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 1htz_1_F DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVKY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTTPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GASXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.300 175.328 -0.047 0.000 0.993 26 H CA 0.000 56.032 56.048 -0.026 0.000 1.023 26 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 27 P HA -0.208 nan 4.420 nan 0.000 0.215 27 P C 1.202 178.529 177.300 0.044 0.000 1.163 27 P CA 1.218 64.239 63.100 -0.131 0.000 0.894 27 P CB 0.392 31.935 31.700 -0.261 0.000 0.791 28 E N -0.706 119.642 120.200 0.246 0.000 2.219 28 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 28 E C 1.874 178.551 176.600 0.128 0.000 0.998 28 E CA 1.417 57.932 56.400 0.193 0.000 0.818 28 E CB -0.645 29.180 29.700 0.208 0.000 0.741 28 E HN 0.362 nan 8.360 nan 0.000 0.477 29 T N 0.735 115.374 114.554 0.142 0.000 2.976 29 T HA 0.049 4.399 4.350 -0.000 0.000 0.257 29 T C 1.923 176.518 174.700 -0.175 0.000 1.051 29 T CA 0.029 62.114 62.100 -0.024 0.000 1.141 29 T CB 0.017 68.891 68.868 0.011 0.000 0.881 29 T HN 0.104 nan 8.240 nan 0.000 0.461 30 L N 1.159 122.308 121.223 -0.123 0.000 2.465 30 L HA 0.026 4.366 4.340 -0.000 0.000 0.224 30 L C 2.020 178.724 176.870 -0.278 0.000 1.145 30 L CA 0.544 55.247 54.840 -0.228 0.000 0.834 30 L CB -0.053 41.935 42.059 -0.118 0.000 0.944 30 L HN 0.120 nan 8.230 nan 0.000 0.451 31 V N -0.689 119.123 119.914 -0.169 0.000 2.374 31 V HA -0.152 3.968 4.120 -0.000 0.000 0.241 31 V C 2.290 178.291 176.094 -0.155 0.000 1.034 31 V CA 1.280 63.494 62.300 -0.143 0.000 1.037 31 V CB -0.002 31.779 31.823 -0.070 0.000 0.682 31 V HN 0.309 nan 8.190 nan 0.000 0.463 32 K N 0.608 120.930 120.400 -0.131 0.000 2.281 32 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 32 K C 1.675 178.171 176.600 -0.173 0.000 1.046 32 K CA 1.513 57.726 56.287 -0.123 0.000 0.938 32 K CB -0.646 31.795 32.500 -0.099 0.000 0.737 32 K HN 0.295 nan 8.250 nan 0.000 0.458 33 V N 0.690 120.439 119.914 -0.274 0.000 2.488 33 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 33 V C 1.996 177.929 176.094 -0.268 0.000 1.046 33 V CA 1.696 63.804 62.300 -0.319 0.000 1.053 33 V CB -0.306 31.210 31.823 -0.511 0.000 0.679 33 V HN 0.326 nan 8.190 nan 0.000 0.458 34 K N 0.047 120.250 120.400 -0.328 0.000 2.148 34 K HA -0.225 4.095 4.320 -0.000 0.000 0.204 34 K C 1.869 178.420 176.600 -0.083 0.000 1.050 34 K CA 1.779 57.940 56.287 -0.211 0.000 0.942 34 K CB -0.257 32.119 32.500 -0.207 0.000 0.724 34 K HN 0.479 nan 8.250 nan 0.000 0.446 35 D N 0.656 121.004 120.400 -0.087 0.000 2.219 35 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 35 D C 1.710 177.993 176.300 -0.028 0.000 0.970 35 D CA 1.031 55.003 54.000 -0.047 0.000 0.851 35 D CB 0.140 40.910 40.800 -0.050 0.000 0.943 35 D HN 0.195 nan 8.370 nan 0.000 0.488 36 A N 0.423 123.219 122.820 -0.040 0.000 1.898 36 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 36 A C 2.094 179.696 177.584 0.030 0.000 1.181 36 A CA 1.311 53.342 52.037 -0.010 0.000 0.620 36 A CB -0.526 18.460 19.000 -0.024 0.000 0.819 36 A HN 0.279 nan 8.150 nan 0.000 0.442 37 E N 0.078 120.308 120.200 0.051 0.000 2.058 37 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 37 E C 1.468 178.107 176.600 0.067 0.000 0.997 37 E CA 1.381 57.839 56.400 0.096 0.000 0.801 37 E CB -0.305 29.484 29.700 0.149 0.000 0.746 37 E HN 0.552 nan 8.360 nan 0.000 0.450 38 D N 0.508 120.934 120.400 0.044 0.000 2.117 38 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 38 D C 2.072 178.387 176.300 0.026 0.000 0.982 38 D CA 0.852 54.872 54.000 0.033 0.000 0.828 38 D CB -0.187 40.625 40.800 0.021 0.000 0.967 38 D HN 0.074 nan 8.370 nan 0.000 0.464 39 Q N -0.110 119.702 119.800 0.019 0.000 2.079 39 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 39 Q C 2.404 178.418 176.000 0.023 0.000 0.974 39 Q CA 0.665 56.477 55.803 0.016 0.000 0.840 39 Q CB -0.279 28.464 28.738 0.008 0.000 0.898 39 Q HN 0.276 nan 8.270 nan 0.000 0.430 40 L N -1.203 120.040 121.223 0.033 0.000 2.068 40 L HA 0.052 4.392 4.340 -0.000 0.000 0.204 40 L C 1.568 178.465 176.870 0.044 0.000 1.076 40 L CA 1.766 56.630 54.840 0.041 0.000 0.753 40 L CB -0.567 41.526 42.059 0.055 0.000 0.910 40 L HN 0.447 nan 8.230 nan 0.000 0.439 41 G N -1.843 106.988 108.800 0.051 0.000 2.138 41 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.193 41 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.193 41 G C 0.211 175.147 174.900 0.061 0.000 0.998 41 G CA 0.061 45.191 45.100 0.049 0.000 0.668 41 G HN 0.665 nan 8.290 nan 0.000 0.516 42 A N -0.494 122.376 122.820 0.083 0.000 2.387 42 A HA 0.941 5.261 4.320 -0.000 0.000 0.298 42 A C 0.301 177.974 177.584 0.150 0.000 1.165 42 A CA -0.733 51.368 52.037 0.107 0.000 0.814 42 A CB 1.062 20.134 19.000 0.121 0.000 1.357 42 A HN 0.347 nan 8.150 nan 0.000 0.443 43 R N -0.376 120.238 120.500 0.190 0.000 2.457 43 R HA 0.552 4.892 4.340 -0.000 0.000 0.284 43 R C -1.354 175.183 176.300 0.394 0.000 1.024 43 R CA -0.390 55.869 56.100 0.265 0.000 1.025 43 R CB 1.414 31.844 30.300 0.216 0.000 1.063 43 R HN 0.402 nan 8.270 nan 0.000 0.493 44 V N 1.477 121.616 119.914 0.374 0.000 2.487 44 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 44 V C 0.333 176.548 176.094 0.201 0.000 1.028 44 V CA -0.841 61.631 62.300 0.286 0.000 0.860 44 V CB 1.909 33.889 31.823 0.261 0.000 0.991 44 V HN 0.949 nan 8.190 nan 0.000 0.427 45 G N 2.976 111.654 108.800 -0.204 0.000 2.343 45 G HA2 0.594 4.554 3.960 -0.000 0.000 0.319 45 G HA3 0.594 4.554 3.960 -0.000 0.000 0.319 45 G C -1.659 173.264 174.900 0.037 0.000 1.126 45 G CA -0.286 44.636 45.100 -0.297 0.000 0.889 45 G HN 0.588 nan 8.290 nan 0.000 0.457 46 Y N 1.468 121.780 120.300 0.019 0.000 2.562 46 Y HA 0.736 5.286 4.550 -0.000 0.000 0.345 46 Y C -1.088 174.839 175.900 0.044 0.000 1.045 46 Y CA -1.319 56.802 58.100 0.036 0.000 1.028 46 Y CB 2.247 40.769 38.460 0.103 0.000 1.297 46 Y HN 0.614 nan 8.280 nan 0.000 0.463 47 I N 3.817 124.014 120.570 -0.621 0.000 2.752 47 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 47 I C -1.989 173.799 176.117 -0.549 0.000 1.507 47 I CA -0.339 60.721 61.300 -0.400 0.000 1.038 47 I CB 1.956 39.856 38.000 -0.168 0.000 1.390 47 I HN 0.756 nan 8.210 nan 0.000 0.435 48 E N 7.269 127.270 120.200 -0.331 0.000 2.145 48 E HA 0.466 4.816 4.350 -0.000 0.000 0.262 48 E C -1.415 175.094 176.600 -0.151 0.000 0.883 48 E CA -0.727 55.523 56.400 -0.250 0.000 0.748 48 E CB 2.634 32.234 29.700 -0.168 0.000 1.140 48 E HN 0.282 nan 8.360 nan 0.000 0.417 49 L N 3.125 124.271 121.223 -0.128 0.000 2.343 49 L HA 0.268 4.608 4.340 -0.000 0.000 0.278 49 L C -0.855 175.974 176.870 -0.069 0.000 0.996 49 L CA -0.680 54.110 54.840 -0.083 0.000 0.831 49 L CB 1.480 43.501 42.059 -0.064 0.000 1.232 49 L HN 0.389 nan 8.230 nan 0.000 0.413 50 D N 3.295 123.656 120.400 -0.065 0.000 2.412 50 D HA -0.006 4.634 4.640 -0.000 0.000 0.257 50 D C 1.135 177.417 176.300 -0.030 0.000 1.217 50 D CA 0.039 54.009 54.000 -0.049 0.000 0.897 50 D CB 0.780 41.553 40.800 -0.046 0.000 1.132 50 D HN 0.526 nan 8.370 nan 0.000 0.493 51 L N 5.530 126.743 121.223 -0.017 0.000 1.941 51 L HA -0.300 4.040 4.340 -0.000 0.000 0.224 51 L C 1.599 178.454 176.870 -0.025 0.000 1.081 51 L CA 1.889 56.719 54.840 -0.017 0.000 0.784 51 L CB -1.050 40.996 42.059 -0.020 0.000 0.894 51 L HN 0.576 nan 8.230 nan 0.000 0.436 52 N N -0.070 118.612 118.700 -0.030 0.000 2.055 52 N HA -0.274 4.466 4.740 -0.000 0.000 0.200 52 N C 1.854 177.349 175.510 -0.025 0.000 1.037 52 N CA 2.619 55.650 53.050 -0.031 0.000 0.881 52 N CB -1.080 37.388 38.487 -0.032 0.000 1.075 52 N HN 0.693 nan 8.380 nan 0.000 0.470 53 S N -1.089 114.597 115.700 -0.023 0.000 2.348 53 S HA 0.182 4.652 4.470 -0.000 0.000 0.219 53 S C 1.582 176.168 174.600 -0.023 0.000 1.033 53 S CA 1.318 59.505 58.200 -0.022 0.000 0.974 53 S CB -0.126 63.062 63.200 -0.020 0.000 0.868 53 S HN 0.684 nan 8.310 nan 0.000 0.459 54 G N 1.032 109.816 108.800 -0.026 0.000 2.148 54 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.157 54 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.157 54 G C -0.178 174.705 174.900 -0.029 0.000 1.012 54 G CA -0.002 45.082 45.100 -0.027 0.000 0.677 54 G HN 0.748 nan 8.290 nan 0.000 0.506 55 K N 0.679 121.061 120.400 -0.030 0.000 2.218 55 K HA 0.611 4.931 4.320 -0.000 0.000 0.276 55 K C 0.702 177.280 176.600 -0.037 0.000 1.022 55 K CA -0.726 55.543 56.287 -0.029 0.000 0.946 55 K CB 0.380 32.864 32.500 -0.027 0.000 1.000 55 K HN 0.222 nan 8.250 nan 0.000 0.468 56 I N 5.781 126.333 120.570 -0.031 0.000 2.474 56 I HA -0.019 4.151 4.170 -0.000 0.000 0.287 56 I C 1.016 177.113 176.117 -0.034 0.000 1.048 56 I CA -0.263 61.018 61.300 -0.033 0.000 1.383 56 I CB 0.804 38.794 38.000 -0.016 0.000 1.412 56 I HN 0.650 nan 8.210 nan 0.000 0.531 57 L N 3.322 124.518 121.223 -0.045 0.000 2.453 57 L HA 0.297 4.637 4.340 -0.000 0.000 0.190 57 L C 0.350 177.222 176.870 0.004 0.000 1.093 57 L CA 0.430 55.245 54.840 -0.042 0.000 0.834 57 L CB 0.022 42.023 42.059 -0.097 0.000 1.090 57 L HN 0.528 nan 8.230 nan 0.000 0.489 58 E N 0.705 120.927 120.200 0.036 0.000 2.649 58 E HA 0.193 4.543 4.350 -0.000 0.000 0.310 58 E C -0.544 176.176 176.600 0.199 0.000 1.036 58 E CA -0.271 56.200 56.400 0.119 0.000 0.772 58 E CB 0.929 30.727 29.700 0.164 0.000 1.513 58 E HN 0.256 nan 8.360 nan 0.000 0.384 59 S N 2.209 118.008 115.700 0.164 0.000 2.646 59 S HA 0.804 5.274 4.470 -0.000 0.000 0.273 59 S C -0.315 174.509 174.600 0.373 0.000 1.168 59 S CA -0.586 57.739 58.200 0.208 0.000 1.013 59 S CB 0.856 64.123 63.200 0.111 0.000 1.098 59 S HN 0.451 nan 8.310 nan 0.000 0.544 60 F N 0.192 120.221 119.950 0.131 0.000 2.656 60 F HA 0.335 4.862 4.527 0.000 0.000 0.317 60 F C -0.285 175.585 175.800 0.117 0.000 1.016 60 F CA -0.539 57.532 58.000 0.119 0.000 1.097 60 F CB 0.566 39.644 39.000 0.130 0.000 1.360 60 F HN 0.849 nan 8.300 nan 0.000 0.593 61 R N 3.741 123.969 120.500 -0.453 0.000 3.301 61 R HA -0.163 4.177 4.340 -0.000 0.000 0.249 61 R C -2.073 174.217 176.300 -0.017 0.000 0.964 61 R CA 0.743 56.682 56.100 -0.267 0.000 0.653 61 R CB -1.021 29.096 30.300 -0.304 0.000 1.043 61 R HN 0.515 nan 8.270 nan 0.000 0.454 62 P HA -0.139 nan 4.420 nan 0.000 0.219 62 P C 0.244 177.584 177.300 0.067 0.000 1.150 62 P CA 1.245 64.373 63.100 0.046 0.000 0.814 62 P CB 0.273 31.997 31.700 0.039 0.000 0.787 63 E N 0.519 120.752 120.200 0.055 0.000 2.405 63 E HA 0.207 4.557 4.350 -0.000 0.000 0.214 63 E C -0.039 176.604 176.600 0.072 0.000 1.101 63 E CA 0.034 56.468 56.400 0.058 0.000 1.254 63 E CB 0.262 29.980 29.700 0.030 0.000 1.240 63 E HN 0.485 nan 8.360 nan 0.000 0.439 64 E N 0.810 121.100 120.200 0.150 0.000 2.199 64 E HA 0.335 4.685 4.350 -0.000 0.000 0.269 64 E C -0.348 176.381 176.600 0.215 0.000 0.899 64 E CA -0.717 55.761 56.400 0.131 0.000 0.772 64 E CB 1.937 31.714 29.700 0.128 0.000 1.155 64 E HN -0.041 nan 8.360 nan 0.000 0.408 65 R N 1.828 122.317 120.500 -0.017 0.000 2.543 65 R HA 0.353 4.693 4.340 -0.000 0.000 0.277 65 R C -0.766 175.381 176.300 -0.256 0.000 1.074 65 R CA 0.342 56.428 56.100 -0.024 0.000 1.076 65 R CB 0.418 30.669 30.300 -0.082 0.000 0.993 65 R HN 0.286 nan 8.270 nan 0.000 0.459 66 F N 2.121 121.978 119.950 -0.156 0.000 2.608 66 F HA 0.309 4.836 4.527 -0.000 0.000 0.309 66 F C -2.071 173.531 175.800 -0.330 0.000 1.103 66 F CA -2.794 55.074 58.000 -0.220 0.000 0.954 66 F CB 1.926 40.771 39.000 -0.258 0.000 1.267 66 F HN 0.373 nan 8.300 nan 0.000 0.444 67 P HA 0.104 nan 4.420 nan 0.000 0.267 67 P C 0.378 177.551 177.300 -0.212 0.000 1.209 67 P CA 0.140 63.167 63.100 -0.121 0.000 0.763 67 P CB 0.781 32.447 31.700 -0.057 0.000 0.816 68 M N 2.380 121.871 119.600 -0.183 0.000 2.175 68 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 68 M C 1.272 177.633 176.300 0.102 0.000 1.063 68 M CA 1.433 56.680 55.300 -0.087 0.000 1.119 68 M CB -0.590 32.035 32.600 0.043 0.000 1.377 68 M HN 0.396 nan 8.290 nan 0.000 0.415 69 M N -1.421 118.203 119.600 0.040 0.000 7.319 69 M HA -0.285 4.195 4.480 -0.000 0.000 0.173 69 M C 0.612 177.052 176.300 0.233 0.000 0.480 69 M CA 0.815 56.168 55.300 0.089 0.000 1.311 69 M CB -1.249 31.425 32.600 0.122 0.000 0.421 69 M HN 0.053 nan 8.290 nan 0.000 0.185 70 S N 0.431 116.281 115.700 0.251 0.000 2.988 70 S HA 0.008 4.478 4.470 -0.000 0.000 0.237 70 S C 1.176 175.939 174.600 0.271 0.000 0.989 70 S CA 1.034 59.430 58.200 0.328 0.000 1.054 70 S CB -1.147 62.180 63.200 0.212 0.000 0.818 70 S HN 0.709 nan 8.310 nan 0.000 0.526 71 T N -1.833 112.918 114.554 0.328 0.000 3.044 71 T HA 0.161 4.511 4.350 -0.000 0.000 0.260 71 T C 1.178 176.018 174.700 0.233 0.000 1.019 71 T CA -0.485 61.757 62.100 0.237 0.000 0.921 71 T CB -0.396 68.653 68.868 0.300 0.000 1.053 71 T HN 0.429 nan 8.240 nan 0.000 0.533 72 F N 1.920 121.907 119.950 0.062 0.000 2.512 72 F HA 0.478 5.005 4.527 -0.000 0.000 0.296 72 F C 1.754 177.560 175.800 0.011 0.000 1.110 72 F CA -0.416 57.607 58.000 0.038 0.000 1.446 72 F CB -0.427 38.578 39.000 0.009 0.000 1.092 72 F HN 0.006 nan 8.300 nan 0.000 0.554 73 K N 1.087 120.916 120.400 -0.951 0.000 2.173 73 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 73 K C 1.962 178.310 176.600 -0.420 0.000 1.046 73 K CA 1.665 57.424 56.287 -0.880 0.000 0.929 73 K CB -0.573 31.578 32.500 -0.581 0.000 0.720 73 K HN 0.303 nan 8.250 nan 0.000 0.453 74 V N 1.546 121.330 119.914 -0.217 0.000 2.913 74 V HA -0.157 3.963 4.120 -0.000 0.000 0.260 74 V C 1.888 177.954 176.094 -0.046 0.000 1.098 74 V CA 1.332 63.573 62.300 -0.098 0.000 1.121 74 V CB -0.426 31.390 31.823 -0.011 0.000 0.714 74 V HN 0.290 nan 8.190 nan 0.000 0.487 75 L N -1.164 120.033 121.223 -0.042 0.000 2.354 75 L HA 0.054 4.394 4.340 -0.000 0.000 0.212 75 L C 2.243 179.102 176.870 -0.019 0.000 1.091 75 L CA 0.417 55.298 54.840 0.069 0.000 0.828 75 L CB -0.352 41.796 42.059 0.149 0.000 0.973 75 L HN 0.324 nan 8.230 nan 0.000 0.461 76 L N -0.117 120.996 121.223 -0.185 0.000 2.093 76 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 76 L C 2.130 178.838 176.870 -0.270 0.000 1.085 76 L CA 1.808 56.498 54.840 -0.250 0.000 0.755 76 L CB -0.443 41.376 42.059 -0.400 0.000 0.904 76 L HN 0.215 nan 8.230 nan 0.000 0.435 77 c N -0.028 118.416 118.600 -0.259 0.000 2.626 77 c HA 0.285 4.855 4.570 -0.000 0.000 0.266 77 c C 2.470 176.493 174.090 -0.113 0.000 1.317 77 c CA 0.142 56.329 56.329 -0.236 0.000 1.716 77 c CB -1.578 40.707 42.510 -0.375 0.000 1.819 77 c HN 0.727 nan 8.230 nan 0.000 0.578 78 G N 0.240 108.987 108.800 -0.089 0.000 2.551 78 G HA2 0.180 4.140 3.960 -0.000 0.000 0.216 78 G HA3 0.180 4.140 3.960 -0.000 0.000 0.216 78 G C 1.677 176.451 174.900 -0.211 0.000 1.137 78 G CA 0.947 46.074 45.100 0.045 0.000 0.798 78 G HN 0.542 nan 8.290 nan 0.000 0.536 79 A N 0.147 122.530 122.820 -0.728 0.000 1.943 79 A HA 0.305 4.625 4.320 -0.000 0.000 0.213 79 A C 2.395 179.601 177.584 -0.631 0.000 1.181 79 A CA 1.020 52.123 52.037 -1.555 0.000 0.653 79 A CB -0.291 17.848 19.000 -1.435 0.000 0.833 79 A HN 0.146 nan 8.150 nan 0.000 0.451 80 V N 0.468 120.171 119.914 -0.350 0.000 2.594 80 V HA -0.211 3.909 4.120 -0.000 0.000 0.253 80 V C 2.394 178.441 176.094 -0.077 0.000 1.069 80 V CA 1.702 63.898 62.300 -0.174 0.000 1.082 80 V CB -0.655 31.089 31.823 -0.132 0.000 0.680 80 V HN 0.528 nan 8.190 nan 0.000 0.469 81 L N -0.785 120.409 121.223 -0.048 0.000 2.102 81 L HA -0.032 4.308 4.340 -0.000 0.000 0.202 81 L C 2.617 179.508 176.870 0.035 0.000 1.076 81 L CA 1.377 56.245 54.840 0.047 0.000 0.761 81 L CB -0.718 41.414 42.059 0.122 0.000 0.921 81 L HN 0.323 nan 8.230 nan 0.000 0.444 82 S N 0.156 115.872 115.700 0.027 0.000 2.420 82 S HA -0.182 4.288 4.470 -0.000 0.000 0.237 82 S C 2.074 176.721 174.600 0.078 0.000 1.023 82 S CA 1.350 59.623 58.200 0.121 0.000 0.991 82 S CB -0.104 63.312 63.200 0.360 0.000 0.792 82 S HN 0.340 nan 8.310 nan 0.000 0.488 83 R N -0.154 120.351 120.500 0.009 0.000 2.127 83 R HA 0.100 4.440 4.340 -0.000 0.000 0.217 83 R C 2.183 178.498 176.300 0.025 0.000 1.074 83 R CA 1.170 57.280 56.100 0.016 0.000 0.991 83 R CB -0.345 29.943 30.300 -0.019 0.000 0.895 83 R HN 0.323 nan 8.270 nan 0.000 0.450 84 V N 1.612 121.540 119.914 0.024 0.000 2.515 84 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 84 V C 0.790 176.904 176.094 0.034 0.000 1.058 84 V CA 1.716 64.034 62.300 0.031 0.000 1.064 84 V CB -0.395 31.451 31.823 0.038 0.000 0.675 84 V HN 0.188 nan 8.190 nan 0.000 0.461 85 D N 0.262 120.687 120.400 0.043 0.000 2.358 85 D HA 0.197 4.837 4.640 -0.000 0.000 0.241 85 D C 1.068 177.395 176.300 0.045 0.000 1.094 85 D CA 0.973 55.001 54.000 0.046 0.000 0.907 85 D CB 0.126 40.964 40.800 0.062 0.000 0.893 85 D HN 0.489 nan 8.370 nan 0.000 0.528 86 A N -1.267 121.577 122.820 0.041 0.000 2.631 86 A HA 0.526 4.846 4.320 -0.000 0.000 0.258 86 A C 1.429 179.032 177.584 0.031 0.000 1.027 86 A CA 0.153 52.214 52.037 0.039 0.000 1.015 86 A CB -0.131 18.898 19.000 0.049 0.000 1.206 86 A HN 0.084 nan 8.150 nan 0.000 0.556 87 G N 0.299 109.115 108.800 0.028 0.000 2.258 87 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.274 87 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.274 87 G C 0.478 175.393 174.900 0.024 0.000 1.021 87 G CA 0.926 46.040 45.100 0.024 0.000 0.798 87 G HN 0.653 nan 8.290 nan 0.000 0.507 88 Q N -1.012 118.803 119.800 0.025 0.000 2.247 88 Q HA 0.372 4.712 4.340 -0.000 0.000 0.204 88 Q C 0.453 176.466 176.000 0.021 0.000 0.872 88 Q CA 0.707 56.524 55.803 0.024 0.000 0.951 88 Q CB 0.826 29.581 28.738 0.028 0.000 1.099 88 Q HN 0.582 nan 8.270 nan 0.000 0.501 89 E N 0.967 121.179 120.200 0.021 0.000 2.472 89 E HA 0.036 4.386 4.350 -0.000 0.000 0.290 89 E C -1.919 174.696 176.600 0.026 0.000 1.059 89 E CA -0.349 56.064 56.400 0.021 0.000 0.861 89 E CB 0.832 30.540 29.700 0.014 0.000 1.213 89 E HN 0.119 nan 8.360 nan 0.000 0.425 90 Q N 3.989 123.806 119.800 0.029 0.000 2.322 90 Q HA 0.468 4.808 4.340 -0.000 0.000 0.265 90 Q C 0.252 176.277 176.000 0.042 0.000 0.985 90 Q CA -0.802 55.020 55.803 0.032 0.000 0.849 90 Q CB 1.765 30.519 28.738 0.027 0.000 1.274 90 Q HN 0.624 nan 8.270 nan 0.000 0.449 91 L N 2.097 123.351 121.223 0.051 0.000 2.879 91 L HA -0.053 4.287 4.340 -0.000 0.000 0.254 91 L C 1.193 178.103 176.870 0.066 0.000 1.157 91 L CA 0.917 55.802 54.840 0.075 0.000 0.886 91 L CB -0.326 41.786 42.059 0.089 0.000 1.076 91 L HN 1.030 nan 8.230 nan 0.000 0.446 92 G N -1.103 107.726 108.800 0.048 0.000 2.815 92 G HA2 0.014 3.974 3.960 -0.000 0.000 0.215 92 G HA3 0.014 3.974 3.960 -0.000 0.000 0.215 92 G C 0.669 175.595 174.900 0.043 0.000 1.054 92 G CA -0.489 44.637 45.100 0.042 0.000 0.832 92 G HN 0.180 nan 8.290 nan 0.000 0.557 93 R N 1.605 122.132 120.500 0.045 0.000 2.488 93 R HA 0.096 4.436 4.340 -0.000 0.000 0.317 93 R C 0.286 176.625 176.300 0.065 0.000 0.941 93 R CA -0.244 55.886 56.100 0.050 0.000 1.076 93 R CB 0.135 30.462 30.300 0.046 0.000 0.917 93 R HN 0.153 nan 8.270 nan 0.000 0.407 94 R N 5.389 125.935 120.500 0.076 0.000 2.340 94 R HA 0.218 4.558 4.340 -0.000 0.000 0.300 94 R C -0.449 175.955 176.300 0.172 0.000 1.069 94 R CA -0.290 55.875 56.100 0.108 0.000 0.984 94 R CB 0.550 30.923 30.300 0.121 0.000 1.003 94 R HN 0.571 nan 8.270 nan 0.000 0.459 95 I N 2.863 123.543 120.570 0.183 0.000 2.707 95 I HA 0.259 4.429 4.170 -0.000 0.000 0.309 95 I C -0.585 175.683 176.117 0.253 0.000 1.001 95 I CA -1.093 60.350 61.300 0.237 0.000 1.129 95 I CB 1.787 39.913 38.000 0.210 0.000 1.308 95 I HN 0.638 nan 8.210 nan 0.000 0.466 96 H N 3.358 122.446 119.070 0.030 0.000 2.887 96 H HA 0.354 4.910 4.556 0.000 0.000 0.300 96 H C -1.062 174.238 175.328 -0.047 0.000 1.038 96 H CA -0.553 55.434 56.048 -0.102 0.000 1.352 96 H CB 0.516 30.226 29.762 -0.087 0.000 1.473 96 H HN 0.307 nan 8.280 nan 0.000 0.503 97 Y N 0.153 120.487 120.300 0.057 0.000 2.392 97 Y HA 0.699 5.249 4.550 -0.000 0.000 0.323 97 Y C 0.481 176.401 175.900 0.034 0.000 1.291 97 Y CA -1.319 56.807 58.100 0.042 0.000 1.345 97 Y CB 0.711 39.185 38.460 0.024 0.000 1.320 97 Y HN 0.436 nan 8.280 nan 0.000 0.518 98 S N -0.466 115.348 115.700 0.190 0.000 2.648 98 S HA 0.235 4.705 4.470 -0.000 0.000 0.305 98 S C 0.590 175.270 174.600 0.132 0.000 1.094 98 S CA -0.763 57.499 58.200 0.102 0.000 0.983 98 S CB 1.845 65.083 63.200 0.063 0.000 1.101 98 S HN 0.750 nan 8.310 nan 0.000 0.514 99 Q N 1.197 121.046 119.800 0.083 0.000 2.297 99 Q HA -0.124 4.216 4.340 -0.000 0.000 0.208 99 Q C 1.475 177.508 176.000 0.055 0.000 0.981 99 Q CA 2.063 57.908 55.803 0.071 0.000 0.876 99 Q CB -0.743 28.020 28.738 0.042 0.000 0.921 99 Q HN 0.826 nan 8.270 nan 0.000 0.446 100 N N 0.012 118.740 118.700 0.047 0.000 2.550 100 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 100 N C -0.554 174.972 175.510 0.026 0.000 1.110 100 N CA 0.651 53.718 53.050 0.027 0.000 0.912 100 N CB 0.180 38.678 38.487 0.018 0.000 0.968 100 N HN 0.114 nan 8.380 nan 0.000 0.448 101 D N 0.529 120.961 120.400 0.053 0.000 3.088 101 D HA 0.240 4.880 4.640 -0.000 0.000 0.310 101 D C -0.709 175.607 176.300 0.025 0.000 1.351 101 D CA -0.010 54.014 54.000 0.040 0.000 0.921 101 D CB 0.365 41.213 40.800 0.080 0.000 1.045 101 D HN 0.215 nan 8.370 nan 0.000 0.504 102 L N 0.161 121.395 121.223 0.018 0.000 2.466 102 L HA 0.546 4.886 4.340 -0.000 0.000 0.258 102 L C -0.168 176.710 176.870 0.013 0.000 0.973 102 L CA -1.042 53.804 54.840 0.009 0.000 0.826 102 L CB 2.506 44.579 42.059 0.024 0.000 1.372 102 L HN -0.152 nan 8.230 nan 0.000 0.409 103 V N -1.551 118.374 119.914 0.018 0.000 3.084 103 V HA 0.532 4.652 4.120 -0.000 0.000 0.311 103 V C -0.289 175.836 176.094 0.051 0.000 1.311 103 V CA -1.186 61.135 62.300 0.034 0.000 1.062 103 V CB 1.602 33.451 31.823 0.044 0.000 1.113 103 V HN 0.727 nan 8.190 nan 0.000 0.468 104 K N -0.282 120.159 120.400 0.069 0.000 2.542 104 K HA -0.032 4.288 4.320 -0.000 0.000 0.276 104 K C -0.293 176.410 176.600 0.171 0.000 0.963 104 K CA 0.393 56.742 56.287 0.103 0.000 0.975 104 K CB -0.226 32.330 32.500 0.094 0.000 0.901 104 K HN 1.044 nan 8.250 nan 0.000 0.506 105 Y N 1.456 121.762 120.300 0.011 0.000 2.976 105 Y HA -0.250 4.300 4.550 -0.000 0.000 0.184 105 Y C -0.994 174.907 175.900 0.002 0.000 1.493 105 Y CA 1.059 59.164 58.100 0.009 0.000 0.851 105 Y CB -1.288 37.181 38.460 0.015 0.000 1.355 105 Y HN 0.492 nan 8.280 nan 0.000 0.382 106 S N 5.379 121.011 115.700 -0.112 0.000 2.257 106 S HA 0.186 4.656 4.470 -0.000 0.000 0.191 106 S C -0.988 173.486 174.600 -0.210 0.000 1.386 106 S CA -0.272 57.833 58.200 -0.158 0.000 1.233 106 S CB 0.807 63.964 63.200 -0.072 0.000 1.138 106 S HN 0.532 nan 8.310 nan 0.000 0.483 107 P HA -0.123 nan 4.420 nan 0.000 0.215 107 P C 1.122 178.309 177.300 -0.188 0.000 1.157 107 P CA 1.349 64.268 63.100 -0.301 0.000 0.874 107 P CB 0.169 31.596 31.700 -0.456 0.000 0.790 108 V N -0.443 119.371 119.914 -0.167 0.000 3.263 108 V HA -0.016 4.104 4.120 -0.000 0.000 0.248 108 V C 2.293 178.360 176.094 -0.045 0.000 1.145 108 V CA 1.762 64.001 62.300 -0.100 0.000 1.107 108 V CB -1.364 30.444 31.823 -0.026 0.000 0.797 108 V HN 0.242 nan 8.190 nan 0.000 0.467 109 T N -0.711 113.799 114.554 -0.073 0.000 3.317 109 T HA 0.032 4.382 4.350 -0.000 0.000 0.250 109 T C 1.065 175.811 174.700 0.078 0.000 1.106 109 T CA 0.961 63.018 62.100 -0.072 0.000 0.986 109 T CB -0.315 68.334 68.868 -0.366 0.000 1.010 109 T HN 0.817 nan 8.240 nan 0.000 0.560 110 E N 0.098 120.311 120.200 0.022 0.000 2.474 110 E HA 0.202 4.552 4.350 -0.000 0.000 0.215 110 E C 1.722 178.305 176.600 -0.029 0.000 0.867 110 E CA -0.467 55.951 56.400 0.029 0.000 1.135 110 E CB 0.004 29.692 29.700 -0.021 0.000 1.147 110 E HN 0.283 nan 8.360 nan 0.000 0.534 111 K N 0.158 120.467 120.400 -0.153 0.000 2.296 111 K HA 0.048 4.368 4.320 -0.000 0.000 0.200 111 K C 0.356 176.743 176.600 -0.354 0.000 1.048 111 K CA 0.634 56.739 56.287 -0.303 0.000 0.966 111 K CB 0.190 32.404 32.500 -0.476 0.000 0.754 111 K HN 0.250 nan 8.250 nan 0.000 0.466 112 H N 0.353 119.454 119.070 0.052 0.000 2.505 112 H HA 0.111 4.667 4.556 -0.000 0.000 0.260 112 H C 0.992 176.228 175.328 -0.153 0.000 1.232 112 H CA -0.192 55.843 56.048 -0.022 0.000 0.991 112 H CB 0.126 29.899 29.762 0.019 0.000 1.729 112 H HN 0.066 nan 8.280 nan 0.000 0.561 113 L N 0.620 121.827 121.223 -0.027 0.000 2.191 113 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 113 L C 2.091 178.812 176.870 -0.249 0.000 1.103 113 L CA 1.684 56.453 54.840 -0.118 0.000 0.769 113 L CB 0.155 42.210 42.059 -0.006 0.000 0.908 113 L HN 0.409 nan 8.230 nan 0.000 0.438 114 T N -4.188 110.260 114.554 -0.177 0.000 3.252 114 T HA -0.074 4.276 4.350 -0.000 0.000 0.233 114 T C 1.464 176.018 174.700 -0.244 0.000 0.975 114 T CA 0.368 62.377 62.100 -0.151 0.000 1.318 114 T CB -0.726 68.109 68.868 -0.055 0.000 1.014 114 T HN 0.318 nan 8.240 nan 0.000 0.418 115 D N 2.720 123.019 120.400 -0.169 0.000 2.393 115 D HA 0.119 4.759 4.640 -0.000 0.000 0.220 115 D C 1.281 177.312 176.300 -0.448 0.000 0.974 115 D CA 0.897 54.782 54.000 -0.191 0.000 0.931 115 D CB -1.418 39.335 40.800 -0.078 0.000 0.889 115 D HN 0.954 nan 8.370 nan 0.000 0.512 116 G N -0.408 108.007 108.800 -0.641 0.000 2.992 116 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.340 116 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.340 116 G C -0.420 174.302 174.900 -0.296 0.000 1.539 116 G CA 0.204 44.860 45.100 -0.740 0.000 0.997 116 G HN 0.324 nan 8.290 nan 0.000 0.561 117 M N 0.594 120.174 119.600 -0.033 0.000 2.724 117 M HA 0.575 5.055 4.480 -0.000 0.000 0.310 117 M C 1.128 177.458 176.300 0.051 0.000 1.217 117 M CA -0.303 55.019 55.300 0.036 0.000 0.894 117 M CB 2.351 35.066 32.600 0.193 0.000 1.719 117 M HN 1.013 nan 8.290 nan 0.000 0.479 118 T N -1.711 112.860 114.554 0.027 0.000 2.891 118 T HA 0.448 4.798 4.350 -0.000 0.000 0.294 118 T C 0.942 175.676 174.700 0.057 0.000 1.065 118 T CA -0.871 61.258 62.100 0.047 0.000 0.936 118 T CB 0.453 69.342 68.868 0.035 0.000 1.415 118 T HN 0.374 nan 8.240 nan 0.000 0.572 119 V N 0.896 120.847 119.914 0.061 0.000 2.251 119 V HA 0.010 4.130 4.120 -0.000 0.000 0.237 119 V C 2.972 179.113 176.094 0.078 0.000 1.040 119 V CA 1.691 64.025 62.300 0.057 0.000 1.005 119 V CB -1.111 30.750 31.823 0.062 0.000 0.645 119 V HN 0.896 nan 8.190 nan 0.000 0.458 120 R N 0.467 121.057 120.500 0.150 0.000 2.134 120 R HA -0.283 4.057 4.340 -0.000 0.000 0.248 120 R C 2.129 178.597 176.300 0.279 0.000 1.143 120 R CA 2.542 58.831 56.100 0.314 0.000 0.957 120 R CB -0.361 30.095 30.300 0.260 0.000 0.867 120 R HN 0.651 nan 8.270 nan 0.000 0.441 121 E N 0.037 120.326 120.200 0.149 0.000 2.418 121 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 121 E C 1.850 178.465 176.600 0.025 0.000 1.026 121 E CA 0.530 56.990 56.400 0.099 0.000 0.862 121 E CB 0.079 29.810 29.700 0.052 0.000 0.799 121 E HN 0.434 nan 8.360 nan 0.000 0.518 122 L N -0.411 120.804 121.223 -0.014 0.000 2.270 122 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 122 L C 2.132 178.885 176.870 -0.195 0.000 1.104 122 L CA 0.284 55.078 54.840 -0.076 0.000 0.804 122 L CB 0.050 42.075 42.059 -0.058 0.000 0.937 122 L HN 0.312 nan 8.230 nan 0.000 0.450 123 c N -1.560 116.852 118.600 -0.313 0.000 2.518 123 c HA -0.114 4.456 4.570 -0.000 0.000 0.279 123 c C 3.188 176.814 174.090 -0.773 0.000 1.279 123 c CA 1.118 57.044 56.329 -0.673 0.000 1.703 123 c CB -0.203 41.588 42.510 -1.199 0.000 2.072 123 c HN 0.537 nan 8.230 nan 0.000 0.487 124 S N 0.654 115.997 115.700 -0.596 0.000 2.420 124 S HA -0.171 4.299 4.470 -0.000 0.000 0.237 124 S C 1.734 176.248 174.600 -0.143 0.000 1.023 124 S CA 1.761 59.826 58.200 -0.225 0.000 0.991 124 S CB -0.176 63.235 63.200 0.353 0.000 0.792 124 S HN 0.633 nan 8.310 nan 0.000 0.488 125 A N -0.191 122.542 122.820 -0.145 0.000 2.095 125 A HA 0.652 4.972 4.320 -0.000 0.000 0.212 125 A C 1.861 179.359 177.584 -0.143 0.000 1.162 125 A CA 0.786 52.763 52.037 -0.101 0.000 0.753 125 A CB -0.413 18.550 19.000 -0.061 0.000 0.840 125 A HN 0.680 nan 8.150 nan 0.000 0.468 126 A N -1.017 121.673 122.820 -0.217 0.000 2.462 126 A HA 0.625 4.945 4.320 -0.000 0.000 0.261 126 A C 1.116 178.560 177.584 -0.232 0.000 1.323 126 A CA 0.165 52.076 52.037 -0.211 0.000 0.913 126 A CB -0.315 18.538 19.000 -0.246 0.000 1.028 126 A HN 0.421 nan 8.150 nan 0.000 0.511 127 I N -2.516 117.923 120.570 -0.218 0.000 4.147 127 I HA -0.034 4.136 4.170 -0.000 0.000 0.278 127 I C 2.170 178.243 176.117 -0.073 0.000 1.133 127 I CA 1.056 62.252 61.300 -0.173 0.000 1.317 127 I CB 0.177 38.020 38.000 -0.262 0.000 1.688 127 I HN 0.271 nan 8.210 nan 0.000 0.432 128 T N -1.337 113.183 114.554 -0.057 0.000 3.113 128 T HA 0.116 4.466 4.350 -0.000 0.000 0.256 128 T C 1.386 176.092 174.700 0.010 0.000 1.131 128 T CA 0.655 62.760 62.100 0.009 0.000 1.074 128 T CB 0.338 69.240 68.868 0.056 0.000 0.944 128 T HN 0.052 nan 8.240 nan 0.000 0.516 129 M N 0.017 119.610 119.600 -0.011 0.000 2.198 129 M HA 0.401 4.881 4.480 -0.000 0.000 0.326 129 M C 0.883 177.200 176.300 0.027 0.000 0.924 129 M CA 0.134 55.435 55.300 0.002 0.000 1.118 129 M CB 0.222 32.800 32.600 -0.037 0.000 1.947 129 M HN 0.360 nan 8.290 nan 0.000 0.662 130 S N 2.694 118.397 115.700 0.004 0.000 3.749 130 S HA -0.134 4.336 4.470 -0.000 0.000 0.348 130 S C -0.073 174.550 174.600 0.039 0.000 1.045 130 S CA 0.423 58.650 58.200 0.045 0.000 1.051 130 S CB -1.235 62.050 63.200 0.142 0.000 0.898 130 S HN 0.580 nan 8.310 nan 0.000 0.472 131 D N 0.822 121.181 120.400 -0.067 0.000 2.455 131 D HA 0.163 4.803 4.640 -0.000 0.000 0.241 131 D C 1.282 177.554 176.300 -0.047 0.000 1.138 131 D CA 0.355 54.282 54.000 -0.123 0.000 0.877 131 D CB 0.294 41.011 40.800 -0.140 0.000 1.187 131 D HN 0.667 nan 8.370 nan 0.000 0.451 132 N N 1.144 119.832 118.700 -0.021 0.000 2.124 132 N HA -0.112 4.628 4.740 -0.000 0.000 0.189 132 N C 1.473 176.998 175.510 0.024 0.000 1.050 132 N CA 0.909 53.994 53.050 0.058 0.000 0.848 132 N CB 0.098 38.649 38.487 0.106 0.000 1.027 132 N HN 0.375 nan 8.380 nan 0.000 0.435 133 T N 1.178 115.712 114.554 -0.033 0.000 2.737 133 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 133 T C 1.903 176.539 174.700 -0.107 0.000 1.040 133 T CA 1.187 63.245 62.100 -0.069 0.000 1.142 133 T CB -0.375 68.398 68.868 -0.159 0.000 0.861 133 T HN 0.332 nan 8.240 nan 0.000 0.456 134 A N 0.867 123.601 122.820 -0.143 0.000 2.131 134 A HA 0.157 4.477 4.320 -0.000 0.000 0.220 134 A C 2.426 179.949 177.584 -0.101 0.000 1.158 134 A CA 1.672 53.620 52.037 -0.148 0.000 0.665 134 A CB -0.658 18.253 19.000 -0.148 0.000 0.795 134 A HN 0.541 nan 8.150 nan 0.000 0.460 135 A N -0.656 122.138 122.820 -0.044 0.000 2.044 135 A HA 0.029 4.349 4.320 -0.000 0.000 0.213 135 A C 1.850 179.490 177.584 0.093 0.000 1.169 135 A CA 0.823 52.851 52.037 -0.015 0.000 0.724 135 A CB -0.221 18.811 19.000 0.054 0.000 0.840 135 A HN 0.496 nan 8.150 nan 0.000 0.463 136 N N 0.420 119.206 118.700 0.144 0.000 2.171 136 N HA -0.024 4.716 4.740 -0.000 0.000 0.184 136 N C 1.705 177.366 175.510 0.253 0.000 1.021 136 N CA 1.055 54.283 53.050 0.298 0.000 0.854 136 N CB -0.297 38.352 38.487 0.271 0.000 0.994 136 N HN 0.441 nan 8.380 nan 0.000 0.426 137 L N 1.028 122.307 121.223 0.094 0.000 1.994 137 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 137 L C 2.265 179.176 176.870 0.068 0.000 1.071 137 L CA 0.901 55.781 54.840 0.067 0.000 0.745 137 L CB -0.518 41.528 42.059 -0.023 0.000 0.892 137 L HN 0.096 nan 8.230 nan 0.000 0.431 138 L N -0.578 120.650 121.223 0.009 0.000 2.265 138 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 138 L C 2.398 179.257 176.870 -0.018 0.000 1.117 138 L CA 0.906 55.727 54.840 -0.032 0.000 0.782 138 L CB -0.270 41.723 42.059 -0.109 0.000 0.914 138 L HN 0.335 nan 8.230 nan 0.000 0.441 139 L N -1.301 119.939 121.223 0.028 0.000 2.162 139 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 139 L C 2.508 179.428 176.870 0.084 0.000 1.086 139 L CA 0.921 55.733 54.840 -0.048 0.000 0.778 139 L CB -0.295 41.609 42.059 -0.258 0.000 0.928 139 L HN 0.178 nan 8.230 nan 0.000 0.446 140 T N -1.078 113.651 114.554 0.292 0.000 2.777 140 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 140 T C 1.763 176.561 174.700 0.164 0.000 1.040 140 T CA 1.872 64.169 62.100 0.328 0.000 1.141 140 T CB -0.246 68.778 68.868 0.259 0.000 0.868 140 T HN 0.491 nan 8.240 nan 0.000 0.444 141 T N 0.794 115.410 114.554 0.103 0.000 3.139 141 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 141 T C 1.448 176.169 174.700 0.036 0.000 1.164 141 T CA 0.805 62.941 62.100 0.061 0.000 1.075 141 T CB -0.808 68.083 68.868 0.038 0.000 0.904 141 T HN 0.710 nan 8.240 nan 0.000 0.540 142 I N -4.705 115.885 120.570 0.033 0.000 4.442 142 I HA 0.648 4.818 4.170 -0.000 0.000 0.331 142 I C 1.082 177.216 176.117 0.028 0.000 1.364 142 I CA -0.149 61.155 61.300 0.007 0.000 1.207 142 I CB 0.426 38.398 38.000 -0.047 0.000 1.298 142 I HN 0.205 nan 8.210 nan 0.000 0.463 143 G N 1.031 109.871 108.800 0.067 0.000 2.148 143 G HA2 0.168 4.128 3.960 -0.000 0.000 0.203 143 G HA3 0.168 4.128 3.960 -0.000 0.000 0.203 143 G C 0.822 175.776 174.900 0.091 0.000 0.993 143 G CA -0.208 44.944 45.100 0.086 0.000 0.661 143 G HN 1.609 nan 8.290 nan 0.000 0.518 144 G N -0.671 108.152 108.800 0.038 0.000 2.693 144 G HA2 0.062 4.022 3.960 -0.000 0.000 0.226 144 G HA3 0.062 4.022 3.960 -0.000 0.000 0.226 144 G C -0.839 173.863 174.900 -0.330 0.000 1.354 144 G CA 0.347 45.314 45.100 -0.223 0.000 0.873 144 G HN 0.593 nan 8.290 nan 0.000 0.562 145 P HA -0.050 nan 4.420 nan 0.000 0.215 145 P C 1.911 179.136 177.300 -0.125 0.000 1.153 145 P CA 2.121 65.027 63.100 -0.322 0.000 0.853 145 P CB -0.091 31.387 31.700 -0.371 0.000 0.788 146 K N -0.450 119.911 120.400 -0.066 0.000 2.074 146 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 146 K C 2.001 178.600 176.600 -0.001 0.000 1.048 146 K CA 1.292 57.567 56.287 -0.020 0.000 0.926 146 K CB -0.402 32.103 32.500 0.009 0.000 0.713 146 K HN 0.164 nan 8.250 nan 0.000 0.444 147 E N 0.825 121.027 120.200 0.003 0.000 2.072 147 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 147 E C 2.021 178.664 176.600 0.072 0.000 0.982 147 E CA 0.682 57.104 56.400 0.037 0.000 0.803 147 E CB -0.299 29.417 29.700 0.026 0.000 0.755 147 E HN 0.135 nan 8.360 nan 0.000 0.453 148 L N 1.279 122.521 121.223 0.033 0.000 2.131 148 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 148 L C 2.012 178.979 176.870 0.161 0.000 1.092 148 L CA 1.772 56.668 54.840 0.093 0.000 0.759 148 L CB -0.845 41.242 42.059 0.045 0.000 0.903 148 L HN 0.029 nan 8.230 nan 0.000 0.435 149 T N -0.397 114.209 114.554 0.088 0.000 2.857 149 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 149 T C 1.914 176.687 174.700 0.123 0.000 1.048 149 T CA 1.081 63.233 62.100 0.086 0.000 1.139 149 T CB -0.356 68.525 68.868 0.022 0.000 0.874 149 T HN 0.512 nan 8.240 nan 0.000 0.455 150 A N 1.562 124.451 122.820 0.114 0.000 1.858 150 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 150 A C 1.983 179.687 177.584 0.200 0.000 1.190 150 A CA 1.508 53.628 52.037 0.139 0.000 0.617 150 A CB -1.153 17.912 19.000 0.108 0.000 0.827 150 A HN 0.467 nan 8.150 nan 0.000 0.443 151 F N 0.393 120.382 119.950 0.064 0.000 2.115 151 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 151 F C 1.664 177.501 175.800 0.061 0.000 1.092 151 F CA 1.879 59.911 58.000 0.054 0.000 1.245 151 F CB -0.310 38.711 39.000 0.034 0.000 0.995 151 F HN 0.135 nan 8.300 nan 0.000 0.481 152 L N -0.495 120.733 121.223 0.009 0.000 2.217 152 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 152 L C 2.283 179.118 176.870 -0.057 0.000 1.107 152 L CA 1.676 56.461 54.840 -0.092 0.000 0.783 152 L CB -1.463 40.638 42.059 0.069 0.000 0.919 152 L HN 0.246 nan 8.230 nan 0.000 0.442 153 H N -0.308 118.735 119.070 -0.046 0.000 2.372 153 H HA 0.102 4.658 4.556 0.000 0.000 0.301 153 H C 1.020 176.337 175.328 -0.018 0.000 1.065 153 H CA 0.948 57.007 56.048 0.019 0.000 1.364 153 H CB 0.237 30.051 29.762 0.086 0.000 1.406 153 H HN 0.172 nan 8.280 nan 0.000 0.521 154 N N 1.072 119.789 118.700 0.028 0.000 3.111 154 N HA 0.039 4.779 4.740 -0.000 0.000 0.302 154 N C 0.146 175.566 175.510 -0.151 0.000 1.317 154 N CA 0.560 53.588 53.050 -0.037 0.000 1.151 154 N CB -0.001 38.503 38.487 0.028 0.000 1.456 154 N HN 0.685 nan 8.380 nan 0.000 0.547 155 M N -5.234 114.243 119.600 -0.205 0.000 2.749 155 M HA 0.227 4.707 4.480 -0.000 0.000 0.479 155 M C 0.510 176.672 176.300 -0.229 0.000 1.231 155 M CA -0.078 55.085 55.300 -0.228 0.000 0.974 155 M CB 0.324 32.726 32.600 -0.331 0.000 2.119 155 M HN -0.052 nan 8.290 nan 0.000 0.717 156 G N 1.382 110.004 108.800 -0.297 0.000 2.131 156 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.201 156 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.201 156 G C -0.803 173.806 174.900 -0.485 0.000 1.000 156 G CA 0.197 45.072 45.100 -0.375 0.000 0.680 156 G HN 0.655 nan 8.290 nan 0.000 0.514 157 D N -0.568 119.530 120.400 -0.504 0.000 2.389 157 D HA 0.504 5.144 4.640 -0.000 0.000 0.256 157 D C 1.011 177.147 176.300 -0.274 0.000 1.239 157 D CA -0.823 52.966 54.000 -0.352 0.000 0.925 157 D CB 0.333 41.037 40.800 -0.160 0.000 1.145 157 D HN 0.199 nan 8.370 nan 0.000 0.542 158 H N 2.332 121.395 119.070 -0.012 0.000 2.551 158 H HA 0.149 4.705 4.556 -0.000 0.000 0.271 158 H C 1.532 176.903 175.328 0.070 0.000 0.984 158 H CA 0.125 56.219 56.048 0.077 0.000 1.164 158 H CB 0.431 30.225 29.762 0.055 0.000 1.437 158 H HN 0.230 nan 8.280 nan 0.000 0.550 159 V N 0.815 120.788 119.914 0.099 0.000 2.284 159 V HA -0.094 4.026 4.120 -0.000 0.000 0.236 159 V C 1.072 177.206 176.094 0.065 0.000 1.044 159 V CA 1.076 63.420 62.300 0.074 0.000 1.019 159 V CB -0.478 31.373 31.823 0.046 0.000 0.657 159 V HN 0.266 nan 8.190 nan 0.000 0.465 160 T N 3.380 117.967 114.554 0.055 0.000 2.946 160 T HA 0.271 4.621 4.350 -0.000 0.000 0.312 160 T C -0.041 174.695 174.700 0.059 0.000 1.066 160 T CA 0.477 62.610 62.100 0.055 0.000 1.138 160 T CB -0.138 68.769 68.868 0.066 0.000 1.014 160 T HN 0.668 nan 8.240 nan 0.000 0.544 161 R N 1.294 121.815 120.500 0.034 0.000 2.561 161 R HA 0.682 5.022 4.340 -0.000 0.000 0.266 161 R C -2.135 174.151 176.300 -0.023 0.000 1.091 161 R CA -1.099 55.011 56.100 0.017 0.000 0.927 161 R CB 0.871 31.176 30.300 0.008 0.000 1.240 161 R HN 0.416 nan 8.270 nan 0.000 0.449 162 L N 1.614 122.812 121.223 -0.042 0.000 2.346 162 L HA 0.538 4.878 4.340 -0.000 0.000 0.274 162 L C -0.926 175.871 176.870 -0.122 0.000 1.007 162 L CA 0.078 54.847 54.840 -0.119 0.000 0.818 162 L CB 2.194 44.174 42.059 -0.131 0.000 1.284 162 L HN 0.887 nan 8.230 nan 0.000 0.424 163 D N 1.604 121.919 120.400 -0.141 0.000 2.449 163 D HA 0.257 4.897 4.640 -0.000 0.000 0.255 163 D C -0.164 176.089 176.300 -0.079 0.000 1.121 163 D CA -0.013 53.931 54.000 -0.093 0.000 0.830 163 D CB 0.577 41.346 40.800 -0.052 0.000 1.280 163 D HN 0.328 nan 8.370 nan 0.000 0.522 164 R N -0.638 119.787 120.500 -0.125 0.000 2.912 164 R HA 0.586 4.926 4.340 -0.000 0.000 0.262 164 R C -1.018 175.202 176.300 -0.132 0.000 1.057 164 R CA -0.891 55.200 56.100 -0.015 0.000 0.981 164 R CB 1.464 31.780 30.300 0.027 0.000 1.201 164 R HN -0.095 nan 8.270 nan 0.000 0.484 165 W N 0.235 121.490 121.300 -0.074 0.000 2.154 165 W HA 0.338 4.998 4.660 0.000 0.000 0.486 165 W C 0.292 176.773 176.519 -0.063 0.000 1.940 165 W CA -0.354 56.958 57.345 -0.056 0.000 2.166 165 W CB 0.243 29.695 29.460 -0.014 0.000 1.738 165 W HN 0.130 nan 8.180 nan 0.000 0.741 166 E N 1.770 122.129 120.200 0.265 0.000 2.216 166 E HA 0.161 4.511 4.350 -0.000 0.000 0.279 166 E C -1.639 175.041 176.600 0.133 0.000 0.997 166 E CA -1.454 55.039 56.400 0.155 0.000 0.817 166 E CB 1.653 31.458 29.700 0.175 0.000 1.096 166 E HN 0.108 nan 8.360 nan 0.000 0.393 167 P HA 0.135 nan 4.420 nan 0.000 0.267 167 P C -0.114 177.210 177.300 0.041 0.000 1.289 167 P CA 0.133 63.274 63.100 0.069 0.000 0.866 167 P CB 0.467 32.207 31.700 0.066 0.000 1.309 168 E N 0.924 121.153 120.200 0.049 0.000 2.413 168 E HA -0.034 4.316 4.350 -0.000 0.000 0.204 168 E C 0.822 177.424 176.600 0.003 0.000 1.275 168 E CA 0.397 56.815 56.400 0.031 0.000 1.090 168 E CB -0.968 28.759 29.700 0.045 0.000 1.145 168 E HN 0.345 nan 8.360 nan 0.000 0.472 169 L N -3.706 117.499 121.223 -0.031 0.000 3.168 169 L HA 0.436 4.776 4.340 -0.000 0.000 0.277 169 L C -0.129 176.692 176.870 -0.082 0.000 1.245 169 L CA -0.178 54.605 54.840 -0.095 0.000 1.035 169 L CB 0.127 42.055 42.059 -0.218 0.000 1.399 169 L HN -0.172 nan 8.230 nan 0.000 0.580 170 N N -0.549 118.129 118.700 -0.037 0.000 2.291 170 N HA 0.105 4.845 4.740 -0.000 0.000 0.244 170 N C 1.035 176.536 175.510 -0.014 0.000 1.216 170 N CA -0.133 52.905 53.050 -0.020 0.000 0.879 170 N CB 0.288 38.776 38.487 0.002 0.000 1.167 170 N HN 0.167 nan 8.380 nan 0.000 0.515 171 E N 1.324 121.512 120.200 -0.021 0.000 2.136 171 E HA -0.297 4.053 4.350 -0.000 0.000 0.202 171 E C 1.350 177.940 176.600 -0.018 0.000 1.019 171 E CA 1.473 57.862 56.400 -0.018 0.000 0.819 171 E CB -0.196 29.490 29.700 -0.022 0.000 0.739 171 E HN 0.394 nan 8.360 nan 0.000 0.458 172 A N 0.158 122.963 122.820 -0.025 0.000 3.420 172 A HA -0.262 4.058 4.320 -0.000 0.000 0.269 172 A C 0.776 178.340 177.584 -0.034 0.000 1.122 172 A CA 1.042 53.064 52.037 -0.024 0.000 1.023 172 A CB -2.434 16.564 19.000 -0.004 0.000 1.099 172 A HN 0.332 nan 8.150 nan 0.000 0.860 173 I N 0.979 121.529 120.570 -0.033 0.000 3.015 173 I HA -0.006 4.164 4.170 -0.000 0.000 0.309 173 I C -1.757 174.330 176.117 -0.050 0.000 1.229 173 I CA -0.633 60.646 61.300 -0.035 0.000 1.430 173 I CB 0.106 38.088 38.000 -0.031 0.000 1.347 173 I HN 0.126 nan 8.210 nan 0.000 0.544 174 P HA 0.002 nan 4.420 nan 0.000 0.264 174 P C 0.168 177.427 177.300 -0.068 0.000 1.193 174 P CA 0.370 63.430 63.100 -0.067 0.000 0.763 174 P CB 0.340 32.008 31.700 -0.053 0.000 0.810 175 N N -0.327 118.320 118.700 -0.088 0.000 2.972 175 N HA -0.200 4.540 4.740 -0.000 0.000 0.225 175 N C -0.065 175.404 175.510 -0.068 0.000 0.883 175 N CA 1.096 54.099 53.050 -0.079 0.000 1.010 175 N CB -1.476 36.975 38.487 -0.059 0.000 1.052 175 N HN 0.551 nan 8.380 nan 0.000 0.598 176 D N 1.956 122.316 120.400 -0.066 0.000 2.338 176 D HA 0.100 4.740 4.640 -0.000 0.000 0.255 176 D C 0.877 177.138 176.300 -0.064 0.000 1.237 176 D CA 0.301 54.268 54.000 -0.056 0.000 0.883 176 D CB 0.421 41.191 40.800 -0.049 0.000 1.087 176 D HN 0.147 nan 8.370 nan 0.000 0.485 177 E N 3.071 123.238 120.200 -0.055 0.000 2.463 177 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 177 E C 0.203 176.773 176.600 -0.050 0.000 1.083 177 E CA 0.080 56.447 56.400 -0.054 0.000 0.872 177 E CB 0.297 29.972 29.700 -0.042 0.000 0.966 177 E HN 0.365 nan 8.360 nan 0.000 0.491 178 R N 1.511 121.980 120.500 -0.052 0.000 2.441 178 R HA 0.048 4.388 4.340 -0.000 0.000 0.284 178 R C -0.075 176.180 176.300 -0.074 0.000 1.070 178 R CA -0.260 55.806 56.100 -0.056 0.000 1.047 178 R CB 0.518 30.789 30.300 -0.048 0.000 1.016 178 R HN 0.039 nan 8.270 nan 0.000 0.477 179 D N 0.258 120.605 120.400 -0.088 0.000 2.911 179 D HA -0.164 4.476 4.640 -0.000 0.000 0.227 179 D C 0.174 176.414 176.300 -0.100 0.000 1.164 179 D CA 1.808 55.735 54.000 -0.121 0.000 0.782 179 D CB -1.002 39.703 40.800 -0.157 0.000 1.094 179 D HN 0.753 nan 8.370 nan 0.000 0.425 180 T N -3.947 110.562 114.554 -0.075 0.000 2.910 180 T HA 0.718 5.068 4.350 -0.000 0.000 0.279 180 T C 0.389 175.060 174.700 -0.048 0.000 0.989 180 T CA -0.035 62.019 62.100 -0.077 0.000 0.968 180 T CB 3.292 72.117 68.868 -0.071 0.000 1.135 180 T HN 0.079 nan 8.240 nan 0.000 0.562 181 T N -1.477 113.051 114.554 -0.042 0.000 2.637 181 T HA 0.557 4.907 4.350 -0.000 0.000 0.303 181 T C -1.611 173.128 174.700 0.066 0.000 1.288 181 T CA -0.510 61.595 62.100 0.009 0.000 1.040 181 T CB 1.358 70.234 68.868 0.012 0.000 1.644 181 T HN 0.852 nan 8.240 nan 0.000 0.480 182 T N 2.193 116.806 114.554 0.098 0.000 2.916 182 T HA 0.501 4.851 4.350 -0.000 0.000 0.298 182 T C -2.145 172.641 174.700 0.143 0.000 1.031 182 T CA -1.105 61.078 62.100 0.138 0.000 0.993 182 T CB 1.890 70.814 68.868 0.094 0.000 1.045 182 T HN 0.296 nan 8.240 nan 0.000 0.454 183 P HA -0.104 nan 4.420 nan 0.000 0.217 183 P C 1.161 178.490 177.300 0.048 0.000 1.148 183 P CA 0.869 64.030 63.100 0.103 0.000 0.828 183 P CB 0.225 31.939 31.700 0.023 0.000 0.783 184 A N -0.428 122.418 122.820 0.044 0.000 1.898 184 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 184 A C 2.273 179.868 177.584 0.018 0.000 1.183 184 A CA 1.686 53.734 52.037 0.018 0.000 0.622 184 A CB -1.469 17.542 19.000 0.019 0.000 0.824 184 A HN 0.176 nan 8.150 nan 0.000 0.444 185 A N -0.635 122.205 122.820 0.033 0.000 1.841 185 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 185 A C 2.178 179.783 177.584 0.035 0.000 1.195 185 A CA 2.267 54.317 52.037 0.022 0.000 0.611 185 A CB -0.603 18.414 19.000 0.029 0.000 0.835 185 A HN 0.566 nan 8.150 nan 0.000 0.443 186 M N 0.313 119.959 119.600 0.076 0.000 2.260 186 M HA -0.108 4.372 4.480 -0.000 0.000 0.261 186 M C 1.878 178.212 176.300 0.056 0.000 1.066 186 M CA 1.541 56.901 55.300 0.099 0.000 1.082 186 M CB -0.568 32.149 32.600 0.196 0.000 1.388 186 M HN 0.417 nan 8.290 nan 0.000 0.419 187 A N -0.878 121.959 122.820 0.028 0.000 1.835 187 A HA -0.083 4.237 4.320 -0.000 0.000 0.213 187 A C 2.214 179.795 177.584 -0.005 0.000 1.210 187 A CA 1.997 54.033 52.037 -0.002 0.000 0.605 187 A CB -1.596 17.387 19.000 -0.028 0.000 0.860 187 A HN 0.632 nan 8.150 nan 0.000 0.447 188 T N -2.761 111.785 114.554 -0.012 0.000 2.822 188 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 188 T C 1.714 176.399 174.700 -0.024 0.000 1.064 188 T CA 2.289 64.375 62.100 -0.023 0.000 1.131 188 T CB -0.900 67.948 68.868 -0.034 0.000 0.858 188 T HN 0.316 nan 8.240 nan 0.000 0.483 189 T N 1.847 116.394 114.554 -0.013 0.000 2.770 189 T HA 0.145 4.495 4.350 -0.000 0.000 0.258 189 T C 1.656 176.365 174.700 0.015 0.000 1.039 189 T CA 0.960 63.054 62.100 -0.011 0.000 1.143 189 T CB -0.503 68.368 68.868 0.006 0.000 0.866 189 T HN 0.257 nan 8.240 nan 0.000 0.428 190 L N 1.717 122.960 121.223 0.034 0.000 2.353 190 L HA 0.076 4.416 4.340 -0.000 0.000 0.220 190 L C 2.278 179.170 176.870 0.038 0.000 1.133 190 L CA 1.429 56.298 54.840 0.048 0.000 0.798 190 L CB -0.605 41.484 42.059 0.051 0.000 0.922 190 L HN 0.096 nan 8.230 nan 0.000 0.445 191 R N -0.267 120.243 120.500 0.017 0.000 2.062 191 R HA -0.108 4.232 4.340 -0.000 0.000 0.226 191 R C 2.029 178.333 176.300 0.006 0.000 1.125 191 R CA 1.303 57.407 56.100 0.008 0.000 0.966 191 R CB -0.135 30.160 30.300 -0.008 0.000 0.861 191 R HN 0.325 nan 8.270 nan 0.000 0.433 192 K N 0.253 120.651 120.400 -0.003 0.000 2.362 192 K HA -0.062 4.258 4.320 -0.000 0.000 0.200 192 K C 1.119 177.728 176.600 0.015 0.000 1.046 192 K CA 0.554 56.836 56.287 -0.009 0.000 0.952 192 K CB 0.126 32.603 32.500 -0.038 0.000 0.753 192 K HN 0.134 nan 8.250 nan 0.000 0.466 193 L N 0.234 121.481 121.223 0.041 0.000 2.653 193 L HA 0.139 4.479 4.340 -0.000 0.000 0.231 193 L C 0.882 177.798 176.870 0.077 0.000 1.153 193 L CA 0.885 55.773 54.840 0.080 0.000 0.933 193 L CB 0.263 42.392 42.059 0.117 0.000 1.175 193 L HN 0.086 nan 8.230 nan 0.000 0.473 194 L N -2.750 118.504 121.223 0.051 0.000 3.689 194 L HA 0.165 4.505 4.340 -0.000 0.000 0.344 194 L C 1.235 178.117 176.870 0.019 0.000 1.221 194 L CA 0.657 55.525 54.840 0.046 0.000 1.171 194 L CB 0.421 42.514 42.059 0.056 0.000 1.540 194 L HN 0.277 nan 8.230 nan 0.000 0.631 195 T N -3.449 111.112 114.554 0.012 0.000 3.431 195 T HA 0.274 4.624 4.350 -0.000 0.000 0.207 195 T C 1.206 175.904 174.700 -0.003 0.000 0.979 195 T CA 0.617 62.715 62.100 -0.003 0.000 1.141 195 T CB -0.491 68.370 68.868 -0.011 0.000 1.278 195 T HN 0.034 nan 8.240 nan 0.000 0.334 196 G N 1.561 110.358 108.800 -0.005 0.000 2.939 196 G HA2 0.146 4.106 3.960 -0.000 0.000 0.257 196 G HA3 0.146 4.106 3.960 -0.000 0.000 0.257 196 G C 0.490 175.390 174.900 0.001 0.000 1.259 196 G CA -0.097 44.999 45.100 -0.007 0.000 0.928 196 G HN 0.536 nan 8.290 nan 0.000 0.615 197 E N -0.220 119.980 120.200 -0.001 0.000 2.502 197 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 197 E C 2.241 178.851 176.600 0.015 0.000 1.062 197 E CA -0.350 56.054 56.400 0.006 0.000 0.867 197 E CB -0.046 29.656 29.700 0.003 0.000 0.888 197 E HN 0.330 nan 8.360 nan 0.000 0.510 198 L N 0.192 121.423 121.223 0.013 0.000 2.450 198 L HA -0.067 4.273 4.340 -0.000 0.000 0.225 198 L C 0.298 177.205 176.870 0.062 0.000 1.145 198 L CA 1.300 56.155 54.840 0.025 0.000 0.801 198 L CB -0.064 41.997 42.059 0.003 0.000 0.924 198 L HN 0.001 nan 8.230 nan 0.000 0.447 199 L N -1.462 119.793 121.223 0.054 0.000 2.466 199 L HA 0.336 4.676 4.340 -0.000 0.000 0.258 199 L C -0.275 176.618 176.870 0.039 0.000 0.973 199 L CA -0.616 54.263 54.840 0.064 0.000 0.826 199 L CB 2.102 44.210 42.059 0.082 0.000 1.372 199 L HN -0.046 nan 8.230 nan 0.000 0.409 200 T N -0.911 113.663 114.554 0.033 0.000 2.882 200 T HA 0.178 4.528 4.350 -0.000 0.000 0.287 200 T C 1.214 175.920 174.700 0.009 0.000 0.992 200 T CA -0.746 61.365 62.100 0.018 0.000 1.076 200 T CB 1.453 70.330 68.868 0.014 0.000 0.961 200 T HN 0.583 nan 8.240 nan 0.000 0.490 201 L N 1.882 123.105 121.223 0.001 0.000 2.230 201 L HA -0.243 4.097 4.340 -0.000 0.000 0.217 201 L C 2.388 179.248 176.870 -0.017 0.000 1.090 201 L CA 2.773 57.609 54.840 -0.007 0.000 0.771 201 L CB -1.820 40.233 42.059 -0.012 0.000 0.892 201 L HN 0.981 nan 8.230 nan 0.000 0.438 202 A N -1.260 121.549 122.820 -0.018 0.000 1.902 202 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 202 A C 2.343 179.897 177.584 -0.049 0.000 1.181 202 A CA 1.994 54.011 52.037 -0.034 0.000 0.623 202 A CB -0.513 18.471 19.000 -0.026 0.000 0.818 202 A HN 0.589 nan 8.150 nan 0.000 0.443 203 S N -1.554 114.133 115.700 -0.022 0.000 2.468 203 S HA 0.057 4.527 4.470 -0.000 0.000 0.226 203 S C 1.806 176.415 174.600 0.015 0.000 1.051 203 S CA 0.288 58.481 58.200 -0.012 0.000 0.943 203 S CB -0.166 63.055 63.200 0.034 0.000 0.810 203 S HN 0.592 nan 8.310 nan 0.000 0.509 204 R N 1.083 121.598 120.500 0.025 0.000 2.377 204 R HA -0.013 4.327 4.340 -0.000 0.000 0.207 204 R C 1.698 178.015 176.300 0.028 0.000 1.075 204 R CA 0.855 56.978 56.100 0.039 0.000 1.035 204 R CB 0.025 30.343 30.300 0.029 0.000 0.857 204 R HN 0.253 nan 8.270 nan 0.000 0.475 205 Q N -1.218 118.581 119.800 -0.002 0.000 2.288 205 Q HA -0.001 4.339 4.340 -0.000 0.000 0.256 205 Q C 1.435 177.398 176.000 -0.062 0.000 0.835 205 Q CA 0.266 56.061 55.803 -0.014 0.000 0.958 205 Q CB 0.379 29.098 28.738 -0.032 0.000 1.125 205 Q HN 0.093 nan 8.270 nan 0.000 0.513 206 Q N -0.150 119.574 119.800 -0.126 0.000 2.172 206 Q HA 0.006 4.346 4.340 -0.000 0.000 0.200 206 Q C 1.549 177.433 176.000 -0.193 0.000 0.964 206 Q CA 1.087 56.680 55.803 -0.349 0.000 0.855 206 Q CB -0.140 28.313 28.738 -0.475 0.000 0.918 206 Q HN 0.432 nan 8.270 nan 0.000 0.444 207 L N -0.301 120.993 121.223 0.119 0.000 2.044 207 L HA 0.061 4.401 4.340 -0.000 0.000 0.205 207 L C 2.138 179.162 176.870 0.257 0.000 1.075 207 L CA 1.460 56.505 54.840 0.343 0.000 0.747 207 L CB -0.600 41.610 42.059 0.251 0.000 0.903 207 L HN 0.405 nan 8.230 nan 0.000 0.435 208 I N -0.791 119.877 120.570 0.164 0.000 2.394 208 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 208 I C 1.363 177.571 176.117 0.151 0.000 1.136 208 I CA 1.401 62.807 61.300 0.177 0.000 1.425 208 I CB -0.142 37.977 38.000 0.198 0.000 1.079 208 I HN 0.321 nan 8.210 nan 0.000 0.425 209 D N -0.295 120.156 120.400 0.086 0.000 2.317 209 D HA -0.144 4.496 4.640 -0.000 0.000 0.211 209 D C 1.646 177.989 176.300 0.071 0.000 0.966 209 D CA 0.585 54.599 54.000 0.025 0.000 0.876 209 D CB -0.098 40.663 40.800 -0.065 0.000 0.927 209 D HN 0.480 nan 8.370 nan 0.000 0.519 210 W N 0.386 121.688 121.300 0.004 0.000 2.770 210 W HA 0.185 4.845 4.660 -0.000 0.000 0.256 210 W C 1.844 178.356 176.519 -0.013 0.000 1.291 210 W CA 0.256 57.596 57.345 -0.007 0.000 1.396 210 W CB -0.156 29.299 29.460 -0.008 0.000 1.114 210 W HN 0.024 nan 8.180 nan 0.000 0.637 211 M N -1.189 118.538 119.600 0.213 0.000 2.466 211 M HA -0.017 4.463 4.480 -0.000 0.000 0.265 211 M C 1.384 177.705 176.300 0.035 0.000 1.122 211 M CA 0.921 56.286 55.300 0.108 0.000 1.157 211 M CB -0.359 32.305 32.600 0.106 0.000 1.352 211 M HN -0.234 nan 8.290 nan 0.000 0.464 212 E N 0.840 121.035 120.200 -0.009 0.000 2.382 212 E HA 0.095 4.445 4.350 -0.000 0.000 0.190 212 E C 0.385 176.949 176.600 -0.061 0.000 1.125 212 E CA -0.072 56.255 56.400 -0.121 0.000 0.929 212 E CB 0.181 29.718 29.700 -0.273 0.000 1.053 212 E HN 0.399 nan 8.360 nan 0.000 0.475 213 A N 0.749 123.574 122.820 0.008 0.000 2.605 213 A HA 0.065 4.385 4.320 -0.000 0.000 0.292 213 A C -0.052 177.553 177.584 0.035 0.000 1.055 213 A CA -0.514 51.539 52.037 0.026 0.000 0.969 213 A CB 0.292 19.332 19.000 0.068 0.000 1.236 213 A HN 0.266 nan 8.150 nan 0.000 0.534 214 D N 1.069 121.482 120.400 0.022 0.000 2.472 214 D HA 0.046 4.686 4.640 -0.000 0.000 0.237 214 D C -0.244 176.069 176.300 0.023 0.000 1.141 214 D CA 0.583 54.597 54.000 0.024 0.000 0.875 214 D CB 0.741 41.551 40.800 0.018 0.000 1.192 214 D HN 0.043 nan 8.370 nan 0.000 0.450 215 K N 3.513 123.932 120.400 0.031 0.000 3.084 215 K HA 0.176 4.496 4.320 -0.000 0.000 0.210 215 K C 0.381 177.009 176.600 0.048 0.000 1.137 215 K CA -0.197 56.111 56.287 0.034 0.000 1.010 215 K CB 0.742 33.262 32.500 0.033 0.000 0.806 215 K HN 0.391 nan 8.250 nan 0.000 0.460 216 V N -4.388 115.555 119.914 0.047 0.000 3.487 216 V HA 0.375 4.495 4.120 -0.000 0.000 0.263 216 V C 0.405 176.522 176.094 0.038 0.000 1.722 216 V CA -0.198 62.137 62.300 0.058 0.000 1.066 216 V CB 0.356 32.235 31.823 0.094 0.000 0.905 216 V HN 0.047 nan 8.190 nan 0.000 0.387 217 A N 0.977 123.815 122.820 0.030 0.000 2.582 217 A HA 0.849 5.169 4.320 -0.000 0.000 0.336 217 A C 0.940 178.533 177.584 0.015 0.000 1.445 217 A CA 0.554 52.604 52.037 0.022 0.000 0.997 217 A CB 0.213 19.226 19.000 0.021 0.000 1.148 217 A HN 0.774 nan 8.150 nan 0.000 0.514 218 G N 2.015 110.822 108.800 0.013 0.000 2.735 218 G HA2 0.215 4.175 3.960 -0.000 0.000 0.204 218 G HA3 0.215 4.175 3.960 -0.000 0.000 0.204 218 G C -0.866 174.037 174.900 0.005 0.000 1.218 218 G CA 0.133 45.238 45.100 0.008 0.000 0.612 218 G HN 0.507 nan 8.290 nan 0.000 0.913 219 P HA 0.194 nan 4.420 nan 0.000 0.252 219 P C 0.348 177.651 177.300 0.005 0.000 1.265 219 P CA 0.415 63.517 63.100 0.003 0.000 0.775 219 P CB 0.191 31.892 31.700 0.003 0.000 1.128 220 L N -1.418 119.810 121.223 0.008 0.000 2.818 220 L HA 0.338 4.678 4.340 -0.000 0.000 0.230 220 L C 1.586 178.464 176.870 0.014 0.000 2.013 220 L CA -1.098 53.749 54.840 0.012 0.000 2.420 220 L CB -0.442 41.626 42.059 0.014 0.000 2.612 220 L HN -0.363 nan 8.230 nan 0.000 0.595 221 L N 1.631 122.868 121.223 0.024 0.000 3.301 221 L HA -0.036 4.304 4.340 -0.000 0.000 0.269 221 L C 1.809 178.697 176.870 0.029 0.000 1.240 221 L CA 0.282 55.144 54.840 0.036 0.000 1.038 221 L CB -0.763 41.331 42.059 0.059 0.000 1.406 221 L HN 0.446 nan 8.230 nan 0.000 0.409 222 R N -0.585 119.923 120.500 0.013 0.000 2.098 222 R HA 0.045 4.385 4.340 -0.000 0.000 0.203 222 R C 2.262 178.557 176.300 -0.009 0.000 1.166 222 R CA 1.213 57.316 56.100 0.004 0.000 1.090 222 R CB -0.226 30.075 30.300 0.002 0.000 0.992 222 R HN 0.399 nan 8.270 nan 0.000 0.477 223 S N 0.447 116.139 115.700 -0.013 0.000 2.607 223 S HA 0.099 4.569 4.470 -0.000 0.000 0.224 223 S C 1.483 176.059 174.600 -0.039 0.000 0.969 223 S CA 0.617 58.802 58.200 -0.026 0.000 0.927 223 S CB 0.302 63.490 63.200 -0.021 0.000 0.772 223 S HN 0.270 nan 8.310 nan 0.000 0.533 224 A N 0.562 123.362 122.820 -0.033 0.000 2.379 224 A HA 0.670 4.990 4.320 -0.000 0.000 0.236 224 A C 0.249 177.787 177.584 -0.078 0.000 1.272 224 A CA -0.392 51.617 52.037 -0.046 0.000 0.886 224 A CB -0.200 18.789 19.000 -0.019 0.000 0.962 224 A HN 0.628 nan 8.150 nan 0.000 0.504 225 L N 0.061 121.233 121.223 -0.086 0.000 2.371 225 L HA 0.624 4.964 4.340 -0.000 0.000 0.262 225 L C -2.665 174.099 176.870 -0.177 0.000 1.006 225 L CA -2.094 52.656 54.840 -0.149 0.000 0.818 225 L CB 2.610 44.642 42.059 -0.044 0.000 1.354 225 L HN -0.038 nan 8.230 nan 0.000 0.415 226 P HA 0.255 nan 4.420 nan 0.000 0.280 226 P C -0.770 176.473 177.300 -0.096 0.000 1.244 226 P CA -0.352 62.596 63.100 -0.254 0.000 0.784 226 P CB 1.394 32.830 31.700 -0.441 0.000 0.913 227 A N 2.528 125.324 122.820 -0.041 0.000 2.587 227 A HA 0.341 4.661 4.320 -0.000 0.000 0.233 227 A C 1.549 179.179 177.584 0.077 0.000 1.049 227 A CA 1.085 53.131 52.037 0.014 0.000 0.754 227 A CB -1.251 17.749 19.000 -0.000 0.000 0.977 227 A HN 0.975 nan 8.150 nan 0.000 0.509 228 G N 0.778 109.632 108.800 0.090 0.000 2.336 228 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.233 228 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.233 228 G C 0.112 175.119 174.900 0.179 0.000 1.053 228 G CA 0.280 45.449 45.100 0.115 0.000 0.625 228 G HN 0.975 nan 8.290 nan 0.000 0.511 229 W N 2.709 123.980 121.300 -0.047 0.000 2.812 229 W HA 0.580 5.240 4.660 -0.000 0.000 0.376 229 W C 0.949 177.476 176.519 0.014 0.000 1.309 229 W CA -0.656 56.657 57.345 -0.053 0.000 1.479 229 W CB -0.869 28.519 29.460 -0.121 0.000 1.595 229 W HN 0.274 nan 8.180 nan 0.000 0.508 230 F N 5.664 125.591 119.950 -0.038 0.000 2.547 230 F HA -0.010 4.517 4.527 -0.000 0.000 0.386 230 F C 0.031 175.851 175.800 0.033 0.000 1.031 230 F CA 0.597 58.581 58.000 -0.027 0.000 1.255 230 F CB 0.158 39.104 39.000 -0.091 0.000 0.947 230 F HN 0.176 nan 8.300 nan 0.000 0.574 231 I N 5.660 125.998 120.570 -0.387 0.000 2.690 231 I HA 0.568 4.738 4.170 -0.000 0.000 0.286 231 I C -1.651 174.317 176.117 -0.248 0.000 1.313 231 I CA -0.359 60.869 61.300 -0.120 0.000 1.070 231 I CB 1.242 39.255 38.000 0.022 0.000 1.323 231 I HN 0.764 nan 8.210 nan 0.000 0.432 232 A N 5.227 128.000 122.820 -0.079 0.000 2.330 232 A HA 0.891 5.211 4.320 -0.000 0.000 0.313 232 A C -1.245 176.366 177.584 0.045 0.000 1.124 232 A CA -0.199 51.818 52.037 -0.035 0.000 0.774 232 A CB 0.937 19.962 19.000 0.042 0.000 1.198 232 A HN 0.785 nan 8.150 nan 0.000 0.465 233 D N 0.528 120.945 120.400 0.028 0.000 2.652 233 D HA 0.744 5.384 4.640 -0.000 0.000 0.285 233 D C -0.962 175.354 176.300 0.027 0.000 1.173 233 D CA -0.644 53.375 54.000 0.032 0.000 0.981 233 D CB 1.036 41.851 40.800 0.026 0.000 1.440 233 D HN 0.261 nan 8.370 nan 0.000 0.485 234 K N 0.294 120.707 120.400 0.020 0.000 2.729 234 K HA 0.417 4.737 4.320 -0.000 0.000 0.269 234 K C -0.700 175.916 176.600 0.027 0.000 1.065 234 K CA -0.279 56.022 56.287 0.023 0.000 1.000 234 K CB 0.969 33.482 32.500 0.021 0.000 1.283 234 K HN 0.656 nan 8.250 nan 0.000 0.491 235 S N 1.780 117.500 115.700 0.033 0.000 2.562 235 S HA 0.805 5.275 4.470 -0.000 0.000 0.256 235 S C 0.380 175.027 174.600 0.078 0.000 1.248 235 S CA 0.239 58.463 58.200 0.040 0.000 0.988 235 S CB 0.596 63.818 63.200 0.037 0.000 1.035 235 S HN 1.196 nan 8.310 nan 0.000 0.548 236 G N -0.911 107.940 108.800 0.086 0.000 1.950 236 G HA2 0.576 4.536 3.960 -0.000 0.000 0.231 236 G HA3 0.576 4.536 3.960 -0.000 0.000 0.231 236 G C -0.824 174.143 174.900 0.112 0.000 1.685 236 G CA -0.302 44.869 45.100 0.119 0.000 0.922 236 G HN 1.154 nan 8.290 nan 0.000 0.717 237 A N 1.403 124.268 122.820 0.075 0.000 2.356 237 A HA 0.994 5.314 4.320 -0.000 0.000 0.323 237 A C 0.578 178.193 177.584 0.052 0.000 1.119 237 A CA 0.204 52.276 52.037 0.060 0.000 0.790 237 A CB 1.727 20.740 19.000 0.022 0.000 1.273 237 A HN 2.272 nan 8.150 nan 0.000 0.452 241 R N 1.203 121.712 120.500 0.015 0.000 5.010 241 R HA 0.327 4.667 4.340 -0.000 0.000 0.175 241 R C 0.849 177.165 176.300 0.027 0.000 2.216 241 R CA 1.008 57.118 56.100 0.017 0.000 1.778 241 R CB -0.750 29.557 30.300 0.011 0.000 1.310 241 R HN 0.541 nan 8.270 nan 0.000 0.814 242 G N -0.745 108.074 108.800 0.032 0.000 4.165 242 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.211 242 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.211 242 G C 0.244 175.183 174.900 0.065 0.000 1.469 242 G CA -0.095 45.032 45.100 0.045 0.000 0.964 242 G HN 0.438 nan 8.290 nan 0.000 0.613 243 S N 1.208 116.957 115.700 0.081 0.000 3.116 243 S HA 0.245 4.715 4.470 -0.000 0.000 0.373 243 S C 0.451 175.125 174.600 0.123 0.000 1.193 243 S CA 1.522 59.794 58.200 0.119 0.000 0.972 243 S CB 0.613 63.879 63.200 0.110 0.000 0.671 243 S HN 1.111 nan 8.310 nan 0.000 0.488 244 R N 1.248 121.845 120.500 0.162 0.000 2.740 244 R HA 0.730 5.070 4.340 -0.000 0.000 0.273 244 R C -0.602 175.829 176.300 0.219 0.000 0.998 244 R CA -0.123 56.065 56.100 0.147 0.000 0.900 244 R CB 1.632 31.989 30.300 0.096 0.000 1.223 244 R HN 0.743 nan 8.270 nan 0.000 0.466 245 G N 2.451 111.362 108.800 0.185 0.000 2.755 245 G HA2 0.563 4.523 3.960 -0.000 0.000 0.297 245 G HA3 0.563 4.523 3.960 -0.000 0.000 0.297 245 G C -1.887 172.989 174.900 -0.041 0.000 1.441 245 G CA -0.563 44.610 45.100 0.122 0.000 0.964 245 G HN 0.650 nan 8.290 nan 0.000 0.540 246 I N 2.299 122.721 120.570 -0.246 0.000 2.610 246 I HA 0.571 4.741 4.170 -0.000 0.000 0.289 246 I C -0.886 175.098 176.117 -0.221 0.000 1.163 246 I CA -1.426 59.786 61.300 -0.146 0.000 1.044 246 I CB 1.886 39.851 38.000 -0.059 0.000 1.251 246 I HN 0.609 nan 8.210 nan 0.000 0.424 247 I N 5.108 125.603 120.570 -0.125 0.000 2.412 247 I HA 0.974 5.144 4.170 -0.000 0.000 0.296 247 I C -0.529 175.576 176.117 -0.020 0.000 0.987 247 I CA -0.265 60.980 61.300 -0.092 0.000 1.180 247 I CB 1.694 39.677 38.000 -0.029 0.000 1.340 247 I HN 0.602 nan 8.210 nan 0.000 0.455 248 A N 4.336 127.155 122.820 -0.001 0.000 2.602 248 A HA 0.954 5.274 4.320 -0.000 0.000 0.290 248 A C -1.426 176.213 177.584 0.092 0.000 1.114 248 A CA -0.510 51.558 52.037 0.052 0.000 0.683 248 A CB 1.708 20.744 19.000 0.061 0.000 1.281 248 A HN 1.326 nan 8.150 nan 0.000 0.416 249 A N 0.630 123.542 122.820 0.154 0.000 2.414 249 A HA 0.702 5.022 4.320 -0.000 0.000 0.286 249 A C -0.552 177.237 177.584 0.343 0.000 1.073 249 A CA -0.076 52.091 52.037 0.216 0.000 0.727 249 A CB 0.286 19.414 19.000 0.214 0.000 1.215 249 A HN 2.158 nan 8.150 nan 0.000 0.430 250 L N 0.487 121.920 121.223 0.349 0.000 2.170 250 L HA 1.127 5.467 4.340 -0.000 0.000 0.247 250 L C 0.040 177.069 176.870 0.266 0.000 1.078 250 L CA -0.814 54.269 54.840 0.405 0.000 0.936 250 L CB 1.808 44.097 42.059 0.383 0.000 1.528 250 L HN 1.268 nan 8.230 nan 0.000 0.455 251 G N -0.749 108.032 108.800 -0.031 0.000 2.411 251 G HA2 0.459 4.419 3.960 -0.000 0.000 0.295 251 G HA3 0.459 4.419 3.960 -0.000 0.000 0.295 251 G C -3.319 170.852 174.900 -1.216 0.000 1.542 251 G CA -0.609 44.268 45.100 -0.371 0.000 0.814 251 G HN 0.557 nan 8.290 nan 0.000 0.557 255 G N 0.744 109.384 108.800 -0.266 0.000 4.636 255 G HA2 0.146 4.106 3.960 -0.000 0.000 0.212 255 G HA3 0.146 4.106 3.960 -0.000 0.000 0.212 255 G C -0.479 174.373 174.900 -0.080 0.000 0.829 255 G CA -0.295 44.751 45.100 -0.089 0.000 0.833 255 G HN -0.014 nan 8.290 nan 0.000 0.510 256 K N 2.227 122.468 120.400 -0.266 0.000 2.463 256 K HA 0.397 4.717 4.320 -0.000 0.000 0.255 256 K C -2.767 173.516 176.600 -0.529 0.000 0.942 256 K CA -1.907 54.128 56.287 -0.420 0.000 0.814 256 K CB 2.913 35.255 32.500 -0.263 0.000 1.122 256 K HN -0.011 nan 8.250 nan 0.000 0.425 257 P HA -0.099 nan 4.420 nan 0.000 0.260 257 P C -0.050 177.103 177.300 -0.244 0.000 1.172 257 P CA 0.447 63.206 63.100 -0.568 0.000 0.760 257 P CB 0.502 31.780 31.700 -0.704 0.000 0.773 258 S N 2.164 117.816 115.700 -0.079 0.000 2.993 258 S HA 0.290 4.760 4.470 -0.000 0.000 0.257 258 S C 0.288 174.929 174.600 0.068 0.000 0.997 258 S CA -0.606 57.593 58.200 -0.003 0.000 1.191 258 S CB 0.382 63.597 63.200 0.025 0.000 1.143 258 S HN 0.583 nan 8.310 nan 0.000 0.655 259 R N 0.313 120.871 120.500 0.096 0.000 2.687 259 R HA 0.505 4.845 4.340 -0.000 0.000 0.265 259 R C -2.226 174.126 176.300 0.087 0.000 1.048 259 R CA -0.622 55.524 56.100 0.078 0.000 0.884 259 R CB 0.816 31.161 30.300 0.076 0.000 1.258 259 R HN 0.200 nan 8.270 nan 0.000 0.469 260 I N 3.027 123.609 120.570 0.020 0.000 2.530 260 I HA 0.468 4.638 4.170 -0.000 0.000 0.297 260 I C -0.471 175.618 176.117 -0.046 0.000 1.011 260 I CA -0.890 60.417 61.300 0.012 0.000 1.107 260 I CB 1.949 39.943 38.000 -0.010 0.000 1.285 260 I HN 0.313 nan 8.210 nan 0.000 0.436 261 V N 6.209 126.099 119.914 -0.038 0.000 2.443 261 V HA 0.448 4.568 4.120 -0.000 0.000 0.293 261 V C -0.254 175.748 176.094 -0.154 0.000 1.021 261 V CA -0.630 61.598 62.300 -0.120 0.000 0.848 261 V CB 2.297 34.120 31.823 -0.001 0.000 0.998 261 V HN 0.442 nan 8.190 nan 0.000 0.424 262 V N 6.603 126.359 119.914 -0.263 0.000 2.487 262 V HA 0.608 4.728 4.120 -0.000 0.000 0.298 262 V C -0.382 175.530 176.094 -0.304 0.000 1.028 262 V CA -0.430 61.707 62.300 -0.273 0.000 0.860 262 V CB 1.993 33.697 31.823 -0.198 0.000 0.991 262 V HN 0.707 nan 8.190 nan 0.000 0.427 263 I N 5.019 125.358 120.570 -0.386 0.000 2.534 263 I HA 0.545 4.715 4.170 -0.000 0.000 0.288 263 I C -1.519 174.326 176.117 -0.455 0.000 1.077 263 I CA -0.493 60.660 61.300 -0.245 0.000 1.051 263 I CB 2.172 40.161 38.000 -0.017 0.000 1.234 263 I HN 0.483 nan 8.210 nan 0.000 0.425 264 Y N 2.734 122.942 120.300 -0.153 0.000 2.553 264 Y HA 0.658 5.208 4.550 0.000 0.000 0.347 264 Y C 0.107 175.921 175.900 -0.143 0.000 1.019 264 Y CA -1.026 56.965 58.100 -0.181 0.000 1.032 264 Y CB 2.560 40.810 38.460 -0.350 0.000 1.284 264 Y HN 0.502 nan 8.280 nan 0.000 0.466 265 T N -3.308 111.418 114.554 0.288 0.000 2.971 265 T HA 0.275 4.625 4.350 -0.000 0.000 0.304 265 T C 0.469 175.397 174.700 0.380 0.000 1.038 265 T CA -0.467 61.824 62.100 0.318 0.000 1.007 265 T CB 1.252 70.237 68.868 0.196 0.000 1.055 265 T HN 0.705 nan 8.240 nan 0.000 0.451 266 T N -0.588 114.201 114.554 0.391 0.000 3.098 266 T HA 0.423 4.773 4.350 -0.000 0.000 0.266 266 T C 1.229 175.997 174.700 0.113 0.000 1.145 266 T CA 0.304 62.518 62.100 0.189 0.000 1.092 266 T CB -0.816 68.074 68.868 0.036 0.000 0.908 266 T HN 2.060 nan 8.240 nan 0.000 0.526 267 G N 0.432 109.307 108.800 0.125 0.000 3.326 267 G HA2 0.341 4.301 3.960 -0.000 0.000 0.681 267 G HA3 0.341 4.301 3.960 -0.000 0.000 0.681 267 G C -0.557 174.382 174.900 0.067 0.000 1.255 267 G CA -0.517 44.633 45.100 0.082 0.000 0.976 267 G HN 1.117 nan 8.290 nan 0.000 0.563 268 S N 0.938 116.674 115.700 0.059 0.000 2.667 268 S HA 0.752 5.222 4.470 -0.000 0.000 0.292 268 S C 0.276 174.897 174.600 0.035 0.000 1.126 268 S CA -0.718 57.510 58.200 0.047 0.000 0.881 268 S CB 2.304 65.535 63.200 0.051 0.000 1.132 268 S HN 0.717 nan 8.310 nan 0.000 0.492 269 Q N 0.192 120.009 119.800 0.028 0.000 2.188 269 Q HA 0.409 4.749 4.340 -0.000 0.000 0.212 269 Q C 0.356 176.366 176.000 0.018 0.000 0.846 269 Q CA -0.332 55.484 55.803 0.021 0.000 0.989 269 Q CB 0.734 29.482 28.738 0.017 0.000 1.114 269 Q HN 0.807 nan 8.270 nan 0.000 0.488 270 A N 1.340 124.172 122.820 0.021 0.000 2.386 270 A HA 0.254 4.574 4.320 -0.000 0.000 0.248 270 A C 0.691 178.283 177.584 0.014 0.000 1.082 270 A CA -0.325 51.722 52.037 0.017 0.000 0.789 270 A CB 0.144 19.156 19.000 0.019 0.000 1.025 270 A HN 0.365 nan 8.150 nan 0.000 0.490 271 T N 0.627 115.187 114.554 0.010 0.000 2.939 271 T HA 0.033 4.383 4.350 -0.000 0.000 0.319 271 T C 1.039 175.744 174.700 0.008 0.000 1.082 271 T CA 0.609 62.714 62.100 0.007 0.000 1.133 271 T CB 0.037 68.907 68.868 0.004 0.000 1.019 271 T HN 0.687 nan 8.240 nan 0.000 0.548 272 M N 1.346 120.949 119.600 0.005 0.000 2.192 272 M HA -0.134 4.346 4.480 -0.000 0.000 0.259 272 M C 1.499 177.802 176.300 0.004 0.000 1.071 272 M CA 1.646 56.949 55.300 0.004 0.000 1.082 272 M CB -0.981 31.617 32.600 -0.004 0.000 1.373 272 M HN 0.739 nan 8.290 nan 0.000 0.408 273 D N -1.041 119.360 120.400 0.003 0.000 2.347 273 D HA -0.104 4.536 4.640 -0.000 0.000 0.215 273 D C 1.651 177.953 176.300 0.003 0.000 0.976 273 D CA 0.704 54.705 54.000 0.002 0.000 0.884 273 D CB 0.116 40.916 40.800 -0.000 0.000 0.915 273 D HN 0.481 nan 8.370 nan 0.000 0.526 274 E N 1.388 121.591 120.200 0.006 0.000 2.057 274 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 274 E C 2.003 178.610 176.600 0.011 0.000 0.969 274 E CA 0.639 57.043 56.400 0.007 0.000 0.812 274 E CB 0.111 29.816 29.700 0.009 0.000 0.777 274 E HN -0.049 nan 8.360 nan 0.000 0.455 275 R N 0.614 121.124 120.500 0.017 0.000 2.103 275 R HA -0.130 4.210 4.340 -0.000 0.000 0.242 275 R C 2.135 178.447 176.300 0.021 0.000 1.142 275 R CA 1.710 57.825 56.100 0.025 0.000 0.960 275 R CB -0.351 29.968 30.300 0.031 0.000 0.858 275 R HN 0.219 nan 8.270 nan 0.000 0.439 276 N N 0.316 119.025 118.700 0.015 0.000 2.022 276 N HA -0.205 4.535 4.740 -0.000 0.000 0.194 276 N C 1.670 177.184 175.510 0.007 0.000 1.057 276 N CA 1.186 54.242 53.050 0.011 0.000 0.849 276 N CB -0.490 38.001 38.487 0.007 0.000 1.044 276 N HN 0.159 nan 8.380 nan 0.000 0.424 277 R N 0.953 121.455 120.500 0.002 0.000 2.208 277 R HA -0.197 4.143 4.340 -0.000 0.000 0.262 277 R C 1.526 177.822 176.300 -0.006 0.000 1.166 277 R CA 1.540 57.638 56.100 -0.003 0.000 0.987 277 R CB -0.008 30.290 30.300 -0.004 0.000 0.887 277 R HN 0.323 nan 8.270 nan 0.000 0.459 278 Q N -0.300 119.499 119.800 -0.002 0.000 2.488 278 Q HA -0.065 4.275 4.340 -0.000 0.000 0.211 278 Q C 1.731 177.725 176.000 -0.010 0.000 0.967 278 Q CA 0.610 56.408 55.803 -0.007 0.000 0.926 278 Q CB 0.240 28.979 28.738 0.001 0.000 0.992 278 Q HN 0.443 nan 8.270 nan 0.000 0.506 279 I N -0.513 120.057 120.570 -0.000 0.000 2.429 279 I HA -0.041 4.129 4.170 -0.000 0.000 0.247 279 I C 2.084 178.204 176.117 0.004 0.000 1.099 279 I CA 0.778 62.082 61.300 0.008 0.000 1.422 279 I CB -1.409 36.602 38.000 0.017 0.000 1.112 279 I HN -0.045 nan 8.210 nan 0.000 0.430 280 A N 0.578 123.396 122.820 -0.003 0.000 2.015 280 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 280 A C 2.117 179.686 177.584 -0.025 0.000 1.163 280 A CA 1.230 53.261 52.037 -0.011 0.000 0.646 280 A CB -0.531 18.459 19.000 -0.017 0.000 0.806 280 A HN 0.486 nan 8.150 nan 0.000 0.448 281 E N -0.686 119.496 120.200 -0.029 0.000 2.299 281 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 281 E C 1.538 178.105 176.600 -0.055 0.000 0.998 281 E CA 0.514 56.889 56.400 -0.042 0.000 0.851 281 E CB -0.057 29.620 29.700 -0.038 0.000 0.795 281 E HN 0.686 nan 8.360 nan 0.000 0.492 282 I N 0.204 120.742 120.570 -0.053 0.000 2.703 282 I HA -0.034 4.136 4.170 -0.000 0.000 0.259 282 I C 2.294 178.393 176.117 -0.030 0.000 1.151 282 I CA 0.610 61.857 61.300 -0.088 0.000 1.470 282 I CB 0.079 38.017 38.000 -0.104 0.000 1.112 282 I HN 0.099 nan 8.210 nan 0.000 0.437 283 G N 0.223 109.030 108.800 0.012 0.000 2.494 283 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.216 283 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.216 283 G C 1.768 176.673 174.900 0.009 0.000 1.140 283 G CA 0.650 45.782 45.100 0.054 0.000 0.801 283 G HN 0.413 nan 8.290 nan 0.000 0.536 284 A N 0.584 123.382 122.820 -0.038 0.000 2.014 284 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 284 A C 2.513 180.029 177.584 -0.114 0.000 1.163 284 A CA 2.004 53.992 52.037 -0.083 0.000 0.652 284 A CB -0.446 18.505 19.000 -0.082 0.000 0.808 284 A HN 0.372 nan 8.150 nan 0.000 0.449 285 S N -0.685 114.963 115.700 -0.086 0.000 2.371 285 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 285 S C 1.916 176.467 174.600 -0.080 0.000 1.029 285 S CA 1.337 59.472 58.200 -0.108 0.000 0.978 285 S CB -0.377 62.794 63.200 -0.050 0.000 0.833 285 S HN 0.519 nan 8.310 nan 0.000 0.466 286 L N 1.972 123.214 121.223 0.032 0.000 2.023 286 L HA 0.113 4.453 4.340 -0.000 0.000 0.205 286 L C 2.003 179.014 176.870 0.235 0.000 1.073 286 L CA 1.668 56.600 54.840 0.153 0.000 0.745 286 L CB -0.976 41.233 42.059 0.249 0.000 0.900 286 L HN 0.261 nan 8.230 nan 0.000 0.435 287 I N 0.212 120.861 120.570 0.131 0.000 2.248 287 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 287 I C 2.415 178.475 176.117 -0.095 0.000 1.107 287 I CA 1.420 62.695 61.300 -0.042 0.000 1.373 287 I CB -1.101 36.755 38.000 -0.240 0.000 1.055 287 I HN 0.486 nan 8.210 nan 0.000 0.418 288 K N 0.714 121.015 120.400 -0.165 0.000 1.987 288 K HA -0.155 4.165 4.320 -0.000 0.000 0.222 288 K C 1.214 177.675 176.600 -0.231 0.000 1.029 288 K CA 1.159 57.252 56.287 -0.323 0.000 1.011 288 K CB -0.216 31.905 32.500 -0.631 0.000 0.769 288 K HN 0.284 nan 8.250 nan 0.000 0.444 289 H N 0.320 119.332 119.070 -0.095 0.000 4.154 289 H HA -0.093 4.463 4.556 -0.000 0.000 0.224 289 H C 0.315 175.672 175.328 0.049 0.000 1.227 289 H CA 0.015 55.967 56.048 -0.160 0.000 1.274 289 H CB -1.141 28.167 29.762 -0.757 0.000 1.426 289 H HN 0.321 nan 8.280 nan 0.000 0.788 290 W N 0.000 121.348 121.300 0.080 0.000 2.388 290 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 290 W CA 0.000 57.442 57.345 0.162 0.000 1.226 290 W CB 0.000 29.629 29.460 0.282 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535