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 1to6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVIAPDSF KESLTAQQVA EAIKRGFQQS IADVECLLCP VGDGGEGTVD DATA SEQUENCE AIRHSLDLEE KCLQVTGSFG QKEVMRYFQK EQLALFEVAD LVGLGKIPLE DATA SEQUENCE KRNPLQIQTR GIGELIRHLI SQEIKEIYIG VGGTASNDGG IGIAAGLGYQ DATA SEQUENCE FYDEDGNALP ACGQSLLNLA SVSTENRYKI PEDVHIRILA DVVSPLCGHQ DATA SEQUENCE GATYTFGKQK GLDSTMFEVV DQAIQDFYEK VSPATLKLKG AGAGGGIAGG DATA SEQUENCE LCAFAQASIV SGIDTCLDLI DFDKKVSDVD LVIVGEGRLD RQSLAGKAPI DATA SEQUENCE GVAKRTPVGV PVVAICGSLV EDLPSLPFEN IQAAFSILEK SEPLEDSLKN DATA SEQUENCE ASLYLEHTAS NIGHLLNMPK I 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 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.089 0.000 1.302 2 K N 4.914 125.261 120.400 -0.090 0.000 2.285 2 K HA 0.634 4.960 4.320 0.010 0.000 0.286 2 K C -0.637 175.893 176.600 -0.117 0.000 1.072 2 K CA -0.010 56.221 56.287 -0.093 0.000 0.913 2 K CB 1.094 33.548 32.500 -0.077 0.000 1.067 2 K HN 0.543 nan 8.250 nan 0.000 0.479 3 I N 2.616 123.109 120.570 -0.129 0.000 2.474 3 I HA 0.294 4.470 4.170 0.010 0.000 0.294 3 I C -0.509 175.559 176.117 -0.082 0.000 1.005 3 I CA -1.359 59.853 61.300 -0.147 0.000 1.113 3 I CB 2.049 39.892 38.000 -0.262 0.000 1.289 3 I HN 0.180 nan 8.210 nan 0.000 0.436 4 V N 6.973 126.855 119.914 -0.054 0.000 2.378 4 V HA 0.388 4.514 4.120 0.010 0.000 0.288 4 V C 0.012 176.137 176.094 0.053 0.000 1.016 4 V CA -0.384 61.910 62.300 -0.009 0.000 0.840 4 V CB 1.658 33.458 31.823 -0.039 0.000 0.994 4 V HN 0.473 nan 8.190 nan 0.000 0.431 5 I N 4.769 125.380 120.570 0.069 0.000 2.282 5 I HA 0.479 4.656 4.170 0.010 0.000 0.290 5 I C 0.681 176.855 176.117 0.095 0.000 1.090 5 I CA -0.003 61.356 61.300 0.099 0.000 1.231 5 I CB 1.126 39.185 38.000 0.099 0.000 1.434 5 I HN 0.662 nan 8.210 nan 0.000 0.487 6 A N 9.130 132.023 122.820 0.122 0.000 3.150 6 A HA 0.517 4.843 4.320 0.010 0.000 0.328 6 A C -2.519 175.108 177.584 0.071 0.000 1.104 6 A CA -1.300 50.804 52.037 0.113 0.000 0.937 6 A CB -0.350 18.766 19.000 0.194 0.000 1.073 6 A HN 0.323 nan 8.150 nan 0.000 0.497 7 P HA 0.314 nan 4.420 nan 0.000 0.284 7 P C -0.673 176.681 177.300 0.089 0.000 1.258 7 P CA -0.058 63.101 63.100 0.099 0.000 0.824 7 P CB 1.621 33.382 31.700 0.101 0.000 1.038 8 D N 0.356 120.831 120.400 0.125 0.000 2.478 8 D HA 0.218 4.864 4.640 0.010 0.000 0.274 8 D C 0.057 176.467 176.300 0.183 0.000 1.234 8 D CA -0.233 53.826 54.000 0.100 0.000 1.069 8 D CB 0.712 41.549 40.800 0.063 0.000 1.113 8 D HN 0.369 nan 8.370 nan 0.000 0.571 9 S N -0.729 115.068 115.700 0.161 0.000 2.652 9 S HA 0.451 4.927 4.470 0.010 0.000 0.270 9 S C -0.406 174.432 174.600 0.397 0.000 1.243 9 S CA -0.629 57.704 58.200 0.222 0.000 0.999 9 S CB 0.497 63.767 63.200 0.118 0.000 0.973 9 S HN 0.274 nan 8.310 nan 0.000 0.544 10 F N 1.426 121.378 119.950 0.003 0.000 2.291 10 F HA 0.449 4.983 4.527 0.011 0.000 0.368 10 F C 0.739 176.545 175.800 0.010 0.000 1.085 10 F CA -1.426 56.580 58.000 0.009 0.000 1.165 10 F CB 0.579 39.584 39.000 0.008 0.000 1.429 10 F HN 0.718 nan 8.300 nan 0.000 0.503 11 K N 3.192 123.659 120.400 0.113 0.000 2.513 11 K HA -0.150 4.176 4.320 0.010 0.000 0.275 11 K C 0.650 177.297 176.600 0.079 0.000 1.025 11 K CA 1.024 57.355 56.287 0.073 0.000 1.125 11 K CB 0.017 32.537 32.500 0.033 0.000 0.843 11 K HN 0.756 nan 8.250 nan 0.000 0.486 12 E N 1.315 121.556 120.200 0.069 0.000 2.637 12 E HA -0.300 4.056 4.350 0.010 0.000 0.265 12 E C -0.263 176.376 176.600 0.066 0.000 1.073 12 E CA 0.722 57.157 56.400 0.058 0.000 0.778 12 E CB -1.232 28.498 29.700 0.050 0.000 1.362 12 E HN 0.666 nan 8.360 nan 0.000 0.413 13 S N -1.442 114.309 115.700 0.085 0.000 4.074 13 S HA 0.369 4.845 4.470 0.010 0.000 0.220 13 S C -0.517 174.107 174.600 0.041 0.000 1.164 13 S CA 0.132 58.379 58.200 0.078 0.000 1.020 13 S CB 0.692 63.985 63.200 0.155 0.000 1.299 13 S HN 0.167 nan 8.310 nan 0.000 0.509 14 L N 1.055 122.315 121.223 0.062 0.000 2.540 14 L HA 0.527 4.873 4.340 0.010 0.000 0.256 14 L C -0.379 176.501 176.870 0.017 0.000 1.001 14 L CA -0.846 53.986 54.840 -0.013 0.000 0.843 14 L CB 1.877 43.854 42.059 -0.136 0.000 1.436 14 L HN 0.172 nan 8.230 nan 0.000 0.410 15 T N -0.423 114.123 114.554 -0.013 0.000 2.874 15 T HA 0.467 4.823 4.350 0.010 0.000 0.281 15 T C 1.126 175.812 174.700 -0.023 0.000 0.994 15 T CA 0.388 62.492 62.100 0.006 0.000 1.015 15 T CB 1.602 70.476 68.868 0.010 0.000 1.028 15 T HN 0.697 nan 8.240 nan 0.000 0.523 16 A N 1.830 124.650 122.820 0.001 0.000 1.978 16 A HA -0.097 4.230 4.320 0.010 0.000 0.220 16 A C 2.182 179.711 177.584 -0.092 0.000 1.170 16 A CA 2.183 54.210 52.037 -0.016 0.000 0.636 16 A CB -0.987 18.018 19.000 0.008 0.000 0.810 16 A HN 0.828 nan 8.150 nan 0.000 0.448 17 Q N -0.162 119.552 119.800 -0.143 0.000 2.079 17 Q HA -0.177 4.169 4.340 0.010 0.000 0.200 17 Q C 2.099 177.989 176.000 -0.182 0.000 0.974 17 Q CA 2.243 57.885 55.803 -0.268 0.000 0.840 17 Q CB -0.410 28.049 28.738 -0.465 0.000 0.898 17 Q HN 0.754 nan 8.270 nan 0.000 0.430 18 Q N -0.921 118.797 119.800 -0.137 0.000 2.079 18 Q HA -0.103 4.243 4.340 0.010 0.000 0.200 18 Q C 2.153 178.046 176.000 -0.178 0.000 0.974 18 Q CA 1.600 57.322 55.803 -0.135 0.000 0.840 18 Q CB -0.052 28.619 28.738 -0.112 0.000 0.898 18 Q HN 0.247 nan 8.270 nan 0.000 0.430 19 V N 1.055 120.834 119.914 -0.224 0.000 2.287 19 V HA -0.324 3.802 4.120 0.010 0.000 0.248 19 V C 2.263 178.236 176.094 -0.203 0.000 1.053 19 V CA 1.964 64.071 62.300 -0.321 0.000 1.027 19 V CB -0.964 30.604 31.823 -0.424 0.000 0.646 19 V HN 0.440 nan 8.190 nan 0.000 0.447 20 A N -0.569 122.169 122.820 -0.137 0.000 1.933 20 A HA -0.254 4.073 4.320 0.010 0.000 0.218 20 A C 2.140 179.677 177.584 -0.079 0.000 1.175 20 A CA 1.946 53.933 52.037 -0.083 0.000 0.628 20 A CB -0.463 18.494 19.000 -0.071 0.000 0.814 20 A HN 0.653 nan 8.150 nan 0.000 0.444 21 E N -0.309 119.829 120.200 -0.103 0.000 2.106 21 E HA -0.041 4.315 4.350 0.010 0.000 0.192 21 E C 2.265 178.809 176.600 -0.093 0.000 0.984 21 E CA 0.842 57.191 56.400 -0.085 0.000 0.806 21 E CB -0.250 29.397 29.700 -0.088 0.000 0.750 21 E HN 0.627 nan 8.360 nan 0.000 0.458 22 A N 1.095 123.838 122.820 -0.128 0.000 1.898 22 A HA -0.133 4.193 4.320 0.010 0.000 0.216 22 A C 2.157 179.642 177.584 -0.165 0.000 1.181 22 A CA 0.906 52.855 52.037 -0.146 0.000 0.620 22 A CB -0.475 18.416 19.000 -0.182 0.000 0.819 22 A HN 0.121 nan 8.150 nan 0.000 0.442 23 I N -0.454 120.014 120.570 -0.170 0.000 2.252 23 I HA -0.258 3.919 4.170 0.010 0.000 0.245 23 I C 2.533 178.517 176.117 -0.221 0.000 1.102 23 I CA 1.780 62.938 61.300 -0.237 0.000 1.385 23 I CB -0.296 37.628 38.000 -0.126 0.000 1.064 23 I HN 0.384 nan 8.210 nan 0.000 0.414 24 K N 1.390 121.765 120.400 -0.041 0.000 2.032 24 K HA -0.222 4.105 4.320 0.010 0.000 0.209 24 K C 2.337 178.943 176.600 0.009 0.000 1.048 24 K CA 1.559 57.883 56.287 0.061 0.000 0.927 24 K CB -0.054 32.466 32.500 0.033 0.000 0.712 24 K HN 0.204 nan 8.250 nan 0.000 0.441 25 R N -0.425 120.044 120.500 -0.052 0.000 2.094 25 R HA -0.137 4.209 4.340 0.010 0.000 0.239 25 R C 2.530 178.785 176.300 -0.074 0.000 1.137 25 R CA 1.568 57.638 56.100 -0.050 0.000 0.943 25 R CB -0.800 29.465 30.300 -0.059 0.000 0.850 25 R HN 0.431 nan 8.270 nan 0.000 0.433 26 G N 0.347 109.045 108.800 -0.170 0.000 2.469 26 G HA2 -0.261 3.705 3.960 0.010 0.000 0.219 26 G HA3 -0.261 3.705 3.960 0.010 0.000 0.219 26 G C 1.282 176.045 174.900 -0.228 0.000 1.150 26 G CA 0.780 45.733 45.100 -0.245 0.000 0.763 26 G HN 0.264 nan 8.290 nan 0.000 0.561 27 F N 0.350 120.249 119.950 -0.086 0.000 2.259 27 F HA 0.023 4.557 4.527 0.012 0.000 0.298 27 F C 3.036 178.790 175.800 -0.076 0.000 1.088 27 F CA 0.761 58.704 58.000 -0.095 0.000 1.358 27 F CB 0.080 39.035 39.000 -0.074 0.000 1.040 27 F HN 0.146 nan 8.300 nan 0.000 0.505 28 Q N 0.249 120.118 119.800 0.115 0.000 2.436 28 Q HA -0.173 4.174 4.340 0.010 0.000 0.209 28 Q C 1.728 177.750 176.000 0.036 0.000 0.965 28 Q CA 1.002 56.842 55.803 0.062 0.000 0.910 28 Q CB -0.097 28.665 28.738 0.039 0.000 0.980 28 Q HN 0.634 nan 8.270 nan 0.000 0.491 29 Q N -1.148 118.663 119.800 0.018 0.000 2.352 29 Q HA 0.082 4.428 4.340 0.010 0.000 0.212 29 Q C 1.535 177.549 176.000 0.024 0.000 0.888 29 Q CA 0.858 56.673 55.803 0.020 0.000 0.934 29 Q CB 0.448 29.195 28.738 0.015 0.000 1.093 29 Q HN 0.149 nan 8.270 nan 0.000 0.523 30 S N -0.047 115.628 115.700 -0.042 0.000 2.520 30 S HA 0.330 4.806 4.470 0.010 0.000 0.219 30 S C 0.540 175.141 174.600 0.001 0.000 1.028 30 S CA -0.494 57.625 58.200 -0.135 0.000 0.921 30 S CB 0.137 62.968 63.200 -0.616 0.000 0.844 30 S HN 0.261 nan 8.310 nan 0.000 0.495 31 I N 1.774 122.362 120.570 0.030 0.000 2.418 31 I HA 0.523 4.700 4.170 0.010 0.000 0.287 31 I C 1.253 177.384 176.117 0.023 0.000 1.008 31 I CA -0.797 60.520 61.300 0.028 0.000 1.104 31 I CB 1.812 39.814 38.000 0.004 0.000 1.264 31 I HN 0.134 nan 8.210 nan 0.000 0.438 32 A N 4.151 126.984 122.820 0.022 0.000 1.869 32 A HA -0.234 4.092 4.320 0.010 0.000 0.218 32 A C 1.124 178.711 177.584 0.005 0.000 1.203 32 A CA 2.023 54.070 52.037 0.016 0.000 0.638 32 A CB -0.358 18.651 19.000 0.014 0.000 0.831 32 A HN 0.807 nan 8.150 nan 0.000 0.450 33 D N -0.518 119.879 120.400 -0.005 0.000 2.683 33 D HA 0.411 5.057 4.640 0.010 0.000 0.309 33 D C -0.604 175.680 176.300 -0.027 0.000 1.238 33 D CA -0.234 53.758 54.000 -0.013 0.000 0.936 33 D CB 0.458 41.249 40.800 -0.015 0.000 1.001 33 D HN 0.218 nan 8.370 nan 0.000 0.505 34 V N 0.107 120.007 119.914 -0.023 0.000 2.481 34 V HA 0.503 4.629 4.120 0.010 0.000 0.286 34 V C 0.292 176.365 176.094 -0.034 0.000 1.042 34 V CA -0.840 61.434 62.300 -0.043 0.000 0.928 34 V CB 1.711 33.516 31.823 -0.031 0.000 0.986 34 V HN 0.273 nan 8.190 nan 0.000 0.462 35 E N 2.803 122.971 120.200 -0.053 0.000 2.183 35 E HA 0.400 4.756 4.350 0.010 0.000 0.250 35 E C -1.399 175.172 176.600 -0.048 0.000 0.901 35 E CA -0.474 55.902 56.400 -0.041 0.000 0.741 35 E CB 1.092 30.765 29.700 -0.044 0.000 1.182 35 E HN 0.917 nan 8.360 nan 0.000 0.425 36 C N 4.729 124.015 119.300 -0.024 0.000 2.325 36 C HA 0.365 4.831 4.460 0.010 0.000 0.347 36 C C -0.231 174.755 174.990 -0.008 0.000 1.263 36 C CA -0.848 58.163 59.018 -0.010 0.000 1.806 36 C CB -0.363 27.400 27.740 0.037 0.000 2.405 36 C HN 0.610 nan 8.230 nan 0.000 0.537 37 L N 6.017 127.231 121.223 -0.014 0.000 2.276 37 L HA 0.520 4.867 4.340 0.010 0.000 0.286 37 L C -0.430 176.441 176.870 0.003 0.000 1.024 37 L CA -0.087 54.746 54.840 -0.012 0.000 0.826 37 L CB 0.322 42.364 42.059 -0.029 0.000 1.211 37 L HN 0.576 nan 8.230 nan 0.000 0.422 38 L N 5.402 126.626 121.223 0.000 0.000 2.361 38 L HA 0.229 4.576 4.340 0.010 0.000 0.278 38 L C 0.146 177.019 176.870 0.006 0.000 1.113 38 L CA -0.112 54.724 54.840 -0.006 0.000 0.849 38 L CB 0.778 42.812 42.059 -0.043 0.000 1.155 38 L HN 0.786 nan 8.230 nan 0.000 0.452 39 C N 5.913 125.232 119.300 0.031 0.000 3.495 39 C HA 0.379 4.845 4.460 0.010 0.000 0.201 39 C C -2.251 172.775 174.990 0.059 0.000 1.408 39 C CA -1.874 57.184 59.018 0.068 0.000 1.367 39 C CB -0.115 27.706 27.740 0.135 0.000 1.845 39 C HN 0.526 nan 8.230 nan 0.000 0.500 40 P HA 0.132 nan 4.420 nan 0.000 0.264 40 P C -0.174 177.136 177.300 0.017 0.000 1.179 40 P CA 0.778 63.872 63.100 -0.009 0.000 0.763 40 P CB 0.551 32.209 31.700 -0.070 0.000 0.806 41 V N 0.585 120.503 119.914 0.006 0.000 3.141 41 V HA 1.023 5.149 4.120 0.010 0.000 0.312 41 V C -0.316 175.771 176.094 -0.012 0.000 1.157 41 V CA -0.734 61.557 62.300 -0.016 0.000 1.041 41 V CB 2.119 33.905 31.823 -0.061 0.000 1.071 41 V HN 0.670 nan 8.190 nan 0.000 0.441 42 G N 0.693 109.477 108.800 -0.028 0.000 2.660 42 G HA2 0.625 4.592 3.960 0.010 0.000 0.294 42 G HA3 0.625 4.592 3.960 0.010 0.000 0.294 42 G C -0.950 173.929 174.900 -0.035 0.000 1.369 42 G CA 0.122 45.209 45.100 -0.021 0.000 0.912 42 G HN 1.095 nan 8.290 nan 0.000 0.479 43 D N -1.339 119.045 120.400 -0.028 0.000 2.501 43 D HA 0.354 5.000 4.640 0.010 0.000 0.224 43 D C 1.371 177.655 176.300 -0.027 0.000 1.202 43 D CA 0.489 54.470 54.000 -0.031 0.000 0.829 43 D CB 0.459 41.243 40.800 -0.027 0.000 1.023 43 D HN 1.400 nan 8.370 nan 0.000 0.499 44 G N -0.748 108.035 108.800 -0.028 0.000 2.316 44 G HA2 -0.103 3.863 3.960 0.010 0.000 0.203 44 G HA3 -0.103 3.863 3.960 0.010 0.000 0.203 44 G C 0.740 175.618 174.900 -0.036 0.000 0.999 44 G CA -0.167 44.914 45.100 -0.032 0.000 0.649 44 G HN 0.707 nan 8.290 nan 0.000 0.489 45 G N 0.268 109.050 108.800 -0.030 0.000 2.664 45 G HA2 0.423 4.389 3.960 0.010 0.000 0.242 45 G HA3 0.423 4.389 3.960 0.010 0.000 0.242 45 G C 0.151 175.041 174.900 -0.017 0.000 1.225 45 G CA 0.524 45.607 45.100 -0.029 0.000 0.849 45 G HN 0.720 nan 8.290 nan 0.000 0.581 46 E N -0.265 119.927 120.200 -0.013 0.000 2.585 46 E HA 0.300 4.657 4.350 0.010 0.000 0.252 46 E C 1.329 177.938 176.600 0.014 0.000 0.981 46 E CA 1.063 57.465 56.400 0.004 0.000 0.943 46 E CB -0.286 29.420 29.700 0.010 0.000 0.923 46 E HN 0.991 nan 8.360 nan 0.000 0.486 47 G N 3.147 111.956 108.800 0.015 0.000 2.316 47 G HA2 -0.276 3.690 3.960 0.010 0.000 0.203 47 G HA3 -0.276 3.690 3.960 0.010 0.000 0.203 47 G C 1.088 175.991 174.900 0.004 0.000 0.999 47 G CA 0.240 45.350 45.100 0.018 0.000 0.649 47 G HN 0.583 nan 8.290 nan 0.000 0.489 48 T N 1.461 116.012 114.554 -0.006 0.000 2.665 48 T HA -0.163 4.193 4.350 0.010 0.000 0.268 48 T C 2.463 177.139 174.700 -0.040 0.000 1.035 48 T CA 2.160 64.248 62.100 -0.019 0.000 1.151 48 T CB -0.409 68.443 68.868 -0.026 0.000 0.862 48 T HN 0.369 nan 8.240 nan 0.000 0.438 49 V N 2.030 121.913 119.914 -0.052 0.000 2.332 49 V HA -0.202 3.924 4.120 0.010 0.000 0.248 49 V C 2.486 178.459 176.094 -0.202 0.000 1.055 49 V CA 2.072 64.304 62.300 -0.114 0.000 1.038 49 V CB -0.691 31.084 31.823 -0.079 0.000 0.651 49 V HN 0.505 nan 8.190 nan 0.000 0.450 50 D N 0.438 120.751 120.400 -0.145 0.000 2.117 50 D HA -0.153 4.493 4.640 0.010 0.000 0.197 50 D C 2.125 178.417 176.300 -0.013 0.000 0.987 50 D CA 1.709 55.627 54.000 -0.138 0.000 0.829 50 D CB -0.145 40.636 40.800 -0.031 0.000 0.961 50 D HN 0.366 nan 8.370 nan 0.000 0.460 51 A N 0.443 123.291 122.820 0.047 0.000 1.877 51 A HA -0.117 4.209 4.320 0.010 0.000 0.216 51 A C 2.588 180.226 177.584 0.091 0.000 1.186 51 A CA 1.411 53.522 52.037 0.123 0.000 0.620 51 A CB -0.868 18.158 19.000 0.044 0.000 0.822 51 A HN 0.393 nan 8.150 nan 0.000 0.443 52 I N -0.775 119.784 120.570 -0.017 0.000 2.264 52 I HA -0.281 3.896 4.170 0.010 0.000 0.248 52 I C 2.594 178.665 176.117 -0.077 0.000 1.111 52 I CA 1.276 62.547 61.300 -0.050 0.000 1.382 52 I CB -0.379 37.568 38.000 -0.089 0.000 1.060 52 I HN 0.304 nan 8.210 nan 0.000 0.418 53 R N -0.096 120.298 120.500 -0.178 0.000 2.241 53 R HA -0.164 4.182 4.340 0.010 0.000 0.224 53 R C 1.751 177.917 176.300 -0.224 0.000 1.101 53 R CA 1.089 57.033 56.100 -0.260 0.000 0.995 53 R CB -0.460 29.571 30.300 -0.448 0.000 0.870 53 R HN 0.535 nan 8.270 nan 0.000 0.463 54 H N -1.433 117.595 119.070 -0.071 0.000 2.551 54 H HA 0.117 4.679 4.556 0.011 0.000 0.266 54 H C 1.072 176.385 175.328 -0.025 0.000 0.977 54 H CA 0.713 56.735 56.048 -0.042 0.000 1.163 54 H CB 0.621 30.363 29.762 -0.034 0.000 1.381 54 H HN 0.004 nan 8.280 nan 0.000 0.581 55 S N -0.157 115.584 115.700 0.069 0.000 2.787 55 S HA 0.198 4.674 4.470 0.010 0.000 0.255 55 S C -0.440 174.169 174.600 0.015 0.000 1.051 55 S CA -0.336 57.891 58.200 0.045 0.000 1.124 55 S CB 0.940 64.173 63.200 0.054 0.000 1.104 55 S HN 0.062 nan 8.310 nan 0.000 0.623 56 L N 2.783 124.001 121.223 -0.008 0.000 2.439 56 L HA 0.488 4.835 4.340 0.010 0.000 0.270 56 L C -1.780 175.077 176.870 -0.021 0.000 0.972 56 L CA -0.350 54.482 54.840 -0.013 0.000 0.836 56 L CB 1.536 43.582 42.059 -0.023 0.000 1.255 56 L HN -0.086 nan 8.230 nan 0.000 0.404 57 D N 6.368 126.766 120.400 -0.003 0.000 2.343 57 D HA 0.398 5.044 4.640 0.010 0.000 0.255 57 D C -0.777 175.537 176.300 0.024 0.000 1.187 57 D CA 0.398 54.400 54.000 0.003 0.000 0.875 57 D CB 1.191 41.997 40.800 0.010 0.000 1.136 57 D HN 0.322 nan 8.370 nan 0.000 0.469 58 L N 1.693 122.938 121.223 0.036 0.000 2.436 58 L HA 0.248 4.594 4.340 0.010 0.000 0.268 58 L C 0.199 177.137 176.870 0.115 0.000 0.974 58 L CA -0.764 54.132 54.840 0.093 0.000 0.826 58 L CB 2.694 44.837 42.059 0.141 0.000 1.291 58 L HN 0.222 nan 8.230 nan 0.000 0.406 59 E N 2.745 122.988 120.200 0.072 0.000 2.290 59 E HA 0.077 4.433 4.350 0.010 0.000 0.277 59 E C -0.622 175.948 176.600 -0.050 0.000 1.035 59 E CA -0.317 56.091 56.400 0.014 0.000 0.873 59 E CB 0.936 30.621 29.700 -0.025 0.000 1.029 59 E HN 0.512 nan 8.360 nan 0.000 0.419 60 E N 4.480 124.643 120.200 -0.062 0.000 2.223 60 E HA 0.104 4.460 4.350 0.010 0.000 0.282 60 E C -0.930 175.410 176.600 -0.434 0.000 1.046 60 E CA -0.006 56.217 56.400 -0.295 0.000 0.857 60 E CB 0.643 30.280 29.700 -0.105 0.000 1.055 60 E HN 0.344 nan 8.360 nan 0.000 0.409 61 K N 2.901 122.847 120.400 -0.758 0.000 2.385 61 K HA 0.502 4.828 4.320 0.010 0.000 0.248 61 K C -1.016 175.227 176.600 -0.596 0.000 0.955 61 K CA -0.851 55.025 56.287 -0.685 0.000 0.816 61 K CB 1.841 33.777 32.500 -0.939 0.000 1.250 61 K HN 0.484 nan 8.250 nan 0.000 0.434 62 C N 1.272 120.398 119.300 -0.290 0.000 2.595 62 C HA 0.728 5.194 4.460 0.010 0.000 0.338 62 C C -1.124 173.846 174.990 -0.032 0.000 1.219 62 C CA -0.868 58.063 59.018 -0.146 0.000 1.811 62 C CB 0.937 28.616 27.740 -0.101 0.000 2.313 62 C HN 0.736 nan 8.230 nan 0.000 0.499 63 L N 1.665 122.887 121.223 -0.001 0.000 2.543 63 L HA 0.450 4.796 4.340 0.010 0.000 0.265 63 L C -0.658 176.225 176.870 0.020 0.000 0.945 63 L CA -0.102 54.756 54.840 0.030 0.000 0.869 63 L CB 1.567 43.629 42.059 0.005 0.000 1.294 63 L HN 0.765 nan 8.230 nan 0.000 0.405 64 Q N 2.806 122.626 119.800 0.035 0.000 2.276 64 Q HA 0.491 4.837 4.340 0.010 0.000 0.267 64 Q C -1.235 174.774 176.000 0.014 0.000 1.135 64 Q CA 0.668 56.483 55.803 0.020 0.000 0.910 64 Q CB 0.498 29.249 28.738 0.021 0.000 1.271 64 Q HN 0.614 nan 8.270 nan 0.000 0.417 65 V N 3.420 123.335 119.914 0.002 0.000 3.126 65 V HA 0.501 4.628 4.120 0.010 0.000 0.314 65 V C -0.460 175.629 176.094 -0.008 0.000 1.138 65 V CA -0.736 61.558 62.300 -0.011 0.000 1.034 65 V CB 2.778 34.582 31.823 -0.031 0.000 1.075 65 V HN 0.798 nan 8.190 nan 0.000 0.442 66 T N 3.548 118.093 114.554 -0.015 0.000 2.799 66 T HA 0.357 4.713 4.350 0.010 0.000 0.296 66 T C 0.501 175.192 174.700 -0.015 0.000 0.947 66 T CA 0.624 62.716 62.100 -0.012 0.000 1.141 66 T CB 0.536 69.392 68.868 -0.020 0.000 0.891 66 T HN 1.027 nan 8.240 nan 0.000 0.533 67 G N 1.852 110.654 108.800 0.003 0.000 2.583 67 G HA2 0.188 4.154 3.960 0.010 0.000 0.275 67 G HA3 0.188 4.154 3.960 0.010 0.000 0.275 67 G C 1.206 176.071 174.900 -0.058 0.000 1.342 67 G CA -0.222 44.881 45.100 0.005 0.000 1.030 67 G HN 0.736 nan 8.290 nan 0.000 0.520 68 S N -1.677 113.947 115.700 -0.127 0.000 2.561 68 S HA 0.114 4.590 4.470 0.010 0.000 0.225 68 S C 0.850 175.018 174.600 -0.720 0.000 0.977 68 S CA 0.423 58.377 58.200 -0.411 0.000 0.926 68 S CB -0.107 62.777 63.200 -0.526 0.000 0.769 68 S HN 0.393 nan 8.310 nan 0.000 0.533 69 F N 0.741 120.688 119.950 -0.006 0.000 2.772 69 F HA 0.536 5.069 4.527 0.009 0.000 0.316 69 F C 1.686 177.479 175.800 -0.010 0.000 1.114 69 F CA -0.112 57.882 58.000 -0.009 0.000 1.191 69 F CB 1.075 40.072 39.000 -0.006 0.000 1.065 69 F HN 0.331 nan 8.300 nan 0.000 0.534 70 G N -0.306 108.544 108.800 0.085 0.000 2.784 70 G HA2 -0.246 3.721 3.960 0.010 0.000 0.204 70 G HA3 -0.246 3.721 3.960 0.010 0.000 0.204 70 G C 0.318 175.249 174.900 0.052 0.000 1.300 70 G CA -0.567 44.566 45.100 0.056 0.000 0.863 70 G HN 0.156 nan 8.290 nan 0.000 0.541 71 Q N 1.521 121.368 119.800 0.077 0.000 2.614 71 Q HA 0.497 4.843 4.340 0.010 0.000 0.244 71 Q C 0.497 176.523 176.000 0.044 0.000 1.097 71 Q CA 0.332 56.168 55.803 0.055 0.000 0.986 71 Q CB 0.328 29.101 28.738 0.059 0.000 1.308 71 Q HN 0.317 nan 8.270 nan 0.000 0.546 72 K N 2.487 122.906 120.400 0.031 0.000 2.379 72 K HA 0.148 4.475 4.320 0.010 0.000 0.284 72 K C -0.417 176.200 176.600 0.028 0.000 1.044 72 K CA 0.127 56.428 56.287 0.023 0.000 0.974 72 K CB 0.571 33.080 32.500 0.016 0.000 0.962 72 K HN 0.462 nan 8.250 nan 0.000 0.474 73 E N 1.347 121.561 120.200 0.024 0.000 2.336 73 E HA 0.323 4.679 4.350 0.010 0.000 0.267 73 E C -0.947 175.663 176.600 0.015 0.000 0.906 73 E CA -1.006 55.410 56.400 0.026 0.000 0.781 73 E CB 2.569 32.290 29.700 0.034 0.000 1.261 73 E HN 0.072 nan 8.360 nan 0.000 0.436 74 V N 3.347 123.269 119.914 0.014 0.000 2.294 74 V HA 0.270 4.396 4.120 0.010 0.000 0.272 74 V C 0.473 176.568 176.094 0.001 0.000 1.027 74 V CA -0.222 62.080 62.300 0.004 0.000 0.823 74 V CB 0.903 32.725 31.823 -0.001 0.000 1.030 74 V HN 0.605 nan 8.190 nan 0.000 0.457 75 M N 5.026 124.624 119.600 -0.005 0.000 2.197 75 M HA 0.551 5.038 4.480 0.010 0.000 0.305 75 M C 0.014 176.302 176.300 -0.021 0.000 1.162 75 M CA -0.064 55.235 55.300 -0.001 0.000 1.099 75 M CB 0.905 33.492 32.600 -0.022 0.000 1.430 75 M HN 0.505 nan 8.290 nan 0.000 0.481 76 R N 1.108 121.599 120.500 -0.015 0.000 2.744 76 R HA 0.559 4.905 4.340 0.010 0.000 0.279 76 R C -1.837 174.401 176.300 -0.104 0.000 0.977 76 R CA -0.703 55.311 56.100 -0.143 0.000 0.906 76 R CB 2.169 32.349 30.300 -0.200 0.000 1.197 76 R HN 0.735 nan 8.270 nan 0.000 0.463 77 Y N -0.706 119.290 120.300 -0.508 0.000 2.655 77 Y HA 0.723 5.279 4.550 0.010 0.000 0.336 77 Y C -1.744 173.745 175.900 -0.685 0.000 1.154 77 Y CA -1.493 56.409 58.100 -0.330 0.000 1.055 77 Y CB 1.305 39.661 38.460 -0.172 0.000 1.295 77 Y HN 0.350 nan 8.280 nan 0.000 0.465 78 F N 1.552 121.581 119.950 0.132 0.000 2.539 78 F HA 0.503 5.036 4.527 0.011 0.000 0.318 78 F C -0.323 175.546 175.800 0.114 0.000 1.135 78 F CA -0.725 57.268 58.000 -0.011 0.000 0.915 78 F CB 2.271 41.279 39.000 0.013 0.000 1.176 78 F HN 0.679 nan 8.300 nan 0.000 0.440 79 Q N 3.611 123.507 119.800 0.158 0.000 2.301 79 Q HA 0.517 4.863 4.340 0.010 0.000 0.267 79 Q C -0.620 175.462 176.000 0.137 0.000 1.035 79 Q CA -0.616 55.304 55.803 0.195 0.000 0.856 79 Q CB 2.722 31.581 28.738 0.202 0.000 1.337 79 Q HN 0.826 nan 8.270 nan 0.000 0.450 80 K N 1.548 122.030 120.400 0.136 0.000 4.650 80 K HA 0.208 4.534 4.320 0.010 0.000 0.256 80 K C -0.574 176.079 176.600 0.089 0.000 1.139 80 K CA -0.332 56.014 56.287 0.098 0.000 1.927 80 K CB 0.697 33.252 32.500 0.092 0.000 2.928 80 K HN 0.621 nan 8.250 nan 0.000 0.661 81 E N 2.035 122.289 120.200 0.090 0.000 2.267 81 E HA 0.007 4.364 4.350 0.010 0.000 0.241 81 E C -0.803 175.853 176.600 0.095 0.000 0.950 81 E CA -0.011 56.437 56.400 0.080 0.000 0.776 81 E CB 0.424 30.165 29.700 0.067 0.000 1.207 81 E HN 0.595 nan 8.360 nan 0.000 0.436 82 Q N 2.050 121.909 119.800 0.098 0.000 2.305 82 Q HA -0.234 4.112 4.340 0.010 0.000 0.203 82 Q C -0.877 175.199 176.000 0.127 0.000 0.663 82 Q CA 1.421 57.285 55.803 0.102 0.000 1.389 82 Q CB -1.846 26.946 28.738 0.091 0.000 1.566 82 Q HN 0.547 nan 8.270 nan 0.000 0.755 83 L N 0.003 121.317 121.223 0.151 0.000 2.330 83 L HA 0.918 5.264 4.340 0.010 0.000 0.271 83 L C -0.777 176.231 176.870 0.231 0.000 1.013 83 L CA 0.069 55.030 54.840 0.200 0.000 0.816 83 L CB 2.058 44.250 42.059 0.221 0.000 1.287 83 L HN 0.310 nan 8.230 nan 0.000 0.435 84 A N 4.003 126.993 122.820 0.283 0.000 2.547 84 A HA 0.792 5.119 4.320 0.010 0.000 0.297 84 A C -1.879 175.954 177.584 0.416 0.000 1.056 84 A CA -0.478 51.768 52.037 0.349 0.000 0.688 84 A CB 1.603 20.792 19.000 0.314 0.000 1.282 84 A HN 0.576 nan 8.150 nan 0.000 0.400 85 L N 1.454 122.962 121.223 0.475 0.000 2.388 85 L HA 0.944 5.290 4.340 0.010 0.000 0.264 85 L C -0.688 176.551 176.870 0.614 0.000 0.998 85 L CA -0.261 54.843 54.840 0.439 0.000 0.817 85 L CB 1.912 44.143 42.059 0.287 0.000 1.338 85 L HN 0.879 nan 8.230 nan 0.000 0.414 86 F N -1.234 118.881 119.950 0.275 0.000 2.719 86 F HA 0.652 5.186 4.527 0.011 0.000 0.309 86 F C -1.150 174.757 175.800 0.178 0.000 1.138 86 F CA -0.866 57.298 58.000 0.273 0.000 0.943 86 F CB 1.454 40.584 39.000 0.217 0.000 1.304 86 F HN 0.381 nan 8.300 nan 0.000 0.445 87 E N 1.470 121.794 120.200 0.206 0.000 2.158 87 E HA 0.450 4.806 4.350 0.010 0.000 0.271 87 E C 0.149 176.836 176.600 0.144 0.000 0.911 87 E CA -0.902 55.529 56.400 0.052 0.000 0.767 87 E CB 2.391 32.143 29.700 0.086 0.000 1.120 87 E HN 0.668 nan 8.360 nan 0.000 0.405 88 V N 3.337 123.281 119.914 0.050 0.000 2.546 88 V HA -0.303 3.824 4.120 0.010 0.000 0.254 88 V C 1.894 178.045 176.094 0.094 0.000 1.076 88 V CA 2.336 64.707 62.300 0.118 0.000 1.087 88 V CB -0.517 31.335 31.823 0.048 0.000 0.674 88 V HN 0.816 nan 8.190 nan 0.000 0.470 89 A N -0.317 122.543 122.820 0.067 0.000 2.067 89 A HA -0.237 4.089 4.320 0.010 0.000 0.219 89 A C 1.948 179.579 177.584 0.079 0.000 1.158 89 A CA 1.654 53.724 52.037 0.056 0.000 0.661 89 A CB -0.531 18.492 19.000 0.039 0.000 0.801 89 A HN 0.563 nan 8.150 nan 0.000 0.452 90 D N -1.444 119.026 120.400 0.117 0.000 2.392 90 D HA -0.019 4.627 4.640 0.010 0.000 0.228 90 D C 1.301 177.657 176.300 0.094 0.000 1.003 90 D CA 0.919 54.992 54.000 0.122 0.000 0.917 90 D CB 0.079 40.983 40.800 0.174 0.000 0.890 90 D HN 0.394 nan 8.370 nan 0.000 0.532 91 L N -1.665 119.607 121.223 0.081 0.000 2.713 91 L HA 0.255 4.601 4.340 0.010 0.000 0.223 91 L C 0.840 177.722 176.870 0.020 0.000 1.040 91 L CA 0.352 55.221 54.840 0.049 0.000 0.894 91 L CB 0.660 42.746 42.059 0.045 0.000 1.361 91 L HN -0.135 nan 8.230 nan 0.000 0.490 92 V N 1.085 121.009 119.914 0.017 0.000 3.159 92 V HA 0.465 4.592 4.120 0.010 0.000 0.333 92 V C 1.076 177.173 176.094 0.006 0.000 1.424 92 V CA 0.080 62.370 62.300 -0.016 0.000 1.125 92 V CB -0.165 31.636 31.823 -0.037 0.000 1.075 92 V HN 0.348 nan 8.190 nan 0.000 0.482 93 G N -0.209 108.609 108.800 0.029 0.000 2.484 93 G HA2 0.224 4.190 3.960 0.010 0.000 0.235 93 G HA3 0.224 4.190 3.960 0.010 0.000 0.235 93 G C 0.722 175.643 174.900 0.036 0.000 1.282 93 G CA -0.165 44.954 45.100 0.031 0.000 0.857 93 G HN 0.199 nan 8.290 nan 0.000 0.571 94 L N 2.447 123.688 121.223 0.031 0.000 2.056 94 L HA 0.143 4.490 4.340 0.010 0.000 0.207 94 L C 2.569 179.467 176.870 0.047 0.000 1.078 94 L CA 2.262 57.126 54.840 0.040 0.000 0.749 94 L CB -0.718 41.362 42.059 0.034 0.000 0.901 94 L HN 0.567 nan 8.230 nan 0.000 0.433 95 G N -1.049 107.776 108.800 0.042 0.000 3.262 95 G HA2 -0.107 3.860 3.960 0.010 0.000 0.222 95 G HA3 -0.107 3.860 3.960 0.010 0.000 0.222 95 G C 1.120 176.049 174.900 0.049 0.000 1.269 95 G CA 0.286 45.412 45.100 0.044 0.000 1.032 95 G HN 0.396 nan 8.290 nan 0.000 0.502 96 K N -0.120 120.314 120.400 0.057 0.000 2.609 96 K HA 0.365 4.691 4.320 0.010 0.000 0.195 96 K C -0.469 176.181 176.600 0.084 0.000 1.144 96 K CA -0.215 56.111 56.287 0.065 0.000 1.084 96 K CB 0.561 33.100 32.500 0.065 0.000 0.877 96 K HN 0.180 nan 8.250 nan 0.000 0.540 97 I N 3.036 123.658 120.570 0.087 0.000 2.560 97 I HA 0.270 4.446 4.170 0.010 0.000 0.283 97 I C -2.437 173.734 176.117 0.089 0.000 1.115 97 I CA -1.955 59.417 61.300 0.121 0.000 1.066 97 I CB 1.876 39.980 38.000 0.174 0.000 1.221 97 I HN -0.003 nan 8.210 nan 0.000 0.450 98 P HA 0.046 nan 4.420 nan 0.000 0.271 98 P C 0.642 177.967 177.300 0.042 0.000 1.233 98 P CA -0.363 62.760 63.100 0.040 0.000 0.789 98 P CB 0.826 32.537 31.700 0.018 0.000 0.951 99 L N -1.326 119.915 121.223 0.031 0.000 2.551 99 L HA 0.099 4.445 4.340 0.010 0.000 0.228 99 L C 1.918 178.798 176.870 0.016 0.000 1.153 99 L CA 1.174 56.032 54.840 0.030 0.000 0.851 99 L CB -1.627 40.447 42.059 0.025 0.000 0.959 99 L HN 0.262 nan 8.230 nan 0.000 0.451 100 E N 0.338 120.538 120.200 -0.000 0.000 2.077 100 E HA -0.132 4.224 4.350 0.010 0.000 0.193 100 E C 1.574 178.156 176.600 -0.030 0.000 0.989 100 E CA 0.941 57.330 56.400 -0.020 0.000 0.800 100 E CB 0.045 29.723 29.700 -0.036 0.000 0.746 100 E HN 0.320 nan 8.360 nan 0.000 0.452 101 K N 0.604 120.980 120.400 -0.039 0.000 2.358 101 K HA 0.117 4.444 4.320 0.010 0.000 0.197 101 K C -0.132 176.518 176.600 0.083 0.000 1.025 101 K CA -0.118 56.134 56.287 -0.059 0.000 1.104 101 K CB 0.399 32.728 32.500 -0.284 0.000 0.855 101 K HN -0.024 nan 8.250 nan 0.000 0.531 102 R N 2.450 123.002 120.500 0.086 0.000 2.723 102 R HA -0.057 4.289 4.340 0.010 0.000 0.358 102 R C -0.139 176.217 176.300 0.094 0.000 0.966 102 R CA 0.351 56.516 56.100 0.109 0.000 1.022 102 R CB -0.310 30.033 30.300 0.071 0.000 0.945 102 R HN -0.009 nan 8.270 nan 0.000 0.420 103 N N 4.182 122.958 118.700 0.127 0.000 2.675 103 N HA 0.125 4.871 4.740 0.010 0.000 0.254 103 N C -2.000 173.547 175.510 0.062 0.000 1.224 103 N CA -1.870 51.231 53.050 0.085 0.000 0.777 103 N CB 1.445 39.990 38.487 0.097 0.000 1.256 103 N HN 0.168 nan 8.380 nan 0.000 0.531 104 P HA -0.144 nan 4.420 nan 0.000 0.219 104 P C 1.144 178.440 177.300 -0.007 0.000 1.144 104 P CA 0.910 64.021 63.100 0.018 0.000 0.806 104 P CB 0.679 32.402 31.700 0.040 0.000 0.771 105 L N -1.256 119.965 121.223 -0.005 0.000 2.529 105 L HA 0.079 4.425 4.340 0.010 0.000 0.223 105 L C 2.342 179.189 176.870 -0.039 0.000 1.113 105 L CA 0.543 55.367 54.840 -0.025 0.000 0.861 105 L CB -0.374 41.674 42.059 -0.019 0.000 1.012 105 L HN -0.085 nan 8.230 nan 0.000 0.461 106 Q N -0.023 119.766 119.800 -0.018 0.000 2.282 106 Q HA 0.305 4.652 4.340 0.010 0.000 0.206 106 Q C 0.271 176.214 176.000 -0.096 0.000 0.878 106 Q CA 0.114 55.912 55.803 -0.008 0.000 0.944 106 Q CB 1.165 29.955 28.738 0.086 0.000 1.100 106 Q HN 0.433 nan 8.270 nan 0.000 0.509 107 I N 1.718 122.190 120.570 -0.164 0.000 2.396 107 I HA 0.105 4.281 4.170 0.010 0.000 0.292 107 I C 0.172 176.147 176.117 -0.237 0.000 0.999 107 I CA -0.206 60.900 61.300 -0.324 0.000 1.310 107 I CB 1.061 38.892 38.000 -0.282 0.000 1.404 107 I HN -0.170 nan 8.210 nan 0.000 0.496 108 Q N 3.736 123.376 119.800 -0.268 0.000 2.307 108 Q HA 0.280 4.627 4.340 0.010 0.000 0.262 108 Q C 0.297 176.211 176.000 -0.142 0.000 0.961 108 Q CA -0.423 55.275 55.803 -0.176 0.000 0.882 108 Q CB 1.764 30.415 28.738 -0.145 0.000 1.264 108 Q HN 0.763 nan 8.270 nan 0.000 0.446 109 T N -1.407 113.085 114.554 -0.103 0.000 3.129 109 T HA 0.087 4.443 4.350 0.010 0.000 0.267 109 T C 1.184 175.861 174.700 -0.038 0.000 1.018 109 T CA -0.396 61.668 62.100 -0.061 0.000 0.903 109 T CB 0.021 68.866 68.868 -0.038 0.000 1.067 109 T HN 0.646 nan 8.240 nan 0.000 0.549 110 R N 1.257 121.726 120.500 -0.052 0.000 2.193 110 R HA 0.117 4.463 4.340 0.010 0.000 0.229 110 R C 2.355 178.635 176.300 -0.034 0.000 1.110 110 R CA 1.483 57.560 56.100 -0.037 0.000 0.988 110 R CB -1.191 29.087 30.300 -0.037 0.000 0.871 110 R HN 0.318 nan 8.270 nan 0.000 0.458 111 G N 1.445 110.223 108.800 -0.037 0.000 2.462 111 G HA2 -0.205 3.762 3.960 0.010 0.000 0.220 111 G HA3 -0.205 3.762 3.960 0.010 0.000 0.220 111 G C 1.399 176.271 174.900 -0.048 0.000 1.121 111 G CA 1.007 46.083 45.100 -0.040 0.000 0.758 111 G HN 0.344 nan 8.290 nan 0.000 0.559 112 I N 1.015 121.579 120.570 -0.010 0.000 2.353 112 I HA -0.013 4.163 4.170 0.010 0.000 0.248 112 I C 3.039 179.144 176.117 -0.020 0.000 1.119 112 I CA 0.854 62.169 61.300 0.024 0.000 1.417 112 I CB -0.350 37.730 38.000 0.132 0.000 1.078 112 I HN 0.210 nan 8.210 nan 0.000 0.421 113 G N 0.461 109.250 108.800 -0.018 0.000 2.421 113 G HA2 -0.220 3.746 3.960 0.010 0.000 0.216 113 G HA3 -0.220 3.746 3.960 0.010 0.000 0.216 113 G C 1.492 176.320 174.900 -0.119 0.000 1.171 113 G CA 0.585 45.657 45.100 -0.047 0.000 0.775 113 G HN 0.374 nan 8.290 nan 0.000 0.543 114 E N -0.125 120.013 120.200 -0.104 0.000 2.049 114 E HA -0.147 4.209 4.350 0.010 0.000 0.198 114 E C 2.403 178.917 176.600 -0.144 0.000 1.007 114 E CA 0.891 57.222 56.400 -0.114 0.000 0.809 114 E CB -0.274 29.381 29.700 -0.075 0.000 0.749 114 E HN 0.290 nan 8.360 nan 0.000 0.450 115 L N 1.351 122.460 121.223 -0.190 0.000 2.012 115 L HA -0.217 4.130 4.340 0.010 0.000 0.210 115 L C 2.220 178.878 176.870 -0.353 0.000 1.073 115 L CA 1.708 56.355 54.840 -0.321 0.000 0.748 115 L CB -0.586 41.160 42.059 -0.520 0.000 0.891 115 L HN 0.249 nan 8.230 nan 0.000 0.431 116 I N -0.068 120.329 120.570 -0.287 0.000 2.163 116 I HA -0.365 3.811 4.170 0.010 0.000 0.243 116 I C 2.825 178.819 176.117 -0.206 0.000 1.085 116 I CA 1.324 62.504 61.300 -0.199 0.000 1.347 116 I CB -0.351 37.605 38.000 -0.074 0.000 1.044 116 I HN 0.337 nan 8.210 nan 0.000 0.408 117 R N -0.402 119.930 120.500 -0.280 0.000 2.083 117 R HA -0.243 4.103 4.340 0.010 0.000 0.237 117 R C 2.311 178.532 176.300 -0.131 0.000 1.137 117 R CA 1.894 57.777 56.100 -0.362 0.000 0.951 117 R CB -0.831 29.172 30.300 -0.495 0.000 0.851 117 R HN 0.540 nan 8.270 nan 0.000 0.434 118 H N 0.668 119.605 119.070 -0.222 0.000 2.387 118 H HA -0.064 4.498 4.556 0.011 0.000 0.299 118 H C 2.127 177.337 175.328 -0.197 0.000 1.099 118 H CA 1.213 57.151 56.048 -0.183 0.000 1.315 118 H CB 0.095 29.733 29.762 -0.207 0.000 1.380 118 H HN 0.087 nan 8.280 nan 0.000 0.513 119 L N 0.140 121.285 121.223 -0.131 0.000 2.083 119 L HA -0.184 4.162 4.340 0.010 0.000 0.209 119 L C 2.388 179.236 176.870 -0.038 0.000 1.083 119 L CA 1.021 55.746 54.840 -0.192 0.000 0.752 119 L CB -0.255 41.647 42.059 -0.263 0.000 0.899 119 L HN 0.390 nan 8.230 nan 0.000 0.433 120 I N -0.312 120.251 120.570 -0.012 0.000 2.252 120 I HA -0.245 3.932 4.170 0.010 0.000 0.245 120 I C 2.754 178.909 176.117 0.065 0.000 1.102 120 I CA 1.431 62.756 61.300 0.042 0.000 1.385 120 I CB -0.359 37.699 38.000 0.097 0.000 1.064 120 I HN 0.316 nan 8.210 nan 0.000 0.414 121 S N 0.159 115.900 115.700 0.069 0.000 2.442 121 S HA -0.159 4.317 4.470 0.010 0.000 0.236 121 S C 1.750 176.393 174.600 0.073 0.000 1.007 121 S CA 0.771 59.008 58.200 0.061 0.000 0.965 121 S CB -0.252 62.955 63.200 0.012 0.000 0.773 121 S HN 0.423 nan 8.310 nan 0.000 0.504 122 Q N 0.518 120.379 119.800 0.102 0.000 2.322 122 Q HA 0.224 4.571 4.340 0.010 0.000 0.203 122 Q C -0.066 175.977 176.000 0.072 0.000 0.923 122 Q CA 0.270 56.135 55.803 0.103 0.000 0.949 122 Q CB -0.159 28.649 28.738 0.117 0.000 1.039 122 Q HN 0.632 nan 8.270 nan 0.000 0.496 123 E N 0.073 120.308 120.200 0.059 0.000 2.513 123 E HA -0.188 4.168 4.350 0.010 0.000 0.257 123 E C -1.051 175.580 176.600 0.052 0.000 1.098 123 E CA 0.242 56.672 56.400 0.050 0.000 0.752 123 E CB -1.625 28.103 29.700 0.047 0.000 1.324 123 E HN 0.392 nan 8.360 nan 0.000 0.403 124 I N 0.719 121.319 120.570 0.049 0.000 2.342 124 I HA 0.115 4.291 4.170 0.010 0.000 0.291 124 I C 1.490 177.634 176.117 0.045 0.000 1.010 124 I CA -0.573 60.761 61.300 0.058 0.000 1.308 124 I CB 1.170 39.203 38.000 0.054 0.000 1.400 124 I HN -0.080 nan 8.210 nan 0.000 0.488 125 K N 4.418 124.855 120.400 0.062 0.000 2.308 125 K HA 0.194 4.520 4.320 0.010 0.000 0.197 125 K C -0.036 176.612 176.600 0.080 0.000 1.049 125 K CA 0.597 56.914 56.287 0.050 0.000 0.991 125 K CB 0.338 32.890 32.500 0.086 0.000 0.836 125 K HN 0.581 nan 8.250 nan 0.000 0.500 126 E N 1.249 121.512 120.200 0.105 0.000 2.155 126 E HA 0.399 4.755 4.350 0.010 0.000 0.264 126 E C -0.764 175.859 176.600 0.039 0.000 0.886 126 E CA -0.227 56.217 56.400 0.073 0.000 0.752 126 E CB 1.767 31.568 29.700 0.168 0.000 1.133 126 E HN 0.008 nan 8.360 nan 0.000 0.414 127 I N 3.382 123.895 120.570 -0.096 0.000 2.410 127 I HA 0.299 4.475 4.170 0.010 0.000 0.286 127 I C -1.088 174.893 176.117 -0.227 0.000 1.009 127 I CA -0.903 60.389 61.300 -0.013 0.000 1.111 127 I CB 0.896 38.940 38.000 0.073 0.000 1.262 127 I HN 0.444 nan 8.210 nan 0.000 0.443 128 Y N 6.540 126.880 120.300 0.066 0.000 2.331 128 Y HA 0.589 5.145 4.550 0.010 0.000 0.338 128 Y C 0.062 175.861 175.900 -0.168 0.000 0.976 128 Y CA -0.575 57.514 58.100 -0.018 0.000 1.137 128 Y CB 1.467 39.929 38.460 0.003 0.000 1.172 128 Y HN 0.334 nan 8.280 nan 0.000 0.478 129 I N 2.840 123.319 120.570 -0.152 0.000 2.433 129 I HA 0.528 4.704 4.170 0.010 0.000 0.292 129 I C 0.407 176.381 176.117 -0.238 0.000 1.001 129 I CA -0.903 60.130 61.300 -0.445 0.000 1.119 129 I CB 2.004 39.707 38.000 -0.496 0.000 1.289 129 I HN 0.745 nan 8.210 nan 0.000 0.438 130 G N 5.056 113.707 108.800 -0.249 0.000 2.332 130 G HA2 0.566 4.532 3.960 0.010 0.000 0.310 130 G HA3 0.566 4.532 3.960 0.010 0.000 0.310 130 G C -0.770 174.061 174.900 -0.115 0.000 1.123 130 G CA -0.308 44.717 45.100 -0.125 0.000 0.873 130 G HN 0.360 nan 8.290 nan 0.000 0.460 131 V N 2.033 121.897 119.914 -0.084 0.000 2.357 131 V HA 0.836 4.963 4.120 0.010 0.000 0.281 131 V C 0.500 176.542 176.094 -0.087 0.000 1.015 131 V CA -0.030 62.224 62.300 -0.076 0.000 0.827 131 V CB 0.773 32.555 31.823 -0.068 0.000 1.018 131 V HN 1.178 nan 8.190 nan 0.000 0.432 132 G N 1.789 110.540 108.800 -0.081 0.000 2.632 132 G HA2 0.580 4.546 3.960 0.010 0.000 0.292 132 G HA3 0.580 4.546 3.960 0.010 0.000 0.292 132 G C 0.335 175.190 174.900 -0.075 0.000 1.465 132 G CA 0.205 45.244 45.100 -0.101 0.000 0.824 132 G HN 1.372 nan 8.290 nan 0.000 0.509 133 G N -0.032 108.716 108.800 -0.088 0.000 2.341 133 G HA2 0.051 4.017 3.960 0.010 0.000 0.292 133 G HA3 0.051 4.017 3.960 0.010 0.000 0.292 133 G C 0.659 175.541 174.900 -0.030 0.000 1.021 133 G CA 1.511 46.584 45.100 -0.045 0.000 0.905 133 G HN 1.970 nan 8.290 nan 0.000 0.508 134 T N -3.631 110.891 114.554 -0.053 0.000 2.828 134 T HA 0.692 5.048 4.350 0.010 0.000 0.290 134 T C 1.234 175.930 174.700 -0.007 0.000 1.019 134 T CA 0.338 62.421 62.100 -0.029 0.000 1.031 134 T CB 2.098 70.941 68.868 -0.041 0.000 1.001 134 T HN 1.320 nan 8.240 nan 0.000 0.531 135 A N 0.570 123.391 122.820 0.002 0.000 2.469 135 A HA 0.479 4.805 4.320 0.010 0.000 0.245 135 A C 1.129 178.719 177.584 0.011 0.000 1.221 135 A CA -0.122 51.927 52.037 0.020 0.000 0.946 135 A CB -0.136 18.883 19.000 0.031 0.000 1.049 135 A HN 0.998 nan 8.150 nan 0.000 0.529 136 S N 0.120 115.815 115.700 -0.009 0.000 2.690 136 S HA 0.598 5.075 4.470 0.010 0.000 0.291 136 S C -0.450 174.156 174.600 0.010 0.000 1.138 136 S CA -0.737 57.452 58.200 -0.018 0.000 1.013 136 S CB 1.436 64.604 63.200 -0.054 0.000 1.053 136 S HN 0.183 nan 8.310 nan 0.000 0.539 137 N N 0.977 119.684 118.700 0.011 0.000 2.722 137 N HA 0.129 4.875 4.740 0.010 0.000 0.242 137 N C -1.294 174.225 175.510 0.015 0.000 1.398 137 N CA -0.219 52.855 53.050 0.040 0.000 0.755 137 N CB 0.958 39.489 38.487 0.074 0.000 1.268 137 N HN 0.845 nan 8.380 nan 0.000 0.522 138 D N 0.612 121.011 120.400 -0.002 0.000 2.501 138 D HA 0.191 4.837 4.640 0.010 0.000 0.224 138 D C 1.192 177.485 176.300 -0.012 0.000 1.202 138 D CA 0.315 54.285 54.000 -0.050 0.000 0.829 138 D CB -0.160 40.576 40.800 -0.107 0.000 1.023 138 D HN 0.528 nan 8.370 nan 0.000 0.499 139 G N 0.594 109.448 108.800 0.090 0.000 2.284 139 G HA2 -0.287 3.679 3.960 0.010 0.000 0.268 139 G HA3 -0.287 3.679 3.960 0.010 0.000 0.268 139 G C 1.244 176.354 174.900 0.350 0.000 0.980 139 G CA 0.879 46.120 45.100 0.234 0.000 0.631 139 G HN 1.517 nan 8.290 nan 0.000 0.548 140 G N -0.805 108.111 108.800 0.193 0.000 2.192 140 G HA2 -0.037 3.930 3.960 0.010 0.000 0.193 140 G HA3 -0.037 3.930 3.960 0.010 0.000 0.193 140 G C 1.227 176.208 174.900 0.136 0.000 0.999 140 G CA 0.925 46.176 45.100 0.251 0.000 0.659 140 G HN 1.772 nan 8.290 nan 0.000 0.503 141 I N -0.320 120.162 120.570 -0.147 0.000 2.248 141 I HA 0.136 4.312 4.170 0.010 0.000 0.248 141 I C 2.481 178.409 176.117 -0.314 0.000 1.107 141 I CA 2.395 63.392 61.300 -0.505 0.000 1.373 141 I CB -0.982 36.385 38.000 -1.055 0.000 1.055 141 I HN 0.188 nan 8.210 nan 0.000 0.418 142 G N 1.786 110.464 108.800 -0.203 0.000 2.450 142 G HA2 -0.174 3.793 3.960 0.010 0.000 0.220 142 G HA3 -0.174 3.793 3.960 0.010 0.000 0.220 142 G C 1.566 176.427 174.900 -0.065 0.000 1.130 142 G CA 1.205 46.230 45.100 -0.125 0.000 0.760 142 G HN 0.439 nan 8.290 nan 0.000 0.557 143 I N 1.583 122.140 120.570 -0.022 0.000 2.315 143 I HA -0.063 4.113 4.170 0.010 0.000 0.248 143 I C 3.155 179.227 176.117 -0.076 0.000 1.117 143 I CA 1.124 62.445 61.300 0.035 0.000 1.404 143 I CB -1.319 36.795 38.000 0.190 0.000 1.071 143 I HN 0.260 nan 8.210 nan 0.000 0.419 144 A N 1.023 123.624 122.820 -0.364 0.000 1.872 144 A HA -0.001 4.325 4.320 0.010 0.000 0.214 144 A C 2.516 180.015 177.584 -0.142 0.000 1.187 144 A CA 1.616 53.177 52.037 -0.794 0.000 0.614 144 A CB -0.765 17.317 19.000 -1.529 0.000 0.826 144 A HN 0.378 nan 8.150 nan 0.000 0.442 145 A N -0.720 122.130 122.820 0.050 0.000 2.125 145 A HA 0.186 4.513 4.320 0.010 0.000 0.219 145 A C 2.096 179.711 177.584 0.051 0.000 1.156 145 A CA 1.629 53.764 52.037 0.165 0.000 0.671 145 A CB -0.874 18.247 19.000 0.202 0.000 0.794 145 A HN 0.724 nan 8.150 nan 0.000 0.459 146 G N -1.411 107.394 108.800 0.008 0.000 2.939 146 G HA2 0.277 4.243 3.960 0.010 0.000 0.210 146 G HA3 0.277 4.243 3.960 0.010 0.000 0.210 146 G C 0.947 175.845 174.900 -0.004 0.000 1.160 146 G CA 0.167 45.262 45.100 -0.008 0.000 0.770 146 G HN 0.404 nan 8.290 nan 0.000 0.543 147 L N 0.068 121.322 121.223 0.051 0.000 2.910 147 L HA 0.364 4.710 4.340 0.010 0.000 0.252 147 L C 1.675 178.680 176.870 0.224 0.000 1.195 147 L CA 0.430 55.344 54.840 0.124 0.000 1.003 147 L CB 0.597 42.775 42.059 0.198 0.000 1.328 147 L HN 0.315 nan 8.230 nan 0.000 0.540 148 G N -1.418 107.467 108.800 0.142 0.000 2.339 148 G HA2 -0.285 3.681 3.960 0.010 0.000 0.209 148 G HA3 -0.285 3.681 3.960 0.010 0.000 0.209 148 G C 0.083 174.967 174.900 -0.027 0.000 1.015 148 G CA -0.586 44.554 45.100 0.066 0.000 0.635 148 G HN 0.107 nan 8.290 nan 0.000 0.499 149 Y N 2.298 122.489 120.300 -0.182 0.000 2.788 149 Y HA 0.425 4.981 4.550 0.011 0.000 0.341 149 Y C 1.265 176.801 175.900 -0.606 0.000 1.258 149 Y CA 0.792 58.657 58.100 -0.391 0.000 1.503 149 Y CB 0.329 38.502 38.460 -0.478 0.000 1.325 149 Y HN 0.364 nan 8.280 nan 0.000 0.614 150 Q N 2.152 121.549 119.800 -0.672 0.000 2.394 150 Q HA 0.612 4.958 4.340 0.010 0.000 0.273 150 Q C -1.682 173.647 176.000 -1.118 0.000 1.089 150 Q CA -0.845 54.519 55.803 -0.733 0.000 0.812 150 Q CB 2.292 30.797 28.738 -0.389 0.000 1.353 150 Q HN 0.496 nan 8.270 nan 0.000 0.438 151 F N 0.535 120.180 119.950 -0.508 0.000 2.563 151 F HA 0.608 5.142 4.527 0.011 0.000 0.316 151 F C -0.884 174.490 175.800 -0.709 0.000 1.076 151 F CA -0.845 56.902 58.000 -0.421 0.000 0.921 151 F CB 1.305 40.176 39.000 -0.215 0.000 1.209 151 F HN 0.385 nan 8.300 nan 0.000 0.462 152 Y N -0.161 120.248 120.300 0.182 0.000 2.524 152 Y HA 0.375 4.931 4.550 0.011 0.000 0.347 152 Y C -0.292 175.662 175.900 0.091 0.000 1.005 152 Y CA -1.566 56.596 58.100 0.103 0.000 1.025 152 Y CB 1.295 39.790 38.460 0.058 0.000 1.275 152 Y HN 0.623 nan 8.280 nan 0.000 0.460 153 D N -0.111 120.414 120.400 0.209 0.000 2.398 153 D HA -0.002 4.644 4.640 0.010 0.000 0.264 153 D C 1.008 177.379 176.300 0.118 0.000 1.263 153 D CA -0.280 53.797 54.000 0.128 0.000 1.037 153 D CB 0.387 41.239 40.800 0.086 0.000 1.101 153 D HN 0.767 nan 8.370 nan 0.000 0.551 154 E N -1.013 119.235 120.200 0.081 0.000 2.233 154 E HA -0.264 4.092 4.350 0.010 0.000 0.199 154 E C 0.375 177.008 176.600 0.054 0.000 1.004 154 E CA 1.813 58.251 56.400 0.064 0.000 0.819 154 E CB -0.039 29.689 29.700 0.048 0.000 0.738 154 E HN 0.632 nan 8.360 nan 0.000 0.478 155 D N -3.076 117.357 120.400 0.055 0.000 2.441 155 D HA 0.172 4.818 4.640 0.010 0.000 0.210 155 D C 0.986 177.305 176.300 0.031 0.000 1.102 155 D CA 0.456 54.478 54.000 0.037 0.000 0.840 155 D CB 1.027 41.846 40.800 0.030 0.000 0.990 155 D HN 0.163 nan 8.370 nan 0.000 0.505 156 G N -0.174 108.664 108.800 0.063 0.000 2.159 156 G HA2 -0.210 3.756 3.960 0.010 0.000 0.170 156 G HA3 -0.210 3.756 3.960 0.010 0.000 0.170 156 G C -0.578 174.395 174.900 0.120 0.000 1.007 156 G CA -0.610 44.510 45.100 0.032 0.000 0.672 156 G HN 0.353 nan 8.290 nan 0.000 0.507 157 N N 0.570 119.381 118.700 0.185 0.000 2.473 157 N HA 0.575 5.322 4.740 0.010 0.000 0.291 157 N C 0.540 176.219 175.510 0.282 0.000 1.083 157 N CA -0.112 53.062 53.050 0.207 0.000 0.951 157 N CB 1.302 39.855 38.487 0.110 0.000 1.164 157 N HN 0.440 nan 8.380 nan 0.000 0.480 158 A N 2.961 125.929 122.820 0.247 0.000 2.513 158 A HA 0.068 4.394 4.320 0.010 0.000 0.274 158 A C 0.301 177.886 177.584 0.002 0.000 1.115 158 A CA 0.113 52.176 52.037 0.045 0.000 0.792 158 A CB -0.606 18.415 19.000 0.035 0.000 1.053 158 A HN 0.600 nan 8.150 nan 0.000 0.515 159 L N 4.473 125.678 121.223 -0.029 0.000 2.397 159 L HA 0.239 4.585 4.340 0.010 0.000 0.271 159 L C -1.713 175.136 176.870 -0.035 0.000 1.148 159 L CA -1.638 53.193 54.840 -0.016 0.000 0.825 159 L CB 0.575 42.624 42.059 -0.016 0.000 1.117 159 L HN 0.480 nan 8.230 nan 0.000 0.456 160 P HA 0.071 nan 4.420 nan 0.000 0.271 160 P C -0.999 176.241 177.300 -0.101 0.000 1.233 160 P CA -0.373 62.696 63.100 -0.052 0.000 0.789 160 P CB 0.581 32.255 31.700 -0.042 0.000 0.951 161 A N 1.342 124.103 122.820 -0.098 0.000 2.478 161 A HA 0.563 4.890 4.320 0.010 0.000 0.327 161 A C 0.058 177.536 177.584 -0.177 0.000 1.431 161 A CA -0.136 51.803 52.037 -0.164 0.000 1.014 161 A CB -1.058 17.882 19.000 -0.100 0.000 1.143 161 A HN 0.732 nan 8.150 nan 0.000 0.532 162 C N -1.007 118.158 119.300 -0.224 0.000 3.292 162 C HA 0.709 5.175 4.460 0.010 0.000 0.338 162 C C 1.418 176.286 174.990 -0.204 0.000 1.323 162 C CA -0.082 58.825 59.018 -0.185 0.000 1.232 162 C CB 1.017 28.682 27.740 -0.125 0.000 1.517 162 C HN 1.121 nan 8.230 nan 0.000 0.470 163 G N 0.264 108.971 108.800 -0.155 0.000 2.505 163 G HA2 -0.296 3.670 3.960 0.010 0.000 0.220 163 G HA3 -0.296 3.670 3.960 0.010 0.000 0.220 163 G C 1.267 176.095 174.900 -0.121 0.000 1.145 163 G CA 1.967 46.987 45.100 -0.132 0.000 0.761 163 G HN 1.108 nan 8.290 nan 0.000 0.571 164 Q N 0.967 120.710 119.800 -0.096 0.000 2.112 164 Q HA -0.094 4.252 4.340 0.010 0.000 0.206 164 Q C 2.655 178.600 176.000 -0.092 0.000 0.987 164 Q CA 2.057 57.816 55.803 -0.073 0.000 0.858 164 Q CB -0.702 28.005 28.738 -0.052 0.000 0.905 164 Q HN 0.374 nan 8.270 nan 0.000 0.420 165 S N -0.170 115.448 115.700 -0.136 0.000 2.440 165 S HA -0.087 4.389 4.470 0.010 0.000 0.238 165 S C 1.624 176.121 174.600 -0.172 0.000 1.010 165 S CA 0.859 58.968 58.200 -0.151 0.000 0.972 165 S CB -0.274 62.801 63.200 -0.209 0.000 0.774 165 S HN 0.378 nan 8.310 nan 0.000 0.501 166 L N 0.855 121.956 121.223 -0.203 0.000 2.191 166 L HA -0.073 4.273 4.340 0.010 0.000 0.212 166 L C 1.912 178.743 176.870 -0.064 0.000 1.103 166 L CA 0.914 55.646 54.840 -0.180 0.000 0.769 166 L CB -0.430 41.529 42.059 -0.166 0.000 0.908 166 L HN 0.336 nan 8.230 nan 0.000 0.438 167 L N -0.760 120.435 121.223 -0.046 0.000 2.217 167 L HA -0.090 4.256 4.340 0.010 0.000 0.211 167 L C 1.401 178.273 176.870 0.002 0.000 1.107 167 L CA 0.748 55.582 54.840 -0.009 0.000 0.783 167 L CB -0.309 41.745 42.059 -0.008 0.000 0.919 167 L HN 0.380 nan 8.230 nan 0.000 0.442 168 N N 0.127 118.822 118.700 -0.009 0.000 2.187 168 N HA 0.104 4.850 4.740 0.010 0.000 0.212 168 N C 0.184 175.712 175.510 0.030 0.000 1.152 168 N CA -0.181 52.877 53.050 0.013 0.000 0.872 168 N CB 0.912 39.404 38.487 0.008 0.000 1.025 168 N HN 0.090 nan 8.380 nan 0.000 0.514 169 L N 1.689 122.924 121.223 0.019 0.000 2.597 169 L HA 0.102 4.448 4.340 0.010 0.000 0.271 169 L C 1.059 177.996 176.870 0.111 0.000 1.157 169 L CA 0.141 55.017 54.840 0.061 0.000 0.928 169 L CB 0.454 42.534 42.059 0.035 0.000 1.216 169 L HN 0.063 nan 8.230 nan 0.000 0.481 170 A N 3.283 126.187 122.820 0.140 0.000 1.984 170 A HA 0.405 4.731 4.320 0.010 0.000 0.203 170 A C 0.668 178.349 177.584 0.161 0.000 1.292 170 A CA 0.772 52.889 52.037 0.134 0.000 0.782 170 A CB -0.044 19.025 19.000 0.116 0.000 0.924 170 A HN 0.761 nan 8.150 nan 0.000 0.475 171 S N -1.564 114.267 115.700 0.218 0.000 2.556 171 S HA 0.673 5.150 4.470 0.010 0.000 0.271 171 S C -1.275 173.506 174.600 0.301 0.000 1.135 171 S CA -0.603 57.734 58.200 0.227 0.000 0.858 171 S CB 1.756 65.061 63.200 0.176 0.000 1.114 171 S HN 0.484 nan 8.310 nan 0.000 0.468 172 V N 1.577 121.636 119.914 0.243 0.000 2.577 172 V HA 0.693 4.819 4.120 0.010 0.000 0.303 172 V C -0.063 176.082 176.094 0.085 0.000 1.042 172 V CA -0.632 61.768 62.300 0.167 0.000 0.872 172 V CB 1.720 33.709 31.823 0.277 0.000 0.998 172 V HN 1.014 nan 8.190 nan 0.000 0.423 173 S N 2.632 118.340 115.700 0.013 0.000 2.475 173 S HA 0.351 4.827 4.470 0.010 0.000 0.281 173 S C 0.603 175.091 174.600 -0.188 0.000 1.198 173 S CA -0.347 57.843 58.200 -0.017 0.000 1.063 173 S CB 0.854 64.106 63.200 0.087 0.000 0.972 173 S HN 0.825 nan 8.310 nan 0.000 0.486 174 T N 4.996 119.432 114.554 -0.197 0.000 3.260 174 T HA 0.227 4.584 4.350 0.010 0.000 0.254 174 T C 0.992 175.512 174.700 -0.299 0.000 0.951 174 T CA -0.367 61.497 62.100 -0.393 0.000 0.918 174 T CB 0.027 68.748 68.868 -0.244 0.000 1.098 174 T HN 0.681 nan 8.240 nan 0.000 0.563 175 E N 1.972 122.041 120.200 -0.218 0.000 2.022 175 E HA -0.002 4.354 4.350 0.010 0.000 0.190 175 E C 0.923 177.435 176.600 -0.147 0.000 0.973 175 E CA 0.554 56.866 56.400 -0.146 0.000 0.816 175 E CB -0.114 29.532 29.700 -0.089 0.000 0.781 175 E HN 0.287 nan 8.360 nan 0.000 0.456 176 N N 1.993 120.611 118.700 -0.136 0.000 2.523 176 N HA -0.043 4.703 4.740 0.010 0.000 0.208 176 N C -0.394 175.056 175.510 -0.100 0.000 1.313 176 N CA 0.131 53.124 53.050 -0.095 0.000 0.853 176 N CB -0.430 38.021 38.487 -0.061 0.000 1.090 176 N HN 0.163 nan 8.380 nan 0.000 0.463 177 R N 0.333 120.721 120.500 -0.186 0.000 2.480 177 R HA -0.063 4.284 4.340 0.010 0.000 0.303 177 R C -0.497 175.813 176.300 0.016 0.000 0.985 177 R CA -0.381 55.621 56.100 -0.163 0.000 1.051 177 R CB -0.237 29.892 30.300 -0.286 0.000 0.935 177 R HN 0.224 nan 8.270 nan 0.000 0.410 178 Y N 3.511 123.819 120.300 0.014 0.000 2.526 178 Y HA 0.038 4.595 4.550 0.011 0.000 0.330 178 Y C -0.357 175.571 175.900 0.047 0.000 1.156 178 Y CA 0.253 58.370 58.100 0.028 0.000 1.419 178 Y CB 0.805 39.293 38.460 0.046 0.000 1.250 178 Y HN 0.540 nan 8.280 nan 0.000 0.540 179 K N 6.964 127.071 120.400 -0.488 0.000 2.234 179 K HA 0.307 4.634 4.320 0.010 0.000 0.277 179 K C -1.228 175.204 176.600 -0.280 0.000 1.038 179 K CA -0.665 55.462 56.287 -0.267 0.000 0.888 179 K CB 1.023 33.380 32.500 -0.239 0.000 1.091 179 K HN 0.506 nan 8.250 nan 0.000 0.467 180 I N 5.288 125.884 120.570 0.044 0.000 2.416 180 I HA 0.135 4.312 4.170 0.010 0.000 0.288 180 I C -1.991 174.139 176.117 0.022 0.000 1.051 180 I CA -2.325 59.057 61.300 0.136 0.000 1.375 180 I CB 0.236 38.334 38.000 0.162 0.000 1.407 180 I HN 0.395 nan 8.210 nan 0.000 0.516 181 P HA 0.007 nan 4.420 nan 0.000 0.266 181 P C 0.621 177.891 177.300 -0.051 0.000 1.195 181 P CA -0.070 63.012 63.100 -0.030 0.000 0.768 181 P CB 0.552 32.239 31.700 -0.021 0.000 0.838 182 E N 1.543 121.716 120.200 -0.046 0.000 2.338 182 E HA -0.169 4.187 4.350 0.010 0.000 0.197 182 E C 0.578 177.124 176.600 -0.091 0.000 1.007 182 E CA 0.819 57.192 56.400 -0.044 0.000 0.849 182 E CB 0.029 29.723 29.700 -0.011 0.000 0.774 182 E HN 0.463 nan 8.360 nan 0.000 0.506 183 D N -0.385 119.946 120.400 -0.114 0.000 2.358 183 D HA 0.007 4.653 4.640 0.010 0.000 0.224 183 D C -0.107 175.961 176.300 -0.386 0.000 1.123 183 D CA -0.117 53.793 54.000 -0.151 0.000 0.833 183 D CB 0.268 41.051 40.800 -0.028 0.000 0.946 183 D HN -0.091 nan 8.370 nan 0.000 0.505 184 V N 1.445 121.075 119.914 -0.472 0.000 2.459 184 V HA 0.254 4.381 4.120 0.010 0.000 0.295 184 V C -0.554 175.158 176.094 -0.637 0.000 1.029 184 V CA -0.729 61.310 62.300 -0.435 0.000 0.874 184 V CB 1.670 33.406 31.823 -0.144 0.000 0.985 184 V HN 0.272 nan 8.190 nan 0.000 0.438 185 H N 5.490 124.550 119.070 -0.017 0.000 2.762 185 H HA 0.491 5.053 4.556 0.010 0.000 0.310 185 H C -0.715 174.547 175.328 -0.110 0.000 1.004 185 H CA -0.424 55.592 56.048 -0.053 0.000 1.267 185 H CB 1.602 31.326 29.762 -0.062 0.000 1.437 185 H HN 0.457 nan 8.280 nan 0.000 0.498 186 I N 4.243 124.808 120.570 -0.008 0.000 2.307 186 I HA 0.287 4.463 4.170 0.010 0.000 0.289 186 I C 0.352 176.423 176.117 -0.078 0.000 1.021 186 I CA -0.353 60.915 61.300 -0.053 0.000 1.224 186 I CB 0.746 38.748 38.000 0.004 0.000 1.376 186 I HN 0.262 nan 8.210 nan 0.000 0.470 187 R N 6.598 126.987 120.500 -0.184 0.000 2.532 187 R HA 0.690 5.036 4.340 0.010 0.000 0.295 187 R C -0.825 175.431 176.300 -0.073 0.000 0.968 187 R CA -0.897 55.124 56.100 -0.131 0.000 0.916 187 R CB 2.434 32.621 30.300 -0.189 0.000 1.124 187 R HN 0.525 nan 8.270 nan 0.000 0.463 188 I N 3.832 124.387 120.570 -0.025 0.000 2.354 188 I HA 0.247 4.424 4.170 0.010 0.000 0.292 188 I C -0.148 175.972 176.117 0.005 0.000 0.989 188 I CA -0.620 60.666 61.300 -0.023 0.000 1.188 188 I CB 1.439 39.422 38.000 -0.028 0.000 1.342 188 I HN 0.327 nan 8.210 nan 0.000 0.457 189 L N 6.771 127.999 121.223 0.007 0.000 2.282 189 L HA 0.594 4.941 4.340 0.010 0.000 0.287 189 L C 0.270 177.128 176.870 -0.020 0.000 1.075 189 L CA -0.272 54.575 54.840 0.011 0.000 0.839 189 L CB 0.629 42.699 42.059 0.018 0.000 1.219 189 L HN 0.650 nan 8.230 nan 0.000 0.434 190 A N 2.434 125.243 122.820 -0.019 0.000 2.340 190 A HA 0.509 4.836 4.320 0.010 0.000 0.331 190 A C 0.256 177.825 177.584 -0.025 0.000 1.140 190 A CA -0.650 51.369 52.037 -0.031 0.000 0.801 190 A CB 0.875 19.857 19.000 -0.031 0.000 1.234 190 A HN 0.754 nan 8.150 nan 0.000 0.469 191 D N 0.930 121.310 120.400 -0.032 0.000 2.402 191 D HA 0.228 4.874 4.640 0.010 0.000 0.216 191 D C -0.239 176.057 176.300 -0.005 0.000 1.128 191 D CA 0.223 54.211 54.000 -0.020 0.000 0.833 191 D CB 0.151 40.936 40.800 -0.024 0.000 0.971 191 D HN 0.148 nan 8.370 nan 0.000 0.503 192 V N 0.502 120.413 119.914 -0.006 0.000 3.040 192 V HA 0.265 4.391 4.120 0.010 0.000 0.312 192 V C 0.902 177.014 176.094 0.029 0.000 1.115 192 V CA -0.918 61.401 62.300 0.032 0.000 0.998 192 V CB 2.333 34.178 31.823 0.036 0.000 1.042 192 V HN 0.024 nan 8.190 nan 0.000 0.433 193 V N -1.759 118.184 119.914 0.048 0.000 3.477 193 V HA 0.287 4.413 4.120 0.010 0.000 0.297 193 V C 0.701 176.817 176.094 0.036 0.000 1.433 193 V CA -0.186 62.130 62.300 0.027 0.000 1.052 193 V CB 0.242 32.075 31.823 0.017 0.000 0.895 193 V HN 0.665 nan 8.190 nan 0.000 0.438 194 S N 4.496 120.245 115.700 0.082 0.000 2.558 194 S HA 0.206 4.682 4.470 0.010 0.000 0.293 194 S C -1.809 172.818 174.600 0.045 0.000 1.292 194 S CA 0.134 58.393 58.200 0.097 0.000 1.063 194 S CB 0.416 63.767 63.200 0.252 0.000 0.831 194 S HN 0.600 nan 8.310 nan 0.000 0.499 195 P HA 0.259 nan 4.420 nan 0.000 0.279 195 P C 0.756 178.040 177.300 -0.027 0.000 1.276 195 P CA -0.697 62.387 63.100 -0.027 0.000 0.801 195 P CB 0.794 32.468 31.700 -0.043 0.000 1.127 196 L N -0.656 120.518 121.223 -0.080 0.000 1.994 196 L HA -0.100 4.246 4.340 0.010 0.000 0.208 196 L C 1.214 178.067 176.870 -0.028 0.000 1.071 196 L CA 1.859 56.646 54.840 -0.088 0.000 0.745 196 L CB -0.378 41.536 42.059 -0.241 0.000 0.892 196 L HN 0.403 nan 8.230 nan 0.000 0.431 197 C N -1.967 117.303 119.300 -0.050 0.000 2.871 197 C HA 0.862 5.328 4.460 0.010 0.000 0.351 197 C C 0.517 175.440 174.990 -0.113 0.000 1.338 197 C CA -0.391 58.601 59.018 -0.044 0.000 1.686 197 C CB 0.844 28.568 27.740 -0.027 0.000 2.135 197 C HN 0.685 nan 8.230 nan 0.000 0.476 198 G N -0.202 108.464 108.800 -0.223 0.000 2.498 198 G HA2 -0.044 3.922 3.960 0.010 0.000 0.651 198 G HA3 -0.044 3.922 3.960 0.010 0.000 0.651 198 G C -0.126 174.410 174.900 -0.607 0.000 1.284 198 G CA -0.281 44.597 45.100 -0.369 0.000 0.950 198 G HN 0.849 nan 8.290 nan 0.000 0.511 199 H N 0.520 119.304 119.070 -0.478 0.000 2.555 199 H HA 0.028 4.591 4.556 0.011 0.000 0.269 199 H C 2.054 177.247 175.328 -0.225 0.000 0.988 199 H CA 1.904 57.650 56.048 -0.504 0.000 1.178 199 H CB 0.494 30.065 29.762 -0.318 0.000 1.373 199 H HN 0.486 nan 8.280 nan 0.000 0.588 200 Q N -0.994 118.757 119.800 -0.081 0.000 2.139 200 Q HA 0.270 4.616 4.340 0.010 0.000 0.219 200 Q C 1.088 177.059 176.000 -0.048 0.000 0.805 200 Q CA 0.016 55.781 55.803 -0.063 0.000 1.024 200 Q CB 0.789 29.497 28.738 -0.050 0.000 1.163 200 Q HN 0.152 nan 8.270 nan 0.000 0.485 201 G N 0.322 109.096 108.800 -0.042 0.000 2.553 201 G HA2 0.413 4.379 3.960 0.010 0.000 0.278 201 G HA3 0.413 4.379 3.960 0.010 0.000 0.278 201 G C 0.806 175.761 174.900 0.092 0.000 1.349 201 G CA -0.212 44.897 45.100 0.014 0.000 1.037 201 G HN 0.233 nan 8.290 nan 0.000 0.508 202 A N -1.036 121.867 122.820 0.138 0.000 1.851 202 A HA -0.086 4.241 4.320 0.010 0.000 0.216 202 A C 2.509 180.219 177.584 0.210 0.000 1.195 202 A CA 2.815 54.990 52.037 0.231 0.000 0.622 202 A CB -1.326 17.767 19.000 0.154 0.000 0.831 202 A HN 0.589 nan 8.150 nan 0.000 0.444 203 T N -1.255 113.391 114.554 0.153 0.000 2.652 203 T HA -0.177 4.180 4.350 0.010 0.000 0.267 203 T C 1.819 176.444 174.700 -0.124 0.000 1.039 203 T CA 1.979 64.144 62.100 0.109 0.000 1.153 203 T CB -0.494 68.473 68.868 0.164 0.000 0.863 203 T HN 0.499 nan 8.240 nan 0.000 0.428 204 Y N 1.467 121.573 120.300 -0.323 0.000 2.242 204 Y HA -0.075 4.481 4.550 0.010 0.000 0.291 204 Y C 3.003 178.619 175.900 -0.472 0.000 1.137 204 Y CA 0.907 58.655 58.100 -0.586 0.000 1.181 204 Y CB -0.937 37.296 38.460 -0.378 0.000 0.989 204 Y HN 0.190 nan 8.280 nan 0.000 0.527 205 T N -0.871 113.547 114.554 -0.227 0.000 2.851 205 T HA -0.076 4.280 4.350 0.010 0.000 0.262 205 T C 0.901 175.138 174.700 -0.772 0.000 1.043 205 T CA 1.425 63.184 62.100 -0.568 0.000 1.140 205 T CB -0.322 68.070 68.868 -0.794 0.000 0.872 205 T HN 0.207 nan 8.240 nan 0.000 0.446 206 F N -0.081 119.861 119.950 -0.014 0.000 2.746 206 F HA 0.434 4.967 4.527 0.010 0.000 0.320 206 F C 2.145 177.974 175.800 0.048 0.000 1.097 206 F CA -0.755 57.255 58.000 0.016 0.000 1.195 206 F CB -0.334 38.678 39.000 0.020 0.000 1.056 206 F HN 0.119 nan 8.300 nan 0.000 0.562 207 G N 1.780 110.689 108.800 0.181 0.000 2.446 207 G HA2 -0.289 3.677 3.960 0.010 0.000 0.217 207 G HA3 -0.289 3.677 3.960 0.010 0.000 0.217 207 G C 1.950 177.024 174.900 0.290 0.000 1.168 207 G CA 1.358 46.613 45.100 0.259 0.000 0.771 207 G HN 0.227 nan 8.290 nan 0.000 0.551 208 K N 1.616 122.222 120.400 0.344 0.000 2.167 208 K HA -0.076 4.251 4.320 0.010 0.000 0.203 208 K C 2.239 178.927 176.600 0.147 0.000 1.052 208 K CA 1.525 57.962 56.287 0.251 0.000 0.956 208 K CB -1.033 31.667 32.500 0.332 0.000 0.735 208 K HN 0.547 nan 8.250 nan 0.000 0.451 209 Q N 0.871 120.758 119.800 0.144 0.000 2.468 209 Q HA -0.138 4.208 4.340 0.010 0.000 0.216 209 Q C -0.244 175.820 176.000 0.107 0.000 0.991 209 Q CA 1.276 57.152 55.803 0.122 0.000 0.900 209 Q CB 0.006 28.841 28.738 0.162 0.000 0.930 209 Q HN -0.026 nan 8.270 nan 0.000 0.473 210 K N -0.981 119.483 120.400 0.107 0.000 2.536 210 K HA 0.254 4.580 4.320 0.010 0.000 0.335 210 K C -0.400 176.245 176.600 0.075 0.000 1.390 210 K CA 0.579 56.915 56.287 0.082 0.000 1.083 210 K CB 0.787 33.335 32.500 0.079 0.000 1.416 210 K HN 0.285 nan 8.250 nan 0.000 0.509 211 G N 1.477 110.311 108.800 0.057 0.000 2.134 211 G HA2 -0.212 3.755 3.960 0.010 0.000 0.225 211 G HA3 -0.212 3.755 3.960 0.010 0.000 0.225 211 G C -0.738 174.171 174.900 0.015 0.000 1.944 211 G CA -0.333 44.792 45.100 0.042 0.000 1.512 211 G HN 0.348 nan 8.290 nan 0.000 0.493 212 L N 3.459 124.696 121.223 0.023 0.000 2.578 212 L HA 0.452 4.799 4.340 0.010 0.000 0.279 212 L C 0.493 177.265 176.870 -0.162 0.000 1.227 212 L CA 0.549 55.365 54.840 -0.039 0.000 0.900 212 L CB 0.053 42.134 42.059 0.036 0.000 1.144 212 L HN 0.737 nan 8.230 nan 0.000 0.496 213 D N 1.578 121.819 120.400 -0.265 0.000 2.283 213 D HA 0.250 4.896 4.640 0.010 0.000 0.248 213 D C 1.049 176.862 176.300 -0.813 0.000 1.072 213 D CA -0.016 53.764 54.000 -0.368 0.000 0.929 213 D CB 0.858 41.520 40.800 -0.230 0.000 1.182 213 D HN 0.562 nan 8.370 nan 0.000 0.433 214 S N 0.690 115.871 115.700 -0.865 0.000 2.419 214 S HA -0.297 4.179 4.470 0.010 0.000 0.235 214 S C 1.876 176.040 174.600 -0.727 0.000 1.019 214 S CA 1.435 58.888 58.200 -1.244 0.000 0.982 214 S CB -1.446 61.552 63.200 -0.337 0.000 0.789 214 S HN 0.762 nan 8.310 nan 0.000 0.490 215 T N -0.263 114.049 114.554 -0.402 0.000 2.881 215 T HA 0.078 4.435 4.350 0.010 0.000 0.270 215 T C 1.552 176.148 174.700 -0.174 0.000 1.068 215 T CA 0.984 62.962 62.100 -0.203 0.000 1.131 215 T CB -0.464 68.325 68.868 -0.131 0.000 0.871 215 T HN 0.303 nan 8.240 nan 0.000 0.479 216 M N -0.178 119.265 119.600 -0.261 0.000 2.494 216 M HA 0.310 4.797 4.480 0.010 0.000 0.232 216 M C 0.857 177.121 176.300 -0.060 0.000 1.137 216 M CA -0.135 55.083 55.300 -0.137 0.000 1.012 216 M CB -0.876 31.649 32.600 -0.124 0.000 1.567 216 M HN 0.162 nan 8.290 nan 0.000 0.486 217 F N 1.790 121.654 119.950 -0.145 0.000 2.046 217 F HA -0.189 4.343 4.527 0.008 0.000 0.297 217 F C 2.509 178.256 175.800 -0.089 0.000 1.123 217 F CA 1.331 59.152 58.000 -0.298 0.000 1.199 217 F CB -0.879 37.687 39.000 -0.722 0.000 0.972 217 F HN 0.225 nan 8.300 nan 0.000 0.474 218 E N 0.421 120.771 120.200 0.250 0.000 2.058 218 E HA -0.165 4.191 4.350 0.010 0.000 0.194 218 E C 2.465 179.169 176.600 0.174 0.000 0.997 218 E CA 1.569 58.130 56.400 0.267 0.000 0.801 218 E CB -0.649 29.172 29.700 0.203 0.000 0.746 218 E HN 0.216 nan 8.360 nan 0.000 0.450 219 V N 0.866 120.850 119.914 0.116 0.000 2.255 219 V HA -0.248 3.878 4.120 0.010 0.000 0.247 219 V C 2.642 178.790 176.094 0.089 0.000 1.051 219 V CA 1.655 64.004 62.300 0.082 0.000 1.018 219 V CB -0.851 30.999 31.823 0.046 0.000 0.641 219 V HN 0.050 nan 8.190 nan 0.000 0.445 220 V N 0.597 120.571 119.914 0.099 0.000 2.270 220 V HA -0.290 3.837 4.120 0.010 0.000 0.245 220 V C 2.380 178.556 176.094 0.136 0.000 1.043 220 V CA 2.459 64.819 62.300 0.101 0.000 1.014 220 V CB -0.768 31.118 31.823 0.105 0.000 0.645 220 V HN 0.637 nan 8.190 nan 0.000 0.447 221 D N -0.638 119.876 120.400 0.189 0.000 2.092 221 D HA -0.212 4.435 4.640 0.010 0.000 0.193 221 D C 2.270 178.655 176.300 0.141 0.000 0.994 221 D CA 1.447 55.567 54.000 0.200 0.000 0.828 221 D CB -0.077 40.922 40.800 0.332 0.000 0.963 221 D HN 0.295 nan 8.370 nan 0.000 0.450 222 Q N -0.170 119.705 119.800 0.126 0.000 2.079 222 Q HA -0.061 4.285 4.340 0.010 0.000 0.200 222 Q C 2.272 178.338 176.000 0.110 0.000 0.974 222 Q CA 1.318 57.178 55.803 0.096 0.000 0.840 222 Q CB -0.612 28.175 28.738 0.081 0.000 0.898 222 Q HN 0.417 nan 8.270 nan 0.000 0.430 223 A N 0.690 123.574 122.820 0.107 0.000 1.940 223 A HA -0.162 4.164 4.320 0.010 0.000 0.219 223 A C 2.159 179.833 177.584 0.151 0.000 1.176 223 A CA 1.138 53.237 52.037 0.103 0.000 0.631 223 A CB -0.614 18.425 19.000 0.065 0.000 0.814 223 A HN 0.308 nan 8.150 nan 0.000 0.446 224 I N -0.932 119.744 120.570 0.176 0.000 2.286 224 I HA -0.267 3.910 4.170 0.010 0.000 0.245 224 I C 2.769 179.112 176.117 0.377 0.000 1.104 224 I CA 1.663 63.134 61.300 0.285 0.000 1.397 224 I CB -0.237 37.914 38.000 0.252 0.000 1.072 224 I HN 0.525 nan 8.210 nan 0.000 0.417 225 Q N 0.763 120.707 119.800 0.241 0.000 2.124 225 Q HA -0.251 4.095 4.340 0.010 0.000 0.202 225 Q C 1.583 177.703 176.000 0.200 0.000 0.977 225 Q CA 1.821 57.744 55.803 0.199 0.000 0.850 225 Q CB 0.054 28.853 28.738 0.102 0.000 0.901 225 Q HN 0.453 nan 8.270 nan 0.000 0.429 226 D N -0.080 120.431 120.400 0.185 0.000 2.144 226 D HA -0.147 4.499 4.640 0.010 0.000 0.200 226 D C 1.563 177.979 176.300 0.193 0.000 0.978 226 D CA 0.790 54.885 54.000 0.159 0.000 0.833 226 D CB -0.354 40.529 40.800 0.138 0.000 0.961 226 D HN 0.287 nan 8.370 nan 0.000 0.470 227 F N 0.955 120.953 119.950 0.081 0.000 2.095 227 F HA -0.255 4.278 4.527 0.010 0.000 0.298 227 F C 2.023 177.810 175.800 -0.023 0.000 1.104 227 F CA 1.361 59.370 58.000 0.016 0.000 1.232 227 F CB -0.708 38.257 39.000 -0.059 0.000 0.987 227 F HN -0.071 nan 8.300 nan 0.000 0.475 228 Y N 0.759 120.958 120.300 -0.169 0.000 2.373 228 Y HA -0.094 4.462 4.550 0.011 0.000 0.293 228 Y C 2.438 178.248 175.900 -0.150 0.000 1.129 228 Y CA 1.334 59.268 58.100 -0.277 0.000 1.226 228 Y CB -0.486 37.900 38.460 -0.123 0.000 1.000 228 Y HN 0.087 nan 8.280 nan 0.000 0.549 229 E N 0.512 120.752 120.200 0.068 0.000 2.153 229 E HA -0.192 4.164 4.350 0.010 0.000 0.194 229 E C 1.705 178.314 176.600 0.016 0.000 0.988 229 E CA 1.220 57.649 56.400 0.048 0.000 0.811 229 E CB -0.116 29.622 29.700 0.063 0.000 0.746 229 E HN 0.552 nan 8.360 nan 0.000 0.466 230 K N 0.026 120.422 120.400 -0.007 0.000 2.186 230 K HA 0.020 4.346 4.320 0.010 0.000 0.202 230 K C 2.045 178.633 176.600 -0.020 0.000 1.052 230 K CA 0.495 56.787 56.287 0.009 0.000 0.965 230 K CB 0.424 32.961 32.500 0.063 0.000 0.746 230 K HN -0.067 nan 8.250 nan 0.000 0.457 231 V N -1.102 118.730 119.914 -0.137 0.000 3.151 231 V HA 0.144 4.271 4.120 0.010 0.000 0.241 231 V C -0.170 175.885 176.094 -0.065 0.000 1.173 231 V CA 0.585 62.836 62.300 -0.082 0.000 1.154 231 V CB 1.422 33.168 31.823 -0.129 0.000 0.898 231 V HN 0.063 nan 8.190 nan 0.000 0.473 232 S N -0.055 115.572 115.700 -0.120 0.000 2.440 232 S HA 0.411 4.888 4.470 0.010 0.000 0.142 232 S C -2.085 172.546 174.600 0.052 0.000 1.578 232 S CA -0.582 57.595 58.200 -0.037 0.000 1.260 232 S CB 1.294 64.420 63.200 -0.122 0.000 1.407 232 S HN 0.291 nan 8.310 nan 0.000 0.392 233 P HA -0.091 nan 4.420 nan 0.000 0.216 233 P C 1.497 178.797 177.300 -0.000 0.000 1.153 233 P CA 1.390 64.506 63.100 0.026 0.000 0.858 233 P CB 0.191 31.899 31.700 0.014 0.000 0.789 234 A N -0.955 121.856 122.820 -0.015 0.000 1.933 234 A HA -0.185 4.142 4.320 0.010 0.000 0.218 234 A C 2.196 179.743 177.584 -0.061 0.000 1.175 234 A CA 2.291 54.308 52.037 -0.033 0.000 0.628 234 A CB -1.962 17.020 19.000 -0.030 0.000 0.814 234 A HN 0.160 nan 8.150 nan 0.000 0.444 235 T N 0.718 115.227 114.554 -0.075 0.000 2.822 235 T HA -0.145 4.211 4.350 0.010 0.000 0.270 235 T C 1.505 176.077 174.700 -0.214 0.000 1.064 235 T CA 1.386 63.397 62.100 -0.148 0.000 1.131 235 T CB -0.464 68.301 68.868 -0.171 0.000 0.858 235 T HN 0.404 nan 8.240 nan 0.000 0.483 236 L N 0.067 121.182 121.223 -0.179 0.000 2.642 236 L HA -0.011 4.335 4.340 0.010 0.000 0.236 236 L C 2.252 179.054 176.870 -0.114 0.000 1.169 236 L CA 1.056 55.793 54.840 -0.171 0.000 0.851 236 L CB -0.266 41.741 42.059 -0.088 0.000 0.968 236 L HN 0.236 nan 8.230 nan 0.000 0.453 237 K N -0.658 119.685 120.400 -0.095 0.000 2.367 237 K HA 0.217 4.543 4.320 0.010 0.000 0.195 237 K C 0.448 177.008 176.600 -0.067 0.000 1.060 237 K CA -0.204 56.042 56.287 -0.068 0.000 1.022 237 K CB 0.603 33.074 32.500 -0.049 0.000 0.894 237 K HN 0.160 nan 8.250 nan 0.000 0.540 238 L N 2.950 124.124 121.223 -0.082 0.000 2.462 238 L HA 0.018 4.364 4.340 0.010 0.000 0.272 238 L C 0.041 176.875 176.870 -0.060 0.000 1.166 238 L CA 0.223 55.022 54.840 -0.069 0.000 0.880 238 L CB 0.253 42.264 42.059 -0.080 0.000 1.142 238 L HN -0.020 nan 8.230 nan 0.000 0.473 239 K N 2.839 123.214 120.400 -0.041 0.000 2.379 239 K HA 0.276 4.602 4.320 0.010 0.000 0.284 239 K C 0.936 177.521 176.600 -0.025 0.000 1.044 239 K CA 0.614 56.883 56.287 -0.029 0.000 0.974 239 K CB 0.834 33.323 32.500 -0.019 0.000 0.962 239 K HN 0.890 nan 8.250 nan 0.000 0.474 240 G N 1.940 110.730 108.800 -0.017 0.000 2.232 240 G HA2 -0.351 3.615 3.960 0.010 0.000 0.226 240 G HA3 -0.351 3.615 3.960 0.010 0.000 0.226 240 G C 1.031 175.915 174.900 -0.026 0.000 0.996 240 G CA 0.153 45.245 45.100 -0.013 0.000 0.626 240 G HN 0.656 nan 8.290 nan 0.000 0.509 241 A N 0.663 123.455 122.820 -0.047 0.000 2.139 241 A HA 0.287 4.613 4.320 0.010 0.000 0.221 241 A C 2.590 180.141 177.584 -0.054 0.000 1.159 241 A CA 2.289 54.283 52.037 -0.072 0.000 0.662 241 A CB -0.773 18.147 19.000 -0.134 0.000 0.796 241 A HN 1.677 nan 8.150 nan 0.000 0.463 242 G N -0.744 108.044 108.800 -0.021 0.000 2.572 242 G HA2 0.315 4.281 3.960 0.010 0.000 0.216 242 G HA3 0.315 4.281 3.960 0.010 0.000 0.216 242 G C 0.781 175.692 174.900 0.017 0.000 1.133 242 G CA 0.528 45.642 45.100 0.025 0.000 0.791 242 G HN 0.860 nan 8.290 nan 0.000 0.538 243 A N 0.057 122.860 122.820 -0.028 0.000 2.567 243 A HA 0.469 4.795 4.320 0.010 0.000 0.240 243 A C 1.619 179.151 177.584 -0.086 0.000 1.053 243 A CA 0.878 52.854 52.037 -0.101 0.000 0.755 243 A CB -0.438 18.509 19.000 -0.087 0.000 0.978 243 A HN 1.755 nan 8.150 nan 0.000 0.507 244 G N 1.270 109.985 108.800 -0.143 0.000 2.225 244 G HA2 0.197 4.163 3.960 0.010 0.000 0.264 244 G HA3 0.197 4.163 3.960 0.010 0.000 0.264 244 G C 1.530 176.413 174.900 -0.028 0.000 1.060 244 G CA 0.875 45.925 45.100 -0.084 0.000 0.833 244 G HN 2.838 nan 8.290 nan 0.000 0.498 245 G N -1.498 107.294 108.800 -0.012 0.000 2.187 245 G HA2 0.240 4.206 3.960 0.010 0.000 0.261 245 G HA3 0.240 4.206 3.960 0.010 0.000 0.261 245 G C 1.817 176.758 174.900 0.069 0.000 1.000 245 G CA 1.092 46.222 45.100 0.050 0.000 0.718 245 G HN 2.721 nan 8.290 nan 0.000 0.519 246 G N -1.167 107.668 108.800 0.058 0.000 2.253 246 G HA2 -0.231 3.736 3.960 0.010 0.000 0.209 246 G HA3 -0.231 3.736 3.960 0.010 0.000 0.209 246 G C 1.281 176.248 174.900 0.112 0.000 0.997 246 G CA 0.499 45.654 45.100 0.091 0.000 0.640 246 G HN 0.987 nan 8.290 nan 0.000 0.496 247 I N 1.591 122.209 120.570 0.081 0.000 2.236 247 I HA -0.221 3.955 4.170 0.010 0.000 0.249 247 I C 3.161 179.325 176.117 0.078 0.000 1.102 247 I CA 1.978 63.331 61.300 0.088 0.000 1.365 247 I CB -0.273 37.756 38.000 0.048 0.000 1.051 247 I HN 0.407 nan 8.210 nan 0.000 0.420 248 A N 0.631 123.470 122.820 0.032 0.000 1.933 248 A HA -0.126 4.200 4.320 0.010 0.000 0.218 248 A C 2.423 180.015 177.584 0.014 0.000 1.175 248 A CA 1.861 53.903 52.037 0.009 0.000 0.628 248 A CB -1.312 17.675 19.000 -0.021 0.000 0.814 248 A HN 0.472 nan 8.150 nan 0.000 0.444 249 G N -0.538 108.271 108.800 0.014 0.000 2.404 249 G HA2 0.052 4.018 3.960 0.010 0.000 0.215 249 G HA3 0.052 4.018 3.960 0.010 0.000 0.215 249 G C 1.571 176.525 174.900 0.090 0.000 1.174 249 G CA 1.223 46.306 45.100 -0.028 0.000 0.780 249 G HN 0.694 nan 8.290 nan 0.000 0.537 250 G N 1.078 110.046 108.800 0.280 0.000 2.491 250 G HA2 -0.223 3.744 3.960 0.010 0.000 0.218 250 G HA3 -0.223 3.744 3.960 0.010 0.000 0.218 250 G C 1.842 176.901 174.900 0.266 0.000 1.180 250 G CA 0.968 46.338 45.100 0.450 0.000 0.774 250 G HN 0.416 nan 8.290 nan 0.000 0.562 251 L N -0.049 121.280 121.223 0.176 0.000 1.990 251 L HA -0.191 4.156 4.340 0.010 0.000 0.213 251 L C 3.153 180.051 176.870 0.047 0.000 1.072 251 L CA 1.339 56.251 54.840 0.120 0.000 0.755 251 L CB -0.730 41.377 42.059 0.079 0.000 0.889 251 L HN 0.278 nan 8.230 nan 0.000 0.432 252 C N -0.491 118.806 119.300 -0.005 0.000 2.413 252 C HA -0.192 4.274 4.460 0.010 0.000 0.276 252 C C 3.140 178.064 174.990 -0.110 0.000 1.236 252 C CA 0.796 59.786 59.018 -0.047 0.000 1.735 252 C CB -1.143 26.561 27.740 -0.060 0.000 2.031 252 C HN 0.645 nan 8.230 nan 0.000 0.474 253 A N -0.138 122.530 122.820 -0.253 0.000 1.873 253 A HA -0.014 4.313 4.320 0.010 0.000 0.215 253 A C 1.668 178.930 177.584 -0.537 0.000 1.186 253 A CA 1.478 53.200 52.037 -0.526 0.000 0.616 253 A CB -0.660 17.761 19.000 -0.966 0.000 0.823 253 A HN 0.606 nan 8.150 nan 0.000 0.442 254 F N -1.640 118.339 119.950 0.047 0.000 2.749 254 F HA 0.461 4.994 4.527 0.010 0.000 0.300 254 F C 1.743 177.612 175.800 0.115 0.000 1.103 254 F CA 0.523 58.558 58.000 0.059 0.000 1.342 254 F CB 0.456 39.414 39.000 -0.071 0.000 1.098 254 F HN 0.221 nan 8.300 nan 0.000 0.586 255 A N -0.755 122.179 122.820 0.190 0.000 2.603 255 A HA 0.328 4.655 4.320 0.010 0.000 0.277 255 A C 0.724 178.366 177.584 0.096 0.000 1.158 255 A CA -0.185 51.947 52.037 0.159 0.000 0.962 255 A CB -0.017 19.066 19.000 0.139 0.000 1.189 255 A HN 0.084 nan 8.150 nan 0.000 0.552 256 Q N -1.117 118.722 119.800 0.065 0.000 2.435 256 Q HA -0.217 4.129 4.340 0.010 0.000 0.286 256 Q C 0.290 176.308 176.000 0.029 0.000 1.229 256 Q CA 0.919 56.744 55.803 0.037 0.000 0.884 256 Q CB -2.405 26.361 28.738 0.047 0.000 1.245 256 Q HN 1.054 nan 8.270 nan 0.000 0.488 257 A N -0.532 122.301 122.820 0.022 0.000 2.340 257 A HA 0.715 5.041 4.320 0.010 0.000 0.268 257 A C 0.366 177.950 177.584 -0.001 0.000 1.100 257 A CA -0.008 52.036 52.037 0.012 0.000 0.803 257 A CB 1.050 20.060 19.000 0.016 0.000 1.043 257 A HN 0.204 nan 8.150 nan 0.000 0.488 258 S N 0.069 115.766 115.700 -0.004 0.000 2.638 258 S HA 0.632 5.108 4.470 0.010 0.000 0.298 258 S C -0.422 174.172 174.600 -0.010 0.000 1.111 258 S CA -0.313 57.884 58.200 -0.006 0.000 1.027 258 S CB 1.044 64.245 63.200 0.001 0.000 1.064 258 S HN 0.525 nan 8.310 nan 0.000 0.525 259 I N 2.613 123.178 120.570 -0.009 0.000 2.330 259 I HA 0.377 4.554 4.170 0.010 0.000 0.289 259 I C -0.219 175.899 176.117 0.003 0.000 1.001 259 I CA -0.596 60.699 61.300 -0.007 0.000 1.193 259 I CB 1.096 39.087 38.000 -0.015 0.000 1.345 259 I HN 0.372 nan 8.210 nan 0.000 0.461 260 V N 2.187 122.110 119.914 0.016 0.000 3.103 260 V HA 0.525 4.652 4.120 0.010 0.000 0.318 260 V C 0.303 176.410 176.094 0.021 0.000 1.114 260 V CA -0.852 61.464 62.300 0.026 0.000 1.020 260 V CB 1.768 33.625 31.823 0.057 0.000 1.085 260 V HN 0.661 nan 8.190 nan 0.000 0.446 261 S N 1.166 116.876 115.700 0.017 0.000 2.509 261 S HA 0.284 4.761 4.470 0.010 0.000 0.287 261 S C 1.421 176.023 174.600 0.004 0.000 1.248 261 S CA 0.287 58.489 58.200 0.005 0.000 1.089 261 S CB 0.115 63.314 63.200 -0.001 0.000 0.900 261 S HN 1.449 nan 8.310 nan 0.000 0.496 262 G N 5.271 114.068 108.800 -0.005 0.000 2.433 262 G HA2 -0.191 3.775 3.960 0.010 0.000 0.216 262 G HA3 -0.191 3.775 3.960 0.010 0.000 0.216 262 G C 1.238 176.119 174.900 -0.031 0.000 1.186 262 G CA 1.002 46.095 45.100 -0.012 0.000 0.779 262 G HN 0.735 nan 8.290 nan 0.000 0.543 263 I N 1.045 121.591 120.570 -0.040 0.000 2.142 263 I HA -0.128 4.049 4.170 0.010 0.000 0.240 263 I C 2.160 178.229 176.117 -0.079 0.000 1.078 263 I CA 1.785 63.046 61.300 -0.065 0.000 1.343 263 I CB -0.239 37.720 38.000 -0.068 0.000 1.046 263 I HN 0.065 nan 8.210 nan 0.000 0.405 264 D N -0.238 120.127 120.400 -0.058 0.000 2.123 264 D HA -0.174 4.472 4.640 0.010 0.000 0.196 264 D C 2.170 178.442 176.300 -0.046 0.000 0.992 264 D CA 1.994 55.963 54.000 -0.053 0.000 0.833 264 D CB -0.324 40.460 40.800 -0.027 0.000 0.954 264 D HN 0.379 nan 8.370 nan 0.000 0.455 265 T N 0.226 114.759 114.554 -0.035 0.000 2.746 265 T HA -0.168 4.188 4.350 0.010 0.000 0.267 265 T C 2.170 176.806 174.700 -0.106 0.000 1.039 265 T CA 1.128 63.199 62.100 -0.048 0.000 1.142 265 T CB -0.550 68.317 68.868 -0.003 0.000 0.866 265 T HN 0.296 nan 8.240 nan 0.000 0.444 266 C N 1.270 120.513 119.300 -0.096 0.000 2.429 266 C HA 0.039 4.505 4.460 0.010 0.000 0.277 266 C C 2.579 177.519 174.990 -0.083 0.000 1.262 266 C CA 0.394 59.350 59.018 -0.102 0.000 1.733 266 C CB -1.572 26.118 27.740 -0.083 0.000 2.010 266 C HN 0.555 nan 8.230 nan 0.000 0.483 267 L N 0.623 121.792 121.223 -0.089 0.000 2.131 267 L HA -0.092 4.254 4.340 0.010 0.000 0.210 267 L C 2.409 179.291 176.870 0.019 0.000 1.092 267 L CA 1.643 56.446 54.840 -0.062 0.000 0.759 267 L CB -0.759 41.205 42.059 -0.158 0.000 0.903 267 L HN 0.395 nan 8.230 nan 0.000 0.435 268 D N 0.204 120.594 120.400 -0.017 0.000 2.123 268 D HA -0.111 4.536 4.640 0.010 0.000 0.200 268 D C 2.432 178.715 176.300 -0.028 0.000 0.976 268 D CA 1.054 55.050 54.000 -0.007 0.000 0.831 268 D CB -0.075 40.713 40.800 -0.021 0.000 0.974 268 D HN 0.269 nan 8.370 nan 0.000 0.469 269 L N 1.157 122.330 121.223 -0.084 0.000 2.012 269 L HA -0.124 4.222 4.340 0.010 0.000 0.210 269 L C 2.492 179.339 176.870 -0.038 0.000 1.073 269 L CA 0.955 55.735 54.840 -0.100 0.000 0.748 269 L CB -0.542 41.407 42.059 -0.184 0.000 0.891 269 L HN 0.103 nan 8.230 nan 0.000 0.431 270 I N -3.590 116.974 120.570 -0.011 0.000 3.444 270 I HA 0.039 4.216 4.170 0.010 0.000 0.287 270 I C 0.083 176.234 176.117 0.057 0.000 1.302 270 I CA 0.133 61.450 61.300 0.027 0.000 1.368 270 I CB -0.420 37.610 38.000 0.050 0.000 1.048 270 I HN 0.149 nan 8.210 nan 0.000 0.487 271 D N 1.086 121.522 120.400 0.058 0.000 2.746 271 D HA -0.296 4.351 4.640 0.010 0.000 0.241 271 D C 0.409 176.766 176.300 0.094 0.000 1.140 271 D CA 0.438 54.475 54.000 0.062 0.000 0.707 271 D CB -1.295 39.521 40.800 0.026 0.000 1.034 271 D HN 0.554 nan 8.370 nan 0.000 0.423 272 F N 0.942 120.881 119.950 -0.018 0.000 2.146 272 F HA -0.096 4.438 4.527 0.011 0.000 0.298 272 F C 1.946 177.738 175.800 -0.013 0.000 1.096 272 F CA 1.719 59.710 58.000 -0.015 0.000 1.275 272 F CB 0.114 39.105 39.000 -0.015 0.000 1.008 272 F HN 0.069 nan 8.300 nan 0.000 0.480 273 D N 0.984 121.425 120.400 0.067 0.000 2.126 273 D HA -0.260 4.386 4.640 0.010 0.000 0.190 273 D C 2.033 178.247 176.300 -0.142 0.000 1.001 273 D CA 2.308 56.286 54.000 -0.036 0.000 0.841 273 D CB -0.489 40.338 40.800 0.044 0.000 0.949 273 D HN 0.431 nan 8.370 nan 0.000 0.446 274 K N 1.412 121.754 120.400 -0.096 0.000 2.097 274 K HA -0.040 4.286 4.320 0.010 0.000 0.205 274 K C 1.855 178.366 176.600 -0.148 0.000 1.050 274 K CA 0.980 57.209 56.287 -0.096 0.000 0.938 274 K CB -0.300 32.168 32.500 -0.053 0.000 0.718 274 K HN -0.028 nan 8.250 nan 0.000 0.442 275 K N 0.655 120.938 120.400 -0.195 0.000 2.152 275 K HA -0.082 4.244 4.320 0.010 0.000 0.206 275 K C 1.520 177.941 176.600 -0.298 0.000 1.048 275 K CA 1.687 57.841 56.287 -0.221 0.000 0.933 275 K CB -0.109 32.262 32.500 -0.216 0.000 0.721 275 K HN 0.306 nan 8.250 nan 0.000 0.447 276 V N -1.918 117.731 119.914 -0.440 0.000 3.319 276 V HA 0.070 4.196 4.120 0.010 0.000 0.317 276 V C 1.695 177.652 176.094 -0.228 0.000 1.411 276 V CA 0.377 62.445 62.300 -0.387 0.000 1.112 276 V CB 0.306 31.762 31.823 -0.611 0.000 1.031 276 V HN 0.137 nan 8.190 nan 0.000 0.448 277 S N 0.503 116.097 115.700 -0.178 0.000 2.365 277 S HA -0.216 4.261 4.470 0.010 0.000 0.225 277 S C 1.114 175.663 174.600 -0.085 0.000 1.039 277 S CA 1.928 60.063 58.200 -0.109 0.000 1.033 277 S CB -0.398 62.752 63.200 -0.083 0.000 0.887 277 S HN 0.607 nan 8.310 nan 0.000 0.447 278 D N 0.704 121.052 120.400 -0.085 0.000 2.739 278 D HA 0.544 5.190 4.640 0.010 0.000 0.335 278 D C -1.152 175.104 176.300 -0.074 0.000 1.216 278 D CA -0.262 53.697 54.000 -0.068 0.000 0.808 278 D CB 1.033 41.801 40.800 -0.053 0.000 1.121 278 D HN 0.216 nan 8.370 nan 0.000 0.499 279 V N 0.537 120.399 119.914 -0.085 0.000 3.096 279 V HA 0.424 4.551 4.120 0.010 0.000 0.319 279 V C 0.217 176.266 176.094 -0.075 0.000 1.103 279 V CA -0.434 61.814 62.300 -0.087 0.000 1.016 279 V CB 2.225 33.982 31.823 -0.111 0.000 1.090 279 V HN 0.156 nan 8.190 nan 0.000 0.449 280 D N 1.645 121.998 120.400 -0.078 0.000 2.422 280 D HA 0.203 4.849 4.640 0.010 0.000 0.218 280 D C -0.264 175.991 176.300 -0.074 0.000 1.047 280 D CA 0.460 54.418 54.000 -0.071 0.000 0.885 280 D CB 1.513 42.269 40.800 -0.073 0.000 1.035 280 D HN 0.227 nan 8.370 nan 0.000 0.502 281 L N 1.039 122.207 121.223 -0.092 0.000 2.455 281 L HA 0.394 4.740 4.340 0.010 0.000 0.264 281 L C -1.698 175.130 176.870 -0.069 0.000 0.968 281 L CA -0.735 54.051 54.840 -0.090 0.000 0.827 281 L CB 2.554 44.520 42.059 -0.154 0.000 1.317 281 L HN -0.342 nan 8.230 nan 0.000 0.407 282 V N 5.683 125.585 119.914 -0.019 0.000 2.495 282 V HA 0.563 4.689 4.120 0.010 0.000 0.298 282 V C -0.368 175.761 176.094 0.059 0.000 1.031 282 V CA -0.572 61.748 62.300 0.033 0.000 0.871 282 V CB 1.781 33.656 31.823 0.087 0.000 0.988 282 V HN 0.503 nan 8.190 nan 0.000 0.432 283 I N 5.023 125.647 120.570 0.089 0.000 2.412 283 I HA 0.589 4.765 4.170 0.010 0.000 0.296 283 I C 0.065 176.255 176.117 0.121 0.000 0.987 283 I CA -0.212 61.165 61.300 0.128 0.000 1.180 283 I CB 1.649 39.767 38.000 0.197 0.000 1.340 283 I HN 0.368 nan 8.210 nan 0.000 0.455 284 V N 4.380 124.361 119.914 0.111 0.000 3.119 284 V HA 1.029 5.155 4.120 0.010 0.000 0.311 284 V C -0.188 175.976 176.094 0.118 0.000 1.259 284 V CA -0.041 62.313 62.300 0.091 0.000 1.067 284 V CB 2.274 34.126 31.823 0.048 0.000 1.123 284 V HN 1.016 nan 8.190 nan 0.000 0.463 285 G N 1.288 110.154 108.800 0.110 0.000 2.353 285 G HA2 0.486 4.452 3.960 0.010 0.000 0.308 285 G HA3 0.486 4.452 3.960 0.010 0.000 0.308 285 G C -1.434 173.554 174.900 0.147 0.000 1.418 285 G CA 0.067 45.255 45.100 0.146 0.000 0.966 285 G HN 1.282 nan 8.290 nan 0.000 0.638 286 E N -1.650 118.554 120.200 0.007 0.000 2.442 286 E HA 0.632 4.988 4.350 0.010 0.000 0.278 286 E C 1.044 177.101 176.600 -0.904 0.000 1.082 286 E CA -0.381 55.887 56.400 -0.220 0.000 0.861 286 E CB 0.585 30.218 29.700 -0.112 0.000 1.462 286 E HN 1.296 nan 8.360 nan 0.000 0.458 287 G N 0.405 108.628 108.800 -0.962 0.000 2.446 287 G HA2 -0.201 3.765 3.960 0.010 0.000 0.217 287 G HA3 -0.201 3.765 3.960 0.010 0.000 0.217 287 G C 0.617 175.233 174.900 -0.474 0.000 1.168 287 G CA 0.857 45.386 45.100 -0.952 0.000 0.771 287 G HN 0.343 nan 8.290 nan 0.000 0.551 288 R N -0.305 120.035 120.500 -0.268 0.000 2.507 288 R HA 0.336 4.682 4.340 0.010 0.000 0.298 288 R C -1.651 174.595 176.300 -0.090 0.000 1.087 288 R CA -0.816 55.199 56.100 -0.142 0.000 0.917 288 R CB 1.091 31.339 30.300 -0.085 0.000 1.173 288 R HN 0.123 nan 8.270 nan 0.000 0.472 289 L N 5.644 126.831 121.223 -0.061 0.000 2.385 289 L HA 0.225 4.572 4.340 0.010 0.000 0.285 289 L C -0.886 175.981 176.870 -0.005 0.000 1.125 289 L CA 0.166 54.999 54.840 -0.012 0.000 0.890 289 L CB 0.269 42.346 42.059 0.030 0.000 1.251 289 L HN 0.573 nan 8.230 nan 0.000 0.445 290 D N 1.749 122.143 120.400 -0.010 0.000 2.326 290 D HA 0.406 5.052 4.640 0.010 0.000 0.251 290 D C 0.687 176.977 176.300 -0.017 0.000 1.023 290 D CA -0.815 53.176 54.000 -0.016 0.000 0.966 290 D CB 1.080 41.869 40.800 -0.017 0.000 1.156 290 D HN 0.095 nan 8.370 nan 0.000 0.494 291 R N -0.222 120.259 120.500 -0.033 0.000 2.087 291 R HA -0.020 4.326 4.340 0.010 0.000 0.216 291 R C 1.839 178.119 176.300 -0.032 0.000 1.114 291 R CA 0.739 56.812 56.100 -0.045 0.000 1.002 291 R CB -0.533 29.727 30.300 -0.067 0.000 0.903 291 R HN 0.555 nan 8.270 nan 0.000 0.445 292 Q N 0.322 120.105 119.800 -0.028 0.000 2.325 292 Q HA -0.099 4.247 4.340 0.010 0.000 0.211 292 Q C 0.941 176.934 176.000 -0.013 0.000 0.988 292 Q CA 1.613 57.403 55.803 -0.022 0.000 0.887 292 Q CB -0.110 28.615 28.738 -0.021 0.000 0.915 292 Q HN 0.110 nan 8.270 nan 0.000 0.440 293 S N -1.615 114.081 115.700 -0.007 0.000 3.021 293 S HA 0.195 4.672 4.470 0.010 0.000 0.252 293 S C 0.698 175.301 174.600 0.005 0.000 0.996 293 S CA -0.303 57.898 58.200 0.002 0.000 1.084 293 S CB -0.180 63.026 63.200 0.010 0.000 1.021 293 S HN 0.338 nan 8.310 nan 0.000 0.566 294 L N 2.849 124.072 121.223 0.000 0.000 1.951 294 L HA 0.146 4.492 4.340 0.010 0.000 0.222 294 L C 1.412 178.299 176.870 0.027 0.000 1.078 294 L CA 2.299 57.148 54.840 0.015 0.000 0.778 294 L CB -0.830 41.226 42.059 -0.005 0.000 0.893 294 L HN 0.475 nan 8.230 nan 0.000 0.436 295 A N -1.038 121.793 122.820 0.019 0.000 2.476 295 A HA 0.426 4.752 4.320 0.010 0.000 0.275 295 A C 1.125 178.717 177.584 0.013 0.000 1.133 295 A CA 0.538 52.587 52.037 0.020 0.000 0.797 295 A CB -0.885 18.123 19.000 0.013 0.000 1.081 295 A HN 0.979 nan 8.150 nan 0.000 0.510 296 G N 2.212 111.019 108.800 0.011 0.000 2.545 296 G HA2 -0.153 3.814 3.960 0.010 0.000 0.195 296 G HA3 -0.153 3.814 3.960 0.010 0.000 0.195 296 G C 0.393 175.293 174.900 0.000 0.000 1.009 296 G CA -0.133 44.969 45.100 0.004 0.000 0.703 296 G HN 0.651 nan 8.290 nan 0.000 0.479 297 K N 1.106 121.510 120.400 0.007 0.000 2.440 297 K HA 0.477 4.803 4.320 0.010 0.000 0.270 297 K C 1.739 178.333 176.600 -0.009 0.000 0.980 297 K CA 0.508 56.796 56.287 0.003 0.000 0.953 297 K CB 0.765 33.274 32.500 0.014 0.000 0.925 297 K HN 0.439 nan 8.250 nan 0.000 0.497 298 A N 4.575 127.385 122.820 -0.016 0.000 1.858 298 A HA -0.095 4.231 4.320 0.010 0.000 0.216 298 A C -0.676 176.884 177.584 -0.040 0.000 1.190 298 A CA 1.209 53.226 52.037 -0.033 0.000 0.617 298 A CB -1.249 17.736 19.000 -0.026 0.000 0.827 298 A HN 0.541 nan 8.150 nan 0.000 0.443 299 P HA -0.199 nan 4.420 nan 0.000 0.214 299 P C 1.331 178.616 177.300 -0.024 0.000 1.169 299 P CA 1.375 64.469 63.100 -0.011 0.000 0.908 299 P CB -0.178 31.531 31.700 0.016 0.000 0.791 300 I N -1.225 119.344 120.570 -0.001 0.000 2.361 300 I HA -0.161 4.015 4.170 0.010 0.000 0.251 300 I C 2.499 178.603 176.117 -0.022 0.000 1.133 300 I CA 1.657 62.959 61.300 0.004 0.000 1.413 300 I CB -1.241 36.794 38.000 0.060 0.000 1.073 300 I HN 0.024 nan 8.210 nan 0.000 0.424 301 G N 0.785 109.562 108.800 -0.038 0.000 2.421 301 G HA2 -0.172 3.794 3.960 0.010 0.000 0.216 301 G HA3 -0.172 3.794 3.960 0.010 0.000 0.216 301 G C 1.693 176.523 174.900 -0.118 0.000 1.171 301 G CA 0.937 45.999 45.100 -0.064 0.000 0.775 301 G HN 0.255 nan 8.290 nan 0.000 0.543 302 V N 1.577 121.392 119.914 -0.165 0.000 2.407 302 V HA -0.098 4.028 4.120 0.010 0.000 0.248 302 V C 3.266 179.281 176.094 -0.133 0.000 1.055 302 V CA 1.871 63.995 62.300 -0.294 0.000 1.049 302 V CB -0.916 30.739 31.823 -0.281 0.000 0.662 302 V HN 0.488 nan 8.190 nan 0.000 0.455 303 A N 0.271 123.055 122.820 -0.060 0.000 1.835 303 A HA -0.232 4.094 4.320 0.010 0.000 0.215 303 A C 2.212 179.799 177.584 0.005 0.000 1.199 303 A CA 1.894 53.920 52.037 -0.017 0.000 0.615 303 A CB -0.554 18.413 19.000 -0.056 0.000 0.838 303 A HN 0.505 nan 8.150 nan 0.000 0.444 304 K N -0.740 119.655 120.400 -0.008 0.000 2.520 304 K HA -0.095 4.231 4.320 0.010 0.000 0.197 304 K C 1.670 178.288 176.600 0.030 0.000 1.044 304 K CA 0.874 57.167 56.287 0.009 0.000 0.938 304 K CB -0.108 32.396 32.500 0.006 0.000 0.767 304 K HN 0.305 nan 8.250 nan 0.000 0.481 305 R N 0.206 120.735 120.500 0.048 0.000 2.397 305 R HA 0.071 4.417 4.340 0.010 0.000 0.241 305 R C -0.041 176.405 176.300 0.243 0.000 0.914 305 R CA 0.149 56.321 56.100 0.120 0.000 1.071 305 R CB 0.720 31.072 30.300 0.086 0.000 1.116 305 R HN 0.004 nan 8.270 nan 0.000 0.524 306 T N 3.238 117.914 114.554 0.204 0.000 2.884 306 T HA 0.185 4.541 4.350 0.010 0.000 0.298 306 T C -2.365 172.383 174.700 0.079 0.000 0.998 306 T CA -1.084 61.126 62.100 0.183 0.000 1.124 306 T CB 1.405 70.358 68.868 0.141 0.000 0.931 306 T HN -0.013 nan 8.240 nan 0.000 0.531 307 P HA 0.059 nan 4.420 nan 0.000 0.267 307 P C -0.199 177.106 177.300 0.007 0.000 1.201 307 P CA -0.438 62.668 63.100 0.010 0.000 0.775 307 P CB 0.371 32.059 31.700 -0.020 0.000 0.854 308 V N 2.382 122.298 119.914 0.005 0.000 2.673 308 V HA 0.220 4.347 4.120 0.010 0.000 0.303 308 V C 1.594 177.686 176.094 -0.004 0.000 1.046 308 V CA 2.262 64.563 62.300 0.002 0.000 1.126 308 V CB -0.197 31.628 31.823 0.003 0.000 0.934 308 V HN 1.025 nan 8.190 nan 0.000 0.487 309 G N 4.044 112.842 108.800 -0.004 0.000 2.199 309 G HA2 -0.204 3.762 3.960 0.010 0.000 0.254 309 G HA3 -0.204 3.762 3.960 0.010 0.000 0.254 309 G C 0.042 174.934 174.900 -0.012 0.000 0.982 309 G CA 0.046 45.142 45.100 -0.008 0.000 0.632 309 G HN 0.910 nan 8.290 nan 0.000 0.529 310 V N 3.836 123.743 119.914 -0.012 0.000 2.334 310 V HA 0.431 4.557 4.120 0.010 0.000 0.267 310 V C -1.187 174.900 176.094 -0.011 0.000 1.040 310 V CA -1.415 60.874 62.300 -0.017 0.000 0.866 310 V CB 1.259 33.069 31.823 -0.021 0.000 1.019 310 V HN 0.285 nan 8.190 nan 0.000 0.468 311 P HA 0.127 nan 4.420 nan 0.000 0.268 311 P C -0.725 176.573 177.300 -0.004 0.000 1.205 311 P CA 0.159 63.254 63.100 -0.009 0.000 0.771 311 P CB 1.320 33.016 31.700 -0.007 0.000 0.858 312 V N 4.127 124.039 119.914 -0.004 0.000 2.487 312 V HA 0.274 4.401 4.120 0.010 0.000 0.298 312 V C 0.237 176.341 176.094 0.016 0.000 1.028 312 V CA -0.682 61.621 62.300 0.006 0.000 0.860 312 V CB 2.167 33.981 31.823 -0.016 0.000 0.991 312 V HN 0.289 nan 8.190 nan 0.000 0.427 313 V N 3.971 123.922 119.914 0.062 0.000 2.448 313 V HA 0.755 4.881 4.120 0.010 0.000 0.295 313 V C 0.356 176.531 176.094 0.134 0.000 1.025 313 V CA -0.589 61.783 62.300 0.121 0.000 0.859 313 V CB 1.820 33.750 31.823 0.178 0.000 0.988 313 V HN 0.977 nan 8.190 nan 0.000 0.431 314 A N 6.395 129.294 122.820 0.131 0.000 2.301 314 A HA 0.839 5.166 4.320 0.010 0.000 0.298 314 A C -0.524 177.189 177.584 0.215 0.000 1.185 314 A CA -0.355 51.760 52.037 0.131 0.000 0.830 314 A CB 0.303 19.344 19.000 0.068 0.000 1.112 314 A HN 0.784 nan 8.150 nan 0.000 0.508 315 I N 2.631 123.324 120.570 0.206 0.000 2.411 315 I HA 0.291 4.467 4.170 0.010 0.000 0.284 315 I C -0.691 175.590 176.117 0.272 0.000 1.012 315 I CA -0.231 61.210 61.300 0.235 0.000 1.119 315 I CB 1.291 39.394 38.000 0.172 0.000 1.261 315 I HN 0.588 nan 8.210 nan 0.000 0.448 316 C N 2.926 122.364 119.300 0.230 0.000 2.719 316 C HA 0.527 4.993 4.460 0.010 0.000 0.327 316 C C 1.803 176.880 174.990 0.145 0.000 1.238 316 C CA -0.431 58.670 59.018 0.138 0.000 1.727 316 C CB 1.484 29.233 27.740 0.014 0.000 2.256 316 C HN 0.955 nan 8.230 nan 0.000 0.489 317 G N 0.628 109.368 108.800 -0.100 0.000 2.402 317 G HA2 0.226 4.193 3.960 0.010 0.000 0.216 317 G HA3 0.226 4.193 3.960 0.010 0.000 0.216 317 G C 0.426 175.347 174.900 0.036 0.000 1.162 317 G CA 1.443 46.570 45.100 0.045 0.000 0.777 317 G HN 1.095 nan 8.290 nan 0.000 0.539 318 S N -1.649 114.031 115.700 -0.033 0.000 2.588 318 S HA 0.695 5.171 4.470 0.010 0.000 0.269 318 S C -1.470 173.121 174.600 -0.014 0.000 1.157 318 S CA -0.971 57.226 58.200 -0.005 0.000 0.824 318 S CB 1.554 64.750 63.200 -0.007 0.000 1.126 318 S HN 0.171 nan 8.310 nan 0.000 0.464 319 L N 2.102 123.323 121.223 -0.003 0.000 2.385 319 L HA 0.704 5.051 4.340 0.010 0.000 0.273 319 L C 0.013 176.875 176.870 -0.013 0.000 0.990 319 L CA -1.285 53.553 54.840 -0.003 0.000 0.821 319 L CB 2.097 44.160 42.059 0.007 0.000 1.279 319 L HN 0.794 nan 8.230 nan 0.000 0.412 320 V N -0.718 119.185 119.914 -0.019 0.000 3.003 320 V HA 0.237 4.364 4.120 0.010 0.000 0.305 320 V C 0.994 177.067 176.094 -0.035 0.000 1.078 320 V CA -0.224 62.060 62.300 -0.027 0.000 1.083 320 V CB 0.914 32.719 31.823 -0.030 0.000 1.039 320 V HN 0.886 nan 8.190 nan 0.000 0.481 321 E N 0.742 120.920 120.200 -0.036 0.000 2.153 321 E HA -0.155 4.201 4.350 0.010 0.000 0.194 321 E C 1.006 177.571 176.600 -0.058 0.000 0.988 321 E CA 1.513 57.888 56.400 -0.042 0.000 0.811 321 E CB -0.044 29.636 29.700 -0.034 0.000 0.746 321 E HN 0.819 nan 8.360 nan 0.000 0.466 322 D N 0.642 121.003 120.400 -0.064 0.000 2.352 322 D HA 0.019 4.665 4.640 0.010 0.000 0.232 322 D C 0.253 176.475 176.300 -0.129 0.000 1.055 322 D CA 0.304 54.254 54.000 -0.084 0.000 0.891 322 D CB -0.106 40.650 40.800 -0.072 0.000 0.897 322 D HN 0.134 nan 8.370 nan 0.000 0.529 323 L N 1.673 122.811 121.223 -0.141 0.000 2.525 323 L HA 0.065 4.412 4.340 0.010 0.000 0.278 323 L C -1.569 175.102 176.870 -0.332 0.000 1.218 323 L CA -1.204 53.489 54.840 -0.245 0.000 0.878 323 L CB -0.158 41.802 42.059 -0.165 0.000 1.127 323 L HN -0.211 nan 8.230 nan 0.000 0.492 324 P HA 0.057 nan 4.420 nan 0.000 0.272 324 P C -0.680 176.407 177.300 -0.355 0.000 1.254 324 P CA -0.314 62.499 63.100 -0.478 0.000 0.795 324 P CB 0.471 31.786 31.700 -0.641 0.000 1.022 325 S N 0.301 115.908 115.700 -0.156 0.000 2.565 325 S HA 0.241 4.718 4.470 0.010 0.000 0.276 325 S C 0.024 174.702 174.600 0.129 0.000 1.326 325 S CA -0.541 57.646 58.200 -0.021 0.000 1.045 325 S CB 0.006 63.201 63.200 -0.008 0.000 0.918 325 S HN 0.195 nan 8.310 nan 0.000 0.505 326 L N 4.263 125.593 121.223 0.178 0.000 2.395 326 L HA 0.422 4.769 4.340 0.010 0.000 0.269 326 L C -1.437 175.506 176.870 0.123 0.000 1.133 326 L CA -1.393 53.588 54.840 0.236 0.000 0.812 326 L CB -0.359 41.783 42.059 0.139 0.000 1.125 326 L HN 0.505 nan 8.230 nan 0.000 0.452 327 P HA 0.469 nan 4.420 nan 0.000 0.284 327 P C -1.360 176.052 177.300 0.187 0.000 1.258 327 P CA -0.330 62.822 63.100 0.086 0.000 0.824 327 P CB 1.256 32.964 31.700 0.014 0.000 1.038 328 F N -1.949 118.001 119.950 0.001 0.000 2.585 328 F HA 0.407 4.940 4.527 0.010 0.000 0.319 328 F C -0.170 175.633 175.800 0.005 0.000 1.165 328 F CA -1.010 56.990 58.000 0.000 0.000 0.949 328 F CB 1.261 40.258 39.000 -0.006 0.000 1.218 328 F HN 0.468 nan 8.300 nan 0.000 0.453 329 E N 3.294 123.539 120.200 0.075 0.000 2.271 329 E HA -0.312 4.045 4.350 0.010 0.000 0.223 329 E C -0.074 176.471 176.600 -0.091 0.000 1.223 329 E CA 0.730 57.137 56.400 0.011 0.000 0.704 329 E CB -1.460 28.282 29.700 0.071 0.000 1.194 329 E HN 0.919 nan 8.360 nan 0.000 0.375 330 N N -2.168 116.487 118.700 -0.076 0.000 2.927 330 N HA -0.232 4.514 4.740 0.010 0.000 0.215 330 N C 0.250 175.676 175.510 -0.141 0.000 0.868 330 N CA 1.891 54.894 53.050 -0.079 0.000 1.075 330 N CB -1.263 37.199 38.487 -0.043 0.000 0.989 330 N HN 0.549 nan 8.380 nan 0.000 0.609 331 I N 2.382 122.776 120.570 -0.294 0.000 2.578 331 I HA -0.069 4.107 4.170 0.010 0.000 0.286 331 I C 1.550 177.504 176.117 -0.272 0.000 1.126 331 I CA 0.208 61.294 61.300 -0.358 0.000 1.380 331 I CB 0.632 38.208 38.000 -0.706 0.000 1.408 331 I HN 0.056 nan 8.210 nan 0.000 0.532 332 Q N 5.247 124.977 119.800 -0.116 0.000 2.269 332 Q HA 0.228 4.575 4.340 0.010 0.000 0.201 332 Q C 0.428 176.418 176.000 -0.017 0.000 0.946 332 Q CA 0.478 56.254 55.803 -0.045 0.000 0.877 332 Q CB 0.391 29.130 28.738 0.002 0.000 0.963 332 Q HN 0.792 nan 8.270 nan 0.000 0.472 333 A N -0.390 122.428 122.820 -0.004 0.000 2.574 333 A HA 0.779 5.105 4.320 0.010 0.000 0.297 333 A C -1.577 176.007 177.584 0.001 0.000 1.062 333 A CA -0.154 51.882 52.037 -0.001 0.000 0.686 333 A CB 1.708 20.811 19.000 0.172 0.000 1.285 333 A HN 0.028 nan 8.150 nan 0.000 0.403 334 A N 1.353 124.080 122.820 -0.156 0.000 2.457 334 A HA 0.740 5.066 4.320 0.010 0.000 0.283 334 A C -1.253 176.218 177.584 -0.189 0.000 1.166 334 A CA -0.290 51.722 52.037 -0.042 0.000 0.740 334 A CB 0.084 19.111 19.000 0.044 0.000 1.181 334 A HN 0.712 nan 8.150 nan 0.000 0.446 335 F N 0.976 120.964 119.950 0.063 0.000 2.440 335 F HA 0.699 5.231 4.527 0.009 0.000 0.328 335 F C 1.017 176.851 175.800 0.056 0.000 1.070 335 F CA -0.458 57.575 58.000 0.055 0.000 1.011 335 F CB 2.196 41.227 39.000 0.051 0.000 1.226 335 F HN 0.440 nan 8.300 nan 0.000 0.491 336 S N 2.432 118.261 115.700 0.216 0.000 2.451 336 S HA 0.403 4.879 4.470 0.010 0.000 0.301 336 S C 0.992 175.681 174.600 0.149 0.000 1.116 336 S CA -0.833 57.454 58.200 0.144 0.000 1.093 336 S CB 0.520 63.766 63.200 0.076 0.000 1.017 336 S HN 0.637 nan 8.310 nan 0.000 0.482 337 I N 2.349 123.009 120.570 0.151 0.000 3.001 337 I HA 0.159 4.335 4.170 0.010 0.000 0.268 337 I C -0.098 175.989 176.117 -0.050 0.000 1.267 337 I CA 0.060 61.425 61.300 0.109 0.000 1.472 337 I CB -0.321 37.805 38.000 0.209 0.000 1.089 337 I HN 0.364 nan 8.210 nan 0.000 0.468 338 L N 2.454 123.655 121.223 -0.036 0.000 2.593 338 L HA -0.072 4.274 4.340 0.010 0.000 0.287 338 L C 1.289 177.990 176.870 -0.281 0.000 1.243 338 L CA 1.120 55.862 54.840 -0.164 0.000 0.890 338 L CB -0.175 41.863 42.059 -0.036 0.000 1.134 338 L HN 0.319 nan 8.230 nan 0.000 0.502 339 E N 2.133 122.044 120.200 -0.482 0.000 2.421 339 E HA 0.116 4.472 4.350 0.010 0.000 0.209 339 E C -0.220 176.288 176.600 -0.154 0.000 0.871 339 E CA 0.126 56.326 56.400 -0.333 0.000 1.064 339 E CB 0.650 30.067 29.700 -0.471 0.000 1.075 339 E HN 0.648 nan 8.360 nan 0.000 0.513 340 K N -0.122 120.208 120.400 -0.115 0.000 2.579 340 K HA 0.409 4.735 4.320 0.010 0.000 0.284 340 K C -0.894 175.709 176.600 0.004 0.000 0.990 340 K CA -0.788 55.483 56.287 -0.028 0.000 0.880 340 K CB 1.718 34.221 32.500 0.005 0.000 1.488 340 K HN -0.166 nan 8.250 nan 0.000 0.425 341 S N 0.761 116.469 115.700 0.014 0.000 2.455 341 S HA 0.137 4.613 4.470 0.010 0.000 0.278 341 S C -0.948 173.673 174.600 0.036 0.000 1.216 341 S CA -0.099 58.115 58.200 0.022 0.000 1.055 341 S CB -0.403 62.807 63.200 0.016 0.000 0.939 341 S HN 0.601 nan 8.310 nan 0.000 0.494 342 E N 4.291 124.519 120.200 0.047 0.000 2.416 342 E HA 0.489 4.845 4.350 0.010 0.000 0.280 342 E C -3.064 173.567 176.600 0.052 0.000 1.055 342 E CA -2.021 54.412 56.400 0.054 0.000 0.825 342 E CB 0.350 30.098 29.700 0.079 0.000 1.312 342 E HN 0.370 nan 8.360 nan 0.000 0.452 343 P HA -0.023 nan 4.420 nan 0.000 0.265 343 P C 0.826 178.155 177.300 0.049 0.000 1.193 343 P CA -0.382 62.742 63.100 0.040 0.000 0.765 343 P CB 0.869 32.588 31.700 0.032 0.000 0.823 344 L N 3.165 124.415 121.223 0.045 0.000 2.151 344 L HA -0.230 4.116 4.340 0.010 0.000 0.215 344 L C 2.275 179.176 176.870 0.051 0.000 1.084 344 L CA 2.064 56.934 54.840 0.051 0.000 0.764 344 L CB -1.098 40.985 42.059 0.040 0.000 0.891 344 L HN 0.563 nan 8.230 nan 0.000 0.435 345 E N -0.969 119.254 120.200 0.040 0.000 2.153 345 E HA -0.243 4.113 4.350 0.010 0.000 0.194 345 E C 1.534 178.150 176.600 0.026 0.000 0.988 345 E CA 1.454 57.873 56.400 0.031 0.000 0.811 345 E CB 0.008 29.723 29.700 0.024 0.000 0.746 345 E HN 0.643 nan 8.360 nan 0.000 0.466 346 D N -0.811 119.610 120.400 0.035 0.000 2.194 346 D HA -0.042 4.605 4.640 0.010 0.000 0.204 346 D C 1.883 178.199 176.300 0.026 0.000 0.964 346 D CA 0.848 54.864 54.000 0.027 0.000 0.846 346 D CB 0.089 40.917 40.800 0.047 0.000 0.962 346 D HN 0.001 nan 8.370 nan 0.000 0.490 347 S N 0.065 115.818 115.700 0.089 0.000 2.368 347 S HA -0.047 4.429 4.470 0.010 0.000 0.224 347 S C 2.037 176.675 174.600 0.063 0.000 1.029 347 S CA 0.511 58.807 58.200 0.159 0.000 0.988 347 S CB -0.193 63.136 63.200 0.214 0.000 0.838 347 S HN 0.234 nan 8.310 nan 0.000 0.462 348 L N 0.965 122.221 121.223 0.056 0.000 2.083 348 L HA -0.136 4.210 4.340 0.010 0.000 0.209 348 L C 2.363 179.224 176.870 -0.016 0.000 1.083 348 L CA 1.277 56.146 54.840 0.048 0.000 0.752 348 L CB -0.412 41.678 42.059 0.051 0.000 0.899 348 L HN 0.249 nan 8.230 nan 0.000 0.433 349 K N -0.299 120.071 120.400 -0.050 0.000 2.103 349 K HA -0.041 4.285 4.320 0.010 0.000 0.204 349 K C 1.616 178.109 176.600 -0.180 0.000 1.052 349 K CA 0.904 57.138 56.287 -0.087 0.000 0.945 349 K CB -0.037 32.424 32.500 -0.066 0.000 0.722 349 K HN 0.248 nan 8.250 nan 0.000 0.443 350 N N 0.884 119.404 118.700 -0.299 0.000 2.461 350 N HA 0.019 4.765 4.740 0.010 0.000 0.188 350 N C 1.348 176.453 175.510 -0.674 0.000 1.134 350 N CA 0.520 53.223 53.050 -0.578 0.000 0.878 350 N CB 0.217 38.147 38.487 -0.929 0.000 0.972 350 N HN 0.130 nan 8.380 nan 0.000 0.456 351 A N 0.711 123.320 122.820 -0.351 0.000 1.985 351 A HA -0.266 4.060 4.320 0.010 0.000 0.223 351 A C 2.517 179.977 177.584 -0.207 0.000 1.189 351 A CA 2.191 54.129 52.037 -0.165 0.000 0.658 351 A CB -0.831 18.145 19.000 -0.040 0.000 0.820 351 A HN 0.314 nan 8.150 nan 0.000 0.464 352 S N -1.408 114.147 115.700 -0.242 0.000 2.371 352 S HA -0.068 4.408 4.470 0.010 0.000 0.224 352 S C 1.846 176.308 174.600 -0.230 0.000 1.029 352 S CA 1.278 59.346 58.200 -0.220 0.000 0.978 352 S CB -0.350 62.740 63.200 -0.183 0.000 0.833 352 S HN 0.522 nan 8.310 nan 0.000 0.466 353 L N 0.727 121.771 121.223 -0.299 0.000 2.093 353 L HA 0.030 4.376 4.340 0.010 0.000 0.208 353 L C 1.870 178.499 176.870 -0.402 0.000 1.085 353 L CA 1.794 56.414 54.840 -0.365 0.000 0.755 353 L CB -0.869 40.964 42.059 -0.375 0.000 0.904 353 L HN 0.315 nan 8.230 nan 0.000 0.435 354 Y N -0.279 119.833 120.300 -0.314 0.000 2.181 354 Y HA -0.176 4.377 4.550 0.005 0.000 0.288 354 Y C 2.486 178.296 175.900 -0.150 0.000 1.146 354 Y CA 1.117 59.092 58.100 -0.208 0.000 1.164 354 Y CB -1.049 37.370 38.460 -0.069 0.000 0.982 354 Y HN 0.157 nan 8.280 nan 0.000 0.515 355 L N -0.156 121.067 121.223 0.001 0.000 2.046 355 L HA -0.229 4.117 4.340 0.010 0.000 0.208 355 L C 2.488 179.280 176.870 -0.130 0.000 1.077 355 L CA 1.846 56.641 54.840 -0.077 0.000 0.747 355 L CB -0.519 41.439 42.059 -0.168 0.000 0.896 355 L HN 0.208 nan 8.230 nan 0.000 0.432 356 E N -0.378 119.739 120.200 -0.138 0.000 2.077 356 E HA -0.236 4.121 4.350 0.010 0.000 0.193 356 E C 2.070 178.666 176.600 -0.006 0.000 0.989 356 E CA 1.327 57.658 56.400 -0.115 0.000 0.800 356 E CB -0.053 29.595 29.700 -0.087 0.000 0.746 356 E HN 0.610 nan 8.360 nan 0.000 0.452 357 H N -1.004 118.031 119.070 -0.058 0.000 2.389 357 H HA -0.048 4.514 4.556 0.010 0.000 0.299 357 H C 2.060 177.326 175.328 -0.102 0.000 1.081 357 H CA 1.257 57.276 56.048 -0.048 0.000 1.345 357 H CB 0.204 29.976 29.762 0.016 0.000 1.393 357 H HN 0.173 nan 8.280 nan 0.000 0.520 358 T N 0.384 114.944 114.554 0.011 0.000 2.812 358 T HA -0.076 4.280 4.350 0.010 0.000 0.264 358 T C 2.306 176.853 174.700 -0.255 0.000 1.042 358 T CA 0.895 62.933 62.100 -0.103 0.000 1.140 358 T CB -0.232 68.603 68.868 -0.055 0.000 0.870 358 T HN 0.430 nan 8.240 nan 0.000 0.445 359 A N 0.725 123.337 122.820 -0.346 0.000 1.969 359 A HA -0.013 4.313 4.320 0.010 0.000 0.218 359 A C 2.535 179.783 177.584 -0.559 0.000 1.169 359 A CA 1.782 53.399 52.037 -0.700 0.000 0.635 359 A CB -0.841 17.533 19.000 -1.043 0.000 0.810 359 A HN 0.417 nan 8.150 nan 0.000 0.445 360 S N 0.209 115.705 115.700 -0.340 0.000 2.355 360 S HA -0.168 4.308 4.470 0.010 0.000 0.222 360 S C 1.974 176.392 174.600 -0.303 0.000 1.031 360 S CA 1.490 59.507 58.200 -0.304 0.000 0.993 360 S CB -0.500 62.618 63.200 -0.137 0.000 0.859 360 S HN 0.652 nan 8.310 nan 0.000 0.453 361 N N 1.257 119.875 118.700 -0.138 0.000 2.205 361 N HA -0.008 4.738 4.740 0.010 0.000 0.186 361 N C 1.694 177.141 175.510 -0.104 0.000 1.015 361 N CA 1.153 54.175 53.050 -0.046 0.000 0.862 361 N CB -0.408 38.044 38.487 -0.059 0.000 0.986 361 N HN 0.482 nan 8.380 nan 0.000 0.429 362 I N 0.271 120.721 120.570 -0.200 0.000 2.286 362 I HA -0.103 4.074 4.170 0.010 0.000 0.245 362 I C 2.418 178.543 176.117 0.014 0.000 1.104 362 I CA 0.947 62.155 61.300 -0.154 0.000 1.397 362 I CB -0.497 37.399 38.000 -0.174 0.000 1.072 362 I HN 0.103 nan 8.210 nan 0.000 0.417 363 G N -0.144 108.685 108.800 0.049 0.000 2.418 363 G HA2 -0.260 3.707 3.960 0.010 0.000 0.217 363 G HA3 -0.260 3.707 3.960 0.010 0.000 0.217 363 G C 1.385 176.279 174.900 -0.010 0.000 1.158 363 G CA 0.873 46.012 45.100 0.066 0.000 0.771 363 G HN 0.442 nan 8.290 nan 0.000 0.545 364 H N -0.228 118.865 119.070 0.038 0.000 2.387 364 H HA 0.108 4.670 4.556 0.010 0.000 0.299 364 H C 2.529 177.866 175.328 0.016 0.000 1.090 364 H CA 0.640 56.699 56.048 0.017 0.000 1.332 364 H CB 0.006 29.767 29.762 -0.001 0.000 1.386 364 H HN 0.211 nan 8.280 nan 0.000 0.516 365 L N 0.300 121.596 121.223 0.123 0.000 2.291 365 L HA -0.127 4.219 4.340 0.010 0.000 0.214 365 L C 1.783 178.692 176.870 0.065 0.000 1.120 365 L CA 0.583 55.473 54.840 0.084 0.000 0.799 365 L CB -0.049 42.051 42.059 0.069 0.000 0.925 365 L HN 0.363 nan 8.230 nan 0.000 0.446 366 L N -0.873 120.383 121.223 0.055 0.000 2.270 366 L HA -0.061 4.286 4.340 0.010 0.000 0.210 366 L C 2.002 178.889 176.870 0.030 0.000 1.104 366 L CA 0.463 55.321 54.840 0.031 0.000 0.804 366 L CB -0.316 41.744 42.059 0.003 0.000 0.937 366 L HN 0.321 nan 8.230 nan 0.000 0.450 367 N N 0.036 118.767 118.700 0.051 0.000 2.457 367 N HA 0.001 4.747 4.740 0.010 0.000 0.180 367 N C 0.666 176.202 175.510 0.043 0.000 1.050 367 N CA 0.487 53.567 53.050 0.050 0.000 0.906 367 N CB 0.110 38.647 38.487 0.083 0.000 0.968 367 N HN 0.308 nan 8.380 nan 0.000 0.445 368 M N 2.143 121.771 119.600 0.047 0.000 2.268 368 M HA 0.114 4.601 4.480 0.010 0.000 0.349 368 M C -2.073 174.242 176.300 0.025 0.000 1.485 368 M CA -1.169 54.152 55.300 0.035 0.000 1.094 368 M CB 0.275 32.898 32.600 0.039 0.000 1.843 368 M HN -0.215 nan 8.290 nan 0.000 0.460 369 P HA 0.024 nan 4.420 nan 0.000 0.266 369 P C -0.726 176.582 177.300 0.014 0.000 1.195 369 P CA 0.043 63.152 63.100 0.014 0.000 0.768 369 P CB 0.498 32.204 31.700 0.010 0.000 0.838 370 K N 2.260 122.667 120.400 0.012 0.000 2.098 370 K HA 0.445 4.771 4.320 0.010 0.000 0.257 370 K C -0.334 176.273 176.600 0.011 0.000 0.999 370 K CA -0.376 55.919 56.287 0.013 0.000 0.924 370 K CB 0.339 32.846 32.500 0.012 0.000 1.028 370 K HN 0.228 nan 8.250 nan 0.000 0.466 371 I N 0.000 120.577 120.570 0.011 0.000 2.984 371 I HA 0.000 4.176 4.170 0.010 0.000 0.288 371 I CA 0.000 61.306 61.300 0.009 0.000 1.566 371 I CB 0.000 38.006 38.000 0.010 0.000 1.214 371 I HN 0.000 nan 8.210 nan 0.000 0.494