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 2q22_1_C DATA FIRST_RESID 9 DATA SEQUENCE LTTADAKKIL NKFNCLDIAP ILKPSEKESV RRALILITKL SDYQILGICA DATA SEQUENCE DTADEGLLAX KTYSHALGYE VPXDLPVVEG PVYIKLNGKN GLCYLDSYAG DATA SEQUENCE HHRGVLVSCQ SYYEGGINEX YGHLPLDLFV 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.864 176.870 -0.010 0.000 1.165 9 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 9 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 10 T N -0.131 114.419 114.554 -0.007 0.000 2.874 10 T HA 0.384 4.764 4.350 0.050 0.000 0.281 10 T C 0.985 175.682 174.700 -0.005 0.000 0.994 10 T CA 0.302 62.399 62.100 -0.004 0.000 1.015 10 T CB 1.075 69.942 68.868 -0.001 0.000 1.028 10 T HN 0.648 nan 8.240 nan 0.000 0.523 11 T N 1.234 115.788 114.554 -0.001 0.000 2.788 11 T HA -0.023 4.356 4.350 0.050 0.000 0.268 11 T C 2.356 177.060 174.700 0.007 0.000 1.044 11 T CA 1.331 63.432 62.100 0.002 0.000 1.139 11 T CB -0.774 68.101 68.868 0.011 0.000 0.867 11 T HN 0.800 nan 8.240 nan 0.000 0.454 12 A N 1.849 124.674 122.820 0.010 0.000 1.930 12 A HA -0.134 4.216 4.320 0.050 0.000 0.217 12 A C 2.113 179.703 177.584 0.010 0.000 1.175 12 A CA 1.536 53.582 52.037 0.015 0.000 0.627 12 A CB -0.495 18.513 19.000 0.014 0.000 0.815 12 A HN 0.342 nan 8.150 nan 0.000 0.443 13 D N 0.248 120.649 120.400 0.002 0.000 2.097 13 D HA -0.061 4.609 4.640 0.050 0.000 0.197 13 D C 2.313 178.607 176.300 -0.009 0.000 0.984 13 D CA 1.563 55.562 54.000 -0.002 0.000 0.826 13 D CB -0.551 40.246 40.800 -0.005 0.000 0.973 13 D HN 0.396 nan 8.370 nan 0.000 0.460 14 A N 1.406 124.213 122.820 -0.022 0.000 1.883 14 A HA -0.245 4.105 4.320 0.050 0.000 0.217 14 A C 2.084 179.625 177.584 -0.071 0.000 1.186 14 A CA 1.698 53.703 52.037 -0.052 0.000 0.624 14 A CB -0.456 18.508 19.000 -0.061 0.000 0.822 14 A HN 0.158 nan 8.150 nan 0.000 0.444 15 K N -0.655 119.726 120.400 -0.031 0.000 2.057 15 K HA -0.124 4.226 4.320 0.050 0.000 0.206 15 K C 2.339 178.966 176.600 0.045 0.000 1.050 15 K CA 1.405 57.699 56.287 0.013 0.000 0.935 15 K CB -0.151 32.396 32.500 0.078 0.000 0.715 15 K HN 0.329 nan 8.250 nan 0.000 0.439 16 K N 1.306 121.726 120.400 0.033 0.000 2.097 16 K HA -0.071 4.279 4.320 0.050 0.000 0.206 16 K C 1.989 178.617 176.600 0.046 0.000 1.049 16 K CA 0.952 57.262 56.287 0.040 0.000 0.933 16 K CB -0.481 32.032 32.500 0.023 0.000 0.717 16 K HN 0.214 nan 8.250 nan 0.000 0.442 17 I N 0.349 120.939 120.570 0.034 0.000 2.179 17 I HA -0.210 3.990 4.170 0.050 0.000 0.242 17 I C 2.378 178.591 176.117 0.161 0.000 1.088 17 I CA 1.496 62.837 61.300 0.068 0.000 1.357 17 I CB -0.260 37.761 38.000 0.035 0.000 1.051 17 I HN 0.167 nan 8.210 nan 0.000 0.409 18 L N 0.351 121.611 121.223 0.062 0.000 2.141 18 L HA -0.158 4.211 4.340 0.050 0.000 0.209 18 L C 1.964 179.031 176.870 0.328 0.000 1.094 18 L CA 0.940 55.827 54.840 0.077 0.000 0.763 18 L CB -0.659 41.099 42.059 -0.501 0.000 0.908 18 L HN 0.296 nan 8.230 nan 0.000 0.437 19 N N 0.379 119.226 118.700 0.244 0.000 2.459 19 N HA -0.113 4.657 4.740 0.050 0.000 0.181 19 N C 1.549 177.145 175.510 0.145 0.000 1.046 19 N CA 0.743 53.929 53.050 0.227 0.000 0.904 19 N CB -0.040 38.540 38.487 0.154 0.000 0.964 19 N HN 0.309 nan 8.380 nan 0.000 0.444 20 K N -0.482 119.974 120.400 0.093 0.000 2.281 20 K HA -0.089 4.261 4.320 0.050 0.000 0.203 20 K C 0.684 177.146 176.600 -0.230 0.000 1.046 20 K CA 0.939 57.155 56.287 -0.118 0.000 0.938 20 K CB -0.155 32.174 32.500 -0.286 0.000 0.737 20 K HN 0.219 nan 8.250 nan 0.000 0.458 21 F N 0.723 120.710 119.950 0.061 0.000 2.765 21 F HA 0.072 4.629 4.527 0.050 0.000 0.302 21 F C 0.640 176.481 175.800 0.067 0.000 1.111 21 F CA -0.810 57.231 58.000 0.068 0.000 1.359 21 F CB -0.409 38.640 39.000 0.082 0.000 1.097 21 F HN -0.058 nan 8.300 nan 0.000 0.577 22 N N 0.059 118.878 118.700 0.198 0.000 2.294 22 N HA -0.135 4.635 4.740 0.050 0.000 0.263 22 N C 0.607 176.165 175.510 0.081 0.000 1.281 22 N CA 0.555 53.679 53.050 0.123 0.000 0.846 22 N CB 0.133 38.672 38.487 0.087 0.000 1.061 22 N HN 0.317 nan 8.380 nan 0.000 0.478 23 C N 1.550 120.889 119.300 0.064 0.000 4.326 23 C HA -0.215 4.275 4.460 0.050 0.000 0.284 23 C C 0.518 175.547 174.990 0.065 0.000 1.419 23 C CA -0.265 58.782 59.018 0.049 0.000 1.920 23 C CB -2.744 25.016 27.740 0.032 0.000 1.306 23 C HN 0.640 nan 8.230 nan 0.000 0.786 24 L N 1.303 122.594 121.223 0.114 0.000 2.361 24 L HA 0.170 4.540 4.340 0.050 0.000 0.278 24 L C 1.242 178.199 176.870 0.145 0.000 1.113 24 L CA 0.087 55.000 54.840 0.122 0.000 0.849 24 L CB 0.589 42.751 42.059 0.172 0.000 1.155 24 L HN 0.191 nan 8.230 nan 0.000 0.452 25 D N 3.020 123.428 120.400 0.012 0.000 2.183 25 D HA 0.095 4.765 4.640 0.050 0.000 0.203 25 D C 0.430 176.595 176.300 -0.226 0.000 0.969 25 D CA 1.367 55.250 54.000 -0.196 0.000 0.842 25 D CB 0.343 41.102 40.800 -0.067 0.000 0.957 25 D HN 0.315 nan 8.370 nan 0.000 0.484 26 I N 0.817 121.367 120.570 -0.033 0.000 2.439 26 I HA 0.338 4.538 4.170 0.050 0.000 0.285 26 I C -0.254 175.913 176.117 0.085 0.000 1.021 26 I CA -1.035 60.268 61.300 0.004 0.000 1.091 26 I CB 1.917 39.942 38.000 0.042 0.000 1.242 26 I HN -0.189 nan 8.210 nan 0.000 0.439 27 A N 8.980 131.874 122.820 0.123 0.000 2.498 27 A HA 0.424 4.774 4.320 0.050 0.000 0.239 27 A C -2.170 175.513 177.584 0.164 0.000 1.068 27 A CA -0.663 51.497 52.037 0.205 0.000 0.766 27 A CB -0.521 18.592 19.000 0.188 0.000 1.003 27 A HN 0.461 nan 8.150 nan 0.000 0.497 28 P HA 0.277 nan 4.420 nan 0.000 0.276 28 P C -0.522 176.853 177.300 0.124 0.000 1.252 28 P CA -0.468 62.712 63.100 0.133 0.000 0.802 28 P CB 0.639 32.407 31.700 0.114 0.000 1.035 29 I N 1.693 122.312 120.570 0.082 0.000 2.337 29 I HA 0.169 4.369 4.170 0.050 0.000 0.291 29 I C -0.613 175.541 176.117 0.062 0.000 1.046 29 I CA -0.625 60.715 61.300 0.066 0.000 1.324 29 I CB -0.772 37.257 38.000 0.047 0.000 1.409 29 I HN 0.149 nan 8.210 nan 0.000 0.494 30 L N 7.569 128.831 121.223 0.065 0.000 2.334 30 L HA 0.472 4.842 4.340 0.050 0.000 0.275 30 L C 0.570 177.456 176.870 0.028 0.000 1.036 30 L CA -1.073 53.801 54.840 0.057 0.000 0.807 30 L CB 0.917 43.022 42.059 0.077 0.000 1.231 30 L HN 0.513 nan 8.230 nan 0.000 0.438 31 K N 2.211 122.622 120.400 0.020 0.000 2.276 31 K HA 0.076 4.426 4.320 0.050 0.000 0.259 31 K C -1.617 174.982 176.600 -0.001 0.000 1.001 31 K CA -1.249 55.043 56.287 0.008 0.000 0.927 31 K CB 0.351 32.854 32.500 0.005 0.000 0.969 31 K HN 0.274 nan 8.250 nan 0.000 0.490 32 P HA -0.184 nan 4.420 nan 0.000 0.215 32 P C 0.817 178.104 177.300 -0.023 0.000 1.157 32 P CA 1.447 64.538 63.100 -0.016 0.000 0.874 32 P CB 0.240 31.933 31.700 -0.011 0.000 0.790 33 S N -0.894 114.797 115.700 -0.016 0.000 2.406 33 S HA -0.107 4.393 4.470 0.050 0.000 0.228 33 S C 1.744 176.334 174.600 -0.018 0.000 1.020 33 S CA 0.929 59.119 58.200 -0.018 0.000 0.965 33 S CB -0.664 62.529 63.200 -0.011 0.000 0.798 33 S HN 0.335 nan 8.310 nan 0.000 0.488 34 E N 1.228 121.423 120.200 -0.008 0.000 2.110 34 E HA -0.106 4.274 4.350 0.050 0.000 0.193 34 E C 2.039 178.633 176.600 -0.010 0.000 0.988 34 E CA 0.784 57.187 56.400 0.006 0.000 0.804 34 E CB -0.021 29.696 29.700 0.028 0.000 0.745 34 E HN 0.378 nan 8.360 nan 0.000 0.458 35 K N 0.680 121.058 120.400 -0.038 0.000 2.057 35 K HA -0.199 4.150 4.320 0.050 0.000 0.207 35 K C 2.186 178.701 176.600 -0.142 0.000 1.049 35 K CA 1.269 57.494 56.287 -0.102 0.000 0.931 35 K CB -0.070 32.361 32.500 -0.114 0.000 0.714 35 K HN -0.024 nan 8.250 nan 0.000 0.440 36 E N 1.170 121.312 120.200 -0.097 0.000 2.085 36 E HA -0.140 4.240 4.350 0.050 0.000 0.194 36 E C 1.812 178.362 176.600 -0.084 0.000 0.994 36 E CA 1.787 58.133 56.400 -0.090 0.000 0.801 36 E CB -0.095 29.573 29.700 -0.052 0.000 0.743 36 E HN 0.084 nan 8.360 nan 0.000 0.453 37 S N -0.654 115.011 115.700 -0.058 0.000 2.356 37 S HA -0.128 4.372 4.470 0.050 0.000 0.223 37 S C 2.034 176.596 174.600 -0.063 0.000 1.032 37 S CA 1.229 59.404 58.200 -0.043 0.000 1.005 37 S CB -0.340 62.851 63.200 -0.015 0.000 0.867 37 S HN 0.191 nan 8.310 nan 0.000 0.449 38 V N 1.978 121.844 119.914 -0.080 0.000 2.427 38 V HA -0.142 4.007 4.120 0.050 0.000 0.248 38 V C 2.466 178.434 176.094 -0.210 0.000 1.051 38 V CA 1.520 63.743 62.300 -0.128 0.000 1.048 38 V CB -0.639 31.090 31.823 -0.156 0.000 0.666 38 V HN 0.359 nan 8.190 nan 0.000 0.456 39 R N -0.150 120.189 120.500 -0.268 0.000 2.073 39 R HA -0.129 4.241 4.340 0.050 0.000 0.234 39 R C 2.599 178.840 176.300 -0.099 0.000 1.134 39 R CA 1.617 57.532 56.100 -0.308 0.000 0.952 39 R CB -0.352 29.734 30.300 -0.357 0.000 0.850 39 R HN 0.459 nan 8.270 nan 0.000 0.433 40 R N 0.226 120.680 120.500 -0.077 0.000 2.083 40 R HA -0.122 4.248 4.340 0.050 0.000 0.237 40 R C 2.379 178.651 176.300 -0.048 0.000 1.137 40 R CA 1.542 57.618 56.100 -0.041 0.000 0.951 40 R CB -0.458 29.820 30.300 -0.037 0.000 0.851 40 R HN 0.224 nan 8.270 nan 0.000 0.434 41 A N 1.084 123.862 122.820 -0.071 0.000 1.908 41 A HA -0.186 4.164 4.320 0.050 0.000 0.218 41 A C 2.082 179.597 177.584 -0.115 0.000 1.181 41 A CA 1.268 53.251 52.037 -0.090 0.000 0.627 41 A CB -0.500 18.439 19.000 -0.102 0.000 0.818 41 A HN 0.243 nan 8.150 nan 0.000 0.445 42 L N -0.291 120.865 121.223 -0.112 0.000 2.056 42 L HA -0.032 4.338 4.340 0.050 0.000 0.207 42 L C 2.236 179.100 176.870 -0.011 0.000 1.078 42 L CA 1.561 56.351 54.840 -0.084 0.000 0.749 42 L CB -0.369 41.671 42.059 -0.032 0.000 0.901 42 L HN 0.432 nan 8.230 nan 0.000 0.433 43 I N -1.114 119.468 120.570 0.019 0.000 2.226 43 I HA -0.303 3.897 4.170 0.050 0.000 0.245 43 I C 2.411 178.522 176.117 -0.010 0.000 1.100 43 I CA 1.384 62.696 61.300 0.019 0.000 1.374 43 I CB -0.233 37.786 38.000 0.032 0.000 1.057 43 I HN 0.342 nan 8.210 nan 0.000 0.413 44 L N 0.577 121.787 121.223 -0.022 0.000 1.976 44 L HA -0.223 4.147 4.340 0.050 0.000 0.209 44 L C 2.518 179.376 176.870 -0.019 0.000 1.071 44 L CA 1.610 56.436 54.840 -0.023 0.000 0.746 44 L CB -0.211 41.832 42.059 -0.027 0.000 0.890 44 L HN 0.083 nan 8.230 nan 0.000 0.432 45 I N 0.618 121.166 120.570 -0.036 0.000 2.264 45 I HA -0.263 3.937 4.170 0.050 0.000 0.248 45 I C 2.708 178.836 176.117 0.019 0.000 1.111 45 I CA 2.011 63.300 61.300 -0.019 0.000 1.382 45 I CB -1.667 36.283 38.000 -0.084 0.000 1.060 45 I HN 0.546 nan 8.210 nan 0.000 0.418 46 T N -1.512 113.052 114.554 0.017 0.000 2.915 46 T HA -0.166 4.214 4.350 0.050 0.000 0.269 46 T C 1.750 176.461 174.700 0.019 0.000 1.071 46 T CA 0.906 63.028 62.100 0.036 0.000 1.132 46 T CB -0.336 68.559 68.868 0.046 0.000 0.878 46 T HN 0.309 nan 8.240 nan 0.000 0.479 47 K N 0.785 121.187 120.400 0.002 0.000 2.365 47 K HA 0.228 4.578 4.320 0.050 0.000 0.199 47 K C 1.496 178.104 176.600 0.012 0.000 1.045 47 K CA 0.508 56.794 56.287 -0.002 0.000 0.962 47 K CB -0.162 32.329 32.500 -0.014 0.000 0.759 47 K HN 0.406 nan 8.250 nan 0.000 0.469 48 L N 1.074 122.308 121.223 0.018 0.000 2.629 48 L HA 0.085 4.455 4.340 0.050 0.000 0.230 48 L C 0.413 177.302 176.870 0.033 0.000 1.151 48 L CA -0.316 54.540 54.840 0.027 0.000 0.924 48 L CB -0.174 41.901 42.059 0.026 0.000 1.137 48 L HN 0.045 nan 8.230 nan 0.000 0.457 49 S N -3.530 112.187 115.700 0.029 0.000 2.627 49 S HA 0.369 4.869 4.470 0.050 0.000 0.283 49 S C 0.137 174.763 174.600 0.044 0.000 1.127 49 S CA -0.856 57.349 58.200 0.009 0.000 0.863 49 S CB 2.256 65.433 63.200 -0.038 0.000 1.121 49 S HN -0.031 nan 8.310 nan 0.000 0.479 50 D N -0.020 120.412 120.400 0.054 0.000 2.162 50 D HA 0.165 4.835 4.640 0.050 0.000 0.203 50 D C 0.314 176.802 176.300 0.312 0.000 0.967 50 D CA 1.742 55.874 54.000 0.220 0.000 0.840 50 D CB -0.074 40.980 40.800 0.422 0.000 0.972 50 D HN 0.748 nan 8.370 nan 0.000 0.482 51 Y N -1.345 119.035 120.300 0.132 0.000 2.725 51 Y HA 0.609 5.188 4.550 0.048 0.000 0.333 51 Y C -1.462 174.522 175.900 0.139 0.000 1.242 51 Y CA -1.367 56.846 58.100 0.187 0.000 1.059 51 Y CB 0.704 39.272 38.460 0.179 0.000 1.306 51 Y HN -0.395 nan 8.280 nan 0.000 0.454 52 Q N 1.276 121.282 119.800 0.344 0.000 2.413 52 Q HA 0.736 5.106 4.340 0.050 0.000 0.276 52 Q C -1.579 174.499 176.000 0.130 0.000 1.099 52 Q CA -0.619 55.279 55.803 0.159 0.000 0.814 52 Q CB 3.265 32.123 28.738 0.199 0.000 1.379 52 Q HN 0.690 nan 8.270 nan 0.000 0.436 53 I N 1.800 122.404 120.570 0.057 0.000 2.465 53 I HA 0.425 4.624 4.170 0.050 0.000 0.291 53 I C -1.019 175.065 176.117 -0.055 0.000 1.014 53 I CA -0.649 60.646 61.300 -0.008 0.000 1.093 53 I CB 1.251 39.271 38.000 0.034 0.000 1.267 53 I HN 0.287 nan 8.210 nan 0.000 0.431 54 L N 5.154 126.302 121.223 -0.126 0.000 2.317 54 L HA 0.756 5.126 4.340 0.050 0.000 0.281 54 L C 0.283 177.015 176.870 -0.230 0.000 1.024 54 L CA -0.637 54.105 54.840 -0.163 0.000 0.810 54 L CB 1.760 43.700 42.059 -0.198 0.000 1.240 54 L HN 0.698 nan 8.230 nan 0.000 0.427 55 G N 3.822 112.496 108.800 -0.211 0.000 2.557 55 G HA2 0.717 4.707 3.960 0.050 0.000 0.310 55 G HA3 0.717 4.707 3.960 0.050 0.000 0.310 55 G C -0.932 173.787 174.900 -0.302 0.000 1.328 55 G CA -0.298 44.643 45.100 -0.264 0.000 0.945 55 G HN 0.440 nan 8.290 nan 0.000 0.494 56 I N 1.595 121.841 120.570 -0.540 0.000 2.418 56 I HA 0.285 4.484 4.170 0.050 0.000 0.287 56 I C -0.507 175.412 176.117 -0.330 0.000 1.008 56 I CA -0.642 60.440 61.300 -0.363 0.000 1.104 56 I CB 2.197 39.971 38.000 -0.377 0.000 1.264 56 I HN 0.271 nan 8.210 nan 0.000 0.438 57 C N 5.827 125.027 119.300 -0.167 0.000 2.298 57 C HA 0.900 5.390 4.460 0.050 0.000 0.323 57 C C 0.427 175.369 174.990 -0.080 0.000 1.284 57 C CA -0.333 58.547 59.018 -0.229 0.000 1.577 57 C CB 0.358 27.936 27.740 -0.270 0.000 2.249 57 C HN 0.844 nan 8.230 nan 0.000 0.497 58 A N 2.597 125.399 122.820 -0.030 0.000 2.539 58 A HA 0.624 4.973 4.320 0.050 0.000 0.296 58 A C 0.391 178.019 177.584 0.073 0.000 1.073 58 A CA -0.291 51.759 52.037 0.022 0.000 0.700 58 A CB 0.873 19.870 19.000 -0.005 0.000 1.296 58 A HN 0.716 nan 8.150 nan 0.000 0.405 59 D N 0.528 120.969 120.400 0.067 0.000 2.218 59 D HA -0.006 4.664 4.640 0.050 0.000 0.204 59 D C 0.918 177.253 176.300 0.058 0.000 0.976 59 D CA 2.407 56.449 54.000 0.070 0.000 0.853 59 D CB 0.108 40.941 40.800 0.055 0.000 0.939 59 D HN 0.804 nan 8.370 nan 0.000 0.481 60 T N -4.543 110.039 114.554 0.046 0.000 2.883 60 T HA 0.639 5.019 4.350 0.050 0.000 0.301 60 T C 0.938 175.655 174.700 0.029 0.000 1.158 60 T CA -0.331 61.792 62.100 0.037 0.000 1.007 60 T CB 2.031 70.917 68.868 0.030 0.000 1.186 60 T HN -0.155 nan 8.240 nan 0.000 0.499 61 A N 1.161 123.998 122.820 0.027 0.000 1.908 61 A HA -0.086 4.264 4.320 0.050 0.000 0.218 61 A C 1.888 179.477 177.584 0.009 0.000 1.181 61 A CA 2.047 54.095 52.037 0.017 0.000 0.627 61 A CB -1.094 17.918 19.000 0.021 0.000 0.818 61 A HN 0.899 nan 8.150 nan 0.000 0.445 62 D N -0.415 119.992 120.400 0.013 0.000 2.117 62 D HA -0.129 4.541 4.640 0.050 0.000 0.197 62 D C 1.976 178.283 176.300 0.012 0.000 0.987 62 D CA 1.500 55.507 54.000 0.012 0.000 0.829 62 D CB -0.333 40.476 40.800 0.015 0.000 0.961 62 D HN 0.670 nan 8.370 nan 0.000 0.460 63 E N 0.045 120.254 120.200 0.015 0.000 2.072 63 E HA -0.060 4.320 4.350 0.050 0.000 0.191 63 E C 2.200 178.803 176.600 0.006 0.000 0.985 63 E CA 0.880 57.292 56.400 0.019 0.000 0.801 63 E CB -0.197 29.518 29.700 0.025 0.000 0.750 63 E HN 0.248 nan 8.360 nan 0.000 0.452 64 G N 1.326 110.119 108.800 -0.011 0.000 2.440 64 G HA2 -0.244 3.745 3.960 0.050 0.000 0.218 64 G HA3 -0.244 3.745 3.960 0.050 0.000 0.218 64 G C 1.576 176.444 174.900 -0.053 0.000 1.154 64 G CA 0.516 45.587 45.100 -0.048 0.000 0.767 64 G HN 0.085 nan 8.290 nan 0.000 0.552 65 L N -0.351 120.854 121.223 -0.030 0.000 2.156 65 L HA 0.036 4.406 4.340 0.050 0.000 0.208 65 L C 2.643 179.510 176.870 -0.004 0.000 1.095 65 L CA 0.200 55.025 54.840 -0.025 0.000 0.770 65 L CB -0.319 41.732 42.059 -0.014 0.000 0.914 65 L HN 0.219 nan 8.230 nan 0.000 0.439 66 L N 0.423 121.653 121.223 0.012 0.000 2.017 66 L HA -0.003 4.367 4.340 0.050 0.000 0.208 66 L C 1.776 178.688 176.870 0.071 0.000 1.073 66 L CA 1.328 56.189 54.840 0.036 0.000 0.745 66 L CB -0.809 41.274 42.059 0.039 0.000 0.894 66 L HN 0.121 nan 8.230 nan 0.000 0.432 70 T N -1.402 113.212 114.554 0.100 0.000 2.809 70 T HA 0.075 4.454 4.350 0.050 0.000 0.260 70 T C 1.807 176.506 174.700 -0.001 0.000 1.039 70 T CA 1.513 63.670 62.100 0.095 0.000 1.141 70 T CB -0.626 68.340 68.868 0.164 0.000 0.869 70 T HN 0.311 nan 8.240 nan 0.000 0.437 71 Y N 2.853 123.105 120.300 -0.081 0.000 2.181 71 Y HA -0.108 4.475 4.550 0.055 0.000 0.288 71 Y C 3.316 179.081 175.900 -0.225 0.000 1.146 71 Y CA 1.471 59.424 58.100 -0.245 0.000 1.164 71 Y CB -0.659 37.801 38.460 0.000 0.000 0.982 71 Y HN 0.466 nan 8.280 nan 0.000 0.515 72 S N -1.014 114.745 115.700 0.099 0.000 2.383 72 S HA -0.268 4.232 4.470 0.050 0.000 0.227 72 S C 2.078 176.723 174.600 0.074 0.000 1.026 72 S CA 1.456 59.733 58.200 0.127 0.000 0.981 72 S CB -0.913 62.353 63.200 0.111 0.000 0.818 72 S HN 0.634 nan 8.310 nan 0.000 0.472 73 H N 2.084 121.114 119.070 -0.067 0.000 2.293 73 H HA 0.009 4.594 4.556 0.049 0.000 0.300 73 H C 2.329 177.541 175.328 -0.194 0.000 1.082 73 H CA 1.803 57.790 56.048 -0.102 0.000 1.308 73 H CB -0.712 29.000 29.762 -0.084 0.000 1.375 73 H HN 0.531 nan 8.280 nan 0.000 0.495 74 A N 0.888 123.498 122.820 -0.350 0.000 1.972 74 A HA -0.109 4.240 4.320 0.050 0.000 0.219 74 A C 2.233 179.569 177.584 -0.413 0.000 1.169 74 A CA 1.212 52.931 52.037 -0.529 0.000 0.635 74 A CB -0.439 17.834 19.000 -1.211 0.000 0.810 74 A HN 0.355 nan 8.150 nan 0.000 0.446 75 L N -1.047 119.983 121.223 -0.321 0.000 2.591 75 L HA 0.256 4.626 4.340 0.050 0.000 0.228 75 L C 1.643 178.317 176.870 -0.325 0.000 1.133 75 L CA 0.899 55.617 54.840 -0.203 0.000 0.880 75 L CB -0.770 41.297 42.059 0.013 0.000 1.033 75 L HN 0.615 nan 8.230 nan 0.000 0.450 76 G N -1.672 106.936 108.800 -0.320 0.000 2.160 76 G HA2 -0.334 3.656 3.960 0.050 0.000 0.244 76 G HA3 -0.334 3.656 3.960 0.050 0.000 0.244 76 G C -0.144 174.545 174.900 -0.352 0.000 1.022 76 G CA -0.240 44.654 45.100 -0.343 0.000 0.741 76 G HN 0.232 nan 8.290 nan 0.000 0.508 77 Y N 0.256 120.514 120.300 -0.070 0.000 2.330 77 Y HA 0.566 5.148 4.550 0.053 0.000 0.336 77 Y C 0.664 176.552 175.900 -0.019 0.000 1.036 77 Y CA -0.703 57.377 58.100 -0.032 0.000 1.125 77 Y CB 1.572 40.019 38.460 -0.021 0.000 1.194 77 Y HN 0.140 nan 8.280 nan 0.000 0.469 78 E N 2.049 122.352 120.200 0.172 0.000 2.390 78 E HA 0.565 4.945 4.350 0.050 0.000 0.261 78 E C -0.649 176.004 176.600 0.089 0.000 1.076 78 E CA -0.372 56.090 56.400 0.104 0.000 0.905 78 E CB 0.890 30.633 29.700 0.072 0.000 0.984 78 E HN 0.523 nan 8.360 nan 0.000 0.427 79 V N 0.909 120.856 119.914 0.056 0.000 3.141 79 V HA 0.742 4.892 4.120 0.050 0.000 0.312 79 V C -1.892 174.211 176.094 0.015 0.000 1.157 79 V CA -1.516 60.798 62.300 0.024 0.000 1.041 79 V CB 1.012 32.844 31.823 0.015 0.000 1.071 79 V HN 0.894 nan 8.190 nan 0.000 0.441 83 L N 1.707 122.934 121.223 0.006 0.000 2.312 83 L HA 0.678 5.048 4.340 0.050 0.000 0.281 83 L C -1.774 175.107 176.870 0.018 0.000 1.070 83 L CA -1.570 53.279 54.840 0.014 0.000 0.805 83 L CB 1.533 43.597 42.059 0.009 0.000 1.174 83 L HN 0.424 nan 8.230 nan 0.000 0.434 84 P HA 0.125 nan 4.420 nan 0.000 0.269 84 P C -0.678 176.639 177.300 0.028 0.000 1.215 84 P CA -0.349 62.765 63.100 0.024 0.000 0.780 84 P CB 0.762 32.477 31.700 0.026 0.000 0.898 85 V N 0.418 120.347 119.914 0.025 0.000 3.096 85 V HA 0.812 4.962 4.120 0.050 0.000 0.319 85 V C -0.009 176.104 176.094 0.031 0.000 1.082 85 V CA -0.783 61.534 62.300 0.027 0.000 1.022 85 V CB 1.617 33.453 31.823 0.021 0.000 1.103 85 V HN 0.481 nan 8.190 nan 0.000 0.455 86 V N -1.201 118.735 119.914 0.036 0.000 3.141 86 V HA 0.694 4.843 4.120 0.050 0.000 0.312 86 V C -0.382 175.732 176.094 0.033 0.000 1.157 86 V CA -0.813 61.508 62.300 0.036 0.000 1.041 86 V CB 1.712 33.562 31.823 0.046 0.000 1.071 86 V HN 1.037 nan 8.190 nan 0.000 0.441 87 E N 0.867 121.084 120.200 0.028 0.000 2.349 87 E HA 0.571 4.951 4.350 0.050 0.000 0.265 87 E C 0.512 177.131 176.600 0.031 0.000 1.064 87 E CA 0.565 56.981 56.400 0.026 0.000 0.886 87 E CB 1.283 30.995 29.700 0.019 0.000 1.036 87 E HN 1.569 nan 8.360 nan 0.000 0.413 88 G N 2.426 111.245 108.800 0.031 0.000 2.693 88 G HA2 -0.202 3.788 3.960 0.050 0.000 0.226 88 G HA3 -0.202 3.788 3.960 0.050 0.000 0.226 88 G C -2.659 172.275 174.900 0.056 0.000 1.354 88 G CA -1.156 43.965 45.100 0.035 0.000 0.873 88 G HN 0.417 nan 8.290 nan 0.000 0.562 89 P HA 0.440 nan 4.420 nan 0.000 0.269 89 P C 0.243 177.649 177.300 0.178 0.000 1.209 89 P CA 0.300 63.477 63.100 0.128 0.000 0.776 89 P CB 1.214 33.002 31.700 0.145 0.000 0.876 90 V N 0.759 120.776 119.914 0.172 0.000 3.001 90 V HA 0.653 4.803 4.120 0.050 0.000 0.314 90 V C -1.513 174.643 176.094 0.103 0.000 1.099 90 V CA -1.060 61.333 62.300 0.154 0.000 0.989 90 V CB 2.077 33.942 31.823 0.071 0.000 1.040 90 V HN 0.433 nan 8.190 nan 0.000 0.434 91 Y N 3.087 123.373 120.300 -0.023 0.000 2.350 91 Y HA 0.818 5.388 4.550 0.033 0.000 0.338 91 Y C -0.771 175.090 175.900 -0.065 0.000 0.961 91 Y CA -1.139 56.867 58.100 -0.158 0.000 1.100 91 Y CB 1.688 40.078 38.460 -0.117 0.000 1.179 91 Y HN 0.761 nan 8.280 nan 0.000 0.454 92 I N 6.181 126.288 120.570 -0.772 0.000 2.465 92 I HA 0.382 4.582 4.170 0.050 0.000 0.291 92 I C -1.020 174.496 176.117 -1.002 0.000 1.014 92 I CA -1.068 59.844 61.300 -0.646 0.000 1.093 92 I CB 1.953 39.731 38.000 -0.370 0.000 1.267 92 I HN 0.453 nan 8.210 nan 0.000 0.431 93 K N 6.738 126.587 120.400 -0.918 0.000 2.182 93 K HA 0.688 5.037 4.320 0.050 0.000 0.262 93 K C -1.691 174.566 176.600 -0.571 0.000 0.957 93 K CA -0.355 55.456 56.287 -0.793 0.000 0.842 93 K CB 1.431 33.295 32.500 -1.060 0.000 1.099 93 K HN 0.629 nan 8.250 nan 0.000 0.438 94 L N 4.389 125.379 121.223 -0.389 0.000 2.457 94 L HA 0.421 4.791 4.340 0.050 0.000 0.266 94 L C -1.365 175.345 176.870 -0.266 0.000 0.979 94 L CA -0.614 54.044 54.840 -0.303 0.000 0.857 94 L CB 1.448 43.342 42.059 -0.275 0.000 1.213 94 L HN 0.716 nan 8.230 nan 0.000 0.418 95 N N 2.662 121.228 118.700 -0.223 0.000 2.457 95 N HA 0.249 5.019 4.740 0.050 0.000 0.250 95 N C 0.791 176.163 175.510 -0.229 0.000 0.982 95 N CA 0.087 53.037 53.050 -0.166 0.000 0.941 95 N CB 2.092 40.522 38.487 -0.095 0.000 1.120 95 N HN 0.756 nan 8.380 nan 0.000 0.505 96 G N 3.252 111.887 108.800 -0.274 0.000 2.484 96 G HA2 -0.227 3.762 3.960 0.050 0.000 0.218 96 G HA3 -0.227 3.762 3.960 0.050 0.000 0.218 96 G C 1.377 176.206 174.900 -0.118 0.000 1.130 96 G CA 0.823 45.694 45.100 -0.381 0.000 0.784 96 G HN 0.713 nan 8.290 nan 0.000 0.543 97 K N 0.929 121.164 120.400 -0.275 0.000 2.044 97 K HA 0.016 4.366 4.320 0.050 0.000 0.204 97 K C 1.688 178.159 176.600 -0.215 0.000 1.049 97 K CA 1.472 57.470 56.287 -0.481 0.000 0.945 97 K CB -0.218 31.565 32.500 -1.196 0.000 0.724 97 K HN 0.322 nan 8.250 nan 0.000 0.440 98 N N -0.855 117.747 118.700 -0.163 0.000 2.171 98 N HA 0.169 4.938 4.740 0.050 0.000 0.212 98 N C 0.878 176.353 175.510 -0.058 0.000 1.184 98 N CA 0.213 53.211 53.050 -0.087 0.000 0.888 98 N CB 1.107 39.554 38.487 -0.067 0.000 1.038 98 N HN 0.436 nan 8.380 nan 0.000 0.517 99 G N 0.115 108.869 108.800 -0.077 0.000 2.184 99 G HA2 -0.301 3.689 3.960 0.050 0.000 0.264 99 G HA3 -0.301 3.689 3.960 0.050 0.000 0.264 99 G C -0.155 174.712 174.900 -0.054 0.000 0.975 99 G CA 0.357 45.418 45.100 -0.064 0.000 0.642 99 G HN 0.482 nan 8.290 nan 0.000 0.536 100 L N 0.852 122.050 121.223 -0.042 0.000 2.540 100 L HA 0.532 4.902 4.340 0.050 0.000 0.276 100 L C 0.542 177.374 176.870 -0.064 0.000 1.212 100 L CA 0.493 55.335 54.840 0.003 0.000 0.893 100 L CB 0.661 42.753 42.059 0.055 0.000 1.138 100 L HN 0.591 nan 8.230 nan 0.000 0.491 101 C N 6.285 125.570 119.300 -0.025 0.000 2.701 101 C HA 0.787 5.276 4.460 0.050 0.000 0.336 101 C C -1.279 173.715 174.990 0.006 0.000 1.123 101 C CA -0.475 58.471 59.018 -0.120 0.000 1.326 101 C CB 0.404 28.091 27.740 -0.089 0.000 1.833 101 C HN 0.862 nan 8.230 nan 0.000 0.473 102 Y N 3.363 123.640 120.300 -0.037 0.000 2.677 102 Y HA 0.751 5.314 4.550 0.022 0.000 0.334 102 Y C -1.810 174.077 175.900 -0.022 0.000 1.196 102 Y CA -1.573 56.519 58.100 -0.013 0.000 1.059 102 Y CB 0.953 39.423 38.460 0.018 0.000 1.315 102 Y HN 0.755 nan 8.280 nan 0.000 0.455 103 L N 2.813 124.194 121.223 0.262 0.000 2.381 103 L HA 0.708 5.078 4.340 0.050 0.000 0.274 103 L C -1.832 175.176 176.870 0.232 0.000 0.988 103 L CA -0.407 54.536 54.840 0.171 0.000 0.824 103 L CB 1.595 43.691 42.059 0.061 0.000 1.263 103 L HN 0.816 nan 8.230 nan 0.000 0.410 104 D N 2.150 122.715 120.400 0.275 0.000 2.419 104 D HA 0.266 4.936 4.640 0.050 0.000 0.234 104 D C -0.759 175.660 176.300 0.198 0.000 1.014 104 D CA -0.242 53.895 54.000 0.229 0.000 0.919 104 D CB 2.311 43.281 40.800 0.284 0.000 1.366 104 D HN 0.402 nan 8.370 nan 0.000 0.490 105 S N 0.584 116.368 115.700 0.139 0.000 2.537 105 S HA 0.072 4.572 4.470 0.050 0.000 0.286 105 S C -0.879 173.831 174.600 0.184 0.000 1.299 105 S CA -0.126 58.151 58.200 0.127 0.000 1.067 105 S CB -0.092 63.146 63.200 0.063 0.000 0.864 105 S HN 0.345 nan 8.310 nan 0.000 0.494 106 Y N 4.009 124.325 120.300 0.026 0.000 2.328 106 Y HA 0.590 5.161 4.550 0.034 0.000 0.333 106 Y C 0.276 176.131 175.900 -0.076 0.000 0.958 106 Y CA -0.889 57.209 58.100 -0.003 0.000 1.167 106 Y CB 1.097 39.592 38.460 0.059 0.000 1.151 106 Y HN 0.689 nan 8.280 nan 0.000 0.470 107 A N 4.196 126.699 122.820 -0.528 0.000 2.308 107 A HA 0.410 4.760 4.320 0.050 0.000 0.217 107 A C 1.089 178.094 177.584 -0.966 0.000 1.216 107 A CA 0.434 52.131 52.037 -0.567 0.000 0.864 107 A CB -0.645 18.179 19.000 -0.293 0.000 0.902 107 A HN 0.875 nan 8.150 nan 0.000 0.499 108 G N -1.618 106.133 108.800 -1.749 0.000 2.525 108 G HA2 0.416 4.406 3.960 0.050 0.000 0.287 108 G HA3 0.416 4.406 3.960 0.050 0.000 0.287 108 G C -0.040 174.150 174.900 -1.183 0.000 1.350 108 G CA -0.295 43.961 45.100 -1.407 0.000 1.039 108 G HN 0.529 nan 8.290 nan 0.000 0.513 109 H N -2.101 116.819 119.070 -0.250 0.000 2.767 109 H HA 0.261 4.851 4.556 0.057 0.000 0.260 109 H C 0.075 175.519 175.328 0.193 0.000 1.172 109 H CA -0.364 55.681 56.048 -0.005 0.000 1.048 109 H CB 0.077 29.829 29.762 -0.018 0.000 1.697 109 H HN 0.491 nan 8.280 nan 0.000 0.606 110 H N 0.861 120.076 119.070 0.243 0.000 2.505 110 H HA 0.545 5.131 4.556 0.050 0.000 0.355 110 H C 0.124 175.434 175.328 -0.031 0.000 1.179 110 H CA -0.871 55.165 56.048 -0.019 0.000 1.343 110 H CB 1.088 30.758 29.762 -0.153 0.000 1.501 110 H HN 0.002 nan 8.280 nan 0.000 0.569 111 R N 0.961 121.409 120.500 -0.086 0.000 2.584 111 R HA 0.467 4.836 4.340 0.050 0.000 0.276 111 R C -0.224 176.049 176.300 -0.045 0.000 1.046 111 R CA -0.294 55.791 56.100 -0.025 0.000 0.906 111 R CB 2.017 32.343 30.300 0.043 0.000 1.215 111 R HN 1.065 nan 8.270 nan 0.000 0.449 112 G N 0.180 109.008 108.800 0.045 0.000 2.362 112 G HA2 -0.108 3.881 3.960 0.050 0.000 0.517 112 G HA3 -0.108 3.881 3.960 0.050 0.000 0.517 112 G C -1.734 173.257 174.900 0.150 0.000 1.256 112 G CA -0.656 44.515 45.100 0.117 0.000 1.027 112 G HN 0.367 nan 8.290 nan 0.000 0.491 113 V N 0.747 120.702 119.914 0.069 0.000 2.444 113 V HA 0.632 4.782 4.120 0.050 0.000 0.294 113 V C 0.374 176.392 176.094 -0.127 0.000 1.022 113 V CA -0.591 61.627 62.300 -0.137 0.000 0.850 113 V CB 1.383 32.891 31.823 -0.526 0.000 0.992 113 V HN 0.697 nan 8.190 nan 0.000 0.426 114 L N 5.126 126.232 121.223 -0.194 0.000 2.275 114 L HA 0.598 4.968 4.340 0.050 0.000 0.288 114 L C -0.602 176.209 176.870 -0.098 0.000 1.046 114 L CA -0.675 54.039 54.840 -0.209 0.000 0.805 114 L CB 1.867 43.765 42.059 -0.269 0.000 1.193 114 L HN 0.389 nan 8.230 nan 0.000 0.426 115 V N 2.304 122.209 119.914 -0.014 0.000 2.326 115 V HA 0.181 4.330 4.120 0.050 0.000 0.281 115 V C 0.242 176.358 176.094 0.036 0.000 1.015 115 V CA -0.429 61.902 62.300 0.052 0.000 0.823 115 V CB 1.367 33.288 31.823 0.163 0.000 1.009 115 V HN 0.781 nan 8.190 nan 0.000 0.436 116 S N 4.995 120.687 115.700 -0.015 0.000 2.416 116 S HA 0.277 4.777 4.470 0.050 0.000 0.287 116 S C -0.117 174.441 174.600 -0.069 0.000 1.139 116 S CA -0.438 57.724 58.200 -0.062 0.000 1.058 116 S CB -0.131 63.034 63.200 -0.058 0.000 0.967 116 S HN 0.788 nan 8.310 nan 0.000 0.495 117 C N 6.464 125.718 119.300 -0.078 0.000 2.265 117 C HA 0.586 5.076 4.460 0.050 0.000 0.332 117 C C 0.025 174.874 174.990 -0.236 0.000 1.248 117 C CA -0.928 58.032 59.018 -0.098 0.000 1.727 117 C CB -0.094 27.678 27.740 0.054 0.000 2.348 117 C HN 0.747 nan 8.230 nan 0.000 0.519 118 Q N 1.833 121.342 119.800 -0.485 0.000 2.377 118 Q HA 0.653 5.023 4.340 0.050 0.000 0.271 118 Q C -0.871 174.783 176.000 -0.578 0.000 1.077 118 Q CA -0.163 55.273 55.803 -0.611 0.000 0.820 118 Q CB 2.443 30.631 28.738 -0.917 0.000 1.347 118 Q HN 0.751 nan 8.270 nan 0.000 0.444 119 S N 0.709 116.204 115.700 -0.342 0.000 2.541 119 S HA 0.389 4.889 4.470 0.050 0.000 0.280 119 S C -0.145 174.365 174.600 -0.149 0.000 1.112 119 S CA -0.533 57.576 58.200 -0.153 0.000 0.925 119 S CB 0.707 63.902 63.200 -0.008 0.000 1.067 119 S HN 0.543 nan 8.310 nan 0.000 0.479 120 Y N 0.111 120.444 120.300 0.056 0.000 2.457 120 Y HA 0.154 4.734 4.550 0.049 0.000 0.292 120 Y C 0.085 175.816 175.900 -0.282 0.000 1.125 120 Y CA 0.823 58.878 58.100 -0.075 0.000 1.254 120 Y CB 0.037 38.469 38.460 -0.046 0.000 1.012 120 Y HN 0.566 nan 8.280 nan 0.000 0.555 121 Y N -0.692 119.699 120.300 0.153 0.000 2.446 121 Y HA 0.307 4.887 4.550 0.050 0.000 0.345 121 Y C 0.246 176.176 175.900 0.050 0.000 0.984 121 Y CA -1.706 56.451 58.100 0.095 0.000 1.058 121 Y CB 1.162 39.676 38.460 0.090 0.000 1.220 121 Y HN -0.411 nan 8.280 nan 0.000 0.455 122 E N 0.797 121.116 120.200 0.199 0.000 2.413 122 E HA 0.346 4.725 4.350 0.050 0.000 0.263 122 E C 0.900 177.572 176.600 0.120 0.000 1.015 122 E CA 1.062 57.533 56.400 0.118 0.000 0.916 122 E CB 0.656 30.410 29.700 0.090 0.000 0.947 122 E HN 1.025 nan 8.360 nan 0.000 0.440 123 G N 1.806 110.652 108.800 0.076 0.000 2.345 123 G HA2 -0.213 3.776 3.960 0.050 0.000 0.218 123 G HA3 -0.213 3.776 3.960 0.050 0.000 0.218 123 G C 0.765 175.700 174.900 0.059 0.000 1.058 123 G CA 0.041 45.177 45.100 0.061 0.000 0.632 123 G HN 1.096 nan 8.290 nan 0.000 0.508 124 G N 0.546 109.393 108.800 0.078 0.000 2.569 124 G HA2 0.507 4.497 3.960 0.050 0.000 0.249 124 G HA3 0.507 4.497 3.960 0.050 0.000 0.249 124 G C 0.431 175.348 174.900 0.027 0.000 1.216 124 G CA -0.269 44.868 45.100 0.062 0.000 0.845 124 G HN 0.566 nan 8.290 nan 0.000 0.568 125 I N 1.441 122.021 120.570 0.017 0.000 2.556 125 I HA 0.050 4.250 4.170 0.050 0.000 0.284 125 I C -0.222 175.867 176.117 -0.048 0.000 1.114 125 I CA 0.100 61.405 61.300 0.009 0.000 1.418 125 I CB 0.735 38.765 38.000 0.050 0.000 1.394 125 I HN 0.353 nan 8.210 nan 0.000 0.552 126 N N 6.455 125.118 118.700 -0.062 0.000 2.727 126 N HA 0.318 5.088 4.740 0.050 0.000 0.252 126 N C -0.562 174.870 175.510 -0.129 0.000 1.283 126 N CA -0.181 52.802 53.050 -0.111 0.000 0.782 126 N CB 1.748 40.176 38.487 -0.098 0.000 1.199 126 N HN 0.611 nan 8.380 nan 0.000 0.520 130 G N 0.582 109.459 108.800 0.129 0.000 2.354 130 G HA2 0.152 4.142 3.960 0.050 0.000 0.582 130 G HA3 0.152 4.142 3.960 0.050 0.000 0.582 130 G C -2.076 172.861 174.900 0.061 0.000 1.316 130 G CA -1.333 43.791 45.100 0.040 0.000 0.995 130 G HN 0.783 nan 8.290 nan 0.000 0.573 131 H N -0.383 118.748 119.070 0.102 0.000 2.646 131 H HA 0.603 5.187 4.556 0.047 0.000 0.325 131 H C 0.911 176.284 175.328 0.077 0.000 1.075 131 H CA 0.059 56.148 56.048 0.068 0.000 1.421 131 H CB 0.867 30.657 29.762 0.047 0.000 1.461 131 H HN 0.492 nan 8.280 nan 0.000 0.525 132 L N 5.202 126.461 121.223 0.058 0.000 2.375 132 L HA 0.392 4.762 4.340 0.050 0.000 0.268 132 L C -2.095 174.816 176.870 0.067 0.000 1.058 132 L CA -2.351 52.425 54.840 -0.107 0.000 0.803 132 L CB 1.022 42.998 42.059 -0.137 0.000 1.212 132 L HN 0.448 nan 8.230 nan 0.000 0.451 133 P HA 0.068 nan 4.420 nan 0.000 0.268 133 P C 0.662 178.073 177.300 0.185 0.000 1.205 133 P CA -0.097 63.069 63.100 0.111 0.000 0.771 133 P CB 0.603 32.346 31.700 0.072 0.000 0.858 134 L N 1.775 123.081 121.223 0.138 0.000 2.127 134 L HA -0.160 4.210 4.340 0.050 0.000 0.211 134 L C 1.468 178.475 176.870 0.228 0.000 1.089 134 L CA 1.666 56.593 54.840 0.144 0.000 0.757 134 L CB -0.557 41.546 42.059 0.074 0.000 0.899 134 L HN 0.494 nan 8.230 nan 0.000 0.434 135 D N -0.862 119.630 120.400 0.153 0.000 2.388 135 D HA -0.058 4.612 4.640 0.050 0.000 0.221 135 D C 1.816 178.141 176.300 0.043 0.000 1.133 135 D CA -0.220 53.846 54.000 0.110 0.000 0.831 135 D CB 0.084 40.922 40.800 0.064 0.000 0.962 135 D HN 0.102 nan 8.370 nan 0.000 0.502 136 L N -0.345 120.882 121.223 0.007 0.000 2.081 136 L HA -0.021 4.349 4.340 0.050 0.000 0.212 136 L C 0.836 177.404 176.870 -0.503 0.000 1.080 136 L CA 1.626 56.286 54.840 -0.300 0.000 0.754 136 L CB -0.494 41.265 42.059 -0.501 0.000 0.893 136 L HN -0.013 nan 8.230 nan 0.000 0.433 137 F N -1.733 118.117 119.950 -0.168 0.000 2.708 137 F HA 0.315 4.871 4.527 0.048 0.000 0.300 137 F C 0.443 176.217 175.800 -0.043 0.000 1.118 137 F CA -0.497 57.421 58.000 -0.136 0.000 1.307 137 F CB -0.067 38.815 39.000 -0.197 0.000 0.986 137 F HN -0.263 nan 8.300 nan 0.000 0.522 138 V N 0.000 119.970 119.914 0.094 0.000 2.409 138 V HA 0.000 4.150 4.120 0.050 0.000 0.244 138 V CA 0.000 62.340 62.300 0.067 0.000 1.235 138 V CB 0.000 31.860 31.823 0.062 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556