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 1br5_1_A DATA FIRST_RESID 1 DATA SEQUENCE IFPKQYPIIN FTTAGATVQS YTNFIRAVRG RLTTGADVRH EIPVLPNRVG DATA SEQUENCE LPINQRFILV ELSNHAELSV TLALDVTNAY VVGYRAGNSA YFFHPDNQED DATA SEQUENCE AEAITHLFTD VQNRYTFAFG GNYDRLEQLA GNLRENIELG NGPLEEAISA DATA SEQUENCE LYYYSTGGTQ LPTLARSFII CIQMISEAAR FQYIEGEMRT RIRYNRRSAP DATA SEQUENCE DPSVITLENS WGRLSTAIQE SNQGAFASPI QLQRRNGSKF SVYDVSILIP DATA SEQUENCE IIALMVYRCA PPPSSQF 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.210 176.117 0.154 0.000 1.063 1 I CA 0.000 61.355 61.300 0.092 0.000 1.566 1 I CB 0.000 38.030 38.000 0.050 0.000 1.214 2 F N 4.188 124.131 119.950 -0.011 0.000 2.371 2 F HA 0.669 4.209 4.527 -1.645 0.000 0.329 2 F C -2.047 173.724 175.800 -0.049 0.000 1.107 2 F CA -2.605 55.381 58.000 -0.022 0.000 1.137 2 F CB 0.979 39.971 39.000 -0.014 0.000 1.214 2 F HN 0.287 nan 8.300 nan 0.000 0.536 3 P HA 0.058 nan 4.420 nan 0.000 0.266 3 P C -1.116 175.897 177.300 -0.479 0.000 1.419 3 P CA 0.096 62.895 63.100 -0.502 0.000 1.112 3 P CB 0.154 31.554 31.700 -0.500 0.000 1.438 4 K N 0.958 121.185 120.400 -0.288 0.000 6.265 4 K HA -0.133 3.200 4.320 -1.645 0.000 0.828 4 K C -0.377 176.062 176.600 -0.269 0.000 2.300 4 K CA 0.527 56.666 56.287 -0.246 0.000 1.674 4 K CB -1.068 31.261 32.500 -0.285 0.000 2.471 4 K HN 0.380 nan 8.250 nan 0.000 0.229 5 Q N 2.725 122.461 119.800 -0.106 0.000 2.294 5 Q HA 0.328 3.681 4.340 -1.645 0.000 0.257 5 Q C -0.522 175.477 176.000 -0.002 0.000 0.955 5 Q CA -0.126 55.675 55.803 -0.002 0.000 0.936 5 Q CB 0.371 29.155 28.738 0.076 0.000 1.188 5 Q HN 0.325 nan 8.270 nan 0.000 0.420 6 Y N 3.621 124.004 120.300 0.139 0.000 2.652 6 Y HA 0.066 3.631 4.550 -1.641 0.000 0.344 6 Y C -1.491 174.480 175.900 0.119 0.000 1.254 6 Y CA -1.337 56.841 58.100 0.130 0.000 1.480 6 Y CB -0.270 38.293 38.460 0.171 0.000 1.345 6 Y HN 0.525 nan 8.280 nan 0.000 0.617 7 P HA 0.078 nan 4.420 nan 0.000 0.268 7 P C -0.798 176.620 177.300 0.196 0.000 1.205 7 P CA 0.378 63.588 63.100 0.182 0.000 0.771 7 P CB 0.789 32.573 31.700 0.139 0.000 0.858 8 I N 3.288 123.962 120.570 0.173 0.000 2.509 8 I HA 0.479 3.662 4.170 -1.645 0.000 0.293 8 I C 0.387 176.606 176.117 0.170 0.000 1.020 8 I CA -1.038 60.373 61.300 0.186 0.000 1.088 8 I CB 1.494 39.600 38.000 0.177 0.000 1.267 8 I HN 0.269 nan 8.210 nan 0.000 0.430 9 I N 4.821 125.512 120.570 0.203 0.000 2.466 9 I HA 0.321 3.504 4.170 -1.645 0.000 0.289 9 I C -0.423 175.876 176.117 0.304 0.000 1.026 9 I CA -0.327 61.112 61.300 0.233 0.000 1.078 9 I CB 1.937 40.056 38.000 0.199 0.000 1.249 9 I HN 0.487 nan 8.210 nan 0.000 0.429 10 N N 5.183 124.039 118.700 0.260 0.000 2.466 10 N HA 0.708 4.462 4.740 -1.645 0.000 0.294 10 N C -1.334 174.305 175.510 0.214 0.000 1.129 10 N CA -0.307 52.860 53.050 0.194 0.000 0.931 10 N CB 1.522 40.074 38.487 0.109 0.000 1.193 10 N HN 0.405 nan 8.380 nan 0.000 0.500 11 F N -0.231 119.614 119.950 -0.176 0.000 2.641 11 F HA 0.553 4.096 4.527 -1.640 0.000 0.308 11 F C -1.060 174.579 175.800 -0.268 0.000 1.105 11 F CA -0.451 57.310 58.000 -0.399 0.000 0.964 11 F CB 1.847 40.148 39.000 -1.165 0.000 1.294 11 F HN 0.296 nan 8.300 nan 0.000 0.442 12 T N 2.068 115.883 114.554 -1.233 0.000 2.886 12 T HA 0.374 3.737 4.350 -1.645 0.000 0.292 12 T C 0.604 174.637 174.700 -1.111 0.000 1.012 12 T CA 0.204 61.739 62.100 -0.941 0.000 0.982 12 T CB 1.396 69.966 68.868 -0.497 0.000 1.018 12 T HN 0.796 nan 8.240 nan 0.000 0.451 13 T N 1.550 115.717 114.554 -0.644 0.000 3.055 13 T HA 0.134 3.498 4.350 -1.645 0.000 0.265 13 T C 2.197 176.735 174.700 -0.271 0.000 1.111 13 T CA 0.752 62.650 62.100 -0.336 0.000 1.118 13 T CB -0.262 68.533 68.868 -0.123 0.000 0.909 13 T HN 0.617 nan 8.240 nan 0.000 0.501 14 A N 2.248 124.782 122.820 -0.476 0.000 1.859 14 A HA 0.253 3.586 4.320 -1.645 0.000 0.217 14 A C 2.145 179.488 177.584 -0.401 0.000 1.198 14 A CA 1.434 52.992 52.037 -0.799 0.000 0.629 14 A CB -1.168 17.434 19.000 -0.663 0.000 0.830 14 A HN 0.692 nan 8.150 nan 0.000 0.446 15 G N -1.479 107.174 108.800 -0.244 0.000 4.864 15 G HA2 0.533 3.507 3.960 -1.645 0.000 0.280 15 G HA3 0.533 3.507 3.960 -1.645 0.000 0.280 15 G C 0.060 174.914 174.900 -0.076 0.000 1.239 15 G CA 0.462 45.502 45.100 -0.099 0.000 0.951 15 G HN 0.733 nan 8.290 nan 0.000 0.583 16 A N 1.020 123.790 122.820 -0.083 0.000 2.462 16 A HA 0.723 4.056 4.320 -1.645 0.000 0.243 16 A C 0.854 178.468 177.584 0.050 0.000 1.076 16 A CA 0.698 52.727 52.037 -0.013 0.000 0.773 16 A CB 0.357 19.377 19.000 0.034 0.000 1.010 16 A HN 0.953 nan 8.150 nan 0.000 0.493 17 T N -1.942 112.673 114.554 0.101 0.000 2.812 17 T HA 0.449 3.812 4.350 -1.645 0.000 0.294 17 T C 0.768 175.547 174.700 0.132 0.000 1.159 17 T CA -0.006 62.141 62.100 0.079 0.000 1.008 17 T CB 0.651 69.551 68.868 0.054 0.000 1.289 17 T HN 0.458 nan 8.240 nan 0.000 0.514 18 V N 1.259 121.219 119.914 0.077 0.000 2.407 18 V HA -0.163 2.970 4.120 -1.645 0.000 0.248 18 V C 2.978 179.163 176.094 0.151 0.000 1.055 18 V CA 2.133 64.495 62.300 0.103 0.000 1.049 18 V CB -0.894 30.940 31.823 0.019 0.000 0.662 18 V HN 0.947 nan 8.190 nan 0.000 0.455 19 Q N 0.971 120.838 119.800 0.112 0.000 2.079 19 Q HA -0.196 3.158 4.340 -1.645 0.000 0.200 19 Q C 2.418 178.504 176.000 0.144 0.000 0.974 19 Q CA 2.419 58.285 55.803 0.104 0.000 0.840 19 Q CB -0.185 28.596 28.738 0.071 0.000 0.898 19 Q HN 0.758 nan 8.270 nan 0.000 0.430 20 S N -0.764 115.045 115.700 0.183 0.000 2.461 20 S HA -0.119 3.364 4.470 -1.645 0.000 0.228 20 S C 1.814 176.646 174.600 0.386 0.000 1.005 20 S CA 0.615 58.961 58.200 0.244 0.000 0.942 20 S CB -0.580 62.736 63.200 0.194 0.000 0.776 20 S HN 0.542 nan 8.310 nan 0.000 0.514 21 Y N 2.850 123.310 120.300 0.266 0.000 2.286 21 Y HA 0.019 3.578 4.550 -1.652 0.000 0.293 21 Y C 2.398 178.375 175.900 0.129 0.000 1.124 21 Y CA 1.609 59.833 58.100 0.208 0.000 1.178 21 Y CB -0.716 37.827 38.460 0.138 0.000 1.010 21 Y HN 0.258 nan 8.280 nan 0.000 0.536 22 T N 0.755 115.363 114.554 0.090 0.000 2.701 22 T HA -0.174 3.189 4.350 -1.645 0.000 0.263 22 T C 1.606 176.274 174.700 -0.054 0.000 1.040 22 T CA 1.485 63.578 62.100 -0.012 0.000 1.147 22 T CB -0.386 68.518 68.868 0.061 0.000 0.865 22 T HN 0.323 nan 8.240 nan 0.000 0.426 23 N N 1.164 119.884 118.700 0.034 0.000 2.037 23 N HA -0.127 3.626 4.740 -1.645 0.000 0.196 23 N C 1.523 177.047 175.510 0.023 0.000 1.034 23 N CA 1.265 54.343 53.050 0.046 0.000 0.861 23 N CB -0.782 37.768 38.487 0.105 0.000 1.039 23 N HN 0.379 nan 8.380 nan 0.000 0.427 24 F N 1.612 121.505 119.950 -0.096 0.000 2.095 24 F HA -0.092 3.445 4.527 -1.650 0.000 0.298 24 F C 2.066 177.714 175.800 -0.254 0.000 1.104 24 F CA 1.130 59.038 58.000 -0.153 0.000 1.232 24 F CB -0.258 38.598 39.000 -0.240 0.000 0.987 24 F HN -0.062 nan 8.300 nan 0.000 0.475 25 I N 0.512 120.696 120.570 -0.643 0.000 2.439 25 I HA -0.182 3.001 4.170 -1.645 0.000 0.251 25 I C 2.425 178.316 176.117 -0.377 0.000 1.139 25 I CA 1.109 62.017 61.300 -0.654 0.000 1.438 25 I CB -1.131 36.534 38.000 -0.559 0.000 1.085 25 I HN 0.226 nan 8.210 nan 0.000 0.427 26 R N 0.795 121.154 120.500 -0.235 0.000 2.073 26 R HA -0.122 3.231 4.340 -1.645 0.000 0.234 26 R C 2.429 178.647 176.300 -0.136 0.000 1.134 26 R CA 1.585 57.603 56.100 -0.137 0.000 0.952 26 R CB -0.401 29.855 30.300 -0.073 0.000 0.850 26 R HN 0.323 nan 8.270 nan 0.000 0.433 27 A N 0.756 123.488 122.820 -0.146 0.000 1.865 27 A HA -0.154 3.179 4.320 -1.645 0.000 0.217 27 A C 2.385 179.881 177.584 -0.146 0.000 1.191 27 A CA 1.624 53.598 52.037 -0.106 0.000 0.623 27 A CB -0.804 18.160 19.000 -0.060 0.000 0.826 27 A HN 0.137 nan 8.150 nan 0.000 0.444 28 V N 0.104 119.845 119.914 -0.288 0.000 2.332 28 V HA -0.305 2.829 4.120 -1.645 0.000 0.248 28 V C 2.726 178.719 176.094 -0.170 0.000 1.055 28 V CA 2.408 64.543 62.300 -0.276 0.000 1.038 28 V CB -0.774 30.739 31.823 -0.517 0.000 0.651 28 V HN 0.541 nan 8.190 nan 0.000 0.450 29 R N -0.218 120.179 120.500 -0.171 0.000 2.075 29 R HA -0.095 3.258 4.340 -1.645 0.000 0.232 29 R C 2.417 178.681 176.300 -0.060 0.000 1.126 29 R CA 1.416 57.455 56.100 -0.103 0.000 0.963 29 R CB -0.810 29.433 30.300 -0.095 0.000 0.858 29 R HN 0.589 nan 8.270 nan 0.000 0.435 30 G N 0.507 109.271 108.800 -0.059 0.000 2.443 30 G HA2 -0.249 2.724 3.960 -1.645 0.000 0.219 30 G HA3 -0.249 2.724 3.960 -1.645 0.000 0.219 30 G C 1.527 176.417 174.900 -0.017 0.000 1.131 30 G CA 0.246 45.328 45.100 -0.030 0.000 0.775 30 G HN 0.134 nan 8.290 nan 0.000 0.547 31 R N -0.223 120.263 120.500 -0.022 0.000 2.093 31 R HA 0.228 3.581 4.340 -1.645 0.000 0.224 31 R C 2.536 178.837 176.300 0.001 0.000 1.101 31 R CA 0.661 56.760 56.100 -0.001 0.000 0.979 31 R CB -0.413 29.890 30.300 0.004 0.000 0.877 31 R HN 0.412 nan 8.270 nan 0.000 0.441 32 L N -0.408 120.809 121.223 -0.010 0.000 2.068 32 L HA 0.046 3.399 4.340 -1.645 0.000 0.204 32 L C 0.900 177.775 176.870 0.008 0.000 1.076 32 L CA 1.012 55.852 54.840 0.000 0.000 0.753 32 L CB -0.715 41.343 42.059 -0.001 0.000 0.910 32 L HN 0.159 nan 8.230 nan 0.000 0.439 33 T N -3.231 111.328 114.554 0.008 0.000 2.897 33 T HA 0.129 3.492 4.350 -1.645 0.000 0.294 33 T C 1.177 175.882 174.700 0.009 0.000 1.004 33 T CA -0.170 61.940 62.100 0.017 0.000 1.106 33 T CB 1.264 70.143 68.868 0.018 0.000 0.949 33 T HN 0.166 nan 8.240 nan 0.000 0.520 34 T N 0.851 115.411 114.554 0.010 0.000 2.822 34 T HA 0.146 3.509 4.350 -1.645 0.000 0.270 34 T C 1.780 176.483 174.700 0.004 0.000 1.064 34 T CA 1.107 63.208 62.100 0.002 0.000 1.131 34 T CB -0.873 67.995 68.868 0.001 0.000 0.858 34 T HN 1.431 nan 8.240 nan 0.000 0.483 35 G N 1.510 110.315 108.800 0.008 0.000 4.240 35 G HA2 -0.001 2.972 3.960 -1.645 0.000 0.254 35 G HA3 -0.001 2.972 3.960 -1.645 0.000 0.254 35 G C 0.465 175.371 174.900 0.010 0.000 1.712 35 G CA -0.047 45.058 45.100 0.009 0.000 1.374 35 G HN 1.006 nan 8.290 nan 0.000 0.631 36 A N 0.102 122.927 122.820 0.008 0.000 2.292 36 A HA 0.532 3.865 4.320 -1.645 0.000 0.265 36 A C 0.787 178.375 177.584 0.006 0.000 1.133 36 A CA 1.721 53.761 52.037 0.005 0.000 0.807 36 A CB -0.250 18.752 19.000 0.003 0.000 1.102 36 A HN 2.169 nan 8.150 nan 0.000 0.502 37 D N -2.135 118.264 120.400 -0.001 0.000 3.916 37 D HA -0.075 3.578 4.640 -1.645 0.000 0.250 37 D C -0.580 175.715 176.300 -0.008 0.000 1.058 37 D CA 1.131 55.131 54.000 0.000 0.000 1.130 37 D CB -1.404 39.419 40.800 0.039 0.000 0.913 37 D HN 1.369 nan 8.370 nan 0.000 0.418 38 V N 1.519 121.414 119.914 -0.032 0.000 2.350 38 V HA 0.748 3.881 4.120 -1.645 0.000 0.285 38 V C 0.195 176.246 176.094 -0.073 0.000 1.014 38 V CA -0.823 61.458 62.300 -0.031 0.000 0.831 38 V CB 1.741 33.553 31.823 -0.019 0.000 1.000 38 V HN 0.241 nan 8.190 nan 0.000 0.433 39 R N 3.850 124.304 120.500 -0.077 0.000 2.229 39 R HA 0.409 3.763 4.340 -1.645 0.000 0.332 39 R C 0.142 176.389 176.300 -0.089 0.000 0.989 39 R CA -0.486 55.510 56.100 -0.174 0.000 0.842 39 R CB 0.263 30.468 30.300 -0.158 0.000 1.119 39 R HN 0.989 nan 8.270 nan 0.000 0.456 40 H N 2.560 121.625 119.070 -0.009 0.000 2.557 40 H HA -0.228 3.341 4.556 -1.646 0.000 0.319 40 H C 0.019 175.355 175.328 0.014 0.000 1.102 40 H CA 1.124 57.174 56.048 0.003 0.000 1.126 40 H CB -1.073 28.697 29.762 0.014 0.000 1.498 40 H HN 0.868 nan 8.280 nan 0.000 0.411 41 E N -2.899 117.344 120.200 0.072 0.000 4.071 41 E HA -0.235 3.128 4.350 -1.645 0.000 0.355 41 E C -0.143 176.490 176.600 0.056 0.000 0.653 41 E CA 1.120 57.554 56.400 0.058 0.000 1.298 41 E CB -0.836 28.904 29.700 0.067 0.000 1.712 41 E HN 0.472 nan 8.360 nan 0.000 0.416 42 I N 1.735 122.342 120.570 0.063 0.000 2.353 42 I HA 0.256 3.439 4.170 -1.645 0.000 0.293 42 I C -2.303 173.833 176.117 0.032 0.000 0.992 42 I CA -2.163 59.171 61.300 0.057 0.000 1.268 42 I CB 0.860 38.906 38.000 0.077 0.000 1.387 42 I HN -0.244 nan 8.210 nan 0.000 0.478 43 P HA 0.102 nan 4.420 nan 0.000 0.268 43 P C -0.921 176.398 177.300 0.032 0.000 1.204 43 P CA -0.119 62.997 63.100 0.027 0.000 0.768 43 P CB 0.526 32.243 31.700 0.028 0.000 0.842 44 V N 4.099 124.031 119.914 0.031 0.000 2.547 44 V HA 0.262 3.396 4.120 -1.645 0.000 0.299 44 V C 0.402 176.540 176.094 0.074 0.000 1.040 44 V CA -1.001 61.324 62.300 0.042 0.000 0.913 44 V CB 1.404 33.247 31.823 0.035 0.000 0.992 44 V HN 0.326 nan 8.190 nan 0.000 0.449 45 L N 6.616 127.893 121.223 0.090 0.000 2.426 45 L HA 0.376 3.729 4.340 -1.645 0.000 0.271 45 L C -1.877 175.038 176.870 0.074 0.000 1.169 45 L CA -1.348 53.546 54.840 0.091 0.000 0.836 45 L CB 0.321 42.464 42.059 0.139 0.000 1.112 45 L HN 0.494 nan 8.230 nan 0.000 0.465 46 P HA -0.011 nan 4.420 nan 0.000 0.268 46 P C -0.623 176.585 177.300 -0.154 0.000 1.205 46 P CA -0.399 62.659 63.100 -0.070 0.000 0.771 46 P CB 0.397 32.051 31.700 -0.076 0.000 0.858 47 N N 2.608 121.085 118.700 -0.373 0.000 2.454 47 N HA -0.062 3.691 4.740 -1.645 0.000 0.260 47 N C 1.548 176.893 175.510 -0.274 0.000 1.218 47 N CA 0.054 52.793 53.050 -0.518 0.000 0.904 47 N CB 0.484 38.425 38.487 -0.910 0.000 1.065 47 N HN 0.313 nan 8.380 nan 0.000 0.462 48 R N 2.227 122.614 120.500 -0.189 0.000 2.152 48 R HA -0.069 3.284 4.340 -1.645 0.000 0.232 48 R C 1.540 177.760 176.300 -0.134 0.000 1.117 48 R CA 0.888 56.905 56.100 -0.138 0.000 0.981 48 R CB -0.526 29.718 30.300 -0.093 0.000 0.870 48 R HN 0.283 nan 8.270 nan 0.000 0.451 49 V N 1.408 121.233 119.914 -0.148 0.000 2.223 49 V HA -0.133 3.000 4.120 -1.645 0.000 0.244 49 V C 2.042 178.067 176.094 -0.115 0.000 1.045 49 V CA 2.127 64.356 62.300 -0.119 0.000 1.000 49 V CB -0.778 30.975 31.823 -0.117 0.000 0.635 49 V HN 0.654 nan 8.190 nan 0.000 0.445 50 G N -0.154 108.565 108.800 -0.135 0.000 3.562 50 G HA2 0.331 3.304 3.960 -1.645 0.000 0.279 50 G HA3 0.331 3.304 3.960 -1.645 0.000 0.279 50 G C -0.245 174.589 174.900 -0.110 0.000 1.314 50 G CA -0.136 44.898 45.100 -0.109 0.000 1.189 50 G HN 0.264 nan 8.290 nan 0.000 0.562 51 L N 2.392 123.545 121.223 -0.117 0.000 2.262 51 L HA 0.477 3.830 4.340 -1.645 0.000 0.288 51 L C -1.883 174.925 176.870 -0.104 0.000 1.035 51 L CA -2.446 52.325 54.840 -0.116 0.000 0.820 51 L CB 1.263 43.240 42.059 -0.138 0.000 1.204 51 L HN -0.058 nan 8.230 nan 0.000 0.424 52 P HA 0.121 nan 4.420 nan 0.000 0.268 52 P C 1.114 178.366 177.300 -0.080 0.000 1.205 52 P CA -0.098 62.952 63.100 -0.083 0.000 0.771 52 P CB 0.974 32.631 31.700 -0.071 0.000 0.858 53 I N 1.626 122.138 120.570 -0.096 0.000 2.423 53 I HA -0.254 2.929 4.170 -1.645 0.000 0.254 53 I C 2.032 178.214 176.117 0.109 0.000 1.151 53 I CA 1.257 62.521 61.300 -0.060 0.000 1.421 53 I CB -0.784 37.059 38.000 -0.262 0.000 1.079 53 I HN 0.474 nan 8.210 nan 0.000 0.431 54 N N 1.064 119.771 118.700 0.013 0.000 2.571 54 N HA -0.178 3.575 4.740 -1.645 0.000 0.189 54 N C 1.349 176.912 175.510 0.088 0.000 1.154 54 N CA 0.676 53.717 53.050 -0.016 0.000 0.907 54 N CB 0.067 38.469 38.487 -0.141 0.000 0.977 54 N HN 0.494 nan 8.380 nan 0.000 0.449 55 Q N -0.622 119.250 119.800 0.121 0.000 2.149 55 Q HA 0.291 3.644 4.340 -1.645 0.000 0.221 55 Q C 1.283 177.281 176.000 -0.004 0.000 0.807 55 Q CA -0.399 55.452 55.803 0.079 0.000 1.000 55 Q CB 0.533 29.265 28.738 -0.010 0.000 1.157 55 Q HN 0.043 nan 8.270 nan 0.000 0.487 56 R N -0.706 119.749 120.500 -0.074 0.000 2.161 56 R HA 0.160 3.513 4.340 -1.645 0.000 0.213 56 R C -0.439 175.217 176.300 -1.072 0.000 1.055 56 R CA 0.750 56.471 56.100 -0.631 0.000 0.996 56 R CB 0.438 30.198 30.300 -0.901 0.000 0.901 56 R HN 0.063 nan 8.270 nan 0.000 0.456 57 F N -1.068 118.674 119.950 -0.346 0.000 2.588 57 F HA 0.420 3.958 4.527 -1.649 0.000 0.314 57 F C -0.136 175.545 175.800 -0.199 0.000 1.069 57 F CA -1.238 56.523 58.000 -0.397 0.000 0.931 57 F CB 1.148 39.707 39.000 -0.734 0.000 1.260 57 F HN -0.346 nan 8.300 nan 0.000 0.465 58 I N 2.471 123.126 120.570 0.141 0.000 2.693 58 I HA 0.559 3.742 4.170 -1.645 0.000 0.303 58 I C -1.165 175.066 176.117 0.191 0.000 1.025 58 I CA -0.852 60.542 61.300 0.157 0.000 1.086 58 I CB 1.748 39.814 38.000 0.110 0.000 1.268 58 I HN 0.263 nan 8.210 nan 0.000 0.440 59 L N 5.655 127.009 121.223 0.218 0.000 2.365 59 L HA 0.617 3.970 4.340 -1.645 0.000 0.273 59 L C -0.714 176.310 176.870 0.257 0.000 1.000 59 L CA -0.663 54.335 54.840 0.264 0.000 0.819 59 L CB 1.957 44.198 42.059 0.303 0.000 1.284 59 L HN 0.155 nan 8.230 nan 0.000 0.418 60 V N 2.849 122.929 119.914 0.277 0.000 2.350 60 V HA 0.358 3.491 4.120 -1.645 0.000 0.285 60 V C -0.035 176.209 176.094 0.251 0.000 1.014 60 V CA -0.732 61.742 62.300 0.291 0.000 0.831 60 V CB 1.603 33.624 31.823 0.330 0.000 1.000 60 V HN 0.627 nan 8.190 nan 0.000 0.433 61 E N 4.385 124.718 120.200 0.221 0.000 2.052 61 E HA 0.238 3.601 4.350 -1.645 0.000 0.283 61 E C -1.286 175.382 176.600 0.113 0.000 1.071 61 E CA -0.657 55.834 56.400 0.152 0.000 0.851 61 E CB 1.309 31.088 29.700 0.131 0.000 1.066 61 E HN 0.349 nan 8.360 nan 0.000 0.396 62 L N 3.859 125.136 121.223 0.090 0.000 2.264 62 L HA 0.209 3.562 4.340 -1.645 0.000 0.287 62 L C 0.046 176.907 176.870 -0.015 0.000 1.039 62 L CA 0.053 54.925 54.840 0.053 0.000 0.829 62 L CB 0.961 43.069 42.059 0.081 0.000 1.211 62 L HN 0.307 nan 8.230 nan 0.000 0.427 63 S N 3.560 119.213 115.700 -0.079 0.000 2.738 63 S HA 0.590 4.073 4.470 -1.645 0.000 0.284 63 S C -0.261 174.243 174.600 -0.160 0.000 1.146 63 S CA -0.736 57.389 58.200 -0.125 0.000 0.997 63 S CB 1.612 64.725 63.200 -0.144 0.000 1.081 63 S HN 0.688 nan 8.310 nan 0.000 0.553 64 N N -1.362 117.235 118.700 -0.172 0.000 2.708 64 N HA 0.141 3.894 4.740 -1.645 0.000 0.257 64 N C -0.238 175.180 175.510 -0.154 0.000 1.373 64 N CA -0.454 52.506 53.050 -0.151 0.000 0.843 64 N CB 0.876 39.301 38.487 -0.103 0.000 1.503 64 N HN 0.608 nan 8.380 nan 0.000 0.504 65 H N 1.013 120.019 119.070 -0.106 0.000 2.539 65 H HA -0.034 3.535 4.556 -1.646 0.000 0.292 65 H C 0.604 175.891 175.328 -0.068 0.000 1.069 65 H CA 1.749 57.748 56.048 -0.083 0.000 1.244 65 H CB 0.330 30.053 29.762 -0.064 0.000 1.365 65 H HN 0.514 nan 8.280 nan 0.000 0.575 66 A N 0.107 122.949 122.820 0.036 0.000 2.616 66 A HA 0.232 3.565 4.320 -1.645 0.000 0.294 66 A C 0.397 177.944 177.584 -0.062 0.000 1.091 66 A CA 0.154 52.197 52.037 0.010 0.000 0.971 66 A CB 0.219 19.236 19.000 0.027 0.000 1.222 66 A HN 0.258 nan 8.150 nan 0.000 0.521 67 E N -0.218 119.923 120.200 -0.097 0.000 2.210 67 E HA -0.173 3.190 4.350 -1.645 0.000 0.201 67 E C -0.888 175.575 176.600 -0.228 0.000 1.339 67 E CA 0.695 57.013 56.400 -0.135 0.000 0.699 67 E CB -1.688 27.957 29.700 -0.092 0.000 1.126 67 E HN 0.630 nan 8.360 nan 0.000 0.355 68 L N 0.491 121.526 121.223 -0.313 0.000 2.362 68 L HA 0.710 4.063 4.340 -1.645 0.000 0.271 68 L C 0.129 176.750 176.870 -0.414 0.000 1.002 68 L CA -1.056 53.411 54.840 -0.622 0.000 0.818 68 L CB 2.316 43.885 42.059 -0.816 0.000 1.298 68 L HN 0.024 nan 8.230 nan 0.000 0.420 69 S N 1.041 116.522 115.700 -0.365 0.000 2.569 69 S HA 0.735 4.218 4.470 -1.645 0.000 0.280 69 S C -0.974 173.635 174.600 0.014 0.000 1.111 69 S CA -0.492 57.632 58.200 -0.127 0.000 0.887 69 S CB 2.892 66.047 63.200 -0.076 0.000 1.095 69 S HN 0.273 nan 8.310 nan 0.000 0.476 70 V N 2.005 121.950 119.914 0.052 0.000 2.656 70 V HA 0.621 3.754 4.120 -1.645 0.000 0.307 70 V C -0.599 175.565 176.094 0.116 0.000 1.051 70 V CA -0.409 61.970 62.300 0.132 0.000 0.893 70 V CB 2.388 34.290 31.823 0.132 0.000 0.999 70 V HN 0.929 nan 8.190 nan 0.000 0.426 71 T N 6.013 120.629 114.554 0.103 0.000 2.786 71 T HA 0.618 3.981 4.350 -1.645 0.000 0.283 71 T C -0.656 174.167 174.700 0.205 0.000 0.992 71 T CA -0.294 61.886 62.100 0.135 0.000 0.954 71 T CB 1.011 69.937 68.868 0.097 0.000 0.934 71 T HN 0.222 nan 8.240 nan 0.000 0.440 72 L N 2.822 124.225 121.223 0.300 0.000 2.343 72 L HA 0.739 4.093 4.340 -1.645 0.000 0.275 72 L C 0.426 177.554 176.870 0.430 0.000 1.056 72 L CA -0.414 54.649 54.840 0.372 0.000 0.804 72 L CB 1.037 43.282 42.059 0.310 0.000 1.203 72 L HN 0.740 nan 8.230 nan 0.000 0.440 73 A N 4.084 127.173 122.820 0.448 0.000 2.276 73 A HA 0.704 4.037 4.320 -1.645 0.000 0.316 73 A C -0.972 176.795 177.584 0.306 0.000 1.229 73 A CA -0.472 51.744 52.037 0.298 0.000 0.851 73 A CB 0.376 19.440 19.000 0.107 0.000 1.165 73 A HN 0.499 nan 8.150 nan 0.000 0.513 74 L N 2.567 123.970 121.223 0.300 0.000 2.322 74 L HA 0.374 3.728 4.340 -1.645 0.000 0.281 74 L C -0.525 176.550 176.870 0.341 0.000 1.014 74 L CA -0.331 54.679 54.840 0.283 0.000 0.815 74 L CB 1.685 43.852 42.059 0.179 0.000 1.247 74 L HN 0.716 nan 8.230 nan 0.000 0.421 75 D N 2.385 122.970 120.400 0.308 0.000 2.313 75 D HA 0.110 3.764 4.640 -1.645 0.000 0.239 75 D C 1.093 177.411 176.300 0.029 0.000 1.142 75 D CA -0.227 53.852 54.000 0.131 0.000 0.847 75 D CB 2.009 42.920 40.800 0.185 0.000 1.082 75 D HN 0.248 nan 8.370 nan 0.000 0.480 76 V N 3.546 123.402 119.914 -0.098 0.000 2.332 76 V HA -0.282 2.852 4.120 -1.645 0.000 0.248 76 V C 2.491 178.583 176.094 -0.004 0.000 1.055 76 V CA 2.548 64.816 62.300 -0.053 0.000 1.038 76 V CB -0.749 31.002 31.823 -0.120 0.000 0.651 76 V HN 0.801 nan 8.190 nan 0.000 0.450 77 T N -0.859 113.675 114.554 -0.032 0.000 3.098 77 T HA -0.098 3.265 4.350 -1.645 0.000 0.266 77 T C 0.933 175.705 174.700 0.121 0.000 1.145 77 T CA 1.381 63.490 62.100 0.016 0.000 1.092 77 T CB -0.365 68.482 68.868 -0.036 0.000 0.908 77 T HN 0.720 nan 8.240 nan 0.000 0.526 78 N N -0.577 118.236 118.700 0.189 0.000 1.926 78 N HA 0.280 4.033 4.740 -1.645 0.000 0.221 78 N C 0.798 176.470 175.510 0.271 0.000 1.410 78 N CA 0.252 53.527 53.050 0.374 0.000 0.711 78 N CB -0.330 38.371 38.487 0.357 0.000 1.126 78 N HN 0.483 nan 8.380 nan 0.000 0.546 79 A N -0.375 122.537 122.820 0.154 0.000 2.790 79 A HA -0.304 3.029 4.320 -1.645 0.000 0.277 79 A C -0.086 177.562 177.584 0.108 0.000 1.435 79 A CA 0.822 52.900 52.037 0.069 0.000 0.877 79 A CB -2.842 16.117 19.000 -0.069 0.000 1.007 79 A HN 0.611 nan 8.150 nan 0.000 0.613 80 Y N -0.559 119.772 120.300 0.050 0.000 2.511 80 Y HA 0.318 3.892 4.550 -1.626 0.000 0.332 80 Y C 0.785 176.759 175.900 0.124 0.000 1.177 80 Y CA 0.941 59.074 58.100 0.056 0.000 1.422 80 Y CB 0.688 39.191 38.460 0.073 0.000 1.271 80 Y HN 0.232 nan 8.280 nan 0.000 0.550 81 V N 8.305 128.247 119.914 0.046 0.000 2.397 81 V HA -0.027 3.107 4.120 -1.645 0.000 0.262 81 V C 0.802 177.166 176.094 0.449 0.000 1.047 81 V CA 0.400 62.835 62.300 0.224 0.000 1.003 81 V CB 0.284 32.217 31.823 0.183 0.000 1.037 81 V HN 0.850 nan 8.190 nan 0.000 0.480 82 V N 2.737 122.961 119.914 0.517 0.000 3.354 82 V HA 0.669 3.802 4.120 -1.645 0.000 0.258 82 V C 0.811 177.208 176.094 0.505 0.000 1.159 82 V CA 1.203 63.856 62.300 0.589 0.000 1.125 82 V CB -0.228 31.864 31.823 0.449 0.000 0.774 82 V HN 0.969 nan 8.190 nan 0.000 0.464 83 G N -0.465 108.541 108.800 0.345 0.000 2.317 83 G HA2 0.488 3.461 3.960 -1.645 0.000 0.293 83 G HA3 0.488 3.461 3.960 -1.645 0.000 0.293 83 G C -1.491 173.576 174.900 0.280 0.000 1.287 83 G CA -0.118 45.041 45.100 0.099 0.000 0.850 83 G HN 1.262 nan 8.290 nan 0.000 0.515 84 Y N -1.306 118.905 120.300 -0.147 0.000 2.750 84 Y HA 0.891 4.458 4.550 -1.639 0.000 0.335 84 Y C -1.151 174.431 175.900 -0.530 0.000 1.252 84 Y CA -1.601 56.413 58.100 -0.143 0.000 1.064 84 Y CB 1.403 39.898 38.460 0.059 0.000 1.321 84 Y HN 0.773 nan 8.280 nan 0.000 0.451 85 R N 2.153 122.156 120.500 -0.828 0.000 2.621 85 R HA 0.880 4.233 4.340 -1.645 0.000 0.284 85 R C -2.091 173.983 176.300 -0.378 0.000 0.998 85 R CA -0.594 54.966 56.100 -0.899 0.000 0.895 85 R CB 1.948 31.420 30.300 -1.379 0.000 1.195 85 R HN 1.369 nan 8.270 nan 0.000 0.450 86 A N 2.368 125.027 122.820 -0.267 0.000 2.465 86 A HA 0.599 3.932 4.320 -1.645 0.000 0.292 86 A C 0.332 177.886 177.584 -0.050 0.000 1.041 86 A CA 0.110 52.142 52.037 -0.007 0.000 0.718 86 A CB 1.289 20.365 19.000 0.126 0.000 1.266 86 A HN 1.095 nan 8.150 nan 0.000 0.403 87 G N 2.218 111.041 108.800 0.037 0.000 2.634 87 G HA2 -0.342 2.631 3.960 -1.645 0.000 0.318 87 G HA3 -0.342 2.631 3.960 -1.645 0.000 0.318 87 G C 0.682 175.553 174.900 -0.049 0.000 1.207 87 G CA 0.874 45.978 45.100 0.007 0.000 0.987 87 G HN 1.092 nan 8.290 nan 0.000 0.547 88 N N 1.396 120.055 118.700 -0.069 0.000 2.214 88 N HA 0.361 4.114 4.740 -1.645 0.000 0.214 88 N C -0.035 175.402 175.510 -0.122 0.000 1.132 88 N CA 0.784 53.786 53.050 -0.080 0.000 0.856 88 N CB 0.429 38.883 38.487 -0.055 0.000 1.020 88 N HN 0.425 nan 8.380 nan 0.000 0.509 89 S N -0.389 115.217 115.700 -0.158 0.000 2.664 89 S HA 0.861 4.344 4.470 -1.645 0.000 0.304 89 S C -0.614 173.729 174.600 -0.428 0.000 1.099 89 S CA -0.700 57.347 58.200 -0.254 0.000 1.003 89 S CB 2.319 65.410 63.200 -0.181 0.000 1.092 89 S HN 0.215 nan 8.310 nan 0.000 0.525 90 A N 1.430 123.899 122.820 -0.584 0.000 2.455 90 A HA 0.785 4.118 4.320 -1.645 0.000 0.300 90 A C -2.103 175.030 177.584 -0.752 0.000 1.040 90 A CA -0.596 51.056 52.037 -0.641 0.000 0.697 90 A CB 0.866 19.697 19.000 -0.281 0.000 1.265 90 A HN 0.703 nan 8.150 nan 0.000 0.407 91 Y N 0.283 120.130 120.300 -0.755 0.000 2.442 91 Y HA 0.733 4.297 4.550 -1.643 0.000 0.344 91 Y C -0.843 174.513 175.900 -0.908 0.000 0.976 91 Y CA -0.774 56.914 58.100 -0.687 0.000 1.040 91 Y CB 2.015 40.120 38.460 -0.591 0.000 1.228 91 Y HN 0.587 nan 8.280 nan 0.000 0.451 92 F N 1.530 121.282 119.950 -0.330 0.000 2.576 92 F HA 0.583 4.123 4.527 -1.646 0.000 0.313 92 F C -0.493 175.207 175.800 -0.166 0.000 1.078 92 F CA -1.348 56.559 58.000 -0.156 0.000 0.921 92 F CB 1.086 40.051 39.000 -0.059 0.000 1.232 92 F HN 0.244 nan 8.300 nan 0.000 0.459 93 F N 0.005 120.133 119.950 0.295 0.000 2.480 93 F HA 0.138 3.690 4.527 -1.625 0.000 0.319 93 F C 0.837 176.751 175.800 0.190 0.000 1.230 93 F CA -0.132 58.020 58.000 0.255 0.000 1.285 93 F CB 0.091 39.199 39.000 0.180 0.000 1.208 93 F HN 0.421 nan 8.300 nan 0.000 0.579 94 H N 3.665 122.895 119.070 0.267 0.000 2.899 94 H HA 0.166 3.733 4.556 -1.647 0.000 0.303 94 H C -2.086 173.330 175.328 0.147 0.000 1.042 94 H CA -1.799 54.346 56.048 0.162 0.000 1.479 94 H CB 0.090 29.930 29.762 0.131 0.000 1.493 94 H HN 0.150 nan 8.280 nan 0.000 0.534 95 P HA -0.054 nan 4.420 nan 0.000 0.268 95 P C -0.178 177.039 177.300 -0.139 0.000 1.208 95 P CA 0.000 63.009 63.100 -0.152 0.000 0.777 95 P CB 1.032 32.631 31.700 -0.167 0.000 0.875 96 D N -0.220 120.141 120.400 -0.064 0.000 2.340 96 D HA 0.011 3.665 4.640 -1.645 0.000 0.220 96 D C 0.462 176.750 176.300 -0.020 0.000 1.039 96 D CA 0.639 54.626 54.000 -0.022 0.000 0.866 96 D CB 0.047 40.818 40.800 -0.049 0.000 0.913 96 D HN 0.457 nan 8.370 nan 0.000 0.523 97 N N -0.686 117.988 118.700 -0.044 0.000 3.265 97 N HA -0.094 3.659 4.740 -1.645 0.000 0.235 97 N C 0.373 175.856 175.510 -0.044 0.000 1.343 97 N CA -0.443 52.589 53.050 -0.030 0.000 0.904 97 N CB 0.872 39.344 38.487 -0.025 0.000 1.492 97 N HN -0.243 nan 8.380 nan 0.000 0.504 98 Q N 1.244 121.027 119.800 -0.028 0.000 2.062 98 Q HA -0.219 3.134 4.340 -1.645 0.000 0.209 98 Q C 0.625 176.612 176.000 -0.022 0.000 0.996 98 Q CA 2.445 58.232 55.803 -0.026 0.000 0.859 98 Q CB -0.240 28.490 28.738 -0.013 0.000 0.920 98 Q HN 0.785 nan 8.270 nan 0.000 0.415 99 E N 0.224 120.414 120.200 -0.017 0.000 2.118 99 E HA -0.193 3.170 4.350 -1.645 0.000 0.195 99 E C 1.770 178.371 176.600 0.002 0.000 0.992 99 E CA 1.416 57.811 56.400 -0.008 0.000 0.804 99 E CB -0.067 29.623 29.700 -0.016 0.000 0.741 99 E HN 0.456 nan 8.360 nan 0.000 0.458 100 D N 0.452 120.845 120.400 -0.010 0.000 2.103 100 D HA -0.050 3.603 4.640 -1.645 0.000 0.199 100 D C 1.940 178.234 176.300 -0.011 0.000 0.978 100 D CA 1.290 55.293 54.000 0.006 0.000 0.829 100 D CB -0.374 40.414 40.800 -0.020 0.000 0.981 100 D HN 0.160 nan 8.370 nan 0.000 0.464 101 A N 1.172 123.958 122.820 -0.056 0.000 1.948 101 A HA -0.260 3.073 4.320 -1.645 0.000 0.220 101 A C 2.090 179.630 177.584 -0.072 0.000 1.177 101 A CA 1.852 53.832 52.037 -0.094 0.000 0.636 101 A CB -0.503 18.434 19.000 -0.105 0.000 0.815 101 A HN 0.153 nan 8.150 nan 0.000 0.449 102 E N 0.437 120.626 120.200 -0.018 0.000 2.028 102 E HA -0.129 3.235 4.350 -1.645 0.000 0.191 102 E C 2.239 178.912 176.600 0.121 0.000 0.988 102 E CA 1.518 57.935 56.400 0.029 0.000 0.799 102 E CB -0.544 29.183 29.700 0.045 0.000 0.755 102 E HN 0.445 nan 8.360 nan 0.000 0.447 103 A N 0.957 123.870 122.820 0.156 0.000 1.933 103 A HA -0.154 3.179 4.320 -1.645 0.000 0.218 103 A C 2.274 180.035 177.584 0.295 0.000 1.175 103 A CA 1.400 53.617 52.037 0.300 0.000 0.628 103 A CB -0.668 18.484 19.000 0.253 0.000 0.814 103 A HN 0.310 nan 8.150 nan 0.000 0.444 104 I N 0.967 121.554 120.570 0.028 0.000 2.657 104 I HA -0.201 2.982 4.170 -1.645 0.000 0.261 104 I C 2.572 178.418 176.117 -0.452 0.000 1.212 104 I CA 1.943 63.063 61.300 -0.299 0.000 1.453 104 I CB -0.426 37.389 38.000 -0.309 0.000 1.092 104 I HN 0.569 nan 8.210 nan 0.000 0.452 105 T N -3.399 110.979 114.554 -0.293 0.000 3.072 105 T HA -0.117 3.246 4.350 -1.645 0.000 0.266 105 T C 1.571 176.030 174.700 -0.402 0.000 1.127 105 T CA 0.935 62.794 62.100 -0.403 0.000 1.107 105 T CB -0.518 68.114 68.868 -0.393 0.000 0.910 105 T HN 0.437 nan 8.240 nan 0.000 0.513 106 H N 0.171 119.212 119.070 -0.049 0.000 2.526 106 H HA 0.323 3.892 4.556 -1.646 0.000 0.274 106 H C 0.941 176.324 175.328 0.092 0.000 0.999 106 H CA -0.363 55.786 56.048 0.168 0.000 1.157 106 H CB 0.255 30.243 29.762 0.377 0.000 1.407 106 H HN 0.283 nan 8.280 nan 0.000 0.568 107 L N 0.084 121.207 121.223 -0.167 0.000 2.788 107 L HA 0.059 3.412 4.340 -1.645 0.000 0.151 107 L C 0.769 177.465 176.870 -0.291 0.000 1.548 107 L CA 0.006 54.616 54.840 -0.384 0.000 2.184 107 L CB -0.875 40.835 42.059 -0.581 0.000 2.730 107 L HN 0.062 nan 8.230 nan 0.000 0.588 108 F N 0.557 120.556 119.950 0.082 0.000 2.431 108 F HA -0.065 3.473 4.527 -1.648 0.000 0.321 108 F C 1.822 177.552 175.800 -0.117 0.000 1.250 108 F CA 0.173 58.174 58.000 0.002 0.000 1.099 108 F CB -1.657 37.356 39.000 0.022 0.000 1.548 108 F HN 0.392 nan 8.300 nan 0.000 0.659 109 T N -3.599 110.838 114.554 -0.195 0.000 3.055 109 T HA -0.147 3.217 4.350 -1.645 0.000 0.265 109 T C 1.407 175.979 174.700 -0.214 0.000 1.111 109 T CA 0.785 62.696 62.100 -0.315 0.000 1.118 109 T CB -0.197 68.242 68.868 -0.715 0.000 0.909 109 T HN 0.507 nan 8.240 nan 0.000 0.501 110 D N 2.315 122.629 120.400 -0.142 0.000 2.349 110 D HA -0.004 3.650 4.640 -1.645 0.000 0.224 110 D C 0.910 177.178 176.300 -0.053 0.000 1.029 110 D CA -0.073 53.879 54.000 -0.080 0.000 0.879 110 D CB -0.735 40.045 40.800 -0.034 0.000 0.906 110 D HN 0.508 nan 8.370 nan 0.000 0.528 111 V N -2.052 117.834 119.914 -0.047 0.000 2.881 111 V HA 0.169 3.303 4.120 -1.645 0.000 0.303 111 V C 1.212 177.246 176.094 -0.101 0.000 1.070 111 V CA -0.549 61.709 62.300 -0.071 0.000 1.074 111 V CB 1.181 32.947 31.823 -0.096 0.000 1.012 111 V HN -0.239 nan 8.190 nan 0.000 0.482 112 Q N 1.967 121.705 119.800 -0.104 0.000 2.033 112 Q HA 0.103 3.457 4.340 -1.645 0.000 0.196 112 Q C 0.194 176.092 176.000 -0.170 0.000 0.970 112 Q CA 1.683 57.419 55.803 -0.111 0.000 0.828 112 Q CB -0.150 28.539 28.738 -0.083 0.000 0.895 112 Q HN 0.939 nan 8.270 nan 0.000 0.440 113 N N 0.620 119.193 118.700 -0.212 0.000 2.446 113 N HA 0.334 4.087 4.740 -1.645 0.000 0.265 113 N C -1.195 173.971 175.510 -0.573 0.000 0.975 113 N CA -0.300 52.518 53.050 -0.386 0.000 0.928 113 N CB 1.437 39.783 38.487 -0.235 0.000 1.160 113 N HN -0.037 nan 8.380 nan 0.000 0.495 114 R N 1.719 121.814 120.500 -0.676 0.000 2.589 114 R HA 0.530 3.884 4.340 -1.645 0.000 0.293 114 R C -1.116 174.684 176.300 -0.834 0.000 0.963 114 R CA -0.701 55.096 56.100 -0.505 0.000 0.905 114 R CB 1.267 31.447 30.300 -0.201 0.000 1.144 114 R HN 0.513 nan 8.270 nan 0.000 0.459 115 Y N -0.437 119.719 120.300 -0.239 0.000 2.457 115 Y HA 0.323 3.885 4.550 -1.645 0.000 0.343 115 Y C -0.180 175.643 175.900 -0.129 0.000 0.994 115 Y CA -0.800 57.182 58.100 -0.196 0.000 1.031 115 Y CB 2.720 41.027 38.460 -0.255 0.000 1.246 115 Y HN 0.392 nan 8.280 nan 0.000 0.449 116 T N 3.969 118.558 114.554 0.059 0.000 2.792 116 T HA 0.486 3.849 4.350 -1.645 0.000 0.280 116 T C -0.574 174.148 174.700 0.037 0.000 0.990 116 T CA -0.649 61.475 62.100 0.041 0.000 0.960 116 T CB 0.212 69.124 68.868 0.073 0.000 0.939 116 T HN 0.199 nan 8.240 nan 0.000 0.439 117 F N 1.344 121.335 119.950 0.067 0.000 2.490 117 F HA 0.404 3.946 4.527 -1.642 0.000 0.336 117 F C 1.654 177.411 175.800 -0.072 0.000 1.178 117 F CA -0.953 56.952 58.000 -0.158 0.000 1.301 117 F CB 0.302 38.805 39.000 -0.829 0.000 1.175 117 F HN 0.675 nan 8.300 nan 0.000 0.593 118 A N 1.822 124.739 122.820 0.162 0.000 2.067 118 A HA 0.070 3.403 4.320 -1.645 0.000 0.217 118 A C 0.310 177.981 177.584 0.144 0.000 1.156 118 A CA 0.620 52.745 52.037 0.147 0.000 0.683 118 A CB -1.006 18.141 19.000 0.245 0.000 0.808 118 A HN 0.538 nan 8.150 nan 0.000 0.455 119 F N -2.457 117.656 119.950 0.271 0.000 2.507 119 F HA 0.773 4.309 4.527 -1.652 0.000 0.327 119 F C 0.532 176.543 175.800 0.351 0.000 1.068 119 F CA -1.386 56.743 58.000 0.215 0.000 0.965 119 F CB 0.411 39.487 39.000 0.127 0.000 1.192 119 F HN 0.023 nan 8.300 nan 0.000 0.476 120 G N -0.349 108.676 108.800 0.374 0.000 2.562 120 G HA2 0.421 3.394 3.960 -1.645 0.000 0.275 120 G HA3 0.421 3.394 3.960 -1.645 0.000 0.275 120 G C 0.483 175.410 174.900 0.045 0.000 1.196 120 G CA -0.622 44.630 45.100 0.253 0.000 0.908 120 G HN 1.160 nan 8.290 nan 0.000 0.524 121 G N -0.931 107.609 108.800 -0.434 0.000 3.284 121 G HA2 0.119 3.093 3.960 -1.645 0.000 0.236 121 G HA3 0.119 3.093 3.960 -1.645 0.000 0.236 121 G C 0.349 174.836 174.900 -0.688 0.000 1.158 121 G CA -0.474 43.768 45.100 -1.430 0.000 0.774 121 G HN 0.687 nan 8.290 nan 0.000 0.545 122 N N -0.170 118.391 118.700 -0.232 0.000 2.530 122 N HA 0.177 3.931 4.740 -1.645 0.000 0.273 122 N C 0.541 175.985 175.510 -0.110 0.000 1.173 122 N CA -0.762 52.183 53.050 -0.176 0.000 0.967 122 N CB 0.853 39.344 38.487 0.007 0.000 1.109 122 N HN -0.005 nan 8.380 nan 0.000 0.453 123 Y N 0.760 121.011 120.300 -0.080 0.000 2.144 123 Y HA -0.397 4.152 4.550 -0.002 0.000 0.277 123 Y C 2.015 177.896 175.900 -0.031 0.000 1.229 123 Y CA 1.812 59.880 58.100 -0.052 0.000 1.144 123 Y CB -0.897 37.546 38.460 -0.028 0.000 0.953 123 Y HN 0.729 nan 8.280 nan 0.000 0.515 124 D N -0.331 120.157 120.400 0.146 0.000 2.104 124 D HA -0.228 3.426 4.640 -1.645 0.000 0.194 124 D C 2.207 178.534 176.300 0.045 0.000 0.994 124 D CA 1.683 55.731 54.000 0.081 0.000 0.830 124 D CB -0.492 40.348 40.800 0.067 0.000 0.959 124 D HN 0.252 nan 8.370 nan 0.000 0.452 125 R N 0.420 120.943 120.500 0.038 0.000 2.066 125 R HA -0.052 3.301 4.340 -1.645 0.000 0.232 125 R C 2.405 178.689 176.300 -0.027 0.000 1.131 125 R CA 0.731 56.842 56.100 0.018 0.000 0.955 125 R CB -0.903 29.441 30.300 0.073 0.000 0.851 125 R HN 0.138 nan 8.270 nan 0.000 0.432 126 L N 1.143 122.366 121.223 -0.001 0.000 2.131 126 L HA -0.053 3.300 4.340 -1.645 0.000 0.210 126 L C 1.896 178.770 176.870 0.008 0.000 1.092 126 L CA 1.766 56.609 54.840 0.004 0.000 0.759 126 L CB -0.599 41.493 42.059 0.055 0.000 0.903 126 L HN 0.321 nan 8.230 nan 0.000 0.435 127 E N -1.326 118.889 120.200 0.025 0.000 2.107 127 E HA -0.208 3.156 4.350 -1.645 0.000 0.191 127 E C 2.102 178.689 176.600 -0.022 0.000 0.982 127 E CA 0.767 57.169 56.400 0.003 0.000 0.809 127 E CB -0.040 29.663 29.700 0.005 0.000 0.756 127 E HN 0.587 nan 8.360 nan 0.000 0.459 128 Q N 0.375 120.158 119.800 -0.029 0.000 2.119 128 Q HA -0.115 3.238 4.340 -1.645 0.000 0.201 128 Q C 2.235 178.191 176.000 -0.073 0.000 0.972 128 Q CA 0.878 56.655 55.803 -0.043 0.000 0.847 128 Q CB 0.032 28.746 28.738 -0.040 0.000 0.903 128 Q HN 0.283 nan 8.270 nan 0.000 0.433 129 L N -0.082 121.073 121.223 -0.113 0.000 2.023 129 L HA -0.117 3.236 4.340 -1.645 0.000 0.205 129 L C 2.414 179.217 176.870 -0.111 0.000 1.073 129 L CA 0.949 55.689 54.840 -0.168 0.000 0.745 129 L CB -0.447 41.434 42.059 -0.297 0.000 0.900 129 L HN 0.193 nan 8.230 nan 0.000 0.435 130 A N -0.345 122.430 122.820 -0.075 0.000 2.070 130 A HA -0.034 3.300 4.320 -1.645 0.000 0.220 130 A C 1.738 179.298 177.584 -0.040 0.000 1.159 130 A CA 1.099 53.108 52.037 -0.047 0.000 0.656 130 A CB -0.976 18.010 19.000 -0.022 0.000 0.800 130 A HN 0.598 nan 8.150 nan 0.000 0.453 131 G N -1.303 107.472 108.800 -0.041 0.000 2.249 131 G HA2 -0.242 2.732 3.960 -1.645 0.000 0.273 131 G HA3 -0.242 2.732 3.960 -1.645 0.000 0.273 131 G C -0.165 174.719 174.900 -0.027 0.000 1.036 131 G CA 0.492 45.572 45.100 -0.034 0.000 0.824 131 G HN 0.697 nan 8.290 nan 0.000 0.504 132 N N -1.364 117.320 118.700 -0.027 0.000 2.521 132 N HA 0.436 4.189 4.740 -1.645 0.000 0.269 132 N C -0.615 174.877 175.510 -0.030 0.000 1.079 132 N CA -0.637 52.397 53.050 -0.027 0.000 0.980 132 N CB 1.404 39.875 38.487 -0.026 0.000 1.667 132 N HN 0.070 nan 8.380 nan 0.000 0.498 133 L N 2.367 123.569 121.223 -0.034 0.000 2.439 133 L HA 0.462 3.815 4.340 -1.645 0.000 0.261 133 L C 2.168 178.999 176.870 -0.064 0.000 1.153 133 L CA 0.029 54.842 54.840 -0.045 0.000 0.808 133 L CB 0.585 42.619 42.059 -0.041 0.000 1.126 133 L HN 0.526 nan 8.230 nan 0.000 0.460 134 R N 0.826 121.264 120.500 -0.103 0.000 2.119 134 R HA -0.184 3.170 4.340 -1.645 0.000 0.246 134 R C 1.290 177.530 176.300 -0.100 0.000 1.146 134 R CA 1.836 57.851 56.100 -0.142 0.000 0.962 134 R CB -0.143 30.004 30.300 -0.256 0.000 0.863 134 R HN 0.714 nan 8.270 nan 0.000 0.442 135 E N -0.074 120.079 120.200 -0.079 0.000 2.516 135 E HA -0.120 3.243 4.350 -1.645 0.000 0.199 135 E C 0.068 176.643 176.600 -0.041 0.000 1.069 135 E CA 0.856 57.222 56.400 -0.055 0.000 0.876 135 E CB -0.159 29.514 29.700 -0.044 0.000 0.843 135 E HN 0.496 nan 8.360 nan 0.000 0.530 136 N N 0.248 118.923 118.700 -0.042 0.000 2.197 136 N HA 0.275 4.028 4.740 -1.645 0.000 0.228 136 N C -0.503 174.988 175.510 -0.031 0.000 1.212 136 N CA -0.178 52.853 53.050 -0.032 0.000 0.883 136 N CB 0.946 39.416 38.487 -0.029 0.000 1.107 136 N HN 0.034 nan 8.380 nan 0.000 0.519 137 I N 1.248 121.796 120.570 -0.036 0.000 2.404 137 I HA 0.189 3.372 4.170 -1.645 0.000 0.293 137 I C -0.102 175.998 176.117 -0.028 0.000 0.992 137 I CA -0.652 60.630 61.300 -0.031 0.000 1.149 137 I CB 1.677 39.656 38.000 -0.034 0.000 1.315 137 I HN -0.014 nan 8.210 nan 0.000 0.446 138 E N 6.290 126.478 120.200 -0.021 0.000 2.331 138 E HA 0.484 3.847 4.350 -1.645 0.000 0.272 138 E C -0.959 175.631 176.600 -0.017 0.000 1.036 138 E CA -0.413 55.975 56.400 -0.019 0.000 0.864 138 E CB 1.519 31.209 29.700 -0.016 0.000 1.035 138 E HN 0.389 nan 8.360 nan 0.000 0.408 139 L N 1.146 122.357 121.223 -0.020 0.000 2.303 139 L HA 0.792 4.145 4.340 -1.645 0.000 0.266 139 L C 0.465 177.317 176.870 -0.029 0.000 1.011 139 L CA -0.638 54.190 54.840 -0.021 0.000 0.818 139 L CB 1.896 43.941 42.059 -0.024 0.000 1.326 139 L HN 0.818 nan 8.230 nan 0.000 0.435 140 G N 0.676 109.453 108.800 -0.038 0.000 2.347 140 G HA2 -0.176 2.797 3.960 -1.645 0.000 0.341 140 G HA3 -0.176 2.797 3.960 -1.645 0.000 0.341 140 G C -0.338 174.547 174.900 -0.024 0.000 1.287 140 G CA -0.076 44.993 45.100 -0.053 0.000 0.984 140 G HN 0.617 nan 8.290 nan 0.000 0.526 141 N N -0.500 118.190 118.700 -0.017 0.000 2.244 141 N HA 0.029 3.783 4.740 -1.645 0.000 0.183 141 N C 2.384 177.912 175.510 0.031 0.000 1.016 141 N CA 2.856 55.923 53.050 0.028 0.000 0.866 141 N CB -0.323 38.184 38.487 0.034 0.000 0.980 141 N HN 0.893 nan 8.380 nan 0.000 0.430 142 G N 0.485 109.294 108.800 0.014 0.000 2.404 142 G HA2 -0.120 2.854 3.960 -1.645 0.000 0.215 142 G HA3 -0.120 2.854 3.960 -1.645 0.000 0.215 142 G C -0.671 174.235 174.900 0.009 0.000 1.174 142 G CA 0.441 45.546 45.100 0.009 0.000 0.780 142 G HN 0.350 nan 8.290 nan 0.000 0.537 143 P HA -0.077 nan 4.420 nan 0.000 0.216 143 P C 1.970 179.277 177.300 0.012 0.000 1.150 143 P CA 0.505 63.607 63.100 0.003 0.000 0.837 143 P CB -0.040 31.659 31.700 -0.002 0.000 0.786 144 L N -0.038 121.203 121.223 0.029 0.000 2.093 144 L HA -0.112 3.242 4.340 -1.645 0.000 0.208 144 L C 2.140 179.033 176.870 0.040 0.000 1.085 144 L CA 1.855 56.724 54.840 0.049 0.000 0.755 144 L CB -1.244 40.876 42.059 0.101 0.000 0.904 144 L HN -0.077 nan 8.230 nan 0.000 0.435 145 E N -0.535 119.688 120.200 0.038 0.000 2.097 145 E HA -0.271 3.092 4.350 -1.645 0.000 0.196 145 E C 2.001 178.616 176.600 0.025 0.000 1.000 145 E CA 1.725 58.145 56.400 0.033 0.000 0.804 145 E CB -0.022 29.703 29.700 0.041 0.000 0.740 145 E HN 0.617 nan 8.360 nan 0.000 0.454 146 E N -0.129 120.082 120.200 0.017 0.000 2.152 146 E HA -0.128 3.235 4.350 -1.645 0.000 0.192 146 E C 1.961 178.563 176.600 0.004 0.000 0.983 146 E CA 0.692 57.100 56.400 0.014 0.000 0.818 146 E CB -0.004 29.698 29.700 0.003 0.000 0.758 146 E HN 0.219 nan 8.360 nan 0.000 0.467 147 A N 1.215 124.025 122.820 -0.017 0.000 1.873 147 A HA -0.139 3.194 4.320 -1.645 0.000 0.215 147 A C 2.162 179.695 177.584 -0.084 0.000 1.186 147 A CA 0.922 52.920 52.037 -0.065 0.000 0.616 147 A CB -0.533 18.427 19.000 -0.067 0.000 0.823 147 A HN 0.115 nan 8.150 nan 0.000 0.442 148 I N -0.541 120.003 120.570 -0.042 0.000 2.264 148 I HA -0.235 2.948 4.170 -1.645 0.000 0.248 148 I C 2.749 178.874 176.117 0.013 0.000 1.111 148 I CA 1.405 62.685 61.300 -0.033 0.000 1.382 148 I CB -0.229 37.760 38.000 -0.017 0.000 1.060 148 I HN 0.252 nan 8.210 nan 0.000 0.418 149 S N 0.194 115.928 115.700 0.056 0.000 2.368 149 S HA -0.161 3.323 4.470 -1.645 0.000 0.225 149 S C 2.223 176.985 174.600 0.271 0.000 1.030 149 S CA 1.392 59.699 58.200 0.179 0.000 0.999 149 S CB -0.237 63.089 63.200 0.210 0.000 0.844 149 S HN 0.534 nan 8.310 nan 0.000 0.459 150 A N 1.217 124.118 122.820 0.134 0.000 1.877 150 A HA -0.003 3.330 4.320 -1.645 0.000 0.216 150 A C 2.101 179.720 177.584 0.059 0.000 1.186 150 A CA 1.194 53.294 52.037 0.106 0.000 0.620 150 A CB -0.741 18.248 19.000 -0.020 0.000 0.822 150 A HN 0.494 nan 8.150 nan 0.000 0.443 151 L N -2.187 118.980 121.223 -0.093 0.000 2.046 151 L HA -0.197 3.156 4.340 -1.645 0.000 0.208 151 L C 2.618 179.588 176.870 0.167 0.000 1.077 151 L CA 1.822 56.551 54.840 -0.185 0.000 0.747 151 L CB -0.616 41.132 42.059 -0.519 0.000 0.896 151 L HN 0.609 nan 8.230 nan 0.000 0.432 152 Y N -0.565 119.731 120.300 -0.005 0.000 2.242 152 Y HA -0.264 3.298 4.550 -1.647 0.000 0.291 152 Y C 2.233 178.021 175.900 -0.187 0.000 1.137 152 Y CA 1.436 59.480 58.100 -0.094 0.000 1.181 152 Y CB -0.233 38.084 38.460 -0.238 0.000 0.989 152 Y HN 0.046 nan 8.280 nan 0.000 0.527 153 Y N -1.674 118.663 120.300 0.062 0.000 2.561 153 Y HA -0.136 3.426 4.550 -1.646 0.000 0.291 153 Y C 2.047 177.938 175.900 -0.015 0.000 1.141 153 Y CA 0.754 58.838 58.100 -0.026 0.000 1.303 153 Y CB -0.900 37.592 38.460 0.054 0.000 1.015 153 Y HN 0.268 nan 8.280 nan 0.000 0.547 154 Y N 0.602 120.907 120.300 0.008 0.000 2.207 154 Y HA -0.310 3.258 4.550 -1.637 0.000 0.287 154 Y C 2.398 178.260 175.900 -0.064 0.000 1.156 154 Y CA 1.557 59.628 58.100 -0.048 0.000 1.182 154 Y CB -0.394 37.998 38.460 -0.114 0.000 0.979 154 Y HN 0.072 nan 8.280 nan 0.000 0.521 155 S N -1.087 114.583 115.700 -0.050 0.000 2.343 155 S HA -0.171 3.312 4.470 -1.645 0.000 0.219 155 S C 1.354 175.880 174.600 -0.123 0.000 1.033 155 S CA 1.592 59.765 58.200 -0.045 0.000 1.014 155 S CB -1.261 61.886 63.200 -0.088 0.000 0.915 155 S HN 0.580 nan 8.310 nan 0.000 0.435 156 T N -0.415 114.058 114.554 -0.136 0.000 3.855 156 T HA 0.555 3.918 4.350 -1.645 0.000 0.306 156 T C 1.265 175.963 174.700 -0.003 0.000 1.575 156 T CA 0.068 62.135 62.100 -0.055 0.000 1.214 156 T CB -0.224 68.628 68.868 -0.027 0.000 1.262 156 T HN 0.566 nan 8.240 nan 0.000 0.883 157 G N 1.611 110.364 108.800 -0.078 0.000 2.279 157 G HA2 -0.271 2.702 3.960 -1.645 0.000 0.269 157 G HA3 -0.271 2.702 3.960 -1.645 0.000 0.269 157 G C 0.747 175.631 174.900 -0.027 0.000 0.992 157 G CA 0.026 45.078 45.100 -0.080 0.000 0.656 157 G HN 1.206 nan 8.290 nan 0.000 0.551 158 G N -0.014 108.816 108.800 0.050 0.000 3.458 158 G HA2 0.481 3.454 3.960 -1.645 0.000 0.256 158 G HA3 0.481 3.454 3.960 -1.645 0.000 0.256 158 G C 0.784 175.754 174.900 0.116 0.000 0.938 158 G CA 0.951 46.077 45.100 0.042 0.000 1.890 158 G HN 0.371 nan 8.290 nan 0.000 0.639 159 T N 0.659 115.263 114.554 0.083 0.000 3.875 159 T HA 0.088 3.451 4.350 -1.645 0.000 0.189 159 T C 0.424 175.232 174.700 0.181 0.000 0.742 159 T CA 0.208 62.421 62.100 0.189 0.000 2.566 159 T CB -0.099 68.746 68.868 -0.038 0.000 1.859 159 T HN 0.437 nan 8.240 nan 0.000 0.318 160 Q N 0.633 120.514 119.800 0.134 0.000 2.541 160 Q HA -0.119 3.234 4.340 -1.645 0.000 0.257 160 Q C 0.695 176.750 176.000 0.091 0.000 1.359 160 Q CA 0.054 55.909 55.803 0.086 0.000 0.725 160 Q CB -1.207 27.555 28.738 0.039 0.000 0.833 160 Q HN 0.526 nan 8.270 nan 0.000 0.310 161 L N 3.125 124.404 121.223 0.093 0.000 2.079 161 L HA -0.173 3.180 4.340 -1.645 0.000 0.210 161 L C -0.591 176.243 176.870 -0.059 0.000 1.081 161 L CA 1.828 56.677 54.840 0.015 0.000 0.752 161 L CB -0.841 41.218 42.059 -0.000 0.000 0.896 161 L HN 0.450 nan 8.230 nan 0.000 0.433 162 P HA -0.161 nan 4.420 nan 0.000 0.215 162 P C 1.513 178.786 177.300 -0.044 0.000 1.157 162 P CA 1.611 64.679 63.100 -0.053 0.000 0.874 162 P CB -0.074 31.603 31.700 -0.038 0.000 0.790 163 T N 0.044 114.578 114.554 -0.033 0.000 2.821 163 T HA -0.089 3.274 4.350 -1.645 0.000 0.267 163 T C 1.659 176.316 174.700 -0.072 0.000 1.046 163 T CA 0.679 62.757 62.100 -0.036 0.000 1.139 163 T CB -0.745 68.114 68.868 -0.015 0.000 0.871 163 T HN 0.006 nan 8.240 nan 0.000 0.454 164 L N 1.360 122.522 121.223 -0.102 0.000 2.044 164 L HA 0.077 3.431 4.340 -1.645 0.000 0.205 164 L C 2.700 179.504 176.870 -0.110 0.000 1.075 164 L CA 1.995 56.702 54.840 -0.222 0.000 0.747 164 L CB -1.410 40.437 42.059 -0.353 0.000 0.903 164 L HN 0.272 nan 8.230 nan 0.000 0.435 165 A N 0.027 122.843 122.820 -0.007 0.000 1.902 165 A HA -0.255 3.078 4.320 -1.645 0.000 0.217 165 A C 2.432 180.080 177.584 0.107 0.000 1.181 165 A CA 1.649 53.756 52.037 0.117 0.000 0.623 165 A CB -0.624 18.362 19.000 -0.023 0.000 0.818 165 A HN 0.465 nan 8.150 nan 0.000 0.443 166 R N -0.172 120.339 120.500 0.019 0.000 2.091 166 R HA -0.119 3.234 4.340 -1.645 0.000 0.238 166 R C 2.329 178.630 176.300 0.001 0.000 1.136 166 R CA 1.832 57.937 56.100 0.009 0.000 0.959 166 R CB -0.273 30.016 30.300 -0.018 0.000 0.856 166 R HN 0.511 nan 8.270 nan 0.000 0.437 167 S N -0.006 115.652 115.700 -0.069 0.000 2.383 167 S HA -0.095 3.388 4.470 -1.645 0.000 0.227 167 S C 1.503 176.018 174.600 -0.141 0.000 1.026 167 S CA 1.063 59.176 58.200 -0.145 0.000 0.981 167 S CB -0.244 62.793 63.200 -0.273 0.000 0.818 167 S HN 0.228 nan 8.310 nan 0.000 0.472 168 F N 1.590 121.523 119.950 -0.029 0.000 2.113 168 F HA 0.035 3.569 4.527 -1.655 0.000 0.297 168 F C 2.063 177.907 175.800 0.073 0.000 1.103 168 F CA 0.454 58.477 58.000 0.037 0.000 1.248 168 F CB -0.658 38.444 39.000 0.170 0.000 0.999 168 F HN 0.126 nan 8.300 nan 0.000 0.475 169 I N -0.134 120.607 120.570 0.285 0.000 2.151 169 I HA -0.357 2.827 4.170 -1.645 0.000 0.243 169 I C 2.356 178.574 176.117 0.167 0.000 1.080 169 I CA 1.522 62.970 61.300 0.248 0.000 1.339 169 I CB -0.510 37.586 38.000 0.160 0.000 1.039 169 I HN 0.079 nan 8.210 nan 0.000 0.409 170 I N -0.136 120.490 120.570 0.093 0.000 2.151 170 I HA -0.391 2.792 4.170 -1.645 0.000 0.243 170 I C 2.684 178.852 176.117 0.085 0.000 1.080 170 I CA 1.463 62.799 61.300 0.059 0.000 1.339 170 I CB -0.456 37.557 38.000 0.022 0.000 1.039 170 I HN 0.386 nan 8.210 nan 0.000 0.409 171 C N 0.564 119.918 119.300 0.091 0.000 2.440 171 C HA -0.106 3.368 4.460 -1.645 0.000 0.278 171 C C 2.732 177.809 174.990 0.145 0.000 1.295 171 C CA 0.534 59.617 59.018 0.110 0.000 1.738 171 C CB -0.797 26.995 27.740 0.086 0.000 1.987 171 C HN 0.425 nan 8.230 nan 0.000 0.492 172 I N 0.519 121.189 120.570 0.167 0.000 2.226 172 I HA -0.272 2.911 4.170 -1.645 0.000 0.245 172 I C 2.621 178.817 176.117 0.132 0.000 1.100 172 I CA 1.587 62.962 61.300 0.126 0.000 1.374 172 I CB -0.521 37.534 38.000 0.092 0.000 1.057 172 I HN 0.466 nan 8.210 nan 0.000 0.413 173 Q N 0.200 120.097 119.800 0.161 0.000 2.016 173 Q HA -0.129 3.224 4.340 -1.645 0.000 0.200 173 Q C 2.209 178.279 176.000 0.116 0.000 0.978 173 Q CA 1.406 57.287 55.803 0.129 0.000 0.833 173 Q CB -0.163 28.624 28.738 0.083 0.000 0.895 173 Q HN 0.492 nan 8.270 nan 0.000 0.427 174 M N -0.334 119.341 119.600 0.124 0.000 2.630 174 M HA -0.013 3.480 4.480 -1.645 0.000 0.254 174 M C 1.154 177.592 176.300 0.230 0.000 1.092 174 M CA 0.947 56.354 55.300 0.178 0.000 1.087 174 M CB 0.177 32.867 32.600 0.150 0.000 1.453 174 M HN 0.235 nan 8.290 nan 0.000 0.509 175 I N -2.299 118.363 120.570 0.153 0.000 3.809 175 I HA -0.003 3.181 4.170 -1.645 0.000 0.245 175 I C 2.019 178.144 176.117 0.012 0.000 1.119 175 I CA 0.216 61.580 61.300 0.107 0.000 1.597 175 I CB -0.103 37.998 38.000 0.167 0.000 1.605 175 I HN -0.085 nan 8.210 nan 0.000 0.441 176 S N 0.785 116.488 115.700 0.005 0.000 2.406 176 S HA -0.071 3.412 4.470 -1.645 0.000 0.228 176 S C 1.723 176.255 174.600 -0.113 0.000 1.020 176 S CA 1.030 59.185 58.200 -0.075 0.000 0.965 176 S CB -0.150 62.996 63.200 -0.091 0.000 0.798 176 S HN 0.323 nan 8.310 nan 0.000 0.488 177 E N 1.874 122.064 120.200 -0.017 0.000 2.107 177 E HA 0.077 3.440 4.350 -1.645 0.000 0.191 177 E C 2.348 179.012 176.600 0.106 0.000 0.982 177 E CA 0.937 57.371 56.400 0.056 0.000 0.809 177 E CB -0.581 29.199 29.700 0.133 0.000 0.756 177 E HN 0.479 nan 8.360 nan 0.000 0.459 178 A N 1.598 124.468 122.820 0.085 0.000 1.940 178 A HA -0.117 3.216 4.320 -1.645 0.000 0.219 178 A C 2.385 179.972 177.584 0.004 0.000 1.176 178 A CA 2.076 54.167 52.037 0.090 0.000 0.631 178 A CB -0.476 18.604 19.000 0.132 0.000 0.814 178 A HN 0.261 nan 8.150 nan 0.000 0.446 179 A N -0.399 122.373 122.820 -0.080 0.000 1.897 179 A HA -0.067 3.266 4.320 -1.645 0.000 0.215 179 A C 2.224 179.717 177.584 -0.151 0.000 1.181 179 A CA 1.264 53.222 52.037 -0.132 0.000 0.620 179 A CB -0.378 18.522 19.000 -0.166 0.000 0.821 179 A HN 0.534 nan 8.150 nan 0.000 0.443 180 R N -1.964 118.378 120.500 -0.263 0.000 2.092 180 R HA 0.012 3.366 4.340 -1.645 0.000 0.231 180 R C -0.642 175.314 176.300 -0.573 0.000 1.119 180 R CA 0.805 56.575 56.100 -0.551 0.000 0.970 180 R CB -0.120 29.530 30.300 -1.083 0.000 0.864 180 R HN 0.475 nan 8.270 nan 0.000 0.440 181 F N -0.307 119.642 119.950 -0.001 0.000 2.536 181 F HA 0.234 3.768 4.527 -1.655 0.000 0.322 181 F C 0.856 176.717 175.800 0.102 0.000 1.144 181 F CA -0.890 57.169 58.000 0.099 0.000 0.924 181 F CB 1.989 41.078 39.000 0.149 0.000 1.181 181 F HN -0.265 nan 8.300 nan 0.000 0.438 182 Q N 1.397 121.360 119.800 0.272 0.000 2.135 182 Q HA -0.255 3.099 4.340 -1.645 0.000 0.204 182 Q C 1.597 177.731 176.000 0.225 0.000 0.981 182 Q CA 1.973 57.894 55.803 0.197 0.000 0.856 182 Q CB -0.214 28.627 28.738 0.172 0.000 0.902 182 Q HN 0.802 nan 8.270 nan 0.000 0.425 183 Y N 0.890 121.309 120.300 0.199 0.000 2.097 183 Y HA -0.259 3.296 4.550 -1.659 0.000 0.282 183 Y C 1.774 177.741 175.900 0.112 0.000 1.152 183 Y CA 1.720 59.904 58.100 0.139 0.000 1.136 183 Y CB -0.106 38.420 38.460 0.110 0.000 0.975 183 Y HN 0.041 nan 8.280 nan 0.000 0.498 184 I N 0.001 120.672 120.570 0.170 0.000 2.353 184 I HA -0.223 2.961 4.170 -1.645 0.000 0.248 184 I C 2.481 178.621 176.117 0.038 0.000 1.119 184 I CA 1.517 62.843 61.300 0.043 0.000 1.417 184 I CB -0.532 37.566 38.000 0.162 0.000 1.078 184 I HN 0.320 nan 8.210 nan 0.000 0.421 185 E N 1.589 121.857 120.200 0.113 0.000 2.130 185 E HA -0.227 3.136 4.350 -1.645 0.000 0.196 185 E C 2.249 178.911 176.600 0.103 0.000 0.998 185 E CA 1.510 58.014 56.400 0.174 0.000 0.806 185 E CB -0.184 29.602 29.700 0.143 0.000 0.738 185 E HN 0.525 nan 8.360 nan 0.000 0.459 186 G N 1.035 109.833 108.800 -0.003 0.000 2.418 186 G HA2 -0.264 2.709 3.960 -1.645 0.000 0.217 186 G HA3 -0.264 2.709 3.960 -1.645 0.000 0.217 186 G C 1.454 176.269 174.900 -0.141 0.000 1.158 186 G CA 0.663 45.719 45.100 -0.072 0.000 0.771 186 G HN 0.209 nan 8.290 nan 0.000 0.545 187 E N 0.208 120.272 120.200 -0.226 0.000 2.077 187 E HA -0.088 3.275 4.350 -1.645 0.000 0.193 187 E C 2.678 179.199 176.600 -0.132 0.000 0.989 187 E CA 0.792 57.078 56.400 -0.190 0.000 0.800 187 E CB -0.267 29.308 29.700 -0.210 0.000 0.746 187 E HN 0.335 nan 8.360 nan 0.000 0.452 188 M N -0.030 119.488 119.600 -0.137 0.000 2.156 188 M HA -0.052 3.441 4.480 -1.645 0.000 0.264 188 M C 2.185 178.293 176.300 -0.320 0.000 1.067 188 M CA 1.174 56.332 55.300 -0.238 0.000 1.131 188 M CB -0.929 31.490 32.600 -0.302 0.000 1.368 188 M HN 0.005 nan 8.290 nan 0.000 0.416 189 R N -0.284 120.089 120.500 -0.212 0.000 2.091 189 R HA -0.099 3.254 4.340 -1.645 0.000 0.238 189 R C 2.263 178.459 176.300 -0.174 0.000 1.136 189 R CA 1.930 57.937 56.100 -0.155 0.000 0.959 189 R CB -0.666 29.620 30.300 -0.022 0.000 0.856 189 R HN 0.377 nan 8.270 nan 0.000 0.437 190 T N 0.375 114.842 114.554 -0.145 0.000 2.746 190 T HA -0.115 3.248 4.350 -1.645 0.000 0.267 190 T C 1.730 176.367 174.700 -0.106 0.000 1.039 190 T CA 1.255 63.270 62.100 -0.141 0.000 1.142 190 T CB -0.122 68.739 68.868 -0.011 0.000 0.866 190 T HN 0.272 nan 8.240 nan 0.000 0.444 191 R N 0.327 120.779 120.500 -0.080 0.000 2.096 191 R HA 0.090 3.443 4.340 -1.645 0.000 0.235 191 R C 2.406 178.658 176.300 -0.079 0.000 1.127 191 R CA 1.077 57.150 56.100 -0.045 0.000 0.968 191 R CB -0.391 29.869 30.300 -0.066 0.000 0.861 191 R HN 0.396 nan 8.270 nan 0.000 0.440 192 I N 0.035 120.515 120.570 -0.150 0.000 2.286 192 I HA -0.209 2.974 4.170 -1.645 0.000 0.245 192 I C 2.560 178.596 176.117 -0.136 0.000 1.104 192 I CA 0.851 62.073 61.300 -0.131 0.000 1.397 192 I CB -0.143 37.751 38.000 -0.177 0.000 1.072 192 I HN 0.062 nan 8.210 nan 0.000 0.417 193 R N 1.070 121.424 120.500 -0.244 0.000 2.094 193 R HA -0.223 3.130 4.340 -1.645 0.000 0.239 193 R C 1.806 177.879 176.300 -0.379 0.000 1.137 193 R CA 2.149 58.013 56.100 -0.394 0.000 0.943 193 R CB -0.504 29.368 30.300 -0.714 0.000 0.850 193 R HN 0.292 nan 8.270 nan 0.000 0.433 194 Y N -0.387 119.902 120.300 -0.018 0.000 2.462 194 Y HA 0.265 3.827 4.550 -1.647 0.000 0.261 194 Y C 0.310 176.200 175.900 -0.017 0.000 1.146 194 Y CA -0.041 58.049 58.100 -0.015 0.000 1.283 194 Y CB -0.376 38.073 38.460 -0.018 0.000 1.090 194 Y HN 0.190 nan 8.280 nan 0.000 0.526 195 N N 1.270 120.020 118.700 0.083 0.000 2.708 195 N HA -0.250 3.503 4.740 -1.645 0.000 0.255 195 N C -0.229 175.313 175.510 0.053 0.000 1.046 195 N CA 0.316 53.393 53.050 0.045 0.000 0.715 195 N CB -0.574 37.937 38.487 0.039 0.000 0.895 195 N HN 0.445 nan 8.380 nan 0.000 0.545 196 R N 0.976 121.510 120.500 0.056 0.000 2.643 196 R HA 0.608 3.961 4.340 -1.645 0.000 0.272 196 R C -0.283 176.025 176.300 0.013 0.000 0.995 196 R CA -0.787 55.340 56.100 0.046 0.000 1.032 196 R CB 0.751 31.100 30.300 0.081 0.000 1.126 196 R HN 0.413 nan 8.270 nan 0.000 0.505 197 R N 0.957 121.460 120.500 0.005 0.000 2.518 197 R HA 0.396 3.749 4.340 -1.645 0.000 0.296 197 R C -1.773 174.523 176.300 -0.007 0.000 1.080 197 R CA -0.853 55.243 56.100 -0.006 0.000 0.922 197 R CB 1.762 32.058 30.300 -0.007 0.000 1.184 197 R HN 0.648 nan 8.270 nan 0.000 0.445 198 S N 1.208 116.902 115.700 -0.011 0.000 2.540 198 S HA 0.726 4.210 4.470 -1.645 0.000 0.275 198 S C -0.204 174.386 174.600 -0.017 0.000 1.123 198 S CA -1.036 57.157 58.200 -0.011 0.000 0.907 198 S CB 2.007 65.204 63.200 -0.006 0.000 1.081 198 S HN 0.797 nan 8.310 nan 0.000 0.476 199 A N 3.164 125.974 122.820 -0.018 0.000 2.445 199 A HA 0.598 3.932 4.320 -1.645 0.000 0.242 199 A C -2.015 175.556 177.584 -0.022 0.000 1.075 199 A CA -1.187 50.836 52.037 -0.024 0.000 0.777 199 A CB -0.799 18.186 19.000 -0.025 0.000 1.013 199 A HN 0.679 nan 8.150 nan 0.000 0.493 200 P HA 0.080 nan 4.420 nan 0.000 0.266 200 P C -0.876 176.417 177.300 -0.012 0.000 1.193 200 P CA 0.186 63.273 63.100 -0.022 0.000 0.770 200 P CB 0.404 32.080 31.700 -0.039 0.000 0.836 201 D N 2.825 123.232 120.400 0.012 0.000 2.437 201 D HA 0.295 3.948 4.640 -1.645 0.000 0.259 201 D C -1.675 174.638 176.300 0.022 0.000 1.118 201 D CA -1.978 52.035 54.000 0.021 0.000 1.017 201 D CB -0.413 40.412 40.800 0.043 0.000 1.120 201 D HN 0.105 nan 8.370 nan 0.000 0.541 202 P HA -0.268 nan 4.420 nan 0.000 0.217 202 P C 1.362 178.668 177.300 0.009 0.000 1.151 202 P CA 1.857 64.962 63.100 0.009 0.000 0.849 202 P CB -0.192 31.516 31.700 0.015 0.000 0.787 203 S N -0.843 114.885 115.700 0.045 0.000 2.382 203 S HA -0.103 3.380 4.470 -1.645 0.000 0.228 203 S C 2.091 176.683 174.600 -0.014 0.000 1.027 203 S CA 1.416 59.620 58.200 0.008 0.000 0.991 203 S CB -1.716 61.507 63.200 0.039 0.000 0.823 203 S HN -0.015 nan 8.310 nan 0.000 0.469 204 V N 2.532 122.516 119.914 0.117 0.000 2.244 204 V HA -0.117 3.017 4.120 -1.645 0.000 0.244 204 V C 2.621 178.698 176.094 -0.029 0.000 1.042 204 V CA 1.542 63.908 62.300 0.111 0.000 1.006 204 V CB -0.758 31.125 31.823 0.101 0.000 0.641 204 V HN 0.426 nan 8.190 nan 0.000 0.446 205 I N 0.640 121.184 120.570 -0.042 0.000 2.208 205 I HA -0.234 2.949 4.170 -1.645 0.000 0.245 205 I C 2.515 178.589 176.117 -0.071 0.000 1.097 205 I CA 2.137 63.393 61.300 -0.074 0.000 1.363 205 I CB -1.795 36.162 38.000 -0.071 0.000 1.051 205 I HN 0.363 nan 8.210 nan 0.000 0.413 206 T N 1.382 115.890 114.554 -0.078 0.000 2.915 206 T HA -0.057 3.306 4.350 -1.645 0.000 0.269 206 T C 2.131 176.760 174.700 -0.117 0.000 1.071 206 T CA 0.824 62.871 62.100 -0.087 0.000 1.132 206 T CB -0.222 68.582 68.868 -0.107 0.000 0.878 206 T HN 0.230 nan 8.240 nan 0.000 0.479 207 L N 0.536 121.626 121.223 -0.221 0.000 2.056 207 L HA -0.053 3.300 4.340 -1.645 0.000 0.207 207 L C 2.700 179.423 176.870 -0.245 0.000 1.078 207 L CA 1.294 55.873 54.840 -0.434 0.000 0.749 207 L CB -0.436 41.094 42.059 -0.882 0.000 0.901 207 L HN 0.275 nan 8.230 nan 0.000 0.433 208 E N 0.252 120.388 120.200 -0.106 0.000 2.058 208 E HA -0.244 3.119 4.350 -1.645 0.000 0.194 208 E C 1.794 178.532 176.600 0.230 0.000 0.997 208 E CA 1.757 58.237 56.400 0.135 0.000 0.801 208 E CB -0.211 29.557 29.700 0.113 0.000 0.746 208 E HN 0.582 nan 8.360 nan 0.000 0.450 209 N N -0.321 118.459 118.700 0.133 0.000 2.396 209 N HA -0.032 3.722 4.740 -1.645 0.000 0.180 209 N C 1.126 176.725 175.510 0.148 0.000 1.028 209 N CA 0.581 53.715 53.050 0.141 0.000 0.893 209 N CB 0.242 38.769 38.487 0.067 0.000 0.967 209 N HN -0.067 nan 8.380 nan 0.000 0.440 210 S N -0.619 115.171 115.700 0.148 0.000 2.540 210 S HA 0.017 3.500 4.470 -1.645 0.000 0.218 210 S C 0.838 175.595 174.600 0.262 0.000 0.977 210 S CA -0.584 57.696 58.200 0.133 0.000 0.918 210 S CB -0.023 63.200 63.200 0.038 0.000 0.806 210 S HN 0.455 nan 8.310 nan 0.000 0.496 211 W N 3.229 124.662 121.300 0.221 0.000 2.342 211 W HA -0.084 3.596 4.660 -1.633 0.000 0.297 211 W C 2.046 178.622 176.519 0.095 0.000 1.213 211 W CA 1.430 58.934 57.345 0.265 0.000 1.251 211 W CB -0.845 28.810 29.460 0.324 0.000 1.136 211 W HN 0.291 nan 8.180 nan 0.000 0.526 212 G N 0.073 108.898 108.800 0.042 0.000 2.421 212 G HA2 -0.297 2.676 3.960 -1.645 0.000 0.216 212 G HA3 -0.297 2.676 3.960 -1.645 0.000 0.216 212 G C 1.652 176.435 174.900 -0.195 0.000 1.171 212 G CA 1.057 46.049 45.100 -0.180 0.000 0.775 212 G HN 0.298 nan 8.290 nan 0.000 0.543 213 R N -0.095 120.346 120.500 -0.099 0.000 2.083 213 R HA 0.027 3.381 4.340 -1.645 0.000 0.237 213 R C 2.623 178.807 176.300 -0.193 0.000 1.137 213 R CA 1.161 57.185 56.100 -0.127 0.000 0.951 213 R CB -0.361 29.889 30.300 -0.084 0.000 0.851 213 R HN 0.388 nan 8.270 nan 0.000 0.434 214 L N -0.077 121.055 121.223 -0.152 0.000 2.017 214 L HA -0.173 3.180 4.340 -1.645 0.000 0.208 214 L C 2.534 179.269 176.870 -0.225 0.000 1.073 214 L CA 1.503 56.236 54.840 -0.177 0.000 0.745 214 L CB -0.547 41.527 42.059 0.025 0.000 0.894 214 L HN 0.225 nan 8.230 nan 0.000 0.432 215 S N -0.540 114.976 115.700 -0.306 0.000 2.365 215 S HA -0.204 3.280 4.470 -1.645 0.000 0.225 215 S C 2.001 176.447 174.600 -0.256 0.000 1.039 215 S CA 2.017 60.013 58.200 -0.340 0.000 1.033 215 S CB -0.446 62.412 63.200 -0.570 0.000 0.887 215 S HN 0.461 nan 8.310 nan 0.000 0.447 216 T N 2.259 116.665 114.554 -0.247 0.000 2.708 216 T HA -0.028 3.335 4.350 -1.645 0.000 0.266 216 T C 2.151 176.741 174.700 -0.184 0.000 1.037 216 T CA 1.257 63.237 62.100 -0.199 0.000 1.146 216 T CB -0.509 68.255 68.868 -0.174 0.000 0.865 216 T HN 0.476 nan 8.240 nan 0.000 0.435 217 A N 0.956 123.621 122.820 -0.258 0.000 1.930 217 A HA 0.038 3.371 4.320 -1.645 0.000 0.217 217 A C 2.281 179.769 177.584 -0.160 0.000 1.175 217 A CA 1.048 52.889 52.037 -0.327 0.000 0.627 217 A CB -0.710 17.861 19.000 -0.715 0.000 0.815 217 A HN 0.519 nan 8.150 nan 0.000 0.443 218 I N -0.763 119.760 120.570 -0.079 0.000 2.252 218 I HA -0.283 2.900 4.170 -1.645 0.000 0.245 218 I C 2.728 178.959 176.117 0.191 0.000 1.102 218 I CA 1.397 62.810 61.300 0.188 0.000 1.385 218 I CB -0.342 37.766 38.000 0.180 0.000 1.064 218 I HN 0.417 nan 8.210 nan 0.000 0.414 219 Q N 0.531 120.348 119.800 0.028 0.000 2.172 219 Q HA -0.191 3.162 4.340 -1.645 0.000 0.200 219 Q C 1.374 177.375 176.000 0.001 0.000 0.964 219 Q CA 1.261 57.051 55.803 -0.021 0.000 0.855 219 Q CB 0.066 28.713 28.738 -0.151 0.000 0.918 219 Q HN 0.612 nan 8.270 nan 0.000 0.444 220 E N 0.341 120.539 120.200 -0.002 0.000 2.437 220 E HA 0.087 3.450 4.350 -1.645 0.000 0.195 220 E C -0.419 176.223 176.600 0.070 0.000 1.029 220 E CA -0.239 56.167 56.400 0.011 0.000 0.948 220 E CB 0.431 30.112 29.700 -0.032 0.000 1.082 220 E HN -0.001 nan 8.360 nan 0.000 0.456 221 S N 1.327 117.116 115.700 0.149 0.000 2.565 221 S HA 0.111 3.594 4.470 -1.645 0.000 0.276 221 S C -0.013 174.663 174.600 0.126 0.000 1.326 221 S CA -0.860 57.438 58.200 0.163 0.000 1.045 221 S CB 0.308 63.616 63.200 0.179 0.000 0.918 221 S HN 0.397 nan 8.310 nan 0.000 0.505 222 N N 2.127 120.875 118.700 0.081 0.000 2.411 222 N HA 0.315 4.068 4.740 -1.645 0.000 0.259 222 N C 0.350 175.889 175.510 0.049 0.000 1.103 222 N CA -0.473 52.614 53.050 0.063 0.000 0.954 222 N CB 0.393 38.905 38.487 0.042 0.000 1.085 222 N HN 0.854 nan 8.380 nan 0.000 0.485 223 Q N 1.262 121.112 119.800 0.083 0.000 1.920 223 Q HA -0.307 3.046 4.340 -1.645 0.000 0.176 223 Q C 0.910 176.908 176.000 -0.002 0.000 2.930 223 Q CA 2.297 58.139 55.803 0.064 0.000 0.210 223 Q CB -1.660 27.088 28.738 0.017 0.000 0.279 223 Q HN 0.855 nan 8.270 nan 0.000 0.368 224 G N -1.168 107.558 108.800 -0.124 0.000 3.584 224 G HA2 0.546 3.519 3.960 -1.645 0.000 0.201 224 G HA3 0.546 3.519 3.960 -1.645 0.000 0.201 224 G C -0.406 174.312 174.900 -0.303 0.000 1.176 224 G CA 0.217 45.128 45.100 -0.315 0.000 0.902 224 G HN 0.656 nan 8.290 nan 0.000 0.678 225 A N 1.043 123.768 122.820 -0.158 0.000 2.320 225 A HA 0.676 4.009 4.320 -1.645 0.000 0.287 225 A C -0.574 177.043 177.584 0.055 0.000 1.181 225 A CA -0.488 51.481 52.037 -0.113 0.000 0.831 225 A CB 0.278 19.256 19.000 -0.037 0.000 1.102 225 A HN 0.082 nan 8.150 nan 0.000 0.513 226 F N 1.809 121.756 119.950 -0.006 0.000 2.543 226 F HA 0.252 3.794 4.527 -1.642 0.000 0.375 226 F C 1.556 177.355 175.800 -0.000 0.000 1.075 226 F CA -0.147 57.844 58.000 -0.015 0.000 1.225 226 F CB 0.406 39.394 39.000 -0.019 0.000 1.099 226 F HN 0.712 nan 8.300 nan 0.000 0.561 227 A N 2.362 125.283 122.820 0.170 0.000 2.259 227 A HA 0.159 3.492 4.320 -1.645 0.000 0.212 227 A C 0.893 178.521 177.584 0.073 0.000 1.178 227 A CA 1.190 53.283 52.037 0.094 0.000 0.734 227 A CB -0.275 18.755 19.000 0.050 0.000 0.774 227 A HN 0.531 nan 8.150 nan 0.000 0.481 228 S N -1.339 114.408 115.700 0.077 0.000 2.556 228 S HA 0.499 3.982 4.470 -1.645 0.000 0.280 228 S C -3.320 171.274 174.600 -0.010 0.000 1.141 228 S CA -1.148 57.066 58.200 0.024 0.000 0.883 228 S CB 1.039 64.229 63.200 -0.017 0.000 1.103 228 S HN -0.040 nan 8.310 nan 0.000 0.453 229 P HA 0.407 nan 4.420 nan 0.000 0.271 229 P C -0.993 176.185 177.300 -0.203 0.000 1.216 229 P CA -0.103 62.821 63.100 -0.294 0.000 0.771 229 P CB 0.235 31.576 31.700 -0.597 0.000 0.864 230 I N 2.777 123.247 120.570 -0.166 0.000 2.412 230 I HA 0.235 3.418 4.170 -1.645 0.000 0.296 230 I C 0.505 176.501 176.117 -0.202 0.000 0.987 230 I CA -0.663 60.532 61.300 -0.174 0.000 1.180 230 I CB 1.386 39.266 38.000 -0.199 0.000 1.340 230 I HN 0.193 nan 8.210 nan 0.000 0.455 231 Q N 5.111 124.781 119.800 -0.218 0.000 2.256 231 Q HA 0.550 3.903 4.340 -1.645 0.000 0.257 231 Q C -1.103 174.680 176.000 -0.362 0.000 0.936 231 Q CA -0.804 54.828 55.803 -0.285 0.000 0.903 231 Q CB 2.401 31.014 28.738 -0.208 0.000 1.263 231 Q HN 0.343 nan 8.270 nan 0.000 0.440 232 L N 0.896 121.730 121.223 -0.649 0.000 2.267 232 L HA 0.479 3.832 4.340 -1.645 0.000 0.264 232 L C -0.277 176.219 176.870 -0.624 0.000 1.021 232 L CA -0.638 53.831 54.840 -0.619 0.000 0.861 232 L CB 1.408 43.058 42.059 -0.681 0.000 1.443 232 L HN 0.591 nan 8.230 nan 0.000 0.475 233 Q N 0.124 119.735 119.800 -0.316 0.000 2.345 233 Q HA 0.461 3.814 4.340 -1.645 0.000 0.268 233 Q C -0.730 175.385 176.000 0.192 0.000 1.054 233 Q CA -0.869 54.889 55.803 -0.075 0.000 0.835 233 Q CB 2.551 31.266 28.738 -0.038 0.000 1.339 233 Q HN 0.345 nan 8.270 nan 0.000 0.447 234 R N 1.007 121.709 120.500 0.336 0.000 2.637 234 R HA 0.160 3.513 4.340 -1.645 0.000 0.269 234 R C 0.989 177.369 176.300 0.132 0.000 1.089 234 R CA -0.187 56.080 56.100 0.278 0.000 1.177 234 R CB 0.455 30.852 30.300 0.162 0.000 1.091 234 R HN 0.651 nan 8.270 nan 0.000 0.540 235 R N 1.272 121.832 120.500 0.100 0.000 2.249 235 R HA -0.144 3.209 4.340 -1.645 0.000 0.230 235 R C 0.753 177.086 176.300 0.057 0.000 1.121 235 R CA 1.842 57.992 56.100 0.083 0.000 0.997 235 R CB -0.022 30.333 30.300 0.091 0.000 0.867 235 R HN 0.551 nan 8.270 nan 0.000 0.465 236 N N -1.383 117.348 118.700 0.052 0.000 2.230 236 N HA 0.084 3.837 4.740 -1.645 0.000 0.202 236 N C 0.842 176.374 175.510 0.037 0.000 1.119 236 N CA 0.675 53.747 53.050 0.036 0.000 0.851 236 N CB 0.886 39.390 38.487 0.029 0.000 0.990 236 N HN 0.213 nan 8.380 nan 0.000 0.497 237 G N -0.815 108.013 108.800 0.046 0.000 2.175 237 G HA2 -0.280 2.693 3.960 -1.645 0.000 0.244 237 G HA3 -0.280 2.693 3.960 -1.645 0.000 0.244 237 G C -0.176 174.753 174.900 0.049 0.000 0.982 237 G CA 0.212 45.333 45.100 0.036 0.000 0.641 237 G HN 0.408 nan 8.290 nan 0.000 0.527 238 S N 0.927 116.674 115.700 0.077 0.000 2.549 238 S HA 0.481 3.964 4.470 -1.645 0.000 0.283 238 S C 0.457 175.143 174.600 0.143 0.000 1.320 238 S CA 0.170 58.429 58.200 0.098 0.000 1.058 238 S CB 1.124 64.389 63.200 0.108 0.000 0.882 238 S HN 0.490 nan 8.310 nan 0.000 0.498 239 K N 2.188 122.642 120.400 0.091 0.000 2.118 239 K HA 0.621 3.955 4.320 -1.645 0.000 0.267 239 K C -0.365 176.325 176.600 0.151 0.000 0.991 239 K CA -0.401 55.904 56.287 0.030 0.000 0.916 239 K CB 0.590 33.060 32.500 -0.050 0.000 1.041 239 K HN 0.552 nan 8.250 nan 0.000 0.455 240 F N -2.432 117.512 119.950 -0.010 0.000 2.629 240 F HA 0.703 4.244 4.527 -1.644 0.000 0.316 240 F C -0.726 175.069 175.800 -0.008 0.000 1.081 240 F CA -1.154 56.850 58.000 0.006 0.000 0.954 240 F CB 1.513 40.523 39.000 0.017 0.000 1.337 240 F HN 0.237 nan 8.300 nan 0.000 0.474 241 S N 1.090 116.853 115.700 0.105 0.000 2.473 241 S HA 0.704 4.187 4.470 -1.645 0.000 0.307 241 S C -0.991 173.656 174.600 0.077 0.000 1.094 241 S CA -0.716 57.435 58.200 -0.083 0.000 1.070 241 S CB 1.752 64.799 63.200 -0.255 0.000 1.019 241 S HN 0.574 nan 8.310 nan 0.000 0.480 242 V N 3.740 123.663 119.914 0.016 0.000 2.435 242 V HA 0.318 3.452 4.120 -1.645 0.000 0.290 242 V C -0.744 175.445 176.094 0.158 0.000 1.030 242 V CA -0.331 62.096 62.300 0.212 0.000 0.881 242 V CB 1.091 33.073 31.823 0.264 0.000 0.983 242 V HN 0.999 nan 8.190 nan 0.000 0.445 243 Y N 1.504 121.839 120.300 0.059 0.000 2.445 243 Y HA 0.426 3.991 4.550 -1.642 0.000 0.247 243 Y C 0.551 176.181 175.900 -0.450 0.000 1.129 243 Y CA -0.751 57.337 58.100 -0.020 0.000 1.251 243 Y CB 0.725 39.170 38.460 -0.023 0.000 1.176 243 Y HN 0.643 nan 8.280 nan 0.000 0.522 244 D N -1.778 118.236 120.400 -0.643 0.000 2.947 244 D HA 0.203 3.856 4.640 -1.645 0.000 0.224 244 D C 0.310 176.097 176.300 -0.856 0.000 1.230 244 D CA -0.296 53.237 54.000 -0.779 0.000 0.871 244 D CB 2.266 42.883 40.800 -0.306 0.000 1.671 244 D HN -0.170 nan 8.370 nan 0.000 0.507 245 V N 2.794 122.255 119.914 -0.755 0.000 2.469 245 V HA -0.205 2.928 4.120 -1.645 0.000 0.251 245 V C 1.875 177.913 176.094 -0.093 0.000 1.064 245 V CA 2.825 64.957 62.300 -0.280 0.000 1.066 245 V CB -0.475 31.224 31.823 -0.206 0.000 0.667 245 V HN 0.749 nan 8.190 nan 0.000 0.461 246 S N -0.198 115.433 115.700 -0.115 0.000 2.400 246 S HA -0.203 3.280 4.470 -1.645 0.000 0.232 246 S C 1.845 176.446 174.600 0.002 0.000 1.025 246 S CA 1.711 59.888 58.200 -0.039 0.000 0.993 246 S CB -0.640 62.530 63.200 -0.051 0.000 0.808 246 S HN 0.470 nan 8.310 nan 0.000 0.478 247 I N 2.052 122.619 120.570 -0.004 0.000 2.226 247 I HA -0.024 3.159 4.170 -1.645 0.000 0.245 247 I C 2.277 178.452 176.117 0.097 0.000 1.100 247 I CA 0.971 62.302 61.300 0.051 0.000 1.374 247 I CB -0.657 37.387 38.000 0.073 0.000 1.057 247 I HN 0.312 nan 8.210 nan 0.000 0.413 248 L N -0.834 120.462 121.223 0.121 0.000 2.418 248 L HA -0.031 3.322 4.340 -1.645 0.000 0.218 248 L C 2.336 179.304 176.870 0.164 0.000 1.125 248 L CA 0.377 55.324 54.840 0.179 0.000 0.835 248 L CB -0.286 41.927 42.059 0.256 0.000 0.953 248 L HN 0.189 nan 8.230 nan 0.000 0.454 249 I N 1.160 121.801 120.570 0.120 0.000 2.151 249 I HA -0.229 2.954 4.170 -1.645 0.000 0.243 249 I C -0.288 175.901 176.117 0.119 0.000 1.080 249 I CA 1.513 62.880 61.300 0.111 0.000 1.339 249 I CB -1.179 36.868 38.000 0.078 0.000 1.039 249 I HN 0.255 nan 8.210 nan 0.000 0.409 250 P HA -0.045 nan 4.420 nan 0.000 0.242 250 P C 1.239 178.650 177.300 0.185 0.000 1.197 250 P CA 1.035 64.214 63.100 0.133 0.000 0.765 250 P CB 0.178 31.946 31.700 0.113 0.000 0.936 251 I N -0.431 120.271 120.570 0.219 0.000 3.098 251 I HA 0.149 3.332 4.170 -1.645 0.000 0.241 251 I C 1.543 177.901 176.117 0.402 0.000 1.081 251 I CA -0.438 61.047 61.300 0.307 0.000 1.487 251 I CB -0.782 37.370 38.000 0.253 0.000 1.366 251 I HN -0.099 nan 8.210 nan 0.000 0.463 252 I N 1.560 122.348 120.570 0.363 0.000 2.416 252 I HA 0.227 3.411 4.170 -1.645 0.000 0.288 252 I C 1.201 177.387 176.117 0.115 0.000 1.051 252 I CA -0.013 61.444 61.300 0.262 0.000 1.375 252 I CB 1.567 39.708 38.000 0.235 0.000 1.407 252 I HN 0.172 nan 8.210 nan 0.000 0.516 253 A N 7.693 130.526 122.820 0.021 0.000 1.943 253 A HA 0.260 3.593 4.320 -1.645 0.000 0.213 253 A C 0.289 177.888 177.584 0.025 0.000 1.181 253 A CA 0.728 52.781 52.037 0.028 0.000 0.653 253 A CB -0.120 18.882 19.000 0.004 0.000 0.833 253 A HN 0.660 nan 8.150 nan 0.000 0.451 254 L N -4.496 116.743 121.223 0.027 0.000 2.479 254 L HA 0.829 4.182 4.340 -1.645 0.000 0.255 254 L C -0.736 176.284 176.870 0.251 0.000 1.026 254 L CA -0.689 54.218 54.840 0.113 0.000 0.842 254 L CB 1.556 43.683 42.059 0.113 0.000 1.444 254 L HN 0.057 nan 8.230 nan 0.000 0.409 255 M N 1.126 120.805 119.600 0.132 0.000 2.591 255 M HA 0.626 4.119 4.480 -1.645 0.000 0.306 255 M C -0.834 175.343 176.300 -0.204 0.000 1.190 255 M CA -1.031 54.191 55.300 -0.130 0.000 0.889 255 M CB 2.680 35.177 32.600 -0.172 0.000 1.728 255 M HN 0.524 nan 8.290 nan 0.000 0.458 256 V N 2.288 121.794 119.914 -0.680 0.000 2.649 256 V HA 0.192 3.326 4.120 -1.645 0.000 0.292 256 V C -1.066 174.892 176.094 -0.227 0.000 1.055 256 V CA -0.214 61.828 62.300 -0.429 0.000 1.023 256 V CB 0.958 32.329 31.823 -0.753 0.000 0.992 256 V HN 0.697 nan 8.190 nan 0.000 0.480 257 Y N 6.297 126.499 120.300 -0.165 0.000 2.632 257 Y HA 0.226 3.788 4.550 -1.647 0.000 0.329 257 Y C 0.980 176.801 175.900 -0.132 0.000 1.174 257 Y CA 0.563 58.588 58.100 -0.125 0.000 1.469 257 Y CB 0.643 39.053 38.460 -0.084 0.000 1.242 257 Y HN 0.762 nan 8.280 nan 0.000 0.540 258 R N 2.391 122.509 120.500 -0.636 0.000 2.444 258 R HA 0.334 3.687 4.340 -1.645 0.000 0.201 258 R C -0.677 175.305 176.300 -0.530 0.000 0.861 258 R CA 0.738 56.582 56.100 -0.426 0.000 1.034 258 R CB 0.235 30.358 30.300 -0.295 0.000 1.347 258 R HN 0.657 nan 8.270 nan 0.000 0.659 259 C N -0.791 118.056 119.300 -0.756 0.000 3.161 259 C HA 0.822 4.296 4.460 -1.645 0.000 0.330 259 C C -0.268 174.435 174.990 -0.477 0.000 1.396 259 C CA -1.712 57.042 59.018 -0.440 0.000 1.536 259 C CB 1.408 28.993 27.740 -0.257 0.000 1.978 259 C HN 0.447 nan 8.230 nan 0.000 0.454 260 A N 1.484 124.214 122.820 -0.151 0.000 2.492 260 A HA 0.465 3.798 4.320 -1.645 0.000 0.254 260 A C -2.556 175.003 177.584 -0.041 0.000 1.091 260 A CA -0.427 51.600 52.037 -0.017 0.000 0.768 260 A CB -0.856 18.143 19.000 -0.001 0.000 1.028 260 A HN 0.674 nan 8.150 nan 0.000 0.498 261 P HA 0.044 nan 4.420 nan 0.000 0.256 261 P C -1.823 175.448 177.300 -0.048 0.000 1.189 261 P CA -0.567 62.527 63.100 -0.009 0.000 0.808 261 P CB 0.226 31.950 31.700 0.039 0.000 0.793 262 P HA -0.199 nan 4.420 nan 0.000 0.230 262 P C -1.833 175.429 177.300 -0.064 0.000 0.853 262 P CA 1.576 64.618 63.100 -0.097 0.000 1.096 262 P CB -1.972 29.649 31.700 -0.131 0.000 0.677 263 P HA 0.087 nan 4.420 nan 0.000 0.271 263 P C 0.734 177.982 177.300 -0.086 0.000 1.220 263 P CA 0.664 63.730 63.100 -0.057 0.000 0.768 263 P CB 0.105 31.778 31.700 -0.046 0.000 0.848 264 S N 3.032 118.684 115.700 -0.081 0.000 2.547 264 S HA -0.396 3.087 4.470 -1.645 0.000 0.428 264 S C 1.592 176.080 174.600 -0.187 0.000 1.180 264 S CA 2.651 60.783 58.200 -0.113 0.000 2.217 264 S CB -1.666 61.474 63.200 -0.100 0.000 1.761 264 S HN 0.683 nan 8.310 nan 0.000 0.498 265 S N 0.179 115.711 115.700 -0.280 0.000 2.754 265 S HA -0.272 3.212 4.470 -1.645 0.000 0.270 265 S C 0.256 174.584 174.600 -0.454 0.000 1.319 265 S CA 1.925 59.902 58.200 -0.373 0.000 1.426 265 S CB -1.066 61.994 63.200 -0.235 0.000 1.804 265 S HN 0.902 nan 8.310 nan 0.000 0.712 266 Q N 1.069 120.664 119.800 -0.342 0.000 2.241 266 Q HA 0.724 4.078 4.340 -1.645 0.000 0.254 266 Q C -0.166 175.719 176.000 -0.193 0.000 0.917 266 Q CA -0.496 55.178 55.803 -0.216 0.000 0.919 266 Q CB 1.339 30.026 28.738 -0.085 0.000 1.237 266 Q HN 0.553 nan 8.270 nan 0.000 0.434 267 F N 0.000 119.949 119.950 -0.002 0.000 2.286 267 F HA 0.000 3.541 4.527 -1.644 0.000 0.279 267 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 267 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574