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 3a2w_1_A DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVST DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA 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 0.000 177.234 177.300 -0.110 0.000 1.155 2 P CA 0.000 63.041 63.100 -0.098 0.000 0.800 2 P CB 0.000 31.646 31.700 -0.091 0.000 0.726 3 G N -0.800 107.919 108.800 -0.135 0.000 2.645 3 G HA2 0.567 4.527 3.960 0.000 0.000 0.292 3 G HA3 0.567 4.527 3.960 0.000 0.000 0.292 3 G C -1.681 173.161 174.900 -0.097 0.000 1.415 3 G CA -0.131 44.896 45.100 -0.121 0.000 0.785 3 G HN 0.487 nan 8.290 nan 0.000 0.483 4 S N -1.097 114.568 115.700 -0.058 0.000 2.501 4 S HA 0.799 5.269 4.470 0.000 0.000 0.301 4 S C -0.548 174.060 174.600 0.014 0.000 1.096 4 S CA -0.536 57.648 58.200 -0.026 0.000 1.063 4 S CB 0.768 63.960 63.200 -0.014 0.000 1.042 4 S HN 1.188 nan 8.310 nan 0.000 0.494 5 I N 1.302 121.898 120.570 0.044 0.000 3.095 5 I HA 0.725 4.896 4.170 0.000 0.000 0.310 5 I C -2.990 173.211 176.117 0.141 0.000 1.196 5 I CA -2.570 58.813 61.300 0.138 0.000 0.985 5 I CB 0.298 38.422 38.000 0.205 0.000 1.250 5 I HN 0.358 nan 8.210 nan 0.000 0.446 6 P HA 0.543 nan 4.420 nan 0.000 0.274 6 P C -1.191 176.215 177.300 0.177 0.000 1.246 6 P CA -0.279 62.915 63.100 0.157 0.000 0.795 6 P CB 0.476 32.281 31.700 0.176 0.000 1.006 7 L N 0.699 121.992 121.223 0.117 0.000 2.354 7 L HA 0.484 4.824 4.340 0.000 0.000 0.269 7 L C 0.219 177.139 176.870 0.084 0.000 1.005 7 L CA -1.147 53.749 54.840 0.094 0.000 0.819 7 L CB 1.401 43.494 42.059 0.056 0.000 1.311 7 L HN 0.253 nan 8.230 nan 0.000 0.423 8 I N 1.760 122.370 120.570 0.065 0.000 2.775 8 I HA 0.069 4.239 4.170 0.000 0.000 0.290 8 I C 1.310 177.445 176.117 0.030 0.000 1.203 8 I CA 1.417 62.744 61.300 0.045 0.000 1.433 8 I CB 0.403 38.420 38.000 0.028 0.000 1.354 8 I HN 0.992 nan 8.210 nan 0.000 0.579 9 G N 4.309 113.120 108.800 0.018 0.000 2.308 9 G HA2 -0.209 3.751 3.960 0.000 0.000 0.221 9 G HA3 -0.209 3.751 3.960 0.000 0.000 0.221 9 G C 0.177 175.085 174.900 0.012 0.000 1.032 9 G CA -0.417 44.688 45.100 0.008 0.000 0.623 9 G HN 0.602 nan 8.290 nan 0.000 0.506 10 E N 0.716 120.932 120.200 0.027 0.000 2.349 10 E HA 0.515 4.865 4.350 0.000 0.000 0.265 10 E C 0.557 177.181 176.600 0.040 0.000 1.064 10 E CA -0.684 55.733 56.400 0.028 0.000 0.886 10 E CB 0.854 30.573 29.700 0.030 0.000 1.036 10 E HN 0.382 nan 8.360 nan 0.000 0.413 11 R N 2.100 122.623 120.500 0.038 0.000 2.438 11 R HA 0.088 4.428 4.340 0.000 0.000 0.287 11 R C -0.611 175.751 176.300 0.103 0.000 1.077 11 R CA -0.448 55.694 56.100 0.069 0.000 1.034 11 R CB 0.339 30.674 30.300 0.058 0.000 0.993 11 R HN 0.440 nan 8.270 nan 0.000 0.459 12 F N 6.368 126.332 119.950 0.024 0.000 2.623 12 F HA 0.071 4.598 4.527 0.000 0.000 0.386 12 F C -1.747 174.079 175.800 0.044 0.000 1.068 12 F CA -1.145 56.882 58.000 0.045 0.000 1.265 12 F CB 0.401 39.464 39.000 0.105 0.000 1.026 12 F HN 0.534 nan 8.300 nan 0.000 0.568 13 P HA -0.084 nan 4.420 nan 0.000 0.260 13 P C -0.890 176.334 177.300 -0.127 0.000 1.185 13 P CA 0.248 63.152 63.100 -0.327 0.000 0.763 13 P CB 0.312 31.741 31.700 -0.453 0.000 0.776 14 E N 4.750 124.950 120.200 -0.001 0.000 2.376 14 E HA 0.244 4.594 4.350 0.000 0.000 0.266 14 E C -0.164 176.460 176.600 0.040 0.000 1.009 14 E CA 0.072 56.514 56.400 0.069 0.000 0.902 14 E CB 0.170 29.900 29.700 0.051 0.000 0.972 14 E HN 0.384 nan 8.360 nan 0.000 0.439 15 M N 1.599 121.245 119.600 0.078 0.000 2.790 15 M HA 0.375 4.855 4.480 0.000 0.000 0.272 15 M C -1.522 174.806 176.300 0.046 0.000 1.168 15 M CA -0.975 54.352 55.300 0.046 0.000 0.829 15 M CB 1.660 34.280 32.600 0.032 0.000 1.675 15 M HN 0.341 nan 8.290 nan 0.000 0.505 16 E N 1.971 122.181 120.200 0.018 0.000 2.165 16 E HA 0.675 5.025 4.350 0.000 0.000 0.266 16 E C -1.497 175.098 176.600 -0.008 0.000 0.889 16 E CA -0.861 55.538 56.400 -0.000 0.000 0.756 16 E CB 2.179 31.876 29.700 -0.005 0.000 1.131 16 E HN 0.657 nan 8.360 nan 0.000 0.411 17 V N 0.964 120.864 119.914 -0.024 0.000 2.914 17 V HA 0.617 4.737 4.120 0.000 0.000 0.314 17 V C -0.257 175.810 176.094 -0.045 0.000 1.084 17 V CA -0.745 61.538 62.300 -0.027 0.000 0.963 17 V CB 1.862 33.673 31.823 -0.020 0.000 1.025 17 V HN 0.570 nan 8.190 nan 0.000 0.432 18 T N 3.448 117.982 114.554 -0.033 0.000 2.733 18 T HA 0.614 4.964 4.350 0.000 0.000 0.294 18 T C 0.287 174.970 174.700 -0.029 0.000 0.956 18 T CA 0.222 62.300 62.100 -0.037 0.000 0.987 18 T CB 0.657 69.505 68.868 -0.033 0.000 0.920 18 T HN 1.242 nan 8.240 nan 0.000 0.470 19 T N -0.862 113.667 114.554 -0.043 0.000 2.940 19 T HA 0.406 4.756 4.350 0.000 0.000 0.288 19 T C 0.649 175.346 174.700 -0.005 0.000 1.045 19 T CA -0.930 61.147 62.100 -0.038 0.000 1.018 19 T CB 1.369 70.180 68.868 -0.096 0.000 1.151 19 T HN 0.401 nan 8.240 nan 0.000 0.529 20 D N -1.479 118.929 120.400 0.015 0.000 2.363 20 D HA -0.026 4.614 4.640 0.000 0.000 0.226 20 D C 1.050 177.450 176.300 0.167 0.000 1.020 20 D CA 0.653 54.691 54.000 0.063 0.000 0.892 20 D CB -0.554 40.300 40.800 0.090 0.000 0.900 20 D HN 0.825 nan 8.370 nan 0.000 0.531 21 H N -0.952 118.084 119.070 -0.056 0.000 2.705 21 H HA 0.417 4.973 4.556 0.000 0.000 0.269 21 H C 0.868 176.154 175.328 -0.069 0.000 0.998 21 H CA -0.161 55.853 56.048 -0.057 0.000 1.193 21 H CB 0.954 30.682 29.762 -0.056 0.000 1.485 21 H HN 0.278 nan 8.280 nan 0.000 0.521 22 G N 0.483 109.307 108.800 0.039 0.000 2.334 22 G HA2 -0.126 3.834 3.960 0.000 0.000 0.315 22 G HA3 -0.126 3.834 3.960 0.000 0.000 0.315 22 G C -1.404 173.461 174.900 -0.057 0.000 1.284 22 G CA -0.735 44.353 45.100 -0.020 0.000 0.985 22 G HN 0.023 nan 8.290 nan 0.000 0.504 23 V N 1.324 121.199 119.914 -0.065 0.000 2.432 23 V HA 0.608 4.728 4.120 0.000 0.000 0.271 23 V C 0.918 176.939 176.094 -0.121 0.000 1.046 23 V CA 0.251 62.505 62.300 -0.077 0.000 0.945 23 V CB 0.428 32.221 31.823 -0.050 0.000 0.992 23 V HN 0.986 nan 8.190 nan 0.000 0.471 24 I N 1.616 122.090 120.570 -0.161 0.000 2.934 24 I HA 0.698 4.868 4.170 0.000 0.000 0.306 24 I C -0.650 175.388 176.117 -0.132 0.000 1.110 24 I CA -1.118 60.042 61.300 -0.233 0.000 1.019 24 I CB 2.246 39.930 38.000 -0.527 0.000 1.227 24 I HN 0.446 nan 8.210 nan 0.000 0.434 25 K N 4.136 124.484 120.400 -0.087 0.000 2.206 25 K HA 0.645 4.965 4.320 0.000 0.000 0.264 25 K C -1.620 174.982 176.600 0.005 0.000 0.967 25 K CA -0.638 55.639 56.287 -0.017 0.000 0.844 25 K CB 1.470 33.977 32.500 0.012 0.000 1.099 25 K HN 0.692 nan 8.250 nan 0.000 0.441 26 L N 6.342 127.602 121.223 0.061 0.000 2.329 26 L HA 0.435 4.775 4.340 0.000 0.000 0.279 26 L C -1.641 175.397 176.870 0.280 0.000 1.014 26 L CA -1.853 53.060 54.840 0.121 0.000 0.814 26 L CB 2.065 44.204 42.059 0.133 0.000 1.257 26 L HN 0.605 nan 8.230 nan 0.000 0.424 27 P HA 0.075 nan 4.420 nan 0.000 0.261 27 P C 0.147 177.584 177.300 0.229 0.000 1.268 27 P CA 0.038 63.331 63.100 0.323 0.000 0.833 27 P CB 0.493 32.481 31.700 0.481 0.000 1.231 28 D N 0.176 120.661 120.400 0.142 0.000 2.170 28 D HA -0.243 4.398 4.640 0.000 0.000 0.193 28 D C 1.857 178.171 176.300 0.023 0.000 1.004 28 D CA 1.516 55.564 54.000 0.080 0.000 0.860 28 D CB -1.128 39.706 40.800 0.057 0.000 0.931 28 D HN 0.338 nan 8.370 nan 0.000 0.448 29 H N -1.291 117.690 119.070 -0.149 0.000 2.387 29 H HA -0.162 4.394 4.556 0.000 0.000 0.299 29 H C 1.430 176.517 175.328 -0.401 0.000 1.099 29 H CA 1.688 57.532 56.048 -0.340 0.000 1.315 29 H CB -0.129 29.285 29.762 -0.580 0.000 1.380 29 H HN 0.320 nan 8.280 nan 0.000 0.513 30 Y N -1.787 118.493 120.300 -0.033 0.000 2.389 30 Y HA 0.008 4.558 4.550 0.001 0.000 0.292 30 Y C 2.633 178.564 175.900 0.052 0.000 1.117 30 Y CA 0.591 58.697 58.100 0.010 0.000 1.195 30 Y CB -0.130 38.435 38.460 0.174 0.000 1.076 30 Y HN 0.009 nan 8.280 nan 0.000 0.548 31 V N -0.401 119.642 119.914 0.214 0.000 2.252 31 V HA -0.340 3.780 4.120 0.000 0.000 0.249 31 V C 2.137 178.270 176.094 0.065 0.000 1.056 31 V CA 2.392 64.771 62.300 0.131 0.000 1.022 31 V CB -0.974 30.913 31.823 0.107 0.000 0.641 31 V HN 0.356 nan 8.190 nan 0.000 0.445 32 S N -0.773 114.936 115.700 0.015 0.000 2.465 32 S HA -0.235 4.235 4.470 0.000 0.000 0.241 32 S C 1.687 176.271 174.600 -0.027 0.000 1.000 32 S CA 1.244 59.433 58.200 -0.018 0.000 0.964 32 S CB -0.314 62.853 63.200 -0.054 0.000 0.763 32 S HN 0.721 nan 8.310 nan 0.000 0.512 33 Q N -0.378 119.409 119.800 -0.021 0.000 2.282 33 Q HA 0.281 4.622 4.340 0.000 0.000 0.206 33 Q C 1.094 177.132 176.000 0.063 0.000 0.878 33 Q CA 0.202 56.003 55.803 -0.003 0.000 0.944 33 Q CB 0.606 29.325 28.738 -0.032 0.000 1.100 33 Q HN 0.533 nan 8.270 nan 0.000 0.509 34 G N 2.112 110.965 108.800 0.087 0.000 2.221 34 G HA2 -0.290 3.670 3.960 0.000 0.000 0.265 34 G HA3 -0.290 3.670 3.960 0.000 0.000 0.265 34 G C -0.211 174.804 174.900 0.191 0.000 1.041 34 G CA 0.402 45.573 45.100 0.120 0.000 0.807 34 G HN 0.159 nan 8.290 nan 0.000 0.502 35 K N -1.386 119.156 120.400 0.236 0.000 2.221 35 K HA 0.597 4.917 4.320 0.000 0.000 0.243 35 K C -0.367 176.479 176.600 0.409 0.000 0.968 35 K CA -0.974 55.511 56.287 0.330 0.000 0.846 35 K CB 1.247 33.935 32.500 0.313 0.000 1.141 35 K HN 0.091 nan 8.250 nan 0.000 0.434 36 W N 1.966 123.317 121.300 0.085 0.000 2.332 36 W HA 0.418 5.078 4.660 0.001 0.000 0.351 36 W C -0.251 176.265 176.519 -0.005 0.000 1.195 36 W CA -0.280 57.062 57.345 -0.005 0.000 1.334 36 W CB 0.453 29.890 29.460 -0.039 0.000 1.206 36 W HN 0.403 nan 8.180 nan 0.000 0.637 37 F N -0.642 119.294 119.950 -0.022 0.000 2.608 37 F HA 0.726 5.253 4.527 0.000 0.000 0.309 37 F C -1.681 173.982 175.800 -0.228 0.000 1.103 37 F CA -1.741 56.067 58.000 -0.319 0.000 0.954 37 F CB 0.439 38.851 39.000 -0.980 0.000 1.267 37 F HN -0.036 nan 8.300 nan 0.000 0.444 38 V N 5.046 124.935 119.914 -0.042 0.000 2.347 38 V HA 0.376 4.497 4.120 0.000 0.000 0.280 38 V C -0.724 175.377 176.094 0.011 0.000 1.021 38 V CA -0.612 61.652 62.300 -0.060 0.000 0.847 38 V CB 1.261 32.999 31.823 -0.143 0.000 0.990 38 V HN 0.763 nan 8.190 nan 0.000 0.444 39 L N 8.338 129.623 121.223 0.103 0.000 2.272 39 L HA 0.686 5.027 4.340 0.000 0.000 0.289 39 L C -0.736 176.230 176.870 0.160 0.000 1.032 39 L CA -0.193 54.689 54.840 0.070 0.000 0.810 39 L CB 0.654 42.780 42.059 0.111 0.000 1.205 39 L HN 0.604 nan 8.230 nan 0.000 0.422 40 F N 2.441 122.327 119.950 -0.107 0.000 2.588 40 F HA 0.870 5.397 4.527 0.001 0.000 0.314 40 F C -0.264 175.563 175.800 0.045 0.000 1.069 40 F CA -0.711 57.262 58.000 -0.046 0.000 0.931 40 F CB 1.534 40.408 39.000 -0.210 0.000 1.260 40 F HN 0.529 nan 8.300 nan 0.000 0.465 41 S N 0.452 116.264 115.700 0.187 0.000 2.715 41 S HA 0.818 5.288 4.470 0.000 0.000 0.307 41 S C -1.399 173.420 174.600 0.365 0.000 1.119 41 S CA -0.552 57.738 58.200 0.150 0.000 0.937 41 S CB 1.966 65.231 63.200 0.108 0.000 1.150 41 S HN 1.256 nan 8.310 nan 0.000 0.521 42 H N -1.973 117.233 119.070 0.227 0.000 3.042 42 H HA 0.456 5.012 4.556 0.000 0.000 0.346 42 H C -2.974 172.445 175.328 0.151 0.000 1.294 42 H CA -1.645 54.548 56.048 0.242 0.000 1.141 42 H CB 0.573 30.555 29.762 0.367 0.000 1.872 42 H HN 0.434 nan 8.280 nan 0.000 0.541 43 P HA -0.054 nan 4.420 nan 0.000 0.213 43 P C 0.283 177.559 177.300 -0.040 0.000 1.170 43 P CA 2.085 65.206 63.100 0.035 0.000 0.902 43 P CB 0.349 32.051 31.700 0.004 0.000 0.789 44 A N -1.476 121.319 122.820 -0.042 0.000 2.610 44 A HA 0.465 4.785 4.320 0.000 0.000 0.291 44 A C -1.303 176.129 177.584 -0.253 0.000 1.086 44 A CA -0.684 51.284 52.037 -0.114 0.000 0.677 44 A CB 0.526 19.405 19.000 -0.201 0.000 1.278 44 A HN -0.103 nan 8.150 nan 0.000 0.414 45 D N -0.215 119.933 120.400 -0.419 0.000 2.357 45 D HA 0.479 5.120 4.640 0.000 0.000 0.242 45 D C -0.002 175.728 176.300 -0.950 0.000 1.153 45 D CA 0.727 54.010 54.000 -1.196 0.000 0.918 45 D CB -0.040 40.306 40.800 -0.756 0.000 1.181 45 D HN 0.525 nan 8.370 nan 0.000 0.435 46 F N -1.219 117.759 119.950 -1.619 0.000 3.071 46 F HA -0.240 4.288 4.527 0.000 0.000 0.295 46 F C 0.303 175.817 175.800 -0.477 0.000 0.919 46 F CA 0.413 57.944 58.000 -0.781 0.000 1.050 46 F CB -2.005 36.688 39.000 -0.513 0.000 1.040 46 F HN 0.212 nan 8.300 nan 0.000 0.692 47 T N -2.391 111.985 114.554 -0.296 0.000 2.848 47 T HA 0.486 4.837 4.350 0.000 0.000 0.285 47 T C -1.159 173.528 174.700 -0.020 0.000 0.995 47 T CA -1.628 60.393 62.100 -0.131 0.000 0.970 47 T CB 2.935 71.730 68.868 -0.122 0.000 0.976 47 T HN -0.142 nan 8.240 nan 0.000 0.441 48 P HA -0.199 nan 4.420 nan 0.000 0.214 48 P C 1.632 178.996 177.300 0.107 0.000 1.169 48 P CA 1.055 64.189 63.100 0.057 0.000 0.908 48 P CB -0.121 31.600 31.700 0.035 0.000 0.791 49 V N 0.545 120.518 119.914 0.098 0.000 2.287 49 V HA -0.217 3.903 4.120 0.000 0.000 0.248 49 V C 2.891 179.100 176.094 0.191 0.000 1.053 49 V CA 2.512 64.888 62.300 0.127 0.000 1.027 49 V CB -1.613 30.279 31.823 0.115 0.000 0.646 49 V HN 0.181 nan 8.190 nan 0.000 0.447 50 S N -0.307 115.521 115.700 0.212 0.000 2.359 50 S HA -0.243 4.227 4.470 0.000 0.000 0.224 50 S C 2.089 176.948 174.600 0.433 0.000 1.035 50 S CA 2.098 60.489 58.200 0.319 0.000 1.018 50 S CB -0.510 62.794 63.200 0.174 0.000 0.876 50 S HN 0.703 nan 8.310 nan 0.000 0.448 51 T N 2.109 116.897 114.554 0.390 0.000 2.684 51 T HA -0.150 4.200 4.350 0.000 0.000 0.267 51 T C 2.390 177.241 174.700 0.252 0.000 1.036 51 T CA 1.952 64.253 62.100 0.334 0.000 1.148 51 T CB -0.964 68.078 68.868 0.290 0.000 0.863 51 T HN 0.793 nan 8.240 nan 0.000 0.436 52 T N 1.081 115.765 114.554 0.216 0.000 2.759 52 T HA -0.132 4.219 4.350 0.000 0.000 0.269 52 T C 1.739 176.539 174.700 0.167 0.000 1.042 52 T CA 1.389 63.589 62.100 0.166 0.000 1.140 52 T CB -0.440 68.502 68.868 0.123 0.000 0.864 52 T HN 0.502 nan 8.240 nan 0.000 0.455 53 E N 0.246 120.582 120.200 0.226 0.000 2.072 53 E HA -0.010 4.340 4.350 0.000 0.000 0.191 53 E C 1.871 178.662 176.600 0.319 0.000 0.985 53 E CA 0.999 57.521 56.400 0.204 0.000 0.801 53 E CB -0.296 29.571 29.700 0.278 0.000 0.750 53 E HN 0.489 nan 8.360 nan 0.000 0.452 54 F N 0.638 120.727 119.950 0.232 0.000 2.134 54 F HA -0.185 4.342 4.527 0.000 0.000 0.299 54 F C 2.323 178.243 175.800 0.201 0.000 1.097 54 F CA 0.734 58.898 58.000 0.274 0.000 1.264 54 F CB -0.565 38.411 39.000 -0.040 0.000 1.001 54 F HN -0.139 nan 8.300 nan 0.000 0.479 55 V N -1.249 118.823 119.914 0.265 0.000 2.332 55 V HA -0.312 3.808 4.120 0.000 0.000 0.248 55 V C 2.552 178.725 176.094 0.131 0.000 1.055 55 V CA 2.089 64.483 62.300 0.158 0.000 1.038 55 V CB -0.911 30.985 31.823 0.121 0.000 0.651 55 V HN 0.406 nan 8.190 nan 0.000 0.450 56 S N -0.818 114.930 115.700 0.079 0.000 2.368 56 S HA -0.175 4.295 4.470 0.000 0.000 0.225 56 S C 1.878 176.446 174.600 -0.053 0.000 1.030 56 S CA 1.710 59.884 58.200 -0.042 0.000 0.999 56 S CB -0.408 62.686 63.200 -0.176 0.000 0.844 56 S HN 0.534 nan 8.310 nan 0.000 0.459 57 F N 1.648 121.569 119.950 -0.048 0.000 2.146 57 F HA 0.023 4.550 4.527 0.001 0.000 0.298 57 F C 2.604 178.484 175.800 0.134 0.000 1.096 57 F CA 0.863 58.800 58.000 -0.105 0.000 1.275 57 F CB -0.557 38.157 39.000 -0.475 0.000 1.008 57 F HN 0.287 nan 8.300 nan 0.000 0.480 58 A N 0.460 123.544 122.820 0.440 0.000 1.865 58 A HA -0.224 4.096 4.320 0.000 0.000 0.217 58 A C 2.219 179.974 177.584 0.284 0.000 1.191 58 A CA 1.728 53.988 52.037 0.373 0.000 0.623 58 A CB -0.770 18.353 19.000 0.205 0.000 0.826 58 A HN 0.296 nan 8.150 nan 0.000 0.444 59 R N -0.803 119.812 120.500 0.191 0.000 2.127 59 R HA -0.109 4.231 4.340 0.000 0.000 0.238 59 R C 1.864 178.257 176.300 0.155 0.000 1.134 59 R CA 1.612 57.795 56.100 0.139 0.000 0.975 59 R CB -0.229 30.118 30.300 0.079 0.000 0.865 59 R HN 0.484 nan 8.270 nan 0.000 0.447 60 R N -0.949 119.666 120.500 0.191 0.000 2.334 60 R HA 0.008 4.349 4.340 0.000 0.000 0.216 60 R C 1.222 177.731 176.300 0.349 0.000 0.905 60 R CA -0.092 56.114 56.100 0.177 0.000 1.064 60 R CB 0.033 30.390 30.300 0.096 0.000 1.046 60 R HN 0.189 nan 8.270 nan 0.000 0.508 61 Y N 2.226 122.690 120.300 0.273 0.000 2.241 61 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 61 Y C 2.123 178.162 175.900 0.231 0.000 1.166 61 Y CA 1.681 59.957 58.100 0.294 0.000 1.203 61 Y CB 0.040 38.658 38.460 0.263 0.000 0.977 61 Y HN 0.100 nan 8.280 nan 0.000 0.529 62 E N -0.602 119.682 120.200 0.139 0.000 2.107 62 E HA -0.195 4.155 4.350 0.000 0.000 0.191 62 E C 1.626 178.207 176.600 -0.031 0.000 0.982 62 E CA 1.213 57.622 56.400 0.016 0.000 0.809 62 E CB -0.047 29.690 29.700 0.062 0.000 0.756 62 E HN 0.453 nan 8.360 nan 0.000 0.459 63 D N -0.205 120.176 120.400 -0.031 0.000 2.144 63 D HA -0.151 4.489 4.640 0.000 0.000 0.199 63 D C 1.616 177.774 176.300 -0.236 0.000 0.984 63 D CA 0.899 54.822 54.000 -0.129 0.000 0.834 63 D CB -0.278 40.394 40.800 -0.213 0.000 0.955 63 D HN 0.214 nan 8.370 nan 0.000 0.465 64 F N 0.743 120.610 119.950 -0.138 0.000 2.186 64 F HA -0.099 4.428 4.527 0.000 0.000 0.299 64 F C 2.658 178.344 175.800 -0.191 0.000 1.090 64 F CA 0.830 58.731 58.000 -0.165 0.000 1.307 64 F CB -0.187 38.724 39.000 -0.149 0.000 1.019 64 F HN -0.076 nan 8.300 nan 0.000 0.489 65 Q N 0.416 120.157 119.800 -0.099 0.000 2.119 65 Q HA -0.175 4.165 4.340 0.000 0.000 0.201 65 Q C 2.288 178.246 176.000 -0.070 0.000 0.972 65 Q CA 1.385 57.101 55.803 -0.144 0.000 0.847 65 Q CB -0.033 28.556 28.738 -0.248 0.000 0.903 65 Q HN 0.291 nan 8.270 nan 0.000 0.433 66 R N -0.183 120.278 120.500 -0.064 0.000 2.105 66 R HA -0.120 4.221 4.340 0.000 0.000 0.239 66 R C 2.022 178.292 176.300 -0.051 0.000 1.135 66 R CA 1.314 57.387 56.100 -0.044 0.000 0.967 66 R CB -0.208 30.071 30.300 -0.035 0.000 0.861 66 R HN 0.347 nan 8.270 nan 0.000 0.442 67 L N -0.588 120.591 121.223 -0.073 0.000 2.554 67 L HA 0.181 4.522 4.340 0.000 0.000 0.226 67 L C 0.983 177.785 176.870 -0.114 0.000 1.137 67 L CA 0.364 55.138 54.840 -0.110 0.000 0.863 67 L CB -0.022 41.942 42.059 -0.158 0.000 0.985 67 L HN 0.402 nan 8.230 nan 0.000 0.451 68 G N 1.006 109.777 108.800 -0.048 0.000 2.212 68 G HA2 -0.211 3.749 3.960 0.000 0.000 0.255 68 G HA3 -0.211 3.749 3.960 0.000 0.000 0.255 68 G C -0.223 174.707 174.900 0.049 0.000 1.062 68 G CA 0.011 45.113 45.100 0.004 0.000 0.815 68 G HN 0.124 nan 8.290 nan 0.000 0.497 69 V N 0.256 120.203 119.914 0.054 0.000 2.540 69 V HA 0.583 4.703 4.120 0.000 0.000 0.302 69 V C -0.234 175.925 176.094 0.108 0.000 1.035 69 V CA -1.077 61.300 62.300 0.129 0.000 0.873 69 V CB 1.985 33.907 31.823 0.167 0.000 0.992 69 V HN 0.299 nan 8.190 nan 0.000 0.428 70 D N 2.789 123.250 120.400 0.102 0.000 2.268 70 D HA 0.667 5.308 4.640 0.000 0.000 0.249 70 D C -0.833 175.419 176.300 -0.081 0.000 1.008 70 D CA -0.238 53.809 54.000 0.079 0.000 0.939 70 D CB 2.231 43.158 40.800 0.211 0.000 1.170 70 D HN 0.311 nan 8.370 nan 0.000 0.468 71 L N 1.865 123.051 121.223 -0.061 0.000 2.346 71 L HA 0.620 4.960 4.340 0.000 0.000 0.274 71 L C -0.294 176.435 176.870 -0.236 0.000 1.007 71 L CA -0.803 53.830 54.840 -0.344 0.000 0.818 71 L CB 2.367 43.951 42.059 -0.793 0.000 1.284 71 L HN 0.229 nan 8.230 nan 0.000 0.424 72 I N 1.141 121.523 120.570 -0.313 0.000 2.586 72 I HA 0.560 4.730 4.170 0.000 0.000 0.288 72 I C 0.001 175.804 176.117 -0.522 0.000 1.147 72 I CA -0.143 61.006 61.300 -0.252 0.000 1.047 72 I CB 1.743 39.616 38.000 -0.211 0.000 1.244 72 I HN 0.646 nan 8.210 nan 0.000 0.429 73 G N 5.927 114.413 108.800 -0.523 0.000 2.543 73 G HA2 0.667 4.627 3.960 0.000 0.000 0.290 73 G HA3 0.667 4.627 3.960 0.000 0.000 0.290 73 G C -1.430 173.250 174.900 -0.366 0.000 1.310 73 G CA -0.455 44.143 45.100 -0.837 0.000 1.025 73 G HN 0.637 nan 8.290 nan 0.000 0.502 74 L N -0.325 120.781 121.223 -0.195 0.000 2.735 74 L HA 0.594 4.934 4.340 0.000 0.000 0.258 74 L C -0.451 176.340 176.870 -0.132 0.000 0.920 74 L CA -0.131 54.650 54.840 -0.097 0.000 0.958 74 L CB 1.543 43.543 42.059 -0.098 0.000 1.499 74 L HN 1.191 nan 8.230 nan 0.000 0.441 75 S N 2.130 117.780 115.700 -0.083 0.000 2.587 75 S HA 0.514 4.984 4.470 0.000 0.000 0.269 75 S C 0.590 175.189 174.600 -0.002 0.000 1.154 75 S CA -0.188 57.906 58.200 -0.177 0.000 0.824 75 S CB 1.102 64.031 63.200 -0.451 0.000 1.118 75 S HN 1.708 nan 8.310 nan 0.000 0.462 76 V N -1.274 118.627 119.914 -0.022 0.000 3.078 76 V HA 0.113 4.233 4.120 0.000 0.000 0.265 76 V C 0.551 176.625 176.094 -0.033 0.000 1.122 76 V CA 0.888 63.176 62.300 -0.021 0.000 1.141 76 V CB -1.331 30.459 31.823 -0.055 0.000 0.735 76 V HN 0.783 nan 8.190 nan 0.000 0.498 77 D N 2.093 122.466 120.400 -0.045 0.000 2.361 77 D HA 0.228 4.868 4.640 0.000 0.000 0.239 77 D C 0.772 176.883 176.300 -0.315 0.000 1.200 77 D CA 0.917 54.824 54.000 -0.155 0.000 0.915 77 D CB 1.339 42.028 40.800 -0.184 0.000 1.170 77 D HN 0.615 nan 8.370 nan 0.000 0.444 78 S N -0.994 114.547 115.700 -0.265 0.000 2.645 78 S HA 0.131 4.601 4.470 0.000 0.000 0.266 78 S C 1.520 175.849 174.600 -0.452 0.000 1.258 78 S CA -0.539 57.522 58.200 -0.232 0.000 0.990 78 S CB 1.138 64.347 63.200 0.015 0.000 0.967 78 S HN 0.336 nan 8.310 nan 0.000 0.556 79 V N -1.521 118.165 119.914 -0.380 0.000 2.626 79 V HA -0.036 4.084 4.120 0.000 0.000 0.252 79 V C 1.809 177.720 176.094 -0.306 0.000 1.067 79 V CA 1.302 63.406 62.300 -0.327 0.000 1.081 79 V CB -1.658 29.926 31.823 -0.398 0.000 0.686 79 V HN 0.800 nan 8.190 nan 0.000 0.468 80 F N 1.297 121.245 119.950 -0.004 0.000 2.146 80 F HA -0.048 4.479 4.527 0.000 0.000 0.298 80 F C 2.804 178.655 175.800 0.085 0.000 1.096 80 F CA 1.713 59.739 58.000 0.045 0.000 1.275 80 F CB -0.661 38.356 39.000 0.030 0.000 1.008 80 F HN 0.068 nan 8.300 nan 0.000 0.480 81 S N -1.221 114.593 115.700 0.190 0.000 2.383 81 S HA -0.162 4.308 4.470 0.000 0.000 0.227 81 S C 1.807 176.552 174.600 0.242 0.000 1.026 81 S CA 0.822 59.159 58.200 0.229 0.000 0.981 81 S CB -0.400 62.875 63.200 0.125 0.000 0.818 81 S HN 0.346 nan 8.310 nan 0.000 0.472 82 H N 1.485 120.639 119.070 0.141 0.000 2.319 82 H HA 0.009 4.565 4.556 0.000 0.000 0.299 82 H C 2.088 177.489 175.328 0.122 0.000 1.092 82 H CA 1.220 57.352 56.048 0.139 0.000 1.302 82 H CB -0.656 29.150 29.762 0.073 0.000 1.373 82 H HN 0.380 nan 8.280 nan 0.000 0.497 83 I N 0.411 121.123 120.570 0.236 0.000 2.315 83 I HA -0.199 3.971 4.170 0.000 0.000 0.248 83 I C 2.236 178.469 176.117 0.195 0.000 1.117 83 I CA 0.880 62.280 61.300 0.167 0.000 1.404 83 I CB -0.117 37.968 38.000 0.141 0.000 1.071 83 I HN 0.067 nan 8.210 nan 0.000 0.419 84 K N 0.077 120.641 120.400 0.274 0.000 2.097 84 K HA -0.213 4.107 4.320 0.000 0.000 0.205 84 K C 1.785 178.613 176.600 0.380 0.000 1.050 84 K CA 1.237 57.737 56.287 0.355 0.000 0.938 84 K CB -0.643 32.129 32.500 0.453 0.000 0.718 84 K HN 0.404 nan 8.250 nan 0.000 0.442 85 W N 2.848 124.095 121.300 -0.088 0.000 2.358 85 W HA -0.125 4.535 4.660 0.000 0.000 0.303 85 W C 1.680 178.088 176.519 -0.185 0.000 1.208 85 W CA 1.322 58.315 57.345 -0.586 0.000 1.274 85 W CB -0.114 28.811 29.460 -0.892 0.000 1.138 85 W HN -0.004 nan 8.180 nan 0.000 0.515 86 K N -0.050 120.284 120.400 -0.111 0.000 2.057 86 K HA -0.180 4.141 4.320 0.000 0.000 0.207 86 K C 1.887 178.453 176.600 -0.057 0.000 1.049 86 K CA 1.866 58.017 56.287 -0.226 0.000 0.931 86 K CB -0.415 31.992 32.500 -0.155 0.000 0.714 86 K HN 0.212 nan 8.250 nan 0.000 0.440 87 E N -0.096 120.144 120.200 0.067 0.000 2.118 87 E HA -0.234 4.116 4.350 0.000 0.000 0.195 87 E C 1.728 178.426 176.600 0.163 0.000 0.992 87 E CA 1.214 57.675 56.400 0.101 0.000 0.804 87 E CB -0.145 29.643 29.700 0.147 0.000 0.741 87 E HN 0.398 nan 8.360 nan 0.000 0.458 88 W N 1.424 122.791 121.300 0.111 0.000 2.354 88 W HA -0.172 4.489 4.660 0.000 0.000 0.315 88 W C 1.914 178.549 176.519 0.192 0.000 1.206 88 W CA 1.474 58.981 57.345 0.269 0.000 1.290 88 W CB -0.207 29.440 29.460 0.313 0.000 1.152 88 W HN -0.076 nan 8.180 nan 0.000 0.489 89 I N 0.480 121.283 120.570 0.389 0.000 2.264 89 I HA -0.327 3.843 4.170 0.000 0.000 0.248 89 I C 2.405 178.497 176.117 -0.042 0.000 1.111 89 I CA 2.064 63.468 61.300 0.174 0.000 1.382 89 I CB -0.748 37.199 38.000 -0.087 0.000 1.060 89 I HN 0.170 nan 8.210 nan 0.000 0.418 90 E N 1.554 121.716 120.200 -0.064 0.000 2.106 90 E HA -0.251 4.099 4.350 0.000 0.000 0.192 90 E C 2.314 178.826 176.600 -0.147 0.000 0.984 90 E CA 1.091 57.435 56.400 -0.092 0.000 0.806 90 E CB 0.064 29.720 29.700 -0.074 0.000 0.750 90 E HN 0.503 nan 8.360 nan 0.000 0.458 91 R N -1.054 119.313 120.500 -0.221 0.000 2.173 91 R HA -0.001 4.339 4.340 0.000 0.000 0.208 91 R C 1.831 177.792 176.300 -0.566 0.000 1.035 91 R CA 1.066 56.945 56.100 -0.367 0.000 1.004 91 R CB -0.185 29.865 30.300 -0.416 0.000 0.917 91 R HN 0.251 nan 8.270 nan 0.000 0.462 92 H N 0.052 118.808 119.070 -0.524 0.000 2.451 92 H HA 0.173 4.729 4.556 0.000 0.000 0.294 92 H C 1.712 176.829 175.328 -0.352 0.000 1.028 92 H CA 0.877 56.561 56.048 -0.607 0.000 1.349 92 H CB 0.622 29.564 29.762 -1.367 0.000 1.444 92 H HN 0.153 nan 8.280 nan 0.000 0.538 93 I N -0.456 120.018 120.570 -0.160 0.000 3.462 93 I HA 0.117 4.287 4.170 0.000 0.000 0.290 93 I C 1.460 177.550 176.117 -0.046 0.000 1.236 93 I CA 0.961 62.242 61.300 -0.031 0.000 1.418 93 I CB -0.506 37.527 38.000 0.055 0.000 1.102 93 I HN 0.323 nan 8.210 nan 0.000 0.441 94 G N 1.883 110.631 108.800 -0.087 0.000 2.147 94 G HA2 -0.194 3.767 3.960 0.000 0.000 0.244 94 G HA3 -0.194 3.767 3.960 0.000 0.000 0.244 94 G C 0.085 174.959 174.900 -0.044 0.000 1.005 94 G CA 0.207 45.263 45.100 -0.074 0.000 0.713 94 G HN 0.185 nan 8.290 nan 0.000 0.515 95 V N 0.945 120.837 119.914 -0.038 0.000 2.487 95 V HA 0.575 4.696 4.120 0.000 0.000 0.298 95 V C 0.581 176.647 176.094 -0.047 0.000 1.028 95 V CA -1.278 61.009 62.300 -0.022 0.000 0.860 95 V CB 1.817 33.644 31.823 0.008 0.000 0.991 95 V HN 0.311 nan 8.190 nan 0.000 0.427 96 R N 3.941 124.415 120.500 -0.045 0.000 2.265 96 R HA 0.484 4.824 4.340 0.000 0.000 0.314 96 R C -0.670 175.562 176.300 -0.113 0.000 1.053 96 R CA -0.322 55.734 56.100 -0.073 0.000 0.931 96 R CB 0.990 31.261 30.300 -0.049 0.000 1.024 96 R HN 0.630 nan 8.270 nan 0.000 0.457 97 I N 7.483 127.933 120.570 -0.200 0.000 2.291 97 I HA 0.135 4.305 4.170 0.000 0.000 0.292 97 I C -0.954 174.906 176.117 -0.428 0.000 1.064 97 I CA -1.559 59.515 61.300 -0.376 0.000 1.269 97 I CB 1.496 39.212 38.000 -0.474 0.000 1.418 97 I HN 0.368 nan 8.210 nan 0.000 0.485 98 P HA -0.083 nan 4.420 nan 0.000 0.222 98 P C 0.248 177.366 177.300 -0.304 0.000 1.153 98 P CA 0.823 63.723 63.100 -0.333 0.000 0.798 98 P CB 0.043 31.503 31.700 -0.399 0.000 0.796 99 F N 0.782 120.485 119.950 -0.411 0.000 2.378 99 F HA 0.739 5.266 4.527 0.000 0.000 0.325 99 F C -2.488 173.038 175.800 -0.457 0.000 1.097 99 F CA -3.651 54.141 58.000 -0.347 0.000 1.079 99 F CB -0.753 38.052 39.000 -0.324 0.000 1.240 99 F HN -0.269 nan 8.300 nan 0.000 0.519 100 P HA 0.366 nan 4.420 nan 0.000 0.276 100 P C -0.863 176.279 177.300 -0.263 0.000 1.252 100 P CA -0.130 62.540 63.100 -0.717 0.000 0.802 100 P CB 1.914 33.221 31.700 -0.655 0.000 1.035 101 I N 1.305 121.719 120.570 -0.261 0.000 2.533 101 I HA 0.370 4.541 4.170 0.000 0.000 0.290 101 I C 0.437 176.439 176.117 -0.191 0.000 1.056 101 I CA -1.112 60.047 61.300 -0.235 0.000 1.057 101 I CB 2.008 39.754 38.000 -0.425 0.000 1.240 101 I HN 0.148 nan 8.210 nan 0.000 0.423 102 I N 4.679 125.175 120.570 -0.125 0.000 2.474 102 I HA 0.343 4.513 4.170 0.000 0.000 0.287 102 I C 0.589 176.785 176.117 0.132 0.000 1.048 102 I CA -0.190 61.096 61.300 -0.024 0.000 1.383 102 I CB 1.318 39.293 38.000 -0.042 0.000 1.412 102 I HN 0.625 nan 8.210 nan 0.000 0.531 103 A N 4.340 127.258 122.820 0.164 0.000 2.280 103 A HA 0.327 4.647 4.320 0.000 0.000 0.320 103 A C -0.332 177.281 177.584 0.049 0.000 1.366 103 A CA -0.340 51.801 52.037 0.174 0.000 0.938 103 A CB 0.158 19.179 19.000 0.035 0.000 1.157 103 A HN 0.720 nan 8.150 nan 0.000 0.536 104 D N 3.641 124.065 120.400 0.039 0.000 3.018 104 D HA 0.264 4.904 4.640 0.000 0.000 0.331 104 D C -2.286 174.004 176.300 -0.016 0.000 1.334 104 D CA -1.689 52.314 54.000 0.004 0.000 0.900 104 D CB 0.713 41.515 40.800 0.003 0.000 1.059 104 D HN 0.316 nan 8.370 nan 0.000 0.498 105 P HA 0.040 nan 4.420 nan 0.000 0.272 105 P C 0.113 177.395 177.300 -0.030 0.000 1.230 105 P CA 0.223 63.303 63.100 -0.034 0.000 0.788 105 P CB 1.170 32.853 31.700 -0.028 0.000 0.949 106 Q N 0.291 120.068 119.800 -0.039 0.000 2.404 106 Q HA -0.189 4.151 4.340 0.000 0.000 0.151 106 Q C 1.135 177.115 176.000 -0.033 0.000 0.589 106 Q CA 1.706 57.489 55.803 -0.033 0.000 1.298 106 Q CB -2.704 26.020 28.738 -0.022 0.000 1.175 106 Q HN 0.993 nan 8.270 nan 0.000 1.025 107 G N -0.145 108.635 108.800 -0.033 0.000 2.198 107 G HA2 -0.385 3.575 3.960 0.000 0.000 0.260 107 G HA3 -0.385 3.575 3.960 0.000 0.000 0.260 107 G C 0.772 175.664 174.900 -0.014 0.000 1.025 107 G CA 1.571 46.657 45.100 -0.024 0.000 0.769 107 G HN 0.407 nan 8.290 nan 0.000 0.507 108 T N -0.052 114.493 114.554 -0.015 0.000 2.622 108 T HA -0.162 4.189 4.350 0.000 0.000 0.266 108 T C 2.593 177.283 174.700 -0.017 0.000 1.047 108 T CA 1.903 63.994 62.100 -0.015 0.000 1.159 108 T CB -0.249 68.609 68.868 -0.015 0.000 0.863 108 T HN 0.327 nan 8.240 nan 0.000 0.422 109 V N 1.763 121.668 119.914 -0.015 0.000 2.407 109 V HA -0.173 3.947 4.120 0.000 0.000 0.248 109 V C 2.871 178.956 176.094 -0.014 0.000 1.055 109 V CA 1.578 63.865 62.300 -0.021 0.000 1.049 109 V CB -1.301 30.517 31.823 -0.007 0.000 0.662 109 V HN 0.552 nan 8.190 nan 0.000 0.455 110 A N 0.148 122.972 122.820 0.006 0.000 1.917 110 A HA -0.269 4.051 4.320 0.000 0.000 0.219 110 A C 2.401 180.015 177.584 0.051 0.000 1.182 110 A CA 2.124 54.184 52.037 0.037 0.000 0.633 110 A CB -0.480 18.540 19.000 0.034 0.000 0.819 110 A HN 0.543 nan 8.150 nan 0.000 0.448 111 R N -1.594 118.920 120.500 0.024 0.000 2.073 111 R HA -0.041 4.299 4.340 0.000 0.000 0.229 111 R C 2.430 178.737 176.300 0.012 0.000 1.120 111 R CA 1.250 57.365 56.100 0.024 0.000 0.967 111 R CB -0.263 30.040 30.300 0.006 0.000 0.862 111 R HN 0.428 nan 8.270 nan 0.000 0.436 112 R N 1.071 121.558 120.500 -0.022 0.000 2.139 112 R HA -0.077 4.264 4.340 0.000 0.000 0.243 112 R C 1.501 177.760 176.300 -0.070 0.000 1.145 112 R CA 1.356 57.418 56.100 -0.063 0.000 0.976 112 R CB -0.131 30.104 30.300 -0.108 0.000 0.866 112 R HN 0.198 nan 8.270 nan 0.000 0.449 113 L N -1.167 120.033 121.223 -0.038 0.000 2.693 113 L HA 0.352 4.693 4.340 0.000 0.000 0.235 113 L C 0.748 177.782 176.870 0.274 0.000 1.127 113 L CA 0.096 54.949 54.840 0.023 0.000 0.914 113 L CB 0.370 42.319 42.059 -0.183 0.000 1.193 113 L HN 0.389 nan 8.230 nan 0.000 0.502 114 G N 1.489 110.401 108.800 0.186 0.000 2.371 114 G HA2 -0.279 3.681 3.960 0.000 0.000 0.299 114 G HA3 -0.279 3.681 3.960 0.000 0.000 0.299 114 G C 0.487 175.617 174.900 0.383 0.000 1.014 114 G CA 0.250 45.477 45.100 0.212 0.000 1.097 114 G HN 0.394 nan 8.290 nan 0.000 0.512 115 L N -1.101 120.336 121.223 0.356 0.000 2.628 115 L HA 0.343 4.683 4.340 0.000 0.000 0.229 115 L C 1.073 178.131 176.870 0.313 0.000 1.137 115 L CA 0.041 55.120 54.840 0.397 0.000 0.909 115 L CB 0.172 42.406 42.059 0.291 0.000 1.137 115 L HN 0.278 nan 8.230 nan 0.000 0.470 116 L N -0.124 121.288 121.223 0.314 0.000 2.276 116 L HA 0.372 4.712 4.340 0.000 0.000 0.286 116 L C 0.034 177.110 176.870 0.344 0.000 1.024 116 L CA -0.256 54.730 54.840 0.244 0.000 0.826 116 L CB 0.671 42.803 42.059 0.122 0.000 1.211 116 L HN 0.138 nan 8.230 nan 0.000 0.422 117 H N 1.045 120.148 119.070 0.056 0.000 2.748 117 H HA 0.351 4.907 4.556 0.000 0.000 0.315 117 H C 0.909 176.252 175.328 0.025 0.000 1.429 117 H CA -0.600 55.464 56.048 0.027 0.000 1.444 117 H CB 1.672 31.450 29.762 0.027 0.000 1.827 117 H HN 0.669 nan 8.280 nan 0.000 0.754 118 A N 0.505 123.410 122.820 0.141 0.000 1.986 118 A HA -0.222 4.099 4.320 0.000 0.000 0.220 118 A C 1.928 179.558 177.584 0.077 0.000 1.171 118 A CA 1.907 53.989 52.037 0.075 0.000 0.640 118 A CB -0.630 18.397 19.000 0.045 0.000 0.811 118 A HN 0.775 nan 8.150 nan 0.000 0.451 119 E N -0.418 119.840 120.200 0.096 0.000 2.031 119 E HA -0.077 4.273 4.350 0.000 0.000 0.193 119 E C 0.880 177.525 176.600 0.076 0.000 0.994 119 E CA 1.171 57.616 56.400 0.076 0.000 0.800 119 E CB -0.101 29.645 29.700 0.076 0.000 0.752 119 E HN 0.454 nan 8.360 nan 0.000 0.447 120 S N -1.588 114.168 115.700 0.093 0.000 2.521 120 S HA 0.506 4.976 4.470 0.000 0.000 0.295 120 S C -0.124 174.523 174.600 0.079 0.000 1.098 120 S CA -0.312 57.945 58.200 0.096 0.000 0.999 120 S CB 1.838 65.123 63.200 0.142 0.000 1.034 120 S HN 0.163 nan 8.310 nan 0.000 0.483 121 A N 2.907 125.755 122.820 0.047 0.000 2.308 121 A HA 0.218 4.538 4.320 0.000 0.000 0.217 121 A C 1.652 179.223 177.584 -0.022 0.000 1.216 121 A CA 0.949 52.999 52.037 0.021 0.000 0.864 121 A CB -0.496 18.510 19.000 0.010 0.000 0.902 121 A HN 0.994 nan 8.150 nan 0.000 0.499 122 T N -4.045 110.474 114.554 -0.059 0.000 2.999 122 T HA 0.223 4.573 4.350 0.000 0.000 0.247 122 T C 0.539 174.992 174.700 -0.412 0.000 1.012 122 T CA 0.068 62.025 62.100 -0.239 0.000 1.048 122 T CB -0.142 68.528 68.868 -0.329 0.000 1.020 122 T HN 0.402 nan 8.240 nan 0.000 0.478 123 H N 2.480 121.557 119.070 0.011 0.000 2.524 123 H HA 0.467 5.024 4.556 0.000 0.000 0.353 123 H C 0.083 175.424 175.328 0.022 0.000 1.136 123 H CA -0.405 55.644 56.048 0.002 0.000 1.193 123 H CB 1.763 31.522 29.762 -0.005 0.000 1.558 123 H HN 0.369 nan 8.280 nan 0.000 0.515 124 T N -0.594 114.033 114.554 0.122 0.000 2.900 124 T HA 0.205 4.555 4.350 0.000 0.000 0.307 124 T C 0.885 175.651 174.700 0.109 0.000 1.065 124 T CA -0.582 61.582 62.100 0.107 0.000 1.105 124 T CB 1.123 70.044 68.868 0.089 0.000 0.979 124 T HN 0.253 nan 8.240 nan 0.000 0.544 125 V N 1.894 121.855 119.914 0.078 0.000 3.653 125 V HA 0.370 4.490 4.120 0.000 0.000 0.282 125 V C 0.755 176.931 176.094 0.135 0.000 0.993 125 V CA -0.958 61.372 62.300 0.050 0.000 0.986 125 V CB 0.771 32.502 31.823 -0.153 0.000 1.249 125 V HN 0.958 nan 8.190 nan 0.000 0.423 126 R N 1.421 122.023 120.500 0.171 0.000 2.593 126 R HA 0.414 4.754 4.340 0.000 0.000 0.282 126 R C 0.093 176.515 176.300 0.204 0.000 1.300 126 R CA 0.123 56.360 56.100 0.228 0.000 1.221 126 R CB 0.310 30.758 30.300 0.246 0.000 1.157 126 R HN 0.815 nan 8.270 nan 0.000 0.555 127 G N 0.689 109.597 108.800 0.181 0.000 2.462 127 G HA2 0.532 4.492 3.960 0.000 0.000 0.319 127 G HA3 0.532 4.492 3.960 0.000 0.000 0.319 127 G C -0.811 174.149 174.900 0.101 0.000 1.171 127 G CA -0.351 44.773 45.100 0.040 0.000 0.920 127 G HN 0.231 nan 8.290 nan 0.000 0.499 128 V N 0.305 120.159 119.914 -0.101 0.000 2.733 128 V HA 0.488 4.608 4.120 0.000 0.000 0.306 128 V C -1.463 174.529 176.094 -0.171 0.000 1.084 128 V CA -0.659 61.656 62.300 0.024 0.000 0.905 128 V CB 1.667 33.489 31.823 -0.003 0.000 1.010 128 V HN 0.602 nan 8.190 nan 0.000 0.424 129 F N 4.561 124.508 119.950 -0.006 0.000 2.499 129 F HA 0.609 5.136 4.527 0.001 0.000 0.333 129 F C -0.052 175.693 175.800 -0.092 0.000 1.138 129 F CA -0.812 57.182 58.000 -0.010 0.000 0.945 129 F CB 1.732 40.793 39.000 0.101 0.000 1.181 129 F HN 0.214 nan 8.300 nan 0.000 0.435 130 I N 4.997 125.590 120.570 0.038 0.000 2.325 130 I HA 0.378 4.548 4.170 0.000 0.000 0.291 130 I C -0.307 175.721 176.117 -0.149 0.000 1.019 130 I CA -0.597 60.697 61.300 -0.010 0.000 1.302 130 I CB 0.930 38.986 38.000 0.093 0.000 1.401 130 I HN 0.165 nan 8.210 nan 0.000 0.485 131 V N 5.782 125.437 119.914 -0.432 0.000 2.540 131 V HA 0.251 4.371 4.120 0.000 0.000 0.302 131 V C -0.047 175.594 176.094 -0.754 0.000 1.035 131 V CA -0.841 61.068 62.300 -0.652 0.000 0.873 131 V CB 2.083 33.178 31.823 -1.213 0.000 0.992 131 V HN 0.801 nan 8.190 nan 0.000 0.428 132 D N 4.066 123.879 120.400 -0.978 0.000 2.433 132 D HA 0.342 4.983 4.640 0.000 0.000 0.255 132 D C 1.082 176.830 176.300 -0.919 0.000 1.226 132 D CA -0.075 52.872 54.000 -1.755 0.000 1.015 132 D CB 1.101 40.904 40.800 -1.662 0.000 1.091 132 D HN 0.544 nan 8.370 nan 0.000 0.527 133 A N -0.602 121.741 122.820 -0.796 0.000 2.239 133 A HA -0.028 4.292 4.320 0.000 0.000 0.209 133 A C 1.690 179.210 177.584 -0.106 0.000 1.171 133 A CA 0.469 52.395 52.037 -0.185 0.000 0.768 133 A CB -0.630 18.403 19.000 0.054 0.000 0.790 133 A HN 0.497 nan 8.150 nan 0.000 0.478 134 R N -1.789 118.602 120.500 -0.181 0.000 2.365 134 R HA 0.283 4.623 4.340 0.000 0.000 0.223 134 R C 1.157 177.425 176.300 -0.053 0.000 0.899 134 R CA 0.577 56.625 56.100 -0.086 0.000 1.059 134 R CB 0.347 30.590 30.300 -0.095 0.000 1.086 134 R HN 0.580 nan 8.270 nan 0.000 0.522 135 G N 0.875 109.623 108.800 -0.086 0.000 2.132 135 G HA2 -0.231 3.730 3.960 0.000 0.000 0.234 135 G HA3 -0.231 3.730 3.960 0.000 0.000 0.234 135 G C -0.034 174.860 174.900 -0.010 0.000 0.989 135 G CA -0.052 45.052 45.100 0.007 0.000 0.676 135 G HN 0.110 nan 8.290 nan 0.000 0.522 136 V N 1.526 121.368 119.914 -0.121 0.000 2.481 136 V HA 0.500 4.620 4.120 0.000 0.000 0.286 136 V C 1.162 177.187 176.094 -0.115 0.000 1.042 136 V CA -0.778 61.471 62.300 -0.086 0.000 0.928 136 V CB 1.691 33.449 31.823 -0.109 0.000 0.986 136 V HN 0.308 nan 8.190 nan 0.000 0.462 137 I N 5.773 126.344 120.570 0.001 0.000 2.471 137 I HA 0.234 4.404 4.170 0.000 0.000 0.286 137 I C 1.151 177.259 176.117 -0.014 0.000 1.079 137 I CA -0.132 61.193 61.300 0.042 0.000 1.398 137 I CB 0.634 38.744 38.000 0.183 0.000 1.403 137 I HN 0.634 nan 8.210 nan 0.000 0.530 138 R N 3.255 123.730 120.500 -0.042 0.000 2.250 138 R HA 0.297 4.637 4.340 0.000 0.000 0.194 138 R C -0.047 176.262 176.300 0.014 0.000 0.927 138 R CA 0.396 56.482 56.100 -0.022 0.000 1.052 138 R CB 0.440 30.725 30.300 -0.025 0.000 1.055 138 R HN 0.542 nan 8.270 nan 0.000 0.537 139 T N 0.810 115.368 114.554 0.006 0.000 2.942 139 T HA 0.545 4.895 4.350 0.000 0.000 0.327 139 T C -1.010 173.625 174.700 -0.107 0.000 1.360 139 T CA -0.534 61.556 62.100 -0.016 0.000 1.055 139 T CB 2.445 71.322 68.868 0.016 0.000 1.261 139 T HN -0.122 nan 8.240 nan 0.000 0.485 140 M N 3.175 122.676 119.600 -0.165 0.000 2.326 140 M HA 0.569 5.049 4.480 0.000 0.000 0.292 140 M C -1.536 174.589 176.300 -0.291 0.000 1.081 140 M CA -0.653 54.395 55.300 -0.420 0.000 0.919 140 M CB 2.110 34.423 32.600 -0.478 0.000 1.634 140 M HN 0.282 nan 8.290 nan 0.000 0.451 141 L N 2.763 123.752 121.223 -0.391 0.000 2.365 141 L HA 0.599 4.939 4.340 0.000 0.000 0.273 141 L C -1.591 175.114 176.870 -0.275 0.000 1.000 141 L CA -0.803 53.961 54.840 -0.126 0.000 0.819 141 L CB 1.729 43.833 42.059 0.075 0.000 1.284 141 L HN 0.607 nan 8.230 nan 0.000 0.418 142 Y N 1.715 122.099 120.300 0.140 0.000 2.426 142 Y HA 0.453 5.003 4.550 0.000 0.000 0.325 142 Y C -0.619 175.375 175.900 0.155 0.000 0.989 142 Y CA -0.537 57.646 58.100 0.139 0.000 1.284 142 Y CB 1.023 39.552 38.460 0.114 0.000 1.104 142 Y HN 0.319 nan 8.280 nan 0.000 0.481 143 Y N 4.799 125.165 120.300 0.110 0.000 2.403 143 Y HA 0.472 5.023 4.550 0.000 0.000 0.323 143 Y C -2.019 173.926 175.900 0.076 0.000 1.226 143 Y CA -2.591 55.562 58.100 0.089 0.000 1.235 143 Y CB 1.114 39.619 38.460 0.076 0.000 1.248 143 Y HN 0.326 nan 8.280 nan 0.000 0.489 144 P HA 0.110 nan 4.420 nan 0.000 0.284 144 P C 0.206 177.592 177.300 0.143 0.000 1.292 144 P CA -0.310 62.863 63.100 0.121 0.000 0.800 144 P CB 1.039 32.786 31.700 0.078 0.000 1.188 145 M N 0.218 119.879 119.600 0.103 0.000 2.117 145 M HA -0.122 4.358 4.480 0.000 0.000 0.262 145 M C 1.753 178.112 176.300 0.099 0.000 1.065 145 M CA 1.940 57.300 55.300 0.100 0.000 1.114 145 M CB -1.710 30.931 32.600 0.068 0.000 1.361 145 M HN 0.468 nan 8.290 nan 0.000 0.408 146 E N 0.452 120.703 120.200 0.085 0.000 2.511 146 E HA -0.006 4.345 4.350 0.000 0.000 0.196 146 E C 0.495 177.152 176.600 0.094 0.000 1.066 146 E CA 0.301 56.746 56.400 0.076 0.000 0.871 146 E CB -0.054 29.679 29.700 0.056 0.000 0.863 146 E HN 0.412 nan 8.360 nan 0.000 0.520 147 L N 1.352 122.656 121.223 0.134 0.000 2.376 147 L HA 0.525 4.865 4.340 0.000 0.000 0.275 147 L C -0.152 176.847 176.870 0.215 0.000 0.987 147 L CA -0.639 54.302 54.840 0.168 0.000 0.828 147 L CB 1.727 43.895 42.059 0.182 0.000 1.249 147 L HN 0.034 nan 8.230 nan 0.000 0.409 148 G N 4.084 112.972 108.800 0.147 0.000 2.432 148 G HA2 0.372 4.333 3.960 0.000 0.000 0.257 148 G HA3 0.372 4.333 3.960 0.000 0.000 0.257 148 G C -0.087 174.820 174.900 0.011 0.000 1.238 148 G CA -0.474 44.678 45.100 0.087 0.000 0.838 148 G HN 0.684 nan 8.290 nan 0.000 0.547 149 R N -0.363 120.017 120.500 -0.201 0.000 2.774 149 R HA 0.219 4.559 4.340 0.000 0.000 0.269 149 R C -0.219 175.913 176.300 -0.280 0.000 1.068 149 R CA -0.575 55.225 56.100 -0.501 0.000 1.180 149 R CB 0.495 30.398 30.300 -0.663 0.000 1.077 149 R HN 0.336 nan 8.270 nan 0.000 0.513 150 L N 2.694 123.766 121.223 -0.252 0.000 2.353 150 L HA 0.140 4.481 4.340 0.000 0.000 0.269 150 L C 0.496 177.219 176.870 -0.246 0.000 1.085 150 L CA 0.149 54.893 54.840 -0.160 0.000 0.938 150 L CB 1.173 43.207 42.059 -0.041 0.000 1.312 150 L HN 0.548 nan 8.230 nan 0.000 0.429 151 V N 2.626 122.317 119.914 -0.371 0.000 2.380 151 V HA -0.262 3.859 4.120 0.000 0.000 0.251 151 V C 1.765 177.674 176.094 -0.309 0.000 1.063 151 V CA 1.959 63.962 62.300 -0.496 0.000 1.055 151 V CB -0.644 30.711 31.823 -0.781 0.000 0.657 151 V HN 0.716 nan 8.190 nan 0.000 0.455 152 D N -0.251 120.002 120.400 -0.245 0.000 2.218 152 D HA -0.184 4.456 4.640 0.000 0.000 0.204 152 D C 2.202 178.395 176.300 -0.178 0.000 0.976 152 D CA 1.474 55.337 54.000 -0.229 0.000 0.853 152 D CB 0.015 40.746 40.800 -0.116 0.000 0.939 152 D HN 0.571 nan 8.370 nan 0.000 0.481 153 E N 0.766 120.899 120.200 -0.110 0.000 2.152 153 E HA -0.109 4.241 4.350 0.000 0.000 0.192 153 E C 1.886 178.458 176.600 -0.047 0.000 0.983 153 E CA 0.526 56.899 56.400 -0.044 0.000 0.818 153 E CB -0.228 29.471 29.700 -0.002 0.000 0.758 153 E HN 0.149 nan 8.360 nan 0.000 0.467 154 I N 0.365 120.893 120.570 -0.069 0.000 2.394 154 I HA -0.195 3.975 4.170 0.000 0.000 0.251 154 I C 2.211 178.321 176.117 -0.012 0.000 1.136 154 I CA 0.847 62.156 61.300 0.015 0.000 1.425 154 I CB -0.309 37.748 38.000 0.095 0.000 1.079 154 I HN 0.165 nan 8.210 nan 0.000 0.425 155 L N -0.309 120.771 121.223 -0.239 0.000 2.027 155 L HA -0.182 4.158 4.340 0.000 0.000 0.206 155 L C 2.751 179.407 176.870 -0.358 0.000 1.074 155 L CA 1.272 55.728 54.840 -0.639 0.000 0.745 155 L CB -0.464 40.788 42.059 -1.344 0.000 0.898 155 L HN 0.180 nan 8.230 nan 0.000 0.433 156 R N 0.504 120.932 120.500 -0.121 0.000 2.096 156 R HA -0.160 4.180 4.340 0.000 0.000 0.235 156 R C 2.280 178.648 176.300 0.112 0.000 1.127 156 R CA 1.389 57.588 56.100 0.164 0.000 0.968 156 R CB -0.212 30.193 30.300 0.176 0.000 0.861 156 R HN 0.307 nan 8.270 nan 0.000 0.440 157 I N 0.222 120.823 120.570 0.052 0.000 2.179 157 I HA -0.280 3.890 4.170 0.000 0.000 0.242 157 I C 2.253 178.393 176.117 0.038 0.000 1.088 157 I CA 1.151 62.486 61.300 0.058 0.000 1.357 157 I CB -0.201 37.834 38.000 0.059 0.000 1.051 157 I HN 0.030 nan 8.210 nan 0.000 0.409 158 V N 0.935 120.852 119.914 0.005 0.000 2.295 158 V HA -0.321 3.799 4.120 0.000 0.000 0.246 158 V C 2.505 178.478 176.094 -0.202 0.000 1.049 158 V CA 2.128 64.376 62.300 -0.086 0.000 1.024 158 V CB -0.759 31.014 31.823 -0.083 0.000 0.648 158 V HN 0.418 nan 8.190 nan 0.000 0.447 159 K N 0.308 120.653 120.400 -0.092 0.000 2.057 159 K HA -0.166 4.154 4.320 0.000 0.000 0.207 159 K C 2.202 178.765 176.600 -0.061 0.000 1.049 159 K CA 1.517 57.770 56.287 -0.056 0.000 0.931 159 K CB -0.361 32.224 32.500 0.143 0.000 0.714 159 K HN 0.411 nan 8.250 nan 0.000 0.440 160 A N 1.121 123.936 122.820 -0.007 0.000 1.877 160 A HA -0.160 4.160 4.320 0.000 0.000 0.216 160 A C 2.018 179.517 177.584 -0.142 0.000 1.186 160 A CA 1.292 53.256 52.037 -0.122 0.000 0.620 160 A CB -0.676 18.305 19.000 -0.033 0.000 0.822 160 A HN 0.308 nan 8.150 nan 0.000 0.443 161 L N -0.259 120.929 121.223 -0.058 0.000 2.079 161 L HA -0.164 4.177 4.340 0.000 0.000 0.210 161 L C 2.371 179.256 176.870 0.025 0.000 1.081 161 L CA 2.049 56.909 54.840 0.034 0.000 0.752 161 L CB -0.532 41.640 42.059 0.188 0.000 0.896 161 L HN 0.369 nan 8.230 nan 0.000 0.433 162 K N -1.253 119.047 120.400 -0.166 0.000 2.103 162 K HA -0.094 4.226 4.320 0.000 0.000 0.204 162 K C 2.102 178.650 176.600 -0.086 0.000 1.052 162 K CA 0.860 57.038 56.287 -0.182 0.000 0.945 162 K CB -0.131 32.125 32.500 -0.407 0.000 0.722 162 K HN 0.239 nan 8.250 nan 0.000 0.443 163 L N 0.055 121.203 121.223 -0.126 0.000 1.994 163 L HA -0.155 4.185 4.340 0.000 0.000 0.208 163 L C 2.490 179.292 176.870 -0.113 0.000 1.071 163 L CA 1.563 56.325 54.840 -0.130 0.000 0.745 163 L CB -0.906 41.012 42.059 -0.236 0.000 0.892 163 L HN 0.378 nan 8.230 nan 0.000 0.431 164 G N -0.397 108.321 108.800 -0.137 0.000 2.505 164 G HA2 -0.318 3.642 3.960 0.000 0.000 0.220 164 G HA3 -0.318 3.642 3.960 0.000 0.000 0.220 164 G C 1.140 176.023 174.900 -0.027 0.000 1.145 164 G CA 1.219 46.260 45.100 -0.098 0.000 0.761 164 G HN 0.351 nan 8.290 nan 0.000 0.571 165 D N 0.537 120.950 120.400 0.021 0.000 2.117 165 D HA -0.094 4.547 4.640 0.000 0.000 0.198 165 D C 3.035 179.360 176.300 0.041 0.000 0.982 165 D CA 1.575 55.609 54.000 0.058 0.000 0.828 165 D CB -0.408 40.473 40.800 0.136 0.000 0.967 165 D HN 0.476 nan 8.370 nan 0.000 0.464 166 S N 0.385 116.102 115.700 0.028 0.000 2.355 166 S HA -0.104 4.366 4.470 0.000 0.000 0.222 166 S C 1.746 176.354 174.600 0.014 0.000 1.031 166 S CA 0.605 58.818 58.200 0.023 0.000 0.993 166 S CB -0.304 62.903 63.200 0.011 0.000 0.859 166 S HN 0.058 nan 8.310 nan 0.000 0.453 167 L N 1.244 122.466 121.223 -0.003 0.000 2.591 167 L HA 0.346 4.686 4.340 0.000 0.000 0.228 167 L C 0.392 177.265 176.870 0.006 0.000 1.133 167 L CA 0.396 55.237 54.840 0.001 0.000 0.880 167 L CB -1.060 40.990 42.059 -0.015 0.000 1.033 167 L HN 0.215 nan 8.230 nan 0.000 0.450 168 K N 0.532 120.935 120.400 0.004 0.000 3.150 168 K HA -0.206 4.114 4.320 0.000 0.000 0.267 168 K C -0.112 176.482 176.600 -0.011 0.000 1.028 168 K CA 0.534 56.825 56.287 0.007 0.000 0.753 168 K CB -1.417 31.097 32.500 0.024 0.000 1.288 168 K HN 0.278 nan 8.250 nan 0.000 0.473 169 R N -0.786 119.692 120.500 -0.037 0.000 2.837 169 R HA 0.697 5.037 4.340 0.000 0.000 0.271 169 R C -0.308 175.940 176.300 -0.088 0.000 0.993 169 R CA -0.473 55.589 56.100 -0.062 0.000 0.931 169 R CB 2.042 32.295 30.300 -0.078 0.000 1.206 169 R HN 0.218 nan 8.270 nan 0.000 0.474 170 A N 1.163 123.927 122.820 -0.093 0.000 2.312 170 A HA 0.604 4.924 4.320 0.000 0.000 0.328 170 A C -0.445 177.045 177.584 -0.156 0.000 1.158 170 A CA -0.593 51.382 52.037 -0.104 0.000 0.821 170 A CB 1.094 20.044 19.000 -0.084 0.000 1.170 170 A HN 0.319 nan 8.150 nan 0.000 0.490 171 V N 4.141 123.950 119.914 -0.174 0.000 2.370 171 V HA 0.390 4.510 4.120 0.000 0.000 0.279 171 V C -1.747 174.290 176.094 -0.096 0.000 1.029 171 V CA -1.166 60.993 62.300 -0.235 0.000 0.870 171 V CB 0.989 32.639 31.823 -0.289 0.000 0.984 171 V HN 0.933 nan 8.190 nan 0.000 0.451 172 P HA 0.283 nan 4.420 nan 0.000 0.272 172 P C -0.282 177.063 177.300 0.075 0.000 1.240 172 P CA -0.281 62.827 63.100 0.013 0.000 0.791 172 P CB 0.874 32.596 31.700 0.036 0.000 0.978 173 A N 1.567 124.413 122.820 0.042 0.000 2.546 173 A HA 0.057 4.377 4.320 0.000 0.000 0.243 173 A C 0.823 178.454 177.584 0.079 0.000 1.063 173 A CA 0.512 52.580 52.037 0.052 0.000 0.757 173 A CB -0.873 18.143 19.000 0.026 0.000 0.991 173 A HN 0.740 nan 8.150 nan 0.000 0.503 174 D N -0.615 119.837 120.400 0.087 0.000 3.079 174 D HA -0.185 4.456 4.640 0.000 0.000 0.214 174 D C -0.126 176.230 176.300 0.092 0.000 1.145 174 D CA 1.526 55.568 54.000 0.071 0.000 0.958 174 D CB -1.837 38.977 40.800 0.023 0.000 1.117 174 D HN 0.820 nan 8.370 nan 0.000 0.416 175 W N 3.210 124.495 121.300 -0.025 0.000 2.293 175 W HA 0.117 4.777 4.660 0.001 0.000 0.342 175 W C -1.451 175.054 176.519 -0.024 0.000 1.274 175 W CA -0.454 56.875 57.345 -0.028 0.000 1.290 175 W CB 0.461 29.906 29.460 -0.025 0.000 1.176 175 W HN -0.102 nan 8.180 nan 0.000 0.570 176 P HA 0.048 nan 4.420 nan 0.000 0.249 176 P C -0.586 176.355 177.300 -0.598 0.000 1.544 176 P CA 0.422 62.621 63.100 -1.503 0.000 0.932 176 P CB 0.182 30.795 31.700 -1.811 0.000 1.524 177 N N 0.791 119.304 118.700 -0.311 0.000 2.598 177 N HA 0.059 4.799 4.740 0.000 0.000 0.309 177 N C -0.051 175.403 175.510 -0.093 0.000 1.645 177 N CA -0.167 52.776 53.050 -0.178 0.000 0.936 177 N CB -0.146 38.258 38.487 -0.139 0.000 1.323 177 N HN 0.241 nan 8.380 nan 0.000 0.497 178 N N 1.028 119.688 118.700 -0.066 0.000 2.497 178 N HA -0.013 4.728 4.740 0.000 0.000 0.268 178 N C 0.488 175.968 175.510 -0.051 0.000 1.171 178 N CA 0.182 53.217 53.050 -0.025 0.000 0.948 178 N CB 1.165 39.660 38.487 0.014 0.000 1.069 178 N HN 0.039 nan 8.380 nan 0.000 0.460 179 E N 2.887 123.062 120.200 -0.041 0.000 2.333 179 E HA -0.050 4.300 4.350 0.000 0.000 0.198 179 E C 1.111 177.671 176.600 -0.067 0.000 1.007 179 E CA 0.998 57.370 56.400 -0.046 0.000 0.845 179 E CB 0.199 29.881 29.700 -0.030 0.000 0.766 179 E HN 0.657 nan 8.360 nan 0.000 0.507 180 I N -0.404 120.111 120.570 -0.091 0.000 2.729 180 I HA 0.022 4.192 4.170 0.000 0.000 0.256 180 I C 1.736 177.686 176.117 -0.279 0.000 1.115 180 I CA 0.605 61.808 61.300 -0.162 0.000 1.446 180 I CB 0.202 38.117 38.000 -0.141 0.000 1.176 180 I HN 0.070 nan 8.210 nan 0.000 0.446 181 I N -2.259 118.122 120.570 -0.316 0.000 4.050 181 I HA 0.548 4.718 4.170 0.000 0.000 0.327 181 I C 1.132 177.159 176.117 -0.149 0.000 1.473 181 I CA 0.013 61.059 61.300 -0.424 0.000 1.124 181 I CB 0.251 37.628 38.000 -1.039 0.000 1.129 181 I HN 0.258 nan 8.210 nan 0.000 0.428 182 G N 3.720 112.466 108.800 -0.090 0.000 2.620 182 G HA2 -0.404 3.556 3.960 0.000 0.000 0.315 182 G HA3 -0.404 3.556 3.960 0.000 0.000 0.315 182 G C 0.822 175.695 174.900 -0.045 0.000 1.179 182 G CA 0.864 45.927 45.100 -0.061 0.000 0.971 182 G HN 0.713 nan 8.290 nan 0.000 0.544 183 E N 2.826 123.018 120.200 -0.013 0.000 2.465 183 E HA 0.350 4.700 4.350 0.000 0.000 0.195 183 E C 1.102 177.997 176.600 0.491 0.000 1.028 183 E CA 0.829 57.254 56.400 0.042 0.000 0.899 183 E CB -0.312 29.326 29.700 -0.104 0.000 1.032 183 E HN 1.059 nan 8.360 nan 0.000 0.468 184 G N 1.290 110.284 108.800 0.324 0.000 2.527 184 G HA2 0.414 4.374 3.960 0.000 0.000 0.248 184 G HA3 0.414 4.374 3.960 0.000 0.000 0.248 184 G C -0.390 174.684 174.900 0.291 0.000 1.231 184 G CA -0.463 44.853 45.100 0.360 0.000 0.838 184 G HN 0.182 nan 8.290 nan 0.000 0.570 185 L N 0.828 122.193 121.223 0.237 0.000 2.334 185 L HA 0.446 4.786 4.340 0.000 0.000 0.276 185 L C 0.059 177.004 176.870 0.125 0.000 1.014 185 L CA -0.839 54.033 54.840 0.053 0.000 0.815 185 L CB 2.080 44.102 42.059 -0.063 0.000 1.268 185 L HN 0.337 nan 8.230 nan 0.000 0.428 186 I N 2.356 122.946 120.570 0.034 0.000 2.441 186 I HA 0.140 4.310 4.170 0.000 0.000 0.287 186 I C -0.048 176.052 176.117 -0.027 0.000 1.049 186 I CA -0.497 60.830 61.300 0.045 0.000 1.381 186 I CB 1.525 39.489 38.000 -0.060 0.000 1.409 186 I HN 0.213 nan 8.210 nan 0.000 0.523 187 V N 8.289 128.163 119.914 -0.067 0.000 2.530 187 V HA 0.157 4.277 4.120 0.000 0.000 0.282 187 V C -2.025 174.017 176.094 -0.087 0.000 1.048 187 V CA -1.592 60.609 62.300 -0.165 0.000 0.997 187 V CB 0.642 32.180 31.823 -0.474 0.000 0.987 187 V HN 0.615 nan 8.190 nan 0.000 0.477 188 P HA 0.071 nan 4.420 nan 0.000 0.260 188 P C -2.216 175.104 177.300 0.034 0.000 1.185 188 P CA -0.535 62.561 63.100 -0.006 0.000 0.763 188 P CB -0.264 31.439 31.700 0.006 0.000 0.776 189 P HA 0.099 nan 4.420 nan 0.000 0.267 189 P C -2.516 174.909 177.300 0.208 0.000 1.200 189 P CA -0.987 62.208 63.100 0.159 0.000 0.772 189 P CB -0.467 31.332 31.700 0.165 0.000 0.855 190 P HA 0.121 nan 4.420 nan 0.000 0.271 190 P C 0.682 178.146 177.300 0.273 0.000 1.218 190 P CA 0.097 63.361 63.100 0.273 0.000 0.780 190 P CB 0.176 32.064 31.700 0.313 0.000 0.901 191 T N -2.902 111.742 114.554 0.151 0.000 3.132 191 T HA 0.275 4.625 4.350 0.000 0.000 0.274 191 T C 0.264 174.998 174.700 0.056 0.000 1.011 191 T CA -0.135 62.035 62.100 0.118 0.000 0.899 191 T CB -0.641 68.276 68.868 0.082 0.000 1.089 191 T HN 0.533 nan 8.240 nan 0.000 0.543 192 T N -2.330 112.233 114.554 0.016 0.000 2.868 192 T HA 0.485 4.835 4.350 0.000 0.000 0.306 192 T C 0.437 175.065 174.700 -0.120 0.000 1.224 192 T CA -0.783 61.294 62.100 -0.038 0.000 1.012 192 T CB 2.124 70.981 68.868 -0.018 0.000 1.221 192 T HN -0.050 nan 8.240 nan 0.000 0.499 193 E N 0.326 120.443 120.200 -0.139 0.000 2.077 193 E HA -0.162 4.188 4.350 0.000 0.000 0.193 193 E C 1.083 177.588 176.600 -0.158 0.000 0.989 193 E CA 1.521 57.802 56.400 -0.200 0.000 0.800 193 E CB -0.026 29.589 29.700 -0.143 0.000 0.746 193 E HN 0.623 nan 8.360 nan 0.000 0.452 194 D N 0.531 120.878 120.400 -0.089 0.000 2.117 194 D HA -0.137 4.503 4.640 0.000 0.000 0.198 194 D C 1.975 178.252 176.300 -0.038 0.000 0.982 194 D CA 0.972 54.938 54.000 -0.056 0.000 0.828 194 D CB -0.206 40.575 40.800 -0.031 0.000 0.967 194 D HN 0.193 nan 8.370 nan 0.000 0.464 195 Q N 0.363 120.149 119.800 -0.023 0.000 2.096 195 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 195 Q C 2.214 178.231 176.000 0.028 0.000 0.982 195 Q CA 1.457 57.272 55.803 0.020 0.000 0.850 195 Q CB -0.148 28.619 28.738 0.048 0.000 0.901 195 Q HN 0.224 nan 8.270 nan 0.000 0.422 196 A N 1.093 123.884 122.820 -0.049 0.000 1.865 196 A HA -0.227 4.093 4.320 0.000 0.000 0.217 196 A C 2.094 179.654 177.584 -0.041 0.000 1.191 196 A CA 1.675 53.658 52.037 -0.089 0.000 0.623 196 A CB -0.403 18.241 19.000 -0.592 0.000 0.826 196 A HN 0.087 nan 8.150 nan 0.000 0.444 197 R N -0.287 120.159 120.500 -0.090 0.000 2.115 197 R HA 0.090 4.431 4.340 0.000 0.000 0.230 197 R C 2.202 178.508 176.300 0.009 0.000 1.111 197 R CA 1.377 57.453 56.100 -0.040 0.000 0.976 197 R CB -0.959 29.306 30.300 -0.059 0.000 0.870 197 R HN 0.477 nan 8.270 nan 0.000 0.445 198 A N -0.041 122.789 122.820 0.016 0.000 1.930 198 A HA -0.139 4.181 4.320 0.000 0.000 0.217 198 A C 2.170 179.790 177.584 0.060 0.000 1.175 198 A CA 1.501 53.557 52.037 0.031 0.000 0.627 198 A CB -0.416 18.602 19.000 0.030 0.000 0.815 198 A HN 0.307 nan 8.150 nan 0.000 0.443 199 R N -1.283 119.276 120.500 0.099 0.000 2.073 199 R HA -0.041 4.299 4.340 0.000 0.000 0.229 199 R C 1.909 178.289 176.300 0.134 0.000 1.120 199 R CA 1.564 57.754 56.100 0.151 0.000 0.967 199 R CB -0.231 30.197 30.300 0.213 0.000 0.862 199 R HN 0.351 nan 8.270 nan 0.000 0.436 200 M N 0.664 120.339 119.600 0.125 0.000 2.296 200 M HA -0.079 4.401 4.480 0.000 0.000 0.265 200 M C 1.221 177.555 176.300 0.056 0.000 1.064 200 M CA 1.506 56.869 55.300 0.105 0.000 1.109 200 M CB -0.368 32.304 32.600 0.121 0.000 1.396 200 M HN 0.221 nan 8.290 nan 0.000 0.430 201 E N -0.328 119.897 120.200 0.042 0.000 2.489 201 E HA -0.027 4.324 4.350 0.000 0.000 0.193 201 E C 1.781 178.384 176.600 0.004 0.000 1.057 201 E CA 0.649 57.060 56.400 0.018 0.000 0.866 201 E CB 0.154 29.862 29.700 0.012 0.000 0.916 201 E HN 0.490 nan 8.360 nan 0.000 0.500 202 S N -0.740 114.964 115.700 0.006 0.000 2.470 202 S HA 0.086 4.556 4.470 0.000 0.000 0.222 202 S C 1.854 176.421 174.600 -0.056 0.000 1.024 202 S CA 0.363 58.546 58.200 -0.028 0.000 0.931 202 S CB 0.105 63.285 63.200 -0.034 0.000 0.791 202 S HN 0.263 nan 8.310 nan 0.000 0.513 203 G N 1.787 110.566 108.800 -0.036 0.000 2.269 203 G HA2 -0.403 3.557 3.960 0.000 0.000 0.277 203 G HA3 -0.403 3.557 3.960 0.000 0.000 0.277 203 G C 0.591 175.419 174.900 -0.119 0.000 1.008 203 G CA 0.807 45.873 45.100 -0.057 0.000 0.774 203 G HN 0.662 nan 8.290 nan 0.000 0.511 204 Q N -1.590 118.097 119.800 -0.188 0.000 2.230 204 Q HA 0.103 4.443 4.340 0.000 0.000 0.202 204 Q C 0.580 176.241 176.000 -0.565 0.000 0.963 204 Q CA 0.959 56.505 55.803 -0.427 0.000 0.866 204 Q CB 0.073 28.433 28.738 -0.631 0.000 0.931 204 Q HN 0.732 nan 8.270 nan 0.000 0.452 205 Y N -1.509 118.727 120.300 -0.106 0.000 2.805 205 Y HA 0.473 5.024 4.550 0.000 0.000 0.323 205 Y C -0.527 175.202 175.900 -0.286 0.000 1.279 205 Y CA -1.356 56.633 58.100 -0.185 0.000 1.103 205 Y CB 0.999 39.367 38.460 -0.153 0.000 1.324 205 Y HN -0.308 nan 8.280 nan 0.000 0.498 206 R N 0.601 120.904 120.500 -0.329 0.000 2.254 206 R HA 0.643 4.984 4.340 0.000 0.000 0.318 206 R C -1.650 174.276 176.300 -0.624 0.000 1.031 206 R CA -0.148 55.568 56.100 -0.641 0.000 0.905 206 R CB 0.438 30.019 30.300 -1.197 0.000 1.050 206 R HN 0.615 nan 8.270 nan 0.000 0.456 207 c N 3.443 121.843 118.600 -0.333 0.000 2.797 207 c HA 0.320 4.890 4.570 0.000 0.000 0.306 207 c C 0.634 174.642 174.090 -0.138 0.000 1.207 207 c CA -0.760 55.478 56.329 -0.152 0.000 1.507 207 c CB 1.624 44.099 42.510 -0.060 0.000 2.028 207 c HN 0.725 nan 8.230 nan 0.000 0.475 208 L N 1.393 122.496 121.223 -0.201 0.000 2.408 208 L HA 0.356 4.696 4.340 0.000 0.000 0.215 208 L C 0.518 177.200 176.870 -0.312 0.000 1.081 208 L CA 1.894 56.555 54.840 -0.299 0.000 0.840 208 L CB -0.492 41.213 42.059 -0.590 0.000 1.002 208 L HN 0.782 nan 8.230 nan 0.000 0.468 209 D N -3.211 116.939 120.400 -0.418 0.000 2.671 209 D HA 0.045 4.685 4.640 0.000 0.000 0.273 209 D C 0.559 176.635 176.300 -0.373 0.000 1.264 209 D CA -0.411 53.322 54.000 -0.445 0.000 0.788 209 D CB 0.372 40.678 40.800 -0.823 0.000 1.324 209 D HN 0.002 nan 8.370 nan 0.000 0.424 210 W N 1.231 122.493 121.300 -0.065 0.000 2.387 210 W HA -0.072 4.588 4.660 0.000 0.000 0.272 210 W C 1.157 177.738 176.519 0.102 0.000 1.224 210 W CA 0.641 58.017 57.345 0.051 0.000 1.210 210 W CB -0.912 28.627 29.460 0.132 0.000 1.125 210 W HN 0.526 nan 8.180 nan 0.000 0.572 211 W N -1.503 119.461 121.300 -0.561 0.000 3.278 211 W HA 0.337 4.997 4.660 0.000 0.000 0.308 211 W C -0.299 176.146 176.519 -0.124 0.000 1.253 211 W CA -0.861 56.207 57.345 -0.462 0.000 1.759 211 W CB -1.521 27.332 29.460 -1.010 0.000 1.093 211 W HN -0.144 nan 8.180 nan 0.000 0.648 212 F N 2.492 122.026 119.950 -0.694 0.000 2.686 212 F HA 0.465 4.992 4.527 0.001 0.000 0.365 212 F C -0.884 174.822 175.800 -0.156 0.000 1.196 212 F CA -0.399 57.313 58.000 -0.480 0.000 1.198 212 F CB 0.243 38.672 39.000 -0.951 0.000 1.454 212 F HN -0.325 nan 8.300 nan 0.000 0.539 213 c N 2.824 121.614 118.600 0.318 0.000 2.614 213 c HA 0.747 5.318 4.570 0.000 0.000 0.320 213 c C -0.848 173.422 174.090 0.300 0.000 1.200 213 c CA -0.686 55.767 56.329 0.207 0.000 1.700 213 c CB 0.864 43.358 42.510 -0.028 0.000 2.275 213 c HN 0.972 nan 8.230 nan 0.000 0.492 214 W N 1.768 123.061 121.300 -0.011 0.000 2.959 214 W HA 0.744 5.404 4.660 0.000 0.000 0.358 214 W C -1.692 174.864 176.519 0.062 0.000 1.228 214 W CA -0.548 56.792 57.345 -0.008 0.000 1.183 214 W CB 0.515 30.029 29.460 0.090 0.000 1.467 214 W HN 0.689 nan 8.180 nan 0.000 0.578 215 D N -0.866 119.664 120.400 0.217 0.000 2.825 215 D HA 0.478 5.118 4.640 0.000 0.000 0.327 215 D C -0.923 175.557 176.300 0.300 0.000 1.277 215 D CA -0.275 53.811 54.000 0.143 0.000 0.950 215 D CB 1.121 42.027 40.800 0.177 0.000 1.438 215 D HN 0.598 nan 8.370 nan 0.000 0.526 216 T N -2.549 112.130 114.554 0.208 0.000 3.401 216 T HA 0.439 4.789 4.350 0.000 0.000 0.341 216 T C -1.904 172.885 174.700 0.148 0.000 1.674 216 T CA -0.922 61.304 62.100 0.211 0.000 1.600 216 T CB 0.803 69.789 68.868 0.197 0.000 0.974 216 T HN 0.308 nan 8.240 nan 0.000 0.672 217 P HA 0.269 nan 4.420 nan 0.000 0.240 217 P C 0.627 177.980 177.300 0.088 0.000 1.190 217 P CA -0.079 63.078 63.100 0.095 0.000 0.781 217 P CB 0.015 31.764 31.700 0.082 0.000 0.931 218 A N 1.249 124.142 122.820 0.122 0.000 2.440 218 A HA 0.392 4.712 4.320 0.000 0.000 0.251 218 A C 0.851 178.504 177.584 0.114 0.000 1.089 218 A CA -0.142 51.976 52.037 0.136 0.000 0.779 218 A CB -0.074 19.087 19.000 0.268 0.000 1.022 218 A HN 0.341 nan 8.150 nan 0.000 0.492 219 S N 1.934 117.682 115.700 0.081 0.000 2.593 219 S HA 0.195 4.665 4.470 0.000 0.000 0.269 219 S C 1.172 175.799 174.600 0.045 0.000 1.334 219 S CA 0.112 58.343 58.200 0.051 0.000 1.015 219 S CB 0.736 63.954 63.200 0.030 0.000 0.912 219 S HN 0.826 nan 8.310 nan 0.000 0.541 220 R N 0.740 121.251 120.500 0.019 0.000 2.096 220 R HA -0.137 4.203 4.340 0.000 0.000 0.235 220 R C 1.252 177.537 176.300 -0.026 0.000 1.127 220 R CA 2.019 58.116 56.100 -0.005 0.000 0.968 220 R CB -0.564 29.728 30.300 -0.014 0.000 0.861 220 R HN 0.806 nan 8.270 nan 0.000 0.440 221 D N 0.709 121.097 120.400 -0.020 0.000 2.092 221 D HA -0.187 4.454 4.640 0.000 0.000 0.193 221 D C 1.358 177.631 176.300 -0.045 0.000 0.994 221 D CA 1.431 55.408 54.000 -0.038 0.000 0.828 221 D CB -0.323 40.461 40.800 -0.027 0.000 0.963 221 D HN 0.328 nan 8.370 nan 0.000 0.450 222 D N 0.704 121.105 120.400 0.001 0.000 2.116 222 D HA -0.119 4.521 4.640 0.000 0.000 0.193 222 D C 2.379 178.706 176.300 0.045 0.000 0.998 222 D CA 0.588 54.615 54.000 0.046 0.000 0.836 222 D CB -0.305 40.567 40.800 0.120 0.000 0.951 222 D HN 0.092 nan 8.370 nan 0.000 0.449 223 V N 1.216 121.141 119.914 0.018 0.000 2.358 223 V HA -0.201 3.919 4.120 0.000 0.000 0.246 223 V C 2.278 178.218 176.094 -0.257 0.000 1.047 223 V CA 1.631 63.840 62.300 -0.151 0.000 1.035 223 V CB -0.434 31.319 31.823 -0.117 0.000 0.658 223 V HN 0.181 nan 8.190 nan 0.000 0.452 224 E N -0.636 119.454 120.200 -0.183 0.000 2.158 224 E HA -0.147 4.203 4.350 0.000 0.000 0.191 224 E C 2.295 178.737 176.600 -0.264 0.000 0.982 224 E CA 0.601 56.881 56.400 -0.201 0.000 0.823 224 E CB -0.026 29.591 29.700 -0.138 0.000 0.766 224 E HN 0.511 nan 8.360 nan 0.000 0.468 225 E N 0.666 120.693 120.200 -0.287 0.000 2.072 225 E HA -0.126 4.224 4.350 0.000 0.000 0.191 225 E C 2.037 178.135 176.600 -0.837 0.000 0.985 225 E CA 0.936 57.067 56.400 -0.449 0.000 0.801 225 E CB -0.147 29.345 29.700 -0.346 0.000 0.750 225 E HN 0.211 nan 8.360 nan 0.000 0.452 226 A N 1.221 123.673 122.820 -0.613 0.000 1.930 226 A HA -0.178 4.142 4.320 0.000 0.000 0.217 226 A C 2.213 179.538 177.584 -0.431 0.000 1.175 226 A CA 1.657 53.362 52.037 -0.553 0.000 0.627 226 A CB -0.439 18.448 19.000 -0.188 0.000 0.815 226 A HN 0.128 nan 8.150 nan 0.000 0.443 227 R N -0.424 119.842 120.500 -0.390 0.000 2.115 227 R HA -0.096 4.244 4.340 0.000 0.000 0.230 227 R C 2.380 178.551 176.300 -0.215 0.000 1.111 227 R CA 1.353 57.285 56.100 -0.280 0.000 0.976 227 R CB -0.271 29.870 30.300 -0.265 0.000 0.870 227 R HN 0.560 nan 8.270 nan 0.000 0.445 228 R N -0.308 120.028 120.500 -0.272 0.000 2.091 228 R HA -0.197 4.143 4.340 0.000 0.000 0.238 228 R C 1.758 178.017 176.300 -0.067 0.000 1.136 228 R CA 1.970 57.960 56.100 -0.182 0.000 0.959 228 R CB -0.502 29.672 30.300 -0.211 0.000 0.856 228 R HN 0.403 nan 8.270 nan 0.000 0.437 229 Y N 0.664 120.901 120.300 -0.104 0.000 2.114 229 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 229 Y C 2.367 178.212 175.900 -0.092 0.000 1.165 229 Y CA 0.929 58.964 58.100 -0.109 0.000 1.148 229 Y CB -0.197 38.191 38.460 -0.121 0.000 0.972 229 Y HN 0.084 nan 8.280 nan 0.000 0.504 230 L N -0.299 120.967 121.223 0.072 0.000 2.093 230 L HA -0.176 4.164 4.340 0.000 0.000 0.208 230 L C 2.589 179.453 176.870 -0.011 0.000 1.085 230 L CA 1.096 55.944 54.840 0.014 0.000 0.755 230 L CB -0.473 41.575 42.059 -0.019 0.000 0.904 230 L HN 0.166 nan 8.230 nan 0.000 0.435 231 R N 0.679 121.162 120.500 -0.029 0.000 2.096 231 R HA -0.195 4.145 4.340 0.000 0.000 0.235 231 R C 2.486 178.775 176.300 -0.018 0.000 1.127 231 R CA 1.415 57.495 56.100 -0.034 0.000 0.968 231 R CB -0.160 30.109 30.300 -0.052 0.000 0.861 231 R HN 0.183 nan 8.270 nan 0.000 0.440 232 R N -0.193 120.305 120.500 -0.005 0.000 2.092 232 R HA -0.060 4.280 4.340 0.000 0.000 0.231 232 R C 1.947 178.242 176.300 -0.009 0.000 1.119 232 R CA 1.441 57.540 56.100 -0.002 0.000 0.970 232 R CB -0.272 30.034 30.300 0.011 0.000 0.864 232 R HN 0.307 nan 8.270 nan 0.000 0.440 233 A N 0.359 123.174 122.820 -0.009 0.000 2.015 233 A HA 0.018 4.338 4.320 0.000 0.000 0.219 233 A C 2.086 179.664 177.584 -0.011 0.000 1.163 233 A CA 1.413 53.439 52.037 -0.017 0.000 0.646 233 A CB -0.362 18.626 19.000 -0.019 0.000 0.806 233 A HN 0.501 nan 8.150 nan 0.000 0.448 234 A N -0.872 121.942 122.820 -0.010 0.000 2.275 234 A HA 0.230 4.550 4.320 0.000 0.000 0.212 234 A C 0.780 178.359 177.584 -0.007 0.000 1.201 234 A CA 0.111 52.142 52.037 -0.009 0.000 0.843 234 A CB -0.153 18.839 19.000 -0.013 0.000 0.873 234 A HN 0.534 nan 8.150 nan 0.000 0.492 235 E N 1.364 121.559 120.200 -0.007 0.000 2.194 235 E HA 0.193 4.543 4.350 0.000 0.000 0.284 235 E C -0.152 176.448 176.600 0.000 0.000 1.035 235 E CA -0.529 55.868 56.400 -0.005 0.000 0.836 235 E CB 0.435 30.131 29.700 -0.008 0.000 1.070 235 E HN 0.315 nan 8.360 nan 0.000 0.401 236 K N 6.815 127.218 120.400 0.004 0.000 2.412 236 K HA 0.133 4.454 4.320 0.000 0.000 0.284 236 K C -1.954 174.653 176.600 0.011 0.000 1.046 236 K CA -1.274 55.019 56.287 0.010 0.000 0.999 236 K CB 0.425 32.932 32.500 0.012 0.000 0.941 236 K HN 0.335 nan 8.250 nan 0.000 0.474 237 P HA -0.068 nan 4.420 nan 0.000 0.264 237 P C -0.128 177.181 177.300 0.015 0.000 1.183 237 P CA 0.030 63.140 63.100 0.017 0.000 0.763 237 P CB 1.245 32.962 31.700 0.028 0.000 0.807 238 A N 3.669 126.494 122.820 0.007 0.000 1.872 238 A HA -0.056 4.264 4.320 0.000 0.000 0.214 238 A C 1.129 178.712 177.584 -0.001 0.000 1.187 238 A CA 1.419 53.458 52.037 0.002 0.000 0.614 238 A CB -0.241 18.757 19.000 -0.002 0.000 0.826 238 A HN 0.471 nan 8.150 nan 0.000 0.442 239 K N 0.353 120.750 120.400 -0.005 0.000 2.471 239 K HA 0.532 4.853 4.320 0.000 0.000 0.252 239 K C -1.492 175.099 176.600 -0.015 0.000 0.938 239 K CA -0.379 55.896 56.287 -0.021 0.000 0.796 239 K CB 1.296 33.777 32.500 -0.033 0.000 1.161 239 K HN 0.300 nan 8.250 nan 0.000 0.425 240 L N 5.524 126.732 121.223 -0.024 0.000 2.380 240 L HA 0.205 4.546 4.340 0.000 0.000 0.273 240 L C 1.838 178.677 176.870 -0.052 0.000 1.138 240 L CA -0.263 54.590 54.840 0.022 0.000 0.832 240 L CB 0.666 42.807 42.059 0.138 0.000 1.124 240 L HN 0.544 nan 8.230 nan 0.000 0.454 241 L N 2.830 124.073 121.223 0.032 0.000 2.275 241 L HA -0.238 4.103 4.340 0.000 0.000 0.215 241 L C 2.170 179.051 176.870 0.018 0.000 1.119 241 L CA 1.125 55.975 54.840 0.017 0.000 0.790 241 L CB -0.459 41.636 42.059 0.060 0.000 0.919 241 L HN 0.754 nan 8.230 nan 0.000 0.443 242 Y N 0.044 120.370 120.300 0.043 0.000 2.352 242 Y HA -0.119 4.431 4.550 0.000 0.000 0.292 242 Y C 2.046 177.968 175.900 0.036 0.000 1.136 242 Y CA 0.646 58.776 58.100 0.050 0.000 1.227 242 Y CB -0.753 37.744 38.460 0.061 0.000 0.991 242 Y HN 0.155 nan 8.280 nan 0.000 0.545 243 E N 0.807 120.430 120.200 -0.962 0.000 2.209 243 E HA -0.161 4.189 4.350 0.000 0.000 0.196 243 E C 0.573 177.000 176.600 -0.288 0.000 0.993 243 E CA 1.243 57.183 56.400 -0.768 0.000 0.819 243 E CB -0.096 29.237 29.700 -0.611 0.000 0.745 243 E HN 0.726 nan 8.360 nan 0.000 0.477 244 E N -0.107 119.986 120.200 -0.178 0.000 3.858 244 E HA 0.448 4.798 4.350 0.000 0.000 0.208 244 E C -0.592 175.974 176.600 -0.056 0.000 1.041 244 E CA -0.333 56.011 56.400 -0.093 0.000 1.368 244 E CB 0.560 30.210 29.700 -0.083 0.000 1.176 244 E HN 0.052 nan 8.360 nan 0.000 0.448 245 A N 0.000 122.806 122.820 -0.023 0.000 2.254 245 A HA 0.000 4.320 4.320 0.000 0.000 0.244 245 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 245 A CB 0.000 19.037 19.000 0.061 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486