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 2ger_1_E DATA FIRST_RESID -1 DATA SEQUENCE RAMSVGFIGA GQLAFALAKG FTAAGVLAAH KIMASSPDMD LATVSALRKM DATA SEQUENCE GVKLTPHNKE TVQHSDVLFL AVKPHIIPFI LDEIGADIED RHIVVScAAG DATA SEQUENCE VTISSIEKKL SAFRPAPRVI RcMTNTPVVV REGATVYATG THAQVEDGRL DATA SEQUENCE MEQLLSSVGF CTEVEEDLID AVTGLSGSGP AYAFTALDAL ADGGVKMGLP DATA SEQUENCE RRLAVRLGAQ ALLGAAKMLL HSEQHPGQLK DNVSSPGGAT IHALHVLESG DATA SEQUENCE GFRSLLINAV EASCIRTREL QSMADQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.281 176.300 -0.032 0.000 0.893 -1 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 -1 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 0 A N 1.475 124.273 122.820 -0.037 0.000 2.594 0 A HA 0.409 4.727 4.320 -0.003 0.000 0.287 0 A C 0.337 177.891 177.584 -0.050 0.000 1.227 0 A CA -0.347 51.669 52.037 -0.036 0.000 0.952 0 A CB 0.168 nan 19.000 nan 0.000 1.161 0 A HN 0.182 nan 8.150 nan 0.000 0.524 1 M N 0.615 120.179 119.600 -0.061 0.000 2.247 1 M HA 0.479 4.958 4.480 -0.003 0.000 0.326 1 M C -0.629 175.622 176.300 -0.081 0.000 1.134 1 M CA 0.466 55.717 55.300 -0.082 0.000 1.136 1 M CB 1.027 33.569 32.600 -0.096 0.000 1.454 1 M HN 0.214 nan 8.290 nan 0.000 0.467 2 S N 1.341 116.983 115.700 -0.096 0.000 2.651 2 S HA 0.857 5.325 4.470 -0.003 0.000 0.279 2 S C -1.444 173.127 174.600 -0.048 0.000 1.148 2 S CA -0.793 57.369 58.200 -0.063 0.000 0.837 2 S CB 2.345 65.463 63.200 -0.137 0.000 1.138 2 S HN 0.629 nan 8.310 nan 0.000 0.478 3 V N -0.090 119.857 119.914 0.056 0.000 3.216 3 V HA 0.945 5.063 4.120 -0.003 0.000 0.302 3 V C -0.074 176.090 176.094 0.117 0.000 1.286 3 V CA -0.498 61.815 62.300 0.021 0.000 1.048 3 V CB 2.341 34.143 31.823 -0.035 0.000 1.081 3 V HN 1.134 nan 8.190 nan 0.000 0.442 4 G N 0.568 109.384 108.800 0.027 0.000 2.698 4 G HA2 0.734 4.692 3.960 -0.003 0.000 0.293 4 G HA3 0.734 4.692 3.960 -0.003 0.000 0.293 4 G C -2.182 172.704 174.900 -0.023 0.000 1.437 4 G CA -0.448 44.707 45.100 0.091 0.000 0.852 4 G HN 0.303 nan 8.290 nan 0.000 0.499 5 F N 0.405 120.425 119.950 0.117 0.000 2.493 5 F HA 0.508 5.034 4.527 -0.002 0.000 0.329 5 F C 0.548 176.399 175.800 0.086 0.000 1.126 5 F CA -0.880 57.205 58.000 0.142 0.000 0.937 5 F CB 2.150 41.200 39.000 0.084 0.000 1.146 5 F HN 0.181 nan 8.300 nan 0.000 0.442 6 I N 3.785 124.489 120.570 0.223 0.000 2.421 6 I HA 0.439 4.607 4.170 -0.003 0.000 0.291 6 I C 0.754 176.960 176.117 0.149 0.000 1.089 6 I CA 0.419 61.808 61.300 0.148 0.000 1.354 6 I CB -0.311 37.750 38.000 0.102 0.000 1.413 6 I HN 0.831 nan 8.210 nan 0.000 0.513 7 G N 4.232 113.101 108.800 0.116 0.000 2.757 7 G HA2 0.057 4.015 3.960 -0.003 0.000 0.638 7 G HA3 0.057 4.015 3.960 -0.003 0.000 0.638 7 G C -0.399 174.554 174.900 0.087 0.000 1.344 7 G CA -0.285 44.862 45.100 0.079 0.000 0.855 7 G HN 0.868 nan 8.290 nan 0.000 0.537 8 A N -0.723 122.121 122.820 0.041 0.000 3.804 8 A HA 1.228 5.547 4.320 -0.003 0.000 0.174 8 A C 1.637 179.226 177.584 0.009 0.000 1.510 8 A CA 1.116 53.159 52.037 0.010 0.000 1.542 8 A CB 0.276 19.272 19.000 -0.006 0.000 1.611 8 A HN 3.150 nan 8.150 nan 0.000 0.626 9 G N -2.733 106.065 108.800 -0.003 0.000 2.587 9 G HA2 0.067 4.025 3.960 -0.003 0.000 0.686 9 G HA3 0.067 4.025 3.960 -0.003 0.000 0.686 9 G C 0.049 174.957 174.900 0.014 0.000 1.236 9 G CA 0.210 45.312 45.100 0.003 0.000 0.820 9 G HN 0.521 nan 8.290 nan 0.000 0.645 10 Q N -0.404 119.406 119.800 0.016 0.000 2.029 10 Q HA -0.170 4.168 4.340 -0.003 0.000 0.209 10 Q C 2.883 178.922 176.000 0.065 0.000 0.999 10 Q CA 2.088 57.922 55.803 0.051 0.000 0.857 10 Q CB -0.323 28.433 28.738 0.030 0.000 0.926 10 Q HN 0.801 nan 8.270 nan 0.000 0.415 11 L N 0.456 121.692 121.223 0.022 0.000 2.137 11 L HA -0.204 4.134 4.340 -0.003 0.000 0.213 11 L C 2.057 178.868 176.870 -0.099 0.000 1.085 11 L CA 2.191 57.026 54.840 -0.008 0.000 0.760 11 L CB -0.953 41.125 42.059 0.033 0.000 0.893 11 L HN 0.199 nan 8.230 nan 0.000 0.434 12 A N -1.213 121.523 122.820 -0.140 0.000 1.840 12 A HA -0.193 4.126 4.320 -0.003 0.000 0.214 12 A C 2.193 179.454 177.584 -0.539 0.000 1.198 12 A CA 1.333 53.078 52.037 -0.487 0.000 0.608 12 A CB -1.172 17.631 19.000 -0.329 0.000 0.839 12 A HN 0.453 nan 8.150 nan 0.000 0.443 13 F N 1.354 121.095 119.950 -0.348 0.000 2.024 13 F HA -0.247 4.279 4.527 -0.001 0.000 0.296 13 F C 2.479 178.117 175.800 -0.269 0.000 1.137 13 F CA 1.756 59.596 58.000 -0.267 0.000 1.200 13 F CB -1.004 37.896 39.000 -0.166 0.000 0.954 13 F HN 0.347 nan 8.300 nan 0.000 0.497 14 A N 1.004 123.644 122.820 -0.300 0.000 1.901 14 A HA -0.336 3.982 4.320 -0.003 0.000 0.227 14 A C 2.287 179.553 177.584 -0.530 0.000 1.551 14 A CA 2.989 54.807 52.037 -0.364 0.000 0.769 14 A CB -1.626 17.294 19.000 -0.132 0.000 0.845 14 A HN 0.595 nan 8.150 nan 0.000 0.481 15 L N -0.975 119.961 121.223 -0.479 0.000 2.051 15 L HA -0.283 4.055 4.340 -0.003 0.000 0.214 15 L C 3.076 179.655 176.870 -0.486 0.000 1.076 15 L CA 1.531 56.005 54.840 -0.609 0.000 0.758 15 L CB -0.764 41.092 42.059 -0.338 0.000 0.890 15 L HN 0.580 nan 8.230 nan 0.000 0.433 16 A N 0.294 122.820 122.820 -0.490 0.000 1.842 16 A HA -0.340 3.979 4.320 -0.003 0.000 0.217 16 A C 2.383 179.792 177.584 -0.292 0.000 1.206 16 A CA 2.448 54.294 52.037 -0.317 0.000 0.630 16 A CB -0.749 17.984 19.000 -0.446 0.000 0.839 16 A HN 0.380 nan 8.150 nan 0.000 0.447 17 K N -0.776 119.298 120.400 -0.543 0.000 2.044 17 K HA -0.141 4.177 4.320 -0.003 0.000 0.210 17 K C 2.023 178.441 176.600 -0.303 0.000 1.049 17 K CA 1.747 57.772 56.287 -0.437 0.000 0.927 17 K CB -0.746 31.379 32.500 -0.625 0.000 0.713 17 K HN 0.419 nan 8.250 nan 0.000 0.443 18 G N 0.791 109.356 108.800 -0.392 0.000 2.679 18 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.217 18 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.217 18 G C 1.328 176.095 174.900 -0.222 0.000 1.267 18 G CA 1.355 46.243 45.100 -0.354 0.000 0.799 18 G HN 0.374 nan 8.290 nan 0.000 0.606 19 F N 1.662 121.543 119.950 -0.115 0.000 2.063 19 F HA -0.207 4.318 4.527 -0.003 0.000 0.298 19 F C 3.358 179.116 175.800 -0.070 0.000 1.109 19 F CA 1.923 59.881 58.000 -0.070 0.000 1.212 19 F CB -0.769 38.204 39.000 -0.044 0.000 0.973 19 F HN 0.311 nan 8.300 nan 0.000 0.480 20 T N -1.603 113.014 114.554 0.104 0.000 2.708 20 T HA -0.171 4.177 4.350 -0.003 0.000 0.266 20 T C 2.023 176.720 174.700 -0.005 0.000 1.037 20 T CA 1.053 63.165 62.100 0.021 0.000 1.146 20 T CB -0.899 67.953 68.868 -0.027 0.000 0.865 20 T HN 0.253 nan 8.240 nan 0.000 0.435 21 A N 1.855 124.654 122.820 -0.036 0.000 1.969 21 A HA 0.435 4.753 4.320 -0.003 0.000 0.218 21 A C 2.700 180.274 177.584 -0.016 0.000 1.169 21 A CA 1.554 53.569 52.037 -0.037 0.000 0.635 21 A CB -1.249 17.710 19.000 -0.067 0.000 0.810 21 A HN 0.812 nan 8.150 nan 0.000 0.445 22 A N -1.394 121.424 122.820 -0.003 0.000 2.216 22 A HA 0.356 4.675 4.320 -0.003 0.000 0.214 22 A C 1.809 179.409 177.584 0.028 0.000 1.160 22 A CA 1.288 53.335 52.037 0.016 0.000 0.725 22 A CB -1.139 17.886 19.000 0.040 0.000 0.784 22 A HN 1.935 nan 8.150 nan 0.000 0.472 23 G N -1.535 107.279 108.800 0.023 0.000 2.198 23 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.257 23 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.257 23 G C 0.724 175.637 174.900 0.022 0.000 1.042 23 G CA 0.460 45.570 45.100 0.016 0.000 0.791 23 G HN 0.662 nan 8.290 nan 0.000 0.502 24 V N -0.089 119.851 119.914 0.043 0.000 2.256 24 V HA 0.345 4.464 4.120 -0.003 0.000 0.240 24 V C 1.517 177.610 176.094 -0.002 0.000 1.036 24 V CA 2.135 64.458 62.300 0.039 0.000 1.008 24 V CB -0.435 31.442 31.823 0.090 0.000 0.648 24 V HN 0.989 nan 8.190 nan 0.000 0.453 25 L N -2.047 119.168 121.223 -0.014 0.000 2.424 25 L HA 0.946 5.284 4.340 -0.003 0.000 0.258 25 L C -0.373 176.439 176.870 -0.096 0.000 0.995 25 L CA -1.160 53.647 54.840 -0.056 0.000 0.821 25 L CB 1.838 43.857 42.059 -0.066 0.000 1.383 25 L HN 0.043 nan 8.230 nan 0.000 0.410 26 A N 1.435 124.141 122.820 -0.191 0.000 2.540 26 A HA 0.451 4.769 4.320 -0.003 0.000 0.239 26 A C 1.472 178.844 177.584 -0.354 0.000 1.061 26 A CA 0.492 52.305 52.037 -0.373 0.000 0.758 26 A CB 0.525 19.033 19.000 -0.820 0.000 0.991 26 A HN 1.309 nan 8.150 nan 0.000 0.502 27 A N 1.857 124.547 122.820 -0.216 0.000 1.958 27 A HA -0.241 4.077 4.320 -0.003 0.000 0.221 27 A C 1.782 179.343 177.584 -0.039 0.000 1.178 27 A CA 2.041 54.028 52.037 -0.084 0.000 0.642 27 A CB -1.150 17.837 19.000 -0.021 0.000 0.816 27 A HN 1.132 nan 8.150 nan 0.000 0.453 28 H N -1.782 117.318 119.070 0.050 0.000 2.546 28 H HA 0.132 4.686 4.556 -0.003 0.000 0.277 28 H C 1.034 176.429 175.328 0.112 0.000 1.004 28 H CA 1.136 57.222 56.048 0.063 0.000 1.231 28 H CB -0.153 29.642 29.762 0.056 0.000 1.382 28 H HN 0.410 nan 8.280 nan 0.000 0.580 29 K N 1.173 121.616 120.400 0.071 0.000 2.862 29 K HA 0.306 4.624 4.320 -0.003 0.000 0.229 29 K C -0.889 175.870 176.600 0.265 0.000 1.107 29 K CA -0.140 56.279 56.287 0.221 0.000 1.222 29 K CB 0.031 32.573 32.500 0.069 0.000 1.067 29 K HN 0.277 nan 8.250 nan 0.000 0.464 30 I N 0.445 121.123 120.570 0.180 0.000 2.644 30 I HA 0.302 4.470 4.170 -0.003 0.000 0.291 30 I C -0.772 175.303 176.117 -0.069 0.000 1.180 30 I CA -0.666 60.696 61.300 0.103 0.000 1.040 30 I CB 2.160 40.242 38.000 0.137 0.000 1.255 30 I HN -0.080 nan 8.210 nan 0.000 0.422 31 M N 4.372 123.878 119.600 -0.156 0.000 2.465 31 M HA 0.823 5.301 4.480 -0.003 0.000 0.316 31 M C -0.739 175.593 176.300 0.053 0.000 1.121 31 M CA -0.601 54.602 55.300 -0.162 0.000 0.934 31 M CB 2.516 34.892 32.600 -0.374 0.000 1.692 31 M HN 0.719 nan 8.290 nan 0.000 0.444 32 A N 1.583 124.439 122.820 0.060 0.000 2.413 32 A HA 0.843 5.162 4.320 -0.003 0.000 0.307 32 A C -0.771 176.849 177.584 0.060 0.000 1.087 32 A CA -0.641 51.470 52.037 0.124 0.000 0.750 32 A CB 1.509 20.557 19.000 0.081 0.000 1.296 32 A HN 0.719 nan 8.150 nan 0.000 0.423 33 S N 0.413 116.156 115.700 0.072 0.000 2.554 33 S HA 0.402 4.871 4.470 -0.003 0.000 0.278 33 S C 0.480 175.086 174.600 0.009 0.000 1.242 33 S CA -0.266 57.955 58.200 0.035 0.000 1.051 33 S CB 1.401 64.631 63.200 0.051 0.000 0.986 33 S HN 0.789 nan 8.310 nan 0.000 0.502 34 S N 3.561 119.244 115.700 -0.028 0.000 3.681 34 S HA 0.241 4.710 4.470 -0.003 0.000 0.203 34 S C -1.576 172.991 174.600 -0.054 0.000 1.408 34 S CA -1.687 56.486 58.200 -0.044 0.000 0.942 34 S CB -0.136 63.026 63.200 -0.063 0.000 1.437 34 S HN 0.487 nan 8.310 nan 0.000 0.482 35 P HA 0.115 nan 4.420 nan 0.000 0.247 35 P C 0.157 177.438 177.300 -0.032 0.000 1.225 35 P CA 0.630 63.712 63.100 -0.029 0.000 0.768 35 P CB 0.198 31.889 31.700 -0.015 0.000 1.020 36 D N -1.395 118.984 120.400 -0.036 0.000 4.846 36 D HA 0.293 4.932 4.640 -0.003 0.000 0.335 36 D C -1.236 175.044 176.300 -0.034 0.000 1.773 36 D CA -0.191 53.790 54.000 -0.032 0.000 0.986 36 D CB 0.334 41.117 40.800 -0.028 0.000 1.526 36 D HN -0.231 nan 8.370 nan 0.000 0.688 37 M N 2.298 121.880 119.600 -0.030 0.000 2.412 37 M HA 0.312 4.791 4.480 -0.003 0.000 0.185 37 M C -2.481 173.800 176.300 -0.033 0.000 0.985 37 M CA -0.299 54.983 55.300 -0.030 0.000 0.950 37 M CB 0.725 33.309 32.600 -0.027 0.000 2.903 37 M HN 0.088 nan 8.290 nan 0.000 0.392 38 D N 3.030 123.408 120.400 -0.037 0.000 2.350 38 D HA 0.506 5.144 4.640 -0.003 0.000 0.245 38 D C 1.048 177.313 176.300 -0.058 0.000 1.036 38 D CA -0.378 53.594 54.000 -0.047 0.000 0.848 38 D CB 1.925 42.694 40.800 -0.052 0.000 1.307 38 D HN 0.767 nan 8.370 nan 0.000 0.469 39 L N -0.876 120.308 121.223 -0.065 0.000 2.529 39 L HA 0.362 4.700 4.340 -0.003 0.000 0.223 39 L C 1.613 178.413 176.870 -0.116 0.000 1.113 39 L CA 0.133 54.926 54.840 -0.079 0.000 0.861 39 L CB -0.025 41.993 42.059 -0.068 0.000 1.012 39 L HN 0.241 nan 8.230 nan 0.000 0.461 40 A N 0.121 122.878 122.820 -0.105 0.000 2.168 40 A HA 0.130 4.448 4.320 -0.003 0.000 0.215 40 A C 1.636 179.127 177.584 -0.156 0.000 1.152 40 A CA 1.718 53.681 52.037 -0.123 0.000 0.716 40 A CB -0.302 18.647 19.000 -0.085 0.000 0.794 40 A HN 0.608 nan 8.150 nan 0.000 0.465 41 T N -3.533 110.938 114.554 -0.138 0.000 3.828 41 T HA -0.008 4.340 4.350 -0.003 0.000 0.248 41 T C 1.400 176.060 174.700 -0.067 0.000 0.799 41 T CA 0.399 62.424 62.100 -0.125 0.000 1.125 41 T CB -0.762 68.070 68.868 -0.061 0.000 0.942 41 T HN -0.045 nan 8.240 nan 0.000 0.382 42 V N 2.751 122.638 119.914 -0.045 0.000 2.239 42 V HA -0.275 3.843 4.120 -0.003 0.000 0.246 42 V C 2.440 178.521 176.094 -0.021 0.000 1.037 42 V CA 2.759 65.043 62.300 -0.026 0.000 1.012 42 V CB -1.414 30.392 31.823 -0.029 0.000 0.650 42 V HN 0.615 nan 8.190 nan 0.000 0.467 43 S N 0.461 116.141 115.700 -0.033 0.000 2.433 43 S HA -0.422 4.046 4.470 -0.003 0.000 0.283 43 S C 2.122 176.716 174.600 -0.011 0.000 1.059 43 S CA 2.490 60.674 58.200 -0.026 0.000 1.483 43 S CB -1.345 61.830 63.200 -0.041 0.000 1.307 43 S HN 0.965 nan 8.310 nan 0.000 0.447 44 A N 1.360 124.165 122.820 -0.026 0.000 1.984 44 A HA -0.257 4.062 4.320 -0.003 0.000 0.224 44 A C 2.124 179.755 177.584 0.078 0.000 1.256 44 A CA 2.343 54.389 52.037 0.014 0.000 0.679 44 A CB -1.309 17.668 19.000 -0.039 0.000 0.829 44 A HN 0.530 nan 8.150 nan 0.000 0.483 45 L N -1.723 119.553 121.223 0.087 0.000 2.351 45 L HA -0.243 4.095 4.340 -0.003 0.000 0.220 45 L C 2.820 179.718 176.870 0.046 0.000 1.127 45 L CA 1.482 56.371 54.840 0.082 0.000 0.786 45 L CB -0.454 41.636 42.059 0.052 0.000 0.914 45 L HN 0.436 nan 8.230 nan 0.000 0.443 46 R N 0.144 120.665 120.500 0.034 0.000 2.052 46 R HA -0.062 4.277 4.340 -0.003 0.000 0.224 46 R C 2.100 178.420 176.300 0.034 0.000 1.149 46 R CA 0.832 56.949 56.100 0.028 0.000 0.962 46 R CB -0.178 30.131 30.300 0.017 0.000 0.856 46 R HN 0.216 nan 8.270 nan 0.000 0.433 47 K N 0.502 120.922 120.400 0.032 0.000 2.520 47 K HA -0.090 4.229 4.320 -0.003 0.000 0.197 47 K C 1.196 177.822 176.600 0.042 0.000 1.043 47 K CA 0.748 57.055 56.287 0.033 0.000 0.944 47 K CB 0.052 32.568 32.500 0.027 0.000 0.770 47 K HN 0.169 nan 8.250 nan 0.000 0.480 48 M N 0.274 119.904 119.600 0.050 0.000 3.080 48 M HA 0.109 4.587 4.480 -0.003 0.000 0.288 48 M C 0.096 176.417 176.300 0.035 0.000 1.224 48 M CA 0.009 55.334 55.300 0.042 0.000 0.787 48 M CB 0.101 32.732 32.600 0.052 0.000 1.368 48 M HN 0.285 nan 8.290 nan 0.000 0.511 49 G N 1.489 110.317 108.800 0.047 0.000 2.672 49 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.324 49 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.324 49 G C -0.050 174.885 174.900 0.057 0.000 1.286 49 G CA 0.070 45.210 45.100 0.067 0.000 1.004 49 G HN 0.989 nan 8.290 nan 0.000 0.548 50 V N -0.434 119.517 119.914 0.061 0.000 3.673 50 V HA -0.182 3.937 4.120 -0.003 0.000 0.512 50 V C 0.777 176.890 176.094 0.033 0.000 0.682 50 V CA 1.872 64.197 62.300 0.041 0.000 2.054 50 V CB -0.728 31.105 31.823 0.015 0.000 2.469 50 V HN 0.977 nan 8.190 nan 0.000 0.511 51 K N 5.558 125.967 120.400 0.015 0.000 2.270 51 K HA 0.678 4.996 4.320 -0.003 0.000 0.276 51 K C -0.290 176.298 176.600 -0.020 0.000 1.023 51 K CA -0.489 55.795 56.287 -0.005 0.000 0.955 51 K CB 0.914 33.395 32.500 -0.031 0.000 0.975 51 K HN 0.526 nan 8.250 nan 0.000 0.471 52 L N 2.433 123.651 121.223 -0.008 0.000 2.325 52 L HA 0.329 4.668 4.340 -0.003 0.000 0.281 52 L C -0.632 176.231 176.870 -0.012 0.000 1.004 52 L CA -0.592 54.242 54.840 -0.010 0.000 0.823 52 L CB 1.942 43.996 42.059 -0.008 0.000 1.236 52 L HN 0.621 nan 8.230 nan 0.000 0.415 53 T N 3.335 117.880 114.554 -0.016 0.000 2.833 53 T HA 0.255 4.603 4.350 -0.003 0.000 0.297 53 T C -1.767 172.885 174.700 -0.079 0.000 1.015 53 T CA -1.122 60.969 62.100 -0.015 0.000 0.963 53 T CB 1.896 70.782 68.868 0.030 0.000 0.955 53 T HN 0.385 nan 8.240 nan 0.000 0.449 54 P HA -0.139 nan 4.420 nan 0.000 0.223 54 P C 0.004 177.056 177.300 -0.413 0.000 1.144 54 P CA 0.921 63.821 63.100 -0.333 0.000 0.783 54 P CB 0.096 31.522 31.700 -0.457 0.000 0.771 55 H N 0.544 119.631 119.070 0.029 0.000 2.556 55 H HA 0.204 4.759 4.556 -0.002 0.000 0.310 55 H C 1.277 176.629 175.328 0.040 0.000 1.057 55 H CA -0.548 55.521 56.048 0.035 0.000 1.264 55 H CB 0.606 30.389 29.762 0.034 0.000 1.404 55 H HN 0.054 nan 8.280 nan 0.000 0.462 56 N N 2.679 121.466 118.700 0.146 0.000 2.443 56 N HA -0.137 4.601 4.740 -0.003 0.000 0.184 56 N C 1.538 177.115 175.510 0.111 0.000 1.037 56 N CA 0.595 53.710 53.050 0.108 0.000 0.896 56 N CB 0.442 38.985 38.487 0.093 0.000 0.959 56 N HN 0.543 nan 8.380 nan 0.000 0.442 57 K N 1.701 122.178 120.400 0.129 0.000 1.973 57 K HA -0.074 4.244 4.320 -0.003 0.000 0.210 57 K C 1.785 178.449 176.600 0.107 0.000 1.045 57 K CA 0.860 57.205 56.287 0.098 0.000 0.937 57 K CB -0.911 31.632 32.500 0.071 0.000 0.721 57 K HN 0.188 nan 8.250 nan 0.000 0.438 58 E N 0.823 121.096 120.200 0.122 0.000 2.108 58 E HA -0.193 4.155 4.350 -0.003 0.000 0.203 58 E C 1.903 178.584 176.600 0.134 0.000 1.022 58 E CA 2.314 58.787 56.400 0.121 0.000 0.823 58 E CB -0.188 29.584 29.700 0.121 0.000 0.744 58 E HN 0.393 nan 8.360 nan 0.000 0.456 59 T N 0.520 115.138 114.554 0.107 0.000 2.428 59 T HA -0.244 4.104 4.350 -0.003 0.000 0.248 59 T C 1.972 176.763 174.700 0.152 0.000 1.284 59 T CA 2.209 64.366 62.100 0.095 0.000 1.217 59 T CB -0.710 68.206 68.868 0.081 0.000 0.864 59 T HN 0.021 nan 8.240 nan 0.000 0.402 60 V N 1.978 121.978 119.914 0.144 0.000 2.280 60 V HA -0.359 3.759 4.120 -0.003 0.000 0.258 60 V C 2.665 178.947 176.094 0.314 0.000 1.081 60 V CA 2.264 64.699 62.300 0.226 0.000 1.070 60 V CB -1.029 30.913 31.823 0.199 0.000 0.666 60 V HN 0.552 nan 8.190 nan 0.000 0.450 61 Q N -1.098 118.828 119.800 0.210 0.000 2.030 61 Q HA -0.261 4.077 4.340 -0.003 0.000 0.204 61 Q C 2.394 178.498 176.000 0.173 0.000 0.986 61 Q CA 1.933 57.841 55.803 0.176 0.000 0.843 61 Q CB -0.489 28.318 28.738 0.116 0.000 0.904 61 Q HN 0.789 nan 8.270 nan 0.000 0.420 62 H N 1.329 120.442 119.070 0.071 0.000 2.319 62 H HA -0.067 4.487 4.556 -0.002 0.000 0.299 62 H C 0.460 175.786 175.328 -0.003 0.000 1.092 62 H CA 1.514 57.586 56.048 0.041 0.000 1.302 62 H CB 0.002 29.793 29.762 0.047 0.000 1.373 62 H HN 0.198 nan 8.280 nan 0.000 0.497 63 S N 0.422 116.220 115.700 0.164 0.000 2.548 63 S HA 0.070 4.539 4.470 -0.003 0.000 0.277 63 S C 0.228 174.633 174.600 -0.325 0.000 1.315 63 S CA -0.276 57.903 58.200 -0.034 0.000 1.050 63 S CB 1.468 64.626 63.200 -0.071 0.000 0.918 63 S HN 0.244 nan 8.310 nan 0.000 0.497 64 D N 1.171 121.400 120.400 -0.284 0.000 2.323 64 D HA 0.144 4.782 4.640 -0.003 0.000 0.218 64 D C -0.261 175.807 176.300 -0.386 0.000 0.973 64 D CA 0.468 54.280 54.000 -0.312 0.000 0.890 64 D CB 0.246 40.937 40.800 -0.181 0.000 1.011 64 D HN 0.414 nan 8.370 nan 0.000 0.499 65 V N 2.053 121.756 119.914 -0.352 0.000 2.325 65 V HA 0.278 4.396 4.120 -0.003 0.000 0.280 65 V C -0.971 174.833 176.094 -0.484 0.000 1.016 65 V CA -0.822 61.215 62.300 -0.439 0.000 0.818 65 V CB 1.676 33.231 31.823 -0.446 0.000 1.019 65 V HN 0.021 nan 8.190 nan 0.000 0.434 66 L N 5.715 126.647 121.223 -0.486 0.000 2.312 66 L HA 0.648 4.987 4.340 -0.003 0.000 0.281 66 L C -0.728 175.844 176.870 -0.496 0.000 1.070 66 L CA 0.102 54.721 54.840 -0.368 0.000 0.805 66 L CB 0.888 42.815 42.059 -0.220 0.000 1.174 66 L HN 0.389 nan 8.230 nan 0.000 0.434 67 F N 4.657 124.353 119.950 -0.423 0.000 2.425 67 F HA 0.500 5.025 4.527 -0.003 0.000 0.331 67 F C -0.099 175.628 175.800 -0.122 0.000 1.085 67 F CA -0.526 57.255 58.000 -0.365 0.000 1.028 67 F CB 1.363 39.895 39.000 -0.781 0.000 1.177 67 F HN 0.177 nan 8.300 nan 0.000 0.487 68 L N 3.301 124.620 121.223 0.161 0.000 2.295 68 L HA 0.628 4.966 4.340 -0.003 0.000 0.281 68 L C -0.483 176.502 176.870 0.191 0.000 1.018 68 L CA -0.653 54.271 54.840 0.139 0.000 0.841 68 L CB 1.153 43.253 42.059 0.069 0.000 1.218 68 L HN 0.732 nan 8.230 nan 0.000 0.424 69 A N 4.029 126.971 122.820 0.204 0.000 2.984 69 A HA 0.598 4.916 4.320 -0.003 0.000 0.320 69 A C -0.064 177.589 177.584 0.115 0.000 1.142 69 A CA -0.228 51.916 52.037 0.178 0.000 0.772 69 A CB 0.618 19.767 19.000 0.249 0.000 1.195 69 A HN 0.424 nan 8.150 nan 0.000 0.459 70 V N 0.089 120.049 119.914 0.076 0.000 3.399 70 V HA 0.257 4.376 4.120 -0.003 0.000 0.357 70 V C -0.187 175.920 176.094 0.022 0.000 1.480 70 V CA -0.234 62.092 62.300 0.042 0.000 1.263 70 V CB -1.247 30.596 31.823 0.033 0.000 1.103 70 V HN 0.861 nan 8.190 nan 0.000 0.533 71 K N -0.796 119.622 120.400 0.030 0.000 6.766 71 K HA -0.156 4.162 4.320 -0.003 0.000 0.584 71 K C -2.569 174.034 176.600 0.006 0.000 2.569 71 K CA 0.343 56.642 56.287 0.020 0.000 2.020 71 K CB -0.874 31.642 32.500 0.027 0.000 2.476 71 K HN 0.100 nan 8.250 nan 0.000 0.221 72 P HA -0.116 nan 4.420 nan 0.000 0.217 72 P C 0.090 177.346 177.300 -0.073 0.000 1.151 72 P CA 1.031 64.081 63.100 -0.082 0.000 0.828 72 P CB 0.109 31.707 31.700 -0.169 0.000 0.788 73 H N -0.969 118.110 119.070 0.016 0.000 3.001 73 H HA 0.253 4.807 4.556 -0.003 0.000 0.248 73 H C 1.143 176.441 175.328 -0.050 0.000 1.663 73 H CA 0.637 56.696 56.048 0.018 0.000 1.258 73 H CB -0.541 29.224 29.762 0.005 0.000 1.547 73 H HN 0.247 nan 8.280 nan 0.000 0.557 74 I N -1.398 119.201 120.570 0.049 0.000 4.779 74 I HA -0.165 4.003 4.170 -0.003 0.000 0.302 74 I C 1.780 177.937 176.117 0.067 0.000 1.110 74 I CA -0.010 61.217 61.300 -0.122 0.000 1.434 74 I CB 0.224 38.139 38.000 -0.141 0.000 1.881 74 I HN 0.100 nan 8.210 nan 0.000 0.516 75 I N 2.612 123.230 120.570 0.081 0.000 2.285 75 I HA -0.277 3.891 4.170 -0.003 0.000 0.253 75 I C -0.874 175.344 176.117 0.170 0.000 1.104 75 I CA 2.096 63.458 61.300 0.104 0.000 1.372 75 I CB -1.285 36.754 38.000 0.064 0.000 1.057 75 I HN 0.222 nan 8.210 nan 0.000 0.431 76 P HA -0.178 nan 4.420 nan 0.000 0.214 76 P C 1.508 178.964 177.300 0.260 0.000 1.163 76 P CA 1.579 64.816 63.100 0.229 0.000 0.883 76 P CB -0.076 31.778 31.700 0.257 0.000 0.788 77 F N -0.613 119.363 119.950 0.043 0.000 2.008 77 F HA -0.212 4.314 4.527 -0.002 0.000 0.297 77 F C 2.457 178.277 175.800 0.033 0.000 1.156 77 F CA 0.982 59.008 58.000 0.043 0.000 1.191 77 F CB -1.910 37.117 39.000 0.044 0.000 0.955 77 F HN -0.188 nan 8.300 nan 0.000 0.497 78 I N -0.005 120.731 120.570 0.277 0.000 2.504 78 I HA -0.469 3.699 4.170 -0.003 0.000 0.230 78 I C 2.452 178.612 176.117 0.072 0.000 0.933 78 I CA 1.962 63.343 61.300 0.136 0.000 1.236 78 I CB -1.094 36.964 38.000 0.096 0.000 0.947 78 I HN 0.182 nan 8.210 nan 0.000 0.390 79 L N 0.134 121.387 121.223 0.050 0.000 1.951 79 L HA -0.263 4.075 4.340 -0.003 0.000 0.222 79 L C 1.193 178.020 176.870 -0.071 0.000 1.078 79 L CA 1.473 56.290 54.840 -0.037 0.000 0.778 79 L CB -0.922 41.129 42.059 -0.013 0.000 0.893 79 L HN 0.309 nan 8.230 nan 0.000 0.436 80 D N 1.010 121.428 120.400 0.029 0.000 2.906 80 D HA -0.046 4.592 4.640 -0.003 0.000 0.237 80 D C 0.594 176.946 176.300 0.085 0.000 1.201 80 D CA 0.711 54.770 54.000 0.097 0.000 0.998 80 D CB -0.099 40.761 40.800 0.099 0.000 1.183 80 D HN 0.576 nan 8.370 nan 0.000 0.436 81 E N -1.034 119.183 120.200 0.027 0.000 2.534 81 E HA 0.159 4.508 4.350 -0.003 0.000 0.179 81 E C 1.202 177.800 176.600 -0.003 0.000 0.916 81 E CA 0.018 56.446 56.400 0.048 0.000 1.354 81 E CB 0.965 30.710 29.700 0.075 0.000 1.321 81 E HN 0.132 nan 8.360 nan 0.000 0.663 82 I N -0.570 119.933 120.570 -0.112 0.000 4.983 82 I HA 0.111 4.279 4.170 -0.003 0.000 0.346 82 I C 1.939 177.856 176.117 -0.335 0.000 1.261 82 I CA 0.213 61.423 61.300 -0.150 0.000 1.406 82 I CB 0.792 38.742 38.000 -0.084 0.000 1.529 82 I HN 0.118 nan 8.210 nan 0.000 0.524 83 G N 1.551 109.880 108.800 -0.786 0.000 2.532 83 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.222 83 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.222 83 G C 1.503 176.061 174.900 -0.568 0.000 1.102 83 G CA 1.132 45.434 45.100 -1.329 0.000 0.742 83 G HN 0.463 nan 8.290 nan 0.000 0.577 84 A N -0.144 122.631 122.820 -0.075 0.000 2.218 84 A HA 0.201 4.520 4.320 -0.003 0.000 0.209 84 A C 1.782 179.390 177.584 0.039 0.000 1.168 84 A CA 1.206 53.388 52.037 0.241 0.000 0.804 84 A CB 0.153 19.329 19.000 0.294 0.000 0.834 84 A HN 0.288 nan 8.150 nan 0.000 0.482 85 D N -0.329 120.033 120.400 -0.063 0.000 2.422 85 D HA 0.145 4.784 4.640 -0.003 0.000 0.218 85 D C 0.410 176.565 176.300 -0.241 0.000 1.047 85 D CA 0.007 53.943 54.000 -0.107 0.000 0.885 85 D CB 0.110 40.866 40.800 -0.073 0.000 1.035 85 D HN 0.395 nan 8.370 nan 0.000 0.502 86 I N 3.037 123.459 120.570 -0.247 0.000 2.828 86 I HA -0.116 4.052 4.170 -0.003 0.000 0.292 86 I C 0.401 176.352 176.117 -0.277 0.000 1.206 86 I CA 0.846 61.956 61.300 -0.317 0.000 1.420 86 I CB -0.033 37.861 38.000 -0.176 0.000 1.368 86 I HN -0.019 nan 8.210 nan 0.000 0.556 87 E N 5.917 125.882 120.200 -0.392 0.000 2.731 87 E HA 0.237 4.585 4.350 -0.003 0.000 0.248 87 E C -0.595 175.946 176.600 -0.098 0.000 1.084 87 E CA -0.680 55.601 56.400 -0.198 0.000 0.776 87 E CB 0.870 30.464 29.700 -0.177 0.000 1.404 87 E HN 0.641 nan 8.360 nan 0.000 0.395 88 D N 2.629 122.995 120.400 -0.056 0.000 4.495 88 D HA -0.425 4.213 4.640 -0.003 0.000 0.232 88 D C 1.711 178.017 176.300 0.010 0.000 0.952 88 D CA 2.952 56.938 54.000 -0.022 0.000 2.071 88 D CB -0.944 39.842 40.800 -0.023 0.000 1.145 88 D HN 0.685 nan 8.370 nan 0.000 0.411 89 R N 2.201 122.719 120.500 0.030 0.000 2.091 89 R HA -0.135 4.203 4.340 -0.003 0.000 0.238 89 R C 1.042 177.388 176.300 0.076 0.000 1.136 89 R CA 1.491 57.618 56.100 0.046 0.000 0.959 89 R CB -0.922 29.408 30.300 0.050 0.000 0.856 89 R HN 0.395 nan 8.270 nan 0.000 0.437 90 H N 0.727 119.758 119.070 -0.067 0.000 3.177 90 H HA 0.011 4.566 4.556 -0.003 0.000 0.313 90 H C -0.307 174.959 175.328 -0.102 0.000 0.983 90 H CA 0.844 56.841 56.048 -0.086 0.000 1.358 90 H CB 0.220 29.935 29.762 -0.078 0.000 1.294 90 H HN 0.248 nan 8.280 nan 0.000 0.587 91 I N 3.806 124.304 120.570 -0.119 0.000 2.493 91 I HA 0.108 4.277 4.170 -0.003 0.000 0.279 91 I C -0.614 175.360 176.117 -0.239 0.000 1.045 91 I CA -0.736 60.469 61.300 -0.159 0.000 1.106 91 I CB 1.444 39.324 38.000 -0.200 0.000 1.216 91 I HN 0.184 nan 8.210 nan 0.000 0.459 92 V N 7.142 126.960 119.914 -0.161 0.000 2.405 92 V HA 0.150 4.269 4.120 -0.003 0.000 0.264 92 V C 0.299 176.258 176.094 -0.226 0.000 1.048 92 V CA -0.321 61.870 62.300 -0.182 0.000 0.966 92 V CB 1.261 33.031 31.823 -0.087 0.000 1.015 92 V HN 0.418 nan 8.190 nan 0.000 0.477 93 V N 4.887 124.579 119.914 -0.371 0.000 2.257 93 V HA 0.269 4.387 4.120 -0.003 0.000 0.269 93 V C 0.442 176.421 176.094 -0.190 0.000 1.040 93 V CA -0.110 61.971 62.300 -0.365 0.000 0.813 93 V CB 1.369 32.756 31.823 -0.725 0.000 1.065 93 V HN 0.860 nan 8.190 nan 0.000 0.457 94 S N 4.363 120.027 115.700 -0.060 0.000 2.475 94 S HA 0.332 4.800 4.470 -0.003 0.000 0.281 94 S C -0.161 174.487 174.600 0.079 0.000 1.198 94 S CA -0.384 57.834 58.200 0.029 0.000 1.063 94 S CB 0.293 63.502 63.200 0.016 0.000 0.972 94 S HN 0.748 nan 8.310 nan 0.000 0.486 95 c N 5.396 124.076 118.600 0.133 0.000 2.492 95 c HA 0.848 5.416 4.570 -0.003 0.000 0.284 95 c C 0.365 174.513 174.090 0.097 0.000 1.082 95 c CA -0.734 55.673 56.329 0.130 0.000 1.555 95 c CB -1.272 41.351 42.510 0.188 0.000 1.798 95 c HN 0.966 nan 8.230 nan 0.000 0.413 96 A N 1.595 124.452 122.820 0.062 0.000 2.539 96 A HA 0.920 5.239 4.320 -0.003 0.000 0.296 96 A C -0.333 177.260 177.584 0.015 0.000 1.073 96 A CA -0.329 51.729 52.037 0.036 0.000 0.700 96 A CB 0.753 19.770 19.000 0.028 0.000 1.296 96 A HN 1.155 nan 8.150 nan 0.000 0.405 97 A N 0.196 123.014 122.820 -0.003 0.000 2.477 97 A HA 0.505 4.823 4.320 -0.003 0.000 0.246 97 A C 1.543 179.107 177.584 -0.033 0.000 1.078 97 A CA 0.764 52.792 52.037 -0.014 0.000 0.770 97 A CB -0.669 18.319 19.000 -0.020 0.000 1.011 97 A HN 2.795 nan 8.150 nan 0.000 0.494 98 G N 1.018 109.805 108.800 -0.020 0.000 2.244 98 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.274 98 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.274 98 G C 0.292 175.177 174.900 -0.024 0.000 1.002 98 G CA 0.519 45.605 45.100 -0.024 0.000 0.740 98 G HN 1.396 nan 8.290 nan 0.000 0.516 99 V N 2.623 122.527 119.914 -0.016 0.000 2.153 99 V HA 0.214 4.332 4.120 -0.003 0.000 0.250 99 V C 1.321 177.417 176.094 0.003 0.000 1.334 99 V CA 0.239 62.534 62.300 -0.007 0.000 1.249 99 V CB -0.485 31.339 31.823 0.001 0.000 1.371 99 V HN 0.433 nan 8.190 nan 0.000 0.498 100 T N 3.228 117.783 114.554 0.002 0.000 2.860 100 T HA -0.131 4.217 4.350 -0.003 0.000 0.295 100 T C 1.530 176.234 174.700 0.006 0.000 1.041 100 T CA 0.475 62.578 62.100 0.004 0.000 1.132 100 T CB 0.701 69.572 68.868 0.004 0.000 1.072 100 T HN 0.513 nan 8.240 nan 0.000 0.504 101 I N 1.717 122.289 120.570 0.003 0.000 2.163 101 I HA -0.247 3.921 4.170 -0.003 0.000 0.243 101 I C 2.399 178.515 176.117 -0.001 0.000 1.085 101 I CA 1.688 62.988 61.300 -0.000 0.000 1.347 101 I CB -0.117 37.878 38.000 -0.007 0.000 1.044 101 I HN 0.675 nan 8.210 nan 0.000 0.408 102 S N 0.260 115.958 115.700 -0.003 0.000 2.355 102 S HA -0.160 4.308 4.470 -0.003 0.000 0.222 102 S C 1.989 176.598 174.600 0.015 0.000 1.031 102 S CA 1.468 59.669 58.200 0.001 0.000 0.993 102 S CB -0.213 62.985 63.200 -0.004 0.000 0.859 102 S HN 0.510 nan 8.310 nan 0.000 0.453 103 S N 1.506 117.215 115.700 0.016 0.000 2.400 103 S HA -0.126 4.342 4.470 -0.003 0.000 0.234 103 S C 1.683 176.302 174.600 0.031 0.000 1.049 103 S CA 1.261 59.476 58.200 0.024 0.000 1.039 103 S CB -0.368 62.846 63.200 0.022 0.000 0.856 103 S HN 0.423 nan 8.310 nan 0.000 0.465 104 I N 0.714 121.299 120.570 0.025 0.000 2.703 104 I HA -0.035 4.133 4.170 -0.003 0.000 0.259 104 I C 2.288 178.424 176.117 0.032 0.000 1.151 104 I CA 0.727 62.042 61.300 0.026 0.000 1.470 104 I CB -0.113 37.897 38.000 0.016 0.000 1.112 104 I HN 0.280 nan 8.210 nan 0.000 0.437 105 E N 0.787 121.007 120.200 0.033 0.000 2.204 105 E HA -0.197 4.152 4.350 -0.003 0.000 0.194 105 E C 1.914 178.564 176.600 0.084 0.000 0.989 105 E CA 0.809 57.244 56.400 0.058 0.000 0.824 105 E CB 0.144 29.864 29.700 0.034 0.000 0.756 105 E HN 0.438 nan 8.360 nan 0.000 0.477 106 K N 1.030 121.471 120.400 0.067 0.000 1.980 106 K HA -0.064 4.255 4.320 -0.003 0.000 0.208 106 K C 2.096 178.759 176.600 0.105 0.000 1.043 106 K CA 0.724 57.058 56.287 0.078 0.000 0.938 106 K CB -0.049 32.485 32.500 0.057 0.000 0.724 106 K HN -0.103 nan 8.250 nan 0.000 0.438 107 K N 0.856 121.313 120.400 0.096 0.000 2.228 107 K HA -0.160 4.158 4.320 -0.003 0.000 0.205 107 K C 1.945 178.660 176.600 0.192 0.000 1.045 107 K CA 1.125 57.492 56.287 0.133 0.000 0.931 107 K CB -0.056 32.496 32.500 0.087 0.000 0.727 107 K HN 0.199 nan 8.250 nan 0.000 0.458 108 L N -0.814 120.480 121.223 0.118 0.000 2.408 108 L HA 0.002 4.340 4.340 -0.003 0.000 0.215 108 L C 2.033 179.032 176.870 0.215 0.000 1.081 108 L CA 0.227 55.110 54.840 0.072 0.000 0.840 108 L CB 0.059 42.105 42.059 -0.022 0.000 1.002 108 L HN -0.050 nan 8.230 nan 0.000 0.468 109 S N 0.677 116.485 115.700 0.180 0.000 2.474 109 S HA -0.072 4.396 4.470 -0.003 0.000 0.235 109 S C 1.946 176.645 174.600 0.166 0.000 0.997 109 S CA 0.945 59.235 58.200 0.150 0.000 0.949 109 S CB -0.106 63.176 63.200 0.137 0.000 0.766 109 S HN 0.434 nan 8.310 nan 0.000 0.517 110 A N -0.135 122.834 122.820 0.247 0.000 2.248 110 A HA 0.265 4.583 4.320 -0.003 0.000 0.210 110 A C 0.644 178.185 177.584 -0.071 0.000 1.174 110 A CA 0.793 52.894 52.037 0.107 0.000 0.750 110 A CB -0.308 18.755 19.000 0.105 0.000 0.780 110 A HN 0.393 nan 8.150 nan 0.000 0.478 111 F N -2.204 117.737 119.950 -0.014 0.000 2.669 111 F HA 0.511 5.036 4.527 -0.003 0.000 0.172 111 F C 0.614 176.393 175.800 -0.035 0.000 1.502 111 F CA -1.189 56.797 58.000 -0.023 0.000 1.099 111 F CB -0.585 38.401 39.000 -0.022 0.000 1.945 111 F HN -0.196 nan 8.300 nan 0.000 0.181 112 R N 2.278 122.913 120.500 0.225 0.000 2.500 112 R HA 0.001 4.340 4.340 -0.003 0.000 0.281 112 R C -2.051 174.263 176.300 0.024 0.000 0.953 112 R CA -0.416 55.725 56.100 0.068 0.000 1.108 112 R CB -0.279 30.032 30.300 0.018 0.000 0.901 112 R HN 0.066 nan 8.270 nan 0.000 0.410 113 P HA -0.220 nan 4.420 nan 0.000 0.203 113 P C -0.812 176.370 177.300 -0.197 0.000 1.002 113 P CA 1.988 65.037 63.100 -0.086 0.000 0.964 113 P CB 0.150 31.793 31.700 -0.095 0.000 0.727 114 A N -0.462 122.151 122.820 -0.346 0.000 2.511 114 A HA 0.445 4.764 4.320 -0.003 0.000 0.340 114 A C -2.262 175.134 177.584 -0.313 0.000 1.396 114 A CA -1.477 50.056 52.037 -0.840 0.000 0.887 114 A CB -0.178 18.096 19.000 -1.210 0.000 1.145 114 A HN 0.122 nan 8.150 nan 0.000 0.497 115 P HA 0.229 nan 4.420 nan 0.000 0.272 115 P C -0.798 176.579 177.300 0.130 0.000 1.240 115 P CA -0.230 62.905 63.100 0.058 0.000 0.791 115 P CB 0.801 32.539 31.700 0.063 0.000 0.978 116 R N 0.829 121.366 120.500 0.061 0.000 2.287 116 R HA 0.487 4.826 4.340 -0.003 0.000 0.316 116 R C -0.840 175.459 176.300 -0.003 0.000 1.050 116 R CA -0.734 55.391 56.100 0.041 0.000 0.983 116 R CB 1.077 31.384 30.300 0.013 0.000 1.140 116 R HN 0.260 nan 8.270 nan 0.000 0.528 117 V N 5.649 125.564 119.914 0.002 0.000 2.417 117 V HA 0.462 4.580 4.120 -0.003 0.000 0.291 117 V C -0.095 175.985 176.094 -0.024 0.000 1.024 117 V CA -0.620 61.665 62.300 -0.025 0.000 0.861 117 V CB 1.925 33.741 31.823 -0.011 0.000 0.985 117 V HN 0.591 nan 8.190 nan 0.000 0.436 118 I N 5.545 126.088 120.570 -0.045 0.000 2.382 118 I HA 0.521 4.689 4.170 -0.003 0.000 0.286 118 I C 0.246 176.370 176.117 0.012 0.000 1.002 118 I CA -0.572 60.724 61.300 -0.006 0.000 1.135 118 I CB 1.459 39.422 38.000 -0.062 0.000 1.288 118 I HN 0.529 nan 8.210 nan 0.000 0.448 119 R N 5.154 125.687 120.500 0.056 0.000 2.539 119 R HA 0.579 4.917 4.340 -0.003 0.000 0.275 119 R C -0.730 175.637 176.300 0.112 0.000 1.077 119 R CA -0.060 56.075 56.100 0.060 0.000 1.097 119 R CB 1.319 31.645 30.300 0.043 0.000 1.018 119 R HN 0.888 nan 8.270 nan 0.000 0.483 120 c N 3.950 122.611 118.600 0.102 0.000 3.288 120 c HA 0.800 5.369 4.570 -0.003 0.000 0.318 120 c C -1.647 172.509 174.090 0.110 0.000 1.356 120 c CA -0.936 55.477 56.329 0.141 0.000 1.359 120 c CB 1.726 44.332 42.510 0.160 0.000 1.688 120 c HN 0.959 nan 8.230 nan 0.000 0.467 121 M N 3.616 123.283 119.600 0.111 0.000 2.284 121 M HA 0.710 5.188 4.480 -0.003 0.000 0.281 121 M C -0.476 175.868 176.300 0.075 0.000 1.083 121 M CA 0.357 55.704 55.300 0.078 0.000 0.965 121 M CB 1.936 34.568 32.600 0.053 0.000 1.717 121 M HN 1.374 nan 8.290 nan 0.000 0.479 122 T N 0.885 115.474 114.554 0.057 0.000 2.792 122 T HA 0.851 5.199 4.350 -0.003 0.000 0.303 122 T C -1.127 173.579 174.700 0.010 0.000 1.310 122 T CA -0.939 61.184 62.100 0.038 0.000 1.007 122 T CB 1.333 70.221 68.868 0.033 0.000 1.335 122 T HN 0.770 nan 8.240 nan 0.000 0.504 123 N N -0.354 118.343 118.700 -0.005 0.000 2.525 123 N HA 0.451 5.189 4.740 -0.003 0.000 0.288 123 N C 1.097 176.594 175.510 -0.022 0.000 1.242 123 N CA -0.663 52.372 53.050 -0.024 0.000 0.905 123 N CB -0.224 38.234 38.487 -0.048 0.000 1.258 123 N HN 0.636 nan 8.380 nan 0.000 0.551 124 T N 0.088 114.639 114.554 -0.006 0.000 2.635 124 T HA -0.094 4.255 4.350 -0.003 0.000 0.267 124 T C -1.043 173.670 174.700 0.022 0.000 1.040 124 T CA 1.728 63.845 62.100 0.028 0.000 1.156 124 T CB -1.334 67.592 68.868 0.096 0.000 0.863 124 T HN 0.602 nan 8.240 nan 0.000 0.430 125 P HA -0.060 nan 4.420 nan 0.000 0.224 125 P C 1.333 178.622 177.300 -0.018 0.000 1.138 125 P CA 0.595 63.714 63.100 0.032 0.000 0.780 125 P CB -0.545 31.173 31.700 0.030 0.000 0.755 126 V N -0.091 119.789 119.914 -0.057 0.000 2.828 126 V HA -0.197 3.921 4.120 -0.003 0.000 0.260 126 V C 2.617 178.615 176.094 -0.161 0.000 1.101 126 V CA 1.528 63.754 62.300 -0.123 0.000 1.123 126 V CB -1.157 30.559 31.823 -0.179 0.000 0.704 126 V HN 0.045 nan 8.190 nan 0.000 0.493 127 V N -0.724 119.119 119.914 -0.118 0.000 2.867 127 V HA -0.097 4.021 4.120 -0.003 0.000 0.260 127 V C 1.488 177.527 176.094 -0.092 0.000 1.099 127 V CA 1.246 63.466 62.300 -0.134 0.000 1.122 127 V CB -0.409 31.393 31.823 -0.036 0.000 0.708 127 V HN 0.496 nan 8.190 nan 0.000 0.490 128 V N -0.060 119.822 119.914 -0.053 0.000 2.991 128 V HA 0.392 4.510 4.120 -0.003 0.000 0.355 128 V C 0.791 176.868 176.094 -0.029 0.000 1.384 128 V CA 0.487 62.770 62.300 -0.028 0.000 1.171 128 V CB -0.445 31.382 31.823 0.006 0.000 1.190 128 V HN 0.599 nan 8.190 nan 0.000 0.540 129 R N 0.989 121.452 120.500 -0.061 0.000 4.021 129 R HA -0.242 4.096 4.340 -0.003 0.000 0.205 129 R C 0.010 176.296 176.300 -0.023 0.000 0.337 129 R CA 1.607 57.676 56.100 -0.050 0.000 0.833 129 R CB -1.345 28.946 30.300 -0.016 0.000 0.966 129 R HN 0.339 nan 8.270 nan 0.000 0.572 130 E N 1.737 121.943 120.200 0.011 0.000 1.106 130 E HA -0.148 4.200 4.350 -0.003 0.000 0.171 130 E C -0.069 176.548 176.600 0.028 0.000 0.785 130 E CA 1.698 58.117 56.400 0.032 0.000 0.392 130 E CB -1.495 28.224 29.700 0.032 0.000 1.053 130 E HN 0.452 nan 8.360 nan 0.000 0.238 131 G N -0.406 108.412 108.800 0.029 0.000 2.452 131 G HA2 0.605 4.563 3.960 -0.003 0.000 0.324 131 G HA3 0.605 4.563 3.960 -0.003 0.000 0.324 131 G C -0.707 174.247 174.900 0.090 0.000 1.214 131 G CA -0.153 44.962 45.100 0.025 0.000 0.947 131 G HN 0.323 nan 8.290 nan 0.000 0.478 132 A N 1.699 124.582 122.820 0.105 0.000 2.252 132 A HA 0.771 5.089 4.320 -0.003 0.000 0.309 132 A C 0.456 178.125 177.584 0.141 0.000 1.285 132 A CA -0.213 51.953 52.037 0.214 0.000 0.900 132 A CB 0.355 19.454 19.000 0.165 0.000 1.157 132 A HN 1.389 nan 8.150 nan 0.000 0.536 133 T N -0.408 114.214 114.554 0.114 0.000 2.921 133 T HA 0.662 5.010 4.350 -0.003 0.000 0.297 133 T C -0.879 173.832 174.700 0.018 0.000 1.013 133 T CA -0.614 61.521 62.100 0.057 0.000 0.990 133 T CB 1.263 70.160 68.868 0.048 0.000 1.023 133 T HN 0.549 nan 8.240 nan 0.000 0.447 134 V N 4.039 123.989 119.914 0.061 0.000 2.735 134 V HA 0.807 4.925 4.120 -0.003 0.000 0.310 134 V C -1.249 174.899 176.094 0.090 0.000 1.061 134 V CA -0.985 61.323 62.300 0.012 0.000 0.913 134 V CB 1.713 33.537 31.823 0.002 0.000 1.005 134 V HN 1.058 nan 8.190 nan 0.000 0.428 135 Y N 1.899 122.183 120.300 -0.027 0.000 2.562 135 Y HA 0.910 5.459 4.550 -0.003 0.000 0.345 135 Y C -0.495 175.392 175.900 -0.021 0.000 1.045 135 Y CA -1.384 56.706 58.100 -0.017 0.000 1.028 135 Y CB 1.797 40.247 38.460 -0.016 0.000 1.297 135 Y HN 0.703 nan 8.280 nan 0.000 0.463 136 A N 2.409 125.290 122.820 0.101 0.000 2.267 136 A HA 0.498 4.817 4.320 -0.003 0.000 0.315 136 A C -0.147 177.510 177.584 0.122 0.000 1.297 136 A CA -0.649 51.404 52.037 0.028 0.000 0.865 136 A CB 0.479 19.481 19.000 0.002 0.000 1.165 136 A HN 0.884 nan 8.150 nan 0.000 0.513 137 T N 2.804 117.433 114.554 0.125 0.000 2.871 137 T HA 0.380 4.728 4.350 -0.003 0.000 0.296 137 T C 1.198 175.919 174.700 0.035 0.000 0.998 137 T CA 0.872 63.039 62.100 0.112 0.000 1.162 137 T CB -0.121 68.805 68.868 0.096 0.000 0.947 137 T HN 1.020 nan 8.240 nan 0.000 0.536 138 G N 4.031 112.841 108.800 0.016 0.000 2.527 138 G HA2 0.151 4.109 3.960 -0.003 0.000 0.279 138 G HA3 0.151 4.109 3.960 -0.003 0.000 0.279 138 G C 1.157 176.021 174.900 -0.059 0.000 1.374 138 G CA 0.149 45.235 45.100 -0.023 0.000 1.053 138 G HN 0.748 nan 8.290 nan 0.000 0.539 139 T N -0.683 113.788 114.554 -0.138 0.000 2.781 139 T HA 0.002 4.350 4.350 -0.003 0.000 0.252 139 T C 2.112 176.673 174.700 -0.232 0.000 1.039 139 T CA 1.308 63.259 62.100 -0.248 0.000 1.147 139 T CB -0.288 68.299 68.868 -0.468 0.000 0.865 139 T HN 0.475 nan 8.240 nan 0.000 0.423 140 H N 1.289 120.360 119.070 0.001 0.000 2.384 140 H HA 0.412 4.966 4.556 -0.003 0.000 0.300 140 H C 1.483 176.808 175.328 -0.005 0.000 1.057 140 H CA 0.457 56.505 56.048 -0.001 0.000 1.370 140 H CB -0.904 28.858 29.762 -0.001 0.000 1.417 140 H HN 0.318 nan 8.280 nan 0.000 0.527 141 A N 3.809 126.685 122.820 0.093 0.000 2.550 141 A HA -0.145 4.173 4.320 -0.003 0.000 0.273 141 A C 0.869 178.470 177.584 0.028 0.000 1.017 141 A CA 0.350 52.411 52.037 0.040 0.000 0.910 141 A CB -0.492 18.514 19.000 0.010 0.000 0.891 141 A HN 0.400 nan 8.150 nan 0.000 0.507 142 Q N 0.711 120.526 119.800 0.024 0.000 2.681 142 Q HA -0.061 4.277 4.340 -0.003 0.000 0.286 142 Q C 0.774 176.780 176.000 0.011 0.000 1.231 142 Q CA 0.992 56.805 55.803 0.016 0.000 1.043 142 Q CB 0.171 28.912 28.738 0.005 0.000 1.336 142 Q HN 0.663 nan 8.270 nan 0.000 0.516 143 V N 0.462 120.382 119.914 0.010 0.000 3.189 143 V HA 0.070 4.188 4.120 -0.003 0.000 0.366 143 V C 0.484 176.584 176.094 0.008 0.000 1.313 143 V CA 0.529 62.837 62.300 0.012 0.000 1.302 143 V CB -0.545 31.285 31.823 0.012 0.000 1.260 143 V HN 0.710 nan 8.190 nan 0.000 0.484 144 E N -0.622 119.578 120.200 -0.001 0.000 2.767 144 E HA 0.077 4.425 4.350 -0.003 0.000 0.192 144 E C 0.075 176.660 176.600 -0.025 0.000 0.938 144 E CA -0.053 56.342 56.400 -0.008 0.000 1.312 144 E CB 0.587 30.282 29.700 -0.009 0.000 1.072 144 E HN 0.424 nan 8.360 nan 0.000 0.511 145 D N 0.161 120.542 120.400 -0.031 0.000 2.339 145 D HA 0.026 4.664 4.640 -0.003 0.000 0.217 145 D C 1.583 177.831 176.300 -0.088 0.000 1.050 145 D CA 0.379 54.340 54.000 -0.064 0.000 0.856 145 D CB 0.704 41.467 40.800 -0.061 0.000 0.922 145 D HN 0.250 nan 8.370 nan 0.000 0.518 146 G N 0.822 109.599 108.800 -0.038 0.000 2.437 146 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.212 146 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.212 146 G C 1.664 176.542 174.900 -0.036 0.000 1.174 146 G CA -0.134 44.955 45.100 -0.017 0.000 0.811 146 G HN 0.126 nan 8.290 nan 0.000 0.537 147 R N -0.557 119.935 120.500 -0.013 0.000 2.211 147 R HA -0.019 4.319 4.340 -0.003 0.000 0.240 147 R C 2.260 178.533 176.300 -0.045 0.000 1.144 147 R CA 0.929 57.020 56.100 -0.014 0.000 0.992 147 R CB -0.245 30.049 30.300 -0.009 0.000 0.869 147 R HN 0.371 nan 8.270 nan 0.000 0.462 148 L N -0.380 120.796 121.223 -0.078 0.000 2.187 148 L HA -0.020 4.319 4.340 -0.003 0.000 0.197 148 L C 2.242 179.028 176.870 -0.140 0.000 1.090 148 L CA 1.045 55.826 54.840 -0.098 0.000 0.781 148 L CB -0.408 41.585 42.059 -0.109 0.000 0.956 148 L HN 0.006 nan 8.230 nan 0.000 0.463 149 M N 0.328 119.797 119.600 -0.217 0.000 2.226 149 M HA -0.304 4.174 4.480 -0.003 0.000 0.257 149 M C 2.107 178.227 176.300 -0.300 0.000 1.070 149 M CA 2.565 57.674 55.300 -0.319 0.000 1.087 149 M CB -0.974 31.315 32.600 -0.519 0.000 1.278 149 M HN 0.458 nan 8.290 nan 0.000 0.426 150 E N -0.615 119.366 120.200 -0.365 0.000 2.013 150 E HA -0.318 4.031 4.350 -0.003 0.000 0.202 150 E C 2.175 178.751 176.600 -0.041 0.000 1.018 150 E CA 2.013 58.325 56.400 -0.148 0.000 0.834 150 E CB -0.575 29.157 29.700 0.053 0.000 0.770 150 E HN 0.749 nan 8.360 nan 0.000 0.459 151 Q N -0.150 119.633 119.800 -0.028 0.000 2.315 151 Q HA -0.240 4.098 4.340 -0.003 0.000 0.213 151 Q C 2.248 178.261 176.000 0.023 0.000 0.994 151 Q CA 1.435 57.238 55.803 -0.001 0.000 0.906 151 Q CB -0.128 28.603 28.738 -0.012 0.000 0.918 151 Q HN 0.304 nan 8.270 nan 0.000 0.427 152 L N -0.443 120.792 121.223 0.020 0.000 2.044 152 L HA -0.111 4.227 4.340 -0.003 0.000 0.205 152 L C 1.656 178.697 176.870 0.285 0.000 1.075 152 L CA 1.586 56.485 54.840 0.098 0.000 0.747 152 L CB -0.134 41.944 42.059 0.032 0.000 0.903 152 L HN 0.161 nan 8.230 nan 0.000 0.435 153 L N -1.308 120.049 121.223 0.223 0.000 2.529 153 L HA 0.168 4.506 4.340 -0.003 0.000 0.223 153 L C 2.151 179.062 176.870 0.067 0.000 1.113 153 L CA 0.506 55.462 54.840 0.194 0.000 0.861 153 L CB -0.526 41.634 42.059 0.168 0.000 1.012 153 L HN 0.035 nan 8.230 nan 0.000 0.461 154 S N -0.833 114.896 115.700 0.049 0.000 2.507 154 S HA -0.099 4.370 4.470 -0.003 0.000 0.235 154 S C 1.976 176.603 174.600 0.044 0.000 0.988 154 S CA 1.062 59.275 58.200 0.022 0.000 0.944 154 S CB -0.173 63.038 63.200 0.019 0.000 0.762 154 S HN 0.423 nan 8.310 nan 0.000 0.526 155 S N 0.533 116.273 115.700 0.066 0.000 2.562 155 S HA 0.113 4.581 4.470 -0.003 0.000 0.221 155 S C 0.610 175.224 174.600 0.023 0.000 0.975 155 S CA 0.226 58.467 58.200 0.068 0.000 0.918 155 S CB 0.339 63.616 63.200 0.128 0.000 0.772 155 S HN 0.308 nan 8.310 nan 0.000 0.531 156 V N 0.953 120.855 119.914 -0.020 0.000 2.886 156 V HA 0.637 4.755 4.120 -0.003 0.000 0.368 156 V C 0.354 176.407 176.094 -0.069 0.000 1.313 156 V CA -0.044 62.194 62.300 -0.104 0.000 1.491 156 V CB -0.053 31.581 31.823 -0.315 0.000 1.345 156 V HN 0.459 nan 8.190 nan 0.000 0.646 157 G N 0.756 109.556 108.800 0.001 0.000 2.293 157 G HA2 0.146 4.104 3.960 -0.003 0.000 0.282 157 G HA3 0.146 4.104 3.960 -0.003 0.000 0.282 157 G C -1.322 173.647 174.900 0.115 0.000 1.299 157 G CA -0.422 44.709 45.100 0.053 0.000 1.018 157 G HN 0.472 nan 8.290 nan 0.000 0.478 158 F N 0.490 120.444 119.950 0.007 0.000 2.385 158 F HA 0.768 5.293 4.527 -0.003 0.000 0.336 158 F C 0.234 176.058 175.800 0.041 0.000 1.100 158 F CA -0.855 57.155 58.000 0.017 0.000 1.116 158 F CB 1.513 40.514 39.000 0.002 0.000 1.166 158 F HN 0.748 nan 8.300 nan 0.000 0.511 159 C N 4.696 123.425 119.300 -0.951 0.000 2.783 159 C HA 0.840 5.298 4.460 -0.003 0.000 0.312 159 C C -0.923 173.638 174.990 -0.715 0.000 1.182 159 C CA 0.069 58.671 59.018 -0.693 0.000 1.432 159 C CB 1.181 28.814 27.740 -0.178 0.000 1.933 159 C HN 1.053 nan 8.230 nan 0.000 0.473 160 T N 3.070 117.344 114.554 -0.467 0.000 3.003 160 T HA 0.298 4.646 4.350 -0.003 0.000 0.354 160 T C -1.441 172.983 174.700 -0.460 0.000 1.651 160 T CA -0.521 61.394 62.100 -0.309 0.000 1.103 160 T CB 1.219 69.947 68.868 -0.233 0.000 1.450 160 T HN 0.864 nan 8.240 nan 0.000 0.484 161 E N 1.833 121.634 120.200 -0.665 0.000 2.366 161 E HA 0.657 5.006 4.350 -0.003 0.000 0.266 161 E C -0.864 175.469 176.600 -0.446 0.000 1.051 161 E CA -0.669 55.119 56.400 -1.021 0.000 0.884 161 E CB 1.100 30.266 29.700 -0.889 0.000 1.006 161 E HN 0.206 nan 8.360 nan 0.000 0.417 162 V N 1.804 121.498 119.914 -0.365 0.000 2.841 162 V HA 0.126 4.244 4.120 -0.003 0.000 0.310 162 V C -0.538 175.479 176.094 -0.129 0.000 1.090 162 V CA -1.048 61.146 62.300 -0.178 0.000 0.930 162 V CB 1.996 33.747 31.823 -0.121 0.000 1.014 162 V HN 0.774 nan 8.190 nan 0.000 0.425 163 E N 1.857 122.008 120.200 -0.082 0.000 2.608 163 E HA -0.070 4.278 4.350 -0.003 0.000 0.259 163 E C 1.222 177.795 176.600 -0.045 0.000 0.951 163 E CA 0.818 57.184 56.400 -0.056 0.000 0.945 163 E CB 0.545 30.221 29.700 -0.039 0.000 0.916 163 E HN 0.756 nan 8.360 nan 0.000 0.477 164 E N 3.218 123.397 120.200 -0.035 0.000 2.130 164 E HA -0.296 4.052 4.350 -0.003 0.000 0.196 164 E C 1.022 177.613 176.600 -0.015 0.000 0.998 164 E CA 1.728 58.115 56.400 -0.022 0.000 0.806 164 E CB 0.052 29.743 29.700 -0.014 0.000 0.738 164 E HN 0.694 nan 8.360 nan 0.000 0.459 165 D N 0.806 121.197 120.400 -0.015 0.000 2.190 165 D HA -0.234 4.404 4.640 -0.003 0.000 0.200 165 D C 2.101 178.395 176.300 -0.009 0.000 0.992 165 D CA 1.070 55.064 54.000 -0.010 0.000 0.854 165 D CB -0.567 40.227 40.800 -0.010 0.000 0.936 165 D HN 0.388 nan 8.370 nan 0.000 0.462 166 L N 0.224 121.439 121.223 -0.013 0.000 2.007 166 L HA -0.061 4.278 4.340 -0.003 0.000 0.205 166 L C 2.890 179.758 176.870 -0.004 0.000 1.073 166 L CA 0.603 55.438 54.840 -0.009 0.000 0.744 166 L CB -0.567 41.483 42.059 -0.015 0.000 0.898 166 L HN -0.086 nan 8.230 nan 0.000 0.435 167 I N 0.706 121.272 120.570 -0.006 0.000 2.247 167 I HA -0.467 3.702 4.170 -0.003 0.000 0.249 167 I C 1.880 178.001 176.117 0.007 0.000 1.027 167 I CA 1.917 63.218 61.300 0.003 0.000 1.316 167 I CB -0.554 37.449 38.000 0.005 0.000 1.007 167 I HN 0.377 nan 8.210 nan 0.000 0.430 168 D N 0.230 120.633 120.400 0.005 0.000 2.221 168 D HA -0.135 4.503 4.640 -0.003 0.000 0.204 168 D C 2.092 178.398 176.300 0.009 0.000 0.982 168 D CA 1.380 55.383 54.000 0.006 0.000 0.857 168 D CB -0.036 40.766 40.800 0.004 0.000 0.934 168 D HN 0.503 nan 8.370 nan 0.000 0.475 169 A N -0.063 122.763 122.820 0.010 0.000 1.878 169 A HA -0.026 4.292 4.320 -0.003 0.000 0.213 169 A C 1.878 179.474 177.584 0.019 0.000 1.192 169 A CA 0.376 52.421 52.037 0.014 0.000 0.619 169 A CB -0.443 18.563 19.000 0.009 0.000 0.837 169 A HN 0.107 nan 8.150 nan 0.000 0.446 170 V N 1.440 121.365 119.914 0.018 0.000 3.456 170 V HA -0.101 4.017 4.120 -0.003 0.000 0.271 170 V C 1.482 177.588 176.094 0.020 0.000 1.242 170 V CA 1.878 64.192 62.300 0.025 0.000 1.209 170 V CB -1.855 29.985 31.823 0.029 0.000 0.961 170 V HN 0.651 nan 8.190 nan 0.000 0.521 171 T N -0.665 113.897 114.554 0.014 0.000 3.125 171 T HA 0.136 4.485 4.350 -0.003 0.000 0.252 171 T C 1.891 176.588 174.700 -0.006 0.000 0.981 171 T CA 0.575 62.674 62.100 -0.001 0.000 1.069 171 T CB 0.182 69.051 68.868 0.001 0.000 1.091 171 T HN 0.478 nan 8.240 nan 0.000 0.460 172 G N 0.884 109.701 108.800 0.028 0.000 2.679 172 G HA2 0.158 4.116 3.960 -0.003 0.000 0.212 172 G HA3 0.158 4.116 3.960 -0.003 0.000 0.212 172 G C 1.095 176.086 174.900 0.152 0.000 1.137 172 G CA 0.592 45.739 45.100 0.079 0.000 0.787 172 G HN 0.304 nan 8.290 nan 0.000 0.534 173 L N 0.152 121.429 121.223 0.090 0.000 3.277 173 L HA 0.284 4.622 4.340 -0.003 0.000 0.178 173 L C 2.758 179.661 176.870 0.055 0.000 1.384 173 L CA 1.456 56.363 54.840 0.111 0.000 1.254 173 L CB -0.393 41.700 42.059 0.056 0.000 1.593 173 L HN 0.055 nan 8.230 nan 0.000 0.748 174 S N -0.263 115.451 115.700 0.023 0.000 2.447 174 S HA -0.015 4.454 4.470 -0.003 0.000 0.233 174 S C 1.836 176.411 174.600 -0.043 0.000 1.006 174 S CA 0.604 58.803 58.200 -0.001 0.000 0.957 174 S CB -1.321 61.899 63.200 0.034 0.000 0.773 174 S HN 0.623 nan 8.310 nan 0.000 0.507 175 G N 2.105 110.878 108.800 -0.046 0.000 2.524 175 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.215 175 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.215 175 G C 1.468 176.269 174.900 -0.165 0.000 1.239 175 G CA 0.961 46.017 45.100 -0.073 0.000 0.798 175 G HN 0.605 nan 8.290 nan 0.000 0.557 176 S N 1.035 116.571 115.700 -0.272 0.000 2.562 176 S HA 0.158 4.626 4.470 -0.003 0.000 0.221 176 S C 2.270 176.345 174.600 -0.875 0.000 0.975 176 S CA 0.594 58.472 58.200 -0.538 0.000 0.918 176 S CB -0.027 62.786 63.200 -0.644 0.000 0.772 176 S HN 0.605 nan 8.310 nan 0.000 0.531 177 G N 3.591 112.080 108.800 -0.519 0.000 2.875 177 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.220 177 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.220 177 G C -0.779 173.909 174.900 -0.353 0.000 1.293 177 G CA 1.371 46.313 45.100 -0.263 0.000 0.789 177 G HN 0.360 nan 8.290 nan 0.000 0.677 178 P HA -0.305 nan 4.420 nan 0.000 0.226 178 P C 2.176 178.921 177.300 -0.925 0.000 1.154 178 P CA 2.908 65.645 63.100 -0.605 0.000 0.918 178 P CB -0.304 31.136 31.700 -0.433 0.000 0.790 179 A N -1.871 120.605 122.820 -0.573 0.000 1.845 179 A HA -0.248 4.070 4.320 -0.003 0.000 0.215 179 A C 2.109 179.590 177.584 -0.171 0.000 1.195 179 A CA 1.835 53.679 52.037 -0.322 0.000 0.616 179 A CB -1.928 16.929 19.000 -0.237 0.000 0.832 179 A HN 0.232 nan 8.150 nan 0.000 0.443 180 Y N -0.084 120.125 120.300 -0.152 0.000 2.062 180 Y HA -0.320 4.228 4.550 -0.003 0.000 0.276 180 Y C 3.038 178.879 175.900 -0.098 0.000 1.189 180 Y CA 0.829 58.868 58.100 -0.101 0.000 1.130 180 Y CB -0.613 37.783 38.460 -0.107 0.000 0.959 180 Y HN 0.394 nan 8.280 nan 0.000 0.499 181 A N 0.735 123.545 122.820 -0.016 0.000 1.859 181 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 181 A C 2.037 179.677 177.584 0.093 0.000 1.209 181 A CA 2.029 54.042 52.037 -0.039 0.000 0.639 181 A CB -1.606 17.280 19.000 -0.189 0.000 0.835 181 A HN 0.560 nan 8.150 nan 0.000 0.450 182 F N -0.026 119.959 119.950 0.058 0.000 2.176 182 F HA -0.253 4.273 4.527 -0.002 0.000 0.301 182 F C 2.648 178.478 175.800 0.050 0.000 1.071 182 F CA 1.191 59.216 58.000 0.042 0.000 1.289 182 F CB -0.527 38.487 39.000 0.024 0.000 1.028 182 F HN 0.200 nan 8.300 nan 0.000 0.494 183 T N -0.567 114.133 114.554 0.243 0.000 3.014 183 T HA 0.038 4.387 4.350 -0.003 0.000 0.263 183 T C 2.076 176.859 174.700 0.139 0.000 1.078 183 T CA 0.713 62.914 62.100 0.167 0.000 1.135 183 T CB -0.208 68.745 68.868 0.142 0.000 0.895 183 T HN 0.314 nan 8.240 nan 0.000 0.480 184 A N 1.904 124.810 122.820 0.142 0.000 1.841 184 A HA -0.043 4.276 4.320 -0.003 0.000 0.216 184 A C 2.173 179.830 177.584 0.121 0.000 1.199 184 A CA 1.384 53.501 52.037 0.133 0.000 0.621 184 A CB -1.039 18.039 19.000 0.129 0.000 0.835 184 A HN 0.464 nan 8.150 nan 0.000 0.445 185 L N -0.510 120.793 121.223 0.133 0.000 1.997 185 L HA -0.296 4.042 4.340 -0.003 0.000 0.216 185 L C 2.451 179.372 176.870 0.086 0.000 1.074 185 L CA 2.098 57.006 54.840 0.114 0.000 0.763 185 L CB -0.892 41.255 42.059 0.147 0.000 0.890 185 L HN 0.514 nan 8.230 nan 0.000 0.434 186 D N -0.282 120.173 120.400 0.091 0.000 2.123 186 D HA -0.202 4.437 4.640 -0.003 0.000 0.196 186 D C 2.092 178.425 176.300 0.054 0.000 0.992 186 D CA 1.446 55.483 54.000 0.061 0.000 0.833 186 D CB 0.098 40.936 40.800 0.063 0.000 0.954 186 D HN 0.329 nan 8.370 nan 0.000 0.455 187 A N -0.064 122.796 122.820 0.066 0.000 1.872 187 A HA -0.034 4.285 4.320 -0.003 0.000 0.214 187 A C 2.373 179.986 177.584 0.048 0.000 1.187 187 A CA 0.740 52.811 52.037 0.058 0.000 0.614 187 A CB -0.768 18.276 19.000 0.074 0.000 0.826 187 A HN 0.340 nan 8.150 nan 0.000 0.442 188 L N -0.782 120.474 121.223 0.055 0.000 2.131 188 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 188 L C 3.039 179.928 176.870 0.031 0.000 1.092 188 L CA 1.144 56.009 54.840 0.042 0.000 0.759 188 L CB -0.517 41.572 42.059 0.050 0.000 0.903 188 L HN 0.499 nan 8.230 nan 0.000 0.435 189 A N -0.437 122.403 122.820 0.033 0.000 1.872 189 A HA -0.190 4.128 4.320 -0.003 0.000 0.214 189 A C 1.895 179.490 177.584 0.018 0.000 1.187 189 A CA 1.505 53.556 52.037 0.024 0.000 0.614 189 A CB -0.425 18.588 19.000 0.023 0.000 0.826 189 A HN 0.298 nan 8.150 nan 0.000 0.442 190 D N 0.008 120.421 120.400 0.022 0.000 2.133 190 D HA -0.125 4.513 4.640 -0.003 0.000 0.195 190 D C 2.038 178.346 176.300 0.014 0.000 0.997 190 D CA 1.604 55.614 54.000 0.017 0.000 0.840 190 D CB -0.688 40.125 40.800 0.022 0.000 0.947 190 D HN 0.425 nan 8.370 nan 0.000 0.452 191 G N 0.352 109.162 108.800 0.015 0.000 2.453 191 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.215 191 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.215 191 G C 1.758 176.662 174.900 0.007 0.000 1.201 191 G CA 1.216 46.322 45.100 0.010 0.000 0.784 191 G HN 0.403 nan 8.290 nan 0.000 0.545 192 G N 0.320 109.125 108.800 0.008 0.000 2.505 192 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.220 192 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.220 192 G C 1.799 176.702 174.900 0.004 0.000 1.145 192 G CA 1.498 46.602 45.100 0.006 0.000 0.761 192 G HN 0.362 nan 8.290 nan 0.000 0.571 193 V N 0.728 120.646 119.914 0.006 0.000 2.270 193 V HA -0.134 3.984 4.120 -0.003 0.000 0.245 193 V C 2.663 178.758 176.094 0.002 0.000 1.043 193 V CA 2.121 64.423 62.300 0.004 0.000 1.014 193 V CB -0.440 31.386 31.823 0.004 0.000 0.645 193 V HN 0.374 nan 8.190 nan 0.000 0.447 194 K N -0.637 119.765 120.400 0.003 0.000 2.218 194 K HA -0.182 4.136 4.320 -0.003 0.000 0.205 194 K C 1.467 178.066 176.600 -0.000 0.000 1.046 194 K CA 1.453 57.741 56.287 0.002 0.000 0.933 194 K CB -0.091 32.411 32.500 0.003 0.000 0.728 194 K HN 0.277 nan 8.250 nan 0.000 0.454 195 M N -0.143 119.457 119.600 -0.001 0.000 2.723 195 M HA 0.133 4.612 4.480 -0.003 0.000 0.270 195 M C 0.607 176.905 176.300 -0.003 0.000 1.282 195 M CA 0.252 55.550 55.300 -0.003 0.000 0.995 195 M CB 0.528 33.126 32.600 -0.004 0.000 1.430 195 M HN 0.386 nan 8.290 nan 0.000 0.477 196 G N -0.552 108.247 108.800 -0.002 0.000 2.317 196 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.227 196 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.227 196 G C 0.188 175.088 174.900 -0.001 0.000 1.042 196 G CA -0.073 45.026 45.100 -0.002 0.000 0.623 196 G HN 0.421 nan 8.290 nan 0.000 0.509 197 L N 3.377 124.599 121.223 -0.000 0.000 2.476 197 L HA 0.433 4.772 4.340 -0.003 0.000 0.264 197 L C -1.096 175.774 176.870 0.001 0.000 1.224 197 L CA -1.281 53.559 54.840 0.000 0.000 0.821 197 L CB 0.211 42.271 42.059 0.002 0.000 1.101 197 L HN 0.141 nan 8.230 nan 0.000 0.488 198 P HA 0.231 nan 4.420 nan 0.000 0.284 198 P C -0.275 177.025 177.300 0.001 0.000 1.258 198 P CA -0.688 62.412 63.100 -0.000 0.000 0.824 198 P CB 1.511 33.210 31.700 -0.001 0.000 1.038 199 R N 2.353 122.853 120.500 -0.000 0.000 2.147 199 R HA -0.169 4.169 4.340 -0.003 0.000 0.225 199 R C 2.487 178.787 176.300 0.000 0.000 1.120 199 R CA 2.157 58.257 56.100 -0.000 0.000 0.891 199 R CB -0.981 29.317 30.300 -0.003 0.000 0.822 199 R HN 0.447 nan 8.270 nan 0.000 0.433 200 R N 0.055 120.554 120.500 -0.002 0.000 2.153 200 R HA -0.212 4.126 4.340 -0.003 0.000 0.252 200 R C 2.262 178.563 176.300 0.001 0.000 1.158 200 R CA 1.716 57.815 56.100 -0.003 0.000 0.975 200 R CB -0.920 29.377 30.300 -0.005 0.000 0.871 200 R HN 0.227 nan 8.270 nan 0.000 0.450 201 L N 0.934 122.158 121.223 0.002 0.000 2.017 201 L HA -0.091 4.247 4.340 -0.003 0.000 0.208 201 L C 2.375 179.249 176.870 0.007 0.000 1.073 201 L CA 2.022 56.864 54.840 0.004 0.000 0.745 201 L CB -0.848 41.213 42.059 0.003 0.000 0.894 201 L HN 0.159 nan 8.230 nan 0.000 0.432 202 A N -0.708 122.116 122.820 0.007 0.000 1.849 202 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 202 A C 2.265 179.858 177.584 0.015 0.000 1.202 202 A CA 2.585 54.628 52.037 0.010 0.000 0.629 202 A CB -1.408 17.598 19.000 0.010 0.000 0.834 202 A HN 0.316 nan 8.150 nan 0.000 0.447 203 V N 0.526 120.448 119.914 0.014 0.000 2.218 203 V HA -0.406 3.712 4.120 -0.003 0.000 0.251 203 V C 2.717 178.824 176.094 0.021 0.000 1.057 203 V CA 2.695 65.005 62.300 0.017 0.000 1.022 203 V CB -0.931 30.896 31.823 0.006 0.000 0.645 203 V HN 0.603 nan 8.190 nan 0.000 0.451 204 R N -0.660 119.849 120.500 0.015 0.000 2.139 204 R HA -0.159 4.179 4.340 -0.003 0.000 0.243 204 R C 2.247 178.559 176.300 0.021 0.000 1.145 204 R CA 1.539 57.650 56.100 0.018 0.000 0.976 204 R CB -0.593 29.714 30.300 0.012 0.000 0.866 204 R HN 0.460 nan 8.270 nan 0.000 0.449 205 L N -0.123 121.111 121.223 0.019 0.000 1.994 205 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 205 L C 2.662 179.548 176.870 0.025 0.000 1.071 205 L CA 1.595 56.446 54.840 0.019 0.000 0.745 205 L CB -1.002 41.065 42.059 0.014 0.000 0.892 205 L HN 0.339 nan 8.230 nan 0.000 0.431 206 G N -0.558 108.260 108.800 0.030 0.000 2.480 206 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.216 206 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.216 206 G C 1.721 176.650 174.900 0.048 0.000 1.200 206 G CA 1.066 46.190 45.100 0.040 0.000 0.782 206 G HN 0.491 nan 8.290 nan 0.000 0.554 207 A N 0.467 123.320 122.820 0.054 0.000 1.863 207 A HA -0.322 3.997 4.320 -0.003 0.000 0.218 207 A C 2.341 179.955 177.584 0.050 0.000 1.233 207 A CA 2.927 55.002 52.037 0.063 0.000 0.655 207 A CB -0.975 18.060 19.000 0.060 0.000 0.839 207 A HN 0.442 nan 8.150 nan 0.000 0.454 208 Q N -0.452 119.371 119.800 0.038 0.000 2.217 208 Q HA -0.148 4.190 4.340 -0.003 0.000 0.209 208 Q C 1.950 177.968 176.000 0.030 0.000 0.988 208 Q CA 2.310 58.131 55.803 0.031 0.000 0.878 208 Q CB -0.627 28.125 28.738 0.023 0.000 0.909 208 Q HN 0.663 nan 8.270 nan 0.000 0.424 209 A N -0.030 122.810 122.820 0.032 0.000 1.825 209 A HA -0.139 4.180 4.320 -0.003 0.000 0.214 209 A C 2.038 179.644 177.584 0.036 0.000 1.206 209 A CA 1.603 53.658 52.037 0.031 0.000 0.609 209 A CB -1.026 17.992 19.000 0.030 0.000 0.851 209 A HN 0.430 nan 8.150 nan 0.000 0.445 210 L N -0.285 120.965 121.223 0.045 0.000 2.042 210 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 210 L C 2.595 179.491 176.870 0.043 0.000 1.076 210 L CA 1.034 55.903 54.840 0.048 0.000 0.749 210 L CB -0.913 41.181 42.059 0.058 0.000 0.893 210 L HN 0.434 nan 8.230 nan 0.000 0.432 211 L N 0.971 122.221 121.223 0.045 0.000 1.990 211 L HA -0.172 4.167 4.340 -0.003 0.000 0.213 211 L C 2.342 179.234 176.870 0.036 0.000 1.072 211 L CA 2.636 57.501 54.840 0.042 0.000 0.755 211 L CB -1.544 40.541 42.059 0.043 0.000 0.889 211 L HN 0.313 nan 8.230 nan 0.000 0.432 212 G N -1.247 107.572 108.800 0.032 0.000 2.394 212 G HA2 -0.132 3.827 3.960 -0.003 0.000 0.215 212 G HA3 -0.132 3.827 3.960 -0.003 0.000 0.215 212 G C 1.699 176.617 174.900 0.029 0.000 1.165 212 G CA 0.894 46.010 45.100 0.026 0.000 0.784 212 G HN 0.635 nan 8.290 nan 0.000 0.535 213 A N 1.330 124.168 122.820 0.031 0.000 1.883 213 A HA 0.180 4.498 4.320 -0.003 0.000 0.217 213 A C 2.808 180.413 177.584 0.034 0.000 1.186 213 A CA 2.470 54.526 52.037 0.032 0.000 0.624 213 A CB -0.873 18.148 19.000 0.035 0.000 0.822 213 A HN 0.753 nan 8.150 nan 0.000 0.444 214 A N -0.310 122.530 122.820 0.033 0.000 1.845 214 A HA -0.180 4.138 4.320 -0.003 0.000 0.215 214 A C 2.137 179.743 177.584 0.037 0.000 1.195 214 A CA 2.046 54.098 52.037 0.025 0.000 0.616 214 A CB -0.612 18.399 19.000 0.018 0.000 0.832 214 A HN 0.528 nan 8.150 nan 0.000 0.443 215 K N -1.121 119.312 120.400 0.054 0.000 2.173 215 K HA -0.189 4.129 4.320 -0.003 0.000 0.207 215 K C 2.060 178.751 176.600 0.153 0.000 1.046 215 K CA 1.838 58.188 56.287 0.106 0.000 0.929 215 K CB -0.235 32.317 32.500 0.088 0.000 0.720 215 K HN 0.544 nan 8.250 nan 0.000 0.453 216 M N 0.154 119.804 119.600 0.083 0.000 2.132 216 M HA -0.159 4.319 4.480 -0.003 0.000 0.263 216 M C 1.935 178.288 176.300 0.089 0.000 1.065 216 M CA 0.994 56.339 55.300 0.075 0.000 1.122 216 M CB -0.033 32.591 32.600 0.039 0.000 1.365 216 M HN 0.214 nan 8.290 nan 0.000 0.411 217 L N 0.724 121.980 121.223 0.054 0.000 2.005 217 L HA -0.087 4.251 4.340 -0.003 0.000 0.207 217 L C 1.748 178.621 176.870 0.005 0.000 1.072 217 L CA 1.790 56.645 54.840 0.025 0.000 0.744 217 L CB -1.036 41.023 42.059 0.001 0.000 0.895 217 L HN 0.283 nan 8.230 nan 0.000 0.433 218 L N -0.362 120.852 121.223 -0.015 0.000 2.814 218 L HA -0.179 4.159 4.340 -0.003 0.000 0.248 218 L C 1.220 177.967 176.870 -0.204 0.000 1.169 218 L CA 0.497 55.269 54.840 -0.113 0.000 0.872 218 L CB -0.629 41.360 42.059 -0.117 0.000 1.029 218 L HN 0.440 nan 8.230 nan 0.000 0.452 219 H N -2.649 116.403 119.070 -0.030 0.000 3.540 219 H HA 0.180 4.734 4.556 -0.003 0.000 0.259 219 H C 1.419 176.741 175.328 -0.011 0.000 1.197 219 H CA 0.899 56.936 56.048 -0.018 0.000 1.136 219 H CB 0.992 30.748 29.762 -0.010 0.000 1.605 219 H HN 0.340 nan 8.280 nan 0.000 0.657 220 S N -1.179 114.568 115.700 0.078 0.000 2.684 220 S HA 0.162 4.631 4.470 -0.003 0.000 0.268 220 S C 0.758 175.376 174.600 0.030 0.000 1.075 220 S CA 0.266 58.501 58.200 0.059 0.000 1.184 220 S CB 1.693 64.928 63.200 0.060 0.000 1.129 220 S HN 0.306 nan 8.310 nan 0.000 0.630 221 E N 0.338 120.542 120.200 0.007 0.000 3.948 221 E HA -0.396 3.952 4.350 -0.003 0.000 0.200 221 E C 0.385 176.998 176.600 0.021 0.000 1.198 221 E CA 1.353 57.749 56.400 -0.007 0.000 2.232 221 E CB -1.689 28.012 29.700 0.001 0.000 1.824 221 E HN 0.293 nan 8.360 nan 0.000 0.346 222 Q N -0.557 119.271 119.800 0.046 0.000 1.843 222 Q HA -0.311 4.027 4.340 -0.003 0.000 0.164 222 Q C 0.293 176.388 176.000 0.158 0.000 2.713 222 Q CA 2.679 58.527 55.803 0.076 0.000 0.736 222 Q CB -1.287 27.489 28.738 0.062 0.000 0.748 222 Q HN 0.839 nan 8.270 nan 0.000 0.529 223 H N -1.976 117.094 119.070 -0.000 0.000 4.985 223 H HA -0.073 4.481 4.556 -0.003 0.000 0.501 223 H C -2.133 173.196 175.328 0.002 0.000 1.125 223 H CA 0.526 56.573 56.048 -0.002 0.000 1.051 223 H CB -0.837 28.925 29.762 -0.001 0.000 2.316 223 H HN 0.018 nan 8.280 nan 0.000 0.436 224 P HA -0.205 nan 4.420 nan 0.000 0.222 224 P C 1.455 178.889 177.300 0.224 0.000 1.159 224 P CA 3.127 66.332 63.100 0.174 0.000 0.920 224 P CB -0.260 31.492 31.700 0.087 0.000 0.793 225 G N -0.803 108.206 108.800 0.349 0.000 2.421 225 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.216 225 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.216 225 G C 1.685 176.596 174.900 0.018 0.000 1.171 225 G CA 1.121 46.269 45.100 0.080 0.000 0.775 225 G HN 0.276 nan 8.290 nan 0.000 0.543 226 Q N 0.556 120.359 119.800 0.005 0.000 2.096 226 Q HA -0.123 4.216 4.340 -0.003 0.000 0.208 226 Q C 2.474 178.489 176.000 0.024 0.000 0.993 226 Q CA 1.564 57.367 55.803 0.000 0.000 0.862 226 Q CB -0.651 28.102 28.738 0.025 0.000 0.915 226 Q HN 0.509 nan 8.270 nan 0.000 0.416 227 L N 0.335 121.588 121.223 0.050 0.000 2.042 227 L HA -0.206 4.132 4.340 -0.003 0.000 0.210 227 L C 2.583 179.472 176.870 0.032 0.000 1.076 227 L CA 1.966 56.831 54.840 0.041 0.000 0.749 227 L CB -0.786 41.304 42.059 0.051 0.000 0.893 227 L HN 0.372 nan 8.230 nan 0.000 0.432 228 K N -0.093 120.329 120.400 0.037 0.000 2.280 228 K HA -0.183 4.136 4.320 -0.003 0.000 0.202 228 K C 1.279 177.886 176.600 0.013 0.000 1.047 228 K CA 1.520 57.823 56.287 0.027 0.000 0.942 228 K CB 0.053 32.574 32.500 0.036 0.000 0.739 228 K HN 0.258 nan 8.250 nan 0.000 0.457 229 D N 1.126 121.530 120.400 0.007 0.000 2.106 229 D HA -0.092 4.547 4.640 -0.003 0.000 0.203 229 D C 1.399 177.700 176.300 0.002 0.000 0.977 229 D CA 0.965 54.964 54.000 -0.002 0.000 0.844 229 D CB -0.590 40.203 40.800 -0.011 0.000 1.002 229 D HN 0.209 nan 8.370 nan 0.000 0.461 230 N N 0.067 118.771 118.700 0.005 0.000 2.493 230 N HA -0.106 4.632 4.740 -0.003 0.000 0.191 230 N C 1.252 176.766 175.510 0.007 0.000 1.041 230 N CA 0.337 53.391 53.050 0.006 0.000 0.904 230 N CB 0.056 38.549 38.487 0.010 0.000 0.948 230 N HN 0.095 nan 8.380 nan 0.000 0.446 231 V N -1.877 118.042 119.914 0.009 0.000 3.578 231 V HA 0.186 4.305 4.120 -0.003 0.000 0.290 231 V C 0.771 176.869 176.094 0.007 0.000 1.376 231 V CA 0.011 62.316 62.300 0.009 0.000 1.083 231 V CB 0.336 32.166 31.823 0.012 0.000 0.911 231 V HN 0.067 nan 8.190 nan 0.000 0.433 232 S N -0.605 115.098 115.700 0.006 0.000 2.681 232 S HA 0.686 5.155 4.470 -0.003 0.000 0.299 232 S C -0.209 174.394 174.600 0.004 0.000 1.113 232 S CA -0.244 57.959 58.200 0.005 0.000 1.013 232 S CB 1.816 65.017 63.200 0.001 0.000 1.076 232 S HN 0.280 nan 8.310 nan 0.000 0.534 233 S N 2.106 117.810 115.700 0.007 0.000 2.557 233 S HA 0.462 4.930 4.470 -0.003 0.000 0.291 233 S C -1.990 172.614 174.600 0.006 0.000 1.116 233 S CA -1.202 57.002 58.200 0.006 0.000 0.992 233 S CB 1.577 64.782 63.200 0.010 0.000 1.028 233 S HN 0.537 nan 8.310 nan 0.000 0.484 234 P HA -0.199 nan 4.420 nan 0.000 0.222 234 P C 1.382 178.683 177.300 0.003 0.000 1.154 234 P CA 1.652 64.749 63.100 -0.005 0.000 0.874 234 P CB 0.039 31.736 31.700 -0.005 0.000 0.787 235 G N -1.754 107.056 108.800 0.016 0.000 2.505 235 G HA2 0.271 4.230 3.960 -0.003 0.000 0.214 235 G HA3 0.271 4.230 3.960 -0.003 0.000 0.214 235 G C 0.774 175.722 174.900 0.080 0.000 1.237 235 G CA 1.053 46.174 45.100 0.035 0.000 0.802 235 G HN 0.654 nan 8.290 nan 0.000 0.549 236 G N -3.062 105.793 108.800 0.092 0.000 2.441 236 G HA2 0.502 4.461 3.960 -0.003 0.000 0.222 236 G HA3 0.502 4.461 3.960 -0.003 0.000 0.222 236 G C 0.486 175.463 174.900 0.128 0.000 1.254 236 G CA 1.344 46.562 45.100 0.197 0.000 0.959 236 G HN 1.675 nan 8.290 nan 0.000 0.474 237 A N -2.676 120.231 122.820 0.146 0.000 1.258 237 A HA -0.249 4.069 4.320 -0.003 0.000 0.283 237 A C 2.212 179.844 177.584 0.080 0.000 1.761 237 A CA 2.779 54.851 52.037 0.058 0.000 1.094 237 A CB -2.150 16.864 19.000 0.024 0.000 1.471 237 A HN 2.090 nan 8.150 nan 0.000 0.723 238 T N 0.110 114.698 114.554 0.056 0.000 2.668 238 T HA 0.036 4.384 4.350 -0.003 0.000 0.262 238 T C 1.889 176.612 174.700 0.039 0.000 1.045 238 T CA 1.645 63.765 62.100 0.034 0.000 1.152 238 T CB -0.351 68.528 68.868 0.018 0.000 0.864 238 T HN 0.666 nan 8.240 nan 0.000 0.419 239 I N 0.328 120.919 120.570 0.035 0.000 2.335 239 I HA -0.255 3.913 4.170 -0.003 0.000 0.251 239 I C 2.529 178.634 176.117 -0.020 0.000 1.129 239 I CA 1.465 62.762 61.300 -0.005 0.000 1.402 239 I CB -0.117 37.858 38.000 -0.040 0.000 1.069 239 I HN 0.368 nan 8.210 nan 0.000 0.424 240 H N 0.369 119.443 119.070 0.006 0.000 2.333 240 H HA -0.073 4.481 4.556 -0.003 0.000 0.302 240 H C 2.267 177.619 175.328 0.040 0.000 1.075 240 H CA 1.570 57.633 56.048 0.025 0.000 1.348 240 H CB -0.068 29.698 29.762 0.006 0.000 1.393 240 H HN 0.457 nan 8.280 nan 0.000 0.509 241 A N 1.433 124.333 122.820 0.133 0.000 1.851 241 A HA -0.158 4.161 4.320 -0.003 0.000 0.216 241 A C 2.755 180.333 177.584 -0.011 0.000 1.195 241 A CA 1.338 53.400 52.037 0.042 0.000 0.622 241 A CB -1.061 17.944 19.000 0.008 0.000 0.831 241 A HN 0.288 nan 8.150 nan 0.000 0.444 242 L N -1.554 119.658 121.223 -0.018 0.000 1.978 242 L HA -0.306 4.033 4.340 -0.003 0.000 0.218 242 L C 2.677 179.536 176.870 -0.019 0.000 1.075 242 L CA 2.200 57.010 54.840 -0.049 0.000 0.767 242 L CB -0.972 41.075 42.059 -0.020 0.000 0.890 242 L HN 0.678 nan 8.230 nan 0.000 0.434 243 H N -0.790 118.235 119.070 -0.075 0.000 2.472 243 H HA -0.205 4.350 4.556 -0.003 0.000 0.296 243 H C 2.002 177.299 175.328 -0.051 0.000 1.120 243 H CA 1.883 57.889 56.048 -0.070 0.000 1.250 243 H CB -0.080 29.617 29.762 -0.107 0.000 1.366 243 H HN 0.114 nan 8.280 nan 0.000 0.524 244 V N -0.439 119.438 119.914 -0.061 0.000 2.788 244 V HA -0.073 4.046 4.120 -0.003 0.000 0.251 244 V C 2.219 178.229 176.094 -0.140 0.000 1.068 244 V CA 1.116 63.348 62.300 -0.114 0.000 1.090 244 V CB -0.299 31.502 31.823 -0.037 0.000 0.710 244 V HN 0.437 nan 8.190 nan 0.000 0.467 245 L N -0.345 120.775 121.223 -0.171 0.000 1.973 245 L HA -0.114 4.225 4.340 -0.003 0.000 0.208 245 L C 2.727 179.552 176.870 -0.075 0.000 1.073 245 L CA 1.825 56.528 54.840 -0.228 0.000 0.746 245 L CB -0.865 40.895 42.059 -0.499 0.000 0.891 245 L HN 0.262 nan 8.230 nan 0.000 0.433 246 E N 0.140 120.295 120.200 -0.075 0.000 2.169 246 E HA -0.238 4.110 4.350 -0.003 0.000 0.202 246 E C 2.197 178.747 176.600 -0.083 0.000 1.016 246 E CA 1.797 58.172 56.400 -0.042 0.000 0.817 246 E CB -0.467 29.200 29.700 -0.055 0.000 0.736 246 E HN 0.447 nan 8.360 nan 0.000 0.462 247 S N -0.136 115.461 115.700 -0.171 0.000 2.481 247 S HA 0.005 4.473 4.470 -0.003 0.000 0.231 247 S C 1.810 176.370 174.600 -0.067 0.000 0.996 247 S CA 0.788 58.893 58.200 -0.158 0.000 0.942 247 S CB 0.097 63.154 63.200 -0.239 0.000 0.768 247 S HN 0.438 nan 8.310 nan 0.000 0.520 248 G N 0.215 108.998 108.800 -0.030 0.000 3.042 248 G HA2 0.415 4.374 3.960 -0.003 0.000 0.212 248 G HA3 0.415 4.374 3.960 -0.003 0.000 0.212 248 G C 0.931 175.857 174.900 0.045 0.000 1.166 248 G CA 0.104 45.213 45.100 0.014 0.000 0.767 248 G HN 0.696 nan 8.290 nan 0.000 0.546 249 G N -0.229 108.597 108.800 0.044 0.000 2.160 249 G HA2 -0.369 3.590 3.960 -0.003 0.000 0.251 249 G HA3 -0.369 3.590 3.960 -0.003 0.000 0.251 249 G C 0.780 175.733 174.900 0.089 0.000 1.008 249 G CA 0.495 45.621 45.100 0.045 0.000 0.724 249 G HN 0.419 nan 8.290 nan 0.000 0.514 250 F N 2.097 122.021 119.950 -0.043 0.000 2.052 250 F HA -0.361 4.164 4.527 -0.003 0.000 0.297 250 F C 2.982 178.754 175.800 -0.047 0.000 1.166 250 F CA 3.294 61.268 58.000 -0.042 0.000 1.218 250 F CB -0.380 38.599 39.000 -0.036 0.000 0.943 250 F HN 0.400 nan 8.300 nan 0.000 0.521 251 R N 0.447 120.995 120.500 0.080 0.000 2.133 251 R HA -0.224 4.114 4.340 -0.003 0.000 0.247 251 R C 2.349 178.561 176.300 -0.148 0.000 1.151 251 R CA 1.778 57.819 56.100 -0.099 0.000 0.971 251 R CB -1.632 28.691 30.300 0.038 0.000 0.866 251 R HN 0.487 nan 8.270 nan 0.000 0.447 252 S N 1.332 116.982 115.700 -0.083 0.000 2.351 252 S HA -0.117 4.351 4.470 -0.003 0.000 0.220 252 S C 2.181 176.703 174.600 -0.131 0.000 1.035 252 S CA 1.339 59.489 58.200 -0.082 0.000 1.031 252 S CB -0.305 62.869 63.200 -0.044 0.000 0.928 252 S HN 0.411 nan 8.310 nan 0.000 0.433 253 L N 1.038 122.170 121.223 -0.151 0.000 2.034 253 L HA -0.213 4.125 4.340 -0.003 0.000 0.217 253 L C 2.645 179.358 176.870 -0.263 0.000 1.077 253 L CA 1.805 56.535 54.840 -0.183 0.000 0.769 253 L CB -0.953 40.990 42.059 -0.194 0.000 0.890 253 L HN 0.419 nan 8.230 nan 0.000 0.435 254 L N -0.426 120.579 121.223 -0.364 0.000 1.989 254 L HA -0.278 4.061 4.340 -0.003 0.000 0.211 254 L C 2.563 179.247 176.870 -0.311 0.000 1.071 254 L CA 1.590 56.179 54.840 -0.419 0.000 0.749 254 L CB -0.460 41.333 42.059 -0.444 0.000 0.890 254 L HN 0.238 nan 8.230 nan 0.000 0.431 255 I N -0.167 120.277 120.570 -0.211 0.000 2.069 255 I HA -0.364 3.804 4.170 -0.003 0.000 0.237 255 I C 2.245 178.288 176.117 -0.124 0.000 1.053 255 I CA 1.549 62.767 61.300 -0.137 0.000 1.311 255 I CB -0.706 37.238 38.000 -0.093 0.000 1.030 255 I HN 0.324 nan 8.210 nan 0.000 0.398 256 N N 1.033 119.663 118.700 -0.116 0.000 2.122 256 N HA -0.278 4.461 4.740 -0.003 0.000 0.199 256 N C 1.751 177.210 175.510 -0.086 0.000 1.007 256 N CA 2.181 55.178 53.050 -0.088 0.000 0.892 256 N CB -0.591 37.844 38.487 -0.087 0.000 1.050 256 N HN 0.510 nan 8.380 nan 0.000 0.468 257 A N 0.154 122.881 122.820 -0.155 0.000 1.873 257 A HA -0.059 4.259 4.320 -0.003 0.000 0.215 257 A C 2.531 180.111 177.584 -0.007 0.000 1.186 257 A CA 1.438 53.395 52.037 -0.133 0.000 0.616 257 A CB -0.912 17.837 19.000 -0.418 0.000 0.823 257 A HN 0.123 nan 8.150 nan 0.000 0.442 258 V N 0.077 119.949 119.914 -0.071 0.000 2.324 258 V HA -0.314 3.804 4.120 -0.003 0.000 0.250 258 V C 2.497 178.620 176.094 0.048 0.000 1.060 258 V CA 2.518 64.850 62.300 0.054 0.000 1.042 258 V CB -0.643 31.173 31.823 -0.011 0.000 0.650 258 V HN 0.703 nan 8.190 nan 0.000 0.450 259 E N -0.304 119.900 120.200 0.006 0.000 2.000 259 E HA -0.249 4.099 4.350 -0.003 0.000 0.199 259 E C 2.337 178.953 176.600 0.025 0.000 1.011 259 E CA 1.386 57.791 56.400 0.008 0.000 0.836 259 E CB -0.372 29.323 29.700 -0.008 0.000 0.778 259 E HN 0.531 nan 8.360 nan 0.000 0.462 260 A N 0.658 123.493 122.820 0.025 0.000 1.954 260 A HA -0.320 3.999 4.320 -0.003 0.000 0.222 260 A C 2.279 179.894 177.584 0.052 0.000 1.199 260 A CA 2.478 54.537 52.037 0.036 0.000 0.657 260 A CB -1.075 17.947 19.000 0.038 0.000 0.823 260 A HN 0.360 nan 8.150 nan 0.000 0.463 261 S N -1.612 114.137 115.700 0.081 0.000 2.343 261 S HA -0.217 4.251 4.470 -0.003 0.000 0.219 261 S C 2.088 176.714 174.600 0.044 0.000 1.033 261 S CA 1.616 59.861 58.200 0.075 0.000 1.014 261 S CB -1.060 62.211 63.200 0.119 0.000 0.915 261 S HN 0.803 nan 8.310 nan 0.000 0.435 262 C N 1.452 120.778 119.300 0.043 0.000 2.440 262 C HA -0.047 4.412 4.460 -0.003 0.000 0.282 262 C C 2.480 177.482 174.990 0.021 0.000 1.223 262 C CA 1.170 60.204 59.018 0.027 0.000 1.744 262 C CB -1.694 26.060 27.740 0.024 0.000 2.061 262 C HN 0.725 nan 8.230 nan 0.000 0.456 263 I N 0.608 121.190 120.570 0.021 0.000 2.093 263 I HA -0.294 3.875 4.170 -0.003 0.000 0.239 263 I C 2.777 178.907 176.117 0.021 0.000 1.026 263 I CA 2.491 63.802 61.300 0.018 0.000 1.295 263 I CB -0.836 37.174 38.000 0.017 0.000 1.007 263 I HN 0.408 nan 8.210 nan 0.000 0.401 264 R N 1.010 121.526 120.500 0.026 0.000 2.103 264 R HA -0.168 4.171 4.340 -0.003 0.000 0.242 264 R C 2.180 178.495 176.300 0.025 0.000 1.142 264 R CA 2.371 58.488 56.100 0.029 0.000 0.960 264 R CB -1.081 29.239 30.300 0.033 0.000 0.858 264 R HN 0.302 nan 8.270 nan 0.000 0.439 265 T N -0.020 114.545 114.554 0.018 0.000 2.833 265 T HA -0.080 4.268 4.350 -0.003 0.000 0.269 265 T C 1.760 176.462 174.700 0.003 0.000 1.054 265 T CA 1.588 63.693 62.100 0.007 0.000 1.135 265 T CB -0.164 68.707 68.868 0.004 0.000 0.869 265 T HN 0.288 nan 8.240 nan 0.000 0.466 266 R N 0.744 121.250 120.500 0.010 0.000 2.075 266 R HA 0.047 4.386 4.340 -0.003 0.000 0.226 266 R C 2.500 178.809 176.300 0.015 0.000 1.114 266 R CA 1.049 57.154 56.100 0.009 0.000 0.972 266 R CB -0.052 30.255 30.300 0.011 0.000 0.869 266 R HN 0.475 nan 8.270 nan 0.000 0.437 267 E N 0.448 120.662 120.200 0.023 0.000 2.267 267 E HA -0.187 4.161 4.350 -0.003 0.000 0.197 267 E C 1.718 178.346 176.600 0.047 0.000 0.998 267 E CA 0.858 57.278 56.400 0.033 0.000 0.830 267 E CB -0.019 29.703 29.700 0.038 0.000 0.751 267 E HN 0.351 nan 8.360 nan 0.000 0.491 268 L N 0.719 121.965 121.223 0.038 0.000 2.240 268 L HA -0.144 4.195 4.340 -0.003 0.000 0.211 268 L C 2.658 179.519 176.870 -0.016 0.000 1.106 268 L CA 0.879 55.744 54.840 0.041 0.000 0.793 268 L CB -0.272 41.788 42.059 0.002 0.000 0.927 268 L HN 0.174 nan 8.230 nan 0.000 0.446 269 Q N -1.045 118.744 119.800 -0.018 0.000 2.331 269 Q HA -0.033 4.306 4.340 -0.003 0.000 0.203 269 Q C 1.981 177.989 176.000 0.014 0.000 0.944 269 Q CA 1.080 56.870 55.803 -0.022 0.000 0.892 269 Q CB -0.095 28.632 28.738 -0.018 0.000 0.983 269 Q HN 0.197 nan 8.270 nan 0.000 0.482 270 S N 1.309 117.025 115.700 0.027 0.000 2.359 270 S HA -0.112 4.357 4.470 -0.003 0.000 0.224 270 S C 1.932 176.563 174.600 0.052 0.000 1.035 270 S CA 1.823 60.044 58.200 0.035 0.000 1.018 270 S CB -0.207 63.013 63.200 0.034 0.000 0.876 270 S HN 0.427 nan 8.310 nan 0.000 0.448 271 M N 0.973 120.620 119.600 0.079 0.000 2.200 271 M HA 0.049 4.527 4.480 -0.003 0.000 0.265 271 M C 2.400 178.775 176.300 0.126 0.000 1.066 271 M CA 1.119 56.485 55.300 0.110 0.000 1.127 271 M CB -0.613 32.084 32.600 0.161 0.000 1.379 271 M HN 0.345 nan 8.290 nan 0.000 0.420 272 A N -0.054 122.834 122.820 0.113 0.000 2.172 272 A HA -0.094 4.224 4.320 -0.003 0.000 0.216 272 A C 0.636 178.264 177.584 0.073 0.000 1.154 272 A CA 1.036 53.133 52.037 0.099 0.000 0.701 272 A CB -0.413 18.589 19.000 0.004 0.000 0.789 272 A HN 0.357 nan 8.150 nan 0.000 0.465 273 D N -0.044 120.390 120.400 0.056 0.000 3.139 273 D HA 0.258 4.896 4.640 -0.003 0.000 0.268 273 D C 0.845 177.170 176.300 0.042 0.000 1.322 273 D CA 0.352 54.378 54.000 0.043 0.000 0.940 273 D CB 0.132 40.950 40.800 0.030 0.000 1.050 273 D HN 0.824 nan 8.370 nan 0.000 0.503 274 Q N -0.821 119.008 119.800 0.048 0.000 5.378 274 Q HA -0.065 4.273 4.340 -0.003 0.000 0.304 274 Q C -0.221 175.805 176.000 0.043 0.000 0.719 274 Q CA -0.596 55.231 55.803 0.040 0.000 0.716 274 Q CB 0.450 29.210 28.738 0.037 0.000 0.636 274 Q HN 0.131 nan 8.270 nan 0.000 0.607 275 E N 0.000 120.230 120.200 0.050 0.000 2.725 275 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 275 E CA 0.000 56.430 56.400 0.050 0.000 0.976 275 E CB 0.000 29.726 29.700 0.043 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440