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 2z3r_1_I DATA FIRST_RESID -4 DATA SEQUENCE AMAISNWVNV ISDLKKIEDL IQSMHIDATL YTESDVHPSc KVTAMKcFLL DATA SEQUENCE ELQVISLESG DASIHDTVEN LIILANNSLS SXXXVTESGc KEcEELEEKN DATA SEQUENCE IKEFLQSFVH IVQMFINTS 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 -4 A HA 0.000 nan 4.320 nan 0.000 0.244 -4 A C 0.000 177.585 177.584 0.001 0.000 1.274 -4 A CA 0.000 52.038 52.037 0.002 0.000 0.836 -4 A CB 0.000 19.002 19.000 0.004 0.000 0.831 -3 M N 0.496 120.096 119.600 0.001 0.000 2.139 -3 M HA 0.275 4.755 4.480 -0.000 0.000 0.260 -3 M C 1.056 177.355 176.300 -0.002 0.000 1.078 -3 M CA 2.650 57.950 55.300 -0.001 0.000 1.106 -3 M CB -0.723 31.877 32.600 -0.000 0.000 1.275 -3 M HN 1.473 nan 8.290 nan 0.000 0.425 -2 A N 0.581 123.402 122.820 0.001 0.000 2.260 -2 A HA 0.620 4.940 4.320 -0.000 0.000 0.308 -2 A C -0.771 176.816 177.584 0.005 0.000 1.254 -2 A CA -0.583 51.454 52.037 0.000 0.000 0.874 -2 A CB -0.191 18.811 19.000 0.003 0.000 1.153 -2 A HN 0.498 nan 8.150 nan 0.000 0.527 -1 I N 1.981 122.550 120.570 -0.001 0.000 2.406 -1 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 -1 I C 0.802 176.919 176.117 0.000 0.000 0.999 -1 I CA -0.486 60.818 61.300 0.005 0.000 1.124 -1 I CB 2.037 40.037 38.000 0.000 0.000 1.289 -1 I HN 0.644 nan 8.210 nan 0.000 0.441 0 S N 4.397 120.115 115.700 0.029 0.000 2.558 0 S HA -0.027 4.443 4.470 -0.000 0.000 0.293 0 S C 1.337 175.913 174.600 -0.039 0.000 1.292 0 S CA -0.195 58.025 58.200 0.033 0.000 1.063 0 S CB 0.236 63.527 63.200 0.151 0.000 0.831 0 S HN 0.611 nan 8.310 nan 0.000 0.499 1 N N 3.768 122.361 118.700 -0.179 0.000 2.247 1 N HA -0.148 4.592 4.740 -0.000 0.000 0.189 1 N C 1.109 176.469 175.510 -0.250 0.000 1.009 1 N CA 1.546 54.422 53.050 -0.289 0.000 0.872 1 N CB -0.340 37.849 38.487 -0.498 0.000 0.980 1 N HN 0.816 nan 8.380 nan 0.000 0.436 2 W N 0.567 121.856 121.300 -0.020 0.000 2.425 2 W HA -0.030 4.630 4.660 -0.000 0.000 0.277 2 W C 2.094 178.591 176.519 -0.036 0.000 1.231 2 W CA -0.044 57.284 57.345 -0.028 0.000 1.248 2 W CB -0.411 29.057 29.460 0.012 0.000 1.117 2 W HN -0.167 nan 8.180 nan 0.000 0.568 3 V N 1.128 121.142 119.914 0.167 0.000 2.332 3 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 3 V C 2.076 178.187 176.094 0.027 0.000 1.055 3 V CA 2.033 64.381 62.300 0.079 0.000 1.038 3 V CB -0.844 31.008 31.823 0.049 0.000 0.651 3 V HN 0.264 nan 8.190 nan 0.000 0.450 4 N N 0.082 118.777 118.700 -0.007 0.000 2.171 4 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 4 N C 1.906 177.386 175.510 -0.049 0.000 1.021 4 N CA 1.368 54.395 53.050 -0.039 0.000 0.854 4 N CB -0.435 38.013 38.487 -0.065 0.000 0.994 4 N HN 0.344 nan 8.380 nan 0.000 0.426 5 V N 2.802 122.689 119.914 -0.046 0.000 2.236 5 V HA -0.297 3.823 4.120 -0.000 0.000 0.255 5 V C 2.391 178.437 176.094 -0.080 0.000 1.068 5 V CA 1.705 63.980 62.300 -0.041 0.000 1.044 5 V CB -0.651 31.229 31.823 0.095 0.000 0.653 5 V HN 0.251 nan 8.190 nan 0.000 0.448 6 I N -0.091 120.462 120.570 -0.029 0.000 2.151 6 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 6 I C 2.718 178.787 176.117 -0.081 0.000 1.080 6 I CA 2.114 63.373 61.300 -0.068 0.000 1.339 6 I CB -0.557 37.432 38.000 -0.019 0.000 1.039 6 I HN 0.393 nan 8.210 nan 0.000 0.409 7 S N 0.327 115.995 115.700 -0.054 0.000 2.382 7 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 7 S C 1.677 176.237 174.600 -0.066 0.000 1.027 7 S CA 1.780 59.950 58.200 -0.050 0.000 0.991 7 S CB -0.287 62.892 63.200 -0.035 0.000 0.823 7 S HN 0.367 nan 8.310 nan 0.000 0.469 8 D N 1.346 121.696 120.400 -0.084 0.000 2.084 8 D HA -0.050 4.590 4.640 -0.000 0.000 0.194 8 D C 2.008 178.238 176.300 -0.117 0.000 0.990 8 D CA 1.101 55.045 54.000 -0.094 0.000 0.826 8 D CB -0.601 40.135 40.800 -0.106 0.000 0.971 8 D HN 0.372 nan 8.370 nan 0.000 0.453 9 L N 0.669 121.781 121.223 -0.185 0.000 2.043 9 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 9 L C 2.454 179.255 176.870 -0.115 0.000 1.075 9 L CA 1.299 56.010 54.840 -0.214 0.000 0.752 9 L CB -0.390 41.464 42.059 -0.342 0.000 0.891 9 L HN 0.046 nan 8.230 nan 0.000 0.432 10 K N 0.590 120.933 120.400 -0.094 0.000 2.148 10 K HA -0.226 4.094 4.320 -0.000 0.000 0.204 10 K C 2.200 178.776 176.600 -0.041 0.000 1.050 10 K CA 1.374 57.627 56.287 -0.058 0.000 0.942 10 K CB 0.097 32.567 32.500 -0.050 0.000 0.724 10 K HN 0.198 nan 8.250 nan 0.000 0.446 11 K N 0.681 121.054 120.400 -0.044 0.000 2.098 11 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 11 K C 2.048 178.634 176.600 -0.023 0.000 1.051 11 K CA 0.702 56.970 56.287 -0.031 0.000 0.957 11 K CB -0.028 32.452 32.500 -0.033 0.000 0.738 11 K HN 0.059 nan 8.250 nan 0.000 0.447 12 I N 1.957 122.511 120.570 -0.027 0.000 2.118 12 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 12 I C 2.688 178.807 176.117 0.002 0.000 1.070 12 I CA 1.736 63.032 61.300 -0.007 0.000 1.327 12 I CB -0.465 37.534 38.000 -0.002 0.000 1.034 12 I HN 0.431 nan 8.210 nan 0.000 0.405 13 E N 1.191 121.390 120.200 -0.002 0.000 2.086 13 E HA -0.336 4.014 4.350 -0.000 0.000 0.200 13 E C 1.671 178.269 176.600 -0.002 0.000 1.012 13 E CA 2.427 58.830 56.400 0.006 0.000 0.812 13 E CB -0.153 29.546 29.700 -0.003 0.000 0.743 13 E HN 0.471 nan 8.360 nan 0.000 0.453 14 D N 0.085 120.479 120.400 -0.010 0.000 2.092 14 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 14 D C 2.125 178.417 176.300 -0.012 0.000 0.994 14 D CA 1.354 55.347 54.000 -0.012 0.000 0.828 14 D CB -0.109 40.683 40.800 -0.013 0.000 0.963 14 D HN 0.193 nan 8.370 nan 0.000 0.450 15 L N 0.575 121.792 121.223 -0.009 0.000 2.141 15 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 15 L C 2.260 179.121 176.870 -0.014 0.000 1.094 15 L CA 0.609 55.444 54.840 -0.009 0.000 0.763 15 L CB -0.481 41.577 42.059 -0.002 0.000 0.908 15 L HN 0.259 nan 8.230 nan 0.000 0.437 16 I N -3.902 116.661 120.570 -0.011 0.000 3.428 16 I HA -0.080 4.090 4.170 -0.000 0.000 0.286 16 I C 2.177 178.268 176.117 -0.044 0.000 1.287 16 I CA 0.296 61.584 61.300 -0.020 0.000 1.396 16 I CB -0.193 37.807 38.000 0.001 0.000 1.062 16 I HN 0.159 nan 8.210 nan 0.000 0.471 17 Q N 2.358 122.135 119.800 -0.038 0.000 2.082 17 Q HA -0.219 4.121 4.340 -0.000 0.000 0.211 17 Q C 2.558 178.503 176.000 -0.091 0.000 1.002 17 Q CA 2.736 58.510 55.803 -0.048 0.000 0.868 17 Q CB -0.773 27.946 28.738 -0.032 0.000 0.931 17 Q HN 0.809 nan 8.270 nan 0.000 0.414 18 S N -1.023 114.615 115.700 -0.103 0.000 2.453 18 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 18 S C 1.352 175.754 174.600 -0.329 0.000 1.005 18 S CA 0.215 58.324 58.200 -0.151 0.000 0.949 18 S CB -0.057 63.089 63.200 -0.091 0.000 0.774 18 S HN 0.183 nan 8.310 nan 0.000 0.510 19 M N 1.499 120.929 119.600 -0.284 0.000 2.154 19 M HA 0.274 4.754 4.480 -0.000 0.000 0.251 19 M C 0.265 176.266 176.300 -0.500 0.000 1.200 19 M CA -0.177 54.906 55.300 -0.363 0.000 0.967 19 M CB 0.260 32.796 32.600 -0.107 0.000 1.362 19 M HN 0.208 nan 8.290 nan 0.000 0.522 20 H N 1.174 120.245 119.070 0.002 0.000 2.471 20 H HA 0.322 4.878 4.556 -0.000 0.000 0.234 20 H C -0.967 174.359 175.328 -0.004 0.000 1.388 20 H CA -0.305 55.743 56.048 -0.000 0.000 1.198 20 H CB 0.018 29.779 29.762 -0.002 0.000 1.714 20 H HN 0.316 nan 8.280 nan 0.000 0.536 21 I N 3.004 123.604 120.570 0.050 0.000 2.308 21 I HA -0.017 4.153 4.170 -0.000 0.000 0.293 21 I C 1.051 177.179 176.117 0.018 0.000 1.078 21 I CA -0.075 61.243 61.300 0.030 0.000 1.292 21 I CB 0.585 38.591 38.000 0.009 0.000 1.423 21 I HN 0.403 nan 8.210 nan 0.000 0.493 22 D N 4.136 124.545 120.400 0.014 0.000 2.368 22 D HA 0.100 4.740 4.640 -0.000 0.000 0.218 22 D C 0.586 176.868 176.300 -0.030 0.000 1.112 22 D CA -0.328 53.672 54.000 0.001 0.000 0.834 22 D CB 0.474 41.280 40.800 0.011 0.000 0.953 22 D HN 0.407 nan 8.370 nan 0.000 0.505 23 A N 1.028 123.818 122.820 -0.050 0.000 2.531 23 A HA 0.422 4.742 4.320 -0.000 0.000 0.236 23 A C 0.784 178.297 177.584 -0.118 0.000 1.062 23 A CA 0.180 52.161 52.037 -0.094 0.000 0.760 23 A CB -0.066 18.861 19.000 -0.121 0.000 0.995 23 A HN 0.371 nan 8.150 nan 0.000 0.501 24 T N 0.847 115.312 114.554 -0.147 0.000 2.867 24 T HA 0.682 5.032 4.350 -0.000 0.000 0.282 24 T C -0.345 174.173 174.700 -0.303 0.000 1.000 24 T CA -0.596 61.402 62.100 -0.170 0.000 1.042 24 T CB 0.607 69.402 68.868 -0.121 0.000 0.973 24 T HN 0.461 nan 8.240 nan 0.000 0.465 25 L N 1.930 122.961 121.223 -0.321 0.000 2.370 25 L HA 0.451 4.791 4.340 -0.000 0.000 0.266 25 L C -0.867 175.822 176.870 -0.301 0.000 1.002 25 L CA -1.551 52.999 54.840 -0.482 0.000 0.818 25 L CB 1.877 43.446 42.059 -0.816 0.000 1.325 25 L HN 0.654 nan 8.230 nan 0.000 0.418 26 Y N 0.798 121.020 120.300 -0.131 0.000 2.605 26 Y HA 0.165 4.715 4.550 -0.000 0.000 0.336 26 Y C 0.423 176.275 175.900 -0.079 0.000 1.111 26 Y CA -0.055 57.994 58.100 -0.085 0.000 1.422 26 Y CB 0.137 38.535 38.460 -0.102 0.000 1.193 26 Y HN 0.326 nan 8.280 nan 0.000 0.526 27 T N 3.722 118.326 114.554 0.084 0.000 2.864 27 T HA 0.191 4.541 4.350 -0.000 0.000 0.299 27 T C -0.644 174.022 174.700 -0.057 0.000 1.011 27 T CA -0.858 61.223 62.100 -0.033 0.000 0.975 27 T CB 0.687 69.658 68.868 0.172 0.000 0.962 27 T HN 0.370 nan 8.240 nan 0.000 0.448 28 E N 1.830 121.916 120.200 -0.189 0.000 2.105 28 E HA 0.354 4.704 4.350 -0.000 0.000 0.285 28 E C 0.438 177.156 176.600 0.196 0.000 1.055 28 E CA -0.137 56.281 56.400 0.030 0.000 0.843 28 E CB 0.511 30.242 29.700 0.051 0.000 1.067 28 E HN 0.394 nan 8.360 nan 0.000 0.398 29 S N 3.432 119.227 115.700 0.159 0.000 2.535 29 S HA 0.053 4.523 4.470 -0.000 0.000 0.214 29 S C -0.280 174.412 174.600 0.153 0.000 0.980 29 S CA 0.048 58.363 58.200 0.191 0.000 0.907 29 S CB 0.161 63.453 63.200 0.155 0.000 0.790 29 S HN 0.564 nan 8.310 nan 0.000 0.510 30 D N 1.320 121.789 120.400 0.114 0.000 2.586 30 D HA 0.189 4.829 4.640 -0.000 0.000 0.254 30 D C -0.839 175.499 176.300 0.064 0.000 1.248 30 D CA -0.233 53.806 54.000 0.065 0.000 0.843 30 D CB 0.584 41.406 40.800 0.036 0.000 1.332 30 D HN -0.162 nan 8.370 nan 0.000 0.523 31 V N 3.682 123.644 119.914 0.080 0.000 2.529 31 V HA 0.036 4.156 4.120 -0.000 0.000 0.292 31 V C 0.903 177.033 176.094 0.060 0.000 1.028 31 V CA -0.101 62.254 62.300 0.091 0.000 1.074 31 V CB 0.537 32.424 31.823 0.107 0.000 0.958 31 V HN 0.505 nan 8.190 nan 0.000 0.481 32 H N 8.415 127.485 119.070 -0.001 0.000 2.929 32 H HA 0.123 4.679 4.556 -0.000 0.000 0.317 32 H C -1.735 173.568 175.328 -0.041 0.000 1.031 32 H CA -1.868 54.167 56.048 -0.021 0.000 1.466 32 H CB 1.705 31.458 29.762 -0.014 0.000 1.482 32 H HN 0.386 nan 8.280 nan 0.000 0.561 33 P HA -0.158 nan 4.420 nan 0.000 0.219 33 P C 1.259 178.620 177.300 0.102 0.000 1.146 33 P CA 1.794 64.917 63.100 0.039 0.000 0.808 33 P CB 0.214 31.891 31.700 -0.038 0.000 0.779 34 S N -3.125 112.747 115.700 0.286 0.000 2.593 34 S HA -0.004 4.466 4.470 -0.000 0.000 0.217 34 S C 1.315 175.899 174.600 -0.026 0.000 0.966 34 S CA 0.252 58.478 58.200 0.043 0.000 0.914 34 S CB -1.174 61.988 63.200 -0.063 0.000 0.776 34 S HN 0.109 nan 8.310 nan 0.000 0.523 35 c N 2.086 120.694 118.600 0.013 0.000 2.881 35 c HA 0.389 4.959 4.570 -0.000 0.000 0.290 35 c C 2.124 176.256 174.090 0.070 0.000 1.362 35 c CA -0.575 55.765 56.329 0.018 0.000 1.757 35 c CB -0.821 41.693 42.510 0.006 0.000 2.265 35 c HN 0.819 nan 8.230 nan 0.000 0.600 36 K N 0.545 120.981 120.400 0.060 0.000 2.217 36 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 36 K C 1.407 178.174 176.600 0.278 0.000 1.051 36 K CA 1.390 57.734 56.287 0.095 0.000 0.952 36 K CB -0.269 32.142 32.500 -0.148 0.000 0.736 36 K HN 0.285 nan 8.250 nan 0.000 0.453 37 V N 1.841 121.902 119.914 0.245 0.000 2.453 37 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 37 V C 2.117 178.319 176.094 0.180 0.000 1.048 37 V CA 2.092 64.567 62.300 0.291 0.000 1.049 37 V CB -0.551 31.407 31.823 0.225 0.000 0.672 37 V HN 0.457 nan 8.190 nan 0.000 0.457 38 T N 0.768 115.395 114.554 0.121 0.000 2.684 38 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 38 T C 2.081 176.832 174.700 0.086 0.000 1.036 38 T CA 1.822 63.969 62.100 0.078 0.000 1.148 38 T CB -0.415 68.479 68.868 0.043 0.000 0.863 38 T HN 0.565 nan 8.240 nan 0.000 0.436 39 A N 1.320 124.211 122.820 0.120 0.000 1.873 39 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 39 A C 2.252 179.973 177.584 0.228 0.000 1.186 39 A CA 1.857 53.982 52.037 0.147 0.000 0.616 39 A CB -0.717 18.399 19.000 0.193 0.000 0.823 39 A HN 0.396 nan 8.150 nan 0.000 0.442 40 M N 0.395 120.130 119.600 0.224 0.000 2.082 40 M HA -0.185 4.295 4.480 -0.000 0.000 0.258 40 M C 1.795 178.160 176.300 0.109 0.000 1.069 40 M CA 1.935 57.309 55.300 0.124 0.000 1.102 40 M CB -0.575 32.024 32.600 -0.001 0.000 1.336 40 M HN 0.383 nan 8.290 nan 0.000 0.404 41 K N -1.110 119.353 120.400 0.106 0.000 2.147 41 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 41 K C 2.042 178.684 176.600 0.070 0.000 1.049 41 K CA 1.538 57.877 56.287 0.086 0.000 0.936 41 K CB -0.476 32.068 32.500 0.074 0.000 0.722 41 K HN 0.459 nan 8.250 nan 0.000 0.446 42 c N 0.011 118.637 118.600 0.042 0.000 2.466 42 c HA -0.031 4.539 4.570 -0.000 0.000 0.278 42 c C 2.322 176.409 174.090 -0.005 0.000 1.288 42 c CA 0.161 56.486 56.329 -0.007 0.000 1.722 42 c CB -0.933 41.524 42.510 -0.088 0.000 2.017 42 c HN 0.334 nan 8.230 nan 0.000 0.488 43 F N 1.369 121.237 119.950 -0.136 0.000 2.126 43 F HA -0.114 4.413 4.527 0.000 0.000 0.299 43 F C 2.258 177.982 175.800 -0.127 0.000 1.096 43 F CA 1.514 59.298 58.000 -0.360 0.000 1.255 43 F CB -0.693 37.517 39.000 -1.317 0.000 0.997 43 F HN 0.136 nan 8.300 nan 0.000 0.479 44 L N -0.819 120.483 121.223 0.132 0.000 2.083 44 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 44 L C 2.358 179.359 176.870 0.217 0.000 1.083 44 L CA 0.979 55.974 54.840 0.257 0.000 0.752 44 L CB -0.739 41.446 42.059 0.209 0.000 0.899 44 L HN 0.168 nan 8.230 nan 0.000 0.433 45 L N -0.590 120.726 121.223 0.155 0.000 2.017 45 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 45 L C 2.647 179.592 176.870 0.125 0.000 1.073 45 L CA 1.188 56.101 54.840 0.122 0.000 0.745 45 L CB -0.469 41.643 42.059 0.088 0.000 0.894 45 L HN 0.241 nan 8.230 nan 0.000 0.432 46 E N -0.229 120.060 120.200 0.148 0.000 2.338 46 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 46 E C 2.043 178.655 176.600 0.019 0.000 1.007 46 E CA 0.696 57.105 56.400 0.016 0.000 0.849 46 E CB -0.032 29.587 29.700 -0.134 0.000 0.774 46 E HN 0.289 nan 8.360 nan 0.000 0.506 47 L N 1.084 122.469 121.223 0.270 0.000 2.217 47 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 47 L C 2.018 178.989 176.870 0.169 0.000 1.107 47 L CA 1.492 56.540 54.840 0.346 0.000 0.783 47 L CB -0.189 42.193 42.059 0.538 0.000 0.919 47 L HN -0.001 nan 8.230 nan 0.000 0.442 48 Q N -1.416 118.462 119.800 0.130 0.000 2.170 48 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 48 Q C 2.147 178.179 176.000 0.054 0.000 0.976 48 Q CA 1.567 57.423 55.803 0.089 0.000 0.858 48 Q CB -0.158 28.630 28.738 0.083 0.000 0.907 48 Q HN 0.438 nan 8.270 nan 0.000 0.433 49 V N 1.134 121.056 119.914 0.013 0.000 2.295 49 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 49 V C 2.131 178.212 176.094 -0.022 0.000 1.049 49 V CA 1.610 63.894 62.300 -0.027 0.000 1.024 49 V CB -0.502 31.264 31.823 -0.094 0.000 0.648 49 V HN 0.387 nan 8.190 nan 0.000 0.447 50 I N 0.224 120.781 120.570 -0.021 0.000 2.194 50 I HA -0.300 3.870 4.170 -0.000 0.000 0.246 50 I C 2.722 178.863 176.117 0.040 0.000 1.093 50 I CA 2.036 63.340 61.300 0.008 0.000 1.355 50 I CB -0.447 37.580 38.000 0.046 0.000 1.046 50 I HN 0.398 nan 8.210 nan 0.000 0.413 51 S N 0.938 116.678 115.700 0.066 0.000 2.355 51 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 51 S C 2.061 176.711 174.600 0.083 0.000 1.031 51 S CA 1.019 59.277 58.200 0.096 0.000 0.993 51 S CB -0.285 62.996 63.200 0.135 0.000 0.859 51 S HN 0.295 nan 8.310 nan 0.000 0.453 52 L N 1.344 122.605 121.223 0.063 0.000 1.971 52 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 52 L C 2.746 179.629 176.870 0.023 0.000 1.072 52 L CA 2.006 56.869 54.840 0.038 0.000 0.758 52 L CB -0.609 41.465 42.059 0.024 0.000 0.889 52 L HN 0.403 nan 8.230 nan 0.000 0.433 53 E N -0.577 119.631 120.200 0.013 0.000 2.268 53 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 53 E C 2.224 178.836 176.600 0.020 0.000 0.995 53 E CA 1.302 57.707 56.400 0.008 0.000 0.836 53 E CB -0.055 29.642 29.700 -0.005 0.000 0.763 53 E HN 0.576 nan 8.360 nan 0.000 0.491 54 S N -0.199 115.518 115.700 0.028 0.000 2.458 54 S HA 0.060 4.530 4.470 -0.000 0.000 0.223 54 S C 1.780 176.398 174.600 0.030 0.000 1.019 54 S CA 0.490 58.709 58.200 0.032 0.000 0.937 54 S CB -0.010 63.212 63.200 0.036 0.000 0.788 54 S HN 0.290 nan 8.310 nan 0.000 0.511 55 G N 1.455 110.271 108.800 0.027 0.000 2.341 55 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.292 55 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.292 55 G C -0.358 174.549 174.900 0.013 0.000 1.021 55 G CA 0.641 45.748 45.100 0.011 0.000 0.905 55 G HN 0.804 nan 8.290 nan 0.000 0.508 56 D N -1.310 119.109 120.400 0.031 0.000 2.375 56 D HA 0.741 5.381 4.640 -0.000 0.000 0.247 56 D C 1.230 177.564 176.300 0.057 0.000 1.061 56 D CA 0.286 54.306 54.000 0.034 0.000 0.834 56 D CB 1.082 41.903 40.800 0.035 0.000 1.247 56 D HN 0.248 nan 8.370 nan 0.000 0.489 57 A N 2.585 125.431 122.820 0.042 0.000 1.873 57 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 57 A C 2.138 179.780 177.584 0.096 0.000 1.186 57 A CA 1.465 53.539 52.037 0.062 0.000 0.616 57 A CB -0.781 18.239 19.000 0.033 0.000 0.823 57 A HN 0.547 nan 8.150 nan 0.000 0.442 58 S N -0.424 115.311 115.700 0.058 0.000 2.359 58 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 58 S C 1.856 176.484 174.600 0.048 0.000 1.039 58 S CA 1.702 59.929 58.200 0.045 0.000 1.042 58 S CB -0.484 62.731 63.200 0.025 0.000 0.915 58 S HN 0.495 nan 8.310 nan 0.000 0.439 59 I N 0.291 120.895 120.570 0.057 0.000 2.226 59 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 59 I C 2.318 178.475 176.117 0.065 0.000 1.100 59 I CA 1.715 63.045 61.300 0.050 0.000 1.374 59 I CB -0.418 37.614 38.000 0.054 0.000 1.057 59 I HN 0.434 nan 8.210 nan 0.000 0.413 60 H N 1.121 120.199 119.070 0.014 0.000 2.319 60 H HA -0.214 4.342 4.556 -0.000 0.000 0.299 60 H C 1.782 177.118 175.328 0.013 0.000 1.092 60 H CA 2.156 58.214 56.048 0.017 0.000 1.302 60 H CB -0.072 29.698 29.762 0.014 0.000 1.373 60 H HN 0.214 nan 8.280 nan 0.000 0.497 61 D N -0.643 119.757 120.400 -0.000 0.000 2.144 61 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 61 D C 2.060 178.304 176.300 -0.093 0.000 0.984 61 D CA 1.769 55.736 54.000 -0.054 0.000 0.834 61 D CB -0.471 40.346 40.800 0.029 0.000 0.955 61 D HN 0.479 nan 8.370 nan 0.000 0.465 62 T N 0.140 114.658 114.554 -0.060 0.000 2.812 62 T HA -0.054 4.296 4.350 -0.000 0.000 0.264 62 T C 2.268 176.925 174.700 -0.072 0.000 1.042 62 T CA 0.531 62.597 62.100 -0.056 0.000 1.140 62 T CB -0.277 68.570 68.868 -0.034 0.000 0.870 62 T HN -0.031 nan 8.240 nan 0.000 0.445 63 V N 1.607 121.475 119.914 -0.076 0.000 2.343 63 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 63 V C 2.577 178.618 176.094 -0.089 0.000 1.051 63 V CA 1.850 64.118 62.300 -0.054 0.000 1.036 63 V CB -0.546 31.262 31.823 -0.024 0.000 0.654 63 V HN 0.559 nan 8.190 nan 0.000 0.451 64 E N 0.473 120.557 120.200 -0.194 0.000 2.077 64 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 64 E C 2.060 178.598 176.600 -0.103 0.000 0.989 64 E CA 1.695 57.990 56.400 -0.175 0.000 0.800 64 E CB -0.169 29.362 29.700 -0.282 0.000 0.746 64 E HN 0.644 nan 8.360 nan 0.000 0.452 65 N N 0.642 119.284 118.700 -0.097 0.000 2.084 65 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 65 N C 2.023 177.487 175.510 -0.077 0.000 1.030 65 N CA 1.253 54.257 53.050 -0.077 0.000 0.849 65 N CB -0.285 38.161 38.487 -0.069 0.000 1.012 65 N HN 0.279 nan 8.380 nan 0.000 0.423 66 L N -0.061 121.119 121.223 -0.070 0.000 2.056 66 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 66 L C 1.963 178.809 176.870 -0.039 0.000 1.078 66 L CA 1.136 55.936 54.840 -0.066 0.000 0.749 66 L CB -0.264 41.754 42.059 -0.069 0.000 0.901 66 L HN 0.249 nan 8.230 nan 0.000 0.433 67 I N -0.007 120.559 120.570 -0.006 0.000 2.226 67 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 67 I C 2.436 178.536 176.117 -0.029 0.000 1.100 67 I CA 1.533 62.845 61.300 0.020 0.000 1.374 67 I CB -0.266 37.757 38.000 0.039 0.000 1.057 67 I HN 0.265 nan 8.210 nan 0.000 0.413 68 I N -0.038 120.501 120.570 -0.052 0.000 2.179 68 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 68 I C 2.426 178.475 176.117 -0.113 0.000 1.088 68 I CA 1.134 62.393 61.300 -0.068 0.000 1.357 68 I CB -0.261 37.702 38.000 -0.063 0.000 1.051 68 I HN 0.200 nan 8.210 nan 0.000 0.409 69 L N 0.775 121.911 121.223 -0.144 0.000 2.012 69 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 69 L C 2.709 179.355 176.870 -0.373 0.000 1.073 69 L CA 2.326 57.026 54.840 -0.234 0.000 0.748 69 L CB -1.557 40.368 42.059 -0.224 0.000 0.891 69 L HN 0.236 nan 8.230 nan 0.000 0.431 70 A N -0.778 121.840 122.820 -0.336 0.000 1.930 70 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 70 A C 2.077 179.526 177.584 -0.226 0.000 1.175 70 A CA 1.595 53.375 52.037 -0.428 0.000 0.627 70 A CB -0.535 18.452 19.000 -0.022 0.000 0.815 70 A HN 0.485 nan 8.150 nan 0.000 0.443 71 N N 0.301 118.933 118.700 -0.113 0.000 2.166 71 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 71 N C 1.596 177.058 175.510 -0.080 0.000 1.019 71 N CA 1.503 54.521 53.050 -0.053 0.000 0.856 71 N CB -0.620 37.853 38.487 -0.025 0.000 0.993 71 N HN 0.662 nan 8.380 nan 0.000 0.426 72 N N 0.405 119.023 118.700 -0.137 0.000 2.120 72 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 72 N C 1.426 176.850 175.510 -0.143 0.000 1.024 72 N CA 1.389 54.361 53.050 -0.129 0.000 0.852 72 N CB -0.133 38.264 38.487 -0.149 0.000 1.003 72 N HN -0.003 nan 8.380 nan 0.000 0.424 73 S N -0.231 115.304 115.700 -0.275 0.000 2.387 73 S HA 0.086 4.556 4.470 -0.000 0.000 0.226 73 S C 1.824 176.459 174.600 0.058 0.000 1.026 73 S CA 0.409 58.472 58.200 -0.229 0.000 0.972 73 S CB -0.157 62.577 63.200 -0.776 0.000 0.814 73 S HN 0.310 nan 8.310 nan 0.000 0.477 74 L N 1.319 122.589 121.223 0.080 0.000 2.201 74 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 74 L C 2.203 179.154 176.870 0.135 0.000 1.105 74 L CA 0.645 55.603 54.840 0.196 0.000 0.775 74 L CB -0.508 41.644 42.059 0.156 0.000 0.913 74 L HN 0.251 nan 8.230 nan 0.000 0.440 75 S N -0.631 115.108 115.700 0.066 0.000 2.442 75 S HA -0.074 4.396 4.470 -0.000 0.000 0.236 75 S C 1.140 175.777 174.600 0.062 0.000 1.007 75 S CA 0.464 58.693 58.200 0.049 0.000 0.965 75 S CB -0.086 63.123 63.200 0.015 0.000 0.773 75 S HN 0.383 nan 8.310 nan 0.000 0.504 81 T N 0.955 115.523 114.554 0.022 0.000 2.922 81 T HA 0.836 5.186 4.350 -0.000 0.000 0.285 81 T C -0.505 174.198 174.700 0.005 0.000 1.005 81 T CA -0.691 61.419 62.100 0.017 0.000 1.061 81 T CB 2.226 71.100 68.868 0.010 0.000 1.007 81 T HN 0.784 nan 8.240 nan 0.000 0.502 82 E N 0.381 120.582 120.200 0.001 0.000 2.288 82 E HA 0.601 4.951 4.350 -0.000 0.000 0.268 82 E C -1.062 175.523 176.600 -0.026 0.000 0.885 82 E CA -1.004 55.386 56.400 -0.015 0.000 0.767 82 E CB 2.243 31.941 29.700 -0.002 0.000 1.220 82 E HN 0.634 nan 8.360 nan 0.000 0.427 83 S N 0.330 116.001 115.700 -0.048 0.000 2.546 83 S HA 0.573 5.043 4.470 -0.000 0.000 0.274 83 S C 0.342 174.902 174.600 -0.066 0.000 1.121 83 S CA 0.275 58.447 58.200 -0.047 0.000 0.887 83 S CB 1.437 64.613 63.200 -0.041 0.000 1.094 83 S HN 0.913 nan 8.310 nan 0.000 0.474 84 G N 1.791 110.559 108.800 -0.052 0.000 2.179 84 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 84 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 84 G C 0.327 175.191 174.900 -0.059 0.000 1.010 84 G CA 0.193 45.260 45.100 -0.055 0.000 0.736 84 G HN 1.093 nan 8.290 nan 0.000 0.513 85 c N 1.219 119.789 118.600 -0.051 0.000 2.452 85 c HA 0.536 5.106 4.570 -0.000 0.000 0.379 85 c C 1.123 175.192 174.090 -0.035 0.000 1.275 85 c CA -1.194 55.110 56.329 -0.041 0.000 2.056 85 c CB 0.846 43.339 42.510 -0.028 0.000 2.506 85 c HN 0.506 nan 8.230 nan 0.000 0.560 86 K N 2.324 122.704 120.400 -0.033 0.000 2.469 86 K HA 0.072 4.392 4.320 -0.000 0.000 0.274 86 K C 0.444 177.008 176.600 -0.059 0.000 0.983 86 K CA 0.285 56.545 56.287 -0.044 0.000 0.974 86 K CB 0.534 33.009 32.500 -0.043 0.000 0.913 86 K HN 0.673 nan 8.250 nan 0.000 0.493 87 E N 0.842 120.995 120.200 -0.079 0.000 2.392 87 E HA -0.042 4.308 4.350 -0.000 0.000 0.259 87 E C 1.083 177.584 176.600 -0.165 0.000 1.108 87 E CA -0.258 56.079 56.400 -0.105 0.000 0.916 87 E CB 0.668 30.301 29.700 -0.110 0.000 0.989 87 E HN 0.632 nan 8.360 nan 0.000 0.432 88 c N 1.535 120.020 118.600 -0.192 0.000 2.403 88 c HA -0.150 4.420 4.570 -0.000 0.000 0.277 88 c C 1.928 175.642 174.090 -0.627 0.000 1.248 88 c CA 0.756 56.914 56.329 -0.285 0.000 1.762 88 c CB -0.842 41.538 42.510 -0.216 0.000 2.014 88 c HN 0.758 nan 8.230 nan 0.000 0.486 89 E N 0.395 120.174 120.200 -0.701 0.000 2.511 89 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 89 E C 1.758 178.064 176.600 -0.491 0.000 1.066 89 E CA 0.297 56.092 56.400 -1.009 0.000 0.871 89 E CB -0.259 29.123 29.700 -0.530 0.000 0.863 89 E HN 0.647 nan 8.360 nan 0.000 0.520 90 E N -0.192 119.824 120.200 -0.307 0.000 2.447 90 E HA 0.078 4.428 4.350 -0.000 0.000 0.195 90 E C 0.126 176.678 176.600 -0.079 0.000 1.028 90 E CA -0.081 56.235 56.400 -0.140 0.000 0.876 90 E CB 0.378 30.017 29.700 -0.100 0.000 0.885 90 E HN 0.232 nan 8.360 nan 0.000 0.500 91 L N 1.835 123.000 121.223 -0.096 0.000 2.436 91 L HA 0.118 4.458 4.340 -0.000 0.000 0.265 91 L C 0.766 177.706 176.870 0.117 0.000 1.168 91 L CA -0.178 54.668 54.840 0.010 0.000 0.815 91 L CB 0.493 42.555 42.059 0.005 0.000 1.109 91 L HN 0.072 nan 8.230 nan 0.000 0.462 92 E N 1.686 121.940 120.200 0.090 0.000 2.442 92 E HA -0.030 4.320 4.350 -0.000 0.000 0.262 92 E C -0.641 176.030 176.600 0.118 0.000 1.004 92 E CA 0.039 56.496 56.400 0.094 0.000 0.928 92 E CB 0.569 30.311 29.700 0.069 0.000 0.937 92 E HN 0.445 nan 8.360 nan 0.000 0.446 93 E N 3.381 123.629 120.200 0.080 0.000 2.227 93 E HA 0.246 4.596 4.350 -0.000 0.000 0.282 93 E C -0.631 175.969 176.600 0.001 0.000 1.015 93 E CA -0.242 56.155 56.400 -0.005 0.000 0.823 93 E CB 1.347 30.996 29.700 -0.085 0.000 1.081 93 E HN 0.282 nan 8.360 nan 0.000 0.396 94 K N 1.800 122.204 120.400 0.008 0.000 2.444 94 K HA 0.253 4.573 4.320 -0.000 0.000 0.252 94 K C -0.459 176.161 176.600 0.034 0.000 0.993 94 K CA -1.108 55.209 56.287 0.049 0.000 0.847 94 K CB 1.380 33.949 32.500 0.115 0.000 1.340 94 K HN 0.500 nan 8.250 nan 0.000 0.446 95 N N 0.121 118.851 118.700 0.049 0.000 2.354 95 N HA 0.014 4.754 4.740 -0.000 0.000 0.246 95 N C 0.833 176.396 175.510 0.088 0.000 1.285 95 N CA -0.271 52.801 53.050 0.037 0.000 0.925 95 N CB 0.333 38.840 38.487 0.033 0.000 1.174 95 N HN 0.374 nan 8.380 nan 0.000 0.478 96 I N -0.481 120.130 120.570 0.067 0.000 2.361 96 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 96 I C 2.112 178.341 176.117 0.187 0.000 1.133 96 I CA 1.228 62.603 61.300 0.126 0.000 1.413 96 I CB -1.304 36.737 38.000 0.068 0.000 1.073 96 I HN 0.719 nan 8.210 nan 0.000 0.424 97 K N 0.987 121.459 120.400 0.119 0.000 2.001 97 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 97 K C 2.014 178.681 176.600 0.112 0.000 1.048 97 K CA 1.488 57.833 56.287 0.096 0.000 0.932 97 K CB 0.045 32.581 32.500 0.059 0.000 0.715 97 K HN 0.311 nan 8.250 nan 0.000 0.437 98 E N -0.414 119.861 120.200 0.125 0.000 2.106 98 E HA -0.185 4.164 4.350 -0.000 0.000 0.192 98 E C 1.766 178.485 176.600 0.199 0.000 0.984 98 E CA 0.942 57.418 56.400 0.127 0.000 0.806 98 E CB -0.152 29.619 29.700 0.118 0.000 0.750 98 E HN 0.270 nan 8.360 nan 0.000 0.458 99 F N 1.297 121.315 119.950 0.113 0.000 2.126 99 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 99 F C 1.785 177.773 175.800 0.313 0.000 1.096 99 F CA 1.408 59.535 58.000 0.212 0.000 1.255 99 F CB 0.003 39.099 39.000 0.159 0.000 0.997 99 F HN -0.080 nan 8.300 nan 0.000 0.479 100 L N -0.485 120.881 121.223 0.239 0.000 2.131 100 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 100 L C 2.420 179.260 176.870 -0.051 0.000 1.087 100 L CA 0.966 55.870 54.840 0.106 0.000 0.767 100 L CB -0.733 41.409 42.059 0.139 0.000 0.917 100 L HN 0.154 nan 8.230 nan 0.000 0.441 101 Q N 0.255 120.010 119.800 -0.075 0.000 2.084 101 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 101 Q C 2.250 177.941 176.000 -0.515 0.000 0.978 101 Q CA 2.173 57.818 55.803 -0.263 0.000 0.844 101 Q CB -0.168 28.460 28.738 -0.183 0.000 0.898 101 Q HN 0.324 nan 8.270 nan 0.000 0.426 102 S N -0.440 115.125 115.700 -0.225 0.000 2.423 102 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 102 S C 1.506 175.922 174.600 -0.306 0.000 1.014 102 S CA 0.793 58.938 58.200 -0.091 0.000 0.965 102 S CB -0.420 62.934 63.200 0.257 0.000 0.785 102 S HN 0.500 nan 8.310 nan 0.000 0.495 103 F N 1.694 121.222 119.950 -0.704 0.000 2.113 103 F HA -0.150 4.377 4.527 0.000 0.000 0.297 103 F C 2.243 177.654 175.800 -0.647 0.000 1.103 103 F CA 0.699 57.972 58.000 -1.212 0.000 1.248 103 F CB -0.088 38.426 39.000 -0.810 0.000 0.999 103 F HN -0.034 nan 8.300 nan 0.000 0.475 104 V N 0.425 120.222 119.914 -0.196 0.000 2.282 104 V HA -0.398 3.722 4.120 -0.000 0.000 0.249 104 V C 2.043 178.101 176.094 -0.060 0.000 1.057 104 V CA 2.509 64.715 62.300 -0.157 0.000 1.032 104 V CB -1.065 30.659 31.823 -0.165 0.000 0.645 104 V HN 0.456 nan 8.190 nan 0.000 0.447 105 H N -0.961 118.043 119.070 -0.110 0.000 2.319 105 H HA -0.215 4.341 4.556 -0.000 0.000 0.297 105 H C 2.363 177.619 175.328 -0.119 0.000 1.097 105 H CA 1.912 57.904 56.048 -0.092 0.000 1.285 105 H CB -0.007 29.722 29.762 -0.056 0.000 1.368 105 H HN 0.379 nan 8.280 nan 0.000 0.495 106 I N 0.541 121.068 120.570 -0.072 0.000 2.315 106 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 106 I C 1.955 178.035 176.117 -0.063 0.000 1.117 106 I CA 0.746 61.990 61.300 -0.094 0.000 1.404 106 I CB -0.004 37.856 38.000 -0.234 0.000 1.071 106 I HN 0.065 nan 8.210 nan 0.000 0.419 107 V N 0.833 120.668 119.914 -0.131 0.000 2.469 107 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 107 V C 2.372 178.368 176.094 -0.163 0.000 1.064 107 V CA 1.852 64.013 62.300 -0.232 0.000 1.066 107 V CB -0.752 31.009 31.823 -0.103 0.000 0.667 107 V HN 0.517 nan 8.190 nan 0.000 0.461 108 Q N -0.967 118.792 119.800 -0.069 0.000 2.152 108 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 108 Q C 2.247 178.194 176.000 -0.087 0.000 0.985 108 Q CA 1.828 57.602 55.803 -0.049 0.000 0.863 108 Q CB -0.221 28.506 28.738 -0.019 0.000 0.904 108 Q HN 0.584 nan 8.270 nan 0.000 0.422 109 M N -1.187 118.345 119.600 -0.114 0.000 2.374 109 M HA -0.113 4.366 4.480 -0.000 0.000 0.264 109 M C 1.073 177.174 176.300 -0.332 0.000 1.067 109 M CA 1.199 56.372 55.300 -0.212 0.000 1.103 109 M CB 0.122 32.568 32.600 -0.257 0.000 1.402 109 M HN 0.152 nan 8.290 nan 0.000 0.444 110 F N -0.908 118.799 119.950 -0.404 0.000 2.582 110 F HA 0.106 4.632 4.527 -0.000 0.000 0.290 110 F C 1.949 177.559 175.800 -0.315 0.000 1.115 110 F CA 0.397 58.093 58.000 -0.507 0.000 1.445 110 F CB -0.019 38.224 39.000 -1.261 0.000 1.126 110 F HN -0.041 nan 8.300 nan 0.000 0.574 111 I N 0.313 120.838 120.570 -0.076 0.000 3.001 111 I HA -0.221 3.949 4.170 -0.000 0.000 0.268 111 I C 1.648 177.847 176.117 0.136 0.000 1.267 111 I CA 0.967 62.339 61.300 0.120 0.000 1.472 111 I CB -0.108 37.955 38.000 0.105 0.000 1.089 111 I HN 0.064 nan 8.210 nan 0.000 0.468 112 N N -0.518 118.223 118.700 0.068 0.000 2.254 112 N HA 0.007 4.747 4.740 -0.000 0.000 0.190 112 N C 1.164 176.717 175.510 0.072 0.000 1.107 112 N CA 1.171 54.257 53.050 0.059 0.000 0.869 112 N CB 0.280 38.778 38.487 0.018 0.000 0.983 112 N HN 0.325 nan 8.380 nan 0.000 0.487 113 T N -3.486 111.127 114.554 0.098 0.000 2.955 113 T HA 0.258 4.608 4.350 -0.000 0.000 0.251 113 T C 0.668 175.479 174.700 0.185 0.000 1.002 113 T CA -0.132 62.030 62.100 0.103 0.000 0.970 113 T CB 0.128 69.022 68.868 0.043 0.000 1.091 113 T HN 0.120 nan 8.240 nan 0.000 0.495 114 S N 0.000 115.897 115.700 0.328 0.000 2.498 114 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 114 S CA 0.000 58.431 58.200 0.384 0.000 1.107 114 S CB 0.000 63.510 63.200 0.517 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517