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 1qd9_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKAVHTKHAP AAIGPYSQGI IVNNMFYSSG QIPLTPSGEM VNGDIKEQTH DATA SEQUENCE QVFSNLKAVL EEAGASFETV VKATVFIADM EQFAEVNEVY GQYFDTHKPA DATA SEQUENCE RSCVEVARLP KDALVEIEVI ALVK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.719 174.700 0.032 0.000 1.109 2 T CA 0.000 62.117 62.100 0.029 0.000 1.349 2 T CB 0.000 68.876 68.868 0.013 0.000 0.612 3 K N 0.829 121.254 120.400 0.042 0.000 2.464 3 K HA 0.794 5.111 4.320 -0.005 0.000 0.253 3 K C -0.497 176.119 176.600 0.026 0.000 0.933 3 K CA -0.728 55.583 56.287 0.040 0.000 0.801 3 K CB 2.222 34.750 32.500 0.047 0.000 1.271 3 K HN 1.088 nan 8.250 nan 0.000 0.430 4 A N 2.392 125.206 122.820 -0.010 0.000 2.340 4 A HA 0.479 4.796 4.320 -0.005 0.000 0.268 4 A C -0.706 176.733 177.584 -0.241 0.000 1.100 4 A CA -0.524 51.435 52.037 -0.129 0.000 0.803 4 A CB 0.857 19.745 19.000 -0.187 0.000 1.043 4 A HN 0.410 nan 8.150 nan 0.000 0.488 5 V N 2.776 122.535 119.914 -0.258 0.000 2.435 5 V HA 0.433 4.550 4.120 -0.005 0.000 0.290 5 V C -0.752 175.118 176.094 -0.372 0.000 1.030 5 V CA -0.286 61.907 62.300 -0.179 0.000 0.881 5 V CB 1.134 33.001 31.823 0.073 0.000 0.983 5 V HN 0.978 nan 8.190 nan 0.000 0.445 6 H N 1.405 120.499 119.070 0.039 0.000 2.840 6 H HA 0.667 5.219 4.556 -0.006 0.000 0.340 6 H C -0.314 175.025 175.328 0.019 0.000 1.004 6 H CA -0.377 55.683 56.048 0.021 0.000 1.288 6 H CB 1.977 31.739 29.762 0.001 0.000 1.607 6 H HN 0.632 nan 8.280 nan 0.000 0.522 7 T N 1.492 116.125 114.554 0.132 0.000 2.952 7 T HA 0.182 4.529 4.350 -0.005 0.000 0.305 7 T C 0.409 175.137 174.700 0.047 0.000 1.064 7 T CA -0.929 61.230 62.100 0.099 0.000 1.008 7 T CB 0.893 69.830 68.868 0.115 0.000 1.078 7 T HN 0.465 nan 8.240 nan 0.000 0.459 8 K N 2.079 122.455 120.400 -0.039 0.000 2.486 8 K HA 0.026 4.344 4.320 -0.005 0.000 0.194 8 K C 0.791 177.247 176.600 -0.241 0.000 1.033 8 K CA 0.719 56.915 56.287 -0.151 0.000 1.004 8 K CB -0.187 32.177 32.500 -0.227 0.000 0.798 8 K HN 0.678 nan 8.250 nan 0.000 0.495 9 H N -0.542 118.544 119.070 0.026 0.000 2.533 9 H HA 0.240 4.793 4.556 -0.005 0.000 0.271 9 H C 0.225 175.575 175.328 0.036 0.000 1.000 9 H CA 0.130 56.194 56.048 0.028 0.000 1.149 9 H CB 0.472 30.246 29.762 0.020 0.000 1.375 9 H HN 0.095 nan 8.280 nan 0.000 0.582 10 A N 0.708 123.585 122.820 0.096 0.000 2.515 10 A HA 0.465 4.782 4.320 -0.005 0.000 0.296 10 A C -2.632 174.992 177.584 0.066 0.000 1.094 10 A CA -1.987 50.103 52.037 0.088 0.000 0.718 10 A CB 1.259 20.316 19.000 0.095 0.000 1.307 10 A HN -0.113 nan 8.150 nan 0.000 0.408 11 P HA 0.225 nan 4.420 nan 0.000 0.264 11 P C 0.132 177.474 177.300 0.070 0.000 1.183 11 P CA 0.511 63.651 63.100 0.066 0.000 0.763 11 P CB 0.452 32.200 31.700 0.079 0.000 0.807 12 A N 3.521 126.367 122.820 0.043 0.000 2.531 12 A HA 0.361 4.678 4.320 -0.005 0.000 0.236 12 A C 0.807 178.393 177.584 0.003 0.000 1.062 12 A CA 0.049 52.097 52.037 0.019 0.000 0.760 12 A CB -0.334 18.665 19.000 -0.002 0.000 0.995 12 A HN 0.610 nan 8.150 nan 0.000 0.501 13 A N 3.439 126.200 122.820 -0.097 0.000 2.457 13 A HA 0.500 4.817 4.320 -0.005 0.000 0.298 13 A C -0.032 177.306 177.584 -0.409 0.000 1.288 13 A CA -0.205 51.564 52.037 -0.447 0.000 0.956 13 A CB -0.479 18.123 19.000 -0.663 0.000 1.135 13 A HN 0.584 nan 8.150 nan 0.000 0.535 14 I N 2.945 123.390 120.570 -0.208 0.000 2.330 14 I HA 0.618 4.785 4.170 -0.005 0.000 0.286 14 I C 0.837 176.952 176.117 -0.003 0.000 1.025 14 I CA 0.591 61.848 61.300 -0.073 0.000 1.197 14 I CB -0.196 37.819 38.000 0.025 0.000 1.358 14 I HN 0.949 nan 8.210 nan 0.000 0.467 15 G N 8.886 117.650 108.800 -0.060 0.000 2.316 15 G HA2 -0.026 3.931 3.960 -0.005 0.000 0.349 15 G HA3 -0.026 3.931 3.960 -0.005 0.000 0.349 15 G C -2.661 172.246 174.900 0.011 0.000 1.274 15 G CA -0.727 44.401 45.100 0.046 0.000 1.018 15 G HN 0.387 nan 8.290 nan 0.000 0.486 16 P HA 0.311 nan 4.420 nan 0.000 0.237 16 P C -0.792 176.618 177.300 0.182 0.000 1.723 16 P CA 0.517 63.679 63.100 0.103 0.000 0.882 16 P CB -1.021 30.732 31.700 0.088 0.000 1.810 17 Y N -3.388 116.918 120.300 0.010 0.000 2.670 17 Y HA 0.716 5.263 4.550 -0.005 0.000 0.334 17 Y C -0.916 174.994 175.900 0.017 0.000 1.185 17 Y CA -1.320 56.782 58.100 0.004 0.000 1.053 17 Y CB 0.417 38.875 38.460 -0.003 0.000 1.298 17 Y HN -0.269 nan 8.280 nan 0.000 0.459 18 S N 0.580 116.307 115.700 0.046 0.000 2.566 18 S HA 0.245 4.712 4.470 -0.005 0.000 0.298 18 S C 0.285 174.945 174.600 0.099 0.000 1.083 18 S CA -0.897 57.274 58.200 -0.048 0.000 0.978 18 S CB 1.879 65.043 63.200 -0.059 0.000 1.073 18 S HN 0.831 nan 8.310 nan 0.000 0.491 19 Q N 0.538 120.367 119.800 0.048 0.000 2.181 19 Q HA 0.061 4.398 4.340 -0.005 0.000 0.205 19 Q C 0.905 177.003 176.000 0.163 0.000 0.980 19 Q CA 1.092 56.983 55.803 0.147 0.000 0.862 19 Q CB 0.037 28.841 28.738 0.109 0.000 0.905 19 Q HN 0.798 nan 8.270 nan 0.000 0.429 20 G N -1.055 107.821 108.800 0.126 0.000 2.523 20 G HA2 0.505 4.462 3.960 -0.005 0.000 0.291 20 G HA3 0.505 4.462 3.960 -0.005 0.000 0.291 20 G C -1.781 173.175 174.900 0.093 0.000 1.450 20 G CA -0.729 44.437 45.100 0.110 0.000 0.790 20 G HN -0.031 nan 8.290 nan 0.000 0.496 21 I N 0.424 121.005 120.570 0.019 0.000 2.619 21 I HA 0.463 4.630 4.170 -0.005 0.000 0.292 21 I C -0.612 175.616 176.117 0.185 0.000 1.100 21 I CA -0.647 60.697 61.300 0.074 0.000 1.043 21 I CB 1.972 39.967 38.000 -0.008 0.000 1.239 21 I HN 0.378 nan 8.210 nan 0.000 0.420 22 I N 5.417 126.108 120.570 0.202 0.000 2.377 22 I HA 0.538 4.705 4.170 -0.005 0.000 0.293 22 I C -0.414 175.788 176.117 0.142 0.000 0.987 22 I CA -0.797 60.638 61.300 0.225 0.000 1.185 22 I CB 2.204 40.310 38.000 0.176 0.000 1.341 22 I HN 0.226 nan 8.210 nan 0.000 0.455 23 V N 7.495 127.502 119.914 0.155 0.000 2.808 23 V HA 0.491 4.608 4.120 -0.005 0.000 0.308 23 V C -0.077 176.082 176.094 0.108 0.000 1.099 23 V CA -0.294 62.070 62.300 0.107 0.000 0.920 23 V CB 1.581 33.452 31.823 0.080 0.000 1.014 23 V HN 1.022 nan 8.190 nan 0.000 0.425 24 N N 4.250 122.994 118.700 0.074 0.000 1.188 24 N HA -0.265 4.473 4.740 -0.005 0.000 0.128 24 N C 0.401 175.951 175.510 0.067 0.000 0.759 24 N CA 2.019 55.107 53.050 0.063 0.000 0.905 24 N CB -0.878 37.649 38.487 0.066 0.000 1.156 24 N HN 1.121 nan 8.380 nan 0.000 0.553 25 N N 1.220 119.959 118.700 0.065 0.000 2.328 25 N HA 0.189 4.926 4.740 -0.005 0.000 0.247 25 N C -0.512 175.039 175.510 0.068 0.000 1.165 25 N CA 0.142 53.226 53.050 0.057 0.000 0.873 25 N CB 0.237 38.748 38.487 0.039 0.000 1.125 25 N HN 0.341 nan 8.380 nan 0.000 0.513 26 M N 0.352 120.011 119.600 0.098 0.000 2.662 26 M HA 0.473 4.950 4.480 -0.005 0.000 0.310 26 M C -1.305 175.102 176.300 0.179 0.000 1.204 26 M CA -0.936 54.417 55.300 0.089 0.000 0.891 26 M CB 1.644 34.266 32.600 0.038 0.000 1.732 26 M HN 0.053 nan 8.290 nan 0.000 0.467 27 F N 1.841 121.760 119.950 -0.052 0.000 2.529 27 F HA 0.620 5.147 4.527 -0.000 0.000 0.320 27 F C -1.993 173.753 175.800 -0.089 0.000 1.118 27 F CA -0.764 57.236 58.000 -0.001 0.000 0.915 27 F CB 1.114 40.097 39.000 -0.029 0.000 1.161 27 F HN 0.407 nan 8.300 nan 0.000 0.445 28 Y N 3.836 123.610 120.300 -0.877 0.000 2.328 28 Y HA 0.443 4.990 4.550 -0.006 0.000 0.336 28 Y C 0.280 175.505 175.900 -1.125 0.000 0.960 28 Y CA -0.677 56.971 58.100 -0.752 0.000 1.134 28 Y CB 1.821 40.074 38.460 -0.345 0.000 1.166 28 Y HN 0.676 nan 8.280 nan 0.000 0.464 29 S N 1.444 116.701 115.700 -0.738 0.000 2.646 29 S HA 0.604 5.071 4.470 -0.005 0.000 0.276 29 S C 0.051 174.594 174.600 -0.095 0.000 1.222 29 S CA -0.787 57.187 58.200 -0.376 0.000 1.014 29 S CB 1.349 64.525 63.200 -0.040 0.000 0.991 29 S HN 0.510 nan 8.310 nan 0.000 0.533 30 S N 0.499 116.203 115.700 0.008 0.000 2.624 30 S HA 0.551 5.018 4.470 -0.005 0.000 0.263 30 S C 0.781 175.398 174.600 0.027 0.000 1.287 30 S CA -0.205 58.013 58.200 0.030 0.000 0.990 30 S CB 0.247 63.501 63.200 0.089 0.000 0.950 30 S HN 1.054 nan 8.310 nan 0.000 0.561 31 G N 1.507 110.314 108.800 0.012 0.000 2.354 31 G HA2 0.269 4.226 3.960 -0.005 0.000 0.266 31 G HA3 0.269 4.226 3.960 -0.005 0.000 0.266 31 G C -0.426 174.486 174.900 0.020 0.000 1.242 31 G CA -0.388 44.738 45.100 0.043 0.000 0.923 31 G HN 0.431 nan 8.290 nan 0.000 0.476 32 Q N 0.936 120.750 119.800 0.023 0.000 2.243 32 Q HA 0.456 4.794 4.340 -0.005 0.000 0.252 32 Q C 0.569 176.574 176.000 0.009 0.000 0.909 32 Q CA -0.250 55.561 55.803 0.014 0.000 0.922 32 Q CB 2.066 30.799 28.738 -0.009 0.000 1.215 32 Q HN 0.709 nan 8.270 nan 0.000 0.427 33 I N -1.517 119.064 120.570 0.018 0.000 3.133 33 I HA 0.538 4.705 4.170 -0.005 0.000 0.311 33 I C -2.183 173.953 176.117 0.031 0.000 1.072 33 I CA -3.165 58.148 61.300 0.022 0.000 1.015 33 I CB 1.820 39.829 38.000 0.015 0.000 1.233 33 I HN 0.193 nan 8.210 nan 0.000 0.473 34 P HA 0.256 nan 4.420 nan 0.000 0.249 34 P C -0.797 176.534 177.300 0.051 0.000 1.686 34 P CA 0.387 63.517 63.100 0.051 0.000 0.873 34 P CB -0.313 31.421 31.700 0.055 0.000 1.828 35 L N 0.038 121.291 121.223 0.050 0.000 2.325 35 L HA 0.383 4.720 4.340 -0.005 0.000 0.279 35 L C 1.215 178.119 176.870 0.057 0.000 1.054 35 L CA -0.667 54.203 54.840 0.051 0.000 0.804 35 L CB 1.328 43.418 42.059 0.052 0.000 1.200 35 L HN 0.056 nan 8.230 nan 0.000 0.436 36 T N -1.220 113.365 114.554 0.052 0.000 2.849 36 T HA 0.223 4.570 4.350 -0.005 0.000 0.284 36 T C -1.964 172.766 174.700 0.049 0.000 1.004 36 T CA -1.617 60.515 62.100 0.053 0.000 1.021 36 T CB 1.107 70.002 68.868 0.045 0.000 1.013 36 T HN 0.334 nan 8.240 nan 0.000 0.527 37 P HA -0.089 nan 4.420 nan 0.000 0.218 37 P C 1.553 178.865 177.300 0.019 0.000 1.148 37 P CA 1.194 64.313 63.100 0.033 0.000 0.822 37 P CB -0.106 31.606 31.700 0.020 0.000 0.784 38 S N -2.095 113.616 115.700 0.019 0.000 2.603 38 S HA 0.255 4.722 4.470 -0.005 0.000 0.220 38 S C 1.508 176.120 174.600 0.020 0.000 0.967 38 S CA 0.387 58.595 58.200 0.013 0.000 0.920 38 S CB -1.220 61.986 63.200 0.011 0.000 0.773 38 S HN 0.281 nan 8.310 nan 0.000 0.529 39 G N 0.548 109.366 108.800 0.030 0.000 2.132 39 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.228 39 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.228 39 G C -0.372 174.548 174.900 0.032 0.000 1.000 39 G CA -0.047 45.074 45.100 0.034 0.000 0.693 39 G HN 0.521 nan 8.290 nan 0.000 0.515 40 E N 0.162 120.381 120.200 0.032 0.000 2.191 40 E HA 0.495 4.842 4.350 -0.005 0.000 0.274 40 E C 0.670 177.291 176.600 0.034 0.000 0.948 40 E CA -0.871 55.547 56.400 0.030 0.000 0.802 40 E CB 0.953 30.669 29.700 0.027 0.000 1.137 40 E HN 0.154 nan 8.360 nan 0.000 0.397 41 M N 1.818 121.437 119.600 0.032 0.000 2.219 41 M HA 0.112 4.590 4.480 -0.005 0.000 0.353 41 M C 0.003 176.326 176.300 0.037 0.000 1.304 41 M CA -0.450 54.870 55.300 0.035 0.000 1.115 41 M CB 0.483 33.101 32.600 0.030 0.000 1.664 41 M HN 0.172 nan 8.290 nan 0.000 0.459 42 V N 5.083 125.024 119.914 0.045 0.000 2.572 42 V HA -0.008 4.109 4.120 -0.005 0.000 0.291 42 V C 1.026 177.147 176.094 0.045 0.000 1.039 42 V CA 0.265 62.594 62.300 0.049 0.000 1.055 42 V CB 0.177 32.038 31.823 0.063 0.000 0.969 42 V HN 0.815 nan 8.190 nan 0.000 0.482 43 N N 3.206 121.930 118.700 0.040 0.000 2.321 43 N HA 0.252 4.989 4.740 -0.005 0.000 0.242 43 N C 0.652 176.184 175.510 0.038 0.000 1.141 43 N CA -0.120 52.952 53.050 0.036 0.000 0.864 43 N CB 0.718 39.222 38.487 0.029 0.000 1.100 43 N HN 0.807 nan 8.380 nan 0.000 0.510 44 G N 0.286 109.113 108.800 0.046 0.000 2.543 44 G HA2 0.107 4.064 3.960 -0.005 0.000 0.267 44 G HA3 0.107 4.064 3.960 -0.005 0.000 0.267 44 G C -0.030 174.901 174.900 0.051 0.000 1.406 44 G CA -0.383 44.746 45.100 0.048 0.000 1.048 44 G HN 0.228 nan 8.290 nan 0.000 0.548 45 D N -1.408 119.026 120.400 0.055 0.000 2.414 45 D HA 0.049 4.686 4.640 -0.005 0.000 0.259 45 D C 1.547 177.883 176.300 0.061 0.000 1.269 45 D CA -0.747 53.285 54.000 0.054 0.000 1.028 45 D CB 0.433 41.264 40.800 0.052 0.000 1.093 45 D HN 0.142 nan 8.370 nan 0.000 0.545 46 I N -0.514 120.089 120.570 0.055 0.000 2.335 46 I HA -0.227 3.940 4.170 -0.005 0.000 0.251 46 I C 1.958 178.111 176.117 0.059 0.000 1.129 46 I CA 1.623 62.956 61.300 0.053 0.000 1.402 46 I CB -0.228 37.798 38.000 0.045 0.000 1.069 46 I HN 0.337 nan 8.210 nan 0.000 0.424 47 K N 0.018 120.458 120.400 0.067 0.000 2.057 47 K HA -0.220 4.097 4.320 -0.005 0.000 0.206 47 K C 2.040 178.737 176.600 0.162 0.000 1.050 47 K CA 1.645 57.978 56.287 0.077 0.000 0.935 47 K CB -0.213 32.347 32.500 0.100 0.000 0.715 47 K HN 0.491 nan 8.250 nan 0.000 0.439 48 E N 1.391 121.694 120.200 0.171 0.000 2.106 48 E HA -0.209 4.138 4.350 -0.005 0.000 0.192 48 E C 1.953 178.653 176.600 0.167 0.000 0.984 48 E CA 1.275 57.792 56.400 0.195 0.000 0.806 48 E CB 0.079 29.851 29.700 0.120 0.000 0.750 48 E HN 0.233 nan 8.360 nan 0.000 0.458 49 Q N -0.288 119.581 119.800 0.115 0.000 2.079 49 Q HA -0.106 4.231 4.340 -0.005 0.000 0.200 49 Q C 2.173 178.237 176.000 0.106 0.000 0.974 49 Q CA 1.967 57.828 55.803 0.097 0.000 0.840 49 Q CB 0.012 28.793 28.738 0.071 0.000 0.898 49 Q HN 0.369 nan 8.270 nan 0.000 0.430 50 T N 0.054 114.666 114.554 0.096 0.000 2.788 50 T HA -0.142 4.206 4.350 -0.005 0.000 0.268 50 T C 1.498 176.291 174.700 0.156 0.000 1.044 50 T CA 0.943 63.108 62.100 0.109 0.000 1.139 50 T CB -0.234 68.675 68.868 0.068 0.000 0.867 50 T HN 0.339 nan 8.240 nan 0.000 0.454 51 H N 0.811 119.985 119.070 0.173 0.000 2.353 51 H HA -0.045 4.508 4.556 -0.005 0.000 0.300 51 H C 2.532 177.957 175.328 0.161 0.000 1.090 51 H CA 1.666 57.824 56.048 0.184 0.000 1.327 51 H CB -0.178 29.666 29.762 0.136 0.000 1.383 51 H HN 0.291 nan 8.280 nan 0.000 0.508 52 Q N 0.826 120.767 119.800 0.235 0.000 2.119 52 Q HA -0.075 4.262 4.340 -0.005 0.000 0.201 52 Q C 2.451 178.514 176.000 0.106 0.000 0.972 52 Q CA 1.091 56.987 55.803 0.155 0.000 0.847 52 Q CB -0.377 28.430 28.738 0.114 0.000 0.903 52 Q HN 0.173 nan 8.270 nan 0.000 0.433 53 V N 0.102 120.059 119.914 0.072 0.000 2.287 53 V HA -0.236 3.882 4.120 -0.005 0.000 0.248 53 V C 1.872 177.878 176.094 -0.146 0.000 1.053 53 V CA 1.916 64.192 62.300 -0.040 0.000 1.027 53 V CB -0.630 31.140 31.823 -0.087 0.000 0.646 53 V HN 0.341 nan 8.190 nan 0.000 0.447 54 F N 0.407 120.286 119.950 -0.119 0.000 2.234 54 F HA -0.123 4.401 4.527 -0.006 0.000 0.299 54 F C 2.622 178.393 175.800 -0.047 0.000 1.087 54 F CA 1.582 59.408 58.000 -0.290 0.000 1.340 54 F CB -0.393 37.982 39.000 -1.041 0.000 1.031 54 F HN 0.046 nan 8.300 nan 0.000 0.500 55 S N -0.010 115.801 115.700 0.184 0.000 2.383 55 S HA -0.159 4.308 4.470 -0.005 0.000 0.227 55 S C 1.767 176.447 174.600 0.133 0.000 1.026 55 S CA 1.151 59.468 58.200 0.196 0.000 0.981 55 S CB -0.320 62.985 63.200 0.175 0.000 0.818 55 S HN 0.366 nan 8.310 nan 0.000 0.472 56 N N 1.728 120.480 118.700 0.087 0.000 2.142 56 N HA 0.063 4.801 4.740 -0.005 0.000 0.186 56 N C 1.623 177.158 175.510 0.042 0.000 1.023 56 N CA 0.763 53.852 53.050 0.065 0.000 0.852 56 N CB -0.542 37.976 38.487 0.051 0.000 0.998 56 N HN 0.326 nan 8.380 nan 0.000 0.424 57 L N 0.993 122.220 121.223 0.007 0.000 2.056 57 L HA -0.112 4.226 4.340 -0.005 0.000 0.207 57 L C 2.441 179.242 176.870 -0.115 0.000 1.078 57 L CA 1.084 55.912 54.840 -0.021 0.000 0.749 57 L CB -0.320 41.709 42.059 -0.050 0.000 0.901 57 L HN 0.173 nan 8.230 nan 0.000 0.433 58 K N 0.399 120.777 120.400 -0.037 0.000 2.063 58 K HA -0.220 4.097 4.320 -0.005 0.000 0.208 58 K C 2.128 178.637 176.600 -0.151 0.000 1.048 58 K CA 1.483 57.656 56.287 -0.191 0.000 0.928 58 K CB -0.104 32.513 32.500 0.195 0.000 0.713 58 K HN 0.268 nan 8.250 nan 0.000 0.442 59 A N 0.884 123.683 122.820 -0.035 0.000 1.858 59 A HA -0.139 4.178 4.320 -0.005 0.000 0.216 59 A C 2.287 179.836 177.584 -0.057 0.000 1.190 59 A CA 2.001 54.029 52.037 -0.015 0.000 0.617 59 A CB -0.969 18.087 19.000 0.092 0.000 0.827 59 A HN 0.322 nan 8.150 nan 0.000 0.443 60 V N -1.915 117.976 119.914 -0.039 0.000 2.427 60 V HA -0.166 3.951 4.120 -0.005 0.000 0.248 60 V C 2.298 178.185 176.094 -0.345 0.000 1.051 60 V CA 1.870 64.139 62.300 -0.052 0.000 1.048 60 V CB -0.991 30.925 31.823 0.156 0.000 0.666 60 V HN 0.426 nan 8.190 nan 0.000 0.456 61 L N 0.249 121.248 121.223 -0.373 0.000 2.017 61 L HA -0.156 4.182 4.340 -0.005 0.000 0.208 61 L C 2.997 179.564 176.870 -0.505 0.000 1.073 61 L CA 2.410 56.895 54.840 -0.592 0.000 0.745 61 L CB -0.639 41.142 42.059 -0.464 0.000 0.894 61 L HN 0.380 nan 8.230 nan 0.000 0.432 62 E N -0.485 119.512 120.200 -0.338 0.000 2.106 62 E HA -0.261 4.086 4.350 -0.005 0.000 0.192 62 E C 1.975 178.449 176.600 -0.210 0.000 0.984 62 E CA 1.002 57.257 56.400 -0.243 0.000 0.806 62 E CB -0.007 29.586 29.700 -0.179 0.000 0.750 62 E HN 0.336 nan 8.360 nan 0.000 0.458 63 E N 1.145 121.225 120.200 -0.199 0.000 2.204 63 E HA -0.113 4.234 4.350 -0.005 0.000 0.195 63 E C 1.561 178.051 176.600 -0.184 0.000 0.990 63 E CA 1.174 57.493 56.400 -0.135 0.000 0.821 63 E CB -0.056 29.600 29.700 -0.072 0.000 0.750 63 E HN 0.215 nan 8.360 nan 0.000 0.477 64 A N -0.671 121.936 122.820 -0.355 0.000 2.251 64 A HA 0.401 4.718 4.320 -0.005 0.000 0.209 64 A C 1.672 179.103 177.584 -0.255 0.000 1.187 64 A CA 0.722 52.536 52.037 -0.372 0.000 0.823 64 A CB -0.481 17.993 19.000 -0.877 0.000 0.846 64 A HN 0.488 nan 8.150 nan 0.000 0.486 65 G N -2.188 106.475 108.800 -0.228 0.000 2.132 65 G HA2 0.161 4.118 3.960 -0.005 0.000 0.228 65 G HA3 0.161 4.118 3.960 -0.005 0.000 0.228 65 G C 0.299 175.104 174.900 -0.158 0.000 1.000 65 G CA 0.444 45.454 45.100 -0.150 0.000 0.693 65 G HN 1.548 nan 8.290 nan 0.000 0.515 66 A N -0.949 121.727 122.820 -0.239 0.000 2.392 66 A HA 1.079 5.396 4.320 -0.005 0.000 0.283 66 A C 0.410 177.867 177.584 -0.212 0.000 1.197 66 A CA 0.527 52.447 52.037 -0.196 0.000 0.895 66 A CB 1.572 20.447 19.000 -0.208 0.000 1.400 66 A HN 2.092 nan 8.150 nan 0.000 0.461 67 S N -2.364 113.232 115.700 -0.173 0.000 2.643 67 S HA 0.551 5.019 4.470 -0.005 0.000 0.270 67 S C 0.101 174.625 174.600 -0.128 0.000 1.166 67 S CA -0.427 57.651 58.200 -0.203 0.000 0.815 67 S CB -0.076 63.062 63.200 -0.104 0.000 1.139 67 S HN 0.515 nan 8.310 nan 0.000 0.472 68 F N 1.124 121.112 119.950 0.064 0.000 2.216 68 F HA 0.006 4.532 4.527 -0.002 0.000 0.300 68 F C 2.233 178.173 175.800 0.233 0.000 1.085 68 F CA 1.350 59.460 58.000 0.184 0.000 1.326 68 F CB -0.238 38.744 39.000 -0.031 0.000 1.027 68 F HN 0.564 nan 8.300 nan 0.000 0.497 69 E N -0.646 119.643 120.200 0.147 0.000 2.409 69 E HA -0.113 4.234 4.350 -0.005 0.000 0.198 69 E C 1.871 178.090 176.600 -0.634 0.000 1.024 69 E CA 1.352 57.620 56.400 -0.221 0.000 0.861 69 E CB -0.511 29.122 29.700 -0.111 0.000 0.788 69 E HN 0.360 nan 8.360 nan 0.000 0.521 70 T N -3.213 111.207 114.554 -0.223 0.000 3.085 70 T HA 0.242 4.589 4.350 -0.005 0.000 0.264 70 T C 0.521 175.263 174.700 0.070 0.000 1.019 70 T CA -0.419 61.601 62.100 -0.134 0.000 0.910 70 T CB -0.027 68.804 68.868 -0.062 0.000 1.059 70 T HN -0.190 nan 8.240 nan 0.000 0.542 71 V N 3.262 123.315 119.914 0.231 0.000 2.655 71 V HA 0.179 4.297 4.120 -0.005 0.000 0.300 71 V C 1.728 177.966 176.094 0.240 0.000 1.044 71 V CA 0.262 62.718 62.300 0.260 0.000 1.095 71 V CB 1.240 33.282 31.823 0.366 0.000 0.952 71 V HN 0.494 nan 8.190 nan 0.000 0.485 72 V N 1.449 121.411 119.914 0.080 0.000 3.379 72 V HA 0.472 4.589 4.120 -0.005 0.000 0.249 72 V C 0.366 176.429 176.094 -0.051 0.000 1.184 72 V CA 0.482 62.797 62.300 0.025 0.000 1.106 72 V CB 0.206 32.033 31.823 0.006 0.000 0.826 72 V HN 0.704 nan 8.190 nan 0.000 0.465 73 K N 0.704 121.063 120.400 -0.068 0.000 2.543 73 K HA 0.801 5.118 4.320 -0.005 0.000 0.255 73 K C -1.249 175.307 176.600 -0.073 0.000 0.934 73 K CA 0.349 56.587 56.287 -0.081 0.000 0.810 73 K CB 2.034 34.492 32.500 -0.069 0.000 1.315 73 K HN 0.528 nan 8.250 nan 0.000 0.433 74 A N 1.907 124.687 122.820 -0.067 0.000 2.435 74 A HA 0.808 5.125 4.320 -0.005 0.000 0.304 74 A C -1.187 176.355 177.584 -0.070 0.000 1.064 74 A CA -0.663 51.360 52.037 -0.024 0.000 0.727 74 A CB 1.836 20.881 19.000 0.075 0.000 1.284 74 A HN 0.582 nan 8.150 nan 0.000 0.415 75 T N 1.279 115.759 114.554 -0.123 0.000 2.841 75 T HA 0.538 4.886 4.350 -0.005 0.000 0.285 75 T C -0.902 173.556 174.700 -0.403 0.000 0.991 75 T CA -0.276 61.637 62.100 -0.311 0.000 0.966 75 T CB 1.239 69.859 68.868 -0.415 0.000 0.962 75 T HN 0.525 nan 8.240 nan 0.000 0.438 76 V N 4.534 124.198 119.914 -0.416 0.000 2.384 76 V HA 0.535 4.652 4.120 -0.005 0.000 0.287 76 V C -0.877 174.994 176.094 -0.372 0.000 1.020 76 V CA -0.811 61.316 62.300 -0.287 0.000 0.850 76 V CB 0.713 32.428 31.823 -0.179 0.000 0.987 76 V HN 0.811 nan 8.190 nan 0.000 0.436 77 F N 5.842 125.792 119.950 0.000 0.000 2.426 77 F HA 0.697 5.221 4.527 -0.005 0.000 0.348 77 F C 0.304 176.106 175.800 0.004 0.000 1.124 77 F CA -0.699 57.303 58.000 0.003 0.000 1.008 77 F CB 1.393 40.391 39.000 -0.003 0.000 1.139 77 F HN 0.401 nan 8.300 nan 0.000 0.452 78 I N -0.072 120.602 120.570 0.173 0.000 2.740 78 I HA 0.758 4.925 4.170 -0.005 0.000 0.303 78 I C 0.408 176.586 176.117 0.101 0.000 1.044 78 I CA -1.038 60.328 61.300 0.110 0.000 1.064 78 I CB 2.128 40.172 38.000 0.072 0.000 1.249 78 I HN 0.594 nan 8.210 nan 0.000 0.433 79 A N 2.198 125.063 122.820 0.075 0.000 2.067 79 A HA 0.019 4.336 4.320 -0.005 0.000 0.217 79 A C 0.494 178.112 177.584 0.056 0.000 1.156 79 A CA 1.244 53.316 52.037 0.058 0.000 0.683 79 A CB -0.327 18.699 19.000 0.043 0.000 0.808 79 A HN 0.846 nan 8.150 nan 0.000 0.455 80 D N -2.016 118.422 120.400 0.064 0.000 2.616 80 D HA 0.310 4.948 4.640 -0.005 0.000 0.238 80 D C 0.304 176.655 176.300 0.084 0.000 1.354 80 D CA -0.522 53.516 54.000 0.063 0.000 0.970 80 D CB 1.170 42.001 40.800 0.051 0.000 1.369 80 D HN -0.055 nan 8.370 nan 0.000 0.585 81 M N 2.684 122.338 119.600 0.090 0.000 2.446 81 M HA -0.034 4.443 4.480 -0.005 0.000 0.263 81 M C 1.200 177.574 176.300 0.124 0.000 1.066 81 M CA 1.412 56.788 55.300 0.126 0.000 1.087 81 M CB 0.077 32.727 32.600 0.083 0.000 1.406 81 M HN 0.331 nan 8.290 nan 0.000 0.459 82 E N -0.001 120.248 120.200 0.082 0.000 2.268 82 E HA -0.159 4.188 4.350 -0.005 0.000 0.195 82 E C 1.332 177.989 176.600 0.095 0.000 0.995 82 E CA 0.914 57.357 56.400 0.071 0.000 0.836 82 E CB -0.250 29.479 29.700 0.047 0.000 0.763 82 E HN 0.699 nan 8.360 nan 0.000 0.491 83 Q N -0.650 119.213 119.800 0.104 0.000 2.280 83 Q HA 0.086 4.423 4.340 -0.005 0.000 0.202 83 Q C 1.338 177.405 176.000 0.112 0.000 0.903 83 Q CA -0.379 55.479 55.803 0.091 0.000 0.948 83 Q CB -0.044 28.731 28.738 0.063 0.000 1.058 83 Q HN 0.189 nan 8.270 nan 0.000 0.493 84 F N 1.687 121.638 119.950 0.002 0.000 2.065 84 F HA -0.330 4.194 4.527 -0.004 0.000 0.298 84 F C 2.179 177.972 175.800 -0.011 0.000 1.112 84 F CA 1.834 59.827 58.000 -0.012 0.000 1.212 84 F CB -0.102 38.884 39.000 -0.023 0.000 0.975 84 F HN 0.144 nan 8.300 nan 0.000 0.476 85 A N -0.055 122.961 122.820 0.325 0.000 1.892 85 A HA -0.271 4.046 4.320 -0.005 0.000 0.218 85 A C 2.059 179.678 177.584 0.059 0.000 1.188 85 A CA 2.159 54.315 52.037 0.199 0.000 0.631 85 A CB -1.022 18.069 19.000 0.152 0.000 0.822 85 A HN 0.612 nan 8.150 nan 0.000 0.447 86 E N -0.639 119.588 120.200 0.045 0.000 2.077 86 E HA -0.109 4.238 4.350 -0.005 0.000 0.193 86 E C 1.983 178.573 176.600 -0.017 0.000 0.989 86 E CA 1.245 57.656 56.400 0.019 0.000 0.800 86 E CB -0.248 29.471 29.700 0.032 0.000 0.746 86 E HN 0.396 nan 8.360 nan 0.000 0.452 87 V N 1.680 121.564 119.914 -0.049 0.000 2.427 87 V HA -0.238 3.879 4.120 -0.005 0.000 0.248 87 V C 2.068 178.114 176.094 -0.080 0.000 1.051 87 V CA 1.820 64.083 62.300 -0.062 0.000 1.048 87 V CB -0.552 31.209 31.823 -0.103 0.000 0.666 87 V HN 0.262 nan 8.190 nan 0.000 0.456 88 N N 0.294 118.878 118.700 -0.193 0.000 2.223 88 N HA -0.178 4.559 4.740 -0.005 0.000 0.185 88 N C 1.801 177.300 175.510 -0.018 0.000 1.016 88 N CA 1.502 54.449 53.050 -0.172 0.000 0.863 88 N CB -0.099 38.244 38.487 -0.239 0.000 0.983 88 N HN 0.576 nan 8.380 nan 0.000 0.429 89 E N -0.711 119.476 120.200 -0.021 0.000 2.077 89 E HA -0.131 4.216 4.350 -0.005 0.000 0.193 89 E C 1.856 178.423 176.600 -0.056 0.000 0.989 89 E CA 1.241 57.631 56.400 -0.016 0.000 0.800 89 E CB 0.031 29.727 29.700 -0.007 0.000 0.746 89 E HN 0.174 nan 8.360 nan 0.000 0.452 90 V N 0.540 120.395 119.914 -0.098 0.000 2.323 90 V HA -0.253 3.865 4.120 -0.005 0.000 0.244 90 V C 2.016 177.936 176.094 -0.289 0.000 1.041 90 V CA 1.712 63.870 62.300 -0.237 0.000 1.025 90 V CB -0.605 31.000 31.823 -0.364 0.000 0.656 90 V HN 0.293 nan 8.190 nan 0.000 0.451 91 Y N 2.003 122.115 120.300 -0.313 0.000 2.151 91 Y HA -0.239 4.309 4.550 -0.003 0.000 0.284 91 Y C 2.359 178.134 175.900 -0.209 0.000 1.166 91 Y CA 1.947 59.864 58.100 -0.305 0.000 1.163 91 Y CB -0.646 37.819 38.460 0.009 0.000 0.974 91 Y HN 0.249 nan 8.280 nan 0.000 0.511 92 G N -0.832 108.027 108.800 0.098 0.000 2.509 92 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.218 92 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.218 92 G C 1.344 176.177 174.900 -0.111 0.000 1.124 92 G CA 0.623 45.757 45.100 0.057 0.000 0.776 92 G HN 0.487 nan 8.290 nan 0.000 0.547 93 Q N -0.951 118.702 119.800 -0.245 0.000 2.230 93 Q HA -0.035 4.303 4.340 -0.005 0.000 0.202 93 Q C 1.786 177.416 176.000 -0.616 0.000 0.963 93 Q CA 0.843 56.413 55.803 -0.388 0.000 0.866 93 Q CB -0.032 28.436 28.738 -0.451 0.000 0.931 93 Q HN 0.704 nan 8.270 nan 0.000 0.452 94 Y N -1.690 118.166 120.300 -0.740 0.000 2.436 94 Y HA 0.066 4.612 4.550 -0.006 0.000 0.288 94 Y C 0.749 176.150 175.900 -0.832 0.000 1.112 94 Y CA 0.322 57.796 58.100 -1.043 0.000 1.220 94 Y CB 0.535 37.857 38.460 -1.896 0.000 1.073 94 Y HN -0.046 nan 8.280 nan 0.000 0.552 95 F N 1.180 121.009 119.950 -0.202 0.000 2.798 95 F HA 0.159 4.682 4.527 -0.006 0.000 0.333 95 F C 1.009 176.802 175.800 -0.011 0.000 1.324 95 F CA -0.856 57.110 58.000 -0.057 0.000 1.183 95 F CB 0.177 39.123 39.000 -0.090 0.000 1.132 95 F HN 0.141 nan 8.300 nan 0.000 0.521 96 D N -1.113 119.345 120.400 0.096 0.000 2.120 96 D HA -0.140 4.498 4.640 -0.005 0.000 0.202 96 D C 1.884 178.231 176.300 0.078 0.000 0.972 96 D CA 1.571 55.607 54.000 0.059 0.000 0.837 96 D CB -0.243 40.549 40.800 -0.014 0.000 0.989 96 D HN 0.311 nan 8.370 nan 0.000 0.469 97 T N -1.505 113.108 114.554 0.099 0.000 3.042 97 T HA -0.040 4.307 4.350 -0.005 0.000 0.245 97 T C 0.163 174.944 174.700 0.136 0.000 1.029 97 T CA -0.080 62.077 62.100 0.096 0.000 1.120 97 T CB -0.374 68.543 68.868 0.082 0.000 0.917 97 T HN 0.203 nan 8.240 nan 0.000 0.467 98 H N 1.987 121.130 119.070 0.121 0.000 2.652 98 H HA 0.500 5.055 4.556 -0.002 0.000 0.298 98 H C -0.782 174.648 175.328 0.171 0.000 1.076 98 H CA -0.154 55.978 56.048 0.140 0.000 1.360 98 H CB 0.324 30.195 29.762 0.182 0.000 1.421 98 H HN 0.106 nan 8.280 nan 0.000 0.464 99 K N 7.229 127.423 120.400 -0.343 0.000 2.464 99 K HA 0.285 4.602 4.320 -0.005 0.000 0.252 99 K C -2.508 173.876 176.600 -0.360 0.000 1.000 99 K CA -1.872 54.279 56.287 -0.227 0.000 0.951 99 K CB 1.336 33.791 32.500 -0.075 0.000 1.183 99 K HN 0.555 nan 8.250 nan 0.000 0.445 100 P HA 0.022 nan 4.420 nan 0.000 0.272 100 P C -0.559 176.627 177.300 -0.190 0.000 1.240 100 P CA -0.448 62.454 63.100 -0.330 0.000 0.791 100 P CB 0.565 32.000 31.700 -0.442 0.000 0.978 101 A N 1.508 124.248 122.820 -0.132 0.000 2.386 101 A HA 0.486 4.803 4.320 -0.005 0.000 0.248 101 A C 0.290 177.823 177.584 -0.085 0.000 1.082 101 A CA 0.159 52.144 52.037 -0.087 0.000 0.789 101 A CB -0.087 18.874 19.000 -0.065 0.000 1.025 101 A HN 0.638 nan 8.150 nan 0.000 0.490 102 R N 0.176 120.634 120.500 -0.071 0.000 2.680 102 R HA 0.575 4.912 4.340 -0.005 0.000 0.269 102 R C -1.621 174.629 176.300 -0.084 0.000 1.026 102 R CA -0.316 55.736 56.100 -0.079 0.000 0.889 102 R CB 1.735 31.980 30.300 -0.091 0.000 1.241 102 R HN 0.713 nan 8.270 nan 0.000 0.463 103 S N 1.066 116.699 115.700 -0.112 0.000 2.536 103 S HA 0.671 5.138 4.470 -0.005 0.000 0.287 103 S C -1.460 173.048 174.600 -0.154 0.000 1.101 103 S CA -0.514 57.620 58.200 -0.110 0.000 0.950 103 S CB 1.567 64.700 63.200 -0.112 0.000 1.056 103 S HN 0.643 nan 8.310 nan 0.000 0.481 104 C N 2.770 122.017 119.300 -0.088 0.000 2.481 104 C HA 0.870 5.327 4.460 -0.005 0.000 0.324 104 C C -0.254 174.738 174.990 0.003 0.000 1.170 104 C CA -0.923 58.054 59.018 -0.069 0.000 1.361 104 C CB 0.238 27.998 27.740 0.034 0.000 1.977 104 C HN 0.774 nan 8.230 nan 0.000 0.459 105 V N -0.262 119.655 119.914 0.004 0.000 3.049 105 V HA 0.698 4.815 4.120 -0.005 0.000 0.309 105 V C -0.840 175.330 176.094 0.125 0.000 1.148 105 V CA -0.573 61.773 62.300 0.077 0.000 0.990 105 V CB 1.954 33.839 31.823 0.103 0.000 1.039 105 V HN 0.927 nan 8.190 nan 0.000 0.430 106 E N 1.889 122.156 120.200 0.112 0.000 2.174 106 E HA 0.606 4.953 4.350 -0.005 0.000 0.282 106 E C -0.397 176.265 176.600 0.105 0.000 0.992 106 E CA -0.653 55.812 56.400 0.108 0.000 0.803 106 E CB 1.860 31.608 29.700 0.080 0.000 1.090 106 E HN 1.058 nan 8.360 nan 0.000 0.396 107 V N 1.335 121.314 119.914 0.108 0.000 3.096 107 V HA 0.646 4.763 4.120 -0.005 0.000 0.319 107 V C 0.956 177.071 176.094 0.034 0.000 1.082 107 V CA 0.196 62.536 62.300 0.067 0.000 1.022 107 V CB 1.213 33.059 31.823 0.039 0.000 1.103 107 V HN 0.807 nan 8.190 nan 0.000 0.455 108 A N 1.104 123.931 122.820 0.010 0.000 1.897 108 A HA 0.271 4.588 4.320 -0.005 0.000 0.215 108 A C 1.358 178.942 177.584 -0.001 0.000 1.181 108 A CA 1.253 53.292 52.037 0.004 0.000 0.620 108 A CB -0.192 18.806 19.000 -0.005 0.000 0.821 108 A HN 0.905 nan 8.150 nan 0.000 0.443 109 R N -2.060 118.430 120.500 -0.017 0.000 2.663 109 R HA 0.646 4.983 4.340 -0.005 0.000 0.267 109 R C -1.980 174.293 176.300 -0.045 0.000 1.038 109 R CA -0.575 55.512 56.100 -0.022 0.000 0.886 109 R CB 1.074 31.360 30.300 -0.023 0.000 1.249 109 R HN 0.278 nan 8.270 nan 0.000 0.463 110 L N 2.202 123.403 121.223 -0.037 0.000 2.301 110 L HA 0.647 4.984 4.340 -0.005 0.000 0.264 110 L C -2.202 174.637 176.870 -0.051 0.000 1.016 110 L CA -2.470 52.335 54.840 -0.058 0.000 0.821 110 L CB 2.251 44.294 42.059 -0.027 0.000 1.346 110 L HN 0.478 nan 8.230 nan 0.000 0.429 111 P HA 0.028 nan 4.420 nan 0.000 0.265 111 P C -0.615 176.669 177.300 -0.027 0.000 1.193 111 P CA 0.116 63.184 63.100 -0.054 0.000 0.765 111 P CB 0.267 31.921 31.700 -0.077 0.000 0.823 112 K N 1.767 122.157 120.400 -0.017 0.000 3.130 112 K HA -0.276 4.041 4.320 -0.005 0.000 0.282 112 K C -0.226 176.375 176.600 0.001 0.000 1.145 112 K CA 0.888 57.174 56.287 -0.003 0.000 0.831 112 K CB -1.871 30.631 32.500 0.005 0.000 1.226 112 K HN 0.659 nan 8.250 nan 0.000 0.478 113 D N -1.404 118.993 120.400 -0.004 0.000 2.751 113 D HA -0.207 4.430 4.640 -0.005 0.000 0.233 113 D C 0.338 176.645 176.300 0.011 0.000 1.149 113 D CA 1.339 55.340 54.000 0.002 0.000 0.682 113 D CB -0.932 39.871 40.800 0.005 0.000 1.068 113 D HN 0.639 nan 8.370 nan 0.000 0.429 114 A N -0.113 122.713 122.820 0.010 0.000 2.466 114 A HA 0.275 4.592 4.320 -0.005 0.000 0.238 114 A C 1.508 179.110 177.584 0.029 0.000 1.074 114 A CA -0.024 52.026 52.037 0.021 0.000 0.774 114 A CB 0.418 19.430 19.000 0.020 0.000 1.015 114 A HN 0.341 nan 8.150 nan 0.000 0.498 115 L N 1.063 122.309 121.223 0.037 0.000 2.529 115 L HA 0.197 4.535 4.340 -0.005 0.000 0.223 115 L C 0.269 177.171 176.870 0.054 0.000 1.113 115 L CA 0.465 55.331 54.840 0.043 0.000 0.861 115 L CB 0.119 42.204 42.059 0.043 0.000 1.012 115 L HN 0.501 nan 8.230 nan 0.000 0.461 116 V N -0.326 119.622 119.914 0.057 0.000 3.000 116 V HA 0.409 4.527 4.120 -0.005 0.000 0.300 116 V C -1.827 174.312 176.094 0.075 0.000 1.251 116 V CA -0.477 61.865 62.300 0.072 0.000 0.972 116 V CB 2.688 34.548 31.823 0.061 0.000 1.065 116 V HN 0.187 nan 8.190 nan 0.000 0.431 117 E N 5.240 125.512 120.200 0.120 0.000 2.290 117 E HA 0.654 5.001 4.350 -0.005 0.000 0.274 117 E C -1.902 174.794 176.600 0.160 0.000 0.889 117 E CA -0.645 55.834 56.400 0.131 0.000 0.760 117 E CB 2.086 31.879 29.700 0.155 0.000 1.206 117 E HN 0.712 nan 8.360 nan 0.000 0.419 118 I N 3.803 124.414 120.570 0.068 0.000 2.533 118 I HA 0.278 4.445 4.170 -0.005 0.000 0.290 118 I C -0.605 175.525 176.117 0.023 0.000 1.056 118 I CA -0.708 60.604 61.300 0.020 0.000 1.057 118 I CB 2.045 39.998 38.000 -0.079 0.000 1.240 118 I HN 0.532 nan 8.210 nan 0.000 0.423 119 E N 6.103 126.326 120.200 0.038 0.000 2.244 119 E HA 0.782 5.129 4.350 -0.005 0.000 0.266 119 E C -1.155 175.455 176.600 0.018 0.000 0.914 119 E CA -0.862 55.562 56.400 0.040 0.000 0.794 119 E CB 2.795 32.546 29.700 0.084 0.000 1.210 119 E HN 0.356 nan 8.360 nan 0.000 0.414 120 V N -0.831 119.089 119.914 0.010 0.000 3.078 120 V HA 0.702 4.819 4.120 -0.005 0.000 0.311 120 V C -0.821 175.216 176.094 -0.095 0.000 1.138 120 V CA -1.025 61.281 62.300 0.010 0.000 1.007 120 V CB 1.547 33.446 31.823 0.125 0.000 1.045 120 V HN 0.795 nan 8.190 nan 0.000 0.432 121 I N 2.076 122.570 120.570 -0.127 0.000 2.498 121 I HA 0.891 5.058 4.170 -0.005 0.000 0.290 121 I C 0.053 176.103 176.117 -0.111 0.000 1.032 121 I CA -0.645 60.469 61.300 -0.310 0.000 1.073 121 I CB 1.915 39.651 38.000 -0.440 0.000 1.251 121 I HN 1.102 nan 8.210 nan 0.000 0.426 122 A N 5.327 128.127 122.820 -0.034 0.000 2.539 122 A HA 0.773 5.090 4.320 -0.005 0.000 0.296 122 A C -1.458 176.158 177.584 0.053 0.000 1.073 122 A CA -0.584 51.497 52.037 0.072 0.000 0.700 122 A CB 1.755 20.858 19.000 0.172 0.000 1.296 122 A HN 0.595 nan 8.150 nan 0.000 0.405 123 L N 1.556 122.802 121.223 0.037 0.000 2.349 123 L HA 0.573 4.910 4.340 -0.005 0.000 0.275 123 L C -0.590 176.292 176.870 0.021 0.000 1.115 123 L CA 0.186 55.041 54.840 0.026 0.000 0.820 123 L CB 1.236 43.306 42.059 0.019 0.000 1.135 123 L HN 0.384 nan 8.230 nan 0.000 0.445 124 V N 6.300 126.231 119.914 0.027 0.000 2.318 124 V HA 0.336 4.453 4.120 -0.005 0.000 0.271 124 V C 0.479 176.574 176.094 0.001 0.000 1.030 124 V CA -0.752 61.552 62.300 0.007 0.000 0.844 124 V CB 0.559 32.398 31.823 0.027 0.000 1.015 124 V HN 0.792 nan 8.190 nan 0.000 0.460 125 K N 0.000 120.392 120.400 -0.014 0.000 2.780 125 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 125 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 125 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543