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 1ddn_1_D DATA FIRST_RESID 3 DATA SEQUENCE DLVDTTEMYL RTIYELEEEG VTPLRARIAE RLEQSGPTVS QTVARMERDG DATA SEQUENCE LVVVASDRSL QMTPTGRTLA TAVMRKHRLA ERLLTDIIGL DINKVHDEAD DATA SEQUENCE RWEHVMSDEV ERRLVKVL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.309 176.300 0.015 0.000 2.045 3 D CA 0.000 54.011 54.000 0.019 0.000 0.868 3 D CB 0.000 40.810 40.800 0.016 0.000 0.688 4 L N 3.716 124.930 121.223 -0.015 0.000 2.627 4 L HA 0.186 4.526 4.340 0.000 0.000 0.233 4 L C 1.822 178.579 176.870 -0.187 0.000 1.144 4 L CA 0.731 55.532 54.840 -0.066 0.000 0.892 4 L CB -0.794 41.231 42.059 -0.056 0.000 1.039 4 L HN 0.617 nan 8.230 nan 0.000 0.442 5 V N -1.631 118.223 119.914 -0.100 0.000 0.650 5 V HA -0.461 3.659 4.120 0.000 0.000 0.092 5 V C 0.779 176.766 176.094 -0.178 0.000 1.318 5 V CA 2.217 64.457 62.300 -0.100 0.000 3.227 5 V CB -0.905 30.903 31.823 -0.025 0.000 0.465 5 V HN 0.565 nan 8.190 nan 0.000 0.461 6 D N -0.731 119.435 120.400 -0.391 0.000 2.344 6 D HA 0.465 5.105 4.640 0.000 0.000 0.239 6 D C 0.726 176.862 176.300 -0.274 0.000 1.064 6 D CA 0.538 54.378 54.000 -0.267 0.000 0.829 6 D CB 1.999 42.707 40.800 -0.154 0.000 1.129 6 D HN 0.353 nan 8.370 nan 0.000 0.506 7 T N 2.087 116.534 114.554 -0.178 0.000 2.639 7 T HA -0.104 4.246 4.350 0.000 0.000 0.261 7 T C 1.667 176.270 174.700 -0.160 0.000 1.053 7 T CA 1.671 63.662 62.100 -0.181 0.000 1.158 7 T CB -0.190 68.526 68.868 -0.253 0.000 0.863 7 T HN 0.498 nan 8.240 nan 0.000 0.413 8 T N 2.200 116.654 114.554 -0.166 0.000 2.620 8 T HA -0.190 4.160 4.350 0.000 0.000 0.267 8 T C 1.858 176.582 174.700 0.041 0.000 1.044 8 T CA 1.639 63.689 62.100 -0.083 0.000 1.161 8 T CB -0.438 68.398 68.868 -0.054 0.000 0.862 8 T HN 0.507 nan 8.240 nan 0.000 0.438 9 E N -0.013 120.214 120.200 0.044 0.000 2.204 9 E HA -0.069 4.282 4.350 0.000 0.000 0.195 9 E C 2.126 178.836 176.600 0.184 0.000 0.990 9 E CA 0.774 57.251 56.400 0.128 0.000 0.821 9 E CB -0.067 29.767 29.700 0.223 0.000 0.750 9 E HN 0.417 nan 8.360 nan 0.000 0.477 10 M N -0.794 118.899 119.600 0.156 0.000 2.388 10 M HA -0.047 4.433 4.480 0.000 0.000 0.265 10 M C 1.509 177.962 176.300 0.255 0.000 1.088 10 M CA 0.923 56.348 55.300 0.208 0.000 1.134 10 M CB -0.297 32.393 32.600 0.150 0.000 1.384 10 M HN 0.129 nan 8.290 nan 0.000 0.447 11 Y N 0.525 120.844 120.300 0.031 0.000 2.314 11 Y HA -0.121 4.429 4.550 0.000 0.000 0.293 11 Y C 2.190 178.118 175.900 0.046 0.000 1.129 11 Y CA 0.849 58.968 58.100 0.031 0.000 1.201 11 Y CB -0.446 38.026 38.460 0.020 0.000 0.999 11 Y HN 0.045 nan 8.280 nan 0.000 0.541 12 L N -0.384 120.963 121.223 0.206 0.000 2.049 12 L HA -0.093 4.247 4.340 0.000 0.000 0.203 12 L C 2.543 179.490 176.870 0.129 0.000 1.074 12 L CA 1.505 56.430 54.840 0.142 0.000 0.749 12 L CB -1.125 40.999 42.059 0.109 0.000 0.907 12 L HN 0.063 nan 8.230 nan 0.000 0.439 13 R N -1.104 119.461 120.500 0.110 0.000 2.127 13 R HA -0.164 4.176 4.340 0.000 0.000 0.238 13 R C 1.987 178.355 176.300 0.114 0.000 1.134 13 R CA 1.907 58.057 56.100 0.083 0.000 0.975 13 R CB -0.114 30.215 30.300 0.049 0.000 0.865 13 R HN 0.335 nan 8.270 nan 0.000 0.447 14 T N 1.042 115.646 114.554 0.083 0.000 2.701 14 T HA -0.067 4.283 4.350 0.000 0.000 0.263 14 T C 1.828 176.551 174.700 0.037 0.000 1.040 14 T CA 1.481 63.603 62.100 0.036 0.000 1.147 14 T CB -0.113 68.732 68.868 -0.038 0.000 0.865 14 T HN 0.188 nan 8.240 nan 0.000 0.426 15 I N 0.097 120.693 120.570 0.044 0.000 2.208 15 I HA -0.214 3.956 4.170 0.000 0.000 0.245 15 I C 2.284 178.442 176.117 0.068 0.000 1.097 15 I CA 1.590 62.912 61.300 0.037 0.000 1.363 15 I CB -0.404 37.627 38.000 0.053 0.000 1.051 15 I HN 0.241 nan 8.210 nan 0.000 0.413 16 Y N 1.662 121.960 120.300 -0.003 0.000 2.333 16 Y HA -0.216 4.334 4.550 0.000 0.000 0.290 16 Y C 2.339 178.231 175.900 -0.012 0.000 1.144 16 Y CA 1.554 59.653 58.100 -0.003 0.000 1.228 16 Y CB -0.129 38.334 38.460 0.004 0.000 0.985 16 Y HN 0.199 nan 8.280 nan 0.000 0.542 17 E N -0.286 119.993 120.200 0.132 0.000 2.170 17 E HA -0.107 4.243 4.350 0.000 0.000 0.191 17 E C 2.137 178.715 176.600 -0.036 0.000 0.981 17 E CA 0.822 57.254 56.400 0.053 0.000 0.830 17 E CB -0.088 29.651 29.700 0.064 0.000 0.775 17 E HN 0.481 nan 8.360 nan 0.000 0.470 18 L N 1.111 122.313 121.223 -0.036 0.000 2.046 18 L HA -0.198 4.142 4.340 0.000 0.000 0.208 18 L C 2.324 179.147 176.870 -0.078 0.000 1.077 18 L CA 1.240 56.050 54.840 -0.050 0.000 0.747 18 L CB -0.329 41.705 42.059 -0.042 0.000 0.896 18 L HN 0.135 nan 8.230 nan 0.000 0.432 19 E N -0.020 120.112 120.200 -0.115 0.000 2.038 19 E HA -0.287 4.064 4.350 0.000 0.000 0.195 19 E C 2.044 178.546 176.600 -0.164 0.000 1.000 19 E CA 1.223 57.536 56.400 -0.144 0.000 0.803 19 E CB -0.154 29.427 29.700 -0.199 0.000 0.750 19 E HN 0.446 nan 8.360 nan 0.000 0.448 20 E N 0.453 120.514 120.200 -0.233 0.000 2.233 20 E HA -0.227 4.123 4.350 0.000 0.000 0.199 20 E C 1.153 177.693 176.600 -0.101 0.000 1.004 20 E CA 1.458 57.744 56.400 -0.190 0.000 0.819 20 E CB 0.037 29.626 29.700 -0.184 0.000 0.738 20 E HN 0.385 nan 8.360 nan 0.000 0.478 21 E N -1.842 118.310 120.200 -0.081 0.000 2.499 21 E HA 0.246 4.596 4.350 0.000 0.000 0.199 21 E C 1.050 177.620 176.600 -0.049 0.000 1.016 21 E CA 0.356 56.724 56.400 -0.054 0.000 0.933 21 E CB 0.933 30.608 29.700 -0.041 0.000 1.050 21 E HN 0.225 nan 8.360 nan 0.000 0.462 22 G N 0.922 109.688 108.800 -0.057 0.000 2.304 22 G HA2 -0.344 3.616 3.960 0.000 0.000 0.252 22 G HA3 -0.344 3.616 3.960 0.000 0.000 0.252 22 G C 0.561 175.436 174.900 -0.041 0.000 1.014 22 G CA 0.228 45.300 45.100 -0.047 0.000 0.619 22 G HN 0.243 nan 8.290 nan 0.000 0.525 23 V N 2.160 122.050 119.914 -0.041 0.000 2.901 23 V HA 0.332 4.452 4.120 0.000 0.000 0.307 23 V C 1.190 177.262 176.094 -0.036 0.000 1.084 23 V CA 0.989 63.268 62.300 -0.036 0.000 1.184 23 V CB 1.021 32.823 31.823 -0.035 0.000 0.941 23 V HN 0.399 nan 8.190 nan 0.000 0.493 24 T N 6.747 121.283 114.554 -0.030 0.000 2.727 24 T HA 0.215 4.565 4.350 0.000 0.000 0.295 24 T C -2.238 172.445 174.700 -0.029 0.000 0.915 24 T CA -0.820 61.264 62.100 -0.028 0.000 1.066 24 T CB 0.552 69.407 68.868 -0.022 0.000 0.891 24 T HN 0.594 nan 8.240 nan 0.000 0.516 25 P HA 0.203 nan 4.420 nan 0.000 0.264 25 P C -0.774 176.511 177.300 -0.026 0.000 1.229 25 P CA 0.065 63.147 63.100 -0.031 0.000 0.780 25 P CB 0.340 32.025 31.700 -0.025 0.000 0.808 26 L N 3.962 125.166 121.223 -0.032 0.000 2.388 26 L HA 0.387 4.727 4.340 0.000 0.000 0.264 26 L C 1.921 178.768 176.870 -0.039 0.000 0.998 26 L CA -1.044 53.780 54.840 -0.026 0.000 0.817 26 L CB 2.441 44.487 42.059 -0.021 0.000 1.338 26 L HN 0.216 nan 8.230 nan 0.000 0.414 27 R N 1.451 121.933 120.500 -0.030 0.000 2.119 27 R HA -0.243 4.097 4.340 0.000 0.000 0.246 27 R C 1.994 178.265 176.300 -0.049 0.000 1.146 27 R CA 1.837 57.913 56.100 -0.040 0.000 0.962 27 R CB -0.382 29.914 30.300 -0.007 0.000 0.863 27 R HN 0.834 nan 8.270 nan 0.000 0.442 28 A N 1.018 123.820 122.820 -0.031 0.000 1.948 28 A HA -0.211 4.109 4.320 0.000 0.000 0.220 28 A C 2.080 179.639 177.584 -0.040 0.000 1.177 28 A CA 1.468 53.488 52.037 -0.028 0.000 0.636 28 A CB -0.339 18.650 19.000 -0.019 0.000 0.815 28 A HN 0.075 nan 8.150 nan 0.000 0.449 29 R N -0.332 120.139 120.500 -0.049 0.000 2.066 29 R HA 0.030 4.370 4.340 0.000 0.000 0.232 29 R C 1.867 178.118 176.300 -0.081 0.000 1.131 29 R CA 1.467 57.534 56.100 -0.055 0.000 0.955 29 R CB -0.940 29.329 30.300 -0.052 0.000 0.851 29 R HN 0.601 nan 8.270 nan 0.000 0.432 30 I N 0.199 120.693 120.570 -0.126 0.000 2.226 30 I HA -0.261 3.910 4.170 0.000 0.000 0.245 30 I C 2.216 178.228 176.117 -0.174 0.000 1.100 30 I CA 1.489 62.658 61.300 -0.217 0.000 1.374 30 I CB -0.335 37.426 38.000 -0.398 0.000 1.057 30 I HN 0.153 nan 8.210 nan 0.000 0.413 31 A N 0.392 123.145 122.820 -0.111 0.000 1.908 31 A HA -0.253 4.067 4.320 0.000 0.000 0.218 31 A C 2.207 179.770 177.584 -0.034 0.000 1.181 31 A CA 1.968 53.973 52.037 -0.053 0.000 0.627 31 A CB -0.619 18.367 19.000 -0.024 0.000 0.818 31 A HN 0.521 nan 8.150 nan 0.000 0.445 32 E N -0.624 119.553 120.200 -0.037 0.000 2.072 32 E HA -0.137 4.213 4.350 0.000 0.000 0.190 32 E C 2.305 178.893 176.600 -0.020 0.000 0.982 32 E CA 0.821 57.208 56.400 -0.023 0.000 0.803 32 E CB -0.202 29.485 29.700 -0.023 0.000 0.755 32 E HN 0.442 nan 8.360 nan 0.000 0.453 33 R N 0.651 121.131 120.500 -0.034 0.000 2.075 33 R HA -0.007 4.333 4.340 0.000 0.000 0.232 33 R C 2.245 178.542 176.300 -0.005 0.000 1.126 33 R CA 0.795 56.882 56.100 -0.022 0.000 0.963 33 R CB -0.342 29.937 30.300 -0.035 0.000 0.858 33 R HN 0.232 nan 8.270 nan 0.000 0.435 34 L N 0.742 121.953 121.223 -0.020 0.000 2.591 34 L HA 0.066 4.406 4.340 0.000 0.000 0.228 34 L C 0.205 177.096 176.870 0.035 0.000 1.133 34 L CA 0.483 55.334 54.840 0.018 0.000 0.880 34 L CB -0.392 41.676 42.059 0.016 0.000 1.033 34 L HN 0.338 nan 8.230 nan 0.000 0.450 35 E N 0.777 120.988 120.200 0.019 0.000 2.513 35 E HA -0.226 4.124 4.350 0.000 0.000 0.257 35 E C 0.050 176.670 176.600 0.033 0.000 1.098 35 E CA 0.363 56.778 56.400 0.024 0.000 0.752 35 E CB -0.644 29.074 29.700 0.029 0.000 1.324 35 E HN 0.580 nan 8.360 nan 0.000 0.403 36 Q N -0.092 119.731 119.800 0.038 0.000 2.301 36 Q HA 0.445 4.785 4.340 0.000 0.000 0.267 36 Q C 0.136 176.161 176.000 0.042 0.000 1.035 36 Q CA -0.274 55.561 55.803 0.055 0.000 0.856 36 Q CB 1.884 30.684 28.738 0.105 0.000 1.337 36 Q HN 0.206 nan 8.270 nan 0.000 0.450 37 S N 0.017 115.743 115.700 0.042 0.000 2.580 37 S HA 0.085 4.555 4.470 0.000 0.000 0.266 37 S C 1.143 175.764 174.600 0.036 0.000 1.354 37 S CA 0.203 58.422 58.200 0.032 0.000 1.008 37 S CB 0.825 64.042 63.200 0.029 0.000 0.898 37 S HN 0.784 nan 8.310 nan 0.000 0.555 38 G N 1.840 110.655 108.800 0.025 0.000 2.433 38 G HA2 -0.047 3.913 3.960 0.000 0.000 0.216 38 G HA3 -0.047 3.913 3.960 0.000 0.000 0.216 38 G C -0.986 173.934 174.900 0.033 0.000 1.186 38 G CA 0.752 45.866 45.100 0.024 0.000 0.779 38 G HN 0.687 nan 8.290 nan 0.000 0.543 39 P HA -0.008 nan 4.420 nan 0.000 0.217 39 P C 1.962 179.288 177.300 0.043 0.000 1.150 39 P CA 1.503 64.621 63.100 0.031 0.000 0.832 39 P CB -0.272 31.442 31.700 0.022 0.000 0.787 40 T N 0.018 114.602 114.554 0.049 0.000 2.607 40 T HA -0.138 4.212 4.350 0.000 0.000 0.267 40 T C 1.908 176.673 174.700 0.109 0.000 1.049 40 T CA 1.655 63.792 62.100 0.062 0.000 1.162 40 T CB -1.266 67.642 68.868 0.067 0.000 0.863 40 T HN -0.124 nan 8.240 nan 0.000 0.424 41 V N 1.562 121.562 119.914 0.143 0.000 2.380 41 V HA -0.205 3.915 4.120 0.000 0.000 0.251 41 V C 2.717 178.917 176.094 0.177 0.000 1.063 41 V CA 2.016 64.448 62.300 0.220 0.000 1.055 41 V CB -0.802 31.076 31.823 0.092 0.000 0.657 41 V HN 0.471 nan 8.190 nan 0.000 0.455 42 S N -0.830 114.928 115.700 0.096 0.000 2.383 42 S HA -0.258 4.212 4.470 0.000 0.000 0.227 42 S C 1.962 176.602 174.600 0.066 0.000 1.026 42 S CA 1.720 59.962 58.200 0.071 0.000 0.981 42 S CB -0.276 62.950 63.200 0.043 0.000 0.818 42 S HN 0.771 nan 8.310 nan 0.000 0.472 43 Q N 0.681 120.514 119.800 0.055 0.000 2.187 43 Q HA -0.056 4.284 4.340 0.000 0.000 0.199 43 Q C 1.652 177.662 176.000 0.017 0.000 0.957 43 Q CA 1.273 57.094 55.803 0.030 0.000 0.857 43 Q CB -0.222 28.526 28.738 0.017 0.000 0.929 43 Q HN 0.390 nan 8.270 nan 0.000 0.453 44 T N 0.334 114.901 114.554 0.023 0.000 2.812 44 T HA -0.049 4.301 4.350 0.000 0.000 0.264 44 T C 1.795 176.488 174.700 -0.010 0.000 1.042 44 T CA 1.214 63.270 62.100 -0.073 0.000 1.140 44 T CB -0.021 68.683 68.868 -0.272 0.000 0.870 44 T HN 0.112 nan 8.240 nan 0.000 0.445 45 V N 1.714 121.707 119.914 0.133 0.000 2.626 45 V HA -0.111 4.009 4.120 0.000 0.000 0.252 45 V C 2.769 178.905 176.094 0.070 0.000 1.067 45 V CA 1.394 63.784 62.300 0.150 0.000 1.081 45 V CB -1.116 30.803 31.823 0.161 0.000 0.686 45 V HN 0.492 nan 8.190 nan 0.000 0.468 46 A N 0.147 122.994 122.820 0.045 0.000 1.877 46 A HA -0.220 4.101 4.320 0.000 0.000 0.216 46 A C 2.393 179.985 177.584 0.013 0.000 1.186 46 A CA 1.801 53.854 52.037 0.026 0.000 0.620 46 A CB -0.484 18.527 19.000 0.019 0.000 0.822 46 A HN 0.462 nan 8.150 nan 0.000 0.443 47 R N -0.814 119.685 120.500 -0.002 0.000 2.083 47 R HA -0.155 4.185 4.340 0.000 0.000 0.237 47 R C 2.339 178.635 176.300 -0.006 0.000 1.137 47 R CA 2.070 58.162 56.100 -0.014 0.000 0.951 47 R CB -0.466 29.811 30.300 -0.038 0.000 0.851 47 R HN 0.613 nan 8.270 nan 0.000 0.434 48 M N -0.311 119.288 119.600 -0.001 0.000 2.149 48 M HA -0.209 4.271 4.480 0.000 0.000 0.261 48 M C 2.150 178.465 176.300 0.024 0.000 1.064 48 M CA 1.659 56.968 55.300 0.015 0.000 1.102 48 M CB -0.401 32.225 32.600 0.044 0.000 1.369 48 M HN 0.214 nan 8.290 nan 0.000 0.408 49 E N 0.905 121.121 120.200 0.026 0.000 2.028 49 E HA -0.201 4.149 4.350 0.000 0.000 0.191 49 E C 2.180 178.790 176.600 0.016 0.000 0.988 49 E CA 1.153 57.568 56.400 0.024 0.000 0.799 49 E CB -0.026 29.689 29.700 0.025 0.000 0.755 49 E HN 0.350 nan 8.360 nan 0.000 0.447 50 R N 0.611 121.118 120.500 0.011 0.000 2.094 50 R HA -0.179 4.161 4.340 0.000 0.000 0.239 50 R C 0.855 177.158 176.300 0.006 0.000 1.137 50 R CA 2.072 58.176 56.100 0.007 0.000 0.943 50 R CB -0.363 29.939 30.300 0.002 0.000 0.850 50 R HN 0.191 nan 8.270 nan 0.000 0.433 51 D N -0.091 120.311 120.400 0.004 0.000 2.348 51 D HA 0.044 4.684 4.640 0.000 0.000 0.248 51 D C 0.562 176.868 176.300 0.009 0.000 1.142 51 D CA 1.057 55.059 54.000 0.004 0.000 0.904 51 D CB -0.190 40.610 40.800 -0.001 0.000 0.901 51 D HN 0.598 nan 8.370 nan 0.000 0.523 52 G N 1.146 109.953 108.800 0.012 0.000 2.390 52 G HA2 -0.303 3.657 3.960 0.000 0.000 0.299 52 G HA3 -0.303 3.657 3.960 0.000 0.000 0.299 52 G C 0.883 175.796 174.900 0.021 0.000 1.002 52 G CA 0.299 45.408 45.100 0.016 0.000 0.979 52 G HN 0.427 nan 8.290 nan 0.000 0.513 53 L N -1.449 119.789 121.223 0.026 0.000 2.388 53 L HA 0.381 4.721 4.340 0.000 0.000 0.209 53 L C 1.225 178.120 176.870 0.042 0.000 1.061 53 L CA 1.035 55.895 54.840 0.034 0.000 0.834 53 L CB 0.462 42.542 42.059 0.036 0.000 1.029 53 L HN 0.550 nan 8.230 nan 0.000 0.473 54 V N -2.099 117.842 119.914 0.044 0.000 2.851 54 V HA 0.558 4.678 4.120 0.000 0.000 0.307 54 V C -0.856 175.260 176.094 0.038 0.000 1.129 54 V CA -0.728 61.600 62.300 0.047 0.000 0.932 54 V CB 2.278 34.138 31.823 0.062 0.000 1.024 54 V HN -0.230 nan 8.190 nan 0.000 0.426 55 V N 4.891 124.824 119.914 0.031 0.000 2.532 55 V HA 0.486 4.606 4.120 0.000 0.000 0.295 55 V C 0.120 176.228 176.094 0.023 0.000 1.041 55 V CA -0.482 61.833 62.300 0.025 0.000 0.926 55 V CB 2.009 33.844 31.823 0.020 0.000 0.992 55 V HN 0.829 nan 8.190 nan 0.000 0.457 56 V N 5.078 125.004 119.914 0.021 0.000 2.284 56 V HA 0.450 4.570 4.120 0.000 0.000 0.260 56 V C 0.800 176.901 176.094 0.013 0.000 1.084 56 V CA -0.454 61.857 62.300 0.018 0.000 0.894 56 V CB 0.589 32.424 31.823 0.020 0.000 1.119 56 V HN 1.004 nan 8.190 nan 0.000 0.484 57 A N 4.102 126.928 122.820 0.010 0.000 2.475 57 A HA 0.265 4.585 4.320 0.000 0.000 0.239 57 A C 1.731 179.318 177.584 0.006 0.000 1.087 57 A CA 0.524 52.566 52.037 0.007 0.000 0.779 57 A CB 0.090 19.093 19.000 0.005 0.000 1.036 57 A HN 0.768 nan 8.150 nan 0.000 0.506 58 S N 0.767 116.470 115.700 0.004 0.000 2.374 58 S HA -0.182 4.288 4.470 0.000 0.000 0.227 58 S C 1.126 175.727 174.600 0.002 0.000 1.037 58 S CA 1.777 59.979 58.200 0.003 0.000 1.024 58 S CB -0.583 62.618 63.200 0.002 0.000 0.861 58 S HN 0.869 nan 8.310 nan 0.000 0.456 59 D N 0.900 121.301 120.400 0.000 0.000 2.407 59 D HA -0.033 4.607 4.640 0.000 0.000 0.234 59 D C 0.666 176.965 176.300 -0.001 0.000 1.029 59 D CA 0.234 54.233 54.000 -0.001 0.000 0.937 59 D CB -0.506 40.292 40.800 -0.003 0.000 0.882 59 D HN 0.394 nan 8.370 nan 0.000 0.531 60 R N -1.282 119.219 120.500 0.001 0.000 3.954 60 R HA -0.170 4.170 4.340 0.000 0.000 0.422 60 R C 0.059 176.360 176.300 0.001 0.000 1.091 60 R CA 1.066 57.167 56.100 0.002 0.000 1.168 60 R CB -2.840 27.461 30.300 0.001 0.000 1.752 60 R HN 0.410 nan 8.270 nan 0.000 0.547 61 S N 0.628 116.328 115.700 -0.000 0.000 2.603 61 S HA 0.532 5.003 4.470 0.000 0.000 0.268 61 S C 0.273 174.875 174.600 0.003 0.000 1.317 61 S CA -0.982 57.217 58.200 -0.002 0.000 1.012 61 S CB 1.308 64.505 63.200 -0.005 0.000 0.926 61 S HN 0.080 nan 8.310 nan 0.000 0.539 62 L N 2.270 123.495 121.223 0.003 0.000 2.265 62 L HA 0.368 4.708 4.340 0.000 0.000 0.288 62 L C 0.261 177.141 176.870 0.016 0.000 1.058 62 L CA 0.274 55.122 54.840 0.014 0.000 0.809 62 L CB 0.584 42.652 42.059 0.015 0.000 1.179 62 L HN 0.736 nan 8.230 nan 0.000 0.429 63 Q N 4.584 124.397 119.800 0.021 0.000 2.431 63 Q HA 0.360 4.700 4.340 0.000 0.000 0.249 63 Q C -0.321 175.699 176.000 0.033 0.000 1.025 63 Q CA -0.374 55.442 55.803 0.022 0.000 0.835 63 Q CB 1.933 30.681 28.738 0.017 0.000 1.207 63 Q HN 0.567 nan 8.270 nan 0.000 0.490 64 M N 2.466 122.091 119.600 0.041 0.000 2.269 64 M HA 0.001 4.481 4.480 0.000 0.000 0.350 64 M C 0.834 177.161 176.300 0.045 0.000 1.429 64 M CA 0.469 55.802 55.300 0.054 0.000 1.063 64 M CB 0.412 33.058 32.600 0.077 0.000 1.841 64 M HN 0.530 nan 8.290 nan 0.000 0.455 65 T N 1.626 116.205 114.554 0.041 0.000 2.828 65 T HA 0.296 4.646 4.350 0.000 0.000 0.290 65 T C -1.677 173.045 174.700 0.037 0.000 1.019 65 T CA -1.611 60.509 62.100 0.033 0.000 1.031 65 T CB 0.643 69.528 68.868 0.028 0.000 1.001 65 T HN 0.460 nan 8.240 nan 0.000 0.531 66 P HA -0.192 nan 4.420 nan 0.000 0.218 66 P C 1.542 178.861 177.300 0.031 0.000 1.154 66 P CA 1.726 64.845 63.100 0.031 0.000 0.872 66 P CB -0.591 31.124 31.700 0.024 0.000 0.790 67 T N -0.502 114.068 114.554 0.027 0.000 2.643 67 T HA -0.106 4.244 4.350 0.000 0.000 0.264 67 T C 2.243 176.960 174.700 0.030 0.000 1.045 67 T CA 1.748 63.862 62.100 0.024 0.000 1.155 67 T CB -1.621 67.259 68.868 0.021 0.000 0.863 67 T HN 0.189 nan 8.240 nan 0.000 0.420 68 G N 1.481 110.303 108.800 0.037 0.000 2.513 68 G HA2 -0.354 3.606 3.960 0.000 0.000 0.219 68 G HA3 -0.354 3.606 3.960 0.000 0.000 0.219 68 G C 1.622 176.555 174.900 0.055 0.000 1.160 68 G CA 1.322 46.450 45.100 0.047 0.000 0.767 68 G HN 0.483 nan 8.290 nan 0.000 0.571 69 R N -0.319 120.219 120.500 0.063 0.000 2.080 69 R HA -0.090 4.250 4.340 0.000 0.000 0.236 69 R C 2.801 179.128 176.300 0.045 0.000 1.137 69 R CA 2.116 58.267 56.100 0.085 0.000 0.943 69 R CB -0.781 29.573 30.300 0.089 0.000 0.846 69 R HN 0.317 nan 8.270 nan 0.000 0.431 70 T N 1.654 116.226 114.554 0.030 0.000 2.721 70 T HA -0.182 4.168 4.350 0.000 0.000 0.268 70 T C 1.651 176.344 174.700 -0.011 0.000 1.038 70 T CA 1.367 63.473 62.100 0.009 0.000 1.145 70 T CB -0.127 68.748 68.868 0.012 0.000 0.858 70 T HN 0.133 nan 8.240 nan 0.000 0.459 71 L N 0.584 121.806 121.223 -0.001 0.000 1.973 71 L HA -0.083 4.257 4.340 0.000 0.000 0.208 71 L C 3.136 179.981 176.870 -0.041 0.000 1.073 71 L CA 1.815 56.652 54.840 -0.006 0.000 0.746 71 L CB -1.371 40.699 42.059 0.018 0.000 0.891 71 L HN 0.283 nan 8.230 nan 0.000 0.433 72 A N 0.304 123.100 122.820 -0.040 0.000 1.940 72 A HA -0.327 3.993 4.320 0.000 0.000 0.221 72 A C 2.338 179.712 177.584 -0.351 0.000 1.190 72 A CA 3.032 54.995 52.037 -0.123 0.000 0.647 72 A CB -1.154 17.839 19.000 -0.012 0.000 0.821 72 A HN 0.627 nan 8.150 nan 0.000 0.457 73 T N -2.668 111.700 114.554 -0.311 0.000 2.867 73 T HA 0.170 4.520 4.350 0.000 0.000 0.268 73 T C 1.905 176.485 174.700 -0.200 0.000 1.057 73 T CA 1.701 63.592 62.100 -0.349 0.000 1.136 73 T CB -0.542 68.229 68.868 -0.162 0.000 0.874 73 T HN 0.655 nan 8.240 nan 0.000 0.466 74 A N 1.603 124.353 122.820 -0.118 0.000 1.855 74 A HA 0.091 4.411 4.320 0.000 0.000 0.215 74 A C 2.666 180.208 177.584 -0.069 0.000 1.191 74 A CA 1.741 53.737 52.037 -0.069 0.000 0.613 74 A CB -1.191 17.786 19.000 -0.038 0.000 0.829 74 A HN 0.422 nan 8.150 nan 0.000 0.442 75 V N -0.519 119.352 119.914 -0.072 0.000 2.282 75 V HA -0.368 3.752 4.120 0.000 0.000 0.249 75 V C 2.568 178.627 176.094 -0.059 0.000 1.057 75 V CA 2.567 64.830 62.300 -0.061 0.000 1.032 75 V CB -0.890 30.912 31.823 -0.034 0.000 0.645 75 V HN 0.571 nan 8.190 nan 0.000 0.447 76 M N -0.286 119.238 119.600 -0.128 0.000 2.073 76 M HA -0.200 4.280 4.480 0.000 0.000 0.258 76 M C 2.249 178.541 176.300 -0.014 0.000 1.070 76 M CA 1.933 57.164 55.300 -0.115 0.000 1.103 76 M CB -0.679 31.738 32.600 -0.304 0.000 1.321 76 M HN 0.132 nan 8.290 nan 0.000 0.405 77 R N -0.482 119.990 120.500 -0.047 0.000 2.097 77 R HA -0.209 4.131 4.340 0.000 0.000 0.236 77 R C 2.197 178.502 176.300 0.008 0.000 1.135 77 R CA 2.227 58.319 56.100 -0.014 0.000 0.934 77 R CB -0.260 30.024 30.300 -0.026 0.000 0.846 77 R HN 0.364 nan 8.270 nan 0.000 0.431 78 K N -1.321 119.079 120.400 -0.001 0.000 2.063 78 K HA -0.244 4.077 4.320 0.000 0.000 0.208 78 K C 2.063 178.666 176.600 0.004 0.000 1.048 78 K CA 1.914 58.201 56.287 0.000 0.000 0.928 78 K CB -0.366 32.123 32.500 -0.019 0.000 0.713 78 K HN 0.334 nan 8.250 nan 0.000 0.442 79 H N 1.134 120.156 119.070 -0.079 0.000 2.265 79 H HA -0.095 4.461 4.556 0.000 0.000 0.295 79 H C 2.015 177.308 175.328 -0.059 0.000 1.084 79 H CA 2.005 57.999 56.048 -0.089 0.000 1.261 79 H CB 0.224 29.934 29.762 -0.087 0.000 1.360 79 H HN 0.062 nan 8.280 nan 0.000 0.487 80 R N 0.102 120.658 120.500 0.094 0.000 2.083 80 R HA -0.135 4.205 4.340 0.000 0.000 0.237 80 R C 2.689 178.966 176.300 -0.039 0.000 1.137 80 R CA 1.554 57.681 56.100 0.047 0.000 0.951 80 R CB -0.779 29.572 30.300 0.085 0.000 0.851 80 R HN 0.374 nan 8.270 nan 0.000 0.434 81 L N 0.648 121.858 121.223 -0.023 0.000 2.042 81 L HA -0.211 4.130 4.340 0.000 0.000 0.210 81 L C 2.775 179.615 176.870 -0.050 0.000 1.076 81 L CA 1.428 56.255 54.840 -0.023 0.000 0.749 81 L CB -0.600 41.459 42.059 0.000 0.000 0.893 81 L HN 0.270 nan 8.230 nan 0.000 0.432 82 A N -0.504 122.267 122.820 -0.081 0.000 1.877 82 A HA -0.237 4.083 4.320 0.000 0.000 0.216 82 A C 2.131 179.567 177.584 -0.247 0.000 1.186 82 A CA 1.642 53.608 52.037 -0.120 0.000 0.620 82 A CB -0.486 18.444 19.000 -0.117 0.000 0.822 82 A HN 0.428 nan 8.150 nan 0.000 0.443 83 E N -0.545 119.484 120.200 -0.284 0.000 2.097 83 E HA -0.230 4.120 4.350 0.000 0.000 0.196 83 E C 2.394 178.896 176.600 -0.162 0.000 1.000 83 E CA 1.349 57.595 56.400 -0.257 0.000 0.804 83 E CB -0.134 29.437 29.700 -0.216 0.000 0.740 83 E HN 0.545 nan 8.360 nan 0.000 0.454 84 R N 0.180 120.615 120.500 -0.109 0.000 2.061 84 R HA -0.142 4.198 4.340 0.000 0.000 0.230 84 R C 2.593 178.849 176.300 -0.073 0.000 1.140 84 R CA 1.131 57.190 56.100 -0.069 0.000 0.940 84 R CB -0.705 29.572 30.300 -0.038 0.000 0.839 84 R HN 0.141 nan 8.270 nan 0.000 0.429 85 L N 1.682 122.866 121.223 -0.066 0.000 2.034 85 L HA -0.230 4.110 4.340 0.000 0.000 0.217 85 L C 1.952 178.772 176.870 -0.084 0.000 1.077 85 L CA 1.787 56.600 54.840 -0.044 0.000 0.769 85 L CB -0.633 41.428 42.059 0.003 0.000 0.890 85 L HN 0.146 nan 8.230 nan 0.000 0.435 86 L N -1.103 120.014 121.223 -0.178 0.000 1.976 86 L HA -0.216 4.124 4.340 0.000 0.000 0.209 86 L C 2.416 179.206 176.870 -0.134 0.000 1.071 86 L CA 2.153 56.858 54.840 -0.225 0.000 0.746 86 L CB -1.220 40.621 42.059 -0.364 0.000 0.890 86 L HN 0.288 nan 8.230 nan 0.000 0.432 87 T N -0.809 113.675 114.554 -0.117 0.000 2.595 87 T HA -0.198 4.152 4.350 0.000 0.000 0.264 87 T C 1.456 176.125 174.700 -0.051 0.000 1.058 87 T CA 1.737 63.792 62.100 -0.075 0.000 1.166 87 T CB -0.307 68.523 68.868 -0.063 0.000 0.863 87 T HN 0.293 nan 8.240 nan 0.000 0.415 88 D N 0.770 121.144 120.400 -0.043 0.000 2.120 88 D HA -0.053 4.587 4.640 0.000 0.000 0.191 88 D C 2.140 178.428 176.300 -0.021 0.000 0.994 88 D CA 1.168 55.152 54.000 -0.027 0.000 0.838 88 D CB -0.418 40.370 40.800 -0.021 0.000 0.976 88 D HN 0.374 nan 8.370 nan 0.000 0.447 89 I N 0.459 121.018 120.570 -0.018 0.000 2.188 89 I HA -0.128 4.042 4.170 0.000 0.000 0.237 89 I C 2.169 178.282 176.117 -0.007 0.000 1.073 89 I CA 0.433 61.729 61.300 -0.006 0.000 1.359 89 I CB -0.330 37.673 38.000 0.006 0.000 1.083 89 I HN -0.043 nan 8.210 nan 0.000 0.412 90 I N 1.718 122.280 120.570 -0.013 0.000 2.530 90 I HA -0.146 4.024 4.170 0.000 0.000 0.257 90 I C 1.809 177.912 176.117 -0.023 0.000 1.179 90 I CA 1.281 62.575 61.300 -0.011 0.000 1.440 90 I CB -2.210 35.772 38.000 -0.031 0.000 1.087 90 I HN 0.584 nan 8.210 nan 0.000 0.440 91 G N 1.972 110.753 108.800 -0.033 0.000 2.283 91 G HA2 -0.295 3.665 3.960 0.000 0.000 0.280 91 G HA3 -0.295 3.665 3.960 0.000 0.000 0.280 91 G C 0.232 175.110 174.900 -0.037 0.000 1.029 91 G CA 0.611 45.693 45.100 -0.031 0.000 0.840 91 G HN 0.437 nan 8.290 nan 0.000 0.505 92 L N -0.050 121.138 121.223 -0.058 0.000 2.473 92 L HA 0.561 4.901 4.340 0.000 0.000 0.268 92 L C 0.669 177.508 176.870 -0.053 0.000 1.215 92 L CA -0.380 54.423 54.840 -0.061 0.000 0.823 92 L CB 0.655 42.652 42.059 -0.102 0.000 1.099 92 L HN 0.207 nan 8.230 nan 0.000 0.483 93 D N 3.032 123.408 120.400 -0.040 0.000 2.451 93 D HA -0.094 4.547 4.640 0.000 0.000 0.254 93 D C 1.424 177.703 176.300 -0.036 0.000 1.204 93 D CA 0.250 54.232 54.000 -0.030 0.000 0.896 93 D CB 0.341 41.128 40.800 -0.020 0.000 1.136 93 D HN 0.565 nan 8.370 nan 0.000 0.499 94 I N 4.387 124.938 120.570 -0.031 0.000 2.367 94 I HA -0.313 3.857 4.170 0.000 0.000 0.256 94 I C 1.293 177.400 176.117 -0.018 0.000 1.132 94 I CA 1.281 62.565 61.300 -0.028 0.000 1.397 94 I CB -0.361 37.627 38.000 -0.021 0.000 1.074 94 I HN 0.567 nan 8.210 nan 0.000 0.435 95 N N 0.713 119.405 118.700 -0.013 0.000 2.409 95 N HA -0.108 4.632 4.740 0.000 0.000 0.179 95 N C 1.062 176.575 175.510 0.005 0.000 1.032 95 N CA 0.691 53.739 53.050 -0.003 0.000 0.898 95 N CB 0.083 38.568 38.487 -0.003 0.000 0.971 95 N HN 0.540 nan 8.380 nan 0.000 0.441 96 K N 0.479 120.873 120.400 -0.010 0.000 2.358 96 K HA 0.204 4.524 4.320 0.000 0.000 0.200 96 K C 1.607 178.179 176.600 -0.047 0.000 1.030 96 K CA 0.024 56.303 56.287 -0.014 0.000 1.097 96 K CB 0.618 33.105 32.500 -0.022 0.000 0.862 96 K HN -0.106 nan 8.250 nan 0.000 0.534 97 V N 1.217 121.097 119.914 -0.057 0.000 2.407 97 V HA -0.268 3.852 4.120 0.000 0.000 0.248 97 V C 2.251 178.275 176.094 -0.117 0.000 1.055 97 V CA 2.031 64.259 62.300 -0.120 0.000 1.049 97 V CB -0.617 31.146 31.823 -0.101 0.000 0.662 97 V HN 0.406 nan 8.190 nan 0.000 0.455 98 H N 0.848 119.862 119.070 -0.094 0.000 2.326 98 H HA -0.142 4.414 4.556 0.000 0.000 0.301 98 H C 1.900 177.216 175.328 -0.020 0.000 1.081 98 H CA 2.134 58.156 56.048 -0.045 0.000 1.334 98 H CB -0.167 29.618 29.762 0.038 0.000 1.385 98 H HN 0.472 nan 8.280 nan 0.000 0.504 99 D N -0.217 120.202 120.400 0.031 0.000 2.348 99 D HA -0.083 4.557 4.640 0.000 0.000 0.216 99 D C 1.770 178.040 176.300 -0.050 0.000 0.970 99 D CA 0.564 54.569 54.000 0.009 0.000 0.889 99 D CB 0.178 41.013 40.800 0.058 0.000 0.912 99 D HN 0.440 nan 8.370 nan 0.000 0.524 100 E N 0.169 120.277 120.200 -0.153 0.000 2.099 100 E HA 0.080 4.430 4.350 0.000 0.000 0.191 100 E C 2.165 178.548 176.600 -0.361 0.000 0.962 100 E CA 0.461 56.712 56.400 -0.249 0.000 0.826 100 E CB -0.073 29.370 29.700 -0.427 0.000 0.788 100 E HN 0.205 nan 8.360 nan 0.000 0.461 101 A N 1.909 124.459 122.820 -0.449 0.000 1.908 101 A HA -0.230 4.090 4.320 0.000 0.000 0.218 101 A C 1.932 179.370 177.584 -0.243 0.000 1.181 101 A CA 1.962 53.720 52.037 -0.465 0.000 0.627 101 A CB -0.625 17.942 19.000 -0.720 0.000 0.818 101 A HN 0.157 nan 8.150 nan 0.000 0.445 102 D N -0.883 119.402 120.400 -0.192 0.000 2.271 102 D HA -0.152 4.488 4.640 0.000 0.000 0.207 102 D C 2.073 178.467 176.300 0.157 0.000 0.983 102 D CA 1.144 55.154 54.000 0.015 0.000 0.878 102 D CB -0.093 40.712 40.800 0.007 0.000 0.920 102 D HN 0.527 nan 8.370 nan 0.000 0.479 103 R N -1.535 119.068 120.500 0.172 0.000 2.121 103 R HA 0.018 4.358 4.340 0.000 0.000 0.206 103 R C 2.106 178.606 176.300 0.334 0.000 1.094 103 R CA 0.242 56.533 56.100 0.319 0.000 1.055 103 R CB -0.189 30.300 30.300 0.316 0.000 0.964 103 R HN 0.186 nan 8.270 nan 0.000 0.473 104 W N 2.639 123.908 121.300 -0.052 0.000 2.387 104 W HA -0.144 4.516 4.660 0.000 0.000 0.272 104 W C 1.803 178.240 176.519 -0.137 0.000 1.224 104 W CA 1.150 58.449 57.345 -0.076 0.000 1.210 104 W CB -0.526 28.882 29.460 -0.087 0.000 1.125 104 W HN 0.305 nan 8.180 nan 0.000 0.572 105 E N -1.082 119.093 120.200 -0.041 0.000 2.110 105 E HA -0.233 4.117 4.350 0.000 0.000 0.193 105 E C 1.554 177.973 176.600 -0.302 0.000 0.988 105 E CA 1.712 57.974 56.400 -0.231 0.000 0.804 105 E CB -0.938 28.547 29.700 -0.358 0.000 0.745 105 E HN 0.371 nan 8.360 nan 0.000 0.458 106 H N -0.236 118.878 119.070 0.073 0.000 2.535 106 H HA 0.138 4.694 4.556 0.000 0.000 0.273 106 H C 1.690 177.025 175.328 0.012 0.000 0.983 106 H CA 0.655 56.726 56.048 0.038 0.000 1.238 106 H CB 0.572 30.356 29.762 0.037 0.000 1.412 106 H HN 0.098 nan 8.280 nan 0.000 0.562 107 V N 0.713 120.660 119.914 0.056 0.000 3.661 107 V HA 0.094 4.214 4.120 0.000 0.000 0.271 107 V C 0.832 176.895 176.094 -0.051 0.000 1.315 107 V CA 0.037 62.331 62.300 -0.010 0.000 1.072 107 V CB 0.229 32.015 31.823 -0.062 0.000 0.830 107 V HN 0.175 nan 8.190 nan 0.000 0.443 108 M N 1.233 120.816 119.600 -0.030 0.000 2.235 108 M HA 0.323 4.803 4.480 0.000 0.000 0.351 108 M C 0.516 176.805 176.300 -0.019 0.000 1.178 108 M CA 0.140 55.425 55.300 -0.026 0.000 1.143 108 M CB 1.156 33.767 32.600 0.019 0.000 1.530 108 M HN 0.355 nan 8.290 nan 0.000 0.461 109 S N 2.511 118.197 115.700 -0.022 0.000 2.693 109 S HA 0.299 4.769 4.470 0.000 0.000 0.276 109 S C 0.252 174.846 174.600 -0.009 0.000 1.192 109 S CA -0.807 57.383 58.200 -0.016 0.000 0.994 109 S CB 1.061 64.248 63.200 -0.021 0.000 1.012 109 S HN 0.746 nan 8.310 nan 0.000 0.550 110 D N 0.576 120.972 120.400 -0.007 0.000 2.117 110 D HA -0.064 4.576 4.640 0.000 0.000 0.198 110 D C 1.778 178.076 176.300 -0.004 0.000 0.982 110 D CA 0.937 54.935 54.000 -0.005 0.000 0.828 110 D CB -0.289 40.508 40.800 -0.004 0.000 0.967 110 D HN 0.602 nan 8.370 nan 0.000 0.464 111 E N 0.757 120.954 120.200 -0.006 0.000 2.049 111 E HA -0.136 4.214 4.350 0.000 0.000 0.198 111 E C 2.230 178.828 176.600 -0.003 0.000 1.007 111 E CA 0.543 56.940 56.400 -0.005 0.000 0.809 111 E CB -0.360 29.336 29.700 -0.008 0.000 0.749 111 E HN 0.088 nan 8.360 nan 0.000 0.450 112 V N 1.251 121.163 119.914 -0.004 0.000 2.490 112 V HA -0.201 3.919 4.120 0.000 0.000 0.250 112 V C 2.470 178.569 176.094 0.009 0.000 1.061 112 V CA 1.879 64.180 62.300 0.002 0.000 1.064 112 V CB -0.396 31.426 31.823 -0.002 0.000 0.670 112 V HN 0.316 nan 8.190 nan 0.000 0.461 113 E N 0.165 120.369 120.200 0.006 0.000 2.005 113 E HA -0.257 4.093 4.350 0.000 0.000 0.198 113 E C 2.541 179.145 176.600 0.006 0.000 1.010 113 E CA 1.184 57.589 56.400 0.007 0.000 0.825 113 E CB -0.127 29.574 29.700 0.002 0.000 0.769 113 E HN 0.223 nan 8.360 nan 0.000 0.456 114 R N 0.582 121.084 120.500 0.004 0.000 2.139 114 R HA -0.118 4.222 4.340 0.000 0.000 0.243 114 R C 2.291 178.594 176.300 0.005 0.000 1.145 114 R CA 0.934 57.036 56.100 0.004 0.000 0.976 114 R CB -0.591 29.710 30.300 0.002 0.000 0.866 114 R HN 0.163 nan 8.270 nan 0.000 0.449 115 R N 0.101 120.604 120.500 0.006 0.000 2.057 115 R HA -0.044 4.296 4.340 0.000 0.000 0.229 115 R C 2.145 178.451 176.300 0.010 0.000 1.136 115 R CA 0.838 56.943 56.100 0.007 0.000 0.952 115 R CB -0.736 29.568 30.300 0.006 0.000 0.848 115 R HN 0.110 nan 8.270 nan 0.000 0.430 116 L N 0.645 121.876 121.223 0.014 0.000 2.191 116 L HA -0.095 4.245 4.340 0.000 0.000 0.212 116 L C 2.361 179.238 176.870 0.011 0.000 1.103 116 L CA 1.013 55.862 54.840 0.016 0.000 0.769 116 L CB -0.642 41.432 42.059 0.024 0.000 0.908 116 L HN -0.072 nan 8.230 nan 0.000 0.438 117 V N -0.720 119.200 119.914 0.009 0.000 2.380 117 V HA -0.352 3.768 4.120 0.000 0.000 0.251 117 V C 2.324 178.422 176.094 0.007 0.000 1.063 117 V CA 1.914 64.219 62.300 0.008 0.000 1.055 117 V CB -0.233 31.594 31.823 0.007 0.000 0.657 117 V HN 0.535 nan 8.190 nan 0.000 0.455 118 K N -1.266 119.138 120.400 0.007 0.000 2.107 118 K HA 0.039 4.359 4.320 0.000 0.000 0.211 118 K C 1.909 178.513 176.600 0.006 0.000 1.024 118 K CA 1.042 57.332 56.287 0.006 0.000 0.953 118 K CB -0.717 31.786 32.500 0.005 0.000 0.831 118 K HN 0.201 nan 8.250 nan 0.000 0.454 119 V N 2.648 122.567 119.914 0.007 0.000 2.242 119 V HA -0.265 3.855 4.120 0.000 0.000 0.257 119 V C 1.729 177.828 176.094 0.008 0.000 1.073 119 V CA 1.471 63.776 62.300 0.008 0.000 1.058 119 V CB -0.677 31.153 31.823 0.011 0.000 0.664 119 V HN 0.251 nan 8.190 nan 0.000 0.451 120 L N 0.000 121.228 121.223 0.008 0.000 2.949 120 L HA 0.000 4.340 4.340 0.000 0.000 0.249 120 L CA 0.000 54.843 54.840 0.005 0.000 0.813 120 L CB 0.000 42.062 42.059 0.004 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502