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 3d4f_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELcAA DATA SEQUENCE AITMSDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ETELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GAGXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.712 174.600 0.187 0.000 1.055 26 S CA 0.000 58.252 58.200 0.087 0.000 1.107 26 S CB 0.000 63.242 63.200 0.069 0.000 0.593 27 P HA 0.307 nan 4.420 nan 0.000 0.279 27 P C -0.945 176.247 177.300 -0.180 0.000 1.282 27 P CA -0.557 62.527 63.100 -0.027 0.000 0.788 27 P CB 0.374 32.041 31.700 -0.056 0.000 1.139 28 Q N 0.151 119.728 119.800 -0.371 0.000 2.386 28 Q HA 0.025 4.366 4.340 0.001 0.000 0.282 28 Q C -1.513 174.365 176.000 -0.204 0.000 1.050 28 Q CA -1.016 54.515 55.803 -0.454 0.000 0.918 28 Q CB -0.614 27.938 28.738 -0.310 0.000 1.266 28 Q HN 0.299 nan 8.270 nan 0.000 0.423 29 P HA -0.221 nan 4.420 nan 0.000 0.216 29 P C 1.340 178.562 177.300 -0.129 0.000 1.167 29 P CA 1.450 64.506 63.100 -0.073 0.000 0.914 29 P CB 0.093 31.774 31.700 -0.031 0.000 0.793 30 L N -1.017 120.128 121.223 -0.131 0.000 2.079 30 L HA -0.193 4.148 4.340 0.001 0.000 0.210 30 L C 2.446 179.161 176.870 -0.258 0.000 1.081 30 L CA 1.425 56.153 54.840 -0.187 0.000 0.752 30 L CB -0.821 41.184 42.059 -0.091 0.000 0.896 30 L HN -0.003 nan 8.230 nan 0.000 0.433 31 E N -0.373 119.715 120.200 -0.186 0.000 2.106 31 E HA -0.246 4.105 4.350 0.001 0.000 0.192 31 E C 2.071 178.562 176.600 -0.181 0.000 0.984 31 E CA 0.961 57.258 56.400 -0.172 0.000 0.806 31 E CB -0.118 29.505 29.700 -0.129 0.000 0.750 31 E HN 0.383 nan 8.360 nan 0.000 0.458 32 Q N 0.887 120.589 119.800 -0.163 0.000 2.079 32 Q HA -0.041 4.299 4.340 0.001 0.000 0.200 32 Q C 2.116 178.000 176.000 -0.193 0.000 0.974 32 Q CA 1.057 56.777 55.803 -0.138 0.000 0.840 32 Q CB -0.336 28.347 28.738 -0.092 0.000 0.898 32 Q HN 0.286 nan 8.270 nan 0.000 0.430 33 I N 0.171 120.572 120.570 -0.282 0.000 2.163 33 I HA -0.327 3.844 4.170 0.001 0.000 0.243 33 I C 2.165 177.991 176.117 -0.485 0.000 1.085 33 I CA 1.495 62.550 61.300 -0.408 0.000 1.347 33 I CB -0.237 37.394 38.000 -0.616 0.000 1.044 33 I HN 0.188 nan 8.210 nan 0.000 0.408 34 K N 0.183 120.253 120.400 -0.551 0.000 2.057 34 K HA -0.208 4.112 4.320 0.001 0.000 0.207 34 K C 2.065 178.550 176.600 -0.192 0.000 1.049 34 K CA 1.271 57.310 56.287 -0.414 0.000 0.931 34 K CB -0.287 32.012 32.500 -0.336 0.000 0.714 34 K HN 0.109 nan 8.250 nan 0.000 0.440 35 L N 1.086 122.213 121.223 -0.160 0.000 2.083 35 L HA -0.170 4.170 4.340 0.001 0.000 0.209 35 L C 1.981 178.809 176.870 -0.071 0.000 1.083 35 L CA 1.693 56.478 54.840 -0.092 0.000 0.752 35 L CB -0.395 41.615 42.059 -0.081 0.000 0.899 35 L HN 0.027 nan 8.230 nan 0.000 0.433 36 S N -0.749 114.897 115.700 -0.090 0.000 2.382 36 S HA -0.167 4.303 4.470 0.001 0.000 0.228 36 S C 1.773 176.363 174.600 -0.016 0.000 1.027 36 S CA 1.278 59.447 58.200 -0.052 0.000 0.991 36 S CB -0.264 62.899 63.200 -0.062 0.000 0.823 36 S HN 0.532 nan 8.310 nan 0.000 0.469 37 E N 0.851 121.042 120.200 -0.015 0.000 2.110 37 E HA -0.110 4.240 4.350 0.001 0.000 0.193 37 E C 2.263 178.890 176.600 0.044 0.000 0.988 37 E CA 1.078 57.511 56.400 0.056 0.000 0.804 37 E CB -0.213 29.560 29.700 0.122 0.000 0.745 37 E HN 0.419 nan 8.360 nan 0.000 0.458 38 S N 0.776 116.486 115.700 0.016 0.000 2.356 38 S HA -0.211 4.260 4.470 0.001 0.000 0.223 38 S C 1.981 176.589 174.600 0.013 0.000 1.032 38 S CA 1.350 59.559 58.200 0.016 0.000 1.005 38 S CB -0.030 63.170 63.200 -0.000 0.000 0.867 38 S HN 0.227 nan 8.310 nan 0.000 0.449 39 Q N -0.073 119.729 119.800 0.003 0.000 2.172 39 Q HA 0.095 4.436 4.340 0.001 0.000 0.200 39 Q C 2.095 178.103 176.000 0.013 0.000 0.964 39 Q CA 1.103 56.908 55.803 0.004 0.000 0.855 39 Q CB -0.140 28.595 28.738 -0.005 0.000 0.918 39 Q HN 0.519 nan 8.270 nan 0.000 0.444 40 L N -0.554 120.682 121.223 0.021 0.000 2.477 40 L HA 0.088 4.429 4.340 0.001 0.000 0.220 40 L C 0.554 177.448 176.870 0.040 0.000 1.106 40 L CA -0.055 54.804 54.840 0.031 0.000 0.851 40 L CB 0.275 42.359 42.059 0.041 0.000 0.994 40 L HN 0.007 nan 8.230 nan 0.000 0.462 41 S N -0.061 115.666 115.700 0.044 0.000 3.635 41 S HA -0.139 4.332 4.470 0.001 0.000 0.328 41 S C 0.403 175.040 174.600 0.063 0.000 1.135 41 S CA 0.479 58.708 58.200 0.048 0.000 0.942 41 S CB -1.632 61.590 63.200 0.036 0.000 0.930 41 S HN 0.695 nan 8.310 nan 0.000 0.512 42 G N -0.290 108.560 108.800 0.083 0.000 2.714 42 G HA2 0.697 4.657 3.960 0.001 0.000 0.292 42 G HA3 0.697 4.657 3.960 0.001 0.000 0.292 42 G C -0.848 174.149 174.900 0.162 0.000 1.308 42 G CA -1.063 44.102 45.100 0.109 0.000 0.964 42 G HN 0.260 nan 8.290 nan 0.000 0.484 43 R N -0.516 120.109 120.500 0.207 0.000 2.297 43 R HA 0.524 4.865 4.340 0.001 0.000 0.308 43 R C -0.786 175.788 176.300 0.457 0.000 1.029 43 R CA -0.395 55.896 56.100 0.318 0.000 0.929 43 R CB 1.768 32.223 30.300 0.258 0.000 1.046 43 R HN 0.229 nan 8.270 nan 0.000 0.461 44 V N 1.839 122.036 119.914 0.472 0.000 2.581 44 V HA 0.599 4.719 4.120 0.001 0.000 0.303 44 V C 0.385 176.711 176.094 0.387 0.000 1.041 44 V CA -0.701 61.800 62.300 0.335 0.000 0.907 44 V CB 2.003 33.949 31.823 0.206 0.000 0.994 44 V HN 0.946 nan 8.190 nan 0.000 0.442 45 G N 4.400 113.088 108.800 -0.188 0.000 2.590 45 G HA2 0.704 4.665 3.960 0.001 0.000 0.310 45 G HA3 0.704 4.665 3.960 0.001 0.000 0.310 45 G C -1.069 173.760 174.900 -0.118 0.000 1.347 45 G CA -0.427 44.495 45.100 -0.297 0.000 0.963 45 G HN 0.489 nan 8.290 nan 0.000 0.494 46 M N 2.725 122.379 119.600 0.090 0.000 2.413 46 M HA 0.700 5.180 4.480 0.001 0.000 0.287 46 M C -2.394 173.953 176.300 0.078 0.000 1.186 46 M CA -0.874 54.458 55.300 0.054 0.000 0.927 46 M CB 2.338 34.980 32.600 0.069 0.000 1.715 46 M HN 0.517 nan 8.290 nan 0.000 0.478 47 I N 2.643 123.235 120.570 0.036 0.000 2.656 47 I HA 0.434 4.605 4.170 0.001 0.000 0.292 47 I C -1.379 174.750 176.117 0.020 0.000 1.144 47 I CA 0.040 61.364 61.300 0.040 0.000 1.038 47 I CB 2.050 40.078 38.000 0.045 0.000 1.244 47 I HN 0.803 nan 8.210 nan 0.000 0.420 48 E N 8.547 128.753 120.200 0.010 0.000 2.165 48 E HA 0.546 4.897 4.350 0.001 0.000 0.266 48 E C -1.699 174.885 176.600 -0.026 0.000 0.889 48 E CA -0.748 55.646 56.400 -0.011 0.000 0.756 48 E CB 1.436 31.110 29.700 -0.044 0.000 1.131 48 E HN 0.709 nan 8.360 nan 0.000 0.411 49 M N 4.477 124.068 119.600 -0.015 0.000 2.446 49 M HA 0.276 4.757 4.480 0.001 0.000 0.294 49 M C -1.363 174.928 176.300 -0.016 0.000 1.158 49 M CA -0.743 54.547 55.300 -0.017 0.000 0.899 49 M CB 2.044 34.647 32.600 0.005 0.000 1.687 49 M HN 0.499 nan 8.290 nan 0.000 0.455 50 D N 3.489 123.870 120.400 -0.030 0.000 2.417 50 D HA 0.020 4.660 4.640 0.001 0.000 0.250 50 D C 0.698 176.996 176.300 -0.004 0.000 1.166 50 D CA -0.027 53.960 54.000 -0.021 0.000 0.881 50 D CB 1.205 41.986 40.800 -0.031 0.000 1.164 50 D HN 0.729 nan 8.370 nan 0.000 0.467 51 L N 5.780 127.005 121.223 0.004 0.000 2.056 51 L HA -0.087 4.253 4.340 0.001 0.000 0.207 51 L C 2.172 179.038 176.870 -0.007 0.000 1.078 51 L CA 2.184 57.024 54.840 0.000 0.000 0.749 51 L CB -0.650 41.403 42.059 -0.010 0.000 0.901 51 L HN 0.572 nan 8.230 nan 0.000 0.433 52 A N -1.195 121.616 122.820 -0.014 0.000 1.898 52 A HA -0.150 4.170 4.320 0.001 0.000 0.216 52 A C 2.392 179.969 177.584 -0.011 0.000 1.181 52 A CA 2.006 54.034 52.037 -0.015 0.000 0.620 52 A CB -0.741 18.248 19.000 -0.019 0.000 0.819 52 A HN 0.635 nan 8.150 nan 0.000 0.442 53 S N -3.568 112.125 115.700 -0.011 0.000 2.524 53 S HA 0.427 4.897 4.470 0.001 0.000 0.222 53 S C 1.389 175.984 174.600 -0.008 0.000 1.040 53 S CA 1.169 59.363 58.200 -0.010 0.000 0.915 53 S CB 0.291 63.483 63.200 -0.013 0.000 0.831 53 S HN 1.936 nan 8.310 nan 0.000 0.492 54 G N 1.961 110.756 108.800 -0.008 0.000 2.157 54 G HA2 -0.286 3.674 3.960 0.001 0.000 0.239 54 G HA3 -0.286 3.674 3.960 0.001 0.000 0.239 54 G C 0.050 174.944 174.900 -0.009 0.000 0.982 54 G CA 0.065 45.162 45.100 -0.004 0.000 0.650 54 G HN 0.776 nan 8.290 nan 0.000 0.527 55 R N 1.155 121.645 120.500 -0.017 0.000 2.484 55 R HA 0.336 4.676 4.340 0.001 0.000 0.293 55 R C -0.301 175.983 176.300 -0.026 0.000 1.023 55 R CA 0.703 56.789 56.100 -0.022 0.000 1.037 55 R CB 0.065 30.347 30.300 -0.031 0.000 0.951 55 R HN 0.105 nan 8.270 nan 0.000 0.418 56 T N 6.448 120.990 114.554 -0.020 0.000 2.749 56 T HA 0.161 4.511 4.350 0.001 0.000 0.295 56 T C 1.001 175.683 174.700 -0.029 0.000 0.936 56 T CA -0.473 61.617 62.100 -0.017 0.000 1.060 56 T CB 1.061 69.928 68.868 -0.002 0.000 0.904 56 T HN 0.529 nan 8.240 nan 0.000 0.500 57 L N 2.702 123.897 121.223 -0.046 0.000 2.262 57 L HA 0.239 4.579 4.340 0.001 0.000 0.197 57 L C 1.181 178.029 176.870 -0.038 0.000 1.073 57 L CA 0.847 55.648 54.840 -0.064 0.000 0.800 57 L CB 0.204 42.186 42.059 -0.128 0.000 0.987 57 L HN 0.541 nan 8.230 nan 0.000 0.470 58 T N 0.002 114.543 114.554 -0.021 0.000 2.848 58 T HA 0.788 5.139 4.350 0.001 0.000 0.285 58 T C -0.903 173.828 174.700 0.051 0.000 0.995 58 T CA -0.530 61.579 62.100 0.015 0.000 0.970 58 T CB 1.985 70.856 68.868 0.005 0.000 0.976 58 T HN 0.095 nan 8.240 nan 0.000 0.441 59 A N 2.937 125.813 122.820 0.094 0.000 2.402 59 A HA 0.701 5.021 4.320 0.001 0.000 0.291 59 A C -1.755 175.957 177.584 0.213 0.000 1.051 59 A CA -0.796 51.311 52.037 0.116 0.000 0.716 59 A CB 1.429 20.469 19.000 0.066 0.000 1.223 59 A HN 0.841 nan 8.150 nan 0.000 0.425 60 W N 4.273 125.582 121.300 0.016 0.000 2.756 60 W HA 0.420 5.081 4.660 0.001 0.000 0.333 60 W C -0.174 176.386 176.519 0.068 0.000 1.025 60 W CA -0.566 56.798 57.345 0.032 0.000 1.246 60 W CB 0.948 30.419 29.460 0.018 0.000 1.358 60 W HN 0.971 nan 8.180 nan 0.000 0.444 61 R N 2.660 122.865 120.500 -0.491 0.000 3.516 61 R HA -0.248 4.093 4.340 0.001 0.000 0.271 61 R C 1.101 177.420 176.300 0.032 0.000 1.098 61 R CA 0.869 56.806 56.100 -0.271 0.000 0.732 61 R CB -1.800 28.387 30.300 -0.188 0.000 1.152 61 R HN 0.493 nan 8.270 nan 0.000 0.455 62 A N 0.276 123.105 122.820 0.016 0.000 2.070 62 A HA -0.143 4.178 4.320 0.001 0.000 0.220 62 A C 1.311 178.944 177.584 0.081 0.000 1.159 62 A CA 1.426 53.507 52.037 0.072 0.000 0.656 62 A CB 0.078 19.108 19.000 0.051 0.000 0.800 62 A HN 0.336 nan 8.150 nan 0.000 0.453 63 D N -0.114 120.312 120.400 0.044 0.000 2.402 63 D HA 0.121 4.762 4.640 0.001 0.000 0.216 63 D C -0.100 176.216 176.300 0.027 0.000 1.128 63 D CA 0.042 54.061 54.000 0.032 0.000 0.833 63 D CB 0.288 41.086 40.800 -0.003 0.000 0.971 63 D HN 0.585 nan 8.370 nan 0.000 0.503 64 E N 0.851 121.093 120.200 0.071 0.000 2.283 64 E HA 0.342 4.692 4.350 0.001 0.000 0.271 64 E C 0.215 176.806 176.600 -0.015 0.000 1.031 64 E CA -0.592 55.800 56.400 -0.014 0.000 0.868 64 E CB 1.907 31.567 29.700 -0.067 0.000 1.094 64 E HN -0.142 nan 8.360 nan 0.000 0.401 65 R N 1.592 121.969 120.500 -0.206 0.000 2.390 65 R HA 0.372 4.713 4.340 0.001 0.000 0.291 65 R C -0.802 175.188 176.300 -0.517 0.000 1.070 65 R CA 0.092 56.068 56.100 -0.207 0.000 1.014 65 R CB 0.445 30.642 30.300 -0.172 0.000 1.007 65 R HN 0.325 nan 8.270 nan 0.000 0.466 66 F N 2.185 122.030 119.950 -0.176 0.000 2.578 66 F HA 0.348 4.876 4.527 0.001 0.000 0.311 66 F C -2.108 173.495 175.800 -0.328 0.000 1.094 66 F CA -2.839 55.018 58.000 -0.239 0.000 0.923 66 F CB 1.969 40.773 39.000 -0.325 0.000 1.230 66 F HN 0.304 nan 8.300 nan 0.000 0.450 67 P HA 0.210 nan 4.420 nan 0.000 0.267 67 P C 0.488 177.707 177.300 -0.135 0.000 1.205 67 P CA 0.092 63.149 63.100 -0.071 0.000 0.765 67 P CB 0.618 32.318 31.700 -0.000 0.000 0.828 68 M N 2.019 121.566 119.600 -0.089 0.000 2.254 68 M HA -0.084 4.396 4.480 0.001 0.000 0.265 68 M C 0.973 177.401 176.300 0.213 0.000 1.066 68 M CA 1.357 56.679 55.300 0.036 0.000 1.123 68 M CB -0.494 32.182 32.600 0.128 0.000 1.388 68 M HN 0.439 nan 8.290 nan 0.000 0.425 69 M N -1.428 118.265 119.600 0.154 0.000 7.319 69 M HA -0.349 4.131 4.480 0.001 0.000 0.116 69 M C 1.150 177.631 176.300 0.302 0.000 0.480 69 M CA 1.332 56.744 55.300 0.186 0.000 1.311 69 M CB -1.367 31.338 32.600 0.175 0.000 0.421 69 M HN 0.141 nan 8.290 nan 0.000 0.290 70 S N -0.356 115.488 115.700 0.240 0.000 2.500 70 S HA -0.103 4.368 4.470 0.001 0.000 0.239 70 S C 1.579 176.263 174.600 0.139 0.000 0.989 70 S CA 1.648 59.974 58.200 0.210 0.000 0.951 70 S CB -0.870 62.397 63.200 0.111 0.000 0.759 70 S HN 0.824 nan 8.310 nan 0.000 0.523 71 T N 0.731 115.404 114.554 0.199 0.000 3.007 71 T HA -0.106 4.245 4.350 0.001 0.000 0.270 71 T C 1.528 176.310 174.700 0.137 0.000 1.107 71 T CA 0.854 63.047 62.100 0.156 0.000 1.118 71 T CB -0.911 68.100 68.868 0.238 0.000 0.889 71 T HN 0.574 nan 8.240 nan 0.000 0.506 72 F N 2.000 122.001 119.950 0.086 0.000 2.333 72 F HA 0.199 4.726 4.527 0.001 0.000 0.300 72 F C 1.892 177.713 175.800 0.035 0.000 1.083 72 F CA 0.409 58.443 58.000 0.057 0.000 1.395 72 F CB -0.504 38.510 39.000 0.024 0.000 1.056 72 F HN 0.041 nan 8.300 nan 0.000 0.529 73 K N 0.805 120.660 120.400 -0.909 0.000 2.209 73 K HA -0.076 4.244 4.320 0.001 0.000 0.204 73 K C 1.993 178.366 176.600 -0.379 0.000 1.048 73 K CA 1.293 57.055 56.287 -0.875 0.000 0.940 73 K CB -0.297 31.834 32.500 -0.616 0.000 0.729 73 K HN 0.310 nan 8.250 nan 0.000 0.451 74 V N 0.581 120.389 119.914 -0.176 0.000 2.379 74 V HA -0.186 3.935 4.120 0.001 0.000 0.245 74 V C 2.166 178.267 176.094 0.010 0.000 1.044 74 V CA 1.298 63.578 62.300 -0.033 0.000 1.036 74 V CB -0.199 31.648 31.823 0.040 0.000 0.664 74 V HN 0.059 nan 8.190 nan 0.000 0.453 75 V N -0.020 119.913 119.914 0.032 0.000 2.358 75 V HA -0.227 3.894 4.120 0.001 0.000 0.246 75 V C 2.403 178.525 176.094 0.047 0.000 1.047 75 V CA 1.943 64.313 62.300 0.118 0.000 1.035 75 V CB -0.615 31.322 31.823 0.191 0.000 0.658 75 V HN 0.522 nan 8.190 nan 0.000 0.452 76 L N 0.260 121.452 121.223 -0.051 0.000 1.990 76 L HA -0.217 4.123 4.340 0.001 0.000 0.213 76 L C 2.325 179.109 176.870 -0.143 0.000 1.072 76 L CA 2.354 57.130 54.840 -0.106 0.000 0.755 76 L CB -0.987 40.936 42.059 -0.228 0.000 0.889 76 L HN 0.360 nan 8.230 nan 0.000 0.432 77 c N 0.191 118.713 118.600 -0.130 0.000 2.432 77 c HA 0.051 4.622 4.570 0.001 0.000 0.282 77 c C 2.706 176.820 174.090 0.040 0.000 1.388 77 c CA 0.384 56.678 56.329 -0.059 0.000 1.777 77 c CB -1.963 40.486 42.510 -0.102 0.000 1.882 77 c HN 0.792 nan 8.230 nan 0.000 0.520 78 G N 0.437 109.248 108.800 0.019 0.000 2.408 78 G HA2 0.016 3.976 3.960 0.001 0.000 0.217 78 G HA3 0.016 3.976 3.960 0.001 0.000 0.217 78 G C 1.851 176.624 174.900 -0.212 0.000 1.150 78 G CA 0.903 46.030 45.100 0.045 0.000 0.776 78 G HN 0.573 nan 8.290 nan 0.000 0.542 79 A N 0.200 122.674 122.820 -0.576 0.000 1.930 79 A HA 0.130 4.450 4.320 0.001 0.000 0.217 79 A C 2.581 179.882 177.584 -0.471 0.000 1.175 79 A CA 1.641 52.989 52.037 -1.150 0.000 0.627 79 A CB -0.540 17.823 19.000 -1.061 0.000 0.815 79 A HN 0.224 nan 8.150 nan 0.000 0.443 80 V N 0.193 119.963 119.914 -0.241 0.000 2.295 80 V HA -0.266 3.854 4.120 0.001 0.000 0.246 80 V C 2.555 178.626 176.094 -0.039 0.000 1.049 80 V CA 2.016 64.254 62.300 -0.104 0.000 1.024 80 V CB -0.794 30.999 31.823 -0.050 0.000 0.648 80 V HN 0.577 nan 8.190 nan 0.000 0.447 81 L N 0.090 121.317 121.223 0.007 0.000 2.131 81 L HA -0.165 4.175 4.340 0.001 0.000 0.210 81 L C 2.680 179.561 176.870 0.018 0.000 1.092 81 L CA 1.445 56.310 54.840 0.043 0.000 0.759 81 L CB -0.765 41.339 42.059 0.075 0.000 0.903 81 L HN 0.367 nan 8.230 nan 0.000 0.435 82 A N 0.123 122.936 122.820 -0.013 0.000 1.933 82 A HA -0.187 4.133 4.320 0.001 0.000 0.218 82 A C 2.397 179.996 177.584 0.025 0.000 1.175 82 A CA 1.364 53.426 52.037 0.042 0.000 0.628 82 A CB -0.394 18.671 19.000 0.108 0.000 0.814 82 A HN 0.334 nan 8.150 nan 0.000 0.444 83 R N -0.753 119.737 120.500 -0.018 0.000 2.092 83 R HA -0.041 4.300 4.340 0.001 0.000 0.231 83 R C 1.995 178.304 176.300 0.014 0.000 1.119 83 R CA 1.286 57.386 56.100 -0.000 0.000 0.970 83 R CB -0.479 29.809 30.300 -0.019 0.000 0.864 83 R HN 0.391 nan 8.270 nan 0.000 0.440 84 V N 1.634 121.557 119.914 0.016 0.000 2.343 84 V HA -0.233 3.887 4.120 0.001 0.000 0.247 84 V C 1.513 177.621 176.094 0.022 0.000 1.051 84 V CA 1.903 64.216 62.300 0.023 0.000 1.036 84 V CB -0.418 31.423 31.823 0.031 0.000 0.654 84 V HN 0.237 nan 8.190 nan 0.000 0.451 85 D N 0.613 121.028 120.400 0.025 0.000 2.182 85 D HA -0.113 4.528 4.640 0.001 0.000 0.201 85 D C 2.025 178.342 176.300 0.028 0.000 0.986 85 D CA 1.625 55.641 54.000 0.026 0.000 0.847 85 D CB -0.222 40.600 40.800 0.035 0.000 0.942 85 D HN 0.478 nan 8.370 nan 0.000 0.467 86 A N -0.512 122.327 122.820 0.032 0.000 2.208 86 A HA 0.392 4.713 4.320 0.001 0.000 0.209 86 A C 1.773 179.372 177.584 0.026 0.000 1.161 86 A CA 1.105 53.161 52.037 0.032 0.000 0.782 86 A CB -0.160 18.863 19.000 0.039 0.000 0.816 86 A HN 0.252 nan 8.150 nan 0.000 0.477 87 G N -0.657 108.157 108.800 0.023 0.000 2.143 87 G HA2 -0.221 3.739 3.960 0.001 0.000 0.249 87 G HA3 -0.221 3.739 3.960 0.001 0.000 0.249 87 G C 0.258 175.171 174.900 0.021 0.000 0.981 87 G CA 0.481 45.593 45.100 0.020 0.000 0.665 87 G HN 0.453 nan 8.290 nan 0.000 0.528 88 D N -0.057 120.356 120.400 0.022 0.000 2.349 88 D HA 0.304 4.945 4.640 0.001 0.000 0.214 88 D C 0.848 177.160 176.300 0.020 0.000 1.063 88 D CA 0.935 54.948 54.000 0.022 0.000 0.847 88 D CB 0.839 41.653 40.800 0.023 0.000 0.933 88 D HN 0.587 nan 8.370 nan 0.000 0.513 89 E N 0.132 120.344 120.200 0.020 0.000 2.412 89 E HA 0.330 4.681 4.350 0.001 0.000 0.279 89 E C -1.734 174.880 176.600 0.024 0.000 0.984 89 E CA -0.554 55.859 56.400 0.021 0.000 0.788 89 E CB 1.565 31.274 29.700 0.015 0.000 1.277 89 E HN -0.236 nan 8.360 nan 0.000 0.455 90 Q N 2.344 122.160 119.800 0.027 0.000 2.347 90 Q HA 0.431 4.772 4.340 0.001 0.000 0.271 90 Q C 0.332 176.354 176.000 0.038 0.000 1.064 90 Q CA -0.513 55.307 55.803 0.030 0.000 0.800 90 Q CB 2.087 30.840 28.738 0.026 0.000 1.304 90 Q HN 0.547 nan 8.270 nan 0.000 0.438 91 L N 1.140 122.392 121.223 0.049 0.000 2.275 91 L HA -0.158 4.182 4.340 0.001 0.000 0.215 91 L C 1.105 178.006 176.870 0.051 0.000 1.119 91 L CA 1.170 56.053 54.840 0.072 0.000 0.790 91 L CB 0.032 42.152 42.059 0.102 0.000 0.919 91 L HN 0.716 nan 8.230 nan 0.000 0.443 92 E N -0.332 119.889 120.200 0.036 0.000 2.285 92 E HA -0.063 4.288 4.350 0.001 0.000 0.194 92 E C 0.905 177.516 176.600 0.018 0.000 0.997 92 E CA -0.006 56.409 56.400 0.025 0.000 0.845 92 E CB -0.015 29.698 29.700 0.022 0.000 0.782 92 E HN 0.187 nan 8.360 nan 0.000 0.491 93 R N 1.856 122.368 120.500 0.021 0.000 2.480 93 R HA -0.034 4.306 4.340 0.001 0.000 0.303 93 R C -0.288 176.016 176.300 0.006 0.000 0.985 93 R CA 0.056 56.169 56.100 0.021 0.000 1.051 93 R CB 0.273 30.589 30.300 0.026 0.000 0.935 93 R HN -0.238 nan 8.270 nan 0.000 0.410 94 K N 4.984 125.385 120.400 0.002 0.000 2.234 94 K HA 0.228 4.548 4.320 0.001 0.000 0.282 94 K C -0.799 175.759 176.600 -0.071 0.000 1.039 94 K CA -0.145 56.105 56.287 -0.062 0.000 0.928 94 K CB 0.702 33.162 32.500 -0.067 0.000 1.039 94 K HN 0.503 nan 8.250 nan 0.000 0.470 95 I N 5.110 125.617 120.570 -0.106 0.000 2.378 95 I HA 0.233 4.403 4.170 0.001 0.000 0.291 95 I C -0.092 175.968 176.117 -0.096 0.000 0.992 95 I CA -0.844 60.449 61.300 -0.012 0.000 1.154 95 I CB 1.186 39.224 38.000 0.063 0.000 1.315 95 I HN 0.549 nan 8.210 nan 0.000 0.448 96 H N 6.357 125.487 119.070 0.100 0.000 2.467 96 H HA 0.427 4.983 4.556 0.001 0.000 0.326 96 H C -1.115 174.258 175.328 0.076 0.000 1.094 96 H CA -0.270 55.776 56.048 -0.002 0.000 1.253 96 H CB 1.684 31.420 29.762 -0.044 0.000 1.439 96 H HN 0.507 nan 8.280 nan 0.000 0.479 97 Y N -0.228 120.127 120.300 0.091 0.000 2.698 97 Y HA 0.665 5.216 4.550 0.001 0.000 0.332 97 Y C -0.388 175.541 175.900 0.049 0.000 1.119 97 Y CA -1.433 56.700 58.100 0.054 0.000 1.109 97 Y CB 1.153 39.628 38.460 0.025 0.000 1.308 97 Y HN 0.323 nan 8.280 nan 0.000 0.499 98 R N 0.007 120.628 120.500 0.200 0.000 2.828 98 R HA 0.293 4.633 4.340 0.001 0.000 0.264 98 R C 0.723 177.109 176.300 0.142 0.000 1.022 98 R CA -0.956 55.203 56.100 0.099 0.000 1.021 98 R CB 1.697 32.033 30.300 0.060 0.000 1.163 98 R HN 0.908 nan 8.270 nan 0.000 0.494 99 Q N 1.090 120.936 119.800 0.077 0.000 2.170 99 Q HA -0.237 4.104 4.340 0.001 0.000 0.203 99 Q C 1.614 177.651 176.000 0.061 0.000 0.976 99 Q CA 1.886 57.734 55.803 0.075 0.000 0.858 99 Q CB 0.232 28.992 28.738 0.037 0.000 0.907 99 Q HN 0.593 nan 8.270 nan 0.000 0.433 100 Q N -0.700 119.126 119.800 0.044 0.000 2.437 100 Q HA -0.151 4.189 4.340 0.001 0.000 0.210 100 Q C 0.398 176.409 176.000 0.017 0.000 0.972 100 Q CA 1.241 57.057 55.803 0.022 0.000 0.903 100 Q CB 0.141 28.884 28.738 0.010 0.000 0.967 100 Q HN 0.337 nan 8.270 nan 0.000 0.486 101 D N 0.867 121.294 120.400 0.046 0.000 2.348 101 D HA 0.127 4.767 4.640 0.001 0.000 0.211 101 D C 0.331 176.633 176.300 0.003 0.000 0.998 101 D CA 0.239 54.252 54.000 0.021 0.000 0.873 101 D CB 0.243 41.081 40.800 0.064 0.000 0.925 101 D HN 0.269 nan 8.370 nan 0.000 0.524 102 L N 1.364 122.605 121.223 0.029 0.000 2.397 102 L HA 0.216 4.557 4.340 0.001 0.000 0.271 102 L C 0.619 177.495 176.870 0.009 0.000 1.148 102 L CA -0.560 54.288 54.840 0.013 0.000 0.825 102 L CB 1.170 43.252 42.059 0.038 0.000 1.117 102 L HN -0.179 nan 8.230 nan 0.000 0.456 103 V N -1.476 118.446 119.914 0.013 0.000 3.204 103 V HA 0.450 4.571 4.120 0.001 0.000 0.316 103 V C -0.297 175.828 176.094 0.051 0.000 1.160 103 V CA -1.100 61.219 62.300 0.032 0.000 1.044 103 V CB 1.660 33.511 31.823 0.047 0.000 1.136 103 V HN 0.645 nan 8.190 nan 0.000 0.455 104 D N 0.773 121.217 120.400 0.072 0.000 2.520 104 D HA 0.078 4.719 4.640 0.001 0.000 0.243 104 D C -0.465 175.945 176.300 0.182 0.000 1.160 104 D CA 1.132 55.197 54.000 0.107 0.000 0.877 104 D CB -0.648 40.212 40.800 0.099 0.000 1.150 104 D HN 0.957 nan 8.370 nan 0.000 0.494 105 Y N 2.135 122.448 120.300 0.022 0.000 2.837 105 Y HA -0.240 4.310 4.550 0.001 0.000 0.059 105 Y C -0.902 175.008 175.900 0.017 0.000 2.038 105 Y CA 0.507 58.619 58.100 0.020 0.000 1.146 105 Y CB -1.333 37.141 38.460 0.023 0.000 1.814 105 Y HN 0.334 nan 8.280 nan 0.000 0.301 106 S N 6.683 122.179 115.700 -0.339 0.000 2.300 106 S HA 0.219 4.689 4.470 0.001 0.000 0.172 106 S C -1.366 173.053 174.600 -0.301 0.000 1.484 106 S CA -0.132 57.913 58.200 -0.259 0.000 1.265 106 S CB 1.164 64.302 63.200 -0.103 0.000 1.313 106 S HN 0.556 nan 8.310 nan 0.000 0.387 107 P HA -0.098 nan 4.420 nan 0.000 0.218 107 P C 1.144 178.359 177.300 -0.142 0.000 1.148 107 P CA 1.058 63.960 63.100 -0.329 0.000 0.822 107 P CB 0.177 31.639 31.700 -0.397 0.000 0.784 108 V N 0.570 120.426 119.914 -0.097 0.000 2.581 108 V HA -0.086 4.034 4.120 0.001 0.000 0.240 108 V C 2.918 179.088 176.094 0.126 0.000 1.054 108 V CA 1.786 64.102 62.300 0.027 0.000 1.076 108 V CB -1.338 30.501 31.823 0.027 0.000 0.748 108 V HN 0.205 nan 8.190 nan 0.000 0.474 109 S N 2.013 117.752 115.700 0.065 0.000 2.419 109 S HA -0.269 4.202 4.470 0.001 0.000 0.233 109 S C 1.771 176.507 174.600 0.226 0.000 1.016 109 S CA 1.682 59.974 58.200 0.153 0.000 0.974 109 S CB -0.637 62.509 63.200 -0.090 0.000 0.786 109 S HN 0.873 nan 8.310 nan 0.000 0.492 110 E N 1.581 121.828 120.200 0.079 0.000 2.409 110 E HA -0.075 4.276 4.350 0.001 0.000 0.198 110 E C 1.592 178.191 176.600 -0.001 0.000 1.024 110 E CA 0.714 57.148 56.400 0.057 0.000 0.861 110 E CB -0.288 29.408 29.700 -0.006 0.000 0.788 110 E HN 0.543 nan 8.360 nan 0.000 0.521 111 K N -0.091 120.269 120.400 -0.067 0.000 2.393 111 K HA 0.061 4.381 4.320 0.001 0.000 0.193 111 K C 0.043 176.336 176.600 -0.511 0.000 1.026 111 K CA 0.365 56.483 56.287 -0.283 0.000 1.064 111 K CB 0.227 32.501 32.500 -0.377 0.000 0.833 111 K HN 0.298 nan 8.250 nan 0.000 0.521 112 H N -0.104 118.992 119.070 0.042 0.000 2.528 112 H HA 0.199 4.756 4.556 0.001 0.000 0.256 112 H C 0.861 176.072 175.328 -0.194 0.000 1.204 112 H CA -0.204 55.834 56.048 -0.018 0.000 0.955 112 H CB 0.254 30.043 29.762 0.045 0.000 1.817 112 H HN -0.057 nan 8.280 nan 0.000 0.579 113 L N -0.312 120.839 121.223 -0.121 0.000 2.217 113 L HA -0.038 4.303 4.340 0.001 0.000 0.211 113 L C 2.293 179.063 176.870 -0.167 0.000 1.107 113 L CA 1.139 55.844 54.840 -0.225 0.000 0.783 113 L CB -0.055 41.948 42.059 -0.093 0.000 0.919 113 L HN 0.497 nan 8.230 nan 0.000 0.442 114 A N 0.135 122.906 122.820 -0.081 0.000 1.943 114 A HA -0.121 4.199 4.320 0.001 0.000 0.213 114 A C 1.781 179.384 177.584 0.031 0.000 1.181 114 A CA 1.296 53.315 52.037 -0.030 0.000 0.653 114 A CB -0.123 18.864 19.000 -0.021 0.000 0.833 114 A HN 0.518 nan 8.150 nan 0.000 0.451 115 D N -1.796 118.634 120.400 0.051 0.000 2.407 115 D HA 0.342 4.982 4.640 0.001 0.000 0.208 115 D C 0.987 177.294 176.300 0.012 0.000 1.083 115 D CA 0.828 54.893 54.000 0.109 0.000 0.844 115 D CB -0.312 40.556 40.800 0.113 0.000 0.967 115 D HN 0.826 nan 8.370 nan 0.000 0.506 116 G N 0.469 109.192 108.800 -0.129 0.000 2.782 116 G HA2 -0.132 3.829 3.960 0.001 0.000 0.228 116 G HA3 -0.132 3.829 3.960 0.001 0.000 0.228 116 G C -0.746 174.064 174.900 -0.149 0.000 1.372 116 G CA -0.090 44.805 45.100 -0.343 0.000 0.862 116 G HN 0.255 nan 8.290 nan 0.000 0.547 117 M N 0.551 120.101 119.600 -0.083 0.000 2.484 117 M HA 0.474 4.954 4.480 0.001 0.000 0.289 117 M C 0.652 176.898 176.300 -0.090 0.000 1.206 117 M CA -0.371 54.867 55.300 -0.104 0.000 0.892 117 M CB 2.670 35.251 32.600 -0.032 0.000 1.712 117 M HN 1.120 nan 8.290 nan 0.000 0.462 118 T N -1.097 113.403 114.554 -0.090 0.000 2.828 118 T HA 0.290 4.640 4.350 0.001 0.000 0.290 118 T C 1.097 175.775 174.700 -0.037 0.000 1.019 118 T CA -0.858 61.213 62.100 -0.048 0.000 1.031 118 T CB 0.919 69.773 68.868 -0.022 0.000 1.001 118 T HN 0.412 nan 8.240 nan 0.000 0.531 119 V N 2.472 122.378 119.914 -0.014 0.000 2.332 119 V HA -0.088 4.033 4.120 0.001 0.000 0.248 119 V C 2.900 178.988 176.094 -0.009 0.000 1.055 119 V CA 2.487 64.778 62.300 -0.015 0.000 1.038 119 V CB -1.575 30.254 31.823 0.010 0.000 0.651 119 V HN 1.133 nan 8.190 nan 0.000 0.450 120 G N -1.002 107.835 108.800 0.062 0.000 2.418 120 G HA2 -0.237 3.724 3.960 0.001 0.000 0.217 120 G HA3 -0.237 3.724 3.960 0.001 0.000 0.217 120 G C 1.485 176.427 174.900 0.070 0.000 1.158 120 G CA 0.823 46.028 45.100 0.175 0.000 0.771 120 G HN 0.562 nan 8.290 nan 0.000 0.545 121 E N -0.149 120.050 120.200 -0.001 0.000 2.110 121 E HA -0.027 4.323 4.350 0.001 0.000 0.193 121 E C 2.568 179.082 176.600 -0.142 0.000 0.988 121 E CA 0.383 56.747 56.400 -0.060 0.000 0.804 121 E CB -0.136 29.507 29.700 -0.095 0.000 0.745 121 E HN 0.407 nan 8.360 nan 0.000 0.458 122 L N 0.055 121.186 121.223 -0.154 0.000 2.056 122 L HA -0.213 4.127 4.340 0.001 0.000 0.207 122 L C 2.605 179.287 176.870 -0.314 0.000 1.078 122 L CA 0.697 55.419 54.840 -0.196 0.000 0.749 122 L CB -0.318 41.644 42.059 -0.161 0.000 0.901 122 L HN 0.290 nan 8.230 nan 0.000 0.433 123 c N -0.417 117.913 118.600 -0.450 0.000 2.446 123 c HA -0.121 4.449 4.570 0.001 0.000 0.277 123 c C 3.138 176.597 174.090 -1.051 0.000 1.275 123 c CA 0.735 56.553 56.329 -0.852 0.000 1.727 123 c CB -0.865 40.805 42.510 -1.399 0.000 2.010 123 c HN 0.615 nan 8.230 nan 0.000 0.486 124 A N 0.283 122.583 122.820 -0.868 0.000 1.902 124 A HA 0.044 4.365 4.320 0.001 0.000 0.217 124 A C 2.345 179.743 177.584 -0.310 0.000 1.181 124 A CA 2.093 53.784 52.037 -0.577 0.000 0.623 124 A CB -0.874 18.067 19.000 -0.099 0.000 0.818 124 A HN 0.578 nan 8.150 nan 0.000 0.443 125 A N -0.128 122.547 122.820 -0.241 0.000 1.877 125 A HA 0.174 4.494 4.320 0.001 0.000 0.216 125 A C 2.527 180.015 177.584 -0.161 0.000 1.186 125 A CA 2.116 54.061 52.037 -0.153 0.000 0.620 125 A CB -1.072 17.854 19.000 -0.123 0.000 0.822 125 A HN 1.044 nan 8.150 nan 0.000 0.443 126 A N -0.196 122.488 122.820 -0.227 0.000 1.877 126 A HA -0.084 4.237 4.320 0.001 0.000 0.216 126 A C 2.157 179.626 177.584 -0.191 0.000 1.186 126 A CA 1.688 53.603 52.037 -0.202 0.000 0.620 126 A CB -0.555 18.286 19.000 -0.265 0.000 0.822 126 A HN 0.497 nan 8.150 nan 0.000 0.443 127 I N -0.509 119.903 120.570 -0.263 0.000 2.339 127 I HA -0.141 4.029 4.170 0.001 0.000 0.245 127 I C 2.772 178.843 176.117 -0.078 0.000 1.096 127 I CA 1.703 62.899 61.300 -0.174 0.000 1.408 127 I CB -0.339 37.549 38.000 -0.188 0.000 1.092 127 I HN 0.527 nan 8.210 nan 0.000 0.423 128 T N -1.893 112.614 114.554 -0.078 0.000 3.043 128 T HA 0.036 4.386 4.350 0.001 0.000 0.263 128 T C 1.483 176.186 174.700 0.006 0.000 1.094 128 T CA 0.610 62.705 62.100 -0.008 0.000 1.127 128 T CB 0.212 69.093 68.868 0.021 0.000 0.905 128 T HN 0.042 nan 8.240 nan 0.000 0.490 129 M N 0.687 120.284 119.600 -0.005 0.000 2.306 129 M HA 0.396 4.877 4.480 0.001 0.000 0.292 129 M C 0.613 176.976 176.300 0.105 0.000 1.018 129 M CA 0.035 55.359 55.300 0.039 0.000 1.007 129 M CB -0.033 32.570 32.600 0.006 0.000 1.510 129 M HN 0.294 nan 8.290 nan 0.000 0.537 130 S N 1.970 117.710 115.700 0.067 0.000 3.581 130 S HA -0.138 4.332 4.470 0.001 0.000 0.354 130 S C 0.186 174.893 174.600 0.179 0.000 1.059 130 S CA 0.621 58.890 58.200 0.115 0.000 1.060 130 S CB -1.496 61.795 63.200 0.152 0.000 0.908 130 S HN 0.609 nan 8.310 nan 0.000 0.475 131 D N 1.017 121.444 120.400 0.045 0.000 2.358 131 D HA 0.123 4.763 4.640 0.001 0.000 0.258 131 D C 1.118 177.428 176.300 0.018 0.000 1.223 131 D CA -0.217 53.772 54.000 -0.018 0.000 0.886 131 D CB 0.336 41.081 40.800 -0.092 0.000 1.120 131 D HN 0.209 nan 8.370 nan 0.000 0.482 132 N N 1.859 120.605 118.700 0.077 0.000 2.270 132 N HA -0.107 4.634 4.740 0.001 0.000 0.181 132 N C 1.565 177.109 175.510 0.055 0.000 1.016 132 N CA 0.584 53.695 53.050 0.103 0.000 0.870 132 N CB 0.107 38.686 38.487 0.152 0.000 0.979 132 N HN 0.288 nan 8.380 nan 0.000 0.431 133 S N 0.906 116.599 115.700 -0.012 0.000 2.387 133 S HA 0.032 4.502 4.470 0.001 0.000 0.226 133 S C 2.116 176.643 174.600 -0.121 0.000 1.026 133 S CA 0.826 58.987 58.200 -0.065 0.000 0.972 133 S CB -0.143 62.984 63.200 -0.121 0.000 0.814 133 S HN 0.453 nan 8.310 nan 0.000 0.477 134 A N 1.805 124.541 122.820 -0.140 0.000 1.908 134 A HA 0.033 4.353 4.320 0.001 0.000 0.218 134 A C 2.354 179.875 177.584 -0.105 0.000 1.181 134 A CA 1.771 53.709 52.037 -0.166 0.000 0.627 134 A CB -1.100 17.803 19.000 -0.162 0.000 0.818 134 A HN 0.514 nan 8.150 nan 0.000 0.445 135 A N 0.081 122.873 122.820 -0.047 0.000 1.902 135 A HA -0.198 4.122 4.320 0.001 0.000 0.217 135 A C 1.938 179.596 177.584 0.124 0.000 1.181 135 A CA 1.894 53.937 52.037 0.011 0.000 0.623 135 A CB -0.612 18.435 19.000 0.078 0.000 0.818 135 A HN 0.535 nan 8.150 nan 0.000 0.443 136 N N 0.060 118.861 118.700 0.167 0.000 2.188 136 N HA -0.053 4.688 4.740 0.001 0.000 0.184 136 N C 1.617 177.272 175.510 0.241 0.000 1.018 136 N CA 1.159 54.395 53.050 0.309 0.000 0.858 136 N CB -0.496 38.157 38.487 0.277 0.000 0.989 136 N HN 0.503 nan 8.380 nan 0.000 0.426 137 L N 0.372 121.631 121.223 0.060 0.000 2.046 137 L HA -0.125 4.216 4.340 0.001 0.000 0.208 137 L C 2.094 178.991 176.870 0.045 0.000 1.077 137 L CA 0.884 55.732 54.840 0.013 0.000 0.747 137 L CB -0.396 41.586 42.059 -0.129 0.000 0.896 137 L HN 0.136 nan 8.230 nan 0.000 0.432 138 L N -1.154 120.076 121.223 0.012 0.000 2.093 138 L HA -0.207 4.133 4.340 0.001 0.000 0.208 138 L C 2.479 179.366 176.870 0.029 0.000 1.085 138 L CA 0.441 55.275 54.840 -0.009 0.000 0.755 138 L CB -0.408 41.606 42.059 -0.075 0.000 0.904 138 L HN 0.226 nan 8.230 nan 0.000 0.435 139 L N 0.310 121.582 121.223 0.080 0.000 2.046 139 L HA -0.165 4.176 4.340 0.001 0.000 0.208 139 L C 2.649 179.559 176.870 0.068 0.000 1.077 139 L CA 2.033 56.885 54.840 0.020 0.000 0.747 139 L CB -0.885 41.124 42.059 -0.084 0.000 0.896 139 L HN 0.174 nan 8.230 nan 0.000 0.432 140 A N -1.254 121.730 122.820 0.273 0.000 1.902 140 A HA -0.242 4.079 4.320 0.001 0.000 0.217 140 A C 2.329 179.999 177.584 0.143 0.000 1.181 140 A CA 2.337 54.559 52.037 0.309 0.000 0.623 140 A CB -1.320 17.847 19.000 0.279 0.000 0.818 140 A HN 0.608 nan 8.150 nan 0.000 0.443 141 T N -1.683 112.923 114.554 0.086 0.000 2.929 141 T HA -0.069 4.282 4.350 0.001 0.000 0.271 141 T C 1.295 176.008 174.700 0.022 0.000 1.085 141 T CA 1.619 63.747 62.100 0.046 0.000 1.125 141 T CB -0.778 68.103 68.868 0.022 0.000 0.874 141 T HN 0.875 nan 8.240 nan 0.000 0.494 142 V N -2.691 117.227 119.914 0.007 0.000 3.542 142 V HA 0.727 4.848 4.120 0.001 0.000 0.296 142 V C 1.500 177.595 176.094 0.002 0.000 1.364 142 V CA -0.037 62.250 62.300 -0.020 0.000 1.118 142 V CB -0.773 31.005 31.823 -0.075 0.000 0.972 142 V HN 0.734 nan 8.190 nan 0.000 0.430 143 G N -1.002 107.816 108.800 0.030 0.000 2.131 143 G HA2 0.247 4.208 3.960 0.001 0.000 0.201 143 G HA3 0.247 4.208 3.960 0.001 0.000 0.201 143 G C 1.065 175.978 174.900 0.022 0.000 1.000 143 G CA 0.058 45.184 45.100 0.044 0.000 0.680 143 G HN 2.231 nan 8.290 nan 0.000 0.514 144 G N -0.722 108.060 108.800 -0.031 0.000 2.752 144 G HA2 0.034 3.994 3.960 0.001 0.000 0.234 144 G HA3 0.034 3.994 3.960 0.001 0.000 0.234 144 G C -0.736 173.948 174.900 -0.361 0.000 1.367 144 G CA 0.330 45.260 45.100 -0.283 0.000 0.879 144 G HN 0.630 nan 8.290 nan 0.000 0.563 145 P HA -0.076 nan 4.420 nan 0.000 0.216 145 P C 2.289 179.484 177.300 -0.176 0.000 1.153 145 P CA 3.226 66.091 63.100 -0.391 0.000 0.858 145 P CB -0.164 31.265 31.700 -0.451 0.000 0.789 146 A N -0.360 122.393 122.820 -0.112 0.000 1.902 146 A HA -0.084 4.236 4.320 0.001 0.000 0.217 146 A C 2.498 180.073 177.584 -0.014 0.000 1.181 146 A CA 2.070 54.083 52.037 -0.041 0.000 0.623 146 A CB -1.867 17.130 19.000 -0.006 0.000 0.818 146 A HN 0.284 nan 8.150 nan 0.000 0.443 147 G N -0.382 108.409 108.800 -0.015 0.000 2.418 147 G HA2 -0.125 3.836 3.960 0.001 0.000 0.217 147 G HA3 -0.125 3.836 3.960 0.001 0.000 0.217 147 G C 1.471 176.401 174.900 0.051 0.000 1.158 147 G CA 1.181 46.293 45.100 0.020 0.000 0.771 147 G HN 0.464 nan 8.290 nan 0.000 0.545 148 L N 0.911 122.143 121.223 0.016 0.000 2.093 148 L HA 0.063 4.403 4.340 0.001 0.000 0.208 148 L C 2.865 179.819 176.870 0.140 0.000 1.085 148 L CA 2.231 57.122 54.840 0.085 0.000 0.755 148 L CB -0.785 41.300 42.059 0.043 0.000 0.904 148 L HN 0.158 nan 8.230 nan 0.000 0.435 149 T N -0.296 114.291 114.554 0.055 0.000 2.821 149 T HA -0.118 4.232 4.350 0.001 0.000 0.267 149 T C 1.914 176.647 174.700 0.056 0.000 1.046 149 T CA 1.200 63.326 62.100 0.043 0.000 1.139 149 T CB -0.432 68.434 68.868 -0.002 0.000 0.871 149 T HN 0.500 nan 8.240 nan 0.000 0.454 150 A N 1.130 123.989 122.820 0.065 0.000 1.933 150 A HA -0.037 4.284 4.320 0.001 0.000 0.218 150 A C 1.990 179.627 177.584 0.089 0.000 1.175 150 A CA 1.316 53.390 52.037 0.061 0.000 0.628 150 A CB -0.946 18.092 19.000 0.063 0.000 0.814 150 A HN 0.494 nan 8.150 nan 0.000 0.444 151 F N 0.591 120.544 119.950 0.006 0.000 2.134 151 F HA -0.147 4.380 4.527 0.001 0.000 0.299 151 F C 1.848 177.658 175.800 0.016 0.000 1.097 151 F CA 1.692 59.700 58.000 0.014 0.000 1.264 151 F CB -0.379 38.632 39.000 0.019 0.000 1.001 151 F HN 0.146 nan 8.300 nan 0.000 0.479 152 L N -0.011 121.181 121.223 -0.051 0.000 2.042 152 L HA -0.229 4.112 4.340 0.001 0.000 0.210 152 L C 2.740 179.512 176.870 -0.162 0.000 1.076 152 L CA 1.125 55.881 54.840 -0.141 0.000 0.749 152 L CB -0.628 41.441 42.059 0.015 0.000 0.893 152 L HN 0.021 nan 8.230 nan 0.000 0.432 153 R N 0.009 120.456 120.500 -0.089 0.000 2.096 153 R HA -0.165 4.176 4.340 0.001 0.000 0.235 153 R C 2.144 178.380 176.300 -0.106 0.000 1.127 153 R CA 1.235 57.291 56.100 -0.074 0.000 0.968 153 R CB -0.633 29.646 30.300 -0.035 0.000 0.861 153 R HN 0.522 nan 8.270 nan 0.000 0.440 154 Q N 0.375 120.089 119.800 -0.144 0.000 2.224 154 Q HA -0.036 4.305 4.340 0.001 0.000 0.203 154 Q C 1.802 177.679 176.000 -0.205 0.000 0.970 154 Q CA 1.113 56.828 55.803 -0.148 0.000 0.865 154 Q CB -0.026 28.643 28.738 -0.114 0.000 0.922 154 Q HN 0.493 nan 8.270 nan 0.000 0.445 155 I N -4.722 115.654 120.570 -0.323 0.000 3.861 155 I HA 0.409 4.580 4.170 0.001 0.000 0.329 155 I C 0.824 176.848 176.117 -0.156 0.000 1.321 155 I CA 0.455 61.593 61.300 -0.271 0.000 1.126 155 I CB 0.118 37.876 38.000 -0.403 0.000 1.018 155 I HN 0.144 nan 8.210 nan 0.000 0.407 156 G N 1.456 110.181 108.800 -0.124 0.000 2.157 156 G HA2 -0.266 3.694 3.960 0.001 0.000 0.239 156 G HA3 -0.266 3.694 3.960 0.001 0.000 0.239 156 G C -0.206 174.658 174.900 -0.060 0.000 0.982 156 G CA 0.233 45.287 45.100 -0.076 0.000 0.650 156 G HN 0.568 nan 8.290 nan 0.000 0.527 157 D N 0.380 120.737 120.400 -0.072 0.000 2.396 157 D HA 0.354 4.994 4.640 0.001 0.000 0.225 157 D C 0.951 177.231 176.300 -0.033 0.000 1.121 157 D CA -0.460 53.516 54.000 -0.040 0.000 0.853 157 D CB -0.174 40.607 40.800 -0.031 0.000 1.043 157 D HN 0.360 nan 8.370 nan 0.000 0.500 158 N N 2.016 120.702 118.700 -0.023 0.000 2.235 158 N HA 0.055 4.796 4.740 0.001 0.000 0.209 158 N C 0.975 176.477 175.510 -0.014 0.000 1.122 158 N CA -0.184 52.854 53.050 -0.020 0.000 0.845 158 N CB 1.208 39.683 38.487 -0.019 0.000 1.004 158 N HN 0.164 nan 8.380 nan 0.000 0.499 159 V N -0.658 119.251 119.914 -0.008 0.000 2.948 159 V HA 0.053 4.173 4.120 0.001 0.000 0.234 159 V C 0.851 176.942 176.094 -0.004 0.000 1.205 159 V CA 0.591 62.887 62.300 -0.005 0.000 1.234 159 V CB 0.177 32.002 31.823 0.003 0.000 1.020 159 V HN 0.098 nan 8.190 nan 0.000 0.491 160 T N 4.212 118.771 114.554 0.008 0.000 2.946 160 T HA 0.333 4.684 4.350 0.001 0.000 0.311 160 T C -0.028 174.674 174.700 0.002 0.000 1.063 160 T CA 0.304 62.413 62.100 0.014 0.000 1.139 160 T CB 0.014 68.908 68.868 0.043 0.000 0.994 160 T HN 0.633 nan 8.240 nan 0.000 0.547 161 R N 1.501 121.993 120.500 -0.013 0.000 2.584 161 R HA 0.706 5.047 4.340 0.001 0.000 0.276 161 R C -1.990 174.272 176.300 -0.062 0.000 1.046 161 R CA -1.107 54.975 56.100 -0.031 0.000 0.906 161 R CB 1.006 31.283 30.300 -0.038 0.000 1.215 161 R HN 0.427 nan 8.270 nan 0.000 0.449 162 L N 1.815 122.985 121.223 -0.088 0.000 2.329 162 L HA 0.472 4.813 4.340 0.001 0.000 0.279 162 L C -0.833 175.928 176.870 -0.181 0.000 1.014 162 L CA 0.163 54.896 54.840 -0.178 0.000 0.814 162 L CB 2.094 44.008 42.059 -0.241 0.000 1.257 162 L HN 0.876 nan 8.230 nan 0.000 0.424 163 D N 1.969 122.252 120.400 -0.195 0.000 2.473 163 D HA 0.258 4.899 4.640 0.001 0.000 0.242 163 D C -0.047 176.161 176.300 -0.155 0.000 1.106 163 D CA 0.052 53.965 54.000 -0.145 0.000 0.854 163 D CB 0.604 41.352 40.800 -0.087 0.000 1.192 163 D HN 0.369 nan 8.370 nan 0.000 0.503 164 R N -0.790 119.582 120.500 -0.214 0.000 2.922 164 R HA 0.585 4.925 4.340 0.001 0.000 0.256 164 R C -1.217 174.916 176.300 -0.278 0.000 1.138 164 R CA -0.895 55.131 56.100 -0.123 0.000 0.995 164 R CB 1.283 31.573 30.300 -0.016 0.000 1.226 164 R HN -0.081 nan 8.270 nan 0.000 0.481 165 W N 0.240 121.477 121.300 -0.104 0.000 2.492 165 W HA 0.352 5.013 4.660 0.001 0.000 0.373 165 W C 0.226 176.703 176.519 -0.070 0.000 1.323 165 W CA -0.496 56.796 57.345 -0.089 0.000 1.406 165 W CB 0.396 29.834 29.460 -0.036 0.000 1.398 165 W HN 0.119 nan 8.180 nan 0.000 0.671 166 E N 0.584 120.935 120.200 0.251 0.000 2.354 166 E HA 0.076 4.427 4.350 0.001 0.000 0.269 166 E C 0.886 177.579 176.600 0.155 0.000 1.036 166 E CA 0.337 56.842 56.400 0.174 0.000 0.876 166 E CB 1.150 30.972 29.700 0.203 0.000 1.009 166 E HN 0.523 nan 8.360 nan 0.000 0.416 167 T N -0.994 113.625 114.554 0.108 0.000 3.069 167 T HA 0.092 4.442 4.350 0.001 0.000 0.252 167 T C 0.882 175.620 174.700 0.064 0.000 1.053 167 T CA -0.163 61.992 62.100 0.092 0.000 0.964 167 T CB 0.133 69.051 68.868 0.082 0.000 1.005 167 T HN 0.146 nan 8.240 nan 0.000 0.532 168 E N 2.029 122.268 120.200 0.065 0.000 2.265 168 E HA -0.026 4.324 4.350 0.001 0.000 0.196 168 E C 1.805 178.413 176.600 0.013 0.000 0.996 168 E CA 0.875 57.300 56.400 0.042 0.000 0.832 168 E CB -0.711 29.022 29.700 0.054 0.000 0.756 168 E HN 0.722 nan 8.360 nan 0.000 0.491 169 L N -0.852 120.364 121.223 -0.012 0.000 2.549 169 L HA 0.018 4.358 4.340 0.001 0.000 0.229 169 L C 0.966 177.814 176.870 -0.036 0.000 1.158 169 L CA 1.375 56.171 54.840 -0.073 0.000 0.842 169 L CB -0.307 41.627 42.059 -0.207 0.000 0.952 169 L HN -0.040 nan 8.230 nan 0.000 0.452 170 N N 0.382 119.086 118.700 0.006 0.000 2.322 170 N HA -0.060 4.680 4.740 0.001 0.000 0.194 170 N C 1.374 176.897 175.510 0.021 0.000 1.126 170 N CA 0.406 53.472 53.050 0.027 0.000 0.845 170 N CB 0.206 38.722 38.487 0.047 0.000 0.976 170 N HN 0.643 nan 8.380 nan 0.000 0.475 171 E N 1.499 121.705 120.200 0.010 0.000 2.160 171 E HA -0.097 4.254 4.350 0.001 0.000 0.195 171 E C 0.257 176.861 176.600 0.006 0.000 0.991 171 E CA 0.728 57.133 56.400 0.009 0.000 0.810 171 E CB -0.017 29.685 29.700 0.004 0.000 0.742 171 E HN 0.249 nan 8.360 nan 0.000 0.466 172 A N 0.232 123.052 122.820 -0.000 0.000 2.560 172 A HA -0.202 4.118 4.320 0.001 0.000 0.299 172 A C 0.101 177.680 177.584 -0.008 0.000 1.484 172 A CA 0.507 52.542 52.037 -0.002 0.000 0.749 172 A CB -2.351 16.661 19.000 0.020 0.000 1.072 172 A HN 0.334 nan 8.150 nan 0.000 0.426 173 L N -0.049 121.164 121.223 -0.016 0.000 2.456 173 L HA 0.276 4.616 4.340 0.001 0.000 0.272 173 L C -1.689 175.164 176.870 -0.028 0.000 1.189 173 L CA -1.742 53.088 54.840 -0.017 0.000 0.846 173 L CB 0.323 42.371 42.059 -0.018 0.000 1.111 173 L HN 0.204 nan 8.230 nan 0.000 0.475 174 P HA 0.052 nan 4.420 nan 0.000 0.267 174 P C 0.666 177.938 177.300 -0.046 0.000 1.205 174 P CA 0.554 63.632 63.100 -0.037 0.000 0.765 174 P CB 0.794 32.478 31.700 -0.027 0.000 0.828 175 G N 1.939 110.700 108.800 -0.066 0.000 2.189 175 G HA2 -0.244 3.717 3.960 0.001 0.000 0.267 175 G HA3 -0.244 3.717 3.960 0.001 0.000 0.267 175 G C 0.150 175.012 174.900 -0.063 0.000 0.975 175 G CA 0.027 45.087 45.100 -0.068 0.000 0.644 175 G HN 0.627 nan 8.290 nan 0.000 0.537 176 D N 0.447 120.811 120.400 -0.060 0.000 2.317 176 D HA 0.636 5.277 4.640 0.001 0.000 0.252 176 D C 1.285 177.546 176.300 -0.066 0.000 1.174 176 D CA 0.398 54.366 54.000 -0.053 0.000 0.866 176 D CB 0.930 41.704 40.800 -0.043 0.000 1.127 176 D HN 0.365 nan 8.370 nan 0.000 0.467 177 A N 5.036 127.819 122.820 -0.061 0.000 2.208 177 A HA 0.023 4.344 4.320 0.001 0.000 0.209 177 A C 1.185 178.731 177.584 -0.063 0.000 1.161 177 A CA 0.155 52.152 52.037 -0.066 0.000 0.782 177 A CB -0.016 18.950 19.000 -0.057 0.000 0.816 177 A HN 0.529 nan 8.150 nan 0.000 0.477 178 R N 1.225 121.690 120.500 -0.059 0.000 2.537 178 R HA 0.160 4.500 4.340 0.001 0.000 0.280 178 R C -0.495 175.758 176.300 -0.078 0.000 1.058 178 R CA 0.312 56.374 56.100 -0.064 0.000 1.057 178 R CB 0.083 30.351 30.300 -0.055 0.000 0.973 178 R HN 0.357 nan 8.270 nan 0.000 0.438 179 D N 0.398 120.740 120.400 -0.096 0.000 2.723 179 D HA -0.154 4.487 4.640 0.001 0.000 0.236 179 D C -0.208 176.038 176.300 -0.090 0.000 1.138 179 D CA 1.680 55.609 54.000 -0.118 0.000 0.676 179 D CB -1.153 39.565 40.800 -0.138 0.000 1.069 179 D HN 0.728 nan 8.370 nan 0.000 0.430 180 T N -3.872 110.635 114.554 -0.078 0.000 2.940 180 T HA 0.742 5.092 4.350 0.001 0.000 0.288 180 T C 0.133 174.797 174.700 -0.060 0.000 1.045 180 T CA -0.477 61.574 62.100 -0.083 0.000 1.018 180 T CB 3.412 72.227 68.868 -0.088 0.000 1.151 180 T HN 0.047 nan 8.240 nan 0.000 0.529 181 T N -0.146 114.364 114.554 -0.075 0.000 2.696 181 T HA 0.768 5.119 4.350 0.001 0.000 0.291 181 T C -1.064 173.648 174.700 0.021 0.000 1.095 181 T CA -0.256 61.833 62.100 -0.018 0.000 1.026 181 T CB 1.439 70.315 68.868 0.014 0.000 1.390 181 T HN 1.230 nan 8.240 nan 0.000 0.513 182 T N -0.202 114.402 114.554 0.084 0.000 2.924 182 T HA 0.603 4.953 4.350 0.001 0.000 0.291 182 T C -2.293 172.524 174.700 0.195 0.000 1.045 182 T CA -1.767 60.430 62.100 0.162 0.000 1.015 182 T CB 1.486 70.420 68.868 0.110 0.000 1.103 182 T HN 0.268 nan 8.240 nan 0.000 0.496 183 P HA -0.041 nan 4.420 nan 0.000 0.215 183 P C 1.669 179.049 177.300 0.133 0.000 1.153 183 P CA 1.628 64.847 63.100 0.198 0.000 0.853 183 P CB -0.219 31.556 31.700 0.125 0.000 0.788 184 A N -0.828 122.054 122.820 0.103 0.000 1.902 184 A HA -0.159 4.162 4.320 0.001 0.000 0.217 184 A C 2.337 179.961 177.584 0.067 0.000 1.181 184 A CA 2.132 54.211 52.037 0.070 0.000 0.623 184 A CB -1.485 17.546 19.000 0.051 0.000 0.818 184 A HN 0.122 nan 8.150 nan 0.000 0.443 185 S N -0.959 114.786 115.700 0.075 0.000 2.368 185 S HA -0.147 4.323 4.470 0.001 0.000 0.224 185 S C 1.992 176.640 174.600 0.081 0.000 1.029 185 S CA 1.758 59.995 58.200 0.063 0.000 0.988 185 S CB -0.312 62.920 63.200 0.054 0.000 0.838 185 S HN 0.577 nan 8.310 nan 0.000 0.462 186 M N 2.455 122.127 119.600 0.121 0.000 2.132 186 M HA 0.071 4.551 4.480 0.001 0.000 0.263 186 M C 1.970 178.336 176.300 0.111 0.000 1.065 186 M CA 1.470 56.857 55.300 0.145 0.000 1.122 186 M CB -0.910 31.838 32.600 0.246 0.000 1.365 186 M HN 0.231 nan 8.290 nan 0.000 0.411 187 A N -0.218 122.658 122.820 0.093 0.000 1.902 187 A HA 0.062 4.382 4.320 0.001 0.000 0.217 187 A C 2.388 180.004 177.584 0.054 0.000 1.181 187 A CA 2.089 54.166 52.037 0.066 0.000 0.623 187 A CB -1.476 17.555 19.000 0.052 0.000 0.818 187 A HN 0.645 nan 8.150 nan 0.000 0.443 188 A N -1.198 121.651 122.820 0.048 0.000 1.902 188 A HA -0.089 4.232 4.320 0.001 0.000 0.217 188 A C 2.306 179.911 177.584 0.034 0.000 1.181 188 A CA 2.310 54.367 52.037 0.033 0.000 0.623 188 A CB -1.214 17.800 19.000 0.024 0.000 0.818 188 A HN 0.421 nan 8.150 nan 0.000 0.443 189 T N 0.340 114.922 114.554 0.046 0.000 2.777 189 T HA -0.038 4.312 4.350 0.001 0.000 0.266 189 T C 1.797 176.538 174.700 0.069 0.000 1.040 189 T CA 1.367 63.496 62.100 0.049 0.000 1.141 189 T CB -0.352 68.553 68.868 0.063 0.000 0.868 189 T HN 0.372 nan 8.240 nan 0.000 0.444 190 L N 0.485 121.754 121.223 0.078 0.000 2.046 190 L HA -0.064 4.277 4.340 0.001 0.000 0.208 190 L C 2.822 179.731 176.870 0.065 0.000 1.077 190 L CA 1.331 56.220 54.840 0.082 0.000 0.747 190 L CB -0.469 41.639 42.059 0.080 0.000 0.896 190 L HN 0.149 nan 8.230 nan 0.000 0.432 191 R N 0.632 121.162 120.500 0.050 0.000 2.081 191 R HA -0.183 4.157 4.340 0.001 0.000 0.235 191 R C 2.312 178.632 176.300 0.033 0.000 1.131 191 R CA 1.480 57.602 56.100 0.036 0.000 0.960 191 R CB 0.005 30.320 30.300 0.025 0.000 0.856 191 R HN 0.260 nan 8.270 nan 0.000 0.436 192 K N 0.185 120.604 120.400 0.032 0.000 2.057 192 K HA -0.136 4.185 4.320 0.001 0.000 0.207 192 K C 2.095 178.722 176.600 0.045 0.000 1.049 192 K CA 1.560 57.862 56.287 0.025 0.000 0.931 192 K CB -0.139 32.366 32.500 0.007 0.000 0.714 192 K HN 0.211 nan 8.250 nan 0.000 0.440 193 L N 0.591 121.857 121.223 0.071 0.000 2.093 193 L HA -0.147 4.194 4.340 0.001 0.000 0.208 193 L C 2.159 179.074 176.870 0.075 0.000 1.085 193 L CA 0.963 55.864 54.840 0.101 0.000 0.755 193 L CB -0.252 41.891 42.059 0.140 0.000 0.904 193 L HN 0.160 nan 8.230 nan 0.000 0.435 194 L N -1.139 120.119 121.223 0.059 0.000 2.307 194 L HA -0.021 4.320 4.340 0.001 0.000 0.211 194 L C 2.088 178.973 176.870 0.024 0.000 1.099 194 L CA 1.353 56.218 54.840 0.042 0.000 0.816 194 L CB -0.266 41.819 42.059 0.044 0.000 0.952 194 L HN 0.408 nan 8.230 nan 0.000 0.455 195 T N -6.391 108.176 114.554 0.022 0.000 3.009 195 T HA 0.012 4.363 4.350 0.001 0.000 0.267 195 T C 1.491 176.197 174.700 0.010 0.000 0.942 195 T CA 0.400 62.507 62.100 0.010 0.000 0.883 195 T CB 0.031 68.902 68.868 0.004 0.000 1.192 195 T HN 0.149 nan 8.240 nan 0.000 0.524 196 S N 1.335 117.044 115.700 0.015 0.000 2.603 196 S HA 0.101 4.572 4.470 0.001 0.000 0.220 196 S C 1.018 175.625 174.600 0.011 0.000 0.967 196 S CA 0.275 58.481 58.200 0.010 0.000 0.920 196 S CB -0.658 62.547 63.200 0.008 0.000 0.773 196 S HN 0.607 nan 8.310 nan 0.000 0.529 197 Q N -0.676 119.133 119.800 0.015 0.000 2.460 197 Q HA -0.220 4.120 4.340 0.001 0.000 0.248 197 Q C 1.132 177.145 176.000 0.022 0.000 0.847 197 Q CA 0.985 56.797 55.803 0.015 0.000 1.214 197 Q CB -1.461 27.282 28.738 0.008 0.000 1.523 197 Q HN 0.625 nan 8.270 nan 0.000 0.602 198 R N -0.063 120.456 120.500 0.030 0.000 2.075 198 R HA 0.111 4.452 4.340 0.001 0.000 0.226 198 R C 0.817 177.153 176.300 0.061 0.000 1.114 198 R CA 0.712 56.837 56.100 0.041 0.000 0.972 198 R CB 0.203 30.527 30.300 0.040 0.000 0.869 198 R HN 0.194 nan 8.270 nan 0.000 0.437 199 L N 1.196 122.457 121.223 0.064 0.000 2.379 199 L HA 0.171 4.511 4.340 0.001 0.000 0.269 199 L C 0.706 177.596 176.870 0.033 0.000 1.084 199 L CA -0.651 54.226 54.840 0.062 0.000 0.802 199 L CB 1.524 43.623 42.059 0.067 0.000 1.175 199 L HN 0.178 nan 8.230 nan 0.000 0.448 200 S N 1.054 116.768 115.700 0.023 0.000 2.587 200 S HA 0.146 4.617 4.470 0.001 0.000 0.260 200 S C 1.113 175.711 174.600 -0.003 0.000 1.353 200 S CA -0.051 58.154 58.200 0.008 0.000 0.995 200 S CB 1.168 64.371 63.200 0.004 0.000 0.912 200 S HN 0.712 nan 8.310 nan 0.000 0.568 201 A N 1.329 124.144 122.820 -0.009 0.000 1.883 201 A HA -0.111 4.210 4.320 0.001 0.000 0.217 201 A C 2.345 179.910 177.584 -0.033 0.000 1.186 201 A CA 1.658 53.684 52.037 -0.017 0.000 0.624 201 A CB -0.895 18.096 19.000 -0.016 0.000 0.822 201 A HN 0.921 nan 8.150 nan 0.000 0.444 202 R N -0.397 120.081 120.500 -0.037 0.000 2.081 202 R HA -0.106 4.235 4.340 0.001 0.000 0.235 202 R C 2.410 178.658 176.300 -0.087 0.000 1.131 202 R CA 1.717 57.781 56.100 -0.060 0.000 0.960 202 R CB -0.268 30.001 30.300 -0.051 0.000 0.856 202 R HN 0.517 nan 8.270 nan 0.000 0.436 203 S N 0.593 116.256 115.700 -0.062 0.000 2.368 203 S HA -0.151 4.319 4.470 0.001 0.000 0.224 203 S C 1.792 176.348 174.600 -0.075 0.000 1.029 203 S CA 1.130 59.287 58.200 -0.070 0.000 0.988 203 S CB -0.096 63.095 63.200 -0.016 0.000 0.838 203 S HN 0.427 nan 8.310 nan 0.000 0.462 204 Q N 0.612 120.389 119.800 -0.040 0.000 2.084 204 Q HA -0.086 4.255 4.340 0.001 0.000 0.202 204 Q C 2.389 178.354 176.000 -0.058 0.000 0.978 204 Q CA 1.169 56.957 55.803 -0.026 0.000 0.844 204 Q CB -0.191 28.542 28.738 -0.009 0.000 0.898 204 Q HN 0.453 nan 8.270 nan 0.000 0.426 205 R N 0.248 120.700 120.500 -0.080 0.000 2.096 205 R HA -0.181 4.159 4.340 0.001 0.000 0.235 205 R C 2.307 178.496 176.300 -0.184 0.000 1.127 205 R CA 1.417 57.458 56.100 -0.098 0.000 0.968 205 R CB -0.149 30.100 30.300 -0.085 0.000 0.861 205 R HN 0.173 nan 8.270 nan 0.000 0.440 206 Q N 1.012 120.640 119.800 -0.286 0.000 2.079 206 Q HA -0.136 4.204 4.340 0.001 0.000 0.200 206 Q C 1.894 177.483 176.000 -0.684 0.000 0.974 206 Q CA 1.317 56.766 55.803 -0.591 0.000 0.840 206 Q CB -0.241 28.077 28.738 -0.701 0.000 0.898 206 Q HN 0.229 nan 8.270 nan 0.000 0.430 207 L N -0.148 120.880 121.223 -0.325 0.000 2.046 207 L HA -0.086 4.255 4.340 0.001 0.000 0.208 207 L C 2.067 178.964 176.870 0.045 0.000 1.077 207 L CA 1.568 56.399 54.840 -0.016 0.000 0.747 207 L CB -0.860 41.250 42.059 0.086 0.000 0.896 207 L HN 0.476 nan 8.230 nan 0.000 0.432 208 L N -0.716 120.502 121.223 -0.009 0.000 2.046 208 L HA -0.212 4.128 4.340 0.001 0.000 0.208 208 L C 2.504 179.404 176.870 0.049 0.000 1.077 208 L CA 1.938 56.809 54.840 0.051 0.000 0.747 208 L CB -0.895 41.191 42.059 0.045 0.000 0.896 208 L HN 0.421 nan 8.230 nan 0.000 0.432 209 Q N -1.107 118.658 119.800 -0.057 0.000 2.124 209 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 209 Q C 1.937 177.962 176.000 0.041 0.000 0.977 209 Q CA 1.959 57.727 55.803 -0.058 0.000 0.850 209 Q CB -0.473 28.164 28.738 -0.169 0.000 0.901 209 Q HN 0.602 nan 8.270 nan 0.000 0.429 210 W N -0.193 121.113 121.300 0.010 0.000 2.363 210 W HA -0.080 4.581 4.660 0.001 0.000 0.296 210 W C 1.965 178.484 176.519 0.000 0.000 1.212 210 W CA 0.879 58.223 57.345 -0.002 0.000 1.260 210 W CB -0.750 28.703 29.460 -0.012 0.000 1.131 210 W HN 0.320 nan 8.180 nan 0.000 0.530 211 M N -0.685 119.059 119.600 0.240 0.000 2.200 211 M HA -0.156 4.325 4.480 0.001 0.000 0.265 211 M C 1.900 178.256 176.300 0.093 0.000 1.066 211 M CA 1.059 56.448 55.300 0.148 0.000 1.127 211 M CB -0.818 31.868 32.600 0.143 0.000 1.379 211 M HN -0.306 nan 8.290 nan 0.000 0.420 212 V N 0.282 120.242 119.914 0.076 0.000 2.515 212 V HA -0.236 3.885 4.120 0.001 0.000 0.250 212 V C 1.097 177.189 176.094 -0.004 0.000 1.058 212 V CA 1.632 63.926 62.300 -0.010 0.000 1.064 212 V CB -0.593 31.215 31.823 -0.025 0.000 0.675 212 V HN 0.372 nan 8.190 nan 0.000 0.461 213 D N -0.153 120.279 120.400 0.054 0.000 2.324 213 D HA 0.026 4.666 4.640 0.001 0.000 0.235 213 D C 0.561 176.893 176.300 0.052 0.000 1.095 213 D CA 0.112 54.147 54.000 0.059 0.000 0.871 213 D CB -0.445 40.422 40.800 0.111 0.000 0.906 213 D HN 0.426 nan 8.370 nan 0.000 0.522 214 D N 0.776 121.201 120.400 0.041 0.000 2.531 214 D HA -0.101 4.540 4.640 0.001 0.000 0.239 214 D C 1.066 177.378 176.300 0.020 0.000 1.144 214 D CA 0.215 54.232 54.000 0.029 0.000 0.869 214 D CB 0.702 41.515 40.800 0.021 0.000 1.160 214 D HN -0.156 nan 8.370 nan 0.000 0.484 215 R N 3.106 123.621 120.500 0.025 0.000 2.312 215 R HA 0.099 4.440 4.340 0.001 0.000 0.205 215 R C 0.983 177.297 176.300 0.024 0.000 0.904 215 R CA 0.114 56.228 56.100 0.024 0.000 1.052 215 R CB -0.200 30.118 30.300 0.030 0.000 1.014 215 R HN 0.339 nan 8.270 nan 0.000 0.503 216 V N -0.162 119.767 119.914 0.025 0.000 2.906 216 V HA 0.194 4.315 4.120 0.001 0.000 0.221 216 V C 2.190 178.289 176.094 0.009 0.000 1.147 216 V CA 1.151 63.465 62.300 0.023 0.000 1.235 216 V CB -1.045 30.797 31.823 0.031 0.000 1.000 216 V HN 0.149 nan 8.190 nan 0.000 0.510 217 A N 0.762 123.585 122.820 0.005 0.000 1.929 217 A HA 0.039 4.360 4.320 0.001 0.000 0.216 217 A C 2.271 179.851 177.584 -0.008 0.000 1.176 217 A CA 1.845 53.880 52.037 -0.004 0.000 0.628 217 A CB -1.376 17.621 19.000 -0.004 0.000 0.816 217 A HN 0.625 nan 8.150 nan 0.000 0.444 218 G N 0.633 109.430 108.800 -0.006 0.000 2.553 218 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 218 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 218 G C -0.205 174.680 174.900 -0.024 0.000 1.195 218 G CA 1.472 46.562 45.100 -0.017 0.000 0.779 218 G HN 0.490 nan 8.290 nan 0.000 0.577 219 P HA -0.070 nan 4.420 nan 0.000 0.216 219 P C 2.030 179.319 177.300 -0.019 0.000 1.150 219 P CA 0.690 63.779 63.100 -0.019 0.000 0.837 219 P CB -0.101 31.593 31.700 -0.010 0.000 0.786 220 L N -0.865 120.348 121.223 -0.016 0.000 2.027 220 L HA -0.102 4.239 4.340 0.001 0.000 0.206 220 L C 2.163 179.018 176.870 -0.024 0.000 1.074 220 L CA 1.709 56.538 54.840 -0.018 0.000 0.745 220 L CB -1.114 40.936 42.059 -0.015 0.000 0.898 220 L HN -0.142 nan 8.230 nan 0.000 0.433 221 I N -0.679 119.875 120.570 -0.026 0.000 2.163 221 I HA -0.327 3.844 4.170 0.001 0.000 0.243 221 I C 2.728 178.824 176.117 -0.035 0.000 1.085 221 I CA 1.409 62.689 61.300 -0.033 0.000 1.347 221 I CB -0.375 37.608 38.000 -0.029 0.000 1.044 221 I HN 0.257 nan 8.210 nan 0.000 0.408 222 R N 0.743 121.223 120.500 -0.032 0.000 2.091 222 R HA -0.187 4.153 4.340 0.001 0.000 0.238 222 R C 2.624 178.909 176.300 -0.024 0.000 1.136 222 R CA 1.922 58.005 56.100 -0.029 0.000 0.959 222 R CB -0.272 30.006 30.300 -0.037 0.000 0.856 222 R HN 0.497 nan 8.270 nan 0.000 0.437 223 S N -0.150 115.535 115.700 -0.024 0.000 2.419 223 S HA -0.111 4.359 4.470 0.001 0.000 0.235 223 S C 1.812 176.396 174.600 -0.027 0.000 1.019 223 S CA 1.356 59.543 58.200 -0.022 0.000 0.982 223 S CB -0.262 62.927 63.200 -0.019 0.000 0.789 223 S HN 0.280 nan 8.310 nan 0.000 0.490 224 V N -1.803 118.088 119.914 -0.037 0.000 3.578 224 V HA 0.500 4.620 4.120 0.001 0.000 0.290 224 V C 0.523 176.572 176.094 -0.075 0.000 1.376 224 V CA -0.496 61.773 62.300 -0.050 0.000 1.083 224 V CB -0.763 31.028 31.823 -0.054 0.000 0.911 224 V HN 0.374 nan 8.190 nan 0.000 0.433 225 L N 1.748 122.930 121.223 -0.068 0.000 2.395 225 L HA 0.474 4.815 4.340 0.001 0.000 0.269 225 L C -1.940 174.900 176.870 -0.050 0.000 1.133 225 L CA -1.629 53.148 54.840 -0.105 0.000 0.812 225 L CB 1.027 43.056 42.059 -0.050 0.000 1.125 225 L HN 0.117 nan 8.230 nan 0.000 0.452 226 P HA 0.079 nan 4.420 nan 0.000 0.270 226 P C -0.761 176.661 177.300 0.204 0.000 1.223 226 P CA -0.404 62.731 63.100 0.058 0.000 0.785 226 P CB 0.522 32.264 31.700 0.070 0.000 0.923 227 A N 1.596 124.496 122.820 0.133 0.000 2.531 227 A HA 0.403 4.724 4.320 0.001 0.000 0.236 227 A C 1.485 179.138 177.584 0.115 0.000 1.062 227 A CA 0.836 52.933 52.037 0.100 0.000 0.760 227 A CB -1.351 17.676 19.000 0.046 0.000 0.995 227 A HN 0.895 nan 8.150 nan 0.000 0.501 228 G N 0.235 109.058 108.800 0.039 0.000 2.195 228 G HA2 -0.231 3.730 3.960 0.001 0.000 0.246 228 G HA3 -0.231 3.730 3.960 0.001 0.000 0.246 228 G C -0.170 174.605 174.900 -0.208 0.000 0.984 228 G CA 0.238 45.281 45.100 -0.095 0.000 0.633 228 G HN 0.795 nan 8.290 nan 0.000 0.525 229 W N 0.707 121.963 121.300 -0.072 0.000 2.361 229 W HA 0.701 5.361 4.660 0.001 0.000 0.309 229 W C 0.477 176.997 176.519 0.001 0.000 1.122 229 W CA -1.258 56.040 57.345 -0.077 0.000 1.208 229 W CB 0.477 29.859 29.460 -0.131 0.000 1.246 229 W HN 0.167 nan 8.180 nan 0.000 0.490 230 F N 5.633 125.610 119.950 0.043 0.000 2.412 230 F HA 0.532 5.059 4.527 0.001 0.000 0.348 230 F C -0.449 175.401 175.800 0.083 0.000 1.102 230 F CA -0.577 57.444 58.000 0.036 0.000 1.196 230 F CB 0.397 39.392 39.000 -0.008 0.000 1.144 230 F HN 0.201 nan 8.300 nan 0.000 0.541 231 I N 5.354 125.787 120.570 -0.229 0.000 2.656 231 I HA 0.739 4.910 4.170 0.001 0.000 0.292 231 I C -1.635 174.348 176.117 -0.223 0.000 1.144 231 I CA -0.432 60.851 61.300 -0.028 0.000 1.038 231 I CB 1.760 39.760 38.000 -0.000 0.000 1.244 231 I HN 0.745 nan 8.210 nan 0.000 0.420 232 A N 4.828 127.685 122.820 0.063 0.000 2.515 232 A HA 0.890 5.211 4.320 0.001 0.000 0.298 232 A C -1.677 175.967 177.584 0.101 0.000 1.059 232 A CA -0.108 51.970 52.037 0.068 0.000 0.698 232 A CB 1.362 20.494 19.000 0.220 0.000 1.289 232 A HN 0.901 nan 8.150 nan 0.000 0.404 233 D N -0.336 120.104 120.400 0.068 0.000 2.710 233 D HA 0.599 5.239 4.640 0.001 0.000 0.276 233 D C -1.109 175.216 176.300 0.043 0.000 1.267 233 D CA -0.612 53.421 54.000 0.054 0.000 0.772 233 D CB 0.991 41.810 40.800 0.031 0.000 1.299 233 D HN 0.430 nan 8.370 nan 0.000 0.421 234 K N 0.236 120.653 120.400 0.029 0.000 2.565 234 K HA 0.593 4.914 4.320 0.001 0.000 0.249 234 K C -1.254 175.353 176.600 0.012 0.000 0.958 234 K CA -0.302 55.997 56.287 0.020 0.000 0.806 234 K CB 1.768 34.279 32.500 0.019 0.000 1.194 234 K HN 0.680 nan 8.250 nan 0.000 0.434 235 T N -0.186 114.376 114.554 0.013 0.000 2.948 235 T HA 0.925 5.275 4.350 0.001 0.000 0.285 235 T C 0.211 174.935 174.700 0.040 0.000 1.019 235 T CA -0.677 61.430 62.100 0.012 0.000 1.013 235 T CB 1.743 70.613 68.868 0.003 0.000 1.117 235 T HN 0.608 nan 8.240 nan 0.000 0.533 236 G N -1.060 107.774 108.800 0.057 0.000 2.646 236 G HA2 0.751 4.711 3.960 0.001 0.000 0.291 236 G HA3 0.751 4.711 3.960 0.001 0.000 0.291 236 G C -1.597 173.353 174.900 0.084 0.000 1.445 236 G CA -0.512 44.641 45.100 0.089 0.000 0.814 236 G HN 1.120 nan 8.290 nan 0.000 0.495 237 A N -1.065 121.801 122.820 0.076 0.000 2.569 237 A HA 1.059 5.380 4.320 0.001 0.000 0.290 237 A C 0.008 177.632 177.584 0.067 0.000 1.136 237 A CA -0.016 52.059 52.037 0.064 0.000 0.710 237 A CB 1.835 20.851 19.000 0.026 0.000 1.303 237 A HN 2.315 nan 8.150 nan 0.000 0.413 241 R N 0.236 120.752 120.500 0.027 0.000 3.516 241 R HA -0.250 4.091 4.340 0.001 0.000 0.271 241 R C 0.852 177.177 176.300 0.042 0.000 1.098 241 R CA 1.134 57.252 56.100 0.029 0.000 0.732 241 R CB -1.970 28.344 30.300 0.023 0.000 1.152 241 R HN 1.023 nan 8.270 nan 0.000 0.455 242 G N -1.795 107.031 108.800 0.044 0.000 2.179 242 G HA2 -0.317 3.643 3.960 0.001 0.000 0.260 242 G HA3 -0.317 3.643 3.960 0.001 0.000 0.260 242 G C 0.362 175.307 174.900 0.075 0.000 0.977 242 G CA 0.256 45.388 45.100 0.054 0.000 0.641 242 G HN 0.962 nan 8.290 nan 0.000 0.533 243 A N -0.368 122.501 122.820 0.082 0.000 2.565 243 A HA 0.636 4.956 4.320 0.001 0.000 0.237 243 A C 0.658 178.310 177.584 0.113 0.000 1.053 243 A CA 1.707 53.813 52.037 0.116 0.000 0.755 243 A CB 0.334 19.398 19.000 0.106 0.000 0.980 243 A HN 1.512 nan 8.150 nan 0.000 0.506 244 R N 0.453 121.041 120.500 0.146 0.000 2.634 244 R HA 0.630 4.970 4.340 0.001 0.000 0.263 244 R C -0.541 175.842 176.300 0.138 0.000 1.060 244 R CA 0.490 56.657 56.100 0.112 0.000 0.898 244 R CB 1.362 31.703 30.300 0.068 0.000 1.253 244 R HN 1.675 nan 8.270 nan 0.000 0.461 245 G N 2.056 110.908 108.800 0.088 0.000 2.576 245 G HA2 0.594 4.554 3.960 0.001 0.000 0.290 245 G HA3 0.594 4.554 3.960 0.001 0.000 0.290 245 G C -1.864 172.973 174.900 -0.106 0.000 1.442 245 G CA -0.409 44.676 45.100 -0.025 0.000 0.792 245 G HN 0.663 nan 8.290 nan 0.000 0.491 246 I N 0.030 120.441 120.570 -0.264 0.000 2.722 246 I HA 0.597 4.768 4.170 0.001 0.000 0.292 246 I C -1.096 174.882 176.117 -0.232 0.000 1.267 246 I CA -1.171 60.027 61.300 -0.170 0.000 1.036 246 I CB 2.232 40.175 38.000 -0.096 0.000 1.281 246 I HN 0.670 nan 8.210 nan 0.000 0.423 247 V N 4.190 124.034 119.914 -0.118 0.000 2.448 247 V HA 1.031 5.151 4.120 0.001 0.000 0.295 247 V C -0.349 175.745 176.094 0.001 0.000 1.025 247 V CA -0.047 62.212 62.300 -0.067 0.000 0.859 247 V CB 0.842 32.661 31.823 -0.007 0.000 0.988 247 V HN 0.924 nan 8.190 nan 0.000 0.431 248 A N 5.065 127.902 122.820 0.028 0.000 2.594 248 A HA 0.915 5.236 4.320 0.001 0.000 0.291 248 A C -1.235 176.425 177.584 0.127 0.000 1.105 248 A CA -0.876 51.209 52.037 0.080 0.000 0.694 248 A CB 1.899 20.942 19.000 0.072 0.000 1.291 248 A HN 0.976 nan 8.150 nan 0.000 0.410 249 L N 1.145 122.485 121.223 0.194 0.000 2.322 249 L HA 0.755 5.095 4.340 0.001 0.000 0.281 249 L C -1.078 175.996 176.870 0.339 0.000 1.014 249 L CA -0.746 54.232 54.840 0.230 0.000 0.815 249 L CB 1.582 43.789 42.059 0.246 0.000 1.247 249 L HN 0.686 nan 8.230 nan 0.000 0.421 250 L N 2.372 123.779 121.223 0.307 0.000 2.466 250 L HA 0.992 5.333 4.340 0.001 0.000 0.258 250 L C -0.635 176.431 176.870 0.326 0.000 0.973 250 L CA 0.115 55.179 54.840 0.373 0.000 0.826 250 L CB 2.409 44.684 42.059 0.360 0.000 1.372 250 L HN 0.613 nan 8.230 nan 0.000 0.409 251 G N 3.041 111.962 108.800 0.202 0.000 2.411 251 G HA2 0.500 4.460 3.960 0.001 0.000 0.295 251 G HA3 0.500 4.460 3.960 0.001 0.000 0.295 251 G C -3.480 171.044 174.900 -0.626 0.000 1.542 251 G CA -0.579 44.420 45.100 -0.168 0.000 0.814 251 G HN 0.486 nan 8.290 nan 0.000 0.557 255 N N 1.002 119.614 118.700 -0.148 0.000 2.721 255 N HA -0.207 4.534 4.740 0.001 0.000 0.249 255 N C -0.206 175.361 175.510 0.094 0.000 1.072 255 N CA 1.254 54.321 53.050 0.029 0.000 0.710 255 N CB -0.494 38.012 38.487 0.031 0.000 0.993 255 N HN 0.572 nan 8.380 nan 0.000 0.547 256 K N 0.051 120.414 120.400 -0.061 0.000 2.316 256 K HA 0.595 4.915 4.320 0.001 0.000 0.251 256 K C -0.374 175.920 176.600 -0.510 0.000 0.934 256 K CA -0.485 55.661 56.287 -0.234 0.000 0.802 256 K CB 1.234 33.634 32.500 -0.167 0.000 1.171 256 K HN 0.034 nan 8.250 nan 0.000 0.426 257 A N 3.714 125.945 122.820 -0.981 0.000 2.981 257 A HA 0.056 4.377 4.320 0.001 0.000 0.280 257 A C 0.812 178.215 177.584 -0.302 0.000 1.743 257 A CA -0.042 51.437 52.037 -0.930 0.000 1.430 257 A CB -0.432 17.930 19.000 -1.062 0.000 1.085 257 A HN 1.029 nan 8.150 nan 0.000 0.597 258 E N 1.600 121.745 120.200 -0.091 0.000 2.076 258 E HA -0.023 4.328 4.350 0.001 0.000 0.190 258 E C 0.499 177.166 176.600 0.111 0.000 0.979 258 E CA 0.689 57.125 56.400 0.060 0.000 0.807 258 E CB 0.178 30.015 29.700 0.228 0.000 0.761 258 E HN 0.727 nan 8.360 nan 0.000 0.454 259 R N 0.115 120.737 120.500 0.205 0.000 2.795 259 R HA 0.473 4.813 4.340 0.001 0.000 0.275 259 R C -0.820 175.567 176.300 0.144 0.000 0.981 259 R CA -0.762 55.435 56.100 0.161 0.000 0.917 259 R CB 1.918 32.324 30.300 0.177 0.000 1.202 259 R HN 0.007 nan 8.270 nan 0.000 0.469 260 I N 2.062 122.685 120.570 0.087 0.000 2.365 260 I HA 0.253 4.424 4.170 0.001 0.000 0.291 260 I C -0.463 175.699 176.117 0.075 0.000 1.004 260 I CA -0.669 60.679 61.300 0.079 0.000 1.311 260 I CB 1.641 39.673 38.000 0.053 0.000 1.401 260 I HN 0.157 nan 8.210 nan 0.000 0.491 261 V N 7.440 127.400 119.914 0.076 0.000 2.483 261 V HA 0.387 4.507 4.120 0.001 0.000 0.297 261 V C -0.317 175.770 176.094 -0.012 0.000 1.027 261 V CA -0.637 61.692 62.300 0.048 0.000 0.855 261 V CB 2.022 33.897 31.823 0.088 0.000 0.995 261 V HN 0.360 nan 8.190 nan 0.000 0.424 262 V N 6.659 126.543 119.914 -0.050 0.000 2.448 262 V HA 0.586 4.707 4.120 0.001 0.000 0.295 262 V C -0.409 175.552 176.094 -0.221 0.000 1.025 262 V CA -0.352 61.853 62.300 -0.158 0.000 0.859 262 V CB 1.846 33.616 31.823 -0.089 0.000 0.988 262 V HN 0.715 nan 8.190 nan 0.000 0.431 263 I N 5.294 125.643 120.570 -0.369 0.000 2.499 263 I HA 0.520 4.691 4.170 0.001 0.000 0.288 263 I C -1.346 174.480 176.117 -0.485 0.000 1.048 263 I CA -0.503 60.610 61.300 -0.311 0.000 1.062 263 I CB 2.034 39.931 38.000 -0.171 0.000 1.238 263 I HN 0.491 nan 8.210 nan 0.000 0.426 264 Y N 5.871 125.998 120.300 -0.288 0.000 2.499 264 Y HA 0.685 5.236 4.550 0.001 0.000 0.347 264 Y C -0.762 174.986 175.900 -0.254 0.000 0.987 264 Y CA -1.043 56.877 58.100 -0.300 0.000 1.044 264 Y CB 2.176 40.336 38.460 -0.499 0.000 1.245 264 Y HN 0.266 nan 8.280 nan 0.000 0.461 265 L N 3.280 124.614 121.223 0.185 0.000 2.401 265 L HA 0.708 5.049 4.340 0.001 0.000 0.266 265 L C -0.716 176.349 176.870 0.325 0.000 0.991 265 L CA -0.998 53.979 54.840 0.227 0.000 0.818 265 L CB 2.205 44.345 42.059 0.135 0.000 1.321 265 L HN 0.744 nan 8.230 nan 0.000 0.413 266 R N 0.008 120.708 120.500 0.333 0.000 2.710 266 R HA 0.557 4.897 4.340 0.001 0.000 0.270 266 R C -1.487 174.896 176.300 0.138 0.000 1.021 266 R CA -0.805 55.428 56.100 0.222 0.000 0.889 266 R CB 1.481 31.901 30.300 0.201 0.000 1.243 266 R HN 0.527 nan 8.270 nan 0.000 0.464 267 D N 0.406 120.855 120.400 0.082 0.000 2.697 267 D HA -0.165 4.476 4.640 0.001 0.000 0.238 267 D C -0.973 175.362 176.300 0.059 0.000 1.152 267 D CA 1.975 56.007 54.000 0.053 0.000 0.666 267 D CB -0.625 40.194 40.800 0.030 0.000 1.037 267 D HN 0.650 nan 8.370 nan 0.000 0.423 268 T N -0.775 113.816 114.554 0.061 0.000 2.876 268 T HA 0.523 4.874 4.350 0.001 0.000 0.289 268 T C -2.180 172.544 174.700 0.040 0.000 1.014 268 T CA -1.641 60.491 62.100 0.053 0.000 0.986 268 T CB 2.464 71.369 68.868 0.061 0.000 1.021 268 T HN -0.208 nan 8.240 nan 0.000 0.458 269 P HA 0.316 nan 4.420 nan 0.000 0.262 269 P C 0.270 177.583 177.300 0.022 0.000 1.304 269 P CA -0.212 62.903 63.100 0.024 0.000 0.859 269 P CB -0.093 31.619 31.700 0.020 0.000 1.310 270 A N 1.160 123.994 122.820 0.025 0.000 2.406 270 A HA 0.388 4.708 4.320 0.001 0.000 0.243 270 A C 0.886 178.480 177.584 0.017 0.000 1.082 270 A CA -0.082 51.967 52.037 0.020 0.000 0.786 270 A CB -0.107 18.905 19.000 0.021 0.000 1.029 270 A HN 0.327 nan 8.150 nan 0.000 0.495 271 S N 1.464 117.171 115.700 0.011 0.000 2.576 271 S HA 0.110 4.580 4.470 0.001 0.000 0.272 271 S C 1.043 175.648 174.600 0.008 0.000 1.352 271 S CA 0.474 58.679 58.200 0.008 0.000 1.021 271 S CB 0.158 63.360 63.200 0.004 0.000 0.887 271 S HN 0.899 nan 8.310 nan 0.000 0.542 272 M N 2.607 122.210 119.600 0.006 0.000 2.108 272 M HA -0.013 4.467 4.480 0.001 0.000 0.261 272 M C 2.094 178.395 176.300 0.000 0.000 1.066 272 M CA 2.184 57.487 55.300 0.004 0.000 1.107 272 M CB -1.575 31.023 32.600 -0.002 0.000 1.356 272 M HN 0.938 nan 8.290 nan 0.000 0.406 273 A N -0.413 122.406 122.820 -0.002 0.000 1.908 273 A HA -0.223 4.097 4.320 0.001 0.000 0.218 273 A C 2.078 179.660 177.584 -0.004 0.000 1.181 273 A CA 2.172 54.206 52.037 -0.005 0.000 0.627 273 A CB -0.948 18.049 19.000 -0.005 0.000 0.818 273 A HN 0.691 nan 8.150 nan 0.000 0.445 274 E N -0.876 119.323 120.200 -0.001 0.000 2.150 274 E HA -0.151 4.199 4.350 0.001 0.000 0.193 274 E C 2.319 178.920 176.600 0.001 0.000 0.985 274 E CA 0.980 57.379 56.400 -0.001 0.000 0.814 274 E CB -0.080 29.621 29.700 0.003 0.000 0.752 274 E HN 0.543 nan 8.360 nan 0.000 0.466 275 R N 0.597 121.101 120.500 0.007 0.000 2.075 275 R HA -0.055 4.285 4.340 0.001 0.000 0.232 275 R C 2.039 178.339 176.300 0.001 0.000 1.126 275 R CA 1.194 57.301 56.100 0.011 0.000 0.963 275 R CB -0.080 30.233 30.300 0.022 0.000 0.858 275 R HN 0.089 nan 8.270 nan 0.000 0.435 276 N N 0.757 119.455 118.700 -0.004 0.000 2.120 276 N HA -0.172 4.569 4.740 0.001 0.000 0.188 276 N C 1.671 177.170 175.510 -0.018 0.000 1.024 276 N CA 1.309 54.352 53.050 -0.012 0.000 0.852 276 N CB -0.159 38.321 38.487 -0.013 0.000 1.003 276 N HN 0.337 nan 8.380 nan 0.000 0.424 277 Q N 0.260 120.051 119.800 -0.016 0.000 2.124 277 Q HA -0.084 4.257 4.340 0.001 0.000 0.202 277 Q C 1.895 177.880 176.000 -0.025 0.000 0.977 277 Q CA 1.001 56.792 55.803 -0.021 0.000 0.850 277 Q CB 0.025 28.753 28.738 -0.017 0.000 0.901 277 Q HN 0.359 nan 8.270 nan 0.000 0.429 278 Q N 0.251 120.039 119.800 -0.020 0.000 2.079 278 Q HA -0.096 4.245 4.340 0.001 0.000 0.200 278 Q C 2.148 178.128 176.000 -0.033 0.000 0.974 278 Q CA 1.101 56.889 55.803 -0.025 0.000 0.840 278 Q CB -0.123 28.606 28.738 -0.016 0.000 0.898 278 Q HN 0.480 nan 8.270 nan 0.000 0.430 279 I N 0.700 121.252 120.570 -0.030 0.000 2.179 279 I HA -0.261 3.909 4.170 0.001 0.000 0.242 279 I C 2.354 178.445 176.117 -0.043 0.000 1.088 279 I CA 1.057 62.334 61.300 -0.038 0.000 1.357 279 I CB -0.458 37.520 38.000 -0.037 0.000 1.051 279 I HN 0.062 nan 8.210 nan 0.000 0.409 280 A N 0.958 123.753 122.820 -0.042 0.000 1.940 280 A HA -0.151 4.169 4.320 0.001 0.000 0.219 280 A C 2.422 179.973 177.584 -0.055 0.000 1.176 280 A CA 1.955 53.962 52.037 -0.051 0.000 0.631 280 A CB -1.398 17.573 19.000 -0.048 0.000 0.814 280 A HN 0.481 nan 8.150 nan 0.000 0.446 281 G N -0.147 108.625 108.800 -0.047 0.000 2.408 281 G HA2 -0.151 3.809 3.960 0.001 0.000 0.217 281 G HA3 -0.151 3.809 3.960 0.001 0.000 0.217 281 G C 1.493 176.366 174.900 -0.044 0.000 1.150 281 G CA 1.062 46.135 45.100 -0.045 0.000 0.776 281 G HN 0.494 nan 8.290 nan 0.000 0.542 282 I N 1.195 121.737 120.570 -0.047 0.000 2.315 282 I HA -0.050 4.120 4.170 0.001 0.000 0.248 282 I C 3.030 179.132 176.117 -0.026 0.000 1.117 282 I CA 0.893 62.167 61.300 -0.044 0.000 1.404 282 I CB -0.311 37.657 38.000 -0.055 0.000 1.071 282 I HN 0.235 nan 8.210 nan 0.000 0.419 283 G N 0.494 109.271 108.800 -0.039 0.000 2.422 283 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 283 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 283 G C 1.859 176.705 174.900 -0.090 0.000 1.146 283 G CA 0.778 45.848 45.100 -0.049 0.000 0.769 283 G HN 0.479 nan 8.290 nan 0.000 0.547 284 A N 1.115 123.880 122.820 -0.092 0.000 1.930 284 A HA 0.320 4.640 4.320 0.001 0.000 0.217 284 A C 2.787 180.341 177.584 -0.049 0.000 1.175 284 A CA 2.072 54.041 52.037 -0.113 0.000 0.627 284 A CB -0.671 18.276 19.000 -0.087 0.000 0.815 284 A HN 0.719 nan 8.150 nan 0.000 0.443 285 A N -0.204 122.627 122.820 0.017 0.000 1.933 285 A HA -0.011 4.309 4.320 0.001 0.000 0.218 285 A C 2.154 179.856 177.584 0.196 0.000 1.175 285 A CA 1.422 53.538 52.037 0.131 0.000 0.628 285 A CB -0.551 18.489 19.000 0.068 0.000 0.814 285 A HN 0.471 nan 8.150 nan 0.000 0.444 286 L N -0.636 120.664 121.223 0.129 0.000 2.027 286 L HA -0.166 4.175 4.340 0.001 0.000 0.206 286 L C 2.483 179.557 176.870 0.340 0.000 1.074 286 L CA 1.284 56.269 54.840 0.241 0.000 0.745 286 L CB -0.528 41.692 42.059 0.268 0.000 0.898 286 L HN 0.363 nan 8.230 nan 0.000 0.433 287 I N -0.273 120.306 120.570 0.014 0.000 2.226 287 I HA -0.276 3.894 4.170 0.001 0.000 0.245 287 I C 2.295 178.388 176.117 -0.040 0.000 1.100 287 I CA 1.424 62.544 61.300 -0.300 0.000 1.374 287 I CB -0.252 37.278 38.000 -0.783 0.000 1.057 287 I HN 0.297 nan 8.210 nan 0.000 0.413 288 E N -0.501 119.639 120.200 -0.101 0.000 2.358 288 E HA -0.116 4.235 4.350 0.001 0.000 0.195 288 E C 0.095 176.429 176.600 -0.444 0.000 1.010 288 E CA 0.675 56.913 56.400 -0.270 0.000 0.856 288 E CB 0.116 29.574 29.700 -0.404 0.000 0.795 288 E HN 0.630 nan 8.360 nan 0.000 0.504 289 H N -1.463 117.704 119.070 0.162 0.000 2.535 289 H HA 0.079 4.636 4.556 0.001 0.000 0.232 289 H C 0.004 175.465 175.328 0.221 0.000 1.405 289 H CA -0.517 55.622 56.048 0.151 0.000 1.224 289 H CB -0.078 29.728 29.762 0.073 0.000 1.763 289 H HN 0.190 nan 8.280 nan 0.000 0.529 290 W N 1.115 122.505 121.300 0.151 0.000 2.453 290 W HA -0.023 4.638 4.660 0.001 0.000 0.289 290 W C -0.232 176.361 176.519 0.124 0.000 1.215 290 W CA 0.645 58.097 57.345 0.178 0.000 1.297 290 W CB 0.528 30.165 29.460 0.296 0.000 1.113 290 W HN 0.310 nan 8.180 nan 0.000 0.551 291 Q N 2.433 122.360 119.800 0.212 0.000 2.513 291 Q HA 0.183 4.524 4.340 0.001 0.000 0.227 291 Q C -0.512 175.492 176.000 0.008 0.000 1.257 291 Q CA 0.784 56.635 55.803 0.080 0.000 0.915 291 Q CB 0.252 29.064 28.738 0.123 0.000 1.507 291 Q HN 0.288 nan 8.270 nan 0.000 0.543 292 R N 0.000 120.449 120.500 -0.085 0.000 2.786 292 R HA 0.000 4.341 4.340 0.001 0.000 0.208 292 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 292 R CB 0.000 30.251 30.300 -0.082 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535