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 2yy5_1_D DATA FIRST_RESID 1 DATA SEQUENCE MMKRALTGIQ ASGKQHLGNY LGVMQSLIEL QEQCQLFVFV ADLHSITVDF DATA SEQUENCE QPQALKQNNF DLVRTLLAVG LDPQKACLFL QSDLLEHSMM GYLMMVQSNL DATA SEQUENCE GELQRMTQFK AKKAEQTRNP NGTLNIPTGL LTYPALMAGD ILLYQPDIVP DATA SEQUENCE VGNDQKQHLE LTRDLAQRIQ KKFKLKLRLP QFVQNKDTNR IMDLFDPTKK DATA SEQUENCE MSKSSKNQNG VIYLDDPKEV VVKKIRQATT DSFNKIRFAS KTQPGVTNML DATA SEQUENCE TILKALLKEP VNQSLTNQLG NDLEAYFSTK SYLDLKNALT EATVNLLVNI DATA SEQUENCE QRKREQISRE QVFNCLQAGK NQAQATARTT LALFYDGFGL GSQNIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 M N 2.734 122.352 119.600 0.030 0.000 2.322 2 M HA 0.442 4.922 4.480 0.000 0.000 0.285 2 M C -1.389 174.932 176.300 0.036 0.000 1.119 2 M CA -0.646 54.667 55.300 0.023 0.000 0.953 2 M CB 2.425 35.032 32.600 0.012 0.000 1.701 2 M HN 0.664 nan 8.290 nan 0.000 0.479 3 K N 3.440 123.860 120.400 0.032 0.000 2.550 3 K HA -0.016 4.304 4.320 0.000 0.000 0.280 3 K C -0.283 176.353 176.600 0.060 0.000 0.987 3 K CA 0.620 56.933 56.287 0.044 0.000 1.048 3 K CB 0.397 32.915 32.500 0.031 0.000 0.879 3 K HN 0.592 nan 8.250 nan 0.000 0.491 4 R N 1.526 122.083 120.500 0.096 0.000 2.346 4 R HA 0.400 4.740 4.340 0.000 0.000 0.311 4 R C -1.261 175.129 176.300 0.150 0.000 0.983 4 R CA -0.372 55.819 56.100 0.152 0.000 0.880 4 R CB 1.229 31.668 30.300 0.231 0.000 1.100 4 R HN 0.661 nan 8.270 nan 0.000 0.453 5 A N 5.391 128.304 122.820 0.155 0.000 2.355 5 A HA 0.541 4.861 4.320 0.000 0.000 0.317 5 A C -1.596 176.104 177.584 0.194 0.000 1.094 5 A CA -0.806 51.304 52.037 0.121 0.000 0.764 5 A CB 1.610 20.634 19.000 0.040 0.000 1.230 5 A HN 0.595 nan 8.150 nan 0.000 0.448 6 L N 1.947 123.264 121.223 0.156 0.000 2.410 6 L HA 0.867 5.207 4.340 0.000 0.000 0.270 6 L C -0.976 175.933 176.870 0.065 0.000 0.983 6 L CA 0.148 55.091 54.840 0.173 0.000 0.822 6 L CB 1.694 43.872 42.059 0.198 0.000 1.285 6 L HN 0.853 nan 8.230 nan 0.000 0.409 7 T N 2.792 117.326 114.554 -0.033 0.000 2.932 7 T HA 0.771 5.121 4.350 0.000 0.000 0.318 7 T C -0.755 173.575 174.700 -0.617 0.000 1.265 7 T CA -0.108 61.865 62.100 -0.211 0.000 1.036 7 T CB 1.679 70.438 68.868 -0.183 0.000 1.209 7 T HN 0.973 nan 8.240 nan 0.000 0.484 8 G N 2.868 111.212 108.800 -0.759 0.000 2.495 8 G HA2 0.703 4.663 3.960 0.000 0.000 0.318 8 G HA3 0.703 4.663 3.960 0.000 0.000 0.318 8 G C -1.348 173.179 174.900 -0.621 0.000 1.257 8 G CA -0.559 43.795 45.100 -1.243 0.000 0.962 8 G HN 0.647 nan 8.290 nan 0.000 0.483 9 I N 1.019 121.268 120.570 -0.535 0.000 2.478 9 I HA 0.293 4.463 4.170 0.000 0.000 0.287 9 I C -0.076 175.903 176.117 -0.230 0.000 1.042 9 I CA -0.792 60.325 61.300 -0.306 0.000 1.067 9 I CB 1.634 39.485 38.000 -0.248 0.000 1.233 9 I HN 0.481 nan 8.210 nan 0.000 0.431 10 Q N 3.040 122.742 119.800 -0.164 0.000 2.327 10 Q HA 0.582 4.922 4.340 0.000 0.000 0.254 10 Q C 0.137 176.082 176.000 -0.091 0.000 0.952 10 Q CA -0.416 55.325 55.803 -0.104 0.000 0.884 10 Q CB 1.783 30.475 28.738 -0.076 0.000 1.224 10 Q HN 0.774 nan 8.270 nan 0.000 0.422 11 A N 1.448 124.227 122.820 -0.069 0.000 2.340 11 A HA 0.381 4.701 4.320 0.000 0.000 0.268 11 A C 0.488 178.048 177.584 -0.040 0.000 1.100 11 A CA 0.124 52.128 52.037 -0.055 0.000 0.803 11 A CB 1.139 20.117 19.000 -0.036 0.000 1.043 11 A HN 0.776 nan 8.150 nan 0.000 0.488 12 S N 0.555 116.234 115.700 -0.034 0.000 3.364 12 S HA 0.417 4.887 4.470 0.000 0.000 0.257 12 S C 1.223 175.807 174.600 -0.026 0.000 1.098 12 S CA 1.355 59.542 58.200 -0.021 0.000 0.888 12 S CB -0.386 62.804 63.200 -0.017 0.000 0.925 12 S HN 2.587 nan 8.310 nan 0.000 0.442 13 G N 1.493 110.271 108.800 -0.037 0.000 2.232 13 G HA2 -0.193 3.767 3.960 0.000 0.000 0.226 13 G HA3 -0.193 3.767 3.960 0.000 0.000 0.226 13 G C 0.480 175.310 174.900 -0.117 0.000 0.996 13 G CA 0.457 45.520 45.100 -0.062 0.000 0.626 13 G HN 0.513 nan 8.290 nan 0.000 0.509 14 K N 0.220 120.576 120.400 -0.072 0.000 2.498 14 K HA 0.291 4.611 4.320 0.000 0.000 0.207 14 K C 0.720 177.452 176.600 0.219 0.000 1.033 14 K CA -0.332 55.935 56.287 -0.032 0.000 1.138 14 K CB 0.428 32.959 32.500 0.052 0.000 0.860 14 K HN 0.302 nan 8.250 nan 0.000 0.490 15 Q N 2.069 121.915 119.800 0.077 0.000 2.263 15 Q HA -0.072 4.268 4.340 0.000 0.000 0.289 15 Q C -0.235 175.840 176.000 0.126 0.000 1.061 15 Q CA 0.824 56.625 55.803 -0.003 0.000 0.927 15 Q CB 0.248 28.974 28.738 -0.020 0.000 1.154 15 Q HN 0.372 nan 8.270 nan 0.000 0.378 16 H N 1.172 120.327 119.070 0.141 0.000 2.869 16 H HA 0.323 4.879 4.556 0.000 0.000 0.342 16 H C 0.248 175.621 175.328 0.075 0.000 1.250 16 H CA -0.951 55.154 56.048 0.096 0.000 1.217 16 H CB 0.440 30.216 29.762 0.024 0.000 1.917 16 H HN 0.584 nan 8.280 nan 0.000 0.586 17 L N 0.249 121.639 121.223 0.278 0.000 2.187 17 L HA -0.120 4.220 4.340 0.000 0.000 0.213 17 L C 2.457 179.490 176.870 0.271 0.000 1.100 17 L CA 1.650 56.621 54.840 0.219 0.000 0.765 17 L CB -0.675 41.451 42.059 0.111 0.000 0.904 17 L HN 0.947 nan 8.230 nan 0.000 0.437 18 G N -0.566 108.503 108.800 0.448 0.000 2.408 18 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 18 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 18 G C 1.347 176.360 174.900 0.189 0.000 1.150 18 G CA 0.469 45.766 45.100 0.328 0.000 0.776 18 G HN 0.357 nan 8.290 nan 0.000 0.542 19 N N -0.340 118.400 118.700 0.067 0.000 2.142 19 N HA -0.103 4.637 4.740 0.000 0.000 0.186 19 N C 1.841 177.338 175.510 -0.021 0.000 1.023 19 N CA 1.017 54.014 53.050 -0.087 0.000 0.852 19 N CB -0.386 37.946 38.487 -0.258 0.000 0.998 19 N HN 0.452 nan 8.380 nan 0.000 0.424 20 Y N 1.449 121.726 120.300 -0.040 0.000 2.109 20 Y HA -0.088 4.462 4.550 0.000 0.000 0.285 20 Y C 2.078 177.965 175.900 -0.021 0.000 1.131 20 Y CA 1.144 59.224 58.100 -0.032 0.000 1.121 20 Y CB -0.436 38.015 38.460 -0.014 0.000 0.987 20 Y HN -0.130 nan 8.280 nan 0.000 0.495 21 L N 0.213 121.438 121.223 0.005 0.000 2.141 21 L HA -0.034 4.306 4.340 0.000 0.000 0.209 21 L C 2.601 179.407 176.870 -0.106 0.000 1.094 21 L CA 1.886 56.689 54.840 -0.063 0.000 0.763 21 L CB -1.569 40.537 42.059 0.078 0.000 0.908 21 L HN 0.438 nan 8.230 nan 0.000 0.437 22 G N -2.360 106.400 108.800 -0.067 0.000 2.448 22 G HA2 0.021 3.981 3.960 0.000 0.000 0.218 22 G HA3 0.021 3.981 3.960 0.000 0.000 0.218 22 G C 1.304 176.130 174.900 -0.122 0.000 1.135 22 G CA 1.178 46.238 45.100 -0.067 0.000 0.784 22 G HN 0.300 nan 8.290 nan 0.000 0.543 23 V N -0.957 118.854 119.914 -0.172 0.000 3.273 23 V HA 0.125 4.245 4.120 0.000 0.000 0.208 23 V C 2.361 178.313 176.094 -0.236 0.000 1.464 23 V CA 0.499 62.687 62.300 -0.187 0.000 1.270 23 V CB -0.322 31.403 31.823 -0.163 0.000 1.161 23 V HN 0.180 nan 8.190 nan 0.000 0.512 24 M N 0.517 119.948 119.600 -0.283 0.000 2.082 24 M HA -0.335 4.145 4.480 0.000 0.000 0.258 24 M C 2.298 178.351 176.300 -0.413 0.000 1.071 24 M CA 2.789 57.902 55.300 -0.312 0.000 1.103 24 M CB -0.601 31.847 32.600 -0.254 0.000 1.307 24 M HN 0.484 nan 8.290 nan 0.000 0.409 25 Q N 0.636 119.986 119.800 -0.751 0.000 2.156 25 Q HA -0.232 4.108 4.340 0.000 0.000 0.211 25 Q C 1.786 177.634 176.000 -0.253 0.000 0.995 25 Q CA 2.675 58.132 55.803 -0.577 0.000 0.877 25 Q CB -0.164 28.217 28.738 -0.594 0.000 0.920 25 Q HN 0.616 nan 8.270 nan 0.000 0.416 26 S N -0.822 114.746 115.700 -0.220 0.000 2.607 26 S HA -0.018 4.452 4.470 0.000 0.000 0.224 26 S C 1.622 176.151 174.600 -0.118 0.000 0.969 26 S CA 0.158 58.274 58.200 -0.141 0.000 0.927 26 S CB 0.012 63.134 63.200 -0.129 0.000 0.772 26 S HN 0.305 nan 8.310 nan 0.000 0.533 27 L N 1.219 122.363 121.223 -0.130 0.000 2.083 27 L HA 0.053 4.393 4.340 0.000 0.000 0.209 27 L C 2.018 178.843 176.870 -0.075 0.000 1.083 27 L CA 1.164 55.944 54.840 -0.102 0.000 0.752 27 L CB -0.985 41.013 42.059 -0.103 0.000 0.899 27 L HN 0.290 nan 8.230 nan 0.000 0.433 28 I N -0.715 119.815 120.570 -0.066 0.000 2.286 28 I HA -0.261 3.909 4.170 0.000 0.000 0.248 28 I C 2.348 178.438 176.117 -0.044 0.000 1.115 28 I CA 1.261 62.534 61.300 -0.045 0.000 1.392 28 I CB -0.564 37.418 38.000 -0.030 0.000 1.065 28 I HN 0.334 nan 8.210 nan 0.000 0.418 29 E N 0.294 120.464 120.200 -0.051 0.000 2.046 29 E HA -0.119 4.231 4.350 0.000 0.000 0.190 29 E C 2.347 178.919 176.600 -0.046 0.000 0.982 29 E CA 0.907 57.280 56.400 -0.045 0.000 0.800 29 E CB -0.297 29.375 29.700 -0.048 0.000 0.756 29 E HN 0.392 nan 8.360 nan 0.000 0.449 30 L N 1.569 122.759 121.223 -0.056 0.000 1.990 30 L HA -0.266 4.074 4.340 0.000 0.000 0.213 30 L C 2.698 179.537 176.870 -0.053 0.000 1.072 30 L CA 1.730 56.538 54.840 -0.054 0.000 0.755 30 L CB -0.748 41.273 42.059 -0.063 0.000 0.889 30 L HN 0.244 nan 8.230 nan 0.000 0.432 31 Q N -0.477 119.288 119.800 -0.059 0.000 2.591 31 Q HA -0.204 4.136 4.340 0.000 0.000 0.219 31 Q C 1.280 177.249 176.000 -0.052 0.000 0.981 31 Q CA 1.112 56.877 55.803 -0.064 0.000 0.945 31 Q CB -0.016 28.684 28.738 -0.063 0.000 0.985 31 Q HN 0.423 nan 8.270 nan 0.000 0.542 32 E N 0.449 120.623 120.200 -0.043 0.000 2.441 32 E HA 0.036 4.386 4.350 0.000 0.000 0.212 32 E C 1.194 177.776 176.600 -0.029 0.000 0.840 32 E CA 0.487 56.867 56.400 -0.034 0.000 1.143 32 E CB 0.590 30.272 29.700 -0.029 0.000 1.153 32 E HN 0.468 nan 8.360 nan 0.000 0.539 33 Q N -1.151 118.631 119.800 -0.030 0.000 2.378 33 Q HA 0.294 4.634 4.340 0.000 0.000 0.216 33 Q C -0.069 175.919 176.000 -0.019 0.000 0.892 33 Q CA 0.202 55.992 55.803 -0.022 0.000 0.931 33 Q CB 1.283 30.008 28.738 -0.022 0.000 1.086 33 Q HN 0.131 nan 8.270 nan 0.000 0.528 34 C N -0.131 119.152 119.300 -0.028 0.000 3.108 34 C HA 0.351 4.811 4.460 0.000 0.000 0.321 34 C C -0.634 174.326 174.990 -0.049 0.000 1.357 34 C CA -0.903 58.101 59.018 -0.023 0.000 1.562 34 C CB 1.795 29.526 27.740 -0.014 0.000 2.003 34 C HN 0.284 nan 8.230 nan 0.000 0.460 35 Q N 1.446 121.220 119.800 -0.045 0.000 2.456 35 Q HA 0.512 4.852 4.340 0.000 0.000 0.234 35 Q C -1.389 174.508 176.000 -0.173 0.000 1.061 35 Q CA -0.289 55.444 55.803 -0.117 0.000 0.896 35 Q CB 0.546 29.263 28.738 -0.035 0.000 1.233 35 Q HN 0.639 nan 8.270 nan 0.000 0.506 36 L N 4.616 125.694 121.223 -0.242 0.000 2.275 36 L HA 0.500 4.840 4.340 0.000 0.000 0.288 36 L C -1.672 175.004 176.870 -0.324 0.000 1.046 36 L CA 0.064 54.791 54.840 -0.188 0.000 0.805 36 L CB 0.640 42.633 42.059 -0.112 0.000 1.193 36 L HN 0.466 nan 8.230 nan 0.000 0.426 37 F N 4.906 124.871 119.950 0.026 0.000 2.426 37 F HA 0.644 5.171 4.527 0.000 0.000 0.348 37 F C -0.291 175.530 175.800 0.035 0.000 1.124 37 F CA -0.586 57.452 58.000 0.063 0.000 1.008 37 F CB 1.881 40.872 39.000 -0.015 0.000 1.139 37 F HN 0.122 nan 8.300 nan 0.000 0.452 38 V N 5.112 125.145 119.914 0.198 0.000 2.623 38 V HA 0.551 4.671 4.120 0.000 0.000 0.304 38 V C -0.795 175.170 176.094 -0.215 0.000 1.054 38 V CA -0.958 61.304 62.300 -0.063 0.000 0.882 38 V CB 1.681 33.443 31.823 -0.102 0.000 1.002 38 V HN 0.539 nan 8.190 nan 0.000 0.424 39 F N 2.611 122.241 119.950 -0.533 0.000 2.599 39 F HA 0.891 5.418 4.527 0.000 0.000 0.311 39 F C -0.765 174.751 175.800 -0.472 0.000 1.076 39 F CA -1.473 56.018 58.000 -0.848 0.000 0.937 39 F CB 1.623 39.566 39.000 -1.763 0.000 1.282 39 F HN 0.154 nan 8.300 nan 0.000 0.460 40 V N 2.637 122.428 119.914 -0.205 0.000 2.408 40 V HA 0.504 4.624 4.120 0.000 0.000 0.267 40 V C 0.500 176.607 176.094 0.021 0.000 1.047 40 V CA -0.312 61.907 62.300 -0.134 0.000 0.937 40 V CB 0.625 32.401 31.823 -0.078 0.000 0.999 40 V HN 1.009 nan 8.190 nan 0.000 0.472 41 A N 3.993 126.819 122.820 0.010 0.000 3.056 41 A HA 0.279 4.599 4.320 0.000 0.000 0.274 41 A C 1.194 178.839 177.584 0.102 0.000 1.661 41 A CA -0.392 51.763 52.037 0.197 0.000 1.363 41 A CB -0.412 18.735 19.000 0.244 0.000 1.139 41 A HN 0.923 nan 8.150 nan 0.000 0.598 42 D N 1.078 121.494 120.400 0.027 0.000 2.312 42 D HA -0.144 4.496 4.640 0.000 0.000 0.211 42 D C 1.271 177.514 176.300 -0.094 0.000 0.964 42 D CA 0.501 54.472 54.000 -0.050 0.000 0.877 42 D CB -0.251 40.508 40.800 -0.069 0.000 0.924 42 D HN 0.546 nan 8.370 nan 0.000 0.515 43 L N -0.250 120.938 121.223 -0.058 0.000 2.291 43 L HA -0.065 4.275 4.340 0.000 0.000 0.214 43 L C 2.410 179.173 176.870 -0.179 0.000 1.120 43 L CA 0.752 55.515 54.840 -0.128 0.000 0.799 43 L CB -0.435 41.544 42.059 -0.134 0.000 0.925 43 L HN 0.145 nan 8.230 nan 0.000 0.446 44 H N -1.387 117.646 119.070 -0.061 0.000 2.448 44 H HA 0.041 4.597 4.556 0.000 0.000 0.292 44 H C 2.424 177.658 175.328 -0.157 0.000 1.035 44 H CA 0.957 56.951 56.048 -0.090 0.000 1.349 44 H CB 0.441 30.169 29.762 -0.056 0.000 1.425 44 H HN 0.216 nan 8.280 nan 0.000 0.539 45 S N 1.108 116.778 115.700 -0.050 0.000 2.423 45 S HA -0.060 4.410 4.470 0.000 0.000 0.231 45 S C 2.051 176.526 174.600 -0.210 0.000 1.014 45 S CA 0.675 58.803 58.200 -0.120 0.000 0.965 45 S CB -0.167 62.953 63.200 -0.135 0.000 0.785 45 S HN 0.483 nan 8.310 nan 0.000 0.495 46 I N 0.837 121.215 120.570 -0.319 0.000 3.749 46 I HA 0.118 4.288 4.170 0.000 0.000 0.314 46 I C 1.684 177.774 176.117 -0.045 0.000 1.267 46 I CA 0.544 61.607 61.300 -0.396 0.000 1.169 46 I CB -0.729 36.931 38.000 -0.566 0.000 1.009 46 I HN 0.112 nan 8.210 nan 0.000 0.444 47 T N -0.696 113.831 114.554 -0.046 0.000 3.118 47 T HA 0.157 4.507 4.350 0.000 0.000 0.260 47 T C 0.733 175.470 174.700 0.062 0.000 1.139 47 T CA 0.451 62.555 62.100 0.008 0.000 1.085 47 T CB -0.681 68.157 68.868 -0.049 0.000 0.934 47 T HN 0.364 nan 8.240 nan 0.000 0.518 48 V N -1.996 117.970 119.914 0.086 0.000 3.074 48 V HA 0.634 4.754 4.120 0.000 0.000 0.314 48 V C -0.654 175.562 176.094 0.203 0.000 1.117 48 V CA -1.726 60.642 62.300 0.113 0.000 1.014 48 V CB 1.391 33.259 31.823 0.074 0.000 1.057 48 V HN 0.103 nan 8.190 nan 0.000 0.438 49 D N 1.171 121.659 120.400 0.146 0.000 2.506 49 D HA 0.347 4.987 4.640 0.000 0.000 0.234 49 D C -0.506 175.909 176.300 0.192 0.000 1.143 49 D CA 0.853 54.923 54.000 0.117 0.000 0.871 49 D CB 0.231 41.048 40.800 0.029 0.000 1.190 49 D HN 0.748 nan 8.370 nan 0.000 0.459 50 F N 0.168 120.122 119.950 0.007 0.000 2.745 50 F HA 0.502 5.029 4.527 0.000 0.000 0.316 50 F C -1.619 174.185 175.800 0.006 0.000 1.155 50 F CA -1.133 56.870 58.000 0.006 0.000 0.937 50 F CB 1.081 40.085 39.000 0.007 0.000 1.361 50 F HN 0.038 nan 8.300 nan 0.000 0.472 51 Q N 2.414 122.257 119.800 0.073 0.000 2.368 51 Q HA 0.319 4.659 4.340 0.000 0.000 0.263 51 Q C -2.153 173.960 176.000 0.188 0.000 1.009 51 Q CA -2.327 53.458 55.803 -0.030 0.000 0.818 51 Q CB 2.015 30.761 28.738 0.013 0.000 1.239 51 Q HN 0.417 nan 8.270 nan 0.000 0.464 52 P HA -0.254 nan 4.420 nan 0.000 0.216 52 P C 1.053 178.453 177.300 0.167 0.000 1.154 52 P CA 1.388 64.654 63.100 0.276 0.000 0.865 52 P CB 0.621 32.413 31.700 0.154 0.000 0.789 53 Q N -0.123 119.731 119.800 0.091 0.000 2.123 53 Q HA 0.009 4.349 4.340 0.000 0.000 0.199 53 Q C 2.246 178.290 176.000 0.074 0.000 0.966 53 Q CA 1.722 57.562 55.803 0.063 0.000 0.845 53 Q CB -1.179 27.577 28.738 0.029 0.000 0.907 53 Q HN 0.166 nan 8.270 nan 0.000 0.439 54 A N 0.411 123.283 122.820 0.087 0.000 1.930 54 A HA -0.110 4.210 4.320 0.000 0.000 0.217 54 A C 1.912 179.557 177.584 0.101 0.000 1.175 54 A CA 1.192 53.280 52.037 0.084 0.000 0.627 54 A CB -0.753 18.296 19.000 0.081 0.000 0.815 54 A HN 0.481 nan 8.150 nan 0.000 0.443 55 L N 0.356 121.665 121.223 0.144 0.000 2.017 55 L HA -0.185 4.155 4.340 0.000 0.000 0.208 55 L C 2.448 179.365 176.870 0.078 0.000 1.073 55 L CA 3.004 57.905 54.840 0.102 0.000 0.745 55 L CB -0.796 41.327 42.059 0.106 0.000 0.894 55 L HN 0.588 nan 8.230 nan 0.000 0.432 56 K N -0.452 120.003 120.400 0.092 0.000 2.097 56 K HA -0.206 4.114 4.320 0.000 0.000 0.205 56 K C 1.995 178.665 176.600 0.117 0.000 1.050 56 K CA 1.292 57.633 56.287 0.089 0.000 0.938 56 K CB -0.533 32.008 32.500 0.068 0.000 0.718 56 K HN 0.201 nan 8.250 nan 0.000 0.442 57 Q N 1.161 121.026 119.800 0.108 0.000 2.046 57 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 57 Q C 1.741 177.854 176.000 0.188 0.000 0.975 57 Q CA 1.983 57.877 55.803 0.152 0.000 0.836 57 Q CB -0.454 28.345 28.738 0.102 0.000 0.896 57 Q HN 0.655 nan 8.270 nan 0.000 0.428 58 N N 0.209 118.974 118.700 0.107 0.000 2.120 58 N HA -0.137 4.603 4.740 0.000 0.000 0.188 58 N C 1.514 177.057 175.510 0.055 0.000 1.024 58 N CA 0.800 53.887 53.050 0.063 0.000 0.852 58 N CB -0.053 38.452 38.487 0.030 0.000 1.003 58 N HN 0.204 nan 8.380 nan 0.000 0.424 59 N N 1.168 119.914 118.700 0.076 0.000 2.069 59 N HA -0.184 4.556 4.740 0.000 0.000 0.191 59 N C 1.527 177.097 175.510 0.099 0.000 1.031 59 N CA 0.906 53.995 53.050 0.065 0.000 0.852 59 N CB -0.663 37.871 38.487 0.078 0.000 1.018 59 N HN 0.266 nan 8.380 nan 0.000 0.423 60 F N 2.094 122.055 119.950 0.018 0.000 2.095 60 F HA -0.207 4.320 4.527 0.000 0.000 0.298 60 F C 1.766 177.574 175.800 0.014 0.000 1.104 60 F CA 1.505 59.520 58.000 0.026 0.000 1.232 60 F CB -0.159 38.859 39.000 0.031 0.000 0.987 60 F HN -0.082 nan 8.300 nan 0.000 0.475 61 D N 0.672 120.951 120.400 -0.201 0.000 2.182 61 D HA -0.178 4.462 4.640 0.000 0.000 0.201 61 D C 2.145 178.308 176.300 -0.229 0.000 0.986 61 D CA 1.317 55.138 54.000 -0.299 0.000 0.847 61 D CB -0.473 40.281 40.800 -0.076 0.000 0.942 61 D HN 0.352 nan 8.370 nan 0.000 0.467 62 L N 0.258 121.399 121.223 -0.138 0.000 2.156 62 L HA -0.078 4.262 4.340 0.000 0.000 0.208 62 L C 2.150 178.945 176.870 -0.125 0.000 1.095 62 L CA 1.019 55.791 54.840 -0.113 0.000 0.770 62 L CB -0.189 41.819 42.059 -0.085 0.000 0.914 62 L HN -0.156 nan 8.230 nan 0.000 0.439 63 V N -0.176 119.657 119.914 -0.134 0.000 2.307 63 V HA -0.244 3.876 4.120 0.000 0.000 0.245 63 V C 2.716 178.723 176.094 -0.145 0.000 1.045 63 V CA 1.812 64.047 62.300 -0.109 0.000 1.024 63 V CB -0.598 31.190 31.823 -0.060 0.000 0.651 63 V HN 0.431 nan 8.190 nan 0.000 0.449 64 R N -0.242 120.101 120.500 -0.260 0.000 2.080 64 R HA -0.179 4.161 4.340 0.000 0.000 0.236 64 R C 2.425 178.635 176.300 -0.151 0.000 1.137 64 R CA 2.135 58.085 56.100 -0.250 0.000 0.943 64 R CB -0.987 29.057 30.300 -0.426 0.000 0.846 64 R HN 0.478 nan 8.270 nan 0.000 0.431 65 T N 1.949 116.416 114.554 -0.145 0.000 2.665 65 T HA -0.152 4.198 4.350 0.000 0.000 0.268 65 T C 1.946 176.617 174.700 -0.048 0.000 1.035 65 T CA 1.286 63.336 62.100 -0.083 0.000 1.151 65 T CB -0.243 68.583 68.868 -0.069 0.000 0.862 65 T HN 0.141 nan 8.240 nan 0.000 0.438 66 L N 0.204 121.391 121.223 -0.060 0.000 2.012 66 L HA -0.103 4.237 4.340 0.000 0.000 0.210 66 L C 2.492 179.342 176.870 -0.033 0.000 1.073 66 L CA 1.265 56.078 54.840 -0.045 0.000 0.748 66 L CB -0.573 41.446 42.059 -0.067 0.000 0.891 66 L HN 0.279 nan 8.230 nan 0.000 0.431 67 L N -0.728 120.469 121.223 -0.043 0.000 2.027 67 L HA -0.168 4.172 4.340 0.000 0.000 0.206 67 L C 2.908 179.766 176.870 -0.021 0.000 1.074 67 L CA 1.120 55.942 54.840 -0.030 0.000 0.745 67 L CB -0.849 41.191 42.059 -0.032 0.000 0.898 67 L HN 0.218 nan 8.230 nan 0.000 0.433 68 A N -0.187 122.616 122.820 -0.029 0.000 1.917 68 A HA -0.193 4.127 4.320 0.000 0.000 0.219 68 A C 2.331 179.916 177.584 0.001 0.000 1.182 68 A CA 2.067 54.092 52.037 -0.021 0.000 0.633 68 A CB -0.982 17.996 19.000 -0.036 0.000 0.819 68 A HN 0.220 nan 8.150 nan 0.000 0.448 69 V N -1.400 118.527 119.914 0.022 0.000 2.759 69 V HA 0.117 4.237 4.120 0.000 0.000 0.256 69 V C 1.889 178.015 176.094 0.052 0.000 1.080 69 V CA 1.798 64.145 62.300 0.079 0.000 1.101 69 V CB -0.329 31.588 31.823 0.156 0.000 0.698 69 V HN 1.164 nan 8.190 nan 0.000 0.477 70 G N -0.685 108.124 108.800 0.016 0.000 2.273 70 G HA2 -0.153 3.807 3.960 0.000 0.000 0.162 70 G HA3 -0.153 3.807 3.960 0.000 0.000 0.162 70 G C -0.130 174.762 174.900 -0.014 0.000 1.006 70 G CA -0.047 45.054 45.100 0.003 0.000 0.704 70 G HN 0.314 nan 8.290 nan 0.000 0.487 71 L N 2.482 123.692 121.223 -0.021 0.000 2.500 71 L HA 0.568 4.909 4.340 0.000 0.000 0.272 71 L C -0.240 176.613 176.870 -0.028 0.000 1.149 71 L CA -0.554 54.266 54.840 -0.034 0.000 0.897 71 L CB 0.782 42.815 42.059 -0.043 0.000 1.178 71 L HN 0.142 nan 8.230 nan 0.000 0.473 72 D N 7.607 127.989 120.400 -0.029 0.000 2.313 72 D HA 0.263 4.903 4.640 0.000 0.000 0.239 72 D C -1.745 174.538 176.300 -0.027 0.000 1.142 72 D CA -2.107 51.879 54.000 -0.024 0.000 0.847 72 D CB 1.775 42.560 40.800 -0.024 0.000 1.082 72 D HN 0.389 nan 8.370 nan 0.000 0.480 73 P HA -0.154 nan 4.420 nan 0.000 0.222 73 P C 1.050 178.337 177.300 -0.022 0.000 1.147 73 P CA 0.756 63.847 63.100 -0.015 0.000 0.790 73 P CB 0.615 32.313 31.700 -0.003 0.000 0.780 74 Q N 0.525 120.312 119.800 -0.022 0.000 2.172 74 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 74 Q C 1.701 177.680 176.000 -0.035 0.000 0.964 74 Q CA 1.306 57.095 55.803 -0.023 0.000 0.855 74 Q CB -0.056 28.672 28.738 -0.017 0.000 0.918 74 Q HN 0.546 nan 8.270 nan 0.000 0.444 75 K N -1.943 118.431 120.400 -0.043 0.000 2.506 75 K HA 0.606 4.926 4.320 0.000 0.000 0.204 75 K C -0.035 176.514 176.600 -0.085 0.000 1.045 75 K CA -0.068 56.185 56.287 -0.057 0.000 1.074 75 K CB 1.159 33.632 32.500 -0.046 0.000 0.842 75 K HN -0.048 nan 8.250 nan 0.000 0.514 76 A N 0.418 123.185 122.820 -0.089 0.000 2.602 76 A HA 0.573 4.893 4.320 0.000 0.000 0.290 76 A C -1.657 175.861 177.584 -0.110 0.000 1.114 76 A CA -0.804 51.159 52.037 -0.124 0.000 0.683 76 A CB 1.753 20.699 19.000 -0.089 0.000 1.281 76 A HN 0.315 nan 8.150 nan 0.000 0.416 77 C N 1.530 120.750 119.300 -0.132 0.000 2.291 77 C HA 0.742 5.202 4.460 0.000 0.000 0.322 77 C C -1.121 173.980 174.990 0.186 0.000 1.205 77 C CA -0.490 58.531 59.018 0.004 0.000 1.495 77 C CB -0.833 26.868 27.740 -0.065 0.000 2.127 77 C HN 0.958 nan 8.230 nan 0.000 0.452 78 L N 8.785 130.117 121.223 0.182 0.000 2.316 78 L HA 0.838 5.178 4.340 0.000 0.000 0.280 78 L C -0.557 176.476 176.870 0.273 0.000 1.006 78 L CA -0.100 54.841 54.840 0.168 0.000 0.836 78 L CB 0.603 42.689 42.059 0.045 0.000 1.221 78 L HN 0.725 nan 8.230 nan 0.000 0.418 79 F N 3.513 123.522 119.950 0.097 0.000 2.691 79 F HA 0.769 5.296 4.527 0.000 0.000 0.334 79 F C -1.483 174.380 175.800 0.105 0.000 1.107 79 F CA -1.490 56.562 58.000 0.087 0.000 0.991 79 F CB 1.196 40.255 39.000 0.100 0.000 1.400 79 F HN 0.330 nan 8.300 nan 0.000 0.503 80 L N 2.279 123.628 121.223 0.210 0.000 2.287 80 L HA 0.358 4.698 4.340 0.000 0.000 0.287 80 L C 1.207 178.147 176.870 0.117 0.000 1.022 80 L CA -0.119 54.767 54.840 0.076 0.000 0.814 80 L CB 1.396 43.509 42.059 0.091 0.000 1.217 80 L HN 0.945 nan 8.230 nan 0.000 0.420 81 Q N 1.891 121.655 119.800 -0.060 0.000 2.062 81 Q HA -0.234 4.106 4.340 0.000 0.000 0.209 81 Q C 1.658 177.633 176.000 -0.042 0.000 0.996 81 Q CA 2.599 58.271 55.803 -0.217 0.000 0.859 81 Q CB 0.094 28.651 28.738 -0.301 0.000 0.920 81 Q HN 0.979 nan 8.270 nan 0.000 0.415 82 S N -0.065 115.631 115.700 -0.006 0.000 2.465 82 S HA -0.155 4.315 4.470 0.000 0.000 0.241 82 S C 1.122 175.755 174.600 0.056 0.000 1.000 82 S CA 1.379 59.590 58.200 0.018 0.000 0.964 82 S CB -0.160 63.044 63.200 0.007 0.000 0.763 82 S HN 0.353 nan 8.310 nan 0.000 0.512 83 D N 1.147 121.602 120.400 0.092 0.000 2.363 83 D HA 0.196 4.837 4.640 0.000 0.000 0.226 83 D C -0.008 176.347 176.300 0.092 0.000 1.020 83 D CA 0.413 54.471 54.000 0.096 0.000 0.892 83 D CB 0.029 40.898 40.800 0.115 0.000 0.900 83 D HN 0.466 nan 8.370 nan 0.000 0.531 84 L N 1.234 122.534 121.223 0.129 0.000 2.377 84 L HA 0.194 4.534 4.340 0.000 0.000 0.270 84 L C 0.559 177.474 176.870 0.075 0.000 0.991 84 L CA -0.673 54.231 54.840 0.107 0.000 0.851 84 L CB 2.056 44.236 42.059 0.201 0.000 1.218 84 L HN -0.258 nan 8.230 nan 0.000 0.420 85 L N 1.971 123.197 121.223 0.005 0.000 2.447 85 L HA -0.145 4.195 4.340 0.000 0.000 0.225 85 L C 2.069 178.903 176.870 -0.060 0.000 1.148 85 L CA 1.316 56.145 54.840 -0.017 0.000 0.808 85 L CB -0.750 41.287 42.059 -0.037 0.000 0.928 85 L HN 0.565 nan 8.230 nan 0.000 0.448 86 E N -1.620 118.509 120.200 -0.118 0.000 2.153 86 E HA -0.164 4.186 4.350 0.000 0.000 0.194 86 E C 2.152 178.586 176.600 -0.276 0.000 0.988 86 E CA 0.825 57.078 56.400 -0.245 0.000 0.811 86 E CB -0.122 29.360 29.700 -0.364 0.000 0.746 86 E HN 0.510 nan 8.360 nan 0.000 0.466 87 H N -0.452 118.549 119.070 -0.115 0.000 2.326 87 H HA -0.047 4.509 4.556 0.000 0.000 0.301 87 H C 2.378 177.662 175.328 -0.074 0.000 1.081 87 H CA 1.764 57.753 56.048 -0.098 0.000 1.334 87 H CB -0.294 29.419 29.762 -0.082 0.000 1.385 87 H HN 0.257 nan 8.280 nan 0.000 0.504 88 S N 0.614 116.351 115.700 0.062 0.000 2.382 88 S HA -0.186 4.284 4.470 0.000 0.000 0.228 88 S C 2.250 176.872 174.600 0.036 0.000 1.027 88 S CA 1.518 59.741 58.200 0.038 0.000 0.991 88 S CB -0.280 62.934 63.200 0.024 0.000 0.823 88 S HN 0.171 nan 8.310 nan 0.000 0.469 89 M N 1.140 120.734 119.600 -0.010 0.000 2.099 89 M HA 0.231 4.711 4.480 0.000 0.000 0.262 89 M C 2.158 178.447 176.300 -0.018 0.000 1.067 89 M CA 1.654 56.956 55.300 0.002 0.000 1.124 89 M CB -0.846 31.738 32.600 -0.027 0.000 1.353 89 M HN 0.425 nan 8.290 nan 0.000 0.410 90 M N -0.075 119.443 119.600 -0.136 0.000 2.229 90 M HA 0.093 4.573 4.480 0.000 0.000 0.264 90 M C 1.913 178.134 176.300 -0.131 0.000 1.063 90 M CA 1.970 57.125 55.300 -0.241 0.000 1.114 90 M CB -1.323 31.046 32.600 -0.384 0.000 1.387 90 M HN 0.333 nan 8.290 nan 0.000 0.420 91 G N -1.452 107.323 108.800 -0.043 0.000 2.408 91 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 91 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 91 G C 1.512 176.422 174.900 0.016 0.000 1.150 91 G CA 0.905 46.005 45.100 0.001 0.000 0.776 91 G HN 0.584 nan 8.290 nan 0.000 0.542 92 Y N 0.995 121.266 120.300 -0.048 0.000 2.242 92 Y HA 0.046 4.596 4.550 0.000 0.000 0.291 92 Y C 2.508 178.397 175.900 -0.018 0.000 1.137 92 Y CA 1.082 59.167 58.100 -0.026 0.000 1.181 92 Y CB -0.057 38.390 38.460 -0.023 0.000 0.989 92 Y HN 0.099 nan 8.280 nan 0.000 0.527 93 L N -1.159 120.067 121.223 0.005 0.000 2.056 93 L HA -0.233 4.107 4.340 0.000 0.000 0.207 93 L C 2.322 179.189 176.870 -0.005 0.000 1.078 93 L CA 1.170 55.981 54.840 -0.048 0.000 0.749 93 L CB -0.477 41.415 42.059 -0.278 0.000 0.901 93 L HN 0.290 nan 8.230 nan 0.000 0.433 94 M N -0.658 118.924 119.600 -0.029 0.000 2.086 94 M HA -0.245 4.235 4.480 0.000 0.000 0.261 94 M C 2.304 178.587 176.300 -0.028 0.000 1.067 94 M CA 1.857 57.164 55.300 0.012 0.000 1.116 94 M CB -0.486 32.112 32.600 -0.003 0.000 1.348 94 M HN 0.175 nan 8.290 nan 0.000 0.407 95 M N -0.253 119.285 119.600 -0.104 0.000 2.082 95 M HA -0.186 4.294 4.480 0.000 0.000 0.258 95 M C 1.809 178.008 176.300 -0.169 0.000 1.069 95 M CA 2.157 57.369 55.300 -0.147 0.000 1.102 95 M CB -0.243 32.237 32.600 -0.200 0.000 1.336 95 M HN 0.225 nan 8.290 nan 0.000 0.404 96 V N -1.936 117.826 119.914 -0.253 0.000 2.913 96 V HA -0.126 3.994 4.120 0.000 0.000 0.260 96 V C 1.767 177.848 176.094 -0.021 0.000 1.098 96 V CA 1.156 63.352 62.300 -0.172 0.000 1.121 96 V CB -0.963 30.741 31.823 -0.199 0.000 0.714 96 V HN 0.521 nan 8.190 nan 0.000 0.487 97 Q N 1.545 121.363 119.800 0.031 0.000 2.392 97 Q HA 0.228 4.568 4.340 0.000 0.000 0.203 97 Q C 1.333 177.358 176.000 0.041 0.000 0.917 97 Q CA 0.813 56.669 55.803 0.089 0.000 0.939 97 Q CB 0.579 29.425 28.738 0.181 0.000 1.063 97 Q HN 0.905 nan 8.270 nan 0.000 0.516 98 S N 1.333 117.033 115.700 -0.000 0.000 2.707 98 S HA 0.470 4.940 4.470 0.000 0.000 0.276 98 S C 0.098 174.681 174.600 -0.028 0.000 1.179 98 S CA -0.803 57.388 58.200 -0.016 0.000 0.992 98 S CB 1.286 64.463 63.200 -0.038 0.000 1.030 98 S HN 0.286 nan 8.310 nan 0.000 0.554 99 N N 0.275 118.956 118.700 -0.033 0.000 2.265 99 N HA 0.301 5.041 4.740 0.000 0.000 0.300 99 N C 0.660 176.138 175.510 -0.053 0.000 1.148 99 N CA -0.908 52.120 53.050 -0.035 0.000 0.772 99 N CB 1.393 39.866 38.487 -0.023 0.000 1.434 99 N HN 0.539 nan 8.380 nan 0.000 0.481 100 L N 0.646 121.838 121.223 -0.052 0.000 2.081 100 L HA -0.141 4.199 4.340 0.000 0.000 0.212 100 L C 2.550 179.378 176.870 -0.070 0.000 1.080 100 L CA 2.082 56.880 54.840 -0.070 0.000 0.754 100 L CB -0.808 41.223 42.059 -0.046 0.000 0.893 100 L HN 0.864 nan 8.230 nan 0.000 0.433 101 G N 0.845 109.621 108.800 -0.040 0.000 2.514 101 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 101 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 101 G C 1.357 176.239 174.900 -0.030 0.000 1.198 101 G CA 1.008 46.093 45.100 -0.024 0.000 0.780 101 G HN 0.645 nan 8.290 nan 0.000 0.565 102 E N 0.371 120.551 120.200 -0.033 0.000 2.204 102 E HA -0.052 4.298 4.350 0.000 0.000 0.195 102 E C 2.405 178.974 176.600 -0.053 0.000 0.990 102 E CA 0.703 57.086 56.400 -0.029 0.000 0.821 102 E CB -0.347 29.340 29.700 -0.022 0.000 0.750 102 E HN 0.485 nan 8.360 nan 0.000 0.477 103 L N 0.533 121.694 121.223 -0.104 0.000 2.131 103 L HA -0.108 4.232 4.340 0.000 0.000 0.206 103 L C 2.630 179.335 176.870 -0.275 0.000 1.087 103 L CA 1.135 55.860 54.840 -0.192 0.000 0.767 103 L CB -0.291 41.620 42.059 -0.246 0.000 0.917 103 L HN 0.132 nan 8.230 nan 0.000 0.441 104 Q N -0.203 119.468 119.800 -0.216 0.000 2.224 104 Q HA -0.160 4.180 4.340 0.000 0.000 0.203 104 Q C 2.075 178.165 176.000 0.149 0.000 0.970 104 Q CA 0.987 56.736 55.803 -0.089 0.000 0.865 104 Q CB -0.065 28.692 28.738 0.032 0.000 0.922 104 Q HN 0.359 nan 8.270 nan 0.000 0.445 105 R N -0.300 120.238 120.500 0.064 0.000 2.276 105 R HA 0.063 4.403 4.340 0.000 0.000 0.203 105 R C 0.222 176.580 176.300 0.096 0.000 1.017 105 R CA 0.129 56.277 56.100 0.081 0.000 1.010 105 R CB 0.194 30.516 30.300 0.037 0.000 0.900 105 R HN 0.173 nan 8.270 nan 0.000 0.469 106 M N 1.292 120.957 119.600 0.108 0.000 2.284 106 M HA -0.065 4.415 4.480 0.000 0.000 0.351 106 M C 1.565 177.964 176.300 0.166 0.000 1.443 106 M CA 0.831 56.203 55.300 0.120 0.000 1.031 106 M CB 0.701 33.379 32.600 0.130 0.000 1.893 106 M HN 0.218 nan 8.290 nan 0.000 0.456 107 T N 0.556 115.160 114.554 0.084 0.000 2.708 107 T HA -0.181 4.169 4.350 0.000 0.000 0.266 107 T C 1.300 176.055 174.700 0.092 0.000 1.037 107 T CA 1.235 63.375 62.100 0.067 0.000 1.146 107 T CB -0.163 68.713 68.868 0.014 0.000 0.865 107 T HN 0.702 nan 8.240 nan 0.000 0.435 108 Q N -0.226 119.637 119.800 0.105 0.000 2.500 108 Q HA 0.076 4.416 4.340 0.000 0.000 0.213 108 Q C 1.728 177.882 176.000 0.257 0.000 0.974 108 Q CA 0.662 56.561 55.803 0.159 0.000 0.918 108 Q CB -0.274 28.568 28.738 0.173 0.000 0.980 108 Q HN 0.663 nan 8.270 nan 0.000 0.505 109 F N 1.316 121.343 119.950 0.127 0.000 2.270 109 F HA 0.019 4.546 4.527 0.000 0.000 0.295 109 F C 1.668 177.528 175.800 0.099 0.000 1.087 109 F CA 0.919 59.002 58.000 0.138 0.000 1.365 109 F CB 0.209 39.268 39.000 0.098 0.000 1.056 109 F HN -0.212 nan 8.300 nan 0.000 0.506 110 K N 0.469 120.825 120.400 -0.074 0.000 2.025 110 K HA -0.007 4.313 4.320 0.000 0.000 0.207 110 K C 2.263 178.783 176.600 -0.133 0.000 1.049 110 K CA 1.203 57.384 56.287 -0.175 0.000 0.933 110 K CB -0.644 31.845 32.500 -0.019 0.000 0.714 110 K HN 0.258 nan 8.250 nan 0.000 0.438 111 A N 1.635 124.433 122.820 -0.037 0.000 2.131 111 A HA -0.195 4.125 4.320 0.000 0.000 0.220 111 A C 1.730 179.301 177.584 -0.022 0.000 1.158 111 A CA 1.552 53.581 52.037 -0.013 0.000 0.665 111 A CB -0.204 18.811 19.000 0.025 0.000 0.795 111 A HN 0.218 nan 8.150 nan 0.000 0.460 112 K N -0.738 119.634 120.400 -0.048 0.000 2.329 112 K HA 0.002 4.322 4.320 0.000 0.000 0.198 112 K C 2.002 178.531 176.600 -0.118 0.000 1.085 112 K CA 0.846 57.113 56.287 -0.034 0.000 0.961 112 K CB 0.060 32.595 32.500 0.058 0.000 0.971 112 K HN 0.618 nan 8.250 nan 0.000 0.502 113 K N 0.922 121.135 120.400 -0.313 0.000 2.097 113 K HA -0.021 4.299 4.320 0.000 0.000 0.206 113 K C 1.594 178.085 176.600 -0.183 0.000 1.049 113 K CA 1.628 57.698 56.287 -0.360 0.000 0.933 113 K CB -0.114 31.929 32.500 -0.762 0.000 0.717 113 K HN -0.020 nan 8.250 nan 0.000 0.442 114 A N 1.192 123.921 122.820 -0.153 0.000 2.370 114 A HA 0.051 4.371 4.320 0.000 0.000 0.238 114 A C 0.840 178.396 177.584 -0.048 0.000 1.289 114 A CA -0.099 51.889 52.037 -0.081 0.000 0.885 114 A CB -0.221 18.738 19.000 -0.069 0.000 0.961 114 A HN 0.503 nan 8.150 nan 0.000 0.499 115 E N 0.920 121.092 120.200 -0.047 0.000 2.651 115 E HA 0.152 4.502 4.350 0.000 0.000 0.213 115 E C -0.283 176.313 176.600 -0.006 0.000 1.028 115 E CA -0.198 56.191 56.400 -0.017 0.000 1.183 115 E CB -0.157 29.540 29.700 -0.007 0.000 1.188 115 E HN 0.758 nan 8.360 nan 0.000 0.444 116 Q N -1.368 118.426 119.800 -0.010 0.000 2.647 116 Q HA 0.212 4.552 4.340 0.000 0.000 0.283 116 Q C -0.892 175.109 176.000 0.002 0.000 0.943 116 Q CA -0.969 54.834 55.803 0.001 0.000 0.813 116 Q CB 0.319 29.063 28.738 0.009 0.000 1.477 116 Q HN -0.068 nan 8.270 nan 0.000 0.393 117 T N 1.811 116.370 114.554 0.008 0.000 2.902 117 T HA -0.041 4.309 4.350 0.000 0.000 0.317 117 T C -0.039 174.667 174.700 0.009 0.000 1.064 117 T CA 0.465 62.570 62.100 0.008 0.000 1.130 117 T CB 0.067 68.941 68.868 0.011 0.000 1.073 117 T HN 0.370 nan 8.240 nan 0.000 0.524 118 R N 1.855 122.360 120.500 0.009 0.000 2.598 118 R HA 0.307 4.647 4.340 0.000 0.000 0.279 118 R C 0.585 176.893 176.300 0.012 0.000 0.984 118 R CA -0.863 55.243 56.100 0.010 0.000 0.999 118 R CB 0.733 31.038 30.300 0.008 0.000 1.114 118 R HN 0.581 nan 8.270 nan 0.000 0.493 119 N N 1.671 120.380 118.700 0.015 0.000 2.354 119 N HA 0.042 4.782 4.740 0.000 0.000 0.246 119 N C -1.753 173.765 175.510 0.012 0.000 1.285 119 N CA -1.085 51.974 53.050 0.015 0.000 0.925 119 N CB 0.630 39.128 38.487 0.018 0.000 1.174 119 N HN 0.307 nan 8.380 nan 0.000 0.478 120 P HA -0.136 nan 4.420 nan 0.000 0.216 120 P C 0.685 177.991 177.300 0.010 0.000 1.153 120 P CA 1.319 64.425 63.100 0.009 0.000 0.858 120 P CB 0.036 31.741 31.700 0.009 0.000 0.789 121 N N -0.789 117.918 118.700 0.011 0.000 2.551 121 N HA -0.033 4.708 4.740 0.000 0.000 0.199 121 N C 1.207 176.724 175.510 0.012 0.000 1.277 121 N CA 1.198 54.255 53.050 0.011 0.000 0.870 121 N CB -1.051 37.443 38.487 0.013 0.000 1.028 121 N HN 0.225 nan 8.380 nan 0.000 0.452 122 G N -0.973 107.834 108.800 0.011 0.000 2.205 122 G HA2 -0.299 3.661 3.960 0.000 0.000 0.261 122 G HA3 -0.299 3.661 3.960 0.000 0.000 0.261 122 G C 0.140 175.047 174.900 0.012 0.000 0.980 122 G CA 0.708 45.814 45.100 0.011 0.000 0.632 122 G HN 0.682 nan 8.290 nan 0.000 0.533 123 T N 0.735 115.298 114.554 0.015 0.000 2.922 123 T HA 0.606 4.956 4.350 0.000 0.000 0.285 123 T C 0.611 175.322 174.700 0.019 0.000 1.005 123 T CA -0.654 61.457 62.100 0.018 0.000 1.061 123 T CB 0.445 69.326 68.868 0.023 0.000 1.007 123 T HN 0.462 nan 8.240 nan 0.000 0.502 124 L N 4.462 125.697 121.223 0.019 0.000 2.416 124 L HA 0.380 4.720 4.340 0.000 0.000 0.272 124 L C 0.628 177.516 176.870 0.029 0.000 1.161 124 L CA -0.063 54.787 54.840 0.017 0.000 0.845 124 L CB -0.130 41.933 42.059 0.006 0.000 1.119 124 L HN 0.575 nan 8.230 nan 0.000 0.464 125 N N 2.820 121.537 118.700 0.029 0.000 2.501 125 N HA 0.476 5.216 4.740 0.000 0.000 0.245 125 N C -1.157 174.384 175.510 0.052 0.000 0.974 125 N CA -0.169 52.905 53.050 0.041 0.000 0.941 125 N CB 0.416 38.924 38.487 0.034 0.000 1.122 125 N HN 0.503 nan 8.380 nan 0.000 0.507 126 I N 4.156 124.771 120.570 0.075 0.000 2.330 126 I HA 0.351 4.521 4.170 0.000 0.000 0.289 126 I C -1.871 174.321 176.117 0.125 0.000 1.001 126 I CA -2.072 59.292 61.300 0.107 0.000 1.193 126 I CB 1.384 39.480 38.000 0.160 0.000 1.345 126 I HN 0.326 nan 8.210 nan 0.000 0.461 127 P HA 0.056 nan 4.420 nan 0.000 0.264 127 P C 0.847 178.233 177.300 0.143 0.000 1.193 127 P CA 0.085 63.254 63.100 0.115 0.000 0.763 127 P CB 0.600 32.364 31.700 0.108 0.000 0.810 128 T N 1.906 116.532 114.554 0.119 0.000 2.737 128 T HA -0.162 4.188 4.350 0.000 0.000 0.269 128 T C 1.951 176.726 174.700 0.126 0.000 1.040 128 T CA 1.942 64.110 62.100 0.114 0.000 1.142 128 T CB -0.719 68.199 68.868 0.083 0.000 0.861 128 T HN 0.653 nan 8.240 nan 0.000 0.456 129 G N 0.682 109.559 108.800 0.128 0.000 2.509 129 G HA2 -0.069 3.891 3.960 0.000 0.000 0.218 129 G HA3 -0.069 3.891 3.960 0.000 0.000 0.218 129 G C 1.356 176.410 174.900 0.257 0.000 1.124 129 G CA 0.160 45.346 45.100 0.145 0.000 0.776 129 G HN 0.360 nan 8.290 nan 0.000 0.547 130 L N 0.144 121.532 121.223 0.274 0.000 2.201 130 L HA 0.203 4.543 4.340 0.000 0.000 0.212 130 L C 2.377 179.580 176.870 0.556 0.000 1.105 130 L CA 0.910 56.003 54.840 0.422 0.000 0.775 130 L CB -0.118 42.151 42.059 0.351 0.000 0.913 130 L HN 0.195 nan 8.230 nan 0.000 0.440 131 L N -1.373 120.018 121.223 0.280 0.000 2.354 131 L HA -0.021 4.319 4.340 0.000 0.000 0.212 131 L C 1.988 178.775 176.870 -0.138 0.000 1.091 131 L CA 1.499 56.253 54.840 -0.143 0.000 0.828 131 L CB -0.326 41.566 42.059 -0.278 0.000 0.973 131 L HN 0.488 nan 8.230 nan 0.000 0.461 132 T N -3.866 110.699 114.554 0.018 0.000 3.037 132 T HA -0.109 4.241 4.350 0.000 0.000 0.251 132 T C 1.829 176.534 174.700 0.009 0.000 1.079 132 T CA 0.396 62.485 62.100 -0.017 0.000 1.067 132 T CB -0.590 68.283 68.868 0.009 0.000 0.948 132 T HN 0.447 nan 8.240 nan 0.000 0.496 133 Y N 1.789 122.089 120.300 0.001 0.000 2.384 133 Y HA 0.203 4.753 4.550 0.000 0.000 0.289 133 Y C -1.118 174.798 175.900 0.026 0.000 1.152 133 Y CA -0.116 57.996 58.100 0.020 0.000 1.258 133 Y CB -2.068 36.475 38.460 0.139 0.000 0.979 133 Y HN 0.242 nan 8.280 nan 0.000 0.549 134 P HA -0.171 nan 4.420 nan 0.000 0.218 134 P C 1.647 178.832 177.300 -0.192 0.000 1.148 134 P CA 2.637 65.414 63.100 -0.538 0.000 0.822 134 P CB -0.119 31.308 31.700 -0.455 0.000 0.784 135 A N -0.866 121.886 122.820 -0.114 0.000 1.929 135 A HA -0.113 4.207 4.320 0.000 0.000 0.216 135 A C 2.166 179.755 177.584 0.007 0.000 1.176 135 A CA 0.937 52.947 52.037 -0.045 0.000 0.628 135 A CB -1.534 17.433 19.000 -0.056 0.000 0.816 135 A HN 0.120 nan 8.150 nan 0.000 0.444 136 L N -0.928 120.316 121.223 0.036 0.000 2.017 136 L HA -0.200 4.140 4.340 0.000 0.000 0.208 136 L C 2.681 179.667 176.870 0.193 0.000 1.073 136 L CA 2.287 57.169 54.840 0.070 0.000 0.745 136 L CB -0.295 41.739 42.059 -0.041 0.000 0.894 136 L HN 0.625 nan 8.230 nan 0.000 0.432 137 M N -0.578 119.190 119.600 0.279 0.000 2.108 137 M HA -0.219 4.261 4.480 0.000 0.000 0.261 137 M C 2.217 178.620 176.300 0.171 0.000 1.066 137 M CA 2.098 57.560 55.300 0.269 0.000 1.107 137 M CB -0.174 32.484 32.600 0.097 0.000 1.356 137 M HN 0.288 nan 8.290 nan 0.000 0.406 138 A N 0.070 122.946 122.820 0.094 0.000 1.940 138 A HA -0.073 4.247 4.320 0.000 0.000 0.219 138 A C 2.276 179.906 177.584 0.077 0.000 1.176 138 A CA 1.913 54.000 52.037 0.083 0.000 0.631 138 A CB -1.690 17.341 19.000 0.052 0.000 0.814 138 A HN 0.673 nan 8.150 nan 0.000 0.446 139 G N -0.319 108.516 108.800 0.057 0.000 2.394 139 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 139 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 139 G C 1.136 176.064 174.900 0.046 0.000 1.165 139 G CA 1.053 46.144 45.100 -0.015 0.000 0.784 139 G HN 0.458 nan 8.290 nan 0.000 0.535 140 D N 0.939 121.467 120.400 0.213 0.000 2.133 140 D HA -0.149 4.491 4.640 0.000 0.000 0.192 140 D C 2.510 179.041 176.300 0.385 0.000 1.001 140 D CA 0.896 55.125 54.000 0.381 0.000 0.844 140 D CB -0.216 40.861 40.800 0.461 0.000 0.944 140 D HN 0.375 nan 8.370 nan 0.000 0.447 141 I N 0.474 121.218 120.570 0.291 0.000 2.090 141 I HA -0.259 3.911 4.170 0.000 0.000 0.236 141 I C 2.160 178.389 176.117 0.187 0.000 1.064 141 I CA 0.595 62.047 61.300 0.253 0.000 1.324 141 I CB -0.247 37.866 38.000 0.187 0.000 1.044 141 I HN -0.010 nan 8.210 nan 0.000 0.399 142 L N 0.380 121.655 121.223 0.086 0.000 2.349 142 L HA -0.176 4.164 4.340 0.000 0.000 0.220 142 L C 2.250 179.023 176.870 -0.161 0.000 1.130 142 L CA 1.493 56.334 54.840 0.003 0.000 0.791 142 L CB -1.222 40.832 42.059 -0.007 0.000 0.918 142 L HN 0.316 nan 8.230 nan 0.000 0.444 143 L N -2.129 118.951 121.223 -0.239 0.000 2.201 143 L HA -0.213 4.127 4.340 0.000 0.000 0.212 143 L C 1.523 177.919 176.870 -0.790 0.000 1.105 143 L CA 1.015 55.490 54.840 -0.609 0.000 0.775 143 L CB -0.084 41.483 42.059 -0.819 0.000 0.913 143 L HN 0.278 nan 8.230 nan 0.000 0.440 144 Y N -1.847 118.322 120.300 -0.219 0.000 2.467 144 Y HA 0.143 4.693 4.550 0.000 0.000 0.250 144 Y C 0.679 176.510 175.900 -0.116 0.000 1.155 144 Y CA -0.863 57.076 58.100 -0.268 0.000 1.249 144 Y CB 0.186 38.387 38.460 -0.431 0.000 1.146 144 Y HN 0.041 nan 8.280 nan 0.000 0.524 145 Q N 0.411 120.235 119.800 0.039 0.000 2.416 145 Q HA -0.189 4.151 4.340 0.000 0.000 0.319 145 Q C -2.537 173.531 176.000 0.113 0.000 1.318 145 Q CA 0.526 56.375 55.803 0.076 0.000 0.915 145 Q CB -1.548 27.223 28.738 0.055 0.000 1.184 145 Q HN 0.366 nan 8.270 nan 0.000 0.444 146 P HA 0.090 nan 4.420 nan 0.000 0.274 146 P C 0.427 177.800 177.300 0.122 0.000 1.237 146 P CA -0.252 62.943 63.100 0.159 0.000 0.793 146 P CB 0.804 32.615 31.700 0.185 0.000 0.977 147 D N 0.374 120.840 120.400 0.108 0.000 2.137 147 D HA 0.009 4.649 4.640 0.000 0.000 0.202 147 D C 0.880 177.224 176.300 0.074 0.000 0.970 147 D CA 1.470 55.520 54.000 0.083 0.000 0.837 147 D CB 0.165 41.007 40.800 0.069 0.000 0.981 147 D HN 0.376 nan 8.370 nan 0.000 0.475 148 I N -1.691 118.920 120.570 0.069 0.000 2.828 148 I HA 0.438 4.608 4.170 0.000 0.000 0.302 148 I C -0.901 175.238 176.117 0.038 0.000 1.101 148 I CA -1.093 60.232 61.300 0.042 0.000 1.031 148 I CB 2.050 40.054 38.000 0.006 0.000 1.231 148 I HN -0.392 nan 8.210 nan 0.000 0.427 149 V N 5.615 125.532 119.914 0.006 0.000 2.340 149 V HA 0.362 4.482 4.120 0.000 0.000 0.277 149 V C -2.364 173.654 176.094 -0.127 0.000 1.017 149 V CA -1.127 61.167 62.300 -0.010 0.000 0.820 149 V CB 1.511 33.366 31.823 0.054 0.000 1.028 149 V HN 0.649 nan 8.190 nan 0.000 0.436 150 P HA 0.363 nan 4.420 nan 0.000 0.281 150 P C -0.648 176.525 177.300 -0.211 0.000 1.286 150 P CA 0.165 63.140 63.100 -0.208 0.000 0.772 150 P CB 1.694 33.303 31.700 -0.152 0.000 0.862 151 V N 0.809 120.548 119.914 -0.292 0.000 3.181 151 V HA 0.863 4.983 4.120 0.000 0.000 0.307 151 V C 0.157 176.169 176.094 -0.136 0.000 1.310 151 V CA -1.130 61.066 62.300 -0.173 0.000 1.067 151 V CB 1.187 32.974 31.823 -0.059 0.000 1.081 151 V HN 0.534 nan 8.190 nan 0.000 0.453 152 G N 0.154 108.945 108.800 -0.016 0.000 2.539 152 G HA2 0.211 4.171 3.960 0.000 0.000 0.258 152 G HA3 0.211 4.171 3.960 0.000 0.000 0.258 152 G C 0.665 175.668 174.900 0.171 0.000 1.202 152 G CA 0.231 45.358 45.100 0.045 0.000 0.851 152 G HN 1.059 nan 8.290 nan 0.000 0.556 153 N N 0.708 119.518 118.700 0.183 0.000 2.132 153 N HA -0.197 4.543 4.740 0.000 0.000 0.191 153 N C 1.667 177.274 175.510 0.162 0.000 1.015 153 N CA 1.855 55.056 53.050 0.250 0.000 0.864 153 N CB -0.121 38.447 38.487 0.136 0.000 1.006 153 N HN 0.705 nan 8.380 nan 0.000 0.430 154 D N -0.129 120.334 120.400 0.104 0.000 2.265 154 D HA -0.181 4.459 4.640 0.000 0.000 0.208 154 D C 0.855 177.164 176.300 0.014 0.000 0.977 154 D CA 0.898 54.925 54.000 0.044 0.000 0.871 154 D CB -0.373 40.458 40.800 0.053 0.000 0.925 154 D HN 0.309 nan 8.370 nan 0.000 0.485 155 Q N 0.345 120.219 119.800 0.123 0.000 2.320 155 Q HA 0.061 4.401 4.340 0.000 0.000 0.201 155 Q C 1.828 177.905 176.000 0.130 0.000 0.910 155 Q CA 0.001 55.891 55.803 0.145 0.000 0.946 155 Q CB 0.412 29.302 28.738 0.254 0.000 1.062 155 Q HN 0.520 nan 8.270 nan 0.000 0.503 156 K N 1.200 121.555 120.400 -0.075 0.000 2.032 156 K HA -0.231 4.089 4.320 0.000 0.000 0.209 156 K C 1.898 178.330 176.600 -0.280 0.000 1.048 156 K CA 1.512 57.484 56.287 -0.524 0.000 0.927 156 K CB 0.133 32.227 32.500 -0.676 0.000 0.712 156 K HN 0.122 nan 8.250 nan 0.000 0.441 157 Q N -0.345 119.332 119.800 -0.206 0.000 2.124 157 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 157 Q C 1.792 177.785 176.000 -0.012 0.000 0.977 157 Q CA 1.786 57.510 55.803 -0.131 0.000 0.850 157 Q CB -0.066 28.583 28.738 -0.148 0.000 0.901 157 Q HN 0.610 nan 8.270 nan 0.000 0.429 158 H N -0.736 118.331 119.070 -0.006 0.000 2.353 158 H HA -0.124 4.432 4.556 0.000 0.000 0.300 158 H C 1.948 177.301 175.328 0.042 0.000 1.090 158 H CA 0.862 56.919 56.048 0.015 0.000 1.327 158 H CB 0.258 30.045 29.762 0.042 0.000 1.383 158 H HN 0.218 nan 8.280 nan 0.000 0.508 159 L N 1.195 122.538 121.223 0.198 0.000 2.131 159 L HA -0.157 4.183 4.340 0.000 0.000 0.210 159 L C 1.968 178.900 176.870 0.102 0.000 1.092 159 L CA 1.606 56.553 54.840 0.179 0.000 0.759 159 L CB -0.747 41.484 42.059 0.287 0.000 0.903 159 L HN 0.454 nan 8.230 nan 0.000 0.435 160 E N -0.441 119.783 120.200 0.040 0.000 2.047 160 E HA -0.228 4.122 4.350 0.000 0.000 0.191 160 E C 2.292 178.918 176.600 0.042 0.000 0.987 160 E CA 0.612 57.024 56.400 0.019 0.000 0.799 160 E CB -0.074 29.611 29.700 -0.025 0.000 0.752 160 E HN 0.359 nan 8.360 nan 0.000 0.449 161 L N 1.158 122.414 121.223 0.055 0.000 2.042 161 L HA -0.201 4.139 4.340 0.000 0.000 0.210 161 L C 2.263 179.168 176.870 0.058 0.000 1.076 161 L CA 1.506 56.376 54.840 0.050 0.000 0.749 161 L CB -0.460 41.631 42.059 0.054 0.000 0.893 161 L HN 0.226 nan 8.230 nan 0.000 0.432 162 T N -0.289 114.312 114.554 0.077 0.000 2.720 162 T HA -0.183 4.167 4.350 0.000 0.000 0.268 162 T C 1.870 176.624 174.700 0.090 0.000 1.037 162 T CA 1.226 63.378 62.100 0.087 0.000 1.144 162 T CB -0.167 68.767 68.868 0.109 0.000 0.864 162 T HN 0.407 nan 8.240 nan 0.000 0.444 163 R N 1.190 121.741 120.500 0.084 0.000 2.115 163 R HA -0.032 4.308 4.340 0.000 0.000 0.230 163 R C 1.928 178.270 176.300 0.069 0.000 1.111 163 R CA 1.143 57.291 56.100 0.079 0.000 0.976 163 R CB -0.420 29.923 30.300 0.070 0.000 0.870 163 R HN 0.428 nan 8.270 nan 0.000 0.445 164 D N 1.101 121.536 120.400 0.058 0.000 2.097 164 D HA -0.109 4.531 4.640 0.000 0.000 0.197 164 D C 1.982 178.320 176.300 0.064 0.000 0.984 164 D CA 0.914 54.944 54.000 0.050 0.000 0.826 164 D CB -0.103 40.719 40.800 0.036 0.000 0.973 164 D HN 0.005 nan 8.370 nan 0.000 0.460 165 L N 1.181 122.448 121.223 0.073 0.000 2.079 165 L HA -0.104 4.236 4.340 0.000 0.000 0.210 165 L C 2.436 179.383 176.870 0.128 0.000 1.081 165 L CA 1.201 56.099 54.840 0.096 0.000 0.752 165 L CB -1.177 40.937 42.059 0.091 0.000 0.896 165 L HN -0.053 nan 8.230 nan 0.000 0.433 166 A N -1.361 121.532 122.820 0.122 0.000 1.877 166 A HA -0.245 4.075 4.320 0.000 0.000 0.216 166 A C 2.239 179.889 177.584 0.110 0.000 1.186 166 A CA 1.591 53.709 52.037 0.136 0.000 0.620 166 A CB -0.454 18.620 19.000 0.123 0.000 0.822 166 A HN 0.528 nan 8.150 nan 0.000 0.443 167 Q N -1.250 118.602 119.800 0.085 0.000 2.172 167 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 167 Q C 2.354 178.393 176.000 0.066 0.000 0.964 167 Q CA 1.255 57.097 55.803 0.065 0.000 0.855 167 Q CB -0.136 28.631 28.738 0.049 0.000 0.918 167 Q HN 0.701 nan 8.270 nan 0.000 0.444 168 R N 0.825 121.372 120.500 0.078 0.000 2.081 168 R HA -0.123 4.217 4.340 0.000 0.000 0.235 168 R C 2.088 178.461 176.300 0.121 0.000 1.131 168 R CA 1.147 57.293 56.100 0.076 0.000 0.960 168 R CB -0.114 30.234 30.300 0.080 0.000 0.856 168 R HN 0.212 nan 8.270 nan 0.000 0.436 169 I N 0.646 121.328 120.570 0.187 0.000 2.163 169 I HA -0.295 3.875 4.170 0.000 0.000 0.240 169 I C 2.747 178.998 176.117 0.224 0.000 1.081 169 I CA 1.495 62.978 61.300 0.304 0.000 1.353 169 I CB -0.560 37.584 38.000 0.239 0.000 1.054 169 I HN 0.402 nan 8.210 nan 0.000 0.407 170 Q N 1.650 121.516 119.800 0.110 0.000 2.112 170 Q HA -0.309 4.031 4.340 0.000 0.000 0.206 170 Q C 2.182 178.208 176.000 0.043 0.000 0.987 170 Q CA 2.268 58.105 55.803 0.057 0.000 0.858 170 Q CB -0.071 28.693 28.738 0.044 0.000 0.905 170 Q HN 0.358 nan 8.270 nan 0.000 0.420 171 K N 0.245 120.665 120.400 0.035 0.000 2.001 171 K HA -0.188 4.132 4.320 0.000 0.000 0.208 171 K C 2.189 178.754 176.600 -0.059 0.000 1.048 171 K CA 1.595 57.877 56.287 -0.008 0.000 0.932 171 K CB -0.113 32.381 32.500 -0.011 0.000 0.715 171 K HN 0.097 nan 8.250 nan 0.000 0.437 172 K N -0.540 119.802 120.400 -0.096 0.000 2.025 172 K HA -0.096 4.224 4.320 0.000 0.000 0.207 172 K C 1.375 177.707 176.600 -0.447 0.000 1.049 172 K CA 1.504 57.595 56.287 -0.327 0.000 0.933 172 K CB -0.013 32.163 32.500 -0.541 0.000 0.714 172 K HN 0.123 nan 8.250 nan 0.000 0.438 173 F N 0.551 120.402 119.950 -0.165 0.000 2.727 173 F HA 0.282 4.809 4.527 0.000 0.000 0.302 173 F C -0.002 175.725 175.800 -0.121 0.000 1.097 173 F CA -0.353 57.540 58.000 -0.179 0.000 1.330 173 F CB 0.401 39.246 39.000 -0.257 0.000 1.084 173 F HN -0.125 nan 8.300 nan 0.000 0.578 174 K N 0.708 121.141 120.400 0.055 0.000 3.096 174 K HA -0.157 4.163 4.320 0.000 0.000 0.266 174 K C -0.614 175.992 176.600 0.010 0.000 1.043 174 K CA 0.125 56.422 56.287 0.018 0.000 0.758 174 K CB -1.664 30.835 32.500 -0.002 0.000 1.260 174 K HN 0.072 nan 8.250 nan 0.000 0.481 175 L N 1.120 122.338 121.223 -0.009 0.000 2.395 175 L HA 0.173 4.513 4.340 0.000 0.000 0.269 175 L C 0.860 177.691 176.870 -0.065 0.000 1.133 175 L CA -0.136 54.646 54.840 -0.097 0.000 0.812 175 L CB 0.964 42.840 42.059 -0.304 0.000 1.125 175 L HN 0.194 nan 8.230 nan 0.000 0.452 176 K N 3.548 123.916 120.400 -0.054 0.000 2.278 176 K HA 0.312 4.632 4.320 0.000 0.000 0.289 176 K C -1.042 175.560 176.600 0.004 0.000 1.080 176 K CA -0.192 56.087 56.287 -0.013 0.000 0.934 176 K CB 0.413 32.912 32.500 -0.001 0.000 1.093 176 K HN 0.253 nan 8.250 nan 0.000 0.459 177 L N 2.096 123.332 121.223 0.022 0.000 2.333 177 L HA 0.531 4.871 4.340 0.000 0.000 0.263 177 L C -0.286 176.622 176.870 0.064 0.000 1.014 177 L CA -0.728 54.148 54.840 0.059 0.000 0.820 177 L CB 2.082 44.185 42.059 0.073 0.000 1.352 177 L HN 0.718 nan 8.230 nan 0.000 0.421 178 R N 2.011 122.560 120.500 0.081 0.000 2.439 178 R HA 0.637 4.977 4.340 0.000 0.000 0.310 178 R C -1.622 174.730 176.300 0.087 0.000 0.955 178 R CA -0.608 55.537 56.100 0.075 0.000 0.853 178 R CB 0.922 31.267 30.300 0.075 0.000 1.171 178 R HN 0.616 nan 8.270 nan 0.000 0.449 179 L N 6.441 127.712 121.223 0.079 0.000 2.360 179 L HA 0.364 4.704 4.340 0.000 0.000 0.276 179 L C -1.657 175.268 176.870 0.091 0.000 1.121 179 L CA -1.896 52.996 54.840 0.086 0.000 0.845 179 L CB 0.876 42.980 42.059 0.075 0.000 1.143 179 L HN 0.502 nan 8.230 nan 0.000 0.452 180 P HA 0.051 nan 4.420 nan 0.000 0.279 180 P C -1.306 176.063 177.300 0.115 0.000 1.239 180 P CA -0.528 62.637 63.100 0.109 0.000 0.789 180 P CB 1.182 32.956 31.700 0.123 0.000 0.933 181 Q N 2.812 122.675 119.800 0.106 0.000 2.278 181 Q HA 0.290 4.630 4.340 0.000 0.000 0.257 181 Q C -1.073 175.011 176.000 0.141 0.000 0.928 181 Q CA -0.851 55.024 55.803 0.119 0.000 0.932 181 Q CB 0.472 29.261 28.738 0.085 0.000 1.221 181 Q HN 0.383 nan 8.270 nan 0.000 0.434 182 F N 4.666 124.638 119.950 0.036 0.000 2.538 182 F HA 0.351 4.878 4.527 0.000 0.000 0.371 182 F C -1.240 174.572 175.800 0.020 0.000 1.087 182 F CA 0.036 58.054 58.000 0.030 0.000 1.250 182 F CB 0.684 39.701 39.000 0.028 0.000 1.110 182 F HN 0.294 nan 8.300 nan 0.000 0.570 183 V N 6.854 126.362 119.914 -0.677 0.000 2.524 183 V HA 0.269 4.389 4.120 0.000 0.000 0.297 183 V C -0.838 174.842 176.094 -0.690 0.000 1.035 183 V CA -0.643 61.361 62.300 -0.493 0.000 0.867 183 V CB 1.591 33.283 31.823 -0.219 0.000 1.004 183 V HN 0.831 nan 8.190 nan 0.000 0.426 184 Q N 3.511 122.997 119.800 -0.523 0.000 2.351 184 Q HA 0.537 4.877 4.340 0.000 0.000 0.273 184 Q C -0.403 175.514 176.000 -0.138 0.000 1.077 184 Q CA -0.855 54.753 55.803 -0.324 0.000 0.843 184 Q CB 2.059 30.720 28.738 -0.129 0.000 1.367 184 Q HN 0.591 nan 8.270 nan 0.000 0.449 185 N N 1.247 119.886 118.700 -0.101 0.000 2.483 185 N HA -0.060 4.680 4.740 0.000 0.000 0.264 185 N C 0.571 176.063 175.510 -0.031 0.000 1.197 185 N CA 0.231 53.241 53.050 -0.067 0.000 0.927 185 N CB 1.037 39.484 38.487 -0.066 0.000 1.065 185 N HN 0.864 nan 8.380 nan 0.000 0.461 186 K N 2.955 123.339 120.400 -0.027 0.000 2.152 186 K HA -0.139 4.181 4.320 0.000 0.000 0.206 186 K C 0.156 176.749 176.600 -0.012 0.000 1.048 186 K CA 1.387 57.666 56.287 -0.013 0.000 0.933 186 K CB 0.226 32.714 32.500 -0.021 0.000 0.721 186 K HN 0.458 nan 8.250 nan 0.000 0.447 187 D N 0.743 121.134 120.400 -0.016 0.000 2.566 187 D HA -0.061 4.579 4.640 0.000 0.000 0.253 187 D C 1.459 177.768 176.300 0.015 0.000 0.992 187 D CA 1.742 55.739 54.000 -0.005 0.000 0.940 187 D CB 0.093 40.888 40.800 -0.009 0.000 1.095 187 D HN 0.426 nan 8.370 nan 0.000 0.480 188 T N 0.121 114.679 114.554 0.007 0.000 3.244 188 T HA 0.009 4.359 4.350 0.000 0.000 0.254 188 T C 1.016 175.722 174.700 0.010 0.000 1.024 188 T CA -0.187 61.922 62.100 0.014 0.000 0.920 188 T CB -0.644 68.228 68.868 0.007 0.000 1.042 188 T HN -0.005 nan 8.240 nan 0.000 0.572 189 N N 1.206 119.915 118.700 0.014 0.000 2.443 189 N HA -0.134 4.606 4.740 0.000 0.000 0.184 189 N C 0.916 176.453 175.510 0.046 0.000 1.037 189 N CA 0.622 53.687 53.050 0.025 0.000 0.896 189 N CB -0.104 38.412 38.487 0.049 0.000 0.959 189 N HN 0.414 nan 8.380 nan 0.000 0.442 190 R N 0.556 121.081 120.500 0.042 0.000 2.855 190 R HA 0.217 4.557 4.340 0.000 0.000 0.261 190 R C -1.209 175.109 176.300 0.031 0.000 1.826 190 R CA -0.587 55.538 56.100 0.042 0.000 1.435 190 R CB 0.216 30.540 30.300 0.040 0.000 1.383 190 R HN 0.044 nan 8.270 nan 0.000 0.583 191 I N 4.215 124.805 120.570 0.034 0.000 2.588 191 I HA 0.125 4.295 4.170 0.000 0.000 0.283 191 I C 0.858 176.967 176.117 -0.013 0.000 1.119 191 I CA 0.152 61.462 61.300 0.017 0.000 1.419 191 I CB 0.684 38.704 38.000 0.033 0.000 1.394 191 I HN 0.445 nan 8.210 nan 0.000 0.562 192 M N 3.934 123.518 119.600 -0.027 0.000 2.471 192 M HA 0.255 4.736 4.480 0.000 0.000 0.309 192 M C 0.229 176.488 176.300 -0.067 0.000 1.186 192 M CA -0.748 54.526 55.300 -0.044 0.000 1.008 192 M CB 0.541 33.118 32.600 -0.039 0.000 1.551 192 M HN 0.425 nan 8.290 nan 0.000 0.477 193 D N 1.396 121.757 120.400 -0.065 0.000 2.425 193 D HA 0.079 4.719 4.640 0.000 0.000 0.247 193 D C 0.860 177.136 176.300 -0.040 0.000 1.147 193 D CA 0.019 53.983 54.000 -0.060 0.000 0.879 193 D CB 0.940 41.726 40.800 -0.023 0.000 1.179 193 D HN 0.518 nan 8.370 nan 0.000 0.456 194 L N 3.801 125.006 121.223 -0.031 0.000 2.275 194 L HA -0.136 4.204 4.340 0.000 0.000 0.215 194 L C 1.927 178.824 176.870 0.045 0.000 1.119 194 L CA 0.539 55.371 54.840 -0.015 0.000 0.790 194 L CB -0.303 41.743 42.059 -0.023 0.000 0.919 194 L HN 0.466 nan 8.230 nan 0.000 0.443 195 F N 0.052 119.960 119.950 -0.070 0.000 2.317 195 F HA 0.085 4.612 4.527 0.000 0.000 0.290 195 F C 0.952 176.725 175.800 -0.045 0.000 1.075 195 F CA 0.423 58.391 58.000 -0.053 0.000 1.380 195 F CB 0.400 39.372 39.000 -0.047 0.000 1.093 195 F HN -0.102 nan 8.300 nan 0.000 0.524 196 D N 1.957 122.206 120.400 -0.252 0.000 2.412 196 D HA 0.250 4.890 4.640 0.000 0.000 0.276 196 D C -2.114 174.097 176.300 -0.149 0.000 1.196 196 D CA -2.500 51.307 54.000 -0.323 0.000 0.905 196 D CB 0.909 41.585 40.800 -0.206 0.000 1.081 196 D HN 0.053 nan 8.370 nan 0.000 0.502 197 P HA -0.116 nan 4.420 nan 0.000 0.234 197 P C 1.003 178.262 177.300 -0.067 0.000 1.162 197 P CA 0.819 63.864 63.100 -0.091 0.000 0.759 197 P CB -0.191 31.452 31.700 -0.095 0.000 0.813 198 T N -4.530 109.981 114.554 -0.071 0.000 3.107 198 T HA 0.124 4.474 4.350 0.000 0.000 0.249 198 T C 0.672 175.352 174.700 -0.034 0.000 1.096 198 T CA -0.093 61.979 62.100 -0.047 0.000 1.012 198 T CB 0.053 68.893 68.868 -0.048 0.000 0.977 198 T HN 0.014 nan 8.240 nan 0.000 0.527 199 K N 1.545 121.924 120.400 -0.036 0.000 2.318 199 K HA 0.458 4.778 4.320 0.000 0.000 0.249 199 K C -0.704 175.881 176.600 -0.025 0.000 0.942 199 K CA -0.829 55.445 56.287 -0.021 0.000 0.808 199 K CB 1.780 34.273 32.500 -0.012 0.000 1.189 199 K HN 0.237 nan 8.250 nan 0.000 0.428 200 K N 2.143 122.533 120.400 -0.017 0.000 2.120 200 K HA 0.191 4.511 4.320 0.000 0.000 0.245 200 K C 0.256 176.819 176.600 -0.062 0.000 1.024 200 K CA -0.476 55.795 56.287 -0.026 0.000 0.906 200 K CB 0.469 32.969 32.500 0.000 0.000 1.051 200 K HN 0.495 nan 8.250 nan 0.000 0.491 201 M N 1.691 121.222 119.600 -0.115 0.000 2.217 201 M HA 0.096 4.576 4.480 0.000 0.000 0.352 201 M C -1.106 174.992 176.300 -0.338 0.000 1.376 201 M CA 0.760 55.897 55.300 -0.271 0.000 1.107 201 M CB 0.310 32.679 32.600 -0.384 0.000 1.723 201 M HN 0.796 nan 8.290 nan 0.000 0.461 202 S N 3.676 119.214 115.700 -0.270 0.000 2.546 202 S HA 0.333 4.803 4.470 0.000 0.000 0.274 202 S C 0.177 174.824 174.600 0.078 0.000 1.121 202 S CA -0.983 57.192 58.200 -0.042 0.000 0.887 202 S CB 2.238 65.460 63.200 0.038 0.000 1.094 202 S HN 0.747 nan 8.310 nan 0.000 0.474 203 K N 1.137 121.712 120.400 0.291 0.000 2.209 203 K HA -0.087 4.233 4.320 0.000 0.000 0.204 203 K C 1.953 178.666 176.600 0.188 0.000 1.048 203 K CA 1.522 57.992 56.287 0.306 0.000 0.940 203 K CB -0.126 32.520 32.500 0.243 0.000 0.729 203 K HN 0.662 nan 8.250 nan 0.000 0.451 204 S N 0.204 115.982 115.700 0.130 0.000 2.489 204 S HA 0.020 4.490 4.470 0.000 0.000 0.228 204 S C 0.765 175.411 174.600 0.077 0.000 0.995 204 S CA -0.232 58.022 58.200 0.091 0.000 0.934 204 S CB 0.027 63.271 63.200 0.073 0.000 0.771 204 S HN -0.055 nan 8.310 nan 0.000 0.522 205 S N 3.193 118.937 115.700 0.073 0.000 2.525 205 S HA 0.102 4.572 4.470 0.000 0.000 0.285 205 S C 1.412 176.048 174.600 0.060 0.000 1.283 205 S CA -0.358 57.875 58.200 0.055 0.000 1.072 205 S CB 0.851 64.071 63.200 0.033 0.000 0.867 205 S HN 0.691 nan 8.310 nan 0.000 0.492 206 K N 3.429 123.854 120.400 0.042 0.000 2.097 206 K HA -0.117 4.203 4.320 0.000 0.000 0.205 206 K C 0.534 177.138 176.600 0.007 0.000 1.050 206 K CA 0.956 57.261 56.287 0.029 0.000 0.938 206 K CB -0.231 32.279 32.500 0.017 0.000 0.718 206 K HN 0.552 nan 8.250 nan 0.000 0.442 207 N N 1.860 120.548 118.700 -0.020 0.000 2.421 207 N HA -0.022 4.718 4.740 0.000 0.000 0.260 207 N C 0.253 175.727 175.510 -0.060 0.000 1.173 207 N CA -0.203 52.788 53.050 -0.098 0.000 0.960 207 N CB 0.496 38.858 38.487 -0.208 0.000 1.273 207 N HN 0.249 nan 8.380 nan 0.000 0.497 208 Q N 1.463 121.252 119.800 -0.019 0.000 2.500 208 Q HA -0.048 4.292 4.340 0.000 0.000 0.213 208 Q C 0.783 176.752 176.000 -0.051 0.000 0.974 208 Q CA 0.602 56.427 55.803 0.036 0.000 0.918 208 Q CB 0.191 29.025 28.738 0.160 0.000 0.980 208 Q HN 0.645 nan 8.270 nan 0.000 0.505 209 N N -0.219 118.426 118.700 -0.092 0.000 2.457 209 N HA -0.056 4.684 4.740 0.000 0.000 0.180 209 N C 1.501 176.972 175.510 -0.065 0.000 1.050 209 N CA 0.994 53.990 53.050 -0.089 0.000 0.906 209 N CB 0.136 38.548 38.487 -0.125 0.000 0.968 209 N HN 0.287 nan 8.380 nan 0.000 0.445 210 G N 0.003 108.771 108.800 -0.053 0.000 2.777 210 G HA2 0.126 4.087 3.960 0.000 0.000 0.211 210 G HA3 0.126 4.087 3.960 0.000 0.000 0.211 210 G C 0.434 175.260 174.900 -0.124 0.000 1.149 210 G CA 0.070 45.169 45.100 -0.002 0.000 0.785 210 G HN 0.036 nan 8.290 nan 0.000 0.536 211 V N 1.297 121.066 119.914 -0.242 0.000 2.483 211 V HA 0.462 4.582 4.120 0.000 0.000 0.295 211 V C -0.393 175.379 176.094 -0.536 0.000 1.035 211 V CA -0.782 61.254 62.300 -0.439 0.000 0.896 211 V CB 2.049 33.497 31.823 -0.625 0.000 0.986 211 V HN 0.084 nan 8.190 nan 0.000 0.447 212 I N 4.785 125.119 120.570 -0.393 0.000 2.330 212 I HA 0.365 4.535 4.170 0.000 0.000 0.286 212 I C -0.832 175.174 176.117 -0.185 0.000 1.025 212 I CA -0.419 60.730 61.300 -0.251 0.000 1.197 212 I CB 0.637 38.574 38.000 -0.105 0.000 1.358 212 I HN 0.516 nan 8.210 nan 0.000 0.467 213 Y N 5.210 125.542 120.300 0.054 0.000 2.304 213 Y HA 0.130 4.680 4.550 0.000 0.000 0.327 213 Y C 0.977 176.890 175.900 0.022 0.000 1.209 213 Y CA -0.682 57.456 58.100 0.062 0.000 1.299 213 Y CB 0.603 39.089 38.460 0.043 0.000 1.249 213 Y HN 0.429 nan 8.280 nan 0.000 0.519 214 L N 1.177 122.504 121.223 0.173 0.000 2.362 214 L HA -0.127 4.213 4.340 0.000 0.000 0.219 214 L C 1.411 178.309 176.870 0.047 0.000 1.134 214 L CA 1.315 56.187 54.840 0.054 0.000 0.807 214 L CB -0.700 41.370 42.059 0.018 0.000 0.927 214 L HN 0.673 nan 8.230 nan 0.000 0.447 215 D N -0.695 119.763 120.400 0.097 0.000 2.103 215 D HA -0.093 4.547 4.640 0.000 0.000 0.199 215 D C 0.376 176.715 176.300 0.065 0.000 0.978 215 D CA 0.574 54.608 54.000 0.057 0.000 0.829 215 D CB -0.106 40.711 40.800 0.029 0.000 0.981 215 D HN 0.175 nan 8.370 nan 0.000 0.464 216 D N 1.829 122.304 120.400 0.125 0.000 2.877 216 D HA -0.058 4.582 4.640 0.000 0.000 0.220 216 D C -2.074 174.254 176.300 0.046 0.000 1.089 216 D CA -0.094 53.967 54.000 0.102 0.000 0.811 216 D CB 0.343 41.213 40.800 0.117 0.000 1.162 216 D HN 0.194 nan 8.370 nan 0.000 0.513 217 P HA 0.001 nan 4.420 nan 0.000 0.274 217 P C 0.879 178.187 177.300 0.013 0.000 1.246 217 P CA -0.625 62.486 63.100 0.018 0.000 0.795 217 P CB 1.136 32.845 31.700 0.016 0.000 1.006 218 K N 1.588 121.992 120.400 0.006 0.000 2.034 218 K HA -0.222 4.098 4.320 0.000 0.000 0.214 218 K C 1.630 178.233 176.600 0.005 0.000 1.051 218 K CA 2.228 58.517 56.287 0.003 0.000 0.931 218 K CB -0.689 31.811 32.500 0.000 0.000 0.715 218 K HN 0.353 nan 8.250 nan 0.000 0.446 219 E N 0.133 120.337 120.200 0.007 0.000 2.160 219 E HA -0.129 4.221 4.350 0.000 0.000 0.195 219 E C 2.005 178.610 176.600 0.009 0.000 0.991 219 E CA 1.146 57.550 56.400 0.007 0.000 0.810 219 E CB -0.158 29.547 29.700 0.007 0.000 0.742 219 E HN 0.104 nan 8.360 nan 0.000 0.466 220 V N 0.139 120.061 119.914 0.014 0.000 2.379 220 V HA -0.198 3.922 4.120 0.000 0.000 0.245 220 V C 2.183 178.283 176.094 0.010 0.000 1.044 220 V CA 1.174 63.484 62.300 0.017 0.000 1.036 220 V CB -0.374 31.470 31.823 0.035 0.000 0.664 220 V HN 0.145 nan 8.190 nan 0.000 0.453 221 V N -0.170 119.749 119.914 0.008 0.000 2.295 221 V HA -0.237 3.883 4.120 0.000 0.000 0.246 221 V C 2.466 178.557 176.094 -0.005 0.000 1.049 221 V CA 1.940 64.238 62.300 -0.003 0.000 1.024 221 V CB -0.538 31.281 31.823 -0.006 0.000 0.648 221 V HN 0.399 nan 8.190 nan 0.000 0.447 222 V N -0.003 119.911 119.914 0.000 0.000 2.282 222 V HA -0.353 3.767 4.120 0.000 0.000 0.249 222 V C 2.460 178.555 176.094 0.003 0.000 1.057 222 V CA 2.604 64.906 62.300 0.003 0.000 1.032 222 V CB -0.682 31.145 31.823 0.006 0.000 0.645 222 V HN 0.581 nan 8.190 nan 0.000 0.447 223 K N 0.051 120.453 120.400 0.003 0.000 2.026 223 K HA -0.216 4.104 4.320 0.000 0.000 0.208 223 K C 2.246 178.845 176.600 -0.001 0.000 1.048 223 K CA 1.672 57.960 56.287 0.002 0.000 0.929 223 K CB -0.133 32.369 32.500 0.002 0.000 0.713 223 K HN 0.409 nan 8.250 nan 0.000 0.439 224 K N 0.259 120.655 120.400 -0.007 0.000 2.097 224 K HA -0.085 4.235 4.320 0.000 0.000 0.206 224 K C 2.057 178.650 176.600 -0.011 0.000 1.049 224 K CA 1.025 57.304 56.287 -0.015 0.000 0.933 224 K CB -0.005 32.475 32.500 -0.033 0.000 0.717 224 K HN 0.174 nan 8.250 nan 0.000 0.442 225 I N 0.952 121.514 120.570 -0.013 0.000 2.333 225 I HA -0.157 4.013 4.170 0.000 0.000 0.246 225 I C 2.410 178.524 176.117 -0.005 0.000 1.106 225 I CA 1.034 62.325 61.300 -0.015 0.000 1.411 225 I CB -0.750 37.239 38.000 -0.017 0.000 1.082 225 I HN 0.099 nan 8.210 nan 0.000 0.420 226 R N 1.952 122.455 120.500 0.004 0.000 2.119 226 R HA -0.215 4.125 4.340 0.000 0.000 0.246 226 R C 1.731 178.042 176.300 0.018 0.000 1.146 226 R CA 1.762 57.870 56.100 0.013 0.000 0.962 226 R CB -0.455 29.853 30.300 0.014 0.000 0.863 226 R HN 0.410 nan 8.270 nan 0.000 0.442 227 Q N -0.188 119.623 119.800 0.019 0.000 2.222 227 Q HA 0.362 4.702 4.340 0.000 0.000 0.206 227 Q C -0.393 175.635 176.000 0.046 0.000 0.877 227 Q CA 0.127 55.950 55.803 0.034 0.000 0.958 227 Q CB 0.881 29.640 28.738 0.036 0.000 1.075 227 Q HN 0.386 nan 8.270 nan 0.000 0.483 228 A N 0.895 123.727 122.820 0.020 0.000 2.540 228 A HA 0.106 4.426 4.320 0.000 0.000 0.239 228 A C 0.286 177.867 177.584 -0.004 0.000 1.061 228 A CA 0.041 52.082 52.037 0.007 0.000 0.758 228 A CB 0.235 19.213 19.000 -0.036 0.000 0.991 228 A HN 0.162 nan 8.150 nan 0.000 0.502 229 T N 2.606 117.151 114.554 -0.015 0.000 2.888 229 T HA 0.377 4.727 4.350 0.000 0.000 0.301 229 T C 1.304 175.952 174.700 -0.086 0.000 1.001 229 T CA 0.684 62.747 62.100 -0.060 0.000 1.147 229 T CB 0.320 69.097 68.868 -0.153 0.000 0.931 229 T HN 0.992 nan 8.240 nan 0.000 0.541 230 T N 0.921 115.438 114.554 -0.062 0.000 1.744 230 T HA 0.679 5.029 4.350 0.000 0.000 0.186 230 T C -0.734 173.948 174.700 -0.030 0.000 0.723 230 T CA -0.270 61.777 62.100 -0.088 0.000 1.264 230 T CB 0.539 69.391 68.868 -0.026 0.000 3.334 230 T HN 0.651 nan 8.240 nan 0.000 0.421 231 D N -0.666 119.787 120.400 0.088 0.000 2.713 231 D HA 0.385 5.025 4.640 0.000 0.000 0.306 231 D C -0.756 175.499 176.300 -0.075 0.000 1.299 231 D CA -0.300 53.676 54.000 -0.040 0.000 0.823 231 D CB 0.601 41.402 40.800 0.002 0.000 1.353 231 D HN 0.567 nan 8.370 nan 0.000 0.447 232 S N -1.096 114.328 115.700 -0.459 0.000 2.526 232 S HA 0.292 4.762 4.470 0.000 0.000 0.245 232 S C -0.355 174.013 174.600 -0.386 0.000 1.103 232 S CA -0.647 57.327 58.200 -0.377 0.000 1.095 232 S CB -0.866 62.136 63.200 -0.330 0.000 0.826 232 S HN 0.358 nan 8.310 nan 0.000 0.468 233 F N 1.393 121.366 119.950 0.039 0.000 2.678 233 F HA 0.390 4.917 4.527 0.000 0.000 0.305 233 F C 0.934 176.725 175.800 -0.015 0.000 1.090 233 F CA -1.538 56.477 58.000 0.025 0.000 1.272 233 F CB -0.927 38.112 39.000 0.064 0.000 1.060 233 F HN 0.360 nan 8.300 nan 0.000 0.576 234 N N 2.046 120.730 118.700 -0.027 0.000 2.684 234 N HA -0.307 4.434 4.740 0.000 0.000 0.284 234 N C -0.576 174.950 175.510 0.026 0.000 1.067 234 N CA 0.553 53.422 53.050 -0.300 0.000 0.791 234 N CB -0.555 37.779 38.487 -0.256 0.000 0.934 234 N HN 0.355 nan 8.380 nan 0.000 0.566 235 K N 2.468 123.051 120.400 0.306 0.000 2.670 235 K HA 0.357 4.677 4.320 0.000 0.000 0.274 235 K C -1.249 175.508 176.600 0.263 0.000 1.068 235 K CA -0.394 56.041 56.287 0.247 0.000 0.967 235 K CB 0.586 33.183 32.500 0.162 0.000 1.297 235 K HN 0.279 nan 8.250 nan 0.000 0.477 236 I N 6.201 126.889 120.570 0.197 0.000 2.347 236 I HA 0.372 4.542 4.170 0.000 0.000 0.294 236 I C 0.246 176.340 176.117 -0.038 0.000 1.090 236 I CA -0.074 61.229 61.300 0.005 0.000 1.314 236 I CB 0.136 38.111 38.000 -0.041 0.000 1.423 236 I HN 0.631 nan 8.210 nan 0.000 0.503 237 R N 4.253 124.673 120.500 -0.133 0.000 2.747 237 R HA 0.527 4.867 4.340 0.000 0.000 0.272 237 R C -1.665 174.500 176.300 -0.226 0.000 1.032 237 R CA -0.919 55.118 56.100 -0.104 0.000 0.896 237 R CB 0.873 31.191 30.300 0.030 0.000 1.253 237 R HN 0.059 nan 8.270 nan 0.000 0.461 238 F N 0.793 120.744 119.950 0.001 0.000 2.334 238 F HA 0.613 5.140 4.527 0.000 0.000 0.365 238 F C 0.199 175.990 175.800 -0.015 0.000 1.124 238 F CA -0.214 57.780 58.000 -0.011 0.000 1.166 238 F CB 1.917 40.916 39.000 -0.001 0.000 1.355 238 F HN 0.768 nan 8.300 nan 0.000 0.532 239 A N 1.618 124.493 122.820 0.093 0.000 3.410 239 A HA 0.343 4.663 4.320 0.000 0.000 0.276 239 A C 1.163 178.763 177.584 0.027 0.000 0.995 239 A CA -0.157 51.908 52.037 0.048 0.000 0.934 239 A CB -0.377 18.624 19.000 0.002 0.000 1.191 239 A HN 0.636 nan 8.150 nan 0.000 0.511 240 S N 0.817 116.546 115.700 0.048 0.000 2.380 240 S HA -0.260 4.210 4.470 0.000 0.000 0.229 240 S C 1.898 176.506 174.600 0.013 0.000 1.043 240 S CA 1.605 59.822 58.200 0.028 0.000 1.038 240 S CB -0.247 62.977 63.200 0.041 0.000 0.872 240 S HN 0.502 nan 8.310 nan 0.000 0.456 241 K N 1.530 121.937 120.400 0.011 0.000 2.147 241 K HA -0.070 4.250 4.320 0.000 0.000 0.205 241 K C 2.096 178.697 176.600 0.001 0.000 1.049 241 K CA 1.848 58.137 56.287 0.003 0.000 0.936 241 K CB -0.583 31.917 32.500 -0.001 0.000 0.722 241 K HN 0.771 nan 8.250 nan 0.000 0.446 242 T N -3.229 111.321 114.554 -0.006 0.000 2.969 242 T HA 0.171 4.521 4.350 0.000 0.000 0.250 242 T C 0.786 175.517 174.700 0.052 0.000 1.021 242 T CA -0.286 61.809 62.100 -0.009 0.000 1.003 242 T CB 0.410 69.218 68.868 -0.100 0.000 1.040 242 T HN 0.051 nan 8.240 nan 0.000 0.492 243 Q N 1.710 121.531 119.800 0.035 0.000 3.075 243 Q HA 0.264 4.604 4.340 0.000 0.000 0.318 243 Q C -2.152 173.842 176.000 -0.009 0.000 0.907 243 Q CA -2.073 53.765 55.803 0.059 0.000 0.882 243 Q CB 2.016 30.785 28.738 0.051 0.000 1.386 243 Q HN 0.253 nan 8.270 nan 0.000 0.408 244 P HA -0.242 nan 4.420 nan 0.000 0.215 244 P C 1.209 178.466 177.300 -0.071 0.000 1.157 244 P CA 1.775 64.855 63.100 -0.035 0.000 0.874 244 P CB 0.289 31.970 31.700 -0.032 0.000 0.790 245 G N 0.453 109.197 108.800 -0.092 0.000 2.524 245 G HA2 -0.257 3.703 3.960 0.000 0.000 0.215 245 G HA3 -0.257 3.703 3.960 0.000 0.000 0.215 245 G C 1.822 176.610 174.900 -0.188 0.000 1.239 245 G CA 1.279 46.300 45.100 -0.131 0.000 0.798 245 G HN 0.299 nan 8.290 nan 0.000 0.557 246 V N 1.004 120.760 119.914 -0.263 0.000 2.380 246 V HA -0.197 3.923 4.120 0.000 0.000 0.251 246 V C 2.890 178.788 176.094 -0.326 0.000 1.063 246 V CA 3.245 65.312 62.300 -0.388 0.000 1.055 246 V CB -0.875 30.628 31.823 -0.535 0.000 0.657 246 V HN 0.432 nan 8.190 nan 0.000 0.455 247 T N 0.267 114.685 114.554 -0.228 0.000 2.777 247 T HA -0.180 4.170 4.350 0.000 0.000 0.266 247 T C 1.825 176.444 174.700 -0.136 0.000 1.040 247 T CA 1.873 63.853 62.100 -0.200 0.000 1.141 247 T CB -0.580 68.250 68.868 -0.063 0.000 0.868 247 T HN 0.750 nan 8.240 nan 0.000 0.444 248 N N 0.586 119.225 118.700 -0.101 0.000 2.084 248 N HA -0.094 4.646 4.740 0.000 0.000 0.190 248 N C 2.057 177.517 175.510 -0.084 0.000 1.030 248 N CA 1.097 54.110 53.050 -0.062 0.000 0.849 248 N CB -0.141 38.308 38.487 -0.063 0.000 1.012 248 N HN 0.337 nan 8.380 nan 0.000 0.423 249 M N 0.269 119.783 119.600 -0.142 0.000 2.149 249 M HA -0.170 4.310 4.480 0.000 0.000 0.261 249 M C 2.106 178.306 176.300 -0.166 0.000 1.064 249 M CA 1.028 56.237 55.300 -0.152 0.000 1.102 249 M CB -0.161 32.315 32.600 -0.206 0.000 1.369 249 M HN 0.229 nan 8.290 nan 0.000 0.408 250 L N -0.097 120.975 121.223 -0.252 0.000 2.093 250 L HA -0.113 4.227 4.340 0.000 0.000 0.208 250 L C 2.298 179.143 176.870 -0.042 0.000 1.085 250 L CA 1.866 56.526 54.840 -0.300 0.000 0.755 250 L CB -0.786 40.846 42.059 -0.712 0.000 0.904 250 L HN 0.214 nan 8.230 nan 0.000 0.435 251 T N -0.384 114.199 114.554 0.048 0.000 2.857 251 T HA -0.059 4.291 4.350 0.000 0.000 0.266 251 T C 1.949 176.705 174.700 0.094 0.000 1.048 251 T CA 1.163 63.369 62.100 0.176 0.000 1.139 251 T CB -0.061 68.899 68.868 0.153 0.000 0.874 251 T HN 0.119 nan 8.240 nan 0.000 0.455 252 I N 1.177 121.770 120.570 0.039 0.000 2.202 252 I HA -0.064 4.106 4.170 0.000 0.000 0.242 252 I C 2.363 178.507 176.117 0.044 0.000 1.091 252 I CA 1.022 62.344 61.300 0.037 0.000 1.368 252 I CB -1.314 36.691 38.000 0.008 0.000 1.058 252 I HN 0.253 nan 8.210 nan 0.000 0.410 253 L N 0.860 122.099 121.223 0.027 0.000 1.989 253 L HA -0.284 4.056 4.340 0.000 0.000 0.211 253 L C 2.745 179.657 176.870 0.071 0.000 1.071 253 L CA 1.865 56.730 54.840 0.041 0.000 0.749 253 L CB -0.366 41.713 42.059 0.033 0.000 0.890 253 L HN 0.258 nan 8.230 nan 0.000 0.431 254 K N -0.384 120.079 120.400 0.105 0.000 2.044 254 K HA -0.237 4.083 4.320 0.000 0.000 0.210 254 K C 1.953 178.601 176.600 0.080 0.000 1.049 254 K CA 1.653 58.010 56.287 0.117 0.000 0.927 254 K CB -0.146 32.462 32.500 0.181 0.000 0.713 254 K HN 0.428 nan 8.250 nan 0.000 0.443 255 A N 1.135 124.002 122.820 0.077 0.000 1.902 255 A HA -0.105 4.215 4.320 0.000 0.000 0.217 255 A C 2.072 179.701 177.584 0.075 0.000 1.181 255 A CA 1.230 53.306 52.037 0.064 0.000 0.623 255 A CB -0.521 18.518 19.000 0.064 0.000 0.818 255 A HN 0.344 nan 8.150 nan 0.000 0.443 256 L N -0.709 120.560 121.223 0.077 0.000 2.376 256 L HA -0.048 4.292 4.340 0.000 0.000 0.219 256 L C 1.998 178.898 176.870 0.050 0.000 1.133 256 L CA 0.440 55.324 54.840 0.073 0.000 0.816 256 L CB -0.337 41.753 42.059 0.052 0.000 0.933 256 L HN 0.362 nan 8.230 nan 0.000 0.449 257 L N -0.706 120.543 121.223 0.043 0.000 2.492 257 L HA -0.089 4.251 4.340 0.000 0.000 0.223 257 L C 2.256 179.140 176.870 0.025 0.000 1.132 257 L CA 0.603 55.459 54.840 0.027 0.000 0.850 257 L CB -0.253 41.819 42.059 0.023 0.000 0.966 257 L HN 0.173 nan 8.230 nan 0.000 0.454 258 K N -0.023 120.397 120.400 0.034 0.000 2.217 258 K HA -0.086 4.234 4.320 0.000 0.000 0.202 258 K C 0.727 177.344 176.600 0.029 0.000 1.051 258 K CA 0.335 56.638 56.287 0.026 0.000 0.952 258 K CB 0.031 32.546 32.500 0.026 0.000 0.736 258 K HN 0.061 nan 8.250 nan 0.000 0.453 259 E N 0.859 121.084 120.200 0.042 0.000 2.413 259 E HA -0.026 4.324 4.350 0.000 0.000 0.263 259 E C -1.888 174.727 176.600 0.024 0.000 1.015 259 E CA -1.418 55.009 56.400 0.044 0.000 0.916 259 E CB 0.783 30.516 29.700 0.054 0.000 0.947 259 E HN -0.150 nan 8.360 nan 0.000 0.440 260 P HA -0.249 nan 4.420 nan 0.000 0.213 260 P C 1.212 178.515 177.300 0.005 0.000 1.176 260 P CA 2.104 65.210 63.100 0.010 0.000 0.919 260 P CB -0.171 31.535 31.700 0.010 0.000 0.791 261 V N -2.080 117.835 119.914 0.002 0.000 2.370 261 V HA -0.228 3.892 4.120 0.000 0.000 0.252 261 V C 1.280 177.371 176.094 -0.004 0.000 1.068 261 V CA 2.173 64.471 62.300 -0.004 0.000 1.061 261 V CB -1.639 30.177 31.823 -0.011 0.000 0.656 261 V HN 0.094 nan 8.190 nan 0.000 0.455 262 N N 0.611 119.310 118.700 -0.001 0.000 2.410 262 N HA 0.074 4.814 4.740 0.000 0.000 0.231 262 N C 1.354 176.859 175.510 -0.007 0.000 1.172 262 N CA 0.549 53.597 53.050 -0.004 0.000 0.849 262 N CB 0.831 39.318 38.487 -0.000 0.000 1.116 262 N HN 0.721 nan 8.380 nan 0.000 0.485 263 Q N 0.575 120.371 119.800 -0.006 0.000 1.990 263 Q HA 0.009 4.349 4.340 0.000 0.000 0.200 263 Q C 1.680 177.672 176.000 -0.013 0.000 0.980 263 Q CA 1.605 57.404 55.803 -0.007 0.000 0.832 263 Q CB -0.216 28.519 28.738 -0.004 0.000 0.897 263 Q HN 0.115 nan 8.270 nan 0.000 0.427 264 S N 1.081 116.773 115.700 -0.012 0.000 2.389 264 S HA -0.226 4.244 4.470 0.000 0.000 0.229 264 S C 1.826 176.410 174.600 -0.026 0.000 1.048 264 S CA 1.882 60.073 58.200 -0.014 0.000 1.117 264 S CB -0.906 62.288 63.200 -0.010 0.000 1.020 264 S HN 0.635 nan 8.310 nan 0.000 0.430 265 L N -0.269 120.934 121.223 -0.032 0.000 2.362 265 L HA 0.084 4.424 4.340 0.000 0.000 0.219 265 L C 2.284 179.102 176.870 -0.088 0.000 1.134 265 L CA 1.620 56.425 54.840 -0.060 0.000 0.807 265 L CB -1.069 40.957 42.059 -0.055 0.000 0.927 265 L HN 0.225 nan 8.230 nan 0.000 0.447 266 T N 0.241 114.760 114.554 -0.058 0.000 2.951 266 T HA -0.052 4.298 4.350 0.000 0.000 0.268 266 T C 1.734 176.400 174.700 -0.058 0.000 1.073 266 T CA 1.490 63.556 62.100 -0.058 0.000 1.134 266 T CB -0.262 68.591 68.868 -0.026 0.000 0.884 266 T HN 0.447 nan 8.240 nan 0.000 0.479 267 N N 1.183 119.858 118.700 -0.043 0.000 2.250 267 N HA -0.048 4.692 4.740 0.000 0.000 0.181 267 N C 1.891 177.379 175.510 -0.036 0.000 1.017 267 N CA 0.852 53.884 53.050 -0.030 0.000 0.866 267 N CB -0.393 38.084 38.487 -0.017 0.000 0.985 267 N HN 0.648 nan 8.380 nan 0.000 0.429 268 Q N 0.167 119.935 119.800 -0.053 0.000 2.230 268 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 268 Q C 1.024 176.955 176.000 -0.115 0.000 0.963 268 Q CA 0.816 56.591 55.803 -0.048 0.000 0.866 268 Q CB 0.137 28.852 28.738 -0.039 0.000 0.931 268 Q HN 0.112 nan 8.270 nan 0.000 0.452 269 L N 0.071 121.134 121.223 -0.266 0.000 2.477 269 L HA 0.299 4.640 4.340 0.000 0.000 0.220 269 L C 1.117 177.841 176.870 -0.243 0.000 1.106 269 L CA 1.300 55.787 54.840 -0.588 0.000 0.851 269 L CB 0.096 41.750 42.059 -0.676 0.000 0.994 269 L HN 0.447 nan 8.230 nan 0.000 0.462 270 G N -0.091 108.651 108.800 -0.096 0.000 2.681 270 G HA2 -0.356 3.604 3.960 0.000 0.000 0.220 270 G HA3 -0.356 3.604 3.960 0.000 0.000 0.220 270 G C 0.489 175.383 174.900 -0.010 0.000 1.353 270 G CA 0.249 45.337 45.100 -0.019 0.000 0.872 270 G HN 0.270 nan 8.290 nan 0.000 0.557 271 N N -0.999 117.713 118.700 0.020 0.000 2.436 271 N HA -0.002 4.738 4.740 0.000 0.000 0.178 271 N C 0.141 175.687 175.510 0.061 0.000 1.026 271 N CA 0.487 53.556 53.050 0.031 0.000 0.880 271 N CB 0.220 38.722 38.487 0.026 0.000 1.061 271 N HN 0.504 nan 8.380 nan 0.000 0.434 272 D N 1.296 121.741 120.400 0.074 0.000 2.393 272 D HA 0.083 4.723 4.640 0.000 0.000 0.232 272 D C 1.231 177.626 176.300 0.158 0.000 1.192 272 D CA -0.121 53.946 54.000 0.112 0.000 0.882 272 D CB 0.789 41.646 40.800 0.095 0.000 1.038 272 D HN 0.250 nan 8.370 nan 0.000 0.499 273 L N 2.690 124.046 121.223 0.222 0.000 2.093 273 L HA -0.084 4.256 4.340 0.000 0.000 0.208 273 L C 2.089 179.212 176.870 0.422 0.000 1.085 273 L CA 0.822 55.852 54.840 0.317 0.000 0.755 273 L CB -0.107 42.187 42.059 0.391 0.000 0.904 273 L HN 0.425 nan 8.230 nan 0.000 0.435 274 E N 0.251 120.656 120.200 0.342 0.000 2.106 274 E HA -0.188 4.162 4.350 0.000 0.000 0.192 274 E C 2.297 179.035 176.600 0.230 0.000 0.984 274 E CA 1.032 57.605 56.400 0.288 0.000 0.806 274 E CB -0.069 29.775 29.700 0.239 0.000 0.750 274 E HN 0.486 nan 8.360 nan 0.000 0.458 275 A N 0.931 123.859 122.820 0.180 0.000 1.858 275 A HA -0.229 4.091 4.320 0.000 0.000 0.216 275 A C 2.043 179.675 177.584 0.079 0.000 1.190 275 A CA 1.480 53.584 52.037 0.112 0.000 0.617 275 A CB -0.977 18.077 19.000 0.090 0.000 0.827 275 A HN 0.430 nan 8.150 nan 0.000 0.443 276 Y N -0.731 119.533 120.300 -0.060 0.000 2.207 276 Y HA -0.230 4.320 4.550 0.000 0.000 0.287 276 Y C 1.568 177.300 175.900 -0.279 0.000 1.156 276 Y CA 2.029 59.993 58.100 -0.227 0.000 1.182 276 Y CB -0.273 37.938 38.460 -0.415 0.000 0.979 276 Y HN 0.259 nan 8.280 nan 0.000 0.521 277 F N 0.001 120.061 119.950 0.185 0.000 2.797 277 F HA 0.014 4.541 4.527 0.000 0.000 0.302 277 F C 2.499 178.315 175.800 0.027 0.000 1.130 277 F CA 0.564 58.627 58.000 0.106 0.000 1.387 277 F CB -0.693 38.402 39.000 0.158 0.000 1.107 277 F HN 0.140 nan 8.300 nan 0.000 0.577 278 S N -0.460 115.318 115.700 0.129 0.000 2.365 278 S HA -0.244 4.226 4.470 0.000 0.000 0.225 278 S C 1.936 176.561 174.600 0.042 0.000 1.039 278 S CA 1.908 60.156 58.200 0.081 0.000 1.033 278 S CB -1.302 61.922 63.200 0.040 0.000 0.887 278 S HN 0.437 nan 8.310 nan 0.000 0.447 279 T N -2.030 112.511 114.554 -0.021 0.000 3.163 279 T HA 0.467 4.817 4.350 0.000 0.000 0.252 279 T C 0.137 174.825 174.700 -0.021 0.000 1.056 279 T CA -0.543 61.536 62.100 -0.035 0.000 0.947 279 T CB -0.015 68.805 68.868 -0.079 0.000 1.016 279 T HN 0.122 nan 8.240 nan 0.000 0.554 280 K N 1.880 122.306 120.400 0.044 0.000 2.245 280 K HA 0.688 5.008 4.320 0.000 0.000 0.234 280 K C 0.192 176.879 176.600 0.145 0.000 1.021 280 K CA -0.695 55.657 56.287 0.108 0.000 0.898 280 K CB 1.636 34.273 32.500 0.229 0.000 1.163 280 K HN 0.297 nan 8.250 nan 0.000 0.459 281 S N -0.879 114.907 115.700 0.144 0.000 2.722 281 S HA 0.295 4.765 4.470 0.000 0.000 0.292 281 S C 0.861 175.596 174.600 0.226 0.000 1.135 281 S CA -0.590 57.672 58.200 0.103 0.000 1.003 281 S CB 0.250 63.476 63.200 0.043 0.000 1.067 281 S HN 0.595 nan 8.310 nan 0.000 0.546 282 Y N -0.259 120.042 120.300 0.002 0.000 2.274 282 Y HA -0.114 4.436 4.550 0.000 0.000 0.290 282 Y C 2.184 178.071 175.900 -0.020 0.000 1.145 282 Y CA 0.631 58.707 58.100 -0.039 0.000 1.203 282 Y CB -0.124 38.308 38.460 -0.046 0.000 0.984 282 Y HN 0.572 nan 8.280 nan 0.000 0.533 283 L N 0.102 121.427 121.223 0.171 0.000 2.083 283 L HA -0.255 4.085 4.340 0.000 0.000 0.209 283 L C 1.667 178.610 176.870 0.121 0.000 1.083 283 L CA 1.332 56.238 54.840 0.110 0.000 0.752 283 L CB -0.323 41.783 42.059 0.079 0.000 0.899 283 L HN 0.211 nan 8.230 nan 0.000 0.433 284 D N -0.172 120.329 120.400 0.169 0.000 2.144 284 D HA -0.225 4.415 4.640 0.000 0.000 0.199 284 D C 2.205 178.690 176.300 0.308 0.000 0.984 284 D CA 1.034 55.183 54.000 0.248 0.000 0.834 284 D CB -0.088 40.905 40.800 0.322 0.000 0.955 284 D HN 0.352 nan 8.370 nan 0.000 0.465 285 L N 0.681 122.002 121.223 0.163 0.000 2.005 285 L HA -0.183 4.157 4.340 0.000 0.000 0.207 285 L C 2.262 179.117 176.870 -0.024 0.000 1.072 285 L CA 1.379 56.159 54.840 -0.101 0.000 0.744 285 L CB -0.058 41.784 42.059 -0.362 0.000 0.895 285 L HN -0.037 nan 8.230 nan 0.000 0.433 286 K N -0.163 120.232 120.400 -0.008 0.000 2.063 286 K HA -0.205 4.116 4.320 0.000 0.000 0.208 286 K C 1.715 178.333 176.600 0.031 0.000 1.048 286 K CA 1.993 58.278 56.287 -0.003 0.000 0.928 286 K CB -0.378 32.127 32.500 0.008 0.000 0.713 286 K HN 0.516 nan 8.250 nan 0.000 0.442 287 N N 0.614 119.354 118.700 0.067 0.000 2.069 287 N HA -0.179 4.561 4.740 0.000 0.000 0.191 287 N C 1.937 177.492 175.510 0.074 0.000 1.031 287 N CA 0.992 54.085 53.050 0.072 0.000 0.852 287 N CB -0.151 38.393 38.487 0.095 0.000 1.018 287 N HN 0.194 nan 8.380 nan 0.000 0.423 288 A N 1.104 123.993 122.820 0.115 0.000 1.898 288 A HA -0.066 4.254 4.320 0.000 0.000 0.216 288 A C 2.120 179.741 177.584 0.061 0.000 1.181 288 A CA 0.818 52.918 52.037 0.105 0.000 0.620 288 A CB -0.581 18.538 19.000 0.199 0.000 0.819 288 A HN 0.238 nan 8.150 nan 0.000 0.442 289 L N -0.149 121.100 121.223 0.044 0.000 2.046 289 L HA -0.093 4.247 4.340 0.000 0.000 0.208 289 L C 2.358 179.231 176.870 0.005 0.000 1.077 289 L CA 2.780 57.625 54.840 0.009 0.000 0.747 289 L CB -1.103 40.939 42.059 -0.027 0.000 0.896 289 L HN 0.345 nan 8.230 nan 0.000 0.432 290 T N -0.702 113.857 114.554 0.009 0.000 2.746 290 T HA -0.222 4.128 4.350 0.000 0.000 0.267 290 T C 1.758 176.461 174.700 0.005 0.000 1.039 290 T CA 1.667 63.769 62.100 0.005 0.000 1.142 290 T CB -0.181 68.694 68.868 0.010 0.000 0.866 290 T HN 0.496 nan 8.240 nan 0.000 0.444 291 E N 0.622 120.830 120.200 0.013 0.000 2.106 291 E HA -0.088 4.262 4.350 0.000 0.000 0.192 291 E C 2.356 178.956 176.600 0.000 0.000 0.984 291 E CA 0.903 57.307 56.400 0.008 0.000 0.806 291 E CB -0.143 29.566 29.700 0.014 0.000 0.750 291 E HN 0.479 nan 8.360 nan 0.000 0.458 292 A N 0.197 123.018 122.820 0.003 0.000 1.898 292 A HA -0.125 4.195 4.320 0.000 0.000 0.216 292 A C 2.351 179.927 177.584 -0.013 0.000 1.181 292 A CA 1.828 53.864 52.037 -0.002 0.000 0.620 292 A CB -0.788 18.218 19.000 0.009 0.000 0.819 292 A HN 0.293 nan 8.150 nan 0.000 0.442 293 T N -0.234 114.311 114.554 -0.015 0.000 2.701 293 T HA -0.116 4.234 4.350 0.000 0.000 0.263 293 T C 1.909 176.585 174.700 -0.040 0.000 1.040 293 T CA 1.594 63.675 62.100 -0.030 0.000 1.147 293 T CB -0.556 68.297 68.868 -0.024 0.000 0.865 293 T HN 0.120 nan 8.240 nan 0.000 0.426 294 V N 2.622 122.520 119.914 -0.026 0.000 2.282 294 V HA -0.230 3.890 4.120 0.000 0.000 0.249 294 V C 2.459 178.534 176.094 -0.032 0.000 1.057 294 V CA 1.764 64.049 62.300 -0.024 0.000 1.032 294 V CB -0.782 31.034 31.823 -0.013 0.000 0.645 294 V HN 0.422 nan 8.190 nan 0.000 0.447 295 N N -0.211 118.473 118.700 -0.027 0.000 2.137 295 N HA -0.174 4.566 4.740 0.000 0.000 0.190 295 N C 1.526 177.008 175.510 -0.046 0.000 1.017 295 N CA 1.499 54.531 53.050 -0.029 0.000 0.859 295 N CB -0.415 38.061 38.487 -0.020 0.000 1.002 295 N HN 0.474 nan 8.380 nan 0.000 0.428 296 L N -0.276 120.906 121.223 -0.068 0.000 2.102 296 L HA 0.080 4.420 4.340 0.000 0.000 0.202 296 L C 1.642 178.428 176.870 -0.140 0.000 1.076 296 L CA 0.918 55.688 54.840 -0.116 0.000 0.761 296 L CB -0.444 41.514 42.059 -0.168 0.000 0.921 296 L HN -0.054 nan 8.230 nan 0.000 0.444 297 L N -0.711 120.438 121.223 -0.122 0.000 2.042 297 L HA -0.180 4.160 4.340 0.000 0.000 0.210 297 L C 2.475 179.302 176.870 -0.072 0.000 1.076 297 L CA 1.463 56.240 54.840 -0.105 0.000 0.749 297 L CB -1.107 40.912 42.059 -0.068 0.000 0.893 297 L HN 0.099 nan 8.230 nan 0.000 0.432 298 V N -0.090 119.792 119.914 -0.053 0.000 2.515 298 V HA -0.240 3.880 4.120 0.000 0.000 0.250 298 V C 2.309 178.380 176.094 -0.040 0.000 1.058 298 V CA 1.729 64.007 62.300 -0.037 0.000 1.064 298 V CB -0.726 31.081 31.823 -0.025 0.000 0.675 298 V HN 0.633 nan 8.190 nan 0.000 0.461 299 N N 0.105 118.774 118.700 -0.051 0.000 2.300 299 N HA -0.104 4.636 4.740 0.000 0.000 0.179 299 N C 1.737 177.215 175.510 -0.054 0.000 1.016 299 N CA 1.012 54.035 53.050 -0.046 0.000 0.876 299 N CB 0.179 38.639 38.487 -0.045 0.000 0.979 299 N HN 0.330 nan 8.380 nan 0.000 0.432 300 I N 1.535 122.057 120.570 -0.080 0.000 2.339 300 I HA -0.111 4.059 4.170 0.000 0.000 0.245 300 I C 2.163 178.245 176.117 -0.059 0.000 1.096 300 I CA 0.896 62.147 61.300 -0.082 0.000 1.408 300 I CB -1.287 36.633 38.000 -0.134 0.000 1.092 300 I HN 0.185 nan 8.210 nan 0.000 0.423 301 Q N 0.037 119.805 119.800 -0.054 0.000 2.368 301 Q HA -0.190 4.150 4.340 0.000 0.000 0.210 301 Q C 2.304 178.288 176.000 -0.027 0.000 0.982 301 Q CA 0.987 56.767 55.803 -0.037 0.000 0.884 301 Q CB 0.015 28.736 28.738 -0.028 0.000 0.933 301 Q HN 0.323 nan 8.270 nan 0.000 0.460 302 R N 1.171 121.654 120.500 -0.028 0.000 2.052 302 R HA -0.044 4.296 4.340 0.000 0.000 0.224 302 R C 1.634 177.924 176.300 -0.017 0.000 1.149 302 R CA 1.235 57.324 56.100 -0.018 0.000 0.962 302 R CB 0.094 30.383 30.300 -0.018 0.000 0.856 302 R HN 0.102 nan 8.270 nan 0.000 0.433 303 K N 0.294 120.682 120.400 -0.021 0.000 2.211 303 K HA -0.110 4.210 4.320 0.000 0.000 0.203 303 K C 2.176 178.761 176.600 -0.024 0.000 1.050 303 K CA 0.930 57.206 56.287 -0.018 0.000 0.945 303 K CB -0.150 32.339 32.500 -0.017 0.000 0.732 303 K HN 0.113 nan 8.250 nan 0.000 0.451 304 R N 1.493 121.971 120.500 -0.035 0.000 2.152 304 R HA -0.172 4.168 4.340 0.000 0.000 0.232 304 R C 1.857 178.132 176.300 -0.042 0.000 1.117 304 R CA 1.413 57.481 56.100 -0.054 0.000 0.981 304 R CB 0.097 30.358 30.300 -0.064 0.000 0.870 304 R HN 0.054 nan 8.270 nan 0.000 0.451 305 E N 0.763 120.952 120.200 -0.017 0.000 2.170 305 E HA -0.139 4.211 4.350 0.000 0.000 0.191 305 E C 0.730 177.340 176.600 0.017 0.000 0.981 305 E CA 0.972 57.375 56.400 0.005 0.000 0.830 305 E CB 0.212 29.916 29.700 0.007 0.000 0.775 305 E HN 0.548 nan 8.360 nan 0.000 0.470 306 Q N 0.563 120.368 119.800 0.008 0.000 2.297 306 Q HA 0.196 4.536 4.340 0.000 0.000 0.265 306 Q C -0.463 175.549 176.000 0.019 0.000 0.904 306 Q CA 0.011 55.823 55.803 0.016 0.000 0.969 306 Q CB -0.069 28.675 28.738 0.010 0.000 1.115 306 Q HN 0.197 nan 8.270 nan 0.000 0.433 307 I N 1.864 122.448 120.570 0.023 0.000 2.439 307 I HA 0.203 4.373 4.170 0.000 0.000 0.285 307 I C -0.017 176.150 176.117 0.082 0.000 1.021 307 I CA -0.924 60.393 61.300 0.028 0.000 1.091 307 I CB 2.048 40.037 38.000 -0.017 0.000 1.242 307 I HN 0.244 nan 8.210 nan 0.000 0.439 308 S N 5.304 121.067 115.700 0.105 0.000 2.614 308 S HA 0.330 4.800 4.470 0.000 0.000 0.265 308 S C 1.093 175.842 174.600 0.249 0.000 1.303 308 S CA -0.515 57.776 58.200 0.153 0.000 1.000 308 S CB 1.691 64.953 63.200 0.102 0.000 0.935 308 S HN 0.748 nan 8.310 nan 0.000 0.551 309 R N 0.590 121.244 120.500 0.257 0.000 2.096 309 R HA -0.095 4.245 4.340 0.000 0.000 0.235 309 R C 2.090 178.522 176.300 0.221 0.000 1.127 309 R CA 1.764 58.023 56.100 0.266 0.000 0.968 309 R CB -0.298 29.978 30.300 -0.041 0.000 0.861 309 R HN 0.873 nan 8.270 nan 0.000 0.440 310 E N -0.208 120.084 120.200 0.154 0.000 2.106 310 E HA -0.223 4.127 4.350 0.000 0.000 0.192 310 E C 2.033 178.756 176.600 0.205 0.000 0.984 310 E CA 0.973 57.478 56.400 0.174 0.000 0.806 310 E CB 0.074 29.841 29.700 0.111 0.000 0.750 310 E HN 0.404 nan 8.360 nan 0.000 0.458 311 Q N 0.186 120.083 119.800 0.161 0.000 2.096 311 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 311 Q C 2.192 178.274 176.000 0.136 0.000 0.982 311 Q CA 1.345 57.222 55.803 0.124 0.000 0.850 311 Q CB 0.161 28.956 28.738 0.094 0.000 0.901 311 Q HN 0.113 nan 8.270 nan 0.000 0.422 312 V N 0.042 120.073 119.914 0.194 0.000 2.307 312 V HA -0.229 3.891 4.120 0.000 0.000 0.245 312 V C 1.830 178.048 176.094 0.208 0.000 1.045 312 V CA 1.744 64.162 62.300 0.197 0.000 1.024 312 V CB -0.638 31.374 31.823 0.315 0.000 0.651 312 V HN 0.382 nan 8.190 nan 0.000 0.449 313 F N 1.852 121.871 119.950 0.114 0.000 2.069 313 F HA -0.215 4.312 4.527 0.000 0.000 0.298 313 F C 2.187 178.028 175.800 0.069 0.000 1.113 313 F CA 2.276 60.327 58.000 0.084 0.000 1.214 313 F CB -0.703 38.334 39.000 0.062 0.000 0.978 313 F HN 0.222 nan 8.300 nan 0.000 0.474 314 N N -0.677 118.050 118.700 0.045 0.000 2.069 314 N HA -0.290 4.450 4.740 0.000 0.000 0.191 314 N C 2.162 177.622 175.510 -0.084 0.000 1.031 314 N CA 1.454 54.471 53.050 -0.056 0.000 0.852 314 N CB -0.670 37.852 38.487 0.059 0.000 1.018 314 N HN 0.458 nan 8.380 nan 0.000 0.423 315 C N 0.834 120.124 119.300 -0.016 0.000 2.393 315 C HA -0.092 4.368 4.460 0.000 0.000 0.276 315 C C 2.452 177.431 174.990 -0.019 0.000 1.215 315 C CA 0.687 59.702 59.018 -0.005 0.000 1.743 315 C CB -1.167 26.587 27.740 0.022 0.000 2.044 315 C HN 0.352 nan 8.230 nan 0.000 0.464 316 L N 1.050 122.249 121.223 -0.039 0.000 2.046 316 L HA -0.118 4.222 4.340 0.000 0.000 0.208 316 L C 2.808 179.624 176.870 -0.091 0.000 1.077 316 L CA 1.801 56.626 54.840 -0.025 0.000 0.747 316 L CB -1.266 40.784 42.059 -0.014 0.000 0.896 316 L HN 0.439 nan 8.230 nan 0.000 0.432 317 Q N -0.746 118.897 119.800 -0.261 0.000 2.061 317 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 317 Q C 2.378 178.309 176.000 -0.116 0.000 0.984 317 Q CA 1.851 57.496 55.803 -0.264 0.000 0.846 317 Q CB -0.687 27.793 28.738 -0.431 0.000 0.902 317 Q HN 0.529 nan 8.270 nan 0.000 0.421 318 A N 0.881 123.651 122.820 -0.085 0.000 1.877 318 A HA -0.076 4.244 4.320 0.000 0.000 0.216 318 A C 2.402 179.984 177.584 -0.003 0.000 1.186 318 A CA 1.865 53.881 52.037 -0.036 0.000 0.620 318 A CB -1.185 17.802 19.000 -0.023 0.000 0.822 318 A HN 0.457 nan 8.150 nan 0.000 0.443 319 G N -0.267 108.552 108.800 0.032 0.000 2.440 319 G HA2 -0.306 3.655 3.960 0.000 0.000 0.218 319 G HA3 -0.306 3.655 3.960 0.000 0.000 0.218 319 G C 1.641 176.579 174.900 0.063 0.000 1.154 319 G CA 1.283 46.446 45.100 0.104 0.000 0.767 319 G HN 0.593 nan 8.290 nan 0.000 0.552 320 K N 0.479 120.909 120.400 0.050 0.000 2.044 320 K HA -0.194 4.126 4.320 0.000 0.000 0.210 320 K C 2.303 178.865 176.600 -0.063 0.000 1.049 320 K CA 1.636 57.923 56.287 -0.001 0.000 0.927 320 K CB -0.226 32.275 32.500 0.000 0.000 0.713 320 K HN 0.221 nan 8.250 nan 0.000 0.443 321 N N 0.994 119.669 118.700 -0.043 0.000 2.080 321 N HA -0.156 4.584 4.740 0.000 0.000 0.189 321 N C 1.927 177.415 175.510 -0.037 0.000 1.036 321 N CA 1.429 54.453 53.050 -0.043 0.000 0.846 321 N CB -0.469 37.999 38.487 -0.031 0.000 1.015 321 N HN 0.349 nan 8.380 nan 0.000 0.423 322 Q N 0.730 120.526 119.800 -0.006 0.000 2.077 322 Q HA -0.075 4.265 4.340 0.000 0.000 0.206 322 Q C 2.136 178.180 176.000 0.074 0.000 0.989 322 Q CA 1.907 57.738 55.803 0.046 0.000 0.853 322 Q CB -0.244 28.537 28.738 0.071 0.000 0.907 322 Q HN 0.418 nan 8.270 nan 0.000 0.418 323 A N 0.942 123.733 122.820 -0.048 0.000 1.902 323 A HA -0.242 4.078 4.320 0.000 0.000 0.217 323 A C 1.987 179.461 177.584 -0.183 0.000 1.181 323 A CA 1.463 53.379 52.037 -0.201 0.000 0.623 323 A CB -0.479 17.900 19.000 -1.035 0.000 0.818 323 A HN 0.351 nan 8.150 nan 0.000 0.443 324 Q N -0.660 119.029 119.800 -0.184 0.000 2.226 324 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 324 Q C 2.394 178.299 176.000 -0.158 0.000 0.975 324 Q CA 0.933 56.627 55.803 -0.181 0.000 0.866 324 Q CB -0.399 28.258 28.738 -0.134 0.000 0.915 324 Q HN 0.705 nan 8.270 nan 0.000 0.440 325 A N 0.856 123.618 122.820 -0.095 0.000 1.849 325 A HA -0.271 4.049 4.320 0.000 0.000 0.217 325 A C 2.274 179.797 177.584 -0.103 0.000 1.202 325 A CA 2.360 54.357 52.037 -0.067 0.000 0.629 325 A CB -1.314 17.683 19.000 -0.004 0.000 0.834 325 A HN 0.440 nan 8.150 nan 0.000 0.447 326 T N -1.403 113.088 114.554 -0.104 0.000 2.904 326 T HA 0.145 4.495 4.350 0.000 0.000 0.267 326 T C 1.902 176.379 174.700 -0.373 0.000 1.059 326 T CA 1.775 63.767 62.100 -0.180 0.000 1.137 326 T CB -0.480 68.313 68.868 -0.124 0.000 0.879 326 T HN 0.593 nan 8.240 nan 0.000 0.467 327 A N 1.808 124.322 122.820 -0.510 0.000 1.902 327 A HA -0.031 4.289 4.320 0.000 0.000 0.217 327 A C 2.557 179.870 177.584 -0.452 0.000 1.181 327 A CA 1.404 53.037 52.037 -0.673 0.000 0.623 327 A CB -0.592 17.999 19.000 -0.682 0.000 0.818 327 A HN 0.592 nan 8.150 nan 0.000 0.443 328 R N -1.048 119.259 120.500 -0.323 0.000 2.075 328 R HA -0.079 4.261 4.340 0.000 0.000 0.232 328 R C 2.275 178.436 176.300 -0.232 0.000 1.126 328 R CA 1.727 57.667 56.100 -0.267 0.000 0.963 328 R CB -0.849 29.331 30.300 -0.201 0.000 0.858 328 R HN 0.513 nan 8.270 nan 0.000 0.435 329 T N 0.479 114.916 114.554 -0.195 0.000 2.684 329 T HA -0.141 4.209 4.350 0.000 0.000 0.267 329 T C 1.848 176.471 174.700 -0.128 0.000 1.036 329 T CA 1.995 64.012 62.100 -0.138 0.000 1.148 329 T CB -0.262 68.542 68.868 -0.106 0.000 0.863 329 T HN 0.337 nan 8.240 nan 0.000 0.436 330 T N 2.350 116.792 114.554 -0.188 0.000 2.701 330 T HA 0.092 4.442 4.350 0.000 0.000 0.263 330 T C 1.935 176.564 174.700 -0.117 0.000 1.040 330 T CA 0.587 62.603 62.100 -0.141 0.000 1.147 330 T CB -0.497 68.201 68.868 -0.284 0.000 0.865 330 T HN 0.180 nan 8.240 nan 0.000 0.426 331 L N 0.799 121.854 121.223 -0.281 0.000 2.081 331 L HA -0.197 4.143 4.340 0.000 0.000 0.212 331 L C 2.766 179.546 176.870 -0.150 0.000 1.080 331 L CA 1.727 56.394 54.840 -0.290 0.000 0.754 331 L CB -0.649 41.173 42.059 -0.396 0.000 0.893 331 L HN 0.304 nan 8.230 nan 0.000 0.433 332 A N -0.589 122.133 122.820 -0.163 0.000 1.933 332 A HA -0.190 4.130 4.320 0.000 0.000 0.218 332 A C 1.964 179.581 177.584 0.055 0.000 1.175 332 A CA 1.150 53.129 52.037 -0.096 0.000 0.628 332 A CB -0.455 18.481 19.000 -0.106 0.000 0.814 332 A HN 0.385 nan 8.150 nan 0.000 0.444 333 L N -1.713 119.558 121.223 0.080 0.000 2.141 333 L HA -0.005 4.335 4.340 0.000 0.000 0.209 333 L C 2.196 179.153 176.870 0.145 0.000 1.094 333 L CA 1.360 56.263 54.840 0.105 0.000 0.763 333 L CB -1.681 40.430 42.059 0.087 0.000 0.908 333 L HN 0.468 nan 8.230 nan 0.000 0.437 334 F N -2.150 117.782 119.950 -0.029 0.000 2.206 334 F HA -0.225 4.302 4.527 0.000 0.000 0.298 334 F C 2.365 178.178 175.800 0.021 0.000 1.090 334 F CA 0.730 58.689 58.000 -0.069 0.000 1.323 334 F CB -0.292 38.541 39.000 -0.279 0.000 1.028 334 F HN -0.001 nan 8.300 nan 0.000 0.492 335 Y N 0.850 121.172 120.300 0.036 0.000 2.207 335 Y HA -0.256 4.294 4.550 0.000 0.000 0.287 335 Y C 2.008 177.956 175.900 0.080 0.000 1.156 335 Y CA 1.453 59.568 58.100 0.024 0.000 1.182 335 Y CB -0.938 37.516 38.460 -0.010 0.000 0.979 335 Y HN 0.053 nan 8.280 nan 0.000 0.521 336 D N -1.326 119.203 120.400 0.216 0.000 2.084 336 D HA -0.127 4.513 4.640 0.000 0.000 0.194 336 D C 2.425 178.803 176.300 0.131 0.000 0.990 336 D CA 1.644 55.726 54.000 0.137 0.000 0.826 336 D CB -0.726 40.129 40.800 0.093 0.000 0.971 336 D HN 0.357 nan 8.370 nan 0.000 0.453 337 G N -1.000 107.879 108.800 0.131 0.000 2.448 337 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 337 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 337 G C 1.113 176.155 174.900 0.237 0.000 1.135 337 G CA 0.130 45.316 45.100 0.143 0.000 0.784 337 G HN 0.154 nan 8.290 nan 0.000 0.543 338 F N 0.437 120.345 119.950 -0.070 0.000 2.473 338 F HA 0.290 4.817 4.527 0.000 0.000 0.294 338 F C 2.160 177.984 175.800 0.040 0.000 1.103 338 F CA 0.504 58.475 58.000 -0.048 0.000 1.442 338 F CB 0.232 39.100 39.000 -0.220 0.000 1.097 338 F HN 0.271 nan 8.300 nan 0.000 0.547 339 G N 0.463 109.364 108.800 0.167 0.000 2.130 339 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 339 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 339 G C -0.061 174.854 174.900 0.026 0.000 0.999 339 G CA -0.312 44.841 45.100 0.088 0.000 0.686 339 G HN 0.070 nan 8.290 nan 0.000 0.515 340 L N 0.328 121.513 121.223 -0.064 0.000 2.387 340 L HA 0.868 5.208 4.340 0.000 0.000 0.266 340 L C 1.315 178.127 176.870 -0.098 0.000 1.059 340 L CA 0.843 55.534 54.840 -0.249 0.000 0.801 340 L CB 0.414 41.994 42.059 -0.799 0.000 1.223 340 L HN 1.645 nan 8.230 nan 0.000 0.456 341 G N 0.931 109.716 108.800 -0.024 0.000 2.781 341 G HA2 -0.156 3.804 3.960 0.000 0.000 0.683 341 G HA3 -0.156 3.804 3.960 0.000 0.000 0.683 341 G C 0.258 175.212 174.900 0.090 0.000 1.390 341 G CA -0.059 45.140 45.100 0.165 0.000 0.850 341 G HN 0.924 nan 8.290 nan 0.000 0.557 342 S N -1.147 114.602 115.700 0.081 0.000 2.540 342 S HA 0.120 4.590 4.470 0.000 0.000 0.218 342 S C 1.615 176.243 174.600 0.046 0.000 0.977 342 S CA 1.041 59.271 58.200 0.050 0.000 0.918 342 S CB 0.542 63.764 63.200 0.036 0.000 0.806 342 S HN 0.768 nan 8.310 nan 0.000 0.496 343 Q N 2.154 121.989 119.800 0.058 0.000 2.436 343 Q HA 0.191 4.531 4.340 0.000 0.000 0.209 343 Q C 0.761 176.787 176.000 0.043 0.000 0.965 343 Q CA 0.804 56.633 55.803 0.044 0.000 0.910 343 Q CB -0.926 27.838 28.738 0.043 0.000 0.980 343 Q HN 0.702 nan 8.270 nan 0.000 0.491 344 N N 0.146 118.878 118.700 0.052 0.000 2.276 344 N HA 0.132 4.872 4.740 0.000 0.000 0.212 344 N C -0.736 174.793 175.510 0.032 0.000 1.127 344 N CA -0.075 53.002 53.050 0.045 0.000 0.834 344 N CB 0.593 39.113 38.487 0.054 0.000 1.014 344 N HN 0.084 nan 8.380 nan 0.000 0.491 345 I N 1.852 122.439 120.570 0.028 0.000 2.714 345 I HA 0.145 4.315 4.170 0.000 0.000 0.276 345 I C 0.151 176.278 176.117 0.017 0.000 1.196 345 I CA -0.492 60.820 61.300 0.021 0.000 1.068 345 I CB 0.584 38.596 38.000 0.020 0.000 1.291 345 I HN -0.044 nan 8.210 nan 0.000 0.530 346 K N 0.000 120.409 120.400 0.015 0.000 2.780 346 K HA 0.000 4.320 4.320 0.000 0.000 0.191 346 K CA 0.000 56.294 56.287 0.012 0.000 0.838 346 K CB 0.000 32.506 32.500 0.011 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543