.954 174.700 0.041 0.000 1.045 169 T CA -0.758 61.365 62.100 0.039 0.000 1.015 169 T CB 1.810 70.699 68.868 0.036 0.000 1.103 169 T HN 0.639 nan 8.240 nan 0.000 0.496 170 D N -0.331 120.092 120.400 0.039 0.000 2.349 170 D HA 0.009 4.651 4.640 0.004 0.000 0.224 170 D C 0.696 177.017 176.300 0.036 0.000 1.029 170 D CA 0.060 54.085 54.000 0.042 0.000 0.879 170 D CB -0.057 40.765 40.800 0.037 0.000 0.906 170 D HN 0.426 nan 8.370 nan 0.000 0.528 213 G N 1.018 109.823 108.800 0.009 0.000 2.394 213 G HA2 0.018 3.980 3.960 0.004 0.000 0.215 213 G HA3 0.018 3.980 3.960 0.004 0.000 0.215 213 G C 1.753 176.658 174.900 0.008 0.000 1.165 213 G CA 1.848 46.954 45.100 0.009 0.000 0.784 213 G HN 0.354 nan 8.290 nan 0.000 0.535 214 M N 1.603 121.211 119.600 0.013 0.000 2.106 214 M HA -0.027 4.455 4.480 0.004 0.000 0.259 214 M C 2.578 178.880 176.300 0.002 0.000 1.068 214 M CA 1.515 56.825 55.300 0.016 0.000 1.100 214 M CB -0.749 31.867 32.600 0.026 0.000 1.351 214 M HN 0.150 nan 8.290 nan 0.000 0.404 215 S N -0.304 115.395 115.700 -0.001 0.000 2.356 215 S HA -0.154 4.318 4.470 0.004 0.000 0.223 215 S C 1.875 176.456 174.600 -0.031 0.000 1.032 215 S CA 2.056 60.249 58.200 -0.012 0.000 1.005 215 S CB -0.826 62.370 63.200 -0.006 0.000 0.867 215 S HN 0.803 nan 8.310 nan 0.000 0.449 216 T N 0.263 114.801 114.554 -0.027 0.000 2.867 216 T HA 0.026 4.378 4.350 0.004 0.000 0.268 216 T C 1.578 176.239 174.700 -0.065 0.000 1.057 216 T CA 1.002 63.078 62.100 -0.039 0.000 1.136 216 T CB -0.256 68.597 68.868 -0.024 0.000 0.874 216 T HN 0.278 nan 8.240 nan 0.000 0.466 217 K N 0.719 121.084 120.400 -0.058 0.000 2.097 217 K HA 0.159 4.481 4.320 0.004 0.000 0.205 217 K C 2.247 178.746 176.600 -0.168 0.000 1.050 217 K CA 1.063 57.299 56.287 -0.085 0.000 0.938 217 K CB -0.345 32.133 32.500 -0.037 0.000 0.718 217 K HN 0.348 nan 8.250 nan 0.000 0.442 218 L N 0.803 121.940 121.223 -0.144 0.000 2.093 218 L HA -0.197 4.145 4.340 0.004 0.000 0.208 218 L C 2.360 179.092 176.870 -0.230 0.000 1.085 218 L CA 1.213 55.925 54.840 -0.214 0.000 0.755 218 L CB -0.353 41.656 42.059 -0.084 0.000 0.904 218 L HN 0.239 nan 8.230 nan 0.000 0.435 219 Q N -0.092 119.615 119.800 -0.156 0.000 2.079 219 Q HA -0.146 4.196 4.340 0.004 0.000 0.200 219 Q C 2.492 178.373 176.000 -0.197 0.000 0.974 219 Q CA 1.479 57.194 55.803 -0.146 0.000 0.840 219 Q CB -0.255 28.424 28.738 -0.098 0.000 0.898 219 Q HN 0.541 nan 8.270 nan 0.000 0.430 220 A N 1.304 124.007 122.820 -0.195 0.000 1.902 220 A HA -0.126 4.197 4.320 0.004 0.000 0.217 220 A C 2.327 179.749 177.584 -0.271 0.000 1.181 220 A CA 1.598 53.511 52.037 -0.207 0.000 0.623 220 A CB -0.833 18.074 19.000 -0.155 0.000 0.818 220 A HN 0.391 nan 8.150 nan 0.000 0.443 221 A N -0.293 122.305 122.820 -0.370 0.000 1.933 221 A HA -0.186 4.136 4.320 0.004 0.000 0.218 221 A C 1.844 179.198 177.584 -0.383 0.000 1.175 221 A CA 2.201 53.925 52.037 -0.521 0.000 0.628 221 A CB -0.591 17.689 19.000 -1.200 0.000 0.814 221 A HN 0.551 nan 8.150 nan 0.000 0.444 222 D N -0.717 119.489 120.400 -0.322 0.000 2.103 222 D HA -0.090 4.553 4.640 0.004 0.000 0.199 222 D C 1.864 178.027 176.300 -0.227 0.000 0.978 222 D CA 1.379 55.254 54.000 -0.209 0.000 0.829 222 D CB -0.107 40.601 40.800 -0.153 0.000 0.981 222 D HN 0.107 nan 8.370 nan 0.000 0.464 223 V N 0.898 120.603 119.914 -0.348 0.000 2.287 223 V HA -0.262 3.861 4.120 0.004 0.000 0.248 223 V C 2.566 178.351 176.094 -0.514 0.000 1.053 223 V CA 2.006 63.902 62.300 -0.675 0.000 1.027 223 V CB -0.985 30.384 31.823 -0.756 0.000 0.646 223 V HN 0.340 nan 8.190 nan 0.000 0.447 224 A N -1.127 121.504 122.820 -0.313 0.000 1.877 224 A HA -0.255 4.068 4.320 0.004 0.000 0.216 224 A C 2.351 179.879 177.584 -0.095 0.000 1.186 224 A CA 2.209 54.138 52.037 -0.180 0.000 0.620 224 A CB -1.175 17.743 19.000 -0.137 0.000 0.822 224 A HN 0.598 nan 8.150 nan 0.000 0.443 225 C N -0.952 118.299 119.300 -0.083 0.000 2.425 225 C HA -0.071 4.392 4.460 0.004 0.000 0.277 225 C C 2.845 177.846 174.990 0.019 0.000 1.280 225 C CA 1.092 60.107 59.018 -0.004 0.000 1.744 225 C CB -1.400 26.356 27.740 0.026 0.000 1.989 225 C HN 0.592 nan 8.230 nan 0.000 0.491 226 R N 1.041 121.546 120.500 0.008 0.000 2.120 226 R HA -0.054 4.288 4.340 0.004 0.000 0.234 226 R C 2.060 178.426 176.300 0.110 0.000 1.123 226 R CA 1.444 57.590 56.100 0.077 0.000 0.975 226 R CB -0.334 30.057 30.300 0.151 0.000 0.866 226 R HN 0.514 nan 8.270 nan 0.000 0.446 227 A N 0.084 122.958 122.820 0.089 0.000 2.259 227 A HA 0.229 4.552 4.320 0.004 0.000 0.208 227 A C 1.253 178.881 177.584 0.073 0.000 1.201 227 A CA 0.696 52.801 52.037 0.113 0.000 0.824 227 A CB -0.138 18.929 19.000 0.112 0.000 0.838 227 A HN 0.445 nan 8.150 nan 0.000 0.485 228 G N -0.974 107.860 108.800 0.056 0.000 2.132 228 G HA2 -0.197 3.765 3.960 0.004 0.000 0.234 228 G HA3 -0.197 3.765 3.960 0.004 0.000 0.234 228 G C -0.060 174.869 174.900 0.047 0.000 0.989 228 G CA 0.181 45.312 45.100 0.052 0.000 0.676 228 G HN 0.492 nan 8.290 nan 0.000 0.522 229 I N 1.472 122.064 120.570 0.037 0.000 2.339 229 I HA 0.292 4.465 4.170 0.004 0.000 0.290 229 I C -0.333 175.809 176.117 0.041 0.000 0.994 229 I CA -1.053 60.266 61.300 0.031 0.000 1.191 229 I CB 1.163 39.170 38.000 0.012 0.000 1.343 229 I HN -0.108 nan 8.210 nan 0.000 0.458 230 D N 4.881 125.317 120.400 0.060 0.000 2.488 230 D HA 0.123 4.765 4.640 0.004 0.000 0.238 230 D C -0.117 176.225 176.300 0.070 0.000 1.138 230 D CA 0.648 54.698 54.000 0.084 0.000 0.873 230 D CB 0.896 41.747 40.800 0.085 0.000 1.183 230 D HN 0.421 nan 8.370 nan 0.000 0.458 231 T N 2.321 116.943 114.554 0.114 0.000 2.824 231 T HA 0.592 4.944 4.350 0.004 0.000 0.282 231 T C -0.038 174.797 174.700 0.225 0.000 0.993 231 T CA -0.554 61.614 62.100 0.112 0.000 0.967 231 T CB 0.937 69.805 68.868 0.001 0.000 0.960 231 T HN 0.079 nan 8.240 nan 0.000 0.441 232 I N 3.065 123.721 120.570 0.143 0.000 2.436 232 I HA 0.469 4.641 4.170 0.004 0.000 0.289 232 I C -0.512 175.681 176.117 0.126 0.000 1.010 232 I CA -0.513 60.867 61.300 0.132 0.000 1.098 232 I CB 1.661 39.692 38.000 0.052 0.000 1.266 232 I HN 0.564 nan 8.210 nan 0.000 0.434 233 I N 5.710 126.379 120.570 0.165 0.000 2.321 233 I HA 0.787 4.959 4.170 0.004 0.000 0.291 233 I C 0.064 176.220 176.117 0.065 0.000 0.998 233 I CA -0.199 61.173 61.300 0.119 0.000 1.227 233 I CB 1.194 39.297 38.000 0.172 0.000 1.368 233 I HN 0.709 nan 8.210 nan 0.000 0.466 234 A N 4.693 127.540 122.820 0.046 0.000 2.606 234 A HA 0.858 5.181 4.320 0.004 0.000 0.293 234 A C -0.786 176.816 177.584 0.029 0.000 1.082 234 A CA -0.728 51.325 52.037 0.028 0.000 0.685 234 A CB 1.314 20.326 19.000 0.019 0.000 1.284 234 A HN 0.739 nan 8.150 nan 0.000 0.408 235 A N 0.206 123.039 122.820 0.022 0.000 2.492 235 A HA 0.478 4.801 4.320 0.004 0.000 0.254 235 A C 1.423 179.022 177.584 0.025 0.000 1.091 235 A CA 0.391 52.443 52.037 0.024 0.000 0.768 235 A CB -0.242 18.768 19.000 0.017 0.000 1.028 235 A HN 2.055 nan 8.150 nan 0.000 0.498 236 G N 1.232 110.054 108.800 0.036 0.000 2.448 236 G HA2 -0.159 3.803 3.960 0.004 0.000 0.219 236 G HA3 -0.159 3.803 3.960 0.004 0.000 0.219 236 G C 1.470 176.385 174.900 0.024 0.000 1.127 236 G CA 1.276 46.400 45.100 0.041 0.000 0.766 236 G HN 1.207 nan 8.290 nan 0.000 0.552 237 S N -0.900 114.811 115.700 0.019 0.000 2.593 237 S HA 0.195 4.668 4.470 0.004 0.000 0.217 237 S C 0.849 175.437 174.600 -0.019 0.000 0.966 237 S CA -0.114 58.081 58.200 -0.008 0.000 0.914 237 S CB 0.119 63.321 63.200 0.003 0.000 0.776 237 S HN 0.330 nan 8.310 nan 0.000 0.523 238 K N 2.912 123.307 120.400 -0.008 0.000 2.312 238 K HA 0.308 4.631 4.320 0.004 0.000 0.287 238 K C -2.862 173.728 176.600 -0.017 0.000 1.062 238 K CA -2.203 54.078 56.287 -0.011 0.000 0.934 238 K CB 0.327 32.824 32.500 -0.005 0.000 1.027 238 K HN 0.050 nan 8.250 nan 0.000 0.478 239 P HA 0.008 nan 4.420 nan 0.000 0.264 239 P C 0.139 177.429 177.300 -0.017 0.000 1.193 239 P CA 0.592 63.678 63.100 -0.024 0.000 0.763 239 P CB 0.721 32.407 31.700 -0.023 0.000 0.810 240 G N 2.045 110.834 108.800 -0.018 0.000 2.203 240 G HA2 -0.322 3.640 3.960 0.004 0.000 0.263 240 G HA3 -0.322 3.640 3.960 0.004 0.000 0.263 240 G C 0.992 175.886 174.900 -0.010 0.000 1.012 240 G CA 0.233 45.324 45.100 -0.014 0.000 0.749 240 G HN 0.512 nan 8.290 nan 0.000 0.512 241 V N 0.278 120.187 119.914 -0.009 0.000 2.287 241 V HA -0.197 3.925 4.120 0.004 0.000 0.248 241 V C 2.652 178.745 176.094 -0.003 0.000 1.053 241 V CA 2.746 65.044 62.300 -0.004 0.000 1.027 241 V CB -0.290 31.534 31.823 0.002 0.000 0.646 241 V HN 0.598 nan 8.190 nan 0.000 0.447 242 I N 0.225 120.794 120.570 -0.001 0.000 2.252 242 I HA -0.094 4.079 4.170 0.004 0.000 0.245 242 I C 2.588 178.696 176.117 -0.014 0.000 1.102 242 I CA 1.446 62.746 61.300 -0.001 0.000 1.385 242 I CB -1.057 36.949 38.000 0.010 0.000 1.064 242 I HN 0.440 nan 8.210 nan 0.000 0.414 243 G N 0.582 109.375 108.800 -0.013 0.000 2.418 243 G HA2 -0.242 3.721 3.960 0.004 0.000 0.217 243 G HA3 -0.242 3.721 3.960 0.004 0.000 0.217 243 G C 1.227 176.115 174.900 -0.020 0.000 1.158 243 G CA 0.885 45.975 45.100 -0.016 0.000 0.771 243 G HN 0.264 nan 8.290 nan 0.000 0.545 244 D N 0.180 120.572 120.400 -0.014 0.000 2.104 244 D HA -0.098 4.544 4.640 0.004 0.000 0.194 244 D C 2.759 179.049 176.300 -0.017 0.000 0.994 244 D CA 0.720 54.713 54.000 -0.013 0.000 0.830 244 D CB -0.519 40.275 40.800 -0.010 0.000 0.959 244 D HN 0.175 nan 8.370 nan 0.000 0.452 245 V N 0.688 120.592 119.914 -0.018 0.000 2.343 245 V HA -0.266 3.857 4.120 0.004 0.000 0.247 245 V C 2.342 178.417 176.094 -0.033 0.000 1.051 245 V CA 1.590 63.879 62.300 -0.018 0.000 1.036 245 V CB -0.384 31.432 31.823 -0.011 0.000 0.654 245 V HN 0.166 nan 8.190 nan 0.000 0.451 246 M N -0.347 119.219 119.600 -0.057 0.000 2.175 246 M HA -0.118 4.364 4.480 0.004 0.000 0.264 246 M C 1.994 178.242 176.300 -0.086 0.000 1.063 246 M CA 1.727 56.962 55.300 -0.108 0.000 1.119 246 M CB -0.536 31.950 32.600 -0.189 0.000 1.377 246 M HN 0.248 nan 8.290 nan 0.000 0.415 247 E N -0.732 119.439 120.200 -0.050 0.000 2.150 247 E HA -0.007 4.346 4.350 0.004 0.000 0.193 247 E C 1.222 177.817 176.600 -0.009 0.000 0.985 247 E CA 1.183 57.571 56.400 -0.021 0.000 0.814 247 E CB -0.102 29.594 29.700 -0.007 0.000 0.752 247 E HN 0.718 nan 8.360 nan 0.000 0.466 248 G N 1.053 109.848 108.800 -0.010 0.000 2.154 248 G HA2 -0.226 3.737 3.960 0.004 0.000 0.186 248 G HA3 -0.226 3.737 3.960 0.004 0.000 0.186 248 G C 0.247 175.147 174.900 0.000 0.000 1.000 248 G CA -0.034 45.067 45.100 0.001 0.000 0.664 248 G HN 0.157 nan 8.290 nan 0.000 0.513 249 I N 2.213 122.780 120.570 -0.005 0.000 2.533 249 I HA 0.276 4.448 4.170 0.004 0.000 0.284 249 I C 1.341 177.451 176.117 -0.011 0.000 1.109 249 I CA 0.111 61.407 61.300 -0.006 0.000 1.412 249 I CB 1.422 39.419 38.000 -0.006 0.000 1.396 249 I HN 0.186 nan 8.210 nan 0.000 0.543 250 S N 6.485 122.177 115.700 -0.014 0.000 2.571 250 S HA 0.214 4.686 4.470 0.004 0.000 0.297 250 S C -0.546 174.039 174.600 -0.025 0.000 1.234 250 S CA -0.250 57.936 58.200 -0.024 0.000 1.120 250 S CB -0.032 63.152 63.200 -0.026 0.000 0.923 250 S HN 0.461 nan 8.310 nan 0.000 0.504 251 V N 5.529 125.426 119.914 -0.028 0.000 2.969 251 V HA 0.725 4.848 4.120 0.004 0.000 0.304 251 V C 0.540 176.618 176.094 -0.027 0.000 1.192 251 V CA 0.612 62.898 62.300 -0.023 0.000 0.962 251 V CB 1.228 33.042 31.823 -0.015 0.000 1.045 251 V HN 1.491 nan 8.190 nan 0.000 0.428 252 G N 4.802 113.587 108.800 -0.024 0.000 2.598 252 G HA2 -0.192 3.771 3.960 0.004 0.000 0.269 252 G HA3 -0.192 3.771 3.960 0.004 0.000 0.269 252 G C 0.013 174.879 174.900 -0.058 0.000 1.289 252 G CA 0.136 45.222 45.100 -0.023 0.000 0.926 252 G HN 1.439 nan 8.290 nan 0.000 0.567 253 T N 0.984 115.502 114.554 -0.060 0.000 2.743 253 T HA 0.499 4.851 4.350 0.004 0.000 0.292 253 T C 0.042 174.591 174.700 -0.252 0.000 0.972 253 T CA -0.183 61.814 62.100 -0.172 0.000 0.967 253 T CB 1.454 70.233 68.868 -0.149 0.000 0.926 253 T HN 0.788 nan 8.240 nan 0.000 0.459 254 L N 4.579 125.585 121.223 -0.362 0.000 2.292 254 L HA 0.610 4.952 4.340 0.004 0.000 0.284 254 L C -1.402 175.096 176.870 -0.620 0.000 1.065 254 L CA -0.377 54.257 54.840 -0.344 0.000 0.806 254 L CB 0.017 41.901 42.059 -0.291 0.000 1.175 254 L HN 0.510 nan 8.230 nan 0.000 0.431 255 F N 4.189 124.046 119.950 -0.155 0.000 2.403 255 F HA 0.387 4.917 4.527 0.005 0.000 0.355 255 F C 0.231 175.972 175.800 -0.100 0.000 1.119 255 F CA -0.728 57.193 58.000 -0.131 0.000 1.007 255 F CB 0.660 39.622 39.000 -0.063 0.000 1.194 255 F HN 0.402 nan 8.300 nan 0.000 0.443 256 H N 2.184 121.324 119.070 0.116 0.000 2.886 256 H HA 0.267 4.826 4.556 0.004 0.000 0.329 256 H C 0.400 175.780 175.328 0.087 0.000 1.044 256 H CA -0.270 55.824 56.048 0.077 0.000 1.456 256 H CB 0.775 30.562 29.762 0.041 0.000 1.464 256 H HN 0.798 nan 8.280 nan 0.000 0.573 257 A N 3.760 126.699 122.820 0.198 0.000 2.586 257 A HA -0.073 4.249 4.320 0.004 0.000 0.231 257 A C 0.809 178.453 177.584 0.100 0.000 1.055 257 A CA -0.077 52.031 52.037 0.117 0.000 0.756 257 A CB -0.061 18.989 19.000 0.084 0.000 0.988 257 A HN 0.849 nan 8.150 nan 0.000 0.509 258 Q N 1.135 120.980 119.800 0.074 0.000 2.300 258 Q HA 0.286 4.628 4.340 0.004 0.000 0.280 258 Q C 1.319 177.343 176.000 0.040 0.000 1.033 258 Q CA 0.298 56.136 55.803 0.058 0.000 0.903 258 Q CB 0.610 29.380 28.738 0.053 0.000 1.195 258 Q HN 0.896 nan 8.270 nan 0.000 0.386 259 A N 3.463 126.298 122.820 0.026 0.000 1.869 259 A HA -0.164 4.158 4.320 0.004 0.000 0.218 259 A C 1.218 178.810 177.584 0.013 0.000 1.203 259 A CA 2.154 54.195 52.037 0.007 0.000 0.638 259 A CB -0.487 18.513 19.000 -0.001 0.000 0.831 259 A HN 0.719 nan 8.150 nan 0.000 0.450 260 T N 0.592 115.157 114.554 0.018 0.000 2.893 260 T HA 0.544 4.897 4.350 0.004 0.000 0.324 260 T C -2.869 171.847 174.700 0.026 0.000 1.082 260 T CA -2.258 59.853 62.100 0.019 0.000 0.983 260 T CB 1.296 70.172 68.868 0.013 0.000 1.005 260 T HN 0.168 nan 8.240 nan 0.000 0.475 261 P HA 0.263 nan 4.420 nan 0.000 0.274 261 P C 0.203 177.526 177.300 0.039 0.000 1.237 261 P CA -0.858 62.268 63.100 0.044 0.000 0.793 261 P CB 0.609 32.340 31.700 0.051 0.000 0.977 262 L N 1.403 122.655 121.223 0.048 0.000 2.615 262 L HA -0.073 4.270 4.340 0.004 0.000 0.284 262 L C 0.887 177.770 176.870 0.022 0.000 1.237 262 L CA 0.636 55.492 54.840 0.026 0.000 0.905 262 L CB -0.601 41.484 42.059 0.043 0.000 1.149 262 L HN 0.375 nan 8.230 nan 0.000 0.499 263 E N 3.309 123.509 120.200 -0.001 0.000 2.708 263 E HA -0.227 4.126 4.350 0.004 0.000 0.260 263 E C 0.887 177.498 176.600 0.018 0.000 0.937 263 E CA 0.318 56.722 56.400 0.007 0.000 0.953 263 E CB 0.468 30.165 29.700 -0.006 0.000 0.915 263 E HN 0.698 nan 8.360 nan 0.000 0.487 264 N N 3.856 122.583 118.700 0.044 0.000 2.094 264 N HA -0.232 4.510 4.740 0.004 0.000 0.191 264 N C 1.655 177.215 175.510 0.083 0.000 1.023 264 N CA 2.066 55.160 53.050 0.073 0.000 0.857 264 N CB 0.043 38.578 38.487 0.081 0.000 1.013 264 N HN 0.501 nan 8.380 nan 0.000 0.426 265 R N 0.310 120.853 120.500 0.073 0.000 2.241 265 R HA -0.067 4.276 4.340 0.004 0.000 0.224 265 R C 1.334 177.708 176.300 0.124 0.000 1.101 265 R CA 1.521 57.686 56.100 0.109 0.000 0.995 265 R CB -0.398 29.953 30.300 0.083 0.000 0.870 265 R HN 0.394 nan 8.270 nan 0.000 0.463 266 K N 0.345 120.733 120.400 -0.021 0.000 2.387 266 K HA 0.218 4.540 4.320 0.004 0.000 0.203 266 K C 1.207 177.559 176.600 -0.414 0.000 1.030 266 K CA -0.392 55.752 56.287 -0.237 0.000 1.099 266 K CB 0.398 32.747 32.500 -0.252 0.000 0.863 266 K HN 0.019 nan 8.250 nan 0.000 0.529 267 R N 1.131 121.515 120.500 -0.193 0.000 2.193 267 R HA -0.069 4.274 4.340 0.004 0.000 0.229 267 R C 1.777 177.909 176.300 -0.280 0.000 1.110 267 R CA 1.706 57.730 56.100 -0.128 0.000 0.988 267 R CB -0.240 30.123 30.300 0.106 0.000 0.871 267 R HN 0.563 nan 8.270 nan 0.000 0.458 268 W N 0.698 121.609 121.300 -0.648 0.000 2.465 268 W HA -0.075 4.587 4.660 0.003 0.000 0.268 268 W C 1.008 177.248 176.519 -0.464 0.000 1.242 268 W CA 0.494 57.160 57.345 -1.131 0.000 1.248 268 W CB -0.523 28.119 29.460 -1.364 0.000 1.118 268 W HN 0.008 nan 8.180 nan 0.000 0.587 269 I N 0.426 120.303 120.570 -1.156 0.000 2.454 269 I HA -0.250 3.922 4.170 0.004 0.000 0.254 269 I C 2.375 178.250 176.117 -0.404 0.000 1.156 269 I CA 1.397 62.096 61.300 -1.001 0.000 1.433 269 I CB -0.768 36.589 38.000 -1.072 0.000 1.082 269 I HN -0.213 nan 8.210 nan 0.000 0.432 270 F N 0.870 120.656 119.950 -0.274 0.000 2.250 270 F HA -0.187 4.343 4.527 0.004 0.000 0.301 270 F C 2.436 178.226 175.800 -0.017 0.000 1.077 270 F CA 1.018 58.944 58.000 -0.124 0.000 1.348 270 F CB -0.363 38.585 39.000 -0.087 0.000 1.040 270 F HN 0.109 nan 8.300 nan 0.000 0.509 271 G N -0.575 108.352 108.800 0.212 0.000 2.492 271 G HA2 0.171 4.133 3.960 0.004 0.000 0.214 271 G HA3 0.171 4.133 3.960 0.004 0.000 0.214 271 G C 0.674 175.699 174.900 0.208 0.000 1.147 271 G CA 0.364 45.616 45.100 0.253 0.000 0.809 271 G HN 0.344 nan 8.290 nan 0.000 0.533 272 A N 1.417 124.344 122.820 0.178 0.000 2.462 272 A HA 0.531 4.854 4.320 0.004 0.000 0.243 272 A C -2.175 175.468 177.584 0.099 0.000 1.076 272 A CA -0.865 51.269 52.037 0.161 0.000 0.773 272 A CB 0.264 19.360 19.000 0.160 0.000 1.010 272 A HN 0.193 nan 8.150 nan 0.000 0.493 273 P HA 0.348 nan 4.420 nan 0.000 0.293 273 P C -2.786 174.484 177.300 -0.050 0.000 1.313 273 P CA -1.697 61.415 63.100 0.020 0.000 0.787 273 P CB 0.503 32.224 31.700 0.035 0.000 0.910 274 P HA 0.062 nan 4.420 nan 0.000 0.264 274 P C 0.683 177.891 177.300 -0.153 0.000 1.193 274 P CA 0.186 63.138 63.100 -0.247 0.000 0.763 274 P CB 0.383 31.826 31.700 -0.427 0.000 0.810 275 A N 2.953 125.679 122.820 -0.156 0.000 2.218 275 A HA 0.472 4.794 4.320 0.004 0.000 0.209 275 A C 0.998 178.576 177.584 -0.009 0.000 1.168 275 A CA 1.196 53.201 52.037 -0.053 0.000 0.804 275 A CB -0.409 18.596 19.000 0.009 0.000 0.834 275 A HN 0.643 nan 8.150 nan 0.000 0.482 276 G N -0.716 107.977 108.800 -0.177 0.000 2.495 276 G HA2 0.500 4.462 3.960 0.004 0.000 0.294 276 G HA3 0.500 4.462 3.960 0.004 0.000 0.294 276 G C -1.599 173.198 174.900 -0.173 0.000 1.397 276 G CA -0.194 44.883 45.100 -0.038 0.000 0.790 276 G HN 0.387 nan 8.290 nan 0.000 0.486 277 E N -0.893 119.299 120.200 -0.013 0.000 2.266 277 E HA 0.721 5.073 4.350 0.004 0.000 0.268 277 E C -1.352 175.273 176.600 0.042 0.000 0.879 277 E CA -0.972 55.406 56.400 -0.038 0.000 0.762 277 E CB 2.733 32.415 29.700 -0.029 0.000 1.199 277 E HN 0.381 nan 8.360 nan 0.000 0.422 278 I N 2.230 122.807 120.570 0.010 0.000 2.433 278 I HA 0.276 4.449 4.170 0.004 0.000 0.292 278 I C -0.611 175.521 176.117 0.024 0.000 1.001 278 I CA -0.679 60.649 61.300 0.048 0.000 1.119 278 I CB 2.243 40.270 38.000 0.045 0.000 1.289 278 I HN 0.588 nan 8.210 nan 0.000 0.438 279 T N 5.317 119.887 114.554 0.027 0.000 2.859 279 T HA 0.635 4.987 4.350 0.004 0.000 0.281 279 T C -0.399 174.304 174.700 0.006 0.000 1.005 279 T CA -0.538 61.570 62.100 0.013 0.000 1.025 279 T CB 2.314 71.189 68.868 0.012 0.000 0.977 279 T HN 0.207 nan 8.240 nan 0.000 0.458 280 V N 1.581 121.494 119.914 -0.001 0.000 3.078 280 V HA 0.356 4.479 4.120 0.004 0.000 0.311 280 V C -0.599 175.487 176.094 -0.013 0.000 1.138 280 V CA -0.989 61.307 62.300 -0.007 0.000 1.007 280 V CB 2.553 34.373 31.823 -0.005 0.000 1.045 280 V HN 0.854 nan 8.190 nan 0.000 0.432 281 D N 1.149 121.538 120.400 -0.019 0.000 2.378 281 D HA 0.051 4.694 4.640 0.004 0.000 0.238 281 D C 0.959 177.249 176.300 -0.016 0.000 1.180 281 D CA 0.294 54.282 54.000 -0.021 0.000 0.895 281 D CB 0.994 41.778 40.800 -0.027 0.000 1.192 281 D HN 0.745 nan 8.370 nan 0.000 0.438 282 E N 0.667 120.857 120.200 -0.016 0.000 2.085 282 E HA -0.131 4.221 4.350 0.004 0.000 0.194 282 E C 1.912 178.504 176.600 -0.013 0.000 0.994 282 E CA 1.856 58.248 56.400 -0.013 0.000 0.801 282 E CB -0.442 29.251 29.700 -0.012 0.000 0.743 282 E HN 0.592 nan 8.360 nan 0.000 0.453 283 G N 0.024 108.816 108.800 -0.015 0.000 2.404 283 G HA2 -0.178 3.784 3.960 0.004 0.000 0.215 283 G HA3 -0.178 3.784 3.960 0.004 0.000 0.215 283 G C 1.706 176.598 174.900 -0.015 0.000 1.174 283 G CA 0.948 46.040 45.100 -0.013 0.000 0.780 283 G HN 0.439 nan 8.290 nan 0.000 0.537 284 A N 0.458 123.268 122.820 -0.017 0.000 1.902 284 A HA -0.040 4.282 4.320 0.004 0.000 0.217 284 A C 2.518 180.092 177.584 -0.017 0.000 1.181 284 A CA 2.520 54.547 52.037 -0.017 0.000 0.623 284 A CB -1.119 17.870 19.000 -0.018 0.000 0.818 284 A HN 0.294 nan 8.150 nan 0.000 0.443 285 T N 0.498 115.043 114.554 -0.015 0.000 2.597 285 T HA -0.177 4.176 4.350 0.004 0.000 0.267 285 T C 2.232 176.924 174.700 -0.015 0.000 1.053 285 T CA 2.213 64.304 62.100 -0.014 0.000 1.165 285 T CB -0.649 68.213 68.868 -0.011 0.000 0.863 285 T HN 0.656 nan 8.240 nan 0.000 0.427 286 A N 1.482 124.294 122.820 -0.013 0.000 1.883 286 A HA 0.069 4.391 4.320 0.004 0.000 0.217 286 A C 2.684 180.259 177.584 -0.015 0.000 1.186 286 A CA 2.143 54.172 52.037 -0.013 0.000 0.624 286 A CB -1.263 17.731 19.000 -0.010 0.000 0.822 286 A HN 0.548 nan 8.150 nan 0.000 0.444 287 A N -0.400 122.410 122.820 -0.017 0.000 1.940 287 A HA -0.123 4.199 4.320 0.004 0.000 0.219 287 A C 2.132 179.700 177.584 -0.026 0.000 1.176 287 A CA 1.730 53.755 52.037 -0.020 0.000 0.631 287 A CB -0.565 18.423 19.000 -0.020 0.000 0.814 287 A HN 0.530 nan 8.150 nan 0.000 0.446 288 I N -0.858 119.696 120.570 -0.027 0.000 2.277 288 I HA -0.155 4.018 4.170 0.004 0.000 0.243 288 I C 2.329 178.427 176.117 -0.032 0.000 1.094 288 I CA 0.819 62.099 61.300 -0.034 0.000 1.393 288 I CB -0.199 37.781 38.000 -0.033 0.000 1.078 288 I HN 0.262 nan 8.210 nan 0.000 0.417 289 L N 0.024 121.231 121.223 -0.025 0.000 2.072 289 L HA -0.124 4.219 4.340 0.004 0.000 0.205 289 L C 2.369 179.227 176.870 -0.019 0.000 1.079 289 L CA 1.384 56.211 54.840 -0.022 0.000 0.752 289 L CB -0.475 41.573 42.059 -0.017 0.000 0.906 289 L HN 0.223 nan 8.230 nan 0.000 0.436 290 E N 0.006 120.196 120.200 -0.017 0.000 2.022 290 E HA -0.113 4.240 4.350 0.004 0.000 0.190 290 E C 2.151 178.741 176.600 -0.016 0.000 0.973 290 E CA 0.625 57.017 56.400 -0.014 0.000 0.816 290 E CB 0.052 29.746 29.700 -0.011 0.000 0.781 290 E HN 0.149 nan 8.360 nan 0.000 0.456 291 R N -0.232 120.257 120.500 -0.018 0.000 2.316 291 R HA 0.048 4.391 4.340 0.004 0.000 0.202 291 R C 0.971 177.255 176.300 -0.026 0.000 1.029 291 R CA 0.751 56.840 56.100 -0.020 0.000 1.018 291 R CB -0.125 30.163 30.300 -0.019 0.000 0.888 291 R HN 0.382 nan 8.270 nan 0.000 0.471 292 G N 0.138 108.920 108.800 -0.031 0.000 2.233 292 G HA2 -0.320 3.643 3.960 0.004 0.000 0.270 292 G HA3 -0.320 3.643 3.960 0.004 0.000 0.270 292 G C 0.010 174.878 174.900 -0.053 0.000 1.011 292 G CA 0.635 45.711 45.100 -0.040 0.000 0.762 292 G HN 0.351 nan 8.290 nan 0.000 0.511 293 S N -0.559 115.109 115.700 -0.054 0.000 2.624 293 S HA 0.617 5.089 4.470 0.004 0.000 0.263 293 S C 1.095 175.637 174.600 -0.097 0.000 1.287 293 S CA -0.019 58.137 58.200 -0.074 0.000 0.990 293 S CB 1.200 64.368 63.200 -0.055 0.000 0.950 293 S HN 0.490 nan 8.310 nan 0.000 0.561 294 S N 0.406 116.022 115.700 -0.141 0.000 2.608 294 S HA 0.289 4.762 4.470 0.004 0.000 0.261 294 S C -0.334 174.223 174.600 -0.072 0.000 1.314 294 S CA -0.507 57.599 58.200 -0.155 0.000 0.992 294 S CB 0.207 63.250 63.200 -0.262 0.000 0.935 294 S HN 0.466 nan 8.310 nan 0.000 0.564 295 L N 2.815 124.016 121.223 -0.038 0.000 2.265 295 L HA 0.470 4.813 4.340 0.004 0.000 0.289 295 L C -1.019 175.860 176.870 0.014 0.000 1.033 295 L CA -0.001 54.834 54.840 -0.008 0.000 0.814 295 L CB -0.026 42.035 42.059 0.003 0.000 1.203 295 L HN 0.479 nan 8.230 nan 0.000 0.423 296 L N 7.172 128.399 121.223 0.007 0.000 2.375 296 L HA 0.421 4.763 4.340 0.004 0.000 0.271 296 L C -1.179 175.693 176.870 0.002 0.000 1.107 296 L CA -1.654 53.196 54.840 0.017 0.000 0.806 296 L CB 0.647 42.716 42.059 0.017 0.000 1.146 296 L HN 0.483 nan 8.230 nan 0.000 0.447 297 P HA -0.148 nan 4.420 nan 0.000 0.225 297 P C 1.150 178.417 177.300 -0.054 0.000 1.148 297 P CA 0.769 63.851 63.100 -0.030 0.000 0.779 297 P CB 0.226 31.889 31.700 -0.061 0.000 0.780 298 K N 1.444 121.804 120.400 -0.066 0.000 2.074 298 K HA -0.126 4.196 4.320 0.004 0.000 0.209 298 K C 2.069 178.605 176.600 -0.106 0.000 1.048 298 K CA 2.205 58.416 56.287 -0.127 0.000 0.926 298 K CB -1.528 30.896 32.500 -0.128 0.000 0.713 298 K HN 0.151 nan 8.250 nan 0.000 0.444 299 G N -0.148 108.615 108.800 -0.062 0.000 2.920 299 G HA2 0.120 4.082 3.960 0.004 0.000 0.208 299 G HA3 0.120 4.082 3.960 0.004 0.000 0.208 299 G C 0.298 175.174 174.900 -0.040 0.000 1.159 299 G CA -0.196 44.875 45.100 -0.049 0.000 0.784 299 G HN 0.255 nan 8.290 nan 0.000 0.535 300 I N 0.865 121.412 120.570 -0.038 0.000 2.471 300 I HA 0.136 4.309 4.170 0.004 0.000 0.286 300 I C 1.119 177.216 176.117 -0.032 0.000 1.079 300 I CA -0.376 60.912 61.300 -0.021 0.000 1.398 300 I CB 1.536 39.534 38.000 -0.003 0.000 1.403 300 I HN -0.092 nan 8.210 nan 0.000 0.530 301 K N 3.622 124.010 120.400 -0.020 0.000 2.244 301 K HA 0.135 4.457 4.320 0.004 0.000 0.200 301 K C 0.490 177.083 176.600 -0.011 0.000 1.052 301 K CA 0.638 56.911 56.287 -0.023 0.000 0.980 301 K CB 0.391 32.879 32.500 -0.019 0.000 0.838 301 K HN 0.809 nan 8.250 nan 0.000 0.481 302 S N -1.042 114.662 115.700 0.006 0.000 2.615 302 S HA 0.563 5.036 4.470 0.004 0.000 0.269 302 S C -1.037 173.589 174.600 0.044 0.000 1.161 302 S CA -0.932 57.279 58.200 0.018 0.000 0.817 302 S CB 2.239 65.448 63.200 0.015 0.000 1.131 302 S HN -0.195 nan 8.310 nan 0.000 0.467 303 V N 1.478 121.426 119.914 0.057 0.000 2.567 303 V HA 0.586 4.709 4.120 0.004 0.000 0.298 303 V C -0.717 175.439 176.094 0.103 0.000 1.047 303 V CA -0.441 61.924 62.300 0.108 0.000 0.880 303 V CB 1.709 33.597 31.823 0.109 0.000 1.009 303 V HN 1.074 nan 8.190 nan 0.000 0.429 304 T N 2.752 117.392 114.554 0.144 0.000 2.824 304 T HA 0.851 5.203 4.350 0.004 0.000 0.280 304 T C 0.327 175.145 174.700 0.198 0.000 0.995 304 T CA 0.179 62.352 62.100 0.121 0.000 1.009 304 T CB 1.551 70.468 68.868 0.081 0.000 0.955 304 T HN 1.670 nan 8.240 nan 0.000 0.452 305 G N 2.629 111.505 108.800 0.127 0.000 2.603 305 G HA2 -0.111 3.852 3.960 0.004 0.000 0.686 305 G HA3 -0.111 3.852 3.960 0.004 0.000 0.686 305 G C -1.408 173.524 174.900 0.054 0.000 1.286 305 G CA -1.145 44.044 45.100 0.149 0.000 0.871 305 G HN 0.724 nan 8.290 nan 0.000 0.568 306 N N 0.318 119.051 118.700 0.056 0.000 2.424 306 N HA 0.763 5.506 4.740 0.004 0.000 0.271 306 N C -0.514 175.033 175.510 0.062 0.000 0.985 306 N CA 0.054 53.070 53.050 -0.057 0.000 0.921 306 N CB 1.259 39.737 38.487 -0.014 0.000 1.149 306 N HN 0.730 nan 8.380 nan 0.000 0.492 307 F N -1.468 118.500 119.950 0.030 0.000 2.645 307 F HA 0.661 5.191 4.527 0.003 0.000 0.310 307 F C -0.391 175.430 175.800 0.036 0.000 1.102 307 F CA -1.096 56.920 58.000 0.027 0.000 0.952 307 F CB 0.753 39.767 39.000 0.022 0.000 1.326 307 F HN 0.078 nan 8.300 nan 0.000 0.456 308 S N 0.200 116.068 115.700 0.279 0.000 2.681 308 S HA 0.595 5.068 4.470 0.004 0.000 0.299 308 S C -0.588 174.124 174.600 0.188 0.000 1.113 308 S CA -1.200 57.091 58.200 0.152 0.000 1.013 308 S CB 1.499 64.742 63.200 0.072 0.000 1.076 308 S HN 0.964 nan 8.310 nan 0.000 0.534 309 R N -0.221 120.322 120.500 0.072 0.000 2.585 309 R HA 0.401 4.743 4.340 0.004 0.000 0.275 309 R C 1.009 177.292 176.300 -0.028 0.000 1.018 309 R CA 0.963 57.053 56.100 -0.017 0.000 1.072 309 R CB -0.594 29.554 30.300 -0.254 0.000 0.953 309 R HN 1.039 nan 8.270 nan 0.000 0.419 310 G N 2.038 110.835 108.800 -0.004 0.000 2.279 310 G HA2 -0.249 3.713 3.960 0.004 0.000 0.223 310 G HA3 -0.249 3.713 3.960 0.004 0.000 0.223 310 G C -0.254 174.688 174.900 0.070 0.000 1.015 310 G CA 0.103 45.212 45.100 0.015 0.000 0.621 310 G HN 0.665 nan 8.290 nan 0.000 0.506 311 E N 0.521 120.768 120.200 0.078 0.000 2.343 311 E HA 0.480 4.832 4.350 0.004 0.000 0.269 311 E C 0.111 176.710 176.600 -0.002 0.000 1.047 311 E CA -0.523 55.917 56.400 0.067 0.000 0.874 311 E CB 2.215 31.966 29.700 0.085 0.000 1.033 311 E HN 0.131 nan 8.360 nan 0.000 0.409 312 V N 4.048 123.958 119.914 -0.007 0.000 2.530 312 V HA 0.213 4.336 4.120 0.004 0.000 0.282 312 V C 0.310 176.257 176.094 -0.245 0.000 1.048 312 V CA 0.015 62.252 62.300 -0.105 0.000 0.997 312 V CB 0.033 31.810 31.823 -0.077 0.000 0.987 312 V HN 0.469 nan 8.190 nan 0.000 0.477 313 I N 1.958 122.333 120.570 -0.325 0.000 3.042 313 I HA 0.738 4.910 4.170 0.004 0.000 0.310 313 I C -0.323 175.573 176.117 -0.368 0.000 1.117 313 I CA -1.222 59.810 61.300 -0.446 0.000 1.003 313 I CB 1.875 39.474 38.000 -0.667 0.000 1.228 313 I HN 0.551 nan 8.210 nan 0.000 0.443 314 R N 2.984 123.269 120.500 -0.359 0.000 2.428 314 R HA 0.731 5.073 4.340 0.004 0.000 0.294 314 R C -1.528 174.707 176.300 -0.109 0.000 1.000 314 R CA -0.507 55.428 56.100 -0.275 0.000 0.960 314 R CB 1.125 31.253 30.300 -0.286 0.000 1.076 314 R HN 0.787 nan 8.270 nan 0.000 0.475 315 I N 4.183 124.744 120.570 -0.015 0.000 2.362 315 I HA 0.303 4.475 4.170 0.004 0.000 0.289 315 I C -0.542 175.583 176.117 0.014 0.000 0.994 315 I CA -0.779 60.518 61.300 -0.005 0.000 1.158 315 I CB 1.709 39.706 38.000 -0.004 0.000 1.315 315 I HN 0.626 nan 8.210 nan 0.000 0.451 316 C N 4.750 124.054 119.300 0.007 0.000 2.435 316 C HA 0.485 4.947 4.460 0.004 0.000 0.333 316 C C 0.299 175.292 174.990 0.005 0.000 1.202 316 C CA -0.815 58.209 59.018 0.010 0.000 1.830 316 C CB 1.017 28.763 27.740 0.010 0.000 2.326 316 C HN 0.825 nan 8.230 nan 0.000 0.507 317 N N 1.171 119.874 118.700 0.004 0.000 2.379 317 N HA 0.273 5.016 4.740 0.004 0.000 0.260 317 N C 0.533 176.044 175.510 0.000 0.000 1.254 317 N CA -0.704 52.346 53.050 -0.000 0.000 0.958 317 N CB 0.229 38.715 38.487 -0.002 0.000 1.208 317 N HN 0.619 nan 8.380 nan 0.000 0.532 318 L N -1.220 120.002 121.223 -0.002 0.000 2.127 318 L HA -0.151 4.192 4.340 0.004 0.000 0.211 318 L C 2.246 179.116 176.870 -0.000 0.000 1.089 318 L CA 1.495 56.334 54.840 -0.002 0.000 0.757 318 L CB -0.506 41.550 42.059 -0.005 0.000 0.899 318 L HN 0.682 nan 8.230 nan 0.000 0.434 319 E N 0.351 120.551 120.200 0.000 0.000 2.130 319 E HA -0.214 4.139 4.350 0.004 0.000 0.196 319 E C 1.527 178.129 176.600 0.004 0.000 0.998 319 E CA 1.661 58.062 56.400 0.002 0.000 0.806 319 E CB -0.147 29.554 29.700 0.001 0.000 0.738 319 E HN 0.465 nan 8.360 nan 0.000 0.459 320 G N -0.372 108.432 108.800 0.006 0.000 2.192 320 G HA2 -0.290 3.673 3.960 0.004 0.000 0.193 320 G HA3 -0.290 3.673 3.960 0.004 0.000 0.193 320 G C 0.200 175.106 174.900 0.011 0.000 0.999 320 G CA 0.021 45.126 45.100 0.008 0.000 0.659 320 G HN 0.400 nan 8.290 nan 0.000 0.503 321 R N 0.997 121.503 120.500 0.010 0.000 2.357 321 R HA 0.468 4.811 4.340 0.004 0.000 0.296 321 R C -0.674 175.638 176.300 0.019 0.000 1.052 321 R CA -0.374 55.733 56.100 0.013 0.000 0.988 321 R CB 0.603 30.907 30.300 0.008 0.000 1.025 321 R HN 0.022 nan 8.270 nan 0.000 0.469 322 D N 5.286 125.704 120.400 0.030 0.000 2.346 322 D HA -0.001 4.641 4.640 0.004 0.000 0.260 322 D C 0.886 177.203 176.300 0.029 0.000 1.252 322 D CA -0.140 53.892 54.000 0.053 0.000 0.895 322 D CB 0.530 41.387 40.800 0.095 0.000 1.097 322 D HN 0.658 nan 8.370 nan 0.000 0.489 323 I N 1.201 121.786 120.570 0.024 0.000 4.070 323 I HA 0.537 4.709 4.170 0.004 0.000 0.328 323 I C 0.313 176.419 176.117 -0.018 0.000 1.298 323 I CA -0.367 60.932 61.300 -0.003 0.000 1.173 323 I CB 0.408 38.405 38.000 -0.006 0.000 1.051 323 I HN 0.285 nan 8.210 nan 0.000 0.409 324 A N 0.149 122.978 122.820 0.015 0.000 2.581 324 A HA 0.601 4.924 4.320 0.004 0.000 0.294 324 A C -1.608 176.075 177.584 0.165 0.000 1.035 324 A CA -0.492 51.541 52.037 -0.007 0.000 0.684 324 A CB 0.552 19.533 19.000 -0.032 0.000 1.282 324 A HN 0.409 nan 8.150 nan 0.000 0.417 325 H N -0.457 118.525 119.070 -0.146 0.000 2.572 325 H HA 0.703 5.262 4.556 0.005 0.000 0.359 325 H C 0.234 175.433 175.328 -0.214 0.000 1.134 325 H CA -0.434 55.510 56.048 -0.173 0.000 1.187 325 H CB 2.345 31.997 29.762 -0.184 0.000 1.597 325 H HN 1.187 nan 8.280 nan 0.000 0.524 326 G N 0.768 109.515 108.800 -0.089 0.000 2.646 326 G HA2 0.341 4.303 3.960 0.004 0.000 0.291 326 G HA3 0.341 4.303 3.960 0.004 0.000 0.291 326 G C -1.381 173.448 174.900 -0.119 0.000 1.445 326 G CA -0.662 44.360 45.100 -0.130 0.000 0.814 326 G HN 0.452 nan 8.290 nan 0.000 0.495 327 V N 1.064 120.929 119.914 -0.083 0.000 2.508 327 V HA 0.414 4.536 4.120 0.004 0.000 0.281 327 V C 1.123 177.225 176.094 0.014 0.000 1.041 327 V CA -0.229 62.062 62.300 -0.015 0.000 1.016 327 V CB 1.194 33.050 31.823 0.056 0.000 0.984 327 V HN 0.759 nan 8.190 nan 0.000 0.478 328 S N 4.903 120.614 115.700 0.018 0.000 2.531 328 S HA 0.205 4.677 4.470 0.004 0.000 0.279 328 S C 1.240 175.899 174.600 0.098 0.000 1.305 328 S CA -0.556 57.705 58.200 0.101 0.000 1.058 328 S CB 0.332 63.641 63.200 0.182 0.000 0.899 328 S HN 0.677 nan 8.310 nan 0.000 0.493 329 R N 2.796 123.375 120.500 0.131 0.000 2.246 329 R HA 0.120 4.462 4.340 0.004 0.000 0.199 329 R C -0.564 175.610 176.300 -0.210 0.000 0.984 329 R CA 0.668 56.753 56.100 -0.025 0.000 1.015 329 R CB -0.045 30.285 30.300 0.051 0.000 0.930 329 R HN 0.647 nan 8.270 nan 0.000 0.475 330 Y N 0.214 120.609 120.300 0.158 0.000 2.499 330 Y HA 0.259 4.811 4.550 0.003 0.000 0.347 330 Y C 0.217 176.226 175.900 0.182 0.000 0.987 330 Y CA -1.325 56.903 58.100 0.215 0.000 1.044 330 Y CB 1.052 39.651 38.460 0.231 0.000 1.245 330 Y HN -0.169 nan 8.280 nan 0.000 0.461 331 N N 0.384 119.256 118.700 0.286 0.000 2.345 331 N HA -0.064 4.679 4.740 0.004 0.000 0.243 331 N C 1.081 176.576 175.510 -0.026 0.000 1.246 331 N CA 0.732 53.854 53.050 0.120 0.000 0.863 331 N CB 0.815 39.366 38.487 0.106 0.000 1.096 331 N HN 0.766 nan 8.380 nan 0.000 0.446 332 S N 0.623 116.053 115.700 -0.451 0.000 2.382 332 S HA -0.155 4.317 4.470 0.004 0.000 0.228 332 S C 0.945 175.364 174.600 -0.301 0.000 1.027 332 S CA 1.045 58.778 58.200 -0.779 0.000 0.991 332 S CB -0.068 62.186 63.200 -1.577 0.000 0.823 332 S HN 0.526 nan 8.310 nan 0.000 0.469 333 D N 2.417 122.713 120.400 -0.173 0.000 2.178 333 D HA 0.051 4.694 4.640 0.004 0.000 0.201 333 D C 2.191 178.483 176.300 -0.013 0.000 0.980 333 D CA 1.328 55.287 54.000 -0.069 0.000 0.842 333 D CB -0.522 40.260 40.800 -0.029 0.000 0.948 333 D HN 0.599 nan 8.370 nan 0.000 0.472 334 A N 0.596 123.443 122.820 0.045 0.000 1.968 334 A HA -0.039 4.284 4.320 0.004 0.000 0.217 334 A C 2.338 179.911 177.584 -0.019 0.000 1.169 334 A CA 0.520 52.602 52.037 0.074 0.000 0.638 334 A CB -0.541 18.629 19.000 0.282 0.000 0.812 334 A HN 0.165 nan 8.150 nan 0.000 0.446 335 L N -1.094 120.129 121.223 0.000 0.000 2.109 335 L HA -0.096 4.246 4.340 0.004 0.000 0.207 335 L C 2.669 179.529 176.870 -0.016 0.000 1.086 335 L CA 0.894 55.725 54.840 -0.015 0.000 0.760 335 L CB -0.334 41.776 42.059 0.084 0.000 0.910 335 L HN 0.340 nan 8.230 nan 0.000 0.437 336 R N -0.601 119.889 120.500 -0.016 0.000 2.241 336 R HA -0.165 4.178 4.340 0.004 0.000 0.224 336 R C 2.116 178.418 176.300 0.003 0.000 1.101 336 R CA 0.777 56.873 56.100 -0.006 0.000 0.995 336 R CB -0.081 30.210 30.300 -0.015 0.000 0.870 336 R HN 0.159 nan 8.270 nan 0.000 0.463 337 R N 0.645 121.137 120.500 -0.014 0.000 2.175 337 R HA 0.091 4.434 4.340 0.004 0.000 0.202 337 R C 1.835 178.127 176.300 -0.012 0.000 1.018 337 R CA 0.670 56.757 56.100 -0.022 0.000 1.029 337 R CB 0.285 30.552 30.300 -0.055 0.000 0.959 337 R HN 0.281 nan 8.270 nan 0.000 0.480 338 I N -2.575 117.977 120.570 -0.031 0.000 3.968 338 I HA 0.491 4.664 4.170 0.004 0.000 0.328 338 I C 0.354 176.538 176.117 0.111 0.000 1.290 338 I CA -0.470 60.831 61.300 0.001 0.000 1.163 338 I CB 0.328 38.206 38.000 -0.203 0.000 1.024 338 I HN -0.101 nan 8.210 nan 0.000 0.413 339 A N 1.943 124.793 122.820 0.051 0.000 2.566 339 A HA 0.396 4.719 4.320 0.004 0.000 0.245 339 A C 1.572 179.096 177.584 -0.100 0.000 1.056 339 A CA 0.856 52.886 52.037 -0.011 0.000 0.757 339 A CB -0.792 18.199 19.000 -0.015 0.000 0.979 339 A HN 1.133 nan 8.150 nan 0.000 0.508 340 G N 1.863 110.558 108.800 -0.174 0.000 2.241 340 G HA2 -0.192 3.770 3.960 0.004 0.000 0.244 340 G HA3 -0.192 3.770 3.960 0.004 0.000 0.244 340 G C 0.256 174.885 174.900 -0.453 0.000 0.998 340 G CA 0.410 45.312 45.100 -0.330 0.000 0.621 340 G HN 1.071 nan 8.290 nan 0.000 0.519 341 H N 0.605 119.587 119.070 -0.147 0.000 2.483 341 H HA 0.442 5.000 4.556 0.004 0.000 0.338 341 H C 0.432 175.664 175.328 -0.159 0.000 1.152 341 H CA -0.565 55.394 56.048 -0.150 0.000 1.264 341 H CB 0.716 30.427 29.762 -0.086 0.000 1.510 341 H HN 0.303 nan 8.280 nan 0.000 0.530 342 H N 0.315 119.436 119.070 0.085 0.000 2.660 342 H HA 0.002 4.561 4.556 0.004 0.000 0.374 342 H C 1.065 176.410 175.328 0.027 0.000 1.291 342 H CA 0.025 56.094 56.048 0.036 0.000 1.437 342 H CB 1.044 30.821 29.762 0.025 0.000 1.509 342 H HN 0.597 nan 8.280 nan 0.000 0.614 343 S N 0.314 116.118 115.700 0.173 0.000 2.356 343 S HA -0.169 4.304 4.470 0.004 0.000 0.223 343 S C 1.895 176.537 174.600 0.070 0.000 1.032 343 S CA 1.020 59.277 58.200 0.095 0.000 1.005 343 S CB -0.075 63.178 63.200 0.088 0.000 0.867 343 S HN 0.551 nan 8.310 nan 0.000 0.449 344 Q N 0.485 120.325 119.800 0.068 0.000 2.364 344 Q HA -0.092 4.250 4.340 0.004 0.000 0.207 344 Q C 1.389 177.401 176.000 0.020 0.000 0.970 344 Q CA 0.896 56.718 55.803 0.033 0.000 0.888 344 Q CB -0.018 28.727 28.738 0.012 0.000 0.951 344 Q HN 0.621 nan 8.270 nan 0.000 0.469 345 E N -0.285 119.936 120.200 0.035 0.000 2.371 345 E HA -0.048 4.305 4.350 0.004 0.000 0.194 345 E C 1.830 178.388 176.600 -0.070 0.000 1.012 345 E CA 0.097 56.492 56.400 -0.008 0.000 0.860 345 E CB 0.145 29.857 29.700 0.020 0.000 0.811 345 E HN 0.387 nan 8.360 nan 0.000 0.502 346 I N 1.233 121.766 120.570 -0.062 0.000 2.163 346 I HA -0.293 3.879 4.170 0.004 0.000 0.243 346 I C 2.088 178.118 176.117 -0.145 0.000 1.085 346 I CA 1.317 62.542 61.300 -0.124 0.000 1.347 346 I CB -0.281 37.660 38.000 -0.098 0.000 1.044 346 I HN 0.036 nan 8.210 nan 0.000 0.408 347 D N 0.907 121.255 120.400 -0.087 0.000 2.154 347 D HA -0.257 4.386 4.640 0.004 0.000 0.190 347 D C 2.128 178.361 176.300 -0.111 0.000 1.003 347 D CA 2.047 55.994 54.000 -0.089 0.000 0.849 347 D CB -0.027 40.748 40.800 -0.042 0.000 0.942 347 D HN 0.381 nan 8.370 nan 0.000 0.446 348 A N -0.657 122.106 122.820 -0.096 0.000 2.016 348 A HA 0.002 4.324 4.320 0.004 0.000 0.217 348 A C 2.240 179.751 177.584 -0.123 0.000 1.162 348 A CA 0.587 52.570 52.037 -0.091 0.000 0.662 348 A CB -0.447 18.512 19.000 -0.068 0.000 0.812 348 A HN 0.308 nan 8.150 nan 0.000 0.450 349 I N -0.743 119.723 120.570 -0.173 0.000 2.286 349 I HA -0.173 4.000 4.170 0.004 0.000 0.245 349 I C 2.054 178.057 176.117 -0.189 0.000 1.104 349 I CA 1.090 62.268 61.300 -0.203 0.000 1.397 349 I CB -0.099 37.729 38.000 -0.287 0.000 1.072 349 I HN 0.241 nan 8.210 nan 0.000 0.417 350 L N -0.559 120.507 121.223 -0.262 0.000 2.463 350 L HA 0.297 4.640 4.340 0.004 0.000 0.219 350 L C 1.679 178.418 176.870 -0.219 0.000 1.088 350 L CA 0.681 55.311 54.840 -0.349 0.000 0.849 350 L CB -0.074 41.502 42.059 -0.805 0.000 1.012 350 L HN 0.441 nan 8.230 nan 0.000 0.468 351 G N 0.008 108.716 108.800 -0.154 0.000 2.176 351 G HA2 -0.312 3.651 3.960 0.004 0.000 0.253 351 G HA3 -0.312 3.651 3.960 0.004 0.000 0.253 351 G C 0.043 174.995 174.900 0.088 0.000 0.979 351 G CA 0.365 45.466 45.100 0.002 0.000 0.641 351 G HN 0.460 nan 8.290 nan 0.000 0.530 352 Y N -1.477 118.787 120.300 -0.059 0.000 2.750 352 Y HA 0.729 5.281 4.550 0.004 0.000 0.335 352 Y C -0.767 175.073 175.900 -0.100 0.000 1.252 352 Y CA -1.126 56.900 58.100 -0.123 0.000 1.064 352 Y CB 0.547 38.877 38.460 -0.216 0.000 1.321 352 Y HN 0.459 nan 8.280 nan 0.000 0.451 353 E N -0.231 119.950 120.200 -0.031 0.000 2.356 353 E HA 0.439 4.791 4.350 0.004 0.000 0.275 353 E C -2.287 174.245 176.600 -0.114 0.000 0.904 353 E CA -0.999 55.410 56.400 0.015 0.000 0.757 353 E CB 1.824 31.560 29.700 0.059 0.000 1.232 353 E HN 0.695 nan 8.360 nan 0.000 0.442 354 Y N 1.976 122.334 120.300 0.097 0.000 2.525 354 Y HA 0.584 5.136 4.550 0.004 0.000 0.365 354 Y C 0.793 176.682 175.900 -0.017 0.000 0.929 354 Y CA -0.108 57.926 58.100 -0.110 0.000 1.196 354 Y CB 1.199 39.398 38.460 -0.436 0.000 1.232 354 Y HN 1.012 nan 8.280 nan 0.000 0.613 355 G N 1.957 110.882 108.800 0.209 0.000 2.829 355 G HA2 -0.221 3.741 3.960 0.004 0.000 0.628 355 G HA3 -0.221 3.741 3.960 0.004 0.000 0.628 355 G C -2.172 172.892 174.900 0.273 0.000 1.412 355 G CA -0.653 44.568 45.100 0.201 0.000 0.864 355 G HN 0.264 nan 8.290 nan 0.000 0.544 356 P HA 0.292 nan 4.420 nan 0.000 0.255 356 P C 0.354 177.759 177.300 0.176 0.000 1.248 356 P CA 0.367 63.569 63.100 0.170 0.000 0.807 356 P CB 0.530 32.300 31.700 0.117 0.000 1.150 357 V N 0.409 120.462 119.914 0.232 0.000 2.513 357 V HA 0.491 4.614 4.120 0.004 0.000 0.299 357 V C 1.479 177.738 176.094 0.275 0.000 1.035 357 V CA -0.168 62.249 62.300 0.195 0.000 0.889 357 V CB 1.502 33.425 31.823 0.166 0.000 0.988 357 V HN -0.052 nan 8.190 nan 0.000 0.440 358 A N 4.551 127.487 122.820 0.194 0.000 1.872 358 A HA 0.190 4.513 4.320 0.004 0.000 0.214 358 A C 0.665 178.375 177.584 0.210 0.000 1.187 358 A CA 1.056 53.233 52.037 0.233 0.000 0.614 358 A CB 0.105 19.183 19.000 0.129 0.000 0.826 358 A HN 0.660 nan 8.150 nan 0.000 0.442 359 V N 0.459 120.450 119.914 0.129 0.000 2.569 359 V HA 0.281 4.404 4.120 0.004 0.000 0.301 359 V C -0.717 175.429 176.094 0.085 0.000 1.044 359 V CA -0.817 61.541 62.300 0.096 0.000 0.874 359 V CB 1.472 33.319 31.823 0.039 0.000 1.002 359 V HN 0.557 nan 8.190 nan 0.000 0.424 360 H N 4.685 123.770 119.070 0.024 0.000 2.525 360 H HA 0.261 4.819 4.556 0.004 0.000 0.339 360 H C 1.327 176.646 175.328 -0.015 0.000 1.109 360 H CA -0.137 55.920 56.048 0.014 0.000 1.352 360 H CB 1.560 31.334 29.762 0.020 0.000 1.461 360 H HN 0.785 nan 8.280 nan 0.000 0.533 361 R N 2.372 122.770 120.500 -0.170 0.000 2.127 361 R HA -0.120 4.223 4.340 0.004 0.000 0.238 361 R C 0.508 176.846 176.300 0.063 0.000 1.134 361 R CA 1.748 57.811 56.100 -0.061 0.000 0.975 361 R CB -0.012 30.213 30.300 -0.124 0.000 0.865 361 R HN 0.447 nan 8.270 nan 0.000 0.447 362 D N 1.213 121.790 120.400 0.295 0.000 2.310 362 D HA -0.092 4.551 4.640 0.004 0.000 0.212 362 D C 0.179 176.503 176.300 0.040 0.000 0.965 362 D CA 1.050 55.143 54.000 0.155 0.000 0.879 362 D CB -0.082 40.805 40.800 0.145 0.000 0.921 362 D HN 0.391 nan 8.370 nan 0.000 0.510 363 D N -0.088 120.338 120.400 0.044 0.000 2.643 363 D HA 0.137 4.779 4.640 0.004 0.000 0.244 363 D C 0.146 176.368 176.300 -0.131 0.000 1.257 363 D CA -0.070 53.900 54.000 -0.050 0.000 0.831 363 D CB 0.678 41.484 40.800 0.011 0.000 1.043 363 D HN 0.185 nan 8.370 nan 0.000 0.488 364 M N 0.937 120.451 119.600 -0.143 0.000 2.446 364 M HA 0.439 4.921 4.480 0.004 0.000 0.294 364 M C -1.927 174.237 176.300 -0.228 0.000 1.158 364 M CA -0.604 54.597 55.300 -0.165 0.000 0.899 364 M CB 2.683 35.225 32.600 -0.097 0.000 1.687 364 M HN -0.224 nan 8.290 nan 0.000 0.455 365 I N 3.449 123.855 120.570 -0.273 0.000 2.439 365 I HA 0.311 4.483 4.170 0.004 0.000 0.285 365 I C 0.264 176.238 176.117 -0.239 0.000 1.021 365 I CA -0.586 60.512 61.300 -0.337 0.000 1.091 365 I CB 2.288 39.917 38.000 -0.617 0.000 1.242 365 I HN 0.726 nan 8.210 nan 0.000 0.439 366 T N 3.408 117.862 114.554 -0.168 0.000 2.816 366 T HA 0.644 4.996 4.350 0.004 0.000 0.282 366 T C 0.202 174.843 174.700 -0.099 0.000 0.993 366 T CA -0.325 61.709 62.100 -0.111 0.000 0.994 366 T CB 1.769 70.593 68.868 -0.074 0.000 1.025 366 T HN 0.828 nan 8.240 nan 0.000 0.529 367 R N 0.000 120.458 120.500 -0.070 0.000 2.786 367 R HA 0.000 4.342 4.340 0.004 0.000 0.208 367 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 367 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 367 R HN 0.000 nan 8.270 nan 0.000 0.535