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 2dyb_1_B DATA FIRST_RESID 9 DATA SEQUENCE AESDFEQLPD DVAISANIAD IEEKRGFTSH FVFVIEVKTK GGSKYLIYRR DATA SEQUENCE YRQFHALQSK LEERFGXXXK SSALAXTLPT LPXXXXXGVK QEIAEMRIPA DATA SEQUENCE LNAYMKSLLS LPVWVLMDED VRIFFYQSPY DSEQVPQALR RXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXPRAEAL FDFTGNSKLE LNFKAGDVIF LLSRINKDWL DATA SEQUENCE EGTVRGATGI FPLSFVKILK DFPXXXDPTN WLRCYYYEDT ISTIKDIAVE DATA SEQUENCE EDLSSTPLLK DLLELTRREF QREDIALNYR DXXXDLVRLL SDEDVALMVR DATA SEQUENCE QXXXXXXXXX XFPWKLHITQ 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.465 177.584 -0.198 0.000 1.274 9 A CA 0.000 51.904 52.037 -0.222 0.000 0.836 9 A CB 0.000 18.848 19.000 -0.253 0.000 0.831 10 E N 0.712 120.850 120.200 -0.104 0.000 2.152 10 E HA -0.005 4.345 4.350 -0.001 0.000 0.192 10 E C 1.799 178.407 176.600 0.013 0.000 0.983 10 E CA 1.594 57.970 56.400 -0.040 0.000 0.818 10 E CB -0.071 29.611 29.700 -0.029 0.000 0.758 10 E HN 0.687 nan 8.360 nan 0.000 0.467 11 S N -0.000 115.703 115.700 0.006 0.000 2.503 11 S HA 0.019 4.488 4.470 -0.001 0.000 0.215 11 S C 1.632 176.265 174.600 0.055 0.000 1.003 11 S CA 0.309 58.527 58.200 0.030 0.000 0.910 11 S CB 0.168 63.378 63.200 0.016 0.000 0.790 11 S HN 0.067 nan 8.310 nan 0.000 0.514 12 D N 0.825 121.251 120.400 0.043 0.000 2.087 12 D HA 0.009 4.648 4.640 -0.001 0.000 0.201 12 D C 1.508 177.933 176.300 0.208 0.000 0.980 12 D CA 0.633 54.685 54.000 0.087 0.000 0.849 12 D CB -0.429 40.390 40.800 0.032 0.000 1.001 12 D HN 0.494 nan 8.370 nan 0.000 0.452 13 F N 0.856 120.810 119.950 0.007 0.000 2.021 13 F HA -0.334 4.192 4.527 -0.002 0.000 0.297 13 F C 2.615 178.418 175.800 0.006 0.000 1.152 13 F CA 1.371 59.373 58.000 0.003 0.000 1.201 13 F CB -0.365 38.632 39.000 -0.004 0.000 0.951 13 F HN 0.030 nan 8.300 nan 0.000 0.504 14 E N 0.728 121.068 120.200 0.233 0.000 2.245 14 E HA -0.383 3.966 4.350 -0.001 0.000 0.217 14 E C 1.832 178.479 176.600 0.079 0.000 1.069 14 E CA 2.762 59.231 56.400 0.114 0.000 0.877 14 E CB -0.552 29.202 29.700 0.089 0.000 0.757 14 E HN 0.472 nan 8.360 nan 0.000 0.464 15 Q N -0.663 119.191 119.800 0.091 0.000 2.482 15 Q HA 0.189 4.528 4.340 -0.001 0.000 0.209 15 Q C 0.464 176.502 176.000 0.063 0.000 0.961 15 Q CA 0.926 56.771 55.803 0.071 0.000 0.945 15 Q CB -0.269 28.515 28.738 0.076 0.000 1.012 15 Q HN 0.216 nan 8.270 nan 0.000 0.515 16 L N 2.091 123.346 121.223 0.055 0.000 2.282 16 L HA 0.398 4.737 4.340 -0.001 0.000 0.288 16 L C -2.104 174.757 176.870 -0.014 0.000 1.033 16 L CA -2.343 52.507 54.840 0.016 0.000 0.807 16 L CB 1.883 43.932 42.059 -0.016 0.000 1.209 16 L HN 0.097 nan 8.230 nan 0.000 0.423 17 P HA -0.057 nan 4.420 nan 0.000 0.267 17 P C -0.117 177.168 177.300 -0.026 0.000 1.201 17 P CA -0.060 63.035 63.100 -0.009 0.000 0.775 17 P CB 0.892 32.592 31.700 0.000 0.000 0.854 18 D N 1.632 122.024 120.400 -0.014 0.000 2.149 18 D HA -0.205 4.434 4.640 -0.001 0.000 0.194 18 D C 1.046 177.335 176.300 -0.018 0.000 1.001 18 D CA 1.977 55.965 54.000 -0.020 0.000 0.849 18 D CB -0.503 40.297 40.800 -0.000 0.000 0.939 18 D HN 0.604 nan 8.370 nan 0.000 0.449 19 D N 0.217 120.626 120.400 0.014 0.000 2.324 19 D HA -0.026 4.614 4.640 -0.001 0.000 0.235 19 D C 0.235 176.557 176.300 0.036 0.000 1.095 19 D CA -0.186 53.845 54.000 0.052 0.000 0.871 19 D CB -0.225 40.639 40.800 0.106 0.000 0.906 19 D HN -0.091 nan 8.370 nan 0.000 0.522 20 V N 0.957 120.852 119.914 -0.031 0.000 2.585 20 V HA 0.325 4.444 4.120 -0.001 0.000 0.296 20 V C 0.998 177.033 176.094 -0.098 0.000 1.035 20 V CA -0.605 61.659 62.300 -0.059 0.000 1.084 20 V CB 0.438 32.193 31.823 -0.114 0.000 0.953 20 V HN 0.426 nan 8.190 nan 0.000 0.483 21 A N 5.906 128.670 122.820 -0.093 0.000 2.444 21 A HA 0.411 4.730 4.320 -0.001 0.000 0.273 21 A C 0.889 178.315 177.584 -0.263 0.000 1.136 21 A CA -0.104 51.828 52.037 -0.175 0.000 0.799 21 A CB -0.230 18.647 19.000 -0.205 0.000 1.081 21 A HN 0.996 nan 8.150 nan 0.000 0.509 22 I N -0.441 119.987 120.570 -0.237 0.000 3.645 22 I HA 0.484 4.653 4.170 -0.001 0.000 0.300 22 I C 0.806 176.810 176.117 -0.189 0.000 1.260 22 I CA 0.822 61.985 61.300 -0.227 0.000 1.365 22 I CB 0.086 37.949 38.000 -0.227 0.000 1.077 22 I HN 0.491 nan 8.210 nan 0.000 0.439 23 S N 1.415 117.002 115.700 -0.188 0.000 2.572 23 S HA 0.853 5.322 4.470 -0.001 0.000 0.274 23 S C -0.589 173.948 174.600 -0.104 0.000 1.150 23 S CA -0.222 57.900 58.200 -0.130 0.000 0.944 23 S CB 1.355 64.504 63.200 -0.085 0.000 1.071 23 S HN 0.475 nan 8.310 nan 0.000 0.479 24 A N 2.789 125.591 122.820 -0.030 0.000 2.410 24 A HA 0.785 5.104 4.320 -0.001 0.000 0.289 24 A C -0.668 177.003 177.584 0.146 0.000 1.200 24 A CA -0.576 51.529 52.037 0.113 0.000 0.751 24 A CB 0.499 19.707 19.000 0.346 0.000 1.161 24 A HN 0.709 nan 8.150 nan 0.000 0.459 25 N N 2.439 121.205 118.700 0.110 0.000 2.284 25 N HA 0.465 5.204 4.740 -0.001 0.000 0.300 25 N C -0.915 174.670 175.510 0.126 0.000 1.047 25 N CA -0.528 52.587 53.050 0.108 0.000 0.821 25 N CB 1.374 39.899 38.487 0.063 0.000 1.337 25 N HN 0.603 nan 8.380 nan 0.000 0.482 26 I N 2.492 123.151 120.570 0.148 0.000 2.517 26 I HA 0.016 4.185 4.170 -0.001 0.000 0.285 26 I C 1.292 177.489 176.117 0.133 0.000 1.106 26 I CA 0.105 61.511 61.300 0.177 0.000 1.402 26 I CB 1.208 39.343 38.000 0.226 0.000 1.399 26 I HN 0.660 nan 8.210 nan 0.000 0.535 27 A N 4.565 127.455 122.820 0.117 0.000 1.993 27 A HA 0.141 4.460 4.320 -0.001 0.000 0.207 27 A C 0.388 178.029 177.584 0.094 0.000 1.224 27 A CA 0.705 52.794 52.037 0.086 0.000 0.749 27 A CB 0.178 19.212 19.000 0.057 0.000 0.884 27 A HN 0.735 nan 8.150 nan 0.000 0.467 28 D N -2.384 118.087 120.400 0.119 0.000 2.710 28 D HA 0.452 5.091 4.640 -0.001 0.000 0.276 28 D C -1.298 175.084 176.300 0.138 0.000 1.267 28 D CA -0.298 53.770 54.000 0.115 0.000 0.772 28 D CB 1.090 41.949 40.800 0.099 0.000 1.299 28 D HN 0.426 nan 8.370 nan 0.000 0.421 29 I N -1.566 119.067 120.570 0.105 0.000 2.545 29 I HA 0.713 4.882 4.170 -0.001 0.000 0.292 29 I C -1.076 175.150 176.117 0.181 0.000 1.040 29 I CA -0.579 60.773 61.300 0.087 0.000 1.068 29 I CB 2.124 40.080 38.000 -0.074 0.000 1.251 29 I HN 0.232 nan 8.210 nan 0.000 0.424 30 E N 4.030 124.348 120.200 0.197 0.000 2.312 30 E HA 0.367 4.716 4.350 -0.001 0.000 0.267 30 E C -1.460 175.069 176.600 -0.118 0.000 0.894 30 E CA -0.894 55.571 56.400 0.108 0.000 0.773 30 E CB 2.789 32.520 29.700 0.052 0.000 1.241 30 E HN 0.720 nan 8.360 nan 0.000 0.432 31 E N 1.927 121.901 120.200 -0.376 0.000 2.249 31 E HA 0.154 4.503 4.350 -0.001 0.000 0.280 31 E C -0.890 175.394 176.600 -0.527 0.000 1.016 31 E CA -0.646 55.215 56.400 -0.897 0.000 0.830 31 E CB 0.736 29.938 29.700 -0.830 0.000 1.081 31 E HN 0.107 nan 8.360 nan 0.000 0.395 32 K N 2.753 122.787 120.400 -0.610 0.000 2.292 32 K HA 0.329 4.649 4.320 -0.001 0.000 0.257 32 K C -0.390 175.901 176.600 -0.516 0.000 0.940 32 K CA -0.598 55.387 56.287 -0.503 0.000 0.811 32 K CB 1.663 33.868 32.500 -0.491 0.000 1.120 32 K HN 0.565 nan 8.250 nan 0.000 0.428 33 R N 1.913 122.202 120.500 -0.351 0.000 3.701 33 R HA 0.357 4.696 4.340 -0.001 0.000 0.210 33 R C 0.660 176.793 176.300 -0.279 0.000 1.598 33 R CA 0.187 56.117 56.100 -0.283 0.000 1.427 33 R CB -0.421 29.742 30.300 -0.229 0.000 1.339 33 R HN 0.759 nan 8.270 nan 0.000 0.720 34 G N -0.753 107.877 108.800 -0.284 0.000 2.945 34 G HA2 0.432 4.392 3.960 -0.001 0.000 0.156 34 G HA3 0.432 4.392 3.960 -0.001 0.000 0.156 34 G C 0.626 175.414 174.900 -0.186 0.000 1.375 34 G CA -0.284 44.654 45.100 -0.271 0.000 1.039 34 G HN 0.418 nan 8.290 nan 0.000 0.586 35 F N 1.213 121.202 119.950 0.065 0.000 2.333 35 F HA 0.214 4.740 4.527 -0.001 0.000 0.300 35 F C 1.886 177.709 175.800 0.038 0.000 1.083 35 F CA 1.400 59.425 58.000 0.041 0.000 1.395 35 F CB -0.112 38.919 39.000 0.051 0.000 1.056 35 F HN 0.563 nan 8.300 nan 0.000 0.529 36 T N -1.621 113.072 114.554 0.232 0.000 2.841 36 T HA 0.696 5.045 4.350 -0.001 0.000 0.296 36 T C -0.116 174.615 174.700 0.051 0.000 1.166 36 T CA -0.328 61.867 62.100 0.158 0.000 1.007 36 T CB 0.576 69.573 68.868 0.216 0.000 1.253 36 T HN -0.044 nan 8.240 nan 0.000 0.511 37 S N 2.307 118.005 115.700 -0.003 0.000 2.695 37 S HA 0.576 5.045 4.470 -0.001 0.000 0.275 37 S C 0.361 174.896 174.600 -0.109 0.000 1.203 37 S CA -0.793 57.316 58.200 -0.151 0.000 1.061 37 S CB -0.744 62.383 63.200 -0.122 0.000 1.152 37 S HN 0.845 nan 8.310 nan 0.000 0.495 38 H N -0.116 118.905 119.070 -0.082 0.000 2.669 38 H HA 0.742 5.298 4.556 -0.001 0.000 0.318 38 H C -1.492 173.705 175.328 -0.219 0.000 1.429 38 H CA -1.132 54.907 56.048 -0.015 0.000 1.460 38 H CB 0.597 30.406 29.762 0.078 0.000 1.784 38 H HN 0.316 nan 8.280 nan 0.000 0.750 39 F N -0.192 119.878 119.950 0.200 0.000 2.508 39 F HA 0.402 4.929 4.527 -0.001 0.000 0.325 39 F C -0.219 175.642 175.800 0.103 0.000 1.090 39 F CA -0.792 57.228 58.000 0.033 0.000 0.945 39 F CB 2.280 41.201 39.000 -0.131 0.000 1.156 39 F HN 0.211 nan 8.300 nan 0.000 0.463 40 V N 3.640 123.664 119.914 0.182 0.000 2.628 40 V HA 0.382 4.502 4.120 -0.001 0.000 0.306 40 V C -0.751 175.425 176.094 0.135 0.000 1.045 40 V CA -0.992 61.464 62.300 0.261 0.000 0.905 40 V CB 1.864 33.883 31.823 0.326 0.000 0.997 40 V HN 0.446 nan 8.190 nan 0.000 0.436 41 F N 2.977 123.132 119.950 0.341 0.000 2.411 41 F HA 0.420 4.946 4.527 -0.001 0.000 0.355 41 F C 0.348 176.253 175.800 0.175 0.000 1.117 41 F CA -0.584 57.582 58.000 0.277 0.000 1.139 41 F CB 1.391 40.594 39.000 0.339 0.000 1.120 41 F HN 0.137 nan 8.300 nan 0.000 0.493 42 V N 6.128 126.184 119.914 0.238 0.000 2.356 42 V HA 0.193 4.312 4.120 -0.001 0.000 0.258 42 V C 0.294 176.408 176.094 0.034 0.000 1.065 42 V CA -0.320 61.973 62.300 -0.012 0.000 0.935 42 V CB -0.093 31.754 31.823 0.041 0.000 1.061 42 V HN 0.542 nan 8.190 nan 0.000 0.484 43 I N 3.823 124.384 120.570 -0.016 0.000 2.428 43 I HA 0.371 4.540 4.170 -0.001 0.000 0.296 43 I C 0.465 176.595 176.117 0.021 0.000 0.985 43 I CA -0.175 61.169 61.300 0.074 0.000 1.260 43 I CB 1.511 39.599 38.000 0.146 0.000 1.389 43 I HN 0.562 nan 8.210 nan 0.000 0.484 44 E N 5.441 125.669 120.200 0.047 0.000 2.156 44 E HA 0.482 4.832 4.350 -0.001 0.000 0.279 44 E C -1.601 174.980 176.600 -0.031 0.000 0.965 44 E CA -0.527 55.873 56.400 -0.000 0.000 0.789 44 E CB 1.599 31.299 29.700 0.001 0.000 1.098 44 E HN 0.309 nan 8.360 nan 0.000 0.397 45 V N 5.211 125.025 119.914 -0.165 0.000 2.487 45 V HA 0.331 4.450 4.120 -0.001 0.000 0.298 45 V C -0.337 175.477 176.094 -0.465 0.000 1.028 45 V CA -0.779 61.331 62.300 -0.317 0.000 0.860 45 V CB 1.803 33.371 31.823 -0.425 0.000 0.991 45 V HN 0.561 nan 8.190 nan 0.000 0.427 46 K N 3.224 123.446 120.400 -0.295 0.000 2.358 46 K HA 0.612 4.931 4.320 -0.001 0.000 0.260 46 K C 0.091 176.557 176.600 -0.224 0.000 0.956 46 K CA -0.356 55.786 56.287 -0.240 0.000 0.834 46 K CB 1.668 34.080 32.500 -0.145 0.000 1.102 46 K HN 0.882 nan 8.250 nan 0.000 0.431 47 T N 0.327 114.760 114.554 -0.201 0.000 2.847 47 T HA 0.172 4.522 4.350 -0.001 0.000 0.279 47 T C 1.105 175.721 174.700 -0.141 0.000 0.984 47 T CA -0.495 61.517 62.100 -0.146 0.000 0.988 47 T CB 1.214 70.040 68.868 -0.070 0.000 1.040 47 T HN 0.706 nan 8.240 nan 0.000 0.528 48 K N 0.097 120.397 120.400 -0.167 0.000 2.288 48 K HA 0.147 4.466 4.320 -0.001 0.000 0.201 48 K C 2.003 178.531 176.600 -0.121 0.000 1.048 48 K CA 1.081 57.248 56.287 -0.199 0.000 0.956 48 K CB -0.593 31.713 32.500 -0.322 0.000 0.746 48 K HN 0.654 nan 8.250 nan 0.000 0.461 49 G N 0.146 108.896 108.800 -0.083 0.000 2.744 49 G HA2 0.156 4.115 3.960 -0.001 0.000 0.211 49 G HA3 0.156 4.115 3.960 -0.001 0.000 0.211 49 G C 0.994 175.874 174.900 -0.034 0.000 1.143 49 G CA 0.177 45.250 45.100 -0.045 0.000 0.788 49 G HN 0.625 nan 8.290 nan 0.000 0.534 50 G N -0.710 108.061 108.800 -0.048 0.000 2.176 50 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.232 50 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.232 50 G C 0.518 175.399 174.900 -0.033 0.000 0.986 50 G CA 0.566 45.643 45.100 -0.038 0.000 0.643 50 G HN 1.376 nan 8.290 nan 0.000 0.522 51 S N -0.982 114.699 115.700 -0.032 0.000 2.687 51 S HA 0.845 5.314 4.470 -0.001 0.000 0.283 51 S C -0.345 174.208 174.600 -0.079 0.000 1.170 51 S CA -0.342 57.848 58.200 -0.017 0.000 1.008 51 S CB 2.778 66.003 63.200 0.042 0.000 1.026 51 S HN 0.513 nan 8.310 nan 0.000 0.541 52 K N 0.323 120.688 120.400 -0.057 0.000 2.426 52 K HA 0.665 4.984 4.320 -0.001 0.000 0.251 52 K C -1.871 174.717 176.600 -0.019 0.000 0.941 52 K CA -0.685 55.522 56.287 -0.134 0.000 0.808 52 K CB 1.484 33.939 32.500 -0.074 0.000 1.265 52 K HN 0.815 nan 8.250 nan 0.000 0.432 53 Y N 0.062 120.354 120.300 -0.012 0.000 2.713 53 Y HA 0.601 5.151 4.550 0.000 0.000 0.335 53 Y C -2.209 173.664 175.900 -0.045 0.000 1.222 53 Y CA -1.530 56.555 58.100 -0.025 0.000 1.061 53 Y CB 0.452 38.896 38.460 -0.028 0.000 1.314 53 Y HN 0.253 nan 8.280 nan 0.000 0.453 54 L N 3.458 124.835 121.223 0.257 0.000 2.342 54 L HA 0.786 5.125 4.340 -0.001 0.000 0.271 54 L C -0.244 176.581 176.870 -0.076 0.000 1.008 54 L CA -0.855 54.009 54.840 0.040 0.000 0.818 54 L CB 1.953 43.939 42.059 -0.121 0.000 1.296 54 L HN 0.761 nan 8.230 nan 0.000 0.427 55 I N -1.881 118.556 120.570 -0.222 0.000 2.785 55 I HA 0.586 4.755 4.170 -0.001 0.000 0.302 55 I C -1.566 174.245 176.117 -0.510 0.000 1.069 55 I CA -0.863 60.277 61.300 -0.267 0.000 1.045 55 I CB 2.155 40.084 38.000 -0.119 0.000 1.236 55 I HN 0.329 nan 8.210 nan 0.000 0.429 56 Y N 3.479 123.782 120.300 0.005 0.000 2.356 56 Y HA 0.646 5.196 4.550 -0.000 0.000 0.334 56 Y C -0.174 175.766 175.900 0.066 0.000 0.958 56 Y CA -0.671 57.473 58.100 0.073 0.000 1.196 56 Y CB 1.272 39.771 38.460 0.066 0.000 1.137 56 Y HN 0.330 nan 8.280 nan 0.000 0.485 57 R N 2.846 123.473 120.500 0.211 0.000 2.628 57 R HA 0.498 4.838 4.340 -0.001 0.000 0.288 57 R C -0.601 175.985 176.300 0.477 0.000 0.980 57 R CA -1.031 55.156 56.100 0.144 0.000 0.891 57 R CB 2.642 32.793 30.300 -0.247 0.000 1.188 57 R HN 0.836 nan 8.270 nan 0.000 0.450 58 R N 1.056 121.795 120.500 0.399 0.000 2.486 58 R HA 0.197 4.536 4.340 -0.001 0.000 0.286 58 R C 0.652 177.346 176.300 0.655 0.000 0.999 58 R CA -0.642 55.779 56.100 0.535 0.000 0.993 58 R CB 0.634 31.070 30.300 0.227 0.000 1.084 58 R HN 0.652 nan 8.270 nan 0.000 0.487 59 Y N 2.740 123.454 120.300 0.690 0.000 2.173 59 Y HA -0.334 4.215 4.550 -0.002 0.000 0.282 59 Y C 2.229 178.363 175.900 0.391 0.000 1.192 59 Y CA 2.562 60.958 58.100 0.493 0.000 1.176 59 Y CB 0.003 38.640 38.460 0.295 0.000 0.969 59 Y HN 0.772 nan 8.280 nan 0.000 0.519 60 R N 0.438 121.137 120.500 0.332 0.000 2.357 60 R HA -0.073 4.266 4.340 -0.001 0.000 0.202 60 R C 1.554 177.924 176.300 0.117 0.000 1.047 60 R CA 1.499 57.708 56.100 0.181 0.000 1.034 60 R CB -0.401 29.996 30.300 0.162 0.000 0.875 60 R HN 0.485 nan 8.270 nan 0.000 0.473 61 Q N -0.974 118.918 119.800 0.154 0.000 2.396 61 Q HA 0.122 4.462 4.340 -0.001 0.000 0.209 61 Q C 0.761 176.828 176.000 0.110 0.000 0.906 61 Q CA 0.362 56.239 55.803 0.123 0.000 0.927 61 Q CB 0.188 28.981 28.738 0.091 0.000 1.069 61 Q HN 0.357 nan 8.270 nan 0.000 0.523 62 F N -0.790 119.105 119.950 -0.091 0.000 2.118 62 F HA -0.115 4.411 4.527 -0.002 0.000 0.293 62 F C 2.247 177.794 175.800 -0.420 0.000 1.102 62 F CA 1.460 59.256 58.000 -0.340 0.000 1.247 62 F CB -0.390 38.263 39.000 -0.578 0.000 1.017 62 F HN 0.173 nan 8.300 nan 0.000 0.475 63 H N -0.097 118.772 119.070 -0.334 0.000 2.456 63 H HA -0.058 4.497 4.556 -0.001 0.000 0.296 63 H C 2.050 177.309 175.328 -0.114 0.000 1.079 63 H CA 1.179 57.073 56.048 -0.256 0.000 1.322 63 H CB -0.034 29.603 29.762 -0.209 0.000 1.388 63 H HN 0.167 nan 8.280 nan 0.000 0.538 64 A N -0.069 122.747 122.820 -0.007 0.000 2.067 64 A HA -0.044 4.275 4.320 -0.001 0.000 0.219 64 A C 2.183 179.734 177.584 -0.055 0.000 1.158 64 A CA 1.268 53.304 52.037 -0.002 0.000 0.661 64 A CB -0.473 18.554 19.000 0.045 0.000 0.801 64 A HN 0.475 nan 8.150 nan 0.000 0.452 65 L N -0.691 120.468 121.223 -0.107 0.000 2.102 65 L HA -0.012 4.327 4.340 -0.001 0.000 0.202 65 L C 2.365 179.186 176.870 -0.083 0.000 1.076 65 L CA 2.238 57.008 54.840 -0.116 0.000 0.761 65 L CB -0.784 41.095 42.059 -0.299 0.000 0.921 65 L HN 0.531 nan 8.230 nan 0.000 0.444 66 Q N -0.655 119.078 119.800 -0.111 0.000 2.077 66 Q HA -0.230 4.109 4.340 -0.001 0.000 0.206 66 Q C 2.115 178.055 176.000 -0.101 0.000 0.989 66 Q CA 2.422 58.184 55.803 -0.069 0.000 0.853 66 Q CB -0.074 28.559 28.738 -0.175 0.000 0.907 66 Q HN 0.620 nan 8.270 nan 0.000 0.418 67 S N 0.456 116.042 115.700 -0.190 0.000 2.370 67 S HA -0.172 4.297 4.470 -0.001 0.000 0.226 67 S C 1.776 176.344 174.600 -0.054 0.000 1.033 67 S CA 1.570 59.693 58.200 -0.127 0.000 1.011 67 S CB -0.165 62.961 63.200 -0.123 0.000 0.852 67 S HN 0.310 nan 8.310 nan 0.000 0.457 68 K N 0.685 121.059 120.400 -0.044 0.000 2.097 68 K HA 0.097 4.417 4.320 -0.001 0.000 0.205 68 K C 1.928 178.525 176.600 -0.006 0.000 1.050 68 K CA 0.753 57.024 56.287 -0.027 0.000 0.938 68 K CB -0.166 32.320 32.500 -0.022 0.000 0.718 68 K HN 0.270 nan 8.250 nan 0.000 0.442 69 L N 0.535 121.784 121.223 0.042 0.000 2.093 69 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 69 L C 2.056 179.032 176.870 0.176 0.000 1.085 69 L CA 1.288 56.225 54.840 0.162 0.000 0.755 69 L CB -0.310 41.865 42.059 0.193 0.000 0.904 69 L HN 0.284 nan 8.230 nan 0.000 0.435 70 E N 0.220 120.474 120.200 0.089 0.000 2.051 70 E HA -0.240 4.110 4.350 -0.001 0.000 0.192 70 E C 2.293 178.912 176.600 0.030 0.000 0.991 70 E CA 1.439 57.884 56.400 0.075 0.000 0.799 70 E CB -0.138 29.581 29.700 0.032 0.000 0.748 70 E HN 0.586 nan 8.360 nan 0.000 0.449 71 E N 1.865 122.058 120.200 -0.011 0.000 2.171 71 E HA -0.245 4.104 4.350 -0.001 0.000 0.197 71 E C 1.830 178.378 176.600 -0.087 0.000 0.997 71 E CA 1.573 57.951 56.400 -0.038 0.000 0.810 71 E CB -0.612 29.062 29.700 -0.044 0.000 0.738 71 E HN 0.128 nan 8.360 nan 0.000 0.467 72 R N -1.878 118.523 120.500 -0.164 0.000 2.066 72 R HA 0.107 4.447 4.340 -0.001 0.000 0.224 72 R C 1.743 177.775 176.300 -0.445 0.000 1.122 72 R CA 1.336 57.203 56.100 -0.388 0.000 0.974 72 R CB -0.056 29.835 30.300 -0.682 0.000 0.871 72 R HN 0.513 nan 8.270 nan 0.000 0.435 73 F N -0.187 119.778 119.950 0.025 0.000 2.721 73 F HA 0.305 4.833 4.527 0.001 0.000 0.301 73 F C 1.392 177.208 175.800 0.026 0.000 1.096 73 F CA -0.223 57.798 58.000 0.035 0.000 1.308 73 F CB 0.285 39.307 39.000 0.036 0.000 1.086 73 F HN 0.055 nan 8.300 nan 0.000 0.587 79 S N 0.292 116.000 115.700 0.012 0.000 2.532 79 S HA 0.604 5.073 4.470 -0.001 0.000 0.299 79 S C 1.158 175.765 174.600 0.011 0.000 1.105 79 S CA 0.310 58.528 58.200 0.029 0.000 1.018 79 S CB 1.414 64.648 63.200 0.056 0.000 1.021 79 S HN 1.505 nan 8.310 nan 0.000 0.483 80 S N 4.110 119.816 115.700 0.011 0.000 2.406 80 S HA 0.105 4.574 4.470 -0.001 0.000 0.224 80 S C 1.955 176.550 174.600 -0.007 0.000 1.030 80 S CA 0.554 58.754 58.200 -0.000 0.000 0.958 80 S CB -0.571 62.629 63.200 -0.000 0.000 0.811 80 S HN 0.831 nan 8.310 nan 0.000 0.489 81 A N 2.137 124.953 122.820 -0.006 0.000 1.873 81 A HA 0.254 4.573 4.320 -0.001 0.000 0.215 81 A C 2.247 179.814 177.584 -0.028 0.000 1.186 81 A CA 1.189 53.212 52.037 -0.024 0.000 0.616 81 A CB -0.763 18.219 19.000 -0.031 0.000 0.823 81 A HN 0.514 nan 8.150 nan 0.000 0.442 82 L N -1.697 119.525 121.223 -0.002 0.000 2.341 82 L HA 0.297 4.636 4.340 -0.001 0.000 0.214 82 L C 1.285 178.158 176.870 0.004 0.000 1.115 82 L CA 0.335 55.184 54.840 0.015 0.000 0.820 82 L CB -0.898 41.204 42.059 0.072 0.000 0.944 82 L HN 0.636 nan 8.230 nan 0.000 0.452 86 L N 5.503 126.677 121.223 -0.080 0.000 2.455 86 L HA 0.280 4.620 4.340 -0.001 0.000 0.272 86 L C -1.047 175.808 176.870 -0.026 0.000 1.174 86 L CA -1.178 53.616 54.840 -0.078 0.000 0.869 86 L CB 0.491 42.527 42.059 -0.038 0.000 1.130 86 L HN 0.454 nan 8.230 nan 0.000 0.474 87 P HA 0.252 nan 4.420 nan 0.000 0.277 87 P C -0.880 176.506 177.300 0.145 0.000 1.276 87 P CA -0.270 62.845 63.100 0.026 0.000 0.788 87 P CB 0.903 32.563 31.700 -0.067 0.000 1.114 88 T N -3.107 111.574 114.554 0.211 0.000 2.932 88 T HA 0.484 4.833 4.350 -0.001 0.000 0.318 88 T C -0.325 174.460 174.700 0.142 0.000 1.265 88 T CA -0.867 61.346 62.100 0.187 0.000 1.036 88 T CB 0.586 69.510 68.868 0.094 0.000 1.209 88 T HN 0.188 nan 8.240 nan 0.000 0.484 89 L N 3.485 124.711 121.223 0.005 0.000 2.319 89 L HA 0.441 4.781 4.340 -0.001 0.000 0.280 89 L C -1.146 175.746 176.870 0.037 0.000 1.099 89 L CA -1.478 53.319 54.840 -0.070 0.000 0.828 89 L CB 0.562 42.522 42.059 -0.164 0.000 1.150 89 L HN 0.644 nan 8.230 nan 0.000 0.442 97 V N 2.506 122.404 119.914 -0.026 0.000 2.509 97 V HA 0.274 4.394 4.120 -0.001 0.000 0.284 97 V C 1.568 177.644 176.094 -0.029 0.000 1.047 97 V CA -0.199 62.091 62.300 -0.017 0.000 0.952 97 V CB 1.585 33.397 31.823 -0.018 0.000 0.988 97 V HN 0.330 nan 8.190 nan 0.000 0.469 98 K N 2.028 122.440 120.400 0.020 0.000 2.049 98 K HA -0.323 3.996 4.320 -0.001 0.000 0.219 98 K C 2.029 178.550 176.600 -0.133 0.000 1.056 98 K CA 2.484 58.805 56.287 0.057 0.000 0.946 98 K CB -0.089 32.545 32.500 0.222 0.000 0.723 98 K HN 0.751 nan 8.250 nan 0.000 0.453 99 Q N -0.009 119.629 119.800 -0.270 0.000 2.172 99 Q HA -0.164 4.175 4.340 -0.001 0.000 0.200 99 Q C 2.295 178.026 176.000 -0.448 0.000 0.964 99 Q CA 1.538 56.863 55.803 -0.797 0.000 0.855 99 Q CB 0.156 28.522 28.738 -0.620 0.000 0.918 99 Q HN 0.432 nan 8.270 nan 0.000 0.444 100 E N 1.156 121.220 120.200 -0.227 0.000 2.031 100 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 100 E C 1.684 178.200 176.600 -0.141 0.000 0.994 100 E CA 1.427 57.737 56.400 -0.150 0.000 0.800 100 E CB -0.955 28.692 29.700 -0.089 0.000 0.752 100 E HN 0.524 nan 8.360 nan 0.000 0.447 101 I N 0.921 121.417 120.570 -0.124 0.000 2.068 101 I HA -0.317 3.852 4.170 -0.001 0.000 0.238 101 I C 3.104 179.171 176.117 -0.084 0.000 1.046 101 I CA 1.615 62.858 61.300 -0.096 0.000 1.306 101 I CB -0.533 37.417 38.000 -0.083 0.000 1.023 101 I HN 0.399 nan 8.210 nan 0.000 0.399 102 A N 0.080 122.825 122.820 -0.125 0.000 1.997 102 A HA -0.320 3.999 4.320 -0.001 0.000 0.221 102 A C 2.170 179.759 177.584 0.008 0.000 1.172 102 A CA 2.436 54.437 52.037 -0.061 0.000 0.645 102 A CB -0.657 18.117 19.000 -0.377 0.000 0.813 102 A HN 0.494 nan 8.150 nan 0.000 0.454 103 E N -0.748 119.391 120.200 -0.101 0.000 2.152 103 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 103 E C 1.934 178.534 176.600 0.001 0.000 0.983 103 E CA 1.146 57.519 56.400 -0.044 0.000 0.818 103 E CB -0.305 29.339 29.700 -0.093 0.000 0.758 103 E HN 0.642 nan 8.360 nan 0.000 0.467 104 M N -0.304 119.284 119.600 -0.020 0.000 2.229 104 M HA -0.140 4.340 4.480 -0.001 0.000 0.264 104 M C 1.625 177.923 176.300 -0.003 0.000 1.063 104 M CA 1.455 56.744 55.300 -0.019 0.000 1.114 104 M CB 0.076 32.651 32.600 -0.041 0.000 1.387 104 M HN -0.016 nan 8.290 nan 0.000 0.420 105 R N 0.233 120.749 120.500 0.026 0.000 2.093 105 R HA -0.004 4.336 4.340 -0.001 0.000 0.224 105 R C 2.492 178.800 176.300 0.012 0.000 1.101 105 R CA 1.269 57.375 56.100 0.010 0.000 0.979 105 R CB -1.100 29.217 30.300 0.027 0.000 0.877 105 R HN 0.489 nan 8.270 nan 0.000 0.441 106 I N 2.175 122.820 120.570 0.124 0.000 2.354 106 I HA -0.219 3.950 4.170 -0.001 0.000 0.258 106 I C -0.224 175.919 176.117 0.042 0.000 1.111 106 I CA 2.128 63.502 61.300 0.122 0.000 1.390 106 I CB -1.944 36.150 38.000 0.157 0.000 1.072 106 I HN 0.218 nan 8.210 nan 0.000 0.441 107 P HA 0.102 nan 4.420 nan 0.000 0.218 107 P C 1.922 179.227 177.300 0.009 0.000 1.147 107 P CA 1.561 64.673 63.100 0.020 0.000 0.863 107 P CB 0.172 31.883 31.700 0.019 0.000 0.812 108 A N 0.689 123.501 122.820 -0.012 0.000 1.940 108 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 108 A C 2.383 179.958 177.584 -0.015 0.000 1.176 108 A CA 1.420 53.452 52.037 -0.009 0.000 0.631 108 A CB -1.664 17.320 19.000 -0.027 0.000 0.814 108 A HN 0.117 nan 8.150 nan 0.000 0.446 109 L N -0.583 120.572 121.223 -0.113 0.000 2.156 109 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 109 L C 2.161 179.056 176.870 0.042 0.000 1.095 109 L CA 0.703 55.433 54.840 -0.183 0.000 0.770 109 L CB -0.515 41.161 42.059 -0.639 0.000 0.914 109 L HN 0.353 nan 8.230 nan 0.000 0.439 110 N N 0.313 119.038 118.700 0.041 0.000 2.309 110 N HA -0.108 4.631 4.740 -0.001 0.000 0.182 110 N C 1.811 177.385 175.510 0.107 0.000 1.018 110 N CA 1.338 54.447 53.050 0.098 0.000 0.876 110 N CB 0.059 38.591 38.487 0.075 0.000 0.972 110 N HN 0.316 nan 8.380 nan 0.000 0.434 111 A N 0.317 123.193 122.820 0.093 0.000 1.840 111 A HA -0.151 4.168 4.320 -0.001 0.000 0.214 111 A C 2.103 179.758 177.584 0.120 0.000 1.198 111 A CA 0.875 52.964 52.037 0.087 0.000 0.608 111 A CB -1.164 17.880 19.000 0.073 0.000 0.839 111 A HN 0.322 nan 8.150 nan 0.000 0.443 112 Y N 0.525 120.843 120.300 0.030 0.000 2.062 112 Y HA -0.324 4.225 4.550 -0.001 0.000 0.276 112 Y C 2.369 178.329 175.900 0.101 0.000 1.189 112 Y CA 2.495 60.622 58.100 0.046 0.000 1.130 112 Y CB -0.370 38.109 38.460 0.032 0.000 0.959 112 Y HN 0.299 nan 8.280 nan 0.000 0.499 113 M N -0.700 119.034 119.600 0.224 0.000 2.296 113 M HA -0.148 4.331 4.480 -0.001 0.000 0.265 113 M C 2.069 178.402 176.300 0.055 0.000 1.064 113 M CA 1.601 57.050 55.300 0.248 0.000 1.109 113 M CB -0.188 32.712 32.600 0.501 0.000 1.396 113 M HN 0.058 nan 8.290 nan 0.000 0.430 114 K N 0.464 120.883 120.400 0.031 0.000 2.062 114 K HA -0.003 4.316 4.320 -0.001 0.000 0.205 114 K C 1.863 178.425 176.600 -0.063 0.000 1.051 114 K CA 1.581 57.858 56.287 -0.016 0.000 0.941 114 K CB -0.258 32.248 32.500 0.010 0.000 0.719 114 K HN 0.090 nan 8.250 nan 0.000 0.440 115 S N 0.879 116.528 115.700 -0.084 0.000 2.343 115 S HA -0.081 4.388 4.470 -0.001 0.000 0.219 115 S C 1.828 176.329 174.600 -0.165 0.000 1.033 115 S CA 1.379 59.510 58.200 -0.116 0.000 1.014 115 S CB -0.493 62.630 63.200 -0.129 0.000 0.915 115 S HN 0.246 nan 8.310 nan 0.000 0.435 116 L N 0.739 121.808 121.223 -0.257 0.000 2.021 116 L HA -0.176 4.164 4.340 -0.001 0.000 0.215 116 L C 1.843 178.609 176.870 -0.173 0.000 1.074 116 L CA 1.074 55.772 54.840 -0.237 0.000 0.760 116 L CB -0.543 41.376 42.059 -0.233 0.000 0.889 116 L HN 0.287 nan 8.230 nan 0.000 0.433 117 L N -0.328 120.779 121.223 -0.193 0.000 2.650 117 L HA -0.042 4.298 4.340 -0.001 0.000 0.235 117 L C 1.834 178.632 176.870 -0.120 0.000 1.149 117 L CA 1.188 55.896 54.840 -0.220 0.000 0.887 117 L CB -0.703 41.166 42.059 -0.316 0.000 1.021 117 L HN 0.286 nan 8.230 nan 0.000 0.441 118 S N -2.526 113.120 115.700 -0.089 0.000 2.754 118 S HA 0.327 4.796 4.470 -0.001 0.000 0.247 118 S C 0.374 174.949 174.600 -0.041 0.000 1.031 118 S CA -0.523 57.652 58.200 -0.042 0.000 1.014 118 S CB -0.058 63.119 63.200 -0.039 0.000 0.918 118 S HN 0.133 nan 8.310 nan 0.000 0.519 119 L N 1.144 122.330 121.223 -0.061 0.000 2.469 119 L HA 0.545 4.884 4.340 -0.001 0.000 0.253 119 L C -2.169 174.692 176.870 -0.015 0.000 1.143 119 L CA -2.780 52.023 54.840 -0.062 0.000 0.804 119 L CB -0.044 41.948 42.059 -0.111 0.000 1.214 119 L HN 0.026 nan 8.230 nan 0.000 0.476 120 P HA -0.105 nan 4.420 nan 0.000 0.266 120 P C 0.791 178.144 177.300 0.090 0.000 1.186 120 P CA -0.025 63.109 63.100 0.056 0.000 0.767 120 P CB 0.432 32.181 31.700 0.081 0.000 0.820 121 V N 0.121 120.112 119.914 0.129 0.000 2.469 121 V HA -0.210 3.910 4.120 -0.001 0.000 0.251 121 V C 1.759 177.943 176.094 0.150 0.000 1.064 121 V CA 1.314 63.699 62.300 0.142 0.000 1.066 121 V CB -1.758 30.173 31.823 0.181 0.000 0.667 121 V HN 0.575 nan 8.190 nan 0.000 0.461 122 W N 1.064 122.383 121.300 0.032 0.000 2.425 122 W HA 0.019 4.678 4.660 -0.002 0.000 0.277 122 W C 2.320 178.870 176.519 0.053 0.000 1.231 122 W CA 2.674 60.044 57.345 0.042 0.000 1.248 122 W CB -0.101 29.385 29.460 0.044 0.000 1.117 122 W HN 0.300 nan 8.180 nan 0.000 0.568 123 V N 0.171 120.120 119.914 0.058 0.000 2.591 123 V HA -0.169 3.950 4.120 -0.001 0.000 0.249 123 V C 2.034 178.061 176.094 -0.112 0.000 1.053 123 V CA 2.094 64.346 62.300 -0.079 0.000 1.068 123 V CB -0.705 31.061 31.823 -0.094 0.000 0.689 123 V HN 0.152 nan 8.190 nan 0.000 0.462 124 L N -1.301 119.879 121.223 -0.071 0.000 2.353 124 L HA -0.141 4.199 4.340 -0.001 0.000 0.220 124 L C 2.328 179.149 176.870 -0.082 0.000 1.133 124 L CA 1.288 56.086 54.840 -0.069 0.000 0.798 124 L CB -0.252 41.776 42.059 -0.052 0.000 0.922 124 L HN 0.535 nan 8.230 nan 0.000 0.445 125 M N -0.422 119.090 119.600 -0.147 0.000 2.431 125 M HA 0.062 4.541 4.480 -0.001 0.000 0.237 125 M C 0.323 176.497 176.300 -0.209 0.000 1.130 125 M CA -0.112 55.086 55.300 -0.169 0.000 1.002 125 M CB -0.401 32.076 32.600 -0.205 0.000 1.524 125 M HN 0.025 nan 8.290 nan 0.000 0.482 126 D N 0.355 120.637 120.400 -0.196 0.000 2.450 126 D HA -0.062 4.578 4.640 -0.001 0.000 0.247 126 D C 0.958 177.207 176.300 -0.085 0.000 1.162 126 D CA 0.498 54.403 54.000 -0.160 0.000 0.879 126 D CB 0.850 41.625 40.800 -0.041 0.000 1.163 126 D HN 0.326 nan 8.370 nan 0.000 0.472 127 E N 2.566 122.706 120.200 -0.100 0.000 2.095 127 E HA -0.300 4.049 4.350 -0.001 0.000 0.212 127 E C 1.174 177.755 176.600 -0.033 0.000 1.044 127 E CA 1.865 58.221 56.400 -0.074 0.000 0.857 127 E CB -0.006 29.649 29.700 -0.075 0.000 0.764 127 E HN 0.670 nan 8.360 nan 0.000 0.462 128 D N 0.146 120.538 120.400 -0.013 0.000 2.097 128 D HA -0.130 4.509 4.640 -0.001 0.000 0.195 128 D C 2.170 178.525 176.300 0.091 0.000 0.989 128 D CA 1.049 55.066 54.000 0.029 0.000 0.827 128 D CB -0.239 40.571 40.800 0.017 0.000 0.966 128 D HN 0.071 nan 8.370 nan 0.000 0.456 129 V N 1.807 121.779 119.914 0.097 0.000 2.407 129 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 129 V C 2.522 178.808 176.094 0.321 0.000 1.055 129 V CA 1.325 63.744 62.300 0.197 0.000 1.049 129 V CB -0.344 31.566 31.823 0.144 0.000 0.662 129 V HN 0.124 nan 8.190 nan 0.000 0.455 130 R N -0.119 120.483 120.500 0.170 0.000 2.066 130 R HA 0.018 4.358 4.340 -0.001 0.000 0.232 130 R C 2.205 178.609 176.300 0.172 0.000 1.131 130 R CA 1.475 57.668 56.100 0.155 0.000 0.955 130 R CB -0.616 29.694 30.300 0.017 0.000 0.851 130 R HN 0.438 nan 8.270 nan 0.000 0.432 131 I N 0.215 120.826 120.570 0.068 0.000 2.493 131 I HA -0.229 3.940 4.170 -0.001 0.000 0.254 131 I C 2.145 178.402 176.117 0.234 0.000 1.160 131 I CA 0.816 62.145 61.300 0.048 0.000 1.445 131 I CB -0.207 37.775 38.000 -0.030 0.000 1.086 131 I HN 0.009 nan 8.210 nan 0.000 0.433 132 F N 0.638 120.608 119.950 0.034 0.000 2.259 132 F HA -0.150 4.376 4.527 -0.002 0.000 0.298 132 F C 1.746 177.408 175.800 -0.231 0.000 1.088 132 F CA 1.584 59.487 58.000 -0.162 0.000 1.358 132 F CB -0.034 38.746 39.000 -0.366 0.000 1.040 132 F HN -0.088 nan 8.300 nan 0.000 0.505 133 F N -1.503 118.599 119.950 0.254 0.000 2.714 133 F HA 0.111 4.638 4.527 -0.000 0.000 0.294 133 F C 0.643 176.604 175.800 0.269 0.000 1.120 133 F CA -0.372 57.754 58.000 0.210 0.000 1.398 133 F CB -0.832 38.316 39.000 0.246 0.000 1.120 133 F HN -0.064 nan 8.300 nan 0.000 0.589 134 Y N 1.872 122.298 120.300 0.210 0.000 2.426 134 Y HA 0.112 4.661 4.550 -0.002 0.000 0.344 134 Y C 0.575 176.386 175.900 -0.148 0.000 1.256 134 Y CA -1.112 57.037 58.100 0.082 0.000 1.451 134 Y CB 0.332 38.816 38.460 0.041 0.000 1.342 134 Y HN 0.005 nan 8.280 nan 0.000 0.600 135 Q N 4.413 123.701 119.800 -0.853 0.000 2.369 135 Q HA 0.215 4.554 4.340 -0.001 0.000 0.247 135 Q C -0.516 174.748 176.000 -1.226 0.000 1.083 135 Q CA -0.524 54.657 55.803 -1.037 0.000 0.905 135 Q CB 0.205 28.294 28.738 -1.082 0.000 1.305 135 Q HN 0.827 nan 8.270 nan 0.000 0.465 136 S N 3.346 118.439 115.700 -1.012 0.000 2.579 136 S HA 0.197 4.667 4.470 -0.001 0.000 0.275 136 S C -1.894 172.518 174.600 -0.313 0.000 1.345 136 S CA -1.113 56.671 58.200 -0.693 0.000 1.031 136 S CB 0.845 63.912 63.200 -0.221 0.000 0.892 136 S HN 0.555 nan 8.310 nan 0.000 0.529 137 P HA -0.102 nan 4.420 nan 0.000 0.219 137 P C 0.899 178.198 177.300 -0.002 0.000 1.146 137 P CA 0.949 64.019 63.100 -0.050 0.000 0.808 137 P CB -0.126 31.585 31.700 0.018 0.000 0.779 138 Y N 0.285 120.528 120.300 -0.096 0.000 2.395 138 Y HA -0.081 4.468 4.550 -0.001 0.000 0.293 138 Y C 1.709 177.568 175.900 -0.069 0.000 1.123 138 Y CA 1.246 59.302 58.100 -0.073 0.000 1.227 138 Y CB -0.530 37.901 38.460 -0.048 0.000 1.012 138 Y HN -0.106 nan 8.280 nan 0.000 0.552 139 D N -0.863 119.482 120.400 -0.091 0.000 2.183 139 D HA -0.128 4.511 4.640 -0.001 0.000 0.203 139 D C 2.189 178.423 176.300 -0.111 0.000 0.969 139 D CA 1.508 55.459 54.000 -0.081 0.000 0.842 139 D CB -0.126 40.600 40.800 -0.123 0.000 0.957 139 D HN 0.478 nan 8.370 nan 0.000 0.484 140 S N 0.125 115.736 115.700 -0.148 0.000 2.561 140 S HA -0.018 4.451 4.470 -0.001 0.000 0.225 140 S C 1.302 175.829 174.600 -0.122 0.000 0.977 140 S CA 0.275 58.403 58.200 -0.120 0.000 0.926 140 S CB -0.120 63.010 63.200 -0.116 0.000 0.769 140 S HN 0.231 nan 8.310 nan 0.000 0.533 141 E N 0.737 120.825 120.200 -0.185 0.000 2.463 141 E HA 0.165 4.514 4.350 -0.001 0.000 0.193 141 E C -0.127 176.322 176.600 -0.252 0.000 1.041 141 E CA 0.023 56.306 56.400 -0.195 0.000 0.879 141 E CB 0.203 29.783 29.700 -0.199 0.000 0.997 141 E HN 0.671 nan 8.360 nan 0.000 0.478 142 Q N 0.861 120.501 119.800 -0.266 0.000 2.353 142 Q HA 0.469 4.809 4.340 -0.001 0.000 0.268 142 Q C -1.026 174.902 176.000 -0.120 0.000 1.045 142 Q CA -0.626 54.989 55.803 -0.314 0.000 0.811 142 Q CB 3.186 31.510 28.738 -0.691 0.000 1.305 142 Q HN -0.088 nan 8.270 nan 0.000 0.447 143 V N 2.933 122.780 119.914 -0.112 0.000 2.628 143 V HA 0.400 4.519 4.120 -0.001 0.000 0.306 143 V C -2.209 173.898 176.094 0.021 0.000 1.045 143 V CA -2.057 60.243 62.300 -0.001 0.000 0.905 143 V CB 1.682 33.492 31.823 -0.022 0.000 0.997 143 V HN 0.685 nan 8.190 nan 0.000 0.436 144 P HA 0.200 nan 4.420 nan 0.000 0.265 144 P C 0.755 178.083 177.300 0.046 0.000 1.187 144 P CA 0.577 63.766 63.100 0.149 0.000 0.766 144 P CB 0.572 32.361 31.700 0.148 0.000 0.820 145 Q N 2.952 122.769 119.800 0.028 0.000 1.993 145 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 145 Q C 2.253 178.260 176.000 0.011 0.000 0.984 145 Q CA 2.387 58.186 55.803 -0.007 0.000 0.837 145 Q CB -1.884 26.842 28.738 -0.019 0.000 0.902 145 Q HN 0.574 nan 8.270 nan 0.000 0.423 146 A N 0.302 123.140 122.820 0.031 0.000 2.093 146 A HA -0.065 4.254 4.320 -0.001 0.000 0.222 146 A C 2.308 179.906 177.584 0.023 0.000 1.162 146 A CA 1.698 53.752 52.037 0.028 0.000 0.655 146 A CB -0.483 18.541 19.000 0.040 0.000 0.805 146 A HN 0.622 nan 8.150 nan 0.000 0.461 147 L N -2.027 119.211 121.223 0.026 0.000 2.307 147 L HA -0.045 4.294 4.340 -0.001 0.000 0.211 147 L C 3.195 180.070 176.870 0.008 0.000 1.099 147 L CA 0.763 55.615 54.840 0.020 0.000 0.816 147 L CB -0.534 41.541 42.059 0.027 0.000 0.952 147 L HN 0.475 nan 8.230 nan 0.000 0.455 148 R N 1.221 121.722 120.500 0.001 0.000 2.148 148 R HA 0.034 4.373 4.340 -0.001 0.000 0.227 148 R C 1.712 178.007 176.300 -0.009 0.000 1.103 148 R CA 1.328 57.422 56.100 -0.010 0.000 0.983 148 R CB -1.448 28.838 30.300 -0.023 0.000 0.874 148 R HN 0.454 nan 8.270 nan 0.000 0.451 174 R N -0.853 119.663 120.500 0.026 0.000 2.756 174 R HA 1.013 5.352 4.340 -0.001 0.000 0.273 174 R C -1.750 174.571 176.300 0.035 0.000 1.030 174 R CA -0.211 55.906 56.100 0.028 0.000 0.887 174 R CB 0.740 31.049 30.300 0.016 0.000 1.274 174 R HN 1.327 nan 8.270 nan 0.000 0.461 175 A N -0.622 122.217 122.820 0.030 0.000 2.555 175 A HA 0.777 5.097 4.320 -0.001 0.000 0.297 175 A C -0.682 176.902 177.584 0.001 0.000 1.060 175 A CA 0.269 52.324 52.037 0.031 0.000 0.710 175 A CB 1.131 20.177 19.000 0.077 0.000 1.282 175 A HN 2.117 nan 8.150 nan 0.000 0.399 176 E N 0.673 120.872 120.200 -0.002 0.000 2.187 176 E HA 0.735 5.084 4.350 -0.001 0.000 0.268 176 E C 0.049 176.641 176.600 -0.014 0.000 0.896 176 E CA -0.526 55.867 56.400 -0.013 0.000 0.766 176 E CB 1.641 31.337 29.700 -0.007 0.000 1.142 176 E HN 2.384 nan 8.360 nan 0.000 0.408 177 A N 2.289 125.095 122.820 -0.024 0.000 2.545 177 A HA 0.384 4.704 4.320 -0.001 0.000 0.253 177 A C 0.963 178.556 177.584 0.014 0.000 1.074 177 A CA 0.089 52.123 52.037 -0.005 0.000 0.760 177 A CB -0.031 18.968 19.000 -0.003 0.000 1.005 177 A HN 0.882 nan 8.150 nan 0.000 0.506 178 L N 2.409 123.647 121.223 0.025 0.000 2.316 178 L HA 0.267 4.607 4.340 -0.001 0.000 0.207 178 L C 0.714 177.602 176.870 0.031 0.000 1.070 178 L CA 0.486 55.331 54.840 0.009 0.000 0.820 178 L CB -0.078 41.976 42.059 -0.009 0.000 0.992 178 L HN 0.778 nan 8.230 nan 0.000 0.466 179 F N -1.192 118.637 119.950 -0.203 0.000 2.790 179 F HA 0.452 4.978 4.527 -0.001 0.000 0.386 179 F C -0.838 174.882 175.800 -0.133 0.000 1.206 179 F CA -1.528 56.298 58.000 -0.290 0.000 1.109 179 F CB 0.902 39.473 39.000 -0.716 0.000 1.469 179 F HN -0.337 nan 8.300 nan 0.000 0.513 180 D N 0.489 120.858 120.400 -0.053 0.000 2.256 180 D HA 0.308 4.947 4.640 -0.001 0.000 0.246 180 D C -1.703 174.619 176.300 0.036 0.000 1.042 180 D CA 0.086 54.072 54.000 -0.024 0.000 0.841 180 D CB 1.196 41.993 40.800 -0.005 0.000 1.223 180 D HN 0.207 nan 8.370 nan 0.000 0.470 181 F N 1.837 121.793 119.950 0.009 0.000 2.493 181 F HA 0.614 5.140 4.527 -0.001 0.000 0.329 181 F C -0.111 175.681 175.800 -0.013 0.000 1.126 181 F CA -0.481 57.554 58.000 0.058 0.000 0.937 181 F CB 1.740 40.791 39.000 0.085 0.000 1.146 181 F HN 0.330 nan 8.300 nan 0.000 0.442 182 T N 3.237 117.338 114.554 -0.754 0.000 2.965 182 T HA 0.623 4.973 4.350 -0.001 0.000 0.306 182 T C -0.055 174.121 174.700 -0.874 0.000 0.991 182 T CA -0.586 61.153 62.100 -0.602 0.000 1.001 182 T CB 0.459 69.153 68.868 -0.291 0.000 0.984 182 T HN 0.890 nan 8.240 nan 0.000 0.446 183 G N 1.374 109.734 108.800 -0.733 0.000 2.425 183 G HA2 0.464 4.424 3.960 -0.001 0.000 0.302 183 G HA3 0.464 4.424 3.960 -0.001 0.000 0.302 183 G C 0.776 175.562 174.900 -0.191 0.000 1.159 183 G CA -0.532 44.301 45.100 -0.445 0.000 0.865 183 G HN 0.743 nan 8.290 nan 0.000 0.515 184 N N -0.645 117.993 118.700 -0.103 0.000 2.467 184 N HA 0.025 4.764 4.740 -0.001 0.000 0.184 184 N C 0.741 176.230 175.510 -0.036 0.000 1.106 184 N CA 0.274 53.287 53.050 -0.062 0.000 0.892 184 N CB 0.543 39.006 38.487 -0.040 0.000 0.969 184 N HN 0.326 nan 8.380 nan 0.000 0.454 185 S N -1.533 114.154 115.700 -0.021 0.000 2.648 185 S HA 0.598 5.067 4.470 -0.001 0.000 0.305 185 S C 0.898 175.497 174.600 -0.001 0.000 1.094 185 S CA -0.322 57.871 58.200 -0.013 0.000 0.983 185 S CB 1.225 64.416 63.200 -0.015 0.000 1.101 185 S HN 0.274 nan 8.310 nan 0.000 0.514 186 K N 1.109 121.508 120.400 -0.002 0.000 2.486 186 K HA 0.153 4.473 4.320 -0.001 0.000 0.194 186 K C 1.514 178.127 176.600 0.021 0.000 1.033 186 K CA 1.196 57.487 56.287 0.007 0.000 1.004 186 K CB -0.816 31.684 32.500 0.000 0.000 0.798 186 K HN 0.566 nan 8.250 nan 0.000 0.495 187 L N 0.557 121.792 121.223 0.020 0.000 2.168 187 L HA 0.234 4.574 4.340 -0.001 0.000 0.203 187 L C 0.491 177.413 176.870 0.086 0.000 1.078 187 L CA 0.894 55.752 54.840 0.030 0.000 0.780 187 L CB 0.151 42.205 42.059 -0.008 0.000 0.939 187 L HN 0.436 nan 8.230 nan 0.000 0.451 188 E N 0.512 120.783 120.200 0.118 0.000 2.373 188 E HA 0.180 4.529 4.350 -0.001 0.000 0.267 188 E C -0.713 176.040 176.600 0.254 0.000 1.032 188 E CA -0.363 56.191 56.400 0.257 0.000 0.889 188 E CB 1.047 30.928 29.700 0.302 0.000 0.984 188 E HN 0.158 nan 8.360 nan 0.000 0.425 189 L N 3.432 124.888 121.223 0.388 0.000 2.395 189 L HA 0.177 4.516 4.340 -0.001 0.000 0.269 189 L C -0.606 176.427 176.870 0.272 0.000 1.133 189 L CA -0.008 55.008 54.840 0.294 0.000 0.812 189 L CB 0.650 42.903 42.059 0.323 0.000 1.125 189 L HN 0.402 nan 8.230 nan 0.000 0.452 190 N N 4.670 123.441 118.700 0.118 0.000 2.372 190 N HA 0.669 5.408 4.740 -0.001 0.000 0.285 190 N C -1.118 174.418 175.510 0.044 0.000 1.008 190 N CA 0.203 53.282 53.050 0.048 0.000 0.880 190 N CB 1.517 39.989 38.487 -0.024 0.000 1.239 190 N HN 0.509 nan 8.380 nan 0.000 0.484 191 F N -1.051 118.938 119.950 0.064 0.000 2.608 191 F HA 0.753 5.279 4.527 -0.001 0.000 0.309 191 F C 0.284 176.104 175.800 0.032 0.000 1.103 191 F CA -1.308 56.703 58.000 0.018 0.000 0.954 191 F CB 0.331 39.300 39.000 -0.051 0.000 1.267 191 F HN 0.479 nan 8.300 nan 0.000 0.444 192 K N 1.522 121.927 120.400 0.010 0.000 2.118 192 K HA 0.878 5.197 4.320 -0.001 0.000 0.264 192 K C 0.422 177.032 176.600 0.017 0.000 1.000 192 K CA -0.171 56.125 56.287 0.015 0.000 0.929 192 K CB 0.832 33.335 32.500 0.005 0.000 1.021 192 K HN 2.669 nan 8.250 nan 0.000 0.463 193 A N 0.080 122.917 122.820 0.029 0.000 2.561 193 A HA 0.462 4.781 4.320 -0.001 0.000 0.234 193 A C 1.864 179.456 177.584 0.013 0.000 1.055 193 A CA 1.316 53.372 52.037 0.031 0.000 0.756 193 A CB -0.897 18.130 19.000 0.045 0.000 0.986 193 A HN 2.496 nan 8.150 nan 0.000 0.505 194 G N 1.247 110.051 108.800 0.007 0.000 2.363 194 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.238 194 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.238 194 G C 0.231 175.126 174.900 -0.009 0.000 1.062 194 G CA 0.407 45.507 45.100 -0.001 0.000 0.629 194 G HN 0.930 nan 8.290 nan 0.000 0.514 195 D N 0.513 120.905 120.400 -0.013 0.000 2.515 195 D HA 0.250 4.889 4.640 -0.001 0.000 0.232 195 D C 0.449 176.730 176.300 -0.031 0.000 1.157 195 D CA 0.749 54.736 54.000 -0.023 0.000 0.871 195 D CB 1.380 42.161 40.800 -0.032 0.000 1.200 195 D HN 0.157 nan 8.370 nan 0.000 0.466 196 V N 3.224 123.122 119.914 -0.026 0.000 2.270 196 V HA 0.226 4.346 4.120 -0.001 0.000 0.263 196 V C 0.921 176.998 176.094 -0.028 0.000 1.066 196 V CA -0.430 61.856 62.300 -0.022 0.000 0.857 196 V CB 0.552 32.369 31.823 -0.009 0.000 1.099 196 V HN 0.439 nan 8.190 nan 0.000 0.476 197 I N 3.206 123.745 120.570 -0.053 0.000 2.396 197 I HA 0.748 4.917 4.170 -0.001 0.000 0.289 197 I C 0.347 176.472 176.117 0.012 0.000 1.056 197 I CA -0.345 60.919 61.300 -0.060 0.000 1.365 197 I CB 0.276 38.152 38.000 -0.205 0.000 1.407 197 I HN 0.676 nan 8.210 nan 0.000 0.509 198 F N 6.435 126.405 119.950 0.034 0.000 2.444 198 F HA 0.697 5.224 4.527 -0.001 0.000 0.360 198 F C 0.250 176.110 175.800 0.100 0.000 1.106 198 F CA -1.055 56.978 58.000 0.054 0.000 1.170 198 F CB -0.419 38.605 39.000 0.039 0.000 1.113 198 F HN 0.782 nan 8.300 nan 0.000 0.521 199 L N 3.163 124.454 121.223 0.112 0.000 2.452 199 L HA 0.451 4.790 4.340 -0.001 0.000 0.267 199 L C 0.998 177.916 176.870 0.080 0.000 1.188 199 L CA 0.201 55.120 54.840 0.133 0.000 0.821 199 L CB 0.418 42.536 42.059 0.098 0.000 1.102 199 L HN 0.846 nan 8.230 nan 0.000 0.470 200 L N 0.229 121.492 121.223 0.066 0.000 2.638 200 L HA 0.299 4.639 4.340 -0.001 0.000 0.195 200 L C 0.394 177.272 176.870 0.013 0.000 1.065 200 L CA 0.280 55.143 54.840 0.039 0.000 0.859 200 L CB 0.573 42.660 42.059 0.046 0.000 1.269 200 L HN 0.850 nan 8.230 nan 0.000 0.484 201 S N -0.839 114.857 115.700 -0.007 0.000 2.543 201 S HA 0.693 5.163 4.470 -0.001 0.000 0.274 201 S C -0.544 174.018 174.600 -0.063 0.000 1.149 201 S CA -0.748 57.436 58.200 -0.028 0.000 0.866 201 S CB 1.743 64.930 63.200 -0.021 0.000 1.111 201 S HN 0.186 nan 8.310 nan 0.000 0.457 202 R N 1.239 121.701 120.500 -0.063 0.000 2.531 202 R HA 0.777 5.116 4.340 -0.001 0.000 0.273 202 R C 0.677 176.938 176.300 -0.065 0.000 1.070 202 R CA -0.312 55.739 56.100 -0.082 0.000 1.112 202 R CB -0.556 29.704 30.300 -0.067 0.000 1.049 202 R HN 0.710 nan 8.270 nan 0.000 0.508 203 I N 0.114 120.651 120.570 -0.056 0.000 2.685 203 I HA 0.088 4.257 4.170 -0.001 0.000 0.251 203 I C 0.414 176.511 176.117 -0.033 0.000 1.102 203 I CA 1.548 62.823 61.300 -0.042 0.000 1.442 203 I CB -0.533 37.449 38.000 -0.030 0.000 1.194 203 I HN 0.962 nan 8.210 nan 0.000 0.448 204 N N -0.595 118.105 118.700 0.001 0.000 3.633 204 N HA 0.206 4.945 4.740 -0.001 0.000 0.344 204 N C 0.701 176.217 175.510 0.010 0.000 1.627 204 N CA 0.281 53.331 53.050 0.000 0.000 0.754 204 N CB 0.216 38.710 38.487 0.013 0.000 2.450 204 N HN -0.201 nan 8.380 nan 0.000 0.592 205 K N -0.679 119.732 120.400 0.018 0.000 2.057 205 K HA -0.015 4.305 4.320 -0.001 0.000 0.206 205 K C 0.745 177.349 176.600 0.006 0.000 1.050 205 K CA 2.094 58.384 56.287 0.006 0.000 0.935 205 K CB -1.174 31.331 32.500 0.007 0.000 0.715 205 K HN 0.686 nan 8.250 nan 0.000 0.439 206 D N -2.831 117.603 120.400 0.056 0.000 2.431 206 D HA 0.122 4.761 4.640 -0.001 0.000 0.213 206 D C -0.926 175.240 176.300 -0.222 0.000 1.130 206 D CA -0.146 53.830 54.000 -0.040 0.000 0.834 206 D CB 0.284 41.079 40.800 -0.008 0.000 0.985 206 D HN 0.510 nan 8.370 nan 0.000 0.504 207 W N 0.959 122.163 121.300 -0.160 0.000 2.839 207 W HA 0.558 5.217 4.660 -0.001 0.000 0.334 207 W C -0.136 176.184 176.519 -0.332 0.000 1.064 207 W CA -0.535 56.661 57.345 -0.249 0.000 1.236 207 W CB 1.054 30.392 29.460 -0.204 0.000 1.405 207 W HN -0.248 nan 8.180 nan 0.000 0.478 208 L N 1.647 122.619 121.223 -0.419 0.000 2.341 208 L HA 0.842 5.182 4.340 -0.001 0.000 0.267 208 L C -0.284 176.051 176.870 -0.891 0.000 1.009 208 L CA -1.283 53.225 54.840 -0.554 0.000 0.819 208 L CB 1.659 43.392 42.059 -0.544 0.000 1.323 208 L HN 0.522 nan 8.230 nan 0.000 0.425 209 E N 0.969 120.902 120.200 -0.445 0.000 2.214 209 E HA 0.812 5.162 4.350 -0.001 0.000 0.274 209 E C -0.073 176.528 176.600 0.001 0.000 0.977 209 E CA 0.289 56.556 56.400 -0.220 0.000 0.827 209 E CB 2.065 31.732 29.700 -0.056 0.000 1.130 209 E HN 1.254 nan 8.360 nan 0.000 0.394 210 G N 0.769 109.786 108.800 0.362 0.000 2.706 210 G HA2 0.654 4.613 3.960 -0.001 0.000 0.307 210 G HA3 0.654 4.613 3.960 -0.001 0.000 0.307 210 G C -1.084 173.971 174.900 0.259 0.000 1.307 210 G CA 0.114 45.454 45.100 0.399 0.000 0.790 210 G HN 0.743 nan 8.290 nan 0.000 0.503 211 T N -2.565 112.085 114.554 0.160 0.000 2.901 211 T HA 1.087 5.437 4.350 -0.001 0.000 0.293 211 T C -0.370 174.351 174.700 0.034 0.000 1.084 211 T CA 0.061 62.213 62.100 0.087 0.000 1.008 211 T CB 1.680 70.587 68.868 0.064 0.000 1.170 211 T HN 2.407 nan 8.240 nan 0.000 0.509 212 V N 0.389 120.314 119.914 0.018 0.000 2.852 212 V HA 0.601 4.721 4.120 -0.001 0.000 0.256 212 V C -0.182 175.913 176.094 0.001 0.000 1.816 212 V CA -0.876 61.420 62.300 -0.006 0.000 0.898 212 V CB 0.839 32.635 31.823 -0.046 0.000 1.373 212 V HN 1.167 nan 8.190 nan 0.000 0.447 213 R N 3.095 123.594 120.500 -0.001 0.000 2.800 213 R HA -0.081 4.258 4.340 -0.001 0.000 0.246 213 R C 1.098 177.403 176.300 0.008 0.000 0.855 213 R CA 1.220 57.321 56.100 0.002 0.000 0.631 213 R CB -1.201 29.098 30.300 -0.002 0.000 1.386 213 R HN 2.803 nan 8.270 nan 0.000 0.519 214 G N -0.494 108.312 108.800 0.010 0.000 2.421 214 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.300 214 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.300 214 G C 0.155 175.066 174.900 0.018 0.000 0.974 214 G CA 0.633 45.741 45.100 0.013 0.000 1.062 214 G HN 1.146 nan 8.290 nan 0.000 0.514 215 A N -2.116 120.719 122.820 0.026 0.000 2.544 215 A HA 1.161 5.480 4.320 -0.001 0.000 0.291 215 A C -0.087 177.529 177.584 0.054 0.000 1.055 215 A CA 0.440 52.499 52.037 0.036 0.000 0.651 215 A CB 0.493 19.514 19.000 0.034 0.000 1.296 215 A HN 2.207 nan 8.150 nan 0.000 0.431 216 T N -1.027 113.568 114.554 0.069 0.000 2.864 216 T HA 1.059 5.408 4.350 -0.001 0.000 0.299 216 T C 0.226 175.000 174.700 0.123 0.000 1.166 216 T CA -0.168 61.992 62.100 0.100 0.000 1.007 216 T CB 1.726 70.642 68.868 0.081 0.000 1.219 216 T HN 2.602 nan 8.240 nan 0.000 0.506 217 G N -0.200 108.708 108.800 0.179 0.000 2.313 217 G HA2 0.564 4.524 3.960 -0.001 0.000 0.296 217 G HA3 0.564 4.524 3.960 -0.001 0.000 0.296 217 G C -0.564 174.499 174.900 0.271 0.000 1.356 217 G CA -0.061 45.152 45.100 0.188 0.000 0.833 217 G HN 1.504 nan 8.290 nan 0.000 0.552 218 I N -1.587 119.124 120.570 0.235 0.000 3.432 218 I HA 0.961 5.130 4.170 -0.001 0.000 0.291 218 I C -0.052 176.351 176.117 0.477 0.000 1.127 218 I CA -0.882 60.546 61.300 0.213 0.000 0.962 218 I CB 1.351 39.453 38.000 0.169 0.000 1.550 218 I HN 1.256 nan 8.210 nan 0.000 0.736 219 F N -1.837 118.309 119.950 0.326 0.000 2.780 219 F HA 0.493 5.019 4.527 -0.001 0.000 0.320 219 F C -3.249 172.074 175.800 -0.795 0.000 1.118 219 F CA -1.769 56.081 58.000 -0.251 0.000 0.964 219 F CB -0.089 38.676 39.000 -0.391 0.000 1.249 219 F HN 0.350 nan 8.300 nan 0.000 0.455 220 P HA 0.303 nan 4.420 nan 0.000 0.275 220 P C 0.619 177.572 177.300 -0.578 0.000 1.228 220 P CA 0.223 62.449 63.100 -1.457 0.000 0.786 220 P CB 1.260 32.020 31.700 -1.567 0.000 0.927 221 L N 2.460 123.425 121.223 -0.431 0.000 2.179 221 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 221 L C 2.659 179.495 176.870 -0.057 0.000 1.096 221 L CA 2.269 57.016 54.840 -0.157 0.000 0.779 221 L CB -2.361 39.616 42.059 -0.137 0.000 0.922 221 L HN 0.597 nan 8.230 nan 0.000 0.443 222 S N -2.311 113.344 115.700 -0.075 0.000 2.537 222 S HA -0.119 4.350 4.470 -0.001 0.000 0.240 222 S C 1.884 176.631 174.600 0.244 0.000 0.981 222 S CA 1.460 59.701 58.200 0.069 0.000 0.948 222 S CB -0.879 62.372 63.200 0.085 0.000 0.759 222 S HN 0.720 nan 8.310 nan 0.000 0.531 223 F N 0.902 120.775 119.950 -0.128 0.000 2.505 223 F HA 0.444 4.970 4.527 -0.001 0.000 0.289 223 F C 1.494 177.268 175.800 -0.045 0.000 1.101 223 F CA 0.080 58.039 58.000 -0.068 0.000 1.446 223 F CB 0.371 39.243 39.000 -0.213 0.000 1.123 223 F HN 0.225 nan 8.300 nan 0.000 0.564 224 V N 0.789 120.783 119.914 0.132 0.000 3.109 224 V HA 0.749 4.868 4.120 -0.001 0.000 0.317 224 V C -0.187 175.938 176.094 0.051 0.000 1.074 224 V CA -0.475 61.867 62.300 0.071 0.000 1.033 224 V CB 0.727 32.608 31.823 0.097 0.000 1.111 224 V HN -0.015 nan 8.190 nan 0.000 0.458 225 K N 0.987 121.407 120.400 0.032 0.000 2.267 225 K HA 1.060 5.380 4.320 -0.001 0.000 0.246 225 K C -0.659 175.956 176.600 0.025 0.000 0.954 225 K CA 0.140 56.438 56.287 0.020 0.000 0.824 225 K CB 1.379 33.883 32.500 0.007 0.000 1.167 225 K HN 2.638 nan 8.250 nan 0.000 0.431 226 I N -1.988 118.594 120.570 0.019 0.000 3.181 226 I HA 0.861 5.030 4.170 -0.001 0.000 0.311 226 I C -0.727 175.399 176.117 0.014 0.000 1.287 226 I CA -0.436 60.877 61.300 0.022 0.000 0.958 226 I CB 1.084 39.104 38.000 0.034 0.000 1.294 226 I HN 1.750 nan 8.210 nan 0.000 0.467 227 L N 2.351 123.583 121.223 0.016 0.000 2.470 227 L HA 0.754 5.093 4.340 -0.001 0.000 0.253 227 L C 0.212 177.091 176.870 0.014 0.000 1.163 227 L CA -1.071 53.775 54.840 0.011 0.000 0.932 227 L CB -0.321 41.744 42.059 0.010 0.000 1.213 227 L HN 0.884 nan 8.230 nan 0.000 0.485 228 K N 0.817 121.223 120.400 0.010 0.000 2.393 228 K HA 0.162 4.481 4.320 -0.001 0.000 0.264 228 K C -0.119 176.485 176.600 0.007 0.000 0.979 228 K CA 0.841 57.133 56.287 0.008 0.000 0.893 228 K CB 0.597 33.098 32.500 0.001 0.000 0.967 228 K HN 0.909 nan 8.250 nan 0.000 0.521 229 D N -0.830 119.573 120.400 0.005 0.000 2.398 229 D HA 0.205 4.844 4.640 -0.001 0.000 0.247 229 D C 0.355 176.655 176.300 -0.000 0.000 1.227 229 D CA -0.237 53.766 54.000 0.004 0.000 0.980 229 D CB 0.194 40.996 40.800 0.003 0.000 1.106 229 D HN 0.394 nan 8.370 nan 0.000 0.493 230 F N -0.011 119.939 119.950 -0.000 0.000 2.440 230 F HA 0.418 4.945 4.527 -0.001 0.000 0.323 230 F C -1.001 174.796 175.800 -0.005 0.000 1.192 230 F CA -1.521 56.477 58.000 -0.003 0.000 1.252 230 F CB -1.270 37.729 39.000 -0.002 0.000 1.214 230 F HN 0.416 nan 8.300 nan 0.000 0.578 236 P HA 0.844 nan 4.420 nan 0.000 0.279 236 P C -0.058 177.232 177.300 -0.016 0.000 1.282 236 P CA -0.081 63.042 63.100 0.040 0.000 0.788 236 P CB 1.754 33.472 31.700 0.030 0.000 1.139 237 T N -1.067 113.477 114.554 -0.017 0.000 2.637 237 T HA 0.305 4.655 4.350 -0.001 0.000 0.303 237 T C -1.532 173.027 174.700 -0.235 0.000 1.288 237 T CA -0.718 61.269 62.100 -0.189 0.000 1.040 237 T CB 0.780 69.433 68.868 -0.357 0.000 1.644 237 T HN 0.447 nan 8.240 nan 0.000 0.480 238 N N 0.765 119.221 118.700 -0.407 0.000 2.372 238 N HA 0.468 5.208 4.740 -0.001 0.000 0.291 238 N C -1.713 173.499 175.510 -0.498 0.000 1.024 238 N CA -0.326 52.490 53.050 -0.390 0.000 0.873 238 N CB 1.024 39.231 38.487 -0.466 0.000 1.206 238 N HN 0.525 nan 8.380 nan 0.000 0.486 239 W N 2.426 123.631 121.300 -0.158 0.000 2.376 239 W HA 0.437 5.097 4.660 -0.001 0.000 0.312 239 W C -0.084 176.446 176.519 0.018 0.000 1.060 239 W CA -0.770 56.538 57.345 -0.062 0.000 1.221 239 W CB 0.713 30.129 29.460 -0.074 0.000 1.281 239 W HN 0.237 nan 8.180 nan 0.000 0.456 240 L N 5.292 126.669 121.223 0.258 0.000 2.295 240 L HA 0.621 4.960 4.340 -0.001 0.000 0.285 240 L C 0.110 177.025 176.870 0.074 0.000 1.035 240 L CA -1.116 53.828 54.840 0.173 0.000 0.806 240 L CB 0.719 42.805 42.059 0.046 0.000 1.214 240 L HN 0.555 nan 8.230 nan 0.000 0.426 241 R N 4.566 125.047 120.500 -0.032 0.000 2.393 241 R HA 0.751 5.090 4.340 -0.001 0.000 0.310 241 R C -1.208 174.961 176.300 -0.219 0.000 0.968 241 R CA -0.553 55.483 56.100 -0.107 0.000 0.867 241 R CB 0.863 31.059 30.300 -0.173 0.000 1.124 241 R HN 0.687 nan 8.270 nan 0.000 0.450 242 C N 2.014 121.207 119.300 -0.179 0.000 2.407 242 C HA 0.610 5.069 4.460 -0.001 0.000 0.366 242 C C -1.135 173.669 174.990 -0.309 0.000 1.213 242 C CA -0.722 58.211 59.018 -0.142 0.000 2.011 242 C CB 0.670 28.498 27.740 0.147 0.000 2.306 242 C HN 0.777 nan 8.230 nan 0.000 0.527 243 Y N -0.178 120.149 120.300 0.046 0.000 2.331 243 Y HA 0.407 4.956 4.550 -0.001 0.000 0.326 243 Y C -0.524 175.541 175.900 0.275 0.000 1.020 243 Y CA -0.642 57.508 58.100 0.083 0.000 1.136 243 Y CB 0.818 39.207 38.460 -0.119 0.000 1.157 243 Y HN 0.733 nan 8.280 nan 0.000 0.444 244 Y N 3.323 123.831 120.300 0.347 0.000 2.331 244 Y HA 0.657 5.206 4.550 -0.001 0.000 0.338 244 Y C -0.940 175.085 175.900 0.209 0.000 0.976 244 Y CA -0.904 57.390 58.100 0.323 0.000 1.137 244 Y CB 0.513 39.160 38.460 0.311 0.000 1.172 244 Y HN 0.703 nan 8.280 nan 0.000 0.478 245 Y N 4.736 125.396 120.300 0.599 0.000 2.377 245 Y HA 0.502 5.052 4.550 -0.001 0.000 0.339 245 Y C -0.323 175.703 175.900 0.209 0.000 1.011 245 Y CA -0.859 57.410 58.100 0.281 0.000 1.093 245 Y CB 1.480 40.070 38.460 0.217 0.000 1.201 245 Y HN 0.816 nan 8.280 nan 0.000 0.455 246 E N 1.320 121.545 120.200 0.042 0.000 3.018 246 E HA 0.104 4.454 4.350 -0.001 0.000 0.293 246 E C 1.912 178.529 176.600 0.027 0.000 0.886 246 E CA 0.896 57.300 56.400 0.006 0.000 1.132 246 E CB -0.200 29.432 29.700 -0.113 0.000 2.610 246 E HN 0.904 nan 8.360 nan 0.000 0.572 247 D N 0.000 120.401 120.400 0.001 0.000 2.081 247 D HA -0.122 4.517 4.640 -0.001 0.000 0.194 247 D C 1.719 178.029 176.300 0.016 0.000 0.986 247 D CA 3.105 57.109 54.000 0.007 0.000 0.837 247 D CB -0.959 39.838 40.800 -0.005 0.000 0.985 247 D HN 0.412 nan 8.370 nan 0.000 0.448 248 T N -1.627 112.933 114.554 0.010 0.000 3.176 248 T HA 0.439 4.789 4.350 -0.001 0.000 0.259 248 T C 1.216 175.928 174.700 0.020 0.000 0.978 248 T CA -0.105 62.005 62.100 0.016 0.000 1.050 248 T CB -0.036 68.836 68.868 0.007 0.000 1.136 248 T HN 0.392 nan 8.240 nan 0.000 0.465 249 I N 2.852 123.425 120.570 0.005 0.000 3.115 249 I HA 0.265 4.435 4.170 -0.001 0.000 0.315 249 I C 0.858 176.982 176.117 0.012 0.000 1.211 249 I CA 0.557 61.856 61.300 -0.002 0.000 1.453 249 I CB 0.471 38.455 38.000 -0.027 0.000 1.307 249 I HN 0.586 nan 8.210 nan 0.000 0.568 250 S N 3.473 119.191 115.700 0.029 0.000 2.548 250 S HA 0.812 5.281 4.470 -0.001 0.000 0.286 250 S C -0.148 174.501 174.600 0.082 0.000 1.098 250 S CA -0.260 57.991 58.200 0.085 0.000 0.930 250 S CB 1.652 64.936 63.200 0.141 0.000 1.070 250 S HN 0.760 nan 8.310 nan 0.000 0.480 251 T N -0.353 114.275 114.554 0.123 0.000 2.823 251 T HA 0.793 5.142 4.350 -0.001 0.000 0.279 251 T C -0.002 174.811 174.700 0.187 0.000 0.998 251 T CA -0.049 62.105 62.100 0.091 0.000 0.994 251 T CB 0.340 69.200 68.868 -0.014 0.000 0.960 251 T HN 1.961 nan 8.240 nan 0.000 0.448 252 I N 1.620 122.266 120.570 0.127 0.000 2.442 252 I HA 0.860 5.029 4.170 -0.001 0.000 0.279 252 I C 0.347 176.457 176.117 -0.013 0.000 1.081 252 I CA -1.065 60.284 61.300 0.082 0.000 1.197 252 I CB -0.606 37.486 38.000 0.154 0.000 1.394 252 I HN 1.092 nan 8.210 nan 0.000 0.488 253 K N 2.452 122.843 120.400 -0.014 0.000 2.156 253 K HA 0.786 5.105 4.320 -0.001 0.000 0.254 253 K C -0.990 175.631 176.600 0.034 0.000 0.950 253 K CA -0.566 55.721 56.287 0.000 0.000 0.849 253 K CB 1.021 33.509 32.500 -0.020 0.000 1.100 253 K HN 0.766 nan 8.250 nan 0.000 0.434 254 D N 0.593 121.042 120.400 0.083 0.000 2.453 254 D HA 0.458 5.097 4.640 -0.001 0.000 0.238 254 D C 0.029 176.557 176.300 0.380 0.000 1.088 254 D CA 0.045 54.156 54.000 0.186 0.000 0.854 254 D CB 0.945 41.829 40.800 0.140 0.000 1.076 254 D HN 0.775 nan 8.370 nan 0.000 0.533 255 I N 0.505 121.230 120.570 0.258 0.000 2.638 255 I HA 0.684 4.853 4.170 -0.001 0.000 0.286 255 I C 0.654 176.747 176.117 -0.040 0.000 1.088 255 I CA -0.953 60.438 61.300 0.152 0.000 1.397 255 I CB 0.673 38.739 38.000 0.109 0.000 1.414 255 I HN 0.551 nan 8.210 nan 0.000 0.566 256 A N 4.963 127.552 122.820 -0.384 0.000 2.280 256 A HA 0.809 5.128 4.320 -0.001 0.000 0.320 256 A C -0.137 177.137 177.584 -0.518 0.000 1.366 256 A CA 0.160 51.654 52.037 -0.904 0.000 0.938 256 A CB -0.049 18.103 19.000 -1.413 0.000 1.157 256 A HN 2.613 nan 8.150 nan 0.000 0.536 257 V N 1.797 121.447 119.914 -0.441 0.000 2.483 257 V HA 0.779 4.898 4.120 -0.001 0.000 0.295 257 V C 0.825 176.692 176.094 -0.378 0.000 1.035 257 V CA 0.120 62.184 62.300 -0.394 0.000 0.896 257 V CB 1.012 32.543 31.823 -0.487 0.000 0.986 257 V HN 1.073 nan 8.190 nan 0.000 0.447 258 E N 3.051 123.054 120.200 -0.329 0.000 2.107 258 E HA 0.202 4.551 4.350 -0.001 0.000 0.191 258 E C 1.185 177.693 176.600 -0.154 0.000 0.982 258 E CA 1.509 57.770 56.400 -0.231 0.000 0.809 258 E CB -0.869 28.706 29.700 -0.209 0.000 0.756 258 E HN 1.962 nan 8.360 nan 0.000 0.459 259 E N 1.348 121.412 120.200 -0.227 0.000 2.680 259 E HA 0.096 4.445 4.350 -0.001 0.000 0.278 259 E C 0.055 176.581 176.600 -0.123 0.000 1.018 259 E CA 0.438 56.743 56.400 -0.158 0.000 0.991 259 E CB -0.347 29.146 29.700 -0.345 0.000 1.006 259 E HN 0.582 nan 8.360 nan 0.000 0.464 260 D N 0.464 120.701 120.400 -0.273 0.000 2.390 260 D HA 0.072 4.711 4.640 -0.001 0.000 0.249 260 D C 1.028 177.303 176.300 -0.042 0.000 1.144 260 D CA -0.040 53.714 54.000 -0.411 0.000 0.880 260 D CB 0.694 40.960 40.800 -0.891 0.000 1.182 260 D HN 0.497 nan 8.370 nan 0.000 0.451 261 L N 2.970 124.101 121.223 -0.154 0.000 2.556 261 L HA -0.162 4.177 4.340 -0.001 0.000 0.230 261 L C 1.874 178.840 176.870 0.161 0.000 1.163 261 L CA 1.757 56.458 54.840 -0.231 0.000 0.819 261 L CB -0.307 41.568 42.059 -0.308 0.000 0.939 261 L HN 0.630 nan 8.230 nan 0.000 0.452 262 S N -2.148 113.648 115.700 0.161 0.000 2.520 262 S HA 0.089 4.558 4.470 -0.001 0.000 0.219 262 S C 1.115 175.838 174.600 0.204 0.000 1.028 262 S CA 0.401 58.711 58.200 0.182 0.000 0.921 262 S CB 0.066 63.316 63.200 0.083 0.000 0.844 262 S HN 0.278 nan 8.310 nan 0.000 0.495 263 S N 1.042 116.869 115.700 0.211 0.000 2.614 263 S HA 0.363 4.832 4.470 -0.001 0.000 0.251 263 S C -0.092 174.617 174.600 0.182 0.000 1.388 263 S CA 0.630 58.937 58.200 0.178 0.000 0.973 263 S CB 0.278 63.607 63.200 0.216 0.000 0.926 263 S HN 0.375 nan 8.310 nan 0.000 0.580 264 T N 3.651 118.246 114.554 0.067 0.000 3.031 264 T HA 0.535 4.884 4.350 -0.001 0.000 0.305 264 T C -2.655 171.956 174.700 -0.149 0.000 0.985 264 T CA -0.735 61.312 62.100 -0.088 0.000 1.008 264 T CB 1.683 70.479 68.868 -0.119 0.000 1.005 264 T HN 0.637 nan 8.240 nan 0.000 0.444 265 P HA 0.704 nan 4.420 nan 0.000 0.287 265 P C -0.758 176.354 177.300 -0.314 0.000 1.270 265 P CA -0.675 62.192 63.100 -0.388 0.000 0.844 265 P CB 0.835 31.986 31.700 -0.916 0.000 1.068 266 L N 2.065 123.165 121.223 -0.205 0.000 2.305 266 L HA 0.531 4.870 4.340 -0.001 0.000 0.281 266 L C 2.404 179.174 176.870 -0.166 0.000 1.085 266 L CA -0.215 54.531 54.840 -0.157 0.000 0.813 266 L CB -0.704 41.303 42.059 -0.088 0.000 1.157 266 L HN 0.606 nan 8.230 nan 0.000 0.436 267 L N 3.573 124.699 121.223 -0.163 0.000 2.082 267 L HA -0.258 4.081 4.340 -0.001 0.000 0.223 267 L C 2.971 179.779 176.870 -0.104 0.000 1.086 267 L CA 4.365 59.121 54.840 -0.140 0.000 0.793 267 L CB -2.289 39.706 42.059 -0.107 0.000 0.896 267 L HN 1.501 nan 8.230 nan 0.000 0.441 268 K N -0.946 119.409 120.400 -0.076 0.000 2.228 268 K HA -0.290 4.029 4.320 -0.001 0.000 0.205 268 K C 1.957 178.534 176.600 -0.037 0.000 1.045 268 K CA 1.958 58.217 56.287 -0.047 0.000 0.931 268 K CB -1.149 31.332 32.500 -0.032 0.000 0.727 268 K HN 0.885 nan 8.250 nan 0.000 0.458 269 D N 0.203 120.570 120.400 -0.056 0.000 2.113 269 D HA 0.023 4.663 4.640 -0.001 0.000 0.206 269 D C 2.152 178.429 176.300 -0.038 0.000 0.979 269 D CA 1.087 55.074 54.000 -0.022 0.000 0.862 269 D CB -0.233 40.542 40.800 -0.042 0.000 1.013 269 D HN 0.329 nan 8.370 nan 0.000 0.455 270 L N 0.657 121.800 121.223 -0.132 0.000 2.064 270 L HA -0.244 4.095 4.340 -0.001 0.000 0.216 270 L C 2.615 179.437 176.870 -0.080 0.000 1.077 270 L CA 0.723 55.494 54.840 -0.116 0.000 0.766 270 L CB -0.416 41.543 42.059 -0.167 0.000 0.890 270 L HN 0.063 nan 8.230 nan 0.000 0.435 271 L N -0.017 121.157 121.223 -0.082 0.000 1.976 271 L HA -0.256 4.083 4.340 -0.001 0.000 0.209 271 L C 2.637 179.470 176.870 -0.062 0.000 1.071 271 L CA 1.933 56.724 54.840 -0.082 0.000 0.746 271 L CB -0.561 41.459 42.059 -0.066 0.000 0.890 271 L HN 0.260 nan 8.230 nan 0.000 0.432 272 E N -0.884 119.299 120.200 -0.028 0.000 2.219 272 E HA -0.282 4.068 4.350 -0.001 0.000 0.198 272 E C 2.107 178.710 176.600 0.005 0.000 0.998 272 E CA 1.296 57.694 56.400 -0.004 0.000 0.818 272 E CB -0.100 29.612 29.700 0.020 0.000 0.741 272 E HN 0.370 nan 8.360 nan 0.000 0.477 273 L N 0.799 122.028 121.223 0.010 0.000 1.961 273 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 273 L C 2.695 179.549 176.870 -0.027 0.000 1.075 273 L CA 2.823 57.682 54.840 0.031 0.000 0.749 273 L CB -1.295 40.815 42.059 0.084 0.000 0.890 273 L HN 0.275 nan 8.230 nan 0.000 0.433 274 T N -2.195 112.275 114.554 -0.139 0.000 2.778 274 T HA -0.234 4.116 4.350 -0.001 0.000 0.269 274 T C 2.099 176.640 174.700 -0.265 0.000 1.050 274 T CA 1.939 63.810 62.100 -0.381 0.000 1.137 274 T CB -0.988 67.527 68.868 -0.588 0.000 0.860 274 T HN 0.488 nan 8.240 nan 0.000 0.468 275 R N 1.358 121.783 120.500 -0.126 0.000 2.115 275 R HA 0.246 4.585 4.340 -0.001 0.000 0.230 275 R C 2.854 179.174 176.300 0.033 0.000 1.111 275 R CA 1.915 57.988 56.100 -0.045 0.000 0.976 275 R CB -1.791 28.490 30.300 -0.032 0.000 0.870 275 R HN 0.786 nan 8.270 nan 0.000 0.445 276 R N -0.172 120.353 120.500 0.042 0.000 2.093 276 R HA 0.115 4.455 4.340 -0.001 0.000 0.224 276 R C 2.444 178.818 176.300 0.123 0.000 1.101 276 R CA 1.895 58.037 56.100 0.070 0.000 0.979 276 R CB -1.366 28.965 30.300 0.051 0.000 0.877 276 R HN 0.760 nan 8.270 nan 0.000 0.441 277 E N -0.602 119.719 120.200 0.201 0.000 2.250 277 E HA 0.194 4.544 4.350 -0.001 0.000 0.192 277 E C 1.449 178.308 176.600 0.431 0.000 0.986 277 E CA 0.785 57.369 56.400 0.306 0.000 0.849 277 E CB -0.087 29.839 29.700 0.378 0.000 0.797 277 E HN 0.650 nan 8.360 nan 0.000 0.482 278 F N -0.414 119.547 119.950 0.018 0.000 2.695 278 F HA 0.385 4.911 4.527 -0.001 0.000 0.303 278 F C 2.268 178.102 175.800 0.058 0.000 1.091 278 F CA 0.299 58.324 58.000 0.041 0.000 1.300 278 F CB 0.228 39.170 39.000 -0.097 0.000 1.071 278 F HN 0.357 nan 8.300 nan 0.000 0.578 279 Q N -0.270 119.661 119.800 0.217 0.000 2.461 279 Q HA -0.158 4.181 4.340 -0.001 0.000 0.264 279 Q C 0.494 176.563 176.000 0.116 0.000 1.085 279 Q CA 1.707 57.590 55.803 0.134 0.000 1.006 279 Q CB -2.905 25.899 28.738 0.110 0.000 1.437 279 Q HN 0.767 nan 8.270 nan 0.000 0.514 280 R N -1.078 119.489 120.500 0.112 0.000 2.888 280 R HA 0.812 5.151 4.340 -0.001 0.000 0.264 280 R C 0.637 176.956 176.300 0.032 0.000 1.045 280 R CA 0.217 56.366 56.100 0.080 0.000 0.962 280 R CB 0.720 31.088 30.300 0.114 0.000 1.210 280 R HN 0.527 nan 8.270 nan 0.000 0.479 281 E N -0.484 119.731 120.200 0.025 0.000 2.391 281 E HA 0.098 4.448 4.350 -0.001 0.000 0.206 281 E C 0.287 176.886 176.600 -0.001 0.000 0.851 281 E CA 0.816 57.219 56.400 0.004 0.000 1.059 281 E CB 1.257 30.962 29.700 0.009 0.000 1.065 281 E HN 0.863 nan 8.360 nan 0.000 0.512 282 D N 1.960 122.369 120.400 0.016 0.000 3.032 282 D HA 0.283 4.922 4.640 -0.001 0.000 0.241 282 D C 0.102 176.411 176.300 0.016 0.000 1.196 282 D CA 0.067 54.078 54.000 0.018 0.000 0.927 282 D CB -0.984 39.836 40.800 0.032 0.000 1.129 282 D HN 0.073 nan 8.370 nan 0.000 0.458 283 I N -3.874 116.687 120.570 -0.016 0.000 2.957 283 I HA 0.876 5.045 4.170 -0.001 0.000 0.310 283 I C -0.098 175.994 176.117 -0.041 0.000 1.063 283 I CA -2.752 58.526 61.300 -0.037 0.000 1.033 283 I CB 1.954 39.882 38.000 -0.120 0.000 1.230 283 I HN 0.085 nan 8.210 nan 0.000 0.447 284 A N 4.110 126.912 122.820 -0.031 0.000 2.343 284 A HA 0.781 5.100 4.320 -0.001 0.000 0.308 284 A C -0.899 176.676 177.584 -0.014 0.000 1.092 284 A CA -0.613 51.413 52.037 -0.019 0.000 0.751 284 A CB 0.793 19.794 19.000 0.003 0.000 1.203 284 A HN 0.681 nan 8.150 nan 0.000 0.452 285 L N 1.535 122.747 121.223 -0.018 0.000 2.350 285 L HA 0.680 5.019 4.340 -0.001 0.000 0.275 285 L C 0.524 177.429 176.870 0.059 0.000 1.099 285 L CA 0.217 55.063 54.840 0.010 0.000 0.808 285 L CB 0.360 42.407 42.059 -0.019 0.000 1.149 285 L HN 1.032 nan 8.230 nan 0.000 0.442 286 N N 1.782 120.559 118.700 0.129 0.000 2.935 286 N HA 0.559 5.299 4.740 -0.001 0.000 0.248 286 N C -1.276 174.392 175.510 0.263 0.000 1.276 286 N CA -0.632 52.495 53.050 0.128 0.000 0.906 286 N CB 1.750 40.249 38.487 0.020 0.000 1.564 286 N HN 0.593 nan 8.380 nan 0.000 0.500 287 Y N -2.340 118.017 120.300 0.096 0.000 2.549 287 Y HA 0.934 5.483 4.550 -0.001 0.000 0.339 287 Y C 0.528 176.424 175.900 -0.008 0.000 1.053 287 Y CA -0.923 57.279 58.100 0.169 0.000 1.105 287 Y CB 0.557 39.113 38.460 0.160 0.000 1.258 287 Y HN 0.994 nan 8.280 nan 0.000 0.478 288 R N 0.049 120.570 120.500 0.035 0.000 2.549 288 R HA 0.777 5.117 4.340 -0.001 0.000 0.267 288 R C -0.716 175.614 176.300 0.049 0.000 1.045 288 R CA 0.179 56.199 56.100 -0.134 0.000 1.115 288 R CB -0.334 29.863 30.300 -0.173 0.000 1.121 288 R HN 1.376 nan 8.270 nan 0.000 0.543 294 L N -1.133 119.976 121.223 -0.191 0.000 2.479 294 L HA 1.030 5.369 4.340 -0.001 0.000 0.249 294 L C 1.159 177.854 176.870 -0.290 0.000 1.178 294 L CA 0.013 54.693 54.840 -0.266 0.000 0.811 294 L CB 0.196 42.118 42.059 -0.228 0.000 1.187 294 L HN 2.431 nan 8.230 nan 0.000 0.480 295 V N 0.236 119.908 119.914 -0.402 0.000 2.789 295 V HA 0.636 4.756 4.120 -0.001 0.000 0.300 295 V C -0.023 175.890 176.094 -0.301 0.000 1.184 295 V CA -1.195 60.874 62.300 -0.385 0.000 0.930 295 V CB 1.534 33.025 31.823 -0.553 0.000 1.041 295 V HN 0.952 nan 8.190 nan 0.000 0.430 296 R N 3.405 123.824 120.500 -0.135 0.000 2.543 296 R HA 0.709 5.049 4.340 -0.001 0.000 0.277 296 R C -0.096 176.209 176.300 0.009 0.000 1.074 296 R CA 0.133 56.205 56.100 -0.046 0.000 1.076 296 R CB 1.241 31.522 30.300 -0.032 0.000 0.993 296 R HN 1.428 nan 8.270 nan 0.000 0.459 297 L N 2.325 123.578 121.223 0.049 0.000 2.260 297 L HA 0.506 4.845 4.340 -0.001 0.000 0.289 297 L C 1.555 178.427 176.870 0.002 0.000 1.057 297 L CA -0.154 54.718 54.840 0.053 0.000 0.811 297 L CB -0.060 42.023 42.059 0.040 0.000 1.184 297 L HN 0.792 nan 8.230 nan 0.000 0.429 298 L N 1.729 122.949 121.223 -0.006 0.000 2.269 298 L HA 0.840 5.179 4.340 -0.001 0.000 0.200 298 L C 1.450 178.303 176.870 -0.029 0.000 1.069 298 L CA 1.531 56.360 54.840 -0.018 0.000 0.804 298 L CB -1.048 41.002 42.059 -0.014 0.000 0.987 298 L HN 1.459 nan 8.230 nan 0.000 0.468 299 S N -1.456 114.223 115.700 -0.036 0.000 2.704 299 S HA 0.508 4.978 4.470 -0.001 0.000 0.296 299 S C 0.698 175.256 174.600 -0.070 0.000 1.138 299 S CA 0.140 58.312 58.200 -0.047 0.000 0.875 299 S CB 0.501 63.679 63.200 -0.037 0.000 1.151 299 S HN 0.284 nan 8.310 nan 0.000 0.500 300 D N 0.822 121.175 120.400 -0.078 0.000 2.158 300 D HA -0.138 4.501 4.640 -0.001 0.000 0.197 300 D C 1.423 177.651 176.300 -0.119 0.000 0.995 300 D CA 1.624 55.559 54.000 -0.109 0.000 0.846 300 D CB -0.131 40.613 40.800 -0.093 0.000 0.941 300 D HN 0.778 nan 8.370 nan 0.000 0.456 301 E N 0.694 120.842 120.200 -0.087 0.000 2.097 301 E HA -0.198 4.151 4.350 -0.001 0.000 0.196 301 E C 1.604 178.145 176.600 -0.097 0.000 1.000 301 E CA 1.269 57.619 56.400 -0.083 0.000 0.804 301 E CB -0.125 29.542 29.700 -0.054 0.000 0.740 301 E HN 0.363 nan 8.360 nan 0.000 0.454 302 D N 0.925 121.277 120.400 -0.079 0.000 2.092 302 D HA -0.194 4.445 4.640 -0.001 0.000 0.193 302 D C 2.236 178.449 176.300 -0.146 0.000 0.994 302 D CA 1.712 55.680 54.000 -0.055 0.000 0.828 302 D CB -0.691 40.103 40.800 -0.010 0.000 0.963 302 D HN 0.237 nan 8.370 nan 0.000 0.450 303 V N 1.478 121.267 119.914 -0.208 0.000 2.250 303 V HA -0.288 3.831 4.120 -0.001 0.000 0.250 303 V C 2.382 178.191 176.094 -0.474 0.000 1.060 303 V CA 3.382 65.457 62.300 -0.375 0.000 1.030 303 V CB -1.354 30.243 31.823 -0.377 0.000 0.643 303 V HN 0.246 nan 8.190 nan 0.000 0.445 304 A N -0.340 122.275 122.820 -0.341 0.000 1.948 304 A HA 0.038 4.358 4.320 -0.001 0.000 0.220 304 A C 2.516 179.927 177.584 -0.289 0.000 1.177 304 A CA 3.475 55.329 52.037 -0.305 0.000 0.636 304 A CB -0.989 17.895 19.000 -0.194 0.000 0.815 304 A HN 1.611 nan 8.150 nan 0.000 0.449 305 L N -1.985 119.091 121.223 -0.246 0.000 2.201 305 L HA 0.171 4.510 4.340 -0.001 0.000 0.212 305 L C 3.099 179.764 176.870 -0.342 0.000 1.105 305 L CA 3.083 57.806 54.840 -0.195 0.000 0.775 305 L CB -2.127 39.882 42.059 -0.083 0.000 0.913 305 L HN 0.742 nan 8.230 nan 0.000 0.440 306 M N -0.906 118.308 119.600 -0.644 0.000 2.236 306 M HA 0.346 4.826 4.480 -0.001 0.000 0.266 306 M C 2.562 178.467 176.300 -0.658 0.000 1.070 306 M CA 2.137 56.803 55.300 -1.058 0.000 1.137 306 M CB -1.687 29.982 32.600 -1.551 0.000 1.378 306 M HN 0.951 nan 8.290 nan 0.000 0.426 307 V N 0.369 119.855 119.914 -0.712 0.000 2.427 307 V HA 0.009 4.128 4.120 -0.001 0.000 0.248 307 V C 2.590 178.553 176.094 -0.219 0.000 1.051 307 V CA 3.465 65.364 62.300 -0.668 0.000 1.048 307 V CB -1.747 29.654 31.823 -0.702 0.000 0.666 307 V HN 0.754 nan 8.190 nan 0.000 0.456 308 R N -0.245 120.138 120.500 -0.195 0.000 2.075 308 R HA 0.186 4.525 4.340 -0.001 0.000 0.232 308 R C 1.905 178.185 176.300 -0.034 0.000 1.126 308 R CA 2.186 58.237 56.100 -0.081 0.000 0.963 308 R CB -1.464 28.787 30.300 -0.082 0.000 0.858 308 R HN 1.174 nan 8.270 nan 0.000 0.435 321 P HA 0.008 nan 4.420 nan 0.000 0.212 321 P C -0.256 177.128 177.300 0.140 0.000 1.171 321 P CA 0.642 63.816 63.100 0.124 0.000 0.892 321 P CB -0.015 31.825 31.700 0.234 0.000 0.769 322 W N 1.121 122.499 121.300 0.129 0.000 2.137 322 W HA 0.588 5.247 4.660 -0.001 0.000 0.344 322 W C -0.308 176.274 176.519 0.104 0.000 1.286 322 W CA -0.645 56.748 57.345 0.082 0.000 1.240 322 W CB -0.685 28.755 29.460 -0.032 0.000 1.141 322 W HN -0.127 nan 8.180 nan 0.000 0.579 323 K N 2.737 123.324 120.400 0.312 0.000 2.464 323 K HA 0.644 4.963 4.320 -0.001 0.000 0.253 323 K C -1.189 175.571 176.600 0.266 0.000 0.933 323 K CA -1.047 55.321 56.287 0.135 0.000 0.801 323 K CB 1.539 34.084 32.500 0.075 0.000 1.271 323 K HN 0.643 nan 8.250 nan 0.000 0.430 324 L N 1.548 122.851 121.223 0.133 0.000 2.418 324 L HA 0.475 4.814 4.340 -0.001 0.000 0.265 324 L C -0.284 176.623 176.870 0.061 0.000 1.143 324 L CA -0.649 54.299 54.840 0.181 0.000 0.809 324 L CB 0.897 43.019 42.059 0.105 0.000 1.124 324 L HN 0.875 nan 8.230 nan 0.000 0.456 325 H N 2.414 121.621 119.070 0.228 0.000 2.953 325 H HA 0.372 4.927 4.556 -0.001 0.000 0.290 325 H C -0.698 174.714 175.328 0.141 0.000 1.113 325 H CA -0.591 55.606 56.048 0.249 0.000 1.454 325 H CB 0.599 30.494 29.762 0.223 0.000 1.525 325 H HN 0.213 nan 8.280 nan 0.000 0.505 326 I N 1.752 122.433 120.570 0.185 0.000 2.532 326 I HA 0.655 4.824 4.170 -0.001 0.000 0.292 326 I C 0.988 177.194 176.117 0.149 0.000 1.014 326 I CA -0.139 61.186 61.300 0.041 0.000 1.340 326 I CB 0.621 38.483 38.000 -0.229 0.000 1.422 326 I HN 0.762 nan 8.210 nan 0.000 0.528 327 T N 1.619 116.231 114.554 0.097 0.000 2.802 327 T HA 0.622 4.972 4.350 -0.001 0.000 0.311 327 T C -0.038 174.734 174.700 0.121 0.000 1.405 327 T CA -0.202 62.001 62.100 0.171 0.000 1.016 327 T CB 0.743 69.694 68.868 0.139 0.000 1.352 327 T HN 0.759 nan 8.240 nan 0.000 0.498 328 Q N 0.000 119.895 119.800 0.159 0.000 2.315 328 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 328 Q CA 0.000 55.873 55.803 0.117 0.000 1.022 328 Q CB 0.000 28.809 28.738 0.119 0.000 1.108 328 Q HN 0.000 nan 8.270 nan 0.000 0.481