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 2vxu_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASLGERVS LTcRASQDIG SKLYWLQQEP DGTFKRLIYA DATA SEQUENCE TSSLDSGVPK RFSGSRSGSD YSLTISSLES EDFVDYYcLQ YASSPYTFGG DATA SEQUENCE GTKLAIKRAD 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 0.000 176.297 176.300 -0.006 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 1 D CB 0.000 40.801 40.800 0.002 0.000 0.688 2 I N 1.076 121.638 120.570 -0.013 0.000 2.416 2 I HA 0.128 4.298 4.170 0.001 0.000 0.288 2 I C 0.607 176.713 176.117 -0.019 0.000 1.051 2 I CA -0.182 61.103 61.300 -0.025 0.000 1.375 2 I CB 0.794 38.763 38.000 -0.053 0.000 1.407 2 I HN 0.118 nan 8.210 nan 0.000 0.516 3 Q N 7.056 126.850 119.800 -0.010 0.000 2.274 3 Q HA 0.366 4.706 4.340 0.001 0.000 0.256 3 Q C -1.116 174.881 176.000 -0.005 0.000 0.927 3 Q CA -0.777 55.029 55.803 0.005 0.000 0.939 3 Q CB 1.134 29.883 28.738 0.018 0.000 1.201 3 Q HN 0.495 nan 8.270 nan 0.000 0.426 4 M N 3.543 123.144 119.600 0.001 0.000 2.036 4 M HA 0.247 4.728 4.480 0.001 0.000 0.337 4 M C -0.870 175.457 176.300 0.045 0.000 1.012 4 M CA -0.322 54.974 55.300 -0.007 0.000 0.962 4 M CB 0.967 33.535 32.600 -0.053 0.000 1.423 4 M HN 0.460 nan 8.290 nan 0.000 0.405 5 T N 3.265 117.852 114.554 0.055 0.000 2.728 5 T HA 0.319 4.669 4.350 0.001 0.000 0.296 5 T C 0.097 174.858 174.700 0.102 0.000 0.940 5 T CA -0.258 61.888 62.100 0.076 0.000 1.013 5 T CB 0.828 69.735 68.868 0.065 0.000 0.912 5 T HN 0.545 nan 8.240 nan 0.000 0.484 6 Q N 2.856 122.728 119.800 0.121 0.000 2.293 6 Q HA 0.583 4.923 4.340 0.001 0.000 0.261 6 Q C -0.838 175.241 176.000 0.131 0.000 0.960 6 Q CA -0.652 55.247 55.803 0.160 0.000 0.882 6 Q CB 0.835 29.690 28.738 0.195 0.000 1.275 6 Q HN 0.764 nan 8.270 nan 0.000 0.445 7 S N 3.377 119.157 115.700 0.133 0.000 2.541 7 S HA 0.707 5.178 4.470 0.001 0.000 0.271 7 S C -2.849 171.799 174.600 0.079 0.000 1.133 7 S CA -1.334 56.920 58.200 0.091 0.000 0.876 7 S CB 1.800 65.042 63.200 0.071 0.000 1.105 7 S HN 0.549 nan 8.310 nan 0.000 0.470 8 P HA 0.252 nan 4.420 nan 0.000 0.274 8 P C 0.858 178.190 177.300 0.053 0.000 1.246 8 P CA -0.517 62.610 63.100 0.045 0.000 0.795 8 P CB 0.742 32.461 31.700 0.031 0.000 1.006 9 S N -0.569 115.157 115.700 0.044 0.000 2.461 9 S HA 0.034 4.504 4.470 0.001 0.000 0.228 9 S C 0.827 175.452 174.600 0.041 0.000 1.005 9 S CA 0.498 58.724 58.200 0.044 0.000 0.942 9 S CB -0.689 62.533 63.200 0.036 0.000 0.776 9 S HN 0.732 nan 8.310 nan 0.000 0.514 10 S N -0.150 115.573 115.700 0.040 0.000 2.570 10 S HA 0.751 5.221 4.470 0.001 0.000 0.270 10 S C -1.596 173.039 174.600 0.060 0.000 1.149 10 S CA -0.958 57.276 58.200 0.058 0.000 0.837 10 S CB 1.746 64.979 63.200 0.055 0.000 1.124 10 S HN 0.469 nan 8.310 nan 0.000 0.465 11 L N 0.995 122.273 121.223 0.092 0.000 2.543 11 L HA 0.681 5.021 4.340 0.001 0.000 0.265 11 L C -0.868 176.093 176.870 0.151 0.000 0.945 11 L CA 0.031 54.927 54.840 0.093 0.000 0.869 11 L CB 2.185 44.282 42.059 0.064 0.000 1.294 11 L HN 0.852 nan 8.230 nan 0.000 0.405 12 S N 3.082 118.872 115.700 0.150 0.000 2.489 12 S HA 0.918 5.389 4.470 0.001 0.000 0.277 12 S C -0.101 174.607 174.600 0.180 0.000 1.230 12 S CA 0.240 58.558 58.200 0.197 0.000 1.053 12 S CB 0.859 64.197 63.200 0.230 0.000 0.955 12 S HN 0.926 nan 8.310 nan 0.000 0.488 13 A N 2.971 125.933 122.820 0.236 0.000 2.568 13 A HA 0.890 5.210 4.320 0.001 0.000 0.291 13 A C -0.797 176.936 177.584 0.249 0.000 1.159 13 A CA -0.827 51.345 52.037 0.225 0.000 0.679 13 A CB 1.111 20.241 19.000 0.216 0.000 1.285 13 A HN 0.764 nan 8.150 nan 0.000 0.428 14 S N -0.777 115.052 115.700 0.217 0.000 2.634 14 S HA 0.714 5.184 4.470 0.001 0.000 0.296 14 S C -0.535 174.232 174.600 0.278 0.000 1.104 14 S CA -0.805 57.497 58.200 0.171 0.000 0.920 14 S CB 0.805 64.032 63.200 0.044 0.000 1.111 14 S HN 0.740 nan 8.310 nan 0.000 0.493 15 L N 1.921 123.283 121.223 0.232 0.000 2.640 15 L HA 0.311 4.651 4.340 0.001 0.000 0.280 15 L C 1.582 178.503 176.870 0.085 0.000 1.229 15 L CA 1.287 56.240 54.840 0.189 0.000 0.919 15 L CB -0.647 41.481 42.059 0.114 0.000 1.168 15 L HN 1.255 nan 8.230 nan 0.000 0.496 16 G N 1.826 110.652 108.800 0.042 0.000 2.234 16 G HA2 -0.267 3.693 3.960 0.001 0.000 0.235 16 G HA3 -0.267 3.693 3.960 0.001 0.000 0.235 16 G C 0.305 175.195 174.900 -0.017 0.000 0.997 16 G CA 0.145 45.245 45.100 -0.000 0.000 0.623 16 G HN 0.622 nan 8.290 nan 0.000 0.514 17 E N 0.647 120.849 120.200 0.004 0.000 2.404 17 E HA 0.422 4.772 4.350 0.001 0.000 0.261 17 E C 0.528 177.089 176.600 -0.064 0.000 1.074 17 E CA -0.557 55.836 56.400 -0.011 0.000 0.917 17 E CB 0.342 30.059 29.700 0.030 0.000 0.965 17 E HN 0.367 nan 8.360 nan 0.000 0.433 18 R N 2.884 123.342 120.500 -0.070 0.000 2.338 18 R HA 0.376 4.716 4.340 0.001 0.000 0.317 18 R C -1.087 175.148 176.300 -0.108 0.000 0.968 18 R CA -0.565 55.469 56.100 -0.109 0.000 0.849 18 R CB 0.999 31.244 30.300 -0.092 0.000 1.128 18 R HN 0.372 nan 8.270 nan 0.000 0.448 19 V N -0.294 119.525 119.914 -0.158 0.000 3.040 19 V HA 0.736 4.856 4.120 0.001 0.000 0.312 19 V C -0.843 175.137 176.094 -0.191 0.000 1.115 19 V CA -0.689 61.521 62.300 -0.150 0.000 0.998 19 V CB 2.288 34.025 31.823 -0.144 0.000 1.042 19 V HN 0.694 nan 8.190 nan 0.000 0.433 20 S N 2.201 117.805 115.700 -0.159 0.000 2.541 20 S HA 0.847 5.318 4.470 0.001 0.000 0.280 20 S C -0.919 173.587 174.600 -0.156 0.000 1.112 20 S CA -0.646 57.448 58.200 -0.177 0.000 0.925 20 S CB 1.437 64.565 63.200 -0.121 0.000 1.067 20 S HN 0.792 nan 8.310 nan 0.000 0.479 21 L N 2.034 123.126 121.223 -0.217 0.000 2.354 21 L HA 0.723 5.064 4.340 0.001 0.000 0.269 21 L C -0.455 176.408 176.870 -0.011 0.000 1.005 21 L CA -0.735 54.025 54.840 -0.133 0.000 0.819 21 L CB 2.294 44.211 42.059 -0.237 0.000 1.311 21 L HN 0.496 nan 8.230 nan 0.000 0.423 22 T N 0.119 114.773 114.554 0.166 0.000 2.861 22 T HA 0.435 4.785 4.350 0.001 0.000 0.287 22 T C -0.983 173.935 174.700 0.363 0.000 1.003 22 T CA -0.367 61.900 62.100 0.278 0.000 0.977 22 T CB 1.665 70.625 68.868 0.154 0.000 0.996 22 T HN 0.510 nan 8.240 nan 0.000 0.448 23 c N 2.616 121.461 118.600 0.408 0.000 2.340 23 c HA 0.632 5.202 4.570 0.001 0.000 0.323 23 c C 0.392 174.615 174.090 0.222 0.000 1.260 23 c CA -0.888 55.583 56.329 0.237 0.000 1.464 23 c CB 0.484 43.028 42.510 0.057 0.000 2.156 23 c HN 0.908 nan 8.230 nan 0.000 0.476 24 R N 2.653 123.243 120.500 0.150 0.000 2.229 24 R HA 0.636 4.977 4.340 0.001 0.000 0.328 24 R C -0.156 176.193 176.300 0.081 0.000 1.009 24 R CA -0.082 56.102 56.100 0.140 0.000 0.864 24 R CB 0.726 31.087 30.300 0.101 0.000 1.085 24 R HN 0.864 nan 8.270 nan 0.000 0.453 25 A N 2.819 125.692 122.820 0.088 0.000 2.331 25 A HA 0.205 4.526 4.320 0.001 0.000 0.283 25 A C 0.998 178.595 177.584 0.023 0.000 1.142 25 A CA -0.229 51.809 52.037 0.002 0.000 0.812 25 A CB 0.932 19.896 19.000 -0.060 0.000 1.074 25 A HN 0.994 nan 8.150 nan 0.000 0.497 26 S N 1.745 117.445 115.700 -0.000 0.000 2.461 26 S HA 0.030 4.500 4.470 0.001 0.000 0.228 26 S C 0.604 175.207 174.600 0.003 0.000 1.005 26 S CA 0.675 58.880 58.200 0.008 0.000 0.942 26 S CB -0.135 63.068 63.200 0.004 0.000 0.776 26 S HN 0.770 nan 8.310 nan 0.000 0.514 27 Q N 0.692 120.486 119.800 -0.010 0.000 2.451 27 Q HA 0.405 4.746 4.340 0.001 0.000 0.281 27 Q C -1.765 174.227 176.000 -0.014 0.000 1.099 27 Q CA -0.954 54.842 55.803 -0.011 0.000 0.806 27 Q CB 1.423 30.148 28.738 -0.021 0.000 1.419 27 Q HN 0.219 nan 8.270 nan 0.000 0.427 28 D N 1.619 122.016 120.400 -0.004 0.000 2.502 28 D HA -0.047 4.594 4.640 0.001 0.000 0.249 28 D C 0.401 176.677 176.300 -0.041 0.000 1.188 28 D CA 0.439 54.441 54.000 0.004 0.000 0.890 28 D CB 0.447 41.250 40.800 0.005 0.000 1.140 28 D HN 0.577 nan 8.370 nan 0.000 0.505 29 I N 1.138 121.669 120.570 -0.064 0.000 3.976 29 I HA 0.417 4.588 4.170 0.001 0.000 0.337 29 I C 1.269 177.290 176.117 -0.160 0.000 1.359 29 I CA -0.186 61.005 61.300 -0.183 0.000 1.098 29 I CB -0.199 37.587 38.000 -0.357 0.000 1.027 29 I HN 0.519 nan 8.210 nan 0.000 0.394 30 G N 2.860 111.647 108.800 -0.022 0.000 2.596 30 G HA2 -0.400 3.561 3.960 0.001 0.000 0.295 30 G HA3 -0.400 3.561 3.960 0.001 0.000 0.295 30 G C 0.659 175.600 174.900 0.069 0.000 1.240 30 G CA 0.849 45.956 45.100 0.011 0.000 0.985 30 G HN 0.828 nan 8.290 nan 0.000 0.555 31 S N -0.281 115.425 115.700 0.010 0.000 2.597 31 S HA 0.328 4.799 4.470 0.001 0.000 0.224 31 S C 0.677 175.223 174.600 -0.090 0.000 0.955 31 S CA 0.674 58.910 58.200 0.060 0.000 0.933 31 S CB 0.297 63.539 63.200 0.071 0.000 0.788 31 S HN 0.628 nan 8.310 nan 0.000 0.488 32 K N 1.823 122.002 120.400 -0.368 0.000 2.187 32 K HA 0.398 4.719 4.320 0.001 0.000 0.242 32 K C -1.023 174.980 176.600 -0.995 0.000 1.179 32 K CA -0.062 55.654 56.287 -0.952 0.000 1.097 32 K CB 0.108 31.797 32.500 -1.352 0.000 1.634 32 K HN 0.388 nan 8.250 nan 0.000 0.335 33 L N 1.916 122.920 121.223 -0.366 0.000 2.436 33 L HA 0.419 4.759 4.340 0.001 0.000 0.268 33 L C -1.490 175.496 176.870 0.194 0.000 0.974 33 L CA -0.946 53.751 54.840 -0.239 0.000 0.826 33 L CB 1.246 43.047 42.059 -0.429 0.000 1.291 33 L HN 0.203 nan 8.230 nan 0.000 0.406 34 Y N 2.472 122.753 120.300 -0.031 0.000 2.387 34 Y HA 0.385 4.936 4.550 0.001 0.000 0.330 34 Y C -0.915 174.877 175.900 -0.180 0.000 1.133 34 Y CA -1.464 56.633 58.100 -0.005 0.000 1.152 34 Y CB 1.412 39.868 38.460 -0.007 0.000 1.215 34 Y HN 0.541 nan 8.280 nan 0.000 0.466 35 W N 4.162 125.642 121.300 0.299 0.000 2.429 35 W HA 0.691 5.352 4.660 0.001 0.000 0.314 35 W C -1.069 175.605 176.519 0.258 0.000 1.062 35 W CA -0.388 57.118 57.345 0.268 0.000 1.211 35 W CB 1.128 30.720 29.460 0.220 0.000 1.305 35 W HN 0.165 nan 8.180 nan 0.000 0.476 36 L N 2.888 124.467 121.223 0.593 0.000 2.334 36 L HA 0.491 4.832 4.340 0.001 0.000 0.276 36 L C -0.061 177.115 176.870 0.510 0.000 1.014 36 L CA -1.088 54.061 54.840 0.514 0.000 0.815 36 L CB 1.812 44.216 42.059 0.575 0.000 1.268 36 L HN 0.368 nan 8.230 nan 0.000 0.428 37 Q N 2.861 122.839 119.800 0.297 0.000 2.312 37 Q HA 0.378 4.718 4.340 0.001 0.000 0.263 37 Q C -1.321 174.639 176.000 -0.067 0.000 0.995 37 Q CA -0.610 55.184 55.803 -0.015 0.000 0.853 37 Q CB 2.195 30.854 28.738 -0.133 0.000 1.300 37 Q HN 0.575 nan 8.270 nan 0.000 0.448 38 Q N 2.881 122.534 119.800 -0.246 0.000 2.330 38 Q HA 0.242 4.582 4.340 0.001 0.000 0.269 38 Q C -1.013 174.816 176.000 -0.285 0.000 1.022 38 Q CA -0.697 54.856 55.803 -0.415 0.000 0.796 38 Q CB 1.431 29.746 28.738 -0.705 0.000 1.271 38 Q HN 0.591 nan 8.270 nan 0.000 0.450 39 E N 3.790 123.851 120.200 -0.232 0.000 2.374 39 E HA 0.103 4.453 4.350 0.001 0.000 0.260 39 E C -1.704 174.826 176.600 -0.116 0.000 1.101 39 E CA -1.890 54.428 56.400 -0.137 0.000 0.907 39 E CB 0.665 30.309 29.700 -0.093 0.000 1.014 39 E HN 0.531 nan 8.360 nan 0.000 0.427 40 P HA -0.163 nan 4.420 nan 0.000 0.219 40 P C 0.524 177.798 177.300 -0.044 0.000 1.146 40 P CA 1.157 64.232 63.100 -0.041 0.000 0.808 40 P CB 0.149 31.841 31.700 -0.014 0.000 0.779 41 D N -1.212 119.160 120.400 -0.047 0.000 2.363 41 D HA 0.046 4.687 4.640 0.001 0.000 0.226 41 D C 1.441 177.710 176.300 -0.053 0.000 1.020 41 D CA 0.687 54.665 54.000 -0.038 0.000 0.892 41 D CB -0.975 39.809 40.800 -0.026 0.000 0.900 41 D HN 0.274 nan 8.370 nan 0.000 0.531 42 G N -0.679 108.062 108.800 -0.097 0.000 2.175 42 G HA2 -0.258 3.703 3.960 0.001 0.000 0.244 42 G HA3 -0.258 3.703 3.960 0.001 0.000 0.244 42 G C 0.358 175.148 174.900 -0.184 0.000 0.982 42 G CA 0.223 45.237 45.100 -0.144 0.000 0.641 42 G HN 0.442 nan 8.290 nan 0.000 0.527 43 T N 1.589 116.060 114.554 -0.138 0.000 2.799 43 T HA 0.479 4.829 4.350 0.001 0.000 0.296 43 T C -0.034 174.580 174.700 -0.143 0.000 0.947 43 T CA 0.323 62.378 62.100 -0.075 0.000 1.141 43 T CB 0.409 69.256 68.868 -0.035 0.000 0.891 43 T HN 0.196 nan 8.240 nan 0.000 0.533 44 F N 3.022 122.968 119.950 -0.007 0.000 2.379 44 F HA 0.549 5.077 4.527 0.001 0.000 0.332 44 F C 0.642 176.444 175.800 0.003 0.000 1.096 44 F CA -0.530 57.473 58.000 0.006 0.000 1.105 44 F CB 1.284 40.288 39.000 0.008 0.000 1.189 44 F HN 0.306 nan 8.300 nan 0.000 0.515 45 K N 3.049 123.597 120.400 0.247 0.000 2.498 45 K HA 0.431 4.752 4.320 0.001 0.000 0.254 45 K C -1.260 175.419 176.600 0.132 0.000 0.933 45 K CA -0.908 55.453 56.287 0.123 0.000 0.806 45 K CB 1.996 34.519 32.500 0.039 0.000 1.301 45 K HN 0.705 nan 8.250 nan 0.000 0.432 46 R N 4.511 125.044 120.500 0.055 0.000 2.297 46 R HA 0.288 4.629 4.340 0.001 0.000 0.308 46 R C 0.403 176.713 176.300 0.017 0.000 1.029 46 R CA -0.158 55.959 56.100 0.028 0.000 0.929 46 R CB 0.628 30.852 30.300 -0.127 0.000 1.046 46 R HN 0.701 nan 8.270 nan 0.000 0.461 47 L N 4.081 125.343 121.223 0.065 0.000 2.362 47 L HA 0.319 4.660 4.340 0.001 0.000 0.204 47 L C 0.385 177.300 176.870 0.074 0.000 1.060 47 L CA 0.396 55.237 54.840 0.000 0.000 0.827 47 L CB 0.334 42.343 42.059 -0.084 0.000 1.027 47 L HN 0.539 nan 8.230 nan 0.000 0.474 48 I N -0.513 120.163 120.570 0.177 0.000 2.619 48 I HA 0.258 4.428 4.170 0.001 0.000 0.292 48 I C -1.193 175.052 176.117 0.214 0.000 1.100 48 I CA -0.843 60.569 61.300 0.187 0.000 1.043 48 I CB 2.317 40.503 38.000 0.309 0.000 1.239 48 I HN -0.063 nan 8.210 nan 0.000 0.420 49 Y N 3.890 124.237 120.300 0.077 0.000 2.562 49 Y HA 0.788 5.338 4.550 0.001 0.000 0.343 49 Y C 0.532 176.592 175.900 0.266 0.000 1.025 49 Y CA -1.504 56.680 58.100 0.140 0.000 1.082 49 Y CB 1.284 39.692 38.460 -0.088 0.000 1.264 49 Y HN 0.745 nan 8.280 nan 0.000 0.478 50 A N 1.244 124.367 122.820 0.505 0.000 2.687 50 A HA -0.202 4.119 4.320 0.001 0.000 0.299 50 A C 1.041 178.726 177.584 0.167 0.000 1.497 50 A CA 1.726 53.949 52.037 0.311 0.000 0.751 50 A CB -2.626 16.540 19.000 0.277 0.000 1.048 50 A HN 1.726 nan 8.150 nan 0.000 0.464 51 T N -2.866 111.820 114.554 0.220 0.000 12.057 51 T HA -0.359 3.992 4.350 0.001 0.000 0.412 51 T C 1.455 176.293 174.700 0.230 0.000 1.495 51 T CA 3.038 65.297 62.100 0.265 0.000 2.454 51 T CB -1.759 67.272 68.868 0.271 0.000 2.808 51 T HN 2.439 nan 8.240 nan 0.000 0.847 52 S N -0.863 114.890 115.700 0.089 0.000 2.817 52 S HA 0.503 4.973 4.470 0.001 0.000 0.262 52 S C 0.075 174.628 174.600 -0.078 0.000 1.051 52 S CA -0.028 58.193 58.200 0.035 0.000 1.185 52 S CB 0.945 64.163 63.200 0.030 0.000 1.152 52 S HN 0.389 nan 8.310 nan 0.000 0.653 53 S N 2.380 117.926 115.700 -0.258 0.000 2.452 53 S HA 0.571 5.041 4.470 0.001 0.000 0.284 53 S C -0.415 173.913 174.600 -0.454 0.000 1.171 53 S CA -0.479 57.419 58.200 -0.504 0.000 1.064 53 S CB 0.736 63.303 63.200 -1.055 0.000 0.967 53 S HN 0.374 nan 8.310 nan 0.000 0.484 54 L N 3.772 124.892 121.223 -0.172 0.000 2.331 54 L HA 0.220 4.560 4.340 0.001 0.000 0.278 54 L C 0.750 177.681 176.870 0.101 0.000 1.106 54 L CA 0.039 54.867 54.840 -0.020 0.000 0.824 54 L CB 0.422 42.497 42.059 0.026 0.000 1.142 54 L HN 0.548 nan 8.230 nan 0.000 0.443 55 D N 1.260 121.757 120.400 0.162 0.000 2.382 55 D HA -0.043 4.597 4.640 0.001 0.000 0.240 55 D C 0.183 176.539 176.300 0.094 0.000 1.146 55 D CA 0.089 54.201 54.000 0.187 0.000 0.897 55 D CB 1.108 41.967 40.800 0.098 0.000 1.197 55 D HN 0.482 nan 8.370 nan 0.000 0.432 56 S N 0.214 115.958 115.700 0.075 0.000 2.563 56 S HA 0.226 4.696 4.470 0.001 0.000 0.294 56 S C 1.315 175.931 174.600 0.026 0.000 1.279 56 S CA 0.712 58.939 58.200 0.045 0.000 1.069 56 S CB 0.186 63.401 63.200 0.026 0.000 0.828 56 S HN 0.674 nan 8.310 nan 0.000 0.497 57 G N 2.830 111.647 108.800 0.028 0.000 2.184 57 G HA2 -0.244 3.717 3.960 0.001 0.000 0.264 57 G HA3 -0.244 3.717 3.960 0.001 0.000 0.264 57 G C 0.168 175.079 174.900 0.019 0.000 0.975 57 G CA 0.189 45.302 45.100 0.022 0.000 0.642 57 G HN 1.130 nan 8.290 nan 0.000 0.536 58 V N 2.422 122.343 119.914 0.012 0.000 2.521 58 V HA 0.345 4.465 4.120 0.001 0.000 0.286 58 V C -1.003 175.138 176.094 0.079 0.000 1.034 58 V CA -1.049 61.244 62.300 -0.012 0.000 1.045 58 V CB 0.903 32.682 31.823 -0.073 0.000 0.974 58 V HN 0.179 nan 8.190 nan 0.000 0.480 59 P HA 0.087 nan 4.420 nan 0.000 0.266 59 P C 0.603 178.049 177.300 0.243 0.000 1.193 59 P CA -0.091 63.134 63.100 0.208 0.000 0.770 59 P CB 0.504 32.361 31.700 0.261 0.000 0.836 60 K N 1.778 122.253 120.400 0.124 0.000 2.515 60 K HA -0.118 4.203 4.320 0.001 0.000 0.196 60 K C 1.741 178.364 176.600 0.038 0.000 1.038 60 K CA 0.585 56.920 56.287 0.081 0.000 0.967 60 K CB -0.021 32.503 32.500 0.039 0.000 0.780 60 K HN 0.454 nan 8.250 nan 0.000 0.483 61 R N -0.304 120.193 120.500 -0.005 0.000 2.280 61 R HA -0.010 4.330 4.340 0.001 0.000 0.207 61 R C -0.051 176.063 176.300 -0.311 0.000 1.043 61 R CA 0.496 56.487 56.100 -0.181 0.000 1.006 61 R CB -0.205 29.928 30.300 -0.278 0.000 0.885 61 R HN -0.105 nan 8.270 nan 0.000 0.467 62 F N 2.211 122.119 119.950 -0.071 0.000 2.411 62 F HA 0.276 4.803 4.527 0.000 0.000 0.350 62 F C 0.460 176.210 175.800 -0.084 0.000 1.114 62 F CA -0.308 57.636 58.000 -0.093 0.000 1.135 62 F CB 1.567 40.534 39.000 -0.055 0.000 1.120 62 F HN 0.072 nan 8.300 nan 0.000 0.495 63 S N 1.553 117.277 115.700 0.038 0.000 2.595 63 S HA 0.928 5.399 4.470 0.001 0.000 0.281 63 S C -0.610 173.974 174.600 -0.026 0.000 1.117 63 S CA -0.883 57.324 58.200 0.010 0.000 0.873 63 S CB 1.804 64.991 63.200 -0.021 0.000 1.108 63 S HN 0.861 nan 8.310 nan 0.000 0.477 64 G N 0.330 109.144 108.800 0.024 0.000 2.482 64 G HA2 0.728 4.688 3.960 0.001 0.000 0.317 64 G HA3 0.728 4.688 3.960 0.001 0.000 0.317 64 G C -0.580 174.372 174.900 0.087 0.000 1.241 64 G CA -0.452 44.696 45.100 0.081 0.000 0.967 64 G HN 1.489 nan 8.290 nan 0.000 0.482 65 S N 0.204 115.971 115.700 0.111 0.000 2.776 65 S HA 0.847 5.317 4.470 0.001 0.000 0.292 65 S C -0.835 173.779 174.600 0.023 0.000 1.187 65 S CA -1.014 57.215 58.200 0.049 0.000 0.834 65 S CB 2.379 65.577 63.200 -0.004 0.000 1.199 65 S HN 0.991 nan 8.310 nan 0.000 0.514 66 R N -0.167 120.272 120.500 -0.101 0.000 2.566 66 R HA 0.611 4.951 4.340 0.001 0.000 0.271 66 R C -2.051 174.099 176.300 -0.249 0.000 1.071 66 R CA -0.238 55.667 56.100 -0.326 0.000 0.915 66 R CB 1.920 31.906 30.300 -0.524 0.000 1.228 66 R HN 0.821 nan 8.270 nan 0.000 0.449 67 S N 2.821 118.362 115.700 -0.266 0.000 2.789 67 S HA 0.568 5.038 4.470 0.001 0.000 0.286 67 S C 0.367 174.872 174.600 -0.158 0.000 1.153 67 S CA 0.628 58.730 58.200 -0.164 0.000 1.084 67 S CB 0.967 64.111 63.200 -0.093 0.000 1.036 67 S HN 1.161 nan 8.310 nan 0.000 0.484 68 G N 4.297 113.015 108.800 -0.136 0.000 2.596 68 G HA2 -0.356 3.605 3.960 0.001 0.000 0.304 68 G HA3 -0.356 3.605 3.960 0.001 0.000 0.304 68 G C 1.135 175.984 174.900 -0.086 0.000 1.189 68 G CA 1.028 46.080 45.100 -0.080 0.000 0.986 68 G HN 1.869 nan 8.290 nan 0.000 0.548 69 S N 0.478 116.177 115.700 -0.002 0.000 2.548 69 S HA 0.287 4.758 4.470 0.001 0.000 0.215 69 S C 0.260 174.978 174.600 0.196 0.000 0.976 69 S CA 1.062 59.339 58.200 0.128 0.000 0.908 69 S CB 0.269 63.533 63.200 0.108 0.000 0.781 69 S HN 0.549 nan 8.310 nan 0.000 0.519 70 D N 1.621 122.032 120.400 0.018 0.000 2.249 70 D HA 0.362 5.002 4.640 0.001 0.000 0.246 70 D C -1.253 175.002 176.300 -0.076 0.000 1.114 70 D CA -0.036 54.013 54.000 0.082 0.000 0.854 70 D CB 0.808 41.633 40.800 0.041 0.000 1.132 70 D HN 0.276 nan 8.370 nan 0.000 0.461 71 Y N 0.424 120.802 120.300 0.130 0.000 2.341 71 Y HA 0.349 4.900 4.550 0.001 0.000 0.338 71 Y C 0.409 176.541 175.900 0.387 0.000 0.965 71 Y CA -0.629 57.602 58.100 0.217 0.000 1.108 71 Y CB 1.799 40.357 38.460 0.163 0.000 1.180 71 Y HN 0.077 nan 8.280 nan 0.000 0.458 72 S N 3.154 119.097 115.700 0.405 0.000 2.536 72 S HA 0.630 5.101 4.470 0.001 0.000 0.298 72 S C -1.601 172.963 174.600 -0.060 0.000 1.083 72 S CA -0.689 57.634 58.200 0.205 0.000 0.995 72 S CB 1.791 65.014 63.200 0.038 0.000 1.058 72 S HN 0.507 nan 8.310 nan 0.000 0.488 73 L N 2.662 123.523 121.223 -0.602 0.000 2.305 73 L HA 0.629 4.969 4.340 0.001 0.000 0.284 73 L C -0.592 175.982 176.870 -0.494 0.000 1.013 73 L CA 0.306 54.628 54.840 -0.863 0.000 0.819 73 L CB 1.333 42.385 42.059 -1.678 0.000 1.227 73 L HN 0.610 nan 8.230 nan 0.000 0.417 74 T N 6.347 120.707 114.554 -0.323 0.000 2.823 74 T HA 0.600 4.950 4.350 0.001 0.000 0.279 74 T C -0.196 174.313 174.700 -0.319 0.000 0.998 74 T CA -0.125 61.813 62.100 -0.270 0.000 0.994 74 T CB 0.974 69.735 68.868 -0.178 0.000 0.960 74 T HN 0.420 nan 8.240 nan 0.000 0.448 75 I N 2.943 123.283 120.570 -0.384 0.000 2.359 75 I HA 0.184 4.354 4.170 0.001 0.000 0.284 75 I C 1.534 177.438 176.117 -0.355 0.000 1.018 75 I CA -0.510 60.481 61.300 -0.515 0.000 1.173 75 I CB 1.680 39.284 38.000 -0.660 0.000 1.326 75 I HN 0.763 nan 8.210 nan 0.000 0.462 76 S N 2.911 118.430 115.700 -0.301 0.000 2.423 76 S HA -0.046 4.424 4.470 0.001 0.000 0.231 76 S C 0.869 175.365 174.600 -0.173 0.000 1.014 76 S CA 0.478 58.561 58.200 -0.196 0.000 0.965 76 S CB 0.095 63.205 63.200 -0.150 0.000 0.785 76 S HN 0.573 nan 8.310 nan 0.000 0.495 77 S N 0.238 115.811 115.700 -0.212 0.000 2.446 77 S HA 0.425 4.895 4.470 0.001 0.000 0.230 77 S C -0.747 173.742 174.600 -0.185 0.000 1.051 77 S CA -0.780 57.327 58.200 -0.155 0.000 1.113 77 S CB 0.014 63.151 63.200 -0.105 0.000 1.184 77 S HN 0.436 nan 8.310 nan 0.000 0.435 78 L N 4.291 125.402 121.223 -0.186 0.000 2.525 78 L HA 0.275 4.616 4.340 0.001 0.000 0.278 78 L C 0.633 177.438 176.870 -0.108 0.000 1.218 78 L CA 0.356 55.050 54.840 -0.242 0.000 0.878 78 L CB 0.315 42.200 42.059 -0.289 0.000 1.127 78 L HN 0.562 nan 8.230 nan 0.000 0.492 79 E N 1.010 121.139 120.200 -0.118 0.000 2.263 79 E HA 0.217 4.568 4.350 0.001 0.000 0.264 79 E C 0.733 177.399 176.600 0.109 0.000 0.923 79 E CA -0.229 56.181 56.400 0.018 0.000 0.802 79 E CB 1.675 31.385 29.700 0.016 0.000 1.228 79 E HN 0.624 nan 8.360 nan 0.000 0.417 80 S N 0.880 116.697 115.700 0.194 0.000 2.383 80 S HA -0.217 4.253 4.470 0.001 0.000 0.229 80 S C 1.329 176.099 174.600 0.283 0.000 1.030 80 S CA 1.440 59.820 58.200 0.301 0.000 1.002 80 S CB -0.276 63.021 63.200 0.163 0.000 0.829 80 S HN 0.646 nan 8.310 nan 0.000 0.467 81 E N 1.597 121.894 120.200 0.161 0.000 2.478 81 E HA -0.134 4.217 4.350 0.001 0.000 0.198 81 E C 0.297 176.978 176.600 0.135 0.000 1.046 81 E CA 0.911 57.392 56.400 0.135 0.000 0.870 81 E CB -0.440 29.320 29.700 0.099 0.000 0.818 81 E HN 0.455 nan 8.360 nan 0.000 0.527 82 D N 0.407 120.849 120.400 0.069 0.000 2.347 82 D HA 0.002 4.642 4.640 0.001 0.000 0.213 82 D C -0.205 176.082 176.300 -0.021 0.000 0.985 82 D CA 0.325 54.331 54.000 0.010 0.000 0.879 82 D CB -0.267 40.387 40.800 -0.244 0.000 0.919 82 D HN 0.184 nan 8.370 nan 0.000 0.526 83 F N 1.352 121.394 119.950 0.153 0.000 2.626 83 F HA 0.166 4.695 4.527 0.002 0.000 0.353 83 F C 0.909 176.770 175.800 0.102 0.000 1.230 83 F CA -0.571 57.511 58.000 0.137 0.000 1.298 83 F CB -0.205 38.843 39.000 0.081 0.000 1.670 83 F HN -0.271 nan 8.300 nan 0.000 0.633 84 V N -3.289 116.747 119.914 0.202 0.000 3.703 84 V HA 0.589 4.710 4.120 0.001 0.000 0.306 84 V C -0.550 175.512 176.094 -0.052 0.000 1.407 84 V CA -1.040 61.271 62.300 0.018 0.000 0.974 84 V CB 1.606 33.355 31.823 -0.123 0.000 1.188 84 V HN 0.018 nan 8.190 nan 0.000 0.477 85 D N -0.466 119.789 120.400 -0.242 0.000 2.228 85 D HA 0.596 5.237 4.640 0.001 0.000 0.247 85 D C -1.841 174.169 176.300 -0.483 0.000 0.995 85 D CA 0.190 54.061 54.000 -0.216 0.000 0.903 85 D CB 2.180 42.931 40.800 -0.080 0.000 1.205 85 D HN 0.578 nan 8.370 nan 0.000 0.459 86 Y N 0.358 120.568 120.300 -0.150 0.000 2.457 86 Y HA 0.367 4.917 4.550 0.000 0.000 0.343 86 Y C -0.903 174.936 175.900 -0.102 0.000 0.994 86 Y CA -0.899 57.229 58.100 0.047 0.000 1.031 86 Y CB 1.670 40.197 38.460 0.111 0.000 1.246 86 Y HN 0.245 nan 8.280 nan 0.000 0.449 87 Y N 1.395 122.051 120.300 0.594 0.000 2.421 87 Y HA 0.511 5.061 4.550 0.001 0.000 0.339 87 Y C 0.100 176.223 175.900 0.372 0.000 0.996 87 Y CA -1.520 56.874 58.100 0.490 0.000 1.046 87 Y CB 1.321 40.056 38.460 0.458 0.000 1.226 87 Y HN 0.827 nan 8.280 nan 0.000 0.445 88 c N 2.517 121.191 118.600 0.122 0.000 2.500 88 c HA 0.878 5.449 4.570 0.001 0.000 0.367 88 c C -0.454 173.536 174.090 -0.167 0.000 1.283 88 c CA -0.848 55.177 56.329 -0.506 0.000 2.456 88 c CB 0.700 42.565 42.510 -1.076 0.000 2.457 88 c HN 0.852 nan 8.230 nan 0.000 0.632 89 L N 1.952 122.970 121.223 -0.342 0.000 2.543 89 L HA 0.524 4.864 4.340 0.001 0.000 0.265 89 L C -0.798 175.798 176.870 -0.458 0.000 0.945 89 L CA -0.139 54.428 54.840 -0.454 0.000 0.869 89 L CB 1.853 43.613 42.059 -0.499 0.000 1.294 89 L HN 1.007 nan 8.230 nan 0.000 0.405 90 Q N 3.494 123.004 119.800 -0.484 0.000 2.256 90 Q HA 0.547 4.888 4.340 0.001 0.000 0.257 90 Q C -1.041 174.620 176.000 -0.565 0.000 0.936 90 Q CA -0.067 55.429 55.803 -0.512 0.000 0.903 90 Q CB 1.303 29.776 28.738 -0.443 0.000 1.263 90 Q HN 0.649 nan 8.270 nan 0.000 0.440 91 Y N 0.001 119.808 120.300 -0.821 0.000 2.715 91 Y HA 0.739 5.289 4.550 0.001 0.000 0.255 91 Y C 0.831 176.331 175.900 -0.667 0.000 1.139 91 Y CA -0.474 56.828 58.100 -1.330 0.000 1.151 91 Y CB -0.193 37.322 38.460 -1.574 0.000 1.201 91 Y HN 0.673 nan 8.280 nan 0.000 0.556 92 A N 0.283 122.777 122.820 -0.543 0.000 1.930 92 A HA 0.168 4.488 4.320 0.001 0.000 0.215 92 A C 1.063 178.615 177.584 -0.054 0.000 1.176 92 A CA 1.199 53.054 52.037 -0.304 0.000 0.632 92 A CB -0.258 18.564 19.000 -0.297 0.000 0.819 92 A HN 0.364 nan 8.150 nan 0.000 0.445 93 S N -0.999 114.727 115.700 0.044 0.000 2.575 93 S HA 0.485 4.955 4.470 0.001 0.000 0.278 93 S C -0.469 174.239 174.600 0.180 0.000 1.139 93 S CA -0.110 58.149 58.200 0.098 0.000 0.954 93 S CB 1.425 64.631 63.200 0.009 0.000 1.054 93 S HN 0.470 nan 8.310 nan 0.000 0.483 94 S N 4.610 120.337 115.700 0.045 0.000 2.548 94 S HA 0.531 5.001 4.470 0.001 0.000 0.277 94 S C -2.274 172.273 174.600 -0.089 0.000 1.315 94 S CA -1.013 57.078 58.200 -0.182 0.000 1.050 94 S CB 0.080 63.106 63.200 -0.290 0.000 0.918 94 S HN 0.690 nan 8.310 nan 0.000 0.497 95 P HA 0.186 nan 4.420 nan 0.000 0.276 95 P C -1.010 176.282 177.300 -0.015 0.000 1.230 95 P CA -0.377 62.646 63.100 -0.128 0.000 0.776 95 P CB 0.128 31.791 31.700 -0.062 0.000 0.888 96 Y N 1.216 121.459 120.300 -0.094 0.000 2.497 96 Y HA 0.289 4.840 4.550 0.001 0.000 0.334 96 Y C 1.536 177.318 175.900 -0.197 0.000 1.199 96 Y CA -0.258 57.735 58.100 -0.177 0.000 1.425 96 Y CB -0.127 38.200 38.460 -0.221 0.000 1.291 96 Y HN 0.358 nan 8.280 nan 0.000 0.562 97 T N 0.165 114.650 114.554 -0.114 0.000 2.903 97 T HA 0.757 5.107 4.350 0.001 0.000 0.299 97 T C -1.058 173.487 174.700 -0.258 0.000 1.093 97 T CA -0.930 61.118 62.100 -0.086 0.000 1.002 97 T CB 1.339 70.209 68.868 0.003 0.000 1.127 97 T HN 0.173 nan 8.240 nan 0.000 0.488 98 F N 0.621 120.572 119.950 0.002 0.000 2.458 98 F HA 0.670 5.198 4.527 0.001 0.000 0.330 98 F C 1.306 177.142 175.800 0.061 0.000 1.082 98 F CA -0.590 57.423 58.000 0.023 0.000 0.995 98 F CB 1.465 40.488 39.000 0.039 0.000 1.170 98 F HN 1.006 nan 8.300 nan 0.000 0.478 99 G N 0.419 109.372 108.800 0.255 0.000 2.614 99 G HA2 0.336 4.296 3.960 0.001 0.000 0.239 99 G HA3 0.336 4.296 3.960 0.001 0.000 0.239 99 G C 0.986 176.096 174.900 0.350 0.000 1.240 99 G CA -0.202 45.037 45.100 0.232 0.000 0.842 99 G HN 0.973 nan 8.290 nan 0.000 0.584 100 G N -0.804 108.150 108.800 0.258 0.000 2.679 100 G HA2 0.482 4.442 3.960 0.001 0.000 0.212 100 G HA3 0.482 4.442 3.960 0.001 0.000 0.212 100 G C 0.991 176.059 174.900 0.280 0.000 1.137 100 G CA 0.896 46.155 45.100 0.265 0.000 0.787 100 G HN 1.965 nan 8.290 nan 0.000 0.534 101 G N -1.907 106.993 108.800 0.167 0.000 2.663 101 G HA2 0.201 4.162 3.960 0.001 0.000 0.686 101 G HA3 0.201 4.162 3.960 0.001 0.000 0.686 101 G C -0.638 174.214 174.900 -0.079 0.000 1.246 101 G CA -0.416 44.542 45.100 -0.236 0.000 0.795 101 G HN 0.662 nan 8.290 nan 0.000 0.627 102 T N 0.879 115.370 114.554 -0.106 0.000 2.881 102 T HA 0.591 4.941 4.350 0.001 0.000 0.290 102 T C -0.211 174.525 174.700 0.059 0.000 1.000 102 T CA -0.596 61.522 62.100 0.031 0.000 0.978 102 T CB 1.860 70.782 68.868 0.090 0.000 0.997 102 T HN 0.788 nan 8.240 nan 0.000 0.443 103 K N 3.683 124.131 120.400 0.080 0.000 2.240 103 K HA 0.528 4.848 4.320 0.001 0.000 0.271 103 K C -0.972 175.738 176.600 0.184 0.000 1.018 103 K CA -0.681 55.683 56.287 0.128 0.000 0.874 103 K CB 0.285 32.849 32.500 0.107 0.000 1.098 103 K HN 0.505 nan 8.250 nan 0.000 0.458 104 L N 3.857 125.236 121.223 0.259 0.000 2.276 104 L HA 0.619 4.959 4.340 0.001 0.000 0.286 104 L C 0.045 177.172 176.870 0.428 0.000 1.061 104 L CA -0.848 54.180 54.840 0.314 0.000 0.807 104 L CB 1.400 43.618 42.059 0.265 0.000 1.177 104 L HN 0.787 nan 8.230 nan 0.000 0.429 105 A N 4.483 127.531 122.820 0.381 0.000 2.384 105 A HA 0.778 5.099 4.320 0.001 0.000 0.312 105 A C -0.568 177.068 177.584 0.087 0.000 1.113 105 A CA -0.680 51.511 52.037 0.256 0.000 0.779 105 A CB 1.121 20.286 19.000 0.276 0.000 1.307 105 A HN 0.648 nan 8.150 nan 0.000 0.436 106 I N 1.678 122.118 120.570 -0.218 0.000 2.352 106 I HA 0.171 4.341 4.170 0.001 0.000 0.290 106 I C 0.749 176.775 176.117 -0.153 0.000 1.036 106 I CA -0.150 60.885 61.300 -0.441 0.000 1.336 106 I CB 0.987 38.629 38.000 -0.596 0.000 1.407 106 I HN 0.630 nan 8.210 nan 0.000 0.497 107 K N 8.141 128.483 120.400 -0.097 0.000 2.368 107 K HA 0.333 4.654 4.320 0.001 0.000 0.282 107 K C -0.335 176.102 176.600 -0.271 0.000 1.035 107 K CA -0.206 56.047 56.287 -0.057 0.000 0.973 107 K CB 0.666 33.195 32.500 0.047 0.000 0.957 107 K HN 0.757 nan 8.250 nan 0.000 0.474 108 R N 1.648 121.800 120.500 -0.581 0.000 2.831 108 R HA 0.589 4.929 4.340 0.001 0.000 0.266 108 R C -1.304 174.755 176.300 -0.401 0.000 1.051 108 R CA -1.048 54.733 56.100 -0.532 0.000 0.943 108 R CB 0.664 30.602 30.300 -0.604 0.000 1.228 108 R HN 0.448 nan 8.270 nan 0.000 0.467 109 A N 1.072 123.778 122.820 -0.190 0.000 2.445 109 A HA 0.202 4.522 4.320 0.001 0.000 0.242 109 A C -0.597 177.048 177.584 0.102 0.000 1.075 109 A CA -0.194 51.832 52.037 -0.018 0.000 0.777 109 A CB -0.171 18.826 19.000 -0.006 0.000 1.013 109 A HN 0.665 nan 8.150 nan 0.000 0.493 110 D N 0.388 120.927 120.400 0.231 0.000 2.423 110 D HA 0.443 5.084 4.640 0.001 0.000 0.238 110 D C 0.133 176.587 176.300 0.257 0.000 1.142 110 D CA 1.507 55.714 54.000 0.345 0.000 0.884 110 D CB 0.843 41.803 40.800 0.267 0.000 1.199 110 D HN 0.787 nan 8.370 nan 0.000 0.438 111 A N 0.687 123.697 122.820 0.317 0.000 2.459 111 A HA 0.675 4.996 4.320 0.001 0.000 0.296 111 A C -0.673 177.016 177.584 0.175 0.000 1.039 111 A CA -0.691 51.470 52.037 0.207 0.000 0.698 111 A CB 1.466 20.567 19.000 0.168 0.000 1.261 111 A HN 0.547 nan 8.150 nan 0.000 0.405 112 A N 3.613 126.499 122.820 0.110 0.000 2.354 112 A HA 0.763 5.084 4.320 0.001 0.000 0.269 112 A C -2.260 175.340 177.584 0.027 0.000 1.109 112 A CA -1.434 50.624 52.037 0.035 0.000 0.800 112 A CB -0.284 18.753 19.000 0.062 0.000 1.045 112 A HN 0.601 nan 8.150 nan 0.000 0.489 113 P HA 0.130 nan 4.420 nan 0.000 0.269 113 P C -0.399 176.940 177.300 0.065 0.000 1.209 113 P CA 0.173 63.321 63.100 0.079 0.000 0.776 113 P CB 0.398 32.086 31.700 -0.019 0.000 0.876 114 T N 2.253 116.866 114.554 0.098 0.000 2.723 114 T HA 0.272 4.623 4.350 0.001 0.000 0.297 114 T C 0.237 174.998 174.700 0.101 0.000 0.925 114 T CA -0.261 61.887 62.100 0.080 0.000 1.030 114 T CB 0.104 69.018 68.868 0.078 0.000 0.905 114 T HN 0.086 nan 8.240 nan 0.000 0.502 115 V N 3.733 123.685 119.914 0.062 0.000 2.427 115 V HA 0.597 4.717 4.120 0.001 0.000 0.286 115 V C 0.135 176.255 176.094 0.043 0.000 1.034 115 V CA -0.621 61.710 62.300 0.052 0.000 0.893 115 V CB 1.675 33.489 31.823 -0.016 0.000 0.982 115 V HN 0.921 nan 8.190 nan 0.000 0.452 116 S N 4.678 120.424 115.700 0.078 0.000 2.547 116 S HA 0.683 5.154 4.470 0.001 0.000 0.281 116 S C -0.715 173.773 174.600 -0.186 0.000 1.118 116 S CA -0.419 57.753 58.200 -0.047 0.000 0.947 116 S CB 2.005 65.271 63.200 0.111 0.000 1.053 116 S HN 0.676 nan 8.310 nan 0.000 0.482 117 I N 2.511 122.840 120.570 -0.402 0.000 2.530 117 I HA 0.675 4.845 4.170 0.001 0.000 0.297 117 I C -1.891 173.850 176.117 -0.627 0.000 1.011 117 I CA -1.066 60.079 61.300 -0.258 0.000 1.107 117 I CB 1.014 39.040 38.000 0.043 0.000 1.285 117 I HN 0.580 nan 8.210 nan 0.000 0.436 118 F N 6.705 126.673 119.950 0.030 0.000 2.536 118 F HA 0.508 5.034 4.527 -0.003 0.000 0.322 118 F C -2.326 173.314 175.800 -0.266 0.000 1.144 118 F CA -2.126 55.797 58.000 -0.127 0.000 0.924 118 F CB 1.382 40.311 39.000 -0.118 0.000 1.181 118 F HN 0.240 nan 8.300 nan 0.000 0.438 119 P HA 0.136 nan 4.420 nan 0.000 0.272 119 P C -2.449 174.658 177.300 -0.322 0.000 1.230 119 P CA -0.989 61.673 63.100 -0.729 0.000 0.788 119 P CB -0.081 31.111 31.700 -0.847 0.000 0.949 120 P HA -0.009 nan 4.420 nan 0.000 0.269 120 P C -0.158 177.000 177.300 -0.237 0.000 1.209 120 P CA 0.183 63.077 63.100 -0.342 0.000 0.776 120 P CB 0.305 31.660 31.700 -0.575 0.000 0.876 121 S N 0.745 116.344 115.700 -0.167 0.000 2.614 121 S HA 0.092 4.563 4.470 0.001 0.000 0.265 121 S C 1.531 176.070 174.600 -0.102 0.000 1.303 121 S CA 0.091 58.223 58.200 -0.113 0.000 1.000 121 S CB 0.252 63.399 63.200 -0.088 0.000 0.935 121 S HN 0.541 nan 8.310 nan 0.000 0.551 122 S N 0.858 116.518 115.700 -0.067 0.000 2.406 122 S HA -0.104 4.367 4.470 0.001 0.000 0.228 122 S C 1.340 175.914 174.600 -0.044 0.000 1.020 122 S CA 0.861 59.033 58.200 -0.047 0.000 0.965 122 S CB -0.767 62.418 63.200 -0.025 0.000 0.798 122 S HN 0.796 nan 8.310 nan 0.000 0.488 123 E N 1.802 121.974 120.200 -0.046 0.000 2.038 123 E HA -0.201 4.150 4.350 0.001 0.000 0.195 123 E C 2.273 178.844 176.600 -0.049 0.000 1.000 123 E CA 1.657 58.032 56.400 -0.041 0.000 0.803 123 E CB -0.393 29.283 29.700 -0.040 0.000 0.750 123 E HN 0.728 nan 8.360 nan 0.000 0.448 124 Q N 0.363 120.122 119.800 -0.068 0.000 2.050 124 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 124 Q C 2.249 178.203 176.000 -0.076 0.000 0.980 124 Q CA 1.216 56.973 55.803 -0.078 0.000 0.840 124 Q CB -0.159 28.516 28.738 -0.105 0.000 0.898 124 Q HN 0.283 nan 8.270 nan 0.000 0.424 125 L N 0.132 121.302 121.223 -0.088 0.000 2.021 125 L HA -0.281 4.059 4.340 0.001 0.000 0.215 125 L C 2.557 179.410 176.870 -0.029 0.000 1.074 125 L CA 1.921 56.723 54.840 -0.063 0.000 0.760 125 L CB -0.836 41.192 42.059 -0.051 0.000 0.889 125 L HN 0.321 nan 8.230 nan 0.000 0.433 126 T N -0.888 113.651 114.554 -0.025 0.000 2.737 126 T HA -0.201 4.150 4.350 0.001 0.000 0.269 126 T C 1.890 176.581 174.700 -0.015 0.000 1.040 126 T CA 1.720 63.811 62.100 -0.015 0.000 1.142 126 T CB -0.309 68.550 68.868 -0.015 0.000 0.861 126 T HN 0.574 nan 8.240 nan 0.000 0.456 127 S N 0.178 115.864 115.700 -0.024 0.000 2.607 127 S HA 0.320 4.791 4.470 0.001 0.000 0.224 127 S C 1.731 176.320 174.600 -0.019 0.000 0.969 127 S CA 0.669 58.856 58.200 -0.022 0.000 0.927 127 S CB -0.246 62.937 63.200 -0.027 0.000 0.772 127 S HN 0.771 nan 8.310 nan 0.000 0.533 128 G N -0.557 108.233 108.800 -0.018 0.000 2.176 128 G HA2 -0.018 3.942 3.960 0.001 0.000 0.232 128 G HA3 -0.018 3.942 3.960 0.001 0.000 0.232 128 G C 0.268 175.158 174.900 -0.016 0.000 0.986 128 G CA -0.286 44.808 45.100 -0.009 0.000 0.643 128 G HN 1.158 nan 8.290 nan 0.000 0.522 129 G N -1.027 107.749 108.800 -0.040 0.000 2.511 129 G HA2 0.883 4.844 3.960 0.001 0.000 0.318 129 G HA3 0.883 4.844 3.960 0.001 0.000 0.318 129 G C -0.435 174.395 174.900 -0.117 0.000 1.210 129 G CA -0.133 44.930 45.100 -0.061 0.000 0.969 129 G HN 1.684 nan 8.290 nan 0.000 0.484 130 A N 0.622 123.352 122.820 -0.151 0.000 2.768 130 A HA 0.658 4.978 4.320 0.001 0.000 0.298 130 A C -0.268 177.155 177.584 -0.268 0.000 1.159 130 A CA -0.433 51.426 52.037 -0.298 0.000 0.783 130 A CB 0.771 19.534 19.000 -0.395 0.000 1.333 130 A HN 0.684 nan 8.150 nan 0.000 0.412 131 S N 0.896 116.449 115.700 -0.245 0.000 2.457 131 S HA 0.545 5.015 4.470 0.001 0.000 0.289 131 S C 0.023 174.496 174.600 -0.213 0.000 1.163 131 S CA -0.442 57.633 58.200 -0.209 0.000 1.078 131 S CB 1.348 64.455 63.200 -0.155 0.000 0.987 131 S HN 0.591 nan 8.310 nan 0.000 0.482 132 V N 4.264 124.053 119.914 -0.208 0.000 2.398 132 V HA 0.442 4.562 4.120 0.001 0.000 0.286 132 V C -0.217 175.897 176.094 0.033 0.000 1.026 132 V CA -0.638 61.630 62.300 -0.053 0.000 0.868 132 V CB 1.493 33.338 31.823 0.037 0.000 0.982 132 V HN 0.647 nan 8.190 nan 0.000 0.443 133 V N 3.950 123.965 119.914 0.168 0.000 2.459 133 V HA 0.424 4.544 4.120 0.001 0.000 0.295 133 V C -0.200 176.009 176.094 0.192 0.000 1.029 133 V CA -0.378 61.982 62.300 0.100 0.000 0.874 133 V CB 1.782 33.490 31.823 -0.190 0.000 0.985 133 V HN 0.986 nan 8.190 nan 0.000 0.438 134 c N 5.364 124.060 118.600 0.161 0.000 2.379 134 c HA 0.692 5.262 4.570 0.001 0.000 0.323 134 c C -0.400 173.636 174.090 -0.091 0.000 1.262 134 c CA -0.788 55.538 56.329 -0.006 0.000 1.581 134 c CB 0.688 43.120 42.510 -0.129 0.000 2.221 134 c HN 0.675 nan 8.230 nan 0.000 0.497 135 F N 3.530 123.608 119.950 0.213 0.000 2.421 135 F HA 0.647 5.175 4.527 0.002 0.000 0.337 135 F C -0.063 175.805 175.800 0.114 0.000 1.105 135 F CA -1.011 57.089 58.000 0.166 0.000 1.049 135 F CB 0.943 40.069 39.000 0.211 0.000 1.139 135 F HN 0.181 nan 8.300 nan 0.000 0.479 136 L N 4.645 126.064 121.223 0.328 0.000 2.366 136 L HA 0.424 4.765 4.340 0.001 0.000 0.266 136 L C -0.711 176.397 176.870 0.396 0.000 1.010 136 L CA -0.365 54.628 54.840 0.255 0.000 0.879 136 L CB 0.527 42.662 42.059 0.126 0.000 1.228 136 L HN 0.419 nan 8.230 nan 0.000 0.439 137 N N 1.822 120.702 118.700 0.300 0.000 2.370 137 N HA 0.395 5.136 4.740 0.001 0.000 0.303 137 N C -0.306 175.310 175.510 0.175 0.000 1.103 137 N CA -0.861 52.313 53.050 0.207 0.000 0.848 137 N CB 1.303 39.849 38.487 0.098 0.000 1.235 137 N HN 0.374 nan 8.380 nan 0.000 0.496 138 N N -0.253 118.468 118.700 0.035 0.000 2.696 138 N HA -0.212 4.528 4.740 0.001 0.000 0.256 138 N C -1.255 174.289 175.510 0.056 0.000 1.031 138 N CA 0.637 53.673 53.050 -0.023 0.000 0.730 138 N CB -1.610 36.875 38.487 -0.004 0.000 0.894 138 N HN 0.483 nan 8.380 nan 0.000 0.544 139 F N -1.960 118.030 119.950 0.066 0.000 2.541 139 F HA 0.840 5.367 4.527 -0.000 0.000 0.331 139 F C -0.208 175.739 175.800 0.246 0.000 1.057 139 F CA -1.472 56.534 58.000 0.009 0.000 0.975 139 F CB 1.241 40.066 39.000 -0.291 0.000 1.246 139 F HN 0.032 nan 8.300 nan 0.000 0.484 140 Y N 2.293 122.813 120.300 0.367 0.000 2.442 140 Y HA 0.491 5.042 4.550 0.001 0.000 0.330 140 Y C -2.898 173.323 175.900 0.534 0.000 1.100 140 Y CA -2.342 56.010 58.100 0.420 0.000 1.034 140 Y CB 2.444 41.044 38.460 0.233 0.000 1.285 140 Y HN 0.516 nan 8.280 nan 0.000 0.440 141 P HA 0.107 nan 4.420 nan 0.000 0.279 141 P C -0.153 177.132 177.300 -0.026 0.000 1.282 141 P CA -0.154 62.568 63.100 -0.630 0.000 0.788 141 P CB 1.046 32.445 31.700 -0.501 0.000 1.139 142 K N -0.611 119.566 120.400 -0.373 0.000 2.147 142 K HA -0.079 4.241 4.320 0.001 0.000 0.205 142 K C -0.111 176.515 176.600 0.044 0.000 1.049 142 K CA 1.125 57.145 56.287 -0.446 0.000 0.936 142 K CB -0.560 31.267 32.500 -1.123 0.000 0.722 142 K HN 0.240 nan 8.250 nan 0.000 0.446 143 D N 1.219 121.597 120.400 -0.037 0.000 2.389 143 D HA 0.309 4.950 4.640 0.001 0.000 0.247 143 D C -0.458 175.856 176.300 0.024 0.000 1.128 143 D CA 0.180 54.161 54.000 -0.033 0.000 0.884 143 D CB 1.262 41.999 40.800 -0.105 0.000 1.194 143 D HN 0.272 nan 8.370 nan 0.000 0.441 144 I N 1.583 122.164 120.570 0.019 0.000 2.828 144 I HA 0.192 4.363 4.170 0.001 0.000 0.295 144 I C -1.720 174.417 176.117 0.033 0.000 1.459 144 I CA -0.684 60.596 61.300 -0.033 0.000 1.015 144 I CB 1.845 39.644 38.000 -0.333 0.000 1.345 144 I HN 0.133 nan 8.210 nan 0.000 0.449 145 N N 5.063 123.762 118.700 -0.000 0.000 2.238 145 N HA 0.635 5.376 4.740 0.001 0.000 0.302 145 N C -1.490 174.016 175.510 -0.007 0.000 1.072 145 N CA -0.385 52.684 53.050 0.033 0.000 0.792 145 N CB 2.877 41.377 38.487 0.022 0.000 1.425 145 N HN 0.197 nan 8.380 nan 0.000 0.478 146 V N 1.003 120.926 119.914 0.015 0.000 2.604 146 V HA 0.476 4.596 4.120 0.001 0.000 0.305 146 V C 0.005 176.073 176.094 -0.044 0.000 1.043 146 V CA -0.788 61.474 62.300 -0.063 0.000 0.888 146 V CB 2.251 34.025 31.823 -0.081 0.000 0.995 146 V HN 0.538 nan 8.190 nan 0.000 0.429 147 K N 2.856 123.179 120.400 -0.128 0.000 2.345 147 K HA 0.480 4.801 4.320 0.001 0.000 0.255 147 K C -1.833 174.667 176.600 -0.167 0.000 0.934 147 K CA -0.570 55.682 56.287 -0.058 0.000 0.801 147 K CB 1.632 34.113 32.500 -0.031 0.000 1.137 147 K HN 0.638 nan 8.250 nan 0.000 0.424 148 W N 3.227 124.524 121.300 -0.006 0.000 2.438 148 W HA 0.406 5.066 4.660 0.000 0.000 0.324 148 W C -0.165 176.331 176.519 -0.037 0.000 1.119 148 W CA -0.442 56.898 57.345 -0.009 0.000 1.221 148 W CB 1.389 30.856 29.460 0.011 0.000 1.253 148 W HN 0.270 nan 8.180 nan 0.000 0.555 149 K N 3.701 124.210 120.400 0.181 0.000 2.427 149 K HA 0.604 4.924 4.320 0.001 0.000 0.252 149 K C -1.140 175.433 176.600 -0.045 0.000 0.931 149 K CA -0.890 55.418 56.287 0.035 0.000 0.793 149 K CB 2.326 34.806 32.500 -0.034 0.000 1.211 149 K HN 0.340 nan 8.250 nan 0.000 0.426 150 I N 2.491 122.958 120.570 -0.171 0.000 2.418 150 I HA 0.112 4.282 4.170 0.001 0.000 0.287 150 I C -0.580 175.324 176.117 -0.356 0.000 1.008 150 I CA -0.539 60.511 61.300 -0.417 0.000 1.104 150 I CB 1.694 39.371 38.000 -0.538 0.000 1.264 150 I HN 0.666 nan 8.210 nan 0.000 0.438 151 D N 5.314 125.504 120.400 -0.350 0.000 2.737 151 D HA -0.211 4.429 4.640 0.001 0.000 0.233 151 D C 1.179 177.398 176.300 -0.135 0.000 1.155 151 D CA 1.765 55.646 54.000 -0.199 0.000 0.667 151 D CB -0.905 39.827 40.800 -0.114 0.000 1.060 151 D HN 1.153 nan 8.370 nan 0.000 0.427 152 G N -1.688 107.031 108.800 -0.135 0.000 2.176 152 G HA2 -0.304 3.657 3.960 0.001 0.000 0.253 152 G HA3 -0.304 3.657 3.960 0.001 0.000 0.253 152 G C 0.368 175.223 174.900 -0.075 0.000 0.979 152 G CA 0.444 45.489 45.100 -0.090 0.000 0.641 152 G HN 0.573 nan 8.290 nan 0.000 0.530 153 S N 0.564 116.208 115.700 -0.092 0.000 2.442 153 S HA 0.487 4.958 4.470 0.001 0.000 0.297 153 S C 0.129 174.697 174.600 -0.055 0.000 1.131 153 S CA -0.499 57.660 58.200 -0.069 0.000 1.092 153 S CB 1.964 65.119 63.200 -0.075 0.000 0.998 153 S HN 0.483 nan 8.310 nan 0.000 0.478 154 E N 1.816 122.002 120.200 -0.023 0.000 2.465 154 E HA 0.035 4.385 4.350 0.001 0.000 0.260 154 E C -0.093 176.516 176.600 0.016 0.000 0.980 154 E CA -0.027 56.378 56.400 0.010 0.000 0.927 154 E CB 0.441 30.150 29.700 0.015 0.000 0.934 154 E HN 0.318 nan 8.360 nan 0.000 0.459 155 R N 3.060 123.596 120.500 0.060 0.000 2.480 155 R HA 0.151 4.491 4.340 0.001 0.000 0.306 155 R C -0.107 176.245 176.300 0.086 0.000 0.958 155 R CA -0.060 56.069 56.100 0.048 0.000 0.861 155 R CB 1.015 31.334 30.300 0.032 0.000 1.171 155 R HN 0.629 nan 8.270 nan 0.000 0.445 156 Q N 1.631 121.461 119.800 0.049 0.000 2.431 156 Q HA 0.278 4.618 4.340 0.001 0.000 0.244 156 Q C -0.264 175.750 176.000 0.024 0.000 0.880 156 Q CA -0.186 55.652 55.803 0.058 0.000 0.954 156 Q CB 0.410 29.180 28.738 0.053 0.000 1.105 156 Q HN 0.473 nan 8.270 nan 0.000 0.558 157 N N 0.960 119.662 118.700 0.002 0.000 2.497 157 N HA 0.202 4.943 4.740 0.001 0.000 0.268 157 N C 0.665 176.147 175.510 -0.047 0.000 1.171 157 N CA 1.197 54.239 53.050 -0.012 0.000 0.948 157 N CB 1.176 39.659 38.487 -0.007 0.000 1.069 157 N HN 0.444 nan 8.380 nan 0.000 0.460 158 G N 0.002 108.773 108.800 -0.049 0.000 2.141 158 G HA2 -0.233 3.728 3.960 0.001 0.000 0.242 158 G HA3 -0.233 3.728 3.960 0.001 0.000 0.242 158 G C -0.319 174.501 174.900 -0.133 0.000 0.982 158 G CA -0.036 45.016 45.100 -0.080 0.000 0.662 158 G HN 0.460 nan 8.290 nan 0.000 0.527 159 V N 1.342 121.191 119.914 -0.109 0.000 2.407 159 V HA 0.714 4.834 4.120 0.001 0.000 0.278 159 V C 0.533 176.606 176.094 -0.035 0.000 1.037 159 V CA -0.482 61.745 62.300 -0.122 0.000 0.900 159 V CB 1.664 33.461 31.823 -0.044 0.000 0.983 159 V HN 0.301 nan 8.190 nan 0.000 0.459 160 L N 5.195 126.392 121.223 -0.044 0.000 2.385 160 L HA 0.615 4.956 4.340 0.001 0.000 0.273 160 L C -0.525 176.307 176.870 -0.064 0.000 0.990 160 L CA -0.552 54.272 54.840 -0.026 0.000 0.821 160 L CB 2.137 44.179 42.059 -0.028 0.000 1.279 160 L HN 0.572 nan 8.230 nan 0.000 0.412 161 N N 1.246 119.863 118.700 -0.138 0.000 2.384 161 N HA 0.577 5.318 4.740 0.001 0.000 0.301 161 N C -1.085 174.026 175.510 -0.666 0.000 1.133 161 N CA -0.481 52.296 53.050 -0.455 0.000 0.853 161 N CB 2.282 40.400 38.487 -0.614 0.000 1.241 161 N HN 0.423 nan 8.380 nan 0.000 0.502 162 S N 0.425 115.634 115.700 -0.818 0.000 2.572 162 S HA 0.575 5.046 4.470 0.001 0.000 0.274 162 S C -1.937 172.417 174.600 -0.410 0.000 1.150 162 S CA -0.738 57.201 58.200 -0.435 0.000 0.944 162 S CB 0.628 63.766 63.200 -0.105 0.000 1.071 162 S HN 0.412 nan 8.310 nan 0.000 0.479 163 W N 3.744 125.130 121.300 0.144 0.000 2.600 163 W HA 0.316 4.977 4.660 0.001 0.000 0.325 163 W C 0.572 177.174 176.519 0.138 0.000 1.034 163 W CA -0.818 56.627 57.345 0.166 0.000 1.226 163 W CB 1.496 31.056 29.460 0.167 0.000 1.379 163 W HN 0.780 nan 8.180 nan 0.000 0.466 164 T N -0.958 113.780 114.554 0.307 0.000 2.813 164 T HA 0.104 4.455 4.350 0.001 0.000 0.297 164 T C 0.168 175.011 174.700 0.239 0.000 1.036 164 T CA -0.424 61.795 62.100 0.199 0.000 1.044 164 T CB 1.263 70.186 68.868 0.090 0.000 0.993 164 T HN 0.169 nan 8.240 nan 0.000 0.535 165 D N 0.616 121.106 120.400 0.149 0.000 2.358 165 D HA 0.123 4.763 4.640 0.001 0.000 0.244 165 D C 0.412 176.699 176.300 -0.022 0.000 1.163 165 D CA -0.265 53.812 54.000 0.129 0.000 0.945 165 D CB 0.432 41.276 40.800 0.074 0.000 1.152 165 D HN 0.714 nan 8.370 nan 0.000 0.451 166 Q N 0.877 120.579 119.800 -0.164 0.000 2.286 166 Q HA -0.077 4.264 4.340 0.001 0.000 0.290 166 Q C -0.622 175.184 176.000 -0.323 0.000 1.049 166 Q CA 0.028 55.474 55.803 -0.594 0.000 0.923 166 Q CB 0.399 28.789 28.738 -0.579 0.000 1.183 166 Q HN 0.278 nan 8.270 nan 0.000 0.383 167 D N 1.496 121.694 120.400 -0.338 0.000 2.493 167 D HA -0.060 4.580 4.640 0.001 0.000 0.240 167 D C 0.869 177.064 176.300 -0.176 0.000 1.142 167 D CA 0.725 54.602 54.000 -0.205 0.000 0.872 167 D CB 0.858 41.546 40.800 -0.188 0.000 1.173 167 D HN 0.606 nan 8.370 nan 0.000 0.467 168 S N 3.360 118.987 115.700 -0.121 0.000 2.402 168 S HA -0.147 4.323 4.470 0.001 0.000 0.229 168 S C 1.461 176.000 174.600 -0.101 0.000 1.021 168 S CA 0.676 58.816 58.200 -0.099 0.000 0.974 168 S CB -0.016 63.145 63.200 -0.064 0.000 0.800 168 S HN 0.484 nan 8.310 nan 0.000 0.484 169 K N 1.249 121.590 120.400 -0.098 0.000 2.078 169 K HA 0.014 4.334 4.320 0.001 0.000 0.203 169 K C 1.451 177.988 176.600 -0.105 0.000 1.043 169 K CA 1.333 57.567 56.287 -0.088 0.000 0.960 169 K CB -0.144 32.313 32.500 -0.071 0.000 0.761 169 K HN 0.555 nan 8.250 nan 0.000 0.448 170 D N -0.937 119.391 120.400 -0.119 0.000 2.398 170 D HA 0.048 4.689 4.640 0.001 0.000 0.210 170 D C -0.041 176.158 176.300 -0.170 0.000 1.094 170 D CA 0.077 54.002 54.000 -0.126 0.000 0.839 170 D CB 0.530 41.271 40.800 -0.098 0.000 0.963 170 D HN -0.077 nan 8.370 nan 0.000 0.506 171 S N -0.892 114.683 115.700 -0.207 0.000 3.380 171 S HA -0.195 4.275 4.470 0.001 0.000 0.300 171 S C 0.662 175.094 174.600 -0.280 0.000 1.255 171 S CA 1.134 59.173 58.200 -0.268 0.000 0.963 171 S CB -2.647 60.386 63.200 -0.278 0.000 1.106 171 S HN 0.854 nan 8.310 nan 0.000 0.629 172 T N -1.160 113.247 114.554 -0.245 0.000 2.824 172 T HA 0.699 5.049 4.350 0.001 0.000 0.277 172 T C -0.207 174.212 174.700 -0.468 0.000 0.975 172 T CA -0.500 61.484 62.100 -0.192 0.000 0.966 172 T CB 0.783 69.584 68.868 -0.112 0.000 1.054 172 T HN 0.188 nan 8.240 nan 0.000 0.533 173 Y N -0.799 119.274 120.300 -0.379 0.000 2.509 173 Y HA 0.645 5.196 4.550 0.001 0.000 0.341 173 Y C 0.492 175.872 175.900 -0.867 0.000 1.038 173 Y CA -0.862 56.912 58.100 -0.542 0.000 1.089 173 Y CB 2.566 40.686 38.460 -0.566 0.000 1.241 173 Y HN 0.760 nan 8.280 nan 0.000 0.468 174 S N 2.452 118.019 115.700 -0.222 0.000 2.599 174 S HA 0.686 5.157 4.470 0.001 0.000 0.287 174 S C -1.296 173.490 174.600 0.310 0.000 1.105 174 S CA -0.908 57.309 58.200 0.028 0.000 0.899 174 S CB 1.925 65.147 63.200 0.037 0.000 1.100 174 S HN 0.646 nan 8.310 nan 0.000 0.482 175 M N 2.549 122.403 119.600 0.424 0.000 2.446 175 M HA 0.539 5.020 4.480 0.001 0.000 0.294 175 M C -1.279 175.125 176.300 0.172 0.000 1.158 175 M CA -0.427 55.005 55.300 0.219 0.000 0.899 175 M CB 1.955 34.702 32.600 0.245 0.000 1.687 175 M HN 0.774 nan 8.290 nan 0.000 0.455 176 S N 2.273 117.999 115.700 0.044 0.000 2.503 176 S HA 0.747 5.218 4.470 0.001 0.000 0.301 176 S C -1.050 173.528 174.600 -0.037 0.000 1.087 176 S CA -0.585 57.689 58.200 0.122 0.000 1.042 176 S CB 2.013 65.368 63.200 0.257 0.000 1.043 176 S HN 0.680 nan 8.310 nan 0.000 0.489 177 S N 1.493 117.223 115.700 0.050 0.000 2.594 177 S HA 0.710 5.180 4.470 0.001 0.000 0.296 177 S C -1.173 173.573 174.600 0.242 0.000 1.124 177 S CA -0.457 57.835 58.200 0.154 0.000 1.011 177 S CB 1.264 64.643 63.200 0.299 0.000 1.016 177 S HN 0.848 nan 8.310 nan 0.000 0.485 178 T N 4.823 119.422 114.554 0.075 0.000 2.809 178 T HA 0.422 4.773 4.350 0.001 0.000 0.284 178 T C -0.940 173.585 174.700 -0.292 0.000 0.992 178 T CA -0.429 61.625 62.100 -0.076 0.000 0.957 178 T CB 1.070 69.886 68.868 -0.087 0.000 0.942 178 T HN 0.516 nan 8.240 nan 0.000 0.439 179 L N 4.072 124.915 121.223 -0.634 0.000 2.257 179 L HA 0.582 4.922 4.340 0.001 0.000 0.290 179 L C -0.301 176.338 176.870 -0.384 0.000 1.044 179 L CA 0.264 54.676 54.840 -0.713 0.000 0.810 179 L CB 0.701 41.967 42.059 -1.322 0.000 1.193 179 L HN 0.574 nan 8.230 nan 0.000 0.425 180 T N 6.561 120.969 114.554 -0.243 0.000 2.771 180 T HA 0.690 5.041 4.350 0.001 0.000 0.281 180 T C -0.235 174.407 174.700 -0.098 0.000 0.982 180 T CA -0.295 61.712 62.100 -0.156 0.000 0.978 180 T CB 0.947 69.746 68.868 -0.116 0.000 0.930 180 T HN 0.468 nan 8.240 nan 0.000 0.447 181 L N 1.676 122.862 121.223 -0.062 0.000 2.257 181 L HA 0.670 5.010 4.340 0.001 0.000 0.257 181 L C 0.912 177.788 176.870 0.010 0.000 1.033 181 L CA -1.352 53.493 54.840 0.009 0.000 0.835 181 L CB 1.600 43.720 42.059 0.102 0.000 1.398 181 L HN 0.645 nan 8.230 nan 0.000 0.429 182 T N -3.261 111.318 114.554 0.042 0.000 2.860 182 T HA 0.135 4.485 4.350 0.001 0.000 0.299 182 T C 0.868 175.616 174.700 0.079 0.000 1.045 182 T CA -0.444 61.679 62.100 0.040 0.000 1.071 182 T CB 1.156 70.050 68.868 0.043 0.000 0.985 182 T HN 0.707 nan 8.240 nan 0.000 0.537 183 K N 0.584 121.019 120.400 0.059 0.000 2.020 183 K HA -0.231 4.089 4.320 0.001 0.000 0.212 183 K C 1.591 178.284 176.600 0.155 0.000 1.050 183 K CA 2.203 58.549 56.287 0.099 0.000 0.929 183 K CB -0.489 32.044 32.500 0.056 0.000 0.714 183 K HN 0.673 nan 8.250 nan 0.000 0.443 184 D N 0.348 120.807 120.400 0.098 0.000 2.133 184 D HA -0.213 4.428 4.640 0.001 0.000 0.192 184 D C 1.833 178.189 176.300 0.094 0.000 1.001 184 D CA 1.630 55.677 54.000 0.080 0.000 0.844 184 D CB -0.062 40.768 40.800 0.050 0.000 0.944 184 D HN 0.472 nan 8.370 nan 0.000 0.447 185 E N -1.118 119.160 120.200 0.129 0.000 2.072 185 E HA -0.218 4.133 4.350 0.001 0.000 0.190 185 E C 2.104 178.867 176.600 0.271 0.000 0.982 185 E CA 0.530 57.033 56.400 0.172 0.000 0.803 185 E CB -0.310 29.497 29.700 0.178 0.000 0.755 185 E HN 0.379 nan 8.360 nan 0.000 0.453 186 Y N 1.699 122.102 120.300 0.171 0.000 2.193 186 Y HA -0.194 4.356 4.550 0.000 0.000 0.285 186 Y C 1.512 177.561 175.900 0.248 0.000 1.166 186 Y CA 2.177 60.413 58.100 0.226 0.000 1.181 186 Y CB 0.041 38.536 38.460 0.058 0.000 0.976 186 Y HN 0.111 nan 8.280 nan 0.000 0.520 187 E N -0.398 119.838 120.200 0.059 0.000 2.502 187 E HA -0.038 4.312 4.350 0.001 0.000 0.194 187 E C 1.811 178.354 176.600 -0.094 0.000 1.062 187 E CA 0.069 56.444 56.400 -0.042 0.000 0.867 187 E CB 0.036 29.773 29.700 0.062 0.000 0.888 187 E HN 0.550 nan 8.360 nan 0.000 0.510 188 R N -0.100 120.314 120.500 -0.144 0.000 2.276 188 R HA 0.098 4.439 4.340 0.001 0.000 0.196 188 R C 0.227 176.190 176.300 -0.562 0.000 0.961 188 R CA 0.472 56.364 56.100 -0.347 0.000 1.024 188 R CB 0.231 30.276 30.300 -0.426 0.000 0.940 188 R HN 0.214 nan 8.270 nan 0.000 0.480 189 H N -1.770 117.251 119.070 -0.082 0.000 2.855 189 H HA 0.367 4.923 4.556 0.001 0.000 0.363 189 H C 0.403 175.637 175.328 -0.155 0.000 1.185 189 H CA -0.865 55.092 56.048 -0.153 0.000 1.174 189 H CB 1.456 31.068 29.762 -0.250 0.000 1.857 189 H HN -0.187 nan 8.280 nan 0.000 0.565 190 N N -0.464 118.190 118.700 -0.077 0.000 2.486 190 N HA -0.014 4.726 4.740 0.001 0.000 0.242 190 N C -0.234 175.210 175.510 -0.110 0.000 1.083 190 N CA 0.383 53.404 53.050 -0.048 0.000 0.844 190 N CB 0.700 39.168 38.487 -0.031 0.000 1.527 190 N HN 0.484 nan 8.380 nan 0.000 0.462 191 S N 0.647 116.178 115.700 -0.283 0.000 2.429 191 S HA 0.473 4.943 4.470 0.001 0.000 0.302 191 S C -1.150 173.098 174.600 -0.587 0.000 1.115 191 S CA -0.536 57.472 58.200 -0.321 0.000 1.095 191 S CB 0.304 63.387 63.200 -0.195 0.000 0.987 191 S HN 0.081 nan 8.310 nan 0.000 0.474 192 Y N 2.004 122.004 120.300 -0.501 0.000 2.328 192 Y HA 0.495 5.046 4.550 0.001 0.000 0.337 192 Y C 0.585 176.316 175.900 -0.283 0.000 0.966 192 Y CA -0.558 57.298 58.100 -0.407 0.000 1.136 192 Y CB 2.281 40.345 38.460 -0.659 0.000 1.170 192 Y HN 0.650 nan 8.280 nan 0.000 0.470 193 T N 3.355 117.920 114.554 0.018 0.000 2.861 193 T HA 0.480 4.830 4.350 0.001 0.000 0.287 193 T C -1.052 173.531 174.700 -0.195 0.000 1.003 193 T CA -0.658 61.398 62.100 -0.073 0.000 0.977 193 T CB 0.489 69.300 68.868 -0.094 0.000 0.996 193 T HN 0.761 nan 8.240 nan 0.000 0.448 194 c N 2.689 121.054 118.600 -0.391 0.000 2.369 194 c HA 0.823 5.394 4.570 0.001 0.000 0.322 194 c C -0.304 173.539 174.090 -0.411 0.000 1.258 194 c CA -0.962 54.931 56.329 -0.726 0.000 1.487 194 c CB 0.378 42.136 42.510 -1.252 0.000 2.165 194 c HN 1.009 nan 8.230 nan 0.000 0.483 195 E N 2.797 122.784 120.200 -0.356 0.000 2.158 195 E HA 0.650 5.001 4.350 0.001 0.000 0.271 195 E C -0.687 175.803 176.600 -0.184 0.000 0.911 195 E CA -0.403 55.873 56.400 -0.207 0.000 0.767 195 E CB 1.674 31.286 29.700 -0.146 0.000 1.120 195 E HN 1.053 nan 8.360 nan 0.000 0.405 196 A N 3.840 126.576 122.820 -0.139 0.000 2.291 196 A HA 0.385 4.706 4.320 0.001 0.000 0.311 196 A C -0.445 177.095 177.584 -0.073 0.000 1.224 196 A CA -0.617 51.350 52.037 -0.117 0.000 0.821 196 A CB 1.590 20.513 19.000 -0.127 0.000 1.172 196 A HN 0.506 nan 8.150 nan 0.000 0.494 197 T N 2.228 116.748 114.554 -0.057 0.000 2.758 197 T HA 0.516 4.867 4.350 0.001 0.000 0.285 197 T C -0.715 173.983 174.700 -0.002 0.000 0.981 197 T CA -0.319 61.765 62.100 -0.027 0.000 0.965 197 T CB 0.089 68.937 68.868 -0.033 0.000 0.927 197 T HN 0.757 nan 8.240 nan 0.000 0.448 198 H N 3.701 122.710 119.070 -0.101 0.000 2.895 198 H HA 0.349 4.907 4.556 0.002 0.000 0.373 198 H C 0.711 176.006 175.328 -0.056 0.000 1.174 198 H CA -0.727 55.254 56.048 -0.112 0.000 1.144 198 H CB 2.218 31.891 29.762 -0.149 0.000 1.793 198 H HN 0.691 nan 8.280 nan 0.000 0.551 199 K N 1.161 121.184 120.400 -0.629 0.000 2.218 199 K HA -0.127 4.194 4.320 0.001 0.000 0.205 199 K C 1.136 177.665 176.600 -0.118 0.000 1.046 199 K CA 2.013 58.093 56.287 -0.346 0.000 0.933 199 K CB -0.133 32.124 32.500 -0.405 0.000 0.728 199 K HN 0.670 nan 8.250 nan 0.000 0.454 200 T N -2.272 112.307 114.554 0.042 0.000 3.163 200 T HA 0.040 4.390 4.350 0.001 0.000 0.260 200 T C 0.571 175.325 174.700 0.090 0.000 1.156 200 T CA 0.041 62.231 62.100 0.151 0.000 1.072 200 T CB 0.080 69.124 68.868 0.295 0.000 0.937 200 T HN 0.045 nan 8.240 nan 0.000 0.528 201 S N -0.231 115.500 115.700 0.053 0.000 2.556 201 S HA 0.395 4.866 4.470 0.001 0.000 0.280 201 S C 0.970 175.573 174.600 0.005 0.000 1.141 201 S CA -0.102 58.114 58.200 0.027 0.000 0.883 201 S CB 1.306 64.525 63.200 0.031 0.000 1.103 201 S HN 0.406 nan 8.310 nan 0.000 0.453 202 T N 0.671 115.224 114.554 -0.002 0.000 2.833 202 T HA 0.029 4.379 4.350 0.001 0.000 0.269 202 T C 0.759 175.453 174.700 -0.010 0.000 1.054 202 T CA 0.952 63.047 62.100 -0.010 0.000 1.135 202 T CB -0.279 68.583 68.868 -0.009 0.000 0.869 202 T HN 0.401 nan 8.240 nan 0.000 0.466 203 S N 3.995 119.692 115.700 -0.005 0.000 2.465 203 S HA 0.417 4.887 4.470 0.001 0.000 0.279 203 S C -2.300 172.294 174.600 -0.011 0.000 1.201 203 S CA -1.231 56.964 58.200 -0.009 0.000 1.053 203 S CB 0.900 64.096 63.200 -0.006 0.000 0.953 203 S HN 0.411 nan 8.310 nan 0.000 0.488 204 P HA 0.183 nan 4.420 nan 0.000 0.269 204 P C -0.628 176.652 177.300 -0.034 0.000 1.209 204 P CA -0.237 62.845 63.100 -0.030 0.000 0.776 204 P CB 0.451 32.126 31.700 -0.043 0.000 0.876 205 I N 2.176 122.722 120.570 -0.041 0.000 2.352 205 I HA 0.135 4.305 4.170 0.001 0.000 0.290 205 I C 0.156 176.231 176.117 -0.069 0.000 1.036 205 I CA -0.575 60.699 61.300 -0.044 0.000 1.336 205 I CB 0.901 38.878 38.000 -0.038 0.000 1.407 205 I HN -0.004 nan 8.210 nan 0.000 0.497 206 V N 7.458 127.334 119.914 -0.063 0.000 2.417 206 V HA 0.427 4.548 4.120 0.001 0.000 0.291 206 V C -0.031 176.020 176.094 -0.072 0.000 1.024 206 V CA -0.789 61.463 62.300 -0.080 0.000 0.861 206 V CB 1.497 33.281 31.823 -0.066 0.000 0.985 206 V HN 0.555 nan 8.190 nan 0.000 0.436 207 K N 3.261 123.604 120.400 -0.095 0.000 2.397 207 K HA 0.730 5.050 4.320 0.001 0.000 0.253 207 K C -0.607 175.958 176.600 -0.058 0.000 0.932 207 K CA -0.329 55.916 56.287 -0.069 0.000 0.795 207 K CB 2.385 34.838 32.500 -0.078 0.000 1.159 207 K HN 0.814 nan 8.250 nan 0.000 0.424 208 S N 1.395 117.087 115.700 -0.012 0.000 2.667 208 S HA 0.827 5.297 4.470 0.001 0.000 0.292 208 S C -0.652 174.027 174.600 0.131 0.000 1.126 208 S CA -0.956 57.245 58.200 0.001 0.000 0.881 208 S CB 1.172 64.336 63.200 -0.060 0.000 1.132 208 S HN 0.515 nan 8.310 nan 0.000 0.492 209 F N -1.156 118.849 119.950 0.091 0.000 2.626 209 F HA 0.737 5.265 4.527 0.001 0.000 0.311 209 F C -1.259 174.630 175.800 0.149 0.000 1.088 209 F CA -1.090 56.967 58.000 0.095 0.000 0.949 209 F CB 1.012 40.066 39.000 0.090 0.000 1.322 209 F HN 0.405 nan 8.300 nan 0.000 0.461 210 N N 1.963 120.838 118.700 0.292 0.000 2.430 210 N HA 0.302 5.042 4.740 0.001 0.000 0.292 210 N C 0.824 176.601 175.510 0.444 0.000 1.051 210 N CA -0.624 52.553 53.050 0.212 0.000 0.917 210 N CB 2.131 40.688 38.487 0.117 0.000 1.164 210 N HN 0.882 nan 8.380 nan 0.000 0.484 211 R N 1.961 122.693 120.500 0.386 0.000 2.140 211 R HA -0.137 4.203 4.340 0.001 0.000 0.250 211 R C 0.262 176.716 176.300 0.257 0.000 1.150 211 R CA 1.664 57.993 56.100 0.382 0.000 0.966 211 R CB 0.077 30.457 30.300 0.133 0.000 0.869 211 R HN 0.561 nan 8.270 nan 0.000 0.445 212 N N 0.344 119.146 118.700 0.170 0.000 2.251 212 N HA 0.034 4.774 4.740 0.001 0.000 0.217 212 N C -0.686 174.886 175.510 0.103 0.000 1.124 212 N CA 0.184 53.304 53.050 0.117 0.000 0.843 212 N CB 0.833 39.365 38.487 0.076 0.000 1.024 212 N HN 0.361 nan 8.380 nan 0.000 0.501 213 E N 0.523 120.802 120.200 0.132 0.000 2.235 213 E HA 0.485 4.836 4.350 0.001 0.000 0.265 213 E C -0.382 176.270 176.600 0.086 0.000 0.940 213 E CA -0.808 55.654 56.400 0.102 0.000 0.819 213 E CB 2.077 31.844 29.700 0.111 0.000 1.206 213 E HN 0.217 nan 8.360 nan 0.000 0.409 214 C N 0.000 119.336 119.300 0.060 0.000 2.653 214 C HA 0.000 4.460 4.460 0.001 0.000 0.325 214 C CA 0.000 59.043 59.018 0.042 0.000 1.963 214 C CB 0.000 27.759 27.740 0.032 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568