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 1j9j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IQSKGIIVLA ELLSEEHEVF VVAPDKERSA TGHSITIHVP DATA SEQUENCE LWMKKVFISE RVVAYSTTGT PADCVKLAYN VVMDKRVDLI VSGVNRGPNM DATA SEQUENCE GMDILHSGTV SGAMEGAMMN IPSIAISSAN YESPDFEGAA RFLIDFLKEF DATA SEQUENCE DFSLLDPFTM LNINVPAGEI KGWRFTRQSR RRWNDYFEER VSPFGEKYYW DATA SEQUENCE MMGEVIEDDD RDDVDYKAVR EGYVSITPIH PFLTNEQCLK KLREVYD 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 0.000 176.399 176.300 0.166 0.000 1.140 1 M CA 0.000 55.405 55.300 0.176 0.000 0.988 1 M CB 0.000 32.645 32.600 0.076 0.000 1.302 2 R N 1.668 122.234 120.500 0.111 0.000 2.210 2 R HA 0.646 4.986 4.340 0.001 0.000 0.338 2 R C -0.915 175.445 176.300 0.100 0.000 1.062 2 R CA -0.377 55.818 56.100 0.158 0.000 0.902 2 R CB 0.572 30.922 30.300 0.084 0.000 1.050 2 R HN 0.407 nan 8.270 nan 0.000 0.461 3 I N 4.465 125.133 120.570 0.164 0.000 2.412 3 I HA 0.263 4.433 4.170 0.001 0.000 0.296 3 I C -0.384 175.831 176.117 0.163 0.000 0.987 3 I CA -1.125 60.230 61.300 0.093 0.000 1.180 3 I CB 1.418 39.439 38.000 0.035 0.000 1.340 3 I HN 0.413 nan 8.210 nan 0.000 0.455 4 L N 7.794 129.071 121.223 0.091 0.000 2.296 4 L HA 0.630 4.971 4.340 0.001 0.000 0.286 4 L C -0.802 176.114 176.870 0.078 0.000 1.023 4 L CA -0.246 54.657 54.840 0.105 0.000 0.812 4 L CB 1.611 43.702 42.059 0.053 0.000 1.223 4 L HN 0.305 nan 8.230 nan 0.000 0.421 5 V N 4.703 124.670 119.914 0.089 0.000 2.540 5 V HA 0.769 4.890 4.120 0.001 0.000 0.302 5 V C 0.052 176.176 176.094 0.050 0.000 1.035 5 V CA -0.248 62.086 62.300 0.057 0.000 0.873 5 V CB 1.694 33.545 31.823 0.046 0.000 0.992 5 V HN 0.953 nan 8.190 nan 0.000 0.428 6 T N 3.462 118.037 114.554 0.034 0.000 2.681 6 T HA 0.682 5.033 4.350 0.001 0.000 0.296 6 T C -1.496 173.213 174.700 0.015 0.000 1.157 6 T CA -0.404 61.712 62.100 0.027 0.000 1.025 6 T CB 1.920 70.803 68.868 0.025 0.000 1.441 6 T HN 0.995 nan 8.240 nan 0.000 0.504 7 N N 0.073 118.780 118.700 0.011 0.000 3.395 7 N HA 0.238 4.979 4.740 0.001 0.000 0.293 7 N C -1.122 174.395 175.510 0.011 0.000 1.489 7 N CA -0.140 52.915 53.050 0.008 0.000 0.871 7 N CB 0.430 38.914 38.487 -0.005 0.000 1.649 7 N HN 0.641 nan 8.380 nan 0.000 0.501 8 D N -1.899 118.513 120.400 0.019 0.000 2.520 8 D HA 0.134 4.775 4.640 0.001 0.000 0.223 8 D C -0.610 175.711 176.300 0.035 0.000 1.186 8 D CA 0.163 54.179 54.000 0.026 0.000 0.821 8 D CB 0.001 40.820 40.800 0.031 0.000 1.072 8 D HN 0.419 nan 8.370 nan 0.000 0.518 9 D N 0.998 121.415 120.400 0.028 0.000 2.339 9 D HA 0.305 4.946 4.640 0.001 0.000 0.217 9 D C 1.033 177.339 176.300 0.010 0.000 1.050 9 D CA 0.888 54.907 54.000 0.031 0.000 0.856 9 D CB 0.933 41.748 40.800 0.026 0.000 0.922 9 D HN 0.456 nan 8.370 nan 0.000 0.518 10 G N 1.153 109.956 108.800 0.005 0.000 2.674 10 G HA2 -0.208 3.753 3.960 0.001 0.000 0.686 10 G HA3 -0.208 3.753 3.960 0.001 0.000 0.686 10 G C 0.391 175.284 174.900 -0.012 0.000 1.195 10 G CA -0.472 44.629 45.100 0.003 0.000 0.776 10 G HN 0.184 nan 8.290 nan 0.000 0.654 11 I N 0.220 120.790 120.570 0.000 0.000 2.700 11 I HA -0.124 4.046 4.170 0.001 0.000 0.261 11 I C 2.147 178.251 176.117 -0.021 0.000 1.219 11 I CA 1.720 63.017 61.300 -0.004 0.000 1.463 11 I CB -0.003 38.008 38.000 0.017 0.000 1.092 11 I HN 0.666 nan 8.210 nan 0.000 0.452 12 Q N -0.323 119.464 119.800 -0.023 0.000 2.319 12 Q HA 0.095 4.436 4.340 0.001 0.000 0.202 12 Q C 0.860 176.825 176.000 -0.058 0.000 0.896 12 Q CA -0.162 55.623 55.803 -0.030 0.000 0.942 12 Q CB 0.409 29.139 28.738 -0.014 0.000 1.083 12 Q HN 0.352 nan 8.270 nan 0.000 0.510 13 S N 1.112 116.760 115.700 -0.085 0.000 2.549 13 S HA -0.025 4.446 4.470 0.001 0.000 0.286 13 S C 1.075 175.531 174.600 -0.241 0.000 1.314 13 S CA -0.091 58.014 58.200 -0.158 0.000 1.062 13 S CB 0.939 64.031 63.200 -0.180 0.000 0.865 13 S HN 0.311 nan 8.310 nan 0.000 0.498 14 K N 3.727 123.939 120.400 -0.313 0.000 2.147 14 K HA -0.060 4.260 4.320 0.001 0.000 0.205 14 K C 1.934 178.201 176.600 -0.554 0.000 1.049 14 K CA 1.465 57.564 56.287 -0.314 0.000 0.936 14 K CB -0.885 31.521 32.500 -0.155 0.000 0.722 14 K HN 0.805 nan 8.250 nan 0.000 0.446 15 G N 1.385 109.501 108.800 -1.140 0.000 2.450 15 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 15 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 15 G C 1.427 176.119 174.900 -0.346 0.000 1.130 15 G CA 0.800 45.275 45.100 -1.042 0.000 0.760 15 G HN 0.416 nan 8.290 nan 0.000 0.557 16 I N -0.208 120.208 120.570 -0.257 0.000 2.852 16 I HA 0.147 4.318 4.170 0.001 0.000 0.264 16 I C 2.400 178.465 176.117 -0.086 0.000 1.179 16 I CA 0.213 61.442 61.300 -0.118 0.000 1.480 16 I CB 0.085 38.035 38.000 -0.083 0.000 1.111 16 I HN 0.120 nan 8.210 nan 0.000 0.441 17 I N -0.148 120.358 120.570 -0.107 0.000 2.163 17 I HA -0.249 3.922 4.170 0.001 0.000 0.240 17 I C 2.552 178.645 176.117 -0.040 0.000 1.081 17 I CA 1.221 62.481 61.300 -0.066 0.000 1.353 17 I CB -0.466 37.495 38.000 -0.065 0.000 1.054 17 I HN 0.114 nan 8.210 nan 0.000 0.407 18 V N 1.107 120.999 119.914 -0.037 0.000 2.392 18 V HA -0.263 3.858 4.120 0.001 0.000 0.249 18 V C 2.391 178.497 176.094 0.021 0.000 1.059 18 V CA 1.855 64.160 62.300 0.009 0.000 1.051 18 V CB -0.204 31.646 31.823 0.046 0.000 0.658 18 V HN 0.354 nan 8.190 nan 0.000 0.455 19 L N 0.847 122.077 121.223 0.012 0.000 2.046 19 L HA 0.007 4.348 4.340 0.001 0.000 0.208 19 L C 2.517 179.401 176.870 0.023 0.000 1.077 19 L CA 2.581 57.438 54.840 0.029 0.000 0.747 19 L CB -1.170 40.904 42.059 0.025 0.000 0.896 19 L HN 0.334 nan 8.230 nan 0.000 0.432 20 A N -0.937 121.885 122.820 0.003 0.000 1.902 20 A HA -0.217 4.104 4.320 0.001 0.000 0.217 20 A C 2.166 179.749 177.584 -0.001 0.000 1.181 20 A CA 1.734 53.770 52.037 -0.003 0.000 0.623 20 A CB -0.615 18.369 19.000 -0.026 0.000 0.818 20 A HN 0.584 nan 8.150 nan 0.000 0.443 21 E N -0.139 120.060 120.200 -0.001 0.000 2.038 21 E HA -0.184 4.166 4.350 0.001 0.000 0.195 21 E C 2.007 178.619 176.600 0.020 0.000 1.000 21 E CA 1.393 57.795 56.400 0.003 0.000 0.803 21 E CB -0.340 29.364 29.700 0.006 0.000 0.750 21 E HN 0.628 nan 8.360 nan 0.000 0.448 22 L N 0.595 121.838 121.223 0.034 0.000 2.046 22 L HA -0.206 4.135 4.340 0.001 0.000 0.208 22 L C 2.509 179.418 176.870 0.065 0.000 1.077 22 L CA 0.922 55.791 54.840 0.048 0.000 0.747 22 L CB -0.416 41.677 42.059 0.057 0.000 0.896 22 L HN 0.172 nan 8.230 nan 0.000 0.432 23 L N -0.294 120.971 121.223 0.069 0.000 2.201 23 L HA -0.145 4.196 4.340 0.001 0.000 0.212 23 L C 2.696 179.643 176.870 0.128 0.000 1.105 23 L CA 1.240 56.144 54.840 0.107 0.000 0.775 23 L CB -0.521 41.582 42.059 0.073 0.000 0.913 23 L HN 0.377 nan 8.230 nan 0.000 0.440 24 S N -1.157 114.581 115.700 0.062 0.000 2.555 24 S HA -0.098 4.373 4.470 0.001 0.000 0.230 24 S C 1.492 176.103 174.600 0.017 0.000 0.978 24 S CA 0.409 58.628 58.200 0.031 0.000 0.934 24 S CB -0.248 62.944 63.200 -0.014 0.000 0.766 24 S HN 0.483 nan 8.310 nan 0.000 0.533 25 E N 1.334 121.551 120.200 0.028 0.000 2.150 25 E HA -0.102 4.249 4.350 0.001 0.000 0.193 25 E C 1.520 178.095 176.600 -0.042 0.000 0.985 25 E CA 1.302 57.703 56.400 0.002 0.000 0.814 25 E CB -0.057 29.653 29.700 0.017 0.000 0.752 25 E HN 0.756 nan 8.360 nan 0.000 0.466 26 E N -1.154 118.998 120.200 -0.080 0.000 2.641 26 E HA 0.130 4.481 4.350 0.001 0.000 0.224 26 E C -0.373 175.888 176.600 -0.566 0.000 0.951 26 E CA -0.047 56.171 56.400 -0.304 0.000 1.102 26 E CB 0.710 30.179 29.700 -0.386 0.000 1.091 26 E HN 0.217 nan 8.360 nan 0.000 0.507 27 H N -0.042 119.036 119.070 0.013 0.000 2.907 27 H HA 0.259 4.816 4.556 0.001 0.000 0.361 27 H C -0.919 174.416 175.328 0.013 0.000 1.194 27 H CA -0.814 55.247 56.048 0.022 0.000 1.152 27 H CB 1.353 31.134 29.762 0.033 0.000 1.867 27 H HN -0.130 nan 8.280 nan 0.000 0.561 28 E N 1.527 121.833 120.200 0.175 0.000 2.052 28 E HA 0.283 4.634 4.350 0.001 0.000 0.283 28 E C -1.038 175.634 176.600 0.119 0.000 1.071 28 E CA -0.381 56.074 56.400 0.090 0.000 0.851 28 E CB 0.402 30.204 29.700 0.170 0.000 1.066 28 E HN 0.240 nan 8.360 nan 0.000 0.396 29 V N 5.877 125.769 119.914 -0.036 0.000 2.427 29 V HA 0.333 4.453 4.120 0.001 0.000 0.286 29 V C -0.550 175.441 176.094 -0.171 0.000 1.034 29 V CA -0.436 61.867 62.300 0.004 0.000 0.893 29 V CB 0.668 32.487 31.823 -0.006 0.000 0.982 29 V HN 0.512 nan 8.190 nan 0.000 0.452 30 F N 3.434 123.390 119.950 0.012 0.000 2.493 30 F HA 0.609 5.136 4.527 0.001 0.000 0.329 30 F C -0.043 175.776 175.800 0.032 0.000 1.126 30 F CA -0.821 57.197 58.000 0.029 0.000 0.937 30 F CB 1.976 41.007 39.000 0.051 0.000 1.146 30 F HN 0.145 nan 8.300 nan 0.000 0.442 31 V N 4.479 124.496 119.914 0.171 0.000 2.384 31 V HA 0.600 4.720 4.120 0.001 0.000 0.287 31 V C -0.691 175.507 176.094 0.174 0.000 1.020 31 V CA -0.736 61.636 62.300 0.120 0.000 0.850 31 V CB 1.779 33.619 31.823 0.029 0.000 0.987 31 V HN 0.501 nan 8.190 nan 0.000 0.436 32 V N 4.428 124.425 119.914 0.139 0.000 2.462 32 V HA 0.878 4.999 4.120 0.001 0.000 0.288 32 V C 0.061 176.205 176.094 0.082 0.000 1.020 32 V CA -0.210 62.170 62.300 0.133 0.000 0.857 32 V CB 1.288 33.166 31.823 0.091 0.000 1.013 32 V HN 1.018 nan 8.190 nan 0.000 0.431 33 A N 6.278 129.146 122.820 0.080 0.000 2.569 33 A HA 1.044 5.364 4.320 0.001 0.000 0.290 33 A C -3.192 174.425 177.584 0.055 0.000 1.136 33 A CA -1.997 50.071 52.037 0.052 0.000 0.710 33 A CB 2.095 21.115 19.000 0.034 0.000 1.303 33 A HN 0.538 nan 8.150 nan 0.000 0.413 34 P HA 0.079 nan 4.420 nan 0.000 0.266 34 P C -0.274 177.052 177.300 0.043 0.000 1.195 34 P CA 0.346 63.473 63.100 0.044 0.000 0.768 34 P CB 0.538 32.258 31.700 0.033 0.000 0.838 35 D N 2.947 123.376 120.400 0.049 0.000 2.218 35 D HA -0.139 4.502 4.640 0.001 0.000 0.204 35 D C 0.344 176.661 176.300 0.029 0.000 0.976 35 D CA 1.564 55.590 54.000 0.042 0.000 0.853 35 D CB -0.244 40.583 40.800 0.044 0.000 0.939 35 D HN 0.473 nan 8.370 nan 0.000 0.481 36 K N -0.724 119.693 120.400 0.028 0.000 2.480 36 K HA 0.330 4.650 4.320 0.001 0.000 0.258 36 K C -0.617 175.998 176.600 0.026 0.000 0.990 36 K CA -0.933 55.368 56.287 0.023 0.000 0.857 36 K CB 1.954 34.466 32.500 0.020 0.000 1.384 36 K HN -0.112 nan 8.250 nan 0.000 0.446 37 E N 1.563 121.780 120.200 0.027 0.000 2.415 37 E HA -0.017 4.334 4.350 0.001 0.000 0.263 37 E C -0.797 175.825 176.600 0.037 0.000 0.995 37 E CA -0.046 56.375 56.400 0.035 0.000 0.915 37 E CB 0.621 30.349 29.700 0.046 0.000 0.951 37 E HN 0.306 nan 8.360 nan 0.000 0.449 38 R N 1.559 122.082 120.500 0.039 0.000 2.643 38 R HA 0.293 4.633 4.340 0.001 0.000 0.272 38 R C -0.096 176.230 176.300 0.042 0.000 0.995 38 R CA -0.348 55.774 56.100 0.036 0.000 1.032 38 R CB 1.585 31.904 30.300 0.030 0.000 1.126 38 R HN 0.669 nan 8.270 nan 0.000 0.505 39 S N 0.086 115.806 115.700 0.033 0.000 2.590 39 S HA 0.556 5.026 4.470 0.001 0.000 0.282 39 S C -0.011 174.610 174.600 0.035 0.000 1.136 39 S CA -0.455 57.761 58.200 0.028 0.000 1.030 39 S CB 0.481 63.686 63.200 0.010 0.000 1.195 39 S HN 0.573 nan 8.310 nan 0.000 0.506 40 A N 1.686 124.518 122.820 0.021 0.000 2.993 40 A HA 0.364 4.685 4.320 0.001 0.000 0.281 40 A C 1.214 178.832 177.584 0.056 0.000 1.847 40 A CA 0.129 52.208 52.037 0.070 0.000 1.470 40 A CB -1.716 17.260 19.000 -0.041 0.000 1.028 40 A HN 0.909 nan 8.150 nan 0.000 0.604 41 T N -1.081 113.508 114.554 0.058 0.000 3.107 41 T HA 0.411 4.762 4.350 0.001 0.000 0.249 41 T C 1.336 176.072 174.700 0.059 0.000 1.096 41 T CA 0.794 62.920 62.100 0.045 0.000 1.012 41 T CB -0.504 68.381 68.868 0.029 0.000 0.977 41 T HN 1.905 nan 8.240 nan 0.000 0.527 42 G N 1.883 110.735 108.800 0.087 0.000 2.594 42 G HA2 -0.366 3.595 3.960 0.001 0.000 0.297 42 G HA3 -0.366 3.595 3.960 0.001 0.000 0.297 42 G C 0.063 175.000 174.900 0.061 0.000 1.273 42 G CA 0.500 45.657 45.100 0.095 0.000 0.974 42 G HN 0.744 nan 8.290 nan 0.000 0.552 43 H N 1.144 120.231 119.070 0.028 0.000 2.713 43 H HA 0.541 5.098 4.556 0.001 0.000 0.294 43 H C 0.790 176.127 175.328 0.015 0.000 1.366 43 H CA 0.280 56.336 56.048 0.015 0.000 1.139 43 H CB -0.499 29.263 29.762 -0.001 0.000 1.487 43 H HN 0.430 nan 8.280 nan 0.000 0.504 44 S N 1.254 117.005 115.700 0.085 0.000 2.576 44 S HA 0.282 4.752 4.470 0.001 0.000 0.276 44 S C 0.161 174.801 174.600 0.068 0.000 1.339 44 S CA -0.420 57.827 58.200 0.079 0.000 1.039 44 S CB 0.608 63.839 63.200 0.051 0.000 0.902 44 S HN 0.554 nan 8.310 nan 0.000 0.516 45 I N -1.354 119.264 120.570 0.080 0.000 2.865 45 I HA 0.565 4.735 4.170 0.001 0.000 0.302 45 I C -0.864 175.293 176.117 0.066 0.000 1.140 45 I CA -0.856 60.483 61.300 0.066 0.000 1.021 45 I CB 2.339 40.385 38.000 0.076 0.000 1.233 45 I HN 0.281 nan 8.210 nan 0.000 0.427 46 T N 5.377 119.963 114.554 0.053 0.000 2.781 46 T HA 0.482 4.833 4.350 0.001 0.000 0.305 46 T C 0.928 175.646 174.700 0.031 0.000 1.001 46 T CA -0.275 61.862 62.100 0.062 0.000 0.950 46 T CB 0.567 69.471 68.868 0.060 0.000 0.955 46 T HN 0.659 nan 8.240 nan 0.000 0.471 47 I N -0.777 119.808 120.570 0.026 0.000 4.471 47 I HA 0.298 4.469 4.170 0.001 0.000 0.326 47 I C 1.331 177.346 176.117 -0.169 0.000 1.300 47 I CA 0.009 61.254 61.300 -0.092 0.000 1.237 47 I CB 0.005 37.900 38.000 -0.174 0.000 1.195 47 I HN 0.439 nan 8.210 nan 0.000 0.427 48 H N 1.951 121.026 119.070 0.009 0.000 2.535 48 H HA 0.284 4.841 4.556 0.001 0.000 0.273 48 H C 0.600 175.939 175.328 0.017 0.000 0.983 48 H CA 1.008 57.062 56.048 0.011 0.000 1.238 48 H CB 0.358 30.128 29.762 0.013 0.000 1.412 48 H HN 0.368 nan 8.280 nan 0.000 0.562 49 V N -2.722 117.262 119.914 0.117 0.000 3.130 49 V HA 0.527 4.648 4.120 0.001 0.000 0.310 49 V C -2.560 173.564 176.094 0.049 0.000 1.158 49 V CA -2.447 59.910 62.300 0.095 0.000 1.029 49 V CB 2.475 34.376 31.823 0.129 0.000 1.057 49 V HN -0.160 nan 8.190 nan 0.000 0.436 50 P HA 0.464 nan 4.420 nan 0.000 0.274 50 P C -1.056 176.175 177.300 -0.114 0.000 1.246 50 P CA -0.317 62.712 63.100 -0.118 0.000 0.795 50 P CB 1.122 32.666 31.700 -0.261 0.000 1.006 51 L N 0.431 121.508 121.223 -0.244 0.000 2.334 51 L HA 0.503 4.843 4.340 0.001 0.000 0.273 51 L C -0.544 176.135 176.870 -0.319 0.000 1.013 51 L CA -0.594 54.179 54.840 -0.112 0.000 0.816 51 L CB 1.193 43.224 42.059 -0.047 0.000 1.278 51 L HN 0.422 nan 8.230 nan 0.000 0.431 52 W N 2.532 123.843 121.300 0.018 0.000 2.844 52 W HA 0.725 5.385 4.660 0.001 0.000 0.340 52 W C -0.410 176.130 176.519 0.034 0.000 1.093 52 W CA -0.363 56.997 57.345 0.025 0.000 1.212 52 W CB 1.415 30.892 29.460 0.028 0.000 1.422 52 W HN 0.106 nan 8.180 nan 0.000 0.515 53 M N 2.189 121.946 119.600 0.262 0.000 2.591 53 M HA 0.447 4.928 4.480 0.001 0.000 0.306 53 M C -0.776 175.670 176.300 0.242 0.000 1.190 53 M CA -1.074 54.349 55.300 0.206 0.000 0.889 53 M CB 2.828 35.498 32.600 0.116 0.000 1.728 53 M HN 0.407 nan 8.290 nan 0.000 0.458 54 K N 2.272 122.821 120.400 0.249 0.000 2.507 54 K HA 0.327 4.647 4.320 0.001 0.000 0.251 54 K C -1.323 175.409 176.600 0.220 0.000 0.943 54 K CA -0.651 55.763 56.287 0.212 0.000 0.794 54 K CB 2.088 34.673 32.500 0.141 0.000 1.188 54 K HN 0.647 nan 8.250 nan 0.000 0.428 55 K N 4.095 124.598 120.400 0.171 0.000 2.349 55 K HA 0.194 4.515 4.320 0.001 0.000 0.289 55 K C -1.269 175.329 176.600 -0.003 0.000 1.064 55 K CA -0.378 55.880 56.287 -0.048 0.000 0.947 55 K CB 1.059 33.514 32.500 -0.075 0.000 1.007 55 K HN 0.378 nan 8.250 nan 0.000 0.478 56 V N 5.972 125.869 119.914 -0.029 0.000 2.789 56 V HA 0.527 4.647 4.120 0.001 0.000 0.311 56 V C -1.465 174.686 176.094 0.095 0.000 1.073 56 V CA -0.868 61.471 62.300 0.064 0.000 0.921 56 V CB 1.394 33.242 31.823 0.042 0.000 1.009 56 V HN 0.690 nan 8.190 nan 0.000 0.426 57 F N 5.002 124.895 119.950 -0.094 0.000 2.440 57 F HA 0.632 5.160 4.527 0.001 0.000 0.328 57 F C 0.966 176.729 175.800 -0.061 0.000 1.070 57 F CA -0.423 57.523 58.000 -0.090 0.000 1.011 57 F CB 1.900 40.852 39.000 -0.081 0.000 1.226 57 F HN 0.367 nan 8.300 nan 0.000 0.491 58 I N -0.055 120.508 120.570 -0.012 0.000 4.730 58 I HA 0.141 4.311 4.170 0.001 0.000 0.332 58 I C -0.445 175.676 176.117 0.008 0.000 1.299 58 I CA 0.233 61.525 61.300 -0.014 0.000 1.294 58 I CB 0.444 38.402 38.000 -0.070 0.000 1.317 58 I HN 0.553 nan 8.210 nan 0.000 0.457 59 S N -0.475 115.238 115.700 0.021 0.000 2.686 59 S HA 0.174 4.645 4.470 0.001 0.000 0.272 59 S C -1.132 173.490 174.600 0.037 0.000 0.937 59 S CA -1.053 57.182 58.200 0.058 0.000 1.009 59 S CB 0.869 64.072 63.200 0.004 0.000 1.276 59 S HN 0.092 nan 8.310 nan 0.000 0.459 60 E N 0.416 120.658 120.200 0.070 0.000 2.351 60 E HA 0.585 4.936 4.350 0.001 0.000 0.255 60 E C 0.271 176.843 176.600 -0.046 0.000 1.188 60 E CA -0.638 55.798 56.400 0.060 0.000 0.940 60 E CB 0.186 29.931 29.700 0.075 0.000 1.094 60 E HN 0.671 nan 8.360 nan 0.000 0.474 61 R N -2.194 118.268 120.500 -0.064 0.000 3.884 61 R HA -0.194 4.146 4.340 0.001 0.000 0.464 61 R C -0.428 175.761 176.300 -0.184 0.000 0.963 61 R CA 0.968 57.009 56.100 -0.099 0.000 1.408 61 R CB -2.014 28.249 30.300 -0.061 0.000 2.054 61 R HN 0.381 nan 8.270 nan 0.000 0.522 62 V N -2.696 117.066 119.914 -0.255 0.000 2.623 62 V HA 0.718 4.839 4.120 0.001 0.000 0.304 62 V C 0.035 175.805 176.094 -0.540 0.000 1.054 62 V CA -0.943 61.149 62.300 -0.347 0.000 0.882 62 V CB 2.375 34.052 31.823 -0.243 0.000 1.002 62 V HN -0.084 nan 8.190 nan 0.000 0.424 63 V N 4.585 124.176 119.914 -0.538 0.000 2.407 63 V HA 0.877 4.998 4.120 0.001 0.000 0.278 63 V C 0.713 176.605 176.094 -0.336 0.000 1.037 63 V CA 0.441 62.425 62.300 -0.526 0.000 0.900 63 V CB 1.104 32.743 31.823 -0.307 0.000 0.983 63 V HN 1.384 nan 8.190 nan 0.000 0.459 64 A N 4.980 127.508 122.820 -0.485 0.000 2.401 64 A HA 0.958 5.278 4.320 0.001 0.000 0.310 64 A C -1.648 175.760 177.584 -0.293 0.000 1.075 64 A CA -0.503 51.400 52.037 -0.225 0.000 0.746 64 A CB 1.427 20.306 19.000 -0.201 0.000 1.277 64 A HN 0.703 nan 8.150 nan 0.000 0.425 65 Y N 0.039 120.348 120.300 0.015 0.000 2.513 65 Y HA 0.571 5.121 4.550 0.001 0.000 0.340 65 Y C 0.424 176.351 175.900 0.045 0.000 1.055 65 Y CA -0.582 57.546 58.100 0.048 0.000 1.020 65 Y CB 2.382 40.881 38.460 0.065 0.000 1.301 65 Y HN 0.806 nan 8.280 nan 0.000 0.453 66 S N 0.451 116.277 115.700 0.211 0.000 2.537 66 S HA 0.901 5.372 4.470 0.001 0.000 0.301 66 S C -0.375 174.314 174.600 0.147 0.000 1.092 66 S CA -0.354 57.929 58.200 0.137 0.000 1.048 66 S CB 1.921 65.178 63.200 0.094 0.000 1.053 66 S HN 0.829 nan 8.310 nan 0.000 0.501 67 T N -1.894 112.729 114.554 0.116 0.000 2.887 67 T HA 0.568 4.919 4.350 0.001 0.000 0.292 67 T C 0.747 175.515 174.700 0.113 0.000 1.087 67 T CA -0.115 62.059 62.100 0.123 0.000 1.009 67 T CB 1.105 70.031 68.868 0.096 0.000 1.203 67 T HN 0.891 nan 8.240 nan 0.000 0.518 68 T N -1.582 113.060 114.554 0.148 0.000 3.144 68 T HA 0.419 4.769 4.350 0.001 0.000 0.249 68 T C 1.002 175.768 174.700 0.112 0.000 1.089 68 T CA 0.026 62.208 62.100 0.135 0.000 0.989 68 T CB -0.543 68.450 68.868 0.207 0.000 0.992 68 T HN 0.960 nan 8.240 nan 0.000 0.540 69 G N 1.341 110.196 108.800 0.091 0.000 2.642 69 G HA2 0.551 4.512 3.960 0.001 0.000 0.291 69 G HA3 0.551 4.512 3.960 0.001 0.000 0.291 69 G C 0.010 174.937 174.900 0.044 0.000 1.345 69 G CA -0.340 44.799 45.100 0.065 0.000 1.043 69 G HN 0.458 nan 8.290 nan 0.000 0.528 70 T N -2.081 112.491 114.554 0.029 0.000 2.824 70 T HA 0.386 4.737 4.350 0.001 0.000 0.277 70 T C -1.683 173.013 174.700 -0.006 0.000 0.975 70 T CA -1.143 60.963 62.100 0.010 0.000 0.966 70 T CB 1.764 70.632 68.868 -0.001 0.000 1.054 70 T HN 0.109 nan 8.240 nan 0.000 0.533 71 P HA -0.028 nan 4.420 nan 0.000 0.215 71 P C 1.646 178.911 177.300 -0.059 0.000 1.153 71 P CA 1.612 64.690 63.100 -0.037 0.000 0.853 71 P CB -0.341 31.329 31.700 -0.050 0.000 0.788 72 A N -0.273 122.481 122.820 -0.110 0.000 1.930 72 A HA -0.210 4.110 4.320 0.001 0.000 0.217 72 A C 1.992 179.557 177.584 -0.031 0.000 1.175 72 A CA 1.930 53.899 52.037 -0.113 0.000 0.627 72 A CB -1.377 17.503 19.000 -0.201 0.000 0.815 72 A HN 0.090 nan 8.150 nan 0.000 0.443 73 D N -0.240 120.151 120.400 -0.014 0.000 2.117 73 D HA -0.138 4.502 4.640 0.001 0.000 0.197 73 D C 2.046 178.350 176.300 0.006 0.000 0.987 73 D CA 1.464 55.467 54.000 0.006 0.000 0.829 73 D CB -0.657 40.153 40.800 0.018 0.000 0.961 73 D HN 0.452 nan 8.370 nan 0.000 0.460 74 C N 0.358 119.662 119.300 0.007 0.000 2.413 74 C HA -0.097 4.363 4.460 0.001 0.000 0.276 74 C C 2.963 177.960 174.990 0.012 0.000 1.248 74 C CA 0.274 59.300 59.018 0.014 0.000 1.742 74 C CB -0.863 26.889 27.740 0.021 0.000 2.017 74 C HN 0.179 nan 8.230 nan 0.000 0.481 75 V N 0.826 120.744 119.914 0.006 0.000 2.427 75 V HA -0.202 3.918 4.120 0.001 0.000 0.248 75 V C 2.413 178.525 176.094 0.030 0.000 1.051 75 V CA 1.783 64.090 62.300 0.012 0.000 1.048 75 V CB -0.579 31.241 31.823 -0.006 0.000 0.666 75 V HN 0.578 nan 8.190 nan 0.000 0.456 76 K N -0.135 120.278 120.400 0.022 0.000 2.057 76 K HA -0.096 4.225 4.320 0.001 0.000 0.207 76 K C 2.114 178.745 176.600 0.052 0.000 1.049 76 K CA 1.310 57.622 56.287 0.042 0.000 0.931 76 K CB -0.283 32.231 32.500 0.023 0.000 0.714 76 K HN 0.340 nan 8.250 nan 0.000 0.440 77 L N 0.442 121.672 121.223 0.011 0.000 2.027 77 L HA -0.169 4.172 4.340 0.001 0.000 0.206 77 L C 2.598 179.437 176.870 -0.053 0.000 1.074 77 L CA 1.129 55.952 54.840 -0.029 0.000 0.745 77 L CB -0.553 41.479 42.059 -0.045 0.000 0.898 77 L HN 0.202 nan 8.230 nan 0.000 0.433 78 A N -0.669 122.131 122.820 -0.033 0.000 1.883 78 A HA -0.304 4.017 4.320 0.001 0.000 0.217 78 A C 2.210 179.760 177.584 -0.057 0.000 1.186 78 A CA 1.790 53.791 52.037 -0.059 0.000 0.624 78 A CB -0.984 18.010 19.000 -0.010 0.000 0.822 78 A HN 0.466 nan 8.150 nan 0.000 0.444 79 Y N 1.163 121.396 120.300 -0.111 0.000 2.145 79 Y HA -0.233 4.318 4.550 0.001 0.000 0.286 79 Y C 2.067 177.904 175.900 -0.105 0.000 1.145 79 Y CA 2.415 60.450 58.100 -0.109 0.000 1.148 79 Y CB -0.392 38.025 38.460 -0.072 0.000 0.981 79 Y HN 0.442 nan 8.280 nan 0.000 0.507 80 N N -1.266 117.406 118.700 -0.048 0.000 2.305 80 N HA -0.058 4.683 4.740 0.001 0.000 0.179 80 N C 1.537 176.959 175.510 -0.147 0.000 1.019 80 N CA 1.365 54.339 53.050 -0.127 0.000 0.869 80 N CB -0.011 38.471 38.487 -0.008 0.000 1.000 80 N HN 0.180 nan 8.380 nan 0.000 0.431 81 V N -0.497 119.340 119.914 -0.129 0.000 2.795 81 V HA 0.061 4.181 4.120 0.001 0.000 0.243 81 V C 1.758 177.753 176.094 -0.164 0.000 1.069 81 V CA 0.769 62.987 62.300 -0.138 0.000 1.089 81 V CB 0.163 31.905 31.823 -0.135 0.000 0.756 81 V HN 0.068 nan 8.190 nan 0.000 0.471 82 V N -0.914 118.879 119.914 -0.202 0.000 2.575 82 V HA 0.073 4.193 4.120 0.001 0.000 0.242 82 V C 1.741 177.704 176.094 -0.218 0.000 1.045 82 V CA 1.226 63.408 62.300 -0.198 0.000 1.065 82 V CB -0.217 31.460 31.823 -0.244 0.000 0.717 82 V HN 0.407 nan 8.190 nan 0.000 0.467 83 M N 0.087 119.491 119.600 -0.325 0.000 2.475 83 M HA 0.252 4.732 4.480 0.001 0.000 0.261 83 M C 0.556 176.645 176.300 -0.353 0.000 1.177 83 M CA 0.065 55.095 55.300 -0.450 0.000 0.979 83 M CB -0.119 32.145 32.600 -0.561 0.000 1.482 83 M HN 0.289 nan 8.290 nan 0.000 0.484 84 D N 2.680 122.907 120.400 -0.289 0.000 2.737 84 D HA -0.229 4.412 4.640 0.001 0.000 0.233 84 D C -0.227 175.853 176.300 -0.368 0.000 1.155 84 D CA 1.138 54.980 54.000 -0.263 0.000 0.667 84 D CB -0.700 40.000 40.800 -0.167 0.000 1.060 84 D HN 0.586 nan 8.370 nan 0.000 0.427 85 K N -1.882 118.129 120.400 -0.650 0.000 3.130 85 K HA -0.276 4.044 4.320 0.001 0.000 0.282 85 K C -0.219 176.098 176.600 -0.473 0.000 1.145 85 K CA 1.216 56.865 56.287 -1.062 0.000 0.831 85 K CB -1.041 31.042 32.500 -0.695 0.000 1.226 85 K HN 0.492 nan 8.250 nan 0.000 0.478 86 R N 0.907 121.225 120.500 -0.304 0.000 2.363 86 R HA 0.339 4.680 4.340 0.001 0.000 0.297 86 R C -0.913 175.328 176.300 -0.098 0.000 1.208 86 R CA -0.525 55.498 56.100 -0.129 0.000 1.121 86 R CB 1.487 31.716 30.300 -0.118 0.000 1.124 86 R HN -0.121 nan 8.270 nan 0.000 0.561 87 V N 2.397 122.319 119.914 0.013 0.000 2.531 87 V HA 0.176 4.296 4.120 0.001 0.000 0.301 87 V C 0.037 176.129 176.094 -0.003 0.000 1.034 87 V CA -0.653 61.652 62.300 0.009 0.000 0.865 87 V CB 2.034 33.910 31.823 0.088 0.000 0.995 87 V HN 0.643 nan 8.190 nan 0.000 0.424 88 D N 2.490 122.870 120.400 -0.035 0.000 2.277 88 D HA 0.208 4.848 4.640 0.001 0.000 0.209 88 D C 0.046 176.263 176.300 -0.138 0.000 0.970 88 D CA 0.859 54.814 54.000 -0.075 0.000 0.874 88 D CB 1.350 42.109 40.800 -0.069 0.000 0.982 88 D HN 0.325 nan 8.370 nan 0.000 0.504 89 L N 0.293 121.448 121.223 -0.114 0.000 2.506 89 L HA 0.433 4.773 4.340 0.001 0.000 0.257 89 L C -1.988 174.847 176.870 -0.058 0.000 0.964 89 L CA -0.566 54.189 54.840 -0.141 0.000 0.836 89 L CB 2.535 44.461 42.059 -0.221 0.000 1.384 89 L HN -0.244 nan 8.230 nan 0.000 0.410 90 I N 4.415 124.965 120.570 -0.034 0.000 2.436 90 I HA 0.625 4.795 4.170 0.001 0.000 0.289 90 I C -1.105 175.025 176.117 0.021 0.000 1.010 90 I CA -0.890 60.412 61.300 0.003 0.000 1.098 90 I CB 2.108 40.111 38.000 0.006 0.000 1.266 90 I HN 0.275 nan 8.210 nan 0.000 0.434 91 V N 4.510 124.441 119.914 0.029 0.000 2.483 91 V HA 0.339 4.460 4.120 0.001 0.000 0.297 91 V C -0.225 175.890 176.094 0.035 0.000 1.027 91 V CA -0.534 61.790 62.300 0.039 0.000 0.855 91 V CB 1.821 33.669 31.823 0.043 0.000 0.995 91 V HN 0.741 nan 8.190 nan 0.000 0.424 92 S N 3.559 119.280 115.700 0.034 0.000 2.448 92 S HA 0.880 5.351 4.470 0.001 0.000 0.320 92 S C 0.147 174.767 174.600 0.033 0.000 1.071 92 S CA 0.519 58.736 58.200 0.027 0.000 1.113 92 S CB 0.563 63.775 63.200 0.019 0.000 0.972 92 S HN 1.523 nan 8.310 nan 0.000 0.465 93 G N 2.447 111.265 108.800 0.029 0.000 2.350 93 G HA2 0.177 4.138 3.960 0.001 0.000 0.276 93 G HA3 0.177 4.138 3.960 0.001 0.000 0.276 93 G C -1.576 173.332 174.900 0.014 0.000 1.313 93 G CA -0.450 44.673 45.100 0.038 0.000 0.903 93 G HN 0.773 nan 8.290 nan 0.000 0.490 94 V N 1.531 121.456 119.914 0.020 0.000 2.432 94 V HA 0.365 4.485 4.120 0.001 0.000 0.271 94 V C 0.781 176.964 176.094 0.149 0.000 1.046 94 V CA -0.424 61.944 62.300 0.113 0.000 0.945 94 V CB 0.835 32.792 31.823 0.222 0.000 0.992 94 V HN 0.741 nan 8.190 nan 0.000 0.471 95 N N 3.879 122.673 118.700 0.156 0.000 2.479 95 N HA 0.091 4.832 4.740 0.001 0.000 0.257 95 N C 0.181 175.876 175.510 0.308 0.000 1.232 95 N CA -0.141 53.020 53.050 0.185 0.000 0.920 95 N CB 0.541 39.108 38.487 0.133 0.000 1.105 95 N HN 0.653 nan 8.380 nan 0.000 0.444 96 R N 2.371 123.069 120.500 0.331 0.000 2.235 96 R HA 0.459 4.800 4.340 0.001 0.000 0.338 96 R C -0.450 176.038 176.300 0.312 0.000 1.087 96 R CA 0.195 56.488 56.100 0.321 0.000 0.948 96 R CB -0.719 29.747 30.300 0.276 0.000 1.099 96 R HN 0.800 nan 8.270 nan 0.000 0.483 97 G N 4.532 113.472 108.800 0.233 0.000 2.539 97 G HA2 -0.135 3.825 3.960 0.001 0.000 0.686 97 G HA3 -0.135 3.825 3.960 0.001 0.000 0.686 97 G C -3.101 171.896 174.900 0.160 0.000 1.258 97 G CA -1.046 44.213 45.100 0.266 0.000 0.846 97 G HN 0.460 nan 8.290 nan 0.000 0.647 98 P HA 0.326 nan 4.420 nan 0.000 0.276 98 P C -0.778 176.573 177.300 0.086 0.000 1.244 98 P CA -0.471 62.684 63.100 0.092 0.000 0.801 98 P CB 0.950 32.702 31.700 0.087 0.000 1.006 99 N N 1.913 120.649 118.700 0.060 0.000 2.707 99 N HA 0.320 5.060 4.740 0.001 0.000 0.249 99 N C -0.592 174.937 175.510 0.032 0.000 1.299 99 N CA -0.088 52.984 53.050 0.037 0.000 0.769 99 N CB 0.666 39.169 38.487 0.026 0.000 1.236 99 N HN 0.453 nan 8.380 nan 0.000 0.524 100 M N -0.479 119.148 119.600 0.045 0.000 2.658 100 M HA 0.547 5.028 4.480 0.001 0.000 0.295 100 M C 0.850 177.182 176.300 0.054 0.000 1.248 100 M CA -0.550 54.784 55.300 0.056 0.000 0.843 100 M CB 2.243 34.894 32.600 0.086 0.000 1.749 100 M HN 0.434 nan 8.290 nan 0.000 0.464 101 G N 0.969 109.810 108.800 0.070 0.000 2.575 101 G HA2 -0.285 3.676 3.960 0.001 0.000 0.267 101 G HA3 -0.285 3.676 3.960 0.001 0.000 0.267 101 G C 0.326 175.252 174.900 0.044 0.000 1.264 101 G CA 0.354 45.492 45.100 0.065 0.000 0.935 101 G HN 0.765 nan 8.290 nan 0.000 0.568 102 M N 0.313 119.943 119.600 0.051 0.000 2.446 102 M HA -0.019 4.462 4.480 0.001 0.000 0.263 102 M C 1.715 178.026 176.300 0.019 0.000 1.066 102 M CA 1.616 56.949 55.300 0.054 0.000 1.087 102 M CB -0.346 32.304 32.600 0.083 0.000 1.406 102 M HN 0.458 nan 8.290 nan 0.000 0.459 103 D N 1.093 121.498 120.400 0.007 0.000 2.309 103 D HA -0.111 4.529 4.640 0.001 0.000 0.212 103 D C 1.809 177.867 176.300 -0.402 0.000 0.968 103 D CA 0.967 54.844 54.000 -0.205 0.000 0.882 103 D CB -0.359 40.445 40.800 0.007 0.000 0.918 103 D HN 0.594 nan 8.370 nan 0.000 0.503 104 I N -2.257 118.221 120.570 -0.153 0.000 2.567 104 I HA -0.167 4.004 4.170 0.001 0.000 0.257 104 I C 1.925 177.982 176.117 -0.099 0.000 1.184 104 I CA 0.802 62.039 61.300 -0.106 0.000 1.451 104 I CB -0.392 37.597 38.000 -0.018 0.000 1.089 104 I HN -0.089 nan 8.210 nan 0.000 0.441 105 L N 1.408 122.575 121.223 -0.094 0.000 2.201 105 L HA -0.172 4.169 4.340 0.001 0.000 0.212 105 L C 2.094 178.986 176.870 0.037 0.000 1.105 105 L CA 1.524 56.362 54.840 -0.004 0.000 0.775 105 L CB -0.798 41.288 42.059 0.046 0.000 0.913 105 L HN 0.624 nan 8.230 nan 0.000 0.440 106 H N -3.822 115.277 119.070 0.049 0.000 2.528 106 H HA 0.240 4.796 4.556 0.001 0.000 0.282 106 H C 0.553 175.896 175.328 0.024 0.000 1.097 106 H CA -0.444 55.623 56.048 0.032 0.000 1.121 106 H CB -0.026 29.744 29.762 0.014 0.000 1.590 106 H HN -0.040 nan 8.280 nan 0.000 0.553 107 S N 0.343 116.027 115.700 -0.026 0.000 2.465 107 S HA 0.343 4.813 4.470 0.001 0.000 0.279 107 S C 1.611 176.224 174.600 0.021 0.000 1.201 107 S CA -0.161 58.044 58.200 0.008 0.000 1.053 107 S CB 0.710 63.886 63.200 -0.040 0.000 0.953 107 S HN 0.631 nan 8.310 nan 0.000 0.488 108 G N 3.621 112.441 108.800 0.033 0.000 2.421 108 G HA2 -0.115 3.845 3.960 0.001 0.000 0.217 108 G HA3 -0.115 3.845 3.960 0.001 0.000 0.217 108 G C 1.266 176.158 174.900 -0.013 0.000 1.143 108 G CA 1.082 46.182 45.100 0.000 0.000 0.784 108 G HN 0.713 nan 8.290 nan 0.000 0.541 109 T N 1.049 115.610 114.554 0.012 0.000 2.684 109 T HA -0.140 4.211 4.350 0.001 0.000 0.267 109 T C 2.540 177.243 174.700 0.004 0.000 1.036 109 T CA 1.405 63.514 62.100 0.015 0.000 1.148 109 T CB -0.319 68.571 68.868 0.037 0.000 0.863 109 T HN 0.061 nan 8.240 nan 0.000 0.436 110 V N 1.240 121.157 119.914 0.006 0.000 2.427 110 V HA -0.152 3.968 4.120 0.001 0.000 0.248 110 V C 2.710 178.805 176.094 0.002 0.000 1.051 110 V CA 1.835 64.143 62.300 0.014 0.000 1.048 110 V CB -0.807 31.029 31.823 0.021 0.000 0.666 110 V HN 0.508 nan 8.190 nan 0.000 0.456 111 S N 0.543 116.212 115.700 -0.051 0.000 2.370 111 S HA -0.157 4.313 4.470 0.001 0.000 0.226 111 S C 2.105 176.567 174.600 -0.231 0.000 1.033 111 S CA 1.856 59.925 58.200 -0.218 0.000 1.011 111 S CB -0.632 62.356 63.200 -0.353 0.000 0.852 111 S HN 0.638 nan 8.310 nan 0.000 0.457 112 G N 0.630 109.356 108.800 -0.124 0.000 2.421 112 G HA2 -0.055 3.906 3.960 0.001 0.000 0.216 112 G HA3 -0.055 3.906 3.960 0.001 0.000 0.216 112 G C 1.674 176.559 174.900 -0.025 0.000 1.171 112 G CA 0.972 46.026 45.100 -0.075 0.000 0.775 112 G HN 0.708 nan 8.290 nan 0.000 0.543 113 A N -0.002 122.819 122.820 0.002 0.000 1.929 113 A HA 0.108 4.429 4.320 0.001 0.000 0.216 113 A C 2.289 179.907 177.584 0.056 0.000 1.176 113 A CA 2.024 54.080 52.037 0.032 0.000 0.628 113 A CB -0.310 18.716 19.000 0.042 0.000 0.816 113 A HN 0.372 nan 8.150 nan 0.000 0.444 114 M N -0.148 119.499 119.600 0.078 0.000 2.213 114 M HA -0.091 4.390 4.480 0.001 0.000 0.263 114 M C 1.688 178.087 176.300 0.165 0.000 1.062 114 M CA 2.032 57.417 55.300 0.141 0.000 1.105 114 M CB -0.360 32.369 32.600 0.215 0.000 1.385 114 M HN 0.447 nan 8.290 nan 0.000 0.417 115 E N -0.612 119.677 120.200 0.148 0.000 2.150 115 E HA -0.045 4.305 4.350 0.001 0.000 0.193 115 E C 1.933 178.552 176.600 0.033 0.000 0.985 115 E CA 1.696 58.168 56.400 0.120 0.000 0.814 115 E CB -0.805 28.929 29.700 0.056 0.000 0.752 115 E HN 0.544 nan 8.360 nan 0.000 0.466 116 G N 0.152 108.963 108.800 0.018 0.000 2.402 116 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 116 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 116 G C 1.695 176.602 174.900 0.011 0.000 1.162 116 G CA 0.826 45.915 45.100 -0.017 0.000 0.777 116 G HN 0.425 nan 8.290 nan 0.000 0.539 117 A N 0.676 123.535 122.820 0.066 0.000 1.933 117 A HA 0.050 4.370 4.320 0.001 0.000 0.218 117 A C 2.409 180.106 177.584 0.187 0.000 1.175 117 A CA 1.684 53.791 52.037 0.117 0.000 0.628 117 A CB -0.346 18.742 19.000 0.147 0.000 0.814 117 A HN 0.381 nan 8.150 nan 0.000 0.444 118 M N -1.405 118.279 119.600 0.140 0.000 2.374 118 M HA 0.009 4.490 4.480 0.001 0.000 0.264 118 M C 1.886 178.297 176.300 0.186 0.000 1.067 118 M CA 1.155 56.550 55.300 0.159 0.000 1.103 118 M CB -0.209 32.393 32.600 0.003 0.000 1.402 118 M HN 0.356 nan 8.290 nan 0.000 0.444 119 M N -0.721 118.907 119.600 0.047 0.000 2.495 119 M HA 0.071 4.551 4.480 0.001 0.000 0.237 119 M C 0.057 176.322 176.300 -0.059 0.000 1.131 119 M CA 0.084 55.345 55.300 -0.065 0.000 1.032 119 M CB 0.066 32.497 32.600 -0.281 0.000 1.513 119 M HN 0.219 nan 8.290 nan 0.000 0.488 120 N N 1.415 120.107 118.700 -0.013 0.000 2.783 120 N HA -0.142 4.599 4.740 0.001 0.000 0.247 120 N C -1.301 174.158 175.510 -0.085 0.000 1.089 120 N CA 0.548 53.526 53.050 -0.120 0.000 0.690 120 N CB -1.124 37.216 38.487 -0.245 0.000 0.991 120 N HN 0.375 nan 8.380 nan 0.000 0.552 121 I N 0.205 120.742 120.570 -0.055 0.000 2.404 121 I HA 0.365 4.535 4.170 0.001 0.000 0.293 121 I C -1.998 174.108 176.117 -0.019 0.000 0.992 121 I CA -2.217 59.053 61.300 -0.051 0.000 1.149 121 I CB 1.809 39.768 38.000 -0.068 0.000 1.315 121 I HN -0.120 nan 8.210 nan 0.000 0.446 122 P HA 0.032 nan 4.420 nan 0.000 0.258 122 P C -1.099 176.211 177.300 0.018 0.000 1.187 122 P CA 0.483 63.587 63.100 0.008 0.000 0.767 122 P CB 0.394 31.972 31.700 -0.202 0.000 0.770 123 S N 3.022 118.781 115.700 0.100 0.000 2.548 123 S HA 0.673 5.144 4.470 0.001 0.000 0.286 123 S C -0.379 174.293 174.600 0.119 0.000 1.098 123 S CA -0.588 57.663 58.200 0.084 0.000 0.930 123 S CB 1.221 64.457 63.200 0.061 0.000 1.070 123 S HN 0.229 nan 8.310 nan 0.000 0.480 124 I N 1.519 122.145 120.570 0.093 0.000 2.582 124 I HA 0.633 4.804 4.170 0.001 0.000 0.292 124 I C -0.500 175.647 176.117 0.050 0.000 1.066 124 I CA -0.846 60.501 61.300 0.079 0.000 1.053 124 I CB 1.984 40.043 38.000 0.098 0.000 1.241 124 I HN 0.715 nan 8.210 nan 0.000 0.421 125 A N 7.213 130.053 122.820 0.034 0.000 2.303 125 A HA 0.818 5.139 4.320 0.001 0.000 0.320 125 A C -0.979 176.617 177.584 0.020 0.000 1.192 125 A CA -0.454 51.600 52.037 0.029 0.000 0.821 125 A CB 1.040 20.057 19.000 0.027 0.000 1.188 125 A HN 0.736 nan 8.150 nan 0.000 0.492 126 I N 1.981 122.571 120.570 0.033 0.000 2.498 126 I HA 0.602 4.773 4.170 0.001 0.000 0.290 126 I C -0.741 175.409 176.117 0.054 0.000 1.032 126 I CA -0.042 61.279 61.300 0.034 0.000 1.073 126 I CB 1.966 40.003 38.000 0.062 0.000 1.251 126 I HN 0.554 nan 8.210 nan 0.000 0.426 127 S N 4.239 119.963 115.700 0.039 0.000 2.548 127 S HA 0.381 4.851 4.470 0.001 0.000 0.286 127 S C -0.790 173.837 174.600 0.045 0.000 1.098 127 S CA -0.575 57.666 58.200 0.067 0.000 0.930 127 S CB 1.879 65.116 63.200 0.061 0.000 1.070 127 S HN 0.618 nan 8.310 nan 0.000 0.480 128 S N 1.716 117.458 115.700 0.071 0.000 2.430 128 S HA 0.440 4.911 4.470 0.001 0.000 0.289 128 S C 0.746 175.350 174.600 0.005 0.000 1.143 128 S CA -0.722 57.480 58.200 0.003 0.000 1.067 128 S CB 0.266 63.426 63.200 -0.068 0.000 0.964 128 S HN 0.861 nan 8.310 nan 0.000 0.485 129 A N 4.946 127.762 122.820 -0.007 0.000 2.150 129 A HA 0.146 4.467 4.320 0.001 0.000 0.220 129 A C 0.667 178.267 177.584 0.028 0.000 1.356 129 A CA 0.093 52.140 52.037 0.018 0.000 1.145 129 A CB -0.756 18.249 19.000 0.008 0.000 0.826 129 A HN 0.720 nan 8.150 nan 0.000 0.524 130 N N -1.033 117.677 118.700 0.017 0.000 2.594 130 N HA 0.104 4.844 4.740 0.001 0.000 0.280 130 N C -0.182 175.349 175.510 0.035 0.000 1.156 130 N CA -0.476 52.588 53.050 0.024 0.000 0.831 130 N CB 0.629 39.099 38.487 -0.029 0.000 1.379 130 N HN 0.200 nan 8.380 nan 0.000 0.536 131 Y N 3.301 123.596 120.300 -0.007 0.000 2.200 131 Y HA -0.018 4.533 4.550 0.001 0.000 0.290 131 Y C 1.763 177.655 175.900 -0.013 0.000 1.137 131 Y CA 1.779 59.881 58.100 0.002 0.000 1.163 131 Y CB 0.449 38.925 38.460 0.026 0.000 0.988 131 Y HN 0.525 nan 8.280 nan 0.000 0.518 132 E N -0.205 120.020 120.200 0.042 0.000 2.051 132 E HA -0.074 4.277 4.350 0.001 0.000 0.192 132 E C 0.346 176.879 176.600 -0.113 0.000 0.991 132 E CA 1.356 57.736 56.400 -0.035 0.000 0.799 132 E CB -0.213 29.508 29.700 0.035 0.000 0.748 132 E HN 0.228 nan 8.360 nan 0.000 0.449 133 S N 2.138 117.775 115.700 -0.105 0.000 2.259 133 S HA 0.263 4.734 4.470 0.001 0.000 0.181 133 S C -2.424 172.060 174.600 -0.193 0.000 1.589 133 S CA -1.097 57.021 58.200 -0.135 0.000 1.234 133 S CB 1.914 65.062 63.200 -0.085 0.000 1.119 133 S HN 0.059 nan 8.310 nan 0.000 0.458 134 P HA 0.335 nan 4.420 nan 0.000 0.274 134 P C -0.919 176.064 177.300 -0.528 0.000 1.246 134 P CA -0.204 62.601 63.100 -0.491 0.000 0.795 134 P CB 0.767 31.964 31.700 -0.839 0.000 1.006 135 D N 0.480 120.600 120.400 -0.467 0.000 2.443 135 D HA 0.217 4.858 4.640 0.001 0.000 0.281 135 D C 0.597 176.789 176.300 -0.180 0.000 1.210 135 D CA -0.633 53.203 54.000 -0.273 0.000 0.875 135 D CB -0.505 40.218 40.800 -0.128 0.000 1.125 135 D HN 0.099 nan 8.370 nan 0.000 0.503 136 F N 0.636 120.591 119.950 0.009 0.000 2.134 136 F HA -0.077 4.450 4.527 0.001 0.000 0.299 136 F C 2.358 178.178 175.800 0.033 0.000 1.097 136 F CA 0.768 58.779 58.000 0.019 0.000 1.264 136 F CB 0.104 39.111 39.000 0.012 0.000 1.001 136 F HN 0.329 nan 8.300 nan 0.000 0.479 137 E N 0.499 120.821 120.200 0.204 0.000 2.051 137 E HA -0.153 4.198 4.350 0.001 0.000 0.192 137 E C 2.569 179.240 176.600 0.117 0.000 0.991 137 E CA 1.044 57.526 56.400 0.138 0.000 0.799 137 E CB -0.473 29.287 29.700 0.100 0.000 0.748 137 E HN 0.380 nan 8.360 nan 0.000 0.449 138 G N 0.655 109.508 108.800 0.088 0.000 2.440 138 G HA2 -0.280 3.681 3.960 0.001 0.000 0.218 138 G HA3 -0.280 3.681 3.960 0.001 0.000 0.218 138 G C 1.612 176.594 174.900 0.137 0.000 1.154 138 G CA 0.996 46.149 45.100 0.089 0.000 0.767 138 G HN 0.406 nan 8.290 nan 0.000 0.552 139 A N 1.056 123.953 122.820 0.128 0.000 1.898 139 A HA 0.348 4.669 4.320 0.001 0.000 0.216 139 A C 2.808 180.535 177.584 0.237 0.000 1.181 139 A CA 2.106 54.242 52.037 0.165 0.000 0.620 139 A CB -0.731 18.346 19.000 0.129 0.000 0.819 139 A HN 0.748 nan 8.150 nan 0.000 0.442 140 A N -0.164 122.767 122.820 0.186 0.000 1.898 140 A HA -0.140 4.181 4.320 0.001 0.000 0.216 140 A C 2.243 179.910 177.584 0.140 0.000 1.181 140 A CA 1.432 53.561 52.037 0.153 0.000 0.620 140 A CB -0.441 18.633 19.000 0.124 0.000 0.819 140 A HN 0.530 nan 8.150 nan 0.000 0.442 141 R N -1.742 118.846 120.500 0.146 0.000 2.115 141 R HA -0.087 4.254 4.340 0.001 0.000 0.230 141 R C 1.998 178.382 176.300 0.140 0.000 1.111 141 R CA 1.458 57.633 56.100 0.126 0.000 0.976 141 R CB -0.494 29.877 30.300 0.119 0.000 0.870 141 R HN 0.675 nan 8.270 nan 0.000 0.445 142 F N 1.526 121.531 119.950 0.092 0.000 2.134 142 F HA -0.193 4.335 4.527 0.000 0.000 0.299 142 F C 1.958 177.820 175.800 0.102 0.000 1.097 142 F CA 1.143 59.214 58.000 0.118 0.000 1.264 142 F CB -0.403 38.645 39.000 0.080 0.000 1.001 142 F HN -0.086 nan 8.300 nan 0.000 0.479 143 L N 0.670 121.765 121.223 -0.213 0.000 2.042 143 L HA -0.210 4.130 4.340 0.001 0.000 0.210 143 L C 2.218 178.990 176.870 -0.162 0.000 1.076 143 L CA 1.616 56.291 54.840 -0.275 0.000 0.749 143 L CB -0.905 41.177 42.059 0.039 0.000 0.893 143 L HN 0.220 nan 8.230 nan 0.000 0.432 144 I N -0.187 120.351 120.570 -0.054 0.000 2.208 144 I HA -0.274 3.897 4.170 0.001 0.000 0.245 144 I C 2.134 178.239 176.117 -0.020 0.000 1.097 144 I CA 1.366 62.667 61.300 0.002 0.000 1.363 144 I CB -1.494 36.532 38.000 0.043 0.000 1.051 144 I HN 0.333 nan 8.210 nan 0.000 0.413 145 D N 0.218 120.588 120.400 -0.049 0.000 2.144 145 D HA -0.191 4.450 4.640 0.001 0.000 0.200 145 D C 2.075 178.336 176.300 -0.064 0.000 0.978 145 D CA 0.898 54.898 54.000 0.000 0.000 0.833 145 D CB -0.459 40.401 40.800 0.100 0.000 0.961 145 D HN 0.272 nan 8.370 nan 0.000 0.470 146 F N 1.575 121.222 119.950 -0.505 0.000 2.134 146 F HA -0.115 4.413 4.527 0.001 0.000 0.299 146 F C 2.077 177.703 175.800 -0.290 0.000 1.097 146 F CA 1.035 58.635 58.000 -0.668 0.000 1.264 146 F CB -0.296 37.974 39.000 -1.216 0.000 1.001 146 F HN -0.131 nan 8.300 nan 0.000 0.479 147 L N 0.162 121.293 121.223 -0.152 0.000 2.187 147 L HA -0.242 4.099 4.340 0.001 0.000 0.213 147 L C 2.099 178.942 176.870 -0.045 0.000 1.100 147 L CA 1.522 56.335 54.840 -0.045 0.000 0.765 147 L CB -0.639 41.480 42.059 0.101 0.000 0.904 147 L HN 0.142 nan 8.230 nan 0.000 0.437 148 K N -0.277 120.093 120.400 -0.051 0.000 2.418 148 K HA -0.035 4.286 4.320 0.001 0.000 0.195 148 K C 1.074 177.649 176.600 -0.042 0.000 1.035 148 K CA 0.579 56.861 56.287 -0.008 0.000 1.003 148 K CB 0.188 32.704 32.500 0.026 0.000 0.793 148 K HN 0.382 nan 8.250 nan 0.000 0.494 149 E N -0.367 119.755 120.200 -0.131 0.000 2.562 149 E HA 0.080 4.431 4.350 0.001 0.000 0.214 149 E C -0.811 175.663 176.600 -0.211 0.000 0.979 149 E CA -0.287 56.051 56.400 -0.103 0.000 1.002 149 E CB 0.467 30.189 29.700 0.037 0.000 1.048 149 E HN 0.023 nan 8.360 nan 0.000 0.488 150 F N 2.103 121.698 119.950 -0.592 0.000 2.436 150 F HA 0.248 4.776 4.527 0.001 0.000 0.340 150 F C -0.326 175.174 175.800 -0.500 0.000 1.113 150 F CA -1.380 56.192 58.000 -0.714 0.000 1.022 150 F CB 1.179 39.376 39.000 -1.338 0.000 1.128 150 F HN -0.271 nan 8.300 nan 0.000 0.466 151 D N 5.628 125.364 120.400 -1.107 0.000 2.441 151 D HA 0.077 4.718 4.640 0.001 0.000 0.221 151 D C 0.673 176.405 176.300 -0.947 0.000 1.156 151 D CA -0.023 53.537 54.000 -0.733 0.000 0.896 151 D CB 0.007 40.511 40.800 -0.493 0.000 1.028 151 D HN 0.476 nan 8.370 nan 0.000 0.509 152 F N 1.423 121.142 119.950 -0.385 0.000 2.494 152 F HA -0.147 4.381 4.527 0.002 0.000 0.298 152 F C 2.601 178.332 175.800 -0.115 0.000 1.106 152 F CA 0.739 58.660 58.000 -0.132 0.000 1.452 152 F CB -0.070 38.959 39.000 0.048 0.000 1.085 152 F HN 0.370 nan 8.300 nan 0.000 0.569 153 S N -0.311 115.369 115.700 -0.032 0.000 2.481 153 S HA -0.075 4.396 4.470 0.001 0.000 0.231 153 S C 1.678 176.238 174.600 -0.067 0.000 0.996 153 S CA 0.560 58.744 58.200 -0.026 0.000 0.942 153 S CB -0.671 62.502 63.200 -0.045 0.000 0.768 153 S HN 0.471 nan 8.310 nan 0.000 0.520 154 L N 0.323 121.446 121.223 -0.166 0.000 2.478 154 L HA 0.285 4.626 4.340 0.001 0.000 0.223 154 L C 0.532 177.377 176.870 -0.042 0.000 1.140 154 L CA -0.013 54.734 54.840 -0.155 0.000 0.842 154 L CB -0.275 41.607 42.059 -0.295 0.000 0.953 154 L HN 0.303 nan 8.230 nan 0.000 0.452 155 L N 1.121 122.374 121.223 0.049 0.000 2.283 155 L HA 0.222 4.563 4.340 0.001 0.000 0.287 155 L C 0.007 176.933 176.870 0.093 0.000 1.073 155 L CA -0.099 54.830 54.840 0.149 0.000 0.822 155 L CB 0.050 42.294 42.059 0.308 0.000 1.186 155 L HN -0.043 nan 8.230 nan 0.000 0.436 156 D N 6.672 127.115 120.400 0.071 0.000 2.362 156 D HA 0.124 4.764 4.640 0.001 0.000 0.238 156 D C -2.180 174.159 176.300 0.065 0.000 1.212 156 D CA -0.927 53.108 54.000 0.060 0.000 0.902 156 D CB 0.100 40.944 40.800 0.072 0.000 1.180 156 D HN 0.391 nan 8.370 nan 0.000 0.445 157 P HA -0.043 nan 4.420 nan 0.000 0.267 157 P C 0.126 177.456 177.300 0.050 0.000 1.200 157 P CA -0.016 62.986 63.100 -0.162 0.000 0.772 157 P CB 0.148 31.656 31.700 -0.320 0.000 0.855 158 F N -2.187 117.860 119.950 0.161 0.000 3.069 158 F HA -0.218 4.310 4.527 0.001 0.000 0.285 158 F C 0.390 176.313 175.800 0.206 0.000 0.827 158 F CA 0.844 58.948 58.000 0.173 0.000 1.108 158 F CB -2.578 36.580 39.000 0.263 0.000 1.252 158 F HN 0.199 nan 8.300 nan 0.000 0.483 159 T N 1.765 116.491 114.554 0.286 0.000 2.823 159 T HA 0.745 5.095 4.350 0.001 0.000 0.279 159 T C 0.153 174.962 174.700 0.182 0.000 0.998 159 T CA -0.596 61.649 62.100 0.241 0.000 0.994 159 T CB 1.952 70.930 68.868 0.183 0.000 0.960 159 T HN 0.293 nan 8.240 nan 0.000 0.448 160 M N 1.437 121.133 119.600 0.160 0.000 2.796 160 M HA 0.848 5.329 4.480 0.001 0.000 0.303 160 M C -1.715 174.651 176.300 0.110 0.000 1.240 160 M CA -1.259 54.124 55.300 0.139 0.000 0.831 160 M CB 1.058 33.728 32.600 0.117 0.000 1.750 160 M HN 0.205 nan 8.290 nan 0.000 0.484 161 L N 2.280 123.556 121.223 0.088 0.000 2.313 161 L HA 0.494 4.835 4.340 0.001 0.000 0.283 161 L C -1.027 175.849 176.870 0.011 0.000 1.013 161 L CA -0.038 54.822 54.840 0.034 0.000 0.816 161 L CB 1.266 43.308 42.059 -0.027 0.000 1.236 161 L HN 0.832 nan 8.230 nan 0.000 0.419 162 N N 4.473 123.176 118.700 0.005 0.000 2.457 162 N HA 0.482 5.223 4.740 0.001 0.000 0.250 162 N C -1.158 174.325 175.510 -0.045 0.000 0.982 162 N CA -0.162 52.886 53.050 -0.004 0.000 0.941 162 N CB 0.531 39.027 38.487 0.016 0.000 1.120 162 N HN 0.456 nan 8.380 nan 0.000 0.505 163 I N 2.287 122.814 120.570 -0.071 0.000 2.404 163 I HA 0.351 4.522 4.170 0.001 0.000 0.293 163 I C -0.454 175.599 176.117 -0.107 0.000 0.992 163 I CA -0.904 60.317 61.300 -0.132 0.000 1.149 163 I CB 1.544 39.434 38.000 -0.185 0.000 1.315 163 I HN 0.431 nan 8.210 nan 0.000 0.446 164 N N 4.635 123.254 118.700 -0.135 0.000 2.442 164 N HA 0.446 5.186 4.740 0.001 0.000 0.274 164 N C -1.167 174.240 175.510 -0.171 0.000 1.002 164 N CA -0.396 52.595 53.050 -0.099 0.000 0.910 164 N CB 2.340 40.802 38.487 -0.041 0.000 1.244 164 N HN 0.190 nan 8.380 nan 0.000 0.492 165 V N 3.581 123.393 119.914 -0.171 0.000 2.394 165 V HA 0.470 4.591 4.120 0.001 0.000 0.282 165 V C -2.050 173.971 176.094 -0.123 0.000 1.031 165 V CA -1.931 60.235 62.300 -0.223 0.000 0.881 165 V CB 1.468 33.149 31.823 -0.237 0.000 0.982 165 V HN 0.553 nan 8.190 nan 0.000 0.451 166 P HA 0.121 nan 4.420 nan 0.000 0.268 166 P C 0.489 177.749 177.300 -0.067 0.000 1.205 166 P CA 0.100 63.159 63.100 -0.067 0.000 0.771 166 P CB 0.883 32.545 31.700 -0.064 0.000 0.858 167 A N 3.792 126.579 122.820 -0.056 0.000 1.929 167 A HA 0.067 4.387 4.320 0.001 0.000 0.216 167 A C 1.602 179.152 177.584 -0.057 0.000 1.176 167 A CA 1.801 53.798 52.037 -0.067 0.000 0.628 167 A CB -1.301 17.656 19.000 -0.072 0.000 0.816 167 A HN 0.610 nan 8.150 nan 0.000 0.444 168 G N 0.219 108.991 108.800 -0.047 0.000 2.679 168 G HA2 0.342 4.302 3.960 0.001 0.000 0.202 168 G HA3 0.342 4.302 3.960 0.001 0.000 0.202 168 G C 0.049 174.922 174.900 -0.045 0.000 1.566 168 G CA 0.097 45.172 45.100 -0.042 0.000 1.074 168 G HN 0.665 nan 8.290 nan 0.000 0.564 169 E N -0.728 119.443 120.200 -0.048 0.000 2.331 169 E HA 0.381 4.732 4.350 0.001 0.000 0.272 169 E C -0.690 175.859 176.600 -0.085 0.000 1.036 169 E CA -0.450 55.917 56.400 -0.055 0.000 0.864 169 E CB 1.425 31.092 29.700 -0.055 0.000 1.035 169 E HN 0.242 nan 8.360 nan 0.000 0.408 170 I N 3.405 123.925 120.570 -0.084 0.000 2.312 170 I HA 0.063 4.233 4.170 0.001 0.000 0.291 170 I C 1.048 177.041 176.117 -0.207 0.000 1.031 170 I CA -0.409 60.815 61.300 -0.127 0.000 1.293 170 I CB 0.966 38.936 38.000 -0.049 0.000 1.403 170 I HN 0.590 nan 8.210 nan 0.000 0.484 171 K N 4.210 124.380 120.400 -0.382 0.000 2.228 171 K HA 0.216 4.536 4.320 0.001 0.000 0.202 171 K C 0.902 177.160 176.600 -0.570 0.000 1.051 171 K CA 0.312 56.283 56.287 -0.527 0.000 0.960 171 K CB 0.277 32.291 32.500 -0.809 0.000 0.743 171 K HN 0.918 nan 8.250 nan 0.000 0.458 172 G N 0.294 108.761 108.800 -0.554 0.000 2.344 172 G HA2 0.244 4.205 3.960 0.001 0.000 0.282 172 G HA3 0.244 4.205 3.960 0.001 0.000 0.282 172 G C -2.236 172.660 174.900 -0.007 0.000 1.281 172 G CA -0.775 44.115 45.100 -0.350 0.000 0.877 172 G HN 0.220 nan 8.290 nan 0.000 0.494 173 W N -0.309 121.069 121.300 0.129 0.000 3.031 173 W HA 0.935 5.595 4.660 0.000 0.000 0.337 173 W C -0.566 175.959 176.519 0.010 0.000 1.187 173 W CA -1.539 55.838 57.345 0.052 0.000 1.166 173 W CB 1.285 30.749 29.460 0.007 0.000 1.437 173 W HN 0.551 nan 8.180 nan 0.000 0.551 174 R N 1.470 122.090 120.500 0.201 0.000 2.651 174 R HA 0.436 4.776 4.340 0.001 0.000 0.278 174 R C -1.784 174.457 176.300 -0.098 0.000 1.010 174 R CA -1.124 54.997 56.100 0.034 0.000 0.896 174 R CB 2.234 32.533 30.300 -0.003 0.000 1.211 174 R HN 0.637 nan 8.270 nan 0.000 0.456 175 F N 1.637 121.663 119.950 0.127 0.000 2.421 175 F HA 0.212 4.739 4.527 -0.000 0.000 0.358 175 F C 1.266 177.084 175.800 0.031 0.000 1.115 175 F CA 0.082 58.128 58.000 0.076 0.000 1.160 175 F CB 1.366 40.427 39.000 0.101 0.000 1.123 175 F HN 0.424 nan 8.300 nan 0.000 0.508 176 T N 1.342 115.998 114.554 0.169 0.000 2.927 176 T HA 0.718 5.068 4.350 0.001 0.000 0.286 176 T C -0.415 174.325 174.700 0.067 0.000 1.040 176 T CA -1.277 60.869 62.100 0.077 0.000 1.010 176 T CB 1.929 70.806 68.868 0.016 0.000 1.177 176 T HN 0.650 nan 8.240 nan 0.000 0.546 177 R N 0.277 120.795 120.500 0.031 0.000 2.720 177 R HA 0.538 4.879 4.340 0.001 0.000 0.272 177 R C -0.191 176.124 176.300 0.025 0.000 0.991 177 R CA -1.059 55.058 56.100 0.028 0.000 1.010 177 R CB 1.082 31.394 30.300 0.019 0.000 1.141 177 R HN 0.757 nan 8.270 nan 0.000 0.494 178 Q N 1.792 121.614 119.800 0.036 0.000 2.337 178 Q HA 0.088 4.429 4.340 0.001 0.000 0.270 178 Q C -0.487 175.544 176.000 0.051 0.000 1.002 178 Q CA -0.115 55.717 55.803 0.047 0.000 0.888 178 Q CB 0.931 29.701 28.738 0.053 0.000 1.222 178 Q HN 0.823 nan 8.270 nan 0.000 0.400 179 S N 3.079 118.826 115.700 0.078 0.000 2.713 179 S HA 0.364 4.834 4.470 0.001 0.000 0.277 179 S C 0.337 175.001 174.600 0.107 0.000 1.168 179 S CA -0.622 57.645 58.200 0.113 0.000 0.994 179 S CB 0.916 64.271 63.200 0.258 0.000 1.054 179 S HN 0.833 nan 8.310 nan 0.000 0.555 180 R N -0.506 120.062 120.500 0.114 0.000 2.552 180 R HA 0.328 4.669 4.340 0.001 0.000 0.314 180 R C 0.453 176.775 176.300 0.035 0.000 1.041 180 R CA -0.616 55.526 56.100 0.070 0.000 1.076 180 R CB -0.186 30.148 30.300 0.057 0.000 1.290 180 R HN 0.558 nan 8.270 nan 0.000 0.563 181 R N 2.618 123.135 120.500 0.028 0.000 2.538 181 R HA -0.019 4.322 4.340 0.001 0.000 0.282 181 R C -0.317 175.908 176.300 -0.124 0.000 1.009 181 R CA 0.534 56.547 56.100 -0.145 0.000 1.063 181 R CB 0.461 30.622 30.300 -0.231 0.000 0.945 181 R HN 0.528 nan 8.270 nan 0.000 0.414 182 R N 2.526 122.898 120.500 -0.213 0.000 2.909 182 R HA 0.426 4.766 4.340 0.001 0.000 0.262 182 R C -1.546 174.587 176.300 -0.279 0.000 1.095 182 R CA -1.073 54.972 56.100 -0.091 0.000 0.965 182 R CB 0.830 31.151 30.300 0.035 0.000 1.300 182 R HN 0.386 nan 8.270 nan 0.000 0.442 183 W N -0.012 121.289 121.300 0.002 0.000 2.864 183 W HA 0.464 5.125 4.660 0.001 0.000 0.343 183 W C -0.472 176.052 176.519 0.007 0.000 1.109 183 W CA -0.702 56.639 57.345 -0.007 0.000 1.192 183 W CB 1.630 31.076 29.460 -0.023 0.000 1.426 183 W HN 0.545 nan 8.180 nan 0.000 0.529 184 N N 2.468 121.328 118.700 0.268 0.000 2.678 184 N HA 0.080 4.820 4.740 0.001 0.000 0.231 184 N C -0.702 174.954 175.510 0.243 0.000 1.038 184 N CA -0.354 52.815 53.050 0.198 0.000 0.932 184 N CB 0.282 38.859 38.487 0.150 0.000 1.176 184 N HN 0.373 nan 8.380 nan 0.000 0.511 185 D N 2.132 122.627 120.400 0.159 0.000 2.384 185 D HA 0.147 4.787 4.640 0.001 0.000 0.244 185 D C -0.249 176.143 176.300 0.154 0.000 1.251 185 D CA 0.765 54.773 54.000 0.012 0.000 0.961 185 D CB 0.639 41.374 40.800 -0.107 0.000 1.116 185 D HN 0.593 nan 8.370 nan 0.000 0.484 186 Y N -3.152 117.042 120.300 -0.176 0.000 2.841 186 Y HA 0.493 5.043 4.550 0.001 0.000 0.373 186 Y C -2.300 173.484 175.900 -0.194 0.000 1.170 186 Y CA -1.438 56.654 58.100 -0.013 0.000 1.196 186 Y CB 0.226 38.715 38.460 0.048 0.000 1.433 186 Y HN 0.159 nan 8.280 nan 0.000 0.479 187 F N 0.981 121.084 119.950 0.255 0.000 2.577 187 F HA 0.589 5.117 4.527 0.001 0.000 0.318 187 F C -0.302 175.678 175.800 0.301 0.000 1.065 187 F CA -0.996 57.124 58.000 0.199 0.000 0.929 187 F CB 2.360 41.490 39.000 0.216 0.000 1.237 187 F HN 0.675 nan 8.300 nan 0.000 0.468 188 E N 1.591 122.061 120.200 0.450 0.000 2.166 188 E HA 0.241 4.591 4.350 0.001 0.000 0.275 188 E C -1.229 175.522 176.600 0.252 0.000 0.941 188 E CA -0.505 56.088 56.400 0.323 0.000 0.784 188 E CB 1.414 31.268 29.700 0.257 0.000 1.115 188 E HN 0.734 nan 8.360 nan 0.000 0.399 189 E N 4.363 124.628 120.200 0.109 0.000 2.216 189 E HA 0.327 4.678 4.350 0.001 0.000 0.279 189 E C -0.722 175.730 176.600 -0.246 0.000 0.997 189 E CA -0.408 55.908 56.400 -0.141 0.000 0.817 189 E CB 0.949 30.589 29.700 -0.101 0.000 1.096 189 E HN 0.456 nan 8.360 nan 0.000 0.393 190 R N 1.695 121.866 120.500 -0.549 0.000 2.869 190 R HA 0.578 4.919 4.340 0.001 0.000 0.263 190 R C -1.331 174.565 176.300 -0.675 0.000 1.066 190 R CA -0.990 54.748 56.100 -0.603 0.000 0.960 190 R CB 2.050 31.887 30.300 -0.772 0.000 1.221 190 R HN 0.283 nan 8.270 nan 0.000 0.474 191 V N 1.139 120.827 119.914 -0.377 0.000 2.604 191 V HA 0.320 4.441 4.120 0.001 0.000 0.305 191 V C 0.277 176.419 176.094 0.080 0.000 1.043 191 V CA -0.798 61.412 62.300 -0.150 0.000 0.888 191 V CB 1.666 33.448 31.823 -0.067 0.000 0.995 191 V HN 0.980 nan 8.190 nan 0.000 0.429 192 S N 4.447 120.279 115.700 0.220 0.000 2.655 192 S HA 0.395 4.865 4.470 0.001 0.000 0.265 192 S C -1.785 172.941 174.600 0.210 0.000 1.240 192 S CA -0.951 57.432 58.200 0.306 0.000 0.986 192 S CB 0.918 64.296 63.200 0.296 0.000 0.985 192 S HN 0.547 nan 8.310 nan 0.000 0.562 193 P HA 0.103 nan 4.420 nan 0.000 0.226 193 P C 0.297 177.574 177.300 -0.038 0.000 1.153 193 P CA 0.870 64.007 63.100 0.061 0.000 0.777 193 P CB -0.097 31.613 31.700 0.017 0.000 0.794 194 F N -1.596 118.368 119.950 0.022 0.000 2.765 194 F HA 0.332 4.860 4.527 0.001 0.000 0.302 194 F C 1.831 177.637 175.800 0.010 0.000 1.111 194 F CA 0.634 58.642 58.000 0.013 0.000 1.359 194 F CB -0.636 38.369 39.000 0.008 0.000 1.097 194 F HN -0.027 nan 8.300 nan 0.000 0.577 195 G N 0.543 109.435 108.800 0.153 0.000 2.176 195 G HA2 -0.315 3.646 3.960 0.001 0.000 0.253 195 G HA3 -0.315 3.646 3.960 0.001 0.000 0.253 195 G C 0.211 175.156 174.900 0.076 0.000 0.979 195 G CA 0.176 45.327 45.100 0.085 0.000 0.641 195 G HN 0.425 nan 8.290 nan 0.000 0.530 196 E N 1.100 121.366 120.200 0.110 0.000 2.249 196 E HA 0.526 4.877 4.350 0.001 0.000 0.280 196 E C 0.751 177.369 176.600 0.031 0.000 1.016 196 E CA -0.855 55.583 56.400 0.064 0.000 0.830 196 E CB 0.462 30.201 29.700 0.064 0.000 1.081 196 E HN 0.478 nan 8.360 nan 0.000 0.395 197 K N 3.157 123.524 120.400 -0.055 0.000 2.144 197 K HA 0.268 4.589 4.320 0.001 0.000 0.270 197 K C -0.773 175.667 176.600 -0.267 0.000 1.005 197 K CA -0.620 55.531 56.287 -0.228 0.000 0.932 197 K CB 0.673 32.984 32.500 -0.315 0.000 1.021 197 K HN 0.467 nan 8.250 nan 0.000 0.462 198 Y N -1.304 118.713 120.300 -0.473 0.000 2.634 198 Y HA 0.588 5.139 4.550 0.001 0.000 0.340 198 Y C -1.497 173.987 175.900 -0.695 0.000 1.058 198 Y CA -1.660 56.164 58.100 -0.460 0.000 1.081 198 Y CB 1.027 39.328 38.460 -0.265 0.000 1.295 198 Y HN 0.477 nan 8.280 nan 0.000 0.487 199 Y N -0.223 120.141 120.300 0.106 0.000 2.425 199 Y HA 0.432 4.983 4.550 0.001 0.000 0.344 199 Y C -1.366 174.652 175.900 0.196 0.000 0.969 199 Y CA -1.554 56.625 58.100 0.133 0.000 1.052 199 Y CB 1.562 40.046 38.460 0.039 0.000 1.215 199 Y HN 0.724 nan 8.280 nan 0.000 0.451 200 W N 4.589 126.135 121.300 0.410 0.000 2.429 200 W HA 0.550 5.211 4.660 0.001 0.000 0.314 200 W C -0.099 176.486 176.519 0.111 0.000 1.062 200 W CA -0.817 56.671 57.345 0.237 0.000 1.211 200 W CB 1.487 31.028 29.460 0.134 0.000 1.305 200 W HN 0.368 nan 8.180 nan 0.000 0.476 201 M N 5.672 125.418 119.600 0.243 0.000 2.200 201 M HA 0.378 4.858 4.480 0.001 0.000 0.355 201 M C -0.607 175.441 176.300 -0.420 0.000 1.283 201 M CA 0.962 56.023 55.300 -0.397 0.000 1.124 201 M CB 0.377 32.785 32.600 -0.320 0.000 1.625 201 M HN 0.498 nan 8.290 nan 0.000 0.463 202 M N 2.692 121.839 119.600 -0.756 0.000 2.744 202 M HA 0.852 5.333 4.480 0.001 0.000 0.283 202 M C -0.302 175.465 176.300 -0.888 0.000 1.275 202 M CA -0.958 53.865 55.300 -0.796 0.000 0.796 202 M CB 2.719 34.730 32.600 -0.982 0.000 1.739 202 M HN 0.799 nan 8.290 nan 0.000 0.454 203 G N 0.270 108.728 108.800 -0.571 0.000 2.368 203 G HA2 0.465 4.425 3.960 0.001 0.000 0.293 203 G HA3 0.465 4.425 3.960 0.001 0.000 0.293 203 G C -2.345 172.771 174.900 0.360 0.000 1.467 203 G CA -0.725 44.339 45.100 -0.059 0.000 0.804 203 G HN 0.617 nan 8.290 nan 0.000 0.535 204 E N -0.392 120.093 120.200 0.476 0.000 2.234 204 E HA 0.469 4.820 4.350 0.001 0.000 0.266 204 E C -0.464 176.233 176.600 0.162 0.000 0.877 204 E CA -0.847 55.761 56.400 0.346 0.000 0.758 204 E CB 3.210 33.033 29.700 0.205 0.000 1.170 204 E HN 0.402 nan 8.360 nan 0.000 0.415 205 V N 4.527 124.282 119.914 -0.264 0.000 2.843 205 V HA 0.153 4.274 4.120 0.001 0.000 0.305 205 V C -0.340 175.485 176.094 -0.450 0.000 1.065 205 V CA 0.381 62.168 62.300 -0.855 0.000 1.116 205 V CB 0.369 31.507 31.823 -1.142 0.000 0.968 205 V HN 0.541 nan 8.190 nan 0.000 0.487 206 I N 6.128 126.420 120.570 -0.464 0.000 2.411 206 I HA 0.443 4.613 4.170 0.001 0.000 0.284 206 I C -0.341 175.584 176.117 -0.321 0.000 1.012 206 I CA -0.249 60.887 61.300 -0.274 0.000 1.119 206 I CB 1.418 39.324 38.000 -0.155 0.000 1.261 206 I HN 0.620 nan 8.210 nan 0.000 0.448 207 E N 5.793 125.824 120.200 -0.282 0.000 2.255 207 E HA 0.179 4.530 4.350 0.001 0.000 0.245 207 E C -0.966 175.602 176.600 -0.054 0.000 0.909 207 E CA -0.292 55.922 56.400 -0.310 0.000 0.747 207 E CB 1.031 30.432 29.700 -0.499 0.000 1.215 207 E HN 0.571 nan 8.360 nan 0.000 0.424 208 D N 1.163 121.573 120.400 0.017 0.000 2.673 208 D HA 0.033 4.673 4.640 0.001 0.000 0.278 208 D C -0.271 176.077 176.300 0.081 0.000 1.393 208 D CA -0.415 53.613 54.000 0.047 0.000 0.805 208 D CB 0.269 41.075 40.800 0.010 0.000 1.110 208 D HN 0.098 nan 8.370 nan 0.000 0.476 209 D N 1.493 121.987 120.400 0.156 0.000 2.351 209 D HA -0.002 4.639 4.640 0.001 0.000 0.251 209 D C 0.905 177.229 176.300 0.040 0.000 1.137 209 D CA 0.074 54.133 54.000 0.098 0.000 0.879 209 D CB 1.367 42.232 40.800 0.108 0.000 1.181 209 D HN 0.236 nan 8.370 nan 0.000 0.448 210 D N 2.842 123.251 120.400 0.015 0.000 2.305 210 D HA -0.074 4.567 4.640 0.001 0.000 0.206 210 D C 0.260 176.545 176.300 -0.024 0.000 0.974 210 D CA 0.081 54.080 54.000 -0.002 0.000 0.871 210 D CB 0.329 41.130 40.800 0.003 0.000 0.947 210 D HN 0.241 nan 8.370 nan 0.000 0.516 211 R N 0.946 121.427 120.500 -0.032 0.000 2.543 211 R HA 0.157 4.497 4.340 0.001 0.000 0.277 211 R C -0.023 176.224 176.300 -0.087 0.000 1.074 211 R CA 0.026 56.098 56.100 -0.048 0.000 1.076 211 R CB 0.550 30.828 30.300 -0.037 0.000 0.993 211 R HN 0.005 nan 8.270 nan 0.000 0.459 212 D N 0.257 120.607 120.400 -0.083 0.000 2.333 212 D HA -0.104 4.537 4.640 0.001 0.000 0.208 212 D C 0.369 176.590 176.300 -0.131 0.000 0.984 212 D CA 0.690 54.623 54.000 -0.111 0.000 0.873 212 D CB 0.188 40.936 40.800 -0.086 0.000 0.935 212 D HN 0.558 nan 8.370 nan 0.000 0.521 213 D N 1.123 121.463 120.400 -0.100 0.000 2.434 213 D HA -0.028 4.613 4.640 0.001 0.000 0.232 213 D C 0.523 176.769 176.300 -0.090 0.000 1.166 213 D CA -0.292 53.657 54.000 -0.085 0.000 0.830 213 D CB -0.424 40.352 40.800 -0.039 0.000 0.960 213 D HN 0.134 nan 8.370 nan 0.000 0.497 214 V N -1.532 118.290 119.914 -0.154 0.000 2.863 214 V HA 0.259 4.380 4.120 0.001 0.000 0.307 214 V C 1.298 177.289 176.094 -0.172 0.000 1.061 214 V CA -0.455 61.752 62.300 -0.154 0.000 1.024 214 V CB 1.360 33.059 31.823 -0.208 0.000 1.049 214 V HN -0.064 nan 8.190 nan 0.000 0.471 215 D N 2.471 122.826 120.400 -0.074 0.000 2.127 215 D HA -0.336 4.305 4.640 0.001 0.000 0.190 215 D C 1.692 177.984 176.300 -0.013 0.000 1.000 215 D CA 2.630 56.615 54.000 -0.025 0.000 0.839 215 D CB -1.026 39.795 40.800 0.035 0.000 0.955 215 D HN 0.930 nan 8.370 nan 0.000 0.446 216 Y N 0.455 120.742 120.300 -0.022 0.000 2.333 216 Y HA 0.076 4.627 4.550 0.002 0.000 0.290 216 Y C 1.930 177.818 175.900 -0.021 0.000 1.144 216 Y CA 0.956 59.042 58.100 -0.024 0.000 1.228 216 Y CB -0.464 37.973 38.460 -0.038 0.000 0.985 216 Y HN -0.113 nan 8.280 nan 0.000 0.542 217 K N 0.769 120.895 120.400 -0.457 0.000 2.103 217 K HA -0.010 4.311 4.320 0.001 0.000 0.204 217 K C 2.478 179.008 176.600 -0.116 0.000 1.052 217 K CA 0.956 57.069 56.287 -0.290 0.000 0.945 217 K CB -0.269 31.991 32.500 -0.400 0.000 0.722 217 K HN 0.467 nan 8.250 nan 0.000 0.443 218 A N 1.134 123.888 122.820 -0.109 0.000 1.855 218 A HA -0.115 4.205 4.320 0.001 0.000 0.215 218 A C 2.363 179.989 177.584 0.070 0.000 1.191 218 A CA 1.357 53.367 52.037 -0.046 0.000 0.613 218 A CB -0.695 18.278 19.000 -0.046 0.000 0.829 218 A HN 0.053 nan 8.150 nan 0.000 0.442 219 V N 0.075 120.018 119.914 0.048 0.000 2.407 219 V HA -0.240 3.881 4.120 0.001 0.000 0.248 219 V C 2.641 178.776 176.094 0.068 0.000 1.055 219 V CA 2.330 64.663 62.300 0.055 0.000 1.049 219 V CB -0.873 30.976 31.823 0.043 0.000 0.662 219 V HN 0.613 nan 8.190 nan 0.000 0.455 220 R N 0.725 121.272 120.500 0.078 0.000 2.120 220 R HA -0.127 4.213 4.340 0.001 0.000 0.234 220 R C 1.947 178.291 176.300 0.073 0.000 1.123 220 R CA 1.488 57.634 56.100 0.077 0.000 0.975 220 R CB -0.299 30.059 30.300 0.097 0.000 0.866 220 R HN 0.615 nan 8.270 nan 0.000 0.446 221 E N -1.491 118.773 120.200 0.105 0.000 2.489 221 E HA 0.137 4.487 4.350 0.001 0.000 0.193 221 E C 0.345 177.067 176.600 0.202 0.000 1.057 221 E CA 0.442 56.940 56.400 0.163 0.000 0.866 221 E CB 0.518 30.329 29.700 0.186 0.000 0.916 221 E HN 0.555 nan 8.360 nan 0.000 0.500 222 G N 0.992 109.864 108.800 0.119 0.000 2.130 222 G HA2 -0.258 3.703 3.960 0.001 0.000 0.216 222 G HA3 -0.258 3.703 3.960 0.001 0.000 0.216 222 G C -0.494 174.328 174.900 -0.130 0.000 0.999 222 G CA -0.282 44.804 45.100 -0.024 0.000 0.686 222 G HN 0.177 nan 8.290 nan 0.000 0.515 223 Y N -0.689 119.581 120.300 -0.050 0.000 2.409 223 Y HA 0.587 5.137 4.550 0.001 0.000 0.339 223 Y C 0.862 176.712 175.900 -0.083 0.000 1.033 223 Y CA -1.058 57.010 58.100 -0.052 0.000 1.094 223 Y CB 1.935 40.371 38.460 -0.040 0.000 1.210 223 Y HN 0.071 nan 8.280 nan 0.000 0.456 224 V N 2.444 122.372 119.914 0.023 0.000 2.637 224 V HA 0.111 4.231 4.120 0.001 0.000 0.296 224 V C 0.231 176.271 176.094 -0.092 0.000 1.046 224 V CA -0.140 62.056 62.300 -0.173 0.000 1.066 224 V CB 1.231 32.769 31.823 -0.475 0.000 0.968 224 V HN 0.791 nan 8.190 nan 0.000 0.483 225 S N 6.037 121.656 115.700 -0.135 0.000 2.429 225 S HA 0.651 5.121 4.470 0.001 0.000 0.302 225 S C -0.716 173.798 174.600 -0.144 0.000 1.115 225 S CA -0.642 57.503 58.200 -0.092 0.000 1.095 225 S CB 0.234 63.405 63.200 -0.049 0.000 0.987 225 S HN 0.512 nan 8.310 nan 0.000 0.474 226 I N 4.847 125.340 120.570 -0.129 0.000 2.420 226 I HA 0.282 4.453 4.170 0.001 0.000 0.282 226 I C -0.403 175.754 176.117 0.066 0.000 1.019 226 I CA -0.358 60.869 61.300 -0.122 0.000 1.130 226 I CB 1.988 39.813 38.000 -0.293 0.000 1.262 226 I HN 0.491 nan 8.210 nan 0.000 0.454 227 T N 7.148 121.727 114.554 0.042 0.000 2.779 227 T HA 0.407 4.757 4.350 0.001 0.000 0.280 227 T C -2.612 172.128 174.700 0.066 0.000 0.987 227 T CA -1.463 60.681 62.100 0.073 0.000 0.966 227 T CB 1.603 70.497 68.868 0.043 0.000 0.933 227 T HN 0.304 nan 8.240 nan 0.000 0.442 228 P HA 0.464 nan 4.420 nan 0.000 0.293 228 P C -0.772 176.534 177.300 0.009 0.000 1.313 228 P CA -0.535 62.592 63.100 0.045 0.000 0.787 228 P CB 0.504 32.220 31.700 0.027 0.000 0.910 229 I N 1.428 122.023 120.570 0.041 0.000 2.785 229 I HA 0.686 4.857 4.170 0.001 0.000 0.302 229 I C -0.465 175.751 176.117 0.166 0.000 1.069 229 I CA -1.224 60.115 61.300 0.065 0.000 1.045 229 I CB 2.535 40.590 38.000 0.092 0.000 1.236 229 I HN 0.463 nan 8.210 nan 0.000 0.429 230 H N 1.505 120.649 119.070 0.122 0.000 2.946 230 H HA 0.543 5.100 4.556 0.001 0.000 0.365 230 H C -2.694 172.628 175.328 -0.011 0.000 1.197 230 H CA -2.234 53.892 56.048 0.130 0.000 1.131 230 H CB 1.880 31.834 29.762 0.319 0.000 1.849 230 H HN 0.414 nan 8.280 nan 0.000 0.555 231 P HA 0.136 nan 4.420 nan 0.000 0.246 231 P C -1.176 175.573 177.300 -0.919 0.000 1.686 231 P CA 0.106 62.890 63.100 -0.526 0.000 0.867 231 P CB -1.003 30.359 31.700 -0.563 0.000 1.733 232 F N 0.194 119.943 119.950 -0.336 0.000 2.445 232 F HA 0.322 4.850 4.527 0.001 0.000 0.348 232 F C 1.291 176.987 175.800 -0.173 0.000 1.125 232 F CA -0.791 56.999 58.000 -0.351 0.000 0.983 232 F CB 1.956 40.591 39.000 -0.608 0.000 1.198 232 F HN -0.241 nan 8.300 nan 0.000 0.436 233 L N 1.692 122.932 121.223 0.028 0.000 2.667 233 L HA 0.175 4.516 4.340 0.001 0.000 0.232 233 L C 0.455 177.357 176.870 0.053 0.000 1.138 233 L CA 0.086 54.952 54.840 0.043 0.000 0.921 233 L CB -0.243 41.822 42.059 0.009 0.000 1.180 233 L HN 0.511 nan 8.230 nan 0.000 0.487 234 T N 1.475 116.066 114.554 0.061 0.000 2.902 234 T HA -0.043 4.307 4.350 0.001 0.000 0.301 234 T C 0.569 175.299 174.700 0.049 0.000 1.012 234 T CA 0.146 62.273 62.100 0.046 0.000 1.151 234 T CB 0.333 69.223 68.868 0.035 0.000 0.946 234 T HN 0.101 nan 8.240 nan 0.000 0.542 235 N N 3.188 121.913 118.700 0.041 0.000 2.521 235 N HA 0.025 4.766 4.740 0.001 0.000 0.236 235 N C 1.150 176.682 175.510 0.036 0.000 1.067 235 N CA -0.328 52.747 53.050 0.043 0.000 0.939 235 N CB 0.530 39.041 38.487 0.039 0.000 1.201 235 N HN 0.490 nan 8.380 nan 0.000 0.511 236 E N 2.559 122.781 120.200 0.036 0.000 2.085 236 E HA -0.221 4.129 4.350 0.001 0.000 0.194 236 E C 0.967 177.582 176.600 0.025 0.000 0.994 236 E CA 1.520 57.936 56.400 0.027 0.000 0.801 236 E CB 0.172 29.888 29.700 0.026 0.000 0.743 236 E HN 0.640 nan 8.360 nan 0.000 0.453 237 Q N 0.297 120.113 119.800 0.027 0.000 2.084 237 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 237 Q C 2.340 178.356 176.000 0.026 0.000 0.978 237 Q CA 1.248 57.066 55.803 0.024 0.000 0.844 237 Q CB -0.970 27.783 28.738 0.024 0.000 0.898 237 Q HN 0.344 nan 8.270 nan 0.000 0.426 238 C N -0.303 119.015 119.300 0.030 0.000 2.446 238 C HA -0.031 4.429 4.460 0.001 0.000 0.277 238 C C 2.441 177.454 174.990 0.039 0.000 1.275 238 C CA 0.542 59.581 59.018 0.035 0.000 1.727 238 C CB -1.049 26.713 27.740 0.036 0.000 2.010 238 C HN 0.590 nan 8.230 nan 0.000 0.486 239 L N 1.889 123.133 121.223 0.035 0.000 2.042 239 L HA -0.124 4.217 4.340 0.001 0.000 0.210 239 L C 2.542 179.434 176.870 0.037 0.000 1.076 239 L CA 2.474 57.335 54.840 0.036 0.000 0.749 239 L CB -1.056 41.019 42.059 0.026 0.000 0.893 239 L HN 0.443 nan 8.230 nan 0.000 0.432 240 K N -0.387 120.030 120.400 0.028 0.000 2.026 240 K HA -0.265 4.055 4.320 0.001 0.000 0.208 240 K C 2.348 178.962 176.600 0.024 0.000 1.048 240 K CA 1.843 58.144 56.287 0.023 0.000 0.929 240 K CB -0.232 32.277 32.500 0.016 0.000 0.713 240 K HN 0.348 nan 8.250 nan 0.000 0.439 241 K N 0.776 121.191 120.400 0.025 0.000 2.026 241 K HA -0.142 4.179 4.320 0.001 0.000 0.208 241 K C 2.176 178.794 176.600 0.030 0.000 1.048 241 K CA 1.438 57.735 56.287 0.018 0.000 0.929 241 K CB -0.132 32.379 32.500 0.018 0.000 0.713 241 K HN 0.180 nan 8.250 nan 0.000 0.439 242 L N 0.501 121.767 121.223 0.071 0.000 2.042 242 L HA -0.183 4.158 4.340 0.001 0.000 0.210 242 L C 2.672 179.642 176.870 0.167 0.000 1.076 242 L CA 1.400 56.334 54.840 0.156 0.000 0.749 242 L CB -0.372 41.785 42.059 0.164 0.000 0.893 242 L HN 0.189 nan 8.230 nan 0.000 0.432 243 R N -0.181 120.378 120.500 0.099 0.000 2.115 243 R HA -0.138 4.203 4.340 0.001 0.000 0.230 243 R C 2.129 178.458 176.300 0.049 0.000 1.111 243 R CA 1.086 57.235 56.100 0.082 0.000 0.976 243 R CB -0.140 30.190 30.300 0.051 0.000 0.870 243 R HN 0.477 nan 8.270 nan 0.000 0.445 244 E N -0.093 120.117 120.200 0.017 0.000 2.107 244 E HA -0.106 4.244 4.350 0.001 0.000 0.191 244 E C 1.916 178.481 176.600 -0.057 0.000 0.982 244 E CA 1.011 57.402 56.400 -0.014 0.000 0.809 244 E CB 0.210 29.899 29.700 -0.018 0.000 0.756 244 E HN 0.089 nan 8.360 nan 0.000 0.459 245 V N 0.112 119.956 119.914 -0.116 0.000 2.488 245 V HA -0.171 3.950 4.120 0.001 0.000 0.246 245 V C 0.639 176.502 176.094 -0.384 0.000 1.046 245 V CA 1.270 63.394 62.300 -0.293 0.000 1.053 245 V CB -0.237 31.313 31.823 -0.456 0.000 0.679 245 V HN 0.245 nan 8.190 nan 0.000 0.458 246 Y N 1.554 121.855 120.300 0.002 0.000 2.793 246 Y HA 0.306 4.856 4.550 0.001 0.000 0.374 246 Y C 0.536 176.437 175.900 0.001 0.000 1.135 246 Y CA -1.261 56.840 58.100 0.001 0.000 1.451 246 Y CB -0.090 38.371 38.460 0.001 0.000 1.541 246 Y HN 0.378 nan 8.280 nan 0.000 0.546 247 D N 0.000 120.449 120.400 0.082 0.000 6.856 247 D HA 0.000 4.641 4.640 0.001 0.000 0.175 247 D CA 0.000 54.034 54.000 0.057 0.000 0.868 247 D CB 0.000 40.814 40.800 0.024 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683