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 3ck2_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXAKQTIIVX SDSHGDSLIV EEVRDRYVGK VDAVFHNGDS ELRPDSPLWE DATA SEQUENCE GIRVVKGNXD FYAGYPERLV TELGSTKIIQ THGHLFDINF NFQKLDYWAQ DATA SEQUENCE EEEAAICLYG HLHVPSAWLE GKILFLNPGS ISQPRGTIRE CLYARVEIDD DATA SEQUENCE SYFKVDFLTR DHEVYPGLSK EFSR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.573 177.584 -0.018 0.000 1.274 0 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 0 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 3 K N 1.061 121.474 120.400 0.020 0.000 2.382 3 K HA 0.360 4.646 4.320 -0.056 0.000 0.275 3 K C -0.133 176.489 176.600 0.036 0.000 1.009 3 K CA 0.432 56.737 56.287 0.030 0.000 0.970 3 K CB 0.335 32.855 32.500 0.034 0.000 0.934 3 K HN 0.698 nan 8.250 nan 0.000 0.479 4 Q N 1.371 121.199 119.800 0.047 0.000 2.348 4 Q HA 0.376 4.683 4.340 -0.056 0.000 0.271 4 Q C -1.185 174.852 176.000 0.061 0.000 1.067 4 Q CA -0.942 54.894 55.803 0.055 0.000 0.839 4 Q CB 2.541 31.317 28.738 0.063 0.000 1.354 4 Q HN 0.525 nan 8.270 nan 0.000 0.447 5 T N 1.935 116.524 114.554 0.058 0.000 2.879 5 T HA 0.612 4.929 4.350 -0.056 0.000 0.290 5 T C -0.694 174.038 174.700 0.053 0.000 0.993 5 T CA -0.587 61.542 62.100 0.048 0.000 0.975 5 T CB 0.574 69.468 68.868 0.043 0.000 0.981 5 T HN 0.539 nan 8.240 nan 0.000 0.439 6 I N 0.202 120.802 120.570 0.049 0.000 2.740 6 I HA 0.734 4.870 4.170 -0.056 0.000 0.303 6 I C -1.255 174.871 176.117 0.015 0.000 1.044 6 I CA -1.325 60.032 61.300 0.095 0.000 1.064 6 I CB 1.640 39.776 38.000 0.228 0.000 1.249 6 I HN 0.343 nan 8.210 nan 0.000 0.433 7 I N 5.435 126.015 120.570 0.016 0.000 2.406 7 I HA 0.567 4.703 4.170 -0.056 0.000 0.290 7 I C 0.086 176.263 176.117 0.101 0.000 0.999 7 I CA -0.579 60.678 61.300 -0.072 0.000 1.124 7 I CB 1.590 39.359 38.000 -0.385 0.000 1.289 7 I HN 0.495 nan 8.210 nan 0.000 0.441 11 D N 1.681 122.025 120.400 -0.094 0.000 2.705 11 D HA -0.126 4.480 4.640 -0.056 0.000 0.240 11 D C 0.925 177.216 176.300 -0.014 0.000 1.137 11 D CA 1.151 55.093 54.000 -0.097 0.000 0.677 11 D CB -1.378 39.236 40.800 -0.310 0.000 1.049 11 D HN 0.620 nan 8.370 nan 0.000 0.427 12 S N -0.847 114.881 115.700 0.046 0.000 2.470 12 S HA -0.125 4.311 4.470 -0.056 0.000 0.225 12 S C 0.782 175.473 174.600 0.151 0.000 1.006 12 S CA 0.294 58.571 58.200 0.127 0.000 0.934 12 S CB 0.056 63.409 63.200 0.255 0.000 0.778 12 S HN 0.517 nan 8.310 nan 0.000 0.517 13 H N 1.551 120.689 119.070 0.113 0.000 2.672 13 H HA -0.147 4.375 4.556 -0.058 0.000 0.325 13 H C 1.348 176.729 175.328 0.087 0.000 1.158 13 H CA 0.819 56.923 56.048 0.095 0.000 1.134 13 H CB -1.786 28.034 29.762 0.096 0.000 1.553 13 H HN 0.888 nan 8.280 nan 0.000 0.419 14 G N 0.556 109.439 108.800 0.138 0.000 2.176 14 G HA2 -0.290 3.636 3.960 -0.056 0.000 0.253 14 G HA3 -0.290 3.636 3.960 -0.056 0.000 0.253 14 G C 0.046 174.996 174.900 0.084 0.000 0.979 14 G CA 0.351 45.522 45.100 0.117 0.000 0.641 14 G HN 0.627 nan 8.290 nan 0.000 0.530 15 D N 1.166 121.615 120.400 0.082 0.000 2.393 15 D HA 0.514 5.121 4.640 -0.056 0.000 0.232 15 D C 1.725 178.036 176.300 0.017 0.000 1.192 15 D CA 0.410 54.441 54.000 0.052 0.000 0.882 15 D CB 0.665 41.502 40.800 0.062 0.000 1.038 15 D HN 0.295 nan 8.370 nan 0.000 0.499 16 S N 3.264 118.955 115.700 -0.014 0.000 2.458 16 S HA -0.015 4.421 4.470 -0.056 0.000 0.223 16 S C 2.140 176.696 174.600 -0.072 0.000 1.019 16 S CA -0.123 58.033 58.200 -0.074 0.000 0.937 16 S CB -0.118 63.030 63.200 -0.088 0.000 0.788 16 S HN 0.500 nan 8.310 nan 0.000 0.511 17 L N 0.286 121.488 121.223 -0.035 0.000 2.083 17 L HA 0.015 4.321 4.340 -0.056 0.000 0.209 17 L C 2.497 179.356 176.870 -0.018 0.000 1.083 17 L CA 0.979 55.802 54.840 -0.027 0.000 0.752 17 L CB -0.437 41.617 42.059 -0.009 0.000 0.899 17 L HN 0.309 nan 8.230 nan 0.000 0.433 18 I N -0.852 119.715 120.570 -0.004 0.000 2.315 18 I HA -0.200 3.937 4.170 -0.056 0.000 0.248 18 I C 2.214 178.327 176.117 -0.006 0.000 1.117 18 I CA 1.191 62.497 61.300 0.010 0.000 1.404 18 I CB 0.000 38.015 38.000 0.025 0.000 1.071 18 I HN -0.112 nan 8.210 nan 0.000 0.419 19 V N 0.395 120.292 119.914 -0.027 0.000 2.307 19 V HA -0.293 3.794 4.120 -0.056 0.000 0.245 19 V C 2.466 178.506 176.094 -0.089 0.000 1.045 19 V CA 2.170 64.438 62.300 -0.054 0.000 1.024 19 V CB -0.762 30.964 31.823 -0.161 0.000 0.651 19 V HN 0.519 nan 8.190 nan 0.000 0.449 20 E N 0.106 120.239 120.200 -0.111 0.000 2.077 20 E HA -0.303 4.013 4.350 -0.056 0.000 0.193 20 E C 2.263 178.830 176.600 -0.056 0.000 0.989 20 E CA 1.739 58.080 56.400 -0.097 0.000 0.800 20 E CB -0.100 29.543 29.700 -0.094 0.000 0.746 20 E HN 0.723 nan 8.360 nan 0.000 0.452 21 E N -0.255 119.928 120.200 -0.029 0.000 2.077 21 E HA -0.172 4.144 4.350 -0.056 0.000 0.193 21 E C 2.078 178.663 176.600 -0.025 0.000 0.989 21 E CA 1.395 57.791 56.400 -0.007 0.000 0.800 21 E CB 0.155 29.889 29.700 0.058 0.000 0.746 21 E HN 0.165 nan 8.360 nan 0.000 0.452 22 V N 1.278 121.195 119.914 0.004 0.000 2.379 22 V HA -0.206 3.881 4.120 -0.056 0.000 0.245 22 V C 2.586 178.732 176.094 0.087 0.000 1.044 22 V CA 1.855 64.175 62.300 0.035 0.000 1.036 22 V CB -0.625 31.148 31.823 -0.084 0.000 0.664 22 V HN 0.299 nan 8.190 nan 0.000 0.453 23 R N 0.393 120.910 120.500 0.029 0.000 2.103 23 R HA -0.238 4.069 4.340 -0.056 0.000 0.234 23 R C 2.070 178.372 176.300 0.003 0.000 1.132 23 R CA 2.521 58.639 56.100 0.029 0.000 0.925 23 R CB -0.598 29.696 30.300 -0.011 0.000 0.842 23 R HN 0.456 nan 8.270 nan 0.000 0.430 24 D N -0.236 120.138 120.400 -0.043 0.000 2.149 24 D HA -0.189 4.417 4.640 -0.056 0.000 0.198 24 D C 1.996 178.220 176.300 -0.126 0.000 0.990 24 D CA 1.163 55.121 54.000 -0.071 0.000 0.839 24 D CB -0.267 40.488 40.800 -0.075 0.000 0.948 24 D HN 0.294 nan 8.370 nan 0.000 0.460 25 R N -1.074 119.292 120.500 -0.222 0.000 2.092 25 R HA -0.127 4.179 4.340 -0.056 0.000 0.231 25 R C 1.347 177.372 176.300 -0.459 0.000 1.119 25 R CA 1.185 57.003 56.100 -0.471 0.000 0.970 25 R CB 0.048 29.823 30.300 -0.874 0.000 0.864 25 R HN 0.254 nan 8.270 nan 0.000 0.440 26 Y N -1.281 118.977 120.300 -0.070 0.000 2.526 26 Y HA 0.231 4.749 4.550 -0.055 0.000 0.265 26 Y C 0.414 176.297 175.900 -0.030 0.000 1.092 26 Y CA -0.471 57.605 58.100 -0.040 0.000 1.277 26 Y CB 0.554 38.998 38.460 -0.026 0.000 1.228 26 Y HN -0.272 nan 8.280 nan 0.000 0.507 27 V N 1.267 121.245 119.914 0.107 0.000 2.540 27 V HA 0.242 4.328 4.120 -0.056 0.000 0.297 27 V C 1.287 177.401 176.094 0.033 0.000 1.024 27 V CA 1.458 63.790 62.300 0.054 0.000 1.105 27 V CB 0.125 31.965 31.823 0.028 0.000 0.938 27 V HN 0.735 nan 8.190 nan 0.000 0.482 28 G N 4.459 113.276 108.800 0.029 0.000 2.199 28 G HA2 -0.278 3.648 3.960 -0.056 0.000 0.254 28 G HA3 -0.278 3.648 3.960 -0.056 0.000 0.254 28 G C 0.742 175.660 174.900 0.030 0.000 0.982 28 G CA 0.545 45.657 45.100 0.020 0.000 0.632 28 G HN 0.682 nan 8.290 nan 0.000 0.529 29 K N -0.368 120.064 120.400 0.053 0.000 2.373 29 K HA 0.474 4.761 4.320 -0.056 0.000 0.200 29 K C 0.792 177.447 176.600 0.092 0.000 1.054 29 K CA 0.792 57.118 56.287 0.065 0.000 1.065 29 K CB 1.441 33.978 32.500 0.061 0.000 0.886 29 K HN 0.724 nan 8.250 nan 0.000 0.546 30 V N -2.393 117.578 119.914 0.095 0.000 3.155 30 V HA 0.330 4.417 4.120 -0.056 0.000 0.313 30 V C -0.156 175.965 176.094 0.045 0.000 1.162 30 V CA -0.786 61.560 62.300 0.076 0.000 1.048 30 V CB 1.844 33.712 31.823 0.075 0.000 1.092 30 V HN -0.118 nan 8.190 nan 0.000 0.447 31 D N 1.095 121.520 120.400 0.043 0.000 2.224 31 D HA 0.445 5.051 4.640 -0.056 0.000 0.205 31 D C 0.641 176.946 176.300 0.009 0.000 0.965 31 D CA 2.028 56.049 54.000 0.035 0.000 0.852 31 D CB 0.159 40.990 40.800 0.053 0.000 0.947 31 D HN 1.107 nan 8.370 nan 0.000 0.494 32 A N -0.544 122.272 122.820 -0.007 0.000 2.599 32 A HA 0.551 4.838 4.320 -0.056 0.000 0.294 32 A C -1.703 175.761 177.584 -0.199 0.000 1.055 32 A CA -0.702 51.239 52.037 -0.159 0.000 0.683 32 A CB 1.277 20.151 19.000 -0.211 0.000 1.278 32 A HN -0.094 nan 8.150 nan 0.000 0.412 33 V N 1.348 121.040 119.914 -0.371 0.000 2.487 33 V HA 0.675 4.761 4.120 -0.056 0.000 0.298 33 V C -1.175 174.664 176.094 -0.426 0.000 1.028 33 V CA -0.272 61.890 62.300 -0.230 0.000 0.860 33 V CB 1.128 32.913 31.823 -0.062 0.000 0.991 33 V HN 0.695 nan 8.190 nan 0.000 0.427 34 F N 3.012 122.981 119.950 0.032 0.000 2.508 34 F HA 0.604 5.099 4.527 -0.053 0.000 0.325 34 F C 0.044 175.900 175.800 0.094 0.000 1.090 34 F CA -0.549 57.482 58.000 0.051 0.000 0.945 34 F CB 1.704 40.706 39.000 0.004 0.000 1.156 34 F HN 0.473 nan 8.300 nan 0.000 0.463 35 H N 2.773 121.955 119.070 0.186 0.000 2.658 35 H HA 0.371 4.894 4.556 -0.055 0.000 0.337 35 H C -0.701 174.661 175.328 0.057 0.000 1.009 35 H CA -0.665 55.457 56.048 0.122 0.000 1.231 35 H CB 1.364 31.227 29.762 0.169 0.000 1.508 35 H HN 0.571 nan 8.280 nan 0.000 0.517 36 N N 2.884 121.681 118.700 0.162 0.000 2.276 36 N HA 0.202 4.908 4.740 -0.056 0.000 0.212 36 N C 0.705 176.412 175.510 0.329 0.000 1.127 36 N CA 0.742 53.912 53.050 0.200 0.000 0.834 36 N CB 0.920 39.472 38.487 0.108 0.000 1.014 36 N HN 0.926 nan 8.380 nan 0.000 0.491 37 G N 0.556 109.571 108.800 0.357 0.000 2.498 37 G HA2 -0.129 3.797 3.960 -0.056 0.000 0.651 37 G HA3 -0.129 3.797 3.960 -0.056 0.000 0.651 37 G C -1.115 173.792 174.900 0.012 0.000 1.284 37 G CA -0.514 44.602 45.100 0.025 0.000 0.950 37 G HN 0.116 nan 8.290 nan 0.000 0.511 38 D N -1.108 119.075 120.400 -0.360 0.000 2.699 38 D HA -0.168 4.438 4.640 -0.056 0.000 0.239 38 D C 1.723 177.807 176.300 -0.360 0.000 1.136 38 D CA 2.364 56.111 54.000 -0.421 0.000 0.668 38 D CB -1.241 39.360 40.800 -0.331 0.000 1.060 38 D HN 1.442 nan 8.370 nan 0.000 0.429 39 S N -0.537 115.053 115.700 -0.183 0.000 2.425 39 S HA -0.048 4.388 4.470 -0.056 0.000 0.225 39 S C 0.989 175.595 174.600 0.010 0.000 1.024 39 S CA 0.868 59.051 58.200 -0.029 0.000 0.951 39 S CB 0.118 63.328 63.200 0.015 0.000 0.796 39 S HN 0.455 nan 8.310 nan 0.000 0.498 40 E N 0.359 120.562 120.200 0.006 0.000 3.286 40 E HA -0.147 4.170 4.350 -0.056 0.000 0.292 40 E C -0.632 176.148 176.600 0.301 0.000 0.928 40 E CA 0.623 57.096 56.400 0.121 0.000 0.982 40 E CB -2.025 27.738 29.700 0.104 0.000 1.500 40 E HN 0.587 nan 8.360 nan 0.000 0.441 41 L N 0.165 121.599 121.223 0.352 0.000 2.358 41 L HA 0.504 4.810 4.340 -0.056 0.000 0.268 41 L C 0.903 178.022 176.870 0.416 0.000 1.032 41 L CA -0.936 54.109 54.840 0.341 0.000 0.805 41 L CB 0.831 43.015 42.059 0.209 0.000 1.253 41 L HN -0.067 nan 8.230 nan 0.000 0.452 42 R N 1.216 121.714 120.500 -0.003 0.000 2.491 42 R HA 0.105 4.412 4.340 -0.056 0.000 0.283 42 R C -1.631 174.685 176.300 0.027 0.000 1.072 42 R CA -1.329 54.549 56.100 -0.370 0.000 1.048 42 R CB 0.446 30.452 30.300 -0.490 0.000 0.983 42 R HN 0.326 nan 8.270 nan 0.000 0.450 43 P HA -0.164 nan 4.420 nan 0.000 0.219 43 P C 0.183 177.443 177.300 -0.066 0.000 1.146 43 P CA 1.186 63.984 63.100 -0.504 0.000 0.808 43 P CB 0.143 31.299 31.700 -0.907 0.000 0.779 44 D N -1.924 118.429 120.400 -0.077 0.000 2.328 44 D HA 0.004 4.611 4.640 -0.056 0.000 0.226 44 D C 0.398 176.709 176.300 0.019 0.000 1.066 44 D CA -0.053 53.935 54.000 -0.020 0.000 0.861 44 D CB -0.861 39.896 40.800 -0.072 0.000 0.912 44 D HN -0.089 nan 8.370 nan 0.000 0.521 45 S N 1.623 117.355 115.700 0.054 0.000 2.563 45 S HA 0.048 4.485 4.470 -0.056 0.000 0.294 45 S C -1.260 173.298 174.600 -0.070 0.000 1.279 45 S CA -0.927 57.226 58.200 -0.078 0.000 1.069 45 S CB 0.876 63.911 63.200 -0.276 0.000 0.828 45 S HN 0.052 nan 8.310 nan 0.000 0.497 46 P HA -0.022 nan 4.420 nan 0.000 0.230 46 P C 1.209 178.441 177.300 -0.115 0.000 1.158 46 P CA 0.640 63.700 63.100 -0.066 0.000 0.769 46 P CB -0.032 31.632 31.700 -0.060 0.000 0.807 47 L N -2.603 118.461 121.223 -0.264 0.000 2.353 47 L HA -0.048 4.258 4.340 -0.056 0.000 0.220 47 L C 1.946 178.624 176.870 -0.319 0.000 1.133 47 L CA 1.328 55.944 54.840 -0.373 0.000 0.798 47 L CB -0.855 40.845 42.059 -0.598 0.000 0.922 47 L HN 0.042 nan 8.230 nan 0.000 0.445 48 W N 0.244 121.534 121.300 -0.016 0.000 3.256 48 W HA 0.058 4.685 4.660 -0.056 0.000 0.269 48 W C 0.659 177.168 176.519 -0.017 0.000 1.310 48 W CA -0.855 56.485 57.345 -0.008 0.000 1.673 48 W CB 0.091 29.556 29.460 0.008 0.000 1.115 48 W HN 0.032 nan 8.180 nan 0.000 0.686 49 E N 0.507 120.799 120.200 0.154 0.000 2.351 49 E HA 0.253 4.569 4.350 -0.056 0.000 0.266 49 E C 1.141 177.781 176.600 0.067 0.000 1.031 49 E CA 0.856 57.308 56.400 0.086 0.000 0.911 49 E CB 0.513 30.234 29.700 0.036 0.000 0.986 49 E HN 0.253 nan 8.360 nan 0.000 0.446 50 G N 3.339 112.169 108.800 0.049 0.000 2.195 50 G HA2 -0.277 3.650 3.960 -0.056 0.000 0.246 50 G HA3 -0.277 3.650 3.960 -0.056 0.000 0.246 50 G C 0.200 175.098 174.900 -0.002 0.000 0.984 50 G CA -0.275 44.835 45.100 0.017 0.000 0.633 50 G HN 0.492 nan 8.290 nan 0.000 0.525 51 I N 1.239 121.845 120.570 0.059 0.000 2.441 51 I HA 0.495 4.631 4.170 -0.056 0.000 0.295 51 I C 0.141 176.246 176.117 -0.019 0.000 0.994 51 I CA -1.145 60.186 61.300 0.051 0.000 1.144 51 I CB 1.525 39.701 38.000 0.292 0.000 1.314 51 I HN -0.130 nan 8.210 nan 0.000 0.445 52 R N 4.992 125.393 120.500 -0.165 0.000 2.202 52 R HA 0.495 4.802 4.340 -0.056 0.000 0.334 52 R C -0.875 175.426 176.300 0.001 0.000 1.036 52 R CA -0.493 55.547 56.100 -0.101 0.000 0.878 52 R CB 1.544 31.750 30.300 -0.158 0.000 1.067 52 R HN 0.407 nan 8.270 nan 0.000 0.457 53 V N 4.316 124.174 119.914 -0.093 0.000 2.656 53 V HA 0.583 4.669 4.120 -0.056 0.000 0.307 53 V C -0.376 175.628 176.094 -0.149 0.000 1.051 53 V CA -0.750 61.406 62.300 -0.239 0.000 0.893 53 V CB 2.222 33.507 31.823 -0.897 0.000 0.999 53 V HN 0.519 nan 8.190 nan 0.000 0.426 54 V N 3.235 123.073 119.914 -0.126 0.000 3.103 54 V HA 0.662 4.749 4.120 -0.056 0.000 0.318 54 V C -0.212 175.744 176.094 -0.230 0.000 1.114 54 V CA -1.159 61.110 62.300 -0.052 0.000 1.020 54 V CB 1.742 33.620 31.823 0.092 0.000 1.085 54 V HN 0.935 nan 8.190 nan 0.000 0.446 55 K N 1.080 121.421 120.400 -0.097 0.000 2.297 55 K HA 0.545 4.831 4.320 -0.056 0.000 0.286 55 K C 0.226 176.712 176.600 -0.191 0.000 1.053 55 K CA 0.189 56.373 56.287 -0.173 0.000 0.940 55 K CB 0.823 33.348 32.500 0.043 0.000 1.019 55 K HN 1.152 nan 8.250 nan 0.000 0.475 56 G N 2.808 111.290 108.800 -0.531 0.000 2.502 56 G HA2 0.082 4.009 3.960 -0.056 0.000 0.305 56 G HA3 0.082 4.009 3.960 -0.056 0.000 0.305 56 G C -0.198 174.221 174.900 -0.802 0.000 1.190 56 G CA -0.807 43.658 45.100 -1.058 0.000 0.933 56 G HN 0.869 nan 8.290 nan 0.000 0.503 60 F N 0.027 119.929 119.950 -0.081 0.000 2.678 60 F HA 0.183 4.676 4.527 -0.056 0.000 0.291 60 F C 0.845 176.596 175.800 -0.082 0.000 1.123 60 F CA 0.027 57.951 58.000 -0.126 0.000 1.395 60 F CB -0.059 38.814 39.000 -0.211 0.000 1.121 60 F HN 0.268 nan 8.300 nan 0.000 0.592 61 Y N 0.986 121.417 120.300 0.218 0.000 2.511 61 Y HA 0.388 4.904 4.550 -0.056 0.000 0.332 61 Y C 0.837 176.779 175.900 0.071 0.000 1.177 61 Y CA -1.363 56.810 58.100 0.121 0.000 1.422 61 Y CB -0.139 38.363 38.460 0.070 0.000 1.271 61 Y HN -0.011 nan 8.280 nan 0.000 0.550 62 A N 1.984 124.917 122.820 0.190 0.000 2.483 62 A HA 0.454 4.740 4.320 -0.056 0.000 0.238 62 A C 1.337 178.912 177.584 -0.015 0.000 1.070 62 A CA 0.589 52.678 52.037 0.085 0.000 0.770 62 A CB -0.673 18.364 19.000 0.061 0.000 1.008 62 A HN 1.476 nan 8.150 nan 0.000 0.497 63 G N -0.322 108.448 108.800 -0.049 0.000 2.227 63 G HA2 -0.135 3.791 3.960 -0.056 0.000 0.168 63 G HA3 -0.135 3.791 3.960 -0.056 0.000 0.168 63 G C -0.213 174.564 174.900 -0.205 0.000 1.006 63 G CA -0.063 44.949 45.100 -0.147 0.000 0.684 63 G HN 0.665 nan 8.290 nan 0.000 0.489 64 Y N 2.403 122.682 120.300 -0.036 0.000 2.308 64 Y HA 0.554 5.072 4.550 -0.054 0.000 0.329 64 Y C -1.491 174.383 175.900 -0.043 0.000 1.111 64 Y CA -2.238 55.812 58.100 -0.083 0.000 1.179 64 Y CB 1.177 39.568 38.460 -0.114 0.000 1.201 64 Y HN 0.009 nan 8.280 nan 0.000 0.483 65 P HA 0.150 nan 4.420 nan 0.000 0.278 65 P C -0.243 177.112 177.300 0.090 0.000 1.238 65 P CA -0.242 62.912 63.100 0.089 0.000 0.794 65 P CB 1.434 33.180 31.700 0.077 0.000 0.955 66 E N 1.319 121.557 120.200 0.063 0.000 2.106 66 E HA -0.110 4.207 4.350 -0.056 0.000 0.192 66 E C 0.360 177.000 176.600 0.067 0.000 0.984 66 E CA 1.100 57.528 56.400 0.046 0.000 0.806 66 E CB 0.103 29.788 29.700 -0.026 0.000 0.750 66 E HN 0.455 nan 8.360 nan 0.000 0.458 67 R N -0.193 120.354 120.500 0.079 0.000 2.795 67 R HA 0.573 4.879 4.340 -0.056 0.000 0.275 67 R C -1.470 174.950 176.300 0.199 0.000 0.981 67 R CA -0.919 55.276 56.100 0.159 0.000 0.917 67 R CB 1.845 32.220 30.300 0.125 0.000 1.202 67 R HN -0.110 nan 8.270 nan 0.000 0.469 68 L N 1.401 122.781 121.223 0.261 0.000 2.464 68 L HA 0.437 4.743 4.340 -0.056 0.000 0.266 68 L C -1.403 175.591 176.870 0.208 0.000 0.965 68 L CA -0.658 54.304 54.840 0.204 0.000 0.833 68 L CB 2.520 44.684 42.059 0.175 0.000 1.296 68 L HN 0.401 nan 8.230 nan 0.000 0.405 69 V N 3.162 123.172 119.914 0.159 0.000 2.398 69 V HA 0.632 4.718 4.120 -0.056 0.000 0.286 69 V C -0.153 175.998 176.094 0.095 0.000 1.026 69 V CA -0.363 61.995 62.300 0.098 0.000 0.868 69 V CB 1.666 33.534 31.823 0.075 0.000 0.982 69 V HN 0.821 nan 8.190 nan 0.000 0.443 70 T N 4.857 119.468 114.554 0.096 0.000 2.833 70 T HA 0.368 4.685 4.350 -0.056 0.000 0.297 70 T C -0.481 174.266 174.700 0.078 0.000 1.015 70 T CA -0.576 61.601 62.100 0.128 0.000 0.963 70 T CB 0.782 69.820 68.868 0.283 0.000 0.955 70 T HN 0.688 nan 8.240 nan 0.000 0.449 71 E N 2.829 123.062 120.200 0.054 0.000 2.146 71 E HA 0.357 4.673 4.350 -0.056 0.000 0.282 71 E C -0.990 175.635 176.600 0.042 0.000 0.989 71 E CA -0.857 55.561 56.400 0.031 0.000 0.799 71 E CB 1.856 31.566 29.700 0.015 0.000 1.088 71 E HN 0.213 nan 8.360 nan 0.000 0.397 72 L N 3.129 124.379 121.223 0.044 0.000 2.324 72 L HA 0.303 4.609 4.340 -0.056 0.000 0.274 72 L C 0.833 177.723 176.870 0.034 0.000 1.012 72 L CA 0.481 55.352 54.840 0.052 0.000 0.859 72 L CB 0.905 43.013 42.059 0.083 0.000 1.224 72 L HN 0.855 nan 8.230 nan 0.000 0.429 73 G N 3.123 111.938 108.800 0.025 0.000 2.685 73 G HA2 -0.446 3.481 3.960 -0.056 0.000 0.329 73 G HA3 -0.446 3.481 3.960 -0.056 0.000 0.329 73 G C 0.929 175.834 174.900 0.008 0.000 1.271 73 G CA 0.866 45.974 45.100 0.015 0.000 1.003 73 G HN 0.988 nan 8.290 nan 0.000 0.549 74 S N -0.757 114.945 115.700 0.004 0.000 2.593 74 S HA 0.376 4.813 4.470 -0.056 0.000 0.217 74 S C 0.770 175.368 174.600 -0.004 0.000 0.966 74 S CA 1.286 59.483 58.200 -0.005 0.000 0.914 74 S CB 0.181 63.373 63.200 -0.013 0.000 0.776 74 S HN 0.853 nan 8.310 nan 0.000 0.523 75 T N 2.850 117.410 114.554 0.009 0.000 2.753 75 T HA 0.335 4.651 4.350 -0.056 0.000 0.297 75 T C -0.548 174.147 174.700 -0.008 0.000 0.981 75 T CA -0.531 61.577 62.100 0.014 0.000 0.956 75 T CB 1.113 70.008 68.868 0.046 0.000 0.936 75 T HN 0.309 nan 8.240 nan 0.000 0.463 76 K N 4.948 125.323 120.400 -0.042 0.000 2.262 76 K HA 0.426 4.712 4.320 -0.056 0.000 0.282 76 K C -0.711 175.806 176.600 -0.139 0.000 1.066 76 K CA -0.451 55.791 56.287 -0.076 0.000 0.901 76 K CB 0.283 32.727 32.500 -0.094 0.000 1.089 76 K HN 0.560 nan 8.250 nan 0.000 0.476 77 I N 7.128 127.618 120.570 -0.133 0.000 2.377 77 I HA 0.333 4.470 4.170 -0.056 0.000 0.293 77 I C 0.179 176.169 176.117 -0.212 0.000 0.987 77 I CA -1.021 60.144 61.300 -0.225 0.000 1.185 77 I CB 1.339 39.194 38.000 -0.241 0.000 1.341 77 I HN 0.577 nan 8.210 nan 0.000 0.455 78 I N 3.139 123.520 120.570 -0.315 0.000 2.693 78 I HA 0.681 4.817 4.170 -0.056 0.000 0.303 78 I C -1.020 175.001 176.117 -0.160 0.000 1.025 78 I CA -0.571 60.559 61.300 -0.283 0.000 1.086 78 I CB 2.101 39.672 38.000 -0.716 0.000 1.268 78 I HN 0.657 nan 8.210 nan 0.000 0.440 79 Q N 3.079 122.955 119.800 0.127 0.000 2.295 79 Q HA 0.493 4.800 4.340 -0.056 0.000 0.268 79 Q C -1.656 174.554 176.000 0.349 0.000 1.010 79 Q CA -0.391 55.515 55.803 0.172 0.000 0.856 79 Q CB 2.536 31.346 28.738 0.120 0.000 1.349 79 Q HN 0.956 nan 8.270 nan 0.000 0.412 80 T N 0.467 115.209 114.554 0.315 0.000 2.821 80 T HA 0.203 4.520 4.350 -0.056 0.000 0.306 80 T C -0.199 174.698 174.700 0.328 0.000 1.313 80 T CA -0.252 62.025 62.100 0.294 0.000 1.012 80 T CB 1.311 70.313 68.868 0.223 0.000 1.298 80 T HN 0.776 nan 8.240 nan 0.000 0.502 81 H N 1.512 120.728 119.070 0.243 0.000 2.299 81 H HA 0.255 4.781 4.556 -0.050 0.000 0.302 81 H C 1.701 177.258 175.328 0.382 0.000 1.078 81 H CA 3.405 59.629 56.048 0.294 0.000 1.323 81 H CB -0.104 29.844 29.762 0.309 0.000 1.381 81 H HN 0.914 nan 8.280 nan 0.000 0.498 82 G N -1.458 107.559 108.800 0.363 0.000 2.624 82 G HA2 -0.255 3.672 3.960 -0.056 0.000 0.190 82 G HA3 -0.255 3.672 3.960 -0.056 0.000 0.190 82 G C 1.255 176.245 174.900 0.151 0.000 1.008 82 G CA 0.360 45.628 45.100 0.280 0.000 0.731 82 G HN 0.662 nan 8.290 nan 0.000 0.478 83 H N 1.322 120.268 119.070 -0.206 0.000 2.421 83 H HA 0.161 4.681 4.556 -0.059 0.000 0.298 83 H C 2.322 177.587 175.328 -0.105 0.000 1.087 83 H CA 1.321 57.158 56.048 -0.352 0.000 1.330 83 H CB -0.533 28.934 29.762 -0.491 0.000 1.388 83 H HN 0.416 nan 8.280 nan 0.000 0.526 84 L N -0.557 120.324 121.223 -0.570 0.000 2.552 84 L HA 0.046 4.353 4.340 -0.056 0.000 0.227 84 L C 1.140 177.690 176.870 -0.532 0.000 1.146 84 L CA 0.335 54.840 54.840 -0.559 0.000 0.858 84 L CB -0.222 41.428 42.059 -0.682 0.000 0.969 84 L HN 0.061 nan 8.230 nan 0.000 0.451 85 F N -1.078 118.779 119.950 -0.154 0.000 2.678 85 F HA 0.133 4.622 4.527 -0.063 0.000 0.305 85 F C 0.376 176.164 175.800 -0.019 0.000 1.090 85 F CA -0.564 57.397 58.000 -0.064 0.000 1.272 85 F CB 0.174 39.166 39.000 -0.013 0.000 1.060 85 F HN 0.006 nan 8.300 nan 0.000 0.576 86 D N 1.510 121.965 120.400 0.091 0.000 2.689 86 D HA -0.224 4.383 4.640 -0.056 0.000 0.237 86 D C 1.365 177.724 176.300 0.098 0.000 1.148 86 D CA 0.947 55.013 54.000 0.110 0.000 0.656 86 D CB -1.473 39.404 40.800 0.128 0.000 1.050 86 D HN 0.517 nan 8.370 nan 0.000 0.426 87 I N -3.367 117.231 120.570 0.047 0.000 2.756 87 I HA -0.157 3.980 4.170 -0.056 0.000 0.262 87 I C 1.742 177.692 176.117 -0.279 0.000 1.225 87 I CA 0.790 61.953 61.300 -0.229 0.000 1.472 87 I CB -0.162 37.712 38.000 -0.209 0.000 1.094 87 I HN -0.086 nan 8.210 nan 0.000 0.454 88 N N 0.965 119.668 118.700 0.005 0.000 2.396 88 N HA -0.116 4.590 4.740 -0.056 0.000 0.180 88 N C 1.545 177.092 175.510 0.062 0.000 1.028 88 N CA 1.079 54.146 53.050 0.029 0.000 0.893 88 N CB -0.163 38.388 38.487 0.106 0.000 0.967 88 N HN 0.430 nan 8.380 nan 0.000 0.440 89 F N 2.011 121.900 119.950 -0.101 0.000 2.059 89 F HA -0.023 4.506 4.527 0.003 0.000 0.289 89 F C 0.770 176.486 175.800 -0.140 0.000 1.128 89 F CA 0.983 58.930 58.000 -0.089 0.000 1.181 89 F CB -0.180 38.784 39.000 -0.060 0.000 1.012 89 F HN 0.094 nan 8.300 nan 0.000 0.473 90 N N -2.792 115.654 118.700 -0.423 0.000 3.308 90 N HA 0.148 4.854 4.740 -0.056 0.000 0.276 90 N C -0.947 174.285 175.510 -0.464 0.000 1.533 90 N CA -0.531 52.211 53.050 -0.514 0.000 0.878 90 N CB -0.332 37.809 38.487 -0.576 0.000 1.566 90 N HN -0.073 nan 8.380 nan 0.000 0.546 91 F N 0.071 119.934 119.950 -0.144 0.000 2.641 91 F HA 0.367 4.840 4.527 -0.090 0.000 0.302 91 F C 1.863 177.608 175.800 -0.092 0.000 1.098 91 F CA -0.252 57.672 58.000 -0.127 0.000 1.318 91 F CB 0.100 38.984 39.000 -0.194 0.000 1.035 91 F HN 0.418 nan 8.300 nan 0.000 0.551 92 Q N 0.459 120.283 119.800 0.039 0.000 2.084 92 Q HA -0.182 4.124 4.340 -0.056 0.000 0.202 92 Q C 1.935 178.038 176.000 0.171 0.000 0.978 92 Q CA 1.367 57.209 55.803 0.065 0.000 0.844 92 Q CB -0.065 28.669 28.738 -0.007 0.000 0.898 92 Q HN 0.437 nan 8.270 nan 0.000 0.426 93 K N 0.333 120.853 120.400 0.201 0.000 2.025 93 K HA -0.130 4.157 4.320 -0.056 0.000 0.207 93 K C 2.081 178.980 176.600 0.499 0.000 1.049 93 K CA 0.744 57.241 56.287 0.349 0.000 0.933 93 K CB -0.167 32.533 32.500 0.333 0.000 0.714 93 K HN 0.050 nan 8.250 nan 0.000 0.438 94 L N 1.932 123.357 121.223 0.337 0.000 2.042 94 L HA -0.219 4.087 4.340 -0.056 0.000 0.210 94 L C 1.830 178.873 176.870 0.287 0.000 1.076 94 L CA 1.958 56.870 54.840 0.119 0.000 0.749 94 L CB -0.459 41.638 42.059 0.063 0.000 0.893 94 L HN 0.141 nan 8.230 nan 0.000 0.432 95 D N -2.340 118.212 120.400 0.253 0.000 2.144 95 D HA -0.283 4.324 4.640 -0.056 0.000 0.200 95 D C 2.095 178.568 176.300 0.287 0.000 0.978 95 D CA 1.060 55.222 54.000 0.270 0.000 0.833 95 D CB -0.209 40.637 40.800 0.077 0.000 0.961 95 D HN 0.482 nan 8.370 nan 0.000 0.470 96 Y N -0.667 119.752 120.300 0.199 0.000 2.181 96 Y HA -0.174 4.340 4.550 -0.059 0.000 0.288 96 Y C 1.874 177.922 175.900 0.247 0.000 1.146 96 Y CA 1.970 60.186 58.100 0.194 0.000 1.164 96 Y CB -0.499 38.076 38.460 0.192 0.000 0.982 96 Y HN 0.203 nan 8.280 nan 0.000 0.515 97 W N 0.919 122.327 121.300 0.180 0.000 2.358 97 W HA -0.162 4.460 4.660 -0.064 0.000 0.303 97 W C 2.359 178.861 176.519 -0.027 0.000 1.208 97 W CA 2.525 59.925 57.345 0.091 0.000 1.274 97 W CB -0.941 28.629 29.460 0.184 0.000 1.138 97 W HN 0.111 nan 8.180 nan 0.000 0.515 98 A N 0.152 122.878 122.820 -0.157 0.000 1.972 98 A HA -0.216 4.070 4.320 -0.056 0.000 0.219 98 A C 1.969 179.388 177.584 -0.275 0.000 1.169 98 A CA 1.735 53.537 52.037 -0.392 0.000 0.635 98 A CB -0.600 18.263 19.000 -0.228 0.000 0.810 98 A HN 0.505 nan 8.150 nan 0.000 0.446 99 Q N -0.323 119.389 119.800 -0.147 0.000 2.096 99 Q HA -0.166 4.140 4.340 -0.056 0.000 0.197 99 Q C 2.057 177.941 176.000 -0.193 0.000 0.964 99 Q CA 1.427 57.147 55.803 -0.138 0.000 0.838 99 Q CB -0.355 28.332 28.738 -0.085 0.000 0.906 99 Q HN 1.013 nan 8.270 nan 0.000 0.444 100 E N 1.012 121.058 120.200 -0.256 0.000 2.153 100 E HA -0.185 4.132 4.350 -0.056 0.000 0.194 100 E C 1.375 177.882 176.600 -0.155 0.000 0.988 100 E CA 0.936 57.209 56.400 -0.210 0.000 0.811 100 E CB 0.002 29.568 29.700 -0.224 0.000 0.746 100 E HN 0.159 nan 8.360 nan 0.000 0.466 101 E N 0.831 120.889 120.200 -0.236 0.000 2.358 101 E HA -0.073 4.243 4.350 -0.056 0.000 0.195 101 E C -0.111 176.364 176.600 -0.209 0.000 1.010 101 E CA 0.472 56.722 56.400 -0.250 0.000 0.856 101 E CB -0.035 29.378 29.700 -0.479 0.000 0.795 101 E HN 0.371 nan 8.360 nan 0.000 0.504 102 E N 0.066 120.148 120.200 -0.197 0.000 2.228 102 E HA -0.213 4.103 4.350 -0.056 0.000 0.213 102 E C -0.517 175.973 176.600 -0.183 0.000 1.282 102 E CA 0.281 56.586 56.400 -0.159 0.000 0.707 102 E CB -1.149 28.488 29.700 -0.106 0.000 1.150 102 E HN 0.286 nan 8.360 nan 0.000 0.362 103 A N 0.392 123.052 122.820 -0.267 0.000 2.407 103 A HA 0.603 4.890 4.320 -0.056 0.000 0.248 103 A C 1.443 178.885 177.584 -0.235 0.000 1.082 103 A CA 0.360 52.220 52.037 -0.296 0.000 0.785 103 A CB 0.778 19.506 19.000 -0.454 0.000 1.020 103 A HN 0.505 nan 8.150 nan 0.000 0.489 104 A N 1.974 124.688 122.820 -0.176 0.000 1.929 104 A HA 0.332 4.619 4.320 -0.056 0.000 0.216 104 A C 0.709 178.129 177.584 -0.274 0.000 1.176 104 A CA 1.061 53.051 52.037 -0.078 0.000 0.628 104 A CB -0.211 18.825 19.000 0.060 0.000 0.816 104 A HN 0.739 nan 8.150 nan 0.000 0.444 105 I N -1.718 118.610 120.570 -0.403 0.000 2.619 105 I HA 0.311 4.448 4.170 -0.056 0.000 0.292 105 I C -1.291 174.481 176.117 -0.575 0.000 1.100 105 I CA -0.687 60.268 61.300 -0.574 0.000 1.043 105 I CB 2.281 39.959 38.000 -0.537 0.000 1.239 105 I HN 0.098 nan 8.210 nan 0.000 0.420 106 C N 7.764 126.658 119.300 -0.675 0.000 2.316 106 C HA 0.634 5.060 4.460 -0.056 0.000 0.324 106 C C -0.529 174.292 174.990 -0.283 0.000 1.226 106 C CA -0.432 58.256 59.018 -0.550 0.000 1.450 106 C CB -0.308 26.948 27.740 -0.807 0.000 2.123 106 C HN 0.667 nan 8.230 nan 0.000 0.454 107 L N 7.253 128.363 121.223 -0.190 0.000 2.295 107 L HA 0.640 4.946 4.340 -0.056 0.000 0.285 107 L C -0.382 176.552 176.870 0.106 0.000 1.035 107 L CA -0.488 54.274 54.840 -0.130 0.000 0.806 107 L CB 1.104 42.994 42.059 -0.282 0.000 1.214 107 L HN 0.809 nan 8.230 nan 0.000 0.426 108 Y N 1.104 121.385 120.300 -0.032 0.000 2.644 108 Y HA 0.920 5.438 4.550 -0.053 0.000 0.338 108 Y C -0.087 175.831 175.900 0.030 0.000 1.119 108 Y CA -0.773 57.357 58.100 0.049 0.000 1.060 108 Y CB 1.669 40.197 38.460 0.114 0.000 1.294 108 Y HN 0.501 nan 8.280 nan 0.000 0.472 109 G N -0.484 108.337 108.800 0.035 0.000 3.356 109 G HA2 0.394 4.321 3.960 -0.056 0.000 0.178 109 G HA3 0.394 4.321 3.960 -0.056 0.000 0.178 109 G C -0.489 174.389 174.900 -0.038 0.000 1.130 109 G CA 0.284 45.332 45.100 -0.087 0.000 0.800 109 G HN 1.262 nan 8.290 nan 0.000 0.669 110 H N -1.481 117.345 119.070 -0.406 0.000 4.843 110 H HA -0.194 4.325 4.556 -0.062 0.000 0.075 110 H C 1.873 177.317 175.328 0.193 0.000 0.584 110 H CA 2.233 58.138 56.048 -0.239 0.000 1.038 110 H CB -1.376 28.212 29.762 -0.291 0.000 0.452 110 H HN 0.198 nan 8.280 nan 0.000 0.765 111 L N 0.271 121.578 121.223 0.140 0.000 2.313 111 L HA 0.032 4.338 4.340 -0.056 0.000 0.214 111 L C 0.960 177.935 176.870 0.175 0.000 1.119 111 L CA 1.288 56.187 54.840 0.098 0.000 0.809 111 L CB -0.323 41.867 42.059 0.219 0.000 0.933 111 L HN 0.581 nan 8.230 nan 0.000 0.449 112 H N -1.751 117.319 119.070 0.001 0.000 2.899 112 H HA -0.125 4.397 4.556 -0.056 0.000 0.282 112 H C -0.415 174.905 175.328 -0.012 0.000 1.198 112 H CA -0.099 55.952 56.048 0.005 0.000 1.140 112 H CB -1.615 28.152 29.762 0.008 0.000 1.317 112 H HN 0.154 nan 8.280 nan 0.000 0.375 113 V N 2.141 122.110 119.914 0.092 0.000 2.444 113 V HA 0.268 4.354 4.120 -0.056 0.000 0.294 113 V C -1.858 174.209 176.094 -0.045 0.000 1.022 113 V CA -1.464 60.856 62.300 0.035 0.000 0.850 113 V CB 2.065 33.942 31.823 0.090 0.000 0.992 113 V HN -0.000 nan 8.190 nan 0.000 0.426 114 P HA 0.287 nan 4.420 nan 0.000 0.271 114 P C -0.639 176.506 177.300 -0.259 0.000 1.220 114 P CA 0.098 63.017 63.100 -0.300 0.000 0.768 114 P CB 0.975 32.209 31.700 -0.777 0.000 0.848 115 S N 1.179 116.804 115.700 -0.125 0.000 2.533 115 S HA 0.725 5.162 4.470 -0.056 0.000 0.271 115 S C -1.135 173.406 174.600 -0.098 0.000 1.143 115 S CA -0.625 57.498 58.200 -0.127 0.000 0.891 115 S CB 2.000 64.957 63.200 -0.406 0.000 1.105 115 S HN 0.634 nan 8.310 nan 0.000 0.468 116 A N 2.128 124.972 122.820 0.040 0.000 2.414 116 A HA 0.822 5.109 4.320 -0.056 0.000 0.286 116 A C -1.441 176.297 177.584 0.257 0.000 1.073 116 A CA -0.845 51.226 52.037 0.057 0.000 0.727 116 A CB 0.512 19.713 19.000 0.336 0.000 1.215 116 A HN 0.950 nan 8.150 nan 0.000 0.430 117 W N 1.092 122.405 121.300 0.022 0.000 3.083 117 W HA 0.726 5.365 4.660 -0.035 0.000 0.333 117 W C -1.886 174.438 176.519 -0.325 0.000 1.217 117 W CA -1.345 55.961 57.345 -0.065 0.000 1.170 117 W CB 1.023 30.484 29.460 0.001 0.000 1.437 117 W HN 0.501 nan 8.180 nan 0.000 0.557 118 L N 2.876 124.078 121.223 -0.036 0.000 2.280 118 L HA 0.552 4.858 4.340 -0.056 0.000 0.287 118 L C -0.728 176.244 176.870 0.170 0.000 1.023 118 L CA -0.423 54.381 54.840 -0.061 0.000 0.819 118 L CB 1.052 43.043 42.059 -0.113 0.000 1.212 118 L HN 0.560 nan 8.230 nan 0.000 0.420 119 E N 3.794 124.150 120.200 0.261 0.000 2.246 119 E HA 0.680 4.996 4.350 -0.056 0.000 0.266 119 E C 0.225 176.944 176.600 0.199 0.000 0.880 119 E CA 0.195 56.712 56.400 0.195 0.000 0.762 119 E CB 1.376 31.148 29.700 0.120 0.000 1.180 119 E HN 0.858 nan 8.360 nan 0.000 0.416 120 G N 4.505 113.370 108.800 0.109 0.000 2.547 120 G HA2 -0.351 3.576 3.960 -0.056 0.000 0.271 120 G HA3 -0.351 3.576 3.960 -0.056 0.000 0.271 120 G C 0.079 175.022 174.900 0.071 0.000 1.209 120 G CA 0.319 45.467 45.100 0.079 0.000 0.959 120 G HN 0.563 nan 8.290 nan 0.000 0.563 121 K N 0.205 120.633 120.400 0.046 0.000 2.500 121 K HA 0.418 4.704 4.320 -0.056 0.000 0.206 121 K C 0.386 177.016 176.600 0.050 0.000 1.034 121 K CA 0.056 56.374 56.287 0.052 0.000 1.179 121 K CB 0.195 32.712 32.500 0.028 0.000 0.884 121 K HN 0.402 nan 8.250 nan 0.000 0.493 122 I N 1.900 122.468 120.570 -0.004 0.000 2.339 122 I HA 0.137 4.274 4.170 -0.056 0.000 0.290 122 I C -0.502 175.436 176.117 -0.298 0.000 0.994 122 I CA -1.288 59.891 61.300 -0.201 0.000 1.191 122 I CB 1.087 38.880 38.000 -0.345 0.000 1.343 122 I HN -0.044 nan 8.210 nan 0.000 0.458 123 L N 7.876 128.772 121.223 -0.545 0.000 2.361 123 L HA 0.354 4.661 4.340 -0.056 0.000 0.278 123 L C -1.102 175.330 176.870 -0.730 0.000 1.113 123 L CA 0.666 55.077 54.840 -0.715 0.000 0.849 123 L CB -0.225 41.124 42.059 -1.184 0.000 1.155 123 L HN 0.250 nan 8.230 nan 0.000 0.452 124 F N 6.277 125.943 119.950 -0.472 0.000 2.427 124 F HA 0.575 5.084 4.527 -0.030 0.000 0.346 124 F C -0.255 175.227 175.800 -0.530 0.000 1.120 124 F CA -0.594 57.145 58.000 -0.436 0.000 1.033 124 F CB 1.608 40.324 39.000 -0.474 0.000 1.126 124 F HN 0.362 nan 8.300 nan 0.000 0.462 125 L N 4.630 125.716 121.223 -0.228 0.000 2.438 125 L HA 0.494 4.800 4.340 -0.056 0.000 0.270 125 L C -1.338 175.200 176.870 -0.552 0.000 0.972 125 L CA -0.390 54.241 54.840 -0.348 0.000 0.831 125 L CB 1.531 43.394 42.059 -0.327 0.000 1.273 125 L HN 0.530 nan 8.230 nan 0.000 0.405 126 N N 6.058 124.357 118.700 -0.669 0.000 2.424 126 N HA 0.484 5.190 4.740 -0.056 0.000 0.271 126 N C -2.223 173.177 175.510 -0.182 0.000 0.985 126 N CA -1.977 50.661 53.050 -0.687 0.000 0.921 126 N CB 2.487 40.481 38.487 -0.822 0.000 1.149 126 N HN 0.448 nan 8.380 nan 0.000 0.492 127 P HA 0.105 nan 4.420 nan 0.000 0.242 127 P C 0.550 177.953 177.300 0.173 0.000 1.197 127 P CA 0.550 63.711 63.100 0.101 0.000 0.765 127 P CB 0.011 31.718 31.700 0.012 0.000 0.936 128 G N 0.026 108.837 108.800 0.017 0.000 2.760 128 G HA2 -0.162 3.765 3.960 -0.056 0.000 0.246 128 G HA3 -0.162 3.765 3.960 -0.056 0.000 0.246 128 G C -0.786 174.085 174.900 -0.048 0.000 1.359 128 G CA -0.257 44.828 45.100 -0.025 0.000 0.861 128 G HN 0.342 nan 8.290 nan 0.000 0.541 129 S N -1.128 114.532 115.700 -0.067 0.000 2.457 129 S HA 0.540 4.977 4.470 -0.056 0.000 0.289 129 S C 1.420 175.992 174.600 -0.046 0.000 1.163 129 S CA 0.086 58.205 58.200 -0.135 0.000 1.078 129 S CB 1.005 64.025 63.200 -0.300 0.000 0.987 129 S HN 1.141 nan 8.310 nan 0.000 0.482 130 I N 4.292 124.849 120.570 -0.022 0.000 3.291 130 I HA 0.004 4.141 4.170 -0.056 0.000 0.279 130 I C 0.966 177.103 176.117 0.033 0.000 1.294 130 I CA 0.744 62.066 61.300 0.037 0.000 1.428 130 I CB 0.111 38.142 38.000 0.052 0.000 1.070 130 I HN 0.639 nan 8.210 nan 0.000 0.478 131 S N -1.010 114.706 115.700 0.027 0.000 2.691 131 S HA 0.238 4.674 4.470 -0.056 0.000 0.258 131 S C 0.435 175.066 174.600 0.051 0.000 1.078 131 S CA -0.284 57.947 58.200 0.052 0.000 1.000 131 S CB 0.781 64.040 63.200 0.099 0.000 0.942 131 S HN 0.349 nan 8.310 nan 0.000 0.521 132 Q N 1.867 121.696 119.800 0.048 0.000 3.300 132 Q HA 0.262 4.569 4.340 -0.056 0.000 0.271 132 Q C -2.937 173.155 176.000 0.154 0.000 0.926 132 Q CA -1.711 54.153 55.803 0.103 0.000 0.788 132 Q CB 1.972 30.810 28.738 0.166 0.000 1.385 132 Q HN 0.230 nan 8.270 nan 0.000 0.424 133 P HA 0.077 nan 4.420 nan 0.000 0.268 133 P C -0.427 176.912 177.300 0.066 0.000 1.205 133 P CA -0.000 63.130 63.100 0.050 0.000 0.771 133 P CB 0.998 32.689 31.700 -0.014 0.000 0.858 134 R N 1.094 121.637 120.500 0.070 0.000 2.888 134 R HA 0.708 5.014 4.340 -0.056 0.000 0.264 134 R C 0.679 176.994 176.300 0.025 0.000 1.045 134 R CA -0.032 56.091 56.100 0.039 0.000 0.962 134 R CB 1.122 31.437 30.300 0.024 0.000 1.210 134 R HN 0.818 nan 8.270 nan 0.000 0.479 135 G N -0.072 108.739 108.800 0.017 0.000 2.553 135 G HA2 -0.377 3.550 3.960 -0.056 0.000 0.242 135 G HA3 -0.377 3.550 3.960 -0.056 0.000 0.242 135 G C 0.774 175.682 174.900 0.013 0.000 1.277 135 G CA 0.555 45.667 45.100 0.020 0.000 0.910 135 G HN 0.692 nan 8.290 nan 0.000 0.576 136 T N -1.630 112.933 114.554 0.015 0.000 2.985 136 T HA 0.262 4.579 4.350 -0.056 0.000 0.266 136 T C 1.323 176.032 174.700 0.014 0.000 1.076 136 T CA 1.507 63.617 62.100 0.016 0.000 1.135 136 T CB 0.066 68.947 68.868 0.022 0.000 0.890 136 T HN 0.689 nan 8.240 nan 0.000 0.480 137 I N 2.583 123.150 120.570 -0.004 0.000 2.304 137 I HA 0.390 4.526 4.170 -0.056 0.000 0.291 137 I C 0.721 176.808 176.117 -0.048 0.000 1.018 137 I CA -0.586 60.702 61.300 -0.021 0.000 1.260 137 I CB 1.315 39.276 38.000 -0.065 0.000 1.390 137 I HN 0.170 nan 8.210 nan 0.000 0.475 138 R N 3.355 123.831 120.500 -0.040 0.000 2.388 138 R HA 0.139 4.445 4.340 -0.056 0.000 0.247 138 R C 0.149 176.403 176.300 -0.077 0.000 0.931 138 R CA -0.204 55.873 56.100 -0.038 0.000 1.082 138 R CB 0.035 30.329 30.300 -0.010 0.000 1.135 138 R HN 0.530 nan 8.270 nan 0.000 0.525 139 E N 0.303 120.404 120.200 -0.165 0.000 2.191 139 E HA 0.166 4.483 4.350 -0.056 0.000 0.278 139 E C -0.775 175.707 176.600 -0.196 0.000 0.972 139 E CA -0.520 55.734 56.400 -0.243 0.000 0.804 139 E CB 0.987 30.340 29.700 -0.579 0.000 1.110 139 E HN 0.028 nan 8.360 nan 0.000 0.394 140 C N 4.970 124.197 119.300 -0.123 0.000 2.648 140 C HA 0.385 4.811 4.460 -0.056 0.000 0.419 140 C C -0.064 174.888 174.990 -0.064 0.000 1.352 140 C CA -0.338 58.642 59.018 -0.062 0.000 1.816 140 C CB -1.501 26.229 27.740 -0.016 0.000 2.598 140 C HN 0.558 nan 8.230 nan 0.000 0.598 141 L N 3.546 124.762 121.223 -0.012 0.000 2.424 141 L HA 0.652 4.959 4.340 -0.056 0.000 0.258 141 L C -0.517 176.455 176.870 0.169 0.000 0.995 141 L CA -0.710 54.146 54.840 0.027 0.000 0.821 141 L CB 1.655 43.701 42.059 -0.022 0.000 1.383 141 L HN 0.798 nan 8.230 nan 0.000 0.410 142 Y N 0.449 120.788 120.300 0.065 0.000 2.790 142 Y HA 0.964 5.480 4.550 -0.057 0.000 0.323 142 Y C -0.770 175.154 175.900 0.040 0.000 1.230 142 Y CA -1.237 56.889 58.100 0.044 0.000 1.121 142 Y CB 1.659 40.129 38.460 0.017 0.000 1.328 142 Y HN 0.537 nan 8.280 nan 0.000 0.514 143 A N 1.357 124.181 122.820 0.007 0.000 2.386 143 A HA 0.753 5.040 4.320 -0.056 0.000 0.311 143 A C -1.368 176.102 177.584 -0.190 0.000 1.068 143 A CA -1.087 50.770 52.037 -0.299 0.000 0.743 143 A CB 1.693 20.408 19.000 -0.475 0.000 1.258 143 A HN 0.825 nan 8.150 nan 0.000 0.429 144 R N 1.749 122.086 120.500 -0.273 0.000 2.387 144 R HA 0.633 4.940 4.340 -0.056 0.000 0.314 144 R C -1.755 174.441 176.300 -0.173 0.000 0.958 144 R CA -0.305 55.690 56.100 -0.176 0.000 0.846 144 R CB 1.391 31.611 30.300 -0.133 0.000 1.147 144 R HN 0.496 nan 8.270 nan 0.000 0.447 145 V N 4.106 123.954 119.914 -0.110 0.000 2.417 145 V HA 0.324 4.411 4.120 -0.056 0.000 0.291 145 V C -0.375 175.729 176.094 0.016 0.000 1.024 145 V CA -0.772 61.492 62.300 -0.060 0.000 0.861 145 V CB 1.657 33.423 31.823 -0.094 0.000 0.985 145 V HN 0.802 nan 8.190 nan 0.000 0.436 146 E N 4.714 124.949 120.200 0.058 0.000 2.151 146 E HA 0.628 4.945 4.350 -0.056 0.000 0.275 146 E C -1.304 175.386 176.600 0.150 0.000 0.936 146 E CA -0.564 55.886 56.400 0.083 0.000 0.777 146 E CB 2.365 32.098 29.700 0.056 0.000 1.108 146 E HN 0.523 nan 8.360 nan 0.000 0.401 147 I N 3.210 123.860 120.570 0.133 0.000 2.436 147 I HA 0.256 4.392 4.170 -0.056 0.000 0.289 147 I C -0.388 175.761 176.117 0.054 0.000 1.010 147 I CA -0.478 60.910 61.300 0.146 0.000 1.098 147 I CB 1.346 39.460 38.000 0.191 0.000 1.266 147 I HN 0.508 nan 8.210 nan 0.000 0.434 148 D N 2.660 123.054 120.400 -0.010 0.000 2.798 148 D HA 0.227 4.833 4.640 -0.056 0.000 0.308 148 D C 0.160 176.378 176.300 -0.138 0.000 1.187 148 D CA -0.549 53.427 54.000 -0.040 0.000 1.033 148 D CB 0.570 41.374 40.800 0.006 0.000 1.445 148 D HN 0.247 nan 8.370 nan 0.000 0.550 149 D N -0.655 119.670 120.400 -0.124 0.000 2.218 149 D HA -0.061 4.545 4.640 -0.056 0.000 0.204 149 D C 1.294 177.437 176.300 -0.263 0.000 0.976 149 D CA 1.219 55.117 54.000 -0.170 0.000 0.853 149 D CB 0.153 40.882 40.800 -0.119 0.000 0.939 149 D HN 0.297 nan 8.370 nan 0.000 0.481 150 S N -1.184 114.325 115.700 -0.319 0.000 2.483 150 S HA 0.072 4.509 4.470 -0.056 0.000 0.221 150 S C -0.056 174.017 174.600 -0.878 0.000 1.030 150 S CA 0.029 57.863 58.200 -0.611 0.000 0.925 150 S CB 0.688 63.462 63.200 -0.710 0.000 0.795 150 S HN 0.138 nan 8.310 nan 0.000 0.511 151 Y N -0.405 119.783 120.300 -0.187 0.000 2.504 151 Y HA 0.532 5.047 4.550 -0.057 0.000 0.344 151 Y C -1.171 174.593 175.900 -0.227 0.000 1.023 151 Y CA -1.825 56.184 58.100 -0.152 0.000 1.020 151 Y CB 0.834 39.270 38.460 -0.040 0.000 1.282 151 Y HN -0.076 nan 8.280 nan 0.000 0.454 152 F N 1.989 122.099 119.950 0.267 0.000 2.410 152 F HA 0.555 5.050 4.527 -0.053 0.000 0.349 152 F C 0.071 176.002 175.800 0.218 0.000 1.117 152 F CA -1.065 57.058 58.000 0.205 0.000 1.104 152 F CB 1.443 40.562 39.000 0.199 0.000 1.122 152 F HN 0.146 nan 8.300 nan 0.000 0.483 153 K N 2.858 123.434 120.400 0.293 0.000 2.358 153 K HA 0.665 4.952 4.320 -0.056 0.000 0.260 153 K C -1.735 174.913 176.600 0.080 0.000 0.956 153 K CA -0.456 55.908 56.287 0.129 0.000 0.834 153 K CB 1.251 33.772 32.500 0.036 0.000 1.102 153 K HN 0.415 nan 8.250 nan 0.000 0.431 154 V N 4.549 124.489 119.914 0.043 0.000 2.417 154 V HA 0.449 4.536 4.120 -0.056 0.000 0.291 154 V C -0.659 175.345 176.094 -0.151 0.000 1.024 154 V CA -0.801 61.445 62.300 -0.089 0.000 0.861 154 V CB 1.605 33.391 31.823 -0.061 0.000 0.985 154 V HN 0.782 nan 8.190 nan 0.000 0.436 155 D N 3.320 123.574 120.400 -0.243 0.000 2.481 155 D HA 0.519 5.125 4.640 -0.056 0.000 0.244 155 D C -0.970 175.107 176.300 -0.372 0.000 1.057 155 D CA -0.169 53.725 54.000 -0.178 0.000 0.848 155 D CB 2.503 43.249 40.800 -0.090 0.000 1.388 155 D HN 0.276 nan 8.370 nan 0.000 0.475 156 F N 1.212 121.131 119.950 -0.051 0.000 2.421 156 F HA 0.378 4.872 4.527 -0.056 0.000 0.337 156 F C 0.055 175.775 175.800 -0.133 0.000 1.105 156 F CA -0.745 57.196 58.000 -0.099 0.000 1.049 156 F CB 1.014 39.989 39.000 -0.041 0.000 1.139 156 F HN -0.007 nan 8.300 nan 0.000 0.479 157 L N 1.897 123.004 121.223 -0.193 0.000 2.354 157 L HA 0.546 4.852 4.340 -0.056 0.000 0.269 157 L C 0.365 177.059 176.870 -0.293 0.000 1.005 157 L CA -0.678 53.962 54.840 -0.334 0.000 0.819 157 L CB 2.069 43.689 42.059 -0.730 0.000 1.311 157 L HN 0.731 nan 8.230 nan 0.000 0.423 158 T N -1.434 113.057 114.554 -0.105 0.000 2.810 158 T HA 0.334 4.651 4.350 -0.056 0.000 0.277 158 T C 1.115 175.817 174.700 0.004 0.000 0.973 158 T CA -0.417 61.652 62.100 -0.052 0.000 0.949 158 T CB 0.586 69.449 68.868 -0.009 0.000 1.075 158 T HN 0.525 nan 8.240 nan 0.000 0.537 159 R N -0.061 120.434 120.500 -0.009 0.000 2.328 159 R HA 0.003 4.309 4.340 -0.056 0.000 0.207 159 R C 0.527 176.621 176.300 -0.344 0.000 1.056 159 R CA 0.817 56.877 56.100 -0.068 0.000 1.016 159 R CB -0.102 30.182 30.300 -0.025 0.000 0.872 159 R HN 0.599 nan 8.270 nan 0.000 0.471 160 D N -0.938 119.305 120.400 -0.262 0.000 2.363 160 D HA 0.031 4.637 4.640 -0.056 0.000 0.214 160 D C -0.316 175.886 176.300 -0.162 0.000 1.093 160 D CA 0.238 54.084 54.000 -0.255 0.000 0.837 160 D CB 0.272 41.044 40.800 -0.047 0.000 0.948 160 D HN 0.199 nan 8.370 nan 0.000 0.507 161 H N -0.552 118.628 119.070 0.185 0.000 2.941 161 H HA -0.118 4.405 4.556 -0.056 0.000 0.279 161 H C -0.430 174.967 175.328 0.114 0.000 1.247 161 H CA 0.676 56.853 56.048 0.214 0.000 1.129 161 H CB -1.904 28.002 29.762 0.240 0.000 1.313 161 H HN 0.313 nan 8.280 nan 0.000 0.384 162 E N 0.611 120.883 120.200 0.120 0.000 2.207 162 E HA 0.445 4.762 4.350 -0.056 0.000 0.270 162 E C 0.616 177.261 176.600 0.075 0.000 0.927 162 E CA -1.117 55.341 56.400 0.096 0.000 0.799 162 E CB 2.613 32.364 29.700 0.085 0.000 1.172 162 E HN -0.018 nan 8.360 nan 0.000 0.404 163 V N 2.628 122.581 119.914 0.066 0.000 2.599 163 V HA -0.116 3.970 4.120 -0.056 0.000 0.300 163 V C -0.188 175.981 176.094 0.124 0.000 1.034 163 V CA 0.243 62.585 62.300 0.069 0.000 1.115 163 V CB -0.496 31.350 31.823 0.039 0.000 0.934 163 V HN 0.513 nan 8.190 nan 0.000 0.485 164 Y N 8.459 128.768 120.300 0.014 0.000 2.383 164 Y HA 0.427 4.942 4.550 -0.057 0.000 0.344 164 Y C -1.769 174.146 175.900 0.025 0.000 0.986 164 Y CA -2.810 55.300 58.100 0.016 0.000 1.175 164 Y CB 1.105 39.573 38.460 0.014 0.000 1.152 164 Y HN 0.499 nan 8.280 nan 0.000 0.511 165 P HA 0.272 nan 4.420 nan 0.000 0.275 165 P C 0.403 177.591 177.300 -0.186 0.000 1.228 165 P CA 0.645 63.626 63.100 -0.199 0.000 0.786 165 P CB 1.360 32.934 31.700 -0.211 0.000 0.927 166 G N 1.186 109.945 108.800 -0.069 0.000 2.176 166 G HA2 -0.208 3.719 3.960 -0.056 0.000 0.232 166 G HA3 -0.208 3.719 3.960 -0.056 0.000 0.232 166 G C 0.451 175.361 174.900 0.017 0.000 0.986 166 G CA 0.167 45.244 45.100 -0.038 0.000 0.643 166 G HN 0.483 nan 8.290 nan 0.000 0.522 167 L N 0.736 122.000 121.223 0.067 0.000 2.781 167 L HA 0.317 4.623 4.340 -0.056 0.000 0.245 167 L C 1.202 178.223 176.870 0.251 0.000 1.118 167 L CA 0.150 55.062 54.840 0.121 0.000 0.918 167 L CB 0.482 42.588 42.059 0.078 0.000 1.246 167 L HN 0.148 nan 8.230 nan 0.000 0.526 168 S N 1.267 117.069 115.700 0.170 0.000 2.572 168 S HA 0.295 4.731 4.470 -0.056 0.000 0.279 168 S C -0.017 174.608 174.600 0.041 0.000 1.341 168 S CA 0.057 58.328 58.200 0.118 0.000 1.043 168 S CB 0.736 63.958 63.200 0.037 0.000 0.887 168 S HN 0.134 nan 8.310 nan 0.000 0.516 169 K N 1.713 122.102 120.400 -0.018 0.000 2.469 169 K HA 0.411 4.698 4.320 -0.056 0.000 0.254 169 K C -0.995 175.415 176.600 -0.316 0.000 0.939 169 K CA -0.655 55.499 56.287 -0.222 0.000 0.812 169 K CB 2.579 34.898 32.500 -0.301 0.000 1.301 169 K HN 0.632 nan 8.250 nan 0.000 0.433 170 E N 2.351 122.292 120.200 -0.432 0.000 2.199 170 E HA 0.404 4.720 4.350 -0.056 0.000 0.265 170 E C -1.561 174.817 176.600 -0.369 0.000 0.882 170 E CA -0.591 55.639 56.400 -0.284 0.000 0.759 170 E CB 0.847 30.420 29.700 -0.211 0.000 1.148 170 E HN 0.286 nan 8.360 nan 0.000 0.412 171 F N 2.257 122.337 119.950 0.216 0.000 2.482 171 F HA 0.347 4.839 4.527 -0.058 0.000 0.331 171 F C 0.284 176.243 175.800 0.265 0.000 1.115 171 F CA -0.868 57.279 58.000 0.245 0.000 0.955 171 F CB 1.970 41.156 39.000 0.309 0.000 1.136 171 F HN 0.301 nan 8.300 nan 0.000 0.452 172 S N 3.124 119.035 115.700 0.352 0.000 2.562 172 S HA 0.727 5.164 4.470 -0.056 0.000 0.275 172 S C -0.137 174.470 174.600 0.012 0.000 1.281 172 S CA -1.064 57.203 58.200 0.111 0.000 1.045 172 S CB 1.489 64.716 63.200 0.046 0.000 0.962 172 S HN 0.641 nan 8.310 nan 0.000 0.503 173 R N 0.000 120.394 120.500 -0.177 0.000 2.786 173 R HA 0.000 4.306 4.340 -0.056 0.000 0.208 173 R CA 0.000 55.986 56.100 -0.190 0.000 0.921 173 R CB 0.000 30.060 30.300 -0.399 0.000 0.687 173 R HN 0.000 nan 8.270 nan 0.000 0.535