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 1zba_1_1 DATA FIRST_RESID 1 DATA SEQUENCE TTTTGESADP VTTTVENYGG DTQVQRRHHT DVGFIMDRFV KINSLSPTHV DATA SEQUENCE IDLMQTHKHG IVGALLRAAT YYFSDLEIVV RHDGNLTWVP NGAPEAALSN DATA SEQUENCE TSNPTAYNKA PFTRLALPYT APHRVLATVY DGTNKYSXXX XXXXXXXXXX DATA SEQUENCE XXXXTQLPAS FNYGAIQAQA IHELLVRMKR AELYCPRPLL AIKVTSQDRY DATA SEQUENCE KQKIIAPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.711 174.700 0.019 0.000 1.109 1 T CA 0.000 62.113 62.100 0.021 0.000 1.349 1 T CB 0.000 68.877 68.868 0.016 0.000 0.612 2 T N -0.127 114.436 114.554 0.015 0.000 2.895 2 T HA 0.929 5.279 4.350 -0.000 0.000 0.283 2 T C 0.015 174.721 174.700 0.010 0.000 1.014 2 T CA -0.590 61.517 62.100 0.013 0.000 1.037 2 T CB 1.855 70.730 68.868 0.012 0.000 1.006 2 T HN 1.050 nan 8.240 nan 0.000 0.468 3 T N -1.882 112.678 114.554 0.010 0.000 2.762 3 T HA 0.474 4.824 4.350 -0.000 0.000 0.301 3 T C -0.545 174.160 174.700 0.008 0.000 1.299 3 T CA -0.904 61.201 62.100 0.008 0.000 1.005 3 T CB 1.075 69.948 68.868 0.008 0.000 1.377 3 T HN 0.506 nan 8.240 nan 0.000 0.504 4 T N 1.624 116.182 114.554 0.007 0.000 2.863 4 T HA 0.408 4.758 4.350 -0.000 0.000 0.299 4 T C 1.612 176.317 174.700 0.007 0.000 0.973 4 T CA 0.095 62.199 62.100 0.007 0.000 0.994 4 T CB 0.031 68.903 68.868 0.006 0.000 0.961 4 T HN 0.863 nan 8.240 nan 0.000 0.552 5 G N 2.491 111.296 108.800 0.008 0.000 2.443 5 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 5 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 5 G C 1.317 176.222 174.900 0.008 0.000 1.131 5 G CA 0.332 45.437 45.100 0.008 0.000 0.775 5 G HN 0.571 nan 8.290 nan 0.000 0.547 6 E N 1.038 121.242 120.200 0.007 0.000 2.265 6 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 6 E C 2.759 179.363 176.600 0.008 0.000 0.996 6 E CA 1.167 57.571 56.400 0.007 0.000 0.832 6 E CB -0.109 29.595 29.700 0.007 0.000 0.756 6 E HN 0.573 nan 8.360 nan 0.000 0.491 7 S N -0.132 115.572 115.700 0.007 0.000 2.453 7 S HA 0.073 4.543 4.470 -0.000 0.000 0.231 7 S C 1.637 176.242 174.600 0.009 0.000 1.005 7 S CA 0.516 58.721 58.200 0.008 0.000 0.949 7 S CB -0.029 63.175 63.200 0.007 0.000 0.774 7 S HN 0.362 nan 8.310 nan 0.000 0.510 8 A N 0.220 123.045 122.820 0.009 0.000 2.952 8 A HA -0.153 4.167 4.320 -0.000 0.000 0.252 8 A C -0.119 177.471 177.584 0.010 0.000 1.323 8 A CA 0.859 52.902 52.037 0.010 0.000 0.957 8 A CB -2.583 16.424 19.000 0.011 0.000 1.130 8 A HN 0.594 nan 8.150 nan 0.000 0.799 9 D N 0.873 121.279 120.400 0.009 0.000 2.390 9 D HA 0.445 5.085 4.640 -0.000 0.000 0.249 9 D C -1.927 174.378 176.300 0.008 0.000 1.144 9 D CA -0.574 53.430 54.000 0.008 0.000 0.880 9 D CB 0.419 41.223 40.800 0.007 0.000 1.182 9 D HN 0.322 nan 8.370 nan 0.000 0.451 10 P HA 0.051 nan 4.420 nan 0.000 0.265 10 P C -0.757 176.546 177.300 0.006 0.000 1.193 10 P CA -0.094 63.011 63.100 0.007 0.000 0.765 10 P CB 0.650 32.354 31.700 0.006 0.000 0.823 11 V N 3.192 123.110 119.914 0.006 0.000 2.525 11 V HA 0.370 4.490 4.120 -0.000 0.000 0.299 11 V C -0.182 175.915 176.094 0.005 0.000 1.034 11 V CA -0.326 61.977 62.300 0.006 0.000 0.863 11 V CB 2.110 33.938 31.823 0.008 0.000 0.999 11 V HN 0.478 nan 8.190 nan 0.000 0.423 12 T N 3.011 117.566 114.554 0.002 0.000 2.934 12 T HA 0.404 4.754 4.350 -0.000 0.000 0.328 12 T C 0.244 174.941 174.700 -0.004 0.000 1.068 12 T CA -0.456 61.644 62.100 -0.000 0.000 1.018 12 T CB 1.046 69.911 68.868 -0.004 0.000 1.009 12 T HN 0.894 nan 8.240 nan 0.000 0.471 13 T N 0.749 115.303 114.554 0.000 0.000 2.816 13 T HA 0.729 5.079 4.350 -0.000 0.000 0.282 13 T C 0.501 175.187 174.700 -0.023 0.000 0.993 13 T CA -0.650 61.446 62.100 -0.007 0.000 0.994 13 T CB 1.192 70.066 68.868 0.011 0.000 1.025 13 T HN 0.566 nan 8.240 nan 0.000 0.529 14 T N -2.441 112.080 114.554 -0.055 0.000 2.901 14 T HA 0.459 4.809 4.350 -0.000 0.000 0.293 14 T C 1.332 175.913 174.700 -0.199 0.000 1.084 14 T CA -0.320 61.725 62.100 -0.092 0.000 1.008 14 T CB 1.233 70.050 68.868 -0.085 0.000 1.170 14 T HN 1.000 nan 8.240 nan 0.000 0.509 15 V N -1.309 118.448 119.914 -0.262 0.000 3.078 15 V HA 0.027 4.147 4.120 -0.000 0.000 0.265 15 V C 1.965 177.677 176.094 -0.637 0.000 1.122 15 V CA 1.373 63.322 62.300 -0.586 0.000 1.141 15 V CB -1.441 30.165 31.823 -0.361 0.000 0.735 15 V HN 0.853 nan 8.190 nan 0.000 0.498 16 E N 1.405 121.409 120.200 -0.326 0.000 2.204 16 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 16 E C 1.972 178.446 176.600 -0.210 0.000 0.990 16 E CA 1.199 57.466 56.400 -0.221 0.000 0.821 16 E CB -0.491 29.134 29.700 -0.125 0.000 0.750 16 E HN 0.652 nan 8.360 nan 0.000 0.477 17 N N -0.201 118.355 118.700 -0.240 0.000 2.137 17 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 17 N C 0.805 176.307 175.510 -0.013 0.000 1.017 17 N CA 1.293 54.282 53.050 -0.101 0.000 0.859 17 N CB -0.139 38.331 38.487 -0.028 0.000 1.002 17 N HN 0.491 nan 8.380 nan 0.000 0.428 18 Y N -4.105 116.194 120.300 -0.000 0.000 2.696 18 Y HA 0.620 5.170 4.550 -0.000 0.000 0.260 18 Y C 1.073 176.973 175.900 -0.000 0.000 1.165 18 Y CA -0.334 57.766 58.100 -0.000 0.000 1.189 18 Y CB 0.170 38.631 38.460 0.000 0.000 1.180 18 Y HN -0.044 nan 8.280 nan 0.000 0.538 19 G N -0.263 108.516 108.800 -0.034 0.000 2.179 19 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 19 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 19 G C 0.566 175.441 174.900 -0.041 0.000 0.990 19 G CA -0.299 44.796 45.100 -0.007 0.000 0.646 19 G HN 0.956 nan 8.290 nan 0.000 0.517 20 G N -0.947 107.763 108.800 -0.149 0.000 2.543 20 G HA2 0.514 4.474 3.960 -0.000 0.000 0.290 20 G HA3 0.514 4.474 3.960 -0.000 0.000 0.290 20 G C -1.018 173.822 174.900 -0.099 0.000 1.310 20 G CA 0.092 45.127 45.100 -0.109 0.000 1.025 20 G HN 0.171 nan 8.290 nan 0.000 0.502 21 D N -0.382 119.978 120.400 -0.067 0.000 2.549 21 D HA 0.334 4.974 4.640 -0.000 0.000 0.251 21 D C -0.291 175.978 176.300 -0.052 0.000 1.153 21 D CA -0.113 53.855 54.000 -0.053 0.000 0.861 21 D CB 1.570 42.352 40.800 -0.030 0.000 1.207 21 D HN 0.129 nan 8.370 nan 0.000 0.543 22 T N 3.355 117.874 114.554 -0.057 0.000 2.916 22 T HA 0.099 4.449 4.350 -0.000 0.000 0.303 22 T C 0.610 175.290 174.700 -0.033 0.000 1.025 22 T CA -0.340 61.731 62.100 -0.048 0.000 1.142 22 T CB 1.112 69.950 68.868 -0.050 0.000 0.947 22 T HN 0.258 nan 8.240 nan 0.000 0.544 23 Q N 1.454 121.238 119.800 -0.026 0.000 2.199 23 Q HA 0.492 4.832 4.340 -0.000 0.000 0.205 23 Q C -0.081 175.905 176.000 -0.023 0.000 1.001 23 Q CA -0.775 55.015 55.803 -0.021 0.000 1.019 23 Q CB 0.678 29.407 28.738 -0.015 0.000 1.132 23 Q HN 0.373 nan 8.270 nan 0.000 0.530 24 V N 1.712 121.614 119.914 -0.021 0.000 2.530 24 V HA 0.076 4.196 4.120 -0.000 0.000 0.282 24 V C -0.309 175.769 176.094 -0.027 0.000 1.048 24 V CA -0.236 62.050 62.300 -0.024 0.000 0.997 24 V CB 1.027 32.839 31.823 -0.019 0.000 0.987 24 V HN 0.654 nan 8.190 nan 0.000 0.477 25 Q N 4.948 124.725 119.800 -0.038 0.000 2.342 25 Q HA 0.721 5.061 4.340 -0.000 0.000 0.267 25 Q C -0.855 175.101 176.000 -0.073 0.000 1.038 25 Q CA -0.726 55.048 55.803 -0.049 0.000 0.832 25 Q CB 1.744 30.451 28.738 -0.051 0.000 1.323 25 Q HN 0.560 nan 8.270 nan 0.000 0.448 26 R N 1.466 121.918 120.500 -0.080 0.000 2.371 26 R HA 0.428 4.768 4.340 -0.000 0.000 0.312 26 R C -0.401 175.781 176.300 -0.197 0.000 0.980 26 R CA -0.492 55.530 56.100 -0.130 0.000 0.867 26 R CB 1.320 31.639 30.300 0.030 0.000 1.163 26 R HN 0.580 nan 8.270 nan 0.000 0.492 27 R N 1.774 122.065 120.500 -0.348 0.000 2.694 27 R HA 0.150 4.490 4.340 -0.000 0.000 0.334 27 R C 0.713 176.841 176.300 -0.288 0.000 1.143 27 R CA -0.228 55.721 56.100 -0.252 0.000 1.073 27 R CB 0.222 30.425 30.300 -0.162 0.000 1.366 27 R HN 0.632 nan 8.270 nan 0.000 0.577 28 H N -0.233 118.698 119.070 -0.232 0.000 2.352 28 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 28 H C 1.165 176.326 175.328 -0.278 0.000 1.097 28 H CA 1.281 57.142 56.048 -0.313 0.000 1.311 28 H CB 0.228 29.716 29.762 -0.456 0.000 1.377 28 H HN 0.352 nan 8.280 nan 0.000 0.504 29 H N 0.486 119.501 119.070 -0.091 0.000 2.521 29 H HA -0.036 4.520 4.556 -0.000 0.000 0.286 29 H C 1.787 177.208 175.328 0.155 0.000 1.034 29 H CA 1.445 57.520 56.048 0.046 0.000 1.278 29 H CB -0.264 29.563 29.762 0.108 0.000 1.386 29 H HN 0.462 nan 8.280 nan 0.000 0.567 30 T N -2.245 112.412 114.554 0.171 0.000 3.163 30 T HA 0.043 4.393 4.350 -0.000 0.000 0.252 30 T C 0.398 175.159 174.700 0.102 0.000 1.056 30 T CA -0.386 61.789 62.100 0.125 0.000 0.947 30 T CB -0.166 68.740 68.868 0.064 0.000 1.016 30 T HN 0.097 nan 8.240 nan 0.000 0.554 31 D N 0.749 121.227 120.400 0.130 0.000 2.383 31 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 31 D C 1.336 177.731 176.300 0.158 0.000 1.166 31 D CA -0.340 53.727 54.000 0.113 0.000 0.879 31 D CB 1.228 42.093 40.800 0.107 0.000 1.164 31 D HN -0.118 nan 8.370 nan 0.000 0.462 32 V N 4.277 124.243 119.914 0.086 0.000 2.255 32 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 32 V C 2.364 178.500 176.094 0.070 0.000 1.051 32 V CA 2.345 64.683 62.300 0.062 0.000 1.018 32 V CB -0.940 30.894 31.823 0.018 0.000 0.641 32 V HN 0.861 nan 8.190 nan 0.000 0.445 33 G N -1.328 107.523 108.800 0.084 0.000 2.422 33 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 33 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 33 G C 1.562 176.521 174.900 0.098 0.000 1.146 33 G CA 1.006 46.153 45.100 0.078 0.000 0.769 33 G HN 0.519 nan 8.290 nan 0.000 0.547 34 F N 0.720 120.678 119.950 0.014 0.000 2.098 34 F HA 0.078 4.605 4.527 -0.000 0.000 0.294 34 F C 2.260 178.059 175.800 -0.002 0.000 1.107 34 F CA 1.067 59.078 58.000 0.019 0.000 1.234 34 F CB -0.126 38.913 39.000 0.064 0.000 1.002 34 F HN 0.092 nan 8.300 nan 0.000 0.472 35 I N 0.479 121.078 120.570 0.048 0.000 2.361 35 I HA -0.263 3.906 4.170 -0.000 0.000 0.251 35 I C 1.821 177.842 176.117 -0.160 0.000 1.133 35 I CA 1.381 62.629 61.300 -0.088 0.000 1.413 35 I CB -0.353 37.698 38.000 0.084 0.000 1.073 35 I HN 0.175 nan 8.210 nan 0.000 0.424 36 M N -0.883 118.650 119.600 -0.112 0.000 2.558 36 M HA 0.041 4.521 4.480 -0.000 0.000 0.255 36 M C 0.611 176.799 176.300 -0.186 0.000 1.113 36 M CA 0.498 55.723 55.300 -0.126 0.000 1.097 36 M CB -1.201 31.349 32.600 -0.083 0.000 1.426 36 M HN 0.095 nan 8.290 nan 0.000 0.488 37 D N 3.297 123.555 120.400 -0.237 0.000 2.713 37 D HA 0.148 4.788 4.640 -0.000 0.000 0.229 37 D C -0.103 175.992 176.300 -0.341 0.000 1.136 37 D CA 0.072 53.907 54.000 -0.276 0.000 1.010 37 D CB 0.074 40.734 40.800 -0.232 0.000 1.084 37 D HN 0.296 nan 8.370 nan 0.000 0.495 38 R N 0.126 120.430 120.500 -0.327 0.000 2.663 38 R HA 0.295 4.635 4.340 -0.000 0.000 0.267 38 R C -0.991 175.147 176.300 -0.270 0.000 1.038 38 R CA -0.776 55.148 56.100 -0.294 0.000 0.886 38 R CB 0.020 30.192 30.300 -0.214 0.000 1.249 38 R HN -0.186 nan 8.270 nan 0.000 0.463 39 F N 0.888 120.766 119.950 -0.121 0.000 2.518 39 F HA 0.330 4.857 4.527 -0.000 0.000 0.359 39 F C 0.759 176.496 175.800 -0.105 0.000 1.118 39 F CA 0.207 58.138 58.000 -0.116 0.000 1.287 39 F CB 1.278 40.205 39.000 -0.122 0.000 1.132 39 F HN 0.292 nan 8.300 nan 0.000 0.587 40 V N 4.499 124.487 119.914 0.124 0.000 2.876 40 V HA 0.500 4.620 4.120 -0.000 0.000 0.312 40 V C -0.916 175.199 176.094 0.035 0.000 1.085 40 V CA -0.950 61.374 62.300 0.039 0.000 0.945 40 V CB 1.897 33.716 31.823 -0.006 0.000 1.017 40 V HN 0.804 nan 8.190 nan 0.000 0.428 41 K N 6.008 126.413 120.400 0.007 0.000 2.098 41 K HA 0.587 4.907 4.320 -0.000 0.000 0.261 41 K C -1.145 175.457 176.600 0.003 0.000 0.987 41 K CA -0.704 55.577 56.287 -0.010 0.000 0.916 41 K CB 1.580 34.062 32.500 -0.030 0.000 1.039 41 K HN 0.528 nan 8.250 nan 0.000 0.455 42 I N 4.012 124.574 120.570 -0.013 0.000 2.330 42 I HA 0.088 4.258 4.170 -0.000 0.000 0.289 42 I C 0.596 176.707 176.117 -0.010 0.000 1.001 42 I CA -0.656 60.646 61.300 0.003 0.000 1.193 42 I CB 0.882 38.877 38.000 -0.009 0.000 1.345 42 I HN 0.802 nan 8.210 nan 0.000 0.461 43 N N 3.126 121.842 118.700 0.026 0.000 2.135 43 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 43 N C 0.771 176.298 175.510 0.027 0.000 1.027 43 N CA 0.764 53.830 53.050 0.027 0.000 0.849 43 N CB 0.247 38.765 38.487 0.051 0.000 1.002 43 N HN 0.664 nan 8.380 nan 0.000 0.425 44 S N 0.895 116.628 115.700 0.055 0.000 2.548 44 S HA 0.554 5.024 4.470 -0.000 0.000 0.277 44 S C 0.067 174.714 174.600 0.078 0.000 1.315 44 S CA -0.462 57.782 58.200 0.074 0.000 1.050 44 S CB 1.019 64.275 63.200 0.094 0.000 0.918 44 S HN 0.132 nan 8.310 nan 0.000 0.497 45 L N 1.515 122.774 121.223 0.060 0.000 2.510 45 L HA 0.795 5.135 4.340 -0.000 0.000 0.252 45 L C -0.714 176.206 176.870 0.083 0.000 1.091 45 L CA -0.874 53.982 54.840 0.027 0.000 0.888 45 L CB 2.310 44.320 42.059 -0.081 0.000 1.507 45 L HN 0.988 nan 8.230 nan 0.000 0.407 46 S N -2.058 113.688 115.700 0.076 0.000 2.633 46 S HA 0.289 4.759 4.470 -0.000 0.000 0.271 46 S C -2.590 172.033 174.600 0.038 0.000 1.112 46 S CA -0.826 57.409 58.200 0.057 0.000 0.828 46 S CB 1.370 64.616 63.200 0.077 0.000 1.086 46 S HN 0.465 nan 8.310 nan 0.000 0.461 47 P HA -0.080 nan 4.420 nan 0.000 0.217 47 P C 0.155 177.463 177.300 0.013 0.000 1.148 47 P CA 1.457 64.554 63.100 -0.005 0.000 0.834 47 P CB -0.306 31.389 31.700 -0.008 0.000 0.783 48 T N -0.089 114.486 114.554 0.035 0.000 2.791 48 T HA 0.366 4.716 4.350 -0.000 0.000 0.288 48 T C -1.034 173.722 174.700 0.093 0.000 0.999 48 T CA -0.252 61.873 62.100 0.040 0.000 0.952 48 T CB 0.897 69.769 68.868 0.008 0.000 0.938 48 T HN 0.088 nan 8.240 nan 0.000 0.444 49 H N 1.815 120.884 119.070 -0.002 0.000 2.782 49 H HA 0.596 5.152 4.556 -0.000 0.000 0.347 49 H C -1.135 174.210 175.328 0.028 0.000 1.038 49 H CA -0.527 55.529 56.048 0.014 0.000 1.255 49 H CB 0.952 30.726 29.762 0.019 0.000 1.623 49 H HN 0.376 nan 8.280 nan 0.000 0.525 50 V N 7.272 126.975 119.914 -0.351 0.000 2.385 50 V HA 0.149 4.269 4.120 -0.000 0.000 0.269 50 V C 0.527 176.510 176.094 -0.186 0.000 1.043 50 V CA -0.491 61.700 62.300 -0.181 0.000 0.906 50 V CB 0.601 32.337 31.823 -0.146 0.000 0.995 50 V HN 0.708 nan 8.190 nan 0.000 0.467 51 I N 4.971 125.599 120.570 0.096 0.000 2.578 51 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 51 I C -0.031 176.202 176.117 0.194 0.000 1.126 51 I CA 0.549 61.974 61.300 0.207 0.000 1.380 51 I CB 0.151 38.323 38.000 0.286 0.000 1.408 51 I HN 0.620 nan 8.210 nan 0.000 0.532 52 D N 6.818 127.310 120.400 0.153 0.000 2.575 52 D HA 0.203 4.843 4.640 -0.000 0.000 0.250 52 D C 0.335 176.714 176.300 0.131 0.000 1.279 52 D CA -0.596 53.504 54.000 0.166 0.000 0.925 52 D CB 1.564 42.420 40.800 0.094 0.000 1.261 52 D HN 0.153 nan 8.370 nan 0.000 0.567 53 L N 2.972 124.273 121.223 0.129 0.000 2.349 53 L HA -0.020 4.320 4.340 -0.000 0.000 0.220 53 L C 1.936 178.811 176.870 0.008 0.000 1.130 53 L CA 1.088 55.938 54.840 0.016 0.000 0.791 53 L CB -0.578 41.440 42.059 -0.069 0.000 0.918 53 L HN 0.656 nan 8.230 nan 0.000 0.444 54 M N -1.510 118.126 119.600 0.060 0.000 2.630 54 M HA -0.071 4.409 4.480 -0.000 0.000 0.254 54 M C 1.636 177.947 176.300 0.018 0.000 1.092 54 M CA 0.808 56.129 55.300 0.035 0.000 1.087 54 M CB -0.815 31.829 32.600 0.073 0.000 1.453 54 M HN 0.341 nan 8.290 nan 0.000 0.509 55 Q N -0.782 119.041 119.800 0.039 0.000 2.403 55 Q HA 0.046 4.386 4.340 -0.000 0.000 0.203 55 Q C 0.551 176.572 176.000 0.034 0.000 0.932 55 Q CA 0.124 55.954 55.803 0.044 0.000 0.945 55 Q CB 0.195 28.991 28.738 0.098 0.000 1.045 55 Q HN 0.255 nan 8.270 nan 0.000 0.511 56 T N -0.039 114.524 114.554 0.015 0.000 2.898 56 T HA -0.015 4.334 4.350 -0.000 0.000 0.301 56 T C -0.592 174.119 174.700 0.019 0.000 1.049 56 T CA -0.216 61.895 62.100 0.018 0.000 1.095 56 T CB 0.329 69.188 68.868 -0.015 0.000 0.976 56 T HN 0.254 nan 8.240 nan 0.000 0.539 57 H N 2.341 121.391 119.070 -0.032 0.000 2.803 57 H HA 0.204 4.760 4.556 -0.000 0.000 0.330 57 H C 1.576 176.854 175.328 -0.083 0.000 1.057 57 H CA -0.043 55.976 56.048 -0.049 0.000 1.458 57 H CB 0.714 30.462 29.762 -0.024 0.000 1.470 57 H HN 0.667 nan 8.280 nan 0.000 0.560 58 K N 3.434 123.632 120.400 -0.336 0.000 2.442 58 K HA -0.174 4.146 4.320 -0.000 0.000 0.199 58 K C 0.202 176.742 176.600 -0.100 0.000 1.044 58 K CA 1.498 57.627 56.287 -0.263 0.000 0.941 58 K CB 0.145 32.378 32.500 -0.446 0.000 0.759 58 K HN 0.667 nan 8.250 nan 0.000 0.472 59 H N 0.027 119.322 119.070 0.375 0.000 2.755 59 H HA 0.249 4.805 4.556 -0.000 0.000 0.273 59 H C 0.736 176.122 175.328 0.097 0.000 1.055 59 H CA 0.122 56.297 56.048 0.210 0.000 1.191 59 H CB 0.414 30.299 29.762 0.205 0.000 1.536 59 H HN 0.317 nan 8.280 nan 0.000 0.529 60 G N 0.553 109.475 108.800 0.204 0.000 2.569 60 G HA2 0.176 4.136 3.960 -0.000 0.000 0.249 60 G HA3 0.176 4.136 3.960 -0.000 0.000 0.249 60 G C 1.340 176.272 174.900 0.052 0.000 1.216 60 G CA -0.460 44.681 45.100 0.068 0.000 0.845 60 G HN 0.336 nan 8.290 nan 0.000 0.568 61 I N 1.222 121.802 120.570 0.016 0.000 2.151 61 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 61 I C 2.399 178.510 176.117 -0.010 0.000 1.080 61 I CA 1.386 62.688 61.300 0.003 0.000 1.339 61 I CB 0.065 38.056 38.000 -0.015 0.000 1.039 61 I HN 0.275 nan 8.210 nan 0.000 0.409 62 V N 1.022 120.920 119.914 -0.027 0.000 2.283 62 V HA -0.165 3.955 4.120 -0.000 0.000 0.243 62 V C 2.598 178.663 176.094 -0.048 0.000 1.039 62 V CA 1.991 64.260 62.300 -0.052 0.000 1.016 62 V CB -1.492 30.288 31.823 -0.072 0.000 0.650 62 V HN 0.623 nan 8.190 nan 0.000 0.449 63 G N -0.462 108.324 108.800 -0.022 0.000 2.422 63 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 63 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 63 G C 1.752 176.644 174.900 -0.014 0.000 1.146 63 G CA 1.101 46.187 45.100 -0.023 0.000 0.769 63 G HN 0.594 nan 8.290 nan 0.000 0.547 64 A N 0.510 123.344 122.820 0.023 0.000 1.858 64 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 64 A C 2.337 179.929 177.584 0.012 0.000 1.190 64 A CA 1.406 53.468 52.037 0.040 0.000 0.617 64 A CB -0.473 nan 19.000 nan 0.000 0.827 64 A HN 0.270 nan 8.150 nan 0.000 0.443 65 L N -0.857 120.366 121.223 -0.000 0.000 2.046 65 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 65 L C 2.432 179.285 176.870 -0.028 0.000 1.077 65 L CA 1.692 56.527 54.840 -0.009 0.000 0.747 65 L CB -1.238 40.813 42.059 -0.012 0.000 0.896 65 L HN 0.481 nan 8.230 nan 0.000 0.432 66 L N -0.402 120.783 121.223 -0.063 0.000 2.046 66 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 66 L C 2.603 179.431 176.870 -0.071 0.000 1.077 66 L CA 1.655 56.427 54.840 -0.114 0.000 0.747 66 L CB -0.468 41.467 42.059 -0.205 0.000 0.896 66 L HN 0.136 nan 8.230 nan 0.000 0.432 67 R N -0.648 119.824 120.500 -0.047 0.000 2.285 67 R HA 0.061 4.401 4.340 -0.000 0.000 0.213 67 R C 1.654 177.953 176.300 -0.002 0.000 1.068 67 R CA 0.684 56.772 56.100 -0.021 0.000 1.004 67 R CB -0.315 29.971 30.300 -0.023 0.000 0.873 67 R HN 0.487 nan 8.270 nan 0.000 0.467 68 A N 0.170 122.991 122.820 0.002 0.000 2.327 68 A HA 0.442 4.762 4.320 -0.000 0.000 0.228 68 A C 0.211 177.808 177.584 0.022 0.000 1.275 68 A CA 0.194 52.239 52.037 0.013 0.000 0.875 68 A CB 0.157 19.167 19.000 0.016 0.000 0.925 68 A HN 0.226 nan 8.150 nan 0.000 0.493 69 A N -2.078 120.759 122.820 0.028 0.000 2.475 69 A HA 0.615 4.935 4.320 -0.000 0.000 0.301 69 A C 0.745 178.354 177.584 0.042 0.000 1.059 69 A CA 0.087 52.160 52.037 0.060 0.000 0.710 69 A CB 0.621 19.680 19.000 0.098 0.000 1.288 69 A HN 0.083 nan 8.150 nan 0.000 0.408 70 T N 0.286 114.835 114.554 -0.007 0.000 2.901 70 T HA 0.160 4.510 4.350 -0.000 0.000 0.252 70 T C -0.155 174.333 174.700 -0.353 0.000 1.035 70 T CA 1.622 63.568 62.100 -0.256 0.000 1.142 70 T CB -0.299 68.277 68.868 -0.487 0.000 0.869 70 T HN 0.542 nan 8.240 nan 0.000 0.442 71 Y N 0.648 121.100 120.300 0.254 0.000 2.524 71 Y HA 0.596 5.146 4.550 -0.000 0.000 0.344 71 Y C -0.502 175.660 175.900 0.437 0.000 1.012 71 Y CA -2.130 56.107 58.100 0.228 0.000 1.068 71 Y CB 1.277 39.776 38.460 0.065 0.000 1.249 71 Y HN 0.270 nan 8.280 nan 0.000 0.468 72 Y N -0.137 120.398 120.300 0.391 0.000 2.670 72 Y HA 0.799 5.349 4.550 -0.000 0.000 0.334 72 Y C -2.198 173.920 175.900 0.363 0.000 1.185 72 Y CA -2.306 56.015 58.100 0.370 0.000 1.053 72 Y CB 1.940 40.527 38.460 0.211 0.000 1.298 72 Y HN 0.542 nan 8.280 nan 0.000 0.459 73 F N 1.628 121.774 119.950 0.327 0.000 2.641 73 F HA 0.756 5.283 4.527 -0.000 0.000 0.308 73 F C -1.299 174.641 175.800 0.234 0.000 1.105 73 F CA 0.202 58.271 58.000 0.116 0.000 0.964 73 F CB 2.066 41.022 39.000 -0.074 0.000 1.294 73 F HN 1.190 nan 8.300 nan 0.000 0.442 74 S N 3.506 118.518 115.700 -1.146 0.000 2.622 74 S HA 0.412 4.882 4.470 -0.000 0.000 0.275 74 S C -2.180 172.172 174.600 -0.413 0.000 1.112 74 S CA -1.074 56.764 58.200 -0.603 0.000 0.837 74 S CB 1.522 64.682 63.200 -0.067 0.000 1.082 74 S HN 0.624 nan 8.310 nan 0.000 0.456 75 D N -0.039 120.273 120.400 -0.146 0.000 2.506 75 D HA 0.829 5.469 4.640 -0.000 0.000 0.272 75 D C -0.596 175.705 176.300 0.001 0.000 1.214 75 D CA -0.194 53.830 54.000 0.040 0.000 1.067 75 D CB 1.035 41.874 40.800 0.065 0.000 1.117 75 D HN 0.533 nan 8.370 nan 0.000 0.578 76 L N -0.478 120.736 121.223 -0.014 0.000 2.540 76 L HA 0.361 4.701 4.340 -0.000 0.000 0.256 76 L C -1.369 175.440 176.870 -0.102 0.000 1.001 76 L CA -0.394 54.376 54.840 -0.116 0.000 0.843 76 L CB 2.162 44.106 42.059 -0.192 0.000 1.436 76 L HN 0.254 nan 8.230 nan 0.000 0.410 77 E N 3.027 123.161 120.200 -0.111 0.000 2.293 77 E HA 0.663 5.013 4.350 -0.000 0.000 0.270 77 E C -1.488 175.170 176.600 0.097 0.000 0.879 77 E CA -0.685 55.702 56.400 -0.023 0.000 0.756 77 E CB 2.925 32.600 29.700 -0.040 0.000 1.208 77 E HN 0.579 nan 8.360 nan 0.000 0.428 78 I N -1.442 119.199 120.570 0.119 0.000 2.647 78 I HA 0.639 4.809 4.170 -0.000 0.000 0.295 78 I C -1.115 175.027 176.117 0.042 0.000 1.078 78 I CA -1.092 60.275 61.300 0.111 0.000 1.048 78 I CB 1.973 39.988 38.000 0.024 0.000 1.239 78 I HN 0.139 nan 8.210 nan 0.000 0.421 79 V N 5.781 125.632 119.914 -0.105 0.000 2.409 79 V HA 0.530 4.650 4.120 -0.000 0.000 0.291 79 V C -0.235 175.763 176.094 -0.160 0.000 1.020 79 V CA -0.524 61.617 62.300 -0.266 0.000 0.848 79 V CB 1.838 33.237 31.823 -0.707 0.000 0.990 79 V HN 0.591 nan 8.190 nan 0.000 0.430 80 V N 5.357 125.266 119.914 -0.008 0.000 2.531 80 V HA 0.533 4.653 4.120 -0.000 0.000 0.301 80 V C -0.093 176.145 176.094 0.240 0.000 1.034 80 V CA -0.846 61.509 62.300 0.091 0.000 0.865 80 V CB 1.982 33.878 31.823 0.121 0.000 0.995 80 V HN 0.829 nan 8.190 nan 0.000 0.424 81 R N 3.644 124.243 120.500 0.165 0.000 2.215 81 R HA 0.620 4.960 4.340 -0.000 0.000 0.336 81 R C -0.725 175.677 176.300 0.170 0.000 0.996 81 R CA -0.364 55.844 56.100 0.180 0.000 0.847 81 R CB 0.545 30.953 30.300 0.180 0.000 1.127 81 R HN 1.057 nan 8.270 nan 0.000 0.465 82 H N -0.325 118.801 119.070 0.095 0.000 3.008 82 H HA 0.440 4.996 4.556 -0.000 0.000 0.354 82 H C -1.439 173.908 175.328 0.032 0.000 1.252 82 H CA -1.198 54.840 56.048 -0.016 0.000 1.117 82 H CB 1.257 30.994 29.762 -0.041 0.000 1.857 82 H HN 0.255 nan 8.280 nan 0.000 0.547 83 D N 0.446 120.886 120.400 0.066 0.000 2.175 83 D HA 0.449 5.089 4.640 -0.000 0.000 0.248 83 D C 1.105 177.480 176.300 0.124 0.000 1.047 83 D CA 1.343 55.391 54.000 0.081 0.000 0.883 83 D CB 1.482 42.340 40.800 0.098 0.000 1.180 83 D HN 1.054 nan 8.370 nan 0.000 0.438 84 G N 2.621 111.471 108.800 0.083 0.000 2.598 84 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 84 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 84 G C -0.277 174.700 174.900 0.129 0.000 1.302 84 G CA -0.653 44.482 45.100 0.058 0.000 0.903 84 G HN 0.538 nan 8.290 nan 0.000 0.575 85 N N -0.465 118.221 118.700 -0.024 0.000 2.508 85 N HA 0.597 5.337 4.740 -0.000 0.000 0.285 85 N C -0.358 175.054 175.510 -0.162 0.000 1.144 85 N CA -0.488 52.499 53.050 -0.104 0.000 0.978 85 N CB 1.730 39.983 38.487 -0.390 0.000 1.180 85 N HN 0.701 nan 8.380 nan 0.000 0.484 86 L N 0.710 121.770 121.223 -0.272 0.000 2.296 86 L HA 0.480 4.820 4.340 -0.000 0.000 0.286 86 L C -0.487 176.319 176.870 -0.108 0.000 1.023 86 L CA -0.044 54.588 54.840 -0.346 0.000 0.812 86 L CB 1.291 42.963 42.059 -0.646 0.000 1.223 86 L HN 0.431 nan 8.230 nan 0.000 0.421 87 T N 4.192 118.718 114.554 -0.047 0.000 2.807 87 T HA 0.365 4.715 4.350 -0.000 0.000 0.279 87 T C -1.494 173.276 174.700 0.117 0.000 0.993 87 T CA -0.119 62.005 62.100 0.040 0.000 0.970 87 T CB 0.812 69.682 68.868 0.004 0.000 0.950 87 T HN 0.622 nan 8.240 nan 0.000 0.441 88 W N 3.641 124.930 121.300 -0.017 0.000 2.706 88 W HA 0.738 5.398 4.660 -0.000 0.000 0.346 88 W C -1.811 174.712 176.519 0.006 0.000 1.071 88 W CA -0.589 56.756 57.345 0.000 0.000 1.206 88 W CB 1.026 30.495 29.460 0.015 0.000 1.413 88 W HN 0.460 nan 8.180 nan 0.000 0.542 89 V N 6.802 126.039 119.914 -1.129 0.000 2.808 89 V HA 0.450 4.570 4.120 -0.000 0.000 0.308 89 V C -1.893 173.205 176.094 -1.661 0.000 1.099 89 V CA -2.034 59.617 62.300 -1.082 0.000 0.920 89 V CB 2.574 34.103 31.823 -0.489 0.000 1.014 89 V HN 0.480 nan 8.190 nan 0.000 0.425 90 P HA 0.079 nan 4.420 nan 0.000 0.274 90 P C -0.481 176.596 177.300 -0.372 0.000 1.246 90 P CA -0.403 62.239 63.100 -0.763 0.000 0.795 90 P CB 0.565 32.067 31.700 -0.330 0.000 1.006 91 N N 0.467 119.049 118.700 -0.196 0.000 2.359 91 N HA -0.066 4.674 4.740 -0.000 0.000 0.261 91 N C 1.260 176.680 175.510 -0.149 0.000 1.267 91 N CA 1.991 54.949 53.050 -0.154 0.000 0.864 91 N CB -0.503 37.888 38.487 -0.160 0.000 1.063 91 N HN 0.775 nan 8.380 nan 0.000 0.474 92 G N 1.324 110.044 108.800 -0.133 0.000 2.176 92 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.232 92 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.232 92 G C 0.095 174.927 174.900 -0.114 0.000 0.986 92 G CA 0.287 45.319 45.100 -0.114 0.000 0.643 92 G HN 0.975 nan 8.290 nan 0.000 0.522 93 A N 0.534 123.268 122.820 -0.143 0.000 2.340 93 A HA 0.741 5.061 4.320 -0.000 0.000 0.268 93 A C -1.570 175.947 177.584 -0.112 0.000 1.100 93 A CA -0.901 51.054 52.037 -0.138 0.000 0.803 93 A CB 0.180 19.066 19.000 -0.190 0.000 1.043 93 A HN 0.167 nan 8.150 nan 0.000 0.488 94 P HA 0.118 nan 4.420 nan 0.000 0.267 94 P C 0.688 177.943 177.300 -0.075 0.000 1.205 94 P CA -0.083 62.975 63.100 -0.070 0.000 0.765 94 P CB 0.711 32.377 31.700 -0.056 0.000 0.828 95 E N 2.915 123.076 120.200 -0.065 0.000 2.171 95 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 95 E C 1.640 178.207 176.600 -0.056 0.000 0.997 95 E CA 1.342 57.704 56.400 -0.063 0.000 0.810 95 E CB -0.175 29.495 29.700 -0.049 0.000 0.738 95 E HN 0.548 nan 8.360 nan 0.000 0.467 96 A N 0.879 123.671 122.820 -0.047 0.000 2.019 96 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 96 A C 2.320 179.878 177.584 -0.043 0.000 1.164 96 A CA 1.496 53.510 52.037 -0.039 0.000 0.644 96 A CB -0.580 18.401 19.000 -0.032 0.000 0.805 96 A HN 0.407 nan 8.150 nan 0.000 0.449 97 A N -0.688 122.098 122.820 -0.057 0.000 2.070 97 A HA 0.010 4.330 4.320 -0.000 0.000 0.220 97 A C 1.794 179.342 177.584 -0.061 0.000 1.159 97 A CA 1.308 53.309 52.037 -0.060 0.000 0.656 97 A CB -0.406 18.545 19.000 -0.081 0.000 0.800 97 A HN 0.377 nan 8.150 nan 0.000 0.453 98 L N 0.204 121.387 121.223 -0.067 0.000 2.349 98 L HA -0.093 4.247 4.340 -0.000 0.000 0.220 98 L C 2.190 179.036 176.870 -0.039 0.000 1.130 98 L CA 1.865 56.669 54.840 -0.060 0.000 0.791 98 L CB -1.154 40.870 42.059 -0.058 0.000 0.918 98 L HN 0.359 nan 8.230 nan 0.000 0.444 99 S N -0.968 114.712 115.700 -0.033 0.000 2.528 99 S HA 0.092 4.562 4.470 -0.000 0.000 0.219 99 S C 0.739 175.330 174.600 -0.015 0.000 0.985 99 S CA -0.173 58.013 58.200 -0.023 0.000 0.914 99 S CB -0.078 63.110 63.200 -0.020 0.000 0.776 99 S HN 0.430 nan 8.310 nan 0.000 0.526 100 N N 1.674 120.366 118.700 -0.014 0.000 2.434 100 N HA 0.191 4.931 4.740 -0.000 0.000 0.272 100 N C 0.530 176.048 175.510 0.014 0.000 1.040 100 N CA 0.065 53.115 53.050 -0.001 0.000 0.956 100 N CB 1.313 39.798 38.487 -0.004 0.000 1.108 100 N HN -0.064 nan 8.380 nan 0.000 0.481 101 T N 0.561 115.133 114.554 0.031 0.000 2.929 101 T HA -0.071 4.279 4.350 -0.000 0.000 0.271 101 T C 1.553 176.299 174.700 0.077 0.000 1.085 101 T CA 1.155 63.292 62.100 0.062 0.000 1.125 101 T CB 0.105 69.024 68.868 0.085 0.000 0.874 101 T HN 0.391 nan 8.240 nan 0.000 0.494 102 S N 1.175 116.908 115.700 0.055 0.000 2.561 102 S HA 0.107 4.577 4.470 -0.000 0.000 0.225 102 S C 0.655 175.292 174.600 0.061 0.000 0.977 102 S CA -0.014 58.220 58.200 0.056 0.000 0.926 102 S CB -0.183 63.041 63.200 0.040 0.000 0.769 102 S HN 0.584 nan 8.310 nan 0.000 0.533 103 N N 1.808 120.541 118.700 0.056 0.000 2.483 103 N HA 0.246 4.986 4.740 -0.000 0.000 0.269 103 N C -2.918 172.667 175.510 0.125 0.000 1.209 103 N CA -1.523 51.567 53.050 0.066 0.000 0.969 103 N CB 0.243 38.738 38.487 0.013 0.000 1.173 103 N HN -0.109 nan 8.380 nan 0.000 0.475 104 P HA -0.037 nan 4.420 nan 0.000 0.255 104 P C -1.125 176.289 177.300 0.191 0.000 1.173 104 P CA 0.658 63.891 63.100 0.221 0.000 0.780 104 P CB 0.177 32.079 31.700 0.337 0.000 0.758 105 T N 3.078 117.728 114.554 0.159 0.000 2.815 105 T HA 0.578 4.928 4.350 -0.000 0.000 0.289 105 T C -0.198 174.616 174.700 0.191 0.000 1.000 105 T CA -0.440 61.744 62.100 0.139 0.000 0.958 105 T CB 1.270 70.214 68.868 0.127 0.000 0.944 105 T HN 0.212 nan 8.240 nan 0.000 0.442 106 A N 3.724 126.625 122.820 0.135 0.000 2.260 106 A HA 0.632 4.952 4.320 -0.000 0.000 0.308 106 A C -0.675 177.036 177.584 0.212 0.000 1.254 106 A CA -0.511 51.639 52.037 0.189 0.000 0.874 106 A CB 0.041 19.125 19.000 0.140 0.000 1.153 106 A HN 0.875 nan 8.150 nan 0.000 0.527 107 Y N 1.969 122.322 120.300 0.089 0.000 2.359 107 Y HA 0.038 4.588 4.550 -0.000 0.000 0.330 107 Y C 1.186 177.157 175.900 0.119 0.000 1.143 107 Y CA 0.341 58.497 58.100 0.094 0.000 1.318 107 Y CB 0.657 39.152 38.460 0.059 0.000 1.234 107 Y HN 0.869 nan 8.280 nan 0.000 0.522 108 N N 3.894 122.702 118.700 0.179 0.000 2.301 108 N HA -0.076 4.664 4.740 -0.000 0.000 0.267 108 N C -0.950 174.603 175.510 0.071 0.000 1.304 108 N CA 0.570 53.687 53.050 0.111 0.000 0.851 108 N CB 0.243 38.751 38.487 0.036 0.000 1.070 108 N HN 0.517 nan 8.380 nan 0.000 0.483 109 K N 2.767 123.177 120.400 0.016 0.000 2.565 109 K HA 0.495 4.815 4.320 -0.000 0.000 0.249 109 K C -1.246 175.295 176.600 -0.098 0.000 0.958 109 K CA -0.808 55.469 56.287 -0.017 0.000 0.806 109 K CB 1.073 33.581 32.500 0.014 0.000 1.194 109 K HN 0.552 nan 8.250 nan 0.000 0.434 110 A N 4.229 126.975 122.820 -0.123 0.000 2.445 110 A HA 0.261 4.581 4.320 -0.000 0.000 0.242 110 A C -1.452 175.947 177.584 -0.308 0.000 1.075 110 A CA -0.756 51.164 52.037 -0.196 0.000 0.777 110 A CB -0.091 18.820 19.000 -0.148 0.000 1.013 110 A HN 0.788 nan 8.150 nan 0.000 0.493 111 P HA 0.237 nan 4.420 nan 0.000 0.252 111 P C -0.519 176.510 177.300 -0.453 0.000 1.218 111 P CA 0.493 63.271 63.100 -0.536 0.000 0.807 111 P CB 0.018 31.329 31.700 -0.649 0.000 1.072 112 F N -3.379 116.528 119.950 -0.072 0.000 3.122 112 F HA 0.574 5.101 4.527 -0.000 0.000 0.325 112 F C -1.274 174.520 175.800 -0.010 0.000 1.162 112 F CA -1.345 56.613 58.000 -0.070 0.000 0.876 112 F CB -0.053 38.912 39.000 -0.058 0.000 1.429 112 F HN -0.505 nan 8.300 nan 0.000 0.484 113 T N 1.785 116.579 114.554 0.400 0.000 2.792 113 T HA 0.507 4.856 4.350 -0.000 0.000 0.280 113 T C -0.773 174.057 174.700 0.218 0.000 0.990 113 T CA -0.593 61.686 62.100 0.298 0.000 0.960 113 T CB 1.336 70.407 68.868 0.338 0.000 0.939 113 T HN 0.649 nan 8.240 nan 0.000 0.439 114 R N 2.898 123.506 120.500 0.181 0.000 2.460 114 R HA 0.687 5.027 4.340 -0.000 0.000 0.303 114 R C -1.617 174.732 176.300 0.082 0.000 0.968 114 R CA -0.736 55.427 56.100 0.105 0.000 0.889 114 R CB 0.926 31.298 30.300 0.120 0.000 1.123 114 R HN 0.334 nan 8.270 nan 0.000 0.455 115 L N 1.544 122.798 121.223 0.052 0.000 2.424 115 L HA 0.563 4.903 4.340 -0.000 0.000 0.258 115 L C -1.017 175.835 176.870 -0.029 0.000 0.995 115 L CA -0.593 54.246 54.840 -0.002 0.000 0.821 115 L CB 2.040 44.067 42.059 -0.054 0.000 1.383 115 L HN 0.747 nan 8.230 nan 0.000 0.410 116 A N 3.629 126.413 122.820 -0.060 0.000 2.271 116 A HA 0.850 5.170 4.320 -0.000 0.000 0.317 116 A C -1.169 176.321 177.584 -0.157 0.000 1.245 116 A CA -0.343 51.650 52.037 -0.073 0.000 0.857 116 A CB 0.404 19.382 19.000 -0.036 0.000 1.175 116 A HN 0.593 nan 8.150 nan 0.000 0.512 117 L N 4.209 125.321 121.223 -0.185 0.000 2.354 117 L HA 0.599 4.939 4.340 -0.000 0.000 0.269 117 L C -2.234 174.583 176.870 -0.089 0.000 1.005 117 L CA -2.095 52.568 54.840 -0.294 0.000 0.819 117 L CB 2.889 44.664 42.059 -0.475 0.000 1.311 117 L HN 0.529 nan 8.230 nan 0.000 0.423 118 P HA 0.118 nan 4.420 nan 0.000 0.282 118 P C -1.209 176.226 177.300 0.224 0.000 1.259 118 P CA -0.536 62.635 63.100 0.119 0.000 0.826 118 P CB 0.977 32.752 31.700 0.125 0.000 1.064 119 Y N 0.795 121.157 120.300 0.104 0.000 2.683 119 Y HA 0.083 4.632 4.550 -0.000 0.000 0.340 119 Y C 1.119 177.042 175.900 0.037 0.000 1.245 119 Y CA 1.499 59.603 58.100 0.006 0.000 1.485 119 Y CB 0.441 38.883 38.460 -0.031 0.000 1.328 119 Y HN 0.357 nan 8.280 nan 0.000 0.603 120 T N 4.643 118.952 114.554 -0.408 0.000 3.326 120 T HA 0.383 4.732 4.350 -0.000 0.000 0.302 120 T C -0.260 174.236 174.700 -0.341 0.000 0.908 120 T CA 0.189 62.178 62.100 -0.184 0.000 0.933 120 T CB -0.475 68.428 68.868 0.059 0.000 1.194 120 T HN 0.817 nan 8.240 nan 0.000 0.585 121 A N 2.342 124.716 122.820 -0.743 0.000 2.332 121 A HA 0.581 4.901 4.320 -0.000 0.000 0.258 121 A C -1.146 176.285 177.584 -0.255 0.000 1.087 121 A CA -0.964 50.773 52.037 -0.501 0.000 0.802 121 A CB 0.361 18.997 19.000 -0.606 0.000 1.042 121 A HN 0.195 nan 8.150 nan 0.000 0.489 122 P HA 0.033 nan 4.420 nan 0.000 0.249 122 P C -0.192 176.920 177.300 -0.312 0.000 1.229 122 P CA 0.694 63.612 63.100 -0.303 0.000 0.788 122 P CB 0.024 31.500 31.700 -0.373 0.000 1.072 123 H N 0.410 119.499 119.070 0.032 0.000 2.483 123 H HA 0.229 4.785 4.556 -0.000 0.000 0.338 123 H C 1.660 177.047 175.328 0.099 0.000 1.152 123 H CA -0.457 55.614 56.048 0.038 0.000 1.264 123 H CB 1.656 31.408 29.762 -0.016 0.000 1.510 123 H HN 0.066 nan 8.280 nan 0.000 0.530 124 R N 0.516 121.094 120.500 0.130 0.000 2.189 124 R HA 0.125 4.465 4.340 -0.000 0.000 0.223 124 R C 0.016 176.296 176.300 -0.034 0.000 1.092 124 R CA 0.625 56.730 56.100 0.008 0.000 0.989 124 R CB 0.210 30.462 30.300 -0.079 0.000 0.876 124 R HN 0.186 nan 8.270 nan 0.000 0.457 125 V N 0.656 120.568 119.914 -0.004 0.000 3.204 125 V HA 0.357 4.477 4.120 -0.000 0.000 0.298 125 V C -1.232 174.753 176.094 -0.181 0.000 1.328 125 V CA -0.955 61.301 62.300 -0.073 0.000 1.035 125 V CB 2.737 34.425 31.823 -0.226 0.000 1.095 125 V HN 0.099 nan 8.190 nan 0.000 0.442 126 L N 2.402 123.384 121.223 -0.400 0.000 2.304 126 L HA 0.987 5.327 4.340 -0.000 0.000 0.268 126 L C -0.005 176.526 176.870 -0.566 0.000 1.010 126 L CA -0.643 53.708 54.840 -0.816 0.000 0.813 126 L CB 1.927 43.382 42.059 -1.007 0.000 1.315 126 L HN 0.778 nan 8.230 nan 0.000 0.445 127 A N -0.768 121.761 122.820 -0.484 0.000 2.413 127 A HA 0.577 4.897 4.320 -0.000 0.000 0.307 127 A C 0.254 178.020 177.584 0.304 0.000 1.087 127 A CA -0.054 52.021 52.037 0.063 0.000 0.750 127 A CB 1.497 20.636 19.000 0.232 0.000 1.296 127 A HN 0.802 nan 8.150 nan 0.000 0.423 128 T N -1.803 112.914 114.554 0.272 0.000 3.057 128 T HA 0.318 4.668 4.350 -0.000 0.000 0.254 128 T C 0.357 175.160 174.700 0.172 0.000 1.094 128 T CA 0.803 63.044 62.100 0.236 0.000 1.088 128 T CB -0.142 68.804 68.868 0.129 0.000 0.934 128 T HN 1.472 nan 8.240 nan 0.000 0.497 129 V N 0.405 120.412 119.914 0.155 0.000 2.808 129 V HA 0.684 4.804 4.120 -0.000 0.000 0.308 129 V C -2.372 173.860 176.094 0.229 0.000 1.099 129 V CA -1.384 60.999 62.300 0.139 0.000 0.920 129 V CB 2.340 34.194 31.823 0.050 0.000 1.014 129 V HN 0.403 nan 8.190 nan 0.000 0.425 130 Y N 4.373 124.714 120.300 0.068 0.000 2.333 130 Y HA 0.502 5.052 4.550 -0.000 0.000 0.324 130 Y C -0.235 175.682 175.900 0.029 0.000 1.033 130 Y CA -0.702 57.441 58.100 0.071 0.000 1.224 130 Y CB 1.672 40.164 38.460 0.054 0.000 1.120 130 Y HN 0.810 nan 8.280 nan 0.000 0.457 131 D N 4.153 124.399 120.400 -0.256 0.000 2.671 131 D HA 0.230 4.870 4.640 -0.000 0.000 0.228 131 D C 0.335 176.454 176.300 -0.303 0.000 1.102 131 D CA 0.361 54.237 54.000 -0.206 0.000 1.044 131 D CB -0.204 40.515 40.800 -0.135 0.000 1.113 131 D HN 0.715 nan 8.370 nan 0.000 0.480 132 G N 0.462 109.132 108.800 -0.217 0.000 2.395 132 G HA2 0.212 4.172 3.960 -0.000 0.000 0.283 132 G HA3 0.212 4.172 3.960 -0.000 0.000 0.283 132 G C 1.132 176.027 174.900 -0.008 0.000 1.178 132 G CA -0.514 44.527 45.100 -0.098 0.000 0.837 132 G HN 0.259 nan 8.290 nan 0.000 0.518 133 T N 1.384 115.937 114.554 -0.001 0.000 2.915 133 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 133 T C 1.557 176.285 174.700 0.047 0.000 1.071 133 T CA 1.936 64.045 62.100 0.015 0.000 1.132 133 T CB -0.063 68.813 68.868 0.012 0.000 0.878 133 T HN 0.748 nan 8.240 nan 0.000 0.479 134 N N -0.626 118.123 118.700 0.082 0.000 2.707 134 N HA 0.080 4.820 4.740 -0.000 0.000 0.330 134 N C 0.487 176.104 175.510 0.178 0.000 0.667 134 N CA 0.477 53.608 53.050 0.135 0.000 1.417 134 N CB 0.233 38.801 38.487 0.135 0.000 1.416 134 N HN 0.130 nan 8.380 nan 0.000 1.551 135 K N -0.827 119.666 120.400 0.155 0.000 3.423 135 K HA -0.174 4.146 4.320 -0.000 0.000 0.275 135 K C -1.360 175.230 176.600 -0.017 0.000 1.344 135 K CA 0.362 56.716 56.287 0.111 0.000 0.911 135 K CB -2.160 30.425 32.500 0.140 0.000 1.503 135 K HN 0.412 nan 8.250 nan 0.000 0.499 136 Y N 1.999 122.308 120.300 0.015 0.000 2.408 136 Y HA 0.451 5.001 4.550 -0.000 0.000 0.324 136 Y C 1.656 177.558 175.900 0.003 0.000 1.302 136 Y CA 0.586 58.684 58.100 -0.002 0.000 1.384 136 Y CB 1.171 39.626 38.460 -0.008 0.000 1.367 136 Y HN 0.263 nan 8.280 nan 0.000 0.525 156 Q N 1.409 121.234 119.800 0.042 0.000 2.365 156 Q HA 0.805 5.145 4.340 -0.000 0.000 0.269 156 Q C -1.582 174.415 176.000 -0.005 0.000 1.061 156 Q CA -0.771 55.046 55.803 0.023 0.000 0.816 156 Q CB 1.416 30.176 28.738 0.038 0.000 1.325 156 Q HN 0.337 nan 8.270 nan 0.000 0.446 157 L N 4.780 125.956 121.223 -0.079 0.000 2.325 157 L HA 0.645 4.985 4.340 -0.000 0.000 0.278 157 L C -2.220 174.348 176.870 -0.504 0.000 1.023 157 L CA -2.083 52.610 54.840 -0.246 0.000 0.811 157 L CB 1.353 43.353 42.059 -0.099 0.000 1.249 157 L HN 0.679 nan 8.230 nan 0.000 0.431 158 P HA 0.035 nan 4.420 nan 0.000 0.265 158 P C -0.040 176.875 177.300 -0.642 0.000 1.187 158 P CA 0.142 62.664 63.100 -0.963 0.000 0.766 158 P CB 0.650 31.464 31.700 -1.478 0.000 0.820 159 A N 2.841 125.426 122.820 -0.392 0.000 2.070 159 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 159 A C 1.955 179.473 177.584 -0.110 0.000 1.159 159 A CA 1.899 53.811 52.037 -0.208 0.000 0.656 159 A CB -1.350 17.545 19.000 -0.176 0.000 0.800 159 A HN 0.595 nan 8.150 nan 0.000 0.453 160 S N -1.021 114.629 115.700 -0.085 0.000 2.515 160 S HA 0.053 4.523 4.470 -0.000 0.000 0.231 160 S C 0.215 174.993 174.600 0.297 0.000 0.987 160 S CA 0.006 58.265 58.200 0.099 0.000 0.936 160 S CB -0.471 62.862 63.200 0.221 0.000 0.766 160 S HN 0.258 nan 8.310 nan 0.000 0.528 161 F N 4.502 124.417 119.950 -0.059 0.000 2.652 161 F HA 0.443 4.970 4.527 -0.000 0.000 0.352 161 F C 0.612 176.404 175.800 -0.013 0.000 1.259 161 F CA -1.759 56.212 58.000 -0.048 0.000 1.249 161 F CB -1.608 37.362 39.000 -0.050 0.000 1.628 161 F HN 0.474 nan 8.300 nan 0.000 0.654 162 N N -1.006 117.746 118.700 0.088 0.000 2.825 162 N HA 0.284 5.024 4.740 -0.000 0.000 0.253 162 N C -1.306 174.184 175.510 -0.034 0.000 1.426 162 N CA -0.836 52.278 53.050 0.108 0.000 0.851 162 N CB 0.767 39.302 38.487 0.081 0.000 1.470 162 N HN 0.053 nan 8.380 nan 0.000 0.517 163 Y N 0.019 120.358 120.300 0.064 0.000 2.751 163 Y HA 0.542 5.092 4.550 -0.000 0.000 0.289 163 Y C 1.209 177.266 175.900 0.261 0.000 1.110 163 Y CA 0.365 58.534 58.100 0.116 0.000 1.251 163 Y CB 0.252 38.791 38.460 0.132 0.000 1.178 163 Y HN 1.074 nan 8.280 nan 0.000 0.540 164 G N 0.872 109.789 108.800 0.195 0.000 2.660 164 G HA2 0.157 4.117 3.960 -0.000 0.000 0.215 164 G HA3 0.157 4.117 3.960 -0.000 0.000 0.215 164 G C -0.931 173.988 174.900 0.033 0.000 1.345 164 G CA -0.549 44.563 45.100 0.020 0.000 0.877 164 G HN 0.710 nan 8.290 nan 0.000 0.549 165 A N -0.906 121.823 122.820 -0.152 0.000 2.572 165 A HA 0.922 5.242 4.320 -0.000 0.000 0.295 165 A C -0.169 177.428 177.584 0.022 0.000 1.072 165 A CA 0.053 52.080 52.037 -0.017 0.000 0.691 165 A CB 1.273 20.230 19.000 -0.072 0.000 1.291 165 A HN 2.240 nan 8.150 nan 0.000 0.404 166 I N -1.689 118.958 120.570 0.129 0.000 2.846 166 I HA 0.857 5.027 4.170 -0.000 0.000 0.307 166 I C -0.677 175.471 176.117 0.053 0.000 1.053 166 I CA -0.768 60.606 61.300 0.123 0.000 1.050 166 I CB 2.143 40.238 38.000 0.158 0.000 1.239 166 I HN 0.757 nan 8.210 nan 0.000 0.439 167 Q N 3.051 122.854 119.800 0.005 0.000 2.353 167 Q HA 0.807 5.147 4.340 -0.000 0.000 0.275 167 Q C -2.000 173.962 176.000 -0.062 0.000 1.029 167 Q CA -0.651 55.139 55.803 -0.020 0.000 0.848 167 Q CB 2.696 31.420 28.738 -0.023 0.000 1.390 167 Q HN 1.082 nan 8.270 nan 0.000 0.401 168 A N 2.227 125.012 122.820 -0.058 0.000 2.588 168 A HA 0.308 4.628 4.320 -0.000 0.000 0.290 168 A C -0.169 177.395 177.584 -0.033 0.000 1.136 168 A CA -0.483 51.517 52.037 -0.062 0.000 0.681 168 A CB 1.402 20.357 19.000 -0.074 0.000 1.282 168 A HN 0.849 nan 8.150 nan 0.000 0.421 169 Q N -0.802 118.989 119.800 -0.014 0.000 2.135 169 Q HA 0.138 4.478 4.340 -0.000 0.000 0.204 169 Q C 0.584 176.564 176.000 -0.032 0.000 0.981 169 Q CA 1.673 57.468 55.803 -0.013 0.000 0.856 169 Q CB -0.018 28.723 28.738 0.005 0.000 0.902 169 Q HN 0.995 nan 8.270 nan 0.000 0.425 170 A N 0.080 122.856 122.820 -0.073 0.000 2.540 170 A HA 0.551 4.871 4.320 -0.000 0.000 0.297 170 A C -1.396 175.999 177.584 -0.315 0.000 1.056 170 A CA -0.654 51.270 52.037 -0.189 0.000 0.700 170 A CB 1.243 20.112 19.000 -0.220 0.000 1.280 170 A HN 0.168 nan 8.150 nan 0.000 0.398 171 I N 3.786 124.187 120.570 -0.283 0.000 2.359 171 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 171 I C 0.463 176.433 176.117 -0.245 0.000 1.018 171 I CA -0.625 60.545 61.300 -0.217 0.000 1.173 171 I CB 1.132 39.074 38.000 -0.097 0.000 1.326 171 I HN 0.814 nan 8.210 nan 0.000 0.462 172 H N 3.896 122.984 119.070 0.030 0.000 2.465 172 H HA 0.246 4.802 4.556 -0.000 0.000 0.289 172 H C 0.233 175.552 175.328 -0.015 0.000 1.022 172 H CA 0.567 56.619 56.048 0.007 0.000 1.340 172 H CB 0.698 30.467 29.762 0.011 0.000 1.437 172 H HN 0.559 nan 8.280 nan 0.000 0.539 173 E N 0.183 120.426 120.200 0.073 0.000 2.352 173 E HA 0.370 4.720 4.350 -0.000 0.000 0.280 173 E C -1.969 174.596 176.600 -0.058 0.000 0.930 173 E CA -0.737 55.661 56.400 -0.002 0.000 0.765 173 E CB 2.125 31.825 29.700 -0.001 0.000 1.219 173 E HN -0.022 nan 8.360 nan 0.000 0.434 174 L N 5.179 126.342 121.223 -0.100 0.000 2.441 174 L HA 0.519 4.859 4.340 -0.000 0.000 0.270 174 L C -2.109 174.696 176.870 -0.108 0.000 0.973 174 L CA -0.292 54.476 54.840 -0.120 0.000 0.842 174 L CB 1.306 43.257 42.059 -0.180 0.000 1.239 174 L HN 0.545 nan 8.230 nan 0.000 0.406 175 L N 5.306 126.452 121.223 -0.129 0.000 2.334 175 L HA 0.785 5.125 4.340 -0.000 0.000 0.273 175 L C -0.757 176.160 176.870 0.078 0.000 1.013 175 L CA -1.085 53.708 54.840 -0.079 0.000 0.816 175 L CB 2.117 43.997 42.059 -0.299 0.000 1.278 175 L HN 0.383 nan 8.230 nan 0.000 0.431 176 V N 2.835 122.860 119.914 0.185 0.000 2.789 176 V HA 0.562 4.682 4.120 -0.000 0.000 0.311 176 V C -0.758 175.374 176.094 0.063 0.000 1.073 176 V CA -0.548 61.830 62.300 0.130 0.000 0.921 176 V CB 2.781 34.603 31.823 -0.001 0.000 1.009 176 V HN 0.705 nan 8.190 nan 0.000 0.426 177 R N 4.853 125.263 120.500 -0.149 0.000 2.502 177 R HA 0.560 4.900 4.340 -0.000 0.000 0.300 177 R C -1.085 175.025 176.300 -0.317 0.000 0.984 177 R CA -0.659 55.179 56.100 -0.437 0.000 0.882 177 R CB 1.732 31.375 30.300 -1.095 0.000 1.180 177 R HN 0.720 nan 8.270 nan 0.000 0.444 178 M N 4.510 123.950 119.600 -0.267 0.000 2.146 178 M HA 0.245 4.725 4.480 -0.000 0.000 0.352 178 M C -0.197 176.004 176.300 -0.164 0.000 1.343 178 M CA 0.138 55.318 55.300 -0.199 0.000 1.115 178 M CB 0.794 33.299 32.600 -0.159 0.000 1.657 178 M HN 0.054 nan 8.290 nan 0.000 0.471 179 K N 3.582 123.912 120.400 -0.118 0.000 2.221 179 K HA 0.457 4.777 4.320 -0.000 0.000 0.258 179 K C 0.073 176.674 176.600 0.002 0.000 0.944 179 K CA -0.589 55.657 56.287 -0.069 0.000 0.823 179 K CB 1.681 34.145 32.500 -0.060 0.000 1.113 179 K HN 0.609 nan 8.250 nan 0.000 0.431 180 R N -0.392 120.130 120.500 0.037 0.000 3.525 180 R HA -0.197 4.143 4.340 -0.000 0.000 0.276 180 R C -0.114 176.277 176.300 0.151 0.000 1.116 180 R CA 0.756 56.920 56.100 0.108 0.000 0.745 180 R CB -2.323 28.086 30.300 0.181 0.000 1.185 180 R HN 0.758 nan 8.270 nan 0.000 0.454 181 A N 1.403 124.275 122.820 0.086 0.000 2.511 181 A HA 0.228 4.548 4.320 -0.000 0.000 0.242 181 A C 0.376 178.040 177.584 0.135 0.000 1.069 181 A CA 0.394 52.497 52.037 0.109 0.000 0.763 181 A CB 0.272 19.297 19.000 0.041 0.000 1.001 181 A HN 0.365 nan 8.150 nan 0.000 0.498 182 E N 0.892 121.213 120.200 0.201 0.000 2.256 182 E HA 0.514 4.864 4.350 -0.000 0.000 0.268 182 E C -1.695 174.938 176.600 0.056 0.000 0.877 182 E CA -0.700 55.751 56.400 0.085 0.000 0.757 182 E CB 1.836 31.651 29.700 0.192 0.000 1.183 182 E HN 0.404 nan 8.360 nan 0.000 0.418 183 L N 3.111 124.224 121.223 -0.183 0.000 2.346 183 L HA 0.515 4.855 4.340 -0.000 0.000 0.276 183 L C -1.335 175.331 176.870 -0.339 0.000 1.006 183 L CA -0.741 54.050 54.840 -0.081 0.000 0.817 183 L CB 0.788 42.843 42.059 -0.006 0.000 1.272 183 L HN 0.518 nan 8.230 nan 0.000 0.421 184 Y N -0.053 120.355 120.300 0.181 0.000 2.512 184 Y HA 0.452 5.002 4.550 -0.000 0.000 0.348 184 Y C 0.279 176.283 175.900 0.175 0.000 0.990 184 Y CA -1.080 57.128 58.100 0.180 0.000 1.033 184 Y CB 1.836 40.439 38.460 0.238 0.000 1.259 184 Y HN 0.547 nan 8.280 nan 0.000 0.461 185 C N 2.946 122.419 119.300 0.288 0.000 2.594 185 C HA -0.119 4.341 4.460 -0.000 0.000 0.258 185 C C -2.184 172.871 174.990 0.109 0.000 1.074 185 C CA -1.639 57.494 59.018 0.191 0.000 2.731 185 C CB -2.376 25.505 27.740 0.236 0.000 1.633 185 C HN 0.430 nan 8.230 nan 0.000 0.391 186 P HA 0.275 nan 4.420 nan 0.000 0.267 186 P C 0.118 177.439 177.300 0.035 0.000 1.200 186 P CA 0.814 63.944 63.100 0.049 0.000 0.772 186 P CB 0.647 32.370 31.700 0.039 0.000 0.855 187 R N 1.641 122.155 120.500 0.025 0.000 2.867 187 R HA 0.549 4.889 4.340 -0.000 0.000 0.268 187 R C -2.453 173.857 176.300 0.018 0.000 1.014 187 R CA -2.218 53.892 56.100 0.017 0.000 0.946 187 R CB 0.161 30.466 30.300 0.008 0.000 1.208 187 R HN 0.290 nan 8.270 nan 0.000 0.477 188 P HA -0.014 nan 4.420 nan 0.000 0.264 188 P C -0.978 176.335 177.300 0.021 0.000 1.183 188 P CA 0.279 63.389 63.100 0.017 0.000 0.763 188 P CB 0.486 32.195 31.700 0.015 0.000 0.807 189 L N 4.102 125.338 121.223 0.022 0.000 2.376 189 L HA 0.399 4.739 4.340 -0.000 0.000 0.275 189 L C -1.297 175.587 176.870 0.024 0.000 0.987 189 L CA -0.953 53.903 54.840 0.028 0.000 0.828 189 L CB 1.367 43.441 42.059 0.025 0.000 1.249 189 L HN 0.170 nan 8.230 nan 0.000 0.409 190 L N 3.564 124.806 121.223 0.031 0.000 2.329 190 L HA 0.665 5.005 4.340 -0.000 0.000 0.279 190 L C 0.493 177.351 176.870 -0.020 0.000 1.014 190 L CA -0.162 54.684 54.840 0.010 0.000 0.814 190 L CB 1.577 43.646 42.059 0.017 0.000 1.257 190 L HN 0.667 nan 8.230 nan 0.000 0.424 191 A N 3.625 126.418 122.820 -0.046 0.000 2.249 191 A HA 0.452 4.771 4.320 -0.000 0.000 0.281 191 A C 0.231 177.720 177.584 -0.159 0.000 1.127 191 A CA -0.505 51.478 52.037 -0.089 0.000 0.833 191 A CB 0.252 19.211 19.000 -0.069 0.000 1.140 191 A HN 0.623 nan 8.150 nan 0.000 0.502 192 I N 0.380 120.797 120.570 -0.255 0.000 2.710 192 I HA 0.030 4.200 4.170 -0.000 0.000 0.286 192 I C 0.733 176.673 176.117 -0.294 0.000 1.181 192 I CA 0.267 61.351 61.300 -0.361 0.000 1.430 192 I CB 0.590 38.213 38.000 -0.628 0.000 1.367 192 I HN 0.778 nan 8.210 nan 0.000 0.577 193 K N 6.266 126.538 120.400 -0.214 0.000 2.451 193 K HA 0.144 4.464 4.320 -0.000 0.000 0.280 193 K C -1.220 175.301 176.600 -0.131 0.000 1.020 193 K CA -0.210 56.000 56.287 -0.128 0.000 1.008 193 K CB 0.578 33.033 32.500 -0.075 0.000 0.917 193 K HN 0.360 nan 8.250 nan 0.000 0.478 194 V N 5.518 125.394 119.914 -0.063 0.000 2.383 194 V HA 0.106 4.226 4.120 -0.000 0.000 0.275 194 V C 0.827 176.943 176.094 0.037 0.000 1.036 194 V CA -0.402 61.904 62.300 0.009 0.000 0.889 194 V CB 1.172 33.022 31.823 0.044 0.000 0.985 194 V HN 1.070 nan 8.190 nan 0.000 0.459 195 T N 2.320 116.915 114.554 0.070 0.000 2.939 195 T HA -0.013 4.337 4.350 -0.000 0.000 0.254 195 T C 1.255 175.987 174.700 0.054 0.000 1.041 195 T CA 0.722 62.855 62.100 0.055 0.000 1.142 195 T CB 0.180 69.085 68.868 0.061 0.000 0.874 195 T HN 0.580 nan 8.240 nan 0.000 0.452 196 S N 0.897 116.640 115.700 0.072 0.000 2.572 196 S HA -0.011 4.459 4.470 -0.000 0.000 0.267 196 S C 1.278 175.900 174.600 0.037 0.000 1.361 196 S CA -0.190 58.040 58.200 0.049 0.000 1.009 196 S CB 0.806 64.035 63.200 0.049 0.000 0.888 196 S HN 0.285 nan 8.310 nan 0.000 0.553 197 Q N 0.825 120.640 119.800 0.025 0.000 2.291 197 Q HA -0.068 4.272 4.340 -0.000 0.000 0.205 197 Q C 0.784 176.796 176.000 0.020 0.000 0.970 197 Q CA 2.204 58.019 55.803 0.019 0.000 0.876 197 Q CB 0.113 28.858 28.738 0.013 0.000 0.935 197 Q HN 0.823 nan 8.270 nan 0.000 0.455 198 D N -2.634 117.780 120.400 0.024 0.000 2.760 198 D HA 0.174 4.814 4.640 -0.000 0.000 0.285 198 D C 0.093 176.414 176.300 0.035 0.000 1.178 198 D CA 0.016 54.030 54.000 0.024 0.000 1.031 198 D CB 0.302 41.111 40.800 0.015 0.000 1.544 198 D HN -0.065 nan 8.370 nan 0.000 0.468 199 R N -1.373 119.152 120.500 0.041 0.000 2.774 199 R HA 0.393 4.733 4.340 -0.000 0.000 0.272 199 R C -1.809 174.548 176.300 0.095 0.000 1.000 199 R CA -0.934 55.203 56.100 0.061 0.000 0.906 199 R CB 2.217 32.536 30.300 0.032 0.000 1.227 199 R HN 0.042 nan 8.270 nan 0.000 0.468 200 Y N 2.441 122.739 120.300 -0.004 0.000 2.452 200 Y HA 0.269 4.819 4.550 -0.000 0.000 0.348 200 Y C -0.818 175.078 175.900 -0.006 0.000 0.985 200 Y CA -0.122 57.974 58.100 -0.007 0.000 1.214 200 Y CB 0.520 38.974 38.460 -0.010 0.000 1.136 200 Y HN 0.209 nan 8.280 nan 0.000 0.523 201 K N 6.903 127.027 120.400 -0.461 0.000 2.164 201 K HA 0.381 4.701 4.320 -0.000 0.000 0.258 201 K C -0.875 175.393 176.600 -0.554 0.000 0.951 201 K CA -0.909 55.148 56.287 -0.383 0.000 0.844 201 K CB 1.936 34.321 32.500 -0.192 0.000 1.099 201 K HN 0.779 nan 8.250 nan 0.000 0.435 202 Q N 0.661 120.245 119.800 -0.360 0.000 2.565 202 Q HA 0.326 4.666 4.340 -0.000 0.000 0.294 202 Q C -1.277 174.645 176.000 -0.131 0.000 1.005 202 Q CA -1.211 54.430 55.803 -0.271 0.000 0.771 202 Q CB 1.574 30.155 28.738 -0.263 0.000 1.486 202 Q HN 0.297 nan 8.270 nan 0.000 0.422 203 K N 1.760 122.108 120.400 -0.086 0.000 2.338 203 K HA 0.286 4.605 4.320 -0.000 0.000 0.290 203 K C -0.816 175.764 176.600 -0.034 0.000 1.069 203 K CA -0.128 56.128 56.287 -0.051 0.000 0.941 203 K CB 0.225 32.703 32.500 -0.037 0.000 1.023 203 K HN 0.497 nan 8.250 nan 0.000 0.477 204 I N 6.424 126.977 120.570 -0.029 0.000 2.440 204 I HA 0.163 4.333 4.170 -0.000 0.000 0.294 204 I C 0.859 176.970 176.117 -0.011 0.000 0.995 204 I CA -1.057 60.234 61.300 -0.015 0.000 1.306 204 I CB 1.165 39.157 38.000 -0.013 0.000 1.407 204 I HN 0.578 nan 8.210 nan 0.000 0.501 205 I N 3.291 123.858 120.570 -0.005 0.000 2.815 205 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 205 I C 0.009 176.124 176.117 -0.003 0.000 1.209 205 I CA 0.170 61.467 61.300 -0.004 0.000 1.431 205 I CB 0.346 38.345 38.000 -0.000 0.000 1.351 205 I HN 0.649 nan 8.210 nan 0.000 0.585 206 A N 5.773 128.591 122.820 -0.004 0.000 2.574 206 A HA 0.758 5.078 4.320 -0.000 0.000 0.297 206 A C -2.429 175.153 177.584 -0.003 0.000 1.062 206 A CA -1.104 50.930 52.037 -0.004 0.000 0.686 206 A CB 0.670 19.666 19.000 -0.006 0.000 1.285 206 A HN 0.805 nan 8.150 nan 0.000 0.403 207 P HA 0.508 nan 4.420 nan 0.000 0.272 207 P C 0.339 177.638 177.300 -0.003 0.000 1.223 207 P CA 0.130 63.229 63.100 -0.002 0.000 0.784 207 P CB 0.849 32.548 31.700 -0.001 0.000 0.923 208 A N 0.000 122.818 122.820 -0.003 0.000 2.254 208 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 208 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 208 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486