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 1k68_1_A DATA FIRST_RESID 9 DATA SEQUENCE AHKKIFLVED NKADIRLIQE ALANSTVPHE VVTVRDGMEA MAYLRQEGEY DATA SEQUENCE ANASRPDLIL LXLNLPKKDG REVLAEIKSD PTLKRIPVVV LSTSINEDDI DATA SEQUENCE FHSYDLHVNC YITKSANLSQ LFQIVKGIEE FWLSTATLPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.691 177.584 0.179 0.000 1.274 9 A CA 0.000 52.111 52.037 0.124 0.000 0.836 9 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 10 H N -0.181 118.919 119.070 0.049 0.000 2.572 10 H HA 0.697 5.249 4.556 -0.006 0.000 0.359 10 H C -1.048 174.339 175.328 0.098 0.000 1.134 10 H CA -0.651 55.446 56.048 0.081 0.000 1.187 10 H CB 1.225 31.026 29.762 0.065 0.000 1.597 10 H HN 0.357 nan 8.280 nan 0.000 0.524 11 K N 2.231 122.628 120.400 -0.005 0.000 2.110 11 K HA 0.279 4.596 4.320 -0.006 0.000 0.263 11 K C -0.117 176.411 176.600 -0.120 0.000 0.975 11 K CA -0.845 55.378 56.287 -0.107 0.000 0.895 11 K CB 1.975 34.458 32.500 -0.029 0.000 1.060 11 K HN 0.526 nan 8.250 nan 0.000 0.448 12 K N 3.417 123.730 120.400 -0.145 0.000 2.185 12 K HA 0.359 4.675 4.320 -0.006 0.000 0.269 12 K C -1.023 175.565 176.600 -0.020 0.000 0.987 12 K CA -0.489 55.769 56.287 -0.047 0.000 0.865 12 K CB 0.744 33.225 32.500 -0.031 0.000 1.090 12 K HN 0.521 nan 8.250 nan 0.000 0.450 13 I N 4.410 124.987 120.570 0.013 0.000 2.406 13 I HA 0.263 4.430 4.170 -0.006 0.000 0.290 13 I C -0.891 175.263 176.117 0.062 0.000 0.999 13 I CA -0.950 60.348 61.300 -0.003 0.000 1.124 13 I CB 1.187 39.157 38.000 -0.050 0.000 1.289 13 I HN 0.532 nan 8.210 nan 0.000 0.441 14 F N 8.079 127.940 119.950 -0.148 0.000 2.361 14 F HA 0.480 5.003 4.527 -0.006 0.000 0.364 14 F C -0.795 174.887 175.800 -0.197 0.000 1.120 14 F CA -1.001 56.874 58.000 -0.209 0.000 1.102 14 F CB 1.105 39.972 39.000 -0.222 0.000 1.183 14 F HN 0.241 nan 8.300 nan 0.000 0.476 15 L N 7.843 128.775 121.223 -0.485 0.000 2.265 15 L HA 0.557 4.893 4.340 -0.006 0.000 0.289 15 L C -1.339 175.150 176.870 -0.634 0.000 1.033 15 L CA -0.396 54.180 54.840 -0.441 0.000 0.814 15 L CB 1.120 43.017 42.059 -0.271 0.000 1.203 15 L HN 0.329 nan 8.230 nan 0.000 0.423 16 V N 5.021 124.610 119.914 -0.541 0.000 2.294 16 V HA 0.644 4.761 4.120 -0.006 0.000 0.272 16 V C -0.294 175.632 176.094 -0.280 0.000 1.027 16 V CA -0.362 61.657 62.300 -0.468 0.000 0.823 16 V CB 0.573 32.166 31.823 -0.383 0.000 1.030 16 V HN 0.843 nan 8.190 nan 0.000 0.457 17 E N 3.224 123.282 120.200 -0.236 0.000 2.363 17 E HA 0.343 4.689 4.350 -0.006 0.000 0.281 17 E C -0.246 176.280 176.600 -0.123 0.000 0.953 17 E CA -0.432 55.873 56.400 -0.160 0.000 0.778 17 E CB 1.922 31.532 29.700 -0.151 0.000 1.220 17 E HN 0.476 nan 8.360 nan 0.000 0.431 18 D N 2.301 122.648 120.400 -0.089 0.000 2.423 18 D HA -0.020 4.616 4.640 -0.006 0.000 0.212 18 D C -0.080 176.190 176.300 -0.049 0.000 1.060 18 D CA -0.157 53.805 54.000 -0.064 0.000 0.872 18 D CB -0.039 40.732 40.800 -0.049 0.000 1.012 18 D HN 0.312 nan 8.370 nan 0.000 0.503 19 N N 1.911 120.582 118.700 -0.048 0.000 2.416 19 N HA -0.033 4.704 4.740 -0.006 0.000 0.271 19 N C 0.718 176.209 175.510 -0.032 0.000 1.245 19 N CA 0.095 53.124 53.050 -0.035 0.000 0.940 19 N CB 0.843 39.310 38.487 -0.033 0.000 1.175 19 N HN 0.113 nan 8.380 nan 0.000 0.483 20 K N 2.727 123.113 120.400 -0.023 0.000 2.152 20 K HA -0.161 4.155 4.320 -0.006 0.000 0.206 20 K C 1.773 178.367 176.600 -0.011 0.000 1.048 20 K CA 1.534 57.810 56.287 -0.018 0.000 0.933 20 K CB 0.041 32.534 32.500 -0.012 0.000 0.721 20 K HN 0.607 nan 8.250 nan 0.000 0.447 21 A N 1.901 124.716 122.820 -0.007 0.000 1.877 21 A HA -0.208 4.108 4.320 -0.006 0.000 0.216 21 A C 1.644 179.230 177.584 0.004 0.000 1.186 21 A CA 1.912 53.950 52.037 0.002 0.000 0.620 21 A CB -0.412 18.590 19.000 0.002 0.000 0.822 21 A HN 0.169 nan 8.150 nan 0.000 0.443 22 D N -0.023 120.373 120.400 -0.008 0.000 2.144 22 D HA -0.089 4.548 4.640 -0.006 0.000 0.200 22 D C 1.876 178.163 176.300 -0.021 0.000 0.978 22 D CA 0.985 54.977 54.000 -0.012 0.000 0.833 22 D CB -0.358 40.423 40.800 -0.031 0.000 0.961 22 D HN 0.516 nan 8.370 nan 0.000 0.470 23 I N 0.695 121.245 120.570 -0.032 0.000 2.163 23 I HA -0.277 3.890 4.170 -0.006 0.000 0.243 23 I C 2.655 178.762 176.117 -0.017 0.000 1.085 23 I CA 0.978 62.253 61.300 -0.041 0.000 1.347 23 I CB -0.168 37.804 38.000 -0.047 0.000 1.044 23 I HN -0.055 nan 8.210 nan 0.000 0.408 24 R N 1.202 121.702 120.500 0.001 0.000 2.082 24 R HA -0.222 4.115 4.340 -0.006 0.000 0.234 24 R C 2.472 178.802 176.300 0.050 0.000 1.136 24 R CA 1.778 57.892 56.100 0.023 0.000 0.935 24 R CB -0.448 29.867 30.300 0.025 0.000 0.842 24 R HN 0.314 nan 8.270 nan 0.000 0.430 25 L N 0.773 122.035 121.223 0.064 0.000 2.012 25 L HA -0.200 4.137 4.340 -0.006 0.000 0.210 25 L C 2.326 179.241 176.870 0.075 0.000 1.073 25 L CA 1.599 56.516 54.840 0.128 0.000 0.748 25 L CB -0.252 41.885 42.059 0.129 0.000 0.891 25 L HN 0.335 nan 8.230 nan 0.000 0.431 26 I N -0.465 120.106 120.570 0.002 0.000 2.208 26 I HA -0.362 3.805 4.170 -0.006 0.000 0.245 26 I C 2.583 178.669 176.117 -0.053 0.000 1.097 26 I CA 1.547 62.812 61.300 -0.058 0.000 1.363 26 I CB -0.411 37.547 38.000 -0.070 0.000 1.051 26 I HN 0.435 nan 8.210 nan 0.000 0.413 27 Q N 0.195 119.985 119.800 -0.017 0.000 2.170 27 Q HA -0.192 4.145 4.340 -0.006 0.000 0.203 27 Q C 2.115 178.132 176.000 0.029 0.000 0.976 27 Q CA 1.045 56.848 55.803 0.001 0.000 0.858 27 Q CB -0.024 28.719 28.738 0.008 0.000 0.907 27 Q HN 0.463 nan 8.270 nan 0.000 0.433 28 E N 0.542 120.785 120.200 0.072 0.000 2.072 28 E HA -0.113 4.234 4.350 -0.006 0.000 0.190 28 E C 1.939 178.617 176.600 0.129 0.000 0.982 28 E CA 1.075 57.571 56.400 0.160 0.000 0.803 28 E CB -0.196 29.679 29.700 0.290 0.000 0.755 28 E HN 0.331 nan 8.360 nan 0.000 0.453 29 A N 1.253 123.989 122.820 -0.140 0.000 1.898 29 A HA -0.103 4.214 4.320 -0.006 0.000 0.216 29 A C 2.360 179.794 177.584 -0.248 0.000 1.181 29 A CA 0.995 52.635 52.037 -0.662 0.000 0.620 29 A CB -0.690 17.687 19.000 -1.038 0.000 0.819 29 A HN 0.177 nan 8.150 nan 0.000 0.442 30 L N -0.837 120.316 121.223 -0.117 0.000 2.201 30 L HA -0.121 4.216 4.340 -0.006 0.000 0.212 30 L C 2.898 179.802 176.870 0.057 0.000 1.105 30 L CA 0.747 55.586 54.840 -0.002 0.000 0.775 30 L CB -0.417 41.652 42.059 0.017 0.000 0.913 30 L HN 0.438 nan 8.230 nan 0.000 0.440 31 A N -0.318 122.526 122.820 0.040 0.000 2.066 31 A HA -0.089 4.227 4.320 -0.006 0.000 0.218 31 A C 1.518 179.131 177.584 0.049 0.000 1.157 31 A CA 0.987 53.054 52.037 0.051 0.000 0.670 31 A CB -0.291 18.744 19.000 0.059 0.000 0.804 31 A HN 0.390 nan 8.150 nan 0.000 0.453 32 N N 1.179 119.917 118.700 0.063 0.000 2.389 32 N HA 0.048 4.785 4.740 -0.006 0.000 0.237 32 N C 0.000 175.541 175.510 0.052 0.000 1.148 32 N CA 0.541 53.637 53.050 0.077 0.000 0.854 32 N CB 0.155 38.735 38.487 0.155 0.000 1.115 32 N HN 0.561 nan 8.380 nan 0.000 0.492 33 S N -0.837 114.883 115.700 0.033 0.000 2.617 33 S HA 0.120 4.586 4.470 -0.006 0.000 0.269 33 S C 1.613 176.208 174.600 -0.009 0.000 1.292 33 S CA -0.477 57.743 58.200 0.035 0.000 1.010 33 S CB 1.213 64.454 63.200 0.068 0.000 0.944 33 S HN 0.322 nan 8.310 nan 0.000 0.536 34 T N -1.947 112.611 114.554 0.007 0.000 3.118 34 T HA 0.163 4.510 4.350 -0.006 0.000 0.260 34 T C 0.289 174.960 174.700 -0.048 0.000 1.139 34 T CA 0.075 62.171 62.100 -0.006 0.000 1.085 34 T CB -0.497 68.381 68.868 0.017 0.000 0.934 34 T HN 0.481 nan 8.240 nan 0.000 0.518 35 V N 2.190 122.028 119.914 -0.127 0.000 2.612 35 V HA 0.405 4.522 4.120 -0.006 0.000 0.301 35 V C -2.773 173.005 176.094 -0.527 0.000 1.059 35 V CA -2.379 59.794 62.300 -0.210 0.000 0.886 35 V CB 2.107 33.867 31.823 -0.105 0.000 1.007 35 V HN 0.045 nan 8.190 nan 0.000 0.426 36 P HA 0.145 nan 4.420 nan 0.000 0.264 36 P C -0.726 176.381 177.300 -0.323 0.000 1.183 36 P CA 0.563 63.497 63.100 -0.276 0.000 0.763 36 P CB 0.224 31.864 31.700 -0.100 0.000 0.807 37 H N 0.556 119.676 119.070 0.085 0.000 2.855 37 H HA 0.384 4.936 4.556 -0.006 0.000 0.363 37 H C -0.477 174.936 175.328 0.142 0.000 1.185 37 H CA -0.704 55.411 56.048 0.112 0.000 1.174 37 H CB 1.630 31.429 29.762 0.062 0.000 1.857 37 H HN 0.409 nan 8.280 nan 0.000 0.565 38 E N 1.443 121.842 120.200 0.331 0.000 2.133 38 E HA 0.443 4.789 4.350 -0.006 0.000 0.274 38 E C -1.344 175.352 176.600 0.159 0.000 0.930 38 E CA -0.695 55.858 56.400 0.254 0.000 0.770 38 E CB 1.088 31.002 29.700 0.356 0.000 1.104 38 E HN 0.220 nan 8.360 nan 0.000 0.403 39 V N 5.218 125.201 119.914 0.115 0.000 2.357 39 V HA 0.295 4.411 4.120 -0.006 0.000 0.284 39 V C -0.329 175.794 176.094 0.049 0.000 1.018 39 V CA -0.814 61.524 62.300 0.063 0.000 0.841 39 V CB 1.443 33.287 31.823 0.034 0.000 0.991 39 V HN 0.516 nan 8.190 nan 0.000 0.437 40 V N 4.207 124.148 119.914 0.045 0.000 2.417 40 V HA 0.504 4.620 4.120 -0.006 0.000 0.291 40 V C 0.236 176.255 176.094 -0.125 0.000 1.024 40 V CA -0.176 62.139 62.300 0.025 0.000 0.861 40 V CB 2.067 33.943 31.823 0.089 0.000 0.985 40 V HN 0.938 nan 8.190 nan 0.000 0.436 41 T N 4.816 119.279 114.554 -0.152 0.000 2.792 41 T HA 0.632 4.978 4.350 -0.006 0.000 0.280 41 T C -0.332 174.213 174.700 -0.259 0.000 0.990 41 T CA -0.455 61.485 62.100 -0.265 0.000 0.960 41 T CB 1.528 70.301 68.868 -0.160 0.000 0.939 41 T HN 0.645 nan 8.240 nan 0.000 0.439 42 V N 1.743 121.406 119.914 -0.418 0.000 2.815 42 V HA 0.644 4.760 4.120 -0.006 0.000 0.314 42 V C 0.293 176.252 176.094 -0.226 0.000 1.064 42 V CA -1.267 60.878 62.300 -0.258 0.000 0.952 42 V CB 2.018 33.688 31.823 -0.255 0.000 1.020 42 V HN 0.814 nan 8.190 nan 0.000 0.439 43 R N 1.121 121.553 120.500 -0.114 0.000 2.393 43 R HA 0.362 4.698 4.340 -0.006 0.000 0.244 43 R C -0.673 175.585 176.300 -0.069 0.000 0.920 43 R CA 0.258 56.302 56.100 -0.093 0.000 1.076 43 R CB 0.080 30.347 30.300 -0.054 0.000 1.119 43 R HN 1.043 nan 8.270 nan 0.000 0.524 44 D N -3.461 116.902 120.400 -0.061 0.000 2.609 44 D HA 0.187 4.824 4.640 -0.006 0.000 0.239 44 D C 0.724 177.007 176.300 -0.027 0.000 1.229 44 D CA -0.797 53.182 54.000 -0.035 0.000 0.808 44 D CB 0.664 41.462 40.800 -0.004 0.000 1.448 44 D HN -0.142 nan 8.370 nan 0.000 0.433 45 G N 0.111 108.902 108.800 -0.016 0.000 2.442 45 G HA2 -0.242 3.715 3.960 -0.006 0.000 0.219 45 G HA3 -0.242 3.715 3.960 -0.006 0.000 0.219 45 G C 1.162 176.079 174.900 0.029 0.000 1.141 45 G CA 0.917 46.017 45.100 -0.000 0.000 0.763 45 G HN 0.408 nan 8.290 nan 0.000 0.554 46 M N 0.641 120.264 119.600 0.038 0.000 2.065 46 M HA -0.037 4.440 4.480 -0.006 0.000 0.259 46 M C 2.477 178.833 176.300 0.094 0.000 1.071 46 M CA 1.123 56.460 55.300 0.062 0.000 1.109 46 M CB -1.176 31.460 32.600 0.061 0.000 1.313 46 M HN 0.158 nan 8.290 nan 0.000 0.408 47 E N 0.429 120.689 120.200 0.101 0.000 2.118 47 E HA -0.101 4.246 4.350 -0.006 0.000 0.195 47 E C 2.140 178.804 176.600 0.107 0.000 0.992 47 E CA 1.442 57.929 56.400 0.145 0.000 0.804 47 E CB -0.682 29.099 29.700 0.134 0.000 0.741 47 E HN 0.506 nan 8.360 nan 0.000 0.458 48 A N 1.545 124.424 122.820 0.099 0.000 1.859 48 A HA -0.220 4.096 4.320 -0.006 0.000 0.217 48 A C 2.218 179.917 177.584 0.190 0.000 1.198 48 A CA 2.121 54.280 52.037 0.203 0.000 0.629 48 A CB -0.429 18.626 19.000 0.091 0.000 0.830 48 A HN 0.130 nan 8.150 nan 0.000 0.446 49 M N -0.511 119.154 119.600 0.108 0.000 2.132 49 M HA -0.075 4.401 4.480 -0.006 0.000 0.263 49 M C 2.526 178.864 176.300 0.064 0.000 1.065 49 M CA 1.507 56.850 55.300 0.073 0.000 1.122 49 M CB -1.729 30.905 32.600 0.056 0.000 1.365 49 M HN 0.499 nan 8.290 nan 0.000 0.411 50 A N -0.784 122.095 122.820 0.098 0.000 1.883 50 A HA -0.238 4.079 4.320 -0.006 0.000 0.217 50 A C 2.209 179.842 177.584 0.083 0.000 1.186 50 A CA 1.608 53.734 52.037 0.147 0.000 0.624 50 A CB -1.242 17.934 19.000 0.293 0.000 0.822 50 A HN 0.512 nan 8.150 nan 0.000 0.444 51 Y N 0.337 120.455 120.300 -0.303 0.000 2.145 51 Y HA -0.152 4.394 4.550 -0.006 0.000 0.286 51 Y C 2.026 177.693 175.900 -0.388 0.000 1.145 51 Y CA 1.951 59.684 58.100 -0.612 0.000 1.148 51 Y CB -0.170 37.807 38.460 -0.805 0.000 0.981 51 Y HN 0.220 nan 8.280 nan 0.000 0.507 52 L N -0.247 120.914 121.223 -0.104 0.000 2.141 52 L HA -0.150 4.187 4.340 -0.006 0.000 0.209 52 L C 1.959 178.763 176.870 -0.111 0.000 1.094 52 L CA 1.191 55.946 54.840 -0.141 0.000 0.763 52 L CB -0.354 41.654 42.059 -0.086 0.000 0.908 52 L HN 0.109 nan 8.230 nan 0.000 0.437 53 R N 0.043 120.504 120.500 -0.065 0.000 2.334 53 R HA 0.076 4.413 4.340 -0.006 0.000 0.220 53 R C -0.062 176.208 176.300 -0.051 0.000 0.917 53 R CA -0.095 55.979 56.100 -0.043 0.000 1.073 53 R CB 0.129 30.424 30.300 -0.008 0.000 1.056 53 R HN 0.322 nan 8.270 nan 0.000 0.506 54 Q N 1.085 120.827 119.800 -0.096 0.000 2.439 54 Q HA -0.208 4.128 4.340 -0.006 0.000 0.325 54 Q C -1.146 174.848 176.000 -0.010 0.000 1.372 54 Q CA 0.903 56.652 55.803 -0.090 0.000 0.909 54 Q CB -1.123 27.550 28.738 -0.108 0.000 1.167 54 Q HN 0.455 nan 8.270 nan 0.000 0.418 55 E N -0.491 119.743 120.200 0.057 0.000 2.175 55 E HA 0.537 4.884 4.350 -0.006 0.000 0.278 55 E C 0.953 177.593 176.600 0.067 0.000 0.969 55 E CA 0.005 56.441 56.400 0.059 0.000 0.796 55 E CB 1.499 31.240 29.700 0.068 0.000 1.104 55 E HN 0.430 nan 8.360 nan 0.000 0.395 56 G N 3.405 112.204 108.800 -0.000 0.000 2.527 56 G HA2 -0.447 3.510 3.960 -0.006 0.000 0.268 56 G HA3 -0.447 3.510 3.960 -0.006 0.000 0.268 56 G C 0.950 175.776 174.900 -0.123 0.000 1.175 56 G CA 0.492 45.559 45.100 -0.056 0.000 0.962 56 G HN 0.777 nan 8.290 nan 0.000 0.560 57 E N -0.396 119.652 120.200 -0.253 0.000 2.171 57 E HA -0.167 4.180 4.350 -0.006 0.000 0.197 57 E C 1.747 178.176 176.600 -0.285 0.000 0.997 57 E CA 1.983 58.196 56.400 -0.311 0.000 0.810 57 E CB -0.349 29.082 29.700 -0.448 0.000 0.738 57 E HN 0.722 nan 8.360 nan 0.000 0.467 58 Y N 0.613 120.870 120.300 -0.072 0.000 2.581 58 Y HA 0.315 4.862 4.550 -0.005 0.000 0.346 58 Y C 2.069 177.847 175.900 -0.203 0.000 1.147 58 Y CA -0.369 57.618 58.100 -0.189 0.000 1.353 58 Y CB -0.099 38.206 38.460 -0.258 0.000 1.187 58 Y HN 0.190 nan 8.280 nan 0.000 0.505 59 A N 0.964 123.760 122.820 -0.040 0.000 1.908 59 A HA -0.206 4.110 4.320 -0.006 0.000 0.218 59 A C 1.916 179.461 177.584 -0.064 0.000 1.181 59 A CA 1.772 53.780 52.037 -0.049 0.000 0.627 59 A CB -0.249 nan 19.000 nan 0.000 0.818 59 A HN 0.467 nan 8.150 nan 0.000 0.445 60 N N -0.285 118.377 118.700 -0.063 0.000 2.205 60 N HA 0.231 4.967 4.740 -0.006 0.000 0.201 60 N C 0.267 175.725 175.510 -0.086 0.000 1.128 60 N CA 0.621 53.635 53.050 -0.061 0.000 0.867 60 N CB 0.139 38.607 38.487 -0.033 0.000 0.996 60 N HN 0.401 nan 8.380 nan 0.000 0.503 61 A N 1.835 124.561 122.820 -0.157 0.000 2.537 61 A HA 0.194 4.511 4.320 -0.006 0.000 0.260 61 A C 0.905 178.348 177.584 -0.235 0.000 1.082 61 A CA -0.216 51.667 52.037 -0.256 0.000 0.765 61 A CB -0.174 18.381 19.000 -0.741 0.000 1.019 61 A HN 0.289 nan 8.150 nan 0.000 0.507 62 S N 3.266 118.909 115.700 -0.095 0.000 2.579 62 S HA 0.255 4.721 4.470 -0.006 0.000 0.275 62 S C 0.438 174.992 174.600 -0.077 0.000 1.345 62 S CA -0.581 57.578 58.200 -0.067 0.000 1.031 62 S CB 0.523 63.715 63.200 -0.014 0.000 0.892 62 S HN 0.826 nan 8.310 nan 0.000 0.529 63 R N 2.321 122.773 120.500 -0.080 0.000 2.522 63 R HA 0.187 4.523 4.340 -0.006 0.000 0.284 63 R C -2.144 174.120 176.300 -0.060 0.000 1.032 63 R CA -1.335 54.715 56.100 -0.083 0.000 1.049 63 R CB 0.056 30.311 30.300 -0.074 0.000 0.956 63 R HN 0.550 nan 8.270 nan 0.000 0.422 64 P HA 0.049 nan 4.420 nan 0.000 0.274 64 P C -0.767 176.505 177.300 -0.047 0.000 1.237 64 P CA -0.227 62.848 63.100 -0.041 0.000 0.793 64 P CB 0.892 32.574 31.700 -0.029 0.000 0.977 65 D N 0.051 120.422 120.400 -0.048 0.000 2.327 65 D HA 0.096 4.733 4.640 -0.006 0.000 0.205 65 D C 0.325 176.599 176.300 -0.044 0.000 0.989 65 D CA 0.893 54.866 54.000 -0.046 0.000 0.873 65 D CB 0.442 41.210 40.800 -0.054 0.000 0.955 65 D HN 0.151 nan 8.370 nan 0.000 0.515 66 L N 0.748 121.936 121.223 -0.057 0.000 2.493 66 L HA 0.407 4.743 4.340 -0.006 0.000 0.265 66 L C -1.764 175.057 176.870 -0.082 0.000 0.954 66 L CA -0.513 54.267 54.840 -0.100 0.000 0.844 66 L CB 2.472 44.458 42.059 -0.122 0.000 1.302 66 L HN -0.254 nan 8.230 nan 0.000 0.405 67 I N 5.508 126.007 120.570 -0.118 0.000 2.378 67 I HA 0.412 4.579 4.170 -0.006 0.000 0.291 67 I C -0.853 175.158 176.117 -0.177 0.000 0.992 67 I CA -0.556 60.702 61.300 -0.071 0.000 1.154 67 I CB 1.665 39.659 38.000 -0.010 0.000 1.315 67 I HN 0.433 nan 8.210 nan 0.000 0.448 68 L N 6.989 128.103 121.223 -0.182 0.000 2.280 68 L HA 0.477 4.814 4.340 -0.006 0.000 0.287 68 L C -0.527 176.211 176.870 -0.220 0.000 1.023 68 L CA -0.472 54.238 54.840 -0.217 0.000 0.819 68 L CB 1.529 43.468 42.059 -0.199 0.000 1.212 68 L HN 0.438 nan 8.230 nan 0.000 0.420 72 N N 2.456 121.137 118.700 -0.031 0.000 2.819 72 N HA 0.340 5.077 4.740 -0.006 0.000 0.284 72 N C -0.832 174.661 175.510 -0.028 0.000 1.196 72 N CA -0.100 52.939 53.050 -0.019 0.000 1.114 72 N CB 0.093 38.573 38.487 -0.012 0.000 1.437 72 N HN 0.173 nan 8.380 nan 0.000 0.518 73 L N 2.493 123.699 121.223 -0.029 0.000 2.344 73 L HA 0.583 4.919 4.340 -0.006 0.000 0.272 73 L C -2.069 174.789 176.870 -0.019 0.000 1.035 73 L CA -2.223 52.597 54.840 -0.033 0.000 0.807 73 L CB 1.498 43.531 42.059 -0.045 0.000 1.237 73 L HN 0.269 nan 8.230 nan 0.000 0.442 74 P HA 0.234 nan 4.420 nan 0.000 0.274 74 P C -0.247 177.052 177.300 -0.002 0.000 1.231 74 P CA -0.278 62.817 63.100 -0.008 0.000 0.790 74 P CB 0.888 32.583 31.700 -0.009 0.000 0.951 75 K N -0.654 119.749 120.400 0.005 0.000 9.188 75 K HA -0.244 4.072 4.320 -0.006 0.000 0.503 75 K C 0.326 176.933 176.600 0.013 0.000 0.367 75 K CA 1.631 57.924 56.287 0.011 0.000 1.958 75 K CB -1.230 31.280 32.500 0.017 0.000 0.698 75 K HN 0.556 nan 8.250 nan 0.000 1.029 76 K N 2.282 122.689 120.400 0.010 0.000 2.541 76 K HA 0.150 4.466 4.320 -0.006 0.000 0.250 76 K C -1.362 175.240 176.600 0.004 0.000 0.950 76 K CA -0.348 55.947 56.287 0.013 0.000 0.805 76 K CB 1.428 33.939 32.500 0.019 0.000 1.166 76 K HN 0.214 nan 8.250 nan 0.000 0.430 77 D N 2.519 122.924 120.400 0.007 0.000 2.377 77 D HA 0.120 4.756 4.640 -0.006 0.000 0.245 77 D C 1.195 177.494 176.300 -0.002 0.000 1.196 77 D CA -0.326 53.675 54.000 0.001 0.000 0.962 77 D CB 0.754 41.559 40.800 0.010 0.000 1.127 77 D HN 0.527 nan 8.370 nan 0.000 0.471 78 G N -0.709 108.081 108.800 -0.017 0.000 2.450 78 G HA2 -0.285 3.672 3.960 -0.006 0.000 0.220 78 G HA3 -0.285 3.672 3.960 -0.006 0.000 0.220 78 G C 1.789 176.685 174.900 -0.007 0.000 1.130 78 G CA 1.603 46.685 45.100 -0.030 0.000 0.760 78 G HN 0.698 nan 8.290 nan 0.000 0.557 79 R N 0.741 121.258 120.500 0.028 0.000 2.091 79 R HA -0.035 4.302 4.340 -0.006 0.000 0.238 79 R C 2.261 178.595 176.300 0.057 0.000 1.136 79 R CA 2.122 58.264 56.100 0.071 0.000 0.959 79 R CB -1.108 29.273 30.300 0.133 0.000 0.856 79 R HN 0.603 nan 8.270 nan 0.000 0.437 80 E N -0.007 120.221 120.200 0.047 0.000 2.072 80 E HA -0.067 4.280 4.350 -0.006 0.000 0.190 80 E C 2.197 178.810 176.600 0.023 0.000 0.982 80 E CA 1.100 57.524 56.400 0.041 0.000 0.803 80 E CB -0.034 29.688 29.700 0.036 0.000 0.755 80 E HN 0.351 nan 8.360 nan 0.000 0.453 81 V N 1.604 121.525 119.914 0.012 0.000 2.295 81 V HA -0.259 3.857 4.120 -0.006 0.000 0.246 81 V C 2.344 178.436 176.094 -0.003 0.000 1.049 81 V CA 1.473 63.777 62.300 0.007 0.000 1.024 81 V CB -0.454 31.368 31.823 -0.001 0.000 0.648 81 V HN 0.246 nan 8.190 nan 0.000 0.447 82 L N 1.101 122.313 121.223 -0.019 0.000 1.989 82 L HA -0.128 4.209 4.340 -0.006 0.000 0.211 82 L C 2.482 179.334 176.870 -0.029 0.000 1.071 82 L CA 2.532 57.349 54.840 -0.037 0.000 0.749 82 L CB -1.082 40.940 42.059 -0.062 0.000 0.890 82 L HN 0.215 nan 8.230 nan 0.000 0.431 83 A N -0.863 121.943 122.820 -0.023 0.000 1.908 83 A HA -0.262 4.055 4.320 -0.006 0.000 0.218 83 A C 2.198 179.785 177.584 0.005 0.000 1.181 83 A CA 2.058 54.087 52.037 -0.014 0.000 0.627 83 A CB -0.721 18.285 19.000 0.011 0.000 0.818 83 A HN 0.654 nan 8.150 nan 0.000 0.445 84 E N -0.602 119.604 120.200 0.010 0.000 2.107 84 E HA -0.066 4.280 4.350 -0.006 0.000 0.191 84 E C 1.869 178.472 176.600 0.006 0.000 0.982 84 E CA 0.907 57.315 56.400 0.012 0.000 0.809 84 E CB -0.190 29.520 29.700 0.017 0.000 0.756 84 E HN 0.706 nan 8.360 nan 0.000 0.459 85 I N 1.018 121.588 120.570 0.001 0.000 2.163 85 I HA -0.219 3.947 4.170 -0.006 0.000 0.240 85 I C 1.978 178.090 176.117 -0.008 0.000 1.081 85 I CA 0.891 62.188 61.300 -0.005 0.000 1.353 85 I CB -0.061 37.933 38.000 -0.009 0.000 1.054 85 I HN -0.072 nan 8.210 nan 0.000 0.407 86 K N 0.150 120.548 120.400 -0.004 0.000 2.555 86 K HA -0.011 4.305 4.320 -0.006 0.000 0.193 86 K C 1.899 178.505 176.600 0.009 0.000 1.032 86 K CA 0.603 56.893 56.287 0.005 0.000 1.004 86 K CB -0.087 32.435 32.500 0.037 0.000 0.804 86 K HN 0.161 nan 8.250 nan 0.000 0.496 87 S N 0.391 116.097 115.700 0.010 0.000 2.502 87 S HA -0.023 4.444 4.470 -0.006 0.000 0.215 87 S C 0.333 174.934 174.600 0.001 0.000 1.009 87 S CA -0.311 57.897 58.200 0.012 0.000 0.908 87 S CB 0.261 63.472 63.200 0.020 0.000 0.801 87 S HN 0.225 nan 8.310 nan 0.000 0.505 88 D N 1.780 122.178 120.400 -0.004 0.000 2.383 88 D HA 0.128 4.764 4.640 -0.006 0.000 0.252 88 D C -1.817 174.474 176.300 -0.015 0.000 1.166 88 D CA -1.658 52.337 54.000 -0.008 0.000 0.879 88 D CB 1.603 42.397 40.800 -0.010 0.000 1.164 88 D HN 0.092 nan 8.370 nan 0.000 0.462 89 P HA -0.136 nan 4.420 nan 0.000 0.217 89 P C 1.087 178.375 177.300 -0.021 0.000 1.148 89 P CA 1.254 64.344 63.100 -0.017 0.000 0.834 89 P CB 0.311 32.003 31.700 -0.013 0.000 0.783 90 T N -2.602 111.939 114.554 -0.022 0.000 3.042 90 T HA 0.128 4.475 4.350 -0.006 0.000 0.245 90 T C 1.448 176.130 174.700 -0.029 0.000 1.029 90 T CA 0.146 62.231 62.100 -0.025 0.000 1.120 90 T CB -0.476 68.376 68.868 -0.027 0.000 0.917 90 T HN -0.103 nan 8.240 nan 0.000 0.467 91 L N 1.438 122.644 121.223 -0.029 0.000 2.395 91 L HA 0.153 4.490 4.340 -0.006 0.000 0.218 91 L C 2.536 179.388 176.870 -0.030 0.000 1.130 91 L CA 0.887 55.707 54.840 -0.032 0.000 0.826 91 L CB -0.429 41.612 42.059 -0.030 0.000 0.941 91 L HN 0.365 nan 8.230 nan 0.000 0.451 92 K N 0.620 121.003 120.400 -0.028 0.000 2.360 92 K HA -0.173 4.144 4.320 -0.006 0.000 0.201 92 K C 1.879 178.459 176.600 -0.033 0.000 1.046 92 K CA 1.184 57.452 56.287 -0.032 0.000 0.940 92 K CB -0.176 32.300 32.500 -0.040 0.000 0.748 92 K HN 0.278 nan 8.250 nan 0.000 0.465 93 R N 0.689 121.171 120.500 -0.029 0.000 2.275 93 R HA 0.218 4.554 4.340 -0.006 0.000 0.199 93 R C 0.334 176.627 176.300 -0.013 0.000 0.989 93 R CA 0.016 56.105 56.100 -0.019 0.000 1.016 93 R CB -0.071 30.219 30.300 -0.017 0.000 0.918 93 R HN 0.205 nan 8.270 nan 0.000 0.473 94 I N 3.168 123.723 120.570 -0.025 0.000 2.517 94 I HA 0.062 4.229 4.170 -0.006 0.000 0.285 94 I C -2.138 173.950 176.117 -0.048 0.000 1.106 94 I CA -1.956 59.325 61.300 -0.033 0.000 1.402 94 I CB 0.602 38.576 38.000 -0.043 0.000 1.399 94 I HN -0.308 nan 8.210 nan 0.000 0.535 95 P HA 0.082 nan 4.420 nan 0.000 0.267 95 P C -0.813 176.341 177.300 -0.242 0.000 1.209 95 P CA 0.033 63.049 63.100 -0.139 0.000 0.763 95 P CB 0.673 32.289 31.700 -0.139 0.000 0.816 96 V N 5.465 125.233 119.914 -0.244 0.000 2.417 96 V HA 0.270 4.387 4.120 -0.006 0.000 0.291 96 V C 0.044 175.936 176.094 -0.337 0.000 1.024 96 V CA -0.573 61.580 62.300 -0.246 0.000 0.861 96 V CB 2.166 33.897 31.823 -0.153 0.000 0.985 96 V HN 0.183 nan 8.190 nan 0.000 0.436 97 V N 5.939 125.624 119.914 -0.381 0.000 2.350 97 V HA 0.325 4.442 4.120 -0.006 0.000 0.285 97 V C 0.050 175.966 176.094 -0.297 0.000 1.014 97 V CA -0.597 61.478 62.300 -0.375 0.000 0.831 97 V CB 1.818 33.361 31.823 -0.466 0.000 1.000 97 V HN 0.617 nan 8.190 nan 0.000 0.433 98 V N 6.687 126.416 119.914 -0.307 0.000 2.508 98 V HA 0.252 4.368 4.120 -0.006 0.000 0.281 98 V C -0.095 175.745 176.094 -0.423 0.000 1.041 98 V CA -0.071 62.002 62.300 -0.379 0.000 1.016 98 V CB 1.340 32.873 31.823 -0.484 0.000 0.984 98 V HN 0.613 nan 8.190 nan 0.000 0.478 99 L N 7.053 128.073 121.223 -0.338 0.000 2.377 99 L HA 0.731 5.067 4.340 -0.006 0.000 0.270 99 L C -0.104 176.616 176.870 -0.250 0.000 0.991 99 L CA 0.339 55.020 54.840 -0.265 0.000 0.851 99 L CB 1.523 43.473 42.059 -0.182 0.000 1.218 99 L HN 0.748 nan 8.230 nan 0.000 0.420 100 S N 0.739 116.278 115.700 -0.269 0.000 2.588 100 S HA 0.500 4.966 4.470 -0.006 0.000 0.275 100 S C 0.714 175.265 174.600 -0.081 0.000 1.130 100 S CA 0.050 58.141 58.200 -0.181 0.000 0.855 100 S CB 1.343 64.405 63.200 -0.230 0.000 1.116 100 S HN 0.641 nan 8.310 nan 0.000 0.472 101 T N -1.433 113.099 114.554 -0.037 0.000 3.055 101 T HA 0.100 4.447 4.350 -0.006 0.000 0.265 101 T C 1.004 175.728 174.700 0.040 0.000 1.111 101 T CA 0.841 62.943 62.100 0.003 0.000 1.118 101 T CB -0.426 68.443 68.868 0.001 0.000 0.909 101 T HN 0.728 nan 8.240 nan 0.000 0.501 102 S N 0.569 116.302 115.700 0.055 0.000 2.516 102 S HA 0.447 4.914 4.470 -0.006 0.000 0.282 102 S C 0.762 175.477 174.600 0.191 0.000 1.286 102 S CA -0.032 58.236 58.200 0.115 0.000 1.066 102 S CB 0.127 63.410 63.200 0.137 0.000 0.884 102 S HN 0.588 nan 8.310 nan 0.000 0.491 103 I N 4.240 124.888 120.570 0.130 0.000 3.974 103 I HA 0.429 4.596 4.170 -0.006 0.000 0.334 103 I C 0.670 176.831 176.117 0.073 0.000 1.437 103 I CA -0.471 60.897 61.300 0.114 0.000 1.113 103 I CB -0.969 37.077 38.000 0.076 0.000 1.063 103 I HN 0.813 nan 8.210 nan 0.000 0.400 104 N N 1.866 120.616 118.700 0.083 0.000 2.440 104 N HA 0.123 4.860 4.740 -0.006 0.000 0.265 104 N C 1.358 176.886 175.510 0.031 0.000 1.239 104 N CA 0.923 54.006 53.050 0.054 0.000 0.909 104 N CB 1.229 39.754 38.487 0.064 0.000 1.066 104 N HN 0.643 nan 8.380 nan 0.000 0.474 105 E N 3.458 123.667 120.200 0.015 0.000 2.118 105 E HA -0.219 4.127 4.350 -0.006 0.000 0.195 105 E C 1.097 177.722 176.600 0.041 0.000 0.992 105 E CA 1.746 58.152 56.400 0.009 0.000 0.804 105 E CB -0.456 29.245 29.700 0.001 0.000 0.741 105 E HN 0.736 nan 8.360 nan 0.000 0.458 106 D N 0.762 121.186 120.400 0.040 0.000 2.144 106 D HA -0.113 4.524 4.640 -0.006 0.000 0.200 106 D C 1.479 177.866 176.300 0.145 0.000 0.978 106 D CA 1.272 55.314 54.000 0.070 0.000 0.833 106 D CB -0.324 40.485 40.800 0.015 0.000 0.961 106 D HN 0.380 nan 8.370 nan 0.000 0.470 107 D N 0.419 120.888 120.400 0.116 0.000 2.144 107 D HA -0.052 4.584 4.640 -0.006 0.000 0.200 107 D C 2.328 178.689 176.300 0.103 0.000 0.978 107 D CA 0.320 54.426 54.000 0.176 0.000 0.833 107 D CB -0.103 40.830 40.800 0.221 0.000 0.961 107 D HN 0.268 nan 8.370 nan 0.000 0.470 108 I N 0.045 120.537 120.570 -0.129 0.000 2.142 108 I HA -0.246 3.921 4.170 -0.006 0.000 0.240 108 I C 2.282 178.405 176.117 0.010 0.000 1.078 108 I CA 0.758 61.810 61.300 -0.413 0.000 1.343 108 I CB -0.267 37.501 38.000 -0.386 0.000 1.046 108 I HN -0.087 nan 8.210 nan 0.000 0.405 109 F N 1.155 121.105 119.950 -0.001 0.000 2.102 109 F HA -0.315 4.206 4.527 -0.010 0.000 0.298 109 F C 2.715 178.588 175.800 0.122 0.000 1.105 109 F CA 2.162 60.202 58.000 0.068 0.000 1.239 109 F CB -0.401 38.622 39.000 0.039 0.000 0.991 109 F HN 0.067 nan 8.300 nan 0.000 0.474 110 H N -0.251 118.967 119.070 0.247 0.000 2.353 110 H HA -0.103 4.448 4.556 -0.007 0.000 0.300 110 H C 2.353 177.679 175.328 -0.004 0.000 1.090 110 H CA 1.985 58.116 56.048 0.137 0.000 1.327 110 H CB -0.530 29.324 29.762 0.153 0.000 1.383 110 H HN 0.253 nan 8.280 nan 0.000 0.508 111 S N -0.715 114.986 115.700 0.003 0.000 2.359 111 S HA -0.182 4.284 4.470 -0.006 0.000 0.224 111 S C 1.962 176.419 174.600 -0.238 0.000 1.035 111 S CA 1.465 59.595 58.200 -0.116 0.000 1.018 111 S CB -0.495 62.731 63.200 0.044 0.000 0.876 111 S HN 0.512 nan 8.310 nan 0.000 0.448 112 Y N 1.279 121.484 120.300 -0.158 0.000 2.242 112 Y HA -0.105 4.444 4.550 -0.001 0.000 0.291 112 Y C 2.404 178.097 175.900 -0.345 0.000 1.137 112 Y CA 1.083 59.059 58.100 -0.207 0.000 1.181 112 Y CB -0.252 38.075 38.460 -0.222 0.000 0.989 112 Y HN 0.215 nan 8.280 nan 0.000 0.527 113 D N 0.037 120.244 120.400 -0.321 0.000 2.218 113 D HA -0.134 4.503 4.640 -0.006 0.000 0.204 113 D C 1.502 177.555 176.300 -0.412 0.000 0.976 113 D CA 0.961 54.713 54.000 -0.412 0.000 0.853 113 D CB -0.154 40.410 40.800 -0.394 0.000 0.939 113 D HN 0.269 nan 8.370 nan 0.000 0.481 114 L N -0.845 120.160 121.223 -0.362 0.000 2.599 114 L HA 0.079 4.416 4.340 -0.006 0.000 0.230 114 L C 0.129 176.927 176.870 -0.120 0.000 1.141 114 L CA 0.189 54.866 54.840 -0.272 0.000 0.877 114 L CB -0.166 41.710 42.059 -0.305 0.000 1.009 114 L HN 0.266 nan 8.230 nan 0.000 0.447 115 H N -2.153 116.863 119.070 -0.089 0.000 3.025 115 H HA -0.114 4.439 4.556 -0.005 0.000 0.255 115 H C 0.356 175.648 175.328 -0.060 0.000 1.246 115 H CA 0.333 56.355 56.048 -0.044 0.000 1.107 115 H CB -1.707 28.038 29.762 -0.029 0.000 1.259 115 H HN 0.126 nan 8.280 nan 0.000 0.351 116 V N 1.221 121.099 119.914 -0.059 0.000 2.872 116 V HA -0.081 4.036 4.120 -0.006 0.000 0.307 116 V C 1.289 177.348 176.094 -0.059 0.000 1.072 116 V CA 0.995 63.219 62.300 -0.127 0.000 1.148 116 V CB 0.804 32.464 31.823 -0.271 0.000 0.954 116 V HN 0.414 nan 8.190 nan 0.000 0.490 117 N N 2.806 121.482 118.700 -0.041 0.000 2.216 117 N HA 0.064 4.800 4.740 -0.006 0.000 0.183 117 N C 0.033 175.651 175.510 0.180 0.000 1.017 117 N CA 1.246 54.355 53.050 0.100 0.000 0.861 117 N CB 0.022 38.539 38.487 0.050 0.000 0.986 117 N HN 0.675 nan 8.380 nan 0.000 0.428 118 C N -1.313 117.992 119.300 0.009 0.000 3.239 118 C HA 0.466 4.922 4.460 -0.006 0.000 0.329 118 C C -1.956 172.997 174.990 -0.061 0.000 1.252 118 C CA -1.190 57.893 59.018 0.108 0.000 1.323 118 C CB 0.109 28.012 27.740 0.272 0.000 1.663 118 C HN 0.411 nan 8.230 nan 0.000 0.487 119 Y N 4.323 124.563 120.300 -0.100 0.000 2.350 119 Y HA 0.820 5.370 4.550 -0.001 0.000 0.338 119 Y C -0.540 175.375 175.900 0.025 0.000 0.961 119 Y CA -0.624 57.405 58.100 -0.119 0.000 1.100 119 Y CB 1.021 39.370 38.460 -0.184 0.000 1.179 119 Y HN 0.643 nan 8.280 nan 0.000 0.454 120 I N 5.141 125.694 120.570 -0.029 0.000 2.533 120 I HA 0.296 4.462 4.170 -0.006 0.000 0.290 120 I C -0.632 175.467 176.117 -0.029 0.000 1.056 120 I CA -0.934 60.397 61.300 0.051 0.000 1.057 120 I CB 2.543 40.544 38.000 0.002 0.000 1.240 120 I HN 0.607 nan 8.210 nan 0.000 0.423 121 T N 1.980 116.594 114.554 0.099 0.000 2.806 121 T HA 0.406 4.752 4.350 -0.006 0.000 0.290 121 T C -0.163 174.554 174.700 0.029 0.000 0.966 121 T CA -0.955 61.192 62.100 0.078 0.000 1.060 121 T CB 0.958 69.915 68.868 0.147 0.000 0.927 121 T HN 0.410 nan 8.240 nan 0.000 0.485 122 K N 2.937 123.337 120.400 0.001 0.000 2.416 122 K HA 0.247 4.564 4.320 -0.006 0.000 0.283 122 K C 0.477 177.090 176.600 0.021 0.000 1.037 122 K CA -0.278 56.009 56.287 0.000 0.000 0.995 122 K CB 0.430 32.921 32.500 -0.014 0.000 0.938 122 K HN 0.645 nan 8.250 nan 0.000 0.475 123 S N 1.559 117.276 115.700 0.027 0.000 2.584 123 S HA 0.034 4.501 4.470 -0.006 0.000 0.270 123 S C 1.320 175.938 174.600 0.030 0.000 1.346 123 S CA -0.336 57.884 58.200 0.034 0.000 1.018 123 S CB 1.328 64.552 63.200 0.040 0.000 0.899 123 S HN 0.757 nan 8.310 nan 0.000 0.542 124 A N 1.188 124.025 122.820 0.029 0.000 2.021 124 A HA 0.051 4.367 4.320 -0.006 0.000 0.216 124 A C 1.004 178.603 177.584 0.024 0.000 1.163 124 A CA 0.415 52.466 52.037 0.024 0.000 0.676 124 A CB -0.271 18.742 19.000 0.022 0.000 0.818 124 A HN 0.755 nan 8.150 nan 0.000 0.453 125 N N 0.949 119.667 118.700 0.029 0.000 2.414 125 N HA 0.265 5.001 4.740 -0.006 0.000 0.256 125 N C 0.714 176.250 175.510 0.042 0.000 1.029 125 N CA -0.217 52.851 53.050 0.029 0.000 0.948 125 N CB 0.928 39.432 38.487 0.028 0.000 1.102 125 N HN 0.266 nan 8.380 nan 0.000 0.496 126 L N 2.510 123.757 121.223 0.038 0.000 2.021 126 L HA -0.260 4.076 4.340 -0.006 0.000 0.215 126 L C 2.293 179.217 176.870 0.090 0.000 1.074 126 L CA 1.322 56.196 54.840 0.057 0.000 0.760 126 L CB -0.490 41.590 42.059 0.035 0.000 0.889 126 L HN 0.527 nan 8.230 nan 0.000 0.433 127 S N -1.077 114.656 115.700 0.054 0.000 2.382 127 S HA -0.226 4.241 4.470 -0.006 0.000 0.228 127 S C 1.938 176.615 174.600 0.128 0.000 1.027 127 S CA 1.167 59.407 58.200 0.066 0.000 0.991 127 S CB -0.172 63.033 63.200 0.009 0.000 0.823 127 S HN 0.433 nan 8.310 nan 0.000 0.469 128 Q N 0.139 119.994 119.800 0.090 0.000 2.046 128 Q HA -0.079 4.258 4.340 -0.006 0.000 0.200 128 Q C 2.278 178.337 176.000 0.099 0.000 0.975 128 Q CA 1.160 57.014 55.803 0.085 0.000 0.836 128 Q CB -0.306 28.466 28.738 0.057 0.000 0.896 128 Q HN 0.380 nan 8.270 nan 0.000 0.428 129 L N 0.056 121.337 121.223 0.097 0.000 2.046 129 L HA -0.167 4.170 4.340 -0.006 0.000 0.208 129 L C 1.982 178.914 176.870 0.104 0.000 1.077 129 L CA 1.632 56.520 54.840 0.080 0.000 0.747 129 L CB -0.656 41.444 42.059 0.068 0.000 0.896 129 L HN 0.171 nan 8.230 nan 0.000 0.432 130 F N -0.135 119.823 119.950 0.012 0.000 2.126 130 F HA -0.263 4.260 4.527 -0.006 0.000 0.299 130 F C 2.432 178.247 175.800 0.024 0.000 1.096 130 F CA 1.792 59.802 58.000 0.016 0.000 1.255 130 F CB -0.152 38.857 39.000 0.014 0.000 0.997 130 F HN 0.201 nan 8.300 nan 0.000 0.479 131 Q N 0.152 120.083 119.800 0.218 0.000 2.230 131 Q HA -0.100 4.236 4.340 -0.006 0.000 0.202 131 Q C 2.500 178.525 176.000 0.041 0.000 0.963 131 Q CA 1.295 57.175 55.803 0.127 0.000 0.866 131 Q CB -0.364 28.456 28.738 0.136 0.000 0.931 131 Q HN 0.532 nan 8.270 nan 0.000 0.452 132 I N -0.206 120.384 120.570 0.033 0.000 2.252 132 I HA -0.220 3.946 4.170 -0.006 0.000 0.245 132 I C 2.116 178.227 176.117 -0.010 0.000 1.102 132 I CA 0.685 61.997 61.300 0.020 0.000 1.385 132 I CB -0.115 37.899 38.000 0.023 0.000 1.064 132 I HN -0.034 nan 8.210 nan 0.000 0.414 133 V N 0.879 120.751 119.914 -0.069 0.000 2.407 133 V HA -0.256 3.860 4.120 -0.006 0.000 0.248 133 V C 2.461 178.497 176.094 -0.098 0.000 1.055 133 V CA 1.518 63.754 62.300 -0.107 0.000 1.049 133 V CB -0.728 30.975 31.823 -0.200 0.000 0.662 133 V HN 0.348 nan 8.190 nan 0.000 0.455 134 K N 0.721 121.039 120.400 -0.137 0.000 2.097 134 K HA -0.080 4.237 4.320 -0.006 0.000 0.206 134 K C 2.241 178.856 176.600 0.024 0.000 1.049 134 K CA 1.492 57.735 56.287 -0.074 0.000 0.933 134 K CB -1.020 31.446 32.500 -0.057 0.000 0.717 134 K HN 0.542 nan 8.250 nan 0.000 0.442 135 G N 1.314 110.140 108.800 0.042 0.000 2.408 135 G HA2 -0.179 3.778 3.960 -0.006 0.000 0.217 135 G HA3 -0.179 3.778 3.960 -0.006 0.000 0.217 135 G C 1.714 176.712 174.900 0.164 0.000 1.150 135 G CA 0.372 45.525 45.100 0.088 0.000 0.776 135 G HN 0.186 nan 8.290 nan 0.000 0.542 136 I N 0.248 120.915 120.570 0.163 0.000 2.179 136 I HA -0.155 4.011 4.170 -0.006 0.000 0.242 136 I C 2.771 179.085 176.117 0.328 0.000 1.088 136 I CA 1.318 62.798 61.300 0.301 0.000 1.357 136 I CB -0.156 37.928 38.000 0.141 0.000 1.051 136 I HN 0.176 nan 8.210 nan 0.000 0.409 137 E N 1.351 121.643 120.200 0.153 0.000 2.031 137 E HA -0.285 4.062 4.350 -0.006 0.000 0.193 137 E C 2.209 178.890 176.600 0.135 0.000 0.994 137 E CA 2.208 58.675 56.400 0.111 0.000 0.800 137 E CB -0.001 29.740 29.700 0.069 0.000 0.752 137 E HN 0.543 nan 8.360 nan 0.000 0.447 138 E N 0.455 120.733 120.200 0.129 0.000 2.085 138 E HA -0.217 4.130 4.350 -0.006 0.000 0.194 138 E C 1.847 178.496 176.600 0.082 0.000 0.994 138 E CA 1.526 57.988 56.400 0.104 0.000 0.801 138 E CB -1.098 28.660 29.700 0.097 0.000 0.743 138 E HN 0.407 nan 8.360 nan 0.000 0.453 139 F N -1.063 118.874 119.950 -0.022 0.000 2.149 139 F HA 0.098 4.623 4.527 -0.003 0.000 0.294 139 F C 2.046 177.679 175.800 -0.278 0.000 1.095 139 F CA 1.561 59.453 58.000 -0.179 0.000 1.276 139 F CB -0.202 38.630 39.000 -0.280 0.000 1.023 139 F HN 0.296 nan 8.300 nan 0.000 0.480 140 W N 0.198 121.500 121.300 0.003 0.000 2.523 140 W HA 0.112 4.767 4.660 -0.008 0.000 0.278 140 W C 1.761 178.192 176.519 -0.147 0.000 1.236 140 W CA 0.664 57.951 57.345 -0.097 0.000 1.306 140 W CB -0.363 29.116 29.460 0.031 0.000 1.101 140 W HN -0.104 nan 8.180 nan 0.000 0.577 141 L N -0.744 120.525 121.223 0.077 0.000 2.607 141 L HA 0.177 4.514 4.340 -0.006 0.000 0.228 141 L C 1.958 178.830 176.870 0.003 0.000 1.123 141 L CA 0.496 55.328 54.840 -0.012 0.000 0.890 141 L CB -0.059 41.901 42.059 -0.165 0.000 1.103 141 L HN -0.077 nan 8.230 nan 0.000 0.468 142 S N -1.437 114.235 115.700 -0.047 0.000 3.472 142 S HA -0.006 4.461 4.470 -0.006 0.000 0.247 142 S C 1.741 176.256 174.600 -0.142 0.000 1.084 142 S CA 0.639 58.808 58.200 -0.051 0.000 0.795 142 S CB 0.009 63.206 63.200 -0.006 0.000 0.892 142 S HN 0.189 nan 8.310 nan 0.000 0.513 143 T N 3.027 117.428 114.554 -0.254 0.000 2.737 143 T HA 0.334 4.681 4.350 -0.006 0.000 0.265 143 T C 0.997 175.427 174.700 -0.449 0.000 1.038 143 T CA 1.076 62.968 62.100 -0.348 0.000 1.144 143 T CB -0.583 68.020 68.868 -0.441 0.000 0.866 143 T HN 0.583 nan 8.240 nan 0.000 0.434 144 A N 1.363 123.783 122.820 -0.667 0.000 2.313 144 A HA 0.490 4.806 4.320 -0.006 0.000 0.261 144 A C 0.264 177.698 177.584 -0.249 0.000 1.090 144 A CA -0.240 51.472 52.037 -0.541 0.000 0.807 144 A CB 0.186 18.763 19.000 -0.705 0.000 1.055 144 A HN 0.251 nan 8.150 nan 0.000 0.492 145 T N 2.337 116.794 114.554 -0.162 0.000 2.770 145 T HA 0.479 4.825 4.350 -0.006 0.000 0.297 145 T C -0.031 174.650 174.700 -0.032 0.000 0.997 145 T CA -0.021 62.031 62.100 -0.080 0.000 0.949 145 T CB -0.024 68.807 68.868 -0.062 0.000 0.941 145 T HN 0.428 nan 8.240 nan 0.000 0.457 146 L N 5.338 126.557 121.223 -0.006 0.000 2.439 146 L HA 0.436 4.772 4.340 -0.006 0.000 0.261 146 L C -1.343 175.536 176.870 0.015 0.000 1.153 146 L CA -2.002 52.857 54.840 0.032 0.000 0.808 146 L CB 0.085 42.167 42.059 0.037 0.000 1.126 146 L HN 0.388 nan 8.230 nan 0.000 0.460 147 P HA 0.239 nan 4.420 nan 0.000 0.272 147 P C -0.035 177.263 177.300 -0.004 0.000 1.223 147 P CA 0.275 63.379 63.100 0.007 0.000 0.784 147 P CB 0.973 32.678 31.700 0.009 0.000 0.923 148 S N 0.000 115.695 115.700 -0.008 0.000 2.498 148 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 148 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 148 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517