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 1zbe_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 0.000 174.710 174.700 0.017 0.000 1.109 1 T CA 0.000 62.111 62.100 0.019 0.000 1.349 1 T CB 0.000 68.876 68.868 0.014 0.000 0.612 2 T N 0.803 115.365 114.554 0.014 0.000 2.934 2 T HA 0.927 5.277 4.350 -0.000 0.000 0.283 2 T C 0.057 174.763 174.700 0.010 0.000 1.005 2 T CA -0.709 61.399 62.100 0.012 0.000 1.041 2 T CB 1.739 70.614 68.868 0.011 0.000 1.042 2 T HN 0.786 nan 8.240 nan 0.000 0.505 3 T N -1.450 113.110 114.554 0.009 0.000 2.711 3 T HA 0.430 4.780 4.350 -0.000 0.000 0.302 3 T C -0.609 174.096 174.700 0.008 0.000 1.373 3 T CA -1.014 61.091 62.100 0.008 0.000 1.000 3 T CB 0.991 69.864 68.868 0.008 0.000 1.483 3 T HN 0.510 nan 8.240 nan 0.000 0.499 4 T N 1.783 116.341 114.554 0.007 0.000 3.579 4 T HA 0.388 4.738 4.350 -0.000 0.000 0.328 4 T C 1.760 176.464 174.700 0.007 0.000 1.481 4 T CA -0.061 62.043 62.100 0.007 0.000 1.144 4 T CB -0.130 68.742 68.868 0.006 0.000 1.205 4 T HN 0.876 nan 8.240 nan 0.000 0.812 5 G N 2.417 111.221 108.800 0.008 0.000 2.596 5 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.223 5 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.223 5 G C 1.364 176.269 174.900 0.008 0.000 1.120 5 G CA 0.948 46.053 45.100 0.008 0.000 0.752 5 G HN 0.552 nan 8.290 nan 0.000 0.596 6 E N 0.797 121.002 120.200 0.007 0.000 2.160 6 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 6 E C 2.841 179.445 176.600 0.008 0.000 0.991 6 E CA 1.330 57.734 56.400 0.007 0.000 0.810 6 E CB -0.271 29.433 29.700 0.007 0.000 0.742 6 E HN 0.605 nan 8.360 nan 0.000 0.466 7 S N -0.112 115.593 115.700 0.007 0.000 2.469 7 S HA 0.018 4.488 4.470 -0.000 0.000 0.238 7 S C 1.605 176.210 174.600 0.009 0.000 0.998 7 S CA 0.622 58.827 58.200 0.008 0.000 0.957 7 S CB -0.174 63.031 63.200 0.007 0.000 0.764 7 S HN 0.401 nan 8.310 nan 0.000 0.514 8 A N 0.057 122.882 122.820 0.009 0.000 2.979 8 A HA -0.169 4.151 4.320 -0.000 0.000 0.260 8 A C -0.059 177.531 177.584 0.010 0.000 1.282 8 A CA 0.961 53.004 52.037 0.010 0.000 0.971 8 A CB -2.546 16.461 19.000 0.012 0.000 1.124 8 A HN 0.601 nan 8.150 nan 0.000 0.826 9 D N 0.741 121.146 120.400 0.009 0.000 2.390 9 D HA 0.455 5.095 4.640 -0.000 0.000 0.249 9 D C -1.933 174.372 176.300 0.008 0.000 1.144 9 D CA -0.659 53.346 54.000 0.009 0.000 0.880 9 D CB 0.415 41.219 40.800 0.007 0.000 1.182 9 D HN 0.314 nan 8.370 nan 0.000 0.451 10 P HA 0.082 nan 4.420 nan 0.000 0.266 10 P C -0.803 176.501 177.300 0.006 0.000 1.195 10 P CA -0.129 62.975 63.100 0.008 0.000 0.768 10 P CB 0.681 32.386 31.700 0.007 0.000 0.838 11 V N 3.035 122.952 119.914 0.006 0.000 2.524 11 V HA 0.327 4.447 4.120 -0.000 0.000 0.297 11 V C -0.321 175.776 176.094 0.004 0.000 1.035 11 V CA -0.364 61.939 62.300 0.005 0.000 0.867 11 V CB 2.125 33.952 31.823 0.007 0.000 1.004 11 V HN 0.475 nan 8.190 nan 0.000 0.426 12 T N 3.036 117.590 114.554 0.000 0.000 2.912 12 T HA 0.428 4.778 4.350 -0.000 0.000 0.326 12 T C 0.276 174.972 174.700 -0.007 0.000 1.080 12 T CA -0.461 61.638 62.100 -0.002 0.000 1.000 12 T CB 1.070 69.934 68.868 -0.006 0.000 1.008 12 T HN 0.868 nan 8.240 nan 0.000 0.473 13 T N 0.699 115.251 114.554 -0.004 0.000 2.816 13 T HA 0.728 5.078 4.350 -0.000 0.000 0.282 13 T C 0.454 175.137 174.700 -0.029 0.000 0.993 13 T CA -0.714 61.379 62.100 -0.012 0.000 0.994 13 T CB 1.179 70.050 68.868 0.005 0.000 1.025 13 T HN 0.571 nan 8.240 nan 0.000 0.529 14 T N -2.405 112.112 114.554 -0.061 0.000 2.906 14 T HA 0.451 4.801 4.350 -0.000 0.000 0.295 14 T C 1.351 175.929 174.700 -0.202 0.000 1.075 14 T CA -0.331 61.711 62.100 -0.097 0.000 1.005 14 T CB 1.295 70.111 68.868 -0.087 0.000 1.136 14 T HN 1.015 nan 8.240 nan 0.000 0.498 15 V N -1.155 118.602 119.914 -0.261 0.000 3.026 15 V HA -0.028 4.092 4.120 -0.000 0.000 0.265 15 V C 1.976 177.688 176.094 -0.638 0.000 1.121 15 V CA 1.526 63.477 62.300 -0.581 0.000 1.142 15 V CB -1.408 30.198 31.823 -0.363 0.000 0.730 15 V HN 0.861 nan 8.190 nan 0.000 0.503 16 E N 1.518 121.522 120.200 -0.325 0.000 2.204 16 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 16 E C 1.950 178.419 176.600 -0.218 0.000 0.990 16 E CA 1.376 57.643 56.400 -0.221 0.000 0.821 16 E CB -0.546 29.079 29.700 -0.125 0.000 0.750 16 E HN 0.700 nan 8.360 nan 0.000 0.477 17 N N -0.307 118.246 118.700 -0.245 0.000 2.192 17 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 17 N C 0.644 176.138 175.510 -0.027 0.000 1.013 17 N CA 1.307 54.290 53.050 -0.111 0.000 0.863 17 N CB -0.147 38.314 38.487 -0.045 0.000 0.990 17 N HN 0.499 nan 8.380 nan 0.000 0.430 18 Y N -4.311 115.988 120.300 -0.000 0.000 2.713 18 Y HA 0.618 5.168 4.550 -0.000 0.000 0.269 18 Y C 0.979 176.879 175.900 -0.000 0.000 1.106 18 Y CA -0.476 57.623 58.100 -0.000 0.000 1.174 18 Y CB 0.169 38.629 38.460 0.000 0.000 1.186 18 Y HN -0.056 nan 8.280 nan 0.000 0.555 19 G N -0.244 108.548 108.800 -0.013 0.000 2.144 19 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.218 19 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.218 19 G C 0.423 175.306 174.900 -0.028 0.000 0.988 19 G CA -0.277 44.828 45.100 0.009 0.000 0.659 19 G HN 0.996 nan 8.290 nan 0.000 0.522 20 G N -0.906 107.810 108.800 -0.141 0.000 2.531 20 G HA2 0.570 4.530 3.960 -0.000 0.000 0.313 20 G HA3 0.570 4.530 3.960 -0.000 0.000 0.313 20 G C -1.210 173.634 174.900 -0.093 0.000 1.238 20 G CA -0.224 44.815 45.100 -0.102 0.000 0.994 20 G HN 0.155 nan 8.290 nan 0.000 0.493 21 D N -0.691 119.673 120.400 -0.061 0.000 2.408 21 D HA 0.473 5.113 4.640 -0.000 0.000 0.243 21 D C -0.108 176.161 176.300 -0.051 0.000 1.075 21 D CA -0.071 53.899 54.000 -0.049 0.000 0.832 21 D CB 1.439 42.222 40.800 -0.028 0.000 1.162 21 D HN 0.149 nan 8.370 nan 0.000 0.515 22 T N 3.424 117.945 114.554 -0.056 0.000 2.884 22 T HA 0.171 4.521 4.350 -0.000 0.000 0.298 22 T C 0.380 175.060 174.700 -0.034 0.000 0.998 22 T CA -0.572 61.500 62.100 -0.048 0.000 1.124 22 T CB 0.777 69.614 68.868 -0.051 0.000 0.931 22 T HN 0.215 nan 8.240 nan 0.000 0.531 23 Q N 1.473 121.257 119.800 -0.027 0.000 2.173 23 Q HA 0.507 4.847 4.340 -0.000 0.000 0.186 23 Q C -0.003 175.982 176.000 -0.025 0.000 1.018 23 Q CA -0.725 55.064 55.803 -0.023 0.000 1.064 23 Q CB 0.535 29.263 28.738 -0.017 0.000 1.130 23 Q HN 0.365 nan 8.270 nan 0.000 0.553 24 V N 1.304 121.204 119.914 -0.024 0.000 2.567 24 V HA 0.163 4.283 4.120 -0.000 0.000 0.289 24 V C -0.499 175.576 176.094 -0.032 0.000 1.049 24 V CA -0.234 62.050 62.300 -0.028 0.000 0.969 24 V CB 1.361 33.170 31.823 -0.023 0.000 0.995 24 V HN 0.693 nan 8.190 nan 0.000 0.471 25 Q N 4.583 124.356 119.800 -0.045 0.000 2.423 25 Q HA 0.745 5.085 4.340 -0.000 0.000 0.278 25 Q C -1.089 174.858 176.000 -0.089 0.000 1.097 25 Q CA -0.863 54.906 55.803 -0.056 0.000 0.809 25 Q CB 1.818 30.523 28.738 -0.054 0.000 1.391 25 Q HN 0.546 nan 8.270 nan 0.000 0.428 26 R N 0.785 121.219 120.500 -0.110 0.000 2.467 26 R HA 0.435 4.775 4.340 -0.000 0.000 0.299 26 R C -0.551 175.586 176.300 -0.272 0.000 1.120 26 R CA -0.476 55.500 56.100 -0.206 0.000 0.940 26 R CB 1.369 31.637 30.300 -0.053 0.000 1.161 26 R HN 0.535 nan 8.270 nan 0.000 0.506 27 R N 1.989 122.272 120.500 -0.361 0.000 2.978 27 R HA 0.137 4.477 4.340 -0.000 0.000 0.298 27 R C 0.659 176.797 176.300 -0.271 0.000 1.296 27 R CA -0.227 55.725 56.100 -0.246 0.000 1.181 27 R CB 0.062 30.272 30.300 -0.150 0.000 1.348 27 R HN 0.612 nan 8.270 nan 0.000 0.585 28 H N -0.131 118.818 119.070 -0.200 0.000 2.352 28 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 28 H C 1.192 176.371 175.328 -0.250 0.000 1.097 28 H CA 1.292 57.179 56.048 -0.269 0.000 1.311 28 H CB 0.170 29.701 29.762 -0.386 0.000 1.377 28 H HN 0.365 nan 8.280 nan 0.000 0.504 29 H N 0.552 119.552 119.070 -0.116 0.000 2.521 29 H HA -0.035 4.521 4.556 -0.000 0.000 0.286 29 H C 1.452 176.870 175.328 0.150 0.000 1.034 29 H CA 1.407 57.458 56.048 0.005 0.000 1.278 29 H CB -0.213 29.601 29.762 0.088 0.000 1.386 29 H HN 0.435 nan 8.280 nan 0.000 0.567 30 T N -2.361 112.297 114.554 0.174 0.000 3.176 30 T HA 0.083 4.433 4.350 -0.000 0.000 0.263 30 T C 0.283 175.048 174.700 0.108 0.000 1.021 30 T CA -0.462 61.717 62.100 0.132 0.000 0.905 30 T CB 0.019 68.929 68.868 0.070 0.000 1.057 30 T HN 0.094 nan 8.240 nan 0.000 0.558 31 D N 0.714 121.199 120.400 0.141 0.000 2.348 31 D HA 0.281 4.921 4.640 -0.000 0.000 0.253 31 D C 1.355 177.755 176.300 0.166 0.000 1.161 31 D CA -0.344 53.727 54.000 0.119 0.000 0.876 31 D CB 1.230 42.095 40.800 0.108 0.000 1.160 31 D HN -0.150 nan 8.370 nan 0.000 0.459 32 V N 4.323 124.292 119.914 0.091 0.000 2.252 32 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 32 V C 2.383 178.522 176.094 0.074 0.000 1.056 32 V CA 2.391 64.730 62.300 0.065 0.000 1.022 32 V CB -0.965 30.869 31.823 0.019 0.000 0.641 32 V HN 0.872 nan 8.190 nan 0.000 0.445 33 G N -1.100 107.751 108.800 0.085 0.000 2.469 33 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.219 33 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.219 33 G C 1.570 176.531 174.900 0.103 0.000 1.150 33 G CA 1.238 46.387 45.100 0.082 0.000 0.763 33 G HN 0.534 nan 8.290 nan 0.000 0.561 34 F N 0.829 120.784 119.950 0.009 0.000 2.084 34 F HA 0.046 4.573 4.527 -0.000 0.000 0.296 34 F C 2.288 178.080 175.800 -0.013 0.000 1.111 34 F CA 1.266 59.272 58.000 0.009 0.000 1.224 34 F CB -0.227 38.804 39.000 0.052 0.000 0.991 34 F HN 0.103 nan 8.300 nan 0.000 0.471 35 I N 0.682 121.272 120.570 0.034 0.000 2.264 35 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 35 I C 1.897 177.897 176.117 -0.195 0.000 1.111 35 I CA 1.550 62.777 61.300 -0.121 0.000 1.382 35 I CB -0.398 37.653 38.000 0.086 0.000 1.060 35 I HN 0.196 nan 8.210 nan 0.000 0.418 36 M N -0.783 118.740 119.600 -0.129 0.000 2.619 36 M HA 0.017 4.497 4.480 -0.000 0.000 0.251 36 M C 0.629 176.808 176.300 -0.202 0.000 1.106 36 M CA 0.516 55.732 55.300 -0.140 0.000 1.086 36 M CB -1.199 31.344 32.600 -0.094 0.000 1.465 36 M HN 0.134 nan 8.290 nan 0.000 0.506 37 D N 3.165 123.412 120.400 -0.256 0.000 2.994 37 D HA 0.117 4.757 4.640 -0.000 0.000 0.240 37 D C 0.042 176.133 176.300 -0.348 0.000 1.195 37 D CA 0.059 53.887 54.000 -0.286 0.000 0.957 37 D CB 0.120 40.779 40.800 -0.234 0.000 1.105 37 D HN 0.302 nan 8.370 nan 0.000 0.477 38 R N -0.614 119.685 120.500 -0.336 0.000 2.764 38 R HA 0.372 4.712 4.340 -0.000 0.000 0.270 38 R C -0.840 175.283 176.300 -0.295 0.000 1.014 38 R CA -0.778 55.141 56.100 -0.301 0.000 0.904 38 R CB 0.130 30.303 30.300 -0.211 0.000 1.236 38 R HN -0.179 nan 8.270 nan 0.000 0.466 39 F N 0.319 120.193 119.950 -0.127 0.000 2.418 39 F HA 0.449 4.976 4.527 -0.000 0.000 0.341 39 F C 0.588 176.322 175.800 -0.110 0.000 1.120 39 F CA -0.019 57.907 58.000 -0.123 0.000 1.232 39 F CB 1.494 40.417 39.000 -0.129 0.000 1.175 39 F HN 0.238 nan 8.300 nan 0.000 0.569 40 V N 3.917 123.906 119.914 0.125 0.000 2.841 40 V HA 0.391 4.511 4.120 -0.000 0.000 0.310 40 V C -0.871 175.242 176.094 0.031 0.000 1.090 40 V CA -1.032 61.291 62.300 0.038 0.000 0.930 40 V CB 1.917 33.736 31.823 -0.006 0.000 1.014 40 V HN 0.757 nan 8.190 nan 0.000 0.425 41 K N 5.369 125.771 120.400 0.004 0.000 2.218 41 K HA 0.473 4.793 4.320 -0.000 0.000 0.276 41 K C -0.923 175.676 176.600 -0.001 0.000 1.022 41 K CA -0.616 55.662 56.287 -0.015 0.000 0.946 41 K CB 0.851 33.335 32.500 -0.026 0.000 1.000 41 K HN 0.581 nan 8.250 nan 0.000 0.468 42 I N 4.814 125.372 120.570 -0.019 0.000 2.330 42 I HA 0.073 4.243 4.170 -0.000 0.000 0.289 42 I C 0.886 176.999 176.117 -0.007 0.000 1.001 42 I CA -0.387 60.910 61.300 -0.004 0.000 1.193 42 I CB 1.020 38.999 38.000 -0.034 0.000 1.345 42 I HN 0.727 nan 8.210 nan 0.000 0.461 43 N N 3.136 121.856 118.700 0.033 0.000 2.207 43 N HA -0.067 4.673 4.740 -0.000 0.000 0.182 43 N C 0.643 176.180 175.510 0.044 0.000 1.020 43 N CA 0.691 53.763 53.050 0.037 0.000 0.858 43 N CB 0.248 38.771 38.487 0.059 0.000 0.991 43 N HN 0.644 nan 8.380 nan 0.000 0.427 44 S N 0.949 116.693 115.700 0.075 0.000 2.523 44 S HA 0.575 5.045 4.470 -0.000 0.000 0.275 44 S C 0.038 174.716 174.600 0.130 0.000 1.281 44 S CA -0.539 57.719 58.200 0.098 0.000 1.050 44 S CB 1.180 64.445 63.200 0.108 0.000 0.937 44 S HN 0.105 nan 8.310 nan 0.000 0.492 45 L N 1.778 123.063 121.223 0.103 0.000 2.403 45 L HA 0.784 5.124 4.340 -0.000 0.000 0.253 45 L C -0.678 176.265 176.870 0.121 0.000 1.045 45 L CA -0.743 54.154 54.840 0.095 0.000 0.845 45 L CB 2.534 44.581 42.059 -0.021 0.000 1.447 45 L HN 0.940 nan 8.230 nan 0.000 0.411 46 S N -1.453 114.322 115.700 0.125 0.000 2.578 46 S HA 0.297 4.767 4.470 -0.000 0.000 0.272 46 S C -2.466 172.170 174.600 0.060 0.000 1.145 46 S CA -0.823 57.426 58.200 0.082 0.000 0.835 46 S CB 1.634 64.887 63.200 0.088 0.000 1.104 46 S HN 0.479 nan 8.310 nan 0.000 0.458 47 P HA -0.111 nan 4.420 nan 0.000 0.218 47 P C 0.098 177.409 177.300 0.020 0.000 1.146 47 P CA 1.441 64.544 63.100 0.005 0.000 0.820 47 P CB -0.246 31.454 31.700 -0.000 0.000 0.778 48 T N -0.208 114.370 114.554 0.039 0.000 2.809 48 T HA 0.364 4.714 4.350 -0.000 0.000 0.284 48 T C -1.063 173.688 174.700 0.086 0.000 0.992 48 T CA -0.290 61.834 62.100 0.040 0.000 0.957 48 T CB 1.033 69.905 68.868 0.006 0.000 0.942 48 T HN 0.072 nan 8.240 nan 0.000 0.439 49 H N 1.674 120.746 119.070 0.003 0.000 2.667 49 H HA 0.637 5.193 4.556 -0.000 0.000 0.353 49 H C -1.153 174.195 175.328 0.033 0.000 1.072 49 H CA -0.520 55.539 56.048 0.019 0.000 1.214 49 H CB 1.039 30.816 29.762 0.024 0.000 1.600 49 H HN 0.378 nan 8.280 nan 0.000 0.527 50 V N 7.178 126.912 119.914 -0.300 0.000 2.383 50 V HA 0.169 4.289 4.120 -0.000 0.000 0.275 50 V C 0.357 176.424 176.094 -0.046 0.000 1.036 50 V CA -0.508 61.725 62.300 -0.110 0.000 0.889 50 V CB 0.720 32.473 31.823 -0.116 0.000 0.985 50 V HN 0.699 nan 8.190 nan 0.000 0.459 51 I N 5.104 125.791 120.570 0.195 0.000 2.505 51 I HA 0.158 4.328 4.170 -0.000 0.000 0.287 51 I C -0.051 176.216 176.117 0.250 0.000 1.104 51 I CA 0.541 62.010 61.300 0.281 0.000 1.387 51 I CB 0.257 38.449 38.000 0.319 0.000 1.404 51 I HN 0.601 nan 8.210 nan 0.000 0.528 52 D N 6.721 127.247 120.400 0.210 0.000 2.575 52 D HA 0.200 4.840 4.640 -0.000 0.000 0.250 52 D C 0.348 176.747 176.300 0.165 0.000 1.279 52 D CA -0.579 53.546 54.000 0.208 0.000 0.925 52 D CB 1.459 42.339 40.800 0.132 0.000 1.261 52 D HN 0.176 nan 8.370 nan 0.000 0.567 53 L N 2.949 124.270 121.223 0.163 0.000 2.349 53 L HA -0.050 4.290 4.340 -0.000 0.000 0.220 53 L C 1.953 178.841 176.870 0.030 0.000 1.130 53 L CA 1.153 56.015 54.840 0.037 0.000 0.791 53 L CB -0.484 41.541 42.059 -0.055 0.000 0.918 53 L HN 0.661 nan 8.230 nan 0.000 0.444 54 M N -1.642 118.011 119.600 0.088 0.000 2.562 54 M HA -0.081 4.399 4.480 -0.000 0.000 0.257 54 M C 1.734 178.055 176.300 0.036 0.000 1.099 54 M CA 0.849 56.185 55.300 0.060 0.000 1.099 54 M CB -0.731 31.928 32.600 0.098 0.000 1.427 54 M HN 0.347 nan 8.290 nan 0.000 0.489 55 Q N -0.643 119.191 119.800 0.056 0.000 2.482 55 Q HA 0.023 4.363 4.340 -0.000 0.000 0.209 55 Q C 0.627 176.652 176.000 0.040 0.000 0.961 55 Q CA 0.216 56.053 55.803 0.056 0.000 0.945 55 Q CB -0.040 28.766 28.738 0.113 0.000 1.012 55 Q HN 0.280 nan 8.270 nan 0.000 0.515 56 T N 0.242 114.811 114.554 0.024 0.000 2.903 56 T HA -0.070 4.280 4.350 -0.000 0.000 0.314 56 T C -0.444 174.269 174.700 0.021 0.000 1.078 56 T CA -0.072 62.041 62.100 0.021 0.000 1.114 56 T CB 0.241 69.104 68.868 -0.009 0.000 0.987 56 T HN 0.256 nan 8.240 nan 0.000 0.548 57 H N 2.070 121.123 119.070 -0.029 0.000 2.722 57 H HA 0.213 4.769 4.556 -0.000 0.000 0.328 57 H C 1.508 176.794 175.328 -0.070 0.000 1.067 57 H CA -0.110 55.908 56.048 -0.049 0.000 1.447 57 H CB 0.674 30.417 29.762 -0.033 0.000 1.469 57 H HN 0.635 nan 8.280 nan 0.000 0.544 58 K N 3.390 123.539 120.400 -0.418 0.000 2.519 58 K HA -0.152 4.168 4.320 -0.000 0.000 0.196 58 K C 0.044 176.620 176.600 -0.040 0.000 1.041 58 K CA 1.403 57.530 56.287 -0.267 0.000 0.954 58 K CB 0.166 32.421 32.500 -0.409 0.000 0.774 58 K HN 0.657 nan 8.250 nan 0.000 0.480 59 H N -0.090 119.182 119.070 0.337 0.000 2.893 59 H HA 0.255 4.811 4.556 -0.000 0.000 0.270 59 H C 0.625 176.040 175.328 0.145 0.000 1.095 59 H CA -0.043 56.140 56.048 0.225 0.000 1.186 59 H CB 0.472 30.372 29.762 0.230 0.000 1.562 59 H HN 0.311 nan 8.280 nan 0.000 0.536 60 G N 0.636 109.597 108.800 0.269 0.000 2.527 60 G HA2 0.163 4.123 3.960 -0.000 0.000 0.248 60 G HA3 0.163 4.123 3.960 -0.000 0.000 0.248 60 G C 1.370 176.313 174.900 0.071 0.000 1.231 60 G CA -0.410 44.754 45.100 0.108 0.000 0.838 60 G HN 0.364 nan 8.290 nan 0.000 0.570 61 I N 1.620 122.208 120.570 0.030 0.000 2.194 61 I HA -0.222 3.948 4.170 -0.000 0.000 0.246 61 I C 2.327 178.442 176.117 -0.003 0.000 1.093 61 I CA 1.430 62.737 61.300 0.011 0.000 1.355 61 I CB 0.110 38.103 38.000 -0.011 0.000 1.046 61 I HN 0.278 nan 8.210 nan 0.000 0.413 62 V N 0.933 120.835 119.914 -0.019 0.000 2.346 62 V HA -0.112 4.008 4.120 -0.000 0.000 0.244 62 V C 2.570 178.643 176.094 -0.035 0.000 1.037 62 V CA 1.803 64.076 62.300 -0.045 0.000 1.029 62 V CB -1.362 30.419 31.823 -0.070 0.000 0.663 62 V HN 0.616 nan 8.190 nan 0.000 0.454 63 G N -0.143 108.654 108.800 -0.005 0.000 2.421 63 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 63 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 63 G C 1.783 176.687 174.900 0.006 0.000 1.171 63 G CA 1.146 46.244 45.100 -0.004 0.000 0.775 63 G HN 0.584 nan 8.290 nan 0.000 0.543 64 A N 0.385 123.233 122.820 0.047 0.000 1.877 64 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 64 A C 2.367 179.969 177.584 0.031 0.000 1.186 64 A CA 1.537 53.613 52.037 0.064 0.000 0.620 64 A CB -0.505 nan 19.000 nan 0.000 0.822 64 A HN 0.291 nan 8.150 nan 0.000 0.443 65 L N -0.882 120.350 121.223 0.015 0.000 2.046 65 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 65 L C 2.415 179.279 176.870 -0.010 0.000 1.077 65 L CA 1.711 56.554 54.840 0.004 0.000 0.747 65 L CB -1.189 40.868 42.059 -0.004 0.000 0.896 65 L HN 0.480 nan 8.230 nan 0.000 0.432 66 L N -0.246 120.952 121.223 -0.041 0.000 2.017 66 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 66 L C 2.587 179.438 176.870 -0.032 0.000 1.073 66 L CA 1.707 56.498 54.840 -0.081 0.000 0.745 66 L CB -0.597 41.364 42.059 -0.165 0.000 0.894 66 L HN 0.152 nan 8.230 nan 0.000 0.432 67 R N -0.573 119.918 120.500 -0.015 0.000 2.293 67 R HA 0.019 4.359 4.340 -0.000 0.000 0.219 67 R C 1.543 177.857 176.300 0.024 0.000 1.091 67 R CA 0.699 56.805 56.100 0.011 0.000 1.004 67 R CB -0.362 29.943 30.300 0.009 0.000 0.865 67 R HN 0.511 nan 8.270 nan 0.000 0.469 68 A N 0.077 122.911 122.820 0.025 0.000 2.411 68 A HA 0.483 4.803 4.320 -0.000 0.000 0.251 68 A C 0.058 177.665 177.584 0.040 0.000 1.317 68 A CA 0.153 52.208 52.037 0.030 0.000 0.904 68 A CB 0.210 19.227 19.000 0.029 0.000 0.993 68 A HN 0.213 nan 8.150 nan 0.000 0.504 69 A N -1.977 120.873 122.820 0.050 0.000 2.486 69 A HA 0.601 4.921 4.320 -0.000 0.000 0.300 69 A C 0.704 178.327 177.584 0.064 0.000 1.048 69 A CA 0.096 52.181 52.037 0.081 0.000 0.696 69 A CB 0.503 19.575 19.000 0.120 0.000 1.278 69 A HN 0.092 nan 8.150 nan 0.000 0.405 70 T N 0.404 114.960 114.554 0.004 0.000 2.852 70 T HA 0.141 4.491 4.350 -0.000 0.000 0.256 70 T C -0.106 174.388 174.700 -0.343 0.000 1.038 70 T CA 1.668 63.625 62.100 -0.239 0.000 1.141 70 T CB -0.306 68.291 68.868 -0.451 0.000 0.869 70 T HN 0.541 nan 8.240 nan 0.000 0.439 71 Y N 0.786 121.237 120.300 0.252 0.000 2.485 71 Y HA 0.585 5.135 4.550 -0.000 0.000 0.345 71 Y C -0.477 175.675 175.900 0.420 0.000 0.998 71 Y CA -2.168 56.062 58.100 0.217 0.000 1.059 71 Y CB 1.238 39.733 38.460 0.057 0.000 1.234 71 Y HN 0.254 nan 8.280 nan 0.000 0.461 72 Y N 0.031 120.574 120.300 0.404 0.000 2.689 72 Y HA 0.837 5.387 4.550 -0.000 0.000 0.333 72 Y C -2.062 174.061 175.900 0.373 0.000 1.190 72 Y CA -2.376 55.947 58.100 0.372 0.000 1.063 72 Y CB 2.076 40.669 38.460 0.221 0.000 1.294 72 Y HN 0.524 nan 8.280 nan 0.000 0.466 73 F N 1.440 121.620 119.950 0.384 0.000 2.650 73 F HA 0.722 5.249 4.527 -0.000 0.000 0.310 73 F C -1.328 174.621 175.800 0.248 0.000 1.112 73 F CA 0.185 58.283 58.000 0.164 0.000 0.986 73 F CB 1.972 40.933 39.000 -0.066 0.000 1.285 73 F HN 1.179 nan 8.300 nan 0.000 0.440 74 S N 3.471 118.454 115.700 -1.195 0.000 2.633 74 S HA 0.425 4.895 4.470 -0.000 0.000 0.271 74 S C -2.146 172.193 174.600 -0.436 0.000 1.112 74 S CA -1.090 56.724 58.200 -0.643 0.000 0.828 74 S CB 1.612 64.748 63.200 -0.107 0.000 1.086 74 S HN 0.623 nan 8.310 nan 0.000 0.461 75 D N -0.213 120.095 120.400 -0.153 0.000 2.511 75 D HA 0.842 5.482 4.640 -0.000 0.000 0.276 75 D C -0.667 175.620 176.300 -0.021 0.000 1.220 75 D CA -0.193 53.827 54.000 0.033 0.000 1.077 75 D CB 0.976 41.810 40.800 0.058 0.000 1.126 75 D HN 0.510 nan 8.370 nan 0.000 0.583 76 L N -0.473 120.725 121.223 -0.042 0.000 2.540 76 L HA 0.339 4.679 4.340 -0.000 0.000 0.256 76 L C -1.416 175.376 176.870 -0.130 0.000 1.001 76 L CA -0.380 54.367 54.840 -0.155 0.000 0.843 76 L CB 2.174 44.080 42.059 -0.256 0.000 1.436 76 L HN 0.252 nan 8.230 nan 0.000 0.410 77 E N 2.876 122.991 120.200 -0.142 0.000 2.293 77 E HA 0.682 5.032 4.350 -0.000 0.000 0.270 77 E C -1.454 175.178 176.600 0.053 0.000 0.879 77 E CA -0.675 55.693 56.400 -0.055 0.000 0.756 77 E CB 2.870 32.526 29.700 -0.073 0.000 1.208 77 E HN 0.588 nan 8.360 nan 0.000 0.428 78 I N -1.555 119.064 120.570 0.083 0.000 2.934 78 I HA 0.699 4.869 4.170 -0.000 0.000 0.306 78 I C -1.185 174.954 176.117 0.036 0.000 1.110 78 I CA -1.062 60.293 61.300 0.091 0.000 1.019 78 I CB 2.112 40.113 38.000 0.001 0.000 1.227 78 I HN 0.167 nan 8.210 nan 0.000 0.434 79 V N 4.790 124.649 119.914 -0.093 0.000 2.525 79 V HA 0.528 4.648 4.120 -0.000 0.000 0.299 79 V C -0.445 175.550 176.094 -0.165 0.000 1.034 79 V CA -0.473 61.675 62.300 -0.252 0.000 0.863 79 V CB 1.956 33.374 31.823 -0.676 0.000 0.999 79 V HN 0.589 nan 8.190 nan 0.000 0.423 80 V N 5.248 125.153 119.914 -0.016 0.000 2.588 80 V HA 0.553 4.673 4.120 -0.000 0.000 0.304 80 V C -0.138 176.095 176.094 0.232 0.000 1.042 80 V CA -0.849 61.498 62.300 0.077 0.000 0.877 80 V CB 2.157 34.041 31.823 0.102 0.000 0.996 80 V HN 0.830 nan 8.190 nan 0.000 0.425 81 R N 3.738 124.338 120.500 0.166 0.000 2.215 81 R HA 0.587 4.927 4.340 -0.000 0.000 0.337 81 R C -0.722 175.671 176.300 0.155 0.000 1.010 81 R CA -0.360 55.849 56.100 0.183 0.000 0.871 81 R CB 0.444 30.852 30.300 0.180 0.000 1.134 81 R HN 1.053 nan 8.270 nan 0.000 0.477 82 H N -0.362 118.739 119.070 0.052 0.000 2.946 82 H HA 0.478 5.034 4.556 -0.000 0.000 0.365 82 H C -1.343 173.978 175.328 -0.011 0.000 1.197 82 H CA -1.198 54.813 56.048 -0.062 0.000 1.131 82 H CB 1.385 31.112 29.762 -0.059 0.000 1.849 82 H HN 0.243 nan 8.280 nan 0.000 0.555 83 D N 0.303 120.720 120.400 0.029 0.000 2.175 83 D HA 0.457 5.097 4.640 -0.000 0.000 0.248 83 D C 0.999 177.363 176.300 0.107 0.000 1.047 83 D CA 1.271 55.300 54.000 0.049 0.000 0.883 83 D CB 1.467 42.310 40.800 0.071 0.000 1.180 83 D HN 1.058 nan 8.370 nan 0.000 0.438 84 G N 2.305 111.145 108.800 0.068 0.000 2.698 84 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.233 84 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.233 84 G C -0.311 174.670 174.900 0.136 0.000 1.352 84 G CA -0.754 44.378 45.100 0.052 0.000 0.879 84 G HN 0.525 nan 8.290 nan 0.000 0.567 85 N N -0.658 118.034 118.700 -0.013 0.000 2.515 85 N HA 0.566 5.306 4.740 -0.000 0.000 0.279 85 N C -0.213 175.226 175.510 -0.119 0.000 1.164 85 N CA -0.456 52.556 53.050 -0.064 0.000 0.982 85 N CB 1.656 39.933 38.487 -0.350 0.000 1.170 85 N HN 0.698 nan 8.380 nan 0.000 0.474 86 L N 0.796 121.879 121.223 -0.232 0.000 2.296 86 L HA 0.469 4.809 4.340 -0.000 0.000 0.286 86 L C -0.481 176.332 176.870 -0.096 0.000 1.023 86 L CA -0.031 54.597 54.840 -0.352 0.000 0.812 86 L CB 1.242 42.885 42.059 -0.693 0.000 1.223 86 L HN 0.432 nan 8.230 nan 0.000 0.421 87 T N 4.196 118.727 114.554 -0.039 0.000 2.824 87 T HA 0.357 4.707 4.350 -0.000 0.000 0.282 87 T C -1.450 173.321 174.700 0.118 0.000 0.993 87 T CA -0.149 61.980 62.100 0.048 0.000 0.967 87 T CB 0.823 69.699 68.868 0.013 0.000 0.960 87 T HN 0.626 nan 8.240 nan 0.000 0.441 88 W N 3.560 124.852 121.300 -0.014 0.000 2.647 88 W HA 0.765 5.425 4.660 -0.000 0.000 0.353 88 W C -1.732 174.792 176.519 0.009 0.000 1.080 88 W CA -0.629 56.717 57.345 0.002 0.000 1.208 88 W CB 1.000 30.469 29.460 0.015 0.000 1.396 88 W HN 0.488 nan 8.180 nan 0.000 0.573 89 V N 6.449 125.635 119.914 -1.214 0.000 2.932 89 V HA 0.454 4.574 4.120 -0.000 0.000 0.307 89 V C -1.959 173.078 176.094 -1.762 0.000 1.147 89 V CA -2.171 59.445 62.300 -1.140 0.000 0.951 89 V CB 2.760 34.272 31.823 -0.518 0.000 1.031 89 V HN 0.486 nan 8.190 nan 0.000 0.426 90 P HA 0.080 nan 4.420 nan 0.000 0.274 90 P C -0.501 176.573 177.300 -0.377 0.000 1.246 90 P CA -0.312 62.318 63.100 -0.783 0.000 0.795 90 P CB 0.534 32.028 31.700 -0.344 0.000 1.006 91 N N 0.466 119.054 118.700 -0.186 0.000 2.356 91 N HA -0.065 4.674 4.740 -0.000 0.000 0.252 91 N C 1.270 176.686 175.510 -0.156 0.000 1.241 91 N CA 1.939 54.896 53.050 -0.154 0.000 0.861 91 N CB -0.430 37.957 38.487 -0.167 0.000 1.075 91 N HN 0.776 nan 8.380 nan 0.000 0.461 92 G N 1.178 109.894 108.800 -0.140 0.000 2.176 92 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.232 92 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.232 92 G C 0.128 174.953 174.900 -0.124 0.000 0.986 92 G CA 0.368 45.393 45.100 -0.124 0.000 0.643 92 G HN 0.993 nan 8.290 nan 0.000 0.522 93 A N 0.547 123.275 122.820 -0.153 0.000 2.340 93 A HA 0.725 5.045 4.320 -0.000 0.000 0.268 93 A C -1.598 175.915 177.584 -0.118 0.000 1.100 93 A CA -0.849 51.100 52.037 -0.146 0.000 0.803 93 A CB 0.189 19.070 19.000 -0.199 0.000 1.043 93 A HN 0.174 nan 8.150 nan 0.000 0.488 94 P HA 0.166 nan 4.420 nan 0.000 0.271 94 P C 0.666 177.918 177.300 -0.080 0.000 1.220 94 P CA -0.113 62.941 63.100 -0.076 0.000 0.768 94 P CB 0.799 32.462 31.700 -0.062 0.000 0.848 95 E N 3.242 123.400 120.200 -0.071 0.000 2.169 95 E HA -0.314 4.036 4.350 -0.000 0.000 0.202 95 E C 1.734 178.299 176.600 -0.059 0.000 1.016 95 E CA 1.685 58.046 56.400 -0.066 0.000 0.817 95 E CB -0.283 29.386 29.700 -0.051 0.000 0.736 95 E HN 0.546 nan 8.360 nan 0.000 0.462 96 A N 0.778 123.568 122.820 -0.050 0.000 2.032 96 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 96 A C 2.358 179.914 177.584 -0.046 0.000 1.165 96 A CA 1.794 53.806 52.037 -0.041 0.000 0.645 96 A CB -0.791 18.188 19.000 -0.035 0.000 0.807 96 A HN 0.445 nan 8.150 nan 0.000 0.453 97 A N -0.595 122.189 122.820 -0.060 0.000 1.978 97 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 97 A C 1.810 179.357 177.584 -0.060 0.000 1.170 97 A CA 1.558 53.557 52.037 -0.063 0.000 0.636 97 A CB -0.479 18.470 19.000 -0.086 0.000 0.810 97 A HN 0.396 nan 8.150 nan 0.000 0.448 98 L N 0.358 121.539 121.223 -0.068 0.000 2.270 98 L HA -0.154 4.186 4.340 -0.000 0.000 0.217 98 L C 2.420 179.268 176.870 -0.036 0.000 1.107 98 L CA 1.949 56.754 54.840 -0.058 0.000 0.772 98 L CB -1.186 40.840 42.059 -0.055 0.000 0.902 98 L HN 0.359 nan 8.230 nan 0.000 0.439 99 S N -0.986 114.696 115.700 -0.031 0.000 2.496 99 S HA 0.060 4.530 4.470 -0.000 0.000 0.224 99 S C 0.767 175.359 174.600 -0.013 0.000 0.996 99 S CA -0.024 58.163 58.200 -0.022 0.000 0.927 99 S CB -0.212 62.976 63.200 -0.019 0.000 0.774 99 S HN 0.465 nan 8.310 nan 0.000 0.524 100 N N 1.646 120.339 118.700 -0.011 0.000 2.472 100 N HA 0.185 4.925 4.740 -0.000 0.000 0.277 100 N C 0.558 176.080 175.510 0.020 0.000 1.081 100 N CA 0.057 53.108 53.050 0.003 0.000 0.973 100 N CB 1.168 39.655 38.487 -0.001 0.000 1.105 100 N HN -0.057 nan 8.380 nan 0.000 0.470 101 T N 0.543 115.121 114.554 0.039 0.000 2.881 101 T HA -0.078 4.272 4.350 -0.000 0.000 0.270 101 T C 1.535 176.286 174.700 0.085 0.000 1.068 101 T CA 1.166 63.311 62.100 0.076 0.000 1.131 101 T CB 0.068 68.996 68.868 0.101 0.000 0.871 101 T HN 0.410 nan 8.240 nan 0.000 0.479 102 S N 1.228 116.963 115.700 0.058 0.000 2.607 102 S HA 0.107 4.577 4.470 -0.000 0.000 0.224 102 S C 0.629 175.265 174.600 0.060 0.000 0.969 102 S CA -0.009 58.225 58.200 0.056 0.000 0.927 102 S CB -0.229 62.994 63.200 0.039 0.000 0.772 102 S HN 0.557 nan 8.310 nan 0.000 0.533 103 N N 1.768 120.502 118.700 0.056 0.000 2.515 103 N HA 0.251 4.991 4.740 -0.000 0.000 0.279 103 N C -2.927 172.655 175.510 0.120 0.000 1.164 103 N CA -1.689 51.398 53.050 0.063 0.000 0.982 103 N CB 0.394 38.889 38.487 0.014 0.000 1.170 103 N HN -0.130 nan 8.380 nan 0.000 0.474 104 P HA -0.063 nan 4.420 nan 0.000 0.251 104 P C -1.148 176.269 177.300 0.195 0.000 1.154 104 P CA 0.727 63.957 63.100 0.218 0.000 0.805 104 P CB 0.087 31.995 31.700 0.347 0.000 0.759 105 T N 3.020 117.675 114.554 0.169 0.000 2.812 105 T HA 0.600 4.950 4.350 -0.000 0.000 0.282 105 T C -0.210 174.622 174.700 0.220 0.000 0.990 105 T CA -0.445 61.753 62.100 0.164 0.000 0.960 105 T CB 1.400 70.368 68.868 0.166 0.000 0.948 105 T HN 0.188 nan 8.240 nan 0.000 0.438 106 A N 3.612 126.536 122.820 0.173 0.000 2.260 106 A HA 0.634 4.954 4.320 -0.000 0.000 0.314 106 A C -0.707 177.044 177.584 0.277 0.000 1.257 106 A CA -0.574 51.595 52.037 0.221 0.000 0.871 106 A CB 0.104 19.200 19.000 0.161 0.000 1.166 106 A HN 0.900 nan 8.150 nan 0.000 0.522 107 Y N 2.059 122.415 120.300 0.092 0.000 2.442 107 Y HA 0.011 4.561 4.550 -0.000 0.000 0.330 107 Y C 1.220 177.191 175.900 0.117 0.000 1.129 107 Y CA 0.254 58.411 58.100 0.096 0.000 1.365 107 Y CB 0.613 39.108 38.460 0.059 0.000 1.233 107 Y HN 0.880 nan 8.280 nan 0.000 0.529 108 N N 3.895 122.701 118.700 0.177 0.000 2.294 108 N HA -0.088 4.652 4.740 -0.000 0.000 0.263 108 N C -0.916 174.627 175.510 0.055 0.000 1.281 108 N CA 0.506 53.609 53.050 0.089 0.000 0.846 108 N CB 0.274 38.765 38.487 0.006 0.000 1.061 108 N HN 0.542 nan 8.380 nan 0.000 0.478 109 K N 2.740 123.140 120.400 -0.001 0.000 2.553 109 K HA 0.545 4.865 4.320 -0.000 0.000 0.250 109 K C -1.335 175.205 176.600 -0.100 0.000 0.953 109 K CA -0.818 55.455 56.287 -0.023 0.000 0.800 109 K CB 1.207 33.714 32.500 0.011 0.000 1.243 109 K HN 0.486 nan 8.250 nan 0.000 0.435 110 A N 4.149 126.896 122.820 -0.122 0.000 2.386 110 A HA 0.339 4.659 4.320 -0.000 0.000 0.248 110 A C -1.464 175.946 177.584 -0.289 0.000 1.082 110 A CA -0.909 51.016 52.037 -0.187 0.000 0.789 110 A CB -0.117 18.798 19.000 -0.142 0.000 1.025 110 A HN 0.838 nan 8.150 nan 0.000 0.490 111 P HA 0.184 nan 4.420 nan 0.000 0.234 111 P C -0.347 176.726 177.300 -0.378 0.000 1.175 111 P CA 0.702 63.518 63.100 -0.474 0.000 0.801 111 P CB 0.033 31.363 31.700 -0.617 0.000 0.891 112 F N -2.956 116.953 119.950 -0.068 0.000 3.306 112 F HA 0.663 5.190 4.527 -0.000 0.000 0.326 112 F C -1.281 174.511 175.800 -0.014 0.000 1.169 112 F CA -1.350 56.611 58.000 -0.064 0.000 0.883 112 F CB -0.037 38.932 39.000 -0.052 0.000 1.505 112 F HN -0.501 nan 8.300 nan 0.000 0.504 113 T N 1.413 116.233 114.554 0.443 0.000 2.879 113 T HA 0.498 4.848 4.350 -0.000 0.000 0.290 113 T C -1.128 173.704 174.700 0.219 0.000 0.993 113 T CA -0.574 61.712 62.100 0.310 0.000 0.975 113 T CB 1.559 70.636 68.868 0.350 0.000 0.981 113 T HN 0.724 nan 8.240 nan 0.000 0.439 114 R N 3.197 123.805 120.500 0.181 0.000 2.387 114 R HA 0.679 5.019 4.340 -0.000 0.000 0.314 114 R C -1.634 174.711 176.300 0.076 0.000 0.958 114 R CA -0.698 55.461 56.100 0.097 0.000 0.846 114 R CB 0.788 31.154 30.300 0.110 0.000 1.147 114 R HN 0.345 nan 8.270 nan 0.000 0.447 115 L N 1.808 123.055 121.223 0.040 0.000 2.327 115 L HA 0.655 4.995 4.340 -0.000 0.000 0.258 115 L C -0.862 175.985 176.870 -0.038 0.000 1.024 115 L CA -0.670 54.163 54.840 -0.012 0.000 0.825 115 L CB 2.022 44.040 42.059 -0.068 0.000 1.386 115 L HN 0.743 nan 8.230 nan 0.000 0.417 116 A N 2.769 125.545 122.820 -0.074 0.000 2.304 116 A HA 0.829 5.149 4.320 -0.000 0.000 0.314 116 A C -1.227 176.258 177.584 -0.166 0.000 1.187 116 A CA -0.360 51.627 52.037 -0.084 0.000 0.810 116 A CB 0.450 19.424 19.000 -0.042 0.000 1.183 116 A HN 0.577 nan 8.150 nan 0.000 0.487 117 L N 4.131 125.239 121.223 -0.191 0.000 2.354 117 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 117 L C -2.274 174.546 176.870 -0.082 0.000 1.005 117 L CA -2.120 52.549 54.840 -0.285 0.000 0.819 117 L CB 3.011 44.800 42.059 -0.450 0.000 1.311 117 L HN 0.522 nan 8.230 nan 0.000 0.423 118 P HA 0.133 nan 4.420 nan 0.000 0.285 118 P C -1.344 176.099 177.300 0.238 0.000 1.269 118 P CA -0.600 62.578 63.100 0.129 0.000 0.844 118 P CB 1.055 32.833 31.700 0.130 0.000 1.094 119 Y N 0.806 121.183 120.300 0.128 0.000 2.620 119 Y HA 0.125 4.675 4.550 -0.000 0.000 0.330 119 Y C 1.124 177.055 175.900 0.052 0.000 1.186 119 Y CA 1.357 59.479 58.100 0.036 0.000 1.467 119 Y CB 0.464 38.933 38.460 0.016 0.000 1.262 119 Y HN 0.339 nan 8.280 nan 0.000 0.550 120 T N 5.342 119.688 114.554 -0.346 0.000 3.275 120 T HA 0.475 4.825 4.350 -0.000 0.000 0.298 120 T C -0.072 174.425 174.700 -0.337 0.000 0.988 120 T CA 0.183 62.188 62.100 -0.158 0.000 0.936 120 T CB -0.707 68.221 68.868 0.099 0.000 1.159 120 T HN 0.809 nan 8.240 nan 0.000 0.519 121 A N 2.125 124.502 122.820 -0.737 0.000 2.313 121 A HA 0.647 4.967 4.320 -0.000 0.000 0.261 121 A C -1.239 176.157 177.584 -0.313 0.000 1.090 121 A CA -1.022 50.687 52.037 -0.545 0.000 0.807 121 A CB 0.443 19.034 19.000 -0.682 0.000 1.055 121 A HN 0.291 nan 8.150 nan 0.000 0.492 122 P HA 0.093 nan 4.420 nan 0.000 0.261 122 P C -0.274 176.852 177.300 -0.291 0.000 1.268 122 P CA 0.478 63.394 63.100 -0.308 0.000 0.833 122 P CB 0.100 31.581 31.700 -0.364 0.000 1.231 123 H N 0.627 119.708 119.070 0.017 0.000 2.483 123 H HA 0.229 4.785 4.556 -0.000 0.000 0.338 123 H C 1.629 177.009 175.328 0.087 0.000 1.152 123 H CA -0.365 55.698 56.048 0.026 0.000 1.264 123 H CB 1.453 31.193 29.762 -0.037 0.000 1.510 123 H HN 0.064 nan 8.280 nan 0.000 0.530 124 R N 0.360 120.937 120.500 0.128 0.000 2.241 124 R HA 0.133 4.473 4.340 -0.000 0.000 0.224 124 R C 0.129 176.414 176.300 -0.025 0.000 1.101 124 R CA 0.612 56.718 56.100 0.010 0.000 0.995 124 R CB 0.177 30.429 30.300 -0.081 0.000 0.870 124 R HN 0.184 nan 8.270 nan 0.000 0.463 125 V N 0.131 120.065 119.914 0.032 0.000 3.278 125 V HA 0.308 4.428 4.120 -0.000 0.000 0.288 125 V C -1.433 174.580 176.094 -0.136 0.000 1.514 125 V CA -0.972 61.314 62.300 -0.023 0.000 1.051 125 V CB 2.481 34.200 31.823 -0.172 0.000 1.163 125 V HN 0.106 nan 8.190 nan 0.000 0.458 126 L N 2.094 123.102 121.223 -0.359 0.000 2.298 126 L HA 1.009 5.349 4.340 -0.000 0.000 0.268 126 L C 0.011 176.557 176.870 -0.541 0.000 1.010 126 L CA -0.592 53.776 54.840 -0.788 0.000 0.812 126 L CB 1.847 43.296 42.059 -1.016 0.000 1.331 126 L HN 0.806 nan 8.230 nan 0.000 0.450 127 A N -0.831 121.728 122.820 -0.434 0.000 2.469 127 A HA 0.590 4.910 4.320 -0.000 0.000 0.299 127 A C 0.211 178.012 177.584 0.362 0.000 1.098 127 A CA -0.024 52.079 52.037 0.111 0.000 0.737 127 A CB 1.500 20.701 19.000 0.336 0.000 1.312 127 A HN 0.798 nan 8.150 nan 0.000 0.414 128 T N -1.918 112.821 114.554 0.308 0.000 3.037 128 T HA 0.328 4.678 4.350 -0.000 0.000 0.251 128 T C 0.387 175.211 174.700 0.206 0.000 1.079 128 T CA 0.820 63.093 62.100 0.288 0.000 1.067 128 T CB -0.117 68.859 68.868 0.182 0.000 0.948 128 T HN 1.511 nan 8.240 nan 0.000 0.496 129 V N 0.434 120.453 119.914 0.176 0.000 2.888 129 V HA 0.701 4.821 4.120 -0.000 0.000 0.309 129 V C -2.363 173.869 176.094 0.230 0.000 1.114 129 V CA -1.439 60.951 62.300 0.149 0.000 0.940 129 V CB 2.366 34.225 31.823 0.061 0.000 1.021 129 V HN 0.431 nan 8.190 nan 0.000 0.426 130 Y N 4.400 124.737 120.300 0.062 0.000 2.344 130 Y HA 0.469 5.018 4.550 -0.000 0.000 0.328 130 Y C -0.251 175.664 175.900 0.024 0.000 1.067 130 Y CA -0.633 57.507 58.100 0.067 0.000 1.247 130 Y CB 1.509 39.995 38.460 0.043 0.000 1.113 130 Y HN 0.846 nan 8.280 nan 0.000 0.465 131 D N 4.157 124.439 120.400 -0.197 0.000 2.597 131 D HA 0.218 4.858 4.640 -0.000 0.000 0.228 131 D C 0.452 176.597 176.300 -0.258 0.000 1.120 131 D CA 0.459 54.362 54.000 -0.162 0.000 1.083 131 D CB -0.113 40.616 40.800 -0.117 0.000 1.116 131 D HN 0.706 nan 8.370 nan 0.000 0.487 132 G N 0.892 109.605 108.800 -0.145 0.000 2.372 132 G HA2 0.205 4.165 3.960 -0.000 0.000 0.283 132 G HA3 0.205 4.165 3.960 -0.000 0.000 0.283 132 G C 1.093 175.999 174.900 0.009 0.000 1.177 132 G CA -0.565 44.509 45.100 -0.043 0.000 0.842 132 G HN 0.315 nan 8.290 nan 0.000 0.503 133 T N 1.840 116.396 114.554 0.003 0.000 2.904 133 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 133 T C 1.489 176.209 174.700 0.033 0.000 1.059 133 T CA 1.732 63.838 62.100 0.009 0.000 1.137 133 T CB -0.026 68.845 68.868 0.005 0.000 0.879 133 T HN 0.618 nan 8.240 nan 0.000 0.467 134 N N -0.480 118.260 118.700 0.068 0.000 3.481 134 N HA 0.184 4.924 4.740 -0.000 0.000 0.239 134 N C 0.465 176.078 175.510 0.172 0.000 1.127 134 N CA 0.041 53.150 53.050 0.098 0.000 1.180 134 N CB 0.278 38.823 38.487 0.097 0.000 1.225 134 N HN 0.054 nan 8.380 nan 0.000 0.857 135 K N -0.632 119.878 120.400 0.183 0.000 3.533 135 K HA -0.189 4.131 4.320 -0.000 0.000 0.289 135 K C -1.337 175.336 176.600 0.122 0.000 1.317 135 K CA 0.690 57.089 56.287 0.186 0.000 0.967 135 K CB -1.930 30.704 32.500 0.224 0.000 1.323 135 K HN 0.419 nan 8.250 nan 0.000 0.477 136 Y N 1.751 122.059 120.300 0.014 0.000 2.654 136 Y HA 0.457 5.007 4.550 -0.000 0.000 0.328 136 Y C 1.454 177.356 175.900 0.003 0.000 1.174 136 Y CA 0.591 58.690 58.100 -0.002 0.000 1.293 136 Y CB 1.075 39.530 38.460 -0.008 0.000 1.464 136 Y HN 0.248 nan 8.280 nan 0.000 0.559 156 Q N 2.092 121.902 119.800 0.017 0.000 2.296 156 Q HA 0.669 5.009 4.340 -0.000 0.000 0.257 156 Q C -0.853 175.134 176.000 -0.023 0.000 0.942 156 Q CA -0.437 55.368 55.803 0.004 0.000 0.939 156 Q CB 0.641 29.388 28.738 0.014 0.000 1.198 156 Q HN 0.298 nan 8.270 nan 0.000 0.429 157 L N 6.535 127.707 121.223 -0.084 0.000 2.360 157 L HA 0.595 4.935 4.340 -0.000 0.000 0.271 157 L C -2.129 174.465 176.870 -0.459 0.000 1.057 157 L CA -2.201 52.481 54.840 -0.263 0.000 0.803 157 L CB 1.087 43.052 42.059 -0.156 0.000 1.207 157 L HN 0.679 nan 8.230 nan 0.000 0.445 158 P HA 0.042 nan 4.420 nan 0.000 0.266 158 P C -0.031 176.996 177.300 -0.456 0.000 1.195 158 P CA 0.156 62.785 63.100 -0.785 0.000 0.768 158 P CB 0.630 31.601 31.700 -1.216 0.000 0.838 159 A N 3.129 125.802 122.820 -0.245 0.000 1.986 159 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 159 A C 2.044 179.605 177.584 -0.039 0.000 1.171 159 A CA 2.252 54.216 52.037 -0.121 0.000 0.640 159 A CB -1.587 17.338 19.000 -0.126 0.000 0.811 159 A HN 0.611 nan 8.150 nan 0.000 0.451 160 S N -1.057 114.648 115.700 0.008 0.000 2.500 160 S HA -0.010 4.460 4.470 -0.000 0.000 0.239 160 S C 0.353 175.141 174.600 0.315 0.000 0.989 160 S CA 0.219 58.505 58.200 0.143 0.000 0.951 160 S CB -0.536 62.815 63.200 0.251 0.000 0.759 160 S HN 0.271 nan 8.310 nan 0.000 0.523 161 F N 4.415 124.354 119.950 -0.018 0.000 2.678 161 F HA 0.414 4.941 4.527 -0.000 0.000 0.358 161 F C 0.659 176.465 175.800 0.009 0.000 1.256 161 F CA -1.715 56.280 58.000 -0.009 0.000 1.278 161 F CB -1.658 37.340 39.000 -0.004 0.000 1.681 161 F HN 0.471 nan 8.300 nan 0.000 0.661 162 N N -1.410 117.346 118.700 0.094 0.000 2.853 162 N HA 0.292 5.032 4.740 -0.000 0.000 0.258 162 N C -1.095 174.388 175.510 -0.045 0.000 1.444 162 N CA -0.812 52.303 53.050 0.107 0.000 0.837 162 N CB 0.739 39.278 38.487 0.087 0.000 1.489 162 N HN 0.026 nan 8.380 nan 0.000 0.529 163 Y N -0.336 120.016 120.300 0.086 0.000 2.681 163 Y HA 0.537 5.087 4.550 -0.000 0.000 0.267 163 Y C 1.107 177.178 175.900 0.285 0.000 1.166 163 Y CA 0.465 58.646 58.100 0.135 0.000 1.209 163 Y CB 0.301 38.850 38.460 0.149 0.000 1.161 163 Y HN 1.069 nan 8.280 nan 0.000 0.534 164 G N 0.734 109.663 108.800 0.215 0.000 2.582 164 G HA2 0.206 4.166 3.960 -0.000 0.000 0.222 164 G HA3 0.206 4.166 3.960 -0.000 0.000 0.222 164 G C -1.030 173.900 174.900 0.050 0.000 1.311 164 G CA -0.574 44.547 45.100 0.035 0.000 0.915 164 G HN 0.617 nan 8.290 nan 0.000 0.528 165 A N -0.893 121.833 122.820 -0.157 0.000 2.566 165 A HA 0.991 5.311 4.320 -0.000 0.000 0.292 165 A C -0.187 177.413 177.584 0.026 0.000 1.112 165 A CA 0.011 52.039 52.037 -0.014 0.000 0.707 165 A CB 1.380 20.334 19.000 -0.076 0.000 1.302 165 A HN 2.299 nan 8.150 nan 0.000 0.409 166 I N -2.075 118.569 120.570 0.123 0.000 2.828 166 I HA 0.842 5.012 4.170 -0.000 0.000 0.302 166 I C -0.935 175.216 176.117 0.056 0.000 1.101 166 I CA -0.731 60.644 61.300 0.125 0.000 1.031 166 I CB 2.229 40.330 38.000 0.169 0.000 1.231 166 I HN 0.788 nan 8.210 nan 0.000 0.427 167 Q N 3.136 122.942 119.800 0.008 0.000 2.391 167 Q HA 0.836 5.176 4.340 -0.000 0.000 0.279 167 Q C -2.081 173.884 176.000 -0.059 0.000 1.028 167 Q CA -0.667 55.126 55.803 -0.016 0.000 0.836 167 Q CB 2.880 31.607 28.738 -0.019 0.000 1.414 167 Q HN 1.122 nan 8.270 nan 0.000 0.397 168 A N 1.951 124.738 122.820 -0.054 0.000 2.564 168 A HA 0.269 4.589 4.320 -0.000 0.000 0.291 168 A C -0.245 177.321 177.584 -0.030 0.000 1.102 168 A CA -0.473 51.529 52.037 -0.059 0.000 0.660 168 A CB 1.378 20.328 19.000 -0.083 0.000 1.283 168 A HN 0.846 nan 8.150 nan 0.000 0.430 169 Q N -0.797 118.996 119.800 -0.011 0.000 2.181 169 Q HA 0.128 4.468 4.340 -0.000 0.000 0.205 169 Q C 0.617 176.602 176.000 -0.026 0.000 0.980 169 Q CA 1.748 57.545 55.803 -0.010 0.000 0.862 169 Q CB -0.017 28.724 28.738 0.004 0.000 0.905 169 Q HN 1.100 nan 8.270 nan 0.000 0.429 170 A N -0.200 122.580 122.820 -0.067 0.000 2.577 170 A HA 0.566 4.886 4.320 -0.000 0.000 0.297 170 A C -1.513 175.894 177.584 -0.294 0.000 1.060 170 A CA -0.667 51.270 52.037 -0.166 0.000 0.697 170 A CB 1.257 20.148 19.000 -0.183 0.000 1.281 170 A HN 0.169 nan 8.150 nan 0.000 0.402 171 I N 3.545 123.947 120.570 -0.281 0.000 2.437 171 I HA 0.289 4.459 4.170 -0.000 0.000 0.279 171 I C 0.472 176.454 176.117 -0.225 0.000 1.028 171 I CA -0.632 60.534 61.300 -0.223 0.000 1.142 171 I CB 1.229 39.176 38.000 -0.088 0.000 1.266 171 I HN 0.829 nan 8.210 nan 0.000 0.461 172 H N 3.760 122.854 119.070 0.039 0.000 2.403 172 H HA 0.256 4.812 4.556 -0.000 0.000 0.298 172 H C 0.160 175.483 175.328 -0.007 0.000 1.059 172 H CA 0.780 56.837 56.048 0.015 0.000 1.363 172 H CB 0.503 30.275 29.762 0.017 0.000 1.410 172 H HN 0.528 nan 8.280 nan 0.000 0.528 173 E N 0.144 120.391 120.200 0.080 0.000 2.383 173 E HA 0.403 4.753 4.350 -0.000 0.000 0.275 173 E C -1.551 175.014 176.600 -0.059 0.000 0.918 173 E CA -0.937 55.462 56.400 -0.002 0.000 0.764 173 E CB 3.011 32.701 29.700 -0.017 0.000 1.252 173 E HN -0.099 nan 8.360 nan 0.000 0.449 174 L N 3.294 124.457 121.223 -0.101 0.000 2.528 174 L HA 0.442 4.782 4.340 -0.000 0.000 0.267 174 L C -2.091 174.711 176.870 -0.113 0.000 0.961 174 L CA -0.219 54.545 54.840 -0.127 0.000 0.866 174 L CB 1.150 43.089 42.059 -0.200 0.000 1.248 174 L HN 0.467 nan 8.230 nan 0.000 0.404 175 L N 5.370 126.517 121.223 -0.127 0.000 2.334 175 L HA 0.754 5.094 4.340 -0.000 0.000 0.276 175 L C -0.700 176.222 176.870 0.086 0.000 1.014 175 L CA -1.035 53.762 54.840 -0.072 0.000 0.815 175 L CB 2.124 44.012 42.059 -0.285 0.000 1.268 175 L HN 0.369 nan 8.230 nan 0.000 0.428 176 V N 3.400 123.411 119.914 0.162 0.000 2.769 176 V HA 0.580 4.700 4.120 -0.000 0.000 0.312 176 V C -0.605 175.506 176.094 0.028 0.000 1.061 176 V CA -0.576 61.780 62.300 0.093 0.000 0.931 176 V CB 2.724 34.530 31.823 -0.028 0.000 1.010 176 V HN 0.698 nan 8.190 nan 0.000 0.433 177 R N 4.795 125.180 120.500 -0.191 0.000 2.502 177 R HA 0.506 4.846 4.340 -0.000 0.000 0.298 177 R C -1.122 174.968 176.300 -0.350 0.000 1.018 177 R CA -0.593 55.220 56.100 -0.478 0.000 0.899 177 R CB 1.626 31.247 30.300 -1.133 0.000 1.181 177 R HN 0.717 nan 8.270 nan 0.000 0.444 178 M N 4.734 124.159 119.600 -0.292 0.000 2.220 178 M HA 0.219 4.699 4.480 -0.000 0.000 0.343 178 M C -0.143 176.047 176.300 -0.183 0.000 1.470 178 M CA 0.144 55.309 55.300 -0.224 0.000 1.161 178 M CB 0.644 33.135 32.600 -0.183 0.000 1.737 178 M HN 0.035 nan 8.290 nan 0.000 0.464 179 K N 3.456 123.770 120.400 -0.143 0.000 2.138 179 K HA 0.434 4.754 4.320 -0.000 0.000 0.263 179 K C 0.259 176.846 176.600 -0.021 0.000 0.965 179 K CA -0.509 55.725 56.287 -0.088 0.000 0.868 179 K CB 1.436 33.891 32.500 -0.075 0.000 1.083 179 K HN 0.585 nan 8.250 nan 0.000 0.443 180 R N -0.459 120.054 120.500 0.021 0.000 3.641 180 R HA -0.198 4.142 4.340 -0.000 0.000 0.286 180 R C -0.122 176.254 176.300 0.127 0.000 1.153 180 R CA 0.749 56.906 56.100 0.095 0.000 0.775 180 R CB -2.226 28.178 30.300 0.174 0.000 1.215 180 R HN 0.781 nan 8.270 nan 0.000 0.474 181 A N 1.365 124.223 122.820 0.064 0.000 2.531 181 A HA 0.197 4.517 4.320 -0.000 0.000 0.236 181 A C 0.360 178.019 177.584 0.124 0.000 1.062 181 A CA 0.494 52.583 52.037 0.086 0.000 0.760 181 A CB 0.263 19.277 19.000 0.024 0.000 0.995 181 A HN 0.360 nan 8.150 nan 0.000 0.501 182 E N 0.739 121.051 120.200 0.186 0.000 2.246 182 E HA 0.483 4.833 4.350 -0.000 0.000 0.266 182 E C -1.690 174.933 176.600 0.039 0.000 0.880 182 E CA -0.657 55.791 56.400 0.080 0.000 0.762 182 E CB 1.678 31.513 29.700 0.224 0.000 1.180 182 E HN 0.415 nan 8.360 nan 0.000 0.416 183 L N 3.169 124.285 121.223 -0.179 0.000 2.346 183 L HA 0.550 4.890 4.340 -0.000 0.000 0.274 183 L C -1.218 175.474 176.870 -0.297 0.000 1.007 183 L CA -0.771 54.034 54.840 -0.058 0.000 0.818 183 L CB 0.760 42.823 42.059 0.005 0.000 1.284 183 L HN 0.516 nan 8.230 nan 0.000 0.424 184 Y N -0.458 119.952 120.300 0.184 0.000 2.524 184 Y HA 0.418 4.968 4.550 -0.000 0.000 0.347 184 Y C 0.237 176.242 175.900 0.176 0.000 1.005 184 Y CA -1.021 57.187 58.100 0.181 0.000 1.025 184 Y CB 1.842 40.444 38.460 0.238 0.000 1.275 184 Y HN 0.535 nan 8.280 nan 0.000 0.460 185 C N 2.886 122.371 119.300 0.309 0.000 2.877 185 C HA -0.115 4.345 4.460 -0.000 0.000 0.269 185 C C -2.237 172.825 174.990 0.120 0.000 1.132 185 C CA -1.475 57.665 59.018 0.202 0.000 2.588 185 C CB -2.418 25.465 27.740 0.239 0.000 1.574 185 C HN 0.404 nan 8.230 nan 0.000 0.439 186 P HA 0.321 nan 4.420 nan 0.000 0.269 186 P C 0.004 177.332 177.300 0.046 0.000 1.209 186 P CA 0.718 63.854 63.100 0.061 0.000 0.776 186 P CB 0.602 32.332 31.700 0.050 0.000 0.876 187 R N 1.524 122.045 120.500 0.035 0.000 2.836 187 R HA 0.692 5.032 4.340 -0.000 0.000 0.269 187 R C -2.848 173.467 176.300 0.025 0.000 1.010 187 R CA -2.643 53.473 56.100 0.026 0.000 0.930 187 R CB -0.822 29.488 30.300 0.017 0.000 1.218 187 R HN 0.131 nan 8.270 nan 0.000 0.473 188 P HA -0.150 nan 4.420 nan 0.000 0.262 188 P C -1.048 176.267 177.300 0.025 0.000 1.151 188 P CA 0.483 63.596 63.100 0.021 0.000 0.757 188 P CB 0.372 32.083 31.700 0.019 0.000 0.754 189 L N 4.412 125.648 121.223 0.023 0.000 2.372 189 L HA 0.366 4.705 4.340 -0.000 0.000 0.273 189 L C -1.186 175.692 176.870 0.014 0.000 0.989 189 L CA -0.946 53.909 54.840 0.025 0.000 0.841 189 L CB 1.175 43.249 42.059 0.024 0.000 1.225 189 L HN 0.170 nan 8.230 nan 0.000 0.414 190 L N 3.477 124.708 121.223 0.012 0.000 2.334 190 L HA 0.713 5.053 4.340 -0.000 0.000 0.275 190 L C 0.461 177.299 176.870 -0.054 0.000 1.036 190 L CA -0.103 54.728 54.840 -0.015 0.000 0.807 190 L CB 1.641 43.693 42.059 -0.012 0.000 1.231 190 L HN 0.667 nan 8.230 nan 0.000 0.438 191 A N 2.856 125.634 122.820 -0.071 0.000 2.248 191 A HA 0.531 4.851 4.320 -0.000 0.000 0.316 191 A C -0.059 177.420 177.584 -0.175 0.000 1.101 191 A CA -0.616 51.356 52.037 -0.108 0.000 0.875 191 A CB 0.409 19.364 19.000 -0.074 0.000 1.207 191 A HN 0.574 nan 8.150 nan 0.000 0.504 192 I N 0.731 121.151 120.570 -0.250 0.000 2.710 192 I HA 0.032 4.202 4.170 -0.000 0.000 0.286 192 I C 0.671 176.613 176.117 -0.293 0.000 1.181 192 I CA 0.313 61.402 61.300 -0.351 0.000 1.430 192 I CB 0.379 38.016 38.000 -0.604 0.000 1.367 192 I HN 0.797 nan 8.210 nan 0.000 0.577 193 K N 6.656 126.925 120.400 -0.219 0.000 2.326 193 K HA 0.321 4.641 4.320 -0.000 0.000 0.275 193 K C -1.207 175.303 176.600 -0.150 0.000 1.018 193 K CA -0.518 55.685 56.287 -0.141 0.000 0.962 193 K CB 0.835 33.286 32.500 -0.083 0.000 0.953 193 K HN 0.269 nan 8.250 nan 0.000 0.475 194 V N 4.017 123.884 119.914 -0.079 0.000 2.370 194 V HA 0.160 4.280 4.120 -0.000 0.000 0.279 194 V C 0.416 176.516 176.094 0.011 0.000 1.029 194 V CA -0.571 61.718 62.300 -0.019 0.000 0.870 194 V CB 1.162 32.998 31.823 0.023 0.000 0.984 194 V HN 1.079 nan 8.190 nan 0.000 0.451 195 T N 1.613 116.189 114.554 0.036 0.000 3.039 195 T HA 0.015 4.365 4.350 -0.000 0.000 0.250 195 T C 1.118 175.844 174.700 0.042 0.000 1.052 195 T CA 0.468 62.588 62.100 0.033 0.000 1.125 195 T CB 0.274 69.164 68.868 0.036 0.000 0.908 195 T HN 0.551 nan 8.240 nan 0.000 0.473 196 S N 1.435 117.175 115.700 0.066 0.000 2.549 196 S HA 0.031 4.501 4.470 -0.000 0.000 0.286 196 S C 1.359 175.984 174.600 0.042 0.000 1.314 196 S CA -0.313 57.920 58.200 0.056 0.000 1.062 196 S CB 0.939 64.183 63.200 0.073 0.000 0.865 196 S HN 0.219 nan 8.310 nan 0.000 0.498 197 Q N 2.260 122.077 119.800 0.029 0.000 2.197 197 Q HA -0.209 4.131 4.340 -0.000 0.000 0.211 197 Q C 1.081 177.095 176.000 0.023 0.000 0.993 197 Q CA 2.793 58.609 55.803 0.022 0.000 0.883 197 Q CB 0.035 28.782 28.738 0.016 0.000 0.916 197 Q HN 0.905 nan 8.270 nan 0.000 0.418 198 D N -3.183 117.234 120.400 0.027 0.000 2.871 198 D HA 0.172 4.812 4.640 -0.000 0.000 0.291 198 D C 0.128 176.450 176.300 0.037 0.000 1.150 198 D CA 0.101 54.117 54.000 0.026 0.000 0.999 198 D CB 0.227 41.038 40.800 0.018 0.000 1.452 198 D HN -0.016 nan 8.370 nan 0.000 0.465 199 R N -1.385 119.143 120.500 0.047 0.000 2.836 199 R HA 0.394 4.734 4.340 -0.000 0.000 0.269 199 R C -1.732 174.637 176.300 0.115 0.000 1.010 199 R CA -0.943 55.199 56.100 0.069 0.000 0.930 199 R CB 1.993 32.318 30.300 0.041 0.000 1.218 199 R HN 0.014 nan 8.270 nan 0.000 0.473 200 Y N 2.436 122.734 120.300 -0.003 0.000 2.452 200 Y HA 0.260 4.810 4.550 -0.000 0.000 0.348 200 Y C -0.774 175.124 175.900 -0.004 0.000 0.985 200 Y CA -0.327 57.770 58.100 -0.005 0.000 1.214 200 Y CB 0.474 38.929 38.460 -0.008 0.000 1.136 200 Y HN 0.205 nan 8.280 nan 0.000 0.523 201 K N 6.731 126.934 120.400 -0.330 0.000 2.138 201 K HA 0.390 4.710 4.320 -0.000 0.000 0.263 201 K C -0.894 175.395 176.600 -0.519 0.000 0.965 201 K CA -0.895 55.201 56.287 -0.319 0.000 0.868 201 K CB 1.909 34.314 32.500 -0.158 0.000 1.083 201 K HN 0.781 nan 8.250 nan 0.000 0.443 202 Q N 0.425 120.008 119.800 -0.361 0.000 2.482 202 Q HA 0.291 4.631 4.340 -0.000 0.000 0.286 202 Q C -1.305 174.606 176.000 -0.148 0.000 1.007 202 Q CA -1.189 54.434 55.803 -0.300 0.000 0.801 202 Q CB 1.647 30.172 28.738 -0.354 0.000 1.455 202 Q HN 0.333 nan 8.270 nan 0.000 0.398 203 K N 2.155 122.494 120.400 -0.101 0.000 2.402 203 K HA 0.221 4.541 4.320 -0.000 0.000 0.285 203 K C -0.906 175.667 176.600 -0.044 0.000 1.054 203 K CA 0.004 56.255 56.287 -0.060 0.000 1.001 203 K CB 0.202 32.676 32.500 -0.043 0.000 0.946 203 K HN 0.532 nan 8.250 nan 0.000 0.473 204 I N 6.545 127.093 120.570 -0.037 0.000 2.437 204 I HA 0.185 4.355 4.170 -0.000 0.000 0.298 204 I C 0.781 176.889 176.117 -0.015 0.000 0.984 204 I CA -1.156 60.131 61.300 -0.022 0.000 1.214 204 I CB 1.289 39.278 38.000 -0.019 0.000 1.365 204 I HN 0.581 nan 8.210 nan 0.000 0.469 205 I N 3.330 123.895 120.570 -0.008 0.000 2.880 205 I HA 0.394 4.564 4.170 -0.000 0.000 0.296 205 I C 0.019 176.134 176.117 -0.005 0.000 1.220 205 I CA 0.232 61.529 61.300 -0.005 0.000 1.435 205 I CB 0.286 38.285 38.000 -0.001 0.000 1.339 205 I HN 0.664 nan 8.210 nan 0.000 0.583 206 A N 5.734 128.552 122.820 -0.005 0.000 2.589 206 A HA 0.759 5.079 4.320 -0.000 0.000 0.296 206 A C -2.464 175.118 177.584 -0.003 0.000 1.062 206 A CA -1.107 50.928 52.037 -0.004 0.000 0.686 206 A CB 0.639 19.635 19.000 -0.006 0.000 1.282 206 A HN 0.808 nan 8.150 nan 0.000 0.404 207 P HA 0.521 nan 4.420 nan 0.000 0.269 207 P C 0.179 177.478 177.300 -0.003 0.000 1.215 207 P CA 0.138 63.237 63.100 -0.002 0.000 0.780 207 P CB 0.953 32.652 31.700 -0.000 0.000 0.898 208 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