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 1o7l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQAEILLTLK LQQKLFADPR RISLLKHIAL SGSISQGAKD AGISYKSAWD DATA SEQUENCE AINEMNQLSE HILVERATGX XXXXXAVLTR YGQRLIQLYD LLAQIQQKAF DATA SEQUENCE DVLSDDDALP LNSLLAAISR FSLQTSARNQ WFGTITARDH DDVQQHVDVL DATA SEQUENCE LADGKTRLKV AITAQSGARL GLDEGKEVLI LLKAPWVGIT QDEAVAQNAD DATA SEQUENCE NQLPGIISHI ERGAEQCEVL MALPDGQTLC ATVPVNEATS LQQGQNVTAY DATA SEQUENCE FNADSVIIAT LC 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.064 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 Q N 0.436 120.285 119.800 0.082 0.000 3.353 2 Q HA 0.915 5.255 4.340 0.000 0.000 0.302 2 Q C -0.588 175.495 176.000 0.138 0.000 0.991 2 Q CA -0.833 55.060 55.803 0.150 0.000 0.827 2 Q CB 1.743 30.580 28.738 0.165 0.000 1.694 2 Q HN 0.195 nan 8.270 nan 0.000 0.458 3 A N 0.535 123.445 122.820 0.150 0.000 2.515 3 A HA 0.563 4.883 4.320 0.000 0.000 0.296 3 A C -1.686 175.774 177.584 -0.206 0.000 1.094 3 A CA -0.712 51.323 52.037 -0.003 0.000 0.718 3 A CB 1.605 20.654 19.000 0.081 0.000 1.307 3 A HN 0.639 nan 8.150 nan 0.000 0.408 4 E N 1.244 121.333 120.200 -0.185 0.000 2.158 4 E HA 0.623 4.973 4.350 0.000 0.000 0.271 4 E C -0.932 175.525 176.600 -0.237 0.000 0.911 4 E CA -0.544 55.736 56.400 -0.200 0.000 0.767 4 E CB 1.747 31.390 29.700 -0.096 0.000 1.120 4 E HN 0.685 nan 8.360 nan 0.000 0.405 5 I N 4.108 124.508 120.570 -0.284 0.000 2.437 5 I HA 0.353 4.523 4.170 0.000 0.000 0.298 5 I C -1.409 174.640 176.117 -0.114 0.000 0.984 5 I CA -1.135 60.027 61.300 -0.230 0.000 1.214 5 I CB 0.812 38.629 38.000 -0.305 0.000 1.365 5 I HN 0.645 nan 8.210 nan 0.000 0.469 6 L N 7.821 129.003 121.223 -0.068 0.000 2.298 6 L HA 0.373 4.713 4.340 0.000 0.000 0.284 6 L C -0.764 176.109 176.870 0.005 0.000 1.013 6 L CA -0.871 53.966 54.840 -0.004 0.000 0.824 6 L CB 1.630 43.693 42.059 0.007 0.000 1.221 6 L HN 0.543 nan 8.230 nan 0.000 0.418 7 L N 3.842 125.084 121.223 0.032 0.000 2.312 7 L HA 0.295 4.635 4.340 0.000 0.000 0.287 7 L C 0.094 177.012 176.870 0.081 0.000 1.091 7 L CA 0.537 55.348 54.840 -0.048 0.000 0.846 7 L CB 0.656 42.496 42.059 -0.364 0.000 1.219 7 L HN 0.501 nan 8.230 nan 0.000 0.439 8 T N 5.766 120.354 114.554 0.056 0.000 2.806 8 T HA 0.440 4.790 4.350 0.000 0.000 0.290 8 T C -0.491 174.262 174.700 0.088 0.000 0.966 8 T CA -0.217 61.938 62.100 0.093 0.000 1.060 8 T CB 1.099 70.002 68.868 0.058 0.000 0.927 8 T HN 0.361 nan 8.240 nan 0.000 0.485 9 L N 4.360 125.671 121.223 0.147 0.000 2.318 9 L HA 0.422 4.762 4.340 0.000 0.000 0.277 9 L C -0.271 176.716 176.870 0.196 0.000 1.008 9 L CA -0.281 54.660 54.840 0.169 0.000 0.846 9 L CB 0.575 42.792 42.059 0.263 0.000 1.220 9 L HN 0.449 nan 8.230 nan 0.000 0.423 10 K N 4.556 125.027 120.400 0.120 0.000 2.201 10 K HA 0.493 4.813 4.320 0.000 0.000 0.278 10 K C -1.225 175.408 176.600 0.055 0.000 1.027 10 K CA -0.813 55.533 56.287 0.098 0.000 0.909 10 K CB 1.873 34.405 32.500 0.054 0.000 1.062 10 K HN 0.327 nan 8.250 nan 0.000 0.465 11 L N 3.859 125.100 121.223 0.029 0.000 2.353 11 L HA 0.140 4.480 4.340 0.000 0.000 0.270 11 L C -0.976 175.855 176.870 -0.064 0.000 1.003 11 L CA 0.343 55.130 54.840 -0.087 0.000 0.862 11 L CB 0.781 42.662 42.059 -0.297 0.000 1.221 11 L HN 0.662 nan 8.230 nan 0.000 0.430 12 Q N 4.017 123.784 119.800 -0.054 0.000 2.455 12 Q HA -0.175 4.165 4.340 0.000 0.000 0.343 12 Q C -0.638 175.351 176.000 -0.020 0.000 1.458 12 Q CA 0.437 56.215 55.803 -0.041 0.000 0.923 12 Q CB -0.743 27.961 28.738 -0.057 0.000 1.149 12 Q HN 0.648 nan 8.270 nan 0.000 0.357 13 Q N -1.353 118.442 119.800 -0.008 0.000 2.420 13 Q HA -0.222 4.118 4.340 0.000 0.000 0.367 13 Q C -0.119 175.887 176.000 0.010 0.000 1.369 13 Q CA 2.189 57.993 55.803 0.002 0.000 1.080 13 Q CB -0.908 27.828 28.738 -0.002 0.000 1.223 13 Q HN 0.751 nan 8.270 nan 0.000 0.315 14 K N -0.925 119.489 120.400 0.023 0.000 5.036 14 K HA 0.480 4.800 4.320 0.000 0.000 0.687 14 K C -1.784 174.852 176.600 0.059 0.000 0.896 14 K CA -0.792 55.516 56.287 0.035 0.000 0.974 14 K CB -0.018 32.502 32.500 0.033 0.000 1.891 14 K HN 0.115 nan 8.250 nan 0.000 0.909 15 L N 1.211 122.482 121.223 0.079 0.000 2.354 15 L HA 0.587 4.927 4.340 0.000 0.000 0.269 15 L C -0.540 176.448 176.870 0.196 0.000 1.005 15 L CA -0.111 54.793 54.840 0.108 0.000 0.819 15 L CB 1.725 43.823 42.059 0.064 0.000 1.311 15 L HN 0.746 nan 8.230 nan 0.000 0.423 16 F N 2.703 122.664 119.950 0.018 0.000 2.557 16 F HA 0.688 5.215 4.527 0.000 0.000 0.300 16 F C -0.067 175.754 175.800 0.035 0.000 0.867 16 F CA 0.366 58.378 58.000 0.020 0.000 1.085 16 F CB 0.443 39.459 39.000 0.025 0.000 0.907 16 F HN 0.488 nan 8.300 nan 0.000 0.700 17 A N 1.208 124.027 122.820 -0.002 0.000 2.357 17 A HA 0.528 4.848 4.320 0.000 0.000 0.295 17 A C -1.667 175.950 177.584 0.055 0.000 1.121 17 A CA -0.463 51.534 52.037 -0.067 0.000 0.742 17 A CB 0.567 19.629 19.000 0.102 0.000 1.181 17 A HN 0.177 nan 8.150 nan 0.000 0.454 18 D N 2.955 123.329 120.400 -0.044 0.000 2.252 18 D HA 0.439 5.079 4.640 0.000 0.000 0.245 18 D C -1.827 174.424 176.300 -0.082 0.000 1.009 18 D CA -1.643 52.350 54.000 -0.011 0.000 0.870 18 D CB 2.689 43.473 40.800 -0.027 0.000 1.251 18 D HN 0.114 nan 8.370 nan 0.000 0.460 19 P HA -0.128 nan 4.420 nan 0.000 0.216 19 P C 1.104 178.334 177.300 -0.116 0.000 1.157 19 P CA 1.475 64.529 63.100 -0.077 0.000 0.880 19 P CB 0.314 32.023 31.700 0.014 0.000 0.791 20 R N -0.786 119.677 120.500 -0.062 0.000 2.120 20 R HA -0.067 4.273 4.340 0.000 0.000 0.234 20 R C 2.447 178.705 176.300 -0.070 0.000 1.123 20 R CA 1.072 57.144 56.100 -0.047 0.000 0.975 20 R CB -0.430 29.855 30.300 -0.026 0.000 0.866 20 R HN 0.244 nan 8.270 nan 0.000 0.446 21 R N 0.335 120.773 120.500 -0.105 0.000 2.066 21 R HA -0.029 4.311 4.340 0.000 0.000 0.232 21 R C 2.227 178.417 176.300 -0.183 0.000 1.131 21 R CA 1.008 57.029 56.100 -0.132 0.000 0.955 21 R CB -0.171 30.038 30.300 -0.150 0.000 0.851 21 R HN 0.133 nan 8.270 nan 0.000 0.432 22 I N 0.571 120.967 120.570 -0.289 0.000 2.361 22 I HA -0.219 3.951 4.170 0.000 0.000 0.251 22 I C 2.438 178.428 176.117 -0.211 0.000 1.133 22 I CA 1.193 62.285 61.300 -0.347 0.000 1.413 22 I CB -1.148 36.452 38.000 -0.666 0.000 1.073 22 I HN 0.147 nan 8.210 nan 0.000 0.424 23 S N 0.941 116.554 115.700 -0.145 0.000 2.419 23 S HA -0.171 4.299 4.470 0.000 0.000 0.233 23 S C 1.961 176.613 174.600 0.087 0.000 1.016 23 S CA 1.063 59.251 58.200 -0.021 0.000 0.974 23 S CB -0.207 63.022 63.200 0.049 0.000 0.786 23 S HN 0.366 nan 8.310 nan 0.000 0.492 24 L N 1.424 122.658 121.223 0.019 0.000 2.072 24 L HA 0.230 4.570 4.340 0.000 0.000 0.205 24 L C 2.008 178.889 176.870 0.019 0.000 1.079 24 L CA 1.607 56.473 54.840 0.044 0.000 0.752 24 L CB -0.745 41.313 42.059 -0.001 0.000 0.906 24 L HN 0.362 nan 8.230 nan 0.000 0.436 25 L N -0.595 120.598 121.223 -0.049 0.000 2.131 25 L HA -0.184 4.156 4.340 0.000 0.000 0.210 25 L C 2.498 179.336 176.870 -0.053 0.000 1.092 25 L CA 1.194 56.000 54.840 -0.058 0.000 0.759 25 L CB -0.632 41.367 42.059 -0.100 0.000 0.903 25 L HN 0.273 nan 8.230 nan 0.000 0.435 26 K N -0.813 119.535 120.400 -0.087 0.000 2.137 26 K HA -0.077 4.243 4.320 0.000 0.000 0.202 26 K C 1.850 178.369 176.600 -0.135 0.000 1.052 26 K CA 0.994 57.199 56.287 -0.135 0.000 0.961 26 K CB -0.112 32.258 32.500 -0.215 0.000 0.741 26 K HN 0.381 nan 8.250 nan 0.000 0.452 27 H N 0.363 119.414 119.070 -0.032 0.000 2.547 27 H HA 0.082 4.638 4.556 -0.000 0.000 0.272 27 H C 1.718 177.042 175.328 -0.006 0.000 0.989 27 H CA 0.527 56.565 56.048 -0.017 0.000 1.214 27 H CB 0.263 30.016 29.762 -0.015 0.000 1.389 27 H HN 0.094 nan 8.280 nan 0.000 0.577 28 I N -0.295 120.331 120.570 0.093 0.000 3.603 28 I HA 0.053 4.223 4.170 0.000 0.000 0.297 28 I C 1.790 177.930 176.117 0.038 0.000 1.269 28 I CA 0.340 61.680 61.300 0.067 0.000 1.361 28 I CB 0.117 38.151 38.000 0.057 0.000 1.063 28 I HN 0.232 nan 8.210 nan 0.000 0.448 29 A N 0.266 123.095 122.820 0.015 0.000 2.095 29 A HA 0.178 4.498 4.320 0.000 0.000 0.212 29 A C 1.949 179.533 177.584 0.000 0.000 1.162 29 A CA 0.407 52.444 52.037 -0.000 0.000 0.753 29 A CB -0.187 18.800 19.000 -0.021 0.000 0.840 29 A HN 0.442 nan 8.150 nan 0.000 0.468 30 L N -0.116 121.110 121.223 0.005 0.000 2.416 30 L HA 0.013 4.353 4.340 0.000 0.000 0.216 30 L C 2.542 179.430 176.870 0.031 0.000 1.098 30 L CA 1.130 55.976 54.840 0.009 0.000 0.840 30 L CB 0.105 42.163 42.059 -0.001 0.000 0.981 30 L HN 0.537 nan 8.230 nan 0.000 0.462 31 S N -1.299 114.428 115.700 0.045 0.000 2.502 31 S HA 0.172 4.642 4.470 0.000 0.000 0.228 31 S C 1.644 176.261 174.600 0.030 0.000 1.061 31 S CA 0.563 58.788 58.200 0.042 0.000 0.935 31 S CB 0.537 63.770 63.200 0.054 0.000 0.809 31 S HN 0.357 nan 8.310 nan 0.000 0.510 32 G N 1.002 109.822 108.800 0.033 0.000 2.148 32 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 32 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 32 G C 0.034 174.954 174.900 0.034 0.000 0.981 32 G CA 0.474 45.592 45.100 0.029 0.000 0.670 32 G HN 1.065 nan 8.290 nan 0.000 0.528 33 S N -0.084 115.639 115.700 0.039 0.000 2.537 33 S HA 0.622 5.092 4.470 0.000 0.000 0.301 33 S C 1.930 176.572 174.600 0.069 0.000 1.092 33 S CA -0.334 57.886 58.200 0.034 0.000 1.048 33 S CB 0.734 63.937 63.200 0.006 0.000 1.053 33 S HN 0.920 nan 8.310 nan 0.000 0.501 34 I N 2.424 123.045 120.570 0.084 0.000 2.361 34 I HA -0.024 4.146 4.170 0.000 0.000 0.251 34 I C 1.249 177.505 176.117 0.231 0.000 1.133 34 I CA 1.555 62.983 61.300 0.213 0.000 1.413 34 I CB -1.885 36.284 38.000 0.283 0.000 1.073 34 I HN 0.483 nan 8.210 nan 0.000 0.424 35 S N 0.462 116.161 115.700 -0.002 0.000 2.517 35 S HA -0.035 4.435 4.470 0.000 0.000 0.228 35 S C 1.734 176.350 174.600 0.026 0.000 1.060 35 S CA 0.422 58.612 58.200 -0.017 0.000 0.937 35 S CB -0.286 62.745 63.200 -0.280 0.000 0.840 35 S HN 0.361 nan 8.310 nan 0.000 0.546 36 Q N 2.038 121.833 119.800 -0.008 0.000 2.325 36 Q HA -0.100 4.240 4.340 0.000 0.000 0.211 36 Q C 1.665 177.673 176.000 0.014 0.000 0.988 36 Q CA 1.935 57.736 55.803 -0.003 0.000 0.887 36 Q CB -0.943 27.793 28.738 -0.003 0.000 0.915 36 Q HN 0.555 nan 8.270 nan 0.000 0.440 37 G N -0.857 107.975 108.800 0.052 0.000 2.411 37 G HA2 -0.024 3.936 3.960 0.000 0.000 0.213 37 G HA3 -0.024 3.936 3.960 0.000 0.000 0.213 37 G C 1.425 176.352 174.900 0.044 0.000 1.166 37 G CA 0.504 45.649 45.100 0.075 0.000 0.802 37 G HN 0.488 nan 8.290 nan 0.000 0.533 38 A N 0.849 123.717 122.820 0.081 0.000 1.972 38 A HA 0.013 4.333 4.320 0.000 0.000 0.219 38 A C 2.277 179.875 177.584 0.023 0.000 1.169 38 A CA 1.895 53.981 52.037 0.082 0.000 0.635 38 A CB -0.251 18.858 19.000 0.182 0.000 0.810 38 A HN 0.389 nan 8.150 nan 0.000 0.446 39 K N -0.370 120.031 120.400 0.003 0.000 2.021 39 K HA -0.064 4.256 4.320 0.000 0.000 0.205 39 K C 0.659 177.194 176.600 -0.109 0.000 1.047 39 K CA 1.068 57.334 56.287 -0.036 0.000 0.943 39 K CB -0.272 32.209 32.500 -0.030 0.000 0.725 39 K HN 0.220 nan 8.250 nan 0.000 0.439 40 D N 0.330 120.627 120.400 -0.171 0.000 2.408 40 D HA -0.053 4.587 4.640 0.000 0.000 0.248 40 D C 0.015 175.925 176.300 -0.650 0.000 1.122 40 D CA 0.479 54.248 54.000 -0.385 0.000 0.964 40 D CB 0.191 40.737 40.800 -0.424 0.000 0.884 40 D HN 0.270 nan 8.370 nan 0.000 0.524 41 A N -1.273 121.360 122.820 -0.312 0.000 2.683 41 A HA 0.493 4.813 4.320 0.000 0.000 0.207 41 A C 1.139 178.675 177.584 -0.080 0.000 0.945 41 A CA 0.150 52.064 52.037 -0.205 0.000 1.233 41 A CB -0.133 18.803 19.000 -0.107 0.000 1.227 41 A HN 0.079 nan 8.150 nan 0.000 0.470 42 G N 0.075 108.834 108.800 -0.069 0.000 2.221 42 G HA2 -0.226 3.734 3.960 0.000 0.000 0.265 42 G HA3 -0.226 3.734 3.960 0.000 0.000 0.265 42 G C 0.013 174.904 174.900 -0.015 0.000 1.041 42 G CA 0.935 46.015 45.100 -0.034 0.000 0.807 42 G HN 0.850 nan 8.290 nan 0.000 0.502 43 I N -0.938 119.628 120.570 -0.006 0.000 3.108 43 I HA 0.625 4.795 4.170 0.000 0.000 0.312 43 I C 0.637 176.777 176.117 0.037 0.000 1.095 43 I CA -0.669 60.640 61.300 0.015 0.000 1.000 43 I CB 2.297 40.309 38.000 0.020 0.000 1.229 43 I HN 0.178 nan 8.210 nan 0.000 0.454 44 S N 2.437 118.170 115.700 0.054 0.000 2.256 44 S HA 0.149 4.619 4.470 0.000 0.000 0.210 44 S C 0.294 174.989 174.600 0.157 0.000 1.329 44 S CA -0.420 57.830 58.200 0.084 0.000 1.267 44 S CB -0.456 62.776 63.200 0.053 0.000 1.086 44 S HN 0.735 nan 8.310 nan 0.000 0.468 45 Y N 0.787 121.110 120.300 0.039 0.000 4.317 45 Y HA -0.357 4.193 4.550 0.000 0.000 0.212 45 Y C 0.525 176.486 175.900 0.101 0.000 1.080 45 Y CA 1.783 59.927 58.100 0.073 0.000 1.735 45 Y CB -1.160 37.321 38.460 0.035 0.000 1.567 45 Y HN 0.519 nan 8.280 nan 0.000 0.619 46 K N -2.001 118.390 120.400 -0.015 0.000 2.448 46 K HA 0.312 4.632 4.320 0.000 0.000 0.220 46 K C 1.870 178.472 176.600 0.003 0.000 1.259 46 K CA 0.792 57.052 56.287 -0.045 0.000 0.810 46 K CB -0.523 31.971 32.500 -0.009 0.000 1.540 46 K HN 0.067 nan 8.250 nan 0.000 0.434 47 S N 1.958 117.667 115.700 0.014 0.000 2.500 47 S HA -0.068 4.402 4.470 0.000 0.000 0.239 47 S C 1.732 176.337 174.600 0.007 0.000 0.989 47 S CA 1.098 59.305 58.200 0.011 0.000 0.951 47 S CB -0.140 63.065 63.200 0.009 0.000 0.759 47 S HN 0.405 nan 8.310 nan 0.000 0.523 48 A N 0.782 123.614 122.820 0.020 0.000 1.871 48 A HA 0.047 4.367 4.320 0.000 0.000 0.211 48 A C 1.773 179.363 177.584 0.010 0.000 1.207 48 A CA 0.372 52.425 52.037 0.027 0.000 0.620 48 A CB -0.816 18.238 19.000 0.090 0.000 0.860 48 A HN 0.724 nan 8.150 nan 0.000 0.450 49 W N 1.398 122.557 121.300 -0.235 0.000 2.425 49 W HA -0.111 4.549 4.660 0.000 0.000 0.277 49 W C 0.363 176.787 176.519 -0.159 0.000 1.231 49 W CA 1.924 59.106 57.345 -0.272 0.000 1.248 49 W CB -0.170 28.946 29.460 -0.573 0.000 1.117 49 W HN 0.403 nan 8.180 nan 0.000 0.568 50 D N 0.330 120.759 120.400 0.048 0.000 2.213 50 D HA -0.009 4.631 4.640 0.000 0.000 0.205 50 D C 2.211 178.477 176.300 -0.056 0.000 0.961 50 D CA 1.534 55.542 54.000 0.013 0.000 0.853 50 D CB -0.449 40.381 40.800 0.049 0.000 0.967 50 D HN 0.068 nan 8.370 nan 0.000 0.496 51 A N -0.369 122.415 122.820 -0.060 0.000 2.251 51 A HA 0.165 4.485 4.320 0.000 0.000 0.209 51 A C 1.809 179.328 177.584 -0.107 0.000 1.187 51 A CA 0.249 52.247 52.037 -0.065 0.000 0.823 51 A CB -0.244 18.724 19.000 -0.053 0.000 0.846 51 A HN 0.161 nan 8.150 nan 0.000 0.486 52 I N -1.590 118.877 120.570 -0.171 0.000 3.136 52 I HA -0.055 4.115 4.170 0.000 0.000 0.262 52 I C 1.851 177.815 176.117 -0.254 0.000 1.132 52 I CA 0.357 61.528 61.300 -0.215 0.000 1.450 52 I CB -0.219 37.620 38.000 -0.268 0.000 1.315 52 I HN 0.306 nan 8.210 nan 0.000 0.460 53 N N 1.005 119.462 118.700 -0.406 0.000 2.348 53 N HA -0.244 4.496 4.740 0.000 0.000 0.185 53 N C 1.411 176.829 175.510 -0.154 0.000 1.019 53 N CA 1.298 54.140 53.050 -0.346 0.000 0.880 53 N CB 0.062 38.302 38.487 -0.413 0.000 0.965 53 N HN 0.500 nan 8.380 nan 0.000 0.437 54 E N -0.038 120.097 120.200 -0.108 0.000 2.452 54 E HA 0.011 4.361 4.350 0.000 0.000 0.197 54 E C 1.812 178.434 176.600 0.037 0.000 1.022 54 E CA 0.076 56.460 56.400 -0.027 0.000 0.890 54 E CB 0.124 29.817 29.700 -0.012 0.000 0.918 54 E HN 0.296 nan 8.360 nan 0.000 0.496 55 M N 0.474 120.085 119.600 0.018 0.000 2.447 55 M HA 0.078 4.558 4.480 0.000 0.000 0.266 55 M C 1.330 177.747 176.300 0.195 0.000 1.120 55 M CA 0.572 55.947 55.300 0.126 0.000 1.166 55 M CB 0.267 32.825 32.600 -0.069 0.000 1.349 55 M HN 0.070 nan 8.290 nan 0.000 0.463 56 N N 0.558 119.287 118.700 0.047 0.000 2.142 56 N HA -0.219 4.521 4.740 0.000 0.000 0.186 56 N C 1.539 177.069 175.510 0.034 0.000 1.023 56 N CA 1.328 54.402 53.050 0.040 0.000 0.852 56 N CB -0.545 37.920 38.487 -0.037 0.000 0.998 56 N HN 0.541 nan 8.380 nan 0.000 0.424 57 Q N 0.800 120.603 119.800 0.005 0.000 1.948 57 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 57 Q C 2.034 178.023 176.000 -0.018 0.000 0.992 57 Q CA 1.346 57.141 55.803 -0.014 0.000 0.849 57 Q CB -0.303 28.423 28.738 -0.019 0.000 0.918 57 Q HN 0.112 nan 8.270 nan 0.000 0.421 58 L N 1.137 122.364 121.223 0.007 0.000 2.137 58 L HA -0.104 4.236 4.340 0.000 0.000 0.213 58 L C 1.212 177.977 176.870 -0.174 0.000 1.085 58 L CA 1.560 56.366 54.840 -0.058 0.000 0.760 58 L CB -0.639 41.427 42.059 0.011 0.000 0.893 58 L HN 0.186 nan 8.230 nan 0.000 0.434 59 S N -0.702 114.952 115.700 -0.076 0.000 2.580 59 S HA 0.060 4.530 4.470 0.000 0.000 0.274 59 S C 1.072 175.602 174.600 -0.115 0.000 1.329 59 S CA -0.341 57.787 58.200 -0.119 0.000 1.036 59 S CB 0.661 63.974 63.200 0.188 0.000 0.919 59 S HN 0.505 nan 8.310 nan 0.000 0.515 60 E N 2.273 122.367 120.200 -0.176 0.000 2.485 60 E HA 0.086 4.436 4.350 0.000 0.000 0.194 60 E C -0.336 175.949 176.600 -0.525 0.000 1.098 60 E CA 0.354 56.572 56.400 -0.303 0.000 0.878 60 E CB -0.117 29.391 29.700 -0.321 0.000 0.939 60 E HN 0.507 nan 8.360 nan 0.000 0.503 61 H N 0.252 119.243 119.070 -0.132 0.000 3.087 61 H HA 0.257 4.813 4.556 0.000 0.000 0.348 61 H C -0.395 174.918 175.328 -0.025 0.000 1.092 61 H CA -0.950 55.001 56.048 -0.162 0.000 1.285 61 H CB 1.159 30.687 29.762 -0.391 0.000 1.875 61 H HN 0.013 nan 8.280 nan 0.000 0.512 62 I N 3.990 124.635 120.570 0.126 0.000 2.752 62 I HA -0.168 4.002 4.170 0.000 0.000 0.289 62 I C 1.408 177.605 176.117 0.134 0.000 1.197 62 I CA 0.522 61.879 61.300 0.095 0.000 1.432 62 I CB 0.715 38.758 38.000 0.072 0.000 1.359 62 I HN 0.466 nan 8.210 nan 0.000 0.571 63 L N 6.886 128.168 121.223 0.098 0.000 2.513 63 L HA 0.178 4.518 4.340 0.000 0.000 0.222 63 L C -0.144 176.755 176.870 0.049 0.000 1.096 63 L CA 0.357 55.255 54.840 0.095 0.000 0.857 63 L CB 0.163 42.269 42.059 0.078 0.000 1.026 63 L HN 0.387 nan 8.230 nan 0.000 0.469 64 V N -0.595 119.332 119.914 0.022 0.000 2.614 64 V HA 0.141 4.261 4.120 0.000 0.000 0.281 64 V C -0.215 175.881 176.094 0.004 0.000 1.031 64 V CA -0.665 61.641 62.300 0.009 0.000 0.899 64 V CB 1.596 33.410 31.823 -0.015 0.000 1.037 64 V HN 0.070 nan 8.190 nan 0.000 0.456 65 E N 3.810 124.025 120.200 0.026 0.000 2.044 65 E HA 0.110 4.460 4.350 0.000 0.000 0.209 65 E C 1.505 178.130 176.600 0.042 0.000 0.917 65 E CA 0.989 57.406 56.400 0.028 0.000 0.963 65 E CB 0.221 29.945 29.700 0.040 0.000 0.919 65 E HN 0.779 nan 8.360 nan 0.000 0.528 66 R N -0.451 120.083 120.500 0.057 0.000 2.314 66 R HA 0.687 5.027 4.340 0.000 0.000 0.121 66 R C 0.951 177.292 176.300 0.069 0.000 1.756 66 R CA 0.234 56.382 56.100 0.080 0.000 1.493 66 R CB 0.070 30.418 30.300 0.081 0.000 1.271 66 R HN 0.250 nan 8.270 nan 0.000 0.460 67 A N 0.764 123.618 122.820 0.056 0.000 2.144 67 A HA 0.461 4.781 4.320 0.000 0.000 0.191 67 A C -0.460 177.145 177.584 0.035 0.000 1.705 67 A CA 0.050 52.112 52.037 0.043 0.000 1.653 67 A CB 0.314 19.338 19.000 0.039 0.000 1.624 67 A HN 0.367 nan 8.150 nan 0.000 0.691 68 T N 0.448 115.021 114.554 0.032 0.000 2.888 68 T HA 0.622 4.972 4.350 0.000 0.000 0.284 68 T C 0.118 174.836 174.700 0.030 0.000 1.017 68 T CA 0.161 62.277 62.100 0.027 0.000 1.022 68 T CB 1.554 70.435 68.868 0.021 0.000 1.013 68 T HN 0.936 nan 8.240 nan 0.000 0.465 77 V N 3.333 123.274 119.914 0.044 0.000 2.823 77 V HA 0.600 4.720 4.120 0.000 0.000 0.312 77 V C 0.363 176.473 176.094 0.026 0.000 1.072 77 V CA -0.672 61.646 62.300 0.030 0.000 0.937 77 V CB 1.971 33.809 31.823 0.027 0.000 1.013 77 V HN 0.849 nan 8.190 nan 0.000 0.430 78 L N 2.038 123.272 121.223 0.017 0.000 2.642 78 L HA 0.709 5.049 4.340 0.000 0.000 0.229 78 L C 0.592 177.474 176.870 0.020 0.000 1.179 78 L CA -0.356 54.493 54.840 0.017 0.000 0.834 78 L CB 1.457 43.520 42.059 0.005 0.000 1.515 78 L HN 0.877 nan 8.230 nan 0.000 0.512 79 T N -3.422 111.150 114.554 0.030 0.000 2.907 79 T HA 0.345 4.695 4.350 0.000 0.000 0.292 79 T C 0.460 175.142 174.700 -0.029 0.000 1.043 79 T CA -0.840 61.279 62.100 0.031 0.000 1.003 79 T CB 2.244 71.188 68.868 0.127 0.000 1.084 79 T HN 0.464 nan 8.240 nan 0.000 0.483 80 R N 0.497 120.906 120.500 -0.153 0.000 2.113 80 R HA -0.146 4.194 4.340 0.000 0.000 0.244 80 R C 1.648 177.795 176.300 -0.255 0.000 1.142 80 R CA 2.072 58.004 56.100 -0.279 0.000 0.953 80 R CB -1.617 28.379 30.300 -0.506 0.000 0.860 80 R HN 0.864 nan 8.270 nan 0.000 0.438 81 Y N -1.123 119.135 120.300 -0.070 0.000 2.274 81 Y HA -0.034 4.517 4.550 0.000 0.000 0.290 81 Y C 2.378 178.287 175.900 0.014 0.000 1.145 81 Y CA 1.104 59.172 58.100 -0.052 0.000 1.203 81 Y CB -0.634 37.756 38.460 -0.116 0.000 0.984 81 Y HN 0.301 nan 8.280 nan 0.000 0.533 82 G N -0.594 108.290 108.800 0.140 0.000 2.448 82 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 82 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 82 G C 1.432 176.357 174.900 0.041 0.000 1.135 82 G CA 0.469 45.623 45.100 0.090 0.000 0.784 82 G HN 0.393 nan 8.290 nan 0.000 0.543 83 Q N 0.003 119.809 119.800 0.010 0.000 2.137 83 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 83 Q C 2.655 178.659 176.000 0.007 0.000 0.960 83 Q CA 1.206 57.003 55.803 -0.010 0.000 0.847 83 Q CB -0.050 28.663 28.738 -0.042 0.000 0.915 83 Q HN 0.645 nan 8.270 nan 0.000 0.448 84 R N 0.332 120.845 120.500 0.021 0.000 2.115 84 R HA -0.084 4.256 4.340 0.000 0.000 0.226 84 R C 1.997 178.349 176.300 0.086 0.000 1.100 84 R CA 0.808 56.935 56.100 0.046 0.000 0.980 84 R CB -0.574 29.760 30.300 0.057 0.000 0.875 84 R HN 0.101 nan 8.270 nan 0.000 0.445 85 L N 1.112 122.401 121.223 0.109 0.000 2.083 85 L HA 0.019 4.359 4.340 0.000 0.000 0.209 85 L C 1.989 178.927 176.870 0.113 0.000 1.083 85 L CA 1.505 56.428 54.840 0.138 0.000 0.752 85 L CB -0.212 41.932 42.059 0.142 0.000 0.899 85 L HN 0.303 nan 8.230 nan 0.000 0.433 86 I N -1.107 119.498 120.570 0.058 0.000 2.233 86 I HA -0.281 3.889 4.170 0.000 0.000 0.243 86 I C 2.486 178.644 176.117 0.069 0.000 1.093 86 I CA 1.132 62.452 61.300 0.033 0.000 1.380 86 I CB -0.408 37.583 38.000 -0.014 0.000 1.067 86 I HN 0.361 nan 8.210 nan 0.000 0.413 87 Q N 0.319 120.152 119.800 0.054 0.000 2.096 87 Q HA -0.249 4.092 4.340 0.000 0.000 0.204 87 Q C 2.289 178.336 176.000 0.077 0.000 0.982 87 Q CA 1.510 57.344 55.803 0.052 0.000 0.850 87 Q CB -0.286 28.472 28.738 0.033 0.000 0.901 87 Q HN 0.362 nan 8.270 nan 0.000 0.422 88 L N -0.177 121.103 121.223 0.094 0.000 1.994 88 L HA -0.205 4.135 4.340 0.000 0.000 0.208 88 L C 2.159 179.097 176.870 0.114 0.000 1.071 88 L CA 1.867 56.766 54.840 0.097 0.000 0.745 88 L CB -0.995 41.129 42.059 0.110 0.000 0.892 88 L HN 0.178 nan 8.230 nan 0.000 0.431 89 Y N 0.869 121.186 120.300 0.028 0.000 2.089 89 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 89 Y C 2.432 178.336 175.900 0.006 0.000 1.139 89 Y CA 2.161 60.272 58.100 0.017 0.000 1.123 89 Y CB -0.641 37.820 38.460 0.001 0.000 0.980 89 Y HN 0.348 nan 8.280 nan 0.000 0.493 90 D N 0.112 120.717 120.400 0.342 0.000 2.170 90 D HA -0.241 4.399 4.640 0.000 0.000 0.193 90 D C 2.202 178.563 176.300 0.103 0.000 1.004 90 D CA 1.784 55.910 54.000 0.210 0.000 0.860 90 D CB -0.606 40.259 40.800 0.109 0.000 0.931 90 D HN 0.377 nan 8.370 nan 0.000 0.448 91 L N 0.733 121.998 121.223 0.071 0.000 2.027 91 L HA -0.090 4.250 4.340 0.000 0.000 0.206 91 L C 2.321 179.193 176.870 0.003 0.000 1.074 91 L CA 1.268 56.130 54.840 0.037 0.000 0.745 91 L CB -0.567 41.514 42.059 0.038 0.000 0.898 91 L HN 0.014 nan 8.230 nan 0.000 0.433 92 L N -0.690 120.508 121.223 -0.041 0.000 2.349 92 L HA -0.188 4.152 4.340 0.000 0.000 0.220 92 L C 2.452 179.232 176.870 -0.149 0.000 1.130 92 L CA 0.890 55.661 54.840 -0.115 0.000 0.791 92 L CB -0.783 41.148 42.059 -0.212 0.000 0.918 92 L HN 0.399 nan 8.230 nan 0.000 0.444 93 A N -0.721 122.034 122.820 -0.108 0.000 1.935 93 A HA -0.127 4.193 4.320 0.000 0.000 0.214 93 A C 2.221 179.792 177.584 -0.022 0.000 1.178 93 A CA 0.632 52.633 52.037 -0.061 0.000 0.640 93 A CB -0.156 18.886 19.000 0.070 0.000 0.825 93 A HN 0.413 nan 8.150 nan 0.000 0.447 94 Q N -0.140 119.663 119.800 0.005 0.000 2.079 94 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 94 Q C 1.984 177.998 176.000 0.022 0.000 0.974 94 Q CA 1.289 57.105 55.803 0.021 0.000 0.840 94 Q CB -0.366 28.393 28.738 0.035 0.000 0.898 94 Q HN 0.596 nan 8.270 nan 0.000 0.430 95 I N 1.506 122.085 120.570 0.015 0.000 2.091 95 I HA -0.325 3.845 4.170 0.000 0.000 0.239 95 I C 2.357 178.448 176.117 -0.044 0.000 1.061 95 I CA 1.697 63.009 61.300 0.020 0.000 1.317 95 I CB -1.639 36.368 38.000 0.012 0.000 1.031 95 I HN 0.315 nan 8.210 nan 0.000 0.401 96 Q N 0.188 119.947 119.800 -0.068 0.000 2.065 96 Q HA -0.343 3.997 4.340 0.000 0.000 0.213 96 Q C 2.309 178.298 176.000 -0.018 0.000 1.012 96 Q CA 2.434 58.190 55.803 -0.079 0.000 0.876 96 Q CB -0.425 28.250 28.738 -0.105 0.000 0.954 96 Q HN 0.439 nan 8.270 nan 0.000 0.413 97 Q N 0.799 120.593 119.800 -0.010 0.000 2.045 97 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 97 Q C 1.855 177.937 176.000 0.136 0.000 0.991 97 Q CA 1.977 57.814 55.803 0.055 0.000 0.851 97 Q CB -0.142 28.616 28.738 0.033 0.000 0.911 97 Q HN 0.242 nan 8.270 nan 0.000 0.418 98 K N -1.255 119.195 120.400 0.082 0.000 2.057 98 K HA -0.040 4.280 4.320 0.000 0.000 0.206 98 K C 1.863 178.488 176.600 0.043 0.000 1.050 98 K CA 1.048 57.395 56.287 0.100 0.000 0.935 98 K CB -0.239 32.349 32.500 0.147 0.000 0.715 98 K HN 0.238 nan 8.250 nan 0.000 0.439 99 A N 0.328 123.048 122.820 -0.166 0.000 2.019 99 A HA -0.151 4.169 4.320 0.000 0.000 0.219 99 A C 1.900 179.372 177.584 -0.186 0.000 1.164 99 A CA 1.131 52.840 52.037 -0.548 0.000 0.644 99 A CB -0.598 17.834 19.000 -0.948 0.000 0.805 99 A HN 0.512 nan 8.150 nan 0.000 0.449 100 F N 0.798 120.641 119.950 -0.178 0.000 2.219 100 F HA -0.028 4.499 4.527 -0.000 0.000 0.294 100 F C 1.645 177.415 175.800 -0.051 0.000 1.086 100 F CA 1.580 59.519 58.000 -0.101 0.000 1.330 100 F CB -0.042 38.910 39.000 -0.081 0.000 1.047 100 F HN 0.186 nan 8.300 nan 0.000 0.495 101 D N 0.416 120.865 120.400 0.083 0.000 2.117 101 D HA -0.084 4.556 4.640 0.000 0.000 0.197 101 D C 1.061 177.322 176.300 -0.065 0.000 0.987 101 D CA 1.020 55.027 54.000 0.011 0.000 0.829 101 D CB -0.474 40.383 40.800 0.094 0.000 0.961 101 D HN 0.065 nan 8.370 nan 0.000 0.460 102 V N 0.509 120.415 119.914 -0.014 0.000 3.295 102 V HA 0.059 4.179 4.120 0.000 0.000 0.308 102 V C 0.911 176.972 176.094 -0.055 0.000 1.068 102 V CA -0.631 61.679 62.300 0.016 0.000 1.062 102 V CB 1.406 33.316 31.823 0.145 0.000 1.162 102 V HN 0.044 nan 8.190 nan 0.000 0.456 103 L N 0.974 122.183 121.223 -0.024 0.000 4.739 103 L HA -0.248 4.092 4.340 0.000 0.000 0.437 103 L C 2.007 178.787 176.870 -0.150 0.000 1.117 103 L CA 1.621 56.425 54.840 -0.060 0.000 0.970 103 L CB -2.695 39.326 42.059 -0.064 0.000 1.965 103 L HN 0.954 nan 8.230 nan 0.000 0.872 104 S N -0.857 114.737 115.700 -0.177 0.000 2.490 104 S HA -0.139 4.331 4.470 0.000 0.000 0.243 104 S C 0.833 175.305 174.600 -0.213 0.000 1.052 104 S CA 2.115 60.158 58.200 -0.261 0.000 1.254 104 S CB 0.182 63.282 63.200 -0.167 0.000 1.191 104 S HN 0.675 nan 8.310 nan 0.000 0.422 105 D N -1.529 118.796 120.400 -0.125 0.000 2.769 105 D HA 0.306 4.946 4.640 0.000 0.000 0.309 105 D C -1.187 175.081 176.300 -0.053 0.000 1.315 105 D CA 0.193 54.139 54.000 -0.090 0.000 0.780 105 D CB 0.468 41.213 40.800 -0.091 0.000 1.312 105 D HN 0.378 nan 8.370 nan 0.000 0.437 106 D N -0.363 120.012 120.400 -0.042 0.000 4.111 106 D HA -0.230 4.410 4.640 0.000 0.000 0.290 106 D C 0.217 176.506 176.300 -0.018 0.000 2.255 106 D CA 0.863 54.847 54.000 -0.026 0.000 1.109 106 D CB -0.386 40.401 40.800 -0.023 0.000 1.034 106 D HN 0.533 nan 8.370 nan 0.000 1.222 107 D N -0.327 120.066 120.400 -0.013 0.000 2.219 107 D HA 0.046 4.686 4.640 0.000 0.000 0.205 107 D C 1.962 178.259 176.300 -0.005 0.000 0.970 107 D CA 1.820 55.815 54.000 -0.007 0.000 0.851 107 D CB -0.186 40.611 40.800 -0.005 0.000 0.943 107 D HN 0.437 nan 8.370 nan 0.000 0.488 108 A N -0.148 122.668 122.820 -0.007 0.000 1.851 108 A HA -0.152 4.168 4.320 0.000 0.000 0.216 108 A C 2.151 179.734 177.584 -0.000 0.000 1.195 108 A CA 1.158 53.192 52.037 -0.004 0.000 0.622 108 A CB -0.730 18.265 19.000 -0.007 0.000 0.831 108 A HN 0.277 nan 8.150 nan 0.000 0.444 109 L N -0.679 120.542 121.223 -0.003 0.000 2.145 109 L HA 0.077 4.417 4.340 0.000 0.000 0.201 109 L C -1.252 175.624 176.870 0.011 0.000 1.075 109 L CA -0.234 54.609 54.840 0.005 0.000 0.773 109 L CB -1.494 40.568 42.059 0.004 0.000 0.936 109 L HN 0.195 nan 8.230 nan 0.000 0.451 110 P HA -0.055 nan 4.420 nan 0.000 0.261 110 P C -1.050 176.256 177.300 0.010 0.000 1.133 110 P CA 0.918 64.020 63.100 0.003 0.000 0.756 110 P CB 0.219 31.916 31.700 -0.006 0.000 0.726 111 L N 3.832 125.059 121.223 0.006 0.000 2.849 111 L HA 0.296 4.636 4.340 0.000 0.000 0.256 111 L C -0.284 176.559 176.870 -0.045 0.000 0.951 111 L CA -0.172 54.670 54.840 0.005 0.000 1.003 111 L CB 0.831 42.919 42.059 0.049 0.000 1.408 111 L HN 0.468 nan 8.230 nan 0.000 0.463 112 N N 0.782 119.439 118.700 -0.071 0.000 6.260 112 N HA -0.216 4.524 4.740 0.000 0.000 0.382 112 N C -0.212 175.232 175.510 -0.110 0.000 0.928 112 N CA 1.017 53.992 53.050 -0.125 0.000 1.195 112 N CB -0.494 37.837 38.487 -0.261 0.000 0.819 112 N HN 0.635 nan 8.380 nan 0.000 0.400 113 S N -1.140 114.481 115.700 -0.132 0.000 2.694 113 S HA 0.578 5.048 4.470 0.000 0.000 0.286 113 S C 1.543 176.096 174.600 -0.079 0.000 1.080 113 S CA 0.218 58.367 58.200 -0.086 0.000 0.953 113 S CB 0.416 63.580 63.200 -0.061 0.000 1.313 113 S HN 0.632 nan 8.310 nan 0.000 0.555 114 L N 0.907 122.109 121.223 -0.035 0.000 2.412 114 L HA -0.279 4.061 4.340 0.000 0.000 0.242 114 L C 1.988 178.862 176.870 0.006 0.000 1.139 114 L CA 2.900 57.739 54.840 -0.003 0.000 0.818 114 L CB -1.098 40.959 42.059 -0.004 0.000 0.998 114 L HN 0.665 nan 8.230 nan 0.000 0.421 115 L N -0.278 120.928 121.223 -0.027 0.000 2.027 115 L HA -0.019 4.321 4.340 0.000 0.000 0.206 115 L C 2.680 179.554 176.870 0.007 0.000 1.074 115 L CA 2.284 57.134 54.840 0.016 0.000 0.745 115 L CB -0.945 41.137 42.059 0.038 0.000 0.898 115 L HN 0.531 nan 8.230 nan 0.000 0.433 116 A N -0.929 121.742 122.820 -0.247 0.000 2.019 116 A HA -0.036 4.284 4.320 0.000 0.000 0.219 116 A C 2.317 179.892 177.584 -0.016 0.000 1.164 116 A CA 1.634 53.463 52.037 -0.348 0.000 0.644 116 A CB -0.849 17.747 19.000 -0.674 0.000 0.805 116 A HN 0.537 nan 8.150 nan 0.000 0.449 117 A N -0.787 122.034 122.820 0.002 0.000 1.984 117 A HA 0.219 4.539 4.320 0.000 0.000 0.214 117 A C 2.033 179.717 177.584 0.167 0.000 1.173 117 A CA 0.876 52.956 52.037 0.072 0.000 0.673 117 A CB -0.387 18.643 19.000 0.049 0.000 0.830 117 A HN 0.528 nan 8.150 nan 0.000 0.453 118 I N 0.623 121.288 120.570 0.158 0.000 2.353 118 I HA -0.201 3.969 4.170 0.000 0.000 0.248 118 I C 2.538 178.624 176.117 -0.051 0.000 1.119 118 I CA 1.766 63.176 61.300 0.184 0.000 1.417 118 I CB 0.008 38.086 38.000 0.130 0.000 1.078 118 I HN 0.418 nan 8.210 nan 0.000 0.421 119 S N 0.461 116.176 115.700 0.025 0.000 2.469 119 S HA -0.176 4.294 4.470 0.000 0.000 0.238 119 S C 2.003 176.595 174.600 -0.012 0.000 0.998 119 S CA 0.750 58.949 58.200 -0.000 0.000 0.957 119 S CB -0.573 62.715 63.200 0.146 0.000 0.764 119 S HN 0.502 nan 8.310 nan 0.000 0.514 120 R N 0.004 120.536 120.500 0.054 0.000 2.093 120 R HA 0.139 4.479 4.340 0.000 0.000 0.224 120 R C 2.060 178.420 176.300 0.100 0.000 1.101 120 R CA 1.582 57.732 56.100 0.082 0.000 0.979 120 R CB -0.274 30.097 30.300 0.118 0.000 0.877 120 R HN 0.760 nan 8.270 nan 0.000 0.441 121 F N 0.118 120.080 119.950 0.021 0.000 2.678 121 F HA 0.294 4.821 4.527 -0.000 0.000 0.291 121 F C 1.029 176.840 175.800 0.018 0.000 1.123 121 F CA -0.648 57.363 58.000 0.018 0.000 1.395 121 F CB -0.384 38.628 39.000 0.020 0.000 1.121 121 F HN -0.212 nan 8.300 nan 0.000 0.592 122 S N 1.812 116.893 115.700 -1.033 0.000 2.650 122 S HA 0.230 4.700 4.470 0.000 0.000 0.251 122 S C 0.185 174.595 174.600 -0.317 0.000 1.325 122 S CA -0.667 57.046 58.200 -0.811 0.000 0.967 122 S CB 0.037 62.856 63.200 -0.636 0.000 1.000 122 S HN 0.214 nan 8.310 nan 0.000 0.584 123 L N 1.095 122.189 121.223 -0.215 0.000 2.476 123 L HA 0.288 4.628 4.340 0.000 0.000 0.264 123 L C 0.769 177.576 176.870 -0.105 0.000 1.224 123 L CA 0.576 55.344 54.840 -0.120 0.000 0.821 123 L CB -0.089 41.916 42.059 -0.091 0.000 1.101 123 L HN 0.579 nan 8.230 nan 0.000 0.488 124 Q N 0.089 119.844 119.800 -0.075 0.000 2.377 124 Q HA 0.572 4.912 4.340 0.000 0.000 0.271 124 Q C -0.430 175.529 176.000 -0.069 0.000 1.077 124 Q CA -0.599 55.161 55.803 -0.071 0.000 0.820 124 Q CB 2.134 30.840 28.738 -0.053 0.000 1.347 124 Q HN 0.782 nan 8.270 nan 0.000 0.444 125 T N -2.837 111.668 114.554 -0.082 0.000 2.949 125 T HA 0.368 4.718 4.350 0.000 0.000 0.287 125 T C 0.960 175.613 174.700 -0.079 0.000 1.034 125 T CA -0.311 61.741 62.100 -0.079 0.000 1.018 125 T CB 1.088 69.899 68.868 -0.095 0.000 1.135 125 T HN 0.511 nan 8.240 nan 0.000 0.532 126 S N -0.281 115.378 115.700 -0.068 0.000 2.603 126 S HA 0.325 4.795 4.470 0.000 0.000 0.220 126 S C 1.104 175.654 174.600 -0.083 0.000 0.967 126 S CA -0.254 57.907 58.200 -0.065 0.000 0.920 126 S CB -0.776 62.395 63.200 -0.048 0.000 0.773 126 S HN 1.137 nan 8.310 nan 0.000 0.529 127 A N 2.360 125.117 122.820 -0.106 0.000 2.524 127 A HA 0.373 4.693 4.320 0.000 0.000 0.250 127 A C 1.253 178.729 177.584 -0.181 0.000 1.078 127 A CA -0.538 51.413 52.037 -0.143 0.000 0.761 127 A CB 0.203 19.094 19.000 -0.182 0.000 1.012 127 A HN 0.306 nan 8.150 nan 0.000 0.500 128 R N 1.559 121.953 120.500 -0.177 0.000 2.276 128 R HA 0.026 4.366 4.340 0.000 0.000 0.203 128 R C -0.565 175.572 176.300 -0.272 0.000 1.017 128 R CA 0.433 56.426 56.100 -0.177 0.000 1.010 128 R CB -0.161 30.064 30.300 -0.125 0.000 0.900 128 R HN 0.697 nan 8.270 nan 0.000 0.469 129 N N 1.734 120.183 118.700 -0.419 0.000 2.524 129 N HA 0.181 4.921 4.740 0.000 0.000 0.261 129 N C -0.924 173.997 175.510 -0.982 0.000 0.998 129 N CA -0.168 52.416 53.050 -0.778 0.000 0.915 129 N CB 1.886 39.822 38.487 -0.920 0.000 1.187 129 N HN 0.010 nan 8.380 nan 0.000 0.507 130 Q N 1.589 120.823 119.800 -0.944 0.000 2.310 130 Q HA 0.463 4.803 4.340 0.000 0.000 0.270 130 Q C -0.957 174.604 176.000 -0.732 0.000 1.025 130 Q CA -0.660 54.694 55.803 -0.748 0.000 0.772 130 Q CB 2.366 30.821 28.738 -0.472 0.000 1.253 130 Q HN 0.417 nan 8.270 nan 0.000 0.450 131 W N 2.185 123.308 121.300 -0.295 0.000 2.936 131 W HA 0.469 5.129 4.660 0.000 0.000 0.338 131 W C -0.917 175.408 176.519 -0.324 0.000 1.121 131 W CA -1.047 56.150 57.345 -0.247 0.000 1.209 131 W CB 1.001 30.410 29.460 -0.085 0.000 1.420 131 W HN 0.502 nan 8.180 nan 0.000 0.516 132 F N 1.100 121.195 119.950 0.242 0.000 2.421 132 F HA 0.703 5.230 4.527 0.000 0.000 0.337 132 F C 0.932 176.800 175.800 0.114 0.000 1.105 132 F CA -0.086 57.994 58.000 0.132 0.000 1.049 132 F CB 1.458 40.512 39.000 0.089 0.000 1.139 132 F HN 0.316 nan 8.300 nan 0.000 0.479 133 G N 0.448 109.415 108.800 0.278 0.000 2.976 133 G HA2 0.675 4.635 3.960 0.000 0.000 0.276 133 G HA3 0.675 4.635 3.960 0.000 0.000 0.276 133 G C -1.527 173.450 174.900 0.128 0.000 1.207 133 G CA -0.716 44.484 45.100 0.166 0.000 0.803 133 G HN 0.490 nan 8.290 nan 0.000 0.572 134 T N 0.872 115.477 114.554 0.086 0.000 3.105 134 T HA 0.347 4.697 4.350 0.000 0.000 0.321 134 T C -0.626 174.103 174.700 0.048 0.000 1.135 134 T CA -0.432 61.706 62.100 0.064 0.000 1.053 134 T CB 1.550 70.446 68.868 0.048 0.000 1.133 134 T HN 0.427 nan 8.240 nan 0.000 0.463 135 I N 3.989 124.584 120.570 0.041 0.000 2.581 135 I HA 0.103 4.273 4.170 0.000 0.000 0.285 135 I C 1.900 178.031 176.117 0.023 0.000 1.129 135 I CA 0.487 61.805 61.300 0.030 0.000 1.397 135 I CB 0.446 38.459 38.000 0.023 0.000 1.399 135 I HN 0.933 nan 8.210 nan 0.000 0.537 136 T N 2.229 116.795 114.554 0.020 0.000 3.040 136 T HA 0.585 4.935 4.350 0.000 0.000 0.250 136 T C 0.428 175.134 174.700 0.010 0.000 1.058 136 T CA 0.222 62.331 62.100 0.015 0.000 0.988 136 T CB 0.444 69.321 68.868 0.014 0.000 0.993 136 T HN 0.758 nan 8.240 nan 0.000 0.519 137 A N 1.278 124.101 122.820 0.006 0.000 2.549 137 A HA 0.749 5.069 4.320 0.000 0.000 0.291 137 A C -1.487 176.083 177.584 -0.023 0.000 1.034 137 A CA -1.318 50.716 52.037 -0.005 0.000 0.655 137 A CB 0.969 19.967 19.000 -0.003 0.000 1.299 137 A HN 0.790 nan 8.150 nan 0.000 0.427 138 R N 0.036 120.499 120.500 -0.062 0.000 2.725 138 R HA 0.565 4.905 4.340 0.000 0.000 0.254 138 R C -1.447 174.678 176.300 -0.291 0.000 1.076 138 R CA -0.168 55.858 56.100 -0.122 0.000 0.940 138 R CB 0.809 31.042 30.300 -0.112 0.000 1.260 138 R HN 0.785 nan 8.270 nan 0.000 0.466 139 D N 0.650 120.869 120.400 -0.301 0.000 2.511 139 D HA 0.303 4.943 4.640 0.000 0.000 0.283 139 D C -0.351 175.469 176.300 -0.801 0.000 1.198 139 D CA -0.428 53.294 54.000 -0.464 0.000 1.097 139 D CB 0.341 41.064 40.800 -0.128 0.000 1.160 139 D HN 0.761 nan 8.370 nan 0.000 0.589 140 H N -2.179 116.907 119.070 0.027 0.000 2.695 140 H HA 0.262 4.818 4.556 -0.000 0.000 0.222 140 H C -1.242 174.099 175.328 0.022 0.000 1.412 140 H CA -0.680 55.382 56.048 0.022 0.000 1.347 140 H CB 0.080 29.851 29.762 0.015 0.000 1.858 140 H HN 0.327 nan 8.280 nan 0.000 0.519 141 D N 1.241 121.691 120.400 0.082 0.000 2.351 141 D HA -0.035 4.605 4.640 0.000 0.000 0.251 141 D C 0.425 176.761 176.300 0.060 0.000 1.137 141 D CA 0.005 54.046 54.000 0.069 0.000 0.879 141 D CB 1.149 41.988 40.800 0.064 0.000 1.181 141 D HN 0.396 nan 8.370 nan 0.000 0.448 142 D N 2.776 123.207 120.400 0.051 0.000 2.265 142 D HA -0.112 4.528 4.640 0.000 0.000 0.208 142 D C 1.533 177.851 176.300 0.030 0.000 0.977 142 D CA 0.846 54.870 54.000 0.039 0.000 0.871 142 D CB 0.685 41.503 40.800 0.031 0.000 0.925 142 D HN 0.236 nan 8.370 nan 0.000 0.485 143 V N -0.651 119.280 119.914 0.030 0.000 2.870 143 V HA 0.053 4.173 4.120 0.000 0.000 0.232 143 V C 0.695 176.800 176.094 0.018 0.000 1.161 143 V CA 0.060 62.373 62.300 0.022 0.000 1.204 143 V CB 0.408 32.244 31.823 0.022 0.000 1.003 143 V HN -0.003 nan 8.190 nan 0.000 0.499 144 Q N 0.682 120.500 119.800 0.030 0.000 2.340 144 Q HA 0.480 4.820 4.340 0.000 0.000 0.268 144 Q C -1.308 174.727 176.000 0.057 0.000 1.031 144 Q CA -0.364 55.452 55.803 0.021 0.000 0.804 144 Q CB 1.967 30.723 28.738 0.029 0.000 1.286 144 Q HN 0.516 nan 8.270 nan 0.000 0.448 145 Q N 1.565 121.368 119.800 0.005 0.000 2.297 145 Q HA 0.454 4.794 4.340 0.000 0.000 0.268 145 Q C -1.403 174.574 176.000 -0.038 0.000 1.045 145 Q CA -0.871 54.955 55.803 0.038 0.000 0.861 145 Q CB 1.866 30.595 28.738 -0.015 0.000 1.344 145 Q HN 0.577 nan 8.270 nan 0.000 0.452 146 H N -0.468 118.569 119.070 -0.056 0.000 2.538 146 H HA 0.530 5.086 4.556 -0.000 0.000 0.353 146 H C -0.990 174.303 175.328 -0.057 0.000 1.109 146 H CA -0.685 55.335 56.048 -0.048 0.000 1.192 146 H CB 1.666 31.404 29.762 -0.041 0.000 1.555 146 H HN 0.406 nan 8.280 nan 0.000 0.518 147 V N -0.223 119.711 119.914 0.032 0.000 2.914 147 V HA 0.549 4.669 4.120 0.000 0.000 0.314 147 V C -0.461 175.650 176.094 0.028 0.000 1.084 147 V CA -0.964 61.342 62.300 0.010 0.000 0.963 147 V CB 2.490 34.306 31.823 -0.012 0.000 1.025 147 V HN 0.617 nan 8.190 nan 0.000 0.432 148 D N 2.003 122.415 120.400 0.021 0.000 2.193 148 D HA 0.621 5.261 4.640 0.000 0.000 0.244 148 D C -0.734 175.582 176.300 0.027 0.000 1.064 148 D CA 0.018 54.032 54.000 0.023 0.000 0.845 148 D CB 2.181 42.990 40.800 0.014 0.000 1.148 148 D HN 0.545 nan 8.370 nan 0.000 0.464 149 V N 2.989 122.925 119.914 0.036 0.000 2.448 149 V HA 0.258 4.378 4.120 0.000 0.000 0.295 149 V C -0.336 175.781 176.094 0.039 0.000 1.025 149 V CA -0.909 61.419 62.300 0.047 0.000 0.859 149 V CB 1.957 33.823 31.823 0.072 0.000 0.988 149 V HN 0.303 nan 8.190 nan 0.000 0.431 150 L N 6.398 127.643 121.223 0.037 0.000 2.277 150 L HA 0.536 4.876 4.340 0.000 0.000 0.284 150 L C -0.166 176.726 176.870 0.037 0.000 1.028 150 L CA 0.067 54.922 54.840 0.024 0.000 0.835 150 L CB 0.649 42.720 42.059 0.019 0.000 1.215 150 L HN 0.532 nan 8.230 nan 0.000 0.425 151 L N 4.517 125.751 121.223 0.020 0.000 2.499 151 L HA 0.046 4.386 4.340 0.000 0.000 0.281 151 L C 1.836 178.732 176.870 0.044 0.000 1.234 151 L CA 0.321 55.178 54.840 0.029 0.000 0.839 151 L CB 0.241 42.260 42.059 -0.066 0.000 1.104 151 L HN 0.849 nan 8.230 nan 0.000 0.500 152 A N 1.617 124.494 122.820 0.095 0.000 2.245 152 A HA -0.197 4.123 4.320 0.000 0.000 0.217 152 A C 1.603 179.213 177.584 0.044 0.000 1.171 152 A CA 1.662 53.751 52.037 0.087 0.000 0.688 152 A CB -0.696 18.390 19.000 0.144 0.000 0.781 152 A HN 0.936 nan 8.150 nan 0.000 0.479 153 D N -1.549 118.861 120.400 0.017 0.000 2.340 153 D HA 0.152 4.792 4.640 0.000 0.000 0.220 153 D C 1.243 177.539 176.300 -0.007 0.000 1.039 153 D CA 0.778 54.776 54.000 -0.004 0.000 0.866 153 D CB -0.904 39.875 40.800 -0.035 0.000 0.913 153 D HN 0.608 nan 8.370 nan 0.000 0.523 154 G N 1.371 110.171 108.800 -0.001 0.000 2.256 154 G HA2 -0.378 3.582 3.960 0.000 0.000 0.279 154 G HA3 -0.378 3.582 3.960 0.000 0.000 0.279 154 G C 0.891 175.785 174.900 -0.010 0.000 0.998 154 G CA 1.070 46.169 45.100 -0.001 0.000 0.720 154 G HN 0.533 nan 8.290 nan 0.000 0.521 155 K N -1.020 119.368 120.400 -0.021 0.000 2.517 155 K HA 0.177 4.497 4.320 0.000 0.000 0.210 155 K C 0.053 176.631 176.600 -0.038 0.000 1.166 155 K CA 0.277 56.549 56.287 -0.026 0.000 1.030 155 K CB 1.141 33.626 32.500 -0.026 0.000 0.974 155 K HN 0.236 nan 8.250 nan 0.000 0.585 156 T N 2.165 116.689 114.554 -0.050 0.000 2.812 156 T HA 0.400 4.750 4.350 0.000 0.000 0.282 156 T C -0.628 174.044 174.700 -0.047 0.000 0.990 156 T CA -0.958 61.102 62.100 -0.067 0.000 0.960 156 T CB 1.579 70.371 68.868 -0.126 0.000 0.948 156 T HN -0.079 nan 8.240 nan 0.000 0.438 157 R N 2.626 123.104 120.500 -0.038 0.000 2.532 157 R HA 0.739 5.079 4.340 0.000 0.000 0.295 157 R C -0.916 175.373 176.300 -0.019 0.000 0.968 157 R CA -0.832 55.255 56.100 -0.020 0.000 0.916 157 R CB 1.332 31.620 30.300 -0.020 0.000 1.124 157 R HN 0.575 nan 8.270 nan 0.000 0.463 158 L N 1.196 122.424 121.223 0.007 0.000 2.445 158 L HA 0.455 4.795 4.340 0.000 0.000 0.262 158 L C -0.400 176.488 176.870 0.029 0.000 0.974 158 L CA -0.869 53.984 54.840 0.022 0.000 0.822 158 L CB 2.884 45.014 42.059 0.118 0.000 1.339 158 L HN 0.432 nan 8.230 nan 0.000 0.409 159 K N 2.469 122.874 120.400 0.008 0.000 2.240 159 K HA 0.717 5.037 4.320 0.000 0.000 0.271 159 K C -1.486 175.149 176.600 0.058 0.000 1.018 159 K CA -0.421 55.891 56.287 0.043 0.000 0.874 159 K CB 1.588 34.116 32.500 0.047 0.000 1.098 159 K HN 0.385 nan 8.250 nan 0.000 0.458 160 V N 2.362 122.300 119.914 0.040 0.000 2.769 160 V HA 0.738 4.858 4.120 0.000 0.000 0.312 160 V C -0.690 175.293 176.094 -0.185 0.000 1.061 160 V CA -1.039 61.247 62.300 -0.023 0.000 0.931 160 V CB 1.675 33.497 31.823 -0.001 0.000 1.010 160 V HN 0.941 nan 8.190 nan 0.000 0.433 161 A N 5.047 127.683 122.820 -0.307 0.000 2.355 161 A HA 0.968 5.288 4.320 0.000 0.000 0.317 161 A C -0.853 176.552 177.584 -0.298 0.000 1.094 161 A CA -0.513 51.184 52.037 -0.566 0.000 0.764 161 A CB 1.368 19.876 19.000 -0.820 0.000 1.230 161 A HN 1.037 nan 8.150 nan 0.000 0.448 162 I N -0.563 119.862 120.570 -0.241 0.000 3.102 162 I HA 0.679 4.849 4.170 0.000 0.000 0.310 162 I C -0.025 176.030 176.117 -0.103 0.000 1.246 162 I CA -0.427 60.787 61.300 -0.142 0.000 0.979 162 I CB 1.225 39.163 38.000 -0.103 0.000 1.267 162 I HN 0.708 nan 8.210 nan 0.000 0.451 163 T N 0.772 115.284 114.554 -0.069 0.000 2.900 163 T HA 0.472 4.822 4.350 0.000 0.000 0.307 163 T C 1.315 175.998 174.700 -0.028 0.000 1.065 163 T CA 0.185 62.260 62.100 -0.041 0.000 1.105 163 T CB 1.034 69.885 68.868 -0.030 0.000 0.979 163 T HN 0.990 nan 8.240 nan 0.000 0.544 164 A N 0.820 123.634 122.820 -0.011 0.000 1.877 164 A HA -0.138 4.182 4.320 0.000 0.000 0.216 164 A C 2.433 180.018 177.584 0.002 0.000 1.186 164 A CA 1.881 53.919 52.037 0.002 0.000 0.620 164 A CB -1.178 17.833 19.000 0.018 0.000 0.822 164 A HN 0.985 nan 8.150 nan 0.000 0.443 165 Q N -0.355 119.445 119.800 0.000 0.000 2.135 165 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 165 Q C 2.245 178.242 176.000 -0.004 0.000 0.981 165 Q CA 1.936 57.739 55.803 0.000 0.000 0.856 165 Q CB -0.132 28.605 28.738 -0.001 0.000 0.902 165 Q HN 0.632 nan 8.270 nan 0.000 0.425 166 S N -0.597 115.095 115.700 -0.013 0.000 2.357 166 S HA -0.065 4.405 4.470 0.000 0.000 0.221 166 S C 1.760 176.351 174.600 -0.016 0.000 1.031 166 S CA 0.907 59.096 58.200 -0.018 0.000 0.982 166 S CB -0.468 62.713 63.200 -0.031 0.000 0.853 166 S HN 0.680 nan 8.310 nan 0.000 0.458 167 G N 1.304 110.093 108.800 -0.018 0.000 2.442 167 G HA2 -0.094 3.866 3.960 0.000 0.000 0.219 167 G HA3 -0.094 3.866 3.960 0.000 0.000 0.219 167 G C 1.507 176.408 174.900 0.001 0.000 1.141 167 G CA 0.990 46.081 45.100 -0.014 0.000 0.763 167 G HN 0.563 nan 8.290 nan 0.000 0.554 168 A N 1.550 124.375 122.820 0.008 0.000 1.897 168 A HA 0.001 4.321 4.320 0.000 0.000 0.215 168 A C 2.405 179.996 177.584 0.012 0.000 1.181 168 A CA 1.767 53.813 52.037 0.017 0.000 0.620 168 A CB -0.357 18.655 19.000 0.020 0.000 0.821 168 A HN 0.514 nan 8.150 nan 0.000 0.443 169 R N -0.335 120.168 120.500 0.006 0.000 2.115 169 R HA 0.137 4.477 4.340 0.000 0.000 0.226 169 R C 1.430 177.733 176.300 0.005 0.000 1.100 169 R CA 1.353 57.456 56.100 0.005 0.000 0.980 169 R CB -0.583 29.718 30.300 0.001 0.000 0.875 169 R HN 0.408 nan 8.270 nan 0.000 0.445 170 L N 1.188 122.413 121.223 0.002 0.000 2.599 170 L HA 0.211 4.551 4.340 0.000 0.000 0.230 170 L C 0.677 177.552 176.870 0.009 0.000 1.141 170 L CA 0.500 55.342 54.840 0.003 0.000 0.877 170 L CB -0.200 41.858 42.059 -0.003 0.000 1.009 170 L HN 0.651 nan 8.230 nan 0.000 0.447 171 G N 1.220 110.027 108.800 0.011 0.000 2.338 171 G HA2 -0.287 3.673 3.960 0.000 0.000 0.296 171 G HA3 -0.287 3.673 3.960 0.000 0.000 0.296 171 G C 0.398 175.308 174.900 0.016 0.000 1.040 171 G CA -0.137 44.973 45.100 0.016 0.000 1.004 171 G HN 0.346 nan 8.290 nan 0.000 0.509 172 L N 0.375 121.604 121.223 0.011 0.000 2.974 172 L HA 0.135 4.475 4.340 0.000 0.000 0.250 172 L C 0.689 177.565 176.870 0.010 0.000 1.376 172 L CA -0.201 54.644 54.840 0.008 0.000 1.170 172 L CB -0.524 41.532 42.059 -0.004 0.000 1.577 172 L HN 0.269 nan 8.230 nan 0.000 0.429 173 D N 0.579 120.991 120.400 0.019 0.000 2.411 173 D HA 0.029 4.669 4.640 0.000 0.000 0.251 173 D C 0.273 176.586 176.300 0.022 0.000 1.201 173 D CA -0.347 53.668 54.000 0.025 0.000 0.996 173 D CB 0.890 41.710 40.800 0.033 0.000 1.101 173 D HN 0.203 nan 8.370 nan 0.000 0.504 174 E N -0.634 119.581 120.200 0.024 0.000 2.415 174 E HA 0.194 4.544 4.350 0.000 0.000 0.263 174 E C 0.706 177.320 176.600 0.022 0.000 0.995 174 E CA 0.501 56.914 56.400 0.022 0.000 0.915 174 E CB 0.097 29.812 29.700 0.024 0.000 0.951 174 E HN 0.636 nan 8.360 nan 0.000 0.449 175 G N 3.882 112.696 108.800 0.023 0.000 2.232 175 G HA2 -0.281 3.679 3.960 0.000 0.000 0.226 175 G HA3 -0.281 3.679 3.960 0.000 0.000 0.226 175 G C 0.240 175.156 174.900 0.027 0.000 0.996 175 G CA 0.179 45.293 45.100 0.023 0.000 0.626 175 G HN 0.562 nan 8.290 nan 0.000 0.509 176 K N 2.180 122.597 120.400 0.028 0.000 2.472 176 K HA 0.362 4.682 4.320 0.000 0.000 0.280 176 K C 0.417 177.044 176.600 0.045 0.000 1.028 176 K CA 0.313 56.619 56.287 0.033 0.000 1.045 176 K CB 0.149 32.667 32.500 0.030 0.000 0.902 176 K HN 0.469 nan 8.250 nan 0.000 0.478 177 E N 2.596 122.826 120.200 0.052 0.000 2.259 177 E HA 0.245 4.595 4.350 0.000 0.000 0.281 177 E C -0.375 176.288 176.600 0.104 0.000 1.027 177 E CA -0.617 55.829 56.400 0.077 0.000 0.838 177 E CB 0.895 30.631 29.700 0.061 0.000 1.066 177 E HN 0.482 nan 8.360 nan 0.000 0.401 178 V N 0.864 120.862 119.914 0.141 0.000 3.119 178 V HA 0.672 4.792 4.120 0.000 0.000 0.311 178 V C -1.338 174.865 176.094 0.183 0.000 1.259 178 V CA -1.154 61.225 62.300 0.132 0.000 1.067 178 V CB 1.758 33.627 31.823 0.076 0.000 1.123 178 V HN 0.437 nan 8.190 nan 0.000 0.463 179 L N 1.556 122.812 121.223 0.056 0.000 2.441 179 L HA 0.650 4.990 4.340 0.000 0.000 0.270 179 L C -1.043 175.758 176.870 -0.115 0.000 0.973 179 L CA -0.470 54.298 54.840 -0.120 0.000 0.842 179 L CB 1.418 43.350 42.059 -0.211 0.000 1.239 179 L HN 0.617 nan 8.230 nan 0.000 0.406 180 I N 6.259 126.774 120.570 -0.091 0.000 2.396 180 I HA 0.235 4.405 4.170 0.000 0.000 0.289 180 I C -0.180 175.805 176.117 -0.221 0.000 1.056 180 I CA -0.177 61.090 61.300 -0.055 0.000 1.365 180 I CB 0.754 38.851 38.000 0.162 0.000 1.407 180 I HN 0.526 nan 8.210 nan 0.000 0.509 181 L N 7.463 128.561 121.223 -0.209 0.000 2.283 181 L HA 0.404 4.744 4.340 0.000 0.000 0.281 181 L C -0.485 176.227 176.870 -0.263 0.000 1.033 181 L CA -0.583 54.100 54.840 -0.261 0.000 0.848 181 L CB 1.297 43.242 42.059 -0.191 0.000 1.226 181 L HN 0.355 nan 8.230 nan 0.000 0.429 182 L N 4.596 125.597 121.223 -0.370 0.000 2.294 182 L HA 0.365 4.706 4.340 0.000 0.000 0.283 182 L C 0.085 176.833 176.870 -0.203 0.000 1.015 182 L CA -0.146 54.496 54.840 -0.330 0.000 0.831 182 L CB 1.120 42.854 42.059 -0.541 0.000 1.217 182 L HN 0.385 nan 8.230 nan 0.000 0.420 183 K N 3.456 123.876 120.400 0.034 0.000 2.368 183 K HA 0.211 4.531 4.320 0.000 0.000 0.282 183 K C 1.150 177.771 176.600 0.034 0.000 1.035 183 K CA 0.578 56.923 56.287 0.097 0.000 0.973 183 K CB 1.479 34.166 32.500 0.313 0.000 0.957 183 K HN 0.870 nan 8.250 nan 0.000 0.474 184 A N 6.780 129.556 122.820 -0.073 0.000 1.940 184 A HA -0.151 4.169 4.320 0.000 0.000 0.221 184 A C -0.863 176.649 177.584 -0.119 0.000 1.190 184 A CA 1.405 53.385 52.037 -0.096 0.000 0.647 184 A CB -1.211 17.733 19.000 -0.093 0.000 0.821 184 A HN 0.684 nan 8.150 nan 0.000 0.457 185 P HA -0.122 nan 4.420 nan 0.000 0.225 185 P C 0.457 177.513 177.300 -0.408 0.000 1.148 185 P CA 0.969 63.863 63.100 -0.344 0.000 0.779 185 P CB -0.149 31.263 31.700 -0.480 0.000 0.780 186 W N -1.307 119.937 121.300 -0.094 0.000 3.256 186 W HA 0.119 4.780 4.660 0.000 0.000 0.269 186 W C 0.018 176.489 176.519 -0.079 0.000 1.310 186 W CA -0.107 57.196 57.345 -0.070 0.000 1.673 186 W CB 0.024 29.443 29.460 -0.068 0.000 1.115 186 W HN -0.340 nan 8.180 nan 0.000 0.686 187 V N 0.883 120.809 119.914 0.020 0.000 2.435 187 V HA 0.725 4.845 4.120 0.000 0.000 0.290 187 V C 0.632 176.606 176.094 -0.201 0.000 1.030 187 V CA -0.811 61.455 62.300 -0.056 0.000 0.881 187 V CB 0.784 32.573 31.823 -0.056 0.000 0.983 187 V HN -0.008 nan 8.190 nan 0.000 0.445 188 G N 4.395 112.886 108.800 -0.515 0.000 2.454 188 G HA2 0.743 4.703 3.960 0.000 0.000 0.329 188 G HA3 0.743 4.703 3.960 0.000 0.000 0.329 188 G C -1.099 173.547 174.900 -0.423 0.000 1.177 188 G CA -0.558 44.114 45.100 -0.713 0.000 0.951 188 G HN 0.423 nan 8.290 nan 0.000 0.485 189 I N 0.502 121.088 120.570 0.026 0.000 2.465 189 I HA 0.620 4.790 4.170 0.000 0.000 0.291 189 I C -0.008 176.308 176.117 0.331 0.000 1.014 189 I CA -0.531 60.893 61.300 0.206 0.000 1.093 189 I CB 1.453 39.511 38.000 0.096 0.000 1.267 189 I HN 0.519 nan 8.210 nan 0.000 0.431 190 T N 4.019 118.757 114.554 0.305 0.000 2.885 190 T HA 0.346 4.696 4.350 0.000 0.000 0.322 190 T C -0.064 174.684 174.700 0.080 0.000 1.387 190 T CA -0.228 61.970 62.100 0.163 0.000 1.041 190 T CB 1.795 70.703 68.868 0.067 0.000 1.287 190 T HN 0.668 nan 8.240 nan 0.000 0.491 191 Q N 0.499 120.323 119.800 0.039 0.000 2.317 191 Q HA 0.158 4.498 4.340 0.000 0.000 0.220 191 Q C -0.162 175.836 176.000 -0.004 0.000 0.873 191 Q CA -0.150 55.665 55.803 0.021 0.000 0.936 191 Q CB 0.511 29.261 28.738 0.020 0.000 1.105 191 Q HN 0.545 nan 8.270 nan 0.000 0.520 192 D N 1.789 122.176 120.400 -0.022 0.000 2.498 192 D HA -0.022 4.618 4.640 0.000 0.000 0.229 192 D C 0.303 176.555 176.300 -0.080 0.000 1.188 192 D CA 0.238 54.209 54.000 -0.048 0.000 1.028 192 D CB 0.397 41.163 40.800 -0.057 0.000 1.087 192 D HN 0.197 nan 8.370 nan 0.000 0.510 193 E N 1.372 121.538 120.200 -0.056 0.000 2.301 193 E HA -0.274 4.076 4.350 0.000 0.000 0.202 193 E C 1.726 178.273 176.600 -0.088 0.000 1.017 193 E CA 1.126 57.488 56.400 -0.062 0.000 0.831 193 E CB 0.183 29.861 29.700 -0.037 0.000 0.742 193 E HN 0.535 nan 8.360 nan 0.000 0.491 194 A N 0.598 123.367 122.820 -0.085 0.000 1.873 194 A HA -0.118 4.202 4.320 0.000 0.000 0.215 194 A C 2.475 179.981 177.584 -0.131 0.000 1.186 194 A CA 1.037 53.023 52.037 -0.086 0.000 0.616 194 A CB -0.463 18.499 19.000 -0.063 0.000 0.823 194 A HN 0.123 nan 8.150 nan 0.000 0.442 195 V N -0.040 119.766 119.914 -0.180 0.000 2.295 195 V HA -0.235 3.885 4.120 0.000 0.000 0.246 195 V C 3.057 178.855 176.094 -0.494 0.000 1.049 195 V CA 1.941 64.067 62.300 -0.290 0.000 1.024 195 V CB -1.220 30.419 31.823 -0.307 0.000 0.648 195 V HN 0.601 nan 8.190 nan 0.000 0.447 196 A N -1.072 121.442 122.820 -0.510 0.000 1.933 196 A HA -0.218 4.102 4.320 0.000 0.000 0.218 196 A C 2.086 179.549 177.584 -0.202 0.000 1.175 196 A CA 1.348 53.103 52.037 -0.470 0.000 0.628 196 A CB -0.412 18.472 19.000 -0.194 0.000 0.814 196 A HN 0.494 nan 8.150 nan 0.000 0.444 197 Q N -0.329 119.382 119.800 -0.149 0.000 2.515 197 Q HA -0.043 4.297 4.340 0.000 0.000 0.212 197 Q C 1.353 177.308 176.000 -0.075 0.000 0.970 197 Q CA 0.700 56.450 55.803 -0.088 0.000 0.941 197 Q CB -0.429 28.268 28.738 -0.069 0.000 0.998 197 Q HN 0.896 nan 8.270 nan 0.000 0.518 198 N N -0.618 118.028 118.700 -0.091 0.000 2.392 198 N HA 0.063 4.803 4.740 0.000 0.000 0.177 198 N C 0.204 175.704 175.510 -0.017 0.000 1.066 198 N CA 0.069 53.088 53.050 -0.051 0.000 0.895 198 N CB 0.478 38.934 38.487 -0.052 0.000 0.988 198 N HN 0.042 nan 8.380 nan 0.000 0.457 199 A N 0.449 123.266 122.820 -0.005 0.000 2.246 199 A HA 0.226 4.546 4.320 0.000 0.000 0.291 199 A C 0.336 177.904 177.584 -0.027 0.000 1.103 199 A CA -0.390 51.673 52.037 0.044 0.000 0.844 199 A CB 0.421 19.523 19.000 0.171 0.000 1.136 199 A HN 0.251 nan 8.150 nan 0.000 0.500 200 D N -0.074 120.291 120.400 -0.059 0.000 2.323 200 D HA 0.025 4.665 4.640 0.000 0.000 0.209 200 D C -0.420 175.755 176.300 -0.208 0.000 0.973 200 D CA 0.931 54.871 54.000 -0.099 0.000 0.874 200 D CB 0.084 40.849 40.800 -0.058 0.000 0.930 200 D HN 0.446 nan 8.370 nan 0.000 0.521 201 N N 1.125 119.605 118.700 -0.367 0.000 2.295 201 N HA 0.298 5.038 4.740 0.000 0.000 0.293 201 N C -0.997 174.315 175.510 -0.330 0.000 1.040 201 N CA -0.405 52.302 53.050 -0.572 0.000 0.840 201 N CB 2.149 39.698 38.487 -1.564 0.000 1.468 201 N HN -0.152 nan 8.380 nan 0.000 0.478 202 Q N 1.129 120.845 119.800 -0.140 0.000 2.356 202 Q HA 0.622 4.962 4.340 0.000 0.000 0.270 202 Q C -0.840 175.189 176.000 0.048 0.000 1.058 202 Q CA -0.243 55.571 55.803 0.018 0.000 0.802 202 Q CB 2.788 31.532 28.738 0.009 0.000 1.303 202 Q HN 0.452 nan 8.270 nan 0.000 0.444 203 L N 3.347 124.643 121.223 0.122 0.000 2.471 203 L HA 0.497 4.837 4.340 0.000 0.000 0.263 203 L C -2.466 174.457 176.870 0.087 0.000 0.985 203 L CA -1.937 52.958 54.840 0.091 0.000 0.868 203 L CB 1.942 44.080 42.059 0.132 0.000 1.203 203 L HN 0.351 nan 8.230 nan 0.000 0.429 204 P HA 0.372 nan 4.420 nan 0.000 0.269 204 P C 0.032 177.361 177.300 0.048 0.000 1.215 204 P CA -0.035 63.094 63.100 0.048 0.000 0.780 204 P CB 1.169 32.884 31.700 0.025 0.000 0.898 205 G N 0.655 109.487 108.800 0.052 0.000 2.342 205 G HA2 0.524 4.484 3.960 0.000 0.000 0.297 205 G HA3 0.524 4.484 3.960 0.000 0.000 0.297 205 G C -1.863 173.067 174.900 0.050 0.000 1.313 205 G CA -0.728 44.402 45.100 0.050 0.000 0.830 205 G HN 0.467 nan 8.290 nan 0.000 0.506 206 I N -0.870 119.729 120.570 0.048 0.000 2.608 206 I HA 0.534 4.704 4.170 0.000 0.000 0.295 206 I C -0.153 175.995 176.117 0.051 0.000 1.049 206 I CA -1.209 60.118 61.300 0.045 0.000 1.063 206 I CB 2.333 40.355 38.000 0.037 0.000 1.248 206 I HN 0.351 nan 8.210 nan 0.000 0.424 207 I N 4.068 124.666 120.570 0.047 0.000 2.578 207 I HA -0.037 4.133 4.170 0.000 0.000 0.286 207 I C 1.433 177.583 176.117 0.055 0.000 1.126 207 I CA 0.321 61.649 61.300 0.048 0.000 1.380 207 I CB 0.983 39.002 38.000 0.032 0.000 1.408 207 I HN 0.861 nan 8.210 nan 0.000 0.532 208 S N 4.475 120.220 115.700 0.075 0.000 2.528 208 S HA 0.023 4.493 4.470 0.000 0.000 0.219 208 S C 0.289 174.984 174.600 0.160 0.000 0.985 208 S CA 0.144 58.399 58.200 0.092 0.000 0.914 208 S CB -0.039 63.209 63.200 0.080 0.000 0.776 208 S HN 0.794 nan 8.310 nan 0.000 0.526 209 H N -0.984 118.096 119.070 0.016 0.000 3.081 209 H HA 0.604 5.160 4.556 -0.000 0.000 0.322 209 H C -2.079 173.255 175.328 0.010 0.000 1.266 209 H CA -0.721 55.333 56.048 0.011 0.000 1.279 209 H CB 0.947 30.715 29.762 0.009 0.000 1.954 209 H HN 0.208 nan 8.280 nan 0.000 0.530 210 I N 3.545 123.730 120.570 -0.642 0.000 2.586 210 I HA 0.221 4.391 4.170 0.000 0.000 0.288 210 I C -1.038 174.785 176.117 -0.491 0.000 1.147 210 I CA -0.452 60.608 61.300 -0.401 0.000 1.047 210 I CB 2.081 39.969 38.000 -0.187 0.000 1.244 210 I HN 0.576 nan 8.210 nan 0.000 0.429 211 E N 7.202 127.229 120.200 -0.288 0.000 2.176 211 E HA 0.478 4.829 4.350 0.000 0.000 0.267 211 E C -1.038 175.516 176.600 -0.076 0.000 0.893 211 E CA -0.782 55.532 56.400 -0.144 0.000 0.761 211 E CB 1.382 31.079 29.700 -0.006 0.000 1.133 211 E HN 0.485 nan 8.360 nan 0.000 0.409 212 R N 3.333 123.797 120.500 -0.060 0.000 2.229 212 R HA 0.344 4.684 4.340 0.000 0.000 0.332 212 R C 0.382 176.666 176.300 -0.027 0.000 0.989 212 R CA -0.416 55.659 56.100 -0.041 0.000 0.842 212 R CB 1.754 32.030 30.300 -0.040 0.000 1.119 212 R HN 0.659 nan 8.270 nan 0.000 0.456 213 G N 0.991 109.776 108.800 -0.024 0.000 2.928 213 G HA2 0.276 4.236 3.960 0.000 0.000 0.163 213 G HA3 0.276 4.236 3.960 0.000 0.000 0.163 213 G C 0.510 175.398 174.900 -0.019 0.000 1.573 213 G CA 0.373 45.462 45.100 -0.019 0.000 1.084 213 G HN 0.557 nan 8.290 nan 0.000 0.569 214 A N -1.311 121.498 122.820 -0.019 0.000 2.055 214 A HA 0.293 4.613 4.320 0.000 0.000 0.205 214 A C 1.773 179.345 177.584 -0.020 0.000 1.235 214 A CA 1.398 53.424 52.037 -0.018 0.000 0.822 214 A CB 0.105 19.096 19.000 -0.016 0.000 0.903 214 A HN 0.634 nan 8.150 nan 0.000 0.473 215 E N -1.881 118.305 120.200 -0.024 0.000 2.500 215 E HA 0.191 4.541 4.350 0.000 0.000 0.217 215 E C -0.189 176.391 176.600 -0.034 0.000 0.848 215 E CA -0.273 56.111 56.400 -0.028 0.000 1.217 215 E CB 0.131 29.813 29.700 -0.029 0.000 1.217 215 E HN 0.316 nan 8.360 nan 0.000 0.573 216 Q N 0.275 120.054 119.800 -0.035 0.000 2.484 216 Q HA 0.550 4.890 4.340 0.000 0.000 0.285 216 Q C -1.050 174.928 176.000 -0.036 0.000 1.097 216 Q CA -0.717 55.061 55.803 -0.041 0.000 0.802 216 Q CB 2.398 31.107 28.738 -0.049 0.000 1.444 216 Q HN 0.128 nan 8.270 nan 0.000 0.429 217 C N 0.392 119.669 119.300 -0.038 0.000 2.608 217 C HA 0.371 4.831 4.460 0.000 0.000 0.325 217 C C -0.267 174.702 174.990 -0.034 0.000 1.147 217 C CA -0.673 58.324 59.018 -0.036 0.000 1.359 217 C CB 1.905 29.623 27.740 -0.038 0.000 1.912 217 C HN 0.813 nan 8.230 nan 0.000 0.466 218 E N 2.025 122.210 120.200 -0.025 0.000 2.046 218 E HA 0.466 4.816 4.350 0.000 0.000 0.279 218 E C -1.117 175.482 176.600 -0.003 0.000 0.989 218 E CA -0.110 56.284 56.400 -0.010 0.000 0.798 218 E CB 0.836 30.544 29.700 0.012 0.000 1.086 218 E HN 0.573 nan 8.360 nan 0.000 0.399 219 V N 6.772 126.683 119.914 -0.005 0.000 2.348 219 V HA 0.244 4.364 4.120 0.000 0.000 0.270 219 V C 0.244 176.361 176.094 0.037 0.000 1.037 219 V CA -0.572 61.731 62.300 0.005 0.000 0.872 219 V CB 0.837 32.661 31.823 0.002 0.000 1.002 219 V HN 0.631 nan 8.190 nan 0.000 0.464 220 L N 5.787 127.054 121.223 0.073 0.000 2.275 220 L HA 0.571 4.911 4.340 0.000 0.000 0.288 220 L C -0.074 176.846 176.870 0.084 0.000 1.046 220 L CA -0.050 54.843 54.840 0.088 0.000 0.805 220 L CB 1.365 43.498 42.059 0.124 0.000 1.193 220 L HN 0.599 nan 8.230 nan 0.000 0.426 221 M N 3.381 123.029 119.600 0.080 0.000 2.227 221 M HA 0.522 5.002 4.480 0.000 0.000 0.335 221 M C -0.430 175.919 176.300 0.081 0.000 1.053 221 M CA -0.540 54.808 55.300 0.080 0.000 0.973 221 M CB 1.710 34.362 32.600 0.087 0.000 1.623 221 M HN 0.679 nan 8.290 nan 0.000 0.434 222 A N 6.383 129.245 122.820 0.069 0.000 2.354 222 A HA 0.543 4.863 4.320 0.000 0.000 0.281 222 A C -0.668 176.950 177.584 0.057 0.000 1.174 222 A CA -0.454 51.619 52.037 0.061 0.000 0.828 222 A CB 0.023 19.053 19.000 0.051 0.000 1.099 222 A HN 0.940 nan 8.150 nan 0.000 0.516 223 L N 3.632 124.889 121.223 0.058 0.000 2.399 223 L HA 0.298 4.638 4.340 0.000 0.000 0.265 223 L C -1.392 175.492 176.870 0.024 0.000 1.089 223 L CA -1.935 52.929 54.840 0.039 0.000 0.802 223 L CB 1.222 43.301 42.059 0.033 0.000 1.180 223 L HN 0.471 nan 8.230 nan 0.000 0.454 224 P HA -0.157 nan 4.420 nan 0.000 0.222 224 P C 0.618 177.921 177.300 0.004 0.000 1.142 224 P CA 1.019 64.122 63.100 0.006 0.000 0.788 224 P CB 0.188 31.886 31.700 -0.004 0.000 0.767 225 D N -1.682 118.719 120.400 0.002 0.000 2.097 225 D HA -0.055 4.585 4.640 0.000 0.000 0.197 225 D C 1.836 178.149 176.300 0.023 0.000 0.984 225 D CA 2.027 56.032 54.000 0.007 0.000 0.826 225 D CB -0.086 40.716 40.800 0.003 0.000 0.973 225 D HN 0.230 nan 8.370 nan 0.000 0.460 226 G N -0.035 108.784 108.800 0.032 0.000 2.480 226 G HA2 -0.181 3.779 3.960 0.000 0.000 0.193 226 G HA3 -0.181 3.779 3.960 0.000 0.000 0.193 226 G C 0.289 175.220 174.900 0.051 0.000 1.004 226 G CA -0.313 44.808 45.100 0.036 0.000 0.696 226 G HN 0.295 nan 8.290 nan 0.000 0.478 227 Q N 0.730 120.570 119.800 0.066 0.000 2.524 227 Q HA 0.489 4.829 4.340 0.000 0.000 0.246 227 Q C -0.416 175.648 176.000 0.106 0.000 1.063 227 Q CA 0.892 56.755 55.803 0.101 0.000 0.945 227 Q CB 0.474 29.302 28.738 0.150 0.000 1.292 227 Q HN 0.200 nan 8.270 nan 0.000 0.518 228 T N 1.534 116.160 114.554 0.120 0.000 2.812 228 T HA 0.447 4.797 4.350 0.000 0.000 0.282 228 T C -0.937 173.848 174.700 0.141 0.000 0.990 228 T CA -0.612 61.552 62.100 0.108 0.000 0.960 228 T CB 0.649 69.558 68.868 0.068 0.000 0.948 228 T HN 0.360 nan 8.240 nan 0.000 0.438 229 L N 3.358 124.673 121.223 0.154 0.000 2.275 229 L HA 0.667 5.007 4.340 0.000 0.000 0.288 229 L C -0.309 176.609 176.870 0.080 0.000 1.046 229 L CA -0.495 54.450 54.840 0.174 0.000 0.805 229 L CB 0.514 42.718 42.059 0.242 0.000 1.193 229 L HN 0.775 nan 8.230 nan 0.000 0.426 230 C N 5.334 124.646 119.300 0.020 0.000 2.341 230 C HA 0.921 5.381 4.460 0.000 0.000 0.338 230 C C 0.115 175.087 174.990 -0.030 0.000 1.257 230 C CA -0.200 58.814 59.018 -0.007 0.000 1.883 230 C CB 0.189 27.909 27.740 -0.034 0.000 2.334 230 C HN 0.955 nan 8.230 nan 0.000 0.524 231 A N 4.204 127.009 122.820 -0.024 0.000 2.427 231 A HA 0.679 4.999 4.320 0.000 0.000 0.298 231 A C -0.340 177.213 177.584 -0.052 0.000 1.036 231 A CA -0.234 51.775 52.037 -0.047 0.000 0.701 231 A CB 1.210 20.188 19.000 -0.038 0.000 1.250 231 A HN 0.776 nan 8.150 nan 0.000 0.412 232 T N 2.501 117.008 114.554 -0.078 0.000 2.811 232 T HA 0.464 4.814 4.350 0.000 0.000 0.309 232 T C -0.210 174.439 174.700 -0.086 0.000 1.005 232 T CA -0.049 62.004 62.100 -0.079 0.000 0.955 232 T CB 0.101 68.912 68.868 -0.096 0.000 0.970 232 T HN 0.460 nan 8.240 nan 0.000 0.496 233 V N 7.107 126.984 119.914 -0.061 0.000 2.472 233 V HA 0.363 4.483 4.120 0.000 0.000 0.290 233 V C -1.985 174.082 176.094 -0.045 0.000 1.037 233 V CA -2.290 59.979 62.300 -0.053 0.000 0.908 233 V CB 1.554 33.359 31.823 -0.029 0.000 0.985 233 V HN 0.572 nan 8.190 nan 0.000 0.454 234 P HA 0.070 nan 4.420 nan 0.000 0.280 234 P C 1.015 178.300 177.300 -0.025 0.000 1.278 234 P CA -0.111 62.966 63.100 -0.038 0.000 0.787 234 P CB 0.445 32.123 31.700 -0.036 0.000 1.163 235 V N -1.926 117.975 119.914 -0.022 0.000 2.446 235 V HA -0.079 4.041 4.120 0.000 0.000 0.244 235 V C 1.396 177.484 176.094 -0.009 0.000 1.039 235 V CA 1.580 63.870 62.300 -0.016 0.000 1.045 235 V CB -1.625 30.188 31.823 -0.017 0.000 0.681 235 V HN 0.449 nan 8.190 nan 0.000 0.459 236 N N 0.797 119.493 118.700 -0.008 0.000 2.626 236 N HA -0.110 4.630 4.740 0.000 0.000 0.193 236 N C 1.071 176.584 175.510 0.005 0.000 1.213 236 N CA 1.251 54.299 53.050 -0.002 0.000 0.914 236 N CB 0.129 38.615 38.487 -0.003 0.000 0.994 236 N HN 0.755 nan 8.380 nan 0.000 0.447 237 E N -0.606 119.597 120.200 0.006 0.000 2.555 237 E HA 0.254 4.604 4.350 0.000 0.000 0.209 237 E C -0.070 176.542 176.600 0.020 0.000 0.847 237 E CA -0.062 56.350 56.400 0.019 0.000 1.438 237 E CB 0.746 30.459 29.700 0.023 0.000 1.420 237 E HN 0.321 nan 8.360 nan 0.000 0.755 238 A N 1.426 124.249 122.820 0.006 0.000 3.219 238 A HA 0.244 4.564 4.320 0.000 0.000 0.314 238 A C 0.813 178.394 177.584 -0.006 0.000 1.081 238 A CA -0.061 51.977 52.037 0.002 0.000 0.995 238 A CB -0.328 18.667 19.000 -0.009 0.000 1.067 238 A HN 0.143 nan 8.150 nan 0.000 0.533 239 T N -2.832 111.722 114.554 -0.001 0.000 3.056 239 T HA -0.014 4.336 4.350 0.000 0.000 0.241 239 T C 1.910 176.608 174.700 -0.003 0.000 1.006 239 T CA 1.620 63.717 62.100 -0.005 0.000 1.115 239 T CB -0.120 68.747 68.868 -0.003 0.000 0.939 239 T HN 0.347 nan 8.240 nan 0.000 0.462 240 S N 0.177 115.879 115.700 0.003 0.000 2.489 240 S HA 0.324 4.794 4.470 0.000 0.000 0.228 240 S C 0.741 175.344 174.600 0.005 0.000 0.995 240 S CA -0.292 57.911 58.200 0.005 0.000 0.934 240 S CB -0.867 62.338 63.200 0.009 0.000 0.771 240 S HN 0.548 nan 8.310 nan 0.000 0.522 241 L N 2.181 123.408 121.223 0.006 0.000 2.499 241 L HA 0.282 4.622 4.340 0.000 0.000 0.273 241 L C 0.317 177.184 176.870 -0.005 0.000 1.195 241 L CA 0.191 55.035 54.840 0.007 0.000 0.882 241 L CB 0.365 42.429 42.059 0.009 0.000 1.133 241 L HN 0.357 nan 8.230 nan 0.000 0.483 242 Q N 1.714 121.514 119.800 -0.001 0.000 2.495 242 Q HA 0.304 4.644 4.340 0.000 0.000 0.287 242 Q C -1.103 174.895 176.000 -0.004 0.000 1.078 242 Q CA -0.808 54.990 55.803 -0.008 0.000 0.793 242 Q CB 2.564 31.300 28.738 -0.003 0.000 1.459 242 Q HN 0.543 nan 8.270 nan 0.000 0.422 243 Q N -0.471 119.324 119.800 -0.008 0.000 2.340 243 Q HA 0.357 4.697 4.340 0.000 0.000 0.249 243 Q C 0.476 176.486 176.000 0.017 0.000 0.957 243 Q CA 1.364 57.170 55.803 0.006 0.000 0.882 243 Q CB 0.476 29.218 28.738 0.008 0.000 1.235 243 Q HN 0.896 nan 8.270 nan 0.000 0.439 244 G N 1.736 110.551 108.800 0.026 0.000 2.184 244 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 244 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 244 G C -0.083 174.831 174.900 0.023 0.000 0.975 244 G CA 0.357 45.472 45.100 0.025 0.000 0.642 244 G HN 0.607 nan 8.290 nan 0.000 0.536 245 Q N 0.152 119.965 119.800 0.023 0.000 2.340 245 Q HA 0.288 4.628 4.340 0.000 0.000 0.249 245 Q C 0.152 176.169 176.000 0.029 0.000 0.957 245 Q CA -0.238 55.579 55.803 0.023 0.000 0.882 245 Q CB 0.536 29.287 28.738 0.022 0.000 1.235 245 Q HN 0.457 nan 8.270 nan 0.000 0.439 246 N N 1.387 120.103 118.700 0.027 0.000 2.406 246 N HA 0.194 4.934 4.740 0.000 0.000 0.251 246 N C -0.604 174.928 175.510 0.037 0.000 1.069 246 N CA -0.394 52.673 53.050 0.030 0.000 0.947 246 N CB 0.694 39.194 38.487 0.022 0.000 1.111 246 N HN 0.281 nan 8.380 nan 0.000 0.497 247 V N 0.212 120.156 119.914 0.050 0.000 3.184 247 V HA 0.698 4.818 4.120 0.000 0.000 0.308 247 V C 0.018 176.162 176.094 0.083 0.000 1.243 247 V CA -0.610 61.731 62.300 0.068 0.000 1.058 247 V CB 1.943 33.815 31.823 0.082 0.000 1.183 247 V HN 0.325 nan 8.190 nan 0.000 0.471 248 T N 1.034 115.662 114.554 0.124 0.000 3.143 248 T HA 0.726 5.076 4.350 0.000 0.000 0.312 248 T C -0.314 174.553 174.700 0.278 0.000 0.986 248 T CA 0.180 62.371 62.100 0.152 0.000 1.024 248 T CB 1.128 70.059 68.868 0.105 0.000 1.030 248 T HN 1.282 nan 8.240 nan 0.000 0.448 249 A N 3.385 126.355 122.820 0.251 0.000 2.388 249 A HA 0.761 5.081 4.320 0.000 0.000 0.257 249 A C -0.770 177.057 177.584 0.406 0.000 1.095 249 A CA -0.276 51.929 52.037 0.281 0.000 0.791 249 A CB -0.053 19.086 19.000 0.232 0.000 1.029 249 A HN 0.874 nan 8.150 nan 0.000 0.489 250 Y N -0.756 119.699 120.300 0.257 0.000 2.534 250 Y HA 0.779 5.329 4.550 -0.000 0.000 0.345 250 Y C -1.048 175.078 175.900 0.376 0.000 1.031 250 Y CA -2.535 55.688 58.100 0.205 0.000 1.022 250 Y CB 0.909 39.417 38.460 0.080 0.000 1.292 250 Y HN 0.899 nan 8.280 nan 0.000 0.459 251 F N -0.361 119.687 119.950 0.164 0.000 2.703 251 F HA 0.573 5.100 4.527 -0.000 0.000 0.308 251 F C -1.643 174.237 175.800 0.134 0.000 1.126 251 F CA -1.544 56.529 58.000 0.121 0.000 0.959 251 F CB 1.200 40.263 39.000 0.106 0.000 1.297 251 F HN 0.504 nan 8.300 nan 0.000 0.441 252 N N 0.788 119.609 118.700 0.203 0.000 2.508 252 N HA 0.446 5.186 4.740 0.000 0.000 0.285 252 N C 0.876 176.440 175.510 0.089 0.000 1.144 252 N CA 0.265 53.365 53.050 0.082 0.000 0.978 252 N CB 2.006 40.557 38.487 0.108 0.000 1.180 252 N HN 0.956 nan 8.380 nan 0.000 0.484 253 A N 1.142 123.987 122.820 0.041 0.000 1.986 253 A HA -0.226 4.094 4.320 0.000 0.000 0.220 253 A C 1.257 178.818 177.584 -0.039 0.000 1.171 253 A CA 1.994 54.052 52.037 0.036 0.000 0.640 253 A CB -0.418 18.633 19.000 0.085 0.000 0.811 253 A HN 0.794 nan 8.150 nan 0.000 0.451 254 D N -0.923 119.444 120.400 -0.055 0.000 2.349 254 D HA 0.054 4.694 4.640 0.000 0.000 0.224 254 D C 0.463 176.595 176.300 -0.281 0.000 1.029 254 D CA 0.799 54.714 54.000 -0.142 0.000 0.879 254 D CB -0.401 40.347 40.800 -0.087 0.000 0.906 254 D HN 0.191 nan 8.370 nan 0.000 0.528 255 S N -0.098 115.431 115.700 -0.285 0.000 2.484 255 S HA 0.395 4.865 4.470 0.000 0.000 0.242 255 S C -0.474 173.827 174.600 -0.499 0.000 1.158 255 S CA -0.589 57.204 58.200 -0.678 0.000 1.162 255 S CB 0.559 63.489 63.200 -0.449 0.000 0.850 255 S HN 0.097 nan 8.310 nan 0.000 0.477 256 V N 1.436 121.153 119.914 -0.328 0.000 2.932 256 V HA 0.516 4.636 4.120 0.000 0.000 0.307 256 V C -0.734 175.250 176.094 -0.185 0.000 1.147 256 V CA -0.764 61.414 62.300 -0.204 0.000 0.951 256 V CB 2.238 34.053 31.823 -0.013 0.000 1.031 256 V HN 0.340 nan 8.190 nan 0.000 0.426 257 I N 4.175 124.648 120.570 -0.162 0.000 2.493 257 I HA 0.511 4.681 4.170 0.000 0.000 0.298 257 I C -0.915 175.145 176.117 -0.094 0.000 0.998 257 I CA -0.736 60.487 61.300 -0.128 0.000 1.137 257 I CB 1.918 39.842 38.000 -0.125 0.000 1.310 257 I HN 0.336 nan 8.210 nan 0.000 0.445 258 I N 3.938 124.464 120.570 -0.073 0.000 2.607 258 I HA 0.610 4.780 4.170 0.000 0.000 0.305 258 I C 0.106 176.195 176.117 -0.046 0.000 0.995 258 I CA -0.628 60.642 61.300 -0.049 0.000 1.148 258 I CB 1.744 39.725 38.000 -0.032 0.000 1.323 258 I HN 0.584 nan 8.210 nan 0.000 0.461 259 A N 3.837 126.638 122.820 -0.032 0.000 2.414 259 A HA 0.742 5.062 4.320 0.000 0.000 0.286 259 A C -0.337 177.255 177.584 0.013 0.000 1.073 259 A CA -0.410 51.613 52.037 -0.024 0.000 0.727 259 A CB 1.169 20.140 19.000 -0.049 0.000 1.215 259 A HN 0.779 nan 8.150 nan 0.000 0.430 260 T N -0.211 114.352 114.554 0.014 0.000 2.906 260 T HA 0.595 4.945 4.350 0.000 0.000 0.295 260 T C 0.774 175.489 174.700 0.024 0.000 1.075 260 T CA -0.731 61.389 62.100 0.033 0.000 1.005 260 T CB 1.045 69.931 68.868 0.029 0.000 1.136 260 T HN 0.284 nan 8.240 nan 0.000 0.498 261 L N 0.937 122.179 121.223 0.032 0.000 2.156 261 L HA 0.090 4.430 4.340 0.000 0.000 0.208 261 L C 1.950 178.833 176.870 0.022 0.000 1.095 261 L CA 0.600 55.456 54.840 0.027 0.000 0.770 261 L CB -0.783 41.298 42.059 0.037 0.000 0.914 261 L HN 1.099 nan 8.230 nan 0.000 0.439 262 C N 0.000 119.313 119.300 0.021 0.000 2.653 262 C HA 0.000 4.460 4.460 0.000 0.000 0.325 262 C CA 0.000 59.029 59.018 0.018 0.000 1.963 262 C CB 0.000 27.748 27.740 0.013 0.000 2.134 262 C HN 0.000 nan 8.230 nan 0.000 0.568