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 1bt5_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 QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGXERGSRG 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 0.000 175.255 175.328 -0.122 0.000 0.993 26 H CA 0.000 55.996 56.048 -0.087 0.000 1.023 26 H CB 0.000 29.663 29.762 -0.165 0.000 1.292 27 P HA -0.138 nan 4.420 nan 0.000 0.219 27 P C 1.009 178.326 177.300 0.029 0.000 1.146 27 P CA 1.014 64.095 63.100 -0.032 0.000 0.808 27 P CB 0.471 32.105 31.700 -0.109 0.000 0.779 28 E N -0.539 119.743 120.200 0.136 0.000 2.204 28 E HA -0.081 4.275 4.350 0.010 0.000 0.194 28 E C 1.797 178.338 176.600 -0.099 0.000 0.989 28 E CA 1.182 57.521 56.400 -0.102 0.000 0.824 28 E CB -0.829 28.620 29.700 -0.419 0.000 0.756 28 E HN 0.311 nan 8.360 nan 0.000 0.477 29 T N 1.494 116.003 114.554 -0.075 0.000 2.942 29 T HA 0.017 4.372 4.350 0.010 0.000 0.265 29 T C 2.038 176.642 174.700 -0.160 0.000 1.062 29 T CA 0.334 62.393 62.100 -0.068 0.000 1.139 29 T CB -0.011 68.865 68.868 0.013 0.000 0.883 29 T HN 0.101 nan 8.240 nan 0.000 0.468 30 L N 0.780 121.931 121.223 -0.120 0.000 2.141 30 L HA -0.056 4.290 4.340 0.010 0.000 0.209 30 L C 2.563 179.299 176.870 -0.224 0.000 1.094 30 L CA 0.651 55.378 54.840 -0.188 0.000 0.763 30 L CB -0.655 41.331 42.059 -0.122 0.000 0.908 30 L HN 0.155 nan 8.230 nan 0.000 0.437 31 V N 0.329 120.153 119.914 -0.149 0.000 2.287 31 V HA -0.313 3.812 4.120 0.010 0.000 0.248 31 V C 2.605 178.617 176.094 -0.137 0.000 1.053 31 V CA 2.070 64.293 62.300 -0.127 0.000 1.027 31 V CB -0.435 31.342 31.823 -0.076 0.000 0.646 31 V HN 0.391 nan 8.190 nan 0.000 0.447 32 K N 0.182 120.502 120.400 -0.135 0.000 2.057 32 K HA -0.096 4.230 4.320 0.010 0.000 0.206 32 K C 1.857 178.359 176.600 -0.163 0.000 1.050 32 K CA 1.599 57.810 56.287 -0.127 0.000 0.935 32 K CB -0.638 31.796 32.500 -0.111 0.000 0.715 32 K HN 0.262 nan 8.250 nan 0.000 0.439 33 V N 1.398 121.163 119.914 -0.248 0.000 2.295 33 V HA -0.251 3.875 4.120 0.010 0.000 0.246 33 V C 2.114 178.078 176.094 -0.217 0.000 1.049 33 V CA 2.098 64.244 62.300 -0.258 0.000 1.024 33 V CB -0.404 31.197 31.823 -0.370 0.000 0.648 33 V HN 0.351 nan 8.190 nan 0.000 0.447 34 K N -0.228 119.966 120.400 -0.344 0.000 2.148 34 K HA -0.192 4.134 4.320 0.010 0.000 0.204 34 K C 1.925 178.451 176.600 -0.124 0.000 1.050 34 K CA 1.504 57.600 56.287 -0.317 0.000 0.942 34 K CB -0.279 31.960 32.500 -0.435 0.000 0.724 34 K HN 0.467 nan 8.250 nan 0.000 0.446 35 D N 0.988 121.325 120.400 -0.105 0.000 2.178 35 D HA -0.098 4.548 4.640 0.010 0.000 0.202 35 D C 1.723 178.007 176.300 -0.027 0.000 0.974 35 D CA 1.193 55.160 54.000 -0.055 0.000 0.841 35 D CB 0.094 40.861 40.800 -0.055 0.000 0.953 35 D HN 0.147 nan 8.370 nan 0.000 0.478 36 A N 0.436 123.237 122.820 -0.032 0.000 1.898 36 A HA -0.169 4.157 4.320 0.010 0.000 0.216 36 A C 2.192 179.800 177.584 0.040 0.000 1.181 36 A CA 1.797 53.834 52.037 0.000 0.000 0.620 36 A CB -0.833 18.162 19.000 -0.008 0.000 0.819 36 A HN 0.403 nan 8.150 nan 0.000 0.442 37 E N -0.110 120.133 120.200 0.071 0.000 2.058 37 E HA -0.298 4.058 4.350 0.010 0.000 0.194 37 E C 1.720 178.372 176.600 0.087 0.000 0.997 37 E CA 1.714 58.190 56.400 0.127 0.000 0.801 37 E CB -0.223 29.616 29.700 0.233 0.000 0.746 37 E HN 0.649 nan 8.360 nan 0.000 0.450 38 D N -0.342 120.092 120.400 0.056 0.000 2.084 38 D HA -0.199 4.447 4.640 0.010 0.000 0.194 38 D C 2.053 178.372 176.300 0.032 0.000 0.990 38 D CA 1.601 55.625 54.000 0.040 0.000 0.826 38 D CB -0.025 40.788 40.800 0.021 0.000 0.971 38 D HN 0.233 nan 8.370 nan 0.000 0.453 39 Q N -0.612 119.202 119.800 0.023 0.000 2.170 39 Q HA -0.045 4.301 4.340 0.010 0.000 0.203 39 Q C 2.223 178.240 176.000 0.028 0.000 0.976 39 Q CA 0.783 56.598 55.803 0.019 0.000 0.858 39 Q CB 0.035 28.779 28.738 0.010 0.000 0.907 39 Q HN 0.423 nan 8.270 nan 0.000 0.433 40 L N -1.060 120.187 121.223 0.039 0.000 2.509 40 L HA 0.137 4.483 4.340 0.010 0.000 0.222 40 L C 1.128 178.029 176.870 0.052 0.000 1.123 40 L CA 0.325 55.193 54.840 0.047 0.000 0.856 40 L CB -0.113 41.982 42.059 0.059 0.000 0.985 40 L HN 0.363 nan 8.230 nan 0.000 0.456 41 G N 0.843 109.675 108.800 0.054 0.000 2.249 41 G HA2 -0.155 3.811 3.960 0.010 0.000 0.273 41 G HA3 -0.155 3.811 3.960 0.010 0.000 0.273 41 G C 0.101 175.039 174.900 0.063 0.000 1.036 41 G CA 0.370 45.501 45.100 0.052 0.000 0.824 41 G HN 0.624 nan 8.290 nan 0.000 0.504 42 A N -1.180 121.690 122.820 0.084 0.000 2.610 42 A HA 0.841 5.166 4.320 0.010 0.000 0.291 42 A C 0.128 177.798 177.584 0.144 0.000 1.086 42 A CA -0.621 51.476 52.037 0.099 0.000 0.677 42 A CB 0.910 19.970 19.000 0.100 0.000 1.278 42 A HN 0.518 nan 8.150 nan 0.000 0.414 43 R N -0.119 120.477 120.500 0.160 0.000 2.623 43 R HA 0.409 4.755 4.340 0.010 0.000 0.271 43 R C -0.939 175.578 176.300 0.362 0.000 1.043 43 R CA 0.141 56.381 56.100 0.234 0.000 1.083 43 R CB 0.517 30.922 30.300 0.175 0.000 0.974 43 R HN 0.398 nan 8.270 nan 0.000 0.436 44 V N 1.596 121.719 119.914 0.349 0.000 2.588 44 V HA 0.490 4.616 4.120 0.010 0.000 0.304 44 V C 0.279 176.497 176.094 0.206 0.000 1.042 44 V CA -0.790 61.665 62.300 0.259 0.000 0.877 44 V CB 2.112 34.084 31.823 0.247 0.000 0.996 44 V HN 0.950 nan 8.190 nan 0.000 0.425 45 G N 2.779 111.476 108.800 -0.172 0.000 2.470 45 G HA2 0.638 4.604 3.960 0.010 0.000 0.320 45 G HA3 0.638 4.604 3.960 0.010 0.000 0.320 45 G C -1.894 173.027 174.900 0.034 0.000 1.245 45 G CA -0.439 44.554 45.100 -0.177 0.000 0.935 45 G HN 0.621 nan 8.290 nan 0.000 0.476 46 Y N 2.729 123.051 120.300 0.036 0.000 2.504 46 Y HA 0.732 5.285 4.550 0.005 0.000 0.344 46 Y C -1.426 174.512 175.900 0.063 0.000 1.023 46 Y CA -1.551 56.577 58.100 0.046 0.000 1.020 46 Y CB 1.956 40.488 38.460 0.120 0.000 1.282 46 Y HN 0.586 nan 8.280 nan 0.000 0.454 47 I N 5.209 125.391 120.570 -0.647 0.000 2.775 47 I HA 0.411 4.587 4.170 0.010 0.000 0.295 47 I C -2.015 173.664 176.117 -0.730 0.000 1.287 47 I CA -0.418 60.523 61.300 -0.599 0.000 1.029 47 I CB 2.344 40.212 38.000 -0.219 0.000 1.282 47 I HN 0.929 nan 8.210 nan 0.000 0.426 48 E N 6.977 126.848 120.200 -0.548 0.000 2.185 48 E HA 0.487 4.843 4.350 0.010 0.000 0.261 48 E C -2.133 174.358 176.600 -0.181 0.000 0.879 48 E CA -0.681 55.532 56.400 -0.311 0.000 0.756 48 E CB 2.121 31.703 29.700 -0.196 0.000 1.152 48 E HN 0.546 nan 8.360 nan 0.000 0.416 49 L N 4.066 125.209 121.223 -0.133 0.000 2.362 49 L HA 0.358 4.703 4.340 0.010 0.000 0.271 49 L C -0.651 176.166 176.870 -0.089 0.000 1.002 49 L CA -0.549 54.233 54.840 -0.097 0.000 0.818 49 L CB 1.812 43.830 42.059 -0.068 0.000 1.298 49 L HN 0.536 nan 8.230 nan 0.000 0.420 50 D N 3.276 123.624 120.400 -0.087 0.000 2.343 50 D HA 0.003 4.649 4.640 0.010 0.000 0.255 50 D C 0.948 177.219 176.300 -0.048 0.000 1.187 50 D CA -0.240 53.710 54.000 -0.083 0.000 0.875 50 D CB 1.361 42.111 40.800 -0.082 0.000 1.136 50 D HN 0.608 nan 8.370 nan 0.000 0.469 51 L N 5.961 127.167 121.223 -0.030 0.000 2.046 51 L HA -0.141 4.205 4.340 0.010 0.000 0.208 51 L C 1.906 178.762 176.870 -0.022 0.000 1.077 51 L CA 1.599 56.431 54.840 -0.014 0.000 0.747 51 L CB -0.738 41.323 42.059 0.003 0.000 0.896 51 L HN 0.575 nan 8.230 nan 0.000 0.432 52 N N -1.201 117.482 118.700 -0.028 0.000 2.135 52 N HA -0.176 4.569 4.740 0.010 0.000 0.186 52 N C 1.777 177.268 175.510 -0.030 0.000 1.027 52 N CA 1.699 54.731 53.050 -0.030 0.000 0.849 52 N CB 0.062 38.531 38.487 -0.031 0.000 1.002 52 N HN 0.551 nan 8.380 nan 0.000 0.425 53 S N -1.297 114.382 115.700 -0.034 0.000 2.486 53 S HA 0.240 4.716 4.470 0.010 0.000 0.220 53 S C 1.485 176.064 174.600 -0.035 0.000 1.011 53 S CA 0.896 59.075 58.200 -0.034 0.000 0.921 53 S CB 0.234 63.412 63.200 -0.037 0.000 0.785 53 S HN 0.554 nan 8.310 nan 0.000 0.517 54 G N 1.416 110.194 108.800 -0.037 0.000 2.179 54 G HA2 -0.309 3.657 3.960 0.010 0.000 0.260 54 G HA3 -0.309 3.657 3.960 0.010 0.000 0.260 54 G C -0.011 174.864 174.900 -0.042 0.000 0.977 54 G CA 0.340 45.418 45.100 -0.037 0.000 0.641 54 G HN 0.766 nan 8.290 nan 0.000 0.533 55 K N 0.735 121.107 120.400 -0.046 0.000 2.412 55 K HA 0.428 4.754 4.320 0.010 0.000 0.281 55 K C 0.635 177.202 176.600 -0.056 0.000 1.027 55 K CA -0.522 55.736 56.287 -0.048 0.000 0.989 55 K CB 0.072 32.542 32.500 -0.050 0.000 0.935 55 K HN 0.264 nan 8.250 nan 0.000 0.475 56 I N 7.027 127.568 120.570 -0.049 0.000 2.436 56 I HA -0.058 4.118 4.170 0.010 0.000 0.289 56 I C 1.085 177.169 176.117 -0.055 0.000 1.083 56 I CA -0.090 61.177 61.300 -0.055 0.000 1.372 56 I CB 0.643 38.618 38.000 -0.041 0.000 1.408 56 I HN 0.680 nan 8.210 nan 0.000 0.516 57 L N 4.775 125.954 121.223 -0.073 0.000 2.249 57 L HA 0.157 4.503 4.340 0.010 0.000 0.207 57 L C 0.538 177.392 176.870 -0.027 0.000 1.090 57 L CA 0.829 55.632 54.840 -0.063 0.000 0.802 57 L CB -0.088 41.913 42.059 -0.096 0.000 0.947 57 L HN 0.578 nan 8.230 nan 0.000 0.453 58 E N -0.912 119.275 120.200 -0.021 0.000 2.390 58 E HA 0.454 4.810 4.350 0.010 0.000 0.280 58 E C -1.298 175.326 176.600 0.040 0.000 0.992 58 E CA -0.355 56.080 56.400 0.058 0.000 0.790 58 E CB 2.022 31.823 29.700 0.169 0.000 1.248 58 E HN 0.037 nan 8.360 nan 0.000 0.447 59 S N 1.279 117.071 115.700 0.154 0.000 2.588 59 S HA 0.808 5.284 4.470 0.010 0.000 0.269 59 S C -1.737 173.091 174.600 0.379 0.000 1.157 59 S CA -0.843 57.464 58.200 0.178 0.000 0.824 59 S CB 1.166 64.413 63.200 0.079 0.000 1.126 59 S HN 0.427 nan 8.310 nan 0.000 0.464 60 F N 1.908 121.973 119.950 0.193 0.000 2.787 60 F HA 0.582 5.117 4.527 0.012 0.000 0.340 60 F C 0.228 176.132 175.800 0.174 0.000 1.232 60 F CA -0.624 57.481 58.000 0.174 0.000 1.051 60 F CB 1.298 40.406 39.000 0.180 0.000 1.330 60 F HN 0.943 nan 8.300 nan 0.000 0.522 61 R N 4.080 124.397 120.500 -0.306 0.000 3.336 61 R HA -0.141 4.204 4.340 0.010 0.000 0.260 61 R C -2.128 174.193 176.300 0.036 0.000 1.032 61 R CA 0.684 56.658 56.100 -0.210 0.000 0.693 61 R CB -1.241 28.891 30.300 -0.280 0.000 1.134 61 R HN 0.493 nan 8.270 nan 0.000 0.433 62 P HA -0.153 nan 4.420 nan 0.000 0.221 62 P C 0.215 177.562 177.300 0.079 0.000 1.150 62 P CA 1.270 64.414 63.100 0.073 0.000 0.800 62 P CB 0.242 31.971 31.700 0.048 0.000 0.787 63 E N -0.268 119.964 120.200 0.054 0.000 2.585 63 E HA 0.149 4.505 4.350 0.010 0.000 0.206 63 E C 0.002 176.617 176.600 0.025 0.000 1.007 63 E CA -0.154 56.269 56.400 0.038 0.000 1.028 63 E CB 0.289 29.998 29.700 0.015 0.000 1.087 63 E HN 0.443 nan 8.360 nan 0.000 0.455 64 E N 0.917 121.149 120.200 0.055 0.000 2.222 64 E HA 0.382 4.738 4.350 0.010 0.000 0.272 64 E C -0.244 176.328 176.600 -0.046 0.000 0.982 64 E CA -0.717 55.656 56.400 -0.044 0.000 0.842 64 E CB 1.745 31.364 29.700 -0.136 0.000 1.144 64 E HN -0.029 nan 8.360 nan 0.000 0.397 65 R N 1.337 121.713 120.500 -0.206 0.000 2.410 65 R HA 0.467 4.813 4.340 0.010 0.000 0.288 65 R C -0.915 175.127 176.300 -0.431 0.000 1.051 65 R CA -0.124 55.871 56.100 -0.176 0.000 1.021 65 R CB 0.595 30.814 30.300 -0.135 0.000 1.032 65 R HN 0.325 nan 8.270 nan 0.000 0.481 66 F N 1.838 121.680 119.950 -0.181 0.000 2.613 66 F HA 0.365 4.898 4.527 0.010 0.000 0.310 66 F C -2.155 173.451 175.800 -0.323 0.000 1.085 66 F CA -2.769 55.091 58.000 -0.233 0.000 0.945 66 F CB 1.920 40.734 39.000 -0.310 0.000 1.298 66 F HN 0.319 nan 8.300 nan 0.000 0.455 67 P HA 0.231 nan 4.420 nan 0.000 0.271 67 P C 0.420 177.639 177.300 -0.133 0.000 1.220 67 P CA 0.040 63.103 63.100 -0.060 0.000 0.768 67 P CB 0.640 32.348 31.700 0.013 0.000 0.848 68 M N 2.011 121.562 119.600 -0.082 0.000 2.200 68 M HA -0.073 4.413 4.480 0.010 0.000 0.265 68 M C 0.886 177.313 176.300 0.212 0.000 1.066 68 M CA 1.361 56.686 55.300 0.042 0.000 1.127 68 M CB -0.459 32.221 32.600 0.132 0.000 1.379 68 M HN 0.438 nan 8.290 nan 0.000 0.420 69 M N -1.596 118.104 119.600 0.167 0.000 7.319 69 M HA -0.348 4.138 4.480 0.010 0.000 0.104 69 M C 1.120 177.595 176.300 0.292 0.000 0.480 69 M CA 1.238 56.654 55.300 0.194 0.000 1.311 69 M CB -1.366 31.331 32.600 0.161 0.000 0.421 69 M HN 0.064 nan 8.290 nan 0.000 0.175 70 S N -0.268 115.548 115.700 0.193 0.000 2.469 70 S HA -0.121 4.354 4.470 0.010 0.000 0.238 70 S C 1.630 176.255 174.600 0.042 0.000 0.998 70 S CA 1.702 59.968 58.200 0.110 0.000 0.957 70 S CB -0.836 62.373 63.200 0.015 0.000 0.764 70 S HN 0.828 nan 8.310 nan 0.000 0.514 71 T N 0.868 115.507 114.554 0.141 0.000 2.929 71 T HA -0.157 4.199 4.350 0.010 0.000 0.271 71 T C 1.555 176.323 174.700 0.113 0.000 1.085 71 T CA 1.127 63.301 62.100 0.123 0.000 1.125 71 T CB -0.892 68.109 68.868 0.221 0.000 0.874 71 T HN 0.578 nan 8.240 nan 0.000 0.494 72 F N 1.939 121.932 119.950 0.071 0.000 2.333 72 F HA 0.234 4.766 4.527 0.009 0.000 0.300 72 F C 1.923 177.735 175.800 0.019 0.000 1.083 72 F CA 0.323 58.350 58.000 0.045 0.000 1.395 72 F CB -0.528 38.480 39.000 0.014 0.000 1.056 72 F HN 0.048 nan 8.300 nan 0.000 0.529 73 K N 0.855 120.685 120.400 -0.949 0.000 2.211 73 K HA -0.092 4.234 4.320 0.010 0.000 0.204 73 K C 2.031 178.416 176.600 -0.359 0.000 1.047 73 K CA 1.369 57.138 56.287 -0.863 0.000 0.935 73 K CB -0.396 31.701 32.500 -0.671 0.000 0.728 73 K HN 0.303 nan 8.250 nan 0.000 0.452 74 V N 1.667 121.478 119.914 -0.171 0.000 2.427 74 V HA -0.194 3.932 4.120 0.010 0.000 0.248 74 V C 2.041 178.141 176.094 0.010 0.000 1.051 74 V CA 1.450 63.729 62.300 -0.036 0.000 1.048 74 V CB -0.374 31.465 31.823 0.026 0.000 0.666 74 V HN 0.283 nan 8.190 nan 0.000 0.456 75 L N -0.715 120.529 121.223 0.034 0.000 2.109 75 L HA -0.121 4.224 4.340 0.010 0.000 0.207 75 L C 2.461 179.356 176.870 0.041 0.000 1.086 75 L CA 1.010 55.917 54.840 0.111 0.000 0.760 75 L CB -0.693 41.481 42.059 0.192 0.000 0.910 75 L HN 0.355 nan 8.230 nan 0.000 0.437 76 L N 0.064 121.277 121.223 -0.017 0.000 2.017 76 L HA -0.199 4.147 4.340 0.010 0.000 0.208 76 L C 2.444 179.242 176.870 -0.119 0.000 1.073 76 L CA 1.881 56.683 54.840 -0.062 0.000 0.745 76 L CB -0.749 41.243 42.059 -0.111 0.000 0.894 76 L HN 0.211 nan 8.230 nan 0.000 0.432 77 c N 0.417 118.953 118.600 -0.107 0.000 2.432 77 c HA 0.052 4.628 4.570 0.010 0.000 0.282 77 c C 2.730 176.830 174.090 0.016 0.000 1.388 77 c CA 0.399 56.700 56.329 -0.046 0.000 1.777 77 c CB -1.967 40.516 42.510 -0.045 0.000 1.882 77 c HN 0.788 nan 8.230 nan 0.000 0.520 78 G N 0.533 109.329 108.800 -0.005 0.000 2.402 78 G HA2 -0.010 3.956 3.960 0.010 0.000 0.216 78 G HA3 -0.010 3.956 3.960 0.010 0.000 0.216 78 G C 1.867 176.613 174.900 -0.257 0.000 1.162 78 G CA 0.917 46.020 45.100 0.005 0.000 0.777 78 G HN 0.577 nan 8.290 nan 0.000 0.539 79 A N 0.093 122.568 122.820 -0.574 0.000 1.930 79 A HA 0.131 4.456 4.320 0.010 0.000 0.217 79 A C 2.575 179.889 177.584 -0.451 0.000 1.175 79 A CA 1.682 53.085 52.037 -1.056 0.000 0.627 79 A CB -0.483 17.948 19.000 -0.948 0.000 0.815 79 A HN 0.238 nan 8.150 nan 0.000 0.443 80 V N 0.017 119.795 119.914 -0.227 0.000 2.307 80 V HA -0.232 3.893 4.120 0.010 0.000 0.245 80 V C 2.540 178.610 176.094 -0.041 0.000 1.045 80 V CA 1.884 64.124 62.300 -0.099 0.000 1.024 80 V CB -0.747 31.044 31.823 -0.052 0.000 0.651 80 V HN 0.567 nan 8.190 nan 0.000 0.449 81 L N -0.072 121.147 121.223 -0.006 0.000 2.083 81 L HA -0.169 4.177 4.340 0.010 0.000 0.209 81 L C 2.709 179.591 176.870 0.019 0.000 1.083 81 L CA 1.788 56.651 54.840 0.038 0.000 0.752 81 L CB -0.653 41.450 42.059 0.072 0.000 0.899 81 L HN 0.374 nan 8.230 nan 0.000 0.433 82 S N -0.144 115.552 115.700 -0.007 0.000 2.382 82 S HA -0.188 4.287 4.470 0.010 0.000 0.228 82 S C 2.152 176.776 174.600 0.041 0.000 1.027 82 S CA 1.304 59.539 58.200 0.058 0.000 0.991 82 S CB -0.067 63.224 63.200 0.152 0.000 0.823 82 S HN 0.334 nan 8.310 nan 0.000 0.469 83 R N 0.152 120.649 120.500 -0.006 0.000 2.092 83 R HA 0.121 4.466 4.340 0.010 0.000 0.231 83 R C 2.281 178.593 176.300 0.021 0.000 1.119 83 R CA 1.577 57.683 56.100 0.010 0.000 0.970 83 R CB -0.377 29.916 30.300 -0.010 0.000 0.864 83 R HN 0.464 nan 8.270 nan 0.000 0.440 84 I N 0.942 121.525 120.570 0.021 0.000 2.226 84 I HA -0.272 3.904 4.170 0.010 0.000 0.245 84 I C 1.425 177.559 176.117 0.028 0.000 1.100 84 I CA 1.214 62.531 61.300 0.028 0.000 1.374 84 I CB -0.284 37.737 38.000 0.036 0.000 1.057 84 I HN 0.108 nan 8.210 nan 0.000 0.413 85 D N 1.165 121.584 120.400 0.032 0.000 2.144 85 D HA -0.114 4.532 4.640 0.010 0.000 0.199 85 D C 2.047 178.367 176.300 0.034 0.000 0.984 85 D CA 1.436 55.455 54.000 0.032 0.000 0.834 85 D CB -0.093 40.732 40.800 0.042 0.000 0.955 85 D HN 0.337 nan 8.370 nan 0.000 0.465 86 A N -0.432 122.412 122.820 0.039 0.000 2.238 86 A HA 0.403 4.729 4.320 0.010 0.000 0.208 86 A C 1.757 179.360 177.584 0.032 0.000 1.177 86 A CA 1.022 53.082 52.037 0.039 0.000 0.804 86 A CB -0.323 18.706 19.000 0.048 0.000 0.823 86 A HN 0.244 nan 8.150 nan 0.000 0.482 87 G N -1.047 107.770 108.800 0.028 0.000 2.162 87 G HA2 -0.340 3.626 3.960 0.010 0.000 0.260 87 G HA3 -0.340 3.626 3.960 0.010 0.000 0.260 87 G C 0.655 175.570 174.900 0.026 0.000 0.976 87 G CA 0.714 45.829 45.100 0.025 0.000 0.655 87 G HN 0.585 nan 8.290 nan 0.000 0.533 88 Q N -0.687 119.129 119.800 0.027 0.000 2.425 88 Q HA 0.362 4.708 4.340 0.010 0.000 0.204 88 Q C 0.806 176.821 176.000 0.025 0.000 0.933 88 Q CA 1.139 56.958 55.803 0.027 0.000 0.939 88 Q CB 0.459 29.214 28.738 0.028 0.000 1.044 88 Q HN 0.590 nan 8.270 nan 0.000 0.513 89 E N -0.348 119.866 120.200 0.024 0.000 2.430 89 E HA 0.268 4.624 4.350 0.010 0.000 0.279 89 E C -1.830 174.787 176.600 0.028 0.000 1.003 89 E CA -0.534 55.880 56.400 0.025 0.000 0.801 89 E CB 1.356 31.068 29.700 0.020 0.000 1.313 89 E HN -0.154 nan 8.360 nan 0.000 0.459 90 Q N 1.606 121.424 119.800 0.031 0.000 2.372 90 Q HA 0.460 4.805 4.340 0.010 0.000 0.273 90 Q C 0.250 176.275 176.000 0.042 0.000 1.078 90 Q CA -0.436 55.387 55.803 0.033 0.000 0.806 90 Q CB 1.950 30.706 28.738 0.029 0.000 1.332 90 Q HN 0.620 nan 8.270 nan 0.000 0.435 91 L N 0.433 121.688 121.223 0.052 0.000 2.083 91 L HA -0.092 4.254 4.340 0.010 0.000 0.209 91 L C 1.605 178.510 176.870 0.057 0.000 1.083 91 L CA 1.688 56.572 54.840 0.075 0.000 0.752 91 L CB -0.114 41.998 42.059 0.087 0.000 0.899 91 L HN 0.944 nan 8.230 nan 0.000 0.433 92 G N -0.897 107.927 108.800 0.040 0.000 2.985 92 G HA2 -0.057 3.909 3.960 0.010 0.000 0.209 92 G HA3 -0.057 3.909 3.960 0.010 0.000 0.209 92 G C 0.793 175.705 174.900 0.020 0.000 1.165 92 G CA -0.464 44.654 45.100 0.029 0.000 0.776 92 G HN 0.150 nan 8.290 nan 0.000 0.541 93 R N 0.737 121.250 120.500 0.022 0.000 2.585 93 R HA 0.184 4.530 4.340 0.010 0.000 0.275 93 R C 0.200 176.500 176.300 0.000 0.000 1.018 93 R CA -0.309 55.802 56.100 0.019 0.000 1.072 93 R CB 0.306 30.622 30.300 0.025 0.000 0.953 93 R HN 0.172 nan 8.270 nan 0.000 0.419 94 R N 4.539 125.033 120.500 -0.010 0.000 2.368 94 R HA 0.337 4.683 4.340 0.010 0.000 0.302 94 R C -0.813 175.427 176.300 -0.100 0.000 1.002 94 R CA -0.456 55.596 56.100 -0.080 0.000 0.929 94 R CB 0.806 31.034 30.300 -0.120 0.000 1.073 94 R HN 0.563 nan 8.270 nan 0.000 0.464 95 I N 3.948 124.443 120.570 -0.125 0.000 2.406 95 I HA 0.250 4.426 4.170 0.010 0.000 0.290 95 I C -0.733 175.334 176.117 -0.082 0.000 0.999 95 I CA -0.882 60.402 61.300 -0.028 0.000 1.124 95 I CB 1.728 39.765 38.000 0.061 0.000 1.289 95 I HN 0.682 nan 8.210 nan 0.000 0.441 96 H N 5.778 124.912 119.070 0.107 0.000 2.467 96 H HA 0.505 5.067 4.556 0.010 0.000 0.326 96 H C -0.967 174.425 175.328 0.108 0.000 1.094 96 H CA -0.289 55.777 56.048 0.031 0.000 1.253 96 H CB 0.922 30.674 29.762 -0.017 0.000 1.439 96 H HN 0.473 nan 8.280 nan 0.000 0.479 97 Y N -0.061 120.309 120.300 0.117 0.000 2.669 97 Y HA 0.767 5.323 4.550 0.010 0.000 0.335 97 Y C -0.478 175.460 175.900 0.065 0.000 1.116 97 Y CA -1.228 56.915 58.100 0.072 0.000 1.081 97 Y CB 1.097 39.584 38.460 0.045 0.000 1.297 97 Y HN 0.650 nan 8.280 nan 0.000 0.484 98 S N -0.740 115.080 115.700 0.200 0.000 2.806 98 S HA 0.262 4.738 4.470 0.010 0.000 0.306 98 S C 0.468 175.160 174.600 0.153 0.000 1.167 98 S CA -0.447 57.806 58.200 0.089 0.000 0.847 98 S CB 1.685 64.912 63.200 0.045 0.000 1.216 98 S HN 0.903 nan 8.310 nan 0.000 0.532 99 Q N 0.715 120.563 119.800 0.081 0.000 2.112 99 Q HA -0.176 4.170 4.340 0.010 0.000 0.206 99 Q C 1.553 177.591 176.000 0.062 0.000 0.987 99 Q CA 2.301 58.146 55.803 0.069 0.000 0.858 99 Q CB -0.397 28.362 28.738 0.034 0.000 0.905 99 Q HN 0.693 nan 8.270 nan 0.000 0.420 100 N N 0.642 119.371 118.700 0.050 0.000 2.205 100 N HA -0.163 4.583 4.740 0.010 0.000 0.186 100 N C 0.884 176.412 175.510 0.030 0.000 1.015 100 N CA 1.476 54.543 53.050 0.029 0.000 0.862 100 N CB -0.217 38.282 38.487 0.020 0.000 0.986 100 N HN 0.404 nan 8.380 nan 0.000 0.429 101 D N 0.635 121.073 120.400 0.065 0.000 2.289 101 D HA 0.038 4.684 4.640 0.010 0.000 0.207 101 D C 0.620 176.938 176.300 0.030 0.000 0.966 101 D CA 0.081 54.110 54.000 0.048 0.000 0.868 101 D CB 0.429 41.288 40.800 0.099 0.000 0.943 101 D HN 0.217 nan 8.370 nan 0.000 0.514 102 L N 2.036 123.292 121.223 0.055 0.000 2.462 102 L HA 0.069 4.415 4.340 0.010 0.000 0.272 102 L C 0.594 177.472 176.870 0.013 0.000 1.166 102 L CA -0.287 54.574 54.840 0.035 0.000 0.880 102 L CB 0.863 42.958 42.059 0.060 0.000 1.142 102 L HN -0.162 nan 8.230 nan 0.000 0.473 103 V N 0.361 120.281 119.914 0.009 0.000 3.204 103 V HA 0.511 4.637 4.120 0.010 0.000 0.316 103 V C -0.085 175.999 176.094 -0.017 0.000 1.160 103 V CA -1.088 61.215 62.300 0.004 0.000 1.044 103 V CB 1.604 33.445 31.823 0.029 0.000 1.136 103 V HN 0.837 nan 8.190 nan 0.000 0.455 104 E N -0.203 119.964 120.200 -0.056 0.000 2.418 104 E HA 0.109 4.465 4.350 0.010 0.000 0.261 104 E C -1.118 175.426 176.600 -0.093 0.000 1.070 104 E CA -0.260 56.023 56.400 -0.196 0.000 0.931 104 E CB -0.141 29.353 29.700 -0.343 0.000 0.954 104 E HN 0.880 nan 8.360 nan 0.000 0.439 105 Y N 0.339 120.653 120.300 0.023 0.000 3.018 105 Y HA -0.191 4.366 4.550 0.010 0.000 0.181 105 Y C -0.670 175.239 175.900 0.014 0.000 1.542 105 Y CA 0.826 58.938 58.100 0.020 0.000 0.975 105 Y CB -2.111 36.363 38.460 0.024 0.000 1.379 105 Y HN 0.495 nan 8.280 nan 0.000 0.423 106 S N 0.779 116.548 115.700 0.115 0.000 2.300 106 S HA 0.223 4.698 4.470 0.010 0.000 0.172 106 S C -1.334 173.308 174.600 0.071 0.000 1.484 106 S CA -0.550 57.694 58.200 0.073 0.000 1.265 106 S CB 1.205 64.428 63.200 0.039 0.000 1.313 106 S HN 0.304 nan 8.310 nan 0.000 0.387 107 P HA 0.001 nan 4.420 nan 0.000 0.225 107 P C 1.177 178.522 177.300 0.075 0.000 1.156 107 P CA 0.610 63.753 63.100 0.071 0.000 0.787 107 P CB 0.151 31.893 31.700 0.070 0.000 0.802 108 V N 0.754 120.716 119.914 0.080 0.000 2.374 108 V HA -0.119 4.007 4.120 0.010 0.000 0.241 108 V C 2.853 179.074 176.094 0.211 0.000 1.034 108 V CA 2.440 64.815 62.300 0.125 0.000 1.037 108 V CB -2.020 29.847 31.823 0.073 0.000 0.682 108 V HN 0.198 nan 8.190 nan 0.000 0.463 109 T N -1.375 113.259 114.554 0.133 0.000 2.833 109 T HA -0.247 4.109 4.350 0.010 0.000 0.269 109 T C 1.627 176.495 174.700 0.280 0.000 1.054 109 T CA 1.724 63.932 62.100 0.180 0.000 1.135 109 T CB -0.436 68.376 68.868 -0.094 0.000 0.869 109 T HN 0.500 nan 8.240 nan 0.000 0.466 110 E N 0.669 120.969 120.200 0.166 0.000 2.265 110 E HA -0.095 4.261 4.350 0.010 0.000 0.196 110 E C 1.612 178.266 176.600 0.090 0.000 0.996 110 E CA 0.655 57.133 56.400 0.131 0.000 0.832 110 E CB 0.112 29.856 29.700 0.073 0.000 0.756 110 E HN 0.311 nan 8.360 nan 0.000 0.491 111 K N -0.303 120.134 120.400 0.062 0.000 2.404 111 K HA 0.063 4.389 4.320 0.010 0.000 0.194 111 K C 0.337 176.734 176.600 -0.338 0.000 1.023 111 K CA 0.433 56.643 56.287 -0.129 0.000 1.094 111 K CB 0.407 32.787 32.500 -0.200 0.000 0.841 111 K HN 0.243 nan 8.250 nan 0.000 0.523 112 H N 0.165 119.289 119.070 0.090 0.000 2.549 112 H HA 0.234 4.796 4.556 0.010 0.000 0.253 112 H C 1.269 176.526 175.328 -0.118 0.000 1.170 112 H CA -0.139 55.931 56.048 0.036 0.000 0.943 112 H CB 0.335 30.157 29.762 0.100 0.000 1.849 112 H HN -0.052 nan 8.280 nan 0.000 0.603 113 L N -0.061 121.121 121.223 -0.068 0.000 2.131 113 L HA -0.131 4.215 4.340 0.010 0.000 0.210 113 L C 2.196 178.950 176.870 -0.193 0.000 1.092 113 L CA 1.277 55.983 54.840 -0.224 0.000 0.759 113 L CB -0.283 41.730 42.059 -0.076 0.000 0.903 113 L HN 0.197 nan 8.230 nan 0.000 0.435 114 T N -1.233 113.266 114.554 -0.091 0.000 2.701 114 T HA -0.132 4.224 4.350 0.010 0.000 0.263 114 T C 1.160 175.856 174.700 -0.006 0.000 1.040 114 T CA 1.347 63.419 62.100 -0.046 0.000 1.147 114 T CB -0.068 68.785 68.868 -0.025 0.000 0.865 114 T HN 0.301 nan 8.240 nan 0.000 0.426 115 D N 0.183 120.594 120.400 0.017 0.000 2.433 115 D HA 0.358 5.004 4.640 0.010 0.000 0.211 115 D C 1.166 177.458 176.300 -0.013 0.000 1.114 115 D CA 0.451 54.493 54.000 0.069 0.000 0.837 115 D CB 0.699 41.543 40.800 0.073 0.000 0.984 115 D HN 0.471 nan 8.370 nan 0.000 0.505 116 G N 1.342 110.075 108.800 -0.111 0.000 2.698 116 G HA2 -0.238 3.727 3.960 0.010 0.000 0.233 116 G HA3 -0.238 3.727 3.960 0.010 0.000 0.233 116 G C -0.440 174.437 174.900 -0.038 0.000 1.352 116 G CA -0.355 44.627 45.100 -0.196 0.000 0.879 116 G HN 0.146 nan 8.290 nan 0.000 0.567 117 M N 0.312 119.913 119.600 0.003 0.000 2.531 117 M HA 0.509 4.995 4.480 0.010 0.000 0.286 117 M C 0.597 176.858 176.300 -0.065 0.000 1.232 117 M CA -0.275 54.993 55.300 -0.054 0.000 0.877 117 M CB 2.703 35.283 32.600 -0.033 0.000 1.726 117 M HN 1.133 nan 8.290 nan 0.000 0.463 118 T N -1.344 113.166 114.554 -0.073 0.000 2.849 118 T HA 0.333 4.689 4.350 0.010 0.000 0.284 118 T C 1.039 175.716 174.700 -0.039 0.000 1.004 118 T CA -0.895 61.179 62.100 -0.044 0.000 1.021 118 T CB 0.918 69.775 68.868 -0.018 0.000 1.013 118 T HN 0.398 nan 8.240 nan 0.000 0.527 119 V N 1.340 121.245 119.914 -0.016 0.000 2.287 119 V HA -0.173 3.953 4.120 0.010 0.000 0.248 119 V C 3.022 179.104 176.094 -0.020 0.000 1.053 119 V CA 2.354 64.643 62.300 -0.019 0.000 1.027 119 V CB -1.010 30.820 31.823 0.012 0.000 0.646 119 V HN 0.968 nan 8.190 nan 0.000 0.447 120 R N 0.230 120.767 120.500 0.061 0.000 2.081 120 R HA -0.219 4.127 4.340 0.010 0.000 0.235 120 R C 2.165 178.487 176.300 0.036 0.000 1.131 120 R CA 2.175 58.384 56.100 0.181 0.000 0.960 120 R CB -0.266 30.172 30.300 0.231 0.000 0.856 120 R HN 0.618 nan 8.270 nan 0.000 0.436 121 E N 0.393 120.577 120.200 -0.026 0.000 2.150 121 E HA -0.139 4.216 4.350 0.010 0.000 0.193 121 E C 2.058 178.548 176.600 -0.184 0.000 0.985 121 E CA 1.142 57.486 56.400 -0.093 0.000 0.814 121 E CB 0.001 29.632 29.700 -0.114 0.000 0.752 121 E HN 0.370 nan 8.360 nan 0.000 0.466 122 L N -0.084 121.025 121.223 -0.190 0.000 2.072 122 L HA -0.160 4.186 4.340 0.010 0.000 0.205 122 L C 2.453 179.109 176.870 -0.356 0.000 1.079 122 L CA 0.549 55.254 54.840 -0.225 0.000 0.752 122 L CB -0.253 41.703 42.059 -0.172 0.000 0.906 122 L HN 0.278 nan 8.230 nan 0.000 0.436 123 c N -1.172 117.116 118.600 -0.521 0.000 2.425 123 c HA -0.162 4.414 4.570 0.010 0.000 0.277 123 c C 3.364 176.769 174.090 -1.141 0.000 1.280 123 c CA 1.349 57.129 56.329 -0.915 0.000 1.744 123 c CB -0.542 41.164 42.510 -1.339 0.000 1.989 123 c HN 0.591 nan 8.230 nan 0.000 0.491 124 S N 0.635 115.717 115.700 -1.029 0.000 2.356 124 S HA -0.141 4.335 4.470 0.010 0.000 0.223 124 S C 2.064 176.449 174.600 -0.358 0.000 1.032 124 S CA 1.794 59.583 58.200 -0.685 0.000 1.005 124 S CB -0.342 62.741 63.200 -0.194 0.000 0.867 124 S HN 0.613 nan 8.310 nan 0.000 0.449 125 A N 1.465 124.119 122.820 -0.277 0.000 1.877 125 A HA 0.163 4.489 4.320 0.010 0.000 0.216 125 A C 2.505 179.976 177.584 -0.187 0.000 1.186 125 A CA 2.019 53.951 52.037 -0.174 0.000 0.620 125 A CB -1.479 17.440 19.000 -0.135 0.000 0.822 125 A HN 0.817 nan 8.150 nan 0.000 0.443 126 A N -0.549 122.116 122.820 -0.257 0.000 1.902 126 A HA -0.027 4.298 4.320 0.010 0.000 0.217 126 A C 2.123 179.567 177.584 -0.233 0.000 1.181 126 A CA 1.638 53.531 52.037 -0.241 0.000 0.623 126 A CB -0.465 18.360 19.000 -0.292 0.000 0.818 126 A HN 0.505 nan 8.150 nan 0.000 0.443 127 I N -0.714 119.694 120.570 -0.270 0.000 2.628 127 I HA -0.112 4.064 4.170 0.010 0.000 0.255 127 I C 2.750 178.807 176.117 -0.100 0.000 1.119 127 I CA 1.516 62.712 61.300 -0.174 0.000 1.448 127 I CB -0.241 37.676 38.000 -0.138 0.000 1.133 127 I HN 0.491 nan 8.210 nan 0.000 0.438 128 T N -1.434 113.062 114.554 -0.097 0.000 2.942 128 T HA 0.086 4.441 4.350 0.010 0.000 0.265 128 T C 0.983 175.658 174.700 -0.041 0.000 1.062 128 T CA 0.540 62.618 62.100 -0.038 0.000 1.139 128 T CB 0.172 69.038 68.868 -0.003 0.000 0.883 128 T HN -0.081 nan 8.240 nan 0.000 0.468 129 M N 0.784 120.348 119.600 -0.060 0.000 2.826 129 M HA 0.527 5.013 4.480 0.010 0.000 0.288 129 M C -0.633 175.635 176.300 -0.052 0.000 1.141 129 M CA -0.753 54.522 55.300 -0.041 0.000 0.816 129 M CB 1.415 33.999 32.600 -0.026 0.000 1.704 129 M HN -0.074 nan 8.290 nan 0.000 0.497 130 S N 1.338 117.016 115.700 -0.035 0.000 2.532 130 S HA 0.337 4.813 4.470 0.010 0.000 0.318 130 S C -1.031 173.570 174.600 0.001 0.000 1.083 130 S CA -0.592 57.584 58.200 -0.040 0.000 1.131 130 S CB 0.243 63.401 63.200 -0.070 0.000 0.973 130 S HN 0.439 nan 8.310 nan 0.000 0.468 131 D N 2.319 122.712 120.400 -0.013 0.000 2.473 131 D HA 0.262 4.907 4.640 0.010 0.000 0.253 131 D C 0.198 176.508 176.300 0.015 0.000 1.233 131 D CA -0.382 53.624 54.000 0.011 0.000 0.908 131 D CB 0.903 41.686 40.800 -0.028 0.000 1.170 131 D HN 0.196 nan 8.370 nan 0.000 0.558 132 N N 1.105 119.849 118.700 0.074 0.000 2.171 132 N HA -0.096 4.650 4.740 0.010 0.000 0.184 132 N C 1.515 177.060 175.510 0.059 0.000 1.021 132 N CA 1.141 54.249 53.050 0.097 0.000 0.854 132 N CB 0.117 38.694 38.487 0.150 0.000 0.994 132 N HN 0.411 nan 8.380 nan 0.000 0.426 133 T N 0.927 115.487 114.554 0.011 0.000 2.788 133 T HA -0.037 4.319 4.350 0.010 0.000 0.268 133 T C 1.960 176.595 174.700 -0.108 0.000 1.044 133 T CA 1.205 63.273 62.100 -0.053 0.000 1.139 133 T CB -0.314 68.485 68.868 -0.115 0.000 0.867 133 T HN 0.302 nan 8.240 nan 0.000 0.454 134 A N 1.698 124.444 122.820 -0.122 0.000 1.883 134 A HA 0.049 4.375 4.320 0.010 0.000 0.217 134 A C 2.676 180.201 177.584 -0.098 0.000 1.186 134 A CA 1.996 53.943 52.037 -0.150 0.000 0.624 134 A CB -1.211 17.698 19.000 -0.152 0.000 0.822 134 A HN 0.520 nan 8.150 nan 0.000 0.444 135 A N -0.010 122.778 122.820 -0.053 0.000 1.902 135 A HA -0.202 4.124 4.320 0.010 0.000 0.217 135 A C 1.937 179.585 177.584 0.106 0.000 1.181 135 A CA 1.875 53.909 52.037 -0.005 0.000 0.623 135 A CB -0.645 18.372 19.000 0.029 0.000 0.818 135 A HN 0.548 nan 8.150 nan 0.000 0.443 136 N N 0.159 118.955 118.700 0.160 0.000 2.120 136 N HA -0.086 4.660 4.740 0.010 0.000 0.188 136 N C 1.641 177.300 175.510 0.250 0.000 1.024 136 N CA 1.317 54.550 53.050 0.306 0.000 0.852 136 N CB -0.515 38.148 38.487 0.292 0.000 1.003 136 N HN 0.515 nan 8.380 nan 0.000 0.424 137 L N 0.433 121.701 121.223 0.075 0.000 2.046 137 L HA -0.109 4.237 4.340 0.010 0.000 0.208 137 L C 2.163 179.066 176.870 0.054 0.000 1.077 137 L CA 0.821 55.683 54.840 0.036 0.000 0.747 137 L CB -0.423 41.581 42.059 -0.093 0.000 0.896 137 L HN 0.122 nan 8.230 nan 0.000 0.432 138 L N -0.772 120.457 121.223 0.009 0.000 2.093 138 L HA -0.226 4.120 4.340 0.010 0.000 0.208 138 L C 2.504 179.384 176.870 0.016 0.000 1.085 138 L CA 1.037 55.869 54.840 -0.013 0.000 0.755 138 L CB -0.406 41.608 42.059 -0.076 0.000 0.904 138 L HN 0.244 nan 8.230 nan 0.000 0.435 139 L N -0.678 120.571 121.223 0.042 0.000 2.079 139 L HA -0.230 4.115 4.340 0.010 0.000 0.210 139 L C 2.609 179.505 176.870 0.043 0.000 1.081 139 L CA 1.526 56.334 54.840 -0.053 0.000 0.752 139 L CB -0.624 41.256 42.059 -0.299 0.000 0.896 139 L HN 0.299 nan 8.230 nan 0.000 0.433 140 T N -1.488 113.229 114.554 0.273 0.000 2.788 140 T HA -0.194 4.162 4.350 0.010 0.000 0.268 140 T C 1.888 176.682 174.700 0.157 0.000 1.044 140 T CA 1.843 64.138 62.100 0.326 0.000 1.139 140 T CB -0.418 68.612 68.868 0.270 0.000 0.867 140 T HN 0.588 nan 8.240 nan 0.000 0.454 141 T N 1.692 116.303 114.554 0.094 0.000 2.833 141 T HA -0.073 4.282 4.350 0.010 0.000 0.269 141 T C 1.918 176.640 174.700 0.036 0.000 1.054 141 T CA 1.264 63.397 62.100 0.055 0.000 1.135 141 T CB -0.781 68.103 68.868 0.028 0.000 0.869 141 T HN 0.689 nan 8.240 nan 0.000 0.466 142 I N -2.531 118.050 120.570 0.017 0.000 3.883 142 I HA 0.607 4.783 4.170 0.010 0.000 0.326 142 I C 1.517 177.644 176.117 0.016 0.000 1.283 142 I CA 0.143 61.441 61.300 -0.004 0.000 1.161 142 I CB -0.232 37.737 38.000 -0.052 0.000 1.012 142 I HN 0.396 nan 8.210 nan 0.000 0.421 143 G N 0.803 109.633 108.800 0.049 0.000 2.148 143 G HA2 0.112 4.078 3.960 0.010 0.000 0.203 143 G HA3 0.112 4.078 3.960 0.010 0.000 0.203 143 G C 0.629 175.569 174.900 0.067 0.000 0.993 143 G CA -0.279 44.865 45.100 0.073 0.000 0.661 143 G HN 1.520 nan 8.290 nan 0.000 0.518 144 G N -1.112 107.672 108.800 -0.026 0.000 2.710 144 G HA2 0.190 4.156 3.960 0.010 0.000 0.668 144 G HA3 0.190 4.156 3.960 0.010 0.000 0.668 144 G C -0.983 173.706 174.900 -0.351 0.000 1.320 144 G CA 0.183 45.114 45.100 -0.282 0.000 0.860 144 G HN 0.536 nan 8.290 nan 0.000 0.538 145 P HA -0.074 nan 4.420 nan 0.000 0.216 145 P C 1.851 179.045 177.300 -0.177 0.000 1.153 145 P CA 2.055 64.925 63.100 -0.385 0.000 0.858 145 P CB -0.064 31.364 31.700 -0.453 0.000 0.789 146 K N -0.572 119.763 120.400 -0.109 0.000 2.103 146 K HA -0.161 4.165 4.320 0.010 0.000 0.207 146 K C 1.955 178.542 176.600 -0.021 0.000 1.048 146 K CA 1.131 57.390 56.287 -0.046 0.000 0.930 146 K CB -0.326 32.166 32.500 -0.014 0.000 0.716 146 K HN 0.129 nan 8.250 nan 0.000 0.444 147 E N 0.641 120.830 120.200 -0.019 0.000 2.158 147 E HA -0.102 4.253 4.350 0.010 0.000 0.191 147 E C 1.927 178.561 176.600 0.056 0.000 0.982 147 E CA 0.528 56.941 56.400 0.021 0.000 0.823 147 E CB -0.122 29.588 29.700 0.016 0.000 0.766 147 E HN 0.143 nan 8.360 nan 0.000 0.468 148 L N 0.997 122.227 121.223 0.011 0.000 2.056 148 L HA -0.082 4.264 4.340 0.010 0.000 0.207 148 L C 2.027 178.987 176.870 0.150 0.000 1.078 148 L CA 1.769 56.652 54.840 0.073 0.000 0.749 148 L CB -0.845 41.223 42.059 0.016 0.000 0.901 148 L HN -0.005 nan 8.230 nan 0.000 0.433 149 T N -0.110 114.484 114.554 0.067 0.000 2.746 149 T HA -0.114 4.241 4.350 0.010 0.000 0.267 149 T C 1.902 176.665 174.700 0.105 0.000 1.039 149 T CA 1.265 63.407 62.100 0.072 0.000 1.142 149 T CB -0.458 68.417 68.868 0.011 0.000 0.866 149 T HN 0.516 nan 8.240 nan 0.000 0.444 150 A N 1.066 123.938 122.820 0.087 0.000 1.930 150 A HA -0.007 4.319 4.320 0.010 0.000 0.217 150 A C 1.999 179.676 177.584 0.155 0.000 1.175 150 A CA 1.278 53.366 52.037 0.086 0.000 0.627 150 A CB -0.945 18.088 19.000 0.054 0.000 0.815 150 A HN 0.518 nan 8.150 nan 0.000 0.443 151 F N 0.672 120.652 119.950 0.049 0.000 2.126 151 F HA -0.162 4.371 4.527 0.009 0.000 0.299 151 F C 1.814 177.661 175.800 0.078 0.000 1.096 151 F CA 1.824 59.859 58.000 0.058 0.000 1.255 151 F CB -0.271 38.756 39.000 0.046 0.000 0.997 151 F HN 0.147 nan 8.300 nan 0.000 0.479 152 L N -0.522 120.751 121.223 0.084 0.000 2.027 152 L HA -0.244 4.102 4.340 0.010 0.000 0.206 152 L C 2.750 179.614 176.870 -0.011 0.000 1.074 152 L CA 1.627 56.457 54.840 -0.017 0.000 0.745 152 L CB -1.226 40.911 42.059 0.129 0.000 0.898 152 L HN 0.273 nan 8.230 nan 0.000 0.433 153 H N 0.397 119.462 119.070 -0.008 0.000 2.352 153 H HA -0.218 4.344 4.556 0.010 0.000 0.299 153 H C 1.978 177.319 175.328 0.022 0.000 1.097 153 H CA 2.155 58.209 56.048 0.011 0.000 1.311 153 H CB 0.101 29.806 29.762 -0.094 0.000 1.377 153 H HN 0.279 nan 8.280 nan 0.000 0.504 154 N N 0.763 119.517 118.700 0.089 0.000 2.381 154 N HA -0.128 4.618 4.740 0.010 0.000 0.182 154 N C 1.930 177.380 175.510 -0.100 0.000 1.025 154 N CA 1.305 54.366 53.050 0.017 0.000 0.888 154 N CB -0.267 38.221 38.487 0.000 0.000 0.965 154 N HN 0.568 nan 8.380 nan 0.000 0.438 155 M N -3.580 115.888 119.600 -0.221 0.000 2.453 155 M HA 0.422 4.908 4.480 0.010 0.000 0.239 155 M C 0.909 177.118 176.300 -0.153 0.000 1.151 155 M CA 0.456 55.617 55.300 -0.233 0.000 0.989 155 M CB 0.580 32.946 32.600 -0.390 0.000 1.548 155 M HN -0.007 nan 8.290 nan 0.000 0.479 156 G N 0.569 109.295 108.800 -0.122 0.000 2.176 156 G HA2 -0.234 3.732 3.960 0.010 0.000 0.232 156 G HA3 -0.234 3.732 3.960 0.010 0.000 0.232 156 G C -0.447 174.316 174.900 -0.227 0.000 0.986 156 G CA 0.137 45.118 45.100 -0.199 0.000 0.643 156 G HN 0.595 nan 8.290 nan 0.000 0.522 157 D N 0.517 120.868 120.400 -0.082 0.000 2.411 157 D HA 0.464 5.110 4.640 0.010 0.000 0.225 157 D C 0.637 176.999 176.300 0.103 0.000 1.156 157 D CA -0.552 53.434 54.000 -0.024 0.000 0.874 157 D CB 0.179 40.982 40.800 0.005 0.000 1.034 157 D HN 0.259 nan 8.370 nan 0.000 0.502 158 H N 2.367 121.349 119.070 -0.148 0.000 2.519 158 H HA 0.209 4.771 4.556 0.010 0.000 0.289 158 H C 1.168 176.496 175.328 0.000 0.000 1.040 158 H CA -0.050 55.927 56.048 -0.118 0.000 1.165 158 H CB 0.571 30.233 29.762 -0.165 0.000 1.462 158 H HN 0.219 nan 8.280 nan 0.000 0.555 159 V N -0.922 119.060 119.914 0.113 0.000 2.996 159 V HA 0.017 4.143 4.120 0.010 0.000 0.235 159 V C 0.791 176.920 176.094 0.059 0.000 1.205 159 V CA 0.538 62.882 62.300 0.073 0.000 1.225 159 V CB 0.329 32.182 31.823 0.049 0.000 0.995 159 V HN 0.200 nan 8.190 nan 0.000 0.484 160 T N 4.690 119.282 114.554 0.064 0.000 2.902 160 T HA 0.332 4.688 4.350 0.010 0.000 0.301 160 T C -0.064 174.668 174.700 0.052 0.000 1.012 160 T CA 0.242 62.377 62.100 0.059 0.000 1.151 160 T CB -0.102 68.816 68.868 0.082 0.000 0.946 160 T HN 0.594 nan 8.240 nan 0.000 0.542 161 R N 2.029 122.540 120.500 0.019 0.000 2.604 161 R HA 0.705 5.051 4.340 0.010 0.000 0.281 161 R C -1.871 174.394 176.300 -0.060 0.000 1.020 161 R CA -1.139 54.957 56.100 -0.007 0.000 0.899 161 R CB 1.073 31.364 30.300 -0.014 0.000 1.205 161 R HN 0.399 nan 8.270 nan 0.000 0.450 162 L N 2.197 123.363 121.223 -0.096 0.000 2.322 162 L HA 0.411 4.757 4.340 0.010 0.000 0.281 162 L C -0.307 176.448 176.870 -0.192 0.000 1.014 162 L CA 0.141 54.854 54.840 -0.211 0.000 0.815 162 L CB 1.714 43.575 42.059 -0.330 0.000 1.247 162 L HN 0.831 nan 8.230 nan 0.000 0.421 163 D N 2.877 123.161 120.400 -0.193 0.000 2.461 163 D HA 0.178 4.824 4.640 0.010 0.000 0.266 163 D C 0.338 176.566 176.300 -0.120 0.000 1.085 163 D CA 0.209 54.133 54.000 -0.127 0.000 0.887 163 D CB 1.073 41.827 40.800 -0.078 0.000 1.309 163 D HN 0.444 nan 8.370 nan 0.000 0.498 164 R N -0.533 119.872 120.500 -0.159 0.000 2.960 164 R HA 0.482 4.828 4.340 0.010 0.000 0.249 164 R C -0.956 175.235 176.300 -0.180 0.000 1.192 164 R CA -0.781 55.289 56.100 -0.050 0.000 1.035 164 R CB 1.327 31.642 30.300 0.025 0.000 1.234 164 R HN -0.132 nan 8.270 nan 0.000 0.493 165 W N 0.157 121.409 121.300 -0.080 0.000 2.630 165 W HA 0.349 5.015 4.660 0.010 0.000 0.365 165 W C 0.116 176.618 176.519 -0.028 0.000 1.270 165 W CA -0.517 56.794 57.345 -0.056 0.000 1.291 165 W CB 0.408 29.857 29.460 -0.019 0.000 1.440 165 W HN 0.131 nan 8.180 nan 0.000 0.652 166 E N 2.146 122.518 120.200 0.286 0.000 2.331 166 E HA 0.111 4.466 4.350 0.010 0.000 0.272 166 E C -1.642 175.060 176.600 0.169 0.000 1.036 166 E CA -1.348 55.173 56.400 0.202 0.000 0.864 166 E CB 1.129 30.958 29.700 0.216 0.000 1.035 166 E HN 0.109 nan 8.360 nan 0.000 0.408 167 P HA 0.150 nan 4.420 nan 0.000 0.267 167 P C 0.275 177.636 177.300 0.103 0.000 1.289 167 P CA 0.169 63.347 63.100 0.130 0.000 0.866 167 P CB 0.638 32.412 31.700 0.124 0.000 1.309 168 E N 0.895 121.150 120.200 0.091 0.000 2.204 168 E HA -0.140 4.216 4.350 0.010 0.000 0.195 168 E C 1.781 178.407 176.600 0.043 0.000 0.990 168 E CA 1.018 57.458 56.400 0.066 0.000 0.821 168 E CB -1.104 28.637 29.700 0.067 0.000 0.750 168 E HN 0.304 nan 8.360 nan 0.000 0.477 169 L N -1.067 120.171 121.223 0.025 0.000 2.450 169 L HA -0.044 4.302 4.340 0.010 0.000 0.224 169 L C 0.642 177.510 176.870 -0.003 0.000 1.149 169 L CA 1.518 56.337 54.840 -0.035 0.000 0.816 169 L CB -0.532 41.435 42.059 -0.153 0.000 0.932 169 L HN -0.075 nan 8.230 nan 0.000 0.449 170 N N -0.226 118.499 118.700 0.042 0.000 2.314 170 N HA 0.028 4.774 4.740 0.010 0.000 0.200 170 N C 1.205 176.745 175.510 0.050 0.000 1.135 170 N CA 0.057 53.142 53.050 0.058 0.000 0.835 170 N CB -0.008 38.532 38.487 0.088 0.000 0.989 170 N HN 0.490 nan 8.380 nan 0.000 0.478 171 E N 1.201 121.422 120.200 0.035 0.000 2.160 171 E HA -0.116 4.239 4.350 0.010 0.000 0.195 171 E C 0.712 177.328 176.600 0.027 0.000 0.991 171 E CA 0.666 57.085 56.400 0.031 0.000 0.810 171 E CB -0.064 29.649 29.700 0.022 0.000 0.742 171 E HN 0.412 nan 8.360 nan 0.000 0.466 172 A N 0.720 123.552 122.820 0.019 0.000 2.687 172 A HA -0.227 4.099 4.320 0.010 0.000 0.299 172 A C 0.248 177.836 177.584 0.006 0.000 1.497 172 A CA 0.351 52.398 52.037 0.016 0.000 0.751 172 A CB -2.493 16.530 19.000 0.038 0.000 1.048 172 A HN 0.288 nan 8.150 nan 0.000 0.464 173 I N 0.801 121.369 120.570 -0.003 0.000 2.683 173 I HA 0.123 4.298 4.170 0.010 0.000 0.286 173 I C -1.524 174.580 176.117 -0.022 0.000 1.175 173 I CA -1.437 59.858 61.300 -0.008 0.000 1.429 173 I CB 0.435 38.429 38.000 -0.010 0.000 1.371 173 I HN 0.192 nan 8.210 nan 0.000 0.569 174 P HA -0.089 nan 4.420 nan 0.000 0.262 174 P C 0.410 177.683 177.300 -0.045 0.000 1.182 174 P CA 0.479 63.558 63.100 -0.034 0.000 0.761 174 P CB 0.291 31.977 31.700 -0.024 0.000 0.795 175 N N -0.033 118.626 118.700 -0.068 0.000 2.900 175 N HA -0.229 4.517 4.740 0.010 0.000 0.240 175 N C -0.304 175.168 175.510 -0.064 0.000 0.953 175 N CA 0.510 53.517 53.050 -0.071 0.000 0.950 175 N CB -0.695 37.760 38.487 -0.053 0.000 1.102 175 N HN 0.497 nan 8.380 nan 0.000 0.593 176 D N 1.193 121.559 120.400 -0.056 0.000 2.348 176 D HA 0.111 4.756 4.640 0.010 0.000 0.253 176 D C 0.966 177.231 176.300 -0.058 0.000 1.161 176 D CA 0.369 54.340 54.000 -0.048 0.000 0.876 176 D CB 0.830 41.608 40.800 -0.036 0.000 1.160 176 D HN 0.228 nan 8.370 nan 0.000 0.459 177 E N 2.398 122.566 120.200 -0.052 0.000 2.442 177 E HA 0.018 4.373 4.350 0.010 0.000 0.195 177 E C 0.266 176.835 176.600 -0.050 0.000 1.030 177 E CA 0.042 56.410 56.400 -0.054 0.000 0.869 177 E CB 0.366 30.039 29.700 -0.045 0.000 0.857 177 E HN 0.321 nan 8.360 nan 0.000 0.505 178 R N 2.058 122.530 120.500 -0.047 0.000 2.585 178 R HA -0.040 4.306 4.340 0.010 0.000 0.275 178 R C -0.103 176.158 176.300 -0.065 0.000 1.018 178 R CA 0.332 56.401 56.100 -0.052 0.000 1.072 178 R CB 0.116 30.390 30.300 -0.044 0.000 0.953 178 R HN 0.089 nan 8.270 nan 0.000 0.419 179 D N 0.294 120.643 120.400 -0.086 0.000 2.751 179 D HA -0.168 4.478 4.640 0.010 0.000 0.233 179 D C 0.009 176.260 176.300 -0.082 0.000 1.149 179 D CA 1.751 55.684 54.000 -0.111 0.000 0.682 179 D CB -1.044 39.676 40.800 -0.132 0.000 1.068 179 D HN 0.745 nan 8.370 nan 0.000 0.429 180 T N -3.942 110.572 114.554 -0.068 0.000 2.927 180 T HA 0.725 5.081 4.350 0.010 0.000 0.286 180 T C 0.139 174.809 174.700 -0.050 0.000 1.040 180 T CA -0.516 61.539 62.100 -0.073 0.000 1.010 180 T CB 3.341 72.163 68.868 -0.075 0.000 1.177 180 T HN 0.031 nan 8.240 nan 0.000 0.546 181 T N -0.366 114.147 114.554 -0.069 0.000 2.787 181 T HA 0.645 5.001 4.350 0.010 0.000 0.297 181 T C -1.519 173.193 174.700 0.020 0.000 1.221 181 T CA -0.880 61.212 62.100 -0.013 0.000 1.006 181 T CB 1.505 70.388 68.868 0.024 0.000 1.328 181 T HN 0.718 nan 8.240 nan 0.000 0.509 182 M N 2.249 121.897 119.600 0.080 0.000 2.456 182 M HA 0.371 4.857 4.480 0.010 0.000 0.324 182 M C -1.802 174.603 176.300 0.175 0.000 1.124 182 M CA -2.240 53.145 55.300 0.142 0.000 0.959 182 M CB 2.408 35.062 32.600 0.091 0.000 1.692 182 M HN 0.377 nan 8.290 nan 0.000 0.444 183 P HA -0.194 nan 4.420 nan 0.000 0.216 183 P C 1.456 178.811 177.300 0.092 0.000 1.157 183 P CA 1.091 64.296 63.100 0.175 0.000 0.880 183 P CB 0.169 31.936 31.700 0.110 0.000 0.791 184 V N -0.614 119.338 119.914 0.064 0.000 2.427 184 V HA -0.210 3.916 4.120 0.010 0.000 0.248 184 V C 2.134 178.246 176.094 0.030 0.000 1.051 184 V CA 2.246 64.562 62.300 0.027 0.000 1.048 184 V CB -1.328 30.503 31.823 0.014 0.000 0.666 184 V HN 0.051 nan 8.190 nan 0.000 0.456 185 A N -0.436 122.412 122.820 0.047 0.000 1.873 185 A HA -0.232 4.094 4.320 0.010 0.000 0.215 185 A C 2.166 179.786 177.584 0.059 0.000 1.186 185 A CA 2.369 54.431 52.037 0.040 0.000 0.616 185 A CB -0.658 18.371 19.000 0.048 0.000 0.823 185 A HN 0.568 nan 8.150 nan 0.000 0.442 186 M N 0.403 120.062 119.600 0.099 0.000 2.117 186 M HA -0.009 4.476 4.480 0.010 0.000 0.262 186 M C 2.117 178.465 176.300 0.081 0.000 1.065 186 M CA 1.827 57.200 55.300 0.123 0.000 1.114 186 M CB -0.709 32.023 32.600 0.219 0.000 1.361 186 M HN 0.355 nan 8.290 nan 0.000 0.408 187 A N -0.727 122.125 122.820 0.054 0.000 1.877 187 A HA -0.165 4.161 4.320 0.010 0.000 0.216 187 A C 2.272 179.864 177.584 0.015 0.000 1.186 187 A CA 2.495 54.544 52.037 0.019 0.000 0.620 187 A CB -1.678 17.312 19.000 -0.017 0.000 0.822 187 A HN 0.704 nan 8.150 nan 0.000 0.443 188 T N -3.774 110.785 114.554 0.008 0.000 2.951 188 T HA -0.090 4.266 4.350 0.010 0.000 0.268 188 T C 1.758 176.462 174.700 0.006 0.000 1.073 188 T CA 1.919 64.017 62.100 -0.003 0.000 1.134 188 T CB -0.765 68.091 68.868 -0.019 0.000 0.884 188 T HN 0.285 nan 8.240 nan 0.000 0.479 189 T N 1.928 116.496 114.554 0.024 0.000 2.777 189 T HA 0.095 4.451 4.350 0.010 0.000 0.266 189 T C 1.738 176.471 174.700 0.055 0.000 1.040 189 T CA 0.998 63.120 62.100 0.036 0.000 1.141 189 T CB -0.472 68.431 68.868 0.059 0.000 0.868 189 T HN 0.208 nan 8.240 nan 0.000 0.444 190 L N 1.608 122.868 121.223 0.062 0.000 2.046 190 L HA -0.002 4.344 4.340 0.010 0.000 0.208 190 L C 2.516 179.418 176.870 0.053 0.000 1.077 190 L CA 1.786 56.667 54.840 0.068 0.000 0.747 190 L CB -0.563 41.536 42.059 0.066 0.000 0.896 190 L HN 0.101 nan 8.230 nan 0.000 0.432 191 R N -0.313 120.207 120.500 0.034 0.000 2.096 191 R HA -0.228 4.118 4.340 0.010 0.000 0.240 191 R C 2.284 178.596 176.300 0.019 0.000 1.139 191 R CA 2.094 58.206 56.100 0.021 0.000 0.952 191 R CB -0.213 30.089 30.300 0.004 0.000 0.854 191 R HN 0.360 nan 8.270 nan 0.000 0.436 192 K N 0.260 120.670 120.400 0.016 0.000 2.057 192 K HA -0.129 4.197 4.320 0.010 0.000 0.207 192 K C 2.190 178.810 176.600 0.034 0.000 1.049 192 K CA 1.575 57.870 56.287 0.012 0.000 0.931 192 K CB -0.167 32.330 32.500 -0.006 0.000 0.714 192 K HN 0.234 nan 8.250 nan 0.000 0.440 193 L N 0.734 121.993 121.223 0.060 0.000 2.093 193 L HA -0.158 4.187 4.340 0.010 0.000 0.208 193 L C 2.221 179.132 176.870 0.068 0.000 1.085 193 L CA 1.025 55.919 54.840 0.090 0.000 0.755 193 L CB -0.235 41.899 42.059 0.124 0.000 0.904 193 L HN 0.185 nan 8.230 nan 0.000 0.435 194 L N -1.117 120.139 121.223 0.055 0.000 2.270 194 L HA -0.062 4.284 4.340 0.010 0.000 0.210 194 L C 2.094 178.974 176.870 0.017 0.000 1.104 194 L CA 1.530 56.395 54.840 0.041 0.000 0.804 194 L CB -0.372 41.718 42.059 0.050 0.000 0.937 194 L HN 0.440 nan 8.230 nan 0.000 0.450 195 T N -5.243 109.318 114.554 0.011 0.000 3.009 195 T HA 0.224 4.580 4.350 0.010 0.000 0.267 195 T C 0.905 175.603 174.700 -0.003 0.000 0.942 195 T CA 0.240 62.337 62.100 -0.005 0.000 0.883 195 T CB 0.206 69.066 68.868 -0.013 0.000 1.192 195 T HN 0.125 nan 8.240 nan 0.000 0.524 196 G N 0.805 109.608 108.800 0.004 0.000 2.588 196 G HA2 0.420 4.386 3.960 0.010 0.000 0.278 196 G HA3 0.420 4.386 3.960 0.010 0.000 0.278 196 G C 0.376 175.279 174.900 0.006 0.000 1.307 196 G CA -0.467 44.633 45.100 0.001 0.000 1.016 196 G HN 0.164 nan 8.290 nan 0.000 0.503 197 E N -0.253 119.949 120.200 0.003 0.000 2.476 197 E HA 0.079 4.435 4.350 0.010 0.000 0.191 197 E C 2.391 179.004 176.600 0.022 0.000 1.064 197 E CA -0.201 56.204 56.400 0.009 0.000 0.866 197 E CB 0.211 29.913 29.700 0.003 0.000 0.952 197 E HN 0.396 nan 8.360 nan 0.000 0.492 198 L N -0.128 121.113 121.223 0.030 0.000 2.012 198 L HA -0.129 4.217 4.340 0.010 0.000 0.210 198 L C 0.974 177.897 176.870 0.087 0.000 1.073 198 L CA 1.228 56.102 54.840 0.057 0.000 0.748 198 L CB 0.051 42.153 42.059 0.071 0.000 0.891 198 L HN 0.067 nan 8.230 nan 0.000 0.431 199 L N -1.707 119.560 121.223 0.074 0.000 2.330 199 L HA 0.318 4.663 4.340 0.010 0.000 0.271 199 L C 0.468 177.358 176.870 0.034 0.000 1.013 199 L CA -0.888 53.992 54.840 0.066 0.000 0.816 199 L CB 1.700 43.799 42.059 0.066 0.000 1.287 199 L HN 0.071 nan 8.230 nan 0.000 0.435 200 T N -1.760 112.809 114.554 0.025 0.000 2.680 200 T HA 0.037 4.393 4.350 0.010 0.000 0.314 200 T C 1.143 175.840 174.700 -0.004 0.000 1.045 200 T CA -0.602 61.503 62.100 0.008 0.000 1.025 200 T CB 0.735 69.604 68.868 0.003 0.000 1.000 200 T HN 0.351 nan 8.240 nan 0.000 0.535 201 L N 0.959 122.174 121.223 -0.012 0.000 2.083 201 L HA 0.048 4.393 4.340 0.010 0.000 0.209 201 L C 2.881 179.729 176.870 -0.036 0.000 1.083 201 L CA 2.278 57.105 54.840 -0.023 0.000 0.752 201 L CB -2.076 39.969 42.059 -0.024 0.000 0.899 201 L HN 0.993 nan 8.230 nan 0.000 0.433 202 A N -1.839 120.958 122.820 -0.037 0.000 1.930 202 A HA -0.135 4.191 4.320 0.010 0.000 0.217 202 A C 2.490 180.026 177.584 -0.079 0.000 1.175 202 A CA 1.722 53.725 52.037 -0.057 0.000 0.627 202 A CB -0.432 18.539 19.000 -0.048 0.000 0.815 202 A HN 0.448 nan 8.150 nan 0.000 0.443 203 S N -0.887 114.781 115.700 -0.054 0.000 2.371 203 S HA -0.061 4.414 4.470 0.010 0.000 0.224 203 S C 2.078 176.641 174.600 -0.063 0.000 1.029 203 S CA 0.928 59.093 58.200 -0.059 0.000 0.978 203 S CB -0.239 62.956 63.200 -0.010 0.000 0.833 203 S HN 0.584 nan 8.310 nan 0.000 0.466 204 R N 0.861 121.341 120.500 -0.033 0.000 2.083 204 R HA -0.149 4.197 4.340 0.010 0.000 0.237 204 R C 2.570 178.840 176.300 -0.049 0.000 1.137 204 R CA 1.646 57.735 56.100 -0.019 0.000 0.951 204 R CB -0.299 29.993 30.300 -0.013 0.000 0.851 204 R HN 0.248 nan 8.270 nan 0.000 0.434 205 Q N 0.437 120.192 119.800 -0.075 0.000 2.119 205 Q HA -0.214 4.132 4.340 0.010 0.000 0.201 205 Q C 1.944 177.837 176.000 -0.178 0.000 0.972 205 Q CA 1.746 57.493 55.803 -0.093 0.000 0.847 205 Q CB -0.074 28.613 28.738 -0.085 0.000 0.903 205 Q HN 0.159 nan 8.270 nan 0.000 0.433 206 Q N -0.424 119.209 119.800 -0.277 0.000 2.084 206 Q HA -0.139 4.207 4.340 0.010 0.000 0.202 206 Q C 1.803 177.401 176.000 -0.670 0.000 0.978 206 Q CA 1.553 57.005 55.803 -0.585 0.000 0.844 206 Q CB -0.575 27.748 28.738 -0.692 0.000 0.898 206 Q HN 0.463 nan 8.270 nan 0.000 0.426 207 L N -0.058 120.992 121.223 -0.289 0.000 2.017 207 L HA -0.072 4.274 4.340 0.010 0.000 0.208 207 L C 2.242 179.150 176.870 0.064 0.000 1.073 207 L CA 1.736 56.587 54.840 0.019 0.000 0.745 207 L CB -0.652 41.468 42.059 0.102 0.000 0.894 207 L HN 0.487 nan 8.230 nan 0.000 0.432 208 I N -0.944 119.639 120.570 0.021 0.000 2.493 208 I HA -0.255 3.921 4.170 0.010 0.000 0.254 208 I C 1.633 177.801 176.117 0.086 0.000 1.160 208 I CA 1.159 62.519 61.300 0.100 0.000 1.445 208 I CB -0.181 37.904 38.000 0.142 0.000 1.086 208 I HN 0.329 nan 8.210 nan 0.000 0.433 209 D N 0.139 120.517 120.400 -0.037 0.000 2.144 209 D HA -0.192 4.453 4.640 0.010 0.000 0.200 209 D C 1.867 178.178 176.300 0.019 0.000 0.978 209 D CA 0.979 54.948 54.000 -0.052 0.000 0.833 209 D CB -0.237 40.461 40.800 -0.170 0.000 0.961 209 D HN 0.416 nan 8.370 nan 0.000 0.470 210 W N 0.985 122.289 121.300 0.007 0.000 2.355 210 W HA -0.018 4.647 4.660 0.009 0.000 0.309 210 W C 2.350 178.854 176.519 -0.025 0.000 1.206 210 W CA 0.524 57.861 57.345 -0.014 0.000 1.284 210 W CB -0.977 28.470 29.460 -0.022 0.000 1.145 210 W HN 0.071 nan 8.180 nan 0.000 0.502 211 M N -0.293 119.434 119.600 0.213 0.000 2.159 211 M HA -0.205 4.281 4.480 0.010 0.000 0.263 211 M C 1.963 178.271 176.300 0.012 0.000 1.063 211 M CA 1.824 57.183 55.300 0.098 0.000 1.110 211 M CB -0.779 31.878 32.600 0.096 0.000 1.374 211 M HN 0.001 nan 8.290 nan 0.000 0.411 212 E N 0.701 120.891 120.200 -0.017 0.000 2.150 212 E HA -0.150 4.206 4.350 0.010 0.000 0.193 212 E C 1.652 178.202 176.600 -0.083 0.000 0.985 212 E CA 1.172 57.481 56.400 -0.152 0.000 0.814 212 E CB 0.067 29.662 29.700 -0.176 0.000 0.752 212 E HN 0.487 nan 8.360 nan 0.000 0.466 213 A N 1.053 123.875 122.820 0.003 0.000 2.238 213 A HA -0.036 4.290 4.320 0.010 0.000 0.208 213 A C 0.470 178.064 177.584 0.016 0.000 1.177 213 A CA 0.110 52.160 52.037 0.023 0.000 0.804 213 A CB -0.185 18.864 19.000 0.081 0.000 0.823 213 A HN 0.235 nan 8.150 nan 0.000 0.482 214 D N 0.733 121.135 120.400 0.002 0.000 2.581 214 D HA -0.039 4.607 4.640 0.010 0.000 0.238 214 D C 0.817 177.106 176.300 -0.018 0.000 1.145 214 D CA 0.562 54.556 54.000 -0.010 0.000 0.866 214 D CB 0.657 41.444 40.800 -0.023 0.000 1.151 214 D HN 0.169 nan 8.370 nan 0.000 0.500 215 K N 2.780 123.171 120.400 -0.015 0.000 2.353 215 K HA 0.054 4.380 4.320 0.010 0.000 0.195 215 K C 1.026 177.615 176.600 -0.019 0.000 1.031 215 K CA 0.204 56.482 56.287 -0.015 0.000 1.079 215 K CB 0.596 33.092 32.500 -0.007 0.000 0.857 215 K HN 0.414 nan 8.250 nan 0.000 0.535 216 V N -2.481 117.418 119.914 -0.025 0.000 3.006 216 V HA 0.523 4.649 4.120 0.010 0.000 0.357 216 V C 0.716 176.791 176.094 -0.032 0.000 1.377 216 V CA -0.105 62.178 62.300 -0.029 0.000 1.198 216 V CB 0.310 32.112 31.823 -0.035 0.000 1.216 216 V HN 0.022 nan 8.190 nan 0.000 0.520 217 A N -0.036 122.766 122.820 -0.031 0.000 2.606 217 A HA 0.682 5.008 4.320 0.010 0.000 0.290 217 A C 1.763 179.329 177.584 -0.031 0.000 1.174 217 A CA 0.478 52.496 52.037 -0.031 0.000 0.958 217 A CB -0.082 18.898 19.000 -0.033 0.000 1.194 217 A HN 0.679 nan 8.150 nan 0.000 0.526 218 G N 2.011 110.793 108.800 -0.029 0.000 2.529 218 G HA2 -0.196 3.770 3.960 0.010 0.000 0.219 218 G HA3 -0.196 3.770 3.960 0.010 0.000 0.219 218 G C -0.274 174.608 174.900 -0.030 0.000 1.177 218 G CA 1.586 46.669 45.100 -0.030 0.000 0.773 218 G HN 0.495 nan 8.290 nan 0.000 0.573 219 P HA 0.149 nan 4.420 nan 0.000 0.242 219 P C 0.979 178.264 177.300 -0.026 0.000 1.197 219 P CA 0.383 63.468 63.100 -0.026 0.000 0.765 219 P CB 0.081 31.769 31.700 -0.021 0.000 0.936 220 L N -1.509 119.698 121.223 -0.027 0.000 2.630 220 L HA 0.218 4.564 4.340 0.010 0.000 0.170 220 L C 2.308 179.163 176.870 -0.025 0.000 1.724 220 L CA -0.642 54.183 54.840 -0.024 0.000 3.098 220 L CB -1.060 40.984 42.059 -0.024 0.000 2.970 220 L HN -0.275 nan 8.230 nan 0.000 0.834 221 L N -0.217 120.996 121.223 -0.017 0.000 2.079 221 L HA -0.167 4.179 4.340 0.010 0.000 0.210 221 L C 2.767 179.618 176.870 -0.032 0.000 1.081 221 L CA 1.284 56.118 54.840 -0.011 0.000 0.752 221 L CB -0.563 41.507 42.059 0.018 0.000 0.896 221 L HN 0.409 nan 8.230 nan 0.000 0.433 222 R N 0.074 120.552 120.500 -0.036 0.000 2.127 222 R HA -0.160 4.186 4.340 0.010 0.000 0.238 222 R C 2.529 178.793 176.300 -0.060 0.000 1.134 222 R CA 1.661 57.731 56.100 -0.049 0.000 0.975 222 R CB -0.416 29.857 30.300 -0.046 0.000 0.865 222 R HN 0.496 nan 8.270 nan 0.000 0.447 223 S N -0.383 115.284 115.700 -0.055 0.000 2.515 223 S HA 0.017 4.493 4.470 0.010 0.000 0.231 223 S C 1.687 176.239 174.600 -0.080 0.000 0.987 223 S CA 0.796 58.960 58.200 -0.060 0.000 0.936 223 S CB 0.388 63.559 63.200 -0.047 0.000 0.766 223 S HN 0.332 nan 8.310 nan 0.000 0.528 224 A N 0.103 122.866 122.820 -0.095 0.000 2.390 224 A HA 0.562 4.888 4.320 0.010 0.000 0.232 224 A C 0.422 177.880 177.584 -0.211 0.000 1.233 224 A CA -0.463 51.495 52.037 -0.132 0.000 0.907 224 A CB -0.120 18.815 19.000 -0.108 0.000 0.967 224 A HN 0.465 nan 8.150 nan 0.000 0.512 225 L N 1.986 123.093 121.223 -0.192 0.000 2.360 225 L HA 0.391 4.737 4.340 0.010 0.000 0.276 225 L C -2.358 174.310 176.870 -0.337 0.000 1.121 225 L CA -1.533 53.142 54.840 -0.276 0.000 0.845 225 L CB 0.488 42.472 42.059 -0.124 0.000 1.143 225 L HN 0.038 nan 8.230 nan 0.000 0.452 226 P HA 0.283 nan 4.420 nan 0.000 0.274 226 P C -1.181 176.001 177.300 -0.197 0.000 1.237 226 P CA -0.576 62.225 63.100 -0.498 0.000 0.793 226 P CB 0.599 31.799 31.700 -0.832 0.000 0.977 227 A N 1.195 123.974 122.820 -0.069 0.000 2.511 227 A HA 0.428 4.753 4.320 0.010 0.000 0.242 227 A C 1.481 179.162 177.584 0.161 0.000 1.069 227 A CA 0.781 52.839 52.037 0.035 0.000 0.763 227 A CB -1.405 17.602 19.000 0.012 0.000 1.001 227 A HN 0.891 nan 8.150 nan 0.000 0.498 228 G N 0.548 109.438 108.800 0.150 0.000 2.225 228 G HA2 -0.244 3.721 3.960 0.010 0.000 0.254 228 G HA3 -0.244 3.721 3.960 0.010 0.000 0.254 228 G C 0.004 175.021 174.900 0.195 0.000 0.988 228 G CA 0.338 45.529 45.100 0.152 0.000 0.625 228 G HN 0.765 nan 8.290 nan 0.000 0.527 229 W N 0.451 121.723 121.300 -0.047 0.000 2.237 229 W HA 0.698 5.360 4.660 0.003 0.000 0.335 229 W C 0.468 177.006 176.519 0.033 0.000 1.230 229 W CA -0.928 56.390 57.345 -0.045 0.000 1.253 229 W CB 0.274 29.658 29.460 -0.128 0.000 1.129 229 W HN 0.136 nan 8.180 nan 0.000 0.590 230 F N 4.423 124.419 119.950 0.076 0.000 2.422 230 F HA 0.686 5.218 4.527 0.008 0.000 0.333 230 F C -0.805 175.047 175.800 0.088 0.000 1.095 230 F CA -1.308 56.721 58.000 0.048 0.000 1.038 230 F CB 0.596 39.592 39.000 -0.008 0.000 1.156 230 F HN 0.180 nan 8.300 nan 0.000 0.483 231 I N 4.468 124.734 120.570 -0.506 0.000 2.692 231 I HA 0.691 4.867 4.170 0.010 0.000 0.293 231 I C -1.809 173.906 176.117 -0.670 0.000 1.200 231 I CA -0.590 60.508 61.300 -0.337 0.000 1.036 231 I CB 1.796 39.742 38.000 -0.089 0.000 1.258 231 I HN 0.817 nan 8.210 nan 0.000 0.421 232 A N 5.608 128.242 122.820 -0.310 0.000 2.357 232 A HA 0.780 5.106 4.320 0.010 0.000 0.295 232 A C -1.562 176.015 177.584 -0.012 0.000 1.121 232 A CA -0.397 51.543 52.037 -0.163 0.000 0.742 232 A CB 0.868 19.902 19.000 0.057 0.000 1.181 232 A HN 0.725 nan 8.150 nan 0.000 0.454 233 D N 0.952 121.339 120.400 -0.022 0.000 2.752 233 D HA 0.781 5.427 4.640 0.010 0.000 0.313 233 D C -0.900 175.398 176.300 -0.003 0.000 1.225 233 D CA -0.662 53.338 54.000 -0.000 0.000 0.976 233 D CB 1.030 41.822 40.800 -0.013 0.000 1.443 233 D HN 0.331 nan 8.370 nan 0.000 0.515 234 K N -0.247 120.147 120.400 -0.011 0.000 2.587 234 K HA 0.505 4.830 4.320 0.010 0.000 0.256 234 K C -1.349 175.235 176.600 -0.026 0.000 0.974 234 K CA -0.272 56.004 56.287 -0.019 0.000 0.855 234 K CB 1.383 33.873 32.500 -0.016 0.000 1.292 234 K HN 0.642 nan 8.250 nan 0.000 0.444 235 S N 1.429 117.112 115.700 -0.028 0.000 2.758 235 S HA 0.960 5.436 4.470 0.010 0.000 0.292 235 S C 0.110 174.707 174.600 -0.005 0.000 1.131 235 S CA -0.364 57.821 58.200 -0.025 0.000 0.997 235 S CB 1.674 64.856 63.200 -0.030 0.000 1.111 235 S HN 0.890 nan 8.310 nan 0.000 0.552 236 G N -1.138 107.671 108.800 0.015 0.000 2.703 236 G HA2 0.717 4.683 3.960 0.010 0.000 0.294 236 G HA3 0.717 4.683 3.960 0.010 0.000 0.294 236 G C -1.544 173.382 174.900 0.044 0.000 1.451 236 G CA -0.368 44.756 45.100 0.041 0.000 0.869 236 G HN 1.281 nan 8.290 nan 0.000 0.516 237 A N -0.277 122.558 122.820 0.024 0.000 2.455 237 A HA 0.985 5.311 4.320 0.010 0.000 0.300 237 A C 0.077 177.679 177.584 0.030 0.000 1.040 237 A CA 0.082 52.133 52.037 0.024 0.000 0.697 237 A CB 1.827 20.817 19.000 -0.016 0.000 1.265 237 A HN 1.996 nan 8.150 nan 0.000 0.407 241 R N 0.048 120.577 120.500 0.049 0.000 3.405 241 R HA -0.270 4.076 4.340 0.010 0.000 0.258 241 R C 0.693 177.026 176.300 0.054 0.000 1.030 241 R CA 0.895 57.022 56.100 0.046 0.000 0.691 241 R CB -2.008 28.315 30.300 0.038 0.000 1.093 241 R HN 1.009 nan 8.270 nan 0.000 0.448 242 G N -0.763 108.071 108.800 0.056 0.000 2.184 242 G HA2 -0.408 3.558 3.960 0.010 0.000 0.264 242 G HA3 -0.408 3.558 3.960 0.010 0.000 0.264 242 G C 0.185 175.132 174.900 0.080 0.000 0.975 242 G CA 0.437 45.574 45.100 0.062 0.000 0.642 242 G HN 0.908 nan 8.290 nan 0.000 0.536 243 S N -0.680 115.072 115.700 0.088 0.000 2.549 243 S HA 0.618 5.094 4.470 0.010 0.000 0.286 243 S C 0.083 174.749 174.600 0.110 0.000 1.314 243 S CA 0.596 58.867 58.200 0.117 0.000 1.062 243 S CB 2.018 65.287 63.200 0.115 0.000 0.865 243 S HN 1.165 nan 8.310 nan 0.000 0.498 244 R N 0.948 121.530 120.500 0.137 0.000 2.594 244 R HA 0.684 5.029 4.340 0.010 0.000 0.265 244 R C -0.501 175.875 176.300 0.127 0.000 1.070 244 R CA 0.344 56.507 56.100 0.104 0.000 0.909 244 R CB 1.478 31.817 30.300 0.065 0.000 1.243 244 R HN 1.148 nan 8.270 nan 0.000 0.455 245 G N 2.181 111.025 108.800 0.075 0.000 2.559 245 G HA2 0.617 4.582 3.960 0.010 0.000 0.291 245 G HA3 0.617 4.582 3.960 0.010 0.000 0.291 245 G C -1.859 172.960 174.900 -0.136 0.000 1.424 245 G CA -0.381 44.683 45.100 -0.059 0.000 0.786 245 G HN 0.684 nan 8.290 nan 0.000 0.485 246 I N -0.153 120.238 120.570 -0.297 0.000 2.787 246 I HA 0.638 4.813 4.170 0.010 0.000 0.294 246 I C -1.342 174.628 176.117 -0.246 0.000 1.365 246 I CA -1.343 59.843 61.300 -0.189 0.000 1.029 246 I CB 2.202 40.143 38.000 -0.099 0.000 1.313 246 I HN 0.735 nan 8.210 nan 0.000 0.431 247 I N 4.348 124.837 120.570 -0.135 0.000 2.569 247 I HA 0.999 5.175 4.170 0.010 0.000 0.296 247 I C -0.860 175.248 176.117 -0.016 0.000 1.028 247 I CA -0.406 60.844 61.300 -0.084 0.000 1.082 247 I CB 1.868 39.849 38.000 -0.031 0.000 1.264 247 I HN 0.645 nan 8.210 nan 0.000 0.429 248 A N 4.060 126.891 122.820 0.018 0.000 2.594 248 A HA 0.908 5.233 4.320 0.010 0.000 0.295 248 A C -1.308 176.344 177.584 0.113 0.000 1.071 248 A CA -0.510 51.565 52.037 0.063 0.000 0.685 248 A CB 1.689 20.730 19.000 0.068 0.000 1.285 248 A HN 1.284 nan 8.150 nan 0.000 0.405 249 A N 1.329 124.248 122.820 0.166 0.000 2.304 249 A HA 0.783 5.109 4.320 0.010 0.000 0.314 249 A C -0.509 177.282 177.584 0.346 0.000 1.187 249 A CA -0.301 51.877 52.037 0.234 0.000 0.810 249 A CB 0.248 19.395 19.000 0.244 0.000 1.183 249 A HN 2.143 nan 8.150 nan 0.000 0.487 250 L N 0.498 121.945 121.223 0.373 0.000 2.479 250 L HA 1.084 5.430 4.340 0.010 0.000 0.255 250 L C -0.263 176.842 176.870 0.390 0.000 1.026 250 L CA -0.571 54.525 54.840 0.426 0.000 0.842 250 L CB 2.157 44.430 42.059 0.357 0.000 1.444 250 L HN 1.230 nan 8.230 nan 0.000 0.409 251 G N 0.278 109.184 108.800 0.177 0.000 2.368 251 G HA2 0.520 4.486 3.960 0.010 0.000 0.293 251 G HA3 0.520 4.486 3.960 0.010 0.000 0.293 251 G C -3.446 170.911 174.900 -0.905 0.000 1.467 251 G CA -0.636 44.286 45.100 -0.297 0.000 0.804 251 G HN 0.542 nan 8.290 nan 0.000 0.535 255 G N 1.869 110.624 108.800 -0.075 0.000 2.203 255 G HA2 -0.325 3.640 3.960 0.010 0.000 0.263 255 G HA3 -0.325 3.640 3.960 0.010 0.000 0.263 255 G C 0.346 175.209 174.900 -0.062 0.000 1.012 255 G CA 1.140 46.261 45.100 0.036 0.000 0.749 255 G HN 0.419 nan 8.290 nan 0.000 0.512 256 K N 0.403 120.689 120.400 -0.190 0.000 2.468 256 K HA 0.587 4.913 4.320 0.010 0.000 0.252 256 K C -2.764 173.621 176.600 -0.357 0.000 0.932 256 K CA -2.287 53.762 56.287 -0.397 0.000 0.794 256 K CB 2.800 35.145 32.500 -0.259 0.000 1.241 256 K HN -0.039 nan 8.250 nan 0.000 0.428 257 P HA 0.070 nan 4.420 nan 0.000 0.275 257 P C -0.443 176.835 177.300 -0.037 0.000 1.227 257 P CA -0.173 62.853 63.100 -0.123 0.000 0.781 257 P CB 1.404 33.032 31.700 -0.119 0.000 0.906 258 S N 1.625 117.399 115.700 0.123 0.000 2.744 258 S HA 0.285 4.761 4.470 0.010 0.000 0.265 258 S C 0.505 175.176 174.600 0.118 0.000 1.065 258 S CA -0.448 57.817 58.200 0.109 0.000 1.191 258 S CB 0.365 63.649 63.200 0.140 0.000 1.150 258 S HN 0.388 nan 8.310 nan 0.000 0.646 259 R N 0.020 120.642 120.500 0.204 0.000 2.774 259 R HA 0.648 4.993 4.340 0.010 0.000 0.272 259 R C -1.656 174.725 176.300 0.135 0.000 1.000 259 R CA -0.627 55.530 56.100 0.095 0.000 0.906 259 R CB 1.757 32.027 30.300 -0.050 0.000 1.227 259 R HN 0.181 nan 8.270 nan 0.000 0.468 260 I N 1.753 122.356 120.570 0.054 0.000 2.441 260 I HA 0.407 4.583 4.170 0.010 0.000 0.295 260 I C -0.695 175.430 176.117 0.013 0.000 0.994 260 I CA -0.985 60.347 61.300 0.053 0.000 1.144 260 I CB 2.089 40.103 38.000 0.025 0.000 1.314 260 I HN 0.173 nan 8.210 nan 0.000 0.445 261 V N 7.078 127.011 119.914 0.032 0.000 2.540 261 V HA 0.477 4.603 4.120 0.010 0.000 0.302 261 V C -0.444 175.617 176.094 -0.054 0.000 1.035 261 V CA -0.613 61.680 62.300 -0.012 0.000 0.873 261 V CB 2.311 34.197 31.823 0.104 0.000 0.992 261 V HN 0.373 nan 8.190 nan 0.000 0.428 262 V N 6.425 126.260 119.914 -0.131 0.000 2.577 262 V HA 0.589 4.715 4.120 0.010 0.000 0.303 262 V C -0.628 175.359 176.094 -0.179 0.000 1.042 262 V CA -0.365 61.826 62.300 -0.181 0.000 0.872 262 V CB 1.956 33.695 31.823 -0.139 0.000 0.998 262 V HN 0.716 nan 8.190 nan 0.000 0.423 263 I N 5.166 125.565 120.570 -0.285 0.000 2.499 263 I HA 0.567 4.743 4.170 0.010 0.000 0.288 263 I C -1.416 174.443 176.117 -0.430 0.000 1.048 263 I CA -0.469 60.723 61.300 -0.179 0.000 1.062 263 I CB 2.048 40.035 38.000 -0.022 0.000 1.238 263 I HN 0.465 nan 8.210 nan 0.000 0.426 264 Y N 3.055 123.188 120.300 -0.279 0.000 2.545 264 Y HA 0.723 5.279 4.550 0.010 0.000 0.348 264 Y C 0.135 175.813 175.900 -0.370 0.000 1.002 264 Y CA -0.789 57.088 58.100 -0.371 0.000 1.039 264 Y CB 2.555 40.626 38.460 -0.648 0.000 1.271 264 Y HN 0.413 nan 8.280 nan 0.000 0.467 265 T N 0.553 115.182 114.554 0.126 0.000 2.932 265 T HA 0.620 4.976 4.350 0.010 0.000 0.318 265 T C -1.565 173.313 174.700 0.295 0.000 1.265 265 T CA -0.358 61.876 62.100 0.223 0.000 1.036 265 T CB 1.585 70.539 68.868 0.144 0.000 1.209 265 T HN 0.724 nan 8.240 nan 0.000 0.484 266 T N 1.006 115.743 114.554 0.306 0.000 2.889 266 T HA 0.607 4.963 4.350 0.010 0.000 0.315 266 T C 0.754 175.532 174.700 0.130 0.000 1.291 266 T CA 1.000 63.218 62.100 0.196 0.000 1.028 266 T CB 0.839 69.817 68.868 0.182 0.000 1.235 266 T HN 1.854 nan 8.240 nan 0.000 0.491 267 G N 1.917 110.769 108.800 0.087 0.000 2.232 267 G HA2 -0.196 3.770 3.960 0.010 0.000 0.226 267 G HA3 -0.196 3.770 3.960 0.010 0.000 0.226 267 G C 0.453 175.388 174.900 0.059 0.000 0.996 267 G CA 0.504 45.641 45.100 0.061 0.000 0.626 267 G HN 1.191 nan 8.290 nan 0.000 0.509 268 S N -0.129 115.613 115.700 0.070 0.000 2.576 268 S HA 0.482 4.957 4.470 0.010 0.000 0.276 268 S C 1.192 175.820 174.600 0.047 0.000 1.339 268 S CA 0.644 58.879 58.200 0.059 0.000 1.039 268 S CB 1.174 64.412 63.200 0.063 0.000 0.902 268 S HN 0.413 nan 8.310 nan 0.000 0.516 269 Q N 1.545 121.368 119.800 0.039 0.000 2.282 269 Q HA 0.306 4.652 4.340 0.010 0.000 0.206 269 Q C 0.577 176.595 176.000 0.030 0.000 0.878 269 Q CA -0.223 55.599 55.803 0.033 0.000 0.944 269 Q CB 0.502 29.256 28.738 0.028 0.000 1.100 269 Q HN 0.790 nan 8.270 nan 0.000 0.509 270 A N 1.309 124.149 122.820 0.032 0.000 2.448 270 A HA 0.212 4.538 4.320 0.010 0.000 0.239 270 A C 0.678 178.278 177.584 0.026 0.000 1.080 270 A CA -0.129 51.925 52.037 0.027 0.000 0.779 270 A CB 0.102 19.119 19.000 0.028 0.000 1.026 270 A HN 0.316 nan 8.150 nan 0.000 0.499 271 T N -0.435 114.131 114.554 0.021 0.000 2.802 271 T HA 0.222 4.578 4.350 0.010 0.000 0.305 271 T C 1.077 175.788 174.700 0.018 0.000 1.053 271 T CA 0.491 62.603 62.100 0.019 0.000 1.058 271 T CB 0.272 69.148 68.868 0.014 0.000 0.988 271 T HN 0.606 nan 8.240 nan 0.000 0.539 272 M N 0.962 120.571 119.600 0.016 0.000 2.080 272 M HA -0.077 4.409 4.480 0.010 0.000 0.260 272 M C 1.579 177.883 176.300 0.007 0.000 1.068 272 M CA 1.763 57.070 55.300 0.012 0.000 1.109 272 M CB -1.139 31.465 32.600 0.008 0.000 1.342 272 M HN 0.731 nan 8.290 nan 0.000 0.405 273 D N -0.228 120.175 120.400 0.006 0.000 2.123 273 D HA -0.204 4.442 4.640 0.010 0.000 0.196 273 D C 1.946 178.247 176.300 0.002 0.000 0.992 273 D CA 1.628 55.629 54.000 0.002 0.000 0.833 273 D CB -0.361 40.440 40.800 0.001 0.000 0.954 273 D HN 0.483 nan 8.370 nan 0.000 0.455 274 E N 1.058 121.262 120.200 0.006 0.000 2.051 274 E HA -0.137 4.218 4.350 0.010 0.000 0.192 274 E C 2.086 178.691 176.600 0.008 0.000 0.991 274 E CA 1.169 57.573 56.400 0.007 0.000 0.799 274 E CB -0.033 29.673 29.700 0.011 0.000 0.748 274 E HN 0.145 nan 8.360 nan 0.000 0.449 275 R N -0.058 120.450 120.500 0.013 0.000 2.081 275 R HA -0.081 4.265 4.340 0.010 0.000 0.235 275 R C 2.129 178.432 176.300 0.007 0.000 1.131 275 R CA 1.394 57.503 56.100 0.016 0.000 0.960 275 R CB -0.329 29.986 30.300 0.025 0.000 0.856 275 R HN 0.215 nan 8.270 nan 0.000 0.436 276 N N 0.598 119.299 118.700 0.001 0.000 2.084 276 N HA -0.139 4.607 4.740 0.010 0.000 0.190 276 N C 1.672 177.175 175.510 -0.011 0.000 1.030 276 N CA 1.236 54.282 53.050 -0.007 0.000 0.849 276 N CB -0.220 38.262 38.487 -0.009 0.000 1.012 276 N HN 0.208 nan 8.380 nan 0.000 0.423 277 R N 0.597 121.091 120.500 -0.010 0.000 2.091 277 R HA -0.074 4.272 4.340 0.010 0.000 0.238 277 R C 2.005 178.295 176.300 -0.016 0.000 1.136 277 R CA 1.028 57.120 56.100 -0.014 0.000 0.959 277 R CB -0.162 30.130 30.300 -0.012 0.000 0.856 277 R HN 0.324 nan 8.270 nan 0.000 0.437 278 Q N 0.564 120.357 119.800 -0.011 0.000 2.050 278 Q HA -0.123 4.223 4.340 0.010 0.000 0.202 278 Q C 2.235 178.222 176.000 -0.022 0.000 0.980 278 Q CA 1.414 57.207 55.803 -0.016 0.000 0.840 278 Q CB -0.242 28.493 28.738 -0.004 0.000 0.898 278 Q HN 0.428 nan 8.270 nan 0.000 0.424 279 I N 0.538 121.099 120.570 -0.015 0.000 2.226 279 I HA -0.263 3.913 4.170 0.010 0.000 0.245 279 I C 2.327 178.434 176.117 -0.017 0.000 1.100 279 I CA 1.011 62.302 61.300 -0.015 0.000 1.374 279 I CB -0.416 37.576 38.000 -0.013 0.000 1.057 279 I HN 0.073 nan 8.210 nan 0.000 0.413 280 A N 0.355 123.162 122.820 -0.021 0.000 1.908 280 A HA -0.209 4.117 4.320 0.010 0.000 0.218 280 A C 2.209 179.774 177.584 -0.031 0.000 1.181 280 A CA 1.587 53.608 52.037 -0.027 0.000 0.627 280 A CB -0.426 18.556 19.000 -0.030 0.000 0.818 280 A HN 0.372 nan 8.150 nan 0.000 0.445 281 E N -0.256 119.924 120.200 -0.033 0.000 2.152 281 E HA -0.080 4.275 4.350 0.010 0.000 0.192 281 E C 1.940 178.515 176.600 -0.042 0.000 0.983 281 E CA 0.770 57.147 56.400 -0.038 0.000 0.818 281 E CB -0.308 29.370 29.700 -0.037 0.000 0.758 281 E HN 0.749 nan 8.360 nan 0.000 0.467 282 I N 0.777 121.316 120.570 -0.052 0.000 2.252 282 I HA -0.160 4.015 4.170 0.010 0.000 0.245 282 I C 2.484 178.592 176.117 -0.014 0.000 1.102 282 I CA 1.182 62.433 61.300 -0.081 0.000 1.385 282 I CB -0.464 37.458 38.000 -0.130 0.000 1.064 282 I HN 0.097 nan 8.210 nan 0.000 0.414 283 G N 0.537 109.343 108.800 0.011 0.000 2.421 283 G HA2 -0.247 3.719 3.960 0.010 0.000 0.216 283 G HA3 -0.247 3.719 3.960 0.010 0.000 0.216 283 G C 1.864 176.771 174.900 0.012 0.000 1.171 283 G CA 0.805 45.931 45.100 0.042 0.000 0.775 283 G HN 0.481 nan 8.290 nan 0.000 0.543 284 A N 0.440 123.243 122.820 -0.029 0.000 1.933 284 A HA -0.013 4.313 4.320 0.010 0.000 0.218 284 A C 2.628 180.194 177.584 -0.030 0.000 1.175 284 A CA 2.346 54.348 52.037 -0.059 0.000 0.628 284 A CB -0.695 18.264 19.000 -0.068 0.000 0.814 284 A HN 0.440 nan 8.150 nan 0.000 0.444 285 S N -0.233 115.475 115.700 0.012 0.000 2.371 285 S HA -0.103 4.373 4.470 0.010 0.000 0.224 285 S C 1.963 176.667 174.600 0.174 0.000 1.029 285 S CA 1.417 59.665 58.200 0.080 0.000 0.978 285 S CB -0.583 62.656 63.200 0.065 0.000 0.833 285 S HN 0.740 nan 8.310 nan 0.000 0.466 286 L N 0.153 121.481 121.223 0.174 0.000 2.141 286 L HA 0.244 4.590 4.340 0.010 0.000 0.209 286 L C 2.005 179.103 176.870 0.380 0.000 1.094 286 L CA 1.482 56.496 54.840 0.291 0.000 0.763 286 L CB -0.739 41.521 42.059 0.335 0.000 0.908 286 L HN 0.254 nan 8.230 nan 0.000 0.437 287 I N 0.119 120.816 120.570 0.212 0.000 2.286 287 I HA -0.194 3.982 4.170 0.010 0.000 0.245 287 I C 2.758 178.897 176.117 0.037 0.000 1.104 287 I CA 1.431 62.774 61.300 0.072 0.000 1.397 287 I CB -0.318 37.510 38.000 -0.287 0.000 1.072 287 I HN 0.341 nan 8.210 nan 0.000 0.417 288 K N 0.265 120.628 120.400 -0.060 0.000 2.103 288 K HA -0.198 4.128 4.320 0.010 0.000 0.207 288 K C 1.567 178.020 176.600 -0.245 0.000 1.048 288 K CA 1.454 57.618 56.287 -0.205 0.000 0.930 288 K CB -0.034 32.262 32.500 -0.339 0.000 0.716 288 K HN 0.411 nan 8.250 nan 0.000 0.444 289 H N -0.934 118.188 119.070 0.086 0.000 2.519 289 H HA -0.018 4.542 4.556 0.007 0.000 0.289 289 H C 0.316 175.777 175.328 0.221 0.000 1.040 289 H CA -0.294 55.797 56.048 0.072 0.000 1.165 289 H CB -0.147 29.579 29.762 -0.059 0.000 1.462 289 H HN 0.319 nan 8.280 nan 0.000 0.555 290 W N 0.000 121.401 121.300 0.168 0.000 2.388 290 W HA 0.000 4.667 4.660 0.011 0.000 0.303 290 W CA 0.000 57.470 57.345 0.209 0.000 1.226 290 W CB 0.000 29.650 29.460 0.317 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535