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 2okq_1_A DATA FIRST_RESID -9 DATA SEQUENCE TENLYFQSNA MKYVDGFVVA VPADKKDAYR EMAAKAAPLF KEFGALRIVE DATA SEQUENCE CWASDVPDGK VTDFRMAVKA EENEEVVFSW IEYPSKEVRD AANQKMMSDP DATA SEQUENCE RMKEFGESMP FDGKRMIYGG FESIIDE 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 -9 T HA 0.000 nan 4.350 nan 0.000 0.228 -9 T C 0.000 174.700 174.700 0.000 0.000 1.109 -9 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 -9 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 -8 E N 1.318 121.530 120.200 0.020 0.000 2.465 -8 E HA 0.165 4.516 4.350 0.001 0.000 0.260 -8 E C -0.455 176.184 176.600 0.066 0.000 0.980 -8 E CA -0.072 56.353 56.400 0.043 0.000 0.927 -8 E CB 0.285 30.010 29.700 0.042 0.000 0.934 -8 E HN 0.585 nan 8.360 nan 0.000 0.459 -7 N N 5.136 123.899 118.700 0.106 0.000 2.599 -7 N HA 0.071 4.812 4.740 0.001 0.000 0.283 -7 N C 0.044 175.687 175.510 0.222 0.000 1.160 -7 N CA -0.318 52.842 53.050 0.183 0.000 0.869 -7 N CB 0.907 39.535 38.487 0.235 0.000 1.448 -7 N HN 0.598 nan 8.380 nan 0.000 0.535 -6 L N 2.492 123.824 121.223 0.183 0.000 2.275 -6 L HA -0.078 4.263 4.340 0.001 0.000 0.215 -6 L C 1.801 178.771 176.870 0.167 0.000 1.119 -6 L CA 0.890 55.818 54.840 0.147 0.000 0.790 -6 L CB -0.345 41.780 42.059 0.110 0.000 0.919 -6 L HN 0.566 nan 8.230 nan 0.000 0.443 -5 Y N 0.107 120.463 120.300 0.093 0.000 2.184 -5 Y HA -0.222 4.329 4.550 0.001 0.000 0.290 -5 Y C 2.217 178.094 175.900 -0.038 0.000 1.129 -5 Y CA 1.357 59.458 58.100 0.001 0.000 1.144 -5 Y CB -0.358 38.074 38.460 -0.047 0.000 0.995 -5 Y HN -0.040 nan 8.280 nan 0.000 0.513 -4 F N 0.657 120.625 119.950 0.030 0.000 2.146 -4 F HA -0.211 4.316 4.527 0.001 0.000 0.298 -4 F C 2.782 178.549 175.800 -0.056 0.000 1.096 -4 F CA 1.988 59.959 58.000 -0.047 0.000 1.275 -4 F CB -0.839 38.196 39.000 0.058 0.000 1.008 -4 F HN 0.102 nan 8.300 nan 0.000 0.480 -3 Q N -0.419 119.483 119.800 0.170 0.000 2.112 -3 Q HA -0.246 4.094 4.340 0.001 0.000 0.206 -3 Q C 2.436 178.452 176.000 0.026 0.000 0.987 -3 Q CA 2.031 57.891 55.803 0.094 0.000 0.858 -3 Q CB -0.296 28.496 28.738 0.090 0.000 0.905 -3 Q HN 0.331 nan 8.270 nan 0.000 0.420 -2 S N -0.471 115.215 115.700 -0.023 0.000 2.395 -2 S HA -0.021 4.450 4.470 0.001 0.000 0.225 -2 S C 1.327 175.862 174.600 -0.108 0.000 1.027 -2 S CA 1.092 59.258 58.200 -0.057 0.000 0.965 -2 S CB 0.062 63.227 63.200 -0.058 0.000 0.812 -2 S HN 0.444 nan 8.310 nan 0.000 0.482 -1 N N 0.375 118.947 118.700 -0.214 0.000 2.273 -1 N HA 0.342 5.083 4.740 0.001 0.000 0.192 -1 N C 1.465 176.881 175.510 -0.158 0.000 1.132 -1 N CA 0.779 53.675 53.050 -0.256 0.000 0.887 -1 N CB -0.053 38.108 38.487 -0.545 0.000 1.048 -1 N HN 0.386 nan 8.380 nan 0.000 0.490 0 A N 1.252 124.021 122.820 -0.084 0.000 1.840 0 A HA 0.069 4.390 4.320 0.001 0.000 0.214 0 A C 1.245 178.870 177.584 0.069 0.000 1.198 0 A CA 0.568 52.619 52.037 0.023 0.000 0.608 0 A CB -0.234 18.863 19.000 0.161 0.000 0.839 0 A HN 0.251 nan 8.150 nan 0.000 0.443 1 M N 0.054 119.702 119.600 0.080 0.000 2.211 1 M HA 0.250 4.731 4.480 0.001 0.000 0.356 1 M C -0.118 176.242 176.300 0.101 0.000 1.216 1 M CA 0.241 55.608 55.300 0.111 0.000 1.134 1 M CB 0.813 33.478 32.600 0.108 0.000 1.564 1 M HN 0.277 nan 8.290 nan 0.000 0.463 2 K N 3.411 123.904 120.400 0.154 0.000 2.538 2 K HA 0.133 4.453 4.320 0.001 0.000 0.215 2 K C -1.126 175.614 176.600 0.233 0.000 1.345 2 K CA 0.023 56.402 56.287 0.152 0.000 0.985 2 K CB 1.250 33.832 32.500 0.138 0.000 1.116 2 K HN 0.624 nan 8.250 nan 0.000 0.582 3 Y N 0.548 120.931 120.300 0.138 0.000 2.504 3 Y HA 0.416 4.966 4.550 0.001 0.000 0.344 3 Y C -1.502 174.546 175.900 0.246 0.000 1.023 3 Y CA -1.012 57.189 58.100 0.167 0.000 1.020 3 Y CB 1.863 40.417 38.460 0.157 0.000 1.282 3 Y HN -0.366 nan 8.280 nan 0.000 0.454 4 V N 4.555 124.440 119.914 -0.048 0.000 2.638 4 V HA 0.318 4.439 4.120 0.001 0.000 0.306 4 V C -1.321 174.855 176.094 0.138 0.000 1.052 4 V CA -0.905 61.476 62.300 0.135 0.000 0.885 4 V CB 1.971 33.790 31.823 -0.007 0.000 0.999 4 V HN 0.666 nan 8.190 nan 0.000 0.424 5 D N 3.213 123.817 120.400 0.340 0.000 2.274 5 D HA 0.552 5.193 4.640 0.001 0.000 0.239 5 D C 0.316 176.682 176.300 0.111 0.000 1.104 5 D CA 0.363 54.475 54.000 0.186 0.000 0.840 5 D CB 1.914 42.969 40.800 0.426 0.000 1.100 5 D HN 0.745 nan 8.370 nan 0.000 0.477 6 G N 1.585 110.349 108.800 -0.059 0.000 2.371 6 G HA2 0.601 4.562 3.960 0.001 0.000 0.326 6 G HA3 0.601 4.562 3.960 0.001 0.000 0.326 6 G C -0.951 173.840 174.900 -0.182 0.000 1.127 6 G CA -0.495 44.572 45.100 -0.055 0.000 0.885 6 G HN 0.334 nan 8.290 nan 0.000 0.477 7 F N 0.586 120.552 119.950 0.026 0.000 2.569 7 F HA 0.528 5.055 4.527 0.001 0.000 0.312 7 F C -0.229 175.553 175.800 -0.031 0.000 1.109 7 F CA -1.002 57.051 58.000 0.089 0.000 0.919 7 F CB 2.944 42.007 39.000 0.104 0.000 1.211 7 F HN 0.274 nan 8.300 nan 0.000 0.446 8 V N 3.677 123.719 119.914 0.214 0.000 2.531 8 V HA 0.682 4.803 4.120 0.001 0.000 0.301 8 V C -1.037 175.113 176.094 0.093 0.000 1.034 8 V CA -0.794 61.596 62.300 0.150 0.000 0.865 8 V CB 1.911 33.895 31.823 0.269 0.000 0.995 8 V HN 0.604 nan 8.190 nan 0.000 0.424 9 V N 3.809 123.697 119.914 -0.043 0.000 2.841 9 V HA 0.887 5.007 4.120 0.001 0.000 0.310 9 V C -0.024 175.947 176.094 -0.204 0.000 1.090 9 V CA -0.340 61.875 62.300 -0.142 0.000 0.930 9 V CB 2.276 33.861 31.823 -0.396 0.000 1.014 9 V HN 1.118 nan 8.190 nan 0.000 0.425 10 A N 5.690 128.446 122.820 -0.106 0.000 2.320 10 A HA 0.754 5.074 4.320 0.001 0.000 0.287 10 A C -0.766 176.765 177.584 -0.089 0.000 1.181 10 A CA -0.277 51.695 52.037 -0.107 0.000 0.831 10 A CB 0.760 19.752 19.000 -0.013 0.000 1.102 10 A HN 1.005 nan 8.150 nan 0.000 0.513 11 V N 5.273 125.076 119.914 -0.184 0.000 2.588 11 V HA 0.395 4.516 4.120 0.001 0.000 0.304 11 V C -2.370 173.747 176.094 0.038 0.000 1.042 11 V CA -1.857 60.409 62.300 -0.056 0.000 0.877 11 V CB 2.014 33.708 31.823 -0.216 0.000 0.996 11 V HN 0.818 nan 8.190 nan 0.000 0.425 12 P HA 0.015 nan 4.420 nan 0.000 0.261 12 P C 0.634 178.078 177.300 0.241 0.000 1.183 12 P CA 0.320 63.509 63.100 0.149 0.000 0.761 12 P CB 0.842 32.628 31.700 0.143 0.000 0.785 13 A N 4.607 127.562 122.820 0.225 0.000 1.978 13 A HA -0.197 4.124 4.320 0.001 0.000 0.220 13 A C 1.613 179.336 177.584 0.232 0.000 1.170 13 A CA 1.810 54.052 52.037 0.342 0.000 0.636 13 A CB -0.938 18.207 19.000 0.243 0.000 0.810 13 A HN 0.637 nan 8.150 nan 0.000 0.448 14 D N -1.291 119.198 120.400 0.148 0.000 2.363 14 D HA -0.056 4.585 4.640 0.001 0.000 0.226 14 D C 0.483 176.834 176.300 0.085 0.000 1.020 14 D CA 0.481 54.534 54.000 0.088 0.000 0.892 14 D CB -0.064 40.778 40.800 0.070 0.000 0.900 14 D HN 0.188 nan 8.370 nan 0.000 0.531 15 K N 0.922 121.407 120.400 0.142 0.000 2.440 15 K HA 0.103 4.424 4.320 0.001 0.000 0.206 15 K C 1.511 178.201 176.600 0.151 0.000 1.025 15 K CA -0.226 56.152 56.287 0.152 0.000 1.135 15 K CB 0.746 33.366 32.500 0.200 0.000 0.856 15 K HN 0.183 nan 8.250 nan 0.000 0.502 16 K N 1.460 121.854 120.400 -0.010 0.000 2.032 16 K HA -0.178 4.143 4.320 0.001 0.000 0.209 16 K C 0.972 177.474 176.600 -0.164 0.000 1.048 16 K CA 1.737 57.803 56.287 -0.368 0.000 0.927 16 K CB 0.214 32.181 32.500 -0.890 0.000 0.712 16 K HN 0.041 nan 8.250 nan 0.000 0.441 17 D N 0.032 120.370 120.400 -0.103 0.000 2.117 17 D HA -0.127 4.514 4.640 0.001 0.000 0.198 17 D C 1.849 178.163 176.300 0.024 0.000 0.982 17 D CA 1.303 55.272 54.000 -0.052 0.000 0.828 17 D CB -0.115 40.657 40.800 -0.048 0.000 0.967 17 D HN 0.374 nan 8.370 nan 0.000 0.464 18 A N 0.454 123.316 122.820 0.071 0.000 1.908 18 A HA -0.239 4.082 4.320 0.001 0.000 0.218 18 A C 2.170 179.842 177.584 0.146 0.000 1.181 18 A CA 1.333 53.435 52.037 0.109 0.000 0.627 18 A CB -1.060 18.018 19.000 0.131 0.000 0.818 18 A HN 0.335 nan 8.150 nan 0.000 0.445 19 Y N 0.092 120.449 120.300 0.095 0.000 2.163 19 Y HA -0.199 4.351 4.550 0.001 0.000 0.288 19 Y C 2.591 178.538 175.900 0.079 0.000 1.136 19 Y CA 2.233 60.419 58.100 0.143 0.000 1.147 19 Y CB -0.294 38.303 38.460 0.228 0.000 0.987 19 Y HN 0.309 nan 8.280 nan 0.000 0.509 20 R N 0.190 120.779 120.500 0.148 0.000 2.091 20 R HA -0.186 4.155 4.340 0.001 0.000 0.238 20 R C 2.166 178.434 176.300 -0.053 0.000 1.136 20 R CA 1.824 57.944 56.100 0.034 0.000 0.959 20 R CB -0.209 30.092 30.300 0.002 0.000 0.856 20 R HN 0.291 nan 8.270 nan 0.000 0.437 21 E N 0.533 120.712 120.200 -0.036 0.000 2.077 21 E HA -0.255 4.096 4.350 0.001 0.000 0.193 21 E C 1.864 178.424 176.600 -0.066 0.000 0.989 21 E CA 1.421 57.791 56.400 -0.049 0.000 0.800 21 E CB -0.265 29.420 29.700 -0.025 0.000 0.746 21 E HN 0.431 nan 8.360 nan 0.000 0.452 22 M N 0.157 119.721 119.600 -0.061 0.000 2.080 22 M HA -0.213 4.267 4.480 0.001 0.000 0.260 22 M C 2.137 178.360 176.300 -0.128 0.000 1.068 22 M CA 2.026 57.287 55.300 -0.065 0.000 1.109 22 M CB -0.124 32.432 32.600 -0.072 0.000 1.342 22 M HN 0.075 nan 8.290 nan 0.000 0.405 23 A N -0.027 122.650 122.820 -0.238 0.000 1.933 23 A HA -0.028 4.293 4.320 0.001 0.000 0.218 23 A C 2.243 179.762 177.584 -0.109 0.000 1.175 23 A CA 1.784 53.699 52.037 -0.205 0.000 0.628 23 A CB -1.027 17.811 19.000 -0.270 0.000 0.814 23 A HN 0.671 nan 8.150 nan 0.000 0.444 24 A N -0.356 122.404 122.820 -0.101 0.000 2.015 24 A HA -0.104 4.217 4.320 0.001 0.000 0.219 24 A C 2.097 179.632 177.584 -0.081 0.000 1.163 24 A CA 1.595 53.582 52.037 -0.083 0.000 0.646 24 A CB -0.300 18.651 19.000 -0.080 0.000 0.806 24 A HN 0.530 nan 8.150 nan 0.000 0.448 25 K N -0.424 119.925 120.400 -0.086 0.000 2.062 25 K HA 0.043 4.364 4.320 0.001 0.000 0.205 25 K C 2.343 178.903 176.600 -0.068 0.000 1.051 25 K CA 0.990 57.223 56.287 -0.091 0.000 0.941 25 K CB -0.262 32.177 32.500 -0.102 0.000 0.719 25 K HN 0.408 nan 8.250 nan 0.000 0.440 26 A N 1.766 124.563 122.820 -0.038 0.000 1.898 26 A HA -0.073 4.248 4.320 0.001 0.000 0.216 26 A C 2.400 180.018 177.584 0.058 0.000 1.181 26 A CA 1.688 53.720 52.037 -0.007 0.000 0.620 26 A CB -0.611 18.433 19.000 0.073 0.000 0.819 26 A HN 0.306 nan 8.150 nan 0.000 0.442 27 A N 0.654 123.512 122.820 0.064 0.000 1.873 27 A HA -0.129 4.192 4.320 0.001 0.000 0.218 27 A C 0.410 178.017 177.584 0.038 0.000 1.193 27 A CA 1.995 54.082 52.037 0.083 0.000 0.629 27 A CB -1.755 17.234 19.000 -0.018 0.000 0.826 27 A HN 0.504 nan 8.150 nan 0.000 0.447 28 P HA -0.128 nan 4.420 nan 0.000 0.219 28 P C 1.548 178.753 177.300 -0.158 0.000 1.146 28 P CA 0.889 63.940 63.100 -0.081 0.000 0.808 28 P CB -0.118 31.526 31.700 -0.094 0.000 0.779 29 L N -1.052 120.043 121.223 -0.213 0.000 2.027 29 L HA -0.037 4.304 4.340 0.001 0.000 0.206 29 L C 2.446 178.996 176.870 -0.532 0.000 1.074 29 L CA 1.720 56.278 54.840 -0.470 0.000 0.745 29 L CB -1.618 40.195 42.059 -0.411 0.000 0.898 29 L HN -0.225 nan 8.230 nan 0.000 0.433 30 F N 0.277 120.137 119.950 -0.150 0.000 2.126 30 F HA -0.233 4.295 4.527 0.001 0.000 0.299 30 F C 2.417 178.217 175.800 0.001 0.000 1.096 30 F CA 1.584 59.602 58.000 0.030 0.000 1.255 30 F CB -0.547 38.493 39.000 0.066 0.000 0.997 30 F HN 0.072 nan 8.300 nan 0.000 0.479 31 K N -0.096 120.369 120.400 0.107 0.000 2.097 31 K HA -0.230 4.091 4.320 0.001 0.000 0.206 31 K C 2.061 178.672 176.600 0.018 0.000 1.049 31 K CA 1.514 57.832 56.287 0.053 0.000 0.933 31 K CB -0.366 32.136 32.500 0.002 0.000 0.717 31 K HN 0.326 nan 8.250 nan 0.000 0.442 32 E N 0.273 120.392 120.200 -0.136 0.000 2.118 32 E HA -0.186 4.164 4.350 0.001 0.000 0.195 32 E C 1.020 177.632 176.600 0.020 0.000 0.992 32 E CA 1.106 57.402 56.400 -0.174 0.000 0.804 32 E CB 0.051 29.488 29.700 -0.437 0.000 0.741 32 E HN 0.190 nan 8.360 nan 0.000 0.458 33 F N -0.834 119.188 119.950 0.119 0.000 2.797 33 F HA 0.320 4.848 4.527 0.001 0.000 0.302 33 F C 1.621 177.546 175.800 0.209 0.000 1.130 33 F CA 0.663 58.749 58.000 0.142 0.000 1.387 33 F CB 0.726 39.808 39.000 0.138 0.000 1.107 33 F HN 0.229 nan 8.300 nan 0.000 0.577 34 G N -0.625 108.393 108.800 0.363 0.000 2.205 34 G HA2 -0.012 3.948 3.960 0.001 0.000 0.180 34 G HA3 -0.012 3.948 3.960 0.001 0.000 0.180 34 G C 0.439 175.554 174.900 0.358 0.000 1.004 34 G CA -0.359 44.938 45.100 0.329 0.000 0.670 34 G HN 0.544 nan 8.290 nan 0.000 0.496 35 A N 0.193 123.213 122.820 0.334 0.000 2.498 35 A HA 0.673 4.994 4.320 0.001 0.000 0.239 35 A C 1.508 179.081 177.584 -0.018 0.000 1.068 35 A CA 0.679 52.694 52.037 -0.037 0.000 0.766 35 A CB 0.241 19.155 19.000 -0.144 0.000 1.003 35 A HN 0.736 nan 8.150 nan 0.000 0.497 36 L N 0.940 122.116 121.223 -0.078 0.000 2.249 36 L HA 0.224 4.565 4.340 0.001 0.000 0.207 36 L C 1.383 178.235 176.870 -0.031 0.000 1.090 36 L CA 0.794 55.636 54.840 0.004 0.000 0.802 36 L CB -0.112 41.982 42.059 0.058 0.000 0.947 36 L HN 0.813 nan 8.230 nan 0.000 0.453 37 R N -0.262 120.182 120.500 -0.095 0.000 2.644 37 R HA 0.468 4.808 4.340 0.001 0.000 0.257 37 R C -2.173 174.001 176.300 -0.211 0.000 1.082 37 R CA -0.624 55.413 56.100 -0.104 0.000 0.927 37 R CB 1.764 32.049 30.300 -0.025 0.000 1.258 37 R HN -0.143 nan 8.270 nan 0.000 0.459 38 I N 3.320 123.738 120.570 -0.252 0.000 2.499 38 I HA 0.410 4.581 4.170 0.001 0.000 0.288 38 I C -0.899 174.954 176.117 -0.440 0.000 1.048 38 I CA -0.615 60.471 61.300 -0.356 0.000 1.062 38 I CB 2.251 40.099 38.000 -0.254 0.000 1.238 38 I HN 0.237 nan 8.210 nan 0.000 0.426 39 V N 5.400 124.883 119.914 -0.719 0.000 2.588 39 V HA 0.584 4.704 4.120 0.001 0.000 0.304 39 V C -0.542 175.202 176.094 -0.584 0.000 1.042 39 V CA -0.686 61.145 62.300 -0.782 0.000 0.877 39 V CB 2.112 33.051 31.823 -1.472 0.000 0.996 39 V HN 0.590 nan 8.190 nan 0.000 0.425 40 E N 2.630 122.661 120.200 -0.281 0.000 2.234 40 E HA 0.550 4.901 4.350 0.001 0.000 0.266 40 E C -1.567 175.050 176.600 0.029 0.000 0.877 40 E CA -0.372 55.981 56.400 -0.079 0.000 0.758 40 E CB 2.349 32.080 29.700 0.053 0.000 1.170 40 E HN 0.685 nan 8.360 nan 0.000 0.415 41 C N 3.062 122.429 119.300 0.112 0.000 2.441 41 C HA 0.451 4.911 4.460 0.001 0.000 0.318 41 C C -0.383 174.713 174.990 0.176 0.000 1.222 41 C CA -0.983 58.133 59.018 0.163 0.000 1.474 41 C CB 1.078 28.953 27.740 0.224 0.000 2.125 41 C HN 0.716 nan 8.230 nan 0.000 0.479 42 W N 2.667 123.951 121.300 -0.026 0.000 2.496 42 W HA 0.584 5.245 4.660 0.001 0.000 0.327 42 W C 0.242 176.719 176.519 -0.069 0.000 1.086 42 W CA -0.405 56.902 57.345 -0.063 0.000 1.222 42 W CB 1.410 30.840 29.460 -0.050 0.000 1.304 42 W HN 0.967 nan 8.180 nan 0.000 0.547 43 A N 3.033 125.608 122.820 -0.409 0.000 2.584 43 A HA 0.101 4.422 4.320 0.001 0.000 0.239 43 A C 0.748 178.312 177.584 -0.034 0.000 1.043 43 A CA 1.430 53.307 52.037 -0.266 0.000 0.756 43 A CB 0.531 19.305 19.000 -0.377 0.000 0.963 43 A HN 0.752 nan 8.150 nan 0.000 0.511 44 S N 0.390 116.074 115.700 -0.028 0.000 3.186 44 S HA 0.158 4.629 4.470 0.001 0.000 0.253 44 S C -0.013 174.586 174.600 -0.002 0.000 1.071 44 S CA 0.725 58.939 58.200 0.023 0.000 0.796 44 S CB 0.293 63.511 63.200 0.030 0.000 0.818 44 S HN 0.812 nan 8.310 nan 0.000 0.498 45 D N 1.295 121.678 120.400 -0.028 0.000 2.364 45 D HA 0.399 5.040 4.640 0.001 0.000 0.251 45 D C -1.604 174.678 176.300 -0.029 0.000 1.282 45 D CA -0.199 53.788 54.000 -0.021 0.000 0.927 45 D CB 1.265 42.057 40.800 -0.014 0.000 1.267 45 D HN 0.102 nan 8.370 nan 0.000 0.531 46 V N 5.202 125.102 119.914 -0.025 0.000 2.304 46 V HA 0.451 4.572 4.120 0.001 0.000 0.278 46 V C -1.620 174.489 176.094 0.025 0.000 1.018 46 V CA -1.170 61.129 62.300 -0.002 0.000 0.814 46 V CB 1.057 32.858 31.823 -0.038 0.000 1.021 46 V HN 0.450 nan 8.190 nan 0.000 0.440 47 P HA 0.270 nan 4.420 nan 0.000 0.272 47 P C -0.898 176.420 177.300 0.029 0.000 1.223 47 P CA -0.179 62.936 63.100 0.024 0.000 0.784 47 P CB 1.102 32.811 31.700 0.017 0.000 0.923 48 D N -0.195 120.214 120.400 0.016 0.000 2.198 48 D HA 0.523 5.164 4.640 0.001 0.000 0.245 48 D C 0.058 176.360 176.300 0.003 0.000 1.079 48 D CA -0.367 53.640 54.000 0.012 0.000 0.854 48 D CB 0.865 41.670 40.800 0.009 0.000 1.148 48 D HN 0.499 nan 8.370 nan 0.000 0.456 49 G N 1.964 110.762 108.800 -0.003 0.000 2.788 49 G HA2 0.303 4.264 3.960 0.001 0.000 0.293 49 G HA3 0.303 4.264 3.960 0.001 0.000 0.293 49 G C 0.248 175.141 174.900 -0.010 0.000 1.305 49 G CA -0.557 44.536 45.100 -0.011 0.000 1.005 49 G HN 0.361 nan 8.290 nan 0.000 0.496 50 K N -0.545 119.847 120.400 -0.012 0.000 2.354 50 K HA 0.196 4.517 4.320 0.001 0.000 0.194 50 K C 2.044 178.635 176.600 -0.014 0.000 1.045 50 K CA 0.237 56.518 56.287 -0.010 0.000 1.026 50 K CB 0.663 33.158 32.500 -0.009 0.000 0.866 50 K HN 0.245 nan 8.250 nan 0.000 0.530 51 V N -0.164 119.738 119.914 -0.020 0.000 2.490 51 V HA 0.068 4.189 4.120 0.001 0.000 0.238 51 V C 0.942 177.018 176.094 -0.030 0.000 1.056 51 V CA 0.985 63.271 62.300 -0.023 0.000 1.075 51 V CB 0.586 32.394 31.823 -0.026 0.000 0.746 51 V HN 0.266 nan 8.190 nan 0.000 0.479 52 T N -0.451 114.077 114.554 -0.042 0.000 2.840 52 T HA 0.546 4.897 4.350 0.001 0.000 0.317 52 T C -2.370 172.286 174.700 -0.072 0.000 1.401 52 T CA -0.213 61.854 62.100 -0.054 0.000 1.028 52 T CB 1.907 70.735 68.868 -0.067 0.000 1.317 52 T HN 0.625 nan 8.240 nan 0.000 0.495 53 D N 0.515 120.869 120.400 -0.076 0.000 2.692 53 D HA 0.369 5.010 4.640 0.001 0.000 0.290 53 D C 0.153 176.418 176.300 -0.057 0.000 1.281 53 D CA -0.715 53.240 54.000 -0.075 0.000 0.804 53 D CB -0.157 40.639 40.800 -0.006 0.000 1.331 53 D HN 0.322 nan 8.370 nan 0.000 0.432 54 F N 0.186 120.125 119.950 -0.019 0.000 2.171 54 F HA 0.074 4.602 4.527 0.001 0.000 0.300 54 F C 2.404 178.194 175.800 -0.017 0.000 1.090 54 F CA 1.075 59.068 58.000 -0.011 0.000 1.293 54 F CB -0.128 38.860 39.000 -0.021 0.000 1.013 54 F HN 0.217 nan 8.300 nan 0.000 0.486 55 R N -0.585 120.011 120.500 0.159 0.000 2.075 55 R HA -0.189 4.152 4.340 0.001 0.000 0.232 55 R C 2.280 178.614 176.300 0.056 0.000 1.126 55 R CA 1.655 57.800 56.100 0.076 0.000 0.963 55 R CB -0.528 29.795 30.300 0.037 0.000 0.858 55 R HN 0.315 nan 8.270 nan 0.000 0.435 56 M N 0.452 120.076 119.600 0.041 0.000 2.159 56 M HA -0.105 4.375 4.480 0.001 0.000 0.263 56 M C 2.153 178.471 176.300 0.029 0.000 1.063 56 M CA 1.717 57.031 55.300 0.024 0.000 1.110 56 M CB -0.047 32.556 32.600 0.004 0.000 1.374 56 M HN 0.209 nan 8.290 nan 0.000 0.411 57 A N -0.216 122.626 122.820 0.036 0.000 1.978 57 A HA -0.102 4.218 4.320 0.001 0.000 0.220 57 A C 1.635 179.265 177.584 0.076 0.000 1.170 57 A CA 1.826 53.889 52.037 0.044 0.000 0.636 57 A CB -0.865 18.160 19.000 0.041 0.000 0.810 57 A HN 0.619 nan 8.150 nan 0.000 0.448 58 V N -4.802 115.164 119.914 0.087 0.000 3.214 58 V HA 0.334 4.455 4.120 0.001 0.000 0.330 58 V C 0.232 176.363 176.094 0.061 0.000 1.403 58 V CA -0.039 62.310 62.300 0.081 0.000 1.143 58 V CB -1.054 30.817 31.823 0.080 0.000 1.098 58 V HN 0.440 nan 8.190 nan 0.000 0.463 59 K N 1.129 121.559 120.400 0.051 0.000 3.311 59 K HA -0.198 4.123 4.320 0.001 0.000 0.270 59 K C 0.620 177.242 176.600 0.036 0.000 0.927 59 K CA 0.585 56.896 56.287 0.040 0.000 0.706 59 K CB -1.575 30.950 32.500 0.041 0.000 1.418 59 K HN 1.009 nan 8.250 nan 0.000 0.459 60 A N 1.586 124.423 122.820 0.028 0.000 2.511 60 A HA 0.136 4.457 4.320 0.001 0.000 0.242 60 A C 0.385 177.978 177.584 0.015 0.000 1.069 60 A CA 0.121 52.166 52.037 0.014 0.000 0.763 60 A CB 0.289 19.285 19.000 -0.006 0.000 1.001 60 A HN 0.430 nan 8.150 nan 0.000 0.498 61 E N 0.721 120.931 120.200 0.017 0.000 2.280 61 E HA 0.201 4.552 4.350 0.001 0.000 0.264 61 E C 0.564 177.173 176.600 0.016 0.000 1.064 61 E CA -0.487 55.925 56.400 0.020 0.000 0.900 61 E CB 0.813 30.530 29.700 0.028 0.000 1.123 61 E HN 0.767 nan 8.360 nan 0.000 0.418 62 E N 0.872 121.083 120.200 0.018 0.000 2.171 62 E HA -0.223 4.128 4.350 0.001 0.000 0.197 62 E C 1.145 177.758 176.600 0.022 0.000 0.997 62 E CA 1.070 57.481 56.400 0.018 0.000 0.810 62 E CB -0.068 29.644 29.700 0.019 0.000 0.738 62 E HN 0.413 nan 8.360 nan 0.000 0.467 63 N N 0.897 119.614 118.700 0.029 0.000 2.383 63 N HA -0.044 4.697 4.740 0.001 0.000 0.192 63 N C -0.128 175.410 175.510 0.047 0.000 1.141 63 N CA 0.316 53.392 53.050 0.042 0.000 0.851 63 N CB 0.254 38.770 38.487 0.047 0.000 0.976 63 N HN 0.156 nan 8.380 nan 0.000 0.465 64 E N 0.109 120.321 120.200 0.020 0.000 2.221 64 E HA 0.348 4.698 4.350 0.001 0.000 0.268 64 E C -0.633 175.916 176.600 -0.085 0.000 0.933 64 E CA -0.711 55.682 56.400 -0.012 0.000 0.809 64 E CB 1.606 31.297 29.700 -0.015 0.000 1.190 64 E HN 0.113 nan 8.360 nan 0.000 0.406 65 E N 0.791 120.857 120.200 -0.222 0.000 2.299 65 E HA 0.363 4.714 4.350 0.001 0.000 0.265 65 E C -0.902 175.352 176.600 -0.577 0.000 0.911 65 E CA -0.872 55.265 56.400 -0.438 0.000 0.789 65 E CB 2.476 31.729 29.700 -0.745 0.000 1.246 65 E HN 0.145 nan 8.360 nan 0.000 0.427 66 V N 1.700 121.301 119.914 -0.522 0.000 2.465 66 V HA 0.216 4.337 4.120 0.001 0.000 0.279 66 V C 0.095 175.847 176.094 -0.570 0.000 1.045 66 V CA -0.551 61.494 62.300 -0.425 0.000 0.938 66 V CB 1.435 33.102 31.823 -0.260 0.000 0.986 66 V HN 0.341 nan 8.190 nan 0.000 0.467 67 V N 5.406 125.047 119.914 -0.456 0.000 2.513 67 V HA 0.458 4.579 4.120 0.001 0.000 0.299 67 V C -0.638 175.387 176.094 -0.114 0.000 1.035 67 V CA -0.576 61.523 62.300 -0.336 0.000 0.889 67 V CB 1.662 33.230 31.823 -0.425 0.000 0.988 67 V HN 0.709 nan 8.190 nan 0.000 0.440 68 F N 4.209 124.052 119.950 -0.180 0.000 2.426 68 F HA 0.742 5.270 4.527 0.001 0.000 0.348 68 F C 0.062 175.921 175.800 0.100 0.000 1.124 68 F CA 0.199 58.160 58.000 -0.064 0.000 1.008 68 F CB 1.592 40.487 39.000 -0.174 0.000 1.139 68 F HN 0.505 nan 8.300 nan 0.000 0.452 69 S N 5.591 121.195 115.700 -0.159 0.000 2.588 69 S HA 0.821 5.292 4.470 0.001 0.000 0.275 69 S C -1.793 172.893 174.600 0.143 0.000 1.130 69 S CA -0.413 57.762 58.200 -0.040 0.000 0.855 69 S CB 1.051 64.217 63.200 -0.057 0.000 1.116 69 S HN 0.835 nan 8.310 nan 0.000 0.472 70 W N 2.041 123.316 121.300 -0.040 0.000 3.066 70 W HA 0.786 5.447 4.660 0.001 0.000 0.330 70 W C -2.499 174.028 176.519 0.014 0.000 1.253 70 W CA -0.993 56.380 57.345 0.048 0.000 1.187 70 W CB 0.336 29.748 29.460 -0.081 0.000 1.434 70 W HN 0.570 nan 8.180 nan 0.000 0.572 71 I N 2.256 122.978 120.570 0.254 0.000 2.499 71 I HA 0.257 4.428 4.170 0.001 0.000 0.288 71 I C -0.404 175.723 176.117 0.017 0.000 1.048 71 I CA -1.099 60.162 61.300 -0.065 0.000 1.062 71 I CB 1.981 39.836 38.000 -0.241 0.000 1.238 71 I HN 0.465 nan 8.210 nan 0.000 0.426 72 E N 5.246 125.404 120.200 -0.071 0.000 2.216 72 E HA 0.502 4.853 4.350 0.001 0.000 0.279 72 E C -1.656 174.812 176.600 -0.220 0.000 0.997 72 E CA -0.534 55.885 56.400 0.032 0.000 0.817 72 E CB 1.808 31.596 29.700 0.146 0.000 1.096 72 E HN 0.330 nan 8.360 nan 0.000 0.393 73 Y N 1.055 121.490 120.300 0.227 0.000 2.545 73 Y HA 0.212 4.763 4.550 0.001 0.000 0.348 73 Y C -1.726 174.282 175.900 0.180 0.000 1.002 73 Y CA -2.213 56.012 58.100 0.209 0.000 1.039 73 Y CB 1.746 40.352 38.460 0.244 0.000 1.271 73 Y HN 0.391 nan 8.280 nan 0.000 0.467 74 P HA 0.005 nan 4.420 nan 0.000 0.229 74 P C -0.388 177.015 177.300 0.172 0.000 1.160 74 P CA 0.936 64.156 63.100 0.200 0.000 0.777 74 P CB 0.727 32.523 31.700 0.160 0.000 0.814 75 S N -2.818 112.991 115.700 0.181 0.000 2.595 75 S HA 0.286 4.756 4.470 0.001 0.000 0.270 75 S C 0.608 175.147 174.600 -0.102 0.000 1.145 75 S CA -0.887 57.358 58.200 0.075 0.000 0.825 75 S CB 1.498 64.710 63.200 0.019 0.000 1.107 75 S HN -0.156 nan 8.310 nan 0.000 0.461 76 K N 0.730 120.924 120.400 -0.344 0.000 2.097 76 K HA -0.145 4.176 4.320 0.001 0.000 0.206 76 K C 1.886 178.206 176.600 -0.468 0.000 1.049 76 K CA 1.837 57.609 56.287 -0.859 0.000 0.933 76 K CB -0.351 31.677 32.500 -0.787 0.000 0.717 76 K HN 0.728 nan 8.250 nan 0.000 0.442 77 E N 0.091 120.143 120.200 -0.247 0.000 2.049 77 E HA -0.219 4.132 4.350 0.001 0.000 0.198 77 E C 1.809 178.322 176.600 -0.145 0.000 1.007 77 E CA 1.941 58.248 56.400 -0.155 0.000 0.809 77 E CB 0.008 29.659 29.700 -0.081 0.000 0.749 77 E HN 0.160 nan 8.360 nan 0.000 0.450 78 V N 1.764 121.616 119.914 -0.104 0.000 2.343 78 V HA -0.245 3.876 4.120 0.001 0.000 0.247 78 V C 2.689 178.652 176.094 -0.219 0.000 1.051 78 V CA 1.948 64.219 62.300 -0.048 0.000 1.036 78 V CB -0.779 31.104 31.823 0.100 0.000 0.654 78 V HN 0.331 nan 8.190 nan 0.000 0.451 79 R N 0.498 120.694 120.500 -0.506 0.000 2.096 79 R HA -0.226 4.114 4.340 0.001 0.000 0.240 79 R C 1.928 177.960 176.300 -0.446 0.000 1.139 79 R CA 2.447 57.953 56.100 -0.990 0.000 0.952 79 R CB -0.774 29.050 30.300 -0.794 0.000 0.854 79 R HN 0.514 nan 8.270 nan 0.000 0.436 80 D N 0.266 120.485 120.400 -0.302 0.000 2.097 80 D HA -0.104 4.537 4.640 0.001 0.000 0.195 80 D C 1.818 178.052 176.300 -0.109 0.000 0.989 80 D CA 1.617 55.519 54.000 -0.164 0.000 0.827 80 D CB -0.375 40.335 40.800 -0.150 0.000 0.966 80 D HN 0.374 nan 8.370 nan 0.000 0.456 81 A N 1.240 123.995 122.820 -0.107 0.000 1.877 81 A HA -0.086 4.235 4.320 0.001 0.000 0.216 81 A C 2.345 179.885 177.584 -0.074 0.000 1.186 81 A CA 2.461 54.451 52.037 -0.077 0.000 0.620 81 A CB -0.837 18.134 19.000 -0.048 0.000 0.822 81 A HN 0.239 nan 8.150 nan 0.000 0.443 82 A N 0.323 123.139 122.820 -0.007 0.000 1.883 82 A HA -0.234 4.087 4.320 0.001 0.000 0.217 82 A C 1.941 179.595 177.584 0.117 0.000 1.186 82 A CA 1.934 54.057 52.037 0.143 0.000 0.624 82 A CB -0.703 18.543 19.000 0.409 0.000 0.822 82 A HN 0.559 nan 8.150 nan 0.000 0.444 83 N N -0.687 118.084 118.700 0.119 0.000 2.166 83 N HA -0.162 4.578 4.740 0.001 0.000 0.186 83 N C 1.868 177.392 175.510 0.023 0.000 1.019 83 N CA 1.630 54.770 53.050 0.150 0.000 0.856 83 N CB -0.436 38.148 38.487 0.162 0.000 0.993 83 N HN 0.622 nan 8.380 nan 0.000 0.426 84 Q N 1.372 121.147 119.800 -0.041 0.000 2.050 84 Q HA -0.013 4.328 4.340 0.001 0.000 0.202 84 Q C 1.706 177.614 176.000 -0.152 0.000 0.980 84 Q CA 1.541 57.297 55.803 -0.079 0.000 0.840 84 Q CB 0.039 28.728 28.738 -0.082 0.000 0.898 84 Q HN 0.283 nan 8.270 nan 0.000 0.424 85 K N -0.751 119.479 120.400 -0.283 0.000 2.032 85 K HA -0.133 4.187 4.320 0.001 0.000 0.209 85 K C 2.026 178.351 176.600 -0.458 0.000 1.048 85 K CA 1.528 57.484 56.287 -0.552 0.000 0.927 85 K CB -0.162 31.622 32.500 -1.192 0.000 0.712 85 K HN 0.256 nan 8.250 nan 0.000 0.441 86 M N 0.325 119.758 119.600 -0.278 0.000 2.149 86 M HA -0.148 4.333 4.480 0.001 0.000 0.261 86 M C 2.116 178.395 176.300 -0.035 0.000 1.064 86 M CA 1.689 56.965 55.300 -0.040 0.000 1.102 86 M CB -0.666 31.899 32.600 -0.057 0.000 1.369 86 M HN 0.260 nan 8.290 nan 0.000 0.408 87 M N -0.598 118.977 119.600 -0.043 0.000 2.394 87 M HA -0.093 4.388 4.480 0.001 0.000 0.264 87 M C 1.655 177.934 176.300 -0.035 0.000 1.073 87 M CA 1.319 56.605 55.300 -0.023 0.000 1.111 87 M CB -0.373 32.218 32.600 -0.014 0.000 1.401 87 M HN 0.324 nan 8.290 nan 0.000 0.448 88 S N -1.673 113.988 115.700 -0.065 0.000 2.572 88 S HA 0.109 4.580 4.470 0.001 0.000 0.228 88 S C 0.131 174.710 174.600 -0.035 0.000 0.963 88 S CA -0.611 57.557 58.200 -0.054 0.000 0.939 88 S CB -0.057 63.098 63.200 -0.075 0.000 0.804 88 S HN 0.231 nan 8.310 nan 0.000 0.480 89 D N 2.527 122.920 120.400 -0.011 0.000 2.274 89 D HA 0.331 4.972 4.640 0.001 0.000 0.239 89 D C -2.012 174.309 176.300 0.035 0.000 1.104 89 D CA -2.024 52.003 54.000 0.044 0.000 0.840 89 D CB 2.105 42.994 40.800 0.149 0.000 1.100 89 D HN 0.011 nan 8.370 nan 0.000 0.477 90 P HA 0.021 nan 4.420 nan 0.000 0.223 90 P C 1.163 178.485 177.300 0.036 0.000 1.151 90 P CA 0.600 63.716 63.100 0.026 0.000 0.787 90 P CB 0.408 32.123 31.700 0.023 0.000 0.788 91 R N -1.114 119.411 120.500 0.043 0.000 2.120 91 R HA 0.017 4.358 4.340 0.001 0.000 0.234 91 R C 1.701 178.027 176.300 0.045 0.000 1.123 91 R CA 1.098 57.222 56.100 0.041 0.000 0.975 91 R CB -0.388 29.923 30.300 0.017 0.000 0.866 91 R HN 0.163 nan 8.270 nan 0.000 0.446 92 M N -0.092 119.526 119.600 0.030 0.000 2.428 92 M HA 0.067 4.548 4.480 0.001 0.000 0.239 92 M C 1.264 177.576 176.300 0.019 0.000 1.121 92 M CA 0.674 55.987 55.300 0.021 0.000 1.019 92 M CB 0.342 32.933 32.600 -0.014 0.000 1.485 92 M HN -0.096 nan 8.290 nan 0.000 0.484 93 K N 0.722 121.131 120.400 0.016 0.000 2.062 93 K HA -0.065 4.256 4.320 0.001 0.000 0.205 93 K C 1.471 178.064 176.600 -0.011 0.000 1.051 93 K CA 1.111 57.398 56.287 0.000 0.000 0.941 93 K CB 0.087 32.587 32.500 -0.000 0.000 0.719 93 K HN 0.474 nan 8.250 nan 0.000 0.440 94 E N -0.012 120.196 120.200 0.013 0.000 2.007 94 E HA -0.040 4.311 4.350 0.001 0.000 0.204 94 E C 0.297 176.868 176.600 -0.048 0.000 0.933 94 E CA 0.375 56.772 56.400 -0.006 0.000 0.924 94 E CB -0.179 29.573 29.700 0.087 0.000 0.868 94 E HN 0.030 nan 8.360 nan 0.000 0.535 95 F N 0.410 120.343 119.950 -0.027 0.000 2.677 95 F HA 0.157 4.685 4.527 0.002 0.000 0.358 95 F C 0.955 176.734 175.800 -0.034 0.000 1.266 95 F CA 0.436 58.417 58.000 -0.031 0.000 1.262 95 F CB 0.264 39.244 39.000 -0.033 0.000 1.684 95 F HN 0.258 nan 8.300 nan 0.000 0.671 96 G N 0.098 108.919 108.800 0.035 0.000 3.732 96 G HA2 -0.051 3.910 3.960 0.001 0.000 0.165 96 G HA3 -0.051 3.910 3.960 0.001 0.000 0.165 96 G C 0.934 175.812 174.900 -0.037 0.000 1.337 96 G CA -0.276 44.835 45.100 0.019 0.000 0.830 96 G HN 0.353 nan 8.290 nan 0.000 0.771 97 E N 1.216 121.375 120.200 -0.068 0.000 2.481 97 E HA 0.052 4.403 4.350 0.001 0.000 0.195 97 E C 1.199 177.726 176.600 -0.122 0.000 1.047 97 E CA 0.615 56.961 56.400 -0.091 0.000 0.867 97 E CB 0.233 29.885 29.700 -0.080 0.000 0.858 97 E HN 0.425 nan 8.360 nan 0.000 0.513 98 S N 0.484 116.101 115.700 -0.138 0.000 2.945 98 S HA 0.247 4.718 4.470 0.001 0.000 0.227 98 S C 0.375 174.913 174.600 -0.104 0.000 1.353 98 S CA -0.453 57.665 58.200 -0.137 0.000 1.236 98 S CB -0.430 62.653 63.200 -0.194 0.000 1.069 98 S HN 0.065 nan 8.310 nan 0.000 0.509 99 M N 2.950 122.449 119.600 -0.170 0.000 2.356 99 M HA 0.149 4.630 4.480 0.001 0.000 0.348 99 M C -1.867 174.319 176.300 -0.190 0.000 1.595 99 M CA -1.287 53.835 55.300 -0.297 0.000 1.095 99 M CB 0.266 32.450 32.600 -0.693 0.000 1.963 99 M HN 0.185 nan 8.290 nan 0.000 0.459 100 P HA 0.108 nan 4.420 nan 0.000 0.258 100 P C -1.235 176.268 177.300 0.339 0.000 1.559 100 P CA 0.336 63.557 63.100 0.201 0.000 0.855 100 P CB -0.612 31.277 31.700 0.316 0.000 1.594 101 F N -3.823 116.220 119.950 0.154 0.000 2.741 101 F HA 0.549 5.077 4.527 0.002 0.000 0.313 101 F C -1.197 174.661 175.800 0.097 0.000 1.153 101 F CA -1.765 56.311 58.000 0.127 0.000 0.931 101 F CB 0.655 39.747 39.000 0.154 0.000 1.335 101 F HN -0.423 nan 8.300 nan 0.000 0.460 102 D N 1.180 121.757 120.400 0.296 0.000 2.374 102 D HA 0.279 4.919 4.640 0.001 0.000 0.240 102 D C 1.320 177.793 176.300 0.289 0.000 1.229 102 D CA 0.439 54.543 54.000 0.174 0.000 0.895 102 D CB 1.346 42.232 40.800 0.144 0.000 1.046 102 D HN 0.868 nan 8.370 nan 0.000 0.498 103 G N 3.796 112.672 108.800 0.127 0.000 2.485 103 G HA2 -0.289 3.672 3.960 0.001 0.000 0.221 103 G HA3 -0.289 3.672 3.960 0.001 0.000 0.221 103 G C 1.458 176.482 174.900 0.207 0.000 1.115 103 G CA 0.531 45.763 45.100 0.220 0.000 0.751 103 G HN 0.470 nan 8.290 nan 0.000 0.567 104 K N -0.320 120.165 120.400 0.141 0.000 2.148 104 K HA 0.030 4.350 4.320 0.001 0.000 0.204 104 K C 2.522 179.202 176.600 0.132 0.000 1.050 104 K CA 0.683 57.039 56.287 0.116 0.000 0.942 104 K CB -0.046 32.503 32.500 0.081 0.000 0.724 104 K HN 0.177 nan 8.250 nan 0.000 0.446 105 R N -0.104 120.489 120.500 0.155 0.000 2.290 105 R HA 0.167 4.508 4.340 0.001 0.000 0.197 105 R C 0.777 177.172 176.300 0.158 0.000 0.913 105 R CA -0.245 55.938 56.100 0.138 0.000 1.040 105 R CB 0.205 30.576 30.300 0.118 0.000 0.992 105 R HN 0.176 nan 8.270 nan 0.000 0.500 106 M N 2.767 122.496 119.600 0.215 0.000 2.251 106 M HA 0.060 4.541 4.480 0.001 0.000 0.343 106 M C -0.187 176.239 176.300 0.210 0.000 1.245 106 M CA 0.807 56.239 55.300 0.219 0.000 1.061 106 M CB 0.386 33.175 32.600 0.316 0.000 1.723 106 M HN 0.070 nan 8.290 nan 0.000 0.449 107 I N 3.296 123.989 120.570 0.205 0.000 2.562 107 I HA 0.671 4.842 4.170 0.001 0.000 0.301 107 I C -1.666 174.597 176.117 0.243 0.000 1.003 107 I CA -0.923 60.496 61.300 0.197 0.000 1.127 107 I CB 1.886 39.977 38.000 0.151 0.000 1.304 107 I HN 0.791 nan 8.210 nan 0.000 0.446 108 Y N 3.266 123.583 120.300 0.028 0.000 2.552 108 Y HA 0.787 5.338 4.550 0.001 0.000 0.337 108 Y C -0.800 175.042 175.900 -0.097 0.000 1.094 108 Y CA -0.419 57.611 58.100 -0.117 0.000 1.028 108 Y CB 2.093 40.474 38.460 -0.132 0.000 1.321 108 Y HN 1.043 nan 8.280 nan 0.000 0.456 109 G N 1.253 109.387 108.800 -1.110 0.000 2.601 109 G HA2 0.496 4.457 3.960 0.001 0.000 0.291 109 G HA3 0.496 4.457 3.960 0.001 0.000 0.291 109 G C -1.477 172.800 174.900 -1.039 0.000 1.456 109 G CA -0.342 44.112 45.100 -1.077 0.000 0.804 109 G HN 1.061 nan 8.290 nan 0.000 0.499 110 G N -0.985 107.303 108.800 -0.853 0.000 2.348 110 G HA2 0.679 4.640 3.960 0.001 0.000 0.312 110 G HA3 0.679 4.640 3.960 0.001 0.000 0.312 110 G C -1.197 173.152 174.900 -0.918 0.000 1.126 110 G CA -0.488 44.311 45.100 -0.503 0.000 0.865 110 G HN 0.434 nan 8.290 nan 0.000 0.474 111 F N -0.252 119.217 119.950 -0.802 0.000 2.578 111 F HA 0.411 4.939 4.527 0.001 0.000 0.311 111 F C 0.084 175.407 175.800 -0.795 0.000 1.094 111 F CA -0.984 56.652 58.000 -0.606 0.000 0.923 111 F CB 2.793 41.569 39.000 -0.374 0.000 1.230 111 F HN 0.416 nan 8.300 nan 0.000 0.450 112 E N 1.105 121.168 120.200 -0.227 0.000 2.227 112 E HA 0.282 4.633 4.350 0.001 0.000 0.282 112 E C -0.376 176.206 176.600 -0.031 0.000 1.015 112 E CA -0.228 56.122 56.400 -0.084 0.000 0.823 112 E CB 1.354 31.091 29.700 0.060 0.000 1.081 112 E HN 0.472 nan 8.360 nan 0.000 0.396 113 S N 3.970 119.665 115.700 -0.008 0.000 2.525 113 S HA 0.075 4.546 4.470 0.001 0.000 0.285 113 S C 1.045 175.643 174.600 -0.004 0.000 1.283 113 S CA -0.065 58.126 58.200 -0.014 0.000 1.072 113 S CB -0.110 63.092 63.200 0.004 0.000 0.867 113 S HN 0.573 nan 8.310 nan 0.000 0.492 114 I N 2.988 123.546 120.570 -0.020 0.000 4.032 114 I HA 0.508 4.679 4.170 0.001 0.000 0.313 114 I C -0.405 175.700 176.117 -0.019 0.000 1.272 114 I CA -0.180 61.113 61.300 -0.013 0.000 1.307 114 I CB 0.362 38.355 38.000 -0.011 0.000 1.155 114 I HN 0.361 nan 8.210 nan 0.000 0.431 115 I N 2.118 122.668 120.570 -0.032 0.000 2.569 115 I HA 0.482 4.653 4.170 0.001 0.000 0.290 115 I C -1.713 174.380 176.117 -0.040 0.000 1.088 115 I CA -0.092 61.189 61.300 -0.032 0.000 1.047 115 I CB 1.852 39.830 38.000 -0.038 0.000 1.237 115 I HN 0.074 nan 8.210 nan 0.000 0.421 116 D N 5.572 125.956 120.400 -0.028 0.000 2.365 116 D HA 0.362 5.003 4.640 0.001 0.000 0.235 116 D C -0.753 175.539 176.300 -0.013 0.000 1.368 116 D CA -0.030 53.955 54.000 -0.026 0.000 1.001 116 D CB 1.489 42.279 40.800 -0.016 0.000 1.364 116 D HN 0.360 nan 8.370 nan 0.000 0.577 117 E N 0.000 120.192 120.200 -0.013 0.000 2.725 117 E HA 0.000 4.351 4.350 0.001 0.000 0.291 117 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 117 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 117 E HN 0.000 nan 8.360 nan 0.000 0.440