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 1jtg_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRID AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPVA MATTLRKLLT GELLTLASRQ QLIDWMEAXK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGERGSRGI IAALGPDGKP SRIVVIYTTG SQATMDERNR DATA SEQUENCE QIAEIGASLI KHW 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 0.000 175.269 175.328 -0.098 0.000 0.993 26 H CA 0.000 56.025 56.048 -0.038 0.000 1.023 26 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 27 P HA -0.165 nan 4.420 nan 0.000 0.218 27 P C 0.981 178.255 177.300 -0.044 0.000 1.146 27 P CA 1.103 64.105 63.100 -0.164 0.000 0.813 27 P CB 0.512 32.062 31.700 -0.251 0.000 0.778 28 E N -0.427 119.848 120.200 0.126 0.000 2.150 28 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 28 E C 2.045 178.562 176.600 -0.139 0.000 0.985 28 E CA 1.200 57.531 56.400 -0.115 0.000 0.814 28 E CB -1.191 28.178 29.700 -0.550 0.000 0.752 28 E HN 0.292 nan 8.360 nan 0.000 0.466 29 T N 1.519 116.009 114.554 -0.107 0.000 2.821 29 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 29 T C 1.796 176.341 174.700 -0.258 0.000 1.046 29 T CA 0.548 62.557 62.100 -0.152 0.000 1.139 29 T CB -0.117 68.694 68.868 -0.094 0.000 0.871 29 T HN 0.005 nan 8.240 nan 0.000 0.454 30 L N 0.992 122.095 121.223 -0.200 0.000 2.131 30 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 30 L C 2.528 179.231 176.870 -0.279 0.000 1.092 30 L CA 1.096 55.782 54.840 -0.256 0.000 0.759 30 L CB -0.966 41.022 42.059 -0.118 0.000 0.903 30 L HN 0.136 nan 8.230 nan 0.000 0.435 31 V N -0.671 119.134 119.914 -0.183 0.000 2.427 31 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 31 V C 2.585 178.573 176.094 -0.177 0.000 1.051 31 V CA 1.569 63.778 62.300 -0.152 0.000 1.048 31 V CB -0.472 31.293 31.823 -0.097 0.000 0.666 31 V HN 0.377 nan 8.190 nan 0.000 0.456 32 K N 0.394 120.681 120.400 -0.188 0.000 2.097 32 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 32 K C 1.841 178.299 176.600 -0.237 0.000 1.050 32 K CA 1.420 57.601 56.287 -0.177 0.000 0.938 32 K CB -0.666 31.742 32.500 -0.153 0.000 0.718 32 K HN 0.275 nan 8.250 nan 0.000 0.442 33 V N 1.270 120.967 119.914 -0.361 0.000 2.343 33 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 33 V C 2.094 177.942 176.094 -0.411 0.000 1.051 33 V CA 1.937 63.972 62.300 -0.441 0.000 1.036 33 V CB -0.365 31.056 31.823 -0.670 0.000 0.654 33 V HN 0.344 nan 8.190 nan 0.000 0.451 34 K N -0.261 119.875 120.400 -0.440 0.000 2.097 34 K HA -0.209 4.111 4.320 -0.000 0.000 0.205 34 K C 1.981 178.501 176.600 -0.134 0.000 1.050 34 K CA 1.630 57.747 56.287 -0.283 0.000 0.938 34 K CB -0.323 32.051 32.500 -0.209 0.000 0.718 34 K HN 0.422 nan 8.250 nan 0.000 0.442 35 D N 0.961 121.284 120.400 -0.128 0.000 2.117 35 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 35 D C 1.768 178.032 176.300 -0.060 0.000 0.987 35 D CA 1.464 55.418 54.000 -0.076 0.000 0.829 35 D CB -0.023 40.731 40.800 -0.076 0.000 0.961 35 D HN 0.158 nan 8.370 nan 0.000 0.460 36 A N 0.647 123.417 122.820 -0.082 0.000 1.908 36 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 36 A C 2.155 179.731 177.584 -0.013 0.000 1.181 36 A CA 1.754 53.761 52.037 -0.050 0.000 0.627 36 A CB -0.694 18.265 19.000 -0.068 0.000 0.818 36 A HN 0.352 nan 8.150 nan 0.000 0.445 37 E N -0.321 119.873 120.200 -0.009 0.000 2.110 37 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 37 E C 1.407 178.031 176.600 0.040 0.000 0.988 37 E CA 1.231 57.660 56.400 0.049 0.000 0.804 37 E CB -0.204 29.554 29.700 0.096 0.000 0.745 37 E HN 0.586 nan 8.360 nan 0.000 0.458 38 D N 0.507 120.917 120.400 0.017 0.000 2.091 38 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 38 D C 2.119 178.428 176.300 0.015 0.000 0.980 38 D CA 0.821 54.831 54.000 0.017 0.000 0.831 38 D CB -0.272 40.531 40.800 0.005 0.000 0.987 38 D HN 0.106 nan 8.370 nan 0.000 0.460 39 Q N 0.090 119.894 119.800 0.005 0.000 2.030 39 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 39 Q C 2.268 178.278 176.000 0.016 0.000 0.986 39 Q CA 0.880 56.686 55.803 0.006 0.000 0.843 39 Q CB -0.537 28.199 28.738 -0.003 0.000 0.904 39 Q HN 0.262 nan 8.270 nan 0.000 0.420 40 L N -0.474 120.762 121.223 0.023 0.000 2.291 40 L HA 0.069 4.409 4.340 -0.000 0.000 0.214 40 L C 1.232 178.128 176.870 0.043 0.000 1.120 40 L CA 1.436 56.297 54.840 0.035 0.000 0.799 40 L CB -1.028 41.058 42.059 0.045 0.000 0.925 40 L HN 0.499 nan 8.230 nan 0.000 0.446 41 G N -0.470 108.356 108.800 0.043 0.000 2.295 41 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.287 41 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.287 41 G C 0.277 175.213 174.900 0.060 0.000 1.055 41 G CA 0.542 45.670 45.100 0.046 0.000 0.922 41 G HN 0.769 nan 8.290 nan 0.000 0.503 42 A N -0.999 121.869 122.820 0.081 0.000 2.602 42 A HA 0.890 5.210 4.320 -0.000 0.000 0.290 42 A C 0.028 177.703 177.584 0.153 0.000 1.114 42 A CA -0.743 51.358 52.037 0.106 0.000 0.683 42 A CB 0.992 20.059 19.000 0.111 0.000 1.281 42 A HN 0.552 nan 8.150 nan 0.000 0.416 43 R N -0.215 120.405 120.500 0.200 0.000 2.441 43 R HA 0.547 4.887 4.340 -0.000 0.000 0.284 43 R C -1.065 175.482 176.300 0.412 0.000 1.070 43 R CA -0.310 55.970 56.100 0.299 0.000 1.047 43 R CB 1.161 31.626 30.300 0.275 0.000 1.016 43 R HN 0.368 nan 8.270 nan 0.000 0.477 44 V N 1.538 121.693 119.914 0.402 0.000 2.540 44 V HA 0.495 4.615 4.120 -0.000 0.000 0.302 44 V C 0.246 176.539 176.094 0.333 0.000 1.035 44 V CA -0.770 61.692 62.300 0.271 0.000 0.873 44 V CB 2.036 33.949 31.823 0.150 0.000 0.992 44 V HN 0.956 nan 8.190 nan 0.000 0.428 45 G N 2.933 111.684 108.800 -0.081 0.000 2.372 45 G HA2 0.613 4.573 3.960 -0.000 0.000 0.323 45 G HA3 0.613 4.573 3.960 -0.000 0.000 0.323 45 G C -1.791 173.169 174.900 0.100 0.000 1.152 45 G CA -0.393 44.704 45.100 -0.005 0.000 0.906 45 G HN 0.622 nan 8.290 nan 0.000 0.460 46 Y N 2.454 122.812 120.300 0.096 0.000 2.470 46 Y HA 0.683 5.233 4.550 0.000 0.000 0.341 46 Y C -1.304 174.642 175.900 0.076 0.000 1.021 46 Y CA -1.373 56.760 58.100 0.056 0.000 1.025 46 Y CB 1.711 40.216 38.460 0.075 0.000 1.266 46 Y HN 0.396 nan 8.280 nan 0.000 0.448 47 I N 5.223 125.414 120.570 -0.631 0.000 2.656 47 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 47 I C -1.309 174.438 176.117 -0.618 0.000 1.144 47 I CA -0.727 60.309 61.300 -0.440 0.000 1.038 47 I CB 2.443 40.338 38.000 -0.175 0.000 1.244 47 I HN 0.724 nan 8.210 nan 0.000 0.420 48 E N 5.146 125.115 120.200 -0.385 0.000 2.191 48 E HA 0.519 4.869 4.350 -0.000 0.000 0.263 48 E C -1.407 175.114 176.600 -0.132 0.000 0.881 48 E CA -0.738 55.517 56.400 -0.241 0.000 0.757 48 E CB 3.168 32.793 29.700 -0.125 0.000 1.147 48 E HN 0.237 nan 8.360 nan 0.000 0.414 49 L N 2.773 123.935 121.223 -0.101 0.000 2.365 49 L HA 0.338 4.678 4.340 -0.000 0.000 0.273 49 L C -0.898 175.938 176.870 -0.057 0.000 1.000 49 L CA -0.537 54.263 54.840 -0.066 0.000 0.819 49 L CB 1.852 43.882 42.059 -0.048 0.000 1.284 49 L HN 0.412 nan 8.230 nan 0.000 0.418 50 D N 2.605 122.971 120.400 -0.056 0.000 2.383 50 D HA 0.085 4.725 4.640 -0.000 0.000 0.252 50 D C 0.993 177.278 176.300 -0.025 0.000 1.166 50 D CA -0.136 53.834 54.000 -0.051 0.000 0.879 50 D CB 0.982 41.750 40.800 -0.054 0.000 1.164 50 D HN 0.557 nan 8.370 nan 0.000 0.462 51 L N 4.797 126.015 121.223 -0.008 0.000 2.046 51 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 51 L C 1.529 178.392 176.870 -0.012 0.000 1.077 51 L CA 1.649 56.489 54.840 -0.001 0.000 0.747 51 L CB -0.709 41.358 42.059 0.015 0.000 0.896 51 L HN 0.531 nan 8.230 nan 0.000 0.432 52 N N -0.763 117.928 118.700 -0.016 0.000 2.080 52 N HA -0.129 4.611 4.740 -0.000 0.000 0.189 52 N C 1.902 177.400 175.510 -0.020 0.000 1.036 52 N CA 1.791 54.829 53.050 -0.019 0.000 0.846 52 N CB -0.476 37.999 38.487 -0.020 0.000 1.015 52 N HN 0.527 nan 8.380 nan 0.000 0.423 53 S N -0.933 114.754 115.700 -0.021 0.000 2.458 53 S HA 0.204 4.674 4.470 -0.000 0.000 0.223 53 S C 1.507 176.095 174.600 -0.021 0.000 1.019 53 S CA 0.751 58.938 58.200 -0.021 0.000 0.937 53 S CB 0.128 63.315 63.200 -0.022 0.000 0.788 53 S HN 0.467 nan 8.310 nan 0.000 0.511 54 G N 1.159 109.946 108.800 -0.022 0.000 2.143 54 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 54 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 54 G C -0.117 174.769 174.900 -0.023 0.000 0.991 54 G CA 0.269 45.356 45.100 -0.022 0.000 0.689 54 G HN 0.595 nan 8.290 nan 0.000 0.522 55 K N -0.194 120.190 120.400 -0.026 0.000 2.144 55 K HA 0.567 4.887 4.320 -0.000 0.000 0.270 55 K C 0.823 177.404 176.600 -0.030 0.000 1.005 55 K CA -0.722 55.550 56.287 -0.025 0.000 0.932 55 K CB 1.153 33.638 32.500 -0.025 0.000 1.021 55 K HN 0.239 nan 8.250 nan 0.000 0.462 56 I N 4.617 125.173 120.570 -0.024 0.000 2.452 56 I HA -0.073 4.096 4.170 -0.000 0.000 0.287 56 I C 1.172 177.275 176.117 -0.024 0.000 1.079 56 I CA 0.102 61.387 61.300 -0.025 0.000 1.387 56 I CB 0.423 38.416 38.000 -0.010 0.000 1.404 56 I HN 0.539 nan 8.210 nan 0.000 0.522 57 L N 5.012 126.214 121.223 -0.036 0.000 2.202 57 L HA 0.197 4.537 4.340 -0.000 0.000 0.205 57 L C 0.554 177.428 176.870 0.007 0.000 1.083 57 L CA 0.821 55.642 54.840 -0.032 0.000 0.790 57 L CB -0.097 41.919 42.059 -0.071 0.000 0.942 57 L HN 0.600 nan 8.230 nan 0.000 0.452 58 E N -0.267 119.953 120.200 0.033 0.000 2.392 58 E HA 0.455 4.805 4.350 -0.000 0.000 0.279 58 E C -1.318 175.360 176.600 0.131 0.000 0.964 58 E CA -0.173 56.297 56.400 0.117 0.000 0.777 58 E CB 2.572 32.411 29.700 0.231 0.000 1.249 58 E HN 0.022 nan 8.360 nan 0.000 0.449 59 S N 0.570 116.391 115.700 0.202 0.000 2.550 59 S HA 0.800 5.270 4.470 -0.000 0.000 0.270 59 S C -1.330 173.480 174.600 0.351 0.000 1.145 59 S CA -0.852 57.479 58.200 0.218 0.000 0.852 59 S CB 1.541 64.804 63.200 0.104 0.000 1.119 59 S HN 0.393 nan 8.310 nan 0.000 0.465 60 F N 2.074 122.134 119.950 0.183 0.000 2.630 60 F HA 0.565 5.092 4.527 0.000 0.000 0.325 60 F C 0.188 176.089 175.800 0.169 0.000 1.184 60 F CA -0.444 57.651 58.000 0.158 0.000 1.011 60 F CB 1.620 40.715 39.000 0.159 0.000 1.268 60 F HN 0.910 nan 8.300 nan 0.000 0.480 61 R N 4.008 124.367 120.500 -0.235 0.000 3.251 61 R HA -0.153 4.187 4.340 -0.000 0.000 0.249 61 R C -2.164 174.217 176.300 0.135 0.000 0.949 61 R CA 0.652 56.724 56.100 -0.046 0.000 0.645 61 R CB -1.244 29.115 30.300 0.099 0.000 1.065 61 R HN 0.484 nan 8.270 nan 0.000 0.452 62 P HA -0.152 nan 4.420 nan 0.000 0.223 62 P C 0.200 177.565 177.300 0.109 0.000 1.151 62 P CA 1.257 64.421 63.100 0.108 0.000 0.787 62 P CB 0.289 32.028 31.700 0.065 0.000 0.788 63 E N -0.544 119.704 120.200 0.079 0.000 2.651 63 E HA 0.153 4.503 4.350 -0.000 0.000 0.208 63 E C 0.042 176.667 176.600 0.043 0.000 0.997 63 E CA -0.193 56.242 56.400 0.058 0.000 1.020 63 E CB 0.398 30.112 29.700 0.023 0.000 1.052 63 E HN 0.408 nan 8.360 nan 0.000 0.465 64 E N 1.145 121.393 120.200 0.081 0.000 2.248 64 E HA 0.326 4.676 4.350 -0.000 0.000 0.272 64 E C -0.184 176.369 176.600 -0.078 0.000 1.008 64 E CA -0.543 55.831 56.400 -0.044 0.000 0.856 64 E CB 1.448 31.089 29.700 -0.099 0.000 1.120 64 E HN -0.021 nan 8.360 nan 0.000 0.397 65 R N 1.608 121.964 120.500 -0.240 0.000 2.410 65 R HA 0.437 4.777 4.340 -0.000 0.000 0.288 65 R C -0.824 175.181 176.300 -0.491 0.000 1.051 65 R CA -0.116 55.861 56.100 -0.205 0.000 1.021 65 R CB 0.600 30.813 30.300 -0.146 0.000 1.032 65 R HN 0.324 nan 8.270 nan 0.000 0.481 66 F N 1.629 121.477 119.950 -0.171 0.000 2.599 66 F HA 0.366 4.893 4.527 -0.000 0.000 0.311 66 F C -2.116 173.494 175.800 -0.317 0.000 1.076 66 F CA -2.792 55.070 58.000 -0.230 0.000 0.937 66 F CB 1.924 40.727 39.000 -0.328 0.000 1.282 66 F HN 0.297 nan 8.300 nan 0.000 0.460 67 P HA 0.220 nan 4.420 nan 0.000 0.271 67 P C 0.419 177.647 177.300 -0.120 0.000 1.220 67 P CA 0.084 63.153 63.100 -0.053 0.000 0.768 67 P CB 0.619 32.331 31.700 0.019 0.000 0.848 68 M N 2.038 121.591 119.600 -0.078 0.000 2.254 68 M HA -0.077 4.403 4.480 -0.000 0.000 0.265 68 M C 0.906 177.332 176.300 0.209 0.000 1.066 68 M CA 1.343 56.669 55.300 0.043 0.000 1.123 68 M CB -0.492 32.182 32.600 0.123 0.000 1.388 68 M HN 0.437 nan 8.290 nan 0.000 0.425 69 M N -1.560 118.136 119.600 0.159 0.000 7.319 69 M HA -0.345 4.135 4.480 -0.000 0.000 0.104 69 M C 1.034 177.515 176.300 0.302 0.000 0.480 69 M CA 1.127 56.539 55.300 0.187 0.000 1.311 69 M CB -1.354 31.339 32.600 0.155 0.000 0.421 69 M HN 0.014 nan 8.290 nan 0.000 0.175 70 S N -0.108 115.712 115.700 0.199 0.000 2.547 70 S HA -0.085 4.385 4.470 -0.000 0.000 0.235 70 S C 1.590 176.220 174.600 0.051 0.000 0.980 70 S CA 1.455 59.729 58.200 0.122 0.000 0.941 70 S CB -0.781 62.420 63.200 0.003 0.000 0.763 70 S HN 0.789 nan 8.310 nan 0.000 0.532 71 T N 0.313 114.959 114.554 0.154 0.000 3.007 71 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 71 T C 1.531 176.301 174.700 0.116 0.000 1.107 71 T CA 0.870 63.043 62.100 0.121 0.000 1.118 71 T CB -0.827 68.168 68.868 0.213 0.000 0.889 71 T HN 0.594 nan 8.240 nan 0.000 0.506 72 F N 1.768 121.756 119.950 0.062 0.000 2.451 72 F HA 0.282 4.809 4.527 -0.000 0.000 0.299 72 F C 1.865 177.672 175.800 0.013 0.000 1.101 72 F CA 0.149 58.173 58.000 0.039 0.000 1.436 72 F CB -0.482 38.525 39.000 0.012 0.000 1.074 72 F HN 0.034 nan 8.300 nan 0.000 0.553 73 K N 0.830 120.681 120.400 -0.914 0.000 2.209 73 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 73 K C 1.993 178.383 176.600 -0.350 0.000 1.048 73 K CA 1.233 57.014 56.287 -0.843 0.000 0.940 73 K CB -0.297 31.807 32.500 -0.660 0.000 0.729 73 K HN 0.300 nan 8.250 nan 0.000 0.451 74 V N 1.587 121.400 119.914 -0.168 0.000 2.358 74 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 74 V C 2.059 178.161 176.094 0.015 0.000 1.047 74 V CA 1.480 63.760 62.300 -0.033 0.000 1.035 74 V CB -0.374 31.464 31.823 0.024 0.000 0.658 74 V HN 0.277 nan 8.190 nan 0.000 0.452 75 L N -0.721 120.527 121.223 0.042 0.000 2.093 75 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 75 L C 2.481 179.382 176.870 0.052 0.000 1.085 75 L CA 1.060 55.971 54.840 0.118 0.000 0.755 75 L CB -0.720 41.453 42.059 0.191 0.000 0.904 75 L HN 0.342 nan 8.230 nan 0.000 0.435 76 L N 0.114 121.329 121.223 -0.013 0.000 1.989 76 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 76 L C 2.497 179.298 176.870 -0.115 0.000 1.071 76 L CA 1.954 56.754 54.840 -0.068 0.000 0.749 76 L CB -0.762 41.209 42.059 -0.147 0.000 0.890 76 L HN 0.242 nan 8.230 nan 0.000 0.431 77 c N 0.181 118.719 118.600 -0.102 0.000 2.432 77 c HA 0.028 4.598 4.570 -0.000 0.000 0.280 77 c C 2.739 176.856 174.090 0.046 0.000 1.353 77 c CA 0.406 56.712 56.329 -0.038 0.000 1.766 77 c CB -1.960 40.523 42.510 -0.046 0.000 1.924 77 c HN 0.791 nan 8.230 nan 0.000 0.509 78 G N 0.495 109.318 108.800 0.038 0.000 2.402 78 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.216 78 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.216 78 G C 1.859 176.708 174.900 -0.086 0.000 1.162 78 G CA 0.950 46.094 45.100 0.073 0.000 0.777 78 G HN 0.585 nan 8.290 nan 0.000 0.539 79 A N 0.097 122.684 122.820 -0.388 0.000 1.930 79 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 79 A C 2.579 179.915 177.584 -0.413 0.000 1.175 79 A CA 1.622 53.091 52.037 -0.947 0.000 0.627 79 A CB -0.525 17.829 19.000 -1.076 0.000 0.815 79 A HN 0.230 nan 8.150 nan 0.000 0.443 80 V N 0.142 119.932 119.914 -0.207 0.000 2.343 80 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 80 V C 2.544 178.625 176.094 -0.023 0.000 1.051 80 V CA 1.973 64.219 62.300 -0.090 0.000 1.036 80 V CB -0.707 31.088 31.823 -0.046 0.000 0.654 80 V HN 0.579 nan 8.190 nan 0.000 0.451 81 L N 0.696 121.933 121.223 0.024 0.000 2.131 81 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 81 L C 2.727 179.620 176.870 0.038 0.000 1.092 81 L CA 1.720 56.595 54.840 0.059 0.000 0.759 81 L CB -0.697 41.414 42.059 0.088 0.000 0.903 81 L HN 0.568 nan 8.230 nan 0.000 0.435 82 S N -0.062 115.652 115.700 0.024 0.000 2.382 82 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 82 S C 2.092 176.720 174.600 0.048 0.000 1.027 82 S CA 0.678 58.923 58.200 0.074 0.000 0.991 82 S CB -0.305 63.005 63.200 0.185 0.000 0.823 82 S HN 0.380 nan 8.310 nan 0.000 0.469 83 R N 0.626 121.130 120.500 0.006 0.000 2.092 83 R HA 0.173 4.513 4.340 -0.000 0.000 0.231 83 R C 2.333 178.646 176.300 0.023 0.000 1.119 83 R CA 1.369 57.477 56.100 0.014 0.000 0.970 83 R CB -0.612 29.683 30.300 -0.008 0.000 0.864 83 R HN 0.482 nan 8.270 nan 0.000 0.440 84 I N 1.195 121.780 120.570 0.024 0.000 2.226 84 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 84 I C 1.615 177.748 176.117 0.027 0.000 1.100 84 I CA 1.281 62.599 61.300 0.029 0.000 1.374 84 I CB -0.306 37.717 38.000 0.038 0.000 1.057 84 I HN 0.047 nan 8.210 nan 0.000 0.413 85 D N 1.125 121.544 120.400 0.031 0.000 2.149 85 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 85 D C 2.112 178.430 176.300 0.030 0.000 0.990 85 D CA 1.503 55.520 54.000 0.029 0.000 0.839 85 D CB -0.126 40.696 40.800 0.037 0.000 0.948 85 D HN 0.343 nan 8.370 nan 0.000 0.460 86 A N -0.339 122.503 122.820 0.036 0.000 2.209 86 A HA 0.325 4.645 4.320 -0.000 0.000 0.212 86 A C 1.767 179.368 177.584 0.028 0.000 1.158 86 A CA 1.219 53.276 52.037 0.035 0.000 0.742 86 A CB -0.368 18.657 19.000 0.043 0.000 0.790 86 A HN 0.274 nan 8.150 nan 0.000 0.472 87 G N -1.009 107.807 108.800 0.025 0.000 2.147 87 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 87 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 87 G C 0.445 175.359 174.900 0.023 0.000 1.005 87 G CA 0.586 45.700 45.100 0.023 0.000 0.713 87 G HN 0.657 nan 8.290 nan 0.000 0.515 88 Q N -0.927 118.887 119.800 0.025 0.000 2.282 88 Q HA 0.409 4.749 4.340 -0.000 0.000 0.206 88 Q C 0.593 176.607 176.000 0.023 0.000 0.878 88 Q CA 0.729 56.547 55.803 0.024 0.000 0.944 88 Q CB 0.942 29.695 28.738 0.026 0.000 1.100 88 Q HN 0.535 nan 8.270 nan 0.000 0.509 89 E N 0.525 120.738 120.200 0.023 0.000 2.412 89 E HA 0.285 4.635 4.350 -0.000 0.000 0.279 89 E C -1.794 174.822 176.600 0.026 0.000 0.984 89 E CA -0.487 55.927 56.400 0.023 0.000 0.788 89 E CB 1.466 31.178 29.700 0.019 0.000 1.277 89 E HN -0.118 nan 8.360 nan 0.000 0.455 90 Q N 2.022 121.839 119.800 0.028 0.000 2.375 90 Q HA 0.462 4.802 4.340 -0.000 0.000 0.271 90 Q C 0.309 176.333 176.000 0.039 0.000 1.074 90 Q CA -0.460 55.361 55.803 0.031 0.000 0.808 90 Q CB 1.938 30.692 28.738 0.027 0.000 1.327 90 Q HN 0.639 nan 8.270 nan 0.000 0.441 91 L N 0.420 121.673 121.223 0.050 0.000 2.131 91 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 91 L C 1.569 178.472 176.870 0.054 0.000 1.092 91 L CA 1.622 56.506 54.840 0.073 0.000 0.759 91 L CB -0.102 42.007 42.059 0.083 0.000 0.903 91 L HN 0.937 nan 8.230 nan 0.000 0.435 92 G N -1.151 107.672 108.800 0.037 0.000 2.985 92 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.209 92 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.209 92 G C 0.748 175.657 174.900 0.015 0.000 1.165 92 G CA -0.425 44.690 45.100 0.026 0.000 0.776 92 G HN 0.042 nan 8.290 nan 0.000 0.541 93 R N 1.084 121.594 120.500 0.016 0.000 2.421 93 R HA 0.126 4.466 4.340 -0.000 0.000 0.305 93 R C 0.061 176.354 176.300 -0.011 0.000 1.039 93 R CA -0.318 55.788 56.100 0.011 0.000 1.003 93 R CB 0.376 30.687 30.300 0.017 0.000 0.959 93 R HN 0.191 nan 8.270 nan 0.000 0.427 94 R N 4.784 125.267 120.500 -0.029 0.000 2.265 94 R HA 0.234 4.574 4.340 -0.000 0.000 0.314 94 R C -0.397 175.810 176.300 -0.154 0.000 1.053 94 R CA -0.257 55.779 56.100 -0.108 0.000 0.931 94 R CB 0.550 30.761 30.300 -0.149 0.000 1.024 94 R HN 0.530 nan 8.270 nan 0.000 0.457 95 I N 4.929 125.410 120.570 -0.148 0.000 2.354 95 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 95 I C -0.032 176.025 176.117 -0.100 0.000 0.989 95 I CA -0.780 60.485 61.300 -0.058 0.000 1.188 95 I CB 1.312 39.334 38.000 0.036 0.000 1.342 95 I HN 0.546 nan 8.210 nan 0.000 0.457 96 H N 6.417 125.565 119.070 0.130 0.000 2.463 96 H HA 0.463 5.019 4.556 -0.000 0.000 0.332 96 H C -1.019 174.399 175.328 0.150 0.000 1.127 96 H CA -0.150 55.932 56.048 0.057 0.000 1.238 96 H CB 1.742 31.501 29.762 -0.004 0.000 1.478 96 H HN 0.517 nan 8.280 nan 0.000 0.499 97 Y N -0.733 119.639 120.300 0.120 0.000 2.829 97 Y HA 0.591 5.141 4.550 -0.000 0.000 0.322 97 Y C -0.400 175.539 175.900 0.064 0.000 1.357 97 Y CA -1.127 57.016 58.100 0.071 0.000 1.081 97 Y CB 0.866 39.351 38.460 0.043 0.000 1.339 97 Y HN 0.592 nan 8.280 nan 0.000 0.469 98 S N -0.998 114.821 115.700 0.198 0.000 2.840 98 S HA 0.311 4.781 4.470 -0.000 0.000 0.307 98 S C 0.110 174.791 174.600 0.136 0.000 1.180 98 S CA -0.704 57.543 58.200 0.079 0.000 0.846 98 S CB 1.630 64.853 63.200 0.040 0.000 1.233 98 S HN 0.657 nan 8.310 nan 0.000 0.548 99 Q N 0.868 120.710 119.800 0.070 0.000 2.135 99 Q HA -0.060 4.280 4.340 -0.000 0.000 0.204 99 Q C 1.787 177.821 176.000 0.057 0.000 0.981 99 Q CA 2.040 57.881 55.803 0.063 0.000 0.856 99 Q CB -0.608 28.148 28.738 0.030 0.000 0.902 99 Q HN 0.740 nan 8.270 nan 0.000 0.425 100 N N 0.176 118.903 118.700 0.044 0.000 2.364 100 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 100 N C 0.518 176.039 175.510 0.019 0.000 1.022 100 N CA 1.229 54.291 53.050 0.021 0.000 0.883 100 N CB 0.057 38.549 38.487 0.007 0.000 0.965 100 N HN 0.226 nan 8.380 nan 0.000 0.438 101 D N -0.462 119.974 120.400 0.060 0.000 2.333 101 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 101 D C 0.121 176.441 176.300 0.033 0.000 0.984 101 D CA 0.100 54.126 54.000 0.043 0.000 0.873 101 D CB 0.348 41.203 40.800 0.091 0.000 0.935 101 D HN 0.313 nan 8.370 nan 0.000 0.521 102 L N 1.818 123.078 121.223 0.062 0.000 2.410 102 L HA 0.133 4.473 4.340 -0.000 0.000 0.273 102 L C 0.464 177.351 176.870 0.028 0.000 1.152 102 L CA -0.272 54.598 54.840 0.050 0.000 0.855 102 L CB 0.952 43.052 42.059 0.069 0.000 1.129 102 L HN -0.166 nan 8.230 nan 0.000 0.463 103 V N -0.154 119.779 119.914 0.031 0.000 3.141 103 V HA 0.459 4.579 4.120 -0.000 0.000 0.312 103 V C -0.175 175.939 176.094 0.033 0.000 1.157 103 V CA -1.135 61.186 62.300 0.035 0.000 1.041 103 V CB 1.737 33.596 31.823 0.060 0.000 1.071 103 V HN 0.798 nan 8.190 nan 0.000 0.441 104 E N 0.730 120.940 120.200 0.016 0.000 2.568 104 E HA 0.010 4.360 4.350 -0.000 0.000 0.262 104 E C -1.050 175.582 176.600 0.054 0.000 0.961 104 E CA 0.558 56.926 56.400 -0.053 0.000 0.945 104 E CB -0.119 29.541 29.700 -0.067 0.000 0.924 104 E HN 0.832 nan 8.360 nan 0.000 0.467 105 Y N 1.317 121.633 120.300 0.026 0.000 3.059 105 Y HA -0.214 4.336 4.550 -0.000 0.000 0.171 105 Y C -0.344 175.567 175.900 0.017 0.000 1.717 105 Y CA 0.516 58.630 58.100 0.023 0.000 1.069 105 Y CB -1.519 36.957 38.460 0.026 0.000 1.470 105 Y HN 0.331 nan 8.280 nan 0.000 0.414 106 S N 0.695 116.466 115.700 0.118 0.000 2.327 106 S HA 0.158 4.628 4.470 -0.000 0.000 0.203 106 S C -1.163 173.482 174.600 0.075 0.000 1.326 106 S CA -0.542 57.707 58.200 0.082 0.000 1.248 106 S CB 0.734 63.968 63.200 0.056 0.000 1.199 106 S HN 0.370 nan 8.310 nan 0.000 0.422 107 P HA -0.093 nan 4.420 nan 0.000 0.215 107 P C 1.326 178.671 177.300 0.075 0.000 1.153 107 P CA 1.066 64.207 63.100 0.070 0.000 0.853 107 P CB 0.118 31.862 31.700 0.072 0.000 0.788 108 V N 0.601 120.568 119.914 0.089 0.000 2.379 108 V HA -0.133 3.987 4.120 -0.000 0.000 0.243 108 V C 2.927 179.162 176.094 0.234 0.000 1.035 108 V CA 2.496 64.888 62.300 0.152 0.000 1.035 108 V CB -2.069 29.823 31.823 0.115 0.000 0.673 108 V HN 0.243 nan 8.190 nan 0.000 0.457 109 T N -1.618 113.025 114.554 0.148 0.000 2.833 109 T HA -0.231 4.119 4.350 -0.000 0.000 0.269 109 T C 1.777 176.650 174.700 0.289 0.000 1.054 109 T CA 1.557 63.772 62.100 0.192 0.000 1.135 109 T CB -0.308 68.521 68.868 -0.065 0.000 0.869 109 T HN 0.462 nan 8.240 nan 0.000 0.466 110 E N 1.527 121.829 120.200 0.170 0.000 2.106 110 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 110 E C 2.259 178.913 176.600 0.091 0.000 0.984 110 E CA 0.914 57.396 56.400 0.137 0.000 0.806 110 E CB -0.262 29.483 29.700 0.076 0.000 0.750 110 E HN 0.451 nan 8.360 nan 0.000 0.458 111 K N 0.276 120.704 120.400 0.047 0.000 2.148 111 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 111 K C 1.014 177.503 176.600 -0.186 0.000 1.050 111 K CA 1.224 57.454 56.287 -0.095 0.000 0.942 111 K CB -0.226 32.169 32.500 -0.174 0.000 0.724 111 K HN 0.264 nan 8.250 nan 0.000 0.446 112 H N -0.143 118.984 119.070 0.094 0.000 2.517 112 H HA 0.063 4.619 4.556 0.000 0.000 0.282 112 H C 1.191 176.518 175.328 -0.002 0.000 1.023 112 H CA -0.163 55.930 56.048 0.075 0.000 1.169 112 H CB 0.482 30.316 29.762 0.121 0.000 1.454 112 H HN 0.037 nan 8.280 nan 0.000 0.556 113 L N 1.075 122.335 121.223 0.062 0.000 2.051 113 L HA -0.248 4.092 4.340 -0.000 0.000 0.214 113 L C 2.317 179.050 176.870 -0.229 0.000 1.076 113 L CA 2.328 57.071 54.840 -0.161 0.000 0.758 113 L CB -0.722 41.325 42.059 -0.020 0.000 0.890 113 L HN 0.434 nan 8.230 nan 0.000 0.433 114 T N -5.362 109.137 114.554 -0.093 0.000 3.055 114 T HA -0.038 4.311 4.350 -0.000 0.000 0.265 114 T C 1.352 176.035 174.700 -0.028 0.000 1.111 114 T CA 0.963 63.024 62.100 -0.066 0.000 1.118 114 T CB -0.326 68.520 68.868 -0.035 0.000 0.909 114 T HN 0.373 nan 8.240 nan 0.000 0.501 115 D N 1.007 121.405 120.400 -0.003 0.000 2.392 115 D HA 0.320 4.960 4.640 -0.000 0.000 0.206 115 D C 1.339 177.654 176.300 0.024 0.000 1.046 115 D CA 0.843 54.875 54.000 0.054 0.000 0.865 115 D CB 0.459 41.320 40.800 0.102 0.000 0.969 115 D HN 0.650 nan 8.370 nan 0.000 0.509 116 G N 1.052 109.802 108.800 -0.084 0.000 2.795 116 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.664 116 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.664 116 G C -0.591 174.307 174.900 -0.003 0.000 1.381 116 G CA -0.423 44.584 45.100 -0.156 0.000 0.853 116 G HN 0.088 nan 8.290 nan 0.000 0.545 117 M N 0.470 120.091 119.600 0.034 0.000 2.484 117 M HA 0.493 4.973 4.480 -0.000 0.000 0.289 117 M C 0.608 176.869 176.300 -0.064 0.000 1.206 117 M CA -0.413 54.864 55.300 -0.037 0.000 0.892 117 M CB 2.714 35.305 32.600 -0.015 0.000 1.712 117 M HN 1.124 nan 8.290 nan 0.000 0.462 118 T N -1.303 113.205 114.554 -0.076 0.000 2.849 118 T HA 0.345 4.695 4.350 -0.000 0.000 0.284 118 T C 1.080 175.752 174.700 -0.047 0.000 1.004 118 T CA -0.885 61.185 62.100 -0.050 0.000 1.021 118 T CB 1.014 69.867 68.868 -0.024 0.000 1.013 118 T HN 0.401 nan 8.240 nan 0.000 0.527 119 V N 1.336 121.235 119.914 -0.025 0.000 2.282 119 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 119 V C 3.022 179.096 176.094 -0.034 0.000 1.057 119 V CA 2.427 64.709 62.300 -0.029 0.000 1.032 119 V CB -1.030 30.797 31.823 0.006 0.000 0.645 119 V HN 0.972 nan 8.190 nan 0.000 0.447 120 R N 0.193 120.723 120.500 0.051 0.000 2.083 120 R HA -0.233 4.107 4.340 -0.000 0.000 0.237 120 R C 2.212 178.519 176.300 0.012 0.000 1.137 120 R CA 2.290 58.489 56.100 0.164 0.000 0.951 120 R CB -0.289 30.137 30.300 0.211 0.000 0.851 120 R HN 0.645 nan 8.270 nan 0.000 0.434 121 E N 0.390 120.564 120.200 -0.043 0.000 2.150 121 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 121 E C 2.122 178.603 176.600 -0.198 0.000 0.985 121 E CA 1.138 57.473 56.400 -0.108 0.000 0.814 121 E CB -0.038 29.582 29.700 -0.134 0.000 0.752 121 E HN 0.381 nan 8.360 nan 0.000 0.466 122 L N 0.151 121.252 121.223 -0.204 0.000 2.056 122 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 122 L C 2.512 179.165 176.870 -0.363 0.000 1.078 122 L CA 0.656 55.355 54.840 -0.236 0.000 0.749 122 L CB -0.284 41.663 42.059 -0.187 0.000 0.901 122 L HN 0.297 nan 8.230 nan 0.000 0.433 123 c N -1.333 116.941 118.600 -0.543 0.000 2.446 123 c HA -0.154 4.416 4.570 -0.000 0.000 0.277 123 c C 3.353 176.784 174.090 -1.098 0.000 1.275 123 c CA 1.311 57.086 56.329 -0.925 0.000 1.727 123 c CB -0.467 41.117 42.510 -1.544 0.000 2.010 123 c HN 0.574 nan 8.230 nan 0.000 0.486 124 S N 0.560 115.637 115.700 -1.038 0.000 2.370 124 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 124 S C 2.009 176.402 174.600 -0.345 0.000 1.033 124 S CA 1.749 59.547 58.200 -0.670 0.000 1.011 124 S CB -0.282 62.786 63.200 -0.220 0.000 0.852 124 S HN 0.618 nan 8.310 nan 0.000 0.457 125 A N 1.179 123.832 122.820 -0.279 0.000 1.898 125 A HA 0.276 4.596 4.320 -0.000 0.000 0.216 125 A C 2.462 179.940 177.584 -0.176 0.000 1.181 125 A CA 1.745 53.680 52.037 -0.169 0.000 0.620 125 A CB -1.334 17.589 19.000 -0.127 0.000 0.819 125 A HN 0.748 nan 8.150 nan 0.000 0.442 126 A N -0.172 122.501 122.820 -0.244 0.000 1.877 126 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 126 A C 2.126 179.575 177.584 -0.226 0.000 1.186 126 A CA 1.595 53.493 52.037 -0.233 0.000 0.620 126 A CB -0.524 18.301 19.000 -0.291 0.000 0.822 126 A HN 0.480 nan 8.150 nan 0.000 0.443 127 I N -0.295 120.118 120.570 -0.261 0.000 2.333 127 I HA -0.151 4.019 4.170 -0.000 0.000 0.246 127 I C 2.775 178.830 176.117 -0.103 0.000 1.106 127 I CA 1.713 62.908 61.300 -0.175 0.000 1.411 127 I CB -0.267 37.647 38.000 -0.144 0.000 1.082 127 I HN 0.525 nan 8.210 nan 0.000 0.420 128 T N -1.849 112.647 114.554 -0.098 0.000 3.014 128 T HA 0.046 4.396 4.350 -0.000 0.000 0.263 128 T C 1.504 176.177 174.700 -0.046 0.000 1.078 128 T CA 0.605 62.678 62.100 -0.045 0.000 1.135 128 T CB 0.169 69.030 68.868 -0.012 0.000 0.895 128 T HN 0.070 nan 8.240 nan 0.000 0.480 129 M N 0.479 120.043 119.600 -0.060 0.000 2.306 129 M HA 0.396 4.876 4.480 -0.000 0.000 0.292 129 M C 0.653 176.924 176.300 -0.049 0.000 1.018 129 M CA 0.026 55.303 55.300 -0.039 0.000 1.007 129 M CB 0.026 32.614 32.600 -0.019 0.000 1.510 129 M HN 0.247 nan 8.290 nan 0.000 0.537 130 S N 2.367 118.020 115.700 -0.078 0.000 3.641 130 S HA -0.126 4.344 4.470 -0.000 0.000 0.346 130 S C 0.171 174.742 174.600 -0.049 0.000 1.074 130 S CA 0.610 58.758 58.200 -0.086 0.000 1.026 130 S CB -1.416 61.724 63.200 -0.100 0.000 0.908 130 S HN 0.626 nan 8.310 nan 0.000 0.479 131 D N 0.827 121.199 120.400 -0.046 0.000 2.382 131 D HA 0.121 4.761 4.640 -0.000 0.000 0.259 131 D C 1.157 177.456 176.300 -0.001 0.000 1.224 131 D CA 0.160 54.157 54.000 -0.006 0.000 0.894 131 D CB 0.097 40.879 40.800 -0.030 0.000 1.127 131 D HN 0.540 nan 8.370 nan 0.000 0.487 132 N N 1.689 120.427 118.700 0.063 0.000 2.188 132 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 132 N C 1.390 176.939 175.510 0.066 0.000 1.018 132 N CA 0.987 54.092 53.050 0.092 0.000 0.858 132 N CB 0.294 38.875 38.487 0.156 0.000 0.989 132 N HN 0.372 nan 8.380 nan 0.000 0.426 133 T N 0.545 115.112 114.554 0.022 0.000 2.821 133 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 133 T C 2.032 176.672 174.700 -0.100 0.000 1.046 133 T CA 0.982 63.060 62.100 -0.036 0.000 1.139 133 T CB -0.216 68.598 68.868 -0.089 0.000 0.871 133 T HN 0.296 nan 8.240 nan 0.000 0.454 134 A N 1.588 124.338 122.820 -0.117 0.000 1.908 134 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 134 A C 2.639 180.160 177.584 -0.105 0.000 1.181 134 A CA 1.919 53.863 52.037 -0.155 0.000 0.627 134 A CB -1.118 17.787 19.000 -0.157 0.000 0.818 134 A HN 0.508 nan 8.150 nan 0.000 0.445 135 A N -0.032 122.754 122.820 -0.057 0.000 1.902 135 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 135 A C 1.923 179.572 177.584 0.108 0.000 1.181 135 A CA 1.842 53.872 52.037 -0.011 0.000 0.623 135 A CB -0.616 18.400 19.000 0.027 0.000 0.818 135 A HN 0.532 nan 8.150 nan 0.000 0.443 136 N N 0.132 118.930 118.700 0.164 0.000 2.166 136 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 136 N C 1.596 177.263 175.510 0.261 0.000 1.019 136 N CA 1.220 54.464 53.050 0.323 0.000 0.856 136 N CB -0.468 38.199 38.487 0.300 0.000 0.993 136 N HN 0.515 nan 8.380 nan 0.000 0.426 137 L N 0.205 121.472 121.223 0.073 0.000 2.093 137 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 137 L C 2.083 178.980 176.870 0.046 0.000 1.085 137 L CA 0.699 55.555 54.840 0.027 0.000 0.755 137 L CB -0.353 41.638 42.059 -0.114 0.000 0.904 137 L HN 0.127 nan 8.230 nan 0.000 0.435 138 L N -0.732 120.494 121.223 0.005 0.000 2.093 138 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 138 L C 2.499 179.378 176.870 0.015 0.000 1.085 138 L CA 1.011 55.840 54.840 -0.019 0.000 0.755 138 L CB -0.370 41.641 42.059 -0.081 0.000 0.904 138 L HN 0.236 nan 8.230 nan 0.000 0.435 139 L N -0.308 120.947 121.223 0.053 0.000 2.042 139 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 139 L C 2.884 179.805 176.870 0.085 0.000 1.076 139 L CA 2.075 56.906 54.840 -0.015 0.000 0.749 139 L CB -0.801 41.139 42.059 -0.198 0.000 0.893 139 L HN 0.504 nan 8.230 nan 0.000 0.432 140 T N -4.089 110.630 114.554 0.275 0.000 2.788 140 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 140 T C 1.830 176.612 174.700 0.137 0.000 1.044 140 T CA 1.637 63.908 62.100 0.284 0.000 1.139 140 T CB -0.954 68.060 68.868 0.243 0.000 0.867 140 T HN 0.501 nan 8.240 nan 0.000 0.454 141 T N 1.304 115.907 114.554 0.081 0.000 2.929 141 T HA 0.006 4.356 4.350 -0.000 0.000 0.271 141 T C 1.810 176.525 174.700 0.024 0.000 1.085 141 T CA 1.022 63.148 62.100 0.044 0.000 1.125 141 T CB -0.955 67.924 68.868 0.019 0.000 0.874 141 T HN 0.817 nan 8.240 nan 0.000 0.494 142 I N -3.152 117.424 120.570 0.010 0.000 3.976 142 I HA 0.687 4.857 4.170 -0.000 0.000 0.337 142 I C 1.418 177.538 176.117 0.006 0.000 1.359 142 I CA -0.089 61.202 61.300 -0.015 0.000 1.098 142 I CB -0.063 37.894 38.000 -0.072 0.000 1.027 142 I HN 0.298 nan 8.210 nan 0.000 0.394 143 G N 0.706 109.531 108.800 0.042 0.000 2.159 143 G HA2 0.099 4.059 3.960 -0.000 0.000 0.227 143 G HA3 0.099 4.059 3.960 -0.000 0.000 0.227 143 G C 0.669 175.603 174.900 0.057 0.000 0.986 143 G CA -0.260 44.876 45.100 0.061 0.000 0.651 143 G HN 1.587 nan 8.290 nan 0.000 0.523 144 G N -1.232 107.561 108.800 -0.011 0.000 2.655 144 G HA2 0.228 4.188 3.960 -0.000 0.000 0.680 144 G HA3 0.228 4.188 3.960 -0.000 0.000 0.680 144 G C -1.015 173.697 174.900 -0.314 0.000 1.302 144 G CA 0.165 45.144 45.100 -0.202 0.000 0.872 144 G HN 0.509 nan 8.290 nan 0.000 0.540 145 P HA -0.099 nan 4.420 nan 0.000 0.215 145 P C 1.905 179.097 177.300 -0.181 0.000 1.157 145 P CA 2.046 64.910 63.100 -0.394 0.000 0.874 145 P CB 0.008 31.421 31.700 -0.478 0.000 0.790 146 K N -0.134 120.196 120.400 -0.116 0.000 2.103 146 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 146 K C 1.921 178.512 176.600 -0.014 0.000 1.048 146 K CA 1.416 57.676 56.287 -0.045 0.000 0.930 146 K CB -0.153 32.340 32.500 -0.013 0.000 0.716 146 K HN 0.182 nan 8.250 nan 0.000 0.444 147 E N 0.192 120.383 120.200 -0.014 0.000 2.216 147 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 147 E C 1.914 178.547 176.600 0.055 0.000 0.988 147 E CA 0.442 56.858 56.400 0.026 0.000 0.834 147 E CB 0.039 29.751 29.700 0.020 0.000 0.772 147 E HN 0.188 nan 8.360 nan 0.000 0.479 148 L N 1.261 122.489 121.223 0.009 0.000 2.056 148 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 148 L C 2.155 179.112 176.870 0.145 0.000 1.078 148 L CA 1.822 56.698 54.840 0.060 0.000 0.749 148 L CB -0.684 41.377 42.059 0.003 0.000 0.901 148 L HN -0.046 nan 8.230 nan 0.000 0.433 149 T N -0.073 114.521 114.554 0.068 0.000 2.788 149 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 149 T C 1.920 176.696 174.700 0.127 0.000 1.044 149 T CA 1.224 63.372 62.100 0.080 0.000 1.139 149 T CB -0.484 68.397 68.868 0.021 0.000 0.867 149 T HN 0.509 nan 8.240 nan 0.000 0.454 150 A N 1.120 124.011 122.820 0.118 0.000 1.933 150 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 150 A C 1.996 179.699 177.584 0.198 0.000 1.175 150 A CA 1.341 53.459 52.037 0.136 0.000 0.628 150 A CB -0.955 18.103 19.000 0.097 0.000 0.814 150 A HN 0.512 nan 8.150 nan 0.000 0.444 151 F N 0.647 120.631 119.950 0.057 0.000 2.134 151 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 151 F C 1.827 177.654 175.800 0.046 0.000 1.097 151 F CA 1.691 59.721 58.000 0.049 0.000 1.264 151 F CB -0.238 38.783 39.000 0.035 0.000 1.001 151 F HN 0.144 nan 8.300 nan 0.000 0.479 152 L N -0.601 120.667 121.223 0.074 0.000 2.056 152 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 152 L C 2.534 179.327 176.870 -0.129 0.000 1.078 152 L CA 1.745 56.541 54.840 -0.073 0.000 0.749 152 L CB -1.141 40.955 42.059 0.063 0.000 0.901 152 L HN 0.224 nan 8.230 nan 0.000 0.433 153 H N 0.596 119.621 119.070 -0.074 0.000 2.352 153 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 153 H C 2.029 177.311 175.328 -0.077 0.000 1.097 153 H CA 2.213 58.240 56.048 -0.036 0.000 1.311 153 H CB -0.045 29.764 29.762 0.078 0.000 1.377 153 H HN 0.324 nan 8.280 nan 0.000 0.504 154 N N -0.230 118.448 118.700 -0.037 0.000 2.289 154 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 154 N C 1.259 176.638 175.510 -0.219 0.000 1.016 154 N CA 1.146 54.142 53.050 -0.090 0.000 0.872 154 N CB -0.047 38.416 38.487 -0.040 0.000 0.973 154 N HN 0.567 nan 8.380 nan 0.000 0.433 155 M N -2.062 117.336 119.600 -0.336 0.000 2.530 155 M HA 0.379 4.859 4.480 -0.000 0.000 0.231 155 M C 0.774 176.897 176.300 -0.296 0.000 1.180 155 M CA 0.239 55.347 55.300 -0.320 0.000 0.985 155 M CB 0.613 32.963 32.600 -0.416 0.000 1.623 155 M HN 0.031 nan 8.290 nan 0.000 0.475 156 G N 0.660 109.224 108.800 -0.393 0.000 2.175 156 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 156 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 156 G C -0.473 174.007 174.900 -0.699 0.000 0.982 156 G CA 0.169 44.964 45.100 -0.508 0.000 0.641 156 G HN 0.594 nan 8.290 nan 0.000 0.527 157 D N 0.600 120.666 120.400 -0.556 0.000 2.428 157 D HA 0.406 5.046 4.640 -0.000 0.000 0.221 157 D C 0.908 176.991 176.300 -0.360 0.000 1.123 157 D CA -0.527 53.248 54.000 -0.374 0.000 0.869 157 D CB 0.024 40.724 40.800 -0.166 0.000 1.032 157 D HN 0.409 nan 8.370 nan 0.000 0.506 158 H N 2.404 121.455 119.070 -0.032 0.000 2.517 158 H HA 0.138 4.694 4.556 0.000 0.000 0.282 158 H C 1.229 176.591 175.328 0.057 0.000 1.023 158 H CA 0.020 56.101 56.048 0.056 0.000 1.169 158 H CB 0.822 30.609 29.762 0.041 0.000 1.454 158 H HN 0.233 nan 8.280 nan 0.000 0.556 159 V N 0.176 120.143 119.914 0.088 0.000 2.743 159 V HA -0.023 4.097 4.120 -0.000 0.000 0.237 159 V C 0.967 177.087 176.094 0.045 0.000 1.113 159 V CA 0.700 63.039 62.300 0.064 0.000 1.141 159 V CB 0.147 31.997 31.823 0.044 0.000 0.873 159 V HN 0.211 nan 8.190 nan 0.000 0.486 160 T N 4.425 119.000 114.554 0.036 0.000 2.902 160 T HA 0.326 4.676 4.350 -0.000 0.000 0.301 160 T C -0.045 174.673 174.700 0.031 0.000 1.012 160 T CA 0.232 62.352 62.100 0.033 0.000 1.151 160 T CB -0.083 68.814 68.868 0.048 0.000 0.946 160 T HN 0.592 nan 8.240 nan 0.000 0.542 161 R N 2.000 122.503 120.500 0.004 0.000 2.604 161 R HA 0.713 5.053 4.340 -0.000 0.000 0.281 161 R C -1.854 174.407 176.300 -0.066 0.000 1.020 161 R CA -1.150 54.941 56.100 -0.015 0.000 0.899 161 R CB 1.075 31.366 30.300 -0.016 0.000 1.205 161 R HN 0.404 nan 8.270 nan 0.000 0.450 162 L N 2.038 123.201 121.223 -0.101 0.000 2.313 162 L HA 0.441 4.781 4.340 -0.000 0.000 0.283 162 L C -0.824 175.928 176.870 -0.196 0.000 1.013 162 L CA 0.193 54.906 54.840 -0.212 0.000 0.816 162 L CB 1.950 43.826 42.059 -0.304 0.000 1.236 162 L HN 0.846 nan 8.230 nan 0.000 0.419 163 D N 2.173 122.455 120.400 -0.197 0.000 2.469 163 D HA 0.245 4.885 4.640 -0.000 0.000 0.240 163 D C 0.073 176.285 176.300 -0.148 0.000 1.087 163 D CA 0.186 54.103 54.000 -0.139 0.000 0.876 163 D CB 0.551 41.303 40.800 -0.081 0.000 1.160 163 D HN 0.393 nan 8.370 nan 0.000 0.497 164 R N -0.695 119.693 120.500 -0.187 0.000 2.960 164 R HA 0.563 4.903 4.340 -0.000 0.000 0.249 164 R C -1.093 175.075 176.300 -0.220 0.000 1.192 164 R CA -0.894 55.149 56.100 -0.094 0.000 1.035 164 R CB 1.212 31.512 30.300 0.001 0.000 1.234 164 R HN -0.065 nan 8.270 nan 0.000 0.493 165 W N 0.257 121.513 121.300 -0.073 0.000 2.492 165 W HA 0.323 4.983 4.660 -0.000 0.000 0.373 165 W C 0.291 176.796 176.519 -0.022 0.000 1.323 165 W CA -0.477 56.839 57.345 -0.048 0.000 1.406 165 W CB 0.370 29.823 29.460 -0.011 0.000 1.398 165 W HN 0.139 nan 8.180 nan 0.000 0.671 166 E N 2.159 122.537 120.200 0.296 0.000 2.354 166 E HA 0.078 4.428 4.350 -0.000 0.000 0.269 166 E C -1.558 175.156 176.600 0.190 0.000 1.036 166 E CA -1.242 55.287 56.400 0.215 0.000 0.876 166 E CB 1.006 30.841 29.700 0.226 0.000 1.009 166 E HN 0.128 nan 8.360 nan 0.000 0.416 167 P HA 0.124 nan 4.420 nan 0.000 0.267 167 P C 0.285 177.650 177.300 0.109 0.000 1.289 167 P CA 0.240 63.424 63.100 0.140 0.000 0.866 167 P CB 0.623 32.407 31.700 0.140 0.000 1.309 168 E N 1.004 121.263 120.200 0.099 0.000 2.209 168 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 168 E C 1.796 178.423 176.600 0.044 0.000 0.993 168 E CA 1.067 57.509 56.400 0.071 0.000 0.819 168 E CB -1.063 28.681 29.700 0.074 0.000 0.745 168 E HN 0.306 nan 8.360 nan 0.000 0.477 169 L N -0.738 120.500 121.223 0.025 0.000 2.549 169 L HA 0.002 4.342 4.340 -0.000 0.000 0.230 169 L C 0.979 177.848 176.870 -0.002 0.000 1.162 169 L CA 1.369 56.189 54.840 -0.034 0.000 0.834 169 L CB -0.235 41.733 42.059 -0.150 0.000 0.947 169 L HN -0.030 nan 8.230 nan 0.000 0.452 170 N N 0.287 119.012 118.700 0.041 0.000 2.270 170 N HA -0.054 4.686 4.740 -0.000 0.000 0.198 170 N C 1.344 176.884 175.510 0.050 0.000 1.117 170 N CA 0.376 53.461 53.050 0.057 0.000 0.845 170 N CB 0.229 38.764 38.487 0.081 0.000 0.980 170 N HN 0.632 nan 8.380 nan 0.000 0.486 171 E N 1.490 121.713 120.200 0.038 0.000 2.118 171 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 171 E C 0.294 176.911 176.600 0.029 0.000 0.992 171 E CA 0.945 57.365 56.400 0.034 0.000 0.804 171 E CB -0.012 29.704 29.700 0.026 0.000 0.741 171 E HN 0.261 nan 8.360 nan 0.000 0.458 172 A N 0.377 123.209 122.820 0.020 0.000 2.687 172 A HA -0.181 4.139 4.320 -0.000 0.000 0.299 172 A C 0.176 177.766 177.584 0.010 0.000 1.497 172 A CA 0.536 52.584 52.037 0.018 0.000 0.751 172 A CB -2.119 16.905 19.000 0.039 0.000 1.048 172 A HN 0.283 nan 8.150 nan 0.000 0.464 173 I N 0.299 120.870 120.570 0.002 0.000 2.618 173 I HA 0.149 4.319 4.170 -0.000 0.000 0.284 173 I C -1.655 174.454 176.117 -0.014 0.000 1.146 173 I CA -1.872 59.426 61.300 -0.002 0.000 1.425 173 I CB -0.201 37.796 38.000 -0.004 0.000 1.383 173 I HN 0.136 nan 8.210 nan 0.000 0.562 174 P HA 0.078 nan 4.420 nan 0.000 0.265 174 P C 0.244 177.522 177.300 -0.036 0.000 1.193 174 P CA 0.369 63.452 63.100 -0.027 0.000 0.765 174 P CB 0.316 32.005 31.700 -0.018 0.000 0.823 175 N N -0.895 117.771 118.700 -0.056 0.000 2.936 175 N HA -0.183 4.557 4.740 -0.000 0.000 0.236 175 N C -0.073 175.407 175.510 -0.050 0.000 0.930 175 N CA 1.145 54.161 53.050 -0.057 0.000 0.966 175 N CB -1.606 36.856 38.487 -0.042 0.000 1.090 175 N HN 0.518 nan 8.380 nan 0.000 0.592 176 D N 1.341 121.713 120.400 -0.045 0.000 2.312 176 D HA 0.190 4.830 4.640 -0.000 0.000 0.252 176 D C 0.842 177.113 176.300 -0.049 0.000 1.150 176 D CA 0.148 54.125 54.000 -0.039 0.000 0.870 176 D CB 0.666 41.449 40.800 -0.029 0.000 1.153 176 D HN 0.155 nan 8.370 nan 0.000 0.457 177 E N 2.193 122.366 120.200 -0.046 0.000 2.479 177 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 177 E C 0.256 176.828 176.600 -0.048 0.000 1.049 177 E CA -0.070 56.300 56.400 -0.050 0.000 0.870 177 E CB 0.485 30.160 29.700 -0.042 0.000 0.944 177 E HN 0.279 nan 8.360 nan 0.000 0.492 178 R N 1.863 122.336 120.500 -0.045 0.000 2.623 178 R HA -0.026 4.314 4.340 -0.000 0.000 0.271 178 R C -0.175 176.085 176.300 -0.067 0.000 1.043 178 R CA 0.273 56.342 56.100 -0.052 0.000 1.083 178 R CB 0.244 30.518 30.300 -0.044 0.000 0.974 178 R HN 0.073 nan 8.270 nan 0.000 0.436 179 D N 0.267 120.614 120.400 -0.089 0.000 2.772 179 D HA -0.158 4.482 4.640 -0.000 0.000 0.233 179 D C -0.208 176.040 176.300 -0.088 0.000 1.143 179 D CA 1.722 55.651 54.000 -0.117 0.000 0.700 179 D CB -1.144 39.575 40.800 -0.134 0.000 1.076 179 D HN 0.736 nan 8.370 nan 0.000 0.430 180 T N -3.942 110.569 114.554 -0.072 0.000 2.930 180 T HA 0.736 5.086 4.350 -0.000 0.000 0.290 180 T C 0.049 174.716 174.700 -0.055 0.000 1.052 180 T CA -0.484 61.571 62.100 -0.075 0.000 1.017 180 T CB 3.448 72.271 68.868 -0.075 0.000 1.137 180 T HN 0.037 nan 8.240 nan 0.000 0.511 181 T N -0.075 114.437 114.554 -0.070 0.000 2.778 181 T HA 0.683 5.033 4.350 -0.000 0.000 0.293 181 T C -1.411 173.303 174.700 0.022 0.000 1.144 181 T CA -0.908 61.184 62.100 -0.014 0.000 1.010 181 T CB 1.513 70.391 68.868 0.017 0.000 1.325 181 T HN 0.733 nan 8.240 nan 0.000 0.515 182 M N 1.848 121.496 119.600 0.080 0.000 2.528 182 M HA 0.381 4.861 4.480 -0.000 0.000 0.321 182 M C -1.841 174.571 176.300 0.187 0.000 1.153 182 M CA -2.221 53.169 55.300 0.149 0.000 0.951 182 M CB 2.423 35.084 32.600 0.101 0.000 1.705 182 M HN 0.378 nan 8.290 nan 0.000 0.451 183 P HA -0.196 nan 4.420 nan 0.000 0.216 183 P C 1.460 178.830 177.300 0.115 0.000 1.157 183 P CA 1.099 64.325 63.100 0.210 0.000 0.880 183 P CB 0.163 31.962 31.700 0.165 0.000 0.791 184 V N -0.629 119.339 119.914 0.089 0.000 2.515 184 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 184 V C 2.069 178.188 176.094 0.042 0.000 1.058 184 V CA 2.279 64.607 62.300 0.047 0.000 1.064 184 V CB -1.298 30.548 31.823 0.037 0.000 0.675 184 V HN 0.049 nan 8.190 nan 0.000 0.461 185 A N -0.410 122.444 122.820 0.056 0.000 1.873 185 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 185 A C 2.158 179.772 177.584 0.050 0.000 1.186 185 A CA 2.207 54.267 52.037 0.038 0.000 0.616 185 A CB -0.642 18.381 19.000 0.038 0.000 0.823 185 A HN 0.573 nan 8.150 nan 0.000 0.442 186 M N 0.538 120.195 119.600 0.095 0.000 2.117 186 M HA -0.023 4.457 4.480 -0.000 0.000 0.262 186 M C 2.093 178.437 176.300 0.073 0.000 1.065 186 M CA 1.786 57.156 55.300 0.117 0.000 1.114 186 M CB -0.723 32.011 32.600 0.224 0.000 1.361 186 M HN 0.354 nan 8.290 nan 0.000 0.408 187 A N -1.212 121.638 122.820 0.050 0.000 1.902 187 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 187 A C 2.226 179.815 177.584 0.009 0.000 1.181 187 A CA 2.321 54.366 52.037 0.014 0.000 0.623 187 A CB -1.396 17.595 19.000 -0.015 0.000 0.818 187 A HN 0.578 nan 8.150 nan 0.000 0.443 188 T N -0.567 113.990 114.554 0.005 0.000 2.821 188 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 188 T C 1.994 176.688 174.700 -0.011 0.000 1.046 188 T CA 1.812 63.907 62.100 -0.009 0.000 1.139 188 T CB -0.392 68.465 68.868 -0.019 0.000 0.871 188 T HN 0.534 nan 8.240 nan 0.000 0.454 189 T N 2.281 116.833 114.554 -0.002 0.000 2.777 189 T HA 0.012 4.362 4.350 -0.000 0.000 0.266 189 T C 1.862 176.577 174.700 0.025 0.000 1.040 189 T CA 0.635 62.734 62.100 -0.002 0.000 1.141 189 T CB -0.383 68.493 68.868 0.013 0.000 0.868 189 T HN 0.093 nan 8.240 nan 0.000 0.444 190 L N 1.525 122.772 121.223 0.040 0.000 2.046 190 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 190 L C 2.482 179.374 176.870 0.037 0.000 1.077 190 L CA 1.731 56.602 54.840 0.050 0.000 0.747 190 L CB -0.581 41.509 42.059 0.051 0.000 0.896 190 L HN 0.083 nan 8.230 nan 0.000 0.432 191 R N -0.369 120.143 120.500 0.020 0.000 2.083 191 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 191 R C 2.277 178.581 176.300 0.006 0.000 1.137 191 R CA 1.903 58.010 56.100 0.011 0.000 0.951 191 R CB -0.152 30.148 30.300 -0.001 0.000 0.851 191 R HN 0.352 nan 8.270 nan 0.000 0.434 192 K N 0.200 120.599 120.400 -0.002 0.000 2.097 192 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 192 K C 2.128 178.733 176.600 0.009 0.000 1.049 192 K CA 1.450 57.731 56.287 -0.011 0.000 0.933 192 K CB -0.124 32.353 32.500 -0.038 0.000 0.717 192 K HN 0.232 nan 8.250 nan 0.000 0.442 193 L N 0.647 121.890 121.223 0.033 0.000 2.056 193 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 193 L C 2.179 179.079 176.870 0.050 0.000 1.078 193 L CA 1.041 55.919 54.840 0.064 0.000 0.749 193 L CB -0.238 41.880 42.059 0.099 0.000 0.901 193 L HN 0.178 nan 8.230 nan 0.000 0.433 194 L N -1.154 120.093 121.223 0.040 0.000 2.270 194 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 194 L C 2.287 179.161 176.870 0.007 0.000 1.104 194 L CA 1.439 56.296 54.840 0.029 0.000 0.804 194 L CB -0.458 41.625 42.059 0.040 0.000 0.937 194 L HN 0.418 nan 8.230 nan 0.000 0.450 195 T N -4.456 110.100 114.554 0.002 0.000 2.958 195 T HA 0.208 4.558 4.350 -0.000 0.000 0.256 195 T C 1.081 175.774 174.700 -0.011 0.000 0.983 195 T CA 0.305 62.399 62.100 -0.010 0.000 0.924 195 T CB 0.094 68.954 68.868 -0.014 0.000 1.136 195 T HN 0.138 nan 8.240 nan 0.000 0.506 196 G N 1.801 110.598 108.800 -0.006 0.000 2.631 196 G HA2 0.337 4.297 3.960 -0.000 0.000 0.271 196 G HA3 0.337 4.297 3.960 -0.000 0.000 0.271 196 G C 0.570 175.466 174.900 -0.006 0.000 1.302 196 G CA 0.033 45.127 45.100 -0.009 0.000 1.002 196 G HN 0.584 nan 8.290 nan 0.000 0.519 197 E N -0.613 119.583 120.200 -0.008 0.000 2.474 197 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 197 E C 1.709 178.313 176.600 0.006 0.000 1.039 197 E CA -0.507 55.891 56.400 -0.003 0.000 0.881 197 E CB 0.106 29.801 29.700 -0.007 0.000 0.970 197 E HN 0.296 nan 8.360 nan 0.000 0.486 198 L N 1.065 122.293 121.223 0.008 0.000 1.989 198 L HA 0.022 4.362 4.340 -0.000 0.000 0.211 198 L C 0.843 177.746 176.870 0.056 0.000 1.071 198 L CA 1.566 56.421 54.840 0.025 0.000 0.749 198 L CB -0.452 41.621 42.059 0.023 0.000 0.890 198 L HN 0.230 nan 8.230 nan 0.000 0.431 199 L N -0.413 120.841 121.223 0.052 0.000 2.334 199 L HA 0.271 4.611 4.340 -0.000 0.000 0.272 199 L C 0.609 177.492 176.870 0.023 0.000 1.020 199 L CA -0.673 54.197 54.840 0.050 0.000 0.812 199 L CB 1.574 43.666 42.059 0.055 0.000 1.264 199 L HN 0.150 nan 8.230 nan 0.000 0.439 200 T N -1.452 113.112 114.554 0.016 0.000 2.802 200 T HA 0.083 4.433 4.350 -0.000 0.000 0.305 200 T C 0.987 175.680 174.700 -0.011 0.000 1.053 200 T CA -0.534 61.567 62.100 0.001 0.000 1.058 200 T CB 0.894 69.761 68.868 -0.001 0.000 0.988 200 T HN 0.479 nan 8.240 nan 0.000 0.539 201 L N 1.675 122.887 121.223 -0.019 0.000 2.079 201 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 201 L C 2.770 179.614 176.870 -0.043 0.000 1.081 201 L CA 2.354 57.177 54.840 -0.030 0.000 0.752 201 L CB -1.411 40.630 42.059 -0.030 0.000 0.896 201 L HN 0.953 nan 8.230 nan 0.000 0.433 202 A N -1.841 120.954 122.820 -0.043 0.000 1.902 202 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 202 A C 2.414 179.947 177.584 -0.086 0.000 1.181 202 A CA 2.015 54.016 52.037 -0.061 0.000 0.623 202 A CB -0.883 18.088 19.000 -0.049 0.000 0.818 202 A HN 0.495 nan 8.150 nan 0.000 0.443 203 S N -0.812 114.850 115.700 -0.062 0.000 2.383 203 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 203 S C 2.067 176.621 174.600 -0.076 0.000 1.026 203 S CA 1.115 59.272 58.200 -0.070 0.000 0.981 203 S CB -0.260 62.931 63.200 -0.016 0.000 0.818 203 S HN 0.580 nan 8.310 nan 0.000 0.472 204 R N 0.848 121.320 120.500 -0.047 0.000 2.081 204 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 204 R C 2.526 178.787 176.300 -0.065 0.000 1.131 204 R CA 1.044 57.124 56.100 -0.034 0.000 0.960 204 R CB -0.201 30.086 30.300 -0.023 0.000 0.856 204 R HN 0.285 nan 8.270 nan 0.000 0.436 205 Q N 0.349 120.095 119.800 -0.090 0.000 2.119 205 Q HA -0.191 4.149 4.340 -0.000 0.000 0.201 205 Q C 2.006 177.889 176.000 -0.194 0.000 0.972 205 Q CA 1.457 57.196 55.803 -0.108 0.000 0.847 205 Q CB -0.008 28.670 28.738 -0.100 0.000 0.903 205 Q HN 0.216 nan 8.270 nan 0.000 0.433 206 Q N 0.381 120.005 119.800 -0.293 0.000 2.079 206 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 206 Q C 1.926 177.487 176.000 -0.732 0.000 0.974 206 Q CA 1.036 56.479 55.803 -0.600 0.000 0.840 206 Q CB -0.466 27.881 28.738 -0.652 0.000 0.898 206 Q HN 0.288 nan 8.270 nan 0.000 0.430 207 L N -0.117 120.902 121.223 -0.341 0.000 2.017 207 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 207 L C 2.111 179.001 176.870 0.033 0.000 1.073 207 L CA 1.705 56.528 54.840 -0.028 0.000 0.745 207 L CB -0.585 41.518 42.059 0.072 0.000 0.894 207 L HN 0.384 nan 8.230 nan 0.000 0.432 208 I N -0.428 120.142 120.570 -0.000 0.000 2.226 208 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 208 I C 2.007 178.165 176.117 0.068 0.000 1.100 208 I CA 1.326 62.675 61.300 0.083 0.000 1.374 208 I CB -0.518 37.550 38.000 0.113 0.000 1.057 208 I HN 0.309 nan 8.210 nan 0.000 0.413 209 D N 0.069 120.436 120.400 -0.054 0.000 2.123 209 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 209 D C 1.961 178.278 176.300 0.028 0.000 0.992 209 D CA 1.151 55.113 54.000 -0.063 0.000 0.833 209 D CB -0.254 40.425 40.800 -0.201 0.000 0.954 209 D HN 0.372 nan 8.370 nan 0.000 0.455 210 W N 0.752 122.055 121.300 0.006 0.000 2.358 210 W HA 0.012 4.672 4.660 -0.000 0.000 0.303 210 W C 2.353 178.858 176.519 -0.023 0.000 1.208 210 W CA 0.458 57.795 57.345 -0.014 0.000 1.274 210 W CB -0.879 28.567 29.460 -0.023 0.000 1.138 210 W HN 0.086 nan 8.180 nan 0.000 0.515 211 M N -0.431 119.298 119.600 0.215 0.000 2.254 211 M HA -0.146 4.334 4.480 -0.000 0.000 0.265 211 M C 1.921 178.233 176.300 0.022 0.000 1.066 211 M CA 1.528 56.889 55.300 0.102 0.000 1.123 211 M CB -0.639 32.017 32.600 0.094 0.000 1.388 211 M HN -0.043 nan 8.290 nan 0.000 0.425 212 E N 1.046 121.248 120.200 0.002 0.000 2.150 212 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 212 E C 0.822 177.385 176.600 -0.062 0.000 0.985 212 E CA 0.569 56.903 56.400 -0.110 0.000 0.814 212 E CB 0.203 29.841 29.700 -0.104 0.000 0.752 212 E HN 0.445 nan 8.360 nan 0.000 0.466 216 V N -4.125 115.774 119.914 -0.026 0.000 3.382 216 V HA 0.535 4.655 4.120 -0.000 0.000 0.296 216 V C 1.065 177.140 176.094 -0.032 0.000 1.529 216 V CA 0.502 62.785 62.300 -0.028 0.000 1.048 216 V CB 1.075 32.876 31.823 -0.036 0.000 0.878 216 V HN 0.254 nan 8.190 nan 0.000 0.442 217 A N 0.925 123.725 122.820 -0.034 0.000 2.460 217 A HA 0.620 4.940 4.320 -0.000 0.000 0.258 217 A C 1.937 179.499 177.584 -0.035 0.000 1.300 217 A CA 0.645 52.660 52.037 -0.036 0.000 0.913 217 A CB -0.592 18.385 19.000 -0.039 0.000 1.031 217 A HN 0.708 nan 8.150 nan 0.000 0.512 218 G N 2.091 110.871 108.800 -0.033 0.000 2.513 218 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 218 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 218 G C -0.017 174.862 174.900 -0.035 0.000 1.160 218 G CA 1.467 46.546 45.100 -0.034 0.000 0.767 218 G HN 0.550 nan 8.290 nan 0.000 0.571 219 P HA 0.158 nan 4.420 nan 0.000 0.249 219 P C 0.972 178.253 177.300 -0.030 0.000 1.241 219 P CA 0.299 63.381 63.100 -0.029 0.000 0.781 219 P CB 0.130 31.817 31.700 -0.022 0.000 1.088 220 L N -1.108 120.095 121.223 -0.033 0.000 2.578 220 L HA 0.224 4.564 4.340 -0.000 0.000 0.193 220 L C 2.501 179.350 176.870 -0.035 0.000 1.422 220 L CA -0.401 54.420 54.840 -0.031 0.000 2.947 220 L CB -1.029 41.012 42.059 -0.031 0.000 2.780 220 L HN -0.242 nan 8.230 nan 0.000 1.031 221 L N -0.261 120.943 121.223 -0.032 0.000 2.156 221 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 221 L C 2.741 179.577 176.870 -0.058 0.000 1.095 221 L CA 1.002 55.823 54.840 -0.032 0.000 0.770 221 L CB -0.467 41.587 42.059 -0.007 0.000 0.914 221 L HN 0.355 nan 8.230 nan 0.000 0.439 222 R N 0.230 120.695 120.500 -0.058 0.000 2.127 222 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 222 R C 2.494 178.745 176.300 -0.082 0.000 1.134 222 R CA 1.591 57.648 56.100 -0.071 0.000 0.975 222 R CB -0.435 29.828 30.300 -0.062 0.000 0.865 222 R HN 0.454 nan 8.270 nan 0.000 0.447 223 S N -0.228 115.430 115.700 -0.071 0.000 2.500 223 S HA -0.030 4.440 4.470 -0.000 0.000 0.239 223 S C 1.538 176.082 174.600 -0.094 0.000 0.989 223 S CA 0.945 59.102 58.200 -0.072 0.000 0.951 223 S CB 0.292 63.459 63.200 -0.055 0.000 0.759 223 S HN 0.343 nan 8.310 nan 0.000 0.523 224 A N -0.166 122.583 122.820 -0.119 0.000 2.545 224 A HA 0.598 4.918 4.320 -0.000 0.000 0.263 224 A C 0.128 177.557 177.584 -0.259 0.000 1.202 224 A CA -0.498 51.443 52.037 -0.159 0.000 0.959 224 A CB 0.065 18.985 19.000 -0.134 0.000 1.124 224 A HN 0.415 nan 8.150 nan 0.000 0.543 225 L N 1.855 122.924 121.223 -0.256 0.000 2.319 225 L HA 0.448 4.788 4.340 -0.000 0.000 0.280 225 L C -2.339 174.290 176.870 -0.402 0.000 1.099 225 L CA -1.552 53.055 54.840 -0.389 0.000 0.828 225 L CB 0.556 42.483 42.059 -0.220 0.000 1.150 225 L HN 0.054 nan 8.230 nan 0.000 0.442 226 P HA 0.287 nan 4.420 nan 0.000 0.274 226 P C -1.109 176.117 177.300 -0.124 0.000 1.237 226 P CA -0.545 62.313 63.100 -0.404 0.000 0.793 226 P CB 0.593 31.980 31.700 -0.520 0.000 0.977 227 A N 1.271 124.082 122.820 -0.016 0.000 2.531 227 A HA 0.416 4.736 4.320 -0.000 0.000 0.236 227 A C 1.494 179.179 177.584 0.167 0.000 1.062 227 A CA 0.817 52.886 52.037 0.054 0.000 0.760 227 A CB -1.345 17.671 19.000 0.027 0.000 0.995 227 A HN 0.883 nan 8.150 nan 0.000 0.501 228 G N 0.309 109.194 108.800 0.142 0.000 2.241 228 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 228 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 228 G C 0.057 175.055 174.900 0.163 0.000 0.998 228 G CA 0.326 45.507 45.100 0.134 0.000 0.621 228 G HN 0.784 nan 8.290 nan 0.000 0.519 229 W N 0.464 121.729 121.300 -0.059 0.000 2.150 229 W HA 0.661 5.322 4.660 0.000 0.000 0.341 229 W C 0.562 177.084 176.519 0.004 0.000 1.276 229 W CA -0.596 56.713 57.345 -0.061 0.000 1.238 229 W CB 0.187 29.564 29.460 -0.137 0.000 1.128 229 W HN 0.144 nan 8.180 nan 0.000 0.581 230 F N 4.456 124.446 119.950 0.067 0.000 2.422 230 F HA 0.680 5.208 4.527 0.000 0.000 0.333 230 F C -0.694 175.158 175.800 0.087 0.000 1.095 230 F CA -1.198 56.826 58.000 0.040 0.000 1.038 230 F CB 0.562 39.547 39.000 -0.025 0.000 1.156 230 F HN 0.170 nan 8.300 nan 0.000 0.483 231 I N 4.608 124.698 120.570 -0.800 0.000 2.722 231 I HA 0.666 4.836 4.170 -0.000 0.000 0.292 231 I C -1.912 173.803 176.117 -0.670 0.000 1.267 231 I CA -0.582 60.446 61.300 -0.454 0.000 1.036 231 I CB 1.825 39.740 38.000 -0.141 0.000 1.281 231 I HN 0.799 nan 8.210 nan 0.000 0.423 232 A N 5.705 128.344 122.820 -0.301 0.000 2.375 232 A HA 0.748 5.068 4.320 -0.000 0.000 0.291 232 A C -1.607 175.963 177.584 -0.023 0.000 1.160 232 A CA -0.454 51.499 52.037 -0.140 0.000 0.747 232 A CB 0.792 19.836 19.000 0.073 0.000 1.170 232 A HN 0.698 nan 8.150 nan 0.000 0.458 233 D N 0.995 121.374 120.400 -0.034 0.000 2.559 233 D HA 0.769 5.409 4.640 -0.000 0.000 0.250 233 D C -0.844 175.448 176.300 -0.015 0.000 1.135 233 D CA -0.729 53.260 54.000 -0.017 0.000 0.955 233 D CB 1.446 42.227 40.800 -0.032 0.000 1.442 233 D HN 0.252 nan 8.370 nan 0.000 0.471 234 K N -0.129 120.258 120.400 -0.021 0.000 2.581 234 K HA 0.494 4.814 4.320 -0.000 0.000 0.249 234 K C -1.182 175.397 176.600 -0.035 0.000 0.966 234 K CA -0.376 55.895 56.287 -0.027 0.000 0.811 234 K CB 1.512 33.999 32.500 -0.021 0.000 1.223 234 K HN 0.595 nan 8.250 nan 0.000 0.438 235 S N 1.395 117.073 115.700 -0.037 0.000 2.730 235 S HA 0.934 5.404 4.470 -0.000 0.000 0.284 235 S C 0.140 174.734 174.600 -0.010 0.000 1.153 235 S CA -0.423 57.757 58.200 -0.033 0.000 0.995 235 S CB 1.635 64.813 63.200 -0.037 0.000 1.058 235 S HN 0.779 nan 8.310 nan 0.000 0.552 236 G N -1.031 107.777 108.800 0.013 0.000 2.718 236 G HA2 0.739 4.699 3.960 -0.000 0.000 0.295 236 G HA3 0.739 4.699 3.960 -0.000 0.000 0.295 236 G C -1.422 173.502 174.900 0.041 0.000 1.421 236 G CA -0.472 44.655 45.100 0.045 0.000 0.902 236 G HN 1.200 nan 8.290 nan 0.000 0.501 237 A N -0.449 122.384 122.820 0.022 0.000 2.475 237 A HA 1.030 5.350 4.320 -0.000 0.000 0.301 237 A C 0.088 177.694 177.584 0.037 0.000 1.059 237 A CA 0.006 52.056 52.037 0.022 0.000 0.710 237 A CB 1.980 20.964 19.000 -0.026 0.000 1.288 237 A HN 2.088 nan 8.150 nan 0.000 0.408 238 G N -0.261 108.574 108.800 0.058 0.000 2.749 238 G HA2 0.583 4.543 3.960 -0.000 0.000 0.300 238 G HA3 0.583 4.543 3.960 -0.000 0.000 0.300 238 G C -1.072 173.868 174.900 0.067 0.000 1.352 238 G CA -0.556 44.584 45.100 0.066 0.000 0.789 238 G HN 0.615 nan 8.290 nan 0.000 0.509 239 E N -0.374 119.866 120.200 0.066 0.000 2.397 239 E HA 0.303 4.653 4.350 -0.000 0.000 0.254 239 E C 0.101 176.736 176.600 0.058 0.000 1.231 239 E CA -0.191 56.245 56.400 0.061 0.000 0.954 239 E CB 0.500 30.232 29.700 0.055 0.000 1.024 239 E HN 0.438 nan 8.360 nan 0.000 0.481 240 R N -0.600 119.931 120.500 0.052 0.000 3.422 240 R HA -0.210 4.130 4.340 -0.000 0.000 0.267 240 R C 0.794 177.130 176.300 0.061 0.000 1.074 240 R CA 0.922 57.052 56.100 0.050 0.000 0.718 240 R CB -2.257 28.070 30.300 0.045 0.000 1.157 240 R HN 0.961 nan 8.270 nan 0.000 0.440 241 G N -1.334 107.503 108.800 0.061 0.000 2.168 241 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.257 241 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.257 241 G C 0.111 175.063 174.900 0.087 0.000 0.997 241 G CA 0.383 45.524 45.100 0.067 0.000 0.708 241 G HN 0.477 nan 8.290 nan 0.000 0.520 242 S N -0.462 115.294 115.700 0.093 0.000 2.549 242 S HA 0.667 5.137 4.470 -0.000 0.000 0.279 242 S C 0.408 175.076 174.600 0.112 0.000 1.321 242 S CA 0.157 58.431 58.200 0.123 0.000 1.054 242 S CB 1.695 64.965 63.200 0.117 0.000 0.899 242 S HN 0.790 nan 8.310 nan 0.000 0.497 243 R N 0.805 121.387 120.500 0.135 0.000 2.629 243 R HA 0.663 5.003 4.340 -0.000 0.000 0.266 243 R C -0.653 175.718 176.300 0.119 0.000 1.051 243 R CA -0.083 56.076 56.100 0.099 0.000 0.895 243 R CB 1.376 31.711 30.300 0.059 0.000 1.246 243 R HN 0.846 nan 8.270 nan 0.000 0.459 244 G N 1.936 110.776 108.800 0.066 0.000 2.559 244 G HA2 0.618 4.577 3.960 -0.000 0.000 0.291 244 G HA3 0.618 4.577 3.960 -0.000 0.000 0.291 244 G C -1.857 172.959 174.900 -0.140 0.000 1.424 244 G CA -0.385 44.682 45.100 -0.055 0.000 0.786 244 G HN 0.674 nan 8.290 nan 0.000 0.485 245 I N -0.020 120.369 120.570 -0.303 0.000 2.785 245 I HA 0.614 4.784 4.170 -0.000 0.000 0.293 245 I C -1.353 174.608 176.117 -0.260 0.000 1.446 245 I CA -1.303 59.878 61.300 -0.198 0.000 1.028 245 I CB 2.125 40.059 38.000 -0.109 0.000 1.349 245 I HN 0.741 nan 8.210 nan 0.000 0.438 246 I N 4.345 124.820 120.570 -0.157 0.000 2.569 246 I HA 1.002 5.172 4.170 -0.000 0.000 0.296 246 I C -0.892 175.199 176.117 -0.042 0.000 1.028 246 I CA -0.434 60.796 61.300 -0.117 0.000 1.082 246 I CB 1.898 39.858 38.000 -0.066 0.000 1.264 246 I HN 0.650 nan 8.210 nan 0.000 0.429 247 A N 3.915 126.728 122.820 -0.011 0.000 2.604 247 A HA 0.905 5.225 4.320 -0.000 0.000 0.295 247 A C -1.331 176.307 177.584 0.090 0.000 1.067 247 A CA -0.504 51.555 52.037 0.038 0.000 0.683 247 A CB 1.675 20.697 19.000 0.038 0.000 1.281 247 A HN 1.289 nan 8.150 nan 0.000 0.407 248 A N 1.269 124.176 122.820 0.144 0.000 2.318 248 A HA 0.794 5.114 4.320 -0.000 0.000 0.317 248 A C -0.453 177.318 177.584 0.313 0.000 1.159 248 A CA -0.324 51.842 52.037 0.215 0.000 0.799 248 A CB 0.243 19.383 19.000 0.233 0.000 1.194 248 A HN 2.085 nan 8.150 nan 0.000 0.479 249 L N 0.200 121.635 121.223 0.353 0.000 2.403 249 L HA 1.096 5.436 4.340 -0.000 0.000 0.253 249 L C -0.202 176.895 176.870 0.377 0.000 1.045 249 L CA -0.730 54.353 54.840 0.404 0.000 0.845 249 L CB 2.107 44.373 42.059 0.345 0.000 1.447 249 L HN 1.166 nan 8.230 nan 0.000 0.411 250 G N 0.030 108.933 108.800 0.171 0.000 2.387 250 G HA2 0.527 4.487 3.960 -0.000 0.000 0.294 250 G HA3 0.527 4.487 3.960 -0.000 0.000 0.294 250 G C -3.450 170.898 174.900 -0.920 0.000 1.509 250 G CA -0.675 44.245 45.100 -0.301 0.000 0.806 250 G HN 0.541 nan 8.290 nan 0.000 0.546 251 P HA 0.332 nan 4.420 nan 0.000 0.276 251 P C -0.246 176.591 177.300 -0.771 0.000 1.261 251 P CA 0.199 62.155 63.100 -1.907 0.000 0.800 251 P CB 1.096 31.734 31.700 -1.770 0.000 1.066 252 D N 0.200 120.269 120.400 -0.551 0.000 2.697 252 D HA -0.176 4.464 4.640 -0.000 0.000 0.235 252 D C 1.066 177.272 176.300 -0.158 0.000 1.167 252 D CA 1.878 55.732 54.000 -0.244 0.000 0.656 252 D CB -1.771 38.909 40.800 -0.200 0.000 1.025 252 D HN 0.803 nan 8.370 nan 0.000 0.419 253 G N 0.374 109.123 108.800 -0.085 0.000 2.187 253 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.261 253 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.261 253 G C 0.130 174.989 174.900 -0.068 0.000 1.000 253 G CA 1.014 46.133 45.100 0.032 0.000 0.718 253 G HN 0.840 nan 8.290 nan 0.000 0.519 254 K N -0.519 119.776 120.400 -0.174 0.000 2.468 254 K HA 0.664 4.984 4.320 -0.000 0.000 0.252 254 K C -3.321 173.105 176.600 -0.290 0.000 0.932 254 K CA -2.389 53.688 56.287 -0.351 0.000 0.794 254 K CB 3.478 35.832 32.500 -0.244 0.000 1.241 254 K HN 0.041 nan 8.250 nan 0.000 0.428 255 P HA 0.058 nan 4.420 nan 0.000 0.278 255 P C -0.095 177.201 177.300 -0.006 0.000 1.238 255 P CA -0.360 62.702 63.100 -0.064 0.000 0.794 255 P CB 1.368 33.042 31.700 -0.043 0.000 0.955 256 S N 1.545 117.328 115.700 0.139 0.000 2.744 256 S HA 0.281 4.751 4.470 -0.000 0.000 0.265 256 S C 0.529 175.214 174.600 0.142 0.000 1.065 256 S CA -0.455 57.824 58.200 0.132 0.000 1.191 256 S CB 0.358 63.665 63.200 0.177 0.000 1.150 256 S HN 0.411 nan 8.310 nan 0.000 0.646 257 R N 0.125 120.760 120.500 0.225 0.000 2.698 257 R HA 0.618 4.958 4.340 -0.000 0.000 0.275 257 R C -1.723 174.666 176.300 0.148 0.000 1.001 257 R CA -0.571 55.607 56.100 0.130 0.000 0.896 257 R CB 1.883 32.216 30.300 0.055 0.000 1.218 257 R HN 0.190 nan 8.270 nan 0.000 0.462 258 I N 1.985 122.591 120.570 0.061 0.000 2.412 258 I HA 0.412 4.582 4.170 -0.000 0.000 0.296 258 I C -0.577 175.534 176.117 -0.010 0.000 0.987 258 I CA -0.935 60.392 61.300 0.045 0.000 1.180 258 I CB 2.065 40.076 38.000 0.018 0.000 1.340 258 I HN 0.164 nan 8.210 nan 0.000 0.455 259 V N 6.875 126.780 119.914 -0.015 0.000 2.656 259 V HA 0.491 4.611 4.120 -0.000 0.000 0.307 259 V C -0.511 175.497 176.094 -0.144 0.000 1.051 259 V CA -0.645 61.591 62.300 -0.106 0.000 0.893 259 V CB 2.355 34.176 31.823 -0.004 0.000 0.999 259 V HN 0.365 nan 8.190 nan 0.000 0.426 260 V N 6.058 125.823 119.914 -0.249 0.000 2.588 260 V HA 0.602 4.722 4.120 -0.000 0.000 0.304 260 V C -0.633 175.277 176.094 -0.306 0.000 1.042 260 V CA -0.376 61.763 62.300 -0.269 0.000 0.877 260 V CB 1.973 33.686 31.823 -0.184 0.000 0.996 260 V HN 0.712 nan 8.190 nan 0.000 0.425 261 I N 5.047 125.390 120.570 -0.379 0.000 2.534 261 I HA 0.540 4.710 4.170 -0.000 0.000 0.288 261 I C -1.448 174.386 176.117 -0.472 0.000 1.077 261 I CA -0.482 60.675 61.300 -0.239 0.000 1.051 261 I CB 2.044 40.020 38.000 -0.040 0.000 1.234 261 I HN 0.503 nan 8.210 nan 0.000 0.425 262 Y N 2.997 123.127 120.300 -0.284 0.000 2.512 262 Y HA 0.645 5.195 4.550 -0.000 0.000 0.348 262 Y C 0.165 175.810 175.900 -0.425 0.000 0.990 262 Y CA -0.725 57.135 58.100 -0.400 0.000 1.033 262 Y CB 2.648 40.682 38.460 -0.709 0.000 1.259 262 Y HN 0.426 nan 8.280 nan 0.000 0.461 263 T N 0.862 115.469 114.554 0.089 0.000 2.923 263 T HA 0.628 4.978 4.350 -0.000 0.000 0.311 263 T C -1.431 173.455 174.700 0.310 0.000 1.183 263 T CA -0.342 61.882 62.100 0.207 0.000 1.020 263 T CB 1.776 70.727 68.868 0.139 0.000 1.165 263 T HN 0.703 nan 8.240 nan 0.000 0.482 264 T N 0.947 115.714 114.554 0.355 0.000 2.889 264 T HA 0.608 4.958 4.350 -0.000 0.000 0.315 264 T C 0.736 175.530 174.700 0.156 0.000 1.291 264 T CA 0.963 63.203 62.100 0.234 0.000 1.028 264 T CB 0.851 69.857 68.868 0.230 0.000 1.235 264 T HN 1.803 nan 8.240 nan 0.000 0.491 265 G N 1.790 110.651 108.800 0.102 0.000 2.232 265 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.226 265 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.226 265 G C 0.477 175.417 174.900 0.065 0.000 0.996 265 G CA 0.536 45.679 45.100 0.071 0.000 0.626 265 G HN 1.193 nan 8.290 nan 0.000 0.509 266 S N -0.236 115.509 115.700 0.075 0.000 2.593 266 S HA 0.503 4.973 4.470 -0.000 0.000 0.269 266 S C 1.088 175.717 174.600 0.048 0.000 1.334 266 S CA 0.804 59.040 58.200 0.060 0.000 1.015 266 S CB 1.163 64.400 63.200 0.062 0.000 0.912 266 S HN 0.419 nan 8.310 nan 0.000 0.541 267 Q N 1.134 120.958 119.800 0.040 0.000 2.194 267 Q HA 0.351 4.691 4.340 -0.000 0.000 0.214 267 Q C 0.318 176.337 176.000 0.030 0.000 0.838 267 Q CA -0.348 55.475 55.803 0.034 0.000 0.972 267 Q CB 0.807 29.562 28.738 0.029 0.000 1.131 267 Q HN 0.766 nan 8.270 nan 0.000 0.498 268 A N 1.076 123.915 122.820 0.032 0.000 2.346 268 A HA 0.312 4.632 4.320 -0.000 0.000 0.252 268 A C 0.677 178.277 177.584 0.027 0.000 1.089 268 A CA -0.148 51.905 52.037 0.026 0.000 0.797 268 A CB 0.177 19.192 19.000 0.026 0.000 1.047 268 A HN 0.291 nan 8.150 nan 0.000 0.494 269 T N -1.062 113.505 114.554 0.022 0.000 2.766 269 T HA 0.248 4.598 4.350 -0.000 0.000 0.295 269 T C 1.068 175.781 174.700 0.023 0.000 1.024 269 T CA 0.501 62.614 62.100 0.022 0.000 1.018 269 T CB 0.296 69.175 68.868 0.018 0.000 1.002 269 T HN 0.628 nan 8.240 nan 0.000 0.532 270 M N 0.679 120.293 119.600 0.023 0.000 2.159 270 M HA -0.055 4.425 4.480 -0.000 0.000 0.263 270 M C 1.548 177.856 176.300 0.014 0.000 1.063 270 M CA 1.709 57.021 55.300 0.021 0.000 1.110 270 M CB -1.131 31.483 32.600 0.022 0.000 1.374 270 M HN 0.714 nan 8.290 nan 0.000 0.411 271 D N -0.208 120.199 120.400 0.012 0.000 2.117 271 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 271 D C 1.933 178.236 176.300 0.004 0.000 0.987 271 D CA 1.486 55.489 54.000 0.006 0.000 0.829 271 D CB -0.251 40.552 40.800 0.005 0.000 0.961 271 D HN 0.459 nan 8.370 nan 0.000 0.460 272 E N 1.141 121.346 120.200 0.007 0.000 2.051 272 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 272 E C 2.091 178.695 176.600 0.007 0.000 0.991 272 E CA 1.087 57.490 56.400 0.006 0.000 0.799 272 E CB -0.007 29.699 29.700 0.010 0.000 0.748 272 E HN 0.151 nan 8.360 nan 0.000 0.449 273 R N -0.016 120.492 120.500 0.013 0.000 2.073 273 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 273 R C 2.141 178.446 176.300 0.007 0.000 1.134 273 R CA 1.434 57.544 56.100 0.017 0.000 0.952 273 R CB -0.410 29.907 30.300 0.027 0.000 0.850 273 R HN 0.196 nan 8.270 nan 0.000 0.433 274 N N 0.663 119.365 118.700 0.003 0.000 2.104 274 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 274 N C 1.714 177.217 175.510 -0.011 0.000 1.024 274 N CA 1.351 54.398 53.050 -0.006 0.000 0.853 274 N CB -0.293 38.190 38.487 -0.007 0.000 1.008 274 N HN 0.174 nan 8.380 nan 0.000 0.424 275 R N 1.039 121.533 120.500 -0.010 0.000 2.080 275 R HA -0.103 4.237 4.340 -0.000 0.000 0.236 275 R C 1.873 178.161 176.300 -0.020 0.000 1.137 275 R CA 1.489 57.580 56.100 -0.015 0.000 0.943 275 R CB -0.329 29.963 30.300 -0.012 0.000 0.846 275 R HN 0.135 nan 8.270 nan 0.000 0.431 276 Q N 0.429 120.220 119.800 -0.016 0.000 2.096 276 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 276 Q C 2.327 178.309 176.000 -0.030 0.000 0.982 276 Q CA 1.909 57.697 55.803 -0.024 0.000 0.850 276 Q CB -0.281 28.447 28.738 -0.017 0.000 0.901 276 Q HN 0.509 nan 8.270 nan 0.000 0.422 277 I N 0.492 121.050 120.570 -0.020 0.000 2.226 277 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 277 I C 2.298 178.403 176.117 -0.020 0.000 1.100 277 I CA 1.008 62.297 61.300 -0.018 0.000 1.374 277 I CB -0.397 37.594 38.000 -0.014 0.000 1.057 277 I HN 0.070 nan 8.210 nan 0.000 0.413 278 A N 0.294 123.099 122.820 -0.024 0.000 1.933 278 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 278 A C 2.208 179.771 177.584 -0.034 0.000 1.175 278 A CA 1.663 53.683 52.037 -0.030 0.000 0.628 278 A CB -0.534 18.446 19.000 -0.033 0.000 0.814 278 A HN 0.445 nan 8.150 nan 0.000 0.444 279 E N -0.494 119.684 120.200 -0.037 0.000 2.106 279 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 279 E C 1.828 178.399 176.600 -0.048 0.000 0.984 279 E CA 0.967 57.342 56.400 -0.042 0.000 0.806 279 E CB -0.225 29.449 29.700 -0.043 0.000 0.750 279 E HN 0.709 nan 8.360 nan 0.000 0.458 280 I N 0.688 121.221 120.570 -0.060 0.000 2.252 280 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 280 I C 2.506 178.610 176.117 -0.021 0.000 1.102 280 I CA 1.103 62.348 61.300 -0.092 0.000 1.385 280 I CB -0.404 37.520 38.000 -0.126 0.000 1.064 280 I HN 0.153 nan 8.210 nan 0.000 0.414 281 G N 0.428 109.232 108.800 0.006 0.000 2.422 281 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 281 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 281 G C 1.859 176.762 174.900 0.005 0.000 1.146 281 G CA 0.779 45.898 45.100 0.033 0.000 0.769 281 G HN 0.483 nan 8.290 nan 0.000 0.547 282 A N 0.612 123.416 122.820 -0.027 0.000 1.933 282 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 282 A C 2.636 180.211 177.584 -0.016 0.000 1.175 282 A CA 2.299 54.306 52.037 -0.051 0.000 0.628 282 A CB -0.762 18.205 19.000 -0.055 0.000 0.814 282 A HN 0.445 nan 8.150 nan 0.000 0.444 283 S N -0.517 115.198 115.700 0.025 0.000 2.368 283 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 283 S C 2.002 176.718 174.600 0.193 0.000 1.029 283 S CA 1.283 59.552 58.200 0.116 0.000 0.988 283 S CB -0.441 62.791 63.200 0.054 0.000 0.838 283 S HN 0.502 nan 8.310 nan 0.000 0.462 284 L N 1.230 122.547 121.223 0.157 0.000 2.043 284 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 284 L C 2.076 179.153 176.870 0.346 0.000 1.075 284 L CA 2.063 57.057 54.840 0.257 0.000 0.752 284 L CB -1.086 41.145 42.059 0.287 0.000 0.891 284 L HN 0.453 nan 8.230 nan 0.000 0.432 285 I N -0.004 120.680 120.570 0.189 0.000 2.233 285 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 285 I C 2.675 178.823 176.117 0.052 0.000 1.093 285 I CA 1.126 62.468 61.300 0.070 0.000 1.380 285 I CB -0.343 37.476 38.000 -0.301 0.000 1.067 285 I HN 0.260 nan 8.210 nan 0.000 0.413 286 K N 0.838 121.201 120.400 -0.062 0.000 2.044 286 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 286 K C 1.060 177.468 176.600 -0.320 0.000 1.049 286 K CA 1.879 58.023 56.287 -0.238 0.000 0.927 286 K CB -0.162 32.107 32.500 -0.384 0.000 0.713 286 K HN 0.426 nan 8.250 nan 0.000 0.443 287 H N -0.914 118.155 119.070 -0.001 0.000 2.605 287 H HA 0.071 4.627 4.556 -0.000 0.000 0.308 287 H C -0.042 175.377 175.328 0.151 0.000 1.080 287 H CA -0.611 55.403 56.048 -0.057 0.000 1.119 287 H CB -0.242 29.276 29.762 -0.407 0.000 1.479 287 H HN 0.272 nan 8.280 nan 0.000 0.537 288 W N 0.000 121.371 121.300 0.118 0.000 2.388 288 W HA 0.000 4.660 4.660 0.000 0.000 0.303 288 W CA 0.000 57.458 57.345 0.189 0.000 1.226 288 W CB 0.000 29.639 29.460 0.298 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535