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 2qkm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEDENILRNA VNLQVLKFHY PEIESIIDIA SHVAVYQFDX XXXKWLKTSI DATA SEQUENCE EGTFFLVKDQ RARVGYVILN RNSPENLYLF INHPSNVHLV DRYLIHRTEN DATA SEQUENCE QHVVGLWMFD PNDMSRIFNI VKESLLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 E N 0.138 120.340 120.200 0.004 0.000 2.285 2 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 2 E C 0.423 177.027 176.600 0.007 0.000 0.997 2 E CA 1.064 57.467 56.400 0.006 0.000 0.845 2 E CB 0.176 29.880 29.700 0.006 0.000 0.782 2 E HN 0.564 nan 8.360 nan 0.000 0.491 3 D N 2.304 122.707 120.400 0.006 0.000 2.157 3 D HA -0.266 4.374 4.640 -0.000 0.000 0.191 3 D C 1.927 178.232 176.300 0.007 0.000 1.004 3 D CA 2.007 56.011 54.000 0.006 0.000 0.854 3 D CB -0.226 40.577 40.800 0.004 0.000 0.936 3 D HN 0.667 nan 8.370 nan 0.000 0.446 4 E N 0.645 120.849 120.200 0.006 0.000 2.130 4 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 4 E C 1.636 178.242 176.600 0.011 0.000 0.998 4 E CA 1.251 57.655 56.400 0.007 0.000 0.806 4 E CB -0.571 29.133 29.700 0.005 0.000 0.738 4 E HN 0.417 nan 8.360 nan 0.000 0.459 5 N N 0.541 119.248 118.700 0.011 0.000 2.135 5 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 5 N C 1.974 177.496 175.510 0.019 0.000 1.027 5 N CA 1.115 54.174 53.050 0.015 0.000 0.849 5 N CB -0.163 38.333 38.487 0.014 0.000 1.002 5 N HN 0.080 nan 8.380 nan 0.000 0.425 6 I N 1.209 121.789 120.570 0.016 0.000 2.151 6 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 6 I C 1.983 178.111 176.117 0.018 0.000 1.080 6 I CA 0.992 62.302 61.300 0.017 0.000 1.339 6 I CB -0.275 37.733 38.000 0.013 0.000 1.039 6 I HN 0.140 nan 8.210 nan 0.000 0.409 7 L N 0.179 121.411 121.223 0.015 0.000 2.017 7 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 7 L C 2.624 179.507 176.870 0.022 0.000 1.073 7 L CA 1.825 56.674 54.840 0.015 0.000 0.745 7 L CB -1.267 40.798 42.059 0.010 0.000 0.894 7 L HN 0.287 nan 8.230 nan 0.000 0.432 8 R N -0.319 120.196 120.500 0.025 0.000 2.120 8 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 8 R C 1.932 178.264 176.300 0.053 0.000 1.123 8 R CA 1.479 57.601 56.100 0.037 0.000 0.975 8 R CB -0.119 30.200 30.300 0.032 0.000 0.866 8 R HN 0.392 nan 8.270 nan 0.000 0.446 9 N N 0.878 119.606 118.700 0.047 0.000 2.080 9 N HA -0.110 4.630 4.740 -0.000 0.000 0.189 9 N C 1.699 177.241 175.510 0.054 0.000 1.036 9 N CA 1.728 54.813 53.050 0.058 0.000 0.846 9 N CB -0.682 37.833 38.487 0.046 0.000 1.015 9 N HN 0.360 nan 8.380 nan 0.000 0.423 10 A N 0.988 123.831 122.820 0.037 0.000 1.908 10 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 10 A C 2.487 180.086 177.584 0.025 0.000 1.181 10 A CA 1.541 53.594 52.037 0.027 0.000 0.627 10 A CB -0.855 18.156 19.000 0.018 0.000 0.818 10 A HN 0.118 nan 8.150 nan 0.000 0.445 11 V N 0.806 120.736 119.914 0.028 0.000 2.307 11 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 11 V C 2.331 178.447 176.094 0.038 0.000 1.045 11 V CA 2.075 64.388 62.300 0.022 0.000 1.024 11 V CB -1.033 30.804 31.823 0.024 0.000 0.651 11 V HN 0.538 nan 8.190 nan 0.000 0.449 12 N N 0.199 118.947 118.700 0.080 0.000 2.069 12 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 12 N C 1.674 177.204 175.510 0.034 0.000 1.031 12 N CA 1.439 54.565 53.050 0.127 0.000 0.852 12 N CB -0.552 38.085 38.487 0.251 0.000 1.018 12 N HN 0.363 nan 8.380 nan 0.000 0.423 13 L N 1.615 122.861 121.223 0.038 0.000 2.093 13 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 13 L C 2.193 179.063 176.870 0.001 0.000 1.085 13 L CA 1.508 56.357 54.840 0.015 0.000 0.755 13 L CB -0.638 41.440 42.059 0.031 0.000 0.904 13 L HN 0.168 nan 8.230 nan 0.000 0.435 14 Q N -1.430 118.371 119.800 0.002 0.000 2.020 14 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 14 Q C 2.206 178.201 176.000 -0.009 0.000 0.982 14 Q CA 2.152 57.954 55.803 -0.002 0.000 0.838 14 Q CB -0.201 28.526 28.738 -0.019 0.000 0.899 14 Q HN 0.416 nan 8.270 nan 0.000 0.423 15 V N 1.060 120.953 119.914 -0.035 0.000 2.282 15 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 15 V C 2.186 178.277 176.094 -0.005 0.000 1.057 15 V CA 1.736 64.008 62.300 -0.046 0.000 1.032 15 V CB -0.535 31.269 31.823 -0.031 0.000 0.645 15 V HN 0.369 nan 8.190 nan 0.000 0.447 16 L N -0.807 120.375 121.223 -0.069 0.000 2.005 16 L HA -0.165 4.174 4.340 -0.000 0.000 0.207 16 L C 2.584 179.465 176.870 0.020 0.000 1.072 16 L CA 1.688 56.493 54.840 -0.058 0.000 0.744 16 L CB -0.772 41.169 42.059 -0.196 0.000 0.895 16 L HN 0.229 nan 8.230 nan 0.000 0.433 17 K N -0.323 120.086 120.400 0.014 0.000 2.160 17 K HA -0.245 4.075 4.320 -0.000 0.000 0.206 17 K C 2.059 178.650 176.600 -0.015 0.000 1.047 17 K CA 1.655 57.958 56.287 0.027 0.000 0.930 17 K CB -0.305 32.213 32.500 0.030 0.000 0.720 17 K HN 0.133 nan 8.250 nan 0.000 0.450 18 F N 1.154 120.991 119.950 -0.188 0.000 2.171 18 F HA -0.207 4.320 4.527 0.000 0.000 0.300 18 F C 2.175 177.736 175.800 -0.399 0.000 1.090 18 F CA 1.553 59.376 58.000 -0.294 0.000 1.293 18 F CB 0.029 38.796 39.000 -0.388 0.000 1.013 18 F HN 0.125 nan 8.300 nan 0.000 0.486 19 H N -2.016 116.879 119.070 -0.292 0.000 2.415 19 H HA 0.100 4.656 4.556 0.000 0.000 0.297 19 H C -0.372 174.438 175.328 -0.862 0.000 1.048 19 H CA 1.033 56.670 56.048 -0.686 0.000 1.365 19 H CB -0.186 29.085 29.762 -0.819 0.000 1.421 19 H HN 0.212 nan 8.280 nan 0.000 0.533 20 Y N -0.148 120.152 120.300 0.001 0.000 2.400 20 Y HA 0.250 4.799 4.550 -0.000 0.000 0.335 20 Y C -1.991 173.913 175.900 0.007 0.000 1.066 20 Y CA -2.112 56.000 58.100 0.021 0.000 1.285 20 Y CB 1.739 40.221 38.460 0.036 0.000 1.103 20 Y HN -0.032 nan 8.280 nan 0.000 0.490 21 P HA -0.091 nan 4.420 nan 0.000 0.229 21 P C 0.957 178.309 177.300 0.088 0.000 1.160 21 P CA 1.149 64.283 63.100 0.056 0.000 0.777 21 P CB 0.529 32.234 31.700 0.010 0.000 0.814 22 E N -0.134 120.147 120.200 0.136 0.000 2.204 22 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 22 E C 0.984 177.665 176.600 0.135 0.000 0.989 22 E CA 0.319 56.799 56.400 0.133 0.000 0.824 22 E CB -0.337 29.465 29.700 0.170 0.000 0.756 22 E HN 0.363 nan 8.360 nan 0.000 0.477 23 I N 1.962 122.621 120.570 0.149 0.000 2.683 23 I HA -0.116 4.054 4.170 -0.000 0.000 0.286 23 I C 1.499 177.660 176.117 0.073 0.000 1.175 23 I CA 0.415 61.780 61.300 0.109 0.000 1.429 23 I CB 0.611 38.643 38.000 0.053 0.000 1.371 23 I HN -0.091 nan 8.210 nan 0.000 0.569 24 E N 3.270 123.510 120.200 0.067 0.000 2.453 24 E HA 0.147 4.497 4.350 -0.000 0.000 0.211 24 E C -0.205 176.422 176.600 0.045 0.000 0.897 24 E CA 0.199 56.630 56.400 0.051 0.000 1.063 24 E CB 0.645 30.374 29.700 0.047 0.000 1.080 24 E HN 0.481 nan 8.360 nan 0.000 0.512 25 S N -0.502 115.227 115.700 0.049 0.000 2.540 25 S HA 0.595 5.065 4.470 -0.000 0.000 0.275 25 S C -1.251 173.382 174.600 0.054 0.000 1.123 25 S CA -0.744 57.486 58.200 0.049 0.000 0.907 25 S CB 0.538 63.767 63.200 0.048 0.000 1.081 25 S HN 0.112 nan 8.310 nan 0.000 0.476 26 I N 5.508 126.116 120.570 0.064 0.000 2.336 26 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 26 I C 0.732 176.896 176.117 0.079 0.000 0.991 26 I CA -0.414 60.938 61.300 0.087 0.000 1.227 26 I CB 1.384 39.463 38.000 0.132 0.000 1.366 26 I HN 0.702 nan 8.210 nan 0.000 0.466 27 I N 3.355 123.973 120.570 0.079 0.000 2.270 27 I HA 0.050 4.220 4.170 -0.000 0.000 0.239 27 I C 0.609 176.770 176.117 0.073 0.000 1.080 27 I CA 1.153 62.495 61.300 0.071 0.000 1.383 27 I CB 0.086 38.128 38.000 0.070 0.000 1.097 27 I HN 0.594 nan 8.210 nan 0.000 0.420 28 D N -0.986 119.469 120.400 0.091 0.000 2.615 28 D HA 0.567 5.206 4.640 -0.000 0.000 0.267 28 D C -1.394 174.964 176.300 0.097 0.000 1.236 28 D CA -0.436 53.616 54.000 0.087 0.000 0.839 28 D CB 2.581 43.436 40.800 0.092 0.000 1.380 28 D HN -0.130 nan 8.370 nan 0.000 0.433 29 I N 0.696 121.302 120.570 0.061 0.000 2.656 29 I HA 0.610 4.780 4.170 -0.000 0.000 0.292 29 I C -0.815 175.316 176.117 0.024 0.000 1.144 29 I CA -0.790 60.500 61.300 -0.017 0.000 1.038 29 I CB 2.131 40.024 38.000 -0.178 0.000 1.244 29 I HN 0.410 nan 8.210 nan 0.000 0.420 30 A N 3.299 126.173 122.820 0.090 0.000 2.343 30 A HA 0.533 4.852 4.320 -0.000 0.000 0.316 30 A C 0.619 178.210 177.584 0.011 0.000 1.104 30 A CA -0.326 51.724 52.037 0.023 0.000 0.768 30 A CB 1.794 20.760 19.000 -0.057 0.000 1.213 30 A HN 0.739 nan 8.150 nan 0.000 0.456 31 S N 0.722 116.421 115.700 -0.002 0.000 2.368 31 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 31 S C 0.732 175.397 174.600 0.107 0.000 1.030 31 S CA 1.553 59.756 58.200 0.004 0.000 0.999 31 S CB -0.268 62.930 63.200 -0.004 0.000 0.844 31 S HN 0.793 nan 8.310 nan 0.000 0.459 32 H N -0.030 119.060 119.070 0.035 0.000 3.078 32 H HA 0.556 5.112 4.556 -0.000 0.000 0.319 32 H C -1.793 173.718 175.328 0.305 0.000 0.995 32 H CA -0.721 55.382 56.048 0.092 0.000 1.417 32 H CB 1.142 30.856 29.762 -0.081 0.000 1.598 32 H HN 0.096 nan 8.280 nan 0.000 0.515 33 V N 3.492 123.611 119.914 0.341 0.000 2.604 33 V HA 0.627 4.747 4.120 -0.000 0.000 0.305 33 V C -0.208 176.075 176.094 0.315 0.000 1.043 33 V CA -0.646 61.798 62.300 0.240 0.000 0.888 33 V CB 1.538 33.422 31.823 0.101 0.000 0.995 33 V HN 0.843 nan 8.190 nan 0.000 0.429 34 A N 4.063 127.064 122.820 0.302 0.000 2.337 34 A HA 0.854 5.174 4.320 -0.000 0.000 0.329 34 A C -0.797 176.920 177.584 0.221 0.000 1.146 34 A CA -0.543 51.651 52.037 0.261 0.000 0.800 34 A CB 1.532 20.691 19.000 0.264 0.000 1.220 34 A HN 0.638 nan 8.150 nan 0.000 0.472 35 V N 2.604 122.575 119.914 0.096 0.000 2.427 35 V HA 0.456 4.576 4.120 -0.000 0.000 0.286 35 V C -0.988 175.094 176.094 -0.020 0.000 1.034 35 V CA -0.105 62.285 62.300 0.151 0.000 0.893 35 V CB 0.676 32.611 31.823 0.187 0.000 0.982 35 V HN 0.793 nan 8.190 nan 0.000 0.452 36 Y N 2.692 123.098 120.300 0.177 0.000 2.536 36 Y HA 0.642 5.192 4.550 -0.000 0.000 0.347 36 Y C 0.198 176.277 175.900 0.299 0.000 1.000 36 Y CA -0.603 57.615 58.100 0.197 0.000 1.051 36 Y CB 2.091 40.617 38.460 0.110 0.000 1.259 36 Y HN 0.543 nan 8.280 nan 0.000 0.468 37 Q N 0.364 120.463 119.800 0.497 0.000 2.668 37 Q HA 0.551 4.891 4.340 -0.000 0.000 0.298 37 Q C -1.902 174.386 176.000 0.480 0.000 1.071 37 Q CA -0.936 55.126 55.803 0.432 0.000 0.789 37 Q CB 2.219 31.089 28.738 0.219 0.000 1.497 37 Q HN 0.596 nan 8.270 nan 0.000 0.460 38 F N 1.439 121.441 119.950 0.087 0.000 2.450 38 F HA 0.289 4.816 4.527 -0.000 0.000 0.332 38 F C -0.306 175.477 175.800 -0.027 0.000 1.093 38 F CA 0.111 58.068 58.000 -0.072 0.000 1.003 38 F CB 1.210 40.106 39.000 -0.173 0.000 1.151 38 F HN 0.670 nan 8.300 nan 0.000 0.474 45 W N 3.480 124.561 121.300 -0.365 0.000 2.216 45 W HA 0.261 4.921 4.660 0.000 0.000 0.326 45 W C 0.037 176.546 176.519 -0.016 0.000 1.319 45 W CA -0.498 56.750 57.345 -0.161 0.000 1.213 45 W CB 0.491 29.851 29.460 -0.168 0.000 1.171 45 W HN -0.126 nan 8.180 nan 0.000 0.557 46 L N 3.472 124.898 121.223 0.338 0.000 2.346 46 L HA 0.369 4.709 4.340 -0.000 0.000 0.274 46 L C 0.063 177.100 176.870 0.277 0.000 1.007 46 L CA -1.455 53.531 54.840 0.243 0.000 0.818 46 L CB 1.545 43.671 42.059 0.112 0.000 1.284 46 L HN 0.419 nan 8.230 nan 0.000 0.424 47 K N 1.242 121.720 120.400 0.130 0.000 2.276 47 K HA 0.369 4.689 4.320 -0.000 0.000 0.283 47 K C -0.288 176.238 176.600 -0.124 0.000 1.044 47 K CA -0.196 55.989 56.287 -0.170 0.000 0.944 47 K CB 0.839 33.256 32.500 -0.138 0.000 1.012 47 K HN 0.644 nan 8.250 nan 0.000 0.472 48 T N 1.012 115.450 114.554 -0.193 0.000 2.897 48 T HA 0.043 4.393 4.350 -0.000 0.000 0.278 48 T C 1.347 176.011 174.700 -0.061 0.000 0.981 48 T CA -0.560 61.495 62.100 -0.074 0.000 0.973 48 T CB 1.483 70.334 68.868 -0.028 0.000 1.092 48 T HN 0.719 nan 8.240 nan 0.000 0.543 49 S N -0.178 115.515 115.700 -0.011 0.000 2.461 49 S HA 0.076 4.546 4.470 -0.000 0.000 0.228 49 S C 0.692 175.311 174.600 0.032 0.000 1.005 49 S CA 0.219 58.424 58.200 0.009 0.000 0.942 49 S CB -0.655 62.556 63.200 0.019 0.000 0.776 49 S HN 0.572 nan 8.310 nan 0.000 0.514 50 I N 2.102 122.698 120.570 0.043 0.000 2.396 50 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 50 I C 0.090 176.275 176.117 0.113 0.000 1.056 50 I CA 0.094 61.445 61.300 0.086 0.000 1.365 50 I CB 0.673 38.740 38.000 0.111 0.000 1.407 50 I HN 0.337 nan 8.210 nan 0.000 0.509 51 E N 4.928 125.218 120.200 0.150 0.000 2.406 51 E HA 0.607 4.957 4.350 -0.000 0.000 0.297 51 E C -0.903 175.838 176.600 0.234 0.000 0.917 51 E CA -0.437 56.093 56.400 0.217 0.000 0.795 51 E CB 1.651 31.479 29.700 0.213 0.000 1.285 51 E HN 0.785 nan 8.360 nan 0.000 0.400 52 G N 1.574 110.555 108.800 0.301 0.000 2.392 52 G HA2 0.178 4.138 3.960 -0.000 0.000 0.260 52 G HA3 0.178 4.138 3.960 -0.000 0.000 0.260 52 G C -1.057 174.008 174.900 0.275 0.000 1.226 52 G CA -0.465 44.783 45.100 0.245 0.000 0.913 52 G HN 0.346 nan 8.290 nan 0.000 0.483 53 T N 1.023 115.712 114.554 0.225 0.000 2.832 53 T HA 0.476 4.826 4.350 -0.000 0.000 0.296 53 T C -0.841 174.000 174.700 0.236 0.000 0.968 53 T CA 0.254 62.452 62.100 0.164 0.000 1.107 53 T CB 0.980 69.899 68.868 0.086 0.000 0.916 53 T HN 0.498 nan 8.240 nan 0.000 0.517 54 F N 4.060 123.976 119.950 -0.056 0.000 2.420 54 F HA 0.625 5.152 4.527 -0.000 0.000 0.342 54 F C -1.435 174.269 175.800 -0.160 0.000 1.113 54 F CA -1.492 56.528 58.000 0.032 0.000 1.059 54 F CB 0.512 39.517 39.000 0.008 0.000 1.128 54 F HN 0.411 nan 8.300 nan 0.000 0.475 55 F N 7.032 126.702 119.950 -0.467 0.000 2.507 55 F HA 0.406 4.933 4.527 -0.001 0.000 0.328 55 F C -0.873 174.613 175.800 -0.524 0.000 1.136 55 F CA -1.026 56.784 58.000 -0.316 0.000 0.930 55 F CB 1.587 40.481 39.000 -0.177 0.000 1.166 55 F HN 0.284 nan 8.300 nan 0.000 0.436 56 L N 6.223 127.382 121.223 -0.107 0.000 2.295 56 L HA 0.649 4.989 4.340 -0.000 0.000 0.288 56 L C -0.423 176.474 176.870 0.045 0.000 1.079 56 L CA -0.392 54.438 54.840 -0.017 0.000 0.830 56 L CB 0.208 42.368 42.059 0.168 0.000 1.200 56 L HN 0.440 nan 8.230 nan 0.000 0.438 57 V N 2.149 122.077 119.914 0.023 0.000 2.881 57 V HA 0.661 4.781 4.120 -0.000 0.000 0.316 57 V C -0.397 175.750 176.094 0.088 0.000 1.070 57 V CA -1.046 61.274 62.300 0.034 0.000 0.976 57 V CB 1.697 33.486 31.823 -0.056 0.000 1.038 57 V HN 0.748 nan 8.190 nan 0.000 0.446 58 K N 1.369 121.823 120.400 0.090 0.000 2.292 58 K HA 0.437 4.757 4.320 -0.000 0.000 0.257 58 K C -0.859 175.816 176.600 0.125 0.000 0.940 58 K CA -0.616 55.736 56.287 0.108 0.000 0.811 58 K CB 1.634 34.179 32.500 0.075 0.000 1.120 58 K HN 0.974 nan 8.250 nan 0.000 0.428 59 D N 1.743 122.240 120.400 0.162 0.000 2.377 59 D HA 0.020 4.660 4.640 -0.000 0.000 0.245 59 D C 0.899 177.251 176.300 0.086 0.000 1.196 59 D CA 0.331 54.428 54.000 0.162 0.000 0.962 59 D CB 1.324 42.225 40.800 0.168 0.000 1.127 59 D HN 0.537 nan 8.370 nan 0.000 0.471 60 Q N -0.219 119.625 119.800 0.074 0.000 2.119 60 Q HA -0.022 4.318 4.340 -0.000 0.000 0.201 60 Q C 1.301 177.312 176.000 0.019 0.000 0.972 60 Q CA 1.043 56.872 55.803 0.044 0.000 0.847 60 Q CB 0.241 29.005 28.738 0.043 0.000 0.903 60 Q HN 0.299 nan 8.270 nan 0.000 0.433 61 R N -0.633 119.868 120.500 0.001 0.000 2.325 61 R HA 0.220 4.560 4.340 -0.000 0.000 0.214 61 R C 0.559 176.842 176.300 -0.029 0.000 0.961 61 R CA 0.568 56.651 56.100 -0.027 0.000 1.086 61 R CB 0.370 30.632 30.300 -0.062 0.000 1.037 61 R HN 0.195 nan 8.270 nan 0.000 0.493 62 A N 1.320 124.139 122.820 -0.002 0.000 3.028 62 A HA -0.231 4.089 4.320 -0.000 0.000 0.248 62 A C 0.033 177.620 177.584 0.005 0.000 1.316 62 A CA 0.641 52.683 52.037 0.008 0.000 1.003 62 A CB -1.500 17.500 19.000 0.001 0.000 1.148 62 A HN 0.419 nan 8.150 nan 0.000 0.828 63 R N -0.005 120.491 120.500 -0.008 0.000 2.316 63 R HA 0.397 4.737 4.340 -0.000 0.000 0.314 63 R C 0.194 176.591 176.300 0.162 0.000 1.069 63 R CA -0.089 56.004 56.100 -0.013 0.000 0.959 63 R CB 0.883 31.022 30.300 -0.269 0.000 0.987 63 R HN 0.244 nan 8.270 nan 0.000 0.446 64 V N 2.851 122.849 119.914 0.141 0.000 2.686 64 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 64 V C 1.030 177.287 176.094 0.271 0.000 1.055 64 V CA 0.386 62.788 62.300 0.171 0.000 1.050 64 V CB 1.335 33.221 31.823 0.105 0.000 0.984 64 V HN 1.040 nan 8.190 nan 0.000 0.482 65 G N 3.258 112.185 108.800 0.212 0.000 2.554 65 G HA2 0.674 4.634 3.960 -0.000 0.000 0.306 65 G HA3 0.674 4.634 3.960 -0.000 0.000 0.306 65 G C -1.786 173.164 174.900 0.085 0.000 1.320 65 G CA -0.487 44.672 45.100 0.097 0.000 0.800 65 G HN 0.868 nan 8.290 nan 0.000 0.481 66 Y N -1.989 118.274 120.300 -0.062 0.000 2.544 66 Y HA 0.769 5.319 4.550 -0.000 0.000 0.342 66 Y C -1.020 174.698 175.900 -0.303 0.000 1.062 66 Y CA -1.574 56.348 58.100 -0.297 0.000 1.023 66 Y CB 1.640 39.816 38.460 -0.473 0.000 1.308 66 Y HN 0.424 nan 8.280 nan 0.000 0.457 67 V N 4.916 124.673 119.914 -0.262 0.000 2.459 67 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 67 V C -0.279 175.860 176.094 0.074 0.000 1.029 67 V CA -0.815 61.358 62.300 -0.212 0.000 0.874 67 V CB 1.666 33.264 31.823 -0.376 0.000 0.985 67 V HN 0.666 nan 8.190 nan 0.000 0.438 68 I N 5.712 126.394 120.570 0.186 0.000 2.312 68 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 68 I C -0.114 176.125 176.117 0.203 0.000 1.008 68 I CA -0.277 61.191 61.300 0.280 0.000 1.226 68 I CB 1.460 39.650 38.000 0.317 0.000 1.371 68 I HN 0.424 nan 8.210 nan 0.000 0.468 69 L N 6.144 127.518 121.223 0.252 0.000 2.401 69 L HA 0.143 4.483 4.340 -0.000 0.000 0.283 69 L C 0.702 177.657 176.870 0.142 0.000 1.151 69 L CA -0.288 54.635 54.840 0.138 0.000 0.942 69 L CB -0.460 41.694 42.059 0.159 0.000 1.283 69 L HN 0.544 nan 8.230 nan 0.000 0.442 70 N N 2.698 121.458 118.700 0.101 0.000 2.357 70 N HA -0.057 4.683 4.740 -0.000 0.000 0.257 70 N C 0.988 176.544 175.510 0.077 0.000 1.250 70 N CA 0.588 53.698 53.050 0.100 0.000 0.862 70 N CB 0.722 39.256 38.487 0.077 0.000 1.066 70 N HN 0.390 nan 8.380 nan 0.000 0.468 71 R N 2.228 122.775 120.500 0.080 0.000 2.276 71 R HA 0.139 4.479 4.340 -0.000 0.000 0.196 71 R C 0.423 176.743 176.300 0.034 0.000 0.961 71 R CA 0.330 56.457 56.100 0.045 0.000 1.024 71 R CB 0.236 30.549 30.300 0.023 0.000 0.940 71 R HN 0.566 nan 8.270 nan 0.000 0.480 72 N N -0.181 118.545 118.700 0.043 0.000 2.415 72 N HA -0.007 4.733 4.740 -0.000 0.000 0.174 72 N C 0.225 175.752 175.510 0.028 0.000 1.048 72 N CA 0.601 53.671 53.050 0.034 0.000 0.895 72 N CB 0.845 39.356 38.487 0.039 0.000 1.036 72 N HN 0.092 nan 8.380 nan 0.000 0.449 73 S N -1.107 114.611 115.700 0.031 0.000 2.611 73 S HA 0.442 4.912 4.470 -0.000 0.000 0.268 73 S C -2.881 171.734 174.600 0.025 0.000 1.156 73 S CA -0.908 57.308 58.200 0.026 0.000 0.817 73 S CB 2.014 65.230 63.200 0.026 0.000 1.122 73 S HN -0.261 nan 8.310 nan 0.000 0.466 74 P HA 0.207 nan 4.420 nan 0.000 0.258 74 P C -0.367 176.934 177.300 0.003 0.000 1.319 74 P CA 0.312 63.419 63.100 0.013 0.000 0.785 74 P CB -0.157 31.559 31.700 0.027 0.000 1.252 75 E N 1.551 121.761 120.200 0.017 0.000 1.986 75 E HA 0.093 4.443 4.350 -0.000 0.000 0.264 75 E C -0.429 176.193 176.600 0.038 0.000 1.023 75 E CA -0.482 55.933 56.400 0.026 0.000 0.834 75 E CB -0.041 29.679 29.700 0.033 0.000 1.111 75 E HN 0.132 nan 8.360 nan 0.000 0.417 76 N N 2.852 121.570 118.700 0.030 0.000 2.445 76 N HA 0.221 4.961 4.740 -0.000 0.000 0.264 76 N C -0.365 175.213 175.510 0.112 0.000 1.227 76 N CA -0.384 52.703 53.050 0.061 0.000 0.963 76 N CB 1.119 39.615 38.487 0.014 0.000 1.188 76 N HN 0.359 nan 8.380 nan 0.000 0.491 77 L N 1.222 122.522 121.223 0.129 0.000 2.334 77 L HA 0.470 4.810 4.340 -0.000 0.000 0.276 77 L C -1.555 175.370 176.870 0.092 0.000 1.014 77 L CA -0.627 54.287 54.840 0.124 0.000 0.815 77 L CB 1.076 43.234 42.059 0.165 0.000 1.268 77 L HN 0.407 nan 8.230 nan 0.000 0.428 78 Y N 5.766 125.938 120.300 -0.214 0.000 2.307 78 Y HA 0.629 5.179 4.550 0.000 0.000 0.323 78 Y C -2.029 173.522 175.900 -0.582 0.000 1.100 78 Y CA -1.619 56.180 58.100 -0.501 0.000 1.140 78 Y CB 1.064 39.054 38.460 -0.782 0.000 1.159 78 Y HN 0.532 nan 8.280 nan 0.000 0.436 79 L N 5.867 126.754 121.223 -0.560 0.000 2.370 79 L HA 0.555 4.895 4.340 -0.000 0.000 0.266 79 L C -1.051 175.380 176.870 -0.732 0.000 1.002 79 L CA -0.973 53.491 54.840 -0.625 0.000 0.818 79 L CB 2.270 44.153 42.059 -0.293 0.000 1.325 79 L HN 0.340 nan 8.230 nan 0.000 0.418 80 F N 2.032 121.856 119.950 -0.211 0.000 2.379 80 F HA 0.447 4.973 4.527 -0.000 0.000 0.332 80 F C 0.369 176.205 175.800 0.060 0.000 1.096 80 F CA -0.374 57.557 58.000 -0.115 0.000 1.105 80 F CB 1.064 39.978 39.000 -0.143 0.000 1.189 80 F HN 0.169 nan 8.300 nan 0.000 0.515 81 I N 3.158 123.861 120.570 0.222 0.000 2.337 81 I HA 0.217 4.387 4.170 -0.000 0.000 0.285 81 I C 0.584 176.757 176.117 0.094 0.000 1.041 81 I CA -0.012 61.381 61.300 0.155 0.000 1.199 81 I CB 0.545 38.552 38.000 0.012 0.000 1.370 81 I HN 0.666 nan 8.210 nan 0.000 0.470 82 N N 3.454 122.182 118.700 0.046 0.000 2.171 82 N HA -0.031 4.709 4.740 -0.000 0.000 0.184 82 N C -0.266 174.967 175.510 -0.462 0.000 1.021 82 N CA 0.882 53.782 53.050 -0.249 0.000 0.854 82 N CB 0.119 38.411 38.487 -0.324 0.000 0.994 82 N HN 0.567 nan 8.380 nan 0.000 0.426 83 H N -1.922 117.194 119.070 0.076 0.000 2.894 83 H HA 0.187 4.742 4.556 -0.000 0.000 0.367 83 H C -1.980 173.371 175.328 0.037 0.000 1.144 83 H CA -1.797 54.278 56.048 0.045 0.000 1.180 83 H CB 2.353 32.139 29.762 0.040 0.000 1.758 83 H HN -0.162 nan 8.280 nan 0.000 0.541 84 P HA -0.248 nan 4.420 nan 0.000 0.217 84 P C 1.304 178.604 177.300 -0.000 0.000 1.151 84 P CA 2.029 65.135 63.100 0.011 0.000 0.849 84 P CB 0.140 31.829 31.700 -0.020 0.000 0.787 85 S N -2.113 113.620 115.700 0.054 0.000 2.595 85 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 85 S C 1.416 176.101 174.600 0.142 0.000 0.974 85 S CA 0.605 58.840 58.200 0.059 0.000 0.942 85 S CB -1.064 62.186 63.200 0.083 0.000 0.766 85 S HN 0.108 nan 8.310 nan 0.000 0.536 86 N N 0.947 119.752 118.700 0.175 0.000 2.383 86 N HA 0.237 4.977 4.740 -0.000 0.000 0.192 86 N C -0.502 175.203 175.510 0.325 0.000 1.141 86 N CA 0.167 53.378 53.050 0.268 0.000 0.851 86 N CB 0.619 39.291 38.487 0.310 0.000 0.976 86 N HN 0.293 nan 8.380 nan 0.000 0.465 87 V N -0.141 119.892 119.914 0.198 0.000 2.925 87 V HA 0.379 4.498 4.120 -0.000 0.000 0.311 87 V C -1.118 175.051 176.094 0.126 0.000 1.104 87 V CA -0.715 61.732 62.300 0.245 0.000 0.954 87 V CB 2.456 34.386 31.823 0.178 0.000 1.022 87 V HN 0.168 nan 8.190 nan 0.000 0.427 88 H N 2.501 121.792 119.070 0.368 0.000 3.046 88 H HA 0.603 5.159 4.556 -0.000 0.000 0.361 88 H C -1.179 174.114 175.328 -0.058 0.000 1.235 88 H CA -0.624 55.561 56.048 0.228 0.000 1.146 88 H CB 1.841 31.686 29.762 0.138 0.000 1.859 88 H HN 0.479 nan 8.280 nan 0.000 0.548 89 L N 3.087 124.151 121.223 -0.265 0.000 2.264 89 L HA 0.527 4.867 4.340 -0.000 0.000 0.287 89 L C -0.827 175.993 176.870 -0.082 0.000 1.039 89 L CA -0.685 53.960 54.840 -0.324 0.000 0.829 89 L CB 0.505 42.180 42.059 -0.639 0.000 1.211 89 L HN 0.224 nan 8.230 nan 0.000 0.427 90 V N 1.296 121.231 119.914 0.036 0.000 2.735 90 V HA 0.333 4.453 4.120 -0.000 0.000 0.310 90 V C -0.168 176.019 176.094 0.155 0.000 1.061 90 V CA -0.708 61.653 62.300 0.102 0.000 0.913 90 V CB 1.837 33.762 31.823 0.170 0.000 1.005 90 V HN 0.716 nan 8.190 nan 0.000 0.428 91 D N 2.722 123.201 120.400 0.132 0.000 2.792 91 D HA -0.194 4.446 4.640 -0.000 0.000 0.231 91 D C 1.201 177.536 176.300 0.059 0.000 1.160 91 D CA 1.079 55.175 54.000 0.160 0.000 0.697 91 D CB -0.538 40.465 40.800 0.339 0.000 1.070 91 D HN 0.710 nan 8.370 nan 0.000 0.426 92 R N -3.125 117.334 120.500 -0.068 0.000 3.954 92 R HA -0.234 4.106 4.340 -0.000 0.000 0.422 92 R C -0.449 175.593 176.300 -0.429 0.000 1.091 92 R CA 0.901 56.844 56.100 -0.262 0.000 1.168 92 R CB -2.096 28.058 30.300 -0.243 0.000 1.752 92 R HN 0.438 nan 8.270 nan 0.000 0.547 93 Y N -0.243 119.947 120.300 -0.182 0.000 2.352 93 Y HA 0.449 4.999 4.550 -0.000 0.000 0.326 93 Y C 0.809 176.598 175.900 -0.184 0.000 1.166 93 Y CA -0.955 57.016 58.100 -0.215 0.000 1.182 93 Y CB 0.960 39.225 38.460 -0.324 0.000 1.216 93 Y HN 0.007 nan 8.280 nan 0.000 0.474 94 L N 4.375 125.599 121.223 0.001 0.000 2.259 94 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 94 L C -1.264 175.694 176.870 0.148 0.000 1.051 94 L CA -0.140 54.712 54.840 0.020 0.000 0.824 94 L CB -0.235 41.791 42.059 -0.055 0.000 1.206 94 L HN 0.439 nan 8.230 nan 0.000 0.429 95 I N 5.233 125.936 120.570 0.221 0.000 2.353 95 I HA 0.324 4.494 4.170 -0.000 0.000 0.293 95 I C -0.154 176.187 176.117 0.373 0.000 0.992 95 I CA -0.017 61.460 61.300 0.295 0.000 1.268 95 I CB 0.974 39.152 38.000 0.297 0.000 1.387 95 I HN 0.582 nan 8.210 nan 0.000 0.478 96 H N 6.339 125.557 119.070 0.247 0.000 2.658 96 H HA 0.476 5.032 4.556 -0.000 0.000 0.337 96 H C -0.694 174.768 175.328 0.225 0.000 1.009 96 H CA -1.051 55.153 56.048 0.259 0.000 1.231 96 H CB 1.035 30.990 29.762 0.322 0.000 1.508 96 H HN 0.492 nan 8.280 nan 0.000 0.517 97 R N 4.000 124.606 120.500 0.177 0.000 2.235 97 R HA 0.157 4.497 4.340 -0.000 0.000 0.338 97 R C -0.194 176.021 176.300 -0.142 0.000 1.087 97 R CA -0.268 55.839 56.100 0.011 0.000 0.948 97 R CB 0.743 31.102 30.300 0.099 0.000 1.099 97 R HN 0.578 nan 8.270 nan 0.000 0.483 98 T N 1.517 115.911 114.554 -0.266 0.000 2.802 98 T HA -0.075 4.275 4.350 -0.000 0.000 0.305 98 T C 1.444 176.114 174.700 -0.049 0.000 1.053 98 T CA -0.377 61.593 62.100 -0.218 0.000 1.058 98 T CB 0.890 69.705 68.868 -0.089 0.000 0.988 98 T HN 0.545 nan 8.240 nan 0.000 0.539 99 E N 1.642 121.844 120.200 0.002 0.000 2.058 99 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 99 E C 1.245 177.831 176.600 -0.024 0.000 0.997 99 E CA 1.758 58.165 56.400 0.012 0.000 0.801 99 E CB -0.448 29.270 29.700 0.030 0.000 0.746 99 E HN 0.662 nan 8.360 nan 0.000 0.450 100 N N 1.157 119.839 118.700 -0.029 0.000 2.535 100 N HA -0.088 4.652 4.740 -0.000 0.000 0.203 100 N C -0.426 174.891 175.510 -0.322 0.000 1.301 100 N CA 0.521 53.497 53.050 -0.123 0.000 0.859 100 N CB -0.227 38.252 38.487 -0.013 0.000 1.055 100 N HN 0.311 nan 8.380 nan 0.000 0.457 101 Q N -0.828 118.865 119.800 -0.177 0.000 2.407 101 Q HA -0.283 4.057 4.340 -0.000 0.000 0.277 101 Q C -1.008 174.867 176.000 -0.209 0.000 1.161 101 Q CA 1.006 56.713 55.803 -0.160 0.000 0.924 101 Q CB -2.121 26.542 28.738 -0.124 0.000 1.318 101 Q HN 0.498 nan 8.270 nan 0.000 0.513 102 H N -0.302 118.755 119.070 -0.020 0.000 2.551 102 H HA 0.444 5.000 4.556 -0.000 0.000 0.358 102 H C 0.038 175.352 175.328 -0.024 0.000 1.151 102 H CA -0.318 55.729 56.048 -0.002 0.000 1.374 102 H CB 1.399 31.175 29.762 0.024 0.000 1.473 102 H HN 0.092 nan 8.280 nan 0.000 0.574 103 V N 3.842 123.832 119.914 0.127 0.000 2.333 103 V HA 0.111 4.231 4.120 -0.000 0.000 0.274 103 V C 0.322 176.545 176.094 0.216 0.000 1.028 103 V CA -0.537 61.788 62.300 0.042 0.000 0.851 103 V CB 1.210 32.860 31.823 -0.289 0.000 1.000 103 V HN 0.381 nan 8.190 nan 0.000 0.456 104 V N 3.918 123.983 119.914 0.251 0.000 2.532 104 V HA 0.759 4.879 4.120 -0.000 0.000 0.295 104 V C 0.743 177.075 176.094 0.396 0.000 1.041 104 V CA -0.208 62.300 62.300 0.346 0.000 0.926 104 V CB 1.966 33.992 31.823 0.339 0.000 0.992 104 V HN 0.926 nan 8.190 nan 0.000 0.457 105 G N 4.504 113.522 108.800 0.363 0.000 2.574 105 G HA2 0.646 4.606 3.960 -0.000 0.000 0.306 105 G HA3 0.646 4.606 3.960 -0.000 0.000 0.306 105 G C -1.117 173.957 174.900 0.290 0.000 1.334 105 G CA -0.505 44.632 45.100 0.062 0.000 0.954 105 G HN 0.578 nan 8.290 nan 0.000 0.500 106 L N 1.854 123.227 121.223 0.250 0.000 2.272 106 L HA 0.421 4.761 4.340 -0.000 0.000 0.289 106 L C -0.790 176.137 176.870 0.095 0.000 1.032 106 L CA -0.793 54.142 54.840 0.158 0.000 0.810 106 L CB 1.794 43.816 42.059 -0.061 0.000 1.205 106 L HN 0.533 nan 8.230 nan 0.000 0.422 107 W N 5.348 126.575 121.300 -0.121 0.000 2.282 107 W HA 0.469 5.129 4.660 -0.000 0.000 0.322 107 W C -0.497 175.762 176.519 -0.434 0.000 1.011 107 W CA -0.847 56.246 57.345 -0.420 0.000 1.392 107 W CB 1.201 30.321 29.460 -0.567 0.000 1.215 107 W HN 0.327 nan 8.180 nan 0.000 0.394 108 M N 5.703 124.904 119.600 -0.665 0.000 2.292 108 M HA 0.121 4.601 4.480 -0.000 0.000 0.342 108 M C 0.596 176.402 176.300 -0.823 0.000 1.538 108 M CA 0.255 55.223 55.300 -0.552 0.000 1.163 108 M CB -0.163 32.132 32.600 -0.509 0.000 1.823 108 M HN 0.396 nan 8.290 nan 0.000 0.462 109 F N -0.197 119.493 119.950 -0.433 0.000 2.202 109 F HA -0.171 4.356 4.527 -0.000 0.000 0.301 109 F C 1.336 176.932 175.800 -0.340 0.000 1.082 109 F CA 1.129 58.940 58.000 -0.315 0.000 1.313 109 F CB -0.195 38.808 39.000 0.004 0.000 1.024 109 F HN 0.466 nan 8.300 nan 0.000 0.495 110 D N 0.550 120.880 120.400 -0.117 0.000 2.347 110 D HA 0.119 4.759 4.640 -0.000 0.000 0.235 110 D C -1.829 174.304 176.300 -0.278 0.000 1.149 110 D CA -2.617 51.292 54.000 -0.151 0.000 0.850 110 D CB 1.301 42.058 40.800 -0.072 0.000 1.061 110 D HN -0.114 nan 8.370 nan 0.000 0.487 111 P HA -0.135 nan 4.420 nan 0.000 0.218 111 P C 1.034 178.197 177.300 -0.229 0.000 1.148 111 P CA 0.863 63.774 63.100 -0.315 0.000 0.822 111 P CB 0.354 31.912 31.700 -0.235 0.000 0.784 112 N N -0.158 118.445 118.700 -0.162 0.000 2.120 112 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 112 N C 1.248 176.687 175.510 -0.119 0.000 1.024 112 N CA 1.312 54.293 53.050 -0.116 0.000 0.852 112 N CB -0.679 37.760 38.487 -0.080 0.000 1.003 112 N HN 0.164 nan 8.380 nan 0.000 0.424 113 D N 1.399 121.714 120.400 -0.141 0.000 2.104 113 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 113 D C 1.942 178.129 176.300 -0.188 0.000 0.994 113 D CA 0.616 54.527 54.000 -0.149 0.000 0.830 113 D CB -0.369 40.330 40.800 -0.169 0.000 0.959 113 D HN 0.246 nan 8.370 nan 0.000 0.452 114 M N 0.646 120.093 119.600 -0.255 0.000 2.163 114 M HA -0.256 4.224 4.480 -0.000 0.000 0.258 114 M C 2.120 178.335 176.300 -0.141 0.000 1.071 114 M CA 1.733 56.873 55.300 -0.267 0.000 1.093 114 M CB -0.071 32.314 32.600 -0.359 0.000 1.285 114 M HN -0.097 nan 8.290 nan 0.000 0.420 115 S N -0.167 115.462 115.700 -0.118 0.000 2.368 115 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 115 S C 1.874 176.494 174.600 0.033 0.000 1.030 115 S CA 1.432 59.613 58.200 -0.032 0.000 0.999 115 S CB -0.489 62.682 63.200 -0.049 0.000 0.844 115 S HN 0.467 nan 8.310 nan 0.000 0.459 116 R N 0.545 121.038 120.500 -0.012 0.000 2.092 116 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 116 R C 1.935 178.247 176.300 0.020 0.000 1.119 116 R CA 1.143 57.245 56.100 0.003 0.000 0.970 116 R CB -0.234 30.057 30.300 -0.015 0.000 0.864 116 R HN 0.318 nan 8.270 nan 0.000 0.440 117 I N 0.246 120.820 120.570 0.008 0.000 2.193 117 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 117 I C 2.238 178.388 176.117 0.056 0.000 1.084 117 I CA 0.928 62.245 61.300 0.028 0.000 1.365 117 I CB -1.524 36.452 38.000 -0.040 0.000 1.064 117 I HN 0.090 nan 8.210 nan 0.000 0.410 118 F N 2.885 122.787 119.950 -0.080 0.000 2.045 118 F HA -0.338 4.189 4.527 -0.000 0.000 0.297 118 F C 2.504 178.283 175.800 -0.035 0.000 1.114 118 F CA 2.080 60.044 58.000 -0.061 0.000 1.207 118 F CB -0.567 38.389 39.000 -0.073 0.000 0.964 118 F HN 0.172 nan 8.300 nan 0.000 0.486 119 N N 0.406 119.119 118.700 0.021 0.000 2.069 119 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 119 N C 1.994 177.443 175.510 -0.102 0.000 1.031 119 N CA 1.869 54.877 53.050 -0.069 0.000 0.852 119 N CB -0.629 37.876 38.487 0.030 0.000 1.018 119 N HN 0.383 nan 8.380 nan 0.000 0.423 120 I N 1.072 121.615 120.570 -0.045 0.000 2.493 120 I HA -0.155 4.015 4.170 -0.000 0.000 0.254 120 I C 2.036 178.127 176.117 -0.043 0.000 1.160 120 I CA 0.547 61.831 61.300 -0.027 0.000 1.445 120 I CB -0.005 38.002 38.000 0.011 0.000 1.086 120 I HN -0.160 nan 8.210 nan 0.000 0.433 121 V N 0.972 120.843 119.914 -0.071 0.000 2.255 121 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 121 V C 2.602 178.618 176.094 -0.130 0.000 1.051 121 V CA 1.839 64.091 62.300 -0.079 0.000 1.018 121 V CB -0.805 30.965 31.823 -0.088 0.000 0.641 121 V HN 0.359 nan 8.190 nan 0.000 0.445 122 K N -0.041 120.211 120.400 -0.246 0.000 2.074 122 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 122 K C 2.051 178.582 176.600 -0.116 0.000 1.048 122 K CA 1.831 57.983 56.287 -0.225 0.000 0.926 122 K CB -0.411 31.894 32.500 -0.326 0.000 0.713 122 K HN 0.602 nan 8.250 nan 0.000 0.444 123 E N 0.440 120.585 120.200 -0.092 0.000 2.110 123 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 123 E C 2.078 178.662 176.600 -0.027 0.000 0.988 123 E CA 1.002 57.373 56.400 -0.048 0.000 0.804 123 E CB 0.030 29.709 29.700 -0.034 0.000 0.745 123 E HN 0.142 nan 8.360 nan 0.000 0.458 124 S N 0.474 116.161 115.700 -0.022 0.000 2.436 124 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 124 S C 1.598 176.199 174.600 0.002 0.000 1.014 124 S CA 0.546 58.746 58.200 -0.001 0.000 0.950 124 S CB 0.146 63.355 63.200 0.015 0.000 0.784 124 S HN 0.138 nan 8.310 nan 0.000 0.504 125 L N 0.618 121.836 121.223 -0.009 0.000 2.653 125 L HA 0.296 4.636 4.340 -0.000 0.000 0.231 125 L C 1.185 178.057 176.870 0.004 0.000 1.153 125 L CA 0.005 54.847 54.840 0.002 0.000 0.933 125 L CB 0.195 42.257 42.059 0.005 0.000 1.175 125 L HN 0.231 nan 8.230 nan 0.000 0.473 126 L N -1.207 120.012 121.223 -0.008 0.000 2.496 126 L HA 0.352 4.692 4.340 -0.000 0.000 0.189 126 L C 1.137 178.007 176.870 0.000 0.000 1.308 126 L CA 0.366 55.202 54.840 -0.007 0.000 0.912 126 L CB 0.056 42.104 42.059 -0.019 0.000 1.148 126 L HN 0.080 nan 8.230 nan 0.000 0.537 127 R N 0.000 120.499 120.500 -0.002 0.000 2.786 127 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 127 R CA 0.000 56.101 56.100 0.001 0.000 0.921 127 R CB 0.000 30.302 30.300 0.004 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535