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 3hns_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IGcRASQDIG SYLNWYQQKP DGAVRLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTH FSLTISNLEQ EDIGTYFcHQ DTKPPYTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.812 40.800 0.021 0.000 0.688 2 I N 1.390 121.963 120.570 0.005 0.000 2.379 2 I HA 0.133 4.300 4.170 -0.004 0.000 0.290 2 I C 0.284 176.402 176.117 0.002 0.000 1.063 2 I CA -0.175 61.123 61.300 -0.003 0.000 1.351 2 I CB 0.613 38.600 38.000 -0.022 0.000 1.410 2 I HN 0.120 nan 8.210 nan 0.000 0.505 3 Q N 7.263 127.068 119.800 0.008 0.000 2.288 3 Q HA 0.329 4.666 4.340 -0.004 0.000 0.258 3 Q C -0.905 175.101 176.000 0.010 0.000 0.957 3 Q CA 0.035 55.849 55.803 0.019 0.000 0.919 3 Q CB 0.852 29.604 28.738 0.024 0.000 1.185 3 Q HN 0.398 nan 8.270 nan 0.000 0.408 4 M N 3.198 122.810 119.600 0.021 0.000 2.149 4 M HA 0.378 4.855 4.480 -0.004 0.000 0.342 4 M C -0.770 175.559 176.300 0.047 0.000 1.068 4 M CA -0.223 55.083 55.300 0.011 0.000 0.991 4 M CB 1.117 33.715 32.600 -0.003 0.000 1.596 4 M HN 0.503 nan 8.290 nan 0.000 0.439 5 T N 3.539 118.119 114.554 0.043 0.000 2.812 5 T HA 0.468 4.815 4.350 -0.004 0.000 0.282 5 T C -0.087 174.667 174.700 0.090 0.000 0.990 5 T CA -0.667 61.472 62.100 0.066 0.000 0.960 5 T CB 1.711 70.610 68.868 0.051 0.000 0.948 5 T HN 0.486 nan 8.240 nan 0.000 0.438 6 Q N 1.279 121.147 119.800 0.113 0.000 2.235 6 Q HA 0.308 4.645 4.340 -0.004 0.000 0.250 6 Q C 0.985 177.059 176.000 0.125 0.000 0.909 6 Q CA -0.561 55.331 55.803 0.148 0.000 0.910 6 Q CB 1.292 30.133 28.738 0.171 0.000 1.223 6 Q HN 0.622 nan 8.270 nan 0.000 0.432 7 T N 0.429 115.067 114.554 0.139 0.000 2.720 7 T HA -0.125 4.222 4.350 -0.004 0.000 0.268 7 T C 0.794 175.541 174.700 0.078 0.000 1.037 7 T CA 1.579 63.743 62.100 0.107 0.000 1.144 7 T CB 0.038 68.970 68.868 0.107 0.000 0.864 7 T HN 0.580 nan 8.240 nan 0.000 0.444 8 T N -0.694 113.905 114.554 0.074 0.000 2.894 8 T HA 0.411 4.758 4.350 -0.004 0.000 0.309 8 T C 0.915 175.646 174.700 0.051 0.000 1.208 8 T CA -0.197 61.934 62.100 0.053 0.000 1.016 8 T CB 1.785 70.675 68.868 0.037 0.000 1.192 8 T HN 0.061 nan 8.240 nan 0.000 0.491 9 S N 1.430 117.154 115.700 0.040 0.000 2.478 9 S HA 0.253 4.720 4.470 -0.004 0.000 0.222 9 S C 0.675 175.290 174.600 0.025 0.000 1.008 9 S CA 0.380 58.600 58.200 0.033 0.000 0.928 9 S CB -0.185 63.034 63.200 0.032 0.000 0.781 9 S HN 1.030 nan 8.310 nan 0.000 0.518 10 S N 0.357 116.072 115.700 0.026 0.000 2.541 10 S HA 0.785 5.252 4.470 -0.004 0.000 0.271 10 S C -1.437 173.177 174.600 0.025 0.000 1.133 10 S CA -0.860 57.356 58.200 0.027 0.000 0.876 10 S CB 1.917 65.130 63.200 0.022 0.000 1.105 10 S HN 0.268 nan 8.310 nan 0.000 0.470 11 L N 1.236 122.477 121.223 0.029 0.000 2.455 11 L HA 0.837 5.175 4.340 -0.004 0.000 0.264 11 L C -0.890 176.001 176.870 0.035 0.000 0.968 11 L CA -0.044 54.806 54.840 0.017 0.000 0.827 11 L CB 2.262 44.315 42.059 -0.011 0.000 1.317 11 L HN 0.957 nan 8.230 nan 0.000 0.407 12 S N 3.174 118.896 115.700 0.037 0.000 2.605 12 S HA 0.979 5.447 4.470 -0.004 0.000 0.308 12 S C -1.045 173.577 174.600 0.037 0.000 1.113 12 S CA 0.180 58.419 58.200 0.064 0.000 1.049 12 S CB 1.077 64.339 63.200 0.104 0.000 1.001 12 S HN 1.085 nan 8.310 nan 0.000 0.480 13 A N 3.318 126.151 122.820 0.021 0.000 2.556 13 A HA 0.833 5.150 4.320 -0.004 0.000 0.294 13 A C -0.431 177.141 177.584 -0.020 0.000 1.091 13 A CA -0.713 51.319 52.037 -0.008 0.000 0.704 13 A CB 1.589 20.565 19.000 -0.041 0.000 1.300 13 A HN 0.692 nan 8.150 nan 0.000 0.406 14 S N 0.401 116.083 115.700 -0.030 0.000 2.601 14 S HA 0.498 4.966 4.470 -0.004 0.000 0.271 14 S C 0.210 174.778 174.600 -0.053 0.000 1.305 14 S CA -0.518 57.655 58.200 -0.044 0.000 1.022 14 S CB 0.471 63.649 63.200 -0.036 0.000 0.940 14 S HN 0.530 nan 8.310 nan 0.000 0.525 15 L N 2.012 123.200 121.223 -0.058 0.000 2.525 15 L HA 0.246 4.584 4.340 -0.004 0.000 0.278 15 L C 1.607 178.446 176.870 -0.053 0.000 1.218 15 L CA 0.693 55.499 54.840 -0.056 0.000 0.878 15 L CB -0.363 41.665 42.059 -0.053 0.000 1.127 15 L HN 1.085 nan 8.230 nan 0.000 0.492 16 G N 1.582 110.347 108.800 -0.058 0.000 2.253 16 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.251 16 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.251 16 G C 0.088 174.950 174.900 -0.064 0.000 0.998 16 G CA -0.053 45.014 45.100 -0.057 0.000 0.621 16 G HN 0.614 nan 8.290 nan 0.000 0.524 17 D N 0.086 120.446 120.400 -0.068 0.000 2.329 17 D HA 0.500 5.137 4.640 -0.004 0.000 0.246 17 D C 0.805 177.048 176.300 -0.095 0.000 1.111 17 D CA -0.411 53.547 54.000 -0.070 0.000 0.941 17 D CB 0.625 41.390 40.800 -0.059 0.000 1.169 17 D HN 0.357 nan 8.370 nan 0.000 0.441 18 R N 0.622 121.067 120.500 -0.093 0.000 2.340 18 R HA 0.397 4.734 4.340 -0.004 0.000 0.300 18 R C -1.199 175.026 176.300 -0.125 0.000 1.069 18 R CA -0.344 55.687 56.100 -0.116 0.000 0.984 18 R CB 0.400 30.641 30.300 -0.097 0.000 1.003 18 R HN 0.145 nan 8.270 nan 0.000 0.459 19 V N 3.573 123.385 119.914 -0.170 0.000 2.540 19 V HA 0.373 4.491 4.120 -0.004 0.000 0.302 19 V C -0.476 175.493 176.094 -0.209 0.000 1.035 19 V CA -0.658 61.534 62.300 -0.181 0.000 0.873 19 V CB 2.271 33.965 31.823 -0.215 0.000 0.992 19 V HN 0.842 nan 8.190 nan 0.000 0.428 20 T N 5.794 120.245 114.554 -0.171 0.000 2.824 20 T HA 0.689 5.037 4.350 -0.004 0.000 0.282 20 T C -0.510 174.089 174.700 -0.169 0.000 0.993 20 T CA -0.226 61.771 62.100 -0.172 0.000 0.967 20 T CB 1.359 70.164 68.868 -0.104 0.000 0.960 20 T HN 0.390 nan 8.240 nan 0.000 0.441 21 I N 2.374 122.799 120.570 -0.241 0.000 2.389 21 I HA 0.548 4.716 4.170 -0.004 0.000 0.288 21 I C 0.747 176.843 176.117 -0.035 0.000 0.999 21 I CA -0.693 60.498 61.300 -0.181 0.000 1.129 21 I CB 1.691 39.493 38.000 -0.330 0.000 1.288 21 I HN 0.737 nan 8.210 nan 0.000 0.444 22 G N 4.301 113.194 108.800 0.154 0.000 2.410 22 G HA2 0.563 4.520 3.960 -0.004 0.000 0.330 22 G HA3 0.563 4.520 3.960 -0.004 0.000 0.330 22 G C -1.421 173.740 174.900 0.436 0.000 1.142 22 G CA -0.361 44.914 45.100 0.292 0.000 0.902 22 G HN 0.679 nan 8.290 nan 0.000 0.491 23 c N 1.973 120.844 118.600 0.451 0.000 2.880 23 c HA 0.853 5.420 4.570 -0.004 0.000 0.320 23 c C -0.423 173.809 174.090 0.237 0.000 1.176 23 c CA -0.922 55.581 56.329 0.290 0.000 1.390 23 c CB 1.261 43.832 42.510 0.101 0.000 1.846 23 c HN 0.903 nan 8.230 nan 0.000 0.478 24 R N 3.706 124.267 120.500 0.103 0.000 2.621 24 R HA 0.769 5.106 4.340 -0.004 0.000 0.292 24 R C -0.830 175.458 176.300 -0.019 0.000 0.969 24 R CA -0.160 55.926 56.100 -0.022 0.000 0.887 24 R CB 1.902 32.117 30.300 -0.142 0.000 1.180 24 R HN 0.969 nan 8.270 nan 0.000 0.450 25 A N 1.620 124.432 122.820 -0.014 0.000 2.324 25 A HA 0.300 4.617 4.320 -0.004 0.000 0.330 25 A C 0.805 178.373 177.584 -0.026 0.000 1.165 25 A CA -0.431 51.602 52.037 -0.007 0.000 0.813 25 A CB 1.353 20.379 19.000 0.042 0.000 1.197 25 A HN 0.902 nan 8.150 nan 0.000 0.484 26 S N 0.705 116.398 115.700 -0.013 0.000 2.522 26 S HA 0.043 4.510 4.470 -0.004 0.000 0.227 26 S C 0.580 175.183 174.600 0.005 0.000 0.986 26 S CA 0.881 59.078 58.200 -0.004 0.000 0.929 26 S CB -0.494 62.708 63.200 0.003 0.000 0.769 26 S HN 0.942 nan 8.310 nan 0.000 0.529 27 Q N -0.389 119.418 119.800 0.010 0.000 2.553 27 Q HA 0.476 4.814 4.340 -0.004 0.000 0.293 27 Q C -1.721 174.302 176.000 0.039 0.000 1.038 27 Q CA -1.054 54.761 55.803 0.020 0.000 0.777 27 Q CB 0.616 29.362 28.738 0.014 0.000 1.487 27 Q HN -0.015 nan 8.270 nan 0.000 0.426 28 D N 1.369 121.797 120.400 0.046 0.000 2.401 28 D HA 0.111 4.748 4.640 -0.004 0.000 0.254 28 D C 0.365 176.713 176.300 0.080 0.000 1.192 28 D CA 0.027 54.070 54.000 0.071 0.000 0.885 28 D CB 0.730 41.564 40.800 0.056 0.000 1.147 28 D HN 0.641 nan 8.370 nan 0.000 0.478 29 I N 1.097 121.744 120.570 0.128 0.000 3.974 29 I HA 0.354 4.522 4.170 -0.004 0.000 0.334 29 I C 1.181 177.413 176.117 0.192 0.000 1.437 29 I CA -0.371 60.994 61.300 0.109 0.000 1.113 29 I CB 0.228 38.238 38.000 0.017 0.000 1.063 29 I HN 0.473 nan 8.210 nan 0.000 0.400 30 G N 2.288 111.200 108.800 0.186 0.000 2.622 30 G HA2 -0.353 3.604 3.960 -0.004 0.000 0.307 30 G HA3 -0.353 3.604 3.960 -0.004 0.000 0.307 30 G C 0.596 175.559 174.900 0.105 0.000 1.226 30 G CA 0.551 45.737 45.100 0.143 0.000 0.997 30 G HN 0.405 nan 8.290 nan 0.000 0.551 31 S N 0.194 115.799 115.700 -0.157 0.000 2.556 31 S HA 0.279 4.746 4.470 -0.004 0.000 0.216 31 S C 0.391 174.641 174.600 -0.582 0.000 0.970 31 S CA 0.094 57.998 58.200 -0.493 0.000 0.912 31 S CB 0.160 62.669 63.200 -1.152 0.000 0.790 31 S HN 0.424 nan 8.310 nan 0.000 0.504 32 Y N 2.603 122.773 120.300 -0.215 0.000 2.724 32 Y HA 0.358 4.905 4.550 -0.004 0.000 0.354 32 Y C 0.066 175.736 175.900 -0.384 0.000 1.270 32 Y CA -0.186 57.811 58.100 -0.171 0.000 1.902 32 Y CB -0.078 38.313 38.460 -0.115 0.000 1.981 32 Y HN 0.135 nan 8.280 nan 0.000 0.428 33 L N 2.986 123.989 121.223 -0.367 0.000 2.438 33 L HA 0.533 4.870 4.340 -0.004 0.000 0.270 33 L C -1.609 174.999 176.870 -0.435 0.000 0.972 33 L CA -0.398 54.071 54.840 -0.618 0.000 0.831 33 L CB 1.592 42.919 42.059 -1.219 0.000 1.273 33 L HN 0.383 nan 8.230 nan 0.000 0.405 34 N N 3.779 122.200 118.700 -0.466 0.000 2.292 34 N HA 0.477 5.214 4.740 -0.004 0.000 0.303 34 N C -1.654 173.565 175.510 -0.485 0.000 1.140 34 N CA -0.257 52.590 53.050 -0.340 0.000 0.788 34 N CB 1.777 40.124 38.487 -0.233 0.000 1.361 34 N HN 0.504 nan 8.380 nan 0.000 0.489 35 W N 0.917 122.069 121.300 -0.246 0.000 2.532 35 W HA 0.441 5.098 4.660 -0.004 0.000 0.321 35 W C -0.771 175.585 176.519 -0.271 0.000 1.037 35 W CA -0.554 56.735 57.345 -0.092 0.000 1.220 35 W CB 0.917 30.414 29.460 0.063 0.000 1.361 35 W HN 0.375 nan 8.180 nan 0.000 0.468 36 Y N 1.392 121.978 120.300 0.476 0.000 2.468 36 Y HA 0.390 4.938 4.550 -0.004 0.000 0.342 36 Y C 0.056 176.111 175.900 0.258 0.000 1.021 36 Y CA -1.329 56.958 58.100 0.312 0.000 1.079 36 Y CB 1.914 40.523 38.460 0.249 0.000 1.226 36 Y HN 0.278 nan 8.280 nan 0.000 0.460 37 Q N 2.843 122.760 119.800 0.195 0.000 2.322 37 Q HA 0.331 4.668 4.340 -0.004 0.000 0.265 37 Q C -1.460 174.543 176.000 0.006 0.000 0.985 37 Q CA -0.849 54.859 55.803 -0.158 0.000 0.849 37 Q CB 1.790 30.313 28.738 -0.359 0.000 1.274 37 Q HN 0.818 nan 8.270 nan 0.000 0.449 38 Q N 3.492 123.313 119.800 0.035 0.000 2.316 38 Q HA 0.341 4.679 4.340 -0.004 0.000 0.264 38 Q C -1.056 174.960 176.000 0.027 0.000 0.987 38 Q CA -0.754 55.103 55.803 0.090 0.000 0.852 38 Q CB 1.289 30.180 28.738 0.255 0.000 1.287 38 Q HN 0.418 nan 8.270 nan 0.000 0.448 39 K N 3.446 123.859 120.400 0.022 0.000 2.090 39 K HA 0.267 4.585 4.320 -0.004 0.000 0.249 39 K C -1.914 174.709 176.600 0.038 0.000 0.995 39 K CA -1.942 54.359 56.287 0.023 0.000 0.914 39 K CB 0.844 33.354 32.500 0.017 0.000 1.057 39 K HN 0.451 nan 8.250 nan 0.000 0.462 40 P HA -0.152 nan 4.420 nan 0.000 0.221 40 P C 0.412 177.734 177.300 0.038 0.000 1.145 40 P CA 1.180 64.309 63.100 0.048 0.000 0.795 40 P CB 0.147 31.877 31.700 0.050 0.000 0.775 41 D N -1.562 118.854 120.400 0.027 0.000 2.349 41 D HA 0.039 4.676 4.640 -0.004 0.000 0.224 41 D C 1.436 177.742 176.300 0.010 0.000 1.029 41 D CA 0.708 54.719 54.000 0.018 0.000 0.879 41 D CB -0.904 39.904 40.800 0.013 0.000 0.906 41 D HN 0.229 nan 8.370 nan 0.000 0.528 42 G N -0.315 108.493 108.800 0.013 0.000 2.175 42 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.244 42 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.244 42 G C 0.521 175.412 174.900 -0.015 0.000 0.982 42 G CA 0.177 45.276 45.100 -0.001 0.000 0.641 42 G HN 0.849 nan 8.290 nan 0.000 0.527 43 A N 0.072 122.889 122.820 -0.004 0.000 2.488 43 A HA 0.598 4.915 4.320 -0.004 0.000 0.249 43 A C 0.480 178.063 177.584 -0.003 0.000 1.083 43 A CA 0.657 52.690 52.037 -0.007 0.000 0.768 43 A CB 0.726 19.727 19.000 0.003 0.000 1.017 43 A HN 1.180 nan 8.150 nan 0.000 0.496 44 V N 3.943 123.847 119.914 -0.016 0.000 2.459 44 V HA 0.623 4.740 4.120 -0.004 0.000 0.295 44 V C 0.357 176.481 176.094 0.051 0.000 1.029 44 V CA -0.588 61.711 62.300 -0.002 0.000 0.874 44 V CB 1.436 33.199 31.823 -0.101 0.000 0.985 44 V HN 0.982 nan 8.190 nan 0.000 0.438 45 R N 3.817 124.387 120.500 0.118 0.000 2.575 45 R HA 0.585 4.922 4.340 -0.004 0.000 0.293 45 R C -1.504 174.949 176.300 0.254 0.000 0.983 45 R CA -0.887 55.302 56.100 0.147 0.000 0.887 45 R CB 1.756 32.103 30.300 0.078 0.000 1.184 45 R HN 0.621 nan 8.270 nan 0.000 0.445 46 L N 5.825 127.206 121.223 0.263 0.000 2.361 46 L HA 0.202 4.539 4.340 -0.004 0.000 0.278 46 L C -0.216 176.706 176.870 0.085 0.000 1.113 46 L CA 0.475 55.397 54.840 0.136 0.000 0.849 46 L CB 0.809 42.853 42.059 -0.024 0.000 1.155 46 L HN 0.861 nan 8.230 nan 0.000 0.452 47 L N 5.173 126.411 121.223 0.025 0.000 2.433 47 L HA 0.337 4.674 4.340 -0.004 0.000 0.200 47 L C 0.153 177.069 176.870 0.077 0.000 1.059 47 L CA 0.230 55.066 54.840 -0.008 0.000 0.835 47 L CB 0.135 42.108 42.059 -0.144 0.000 1.076 47 L HN 0.473 nan 8.230 nan 0.000 0.481 48 I N -0.287 120.355 120.570 0.121 0.000 2.569 48 I HA 0.263 4.431 4.170 -0.004 0.000 0.290 48 I C -1.255 174.959 176.117 0.161 0.000 1.088 48 I CA -0.879 60.522 61.300 0.168 0.000 1.047 48 I CB 2.125 40.267 38.000 0.236 0.000 1.237 48 I HN -0.041 nan 8.210 nan 0.000 0.421 49 Y N 3.811 124.132 120.300 0.035 0.000 2.570 49 Y HA 0.567 5.115 4.550 -0.004 0.000 0.345 49 Y C -0.150 175.811 175.900 0.100 0.000 1.014 49 Y CA -1.936 56.165 58.100 0.001 0.000 1.063 49 Y CB 0.444 38.880 38.460 -0.039 0.000 1.272 49 Y HN 0.545 nan 8.280 nan 0.000 0.477 50 Y N 2.290 122.549 120.300 -0.069 0.000 3.078 50 Y HA -0.320 4.227 4.550 -0.004 0.000 0.202 50 Y C 1.003 176.809 175.900 -0.158 0.000 1.322 50 Y CA 1.408 59.400 58.100 -0.181 0.000 1.118 50 Y CB -1.706 36.642 38.460 -0.186 0.000 1.343 50 Y HN 1.088 nan 8.280 nan 0.000 0.499 51 T N -2.749 111.737 114.554 -0.114 0.000 12.380 51 T HA -0.345 4.002 4.350 -0.004 0.000 0.415 51 T C 0.925 175.678 174.700 0.089 0.000 1.471 51 T CA 2.899 65.013 62.100 0.024 0.000 2.420 51 T CB -1.584 67.296 68.868 0.020 0.000 2.818 51 T HN 1.227 nan 8.240 nan 0.000 0.798 52 S N -0.305 115.381 115.700 -0.023 0.000 2.817 52 S HA 0.345 4.812 4.470 -0.004 0.000 0.262 52 S C 0.078 174.630 174.600 -0.080 0.000 1.051 52 S CA -0.713 57.480 58.200 -0.013 0.000 1.185 52 S CB 0.691 63.883 63.200 -0.014 0.000 1.152 52 S HN 0.406 nan 8.310 nan 0.000 0.653 53 R N 2.142 122.496 120.500 -0.242 0.000 2.221 53 R HA 0.486 4.823 4.340 -0.004 0.000 0.327 53 R C -0.325 175.823 176.300 -0.253 0.000 1.033 53 R CA -0.465 55.401 56.100 -0.389 0.000 0.887 53 R CB 0.381 30.126 30.300 -0.924 0.000 1.057 53 R HN 0.378 nan 8.270 nan 0.000 0.455 54 L N 2.845 124.053 121.223 -0.025 0.000 2.417 54 L HA 0.229 4.567 4.340 -0.004 0.000 0.268 54 L C 1.372 178.407 176.870 0.274 0.000 1.158 54 L CA -0.029 54.875 54.840 0.107 0.000 0.819 54 L CB 0.418 42.529 42.059 0.086 0.000 1.112 54 L HN 0.510 nan 8.230 nan 0.000 0.458 55 H N 0.668 119.839 119.070 0.169 0.000 3.047 55 H HA 0.297 4.850 4.556 -0.005 0.000 0.253 55 H C -0.273 175.103 175.328 0.079 0.000 1.587 55 H CA -0.856 55.298 56.048 0.178 0.000 1.652 55 H CB 1.702 31.560 29.762 0.159 0.000 1.618 55 H HN 0.536 nan 8.280 nan 0.000 0.956 56 S N -0.491 114.924 115.700 -0.475 0.000 2.498 56 S HA 0.167 4.634 4.470 -0.004 0.000 0.281 56 S C 0.929 175.475 174.600 -0.090 0.000 1.265 56 S CA 0.488 58.503 58.200 -0.308 0.000 1.071 56 S CB 0.254 63.228 63.200 -0.376 0.000 0.894 56 S HN 0.884 nan 8.310 nan 0.000 0.491 57 G N 2.167 110.934 108.800 -0.054 0.000 2.166 57 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.260 57 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.260 57 G C 0.149 175.049 174.900 0.001 0.000 0.986 57 G CA 0.093 45.184 45.100 -0.015 0.000 0.683 57 G HN 0.713 nan 8.290 nan 0.000 0.527 58 V N 2.131 122.041 119.914 -0.007 0.000 2.470 58 V HA 0.332 4.450 4.120 -0.004 0.000 0.276 58 V C -0.965 175.168 176.094 0.065 0.000 1.040 58 V CA -1.102 61.181 62.300 -0.029 0.000 1.008 58 V CB 0.951 32.727 31.823 -0.078 0.000 0.990 58 V HN 0.197 nan 8.190 nan 0.000 0.477 59 P HA 0.159 nan 4.420 nan 0.000 0.269 59 P C 0.763 178.202 177.300 0.233 0.000 1.215 59 P CA -0.059 63.163 63.100 0.203 0.000 0.780 59 P CB 0.533 32.389 31.700 0.260 0.000 0.898 60 S N 0.985 116.766 115.700 0.134 0.000 2.507 60 S HA -0.098 4.370 4.470 -0.004 0.000 0.235 60 S C 1.521 176.168 174.600 0.080 0.000 0.988 60 S CA 0.732 58.991 58.200 0.099 0.000 0.944 60 S CB -0.466 62.766 63.200 0.054 0.000 0.762 60 S HN 0.425 nan 8.310 nan 0.000 0.526 61 R N 0.035 120.576 120.500 0.068 0.000 2.193 61 R HA 0.017 4.354 4.340 -0.004 0.000 0.229 61 R C -0.240 175.967 176.300 -0.154 0.000 1.110 61 R CA 0.634 56.691 56.100 -0.072 0.000 0.988 61 R CB -0.182 30.020 30.300 -0.164 0.000 0.871 61 R HN 0.317 nan 8.270 nan 0.000 0.458 62 F N 0.724 120.660 119.950 -0.023 0.000 2.396 62 F HA 0.132 4.657 4.527 -0.004 0.000 0.343 62 F C 0.751 176.526 175.800 -0.041 0.000 1.104 62 F CA -0.160 57.816 58.000 -0.040 0.000 1.161 62 F CB 1.311 40.307 39.000 -0.006 0.000 1.146 62 F HN -0.090 nan 8.300 nan 0.000 0.522 63 S N 1.291 117.042 115.700 0.084 0.000 2.618 63 S HA 0.929 5.396 4.470 -0.004 0.000 0.277 63 S C -0.704 173.906 174.600 0.016 0.000 1.138 63 S CA -0.851 57.376 58.200 0.044 0.000 0.844 63 S CB 1.775 64.975 63.200 0.000 0.000 1.127 63 S HN 0.913 nan 8.310 nan 0.000 0.474 64 G N 0.310 109.133 108.800 0.038 0.000 2.591 64 G HA2 0.686 4.643 3.960 -0.004 0.000 0.306 64 G HA3 0.686 4.643 3.960 -0.004 0.000 0.306 64 G C -0.802 174.150 174.900 0.087 0.000 1.334 64 G CA -0.549 44.598 45.100 0.079 0.000 0.981 64 G HN 1.425 nan 8.290 nan 0.000 0.491 65 S N -0.325 115.454 115.700 0.131 0.000 2.599 65 S HA 0.948 5.416 4.470 -0.004 0.000 0.287 65 S C -0.290 174.381 174.600 0.118 0.000 1.105 65 S CA -0.402 57.848 58.200 0.082 0.000 0.899 65 S CB 2.321 65.533 63.200 0.021 0.000 1.100 65 S HN 1.906 nan 8.310 nan 0.000 0.482 66 G N -0.310 108.458 108.800 -0.053 0.000 2.702 66 G HA2 0.496 4.453 3.960 -0.004 0.000 0.296 66 G HA3 0.496 4.453 3.960 -0.004 0.000 0.296 66 G C -0.060 174.584 174.900 -0.427 0.000 1.463 66 G CA -0.093 44.762 45.100 -0.409 0.000 0.890 66 G HN 1.368 nan 8.290 nan 0.000 0.534 67 S N -0.435 114.889 115.700 -0.627 0.000 2.526 67 S HA 0.476 4.944 4.470 -0.004 0.000 0.220 67 S C 1.673 176.112 174.600 -0.269 0.000 1.017 67 S CA 0.970 58.976 58.200 -0.324 0.000 0.930 67 S CB 0.613 63.691 63.200 -0.205 0.000 0.856 67 S HN 2.613 nan 8.310 nan 0.000 0.497 68 G N 1.136 109.675 108.800 -0.434 0.000 2.307 68 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.210 68 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.210 68 G C 1.012 175.973 174.900 0.102 0.000 1.005 68 G CA 0.821 45.908 45.100 -0.021 0.000 0.634 68 G HN 1.164 nan 8.290 nan 0.000 0.496 69 T N -2.837 111.678 114.554 -0.064 0.000 2.989 69 T HA 0.432 4.780 4.350 -0.004 0.000 0.250 69 T C 0.520 175.137 174.700 -0.139 0.000 0.981 69 T CA 0.971 63.086 62.100 0.025 0.000 0.980 69 T CB 0.495 69.381 68.868 0.030 0.000 1.133 69 T HN 0.480 nan 8.240 nan 0.000 0.489 70 H N 0.030 118.935 119.070 -0.274 0.000 2.529 70 H HA 0.707 5.260 4.556 -0.004 0.000 0.348 70 H C -1.473 173.577 175.328 -0.463 0.000 1.079 70 H CA -0.905 55.047 56.048 -0.161 0.000 1.198 70 H CB 1.100 30.804 29.762 -0.097 0.000 1.521 70 H HN 0.183 nan 8.280 nan 0.000 0.514 71 F N 0.534 120.598 119.950 0.191 0.000 2.613 71 F HA 0.633 5.158 4.527 -0.004 0.000 0.314 71 F C -0.327 175.677 175.800 0.340 0.000 1.075 71 F CA -0.777 57.362 58.000 0.232 0.000 0.945 71 F CB 2.298 41.417 39.000 0.199 0.000 1.310 71 F HN 0.562 nan 8.300 nan 0.000 0.467 72 S N 1.376 117.388 115.700 0.519 0.000 2.537 72 S HA 0.710 5.177 4.470 -0.004 0.000 0.270 72 S C -1.793 172.802 174.600 -0.008 0.000 1.142 72 S CA -0.849 57.520 58.200 0.281 0.000 0.870 72 S CB 1.691 64.948 63.200 0.095 0.000 1.112 72 S HN 0.878 nan 8.310 nan 0.000 0.466 73 L N 2.050 122.909 121.223 -0.607 0.000 2.295 73 L HA 0.771 5.108 4.340 -0.004 0.000 0.285 73 L C -0.928 175.685 176.870 -0.428 0.000 1.035 73 L CA 0.071 54.450 54.840 -0.767 0.000 0.806 73 L CB 1.675 42.853 42.059 -1.467 0.000 1.214 73 L HN 0.906 nan 8.230 nan 0.000 0.426 74 T N 6.086 120.478 114.554 -0.271 0.000 2.824 74 T HA 0.541 4.888 4.350 -0.004 0.000 0.282 74 T C -0.306 174.205 174.700 -0.314 0.000 0.993 74 T CA -0.228 61.725 62.100 -0.245 0.000 0.967 74 T CB 1.189 69.963 68.868 -0.156 0.000 0.960 74 T HN 0.398 nan 8.240 nan 0.000 0.441 75 I N 2.772 123.100 120.570 -0.403 0.000 2.339 75 I HA 0.204 4.371 4.170 -0.004 0.000 0.290 75 I C 1.671 177.594 176.117 -0.322 0.000 0.994 75 I CA -0.534 60.445 61.300 -0.534 0.000 1.191 75 I CB 1.767 39.374 38.000 -0.654 0.000 1.343 75 I HN 0.776 nan 8.210 nan 0.000 0.458 76 S N 4.514 120.056 115.700 -0.263 0.000 2.368 76 S HA -0.061 4.406 4.470 -0.004 0.000 0.224 76 S C 0.535 175.048 174.600 -0.145 0.000 1.029 76 S CA 0.783 58.884 58.200 -0.165 0.000 0.988 76 S CB -0.324 62.804 63.200 -0.120 0.000 0.838 76 S HN 0.771 nan 8.310 nan 0.000 0.462 77 N N 0.779 119.383 118.700 -0.160 0.000 2.581 77 N HA 0.453 5.191 4.740 -0.004 0.000 0.279 77 N C -1.803 173.626 175.510 -0.135 0.000 1.124 77 N CA -0.450 52.527 53.050 -0.121 0.000 0.833 77 N CB 1.633 40.070 38.487 -0.085 0.000 1.338 77 N HN 0.186 nan 8.380 nan 0.000 0.533 78 L N 1.664 122.808 121.223 -0.132 0.000 2.540 78 L HA 0.118 4.455 4.340 -0.004 0.000 0.276 78 L C 0.037 176.861 176.870 -0.077 0.000 1.212 78 L CA 0.980 55.746 54.840 -0.123 0.000 0.893 78 L CB 0.139 42.136 42.059 -0.105 0.000 1.138 78 L HN 0.475 nan 8.230 nan 0.000 0.491 79 E N 2.900 123.068 120.200 -0.054 0.000 2.263 79 E HA 0.114 4.461 4.350 -0.004 0.000 0.264 79 E C 0.027 176.630 176.600 0.005 0.000 0.923 79 E CA -0.655 55.735 56.400 -0.017 0.000 0.802 79 E CB 1.659 31.363 29.700 0.007 0.000 1.228 79 E HN 0.568 nan 8.360 nan 0.000 0.417 80 Q N 1.546 121.347 119.800 0.003 0.000 2.112 80 Q HA -0.238 4.099 4.340 -0.004 0.000 0.206 80 Q C 1.587 177.606 176.000 0.031 0.000 0.987 80 Q CA 2.404 58.209 55.803 0.004 0.000 0.858 80 Q CB -0.068 28.666 28.738 -0.006 0.000 0.905 80 Q HN 0.647 nan 8.270 nan 0.000 0.420 81 E N -1.113 119.119 120.200 0.053 0.000 2.478 81 E HA -0.150 4.197 4.350 -0.004 0.000 0.198 81 E C 0.351 177.029 176.600 0.130 0.000 1.046 81 E CA 0.981 57.428 56.400 0.078 0.000 0.870 81 E CB -0.050 29.700 29.700 0.082 0.000 0.818 81 E HN 0.345 nan 8.360 nan 0.000 0.527 82 D N 1.163 121.654 120.400 0.152 0.000 2.349 82 D HA 0.095 4.733 4.640 -0.004 0.000 0.224 82 D C 0.575 177.042 176.300 0.279 0.000 1.029 82 D CA 0.169 54.325 54.000 0.261 0.000 0.879 82 D CB 0.000 40.913 40.800 0.188 0.000 0.906 82 D HN 0.313 nan 8.370 nan 0.000 0.528 83 I N 0.946 121.616 120.570 0.166 0.000 2.752 83 I HA 0.227 4.394 4.170 -0.004 0.000 0.289 83 I C 1.327 177.534 176.117 0.150 0.000 1.197 83 I CA 0.581 61.970 61.300 0.148 0.000 1.432 83 I CB 0.429 38.474 38.000 0.075 0.000 1.359 83 I HN 0.017 nan 8.210 nan 0.000 0.571 84 G N 4.152 113.058 108.800 0.176 0.000 2.343 84 G HA2 0.150 4.107 3.960 -0.004 0.000 0.289 84 G HA3 0.150 4.107 3.960 -0.004 0.000 0.289 84 G C -1.222 173.729 174.900 0.085 0.000 1.295 84 G CA -0.782 44.357 45.100 0.065 0.000 0.869 84 G HN 0.424 nan 8.290 nan 0.000 0.522 85 T N 0.761 115.286 114.554 -0.048 0.000 2.779 85 T HA 0.622 4.969 4.350 -0.004 0.000 0.280 85 T C -1.370 173.194 174.700 -0.227 0.000 0.987 85 T CA -0.005 62.050 62.100 -0.074 0.000 0.966 85 T CB 0.958 69.761 68.868 -0.107 0.000 0.933 85 T HN 0.375 nan 8.240 nan 0.000 0.442 86 Y N 2.305 122.511 120.300 -0.156 0.000 2.331 86 Y HA 0.598 5.145 4.550 -0.004 0.000 0.338 86 Y C -0.407 175.495 175.900 0.004 0.000 0.992 86 Y CA -1.294 56.850 58.100 0.074 0.000 1.121 86 Y CB 0.854 39.410 38.460 0.160 0.000 1.184 86 Y HN 0.548 nan 8.280 nan 0.000 0.469 87 F N 2.362 122.627 119.950 0.526 0.000 2.495 87 F HA 0.557 5.082 4.527 -0.003 0.000 0.327 87 F C 0.128 176.135 175.800 0.345 0.000 1.103 87 F CA -1.200 57.051 58.000 0.417 0.000 0.949 87 F CB 1.098 40.294 39.000 0.328 0.000 1.142 87 F HN 0.531 nan 8.300 nan 0.000 0.457 88 c N 1.591 120.286 118.600 0.158 0.000 2.382 88 c HA 0.700 5.267 4.570 -0.004 0.000 0.363 88 c C -0.444 173.656 174.090 0.018 0.000 1.213 88 c CA -0.524 55.565 56.329 -0.399 0.000 2.363 88 c CB 0.990 42.899 42.510 -1.001 0.000 2.397 88 c HN 1.006 nan 8.230 nan 0.000 0.573 89 H N 1.812 120.698 119.070 -0.307 0.000 3.083 89 H HA 0.414 4.967 4.556 -0.004 0.000 0.339 89 H C -1.333 173.725 175.328 -0.449 0.000 1.020 89 H CA -0.152 55.673 56.048 -0.371 0.000 1.360 89 H CB 1.598 31.290 29.762 -0.117 0.000 1.811 89 H HN 0.928 nan 8.280 nan 0.000 0.493 90 Q N 3.428 122.840 119.800 -0.647 0.000 2.257 90 Q HA 0.227 4.565 4.340 -0.004 0.000 0.255 90 Q C -0.795 174.678 176.000 -0.879 0.000 0.920 90 Q CA -0.468 54.945 55.803 -0.650 0.000 0.927 90 Q CB 1.533 30.047 28.738 -0.373 0.000 1.229 90 Q HN 0.666 nan 8.270 nan 0.000 0.433 91 D N 1.481 121.375 120.400 -0.845 0.000 2.804 91 D HA 0.036 4.674 4.640 -0.004 0.000 0.308 91 D C 0.435 176.428 176.300 -0.512 0.000 1.371 91 D CA 0.156 53.522 54.000 -1.058 0.000 0.823 91 D CB -0.185 39.835 40.800 -1.300 0.000 1.126 91 D HN 0.673 nan 8.370 nan 0.000 0.467 92 T N -1.221 113.111 114.554 -0.370 0.000 2.699 92 T HA -0.185 4.162 4.350 -0.004 0.000 0.268 92 T C 0.848 175.374 174.700 -0.290 0.000 1.036 92 T CA 1.332 63.154 62.100 -0.464 0.000 1.147 92 T CB -0.401 68.310 68.868 -0.261 0.000 0.862 92 T HN 0.588 nan 8.240 nan 0.000 0.446 93 K N -0.709 119.678 120.400 -0.022 0.000 2.736 93 K HA 0.476 4.793 4.320 -0.004 0.000 0.290 93 K C -3.698 173.004 176.600 0.171 0.000 1.033 93 K CA -2.063 54.283 56.287 0.099 0.000 0.852 93 K CB 0.207 32.694 32.500 -0.022 0.000 1.494 93 K HN -0.205 nan 8.250 nan 0.000 0.378 94 P HA 0.111 nan 4.420 nan 0.000 0.266 94 P C -2.340 174.933 177.300 -0.045 0.000 1.195 94 P CA -0.491 62.519 63.100 -0.150 0.000 0.768 94 P CB -0.255 31.319 31.700 -0.209 0.000 0.838 95 P HA 0.197 nan 4.420 nan 0.000 0.292 95 P C -0.884 176.470 177.300 0.090 0.000 1.287 95 P CA -0.332 62.746 63.100 -0.036 0.000 0.800 95 P CB 0.399 32.091 31.700 -0.013 0.000 0.945 96 Y N 1.257 121.543 120.300 -0.024 0.000 2.480 96 Y HA 0.320 4.868 4.550 -0.004 0.000 0.338 96 Y C 1.613 177.473 175.900 -0.068 0.000 1.220 96 Y CA -0.303 57.763 58.100 -0.056 0.000 1.430 96 Y CB -0.009 38.472 38.460 0.036 0.000 1.311 96 Y HN 0.382 nan 8.280 nan 0.000 0.575 97 T N -0.464 114.096 114.554 0.010 0.000 2.906 97 T HA 0.811 5.158 4.350 -0.004 0.000 0.295 97 T C -1.144 173.461 174.700 -0.157 0.000 1.075 97 T CA -0.905 61.200 62.100 0.008 0.000 1.005 97 T CB 1.649 70.538 68.868 0.036 0.000 1.136 97 T HN 0.209 nan 8.240 nan 0.000 0.498 98 F N -0.199 119.812 119.950 0.102 0.000 2.577 98 F HA 0.694 5.218 4.527 -0.005 0.000 0.318 98 F C 1.053 176.913 175.800 0.099 0.000 1.065 98 F CA -0.751 57.312 58.000 0.104 0.000 0.929 98 F CB 2.037 41.064 39.000 0.044 0.000 1.237 98 F HN 1.031 nan 8.300 nan 0.000 0.468 99 G N -0.111 108.874 108.800 0.309 0.000 2.606 99 G HA2 0.337 4.294 3.960 -0.004 0.000 0.252 99 G HA3 0.337 4.294 3.960 -0.004 0.000 0.252 99 G C 0.594 175.717 174.900 0.371 0.000 1.206 99 G CA -0.109 45.142 45.100 0.251 0.000 0.861 99 G HN 0.760 nan 8.290 nan 0.000 0.561 100 S N -0.657 115.204 115.700 0.268 0.000 2.603 100 S HA 0.429 4.897 4.470 -0.004 0.000 0.220 100 S C 1.158 175.904 174.600 0.243 0.000 0.967 100 S CA 0.502 58.869 58.200 0.278 0.000 0.920 100 S CB -0.461 62.840 63.200 0.168 0.000 0.773 100 S HN 2.341 nan 8.310 nan 0.000 0.529 101 G N -0.141 108.708 108.800 0.081 0.000 2.712 101 G HA2 0.033 3.990 3.960 -0.004 0.000 0.686 101 G HA3 0.033 3.990 3.960 -0.004 0.000 0.686 101 G C -0.699 174.103 174.900 -0.163 0.000 1.181 101 G CA -0.603 44.236 45.100 -0.436 0.000 0.762 101 G HN 0.398 nan 8.290 nan 0.000 0.641 102 T N 2.081 116.563 114.554 -0.121 0.000 2.815 102 T HA 0.487 4.834 4.350 -0.004 0.000 0.289 102 T C 0.306 175.027 174.700 0.035 0.000 1.000 102 T CA -0.568 61.538 62.100 0.009 0.000 0.958 102 T CB 1.473 70.387 68.868 0.077 0.000 0.944 102 T HN 0.696 nan 8.240 nan 0.000 0.442 103 K N 3.544 123.961 120.400 0.028 0.000 2.312 103 K HA 0.377 4.695 4.320 -0.004 0.000 0.287 103 K C -0.722 175.938 176.600 0.101 0.000 1.062 103 K CA -0.707 55.621 56.287 0.069 0.000 0.934 103 K CB 0.351 32.882 32.500 0.051 0.000 1.027 103 K HN 0.309 nan 8.250 nan 0.000 0.478 104 L N 4.616 125.936 121.223 0.162 0.000 2.265 104 L HA 0.303 4.641 4.340 -0.004 0.000 0.289 104 L C -0.543 176.405 176.870 0.129 0.000 1.033 104 L CA 0.158 55.076 54.840 0.131 0.000 0.814 104 L CB 1.174 43.327 42.059 0.156 0.000 1.203 104 L HN 0.702 nan 8.230 nan 0.000 0.423 105 E N 4.707 124.973 120.200 0.110 0.000 2.202 105 E HA 0.348 4.696 4.350 -0.004 0.000 0.272 105 E C -1.070 175.590 176.600 0.099 0.000 0.951 105 E CA -0.937 55.544 56.400 0.136 0.000 0.813 105 E CB 1.398 31.218 29.700 0.200 0.000 1.151 105 E HN 0.481 nan 8.360 nan 0.000 0.398 106 I N 3.772 124.386 120.570 0.074 0.000 2.352 106 I HA 0.149 4.316 4.170 -0.004 0.000 0.290 106 I C 0.497 176.600 176.117 -0.024 0.000 1.036 106 I CA -0.150 61.151 61.300 0.002 0.000 1.336 106 I CB 0.615 38.582 38.000 -0.054 0.000 1.407 106 I HN 0.475 nan 8.210 nan 0.000 0.497 107 K N 7.376 127.763 120.400 -0.022 0.000 2.339 107 K HA 0.280 4.597 4.320 -0.004 0.000 0.286 107 K C -0.221 176.219 176.600 -0.266 0.000 1.050 107 K CA -0.356 55.902 56.287 -0.048 0.000 0.956 107 K CB 1.054 33.592 32.500 0.063 0.000 0.990 107 K HN 0.593 nan 8.250 nan 0.000 0.475 108 R N 2.270 122.372 120.500 -0.664 0.000 2.888 108 R HA 0.465 4.802 4.340 -0.004 0.000 0.266 108 R C -1.102 175.007 176.300 -0.320 0.000 1.020 108 R CA -0.807 54.924 56.100 -0.614 0.000 0.963 108 R CB 1.783 31.472 30.300 -1.019 0.000 1.197 108 R HN 0.772 nan 8.270 nan 0.000 0.481 109 A N 1.836 124.574 122.820 -0.137 0.000 2.498 109 A HA 0.092 4.409 4.320 -0.004 0.000 0.239 109 A C -0.590 177.067 177.584 0.121 0.000 1.068 109 A CA -0.057 51.985 52.037 0.008 0.000 0.766 109 A CB 0.044 19.050 19.000 0.009 0.000 1.003 109 A HN 0.636 nan 8.150 nan 0.000 0.497 110 D N 0.745 121.270 120.400 0.208 0.000 2.488 110 D HA 0.408 5.046 4.640 -0.004 0.000 0.238 110 D C 0.157 176.610 176.300 0.255 0.000 1.138 110 D CA 1.535 55.717 54.000 0.303 0.000 0.873 110 D CB 0.817 41.745 40.800 0.213 0.000 1.183 110 D HN 0.741 nan 8.370 nan 0.000 0.458 111 A N 1.353 124.376 122.820 0.338 0.000 2.381 111 A HA 0.684 5.001 4.320 -0.004 0.000 0.299 111 A C -0.382 177.353 177.584 0.252 0.000 1.049 111 A CA -0.718 51.466 52.037 0.246 0.000 0.715 111 A CB 1.452 20.574 19.000 0.204 0.000 1.222 111 A HN 0.544 nan 8.150 nan 0.000 0.428 112 A N 3.946 126.862 122.820 0.160 0.000 2.388 112 A HA 0.717 5.034 4.320 -0.004 0.000 0.257 112 A C -2.216 175.376 177.584 0.014 0.000 1.095 112 A CA -1.283 50.802 52.037 0.080 0.000 0.791 112 A CB -0.296 18.746 19.000 0.070 0.000 1.029 112 A HN 0.607 nan 8.150 nan 0.000 0.489 113 P HA 0.214 nan 4.420 nan 0.000 0.274 113 P C -0.487 176.773 177.300 -0.067 0.000 1.231 113 P CA 0.033 63.091 63.100 -0.069 0.000 0.790 113 P CB 0.658 32.171 31.700 -0.312 0.000 0.951 114 T N 1.527 116.051 114.554 -0.051 0.000 2.767 114 T HA 0.333 4.680 4.350 -0.004 0.000 0.288 114 T C 0.074 174.718 174.700 -0.093 0.000 0.963 114 T CA -0.347 61.723 62.100 -0.050 0.000 1.019 114 T CB 0.511 69.374 68.868 -0.008 0.000 0.923 114 T HN 0.091 nan 8.240 nan 0.000 0.468 115 V N 3.308 123.173 119.914 -0.082 0.000 2.435 115 V HA 0.588 4.705 4.120 -0.004 0.000 0.290 115 V C 0.084 176.146 176.094 -0.052 0.000 1.030 115 V CA -0.658 61.585 62.300 -0.095 0.000 0.881 115 V CB 1.794 33.543 31.823 -0.123 0.000 0.983 115 V HN 0.930 nan 8.190 nan 0.000 0.445 116 S N 4.441 120.132 115.700 -0.015 0.000 2.526 116 S HA 0.711 5.178 4.470 -0.004 0.000 0.293 116 S C -0.683 173.809 174.600 -0.180 0.000 1.092 116 S CA -0.439 57.688 58.200 -0.122 0.000 0.980 116 S CB 1.946 65.091 63.200 -0.092 0.000 1.048 116 S HN 0.673 nan 8.310 nan 0.000 0.483 117 I N 2.518 122.903 120.570 -0.309 0.000 2.474 117 I HA 0.581 4.748 4.170 -0.004 0.000 0.294 117 I C -1.870 174.018 176.117 -0.383 0.000 1.005 117 I CA -1.023 60.204 61.300 -0.122 0.000 1.113 117 I CB 0.912 39.004 38.000 0.153 0.000 1.289 117 I HN 0.541 nan 8.210 nan 0.000 0.436 118 F N 7.703 127.725 119.950 0.119 0.000 2.445 118 F HA 0.504 5.029 4.527 -0.004 0.000 0.348 118 F C -2.215 173.502 175.800 -0.138 0.000 1.125 118 F CA -2.231 55.746 58.000 -0.040 0.000 0.983 118 F CB 1.050 40.038 39.000 -0.019 0.000 1.198 118 F HN 0.256 nan 8.300 nan 0.000 0.436 119 P HA 0.143 nan 4.420 nan 0.000 0.271 119 P C -2.495 174.680 177.300 -0.208 0.000 1.233 119 P CA -1.014 61.790 63.100 -0.494 0.000 0.789 119 P CB -0.046 31.152 31.700 -0.836 0.000 0.951 120 P HA 0.021 nan 4.420 nan 0.000 0.268 120 P C -0.140 177.048 177.300 -0.186 0.000 1.208 120 P CA 0.126 63.056 63.100 -0.283 0.000 0.777 120 P CB 0.105 31.491 31.700 -0.523 0.000 0.875 121 S N 0.104 115.719 115.700 -0.141 0.000 2.592 121 S HA 0.131 4.598 4.470 -0.004 0.000 0.271 121 S C 1.491 176.040 174.600 -0.084 0.000 1.326 121 S CA 0.145 58.287 58.200 -0.096 0.000 1.024 121 S CB 0.536 63.685 63.200 -0.085 0.000 0.921 121 S HN 0.506 nan 8.310 nan 0.000 0.527 122 S N 0.919 116.588 115.700 -0.052 0.000 2.400 122 S HA -0.203 4.264 4.470 -0.004 0.000 0.232 122 S C 1.402 175.980 174.600 -0.037 0.000 1.025 122 S CA 1.258 59.438 58.200 -0.032 0.000 0.993 122 S CB -0.844 62.346 63.200 -0.016 0.000 0.808 122 S HN 0.825 nan 8.310 nan 0.000 0.478 123 E N 0.946 121.119 120.200 -0.044 0.000 2.058 123 E HA -0.222 4.126 4.350 -0.004 0.000 0.194 123 E C 2.401 178.971 176.600 -0.049 0.000 0.997 123 E CA 1.430 57.804 56.400 -0.043 0.000 0.801 123 E CB -0.238 29.435 29.700 -0.045 0.000 0.746 123 E HN 0.730 nan 8.360 nan 0.000 0.450 124 Q N 0.609 120.368 119.800 -0.068 0.000 2.046 124 Q HA -0.155 4.183 4.340 -0.004 0.000 0.200 124 Q C 2.360 178.318 176.000 -0.071 0.000 0.975 124 Q CA 0.899 56.656 55.803 -0.077 0.000 0.836 124 Q CB 0.012 28.686 28.738 -0.106 0.000 0.896 124 Q HN 0.267 nan 8.270 nan 0.000 0.428 125 L N -0.203 120.973 121.223 -0.078 0.000 2.042 125 L HA -0.204 4.133 4.340 -0.004 0.000 0.210 125 L C 2.648 179.507 176.870 -0.018 0.000 1.076 125 L CA 1.664 56.473 54.840 -0.052 0.000 0.749 125 L CB -0.666 41.373 42.059 -0.033 0.000 0.893 125 L HN 0.302 nan 8.230 nan 0.000 0.432 126 T N -1.769 112.774 114.554 -0.017 0.000 3.007 126 T HA -0.103 4.244 4.350 -0.004 0.000 0.270 126 T C 1.733 176.427 174.700 -0.011 0.000 1.107 126 T CA 1.361 63.456 62.100 -0.008 0.000 1.118 126 T CB -0.020 68.843 68.868 -0.008 0.000 0.889 126 T HN 0.234 nan 8.240 nan 0.000 0.506 127 S N -0.709 114.980 115.700 -0.019 0.000 2.556 127 S HA 0.415 4.882 4.470 -0.004 0.000 0.216 127 S C 1.520 176.110 174.600 -0.016 0.000 0.970 127 S CA 0.458 58.647 58.200 -0.019 0.000 0.912 127 S CB 0.356 63.541 63.200 -0.025 0.000 0.790 127 S HN 0.775 nan 8.310 nan 0.000 0.504 128 G N 0.794 109.585 108.800 -0.014 0.000 2.213 128 G HA2 -0.136 3.821 3.960 -0.004 0.000 0.226 128 G HA3 -0.136 3.821 3.960 -0.004 0.000 0.226 128 G C 0.260 175.153 174.900 -0.012 0.000 0.992 128 G CA -0.335 44.762 45.100 -0.006 0.000 0.632 128 G HN 0.784 nan 8.290 nan 0.000 0.511 129 G N -0.585 108.194 108.800 -0.035 0.000 2.491 129 G HA2 0.857 4.815 3.960 -0.004 0.000 0.327 129 G HA3 0.857 4.815 3.960 -0.004 0.000 0.327 129 G C -0.339 174.499 174.900 -0.103 0.000 1.189 129 G CA -0.029 45.039 45.100 -0.054 0.000 0.956 129 G HN 1.666 nan 8.290 nan 0.000 0.491 130 A N 0.393 123.131 122.820 -0.137 0.000 2.547 130 A HA 0.673 4.991 4.320 -0.004 0.000 0.279 130 A C -0.355 177.079 177.584 -0.250 0.000 1.088 130 A CA -0.459 51.411 52.037 -0.278 0.000 0.796 130 A CB 1.090 19.842 19.000 -0.412 0.000 1.308 130 A HN 0.744 nan 8.150 nan 0.000 0.415 131 S N 0.854 116.414 115.700 -0.234 0.000 2.475 131 S HA 0.655 5.122 4.470 -0.004 0.000 0.298 131 S C -0.147 174.343 174.600 -0.184 0.000 1.119 131 S CA -0.556 57.533 58.200 -0.185 0.000 1.085 131 S CB 1.576 64.703 63.200 -0.123 0.000 1.028 131 S HN 0.704 nan 8.310 nan 0.000 0.489 132 V N 3.320 123.131 119.914 -0.172 0.000 2.417 132 V HA 0.504 4.622 4.120 -0.004 0.000 0.291 132 V C -0.388 175.783 176.094 0.129 0.000 1.024 132 V CA -0.707 61.577 62.300 -0.026 0.000 0.861 132 V CB 1.535 33.319 31.823 -0.066 0.000 0.985 132 V HN 0.662 nan 8.190 nan 0.000 0.436 133 V N 3.754 123.885 119.914 0.361 0.000 2.417 133 V HA 0.374 4.491 4.120 -0.004 0.000 0.291 133 V C -0.173 176.304 176.094 0.638 0.000 1.024 133 V CA -0.464 62.118 62.300 0.471 0.000 0.861 133 V CB 1.762 33.764 31.823 0.299 0.000 0.985 133 V HN 1.029 nan 8.190 nan 0.000 0.436 134 c N 6.769 125.726 118.600 0.595 0.000 2.281 134 c HA 0.697 5.265 4.570 -0.004 0.000 0.325 134 c C -0.597 173.680 174.090 0.312 0.000 1.282 134 c CA -0.682 55.820 56.329 0.288 0.000 1.640 134 c CB -0.225 42.200 42.510 -0.143 0.000 2.288 134 c HN 0.765 nan 8.230 nan 0.000 0.507 135 F N 7.185 127.221 119.950 0.144 0.000 2.449 135 F HA 0.751 5.275 4.527 -0.004 0.000 0.342 135 F C -1.197 174.639 175.800 0.060 0.000 1.127 135 F CA -1.080 57.003 58.000 0.138 0.000 0.975 135 F CB 0.954 40.129 39.000 0.291 0.000 1.146 135 F HN 0.371 nan 8.300 nan 0.000 0.444 136 L N 6.112 127.020 121.223 -0.524 0.000 2.298 136 L HA 0.411 4.748 4.340 -0.004 0.000 0.284 136 L C -0.525 176.020 176.870 -0.542 0.000 1.013 136 L CA -0.486 54.079 54.840 -0.458 0.000 0.824 136 L CB 1.024 42.852 42.059 -0.385 0.000 1.221 136 L HN 0.538 nan 8.230 nan 0.000 0.418 137 N N 3.490 121.920 118.700 -0.451 0.000 2.372 137 N HA 0.361 5.098 4.740 -0.004 0.000 0.291 137 N C -0.705 174.786 175.510 -0.032 0.000 1.024 137 N CA -0.280 52.549 53.050 -0.369 0.000 0.873 137 N CB 0.901 39.225 38.487 -0.272 0.000 1.206 137 N HN 0.430 nan 8.380 nan 0.000 0.486 138 N N 1.814 120.473 118.700 -0.068 0.000 2.699 138 N HA -0.210 4.527 4.740 -0.004 0.000 0.257 138 N C -1.269 174.259 175.510 0.030 0.000 1.077 138 N CA 0.805 53.823 53.050 -0.054 0.000 0.702 138 N CB -1.654 36.834 38.487 0.000 0.000 0.886 138 N HN 0.478 nan 8.380 nan 0.000 0.549 139 F N -1.314 118.652 119.950 0.028 0.000 2.611 139 F HA 0.843 5.367 4.527 -0.004 0.000 0.324 139 F C -0.531 175.422 175.800 0.255 0.000 1.061 139 F CA -1.373 56.633 58.000 0.010 0.000 0.954 139 F CB 1.390 40.212 39.000 -0.295 0.000 1.301 139 F HN 0.035 nan 8.300 nan 0.000 0.482 140 Y N 2.090 122.626 120.300 0.393 0.000 2.482 140 Y HA 0.552 5.099 4.550 -0.005 0.000 0.334 140 Y C -2.972 173.242 175.900 0.524 0.000 1.091 140 Y CA -2.256 56.100 58.100 0.427 0.000 1.027 140 Y CB 2.629 41.237 38.460 0.246 0.000 1.306 140 Y HN 0.527 nan 8.280 nan 0.000 0.446 141 P HA 0.155 nan 4.420 nan 0.000 0.277 141 P C -0.095 177.164 177.300 -0.068 0.000 1.271 141 P CA -0.212 62.368 63.100 -0.866 0.000 0.795 141 P CB 1.456 32.758 31.700 -0.664 0.000 1.101 142 K N -0.373 119.826 120.400 -0.334 0.000 2.097 142 K HA -0.148 4.169 4.320 -0.004 0.000 0.206 142 K C 0.418 177.107 176.600 0.147 0.000 1.049 142 K CA 1.012 57.118 56.287 -0.301 0.000 0.933 142 K CB -0.539 31.377 32.500 -0.975 0.000 0.717 142 K HN 0.425 nan 8.250 nan 0.000 0.442 143 D N 0.971 121.366 120.400 -0.009 0.000 2.451 143 D HA 0.054 4.691 4.640 -0.004 0.000 0.254 143 D C -0.867 175.546 176.300 0.188 0.000 1.204 143 D CA 0.623 54.647 54.000 0.039 0.000 0.896 143 D CB 0.179 40.941 40.800 -0.065 0.000 1.136 143 D HN 0.191 nan 8.370 nan 0.000 0.499 144 I N 3.158 123.880 120.570 0.253 0.000 2.787 144 I HA 0.255 4.423 4.170 -0.004 0.000 0.294 144 I C -1.515 174.666 176.117 0.107 0.000 1.365 144 I CA -0.764 60.612 61.300 0.127 0.000 1.029 144 I CB 1.761 39.646 38.000 -0.193 0.000 1.313 144 I HN 0.300 nan 8.210 nan 0.000 0.431 145 N N 5.950 124.650 118.700 -0.000 0.000 2.342 145 N HA 0.590 5.327 4.740 -0.004 0.000 0.293 145 N C -1.863 173.596 175.510 -0.087 0.000 1.026 145 N CA -0.394 52.652 53.050 -0.006 0.000 0.857 145 N CB 2.168 40.653 38.487 -0.004 0.000 1.256 145 N HN 0.286 nan 8.380 nan 0.000 0.484 146 V N 3.374 123.235 119.914 -0.088 0.000 2.448 146 V HA 0.364 4.481 4.120 -0.004 0.000 0.295 146 V C -0.113 175.890 176.094 -0.151 0.000 1.025 146 V CA -0.720 61.470 62.300 -0.183 0.000 0.859 146 V CB 1.547 33.229 31.823 -0.234 0.000 0.988 146 V HN 0.583 nan 8.190 nan 0.000 0.431 147 K N 3.901 124.174 120.400 -0.211 0.000 2.323 147 K HA 0.444 4.761 4.320 -0.004 0.000 0.259 147 K C -1.587 174.891 176.600 -0.204 0.000 0.947 147 K CA -0.560 55.656 56.287 -0.120 0.000 0.819 147 K CB 1.271 33.729 32.500 -0.070 0.000 1.109 147 K HN 0.625 nan 8.250 nan 0.000 0.429 148 W N 3.560 124.861 121.300 0.002 0.000 2.417 148 W HA 0.354 5.011 4.660 -0.004 0.000 0.317 148 W C -0.113 176.391 176.519 -0.025 0.000 1.121 148 W CA -0.532 56.817 57.345 0.006 0.000 1.208 148 W CB 1.274 30.754 29.460 0.033 0.000 1.253 148 W HN 0.246 nan 8.180 nan 0.000 0.533 149 K N 4.127 124.654 120.400 0.211 0.000 2.376 149 K HA 0.548 4.865 4.320 -0.004 0.000 0.257 149 K C -0.958 175.634 176.600 -0.013 0.000 0.939 149 K CA -0.755 55.568 56.287 0.059 0.000 0.809 149 K CB 1.936 34.428 32.500 -0.013 0.000 1.121 149 K HN 0.345 nan 8.250 nan 0.000 0.425 150 I N 2.855 123.340 120.570 -0.142 0.000 2.355 150 I HA 0.095 4.263 4.170 -0.004 0.000 0.288 150 I C -0.471 175.395 176.117 -0.418 0.000 0.999 150 I CA -0.456 60.602 61.300 -0.403 0.000 1.163 150 I CB 1.499 39.233 38.000 -0.444 0.000 1.316 150 I HN 0.670 nan 8.210 nan 0.000 0.454 151 D N 5.620 125.764 120.400 -0.425 0.000 2.701 151 D HA -0.205 4.433 4.640 -0.004 0.000 0.235 151 D C 1.167 177.371 176.300 -0.160 0.000 1.155 151 D CA 1.728 55.582 54.000 -0.243 0.000 0.649 151 D CB -0.788 39.927 40.800 -0.142 0.000 1.050 151 D HN 1.123 nan 8.370 nan 0.000 0.425 152 G N -1.686 107.026 108.800 -0.146 0.000 2.234 152 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.260 152 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.260 152 G C 0.432 175.287 174.900 -0.076 0.000 0.987 152 G CA 0.498 45.543 45.100 -0.092 0.000 0.625 152 G HN 0.607 nan 8.290 nan 0.000 0.532 153 S N 0.591 116.233 115.700 -0.097 0.000 2.462 153 S HA 0.506 4.973 4.470 -0.004 0.000 0.294 153 S C 0.087 174.658 174.600 -0.048 0.000 1.144 153 S CA -0.459 57.699 58.200 -0.070 0.000 1.088 153 S CB 2.030 65.180 63.200 -0.083 0.000 1.009 153 S HN 0.514 nan 8.310 nan 0.000 0.484 154 E N 2.355 122.546 120.200 -0.015 0.000 2.452 154 E HA 0.027 4.374 4.350 -0.004 0.000 0.261 154 E C -0.126 176.490 176.600 0.027 0.000 0.987 154 E CA 0.186 56.598 56.400 0.021 0.000 0.926 154 E CB 0.520 30.234 29.700 0.022 0.000 0.934 154 E HN 0.387 nan 8.360 nan 0.000 0.452 155 R N 3.527 124.072 120.500 0.075 0.000 2.513 155 R HA 0.139 4.477 4.340 -0.004 0.000 0.301 155 R C 0.088 176.452 176.300 0.107 0.000 0.968 155 R CA -0.229 55.908 56.100 0.062 0.000 0.872 155 R CB 1.034 31.349 30.300 0.026 0.000 1.177 155 R HN 0.720 nan 8.270 nan 0.000 0.444 156 Q N 0.928 120.772 119.800 0.072 0.000 2.391 156 Q HA 0.158 4.495 4.340 -0.004 0.000 0.243 156 Q C -0.251 175.784 176.000 0.059 0.000 0.874 156 Q CA -0.090 55.764 55.803 0.086 0.000 0.950 156 Q CB 0.554 29.334 28.738 0.070 0.000 1.103 156 Q HN 0.461 nan 8.270 nan 0.000 0.544 157 N N 0.744 119.463 118.700 0.032 0.000 2.518 157 N HA 0.181 4.919 4.740 -0.004 0.000 0.266 157 N C 0.665 176.171 175.510 -0.006 0.000 1.196 157 N CA 1.197 54.258 53.050 0.018 0.000 0.947 157 N CB 0.934 39.429 38.487 0.015 0.000 1.098 157 N HN 0.395 nan 8.380 nan 0.000 0.450 158 G N -0.268 108.529 108.800 -0.005 0.000 2.153 158 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.252 158 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.252 158 G C -0.277 174.591 174.900 -0.053 0.000 0.994 158 G CA 0.233 45.316 45.100 -0.028 0.000 0.698 158 G HN 0.456 nan 8.290 nan 0.000 0.521 159 V N 0.583 120.488 119.914 -0.015 0.000 2.439 159 V HA 0.710 4.827 4.120 -0.004 0.000 0.282 159 V C 0.202 176.338 176.094 0.071 0.000 1.039 159 V CA -0.687 61.622 62.300 0.015 0.000 0.913 159 V CB 1.650 33.540 31.823 0.112 0.000 0.983 159 V HN 0.237 nan 8.190 nan 0.000 0.460 160 L N 5.535 126.807 121.223 0.082 0.000 2.349 160 L HA 0.565 4.903 4.340 -0.004 0.000 0.278 160 L C -0.192 176.753 176.870 0.125 0.000 0.996 160 L CA -0.085 54.814 54.840 0.097 0.000 0.825 160 L CB 1.797 43.896 42.059 0.067 0.000 1.243 160 L HN 0.554 nan 8.230 nan 0.000 0.412 161 N N 1.761 120.547 118.700 0.142 0.000 2.362 161 N HA 0.662 5.399 4.740 -0.004 0.000 0.298 161 N C -1.014 174.600 175.510 0.174 0.000 1.048 161 N CA -0.417 52.696 53.050 0.105 0.000 0.858 161 N CB 2.250 40.813 38.487 0.126 0.000 1.218 161 N HN 0.426 nan 8.380 nan 0.000 0.488 162 S N 0.752 116.491 115.700 0.065 0.000 2.533 162 S HA 0.538 5.005 4.470 -0.004 0.000 0.271 162 S C -1.692 173.016 174.600 0.180 0.000 1.143 162 S CA -0.730 57.625 58.200 0.258 0.000 0.891 162 S CB 0.860 64.175 63.200 0.192 0.000 1.105 162 S HN 0.415 nan 8.310 nan 0.000 0.468 163 W N 2.505 123.895 121.300 0.149 0.000 2.647 163 W HA 0.377 5.034 4.660 -0.005 0.000 0.353 163 W C 0.699 177.325 176.519 0.178 0.000 1.080 163 W CA -0.787 56.667 57.345 0.182 0.000 1.208 163 W CB 1.709 31.263 29.460 0.156 0.000 1.396 163 W HN 0.797 nan 8.180 nan 0.000 0.573 164 T N -1.137 113.660 114.554 0.404 0.000 2.788 164 T HA 0.100 4.447 4.350 -0.004 0.000 0.287 164 T C 0.070 174.968 174.700 0.330 0.000 1.007 164 T CA -0.629 61.644 62.100 0.289 0.000 1.005 164 T CB 0.952 69.939 68.868 0.200 0.000 1.012 164 T HN 0.164 nan 8.240 nan 0.000 0.530 165 D N 0.830 121.350 120.400 0.200 0.000 2.368 165 D HA 0.086 4.724 4.640 -0.004 0.000 0.240 165 D C 0.432 176.726 176.300 -0.010 0.000 1.169 165 D CA -0.090 54.002 54.000 0.154 0.000 0.906 165 D CB 0.446 41.301 40.800 0.092 0.000 1.187 165 D HN 0.695 nan 8.370 nan 0.000 0.435 166 Q N 1.002 120.691 119.800 -0.185 0.000 2.286 166 Q HA -0.085 4.252 4.340 -0.004 0.000 0.290 166 Q C -0.600 175.226 176.000 -0.289 0.000 1.049 166 Q CA 0.001 55.430 55.803 -0.624 0.000 0.923 166 Q CB 0.424 28.861 28.738 -0.503 0.000 1.183 166 Q HN 0.286 nan 8.270 nan 0.000 0.383 167 D N 1.580 121.804 120.400 -0.293 0.000 2.434 167 D HA -0.058 4.580 4.640 -0.004 0.000 0.252 167 D C 0.947 177.184 176.300 -0.104 0.000 1.185 167 D CA 0.683 54.596 54.000 -0.144 0.000 0.886 167 D CB 0.797 41.524 40.800 -0.121 0.000 1.148 167 D HN 0.605 nan 8.370 nan 0.000 0.483 168 S N 3.729 119.395 115.700 -0.057 0.000 2.442 168 S HA -0.151 4.316 4.470 -0.004 0.000 0.236 168 S C 1.496 176.079 174.600 -0.028 0.000 1.007 168 S CA 0.618 58.799 58.200 -0.031 0.000 0.965 168 S CB 0.011 63.206 63.200 -0.009 0.000 0.773 168 S HN 0.394 nan 8.310 nan 0.000 0.504 169 K N 1.325 121.705 120.400 -0.034 0.000 2.214 169 K HA 0.094 4.411 4.320 -0.004 0.000 0.201 169 K C 1.211 177.787 176.600 -0.040 0.000 1.049 169 K CA 1.401 57.672 56.287 -0.027 0.000 0.978 169 K CB -0.215 32.275 32.500 -0.017 0.000 0.842 169 K HN 0.683 nan 8.250 nan 0.000 0.474 170 D N -1.335 119.032 120.400 -0.055 0.000 2.500 170 D HA 0.083 4.720 4.640 -0.004 0.000 0.217 170 D C -0.128 176.113 176.300 -0.099 0.000 1.159 170 D CA 0.082 54.045 54.000 -0.063 0.000 0.828 170 D CB 0.541 41.316 40.800 -0.043 0.000 1.039 170 D HN -0.109 nan 8.370 nan 0.000 0.512 171 S N -0.786 114.838 115.700 -0.127 0.000 3.228 171 S HA -0.174 4.293 4.470 -0.004 0.000 0.282 171 S C 0.636 175.116 174.600 -0.200 0.000 1.286 171 S CA 1.090 59.182 58.200 -0.180 0.000 1.066 171 S CB -2.520 60.565 63.200 -0.191 0.000 1.277 171 S HN 0.835 nan 8.310 nan 0.000 0.661 172 T N -0.714 113.741 114.554 -0.166 0.000 2.816 172 T HA 0.664 5.011 4.350 -0.004 0.000 0.282 172 T C -0.159 174.329 174.700 -0.353 0.000 0.993 172 T CA -0.340 61.685 62.100 -0.124 0.000 0.994 172 T CB 0.709 69.531 68.868 -0.077 0.000 1.025 172 T HN 0.206 nan 8.240 nan 0.000 0.529 173 Y N -0.751 119.345 120.300 -0.340 0.000 2.549 173 Y HA 0.627 5.175 4.550 -0.005 0.000 0.339 173 Y C 0.532 175.971 175.900 -0.768 0.000 1.053 173 Y CA -0.866 56.956 58.100 -0.465 0.000 1.105 173 Y CB 2.542 40.741 38.460 -0.435 0.000 1.258 173 Y HN 0.773 nan 8.280 nan 0.000 0.478 174 S N 2.034 117.630 115.700 -0.173 0.000 2.599 174 S HA 0.826 5.293 4.470 -0.004 0.000 0.287 174 S C -1.167 173.486 174.600 0.087 0.000 1.105 174 S CA -0.834 57.310 58.200 -0.092 0.000 0.899 174 S CB 1.832 65.059 63.200 0.044 0.000 1.100 174 S HN 0.576 nan 8.310 nan 0.000 0.482 175 M N 0.102 119.735 119.600 0.056 0.000 2.578 175 M HA 0.788 5.265 4.480 -0.004 0.000 0.276 175 M C -1.105 175.202 176.300 0.012 0.000 1.245 175 M CA -0.576 54.643 55.300 -0.134 0.000 0.871 175 M CB 1.736 33.838 32.600 -0.831 0.000 1.722 175 M HN 0.476 nan 8.290 nan 0.000 0.473 176 S N 0.480 116.207 115.700 0.045 0.000 2.536 176 S HA 0.875 5.342 4.470 -0.004 0.000 0.298 176 S C -0.914 173.722 174.600 0.059 0.000 1.083 176 S CA -0.596 57.704 58.200 0.167 0.000 0.995 176 S CB 1.781 65.137 63.200 0.259 0.000 1.058 176 S HN 1.028 nan 8.310 nan 0.000 0.488 177 S N 1.339 117.136 115.700 0.163 0.000 2.498 177 S HA 0.647 5.115 4.470 -0.004 0.000 0.317 177 S C -0.931 173.927 174.600 0.430 0.000 1.090 177 S CA -0.434 57.929 58.200 0.271 0.000 1.089 177 S CB 0.762 64.140 63.200 0.297 0.000 0.997 177 S HN 0.795 nan 8.310 nan 0.000 0.470 178 T N 5.441 120.149 114.554 0.257 0.000 2.772 178 T HA 0.404 4.752 4.350 -0.004 0.000 0.288 178 T C -0.734 173.921 174.700 -0.075 0.000 0.994 178 T CA -0.405 61.765 62.100 0.116 0.000 0.951 178 T CB 0.902 69.802 68.868 0.054 0.000 0.933 178 T HN 0.534 nan 8.240 nan 0.000 0.447 179 L N 4.429 125.432 121.223 -0.368 0.000 2.257 179 L HA 0.518 4.855 4.340 -0.004 0.000 0.290 179 L C -0.140 176.544 176.870 -0.309 0.000 1.044 179 L CA 0.177 54.676 54.840 -0.569 0.000 0.810 179 L CB 0.679 41.981 42.059 -1.261 0.000 1.193 179 L HN 0.537 nan 8.230 nan 0.000 0.425 180 T N 6.804 121.246 114.554 -0.188 0.000 2.767 180 T HA 0.686 5.034 4.350 -0.004 0.000 0.284 180 T C -0.218 174.433 174.700 -0.082 0.000 0.973 180 T CA -0.251 61.778 62.100 -0.119 0.000 0.996 180 T CB 0.678 69.502 68.868 -0.074 0.000 0.927 180 T HN 0.491 nan 8.240 nan 0.000 0.456 181 L N 1.749 122.936 121.223 -0.060 0.000 2.341 181 L HA 0.658 4.995 4.340 -0.004 0.000 0.254 181 L C 0.775 177.649 176.870 0.008 0.000 1.040 181 L CA -1.407 53.437 54.840 0.006 0.000 0.837 181 L CB 1.959 44.067 42.059 0.081 0.000 1.425 181 L HN 0.619 nan 8.230 nan 0.000 0.414 182 T N -3.294 111.286 114.554 0.043 0.000 2.828 182 T HA 0.166 4.514 4.350 -0.004 0.000 0.290 182 T C 0.830 175.577 174.700 0.078 0.000 1.019 182 T CA -0.485 61.639 62.100 0.039 0.000 1.031 182 T CB 1.393 70.286 68.868 0.042 0.000 1.001 182 T HN 0.741 nan 8.240 nan 0.000 0.531 183 K N 0.364 120.800 120.400 0.061 0.000 2.063 183 K HA -0.199 4.118 4.320 -0.004 0.000 0.208 183 K C 1.443 178.139 176.600 0.159 0.000 1.048 183 K CA 1.973 58.327 56.287 0.113 0.000 0.928 183 K CB -0.337 32.204 32.500 0.069 0.000 0.713 183 K HN 0.625 nan 8.250 nan 0.000 0.442 184 D N 0.719 121.178 120.400 0.097 0.000 2.117 184 D HA -0.139 4.499 4.640 -0.004 0.000 0.197 184 D C 1.779 178.129 176.300 0.083 0.000 0.987 184 D CA 1.178 55.222 54.000 0.074 0.000 0.829 184 D CB -0.086 40.740 40.800 0.043 0.000 0.961 184 D HN 0.384 nan 8.370 nan 0.000 0.460 185 E N -0.461 119.808 120.200 0.114 0.000 2.058 185 E HA -0.213 4.135 4.350 -0.004 0.000 0.194 185 E C 2.004 178.755 176.600 0.252 0.000 0.997 185 E CA 0.769 57.263 56.400 0.156 0.000 0.801 185 E CB -0.233 29.563 29.700 0.159 0.000 0.746 185 E HN 0.349 nan 8.360 nan 0.000 0.450 186 Y N 1.804 122.189 120.300 0.142 0.000 2.224 186 Y HA -0.184 4.364 4.550 -0.004 0.000 0.289 186 Y C 1.666 177.694 175.900 0.213 0.000 1.146 186 Y CA 1.596 59.813 58.100 0.195 0.000 1.182 186 Y CB 0.096 38.582 38.460 0.042 0.000 0.983 186 Y HN -0.026 nan 8.280 nan 0.000 0.524 187 E N -0.427 119.807 120.200 0.057 0.000 2.482 187 E HA -0.072 4.275 4.350 -0.004 0.000 0.196 187 E C 1.838 178.385 176.600 -0.089 0.000 1.047 187 E CA 0.080 56.447 56.400 -0.055 0.000 0.869 187 E CB 0.035 29.757 29.700 0.036 0.000 0.836 187 E HN 0.422 nan 8.360 nan 0.000 0.520 188 R N -0.082 120.347 120.500 -0.118 0.000 2.299 188 R HA 0.062 4.399 4.340 -0.004 0.000 0.197 188 R C 0.278 176.241 176.300 -0.561 0.000 0.971 188 R CA 0.461 56.375 56.100 -0.311 0.000 1.030 188 R CB 0.302 30.389 30.300 -0.355 0.000 0.932 188 R HN 0.105 nan 8.270 nan 0.000 0.477 189 H N -2.484 116.551 119.070 -0.058 0.000 2.894 189 H HA 0.167 4.720 4.556 -0.005 0.000 0.368 189 H C -0.140 175.101 175.328 -0.146 0.000 1.181 189 H CA -0.707 55.262 56.048 -0.132 0.000 1.146 189 H CB 1.896 31.527 29.762 -0.218 0.000 1.839 189 H HN -0.144 nan 8.280 nan 0.000 0.557 190 N N -0.301 118.354 118.700 -0.075 0.000 2.646 190 N HA -0.062 4.675 4.740 -0.004 0.000 0.214 190 N C 0.010 175.430 175.510 -0.150 0.000 1.042 190 N CA 0.263 53.273 53.050 -0.066 0.000 0.925 190 N CB 0.606 39.065 38.487 -0.046 0.000 1.383 190 N HN 0.323 nan 8.380 nan 0.000 0.439 191 S N -0.415 115.102 115.700 -0.305 0.000 2.513 191 S HA 0.359 4.826 4.470 -0.004 0.000 0.276 191 S C -1.529 172.684 174.600 -0.646 0.000 1.254 191 S CA -0.418 57.583 58.200 -0.331 0.000 1.053 191 S CB -0.102 62.971 63.200 -0.211 0.000 0.958 191 S HN 0.256 nan 8.310 nan 0.000 0.491 192 Y N 2.570 122.617 120.300 -0.421 0.000 2.326 192 Y HA 0.398 4.945 4.550 -0.004 0.000 0.329 192 Y C 0.338 176.129 175.900 -0.182 0.000 0.973 192 Y CA -0.649 57.242 58.100 -0.349 0.000 1.162 192 Y CB 2.216 40.290 38.460 -0.644 0.000 1.147 192 Y HN 0.507 nan 8.280 nan 0.000 0.456 193 T N 3.058 117.684 114.554 0.121 0.000 2.881 193 T HA 0.480 4.828 4.350 -0.004 0.000 0.290 193 T C -0.861 173.809 174.700 -0.051 0.000 1.000 193 T CA -0.693 61.427 62.100 0.034 0.000 0.978 193 T CB 0.502 69.350 68.868 -0.035 0.000 0.997 193 T HN 0.737 nan 8.240 nan 0.000 0.443 194 c N 2.244 120.673 118.600 -0.285 0.000 2.417 194 c HA 0.816 5.383 4.570 -0.004 0.000 0.324 194 c C -0.357 173.521 174.090 -0.352 0.000 1.240 194 c CA -0.917 55.041 56.329 -0.618 0.000 1.632 194 c CB 0.386 42.226 42.510 -1.117 0.000 2.241 194 c HN 0.901 nan 8.230 nan 0.000 0.499 195 E N 1.801 121.808 120.200 -0.322 0.000 2.165 195 E HA 0.574 4.921 4.350 -0.004 0.000 0.266 195 E C -0.617 175.853 176.600 -0.217 0.000 0.889 195 E CA -0.335 55.940 56.400 -0.209 0.000 0.756 195 E CB 2.053 31.669 29.700 -0.141 0.000 1.131 195 E HN 0.945 nan 8.360 nan 0.000 0.411 196 A N 2.966 125.669 122.820 -0.196 0.000 2.249 196 A HA 0.411 4.728 4.320 -0.004 0.000 0.314 196 A C -0.172 177.332 177.584 -0.133 0.000 1.290 196 A CA -0.483 51.436 52.037 -0.198 0.000 0.893 196 A CB 0.601 19.456 19.000 -0.242 0.000 1.165 196 A HN 0.468 nan 8.150 nan 0.000 0.530 197 T N 3.628 118.119 114.554 -0.104 0.000 2.743 197 T HA 0.440 4.788 4.350 -0.004 0.000 0.292 197 T C -0.452 174.244 174.700 -0.006 0.000 0.972 197 T CA 0.053 62.122 62.100 -0.053 0.000 0.967 197 T CB 0.054 68.893 68.868 -0.048 0.000 0.926 197 T HN 0.719 nan 8.240 nan 0.000 0.459 198 H N 2.104 121.104 119.070 -0.118 0.000 2.895 198 H HA 0.268 4.821 4.556 -0.004 0.000 0.373 198 H C 0.841 176.134 175.328 -0.060 0.000 1.174 198 H CA -0.813 55.168 56.048 -0.113 0.000 1.144 198 H CB 1.846 31.514 29.762 -0.157 0.000 1.793 198 H HN 0.631 nan 8.280 nan 0.000 0.551 199 K N 0.544 120.627 120.400 -0.529 0.000 2.360 199 K HA -0.096 4.221 4.320 -0.004 0.000 0.201 199 K C 1.139 177.648 176.600 -0.152 0.000 1.046 199 K CA 1.881 57.988 56.287 -0.299 0.000 0.945 199 K CB -0.106 32.210 32.500 -0.306 0.000 0.750 199 K HN 0.503 nan 8.250 nan 0.000 0.464 200 T N -2.350 112.160 114.554 -0.072 0.000 2.962 200 T HA -0.028 4.319 4.350 -0.004 0.000 0.270 200 T C 0.871 175.602 174.700 0.053 0.000 1.088 200 T CA 0.475 62.624 62.100 0.081 0.000 1.127 200 T CB 0.053 69.070 68.868 0.249 0.000 0.883 200 T HN 0.165 nan 8.240 nan 0.000 0.493 201 S N -1.009 114.710 115.700 0.032 0.000 2.541 201 S HA 0.482 4.950 4.470 -0.004 0.000 0.271 201 S C 0.638 175.234 174.600 -0.007 0.000 1.133 201 S CA -0.241 57.967 58.200 0.013 0.000 0.876 201 S CB 1.854 65.064 63.200 0.017 0.000 1.105 201 S HN 0.186 nan 8.310 nan 0.000 0.470 202 T N 1.555 116.103 114.554 -0.011 0.000 3.067 202 T HA 0.155 4.502 4.350 -0.004 0.000 0.261 202 T C 0.628 175.317 174.700 -0.019 0.000 1.110 202 T CA 0.990 63.080 62.100 -0.018 0.000 1.113 202 T CB -0.399 68.460 68.868 -0.016 0.000 0.917 202 T HN 0.696 nan 8.240 nan 0.000 0.499 203 S N 2.315 118.005 115.700 -0.016 0.000 2.480 203 S HA 0.648 5.115 4.470 -0.004 0.000 0.286 203 S C -2.906 171.678 174.600 -0.027 0.000 1.180 203 S CA -1.476 56.711 58.200 -0.021 0.000 1.075 203 S CB 1.204 64.393 63.200 -0.018 0.000 0.996 203 S HN 0.128 nan 8.310 nan 0.000 0.487 204 P HA 0.262 nan 4.420 nan 0.000 0.269 204 P C -0.675 176.591 177.300 -0.058 0.000 1.209 204 P CA -0.335 62.733 63.100 -0.053 0.000 0.776 204 P CB 0.273 31.935 31.700 -0.063 0.000 0.876 205 I N 2.050 122.575 120.570 -0.074 0.000 2.352 205 I HA 0.154 4.321 4.170 -0.004 0.000 0.290 205 I C -0.109 175.950 176.117 -0.096 0.000 1.036 205 I CA -0.471 60.782 61.300 -0.078 0.000 1.336 205 I CB 0.708 38.655 38.000 -0.088 0.000 1.407 205 I HN -0.030 nan 8.210 nan 0.000 0.497 206 V N 7.260 127.127 119.914 -0.077 0.000 2.417 206 V HA 0.449 4.566 4.120 -0.004 0.000 0.291 206 V C -0.011 176.044 176.094 -0.065 0.000 1.024 206 V CA -0.790 61.462 62.300 -0.081 0.000 0.861 206 V CB 1.601 33.387 31.823 -0.062 0.000 0.985 206 V HN 0.557 nan 8.190 nan 0.000 0.436 207 K N 2.878 123.233 120.400 -0.074 0.000 2.397 207 K HA 0.753 5.071 4.320 -0.004 0.000 0.253 207 K C -0.941 175.667 176.600 0.013 0.000 0.932 207 K CA -0.384 55.885 56.287 -0.029 0.000 0.795 207 K CB 2.339 34.816 32.500 -0.038 0.000 1.159 207 K HN 0.697 nan 8.250 nan 0.000 0.424 208 S N 1.739 117.476 115.700 0.062 0.000 2.595 208 S HA 0.773 5.240 4.470 -0.004 0.000 0.281 208 S C -1.013 173.719 174.600 0.220 0.000 1.117 208 S CA -0.885 57.367 58.200 0.087 0.000 0.873 208 S CB 1.152 64.360 63.200 0.013 0.000 1.108 208 S HN 0.521 nan 8.310 nan 0.000 0.477 209 F N -0.628 119.401 119.950 0.133 0.000 2.626 209 F HA 0.707 5.231 4.527 -0.004 0.000 0.311 209 F C -1.117 174.785 175.800 0.169 0.000 1.088 209 F CA -0.997 57.081 58.000 0.129 0.000 0.949 209 F CB 1.111 40.188 39.000 0.128 0.000 1.322 209 F HN 0.310 nan 8.300 nan 0.000 0.461 210 N N 1.927 120.787 118.700 0.266 0.000 2.400 210 N HA 0.285 5.022 4.740 -0.004 0.000 0.288 210 N C 0.527 176.236 175.510 0.333 0.000 1.024 210 N CA -0.646 52.505 53.050 0.168 0.000 0.894 210 N CB 2.365 40.911 38.487 0.099 0.000 1.173 210 N HN 0.830 nan 8.380 nan 0.000 0.487 211 R N 1.682 122.353 120.500 0.284 0.000 2.200 211 R HA -0.041 4.297 4.340 -0.004 0.000 0.234 211 R C 0.374 176.778 176.300 0.173 0.000 1.127 211 R CA 1.098 57.367 56.100 0.281 0.000 0.989 211 R CB 0.132 30.481 30.300 0.081 0.000 0.869 211 R HN 0.437 nan 8.270 nan 0.000 0.459 212 N N 1.275 120.048 118.700 0.121 0.000 2.573 212 N HA -0.129 4.608 4.740 -0.004 0.000 0.187 212 N C -0.319 175.248 175.510 0.096 0.000 1.107 212 N CA 0.964 54.065 53.050 0.085 0.000 0.918 212 N CB 0.055 38.575 38.487 0.056 0.000 0.966 212 N HN 0.281 nan 8.380 nan 0.000 0.448 213 E N -1.732 118.550 120.200 0.137 0.000 3.070 213 E HA -0.204 4.143 4.350 -0.004 0.000 0.285 213 E C -0.529 176.127 176.600 0.093 0.000 0.972 213 E CA 0.401 56.873 56.400 0.121 0.000 0.915 213 E CB -1.652 28.099 29.700 0.086 0.000 1.466 213 E HN 0.410 nan 8.360 nan 0.000 0.432 214 C N 0.000 119.355 119.300 0.092 0.000 2.653 214 C HA 0.000 4.457 4.460 -0.004 0.000 0.325 214 C CA 0.000 59.057 59.018 0.066 0.000 1.963 214 C CB 0.000 27.768 27.740 0.047 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568