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 3odl_1_O DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 V N 1.920 121.853 119.914 0.031 0.000 2.637 2 V HA 0.177 4.297 4.120 -0.000 0.000 0.296 2 V C 0.317 176.440 176.094 0.048 0.000 1.046 2 V CA -0.486 61.837 62.300 0.038 0.000 1.066 2 V CB 0.459 32.301 31.823 0.031 0.000 0.968 2 V HN 0.714 nan 8.190 nan 0.000 0.483 3 N N 5.625 124.363 118.700 0.063 0.000 2.468 3 N HA 0.189 4.929 4.740 -0.000 0.000 0.265 3 N C -2.144 173.397 175.510 0.052 0.000 1.199 3 N CA -1.000 52.095 53.050 0.074 0.000 0.928 3 N CB 0.491 39.047 38.487 0.114 0.000 1.059 3 N HN 0.518 nan 8.380 nan 0.000 0.467 4 P HA 0.151 nan 4.420 nan 0.000 0.274 4 P C -0.665 176.662 177.300 0.045 0.000 1.237 4 P CA -0.184 62.944 63.100 0.047 0.000 0.793 4 P CB 0.708 32.438 31.700 0.051 0.000 0.977 5 T N 0.857 115.447 114.554 0.061 0.000 2.807 5 T HA 0.489 4.839 4.350 -0.000 0.000 0.279 5 T C 0.033 174.810 174.700 0.129 0.000 0.993 5 T CA -0.482 61.664 62.100 0.077 0.000 0.970 5 T CB 1.129 70.034 68.868 0.061 0.000 0.950 5 T HN 0.386 nan 8.240 nan 0.000 0.441 6 V N 0.871 120.887 119.914 0.171 0.000 3.046 6 V HA 1.000 5.120 4.120 -0.000 0.000 0.316 6 V C -1.095 175.164 176.094 0.274 0.000 1.104 6 V CA -1.460 60.958 62.300 0.196 0.000 1.006 6 V CB 1.687 33.595 31.823 0.141 0.000 1.058 6 V HN 0.829 nan 8.190 nan 0.000 0.440 7 F N 0.110 120.154 119.950 0.156 0.000 2.576 7 F HA 0.918 5.445 4.527 0.000 0.000 0.313 7 F C -1.780 174.251 175.800 0.387 0.000 1.078 7 F CA -1.357 56.727 58.000 0.139 0.000 0.921 7 F CB 1.841 40.893 39.000 0.086 0.000 1.232 7 F HN 0.421 nan 8.300 nan 0.000 0.459 8 F N 1.643 121.809 119.950 0.360 0.000 2.482 8 F HA 0.380 4.907 4.527 -0.000 0.000 0.331 8 F C -0.469 175.545 175.800 0.358 0.000 1.115 8 F CA -1.532 56.650 58.000 0.303 0.000 0.955 8 F CB 1.593 40.848 39.000 0.425 0.000 1.136 8 F HN 0.463 nan 8.300 nan 0.000 0.452 9 D N 4.346 125.058 120.400 0.520 0.000 2.396 9 D HA 0.256 4.896 4.640 -0.000 0.000 0.225 9 D C 0.189 176.641 176.300 0.254 0.000 1.121 9 D CA -0.077 54.133 54.000 0.351 0.000 0.853 9 D CB 1.291 42.278 40.800 0.312 0.000 1.043 9 D HN 0.088 nan 8.370 nan 0.000 0.500 10 I N 1.743 122.449 120.570 0.227 0.000 2.428 10 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 10 I C 0.705 176.889 176.117 0.112 0.000 1.019 10 I CA -0.766 60.643 61.300 0.181 0.000 1.351 10 I CB 0.788 38.888 38.000 0.168 0.000 1.412 10 I HN 0.231 nan 8.210 nan 0.000 0.513 11 A N 6.341 129.211 122.820 0.083 0.000 2.380 11 A HA 0.792 5.112 4.320 -0.000 0.000 0.315 11 A C -0.936 176.636 177.584 -0.019 0.000 1.101 11 A CA -0.518 51.540 52.037 0.035 0.000 0.771 11 A CB 1.714 20.733 19.000 0.032 0.000 1.287 11 A HN 0.393 nan 8.150 nan 0.000 0.436 12 V N 2.196 122.067 119.914 -0.072 0.000 2.407 12 V HA 0.351 4.471 4.120 -0.000 0.000 0.291 12 V C -0.472 175.532 176.094 -0.150 0.000 1.018 12 V CA -0.320 61.861 62.300 -0.198 0.000 0.842 12 V CB 0.985 32.599 31.823 -0.349 0.000 0.996 12 V HN 0.992 nan 8.190 nan 0.000 0.426 13 D N 4.423 124.740 120.400 -0.138 0.000 2.737 13 D HA -0.211 4.429 4.640 -0.000 0.000 0.233 13 D C 1.391 177.663 176.300 -0.047 0.000 1.155 13 D CA 2.010 55.960 54.000 -0.083 0.000 0.667 13 D CB -0.991 39.758 40.800 -0.084 0.000 1.060 13 D HN 1.391 nan 8.370 nan 0.000 0.427 14 G N -0.448 108.331 108.800 -0.034 0.000 2.217 14 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.246 14 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.246 14 G C 0.095 174.991 174.900 -0.006 0.000 0.990 14 G CA 0.366 45.458 45.100 -0.014 0.000 0.627 14 G HN 0.548 nan 8.290 nan 0.000 0.522 15 E N 1.781 121.972 120.200 -0.014 0.000 2.167 15 E HA 0.447 4.797 4.350 -0.000 0.000 0.284 15 E C -2.440 174.166 176.600 0.010 0.000 1.016 15 E CA -2.205 54.194 56.400 -0.001 0.000 0.817 15 E CB 1.216 30.915 29.700 -0.003 0.000 1.080 15 E HN 0.110 nan 8.360 nan 0.000 0.397 16 P HA -0.070 nan 4.420 nan 0.000 0.264 16 P C -0.064 177.262 177.300 0.043 0.000 1.193 16 P CA 0.105 63.229 63.100 0.039 0.000 0.763 16 P CB 0.623 32.346 31.700 0.038 0.000 0.810 17 L N 3.410 124.667 121.223 0.056 0.000 2.349 17 L HA 0.556 4.896 4.340 -0.000 0.000 0.200 17 L C 0.848 177.756 176.870 0.064 0.000 1.064 17 L CA 1.693 56.572 54.840 0.066 0.000 0.821 17 L CB -0.403 41.703 42.059 0.079 0.000 1.027 17 L HN 0.607 nan 8.230 nan 0.000 0.476 18 G N -0.638 108.205 108.800 0.072 0.000 2.324 18 G HA2 0.227 4.187 3.960 -0.000 0.000 0.293 18 G HA3 0.227 4.187 3.960 -0.000 0.000 0.293 18 G C -1.621 173.333 174.900 0.091 0.000 1.297 18 G CA -0.679 44.459 45.100 0.063 0.000 0.853 18 G HN 0.203 nan 8.290 nan 0.000 0.535 19 R N -0.280 120.260 120.500 0.067 0.000 2.393 19 R HA 0.692 5.032 4.340 -0.000 0.000 0.310 19 R C -0.950 175.373 176.300 0.037 0.000 0.968 19 R CA -0.511 55.645 56.100 0.095 0.000 0.867 19 R CB 1.669 31.994 30.300 0.043 0.000 1.124 19 R HN 0.430 nan 8.270 nan 0.000 0.450 20 V N 3.720 123.666 119.914 0.052 0.000 2.459 20 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 20 V C -0.217 175.647 176.094 -0.383 0.000 1.029 20 V CA -0.667 61.515 62.300 -0.198 0.000 0.874 20 V CB 1.515 33.206 31.823 -0.221 0.000 0.985 20 V HN 0.947 nan 8.190 nan 0.000 0.438 21 S N 4.257 119.641 115.700 -0.526 0.000 2.532 21 S HA 0.875 5.345 4.470 -0.000 0.000 0.301 21 S C -1.182 172.985 174.600 -0.721 0.000 1.083 21 S CA -0.559 57.373 58.200 -0.446 0.000 1.025 21 S CB 1.526 64.646 63.200 -0.134 0.000 1.056 21 S HN 0.352 nan 8.310 nan 0.000 0.494 22 F N 0.562 120.433 119.950 -0.132 0.000 2.540 22 F HA 0.499 5.026 4.527 0.000 0.000 0.317 22 F C 0.273 175.948 175.800 -0.208 0.000 1.104 22 F CA -0.800 57.063 58.000 -0.228 0.000 0.913 22 F CB 1.817 40.609 39.000 -0.347 0.000 1.170 22 F HN 0.723 nan 8.300 nan 0.000 0.450 23 E N 3.845 123.985 120.200 -0.100 0.000 2.259 23 E HA 0.438 4.788 4.350 -0.000 0.000 0.281 23 E C -1.371 174.959 176.600 -0.449 0.000 1.027 23 E CA -0.419 55.872 56.400 -0.182 0.000 0.838 23 E CB 0.860 30.485 29.700 -0.125 0.000 1.066 23 E HN 0.621 nan 8.360 nan 0.000 0.401 24 L N 4.884 125.934 121.223 -0.287 0.000 2.282 24 L HA 0.309 4.649 4.340 -0.000 0.000 0.288 24 L C -0.428 176.341 176.870 -0.169 0.000 1.033 24 L CA -0.910 53.745 54.840 -0.308 0.000 0.807 24 L CB 0.718 42.754 42.059 -0.038 0.000 1.209 24 L HN 0.608 nan 8.230 nan 0.000 0.423 25 F N 2.243 122.205 119.950 0.020 0.000 2.666 25 F HA 0.172 4.699 4.527 -0.000 0.000 0.362 25 F C 1.537 177.362 175.800 0.042 0.000 1.190 25 F CA -0.527 57.483 58.000 0.017 0.000 1.328 25 F CB -0.572 38.421 39.000 -0.011 0.000 1.682 25 F HN 0.603 nan 8.300 nan 0.000 0.623 26 A N 0.596 123.527 122.820 0.184 0.000 2.131 26 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 26 A C 2.059 179.706 177.584 0.104 0.000 1.158 26 A CA 1.721 53.831 52.037 0.123 0.000 0.665 26 A CB -0.515 18.538 19.000 0.087 0.000 0.795 26 A HN 0.555 nan 8.150 nan 0.000 0.460 27 D N -1.302 119.168 120.400 0.117 0.000 2.349 27 D HA -0.039 4.601 4.640 -0.000 0.000 0.224 27 D C 1.250 177.580 176.300 0.050 0.000 1.029 27 D CA 0.613 54.655 54.000 0.070 0.000 0.879 27 D CB 0.033 40.866 40.800 0.055 0.000 0.906 27 D HN 0.336 nan 8.370 nan 0.000 0.528 28 K N 0.087 120.534 120.400 0.078 0.000 2.380 28 K HA 0.138 4.458 4.320 -0.000 0.000 0.200 28 K C 0.740 177.376 176.600 0.059 0.000 1.201 28 K CA 0.564 56.880 56.287 0.049 0.000 0.916 28 K CB 1.625 34.143 32.500 0.030 0.000 1.187 28 K HN 0.147 nan 8.250 nan 0.000 0.498 29 V N 0.788 120.764 119.914 0.102 0.000 2.384 29 V HA 0.275 4.395 4.120 -0.000 0.000 0.257 29 V C -2.252 173.897 176.094 0.091 0.000 0.969 29 V CA -1.471 60.882 62.300 0.088 0.000 0.910 29 V CB 1.262 33.155 31.823 0.118 0.000 1.150 29 V HN -0.131 nan 8.190 nan 0.000 0.481 30 P HA -0.164 nan 4.420 nan 0.000 0.217 30 P C 1.494 178.820 177.300 0.044 0.000 1.150 30 P CA 1.496 64.628 63.100 0.053 0.000 0.832 30 P CB 0.599 32.318 31.700 0.031 0.000 0.787 31 K N -0.380 120.028 120.400 0.013 0.000 2.057 31 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 31 K C 1.969 178.597 176.600 0.046 0.000 1.050 31 K CA 1.800 58.068 56.287 -0.031 0.000 0.935 31 K CB -0.485 31.904 32.500 -0.185 0.000 0.715 31 K HN -0.008 nan 8.250 nan 0.000 0.439 32 T N 0.730 115.340 114.554 0.094 0.000 2.777 32 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 32 T C 1.898 176.560 174.700 -0.063 0.000 1.040 32 T CA 1.179 63.334 62.100 0.091 0.000 1.141 32 T CB -0.314 68.590 68.868 0.061 0.000 0.868 32 T HN 0.392 nan 8.240 nan 0.000 0.444 33 A N 1.691 124.537 122.820 0.044 0.000 1.883 33 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 33 A C 2.226 179.867 177.584 0.094 0.000 1.186 33 A CA 2.102 54.205 52.037 0.111 0.000 0.624 33 A CB -0.676 18.405 19.000 0.134 0.000 0.822 33 A HN 0.483 nan 8.150 nan 0.000 0.444 34 E N 0.576 120.814 120.200 0.063 0.000 2.110 34 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 34 E C 1.791 178.361 176.600 -0.049 0.000 0.988 34 E CA 1.718 58.135 56.400 0.028 0.000 0.804 34 E CB -0.447 29.285 29.700 0.054 0.000 0.745 34 E HN 0.634 nan 8.360 nan 0.000 0.458 35 N N -0.676 117.985 118.700 -0.066 0.000 2.025 35 N HA -0.204 4.536 4.740 -0.000 0.000 0.194 35 N C 1.648 177.110 175.510 -0.079 0.000 1.044 35 N CA 1.760 54.697 53.050 -0.189 0.000 0.851 35 N CB -0.632 37.769 38.487 -0.143 0.000 1.036 35 N HN 0.278 nan 8.380 nan 0.000 0.422 36 F N 1.298 121.176 119.950 -0.121 0.000 2.134 36 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 36 F C 2.614 178.401 175.800 -0.023 0.000 1.097 36 F CA 1.295 59.291 58.000 -0.008 0.000 1.264 36 F CB -0.286 38.725 39.000 0.017 0.000 1.001 36 F HN 0.037 nan 8.300 nan 0.000 0.479 37 R N 0.374 120.943 120.500 0.114 0.000 2.073 37 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 37 R C 2.340 178.554 176.300 -0.144 0.000 1.134 37 R CA 1.471 57.577 56.100 0.011 0.000 0.952 37 R CB -0.751 29.571 30.300 0.037 0.000 0.850 37 R HN 0.366 nan 8.270 nan 0.000 0.433 38 A N 1.087 123.791 122.820 -0.194 0.000 1.902 38 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 38 A C 2.249 179.585 177.584 -0.413 0.000 1.181 38 A CA 1.157 53.022 52.037 -0.287 0.000 0.623 38 A CB -0.485 18.326 19.000 -0.316 0.000 0.818 38 A HN 0.350 nan 8.150 nan 0.000 0.443 39 L N -0.550 120.369 121.223 -0.506 0.000 2.201 39 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 39 L C 2.710 179.135 176.870 -0.742 0.000 1.105 39 L CA 1.189 55.552 54.840 -0.796 0.000 0.775 39 L CB -0.318 41.037 42.059 -1.174 0.000 0.913 39 L HN 0.296 nan 8.230 nan 0.000 0.440 40 S N -0.745 114.668 115.700 -0.478 0.000 2.387 40 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 40 S C 2.093 176.556 174.600 -0.228 0.000 1.026 40 S CA 1.752 59.818 58.200 -0.222 0.000 0.972 40 S CB -0.219 62.883 63.200 -0.163 0.000 0.814 40 S HN 0.643 nan 8.310 nan 0.000 0.477 41 T N -1.623 112.788 114.554 -0.238 0.000 3.014 41 T HA 0.288 4.638 4.350 -0.000 0.000 0.263 41 T C 1.629 176.194 174.700 -0.225 0.000 1.078 41 T CA 1.075 63.058 62.100 -0.194 0.000 1.135 41 T CB -0.352 68.427 68.868 -0.149 0.000 0.895 41 T HN 0.565 nan 8.240 nan 0.000 0.480 42 G N 2.248 110.856 108.800 -0.319 0.000 2.148 42 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 42 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 42 G C 0.677 175.373 174.900 -0.340 0.000 0.981 42 G CA 0.666 45.550 45.100 -0.359 0.000 0.670 42 G HN 0.794 nan 8.290 nan 0.000 0.528 43 E N 0.070 120.084 120.200 -0.310 0.000 2.160 43 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 43 E C 1.897 178.316 176.600 -0.301 0.000 0.991 43 E CA 1.116 57.364 56.400 -0.253 0.000 0.810 43 E CB -0.196 29.383 29.700 -0.202 0.000 0.742 43 E HN 0.413 nan 8.360 nan 0.000 0.466 44 K N -0.014 120.107 120.400 -0.465 0.000 2.366 44 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 44 K C 1.421 177.734 176.600 -0.477 0.000 1.044 44 K CA 0.909 56.878 56.287 -0.530 0.000 0.973 44 K CB 0.617 32.623 32.500 -0.822 0.000 0.767 44 K HN 0.453 nan 8.250 nan 0.000 0.475 45 G N 1.246 109.779 108.800 -0.444 0.000 2.192 45 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.193 45 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.193 45 G C -0.000 174.828 174.900 -0.120 0.000 0.999 45 G CA -0.024 44.949 45.100 -0.212 0.000 0.659 45 G HN 0.313 nan 8.290 nan 0.000 0.503 46 F N -1.520 118.293 119.950 -0.228 0.000 2.662 46 F HA 0.902 5.429 4.527 0.000 0.000 0.312 46 F C 0.492 175.895 175.800 -0.661 0.000 1.113 46 F CA -0.567 57.219 58.000 -0.356 0.000 0.951 46 F CB 1.252 40.137 39.000 -0.191 0.000 1.344 46 F HN 1.125 nan 8.300 nan 0.000 0.462 47 G N 0.080 108.332 108.800 -0.913 0.000 2.368 47 G HA2 0.110 4.070 3.960 -0.000 0.000 0.269 47 G HA3 0.110 4.070 3.960 -0.000 0.000 0.269 47 G C -1.359 172.975 174.900 -0.943 0.000 1.291 47 G CA -0.529 43.863 45.100 -1.180 0.000 0.903 47 G HN 0.613 nan 8.290 nan 0.000 0.483 48 Y N 0.797 120.820 120.300 -0.462 0.000 2.519 48 Y HA 0.296 4.846 4.550 -0.000 0.000 0.287 48 Y C 1.888 177.641 175.900 -0.245 0.000 1.128 48 Y CA 0.444 58.371 58.100 -0.288 0.000 1.282 48 Y CB 0.024 38.286 38.460 -0.331 0.000 1.027 48 Y HN 0.359 nan 8.280 nan 0.000 0.551 49 K N 0.483 120.823 120.400 -0.101 0.000 2.453 49 K HA 0.197 4.517 4.320 -0.000 0.000 0.280 49 K C 1.170 177.758 176.600 -0.019 0.000 1.045 49 K CA 1.108 57.351 56.287 -0.073 0.000 1.059 49 K CB -0.222 32.230 32.500 -0.081 0.000 0.901 49 K HN 0.521 nan 8.250 nan 0.000 0.475 50 G N 2.306 111.105 108.800 -0.002 0.000 2.217 50 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.246 50 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.246 50 G C 0.088 175.025 174.900 0.061 0.000 0.990 50 G CA 0.381 45.497 45.100 0.026 0.000 0.627 50 G HN 0.844 nan 8.290 nan 0.000 0.522 51 S N -0.297 115.456 115.700 0.090 0.000 2.624 51 S HA 0.665 5.135 4.470 -0.000 0.000 0.263 51 S C 0.830 175.470 174.600 0.065 0.000 1.287 51 S CA 0.138 58.437 58.200 0.165 0.000 0.990 51 S CB 1.640 64.971 63.200 0.218 0.000 0.950 51 S HN 1.839 nan 8.310 nan 0.000 0.561 52 C N -0.382 118.976 119.300 0.097 0.000 2.630 52 C HA 0.829 5.289 4.460 -0.000 0.000 0.346 52 C C -0.634 174.339 174.990 -0.029 0.000 1.245 52 C CA -1.318 57.749 59.018 0.081 0.000 1.804 52 C CB -0.291 27.522 27.740 0.122 0.000 2.279 52 C HN 0.726 nan 8.230 nan 0.000 0.498 53 F N 2.469 122.446 119.950 0.045 0.000 2.368 53 F HA 0.320 4.847 4.527 -0.000 0.000 0.362 53 F C 1.985 177.782 175.800 -0.005 0.000 1.137 53 F CA -0.151 57.840 58.000 -0.015 0.000 1.161 53 F CB 0.247 39.241 39.000 -0.010 0.000 1.265 53 F HN 0.796 nan 8.300 nan 0.000 0.530 54 H N 1.949 121.067 119.070 0.080 0.000 2.548 54 H HA 0.181 4.737 4.556 -0.000 0.000 0.268 54 H C 0.327 175.700 175.328 0.075 0.000 0.975 54 H CA 0.178 56.267 56.048 0.068 0.000 1.195 54 H CB 0.388 30.169 29.762 0.030 0.000 1.397 54 H HN 0.476 nan 8.280 nan 0.000 0.572 55 R N 0.876 121.182 120.500 -0.323 0.000 2.539 55 R HA 0.466 4.806 4.340 -0.000 0.000 0.295 55 R C -1.768 174.476 176.300 -0.094 0.000 1.138 55 R CA -0.338 55.645 56.100 -0.194 0.000 0.936 55 R CB 1.048 31.165 30.300 -0.305 0.000 1.182 55 R HN 0.109 nan 8.270 nan 0.000 0.459 56 I N 6.244 126.815 120.570 0.003 0.000 2.447 56 I HA 0.407 4.577 4.170 -0.000 0.000 0.287 56 I C -0.510 175.640 176.117 0.054 0.000 1.023 56 I CA -0.807 60.509 61.300 0.026 0.000 1.083 56 I CB 2.172 40.206 38.000 0.056 0.000 1.245 56 I HN 0.505 nan 8.210 nan 0.000 0.434 57 I N 7.940 128.552 120.570 0.069 0.000 2.420 57 I HA 0.323 4.493 4.170 -0.000 0.000 0.282 57 I C -2.409 173.802 176.117 0.157 0.000 1.019 57 I CA -2.015 59.372 61.300 0.145 0.000 1.130 57 I CB 1.710 39.880 38.000 0.285 0.000 1.262 57 I HN 0.183 nan 8.210 nan 0.000 0.454 58 P HA 0.016 nan 4.420 nan 0.000 0.262 58 P C 0.966 178.344 177.300 0.130 0.000 1.182 58 P CA 0.888 64.043 63.100 0.091 0.000 0.761 58 P CB 0.571 32.302 31.700 0.051 0.000 0.795 59 G N 1.444 110.324 108.800 0.134 0.000 2.179 59 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 59 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 59 G C 0.275 175.348 174.900 0.288 0.000 0.977 59 G CA 0.254 45.451 45.100 0.161 0.000 0.641 59 G HN 0.517 nan 8.290 nan 0.000 0.533 60 F N 0.399 120.409 119.950 0.101 0.000 2.043 60 F HA 0.743 5.270 4.527 0.000 0.000 0.236 60 F C 0.465 176.345 175.800 0.133 0.000 1.117 60 F CA 1.518 59.602 58.000 0.140 0.000 1.263 60 F CB 0.202 39.277 39.000 0.124 0.000 1.642 60 F HN 0.552 nan 8.300 nan 0.000 0.518 61 M N -0.278 119.218 119.600 -0.173 0.000 2.895 61 M HA 0.483 4.963 4.480 -0.000 0.000 0.271 61 M C -2.025 174.200 176.300 -0.126 0.000 1.174 61 M CA -1.178 53.983 55.300 -0.233 0.000 0.816 61 M CB 1.592 33.905 32.600 -0.477 0.000 1.647 61 M HN -0.027 nan 8.290 nan 0.000 0.506 62 C N 1.455 120.756 119.300 0.003 0.000 2.298 62 C HA 0.777 5.237 4.460 -0.000 0.000 0.323 62 C C -0.533 174.584 174.990 0.213 0.000 1.284 62 C CA -0.372 58.688 59.018 0.068 0.000 1.577 62 C CB 0.890 28.606 27.740 -0.040 0.000 2.249 62 C HN 0.858 nan 8.230 nan 0.000 0.497 63 Q N 1.988 121.841 119.800 0.088 0.000 2.307 63 Q HA 0.641 4.981 4.340 -0.000 0.000 0.262 63 Q C 0.005 175.820 176.000 -0.309 0.000 0.961 63 Q CA -0.009 55.728 55.803 -0.110 0.000 0.882 63 Q CB 1.444 30.021 28.738 -0.268 0.000 1.264 63 Q HN 0.987 nan 8.270 nan 0.000 0.446 64 G N 0.486 108.813 108.800 -0.790 0.000 3.021 64 G HA2 0.614 4.574 3.960 -0.000 0.000 0.290 64 G HA3 0.614 4.574 3.960 -0.000 0.000 0.290 64 G C 0.204 174.553 174.900 -0.917 0.000 1.291 64 G CA -0.252 44.196 45.100 -1.087 0.000 0.834 64 G HN 1.058 nan 8.290 nan 0.000 0.564 65 G N -0.755 107.706 108.800 -0.566 0.000 2.194 65 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.236 65 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.236 65 G C 0.261 175.289 174.900 0.212 0.000 0.987 65 G CA 0.680 45.806 45.100 0.044 0.000 0.635 65 G HN 0.926 nan 8.290 nan 0.000 0.520 66 D N 1.104 121.498 120.400 -0.009 0.000 2.508 66 D HA 0.395 5.035 4.640 -0.000 0.000 0.224 66 D C 1.435 177.574 176.300 -0.269 0.000 1.171 66 D CA -0.781 53.100 54.000 -0.198 0.000 1.006 66 D CB -0.882 39.735 40.800 -0.305 0.000 1.073 66 D HN 0.403 nan 8.370 nan 0.000 0.513 67 F N 0.669 120.536 119.950 -0.139 0.000 2.797 67 F HA 0.177 4.704 4.527 0.000 0.000 0.302 67 F C 1.611 177.195 175.800 -0.360 0.000 1.130 67 F CA 0.238 58.129 58.000 -0.181 0.000 1.387 67 F CB -0.439 38.583 39.000 0.035 0.000 1.107 67 F HN 0.132 nan 8.300 nan 0.000 0.577 68 T N -3.309 110.856 114.554 -0.648 0.000 3.018 68 T HA 0.277 4.627 4.350 -0.000 0.000 0.246 68 T C 1.717 176.150 174.700 -0.446 0.000 1.026 68 T CA -0.067 61.765 62.100 -0.446 0.000 1.081 68 T CB 0.067 68.686 68.868 -0.414 0.000 0.970 68 T HN 0.226 nan 8.240 nan 0.000 0.475 69 R N -0.092 120.087 120.500 -0.534 0.000 2.453 69 R HA 0.208 4.548 4.340 -0.000 0.000 0.233 69 R C 0.055 176.234 176.300 -0.201 0.000 0.895 69 R CA 0.292 56.220 56.100 -0.287 0.000 1.028 69 R CB 0.019 30.189 30.300 -0.216 0.000 1.255 69 R HN 0.551 nan 8.270 nan 0.000 0.571 70 H N 0.989 119.972 119.070 -0.145 0.000 2.861 70 H HA -0.143 4.413 4.556 0.000 0.000 0.289 70 H C -0.036 175.170 175.328 -0.203 0.000 1.176 70 H CA 1.352 57.325 56.048 -0.126 0.000 1.146 70 H CB -1.750 27.988 29.762 -0.041 0.000 1.330 70 H HN 0.441 nan 8.280 nan 0.000 0.379 71 N N -1.832 116.668 118.700 -0.332 0.000 2.039 71 N HA 0.228 4.968 4.740 -0.000 0.000 0.228 71 N C 1.351 176.500 175.510 -0.601 0.000 1.369 71 N CA 0.773 53.603 53.050 -0.366 0.000 0.806 71 N CB 0.613 39.030 38.487 -0.117 0.000 1.190 71 N HN 0.373 nan 8.380 nan 0.000 0.506 72 G N 0.023 108.307 108.800 -0.860 0.000 2.195 72 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.224 72 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.224 72 G C 0.892 175.679 174.900 -0.188 0.000 0.990 72 G CA 0.705 45.543 45.100 -0.437 0.000 0.639 72 G HN 0.763 nan 8.290 nan 0.000 0.514 73 T N -1.410 113.027 114.554 -0.195 0.000 3.107 73 T HA 0.566 4.916 4.350 -0.000 0.000 0.249 73 T C 1.322 175.932 174.700 -0.150 0.000 1.096 73 T CA 1.266 63.288 62.100 -0.129 0.000 1.012 73 T CB 0.907 69.715 68.868 -0.101 0.000 0.977 73 T HN 1.426 nan 8.240 nan 0.000 0.527 74 G N -0.431 108.241 108.800 -0.214 0.000 3.262 74 G HA2 0.664 4.624 3.960 -0.000 0.000 0.229 74 G HA3 0.664 4.624 3.960 -0.000 0.000 0.229 74 G C 0.111 174.824 174.900 -0.312 0.000 1.280 74 G CA -0.472 44.471 45.100 -0.261 0.000 0.951 74 G HN 1.065 nan 8.290 nan 0.000 0.589 75 G N -1.064 107.435 108.800 -0.502 0.000 2.699 75 G HA2 0.424 4.384 3.960 -0.000 0.000 0.686 75 G HA3 0.424 4.384 3.960 -0.000 0.000 0.686 75 G C -0.594 174.040 174.900 -0.443 0.000 1.301 75 G CA 0.130 44.813 45.100 -0.694 0.000 0.816 75 G HN 1.426 nan 8.290 nan 0.000 0.595 76 K N -1.262 118.903 120.400 -0.391 0.000 2.551 76 K HA 0.787 5.107 4.320 -0.000 0.000 0.269 76 K C 0.106 176.770 176.600 0.107 0.000 0.949 76 K CA -0.336 55.877 56.287 -0.123 0.000 0.849 76 K CB 1.681 34.038 32.500 -0.237 0.000 1.411 76 K HN 1.553 nan 8.250 nan 0.000 0.432 77 S N 0.850 116.651 115.700 0.168 0.000 2.669 77 S HA 0.235 4.705 4.470 -0.000 0.000 0.270 77 S C 1.388 176.038 174.600 0.083 0.000 1.225 77 S CA -0.700 57.612 58.200 0.186 0.000 0.991 77 S CB 0.187 63.587 63.200 0.334 0.000 0.987 77 S HN 0.808 nan 8.310 nan 0.000 0.552 78 I N -1.936 118.527 120.570 -0.179 0.000 3.176 78 I HA 0.076 4.246 4.170 -0.000 0.000 0.275 78 I C 0.612 176.525 176.117 -0.340 0.000 1.298 78 I CA 0.715 61.866 61.300 -0.249 0.000 1.445 78 I CB -0.537 37.144 38.000 -0.532 0.000 1.075 78 I HN 0.589 nan 8.210 nan 0.000 0.482 79 Y N 2.166 122.440 120.300 -0.043 0.000 2.457 79 Y HA 0.602 5.152 4.550 0.000 0.000 0.263 79 Y C 1.358 177.271 175.900 0.021 0.000 1.164 79 Y CA -0.137 57.929 58.100 -0.057 0.000 1.274 79 Y CB -0.030 38.322 38.460 -0.179 0.000 1.097 79 Y HN 0.376 nan 8.280 nan 0.000 0.523 80 G N 0.629 109.516 108.800 0.146 0.000 2.298 80 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.309 80 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.309 80 G C 0.434 175.392 174.900 0.097 0.000 1.279 80 G CA -0.227 44.936 45.100 0.105 0.000 1.042 80 G HN 0.228 nan 8.290 nan 0.000 0.480 81 E N 0.025 120.263 120.200 0.062 0.000 2.204 81 E HA 0.041 4.391 4.350 -0.000 0.000 0.195 81 E C 0.911 177.561 176.600 0.085 0.000 0.990 81 E CA 1.475 57.896 56.400 0.035 0.000 0.821 81 E CB -0.203 29.500 29.700 0.004 0.000 0.750 81 E HN 0.797 nan 8.360 nan 0.000 0.477 82 K N -0.273 120.215 120.400 0.147 0.000 2.575 82 K HA 0.464 4.784 4.320 -0.000 0.000 0.279 82 K C -1.256 175.526 176.600 0.303 0.000 0.969 82 K CA -1.033 55.360 56.287 0.176 0.000 0.868 82 K CB 1.355 33.893 32.500 0.064 0.000 1.457 82 K HN 0.070 nan 8.250 nan 0.000 0.426 83 F N -1.329 118.665 119.950 0.073 0.000 2.643 83 F HA 0.539 5.066 4.527 0.000 0.000 0.314 83 F C -0.636 175.169 175.800 0.009 0.000 1.096 83 F CA -1.139 56.884 58.000 0.040 0.000 0.953 83 F CB 1.002 40.034 39.000 0.053 0.000 1.345 83 F HN 0.601 nan 8.300 nan 0.000 0.468 84 E N 0.295 120.522 120.200 0.045 0.000 2.392 84 E HA 0.087 4.437 4.350 -0.000 0.000 0.259 84 E C -1.002 175.497 176.600 -0.170 0.000 1.108 84 E CA -0.351 56.011 56.400 -0.062 0.000 0.916 84 E CB 0.223 29.921 29.700 -0.003 0.000 0.989 84 E HN 0.586 nan 8.360 nan 0.000 0.432 85 D N 2.288 122.586 120.400 -0.171 0.000 2.389 85 D HA -0.047 4.593 4.640 -0.000 0.000 0.263 85 D C 0.829 176.969 176.300 -0.266 0.000 1.255 85 D CA 0.268 54.106 54.000 -0.268 0.000 0.914 85 D CB 0.755 41.403 40.800 -0.253 0.000 1.116 85 D HN 0.643 nan 8.370 nan 0.000 0.502 86 E N 2.685 122.755 120.200 -0.217 0.000 2.031 86 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 86 E C 0.137 176.613 176.600 -0.206 0.000 0.994 86 E CA 1.174 57.494 56.400 -0.134 0.000 0.800 86 E CB 0.310 29.985 29.700 -0.042 0.000 0.752 86 E HN 0.669 nan 8.360 nan 0.000 0.447 87 N N -3.104 115.385 118.700 -0.351 0.000 3.348 87 N HA 0.095 4.835 4.740 -0.000 0.000 0.233 87 N C -1.404 173.787 175.510 -0.531 0.000 1.440 87 N CA -0.647 52.195 53.050 -0.347 0.000 0.887 87 N CB -0.031 38.389 38.487 -0.112 0.000 1.410 87 N HN -0.061 nan 8.380 nan 0.000 0.502 88 F N 0.112 120.086 119.950 0.041 0.000 2.908 88 F HA 0.535 5.062 4.527 0.000 0.000 0.328 88 F C 1.199 177.016 175.800 0.028 0.000 1.211 88 F CA -0.714 57.314 58.000 0.046 0.000 1.291 88 F CB -0.295 38.740 39.000 0.057 0.000 0.962 88 F HN 0.443 nan 8.300 nan 0.000 0.505 89 I N -0.191 120.443 120.570 0.106 0.000 2.163 89 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 89 I C 0.951 177.093 176.117 0.042 0.000 1.085 89 I CA 1.300 62.635 61.300 0.060 0.000 1.347 89 I CB -0.134 37.874 38.000 0.015 0.000 1.044 89 I HN 0.004 nan 8.210 nan 0.000 0.408 90 L N 1.553 122.794 121.223 0.030 0.000 2.350 90 L HA 0.256 4.596 4.340 -0.000 0.000 0.275 90 L C 0.015 176.879 176.870 -0.009 0.000 1.099 90 L CA -0.492 54.335 54.840 -0.021 0.000 0.808 90 L CB 0.660 42.689 42.059 -0.050 0.000 1.149 90 L HN 0.006 nan 8.230 nan 0.000 0.442 91 K N 0.624 121.002 120.400 -0.037 0.000 2.211 91 K HA 0.388 4.708 4.320 -0.000 0.000 0.237 91 K C -0.745 175.795 176.600 -0.100 0.000 1.002 91 K CA -0.943 55.337 56.287 -0.010 0.000 0.885 91 K CB 0.926 33.452 32.500 0.044 0.000 1.136 91 K HN 0.378 nan 8.250 nan 0.000 0.448 92 H N 0.670 119.745 119.070 0.009 0.000 3.109 92 H HA 0.079 4.635 4.556 -0.000 0.000 0.266 92 H C 0.788 176.104 175.328 -0.020 0.000 1.334 92 H CA 0.063 56.097 56.048 -0.022 0.000 1.456 92 H CB -0.060 29.666 29.762 -0.060 0.000 1.587 92 H HN 0.586 nan 8.280 nan 0.000 0.500 93 T N -0.407 114.178 114.554 0.053 0.000 3.057 93 T HA 0.371 4.721 4.350 -0.000 0.000 0.254 93 T C 1.107 175.836 174.700 0.048 0.000 1.094 93 T CA 0.244 62.368 62.100 0.041 0.000 1.088 93 T CB 0.521 69.396 68.868 0.012 0.000 0.934 93 T HN 0.653 nan 8.240 nan 0.000 0.497 94 G N 1.122 109.955 108.800 0.054 0.000 2.317 94 G HA2 0.455 4.415 3.960 -0.000 0.000 0.293 94 G HA3 0.455 4.415 3.960 -0.000 0.000 0.293 94 G C -3.338 171.596 174.900 0.056 0.000 1.287 94 G CA -1.140 43.994 45.100 0.057 0.000 0.850 94 G HN -0.033 nan 8.290 nan 0.000 0.515 95 P HA 0.338 nan 4.420 nan 0.000 0.266 95 P C 1.098 178.417 177.300 0.032 0.000 1.193 95 P CA 2.065 65.197 63.100 0.053 0.000 0.770 95 P CB 0.868 32.596 31.700 0.047 0.000 0.836 96 G N 1.914 110.731 108.800 0.028 0.000 2.217 96 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.246 96 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.246 96 G C 0.247 175.134 174.900 -0.022 0.000 0.990 96 G CA -0.474 44.632 45.100 0.011 0.000 0.627 96 G HN 0.485 nan 8.290 nan 0.000 0.522 97 I N 1.343 121.887 120.570 -0.042 0.000 2.683 97 I HA 0.220 4.390 4.170 -0.000 0.000 0.286 97 I C 0.488 176.437 176.117 -0.281 0.000 1.175 97 I CA -0.153 61.067 61.300 -0.132 0.000 1.429 97 I CB 0.915 38.859 38.000 -0.092 0.000 1.371 97 I HN 0.145 nan 8.210 nan 0.000 0.569 98 L N 7.115 128.036 121.223 -0.504 0.000 2.282 98 L HA 0.423 4.763 4.340 -0.000 0.000 0.288 98 L C -0.040 176.205 176.870 -1.041 0.000 1.033 98 L CA 0.420 54.755 54.840 -0.842 0.000 0.807 98 L CB 1.306 42.609 42.059 -1.260 0.000 1.209 98 L HN 0.658 nan 8.230 nan 0.000 0.423 99 S N 4.981 120.185 115.700 -0.827 0.000 2.556 99 S HA 0.684 5.154 4.470 -0.000 0.000 0.271 99 S C -0.889 173.730 174.600 0.032 0.000 1.135 99 S CA -0.846 57.070 58.200 -0.473 0.000 0.858 99 S CB 1.118 63.891 63.200 -0.711 0.000 1.114 99 S HN 0.481 nan 8.310 nan 0.000 0.468 100 M N 3.312 123.186 119.600 0.457 0.000 2.162 100 M HA 0.409 4.889 4.480 -0.000 0.000 0.356 100 M C 0.560 177.294 176.300 0.723 0.000 1.303 100 M CA -0.351 55.270 55.300 0.534 0.000 1.116 100 M CB 0.273 33.062 32.600 0.316 0.000 1.632 100 M HN 0.807 nan 8.290 nan 0.000 0.469 101 A N 4.805 128.019 122.820 0.657 0.000 2.351 101 A HA 0.584 4.904 4.320 -0.000 0.000 0.257 101 A C 0.222 178.034 177.584 0.380 0.000 1.087 101 A CA -0.274 52.093 52.037 0.549 0.000 0.798 101 A CB 0.180 19.389 19.000 0.348 0.000 1.033 101 A HN 0.971 nan 8.150 nan 0.000 0.488 102 N N -1.893 116.998 118.700 0.318 0.000 3.277 102 N HA 0.583 5.323 4.740 -0.000 0.000 0.278 102 N C -0.770 174.807 175.510 0.112 0.000 1.544 102 N CA -0.082 53.056 53.050 0.146 0.000 0.869 102 N CB 1.144 39.660 38.487 0.049 0.000 1.584 102 N HN 0.728 nan 8.380 nan 0.000 0.564 103 A N -0.952 121.899 122.820 0.052 0.000 2.749 103 A HA 0.804 5.124 4.320 -0.000 0.000 0.299 103 A C 0.679 178.275 177.584 0.021 0.000 1.105 103 A CA 0.229 52.291 52.037 0.042 0.000 0.987 103 A CB -1.281 17.736 19.000 0.029 0.000 1.180 103 A HN 1.662 nan 8.150 nan 0.000 0.528 104 G N -0.218 108.584 108.800 0.004 0.000 2.384 104 G HA2 0.141 4.101 3.960 -0.000 0.000 0.668 104 G HA3 0.141 4.101 3.960 -0.000 0.000 0.668 104 G C -3.439 171.451 174.900 -0.017 0.000 1.280 104 G CA -0.834 44.261 45.100 -0.009 0.000 0.992 104 G HN 0.096 nan 8.290 nan 0.000 0.512 105 P HA 0.197 nan 4.420 nan 0.000 0.265 105 P C 0.154 177.456 177.300 0.004 0.000 1.193 105 P CA 0.536 63.649 63.100 0.022 0.000 0.765 105 P CB 0.146 31.865 31.700 0.033 0.000 0.823 106 N N 0.310 119.004 118.700 -0.010 0.000 2.740 106 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 106 N C -0.044 175.427 175.510 -0.066 0.000 1.062 106 N CA 1.551 54.570 53.050 -0.051 0.000 0.704 106 N CB -2.076 36.401 38.487 -0.017 0.000 0.968 106 N HN 0.594 nan 8.380 nan 0.000 0.547 107 T N -4.140 110.364 114.554 -0.084 0.000 3.339 107 T HA 0.140 4.490 4.350 -0.000 0.000 0.292 107 T C 0.239 174.879 174.700 -0.100 0.000 1.012 107 T CA -0.612 61.450 62.100 -0.063 0.000 0.937 107 T CB 0.368 69.224 68.868 -0.021 0.000 1.164 107 T HN 0.064 nan 8.240 nan 0.000 0.509 108 N N 1.434 119.973 118.700 -0.270 0.000 2.458 108 N HA 0.335 5.075 4.740 -0.000 0.000 0.258 108 N C 0.764 176.185 175.510 -0.148 0.000 1.219 108 N CA 0.649 53.473 53.050 -0.377 0.000 0.902 108 N CB 1.529 39.392 38.487 -1.041 0.000 1.076 108 N HN 0.577 nan 8.380 nan 0.000 0.455 109 G N 0.335 109.187 108.800 0.087 0.000 2.665 109 G HA2 0.054 4.014 3.960 -0.000 0.000 0.204 109 G HA3 0.054 4.014 3.960 -0.000 0.000 0.204 109 G C 0.582 175.691 174.900 0.348 0.000 1.883 109 G CA 0.117 45.351 45.100 0.224 0.000 0.734 109 G HN 0.543 nan 8.290 nan 0.000 0.811 110 S N -0.941 114.938 115.700 0.299 0.000 2.649 110 S HA 0.306 4.776 4.470 -0.000 0.000 0.246 110 S C 0.566 175.538 174.600 0.620 0.000 1.057 110 S CA -0.133 58.362 58.200 0.491 0.000 1.051 110 S CB 0.309 63.825 63.200 0.527 0.000 1.018 110 S HN 0.359 nan 8.310 nan 0.000 0.569 111 Q N 1.158 121.186 119.800 0.380 0.000 2.327 111 Q HA 0.569 4.909 4.340 -0.000 0.000 0.254 111 Q C -0.883 175.379 176.000 0.436 0.000 0.952 111 Q CA -0.211 55.767 55.803 0.291 0.000 0.884 111 Q CB 0.733 29.567 28.738 0.161 0.000 1.224 111 Q HN 0.645 nan 8.270 nan 0.000 0.422 112 F N -0.121 120.022 119.950 0.323 0.000 2.685 112 F HA 0.747 5.274 4.527 -0.000 0.000 0.315 112 F C -1.503 174.526 175.800 0.381 0.000 1.126 112 F CA -1.650 56.574 58.000 0.373 0.000 0.950 112 F CB 1.002 40.248 39.000 0.411 0.000 1.360 112 F HN 0.383 nan 8.300 nan 0.000 0.469 113 F N 0.015 120.148 119.950 0.306 0.000 2.588 113 F HA 0.849 5.376 4.527 0.000 0.000 0.314 113 F C -1.568 174.367 175.800 0.225 0.000 1.069 113 F CA -2.214 55.876 58.000 0.149 0.000 0.931 113 F CB 1.352 40.307 39.000 -0.074 0.000 1.260 113 F HN 0.461 nan 8.300 nan 0.000 0.465 114 I N 2.721 123.481 120.570 0.317 0.000 2.330 114 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 114 I C -0.565 175.634 176.117 0.138 0.000 1.001 114 I CA -0.614 60.792 61.300 0.177 0.000 1.193 114 I CB 1.100 39.277 38.000 0.295 0.000 1.345 114 I HN 0.662 nan 8.210 nan 0.000 0.461 115 C N 3.832 123.181 119.300 0.083 0.000 2.637 115 C HA 0.190 4.650 4.460 -0.000 0.000 0.418 115 C C 1.772 176.816 174.990 0.091 0.000 1.319 115 C CA -0.261 58.827 59.018 0.116 0.000 1.949 115 C CB 0.121 27.934 27.740 0.122 0.000 2.639 115 C HN 0.870 nan 8.230 nan 0.000 0.594 116 T N -1.216 113.402 114.554 0.106 0.000 3.129 116 T HA 0.551 4.901 4.350 -0.000 0.000 0.267 116 T C 0.029 174.801 174.700 0.120 0.000 1.018 116 T CA 0.355 62.513 62.100 0.096 0.000 0.903 116 T CB 0.060 68.978 68.868 0.084 0.000 1.067 116 T HN 1.087 nan 8.240 nan 0.000 0.549 117 A N 0.736 123.646 122.820 0.150 0.000 2.586 117 A HA 0.661 4.981 4.320 -0.000 0.000 0.290 117 A C -1.201 176.469 177.584 0.144 0.000 1.086 117 A CA -1.162 50.969 52.037 0.157 0.000 0.665 117 A CB 0.931 20.059 19.000 0.214 0.000 1.279 117 A HN 0.218 nan 8.150 nan 0.000 0.423 118 K N 0.957 121.432 120.400 0.126 0.000 2.412 118 K HA 0.320 4.640 4.320 -0.000 0.000 0.284 118 K C 0.016 176.625 176.600 0.015 0.000 1.046 118 K CA 0.933 57.273 56.287 0.088 0.000 0.999 118 K CB 0.182 32.740 32.500 0.096 0.000 0.941 118 K HN 0.740 nan 8.250 nan 0.000 0.474 119 T N 0.656 115.097 114.554 -0.189 0.000 3.377 119 T HA 0.123 4.473 4.350 -0.000 0.000 0.270 119 T C 0.791 174.967 174.700 -0.874 0.000 1.586 119 T CA -0.707 60.836 62.100 -0.928 0.000 1.487 119 T CB 0.642 69.046 68.868 -0.774 0.000 0.994 119 T HN 0.758 nan 8.240 nan 0.000 0.689 120 E N 0.932 120.932 120.200 -0.334 0.000 2.160 120 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 120 E C 1.280 177.851 176.600 -0.047 0.000 0.991 120 E CA 1.684 58.048 56.400 -0.061 0.000 0.810 120 E CB -0.142 29.623 29.700 0.108 0.000 0.742 120 E HN 0.978 nan 8.360 nan 0.000 0.466 121 W N -0.184 121.112 121.300 -0.006 0.000 2.611 121 W HA 0.028 4.688 4.660 -0.000 0.000 0.251 121 W C 1.099 177.605 176.519 -0.022 0.000 1.265 121 W CA 0.166 57.498 57.345 -0.022 0.000 1.295 121 W CB -0.304 29.127 29.460 -0.048 0.000 1.129 121 W HN -0.036 nan 8.180 nan 0.000 0.630 122 L N 0.800 121.746 121.223 -0.460 0.000 2.554 122 L HA 0.119 4.459 4.340 -0.000 0.000 0.225 122 L C 0.329 177.171 176.870 -0.046 0.000 1.104 122 L CA -0.182 54.463 54.840 -0.326 0.000 0.866 122 L CB -0.696 40.900 42.059 -0.771 0.000 1.047 122 L HN -0.258 nan 8.230 nan 0.000 0.468 123 D N 1.422 121.846 120.400 0.040 0.000 2.531 123 D HA 0.194 4.834 4.640 -0.000 0.000 0.239 123 D C 1.295 177.593 176.300 -0.003 0.000 1.144 123 D CA 1.496 55.612 54.000 0.192 0.000 0.869 123 D CB 0.886 41.770 40.800 0.140 0.000 1.160 123 D HN 0.309 nan 8.370 nan 0.000 0.484 124 G N 2.189 110.897 108.800 -0.152 0.000 2.199 124 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.254 124 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.254 124 G C 1.209 175.345 174.900 -1.274 0.000 0.982 124 G CA 0.572 45.210 45.100 -0.769 0.000 0.632 124 G HN 0.488 nan 8.290 nan 0.000 0.529 125 K N -0.297 119.790 120.400 -0.521 0.000 2.435 125 K HA 0.299 4.619 4.320 -0.000 0.000 0.199 125 K C 0.527 177.064 176.600 -0.105 0.000 1.153 125 K CA 0.298 56.401 56.287 -0.308 0.000 0.974 125 K CB 0.438 32.881 32.500 -0.095 0.000 0.997 125 K HN 0.578 nan 8.250 nan 0.000 0.547 126 H N -0.118 119.191 119.070 0.398 0.000 2.589 126 H HA 0.298 4.854 4.556 0.000 0.000 0.351 126 H C -0.942 174.762 175.328 0.627 0.000 1.074 126 H CA -0.958 55.426 56.048 0.560 0.000 1.203 126 H CB 2.009 32.134 29.762 0.606 0.000 1.558 126 H HN -0.290 nan 8.280 nan 0.000 0.522 127 V N 4.327 124.549 119.914 0.514 0.000 2.415 127 V HA -0.006 4.114 4.120 -0.000 0.000 0.267 127 V C 0.643 176.902 176.094 0.275 0.000 1.042 127 V CA -0.349 62.113 62.300 0.270 0.000 1.000 127 V CB 0.655 32.497 31.823 0.031 0.000 1.015 127 V HN 0.417 nan 8.190 nan 0.000 0.478 128 V N 7.217 127.205 119.914 0.122 0.000 2.530 128 V HA 0.243 4.363 4.120 -0.000 0.000 0.282 128 V C 0.533 176.712 176.094 0.142 0.000 1.048 128 V CA 0.282 62.557 62.300 -0.040 0.000 0.997 128 V CB 0.719 32.399 31.823 -0.239 0.000 0.987 128 V HN 0.949 nan 8.190 nan 0.000 0.477 129 F N 1.971 121.883 119.950 -0.064 0.000 2.974 129 F HA 0.786 5.313 4.527 -0.000 0.000 0.357 129 F C 0.424 176.061 175.800 -0.272 0.000 1.114 129 F CA 0.080 58.052 58.000 -0.047 0.000 1.099 129 F CB 0.135 39.083 39.000 -0.087 0.000 1.205 129 F HN 0.576 nan 8.300 nan 0.000 0.535 130 G N 0.560 108.808 108.800 -0.920 0.000 2.548 130 G HA2 0.546 4.506 3.960 -0.000 0.000 0.301 130 G HA3 0.546 4.506 3.960 -0.000 0.000 0.301 130 G C -2.261 172.111 174.900 -0.881 0.000 1.349 130 G CA -1.011 43.318 45.100 -1.284 0.000 0.792 130 G HN 0.226 nan 8.290 nan 0.000 0.481 131 K N -0.434 119.552 120.400 -0.690 0.000 2.557 131 K HA 0.502 4.822 4.320 -0.000 0.000 0.261 131 K C -0.802 175.737 176.600 -0.102 0.000 0.932 131 K CA -0.691 55.449 56.287 -0.244 0.000 0.829 131 K CB 2.718 35.213 32.500 -0.007 0.000 1.358 131 K HN 0.407 nan 8.250 nan 0.000 0.430 132 V N 4.809 124.706 119.914 -0.028 0.000 2.557 132 V HA -0.056 4.064 4.120 -0.000 0.000 0.301 132 V C 1.301 177.313 176.094 -0.137 0.000 1.026 132 V CA 0.815 63.030 62.300 -0.142 0.000 1.137 132 V CB 1.027 32.770 31.823 -0.134 0.000 0.917 132 V HN 0.804 nan 8.190 nan 0.000 0.484 133 K N 3.547 123.832 120.400 -0.191 0.000 2.161 133 K HA 0.190 4.510 4.320 -0.000 0.000 0.205 133 K C 0.607 177.136 176.600 -0.118 0.000 1.035 133 K CA 0.275 56.492 56.287 -0.117 0.000 0.970 133 K CB 0.443 32.884 32.500 -0.099 0.000 0.866 133 K HN 0.751 nan 8.250 nan 0.000 0.461 134 E N -1.651 118.450 120.200 -0.164 0.000 2.277 134 E HA 0.388 4.738 4.350 -0.000 0.000 0.266 134 E C -0.935 175.567 176.600 -0.162 0.000 0.901 134 E CA 0.121 56.443 56.400 -0.130 0.000 0.782 134 E CB 1.947 31.586 29.700 -0.102 0.000 1.228 134 E HN 0.451 nan 8.360 nan 0.000 0.424 135 G N 2.638 111.374 108.800 -0.106 0.000 2.142 135 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.225 135 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.225 135 G C 0.613 175.464 174.900 -0.081 0.000 1.015 135 G CA 0.442 45.490 45.100 -0.087 0.000 0.716 135 G HN 0.511 nan 8.290 nan 0.000 0.508 136 M N 1.716 121.273 119.600 -0.072 0.000 2.267 136 M HA -0.046 4.434 4.480 -0.000 0.000 0.263 136 M C 2.441 178.727 176.300 -0.024 0.000 1.063 136 M CA 2.396 57.669 55.300 -0.046 0.000 1.090 136 M CB -0.433 32.147 32.600 -0.034 0.000 1.392 136 M HN 0.585 nan 8.290 nan 0.000 0.422 137 N N 0.324 119.012 118.700 -0.021 0.000 2.223 137 N HA -0.176 4.564 4.740 -0.000 0.000 0.185 137 N C 1.446 176.956 175.510 -0.000 0.000 1.016 137 N CA 1.631 54.675 53.050 -0.009 0.000 0.863 137 N CB -0.766 37.716 38.487 -0.008 0.000 0.983 137 N HN 0.351 nan 8.380 nan 0.000 0.429 138 I N 1.195 121.765 120.570 -0.000 0.000 2.315 138 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 138 I C 2.421 178.548 176.117 0.016 0.000 1.117 138 I CA 0.438 61.749 61.300 0.019 0.000 1.404 138 I CB -1.120 36.895 38.000 0.025 0.000 1.071 138 I HN -0.040 nan 8.210 nan 0.000 0.419 139 V N 1.001 120.913 119.914 -0.002 0.000 2.343 139 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 139 V C 2.433 178.523 176.094 -0.006 0.000 1.051 139 V CA 1.634 63.927 62.300 -0.011 0.000 1.036 139 V CB -0.786 31.038 31.823 0.002 0.000 0.654 139 V HN 0.394 nan 8.190 nan 0.000 0.451 140 E N 0.399 120.598 120.200 -0.001 0.000 2.118 140 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 140 E C 2.302 178.893 176.600 -0.015 0.000 0.992 140 E CA 1.362 57.759 56.400 -0.005 0.000 0.804 140 E CB -0.354 29.343 29.700 -0.005 0.000 0.741 140 E HN 0.616 nan 8.360 nan 0.000 0.458 141 A N 0.713 123.534 122.820 0.002 0.000 1.930 141 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 141 A C 2.111 179.740 177.584 0.075 0.000 1.175 141 A CA 1.206 53.250 52.037 0.012 0.000 0.627 141 A CB -0.378 18.660 19.000 0.063 0.000 0.815 141 A HN 0.137 nan 8.150 nan 0.000 0.443 142 M N -1.037 118.628 119.600 0.110 0.000 2.159 142 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 142 M C 2.108 178.484 176.300 0.127 0.000 1.063 142 M CA 1.760 57.161 55.300 0.168 0.000 1.110 142 M CB -0.301 32.276 32.600 -0.038 0.000 1.374 142 M HN 0.563 nan 8.290 nan 0.000 0.411 143 E N 0.444 120.658 120.200 0.024 0.000 2.160 143 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 143 E C 1.949 178.536 176.600 -0.022 0.000 0.991 143 E CA 1.086 57.490 56.400 0.007 0.000 0.810 143 E CB 0.119 29.820 29.700 0.002 0.000 0.742 143 E HN 0.455 nan 8.360 nan 0.000 0.466 144 R N -0.742 119.681 120.500 -0.130 0.000 2.189 144 R HA -0.084 4.256 4.340 -0.000 0.000 0.223 144 R C 1.542 177.662 176.300 -0.299 0.000 1.092 144 R CA 0.746 56.689 56.100 -0.261 0.000 0.989 144 R CB -0.069 29.988 30.300 -0.404 0.000 0.876 144 R HN 0.185 nan 8.270 nan 0.000 0.457 145 F N 0.091 120.045 119.950 0.006 0.000 2.811 145 F HA 0.161 4.688 4.527 -0.000 0.000 0.301 145 F C 1.676 177.487 175.800 0.019 0.000 1.151 145 F CA 0.015 58.023 58.000 0.013 0.000 1.412 145 F CB -0.222 38.786 39.000 0.013 0.000 1.113 145 F HN -0.033 nan 8.300 nan 0.000 0.579 146 G N -0.517 108.365 108.800 0.137 0.000 2.532 146 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 146 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 146 G C -0.559 174.385 174.900 0.073 0.000 1.349 146 G CA -0.031 45.131 45.100 0.102 0.000 1.038 146 G HN 0.205 nan 8.290 nan 0.000 0.518 147 S N -2.260 113.481 115.700 0.069 0.000 2.671 147 S HA 0.436 4.906 4.470 -0.000 0.000 0.277 147 S C 0.847 175.483 174.600 0.059 0.000 1.165 147 S CA -0.839 57.395 58.200 0.056 0.000 0.822 147 S CB 1.898 65.130 63.200 0.053 0.000 1.150 147 S HN 0.474 nan 8.310 nan 0.000 0.479 148 R N 1.159 121.687 120.500 0.046 0.000 2.105 148 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 148 R C 1.269 177.599 176.300 0.050 0.000 1.135 148 R CA 1.974 58.099 56.100 0.043 0.000 0.967 148 R CB -0.636 29.677 30.300 0.021 0.000 0.861 148 R HN 0.855 nan 8.270 nan 0.000 0.442 149 N N -0.997 117.731 118.700 0.047 0.000 2.336 149 N HA 0.015 4.755 4.740 -0.000 0.000 0.189 149 N C 1.012 176.559 175.510 0.062 0.000 1.113 149 N CA 1.008 54.087 53.050 0.049 0.000 0.858 149 N CB 0.784 39.294 38.487 0.038 0.000 0.970 149 N HN 0.269 nan 8.380 nan 0.000 0.471 150 G N -0.284 108.557 108.800 0.068 0.000 2.284 150 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.230 150 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.230 150 G C 0.031 174.971 174.900 0.066 0.000 1.021 150 G CA 0.098 45.237 45.100 0.065 0.000 0.619 150 G HN 0.515 nan 8.290 nan 0.000 0.510 151 K N 2.673 123.115 120.400 0.069 0.000 2.489 151 K HA 0.457 4.777 4.320 -0.000 0.000 0.278 151 K C 0.973 177.623 176.600 0.083 0.000 1.000 151 K CA 0.950 57.281 56.287 0.074 0.000 1.012 151 K CB 0.405 32.944 32.500 0.064 0.000 0.903 151 K HN 0.536 nan 8.250 nan 0.000 0.485 152 T N -0.109 114.500 114.554 0.092 0.000 2.837 152 T HA 0.218 4.568 4.350 -0.000 0.000 0.285 152 T C 1.045 175.808 174.700 0.105 0.000 0.984 152 T CA -0.385 61.782 62.100 0.112 0.000 1.049 152 T CB 1.495 70.430 68.868 0.112 0.000 0.947 152 T HN 0.456 nan 8.240 nan 0.000 0.472 153 S N 1.653 117.440 115.700 0.146 0.000 2.461 153 S HA 0.146 4.616 4.470 -0.000 0.000 0.228 153 S C 0.555 175.213 174.600 0.097 0.000 1.005 153 S CA 0.121 58.402 58.200 0.134 0.000 0.942 153 S CB -0.302 63.005 63.200 0.178 0.000 0.776 153 S HN 0.747 nan 8.310 nan 0.000 0.514 154 K N 0.380 120.810 120.400 0.049 0.000 2.482 154 K HA 0.394 4.715 4.320 -0.000 0.000 0.257 154 K C -1.099 175.435 176.600 -0.110 0.000 0.969 154 K CA -0.878 55.350 56.287 -0.099 0.000 0.842 154 K CB 1.437 33.736 32.500 -0.335 0.000 1.359 154 K HN -0.153 nan 8.250 nan 0.000 0.441 155 K N 2.602 122.941 120.400 -0.100 0.000 2.349 155 K HA 0.192 4.512 4.320 -0.000 0.000 0.289 155 K C -0.481 176.075 176.600 -0.073 0.000 1.064 155 K CA -0.149 56.107 56.287 -0.052 0.000 0.947 155 K CB 0.276 32.755 32.500 -0.035 0.000 1.007 155 K HN 0.408 nan 8.250 nan 0.000 0.478 156 I N 4.568 125.140 120.570 0.003 0.000 2.307 156 I HA 0.116 4.286 4.170 -0.000 0.000 0.289 156 I C 0.730 176.956 176.117 0.181 0.000 1.021 156 I CA -0.430 60.900 61.300 0.050 0.000 1.224 156 I CB 0.592 38.636 38.000 0.073 0.000 1.376 156 I HN 0.482 nan 8.210 nan 0.000 0.470 157 T N 3.729 118.363 114.554 0.134 0.000 2.932 157 T HA 0.713 5.063 4.350 -0.000 0.000 0.289 157 T C -0.071 174.719 174.700 0.151 0.000 1.039 157 T CA -0.754 61.426 62.100 0.134 0.000 1.024 157 T CB 2.200 71.102 68.868 0.056 0.000 1.090 157 T HN 0.277 nan 8.240 nan 0.000 0.496 158 I N 2.451 123.066 120.570 0.074 0.000 2.269 158 I HA 0.337 4.507 4.170 -0.000 0.000 0.293 158 I C 1.556 177.682 176.117 0.014 0.000 1.106 158 I CA -0.744 60.555 61.300 -0.002 0.000 1.248 158 I CB 0.632 38.462 38.000 -0.284 0.000 1.444 158 I HN 0.964 nan 8.210 nan 0.000 0.497 159 A N 4.152 127.010 122.820 0.063 0.000 1.969 159 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 159 A C 0.713 178.335 177.584 0.064 0.000 1.169 159 A CA 1.356 53.428 52.037 0.059 0.000 0.635 159 A CB -0.092 18.950 19.000 0.071 0.000 0.810 159 A HN 0.660 nan 8.150 nan 0.000 0.445 160 D N -3.164 117.296 120.400 0.099 0.000 2.609 160 D HA 0.531 5.171 4.640 -0.000 0.000 0.239 160 D C -1.237 175.115 176.300 0.088 0.000 1.229 160 D CA 0.166 54.234 54.000 0.113 0.000 0.808 160 D CB 1.914 42.837 40.800 0.205 0.000 1.448 160 D HN 0.530 nan 8.370 nan 0.000 0.433 161 C N 0.426 119.671 119.300 -0.091 0.000 3.307 161 C HA 1.101 5.561 4.460 -0.000 0.000 0.333 161 C C 0.057 174.628 174.990 -0.699 0.000 1.291 161 C CA -0.054 58.681 59.018 -0.471 0.000 1.273 161 C CB 1.114 28.808 27.740 -0.078 0.000 1.580 161 C HN 0.835 nan 8.230 nan 0.000 0.481 162 G N 0.343 108.412 108.800 -1.218 0.000 2.428 162 G HA2 0.536 4.496 3.960 -0.000 0.000 0.305 162 G HA3 0.536 4.496 3.960 -0.000 0.000 0.305 162 G C -2.337 172.421 174.900 -0.238 0.000 1.260 162 G CA -0.433 44.368 45.100 -0.497 0.000 0.853 162 G HN 1.080 nan 8.290 nan 0.000 0.480 163 Q N -0.532 119.310 119.800 0.069 0.000 2.245 163 Q HA 0.649 4.989 4.340 -0.000 0.000 0.256 163 Q C 0.341 176.496 176.000 0.260 0.000 0.942 163 Q CA -0.670 55.221 55.803 0.146 0.000 0.896 163 Q CB 1.660 30.438 28.738 0.066 0.000 1.272 163 Q HN 0.432 nan 8.270 nan 0.000 0.442 164 L N 1.726 123.090 121.223 0.235 0.000 2.200 164 L HA 0.216 4.556 4.340 -0.000 0.000 0.200 164 L C 0.566 177.488 176.870 0.086 0.000 1.072 164 L CA 0.486 55.420 54.840 0.157 0.000 0.787 164 L CB 0.181 42.315 42.059 0.126 0.000 0.957 164 L HN 0.724 nan 8.230 nan 0.000 0.459 165 E N 0.000 120.245 120.200 0.076 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.430 56.400 0.050 0.000 0.976 165 E CB 0.000 29.721 29.700 0.035 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440