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 1jj2_1_F DATA FIRST_RESID 1 DATA SEQUENCE PVYVDFDVPA DLEDDALEAL EVARDTGAVK KGTNETTKSI ERGSAELVFV DATA SEQUENCE AEDVQPEEIV MHIPELADEK GVPFIFVEQQ DDLGHAAGLE VGSAAAAVTD DATA SEQUENCE AGAAATVLEE IADKVEELR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.047 177.300 -0.422 0.000 1.155 1 P CA 0.000 62.777 63.100 -0.539 0.000 0.800 1 P CB 0.000 31.505 31.700 -0.324 0.000 0.726 2 V N -0.502 119.220 119.914 -0.320 0.000 2.719 2 V HA -0.054 4.066 4.120 0.000 0.000 0.252 2 V C 1.929 177.976 176.094 -0.079 0.000 1.065 2 V CA 1.860 64.084 62.300 -0.126 0.000 1.086 2 V CB -1.232 30.588 31.823 -0.006 0.000 0.700 2 V HN 0.473 nan 8.190 nan 0.000 0.467 3 Y N -0.179 120.061 120.300 -0.100 0.000 2.457 3 Y HA 0.696 5.246 4.550 0.000 0.000 0.263 3 Y C 0.554 176.384 175.900 -0.117 0.000 1.164 3 Y CA -0.887 57.169 58.100 -0.073 0.000 1.274 3 Y CB -0.717 37.709 38.460 -0.057 0.000 1.097 3 Y HN 0.029 nan 8.280 nan 0.000 0.523 4 V N 2.862 122.433 119.914 -0.572 0.000 2.333 4 V HA 0.161 4.281 4.120 0.000 0.000 0.274 4 V C -0.220 175.699 176.094 -0.292 0.000 1.028 4 V CA -0.487 61.382 62.300 -0.719 0.000 0.851 4 V CB 1.274 32.440 31.823 -1.095 0.000 1.000 4 V HN 0.316 nan 8.190 nan 0.000 0.456 5 D N 3.910 124.262 120.400 -0.079 0.000 2.398 5 D HA 0.190 4.830 4.640 0.000 0.000 0.210 5 D C -0.151 176.252 176.300 0.171 0.000 1.094 5 D CA 0.631 54.670 54.000 0.065 0.000 0.839 5 D CB 0.855 41.776 40.800 0.201 0.000 0.963 5 D HN 0.539 nan 8.370 nan 0.000 0.506 6 F N -0.426 119.634 119.950 0.184 0.000 2.641 6 F HA 0.520 5.047 4.527 -0.000 0.000 0.308 6 F C -1.289 174.598 175.800 0.145 0.000 1.105 6 F CA -1.545 56.535 58.000 0.134 0.000 0.964 6 F CB 1.102 40.171 39.000 0.115 0.000 1.294 6 F HN -0.424 nan 8.300 nan 0.000 0.442 7 D N 1.746 122.341 120.400 0.326 0.000 2.232 7 D HA 0.505 5.145 4.640 0.000 0.000 0.242 7 D C -1.087 175.388 176.300 0.291 0.000 1.093 7 D CA -0.265 53.865 54.000 0.217 0.000 0.845 7 D CB 2.014 42.874 40.800 0.100 0.000 1.124 7 D HN 0.541 nan 8.370 nan 0.000 0.467 8 V N 6.208 126.289 119.914 0.278 0.000 2.368 8 V HA 0.303 4.423 4.120 0.000 0.000 0.266 8 V C -1.833 174.340 176.094 0.132 0.000 1.045 8 V CA -1.496 60.942 62.300 0.230 0.000 0.899 8 V CB 0.997 32.979 31.823 0.265 0.000 1.006 8 V HN 0.612 nan 8.190 nan 0.000 0.470 9 P HA 0.072 nan 4.420 nan 0.000 0.266 9 P C 0.871 178.208 177.300 0.062 0.000 1.195 9 P CA 0.243 63.380 63.100 0.062 0.000 0.768 9 P CB 0.790 32.515 31.700 0.042 0.000 0.838 10 A N 3.668 126.520 122.820 0.053 0.000 1.896 10 A HA -0.290 4.030 4.320 0.000 0.000 0.220 10 A C 1.795 179.410 177.584 0.053 0.000 1.206 10 A CA 2.217 54.285 52.037 0.053 0.000 0.647 10 A CB -1.271 17.753 19.000 0.041 0.000 0.828 10 A HN 0.588 nan 8.150 nan 0.000 0.455 11 D N -0.477 119.948 120.400 0.042 0.000 2.144 11 D HA -0.135 4.505 4.640 0.000 0.000 0.199 11 D C 1.942 178.267 176.300 0.041 0.000 0.984 11 D CA 1.204 55.226 54.000 0.038 0.000 0.834 11 D CB -0.291 40.525 40.800 0.027 0.000 0.955 11 D HN 0.489 nan 8.370 nan 0.000 0.465 12 L N 0.950 122.198 121.223 0.041 0.000 2.056 12 L HA -0.166 4.174 4.340 0.000 0.000 0.207 12 L C 2.517 179.422 176.870 0.058 0.000 1.078 12 L CA 1.255 56.116 54.840 0.036 0.000 0.749 12 L CB -0.126 41.949 42.059 0.027 0.000 0.901 12 L HN -0.030 nan 8.230 nan 0.000 0.433 13 E N -0.211 120.038 120.200 0.080 0.000 2.110 13 E HA -0.269 4.081 4.350 0.000 0.000 0.193 13 E C 1.590 178.264 176.600 0.123 0.000 0.988 13 E CA 1.633 58.102 56.400 0.114 0.000 0.804 13 E CB 0.049 29.822 29.700 0.121 0.000 0.745 13 E HN 0.518 nan 8.360 nan 0.000 0.458 14 D N 0.816 121.272 120.400 0.092 0.000 2.097 14 D HA -0.158 4.482 4.640 0.000 0.000 0.195 14 D C 1.578 177.931 176.300 0.088 0.000 0.989 14 D CA 1.124 55.175 54.000 0.085 0.000 0.827 14 D CB -0.298 40.539 40.800 0.062 0.000 0.966 14 D HN 0.264 nan 8.370 nan 0.000 0.456 15 D N 0.919 121.364 120.400 0.074 0.000 2.123 15 D HA -0.123 4.517 4.640 0.000 0.000 0.196 15 D C 2.044 178.407 176.300 0.105 0.000 0.992 15 D CA 1.112 55.153 54.000 0.069 0.000 0.833 15 D CB -0.232 40.595 40.800 0.045 0.000 0.954 15 D HN 0.123 nan 8.370 nan 0.000 0.455 16 A N 0.935 123.838 122.820 0.138 0.000 1.858 16 A HA -0.142 4.178 4.320 0.000 0.000 0.216 16 A C 2.462 180.279 177.584 0.388 0.000 1.190 16 A CA 1.031 53.221 52.037 0.255 0.000 0.617 16 A CB -0.909 18.213 19.000 0.203 0.000 0.827 16 A HN 0.189 nan 8.150 nan 0.000 0.443 17 L N -0.783 120.612 121.223 0.287 0.000 2.012 17 L HA -0.249 4.091 4.340 0.000 0.000 0.210 17 L C 2.667 179.580 176.870 0.071 0.000 1.073 17 L CA 1.881 56.811 54.840 0.151 0.000 0.748 17 L CB -0.750 41.380 42.059 0.120 0.000 0.891 17 L HN 0.493 nan 8.230 nan 0.000 0.431 18 E N 0.076 120.325 120.200 0.082 0.000 2.065 18 E HA -0.302 4.048 4.350 0.000 0.000 0.201 18 E C 2.265 178.892 176.600 0.044 0.000 1.016 18 E CA 1.448 57.879 56.400 0.051 0.000 0.818 18 E CB -0.254 29.478 29.700 0.052 0.000 0.749 18 E HN 0.531 nan 8.360 nan 0.000 0.453 19 A N 1.021 123.889 122.820 0.080 0.000 1.908 19 A HA -0.197 4.123 4.320 0.000 0.000 0.218 19 A C 2.166 179.782 177.584 0.054 0.000 1.181 19 A CA 1.266 53.353 52.037 0.083 0.000 0.627 19 A CB -0.578 18.502 19.000 0.133 0.000 0.818 19 A HN 0.241 nan 8.150 nan 0.000 0.445 20 L N 0.277 121.514 121.223 0.023 0.000 2.046 20 L HA -0.175 4.165 4.340 0.000 0.000 0.208 20 L C 2.211 179.011 176.870 -0.117 0.000 1.077 20 L CA 2.472 57.227 54.840 -0.143 0.000 0.747 20 L CB -0.702 41.080 42.059 -0.461 0.000 0.896 20 L HN 0.546 nan 8.230 nan 0.000 0.432 21 E N -0.702 119.446 120.200 -0.087 0.000 2.077 21 E HA -0.197 4.153 4.350 0.000 0.000 0.193 21 E C 2.100 178.668 176.600 -0.054 0.000 0.989 21 E CA 1.727 58.078 56.400 -0.082 0.000 0.800 21 E CB -0.379 29.282 29.700 -0.064 0.000 0.746 21 E HN 0.594 nan 8.360 nan 0.000 0.452 22 V N -1.500 118.397 119.914 -0.027 0.000 3.141 22 V HA 0.072 4.192 4.120 0.000 0.000 0.265 22 V C 2.042 178.126 176.094 -0.015 0.000 1.126 22 V CA 1.255 63.546 62.300 -0.015 0.000 1.141 22 V CB -0.267 31.556 31.823 0.000 0.000 0.743 22 V HN 0.174 nan 8.190 nan 0.000 0.492 23 A N 2.411 125.218 122.820 -0.022 0.000 1.930 23 A HA -0.049 4.271 4.320 0.000 0.000 0.215 23 A C 2.412 179.977 177.584 -0.030 0.000 1.176 23 A CA 1.355 53.382 52.037 -0.017 0.000 0.632 23 A CB -0.409 18.583 19.000 -0.013 0.000 0.819 23 A HN 0.722 nan 8.150 nan 0.000 0.445 24 R N -0.249 120.221 120.500 -0.051 0.000 2.148 24 R HA -0.038 4.302 4.340 0.000 0.000 0.227 24 R C 0.907 177.184 176.300 -0.038 0.000 1.103 24 R CA 1.568 57.636 56.100 -0.052 0.000 0.983 24 R CB -0.455 29.800 30.300 -0.075 0.000 0.874 24 R HN 0.352 nan 8.270 nan 0.000 0.451 25 D N 0.363 120.743 120.400 -0.035 0.000 2.201 25 D HA -0.022 4.618 4.640 0.000 0.000 0.209 25 D C 1.483 177.773 176.300 -0.017 0.000 0.961 25 D CA 1.538 55.523 54.000 -0.026 0.000 0.861 25 D CB 0.034 40.819 40.800 -0.025 0.000 0.997 25 D HN 0.237 nan 8.370 nan 0.000 0.486 26 T N -0.214 114.332 114.554 -0.013 0.000 3.010 26 T HA 0.190 4.540 4.350 0.000 0.000 0.252 26 T C 1.213 175.911 174.700 -0.005 0.000 1.047 26 T CA 0.772 62.868 62.100 -0.007 0.000 1.140 26 T CB 0.476 69.342 68.868 -0.003 0.000 0.885 26 T HN 0.141 nan 8.240 nan 0.000 0.464 27 G N 0.670 109.466 108.800 -0.005 0.000 3.175 27 G HA2 0.717 4.677 3.960 0.000 0.000 0.153 27 G HA3 0.717 4.677 3.960 0.000 0.000 0.153 27 G C -1.265 173.632 174.900 -0.005 0.000 1.216 27 G CA -0.151 44.948 45.100 -0.002 0.000 0.943 27 G HN 0.482 nan 8.290 nan 0.000 0.611 28 A N -1.007 121.812 122.820 -0.002 0.000 2.414 28 A HA 0.775 5.095 4.320 0.000 0.000 0.306 28 A C -0.747 176.834 177.584 -0.005 0.000 1.054 28 A CA -0.297 51.738 52.037 -0.005 0.000 0.724 28 A CB 1.753 20.753 19.000 0.000 0.000 1.267 28 A HN 1.946 nan 8.150 nan 0.000 0.418 29 V N -1.044 118.861 119.914 -0.015 0.000 2.971 29 V HA 0.793 4.913 4.120 0.000 0.000 0.309 29 V C -1.243 174.840 176.094 -0.018 0.000 1.130 29 V CA -1.165 61.122 62.300 -0.021 0.000 0.964 29 V CB 2.101 33.889 31.823 -0.058 0.000 1.029 29 V HN 0.686 nan 8.190 nan 0.000 0.427 30 K N 2.663 123.058 120.400 -0.008 0.000 2.274 30 K HA 0.591 4.911 4.320 0.000 0.000 0.262 30 K C -0.872 175.723 176.600 -0.010 0.000 0.961 30 K CA -0.399 55.887 56.287 -0.003 0.000 0.833 30 K CB 2.018 34.525 32.500 0.012 0.000 1.102 30 K HN 0.883 nan 8.250 nan 0.000 0.436 31 K N 0.676 121.068 120.400 -0.013 0.000 2.244 31 K HA 0.719 5.039 4.320 0.000 0.000 0.260 31 K C -0.048 176.552 176.600 -0.000 0.000 0.951 31 K CA -0.967 55.311 56.287 -0.015 0.000 0.826 31 K CB 1.686 34.171 32.500 -0.025 0.000 1.108 31 K HN 0.724 nan 8.250 nan 0.000 0.433 32 G N 1.065 109.870 108.800 0.007 0.000 2.770 32 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 32 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 32 G C 0.348 175.261 174.900 0.022 0.000 1.180 32 G CA -0.655 44.453 45.100 0.014 0.000 0.767 32 G HN 0.456 nan 8.290 nan 0.000 0.646 33 T N 1.178 115.748 114.554 0.026 0.000 2.788 33 T HA -0.170 4.180 4.350 0.000 0.000 0.268 33 T C 2.286 177.019 174.700 0.054 0.000 1.044 33 T CA 1.922 64.045 62.100 0.038 0.000 1.139 33 T CB -0.177 68.720 68.868 0.048 0.000 0.867 33 T HN 0.592 nan 8.240 nan 0.000 0.454 34 N N 1.103 119.826 118.700 0.038 0.000 2.106 34 N HA -0.074 4.666 4.740 0.000 0.000 0.188 34 N C 1.813 177.343 175.510 0.032 0.000 1.029 34 N CA 1.302 54.372 53.050 0.034 0.000 0.848 34 N CB -0.128 38.368 38.487 0.015 0.000 1.007 34 N HN 0.470 nan 8.380 nan 0.000 0.423 35 E N -1.070 119.144 120.200 0.023 0.000 2.204 35 E HA -0.093 4.257 4.350 0.000 0.000 0.194 35 E C 1.513 178.128 176.600 0.026 0.000 0.989 35 E CA 1.154 57.566 56.400 0.020 0.000 0.824 35 E CB -0.028 29.680 29.700 0.013 0.000 0.756 35 E HN 0.399 nan 8.360 nan 0.000 0.477 36 T N 0.392 114.964 114.554 0.030 0.000 2.770 36 T HA -0.112 4.238 4.350 0.000 0.000 0.263 36 T C 2.017 176.736 174.700 0.032 0.000 1.039 36 T CA 1.583 63.702 62.100 0.032 0.000 1.142 36 T CB -0.374 68.511 68.868 0.028 0.000 0.868 36 T HN 0.165 nan 8.240 nan 0.000 0.435 37 T N 2.399 116.983 114.554 0.050 0.000 2.699 37 T HA -0.135 4.215 4.350 0.000 0.000 0.268 37 T C 1.926 176.657 174.700 0.052 0.000 1.036 37 T CA 1.226 63.372 62.100 0.076 0.000 1.147 37 T CB -0.247 68.721 68.868 0.166 0.000 0.862 37 T HN 0.451 nan 8.240 nan 0.000 0.446 38 K N 0.933 121.358 120.400 0.040 0.000 2.211 38 K HA 0.014 4.334 4.320 0.000 0.000 0.203 38 K C 2.729 179.345 176.600 0.026 0.000 1.050 38 K CA 1.017 57.321 56.287 0.029 0.000 0.945 38 K CB -0.108 32.405 32.500 0.021 0.000 0.732 38 K HN 0.206 nan 8.250 nan 0.000 0.451 39 S N 1.610 117.326 115.700 0.027 0.000 2.345 39 S HA -0.080 4.390 4.470 0.000 0.000 0.220 39 S C 1.995 176.612 174.600 0.028 0.000 1.031 39 S CA 1.030 59.247 58.200 0.027 0.000 0.996 39 S CB -0.229 62.990 63.200 0.033 0.000 0.882 39 S HN 0.202 nan 8.310 nan 0.000 0.445 40 I N 1.776 122.363 120.570 0.028 0.000 2.248 40 I HA -0.242 3.928 4.170 0.000 0.000 0.248 40 I C 2.411 178.543 176.117 0.026 0.000 1.107 40 I CA 1.396 62.712 61.300 0.026 0.000 1.373 40 I CB -0.509 37.500 38.000 0.015 0.000 1.055 40 I HN 0.382 nan 8.210 nan 0.000 0.418 41 E N 0.587 120.804 120.200 0.027 0.000 2.112 41 E HA -0.121 4.229 4.350 0.000 0.000 0.190 41 E C 2.119 178.731 176.600 0.020 0.000 0.979 41 E CA 0.672 57.087 56.400 0.025 0.000 0.814 41 E CB -0.029 29.686 29.700 0.026 0.000 0.762 41 E HN 0.455 nan 8.360 nan 0.000 0.460 42 R N -0.345 120.166 120.500 0.020 0.000 2.313 42 R HA 0.071 4.411 4.340 0.000 0.000 0.199 42 R C 1.262 177.572 176.300 0.017 0.000 0.958 42 R CA 0.523 56.633 56.100 0.016 0.000 1.047 42 R CB 0.382 30.691 30.300 0.015 0.000 0.955 42 R HN 0.278 nan 8.270 nan 0.000 0.481 43 G N 0.582 109.394 108.800 0.020 0.000 2.184 43 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 43 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 43 G C 0.953 175.865 174.900 0.020 0.000 0.975 43 G CA 0.785 45.897 45.100 0.020 0.000 0.642 43 G HN 0.478 nan 8.290 nan 0.000 0.536 44 S N -0.364 115.348 115.700 0.020 0.000 2.603 44 S HA 0.590 5.060 4.470 0.000 0.000 0.229 44 S C 1.217 175.833 174.600 0.027 0.000 0.972 44 S CA 1.203 59.415 58.200 0.021 0.000 0.935 44 S CB 0.169 63.380 63.200 0.018 0.000 0.769 44 S HN 1.875 nan 8.310 nan 0.000 0.536 45 A N 0.769 123.608 122.820 0.032 0.000 2.331 45 A HA 0.604 4.924 4.320 0.000 0.000 0.283 45 A C 0.670 178.280 177.584 0.042 0.000 1.142 45 A CA -0.605 51.458 52.037 0.043 0.000 0.812 45 A CB 0.630 19.659 19.000 0.049 0.000 1.074 45 A HN 0.422 nan 8.150 nan 0.000 0.497 46 E N 0.374 120.605 120.200 0.050 0.000 2.290 46 E HA 0.267 4.617 4.350 0.000 0.000 0.199 46 E C -0.780 175.845 176.600 0.043 0.000 0.912 46 E CA 0.250 56.675 56.400 0.040 0.000 0.924 46 E CB 0.566 30.290 29.700 0.038 0.000 0.901 46 E HN 0.503 nan 8.360 nan 0.000 0.487 47 L N 0.823 122.093 121.223 0.079 0.000 2.562 47 L HA 0.317 4.657 4.340 0.000 0.000 0.266 47 L C -1.470 175.498 176.870 0.163 0.000 0.949 47 L CA -1.003 53.877 54.840 0.068 0.000 0.879 47 L CB 1.966 44.058 42.059 0.056 0.000 1.278 47 L HN -0.129 nan 8.230 nan 0.000 0.404 48 V N 0.923 120.904 119.914 0.112 0.000 2.513 48 V HA 0.692 4.812 4.120 0.000 0.000 0.299 48 V C -0.693 175.503 176.094 0.169 0.000 1.035 48 V CA -0.477 61.947 62.300 0.205 0.000 0.889 48 V CB 1.524 33.418 31.823 0.119 0.000 0.988 48 V HN 0.537 nan 8.190 nan 0.000 0.440 49 F N 2.794 122.777 119.950 0.056 0.000 2.443 49 F HA 0.805 5.332 4.527 -0.000 0.000 0.335 49 F C 0.133 175.985 175.800 0.086 0.000 1.104 49 F CA -0.978 57.069 58.000 0.079 0.000 1.013 49 F CB 2.152 41.196 39.000 0.073 0.000 1.136 49 F HN 0.386 nan 8.300 nan 0.000 0.470 50 V N 2.848 122.949 119.914 0.312 0.000 2.525 50 V HA 0.682 4.802 4.120 0.000 0.000 0.299 50 V C -0.013 176.318 176.094 0.396 0.000 1.034 50 V CA -1.160 61.324 62.300 0.305 0.000 0.863 50 V CB 1.434 33.450 31.823 0.322 0.000 0.999 50 V HN 0.977 nan 8.190 nan 0.000 0.423 51 A N 3.434 126.414 122.820 0.267 0.000 2.386 51 A HA 0.484 4.804 4.320 0.000 0.000 0.246 51 A C 0.715 178.440 177.584 0.235 0.000 1.089 51 A CA 0.016 52.187 52.037 0.224 0.000 0.790 51 A CB 0.292 19.380 19.000 0.148 0.000 1.042 51 A HN 0.927 nan 8.150 nan 0.000 0.497 52 E N -0.589 119.686 120.200 0.126 0.000 2.526 52 E HA -0.005 4.345 4.350 0.000 0.000 0.208 52 E C -0.541 176.063 176.600 0.007 0.000 0.997 52 E CA 0.296 56.697 56.400 0.002 0.000 0.961 52 E CB 0.362 29.972 29.700 -0.150 0.000 1.030 52 E HN 0.799 nan 8.360 nan 0.000 0.483 53 D N 0.699 121.130 120.400 0.052 0.000 2.615 53 D HA 0.033 4.673 4.640 0.000 0.000 0.236 53 D C 0.055 176.392 176.300 0.061 0.000 1.233 53 D CA -0.295 53.727 54.000 0.036 0.000 0.829 53 D CB 0.006 40.823 40.800 0.028 0.000 1.024 53 D HN -0.196 nan 8.370 nan 0.000 0.490 54 V N 0.950 120.928 119.914 0.107 0.000 2.488 54 V HA 0.268 4.388 4.120 0.000 0.000 0.277 54 V C 0.196 176.341 176.094 0.085 0.000 1.046 54 V CA -0.164 62.193 62.300 0.095 0.000 0.986 54 V CB 1.181 33.064 31.823 0.101 0.000 0.989 54 V HN 0.249 nan 8.190 nan 0.000 0.475 55 Q N 5.309 125.140 119.800 0.051 0.000 2.269 55 Q HA 0.450 4.790 4.340 0.000 0.000 0.263 55 Q C -2.699 173.317 176.000 0.027 0.000 0.983 55 Q CA -1.433 54.393 55.803 0.040 0.000 0.777 55 Q CB 2.506 31.261 28.738 0.028 0.000 1.273 55 Q HN 0.659 nan 8.270 nan 0.000 0.440 56 P HA 0.218 nan 4.420 nan 0.000 0.272 56 P C 0.118 177.443 177.300 0.041 0.000 1.223 56 P CA -0.161 62.957 63.100 0.029 0.000 0.784 56 P CB 0.822 32.532 31.700 0.017 0.000 0.923 57 E N 0.217 120.460 120.200 0.070 0.000 2.347 57 E HA -0.154 4.196 4.350 0.000 0.000 0.196 57 E C 1.247 177.853 176.600 0.009 0.000 1.008 57 E CA 0.602 57.070 56.400 0.113 0.000 0.852 57 E CB 0.014 29.858 29.700 0.240 0.000 0.783 57 E HN 0.523 nan 8.360 nan 0.000 0.505 58 E N 0.872 121.080 120.200 0.014 0.000 2.130 58 E HA -0.195 4.155 4.350 0.000 0.000 0.196 58 E C 1.787 178.380 176.600 -0.012 0.000 0.998 58 E CA 0.914 57.313 56.400 -0.002 0.000 0.806 58 E CB -0.115 29.583 29.700 -0.004 0.000 0.738 58 E HN 0.312 nan 8.360 nan 0.000 0.459 59 I N -0.337 120.222 120.570 -0.018 0.000 2.335 59 I HA -0.234 3.936 4.170 0.000 0.000 0.251 59 I C 1.479 177.616 176.117 0.033 0.000 1.129 59 I CA 0.876 62.175 61.300 -0.001 0.000 1.402 59 I CB 0.017 38.014 38.000 -0.006 0.000 1.069 59 I HN 0.027 nan 8.210 nan 0.000 0.424 60 V N -0.606 119.229 119.914 -0.131 0.000 3.604 60 V HA 0.062 4.182 4.120 0.000 0.000 0.277 60 V C 2.009 177.832 176.094 -0.452 0.000 1.399 60 V CA 0.134 62.239 62.300 -0.325 0.000 1.034 60 V CB 0.444 31.957 31.823 -0.517 0.000 0.824 60 V HN 0.265 nan 8.190 nan 0.000 0.439 61 M N 1.206 120.626 119.600 -0.300 0.000 2.128 61 M HA -0.281 4.199 4.480 0.000 0.000 0.253 61 M C 2.252 178.515 176.300 -0.063 0.000 1.079 61 M CA 2.531 57.742 55.300 -0.148 0.000 1.082 61 M CB -0.807 31.802 32.600 0.015 0.000 1.335 61 M HN 0.689 nan 8.290 nan 0.000 0.401 62 H N -0.175 118.810 119.070 -0.142 0.000 2.502 62 H HA 0.020 4.576 4.556 0.000 0.000 0.283 62 H C 1.885 177.131 175.328 -0.136 0.000 1.015 62 H CA 0.730 56.715 56.048 -0.105 0.000 1.298 62 H CB -0.679 29.035 29.762 -0.080 0.000 1.411 62 H HN 0.297 nan 8.280 nan 0.000 0.556 63 I N 2.209 122.305 120.570 -0.791 0.000 2.068 63 I HA -0.196 3.974 4.170 0.000 0.000 0.238 63 I C -0.332 175.464 176.117 -0.535 0.000 1.046 63 I CA 1.206 62.124 61.300 -0.637 0.000 1.306 63 I CB -2.238 35.429 38.000 -0.555 0.000 1.023 63 I HN 0.243 nan 8.210 nan 0.000 0.399 64 P HA -0.234 nan 4.420 nan 0.000 0.206 64 P C 1.742 178.870 177.300 -0.286 0.000 1.142 64 P CA 1.784 64.437 63.100 -0.744 0.000 0.946 64 P CB -0.159 31.363 31.700 -0.295 0.000 0.777 65 E N -0.910 119.234 120.200 -0.093 0.000 2.130 65 E HA -0.237 4.113 4.350 0.000 0.000 0.196 65 E C 1.887 178.485 176.600 -0.003 0.000 0.998 65 E CA 0.909 57.310 56.400 0.003 0.000 0.806 65 E CB -0.556 29.161 29.700 0.028 0.000 0.738 65 E HN -0.026 nan 8.360 nan 0.000 0.459 66 L N 0.782 121.979 121.223 -0.044 0.000 2.017 66 L HA -0.105 4.235 4.340 0.000 0.000 0.208 66 L C 2.295 179.160 176.870 -0.008 0.000 1.073 66 L CA 2.262 57.093 54.840 -0.014 0.000 0.745 66 L CB -0.807 41.244 42.059 -0.015 0.000 0.894 66 L HN 0.158 nan 8.230 nan 0.000 0.432 67 A N -0.814 121.977 122.820 -0.049 0.000 1.908 67 A HA -0.230 4.090 4.320 0.000 0.000 0.218 67 A C 2.015 179.674 177.584 0.125 0.000 1.181 67 A CA 1.925 53.988 52.037 0.044 0.000 0.627 67 A CB -0.854 18.189 19.000 0.073 0.000 0.818 67 A HN 0.571 nan 8.150 nan 0.000 0.445 68 D N 0.062 120.550 120.400 0.147 0.000 2.097 68 D HA -0.167 4.473 4.640 0.000 0.000 0.195 68 D C 1.826 178.176 176.300 0.083 0.000 0.989 68 D CA 1.654 55.743 54.000 0.148 0.000 0.827 68 D CB -0.483 40.413 40.800 0.160 0.000 0.966 68 D HN 0.871 nan 8.370 nan 0.000 0.456 69 E N 0.163 120.400 120.200 0.061 0.000 2.511 69 E HA -0.057 4.293 4.350 0.000 0.000 0.196 69 E C 0.928 177.550 176.600 0.037 0.000 1.066 69 E CA 0.491 56.918 56.400 0.044 0.000 0.871 69 E CB 0.135 29.857 29.700 0.037 0.000 0.863 69 E HN -0.006 nan 8.360 nan 0.000 0.520 70 K N -0.211 120.215 120.400 0.043 0.000 2.447 70 K HA 0.149 4.469 4.320 0.000 0.000 0.205 70 K C 1.037 177.659 176.600 0.036 0.000 1.059 70 K CA 0.411 56.719 56.287 0.036 0.000 1.065 70 K CB 1.265 33.785 32.500 0.034 0.000 0.885 70 K HN 0.305 nan 8.250 nan 0.000 0.545 71 G N 1.383 110.208 108.800 0.041 0.000 2.302 71 G HA2 -0.302 3.658 3.960 0.000 0.000 0.263 71 G HA3 -0.302 3.658 3.960 0.000 0.000 0.263 71 G C 0.421 175.341 174.900 0.034 0.000 0.995 71 G CA 0.634 45.753 45.100 0.031 0.000 0.622 71 G HN 0.144 nan 8.290 nan 0.000 0.538 72 V N 2.792 122.737 119.914 0.053 0.000 2.599 72 V HA 0.339 4.459 4.120 0.000 0.000 0.300 72 V C -1.284 174.863 176.094 0.088 0.000 1.034 72 V CA -0.470 61.866 62.300 0.060 0.000 1.115 72 V CB 0.964 32.828 31.823 0.067 0.000 0.934 72 V HN 0.219 nan 8.190 nan 0.000 0.485 73 P HA 0.512 nan 4.420 nan 0.000 0.282 73 P C -1.015 176.286 177.300 0.002 0.000 1.249 73 P CA -0.277 62.787 63.100 -0.060 0.000 0.806 73 P CB 0.662 32.292 31.700 -0.115 0.000 0.984 74 F N 0.997 120.857 119.950 -0.150 0.000 2.601 74 F HA 0.779 5.306 4.527 0.000 0.000 0.309 74 F C -1.488 174.140 175.800 -0.286 0.000 1.089 74 F CA -1.377 56.490 58.000 -0.222 0.000 0.940 74 F CB 1.279 40.153 39.000 -0.210 0.000 1.273 74 F HN 0.178 nan 8.300 nan 0.000 0.450 75 I N 2.998 123.443 120.570 -0.209 0.000 2.647 75 I HA 0.546 4.716 4.170 0.000 0.000 0.295 75 I C -1.594 174.447 176.117 -0.127 0.000 1.078 75 I CA -0.997 60.160 61.300 -0.239 0.000 1.048 75 I CB 1.961 39.743 38.000 -0.362 0.000 1.239 75 I HN 0.712 nan 8.210 nan 0.000 0.421 76 F N 5.844 125.891 119.950 0.162 0.000 2.385 76 F HA 0.530 5.057 4.527 -0.000 0.000 0.336 76 F C -0.091 175.781 175.800 0.120 0.000 1.100 76 F CA -0.721 57.350 58.000 0.119 0.000 1.116 76 F CB 1.708 40.714 39.000 0.010 0.000 1.166 76 F HN 0.039 nan 8.300 nan 0.000 0.511 77 V N 3.192 123.325 119.914 0.365 0.000 2.656 77 V HA 0.190 4.310 4.120 0.000 0.000 0.307 77 V C 0.348 176.551 176.094 0.182 0.000 1.051 77 V CA -0.787 61.667 62.300 0.257 0.000 0.893 77 V CB 1.742 33.733 31.823 0.279 0.000 0.999 77 V HN 0.706 nan 8.190 nan 0.000 0.426 78 E N 1.447 121.722 120.200 0.125 0.000 2.028 78 E HA -0.053 4.297 4.350 0.000 0.000 0.190 78 E C 0.408 177.048 176.600 0.067 0.000 0.984 78 E CA 0.854 57.297 56.400 0.071 0.000 0.800 78 E CB 0.043 29.773 29.700 0.050 0.000 0.758 78 E HN 0.632 nan 8.360 nan 0.000 0.448 79 Q N 1.239 121.085 119.800 0.076 0.000 2.256 79 Q HA 0.134 4.474 4.340 0.000 0.000 0.254 79 Q C 0.906 176.953 176.000 0.079 0.000 0.916 79 Q CA -0.041 55.801 55.803 0.065 0.000 0.932 79 Q CB 1.903 30.673 28.738 0.054 0.000 1.207 79 Q HN 0.264 nan 8.270 nan 0.000 0.426 80 Q N 2.390 122.231 119.800 0.068 0.000 2.123 80 Q HA -0.155 4.185 4.340 0.000 0.000 0.199 80 Q C 0.301 176.338 176.000 0.061 0.000 0.966 80 Q CA 1.286 57.131 55.803 0.069 0.000 0.845 80 Q CB 0.490 29.262 28.738 0.057 0.000 0.907 80 Q HN 0.579 nan 8.270 nan 0.000 0.439 81 D N 0.411 120.842 120.400 0.052 0.000 2.277 81 D HA -0.099 4.541 4.640 0.000 0.000 0.208 81 D C 1.011 177.355 176.300 0.073 0.000 0.962 81 D CA 0.655 54.685 54.000 0.051 0.000 0.865 81 D CB 0.097 40.914 40.800 0.029 0.000 0.939 81 D HN 0.303 nan 8.370 nan 0.000 0.510 82 D N 0.454 120.898 120.400 0.075 0.000 2.123 82 D HA -0.089 4.551 4.640 0.000 0.000 0.200 82 D C 2.134 178.492 176.300 0.098 0.000 0.976 82 D CA 0.173 54.231 54.000 0.097 0.000 0.831 82 D CB -0.185 40.667 40.800 0.087 0.000 0.974 82 D HN 0.127 nan 8.370 nan 0.000 0.469 83 L N 1.062 122.333 121.223 0.079 0.000 2.046 83 L HA 0.023 4.363 4.340 0.000 0.000 0.208 83 L C 2.118 178.988 176.870 -0.001 0.000 1.077 83 L CA 1.952 56.814 54.840 0.037 0.000 0.747 83 L CB -1.001 41.104 42.059 0.077 0.000 0.896 83 L HN 0.053 nan 8.230 nan 0.000 0.432 84 G N -2.039 106.782 108.800 0.035 0.000 2.402 84 G HA2 -0.353 3.607 3.960 0.000 0.000 0.216 84 G HA3 -0.353 3.607 3.960 0.000 0.000 0.216 84 G C 1.567 176.486 174.900 0.032 0.000 1.162 84 G CA 0.954 46.069 45.100 0.025 0.000 0.777 84 G HN 0.606 nan 8.290 nan 0.000 0.539 85 H N 1.113 120.173 119.070 -0.018 0.000 2.326 85 H HA 0.173 4.729 4.556 0.000 0.000 0.301 85 H C 2.659 177.967 175.328 -0.033 0.000 1.081 85 H CA 1.794 57.831 56.048 -0.018 0.000 1.334 85 H CB -0.309 29.449 29.762 -0.008 0.000 1.385 85 H HN 0.261 nan 8.280 nan 0.000 0.504 86 A N 0.753 123.524 122.820 -0.082 0.000 1.940 86 A HA -0.079 4.241 4.320 0.000 0.000 0.219 86 A C 2.495 179.960 177.584 -0.199 0.000 1.176 86 A CA 1.684 53.630 52.037 -0.153 0.000 0.631 86 A CB -1.247 17.698 19.000 -0.092 0.000 0.814 86 A HN 0.608 nan 8.150 nan 0.000 0.446 87 A N -2.103 120.614 122.820 -0.171 0.000 2.168 87 A HA 0.379 4.699 4.320 0.000 0.000 0.215 87 A C 1.823 179.326 177.584 -0.136 0.000 1.152 87 A CA 1.391 53.332 52.037 -0.161 0.000 0.716 87 A CB -0.807 18.116 19.000 -0.130 0.000 0.794 87 A HN 1.925 nan 8.150 nan 0.000 0.465 88 G N -1.896 106.805 108.800 -0.166 0.000 2.163 88 G HA2 -0.158 3.802 3.960 0.000 0.000 0.213 88 G HA3 -0.158 3.802 3.960 0.000 0.000 0.213 88 G C 0.008 174.856 174.900 -0.087 0.000 0.991 88 G CA 0.097 45.107 45.100 -0.151 0.000 0.653 88 G HN 0.376 nan 8.290 nan 0.000 0.518 89 L N -0.009 121.182 121.223 -0.054 0.000 2.379 89 L HA 0.523 4.863 4.340 0.000 0.000 0.269 89 L C 1.570 178.464 176.870 0.041 0.000 1.084 89 L CA -0.397 54.439 54.840 -0.006 0.000 0.802 89 L CB 1.378 43.437 42.059 -0.000 0.000 1.175 89 L HN 0.252 nan 8.230 nan 0.000 0.448 90 E N 0.622 120.846 120.200 0.039 0.000 2.371 90 E HA 0.022 4.372 4.350 0.000 0.000 0.194 90 E C 0.077 176.706 176.600 0.048 0.000 1.012 90 E CA 0.210 56.644 56.400 0.056 0.000 0.860 90 E CB 0.597 30.318 29.700 0.035 0.000 0.811 90 E HN 0.429 nan 8.360 nan 0.000 0.502 91 V N -0.431 119.505 119.914 0.036 0.000 3.345 91 V HA 0.505 4.625 4.120 0.000 0.000 0.308 91 V C 0.925 177.040 176.094 0.036 0.000 1.168 91 V CA -0.501 61.817 62.300 0.030 0.000 1.024 91 V CB 1.393 33.228 31.823 0.020 0.000 1.211 91 V HN 0.231 nan 8.190 nan 0.000 0.461 92 G N -0.126 108.693 108.800 0.032 0.000 2.557 92 G HA2 0.520 4.480 3.960 0.000 0.000 0.292 92 G HA3 0.520 4.480 3.960 0.000 0.000 0.292 92 G C -0.564 174.354 174.900 0.030 0.000 1.237 92 G CA -0.111 45.011 45.100 0.036 0.000 0.978 92 G HN 0.788 nan 8.290 nan 0.000 0.498 93 S N -1.879 113.842 115.700 0.035 0.000 2.603 93 S HA 0.506 4.976 4.470 0.000 0.000 0.274 93 S C 0.759 175.387 174.600 0.046 0.000 1.168 93 S CA 0.330 58.549 58.200 0.031 0.000 0.963 93 S CB 1.313 64.523 63.200 0.017 0.000 1.078 93 S HN 1.237 nan 8.310 nan 0.000 0.477 94 A N 3.429 126.274 122.820 0.042 0.000 2.014 94 A HA 0.669 4.989 4.320 0.000 0.000 0.218 94 A C 1.007 178.628 177.584 0.062 0.000 1.163 94 A CA 1.097 53.163 52.037 0.049 0.000 0.652 94 A CB -0.314 18.703 19.000 0.027 0.000 0.808 94 A HN 1.603 nan 8.150 nan 0.000 0.449 95 A N -2.148 120.704 122.820 0.054 0.000 2.604 95 A HA 0.740 5.060 4.320 0.000 0.000 0.295 95 A C -0.639 176.983 177.584 0.063 0.000 1.067 95 A CA 0.090 52.169 52.037 0.071 0.000 0.683 95 A CB 0.682 19.698 19.000 0.026 0.000 1.281 95 A HN 1.615 nan 8.150 nan 0.000 0.407 96 A N -0.011 122.871 122.820 0.103 0.000 2.539 96 A HA 0.995 5.315 4.320 0.000 0.000 0.296 96 A C -0.516 177.148 177.584 0.134 0.000 1.073 96 A CA -0.038 52.031 52.037 0.054 0.000 0.700 96 A CB 1.542 20.500 19.000 -0.070 0.000 1.296 96 A HN 2.578 nan 8.150 nan 0.000 0.405 97 A N 0.775 123.645 122.820 0.084 0.000 2.375 97 A HA 0.609 4.929 4.320 0.000 0.000 0.295 97 A C -0.859 176.778 177.584 0.089 0.000 1.066 97 A CA -0.401 51.711 52.037 0.126 0.000 0.722 97 A CB 1.065 20.114 19.000 0.082 0.000 1.206 97 A HN 1.327 nan 8.150 nan 0.000 0.435 98 V N 2.884 122.886 119.914 0.148 0.000 2.381 98 V HA 0.176 4.296 4.120 0.000 0.000 0.257 98 V C 1.070 177.208 176.094 0.073 0.000 1.057 98 V CA 0.459 62.818 62.300 0.097 0.000 1.013 98 V CB 0.662 32.582 31.823 0.162 0.000 1.069 98 V HN 0.874 nan 8.190 nan 0.000 0.484 99 T N 4.495 119.074 114.554 0.042 0.000 3.162 99 T HA 0.293 4.643 4.350 0.000 0.000 0.316 99 T C -0.446 174.269 174.700 0.025 0.000 1.182 99 T CA -0.191 61.928 62.100 0.033 0.000 1.015 99 T CB -1.137 67.744 68.868 0.023 0.000 1.089 99 T HN 0.923 nan 8.240 nan 0.000 0.646 100 D N 2.088 122.505 120.400 0.030 0.000 4.535 100 D HA -0.048 4.592 4.640 0.000 0.000 0.236 100 D C 0.383 176.697 176.300 0.022 0.000 1.142 100 D CA 0.769 54.783 54.000 0.023 0.000 1.102 100 D CB -0.996 39.813 40.800 0.015 0.000 0.703 100 D HN 0.829 nan 8.370 nan 0.000 0.331 101 A N 1.720 124.557 122.820 0.028 0.000 2.377 101 A HA 0.627 4.947 4.320 0.000 0.000 0.274 101 A C 1.146 178.740 177.584 0.016 0.000 1.178 101 A CA 0.595 52.649 52.037 0.028 0.000 0.836 101 A CB 0.350 19.371 19.000 0.035 0.000 1.111 101 A HN 1.141 nan 8.150 nan 0.000 0.517 102 G N -3.284 105.525 108.800 0.014 0.000 2.608 102 G HA2 0.633 4.593 3.960 0.000 0.000 0.285 102 G HA3 0.633 4.593 3.960 0.000 0.000 0.285 102 G C 0.179 175.084 174.900 0.008 0.000 1.407 102 G CA 0.629 45.734 45.100 0.008 0.000 1.276 102 G HN 2.349 nan 8.290 nan 0.000 0.587 103 A N 0.211 123.035 122.820 0.007 0.000 2.799 103 A HA 0.149 4.469 4.320 0.000 0.000 0.287 103 A C 1.475 179.066 177.584 0.010 0.000 1.484 103 A CA 2.365 54.406 52.037 0.007 0.000 0.813 103 A CB -1.264 17.739 19.000 0.004 0.000 1.009 103 A HN 2.635 nan 8.150 nan 0.000 0.545 104 A N -2.662 120.166 122.820 0.014 0.000 2.709 104 A HA 0.706 5.026 4.320 0.000 0.000 0.212 104 A C 1.690 179.287 177.584 0.022 0.000 1.280 104 A CA 1.282 53.331 52.037 0.021 0.000 1.034 104 A CB -0.851 18.166 19.000 0.029 0.000 1.255 104 A HN 2.077 nan 8.150 nan 0.000 0.547 105 A N 0.193 123.023 122.820 0.017 0.000 2.139 105 A HA -0.054 4.266 4.320 0.000 0.000 0.221 105 A C 2.009 179.598 177.584 0.009 0.000 1.159 105 A CA 2.640 54.686 52.037 0.015 0.000 0.662 105 A CB -0.752 18.254 19.000 0.010 0.000 0.796 105 A HN 0.423 nan 8.150 nan 0.000 0.463 106 T N -0.723 113.836 114.554 0.008 0.000 2.739 106 T HA -0.046 4.304 4.350 0.000 0.000 0.246 106 T C 1.910 176.611 174.700 0.003 0.000 1.058 106 T CA 1.310 63.412 62.100 0.003 0.000 1.184 106 T CB -0.685 68.185 68.868 0.003 0.000 0.887 106 T HN 0.135 nan 8.240 nan 0.000 0.408 107 V N 2.531 122.450 119.914 0.009 0.000 2.317 107 V HA -0.182 3.938 4.120 0.000 0.000 0.251 107 V C 2.459 178.560 176.094 0.011 0.000 1.065 107 V CA 1.656 63.962 62.300 0.011 0.000 1.049 107 V CB -1.010 30.826 31.823 0.020 0.000 0.651 107 V HN 0.306 nan 8.190 nan 0.000 0.450 108 L N 0.772 122.007 121.223 0.020 0.000 1.955 108 L HA -0.202 4.138 4.340 0.000 0.000 0.213 108 L C 2.522 179.389 176.870 -0.007 0.000 1.072 108 L CA 2.641 57.495 54.840 0.023 0.000 0.755 108 L CB -1.139 40.944 42.059 0.040 0.000 0.888 108 L HN 0.478 nan 8.230 nan 0.000 0.432 109 E N -0.592 119.604 120.200 -0.008 0.000 2.208 109 E HA -0.310 4.040 4.350 0.000 0.000 0.202 109 E C 1.876 178.454 176.600 -0.036 0.000 1.014 109 E CA 1.998 58.385 56.400 -0.022 0.000 0.819 109 E CB -0.146 29.544 29.700 -0.016 0.000 0.735 109 E HN 0.765 nan 8.360 nan 0.000 0.469 110 E N -0.073 120.109 120.200 -0.030 0.000 2.158 110 E HA -0.088 4.262 4.350 0.000 0.000 0.191 110 E C 2.202 178.770 176.600 -0.053 0.000 0.982 110 E CA 0.746 57.123 56.400 -0.038 0.000 0.823 110 E CB 0.013 29.698 29.700 -0.025 0.000 0.766 110 E HN 0.405 nan 8.360 nan 0.000 0.468 111 I N 1.321 121.861 120.570 -0.051 0.000 2.315 111 I HA -0.219 3.951 4.170 0.000 0.000 0.248 111 I C 2.524 178.570 176.117 -0.119 0.000 1.117 111 I CA 0.761 62.017 61.300 -0.072 0.000 1.404 111 I CB -0.254 37.711 38.000 -0.059 0.000 1.071 111 I HN 0.069 nan 8.210 nan 0.000 0.419 112 A N 0.566 123.317 122.820 -0.115 0.000 1.972 112 A HA -0.208 4.112 4.320 0.000 0.000 0.219 112 A C 1.940 179.431 177.584 -0.154 0.000 1.169 112 A CA 1.819 53.767 52.037 -0.148 0.000 0.635 112 A CB -0.454 18.480 19.000 -0.111 0.000 0.810 112 A HN 0.359 nan 8.150 nan 0.000 0.446 113 D N -0.010 120.320 120.400 -0.116 0.000 2.103 113 D HA -0.102 4.538 4.640 0.000 0.000 0.199 113 D C 1.849 178.072 176.300 -0.129 0.000 0.978 113 D CA 1.290 55.224 54.000 -0.110 0.000 0.829 113 D CB -0.321 40.433 40.800 -0.077 0.000 0.981 113 D HN 0.473 nan 8.370 nan 0.000 0.464 114 K N 0.672 121.001 120.400 -0.119 0.000 2.103 114 K HA -0.089 4.231 4.320 0.000 0.000 0.207 114 K C 2.238 178.729 176.600 -0.181 0.000 1.048 114 K CA 0.698 56.912 56.287 -0.121 0.000 0.930 114 K CB -0.052 32.394 32.500 -0.091 0.000 0.716 114 K HN 0.006 nan 8.250 nan 0.000 0.444 115 V N 1.739 121.511 119.914 -0.236 0.000 2.323 115 V HA -0.176 3.944 4.120 0.000 0.000 0.244 115 V C 2.175 177.999 176.094 -0.451 0.000 1.041 115 V CA 1.556 63.627 62.300 -0.383 0.000 1.025 115 V CB -0.351 31.223 31.823 -0.415 0.000 0.656 115 V HN 0.273 nan 8.190 nan 0.000 0.451 116 E N 0.261 120.258 120.200 -0.338 0.000 2.171 116 E HA -0.254 4.096 4.350 0.000 0.000 0.197 116 E C 2.160 178.614 176.600 -0.244 0.000 0.997 116 E CA 1.461 57.687 56.400 -0.290 0.000 0.810 116 E CB -0.106 29.475 29.700 -0.199 0.000 0.738 116 E HN 0.717 nan 8.360 nan 0.000 0.467 117 E N 0.154 120.229 120.200 -0.209 0.000 2.216 117 E HA -0.096 4.254 4.350 0.000 0.000 0.192 117 E C 1.783 178.276 176.600 -0.178 0.000 0.988 117 E CA 0.041 56.346 56.400 -0.158 0.000 0.834 117 E CB 0.012 29.641 29.700 -0.118 0.000 0.772 117 E HN 0.023 nan 8.360 nan 0.000 0.479 118 L N 1.019 122.090 121.223 -0.254 0.000 2.633 118 L HA -0.019 4.321 4.340 0.000 0.000 0.235 118 L C 0.785 177.468 176.870 -0.311 0.000 1.163 118 L CA 0.751 55.432 54.840 -0.265 0.000 0.859 118 L CB -0.725 41.129 42.059 -0.342 0.000 0.973 118 L HN 0.077 nan 8.230 nan 0.000 0.451 119 R N 0.000 120.317 120.500 -0.306 0.000 2.786 119 R HA 0.000 4.340 4.340 0.000 0.000 0.208 119 R CA 0.000 55.965 56.100 -0.225 0.000 0.921 119 R CB 0.000 30.244 30.300 -0.094 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535