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 1slc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ACGLVASNLN LKPGECLRVR GEVAADAKSF LLNLGKDDNN LCLHFNPRFN DATA SEQUENCE AHGDVNTIVC NSKDAGAWGA EQRESAFPFQ PGSVVEVCIS FNQTDLTIKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYL SAGGDFKIKC VAFE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.629 177.584 0.074 0.000 1.274 1 A CA 0.000 52.074 52.037 0.062 0.000 0.836 1 A CB 0.000 19.041 19.000 0.067 0.000 0.831 2 C N -1.286 118.063 119.300 0.081 0.000 3.590 2 C HA 0.792 5.253 4.460 0.001 0.000 0.338 2 C C 1.649 176.687 174.990 0.081 0.000 3.308 2 C CA 0.232 59.307 59.018 0.095 0.000 1.716 2 C CB 1.060 28.870 27.740 0.118 0.000 3.622 2 C HN 0.915 nan 8.230 nan 0.000 0.515 3 G N -0.223 108.632 108.800 0.091 0.000 2.773 3 G HA2 0.491 4.451 3.960 0.001 0.000 0.186 3 G HA3 0.491 4.451 3.960 0.001 0.000 0.186 3 G C -0.487 174.443 174.900 0.050 0.000 1.411 3 G CA -0.328 44.812 45.100 0.068 0.000 1.054 3 G HN 0.732 nan 8.290 nan 0.000 0.579 4 L N -0.291 120.951 121.223 0.033 0.000 2.573 4 L HA 0.307 4.647 4.340 0.001 0.000 0.290 4 L C -0.409 176.456 176.870 -0.007 0.000 1.247 4 L CA 0.497 55.343 54.840 0.011 0.000 0.876 4 L CB 0.544 42.602 42.059 -0.000 0.000 1.123 4 L HN 0.097 nan 8.230 nan 0.000 0.505 5 V N 5.615 125.519 119.914 -0.018 0.000 2.482 5 V HA 0.780 4.901 4.120 0.001 0.000 0.295 5 V C -0.036 176.018 176.094 -0.067 0.000 1.026 5 V CA -0.054 62.208 62.300 -0.065 0.000 0.856 5 V CB 1.073 32.909 31.823 0.022 0.000 1.001 5 V HN 1.082 nan 8.190 nan 0.000 0.424 6 A N 4.016 126.747 122.820 -0.147 0.000 2.365 6 A HA 0.999 5.320 4.320 0.001 0.000 0.318 6 A C -0.056 177.488 177.584 -0.067 0.000 1.091 6 A CA -0.269 51.732 52.037 -0.061 0.000 0.763 6 A CB 1.843 20.837 19.000 -0.011 0.000 1.248 6 A HN 1.054 nan 8.150 nan 0.000 0.442 7 S N 0.679 116.404 115.700 0.041 0.000 2.697 7 S HA 0.677 5.147 4.470 0.001 0.000 0.289 7 S C 0.135 174.780 174.600 0.075 0.000 1.149 7 S CA -0.214 58.053 58.200 0.112 0.000 0.850 7 S CB 1.047 64.353 63.200 0.177 0.000 1.151 7 S HN 1.018 nan 8.310 nan 0.000 0.491 8 N N -0.925 117.821 118.700 0.077 0.000 2.909 8 N HA -0.124 4.617 4.740 0.001 0.000 0.242 8 N C -0.624 174.896 175.510 0.016 0.000 0.975 8 N CA 0.657 53.730 53.050 0.038 0.000 0.921 8 N CB -1.363 37.134 38.487 0.017 0.000 1.112 8 N HN 0.608 nan 8.380 nan 0.000 0.581 9 L N 0.445 121.696 121.223 0.047 0.000 2.483 9 L HA 0.057 4.397 4.340 0.001 0.000 0.276 9 L C 1.037 177.928 176.870 0.035 0.000 1.213 9 L CA 0.484 55.352 54.840 0.047 0.000 0.843 9 L CB 0.250 42.403 42.059 0.156 0.000 1.107 9 L HN 0.210 nan 8.230 nan 0.000 0.487 10 N N 3.105 121.806 118.700 0.001 0.000 2.735 10 N HA 0.214 4.955 4.740 0.001 0.000 0.312 10 N C -0.777 174.784 175.510 0.084 0.000 1.843 10 N CA -0.219 52.848 53.050 0.029 0.000 0.945 10 N CB 0.144 38.622 38.487 -0.014 0.000 1.299 10 N HN 0.476 nan 8.380 nan 0.000 0.489 11 L N 1.779 123.089 121.223 0.146 0.000 2.433 11 L HA 0.180 4.521 4.340 0.001 0.000 0.284 11 L C 0.304 177.375 176.870 0.334 0.000 1.120 11 L CA 0.077 55.056 54.840 0.232 0.000 0.879 11 L CB 0.131 42.322 42.059 0.219 0.000 1.232 11 L HN 0.016 nan 8.230 nan 0.000 0.454 12 K N 4.972 125.531 120.400 0.265 0.000 2.098 12 K HA 0.416 4.736 4.320 0.001 0.000 0.261 12 K C -2.322 174.349 176.600 0.118 0.000 0.987 12 K CA -1.805 54.610 56.287 0.212 0.000 0.916 12 K CB 0.486 33.040 32.500 0.090 0.000 1.039 12 K HN 0.209 nan 8.250 nan 0.000 0.455 13 P HA -0.134 nan 4.420 nan 0.000 0.266 13 P C 0.643 177.805 177.300 -0.231 0.000 1.186 13 P CA 1.128 63.856 63.100 -0.621 0.000 0.767 13 P CB 0.509 31.850 31.700 -0.599 0.000 0.820 14 G N 1.393 110.079 108.800 -0.189 0.000 2.812 14 G HA2 -0.242 3.719 3.960 0.001 0.000 0.219 14 G HA3 -0.242 3.719 3.960 0.001 0.000 0.219 14 G C 0.100 175.002 174.900 0.003 0.000 1.275 14 G CA -0.193 44.864 45.100 -0.071 0.000 0.769 14 G HN 0.576 nan 8.290 nan 0.000 0.527 15 E N 0.461 120.688 120.200 0.044 0.000 2.458 15 E HA 0.329 4.679 4.350 0.001 0.000 0.264 15 E C 0.148 176.811 176.600 0.106 0.000 1.097 15 E CA 0.572 57.027 56.400 0.092 0.000 0.973 15 E CB 0.962 30.748 29.700 0.143 0.000 0.963 15 E HN 0.593 nan 8.360 nan 0.000 0.451 16 C N 3.048 122.398 119.300 0.084 0.000 2.456 16 C HA 0.579 5.040 4.460 0.001 0.000 0.325 16 C C -1.088 173.909 174.990 0.011 0.000 1.217 16 C CA -0.738 58.308 59.018 0.046 0.000 1.687 16 C CB 0.249 27.997 27.740 0.015 0.000 2.270 16 C HN 0.610 nan 8.230 nan 0.000 0.499 17 L N 6.048 127.246 121.223 -0.042 0.000 2.319 17 L HA 0.628 4.968 4.340 0.001 0.000 0.281 17 L C -0.106 176.668 176.870 -0.161 0.000 1.005 17 L CA 0.046 54.792 54.840 -0.158 0.000 0.828 17 L CB 0.696 42.671 42.059 -0.140 0.000 1.227 17 L HN 0.805 nan 8.230 nan 0.000 0.415 18 R N 4.057 124.443 120.500 -0.191 0.000 2.338 18 R HA 0.783 5.123 4.340 0.001 0.000 0.317 18 R C -1.695 174.526 176.300 -0.132 0.000 0.968 18 R CA -0.574 55.449 56.100 -0.127 0.000 0.849 18 R CB 1.485 31.730 30.300 -0.092 0.000 1.128 18 R HN 0.541 nan 8.270 nan 0.000 0.448 19 V N 5.011 124.886 119.914 -0.065 0.000 2.483 19 V HA 0.468 4.588 4.120 0.001 0.000 0.297 19 V C -0.375 175.758 176.094 0.065 0.000 1.027 19 V CA -0.822 61.470 62.300 -0.013 0.000 0.855 19 V CB 1.677 33.520 31.823 0.033 0.000 0.995 19 V HN 0.722 nan 8.190 nan 0.000 0.424 20 R N 2.432 122.949 120.500 0.028 0.000 2.637 20 R HA 0.835 5.176 4.340 0.001 0.000 0.291 20 R C -0.195 176.060 176.300 -0.074 0.000 0.963 20 R CA -0.167 55.953 56.100 0.032 0.000 0.901 20 R CB 2.149 32.444 30.300 -0.008 0.000 1.160 20 R HN 0.969 nan 8.270 nan 0.000 0.457 21 G N 1.901 110.618 108.800 -0.139 0.000 2.601 21 G HA2 0.194 4.155 3.960 0.001 0.000 0.291 21 G HA3 0.194 4.155 3.960 0.001 0.000 0.291 21 G C -1.769 172.843 174.900 -0.481 0.000 1.456 21 G CA -0.832 43.890 45.100 -0.630 0.000 0.804 21 G HN 0.628 nan 8.290 nan 0.000 0.499 22 E N -0.723 119.165 120.200 -0.519 0.000 2.191 22 E HA 0.580 4.930 4.350 0.001 0.000 0.278 22 E C -0.129 176.358 176.600 -0.187 0.000 0.972 22 E CA -0.964 55.299 56.400 -0.228 0.000 0.804 22 E CB 2.351 31.960 29.700 -0.152 0.000 1.110 22 E HN 0.804 nan 8.360 nan 0.000 0.394 23 V N 0.658 120.577 119.914 0.008 0.000 2.481 23 V HA 0.685 4.805 4.120 0.001 0.000 0.286 23 V C 0.491 176.577 176.094 -0.013 0.000 1.042 23 V CA -0.440 61.896 62.300 0.059 0.000 0.928 23 V CB 0.724 32.606 31.823 0.099 0.000 0.986 23 V HN 0.922 nan 8.190 nan 0.000 0.462 24 A N 4.179 126.990 122.820 -0.016 0.000 2.586 24 A HA 0.478 4.798 4.320 0.001 0.000 0.231 24 A C 1.729 179.263 177.584 -0.083 0.000 1.055 24 A CA 0.536 52.548 52.037 -0.042 0.000 0.756 24 A CB -0.128 18.859 19.000 -0.021 0.000 0.988 24 A HN 2.171 nan 8.150 nan 0.000 0.509 25 A N 0.746 123.527 122.820 -0.066 0.000 1.972 25 A HA -0.043 4.278 4.320 0.001 0.000 0.219 25 A C 1.189 178.714 177.584 -0.099 0.000 1.169 25 A CA 2.111 54.105 52.037 -0.070 0.000 0.635 25 A CB -0.239 18.734 19.000 -0.044 0.000 0.810 25 A HN 0.858 nan 8.150 nan 0.000 0.446 26 D N -0.766 119.578 120.400 -0.093 0.000 2.943 26 D HA 0.489 5.129 4.640 0.001 0.000 0.347 26 D C -0.168 176.065 176.300 -0.112 0.000 1.305 26 D CA 0.080 54.022 54.000 -0.097 0.000 0.870 26 D CB -0.090 40.679 40.800 -0.051 0.000 1.081 26 D HN 0.332 nan 8.370 nan 0.000 0.492 27 A N 1.472 124.159 122.820 -0.222 0.000 2.450 27 A HA 0.253 4.574 4.320 0.001 0.000 0.255 27 A C 1.243 178.785 177.584 -0.070 0.000 1.096 27 A CA -0.107 51.823 52.037 -0.177 0.000 0.778 27 A CB 0.643 19.465 19.000 -0.297 0.000 1.031 27 A HN 0.395 nan 8.150 nan 0.000 0.494 28 K N 0.672 121.144 120.400 0.119 0.000 2.214 28 K HA 0.120 4.441 4.320 0.001 0.000 0.201 28 K C 0.231 177.031 176.600 0.334 0.000 1.049 28 K CA 1.276 57.674 56.287 0.185 0.000 0.978 28 K CB 0.138 32.687 32.500 0.081 0.000 0.842 28 K HN 0.934 nan 8.250 nan 0.000 0.474 29 S N -0.373 115.522 115.700 0.325 0.000 2.597 29 S HA 0.482 4.953 4.470 0.001 0.000 0.274 29 S C -1.261 173.501 174.600 0.270 0.000 1.132 29 S CA -1.212 57.148 58.200 0.266 0.000 0.835 29 S CB 0.803 64.073 63.200 0.117 0.000 1.092 29 S HN 0.196 nan 8.310 nan 0.000 0.457 30 F N 0.549 120.474 119.950 -0.041 0.000 2.662 30 F HA 0.926 5.454 4.527 0.001 0.000 0.312 30 F C -1.964 173.690 175.800 -0.243 0.000 1.113 30 F CA -1.280 56.653 58.000 -0.112 0.000 0.951 30 F CB 0.972 39.869 39.000 -0.172 0.000 1.344 30 F HN 0.848 nan 8.300 nan 0.000 0.462 31 L N 0.827 122.032 121.223 -0.031 0.000 2.469 31 L HA 0.830 5.170 4.340 0.001 0.000 0.256 31 L C -2.128 174.771 176.870 0.049 0.000 1.006 31 L CA -1.144 53.579 54.840 -0.195 0.000 0.832 31 L CB 2.268 44.236 42.059 -0.152 0.000 1.421 31 L HN 0.836 nan 8.230 nan 0.000 0.410 32 L N 2.227 123.469 121.223 0.032 0.000 2.406 32 L HA 0.576 4.917 4.340 0.001 0.000 0.272 32 L C -1.075 175.850 176.870 0.092 0.000 0.980 32 L CA -0.483 54.422 54.840 0.109 0.000 0.831 32 L CB 1.970 44.108 42.059 0.130 0.000 1.253 32 L HN 0.671 nan 8.230 nan 0.000 0.406 33 N N 4.108 122.879 118.700 0.119 0.000 2.424 33 N HA 0.647 5.388 4.740 0.001 0.000 0.271 33 N C -1.050 174.531 175.510 0.119 0.000 0.985 33 N CA -0.452 52.709 53.050 0.184 0.000 0.921 33 N CB 2.292 40.953 38.487 0.291 0.000 1.149 33 N HN 0.263 nan 8.380 nan 0.000 0.492 34 L N 0.928 122.219 121.223 0.114 0.000 2.342 34 L HA 0.891 5.232 4.340 0.001 0.000 0.271 34 L C 1.045 177.985 176.870 0.118 0.000 1.008 34 L CA -0.394 54.487 54.840 0.069 0.000 0.818 34 L CB 1.888 43.934 42.059 -0.022 0.000 1.296 34 L HN 0.709 nan 8.230 nan 0.000 0.427 35 G N 0.778 109.653 108.800 0.124 0.000 2.344 35 G HA2 0.093 4.054 3.960 0.001 0.000 0.282 35 G HA3 0.093 4.054 3.960 0.001 0.000 0.282 35 G C -0.240 174.713 174.900 0.088 0.000 1.281 35 G CA -0.112 45.037 45.100 0.081 0.000 0.877 35 G HN 0.482 nan 8.290 nan 0.000 0.494 36 K N -0.273 120.138 120.400 0.018 0.000 2.044 36 K HA 0.163 4.484 4.320 0.001 0.000 0.204 36 K C 0.361 176.925 176.600 -0.059 0.000 1.049 36 K CA 2.086 58.371 56.287 -0.003 0.000 0.945 36 K CB -0.023 32.459 32.500 -0.030 0.000 0.724 36 K HN 0.676 nan 8.250 nan 0.000 0.440 37 D N -1.930 118.334 120.400 -0.227 0.000 2.713 37 D HA -0.045 4.595 4.640 0.001 0.000 0.306 37 D C 0.012 175.845 176.300 -0.778 0.000 1.299 37 D CA -0.422 53.200 54.000 -0.630 0.000 0.823 37 D CB 0.095 40.666 40.800 -0.381 0.000 1.353 37 D HN 0.019 nan 8.370 nan 0.000 0.447 38 D N -0.292 119.506 120.400 -1.004 0.000 2.265 38 D HA -0.182 4.459 4.640 0.001 0.000 0.208 38 D C 0.404 176.532 176.300 -0.287 0.000 0.977 38 D CA 1.055 54.748 54.000 -0.512 0.000 0.871 38 D CB -0.477 40.136 40.800 -0.311 0.000 0.925 38 D HN 0.440 nan 8.370 nan 0.000 0.485 39 N N -0.435 118.097 118.700 -0.281 0.000 2.325 39 N HA 0.050 4.791 4.740 0.001 0.000 0.182 39 N C -0.279 175.101 175.510 -0.217 0.000 1.088 39 N CA -0.040 52.863 53.050 -0.246 0.000 0.879 39 N CB 0.377 38.746 38.487 -0.197 0.000 0.983 39 N HN 0.066 nan 8.380 nan 0.000 0.471 40 N N 1.133 119.724 118.700 -0.183 0.000 2.804 40 N HA 0.216 4.956 4.740 0.001 0.000 0.251 40 N C -1.372 174.095 175.510 -0.071 0.000 1.250 40 N CA -0.106 52.875 53.050 -0.115 0.000 0.820 40 N CB 1.377 39.810 38.487 -0.089 0.000 1.156 40 N HN 0.060 nan 8.380 nan 0.000 0.512 41 L N 1.337 122.529 121.223 -0.051 0.000 2.272 41 L HA 0.322 4.663 4.340 0.001 0.000 0.289 41 L C 1.748 178.673 176.870 0.092 0.000 1.032 41 L CA -0.777 54.086 54.840 0.037 0.000 0.810 41 L CB 1.294 43.388 42.059 0.057 0.000 1.205 41 L HN 0.536 nan 8.230 nan 0.000 0.422 42 C N 2.095 121.450 119.300 0.092 0.000 2.618 42 C HA 0.429 4.890 4.460 0.001 0.000 0.264 42 C C 0.231 175.349 174.990 0.215 0.000 1.334 42 C CA -0.327 58.772 59.018 0.134 0.000 1.731 42 C CB -0.740 27.029 27.740 0.049 0.000 1.852 42 C HN 0.645 nan 8.230 nan 0.000 0.566 43 L N 0.595 121.913 121.223 0.158 0.000 2.710 43 L HA 0.460 4.801 4.340 0.001 0.000 0.262 43 L C -1.352 175.607 176.870 0.149 0.000 0.940 43 L CA -0.426 54.475 54.840 0.101 0.000 0.944 43 L CB 0.833 42.907 42.059 0.025 0.000 1.348 43 L HN 0.408 nan 8.230 nan 0.000 0.425 44 H N 4.944 124.046 119.070 0.053 0.000 2.673 44 H HA 0.483 5.041 4.556 0.002 0.000 0.293 44 H C -1.827 173.509 175.328 0.013 0.000 1.065 44 H CA -0.490 55.628 56.048 0.116 0.000 1.236 44 H CB 0.784 30.725 29.762 0.300 0.000 1.389 44 H HN 0.509 nan 8.280 nan 0.000 0.481 45 F N 5.643 125.338 119.950 -0.426 0.000 2.350 45 F HA 0.304 4.833 4.527 0.003 0.000 0.365 45 F C -0.523 174.894 175.800 -0.639 0.000 1.122 45 F CA -0.463 57.275 58.000 -0.437 0.000 1.139 45 F CB 0.312 39.136 39.000 -0.294 0.000 1.220 45 F HN 0.694 nan 8.300 nan 0.000 0.499 46 N N 7.876 125.973 118.700 -1.005 0.000 2.746 46 N HA 0.347 5.087 4.740 0.001 0.000 0.250 46 N C -2.978 172.020 175.510 -0.854 0.000 1.146 46 N CA -1.818 50.676 53.050 -0.927 0.000 0.828 46 N CB 1.233 39.310 38.487 -0.684 0.000 1.158 46 N HN 0.207 nan 8.380 nan 0.000 0.519 47 P HA 0.172 nan 4.420 nan 0.000 0.276 47 P C -1.103 175.918 177.300 -0.464 0.000 1.243 47 P CA 0.046 62.649 63.100 -0.828 0.000 0.768 47 P CB 0.629 31.471 31.700 -1.430 0.000 0.856 48 R N 2.977 123.362 120.500 -0.191 0.000 2.337 48 R HA 0.391 4.732 4.340 0.001 0.000 0.319 48 R C 0.323 176.481 176.300 -0.237 0.000 0.954 48 R CA -0.299 55.718 56.100 -0.139 0.000 0.840 48 R CB 0.395 30.634 30.300 -0.102 0.000 1.164 48 R HN 0.397 nan 8.270 nan 0.000 0.472 49 F N 0.723 120.707 119.950 0.057 0.000 2.149 49 F HA 0.051 4.578 4.527 -0.000 0.000 0.294 49 F C 1.079 176.812 175.800 -0.111 0.000 1.095 49 F CA 0.829 58.811 58.000 -0.030 0.000 1.276 49 F CB 0.360 39.435 39.000 0.126 0.000 1.023 49 F HN 0.423 nan 8.300 nan 0.000 0.480 50 N N -0.023 118.760 118.700 0.137 0.000 2.839 50 N HA 0.480 5.221 4.740 0.001 0.000 0.230 50 N C -1.780 173.732 175.510 0.003 0.000 1.388 50 N CA 0.010 53.079 53.050 0.033 0.000 0.747 50 N CB 0.429 38.941 38.487 0.041 0.000 1.411 50 N HN 0.096 nan 8.380 nan 0.000 0.556 51 A N 1.653 124.457 122.820 -0.027 0.000 2.589 51 A HA 0.439 4.760 4.320 0.001 0.000 0.296 51 A C -0.056 177.503 177.584 -0.043 0.000 1.062 51 A CA -0.402 51.574 52.037 -0.103 0.000 0.686 51 A CB 0.670 19.629 19.000 -0.068 0.000 1.282 51 A HN 0.704 nan 8.150 nan 0.000 0.404 52 H N 0.505 119.548 119.070 -0.046 0.000 2.690 52 H HA -0.277 4.280 4.556 0.001 0.000 0.309 52 H C 1.487 176.775 175.328 -0.067 0.000 1.138 52 H CA 1.845 57.857 56.048 -0.059 0.000 1.142 52 H CB -1.435 28.279 29.762 -0.080 0.000 1.410 52 H HN 2.471 nan 8.280 nan 0.000 0.409 53 G N -0.348 108.454 108.800 0.004 0.000 2.253 53 G HA2 -0.281 3.680 3.960 0.001 0.000 0.251 53 G HA3 -0.281 3.680 3.960 0.001 0.000 0.251 53 G C -0.076 174.801 174.900 -0.038 0.000 0.998 53 G CA 0.499 45.588 45.100 -0.018 0.000 0.621 53 G HN 0.554 nan 8.290 nan 0.000 0.524 54 D N -0.094 120.283 120.400 -0.038 0.000 2.210 54 D HA 0.580 5.221 4.640 0.001 0.000 0.249 54 D C -0.090 176.142 176.300 -0.113 0.000 1.062 54 D CA -0.148 53.801 54.000 -0.085 0.000 0.891 54 D CB 2.332 43.072 40.800 -0.099 0.000 1.186 54 D HN 0.190 nan 8.370 nan 0.000 0.432 55 V N 3.412 123.230 119.914 -0.160 0.000 2.531 55 V HA 0.260 4.381 4.120 0.001 0.000 0.301 55 V C -0.403 175.473 176.094 -0.365 0.000 1.034 55 V CA -1.018 61.165 62.300 -0.195 0.000 0.865 55 V CB 1.531 33.277 31.823 -0.129 0.000 0.995 55 V HN 0.639 nan 8.190 nan 0.000 0.424 56 N N 2.466 120.793 118.700 -0.623 0.000 2.705 56 N HA -0.157 4.584 4.740 0.001 0.000 0.255 56 N C -0.090 174.741 175.510 -1.131 0.000 1.008 56 N CA 1.307 53.547 53.050 -1.350 0.000 0.742 56 N CB -0.731 37.281 38.487 -0.791 0.000 0.906 56 N HN 0.829 nan 8.380 nan 0.000 0.541 57 T N 0.241 114.338 114.554 -0.760 0.000 2.952 57 T HA 0.491 4.842 4.350 0.001 0.000 0.305 57 T C 0.556 175.205 174.700 -0.086 0.000 1.064 57 T CA -0.589 61.349 62.100 -0.270 0.000 1.008 57 T CB 1.818 70.552 68.868 -0.224 0.000 1.078 57 T HN 0.087 nan 8.240 nan 0.000 0.459 58 I N 3.021 123.575 120.570 -0.027 0.000 2.337 58 I HA 0.324 4.494 4.170 0.001 0.000 0.291 58 I C -0.268 175.686 176.117 -0.271 0.000 1.046 58 I CA -0.626 60.553 61.300 -0.202 0.000 1.324 58 I CB 0.821 38.704 38.000 -0.195 0.000 1.409 58 I HN 0.249 nan 8.210 nan 0.000 0.494 59 V N 6.425 126.144 119.914 -0.325 0.000 2.398 59 V HA 0.328 4.449 4.120 0.001 0.000 0.286 59 V C -0.091 175.835 176.094 -0.280 0.000 1.026 59 V CA -0.429 61.716 62.300 -0.257 0.000 0.868 59 V CB 1.586 33.271 31.823 -0.230 0.000 0.982 59 V HN 0.805 nan 8.190 nan 0.000 0.443 60 C N 4.626 123.812 119.300 -0.190 0.000 2.493 60 C HA 0.820 5.281 4.460 0.001 0.000 0.326 60 C C 0.105 175.024 174.990 -0.118 0.000 1.200 60 C CA -0.472 58.395 59.018 -0.252 0.000 1.739 60 C CB 1.519 29.017 27.740 -0.404 0.000 2.300 60 C HN 0.961 nan 8.230 nan 0.000 0.500 61 N N 0.021 118.688 118.700 -0.056 0.000 3.046 61 N HA 0.516 5.257 4.740 0.001 0.000 0.243 61 N C -1.100 174.660 175.510 0.417 0.000 1.452 61 N CA -0.149 53.066 53.050 0.274 0.000 0.882 61 N CB 2.136 40.723 38.487 0.166 0.000 1.425 61 N HN 0.803 nan 8.380 nan 0.000 0.517 62 S N 0.032 116.048 115.700 0.527 0.000 2.689 62 S HA 0.732 5.203 4.470 0.001 0.000 0.306 62 S C -0.816 173.968 174.600 0.307 0.000 1.104 62 S CA -0.703 57.749 58.200 0.420 0.000 0.973 62 S CB 2.433 65.869 63.200 0.394 0.000 1.121 62 S HN 0.554 nan 8.310 nan 0.000 0.523 63 K N 0.276 120.718 120.400 0.070 0.000 2.507 63 K HA 0.419 4.740 4.320 0.001 0.000 0.251 63 K C -2.360 174.173 176.600 -0.112 0.000 0.943 63 K CA -0.327 55.849 56.287 -0.184 0.000 0.794 63 K CB 1.577 33.741 32.500 -0.560 0.000 1.188 63 K HN 0.730 nan 8.250 nan 0.000 0.428 64 D N 2.498 122.839 120.400 -0.098 0.000 2.549 64 D HA 0.387 5.028 4.640 0.001 0.000 0.251 64 D C -0.352 175.896 176.300 -0.088 0.000 1.153 64 D CA 0.320 54.282 54.000 -0.064 0.000 0.861 64 D CB 1.574 42.366 40.800 -0.014 0.000 1.207 64 D HN 0.728 nan 8.370 nan 0.000 0.543 65 A N 3.014 125.777 122.820 -0.095 0.000 2.783 65 A HA 0.054 4.375 4.320 0.001 0.000 0.292 65 A C 1.586 179.097 177.584 -0.121 0.000 1.495 65 A CA 1.917 53.898 52.037 -0.094 0.000 0.787 65 A CB -2.018 16.946 19.000 -0.061 0.000 1.017 65 A HN 1.810 nan 8.150 nan 0.000 0.516 66 G N -3.014 105.676 108.800 -0.184 0.000 2.225 66 G HA2 0.175 4.136 3.960 0.001 0.000 0.254 66 G HA3 0.175 4.136 3.960 0.001 0.000 0.254 66 G C 0.741 175.480 174.900 -0.268 0.000 0.988 66 G CA 1.188 46.146 45.100 -0.237 0.000 0.625 66 G HN 2.544 nan 8.290 nan 0.000 0.527 67 A N -0.182 122.529 122.820 -0.182 0.000 2.274 67 A HA 0.615 4.936 4.320 0.001 0.000 0.309 67 A C 0.103 177.640 177.584 -0.080 0.000 1.226 67 A CA -0.422 51.552 52.037 -0.105 0.000 0.853 67 A CB 0.351 19.337 19.000 -0.023 0.000 1.146 67 A HN 0.524 nan 8.150 nan 0.000 0.518 68 W N 1.896 123.181 121.300 -0.025 0.000 2.158 68 W HA 0.413 5.074 4.660 0.000 0.000 0.339 68 W C 1.079 177.600 176.519 0.004 0.000 1.294 68 W CA 0.664 57.994 57.345 -0.024 0.000 1.231 68 W CB 0.989 30.419 29.460 -0.050 0.000 1.143 68 W HN 0.918 nan 8.180 nan 0.000 0.571 69 G N 0.475 109.500 108.800 0.376 0.000 2.606 69 G HA2 0.592 4.553 3.960 0.001 0.000 0.262 69 G HA3 0.592 4.553 3.960 0.001 0.000 0.262 69 G C -1.179 173.830 174.900 0.182 0.000 1.394 69 G CA -0.804 44.434 45.100 0.231 0.000 1.044 69 G HN 0.679 nan 8.290 nan 0.000 0.553 70 A N -0.337 122.567 122.820 0.140 0.000 2.320 70 A HA 0.520 4.841 4.320 0.001 0.000 0.287 70 A C 0.306 177.966 177.584 0.126 0.000 1.181 70 A CA -0.327 51.767 52.037 0.096 0.000 0.831 70 A CB 0.048 19.086 19.000 0.064 0.000 1.102 70 A HN 0.591 nan 8.150 nan 0.000 0.513 71 E N 0.897 121.136 120.200 0.065 0.000 2.404 71 E HA 0.221 4.572 4.350 0.001 0.000 0.261 71 E C -0.164 176.492 176.600 0.093 0.000 1.074 71 E CA 0.058 56.491 56.400 0.056 0.000 0.917 71 E CB 0.570 30.241 29.700 -0.047 0.000 0.965 71 E HN 0.667 nan 8.360 nan 0.000 0.433 72 Q N 2.240 122.111 119.800 0.118 0.000 2.294 72 Q HA 0.278 4.619 4.340 0.001 0.000 0.264 72 Q C -1.234 174.762 176.000 -0.007 0.000 0.992 72 Q CA -0.523 55.352 55.803 0.120 0.000 0.747 72 Q CB 1.145 30.092 28.738 0.348 0.000 1.262 72 Q HN 0.350 nan 8.270 nan 0.000 0.452 73 R N 2.121 122.585 120.500 -0.060 0.000 2.428 73 R HA 0.349 4.690 4.340 0.001 0.000 0.294 73 R C -0.731 175.461 176.300 -0.179 0.000 1.000 73 R CA -0.521 55.502 56.100 -0.127 0.000 0.960 73 R CB 1.147 31.380 30.300 -0.111 0.000 1.076 73 R HN 0.541 nan 8.270 nan 0.000 0.475 74 E N 0.668 120.715 120.200 -0.255 0.000 2.195 74 E HA 0.126 4.477 4.350 0.001 0.000 0.271 74 E C 0.348 176.829 176.600 -0.199 0.000 0.923 74 E CA -0.233 55.976 56.400 -0.319 0.000 0.790 74 E CB 2.063 31.393 29.700 -0.616 0.000 1.155 74 E HN 0.696 nan 8.360 nan 0.000 0.402 75 S N 1.354 116.951 115.700 -0.173 0.000 2.348 75 S HA 0.027 4.498 4.470 0.001 0.000 0.219 75 S C 1.156 175.672 174.600 -0.140 0.000 1.033 75 S CA 0.346 58.467 58.200 -0.132 0.000 0.974 75 S CB -0.170 62.969 63.200 -0.102 0.000 0.868 75 S HN 0.561 nan 8.310 nan 0.000 0.459 76 A N 1.493 124.171 122.820 -0.238 0.000 2.524 76 A HA 0.505 4.825 4.320 0.001 0.000 0.250 76 A C -0.596 176.866 177.584 -0.205 0.000 1.078 76 A CA -0.034 51.753 52.037 -0.417 0.000 0.761 76 A CB -0.619 17.798 19.000 -0.973 0.000 1.012 76 A HN 0.549 nan 8.150 nan 0.000 0.500 77 F N 5.633 125.384 119.950 -0.332 0.000 2.769 77 F HA 0.402 4.932 4.527 0.004 0.000 0.358 77 F C -1.954 173.680 175.800 -0.276 0.000 1.285 77 F CA -1.809 56.052 58.000 -0.232 0.000 1.199 77 F CB 2.039 40.957 39.000 -0.138 0.000 1.558 77 F HN 0.466 nan 8.300 nan 0.000 0.583 78 P HA 0.179 nan 4.420 nan 0.000 0.226 78 P C -1.202 175.683 177.300 -0.692 0.000 1.758 78 P CA 0.221 63.015 63.100 -0.510 0.000 0.896 78 P CB -0.574 30.893 31.700 -0.388 0.000 1.784 79 F N -0.280 119.597 119.950 -0.121 0.000 2.499 79 F HA 0.403 4.929 4.527 -0.000 0.000 0.333 79 F C 0.393 176.399 175.800 0.343 0.000 1.138 79 F CA -0.945 57.072 58.000 0.028 0.000 0.945 79 F CB 1.837 40.742 39.000 -0.159 0.000 1.181 79 F HN -0.225 nan 8.300 nan 0.000 0.435 80 Q N 5.253 125.314 119.800 0.434 0.000 2.314 80 Q HA 0.386 4.727 4.340 0.001 0.000 0.259 80 Q C -2.409 173.738 176.000 0.244 0.000 0.951 80 Q CA -2.231 53.780 55.803 0.347 0.000 0.909 80 Q CB 1.298 30.155 28.738 0.198 0.000 1.236 80 Q HN 0.236 nan 8.270 nan 0.000 0.444 81 P HA -0.030 nan 4.420 nan 0.000 0.266 81 P C 0.298 177.565 177.300 -0.055 0.000 1.193 81 P CA 0.751 63.729 63.100 -0.203 0.000 0.770 81 P CB 0.640 32.072 31.700 -0.447 0.000 0.836 82 G N 0.877 109.647 108.800 -0.051 0.000 2.147 82 G HA2 -0.175 3.786 3.960 0.001 0.000 0.244 82 G HA3 -0.175 3.786 3.960 0.001 0.000 0.244 82 G C 0.141 175.048 174.900 0.012 0.000 1.005 82 G CA 0.314 45.401 45.100 -0.022 0.000 0.713 82 G HN 0.951 nan 8.290 nan 0.000 0.515 83 S N -1.997 113.731 115.700 0.046 0.000 2.745 83 S HA 0.833 5.304 4.470 0.001 0.000 0.306 83 S C -0.456 174.183 174.600 0.066 0.000 1.137 83 S CA -0.484 57.754 58.200 0.063 0.000 0.900 83 S CB 2.841 66.102 63.200 0.101 0.000 1.176 83 S HN 1.003 nan 8.310 nan 0.000 0.520 84 V N 2.012 121.963 119.914 0.062 0.000 2.370 84 V HA 0.637 4.758 4.120 0.001 0.000 0.283 84 V C 0.066 176.227 176.094 0.112 0.000 1.023 84 V CA -0.446 61.884 62.300 0.050 0.000 0.857 84 V CB 0.726 32.555 31.823 0.010 0.000 0.985 84 V HN 0.924 nan 8.190 nan 0.000 0.443 85 V N 2.046 122.066 119.914 0.177 0.000 3.019 85 V HA 0.806 4.927 4.120 0.001 0.000 0.317 85 V C -0.626 175.605 176.094 0.229 0.000 1.094 85 V CA -0.744 61.708 62.300 0.254 0.000 1.000 85 V CB 2.132 34.227 31.823 0.454 0.000 1.060 85 V HN 0.890 nan 8.190 nan 0.000 0.443 86 E N 1.139 121.466 120.200 0.212 0.000 2.246 86 E HA 0.679 5.030 4.350 0.001 0.000 0.266 86 E C -1.926 174.765 176.600 0.152 0.000 0.880 86 E CA -0.625 55.866 56.400 0.150 0.000 0.762 86 E CB 2.347 32.095 29.700 0.079 0.000 1.180 86 E HN 0.739 nan 8.360 nan 0.000 0.416 87 V N 3.817 123.799 119.914 0.115 0.000 2.495 87 V HA 0.392 4.513 4.120 0.001 0.000 0.298 87 V C -0.507 175.548 176.094 -0.064 0.000 1.031 87 V CA -0.852 61.462 62.300 0.023 0.000 0.871 87 V CB 1.551 33.352 31.823 -0.037 0.000 0.988 87 V HN 0.834 nan 8.190 nan 0.000 0.432 88 C N 6.816 126.056 119.300 -0.101 0.000 2.379 88 C HA 0.757 5.218 4.460 0.001 0.000 0.323 88 C C -0.436 174.464 174.990 -0.150 0.000 1.262 88 C CA -0.414 58.542 59.018 -0.103 0.000 1.581 88 C CB -0.328 27.375 27.740 -0.063 0.000 2.221 88 C HN 0.816 nan 8.230 nan 0.000 0.497 89 I N 5.478 125.968 120.570 -0.132 0.000 2.533 89 I HA 0.531 4.702 4.170 0.001 0.000 0.290 89 I C -0.104 175.997 176.117 -0.026 0.000 1.056 89 I CA 0.095 61.320 61.300 -0.126 0.000 1.057 89 I CB 2.161 40.058 38.000 -0.171 0.000 1.240 89 I HN 0.760 nan 8.210 nan 0.000 0.423 90 S N 4.983 120.698 115.700 0.025 0.000 2.627 90 S HA 0.871 5.342 4.470 0.001 0.000 0.283 90 S C -0.899 173.847 174.600 0.243 0.000 1.127 90 S CA -0.687 57.592 58.200 0.132 0.000 0.863 90 S CB 2.664 65.902 63.200 0.063 0.000 1.121 90 S HN 0.575 nan 8.310 nan 0.000 0.479 91 F N -0.319 119.633 119.950 0.004 0.000 2.715 91 F HA 0.926 5.453 4.527 -0.000 0.000 0.318 91 F C -1.087 174.726 175.800 0.021 0.000 1.141 91 F CA -0.901 57.110 58.000 0.019 0.000 0.950 91 F CB 0.643 39.665 39.000 0.036 0.000 1.374 91 F HN 0.960 nan 8.300 nan 0.000 0.477 92 N N -1.431 117.110 118.700 -0.266 0.000 3.344 92 N HA 0.245 4.986 4.740 0.001 0.000 0.296 92 N C 0.034 175.455 175.510 -0.149 0.000 1.571 92 N CA -0.630 52.200 53.050 -0.367 0.000 0.844 92 N CB 0.417 38.802 38.487 -0.171 0.000 1.718 92 N HN 0.441 nan 8.380 nan 0.000 0.589 93 Q N -0.267 119.469 119.800 -0.107 0.000 2.045 93 Q HA -0.115 4.225 4.340 0.001 0.000 0.206 93 Q C 1.339 177.360 176.000 0.034 0.000 0.991 93 Q CA 2.909 58.702 55.803 -0.016 0.000 0.851 93 Q CB -1.354 27.369 28.738 -0.025 0.000 0.911 93 Q HN 0.837 nan 8.270 nan 0.000 0.418 94 T N 0.767 115.332 114.554 0.019 0.000 2.851 94 T HA -0.049 4.302 4.350 0.001 0.000 0.262 94 T C 0.265 174.995 174.700 0.051 0.000 1.043 94 T CA 1.481 63.598 62.100 0.028 0.000 1.140 94 T CB -0.089 68.787 68.868 0.014 0.000 0.872 94 T HN 0.553 nan 8.240 nan 0.000 0.446 95 D N -0.981 119.466 120.400 0.078 0.000 2.725 95 D HA 0.482 5.123 4.640 0.001 0.000 0.292 95 D C -1.738 174.663 176.300 0.169 0.000 1.288 95 D CA -0.906 53.163 54.000 0.115 0.000 0.784 95 D CB 0.300 41.145 40.800 0.076 0.000 1.308 95 D HN -0.043 nan 8.370 nan 0.000 0.429 96 L N -0.506 120.838 121.223 0.202 0.000 2.334 96 L HA 0.757 5.098 4.340 0.001 0.000 0.270 96 L C 0.017 176.943 176.870 0.093 0.000 1.018 96 L CA -0.347 54.606 54.840 0.189 0.000 0.811 96 L CB 2.107 44.280 42.059 0.191 0.000 1.271 96 L HN 0.504 nan 8.230 nan 0.000 0.443 97 T N 2.248 116.812 114.554 0.018 0.000 2.809 97 T HA 0.656 5.007 4.350 0.001 0.000 0.284 97 T C -0.534 174.046 174.700 -0.201 0.000 0.992 97 T CA -0.184 61.873 62.100 -0.072 0.000 0.957 97 T CB 0.804 69.654 68.868 -0.030 0.000 0.942 97 T HN 0.141 nan 8.240 nan 0.000 0.439 98 I N 3.359 123.672 120.570 -0.427 0.000 2.330 98 I HA 0.327 4.498 4.170 0.001 0.000 0.289 98 I C 0.282 176.162 176.117 -0.394 0.000 1.001 98 I CA -0.450 60.513 61.300 -0.562 0.000 1.193 98 I CB 1.045 38.430 38.000 -1.024 0.000 1.345 98 I HN 0.321 nan 8.210 nan 0.000 0.461 99 K N 6.904 127.174 120.400 -0.217 0.000 2.234 99 K HA 0.639 4.960 4.320 0.001 0.000 0.277 99 K C -0.764 175.812 176.600 -0.040 0.000 1.038 99 K CA -0.407 55.828 56.287 -0.087 0.000 0.888 99 K CB 1.169 33.635 32.500 -0.056 0.000 1.091 99 K HN 0.460 nan 8.250 nan 0.000 0.467 100 L N 3.987 125.236 121.223 0.044 0.000 2.335 100 L HA 0.562 4.903 4.340 0.001 0.000 0.268 100 L C -1.937 174.964 176.870 0.053 0.000 1.016 100 L CA -2.397 52.490 54.840 0.078 0.000 0.805 100 L CB 0.990 43.113 42.059 0.106 0.000 1.311 100 L HN 0.474 nan 8.230 nan 0.000 0.456 101 P HA 0.080 nan 4.420 nan 0.000 0.274 101 P C -0.907 176.428 177.300 0.058 0.000 1.256 101 P CA 0.026 63.135 63.100 0.014 0.000 0.795 101 P CB 0.516 32.211 31.700 -0.010 0.000 1.038 102 D N -0.996 119.424 120.400 0.034 0.000 3.068 102 D HA -0.148 4.493 4.640 0.001 0.000 0.218 102 D C 1.072 177.309 176.300 -0.106 0.000 1.145 102 D CA 1.907 55.914 54.000 0.013 0.000 0.896 102 D CB -1.884 38.982 40.800 0.110 0.000 1.105 102 D HN 0.814 nan 8.370 nan 0.000 0.423 103 G N -1.512 107.245 108.800 -0.072 0.000 2.184 103 G HA2 -0.391 3.570 3.960 0.001 0.000 0.264 103 G HA3 -0.391 3.570 3.960 0.001 0.000 0.264 103 G C 0.194 175.014 174.900 -0.134 0.000 0.975 103 G CA 0.460 45.485 45.100 -0.125 0.000 0.642 103 G HN 0.448 nan 8.290 nan 0.000 0.536 104 Y N 1.402 121.706 120.300 0.007 0.000 2.304 104 Y HA 0.514 5.065 4.550 0.002 0.000 0.327 104 Y C 0.891 176.826 175.900 0.059 0.000 1.209 104 Y CA 0.217 58.342 58.100 0.042 0.000 1.299 104 Y CB 0.942 39.428 38.460 0.043 0.000 1.249 104 Y HN 0.560 nan 8.280 nan 0.000 0.519 105 E N 2.358 122.732 120.200 0.291 0.000 2.378 105 E HA 0.527 4.878 4.350 0.001 0.000 0.283 105 E C -1.929 174.831 176.600 0.266 0.000 0.979 105 E CA -0.900 55.602 56.400 0.169 0.000 0.795 105 E CB 1.356 31.088 29.700 0.052 0.000 1.221 105 E HN 0.380 nan 8.360 nan 0.000 0.428 106 F N -0.114 119.900 119.950 0.106 0.000 2.675 106 F HA 0.770 5.298 4.527 0.003 0.000 0.324 106 F C -0.958 174.914 175.800 0.119 0.000 1.106 106 F CA -1.217 56.851 58.000 0.114 0.000 0.970 106 F CB 1.520 40.596 39.000 0.127 0.000 1.385 106 F HN 0.321 nan 8.300 nan 0.000 0.489 107 K N 0.516 121.134 120.400 0.364 0.000 2.328 107 K HA 0.631 4.952 4.320 0.001 0.000 0.246 107 K C -2.154 174.709 176.600 0.439 0.000 0.955 107 K CA -0.775 55.661 56.287 0.250 0.000 0.817 107 K CB 2.691 35.290 32.500 0.164 0.000 1.208 107 K HN 0.640 nan 8.250 nan 0.000 0.432 108 F N 3.521 123.570 119.950 0.165 0.000 2.561 108 F HA 0.356 4.883 4.527 0.001 0.000 0.313 108 F C -2.440 173.437 175.800 0.128 0.000 1.126 108 F CA -2.255 55.855 58.000 0.184 0.000 0.918 108 F CB 1.592 40.718 39.000 0.211 0.000 1.199 108 F HN 0.327 nan 8.300 nan 0.000 0.444 109 P HA -0.014 nan 4.420 nan 0.000 0.267 109 P C -0.896 176.323 177.300 -0.135 0.000 1.200 109 P CA -0.015 62.938 63.100 -0.245 0.000 0.772 109 P CB 0.691 32.200 31.700 -0.318 0.000 0.855 110 N N 2.640 121.349 118.700 0.014 0.000 2.868 110 N HA 0.070 4.811 4.740 0.001 0.000 0.252 110 N C 1.045 176.583 175.510 0.047 0.000 1.130 110 N CA -0.229 52.879 53.050 0.096 0.000 1.026 110 N CB -0.276 38.311 38.487 0.167 0.000 1.335 110 N HN 0.212 nan 8.380 nan 0.000 0.516 111 R N 1.222 121.734 120.500 0.020 0.000 2.189 111 R HA -0.022 4.319 4.340 0.001 0.000 0.223 111 R C 0.920 177.244 176.300 0.040 0.000 1.092 111 R CA 0.810 56.917 56.100 0.012 0.000 0.989 111 R CB 0.135 30.441 30.300 0.009 0.000 0.876 111 R HN 0.315 nan 8.270 nan 0.000 0.457 112 L N 0.627 121.887 121.223 0.063 0.000 2.446 112 L HA 0.060 4.401 4.340 0.001 0.000 0.219 112 L C 0.008 176.914 176.870 0.060 0.000 1.116 112 L CA 0.720 55.593 54.840 0.055 0.000 0.844 112 L CB -0.250 41.842 42.059 0.054 0.000 0.970 112 L HN 0.200 nan 8.230 nan 0.000 0.457 113 N N -0.155 118.593 118.700 0.080 0.000 2.754 113 N HA -0.195 4.546 4.740 0.001 0.000 0.248 113 N C -0.370 175.210 175.510 0.116 0.000 1.093 113 N CA 0.316 53.420 53.050 0.090 0.000 0.699 113 N CB -1.500 37.022 38.487 0.058 0.000 1.016 113 N HN 0.068 nan 8.380 nan 0.000 0.552 114 L N 1.275 122.587 121.223 0.149 0.000 2.410 114 L HA 0.073 4.414 4.340 0.001 0.000 0.273 114 L C 1.706 178.774 176.870 0.331 0.000 1.152 114 L CA 0.763 55.701 54.840 0.163 0.000 0.855 114 L CB 0.490 42.592 42.059 0.071 0.000 1.129 114 L HN 0.109 nan 8.230 nan 0.000 0.463 115 E N 2.385 122.738 120.200 0.254 0.000 2.479 115 E HA 0.400 4.751 4.350 0.001 0.000 0.193 115 E C -0.224 176.607 176.600 0.385 0.000 1.049 115 E CA 0.174 56.732 56.400 0.263 0.000 0.870 115 E CB 0.475 30.250 29.700 0.125 0.000 0.944 115 E HN 0.637 nan 8.360 nan 0.000 0.492 116 A N 0.921 123.966 122.820 0.375 0.000 2.594 116 A HA 0.493 4.813 4.320 0.001 0.000 0.296 116 A C -1.460 176.156 177.584 0.054 0.000 1.056 116 A CA -0.697 51.528 52.037 0.313 0.000 0.693 116 A CB 0.982 20.092 19.000 0.183 0.000 1.278 116 A HN 0.082 nan 8.150 nan 0.000 0.408 117 I N 1.824 122.367 120.570 -0.046 0.000 2.330 117 I HA 0.269 4.440 4.170 0.001 0.000 0.289 117 I C 0.128 176.262 176.117 0.028 0.000 1.001 117 I CA -0.378 60.858 61.300 -0.107 0.000 1.193 117 I CB 1.694 39.541 38.000 -0.255 0.000 1.345 117 I HN 0.825 nan 8.210 nan 0.000 0.461 118 N N 4.382 123.122 118.700 0.066 0.000 2.184 118 N HA 0.104 4.844 4.740 0.001 0.000 0.206 118 N C -0.838 174.775 175.510 0.171 0.000 1.151 118 N CA -0.177 52.933 53.050 0.101 0.000 0.878 118 N CB 0.637 39.175 38.487 0.084 0.000 1.014 118 N HN 0.495 nan 8.380 nan 0.000 0.512 119 Y N 0.788 121.094 120.300 0.010 0.000 2.524 119 Y HA 0.657 5.208 4.550 0.003 0.000 0.347 119 Y C -1.858 174.056 175.900 0.023 0.000 1.005 119 Y CA -1.493 56.618 58.100 0.019 0.000 1.025 119 Y CB 1.371 39.835 38.460 0.007 0.000 1.275 119 Y HN -0.139 nan 8.280 nan 0.000 0.460 120 L N 4.784 125.591 121.223 -0.692 0.000 2.565 120 L HA 0.763 5.104 4.340 0.001 0.000 0.261 120 L C -1.759 174.736 176.870 -0.626 0.000 0.932 120 L CA -0.086 54.475 54.840 -0.465 0.000 0.878 120 L CB 2.105 44.054 42.059 -0.183 0.000 1.333 120 L HN 0.673 nan 8.230 nan 0.000 0.409 121 S N 3.190 118.680 115.700 -0.351 0.000 2.564 121 S HA 1.026 5.497 4.470 0.001 0.000 0.274 121 S C -0.796 173.814 174.600 0.017 0.000 1.124 121 S CA -0.165 57.937 58.200 -0.163 0.000 0.869 121 S CB 1.765 64.932 63.200 -0.055 0.000 1.105 121 S HN 1.402 nan 8.310 nan 0.000 0.472 122 A N 0.892 123.755 122.820 0.072 0.000 2.356 122 A HA 1.047 5.368 4.320 0.001 0.000 0.323 122 A C 0.242 177.933 177.584 0.177 0.000 1.119 122 A CA -0.465 51.670 52.037 0.164 0.000 0.790 122 A CB 1.345 20.471 19.000 0.210 0.000 1.273 122 A HN 1.868 nan 8.150 nan 0.000 0.452 123 G N -1.340 107.595 108.800 0.226 0.000 2.649 123 G HA2 0.800 4.761 3.960 0.001 0.000 0.290 123 G HA3 0.800 4.761 3.960 0.001 0.000 0.290 123 G C 0.078 175.124 174.900 0.242 0.000 1.426 123 G CA 0.281 45.502 45.100 0.202 0.000 0.794 123 G HN 2.469 nan 8.290 nan 0.000 0.483 124 G N -0.455 108.466 108.800 0.201 0.000 2.681 124 G HA2 -0.095 3.866 3.960 0.001 0.000 0.220 124 G HA3 -0.095 3.866 3.960 0.001 0.000 0.220 124 G C -0.417 174.618 174.900 0.225 0.000 1.353 124 G CA 0.040 45.269 45.100 0.214 0.000 0.872 124 G HN 0.899 nan 8.290 nan 0.000 0.557 125 D N 0.648 121.186 120.400 0.231 0.000 2.600 125 D HA 0.436 5.077 4.640 0.001 0.000 0.226 125 D C -0.328 176.107 176.300 0.225 0.000 1.119 125 D CA 0.914 55.021 54.000 0.179 0.000 1.051 125 D CB -0.088 40.793 40.800 0.135 0.000 1.106 125 D HN 0.344 nan 8.370 nan 0.000 0.491 126 F N 0.963 120.890 119.950 -0.039 0.000 2.641 126 F HA 0.331 4.858 4.527 -0.000 0.000 0.308 126 F C -1.353 174.378 175.800 -0.115 0.000 1.105 126 F CA -1.159 56.727 58.000 -0.191 0.000 0.964 126 F CB 2.009 40.818 39.000 -0.318 0.000 1.294 126 F HN -0.244 nan 8.300 nan 0.000 0.442 127 K N 6.484 126.508 120.400 -0.627 0.000 2.545 127 K HA 0.476 4.797 4.320 0.001 0.000 0.252 127 K C -1.346 174.838 176.600 -0.694 0.000 0.948 127 K CA -0.641 55.368 56.287 -0.463 0.000 0.827 127 K CB 1.041 33.378 32.500 -0.272 0.000 1.128 127 K HN 0.551 nan 8.250 nan 0.000 0.429 128 I N 4.667 124.953 120.570 -0.474 0.000 2.618 128 I HA 0.007 4.177 4.170 0.001 0.000 0.284 128 I C 0.981 176.945 176.117 -0.255 0.000 1.146 128 I CA 0.272 61.349 61.300 -0.372 0.000 1.425 128 I CB 0.850 38.755 38.000 -0.158 0.000 1.383 128 I HN 0.673 nan 8.210 nan 0.000 0.562 129 K N 3.696 123.959 120.400 -0.229 0.000 2.399 129 K HA 0.198 4.519 4.320 0.001 0.000 0.196 129 K C -0.073 176.470 176.600 -0.096 0.000 1.103 129 K CA 0.352 56.550 56.287 -0.149 0.000 0.986 129 K CB 0.602 33.013 32.500 -0.148 0.000 0.952 129 K HN 0.679 nan 8.250 nan 0.000 0.541 130 C N 0.260 119.506 119.300 -0.091 0.000 3.181 130 C HA 0.556 5.017 4.460 0.001 0.000 0.362 130 C C -1.714 173.232 174.990 -0.073 0.000 1.125 130 C CA -0.565 58.415 59.018 -0.063 0.000 1.265 130 C CB 1.173 28.884 27.740 -0.049 0.000 1.632 130 C HN 0.009 nan 8.230 nan 0.000 0.525 131 V N 4.439 124.305 119.914 -0.081 0.000 2.482 131 V HA 0.833 4.954 4.120 0.001 0.000 0.295 131 V C 0.273 176.234 176.094 -0.221 0.000 1.026 131 V CA 0.088 62.289 62.300 -0.166 0.000 0.856 131 V CB 1.393 33.132 31.823 -0.140 0.000 1.001 131 V HN 1.256 nan 8.190 nan 0.000 0.424 132 A N 4.797 127.426 122.820 -0.318 0.000 2.374 132 A HA 0.956 5.277 4.320 0.001 0.000 0.317 132 A C -1.299 176.019 177.584 -0.442 0.000 1.094 132 A CA -0.419 51.473 52.037 -0.241 0.000 0.765 132 A CB 1.155 20.100 19.000 -0.091 0.000 1.268 132 A HN 0.617 nan 8.150 nan 0.000 0.438 133 F N 1.181 121.135 119.950 0.007 0.000 2.402 133 F HA 0.533 5.060 4.527 0.000 0.000 0.355 133 F C 0.535 176.342 175.800 0.012 0.000 1.123 133 F CA 0.050 58.057 58.000 0.012 0.000 1.021 133 F CB 1.724 40.732 39.000 0.013 0.000 1.160 133 F HN 0.690 nan 8.300 nan 0.000 0.451 134 E N 0.000 120.280 120.200 0.133 0.000 2.725 134 E HA 0.000 4.351 4.350 0.001 0.000 0.291 134 E CA 0.000 56.451 56.400 0.085 0.000 0.976 134 E CB 0.000 29.723 29.700 0.038 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440