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 2bqp_1_B DATA FIRST_RESID 1 DATA SEQUENCE TETTSFLITK FSPDQQNLIF QGDGYTTKEK LTLTKAVKNT VGRALYSSPI DATA SEQUENCE HIWDRETGNV ANFVTSFTFV INAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSAEYD KTTQTVAVEF DTFYNAAWDP SNRDRHIGID VNSIKSVNTK DATA SEQUENCE SWKLQNGEEA NVVIAFNAAT NVLTVSLTYP NXXXXXXVTS YTLSDVVSLK DATA SEQUENCE DVVPEWVRIG FSATTGAEYA AHEVLSWSFH SELS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.716 174.700 0.026 0.000 1.109 1 T CA 0.000 62.107 62.100 0.012 0.000 1.349 1 T CB 0.000 68.881 68.868 0.022 0.000 0.612 2 E N 1.394 121.604 120.200 0.017 0.000 2.274 2 E HA 0.391 nan 4.350 nan 0.000 0.269 2 E C -1.720 174.902 176.600 0.037 0.000 0.891 2 E CA -0.364 56.065 56.400 0.048 0.000 0.784 2 E CB 4.100 33.835 29.700 0.059 0.000 1.225 2 E HN 0.378 8.734 8.360 -0.007 0.000 0.412 3 T N -0.024 114.569 114.554 0.065 0.000 2.893 3 T HA 0.670 nan 4.350 nan 0.000 0.291 3 T C -0.844 173.917 174.700 0.103 0.000 1.028 3 T CA -2.268 59.859 62.100 0.045 0.000 0.995 3 T CB 2.072 70.989 68.868 0.082 0.000 1.051 3 T HN -0.174 8.118 8.240 0.086 0.000 0.470 4 T N 5.959 120.575 114.554 0.103 0.000 2.928 4 T HA 0.432 nan 4.350 nan 0.000 0.296 4 T C -1.732 173.103 174.700 0.225 0.000 1.000 4 T CA 0.290 62.515 62.100 0.208 0.000 0.989 4 T CB 2.325 71.368 68.868 0.291 0.000 1.005 4 T HN 0.125 8.363 8.240 -0.003 0.000 0.442 5 S N 5.112 120.950 115.700 0.230 0.000 2.599 5 S HA 1.006 nan 4.470 nan 0.000 0.287 5 S C -1.933 172.761 174.600 0.158 0.000 1.105 5 S CA -0.897 57.398 58.200 0.158 0.000 0.899 5 S CB 3.235 66.522 63.200 0.145 0.000 1.100 5 S HN 0.255 8.698 8.310 0.223 0.000 0.482 6 F N -2.100 117.786 119.950 -0.108 0.000 2.725 6 F HA 0.397 nan 4.527 nan 0.000 0.309 6 F C -2.899 172.784 175.800 -0.195 0.000 1.132 6 F CA -0.266 57.610 58.000 -0.207 0.000 0.957 6 F CB 2.437 41.157 39.000 -0.466 0.000 1.286 6 F HN 0.417 8.506 8.300 -0.352 0.000 0.440 7 L N 1.734 122.990 121.223 0.054 0.000 2.464 7 L HA 0.710 nan 4.340 nan 0.000 0.266 7 L C -1.905 175.011 176.870 0.076 0.000 0.965 7 L CA -0.427 54.410 54.840 -0.005 0.000 0.833 7 L CB 3.056 45.099 42.059 -0.025 0.000 1.296 7 L HN -0.040 8.289 8.230 0.166 0.000 0.405 8 I N 5.708 126.320 120.570 0.070 0.000 2.468 8 I HA 0.296 nan 4.170 nan 0.000 0.285 8 I C -0.606 175.450 176.117 -0.102 0.000 1.039 8 I CA -0.353 60.901 61.300 -0.076 0.000 1.074 8 I CB 2.634 40.478 38.000 -0.260 0.000 1.228 8 I HN 0.879 9.053 8.210 0.114 0.104 0.436 9 T N 1.345 115.854 114.554 -0.074 0.000 3.069 9 T HA 0.031 nan 4.350 nan 0.000 0.252 9 T C -1.070 173.629 174.700 -0.002 0.000 1.053 9 T CA -0.342 61.759 62.100 0.000 0.000 0.964 9 T CB 0.274 69.159 68.868 0.029 0.000 1.005 9 T HN 0.423 8.624 8.240 -0.065 0.000 0.532 10 K N 0.271 120.609 120.400 -0.104 0.000 2.571 10 K HA 0.112 nan 4.320 nan 0.000 0.252 10 K C -1.623 174.920 176.600 -0.094 0.000 0.956 10 K CA -0.413 55.876 56.287 0.004 0.000 0.822 10 K CB 2.357 34.882 32.500 0.042 0.000 1.286 10 K HN -0.847 7.223 8.250 -0.214 0.052 0.439 11 F N 5.733 125.762 119.950 0.132 0.000 2.399 11 F HA 0.210 nan 4.527 nan 0.000 0.334 11 F C -0.784 175.081 175.800 0.109 0.000 1.097 11 F CA -0.202 57.887 58.000 0.148 0.000 1.076 11 F CB 1.677 40.778 39.000 0.168 0.000 1.162 11 F HN 0.257 8.754 8.300 0.479 0.090 0.495 12 S N 1.886 117.746 115.700 0.267 0.000 2.651 12 S HA 0.379 nan 4.470 nan 0.000 0.291 12 S C -1.557 173.139 174.600 0.161 0.000 1.141 12 S CA -2.493 55.811 58.200 0.173 0.000 1.027 12 S CB 0.626 63.900 63.200 0.123 0.000 1.043 12 S HN 0.551 9.434 8.310 0.292 -0.398 0.530 13 P HA -0.170 nan 4.420 nan 0.000 0.217 13 P C -1.095 176.241 177.300 0.060 0.000 1.148 13 P CA 1.795 64.938 63.100 0.072 0.000 0.828 13 P CB 0.336 32.071 31.700 0.059 0.000 0.783 14 D N -3.363 117.086 120.400 0.082 0.000 2.432 14 D HA 0.090 nan 4.640 nan 0.000 0.265 14 D C -1.622 174.763 176.300 0.142 0.000 1.160 14 D CA -1.459 52.592 54.000 0.084 0.000 0.911 14 D CB -0.513 40.323 40.800 0.061 0.000 1.052 14 D HN -0.331 8.072 8.370 0.091 0.022 0.508 15 Q N 4.467 124.406 119.800 0.232 0.000 2.681 15 Q HA 0.182 nan 4.340 nan 0.000 0.222 15 Q C 0.671 176.845 176.000 0.291 0.000 1.258 15 Q CA -1.397 54.587 55.803 0.302 0.000 1.014 15 Q CB -0.338 28.693 28.738 0.487 0.000 1.384 15 Q HN 0.343 8.750 8.270 0.228 0.000 0.570 16 Q N 5.493 125.392 119.800 0.165 0.000 2.437 16 Q HA -0.233 nan 4.340 nan 0.000 0.210 16 Q C 0.193 176.213 176.000 0.033 0.000 0.972 16 Q CA 2.234 58.101 55.803 0.107 0.000 0.903 16 Q CB -0.252 28.520 28.738 0.057 0.000 0.967 16 Q HN -0.126 8.198 8.270 0.133 0.026 0.486 17 N N -3.964 114.743 118.700 0.013 0.000 2.383 17 N HA -0.012 nan 4.740 nan 0.000 0.192 17 N C -1.451 173.935 175.510 -0.206 0.000 1.141 17 N CA -0.606 52.364 53.050 -0.133 0.000 0.851 17 N CB -0.387 38.032 38.487 -0.113 0.000 0.976 17 N HN -0.230 8.148 8.380 0.073 0.046 0.465 18 L N -0.346 120.830 121.223 -0.078 0.000 2.342 18 L HA 0.591 nan 4.340 nan 0.000 0.271 18 L C -1.156 175.523 176.870 -0.318 0.000 1.008 18 L CA -0.890 53.821 54.840 -0.215 0.000 0.818 18 L CB 2.938 44.843 42.059 -0.258 0.000 1.296 18 L HN -0.672 7.504 8.230 0.045 0.080 0.427 19 I N 3.462 123.804 120.570 -0.381 0.000 2.362 19 I HA 0.156 nan 4.170 nan 0.000 0.289 19 I C -1.354 174.556 176.117 -0.344 0.000 0.994 19 I CA -0.773 60.389 61.300 -0.230 0.000 1.158 19 I CB 1.691 39.607 38.000 -0.141 0.000 1.315 19 I HN 0.894 8.778 8.210 -0.351 0.115 0.451 20 F N 7.019 126.994 119.950 0.042 0.000 2.425 20 F HA 0.505 nan 4.527 nan 0.000 0.331 20 F C -0.297 175.523 175.800 0.034 0.000 1.085 20 F CA -0.883 57.150 58.000 0.055 0.000 1.028 20 F CB 1.433 40.479 39.000 0.077 0.000 1.177 20 F HN 0.194 8.692 8.300 0.331 0.000 0.487 21 Q N -0.499 119.417 119.800 0.194 0.000 2.421 21 Q HA 0.308 nan 4.340 nan 0.000 0.280 21 Q C -0.362 175.699 176.000 0.101 0.000 1.085 21 Q CA -1.313 54.553 55.803 0.106 0.000 0.807 21 Q CB 4.042 32.808 28.738 0.046 0.000 1.405 21 Q HN 0.361 8.759 8.270 0.213 0.000 0.419 22 G N 3.056 111.891 108.800 0.058 0.000 2.574 22 G HA2 -0.424 nan 3.960 nan 0.000 0.286 22 G HA3 -0.424 nan 3.960 nan 0.000 0.286 22 G C -1.037 173.902 174.900 0.065 0.000 1.212 22 G CA 1.044 46.171 45.100 0.045 0.000 0.979 22 G HN 0.284 8.599 8.290 0.042 0.000 0.557 23 D N 4.822 125.267 120.400 0.075 0.000 2.325 23 D HA 0.112 nan 4.640 nan 0.000 0.225 23 D C 0.417 176.834 176.300 0.194 0.000 1.096 23 D CA 0.110 54.159 54.000 0.083 0.000 0.844 23 D CB -0.126 40.712 40.800 0.063 0.000 0.925 23 D HN -0.013 8.400 8.370 0.071 0.000 0.513 24 G N -0.506 108.437 108.800 0.240 0.000 2.365 24 G HA2 -0.152 nan 3.960 nan 0.000 0.249 24 G HA3 -0.152 nan 3.960 nan 0.000 0.249 24 G C -1.710 173.430 174.900 0.400 0.000 1.288 24 G CA 0.521 45.836 45.100 0.358 0.000 0.887 24 G HN -0.612 7.721 8.290 0.200 0.077 0.524 25 Y N 0.796 121.113 120.300 0.028 0.000 2.689 25 Y HA 0.357 nan 4.550 nan 0.000 0.333 25 Y C -2.512 173.313 175.900 -0.126 0.000 1.208 25 Y CA -2.278 55.651 58.100 -0.285 0.000 1.055 25 Y CB 1.913 40.232 38.460 -0.235 0.000 1.304 25 Y HN 0.526 8.970 8.280 0.274 0.000 0.455 26 T N -3.137 111.217 114.554 -0.333 0.000 2.794 26 T HA 0.585 nan 4.350 nan 0.000 0.280 26 T C -0.886 173.660 174.700 -0.256 0.000 0.987 26 T CA -1.917 60.035 62.100 -0.248 0.000 0.993 26 T CB 0.928 69.829 68.868 0.055 0.000 0.939 26 T HN 0.263 8.331 8.240 -0.288 0.000 0.449 27 T N 4.811 119.199 114.554 -0.276 0.000 2.885 27 T HA 0.341 nan 4.350 nan 0.000 0.322 27 T C -0.943 173.721 174.700 -0.061 0.000 1.387 27 T CA -0.298 61.726 62.100 -0.127 0.000 1.041 27 T CB 1.201 69.990 68.868 -0.132 0.000 1.287 27 T HN 0.287 8.354 8.240 -0.288 0.000 0.491 28 K N 4.744 125.149 120.400 0.007 0.000 3.020 28 K HA -0.402 nan 4.320 nan 0.000 0.266 28 K C -1.262 175.369 176.600 0.052 0.000 1.067 28 K CA 1.634 57.937 56.287 0.027 0.000 0.780 28 K CB -0.999 31.511 32.500 0.016 0.000 1.220 28 K HN 0.921 9.186 8.250 0.025 0.000 0.483 29 E N -9.290 110.960 120.200 0.083 0.000 4.028 29 E HA -0.373 nan 4.350 nan 0.000 0.343 29 E C -1.325 175.419 176.600 0.241 0.000 0.700 29 E CA 1.326 57.822 56.400 0.160 0.000 1.288 29 E CB -0.898 28.881 29.700 0.133 0.000 1.677 29 E HN 0.341 8.704 8.360 0.072 0.040 0.424 30 K N -3.695 116.763 120.400 0.097 0.000 2.295 30 K HA 0.832 nan 4.320 nan 0.000 0.239 30 K C -2.139 174.298 176.600 -0.272 0.000 0.991 30 K CA -2.079 54.200 56.287 -0.014 0.000 0.845 30 K CB 3.133 35.607 32.500 -0.044 0.000 1.197 30 K HN -0.267 7.826 8.250 0.025 0.173 0.441 31 L N 1.148 122.010 121.223 -0.602 0.000 2.257 31 L HA 0.458 nan 4.340 nan 0.000 0.290 31 L C -1.737 174.946 176.870 -0.312 0.000 1.044 31 L CA -1.003 53.493 54.840 -0.573 0.000 0.810 31 L CB 0.981 42.493 42.059 -0.911 0.000 1.193 31 L HN 0.281 8.126 8.230 -0.642 0.000 0.425 32 T N 10.096 124.479 114.554 -0.285 0.000 2.749 32 T HA 0.439 nan 4.350 nan 0.000 0.287 32 T C -0.134 174.577 174.700 0.018 0.000 0.970 32 T CA 0.823 62.820 62.100 -0.172 0.000 0.980 32 T CB 0.594 69.262 68.868 -0.332 0.000 0.924 32 T HN 1.014 8.921 8.240 -0.388 0.100 0.456 33 L N 6.858 128.138 121.223 0.094 0.000 2.130 33 L HA 0.305 nan 4.340 nan 0.000 0.200 33 L C -0.621 176.356 176.870 0.179 0.000 1.075 33 L CA 1.088 56.015 54.840 0.145 0.000 0.768 33 L CB 0.590 42.731 42.059 0.136 0.000 0.933 33 L HN 0.566 8.850 8.230 0.091 0.000 0.451 34 T N -7.992 106.696 114.554 0.222 0.000 2.900 34 T HA 0.244 nan 4.350 nan 0.000 0.303 34 T C -1.376 173.462 174.700 0.229 0.000 1.142 34 T CA -2.263 59.974 62.100 0.228 0.000 1.007 34 T CB 2.339 71.359 68.868 0.253 0.000 1.156 34 T HN -0.848 7.544 8.240 0.254 0.000 0.490 35 K N 1.521 122.028 120.400 0.178 0.000 2.240 35 K HA 0.214 nan 4.320 nan 0.000 0.237 35 K C 0.082 176.758 176.600 0.128 0.000 1.027 35 K CA -1.322 55.050 56.287 0.141 0.000 0.937 35 K CB 2.051 34.612 32.500 0.103 0.000 1.171 35 K HN 0.205 8.545 8.250 0.150 0.000 0.479 36 A N 1.437 124.318 122.820 0.102 0.000 3.051 36 A HA 0.042 nan 4.320 nan 0.000 0.257 36 A C -1.147 176.316 177.584 -0.201 0.000 1.785 36 A CA 0.292 52.419 52.037 0.150 0.000 1.420 36 A CB -1.919 17.215 19.000 0.224 0.000 1.063 36 A HN 0.229 8.431 8.150 0.086 0.000 0.630 37 V N -3.641 116.139 119.914 -0.224 0.000 3.074 37 V HA 0.466 nan 4.120 nan 0.000 0.314 37 V C -1.613 174.300 176.094 -0.300 0.000 1.117 37 V CA -2.779 59.265 62.300 -0.426 0.000 1.014 37 V CB 3.796 35.510 31.823 -0.181 0.000 1.057 37 V HN -0.153 7.973 8.190 -0.013 0.056 0.438 38 K N 0.749 120.981 120.400 -0.281 0.000 2.202 38 K HA 0.046 nan 4.320 nan 0.000 0.264 38 K C -0.755 175.851 176.600 0.010 0.000 1.010 38 K CA 0.142 56.416 56.287 -0.021 0.000 0.940 38 K CB 0.521 33.035 32.500 0.023 0.000 0.983 38 K HN 0.283 8.323 8.250 -0.350 0.000 0.475 39 N N -0.370 118.361 118.700 0.051 0.000 2.669 39 N HA -0.451 nan 4.740 nan 0.000 0.266 39 N C -1.307 174.221 175.510 0.030 0.000 1.024 39 N CA 1.189 54.263 53.050 0.039 0.000 0.766 39 N CB -1.249 37.255 38.487 0.028 0.000 0.898 39 N HN 0.014 8.380 8.380 0.082 0.063 0.548 40 T N -7.851 106.729 114.554 0.044 0.000 2.926 40 T HA 0.490 nan 4.350 nan 0.000 0.289 40 T C -2.408 172.315 174.700 0.037 0.000 1.054 40 T CA -2.228 59.894 62.100 0.037 0.000 1.015 40 T CB 3.873 72.769 68.868 0.046 0.000 1.167 40 T HN -0.182 8.097 8.240 0.065 0.000 0.526 41 V N -0.487 119.443 119.914 0.027 0.000 2.971 41 V HA 0.846 nan 4.120 nan 0.000 0.309 41 V C -2.103 174.009 176.094 0.029 0.000 1.130 41 V CA -1.964 60.343 62.300 0.011 0.000 0.964 41 V CB 3.901 35.717 31.823 -0.012 0.000 1.029 41 V HN 0.491 8.698 8.190 0.027 0.000 0.427 42 G N 5.631 114.448 108.800 0.028 0.000 2.740 42 G HA2 0.798 nan 3.960 nan 0.000 0.296 42 G HA3 0.798 nan 3.960 nan 0.000 0.296 42 G C -3.308 171.626 174.900 0.058 0.000 1.439 42 G CA 0.092 45.236 45.100 0.073 0.000 1.066 42 G HN 0.411 8.699 8.290 -0.003 0.000 0.527 43 R N 1.411 121.961 120.500 0.083 0.000 2.808 43 R HA 0.930 nan 4.340 nan 0.000 0.272 43 R C -2.354 173.986 176.300 0.066 0.000 0.995 43 R CA -1.905 54.240 56.100 0.075 0.000 0.917 43 R CB 5.136 35.478 30.300 0.070 0.000 1.217 43 R HN 0.566 8.903 8.270 0.111 0.000 0.471 44 A N 0.846 123.663 122.820 -0.004 0.000 2.408 44 A HA 0.876 nan 4.320 nan 0.000 0.295 44 A C -2.639 174.837 177.584 -0.179 0.000 1.040 44 A CA -0.620 51.321 52.037 -0.159 0.000 0.707 44 A CB 2.619 21.552 19.000 -0.111 0.000 1.235 44 A HN 0.374 8.532 8.150 0.013 0.000 0.418 45 L N 1.154 122.261 121.223 -0.194 0.000 2.319 45 L HA 0.876 nan 4.340 nan 0.000 0.267 45 L C -1.271 175.569 176.870 -0.050 0.000 1.011 45 L CA -2.148 52.604 54.840 -0.147 0.000 0.818 45 L CB 3.509 45.472 42.059 -0.159 0.000 1.316 45 L HN 0.782 8.737 8.230 -0.270 0.112 0.432 46 Y N 1.845 122.047 120.300 -0.163 0.000 2.316 46 Y HA -0.006 nan 4.550 nan 0.000 0.331 46 Y C 0.195 175.922 175.900 -0.288 0.000 1.083 46 Y CA -1.016 56.876 58.100 -0.348 0.000 1.206 46 Y CB 1.122 39.211 38.460 -0.619 0.000 1.195 46 Y HN -0.155 8.153 8.280 0.047 0.000 0.497 47 S N 7.578 122.825 115.700 -0.756 0.000 2.372 47 S HA -0.394 nan 4.470 nan 0.000 0.227 47 S C 0.395 174.694 174.600 -0.502 0.000 1.044 47 S CA 2.934 60.799 58.200 -0.558 0.000 1.050 47 S CB 0.094 63.000 63.200 -0.490 0.000 0.901 47 S HN 0.754 8.460 8.310 -0.838 0.101 0.447 48 S N 1.938 117.210 115.700 -0.714 0.000 2.528 48 S HA 0.241 nan 4.470 nan 0.000 0.277 48 S C -1.767 172.776 174.600 -0.094 0.000 1.297 48 S CA -2.020 55.990 58.200 -0.316 0.000 1.052 48 S CB 0.502 63.584 63.200 -0.197 0.000 0.917 48 S HN -0.049 7.416 8.310 -1.409 0.000 0.492 49 P HA 0.078 nan 4.420 nan 0.000 0.269 49 P C -1.206 176.259 177.300 0.276 0.000 1.209 49 P CA -0.036 63.114 63.100 0.083 0.000 0.776 49 P CB 0.493 32.204 31.700 0.018 0.000 0.876 50 I N 1.350 122.076 120.570 0.260 0.000 2.441 50 I HA 0.176 nan 4.170 nan 0.000 0.295 50 I C -0.929 175.228 176.117 0.066 0.000 0.994 50 I CA -2.237 59.186 61.300 0.204 0.000 1.144 50 I CB 2.471 40.505 38.000 0.057 0.000 1.314 50 I HN 0.694 8.903 8.210 0.178 0.107 0.445 51 H N 7.287 126.144 119.070 -0.354 0.000 2.911 51 H HA 0.059 nan 4.556 nan 0.000 0.273 51 H C -0.388 174.697 175.328 -0.406 0.000 1.157 51 H CA -0.475 54.997 56.048 -0.961 0.000 1.402 51 H CB 0.195 29.250 29.762 -1.178 0.000 1.463 51 H HN 0.332 8.626 8.280 0.023 0.000 0.475 52 I N 7.264 127.762 120.570 -0.120 0.000 3.030 52 I HA 0.044 nan 4.170 nan 0.000 0.270 52 I C -1.813 174.408 176.117 0.175 0.000 1.211 52 I CA -0.718 60.610 61.300 0.047 0.000 1.479 52 I CB 2.323 40.379 38.000 0.094 0.000 1.105 52 I HN 0.493 8.590 8.210 -0.188 0.000 0.447 53 W N -5.192 116.017 121.300 -0.151 0.000 3.153 53 W HA 0.423 nan 4.660 nan 0.000 0.316 53 W C -3.073 173.323 176.519 -0.205 0.000 1.255 53 W CA -1.669 55.592 57.345 -0.141 0.000 1.192 53 W CB 1.835 31.270 29.460 -0.042 0.000 1.400 53 W HN -0.782 7.304 8.180 -0.156 0.000 0.568 54 D N 1.233 121.633 120.400 0.001 0.000 2.481 54 D HA 0.356 nan 4.640 nan 0.000 0.246 54 D C 0.528 176.853 176.300 0.041 0.000 1.109 54 D CA -2.739 51.151 54.000 -0.184 0.000 0.845 54 D CB 2.838 43.513 40.800 -0.209 0.000 1.160 54 D HN 0.397 8.844 8.370 0.298 0.102 0.534 55 R N 7.685 128.084 120.500 -0.168 0.000 2.083 55 R HA -0.334 nan 4.340 nan 0.000 0.237 55 R C 0.767 177.142 176.300 0.124 0.000 1.137 55 R CA 2.850 59.001 56.100 0.084 0.000 0.951 55 R CB -0.586 29.687 30.300 -0.046 0.000 0.851 55 R HN -0.007 8.194 8.270 -0.402 -0.172 0.434 56 E N -2.255 117.978 120.200 0.056 0.000 2.153 56 E HA -0.108 nan 4.350 nan 0.000 0.194 56 E C 1.295 177.932 176.600 0.063 0.000 0.988 56 E CA 1.924 58.359 56.400 0.058 0.000 0.811 56 E CB -0.222 29.502 29.700 0.040 0.000 0.746 56 E HN -0.221 8.292 8.360 0.018 -0.143 0.466 57 T N -7.289 107.303 114.554 0.064 0.000 3.039 57 T HA 0.212 nan 4.350 nan 0.000 0.250 57 T C 1.570 176.322 174.700 0.087 0.000 1.052 57 T CA -0.091 62.045 62.100 0.058 0.000 1.125 57 T CB 1.083 69.971 68.868 0.034 0.000 0.908 57 T HN -0.584 7.803 8.240 0.059 -0.112 0.473 58 G N 2.720 111.608 108.800 0.148 0.000 2.175 58 G HA2 -0.415 nan 3.960 nan 0.000 0.244 58 G HA3 -0.415 nan 3.960 nan 0.000 0.244 58 G C -0.799 174.200 174.900 0.166 0.000 0.982 58 G CA -0.238 44.972 45.100 0.183 0.000 0.641 58 G HN 0.494 8.787 8.290 0.166 0.097 0.527 59 N N 1.341 120.119 118.700 0.130 0.000 2.492 59 N HA -0.016 nan 4.740 nan 0.000 0.260 59 N C -1.468 174.138 175.510 0.160 0.000 1.215 59 N CA 1.113 54.222 53.050 0.099 0.000 0.923 59 N CB 0.781 39.291 38.487 0.039 0.000 1.092 59 N HN -0.477 7.882 8.380 0.104 0.083 0.448 60 V N 0.208 120.211 119.914 0.149 0.000 2.864 60 V HA 0.584 nan 4.120 nan 0.000 0.314 60 V C -0.960 175.252 176.094 0.197 0.000 1.073 60 V CA -2.094 60.337 62.300 0.219 0.000 0.956 60 V CB 2.942 34.907 31.823 0.237 0.000 1.023 60 V HN -0.132 8.125 8.190 0.112 0.000 0.435 61 A N 3.975 126.938 122.820 0.238 0.000 2.293 61 A HA 0.429 nan 4.320 nan 0.000 0.302 61 A C -1.248 176.545 177.584 0.347 0.000 1.119 61 A CA -1.549 50.617 52.037 0.215 0.000 0.823 61 A CB 1.792 20.885 19.000 0.156 0.000 1.097 61 A HN 0.369 8.678 8.150 0.266 0.000 0.491 62 N N 0.678 119.492 118.700 0.189 0.000 2.498 62 N HA 0.483 nan 4.740 nan 0.000 0.287 62 N C -1.680 173.927 175.510 0.162 0.000 1.097 62 N CA 0.877 54.004 53.050 0.128 0.000 0.973 62 N CB 1.807 40.293 38.487 -0.000 0.000 1.153 62 N HN -0.079 8.361 8.380 0.101 0.000 0.472 63 F N -2.830 117.146 119.950 0.043 0.000 2.654 63 F HA 0.871 nan 4.527 nan 0.000 0.308 63 F C -2.696 173.040 175.800 -0.106 0.000 1.108 63 F CA -1.378 56.533 58.000 -0.148 0.000 0.957 63 F CB 3.004 41.921 39.000 -0.137 0.000 1.309 63 F HN -0.041 8.173 8.300 -0.145 0.000 0.446 64 V N -2.578 117.299 119.914 -0.062 0.000 2.971 64 V HA 0.806 nan 4.120 nan 0.000 0.309 64 V C -2.457 173.612 176.094 -0.042 0.000 1.130 64 V CA -1.460 60.808 62.300 -0.053 0.000 0.964 64 V CB 3.483 35.264 31.823 -0.070 0.000 1.029 64 V HN 0.403 8.447 8.190 -0.243 0.000 0.427 65 T N 4.168 118.760 114.554 0.062 0.000 2.993 65 T HA 0.584 nan 4.350 nan 0.000 0.312 65 T C -2.103 172.671 174.700 0.123 0.000 1.115 65 T CA -0.970 61.225 62.100 0.158 0.000 1.027 65 T CB 2.529 71.609 68.868 0.352 0.000 1.116 65 T HN 0.374 8.641 8.240 0.045 0.000 0.464 66 S N 7.847 123.664 115.700 0.195 0.000 2.521 66 S HA 1.017 nan 4.470 nan 0.000 0.295 66 S C -2.092 172.719 174.600 0.351 0.000 1.098 66 S CA -0.939 57.315 58.200 0.088 0.000 0.999 66 S CB 2.921 66.142 63.200 0.036 0.000 1.034 66 S HN 0.132 8.596 8.310 0.256 0.000 0.483 67 F N -0.181 119.902 119.950 0.221 0.000 2.668 67 F HA 0.721 nan 4.527 nan 0.000 0.309 67 F C -2.364 173.508 175.800 0.121 0.000 1.117 67 F CA -1.669 56.475 58.000 0.239 0.000 0.951 67 F CB 2.829 41.993 39.000 0.274 0.000 1.323 67 F HN 0.335 8.385 8.300 -0.416 0.000 0.451 68 T N 2.142 116.901 114.554 0.341 0.000 2.807 68 T HA 0.868 nan 4.350 nan 0.000 0.279 68 T C -1.953 172.861 174.700 0.191 0.000 0.993 68 T CA -0.163 62.037 62.100 0.166 0.000 0.970 68 T CB 1.365 70.284 68.868 0.085 0.000 0.950 68 T HN 0.071 8.553 8.240 0.403 0.000 0.441 69 F N 3.423 123.281 119.950 -0.153 0.000 2.603 69 F HA 1.024 nan 4.527 nan 0.000 0.317 69 F C -2.861 172.795 175.800 -0.241 0.000 1.066 69 F CA -2.561 55.247 58.000 -0.320 0.000 0.941 69 F CB 2.938 41.486 39.000 -0.752 0.000 1.291 69 F HN 0.458 8.686 8.300 -0.120 0.000 0.472 70 V N -0.416 119.367 119.914 -0.219 0.000 2.760 70 V HA 0.605 nan 4.120 nan 0.000 0.309 70 V C -1.722 174.327 176.094 -0.075 0.000 1.077 70 V CA -1.084 61.089 62.300 -0.212 0.000 0.910 70 V CB 2.859 34.619 31.823 -0.106 0.000 1.008 70 V HN 0.619 8.773 8.190 -0.060 0.000 0.424 71 I N 3.998 124.531 120.570 -0.061 0.000 2.406 71 I HA 0.455 nan 4.170 nan 0.000 0.290 71 I C -1.782 174.301 176.117 -0.056 0.000 0.999 71 I CA -0.837 60.437 61.300 -0.043 0.000 1.124 71 I CB 1.879 39.918 38.000 0.064 0.000 1.289 71 I HN 0.468 8.624 8.210 -0.090 0.000 0.441 72 N N 7.950 126.605 118.700 -0.075 0.000 2.518 72 N HA 0.359 nan 4.740 nan 0.000 0.254 72 N C -2.221 173.271 175.510 -0.030 0.000 0.979 72 N CA -0.744 52.284 53.050 -0.036 0.000 0.930 72 N CB 2.761 41.241 38.487 -0.012 0.000 1.152 72 N HN 0.449 8.759 8.380 -0.116 0.000 0.505 73 A N 4.160 126.964 122.820 -0.028 0.000 2.304 73 A HA 0.398 nan 4.320 nan 0.000 0.323 73 A C -2.245 175.335 177.584 -0.006 0.000 1.195 73 A CA -3.403 48.618 52.037 -0.027 0.000 0.826 73 A CB 0.246 19.216 19.000 -0.050 0.000 1.184 73 A HN 0.221 8.506 8.150 -0.028 -0.151 0.496 74 P HA -0.119 nan 4.420 nan 0.000 0.220 74 P C -1.131 176.176 177.300 0.011 0.000 1.148 74 P CA 1.111 64.237 63.100 0.043 0.000 0.803 74 P CB 0.596 32.365 31.700 0.116 0.000 0.782 75 N N -1.605 117.082 118.700 -0.021 0.000 2.480 75 N HA 0.115 nan 4.740 nan 0.000 0.289 75 N C 0.124 175.635 175.510 0.001 0.000 1.073 75 N CA -1.213 51.837 53.050 -0.001 0.000 0.885 75 N CB 1.377 39.867 38.487 0.004 0.000 1.421 75 N HN -0.275 8.036 8.380 -0.057 0.034 0.503 76 S N 6.035 121.743 115.700 0.014 0.000 2.500 76 S HA -0.314 nan 4.470 nan 0.000 0.239 76 S C 0.731 175.331 174.600 -0.001 0.000 0.989 76 S CA 2.301 60.496 58.200 -0.007 0.000 0.951 76 S CB -0.273 62.919 63.200 -0.014 0.000 0.759 76 S HN 0.447 8.769 8.310 0.019 0.000 0.523 77 Y N 1.629 121.902 120.300 -0.046 0.000 2.389 77 Y HA -0.139 nan 4.550 nan 0.000 0.292 77 Y C -0.927 174.963 175.900 -0.017 0.000 1.117 77 Y CA 1.930 60.010 58.100 -0.034 0.000 1.195 77 Y CB 1.413 39.856 38.460 -0.028 0.000 1.076 77 Y HN -0.562 8.045 8.280 0.162 -0.230 0.548 78 N N 0.293 119.045 118.700 0.086 0.000 2.609 78 N HA 0.166 nan 4.740 nan 0.000 0.234 78 N C -2.056 173.425 175.510 -0.048 0.000 1.001 78 N CA -0.093 52.979 53.050 0.036 0.000 0.926 78 N CB 1.069 39.575 38.487 0.033 0.000 1.130 78 N HN -0.785 7.650 8.380 0.091 0.000 0.510 79 V N 1.876 121.796 119.914 0.010 0.000 2.686 79 V HA 0.272 nan 4.120 nan 0.000 0.306 79 V C -1.958 174.224 176.094 0.147 0.000 1.065 79 V CA -1.788 60.528 62.300 0.026 0.000 0.894 79 V CB 2.735 34.567 31.823 0.016 0.000 1.004 79 V HN -0.364 7.910 8.190 0.061 -0.048 0.424 80 A N 3.964 126.855 122.820 0.119 0.000 2.608 80 A HA 0.265 nan 4.320 nan 0.000 0.292 80 A C -1.717 176.010 177.584 0.238 0.000 1.066 80 A CA -0.248 51.880 52.037 0.152 0.000 0.676 80 A CB 2.557 21.443 19.000 -0.190 0.000 1.277 80 A HN -0.440 7.756 8.150 0.077 0.000 0.413 81 D N -1.815 118.743 120.400 0.265 0.000 2.431 81 D HA 0.320 nan 4.640 nan 0.000 0.227 81 D C -0.070 176.426 176.300 0.326 0.000 1.030 81 D CA 0.980 55.121 54.000 0.235 0.000 0.897 81 D CB 2.824 43.711 40.800 0.145 0.000 1.058 81 D HN 0.489 9.029 8.370 0.283 0.000 0.500 82 G N -3.098 105.907 108.800 0.341 0.000 2.333 82 G HA2 0.068 nan 3.960 nan 0.000 0.288 82 G HA3 0.068 nan 3.960 nan 0.000 0.288 82 G C -3.678 171.388 174.900 0.277 0.000 1.286 82 G CA 0.370 45.708 45.100 0.397 0.000 0.865 82 G HN -0.814 7.632 8.290 0.260 0.000 0.506 83 F N -1.191 118.860 119.950 0.168 0.000 2.608 83 F HA 0.772 nan 4.527 nan 0.000 0.309 83 F C -2.770 173.129 175.800 0.166 0.000 1.103 83 F CA -1.512 56.515 58.000 0.046 0.000 0.954 83 F CB 3.853 42.837 39.000 -0.027 0.000 1.267 83 F HN -0.031 8.568 8.300 0.498 0.000 0.444 84 T N 1.605 115.838 114.554 -0.535 0.000 2.896 84 T HA 0.743 nan 4.350 nan 0.000 0.297 84 T C -2.711 171.825 174.700 -0.273 0.000 1.108 84 T CA -2.063 59.939 62.100 -0.164 0.000 1.004 84 T CB 3.377 72.237 68.868 -0.013 0.000 1.159 84 T HN 0.752 8.451 8.240 -0.901 0.000 0.499 85 F N 3.459 123.409 119.950 -0.001 0.000 2.482 85 F HA 0.953 nan 4.527 nan 0.000 0.331 85 F C -2.790 173.052 175.800 0.069 0.000 1.115 85 F CA -2.712 55.257 58.000 -0.052 0.000 0.955 85 F CB 3.226 42.338 39.000 0.187 0.000 1.136 85 F HN 0.106 8.624 8.300 0.364 0.000 0.452 86 F N 3.477 122.783 119.950 -1.073 0.000 2.643 86 F HA 0.928 nan 4.527 nan 0.000 0.314 86 F C -2.791 172.536 175.800 -0.788 0.000 1.096 86 F CA -2.804 54.767 58.000 -0.715 0.000 0.953 86 F CB 3.733 42.465 39.000 -0.446 0.000 1.345 86 F HN 0.848 8.161 8.300 -1.645 0.000 0.468 87 I N 0.147 120.555 120.570 -0.271 0.000 2.418 87 I HA 0.674 nan 4.170 nan 0.000 0.287 87 I C -1.944 174.174 176.117 0.000 0.000 1.008 87 I CA -1.099 60.061 61.300 -0.234 0.000 1.104 87 I CB 2.200 40.113 38.000 -0.145 0.000 1.264 87 I HN 0.599 8.791 8.210 -0.029 0.000 0.438 88 A N 6.251 129.080 122.820 0.015 0.000 2.567 88 A HA 0.723 nan 4.320 nan 0.000 0.289 88 A C -3.607 173.988 177.584 0.018 0.000 1.177 88 A CA -2.272 49.794 52.037 0.048 0.000 0.694 88 A CB 1.455 20.522 19.000 0.111 0.000 1.292 88 A HN 0.621 8.724 8.150 -0.078 0.000 0.425 89 P HA -0.023 nan 4.420 nan 0.000 0.268 89 P C 0.490 177.789 177.300 -0.001 0.000 1.208 89 P CA 0.144 63.251 63.100 0.013 0.000 0.777 89 P CB 0.108 31.807 31.700 -0.000 0.000 0.875 90 V N 0.206 120.120 119.914 0.001 0.000 2.324 90 V HA -0.450 nan 4.120 nan 0.000 0.250 90 V C 1.263 177.331 176.094 -0.044 0.000 1.060 90 V CA 3.823 66.108 62.300 -0.026 0.000 1.042 90 V CB -0.537 31.264 31.823 -0.037 0.000 0.650 90 V HN 0.677 8.880 8.190 0.021 0.000 0.450 91 D N -5.990 114.384 120.400 -0.043 0.000 2.324 91 D HA -0.146 nan 4.640 nan 0.000 0.235 91 D C 0.185 176.457 176.300 -0.047 0.000 1.095 91 D CA -0.080 53.890 54.000 -0.049 0.000 0.871 91 D CB -0.533 40.237 40.800 -0.050 0.000 0.906 91 D HN -0.255 8.079 8.370 -0.036 0.014 0.522 92 T N 0.570 115.102 114.554 -0.038 0.000 2.939 92 T HA -0.264 nan 4.350 nan 0.000 0.312 92 T C -1.462 173.204 174.700 -0.055 0.000 1.064 92 T CA 1.749 63.820 62.100 -0.048 0.000 1.136 92 T CB 0.539 69.407 68.868 -0.001 0.000 1.035 92 T HN -0.516 7.524 8.240 -0.027 0.183 0.538 93 K N 6.006 126.350 120.400 -0.093 0.000 2.480 93 K HA 0.476 nan 4.320 nan 0.000 0.258 93 K C -2.690 173.827 176.600 -0.140 0.000 0.990 93 K CA -3.237 52.996 56.287 -0.089 0.000 0.857 93 K CB 2.367 34.821 32.500 -0.077 0.000 1.384 93 K HN -0.228 7.949 8.250 -0.121 0.000 0.446 94 P HA -0.171 nan 4.420 nan 0.000 0.265 94 P C -1.514 175.688 177.300 -0.163 0.000 1.193 94 P CA 0.247 63.255 63.100 -0.153 0.000 0.765 94 P CB 0.365 32.010 31.700 -0.093 0.000 0.823 95 Q N 3.419 123.093 119.800 -0.211 0.000 2.796 95 Q HA 0.428 nan 4.340 nan 0.000 0.178 95 Q C 0.343 176.256 176.000 -0.145 0.000 1.063 95 Q CA -1.761 53.926 55.803 -0.193 0.000 0.848 95 Q CB 1.232 29.818 28.738 -0.254 0.000 3.016 95 Q HN 0.272 8.276 8.270 -0.261 0.109 0.413 96 T N 4.394 118.856 114.554 -0.154 0.000 2.940 96 T HA 0.022 nan 4.350 nan 0.000 0.309 96 T C 0.050 174.756 174.700 0.011 0.000 1.056 96 T CA 1.383 63.407 62.100 -0.126 0.000 1.137 96 T CB 0.238 68.894 68.868 -0.353 0.000 0.976 96 T HN -0.037 8.259 8.240 -0.188 -0.169 0.547 97 G N 1.909 110.740 108.800 0.053 0.000 2.630 97 G HA2 0.356 nan 3.960 nan 0.000 0.223 97 G HA3 0.356 nan 3.960 nan 0.000 0.223 97 G C -0.430 174.588 174.900 0.197 0.000 1.434 97 G CA -1.220 43.935 45.100 0.093 0.000 1.057 97 G HN -0.048 8.257 8.290 0.025 0.000 0.570 98 G N -0.344 108.538 108.800 0.136 0.000 2.611 98 G HA2 -0.462 nan 3.960 nan 0.000 0.301 98 G HA3 -0.462 nan 3.960 nan 0.000 0.301 98 G C 0.786 175.787 174.900 0.169 0.000 1.233 98 G CA 0.589 45.771 45.100 0.136 0.000 0.993 98 G HN -0.397 7.947 8.290 0.091 0.000 0.553 99 G N 0.151 109.073 108.800 0.203 0.000 2.708 99 G HA2 -0.105 nan 3.960 nan 0.000 0.210 99 G HA3 -0.105 nan 3.960 nan 0.000 0.210 99 G C 0.002 174.976 174.900 0.123 0.000 1.141 99 G CA 0.840 46.093 45.100 0.256 0.000 0.788 99 G HN 0.194 8.607 8.290 0.206 0.000 0.531 100 Y N -1.087 119.318 120.300 0.175 0.000 2.490 100 Y HA -0.017 nan 4.550 nan 0.000 0.281 100 Y C -0.462 175.460 175.900 0.036 0.000 1.174 100 Y CA -0.226 57.896 58.100 0.038 0.000 1.295 100 Y CB 0.010 38.453 38.460 -0.029 0.000 1.062 100 Y HN -0.253 8.069 8.280 0.347 0.166 0.522 101 L N -2.795 118.520 121.223 0.154 0.000 4.312 101 L HA -0.511 nan 4.340 nan 0.000 0.427 101 L C 0.654 177.488 176.870 -0.061 0.000 1.149 101 L CA 0.516 55.389 54.840 0.054 0.000 0.978 101 L CB -2.917 39.184 42.059 0.069 0.000 1.963 101 L HN -0.195 8.061 8.230 0.172 0.077 0.970 102 G N -5.580 103.188 108.800 -0.054 0.000 2.168 102 G HA2 -0.456 nan 3.960 nan 0.000 0.263 102 G HA3 -0.456 nan 3.960 nan 0.000 0.263 102 G C 0.471 175.168 174.900 -0.339 0.000 0.977 102 G CA 1.381 46.385 45.100 -0.159 0.000 0.659 102 G HN 0.016 8.270 8.290 0.037 0.059 0.533 103 V N -6.596 113.079 119.914 -0.399 0.000 3.473 103 V HA 0.440 nan 4.120 nan 0.000 0.253 103 V C -0.575 174.978 176.094 -0.902 0.000 1.340 103 V CA -0.350 61.478 62.300 -0.788 0.000 1.103 103 V CB 0.845 32.038 31.823 -1.050 0.000 0.881 103 V HN -0.433 7.566 8.190 -0.217 0.060 0.451 104 F N -1.792 118.062 119.950 -0.160 0.000 2.639 104 F HA 0.231 nan 4.527 nan 0.000 0.339 104 F C -0.158 175.543 175.800 -0.165 0.000 1.071 104 F CA -1.542 56.373 58.000 -0.142 0.000 0.994 104 F CB 3.365 42.298 39.000 -0.111 0.000 1.341 104 F HN -0.650 7.616 8.300 -0.056 0.000 0.498 105 N N -0.851 117.850 118.700 0.001 0.000 2.210 105 N HA 0.071 nan 4.740 nan 0.000 0.203 105 N C -1.202 174.094 175.510 -0.357 0.000 1.175 105 N CA 0.695 53.582 53.050 -0.271 0.000 0.894 105 N CB 1.775 40.148 38.487 -0.190 0.000 1.041 105 N HN 0.617 9.066 8.380 0.114 0.000 0.506 106 S N -3.296 112.351 115.700 -0.088 0.000 2.636 106 S HA 0.094 nan 4.470 nan 0.000 0.268 106 S C -1.398 173.146 174.600 -0.093 0.000 1.159 106 S CA -0.768 57.428 58.200 -0.006 0.000 0.815 106 S CB 2.022 65.199 63.200 -0.037 0.000 1.130 106 S HN -0.884 7.430 8.310 0.006 0.000 0.471 107 A N -0.787 121.962 122.820 -0.118 0.000 2.275 107 A HA 0.125 nan 4.320 nan 0.000 0.212 107 A C -0.368 177.181 177.584 -0.059 0.000 1.201 107 A CA 0.344 52.272 52.037 -0.182 0.000 0.843 107 A CB 0.050 19.026 19.000 -0.040 0.000 0.873 107 A HN 0.373 8.518 8.150 -0.009 0.000 0.492 108 E N -1.779 118.409 120.200 -0.020 0.000 2.283 108 E HA 0.029 nan 4.350 nan 0.000 0.271 108 E C -0.976 175.645 176.600 0.035 0.000 1.031 108 E CA -1.137 55.281 56.400 0.031 0.000 0.868 108 E CB 0.850 30.575 29.700 0.042 0.000 1.094 108 E HN -0.924 7.361 8.360 -0.023 0.061 0.401 109 Y N 3.086 123.358 120.300 -0.047 0.000 2.526 109 Y HA -0.183 nan 4.550 nan 0.000 0.330 109 Y C -0.716 175.172 175.900 -0.020 0.000 1.156 109 Y CA 1.325 59.399 58.100 -0.043 0.000 1.419 109 Y CB 0.561 39.004 38.460 -0.029 0.000 1.250 109 Y HN 0.162 8.566 8.280 0.207 0.000 0.540 110 D N 8.093 128.248 120.400 -0.409 0.000 2.402 110 D HA 0.268 nan 4.640 nan 0.000 0.252 110 D C -0.330 175.752 176.300 -0.364 0.000 1.294 110 D CA -1.219 52.634 54.000 -0.245 0.000 0.948 110 D CB 1.419 42.146 40.800 -0.122 0.000 1.202 110 D HN 0.085 8.067 8.370 -0.646 0.000 0.561 111 K N 6.044 126.293 120.400 -0.251 0.000 2.152 111 K HA -0.321 nan 4.320 nan 0.000 0.206 111 K C 1.438 177.992 176.600 -0.076 0.000 1.048 111 K CA 2.997 59.201 56.287 -0.139 0.000 0.933 111 K CB 0.105 32.643 32.500 0.064 0.000 0.721 111 K HN 0.514 8.709 8.250 -0.092 0.000 0.447 112 T N -5.909 108.611 114.554 -0.056 0.000 3.072 112 T HA 0.010 nan 4.350 nan 0.000 0.266 112 T C 1.333 176.003 174.700 -0.050 0.000 1.127 112 T CA 2.094 64.173 62.100 -0.035 0.000 1.107 112 T CB -0.907 67.945 68.868 -0.027 0.000 0.910 112 T HN -0.345 8.016 8.240 -0.055 -0.154 0.513 113 T N 2.705 117.215 114.554 -0.073 0.000 2.821 113 T HA -0.116 nan 4.350 nan 0.000 0.267 113 T C 0.716 175.381 174.700 -0.059 0.000 1.046 113 T CA 2.259 64.318 62.100 -0.069 0.000 1.139 113 T CB -0.089 68.764 68.868 -0.026 0.000 0.871 113 T HN -0.427 7.581 8.240 -0.101 0.171 0.454 114 Q N -2.278 117.499 119.800 -0.039 0.000 2.423 114 Q HA -0.472 nan 4.340 nan 0.000 0.332 114 Q C -1.749 174.252 176.000 0.002 0.000 1.355 114 Q CA 0.739 56.541 55.803 -0.002 0.000 0.947 114 Q CB -1.528 27.221 28.738 0.019 0.000 1.189 114 Q HN -0.381 7.836 8.270 -0.063 0.016 0.418 115 T N -1.709 112.856 114.554 0.018 0.000 2.881 115 T HA 0.379 nan 4.350 nan 0.000 0.290 115 T C -2.268 172.520 174.700 0.147 0.000 1.000 115 T CA -0.398 61.705 62.100 0.005 0.000 0.978 115 T CB 2.938 71.657 68.868 -0.247 0.000 0.997 115 T HN -0.445 7.823 8.240 0.047 0.000 0.443 116 V N 5.418 125.408 119.914 0.126 0.000 2.495 116 V HA 0.939 nan 4.120 nan 0.000 0.298 116 V C -2.188 174.025 176.094 0.198 0.000 1.031 116 V CA -1.700 60.711 62.300 0.186 0.000 0.871 116 V CB 2.307 34.214 31.823 0.139 0.000 0.988 116 V HN 0.492 8.728 8.190 0.077 0.000 0.432 117 A N 6.937 129.920 122.820 0.272 0.000 2.515 117 A HA 0.975 nan 4.320 nan 0.000 0.296 117 A C -2.436 175.297 177.584 0.249 0.000 1.094 117 A CA -1.758 50.428 52.037 0.249 0.000 0.718 117 A CB 4.032 23.180 19.000 0.246 0.000 1.307 117 A HN 0.529 8.862 8.150 0.305 0.000 0.408 118 V N 0.271 120.345 119.914 0.266 0.000 2.407 118 V HA 0.543 nan 4.120 nan 0.000 0.291 118 V C -1.632 174.510 176.094 0.079 0.000 1.018 118 V CA -1.102 61.306 62.300 0.180 0.000 0.842 118 V CB 1.533 33.537 31.823 0.302 0.000 0.996 118 V HN 0.533 8.904 8.190 0.302 0.000 0.426 119 E N 6.144 126.285 120.200 -0.098 0.000 2.222 119 E HA 0.825 nan 4.350 nan 0.000 0.272 119 E C -1.077 175.219 176.600 -0.506 0.000 0.982 119 E CA -2.816 53.525 56.400 -0.100 0.000 0.842 119 E CB 2.692 32.409 29.700 0.029 0.000 1.144 119 E HN 0.545 8.847 8.360 -0.096 0.000 0.397 120 F N -0.161 119.812 119.950 0.039 0.000 2.564 120 F HA 0.256 nan 4.527 nan 0.000 0.368 120 F C -1.369 174.571 175.800 0.233 0.000 1.127 120 F CA -1.380 56.568 58.000 -0.088 0.000 1.170 120 F CB 0.707 39.592 39.000 -0.192 0.000 1.397 120 F HN 0.748 9.239 8.300 0.318 0.000 0.493 121 D N 4.352 124.868 120.400 0.195 0.000 2.316 121 D HA 0.240 nan 4.640 nan 0.000 0.245 121 D C 0.214 176.714 176.300 0.333 0.000 1.171 121 D CA -0.534 53.565 54.000 0.165 0.000 0.856 121 D CB 1.929 42.568 40.800 -0.269 0.000 1.090 121 D HN -0.098 8.239 8.370 -0.056 0.000 0.476 122 T N 1.967 116.751 114.554 0.384 0.000 3.054 122 T HA 0.305 nan 4.350 nan 0.000 0.255 122 T C -0.949 173.917 174.700 0.277 0.000 1.035 122 T CA -0.796 61.473 62.100 0.283 0.000 0.941 122 T CB 0.360 69.398 68.868 0.283 0.000 1.026 122 T HN 0.180 8.660 8.240 0.400 0.000 0.533 123 F N 2.162 122.204 119.950 0.153 0.000 2.547 123 F HA 0.339 nan 4.527 nan 0.000 0.316 123 F C -2.477 173.419 175.800 0.161 0.000 1.121 123 F CA -1.563 56.510 58.000 0.123 0.000 0.911 123 F CB 3.828 42.887 39.000 0.097 0.000 1.179 123 F HN -0.428 8.343 8.300 0.400 -0.231 0.443 124 Y N 7.947 127.768 120.300 -0.798 0.000 2.486 124 Y HA -0.031 nan 4.550 nan 0.000 0.348 124 Y C -1.752 173.700 175.900 -0.748 0.000 1.000 124 Y CA -0.899 56.844 58.100 -0.596 0.000 1.253 124 Y CB 0.185 38.363 38.460 -0.470 0.000 1.140 124 Y HN 0.243 8.041 8.280 -0.802 0.000 0.526 125 N N 8.871 126.960 118.700 -1.019 0.000 2.501 125 N HA 0.171 nan 4.740 nan 0.000 0.245 125 N C -0.349 174.232 175.510 -1.548 0.000 0.974 125 N CA -0.986 51.369 53.050 -1.158 0.000 0.941 125 N CB 0.858 38.528 38.487 -1.362 0.000 1.122 125 N HN -0.273 7.930 8.380 -0.711 -0.250 0.507 126 A N 6.866 128.878 122.820 -1.347 0.000 1.915 126 A HA -0.358 nan 4.320 nan 0.000 0.220 126 A C 1.424 178.651 177.584 -0.596 0.000 1.198 126 A CA 3.184 54.648 52.037 -0.955 0.000 0.647 126 A CB -0.414 18.315 19.000 -0.452 0.000 0.825 126 A HN 0.759 8.282 8.150 -1.046 0.000 0.456 127 A N -4.312 118.152 122.820 -0.594 0.000 2.125 127 A HA -0.085 nan 4.320 nan 0.000 0.219 127 A C 0.301 177.852 177.584 -0.055 0.000 1.156 127 A CA 1.777 53.659 52.037 -0.257 0.000 0.671 127 A CB -0.338 18.623 19.000 -0.065 0.000 0.794 127 A HN 0.044 7.757 8.150 -0.729 0.000 0.459 128 W N -7.564 113.664 121.300 -0.120 0.000 2.166 128 W HA 0.305 nan 4.660 nan 0.000 0.196 128 W C -0.988 175.503 176.519 -0.047 0.000 0.895 128 W CA -1.011 56.292 57.345 -0.069 0.000 1.069 128 W CB 0.992 30.411 29.460 -0.068 0.000 0.798 128 W HN -0.603 6.958 8.180 -0.961 0.042 0.647 129 D N 3.412 123.664 120.400 -0.246 0.000 2.362 129 D HA 0.273 nan 4.640 nan 0.000 0.242 129 D C -1.568 174.799 176.300 0.112 0.000 1.132 129 D CA -0.316 53.691 54.000 0.011 0.000 0.907 129 D CB 0.512 41.320 40.800 0.014 0.000 1.195 129 D HN -0.120 7.776 8.370 -0.791 0.000 0.429 130 P HA 0.009 nan 4.420 nan 0.000 0.261 130 P C 0.748 178.029 177.300 -0.032 0.000 1.183 130 P CA 0.780 63.839 63.100 -0.068 0.000 0.761 130 P CB 0.255 31.825 31.700 -0.218 0.000 0.785 131 S N 5.785 121.474 115.700 -0.020 0.000 2.407 131 S HA -0.434 nan 4.470 nan 0.000 0.235 131 S C 0.501 174.952 174.600 -0.248 0.000 1.036 131 S CA 3.237 61.390 58.200 -0.079 0.000 1.013 131 S CB -0.490 62.691 63.200 -0.031 0.000 0.820 131 S HN 0.519 8.829 8.310 -0.001 0.000 0.476 132 N N -1.551 117.024 118.700 -0.209 0.000 2.519 132 N HA -0.220 nan 4.740 nan 0.000 0.186 132 N C 0.361 175.661 175.510 -0.350 0.000 1.062 132 N CA 0.724 53.645 53.050 -0.216 0.000 0.910 132 N CB -0.889 37.523 38.487 -0.125 0.000 0.958 132 N HN -0.489 7.771 8.380 -0.148 0.031 0.445 133 R N -3.655 116.493 120.500 -0.586 0.000 3.776 133 R HA -0.382 nan 4.340 nan 0.000 0.312 133 R C -1.186 174.906 176.300 -0.347 0.000 1.181 133 R CA 1.087 56.681 56.100 -0.844 0.000 0.836 133 R CB -2.567 27.198 30.300 -0.891 0.000 1.324 133 R HN 0.035 7.794 8.270 -0.546 0.184 0.501 134 D N -0.606 119.688 120.400 -0.177 0.000 2.225 134 D HA 0.132 nan 4.640 nan 0.000 0.249 134 D C -0.307 176.077 176.300 0.139 0.000 1.052 134 D CA -0.584 53.389 54.000 -0.043 0.000 0.909 134 D CB 1.873 42.666 40.800 -0.013 0.000 1.186 134 D HN -0.279 8.276 8.370 -0.194 -0.302 0.431 135 R N 0.884 121.437 120.500 0.089 0.000 2.679 135 R HA 0.196 nan 4.340 nan 0.000 0.268 135 R C -0.298 176.241 176.300 0.398 0.000 1.044 135 R CA 1.139 57.344 56.100 0.174 0.000 1.105 135 R CB 0.120 30.309 30.300 -0.186 0.000 0.989 135 R HN 0.522 8.771 8.270 -0.035 0.000 0.447 136 H N -2.618 116.697 119.070 0.408 0.000 2.990 136 H HA 0.752 nan 4.556 nan 0.000 0.336 136 H C -2.330 173.182 175.328 0.308 0.000 1.306 136 H CA -1.697 54.572 56.048 0.367 0.000 1.118 136 H CB 3.013 32.896 29.762 0.202 0.000 1.856 136 H HN 0.035 8.430 8.280 0.192 0.000 0.538 137 I N -1.097 119.563 120.570 0.150 0.000 2.412 137 I HA 0.374 nan 4.170 nan 0.000 0.296 137 I C -1.302 174.811 176.117 -0.006 0.000 0.987 137 I CA -1.191 59.990 61.300 -0.198 0.000 1.180 137 I CB 2.023 39.862 38.000 -0.267 0.000 1.340 137 I HN 0.574 8.839 8.210 0.268 0.105 0.455 138 G N 3.864 112.618 108.800 -0.076 0.000 2.660 138 G HA2 0.769 nan 3.960 nan 0.000 0.294 138 G HA3 0.769 nan 3.960 nan 0.000 0.294 138 G C -2.639 172.275 174.900 0.023 0.000 1.369 138 G CA -1.028 44.112 45.100 0.065 0.000 0.912 138 G HN 0.028 8.161 8.290 -0.260 0.000 0.479 139 I N 0.553 121.163 120.570 0.067 0.000 2.355 139 I HA 0.358 nan 4.170 nan 0.000 0.288 139 I C -1.892 174.272 176.117 0.080 0.000 0.999 139 I CA -0.925 60.429 61.300 0.089 0.000 1.163 139 I CB 1.413 39.473 38.000 0.099 0.000 1.316 139 I HN -0.030 8.227 8.210 0.078 0.000 0.454 140 D N 8.754 129.210 120.400 0.092 0.000 2.192 140 D HA 0.481 nan 4.640 nan 0.000 0.246 140 D C -1.731 174.602 176.300 0.056 0.000 1.042 140 D CA -1.121 52.878 54.000 -0.002 0.000 0.847 140 D CB 2.040 42.802 40.800 -0.064 0.000 1.186 140 D HN 0.526 8.981 8.370 0.142 0.000 0.461 141 V N 1.083 120.981 119.914 -0.027 0.000 2.398 141 V HA 0.237 nan 4.120 nan 0.000 0.282 141 V C -0.522 175.548 176.094 -0.040 0.000 1.014 141 V CA -1.604 60.736 62.300 0.067 0.000 0.838 141 V CB 0.171 32.078 31.823 0.141 0.000 1.018 141 V HN 0.301 8.426 8.190 -0.109 0.000 0.432 142 N N 4.819 123.518 118.700 -0.001 0.000 2.708 142 N HA -0.463 nan 4.740 nan 0.000 0.251 142 N C -1.695 173.595 175.510 -0.367 0.000 1.123 142 N CA 1.630 54.587 53.050 -0.154 0.000 0.739 142 N CB -0.071 38.017 38.487 -0.666 0.000 1.113 142 N HN 0.618 9.133 8.380 0.224 0.000 0.561 143 S N -5.124 110.099 115.700 -0.795 0.000 2.558 143 S HA 0.187 nan 4.470 nan 0.000 0.277 143 S C -1.658 172.213 174.600 -1.214 0.000 1.143 143 S CA -0.566 57.164 58.200 -0.782 0.000 0.865 143 S CB 2.083 65.102 63.200 -0.301 0.000 1.102 143 S HN -0.805 6.823 8.310 -1.077 0.036 0.454 144 I N 1.705 121.732 120.570 -0.906 0.000 3.291 144 I HA -0.165 nan 4.170 nan 0.000 0.279 144 I C -1.099 174.727 176.117 -0.485 0.000 1.294 144 I CA -0.917 59.951 61.300 -0.721 0.000 1.428 144 I CB 0.620 38.212 38.000 -0.681 0.000 1.070 144 I HN 0.270 8.100 8.210 -0.635 0.000 0.478 145 K N 1.944 122.133 120.400 -0.351 0.000 2.231 145 K HA 0.043 nan 4.320 nan 0.000 0.275 145 K C -0.213 176.353 176.600 -0.058 0.000 1.105 145 K CA -0.865 55.374 56.287 -0.081 0.000 0.931 145 K CB -0.243 32.252 32.500 -0.008 0.000 1.296 145 K HN -0.448 7.507 8.250 -0.392 0.060 0.446 146 S N 6.121 121.828 115.700 0.012 0.000 2.554 146 S HA -0.207 nan 4.470 nan 0.000 0.290 146 S C 0.146 174.766 174.600 0.034 0.000 1.309 146 S CA 1.212 59.431 58.200 0.030 0.000 1.047 146 S CB 0.203 63.469 63.200 0.110 0.000 0.828 146 S HN 0.177 8.537 8.310 0.083 0.000 0.509 147 V N 4.494 124.430 119.914 0.037 0.000 2.649 147 V HA -0.077 nan 4.120 nan 0.000 0.248 147 V C -0.600 175.522 176.094 0.047 0.000 1.054 147 V CA 0.914 63.239 62.300 0.042 0.000 1.073 147 V CB 0.881 32.736 31.823 0.054 0.000 0.699 147 V HN 0.702 8.915 8.190 0.038 0.000 0.463 148 N N -3.740 114.995 118.700 0.059 0.000 2.484 148 N HA 0.296 nan 4.740 nan 0.000 0.269 148 N C -2.777 172.782 175.510 0.082 0.000 1.237 148 N CA -0.189 52.898 53.050 0.062 0.000 0.838 148 N CB 3.350 41.873 38.487 0.061 0.000 1.593 148 N HN -0.689 7.707 8.380 0.066 0.024 0.485 149 T N -5.098 109.508 114.554 0.087 0.000 2.792 149 T HA 0.600 nan 4.350 nan 0.000 0.303 149 T C -2.289 172.488 174.700 0.128 0.000 1.310 149 T CA -0.932 61.246 62.100 0.130 0.000 1.007 149 T CB 3.566 72.510 68.868 0.127 0.000 1.335 149 T HN -0.220 8.063 8.240 0.071 0.000 0.504 150 K N -0.375 120.135 120.400 0.182 0.000 2.571 150 K HA 0.307 nan 4.320 nan 0.000 0.252 150 K C -1.606 175.157 176.600 0.273 0.000 0.956 150 K CA -1.137 55.267 56.287 0.195 0.000 0.822 150 K CB 2.332 34.946 32.500 0.190 0.000 1.286 150 K HN 0.401 8.793 8.250 0.237 0.000 0.439 151 S N 6.036 121.886 115.700 0.251 0.000 2.552 151 S HA -0.007 nan 4.470 nan 0.000 0.289 151 S C -0.961 173.846 174.600 0.345 0.000 1.304 151 S CA 1.573 59.934 58.200 0.268 0.000 1.063 151 S CB 0.215 63.520 63.200 0.175 0.000 0.848 151 S HN 0.341 8.768 8.310 0.196 0.000 0.499 152 W N 7.047 128.363 121.300 0.026 0.000 2.900 152 W HA 0.151 nan 4.660 nan 0.000 0.336 152 W C -2.589 173.864 176.519 -0.109 0.000 1.064 152 W CA -1.215 55.970 57.345 -0.267 0.000 1.237 152 W CB 3.188 32.434 29.460 -0.357 0.000 1.391 152 W HN 0.658 8.898 8.180 0.287 0.112 0.468 153 K N 7.674 127.854 120.400 -0.366 0.000 2.285 153 K HA 0.021 nan 4.320 nan 0.000 0.286 153 K C -0.987 175.194 176.600 -0.698 0.000 1.072 153 K CA -0.964 55.083 56.287 -0.399 0.000 0.913 153 K CB 0.733 33.199 32.500 -0.057 0.000 1.067 153 K HN -0.290 7.912 8.250 -0.080 0.000 0.479 154 L N 5.338 126.031 121.223 -0.884 0.000 2.455 154 L HA -0.082 nan 4.340 nan 0.000 0.272 154 L C -0.496 176.140 176.870 -0.391 0.000 1.174 154 L CA 0.467 54.902 54.840 -0.674 0.000 0.869 154 L CB 0.769 42.480 42.059 -0.580 0.000 1.130 154 L HN 0.377 8.128 8.230 -0.798 0.000 0.474 155 Q N 6.750 126.313 119.800 -0.395 0.000 2.462 155 Q HA 0.083 nan 4.340 nan 0.000 0.247 155 Q C -1.035 174.840 176.000 -0.208 0.000 1.044 155 Q CA -1.510 54.004 55.803 -0.482 0.000 0.803 155 Q CB 0.470 28.579 28.738 -1.049 0.000 1.190 155 Q HN -0.170 7.996 8.270 -0.173 0.000 0.507 156 N N 4.805 123.417 118.700 -0.145 0.000 2.359 156 N HA -0.436 nan 4.740 nan 0.000 0.261 156 N C 0.756 176.233 175.510 -0.056 0.000 1.267 156 N CA 1.590 54.593 53.050 -0.078 0.000 0.864 156 N CB 0.213 38.657 38.487 -0.071 0.000 1.063 156 N HN 0.657 8.936 8.380 -0.167 0.000 0.474 157 G N 6.178 114.956 108.800 -0.035 0.000 2.189 157 G HA2 -0.537 nan 3.960 nan 0.000 0.267 157 G HA3 -0.537 nan 3.960 nan 0.000 0.267 157 G C -0.861 174.026 174.900 -0.022 0.000 0.975 157 G CA 0.113 45.195 45.100 -0.029 0.000 0.644 157 G HN 0.727 8.999 8.290 -0.030 0.000 0.537 158 E N 0.370 120.568 120.200 -0.004 0.000 2.242 158 E HA 0.111 nan 4.350 nan 0.000 0.275 158 E C -0.762 175.860 176.600 0.036 0.000 1.002 158 E CA -0.889 55.536 56.400 0.042 0.000 0.841 158 E CB 1.720 31.464 29.700 0.073 0.000 1.109 158 E HN -0.530 7.758 8.360 -0.006 0.068 0.394 159 E N 1.049 121.251 120.200 0.002 0.000 2.344 159 E HA -0.044 nan 4.350 nan 0.000 0.270 159 E C -1.320 175.171 176.600 -0.183 0.000 1.021 159 E CA 0.155 56.492 56.400 -0.105 0.000 0.887 159 E CB 0.649 30.317 29.700 -0.053 0.000 0.997 159 E HN 0.219 8.595 8.360 0.028 0.000 0.429 160 A N 5.338 127.875 122.820 -0.472 0.000 2.331 160 A HA 0.364 nan 4.320 nan 0.000 0.320 160 A C -1.697 175.656 177.584 -0.386 0.000 1.138 160 A CA -1.422 50.225 52.037 -0.649 0.000 0.790 160 A CB 2.428 20.752 19.000 -1.126 0.000 1.206 160 A HN 0.780 8.582 8.150 -0.581 0.000 0.470 161 N N 3.288 121.825 118.700 -0.272 0.000 2.426 161 N HA 0.643 nan 4.740 nan 0.000 0.275 161 N C -1.332 174.044 175.510 -0.223 0.000 1.019 161 N CA -0.749 52.191 53.050 -0.183 0.000 0.941 161 N CB 1.550 39.968 38.487 -0.116 0.000 1.123 161 N HN -0.006 8.199 8.380 -0.291 0.000 0.486 162 V N 4.041 123.739 119.914 -0.361 0.000 2.769 162 V HA 0.725 nan 4.120 nan 0.000 0.312 162 V C -1.571 174.235 176.094 -0.481 0.000 1.061 162 V CA -1.288 60.729 62.300 -0.471 0.000 0.931 162 V CB 3.435 34.731 31.823 -0.878 0.000 1.010 162 V HN 0.722 8.669 8.190 -0.405 0.000 0.433 163 V N 4.357 124.113 119.914 -0.264 0.000 2.569 163 V HA 0.682 nan 4.120 nan 0.000 0.301 163 V C -1.604 174.441 176.094 -0.082 0.000 1.044 163 V CA -0.693 61.508 62.300 -0.165 0.000 0.874 163 V CB 2.350 34.118 31.823 -0.092 0.000 1.002 163 V HN -0.071 8.019 8.190 -0.167 0.000 0.424 164 I N 6.478 127.024 120.570 -0.040 0.000 2.389 164 I HA 0.712 nan 4.170 nan 0.000 0.288 164 I C -2.194 173.929 176.117 0.009 0.000 0.999 164 I CA -1.232 60.100 61.300 0.053 0.000 1.129 164 I CB 2.195 40.287 38.000 0.153 0.000 1.288 164 I HN 0.523 8.700 8.210 -0.056 0.000 0.444 165 A N 6.944 129.734 122.820 -0.050 0.000 2.371 165 A HA 0.832 nan 4.320 nan 0.000 0.311 165 A C -2.749 174.689 177.584 -0.244 0.000 1.068 165 A CA -2.013 49.919 52.037 -0.175 0.000 0.744 165 A CB 3.558 22.480 19.000 -0.129 0.000 1.239 165 A HN 0.870 9.012 8.150 -0.013 0.000 0.435 166 F N 3.267 122.805 119.950 -0.685 0.000 2.449 166 F HA 0.507 nan 4.527 nan 0.000 0.342 166 F C -2.508 173.090 175.800 -0.337 0.000 1.127 166 F CA -2.168 55.479 58.000 -0.588 0.000 0.975 166 F CB 3.372 41.779 39.000 -0.989 0.000 1.146 166 F HN 0.760 8.675 8.300 -0.641 0.000 0.444 167 N N 7.479 125.631 118.700 -0.914 0.000 2.457 167 N HA 0.292 nan 4.740 nan 0.000 0.250 167 N C -0.451 174.527 175.510 -0.888 0.000 0.982 167 N CA -1.536 51.121 53.050 -0.654 0.000 0.941 167 N CB 2.024 40.273 38.487 -0.396 0.000 1.120 167 N HN 0.388 8.217 8.380 -0.918 0.000 0.505 168 A N 7.178 129.680 122.820 -0.530 0.000 2.019 168 A HA -0.177 nan 4.320 nan 0.000 0.219 168 A C 0.543 178.021 177.584 -0.177 0.000 1.164 168 A CA 2.570 54.448 52.037 -0.264 0.000 0.644 168 A CB -0.601 18.415 19.000 0.026 0.000 0.805 168 A HN 0.737 8.692 8.150 -0.325 0.000 0.449 169 A N -1.275 121.439 122.820 -0.176 0.000 1.873 169 A HA -0.148 nan 4.320 nan 0.000 0.215 169 A C 1.279 178.791 177.584 -0.119 0.000 1.186 169 A CA 2.699 54.668 52.037 -0.114 0.000 0.616 169 A CB -0.285 18.656 19.000 -0.098 0.000 0.823 169 A HN 0.161 8.167 8.150 -0.199 0.025 0.442 170 T N -7.426 107.024 114.554 -0.173 0.000 3.040 170 T HA 0.148 nan 4.350 nan 0.000 0.250 170 T C 0.859 175.467 174.700 -0.153 0.000 1.058 170 T CA -0.795 61.221 62.100 -0.141 0.000 0.988 170 T CB 0.468 69.256 68.868 -0.134 0.000 0.993 170 T HN -0.422 7.679 8.240 -0.232 0.000 0.519 171 N N -1.472 117.067 118.700 -0.267 0.000 2.741 171 N HA -0.411 nan 4.740 nan 0.000 0.250 171 N C -1.788 173.636 175.510 -0.144 0.000 1.115 171 N CA 0.862 53.797 53.050 -0.191 0.000 0.724 171 N CB -0.472 38.055 38.487 0.066 0.000 1.090 171 N HN -0.017 8.142 8.380 -0.369 0.000 0.558 172 V N -1.547 118.189 119.914 -0.298 0.000 2.432 172 V HA 0.435 nan 4.120 nan 0.000 0.275 172 V C -1.285 174.737 176.094 -0.118 0.000 1.043 172 V CA -0.208 62.010 62.300 -0.136 0.000 0.925 172 V CB 0.819 32.573 31.823 -0.115 0.000 0.985 172 V HN -0.832 7.081 8.190 -0.409 0.032 0.466 173 L N 9.955 131.234 121.223 0.094 0.000 2.282 173 L HA 0.812 nan 4.340 nan 0.000 0.288 173 L C -2.063 174.856 176.870 0.081 0.000 1.033 173 L CA -1.203 53.741 54.840 0.174 0.000 0.807 173 L CB 2.861 45.100 42.059 0.299 0.000 1.209 173 L HN 0.641 8.940 8.230 0.114 0.000 0.423 174 T N 5.096 119.675 114.554 0.041 0.000 2.893 174 T HA 0.708 nan 4.350 nan 0.000 0.291 174 T C -1.958 172.774 174.700 0.053 0.000 1.028 174 T CA -2.059 60.062 62.100 0.035 0.000 0.995 174 T CB 3.326 72.193 68.868 -0.002 0.000 1.051 174 T HN 0.792 9.043 8.240 0.018 0.000 0.470 175 V N 3.061 123.014 119.914 0.065 0.000 2.735 175 V HA 0.820 nan 4.120 nan 0.000 0.310 175 V C -1.721 174.416 176.094 0.073 0.000 1.061 175 V CA -1.293 61.057 62.300 0.084 0.000 0.913 175 V CB 3.503 35.384 31.823 0.097 0.000 1.005 175 V HN 1.016 9.242 8.190 0.060 0.000 0.428 176 S N 4.182 119.919 115.700 0.062 0.000 2.538 176 S HA 0.884 nan 4.470 nan 0.000 0.288 176 S C -2.443 172.193 174.600 0.060 0.000 1.108 176 S CA -0.667 57.569 58.200 0.060 0.000 0.971 176 S CB 3.084 66.294 63.200 0.017 0.000 1.041 176 S HN 0.263 8.601 8.310 0.046 0.000 0.483 177 L N 4.143 125.430 121.223 0.107 0.000 2.410 177 L HA 0.706 nan 4.340 nan 0.000 0.270 177 L C -2.481 174.434 176.870 0.076 0.000 0.983 177 L CA -0.691 54.185 54.840 0.059 0.000 0.822 177 L CB 3.877 45.984 42.059 0.081 0.000 1.285 177 L HN 0.809 9.136 8.230 0.161 0.000 0.409 178 T N 6.903 121.415 114.554 -0.071 0.000 2.893 178 T HA 0.705 nan 4.350 nan 0.000 0.293 178 T C -1.682 172.923 174.700 -0.158 0.000 1.027 178 T CA -0.571 61.510 62.100 -0.032 0.000 0.988 178 T CB 2.641 71.496 68.868 -0.022 0.000 1.043 178 T HN 0.154 8.297 8.240 -0.161 0.000 0.461 179 Y N 3.401 123.767 120.300 0.110 0.000 2.446 179 Y HA 0.370 nan 4.550 nan 0.000 0.338 179 Y C -1.432 174.490 175.900 0.038 0.000 1.055 179 Y CA -1.916 56.227 58.100 0.072 0.000 1.101 179 Y CB 1.047 39.580 38.460 0.123 0.000 1.221 179 Y HN 0.687 9.113 8.280 0.242 0.000 0.460 180 P HA -0.248 nan 4.420 nan 0.000 0.216 180 P C -1.095 176.261 177.300 0.092 0.000 1.157 180 P CA 2.113 65.275 63.100 0.104 0.000 0.880 180 P CB 0.383 32.133 31.700 0.084 0.000 0.791 189 T N 8.718 123.343 114.554 0.119 0.000 2.829 189 T HA 0.466 nan 4.350 nan 0.000 0.282 189 T C -1.737 173.010 174.700 0.079 0.000 0.990 189 T CA -0.473 61.681 62.100 0.091 0.000 1.028 189 T CB 1.696 70.692 68.868 0.213 0.000 0.951 189 T HN 0.056 8.410 8.240 0.190 0.000 0.460 190 S N 2.111 117.729 115.700 -0.136 0.000 2.570 190 S HA 0.743 nan 4.470 nan 0.000 0.286 190 S C -1.877 172.497 174.600 -0.377 0.000 1.099 190 S CA -1.498 56.644 58.200 -0.097 0.000 0.913 190 S CB 2.042 65.222 63.200 -0.034 0.000 1.085 190 S HN 0.019 8.185 8.310 -0.239 0.000 0.480 191 Y N 1.426 121.795 120.300 0.115 0.000 2.524 191 Y HA 0.163 nan 4.550 nan 0.000 0.347 191 Y C -2.141 173.805 175.900 0.077 0.000 1.005 191 Y CA -0.982 57.193 58.100 0.125 0.000 1.025 191 Y CB 4.598 43.171 38.460 0.188 0.000 1.275 191 Y HN 0.607 9.041 8.280 0.256 0.000 0.460 192 T N 2.817 117.494 114.554 0.205 0.000 2.923 192 T HA 0.758 nan 4.350 nan 0.000 0.311 192 T C -2.701 172.067 174.700 0.115 0.000 1.183 192 T CA -0.601 61.574 62.100 0.125 0.000 1.020 192 T CB 1.811 70.721 68.868 0.070 0.000 1.165 192 T HN 0.169 8.538 8.240 0.216 0.000 0.482 193 L N 3.337 124.613 121.223 0.087 0.000 2.506 193 L HA 0.657 nan 4.340 nan 0.000 0.257 193 L C -3.049 173.858 176.870 0.061 0.000 0.964 193 L CA -0.632 54.254 54.840 0.076 0.000 0.836 193 L CB 3.969 46.073 42.059 0.075 0.000 1.384 193 L HN 0.509 8.785 8.230 0.077 0.000 0.410 194 S N 1.901 117.634 115.700 0.056 0.000 2.588 194 S HA 0.659 nan 4.470 nan 0.000 0.269 194 S C -2.174 172.458 174.600 0.052 0.000 1.157 194 S CA -0.799 57.432 58.200 0.052 0.000 0.824 194 S CB 2.855 66.073 63.200 0.030 0.000 1.126 194 S HN -0.058 8.286 8.310 0.056 0.000 0.464 195 D N -0.692 119.744 120.400 0.060 0.000 2.710 195 D HA 0.134 nan 4.640 nan 0.000 0.276 195 D C -2.390 173.952 176.300 0.070 0.000 1.267 195 D CA -0.153 53.882 54.000 0.059 0.000 0.772 195 D CB 4.144 44.985 40.800 0.068 0.000 1.299 195 D HN -0.126 8.286 8.370 0.068 0.000 0.421 196 V N -0.966 118.984 119.914 0.061 0.000 2.407 196 V HA 0.716 nan 4.120 nan 0.000 0.278 196 V C -1.324 174.837 176.094 0.112 0.000 1.037 196 V CA -1.117 61.228 62.300 0.075 0.000 0.900 196 V CB 0.841 32.686 31.823 0.036 0.000 0.983 196 V HN 0.045 8.265 8.190 0.049 0.000 0.459 197 V N 8.672 128.699 119.914 0.188 0.000 2.487 197 V HA 0.334 nan 4.120 nan 0.000 0.298 197 V C -0.751 175.455 176.094 0.187 0.000 1.028 197 V CA -1.363 61.043 62.300 0.176 0.000 0.860 197 V CB 2.636 34.570 31.823 0.186 0.000 0.991 197 V HN 0.545 8.892 8.190 0.262 0.000 0.427 198 S N 5.834 121.592 115.700 0.097 0.000 3.483 198 S HA 0.084 nan 4.470 nan 0.000 0.274 198 S C 1.174 175.762 174.600 -0.020 0.000 1.289 198 S CA -1.268 56.962 58.200 0.050 0.000 0.938 198 S CB -1.380 61.821 63.200 0.003 0.000 1.453 198 S HN 0.412 8.769 8.310 0.079 0.000 0.494 199 L N 6.300 127.499 121.223 -0.039 0.000 2.021 199 L HA -0.445 nan 4.340 nan 0.000 0.215 199 L C 1.141 177.853 176.870 -0.263 0.000 1.074 199 L CA 3.706 58.446 54.840 -0.166 0.000 0.760 199 L CB -0.303 41.544 42.059 -0.354 0.000 0.889 199 L HN -0.262 7.981 8.230 0.078 0.034 0.433 200 K N -2.566 117.566 120.400 -0.446 0.000 2.211 200 K HA -0.332 nan 4.320 nan 0.000 0.204 200 K C 0.503 176.672 176.600 -0.718 0.000 1.047 200 K CA 2.525 58.183 56.287 -1.049 0.000 0.935 200 K CB -0.628 31.311 32.500 -0.936 0.000 0.728 200 K HN 0.054 8.123 8.250 -0.284 0.011 0.452 201 D N -3.187 117.024 120.400 -0.315 0.000 2.327 201 D HA -0.014 nan 4.640 nan 0.000 0.205 201 D C 0.807 177.093 176.300 -0.023 0.000 0.989 201 D CA 1.604 55.519 54.000 -0.141 0.000 0.873 201 D CB 0.966 41.723 40.800 -0.071 0.000 0.955 201 D HN -0.252 7.820 8.370 -0.241 0.154 0.515 202 V N -1.972 117.933 119.914 -0.015 0.000 2.403 202 V HA 0.071 nan 4.120 nan 0.000 0.239 202 V C 0.599 176.736 176.094 0.072 0.000 1.041 202 V CA 1.326 63.654 62.300 0.046 0.000 1.051 202 V CB 1.511 33.367 31.823 0.055 0.000 0.704 202 V HN -0.644 7.390 8.190 -0.072 0.113 0.472 203 V N -5.930 114.039 119.914 0.092 0.000 2.973 203 V HA 0.649 nan 4.120 nan 0.000 0.314 203 V C -2.023 174.282 176.094 0.351 0.000 1.066 203 V CA -4.283 58.114 62.300 0.163 0.000 1.021 203 V CB -0.260 31.638 31.823 0.124 0.000 1.076 203 V HN -0.312 7.904 8.190 0.043 0.000 0.462 204 P HA 0.283 nan 4.420 nan 0.000 0.277 204 P C -0.671 176.715 177.300 0.143 0.000 1.271 204 P CA -0.795 62.464 63.100 0.265 0.000 0.795 204 P CB 1.262 33.040 31.700 0.130 0.000 1.101 205 E N -1.707 118.322 120.200 -0.285 0.000 2.058 205 E HA -0.246 nan 4.350 nan 0.000 0.194 205 E C 0.180 176.523 176.600 -0.429 0.000 0.997 205 E CA 2.971 58.922 56.400 -0.747 0.000 0.801 205 E CB 0.364 29.629 29.700 -0.726 0.000 0.746 205 E HN 0.256 8.486 8.360 -0.217 0.000 0.450 206 W N -5.247 115.959 121.300 -0.156 0.000 2.551 206 W HA 0.248 nan 4.660 nan 0.000 0.330 206 W C -0.917 175.560 176.519 -0.070 0.000 1.063 206 W CA -0.985 56.288 57.345 -0.121 0.000 1.222 206 W CB 1.565 30.910 29.460 -0.192 0.000 1.349 206 W HN -0.750 7.494 8.180 0.108 0.000 0.536 207 V N -4.113 115.897 119.914 0.159 0.000 3.202 207 V HA 0.774 nan 4.120 nan 0.000 0.306 207 V C -2.228 173.868 176.094 0.002 0.000 1.283 207 V CA -2.346 59.986 62.300 0.053 0.000 1.065 207 V CB 3.970 35.789 31.823 -0.007 0.000 1.079 207 V HN 0.520 8.822 8.190 0.187 0.000 0.448 208 R N -1.060 119.396 120.500 -0.073 0.000 2.686 208 R HA 0.700 nan 4.340 nan 0.000 0.286 208 R C -1.549 174.577 176.300 -0.290 0.000 0.969 208 R CA -1.318 54.698 56.100 -0.140 0.000 0.898 208 R CB 3.843 34.072 30.300 -0.118 0.000 1.183 208 R HN 0.428 8.658 8.270 -0.067 0.000 0.456 209 I N -2.932 117.410 120.570 -0.380 0.000 2.648 209 I HA 0.989 nan 4.170 nan 0.000 0.304 209 I C -1.804 173.901 176.117 -0.688 0.000 1.009 209 I CA -2.638 58.282 61.300 -0.634 0.000 1.114 209 I CB 3.068 40.778 38.000 -0.484 0.000 1.293 209 I HN 0.428 8.476 8.210 -0.270 0.000 0.449 210 G N 0.700 108.713 108.800 -1.311 0.000 2.427 210 G HA2 0.584 nan 3.960 nan 0.000 0.306 210 G HA3 0.584 nan 3.960 nan 0.000 0.306 210 G C -3.010 171.005 174.900 -1.476 0.000 1.280 210 G CA 0.699 45.078 45.100 -1.202 0.000 0.837 210 G HN 0.137 7.318 8.290 -1.848 0.000 0.482 211 F N -2.787 116.776 119.950 -0.645 0.000 2.575 211 F HA 0.945 nan 4.527 nan 0.000 0.330 211 F C -1.333 174.347 175.800 -0.200 0.000 1.056 211 F CA -2.417 55.250 58.000 -0.555 0.000 0.964 211 F CB 4.173 42.791 39.000 -0.637 0.000 1.258 211 F HN 0.420 8.384 8.300 -0.559 0.000 0.484 212 S N -1.033 114.597 115.700 -0.117 0.000 2.537 212 S HA 0.719 nan 4.470 nan 0.000 0.270 212 S C -2.300 172.159 174.600 -0.236 0.000 1.142 212 S CA -0.889 57.247 58.200 -0.107 0.000 0.870 212 S CB 2.481 65.594 63.200 -0.146 0.000 1.112 212 S HN 0.245 8.293 8.310 -0.437 0.000 0.466 213 A N 2.558 125.284 122.820 -0.157 0.000 2.594 213 A HA 0.846 nan 4.320 nan 0.000 0.295 213 A C -2.827 174.645 177.584 -0.185 0.000 1.071 213 A CA -0.524 51.367 52.037 -0.244 0.000 0.685 213 A CB 3.908 22.733 19.000 -0.291 0.000 1.285 213 A HN 0.123 8.211 8.150 -0.103 0.000 0.405 214 T N -3.390 111.043 114.554 -0.203 0.000 2.868 214 T HA 0.795 nan 4.350 nan 0.000 0.306 214 T C -1.463 173.263 174.700 0.043 0.000 1.224 214 T CA -1.482 60.593 62.100 -0.041 0.000 1.012 214 T CB 3.288 72.161 68.868 0.009 0.000 1.221 214 T HN -0.081 7.978 8.240 -0.302 0.000 0.499 215 T N -2.349 112.265 114.554 0.099 0.000 2.887 215 T HA 0.923 nan 4.350 nan 0.000 0.292 215 T C -1.487 173.262 174.700 0.081 0.000 1.087 215 T CA -2.548 59.641 62.100 0.149 0.000 1.009 215 T CB 3.367 72.376 68.868 0.235 0.000 1.203 215 T HN 0.421 8.707 8.240 0.076 0.000 0.518 216 G N -1.048 107.783 108.800 0.052 0.000 3.321 216 G HA2 0.355 nan 3.960 nan 0.000 0.169 216 G HA3 0.355 nan 3.960 nan 0.000 0.169 216 G C -0.654 174.263 174.900 0.029 0.000 1.153 216 G CA 0.186 45.292 45.100 0.010 0.000 1.007 216 G HN 0.223 8.552 8.290 0.065 0.000 0.668 217 A N 0.709 123.508 122.820 -0.034 0.000 1.972 217 A HA -0.161 nan 4.320 nan 0.000 0.219 217 A C -0.445 177.167 177.584 0.047 0.000 1.169 217 A CA 2.191 54.235 52.037 0.012 0.000 0.635 217 A CB 0.053 19.041 19.000 -0.020 0.000 0.810 217 A HN 0.356 8.443 8.150 -0.105 0.000 0.446 218 E N -4.406 115.748 120.200 -0.077 0.000 2.202 218 E HA 0.289 nan 4.350 nan 0.000 0.272 218 E C -1.496 175.091 176.600 -0.022 0.000 0.951 218 E CA -1.592 54.737 56.400 -0.119 0.000 0.813 218 E CB 2.735 32.328 29.700 -0.179 0.000 1.151 218 E HN -0.475 7.745 8.360 -0.202 0.019 0.398 219 Y N -1.031 119.283 120.300 0.024 0.000 2.715 219 Y HA 0.739 nan 4.550 nan 0.000 0.331 219 Y C -2.693 173.249 175.900 0.069 0.000 1.197 219 Y CA -2.729 55.411 58.100 0.066 0.000 1.079 219 Y CB 3.379 41.875 38.460 0.060 0.000 1.298 219 Y HN 0.087 7.855 8.280 -0.853 0.000 0.477 220 A N -3.708 119.303 122.820 0.318 0.000 2.569 220 A HA 0.218 nan 4.320 nan 0.000 0.292 220 A C -2.597 175.017 177.584 0.050 0.000 1.032 220 A CA 0.150 52.256 52.037 0.114 0.000 0.669 220 A CB 3.109 22.062 19.000 -0.080 0.000 1.290 220 A HN 0.131 8.539 8.150 0.431 0.000 0.422 221 A N -1.345 121.464 122.820 -0.019 0.000 2.328 221 A HA 0.443 nan 4.320 nan 0.000 0.284 221 A C -1.551 175.950 177.584 -0.138 0.000 1.160 221 A CA -0.888 51.165 52.037 0.027 0.000 0.818 221 A CB 1.051 20.083 19.000 0.054 0.000 1.087 221 A HN 0.480 8.624 8.150 -0.010 0.000 0.504 222 H N 4.226 123.369 119.070 0.123 0.000 2.646 222 H HA 0.569 nan 4.556 nan 0.000 0.328 222 H C -1.575 173.786 175.328 0.054 0.000 0.998 222 H CA -1.205 54.917 56.048 0.123 0.000 1.225 222 H CB 1.231 31.128 29.762 0.225 0.000 1.457 222 H HN 0.068 8.555 8.280 0.346 0.000 0.505 223 E N 2.239 122.481 120.200 0.071 0.000 2.312 223 E HA 0.780 nan 4.350 nan 0.000 0.267 223 E C -1.855 174.678 176.600 -0.112 0.000 0.894 223 E CA -1.572 54.807 56.400 -0.035 0.000 0.773 223 E CB 4.015 33.686 29.700 -0.049 0.000 1.241 223 E HN 0.264 8.654 8.360 0.049 0.000 0.432 224 V N 0.868 120.658 119.914 -0.206 0.000 2.495 224 V HA 0.561 nan 4.120 nan 0.000 0.298 224 V C -0.557 175.489 176.094 -0.081 0.000 1.031 224 V CA -0.732 61.428 62.300 -0.234 0.000 0.871 224 V CB 1.427 32.933 31.823 -0.529 0.000 0.988 224 V HN 0.795 8.836 8.190 -0.248 0.000 0.432 225 L N 5.817 127.105 121.223 0.109 0.000 2.463 225 L HA 0.287 nan 4.340 nan 0.000 0.219 225 L C -0.724 176.436 176.870 0.483 0.000 1.088 225 L CA -0.090 54.895 54.840 0.242 0.000 0.849 225 L CB 0.614 42.757 42.059 0.140 0.000 1.012 225 L HN 0.973 9.146 8.230 0.098 0.116 0.468 226 S N -6.428 109.589 115.700 0.529 0.000 2.587 226 S HA 0.313 nan 4.470 nan 0.000 0.269 226 S C -2.403 172.603 174.600 0.677 0.000 1.154 226 S CA -0.610 57.902 58.200 0.520 0.000 0.824 226 S CB 2.058 65.431 63.200 0.289 0.000 1.118 226 S HN -0.894 7.680 8.310 0.440 0.000 0.462 227 W N 1.397 122.919 121.300 0.370 0.000 3.800 227 W HA 0.415 nan 4.660 nan 0.000 0.299 227 W C -2.898 173.743 176.519 0.203 0.000 1.231 227 W CA 0.028 57.638 57.345 0.442 0.000 1.232 227 W CB 4.036 33.919 29.460 0.707 0.000 1.291 227 W HN 0.743 9.200 8.180 0.463 0.000 0.514 228 S N 3.729 119.532 115.700 0.172 0.000 2.569 228 S HA 0.927 nan 4.470 nan 0.000 0.280 228 S C -2.444 171.868 174.600 -0.480 0.000 1.111 228 S CA -1.358 56.648 58.200 -0.324 0.000 0.887 228 S CB 3.361 66.492 63.200 -0.114 0.000 1.095 228 S HN 0.773 9.406 8.310 0.538 0.000 0.476 229 F N 0.914 120.248 119.950 -1.026 0.000 2.641 229 F HA 0.675 nan 4.527 nan 0.000 0.308 229 F C -3.076 172.484 175.800 -0.401 0.000 1.105 229 F CA -0.227 57.342 58.000 -0.719 0.000 0.964 229 F CB 4.162 42.495 39.000 -1.111 0.000 1.294 229 F HN 0.588 8.319 8.300 -0.949 0.000 0.442 230 H N 6.274 124.707 119.070 -1.061 0.000 2.966 230 H HA 0.624 nan 4.556 nan 0.000 0.347 230 H C -2.659 172.241 175.328 -0.713 0.000 1.048 230 H CA -0.855 54.812 56.048 -0.635 0.000 1.295 230 H CB 3.354 32.921 29.762 -0.324 0.000 1.744 230 H HN 0.576 8.095 8.280 -1.267 0.000 0.513 231 S N 5.069 120.236 115.700 -0.888 0.000 2.570 231 S HA 0.752 nan 4.470 nan 0.000 0.286 231 S C -1.938 172.364 174.600 -0.496 0.000 1.099 231 S CA -1.120 56.780 58.200 -0.500 0.000 0.913 231 S CB 3.532 66.725 63.200 -0.012 0.000 1.085 231 S HN 0.730 8.685 8.310 -0.591 0.000 0.480 232 E N 1.737 121.788 120.200 -0.247 0.000 2.294 232 E HA 0.515 nan 4.350 nan 0.000 0.272 232 E C -3.035 173.542 176.600 -0.038 0.000 0.896 232 E CA -0.373 55.946 56.400 -0.136 0.000 0.802 232 E CB 3.855 33.496 29.700 -0.099 0.000 1.267 232 E HN 0.457 8.744 8.360 -0.121 0.000 0.406 233 L N 7.521 128.720 121.223 -0.040 0.000 2.325 233 L HA 0.556 nan 4.340 nan 0.000 0.281 233 L C -2.162 174.680 176.870 -0.048 0.000 1.004 233 L CA -1.347 53.461 54.840 -0.053 0.000 0.823 233 L CB 2.859 44.828 42.059 -0.149 0.000 1.236 233 L HN 0.728 8.932 8.230 -0.043 0.000 0.415 234 S N 0.000 115.685 115.700 -0.025 0.000 2.498 234 S HA 0.000 nan 4.470 nan 0.000 0.327 234 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 234 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 234 S HN 0.000 8.302 8.310 -0.013 0.000 0.517