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 2cv4_1_B DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEXEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVXT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTXL YYPXELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARXE DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL Y 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.237 177.300 -0.105 0.000 1.155 2 P CA 0.000 63.039 63.100 -0.102 0.000 0.800 2 P CB 0.000 31.644 31.700 -0.094 0.000 0.726 3 G N -0.491 108.223 108.800 -0.144 0.000 2.619 3 G HA2 0.597 4.557 3.960 -0.001 0.000 0.296 3 G HA3 0.597 4.557 3.960 -0.001 0.000 0.296 3 G C -0.871 173.975 174.900 -0.091 0.000 1.334 3 G CA -0.366 44.665 45.100 -0.114 0.000 0.934 3 G HN 0.731 nan 8.290 nan 0.000 0.476 4 S N -0.911 114.762 115.700 -0.045 0.000 2.565 4 S HA 0.684 5.154 4.470 -0.001 0.000 0.274 4 S C -0.129 174.479 174.600 0.013 0.000 1.309 4 S CA -0.256 57.932 58.200 -0.019 0.000 1.043 4 S CB 0.845 64.039 63.200 -0.010 0.000 0.939 4 S HN 1.439 nan 8.310 nan 0.000 0.504 5 I N -1.590 119.001 120.570 0.034 0.000 2.913 5 I HA 0.725 4.894 4.170 -0.001 0.000 0.302 5 I C -3.217 172.964 176.117 0.108 0.000 1.246 5 I CA -2.663 58.700 61.300 0.106 0.000 1.010 5 I CB 0.392 38.476 38.000 0.140 0.000 1.259 5 I HN 0.363 nan 8.210 nan 0.000 0.434 6 P HA 0.456 nan 4.420 nan 0.000 0.271 6 P C -1.083 176.303 177.300 0.144 0.000 1.233 6 P CA -0.101 63.066 63.100 0.113 0.000 0.789 6 P CB 0.436 32.215 31.700 0.132 0.000 0.951 7 L N 0.835 122.116 121.223 0.097 0.000 2.319 7 L HA 0.477 4.817 4.340 -0.001 0.000 0.267 7 L C 0.295 177.214 176.870 0.081 0.000 1.011 7 L CA -1.163 53.728 54.840 0.084 0.000 0.818 7 L CB 1.221 43.309 42.059 0.049 0.000 1.316 7 L HN 0.245 nan 8.230 nan 0.000 0.432 8 I N 1.454 122.063 120.570 0.065 0.000 2.683 8 I HA 0.092 4.262 4.170 -0.001 0.000 0.286 8 I C 1.190 177.327 176.117 0.033 0.000 1.175 8 I CA 1.345 62.674 61.300 0.049 0.000 1.429 8 I CB 0.544 38.565 38.000 0.035 0.000 1.371 8 I HN 0.975 nan 8.210 nan 0.000 0.569 9 G N 4.559 113.373 108.800 0.024 0.000 2.313 9 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.215 9 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.215 9 G C 0.149 175.057 174.900 0.013 0.000 1.023 9 G CA -0.515 44.592 45.100 0.012 0.000 0.626 9 G HN 0.592 nan 8.290 nan 0.000 0.503 10 E N 1.080 121.295 120.200 0.026 0.000 2.374 10 E HA 0.452 4.801 4.350 -0.001 0.000 0.260 10 E C 0.430 177.050 176.600 0.033 0.000 1.101 10 E CA -0.639 55.776 56.400 0.025 0.000 0.907 10 E CB 0.887 30.601 29.700 0.025 0.000 1.014 10 E HN 0.186 nan 8.360 nan 0.000 0.427 11 R N 1.478 121.996 120.500 0.030 0.000 2.490 11 R HA 0.086 4.426 4.340 -0.001 0.000 0.280 11 R C -0.441 175.907 176.300 0.079 0.000 1.077 11 R CA -0.264 55.870 56.100 0.057 0.000 1.065 11 R CB 0.297 30.625 30.300 0.048 0.000 1.003 11 R HN 0.423 nan 8.270 nan 0.000 0.470 12 F N 5.809 125.758 119.950 -0.001 0.000 2.578 12 F HA 0.122 4.649 4.527 -0.001 0.000 0.381 12 F C -1.639 174.169 175.800 0.013 0.000 1.069 12 F CA -1.452 56.549 58.000 0.001 0.000 1.231 12 F CB 0.419 39.441 39.000 0.037 0.000 1.086 12 F HN 0.414 nan 8.300 nan 0.000 0.564 13 P HA -0.098 nan 4.420 nan 0.000 0.260 13 P C -0.524 176.757 177.300 -0.032 0.000 1.172 13 P CA 0.398 63.348 63.100 -0.250 0.000 0.760 13 P CB 0.405 31.867 31.700 -0.396 0.000 0.773 17 V N -1.018 118.876 119.914 -0.033 0.000 3.001 17 V HA 0.763 4.882 4.120 -0.001 0.000 0.314 17 V C -0.239 175.822 176.094 -0.054 0.000 1.099 17 V CA -0.605 61.675 62.300 -0.033 0.000 0.989 17 V CB 2.030 33.838 31.823 -0.026 0.000 1.040 17 V HN 0.574 nan 8.190 nan 0.000 0.434 18 T N 2.990 117.519 114.554 -0.042 0.000 2.795 18 T HA 0.708 5.058 4.350 -0.001 0.000 0.282 18 T C 0.176 174.847 174.700 -0.048 0.000 0.980 18 T CA 0.165 62.234 62.100 -0.052 0.000 1.012 18 T CB 1.164 70.001 68.868 -0.051 0.000 0.936 18 T HN 1.287 nan 8.240 nan 0.000 0.457 19 T N -1.148 113.370 114.554 -0.060 0.000 2.888 19 T HA 0.416 4.765 4.350 -0.001 0.000 0.288 19 T C 0.360 175.045 174.700 -0.024 0.000 1.063 19 T CA -0.880 61.191 62.100 -0.049 0.000 1.010 19 T CB 1.420 70.219 68.868 -0.114 0.000 1.214 19 T HN 0.418 nan 8.240 nan 0.000 0.533 20 D N -1.315 119.085 120.400 0.001 0.000 2.352 20 D HA 0.005 4.644 4.640 -0.001 0.000 0.232 20 D C 0.880 177.294 176.300 0.191 0.000 1.055 20 D CA 0.502 54.533 54.000 0.052 0.000 0.891 20 D CB -0.610 40.241 40.800 0.086 0.000 0.897 20 D HN 0.847 nan 8.370 nan 0.000 0.529 21 H N -1.260 117.778 119.070 -0.053 0.000 2.986 21 H HA 0.447 5.002 4.556 -0.001 0.000 0.267 21 H C 0.856 176.144 175.328 -0.068 0.000 1.072 21 H CA -0.231 55.784 56.048 -0.055 0.000 1.202 21 H CB 1.342 31.073 29.762 -0.052 0.000 1.535 21 H HN 0.277 nan 8.280 nan 0.000 0.522 22 G N 0.635 109.459 108.800 0.040 0.000 2.347 22 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.341 22 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.341 22 G C -1.316 173.545 174.900 -0.065 0.000 1.287 22 G CA -0.775 44.314 45.100 -0.020 0.000 0.984 22 G HN 0.030 nan 8.290 nan 0.000 0.526 23 V N 0.677 120.550 119.914 -0.069 0.000 2.686 23 V HA 0.626 4.745 4.120 -0.001 0.000 0.295 23 V C 0.769 176.781 176.094 -0.137 0.000 1.055 23 V CA 0.135 62.384 62.300 -0.085 0.000 1.050 23 V CB 0.984 32.774 31.823 -0.055 0.000 0.984 23 V HN 0.632 nan 8.190 nan 0.000 0.482 24 I N 3.647 124.114 120.570 -0.173 0.000 2.802 24 I HA 0.453 4.622 4.170 -0.001 0.000 0.298 24 I C -0.434 175.579 176.117 -0.173 0.000 1.176 24 I CA -0.824 60.308 61.300 -0.280 0.000 1.025 24 I CB 2.501 40.219 38.000 -0.470 0.000 1.243 24 I HN 0.504 nan 8.210 nan 0.000 0.424 25 K N 5.899 126.218 120.400 -0.135 0.000 2.185 25 K HA 0.674 4.994 4.320 -0.001 0.000 0.269 25 K C -1.568 174.990 176.600 -0.070 0.000 0.987 25 K CA -0.522 55.729 56.287 -0.061 0.000 0.865 25 K CB 1.249 33.737 32.500 -0.019 0.000 1.090 25 K HN 0.504 nan 8.250 nan 0.000 0.450 26 L N 6.186 127.402 121.223 -0.012 0.000 2.334 26 L HA 0.433 4.773 4.340 -0.001 0.000 0.276 26 L C -1.633 175.351 176.870 0.191 0.000 1.014 26 L CA -1.908 52.935 54.840 0.005 0.000 0.815 26 L CB 2.072 44.143 42.059 0.020 0.000 1.268 26 L HN 0.608 nan 8.230 nan 0.000 0.428 27 P HA 0.058 nan 4.420 nan 0.000 0.261 27 P C 0.222 177.573 177.300 0.084 0.000 1.268 27 P CA 0.090 63.284 63.100 0.157 0.000 0.833 27 P CB 0.483 32.395 31.700 0.353 0.000 1.231 28 D N -0.297 120.135 120.400 0.054 0.000 2.170 28 D HA -0.248 4.392 4.640 -0.001 0.000 0.193 28 D C 1.890 178.160 176.300 -0.051 0.000 1.004 28 D CA 1.253 55.262 54.000 0.015 0.000 0.860 28 D CB -1.168 39.639 40.800 0.012 0.000 0.931 28 D HN 0.346 nan 8.370 nan 0.000 0.448 29 H N -1.232 117.689 119.070 -0.248 0.000 2.489 29 H HA -0.141 4.414 4.556 -0.001 0.000 0.293 29 H C 1.068 176.081 175.328 -0.525 0.000 1.066 29 H CA 1.210 57.003 56.048 -0.425 0.000 1.305 29 H CB 0.145 29.541 29.762 -0.611 0.000 1.386 29 H HN 0.293 nan 8.280 nan 0.000 0.551 30 Y N -1.339 118.888 120.300 -0.122 0.000 2.500 30 Y HA 0.011 4.561 4.550 -0.001 0.000 0.284 30 Y C 2.685 178.582 175.900 -0.006 0.000 1.118 30 Y CA 0.341 58.392 58.100 -0.081 0.000 1.241 30 Y CB -0.175 38.262 38.460 -0.038 0.000 1.171 30 Y HN -0.088 nan 8.280 nan 0.000 0.540 31 V N 0.319 120.318 119.914 0.141 0.000 2.233 31 V HA -0.321 3.799 4.120 -0.001 0.000 0.247 31 V C 2.330 178.449 176.094 0.041 0.000 1.050 31 V CA 2.430 64.787 62.300 0.096 0.000 1.010 31 V CB -1.237 30.632 31.823 0.077 0.000 0.637 31 V HN 0.568 nan 8.190 nan 0.000 0.444 32 S N -0.553 115.141 115.700 -0.010 0.000 2.571 32 S HA -0.233 4.237 4.470 -0.001 0.000 0.245 32 S C 1.549 176.123 174.600 -0.043 0.000 0.976 32 S CA 1.516 59.696 58.200 -0.034 0.000 0.954 32 S CB -0.421 62.739 63.200 -0.066 0.000 0.756 32 S HN 0.777 nan 8.310 nan 0.000 0.535 33 Q N 0.009 119.792 119.800 -0.029 0.000 2.217 33 Q HA 0.315 4.655 4.340 -0.001 0.000 0.217 33 Q C 0.943 176.978 176.000 0.058 0.000 0.844 33 Q CA 0.117 55.915 55.803 -0.008 0.000 0.957 33 Q CB 0.612 29.335 28.738 -0.025 0.000 1.127 33 Q HN 0.714 nan 8.270 nan 0.000 0.503 34 G N 2.401 111.248 108.800 0.080 0.000 2.295 34 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.287 34 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.287 34 G C -0.322 174.688 174.900 0.184 0.000 1.055 34 G CA 0.482 45.651 45.100 0.115 0.000 0.922 34 G HN 0.108 nan 8.290 nan 0.000 0.503 35 K N -1.228 119.307 120.400 0.225 0.000 2.316 35 K HA 0.512 4.832 4.320 -0.001 0.000 0.251 35 K C -0.417 176.414 176.600 0.385 0.000 0.934 35 K CA -0.968 55.502 56.287 0.306 0.000 0.802 35 K CB 1.369 34.036 32.500 0.279 0.000 1.171 35 K HN 0.107 nan 8.250 nan 0.000 0.426 36 W N 2.899 124.252 121.300 0.088 0.000 2.283 36 W HA 0.341 5.001 4.660 -0.001 0.000 0.341 36 W C -0.040 176.497 176.519 0.030 0.000 1.206 36 W CA -0.164 57.205 57.345 0.041 0.000 1.294 36 W CB 0.361 29.820 29.460 -0.002 0.000 1.154 36 W HN 0.392 nan 8.180 nan 0.000 0.613 37 F N -0.258 119.659 119.950 -0.056 0.000 2.601 37 F HA 0.771 5.297 4.527 -0.001 0.000 0.309 37 F C -1.503 174.176 175.800 -0.201 0.000 1.089 37 F CA -1.740 56.068 58.000 -0.320 0.000 0.940 37 F CB 0.616 39.078 39.000 -0.896 0.000 1.273 37 F HN -0.056 nan 8.300 nan 0.000 0.450 38 V N 4.364 124.239 119.914 -0.065 0.000 2.357 38 V HA 0.399 4.518 4.120 -0.001 0.000 0.284 38 V C -0.530 175.556 176.094 -0.014 0.000 1.018 38 V CA -0.655 61.602 62.300 -0.073 0.000 0.841 38 V CB 1.431 33.189 31.823 -0.107 0.000 0.991 38 V HN 0.887 nan 8.190 nan 0.000 0.437 39 L N 7.418 128.679 121.223 0.064 0.000 2.280 39 L HA 0.687 5.027 4.340 -0.001 0.000 0.287 39 L C -0.852 176.076 176.870 0.098 0.000 1.023 39 L CA -0.385 54.470 54.840 0.025 0.000 0.819 39 L CB 0.579 42.721 42.059 0.138 0.000 1.212 39 L HN 0.681 nan 8.230 nan 0.000 0.420 40 F N 2.409 122.274 119.950 -0.141 0.000 2.522 40 F HA 0.816 5.342 4.527 -0.001 0.000 0.324 40 F C -0.069 175.739 175.800 0.012 0.000 1.077 40 F CA -0.790 57.145 58.000 -0.109 0.000 0.944 40 F CB 1.433 40.273 39.000 -0.266 0.000 1.175 40 F HN 0.391 nan 8.300 nan 0.000 0.468 41 S N 1.025 116.798 115.700 0.123 0.000 2.621 41 S HA 0.625 5.095 4.470 -0.001 0.000 0.302 41 S C -1.414 173.222 174.600 0.061 0.000 1.093 41 S CA -0.653 57.634 58.200 0.146 0.000 1.017 41 S CB 1.420 64.722 63.200 0.170 0.000 1.077 41 S HN 0.844 nan 8.310 nan 0.000 0.517 42 H N 0.704 119.918 119.070 0.240 0.000 2.865 42 H HA 0.339 4.895 4.556 -0.001 0.000 0.362 42 H C -2.069 173.374 175.328 0.191 0.000 1.114 42 H CA -1.623 54.584 56.048 0.265 0.000 1.208 42 H CB 2.421 32.409 29.762 0.378 0.000 1.727 42 H HN 0.467 nan 8.280 nan 0.000 0.534 43 P HA -0.019 nan 4.420 nan 0.000 0.216 43 P C 0.005 177.435 177.300 0.217 0.000 1.153 43 P CA 0.864 64.098 63.100 0.224 0.000 0.848 43 P CB 1.021 32.812 31.700 0.150 0.000 0.787 44 A N -0.965 121.912 122.820 0.095 0.000 2.594 44 A HA 0.447 4.766 4.320 -0.001 0.000 0.296 44 A C -1.340 176.001 177.584 -0.405 0.000 1.061 44 A CA -0.663 51.343 52.037 -0.052 0.000 0.689 44 A CB 0.568 19.532 19.000 -0.060 0.000 1.280 44 A HN -0.181 nan 8.150 nan 0.000 0.406 45 D N 0.005 120.057 120.400 -0.579 0.000 2.368 45 D HA 0.477 5.116 4.640 -0.001 0.000 0.240 45 D C 0.380 175.953 176.300 -1.211 0.000 1.169 45 D CA 0.559 53.676 54.000 -1.472 0.000 0.906 45 D CB -0.132 40.170 40.800 -0.829 0.000 1.187 45 D HN 0.556 nan 8.370 nan 0.000 0.435 46 F N -1.674 117.126 119.950 -1.918 0.000 3.093 46 F HA -0.259 4.268 4.527 -0.001 0.000 0.287 46 F C 0.569 176.006 175.800 -0.606 0.000 0.882 46 F CA 0.622 58.003 58.000 -1.032 0.000 1.063 46 F CB -1.909 36.698 39.000 -0.656 0.000 1.097 46 F HN 0.227 nan 8.300 nan 0.000 0.604 47 T N -2.502 111.786 114.554 -0.443 0.000 2.885 47 T HA 0.526 4.875 4.350 -0.001 0.000 0.285 47 T C -1.060 173.630 174.700 -0.016 0.000 1.019 47 T CA -1.492 60.504 62.100 -0.174 0.000 1.010 47 T CB 2.650 71.437 68.868 -0.134 0.000 1.022 47 T HN -0.148 nan 8.240 nan 0.000 0.466 48 P HA -0.020 nan 4.420 nan 0.000 0.214 48 P C 1.049 178.442 177.300 0.154 0.000 1.162 48 P CA 0.401 63.555 63.100 0.090 0.000 0.874 48 P CB -0.157 31.577 31.700 0.056 0.000 0.784 52 T N 1.115 115.831 114.554 0.269 0.000 2.833 52 T HA -0.006 4.344 4.350 -0.001 0.000 0.269 52 T C 1.504 176.332 174.700 0.214 0.000 1.054 52 T CA 1.722 63.947 62.100 0.208 0.000 1.135 52 T CB -0.228 68.731 68.868 0.152 0.000 0.869 52 T HN 0.447 nan 8.240 nan 0.000 0.466 53 E N 0.134 120.515 120.200 0.302 0.000 2.072 53 E HA 0.016 4.365 4.350 -0.001 0.000 0.191 53 E C 1.790 178.610 176.600 0.367 0.000 0.985 53 E CA 0.951 57.516 56.400 0.275 0.000 0.801 53 E CB -0.278 29.669 29.700 0.413 0.000 0.750 53 E HN 0.494 nan 8.360 nan 0.000 0.452 54 F N 0.471 120.596 119.950 0.292 0.000 2.161 54 F HA -0.208 4.318 4.527 -0.001 0.000 0.300 54 F C 2.256 178.203 175.800 0.245 0.000 1.089 54 F CA 0.819 58.999 58.000 0.300 0.000 1.282 54 F CB -0.481 38.482 39.000 -0.062 0.000 1.010 54 F HN -0.108 nan 8.300 nan 0.000 0.485 55 V N -1.438 118.652 119.914 0.294 0.000 2.358 55 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 55 V C 2.503 178.692 176.094 0.159 0.000 1.047 55 V CA 1.921 64.334 62.300 0.188 0.000 1.035 55 V CB -0.769 31.144 31.823 0.150 0.000 0.658 55 V HN 0.404 nan 8.190 nan 0.000 0.452 56 S N -0.469 115.296 115.700 0.108 0.000 2.359 56 S HA -0.203 4.266 4.470 -0.001 0.000 0.224 56 S C 1.907 176.507 174.600 0.001 0.000 1.035 56 S CA 1.773 59.972 58.200 -0.001 0.000 1.018 56 S CB -0.424 62.700 63.200 -0.126 0.000 0.876 56 S HN 0.475 nan 8.310 nan 0.000 0.448 57 F N 1.894 121.837 119.950 -0.012 0.000 2.171 57 F HA 0.058 4.584 4.527 -0.001 0.000 0.300 57 F C 2.607 178.533 175.800 0.209 0.000 1.090 57 F CA 0.930 58.906 58.000 -0.040 0.000 1.293 57 F CB -0.910 37.848 39.000 -0.404 0.000 1.013 57 F HN 0.299 nan 8.300 nan 0.000 0.486 58 A N -0.043 123.056 122.820 0.464 0.000 1.902 58 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 58 A C 2.292 180.042 177.584 0.276 0.000 1.181 58 A CA 1.203 53.454 52.037 0.357 0.000 0.623 58 A CB -0.429 18.678 19.000 0.179 0.000 0.818 58 A HN 0.155 nan 8.150 nan 0.000 0.443 59 R N -0.447 120.176 120.500 0.205 0.000 2.189 59 R HA 0.014 4.354 4.340 -0.001 0.000 0.223 59 R C 1.259 177.663 176.300 0.173 0.000 1.092 59 R CA 0.948 57.140 56.100 0.154 0.000 0.989 59 R CB -0.328 30.031 30.300 0.097 0.000 0.876 59 R HN 0.521 nan 8.270 nan 0.000 0.457 60 R N -0.883 119.754 120.500 0.228 0.000 2.432 60 R HA 0.111 4.450 4.340 -0.001 0.000 0.260 60 R C 1.206 177.725 176.300 0.365 0.000 0.935 60 R CA -0.226 55.993 56.100 0.198 0.000 1.080 60 R CB 0.060 30.413 30.300 0.089 0.000 1.155 60 R HN 0.174 nan 8.270 nan 0.000 0.531 61 Y N 1.912 122.390 120.300 0.297 0.000 2.151 61 Y HA -0.293 4.257 4.550 -0.001 0.000 0.284 61 Y C 1.955 178.006 175.900 0.251 0.000 1.166 61 Y CA 1.530 59.833 58.100 0.337 0.000 1.163 61 Y CB 0.400 39.032 38.460 0.288 0.000 0.974 61 Y HN 0.013 nan 8.280 nan 0.000 0.511 62 E N 0.150 120.473 120.200 0.205 0.000 2.110 62 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 62 E C 1.723 178.321 176.600 -0.004 0.000 0.988 62 E CA 1.345 57.781 56.400 0.061 0.000 0.804 62 E CB -0.390 29.367 29.700 0.095 0.000 0.745 62 E HN 0.595 nan 8.360 nan 0.000 0.458 63 D N -0.277 120.119 120.400 -0.006 0.000 2.178 63 D HA -0.109 4.530 4.640 -0.001 0.000 0.201 63 D C 1.724 177.895 176.300 -0.215 0.000 0.980 63 D CA 0.629 54.571 54.000 -0.097 0.000 0.842 63 D CB -0.264 40.448 40.800 -0.147 0.000 0.948 63 D HN 0.145 nan 8.370 nan 0.000 0.472 64 F N 1.064 120.941 119.950 -0.121 0.000 2.206 64 F HA -0.065 4.461 4.527 -0.001 0.000 0.298 64 F C 2.552 178.236 175.800 -0.195 0.000 1.090 64 F CA 0.667 58.569 58.000 -0.162 0.000 1.323 64 F CB -0.182 38.727 39.000 -0.152 0.000 1.028 64 F HN -0.134 nan 8.300 nan 0.000 0.492 65 Q N 0.337 120.074 119.800 -0.105 0.000 2.084 65 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 65 Q C 2.321 178.286 176.000 -0.058 0.000 0.978 65 Q CA 1.253 56.978 55.803 -0.130 0.000 0.844 65 Q CB -0.630 27.992 28.738 -0.192 0.000 0.898 65 Q HN 0.414 nan 8.270 nan 0.000 0.426 66 R N 0.302 120.771 120.500 -0.052 0.000 2.154 66 R HA -0.110 4.229 4.340 -0.001 0.000 0.248 66 R C 2.097 178.370 176.300 -0.045 0.000 1.155 66 R CA 0.966 57.045 56.100 -0.035 0.000 0.979 66 R CB -0.270 30.015 30.300 -0.024 0.000 0.869 66 R HN 0.250 nan 8.270 nan 0.000 0.452 67 L N -0.657 120.526 121.223 -0.067 0.000 2.592 67 L HA 0.185 4.524 4.340 -0.001 0.000 0.227 67 L C 0.993 177.795 176.870 -0.113 0.000 1.127 67 L CA 0.263 55.036 54.840 -0.111 0.000 0.884 67 L CB 0.258 42.220 42.059 -0.162 0.000 1.065 67 L HN 0.396 nan 8.230 nan 0.000 0.457 68 G N 0.929 109.703 108.800 -0.043 0.000 2.198 68 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.257 68 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.257 68 G C -0.102 174.831 174.900 0.054 0.000 1.042 68 G CA 0.101 45.206 45.100 0.007 0.000 0.791 68 G HN 0.138 nan 8.290 nan 0.000 0.502 69 V N 0.529 120.478 119.914 0.058 0.000 2.448 69 V HA 0.503 4.623 4.120 -0.001 0.000 0.295 69 V C -0.043 176.097 176.094 0.076 0.000 1.025 69 V CA -1.077 61.304 62.300 0.135 0.000 0.859 69 V CB 1.881 33.831 31.823 0.212 0.000 0.988 69 V HN 0.285 nan 8.190 nan 0.000 0.431 70 D N 3.129 123.542 120.400 0.022 0.000 2.277 70 D HA 0.607 5.247 4.640 -0.001 0.000 0.250 70 D C -0.657 175.524 176.300 -0.199 0.000 1.032 70 D CA -0.221 53.745 54.000 -0.058 0.000 0.947 70 D CB 2.211 42.968 40.800 -0.071 0.000 1.159 70 D HN 0.293 nan 8.370 nan 0.000 0.460 71 L N 1.672 122.798 121.223 -0.162 0.000 2.334 71 L HA 0.644 4.983 4.340 -0.001 0.000 0.273 71 L C -0.175 176.504 176.870 -0.318 0.000 1.013 71 L CA -0.833 53.781 54.840 -0.378 0.000 0.816 71 L CB 2.209 43.859 42.059 -0.682 0.000 1.278 71 L HN 0.237 nan 8.230 nan 0.000 0.431 72 I N 0.885 121.164 120.570 -0.485 0.000 2.667 72 I HA 0.539 4.709 4.170 -0.001 0.000 0.288 72 I C -0.334 175.259 176.117 -0.872 0.000 1.267 72 I CA -0.121 60.916 61.300 -0.439 0.000 1.055 72 I CB 1.824 39.677 38.000 -0.244 0.000 1.294 72 I HN 0.643 nan 8.210 nan 0.000 0.429 73 G N 6.518 114.809 108.800 -0.848 0.000 2.511 73 G HA2 0.693 4.653 3.960 -0.001 0.000 0.316 73 G HA3 0.693 4.653 3.960 -0.001 0.000 0.316 73 G C -1.681 173.017 174.900 -0.338 0.000 1.210 73 G CA -0.692 43.811 45.100 -0.995 0.000 0.969 73 G HN 0.667 nan 8.290 nan 0.000 0.492 74 L N -0.194 120.961 121.223 -0.114 0.000 2.455 74 L HA 0.756 5.096 4.340 -0.001 0.000 0.264 74 L C -0.650 176.328 176.870 0.179 0.000 0.968 74 L CA -0.600 54.263 54.840 0.039 0.000 0.827 74 L CB 2.218 44.309 42.059 0.053 0.000 1.317 74 L HN 0.699 nan 8.230 nan 0.000 0.407 75 S N 1.743 117.564 115.700 0.200 0.000 2.579 75 S HA 0.450 4.919 4.470 -0.001 0.000 0.272 75 S C 0.430 175.165 174.600 0.225 0.000 1.141 75 S CA -0.514 57.841 58.200 0.259 0.000 0.843 75 S CB 1.984 65.375 63.200 0.317 0.000 1.122 75 S HN 0.444 nan 8.310 nan 0.000 0.468 76 V N 1.943 121.960 119.914 0.173 0.000 2.809 76 V HA 0.014 4.133 4.120 -0.001 0.000 0.256 76 V C 1.038 177.173 176.094 0.067 0.000 1.080 76 V CA 1.090 63.449 62.300 0.099 0.000 1.102 76 V CB -0.679 31.176 31.823 0.054 0.000 0.705 76 V HN 0.727 nan 8.190 nan 0.000 0.475 77 D N 1.023 121.479 120.400 0.094 0.000 2.354 77 D HA 0.135 4.774 4.640 -0.001 0.000 0.238 77 D C 0.759 176.921 176.300 -0.230 0.000 1.250 77 D CA 0.572 54.562 54.000 -0.016 0.000 0.911 77 D CB 0.828 41.639 40.800 0.018 0.000 1.163 77 D HN 0.446 nan 8.370 nan 0.000 0.456 78 S N -1.028 114.525 115.700 -0.245 0.000 2.634 78 S HA 0.112 4.581 4.470 -0.001 0.000 0.261 78 S C 1.551 175.766 174.600 -0.643 0.000 1.271 78 S CA -0.398 57.618 58.200 -0.306 0.000 0.985 78 S CB 1.044 64.231 63.200 -0.023 0.000 0.968 78 S HN 0.341 nan 8.310 nan 0.000 0.568 79 V N -1.572 117.981 119.914 -0.602 0.000 2.515 79 V HA -0.031 4.089 4.120 -0.001 0.000 0.250 79 V C 1.848 177.669 176.094 -0.455 0.000 1.058 79 V CA 1.285 63.251 62.300 -0.557 0.000 1.064 79 V CB -1.608 29.888 31.823 -0.545 0.000 0.675 79 V HN 0.765 nan 8.190 nan 0.000 0.461 80 F N 1.638 121.556 119.950 -0.053 0.000 2.146 80 F HA -0.010 4.516 4.527 -0.001 0.000 0.298 80 F C 2.781 178.621 175.800 0.067 0.000 1.096 80 F CA 1.649 59.660 58.000 0.019 0.000 1.275 80 F CB -1.183 37.826 39.000 0.015 0.000 1.008 80 F HN 0.081 nan 8.300 nan 0.000 0.480 81 S N -1.173 114.629 115.700 0.169 0.000 2.383 81 S HA -0.163 4.307 4.470 -0.001 0.000 0.227 81 S C 1.809 176.556 174.600 0.244 0.000 1.026 81 S CA 0.981 59.316 58.200 0.225 0.000 0.981 81 S CB -0.419 62.868 63.200 0.144 0.000 0.818 81 S HN 0.352 nan 8.310 nan 0.000 0.472 82 H N 1.529 120.654 119.070 0.091 0.000 2.319 82 H HA 0.041 4.597 4.556 -0.001 0.000 0.299 82 H C 2.093 177.458 175.328 0.062 0.000 1.092 82 H CA 1.091 57.184 56.048 0.076 0.000 1.302 82 H CB -0.714 29.052 29.762 0.007 0.000 1.373 82 H HN 0.358 nan 8.280 nan 0.000 0.497 83 I N 0.409 121.097 120.570 0.197 0.000 2.226 83 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 83 I C 2.287 178.514 176.117 0.184 0.000 1.100 83 I CA 1.050 62.437 61.300 0.144 0.000 1.374 83 I CB -0.136 37.939 38.000 0.124 0.000 1.057 83 I HN 0.074 nan 8.210 nan 0.000 0.413 84 K N 0.018 120.579 120.400 0.268 0.000 2.057 84 K HA -0.226 4.094 4.320 -0.001 0.000 0.207 84 K C 1.776 178.642 176.600 0.442 0.000 1.049 84 K CA 1.337 57.850 56.287 0.376 0.000 0.931 84 K CB -0.717 32.067 32.500 0.474 0.000 0.714 84 K HN 0.417 nan 8.250 nan 0.000 0.440 85 W N 2.606 123.858 121.300 -0.080 0.000 2.358 85 W HA -0.131 4.529 4.660 -0.001 0.000 0.303 85 W C 1.794 178.197 176.519 -0.194 0.000 1.208 85 W CA 1.352 58.317 57.345 -0.634 0.000 1.274 85 W CB -0.291 28.528 29.460 -1.069 0.000 1.138 85 W HN 0.004 nan 8.180 nan 0.000 0.515 86 K N -0.048 120.291 120.400 -0.103 0.000 2.057 86 K HA -0.249 4.070 4.320 -0.001 0.000 0.207 86 K C 2.079 178.674 176.600 -0.008 0.000 1.049 86 K CA 1.897 58.067 56.287 -0.196 0.000 0.931 86 K CB -0.498 31.908 32.500 -0.157 0.000 0.714 86 K HN 0.272 nan 8.250 nan 0.000 0.440 87 E N 0.066 120.331 120.200 0.110 0.000 2.058 87 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 87 E C 1.854 178.601 176.600 0.244 0.000 0.997 87 E CA 1.463 57.955 56.400 0.152 0.000 0.801 87 E CB -0.240 29.574 29.700 0.191 0.000 0.746 87 E HN 0.437 nan 8.360 nan 0.000 0.450 88 W N 1.053 122.462 121.300 0.181 0.000 2.342 88 W HA -0.159 4.501 4.660 -0.001 0.000 0.297 88 W C 1.896 178.541 176.519 0.211 0.000 1.213 88 W CA 1.681 59.192 57.345 0.278 0.000 1.251 88 W CB -0.074 29.602 29.460 0.359 0.000 1.136 88 W HN 0.097 nan 8.180 nan 0.000 0.526 89 I N 0.164 120.991 120.570 0.429 0.000 2.252 89 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 89 I C 2.448 178.575 176.117 0.017 0.000 1.102 89 I CA 1.888 63.331 61.300 0.238 0.000 1.385 89 I CB -0.670 37.327 38.000 -0.006 0.000 1.064 89 I HN 0.070 nan 8.210 nan 0.000 0.414 90 E N 1.240 121.437 120.200 -0.004 0.000 2.106 90 E HA -0.270 4.080 4.350 -0.001 0.000 0.192 90 E C 2.358 178.909 176.600 -0.082 0.000 0.984 90 E CA 1.072 57.446 56.400 -0.043 0.000 0.806 90 E CB 0.060 29.739 29.700 -0.035 0.000 0.750 90 E HN 0.306 nan 8.360 nan 0.000 0.458 91 R N -1.214 119.226 120.500 -0.100 0.000 2.127 91 R HA -0.064 4.275 4.340 -0.001 0.000 0.217 91 R C 1.417 177.457 176.300 -0.434 0.000 1.074 91 R CA 1.333 57.301 56.100 -0.219 0.000 0.991 91 R CB 0.036 30.222 30.300 -0.190 0.000 0.895 91 R HN 0.247 nan 8.270 nan 0.000 0.450 92 H N -1.229 117.513 119.070 -0.546 0.000 2.639 92 H HA 0.242 4.797 4.556 -0.001 0.000 0.267 92 H C 1.195 176.300 175.328 -0.372 0.000 0.958 92 H CA 0.757 56.429 56.048 -0.627 0.000 1.221 92 H CB 0.725 29.668 29.762 -1.365 0.000 1.446 92 H HN 0.126 nan 8.280 nan 0.000 0.512 93 I N -1.410 119.066 120.570 -0.156 0.000 4.181 93 I HA 0.196 4.365 4.170 -0.001 0.000 0.331 93 I C 1.079 177.177 176.117 -0.031 0.000 1.312 93 I CA 0.546 61.827 61.300 -0.032 0.000 1.146 93 I CB 0.880 38.918 38.000 0.063 0.000 1.074 93 I HN 0.391 nan 8.210 nan 0.000 0.402 94 G N 2.425 111.186 108.800 -0.065 0.000 2.143 94 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.248 94 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.248 94 G C 0.083 174.967 174.900 -0.028 0.000 0.991 94 G CA 0.424 45.493 45.100 -0.051 0.000 0.689 94 G HN 0.327 nan 8.290 nan 0.000 0.522 95 V N -0.179 119.723 119.914 -0.020 0.000 2.588 95 V HA 0.826 4.946 4.120 -0.001 0.000 0.304 95 V C 0.227 176.297 176.094 -0.040 0.000 1.042 95 V CA -0.729 61.564 62.300 -0.013 0.000 0.877 95 V CB 1.578 33.411 31.823 0.018 0.000 0.996 95 V HN 0.619 nan 8.190 nan 0.000 0.425 96 R N 5.262 125.728 120.500 -0.056 0.000 2.357 96 R HA 0.534 4.873 4.340 -0.001 0.000 0.296 96 R C -0.988 175.215 176.300 -0.162 0.000 1.052 96 R CA -0.671 55.371 56.100 -0.097 0.000 0.988 96 R CB 1.146 31.397 30.300 -0.083 0.000 1.025 96 R HN 0.694 nan 8.270 nan 0.000 0.469 97 I N 7.920 128.340 120.570 -0.250 0.000 2.322 97 I HA 0.172 4.342 4.170 -0.001 0.000 0.292 97 I C -1.309 174.483 176.117 -0.541 0.000 1.060 97 I CA -2.727 58.287 61.300 -0.475 0.000 1.309 97 I CB 1.485 39.157 38.000 -0.546 0.000 1.415 97 I HN 0.666 nan 8.210 nan 0.000 0.492 98 P HA -0.010 nan 4.420 nan 0.000 0.235 98 P C 0.072 177.181 177.300 -0.319 0.000 1.177 98 P CA 0.534 63.361 63.100 -0.456 0.000 0.785 98 P CB 0.061 31.391 31.700 -0.618 0.000 0.885 99 F N 0.517 120.335 119.950 -0.220 0.000 2.403 99 F HA 0.775 5.302 4.527 -0.001 0.000 0.326 99 F C -2.537 173.085 175.800 -0.296 0.000 1.081 99 F CA -3.692 54.224 58.000 -0.141 0.000 1.041 99 F CB -0.582 38.346 39.000 -0.120 0.000 1.234 99 F HN -0.310 nan 8.300 nan 0.000 0.503 100 P HA 0.348 nan 4.420 nan 0.000 0.274 100 P C -0.854 176.300 177.300 -0.242 0.000 1.246 100 P CA -0.085 62.604 63.100 -0.685 0.000 0.795 100 P CB 1.717 33.032 31.700 -0.642 0.000 1.006 101 I N 1.112 121.532 120.570 -0.252 0.000 2.499 101 I HA 0.339 4.509 4.170 -0.001 0.000 0.288 101 I C 0.432 176.485 176.117 -0.106 0.000 1.048 101 I CA -1.066 60.115 61.300 -0.199 0.000 1.062 101 I CB 1.877 39.655 38.000 -0.370 0.000 1.238 101 I HN 0.156 nan 8.210 nan 0.000 0.426 102 I N 5.051 125.579 120.570 -0.070 0.000 2.556 102 I HA 0.229 4.399 4.170 -0.001 0.000 0.284 102 I C 0.680 176.923 176.117 0.210 0.000 1.114 102 I CA 0.203 61.518 61.300 0.025 0.000 1.418 102 I CB 0.925 38.926 38.000 0.002 0.000 1.394 102 I HN 0.644 nan 8.210 nan 0.000 0.552 103 A N 4.904 127.835 122.820 0.185 0.000 2.249 103 A HA 0.351 4.671 4.320 -0.001 0.000 0.314 103 A C -0.335 177.281 177.584 0.052 0.000 1.290 103 A CA -0.371 51.754 52.037 0.146 0.000 0.893 103 A CB 0.357 19.272 19.000 -0.142 0.000 1.165 103 A HN 0.689 nan 8.150 nan 0.000 0.530 104 D N 3.619 124.063 120.400 0.073 0.000 2.863 104 D HA 0.349 4.989 4.640 -0.001 0.000 0.323 104 D C -1.803 174.512 176.300 0.024 0.000 1.286 104 D CA -1.835 52.192 54.000 0.046 0.000 0.921 104 D CB 0.682 41.524 40.800 0.070 0.000 1.024 104 D HN 0.182 nan 8.370 nan 0.000 0.505 105 P HA -0.182 nan 4.420 nan 0.000 0.218 105 P C -0.060 177.238 177.300 -0.002 0.000 1.154 105 P CA 1.257 64.353 63.100 -0.006 0.000 0.872 105 P CB 0.210 31.905 31.700 -0.007 0.000 0.790 106 Q N -1.318 118.483 119.800 0.002 0.000 2.322 106 Q HA 0.348 4.688 4.340 -0.001 0.000 0.265 106 Q C 0.975 176.981 176.000 0.009 0.000 0.985 106 Q CA -0.273 55.530 55.803 0.001 0.000 0.849 106 Q CB 1.258 29.997 28.738 0.001 0.000 1.274 106 Q HN 0.055 nan 8.270 nan 0.000 0.449 107 G N 2.448 111.255 108.800 0.010 0.000 3.254 107 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.203 107 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.203 107 G C 0.963 175.879 174.900 0.026 0.000 1.228 107 G CA 0.588 45.704 45.100 0.027 0.000 1.202 107 G HN 0.578 nan 8.290 nan 0.000 0.504 108 T N 0.425 114.990 114.554 0.018 0.000 2.607 108 T HA -0.216 4.134 4.350 -0.001 0.000 0.267 108 T C 2.591 177.300 174.700 0.016 0.000 1.049 108 T CA 1.608 63.715 62.100 0.013 0.000 1.162 108 T CB -0.222 68.651 68.868 0.008 0.000 0.863 108 T HN 0.173 nan 8.240 nan 0.000 0.424 109 V N 1.820 121.747 119.914 0.023 0.000 2.295 109 V HA -0.148 3.971 4.120 -0.001 0.000 0.246 109 V C 2.937 179.053 176.094 0.037 0.000 1.049 109 V CA 1.651 63.967 62.300 0.025 0.000 1.024 109 V CB -1.395 30.452 31.823 0.040 0.000 0.648 109 V HN 0.559 nan 8.190 nan 0.000 0.447 110 A N 0.039 122.895 122.820 0.060 0.000 1.908 110 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 110 A C 2.406 180.043 177.584 0.088 0.000 1.181 110 A CA 2.085 54.177 52.037 0.091 0.000 0.627 110 A CB -0.514 18.544 19.000 0.098 0.000 0.818 110 A HN 0.524 nan 8.150 nan 0.000 0.445 111 R N -1.467 119.067 120.500 0.058 0.000 2.075 111 R HA -0.096 4.244 4.340 -0.001 0.000 0.232 111 R C 2.404 178.724 176.300 0.034 0.000 1.126 111 R CA 1.361 57.491 56.100 0.049 0.000 0.963 111 R CB -0.289 30.029 30.300 0.030 0.000 0.858 111 R HN 0.404 nan 8.270 nan 0.000 0.435 112 R N 1.325 121.829 120.500 0.008 0.000 2.159 112 R HA -0.072 4.267 4.340 -0.001 0.000 0.237 112 R C 1.423 177.693 176.300 -0.050 0.000 1.131 112 R CA 1.409 57.492 56.100 -0.029 0.000 0.982 112 R CB -0.359 29.911 30.300 -0.050 0.000 0.868 112 R HN 0.236 nan 8.270 nan 0.000 0.453 113 L N -0.947 120.268 121.223 -0.012 0.000 2.667 113 L HA 0.310 4.650 4.340 -0.001 0.000 0.232 113 L C 0.809 177.809 176.870 0.216 0.000 1.138 113 L CA 0.246 55.095 54.840 0.016 0.000 0.921 113 L CB 0.224 42.250 42.059 -0.055 0.000 1.180 113 L HN 0.472 nan 8.230 nan 0.000 0.487 114 G N 0.855 109.751 108.800 0.159 0.000 2.249 114 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.273 114 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.273 114 G C 0.577 175.667 174.900 0.317 0.000 1.036 114 G CA 0.258 45.471 45.100 0.188 0.000 0.824 114 G HN 0.383 nan 8.290 nan 0.000 0.504 115 L N -1.191 120.212 121.223 0.300 0.000 2.611 115 L HA 0.329 4.668 4.340 -0.001 0.000 0.229 115 L C 0.829 177.861 176.870 0.270 0.000 1.137 115 L CA -0.276 54.761 54.840 0.328 0.000 0.901 115 L CB 0.261 42.493 42.059 0.289 0.000 1.098 115 L HN 0.193 nan 8.230 nan 0.000 0.456 116 L N 0.377 121.755 121.223 0.258 0.000 2.314 116 L HA 0.280 4.620 4.340 -0.001 0.000 0.275 116 L C 0.454 177.480 176.870 0.260 0.000 1.068 116 L CA 0.040 55.001 54.840 0.202 0.000 0.894 116 L CB -0.243 41.886 42.059 0.116 0.000 1.275 116 L HN 0.100 nan 8.230 nan 0.000 0.432 117 H N 1.441 120.541 119.070 0.049 0.000 2.423 117 H HA 0.437 4.993 4.556 -0.001 0.000 0.309 117 H C 0.292 175.632 175.328 0.021 0.000 1.584 117 H CA -0.334 55.723 56.048 0.016 0.000 1.504 117 H CB 1.023 30.786 29.762 0.002 0.000 1.740 117 H HN 0.499 nan 8.280 nan 0.000 0.744 118 A N 0.101 123.008 122.820 0.145 0.000 2.460 118 A HA 0.038 4.358 4.320 -0.001 0.000 0.258 118 A C 1.475 179.107 177.584 0.081 0.000 1.300 118 A CA -0.069 52.014 52.037 0.078 0.000 0.913 118 A CB -0.149 18.869 19.000 0.029 0.000 1.031 118 A HN 0.725 nan 8.150 nan 0.000 0.512 119 E N -0.001 120.264 120.200 0.109 0.000 2.427 119 E HA 0.062 4.412 4.350 -0.001 0.000 0.196 119 E C -0.760 175.889 176.600 0.082 0.000 1.028 119 E CA 0.500 56.951 56.400 0.086 0.000 0.864 119 E CB 0.126 29.879 29.700 0.089 0.000 0.813 119 E HN 0.383 nan 8.360 nan 0.000 0.514 120 S N -0.877 114.880 115.700 0.095 0.000 2.551 120 S HA 0.279 4.748 4.470 -0.001 0.000 0.325 120 S C -0.911 173.748 174.600 0.099 0.000 0.963 120 S CA -0.497 57.763 58.200 0.101 0.000 0.876 120 S CB 1.211 64.489 63.200 0.130 0.000 1.132 120 S HN 0.324 nan 8.310 nan 0.000 0.458 121 A N 2.883 125.745 122.820 0.070 0.000 2.507 121 A HA 0.645 4.965 4.320 -0.001 0.000 0.235 121 A C 0.975 178.576 177.584 0.028 0.000 1.070 121 A CA 1.106 53.169 52.037 0.043 0.000 0.768 121 A CB -0.599 18.417 19.000 0.026 0.000 1.011 121 A HN 2.351 nan 8.150 nan 0.000 0.502 122 T N -0.271 114.270 114.554 -0.021 0.000 0.541 122 T HA -0.126 4.223 4.350 -0.001 0.000 0.774 122 T C -0.233 174.403 174.700 -0.107 0.000 0.992 122 T CA 0.889 62.900 62.100 -0.148 0.000 4.077 122 T CB -1.595 67.110 68.868 -0.271 0.000 2.303 122 T HN 2.659 nan 8.240 nan 0.000 0.398 123 H N -0.363 118.737 119.070 0.051 0.000 3.665 123 H HA -0.106 4.450 4.556 -0.001 0.000 0.316 123 H C 0.773 176.144 175.328 0.073 0.000 0.870 123 H CA 0.736 56.819 56.048 0.058 0.000 0.947 123 H CB -1.840 27.949 29.762 0.046 0.000 1.453 123 H HN 1.127 nan 8.280 nan 0.000 0.339 124 T N 2.575 117.231 114.554 0.170 0.000 2.908 124 T HA 0.220 4.569 4.350 -0.001 0.000 0.325 124 T C 1.524 176.302 174.700 0.129 0.000 1.092 124 T CA -0.138 62.051 62.100 0.148 0.000 1.125 124 T CB 0.903 69.865 68.868 0.156 0.000 1.016 124 T HN 0.298 nan 8.240 nan 0.000 0.550 125 V N 2.648 122.609 119.914 0.077 0.000 3.441 125 V HA 0.168 4.287 4.120 -0.001 0.000 0.300 125 V C 1.344 177.472 176.094 0.056 0.000 1.091 125 V CA -0.413 61.893 62.300 0.009 0.000 1.099 125 V CB 0.322 32.001 31.823 -0.241 0.000 1.138 125 V HN 0.695 nan 8.190 nan 0.000 0.471 126 R N 1.295 121.827 120.500 0.053 0.000 4.556 126 R HA 0.234 4.573 4.340 -0.001 0.000 0.197 126 R C 0.403 176.715 176.300 0.021 0.000 1.791 126 R CA -0.045 56.077 56.100 0.037 0.000 1.526 126 R CB -0.279 30.064 30.300 0.072 0.000 1.410 126 R HN 0.878 nan 8.270 nan 0.000 0.826 127 G N 0.288 109.096 108.800 0.012 0.000 2.395 127 G HA2 0.379 4.339 3.960 -0.001 0.000 0.283 127 G HA3 0.379 4.339 3.960 -0.001 0.000 0.283 127 G C -0.557 174.256 174.900 -0.144 0.000 1.178 127 G CA -0.288 44.700 45.100 -0.188 0.000 0.837 127 G HN 0.134 nan 8.290 nan 0.000 0.518 128 V N 1.936 121.634 119.914 -0.361 0.000 2.487 128 V HA 0.486 4.606 4.120 -0.001 0.000 0.298 128 V C -1.078 174.830 176.094 -0.310 0.000 1.028 128 V CA -0.621 61.589 62.300 -0.149 0.000 0.860 128 V CB 1.396 33.168 31.823 -0.085 0.000 0.991 128 V HN 0.584 nan 8.190 nan 0.000 0.427 129 F N 4.776 124.694 119.950 -0.054 0.000 2.449 129 F HA 0.616 5.143 4.527 -0.001 0.000 0.342 129 F C 0.170 175.895 175.800 -0.124 0.000 1.127 129 F CA -0.602 57.365 58.000 -0.054 0.000 0.975 129 F CB 1.529 40.560 39.000 0.052 0.000 1.146 129 F HN 0.230 nan 8.300 nan 0.000 0.444 130 I N 4.485 125.073 120.570 0.030 0.000 2.336 130 I HA 0.465 4.635 4.170 -0.001 0.000 0.292 130 I C -0.881 175.139 176.117 -0.160 0.000 0.991 130 I CA -0.850 60.435 61.300 -0.025 0.000 1.227 130 I CB 1.393 39.442 38.000 0.081 0.000 1.366 130 I HN 0.188 nan 8.210 nan 0.000 0.466 131 V N 5.071 124.724 119.914 -0.436 0.000 2.531 131 V HA 0.215 4.334 4.120 -0.001 0.000 0.301 131 V C -0.355 175.294 176.094 -0.743 0.000 1.034 131 V CA -0.849 61.065 62.300 -0.644 0.000 0.865 131 V CB 1.847 32.928 31.823 -1.236 0.000 0.995 131 V HN 0.808 nan 8.190 nan 0.000 0.424 132 D N 4.188 123.982 120.400 -1.010 0.000 2.414 132 D HA 0.309 4.948 4.640 -0.001 0.000 0.251 132 D C 1.157 176.907 176.300 -0.916 0.000 1.252 132 D CA 0.011 52.924 54.000 -1.811 0.000 0.999 132 D CB 1.109 40.863 40.800 -1.744 0.000 1.093 132 D HN 0.553 nan 8.370 nan 0.000 0.515 133 A N -0.303 122.044 122.820 -0.787 0.000 2.248 133 A HA -0.078 4.241 4.320 -0.001 0.000 0.210 133 A C 1.435 178.963 177.584 -0.094 0.000 1.174 133 A CA 0.451 52.389 52.037 -0.164 0.000 0.750 133 A CB -0.552 18.500 19.000 0.087 0.000 0.780 133 A HN 0.489 nan 8.150 nan 0.000 0.478 134 R N -1.403 118.998 120.500 -0.166 0.000 2.432 134 R HA 0.265 4.604 4.340 -0.001 0.000 0.260 134 R C 1.046 177.319 176.300 -0.045 0.000 0.935 134 R CA 0.507 56.565 56.100 -0.071 0.000 1.080 134 R CB 0.133 30.392 30.300 -0.069 0.000 1.155 134 R HN 0.633 nan 8.270 nan 0.000 0.531 135 G N 1.295 110.058 108.800 -0.062 0.000 2.143 135 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.249 135 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.249 135 G C 0.127 175.023 174.900 -0.006 0.000 0.981 135 G CA 0.087 45.202 45.100 0.024 0.000 0.665 135 G HN 0.140 nan 8.290 nan 0.000 0.528 136 V N 1.667 121.510 119.914 -0.117 0.000 2.439 136 V HA 0.468 4.587 4.120 -0.001 0.000 0.282 136 V C 1.173 177.189 176.094 -0.131 0.000 1.039 136 V CA -0.758 61.486 62.300 -0.093 0.000 0.913 136 V CB 1.681 33.442 31.823 -0.103 0.000 0.983 136 V HN 0.300 nan 8.190 nan 0.000 0.460 137 I N 6.223 126.784 120.570 -0.015 0.000 2.505 137 I HA 0.173 4.342 4.170 -0.001 0.000 0.287 137 I C 1.249 177.357 176.117 -0.015 0.000 1.104 137 I CA 0.009 61.329 61.300 0.033 0.000 1.387 137 I CB 0.453 38.554 38.000 0.169 0.000 1.404 137 I HN 0.639 nan 8.210 nan 0.000 0.528 138 R N 3.541 124.011 120.500 -0.050 0.000 2.254 138 R HA 0.309 4.648 4.340 -0.001 0.000 0.193 138 R C 0.185 176.496 176.300 0.018 0.000 0.929 138 R CA 0.359 56.444 56.100 -0.024 0.000 1.038 138 R CB 0.525 30.803 30.300 -0.037 0.000 1.009 138 R HN 0.552 nan 8.270 nan 0.000 0.512 142 Y N 1.509 121.856 120.300 0.079 0.000 2.488 142 Y HA 0.498 5.048 4.550 -0.001 0.000 0.330 142 Y C -0.625 175.324 175.900 0.081 0.000 1.013 142 Y CA -0.468 57.665 58.100 0.055 0.000 1.304 142 Y CB 1.208 39.665 38.460 -0.005 0.000 1.098 142 Y HN 0.300 nan 8.280 nan 0.000 0.498 143 Y N 4.524 124.857 120.300 0.056 0.000 2.335 143 Y HA 0.396 4.946 4.550 -0.001 0.000 0.323 143 Y C -1.662 174.263 175.900 0.041 0.000 1.224 143 Y CA -2.152 55.971 58.100 0.038 0.000 1.241 143 Y CB 1.027 39.492 38.460 0.008 0.000 1.235 143 Y HN 0.357 nan 8.280 nan 0.000 0.492 147 L N 2.333 123.624 121.223 0.112 0.000 2.342 147 L HA 0.696 5.035 4.340 -0.001 0.000 0.276 147 L C 0.206 177.173 176.870 0.163 0.000 0.997 147 L CA 0.135 55.060 54.840 0.142 0.000 0.838 147 L CB 1.191 43.348 42.059 0.163 0.000 1.224 147 L HN 0.210 nan 8.230 nan 0.000 0.416 148 G N 4.884 113.746 108.800 0.104 0.000 2.491 148 G HA2 0.193 4.153 3.960 -0.001 0.000 0.238 148 G HA3 0.193 4.153 3.960 -0.001 0.000 0.238 148 G C 0.179 175.044 174.900 -0.057 0.000 1.277 148 G CA -0.373 44.751 45.100 0.040 0.000 0.851 148 G HN 0.733 nan 8.290 nan 0.000 0.573 149 R N -0.149 120.197 120.500 -0.257 0.000 2.649 149 R HA 0.303 4.643 4.340 -0.001 0.000 0.270 149 R C 0.095 176.196 176.300 -0.332 0.000 1.105 149 R CA -0.667 55.084 56.100 -0.582 0.000 1.193 149 R CB 0.743 30.629 30.300 -0.690 0.000 1.120 149 R HN 0.342 nan 8.270 nan 0.000 0.561 150 L N 2.967 124.011 121.223 -0.299 0.000 2.417 150 L HA 0.134 4.473 4.340 -0.001 0.000 0.258 150 L C 0.709 177.421 176.870 -0.264 0.000 1.088 150 L CA -0.235 54.498 54.840 -0.177 0.000 0.975 150 L CB 1.129 43.157 42.059 -0.051 0.000 1.341 150 L HN 0.591 nan 8.230 nan 0.000 0.431 151 V N 2.057 121.737 119.914 -0.390 0.000 2.660 151 V HA -0.261 3.859 4.120 -0.001 0.000 0.257 151 V C 1.789 177.692 176.094 -0.318 0.000 1.088 151 V CA 1.637 63.638 62.300 -0.497 0.000 1.106 151 V CB -0.481 30.868 31.823 -0.789 0.000 0.686 151 V HN 0.701 nan 8.190 nan 0.000 0.481 152 D N -0.124 120.132 120.400 -0.240 0.000 2.224 152 D HA -0.140 4.500 4.640 -0.001 0.000 0.205 152 D C 2.190 178.379 176.300 -0.185 0.000 0.965 152 D CA 1.225 55.092 54.000 -0.222 0.000 0.852 152 D CB 0.049 40.788 40.800 -0.102 0.000 0.947 152 D HN 0.580 nan 8.370 nan 0.000 0.494 153 E N 0.979 121.108 120.200 -0.118 0.000 2.274 153 E HA -0.071 4.278 4.350 -0.001 0.000 0.194 153 E C 2.005 178.563 176.600 -0.070 0.000 0.996 153 E CA 0.528 56.894 56.400 -0.056 0.000 0.840 153 E CB -0.271 29.426 29.700 -0.005 0.000 0.772 153 E HN 0.282 nan 8.360 nan 0.000 0.491 154 I N 0.021 120.528 120.570 -0.104 0.000 2.353 154 I HA -0.192 3.977 4.170 -0.001 0.000 0.248 154 I C 2.143 178.212 176.117 -0.080 0.000 1.119 154 I CA 0.633 61.914 61.300 -0.031 0.000 1.417 154 I CB -0.200 37.828 38.000 0.047 0.000 1.078 154 I HN 0.163 nan 8.210 nan 0.000 0.421 155 L N 0.326 121.348 121.223 -0.336 0.000 2.056 155 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 155 L C 2.814 179.380 176.870 -0.507 0.000 1.078 155 L CA 1.213 55.606 54.840 -0.745 0.000 0.749 155 L CB -0.457 40.702 42.059 -1.499 0.000 0.901 155 L HN 0.169 nan 8.230 nan 0.000 0.433 156 R N 0.336 120.684 120.500 -0.253 0.000 2.081 156 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 156 R C 2.294 178.634 176.300 0.068 0.000 1.131 156 R CA 1.523 57.669 56.100 0.076 0.000 0.960 156 R CB -0.248 30.134 30.300 0.136 0.000 0.856 156 R HN 0.296 nan 8.270 nan 0.000 0.436 157 I N -0.005 120.575 120.570 0.016 0.000 2.142 157 I HA -0.283 3.886 4.170 -0.001 0.000 0.240 157 I C 2.284 178.409 176.117 0.014 0.000 1.078 157 I CA 1.123 62.444 61.300 0.035 0.000 1.343 157 I CB -0.193 37.835 38.000 0.046 0.000 1.046 157 I HN 0.004 nan 8.210 nan 0.000 0.405 158 V N 0.939 120.839 119.914 -0.023 0.000 2.287 158 V HA -0.326 3.793 4.120 -0.001 0.000 0.248 158 V C 2.505 178.465 176.094 -0.222 0.000 1.053 158 V CA 2.185 64.415 62.300 -0.117 0.000 1.027 158 V CB -0.744 31.012 31.823 -0.111 0.000 0.646 158 V HN 0.386 nan 8.190 nan 0.000 0.447 159 K N 1.243 121.576 120.400 -0.113 0.000 2.020 159 K HA -0.192 4.128 4.320 -0.001 0.000 0.212 159 K C 2.084 178.649 176.600 -0.059 0.000 1.050 159 K CA 2.120 58.388 56.287 -0.032 0.000 0.929 159 K CB -0.855 31.780 32.500 0.226 0.000 0.714 159 K HN 0.367 nan 8.250 nan 0.000 0.443 160 A N 0.250 123.058 122.820 -0.019 0.000 1.933 160 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 160 A C 2.096 179.577 177.584 -0.171 0.000 1.175 160 A CA 1.553 53.487 52.037 -0.173 0.000 0.628 160 A CB -0.664 18.268 19.000 -0.113 0.000 0.814 160 A HN 0.322 nan 8.150 nan 0.000 0.444 161 L N -0.116 121.059 121.223 -0.080 0.000 2.046 161 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 161 L C 2.383 179.253 176.870 0.000 0.000 1.077 161 L CA 2.023 56.872 54.840 0.015 0.000 0.747 161 L CB -0.592 41.579 42.059 0.187 0.000 0.896 161 L HN 0.363 nan 8.230 nan 0.000 0.432 162 K N -1.069 119.224 120.400 -0.178 0.000 2.097 162 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 162 K C 2.133 178.679 176.600 -0.089 0.000 1.050 162 K CA 0.867 57.051 56.287 -0.171 0.000 0.938 162 K CB -0.201 32.061 32.500 -0.397 0.000 0.718 162 K HN 0.250 nan 8.250 nan 0.000 0.442 163 L N 0.373 121.519 121.223 -0.127 0.000 1.994 163 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 163 L C 2.531 179.327 176.870 -0.123 0.000 1.071 163 L CA 1.583 56.346 54.840 -0.129 0.000 0.745 163 L CB -0.901 41.027 42.059 -0.218 0.000 0.892 163 L HN 0.360 nan 8.230 nan 0.000 0.431 164 G N -0.584 108.124 108.800 -0.153 0.000 2.469 164 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.219 164 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.219 164 G C 1.074 175.952 174.900 -0.036 0.000 1.150 164 G CA 1.138 46.169 45.100 -0.116 0.000 0.763 164 G HN 0.331 nan 8.290 nan 0.000 0.561 165 D N 0.626 121.032 120.400 0.010 0.000 2.097 165 D HA -0.101 4.538 4.640 -0.001 0.000 0.195 165 D C 3.056 179.379 176.300 0.039 0.000 0.989 165 D CA 1.685 55.717 54.000 0.054 0.000 0.827 165 D CB -0.373 40.506 40.800 0.132 0.000 0.966 165 D HN 0.441 nan 8.370 nan 0.000 0.456 166 S N -0.010 115.704 115.700 0.023 0.000 2.387 166 S HA -0.042 4.427 4.470 -0.001 0.000 0.226 166 S C 2.019 176.627 174.600 0.014 0.000 1.026 166 S CA 0.527 58.740 58.200 0.022 0.000 0.972 166 S CB -0.462 62.746 63.200 0.013 0.000 0.814 166 S HN 0.223 nan 8.310 nan 0.000 0.477 167 L N 0.740 121.961 121.223 -0.003 0.000 2.591 167 L HA 0.325 4.665 4.340 -0.001 0.000 0.228 167 L C 0.864 177.737 176.870 0.005 0.000 1.133 167 L CA -0.038 54.801 54.840 -0.001 0.000 0.880 167 L CB -0.528 41.518 42.059 -0.021 0.000 1.033 167 L HN 0.299 nan 8.230 nan 0.000 0.450 168 K N 1.735 122.139 120.400 0.007 0.000 3.393 168 K HA -0.168 4.151 4.320 -0.001 0.000 0.272 168 K C -0.741 175.861 176.600 0.004 0.000 1.004 168 K CA 0.341 56.637 56.287 0.015 0.000 0.764 168 K CB -0.372 32.148 32.500 0.034 0.000 1.373 168 K HN 0.213 nan 8.250 nan 0.000 0.458 169 R N -0.310 120.174 120.500 -0.026 0.000 2.808 169 R HA 0.657 4.996 4.340 -0.001 0.000 0.272 169 R C -0.806 175.452 176.300 -0.071 0.000 0.995 169 R CA -0.212 55.861 56.100 -0.045 0.000 0.917 169 R CB 1.900 32.155 30.300 -0.075 0.000 1.217 169 R HN 0.274 nan 8.270 nan 0.000 0.471 170 A N 1.032 123.810 122.820 -0.070 0.000 2.306 170 A HA 0.644 4.964 4.320 -0.001 0.000 0.330 170 A C -0.514 176.982 177.584 -0.148 0.000 1.146 170 A CA -0.580 51.404 52.037 -0.088 0.000 0.827 170 A CB 1.147 20.111 19.000 -0.061 0.000 1.178 170 A HN 0.300 nan 8.150 nan 0.000 0.490 171 V N 3.905 123.715 119.914 -0.172 0.000 2.370 171 V HA 0.393 4.512 4.120 -0.001 0.000 0.283 171 V C -1.829 174.204 176.094 -0.102 0.000 1.023 171 V CA -1.213 60.938 62.300 -0.248 0.000 0.857 171 V CB 1.116 32.739 31.823 -0.332 0.000 0.985 171 V HN 0.935 nan 8.190 nan 0.000 0.443 172 P HA 0.240 nan 4.420 nan 0.000 0.272 172 P C -0.206 177.146 177.300 0.085 0.000 1.230 172 P CA -0.186 62.929 63.100 0.026 0.000 0.788 172 P CB 0.903 32.635 31.700 0.053 0.000 0.949 173 A N 1.955 124.807 122.820 0.052 0.000 2.565 173 A HA 0.035 4.355 4.320 -0.001 0.000 0.237 173 A C 0.832 178.467 177.584 0.084 0.000 1.053 173 A CA 0.597 52.669 52.037 0.058 0.000 0.755 173 A CB -0.828 18.193 19.000 0.035 0.000 0.980 173 A HN 0.738 nan 8.150 nan 0.000 0.506 174 D N -0.840 119.614 120.400 0.090 0.000 3.079 174 D HA -0.187 4.453 4.640 -0.001 0.000 0.214 174 D C -0.155 176.206 176.300 0.102 0.000 1.145 174 D CA 1.579 55.624 54.000 0.074 0.000 0.958 174 D CB -1.922 38.893 40.800 0.025 0.000 1.117 174 D HN 0.809 nan 8.370 nan 0.000 0.416 175 W N 2.953 124.237 121.300 -0.026 0.000 2.209 175 W HA 0.160 4.820 4.660 -0.001 0.000 0.344 175 W C -1.457 175.049 176.519 -0.022 0.000 1.285 175 W CA -0.588 56.739 57.345 -0.030 0.000 1.267 175 W CB 0.520 29.964 29.460 -0.026 0.000 1.167 175 W HN -0.118 nan 8.180 nan 0.000 0.574 176 P HA 0.057 nan 4.420 nan 0.000 0.254 176 P C -0.562 176.357 177.300 -0.635 0.000 1.494 176 P CA 0.398 62.586 63.100 -1.519 0.000 0.961 176 P CB 0.217 30.734 31.700 -1.972 0.000 1.493 177 N N 0.891 119.395 118.700 -0.327 0.000 2.538 177 N HA 0.065 4.804 4.740 -0.001 0.000 0.291 177 N C 0.002 175.446 175.510 -0.110 0.000 1.323 177 N CA -0.260 52.674 53.050 -0.194 0.000 0.934 177 N CB -0.357 38.041 38.487 -0.149 0.000 1.255 177 N HN 0.182 nan 8.380 nan 0.000 0.509 178 N N 1.343 119.991 118.700 -0.087 0.000 2.483 178 N HA -0.070 4.669 4.740 -0.001 0.000 0.264 178 N C 1.344 176.811 175.510 -0.072 0.000 1.197 178 N CA 0.016 53.041 53.050 -0.043 0.000 0.927 178 N CB 0.898 39.380 38.487 -0.008 0.000 1.065 178 N HN 0.306 nan 8.380 nan 0.000 0.461 179 E N 3.512 123.680 120.200 -0.054 0.000 2.347 179 E HA -0.126 4.223 4.350 -0.001 0.000 0.196 179 E C 0.830 177.380 176.600 -0.084 0.000 1.008 179 E CA 1.020 57.383 56.400 -0.062 0.000 0.852 179 E CB -0.088 29.587 29.700 -0.042 0.000 0.783 179 E HN 0.712 nan 8.360 nan 0.000 0.505 180 I N 1.047 121.555 120.570 -0.103 0.000 2.364 180 I HA -0.026 4.144 4.170 -0.001 0.000 0.241 180 I C 2.377 178.317 176.117 -0.294 0.000 1.082 180 I CA 0.845 62.048 61.300 -0.162 0.000 1.401 180 I CB -0.011 37.908 38.000 -0.135 0.000 1.126 180 I HN 0.239 nan 8.210 nan 0.000 0.429 181 I N -2.015 118.318 120.570 -0.396 0.000 4.081 181 I HA 0.522 4.691 4.170 -0.001 0.000 0.333 181 I C 1.249 177.145 176.117 -0.369 0.000 1.413 181 I CA 0.085 60.953 61.300 -0.719 0.000 1.110 181 I CB 0.065 37.230 38.000 -1.392 0.000 1.082 181 I HN 0.283 nan 8.210 nan 0.000 0.402 182 G N 3.859 112.543 108.800 -0.192 0.000 2.646 182 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.324 182 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.324 182 G C 0.724 175.562 174.900 -0.104 0.000 1.195 182 G CA 1.008 46.031 45.100 -0.127 0.000 0.976 182 G HN 0.748 nan 8.290 nan 0.000 0.546 183 E N 1.719 121.878 120.200 -0.070 0.000 2.479 183 E HA 0.395 4.745 4.350 -0.001 0.000 0.193 183 E C 1.414 178.263 176.600 0.415 0.000 1.049 183 E CA 0.208 56.599 56.400 -0.016 0.000 0.870 183 E CB -0.088 29.561 29.700 -0.084 0.000 0.944 183 E HN 0.867 nan 8.360 nan 0.000 0.492 184 G N 1.597 110.556 108.800 0.265 0.000 2.562 184 G HA2 0.238 4.197 3.960 -0.001 0.000 0.233 184 G HA3 0.238 4.197 3.960 -0.001 0.000 0.233 184 G C -0.451 174.633 174.900 0.307 0.000 1.266 184 G CA -0.234 45.075 45.100 0.350 0.000 0.852 184 G HN 0.123 nan 8.290 nan 0.000 0.581 185 L N 1.022 122.385 121.223 0.234 0.000 2.365 185 L HA 0.436 4.775 4.340 -0.001 0.000 0.273 185 L C 0.054 176.985 176.870 0.101 0.000 1.000 185 L CA -0.864 54.002 54.840 0.045 0.000 0.819 185 L CB 2.104 44.126 42.059 -0.063 0.000 1.284 185 L HN 0.366 nan 8.230 nan 0.000 0.418 186 I N 2.382 122.974 120.570 0.036 0.000 2.474 186 I HA 0.134 4.304 4.170 -0.001 0.000 0.287 186 I C -0.057 176.081 176.117 0.036 0.000 1.048 186 I CA -0.488 60.853 61.300 0.068 0.000 1.383 186 I CB 1.545 39.523 38.000 -0.037 0.000 1.412 186 I HN 0.193 nan 8.210 nan 0.000 0.531 187 V N 8.025 127.981 119.914 0.070 0.000 2.455 187 V HA 0.157 4.277 4.120 -0.001 0.000 0.273 187 V C -2.036 174.112 176.094 0.089 0.000 1.045 187 V CA -1.617 60.728 62.300 0.075 0.000 0.976 187 V CB 0.373 32.272 31.823 0.127 0.000 0.993 187 V HN 0.602 nan 8.190 nan 0.000 0.475 188 P HA 0.076 nan 4.420 nan 0.000 0.261 188 P C -2.343 175.033 177.300 0.127 0.000 1.173 188 P CA -0.511 62.636 63.100 0.079 0.000 0.760 188 P CB -0.238 31.503 31.700 0.069 0.000 0.783 189 P HA 0.188 nan 4.420 nan 0.000 0.272 189 P C -2.551 174.896 177.300 0.245 0.000 1.223 189 P CA -1.576 61.665 63.100 0.235 0.000 0.784 189 P CB -0.779 31.077 31.700 0.261 0.000 0.923 190 P HA 0.112 nan 4.420 nan 0.000 0.271 190 P C 0.702 178.138 177.300 0.228 0.000 1.216 190 P CA 0.050 63.297 63.100 0.244 0.000 0.771 190 P CB 0.010 31.861 31.700 0.251 0.000 0.864 191 T N -2.063 112.570 114.554 0.130 0.000 3.069 191 T HA 0.176 4.525 4.350 -0.001 0.000 0.252 191 T C 0.551 175.278 174.700 0.046 0.000 1.053 191 T CA 0.112 62.272 62.100 0.100 0.000 0.964 191 T CB -0.582 68.330 68.868 0.073 0.000 1.005 191 T HN 0.554 nan 8.240 nan 0.000 0.532 192 T N -2.317 112.244 114.554 0.011 0.000 2.883 192 T HA 0.501 4.850 4.350 -0.001 0.000 0.296 192 T C 0.550 175.187 174.700 -0.106 0.000 1.117 192 T CA -0.812 61.266 62.100 -0.036 0.000 1.006 192 T CB 2.361 71.215 68.868 -0.023 0.000 1.191 192 T HN -0.047 nan 8.240 nan 0.000 0.508 193 E N 0.245 120.369 120.200 -0.127 0.000 2.058 193 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 193 E C 1.228 177.733 176.600 -0.159 0.000 0.997 193 E CA 1.623 57.910 56.400 -0.188 0.000 0.801 193 E CB 0.016 29.634 29.700 -0.136 0.000 0.746 193 E HN 0.633 nan 8.360 nan 0.000 0.450 194 D N 0.294 120.637 120.400 -0.095 0.000 2.117 194 D HA -0.152 4.488 4.640 -0.001 0.000 0.198 194 D C 1.996 178.260 176.300 -0.059 0.000 0.982 194 D CA 0.967 54.925 54.000 -0.070 0.000 0.828 194 D CB -0.198 40.575 40.800 -0.044 0.000 0.967 194 D HN 0.262 nan 8.370 nan 0.000 0.464 195 Q N 0.592 120.366 119.800 -0.042 0.000 2.135 195 Q HA -0.096 4.244 4.340 -0.001 0.000 0.204 195 Q C 2.234 178.229 176.000 -0.008 0.000 0.981 195 Q CA 1.437 57.236 55.803 -0.007 0.000 0.856 195 Q CB -0.132 28.622 28.738 0.026 0.000 0.902 195 Q HN 0.211 nan 8.270 nan 0.000 0.425 196 A N 1.237 124.005 122.820 -0.085 0.000 1.902 196 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 196 A C 2.007 179.525 177.584 -0.110 0.000 1.181 196 A CA 1.237 53.190 52.037 -0.140 0.000 0.623 196 A CB -0.349 18.263 19.000 -0.647 0.000 0.818 196 A HN 0.193 nan 8.150 nan 0.000 0.443 197 R N -0.713 119.705 120.500 -0.136 0.000 2.092 197 R HA -0.055 4.285 4.340 -0.001 0.000 0.231 197 R C 2.381 178.665 176.300 -0.026 0.000 1.119 197 R CA 1.126 57.178 56.100 -0.080 0.000 0.970 197 R CB -0.392 29.860 30.300 -0.079 0.000 0.864 197 R HN 0.508 nan 8.270 nan 0.000 0.440 198 A N 1.113 123.920 122.820 -0.022 0.000 2.067 198 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 198 A C 1.419 179.007 177.584 0.005 0.000 1.158 198 A CA 0.414 52.445 52.037 -0.011 0.000 0.661 198 A CB -0.253 18.739 19.000 -0.013 0.000 0.801 198 A HN 0.156 nan 8.150 nan 0.000 0.452 202 S N 0.641 116.295 115.700 -0.077 0.000 2.593 202 S HA 0.730 5.199 4.470 -0.001 0.000 0.297 202 S C 1.333 175.897 174.600 -0.060 0.000 1.112 202 S CA 0.725 58.883 58.200 -0.071 0.000 1.043 202 S CB 1.218 64.369 63.200 -0.082 0.000 1.054 202 S HN 1.085 nan 8.310 nan 0.000 0.516 203 G N 2.913 111.693 108.800 -0.033 0.000 4.156 203 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.222 203 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.222 203 G C 0.630 175.549 174.900 0.032 0.000 1.624 203 G CA 1.513 46.608 45.100 -0.009 0.000 1.618 203 G HN 0.728 nan 8.290 nan 0.000 0.769 204 Q N -0.760 119.120 119.800 0.134 0.000 2.164 204 Q HA 0.388 4.728 4.340 -0.001 0.000 0.226 204 Q C -0.420 175.742 176.000 0.270 0.000 0.813 204 Q CA -0.153 55.775 55.803 0.209 0.000 0.978 204 Q CB 1.020 29.935 28.738 0.294 0.000 1.149 204 Q HN 0.656 nan 8.270 nan 0.000 0.489 205 Y N 0.535 120.722 120.300 -0.188 0.000 2.328 205 Y HA 0.541 5.090 4.550 -0.001 0.000 0.336 205 Y C -0.104 175.586 175.900 -0.350 0.000 0.960 205 Y CA -1.389 56.553 58.100 -0.263 0.000 1.134 205 Y CB 1.143 39.515 38.460 -0.148 0.000 1.166 205 Y HN -0.171 nan 8.280 nan 0.000 0.464 206 R N 1.895 122.061 120.500 -0.558 0.000 2.428 206 R HA 0.663 5.003 4.340 -0.001 0.000 0.294 206 R C -1.424 174.639 176.300 -0.395 0.000 1.000 206 R CA -0.271 55.492 56.100 -0.561 0.000 0.960 206 R CB 1.039 30.755 30.300 -0.973 0.000 1.076 206 R HN 0.591 nan 8.270 nan 0.000 0.475 207 c N 2.542 121.052 118.600 -0.150 0.000 2.609 207 c HA 0.355 4.924 4.570 -0.001 0.000 0.313 207 c C 1.209 175.233 174.090 -0.109 0.000 1.175 207 c CA -0.757 55.535 56.329 -0.061 0.000 1.434 207 c CB 1.261 43.759 42.510 -0.020 0.000 2.005 207 c HN 0.893 nan 8.230 nan 0.000 0.471 208 L N 1.072 122.157 121.223 -0.231 0.000 2.416 208 L HA 0.253 4.593 4.340 -0.001 0.000 0.216 208 L C 0.376 177.040 176.870 -0.344 0.000 1.098 208 L CA 1.254 55.888 54.840 -0.344 0.000 0.840 208 L CB 0.038 41.711 42.059 -0.644 0.000 0.981 208 L HN 0.689 nan 8.230 nan 0.000 0.462 209 D N -2.486 117.662 120.400 -0.421 0.000 2.710 209 D HA 0.024 4.663 4.640 -0.001 0.000 0.276 209 D C -0.025 176.037 176.300 -0.397 0.000 1.267 209 D CA -0.569 53.141 54.000 -0.483 0.000 0.772 209 D CB 0.510 40.759 40.800 -0.919 0.000 1.299 209 D HN 0.034 nan 8.370 nan 0.000 0.421 210 W N 1.185 122.443 121.300 -0.069 0.000 2.387 210 W HA -0.047 4.612 4.660 -0.002 0.000 0.272 210 W C 1.048 177.636 176.519 0.115 0.000 1.224 210 W CA 0.491 57.867 57.345 0.051 0.000 1.210 210 W CB -0.754 28.780 29.460 0.123 0.000 1.125 210 W HN 0.516 nan 8.180 nan 0.000 0.572 211 W N -1.655 119.406 121.300 -0.398 0.000 3.220 211 W HA 0.292 4.952 4.660 0.001 0.000 0.328 211 W C -0.552 175.961 176.519 -0.009 0.000 1.205 211 W CA -0.696 56.508 57.345 -0.236 0.000 1.773 211 W CB -1.276 27.760 29.460 -0.706 0.000 1.086 211 W HN -0.224 nan 8.180 nan 0.000 0.622 212 F N 2.926 122.482 119.950 -0.656 0.000 2.451 212 F HA 0.516 5.043 4.527 -0.001 0.000 0.367 212 F C -0.933 174.800 175.800 -0.112 0.000 1.100 212 F CA -1.637 56.099 58.000 -0.440 0.000 1.171 212 F CB 0.005 38.458 39.000 -0.912 0.000 1.405 212 F HN -0.262 nan 8.300 nan 0.000 0.482 213 c N 4.883 123.701 118.600 0.362 0.000 2.707 213 c HA 0.765 5.335 4.570 -0.001 0.000 0.313 213 c C -0.883 173.422 174.090 0.359 0.000 1.209 213 c CA -0.690 55.830 56.329 0.318 0.000 1.635 213 c CB 1.393 44.026 42.510 0.205 0.000 2.206 213 c HN 0.835 nan 8.230 nan 0.000 0.485 214 W N 1.619 122.920 121.300 0.001 0.000 3.042 214 W HA 0.704 5.363 4.660 -0.001 0.000 0.342 214 W C -1.455 174.910 176.519 -0.258 0.000 1.240 214 W CA -0.809 56.475 57.345 -0.102 0.000 1.166 214 W CB 0.596 30.077 29.460 0.034 0.000 1.469 214 W HN 0.728 nan 8.180 nan 0.000 0.579 215 D N -0.592 119.726 120.400 -0.136 0.000 2.867 215 D HA 0.527 5.167 4.640 -0.001 0.000 0.308 215 D C -0.734 175.614 176.300 0.079 0.000 1.202 215 D CA -0.474 53.371 54.000 -0.258 0.000 1.035 215 D CB 1.227 41.724 40.800 -0.506 0.000 1.427 215 D HN 0.282 nan 8.370 nan 0.000 0.570 216 T N -2.448 112.135 114.554 0.048 0.000 3.418 216 T HA 0.426 4.775 4.350 -0.001 0.000 0.315 216 T C -2.060 172.689 174.700 0.082 0.000 1.447 216 T CA -0.864 61.318 62.100 0.136 0.000 1.641 216 T CB 0.994 69.960 68.868 0.163 0.000 0.904 216 T HN 0.312 nan 8.240 nan 0.000 0.640 217 P HA 0.343 nan 4.420 nan 0.000 0.251 217 P C 0.556 177.892 177.300 0.061 0.000 1.223 217 P CA -0.118 63.009 63.100 0.045 0.000 0.796 217 P CB 0.115 31.826 31.700 0.018 0.000 1.068 218 A N 1.140 124.021 122.820 0.103 0.000 2.371 218 A HA 0.442 4.762 4.320 -0.001 0.000 0.257 218 A C 0.779 178.420 177.584 0.095 0.000 1.089 218 A CA -0.173 51.936 52.037 0.120 0.000 0.794 218 A CB 0.056 19.207 19.000 0.252 0.000 1.029 218 A HN 0.318 nan 8.150 nan 0.000 0.488 219 S N 1.381 117.122 115.700 0.069 0.000 2.593 219 S HA 0.176 4.646 4.470 -0.001 0.000 0.269 219 S C 1.167 175.788 174.600 0.035 0.000 1.334 219 S CA 0.235 58.459 58.200 0.041 0.000 1.015 219 S CB 0.719 63.934 63.200 0.025 0.000 0.912 219 S HN 0.873 nan 8.310 nan 0.000 0.541 220 R N 0.959 121.466 120.500 0.012 0.000 2.096 220 R HA -0.144 4.195 4.340 -0.001 0.000 0.235 220 R C 1.098 177.382 176.300 -0.027 0.000 1.127 220 R CA 2.056 58.150 56.100 -0.011 0.000 0.968 220 R CB -0.654 29.634 30.300 -0.018 0.000 0.861 220 R HN 0.804 nan 8.270 nan 0.000 0.440 221 D N 0.760 121.147 120.400 -0.021 0.000 2.149 221 D HA -0.173 4.466 4.640 -0.001 0.000 0.198 221 D C 1.190 177.466 176.300 -0.040 0.000 0.990 221 D CA 1.262 55.239 54.000 -0.037 0.000 0.839 221 D CB -0.214 40.569 40.800 -0.028 0.000 0.948 221 D HN 0.395 nan 8.370 nan 0.000 0.460 222 D N 0.538 120.941 120.400 0.005 0.000 2.117 222 D HA -0.086 4.554 4.640 -0.001 0.000 0.198 222 D C 2.407 178.736 176.300 0.048 0.000 0.982 222 D CA 0.438 54.470 54.000 0.053 0.000 0.828 222 D CB -0.125 40.753 40.800 0.130 0.000 0.967 222 D HN 0.091 nan 8.370 nan 0.000 0.464 223 V N 1.761 121.683 119.914 0.013 0.000 2.307 223 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 223 V C 2.313 178.261 176.094 -0.244 0.000 1.045 223 V CA 1.615 63.825 62.300 -0.151 0.000 1.024 223 V CB -0.458 31.288 31.823 -0.129 0.000 0.651 223 V HN 0.196 nan 8.190 nan 0.000 0.449 224 E N -0.447 119.645 120.200 -0.180 0.000 2.107 224 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 224 E C 2.271 178.705 176.600 -0.277 0.000 0.982 224 E CA 0.903 57.182 56.400 -0.202 0.000 0.809 224 E CB -0.154 29.461 29.700 -0.142 0.000 0.756 224 E HN 0.537 nan 8.360 nan 0.000 0.459 225 E N 1.040 121.066 120.200 -0.290 0.000 2.058 225 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 225 E C 2.117 178.191 176.600 -0.877 0.000 0.997 225 E CA 1.152 57.264 56.400 -0.479 0.000 0.801 225 E CB -0.355 29.135 29.700 -0.349 0.000 0.746 225 E HN 0.244 nan 8.360 nan 0.000 0.450 226 A N 1.245 123.725 122.820 -0.567 0.000 1.883 226 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 226 A C 2.245 179.600 177.584 -0.382 0.000 1.186 226 A CA 1.922 53.710 52.037 -0.415 0.000 0.624 226 A CB -0.532 18.365 19.000 -0.172 0.000 0.822 226 A HN 0.146 nan 8.150 nan 0.000 0.444 227 R N -0.772 119.505 120.500 -0.371 0.000 2.115 227 R HA -0.072 4.267 4.340 -0.001 0.000 0.230 227 R C 2.424 178.589 176.300 -0.225 0.000 1.111 227 R CA 1.255 57.191 56.100 -0.273 0.000 0.976 227 R CB -0.222 29.921 30.300 -0.261 0.000 0.870 227 R HN 0.588 nan 8.270 nan 0.000 0.445 228 R N -0.489 119.827 120.500 -0.306 0.000 2.081 228 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 228 R C 1.599 177.832 176.300 -0.112 0.000 1.131 228 R CA 1.624 57.592 56.100 -0.221 0.000 0.960 228 R CB -0.288 29.861 30.300 -0.251 0.000 0.856 228 R HN 0.234 nan 8.270 nan 0.000 0.436 229 Y N 0.484 120.725 120.300 -0.098 0.000 2.165 229 Y HA -0.213 4.336 4.550 -0.001 0.000 0.286 229 Y C 2.087 177.934 175.900 -0.088 0.000 1.155 229 Y CA 0.734 58.772 58.100 -0.104 0.000 1.164 229 Y CB -0.658 37.732 38.460 -0.117 0.000 0.978 229 Y HN 0.069 nan 8.280 nan 0.000 0.513 230 L N -0.226 121.042 121.223 0.074 0.000 2.056 230 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 230 L C 2.454 179.317 176.870 -0.012 0.000 1.078 230 L CA 1.371 56.221 54.840 0.017 0.000 0.749 230 L CB -1.002 41.046 42.059 -0.018 0.000 0.901 230 L HN 0.096 nan 8.230 nan 0.000 0.433 231 R N -0.817 119.663 120.500 -0.035 0.000 2.083 231 R HA -0.204 4.135 4.340 -0.001 0.000 0.237 231 R C 2.378 178.666 176.300 -0.020 0.000 1.137 231 R CA 1.666 57.743 56.100 -0.037 0.000 0.951 231 R CB -0.317 29.951 30.300 -0.053 0.000 0.851 231 R HN 0.268 nan 8.270 nan 0.000 0.434 232 R N 0.427 120.922 120.500 -0.009 0.000 2.091 232 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 232 R C 2.084 178.381 176.300 -0.004 0.000 1.136 232 R CA 1.671 57.770 56.100 -0.001 0.000 0.959 232 R CB -0.246 30.063 30.300 0.015 0.000 0.856 232 R HN 0.231 nan 8.270 nan 0.000 0.437 233 A N 0.480 123.297 122.820 -0.005 0.000 1.930 233 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 233 A C 2.245 179.824 177.584 -0.010 0.000 1.175 233 A CA 1.516 53.545 52.037 -0.013 0.000 0.627 233 A CB -0.585 18.407 19.000 -0.014 0.000 0.815 233 A HN 0.533 nan 8.150 nan 0.000 0.443 234 A N -0.855 121.959 122.820 -0.010 0.000 2.167 234 A HA 0.120 4.440 4.320 -0.001 0.000 0.214 234 A C 0.971 178.551 177.584 -0.008 0.000 1.151 234 A CA 0.411 52.442 52.037 -0.010 0.000 0.735 234 A CB -0.191 18.800 19.000 -0.015 0.000 0.802 234 A HN 0.581 nan 8.150 nan 0.000 0.467 235 E N 0.866 121.062 120.200 -0.007 0.000 2.259 235 E HA 0.229 4.578 4.350 -0.001 0.000 0.281 235 E C -0.240 176.361 176.600 0.002 0.000 1.027 235 E CA -0.559 55.838 56.400 -0.004 0.000 0.838 235 E CB 0.522 30.219 29.700 -0.005 0.000 1.066 235 E HN 0.300 nan 8.360 nan 0.000 0.401 236 K N 6.527 126.929 120.400 0.005 0.000 2.412 236 K HA 0.137 4.457 4.320 -0.001 0.000 0.284 236 K C -1.987 174.622 176.600 0.015 0.000 1.046 236 K CA -1.334 54.960 56.287 0.011 0.000 0.999 236 K CB 0.444 32.951 32.500 0.012 0.000 0.941 236 K HN 0.320 nan 8.250 nan 0.000 0.474 237 P HA -0.056 nan 4.420 nan 0.000 0.265 237 P C -0.715 176.602 177.300 0.029 0.000 1.187 237 P CA -0.011 63.105 63.100 0.027 0.000 0.766 237 P CB 1.082 32.804 31.700 0.037 0.000 0.820 238 A N 2.268 125.102 122.820 0.023 0.000 2.640 238 A HA 0.155 4.474 4.320 -0.001 0.000 0.282 238 A C 1.341 178.939 177.584 0.023 0.000 1.357 238 A CA 0.077 52.127 52.037 0.021 0.000 0.946 238 A CB -0.676 18.332 19.000 0.013 0.000 1.065 238 A HN 0.697 nan 8.150 nan 0.000 0.541 239 K N -1.064 119.356 120.400 0.033 0.000 3.001 239 K HA 0.414 4.733 4.320 -0.001 0.000 0.241 239 K C -1.034 175.597 176.600 0.050 0.000 2.102 239 K CA -0.040 56.264 56.287 0.029 0.000 1.314 239 K CB 0.391 32.904 32.500 0.021 0.000 2.395 239 K HN 0.310 nan 8.250 nan 0.000 0.470 240 L N 2.568 123.834 121.223 0.072 0.000 2.178 240 L HA -0.155 4.185 4.340 -0.001 0.000 0.544 240 L C -0.243 176.690 176.870 0.104 0.000 1.001 240 L CA -0.093 54.824 54.840 0.127 0.000 1.227 240 L CB -0.373 41.822 42.059 0.227 0.000 1.826 240 L HN 0.350 nan 8.230 nan 0.000 0.953 241 L N 3.985 125.277 121.223 0.115 0.000 2.713 241 L HA 0.044 4.383 4.340 -0.001 0.000 0.245 241 L C 0.560 177.504 176.870 0.123 0.000 1.169 241 L CA 0.473 55.365 54.840 0.086 0.000 0.962 241 L CB -0.661 41.448 42.059 0.084 0.000 1.161 241 L HN 0.545 nan 8.230 nan 0.000 0.427 242 Y N 0.000 120.329 120.300 0.048 0.000 2.660 242 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 242 Y CA 0.000 58.133 58.100 0.056 0.000 1.940 242 Y CB 0.000 38.499 38.460 0.065 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758