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 1il5_1_A DATA FIRST_RESID 1 DATA SEQUENCE IFPKQYPIIN FTTAGATVQS YTNFIRAVRG RLTTGADVXH 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 PPPXXQF 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 0.000 176.173 176.117 0.094 0.000 1.063 1 I CA 0.000 61.349 61.300 0.081 0.000 1.566 1 I CB 0.000 38.032 38.000 0.053 0.000 1.214 2 F N 4.785 124.717 119.950 -0.030 0.000 2.459 2 F HA 0.628 5.156 4.527 0.002 0.000 0.346 2 F C -1.768 173.986 175.800 -0.076 0.000 1.128 2 F CA -1.278 56.694 58.000 -0.046 0.000 1.268 2 F CB 0.441 39.417 39.000 -0.039 0.000 1.161 2 F HN 0.329 nan 8.300 nan 0.000 0.583 3 P HA -0.108 nan 4.420 nan 0.000 0.257 3 P C -1.252 175.890 177.300 -0.265 0.000 1.153 3 P CA 0.851 63.686 63.100 -0.441 0.000 0.762 3 P CB 0.114 31.459 31.700 -0.592 0.000 0.743 4 K N 1.294 121.582 120.400 -0.187 0.000 6.490 4 K HA -0.129 4.193 4.320 0.002 0.000 0.811 4 K C -0.121 176.328 176.600 -0.251 0.000 2.112 4 K CA 0.281 56.467 56.287 -0.169 0.000 1.664 4 K CB -0.839 31.574 32.500 -0.145 0.000 2.161 4 K HN 0.521 nan 8.250 nan 0.000 0.289 5 Q N 1.222 120.932 119.800 -0.150 0.000 2.474 5 Q HA 0.123 4.465 4.340 0.002 0.000 0.256 5 Q C -0.194 175.750 176.000 -0.094 0.000 1.048 5 Q CA 0.587 56.325 55.803 -0.108 0.000 0.922 5 Q CB 0.270 29.007 28.738 -0.001 0.000 1.288 5 Q HN 0.306 nan 8.270 nan 0.000 0.484 6 Y N 0.647 121.006 120.300 0.098 0.000 2.328 6 Y HA 0.301 4.853 4.550 0.002 0.000 0.333 6 Y C -1.809 174.152 175.900 0.102 0.000 0.958 6 Y CA -3.012 55.153 58.100 0.108 0.000 1.167 6 Y CB 1.048 39.579 38.460 0.118 0.000 1.151 6 Y HN 0.384 nan 8.280 nan 0.000 0.470 7 P HA 0.093 nan 4.420 nan 0.000 0.264 7 P C -0.570 176.836 177.300 0.175 0.000 1.183 7 P CA 0.621 63.827 63.100 0.176 0.000 0.763 7 P CB 0.577 32.361 31.700 0.140 0.000 0.807 8 I N 3.875 124.539 120.570 0.156 0.000 2.474 8 I HA 0.412 4.583 4.170 0.002 0.000 0.294 8 I C -0.234 175.975 176.117 0.154 0.000 1.005 8 I CA -0.802 60.596 61.300 0.163 0.000 1.113 8 I CB 1.717 39.813 38.000 0.160 0.000 1.289 8 I HN 0.067 nan 8.210 nan 0.000 0.436 9 I N 4.997 125.678 120.570 0.185 0.000 2.418 9 I HA 0.344 4.515 4.170 0.002 0.000 0.287 9 I C -0.510 175.764 176.117 0.262 0.000 1.008 9 I CA -0.641 60.793 61.300 0.223 0.000 1.104 9 I CB 1.364 39.511 38.000 0.245 0.000 1.264 9 I HN 0.520 nan 8.210 nan 0.000 0.438 10 N N 5.771 124.595 118.700 0.206 0.000 2.492 10 N HA 0.628 5.369 4.740 0.002 0.000 0.289 10 N C -1.001 174.581 175.510 0.119 0.000 1.133 10 N CA -0.191 52.942 53.050 0.140 0.000 0.961 10 N CB 2.140 40.674 38.487 0.078 0.000 1.186 10 N HN 0.468 nan 8.380 nan 0.000 0.493 11 F N -0.564 119.256 119.950 -0.218 0.000 2.665 11 F HA 0.450 4.978 4.527 0.002 0.000 0.308 11 F C -0.986 174.663 175.800 -0.253 0.000 1.112 11 F CA -0.451 57.308 58.000 -0.402 0.000 0.972 11 F CB 1.879 40.224 39.000 -1.093 0.000 1.295 11 F HN 0.311 nan 8.300 nan 0.000 0.440 12 T N 1.541 115.428 114.554 -1.113 0.000 2.952 12 T HA 0.366 4.717 4.350 0.002 0.000 0.305 12 T C 0.346 174.526 174.700 -0.865 0.000 1.064 12 T CA 0.174 61.842 62.100 -0.721 0.000 1.008 12 T CB 1.352 69.974 68.868 -0.410 0.000 1.078 12 T HN 0.826 nan 8.240 nan 0.000 0.459 13 T N 1.515 115.810 114.554 -0.432 0.000 3.129 13 T HA 0.310 4.662 4.350 0.002 0.000 0.251 13 T C 1.953 176.540 174.700 -0.188 0.000 1.117 13 T CA 0.528 62.491 62.100 -0.228 0.000 1.034 13 T CB -0.094 68.760 68.868 -0.024 0.000 0.968 13 T HN 0.623 nan 8.240 nan 0.000 0.526 14 A N 2.299 124.930 122.820 -0.315 0.000 1.821 14 A HA 0.399 4.720 4.320 0.002 0.000 0.215 14 A C 2.143 179.536 177.584 -0.319 0.000 1.214 14 A CA 1.044 52.782 52.037 -0.498 0.000 0.608 14 A CB -1.228 17.436 19.000 -0.560 0.000 0.862 14 A HN 0.604 nan 8.150 nan 0.000 0.448 15 G N -0.467 108.173 108.800 -0.266 0.000 4.178 15 G HA2 0.491 4.453 3.960 0.002 0.000 0.287 15 G HA3 0.491 4.453 3.960 0.002 0.000 0.287 15 G C 0.157 174.973 174.900 -0.140 0.000 1.293 15 G CA 0.402 45.403 45.100 -0.165 0.000 1.393 15 G HN 0.759 nan 8.290 nan 0.000 0.623 16 A N 1.532 124.270 122.820 -0.137 0.000 2.444 16 A HA 0.595 4.917 4.320 0.002 0.000 0.273 16 A C 0.891 178.479 177.584 0.007 0.000 1.136 16 A CA 0.327 52.319 52.037 -0.074 0.000 0.799 16 A CB -0.049 18.933 19.000 -0.029 0.000 1.081 16 A HN 0.668 nan 8.150 nan 0.000 0.509 17 T N -0.989 113.596 114.554 0.052 0.000 2.907 17 T HA 0.491 4.842 4.350 0.002 0.000 0.290 17 T C 1.148 175.914 174.700 0.110 0.000 1.066 17 T CA -0.085 62.046 62.100 0.051 0.000 1.012 17 T CB 0.867 69.754 68.868 0.031 0.000 1.184 17 T HN 1.226 nan 8.240 nan 0.000 0.522 18 V N -0.815 119.137 119.914 0.064 0.000 2.407 18 V HA -0.177 3.945 4.120 0.002 0.000 0.248 18 V C 2.536 178.721 176.094 0.153 0.000 1.055 18 V CA 1.931 64.285 62.300 0.090 0.000 1.049 18 V CB -1.421 30.411 31.823 0.015 0.000 0.662 18 V HN 0.969 nan 8.190 nan 0.000 0.455 19 Q N 1.574 121.441 119.800 0.112 0.000 1.993 19 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 19 Q C 2.546 178.642 176.000 0.160 0.000 0.984 19 Q CA 2.791 58.660 55.803 0.110 0.000 0.837 19 Q CB -0.270 28.510 28.738 0.070 0.000 0.902 19 Q HN 0.891 nan 8.270 nan 0.000 0.423 20 S N -0.446 115.359 115.700 0.175 0.000 2.359 20 S HA -0.250 4.221 4.470 0.002 0.000 0.224 20 S C 1.917 176.762 174.600 0.409 0.000 1.035 20 S CA 1.363 59.700 58.200 0.229 0.000 1.018 20 S CB -1.049 62.239 63.200 0.147 0.000 0.876 20 S HN 0.594 nan 8.310 nan 0.000 0.448 21 Y N 2.904 123.410 120.300 0.344 0.000 2.145 21 Y HA -0.126 4.426 4.550 0.002 0.000 0.286 21 Y C 2.731 178.765 175.900 0.223 0.000 1.145 21 Y CA 2.064 60.377 58.100 0.355 0.000 1.148 21 Y CB -1.019 37.584 38.460 0.239 0.000 0.981 21 Y HN 0.296 nan 8.280 nan 0.000 0.507 22 T N 0.865 115.571 114.554 0.253 0.000 2.720 22 T HA -0.194 4.158 4.350 0.002 0.000 0.268 22 T C 1.592 176.315 174.700 0.038 0.000 1.037 22 T CA 1.550 63.715 62.100 0.109 0.000 1.144 22 T CB -0.345 68.598 68.868 0.124 0.000 0.864 22 T HN 0.380 nan 8.240 nan 0.000 0.444 23 N N 0.974 119.734 118.700 0.100 0.000 2.084 23 N HA -0.059 4.682 4.740 0.002 0.000 0.190 23 N C 1.541 177.102 175.510 0.084 0.000 1.030 23 N CA 0.886 53.990 53.050 0.090 0.000 0.849 23 N CB -0.700 37.862 38.487 0.124 0.000 1.012 23 N HN 0.362 nan 8.380 nan 0.000 0.423 24 F N 2.318 122.247 119.950 -0.036 0.000 2.046 24 F HA -0.152 4.376 4.527 0.002 0.000 0.297 24 F C 2.060 177.736 175.800 -0.208 0.000 1.123 24 F CA 1.172 59.112 58.000 -0.100 0.000 1.199 24 F CB -0.471 38.435 39.000 -0.158 0.000 0.972 24 F HN -0.135 nan 8.300 nan 0.000 0.474 25 I N 0.944 121.133 120.570 -0.634 0.000 2.127 25 I HA -0.284 3.888 4.170 0.002 0.000 0.241 25 I C 2.547 178.434 176.117 -0.383 0.000 1.075 25 I CA 1.571 62.465 61.300 -0.676 0.000 1.334 25 I CB -1.432 36.264 38.000 -0.506 0.000 1.040 25 I HN 0.246 nan 8.210 nan 0.000 0.405 26 R N 0.535 120.907 120.500 -0.213 0.000 2.152 26 R HA -0.082 4.260 4.340 0.002 0.000 0.232 26 R C 2.270 178.504 176.300 -0.110 0.000 1.117 26 R CA 1.293 57.321 56.100 -0.119 0.000 0.981 26 R CB -0.306 29.964 30.300 -0.051 0.000 0.870 26 R HN 0.384 nan 8.270 nan 0.000 0.451 27 A N 0.804 123.550 122.820 -0.123 0.000 1.873 27 A HA -0.090 4.231 4.320 0.002 0.000 0.215 27 A C 2.380 179.896 177.584 -0.112 0.000 1.186 27 A CA 1.168 53.161 52.037 -0.073 0.000 0.616 27 A CB -0.476 18.517 19.000 -0.012 0.000 0.823 27 A HN 0.080 nan 8.150 nan 0.000 0.442 28 V N 0.249 120.020 119.914 -0.237 0.000 2.255 28 V HA -0.318 3.803 4.120 0.002 0.000 0.247 28 V C 2.646 178.653 176.094 -0.144 0.000 1.051 28 V CA 2.381 64.544 62.300 -0.228 0.000 1.018 28 V CB -0.918 30.659 31.823 -0.410 0.000 0.641 28 V HN 0.531 nan 8.190 nan 0.000 0.445 29 R N 0.254 120.663 120.500 -0.152 0.000 2.083 29 R HA -0.146 4.196 4.340 0.002 0.000 0.237 29 R C 2.492 178.761 176.300 -0.051 0.000 1.137 29 R CA 1.649 57.694 56.100 -0.092 0.000 0.951 29 R CB -1.027 29.223 30.300 -0.083 0.000 0.851 29 R HN 0.597 nan 8.270 nan 0.000 0.434 30 G N 0.419 109.191 108.800 -0.046 0.000 2.462 30 G HA2 -0.286 3.676 3.960 0.002 0.000 0.220 30 G HA3 -0.286 3.676 3.960 0.002 0.000 0.220 30 G C 1.579 176.474 174.900 -0.009 0.000 1.121 30 G CA 0.572 45.660 45.100 -0.020 0.000 0.758 30 G HN 0.145 nan 8.290 nan 0.000 0.559 31 R N -0.328 120.163 120.500 -0.014 0.000 2.189 31 R HA 0.344 4.685 4.340 0.002 0.000 0.203 31 R C 2.494 178.795 176.300 0.003 0.000 1.012 31 R CA 0.306 56.408 56.100 0.004 0.000 1.015 31 R CB -0.461 29.848 30.300 0.015 0.000 0.938 31 R HN 0.370 nan 8.270 nan 0.000 0.472 32 L N 0.276 121.493 121.223 -0.011 0.000 2.056 32 L HA -0.053 4.288 4.340 0.002 0.000 0.207 32 L C 0.662 177.534 176.870 0.003 0.000 1.078 32 L CA 1.473 56.309 54.840 -0.006 0.000 0.749 32 L CB -0.745 41.305 42.059 -0.015 0.000 0.901 32 L HN 0.187 nan 8.230 nan 0.000 0.433 33 T N -3.067 111.490 114.554 0.004 0.000 3.182 33 T HA -0.019 4.332 4.350 0.002 0.000 0.274 33 T C 1.130 175.837 174.700 0.011 0.000 0.997 33 T CA 0.128 62.236 62.100 0.012 0.000 1.082 33 T CB 0.555 69.432 68.868 0.015 0.000 1.005 33 T HN 0.103 nan 8.240 nan 0.000 0.688 34 T N 2.587 117.146 114.554 0.008 0.000 2.869 34 T HA 0.119 4.470 4.350 0.002 0.000 0.270 34 T C 1.248 175.954 174.700 0.010 0.000 1.082 34 T CA 1.873 63.977 62.100 0.007 0.000 1.123 34 T CB -0.582 68.284 68.868 -0.003 0.000 0.856 34 T HN 0.986 nan 8.240 nan 0.000 0.499 35 G N -0.632 108.176 108.800 0.014 0.000 2.528 35 G HA2 0.480 4.441 3.960 0.002 0.000 0.078 35 G HA3 0.480 4.441 3.960 0.002 0.000 0.078 35 G C -0.069 174.844 174.900 0.023 0.000 1.008 35 G CA 0.114 45.224 45.100 0.017 0.000 1.309 35 G HN 0.547 nan 8.290 nan 0.000 0.564 36 A N -0.646 122.189 122.820 0.026 0.000 2.621 36 A HA 0.699 5.020 4.320 0.002 0.000 0.267 36 A C 0.360 177.968 177.584 0.040 0.000 1.506 36 A CA 1.207 53.264 52.037 0.034 0.000 0.873 36 A CB -0.229 18.794 19.000 0.037 0.000 1.577 36 A HN 1.980 nan 8.150 nan 0.000 0.536 37 D N -2.477 117.951 120.400 0.047 0.000 4.494 37 D HA 0.054 4.696 4.640 0.002 0.000 0.243 37 D C -0.487 175.844 176.300 0.052 0.000 1.082 37 D CA 0.768 54.802 54.000 0.058 0.000 1.170 37 D CB -1.235 39.613 40.800 0.079 0.000 0.792 37 D HN 1.436 nan 8.370 nan 0.000 0.376 41 E N 0.284 120.509 120.200 0.042 0.000 2.662 41 E HA 0.530 4.882 4.350 0.002 0.000 0.187 41 E C -0.190 176.438 176.600 0.047 0.000 0.924 41 E CA 0.374 56.800 56.400 0.044 0.000 1.330 41 E CB -0.057 nan 29.700 nan 0.000 1.136 41 E HN 0.901 nan 8.360 nan 0.000 0.569 42 I N 1.499 122.096 120.570 0.045 0.000 2.378 42 I HA 0.452 4.623 4.170 0.002 0.000 0.291 42 I C -2.691 173.448 176.117 0.036 0.000 0.992 42 I CA -2.532 58.795 61.300 0.046 0.000 1.154 42 I CB 2.322 40.352 38.000 0.051 0.000 1.315 42 I HN -0.100 nan 8.210 nan 0.000 0.448 43 P HA 0.080 nan 4.420 nan 0.000 0.268 43 P C -0.674 176.651 177.300 0.042 0.000 1.204 43 P CA -0.032 63.091 63.100 0.038 0.000 0.768 43 P CB 0.636 32.358 31.700 0.036 0.000 0.842 44 V N 4.464 124.406 119.914 0.045 0.000 2.612 44 V HA 0.272 4.394 4.120 0.002 0.000 0.301 44 V C 0.350 176.489 176.094 0.075 0.000 1.046 44 V CA -0.744 61.590 62.300 0.056 0.000 0.946 44 V CB 1.433 33.295 31.823 0.065 0.000 1.003 44 V HN 0.307 nan 8.190 nan 0.000 0.459 45 L N 4.787 126.065 121.223 0.092 0.000 2.375 45 L HA 0.493 4.834 4.340 0.002 0.000 0.271 45 L C -2.192 174.720 176.870 0.070 0.000 1.107 45 L CA -1.724 53.167 54.840 0.085 0.000 0.806 45 L CB 0.266 42.398 42.059 0.122 0.000 1.146 45 L HN 0.431 nan 8.230 nan 0.000 0.447 46 P HA -0.033 nan 4.420 nan 0.000 0.266 46 P C -0.721 176.510 177.300 -0.115 0.000 1.193 46 P CA -0.043 63.022 63.100 -0.057 0.000 0.770 46 P CB 0.307 31.966 31.700 -0.068 0.000 0.836 47 N N 1.979 120.508 118.700 -0.285 0.000 2.411 47 N HA 0.027 4.769 4.740 0.002 0.000 0.259 47 N C 1.342 176.707 175.510 -0.242 0.000 1.103 47 N CA -0.269 52.526 53.050 -0.424 0.000 0.954 47 N CB 0.372 38.308 38.487 -0.919 0.000 1.085 47 N HN 0.263 nan 8.380 nan 0.000 0.485 48 R N 2.499 122.908 120.500 -0.152 0.000 2.105 48 R HA -0.118 4.224 4.340 0.002 0.000 0.239 48 R C 1.281 177.511 176.300 -0.117 0.000 1.135 48 R CA 1.359 57.388 56.100 -0.119 0.000 0.967 48 R CB -0.949 29.306 30.300 -0.075 0.000 0.861 48 R HN 0.300 nan 8.270 nan 0.000 0.442 49 V N 0.906 120.748 119.914 -0.119 0.000 2.311 49 V HA -0.229 3.892 4.120 0.002 0.000 0.256 49 V C 1.823 177.859 176.094 -0.096 0.000 1.077 49 V CA 2.122 64.364 62.300 -0.096 0.000 1.067 49 V CB -0.614 31.152 31.823 -0.096 0.000 0.659 49 V HN 0.776 nan 8.190 nan 0.000 0.451 50 G N -1.102 107.625 108.800 -0.122 0.000 4.683 50 G HA2 0.415 4.377 3.960 0.002 0.000 0.273 50 G HA3 0.415 4.377 3.960 0.002 0.000 0.273 50 G C -0.641 174.196 174.900 -0.105 0.000 1.065 50 G CA -0.274 44.766 45.100 -0.101 0.000 0.837 50 G HN 0.247 nan 8.290 nan 0.000 0.526 51 L N 1.912 123.065 121.223 -0.117 0.000 2.281 51 L HA 0.571 4.912 4.340 0.002 0.000 0.285 51 L C -2.123 174.686 176.870 -0.102 0.000 1.074 51 L CA -2.005 52.766 54.840 -0.116 0.000 0.817 51 L CB 0.830 42.805 42.059 -0.140 0.000 1.168 51 L HN -0.114 nan 8.230 nan 0.000 0.434 52 P HA 0.079 nan 4.420 nan 0.000 0.268 52 P C 0.992 178.255 177.300 -0.061 0.000 1.205 52 P CA -0.371 62.692 63.100 -0.060 0.000 0.771 52 P CB 0.542 32.218 31.700 -0.039 0.000 0.858 53 I N 2.356 122.886 120.570 -0.067 0.000 2.194 53 I HA -0.249 3.922 4.170 0.002 0.000 0.246 53 I C 1.829 178.018 176.117 0.121 0.000 1.093 53 I CA 1.747 63.014 61.300 -0.056 0.000 1.355 53 I CB -1.339 36.537 38.000 -0.206 0.000 1.046 53 I HN 0.522 nan 8.210 nan 0.000 0.413 54 N N 1.241 119.986 118.700 0.076 0.000 2.519 54 N HA -0.213 4.528 4.740 0.002 0.000 0.186 54 N C 1.053 176.668 175.510 0.174 0.000 1.062 54 N CA 0.876 53.980 53.050 0.091 0.000 0.910 54 N CB -0.331 38.154 38.487 -0.002 0.000 0.958 54 N HN 0.440 nan 8.380 nan 0.000 0.445 55 Q N -0.938 118.931 119.800 0.115 0.000 2.129 55 Q HA 0.293 4.634 4.340 0.002 0.000 0.274 55 Q C 0.784 176.767 176.000 -0.029 0.000 0.854 55 Q CA -0.231 55.614 55.803 0.070 0.000 1.123 55 Q CB 1.064 29.810 28.738 0.014 0.000 1.226 55 Q HN 0.105 nan 8.270 nan 0.000 0.454 56 R N -0.678 119.773 120.500 -0.082 0.000 2.237 56 R HA 0.294 4.636 4.340 0.002 0.000 0.195 56 R C -0.678 175.146 176.300 -0.793 0.000 0.956 56 R CA 0.818 56.638 56.100 -0.467 0.000 1.029 56 R CB 0.551 30.472 30.300 -0.632 0.000 0.972 56 R HN 0.013 nan 8.270 nan 0.000 0.493 57 F N -1.052 118.752 119.950 -0.244 0.000 2.603 57 F HA 0.506 5.034 4.527 0.002 0.000 0.317 57 F C -0.676 174.974 175.800 -0.250 0.000 1.066 57 F CA -1.310 56.469 58.000 -0.367 0.000 0.941 57 F CB 1.473 40.047 39.000 -0.710 0.000 1.291 57 F HN -0.334 nan 8.300 nan 0.000 0.472 58 I N 2.490 123.113 120.570 0.089 0.000 2.498 58 I HA 0.443 4.614 4.170 0.002 0.000 0.290 58 I C -1.312 174.873 176.117 0.113 0.000 1.032 58 I CA -0.469 60.887 61.300 0.093 0.000 1.073 58 I CB 1.616 39.660 38.000 0.074 0.000 1.251 58 I HN 0.273 nan 8.210 nan 0.000 0.426 59 L N 7.201 128.508 121.223 0.141 0.000 2.289 59 L HA 0.597 4.939 4.340 0.002 0.000 0.285 59 L C -0.513 176.478 176.870 0.202 0.000 1.049 59 L CA -0.460 54.490 54.840 0.184 0.000 0.804 59 L CB 1.598 43.788 42.059 0.219 0.000 1.195 59 L HN 0.202 nan 8.230 nan 0.000 0.428 60 V N 2.796 122.846 119.914 0.227 0.000 2.407 60 V HA 0.332 4.453 4.120 0.002 0.000 0.291 60 V C -0.077 176.152 176.094 0.224 0.000 1.018 60 V CA -0.781 61.672 62.300 0.255 0.000 0.842 60 V CB 1.556 33.557 31.823 0.297 0.000 0.996 60 V HN 0.732 nan 8.190 nan 0.000 0.426 61 E N 5.405 125.721 120.200 0.193 0.000 2.046 61 E HA 0.326 4.678 4.350 0.002 0.000 0.279 61 E C -1.127 175.533 176.600 0.101 0.000 0.989 61 E CA -0.689 55.796 56.400 0.142 0.000 0.798 61 E CB 0.753 30.525 29.700 0.120 0.000 1.086 61 E HN 0.422 nan 8.360 nan 0.000 0.399 62 L N 3.401 124.680 121.223 0.092 0.000 2.290 62 L HA 0.297 4.639 4.340 0.002 0.000 0.284 62 L C -0.047 176.832 176.870 0.016 0.000 1.078 62 L CA -0.097 54.783 54.840 0.068 0.000 0.815 62 L CB 1.100 43.209 42.059 0.083 0.000 1.162 62 L HN 0.475 nan 8.230 nan 0.000 0.435 63 S N 3.133 118.810 115.700 -0.038 0.000 2.473 63 S HA 0.459 4.931 4.470 0.002 0.000 0.307 63 S C -0.116 174.422 174.600 -0.103 0.000 1.094 63 S CA -0.750 57.403 58.200 -0.080 0.000 1.070 63 S CB 1.994 65.130 63.200 -0.106 0.000 1.019 63 S HN 0.563 nan 8.310 nan 0.000 0.480 64 N N 0.687 119.335 118.700 -0.087 0.000 2.482 64 N HA 0.206 4.947 4.740 0.002 0.000 0.279 64 N C 0.905 176.393 175.510 -0.038 0.000 1.182 64 N CA -0.538 52.479 53.050 -0.055 0.000 0.969 64 N CB 0.515 38.977 38.487 -0.043 0.000 1.201 64 N HN 0.679 nan 8.380 nan 0.000 0.523 65 H N 1.475 120.495 119.070 -0.083 0.000 2.518 65 H HA -0.049 4.508 4.556 0.003 0.000 0.294 65 H C 0.218 175.507 175.328 -0.065 0.000 1.083 65 H CA 1.515 57.519 56.048 -0.074 0.000 1.264 65 H CB 0.287 30.014 29.762 -0.057 0.000 1.370 65 H HN 0.531 nan 8.280 nan 0.000 0.560 66 A N 0.462 123.332 122.820 0.085 0.000 2.630 66 A HA 0.196 4.517 4.320 0.002 0.000 0.290 66 A C 0.379 177.937 177.584 -0.044 0.000 1.267 66 A CA 0.355 52.409 52.037 0.028 0.000 0.950 66 A CB 0.067 19.076 19.000 0.016 0.000 1.144 66 A HN 0.294 nan 8.150 nan 0.000 0.527 67 E N -0.585 119.577 120.200 -0.063 0.000 2.230 67 E HA -0.183 4.168 4.350 0.002 0.000 0.206 67 E C -1.080 175.408 176.600 -0.187 0.000 1.309 67 E CA 0.588 56.928 56.400 -0.101 0.000 0.697 67 E CB -2.190 27.467 29.700 -0.071 0.000 1.146 67 E HN 0.588 nan 8.360 nan 0.000 0.363 68 L N 1.554 122.634 121.223 -0.239 0.000 2.324 68 L HA 0.422 4.763 4.340 0.002 0.000 0.274 68 L C 0.102 176.820 176.870 -0.254 0.000 1.012 68 L CA -0.807 53.754 54.840 -0.466 0.000 0.859 68 L CB 1.716 43.435 42.059 -0.565 0.000 1.224 68 L HN 0.031 nan 8.230 nan 0.000 0.429 69 S N 2.060 117.668 115.700 -0.153 0.000 2.586 69 S HA 0.655 5.127 4.470 0.002 0.000 0.274 69 S C -0.140 174.516 174.600 0.094 0.000 1.281 69 S CA -0.532 57.662 58.200 -0.010 0.000 1.035 69 S CB 2.165 65.375 63.200 0.017 0.000 0.962 69 S HN 0.287 nan 8.310 nan 0.000 0.512 70 V N 2.674 122.644 119.914 0.094 0.000 2.612 70 V HA 0.326 4.447 4.120 0.002 0.000 0.301 70 V C -0.451 175.723 176.094 0.134 0.000 1.059 70 V CA -0.741 61.642 62.300 0.138 0.000 0.886 70 V CB 2.150 34.032 31.823 0.099 0.000 1.007 70 V HN 0.929 nan 8.190 nan 0.000 0.426 71 T N 6.729 121.359 114.554 0.127 0.000 2.762 71 T HA 0.542 4.893 4.350 0.002 0.000 0.303 71 T C -0.138 174.720 174.700 0.264 0.000 0.977 71 T CA -0.160 62.043 62.100 0.171 0.000 0.961 71 T CB 0.146 69.107 68.868 0.156 0.000 0.944 71 T HN 0.332 nan 8.240 nan 0.000 0.481 72 L N 2.824 124.219 121.223 0.286 0.000 2.292 72 L HA 0.638 4.979 4.340 0.002 0.000 0.284 72 L C 0.571 177.640 176.870 0.332 0.000 1.065 72 L CA -0.954 54.083 54.840 0.328 0.000 0.806 72 L CB 0.924 43.136 42.059 0.254 0.000 1.175 72 L HN 0.595 nan 8.230 nan 0.000 0.431 73 A N 5.851 128.884 122.820 0.354 0.000 2.260 73 A HA 0.707 5.028 4.320 0.002 0.000 0.314 73 A C -0.538 177.174 177.584 0.214 0.000 1.257 73 A CA -0.464 51.693 52.037 0.200 0.000 0.871 73 A CB 0.377 19.379 19.000 0.004 0.000 1.166 73 A HN 0.661 nan 8.150 nan 0.000 0.522 74 L N 2.243 123.594 121.223 0.212 0.000 2.317 74 L HA 0.358 4.699 4.340 0.002 0.000 0.281 74 L C -0.140 176.912 176.870 0.304 0.000 1.024 74 L CA -0.916 54.056 54.840 0.220 0.000 0.810 74 L CB 1.674 43.807 42.059 0.122 0.000 1.240 74 L HN 0.644 nan 8.230 nan 0.000 0.427 75 D N 1.899 122.475 120.400 0.293 0.000 2.339 75 D HA 0.003 4.644 4.640 0.002 0.000 0.256 75 D C 0.777 177.091 176.300 0.024 0.000 1.214 75 D CA 0.135 54.227 54.000 0.153 0.000 0.877 75 D CB 2.116 43.017 40.800 0.167 0.000 1.111 75 D HN 0.308 nan 8.370 nan 0.000 0.478 76 V N 4.048 123.908 119.914 -0.090 0.000 2.867 76 V HA -0.216 3.906 4.120 0.002 0.000 0.260 76 V C 2.140 178.219 176.094 -0.025 0.000 1.099 76 V CA 2.585 64.852 62.300 -0.055 0.000 1.122 76 V CB -0.363 31.408 31.823 -0.087 0.000 0.708 76 V HN 0.781 nan 8.190 nan 0.000 0.490 77 T N -1.701 112.831 114.554 -0.036 0.000 3.081 77 T HA 0.016 4.368 4.350 0.002 0.000 0.255 77 T C 1.147 175.917 174.700 0.118 0.000 1.113 77 T CA 0.855 62.964 62.100 0.014 0.000 1.082 77 T CB -0.215 68.634 68.868 -0.032 0.000 0.939 77 T HN 0.680 nan 8.240 nan 0.000 0.506 78 N N 0.323 119.113 118.700 0.150 0.000 2.036 78 N HA 0.350 5.092 4.740 0.002 0.000 0.228 78 N C 1.041 176.644 175.510 0.155 0.000 1.368 78 N CA 0.387 53.608 53.050 0.286 0.000 0.846 78 N CB 0.102 38.750 38.487 0.269 0.000 1.145 78 N HN 0.455 nan 8.380 nan 0.000 0.502 79 A N -0.814 122.058 122.820 0.087 0.000 3.132 79 A HA -0.283 4.038 4.320 0.002 0.000 0.266 79 A C -0.192 177.405 177.584 0.022 0.000 1.216 79 A CA 1.107 53.148 52.037 0.006 0.000 0.985 79 A CB -2.808 16.128 19.000 -0.107 0.000 1.102 79 A HN 0.583 nan 8.150 nan 0.000 0.833 80 Y N -0.587 119.697 120.300 -0.026 0.000 2.307 80 Y HA 0.467 5.019 4.550 0.002 0.000 0.324 80 Y C 0.741 176.688 175.900 0.078 0.000 1.238 80 Y CA 0.217 58.304 58.100 -0.021 0.000 1.280 80 Y CB 1.106 39.537 38.460 -0.048 0.000 1.248 80 Y HN 0.245 nan 8.280 nan 0.000 0.508 81 V N 6.195 126.052 119.914 -0.095 0.000 2.521 81 V HA 0.013 4.134 4.120 0.002 0.000 0.286 81 V C 0.756 177.119 176.094 0.448 0.000 1.034 81 V CA 0.406 62.810 62.300 0.174 0.000 1.045 81 V CB 0.536 32.455 31.823 0.160 0.000 0.974 81 V HN 0.823 nan 8.190 nan 0.000 0.480 82 V N 1.872 122.058 119.914 0.453 0.000 3.263 82 V HA 0.735 4.857 4.120 0.002 0.000 0.248 82 V C 0.777 177.187 176.094 0.527 0.000 1.145 82 V CA 1.043 63.652 62.300 0.514 0.000 1.107 82 V CB -0.014 32.042 31.823 0.388 0.000 0.797 82 V HN 1.069 nan 8.190 nan 0.000 0.467 83 G N -0.334 108.708 108.800 0.403 0.000 2.342 83 G HA2 0.540 4.502 3.960 0.002 0.000 0.297 83 G HA3 0.540 4.502 3.960 0.002 0.000 0.297 83 G C -1.809 173.299 174.900 0.347 0.000 1.313 83 G CA -0.153 45.082 45.100 0.224 0.000 0.830 83 G HN 1.084 nan 8.290 nan 0.000 0.506 84 Y N -1.167 119.120 120.300 -0.022 0.000 2.609 84 Y HA 0.871 5.422 4.550 0.002 0.000 0.336 84 Y C -0.817 174.802 175.900 -0.469 0.000 1.129 84 Y CA -1.582 56.487 58.100 -0.052 0.000 1.040 84 Y CB 1.589 40.092 38.460 0.071 0.000 1.310 84 Y HN 0.726 nan 8.280 nan 0.000 0.460 85 R N 2.434 122.451 120.500 -0.805 0.000 2.562 85 R HA 0.910 5.251 4.340 0.002 0.000 0.298 85 R C -1.780 174.314 176.300 -0.344 0.000 0.961 85 R CA -0.804 54.717 56.100 -0.964 0.000 0.881 85 R CB 1.522 30.944 30.300 -1.464 0.000 1.159 85 R HN 1.124 nan 8.270 nan 0.000 0.450 86 A N 3.135 125.792 122.820 -0.272 0.000 2.385 86 A HA 0.614 4.935 4.320 0.002 0.000 0.290 86 A C 0.412 177.886 177.584 -0.184 0.000 1.094 86 A CA 0.038 52.019 52.037 -0.093 0.000 0.729 86 A CB 1.315 20.338 19.000 0.038 0.000 1.194 86 A HN 1.083 nan 8.150 nan 0.000 0.442 87 G N 2.330 111.042 108.800 -0.147 0.000 2.601 87 G HA2 -0.313 3.648 3.960 0.002 0.000 0.306 87 G HA3 -0.313 3.648 3.960 0.002 0.000 0.306 87 G C 0.385 175.223 174.900 -0.103 0.000 1.172 87 G CA 0.609 45.628 45.100 -0.136 0.000 0.966 87 G HN 0.966 nan 8.290 nan 0.000 0.542 88 N N 1.715 120.351 118.700 -0.107 0.000 2.401 88 N HA 0.441 5.182 4.740 0.002 0.000 0.264 88 N C -0.643 174.801 175.510 -0.111 0.000 1.238 88 N CA 0.532 53.529 53.050 -0.088 0.000 0.889 88 N CB 1.008 39.461 38.487 -0.056 0.000 1.196 88 N HN 0.393 nan 8.380 nan 0.000 0.511 89 S N 0.055 115.657 115.700 -0.163 0.000 2.569 89 S HA 0.784 5.256 4.470 0.002 0.000 0.280 89 S C -0.897 173.446 174.600 -0.429 0.000 1.111 89 S CA -0.651 57.412 58.200 -0.229 0.000 0.887 89 S CB 2.636 65.754 63.200 -0.137 0.000 1.095 89 S HN 0.251 nan 8.310 nan 0.000 0.476 90 A N 1.661 124.140 122.820 -0.569 0.000 2.371 90 A HA 0.817 5.138 4.320 0.002 0.000 0.311 90 A C -1.988 174.985 177.584 -1.017 0.000 1.068 90 A CA -0.525 51.058 52.037 -0.757 0.000 0.744 90 A CB 0.725 19.492 19.000 -0.389 0.000 1.239 90 A HN 0.728 nan 8.150 nan 0.000 0.435 91 Y N 1.001 120.699 120.300 -1.004 0.000 2.338 91 Y HA 0.622 5.173 4.550 0.002 0.000 0.333 91 Y C -0.782 174.621 175.900 -0.828 0.000 0.968 91 Y CA -0.392 57.212 58.100 -0.826 0.000 1.123 91 Y CB 1.766 39.861 38.460 -0.609 0.000 1.165 91 Y HN 0.601 nan 8.280 nan 0.000 0.452 92 F N 2.082 121.915 119.950 -0.196 0.000 2.538 92 F HA 0.567 5.095 4.527 0.002 0.000 0.325 92 F C -0.533 175.239 175.800 -0.045 0.000 1.066 92 F CA -1.278 56.669 58.000 -0.088 0.000 0.946 92 F CB 1.007 39.975 39.000 -0.053 0.000 1.199 92 F HN 0.225 nan 8.300 nan 0.000 0.473 93 F N 0.160 120.321 119.950 0.351 0.000 2.429 93 F HA 0.165 4.694 4.527 0.002 0.000 0.348 93 F C 0.777 176.683 175.800 0.175 0.000 1.109 93 F CA -0.510 57.626 58.000 0.227 0.000 1.232 93 F CB 0.103 39.191 39.000 0.147 0.000 1.157 93 F HN 0.446 nan 8.300 nan 0.000 0.564 94 H N 4.043 123.255 119.070 0.237 0.000 3.216 94 H HA 0.059 4.616 4.556 0.002 0.000 0.283 94 H C -2.236 173.172 175.328 0.134 0.000 0.921 94 H CA -1.140 54.992 56.048 0.140 0.000 1.419 94 H CB 0.212 30.037 29.762 0.105 0.000 1.460 94 H HN 0.214 nan 8.280 nan 0.000 0.553 95 P HA -0.059 nan 4.420 nan 0.000 0.260 95 P C 0.156 177.456 177.300 -0.000 0.000 1.207 95 P CA 0.394 63.446 63.100 -0.080 0.000 0.780 95 P CB 0.517 32.120 31.700 -0.162 0.000 0.789 96 D N 3.100 123.553 120.400 0.090 0.000 2.178 96 D HA -0.153 4.488 4.640 0.002 0.000 0.201 96 D C 0.462 176.801 176.300 0.066 0.000 0.980 96 D CA 0.956 55.022 54.000 0.109 0.000 0.842 96 D CB 0.106 40.945 40.800 0.065 0.000 0.948 96 D HN 0.288 nan 8.370 nan 0.000 0.472 97 N N -0.109 118.611 118.700 0.032 0.000 2.258 97 N HA 0.011 4.753 4.740 0.002 0.000 0.299 97 N C 0.337 175.846 175.510 -0.001 0.000 1.047 97 N CA -0.417 52.644 53.050 0.018 0.000 0.814 97 N CB 1.720 40.215 38.487 0.013 0.000 1.413 97 N HN 0.028 nan 8.380 nan 0.000 0.478 98 Q N 1.913 121.712 119.800 -0.002 0.000 2.197 98 Q HA -0.182 4.160 4.340 0.002 0.000 0.207 98 Q C 0.778 176.771 176.000 -0.013 0.000 0.984 98 Q CA 1.907 57.702 55.803 -0.013 0.000 0.869 98 Q CB 0.221 28.957 28.738 -0.004 0.000 0.906 98 Q HN 0.718 nan 8.270 nan 0.000 0.426 99 E N 0.061 120.258 120.200 -0.006 0.000 2.106 99 E HA -0.170 4.182 4.350 0.002 0.000 0.192 99 E C 1.582 178.182 176.600 -0.000 0.000 0.984 99 E CA 1.049 57.446 56.400 -0.005 0.000 0.806 99 E CB 0.049 29.744 29.700 -0.009 0.000 0.750 99 E HN 0.413 nan 8.360 nan 0.000 0.458 100 D N 0.688 121.090 120.400 0.004 0.000 2.178 100 D HA -0.110 4.531 4.640 0.002 0.000 0.201 100 D C 1.882 178.192 176.300 0.016 0.000 0.980 100 D CA 1.046 55.063 54.000 0.027 0.000 0.842 100 D CB -0.142 40.683 40.800 0.041 0.000 0.948 100 D HN 0.159 nan 8.370 nan 0.000 0.472 101 A N 1.270 124.074 122.820 -0.027 0.000 1.902 101 A HA -0.208 4.113 4.320 0.002 0.000 0.217 101 A C 2.111 179.672 177.584 -0.039 0.000 1.181 101 A CA 1.531 53.524 52.037 -0.073 0.000 0.623 101 A CB -0.475 18.472 19.000 -0.089 0.000 0.818 101 A HN 0.119 nan 8.150 nan 0.000 0.443 102 E N 0.518 120.723 120.200 0.007 0.000 2.160 102 E HA -0.193 4.158 4.350 0.002 0.000 0.195 102 E C 2.045 178.738 176.600 0.155 0.000 0.991 102 E CA 1.445 57.886 56.400 0.068 0.000 0.810 102 E CB -0.283 29.450 29.700 0.055 0.000 0.742 102 E HN 0.498 nan 8.360 nan 0.000 0.466 103 A N 1.123 124.003 122.820 0.100 0.000 1.874 103 A HA -0.027 4.294 4.320 0.002 0.000 0.214 103 A C 2.390 180.116 177.584 0.237 0.000 1.189 103 A CA 0.914 53.044 52.037 0.154 0.000 0.615 103 A CB -0.613 18.488 19.000 0.168 0.000 0.830 103 A HN 0.277 nan 8.150 nan 0.000 0.443 104 I N 1.075 121.671 120.570 0.043 0.000 2.248 104 I HA -0.277 3.895 4.170 0.002 0.000 0.248 104 I C 2.440 178.334 176.117 -0.371 0.000 1.107 104 I CA 1.856 62.975 61.300 -0.301 0.000 1.373 104 I CB -0.700 37.019 38.000 -0.470 0.000 1.055 104 I HN 0.493 nan 8.210 nan 0.000 0.418 105 T N -2.649 111.792 114.554 -0.188 0.000 3.077 105 T HA -0.167 4.184 4.350 0.002 0.000 0.269 105 T C 1.226 175.718 174.700 -0.346 0.000 1.146 105 T CA 1.015 62.956 62.100 -0.265 0.000 1.091 105 T CB -0.594 68.138 68.868 -0.226 0.000 0.892 105 T HN 0.514 nan 8.240 nan 0.000 0.533 106 H N -0.811 118.119 119.070 -0.232 0.000 2.594 106 H HA 0.359 4.916 4.556 0.002 0.000 0.279 106 H C 0.802 176.065 175.328 -0.109 0.000 1.042 106 H CA -0.639 55.286 56.048 -0.205 0.000 1.177 106 H CB 0.376 30.233 29.762 0.157 0.000 1.524 106 H HN 0.212 nan 8.280 nan 0.000 0.537 107 L N 0.068 121.192 121.223 -0.166 0.000 2.467 107 L HA 0.072 4.414 4.340 0.002 0.000 0.193 107 L C 0.481 177.186 176.870 -0.275 0.000 1.324 107 L CA 0.804 55.439 54.840 -0.342 0.000 2.976 107 L CB -0.542 41.139 42.059 -0.631 0.000 2.863 107 L HN -0.002 nan 8.230 nan 0.000 1.094 108 F N 0.484 120.504 119.950 0.116 0.000 2.651 108 F HA 0.088 4.616 4.527 0.002 0.000 0.369 108 F C 1.776 177.572 175.800 -0.008 0.000 1.187 108 F CA 0.161 58.200 58.000 0.064 0.000 1.335 108 F CB -1.693 37.330 39.000 0.039 0.000 1.707 108 F HN 0.317 nan 8.300 nan 0.000 0.637 109 T N -3.023 111.534 114.554 0.005 0.000 2.788 109 T HA -0.246 4.106 4.350 0.002 0.000 0.268 109 T C 1.681 176.366 174.700 -0.025 0.000 1.044 109 T CA 1.415 63.450 62.100 -0.109 0.000 1.139 109 T CB -0.316 68.346 68.868 -0.344 0.000 0.867 109 T HN 0.558 nan 8.240 nan 0.000 0.454 110 D N 2.519 122.943 120.400 0.040 0.000 2.350 110 D HA -0.069 4.572 4.640 0.002 0.000 0.216 110 D C 1.121 177.436 176.300 0.026 0.000 0.968 110 D CA 0.540 54.567 54.000 0.045 0.000 0.894 110 D CB -0.834 40.011 40.800 0.075 0.000 0.909 110 D HN 0.559 nan 8.370 nan 0.000 0.520 111 V N -1.587 118.345 119.914 0.030 0.000 2.811 111 V HA 0.043 4.164 4.120 0.002 0.000 0.302 111 V C 1.279 177.343 176.094 -0.050 0.000 1.063 111 V CA -0.460 61.831 62.300 -0.016 0.000 1.088 111 V CB 1.285 33.082 31.823 -0.043 0.000 0.982 111 V HN -0.217 nan 8.190 nan 0.000 0.485 112 Q N 2.557 122.319 119.800 -0.062 0.000 2.016 112 Q HA 0.054 4.396 4.340 0.002 0.000 0.200 112 Q C 0.351 176.277 176.000 -0.122 0.000 0.978 112 Q CA 1.936 57.694 55.803 -0.075 0.000 0.833 112 Q CB -0.290 28.413 28.738 -0.058 0.000 0.895 112 Q HN 0.961 nan 8.270 nan 0.000 0.427 113 N N 0.463 119.077 118.700 -0.144 0.000 2.430 113 N HA 0.360 5.101 4.740 0.002 0.000 0.292 113 N C -1.057 174.248 175.510 -0.342 0.000 1.051 113 N CA -0.451 52.443 53.050 -0.259 0.000 0.917 113 N CB 1.489 39.907 38.487 -0.114 0.000 1.164 113 N HN -0.010 nan 8.380 nan 0.000 0.484 114 R N 2.142 122.326 120.500 -0.527 0.000 2.532 114 R HA 0.416 4.758 4.340 0.002 0.000 0.297 114 R C -1.515 174.430 176.300 -0.592 0.000 0.984 114 R CA -0.474 55.399 56.100 -0.379 0.000 0.884 114 R CB 0.622 30.834 30.300 -0.147 0.000 1.182 114 R HN 0.547 nan 8.270 nan 0.000 0.442 115 Y N 0.544 120.615 120.300 -0.381 0.000 2.633 115 Y HA 0.557 5.108 4.550 0.002 0.000 0.339 115 Y C -0.117 175.642 175.900 -0.236 0.000 1.045 115 Y CA -0.814 57.083 58.100 -0.338 0.000 1.098 115 Y CB 2.844 41.014 38.460 -0.482 0.000 1.296 115 Y HN 0.405 nan 8.280 nan 0.000 0.494 116 T N 1.918 116.444 114.554 -0.046 0.000 3.109 116 T HA 0.427 4.779 4.350 0.002 0.000 0.311 116 T C -1.156 173.493 174.700 -0.085 0.000 1.011 116 T CA -0.793 61.268 62.100 -0.066 0.000 1.026 116 T CB 0.296 69.168 68.868 0.007 0.000 1.047 116 T HN 0.196 nan 8.240 nan 0.000 0.448 117 F N 1.471 121.422 119.950 0.003 0.000 2.450 117 F HA 0.477 5.005 4.527 0.002 0.000 0.339 117 F C 1.662 177.402 175.800 -0.100 0.000 1.146 117 F CA -0.860 57.004 58.000 -0.227 0.000 1.267 117 F CB 0.468 38.871 39.000 -0.995 0.000 1.178 117 F HN 0.716 nan 8.300 nan 0.000 0.585 118 A N 2.766 125.684 122.820 0.164 0.000 1.968 118 A HA 0.025 4.347 4.320 0.002 0.000 0.217 118 A C 0.633 178.254 177.584 0.061 0.000 1.169 118 A CA 0.522 52.646 52.037 0.145 0.000 0.638 118 A CB -1.073 18.035 19.000 0.179 0.000 0.812 118 A HN 0.574 nan 8.150 nan 0.000 0.446 119 F N -1.498 118.590 119.950 0.230 0.000 2.370 119 F HA 0.697 5.225 4.527 0.002 0.000 0.319 119 F C 0.776 176.746 175.800 0.284 0.000 1.129 119 F CA -1.222 56.879 58.000 0.168 0.000 1.109 119 F CB -0.066 39.006 39.000 0.120 0.000 1.262 119 F HN 0.065 nan 8.300 nan 0.000 0.534 120 G N -0.427 108.604 108.800 0.385 0.000 2.531 120 G HA2 0.423 4.384 3.960 0.002 0.000 0.281 120 G HA3 0.423 4.384 3.960 0.002 0.000 0.281 120 G C 0.561 175.538 174.900 0.129 0.000 1.382 120 G CA -0.707 44.549 45.100 0.261 0.000 1.045 120 G HN 1.083 nan 8.290 nan 0.000 0.533 121 G N -0.366 108.254 108.800 -0.300 0.000 3.088 121 G HA2 0.055 4.017 3.960 0.002 0.000 0.217 121 G HA3 0.055 4.017 3.960 0.002 0.000 0.217 121 G C 0.601 175.221 174.900 -0.466 0.000 1.159 121 G CA -0.238 44.310 45.100 -0.920 0.000 0.760 121 G HN 0.707 nan 8.290 nan 0.000 0.550 122 N N 0.341 118.869 118.700 -0.287 0.000 2.483 122 N HA -0.039 4.703 4.740 0.002 0.000 0.264 122 N C 0.632 176.085 175.510 -0.094 0.000 1.197 122 N CA -0.346 52.562 53.050 -0.237 0.000 0.927 122 N CB 1.051 39.460 38.487 -0.130 0.000 1.065 122 N HN 0.060 nan 8.380 nan 0.000 0.461 123 Y N 1.363 121.666 120.300 0.005 0.000 2.062 123 Y HA -0.275 4.276 4.550 0.002 0.000 0.276 123 Y C 1.892 177.790 175.900 -0.003 0.000 1.189 123 Y CA 1.757 59.870 58.100 0.021 0.000 1.130 123 Y CB -0.571 37.915 38.460 0.043 0.000 0.959 123 Y HN 0.580 nan 8.280 nan 0.000 0.499 124 D N -0.576 119.921 120.400 0.162 0.000 2.172 124 D HA -0.225 4.416 4.640 0.002 0.000 0.196 124 D C 2.277 178.601 176.300 0.041 0.000 0.999 124 D CA 1.712 55.760 54.000 0.080 0.000 0.856 124 D CB -0.172 40.661 40.800 0.054 0.000 0.934 124 D HN 0.218 nan 8.370 nan 0.000 0.453 125 R N 0.575 121.092 120.500 0.029 0.000 2.055 125 R HA -0.047 4.295 4.340 0.002 0.000 0.226 125 R C 2.320 178.583 176.300 -0.062 0.000 1.135 125 R CA 0.655 56.753 56.100 -0.003 0.000 0.959 125 R CB -0.814 29.508 30.300 0.037 0.000 0.854 125 R HN 0.013 nan 8.270 nan 0.000 0.431 126 L N 1.351 122.551 121.223 -0.039 0.000 2.081 126 L HA -0.148 4.194 4.340 0.002 0.000 0.212 126 L C 2.096 178.948 176.870 -0.029 0.000 1.080 126 L CA 1.884 56.690 54.840 -0.057 0.000 0.754 126 L CB -0.717 41.379 42.059 0.060 0.000 0.893 126 L HN 0.318 nan 8.230 nan 0.000 0.433 127 E N -1.031 119.182 120.200 0.021 0.000 2.077 127 E HA -0.250 4.102 4.350 0.002 0.000 0.193 127 E C 2.199 178.787 176.600 -0.020 0.000 0.989 127 E CA 1.086 57.492 56.400 0.011 0.000 0.800 127 E CB -0.140 29.575 29.700 0.025 0.000 0.746 127 E HN 0.607 nan 8.360 nan 0.000 0.452 128 Q N 0.362 120.144 119.800 -0.030 0.000 2.084 128 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 128 Q C 2.368 178.330 176.000 -0.064 0.000 0.978 128 Q CA 0.985 56.765 55.803 -0.038 0.000 0.844 128 Q CB -0.062 28.657 28.738 -0.032 0.000 0.898 128 Q HN 0.314 nan 8.270 nan 0.000 0.426 129 L N -0.171 120.982 121.223 -0.116 0.000 2.093 129 L HA -0.125 4.216 4.340 0.002 0.000 0.208 129 L C 2.318 179.128 176.870 -0.101 0.000 1.085 129 L CA 0.987 55.734 54.840 -0.156 0.000 0.755 129 L CB -0.429 41.432 42.059 -0.330 0.000 0.904 129 L HN 0.174 nan 8.230 nan 0.000 0.435 130 A N -0.403 122.370 122.820 -0.077 0.000 2.132 130 A HA 0.246 4.567 4.320 0.002 0.000 0.213 130 A C 1.711 179.277 177.584 -0.031 0.000 1.154 130 A CA 0.670 52.679 52.037 -0.045 0.000 0.753 130 A CB -0.452 18.532 19.000 -0.027 0.000 0.826 130 A HN 0.482 nan 8.150 nan 0.000 0.469 131 G N -0.433 108.349 108.800 -0.030 0.000 2.295 131 G HA2 -0.264 3.697 3.960 0.002 0.000 0.287 131 G HA3 -0.264 3.697 3.960 0.002 0.000 0.287 131 G C -0.194 174.696 174.900 -0.017 0.000 1.055 131 G CA 0.469 45.556 45.100 -0.021 0.000 0.922 131 G HN 0.657 nan 8.290 nan 0.000 0.503 132 N N -0.751 117.940 118.700 -0.016 0.000 2.406 132 N HA 0.407 5.148 4.740 0.002 0.000 0.283 132 N C -0.222 175.278 175.510 -0.015 0.000 1.074 132 N CA -0.966 52.075 53.050 -0.015 0.000 0.916 132 N CB 1.212 39.691 38.487 -0.014 0.000 1.639 132 N HN -0.031 nan 8.380 nan 0.000 0.485 133 L N 2.557 123.767 121.223 -0.021 0.000 2.439 133 L HA 0.333 4.674 4.340 0.002 0.000 0.261 133 L C 2.107 178.949 176.870 -0.047 0.000 1.153 133 L CA 0.240 55.062 54.840 -0.031 0.000 0.808 133 L CB 0.629 42.671 42.059 -0.029 0.000 1.126 133 L HN 0.626 nan 8.230 nan 0.000 0.460 134 R N 0.798 121.249 120.500 -0.082 0.000 2.105 134 R HA -0.133 4.208 4.340 0.002 0.000 0.239 134 R C 0.696 176.950 176.300 -0.077 0.000 1.135 134 R CA 1.224 57.255 56.100 -0.116 0.000 0.967 134 R CB 0.056 30.223 30.300 -0.222 0.000 0.861 134 R HN 0.623 nan 8.270 nan 0.000 0.442 135 E N 0.312 120.475 120.200 -0.062 0.000 2.773 135 E HA -0.023 4.329 4.350 0.002 0.000 0.302 135 E C -0.410 176.172 176.600 -0.030 0.000 1.574 135 E CA 0.464 56.839 56.400 -0.042 0.000 1.775 135 E CB -0.120 29.559 29.700 -0.035 0.000 1.413 135 E HN 0.412 nan 8.360 nan 0.000 0.471 136 N N -0.280 118.403 118.700 -0.029 0.000 2.070 136 N HA 0.140 4.882 4.740 0.002 0.000 0.284 136 N C -0.209 175.289 175.510 -0.019 0.000 1.046 136 N CA -0.377 52.660 53.050 -0.021 0.000 0.730 136 N CB 0.439 38.914 38.487 -0.020 0.000 1.826 136 N HN 0.065 nan 8.380 nan 0.000 0.704 137 I N 2.927 123.484 120.570 -0.022 0.000 2.505 137 I HA 0.042 4.213 4.170 0.002 0.000 0.287 137 I C -0.081 176.028 176.117 -0.014 0.000 1.104 137 I CA 0.367 61.657 61.300 -0.016 0.000 1.387 137 I CB 0.504 38.496 38.000 -0.013 0.000 1.404 137 I HN 0.053 nan 8.210 nan 0.000 0.528 138 E N 6.748 126.942 120.200 -0.010 0.000 2.360 138 E HA 0.356 4.707 4.350 0.002 0.000 0.269 138 E C -0.580 176.018 176.600 -0.004 0.000 1.022 138 E CA -0.273 56.123 56.400 -0.008 0.000 0.887 138 E CB 1.167 30.863 29.700 -0.008 0.000 0.990 138 E HN 0.470 nan 8.360 nan 0.000 0.426 139 L N 1.449 122.670 121.223 -0.004 0.000 2.331 139 L HA 0.766 5.108 4.340 0.002 0.000 0.268 139 L C 0.604 177.470 176.870 -0.007 0.000 1.015 139 L CA -0.494 54.346 54.840 0.000 0.000 0.807 139 L CB 1.629 43.690 42.059 0.003 0.000 1.293 139 L HN 0.810 nan 8.230 nan 0.000 0.451 140 G N 0.308 109.101 108.800 -0.012 0.000 2.361 140 G HA2 -0.169 3.793 3.960 0.002 0.000 0.331 140 G HA3 -0.169 3.793 3.960 0.002 0.000 0.331 140 G C -0.324 174.570 174.900 -0.010 0.000 1.324 140 G CA -0.062 45.020 45.100 -0.030 0.000 0.984 140 G HN 0.596 nan 8.290 nan 0.000 0.586 141 N N -0.455 118.236 118.700 -0.013 0.000 2.120 141 N HA -0.013 4.728 4.740 0.002 0.000 0.188 141 N C 2.447 177.984 175.510 0.044 0.000 1.024 141 N CA 3.186 56.258 53.050 0.036 0.000 0.852 141 N CB -0.470 38.037 38.487 0.033 0.000 1.003 141 N HN 0.962 nan 8.380 nan 0.000 0.424 142 G N 0.535 109.349 108.800 0.023 0.000 2.480 142 G HA2 -0.176 3.786 3.960 0.002 0.000 0.216 142 G HA3 -0.176 3.786 3.960 0.002 0.000 0.216 142 G C -0.628 174.283 174.900 0.018 0.000 1.200 142 G CA 0.752 45.863 45.100 0.018 0.000 0.782 142 G HN 0.360 nan 8.290 nan 0.000 0.554 143 P HA -0.099 nan 4.420 nan 0.000 0.216 143 P C 2.032 179.344 177.300 0.019 0.000 1.153 143 P CA 0.658 63.765 63.100 0.011 0.000 0.858 143 P CB -0.096 31.609 31.700 0.009 0.000 0.789 144 L N 0.301 121.548 121.223 0.040 0.000 2.046 144 L HA -0.171 4.170 4.340 0.002 0.000 0.208 144 L C 2.287 179.187 176.870 0.051 0.000 1.077 144 L CA 1.943 56.819 54.840 0.060 0.000 0.747 144 L CB -1.364 40.765 42.059 0.116 0.000 0.896 144 L HN -0.053 nan 8.230 nan 0.000 0.432 145 E N -0.595 119.637 120.200 0.054 0.000 2.118 145 E HA -0.265 4.086 4.350 0.002 0.000 0.195 145 E C 1.912 178.527 176.600 0.025 0.000 0.992 145 E CA 1.672 58.098 56.400 0.042 0.000 0.804 145 E CB -0.080 29.648 29.700 0.045 0.000 0.741 145 E HN 0.684 nan 8.360 nan 0.000 0.458 146 E N -0.099 120.110 120.200 0.015 0.000 2.158 146 E HA -0.092 4.259 4.350 0.002 0.000 0.191 146 E C 2.007 178.604 176.600 -0.004 0.000 0.982 146 E CA 0.636 57.039 56.400 0.006 0.000 0.823 146 E CB -0.030 29.668 29.700 -0.003 0.000 0.766 146 E HN 0.355 nan 8.360 nan 0.000 0.468 147 A N 1.711 124.519 122.820 -0.020 0.000 1.877 147 A HA -0.172 4.149 4.320 0.002 0.000 0.216 147 A C 2.132 179.663 177.584 -0.088 0.000 1.186 147 A CA 1.003 52.999 52.037 -0.069 0.000 0.620 147 A CB -0.422 18.538 19.000 -0.066 0.000 0.822 147 A HN 0.094 nan 8.150 nan 0.000 0.443 148 I N 0.712 121.257 120.570 -0.041 0.000 2.151 148 I HA -0.227 3.944 4.170 0.002 0.000 0.243 148 I C 2.610 178.736 176.117 0.016 0.000 1.080 148 I CA 1.996 63.278 61.300 -0.032 0.000 1.339 148 I CB -1.819 36.178 38.000 -0.006 0.000 1.039 148 I HN 0.246 nan 8.210 nan 0.000 0.409 149 S N 1.222 116.959 115.700 0.062 0.000 2.359 149 S HA -0.152 4.320 4.470 0.002 0.000 0.224 149 S C 2.278 177.043 174.600 0.275 0.000 1.035 149 S CA 1.422 59.743 58.200 0.202 0.000 1.018 149 S CB -0.525 62.792 63.200 0.196 0.000 0.876 149 S HN 0.573 nan 8.310 nan 0.000 0.448 150 A N 1.635 124.522 122.820 0.112 0.000 1.908 150 A HA -0.049 4.272 4.320 0.002 0.000 0.218 150 A C 2.158 179.755 177.584 0.022 0.000 1.181 150 A CA 1.326 53.403 52.037 0.066 0.000 0.627 150 A CB -0.829 18.145 19.000 -0.043 0.000 0.818 150 A HN 0.459 nan 8.150 nan 0.000 0.445 151 L N -2.392 118.752 121.223 -0.132 0.000 2.093 151 L HA -0.175 4.166 4.340 0.002 0.000 0.208 151 L C 2.573 179.488 176.870 0.074 0.000 1.085 151 L CA 1.678 56.351 54.840 -0.278 0.000 0.755 151 L CB -0.655 41.011 42.059 -0.655 0.000 0.904 151 L HN 0.583 nan 8.230 nan 0.000 0.435 152 Y N 0.162 120.446 120.300 -0.026 0.000 2.092 152 Y HA -0.286 4.265 4.550 0.002 0.000 0.282 152 Y C 2.327 178.168 175.900 -0.099 0.000 1.126 152 Y CA 1.581 59.633 58.100 -0.081 0.000 1.111 152 Y CB -0.531 37.773 38.460 -0.261 0.000 0.987 152 Y HN -0.005 nan 8.280 nan 0.000 0.489 153 Y N -1.125 119.282 120.300 0.179 0.000 2.680 153 Y HA -0.198 4.354 4.550 0.003 0.000 0.303 153 Y C 2.006 177.914 175.900 0.013 0.000 1.166 153 Y CA 1.054 59.194 58.100 0.067 0.000 1.344 153 Y CB -0.971 37.563 38.460 0.123 0.000 1.002 153 Y HN 0.356 nan 8.280 nan 0.000 0.537 154 Y N 0.192 120.494 120.300 0.003 0.000 2.242 154 Y HA -0.207 4.344 4.550 0.002 0.000 0.291 154 Y C 2.136 177.960 175.900 -0.126 0.000 1.137 154 Y CA 1.507 59.560 58.100 -0.078 0.000 1.181 154 Y CB -0.262 38.109 38.460 -0.149 0.000 0.989 154 Y HN -0.067 nan 8.280 nan 0.000 0.527 155 S N -0.927 114.717 115.700 -0.094 0.000 2.607 155 S HA -0.059 4.412 4.470 0.002 0.000 0.224 155 S C 1.480 176.004 174.600 -0.127 0.000 0.969 155 S CA 1.105 59.253 58.200 -0.086 0.000 0.927 155 S CB -0.483 62.710 63.200 -0.012 0.000 0.772 155 S HN 0.733 nan 8.310 nan 0.000 0.533 156 T N -3.756 110.727 114.554 -0.118 0.000 2.964 156 T HA 0.526 4.877 4.350 0.002 0.000 0.250 156 T C 1.350 176.025 174.700 -0.042 0.000 0.982 156 T CA 0.577 62.642 62.100 -0.059 0.000 0.959 156 T CB 0.752 69.618 68.868 -0.002 0.000 1.141 156 T HN 0.395 nan 8.240 nan 0.000 0.494 157 G N 0.170 108.935 108.800 -0.059 0.000 3.246 157 G HA2 0.074 4.035 3.960 0.002 0.000 0.218 157 G HA3 0.074 4.035 3.960 0.002 0.000 0.218 157 G C 1.209 176.094 174.900 -0.025 0.000 0.978 157 G CA 0.185 45.252 45.100 -0.055 0.000 0.825 157 G HN 0.646 nan 8.290 nan 0.000 0.546 158 G N 0.587 109.408 108.800 0.035 0.000 2.440 158 G HA2 0.258 4.220 3.960 0.002 0.000 0.218 158 G HA3 0.258 4.220 3.960 0.002 0.000 0.218 158 G C 1.893 176.822 174.900 0.049 0.000 1.154 158 G CA 3.426 48.557 45.100 0.052 0.000 0.767 158 G HN 1.850 nan 8.290 nan 0.000 0.552 159 T N -0.509 114.072 114.554 0.045 0.000 10.909 159 T HA -0.458 3.893 4.350 0.002 0.000 0.342 159 T C 0.972 175.794 174.700 0.203 0.000 1.535 159 T CA 3.241 65.400 62.100 0.099 0.000 1.971 159 T CB -1.203 nan 68.868 nan 0.000 2.334 159 T HN 1.349 nan 8.240 nan 0.000 0.558 160 Q N 1.052 120.922 119.800 0.116 0.000 2.398 160 Q HA -0.064 4.277 4.340 0.002 0.000 0.355 160 Q C 1.294 177.357 176.000 0.106 0.000 1.334 160 Q CA 0.991 56.847 55.803 0.088 0.000 0.993 160 Q CB -1.666 27.101 28.738 0.048 0.000 1.112 160 Q HN 0.782 nan 8.270 nan 0.000 0.305 161 L N 3.478 124.775 121.223 0.124 0.000 2.030 161 L HA -0.274 4.067 4.340 0.002 0.000 0.222 161 L C -0.521 176.344 176.870 -0.009 0.000 1.082 161 L CA 2.323 57.213 54.840 0.084 0.000 0.785 161 L CB -1.347 40.760 42.059 0.080 0.000 0.895 161 L HN 0.492 nan 8.230 nan 0.000 0.439 162 P HA -0.149 nan 4.420 nan 0.000 0.216 162 P C 1.614 178.894 177.300 -0.033 0.000 1.150 162 P CA 1.619 64.700 63.100 -0.032 0.000 0.843 162 P CB -0.111 31.578 31.700 -0.018 0.000 0.787 163 T N 0.243 114.784 114.554 -0.021 0.000 2.777 163 T HA -0.101 4.250 4.350 0.002 0.000 0.266 163 T C 1.669 176.323 174.700 -0.077 0.000 1.040 163 T CA 0.705 62.786 62.100 -0.033 0.000 1.141 163 T CB -0.909 67.952 68.868 -0.011 0.000 0.868 163 T HN 0.015 nan 8.240 nan 0.000 0.444 164 L N 1.549 122.713 121.223 -0.098 0.000 2.012 164 L HA -0.080 4.261 4.340 0.002 0.000 0.210 164 L C 2.642 179.403 176.870 -0.182 0.000 1.073 164 L CA 2.340 57.033 54.840 -0.246 0.000 0.748 164 L CB -1.444 40.409 42.059 -0.344 0.000 0.891 164 L HN 0.284 nan 8.230 nan 0.000 0.431 165 A N 0.235 123.014 122.820 -0.068 0.000 1.877 165 A HA -0.265 4.056 4.320 0.002 0.000 0.216 165 A C 2.465 180.091 177.584 0.069 0.000 1.186 165 A CA 1.724 53.780 52.037 0.033 0.000 0.620 165 A CB -0.694 18.252 19.000 -0.090 0.000 0.822 165 A HN 0.519 nan 8.150 nan 0.000 0.443 166 R N -0.074 120.427 120.500 0.002 0.000 2.083 166 R HA -0.137 4.205 4.340 0.002 0.000 0.237 166 R C 2.314 178.621 176.300 0.010 0.000 1.137 166 R CA 1.959 58.065 56.100 0.011 0.000 0.951 166 R CB -0.381 29.910 30.300 -0.014 0.000 0.851 166 R HN 0.486 nan 8.270 nan 0.000 0.434 167 S N 0.243 115.904 115.700 -0.066 0.000 2.383 167 S HA -0.146 4.325 4.470 0.002 0.000 0.229 167 S C 1.566 176.114 174.600 -0.087 0.000 1.030 167 S CA 1.346 59.468 58.200 -0.130 0.000 1.002 167 S CB -0.352 62.682 63.200 -0.276 0.000 0.829 167 S HN 0.258 nan 8.310 nan 0.000 0.467 168 F N 1.599 121.537 119.950 -0.020 0.000 2.134 168 F HA 0.019 4.547 4.527 0.002 0.000 0.299 168 F C 2.052 177.897 175.800 0.075 0.000 1.097 168 F CA 0.276 58.303 58.000 0.045 0.000 1.264 168 F CB -0.688 38.410 39.000 0.164 0.000 1.001 168 F HN 0.154 nan 8.300 nan 0.000 0.479 169 I N -0.471 120.275 120.570 0.293 0.000 2.361 169 I HA -0.318 3.853 4.170 0.002 0.000 0.251 169 I C 2.268 178.494 176.117 0.182 0.000 1.133 169 I CA 1.242 62.705 61.300 0.272 0.000 1.413 169 I CB -0.491 37.623 38.000 0.189 0.000 1.073 169 I HN 0.103 nan 8.210 nan 0.000 0.424 170 I N 0.121 120.760 120.570 0.114 0.000 2.163 170 I HA -0.298 3.874 4.170 0.002 0.000 0.240 170 I C 2.724 178.895 176.117 0.090 0.000 1.081 170 I CA 1.259 62.603 61.300 0.075 0.000 1.353 170 I CB -0.502 37.520 38.000 0.037 0.000 1.054 170 I HN 0.325 nan 8.210 nan 0.000 0.407 171 C N 1.033 120.388 119.300 0.092 0.000 2.413 171 C HA -0.154 4.308 4.460 0.002 0.000 0.276 171 C C 2.761 177.804 174.990 0.088 0.000 1.236 171 C CA 0.576 59.650 59.018 0.094 0.000 1.735 171 C CB -0.927 26.868 27.740 0.092 0.000 2.031 171 C HN 0.427 nan 8.230 nan 0.000 0.474 172 I N 0.565 121.185 120.570 0.084 0.000 2.163 172 I HA -0.300 3.871 4.170 0.002 0.000 0.243 172 I C 2.767 178.908 176.117 0.040 0.000 1.085 172 I CA 1.703 62.978 61.300 -0.040 0.000 1.347 172 I CB -0.708 37.197 38.000 -0.158 0.000 1.044 172 I HN 0.498 nan 8.210 nan 0.000 0.408 173 Q N 0.209 120.093 119.800 0.139 0.000 2.020 173 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 173 Q C 2.303 178.369 176.000 0.109 0.000 0.982 173 Q CA 1.517 57.401 55.803 0.135 0.000 0.838 173 Q CB -0.156 28.641 28.738 0.098 0.000 0.899 173 Q HN 0.523 nan 8.270 nan 0.000 0.423 174 M N -0.403 119.265 119.600 0.113 0.000 2.460 174 M HA -0.071 4.411 4.480 0.002 0.000 0.263 174 M C 1.500 177.888 176.300 0.147 0.000 1.071 174 M CA 1.076 56.473 55.300 0.162 0.000 1.096 174 M CB 0.146 32.848 32.600 0.171 0.000 1.408 174 M HN 0.232 nan 8.290 nan 0.000 0.463 175 I N -2.249 118.361 120.570 0.068 0.000 3.632 175 I HA -0.031 4.141 4.170 0.002 0.000 0.246 175 I C 2.172 178.235 176.117 -0.091 0.000 1.125 175 I CA 0.206 61.499 61.300 -0.011 0.000 1.519 175 I CB -0.245 37.786 38.000 0.051 0.000 1.555 175 I HN -0.004 nan 8.210 nan 0.000 0.452 176 S N 1.077 116.721 115.700 -0.093 0.000 2.344 176 S HA -0.153 4.319 4.470 0.002 0.000 0.217 176 S C 1.819 176.334 174.600 -0.141 0.000 1.033 176 S CA 1.381 59.488 58.200 -0.155 0.000 1.017 176 S CB -0.341 62.715 63.200 -0.241 0.000 0.941 176 S HN 0.351 nan 8.310 nan 0.000 0.430 177 E N 1.749 121.931 120.200 -0.030 0.000 2.077 177 E HA -0.079 4.272 4.350 0.002 0.000 0.193 177 E C 2.365 179.056 176.600 0.151 0.000 0.989 177 E CA 1.118 57.577 56.400 0.099 0.000 0.800 177 E CB -0.597 29.224 29.700 0.201 0.000 0.746 177 E HN 0.503 nan 8.360 nan 0.000 0.452 178 A N 1.458 124.333 122.820 0.093 0.000 1.978 178 A HA -0.075 4.246 4.320 0.002 0.000 0.220 178 A C 2.350 179.942 177.584 0.013 0.000 1.170 178 A CA 1.963 54.059 52.037 0.099 0.000 0.636 178 A CB -0.392 18.672 19.000 0.107 0.000 0.810 178 A HN 0.264 nan 8.150 nan 0.000 0.448 179 A N -0.863 121.901 122.820 -0.093 0.000 2.072 179 A HA 0.065 4.386 4.320 0.002 0.000 0.216 179 A C 2.149 179.638 177.584 -0.158 0.000 1.156 179 A CA 0.852 52.799 52.037 -0.151 0.000 0.701 179 A CB -0.242 18.629 19.000 -0.215 0.000 0.816 179 A HN 0.527 nan 8.150 nan 0.000 0.458 180 R N -1.686 118.669 120.500 -0.240 0.000 2.100 180 R HA 0.150 4.492 4.340 0.002 0.000 0.220 180 R C -0.691 175.277 176.300 -0.554 0.000 1.091 180 R CA 0.613 56.392 56.100 -0.535 0.000 0.986 180 R CB 0.021 29.664 30.300 -1.097 0.000 0.888 180 R HN 0.494 nan 8.270 nan 0.000 0.444 181 F N -0.665 119.301 119.950 0.027 0.000 2.540 181 F HA 0.259 4.787 4.527 0.002 0.000 0.317 181 F C 0.889 176.758 175.800 0.115 0.000 1.104 181 F CA -1.062 57.005 58.000 0.110 0.000 0.913 181 F CB 1.982 41.072 39.000 0.151 0.000 1.170 181 F HN -0.369 nan 8.300 nan 0.000 0.450 182 Q N 0.919 120.902 119.800 0.305 0.000 2.084 182 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 182 Q C 1.807 177.949 176.000 0.237 0.000 0.978 182 Q CA 1.691 57.621 55.803 0.212 0.000 0.844 182 Q CB -0.349 28.493 28.738 0.175 0.000 0.898 182 Q HN 0.769 nan 8.270 nan 0.000 0.426 183 Y N 0.612 121.016 120.300 0.173 0.000 2.081 183 Y HA -0.292 4.259 4.550 0.002 0.000 0.280 183 Y C 1.742 177.698 175.900 0.094 0.000 1.163 183 Y CA 1.879 60.048 58.100 0.115 0.000 1.135 183 Y CB -0.117 38.396 38.460 0.087 0.000 0.970 183 Y HN 0.080 nan 8.280 nan 0.000 0.498 184 I N 0.058 120.818 120.570 0.317 0.000 2.315 184 I HA -0.273 3.899 4.170 0.002 0.000 0.248 184 I C 2.503 178.701 176.117 0.134 0.000 1.117 184 I CA 1.734 63.152 61.300 0.196 0.000 1.404 184 I CB -0.570 37.569 38.000 0.230 0.000 1.071 184 I HN 0.385 nan 8.210 nan 0.000 0.419 185 E N 1.497 121.796 120.200 0.165 0.000 2.058 185 E HA -0.222 4.130 4.350 0.002 0.000 0.194 185 E C 2.279 178.961 176.600 0.135 0.000 0.997 185 E CA 1.607 58.113 56.400 0.178 0.000 0.801 185 E CB -0.249 29.532 29.700 0.135 0.000 0.746 185 E HN 0.493 nan 8.360 nan 0.000 0.450 186 G N 0.910 109.737 108.800 0.046 0.000 2.418 186 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 186 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 186 G C 1.456 176.311 174.900 -0.075 0.000 1.158 186 G CA 0.654 45.739 45.100 -0.024 0.000 0.771 186 G HN 0.214 nan 8.290 nan 0.000 0.545 187 E N 0.147 120.277 120.200 -0.118 0.000 2.085 187 E HA -0.101 4.251 4.350 0.002 0.000 0.194 187 E C 2.651 179.211 176.600 -0.067 0.000 0.994 187 E CA 0.850 57.183 56.400 -0.112 0.000 0.801 187 E CB -0.235 29.402 29.700 -0.104 0.000 0.743 187 E HN 0.328 nan 8.360 nan 0.000 0.453 188 M N -0.118 119.455 119.600 -0.046 0.000 2.156 188 M HA -0.066 4.416 4.480 0.002 0.000 0.264 188 M C 2.293 178.435 176.300 -0.263 0.000 1.067 188 M CA 1.074 56.293 55.300 -0.135 0.000 1.131 188 M CB -0.990 31.555 32.600 -0.091 0.000 1.368 188 M HN 0.034 nan 8.290 nan 0.000 0.416 189 R N -0.188 120.208 120.500 -0.173 0.000 2.083 189 R HA -0.156 4.185 4.340 0.002 0.000 0.237 189 R C 2.309 178.522 176.300 -0.145 0.000 1.137 189 R CA 2.162 58.172 56.100 -0.150 0.000 0.951 189 R CB -0.450 29.855 30.300 0.007 0.000 0.851 189 R HN 0.328 nan 8.270 nan 0.000 0.434 190 T N -0.093 114.397 114.554 -0.105 0.000 2.788 190 T HA -0.095 4.256 4.350 0.002 0.000 0.268 190 T C 1.828 176.494 174.700 -0.057 0.000 1.044 190 T CA 1.399 63.444 62.100 -0.092 0.000 1.139 190 T CB -0.077 68.790 68.868 -0.003 0.000 0.867 190 T HN 0.359 nan 8.240 nan 0.000 0.454 191 R N 0.014 120.485 120.500 -0.048 0.000 2.081 191 R HA 0.041 4.382 4.340 0.002 0.000 0.235 191 R C 2.471 178.742 176.300 -0.049 0.000 1.131 191 R CA 1.659 57.749 56.100 -0.016 0.000 0.960 191 R CB -0.380 29.893 30.300 -0.045 0.000 0.856 191 R HN 0.463 nan 8.270 nan 0.000 0.436 192 I N 0.162 120.656 120.570 -0.127 0.000 2.252 192 I HA -0.228 3.944 4.170 0.002 0.000 0.245 192 I C 2.503 178.544 176.117 -0.128 0.000 1.102 192 I CA 0.920 62.147 61.300 -0.121 0.000 1.385 192 I CB -0.212 37.686 38.000 -0.170 0.000 1.064 192 I HN 0.036 nan 8.210 nan 0.000 0.414 193 R N 0.944 121.312 120.500 -0.220 0.000 2.170 193 R HA -0.204 4.137 4.340 0.002 0.000 0.242 193 R C 1.149 177.155 176.300 -0.491 0.000 1.145 193 R CA 1.896 57.759 56.100 -0.396 0.000 0.984 193 R CB -0.366 29.584 30.300 -0.583 0.000 0.869 193 R HN 0.388 nan 8.270 nan 0.000 0.455 194 Y N -1.042 119.242 120.300 -0.027 0.000 2.557 194 Y HA 0.284 4.835 4.550 0.003 0.000 0.247 194 Y C 0.184 176.071 175.900 -0.021 0.000 1.164 194 Y CA -0.443 57.644 58.100 -0.022 0.000 1.218 194 Y CB -0.355 38.091 38.460 -0.023 0.000 1.210 194 Y HN 0.136 nan 8.280 nan 0.000 0.529 195 N N 1.138 119.881 118.700 0.071 0.000 2.727 195 N HA -0.236 4.505 4.740 0.002 0.000 0.249 195 N C -0.371 175.167 175.510 0.047 0.000 1.048 195 N CA 0.439 53.513 53.050 0.041 0.000 0.714 195 N CB -0.352 38.157 38.487 0.038 0.000 0.959 195 N HN 0.334 nan 8.380 nan 0.000 0.544 196 R N 0.028 120.560 120.500 0.054 0.000 2.810 196 R HA 0.640 4.982 4.340 0.002 0.000 0.245 196 R C -0.212 176.097 176.300 0.015 0.000 1.168 196 R CA -0.742 55.380 56.100 0.038 0.000 1.096 196 R CB 1.036 31.367 30.300 0.053 0.000 1.259 196 R HN 0.156 nan 8.270 nan 0.000 0.518 197 R N 0.285 120.789 120.500 0.008 0.000 2.515 197 R HA 0.313 4.654 4.340 0.002 0.000 0.291 197 R C -1.501 174.798 176.300 -0.002 0.000 1.046 197 R CA -0.427 55.673 56.100 -0.000 0.000 0.914 197 R CB 2.153 32.451 30.300 -0.002 0.000 1.191 197 R HN 0.842 nan 8.270 nan 0.000 0.435 198 S N 0.545 116.243 115.700 -0.004 0.000 2.537 198 S HA 0.671 5.142 4.470 0.002 0.000 0.270 198 S C -0.779 173.816 174.600 -0.007 0.000 1.142 198 S CA -1.088 57.108 58.200 -0.006 0.000 0.870 198 S CB 1.964 65.162 63.200 -0.003 0.000 1.112 198 S HN 0.626 nan 8.310 nan 0.000 0.466 199 A N 2.186 125.000 122.820 -0.010 0.000 2.401 199 A HA 0.711 5.032 4.320 0.002 0.000 0.259 199 A C -2.545 175.032 177.584 -0.012 0.000 1.103 199 A CA -1.405 50.624 52.037 -0.014 0.000 0.789 199 A CB -0.879 18.111 19.000 -0.017 0.000 1.035 199 A HN 0.621 nan 8.150 nan 0.000 0.491 200 P HA 0.097 nan 4.420 nan 0.000 0.266 200 P C -0.532 176.764 177.300 -0.006 0.000 1.195 200 P CA -0.007 63.088 63.100 -0.008 0.000 0.768 200 P CB 0.577 32.262 31.700 -0.024 0.000 0.838 201 D N 3.046 123.455 120.400 0.015 0.000 2.387 201 D HA 0.184 4.825 4.640 0.002 0.000 0.255 201 D C -2.040 174.270 176.300 0.016 0.000 1.081 201 D CA -1.933 52.078 54.000 0.018 0.000 0.994 201 D CB 0.443 41.264 40.800 0.034 0.000 1.127 201 D HN 0.026 nan 8.370 nan 0.000 0.513 202 P HA -0.272 nan 4.420 nan 0.000 0.220 202 P C 1.749 179.045 177.300 -0.007 0.000 1.155 202 P CA 2.690 65.790 63.100 -0.001 0.000 0.880 202 P CB -0.045 31.661 31.700 0.010 0.000 0.790 203 S N -1.577 114.137 115.700 0.023 0.000 2.370 203 S HA -0.162 4.310 4.470 0.002 0.000 0.226 203 S C 1.951 176.500 174.600 -0.084 0.000 1.033 203 S CA 1.853 60.044 58.200 -0.013 0.000 1.011 203 S CB -1.725 61.521 63.200 0.075 0.000 0.852 203 S HN -0.012 nan 8.310 nan 0.000 0.457 204 V N 1.827 121.755 119.914 0.024 0.000 2.270 204 V HA -0.088 4.033 4.120 0.002 0.000 0.245 204 V C 2.502 178.535 176.094 -0.102 0.000 1.043 204 V CA 1.655 63.954 62.300 -0.002 0.000 1.014 204 V CB -0.900 30.960 31.823 0.061 0.000 0.645 204 V HN 0.355 nan 8.190 nan 0.000 0.447 205 I N 0.610 121.134 120.570 -0.076 0.000 2.118 205 I HA -0.275 3.896 4.170 0.002 0.000 0.241 205 I C 2.605 178.671 176.117 -0.084 0.000 1.070 205 I CA 2.217 63.463 61.300 -0.091 0.000 1.327 205 I CB -1.045 36.909 38.000 -0.078 0.000 1.034 205 I HN 0.286 nan 8.210 nan 0.000 0.405 206 T N 0.692 115.194 114.554 -0.086 0.000 2.699 206 T HA -0.189 4.162 4.350 0.002 0.000 0.268 206 T C 2.024 176.660 174.700 -0.107 0.000 1.036 206 T CA 1.426 63.474 62.100 -0.086 0.000 1.147 206 T CB -0.455 68.356 68.868 -0.095 0.000 0.862 206 T HN 0.234 nan 8.240 nan 0.000 0.446 207 L N 0.558 121.655 121.223 -0.210 0.000 2.017 207 L HA -0.145 4.196 4.340 0.002 0.000 0.208 207 L C 2.803 179.554 176.870 -0.199 0.000 1.073 207 L CA 1.577 56.211 54.840 -0.343 0.000 0.745 207 L CB -0.556 41.045 42.059 -0.763 0.000 0.894 207 L HN 0.375 nan 8.230 nan 0.000 0.432 208 E N 0.135 120.241 120.200 -0.156 0.000 2.058 208 E HA -0.244 4.107 4.350 0.002 0.000 0.194 208 E C 1.802 178.557 176.600 0.258 0.000 0.997 208 E CA 1.706 58.191 56.400 0.141 0.000 0.801 208 E CB -0.311 29.452 29.700 0.106 0.000 0.746 208 E HN 0.595 nan 8.360 nan 0.000 0.450 209 N N 0.011 118.793 118.700 0.138 0.000 2.381 209 N HA -0.056 4.686 4.740 0.002 0.000 0.182 209 N C 1.094 176.685 175.510 0.134 0.000 1.025 209 N CA 0.619 53.750 53.050 0.135 0.000 0.888 209 N CB 0.168 38.690 38.487 0.059 0.000 0.965 209 N HN -0.061 nan 8.380 nan 0.000 0.438 210 S N -0.760 115.024 115.700 0.141 0.000 2.539 210 S HA 0.024 4.495 4.470 0.002 0.000 0.221 210 S C 0.808 175.544 174.600 0.227 0.000 0.987 210 S CA -0.661 57.609 58.200 0.117 0.000 0.929 210 S CB 0.025 63.244 63.200 0.033 0.000 0.832 210 S HN 0.444 nan 8.310 nan 0.000 0.492 211 W N 3.271 124.696 121.300 0.209 0.000 2.317 211 W HA -0.167 4.494 4.660 0.002 0.000 0.318 211 W C 2.142 178.707 176.519 0.078 0.000 1.227 211 W CA 1.839 59.339 57.345 0.258 0.000 1.269 211 W CB -1.011 28.639 29.460 0.318 0.000 1.155 211 W HN 0.293 nan 8.180 nan 0.000 0.484 212 G N -0.058 108.724 108.800 -0.030 0.000 2.418 212 G HA2 -0.322 3.640 3.960 0.002 0.000 0.217 212 G HA3 -0.322 3.640 3.960 0.002 0.000 0.217 212 G C 1.657 176.412 174.900 -0.243 0.000 1.158 212 G CA 1.136 46.071 45.100 -0.276 0.000 0.771 212 G HN 0.335 nan 8.290 nan 0.000 0.545 213 R N -0.067 120.356 120.500 -0.130 0.000 2.083 213 R HA 0.001 4.342 4.340 0.002 0.000 0.237 213 R C 2.561 178.733 176.300 -0.215 0.000 1.137 213 R CA 1.259 57.269 56.100 -0.150 0.000 0.951 213 R CB -0.366 29.875 30.300 -0.098 0.000 0.851 213 R HN 0.404 nan 8.270 nan 0.000 0.434 214 L N -0.032 121.088 121.223 -0.172 0.000 1.994 214 L HA -0.162 4.180 4.340 0.002 0.000 0.208 214 L C 2.580 179.293 176.870 -0.262 0.000 1.071 214 L CA 1.522 56.251 54.840 -0.184 0.000 0.745 214 L CB -0.496 41.562 42.059 -0.002 0.000 0.892 214 L HN 0.217 nan 8.230 nan 0.000 0.431 215 S N -0.568 114.925 115.700 -0.344 0.000 2.380 215 S HA -0.228 4.244 4.470 0.002 0.000 0.229 215 S C 1.961 176.374 174.600 -0.313 0.000 1.043 215 S CA 2.039 60.008 58.200 -0.386 0.000 1.038 215 S CB -0.470 62.349 63.200 -0.634 0.000 0.872 215 S HN 0.484 nan 8.310 nan 0.000 0.456 216 T N 2.377 116.745 114.554 -0.310 0.000 2.643 216 T HA -0.042 4.309 4.350 0.002 0.000 0.264 216 T C 2.210 176.742 174.700 -0.280 0.000 1.045 216 T CA 1.287 63.227 62.100 -0.267 0.000 1.155 216 T CB -0.717 68.012 68.868 -0.232 0.000 0.863 216 T HN 0.475 nan 8.240 nan 0.000 0.420 217 A N 1.273 123.870 122.820 -0.371 0.000 1.892 217 A HA -0.097 4.224 4.320 0.002 0.000 0.218 217 A C 2.343 179.624 177.584 -0.504 0.000 1.188 217 A CA 1.579 53.287 52.037 -0.549 0.000 0.631 217 A CB -0.980 17.467 19.000 -0.922 0.000 0.822 217 A HN 0.537 nan 8.150 nan 0.000 0.447 218 I N -0.721 119.616 120.570 -0.388 0.000 2.179 218 I HA -0.313 3.859 4.170 0.002 0.000 0.242 218 I C 2.686 178.784 176.117 -0.031 0.000 1.088 218 I CA 1.657 62.934 61.300 -0.038 0.000 1.357 218 I CB -0.474 37.542 38.000 0.028 0.000 1.051 218 I HN 0.444 nan 8.210 nan 0.000 0.409 219 Q N 0.322 120.051 119.800 -0.120 0.000 2.369 219 Q HA -0.124 4.218 4.340 0.002 0.000 0.206 219 Q C 0.931 176.864 176.000 -0.112 0.000 0.963 219 Q CA 0.859 56.587 55.803 -0.124 0.000 0.894 219 Q CB 0.104 28.725 28.738 -0.194 0.000 0.965 219 Q HN 0.558 nan 8.270 nan 0.000 0.475 220 E N 0.530 120.663 120.200 -0.113 0.000 2.558 220 E HA 0.055 4.406 4.350 0.002 0.000 0.205 220 E C -0.493 176.091 176.600 -0.027 0.000 1.006 220 E CA -0.205 56.144 56.400 -0.086 0.000 0.961 220 E CB 0.819 30.451 29.700 -0.114 0.000 1.044 220 E HN 0.123 nan 8.360 nan 0.000 0.465 221 S N 1.508 117.228 115.700 0.033 0.000 2.515 221 S HA -0.005 4.467 4.470 0.002 0.000 0.285 221 S C 0.232 174.882 174.600 0.082 0.000 1.265 221 S CA -0.762 57.525 58.200 0.146 0.000 1.079 221 S CB -0.193 63.164 63.200 0.262 0.000 0.877 221 S HN 0.270 nan 8.310 nan 0.000 0.493 222 N N 3.318 122.066 118.700 0.079 0.000 2.416 222 N HA 0.110 4.852 4.740 0.002 0.000 0.291 222 N C 0.523 176.058 175.510 0.042 0.000 1.257 222 N CA -0.035 53.042 53.050 0.045 0.000 1.043 222 N CB -0.420 38.092 38.487 0.042 0.000 1.441 222 N HN 0.882 nan 8.380 nan 0.000 0.490 223 Q N -0.104 119.714 119.800 0.030 0.000 2.454 223 Q HA -0.305 4.036 4.340 0.002 0.000 0.167 223 Q C 1.013 177.031 176.000 0.030 0.000 2.377 223 Q CA 1.778 57.595 55.803 0.024 0.000 0.877 223 Q CB -1.637 27.111 28.738 0.018 0.000 0.837 223 Q HN 0.771 nan 8.270 nan 0.000 0.783 224 G N -0.843 107.980 108.800 0.038 0.000 3.755 224 G HA2 0.481 4.443 3.960 0.002 0.000 0.180 224 G HA3 0.481 4.443 3.960 0.002 0.000 0.180 224 G C -0.157 174.753 174.900 0.017 0.000 1.374 224 G CA 0.183 45.299 45.100 0.027 0.000 0.860 224 G HN 0.657 nan 8.290 nan 0.000 0.743 225 A N 0.646 123.486 122.820 0.033 0.000 2.279 225 A HA 0.743 5.064 4.320 0.002 0.000 0.303 225 A C -0.382 177.312 177.584 0.184 0.000 1.108 225 A CA -0.433 51.621 52.037 0.029 0.000 0.830 225 A CB 0.679 19.704 19.000 0.042 0.000 1.106 225 A HN 0.089 nan 8.150 nan 0.000 0.493 226 F N 0.228 120.204 119.950 0.043 0.000 2.435 226 F HA 0.415 4.943 4.527 0.002 0.000 0.316 226 F C 1.711 177.516 175.800 0.008 0.000 1.220 226 F CA -0.356 57.648 58.000 0.008 0.000 1.241 226 F CB 0.466 39.455 39.000 -0.019 0.000 1.234 226 F HN 0.678 nan 8.300 nan 0.000 0.569 227 A N 0.764 123.684 122.820 0.167 0.000 1.854 227 A HA 0.068 4.389 4.320 0.002 0.000 0.214 227 A C 0.597 178.229 177.584 0.079 0.000 1.192 227 A CA 1.285 53.365 52.037 0.073 0.000 0.611 227 A CB -0.410 18.590 19.000 -0.001 0.000 0.832 227 A HN 0.503 nan 8.150 nan 0.000 0.442 228 S N -0.324 115.415 115.700 0.064 0.000 2.546 228 S HA 0.550 5.021 4.470 0.002 0.000 0.274 228 S C -2.998 171.613 174.600 0.018 0.000 1.121 228 S CA -1.045 57.177 58.200 0.036 0.000 0.887 228 S CB 2.088 65.282 63.200 -0.011 0.000 1.094 228 S HN 0.292 nan 8.310 nan 0.000 0.474 229 P HA 0.292 nan 4.420 nan 0.000 0.269 229 P C -1.088 176.104 177.300 -0.179 0.000 1.209 229 P CA -0.114 62.812 63.100 -0.289 0.000 0.776 229 P CB 0.399 31.638 31.700 -0.770 0.000 0.876 230 I N 2.137 122.624 120.570 -0.139 0.000 2.404 230 I HA 0.236 4.407 4.170 0.002 0.000 0.293 230 I C 0.712 176.696 176.117 -0.221 0.000 0.992 230 I CA -0.738 60.475 61.300 -0.144 0.000 1.149 230 I CB 1.521 39.458 38.000 -0.105 0.000 1.315 230 I HN 0.179 nan 8.210 nan 0.000 0.446 231 Q N 5.409 125.077 119.800 -0.221 0.000 2.303 231 Q HA 0.486 4.828 4.340 0.002 0.000 0.257 231 Q C -1.011 174.783 176.000 -0.344 0.000 0.941 231 Q CA -0.735 54.895 55.803 -0.288 0.000 0.931 231 Q CB 2.089 30.717 28.738 -0.182 0.000 1.215 231 Q HN 0.404 nan 8.270 nan 0.000 0.437 232 L N 1.428 122.278 121.223 -0.621 0.000 2.347 232 L HA 0.395 4.736 4.340 0.002 0.000 0.268 232 L C -0.086 176.554 176.870 -0.383 0.000 1.019 232 L CA -0.461 54.053 54.840 -0.543 0.000 0.806 232 L CB 1.252 42.897 42.059 -0.690 0.000 1.339 232 L HN 0.498 nan 8.230 nan 0.000 0.463 233 Q N 0.120 119.851 119.800 -0.115 0.000 2.353 233 Q HA 0.524 4.865 4.340 0.002 0.000 0.268 233 Q C -0.915 175.216 176.000 0.218 0.000 1.045 233 Q CA -0.810 55.035 55.803 0.069 0.000 0.811 233 Q CB 2.579 31.324 28.738 0.011 0.000 1.305 233 Q HN 0.403 nan 8.270 nan 0.000 0.447 234 R N 0.524 121.174 120.500 0.250 0.000 2.574 234 R HA 0.251 4.592 4.340 0.002 0.000 0.266 234 R C 1.259 177.617 176.300 0.097 0.000 1.157 234 R CA -0.415 55.781 56.100 0.160 0.000 1.187 234 R CB 0.567 30.915 30.300 0.080 0.000 1.179 234 R HN 0.566 nan 8.270 nan 0.000 0.600 235 R N 1.053 121.602 120.500 0.082 0.000 2.091 235 R HA -0.161 4.181 4.340 0.002 0.000 0.238 235 R C 1.488 177.817 176.300 0.048 0.000 1.136 235 R CA 2.141 58.286 56.100 0.075 0.000 0.959 235 R CB -0.204 30.140 30.300 0.073 0.000 0.856 235 R HN 0.619 nan 8.270 nan 0.000 0.437 236 N N -0.706 118.018 118.700 0.040 0.000 2.521 236 N HA 0.001 4.742 4.740 0.002 0.000 0.188 236 N C 0.988 176.517 175.510 0.030 0.000 1.146 236 N CA 1.196 54.263 53.050 0.029 0.000 0.893 236 N CB 0.382 38.882 38.487 0.022 0.000 0.975 236 N HN 0.414 nan 8.380 nan 0.000 0.451 237 G N -0.500 108.324 108.800 0.041 0.000 2.194 237 G HA2 -0.305 3.656 3.960 0.002 0.000 0.236 237 G HA3 -0.305 3.656 3.960 0.002 0.000 0.236 237 G C 0.188 175.116 174.900 0.046 0.000 0.987 237 G CA 0.344 45.465 45.100 0.035 0.000 0.635 237 G HN 0.830 nan 8.290 nan 0.000 0.520 238 S N -0.299 115.438 115.700 0.062 0.000 2.587 238 S HA 0.611 5.082 4.470 0.002 0.000 0.260 238 S C 0.036 174.709 174.600 0.122 0.000 1.353 238 S CA 0.455 58.702 58.200 0.077 0.000 0.995 238 S CB 1.429 64.674 63.200 0.075 0.000 0.912 238 S HN 0.557 nan 8.310 nan 0.000 0.568 239 K N 0.552 121.026 120.400 0.122 0.000 2.378 239 K HA 0.642 4.963 4.320 0.002 0.000 0.252 239 K C -0.932 175.787 176.600 0.199 0.000 0.931 239 K CA -0.556 55.799 56.287 0.114 0.000 0.794 239 K CB 1.570 34.076 32.500 0.011 0.000 1.181 239 K HN 0.692 nan 8.250 nan 0.000 0.425 240 F N -1.830 118.116 119.950 -0.006 0.000 2.620 240 F HA 0.673 5.202 4.527 0.002 0.000 0.320 240 F C -0.584 175.211 175.800 -0.008 0.000 1.069 240 F CA -1.099 56.905 58.000 0.007 0.000 0.953 240 F CB 1.598 40.608 39.000 0.016 0.000 1.322 240 F HN 0.211 nan 8.300 nan 0.000 0.479 241 S N 1.173 116.911 115.700 0.065 0.000 2.525 241 S HA 0.713 5.184 4.470 0.002 0.000 0.290 241 S C -0.703 173.860 174.600 -0.062 0.000 1.152 241 S CA -0.713 57.414 58.200 -0.123 0.000 1.072 241 S CB 1.754 64.881 63.200 -0.122 0.000 1.027 241 S HN 0.534 nan 8.310 nan 0.000 0.500 242 V N 2.974 122.752 119.914 -0.227 0.000 2.555 242 V HA 0.389 4.510 4.120 0.002 0.000 0.302 242 V C -0.804 175.128 176.094 -0.271 0.000 1.038 242 V CA -0.415 61.842 62.300 -0.072 0.000 0.887 242 V CB 1.332 33.177 31.823 0.037 0.000 0.991 242 V HN 1.015 nan 8.190 nan 0.000 0.434 243 Y N 0.491 120.707 120.300 -0.140 0.000 2.585 243 Y HA 0.328 4.880 4.550 0.002 0.000 0.272 243 Y C 0.600 176.065 175.900 -0.726 0.000 1.119 243 Y CA -0.478 57.464 58.100 -0.263 0.000 1.255 243 Y CB 0.739 39.126 38.460 -0.122 0.000 1.284 243 Y HN 0.584 nan 8.280 nan 0.000 0.499 244 D N -1.448 118.645 120.400 -0.512 0.000 2.467 244 D HA 0.251 4.893 4.640 0.002 0.000 0.245 244 D C 0.431 176.385 176.300 -0.576 0.000 1.038 244 D CA -0.355 53.295 54.000 -0.582 0.000 1.038 244 D CB 2.494 43.168 40.800 -0.209 0.000 1.278 244 D HN -0.161 nan 8.370 nan 0.000 0.564 245 V N 0.639 120.382 119.914 -0.285 0.000 2.878 245 V HA -0.113 4.009 4.120 0.002 0.000 0.250 245 V C 1.718 177.826 176.094 0.024 0.000 1.075 245 V CA 1.916 64.210 62.300 -0.010 0.000 1.096 245 V CB -0.484 31.402 31.823 0.105 0.000 0.724 245 V HN 0.687 nan 8.190 nan 0.000 0.467 246 S N 1.156 116.850 115.700 -0.011 0.000 2.377 246 S HA -0.315 4.156 4.470 0.002 0.000 0.224 246 S C 1.939 176.564 174.600 0.043 0.000 1.042 246 S CA 2.119 60.329 58.200 0.017 0.000 1.086 246 S CB -1.036 62.165 63.200 0.001 0.000 0.995 246 S HN 0.530 nan 8.310 nan 0.000 0.428 247 I N 1.771 122.366 120.570 0.042 0.000 2.530 247 I HA -0.017 4.155 4.170 0.002 0.000 0.257 247 I C 1.918 178.100 176.117 0.108 0.000 1.179 247 I CA 1.005 62.349 61.300 0.074 0.000 1.440 247 I CB -0.367 37.687 38.000 0.089 0.000 1.087 247 I HN 0.338 nan 8.210 nan 0.000 0.440 248 L N -0.704 120.589 121.223 0.117 0.000 2.509 248 L HA -0.017 4.324 4.340 0.002 0.000 0.222 248 L C 2.213 179.174 176.870 0.151 0.000 1.123 248 L CA -0.169 54.764 54.840 0.156 0.000 0.856 248 L CB -0.391 41.784 42.059 0.193 0.000 0.985 248 L HN 0.141 nan 8.230 nan 0.000 0.456 249 I N 1.387 122.028 120.570 0.117 0.000 2.113 249 I HA -0.211 3.960 4.170 0.002 0.000 0.242 249 I C -0.091 176.096 176.117 0.117 0.000 1.064 249 I CA 1.973 63.336 61.300 0.105 0.000 1.320 249 I CB -2.372 35.674 38.000 0.078 0.000 1.028 249 I HN 0.256 nan 8.210 nan 0.000 0.406 250 P HA 0.004 nan 4.420 nan 0.000 0.245 250 P C 1.614 179.021 177.300 0.178 0.000 1.212 250 P CA 0.881 64.058 63.100 0.128 0.000 0.774 250 P CB 0.250 32.016 31.700 0.111 0.000 0.999 251 I N -0.370 120.323 120.570 0.205 0.000 2.681 251 I HA 0.142 4.313 4.170 0.002 0.000 0.247 251 I C 1.660 177.987 176.117 0.349 0.000 1.091 251 I CA -0.163 61.303 61.300 0.275 0.000 1.442 251 I CB -0.628 37.507 38.000 0.226 0.000 1.219 251 I HN -0.067 nan 8.210 nan 0.000 0.451 252 I N 0.586 121.342 120.570 0.308 0.000 2.499 252 I HA 0.374 4.545 4.170 0.002 0.000 0.296 252 I C 0.918 177.126 176.117 0.151 0.000 0.992 252 I CA -0.015 61.457 61.300 0.287 0.000 1.297 252 I CB 1.954 40.110 38.000 0.261 0.000 1.410 252 I HN 0.111 nan 8.210 nan 0.000 0.507 253 A N 7.279 130.139 122.820 0.067 0.000 1.988 253 A HA 0.460 4.782 4.320 0.002 0.000 0.201 253 A C 0.256 177.861 177.584 0.035 0.000 1.410 253 A CA 0.167 52.230 52.037 0.044 0.000 0.832 253 A CB 0.176 19.187 19.000 0.019 0.000 0.981 253 A HN 0.561 nan 8.150 nan 0.000 0.492 254 L N -0.110 121.133 121.223 0.034 0.000 2.354 254 L HA 0.681 5.023 4.340 0.002 0.000 0.264 254 L C -0.815 176.200 176.870 0.241 0.000 1.008 254 L CA -0.435 54.472 54.840 0.111 0.000 0.819 254 L CB 2.091 44.208 42.059 0.096 0.000 1.339 254 L HN 0.264 nan 8.230 nan 0.000 0.420 255 M N 1.717 121.401 119.600 0.139 0.000 2.501 255 M HA 0.427 4.908 4.480 0.002 0.000 0.293 255 M C -1.053 175.203 176.300 -0.074 0.000 1.192 255 M CA -0.817 54.441 55.300 -0.069 0.000 0.886 255 M CB 3.043 35.560 32.600 -0.138 0.000 1.710 255 M HN 0.284 nan 8.290 nan 0.000 0.457 256 V N 2.554 122.257 119.914 -0.351 0.000 2.509 256 V HA 0.273 4.395 4.120 0.002 0.000 0.284 256 V C -0.917 175.110 176.094 -0.112 0.000 1.047 256 V CA -0.240 61.958 62.300 -0.170 0.000 0.952 256 V CB 1.004 32.654 31.823 -0.287 0.000 0.988 256 V HN 0.729 nan 8.190 nan 0.000 0.469 257 Y N 6.306 126.541 120.300 -0.110 0.000 2.904 257 Y HA 0.080 4.631 4.550 0.002 0.000 0.336 257 Y C 1.064 176.895 175.900 -0.116 0.000 1.263 257 Y CA 1.175 59.218 58.100 -0.095 0.000 1.547 257 Y CB 0.547 38.968 38.460 -0.065 0.000 1.272 257 Y HN 0.848 nan 8.280 nan 0.000 0.596 258 R N 2.146 122.299 120.500 -0.579 0.000 2.977 258 R HA 0.380 4.721 4.340 0.002 0.000 0.161 258 R C -0.689 175.362 176.300 -0.415 0.000 0.805 258 R CA 1.028 56.901 56.100 -0.378 0.000 1.044 258 R CB -0.053 30.065 30.300 -0.304 0.000 1.433 258 R HN 0.731 nan 8.270 nan 0.000 0.570 259 C N -0.694 118.276 119.300 -0.549 0.000 3.301 259 C HA 0.822 5.283 4.460 0.002 0.000 0.367 259 C C -0.464 174.328 174.990 -0.331 0.000 1.980 259 C CA -0.917 57.900 59.018 -0.336 0.000 1.349 259 C CB 1.184 28.803 27.740 -0.202 0.000 2.412 259 C HN 0.558 nan 8.230 nan 0.000 0.451 260 A N 2.799 125.536 122.820 -0.138 0.000 2.566 260 A HA 0.411 4.732 4.320 0.002 0.000 0.245 260 A C -1.726 175.806 177.584 -0.088 0.000 1.056 260 A CA 0.012 52.012 52.037 -0.063 0.000 0.757 260 A CB -0.789 18.188 19.000 -0.040 0.000 0.979 260 A HN 0.697 nan 8.150 nan 0.000 0.508 261 P HA 0.206 nan 4.420 nan 0.000 0.269 261 P C -2.518 174.755 177.300 -0.045 0.000 1.215 261 P CA -0.924 62.158 63.100 -0.031 0.000 0.780 261 P CB -0.337 31.386 31.700 0.038 0.000 0.898 262 P HA 0.172 nan 4.420 nan 0.000 0.264 262 P C -1.964 175.288 177.300 -0.079 0.000 1.193 262 P CA -0.535 62.534 63.100 -0.052 0.000 0.763 262 P CB -0.908 30.771 31.700 -0.034 0.000 0.810 267 F N 0.000 119.955 119.950 0.008 0.000 2.286 267 F HA 0.000 4.528 4.527 0.002 0.000 0.279 267 F CA 0.000 58.004 58.000 0.007 0.000 1.383 267 F CB 0.000 39.004 39.000 0.006 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574