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 3n1s_1_J DATA FIRST_RESID 1 DATA SEQUENCE MAEETIFSKI IRREIPSDIV YQDDLVTAFR DISPQAPTHI LIIPNILIPT DATA SEQUENCE VNDVSAEHEQ ALGRMITVAA KIAEQEGIAE DGYRLIMNTN RHGGQEVYHI DATA SEQUENCE HMHLLGGRPL GPMLAHKGL 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 0.000 176.298 176.300 -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 32.602 32.600 0.004 0.000 1.302 2 A N 1.306 124.123 122.820 -0.003 0.000 2.411 2 A HA 0.918 5.239 4.320 0.001 0.000 0.285 2 A C 0.031 177.616 177.584 0.001 0.000 1.129 2 A CA 0.073 52.112 52.037 0.002 0.000 0.736 2 A CB 1.170 20.173 19.000 0.004 0.000 1.186 2 A HN 0.876 nan 8.150 nan 0.000 0.445 3 E N 1.385 121.589 120.200 0.006 0.000 3.159 3 E HA -0.101 4.250 4.350 0.001 0.000 0.147 3 E C -0.313 176.306 176.600 0.031 0.000 0.703 3 E CA 1.045 57.453 56.400 0.013 0.000 2.934 3 E CB -1.081 28.626 29.700 0.012 0.000 1.688 3 E HN 0.740 nan 8.360 nan 0.000 0.782 4 E N 1.877 122.100 120.200 0.037 0.000 2.384 4 E HA 0.335 4.686 4.350 0.001 0.000 0.266 4 E C 0.041 176.674 176.600 0.055 0.000 1.012 4 E CA 0.755 57.193 56.400 0.064 0.000 0.901 4 E CB 0.945 30.681 29.700 0.061 0.000 0.967 4 E HN 0.396 nan 8.360 nan 0.000 0.435 5 T N -0.174 114.426 114.554 0.076 0.000 2.884 5 T HA 0.231 4.581 4.350 0.001 0.000 0.277 5 T C 1.217 175.922 174.700 0.009 0.000 0.976 5 T CA -0.749 61.351 62.100 -0.001 0.000 0.956 5 T CB 0.743 69.539 68.868 -0.120 0.000 1.113 5 T HN 0.537 nan 8.240 nan 0.000 0.554 6 I N -0.159 120.391 120.570 -0.033 0.000 2.530 6 I HA -0.079 4.091 4.170 0.001 0.000 0.257 6 I C 1.398 177.593 176.117 0.129 0.000 1.179 6 I CA 1.235 62.553 61.300 0.030 0.000 1.440 6 I CB -0.229 37.788 38.000 0.029 0.000 1.087 6 I HN 0.561 nan 8.210 nan 0.000 0.440 7 F N 0.619 120.501 119.950 -0.112 0.000 2.269 7 F HA -0.157 4.371 4.527 0.001 0.000 0.301 7 F C 2.750 178.425 175.800 -0.209 0.000 1.082 7 F CA 0.885 58.749 58.000 -0.227 0.000 1.360 7 F CB -1.451 37.370 39.000 -0.297 0.000 1.041 7 F HN 0.081 nan 8.300 nan 0.000 0.512 8 S N -0.039 115.731 115.700 0.115 0.000 2.368 8 S HA -0.189 4.281 4.470 0.001 0.000 0.225 8 S C 1.980 176.583 174.600 0.005 0.000 1.030 8 S CA 1.194 59.443 58.200 0.081 0.000 0.999 8 S CB -0.205 63.060 63.200 0.108 0.000 0.844 8 S HN 0.375 nan 8.310 nan 0.000 0.459 9 K N 0.607 121.000 120.400 -0.012 0.000 2.148 9 K HA 0.081 4.402 4.320 0.001 0.000 0.204 9 K C 1.902 178.437 176.600 -0.109 0.000 1.050 9 K CA 0.855 57.114 56.287 -0.045 0.000 0.942 9 K CB -0.231 32.248 32.500 -0.035 0.000 0.724 9 K HN 0.343 nan 8.250 nan 0.000 0.446 10 I N 0.887 121.345 120.570 -0.186 0.000 2.202 10 I HA -0.269 3.901 4.170 0.001 0.000 0.242 10 I C 2.175 178.107 176.117 -0.309 0.000 1.091 10 I CA 1.207 62.291 61.300 -0.361 0.000 1.368 10 I CB -0.212 37.335 38.000 -0.754 0.000 1.058 10 I HN 0.082 nan 8.210 nan 0.000 0.410 11 I N 0.465 120.893 120.570 -0.237 0.000 2.208 11 I HA -0.300 3.871 4.170 0.001 0.000 0.245 11 I C 2.242 178.314 176.117 -0.076 0.000 1.097 11 I CA 1.551 62.777 61.300 -0.122 0.000 1.363 11 I CB -0.339 37.640 38.000 -0.035 0.000 1.051 11 I HN 0.148 nan 8.210 nan 0.000 0.413 12 R N 0.731 121.194 120.500 -0.062 0.000 2.319 12 R HA 0.135 4.475 4.340 0.001 0.000 0.204 12 R C 0.053 176.321 176.300 -0.052 0.000 0.954 12 R CA -0.025 56.051 56.100 -0.040 0.000 1.066 12 R CB 0.051 30.340 30.300 -0.020 0.000 0.991 12 R HN 0.285 nan 8.270 nan 0.000 0.486 13 R N 0.095 120.547 120.500 -0.080 0.000 3.422 13 R HA -0.211 4.130 4.340 0.001 0.000 0.267 13 R C -0.073 176.190 176.300 -0.062 0.000 1.074 13 R CA 0.801 56.855 56.100 -0.078 0.000 0.718 13 R CB -1.687 28.576 30.300 -0.062 0.000 1.157 13 R HN 0.441 nan 8.270 nan 0.000 0.440 14 E N 0.226 120.388 120.200 -0.063 0.000 2.415 14 E HA 0.121 4.472 4.350 0.001 0.000 0.197 14 E C 0.961 177.531 176.600 -0.050 0.000 1.007 14 E CA 0.813 57.185 56.400 -0.047 0.000 0.890 14 E CB 0.341 30.019 29.700 -0.036 0.000 0.891 14 E HN 0.553 nan 8.360 nan 0.000 0.496 15 I N -2.425 118.104 120.570 -0.069 0.000 2.934 15 I HA 0.547 4.718 4.170 0.001 0.000 0.306 15 I C -2.843 173.223 176.117 -0.085 0.000 1.110 15 I CA -3.102 58.158 61.300 -0.066 0.000 1.019 15 I CB 1.792 39.755 38.000 -0.061 0.000 1.227 15 I HN -0.338 nan 8.210 nan 0.000 0.434 16 P HA 0.293 nan 4.420 nan 0.000 0.269 16 P C -0.902 176.340 177.300 -0.098 0.000 1.209 16 P CA 0.013 63.071 63.100 -0.070 0.000 0.776 16 P CB 0.804 32.477 31.700 -0.045 0.000 0.876 17 S N 0.002 115.643 115.700 -0.099 0.000 2.611 17 S HA 0.355 4.826 4.470 0.001 0.000 0.268 17 S C -1.614 172.958 174.600 -0.046 0.000 1.156 17 S CA -0.975 57.163 58.200 -0.103 0.000 0.817 17 S CB 1.135 64.183 63.200 -0.254 0.000 1.122 17 S HN 0.229 nan 8.310 nan 0.000 0.466 18 D N 1.544 121.948 120.400 0.006 0.000 2.499 18 D HA 0.385 5.025 4.640 0.001 0.000 0.225 18 D C -0.423 175.916 176.300 0.065 0.000 1.124 18 D CA -0.070 53.944 54.000 0.025 0.000 0.938 18 D CB 0.421 41.237 40.800 0.026 0.000 1.014 18 D HN 0.503 nan 8.370 nan 0.000 0.517 19 I N 1.718 122.312 120.570 0.040 0.000 2.452 19 I HA -0.067 4.104 4.170 0.001 0.000 0.287 19 I C 1.794 177.944 176.117 0.054 0.000 1.079 19 I CA -0.219 61.122 61.300 0.070 0.000 1.387 19 I CB 1.274 39.285 38.000 0.018 0.000 1.404 19 I HN 0.153 nan 8.210 nan 0.000 0.522 20 V N 4.370 124.332 119.914 0.080 0.000 3.644 20 V HA 0.230 4.350 4.120 0.001 0.000 0.267 20 V C -0.096 176.078 176.094 0.133 0.000 1.277 20 V CA 0.159 62.502 62.300 0.073 0.000 1.096 20 V CB -0.560 31.293 31.823 0.050 0.000 0.828 20 V HN 0.696 nan 8.190 nan 0.000 0.446 21 Y N 0.463 120.762 120.300 -0.003 0.000 2.480 21 Y HA 0.637 5.188 4.550 0.001 0.000 0.329 21 Y C -1.062 174.842 175.900 0.006 0.000 1.127 21 Y CA -0.652 57.444 58.100 -0.005 0.000 1.037 21 Y CB 1.697 40.147 38.460 -0.017 0.000 1.320 21 Y HN 0.250 nan 8.280 nan 0.000 0.446 22 Q N 4.724 124.217 119.800 -0.511 0.000 2.284 22 Q HA 0.411 4.752 4.340 0.001 0.000 0.269 22 Q C -2.002 173.749 176.000 -0.415 0.000 1.026 22 Q CA -0.646 55.000 55.803 -0.261 0.000 0.831 22 Q CB 1.962 30.631 28.738 -0.115 0.000 1.322 22 Q HN 0.819 nan 8.270 nan 0.000 0.419 23 D N 0.845 121.175 120.400 -0.117 0.000 2.846 23 D HA 0.254 4.894 4.640 0.001 0.000 0.273 23 D C -0.043 176.275 176.300 0.031 0.000 1.145 23 D CA -0.315 53.658 54.000 -0.045 0.000 1.091 23 D CB 0.352 41.186 40.800 0.056 0.000 1.364 23 D HN 0.364 nan 8.370 nan 0.000 0.613 24 D N -0.876 119.549 120.400 0.043 0.000 2.219 24 D HA -0.003 4.638 4.640 0.001 0.000 0.205 24 D C 1.739 178.080 176.300 0.069 0.000 0.970 24 D CA 0.954 54.981 54.000 0.046 0.000 0.851 24 D CB 0.193 41.017 40.800 0.040 0.000 0.943 24 D HN 0.318 nan 8.370 nan 0.000 0.488 25 L N -0.557 120.722 121.223 0.093 0.000 2.316 25 L HA 0.149 4.489 4.340 0.001 0.000 0.207 25 L C 0.511 177.449 176.870 0.115 0.000 1.070 25 L CA 0.245 55.145 54.840 0.100 0.000 0.820 25 L CB 0.620 42.736 42.059 0.095 0.000 0.992 25 L HN -0.224 nan 8.230 nan 0.000 0.466 26 V N -0.942 119.061 119.914 0.148 0.000 3.007 26 V HA 0.472 4.592 4.120 0.001 0.000 0.311 26 V C -0.720 175.491 176.094 0.195 0.000 1.120 26 V CA -0.502 61.892 62.300 0.156 0.000 0.980 26 V CB 2.314 34.215 31.823 0.130 0.000 1.033 26 V HN 0.012 nan 8.190 nan 0.000 0.429 27 T N 2.447 117.100 114.554 0.164 0.000 2.881 27 T HA 0.779 5.130 4.350 0.001 0.000 0.290 27 T C -0.563 174.238 174.700 0.168 0.000 1.000 27 T CA -0.355 61.854 62.100 0.181 0.000 0.978 27 T CB 1.736 70.684 68.868 0.134 0.000 0.997 27 T HN 1.025 nan 8.240 nan 0.000 0.443 28 A N 3.151 126.078 122.820 0.178 0.000 2.355 28 A HA 0.967 5.288 4.320 0.001 0.000 0.317 28 A C -1.042 176.594 177.584 0.086 0.000 1.094 28 A CA -0.821 51.225 52.037 0.015 0.000 0.764 28 A CB 0.570 19.569 19.000 -0.002 0.000 1.230 28 A HN 0.840 nan 8.150 nan 0.000 0.448 29 F N -0.493 119.379 119.950 -0.130 0.000 2.654 29 F HA 0.700 5.228 4.527 0.001 0.000 0.308 29 F C -0.243 175.470 175.800 -0.146 0.000 1.108 29 F CA -1.197 56.719 58.000 -0.140 0.000 0.957 29 F CB 1.189 40.075 39.000 -0.190 0.000 1.309 29 F HN 0.551 nan 8.300 nan 0.000 0.446 30 R N 1.657 122.182 120.500 0.041 0.000 2.590 30 R HA 0.084 4.424 4.340 0.001 0.000 0.274 30 R C -0.341 175.922 176.300 -0.061 0.000 1.061 30 R CA -0.391 55.686 56.100 -0.039 0.000 1.081 30 R CB 0.382 30.685 30.300 0.005 0.000 0.984 30 R HN 0.733 nan 8.270 nan 0.000 0.448 31 D N 2.190 122.470 120.400 -0.200 0.000 2.414 31 D HA -0.053 4.588 4.640 0.001 0.000 0.242 31 D C 0.951 177.183 176.300 -0.114 0.000 1.129 31 D CA 0.119 53.954 54.000 -0.276 0.000 0.885 31 D CB 0.985 41.317 40.800 -0.780 0.000 1.198 31 D HN 0.473 nan 8.370 nan 0.000 0.437 32 I N 2.042 122.590 120.570 -0.038 0.000 2.830 32 I HA -0.147 4.024 4.170 0.001 0.000 0.263 32 I C 0.823 176.937 176.117 -0.006 0.000 1.230 32 I CA 0.751 62.051 61.300 0.001 0.000 1.480 32 I CB 0.263 38.283 38.000 0.033 0.000 1.095 32 I HN 0.101 nan 8.210 nan 0.000 0.455 33 S N 2.171 117.855 115.700 -0.027 0.000 2.158 33 S HA 0.383 4.853 4.470 0.001 0.000 0.160 33 S C -2.466 172.151 174.600 0.028 0.000 1.693 33 S CA -1.445 56.762 58.200 0.012 0.000 1.251 33 S CB 0.350 63.573 63.200 0.039 0.000 1.153 33 S HN 0.048 nan 8.310 nan 0.000 0.439 34 P HA 0.158 nan 4.420 nan 0.000 0.267 34 P C -0.153 177.298 177.300 0.252 0.000 1.205 34 P CA 0.003 63.206 63.100 0.172 0.000 0.765 34 P CB 0.729 32.497 31.700 0.114 0.000 0.828 35 Q N 0.915 120.973 119.800 0.430 0.000 2.282 35 Q HA 0.373 4.713 4.340 0.001 0.000 0.206 35 Q C 0.396 176.422 176.000 0.044 0.000 0.878 35 Q CA 0.064 55.960 55.803 0.155 0.000 0.944 35 Q CB 0.726 29.515 28.738 0.085 0.000 1.100 35 Q HN 0.596 nan 8.270 nan 0.000 0.509 36 A N 0.024 122.878 122.820 0.056 0.000 2.594 36 A HA 0.481 4.802 4.320 0.001 0.000 0.291 36 A C -2.393 175.222 177.584 0.053 0.000 1.105 36 A CA -1.238 50.810 52.037 0.020 0.000 0.694 36 A CB 0.734 19.713 19.000 -0.035 0.000 1.291 36 A HN -0.188 nan 8.150 nan 0.000 0.410 37 P HA -0.063 nan 4.420 nan 0.000 0.216 37 P C 0.466 177.792 177.300 0.042 0.000 1.153 37 P CA 1.611 64.733 63.100 0.036 0.000 0.858 37 P CB 0.122 31.836 31.700 0.024 0.000 0.789 38 T N -0.304 114.273 114.554 0.038 0.000 2.758 38 T HA 0.273 4.624 4.350 0.001 0.000 0.285 38 T C -0.731 174.022 174.700 0.088 0.000 0.981 38 T CA -0.277 61.847 62.100 0.040 0.000 0.965 38 T CB 0.129 68.996 68.868 -0.001 0.000 0.927 38 T HN 0.113 nan 8.240 nan 0.000 0.448 39 H N 3.584 122.649 119.070 -0.009 0.000 3.177 39 H HA 0.546 5.103 4.556 0.001 0.000 0.314 39 H C -1.181 174.122 175.328 -0.041 0.000 1.059 39 H CA -0.669 55.381 56.048 0.004 0.000 1.515 39 H CB 0.391 30.173 29.762 0.034 0.000 1.672 39 H HN 0.483 nan 8.280 nan 0.000 0.514 40 I N 5.623 126.289 120.570 0.159 0.000 2.545 40 I HA 0.241 4.412 4.170 0.001 0.000 0.292 40 I C -0.709 175.301 176.117 -0.178 0.000 1.040 40 I CA -0.832 60.418 61.300 -0.082 0.000 1.068 40 I CB 2.372 40.313 38.000 -0.097 0.000 1.251 40 I HN 0.396 nan 8.210 nan 0.000 0.424 41 L N 6.624 127.531 121.223 -0.525 0.000 2.295 41 L HA 0.574 4.915 4.340 0.001 0.000 0.285 41 L C -0.737 175.742 176.870 -0.651 0.000 1.035 41 L CA -0.596 53.834 54.840 -0.685 0.000 0.806 41 L CB 1.440 42.785 42.059 -1.189 0.000 1.214 41 L HN 0.429 nan 8.230 nan 0.000 0.426 42 I N 5.084 125.446 120.570 -0.347 0.000 2.418 42 I HA 0.484 4.655 4.170 0.001 0.000 0.287 42 I C -0.306 175.752 176.117 -0.099 0.000 1.008 42 I CA -0.392 60.786 61.300 -0.204 0.000 1.104 42 I CB 1.806 39.728 38.000 -0.129 0.000 1.264 42 I HN 0.495 nan 8.210 nan 0.000 0.438 43 I N 5.016 125.564 120.570 -0.036 0.000 2.865 43 I HA 0.731 4.902 4.170 0.001 0.000 0.302 43 I C -2.880 173.318 176.117 0.135 0.000 1.140 43 I CA -2.456 58.891 61.300 0.080 0.000 1.021 43 I CB 2.901 40.931 38.000 0.050 0.000 1.233 43 I HN 0.178 nan 8.210 nan 0.000 0.427 44 P HA 0.234 nan 4.420 nan 0.000 0.278 44 P C -0.621 176.833 177.300 0.256 0.000 1.238 44 P CA -0.080 63.127 63.100 0.177 0.000 0.794 44 P CB 0.818 32.581 31.700 0.105 0.000 0.955 45 N N 0.628 119.430 118.700 0.170 0.000 2.459 45 N HA -0.031 4.709 4.740 0.001 0.000 0.181 45 N C 0.865 176.478 175.510 0.172 0.000 1.046 45 N CA 0.219 53.365 53.050 0.160 0.000 0.904 45 N CB -0.299 38.251 38.487 0.105 0.000 0.964 45 N HN 0.538 nan 8.380 nan 0.000 0.444 46 I N -1.232 119.413 120.570 0.125 0.000 2.488 46 I HA 0.298 4.469 4.170 0.001 0.000 0.299 46 I C -0.240 175.830 176.117 -0.078 0.000 0.984 46 I CA -1.078 60.255 61.300 0.053 0.000 1.250 46 I CB 1.019 39.036 38.000 0.029 0.000 1.389 46 I HN -0.235 nan 8.210 nan 0.000 0.488 47 L N 7.045 128.193 121.223 -0.126 0.000 2.530 47 L HA 0.385 4.726 4.340 0.001 0.000 0.273 47 L C -0.733 175.945 176.870 -0.320 0.000 1.141 47 L CA 0.759 55.379 54.840 -0.365 0.000 0.905 47 L CB -0.438 41.543 42.059 -0.129 0.000 1.202 47 L HN 0.513 nan 8.230 nan 0.000 0.473 48 I N 8.004 128.304 120.570 -0.449 0.000 2.448 48 I HA 0.294 4.464 4.170 0.001 0.000 0.281 48 I C -1.730 174.283 176.117 -0.173 0.000 1.027 48 I CA -1.604 59.542 61.300 -0.257 0.000 1.111 48 I CB 1.635 39.457 38.000 -0.297 0.000 1.236 48 I HN 0.446 nan 8.210 nan 0.000 0.452 49 P HA -0.091 nan 4.420 nan 0.000 0.216 49 P C 0.354 177.712 177.300 0.096 0.000 1.153 49 P CA 1.357 64.489 63.100 0.052 0.000 0.848 49 P CB 0.158 31.916 31.700 0.096 0.000 0.787 50 T N -6.436 108.159 114.554 0.068 0.000 2.841 50 T HA 0.318 4.668 4.350 0.001 0.000 0.296 50 T C 0.853 175.568 174.700 0.025 0.000 1.166 50 T CA -0.751 61.382 62.100 0.056 0.000 1.007 50 T CB 1.031 69.962 68.868 0.105 0.000 1.253 50 T HN -0.300 nan 8.240 nan 0.000 0.511 51 V N 1.676 121.598 119.914 0.013 0.000 2.568 51 V HA -0.169 3.951 4.120 0.001 0.000 0.253 51 V C 2.390 178.501 176.094 0.029 0.000 1.072 51 V CA 2.257 64.566 62.300 0.014 0.000 1.084 51 V CB -1.397 30.429 31.823 0.004 0.000 0.676 51 V HN 0.884 nan 8.190 nan 0.000 0.469 52 N N 0.232 118.953 118.700 0.034 0.000 2.443 52 N HA -0.147 4.594 4.740 0.001 0.000 0.184 52 N C 0.956 176.493 175.510 0.044 0.000 1.037 52 N CA 1.129 54.201 53.050 0.037 0.000 0.896 52 N CB -0.066 38.442 38.487 0.036 0.000 0.959 52 N HN 0.527 nan 8.380 nan 0.000 0.442 53 D N 0.535 120.964 120.400 0.049 0.000 2.349 53 D HA 0.012 4.653 4.640 0.001 0.000 0.214 53 D C 0.410 176.778 176.300 0.113 0.000 1.063 53 D CA 0.097 54.134 54.000 0.062 0.000 0.847 53 D CB 0.239 41.063 40.800 0.041 0.000 0.933 53 D HN 0.116 nan 8.370 nan 0.000 0.513 54 V N -0.024 119.963 119.914 0.122 0.000 2.924 54 V HA 0.528 4.649 4.120 0.001 0.000 0.305 54 V C 0.395 176.620 176.094 0.218 0.000 1.073 54 V CA -0.646 61.812 62.300 0.263 0.000 1.098 54 V CB 1.399 33.322 31.823 0.166 0.000 1.000 54 V HN 0.097 nan 8.190 nan 0.000 0.484 55 S N 2.282 118.109 115.700 0.211 0.000 2.697 55 S HA 0.813 5.283 4.470 0.001 0.000 0.289 55 S C 0.971 175.500 174.600 -0.119 0.000 1.149 55 S CA -0.318 57.847 58.200 -0.058 0.000 0.850 55 S CB 1.363 64.453 63.200 -0.184 0.000 1.151 55 S HN 1.774 nan 8.310 nan 0.000 0.491 56 A N 1.061 123.822 122.820 -0.098 0.000 1.948 56 A HA -0.184 4.137 4.320 0.001 0.000 0.220 56 A C 2.004 179.531 177.584 -0.096 0.000 1.177 56 A CA 2.096 54.092 52.037 -0.068 0.000 0.636 56 A CB -1.455 17.515 19.000 -0.050 0.000 0.815 56 A HN 1.025 nan 8.150 nan 0.000 0.449 57 E N -1.250 118.832 120.200 -0.198 0.000 2.338 57 E HA -0.222 4.128 4.350 0.001 0.000 0.197 57 E C 1.222 177.763 176.600 -0.098 0.000 1.007 57 E CA 1.218 57.518 56.400 -0.167 0.000 0.849 57 E CB -0.492 29.093 29.700 -0.192 0.000 0.774 57 E HN 0.748 nan 8.360 nan 0.000 0.506 58 H N 0.903 119.983 119.070 0.017 0.000 2.551 58 H HA 0.130 4.687 4.556 0.001 0.000 0.266 58 H C 1.236 176.577 175.328 0.022 0.000 0.977 58 H CA 0.725 56.786 56.048 0.022 0.000 1.163 58 H CB 0.158 29.933 29.762 0.021 0.000 1.381 58 H HN 0.422 nan 8.280 nan 0.000 0.581 59 E N 0.941 121.204 120.200 0.104 0.000 2.110 59 E HA -0.206 4.144 4.350 0.001 0.000 0.193 59 E C 2.038 178.675 176.600 0.062 0.000 0.988 59 E CA 0.714 57.157 56.400 0.072 0.000 0.804 59 E CB 0.097 29.821 29.700 0.039 0.000 0.745 59 E HN 0.474 nan 8.360 nan 0.000 0.458 60 Q N 0.415 120.250 119.800 0.059 0.000 2.050 60 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 60 Q C 2.172 178.207 176.000 0.058 0.000 0.980 60 Q CA 1.480 57.314 55.803 0.051 0.000 0.840 60 Q CB -0.108 28.658 28.738 0.048 0.000 0.898 60 Q HN 0.256 nan 8.270 nan 0.000 0.424 61 A N 0.604 123.472 122.820 0.079 0.000 1.902 61 A HA -0.155 4.165 4.320 0.001 0.000 0.217 61 A C 2.038 179.657 177.584 0.058 0.000 1.181 61 A CA 1.189 53.271 52.037 0.075 0.000 0.623 61 A CB -0.692 18.362 19.000 0.091 0.000 0.818 61 A HN 0.433 nan 8.150 nan 0.000 0.443 62 L N -0.695 120.567 121.223 0.064 0.000 2.046 62 L HA -0.123 4.218 4.340 0.001 0.000 0.208 62 L C 2.831 179.719 176.870 0.029 0.000 1.077 62 L CA 1.134 56.001 54.840 0.046 0.000 0.747 62 L CB -0.855 41.238 42.059 0.057 0.000 0.896 62 L HN 0.479 nan 8.230 nan 0.000 0.432 63 G N -0.197 108.621 108.800 0.030 0.000 2.418 63 G HA2 -0.302 3.659 3.960 0.001 0.000 0.217 63 G HA3 -0.302 3.659 3.960 0.001 0.000 0.217 63 G C 1.705 176.606 174.900 0.003 0.000 1.158 63 G CA 0.672 45.782 45.100 0.017 0.000 0.771 63 G HN 0.183 nan 8.290 nan 0.000 0.545 64 R N 0.210 120.715 120.500 0.008 0.000 2.120 64 R HA 0.096 4.437 4.340 0.001 0.000 0.234 64 R C 2.527 178.796 176.300 -0.051 0.000 1.123 64 R CA 1.332 57.425 56.100 -0.013 0.000 0.975 64 R CB -0.541 29.772 30.300 0.022 0.000 0.866 64 R HN 0.415 nan 8.270 nan 0.000 0.446 65 M N -0.714 118.870 119.600 -0.026 0.000 2.149 65 M HA -0.159 4.321 4.480 0.001 0.000 0.261 65 M C 1.939 178.201 176.300 -0.063 0.000 1.064 65 M CA 1.738 57.011 55.300 -0.044 0.000 1.102 65 M CB -0.228 32.365 32.600 -0.011 0.000 1.369 65 M HN 0.145 nan 8.290 nan 0.000 0.408 66 I N -0.631 119.916 120.570 -0.037 0.000 2.333 66 I HA -0.195 3.975 4.170 0.001 0.000 0.246 66 I C 2.598 178.688 176.117 -0.045 0.000 1.106 66 I CA 1.494 62.779 61.300 -0.025 0.000 1.411 66 I CB -0.539 37.462 38.000 0.001 0.000 1.082 66 I HN 0.409 nan 8.210 nan 0.000 0.420 67 T N -1.407 113.112 114.554 -0.058 0.000 2.821 67 T HA -0.086 4.264 4.350 0.001 0.000 0.267 67 T C 1.853 176.462 174.700 -0.152 0.000 1.046 67 T CA 0.963 63.018 62.100 -0.075 0.000 1.139 67 T CB -0.828 68.006 68.868 -0.056 0.000 0.871 67 T HN 0.109 nan 8.240 nan 0.000 0.454 68 V N 2.200 121.971 119.914 -0.238 0.000 2.343 68 V HA -0.067 4.054 4.120 0.001 0.000 0.247 68 V C 3.262 179.186 176.094 -0.283 0.000 1.051 68 V CA 1.534 63.582 62.300 -0.420 0.000 1.036 68 V CB -1.461 29.992 31.823 -0.617 0.000 0.654 68 V HN 0.687 nan 8.190 nan 0.000 0.451 69 A N 0.161 122.868 122.820 -0.188 0.000 1.892 69 A HA -0.215 4.106 4.320 0.001 0.000 0.218 69 A C 2.445 179.912 177.584 -0.195 0.000 1.188 69 A CA 2.422 54.361 52.037 -0.163 0.000 0.631 69 A CB -0.899 18.053 19.000 -0.081 0.000 0.822 69 A HN 0.591 nan 8.150 nan 0.000 0.447 70 A N -0.308 122.442 122.820 -0.116 0.000 1.902 70 A HA -0.190 4.131 4.320 0.001 0.000 0.217 70 A C 2.155 179.669 177.584 -0.115 0.000 1.181 70 A CA 2.108 54.099 52.037 -0.078 0.000 0.623 70 A CB -0.497 18.505 19.000 0.002 0.000 0.818 70 A HN 0.602 nan 8.150 nan 0.000 0.443 71 K N -0.244 120.083 120.400 -0.122 0.000 2.026 71 K HA -0.120 4.201 4.320 0.001 0.000 0.208 71 K C 1.828 178.363 176.600 -0.109 0.000 1.048 71 K CA 1.813 58.040 56.287 -0.101 0.000 0.929 71 K CB -0.335 32.097 32.500 -0.114 0.000 0.713 71 K HN 0.493 nan 8.250 nan 0.000 0.439 72 I N 1.074 121.553 120.570 -0.151 0.000 2.315 72 I HA -0.214 3.957 4.170 0.001 0.000 0.248 72 I C 2.523 178.535 176.117 -0.174 0.000 1.117 72 I CA 0.978 62.199 61.300 -0.132 0.000 1.404 72 I CB -0.351 37.568 38.000 -0.136 0.000 1.071 72 I HN 0.268 nan 8.210 nan 0.000 0.419 73 A N 0.367 123.011 122.820 -0.293 0.000 1.908 73 A HA -0.287 4.034 4.320 0.001 0.000 0.218 73 A C 2.323 179.791 177.584 -0.194 0.000 1.181 73 A CA 2.100 53.893 52.037 -0.406 0.000 0.627 73 A CB -0.630 17.817 19.000 -0.921 0.000 0.818 73 A HN 0.491 nan 8.150 nan 0.000 0.445 74 E N -0.544 119.581 120.200 -0.125 0.000 2.072 74 E HA -0.204 4.146 4.350 0.001 0.000 0.191 74 E C 2.204 178.780 176.600 -0.039 0.000 0.985 74 E CA 1.096 57.465 56.400 -0.051 0.000 0.801 74 E CB -0.123 29.561 29.700 -0.026 0.000 0.750 74 E HN 0.767 nan 8.360 nan 0.000 0.452 75 Q N 0.015 119.788 119.800 -0.046 0.000 2.167 75 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 75 Q C 1.805 177.789 176.000 -0.027 0.000 0.970 75 Q CA 0.889 56.677 55.803 -0.025 0.000 0.855 75 Q CB 0.089 28.819 28.738 -0.014 0.000 0.911 75 Q HN 0.228 nan 8.270 nan 0.000 0.438 76 E N -0.472 119.700 120.200 -0.046 0.000 2.427 76 E HA -0.036 4.315 4.350 0.001 0.000 0.196 76 E C 1.006 177.592 176.600 -0.024 0.000 1.028 76 E CA 0.767 57.145 56.400 -0.038 0.000 0.864 76 E CB 0.301 29.966 29.700 -0.059 0.000 0.813 76 E HN 0.530 nan 8.360 nan 0.000 0.514 77 G N 2.182 110.969 108.800 -0.022 0.000 2.147 77 G HA2 -0.276 3.685 3.960 0.001 0.000 0.244 77 G HA3 -0.276 3.685 3.960 0.001 0.000 0.244 77 G C 0.842 175.747 174.900 0.008 0.000 1.005 77 G CA 0.591 45.689 45.100 -0.004 0.000 0.713 77 G HN 0.458 nan 8.290 nan 0.000 0.515 78 I N -3.340 117.231 120.570 0.002 0.000 4.018 78 I HA 0.673 4.844 4.170 0.001 0.000 0.337 78 I C 2.070 178.268 176.117 0.135 0.000 1.327 78 I CA 0.677 62.005 61.300 0.048 0.000 1.100 78 I CB 0.065 38.085 38.000 0.033 0.000 1.025 78 I HN 0.114 nan 8.210 nan 0.000 0.396 79 A N 1.852 124.734 122.820 0.104 0.000 1.902 79 A HA -0.129 4.192 4.320 0.001 0.000 0.217 79 A C 2.225 179.922 177.584 0.189 0.000 1.181 79 A CA 1.668 53.838 52.037 0.223 0.000 0.623 79 A CB -0.344 18.728 19.000 0.120 0.000 0.818 79 A HN 0.447 nan 8.150 nan 0.000 0.443 80 E N 0.550 120.810 120.200 0.099 0.000 2.046 80 E HA -0.128 4.223 4.350 0.001 0.000 0.190 80 E C 1.528 178.157 176.600 0.047 0.000 0.982 80 E CA 1.274 57.710 56.400 0.059 0.000 0.800 80 E CB -0.535 29.188 29.700 0.037 0.000 0.756 80 E HN 0.573 nan 8.360 nan 0.000 0.449 81 D N 0.056 120.489 120.400 0.055 0.000 2.117 81 D HA 0.044 4.685 4.640 0.001 0.000 0.198 81 D C 1.160 177.479 176.300 0.031 0.000 0.982 81 D CA 1.521 55.544 54.000 0.038 0.000 0.828 81 D CB 0.100 40.924 40.800 0.040 0.000 0.967 81 D HN 0.245 nan 8.370 nan 0.000 0.464 82 G N -0.715 108.136 108.800 0.085 0.000 2.371 82 G HA2 0.246 4.207 3.960 0.001 0.000 0.663 82 G HA3 0.246 4.207 3.960 0.001 0.000 0.663 82 G C -1.544 173.444 174.900 0.147 0.000 1.311 82 G CA -0.485 44.621 45.100 0.010 0.000 0.985 82 G HN 0.256 nan 8.290 nan 0.000 0.566 83 Y N -2.926 117.361 120.300 -0.021 0.000 2.774 83 Y HA 0.860 5.410 4.550 0.001 0.000 0.346 83 Y C -0.742 175.141 175.900 -0.029 0.000 1.222 83 Y CA -1.235 56.849 58.100 -0.027 0.000 1.088 83 Y CB 1.021 39.467 38.460 -0.025 0.000 1.354 83 Y HN 0.851 nan 8.280 nan 0.000 0.455 84 R N 1.480 122.070 120.500 0.150 0.000 2.686 84 R HA 0.800 5.141 4.340 0.001 0.000 0.286 84 R C -2.076 174.299 176.300 0.125 0.000 0.969 84 R CA -0.878 55.258 56.100 0.060 0.000 0.898 84 R CB 1.650 31.950 30.300 -0.000 0.000 1.183 84 R HN 0.852 nan 8.270 nan 0.000 0.456 85 L N 5.649 126.929 121.223 0.095 0.000 2.313 85 L HA 0.565 4.905 4.340 0.001 0.000 0.283 85 L C -0.621 176.280 176.870 0.052 0.000 1.013 85 L CA -0.608 54.287 54.840 0.091 0.000 0.816 85 L CB 1.712 43.828 42.059 0.095 0.000 1.236 85 L HN 0.509 nan 8.230 nan 0.000 0.419 86 I N 3.603 124.216 120.570 0.073 0.000 2.582 86 I HA 0.477 4.647 4.170 0.001 0.000 0.292 86 I C -0.709 175.464 176.117 0.094 0.000 1.066 86 I CA -0.485 60.846 61.300 0.052 0.000 1.053 86 I CB 2.382 40.378 38.000 -0.006 0.000 1.241 86 I HN 0.543 nan 8.210 nan 0.000 0.421 87 M N 5.385 125.002 119.600 0.028 0.000 2.253 87 M HA 0.426 4.906 4.480 0.001 0.000 0.314 87 M C -1.122 175.155 176.300 -0.038 0.000 1.019 87 M CA -0.638 54.648 55.300 -0.023 0.000 0.932 87 M CB 1.927 34.499 32.600 -0.046 0.000 1.606 87 M HN 0.409 nan 8.290 nan 0.000 0.430 88 N N 1.926 120.582 118.700 -0.072 0.000 2.421 88 N HA 0.486 5.227 4.740 0.001 0.000 0.285 88 N C -1.150 174.311 175.510 -0.082 0.000 1.027 88 N CA -0.242 52.777 53.050 -0.052 0.000 0.918 88 N CB 1.960 40.436 38.487 -0.018 0.000 1.152 88 N HN 0.507 nan 8.380 nan 0.000 0.485 89 T N 1.789 116.324 114.554 -0.032 0.000 2.809 89 T HA 0.398 4.749 4.350 0.001 0.000 0.284 89 T C 0.134 174.855 174.700 0.034 0.000 0.992 89 T CA -0.491 61.598 62.100 -0.019 0.000 0.957 89 T CB 0.775 69.643 68.868 -0.000 0.000 0.942 89 T HN 0.642 nan 8.240 nan 0.000 0.439 90 N N 0.966 119.713 118.700 0.078 0.000 4.307 90 N HA -0.214 4.527 4.740 0.001 0.000 0.264 90 N C 0.468 176.063 175.510 0.143 0.000 0.892 90 N CA 0.327 53.483 53.050 0.176 0.000 0.997 90 N CB -0.050 38.506 38.487 0.114 0.000 0.808 90 N HN 0.589 nan 8.380 nan 0.000 0.600 91 R N 0.886 121.457 120.500 0.119 0.000 2.363 91 R HA 0.092 4.433 4.340 0.001 0.000 0.236 91 R C 0.072 176.518 176.300 0.243 0.000 0.966 91 R CA 0.751 56.934 56.100 0.139 0.000 1.100 91 R CB -0.274 30.093 30.300 0.112 0.000 1.125 91 R HN 0.510 nan 8.270 nan 0.000 0.514 92 H N 0.039 119.132 119.070 0.038 0.000 2.604 92 H HA 0.220 4.776 4.556 0.001 0.000 0.273 92 H C 1.884 177.220 175.328 0.013 0.000 0.971 92 H CA 0.755 56.816 56.048 0.021 0.000 1.249 92 H CB 0.315 30.085 29.762 0.014 0.000 1.449 92 H HN 0.367 nan 8.280 nan 0.000 0.512 93 G N -0.607 108.276 108.800 0.138 0.000 2.777 93 G HA2 0.208 4.168 3.960 0.001 0.000 0.211 93 G HA3 0.208 4.168 3.960 0.001 0.000 0.211 93 G C 1.156 176.084 174.900 0.047 0.000 1.149 93 G CA 0.458 45.597 45.100 0.065 0.000 0.785 93 G HN 0.602 nan 8.290 nan 0.000 0.536 94 G N -0.568 108.275 108.800 0.072 0.000 2.147 94 G HA2 -0.292 3.669 3.960 0.001 0.000 0.244 94 G HA3 -0.292 3.669 3.960 0.001 0.000 0.244 94 G C 0.220 175.156 174.900 0.059 0.000 1.005 94 G CA 0.399 45.538 45.100 0.066 0.000 0.713 94 G HN 0.767 nan 8.290 nan 0.000 0.515 95 Q N -0.176 119.641 119.800 0.029 0.000 2.300 95 Q HA 0.375 4.715 4.340 0.001 0.000 0.280 95 Q C 1.142 177.119 176.000 -0.039 0.000 1.033 95 Q CA 0.814 56.568 55.803 -0.082 0.000 0.903 95 Q CB 0.310 28.867 28.738 -0.301 0.000 1.195 95 Q HN 0.648 nan 8.270 nan 0.000 0.386 96 E N 2.281 122.460 120.200 -0.035 0.000 2.354 96 E HA 0.094 4.444 4.350 0.001 0.000 0.203 96 E C -0.540 176.082 176.600 0.037 0.000 0.841 96 E CA 0.070 56.518 56.400 0.081 0.000 1.046 96 E CB 1.126 30.880 29.700 0.090 0.000 1.040 96 E HN 0.430 nan 8.360 nan 0.000 0.504 97 V N 1.568 121.410 119.914 -0.119 0.000 2.370 97 V HA 0.217 4.338 4.120 0.001 0.000 0.283 97 V C -1.142 174.791 176.094 -0.268 0.000 1.023 97 V CA -0.477 61.678 62.300 -0.241 0.000 0.857 97 V CB 0.384 31.792 31.823 -0.691 0.000 0.985 97 V HN 0.165 nan 8.190 nan 0.000 0.443 98 Y N 6.785 127.053 120.300 -0.053 0.000 2.930 98 Y HA 0.407 4.958 4.550 0.001 0.000 0.386 98 Y C 0.407 176.344 175.900 0.063 0.000 1.185 98 Y CA 0.042 58.154 58.100 0.021 0.000 1.922 98 Y CB -0.313 38.148 38.460 0.001 0.000 2.006 98 Y HN 0.828 nan 8.280 nan 0.000 0.431 99 H N -0.288 118.784 119.070 0.004 0.000 2.934 99 H HA 0.422 4.979 4.556 0.001 0.000 0.340 99 H C -0.473 174.997 175.328 0.236 0.000 1.008 99 H CA -0.956 55.155 56.048 0.104 0.000 1.317 99 H CB 0.912 30.746 29.762 0.119 0.000 1.670 99 H HN 0.182 nan 8.280 nan 0.000 0.516 100 I N 6.053 126.820 120.570 0.329 0.000 2.880 100 I HA 0.004 4.174 4.170 0.001 0.000 0.296 100 I C 0.089 176.446 176.117 0.401 0.000 1.220 100 I CA 0.685 62.129 61.300 0.239 0.000 1.435 100 I CB 0.061 38.112 38.000 0.085 0.000 1.339 100 I HN 0.641 nan 8.210 nan 0.000 0.583 101 H N 4.880 124.017 119.070 0.112 0.000 3.079 101 H HA 0.452 5.008 4.556 0.001 0.000 0.356 101 H C -1.696 173.608 175.328 -0.039 0.000 1.221 101 H CA -1.233 54.835 56.048 0.033 0.000 1.185 101 H CB 1.175 30.966 29.762 0.047 0.000 1.882 101 H HN 0.477 nan 8.280 nan 0.000 0.543 102 M N 3.041 122.617 119.600 -0.040 0.000 2.180 102 M HA 0.234 4.714 4.480 0.001 0.000 0.350 102 M C -0.498 175.765 176.300 -0.062 0.000 1.125 102 M CA -0.522 54.752 55.300 -0.044 0.000 1.031 102 M CB 1.060 33.648 32.600 -0.020 0.000 1.623 102 M HN 0.514 nan 8.290 nan 0.000 0.451 103 H N 3.975 123.069 119.070 0.040 0.000 2.690 103 H HA 0.228 4.785 4.556 0.001 0.000 0.314 103 H C -0.891 174.446 175.328 0.015 0.000 1.069 103 H CA -0.462 55.632 56.048 0.076 0.000 1.436 103 H CB 1.200 31.017 29.762 0.092 0.000 1.462 103 H HN 0.412 nan 8.280 nan 0.000 0.511 104 L N 5.543 126.827 121.223 0.102 0.000 2.265 104 L HA 0.335 4.676 4.340 0.001 0.000 0.289 104 L C -1.291 175.595 176.870 0.026 0.000 1.033 104 L CA -0.260 54.603 54.840 0.039 0.000 0.814 104 L CB 0.390 42.417 42.059 -0.054 0.000 1.203 104 L HN 0.433 nan 8.230 nan 0.000 0.423 105 L N 5.825 127.057 121.223 0.015 0.000 2.385 105 L HA 0.992 5.333 4.340 0.001 0.000 0.273 105 L C 0.264 177.155 176.870 0.034 0.000 0.990 105 L CA -0.177 54.635 54.840 -0.047 0.000 0.821 105 L CB 1.882 43.858 42.059 -0.138 0.000 1.279 105 L HN 0.818 nan 8.230 nan 0.000 0.412 106 G N 0.010 108.822 108.800 0.021 0.000 2.428 106 G HA2 0.498 4.459 3.960 0.001 0.000 0.304 106 G HA3 0.498 4.459 3.960 0.001 0.000 0.304 106 G C 0.038 174.957 174.900 0.031 0.000 1.303 106 G CA 0.253 45.387 45.100 0.057 0.000 0.825 106 G HN 0.889 nan 8.290 nan 0.000 0.484 107 G N -1.131 107.693 108.800 0.039 0.000 2.184 107 G HA2 0.181 4.142 3.960 0.001 0.000 0.206 107 G HA3 0.181 4.142 3.960 0.001 0.000 0.206 107 G C 0.236 175.148 174.900 0.021 0.000 0.995 107 G CA 1.135 46.251 45.100 0.026 0.000 0.651 107 G HN 1.803 nan 8.290 nan 0.000 0.511 108 R N -1.246 119.266 120.500 0.019 0.000 2.709 108 R HA 0.570 4.911 4.340 0.001 0.000 0.270 108 R C -3.411 172.894 176.300 0.008 0.000 1.038 108 R CA -1.576 54.531 56.100 0.011 0.000 0.872 108 R CB 0.093 30.398 30.300 0.007 0.000 1.259 108 R HN 0.019 nan 8.270 nan 0.000 0.473 109 P HA 0.103 nan 4.420 nan 0.000 0.264 109 P C 0.034 177.329 177.300 -0.008 0.000 1.193 109 P CA -0.212 62.886 63.100 -0.004 0.000 0.763 109 P CB 0.551 32.247 31.700 -0.006 0.000 0.810 110 L N 1.734 122.949 121.223 -0.013 0.000 2.567 110 L HA 0.238 4.579 4.340 0.001 0.000 0.225 110 L C 1.324 178.180 176.870 -0.022 0.000 1.119 110 L CA 0.498 55.326 54.840 -0.020 0.000 0.871 110 L CB -0.730 41.314 42.059 -0.024 0.000 1.036 110 L HN 0.749 nan 8.230 nan 0.000 0.459 111 G N 0.436 109.225 108.800 -0.018 0.000 2.725 111 G HA2 -0.190 3.770 3.960 0.001 0.000 0.220 111 G HA3 -0.190 3.770 3.960 0.001 0.000 0.220 111 G C -2.501 172.388 174.900 -0.018 0.000 1.357 111 G CA -1.060 44.030 45.100 -0.016 0.000 0.866 111 G HN 0.069 nan 8.290 nan 0.000 0.548 112 P HA 0.308 nan 4.420 nan 0.000 0.269 112 P C 1.278 178.569 177.300 -0.016 0.000 1.209 112 P CA 0.060 63.154 63.100 -0.010 0.000 0.776 112 P CB 0.506 32.207 31.700 0.002 0.000 0.876 113 M N 2.488 122.077 119.600 -0.018 0.000 2.108 113 M HA -0.081 4.400 4.480 0.001 0.000 0.261 113 M C -0.152 176.134 176.300 -0.023 0.000 1.066 113 M CA 1.945 57.231 55.300 -0.023 0.000 1.107 113 M CB 0.008 32.595 32.600 -0.023 0.000 1.356 113 M HN 0.218 nan 8.290 nan 0.000 0.406 114 L N 0.025 121.239 121.223 -0.015 0.000 2.370 114 L HA 0.586 4.927 4.340 0.001 0.000 0.266 114 L C -0.306 176.563 176.870 -0.002 0.000 1.002 114 L CA -1.203 53.627 54.840 -0.016 0.000 0.818 114 L CB 1.853 43.900 42.059 -0.021 0.000 1.325 114 L HN 0.072 nan 8.230 nan 0.000 0.418 115 A N 1.041 123.859 122.820 -0.003 0.000 2.445 115 A HA 0.112 4.432 4.320 0.001 0.000 0.242 115 A C -0.031 177.574 177.584 0.035 0.000 1.075 115 A CA -0.119 51.930 52.037 0.020 0.000 0.777 115 A CB -0.028 18.978 19.000 0.010 0.000 1.013 115 A HN 0.810 nan 8.150 nan 0.000 0.493 116 H N 1.821 120.879 119.070 -0.020 0.000 3.070 116 H HA -0.006 4.551 4.556 0.001 0.000 0.313 116 H C 0.427 175.742 175.328 -0.021 0.000 0.997 116 H CA 0.737 56.774 56.048 -0.019 0.000 1.438 116 H CB 0.424 30.177 29.762 -0.016 0.000 1.455 116 H HN 0.663 nan 8.280 nan 0.000 0.575 117 K N 4.240 124.343 120.400 -0.494 0.000 2.436 117 K HA 0.168 4.489 4.320 0.001 0.000 0.282 117 K C -0.370 176.006 176.600 -0.374 0.000 1.044 117 K CA 0.219 56.289 56.287 -0.362 0.000 1.028 117 K CB 0.198 32.518 32.500 -0.300 0.000 0.919 117 K HN 0.777 nan 8.250 nan 0.000 0.474 118 G N 3.133 111.850 108.800 -0.138 0.000 2.921 118 G HA2 0.484 4.445 3.960 0.001 0.000 0.291 118 G HA3 0.484 4.445 3.960 0.001 0.000 0.291 118 G C -0.629 174.255 174.900 -0.027 0.000 1.370 118 G CA -0.848 44.230 45.100 -0.037 0.000 0.847 118 G HN 0.601 nan 8.290 nan 0.000 0.532 119 L N 0.000 121.223 121.223 -0.001 0.000 2.949 119 L HA 0.000 4.341 4.340 0.001 0.000 0.249 119 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 119 L CB 0.000 42.061 42.059 0.003 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502