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 3kx8_1_G DATA FIRST_RESID 6 DATA SEQUENCE RVGERFTHDF VVPPHKTVRH LYPESPEFAE FPEVFATGFX VGLXEWACVR DATA SEQUENCE AXAPYLEPGE GSLGTAICVT HTAATPPGLT VTVTAELRSV EGRRLSWRVS DATA SEQUENCE AHDGVDEIGS GTHERAVIHL EKFNAKVRQK TP 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.211 176.300 -0.149 0.000 0.893 6 R CA 0.000 56.015 56.100 -0.142 0.000 0.921 6 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 7 V N 2.461 122.288 119.914 -0.146 0.000 2.617 7 V HA 0.434 4.554 4.120 -0.000 0.000 0.304 7 V C 1.966 178.007 176.094 -0.088 0.000 1.040 7 V CA 2.328 64.543 62.300 -0.143 0.000 1.149 7 V CB 0.960 32.708 31.823 -0.126 0.000 0.914 7 V HN 2.286 nan 8.190 nan 0.000 0.487 8 G N 3.410 112.164 108.800 -0.076 0.000 2.194 8 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.236 8 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.236 8 G C 0.227 175.130 174.900 0.005 0.000 0.987 8 G CA 0.210 45.294 45.100 -0.027 0.000 0.635 8 G HN 0.736 nan 8.290 nan 0.000 0.520 9 E N 0.721 120.921 120.200 -0.001 0.000 2.529 9 E HA 0.320 4.670 4.350 -0.000 0.000 0.259 9 E C 0.512 177.188 176.600 0.127 0.000 0.966 9 E CA 0.034 56.468 56.400 0.055 0.000 0.937 9 E CB 0.241 29.962 29.700 0.035 0.000 0.923 9 E HN 0.386 nan 8.360 nan 0.000 0.468 10 R N 3.873 124.462 120.500 0.149 0.000 2.437 10 R HA 0.327 4.667 4.340 -0.000 0.000 0.310 10 R C -1.472 174.972 176.300 0.240 0.000 0.955 10 R CA -0.622 55.581 56.100 0.172 0.000 0.851 10 R CB 0.827 31.183 30.300 0.094 0.000 1.161 10 R HN 0.387 nan 8.270 nan 0.000 0.446 11 F N 1.900 121.913 119.950 0.105 0.000 2.520 11 F HA 0.502 5.028 4.527 -0.000 0.000 0.322 11 F C -0.879 174.939 175.800 0.029 0.000 1.103 11 F CA -0.243 57.792 58.000 0.058 0.000 0.926 11 F CB 2.286 41.311 39.000 0.042 0.000 1.154 11 F HN 0.298 nan 8.300 nan 0.000 0.453 12 T N 3.847 117.761 114.554 -1.066 0.000 2.908 12 T HA 0.400 4.750 4.350 -0.000 0.000 0.290 12 T C -1.999 172.099 174.700 -1.003 0.000 1.034 12 T CA -0.414 61.225 62.100 -0.768 0.000 1.010 12 T CB 1.001 69.656 68.868 -0.354 0.000 1.068 12 T HN 0.623 nan 8.240 nan 0.000 0.481 13 H N 1.550 120.249 119.070 -0.618 0.000 3.149 13 H HA 0.371 4.927 4.556 -0.000 0.000 0.334 13 H C -1.545 173.633 175.328 -0.250 0.000 1.000 13 H CA -0.621 55.155 56.048 -0.454 0.000 1.415 13 H CB 0.782 30.332 29.762 -0.354 0.000 1.819 13 H HN 0.446 nan 8.280 nan 0.000 0.486 14 D N 4.032 124.202 120.400 -0.382 0.000 2.185 14 D HA 0.303 4.943 4.640 -0.000 0.000 0.247 14 D C -0.914 175.234 176.300 -0.253 0.000 1.027 14 D CA -0.209 53.634 54.000 -0.261 0.000 0.861 14 D CB 2.077 42.770 40.800 -0.179 0.000 1.202 14 D HN 0.313 nan 8.370 nan 0.000 0.453 15 F N 1.840 121.582 119.950 -0.346 0.000 2.787 15 F HA 0.193 4.719 4.527 -0.000 0.000 0.340 15 F C -1.218 174.419 175.800 -0.272 0.000 1.232 15 F CA -0.715 57.094 58.000 -0.317 0.000 1.051 15 F CB 1.022 39.828 39.000 -0.324 0.000 1.330 15 F HN 0.024 nan 8.300 nan 0.000 0.522 16 V N 6.388 125.892 119.914 -0.683 0.000 2.521 16 V HA 0.117 4.237 4.120 -0.000 0.000 0.286 16 V C 0.118 175.651 176.094 -0.935 0.000 1.034 16 V CA -0.408 61.525 62.300 -0.611 0.000 1.045 16 V CB 0.887 32.456 31.823 -0.422 0.000 0.974 16 V HN 0.509 nan 8.190 nan 0.000 0.480 17 V N 9.505 129.038 119.914 -0.635 0.000 2.446 17 V HA 0.169 4.289 4.120 -0.000 0.000 0.276 17 V C -1.545 174.280 176.094 -0.448 0.000 1.030 17 V CA -0.932 61.026 62.300 -0.570 0.000 1.033 17 V CB 0.692 32.234 31.823 -0.468 0.000 0.993 17 V HN 0.787 nan 8.190 nan 0.000 0.477 18 P HA 0.350 nan 4.420 nan 0.000 0.281 18 P C -2.376 174.714 177.300 -0.351 0.000 1.264 18 P CA -2.169 60.681 63.100 -0.417 0.000 0.824 18 P CB 0.906 32.254 31.700 -0.586 0.000 1.092 19 P HA -0.175 nan 4.420 nan 0.000 0.217 19 P C 1.159 178.278 177.300 -0.301 0.000 1.148 19 P CA 1.658 64.678 63.100 -0.133 0.000 0.828 19 P CB -0.594 31.087 31.700 -0.031 0.000 0.783 20 H N -2.065 116.737 119.070 -0.446 0.000 2.555 20 H HA 0.244 4.800 4.556 -0.000 0.000 0.283 20 H C 0.363 175.365 175.328 -0.543 0.000 1.037 20 H CA 0.234 55.751 56.048 -0.885 0.000 1.169 20 H CB -0.128 29.323 29.762 -0.519 0.000 1.375 20 H HN 0.018 nan 8.280 nan 0.000 0.582 21 K N 1.941 122.061 120.400 -0.467 0.000 2.618 21 K HA 0.117 4.437 4.320 -0.000 0.000 0.207 21 K C 0.518 177.230 176.600 0.187 0.000 1.058 21 K CA 0.045 56.072 56.287 -0.432 0.000 1.086 21 K CB 1.002 33.333 32.500 -0.281 0.000 0.827 21 K HN 0.464 nan 8.250 nan 0.000 0.481 22 T N -3.267 111.456 114.554 0.281 0.000 2.824 22 T HA 0.212 4.562 4.350 -0.000 0.000 0.277 22 T C 1.738 176.654 174.700 0.360 0.000 0.975 22 T CA -0.709 61.604 62.100 0.356 0.000 0.966 22 T CB 1.182 70.247 68.868 0.328 0.000 1.054 22 T HN -0.193 nan 8.240 nan 0.000 0.533 23 V N 1.919 121.930 119.914 0.162 0.000 2.287 23 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 23 V C 2.984 178.997 176.094 -0.135 0.000 1.053 23 V CA 2.454 64.683 62.300 -0.117 0.000 1.027 23 V CB -1.218 30.451 31.823 -0.256 0.000 0.646 23 V HN 0.948 nan 8.190 nan 0.000 0.447 24 R N -0.178 120.331 120.500 0.016 0.000 2.193 24 R HA -0.170 4.170 4.340 -0.000 0.000 0.229 24 R C 1.882 178.154 176.300 -0.048 0.000 1.110 24 R CA 2.017 58.115 56.100 -0.005 0.000 0.988 24 R CB -0.699 29.576 30.300 -0.040 0.000 0.871 24 R HN 0.577 nan 8.270 nan 0.000 0.458 25 H N -0.207 118.969 119.070 0.176 0.000 2.544 25 H HA 0.077 4.633 4.556 -0.000 0.000 0.269 25 H C 1.600 177.076 175.328 0.246 0.000 0.970 25 H CA 0.582 56.769 56.048 0.231 0.000 1.219 25 H CB 0.291 30.219 29.762 0.276 0.000 1.421 25 H HN 0.046 nan 8.280 nan 0.000 0.555 26 L N -0.398 120.960 121.223 0.226 0.000 2.027 26 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 26 L C -0.128 176.593 176.870 -0.248 0.000 1.074 26 L CA 1.686 56.415 54.840 -0.185 0.000 0.745 26 L CB -0.003 41.787 42.059 -0.448 0.000 0.898 26 L HN 0.182 nan 8.230 nan 0.000 0.433 27 Y N -0.862 119.454 120.300 0.027 0.000 2.863 27 Y HA 0.315 4.865 4.550 -0.001 0.000 0.348 27 Y C -1.735 174.227 175.900 0.104 0.000 1.028 27 Y CA -2.007 56.154 58.100 0.101 0.000 1.213 27 Y CB 0.568 39.147 38.460 0.198 0.000 1.120 27 Y HN 0.102 nan 8.280 nan 0.000 0.598 28 P HA -0.200 nan 4.420 nan 0.000 0.219 28 P C 1.087 178.449 177.300 0.104 0.000 1.146 28 P CA 1.357 64.508 63.100 0.086 0.000 0.808 28 P CB 0.356 32.089 31.700 0.054 0.000 0.779 29 E N -0.431 119.851 120.200 0.137 0.000 2.485 29 E HA -0.005 4.344 4.350 -0.000 0.000 0.194 29 E C 0.060 176.719 176.600 0.099 0.000 1.098 29 E CA 0.283 56.751 56.400 0.113 0.000 0.878 29 E CB -0.540 29.230 29.700 0.117 0.000 0.939 29 E HN 0.051 nan 8.360 nan 0.000 0.503 30 S N 1.667 117.441 115.700 0.122 0.000 2.461 30 S HA 0.352 4.822 4.470 -0.000 0.000 0.322 30 S C -2.000 172.612 174.600 0.020 0.000 1.063 30 S CA -1.675 56.540 58.200 0.025 0.000 1.120 30 S CB 1.506 64.703 63.200 -0.005 0.000 0.968 30 S HN -0.191 nan 8.310 nan 0.000 0.467 31 P HA 0.004 nan 4.420 nan 0.000 0.221 31 P C 0.631 177.938 177.300 0.012 0.000 1.150 31 P CA 0.822 63.927 63.100 0.009 0.000 0.800 31 P CB 0.195 31.891 31.700 -0.007 0.000 0.787 32 E N -1.585 118.568 120.200 -0.078 0.000 2.274 32 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 32 E C 1.379 178.022 176.600 0.072 0.000 0.996 32 E CA 0.829 57.184 56.400 -0.074 0.000 0.840 32 E CB -0.700 28.865 29.700 -0.226 0.000 0.772 32 E HN 0.372 nan 8.360 nan 0.000 0.491 33 F N -0.414 119.553 119.950 0.030 0.000 2.698 33 F HA 0.227 4.753 4.527 -0.000 0.000 0.295 33 F C 2.127 178.002 175.800 0.125 0.000 1.124 33 F CA -0.158 57.818 58.000 -0.039 0.000 1.426 33 F CB 0.257 39.141 39.000 -0.194 0.000 1.120 33 F HN 0.045 nan 8.300 nan 0.000 0.583 34 A N 0.672 123.656 122.820 0.273 0.000 2.024 34 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 34 A C 1.719 179.411 177.584 0.181 0.000 1.164 34 A CA 2.161 54.303 52.037 0.175 0.000 0.643 34 A CB -0.900 18.165 19.000 0.108 0.000 0.806 34 A HN 0.411 nan 8.150 nan 0.000 0.451 35 E N -1.459 118.885 120.200 0.239 0.000 2.651 35 E HA 0.503 4.852 4.350 -0.000 0.000 0.208 35 E C -0.044 176.680 176.600 0.207 0.000 0.997 35 E CA -0.830 55.676 56.400 0.177 0.000 1.020 35 E CB -0.461 29.302 29.700 0.106 0.000 1.052 35 E HN 0.427 nan 8.360 nan 0.000 0.465 36 F N 1.119 121.129 119.950 0.100 0.000 2.496 36 F HA 0.379 4.906 4.527 -0.000 0.000 0.344 36 F C -1.551 174.284 175.800 0.059 0.000 1.155 36 F CA -1.946 56.105 58.000 0.085 0.000 1.302 36 F CB 0.743 39.798 39.000 0.092 0.000 1.159 36 F HN -0.004 nan 8.300 nan 0.000 0.595 37 P HA -0.071 nan 4.420 nan 0.000 0.266 37 P C -0.621 176.770 177.300 0.151 0.000 1.186 37 P CA 0.224 63.383 63.100 0.099 0.000 0.767 37 P CB 0.366 32.099 31.700 0.055 0.000 0.820 38 E N 1.839 122.111 120.200 0.121 0.000 1.972 38 E HA 0.150 4.500 4.350 -0.000 0.000 0.292 38 E C -0.073 176.606 176.600 0.132 0.000 1.193 38 E CA 0.041 56.523 56.400 0.138 0.000 1.228 38 E CB -0.243 29.527 29.700 0.116 0.000 1.167 38 E HN 0.217 nan 8.360 nan 0.000 0.479 39 V N -1.282 118.728 119.914 0.161 0.000 2.914 39 V HA 0.470 4.590 4.120 -0.000 0.000 0.314 39 V C -0.022 176.229 176.094 0.262 0.000 1.084 39 V CA -1.365 61.040 62.300 0.175 0.000 0.963 39 V CB 1.690 33.587 31.823 0.124 0.000 1.025 39 V HN 0.309 nan 8.190 nan 0.000 0.432 40 F N 2.861 122.881 119.950 0.117 0.000 2.571 40 F HA 0.477 5.004 4.527 -0.000 0.000 0.390 40 F C 1.090 177.040 175.800 0.251 0.000 1.043 40 F CA 0.199 58.306 58.000 0.177 0.000 1.164 40 F CB 0.159 39.262 39.000 0.171 0.000 1.049 40 F HN 0.994 nan 8.300 nan 0.000 0.552 41 A N 5.195 128.016 122.820 0.001 0.000 2.425 41 A HA 0.160 4.480 4.320 -0.000 0.000 0.249 41 A C 1.257 178.698 177.584 -0.239 0.000 1.084 41 A CA 0.022 52.003 52.037 -0.093 0.000 0.781 41 A CB 0.433 19.366 19.000 -0.110 0.000 1.019 41 A HN 0.928 nan 8.150 nan 0.000 0.490 42 T N 2.597 117.125 114.554 -0.043 0.000 2.699 42 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 42 T C 2.012 176.580 174.700 -0.220 0.000 1.036 42 T CA 2.225 64.297 62.100 -0.046 0.000 1.147 42 T CB -0.392 68.545 68.868 0.115 0.000 0.862 42 T HN 0.925 nan 8.240 nan 0.000 0.446 43 G N 0.383 109.025 108.800 -0.263 0.000 2.422 43 G HA2 0.031 3.990 3.960 -0.000 0.000 0.218 43 G HA3 0.031 3.990 3.960 -0.000 0.000 0.218 43 G C 0.454 175.139 174.900 -0.357 0.000 1.140 43 G CA 0.133 45.050 45.100 -0.305 0.000 0.775 43 G HN 0.314 nan 8.290 nan 0.000 0.545 47 G N 0.689 109.454 108.800 -0.060 0.000 2.418 47 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 47 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 47 G C 0.686 175.636 174.900 0.083 0.000 1.158 47 G CA 1.382 46.480 45.100 -0.003 0.000 0.771 47 G HN 0.278 nan 8.290 nan 0.000 0.545 51 W N 3.041 124.237 121.300 -0.174 0.000 2.358 51 W HA 0.042 4.702 4.660 -0.000 0.000 0.303 51 W C 2.198 178.506 176.519 -0.352 0.000 1.208 51 W CA 2.365 59.607 57.345 -0.172 0.000 1.274 51 W CB -0.667 28.773 29.460 -0.032 0.000 1.138 51 W HN 0.157 nan 8.180 nan 0.000 0.515 52 A N -0.171 122.464 122.820 -0.309 0.000 1.883 52 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 52 A C 2.199 179.589 177.584 -0.323 0.000 1.186 52 A CA 2.334 54.143 52.037 -0.379 0.000 0.624 52 A CB -1.475 17.440 19.000 -0.142 0.000 0.822 52 A HN 0.327 nan 8.150 nan 0.000 0.444 53 C N -1.397 117.629 119.300 -0.456 0.000 2.429 53 C HA -0.042 4.418 4.460 -0.000 0.000 0.277 53 C C 2.729 177.400 174.990 -0.531 0.000 1.262 53 C CA 0.916 59.394 59.018 -0.900 0.000 1.733 53 C CB -1.310 25.763 27.740 -1.112 0.000 2.010 53 C HN 0.456 nan 8.230 nan 0.000 0.483 54 V N 0.908 120.671 119.914 -0.251 0.000 2.343 54 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 54 V C 2.620 178.638 176.094 -0.127 0.000 1.051 54 V CA 1.858 64.096 62.300 -0.103 0.000 1.036 54 V CB -0.613 31.209 31.823 -0.003 0.000 0.654 54 V HN 0.520 nan 8.190 nan 0.000 0.451 55 R N 0.041 120.405 120.500 -0.227 0.000 2.075 55 R HA 0.058 4.398 4.340 -0.000 0.000 0.232 55 R C 1.422 177.415 176.300 -0.512 0.000 1.126 55 R CA 0.950 56.834 56.100 -0.360 0.000 0.963 55 R CB -0.417 29.576 30.300 -0.512 0.000 0.858 55 R HN 0.527 nan 8.270 nan 0.000 0.435 59 P HA -0.060 nan 4.420 nan 0.000 0.222 59 P C 0.601 177.646 177.300 -0.426 0.000 1.147 59 P CA 1.219 64.099 63.100 -0.367 0.000 0.790 59 P CB -0.213 31.101 31.700 -0.643 0.000 0.780 60 Y N -1.856 118.443 120.300 -0.001 0.000 2.458 60 Y HA 0.227 4.776 4.550 -0.000 0.000 0.256 60 Y C 1.114 177.016 175.900 0.002 0.000 1.159 60 Y CA -0.439 57.663 58.100 0.004 0.000 1.261 60 Y CB -0.286 38.181 38.460 0.012 0.000 1.119 60 Y HN -0.149 nan 8.280 nan 0.000 0.524 61 L N 1.177 122.457 121.223 0.095 0.000 2.350 61 L HA 0.206 4.545 4.340 -0.000 0.000 0.275 61 L C 0.339 177.218 176.870 0.015 0.000 1.099 61 L CA -0.608 54.263 54.840 0.051 0.000 0.808 61 L CB 0.744 42.821 42.059 0.029 0.000 1.149 61 L HN 0.079 nan 8.230 nan 0.000 0.442 62 E N 2.492 122.698 120.200 0.011 0.000 2.349 62 E HA 0.274 4.623 4.350 -0.000 0.000 0.262 62 E C -2.223 174.362 176.600 -0.026 0.000 1.088 62 E CA -1.955 54.442 56.400 -0.004 0.000 0.899 62 E CB 0.396 30.099 29.700 0.005 0.000 1.044 62 E HN 0.269 nan 8.360 nan 0.000 0.420 63 P HA 0.056 nan 4.420 nan 0.000 0.264 63 P C 0.528 177.782 177.300 -0.077 0.000 1.193 63 P CA 0.864 63.939 63.100 -0.043 0.000 0.763 63 P CB 0.386 32.068 31.700 -0.030 0.000 0.810 64 G N 1.449 110.189 108.800 -0.099 0.000 2.157 64 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.248 64 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.248 64 G C -0.068 174.685 174.900 -0.245 0.000 0.979 64 G CA -0.280 44.709 45.100 -0.186 0.000 0.650 64 G HN 0.557 nan 8.290 nan 0.000 0.529 65 E N -0.339 119.781 120.200 -0.133 0.000 2.212 65 E HA 0.644 4.993 4.350 -0.000 0.000 0.270 65 E C 0.604 177.170 176.600 -0.056 0.000 0.956 65 E CA -0.217 56.129 56.400 -0.090 0.000 0.825 65 E CB 1.882 31.557 29.700 -0.041 0.000 1.167 65 E HN 0.435 nan 8.360 nan 0.000 0.400 66 G N 0.321 109.091 108.800 -0.049 0.000 3.021 66 G HA2 0.599 4.559 3.960 -0.000 0.000 0.290 66 G HA3 0.599 4.559 3.960 -0.000 0.000 0.290 66 G C -1.141 173.726 174.900 -0.056 0.000 1.291 66 G CA -0.486 44.585 45.100 -0.048 0.000 0.834 66 G HN 0.504 nan 8.290 nan 0.000 0.564 67 S N -1.451 114.205 115.700 -0.073 0.000 2.579 67 S HA 0.803 5.272 4.470 -0.000 0.000 0.272 67 S C -1.353 173.175 174.600 -0.119 0.000 1.141 67 S CA -0.744 57.410 58.200 -0.076 0.000 0.843 67 S CB 1.767 64.962 63.200 -0.009 0.000 1.122 67 S HN 0.652 nan 8.310 nan 0.000 0.468 68 L N 1.158 122.304 121.223 -0.129 0.000 2.370 68 L HA 0.709 5.049 4.340 -0.000 0.000 0.266 68 L C 0.662 177.507 176.870 -0.042 0.000 1.002 68 L CA -1.031 53.739 54.840 -0.117 0.000 0.818 68 L CB 2.184 44.112 42.059 -0.219 0.000 1.325 68 L HN 1.048 nan 8.230 nan 0.000 0.418 69 G N -0.339 108.478 108.800 0.029 0.000 2.361 69 G HA2 0.344 4.303 3.960 -0.000 0.000 0.260 69 G HA3 0.344 4.303 3.960 -0.000 0.000 0.260 69 G C 0.690 175.616 174.900 0.043 0.000 1.261 69 G CA 0.227 45.391 45.100 0.106 0.000 0.897 69 G HN 0.768 nan 8.290 nan 0.000 0.499 70 T N -1.359 113.191 114.554 -0.008 0.000 2.985 70 T HA 0.608 4.958 4.350 -0.000 0.000 0.254 70 T C 0.630 175.347 174.700 0.027 0.000 1.021 70 T CA 0.620 62.722 62.100 0.005 0.000 0.957 70 T CB 0.515 69.373 68.868 -0.017 0.000 1.047 70 T HN 1.450 nan 8.240 nan 0.000 0.511 71 A N 0.339 123.187 122.820 0.046 0.000 2.594 71 A HA 0.754 5.074 4.320 -0.000 0.000 0.296 71 A C -2.129 175.572 177.584 0.196 0.000 1.056 71 A CA -0.829 51.260 52.037 0.086 0.000 0.693 71 A CB 1.215 20.244 19.000 0.049 0.000 1.278 71 A HN 0.400 nan 8.150 nan 0.000 0.408 72 I N 0.381 121.048 120.570 0.162 0.000 2.656 72 I HA 0.720 4.890 4.170 -0.000 0.000 0.292 72 I C -1.297 174.877 176.117 0.094 0.000 1.144 72 I CA -0.109 61.292 61.300 0.169 0.000 1.038 72 I CB 2.066 40.133 38.000 0.111 0.000 1.244 72 I HN 1.051 nan 8.210 nan 0.000 0.420 73 C N 8.404 127.756 119.300 0.087 0.000 3.027 73 C HA 0.809 5.269 4.460 -0.000 0.000 0.350 73 C C -1.380 173.644 174.990 0.057 0.000 1.042 73 C CA -0.203 58.853 59.018 0.063 0.000 1.350 73 C CB -0.349 27.428 27.740 0.062 0.000 1.809 73 C HN 0.746 nan 8.230 nan 0.000 0.513 74 V N 3.315 123.255 119.914 0.042 0.000 3.012 74 V HA 0.885 5.004 4.120 -0.000 0.000 0.307 74 V C 0.013 176.132 176.094 0.042 0.000 1.166 74 V CA -0.230 62.091 62.300 0.035 0.000 0.974 74 V CB 1.465 33.292 31.823 0.005 0.000 1.040 74 V HN 0.807 nan 8.190 nan 0.000 0.428 75 T N -0.098 114.488 114.554 0.054 0.000 2.849 75 T HA 0.551 4.901 4.350 -0.000 0.000 0.284 75 T C -0.331 174.439 174.700 0.117 0.000 1.004 75 T CA -0.142 62.007 62.100 0.082 0.000 1.021 75 T CB 0.884 69.799 68.868 0.079 0.000 1.013 75 T HN 1.135 nan 8.240 nan 0.000 0.527 76 H N 0.496 119.588 119.070 0.035 0.000 3.036 76 H HA 0.367 4.923 4.556 -0.000 0.000 0.295 76 H C 0.713 176.067 175.328 0.042 0.000 1.124 76 H CA -0.564 55.507 56.048 0.039 0.000 1.507 76 H CB 0.924 30.701 29.762 0.025 0.000 1.591 76 H HN 0.934 nan 8.280 nan 0.000 0.510 77 T N 0.864 115.556 114.554 0.230 0.000 2.990 77 T HA 0.478 4.828 4.350 -0.000 0.000 0.250 77 T C 0.624 175.369 174.700 0.076 0.000 1.041 77 T CA 0.231 62.400 62.100 0.114 0.000 1.010 77 T CB 0.700 69.626 68.868 0.096 0.000 1.003 77 T HN 0.388 nan 8.240 nan 0.000 0.499 78 A N 0.573 123.453 122.820 0.101 0.000 2.498 78 A HA 0.907 5.226 4.320 -0.000 0.000 0.298 78 A C -0.559 177.051 177.584 0.043 0.000 1.075 78 A CA -0.732 51.335 52.037 0.051 0.000 0.714 78 A CB 1.331 20.355 19.000 0.040 0.000 1.299 78 A HN 0.670 nan 8.150 nan 0.000 0.407 79 A N 0.430 123.257 122.820 0.011 0.000 2.304 79 A HA 0.747 5.067 4.320 -0.000 0.000 0.301 79 A C -0.048 177.575 177.584 0.065 0.000 1.132 79 A CA -0.269 51.780 52.037 0.020 0.000 0.819 79 A CB 0.376 19.376 19.000 -0.001 0.000 1.094 79 A HN 0.870 nan 8.150 nan 0.000 0.492 80 T N 4.674 119.302 114.554 0.124 0.000 2.864 80 T HA 0.541 4.891 4.350 -0.000 0.000 0.299 80 T C -2.801 171.952 174.700 0.089 0.000 1.011 80 T CA -0.883 61.276 62.100 0.099 0.000 0.975 80 T CB 1.342 70.287 68.868 0.128 0.000 0.962 80 T HN 0.518 nan 8.240 nan 0.000 0.448 81 P HA 0.328 nan 4.420 nan 0.000 0.274 81 P C -2.714 174.568 177.300 -0.030 0.000 1.237 81 P CA -1.831 61.280 63.100 0.017 0.000 0.793 81 P CB -0.473 31.227 31.700 0.000 0.000 0.977 82 P HA 0.089 nan 4.420 nan 0.000 0.268 82 P C 1.055 178.287 177.300 -0.114 0.000 1.208 82 P CA 1.149 64.188 63.100 -0.101 0.000 0.777 82 P CB -0.052 31.601 31.700 -0.078 0.000 0.875 83 G N 0.518 109.219 108.800 -0.165 0.000 2.234 83 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.235 83 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.235 83 G C -0.057 174.754 174.900 -0.149 0.000 0.997 83 G CA -0.361 44.651 45.100 -0.146 0.000 0.623 83 G HN 0.453 nan 8.290 nan 0.000 0.514 84 L N 1.649 122.779 121.223 -0.155 0.000 2.399 84 L HA 0.507 4.847 4.340 -0.000 0.000 0.266 84 L C 0.505 177.258 176.870 -0.194 0.000 1.114 84 L CA -0.343 54.410 54.840 -0.146 0.000 0.804 84 L CB 1.292 43.279 42.059 -0.119 0.000 1.146 84 L HN 0.102 nan 8.230 nan 0.000 0.451 85 T N 1.988 116.449 114.554 -0.157 0.000 2.728 85 T HA 0.277 4.627 4.350 -0.000 0.000 0.296 85 T C -0.047 174.581 174.700 -0.120 0.000 0.940 85 T CA -0.399 61.605 62.100 -0.161 0.000 1.013 85 T CB 1.028 69.823 68.868 -0.122 0.000 0.912 85 T HN 0.174 nan 8.240 nan 0.000 0.484 86 V N 4.827 124.662 119.914 -0.132 0.000 2.406 86 V HA 0.256 4.376 4.120 -0.000 0.000 0.272 86 V C 0.669 176.745 176.094 -0.031 0.000 1.043 86 V CA -0.471 61.789 62.300 -0.066 0.000 0.915 86 V CB 1.087 32.854 31.823 -0.093 0.000 0.988 86 V HN 0.908 nan 8.190 nan 0.000 0.466 87 T N 5.331 119.890 114.554 0.009 0.000 2.743 87 T HA 0.431 4.780 4.350 -0.000 0.000 0.292 87 T C -0.117 174.594 174.700 0.019 0.000 0.972 87 T CA -0.238 61.855 62.100 -0.012 0.000 0.967 87 T CB 1.149 70.012 68.868 -0.008 0.000 0.926 87 T HN 0.346 nan 8.240 nan 0.000 0.459 88 V N 4.462 124.380 119.914 0.005 0.000 2.439 88 V HA 0.389 4.509 4.120 -0.000 0.000 0.282 88 V C 0.533 176.617 176.094 -0.017 0.000 1.039 88 V CA -0.615 61.705 62.300 0.032 0.000 0.913 88 V CB 1.547 33.419 31.823 0.082 0.000 0.983 88 V HN 0.899 nan 8.190 nan 0.000 0.460 89 T N 4.466 119.022 114.554 0.002 0.000 2.771 89 T HA 0.676 5.026 4.350 -0.000 0.000 0.281 89 T C -0.017 174.723 174.700 0.067 0.000 0.982 89 T CA -0.278 61.823 62.100 0.001 0.000 0.978 89 T CB 1.432 70.305 68.868 0.009 0.000 0.930 89 T HN 0.886 nan 8.240 nan 0.000 0.447 90 A N 3.145 126.034 122.820 0.114 0.000 2.287 90 A HA 0.653 4.973 4.320 -0.000 0.000 0.317 90 A C -0.220 177.587 177.584 0.372 0.000 1.220 90 A CA -0.726 51.445 52.037 0.223 0.000 0.835 90 A CB 0.750 19.801 19.000 0.084 0.000 1.180 90 A HN 0.808 nan 8.150 nan 0.000 0.500 91 E N 3.061 123.495 120.200 0.390 0.000 2.165 91 E HA 0.411 4.761 4.350 -0.000 0.000 0.266 91 E C -1.344 175.390 176.600 0.223 0.000 0.889 91 E CA -0.777 55.796 56.400 0.289 0.000 0.756 91 E CB 1.183 30.971 29.700 0.146 0.000 1.131 91 E HN 0.632 nan 8.360 nan 0.000 0.411 92 L N 5.069 126.288 121.223 -0.007 0.000 2.513 92 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 92 L C 0.957 177.657 176.870 -0.284 0.000 1.187 92 L CA 0.837 55.377 54.840 -0.500 0.000 0.895 92 L CB 0.385 42.067 42.059 -0.628 0.000 1.147 92 L HN 0.672 nan 8.230 nan 0.000 0.483 93 R N 1.880 122.189 120.500 -0.318 0.000 2.195 93 R HA 0.246 4.586 4.340 -0.000 0.000 0.197 93 R C -0.191 175.993 176.300 -0.194 0.000 0.990 93 R CA 0.741 56.732 56.100 -0.181 0.000 1.048 93 R CB 0.315 30.544 30.300 -0.118 0.000 0.997 93 R HN 0.774 nan 8.270 nan 0.000 0.502 94 S N -0.655 114.882 115.700 -0.272 0.000 2.556 94 S HA 0.386 4.856 4.470 -0.000 0.000 0.280 94 S C -1.191 173.258 174.600 -0.253 0.000 1.141 94 S CA -0.936 57.137 58.200 -0.213 0.000 0.883 94 S CB 1.960 65.070 63.200 -0.149 0.000 1.103 94 S HN -0.138 nan 8.310 nan 0.000 0.453 95 V N 2.070 121.868 119.914 -0.192 0.000 2.588 95 V HA 0.724 4.844 4.120 -0.000 0.000 0.304 95 V C -0.386 175.641 176.094 -0.111 0.000 1.042 95 V CA -0.394 61.806 62.300 -0.168 0.000 0.877 95 V CB 1.681 33.400 31.823 -0.173 0.000 0.996 95 V HN 1.040 nan 8.190 nan 0.000 0.425 96 E N 2.738 122.883 120.200 -0.091 0.000 3.428 96 E HA 0.490 4.840 4.350 -0.000 0.000 0.286 96 E C 0.522 177.093 176.600 -0.047 0.000 1.204 96 E CA 0.578 56.939 56.400 -0.064 0.000 1.015 96 E CB 0.827 30.489 29.700 -0.064 0.000 1.370 96 E HN 1.073 nan 8.360 nan 0.000 0.391 97 G N 0.924 109.699 108.800 -0.041 0.000 2.543 97 G HA2 -0.504 3.456 3.960 -0.000 0.000 0.286 97 G HA3 -0.504 3.456 3.960 -0.000 0.000 0.286 97 G C 1.086 175.972 174.900 -0.023 0.000 1.153 97 G CA 0.570 45.654 45.100 -0.026 0.000 0.968 97 G HN 0.563 nan 8.290 nan 0.000 0.544 98 R N 0.657 121.148 120.500 -0.015 0.000 2.235 98 R HA 0.309 4.649 4.340 -0.000 0.000 0.213 98 R C 1.681 177.969 176.300 -0.019 0.000 1.059 98 R CA 2.051 58.145 56.100 -0.009 0.000 0.997 98 R CB -0.346 29.953 30.300 -0.001 0.000 0.884 98 R HN 0.792 nan 8.270 nan 0.000 0.462 99 R N 0.923 121.402 120.500 -0.034 0.000 2.202 99 R HA 0.358 4.698 4.340 -0.000 0.000 0.334 99 R C -1.367 174.885 176.300 -0.079 0.000 1.036 99 R CA -0.432 55.641 56.100 -0.045 0.000 0.878 99 R CB 0.323 30.597 30.300 -0.044 0.000 1.067 99 R HN 0.230 nan 8.270 nan 0.000 0.457 100 L N 2.748 123.927 121.223 -0.074 0.000 2.307 100 L HA 0.351 4.691 4.340 -0.000 0.000 0.284 100 L C -0.293 176.440 176.870 -0.229 0.000 1.023 100 L CA -0.032 54.697 54.840 -0.184 0.000 0.810 100 L CB 2.127 44.129 42.059 -0.094 0.000 1.231 100 L HN 0.531 nan 8.230 nan 0.000 0.423 101 S N 1.750 117.215 115.700 -0.392 0.000 2.454 101 S HA 0.677 5.147 4.470 -0.000 0.000 0.306 101 S C -1.390 172.941 174.600 -0.447 0.000 1.100 101 S CA -0.605 57.440 58.200 -0.259 0.000 1.087 101 S CB 0.770 63.881 63.200 -0.149 0.000 1.019 101 S HN 0.379 nan 8.310 nan 0.000 0.480 102 W N 1.460 122.759 121.300 -0.002 0.000 2.844 102 W HA 0.571 5.231 4.660 -0.000 0.000 0.340 102 W C 0.178 176.730 176.519 0.055 0.000 1.093 102 W CA -0.934 56.435 57.345 0.040 0.000 1.212 102 W CB 0.982 30.497 29.460 0.091 0.000 1.422 102 W HN 0.411 nan 8.180 nan 0.000 0.515 103 R N 2.352 123.017 120.500 0.275 0.000 2.254 103 R HA 0.599 4.939 4.340 -0.000 0.000 0.318 103 R C -0.882 175.551 176.300 0.222 0.000 1.031 103 R CA -0.436 55.782 56.100 0.197 0.000 0.905 103 R CB 0.808 31.181 30.300 0.122 0.000 1.050 103 R HN 0.511 nan 8.270 nan 0.000 0.456 104 V N 0.924 120.940 119.914 0.169 0.000 2.680 104 V HA 0.791 4.911 4.120 -0.000 0.000 0.309 104 V C -0.573 175.572 176.094 0.085 0.000 1.052 104 V CA -0.715 61.658 62.300 0.123 0.000 0.908 104 V CB 1.654 33.530 31.823 0.088 0.000 1.001 104 V HN 0.869 nan 8.190 nan 0.000 0.431 105 S N 2.390 118.132 115.700 0.070 0.000 2.556 105 S HA 0.975 5.445 4.470 -0.000 0.000 0.271 105 S C -0.731 173.908 174.600 0.066 0.000 1.135 105 S CA -0.082 58.157 58.200 0.064 0.000 0.858 105 S CB 1.878 65.116 63.200 0.064 0.000 1.114 105 S HN 2.518 nan 8.310 nan 0.000 0.468 106 A N 1.334 124.204 122.820 0.083 0.000 2.549 106 A HA 0.853 5.173 4.320 -0.000 0.000 0.297 106 A C -1.287 176.392 177.584 0.159 0.000 1.061 106 A CA -0.566 51.533 52.037 0.103 0.000 0.690 106 A CB 1.342 20.395 19.000 0.089 0.000 1.287 106 A HN 1.395 nan 8.150 nan 0.000 0.402 107 H N 0.411 119.500 119.070 0.031 0.000 3.029 107 H HA 0.484 5.040 4.556 -0.000 0.000 0.358 107 H C -0.894 174.440 175.328 0.010 0.000 1.129 107 H CA -0.195 55.868 56.048 0.025 0.000 1.230 107 H CB 1.736 31.503 29.762 0.008 0.000 1.827 107 H HN 0.592 nan 8.280 nan 0.000 0.530 108 D N 2.742 122.954 120.400 -0.314 0.000 2.388 108 D HA 0.200 4.839 4.640 -0.000 0.000 0.221 108 D C 1.514 177.706 176.300 -0.179 0.000 1.133 108 D CA 0.390 54.282 54.000 -0.180 0.000 0.831 108 D CB 0.283 41.007 40.800 -0.127 0.000 0.962 108 D HN 0.941 nan 8.370 nan 0.000 0.502 109 G N -0.808 107.882 108.800 -0.184 0.000 2.284 109 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.247 109 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.247 109 G C 0.900 175.806 174.900 0.012 0.000 1.012 109 G CA 0.393 45.537 45.100 0.073 0.000 0.618 109 G HN 0.354 nan 8.290 nan 0.000 0.521 110 V N 0.140 119.927 119.914 -0.211 0.000 2.840 110 V HA 0.303 4.423 4.120 -0.000 0.000 0.234 110 V C 0.728 176.721 176.094 -0.168 0.000 1.159 110 V CA 1.511 63.741 62.300 -0.117 0.000 1.194 110 V CB 0.252 32.024 31.823 -0.085 0.000 0.971 110 V HN 0.369 nan 8.190 nan 0.000 0.494 111 D N -0.011 120.201 120.400 -0.313 0.000 2.433 111 D HA 0.396 5.036 4.640 -0.000 0.000 0.236 111 D C -0.676 175.409 176.300 -0.359 0.000 1.026 111 D CA -0.477 53.397 54.000 -0.210 0.000 0.884 111 D CB 2.119 42.873 40.800 -0.078 0.000 1.384 111 D HN 0.183 nan 8.370 nan 0.000 0.477 112 E N 0.451 120.659 120.200 0.012 0.000 2.415 112 E HA 0.065 4.415 4.350 -0.000 0.000 0.263 112 E C 0.937 177.577 176.600 0.067 0.000 0.995 112 E CA 0.244 56.725 56.400 0.134 0.000 0.915 112 E CB 0.576 30.379 29.700 0.171 0.000 0.951 112 E HN 0.440 nan 8.360 nan 0.000 0.449 113 I N 0.136 120.761 120.570 0.092 0.000 4.187 113 I HA 0.482 4.652 4.170 -0.000 0.000 0.326 113 I C 0.725 176.941 176.117 0.166 0.000 1.302 113 I CA -0.234 61.155 61.300 0.148 0.000 1.196 113 I CB 0.909 39.019 38.000 0.183 0.000 1.095 113 I HN 0.416 nan 8.210 nan 0.000 0.411 114 G N 0.782 109.643 108.800 0.101 0.000 2.377 114 G HA2 0.493 4.453 3.960 -0.000 0.000 0.297 114 G HA3 0.493 4.453 3.960 -0.000 0.000 0.297 114 G C -1.344 173.590 174.900 0.056 0.000 1.547 114 G CA 0.063 45.203 45.100 0.065 0.000 0.833 114 G HN 0.460 nan 8.290 nan 0.000 0.583 115 S N -0.930 114.801 115.700 0.052 0.000 2.565 115 S HA 1.009 5.478 4.470 -0.000 0.000 0.269 115 S C 0.089 174.722 174.600 0.055 0.000 1.153 115 S CA 0.447 58.681 58.200 0.056 0.000 0.835 115 S CB 1.757 64.994 63.200 0.062 0.000 1.122 115 S HN 2.715 nan 8.310 nan 0.000 0.462 116 G N 0.646 109.485 108.800 0.065 0.000 2.512 116 G HA2 0.562 4.522 3.960 -0.000 0.000 0.181 116 G HA3 0.562 4.522 3.960 -0.000 0.000 0.181 116 G C -0.725 174.234 174.900 0.097 0.000 1.173 116 G CA 0.224 45.366 45.100 0.071 0.000 0.988 116 G HN 1.854 nan 8.290 nan 0.000 0.485 117 T N -2.583 112.039 114.554 0.113 0.000 2.906 117 T HA 0.780 5.130 4.350 -0.000 0.000 0.295 117 T C -1.075 173.764 174.700 0.231 0.000 1.075 117 T CA -0.491 61.703 62.100 0.157 0.000 1.005 117 T CB 2.342 71.278 68.868 0.113 0.000 1.136 117 T HN 1.081 nan 8.240 nan 0.000 0.498 118 H N 0.338 119.502 119.070 0.156 0.000 2.954 118 H HA 0.481 5.037 4.556 -0.000 0.000 0.361 118 H C -1.634 173.845 175.328 0.252 0.000 1.122 118 H CA -0.545 55.597 56.048 0.157 0.000 1.217 118 H CB 2.102 31.928 29.762 0.107 0.000 1.776 118 H HN 0.686 nan 8.280 nan 0.000 0.533 119 E N 3.191 123.233 120.200 -0.265 0.000 2.199 119 E HA 0.444 4.793 4.350 -0.000 0.000 0.269 119 E C -0.645 175.730 176.600 -0.376 0.000 0.899 119 E CA -0.683 55.603 56.400 -0.190 0.000 0.772 119 E CB 2.190 31.849 29.700 -0.069 0.000 1.155 119 E HN 0.447 nan 8.360 nan 0.000 0.408 120 R N 0.964 121.377 120.500 -0.144 0.000 2.888 120 R HA 0.889 5.229 4.340 -0.000 0.000 0.266 120 R C -1.148 175.136 176.300 -0.027 0.000 1.020 120 R CA -1.341 54.706 56.100 -0.089 0.000 0.963 120 R CB 2.083 32.395 30.300 0.020 0.000 1.197 120 R HN 0.487 nan 8.270 nan 0.000 0.481 121 A N 1.372 124.171 122.820 -0.035 0.000 2.343 121 A HA 0.485 4.805 4.320 -0.000 0.000 0.316 121 A C -0.491 177.072 177.584 -0.035 0.000 1.104 121 A CA -0.678 51.340 52.037 -0.032 0.000 0.768 121 A CB 1.412 20.387 19.000 -0.041 0.000 1.213 121 A HN 0.389 nan 8.150 nan 0.000 0.456 122 V N 3.562 123.468 119.914 -0.013 0.000 2.572 122 V HA 0.312 4.432 4.120 -0.000 0.000 0.291 122 V C 0.223 176.306 176.094 -0.019 0.000 1.039 122 V CA 0.459 62.754 62.300 -0.008 0.000 1.055 122 V CB 0.232 32.064 31.823 0.014 0.000 0.969 122 V HN 0.726 nan 8.190 nan 0.000 0.482 123 I N 1.295 121.842 120.570 -0.038 0.000 2.689 123 I HA 0.541 4.711 4.170 -0.000 0.000 0.299 123 I C -0.206 175.942 176.117 0.051 0.000 1.059 123 I CA -0.852 60.438 61.300 -0.016 0.000 1.055 123 I CB 1.926 39.829 38.000 -0.162 0.000 1.243 123 I HN 0.540 nan 8.210 nan 0.000 0.425 124 H N 5.514 124.604 119.070 0.034 0.000 2.800 124 H HA 0.328 4.884 4.556 -0.000 0.000 0.291 124 H C 0.340 175.728 175.328 0.100 0.000 1.076 124 H CA 0.110 56.191 56.048 0.055 0.000 1.452 124 H CB 1.541 31.337 29.762 0.057 0.000 1.461 124 H HN 0.810 nan 8.280 nan 0.000 0.488 125 L N 3.654 124.896 121.223 0.032 0.000 2.017 125 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 125 L C 2.572 179.587 176.870 0.241 0.000 1.073 125 L CA 1.180 56.102 54.840 0.136 0.000 0.745 125 L CB -0.190 41.885 42.059 0.028 0.000 0.894 125 L HN 0.630 nan 8.230 nan 0.000 0.432 126 E N 0.418 120.767 120.200 0.248 0.000 2.049 126 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 126 E C 2.240 178.981 176.600 0.236 0.000 1.007 126 E CA 1.528 58.081 56.400 0.256 0.000 0.809 126 E CB -0.115 29.777 29.700 0.321 0.000 0.749 126 E HN 0.441 nan 8.360 nan 0.000 0.450 127 K N -0.134 120.458 120.400 0.320 0.000 2.103 127 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 127 K C 2.069 178.755 176.600 0.144 0.000 1.048 127 K CA 1.187 57.540 56.287 0.110 0.000 0.930 127 K CB -0.287 32.194 32.500 -0.031 0.000 0.716 127 K HN 0.055 nan 8.250 nan 0.000 0.444 128 F N 2.617 122.625 119.950 0.097 0.000 2.084 128 F HA -0.160 4.367 4.527 -0.000 0.000 0.296 128 F C 1.815 177.639 175.800 0.041 0.000 1.111 128 F CA 1.397 59.432 58.000 0.059 0.000 1.224 128 F CB -0.265 38.770 39.000 0.059 0.000 0.991 128 F HN 0.013 nan 8.300 nan 0.000 0.471 129 N N 0.860 119.543 118.700 -0.029 0.000 2.223 129 N HA -0.160 4.580 4.740 -0.000 0.000 0.185 129 N C 1.999 177.421 175.510 -0.146 0.000 1.016 129 N CA 1.334 54.310 53.050 -0.123 0.000 0.863 129 N CB -0.774 37.728 38.487 0.026 0.000 0.983 129 N HN 0.435 nan 8.380 nan 0.000 0.429 130 A N 1.350 124.121 122.820 -0.081 0.000 1.877 130 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 130 A C 2.449 179.965 177.584 -0.114 0.000 1.186 130 A CA 2.738 54.733 52.037 -0.070 0.000 0.620 130 A CB -0.942 18.039 19.000 -0.030 0.000 0.822 130 A HN 0.420 nan 8.150 nan 0.000 0.443 131 K N -0.662 119.643 120.400 -0.159 0.000 2.147 131 K HA 0.079 4.399 4.320 -0.000 0.000 0.205 131 K C 2.000 178.457 176.600 -0.238 0.000 1.049 131 K CA 1.631 57.812 56.287 -0.176 0.000 0.936 131 K CB -1.348 31.056 32.500 -0.159 0.000 0.722 131 K HN 0.327 nan 8.250 nan 0.000 0.446 132 V N 0.650 120.339 119.914 -0.374 0.000 2.323 132 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 132 V C 3.213 179.208 176.094 -0.166 0.000 1.041 132 V CA 2.199 64.307 62.300 -0.320 0.000 1.025 132 V CB -0.794 30.776 31.823 -0.422 0.000 0.656 132 V HN 0.737 nan 8.190 nan 0.000 0.451 133 R N -0.328 120.090 120.500 -0.136 0.000 2.127 133 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 133 R C 2.009 178.270 176.300 -0.065 0.000 1.134 133 R CA 1.893 57.945 56.100 -0.080 0.000 0.975 133 R CB -1.318 28.946 30.300 -0.061 0.000 0.865 133 R HN 0.649 nan 8.270 nan 0.000 0.447 134 Q N -0.773 118.983 119.800 -0.074 0.000 2.515 134 Q HA -0.109 4.231 4.340 -0.000 0.000 0.215 134 Q C 1.453 177.424 176.000 -0.048 0.000 0.983 134 Q CA 1.774 57.544 55.803 -0.056 0.000 0.905 134 Q CB 0.032 28.735 28.738 -0.060 0.000 0.961 134 Q HN 0.710 nan 8.270 nan 0.000 0.503 135 K N -1.081 119.287 120.400 -0.053 0.000 2.588 135 K HA 0.084 4.404 4.320 -0.000 0.000 0.216 135 K C -0.547 176.032 176.600 -0.035 0.000 1.382 135 K CA 0.047 56.308 56.287 -0.043 0.000 1.008 135 K CB 0.966 33.434 32.500 -0.054 0.000 1.138 135 K HN -0.115 nan 8.250 nan 0.000 0.619 136 T N 3.991 118.521 114.554 -0.039 0.000 2.834 136 T HA 0.220 4.570 4.350 -0.000 0.000 0.298 136 T C -2.144 172.544 174.700 -0.020 0.000 0.966 136 T CA -0.971 61.112 62.100 -0.028 0.000 1.141 136 T CB 0.972 69.823 68.868 -0.030 0.000 0.905 136 T HN 0.171 nan 8.240 nan 0.000 0.535 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.094 63.100 -0.011 0.000 0.800 137 P CB 0.000 31.696 31.700 -0.007 0.000 0.726