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 3izr_1_K DATA FIRST_RESID 1 DATA SEQUENCE MVSGSGVCAK RVVVDARHHM LGRLASIVAK ELLNGQRVVV VRCEEICMSG DATA SEQUENCE GLVRQKMKYL RFLRKRMNTK PSHGPIHFRA PAKILWRTIR GMIPHKTARG DATA SEQUENCE EAALARLKAY EGVPPPYDRT KRMVIPDALK VLRLQPGHRY CLLGQLSKEV DATA SEQUENCE GWNYADTIRE LEEKRKEKAK VSYDRRKQLA KLRVKAEKAA EEKLGTQLEI DATA SEQUENCE LAPIKY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 V N 1.776 121.691 119.914 0.002 0.000 2.655 2 V HA 0.227 4.347 4.120 -0.000 0.000 0.300 2 V C -0.109 175.987 176.094 0.004 0.000 1.044 2 V CA 0.048 62.350 62.300 0.003 0.000 1.095 2 V CB 1.119 32.944 31.823 0.004 0.000 0.952 2 V HN 0.670 nan 8.190 nan 0.000 0.485 3 S N 4.208 119.910 115.700 0.004 0.000 2.422 3 S HA 0.231 4.701 4.470 -0.000 0.000 0.283 3 S C 1.202 175.807 174.600 0.008 0.000 1.163 3 S CA 0.054 58.257 58.200 0.006 0.000 1.054 3 S CB 1.135 64.339 63.200 0.007 0.000 0.967 3 S HN 1.014 nan 8.310 nan 0.000 0.499 4 G N 2.048 110.853 108.800 0.008 0.000 2.813 4 G HA2 0.094 4.054 3.960 -0.000 0.000 0.209 4 G HA3 0.094 4.054 3.960 -0.000 0.000 0.209 4 G C 0.445 175.354 174.900 0.015 0.000 1.150 4 G CA -0.015 45.092 45.100 0.010 0.000 0.785 4 G HN 0.600 nan 8.290 nan 0.000 0.535 5 S N -1.551 114.160 115.700 0.018 0.000 2.542 5 S HA 0.763 5.232 4.470 -0.000 0.000 0.293 5 S C 0.165 174.778 174.600 0.022 0.000 1.089 5 S CA 0.450 58.665 58.200 0.025 0.000 0.961 5 S CB 1.563 64.787 63.200 0.040 0.000 1.062 5 S HN 1.189 nan 8.310 nan 0.000 0.483 6 G N 1.602 110.414 108.800 0.021 0.000 2.240 6 G HA2 0.031 3.991 3.960 -0.000 0.000 0.199 6 G HA3 0.031 3.991 3.960 -0.000 0.000 0.199 6 G C -0.996 173.911 174.900 0.011 0.000 1.342 6 G CA -0.213 44.896 45.100 0.015 0.000 1.145 6 G HN 1.178 nan 8.290 nan 0.000 0.477 7 V N 0.327 120.245 119.914 0.008 0.000 2.720 7 V HA 0.345 4.465 4.120 -0.000 0.000 0.307 7 V C 0.631 176.727 176.094 0.004 0.000 1.071 7 V CA 0.441 62.744 62.300 0.005 0.000 1.199 7 V CB 0.037 31.862 31.823 0.004 0.000 0.900 7 V HN 0.928 nan 8.190 nan 0.000 0.494 8 C N 3.131 122.432 119.300 0.002 0.000 3.086 8 C HA 0.643 5.102 4.460 -0.000 0.000 0.311 8 C C 1.419 176.407 174.990 -0.003 0.000 1.260 8 C CA -0.179 58.838 59.018 -0.001 0.000 1.426 8 C CB 1.544 29.282 27.740 -0.003 0.000 1.826 8 C HN 1.001 nan 8.230 nan 0.000 0.474 9 A N 1.345 124.163 122.820 -0.004 0.000 1.933 9 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 9 A C 0.838 178.417 177.584 -0.007 0.000 1.175 9 A CA 1.662 53.696 52.037 -0.004 0.000 0.628 9 A CB -0.017 18.981 19.000 -0.004 0.000 0.814 9 A HN 0.777 nan 8.150 nan 0.000 0.444 10 K N -1.649 118.744 120.400 -0.011 0.000 2.501 10 K HA 0.527 4.847 4.320 -0.000 0.000 0.252 10 K C -0.009 176.578 176.600 -0.022 0.000 0.934 10 K CA -0.649 55.628 56.287 -0.016 0.000 0.797 10 K CB 1.647 34.135 32.500 -0.019 0.000 1.270 10 K HN 0.226 nan 8.250 nan 0.000 0.431 11 R N 2.289 122.773 120.500 -0.027 0.000 4.870 11 R HA 0.243 4.583 4.340 -0.000 0.000 0.117 11 R C -0.927 175.339 176.300 -0.057 0.000 0.874 11 R CA 0.076 56.154 56.100 -0.036 0.000 0.913 11 R CB 0.716 31.005 30.300 -0.019 0.000 1.441 11 R HN 0.345 nan 8.270 nan 0.000 0.411 12 V N 2.850 122.738 119.914 -0.043 0.000 2.328 12 V HA 0.469 4.588 4.120 -0.000 0.000 0.278 12 V C -0.660 175.430 176.094 -0.006 0.000 1.021 12 V CA -0.525 61.765 62.300 -0.017 0.000 0.838 12 V CB 1.311 33.130 31.823 -0.006 0.000 0.999 12 V HN 0.169 nan 8.190 nan 0.000 0.447 13 V N 6.940 126.857 119.914 0.005 0.000 2.588 13 V HA 0.707 4.827 4.120 -0.000 0.000 0.304 13 V C -0.762 175.353 176.094 0.035 0.000 1.042 13 V CA -0.231 62.090 62.300 0.035 0.000 0.877 13 V CB 2.321 34.171 31.823 0.044 0.000 0.996 13 V HN 0.584 nan 8.190 nan 0.000 0.425 14 V N 5.679 125.613 119.914 0.033 0.000 2.540 14 V HA 0.497 4.616 4.120 -0.000 0.000 0.302 14 V C -0.389 175.682 176.094 -0.039 0.000 1.035 14 V CA -0.727 61.579 62.300 0.011 0.000 0.873 14 V CB 1.904 33.732 31.823 0.009 0.000 0.992 14 V HN 0.898 nan 8.190 nan 0.000 0.428 15 D N 2.898 123.240 120.400 -0.098 0.000 2.264 15 D HA 0.481 5.120 4.640 -0.000 0.000 0.250 15 D C 0.431 176.358 176.300 -0.622 0.000 1.113 15 D CA -0.039 53.834 54.000 -0.210 0.000 0.871 15 D CB 2.321 43.061 40.800 -0.101 0.000 1.167 15 D HN 0.652 nan 8.370 nan 0.000 0.447 16 A N 4.481 127.053 122.820 -0.414 0.000 2.348 16 A HA 0.040 4.359 4.320 -0.000 0.000 0.224 16 A C 1.192 178.653 177.584 -0.205 0.000 1.227 16 A CA -0.239 51.556 52.037 -0.402 0.000 0.885 16 A CB 0.065 18.994 19.000 -0.117 0.000 0.933 16 A HN 0.569 nan 8.150 nan 0.000 0.506 17 R N 0.972 121.398 120.500 -0.123 0.000 2.457 17 R HA 0.029 4.369 4.340 -0.000 0.000 0.335 17 R C -0.412 176.073 176.300 0.308 0.000 1.003 17 R CA 0.191 56.335 56.100 0.073 0.000 1.003 17 R CB -0.446 29.826 30.300 -0.048 0.000 0.950 17 R HN 0.552 nan 8.270 nan 0.000 0.428 18 H N 0.627 119.789 119.070 0.153 0.000 2.899 18 H HA -0.183 4.373 4.556 -0.000 0.000 0.282 18 H C -0.612 174.825 175.328 0.182 0.000 1.198 18 H CA 0.923 57.048 56.048 0.128 0.000 1.140 18 H CB -2.220 27.569 29.762 0.044 0.000 1.317 18 H HN 0.660 nan 8.280 nan 0.000 0.375 19 H N -0.480 118.668 119.070 0.130 0.000 2.546 19 H HA 0.323 4.879 4.556 -0.000 0.000 0.365 19 H C 1.279 176.647 175.328 0.066 0.000 1.220 19 H CA -0.426 55.669 56.048 0.077 0.000 1.386 19 H CB 0.490 30.290 29.762 0.063 0.000 1.510 19 H HN 0.100 nan 8.280 nan 0.000 0.591 20 M N 3.073 122.760 119.600 0.144 0.000 2.108 20 M HA -0.040 4.440 4.480 -0.000 0.000 0.347 20 M C 1.496 177.864 176.300 0.112 0.000 1.326 20 M CA -0.194 55.168 55.300 0.104 0.000 1.126 20 M CB 0.800 33.435 32.600 0.057 0.000 1.606 20 M HN 0.563 nan 8.290 nan 0.000 0.462 21 L N 4.461 125.749 121.223 0.108 0.000 2.010 21 L HA -0.178 4.162 4.340 -0.000 0.000 0.219 21 L C 1.592 178.506 176.870 0.075 0.000 1.077 21 L CA 2.791 57.686 54.840 0.091 0.000 0.773 21 L CB -1.110 41.002 42.059 0.089 0.000 0.892 21 L HN 0.820 nan 8.230 nan 0.000 0.436 22 G N -1.131 107.711 108.800 0.070 0.000 2.511 22 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 22 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 22 G C 1.657 176.585 174.900 0.046 0.000 1.133 22 G CA 0.616 45.747 45.100 0.053 0.000 0.792 22 G HN 0.372 nan 8.290 nan 0.000 0.539 23 R N 0.476 121.007 120.500 0.051 0.000 2.062 23 R HA 0.184 4.523 4.340 -0.000 0.000 0.226 23 R C 2.313 178.646 176.300 0.054 0.000 1.125 23 R CA 1.104 57.230 56.100 0.044 0.000 0.966 23 R CB -1.091 29.230 30.300 0.035 0.000 0.861 23 R HN 0.320 nan 8.270 nan 0.000 0.433 24 L N 0.124 121.397 121.223 0.083 0.000 2.012 24 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 24 L C 2.161 179.066 176.870 0.057 0.000 1.073 24 L CA 2.012 56.912 54.840 0.099 0.000 0.748 24 L CB -0.605 41.540 42.059 0.144 0.000 0.891 24 L HN 0.318 nan 8.230 nan 0.000 0.431 25 A N -1.239 121.607 122.820 0.043 0.000 1.940 25 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 25 A C 2.476 180.067 177.584 0.011 0.000 1.176 25 A CA 2.029 54.077 52.037 0.018 0.000 0.631 25 A CB -1.020 17.988 19.000 0.014 0.000 0.814 25 A HN 0.561 nan 8.150 nan 0.000 0.446 26 S N -0.759 114.952 115.700 0.019 0.000 2.356 26 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 26 S C 1.927 176.535 174.600 0.014 0.000 1.032 26 S CA 1.414 59.623 58.200 0.015 0.000 1.005 26 S CB -0.411 62.800 63.200 0.018 0.000 0.867 26 S HN 0.549 nan 8.310 nan 0.000 0.449 27 I N 0.813 121.396 120.570 0.022 0.000 2.252 27 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 27 I C 2.018 178.145 176.117 0.016 0.000 1.102 27 I CA 1.027 62.340 61.300 0.021 0.000 1.385 27 I CB -0.130 37.887 38.000 0.030 0.000 1.064 27 I HN 0.174 nan 8.210 nan 0.000 0.414 28 V N 1.367 121.291 119.914 0.016 0.000 2.295 28 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 28 V C 2.736 178.826 176.094 -0.006 0.000 1.049 28 V CA 1.942 64.246 62.300 0.006 0.000 1.024 28 V CB -1.140 30.685 31.823 0.004 0.000 0.648 28 V HN 0.589 nan 8.190 nan 0.000 0.447 29 A N -0.145 122.668 122.820 -0.011 0.000 1.908 29 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 29 A C 2.220 179.799 177.584 -0.009 0.000 1.181 29 A CA 2.339 54.365 52.037 -0.018 0.000 0.627 29 A CB -0.499 18.490 19.000 -0.018 0.000 0.818 29 A HN 0.456 nan 8.150 nan 0.000 0.445 30 K N 0.325 120.724 120.400 -0.002 0.000 2.057 30 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 30 K C 1.855 178.455 176.600 0.000 0.000 1.050 30 K CA 1.900 58.187 56.287 -0.000 0.000 0.935 30 K CB -0.356 32.146 32.500 0.003 0.000 0.715 30 K HN 0.623 nan 8.250 nan 0.000 0.439 31 E N 0.081 120.282 120.200 0.002 0.000 2.077 31 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 31 E C 2.041 178.641 176.600 -0.001 0.000 0.989 31 E CA 1.401 57.802 56.400 0.002 0.000 0.800 31 E CB -0.176 29.527 29.700 0.005 0.000 0.746 31 E HN 0.255 nan 8.360 nan 0.000 0.452 32 L N 0.648 121.868 121.223 -0.004 0.000 2.046 32 L HA -0.216 4.123 4.340 -0.000 0.000 0.208 32 L C 2.533 179.400 176.870 -0.005 0.000 1.077 32 L CA 0.923 55.759 54.840 -0.006 0.000 0.747 32 L CB -0.391 41.660 42.059 -0.014 0.000 0.896 32 L HN 0.157 nan 8.230 nan 0.000 0.432 33 L N -0.196 121.023 121.223 -0.007 0.000 2.083 33 L HA -0.206 4.133 4.340 -0.000 0.000 0.209 33 L C 2.100 178.968 176.870 -0.003 0.000 1.083 33 L CA 0.922 55.759 54.840 -0.006 0.000 0.752 33 L CB -0.575 41.480 42.059 -0.007 0.000 0.899 33 L HN 0.376 nan 8.230 nan 0.000 0.433 34 N N 0.209 118.908 118.700 -0.002 0.000 2.520 34 N HA -0.069 4.671 4.740 -0.000 0.000 0.185 34 N C 1.403 176.913 175.510 -0.000 0.000 1.068 34 N CA 1.164 54.214 53.050 -0.001 0.000 0.911 34 N CB 0.164 38.651 38.487 0.000 0.000 0.961 34 N HN 0.461 nan 8.380 nan 0.000 0.446 35 G N -0.531 108.269 108.800 0.000 0.000 2.163 35 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.213 35 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.213 35 G C -0.028 174.873 174.900 0.002 0.000 0.991 35 G CA -0.380 44.721 45.100 0.002 0.000 0.653 35 G HN 0.166 nan 8.290 nan 0.000 0.518 36 Q N -0.442 119.359 119.800 0.001 0.000 2.443 36 Q HA 0.584 4.924 4.340 -0.000 0.000 0.232 36 Q C 0.305 176.306 176.000 0.001 0.000 1.026 36 Q CA 0.182 55.985 55.803 -0.000 0.000 0.924 36 Q CB 0.493 29.230 28.738 -0.001 0.000 1.256 36 Q HN 0.346 nan 8.270 nan 0.000 0.519 37 R N 0.067 120.567 120.500 -0.000 0.000 2.371 37 R HA 0.451 4.790 4.340 -0.000 0.000 0.312 37 R C -1.095 175.206 176.300 0.000 0.000 0.980 37 R CA -0.343 55.759 56.100 0.003 0.000 0.867 37 R CB 1.165 31.467 30.300 0.004 0.000 1.163 37 R HN 0.186 nan 8.270 nan 0.000 0.492 38 V N 3.528 123.442 119.914 -0.000 0.000 2.417 38 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 38 V C -0.375 175.715 176.094 -0.007 0.000 1.024 38 V CA -0.870 61.429 62.300 -0.001 0.000 0.861 38 V CB 2.091 33.913 31.823 -0.002 0.000 0.985 38 V HN 0.375 nan 8.190 nan 0.000 0.436 39 V N 5.713 125.635 119.914 0.014 0.000 2.350 39 V HA 0.386 4.506 4.120 -0.000 0.000 0.285 39 V C -0.118 175.999 176.094 0.039 0.000 1.014 39 V CA -0.608 61.708 62.300 0.025 0.000 0.831 39 V CB 1.721 33.649 31.823 0.176 0.000 1.000 39 V HN 0.611 nan 8.190 nan 0.000 0.433 40 V N 6.095 126.005 119.914 -0.008 0.000 2.432 40 V HA 0.481 4.601 4.120 -0.000 0.000 0.275 40 V C 0.029 176.148 176.094 0.041 0.000 1.043 40 V CA -0.324 61.980 62.300 0.006 0.000 0.925 40 V CB 1.632 33.448 31.823 -0.012 0.000 0.985 40 V HN 0.611 nan 8.190 nan 0.000 0.466 41 V N 5.620 125.565 119.914 0.052 0.000 2.680 41 V HA 0.636 4.756 4.120 -0.000 0.000 0.309 41 V C 0.150 176.260 176.094 0.026 0.000 1.052 41 V CA -0.964 61.387 62.300 0.085 0.000 0.908 41 V CB 1.659 33.554 31.823 0.121 0.000 1.001 41 V HN 0.924 nan 8.190 nan 0.000 0.431 42 R N 1.082 121.604 120.500 0.036 0.000 3.493 42 R HA -0.141 4.199 4.340 -0.000 0.000 0.297 42 R C 0.813 177.130 176.300 0.028 0.000 1.145 42 R CA 0.572 56.684 56.100 0.021 0.000 0.792 42 R CB -2.653 27.647 30.300 -0.000 0.000 1.368 42 R HN 0.791 nan 8.270 nan 0.000 0.454 43 C N 1.378 120.699 119.300 0.036 0.000 2.419 43 C HA -0.122 4.338 4.460 -0.000 0.000 0.281 43 C C 2.735 177.757 174.990 0.054 0.000 1.336 43 C CA 1.048 60.087 59.018 0.036 0.000 1.770 43 C CB -0.588 27.169 27.740 0.028 0.000 1.929 43 C HN 0.665 nan 8.230 nan 0.000 0.509 44 E N 2.076 122.315 120.200 0.066 0.000 2.153 44 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 44 E C 1.164 177.837 176.600 0.121 0.000 0.988 44 E CA 1.487 57.943 56.400 0.094 0.000 0.811 44 E CB -0.661 29.091 29.700 0.087 0.000 0.746 44 E HN 0.705 nan 8.360 nan 0.000 0.466 45 E N 0.390 120.667 120.200 0.128 0.000 2.479 45 E HA 0.208 4.558 4.350 -0.000 0.000 0.193 45 E C 0.564 177.328 176.600 0.274 0.000 1.049 45 E CA -0.378 56.150 56.400 0.214 0.000 0.870 45 E CB 0.278 30.065 29.700 0.145 0.000 0.944 45 E HN 0.275 nan 8.360 nan 0.000 0.492 46 I N 0.801 121.469 120.570 0.164 0.000 2.638 46 I HA 0.015 4.184 4.170 -0.000 0.000 0.286 46 I C -0.285 175.916 176.117 0.140 0.000 1.088 46 I CA -0.247 61.145 61.300 0.153 0.000 1.397 46 I CB 0.690 38.749 38.000 0.098 0.000 1.414 46 I HN 0.013 nan 8.210 nan 0.000 0.566 47 C N 7.224 126.608 119.300 0.141 0.000 2.435 47 C HA 0.577 5.037 4.460 -0.000 0.000 0.333 47 C C -0.108 174.962 174.990 0.134 0.000 1.202 47 C CA -0.657 58.447 59.018 0.142 0.000 1.830 47 C CB 1.143 28.941 27.740 0.096 0.000 2.326 47 C HN 0.654 nan 8.230 nan 0.000 0.507 48 M N 2.273 121.957 119.600 0.140 0.000 2.190 48 M HA 0.257 4.736 4.480 -0.000 0.000 0.312 48 M C 0.107 176.489 176.300 0.138 0.000 0.990 48 M CA 0.156 55.532 55.300 0.125 0.000 0.927 48 M CB 1.741 34.417 32.600 0.127 0.000 1.571 48 M HN 0.712 nan 8.290 nan 0.000 0.427 49 S N 1.983 117.755 115.700 0.120 0.000 2.568 49 S HA 0.649 5.119 4.470 -0.000 0.000 0.282 49 S C 0.215 174.870 174.600 0.092 0.000 1.338 49 S CA 0.875 59.145 58.200 0.117 0.000 1.045 49 S CB 0.391 63.644 63.200 0.088 0.000 0.873 49 S HN 1.004 nan 8.310 nan 0.000 0.516 50 G N 1.711 110.566 108.800 0.093 0.000 2.525 50 G HA2 0.253 4.213 3.960 -0.000 0.000 0.685 50 G HA3 0.253 4.213 3.960 -0.000 0.000 0.685 50 G C -0.135 174.797 174.900 0.052 0.000 1.285 50 G CA -0.494 44.643 45.100 0.062 0.000 0.849 50 G HN 1.078 nan 8.290 nan 0.000 0.653 51 G N -0.372 108.448 108.800 0.033 0.000 2.299 51 G HA2 0.515 4.475 3.960 -0.000 0.000 0.256 51 G HA3 0.515 4.475 3.960 -0.000 0.000 0.256 51 G C 1.423 176.327 174.900 0.006 0.000 1.259 51 G CA 0.481 45.595 45.100 0.023 0.000 0.943 51 G HN 1.527 nan 8.290 nan 0.000 0.479 52 L N 3.778 124.996 121.223 -0.008 0.000 2.054 52 L HA -0.244 4.096 4.340 -0.000 0.000 0.220 52 L C 2.885 179.754 176.870 -0.003 0.000 1.081 52 L CA 1.883 56.710 54.840 -0.021 0.000 0.780 52 L CB -0.116 41.915 42.059 -0.047 0.000 0.893 52 L HN 0.425 nan 8.230 nan 0.000 0.438 53 V N -0.091 119.820 119.914 -0.005 0.000 2.469 53 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 53 V C 2.582 178.674 176.094 -0.003 0.000 1.064 53 V CA 2.309 64.607 62.300 -0.004 0.000 1.066 53 V CB -1.161 30.656 31.823 -0.009 0.000 0.667 53 V HN 0.638 nan 8.190 nan 0.000 0.461 54 R N -0.451 120.047 120.500 -0.005 0.000 2.156 54 R HA 0.001 4.341 4.340 -0.000 0.000 0.207 54 R C 2.101 178.392 176.300 -0.016 0.000 1.040 54 R CA 0.497 56.587 56.100 -0.017 0.000 1.013 54 R CB -0.247 30.040 30.300 -0.022 0.000 0.931 54 R HN 0.384 nan 8.270 nan 0.000 0.465 55 Q N 1.498 121.309 119.800 0.019 0.000 2.079 55 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 55 Q C 1.877 177.959 176.000 0.137 0.000 0.974 55 Q CA 1.663 57.510 55.803 0.074 0.000 0.840 55 Q CB -0.118 28.698 28.738 0.130 0.000 0.898 55 Q HN 0.323 nan 8.270 nan 0.000 0.430 56 K N 0.821 121.284 120.400 0.106 0.000 2.057 56 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 56 K C 2.162 178.808 176.600 0.076 0.000 1.049 56 K CA 1.579 57.933 56.287 0.111 0.000 0.931 56 K CB -0.082 32.442 32.500 0.041 0.000 0.714 56 K HN 0.160 nan 8.250 nan 0.000 0.440 57 M N 0.673 120.284 119.600 0.018 0.000 2.159 57 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 57 M C 1.869 178.142 176.300 -0.045 0.000 1.063 57 M CA 1.862 57.154 55.300 -0.013 0.000 1.110 57 M CB -0.457 32.125 32.600 -0.029 0.000 1.374 57 M HN 0.045 nan 8.290 nan 0.000 0.411 58 K N -0.406 119.924 120.400 -0.116 0.000 2.025 58 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 58 K C 1.858 178.321 176.600 -0.228 0.000 1.049 58 K CA 1.867 58.009 56.287 -0.242 0.000 0.933 58 K CB -0.604 31.595 32.500 -0.500 0.000 0.714 58 K HN 0.533 nan 8.250 nan 0.000 0.438 59 Y N 0.568 120.908 120.300 0.068 0.000 2.200 59 Y HA -0.169 4.381 4.550 -0.000 0.000 0.290 59 Y C 2.205 178.145 175.900 0.065 0.000 1.137 59 Y CA 0.657 58.826 58.100 0.115 0.000 1.163 59 Y CB -0.173 38.374 38.460 0.145 0.000 0.988 59 Y HN 0.112 nan 8.280 nan 0.000 0.518 60 L N 1.469 122.784 121.223 0.154 0.000 2.127 60 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 60 L C 2.405 179.284 176.870 0.015 0.000 1.089 60 L CA 1.689 56.572 54.840 0.073 0.000 0.757 60 L CB -0.520 41.565 42.059 0.043 0.000 0.899 60 L HN 0.216 nan 8.230 nan 0.000 0.434 61 R N -2.316 118.169 120.500 -0.025 0.000 2.092 61 R HA -0.177 4.163 4.340 -0.000 0.000 0.231 61 R C 2.201 178.411 176.300 -0.150 0.000 1.119 61 R CA 1.659 57.707 56.100 -0.087 0.000 0.970 61 R CB -1.257 28.976 30.300 -0.111 0.000 0.864 61 R HN 0.216 nan 8.270 nan 0.000 0.440 62 F N 1.606 121.439 119.950 -0.195 0.000 2.134 62 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 62 F C 2.136 177.803 175.800 -0.220 0.000 1.097 62 F CA 1.121 58.924 58.000 -0.329 0.000 1.264 62 F CB -0.232 38.281 39.000 -0.811 0.000 1.001 62 F HN -0.052 nan 8.300 nan 0.000 0.479 63 L N -0.521 120.754 121.223 0.087 0.000 2.046 63 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 63 L C 2.689 179.583 176.870 0.040 0.000 1.077 63 L CA 1.311 56.209 54.840 0.096 0.000 0.747 63 L CB -0.360 41.755 42.059 0.094 0.000 0.896 63 L HN 0.049 nan 8.230 nan 0.000 0.432 64 R N -0.103 120.392 120.500 -0.008 0.000 2.096 64 R HA -0.198 4.141 4.340 -0.000 0.000 0.235 64 R C 2.258 178.521 176.300 -0.062 0.000 1.127 64 R CA 1.248 57.328 56.100 -0.032 0.000 0.968 64 R CB -0.025 30.248 30.300 -0.044 0.000 0.861 64 R HN 0.142 nan 8.270 nan 0.000 0.440 65 K N 0.636 120.958 120.400 -0.129 0.000 2.439 65 K HA -0.110 4.210 4.320 -0.000 0.000 0.197 65 K C 1.932 178.483 176.600 -0.081 0.000 1.041 65 K CA 0.473 56.627 56.287 -0.223 0.000 0.970 65 K CB 0.031 32.172 32.500 -0.598 0.000 0.773 65 K HN 0.124 nan 8.250 nan 0.000 0.479 66 R N 1.035 121.570 120.500 0.058 0.000 2.115 66 R HA -0.064 4.276 4.340 -0.000 0.000 0.226 66 R C 1.831 178.171 176.300 0.068 0.000 1.100 66 R CA 1.054 57.235 56.100 0.136 0.000 0.980 66 R CB -0.392 30.003 30.300 0.158 0.000 0.875 66 R HN 0.229 nan 8.270 nan 0.000 0.445 67 M N 1.088 120.706 119.600 0.030 0.000 2.156 67 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 67 M C -0.640 175.662 176.300 0.002 0.000 1.067 67 M CA 1.637 56.946 55.300 0.014 0.000 1.131 67 M CB 0.115 32.717 32.600 0.004 0.000 1.368 67 M HN 0.215 nan 8.290 nan 0.000 0.416 68 N N -1.705 116.987 118.700 -0.013 0.000 2.396 68 N HA 0.256 4.996 4.740 -0.000 0.000 0.275 68 N C -1.042 174.448 175.510 -0.034 0.000 1.218 68 N CA -0.818 52.220 53.050 -0.019 0.000 0.812 68 N CB 1.277 39.750 38.487 -0.024 0.000 1.592 68 N HN -0.127 nan 8.380 nan 0.000 0.480 69 T N -0.585 113.955 114.554 -0.024 0.000 2.902 69 T HA 0.493 4.843 4.350 -0.000 0.000 0.280 69 T C -0.933 173.771 174.700 0.007 0.000 0.992 69 T CA -0.520 61.574 62.100 -0.010 0.000 1.015 69 T CB 0.228 69.090 68.868 -0.011 0.000 1.044 69 T HN 0.473 nan 8.240 nan 0.000 0.520 70 K N 3.903 124.310 120.400 0.011 0.000 2.483 70 K HA 0.422 4.742 4.320 -0.000 0.000 0.256 70 K C -1.747 174.870 176.600 0.029 0.000 0.961 70 K CA -1.399 54.896 56.287 0.013 0.000 0.873 70 K CB 1.676 34.178 32.500 0.002 0.000 1.107 70 K HN 0.499 nan 8.250 nan 0.000 0.432 71 P HA 0.291 nan 4.420 nan 0.000 0.299 71 P C 0.164 177.459 177.300 -0.010 0.000 1.363 71 P CA -0.015 63.138 63.100 0.089 0.000 0.837 71 P CB 0.216 32.039 31.700 0.206 0.000 2.115 72 S N -2.639 112.984 115.700 -0.128 0.000 3.756 72 S HA 0.200 4.670 4.470 -0.000 0.000 0.183 72 S C 0.164 174.706 174.600 -0.097 0.000 1.093 72 S CA 0.489 58.539 58.200 -0.249 0.000 1.303 72 S CB -0.335 62.605 63.200 -0.433 0.000 1.593 72 S HN 0.452 nan 8.310 nan 0.000 0.841 73 H N 1.457 120.545 119.070 0.029 0.000 3.179 73 H HA 0.093 4.649 4.556 -0.000 0.000 0.250 73 H C 0.621 175.973 175.328 0.041 0.000 1.142 73 H CA 1.299 57.367 56.048 0.034 0.000 1.165 73 H CB -1.770 28.013 29.762 0.035 0.000 1.253 73 H HN 1.600 nan 8.280 nan 0.000 0.325 74 G N -0.878 107.993 108.800 0.117 0.000 2.712 74 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.686 74 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.686 74 G C -2.564 172.410 174.900 0.124 0.000 1.181 74 G CA -0.772 44.394 45.100 0.111 0.000 0.762 74 G HN 0.279 nan 8.290 nan 0.000 0.641 75 P HA 0.428 nan 4.420 nan 0.000 0.265 75 P C -0.077 177.346 177.300 0.205 0.000 1.193 75 P CA -0.046 63.182 63.100 0.215 0.000 0.765 75 P CB 1.117 32.976 31.700 0.265 0.000 0.823 76 I N 2.317 122.949 120.570 0.103 0.000 2.969 76 I HA 0.470 4.640 4.170 -0.000 0.000 0.307 76 I C -1.704 174.236 176.117 -0.294 0.000 1.149 76 I CA -0.944 60.295 61.300 -0.102 0.000 1.008 76 I CB 2.536 40.408 38.000 -0.213 0.000 1.232 76 I HN 0.426 nan 8.210 nan 0.000 0.435 77 H N 4.884 123.650 119.070 -0.507 0.000 2.966 77 H HA 0.525 5.081 4.556 -0.000 0.000 0.347 77 H C -1.685 173.397 175.328 -0.410 0.000 1.048 77 H CA -0.226 55.518 56.048 -0.507 0.000 1.295 77 H CB 1.545 31.102 29.762 -0.342 0.000 1.744 77 H HN 0.324 nan 8.280 nan 0.000 0.513 78 F N 3.401 123.110 119.950 -0.402 0.000 2.404 78 F HA 0.358 4.885 4.527 -0.000 0.000 0.339 78 F C 1.541 177.183 175.800 -0.263 0.000 1.105 78 F CA -0.535 57.326 58.000 -0.232 0.000 1.087 78 F CB 1.425 40.313 39.000 -0.186 0.000 1.143 78 F HN 0.522 nan 8.300 nan 0.000 0.491 79 R N 1.615 122.134 120.500 0.032 0.000 2.200 79 R HA 0.247 4.587 4.340 -0.000 0.000 0.208 79 R C 0.223 176.497 176.300 -0.044 0.000 1.033 79 R CA 0.489 56.560 56.100 -0.049 0.000 1.000 79 R CB 0.128 30.373 30.300 -0.091 0.000 0.906 79 R HN 0.596 nan 8.270 nan 0.000 0.462 80 A N 0.867 123.699 122.820 0.019 0.000 2.356 80 A HA 0.419 4.738 4.320 -0.000 0.000 0.323 80 A C -2.037 175.549 177.584 0.004 0.000 1.119 80 A CA -1.846 50.214 52.037 0.038 0.000 0.790 80 A CB 1.170 20.215 19.000 0.075 0.000 1.273 80 A HN -0.132 nan 8.150 nan 0.000 0.452 81 P HA -0.153 nan 4.420 nan 0.000 0.217 81 P C 1.416 178.709 177.300 -0.013 0.000 1.150 81 P CA 2.044 65.143 63.100 -0.002 0.000 0.832 81 P CB 0.120 31.846 31.700 0.043 0.000 0.787 82 A N 0.513 123.326 122.820 -0.012 0.000 1.933 82 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 82 A C 2.203 179.743 177.584 -0.073 0.000 1.175 82 A CA 1.755 53.773 52.037 -0.031 0.000 0.628 82 A CB -0.952 18.029 19.000 -0.032 0.000 0.814 82 A HN 0.187 nan 8.150 nan 0.000 0.444 83 K N -0.565 119.758 120.400 -0.128 0.000 2.243 83 K HA 0.151 4.471 4.320 -0.000 0.000 0.201 83 K C 1.635 178.116 176.600 -0.198 0.000 1.051 83 K CA 0.535 56.641 56.287 -0.302 0.000 0.970 83 K CB -0.072 32.116 32.500 -0.521 0.000 0.755 83 K HN 0.322 nan 8.250 nan 0.000 0.465 84 I N 1.333 121.853 120.570 -0.083 0.000 2.208 84 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 84 I C 2.260 178.368 176.117 -0.015 0.000 1.097 84 I CA 1.149 62.412 61.300 -0.062 0.000 1.363 84 I CB -0.682 37.240 38.000 -0.130 0.000 1.051 84 I HN 0.179 nan 8.210 nan 0.000 0.413 85 L N 0.051 121.268 121.223 -0.010 0.000 2.046 85 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 85 L C 2.362 179.239 176.870 0.011 0.000 1.077 85 L CA 1.770 56.614 54.840 0.007 0.000 0.747 85 L CB -0.959 41.105 42.059 0.009 0.000 0.896 85 L HN 0.301 nan 8.230 nan 0.000 0.432 86 W N 0.530 121.718 121.300 -0.186 0.000 2.358 86 W HA -0.258 4.402 4.660 -0.000 0.000 0.303 86 W C 2.863 179.282 176.519 -0.166 0.000 1.208 86 W CA 2.194 59.411 57.345 -0.214 0.000 1.274 86 W CB -0.143 29.106 29.460 -0.352 0.000 1.138 86 W HN 0.139 nan 8.180 nan 0.000 0.515 87 R N -0.021 120.499 120.500 0.034 0.000 2.091 87 R HA -0.144 4.195 4.340 -0.000 0.000 0.238 87 R C 2.100 178.353 176.300 -0.078 0.000 1.136 87 R CA 2.557 58.669 56.100 0.020 0.000 0.959 87 R CB -1.245 29.151 30.300 0.162 0.000 0.856 87 R HN 0.072 nan 8.270 nan 0.000 0.437 88 T N 0.605 115.132 114.554 -0.044 0.000 2.708 88 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 88 T C 1.653 176.287 174.700 -0.109 0.000 1.037 88 T CA 1.510 63.587 62.100 -0.040 0.000 1.146 88 T CB -0.258 68.613 68.868 0.005 0.000 0.865 88 T HN 0.124 nan 8.240 nan 0.000 0.435 89 I N 0.824 121.287 120.570 -0.179 0.000 2.286 89 I HA -0.039 4.131 4.170 -0.000 0.000 0.248 89 I C 2.074 178.017 176.117 -0.290 0.000 1.115 89 I CA 1.098 62.264 61.300 -0.223 0.000 1.392 89 I CB -0.110 37.744 38.000 -0.243 0.000 1.065 89 I HN -0.100 nan 8.210 nan 0.000 0.418 90 R N 0.334 120.564 120.500 -0.450 0.000 2.346 90 R HA 0.139 4.478 4.340 -0.000 0.000 0.225 90 R C 1.393 177.511 176.300 -0.304 0.000 0.987 90 R CA 0.581 56.426 56.100 -0.424 0.000 1.106 90 R CB -0.845 29.050 30.300 -0.675 0.000 1.090 90 R HN 0.429 nan 8.270 nan 0.000 0.502 91 G N -1.291 107.373 108.800 -0.226 0.000 2.739 91 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.200 91 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.200 91 G C 1.308 176.204 174.900 -0.006 0.000 1.069 91 G CA -0.220 44.752 45.100 -0.214 0.000 0.768 91 G HN 0.131 nan 8.290 nan 0.000 0.565 92 M N 0.745 120.332 119.600 -0.021 0.000 2.117 92 M HA 0.128 4.608 4.480 -0.000 0.000 0.262 92 M C 0.844 177.165 176.300 0.034 0.000 1.065 92 M CA 1.045 56.350 55.300 0.008 0.000 1.114 92 M CB -0.387 32.200 32.600 -0.021 0.000 1.361 92 M HN 0.040 nan 8.290 nan 0.000 0.408 93 I N 2.146 122.731 120.570 0.025 0.000 2.474 93 I HA 0.094 4.264 4.170 -0.000 0.000 0.287 93 I C -1.789 174.374 176.117 0.076 0.000 1.048 93 I CA -2.037 59.278 61.300 0.024 0.000 1.383 93 I CB 0.531 38.519 38.000 -0.020 0.000 1.412 93 I HN -0.040 nan 8.210 nan 0.000 0.531 94 P HA -0.115 nan 4.420 nan 0.000 0.253 94 P C -0.412 176.791 177.300 -0.162 0.000 1.170 94 P CA 0.528 63.545 63.100 -0.138 0.000 0.806 94 P CB -0.181 31.455 31.700 -0.107 0.000 0.775 95 H N 2.030 121.084 119.070 -0.027 0.000 2.499 95 H HA 0.438 4.994 4.556 -0.000 0.000 0.262 95 H C -0.216 175.107 175.328 -0.009 0.000 1.363 95 H CA -0.803 55.226 56.048 -0.032 0.000 1.072 95 H CB 0.072 29.806 29.762 -0.046 0.000 1.602 95 H HN 0.268 nan 8.280 nan 0.000 0.526 96 K N 0.258 120.602 120.400 -0.093 0.000 2.722 96 K HA 0.107 4.427 4.320 -0.000 0.000 0.174 96 K C -0.542 176.037 176.600 -0.035 0.000 1.173 96 K CA 0.001 56.260 56.287 -0.046 0.000 1.143 96 K CB 1.588 34.040 32.500 -0.080 0.000 0.850 96 K HN 0.295 nan 8.250 nan 0.000 0.477 97 T N -1.519 113.018 114.554 -0.029 0.000 2.923 97 T HA 0.581 4.931 4.350 -0.000 0.000 0.311 97 T C 0.405 175.102 174.700 -0.006 0.000 1.183 97 T CA -0.079 62.009 62.100 -0.021 0.000 1.020 97 T CB 1.519 70.367 68.868 -0.034 0.000 1.165 97 T HN 0.018 nan 8.240 nan 0.000 0.482 98 A N 3.467 126.288 122.820 0.001 0.000 1.940 98 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 98 A C 2.194 179.782 177.584 0.006 0.000 1.176 98 A CA 1.792 53.834 52.037 0.009 0.000 0.631 98 A CB -0.555 18.451 19.000 0.009 0.000 0.814 98 A HN 0.845 nan 8.150 nan 0.000 0.446 99 R N -0.708 119.792 120.500 -0.001 0.000 2.120 99 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 99 R C 2.194 178.491 176.300 -0.004 0.000 1.123 99 R CA 1.414 57.512 56.100 -0.002 0.000 0.975 99 R CB -0.484 29.812 30.300 -0.007 0.000 0.866 99 R HN 0.504 nan 8.270 nan 0.000 0.446 100 G N -0.161 108.633 108.800 -0.009 0.000 2.396 100 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.214 100 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.214 100 G C 1.231 176.128 174.900 -0.005 0.000 1.166 100 G CA 0.273 45.366 45.100 -0.012 0.000 0.793 100 G HN 0.262 nan 8.290 nan 0.000 0.533 101 E N 0.716 120.921 120.200 0.008 0.000 2.077 101 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 101 E C 2.745 179.364 176.600 0.032 0.000 0.989 101 E CA 1.148 57.563 56.400 0.025 0.000 0.800 101 E CB -0.353 29.371 29.700 0.040 0.000 0.746 101 E HN 0.306 nan 8.360 nan 0.000 0.452 102 A N 0.443 123.278 122.820 0.025 0.000 1.972 102 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 102 A C 2.328 179.924 177.584 0.020 0.000 1.169 102 A CA 1.807 53.860 52.037 0.026 0.000 0.635 102 A CB -0.730 18.282 19.000 0.019 0.000 0.810 102 A HN 0.321 nan 8.150 nan 0.000 0.446 103 A N -0.340 122.485 122.820 0.007 0.000 1.898 103 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 103 A C 2.114 179.694 177.584 -0.007 0.000 1.181 103 A CA 1.604 53.640 52.037 -0.001 0.000 0.620 103 A CB -0.623 18.371 19.000 -0.011 0.000 0.819 103 A HN 0.759 nan 8.150 nan 0.000 0.442 104 L N -0.032 121.179 121.223 -0.020 0.000 2.042 104 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 104 L C 2.466 179.374 176.870 0.064 0.000 1.076 104 L CA 2.373 57.185 54.840 -0.046 0.000 0.749 104 L CB -0.603 41.403 42.059 -0.089 0.000 0.893 104 L HN 0.303 nan 8.230 nan 0.000 0.432 105 A N -0.813 122.062 122.820 0.092 0.000 2.209 105 A HA -0.089 4.231 4.320 -0.000 0.000 0.212 105 A C 2.209 179.841 177.584 0.080 0.000 1.158 105 A CA 1.051 53.160 52.037 0.119 0.000 0.742 105 A CB -0.595 18.462 19.000 0.094 0.000 0.790 105 A HN 0.563 nan 8.150 nan 0.000 0.472 106 R N -1.486 119.045 120.500 0.051 0.000 2.300 106 R HA 0.220 4.560 4.340 -0.000 0.000 0.199 106 R C -0.112 176.204 176.300 0.026 0.000 0.920 106 R CA -0.241 55.878 56.100 0.033 0.000 1.046 106 R CB -0.055 30.256 30.300 0.018 0.000 0.984 106 R HN 0.408 nan 8.270 nan 0.000 0.493 107 L N 1.370 122.618 121.223 0.041 0.000 2.312 107 L HA 0.273 4.613 4.340 -0.000 0.000 0.281 107 L C -0.730 176.150 176.870 0.016 0.000 1.070 107 L CA 0.099 54.956 54.840 0.027 0.000 0.805 107 L CB 0.903 42.983 42.059 0.035 0.000 1.174 107 L HN -0.147 nan 8.230 nan 0.000 0.434 108 K N 3.933 124.277 120.400 -0.094 0.000 2.375 108 K HA 0.841 5.161 4.320 -0.000 0.000 0.249 108 K C -1.383 175.029 176.600 -0.313 0.000 0.942 108 K CA -0.875 55.249 56.287 -0.272 0.000 0.806 108 K CB 2.045 34.209 32.500 -0.560 0.000 1.227 108 K HN 0.683 nan 8.250 nan 0.000 0.430 109 A N 2.781 125.415 122.820 -0.309 0.000 2.318 109 A HA 0.625 4.945 4.320 -0.000 0.000 0.317 109 A C -1.566 175.892 177.584 -0.212 0.000 1.159 109 A CA -0.521 51.404 52.037 -0.186 0.000 0.799 109 A CB 0.424 19.392 19.000 -0.054 0.000 1.194 109 A HN 0.714 nan 8.150 nan 0.000 0.479 110 Y N 0.769 121.061 120.300 -0.013 0.000 2.462 110 Y HA 0.450 5.000 4.550 -0.000 0.000 0.346 110 Y C 0.104 175.983 175.900 -0.036 0.000 0.976 110 Y CA -0.783 57.293 58.100 -0.039 0.000 1.044 110 Y CB 2.342 40.769 38.460 -0.055 0.000 1.230 110 Y HN 0.709 nan 8.280 nan 0.000 0.455 111 E N 1.204 121.480 120.200 0.127 0.000 2.156 111 E HA 0.457 4.806 4.350 -0.000 0.000 0.279 111 E C 0.562 177.170 176.600 0.014 0.000 0.965 111 E CA 0.477 56.908 56.400 0.052 0.000 0.789 111 E CB 1.606 31.324 29.700 0.029 0.000 1.098 111 E HN 0.837 nan 8.360 nan 0.000 0.397 112 G N 2.301 111.107 108.800 0.009 0.000 4.026 112 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.309 112 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.309 112 G C -0.258 174.633 174.900 -0.016 0.000 1.411 112 G CA 0.114 45.207 45.100 -0.012 0.000 1.037 112 G HN 0.808 nan 8.290 nan 0.000 0.687 113 V N 3.638 123.520 119.914 -0.054 0.000 2.891 113 V HA 0.671 4.791 4.120 -0.000 0.000 0.304 113 V C -2.131 173.835 176.094 -0.213 0.000 1.171 113 V CA -0.825 61.426 62.300 -0.082 0.000 0.943 113 V CB 2.271 34.053 31.823 -0.067 0.000 1.037 113 V HN 0.763 nan 8.190 nan 0.000 0.427 114 P HA 0.268 nan 4.420 nan 0.000 0.271 114 P C -2.770 174.260 177.300 -0.449 0.000 1.244 114 P CA -1.120 61.582 63.100 -0.664 0.000 0.793 114 P CB -0.375 30.564 31.700 -1.269 0.000 0.984 115 P HA 0.030 nan 4.420 nan 0.000 0.261 115 P C -2.234 174.903 177.300 -0.271 0.000 1.165 115 P CA -0.525 62.424 63.100 -0.251 0.000 0.759 115 P CB -1.418 30.168 31.700 -0.190 0.000 0.772 116 P HA -0.080 nan 4.420 nan 0.000 0.251 116 P C -0.675 176.657 177.300 0.053 0.000 1.154 116 P CA 0.822 63.880 63.100 -0.071 0.000 0.805 116 P CB -0.525 31.167 31.700 -0.013 0.000 0.759 117 Y N 2.397 122.677 120.300 -0.033 0.000 2.691 117 Y HA 0.114 4.664 4.550 -0.000 0.000 0.338 117 Y C 1.076 176.974 175.900 -0.003 0.000 1.148 117 Y CA -0.694 57.403 58.100 -0.005 0.000 1.430 117 Y CB -0.154 38.319 38.460 0.020 0.000 1.303 117 Y HN 0.325 nan 8.280 nan 0.000 0.499 118 D N 0.493 120.985 120.400 0.155 0.000 2.328 118 D HA -0.015 4.625 4.640 -0.000 0.000 0.221 118 D C 0.961 177.297 176.300 0.061 0.000 1.072 118 D CA 0.251 54.299 54.000 0.080 0.000 0.850 118 D CB 0.353 41.183 40.800 0.050 0.000 0.922 118 D HN 0.170 nan 8.370 nan 0.000 0.516 119 R N 1.265 121.802 120.500 0.061 0.000 2.389 119 R HA 0.114 4.454 4.340 -0.000 0.000 0.295 119 R C 0.031 176.355 176.300 0.041 0.000 1.075 119 R CA 0.027 56.145 56.100 0.029 0.000 1.005 119 R CB 0.533 30.831 30.300 -0.004 0.000 0.987 119 R HN -0.058 nan 8.270 nan 0.000 0.452 120 T N 3.008 117.581 114.554 0.031 0.000 2.903 120 T HA 0.065 4.415 4.350 -0.000 0.000 0.314 120 T C -0.195 174.529 174.700 0.040 0.000 1.078 120 T CA -0.036 62.085 62.100 0.035 0.000 1.114 120 T CB 0.334 69.219 68.868 0.027 0.000 0.987 120 T HN 0.429 nan 8.240 nan 0.000 0.548 121 K N 2.523 122.950 120.400 0.045 0.000 2.202 121 K HA 0.384 4.704 4.320 -0.000 0.000 0.264 121 K C 0.242 176.865 176.600 0.038 0.000 1.010 121 K CA -0.435 55.877 56.287 0.043 0.000 0.940 121 K CB 0.472 32.992 32.500 0.034 0.000 0.983 121 K HN 0.628 nan 8.250 nan 0.000 0.475 122 R N 1.894 122.420 120.500 0.043 0.000 2.562 122 R HA 0.406 4.746 4.340 -0.000 0.000 0.298 122 R C -0.236 176.129 176.300 0.108 0.000 0.961 122 R CA -0.951 55.186 56.100 0.061 0.000 0.881 122 R CB 1.083 31.412 30.300 0.048 0.000 1.159 122 R HN 0.544 nan 8.270 nan 0.000 0.450 123 M N 3.297 122.991 119.600 0.155 0.000 2.252 123 M HA 0.084 4.564 4.480 -0.000 0.000 0.329 123 M C -1.156 175.256 176.300 0.186 0.000 1.101 123 M CA 0.302 55.768 55.300 0.276 0.000 1.117 123 M CB 0.959 33.653 32.600 0.156 0.000 1.563 123 M HN 0.585 nan 8.290 nan 0.000 0.445 124 V N 6.021 126.058 119.914 0.205 0.000 2.567 124 V HA 0.238 4.358 4.120 -0.000 0.000 0.289 124 V C 0.168 176.255 176.094 -0.011 0.000 1.049 124 V CA -0.899 61.453 62.300 0.086 0.000 0.969 124 V CB 1.272 33.177 31.823 0.136 0.000 0.995 124 V HN 0.857 nan 8.190 nan 0.000 0.471 125 I N 4.076 124.646 120.570 -0.001 0.000 2.752 125 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 125 I C -1.932 174.165 176.117 -0.033 0.000 1.197 125 I CA -1.659 59.631 61.300 -0.016 0.000 1.432 125 I CB -1.012 36.986 38.000 -0.003 0.000 1.359 125 I HN 0.399 nan 8.210 nan 0.000 0.571 126 P HA -0.165 nan 4.420 nan 0.000 0.140 126 P C 0.411 177.660 177.300 -0.086 0.000 0.817 126 P CA 0.742 63.799 63.100 -0.071 0.000 1.248 126 P CB -0.032 31.639 31.700 -0.049 0.000 1.542 127 D N 1.137 121.452 120.400 -0.143 0.000 2.162 127 D HA -0.036 4.604 4.640 -0.000 0.000 0.203 127 D C 0.792 176.964 176.300 -0.212 0.000 0.967 127 D CA 0.347 54.258 54.000 -0.148 0.000 0.840 127 D CB 0.318 41.025 40.800 -0.154 0.000 0.972 127 D HN 0.254 nan 8.370 nan 0.000 0.482 128 A N 1.256 123.848 122.820 -0.381 0.000 2.520 128 A HA 0.020 4.340 4.320 -0.000 0.000 0.235 128 A C 1.394 178.912 177.584 -0.110 0.000 1.065 128 A CA -0.121 51.735 52.037 -0.303 0.000 0.764 128 A CB 0.356 19.198 19.000 -0.264 0.000 1.002 128 A HN 0.320 nan 8.150 nan 0.000 0.502 129 L N 0.525 121.725 121.223 -0.039 0.000 2.131 129 L HA 0.011 4.350 4.340 -0.000 0.000 0.206 129 L C 1.170 178.006 176.870 -0.056 0.000 1.087 129 L CA 1.221 56.042 54.840 -0.033 0.000 0.767 129 L CB -0.234 41.792 42.059 -0.054 0.000 0.917 129 L HN 0.723 nan 8.230 nan 0.000 0.441 130 K N 0.560 120.934 120.400 -0.043 0.000 2.310 130 K HA 0.259 4.579 4.320 -0.000 0.000 0.290 130 K C -0.846 175.727 176.600 -0.045 0.000 1.077 130 K CA -0.088 56.165 56.287 -0.057 0.000 0.922 130 K CB 0.551 33.030 32.500 -0.035 0.000 1.057 130 K HN -0.041 nan 8.250 nan 0.000 0.479 131 V N 4.980 124.864 119.914 -0.049 0.000 3.418 131 V HA -0.229 3.891 4.120 -0.000 0.000 0.479 131 V C -0.101 175.977 176.094 -0.027 0.000 0.682 131 V CA 0.307 62.589 62.300 -0.031 0.000 2.011 131 V CB -1.116 30.694 31.823 -0.022 0.000 2.457 131 V HN 0.967 nan 8.190 nan 0.000 0.501 132 L N 0.705 121.918 121.223 -0.016 0.000 1.301 132 L HA -0.009 4.331 4.340 -0.000 0.000 0.500 132 L C 0.463 177.337 176.870 0.008 0.000 0.778 132 L CA 1.692 56.530 54.840 -0.002 0.000 2.253 132 L CB -0.567 41.490 42.059 -0.004 0.000 1.195 132 L HN 0.996 nan 8.230 nan 0.000 0.499 133 R N 0.562 121.053 120.500 -0.015 0.000 2.360 133 R HA 0.726 5.066 4.340 -0.000 0.000 0.318 133 R C 0.135 176.430 176.300 -0.008 0.000 0.950 133 R CA -0.832 55.274 56.100 0.010 0.000 0.837 133 R CB 0.771 31.066 30.300 -0.008 0.000 1.165 133 R HN 0.172 nan 8.270 nan 0.000 0.458 134 L N 2.520 123.750 121.223 0.013 0.000 2.612 134 L HA 0.084 4.424 4.340 -0.000 0.000 0.230 134 L C 0.111 176.973 176.870 -0.013 0.000 1.140 134 L CA 0.129 54.967 54.840 -0.003 0.000 0.896 134 L CB -0.629 41.434 42.059 0.007 0.000 1.065 134 L HN 0.966 nan 8.230 nan 0.000 0.447 135 Q N -2.362 117.426 119.800 -0.019 0.000 2.241 135 Q HA 0.052 4.392 4.340 -0.000 0.000 0.233 135 Q C -2.616 173.367 176.000 -0.027 0.000 0.684 135 Q CA -0.396 55.394 55.803 -0.022 0.000 1.463 135 Q CB -2.098 26.629 28.738 -0.019 0.000 0.887 135 Q HN 0.183 nan 8.270 nan 0.000 1.005 136 P HA 0.034 nan 4.420 nan 0.000 0.299 136 P C 0.528 177.806 177.300 -0.037 0.000 1.970 136 P CA 0.641 63.702 63.100 -0.065 0.000 1.766 136 P CB -1.235 30.391 31.700 -0.124 0.000 0.236 137 G N -1.481 107.294 108.800 -0.042 0.000 2.137 137 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.237 137 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.237 137 G C 0.496 175.492 174.900 0.160 0.000 1.002 137 G CA 1.358 46.498 45.100 0.067 0.000 0.702 137 G HN 1.076 nan 8.290 nan 0.000 0.515 138 H N -1.637 117.456 119.070 0.037 0.000 1.452 138 H HA -0.177 4.379 4.556 -0.000 0.000 0.090 138 H C 1.185 176.557 175.328 0.073 0.000 2.327 138 H CA 1.291 57.365 56.048 0.044 0.000 1.901 138 H CB -0.556 29.225 29.762 0.031 0.000 2.257 138 H HN 0.626 nan 8.280 nan 0.000 0.961 139 R N 0.681 121.308 120.500 0.211 0.000 2.649 139 R HA 0.387 4.727 4.340 -0.000 0.000 0.270 139 R C -0.116 176.300 176.300 0.194 0.000 1.105 139 R CA -0.028 56.165 56.100 0.156 0.000 1.193 139 R CB 0.200 30.531 30.300 0.051 0.000 1.120 139 R HN 0.457 nan 8.270 nan 0.000 0.561 140 Y N -2.723 117.587 120.300 0.016 0.000 2.633 140 Y HA 0.724 5.274 4.550 -0.000 0.000 0.339 140 Y C -0.958 174.939 175.900 -0.005 0.000 1.045 140 Y CA -2.221 55.880 58.100 0.002 0.000 1.098 140 Y CB 1.086 39.529 38.460 -0.027 0.000 1.296 140 Y HN 0.578 nan 8.280 nan 0.000 0.494 141 C N 3.175 122.346 119.300 -0.215 0.000 2.481 141 C HA 0.646 5.106 4.460 -0.000 0.000 0.324 141 C C -0.686 174.216 174.990 -0.145 0.000 1.170 141 C CA -0.817 57.992 59.018 -0.348 0.000 1.361 141 C CB 0.222 27.872 27.740 -0.150 0.000 1.977 141 C HN 0.953 nan 8.230 nan 0.000 0.459 142 L N 5.283 126.400 121.223 -0.176 0.000 2.456 142 L HA 0.227 4.567 4.340 -0.000 0.000 0.272 142 L C 1.285 178.142 176.870 -0.021 0.000 1.189 142 L CA 0.422 55.263 54.840 0.001 0.000 0.846 142 L CB 0.713 42.797 42.059 0.042 0.000 1.111 142 L HN 0.793 nan 8.230 nan 0.000 0.475 143 L N 3.179 124.411 121.223 0.014 0.000 2.131 143 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 143 L C 1.929 178.788 176.870 -0.018 0.000 1.092 143 L CA 1.343 56.167 54.840 -0.026 0.000 0.759 143 L CB -0.688 41.365 42.059 -0.010 0.000 0.903 143 L HN 0.968 nan 8.230 nan 0.000 0.435 144 G N -1.259 107.576 108.800 0.059 0.000 2.776 144 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.209 144 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.209 144 G C 1.390 176.282 174.900 -0.013 0.000 1.145 144 G CA 0.011 45.198 45.100 0.144 0.000 0.791 144 G HN 0.421 nan 8.290 nan 0.000 0.530 145 Q N -0.929 118.816 119.800 -0.093 0.000 2.392 145 Q HA 0.337 4.677 4.340 -0.000 0.000 0.219 145 Q C 2.201 178.066 176.000 -0.225 0.000 0.895 145 Q CA -0.280 55.423 55.803 -0.167 0.000 0.929 145 Q CB 0.177 28.826 28.738 -0.148 0.000 1.077 145 Q HN 0.426 nan 8.270 nan 0.000 0.532 146 L N 0.706 121.806 121.223 -0.205 0.000 2.023 146 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 146 L C 2.117 178.813 176.870 -0.289 0.000 1.073 146 L CA 1.676 56.387 54.840 -0.216 0.000 0.745 146 L CB -0.137 41.787 42.059 -0.225 0.000 0.900 146 L HN 0.247 nan 8.230 nan 0.000 0.435 147 S N -0.534 114.965 115.700 -0.334 0.000 2.522 147 S HA -0.127 4.342 4.470 -0.000 0.000 0.227 147 S C 1.655 175.841 174.600 -0.691 0.000 0.986 147 S CA 0.620 58.611 58.200 -0.348 0.000 0.929 147 S CB -0.305 62.825 63.200 -0.118 0.000 0.769 147 S HN 0.572 nan 8.310 nan 0.000 0.529 148 K N 1.817 121.501 120.400 -1.193 0.000 2.283 148 K HA 0.012 4.332 4.320 -0.000 0.000 0.202 148 K C 1.314 177.628 176.600 -0.477 0.000 1.048 148 K CA 1.338 56.926 56.287 -1.165 0.000 0.948 148 K CB -0.296 31.644 32.500 -0.933 0.000 0.742 148 K HN 0.473 nan 8.250 nan 0.000 0.458 149 E N 0.590 120.577 120.200 -0.356 0.000 2.476 149 E HA 0.056 4.406 4.350 -0.000 0.000 0.196 149 E C 0.639 177.128 176.600 -0.185 0.000 1.029 149 E CA 0.032 56.304 56.400 -0.213 0.000 0.896 149 E CB 0.813 30.421 29.700 -0.155 0.000 1.012 149 E HN 0.149 nan 8.360 nan 0.000 0.475 150 V N -0.510 119.261 119.914 -0.238 0.000 3.431 150 V HA 0.316 4.436 4.120 -0.000 0.000 0.255 150 V C 0.662 176.560 176.094 -0.326 0.000 1.403 150 V CA 0.314 62.490 62.300 -0.207 0.000 1.101 150 V CB 1.230 32.964 31.823 -0.149 0.000 0.891 150 V HN 0.318 nan 8.190 nan 0.000 0.446 151 G N 0.040 108.606 108.800 -0.390 0.000 2.406 151 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.680 151 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.680 151 G C -0.769 173.907 174.900 -0.374 0.000 1.338 151 G CA -0.592 44.098 45.100 -0.682 0.000 0.941 151 G HN 0.489 nan 8.290 nan 0.000 0.633 152 W N 1.446 122.848 121.300 0.169 0.000 2.580 152 W HA -0.039 4.621 4.660 -0.000 0.000 0.337 152 W C 0.850 177.414 176.519 0.075 0.000 1.088 152 W CA 0.109 57.513 57.345 0.099 0.000 1.189 152 W CB -0.295 29.193 29.460 0.047 0.000 1.131 152 W HN 0.861 nan 8.180 nan 0.000 0.563 153 N N 3.003 121.860 118.700 0.263 0.000 2.443 153 N HA -0.305 4.435 4.740 -0.000 0.000 0.184 153 N C 1.459 177.038 175.510 0.115 0.000 1.037 153 N CA 1.669 54.833 53.050 0.190 0.000 0.896 153 N CB -0.786 37.822 38.487 0.201 0.000 0.959 153 N HN 0.574 nan 8.380 nan 0.000 0.442 154 Y N 0.329 120.652 120.300 0.039 0.000 2.165 154 Y HA -0.140 4.410 4.550 -0.000 0.000 0.286 154 Y C 2.291 178.207 175.900 0.028 0.000 1.155 154 Y CA 2.314 60.414 58.100 0.001 0.000 1.164 154 Y CB -0.648 37.774 38.460 -0.063 0.000 0.978 154 Y HN 0.141 nan 8.280 nan 0.000 0.513 155 A N 0.830 123.419 122.820 -0.385 0.000 1.897 155 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 155 A C 1.797 179.194 177.584 -0.312 0.000 1.181 155 A CA 1.692 53.434 52.037 -0.492 0.000 0.620 155 A CB -1.065 17.970 19.000 0.060 0.000 0.821 155 A HN 0.745 nan 8.150 nan 0.000 0.443 156 D N -1.322 119.002 120.400 -0.127 0.000 2.117 156 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 156 D C 1.629 177.854 176.300 -0.125 0.000 0.987 156 D CA 1.953 55.901 54.000 -0.086 0.000 0.829 156 D CB -1.089 39.697 40.800 -0.023 0.000 0.961 156 D HN 0.229 nan 8.370 nan 0.000 0.460 157 T N -0.041 114.422 114.554 -0.151 0.000 2.684 157 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 157 T C 1.871 176.467 174.700 -0.173 0.000 1.036 157 T CA 1.131 63.148 62.100 -0.138 0.000 1.148 157 T CB -0.330 68.480 68.868 -0.097 0.000 0.863 157 T HN 0.201 nan 8.240 nan 0.000 0.436 158 I N 0.559 120.937 120.570 -0.320 0.000 2.439 158 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 158 I C 2.711 178.743 176.117 -0.143 0.000 1.139 158 I CA 0.900 62.062 61.300 -0.231 0.000 1.438 158 I CB -0.269 37.561 38.000 -0.282 0.000 1.085 158 I HN 0.108 nan 8.210 nan 0.000 0.427 159 R N 1.544 121.957 120.500 -0.146 0.000 2.066 159 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 159 R C 2.034 178.295 176.300 -0.066 0.000 1.131 159 R CA 1.624 57.674 56.100 -0.083 0.000 0.955 159 R CB -0.525 29.732 30.300 -0.072 0.000 0.851 159 R HN 0.234 nan 8.270 nan 0.000 0.432 160 E N 0.599 120.755 120.200 -0.072 0.000 2.118 160 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 160 E C 1.945 178.512 176.600 -0.056 0.000 0.992 160 E CA 1.288 57.651 56.400 -0.062 0.000 0.804 160 E CB -0.471 29.190 29.700 -0.066 0.000 0.741 160 E HN 0.275 nan 8.360 nan 0.000 0.458 161 L N 1.846 123.036 121.223 -0.055 0.000 1.978 161 L HA -0.264 4.076 4.340 -0.000 0.000 0.218 161 L C 2.141 178.994 176.870 -0.029 0.000 1.075 161 L CA 2.096 56.914 54.840 -0.037 0.000 0.767 161 L CB -0.510 41.532 42.059 -0.028 0.000 0.890 161 L HN 0.065 nan 8.230 nan 0.000 0.434 162 E N -0.813 119.369 120.200 -0.029 0.000 2.033 162 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 162 E C 2.040 178.627 176.600 -0.022 0.000 1.011 162 E CA 1.706 58.094 56.400 -0.020 0.000 0.815 162 E CB -0.110 29.578 29.700 -0.021 0.000 0.755 162 E HN 0.577 nan 8.360 nan 0.000 0.451 163 E N 0.690 120.873 120.200 -0.029 0.000 2.077 163 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 163 E C 1.949 178.532 176.600 -0.028 0.000 0.989 163 E CA 1.026 57.409 56.400 -0.028 0.000 0.800 163 E CB -0.220 29.461 29.700 -0.033 0.000 0.746 163 E HN 0.028 nan 8.360 nan 0.000 0.452 164 K N 0.705 121.085 120.400 -0.033 0.000 2.097 164 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 164 K C 2.039 178.626 176.600 -0.022 0.000 1.050 164 K CA 0.852 57.119 56.287 -0.034 0.000 0.938 164 K CB -0.174 32.300 32.500 -0.044 0.000 0.718 164 K HN -0.007 nan 8.250 nan 0.000 0.442 165 R N 0.846 121.335 120.500 -0.018 0.000 2.075 165 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 165 R C 2.130 178.426 176.300 -0.007 0.000 1.126 165 R CA 1.273 57.367 56.100 -0.010 0.000 0.963 165 R CB -0.365 29.931 30.300 -0.007 0.000 0.858 165 R HN 0.269 nan 8.270 nan 0.000 0.435 166 K N 0.557 120.950 120.400 -0.012 0.000 2.026 166 K HA -0.125 4.194 4.320 -0.000 0.000 0.208 166 K C 2.010 178.603 176.600 -0.012 0.000 1.048 166 K CA 1.107 57.385 56.287 -0.014 0.000 0.929 166 K CB 0.027 32.516 32.500 -0.018 0.000 0.713 166 K HN 0.059 nan 8.250 nan 0.000 0.439 167 E N 0.886 121.078 120.200 -0.012 0.000 2.072 167 E HA -0.111 4.238 4.350 -0.000 0.000 0.191 167 E C 1.811 178.412 176.600 0.001 0.000 0.985 167 E CA 1.010 57.405 56.400 -0.008 0.000 0.801 167 E CB 0.050 29.742 29.700 -0.014 0.000 0.750 167 E HN 0.128 nan 8.360 nan 0.000 0.452 168 K N 0.542 120.942 120.400 0.001 0.000 2.365 168 K HA 0.071 4.391 4.320 -0.000 0.000 0.199 168 K C 1.909 178.525 176.600 0.026 0.000 1.045 168 K CA 0.687 56.980 56.287 0.011 0.000 0.962 168 K CB -0.082 32.421 32.500 0.005 0.000 0.759 168 K HN 0.046 nan 8.250 nan 0.000 0.469 169 A N 1.831 124.666 122.820 0.025 0.000 1.877 169 A HA -0.195 4.124 4.320 -0.000 0.000 0.216 169 A C 2.224 179.851 177.584 0.072 0.000 1.186 169 A CA 1.682 53.745 52.037 0.045 0.000 0.620 169 A CB -0.339 18.673 19.000 0.020 0.000 0.822 169 A HN 0.252 nan 8.150 nan 0.000 0.443 170 K N -0.240 120.183 120.400 0.038 0.000 2.026 170 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 170 K C 1.820 178.471 176.600 0.085 0.000 1.048 170 K CA 1.744 58.058 56.287 0.045 0.000 0.929 170 K CB -0.286 32.219 32.500 0.007 0.000 0.713 170 K HN 0.235 nan 8.250 nan 0.000 0.439 171 V N 0.726 120.673 119.914 0.056 0.000 2.515 171 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 171 V C 2.399 178.528 176.094 0.057 0.000 1.058 171 V CA 1.936 64.266 62.300 0.049 0.000 1.064 171 V CB -0.254 31.586 31.823 0.027 0.000 0.675 171 V HN 0.420 nan 8.190 nan 0.000 0.461 172 S N -1.406 114.334 115.700 0.067 0.000 2.368 172 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 172 S C 1.941 176.583 174.600 0.070 0.000 1.029 172 S CA 1.570 59.805 58.200 0.059 0.000 0.988 172 S CB -0.383 62.852 63.200 0.058 0.000 0.838 172 S HN 0.660 nan 8.310 nan 0.000 0.462 173 Y N 1.698 121.997 120.300 -0.002 0.000 2.128 173 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 173 Y C 1.995 177.894 175.900 -0.002 0.000 1.154 173 Y CA 2.253 60.352 58.100 -0.002 0.000 1.149 173 Y CB -0.317 38.142 38.460 -0.003 0.000 0.976 173 Y HN 0.326 nan 8.280 nan 0.000 0.505 174 D N -1.044 119.424 120.400 0.113 0.000 2.162 174 D HA -0.127 4.513 4.640 -0.000 0.000 0.203 174 D C 2.249 178.544 176.300 -0.008 0.000 0.967 174 D CA 1.243 55.270 54.000 0.045 0.000 0.840 174 D CB -0.193 40.657 40.800 0.082 0.000 0.972 174 D HN 0.398 nan 8.370 nan 0.000 0.482 175 R N 1.055 121.554 120.500 -0.002 0.000 2.096 175 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 175 R C 2.105 178.381 176.300 -0.039 0.000 1.127 175 R CA 1.078 57.170 56.100 -0.013 0.000 0.968 175 R CB -0.369 29.931 30.300 -0.001 0.000 0.861 175 R HN 0.110 nan 8.270 nan 0.000 0.440 176 R N 1.327 121.785 120.500 -0.070 0.000 2.081 176 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 176 R C 1.831 178.058 176.300 -0.122 0.000 1.131 176 R CA 1.920 57.957 56.100 -0.105 0.000 0.960 176 R CB -0.081 30.124 30.300 -0.158 0.000 0.856 176 R HN 0.277 nan 8.270 nan 0.000 0.436 177 K N -0.130 120.181 120.400 -0.148 0.000 2.147 177 K HA -0.200 4.119 4.320 -0.000 0.000 0.205 177 K C 2.183 178.746 176.600 -0.062 0.000 1.049 177 K CA 1.604 57.821 56.287 -0.117 0.000 0.936 177 K CB -0.046 32.392 32.500 -0.103 0.000 0.722 177 K HN 0.094 nan 8.250 nan 0.000 0.446 178 Q N 0.804 120.577 119.800 -0.044 0.000 2.137 178 Q HA -0.044 4.295 4.340 -0.000 0.000 0.198 178 Q C 1.856 177.840 176.000 -0.027 0.000 0.960 178 Q CA 0.866 56.653 55.803 -0.027 0.000 0.847 178 Q CB -0.112 28.616 28.738 -0.015 0.000 0.915 178 Q HN 0.180 nan 8.270 nan 0.000 0.448 179 L N 0.255 121.458 121.223 -0.032 0.000 2.042 179 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 179 L C 2.023 178.875 176.870 -0.030 0.000 1.076 179 L CA 2.232 57.056 54.840 -0.028 0.000 0.749 179 L CB -1.068 40.973 42.059 -0.030 0.000 0.893 179 L HN 0.241 nan 8.230 nan 0.000 0.432 180 A N -0.880 121.915 122.820 -0.041 0.000 1.908 180 A HA -0.269 4.050 4.320 -0.000 0.000 0.218 180 A C 2.373 179.940 177.584 -0.028 0.000 1.181 180 A CA 1.992 54.005 52.037 -0.039 0.000 0.627 180 A CB -0.558 18.410 19.000 -0.054 0.000 0.818 180 A HN 0.422 nan 8.150 nan 0.000 0.445 181 K N -0.551 119.833 120.400 -0.027 0.000 2.057 181 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 181 K C 1.898 178.490 176.600 -0.013 0.000 1.049 181 K CA 1.066 57.342 56.287 -0.018 0.000 0.931 181 K CB -0.293 32.197 32.500 -0.017 0.000 0.714 181 K HN 0.398 nan 8.250 nan 0.000 0.440 182 L N 0.809 122.024 121.223 -0.013 0.000 2.056 182 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 182 L C 1.986 178.852 176.870 -0.007 0.000 1.078 182 L CA 1.705 56.540 54.840 -0.009 0.000 0.749 182 L CB -0.515 41.539 42.059 -0.008 0.000 0.901 182 L HN 0.257 nan 8.230 nan 0.000 0.433 183 R N -0.592 119.902 120.500 -0.010 0.000 2.083 183 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 183 R C 2.177 178.473 176.300 -0.007 0.000 1.137 183 R CA 1.510 57.605 56.100 -0.008 0.000 0.951 183 R CB -0.811 29.480 30.300 -0.014 0.000 0.851 183 R HN 0.315 nan 8.270 nan 0.000 0.434 184 V N 2.147 122.055 119.914 -0.010 0.000 2.343 184 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 184 V C 2.256 178.347 176.094 -0.004 0.000 1.051 184 V CA 2.231 64.526 62.300 -0.008 0.000 1.036 184 V CB -0.451 31.365 31.823 -0.010 0.000 0.654 184 V HN 0.383 nan 8.190 nan 0.000 0.451 185 K N 1.655 122.053 120.400 -0.004 0.000 2.366 185 K HA 0.142 4.462 4.320 -0.000 0.000 0.198 185 K C 1.764 178.365 176.600 0.001 0.000 1.044 185 K CA 1.561 57.848 56.287 -0.001 0.000 0.973 185 K CB -0.459 32.040 32.500 -0.002 0.000 0.767 185 K HN 0.298 nan 8.250 nan 0.000 0.475 186 A N 2.093 124.914 122.820 0.002 0.000 1.898 186 A HA -0.134 4.186 4.320 -0.000 0.000 0.214 186 A C 2.175 179.765 177.584 0.009 0.000 1.183 186 A CA 1.156 53.197 52.037 0.006 0.000 0.622 186 A CB -0.543 18.461 19.000 0.007 0.000 0.824 186 A HN 0.616 nan 8.150 nan 0.000 0.444 187 E N -0.035 120.169 120.200 0.007 0.000 2.072 187 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 187 E C 1.665 178.270 176.600 0.009 0.000 0.985 187 E CA 1.498 57.904 56.400 0.009 0.000 0.801 187 E CB -0.299 29.403 29.700 0.003 0.000 0.750 187 E HN 0.318 nan 8.360 nan 0.000 0.452 188 K N 0.940 121.343 120.400 0.005 0.000 2.147 188 K HA 0.005 4.325 4.320 -0.000 0.000 0.205 188 K C 1.806 178.410 176.600 0.006 0.000 1.049 188 K CA 1.347 57.637 56.287 0.005 0.000 0.936 188 K CB -0.233 32.268 32.500 0.002 0.000 0.722 188 K HN 0.313 nan 8.250 nan 0.000 0.446 189 A N -0.686 122.138 122.820 0.007 0.000 2.278 189 A HA 0.363 4.682 4.320 -0.000 0.000 0.212 189 A C 1.672 179.263 177.584 0.011 0.000 1.213 189 A CA 0.831 52.872 52.037 0.008 0.000 0.840 189 A CB -0.142 18.862 19.000 0.006 0.000 0.866 189 A HN 0.215 nan 8.150 nan 0.000 0.489 190 A N -0.798 122.032 122.820 0.016 0.000 2.167 190 A HA 0.221 4.541 4.320 -0.000 0.000 0.208 190 A C 1.705 179.303 177.584 0.023 0.000 1.198 190 A CA 0.852 52.902 52.037 0.023 0.000 0.863 190 A CB -0.083 18.938 19.000 0.036 0.000 0.904 190 A HN 0.477 nan 8.150 nan 0.000 0.484 191 E N 0.428 120.639 120.200 0.018 0.000 2.072 191 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 191 E C 1.878 178.485 176.600 0.012 0.000 0.985 191 E CA 1.301 57.710 56.400 0.015 0.000 0.801 191 E CB -0.112 29.594 29.700 0.010 0.000 0.750 191 E HN 0.694 nan 8.360 nan 0.000 0.452 192 E N 1.198 121.404 120.200 0.009 0.000 2.110 192 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 192 E C 0.892 177.496 176.600 0.007 0.000 0.988 192 E CA 1.114 57.518 56.400 0.007 0.000 0.804 192 E CB -0.182 29.521 29.700 0.006 0.000 0.745 192 E HN 0.143 nan 8.360 nan 0.000 0.458 193 K N 1.496 121.901 120.400 0.009 0.000 3.517 193 K HA -0.120 4.200 4.320 -0.000 0.000 0.265 193 K C 0.956 177.558 176.600 0.004 0.000 0.596 193 K CA 0.854 57.145 56.287 0.007 0.000 0.920 193 K CB -0.496 32.009 32.500 0.009 0.000 0.934 193 K HN 0.407 nan 8.250 nan 0.000 0.372 194 L N -2.859 118.366 121.223 0.003 0.000 2.993 194 L HA -0.349 3.991 4.340 -0.000 0.000 0.419 194 L C 0.687 177.557 176.870 0.001 0.000 3.281 194 L CA 1.584 56.425 54.840 0.001 0.000 2.356 194 L CB -1.607 40.452 42.059 0.000 0.000 2.614 194 L HN 0.840 nan 8.230 nan 0.000 0.822 195 G N -2.247 106.553 108.800 0.000 0.000 2.344 195 G HA2 0.453 4.413 3.960 -0.000 0.000 0.282 195 G HA3 0.453 4.413 3.960 -0.000 0.000 0.282 195 G C -1.037 173.862 174.900 -0.002 0.000 1.281 195 G CA 0.617 45.717 45.100 -0.001 0.000 0.877 195 G HN 0.601 nan 8.290 nan 0.000 0.494 196 T N -1.750 112.803 114.554 -0.003 0.000 2.827 196 T HA 0.606 4.956 4.350 -0.000 0.000 0.328 196 T C -0.248 174.449 174.700 -0.005 0.000 1.598 196 T CA 0.139 62.236 62.100 -0.005 0.000 1.043 196 T CB 1.643 70.508 68.868 -0.006 0.000 1.447 196 T HN 0.647 nan 8.240 nan 0.000 0.491 197 Q N 0.628 120.424 119.800 -0.007 0.000 2.462 197 Q HA 0.325 4.665 4.340 -0.000 0.000 0.194 197 Q C 1.510 177.505 176.000 -0.009 0.000 0.694 197 Q CA -0.160 55.639 55.803 -0.006 0.000 0.873 197 Q CB -0.019 28.715 28.738 -0.006 0.000 1.261 197 Q HN 0.444 nan 8.270 nan 0.000 0.531 198 L N 2.164 123.381 121.223 -0.011 0.000 2.046 198 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 198 L C 1.746 178.605 176.870 -0.018 0.000 1.077 198 L CA 1.965 56.797 54.840 -0.014 0.000 0.747 198 L CB -0.249 41.802 42.059 -0.014 0.000 0.896 198 L HN 0.237 nan 8.230 nan 0.000 0.432 199 E N -0.866 119.323 120.200 -0.018 0.000 2.110 199 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 199 E C 2.145 178.727 176.600 -0.029 0.000 0.988 199 E CA 1.194 57.580 56.400 -0.023 0.000 0.804 199 E CB -0.075 29.614 29.700 -0.017 0.000 0.745 199 E HN 0.488 nan 8.360 nan 0.000 0.458 200 I N 0.918 121.475 120.570 -0.021 0.000 3.578 200 I HA -0.094 4.076 4.170 -0.000 0.000 0.295 200 I C 1.929 178.031 176.117 -0.025 0.000 1.280 200 I CA -0.047 61.241 61.300 -0.020 0.000 1.347 200 I CB 0.206 38.202 38.000 -0.007 0.000 1.051 200 I HN 0.135 nan 8.210 nan 0.000 0.460 201 L N 1.392 122.600 121.223 -0.026 0.000 2.093 201 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 201 L C 2.577 179.419 176.870 -0.047 0.000 1.085 201 L CA 1.963 56.786 54.840 -0.028 0.000 0.755 201 L CB -0.533 41.512 42.059 -0.023 0.000 0.904 201 L HN 0.183 nan 8.230 nan 0.000 0.435 202 A N 0.776 123.557 122.820 -0.064 0.000 1.883 202 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 202 A C -0.173 177.308 177.584 -0.172 0.000 1.186 202 A CA 1.978 53.951 52.037 -0.107 0.000 0.624 202 A CB -2.127 16.808 19.000 -0.109 0.000 0.822 202 A HN 0.530 nan 8.150 nan 0.000 0.444 203 P HA 0.059 nan 4.420 nan 0.000 0.241 203 P C 1.033 178.321 177.300 -0.020 0.000 1.191 203 P CA 0.522 63.517 63.100 -0.176 0.000 0.771 203 P CB -0.070 31.575 31.700 -0.092 0.000 0.929 204 I N -0.631 119.927 120.570 -0.021 0.000 3.251 204 I HA 0.005 4.175 4.170 -0.000 0.000 0.277 204 I C 1.644 177.761 176.117 0.001 0.000 1.268 204 I CA 0.633 61.939 61.300 0.010 0.000 1.449 204 I CB -0.143 37.859 38.000 0.004 0.000 1.083 204 I HN -0.171 nan 8.210 nan 0.000 0.464 205 K N 1.241 121.616 120.400 -0.042 0.000 3.016 205 K HA 0.142 4.462 4.320 -0.000 0.000 0.226 205 K C -0.699 175.846 176.600 -0.092 0.000 1.245 205 K CA -0.400 55.863 56.287 -0.040 0.000 1.174 205 K CB 0.111 32.579 32.500 -0.054 0.000 1.572 205 K HN -0.051 nan 8.250 nan 0.000 0.462 206 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 206 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 206 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 206 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 206 Y HN 0.000 nan 8.280 nan 0.000 0.758