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 2ge5_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.584 174.600 -0.027 0.000 1.055 2 S CA 0.000 58.315 58.200 0.192 0.000 1.107 2 S CB 0.000 63.260 63.200 0.100 0.000 0.593 3 L N 1.840 122.948 121.223 -0.191 0.000 1.963 3 L HA 0.004 4.344 4.340 -0.000 0.000 0.220 3 L C 2.715 179.432 176.870 -0.255 0.000 1.076 3 L CA 2.667 57.224 54.840 -0.471 0.000 0.772 3 L CB -0.817 41.223 42.059 -0.032 0.000 0.892 3 L HN 0.931 nan 8.230 nan 0.000 0.435 4 R N -0.669 119.733 120.500 -0.163 0.000 2.105 4 R HA -0.176 4.163 4.340 -0.000 0.000 0.239 4 R C 2.349 178.432 176.300 -0.363 0.000 1.135 4 R CA 1.850 57.659 56.100 -0.486 0.000 0.967 4 R CB -0.389 29.504 30.300 -0.678 0.000 0.861 4 R HN 0.764 nan 8.270 nan 0.000 0.442 5 S N -0.176 115.399 115.700 -0.208 0.000 2.406 5 S HA -0.080 4.389 4.470 -0.000 0.000 0.228 5 S C 1.295 175.821 174.600 -0.123 0.000 1.020 5 S CA 1.154 59.269 58.200 -0.142 0.000 0.965 5 S CB -0.011 63.154 63.200 -0.059 0.000 0.798 5 S HN 0.298 nan 8.310 nan 0.000 0.488 6 D N 1.297 121.623 120.400 -0.123 0.000 2.162 6 D HA 0.089 4.729 4.640 -0.000 0.000 0.203 6 D C 1.845 178.063 176.300 -0.137 0.000 0.967 6 D CA 0.522 54.472 54.000 -0.084 0.000 0.840 6 D CB -0.473 40.315 40.800 -0.021 0.000 0.972 6 D HN 0.326 nan 8.370 nan 0.000 0.482 7 L N 0.837 121.938 121.223 -0.203 0.000 1.976 7 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 7 L C 2.092 178.798 176.870 -0.273 0.000 1.071 7 L CA 1.303 56.014 54.840 -0.214 0.000 0.746 7 L CB -0.796 41.136 42.059 -0.212 0.000 0.890 7 L HN -0.031 nan 8.230 nan 0.000 0.432 8 I N 0.065 120.428 120.570 -0.345 0.000 2.315 8 I HA -0.315 3.855 4.170 -0.000 0.000 0.251 8 I C 2.136 177.906 176.117 -0.578 0.000 1.125 8 I CA 1.760 62.764 61.300 -0.493 0.000 1.392 8 I CB -0.665 37.069 38.000 -0.443 0.000 1.065 8 I HN 0.523 nan 8.210 nan 0.000 0.424 9 N N 0.255 118.796 118.700 -0.265 0.000 2.250 9 N HA 0.004 4.744 4.740 -0.000 0.000 0.181 9 N C 1.842 177.330 175.510 -0.037 0.000 1.017 9 N CA 1.204 54.215 53.050 -0.065 0.000 0.866 9 N CB -0.188 38.307 38.487 0.014 0.000 0.985 9 N HN 0.424 nan 8.380 nan 0.000 0.429 10 A N 0.423 123.185 122.820 -0.095 0.000 1.930 10 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 10 A C 2.126 179.662 177.584 -0.080 0.000 1.175 10 A CA 0.800 52.794 52.037 -0.071 0.000 0.627 10 A CB -0.675 18.269 19.000 -0.094 0.000 0.815 10 A HN 0.334 nan 8.150 nan 0.000 0.443 11 L N -1.980 119.149 121.223 -0.157 0.000 2.093 11 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 11 L C 2.511 179.402 176.870 0.035 0.000 1.085 11 L CA 1.347 56.112 54.840 -0.124 0.000 0.755 11 L CB -0.704 41.202 42.059 -0.255 0.000 0.904 11 L HN 0.516 nan 8.230 nan 0.000 0.435 12 Y N 0.185 120.495 120.300 0.015 0.000 2.274 12 Y HA -0.234 4.316 4.550 -0.000 0.000 0.290 12 Y C 1.801 177.746 175.900 0.075 0.000 1.145 12 Y CA 0.307 58.438 58.100 0.051 0.000 1.203 12 Y CB -0.000 38.480 38.460 0.033 0.000 0.984 12 Y HN 0.262 nan 8.280 nan 0.000 0.533 13 D N -0.081 120.443 120.400 0.206 0.000 2.319 13 D HA -0.036 4.604 4.640 -0.000 0.000 0.230 13 D C 0.754 177.123 176.300 0.114 0.000 1.094 13 D CA 0.430 54.512 54.000 0.137 0.000 0.856 13 D CB -0.180 40.670 40.800 0.083 0.000 0.915 13 D HN 0.353 nan 8.370 nan 0.000 0.517 14 E N -0.431 119.853 120.200 0.140 0.000 3.440 14 E HA -0.335 4.015 4.350 -0.000 0.000 0.328 14 E C 0.441 176.980 176.600 -0.101 0.000 1.514 14 E CA 1.408 57.870 56.400 0.104 0.000 1.926 14 E CB -1.571 28.294 29.700 0.275 0.000 1.874 14 E HN 0.383 nan 8.360 nan 0.000 0.471 15 N N 0.717 119.359 118.700 -0.096 0.000 2.542 15 N HA 0.526 5.266 4.740 -0.000 0.000 0.288 15 N C 0.610 176.123 175.510 0.004 0.000 1.115 15 N CA 1.214 54.187 53.050 -0.129 0.000 0.924 15 N CB 1.383 39.686 38.487 -0.306 0.000 1.526 15 N HN 1.239 nan 8.380 nan 0.000 0.515 16 Q N 0.231 120.042 119.800 0.019 0.000 1.980 16 Q HA -0.219 4.121 4.340 -0.000 0.000 0.328 16 Q C 0.310 176.363 176.000 0.088 0.000 1.949 16 Q CA 2.419 58.251 55.803 0.050 0.000 0.868 16 Q CB -1.672 27.099 28.738 0.056 0.000 1.785 16 Q HN 1.275 nan 8.270 nan 0.000 0.713 17 K N -1.359 119.121 120.400 0.132 0.000 2.579 17 K HA 0.589 4.909 4.320 -0.000 0.000 0.284 17 K C -1.748 175.005 176.600 0.256 0.000 0.990 17 K CA -0.414 55.982 56.287 0.181 0.000 0.880 17 K CB 1.450 34.039 32.500 0.149 0.000 1.488 17 K HN 0.671 nan 8.250 nan 0.000 0.425 18 Y N 2.171 122.592 120.300 0.203 0.000 2.613 18 Y HA 0.107 4.657 4.550 -0.000 0.000 0.354 18 Y C -0.444 175.519 175.900 0.106 0.000 1.063 18 Y CA 0.359 58.531 58.100 0.120 0.000 1.384 18 Y CB 0.377 38.881 38.460 0.074 0.000 1.199 18 Y HN 0.288 nan 8.280 nan 0.000 0.517 19 D N 3.907 124.560 120.400 0.422 0.000 3.361 19 D HA 0.077 4.717 4.640 -0.000 0.000 0.246 19 D C -1.158 175.282 176.300 0.233 0.000 1.395 19 D CA -0.115 54.075 54.000 0.316 0.000 0.839 19 D CB 0.618 41.528 40.800 0.183 0.000 1.469 19 D HN 0.126 nan 8.370 nan 0.000 0.636 20 V N 1.407 121.499 119.914 0.296 0.000 2.455 20 V HA 0.132 4.252 4.120 -0.000 0.000 0.273 20 V C 1.662 177.820 176.094 0.107 0.000 1.045 20 V CA -0.301 62.097 62.300 0.163 0.000 0.976 20 V CB 0.943 32.835 31.823 0.115 0.000 0.993 20 V HN 0.693 nan 8.190 nan 0.000 0.475 21 C N 1.758 121.071 119.300 0.022 0.000 3.230 21 C HA 0.762 5.222 4.460 -0.000 0.000 0.300 21 C C 0.936 175.889 174.990 -0.063 0.000 1.292 21 C CA 0.019 58.998 59.018 -0.064 0.000 1.707 21 C CB -0.811 26.863 27.740 -0.110 0.000 2.181 21 C HN 1.029 nan 8.230 nan 0.000 0.655 22 G N 1.137 109.931 108.800 -0.011 0.000 2.342 22 G HA2 0.486 4.446 3.960 -0.000 0.000 0.297 22 G HA3 0.486 4.446 3.960 -0.000 0.000 0.297 22 G C -1.673 173.260 174.900 0.054 0.000 1.313 22 G CA -0.342 44.769 45.100 0.017 0.000 0.830 22 G HN 0.787 nan 8.290 nan 0.000 0.506 23 I N -0.946 119.684 120.570 0.100 0.000 2.336 23 I HA 0.812 4.982 4.170 -0.000 0.000 0.292 23 I C -0.345 175.882 176.117 0.182 0.000 0.991 23 I CA -0.974 60.389 61.300 0.105 0.000 1.227 23 I CB 1.718 39.753 38.000 0.059 0.000 1.366 23 I HN 0.570 nan 8.210 nan 0.000 0.466 24 I N 5.444 126.092 120.570 0.130 0.000 2.577 24 I HA 0.494 4.664 4.170 -0.000 0.000 0.305 24 I C 0.375 176.575 176.117 0.139 0.000 0.986 24 I CA -0.271 61.111 61.300 0.137 0.000 1.189 24 I CB 1.898 39.946 38.000 0.080 0.000 1.355 24 I HN 0.945 nan 8.210 nan 0.000 0.476 25 S N 4.917 120.710 115.700 0.156 0.000 2.651 25 S HA 0.544 5.014 4.470 -0.000 0.000 0.291 25 S C 0.754 175.401 174.600 0.079 0.000 1.141 25 S CA -0.207 58.072 58.200 0.132 0.000 1.027 25 S CB 1.734 65.047 63.200 0.188 0.000 1.043 25 S HN 0.786 nan 8.310 nan 0.000 0.530 26 A N 0.554 123.411 122.820 0.060 0.000 2.172 26 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 26 A C 1.712 179.319 177.584 0.039 0.000 1.154 26 A CA 0.784 52.847 52.037 0.042 0.000 0.701 26 A CB -0.578 18.442 19.000 0.033 0.000 0.789 26 A HN 0.837 nan 8.150 nan 0.000 0.465 27 E N -1.197 119.031 120.200 0.047 0.000 2.478 27 E HA 0.163 4.513 4.350 -0.000 0.000 0.194 27 E C 1.302 177.919 176.600 0.028 0.000 1.045 27 E CA 0.722 57.144 56.400 0.036 0.000 0.868 27 E CB -0.247 29.479 29.700 0.043 0.000 0.885 27 E HN 0.824 nan 8.360 nan 0.000 0.505 28 G N 1.765 110.585 108.800 0.034 0.000 2.176 28 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.232 28 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.232 28 G C 0.335 175.241 174.900 0.010 0.000 0.986 28 G CA 0.251 45.365 45.100 0.023 0.000 0.643 28 G HN 0.243 nan 8.290 nan 0.000 0.522 29 K N 0.266 120.668 120.400 0.004 0.000 2.154 29 K HA 0.705 5.025 4.320 -0.000 0.000 0.264 29 K C 0.045 176.590 176.600 -0.091 0.000 1.008 29 K CA -0.378 55.861 56.287 -0.079 0.000 0.937 29 K CB 0.362 32.790 32.500 -0.121 0.000 1.002 29 K HN 0.269 nan 8.250 nan 0.000 0.469 30 I N 2.974 123.418 120.570 -0.210 0.000 2.647 30 I HA 0.278 4.447 4.170 -0.000 0.000 0.295 30 I C -1.320 174.646 176.117 -0.252 0.000 1.078 30 I CA -1.058 60.181 61.300 -0.102 0.000 1.048 30 I CB 1.534 39.538 38.000 0.007 0.000 1.239 30 I HN 0.505 nan 8.210 nan 0.000 0.421 31 Y N 4.563 124.900 120.300 0.062 0.000 2.409 31 Y HA 0.512 5.062 4.550 0.000 0.000 0.343 31 Y C -2.394 173.520 175.900 0.024 0.000 0.973 31 Y CA -2.632 55.506 58.100 0.063 0.000 1.064 31 Y CB 1.102 39.583 38.460 0.034 0.000 1.207 31 Y HN 0.309 nan 8.280 nan 0.000 0.452 32 P HA 0.181 nan 4.420 nan 0.000 0.280 32 P C -0.847 176.471 177.300 0.029 0.000 1.278 32 P CA -0.166 62.959 63.100 0.042 0.000 0.787 32 P CB 0.677 32.408 31.700 0.052 0.000 1.163 33 L N -1.014 120.193 121.223 -0.026 0.000 2.323 33 L HA 0.653 4.993 4.340 -0.000 0.000 0.265 33 L C 0.903 177.744 176.870 -0.048 0.000 1.012 33 L CA -0.838 53.976 54.840 -0.044 0.000 0.820 33 L CB 1.646 43.663 42.059 -0.070 0.000 1.334 33 L HN 0.381 nan 8.230 nan 0.000 0.427 34 G N -0.493 108.275 108.800 -0.054 0.000 2.547 34 G HA2 0.384 4.344 3.960 -0.000 0.000 0.291 34 G HA3 0.384 4.344 3.960 -0.000 0.000 0.291 34 G C 0.632 175.501 174.900 -0.052 0.000 1.211 34 G CA 0.118 45.191 45.100 -0.045 0.000 0.950 34 G HN 0.704 nan 8.290 nan 0.000 0.504 35 S N -0.741 114.942 115.700 -0.027 0.000 2.470 35 S HA 0.025 4.495 4.470 -0.000 0.000 0.222 35 S C 0.808 175.423 174.600 0.025 0.000 1.024 35 S CA 0.382 58.590 58.200 0.012 0.000 0.931 35 S CB -0.287 62.927 63.200 0.024 0.000 0.791 35 S HN 0.777 nan 8.310 nan 0.000 0.513 36 D N 1.901 122.287 120.400 -0.024 0.000 2.449 36 D HA -0.005 4.635 4.640 -0.000 0.000 0.236 36 D C 0.345 176.641 176.300 -0.006 0.000 1.149 36 D CA 0.306 54.285 54.000 -0.035 0.000 0.878 36 D CB 0.732 41.502 40.800 -0.050 0.000 1.198 36 D HN 0.050 nan 8.370 nan 0.000 0.446 37 T N 1.327 115.916 114.554 0.059 0.000 2.759 37 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 37 T C 1.680 176.390 174.700 0.017 0.000 1.042 37 T CA 1.132 63.314 62.100 0.136 0.000 1.140 37 T CB -0.132 68.871 68.868 0.224 0.000 0.864 37 T HN 0.497 nan 8.240 nan 0.000 0.455 38 K N 1.019 121.419 120.400 0.000 0.000 2.160 38 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 38 K C 2.082 178.644 176.600 -0.065 0.000 1.047 38 K CA 1.068 57.345 56.287 -0.016 0.000 0.930 38 K CB -0.408 32.084 32.500 -0.014 0.000 0.720 38 K HN 0.270 nan 8.250 nan 0.000 0.450 39 V N 1.027 120.880 119.914 -0.100 0.000 2.302 39 V HA -0.208 3.912 4.120 -0.000 0.000 0.243 39 V C 2.298 178.227 176.094 -0.274 0.000 1.036 39 V CA 1.192 63.402 62.300 -0.150 0.000 1.020 39 V CB -0.278 31.466 31.823 -0.132 0.000 0.657 39 V HN 0.168 nan 8.190 nan 0.000 0.453 40 L N 0.115 121.085 121.223 -0.422 0.000 2.275 40 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 40 L C 2.623 178.953 176.870 -0.899 0.000 1.119 40 L CA 1.727 56.034 54.840 -0.888 0.000 0.790 40 L CB -0.789 40.497 42.059 -1.289 0.000 0.919 40 L HN 0.338 nan 8.230 nan 0.000 0.443 41 S N -0.862 114.640 115.700 -0.330 0.000 2.353 41 S HA -0.237 4.233 4.470 -0.000 0.000 0.222 41 S C 2.117 176.670 174.600 -0.079 0.000 1.035 41 S CA 2.219 60.389 58.200 -0.051 0.000 1.025 41 S CB -0.285 62.944 63.200 0.049 0.000 0.902 41 S HN 0.482 nan 8.310 nan 0.000 0.440 42 T N 2.644 117.133 114.554 -0.109 0.000 2.708 42 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 42 T C 1.751 176.397 174.700 -0.091 0.000 1.037 42 T CA 1.650 63.709 62.100 -0.068 0.000 1.146 42 T CB -0.465 68.364 68.868 -0.066 0.000 0.865 42 T HN 0.428 nan 8.240 nan 0.000 0.435 43 I N 0.353 120.791 120.570 -0.220 0.000 2.127 43 I HA -0.188 3.982 4.170 -0.000 0.000 0.241 43 I C 2.116 178.163 176.117 -0.117 0.000 1.075 43 I CA 1.485 62.654 61.300 -0.218 0.000 1.334 43 I CB -0.528 37.237 38.000 -0.392 0.000 1.040 43 I HN 0.153 nan 8.210 nan 0.000 0.405 44 F N 0.934 120.762 119.950 -0.202 0.000 2.095 44 F HA -0.219 4.308 4.527 0.000 0.000 0.298 44 F C 2.672 178.401 175.800 -0.118 0.000 1.104 44 F CA 1.334 59.105 58.000 -0.381 0.000 1.232 44 F CB -1.102 37.385 39.000 -0.855 0.000 0.987 44 F HN 0.122 nan 8.300 nan 0.000 0.475 45 E N 0.749 121.044 120.200 0.159 0.000 2.085 45 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 45 E C 2.293 179.022 176.600 0.216 0.000 0.994 45 E CA 1.257 57.779 56.400 0.202 0.000 0.801 45 E CB -0.405 29.378 29.700 0.137 0.000 0.743 45 E HN 0.385 nan 8.360 nan 0.000 0.453 46 L N -0.340 120.976 121.223 0.155 0.000 2.217 46 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 46 L C 2.431 179.407 176.870 0.176 0.000 1.107 46 L CA 0.441 55.370 54.840 0.147 0.000 0.783 46 L CB -0.363 41.752 42.059 0.093 0.000 0.919 46 L HN 0.095 nan 8.230 nan 0.000 0.442 47 F N 0.302 120.268 119.950 0.027 0.000 2.293 47 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 47 F C 2.394 178.198 175.800 0.007 0.000 1.086 47 F CA 1.210 59.204 58.000 -0.010 0.000 1.375 47 F CB 0.001 38.982 39.000 -0.032 0.000 1.045 47 F HN -0.074 nan 8.300 nan 0.000 0.516 48 S N 0.014 115.784 115.700 0.118 0.000 2.478 48 S HA 0.002 4.472 4.470 -0.000 0.000 0.222 48 S C 1.858 176.383 174.600 -0.124 0.000 1.008 48 S CA 0.107 58.310 58.200 0.005 0.000 0.928 48 S CB -0.130 63.186 63.200 0.194 0.000 0.781 48 S HN 0.341 nan 8.310 nan 0.000 0.518 49 R N 1.763 122.265 120.500 0.002 0.000 2.136 49 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 49 R C -0.517 175.695 176.300 -0.146 0.000 1.131 49 R CA 2.051 58.140 56.100 -0.019 0.000 0.937 49 R CB -1.987 28.412 30.300 0.165 0.000 0.863 49 R HN 0.397 nan 8.270 nan 0.000 0.435 50 P HA -0.138 nan 4.420 nan 0.000 0.216 50 P C 1.285 178.482 177.300 -0.170 0.000 1.153 50 P CA 1.404 64.426 63.100 -0.130 0.000 0.848 50 P CB -0.074 31.550 31.700 -0.127 0.000 0.787 51 I N -0.017 120.416 120.570 -0.229 0.000 2.163 51 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 51 I C 2.755 178.752 176.117 -0.201 0.000 1.085 51 I CA 1.408 62.578 61.300 -0.216 0.000 1.347 51 I CB -1.071 36.777 38.000 -0.252 0.000 1.044 51 I HN -0.155 nan 8.210 nan 0.000 0.408 52 I N 0.103 120.509 120.570 -0.273 0.000 2.113 52 I HA -0.328 3.842 4.170 -0.000 0.000 0.238 52 I C 2.273 178.256 176.117 -0.223 0.000 1.070 52 I CA 1.852 62.966 61.300 -0.311 0.000 1.332 52 I CB -0.688 36.949 38.000 -0.605 0.000 1.044 52 I HN 0.280 nan 8.210 nan 0.000 0.402 53 N N 1.065 119.635 118.700 -0.216 0.000 2.334 53 N HA -0.245 4.495 4.740 -0.000 0.000 0.187 53 N C 1.656 177.133 175.510 -0.056 0.000 1.016 53 N CA 1.429 54.417 53.050 -0.103 0.000 0.879 53 N CB -0.080 38.369 38.487 -0.063 0.000 0.965 53 N HN 0.264 nan 8.380 nan 0.000 0.438 54 K N -0.298 120.059 120.400 -0.072 0.000 2.005 54 K HA 0.028 4.348 4.320 -0.000 0.000 0.206 54 K C 1.685 178.285 176.600 -0.001 0.000 1.044 54 K CA 0.828 57.093 56.287 -0.037 0.000 0.942 54 K CB -0.025 32.443 32.500 -0.055 0.000 0.727 54 K HN 0.039 nan 8.250 nan 0.000 0.439 55 I N 1.800 122.357 120.570 -0.021 0.000 2.208 55 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 55 I C 2.518 178.688 176.117 0.088 0.000 1.097 55 I CA 1.563 62.876 61.300 0.021 0.000 1.363 55 I CB -1.575 36.384 38.000 -0.069 0.000 1.051 55 I HN 0.260 nan 8.210 nan 0.000 0.413 56 A N 0.751 123.593 122.820 0.037 0.000 1.902 56 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 56 A C 2.493 180.191 177.584 0.191 0.000 1.181 56 A CA 2.388 54.497 52.037 0.119 0.000 0.623 56 A CB -1.006 18.010 19.000 0.026 0.000 0.818 56 A HN 0.496 nan 8.150 nan 0.000 0.443 57 E N 0.328 120.588 120.200 0.099 0.000 2.072 57 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 57 E C 1.978 178.624 176.600 0.077 0.000 0.985 57 E CA 1.982 58.422 56.400 0.068 0.000 0.801 57 E CB -0.621 29.096 29.700 0.030 0.000 0.750 57 E HN 0.611 nan 8.360 nan 0.000 0.452 58 K N 0.253 120.721 120.400 0.113 0.000 2.152 58 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 58 K C 1.016 177.652 176.600 0.060 0.000 1.048 58 K CA 1.510 57.854 56.287 0.095 0.000 0.933 58 K CB -0.368 32.225 32.500 0.155 0.000 0.721 58 K HN 0.679 nan 8.250 nan 0.000 0.447 59 H N -0.713 118.394 119.070 0.061 0.000 2.539 59 H HA 0.206 4.762 4.556 -0.000 0.000 0.293 59 H C 0.131 175.395 175.328 -0.107 0.000 1.156 59 H CA -0.049 56.028 56.048 0.048 0.000 1.012 59 H CB -0.078 29.817 29.762 0.222 0.000 1.600 59 H HN 0.401 nan 8.280 nan 0.000 0.538 60 G N 1.372 110.145 108.800 -0.044 0.000 2.441 60 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.298 60 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.298 60 G C -0.481 174.262 174.900 -0.261 0.000 0.949 60 G CA 0.542 45.549 45.100 -0.154 0.000 1.072 60 G HN 0.499 nan 8.290 nan 0.000 0.512 61 Y N -1.468 118.803 120.300 -0.048 0.000 2.468 61 Y HA 0.638 5.188 4.550 -0.000 0.000 0.342 61 Y C 0.873 176.695 175.900 -0.129 0.000 1.021 61 Y CA -1.239 56.800 58.100 -0.102 0.000 1.079 61 Y CB 1.592 40.019 38.460 -0.054 0.000 1.226 61 Y HN 0.116 nan 8.280 nan 0.000 0.460 62 I N 3.560 124.107 120.570 -0.039 0.000 2.377 62 I HA 0.347 4.517 4.170 -0.000 0.000 0.293 62 I C -0.955 175.215 176.117 0.088 0.000 0.987 62 I CA -0.923 60.329 61.300 -0.081 0.000 1.185 62 I CB 1.301 39.084 38.000 -0.361 0.000 1.341 62 I HN 0.198 nan 8.210 nan 0.000 0.455 63 V N 5.907 125.905 119.914 0.140 0.000 2.427 63 V HA 0.359 4.479 4.120 -0.000 0.000 0.286 63 V C -0.109 176.135 176.094 0.249 0.000 1.034 63 V CA -0.571 61.848 62.300 0.198 0.000 0.893 63 V CB 1.423 33.336 31.823 0.151 0.000 0.982 63 V HN 0.694 nan 8.190 nan 0.000 0.452 64 E N 3.267 123.630 120.200 0.272 0.000 2.255 64 E HA 0.381 4.731 4.350 -0.000 0.000 0.256 64 E C -0.932 175.747 176.600 0.133 0.000 0.887 64 E CA -0.467 56.062 56.400 0.216 0.000 0.782 64 E CB 2.158 32.014 29.700 0.260 0.000 1.214 64 E HN 0.729 nan 8.360 nan 0.000 0.417 65 E N 2.677 122.916 120.200 0.066 0.000 2.318 65 E HA 0.278 4.628 4.350 -0.000 0.000 0.265 65 E C -2.280 174.282 176.600 -0.065 0.000 1.069 65 E CA -1.949 54.411 56.400 -0.067 0.000 0.893 65 E CB 0.541 30.181 29.700 -0.099 0.000 1.076 65 E HN 0.183 nan 8.360 nan 0.000 0.414 66 P HA -0.032 nan 4.420 nan 0.000 0.267 66 P C 0.089 177.334 177.300 -0.091 0.000 1.200 66 P CA 0.351 63.404 63.100 -0.078 0.000 0.772 66 P CB 0.597 32.269 31.700 -0.046 0.000 0.855 67 K N 0.758 121.085 120.400 -0.121 0.000 2.078 67 K HA 0.196 4.516 4.320 -0.000 0.000 0.203 67 K C 1.399 177.917 176.600 -0.136 0.000 1.043 67 K CA 1.638 57.856 56.287 -0.113 0.000 0.960 67 K CB -1.361 31.067 32.500 -0.120 0.000 0.761 67 K HN 0.676 nan 8.250 nan 0.000 0.448 68 Q N 1.689 121.354 119.800 -0.225 0.000 2.256 68 Q HA 0.476 4.816 4.340 -0.000 0.000 0.254 68 Q C 0.089 175.973 176.000 -0.194 0.000 0.916 68 Q CA -0.611 55.040 55.803 -0.253 0.000 0.932 68 Q CB 0.021 28.506 28.738 -0.422 0.000 1.207 68 Q HN 0.723 nan 8.270 nan 0.000 0.426 69 Q N 1.256 121.003 119.800 -0.088 0.000 2.614 69 Q HA 0.070 4.410 4.340 -0.000 0.000 0.244 69 Q C -0.064 175.979 176.000 0.071 0.000 1.097 69 Q CA 0.472 56.267 55.803 -0.014 0.000 0.986 69 Q CB 0.409 29.142 28.738 -0.008 0.000 1.308 69 Q HN 0.954 nan 8.270 nan 0.000 0.546 70 N N -0.073 118.690 118.700 0.104 0.000 2.741 70 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 70 N C -1.435 174.239 175.510 0.273 0.000 1.115 70 N CA 0.971 54.117 53.050 0.159 0.000 0.724 70 N CB -1.302 37.268 38.487 0.138 0.000 1.090 70 N HN 0.471 nan 8.380 nan 0.000 0.558 71 H N -0.801 118.293 119.070 0.039 0.000 2.524 71 H HA 0.465 5.021 4.556 0.000 0.000 0.353 71 H C -0.579 174.795 175.328 0.076 0.000 1.136 71 H CA -0.493 55.591 56.048 0.060 0.000 1.193 71 H CB 0.843 30.610 29.762 0.009 0.000 1.558 71 H HN 0.178 nan 8.280 nan 0.000 0.515 72 Y N 5.321 125.604 120.300 -0.027 0.000 2.352 72 Y HA 0.439 4.989 4.550 0.000 0.000 0.326 72 Y C -2.673 173.130 175.900 -0.162 0.000 1.166 72 Y CA -2.093 55.942 58.100 -0.108 0.000 1.182 72 Y CB 1.348 39.698 38.460 -0.183 0.000 1.216 72 Y HN 0.492 nan 8.280 nan 0.000 0.474 73 P HA 0.212 nan 4.420 nan 0.000 0.346 73 P C -0.570 176.450 177.300 -0.466 0.000 1.263 73 P CA -0.020 62.406 63.100 -1.124 0.000 0.777 73 P CB 1.804 32.565 31.700 -1.565 0.000 1.541 74 D N -1.399 118.748 120.400 -0.422 0.000 2.183 74 D HA 0.086 4.726 4.640 -0.000 0.000 0.205 74 D C 0.059 175.832 176.300 -0.879 0.000 0.962 74 D CA 1.610 55.260 54.000 -0.583 0.000 0.849 74 D CB -0.030 40.434 40.800 -0.559 0.000 0.978 74 D HN 0.244 nan 8.370 nan 0.000 0.488 75 F N -0.121 119.768 119.950 -0.101 0.000 2.569 75 F HA 0.307 4.834 4.527 -0.000 0.000 0.312 75 F C -0.221 175.545 175.800 -0.057 0.000 1.109 75 F CA -0.805 57.164 58.000 -0.051 0.000 0.919 75 F CB 2.234 41.213 39.000 -0.035 0.000 1.211 75 F HN -0.485 nan 8.300 nan 0.000 0.446 76 T N 4.461 119.132 114.554 0.194 0.000 2.833 76 T HA 0.513 4.863 4.350 -0.000 0.000 0.297 76 T C -0.900 173.896 174.700 0.161 0.000 1.015 76 T CA -0.416 61.788 62.100 0.173 0.000 0.963 76 T CB 0.716 69.730 68.868 0.242 0.000 0.955 76 T HN 0.156 nan 8.240 nan 0.000 0.449 77 L N 5.446 126.685 121.223 0.027 0.000 2.262 77 L HA 0.542 4.882 4.340 -0.000 0.000 0.288 77 L C -0.570 176.332 176.870 0.053 0.000 1.035 77 L CA -0.700 54.127 54.840 -0.022 0.000 0.820 77 L CB -0.184 41.664 42.059 -0.351 0.000 1.204 77 L HN 0.655 nan 8.230 nan 0.000 0.424 78 Y N 1.445 121.735 120.300 -0.015 0.000 2.553 78 Y HA 0.753 5.303 4.550 -0.000 0.000 0.347 78 Y C -0.768 175.179 175.900 0.077 0.000 1.019 78 Y CA -1.687 56.398 58.100 -0.026 0.000 1.032 78 Y CB 1.306 39.623 38.460 -0.238 0.000 1.284 78 Y HN 0.364 nan 8.280 nan 0.000 0.466 79 K N 3.141 123.438 120.400 -0.171 0.000 2.118 79 K HA 0.379 4.699 4.320 -0.000 0.000 0.254 79 K C -2.195 174.222 176.600 -0.305 0.000 0.961 79 K CA -1.982 54.114 56.287 -0.318 0.000 0.876 79 K CB 1.665 34.006 32.500 -0.265 0.000 1.077 79 K HN 0.390 nan 8.250 nan 0.000 0.440 80 P HA -0.218 nan 4.420 nan 0.000 0.216 80 P C 0.729 177.983 177.300 -0.077 0.000 1.153 80 P CA 1.416 64.420 63.100 -0.160 0.000 0.858 80 P CB 0.244 31.860 31.700 -0.140 0.000 0.789 81 S N -2.013 113.632 115.700 -0.091 0.000 2.558 81 S HA 0.075 4.545 4.470 -0.000 0.000 0.217 81 S C 0.745 175.318 174.600 -0.046 0.000 0.975 81 S CA 0.201 58.365 58.200 -0.060 0.000 0.912 81 S CB -0.481 62.678 63.200 -0.068 0.000 0.776 81 S HN 0.199 nan 8.310 nan 0.000 0.526 82 E N 2.172 122.344 120.200 -0.047 0.000 3.786 82 E HA 0.184 4.534 4.350 -0.000 0.000 0.215 82 E C -2.397 174.197 176.600 -0.009 0.000 1.188 82 E CA -1.672 54.710 56.400 -0.030 0.000 1.248 82 E CB 0.987 30.667 29.700 -0.033 0.000 1.260 82 E HN 0.338 nan 8.360 nan 0.000 0.426 83 P HA -0.100 nan 4.420 nan 0.000 0.259 83 P C -0.009 177.225 177.300 -0.110 0.000 1.307 83 P CA 0.677 63.766 63.100 -0.018 0.000 0.768 83 P CB 0.103 31.798 31.700 -0.008 0.000 1.199 84 N N -0.804 117.843 118.700 -0.088 0.000 2.460 84 N HA 0.013 4.753 4.740 -0.000 0.000 0.193 84 N C 0.811 176.246 175.510 -0.125 0.000 1.080 84 N CA 0.123 53.113 53.050 -0.100 0.000 0.869 84 N CB -0.107 38.347 38.487 -0.055 0.000 1.201 84 N HN 0.028 nan 8.380 nan 0.000 0.457 85 K N 2.051 122.389 120.400 -0.103 0.000 2.385 85 K HA 0.309 4.629 4.320 -0.000 0.000 0.229 85 K C -0.276 176.237 176.600 -0.146 0.000 1.089 85 K CA -0.524 55.701 56.287 -0.104 0.000 1.060 85 K CB -0.167 32.309 32.500 -0.040 0.000 1.698 85 K HN 0.160 nan 8.250 nan 0.000 0.469 86 K N 1.156 121.374 120.400 -0.304 0.000 2.172 86 K HA 0.504 4.824 4.320 -0.000 0.000 0.276 86 K C -0.429 175.981 176.600 -0.316 0.000 1.013 86 K CA -0.527 55.512 56.287 -0.414 0.000 0.913 86 K CB 1.371 33.323 32.500 -0.913 0.000 1.055 86 K HN 0.510 nan 8.250 nan 0.000 0.461 87 I N 1.947 122.358 120.570 -0.265 0.000 2.385 87 I HA 0.303 4.473 4.170 -0.000 0.000 0.294 87 I C -0.093 175.905 176.117 -0.197 0.000 0.988 87 I CA -0.602 60.463 61.300 -0.391 0.000 1.265 87 I CB 1.751 39.310 38.000 -0.734 0.000 1.388 87 I HN 0.585 nan 8.210 nan 0.000 0.480 88 A N 7.574 130.204 122.820 -0.317 0.000 2.342 88 A HA 0.861 5.181 4.320 -0.000 0.000 0.323 88 A C -0.735 176.729 177.584 -0.200 0.000 1.125 88 A CA -0.477 51.396 52.037 -0.274 0.000 0.785 88 A CB 0.850 19.498 19.000 -0.587 0.000 1.221 88 A HN 0.661 nan 8.150 nan 0.000 0.463 89 I N 1.737 122.267 120.570 -0.067 0.000 2.447 89 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 89 I C -1.250 174.932 176.117 0.108 0.000 1.023 89 I CA -0.393 60.969 61.300 0.105 0.000 1.083 89 I CB 2.252 40.369 38.000 0.194 0.000 1.245 89 I HN 0.665 nan 8.210 nan 0.000 0.434 90 D N 6.074 126.553 120.400 0.132 0.000 2.498 90 D HA 0.499 5.139 4.640 -0.000 0.000 0.247 90 D C -0.889 175.510 176.300 0.164 0.000 1.070 90 D CA -0.388 53.691 54.000 0.130 0.000 0.842 90 D CB 1.781 42.709 40.800 0.214 0.000 1.361 90 D HN 0.139 nan 8.370 nan 0.000 0.484 91 I N 3.519 124.201 120.570 0.186 0.000 2.304 91 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 91 I C 0.034 176.278 176.117 0.212 0.000 1.018 91 I CA -0.704 60.725 61.300 0.215 0.000 1.260 91 I CB 0.521 38.697 38.000 0.293 0.000 1.390 91 I HN 0.160 nan 8.210 nan 0.000 0.475 92 K N 3.806 124.318 120.400 0.186 0.000 2.259 92 K HA 0.662 4.982 4.320 -0.000 0.000 0.252 92 K C -0.188 176.680 176.600 0.447 0.000 0.936 92 K CA -0.580 55.876 56.287 0.281 0.000 0.810 92 K CB 2.786 35.416 32.500 0.217 0.000 1.143 92 K HN 0.650 nan 8.250 nan 0.000 0.427 93 T N -0.372 114.487 114.554 0.510 0.000 2.952 93 T HA 0.489 4.839 4.350 -0.000 0.000 0.305 93 T C -1.180 173.729 174.700 0.348 0.000 1.064 93 T CA -0.355 62.061 62.100 0.527 0.000 1.008 93 T CB 1.587 70.808 68.868 0.588 0.000 1.078 93 T HN 0.523 nan 8.240 nan 0.000 0.459 94 T N 2.492 117.132 114.554 0.144 0.000 2.883 94 T HA 0.723 5.073 4.350 -0.000 0.000 0.296 94 T C -1.563 173.115 174.700 -0.037 0.000 1.117 94 T CA -0.584 61.485 62.100 -0.051 0.000 1.006 94 T CB 1.084 69.620 68.868 -0.553 0.000 1.191 94 T HN 0.686 nan 8.240 nan 0.000 0.508 95 Y N -0.047 120.075 120.300 -0.297 0.000 2.631 95 Y HA 0.849 5.399 4.550 0.000 0.000 0.328 95 Y C -0.300 175.357 175.900 -0.404 0.000 1.118 95 Y CA -0.959 56.746 58.100 -0.658 0.000 1.206 95 Y CB 1.570 39.624 38.460 -0.675 0.000 1.337 95 Y HN 0.597 nan 8.280 nan 0.000 0.515 96 T N 0.968 115.227 114.554 -0.491 0.000 3.032 96 T HA 0.291 4.641 4.350 -0.000 0.000 0.312 96 T C -0.262 174.366 174.700 -0.121 0.000 1.078 96 T CA -0.604 61.246 62.100 -0.417 0.000 1.028 96 T CB 0.936 69.656 68.868 -0.246 0.000 1.091 96 T HN 0.931 nan 8.240 nan 0.000 0.457 97 N N 1.837 120.485 118.700 -0.087 0.000 2.216 97 N HA 0.116 4.856 4.740 -0.000 0.000 0.183 97 N C 1.051 176.571 175.510 0.018 0.000 1.017 97 N CA 0.920 54.004 53.050 0.056 0.000 0.861 97 N CB 0.051 38.577 38.487 0.064 0.000 0.986 97 N HN 0.727 nan 8.380 nan 0.000 0.428 98 K N 0.642 121.032 120.400 -0.018 0.000 2.400 98 K HA 0.692 5.012 4.320 -0.000 0.000 0.249 98 K C -0.320 176.272 176.600 -0.013 0.000 1.069 98 K CA -0.030 56.254 56.287 -0.006 0.000 0.965 98 K CB -0.599 31.899 32.500 -0.002 0.000 1.365 98 K HN 0.184 nan 8.250 nan 0.000 0.539 99 E N 0.801 120.999 120.200 -0.004 0.000 2.214 99 E HA 0.488 4.838 4.350 -0.000 0.000 0.274 99 E C -0.051 176.552 176.600 0.005 0.000 0.977 99 E CA -0.334 56.062 56.400 -0.006 0.000 0.827 99 E CB 0.149 29.845 29.700 -0.007 0.000 1.130 99 E HN 1.084 nan 8.360 nan 0.000 0.394 100 N N 0.450 119.156 118.700 0.009 0.000 2.666 100 N HA -0.271 4.469 4.740 -0.000 0.000 0.274 100 N C -0.051 175.531 175.510 0.120 0.000 1.043 100 N CA 1.267 54.344 53.050 0.046 0.000 0.782 100 N CB -1.311 37.168 38.487 -0.014 0.000 0.912 100 N HN 0.923 nan 8.380 nan 0.000 0.556 101 E N -1.173 119.130 120.200 0.172 0.000 2.393 101 E HA 0.401 4.751 4.350 -0.000 0.000 0.265 101 E C -0.888 175.800 176.600 0.147 0.000 0.941 101 E CA -1.432 55.099 56.400 0.217 0.000 0.801 101 E CB 1.312 31.051 29.700 0.066 0.000 1.313 101 E HN 0.114 nan 8.360 nan 0.000 0.435 102 K N 1.489 121.863 120.400 -0.044 0.000 2.430 102 K HA 0.137 4.457 4.320 -0.000 0.000 0.280 102 K C 0.115 176.670 176.600 -0.075 0.000 1.063 102 K CA 0.343 56.532 56.287 -0.164 0.000 1.071 102 K CB -0.265 32.130 32.500 -0.176 0.000 0.899 102 K HN 0.406 nan 8.250 nan 0.000 0.473 103 I N -0.815 119.754 120.570 -0.001 0.000 3.023 103 I HA 0.599 4.769 4.170 -0.000 0.000 0.312 103 I C -0.798 175.352 176.117 0.054 0.000 1.056 103 I CA -1.034 60.221 61.300 -0.075 0.000 1.033 103 I CB 2.051 39.956 38.000 -0.159 0.000 1.233 103 I HN 0.386 nan 8.210 nan 0.000 0.462 104 K N 2.270 122.601 120.400 -0.115 0.000 2.557 104 K HA 0.493 4.813 4.320 -0.000 0.000 0.257 104 K C -2.196 174.367 176.600 -0.061 0.000 0.933 104 K CA -0.497 55.855 56.287 0.109 0.000 0.820 104 K CB 1.834 34.375 32.500 0.067 0.000 1.330 104 K HN 0.591 nan 8.250 nan 0.000 0.432 105 F N 0.570 120.622 119.950 0.170 0.000 2.509 105 F HA 0.431 4.958 4.527 -0.000 0.000 0.334 105 F C 0.675 176.558 175.800 0.139 0.000 1.060 105 F CA -0.637 57.443 58.000 0.133 0.000 0.997 105 F CB 1.864 40.944 39.000 0.134 0.000 1.271 105 F HN 0.420 nan 8.300 nan 0.000 0.488 106 T N -0.222 114.530 114.554 0.329 0.000 2.767 106 T HA 0.560 4.910 4.350 -0.000 0.000 0.284 106 T C -0.133 174.684 174.700 0.194 0.000 0.973 106 T CA -0.668 61.552 62.100 0.200 0.000 0.996 106 T CB 0.656 69.611 68.868 0.145 0.000 0.927 106 T HN 0.546 nan 8.240 nan 0.000 0.456 107 L N 2.348 123.641 121.223 0.117 0.000 2.928 107 L HA 0.536 4.876 4.340 -0.000 0.000 0.246 107 L C 1.184 178.090 176.870 0.060 0.000 1.239 107 L CA -0.521 54.381 54.840 0.103 0.000 1.035 107 L CB -0.705 41.399 42.059 0.074 0.000 1.360 107 L HN 1.208 nan 8.230 nan 0.000 0.529 108 G N -0.369 108.452 108.800 0.035 0.000 2.675 108 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.686 108 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.686 108 G C 0.062 174.867 174.900 -0.159 0.000 1.215 108 G CA -0.754 44.333 45.100 -0.021 0.000 0.777 108 G HN 0.365 nan 8.290 nan 0.000 0.638 109 G N -0.543 108.113 108.800 -0.241 0.000 2.690 109 G HA2 0.537 4.497 3.960 -0.000 0.000 0.239 109 G HA3 0.537 4.497 3.960 -0.000 0.000 0.239 109 G C 0.587 175.196 174.900 -0.485 0.000 1.233 109 G CA 0.683 45.541 45.100 -0.403 0.000 0.847 109 G HN 1.916 nan 8.290 nan 0.000 0.588 110 Y N -2.637 117.459 120.300 -0.340 0.000 2.588 110 Y HA 0.350 4.900 4.550 0.000 0.000 0.247 110 Y C 1.612 177.348 175.900 -0.274 0.000 1.157 110 Y CA 0.079 57.976 58.100 -0.339 0.000 1.215 110 Y CB -0.220 38.143 38.460 -0.162 0.000 1.245 110 Y HN 0.452 nan 8.280 nan 0.000 0.534 111 T N -2.934 111.341 114.554 -0.465 0.000 3.084 111 T HA 0.294 4.644 4.350 -0.000 0.000 0.270 111 T C 0.842 175.346 174.700 -0.326 0.000 1.008 111 T CA 0.343 62.261 62.100 -0.302 0.000 0.900 111 T CB -0.261 68.436 68.868 -0.284 0.000 1.084 111 T HN 0.340 nan 8.240 nan 0.000 0.538 112 S N 1.780 117.185 115.700 -0.491 0.000 4.041 112 S HA 0.337 4.807 4.470 -0.000 0.000 0.194 112 S C 1.411 175.730 174.600 -0.467 0.000 0.942 112 S CA -0.062 57.872 58.200 -0.444 0.000 1.642 112 S CB -0.998 61.930 63.200 -0.454 0.000 0.665 112 S HN 0.304 nan 8.310 nan 0.000 0.698 113 F N 2.358 122.140 119.950 -0.281 0.000 2.192 113 F HA -0.031 4.496 4.527 -0.000 0.000 0.301 113 F C 2.157 177.584 175.800 -0.622 0.000 1.079 113 F CA 0.957 58.759 58.000 -0.331 0.000 1.303 113 F CB -1.323 37.531 39.000 -0.244 0.000 1.024 113 F HN 0.422 nan 8.300 nan 0.000 0.494 114 I N -1.059 118.947 120.570 -0.940 0.000 2.756 114 I HA -0.022 4.148 4.170 -0.000 0.000 0.262 114 I C 2.069 177.909 176.117 -0.461 0.000 1.225 114 I CA 1.170 61.958 61.300 -0.854 0.000 1.472 114 I CB -0.343 37.253 38.000 -0.673 0.000 1.094 114 I HN 0.105 nan 8.210 nan 0.000 0.454 115 R N 0.367 120.657 120.500 -0.351 0.000 2.287 115 R HA 0.235 4.575 4.340 -0.000 0.000 0.197 115 R C 0.241 176.469 176.300 -0.121 0.000 0.900 115 R CA -0.001 55.986 56.100 -0.189 0.000 1.052 115 R CB 0.186 30.397 30.300 -0.149 0.000 1.117 115 R HN 0.282 nan 8.270 nan 0.000 0.568 116 N N 1.172 119.799 118.700 -0.122 0.000 2.573 116 N HA 0.006 4.746 4.740 -0.000 0.000 0.262 116 N C -0.055 175.462 175.510 0.012 0.000 1.029 116 N CA -0.044 52.981 53.050 -0.042 0.000 0.882 116 N CB 1.142 39.605 38.487 -0.040 0.000 1.204 116 N HN -0.091 nan 8.380 nan 0.000 0.519 117 N N 2.179 120.916 118.700 0.063 0.000 2.202 117 N HA -0.239 4.501 4.740 -0.000 0.000 0.197 117 N C 0.661 176.292 175.510 0.202 0.000 0.995 117 N CA 2.708 55.859 53.050 0.168 0.000 0.894 117 N CB 0.161 38.748 38.487 0.167 0.000 1.010 117 N HN 0.640 nan 8.380 nan 0.000 0.453 118 T N -4.204 110.430 114.554 0.133 0.000 3.288 118 T HA 0.195 4.545 4.350 -0.000 0.000 0.293 118 T C 0.063 174.813 174.700 0.083 0.000 1.008 118 T CA -0.645 61.533 62.100 0.131 0.000 0.929 118 T CB 0.048 68.981 68.868 0.108 0.000 1.152 118 T HN 0.095 nan 8.240 nan 0.000 0.517 119 K N 2.188 122.627 120.400 0.066 0.000 2.284 119 K HA 0.255 4.575 4.320 -0.000 0.000 0.287 119 K C -0.517 176.081 176.600 -0.002 0.000 1.081 119 K CA -0.170 56.123 56.287 0.010 0.000 0.910 119 K CB -0.060 32.425 32.500 -0.026 0.000 1.088 119 K HN 0.209 nan 8.250 nan 0.000 0.478 120 N N 2.312 120.911 118.700 -0.168 0.000 2.756 120 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 120 N C -1.270 174.044 175.510 -0.328 0.000 1.062 120 N CA 0.911 53.708 53.050 -0.422 0.000 0.696 120 N CB -1.011 37.401 38.487 -0.125 0.000 0.946 120 N HN 0.626 nan 8.380 nan 0.000 0.548 121 I N -1.462 118.920 120.570 -0.312 0.000 2.722 121 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 121 I C 1.021 177.206 176.117 0.114 0.000 1.267 121 I CA -0.956 60.328 61.300 -0.027 0.000 1.036 121 I CB 1.433 39.466 38.000 0.055 0.000 1.281 121 I HN -0.155 nan 8.210 nan 0.000 0.423 122 V N 6.304 126.304 119.914 0.143 0.000 2.252 122 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 122 V C 0.124 176.133 176.094 -0.142 0.000 1.056 122 V CA 1.829 64.144 62.300 0.024 0.000 1.022 122 V CB -0.754 31.067 31.823 -0.004 0.000 0.641 122 V HN 0.616 nan 8.190 nan 0.000 0.445 123 Y N -1.613 118.808 120.300 0.202 0.000 2.485 123 Y HA 0.504 5.054 4.550 -0.000 0.000 0.345 123 Y C -2.387 173.676 175.900 0.272 0.000 0.998 123 Y CA -3.192 54.992 58.100 0.140 0.000 1.059 123 Y CB 1.081 39.496 38.460 -0.076 0.000 1.234 123 Y HN -0.016 nan 8.280 nan 0.000 0.461 124 P HA -0.112 nan 4.420 nan 0.000 0.260 124 P C 0.643 178.203 177.300 0.434 0.000 1.172 124 P CA 0.585 63.873 63.100 0.315 0.000 0.760 124 P CB 0.226 32.049 31.700 0.206 0.000 0.773 125 F N 4.837 124.974 119.950 0.311 0.000 2.085 125 F HA -0.320 4.207 4.527 -0.000 0.000 0.299 125 F C 1.470 177.495 175.800 0.374 0.000 1.096 125 F CA 2.530 60.749 58.000 0.366 0.000 1.227 125 F CB -0.709 38.456 39.000 0.275 0.000 0.983 125 F HN 0.365 nan 8.300 nan 0.000 0.482 126 D N -0.854 119.692 120.400 0.242 0.000 2.311 126 D HA -0.218 4.422 4.640 -0.000 0.000 0.212 126 D C 1.633 177.939 176.300 0.010 0.000 0.972 126 D CA 1.160 55.213 54.000 0.088 0.000 0.887 126 D CB -0.914 39.958 40.800 0.120 0.000 0.915 126 D HN 0.492 nan 8.370 nan 0.000 0.497 127 Q N -1.043 118.758 119.800 0.002 0.000 2.444 127 Q HA 0.056 4.396 4.340 -0.000 0.000 0.206 127 Q C -0.485 175.315 176.000 -0.333 0.000 0.948 127 Q CA 0.158 55.859 55.803 -0.171 0.000 0.946 127 Q CB 0.166 28.756 28.738 -0.247 0.000 1.027 127 Q HN 0.431 nan 8.270 nan 0.000 0.513 128 Y N -0.162 120.020 120.300 -0.196 0.000 2.341 128 Y HA 0.188 4.738 4.550 -0.000 0.000 0.337 128 Y C 1.063 176.815 175.900 -0.247 0.000 1.014 128 Y CA -0.793 57.136 58.100 -0.284 0.000 1.111 128 Y CB 0.954 39.166 38.460 -0.412 0.000 1.194 128 Y HN -0.037 nan 8.280 nan 0.000 0.462 129 I N -0.628 119.895 120.570 -0.078 0.000 3.526 129 I HA 0.563 4.733 4.170 -0.000 0.000 0.294 129 I C 0.692 176.807 176.117 -0.002 0.000 1.229 129 I CA 0.041 61.322 61.300 -0.032 0.000 1.408 129 I CB 0.349 38.333 38.000 -0.027 0.000 1.127 129 I HN 0.421 nan 8.210 nan 0.000 0.439 130 A N 0.632 123.360 122.820 -0.153 0.000 2.430 130 A HA 0.727 5.047 4.320 -0.000 0.000 0.300 130 A C -1.129 176.186 177.584 -0.448 0.000 1.124 130 A CA -0.385 51.548 52.037 -0.173 0.000 0.766 130 A CB 0.918 19.694 19.000 -0.374 0.000 1.328 130 A HN 0.385 nan 8.150 nan 0.000 0.424 131 H N 0.821 119.889 119.070 -0.003 0.000 2.974 131 H HA 0.174 4.730 4.556 -0.000 0.000 0.285 131 H C -1.630 173.840 175.328 0.235 0.000 1.227 131 H CA -0.350 55.748 56.048 0.082 0.000 1.569 131 H CB 0.469 30.366 29.762 0.225 0.000 1.648 131 H HN 0.665 nan 8.280 nan 0.000 0.521 132 W N 3.383 124.735 121.300 0.087 0.000 2.365 132 W HA 0.317 4.977 4.660 -0.000 0.000 0.316 132 W C 0.146 176.686 176.519 0.035 0.000 1.164 132 W CA -0.795 56.569 57.345 0.032 0.000 1.204 132 W CB 0.702 30.143 29.460 -0.032 0.000 1.213 132 W HN 0.335 nan 8.180 nan 0.000 0.539 133 I N 5.247 125.950 120.570 0.222 0.000 2.355 133 I HA 0.269 4.439 4.170 -0.000 0.000 0.288 133 I C -0.064 176.002 176.117 -0.085 0.000 0.999 133 I CA -1.173 60.179 61.300 0.087 0.000 1.163 133 I CB 0.962 38.999 38.000 0.061 0.000 1.316 133 I HN 0.209 nan 8.210 nan 0.000 0.454 134 I N 5.835 126.330 120.570 -0.125 0.000 2.291 134 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 134 I C 0.832 176.632 176.117 -0.529 0.000 1.064 134 I CA -0.151 60.954 61.300 -0.325 0.000 1.269 134 I CB 1.199 39.127 38.000 -0.119 0.000 1.418 134 I HN 0.598 nan 8.210 nan 0.000 0.485 135 G N 5.756 113.776 108.800 -1.300 0.000 2.356 135 G HA2 0.516 4.476 3.960 -0.000 0.000 0.322 135 G HA3 0.516 4.476 3.960 -0.000 0.000 0.322 135 G C -1.420 172.947 174.900 -0.889 0.000 1.125 135 G CA -0.215 44.066 45.100 -1.366 0.000 0.885 135 G HN 0.398 nan 8.290 nan 0.000 0.467 136 Y N 0.751 120.963 120.300 -0.148 0.000 2.364 136 Y HA 0.508 5.058 4.550 0.000 0.000 0.340 136 Y C -0.070 175.866 175.900 0.060 0.000 0.975 136 Y CA -0.618 57.366 58.100 -0.193 0.000 1.089 136 Y CB 2.836 40.900 38.460 -0.660 0.000 1.192 136 Y HN 0.361 nan 8.280 nan 0.000 0.454 137 V N 4.794 124.815 119.914 0.179 0.000 2.483 137 V HA 0.429 4.549 4.120 -0.000 0.000 0.297 137 V C -1.166 174.998 176.094 0.118 0.000 1.027 137 V CA -1.059 61.324 62.300 0.139 0.000 0.855 137 V CB 0.980 32.878 31.823 0.125 0.000 0.995 137 V HN 0.644 nan 8.190 nan 0.000 0.424 138 Y N 1.224 121.547 120.300 0.038 0.000 2.605 138 Y HA 0.854 5.404 4.550 -0.000 0.000 0.343 138 Y C -0.210 175.753 175.900 0.105 0.000 1.036 138 Y CA -1.324 56.807 58.100 0.052 0.000 1.065 138 Y CB 1.550 40.090 38.460 0.133 0.000 1.288 138 Y HN 0.401 nan 8.280 nan 0.000 0.481 139 T N 3.314 117.921 114.554 0.087 0.000 2.744 139 T HA 0.366 4.716 4.350 -0.000 0.000 0.291 139 T C -0.074 174.729 174.700 0.172 0.000 0.957 139 T CA -0.612 61.508 62.100 0.033 0.000 1.002 139 T CB 0.507 69.410 68.868 0.057 0.000 0.919 139 T HN 0.676 nan 8.240 nan 0.000 0.468 140 R N 2.296 122.861 120.500 0.108 0.000 2.817 140 R HA 0.340 4.680 4.340 -0.000 0.000 0.264 140 R C -0.980 175.410 176.300 0.150 0.000 1.009 140 R CA 0.301 56.513 56.100 0.186 0.000 1.133 140 R CB 0.056 30.425 30.300 0.115 0.000 1.013 140 R HN 0.450 nan 8.270 nan 0.000 0.453 141 V N 2.030 122.021 119.914 0.127 0.000 2.969 141 V HA 0.513 4.633 4.120 -0.000 0.000 0.304 141 V C -0.799 175.317 176.094 0.037 0.000 1.192 141 V CA -0.877 61.465 62.300 0.069 0.000 0.962 141 V CB 2.005 33.859 31.823 0.052 0.000 1.045 141 V HN 1.006 nan 8.190 nan 0.000 0.428 142 A N 1.978 124.810 122.820 0.019 0.000 2.492 142 A HA 0.499 4.819 4.320 -0.000 0.000 0.254 142 A C 0.764 178.347 177.584 -0.002 0.000 1.091 142 A CA 0.338 52.380 52.037 0.008 0.000 0.768 142 A CB -0.092 18.912 19.000 0.007 0.000 1.028 142 A HN 1.179 nan 8.150 nan 0.000 0.498 143 T N 1.143 115.695 114.554 -0.004 0.000 2.840 143 T HA 0.496 4.846 4.350 -0.000 0.000 0.276 143 T C 0.713 175.412 174.700 -0.002 0.000 0.912 143 T CA 0.164 62.259 62.100 -0.008 0.000 1.116 143 T CB -0.447 68.416 68.868 -0.007 0.000 0.895 143 T HN 1.106 nan 8.240 nan 0.000 0.570 144 R N 1.611 122.108 120.500 -0.004 0.000 2.784 144 R HA 0.590 4.930 4.340 -0.000 0.000 0.266 144 R C 1.777 178.086 176.300 0.015 0.000 1.044 144 R CA 0.357 56.460 56.100 0.004 0.000 1.151 144 R CB -0.938 29.363 30.300 0.003 0.000 1.037 144 R HN 0.922 nan 8.270 nan 0.000 0.478 145 K N 0.588 120.998 120.400 0.016 0.000 2.281 145 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 145 K C 2.664 179.285 176.600 0.035 0.000 1.046 145 K CA 2.346 58.645 56.287 0.019 0.000 0.938 145 K CB -1.080 31.427 32.500 0.012 0.000 0.737 145 K HN 1.243 nan 8.250 nan 0.000 0.458 146 S N 0.438 116.168 115.700 0.050 0.000 2.474 146 S HA 0.014 4.484 4.470 -0.000 0.000 0.235 146 S C 2.283 176.975 174.600 0.154 0.000 0.997 146 S CA 1.457 59.718 58.200 0.102 0.000 0.949 146 S CB -0.257 63.010 63.200 0.112 0.000 0.766 146 S HN 0.438 nan 8.310 nan 0.000 0.517 147 S N 0.225 115.977 115.700 0.088 0.000 2.561 147 S HA 0.270 4.740 4.470 -0.000 0.000 0.225 147 S C 0.790 175.450 174.600 0.100 0.000 0.977 147 S CA 0.064 58.315 58.200 0.084 0.000 0.926 147 S CB -0.141 63.074 63.200 0.025 0.000 0.769 147 S HN 0.579 nan 8.310 nan 0.000 0.533 148 L N 2.156 123.428 121.223 0.082 0.000 3.073 148 L HA 0.323 4.663 4.340 -0.000 0.000 0.242 148 L C -0.032 176.866 176.870 0.048 0.000 1.317 148 L CA -0.234 54.644 54.840 0.063 0.000 1.081 148 L CB -0.267 41.813 42.059 0.036 0.000 1.456 148 L HN 0.185 nan 8.230 nan 0.000 0.525 149 K N -1.623 118.816 120.400 0.066 0.000 2.532 149 K HA 0.555 4.875 4.320 -0.000 0.000 0.265 149 K C -0.422 176.140 176.600 -0.063 0.000 0.948 149 K CA -0.803 55.452 56.287 -0.052 0.000 0.842 149 K CB 1.486 33.877 32.500 -0.181 0.000 1.392 149 K HN -0.065 nan 8.250 nan 0.000 0.436 150 T N -0.833 113.614 114.554 -0.179 0.000 2.913 150 T HA 0.429 4.779 4.350 -0.000 0.000 0.287 150 T C -0.600 173.923 174.700 -0.295 0.000 1.008 150 T CA -0.199 61.776 62.100 -0.207 0.000 1.067 150 T CB 0.161 68.824 68.868 -0.341 0.000 0.996 150 T HN 0.444 nan 8.240 nan 0.000 0.513 151 Y N -0.031 120.160 120.300 -0.183 0.000 2.602 151 Y HA 0.499 5.049 4.550 0.000 0.000 0.342 151 Y C 0.666 176.497 175.900 -0.115 0.000 1.029 151 Y CA -1.345 56.685 58.100 -0.116 0.000 1.080 151 Y CB 1.905 40.317 38.460 -0.081 0.000 1.284 151 Y HN 0.662 nan 8.280 nan 0.000 0.485 152 N N 0.981 119.731 118.700 0.083 0.000 2.477 152 N HA 0.360 5.100 4.740 -0.000 0.000 0.284 152 N C 0.941 176.480 175.510 0.048 0.000 1.182 152 N CA -0.427 52.640 53.050 0.029 0.000 0.949 152 N CB 1.735 40.225 38.487 0.005 0.000 1.204 152 N HN 0.650 nan 8.380 nan 0.000 0.526 153 I N 0.648 121.234 120.570 0.027 0.000 2.300 153 I HA -0.275 3.895 4.170 -0.000 0.000 0.252 153 I C 1.082 177.215 176.117 0.027 0.000 1.119 153 I CA 1.119 62.434 61.300 0.025 0.000 1.384 153 I CB -0.257 37.754 38.000 0.019 0.000 1.062 153 I HN 0.356 nan 8.210 nan 0.000 0.426 154 N N 1.542 120.259 118.700 0.028 0.000 2.471 154 N HA -0.020 4.720 4.740 -0.000 0.000 0.205 154 N C 0.899 176.433 175.510 0.040 0.000 1.251 154 N CA 1.041 54.107 53.050 0.027 0.000 0.843 154 N CB 0.154 38.653 38.487 0.021 0.000 1.044 154 N HN 0.609 nan 8.380 nan 0.000 0.461 155 E N -0.446 119.786 120.200 0.053 0.000 2.858 155 E HA 0.168 4.518 4.350 -0.000 0.000 0.195 155 E C 1.516 178.123 176.600 0.011 0.000 0.952 155 E CA -0.222 56.222 56.400 0.072 0.000 1.294 155 E CB -0.824 28.985 29.700 0.183 0.000 1.048 155 E HN 0.147 nan 8.360 nan 0.000 0.485 156 L N 0.172 121.388 121.223 -0.011 0.000 2.089 156 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 156 L C 1.595 178.421 176.870 -0.073 0.000 1.079 156 L CA 1.928 56.736 54.840 -0.053 0.000 0.758 156 L CB -0.152 41.896 42.059 -0.018 0.000 0.891 156 L HN 0.304 nan 8.230 nan 0.000 0.433 157 N N -0.875 117.802 118.700 -0.038 0.000 2.449 157 N HA -0.074 4.666 4.740 -0.000 0.000 0.191 157 N C 1.247 176.727 175.510 -0.049 0.000 1.161 157 N CA 0.335 53.363 53.050 -0.036 0.000 0.863 157 N CB 0.166 38.647 38.487 -0.010 0.000 0.980 157 N HN 0.253 nan 8.380 nan 0.000 0.458 158 E N -0.064 120.094 120.200 -0.069 0.000 2.447 158 E HA 0.198 4.548 4.350 -0.000 0.000 0.204 158 E C 0.146 176.631 176.600 -0.191 0.000 0.977 158 E CA -0.068 56.302 56.400 -0.050 0.000 0.950 158 E CB 0.664 30.406 29.700 0.069 0.000 0.975 158 E HN 0.363 nan 8.360 nan 0.000 0.496 159 I N 5.510 125.842 120.570 -0.395 0.000 2.494 159 I HA 0.033 4.203 4.170 -0.000 0.000 0.289 159 I C -1.895 174.024 176.117 -0.330 0.000 1.106 159 I CA -1.361 59.558 61.300 -0.636 0.000 1.369 159 I CB 0.013 37.645 38.000 -0.612 0.000 1.410 159 I HN -0.227 nan 8.210 nan 0.000 0.523 160 P HA 0.094 nan 4.420 nan 0.000 0.268 160 P C -0.886 176.285 177.300 -0.216 0.000 1.205 160 P CA -0.193 62.804 63.100 -0.171 0.000 0.771 160 P CB 0.711 32.352 31.700 -0.097 0.000 0.858 161 K N 3.844 124.085 120.400 -0.265 0.000 2.143 161 K HA 0.268 4.588 4.320 -0.000 0.000 0.272 161 K C -1.373 174.998 176.600 -0.381 0.000 1.001 161 K CA -1.587 54.431 56.287 -0.448 0.000 0.915 161 K CB 0.982 33.063 32.500 -0.697 0.000 1.047 161 K HN 0.372 nan 8.250 nan 0.000 0.458 162 P HA -0.034 nan 4.420 nan 0.000 0.255 162 P C -0.825 176.469 177.300 -0.011 0.000 1.248 162 P CA 0.633 63.645 63.100 -0.148 0.000 0.807 162 P CB 0.204 31.853 31.700 -0.085 0.000 1.150 163 Y N -2.081 118.230 120.300 0.018 0.000 2.773 163 Y HA 0.710 5.260 4.550 0.000 0.000 0.323 163 Y C 0.854 176.793 175.900 0.065 0.000 1.183 163 Y CA -1.199 56.965 58.100 0.107 0.000 1.144 163 Y CB 0.564 39.081 38.460 0.095 0.000 1.340 163 Y HN -0.441 nan 8.280 nan 0.000 0.531 164 K N -0.444 120.222 120.400 0.444 0.000 3.747 164 K HA 0.354 4.674 4.320 -0.000 0.000 0.286 164 K C 0.095 176.809 176.600 0.190 0.000 1.421 164 K CA -0.343 56.093 56.287 0.247 0.000 1.450 164 K CB 0.094 32.672 32.500 0.131 0.000 2.881 164 K HN 0.825 nan 8.250 nan 0.000 0.779 165 G N 2.680 111.536 108.800 0.094 0.000 2.716 165 G HA2 0.306 4.266 3.960 -0.000 0.000 0.296 165 G HA3 0.306 4.266 3.960 -0.000 0.000 0.296 165 G C -0.309 174.568 174.900 -0.038 0.000 0.811 165 G CA -0.132 44.974 45.100 0.010 0.000 1.758 165 G HN 0.018 nan 8.290 nan 0.000 0.512 166 V N 3.240 123.084 119.914 -0.117 0.000 2.455 166 V HA 0.249 4.369 4.120 -0.000 0.000 0.273 166 V C 0.370 176.344 176.094 -0.200 0.000 1.045 166 V CA -0.028 62.130 62.300 -0.237 0.000 0.976 166 V CB 0.801 32.239 31.823 -0.643 0.000 0.993 166 V HN 0.579 nan 8.190 nan 0.000 0.475 167 K N 3.763 124.060 120.400 -0.171 0.000 2.324 167 K HA 0.767 5.087 4.320 -0.000 0.000 0.253 167 K C -1.180 175.393 176.600 -0.045 0.000 0.932 167 K CA -0.631 55.533 56.287 -0.205 0.000 0.799 167 K CB 2.751 34.883 32.500 -0.612 0.000 1.154 167 K HN 0.435 nan 8.250 nan 0.000 0.425 168 V N 4.004 123.954 119.914 0.059 0.000 3.001 168 V HA 0.801 4.921 4.120 -0.000 0.000 0.314 168 V C -1.806 174.412 176.094 0.206 0.000 1.099 168 V CA -0.577 61.620 62.300 -0.171 0.000 0.989 168 V CB 1.475 32.977 31.823 -0.535 0.000 1.040 168 V HN 0.730 nan 8.190 nan 0.000 0.434 169 F N 3.982 123.855 119.950 -0.129 0.000 2.693 169 F HA 0.807 5.334 4.527 0.000 0.000 0.309 169 F C -1.916 173.732 175.800 -0.254 0.000 1.129 169 F CA -1.313 56.609 58.000 -0.131 0.000 0.948 169 F CB 1.480 40.407 39.000 -0.122 0.000 1.315 169 F HN 0.537 nan 8.300 nan 0.000 0.447 170 L N 2.836 124.042 121.223 -0.028 0.000 2.356 170 L HA 0.842 5.182 4.340 -0.000 0.000 0.277 170 L C -1.183 175.658 176.870 -0.049 0.000 0.996 170 L CA -0.281 54.470 54.840 -0.149 0.000 0.822 170 L CB 1.647 43.513 42.059 -0.321 0.000 1.256 170 L HN 0.908 nan 8.230 nan 0.000 0.413 171 Q N 2.217 122.012 119.800 -0.009 0.000 2.472 171 Q HA 0.394 4.734 4.340 -0.000 0.000 0.281 171 Q C -1.741 174.246 176.000 -0.021 0.000 0.997 171 Q CA -0.493 55.280 55.803 -0.049 0.000 0.828 171 Q CB 1.999 30.752 28.738 0.025 0.000 1.443 171 Q HN 0.725 nan 8.270 nan 0.000 0.390 172 D N 1.790 122.130 120.400 -0.099 0.000 2.423 172 D HA -0.001 4.639 4.640 -0.000 0.000 0.238 172 D C 0.469 176.699 176.300 -0.116 0.000 1.142 172 D CA 0.131 54.118 54.000 -0.022 0.000 0.884 172 D CB 1.084 41.757 40.800 -0.212 0.000 1.199 172 D HN 0.519 nan 8.370 nan 0.000 0.438 173 K N 2.596 123.011 120.400 0.025 0.000 2.057 173 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 173 K C 2.166 178.545 176.600 -0.367 0.000 1.050 173 K CA 0.924 57.169 56.287 -0.070 0.000 0.935 173 K CB -0.071 32.469 32.500 0.067 0.000 0.715 173 K HN 0.673 nan 8.250 nan 0.000 0.439 174 W N 0.483 121.480 121.300 -0.505 0.000 2.425 174 W HA -0.075 4.585 4.660 0.000 0.000 0.277 174 W C 1.212 177.591 176.519 -0.233 0.000 1.231 174 W CA 0.271 57.146 57.345 -0.783 0.000 1.248 174 W CB -0.769 28.474 29.460 -0.361 0.000 1.117 174 W HN -0.179 nan 8.180 nan 0.000 0.568 175 V N 3.136 122.479 119.914 -0.952 0.000 2.515 175 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 175 V C 2.177 178.047 176.094 -0.372 0.000 1.058 175 V CA 2.218 63.988 62.300 -0.884 0.000 1.064 175 V CB -0.629 30.582 31.823 -1.020 0.000 0.675 175 V HN 0.341 nan 8.190 nan 0.000 0.461 176 I N -1.979 118.434 120.570 -0.263 0.000 3.974 176 I HA 0.591 4.761 4.170 -0.000 0.000 0.334 176 I C 0.746 176.852 176.117 -0.018 0.000 1.437 176 I CA -0.299 60.900 61.300 -0.169 0.000 1.113 176 I CB -0.050 37.924 38.000 -0.043 0.000 1.063 176 I HN 0.039 nan 8.210 nan 0.000 0.400 177 A N 1.245 124.095 122.820 0.051 0.000 2.322 177 A HA 0.779 5.099 4.320 -0.000 0.000 0.269 177 A C 0.561 178.377 177.584 0.387 0.000 1.094 177 A CA 0.163 52.347 52.037 0.245 0.000 0.807 177 A CB 0.358 19.491 19.000 0.222 0.000 1.047 177 A HN 0.438 nan 8.150 nan 0.000 0.487 178 G N -0.672 108.389 108.800 0.435 0.000 2.702 178 G HA2 0.482 4.442 3.960 -0.000 0.000 0.254 178 G HA3 0.482 4.442 3.960 -0.000 0.000 0.254 178 G C -0.160 175.003 174.900 0.437 0.000 1.380 178 G CA 0.337 45.599 45.100 0.269 0.000 1.042 178 G HN 0.713 nan 8.290 nan 0.000 0.557 179 D N -1.485 118.976 120.400 0.101 0.000 2.469 179 D HA 0.153 4.793 4.640 -0.000 0.000 0.215 179 D C 0.379 176.800 176.300 0.203 0.000 1.154 179 D CA -0.092 53.824 54.000 -0.139 0.000 0.832 179 D CB 0.261 40.751 40.800 -0.517 0.000 1.008 179 D HN 0.132 nan 8.370 nan 0.000 0.506 180 L N 0.900 122.370 121.223 0.412 0.000 2.346 180 L HA 0.667 5.007 4.340 -0.000 0.000 0.274 180 L C 0.167 177.374 176.870 0.561 0.000 1.007 180 L CA -1.266 53.847 54.840 0.454 0.000 0.818 180 L CB 2.030 44.324 42.059 0.392 0.000 1.284 180 L HN -0.049 nan 8.230 nan 0.000 0.424 181 A N 1.585 124.671 122.820 0.443 0.000 2.445 181 A HA 0.408 4.728 4.320 -0.000 0.000 0.242 181 A C 1.035 178.758 177.584 0.232 0.000 1.075 181 A CA 0.391 52.603 52.037 0.292 0.000 0.777 181 A CB 0.524 19.722 19.000 0.330 0.000 1.013 181 A HN 0.958 nan 8.150 nan 0.000 0.493 182 G N -0.271 108.620 108.800 0.153 0.000 2.939 182 G HA2 0.391 4.351 3.960 -0.000 0.000 0.210 182 G HA3 0.391 4.351 3.960 -0.000 0.000 0.210 182 G C 0.441 175.411 174.900 0.117 0.000 1.160 182 G CA 0.955 46.131 45.100 0.127 0.000 0.770 182 G HN 1.661 nan 8.290 nan 0.000 0.543 183 S N -2.615 113.170 115.700 0.142 0.000 2.587 183 S HA 0.641 5.111 4.470 -0.000 0.000 0.269 183 S C 0.508 175.201 174.600 0.155 0.000 1.154 183 S CA 0.204 58.475 58.200 0.119 0.000 0.824 183 S CB 1.208 64.456 63.200 0.080 0.000 1.118 183 S HN 0.365 nan 8.310 nan 0.000 0.462 184 G N 1.697 110.571 108.800 0.123 0.000 2.680 184 G HA2 0.096 4.056 3.960 -0.000 0.000 0.224 184 G HA3 0.096 4.056 3.960 -0.000 0.000 0.224 184 G C 1.035 175.994 174.900 0.099 0.000 1.454 184 G CA 0.542 45.723 45.100 0.135 0.000 0.900 184 G HN 0.903 nan 8.290 nan 0.000 0.570 185 N N 1.257 119.995 118.700 0.064 0.000 2.430 185 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 185 N C 1.411 176.926 175.510 0.008 0.000 1.032 185 N CA 2.046 55.117 53.050 0.036 0.000 0.893 185 N CB -0.814 37.690 38.487 0.029 0.000 0.957 185 N HN 0.373 nan 8.380 nan 0.000 0.442 186 T N -4.130 110.427 114.554 0.006 0.000 3.215 186 T HA 0.113 4.463 4.350 -0.000 0.000 0.271 186 T C 0.278 174.917 174.700 -0.101 0.000 1.012 186 T CA -0.010 62.068 62.100 -0.037 0.000 0.899 186 T CB -1.275 67.585 68.868 -0.015 0.000 1.089 186 T HN 0.344 nan 8.240 nan 0.000 0.552 187 T N 0.862 115.361 114.554 -0.092 0.000 3.107 187 T HA -0.258 4.092 4.350 -0.000 0.000 0.431 187 T C -0.105 174.357 174.700 -0.398 0.000 0.773 187 T CA 0.371 62.324 62.100 -0.245 0.000 2.334 187 T CB -2.161 66.326 68.868 -0.634 0.000 1.592 187 T HN 0.656 nan 8.240 nan 0.000 0.542 188 N N 0.720 119.423 118.700 0.004 0.000 2.473 188 N HA 0.432 5.172 4.740 -0.000 0.000 0.291 188 N C 0.492 176.040 175.510 0.062 0.000 1.083 188 N CA -0.789 52.260 53.050 -0.001 0.000 0.951 188 N CB 0.989 39.478 38.487 0.005 0.000 1.164 188 N HN 0.487 nan 8.380 nan 0.000 0.480 189 I N 1.192 121.669 120.570 -0.156 0.000 2.588 189 I HA 0.072 4.242 4.170 -0.000 0.000 0.283 189 I C 1.235 177.182 176.117 -0.282 0.000 1.119 189 I CA -0.049 60.846 61.300 -0.676 0.000 1.419 189 I CB 0.692 38.225 38.000 -0.779 0.000 1.394 189 I HN 0.423 nan 8.210 nan 0.000 0.562 190 G N 4.119 112.813 108.800 -0.175 0.000 2.389 190 G HA2 0.498 4.458 3.960 -0.000 0.000 0.328 190 G HA3 0.498 4.458 3.960 -0.000 0.000 0.328 190 G C -0.200 174.850 174.900 0.250 0.000 1.133 190 G CA -0.422 44.763 45.100 0.143 0.000 0.891 190 G HN 0.678 nan 8.290 nan 0.000 0.485 191 S N 0.962 116.851 115.700 0.315 0.000 2.666 191 S HA 0.619 5.089 4.470 -0.000 0.000 0.279 191 S C 0.721 175.530 174.600 0.349 0.000 1.149 191 S CA -0.753 57.656 58.200 0.349 0.000 1.020 191 S CB 0.584 64.096 63.200 0.520 0.000 1.127 191 S HN 0.979 nan 8.310 nan 0.000 0.537 192 I N -1.028 119.647 120.570 0.175 0.000 2.696 192 I HA 0.322 4.492 4.170 -0.000 0.000 0.284 192 I C -0.358 175.892 176.117 0.222 0.000 1.129 192 I CA -0.634 60.668 61.300 0.004 0.000 1.410 192 I CB 0.062 37.890 38.000 -0.286 0.000 1.399 192 I HN 0.665 nan 8.210 nan 0.000 0.579 193 H N 5.423 124.492 119.070 -0.002 0.000 2.788 193 H HA 0.682 5.238 4.556 0.000 0.000 0.254 193 H C 0.044 175.329 175.328 -0.071 0.000 1.541 193 H CA -0.741 55.317 56.048 0.016 0.000 1.295 193 H CB 0.184 29.943 29.762 -0.005 0.000 1.592 193 H HN 0.840 nan 8.280 nan 0.000 0.545 194 A N 2.019 124.869 122.820 0.050 0.000 2.548 194 A HA 0.412 4.732 4.320 -0.000 0.000 0.282 194 A C -0.832 176.732 177.584 -0.034 0.000 1.288 194 A CA -0.892 51.077 52.037 -0.113 0.000 0.748 194 A CB 1.124 19.991 19.000 -0.221 0.000 1.339 194 A HN 0.530 nan 8.150 nan 0.000 0.475 195 H N -0.658 118.489 119.070 0.129 0.000 2.505 195 H HA 0.222 4.778 4.556 -0.000 0.000 0.355 195 H C 0.702 176.204 175.328 0.290 0.000 1.179 195 H CA 0.443 56.599 56.048 0.181 0.000 1.343 195 H CB 0.768 30.591 29.762 0.103 0.000 1.501 195 H HN 0.772 nan 8.280 nan 0.000 0.569 196 Y N 2.839 123.324 120.300 0.309 0.000 2.132 196 Y HA -0.392 4.158 4.550 0.000 0.000 0.280 196 Y C 2.347 178.339 175.900 0.154 0.000 1.193 196 Y CA 3.278 61.513 58.100 0.225 0.000 1.157 196 Y CB -0.349 38.200 38.460 0.148 0.000 0.966 196 Y HN 0.719 nan 8.280 nan 0.000 0.511 197 K N 0.369 120.821 120.400 0.086 0.000 2.032 197 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 197 K C 1.806 178.307 176.600 -0.165 0.000 1.048 197 K CA 1.964 58.199 56.287 -0.087 0.000 0.927 197 K CB -1.325 31.201 32.500 0.043 0.000 0.712 197 K HN 0.638 nan 8.250 nan 0.000 0.441 198 D N -0.730 119.617 120.400 -0.088 0.000 2.190 198 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 198 D C 1.745 177.812 176.300 -0.387 0.000 0.992 198 D CA 1.327 55.199 54.000 -0.213 0.000 0.854 198 D CB -0.165 40.499 40.800 -0.226 0.000 0.936 198 D HN 0.526 nan 8.370 nan 0.000 0.462 199 F N 0.507 120.176 119.950 -0.468 0.000 2.187 199 F HA -0.101 4.426 4.527 0.000 0.000 0.295 199 F C 2.548 177.908 175.800 -0.733 0.000 1.091 199 F CA 0.313 57.881 58.000 -0.720 0.000 1.308 199 F CB -0.645 37.561 39.000 -1.323 0.000 1.030 199 F HN -0.200 nan 8.300 nan 0.000 0.487 200 V N 0.121 119.702 119.914 -0.556 0.000 2.407 200 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 200 V C 2.036 177.982 176.094 -0.246 0.000 1.055 200 V CA 2.027 64.092 62.300 -0.391 0.000 1.049 200 V CB -0.653 30.927 31.823 -0.404 0.000 0.662 200 V HN 0.342 nan 8.190 nan 0.000 0.455 201 E N 0.008 120.066 120.200 -0.237 0.000 2.016 201 E HA 0.121 4.471 4.350 -0.000 0.000 0.190 201 E C 1.729 178.211 176.600 -0.197 0.000 0.985 201 E CA 1.009 57.304 56.400 -0.176 0.000 0.802 201 E CB -0.131 29.480 29.700 -0.148 0.000 0.762 201 E HN 0.624 nan 8.360 nan 0.000 0.448 202 G N -0.281 108.369 108.800 -0.250 0.000 2.147 202 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.128 202 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.128 202 G C 0.233 174.983 174.900 -0.249 0.000 1.026 202 G CA 0.038 44.975 45.100 -0.271 0.000 0.693 202 G HN 0.331 nan 8.290 nan 0.000 0.499 203 K N 0.694 120.947 120.400 -0.246 0.000 2.095 203 K HA 0.698 5.018 4.320 -0.000 0.000 0.258 203 K C 1.122 177.574 176.600 -0.247 0.000 1.120 203 K CA 0.978 57.141 56.287 -0.207 0.000 1.026 203 K CB 0.060 32.451 32.500 -0.181 0.000 1.256 203 K HN 1.518 nan 8.250 nan 0.000 0.360 204 G N -0.023 108.655 108.800 -0.204 0.000 2.857 204 G HA2 0.569 4.529 3.960 -0.000 0.000 0.217 204 G HA3 0.569 4.529 3.960 -0.000 0.000 0.217 204 G C 0.877 175.675 174.900 -0.170 0.000 1.357 204 G CA 0.115 45.099 45.100 -0.194 0.000 1.033 204 G HN 0.918 nan 8.290 nan 0.000 0.571 205 I N -3.756 116.688 120.570 -0.209 0.000 4.124 205 I HA 0.491 4.661 4.170 -0.000 0.000 0.311 205 I C -0.224 175.722 176.117 -0.284 0.000 1.259 205 I CA -0.257 60.843 61.300 -0.333 0.000 1.315 205 I CB 0.366 38.017 38.000 -0.582 0.000 1.223 205 I HN 0.049 nan 8.210 nan 0.000 0.441 206 F N 3.624 123.637 119.950 0.106 0.000 2.412 206 F HA 0.262 4.789 4.527 -0.000 0.000 0.348 206 F C 1.082 177.063 175.800 0.302 0.000 1.102 206 F CA -0.357 57.771 58.000 0.213 0.000 1.196 206 F CB 0.403 39.625 39.000 0.369 0.000 1.144 206 F HN 0.035 nan 8.300 nan 0.000 0.541 207 D N 0.610 121.244 120.400 0.391 0.000 2.339 207 D HA 0.051 4.691 4.640 -0.000 0.000 0.217 207 D C 0.272 176.713 176.300 0.234 0.000 1.050 207 D CA 0.484 54.667 54.000 0.305 0.000 0.856 207 D CB 0.369 41.266 40.800 0.161 0.000 0.922 207 D HN 0.450 nan 8.370 nan 0.000 0.518 208 S N -0.987 114.758 115.700 0.076 0.000 2.627 208 S HA 0.143 4.613 4.470 -0.000 0.000 0.268 208 S C 0.493 174.602 174.600 -0.820 0.000 1.130 208 S CA -0.727 57.125 58.200 -0.581 0.000 0.819 208 S CB 2.417 65.463 63.200 -0.258 0.000 1.100 208 S HN -0.185 nan 8.310 nan 0.000 0.465 209 E N 1.091 120.541 120.200 -1.250 0.000 2.017 209 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 209 E C 1.228 177.714 176.600 -0.191 0.000 0.997 209 E CA 2.419 58.347 56.400 -0.786 0.000 0.804 209 E CB -0.405 28.931 29.700 -0.608 0.000 0.757 209 E HN 0.658 nan 8.360 nan 0.000 0.448 210 D N 0.156 120.451 120.400 -0.174 0.000 2.149 210 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 210 D C 1.866 178.143 176.300 -0.038 0.000 1.001 210 D CA 1.504 55.464 54.000 -0.068 0.000 0.849 210 D CB -0.229 40.538 40.800 -0.056 0.000 0.939 210 D HN 0.440 nan 8.370 nan 0.000 0.449 211 E N -0.155 120.038 120.200 -0.012 0.000 2.051 211 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 211 E C 2.086 178.660 176.600 -0.043 0.000 0.991 211 E CA 0.567 57.015 56.400 0.081 0.000 0.799 211 E CB -0.174 29.663 29.700 0.228 0.000 0.748 211 E HN 0.186 nan 8.360 nan 0.000 0.449 212 F N 1.490 121.212 119.950 -0.380 0.000 2.046 212 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 212 F C 1.896 177.560 175.800 -0.227 0.000 1.123 212 F CA 1.632 59.145 58.000 -0.812 0.000 1.199 212 F CB -0.644 38.136 39.000 -0.368 0.000 0.972 212 F HN 0.003 nan 8.300 nan 0.000 0.474 213 L N 0.175 121.113 121.223 -0.475 0.000 2.042 213 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 213 L C 2.188 178.911 176.870 -0.245 0.000 1.076 213 L CA 1.937 56.520 54.840 -0.427 0.000 0.749 213 L CB -0.903 41.090 42.059 -0.110 0.000 0.893 213 L HN 0.225 nan 8.230 nan 0.000 0.432 214 D N -1.232 119.081 120.400 -0.144 0.000 2.269 214 D HA -0.231 4.409 4.640 -0.000 0.000 0.208 214 D C 1.947 178.191 176.300 -0.093 0.000 0.963 214 D CA 0.759 54.708 54.000 -0.084 0.000 0.864 214 D CB 0.102 40.885 40.800 -0.029 0.000 0.936 214 D HN 0.349 nan 8.370 nan 0.000 0.505 215 Y N -1.332 118.822 120.300 -0.243 0.000 2.269 215 Y HA 0.045 4.595 4.550 -0.000 0.000 0.294 215 Y C 1.223 176.881 175.900 -0.404 0.000 1.120 215 Y CA 1.061 58.994 58.100 -0.278 0.000 1.159 215 Y CB -0.202 38.127 38.460 -0.219 0.000 1.024 215 Y HN -0.010 nan 8.280 nan 0.000 0.532 216 W N 0.247 121.418 121.300 -0.216 0.000 3.003 216 W HA 0.178 4.838 4.660 0.000 0.000 0.257 216 W C 1.970 178.344 176.519 -0.240 0.000 1.308 216 W CA 0.111 57.284 57.345 -0.286 0.000 1.529 216 W CB 0.145 29.366 29.460 -0.398 0.000 1.115 216 W HN -0.189 nan 8.180 nan 0.000 0.659 217 R N 0.038 120.500 120.500 -0.064 0.000 2.276 217 R HA 0.066 4.406 4.340 -0.000 0.000 0.196 217 R C 1.072 177.333 176.300 -0.066 0.000 0.961 217 R CA 0.582 56.646 56.100 -0.060 0.000 1.024 217 R CB -0.066 30.177 30.300 -0.094 0.000 0.940 217 R HN 0.200 nan 8.270 nan 0.000 0.480 218 N N -0.607 118.010 118.700 -0.139 0.000 2.171 218 N HA -0.036 4.704 4.740 -0.000 0.000 0.212 218 N C -0.578 174.789 175.510 -0.239 0.000 1.184 218 N CA -0.097 52.849 53.050 -0.173 0.000 0.888 218 N CB 0.604 38.968 38.487 -0.205 0.000 1.038 218 N HN 0.055 nan 8.380 nan 0.000 0.517 219 Y N 2.980 123.020 120.300 -0.434 0.000 2.712 219 Y HA 0.137 4.687 4.550 -0.000 0.000 0.333 219 Y C 0.647 176.402 175.900 -0.242 0.000 1.225 219 Y CA 0.713 58.504 58.100 -0.514 0.000 1.499 219 Y CB 0.170 38.251 38.460 -0.632 0.000 1.288 219 Y HN 0.141 nan 8.280 nan 0.000 0.575 220 E N 0.000 119.813 120.200 -0.644 0.000 2.725 220 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 220 E CA 0.000 56.190 56.400 -0.351 0.000 0.976 220 E CB 0.000 29.560 29.700 -0.233 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440