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 1v5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVKICGITR LEDALLAEAL GAFALGFVLA PGSRRRIAPE AARAIGEALG DATA SEQUENCE PFVVRVGVFR DQPPEEVLRL MEEARLQVAQ LHGEEPPEWA EAVGRFYPVI DATA SEQUENCE KAFPLEGPAR PEWADYPAQA LLLDGKRPGS GEAYPRAWAK PLLATGRRVI DATA SEQUENCE LAGGIAPENL EEVLALRPYA LDLASGVEEA PGVKSAEKLR ALFARLASLR 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 0.000 176.221 176.300 -0.132 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 2 R N 2.370 122.654 120.500 -0.359 0.000 2.442 2 R HA 0.671 5.011 4.340 -0.000 0.000 0.291 2 R C -0.954 175.242 176.300 -0.174 0.000 1.069 2 R CA -0.450 55.333 56.100 -0.528 0.000 1.022 2 R CB 0.596 30.332 30.300 -0.941 0.000 0.976 2 R HN 0.529 nan 8.270 nan 0.000 0.443 3 V N 3.277 123.245 119.914 0.090 0.000 2.656 3 V HA 0.326 4.446 4.120 -0.000 0.000 0.307 3 V C -0.327 175.879 176.094 0.187 0.000 1.051 3 V CA -0.867 61.503 62.300 0.116 0.000 0.893 3 V CB 1.968 33.873 31.823 0.137 0.000 0.999 3 V HN 0.666 nan 8.190 nan 0.000 0.426 4 K N 4.571 125.034 120.400 0.106 0.000 2.292 4 K HA 0.624 4.944 4.320 -0.000 0.000 0.257 4 K C -1.444 175.197 176.600 0.069 0.000 0.940 4 K CA -0.691 55.659 56.287 0.106 0.000 0.811 4 K CB 1.512 34.062 32.500 0.083 0.000 1.120 4 K HN 0.493 nan 8.250 nan 0.000 0.428 5 I N 4.633 125.236 120.570 0.056 0.000 2.328 5 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 5 I C 0.278 176.352 176.117 -0.071 0.000 1.012 5 I CA -0.716 60.590 61.300 0.011 0.000 1.195 5 I CB 0.542 38.564 38.000 0.037 0.000 1.350 5 I HN 0.736 nan 8.210 nan 0.000 0.464 6 C N 4.371 123.626 119.300 -0.076 0.000 2.328 6 C HA 0.710 5.170 4.460 -0.000 0.000 0.378 6 C C 1.485 176.380 174.990 -0.157 0.000 1.249 6 C CA 0.881 59.823 59.018 -0.126 0.000 2.204 6 C CB 0.895 28.586 27.740 -0.081 0.000 2.218 6 C HN 1.079 nan 8.230 nan 0.000 0.564 7 G N 3.052 111.739 108.800 -0.189 0.000 2.221 7 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.265 7 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.265 7 G C -0.070 174.723 174.900 -0.178 0.000 1.041 7 G CA 0.093 45.095 45.100 -0.164 0.000 0.807 7 G HN 0.650 nan 8.290 nan 0.000 0.502 8 I N 1.281 121.665 120.570 -0.311 0.000 2.556 8 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 8 I C 1.641 177.694 176.117 -0.107 0.000 1.114 8 I CA 1.437 62.565 61.300 -0.286 0.000 1.418 8 I CB 0.691 38.330 38.000 -0.602 0.000 1.394 8 I HN 0.403 nan 8.210 nan 0.000 0.552 9 T N 3.526 118.066 114.554 -0.024 0.000 3.009 9 T HA 0.313 4.663 4.350 -0.000 0.000 0.267 9 T C 0.628 175.357 174.700 0.048 0.000 0.942 9 T CA -0.367 61.752 62.100 0.032 0.000 0.883 9 T CB 0.531 69.400 68.868 0.002 0.000 1.192 9 T HN 0.544 nan 8.240 nan 0.000 0.524 10 R N 0.169 120.692 120.500 0.039 0.000 2.686 10 R HA 0.583 4.923 4.340 -0.000 0.000 0.283 10 R C 0.203 176.533 176.300 0.050 0.000 0.978 10 R CA -0.871 55.252 56.100 0.039 0.000 0.897 10 R CB 2.050 32.359 30.300 0.016 0.000 1.192 10 R HN -0.053 nan 8.270 nan 0.000 0.457 11 L N 2.583 123.836 121.223 0.049 0.000 2.013 11 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 11 L C 2.251 179.139 176.870 0.030 0.000 1.073 11 L CA 2.174 57.042 54.840 0.047 0.000 0.753 11 L CB -0.464 41.612 42.059 0.028 0.000 0.890 11 L HN 0.833 nan 8.230 nan 0.000 0.432 12 E N -0.854 119.357 120.200 0.017 0.000 2.086 12 E HA -0.305 4.045 4.350 -0.000 0.000 0.200 12 E C 1.656 178.259 176.600 0.005 0.000 1.012 12 E CA 1.982 58.387 56.400 0.008 0.000 0.812 12 E CB -0.199 29.504 29.700 0.005 0.000 0.743 12 E HN 0.615 nan 8.360 nan 0.000 0.453 13 D N 0.045 120.449 120.400 0.006 0.000 2.149 13 D HA -0.084 4.555 4.640 -0.000 0.000 0.201 13 D C 1.889 178.187 176.300 -0.004 0.000 0.972 13 D CA 1.247 55.245 54.000 -0.002 0.000 0.835 13 D CB -0.351 40.441 40.800 -0.013 0.000 0.966 13 D HN 0.338 nan 8.370 nan 0.000 0.476 14 A N 1.122 123.948 122.820 0.009 0.000 1.877 14 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 14 A C 2.410 180.003 177.584 0.015 0.000 1.186 14 A CA 0.985 53.036 52.037 0.024 0.000 0.620 14 A CB -0.850 18.212 19.000 0.103 0.000 0.822 14 A HN 0.185 nan 8.150 nan 0.000 0.443 15 L N -0.794 120.435 121.223 0.011 0.000 2.046 15 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 15 L C 2.634 179.486 176.870 -0.030 0.000 1.077 15 L CA 0.985 55.820 54.840 -0.008 0.000 0.747 15 L CB -0.493 41.562 42.059 -0.007 0.000 0.896 15 L HN 0.431 nan 8.230 nan 0.000 0.432 16 L N -0.166 121.041 121.223 -0.025 0.000 2.027 16 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 16 L C 2.798 179.627 176.870 -0.069 0.000 1.074 16 L CA 1.627 56.444 54.840 -0.039 0.000 0.745 16 L CB -0.456 41.594 42.059 -0.015 0.000 0.898 16 L HN 0.261 nan 8.230 nan 0.000 0.433 17 A N -0.257 122.539 122.820 -0.040 0.000 1.883 17 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 17 A C 2.178 179.682 177.584 -0.133 0.000 1.186 17 A CA 2.077 54.087 52.037 -0.045 0.000 0.624 17 A CB -0.680 18.329 19.000 0.015 0.000 0.822 17 A HN 0.604 nan 8.150 nan 0.000 0.444 18 E N -0.227 119.921 120.200 -0.087 0.000 2.031 18 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 18 E C 2.177 178.682 176.600 -0.157 0.000 0.994 18 E CA 1.153 57.494 56.400 -0.099 0.000 0.800 18 E CB -0.297 29.374 29.700 -0.048 0.000 0.752 18 E HN 0.525 nan 8.360 nan 0.000 0.447 19 A N 1.035 123.771 122.820 -0.139 0.000 1.940 19 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 19 A C 2.174 179.620 177.584 -0.230 0.000 1.176 19 A CA 1.168 53.118 52.037 -0.146 0.000 0.631 19 A CB -0.611 18.328 19.000 -0.102 0.000 0.814 19 A HN 0.342 nan 8.150 nan 0.000 0.446 20 L N -1.624 119.388 121.223 -0.353 0.000 2.465 20 L HA 0.118 4.458 4.340 -0.000 0.000 0.224 20 L C 1.606 177.943 176.870 -0.888 0.000 1.145 20 L CA 0.655 55.129 54.840 -0.610 0.000 0.834 20 L CB -0.212 41.379 42.059 -0.779 0.000 0.944 20 L HN 0.626 nan 8.230 nan 0.000 0.451 21 G N -0.486 107.941 108.800 -0.623 0.000 2.143 21 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.175 21 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.175 21 G C 0.248 174.991 174.900 -0.263 0.000 1.004 21 G CA -0.253 44.586 45.100 -0.435 0.000 0.671 21 G HN 0.408 nan 8.290 nan 0.000 0.512 22 A N -0.480 122.214 122.820 -0.210 0.000 2.462 22 A HA 0.719 5.039 4.320 -0.000 0.000 0.243 22 A C 0.845 178.472 177.584 0.072 0.000 1.076 22 A CA 0.351 52.475 52.037 0.146 0.000 0.773 22 A CB 0.193 19.290 19.000 0.163 0.000 1.010 22 A HN 0.538 nan 8.150 nan 0.000 0.493 23 F N 1.279 121.280 119.950 0.084 0.000 2.569 23 F HA 0.357 4.884 4.527 -0.000 0.000 0.295 23 F C 1.402 177.250 175.800 0.080 0.000 1.115 23 F CA 1.442 59.482 58.000 0.066 0.000 1.450 23 F CB 0.155 39.177 39.000 0.037 0.000 1.107 23 F HN 0.668 nan 8.300 nan 0.000 0.563 24 A N -0.205 122.764 122.820 0.248 0.000 2.587 24 A HA 0.760 5.080 4.320 -0.000 0.000 0.293 24 A C -1.557 176.091 177.584 0.105 0.000 1.087 24 A CA -0.557 51.586 52.037 0.177 0.000 0.692 24 A CB 1.241 20.350 19.000 0.181 0.000 1.291 24 A HN 0.025 nan 8.150 nan 0.000 0.407 25 L N 1.109 122.375 121.223 0.072 0.000 2.410 25 L HA 0.670 5.010 4.340 -0.000 0.000 0.270 25 L C 0.470 177.224 176.870 -0.193 0.000 0.983 25 L CA -0.793 53.994 54.840 -0.087 0.000 0.822 25 L CB 2.364 44.359 42.059 -0.107 0.000 1.285 25 L HN 0.908 nan 8.230 nan 0.000 0.409 26 G N 1.618 110.223 108.800 -0.326 0.000 2.348 26 G HA2 0.647 4.607 3.960 -0.000 0.000 0.312 26 G HA3 0.647 4.607 3.960 -0.000 0.000 0.312 26 G C -1.267 173.285 174.900 -0.580 0.000 1.126 26 G CA -0.174 44.755 45.100 -0.284 0.000 0.865 26 G HN 0.319 nan 8.290 nan 0.000 0.474 27 F N 2.054 121.951 119.950 -0.088 0.000 2.430 27 F HA 0.273 4.800 4.527 -0.000 0.000 0.362 27 F C 0.235 175.914 175.800 -0.202 0.000 1.103 27 F CA -0.791 57.138 58.000 -0.118 0.000 1.045 27 F CB 2.117 41.055 39.000 -0.103 0.000 1.276 27 F HN 0.182 nan 8.300 nan 0.000 0.444 28 V N 5.297 125.162 119.914 -0.082 0.000 2.479 28 V HA 0.061 4.181 4.120 -0.000 0.000 0.281 28 V C 0.688 176.681 176.094 -0.169 0.000 1.031 28 V CA 0.177 62.379 62.300 -0.164 0.000 1.038 28 V CB 0.786 32.524 31.823 -0.142 0.000 0.981 28 V HN 0.707 nan 8.190 nan 0.000 0.478 29 L N 4.311 125.350 121.223 -0.307 0.000 3.122 29 L HA 0.452 4.792 4.340 -0.000 0.000 0.274 29 L C 0.998 177.790 176.870 -0.130 0.000 1.222 29 L CA -0.088 54.610 54.840 -0.236 0.000 1.028 29 L CB 0.421 42.265 42.059 -0.358 0.000 1.386 29 L HN 0.673 nan 8.230 nan 0.000 0.578 30 A N 1.298 124.048 122.820 -0.116 0.000 2.343 30 A HA 0.531 4.850 4.320 -0.000 0.000 0.305 30 A C -2.313 175.264 177.584 -0.011 0.000 1.308 30 A CA -1.223 50.802 52.037 -0.021 0.000 0.949 30 A CB -0.397 18.590 19.000 -0.022 0.000 1.148 30 A HN -0.040 nan 8.150 nan 0.000 0.545 31 P HA 0.222 nan 4.420 nan 0.000 0.258 31 P C 1.033 178.337 177.300 0.007 0.000 1.187 31 P CA 1.891 64.998 63.100 0.011 0.000 0.767 31 P CB 0.537 32.253 31.700 0.026 0.000 0.770 32 G N 1.577 110.375 108.800 -0.005 0.000 2.192 32 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.193 32 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.193 32 G C 0.362 175.251 174.900 -0.019 0.000 0.999 32 G CA 0.015 45.111 45.100 -0.006 0.000 0.659 32 G HN 0.711 nan 8.290 nan 0.000 0.503 33 S N -0.668 115.013 115.700 -0.031 0.000 2.652 33 S HA 0.600 5.070 4.470 -0.000 0.000 0.270 33 S C 1.559 176.133 174.600 -0.042 0.000 1.243 33 S CA -0.235 57.936 58.200 -0.048 0.000 0.999 33 S CB 0.937 64.092 63.200 -0.074 0.000 0.973 33 S HN 0.327 nan 8.310 nan 0.000 0.544 34 R N 0.994 121.466 120.500 -0.048 0.000 2.313 34 R HA 0.201 4.541 4.340 -0.000 0.000 0.199 34 R C 0.803 177.077 176.300 -0.043 0.000 0.958 34 R CA 0.458 56.534 56.100 -0.039 0.000 1.047 34 R CB 0.081 30.359 30.300 -0.036 0.000 0.955 34 R HN 0.506 nan 8.270 nan 0.000 0.481 35 R N 0.113 120.579 120.500 -0.056 0.000 2.629 35 R HA 0.164 4.504 4.340 -0.000 0.000 0.408 35 R C 0.069 176.336 176.300 -0.056 0.000 1.057 35 R CA -0.332 55.732 56.100 -0.059 0.000 1.119 35 R CB 0.812 31.063 30.300 -0.081 0.000 1.403 35 R HN -0.031 nan 8.270 nan 0.000 0.576 36 R N 1.746 122.218 120.500 -0.047 0.000 2.734 36 R HA 0.224 4.564 4.340 -0.000 0.000 0.266 36 R C -0.530 175.759 176.300 -0.019 0.000 1.044 36 R CA 0.606 56.681 56.100 -0.041 0.000 1.128 36 R CB 0.533 30.812 30.300 -0.034 0.000 1.010 36 R HN 0.143 nan 8.270 nan 0.000 0.461 37 I N 1.385 121.949 120.570 -0.010 0.000 2.827 37 I HA 0.347 4.517 4.170 -0.000 0.000 0.298 37 I C -1.048 175.071 176.117 0.003 0.000 1.235 37 I CA -0.767 60.541 61.300 0.014 0.000 1.021 37 I CB 2.145 40.183 38.000 0.064 0.000 1.259 37 I HN 0.801 nan 8.210 nan 0.000 0.427 38 A N 8.534 131.355 122.820 0.001 0.000 2.488 38 A HA 0.393 4.713 4.320 -0.000 0.000 0.249 38 A C -1.750 175.822 177.584 -0.021 0.000 1.083 38 A CA -1.013 51.019 52.037 -0.009 0.000 0.768 38 A CB -0.237 18.758 19.000 -0.008 0.000 1.017 38 A HN 0.663 nan 8.150 nan 0.000 0.496 39 P HA -0.228 nan 4.420 nan 0.000 0.216 39 P C 0.702 177.966 177.300 -0.060 0.000 1.153 39 P CA 1.728 64.803 63.100 -0.041 0.000 0.858 39 P CB 0.196 31.887 31.700 -0.015 0.000 0.789 40 E N 0.229 120.403 120.200 -0.042 0.000 2.153 40 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 40 E C 2.318 178.885 176.600 -0.055 0.000 0.988 40 E CA 1.560 57.933 56.400 -0.045 0.000 0.811 40 E CB -0.957 28.726 29.700 -0.029 0.000 0.746 40 E HN 0.273 nan 8.360 nan 0.000 0.466 41 A N 1.188 123.981 122.820 -0.046 0.000 1.855 41 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 41 A C 2.418 179.955 177.584 -0.078 0.000 1.191 41 A CA 1.584 53.598 52.037 -0.039 0.000 0.613 41 A CB -0.977 18.018 19.000 -0.009 0.000 0.829 41 A HN 0.289 nan 8.150 nan 0.000 0.442 42 A N -0.197 122.553 122.820 -0.118 0.000 1.986 42 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 42 A C 2.248 179.580 177.584 -0.419 0.000 1.171 42 A CA 2.028 53.865 52.037 -0.334 0.000 0.640 42 A CB -0.523 18.251 19.000 -0.377 0.000 0.811 42 A HN 0.602 nan 8.150 nan 0.000 0.451 43 R N -0.592 119.764 120.500 -0.240 0.000 2.073 43 R HA 0.013 4.353 4.340 -0.000 0.000 0.229 43 R C 2.325 178.541 176.300 -0.140 0.000 1.120 43 R CA 1.300 57.285 56.100 -0.192 0.000 0.967 43 R CB -0.447 29.782 30.300 -0.119 0.000 0.862 43 R HN 0.398 nan 8.270 nan 0.000 0.436 44 A N 1.599 124.359 122.820 -0.100 0.000 1.892 44 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 44 A C 2.184 179.732 177.584 -0.060 0.000 1.188 44 A CA 1.672 53.670 52.037 -0.064 0.000 0.631 44 A CB -0.663 18.312 19.000 -0.042 0.000 0.822 44 A HN 0.394 nan 8.150 nan 0.000 0.447 45 I N -0.393 120.138 120.570 -0.066 0.000 2.264 45 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 45 I C 2.641 178.733 176.117 -0.042 0.000 1.111 45 I CA 1.133 62.421 61.300 -0.021 0.000 1.382 45 I CB -0.632 37.401 38.000 0.055 0.000 1.060 45 I HN 0.439 nan 8.210 nan 0.000 0.418 46 G N 0.368 109.083 108.800 -0.141 0.000 2.422 46 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 46 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 46 G C 1.437 176.301 174.900 -0.060 0.000 1.146 46 G CA 0.425 45.454 45.100 -0.119 0.000 0.769 46 G HN 0.439 nan 8.290 nan 0.000 0.547 47 E N 0.395 120.559 120.200 -0.059 0.000 2.333 47 E HA 0.009 4.359 4.350 -0.000 0.000 0.198 47 E C 2.526 179.108 176.600 -0.031 0.000 1.007 47 E CA 0.616 56.991 56.400 -0.041 0.000 0.845 47 E CB -0.054 29.623 29.700 -0.039 0.000 0.766 47 E HN 0.471 nan 8.360 nan 0.000 0.507 48 A N 0.422 123.227 122.820 -0.024 0.000 2.220 48 A HA 0.156 4.476 4.320 -0.000 0.000 0.211 48 A C 0.913 178.489 177.584 -0.014 0.000 1.176 48 A CA -0.083 51.944 52.037 -0.016 0.000 0.834 48 A CB 0.170 19.166 19.000 -0.006 0.000 0.868 48 A HN 0.020 nan 8.150 nan 0.000 0.488 49 L N -0.546 120.672 121.223 -0.008 0.000 2.439 49 L HA 0.519 4.859 4.340 -0.000 0.000 0.259 49 L C 1.149 177.999 176.870 -0.034 0.000 1.129 49 L CA -0.655 54.183 54.840 -0.003 0.000 0.803 49 L CB 0.723 42.803 42.059 0.035 0.000 1.161 49 L HN 0.266 nan 8.230 nan 0.000 0.462 50 G N 0.117 108.886 108.800 -0.051 0.000 2.599 50 G HA2 0.296 4.256 3.960 -0.000 0.000 0.264 50 G HA3 0.296 4.256 3.960 -0.000 0.000 0.264 50 G C -1.573 173.258 174.900 -0.116 0.000 1.200 50 G CA -0.777 44.256 45.100 -0.112 0.000 0.896 50 G HN 0.564 nan 8.290 nan 0.000 0.536 51 P HA 0.027 nan 4.420 nan 0.000 0.229 51 P C 0.065 177.406 177.300 0.068 0.000 1.160 51 P CA 0.540 63.544 63.100 -0.159 0.000 0.777 51 P CB 0.232 31.752 31.700 -0.301 0.000 0.814 52 F N 0.741 120.689 119.950 -0.003 0.000 2.980 52 F HA 0.355 4.882 4.527 -0.000 0.000 0.299 52 F C 0.639 176.421 175.800 -0.029 0.000 1.211 52 F CA -1.514 56.478 58.000 -0.014 0.000 1.328 52 F CB -0.178 38.797 39.000 -0.041 0.000 1.154 52 F HN -0.267 nan 8.300 nan 0.000 0.528 53 V N 0.555 120.577 119.914 0.180 0.000 2.733 53 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 53 V C -0.921 175.268 176.094 0.159 0.000 1.084 53 V CA -0.784 61.591 62.300 0.125 0.000 0.905 53 V CB 2.386 34.257 31.823 0.080 0.000 1.010 53 V HN -0.107 nan 8.190 nan 0.000 0.424 54 V N 7.493 127.514 119.914 0.179 0.000 2.530 54 V HA 0.477 4.597 4.120 -0.000 0.000 0.282 54 V C 0.436 176.650 176.094 0.199 0.000 1.048 54 V CA -0.372 62.042 62.300 0.189 0.000 0.997 54 V CB 1.292 33.237 31.823 0.203 0.000 0.987 54 V HN 0.849 nan 8.190 nan 0.000 0.477 55 R N 3.577 124.198 120.500 0.202 0.000 2.198 55 R HA 0.529 4.869 4.340 -0.000 0.000 0.339 55 R C -1.025 175.414 176.300 0.232 0.000 1.020 55 R CA -0.402 55.857 56.100 0.265 0.000 0.864 55 R CB 1.300 31.695 30.300 0.158 0.000 1.105 55 R HN 0.540 nan 8.270 nan 0.000 0.463 56 V N 2.359 122.429 119.914 0.261 0.000 2.427 56 V HA 0.457 4.577 4.120 -0.000 0.000 0.286 56 V C 0.738 176.937 176.094 0.175 0.000 1.034 56 V CA -0.791 61.619 62.300 0.183 0.000 0.893 56 V CB 1.758 33.661 31.823 0.134 0.000 0.982 56 V HN 0.897 nan 8.190 nan 0.000 0.452 57 G N 3.391 112.259 108.800 0.113 0.000 2.332 57 G HA2 0.567 4.527 3.960 -0.000 0.000 0.310 57 G HA3 0.567 4.527 3.960 -0.000 0.000 0.310 57 G C -0.860 173.896 174.900 -0.240 0.000 1.123 57 G CA -0.351 44.709 45.100 -0.065 0.000 0.873 57 G HN 0.556 nan 8.290 nan 0.000 0.460 58 V N 2.479 122.088 119.914 -0.509 0.000 2.398 58 V HA 0.617 4.737 4.120 -0.000 0.000 0.286 58 V C -0.585 175.109 176.094 -0.666 0.000 1.026 58 V CA -0.446 61.641 62.300 -0.356 0.000 0.868 58 V CB 0.555 32.269 31.823 -0.182 0.000 0.982 58 V HN 0.596 nan 8.190 nan 0.000 0.443 59 F N 2.852 122.829 119.950 0.045 0.000 2.654 59 F HA 0.816 5.343 4.527 -0.000 0.000 0.334 59 F C 0.149 175.986 175.800 0.062 0.000 1.078 59 F CA -1.100 56.924 58.000 0.040 0.000 0.986 59 F CB 1.929 40.950 39.000 0.034 0.000 1.362 59 F HN 0.341 nan 8.300 nan 0.000 0.498 60 R N 0.781 121.440 120.500 0.265 0.000 2.518 60 R HA 0.211 4.551 4.340 -0.000 0.000 0.287 60 R C -1.578 174.828 176.300 0.176 0.000 1.135 60 R CA -0.372 55.835 56.100 0.178 0.000 0.967 60 R CB 0.829 31.194 30.300 0.109 0.000 1.212 60 R HN 0.799 nan 8.270 nan 0.000 0.422 61 D N 2.807 123.321 120.400 0.190 0.000 2.708 61 D HA -0.206 4.434 4.640 -0.000 0.000 0.236 61 D C -0.946 175.540 176.300 0.310 0.000 1.146 61 D CA 1.309 55.450 54.000 0.235 0.000 0.662 61 D CB -0.174 40.711 40.800 0.141 0.000 1.059 61 D HN 0.648 nan 8.370 nan 0.000 0.428 62 Q N 0.304 120.272 119.800 0.279 0.000 2.293 62 Q HA 0.367 4.707 4.340 -0.000 0.000 0.261 62 Q C -2.158 173.761 176.000 -0.134 0.000 0.960 62 Q CA -1.639 54.239 55.803 0.124 0.000 0.882 62 Q CB 2.108 30.897 28.738 0.085 0.000 1.275 62 Q HN 0.012 nan 8.270 nan 0.000 0.445 63 P HA -0.039 nan 4.420 nan 0.000 0.267 63 P C -2.329 174.459 177.300 -0.854 0.000 1.200 63 P CA -0.980 61.403 63.100 -1.194 0.000 0.772 63 P CB 0.598 31.927 31.700 -0.618 0.000 0.855 64 P HA -0.237 nan 4.420 nan 0.000 0.216 64 P C 1.630 178.692 177.300 -0.397 0.000 1.154 64 P CA 1.874 64.641 63.100 -0.555 0.000 0.865 64 P CB -0.237 31.173 31.700 -0.483 0.000 0.789 65 E N 0.014 119.987 120.200 -0.379 0.000 2.118 65 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 65 E C 1.930 178.390 176.600 -0.234 0.000 0.992 65 E CA 1.310 57.555 56.400 -0.259 0.000 0.804 65 E CB -0.696 28.880 29.700 -0.207 0.000 0.741 65 E HN 0.252 nan 8.360 nan 0.000 0.458 66 E N 1.480 121.526 120.200 -0.257 0.000 2.001 66 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 66 E C 2.209 178.670 176.600 -0.232 0.000 0.994 66 E CA 1.598 57.884 56.400 -0.190 0.000 0.815 66 E CB -0.356 29.249 29.700 -0.158 0.000 0.770 66 E HN 0.115 nan 8.360 nan 0.000 0.453 67 V N 1.298 120.982 119.914 -0.383 0.000 2.222 67 V HA -0.366 3.754 4.120 -0.000 0.000 0.252 67 V C 2.606 178.430 176.094 -0.451 0.000 1.060 67 V CA 2.365 64.246 62.300 -0.698 0.000 1.027 67 V CB -0.817 30.486 31.823 -0.867 0.000 0.644 67 V HN 0.377 nan 8.190 nan 0.000 0.448 68 L N -0.801 120.234 121.223 -0.313 0.000 2.081 68 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 68 L C 2.726 179.511 176.870 -0.142 0.000 1.080 68 L CA 2.126 56.851 54.840 -0.191 0.000 0.754 68 L CB -0.629 41.245 42.059 -0.308 0.000 0.893 68 L HN 0.297 nan 8.230 nan 0.000 0.433 69 R N 0.217 120.625 120.500 -0.152 0.000 2.090 69 R HA -0.096 4.244 4.340 -0.000 0.000 0.228 69 R C 2.297 178.569 176.300 -0.047 0.000 1.110 69 R CA 0.941 56.984 56.100 -0.095 0.000 0.973 69 R CB 0.002 30.247 30.300 -0.092 0.000 0.869 69 R HN 0.331 nan 8.270 nan 0.000 0.440 70 L N -0.178 121.028 121.223 -0.029 0.000 2.044 70 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 70 L C 2.528 179.445 176.870 0.078 0.000 1.075 70 L CA 0.767 55.653 54.840 0.075 0.000 0.747 70 L CB -0.376 41.848 42.059 0.275 0.000 0.903 70 L HN 0.230 nan 8.230 nan 0.000 0.435 71 M N -0.145 119.473 119.600 0.030 0.000 2.082 71 M HA -0.275 4.205 4.480 -0.000 0.000 0.258 71 M C 2.183 178.454 176.300 -0.047 0.000 1.069 71 M CA 1.799 57.059 55.300 -0.067 0.000 1.102 71 M CB -0.998 31.355 32.600 -0.411 0.000 1.336 71 M HN 0.325 nan 8.290 nan 0.000 0.404 72 E N 0.102 120.305 120.200 0.006 0.000 2.072 72 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 72 E C 1.929 178.531 176.600 0.003 0.000 0.985 72 E CA 1.210 57.632 56.400 0.037 0.000 0.801 72 E CB 0.029 29.744 29.700 0.025 0.000 0.750 72 E HN 0.520 nan 8.360 nan 0.000 0.452 73 E N -0.316 119.879 120.200 -0.007 0.000 2.058 73 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 73 E C 1.641 178.221 176.600 -0.033 0.000 0.997 73 E CA 1.258 57.649 56.400 -0.016 0.000 0.801 73 E CB -0.111 29.584 29.700 -0.008 0.000 0.746 73 E HN 0.335 nan 8.360 nan 0.000 0.450 74 A N 0.026 122.821 122.820 -0.042 0.000 2.251 74 A HA 0.059 4.379 4.320 -0.000 0.000 0.209 74 A C 0.265 177.779 177.584 -0.116 0.000 1.187 74 A CA -0.079 51.900 52.037 -0.095 0.000 0.823 74 A CB 0.168 19.100 19.000 -0.113 0.000 0.846 74 A HN 0.154 nan 8.150 nan 0.000 0.486 75 R N -1.140 119.323 120.500 -0.062 0.000 3.336 75 R HA -0.152 4.188 4.340 -0.000 0.000 0.260 75 R C -0.684 175.585 176.300 -0.051 0.000 1.032 75 R CA 0.569 56.647 56.100 -0.037 0.000 0.693 75 R CB -2.653 27.620 30.300 -0.044 0.000 1.134 75 R HN 0.569 nan 8.270 nan 0.000 0.433 76 L N -0.258 120.924 121.223 -0.067 0.000 2.431 76 L HA 0.219 4.559 4.340 -0.000 0.000 0.260 76 L C 1.803 178.651 176.870 -0.037 0.000 1.098 76 L CA -0.432 54.371 54.840 -0.062 0.000 0.800 76 L CB 0.759 42.782 42.059 -0.061 0.000 1.210 76 L HN 0.138 nan 8.230 nan 0.000 0.465 77 Q N -0.313 119.510 119.800 0.039 0.000 2.369 77 Q HA 0.250 4.590 4.340 -0.000 0.000 0.254 77 Q C -0.732 175.383 176.000 0.193 0.000 0.858 77 Q CA 0.144 56.047 55.803 0.166 0.000 0.961 77 Q CB 1.517 30.365 28.738 0.184 0.000 1.119 77 Q HN 0.402 nan 8.270 nan 0.000 0.538 78 V N 0.604 120.587 119.914 0.115 0.000 2.735 78 V HA 0.708 4.828 4.120 -0.000 0.000 0.310 78 V C -1.117 175.051 176.094 0.123 0.000 1.061 78 V CA -1.008 61.386 62.300 0.156 0.000 0.913 78 V CB 1.811 33.740 31.823 0.176 0.000 1.005 78 V HN 0.147 nan 8.190 nan 0.000 0.428 79 A N 3.304 126.221 122.820 0.161 0.000 2.271 79 A HA 0.687 5.006 4.320 -0.000 0.000 0.317 79 A C -0.462 177.267 177.584 0.243 0.000 1.245 79 A CA -0.475 51.704 52.037 0.236 0.000 0.857 79 A CB 0.926 20.001 19.000 0.125 0.000 1.175 79 A HN 0.811 nan 8.150 nan 0.000 0.512 80 Q N 3.059 123.032 119.800 0.289 0.000 2.368 80 Q HA 0.514 4.854 4.340 -0.000 0.000 0.256 80 Q C -1.475 174.672 176.000 0.245 0.000 0.980 80 Q CA -0.365 55.560 55.803 0.203 0.000 0.887 80 Q CB 0.638 29.473 28.738 0.162 0.000 1.221 80 Q HN 0.759 nan 8.270 nan 0.000 0.458 81 L N 4.620 125.921 121.223 0.130 0.000 2.282 81 L HA 0.214 4.554 4.340 -0.000 0.000 0.287 81 L C 0.364 177.196 176.870 -0.063 0.000 1.075 81 L CA -0.277 54.621 54.840 0.096 0.000 0.839 81 L CB 0.331 42.427 42.059 0.062 0.000 1.219 81 L HN 0.795 nan 8.230 nan 0.000 0.434 82 H N 1.530 120.580 119.070 -0.033 0.000 2.575 82 H HA 0.149 4.705 4.556 -0.000 0.000 0.267 82 H C 1.416 176.672 175.328 -0.120 0.000 0.966 82 H CA 0.576 56.558 56.048 -0.109 0.000 1.165 82 H CB 0.818 30.539 29.762 -0.068 0.000 1.433 82 H HN 0.742 nan 8.280 nan 0.000 0.544 83 G N -0.042 108.771 108.800 0.022 0.000 3.224 83 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.161 83 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.161 83 G C 0.023 174.862 174.900 -0.103 0.000 1.872 83 G CA 0.088 45.190 45.100 0.002 0.000 1.012 83 G HN 0.293 nan 8.290 nan 0.000 0.504 84 E N -0.089 120.070 120.200 -0.069 0.000 3.293 84 E HA 0.252 4.601 4.350 -0.000 0.000 0.174 84 E C -0.586 175.972 176.600 -0.070 0.000 0.958 84 E CA -0.295 56.043 56.400 -0.104 0.000 1.352 84 E CB -0.146 29.517 29.700 -0.062 0.000 1.066 84 E HN 0.359 nan 8.360 nan 0.000 0.448 85 E N 2.113 122.301 120.200 -0.020 0.000 2.467 85 E HA 0.052 4.402 4.350 -0.000 0.000 0.264 85 E C -2.092 174.522 176.600 0.023 0.000 1.020 85 E CA -0.698 55.719 56.400 0.029 0.000 0.945 85 E CB 0.042 29.903 29.700 0.269 0.000 0.942 85 E HN 0.212 nan 8.360 nan 0.000 0.449 86 P HA 0.036 nan 4.420 nan 0.000 0.275 86 P C -2.117 175.205 177.300 0.035 0.000 1.228 86 P CA -1.480 61.544 63.100 -0.127 0.000 0.786 86 P CB 0.952 32.404 31.700 -0.414 0.000 0.927 87 P HA -0.193 nan 4.420 nan 0.000 0.218 87 P C 1.022 178.294 177.300 -0.048 0.000 1.146 87 P CA 1.520 64.477 63.100 -0.237 0.000 0.813 87 P CB 0.182 31.660 31.700 -0.370 0.000 0.778 88 E N -0.716 119.491 120.200 0.011 0.000 2.085 88 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 88 E C 1.863 178.642 176.600 0.298 0.000 0.994 88 E CA 1.271 57.737 56.400 0.111 0.000 0.801 88 E CB -1.047 28.712 29.700 0.098 0.000 0.743 88 E HN 0.338 nan 8.360 nan 0.000 0.453 89 W N 0.686 122.003 121.300 0.028 0.000 2.379 89 W HA 0.116 4.776 4.660 -0.000 0.000 0.307 89 W C 2.472 179.027 176.519 0.060 0.000 1.200 89 W CA 0.855 58.226 57.345 0.043 0.000 1.297 89 W CB -1.189 28.299 29.460 0.046 0.000 1.140 89 W HN 0.117 nan 8.180 nan 0.000 0.507 90 A N 0.171 123.191 122.820 0.333 0.000 1.940 90 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 90 A C 1.956 179.636 177.584 0.160 0.000 1.176 90 A CA 1.855 54.043 52.037 0.252 0.000 0.631 90 A CB -0.543 18.636 19.000 0.299 0.000 0.814 90 A HN 0.206 nan 8.150 nan 0.000 0.446 91 E N -0.246 120.020 120.200 0.110 0.000 2.072 91 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 91 E C 2.423 179.065 176.600 0.071 0.000 0.985 91 E CA 1.154 57.590 56.400 0.059 0.000 0.801 91 E CB -0.559 29.158 29.700 0.028 0.000 0.750 91 E HN 0.577 nan 8.360 nan 0.000 0.452 92 A N 1.407 124.299 122.820 0.120 0.000 1.877 92 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 92 A C 2.563 180.287 177.584 0.233 0.000 1.186 92 A CA 2.199 54.319 52.037 0.137 0.000 0.620 92 A CB -0.842 18.226 19.000 0.114 0.000 0.822 92 A HN 0.213 nan 8.150 nan 0.000 0.443 93 V N -2.158 117.882 119.914 0.210 0.000 2.379 93 V HA 0.067 4.187 4.120 -0.000 0.000 0.245 93 V C 2.319 178.589 176.094 0.292 0.000 1.044 93 V CA 1.700 64.179 62.300 0.297 0.000 1.036 93 V CB -1.760 30.158 31.823 0.159 0.000 0.664 93 V HN 0.432 nan 8.190 nan 0.000 0.453 94 G N -0.228 108.672 108.800 0.167 0.000 2.653 94 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.212 94 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.212 94 G C 1.619 176.510 174.900 -0.016 0.000 1.138 94 G CA 0.651 45.814 45.100 0.105 0.000 0.782 94 G HN 0.540 nan 8.290 nan 0.000 0.535 95 R N -1.243 119.175 120.500 -0.136 0.000 2.300 95 R HA 0.275 4.614 4.340 -0.000 0.000 0.199 95 R C 0.925 176.735 176.300 -0.815 0.000 0.920 95 R CA 0.407 56.207 56.100 -0.501 0.000 1.046 95 R CB 0.051 29.926 30.300 -0.708 0.000 0.984 95 R HN 0.447 nan 8.270 nan 0.000 0.493 96 F N -2.919 116.951 119.950 -0.133 0.000 2.784 96 F HA 0.326 4.853 4.527 0.000 0.000 0.316 96 F C -0.380 175.060 175.800 -0.601 0.000 1.026 96 F CA -0.544 57.222 58.000 -0.390 0.000 1.188 96 F CB 0.596 39.305 39.000 -0.485 0.000 0.999 96 F HN -0.244 nan 8.300 nan 0.000 0.605 97 Y N -0.358 120.057 120.300 0.193 0.000 2.562 97 Y HA 0.528 5.078 4.550 -0.000 0.000 0.345 97 Y C -2.653 173.312 175.900 0.109 0.000 1.045 97 Y CA -3.339 54.845 58.100 0.141 0.000 1.028 97 Y CB 0.870 39.419 38.460 0.147 0.000 1.297 97 Y HN -0.323 nan 8.280 nan 0.000 0.463 98 P HA 0.182 nan 4.420 nan 0.000 0.269 98 P C -1.099 176.321 177.300 0.200 0.000 1.215 98 P CA -0.084 63.127 63.100 0.184 0.000 0.780 98 P CB 0.733 32.531 31.700 0.164 0.000 0.898 99 V N 4.075 124.088 119.914 0.164 0.000 2.604 99 V HA 0.431 4.551 4.120 -0.000 0.000 0.305 99 V C 0.092 176.270 176.094 0.140 0.000 1.043 99 V CA -0.508 61.892 62.300 0.167 0.000 0.888 99 V CB 1.795 33.729 31.823 0.185 0.000 0.995 99 V HN 0.372 nan 8.190 nan 0.000 0.429 100 I N 3.785 124.426 120.570 0.119 0.000 2.406 100 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 100 I C -0.419 175.694 176.117 -0.007 0.000 0.999 100 I CA -0.826 60.519 61.300 0.075 0.000 1.124 100 I CB 1.978 40.028 38.000 0.083 0.000 1.289 100 I HN 0.442 nan 8.210 nan 0.000 0.441 101 K N 5.270 125.619 120.400 -0.086 0.000 2.206 101 K HA 0.708 5.027 4.320 -0.000 0.000 0.264 101 K C -0.687 175.578 176.600 -0.559 0.000 0.967 101 K CA -0.318 55.730 56.287 -0.398 0.000 0.844 101 K CB 1.634 33.741 32.500 -0.654 0.000 1.099 101 K HN 0.649 nan 8.250 nan 0.000 0.441 102 A N 3.946 126.286 122.820 -0.800 0.000 2.316 102 A HA 0.715 5.035 4.320 -0.000 0.000 0.284 102 A C -1.137 175.763 177.584 -1.141 0.000 1.115 102 A CA -0.286 51.225 52.037 -0.877 0.000 0.812 102 A CB -0.027 18.118 19.000 -1.425 0.000 1.064 102 A HN 0.639 nan 8.150 nan 0.000 0.489 103 F N 2.636 122.234 119.950 -0.587 0.000 2.653 103 F HA 0.366 4.893 4.527 -0.000 0.000 0.327 103 F C -2.230 173.265 175.800 -0.508 0.000 1.195 103 F CA -1.537 56.029 58.000 -0.723 0.000 0.993 103 F CB 2.592 40.846 39.000 -1.243 0.000 1.259 103 F HN 0.403 nan 8.300 nan 0.000 0.478 104 P HA 0.158 nan 4.420 nan 0.000 0.271 104 P C -0.732 176.557 177.300 -0.019 0.000 1.218 104 P CA -0.115 62.935 63.100 -0.083 0.000 0.780 104 P CB 1.602 33.283 31.700 -0.032 0.000 0.901 105 L N 2.805 124.023 121.223 -0.009 0.000 2.435 105 L HA 0.262 4.602 4.340 -0.000 0.000 0.253 105 L C 1.100 178.045 176.870 0.125 0.000 1.087 105 L CA -0.065 54.817 54.840 0.070 0.000 0.950 105 L CB 0.401 42.480 42.059 0.033 0.000 1.304 105 L HN 0.320 nan 8.230 nan 0.000 0.453 106 E N 1.590 121.807 120.200 0.028 0.000 2.365 106 E HA 0.200 4.550 4.350 -0.000 0.000 0.188 106 E C 0.966 177.320 176.600 -0.410 0.000 1.102 106 E CA 0.157 56.557 56.400 -0.000 0.000 0.927 106 E CB 0.457 30.165 29.700 0.013 0.000 1.073 106 E HN 0.847 nan 8.360 nan 0.000 0.467 107 G N 1.425 109.579 108.800 -1.078 0.000 2.553 107 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.106 107 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.106 107 G C -2.875 171.114 174.900 -1.519 0.000 1.126 107 G CA -0.905 42.921 45.100 -2.123 0.000 1.075 107 G HN -0.049 nan 8.290 nan 0.000 0.472 108 P HA 0.531 nan 4.420 nan 0.000 0.277 108 P C -0.523 176.638 177.300 -0.232 0.000 1.240 108 P CA 0.380 63.228 63.100 -0.419 0.000 0.798 108 P CB 1.666 33.182 31.700 -0.307 0.000 0.979 109 A N 3.291 126.064 122.820 -0.078 0.000 2.289 109 A HA 0.396 4.716 4.320 -0.000 0.000 0.298 109 A C 0.169 177.489 177.584 -0.441 0.000 1.208 109 A CA -0.584 51.426 52.037 -0.045 0.000 0.845 109 A CB -0.041 19.153 19.000 0.324 0.000 1.125 109 A HN 0.333 nan 8.150 nan 0.000 0.517 110 R N 3.494 123.304 120.500 -1.151 0.000 2.399 110 R HA 0.250 4.590 4.340 -0.000 0.000 0.324 110 R C -2.092 173.786 176.300 -0.702 0.000 1.030 110 R CA -1.931 53.584 56.100 -0.975 0.000 0.984 110 R CB -0.113 29.429 30.300 -1.263 0.000 0.961 110 R HN 0.461 nan 8.270 nan 0.000 0.433 111 P HA -0.221 nan 4.420 nan 0.000 0.222 111 P C 0.581 177.784 177.300 -0.163 0.000 1.142 111 P CA 1.039 64.032 63.100 -0.178 0.000 0.788 111 P CB 0.224 31.849 31.700 -0.125 0.000 0.767 112 E N -1.677 118.363 120.200 -0.267 0.000 2.409 112 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 112 E C 1.025 177.587 176.600 -0.063 0.000 1.024 112 E CA 0.444 56.742 56.400 -0.170 0.000 0.861 112 E CB -0.225 29.352 29.700 -0.203 0.000 0.788 112 E HN 0.270 nan 8.360 nan 0.000 0.521 113 W N 0.076 121.254 121.300 -0.204 0.000 2.467 113 W HA 0.110 4.770 4.660 -0.000 0.000 0.275 113 W C 2.134 178.558 176.519 -0.158 0.000 1.239 113 W CA 0.763 57.896 57.345 -0.353 0.000 1.266 113 W CB -0.745 28.245 29.460 -0.783 0.000 1.112 113 W HN 0.138 nan 8.180 nan 0.000 0.576 114 A N 0.047 122.934 122.820 0.112 0.000 2.259 114 A HA -0.138 4.182 4.320 -0.000 0.000 0.212 114 A C 1.352 178.994 177.584 0.096 0.000 1.178 114 A CA 1.628 53.719 52.037 0.091 0.000 0.734 114 A CB -0.496 18.532 19.000 0.048 0.000 0.774 114 A HN 0.037 nan 8.150 nan 0.000 0.481 115 D N -2.477 117.990 120.400 0.112 0.000 2.367 115 D HA 0.101 4.741 4.640 -0.000 0.000 0.207 115 D C 0.091 176.471 176.300 0.134 0.000 1.034 115 D CA 0.034 54.088 54.000 0.091 0.000 0.861 115 D CB -0.112 40.720 40.800 0.054 0.000 0.943 115 D HN 0.501 nan 8.370 nan 0.000 0.515 116 Y N 3.176 123.545 120.300 0.115 0.000 2.511 116 Y HA 0.151 4.701 4.550 -0.000 0.000 0.332 116 Y C -1.859 174.118 175.900 0.128 0.000 1.177 116 Y CA -1.931 56.270 58.100 0.168 0.000 1.422 116 Y CB 0.758 39.407 38.460 0.316 0.000 1.271 116 Y HN -0.127 nan 8.280 nan 0.000 0.550 117 P HA 0.254 nan 4.420 nan 0.000 0.256 117 P C -1.470 175.935 177.300 0.175 0.000 1.688 117 P CA 0.308 63.403 63.100 -0.007 0.000 1.162 117 P CB -0.168 31.451 31.700 -0.136 0.000 1.870 118 A N 2.762 125.735 122.820 0.256 0.000 2.549 118 A HA 0.310 4.630 4.320 -0.000 0.000 0.297 118 A C 0.932 178.597 177.584 0.136 0.000 1.061 118 A CA -0.538 51.641 52.037 0.236 0.000 0.690 118 A CB 1.256 20.445 19.000 0.315 0.000 1.287 118 A HN 0.264 nan 8.150 nan 0.000 0.402 119 Q N -0.193 119.662 119.800 0.092 0.000 2.364 119 Q HA 0.180 4.520 4.340 -0.000 0.000 0.207 119 Q C 0.601 176.591 176.000 -0.018 0.000 0.970 119 Q CA 1.336 57.156 55.803 0.029 0.000 0.888 119 Q CB 0.165 28.919 28.738 0.027 0.000 0.951 119 Q HN 0.884 nan 8.270 nan 0.000 0.469 120 A N 0.379 123.218 122.820 0.032 0.000 2.520 120 A HA 0.622 4.942 4.320 -0.000 0.000 0.298 120 A C -1.525 176.104 177.584 0.075 0.000 1.051 120 A CA -0.700 51.346 52.037 0.016 0.000 0.690 120 A CB 1.236 20.252 19.000 0.025 0.000 1.281 120 A HN 0.152 nan 8.150 nan 0.000 0.402 121 L N 2.163 123.437 121.223 0.086 0.000 2.305 121 L HA 0.546 4.886 4.340 -0.000 0.000 0.284 121 L C -0.615 176.313 176.870 0.097 0.000 1.013 121 L CA -0.413 54.499 54.840 0.120 0.000 0.819 121 L CB 1.598 43.735 42.059 0.131 0.000 1.227 121 L HN 0.688 nan 8.230 nan 0.000 0.417 122 L N 4.937 126.192 121.223 0.053 0.000 2.272 122 L HA 0.454 4.794 4.340 -0.000 0.000 0.289 122 L C -0.595 176.282 176.870 0.010 0.000 1.032 122 L CA -0.535 54.323 54.840 0.030 0.000 0.810 122 L CB 1.090 43.139 42.059 -0.017 0.000 1.205 122 L HN 0.591 nan 8.230 nan 0.000 0.422 123 L N 5.056 126.315 121.223 0.061 0.000 2.328 123 L HA 0.304 4.644 4.340 -0.000 0.000 0.280 123 L C -0.490 176.383 176.870 0.005 0.000 1.111 123 L CA -0.237 54.632 54.840 0.048 0.000 0.909 123 L CB 0.503 42.653 42.059 0.151 0.000 1.277 123 L HN 0.568 nan 8.230 nan 0.000 0.433 124 D N 1.537 121.895 120.400 -0.071 0.000 2.217 124 D HA 0.484 5.124 4.640 -0.000 0.000 0.248 124 D C 0.525 176.700 176.300 -0.208 0.000 1.008 124 D CA -0.120 53.835 54.000 -0.075 0.000 0.914 124 D CB 1.891 42.705 40.800 0.024 0.000 1.182 124 D HN 0.357 nan 8.370 nan 0.000 0.451 125 G N 1.671 110.339 108.800 -0.221 0.000 2.590 125 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.276 125 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.276 125 G C 1.029 175.898 174.900 -0.053 0.000 1.337 125 G CA -0.234 44.732 45.100 -0.222 0.000 1.030 125 G HN 0.471 nan 8.290 nan 0.000 0.534 126 K N -0.098 120.314 120.400 0.020 0.000 1.990 126 K HA -0.156 4.164 4.320 -0.000 0.000 0.225 126 K C 1.049 177.668 176.600 0.031 0.000 1.053 126 K CA 1.330 57.648 56.287 0.051 0.000 0.982 126 K CB -0.363 32.185 32.500 0.079 0.000 0.734 126 K HN 0.420 nan 8.250 nan 0.000 0.448 127 R N 0.952 121.471 120.500 0.031 0.000 2.404 127 R HA 0.276 4.616 4.340 -0.000 0.000 0.291 127 R C -2.129 174.184 176.300 0.021 0.000 1.025 127 R CA -1.866 54.248 56.100 0.024 0.000 0.991 127 R CB 0.451 30.762 30.300 0.020 0.000 1.053 127 R HN 0.263 nan 8.270 nan 0.000 0.479 128 P HA 0.116 nan 4.420 nan 0.000 0.281 128 P C -0.104 177.167 177.300 -0.047 0.000 1.286 128 P CA -0.066 63.038 63.100 0.007 0.000 0.772 128 P CB 1.103 32.811 31.700 0.014 0.000 0.862 129 G N 3.463 112.235 108.800 -0.046 0.000 2.246 129 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.273 129 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.273 129 G C 0.471 175.353 174.900 -0.030 0.000 1.055 129 G CA 0.385 45.452 45.100 -0.055 0.000 0.851 129 G HN 0.679 nan 8.290 nan 0.000 0.500 130 S N -1.230 114.465 115.700 -0.009 0.000 2.602 130 S HA 0.474 4.944 4.470 -0.000 0.000 0.240 130 S C 1.919 176.523 174.600 0.007 0.000 0.992 130 S CA 0.824 59.023 58.200 -0.001 0.000 0.971 130 S CB 0.716 63.920 63.200 0.007 0.000 0.855 130 S HN 2.184 nan 8.310 nan 0.000 0.481 131 G N 1.404 110.209 108.800 0.007 0.000 2.244 131 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.274 131 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.274 131 G C -0.143 174.772 174.900 0.026 0.000 1.002 131 G CA 0.482 45.590 45.100 0.013 0.000 0.740 131 G HN 0.547 nan 8.290 nan 0.000 0.516 132 E N 0.450 120.673 120.200 0.038 0.000 2.167 132 E HA 0.621 4.971 4.350 -0.000 0.000 0.284 132 E C 0.919 177.580 176.600 0.101 0.000 1.016 132 E CA 0.468 56.899 56.400 0.052 0.000 0.817 132 E CB 1.234 30.962 29.700 0.048 0.000 1.080 132 E HN 0.487 nan 8.360 nan 0.000 0.397 133 A N 3.644 126.522 122.820 0.097 0.000 2.599 133 A HA 0.610 4.930 4.320 -0.000 0.000 0.257 133 A C -0.549 177.196 177.584 0.269 0.000 1.641 133 A CA 0.168 52.306 52.037 0.168 0.000 0.842 133 A CB 0.284 19.285 19.000 0.002 0.000 1.599 133 A HN 0.652 nan 8.150 nan 0.000 0.585 134 Y N -4.612 115.586 120.300 -0.171 0.000 2.814 134 Y HA 0.575 5.125 4.550 -0.000 0.000 0.348 134 Y C -3.189 172.455 175.900 -0.427 0.000 1.245 134 Y CA -2.458 55.423 58.100 -0.365 0.000 1.086 134 Y CB -0.136 38.115 38.460 -0.349 0.000 1.373 134 Y HN 0.479 nan 8.280 nan 0.000 0.451 135 P HA 0.233 nan 4.420 nan 0.000 0.271 135 P C 0.342 177.346 177.300 -0.494 0.000 1.226 135 P CA -0.237 62.502 63.100 -0.603 0.000 0.765 135 P CB 1.387 32.672 31.700 -0.692 0.000 0.835 136 R N 3.176 123.453 120.500 -0.372 0.000 2.153 136 R HA -0.198 4.142 4.340 -0.000 0.000 0.252 136 R C 1.965 178.234 176.300 -0.052 0.000 1.158 136 R CA 1.981 57.930 56.100 -0.252 0.000 0.975 136 R CB -1.611 28.587 30.300 -0.171 0.000 0.871 136 R HN 0.627 nan 8.270 nan 0.000 0.450 137 A N -0.128 122.700 122.820 0.012 0.000 1.969 137 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 137 A C 1.437 179.217 177.584 0.327 0.000 1.169 137 A CA 0.852 52.977 52.037 0.147 0.000 0.635 137 A CB -0.740 18.350 19.000 0.149 0.000 0.810 137 A HN 0.347 nan 8.150 nan 0.000 0.445 138 W N -0.097 121.283 121.300 0.134 0.000 2.462 138 W HA -0.048 4.612 4.660 -0.000 0.000 0.261 138 W C 2.214 178.846 176.519 0.188 0.000 1.210 138 W CA 0.426 57.881 57.345 0.183 0.000 1.175 138 W CB -0.782 28.853 29.460 0.292 0.000 1.137 138 W HN 0.477 nan 8.180 nan 0.000 0.599 139 A N -1.091 121.958 122.820 0.381 0.000 2.115 139 A HA 0.022 4.342 4.320 -0.000 0.000 0.211 139 A C 1.960 179.648 177.584 0.174 0.000 1.169 139 A CA 0.602 52.804 52.037 0.274 0.000 0.787 139 A CB -0.181 18.970 19.000 0.250 0.000 0.858 139 A HN -0.004 nan 8.150 nan 0.000 0.474 140 K N 0.878 121.368 120.400 0.149 0.000 2.030 140 K HA -0.177 4.143 4.320 -0.000 0.000 0.222 140 K C -0.636 176.005 176.600 0.069 0.000 1.056 140 K CA 2.510 58.854 56.287 0.095 0.000 0.957 140 K CB -1.370 31.180 32.500 0.084 0.000 0.727 140 K HN 0.432 nan 8.250 nan 0.000 0.452 141 P HA -0.214 nan 4.420 nan 0.000 0.217 141 P C 1.353 178.664 177.300 0.019 0.000 1.151 141 P CA 1.304 64.410 63.100 0.011 0.000 0.849 141 P CB 0.111 31.791 31.700 -0.033 0.000 0.787 142 L N -0.989 120.272 121.223 0.063 0.000 2.127 142 L HA 0.050 4.390 4.340 -0.000 0.000 0.203 142 L C 2.681 179.594 176.870 0.071 0.000 1.080 142 L CA 1.221 56.108 54.840 0.078 0.000 0.768 142 L CB -1.366 40.779 42.059 0.142 0.000 0.924 142 L HN -0.207 nan 8.230 nan 0.000 0.444 143 L N -0.403 120.869 121.223 0.081 0.000 2.079 143 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 143 L C 2.647 179.546 176.870 0.049 0.000 1.081 143 L CA 1.206 56.089 54.840 0.071 0.000 0.752 143 L CB -0.942 41.162 42.059 0.075 0.000 0.896 143 L HN 0.375 nan 8.230 nan 0.000 0.433 144 A N 0.284 123.128 122.820 0.040 0.000 1.948 144 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 144 A C 2.386 179.981 177.584 0.019 0.000 1.177 144 A CA 2.324 54.376 52.037 0.025 0.000 0.636 144 A CB -1.059 17.950 19.000 0.015 0.000 0.815 144 A HN 0.559 nan 8.150 nan 0.000 0.449 145 T N -3.758 110.807 114.554 0.019 0.000 2.977 145 T HA 0.235 4.585 4.350 -0.000 0.000 0.271 145 T C 1.664 176.375 174.700 0.017 0.000 1.105 145 T CA 1.371 63.480 62.100 0.015 0.000 1.116 145 T CB -0.552 68.327 68.868 0.018 0.000 0.878 145 T HN 1.822 nan 8.240 nan 0.000 0.509 146 G N 1.240 110.054 108.800 0.023 0.000 2.205 146 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.261 146 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.261 146 G C 0.342 175.252 174.900 0.017 0.000 0.980 146 G CA -0.021 45.092 45.100 0.021 0.000 0.632 146 G HN 0.644 nan 8.290 nan 0.000 0.533 147 R N 0.520 121.033 120.500 0.020 0.000 2.738 147 R HA 0.304 4.644 4.340 -0.000 0.000 0.268 147 R C 0.872 177.172 176.300 -0.001 0.000 1.062 147 R CA -0.386 55.720 56.100 0.010 0.000 1.158 147 R CB 0.184 30.503 30.300 0.032 0.000 1.046 147 R HN 0.388 nan 8.270 nan 0.000 0.493 148 R N 0.806 121.269 120.500 -0.062 0.000 2.421 148 R HA 0.143 4.483 4.340 -0.000 0.000 0.305 148 R C -0.399 175.896 176.300 -0.008 0.000 1.039 148 R CA -0.014 56.011 56.100 -0.125 0.000 1.003 148 R CB 0.455 30.468 30.300 -0.479 0.000 0.959 148 R HN 0.185 nan 8.270 nan 0.000 0.427 149 V N 6.074 126.046 119.914 0.097 0.000 2.495 149 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 149 V C 0.117 176.324 176.094 0.189 0.000 1.031 149 V CA -0.692 61.687 62.300 0.130 0.000 0.871 149 V CB 2.013 33.907 31.823 0.119 0.000 0.988 149 V HN 0.613 nan 8.190 nan 0.000 0.432 150 I N 5.576 126.248 120.570 0.170 0.000 2.355 150 I HA 0.400 4.570 4.170 -0.000 0.000 0.288 150 I C -0.490 175.704 176.117 0.130 0.000 0.999 150 I CA -0.362 61.036 61.300 0.163 0.000 1.163 150 I CB 1.433 39.532 38.000 0.164 0.000 1.316 150 I HN 0.333 nan 8.210 nan 0.000 0.454 151 L N 6.314 127.607 121.223 0.116 0.000 2.292 151 L HA 0.664 5.004 4.340 -0.000 0.000 0.284 151 L C 0.469 177.415 176.870 0.125 0.000 1.065 151 L CA 0.013 54.936 54.840 0.140 0.000 0.806 151 L CB 1.290 43.418 42.059 0.114 0.000 1.175 151 L HN 0.764 nan 8.230 nan 0.000 0.431 152 A N 2.088 125.012 122.820 0.173 0.000 3.969 152 A HA 0.865 5.185 4.320 -0.000 0.000 0.168 152 A C 0.334 178.062 177.584 0.240 0.000 0.806 152 A CA -0.191 51.934 52.037 0.147 0.000 0.871 152 A CB 0.149 19.219 19.000 0.117 0.000 1.498 152 A HN 0.873 nan 8.150 nan 0.000 0.779 153 G N -1.064 107.853 108.800 0.195 0.000 2.587 153 G HA2 0.366 4.326 3.960 -0.000 0.000 0.245 153 G HA3 0.366 4.326 3.960 -0.000 0.000 0.245 153 G C 1.409 176.434 174.900 0.208 0.000 0.959 153 G CA 0.811 46.064 45.100 0.256 0.000 1.268 153 G HN 2.671 nan 8.290 nan 0.000 0.448 154 G N 0.521 109.382 108.800 0.101 0.000 2.390 154 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.299 154 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.299 154 G C 0.502 175.407 174.900 0.009 0.000 1.002 154 G CA 0.685 45.813 45.100 0.046 0.000 0.979 154 G HN 1.577 nan 8.290 nan 0.000 0.513 155 I N 0.311 120.885 120.570 0.006 0.000 2.472 155 I HA 0.623 4.793 4.170 -0.000 0.000 0.290 155 I C 0.687 176.777 176.117 -0.044 0.000 1.016 155 I CA 0.214 61.496 61.300 -0.030 0.000 1.348 155 I CB 1.599 39.584 38.000 -0.026 0.000 1.417 155 I HN 0.417 nan 8.210 nan 0.000 0.521 156 A N 7.097 129.881 122.820 -0.060 0.000 2.594 156 A HA 0.662 4.982 4.320 -0.000 0.000 0.291 156 A C -2.292 175.248 177.584 -0.074 0.000 1.105 156 A CA -1.102 50.897 52.037 -0.062 0.000 0.694 156 A CB 1.209 20.181 19.000 -0.047 0.000 1.291 156 A HN 0.488 nan 8.150 nan 0.000 0.410 157 P HA -0.145 nan 4.420 nan 0.000 0.223 157 P C 0.583 177.848 177.300 -0.058 0.000 1.144 157 P CA 1.402 64.457 63.100 -0.076 0.000 0.783 157 P CB 0.363 32.024 31.700 -0.065 0.000 0.771 158 E N 1.357 121.526 120.200 -0.051 0.000 2.006 158 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 158 E C 1.152 177.721 176.600 -0.051 0.000 0.993 158 E CA 1.527 57.900 56.400 -0.045 0.000 0.808 158 E CB -1.012 28.663 29.700 -0.041 0.000 0.764 158 E HN 0.474 nan 8.360 nan 0.000 0.449 159 N N 0.709 119.373 118.700 -0.061 0.000 2.623 159 N HA 0.069 4.809 4.740 -0.000 0.000 0.263 159 N C 0.533 175.997 175.510 -0.076 0.000 1.218 159 N CA 0.079 53.087 53.050 -0.070 0.000 0.949 159 N CB -0.076 38.361 38.487 -0.083 0.000 1.270 159 N HN 0.089 nan 8.380 nan 0.000 0.507 160 L N 0.037 121.219 121.223 -0.069 0.000 2.023 160 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 160 L C 2.027 178.859 176.870 -0.063 0.000 1.073 160 L CA 1.240 56.037 54.840 -0.072 0.000 0.745 160 L CB -0.440 41.576 42.059 -0.073 0.000 0.900 160 L HN 0.341 nan 8.230 nan 0.000 0.435 161 E N 0.235 120.404 120.200 -0.053 0.000 2.197 161 E HA -0.303 4.047 4.350 -0.000 0.000 0.205 161 E C 1.857 178.428 176.600 -0.048 0.000 1.029 161 E CA 1.749 58.122 56.400 -0.044 0.000 0.828 161 E CB -0.213 29.464 29.700 -0.038 0.000 0.737 161 E HN 0.601 nan 8.360 nan 0.000 0.464 162 E N 0.354 120.516 120.200 -0.062 0.000 1.998 162 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 162 E C 2.497 179.055 176.600 -0.069 0.000 0.994 162 E CA 1.639 57.996 56.400 -0.072 0.000 0.835 162 E CB -0.356 29.283 29.700 -0.101 0.000 0.786 162 E HN 0.274 nan 8.360 nan 0.000 0.467 163 V N 0.399 120.264 119.914 -0.082 0.000 2.380 163 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 163 V C 2.380 178.449 176.094 -0.041 0.000 1.063 163 V CA 1.672 63.932 62.300 -0.066 0.000 1.055 163 V CB -0.802 30.979 31.823 -0.070 0.000 0.657 163 V HN 0.150 nan 8.190 nan 0.000 0.455 164 L N 1.390 122.586 121.223 -0.046 0.000 2.131 164 L HA 0.046 4.386 4.340 -0.000 0.000 0.210 164 L C 2.626 179.481 176.870 -0.025 0.000 1.092 164 L CA 2.067 56.885 54.840 -0.037 0.000 0.759 164 L CB -1.109 40.926 42.059 -0.041 0.000 0.903 164 L HN 0.358 nan 8.230 nan 0.000 0.435 165 A N -0.456 122.349 122.820 -0.025 0.000 1.877 165 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 165 A C 2.159 179.739 177.584 -0.007 0.000 1.186 165 A CA 1.862 53.889 52.037 -0.017 0.000 0.620 165 A CB -0.917 18.071 19.000 -0.020 0.000 0.822 165 A HN 0.473 nan 8.150 nan 0.000 0.443 166 L N -1.690 119.530 121.223 -0.004 0.000 2.349 166 L HA -0.146 4.194 4.340 -0.000 0.000 0.220 166 L C 0.621 177.501 176.870 0.017 0.000 1.130 166 L CA 0.880 55.727 54.840 0.012 0.000 0.791 166 L CB -0.667 41.405 42.059 0.021 0.000 0.918 166 L HN 0.430 nan 8.230 nan 0.000 0.444 167 R N -0.695 119.810 120.500 0.008 0.000 3.205 167 R HA -0.131 4.209 4.340 -0.000 0.000 0.249 167 R C -2.047 174.268 176.300 0.025 0.000 0.937 167 R CA -0.013 56.092 56.100 0.008 0.000 0.641 167 R CB -1.766 28.540 30.300 0.010 0.000 1.114 167 R HN 0.391 nan 8.270 nan 0.000 0.451 168 P HA -0.059 nan 4.420 nan 0.000 0.279 168 P C 0.410 177.756 177.300 0.077 0.000 1.282 168 P CA -0.396 62.745 63.100 0.069 0.000 0.788 168 P CB 0.361 32.104 31.700 0.071 0.000 1.139 169 Y N 0.467 120.763 120.300 -0.008 0.000 2.145 169 Y HA 0.104 4.654 4.550 -0.000 0.000 0.286 169 Y C 0.756 176.619 175.900 -0.061 0.000 1.145 169 Y CA 1.672 59.754 58.100 -0.030 0.000 1.148 169 Y CB -0.465 37.988 38.460 -0.011 0.000 0.981 169 Y HN 0.608 nan 8.280 nan 0.000 0.507 170 A N -0.800 121.932 122.820 -0.146 0.000 2.599 170 A HA 0.603 4.923 4.320 -0.000 0.000 0.290 170 A C -1.928 175.618 177.584 -0.064 0.000 1.101 170 A CA -0.854 51.036 52.037 -0.244 0.000 0.674 170 A CB 0.562 19.338 19.000 -0.373 0.000 1.277 170 A HN 0.131 nan 8.150 nan 0.000 0.419 171 L N 0.644 121.825 121.223 -0.071 0.000 2.346 171 L HA 0.590 4.930 4.340 -0.000 0.000 0.274 171 L C -0.974 175.892 176.870 -0.008 0.000 1.007 171 L CA -0.614 54.208 54.840 -0.029 0.000 0.818 171 L CB 2.017 44.039 42.059 -0.061 0.000 1.284 171 L HN 0.854 nan 8.230 nan 0.000 0.424 172 D N 2.212 122.623 120.400 0.019 0.000 2.391 172 D HA 0.643 5.283 4.640 -0.000 0.000 0.245 172 D C -1.307 175.001 176.300 0.012 0.000 1.069 172 D CA -0.219 53.798 54.000 0.028 0.000 0.831 172 D CB 1.459 42.293 40.800 0.057 0.000 1.204 172 D HN 0.171 nan 8.370 nan 0.000 0.503 173 L N 2.919 124.139 121.223 -0.004 0.000 2.341 173 L HA 0.896 5.235 4.340 -0.000 0.000 0.267 173 L C 0.410 177.270 176.870 -0.018 0.000 1.009 173 L CA -0.371 54.459 54.840 -0.018 0.000 0.819 173 L CB 1.930 43.960 42.059 -0.049 0.000 1.323 173 L HN 0.628 nan 8.230 nan 0.000 0.425 174 A N 0.254 123.062 122.820 -0.021 0.000 1.663 174 A HA 0.215 4.535 4.320 -0.000 0.000 0.152 174 A C 1.557 179.126 177.584 -0.025 0.000 1.634 174 A CA 0.647 52.666 52.037 -0.029 0.000 1.780 174 A CB -0.462 18.515 19.000 -0.038 0.000 1.649 174 A HN 0.498 nan 8.150 nan 0.000 1.147 175 S N 0.761 116.448 115.700 -0.021 0.000 2.374 175 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 175 S C 1.896 176.486 174.600 -0.018 0.000 1.037 175 S CA 1.645 59.834 58.200 -0.018 0.000 1.024 175 S CB -0.680 62.512 63.200 -0.012 0.000 0.861 175 S HN 1.001 nan 8.310 nan 0.000 0.456 176 G N 0.799 109.587 108.800 -0.020 0.000 2.537 176 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.220 176 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.220 176 G C 0.953 175.837 174.900 -0.027 0.000 1.111 176 G CA 1.268 46.352 45.100 -0.027 0.000 0.748 176 G HN 0.662 nan 8.290 nan 0.000 0.564 177 V N -3.167 116.735 119.914 -0.021 0.000 3.111 177 V HA 0.458 4.578 4.120 -0.000 0.000 0.343 177 V C -0.187 175.905 176.094 -0.005 0.000 1.417 177 V CA -0.736 61.558 62.300 -0.010 0.000 1.142 177 V CB -0.129 31.694 31.823 -0.000 0.000 1.114 177 V HN 0.160 nan 8.190 nan 0.000 0.520 178 E N 1.392 121.586 120.200 -0.011 0.000 2.221 178 E HA 0.410 4.760 4.350 -0.000 0.000 0.268 178 E C 0.259 176.853 176.600 -0.009 0.000 0.933 178 E CA 0.042 56.435 56.400 -0.011 0.000 0.809 178 E CB 2.010 31.700 29.700 -0.018 0.000 1.190 178 E HN 0.583 nan 8.360 nan 0.000 0.406 179 E N 0.542 120.738 120.200 -0.008 0.000 2.364 179 E HA 0.269 4.619 4.350 -0.000 0.000 0.196 179 E C 0.099 176.694 176.600 -0.009 0.000 0.990 179 E CA -0.052 56.344 56.400 -0.007 0.000 0.886 179 E CB 0.625 30.323 29.700 -0.004 0.000 0.866 179 E HN 0.297 nan 8.360 nan 0.000 0.493 180 A N 1.823 124.637 122.820 -0.011 0.000 2.606 180 A HA 0.449 4.768 4.320 -0.000 0.000 0.293 180 A C -2.837 174.737 177.584 -0.017 0.000 1.082 180 A CA -1.710 50.319 52.037 -0.012 0.000 0.685 180 A CB 1.239 20.232 19.000 -0.011 0.000 1.284 180 A HN -0.039 nan 8.150 nan 0.000 0.408 181 P HA 0.279 nan 4.420 nan 0.000 0.264 181 P C 0.877 178.160 177.300 -0.029 0.000 1.236 181 P CA 1.784 64.869 63.100 -0.026 0.000 0.811 181 P CB 0.386 32.071 31.700 -0.025 0.000 0.840 182 G N 2.105 110.884 108.800 -0.035 0.000 2.201 182 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.212 182 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.212 182 G C -0.260 174.623 174.900 -0.029 0.000 0.994 182 G CA -0.212 44.866 45.100 -0.037 0.000 0.644 182 G HN 0.511 nan 8.290 nan 0.000 0.508 183 V N 0.963 120.863 119.914 -0.023 0.000 2.487 183 V HA 0.692 4.812 4.120 -0.000 0.000 0.298 183 V C -0.031 176.055 176.094 -0.014 0.000 1.028 183 V CA -1.052 61.238 62.300 -0.016 0.000 0.860 183 V CB 1.794 33.611 31.823 -0.011 0.000 0.991 183 V HN 0.206 nan 8.190 nan 0.000 0.427 184 K N 1.904 122.298 120.400 -0.011 0.000 2.087 184 K HA 0.601 4.921 4.320 -0.000 0.000 0.255 184 K C 0.031 176.633 176.600 0.003 0.000 0.988 184 K CA -0.184 56.101 56.287 -0.004 0.000 0.915 184 K CB 1.574 34.074 32.500 0.000 0.000 1.043 184 K HN 0.699 nan 8.250 nan 0.000 0.457 185 S N 1.252 116.957 115.700 0.008 0.000 2.438 185 S HA 0.455 4.925 4.470 -0.000 0.000 0.316 185 S C 0.902 175.514 174.600 0.021 0.000 1.084 185 S CA -0.327 57.879 58.200 0.011 0.000 1.107 185 S CB 0.813 64.017 63.200 0.007 0.000 0.981 185 S HN 0.592 nan 8.310 nan 0.000 0.466 186 A N 4.526 127.357 122.820 0.018 0.000 1.917 186 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 186 A C 2.124 179.727 177.584 0.032 0.000 1.182 186 A CA 1.636 53.688 52.037 0.024 0.000 0.633 186 A CB -0.687 18.321 19.000 0.014 0.000 0.819 186 A HN 0.848 nan 8.150 nan 0.000 0.448 187 E N 0.219 120.433 120.200 0.023 0.000 2.031 187 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 187 E C 2.026 178.643 176.600 0.029 0.000 0.994 187 E CA 1.414 57.828 56.400 0.023 0.000 0.800 187 E CB -0.246 29.462 29.700 0.013 0.000 0.752 187 E HN 0.652 nan 8.360 nan 0.000 0.447 188 K N 0.284 120.698 120.400 0.023 0.000 2.020 188 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 188 K C 2.486 179.108 176.600 0.037 0.000 1.050 188 K CA 1.436 57.734 56.287 0.018 0.000 0.929 188 K CB -0.340 32.165 32.500 0.007 0.000 0.714 188 K HN 0.135 nan 8.250 nan 0.000 0.443 189 L N 0.390 121.655 121.223 0.071 0.000 1.990 189 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 189 L C 2.670 179.673 176.870 0.220 0.000 1.072 189 L CA 1.265 56.200 54.840 0.159 0.000 0.755 189 L CB -0.457 41.710 42.059 0.180 0.000 0.889 189 L HN 0.139 nan 8.230 nan 0.000 0.432 190 R N 0.112 120.697 120.500 0.142 0.000 2.115 190 R HA -0.228 4.112 4.340 -0.000 0.000 0.239 190 R C 2.321 178.693 176.300 0.120 0.000 1.133 190 R CA 2.063 58.238 56.100 0.125 0.000 0.935 190 R CB -0.864 29.475 30.300 0.065 0.000 0.853 190 R HN 0.417 nan 8.270 nan 0.000 0.433 191 A N 0.366 123.227 122.820 0.068 0.000 1.883 191 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 191 A C 2.066 179.663 177.584 0.021 0.000 1.186 191 A CA 1.679 53.738 52.037 0.038 0.000 0.624 191 A CB -0.932 18.077 19.000 0.014 0.000 0.822 191 A HN 0.367 nan 8.150 nan 0.000 0.444 192 L N -1.152 120.064 121.223 -0.011 0.000 1.976 192 L HA -0.202 4.138 4.340 -0.000 0.000 0.223 192 L C 2.171 178.947 176.870 -0.157 0.000 1.081 192 L CA 2.421 57.185 54.840 -0.128 0.000 0.784 192 L CB -1.002 40.917 42.059 -0.232 0.000 0.896 192 L HN 0.346 nan 8.230 nan 0.000 0.438 193 F N -0.302 119.651 119.950 0.006 0.000 2.451 193 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 193 F C 2.325 178.131 175.800 0.009 0.000 1.101 193 F CA 0.919 58.925 58.000 0.011 0.000 1.436 193 F CB -0.937 38.070 39.000 0.012 0.000 1.074 193 F HN 0.264 nan 8.300 nan 0.000 0.553 194 A N -0.009 122.897 122.820 0.145 0.000 1.898 194 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 194 A C 2.444 180.057 177.584 0.048 0.000 1.183 194 A CA 0.695 52.785 52.037 0.087 0.000 0.622 194 A CB -0.277 18.760 19.000 0.061 0.000 0.824 194 A HN 0.089 nan 8.150 nan 0.000 0.444 195 R N -0.037 120.474 120.500 0.017 0.000 2.082 195 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 195 R C 2.128 178.426 176.300 -0.004 0.000 1.136 195 R CA 1.454 57.550 56.100 -0.007 0.000 0.935 195 R CB -1.222 29.056 30.300 -0.036 0.000 0.842 195 R HN 0.557 nan 8.270 nan 0.000 0.430 196 L N 0.445 121.659 121.223 -0.013 0.000 1.965 196 L HA -0.279 4.061 4.340 -0.000 0.000 0.226 196 L C 2.732 179.621 176.870 0.032 0.000 1.083 196 L CA 1.910 56.749 54.840 -0.001 0.000 0.790 196 L CB -0.959 41.102 42.059 0.003 0.000 0.898 196 L HN 0.239 nan 8.230 nan 0.000 0.439 197 A N -1.131 121.728 122.820 0.064 0.000 1.986 197 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 197 A C 2.500 180.105 177.584 0.036 0.000 1.171 197 A CA 2.225 54.297 52.037 0.059 0.000 0.640 197 A CB -0.727 18.315 19.000 0.070 0.000 0.811 197 A HN 0.439 nan 8.150 nan 0.000 0.451 198 S N -0.816 114.901 115.700 0.028 0.000 2.423 198 S HA 0.029 4.499 4.470 -0.000 0.000 0.231 198 S C 1.016 175.621 174.600 0.010 0.000 1.014 198 S CA 0.815 59.025 58.200 0.017 0.000 0.965 198 S CB -0.362 62.845 63.200 0.012 0.000 0.785 198 S HN 0.481 nan 8.310 nan 0.000 0.495 199 L N 3.695 124.922 121.223 0.007 0.000 3.064 199 L HA 0.328 4.668 4.340 -0.000 0.000 0.233 199 L C 0.769 177.642 176.870 0.005 0.000 1.333 199 L CA -0.605 54.235 54.840 0.000 0.000 1.140 199 L CB -0.464 41.589 42.059 -0.010 0.000 1.519 199 L HN 0.264 nan 8.230 nan 0.000 0.493 200 R N 0.000 120.507 120.500 0.012 0.000 2.786 200 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 200 R CA 0.000 56.110 56.100 0.017 0.000 0.921 200 R CB 0.000 30.312 30.300 0.020 0.000 0.687 200 R HN 0.000 nan 8.270 nan 0.000 0.535