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 3g71_1_F DATA FIRST_RESID 1 DATA SEQUENCE PVYVDFDVPA DLEDDALEAL EVARDTGAVK KGTNETTKSI ERGSAELVFV DATA SEQUENCE AEDVQPEEIV MHIPELADEK GVPFIFVEQQ DDLGHAAGLE VGSAAAAVTD DATA SEQUENCE AGEADADVED 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 0.000 177.036 177.300 -0.441 0.000 1.155 1 P CA 0.000 62.771 63.100 -0.549 0.000 0.800 1 P CB 0.000 31.508 31.700 -0.321 0.000 0.726 2 V N -0.719 118.973 119.914 -0.370 0.000 2.649 2 V HA -0.069 4.051 4.120 -0.000 0.000 0.248 2 V C 2.129 178.172 176.094 -0.086 0.000 1.054 2 V CA 1.758 63.970 62.300 -0.146 0.000 1.073 2 V CB -1.404 30.411 31.823 -0.013 0.000 0.699 2 V HN 0.423 nan 8.190 nan 0.000 0.463 3 Y N 0.250 120.499 120.300 -0.085 0.000 2.500 3 Y HA 0.615 5.165 4.550 0.000 0.000 0.270 3 Y C 0.838 176.678 175.900 -0.100 0.000 1.134 3 Y CA -0.713 57.356 58.100 -0.052 0.000 1.293 3 Y CB -0.884 37.560 38.460 -0.026 0.000 1.063 3 Y HN 0.038 nan 8.280 nan 0.000 0.534 4 V N 3.206 122.793 119.914 -0.544 0.000 2.406 4 V HA 0.074 4.194 4.120 -0.000 0.000 0.272 4 V C 0.039 175.940 176.094 -0.321 0.000 1.043 4 V CA -0.304 61.537 62.300 -0.765 0.000 0.915 4 V CB 1.198 32.372 31.823 -1.082 0.000 0.988 4 V HN 0.382 nan 8.190 nan 0.000 0.466 5 D N 3.800 124.126 120.400 -0.124 0.000 2.441 5 D HA 0.198 4.838 4.640 -0.000 0.000 0.210 5 D C -0.196 176.251 176.300 0.245 0.000 1.102 5 D CA 0.641 54.706 54.000 0.109 0.000 0.840 5 D CB 0.981 41.956 40.800 0.291 0.000 0.990 5 D HN 0.566 nan 8.370 nan 0.000 0.505 6 F N -0.130 119.900 119.950 0.132 0.000 2.628 6 F HA 0.445 4.972 4.527 -0.000 0.000 0.309 6 F C -1.167 174.695 175.800 0.103 0.000 1.108 6 F CA -1.477 56.590 58.000 0.112 0.000 0.971 6 F CB 1.168 40.244 39.000 0.127 0.000 1.279 6 F HN -0.415 nan 8.300 nan 0.000 0.441 7 D N 2.344 122.880 120.400 0.227 0.000 2.280 7 D HA 0.430 5.070 4.640 -0.000 0.000 0.243 7 D C -0.933 175.503 176.300 0.227 0.000 1.129 7 D CA -0.181 53.899 54.000 0.132 0.000 0.848 7 D CB 1.798 42.633 40.800 0.059 0.000 1.107 7 D HN 0.524 nan 8.370 nan 0.000 0.471 8 V N 6.402 126.457 119.914 0.235 0.000 2.432 8 V HA 0.298 4.418 4.120 -0.000 0.000 0.271 8 V C -1.760 174.414 176.094 0.134 0.000 1.046 8 V CA -1.414 61.024 62.300 0.230 0.000 0.945 8 V CB 1.025 33.011 31.823 0.271 0.000 0.992 8 V HN 0.626 nan 8.190 nan 0.000 0.471 9 P HA 0.142 nan 4.420 nan 0.000 0.269 9 P C 0.728 178.069 177.300 0.069 0.000 1.209 9 P CA -0.026 63.116 63.100 0.070 0.000 0.776 9 P CB 0.821 32.553 31.700 0.053 0.000 0.876 10 A N 2.702 125.556 122.820 0.056 0.000 1.986 10 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 10 A C 1.525 179.142 177.584 0.055 0.000 1.171 10 A CA 2.286 54.356 52.037 0.055 0.000 0.640 10 A CB -1.378 17.648 19.000 0.042 0.000 0.811 10 A HN 0.605 nan 8.150 nan 0.000 0.451 11 D N -0.530 119.898 120.400 0.046 0.000 2.117 11 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 11 D C 1.794 178.123 176.300 0.047 0.000 0.982 11 D CA 0.939 54.963 54.000 0.041 0.000 0.828 11 D CB -0.140 40.678 40.800 0.031 0.000 0.967 11 D HN 0.404 nan 8.370 nan 0.000 0.464 12 L N 0.497 121.751 121.223 0.052 0.000 2.156 12 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 12 L C 2.255 179.171 176.870 0.076 0.000 1.095 12 L CA 1.047 55.918 54.840 0.053 0.000 0.770 12 L CB -0.002 42.086 42.059 0.048 0.000 0.914 12 L HN 0.067 nan 8.230 nan 0.000 0.439 13 E N -0.347 119.909 120.200 0.093 0.000 2.107 13 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 13 E C 1.491 178.164 176.600 0.122 0.000 0.982 13 E CA 0.991 57.466 56.400 0.125 0.000 0.809 13 E CB 0.193 29.967 29.700 0.124 0.000 0.756 13 E HN 0.472 nan 8.360 nan 0.000 0.459 14 D N 0.914 121.367 120.400 0.089 0.000 2.117 14 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 14 D C 1.440 177.787 176.300 0.079 0.000 0.987 14 D CA 1.049 55.095 54.000 0.076 0.000 0.829 14 D CB -0.156 40.678 40.800 0.056 0.000 0.961 14 D HN 0.205 nan 8.370 nan 0.000 0.460 15 D N 0.617 121.063 120.400 0.076 0.000 2.117 15 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 15 D C 2.044 178.409 176.300 0.108 0.000 0.987 15 D CA 1.194 55.238 54.000 0.073 0.000 0.829 15 D CB -0.316 40.517 40.800 0.055 0.000 0.961 15 D HN 0.118 nan 8.370 nan 0.000 0.460 16 A N 0.388 123.299 122.820 0.152 0.000 1.902 16 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 16 A C 2.292 180.076 177.584 0.335 0.000 1.181 16 A CA 0.911 53.118 52.037 0.284 0.000 0.623 16 A CB -0.704 18.478 19.000 0.305 0.000 0.818 16 A HN 0.220 nan 8.150 nan 0.000 0.443 17 L N -1.023 120.322 121.223 0.203 0.000 2.240 17 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 17 L C 2.448 179.333 176.870 0.024 0.000 1.106 17 L CA 0.947 55.828 54.840 0.070 0.000 0.793 17 L CB -0.410 41.692 42.059 0.072 0.000 0.927 17 L HN 0.465 nan 8.230 nan 0.000 0.446 18 E N 0.384 120.617 120.200 0.055 0.000 2.072 18 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 18 E C 2.306 178.922 176.600 0.027 0.000 0.982 18 E CA 1.025 57.445 56.400 0.034 0.000 0.803 18 E CB -0.059 29.666 29.700 0.041 0.000 0.755 18 E HN 0.462 nan 8.360 nan 0.000 0.453 19 A N 0.843 123.699 122.820 0.060 0.000 2.015 19 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 19 A C 2.046 179.654 177.584 0.039 0.000 1.163 19 A CA 0.747 52.825 52.037 0.068 0.000 0.646 19 A CB -0.231 18.842 19.000 0.121 0.000 0.806 19 A HN 0.183 nan 8.150 nan 0.000 0.448 20 L N -0.222 120.989 121.223 -0.019 0.000 2.179 20 L HA 0.013 4.354 4.340 -0.000 0.000 0.208 20 L C 2.051 178.848 176.870 -0.122 0.000 1.096 20 L CA 1.783 56.532 54.840 -0.152 0.000 0.779 20 L CB -0.452 41.332 42.059 -0.458 0.000 0.922 20 L HN 0.459 nan 8.230 nan 0.000 0.443 21 E N -0.850 119.295 120.200 -0.090 0.000 2.150 21 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 21 E C 1.954 178.520 176.600 -0.057 0.000 0.985 21 E CA 1.507 57.857 56.400 -0.083 0.000 0.814 21 E CB -0.035 29.624 29.700 -0.069 0.000 0.752 21 E HN 0.537 nan 8.360 nan 0.000 0.466 22 V N -2.577 117.317 119.914 -0.033 0.000 3.608 22 V HA 0.261 4.381 4.120 -0.000 0.000 0.269 22 V C 1.857 177.942 176.094 -0.016 0.000 1.245 22 V CA 0.873 63.161 62.300 -0.020 0.000 1.138 22 V CB 0.259 32.078 31.823 -0.005 0.000 0.841 22 V HN 0.121 nan 8.190 nan 0.000 0.451 23 A N 2.154 124.961 122.820 -0.021 0.000 2.072 23 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 23 A C 2.394 179.964 177.584 -0.023 0.000 1.156 23 A CA 1.176 53.205 52.037 -0.012 0.000 0.701 23 A CB -0.274 18.725 19.000 -0.002 0.000 0.816 23 A HN 0.741 nan 8.150 nan 0.000 0.458 24 R N -0.777 119.699 120.500 -0.041 0.000 2.140 24 R HA 0.083 4.423 4.340 -0.000 0.000 0.213 24 R C 0.566 176.846 176.300 -0.033 0.000 1.059 24 R CA 1.118 57.193 56.100 -0.042 0.000 1.000 24 R CB -0.419 29.844 30.300 -0.062 0.000 0.910 24 R HN 0.198 nan 8.270 nan 0.000 0.455 25 D N 0.383 120.764 120.400 -0.032 0.000 2.347 25 D HA 0.009 4.649 4.640 -0.000 0.000 0.213 25 D C 0.690 176.980 176.300 -0.016 0.000 0.985 25 D CA 1.085 55.070 54.000 -0.025 0.000 0.879 25 D CB 0.627 41.411 40.800 -0.027 0.000 0.919 25 D HN 0.338 nan 8.370 nan 0.000 0.526 26 T N -1.071 113.475 114.554 -0.013 0.000 3.397 26 T HA 0.230 4.580 4.350 -0.000 0.000 0.233 26 T C 1.368 176.064 174.700 -0.005 0.000 0.969 26 T CA 0.395 62.490 62.100 -0.007 0.000 1.316 26 T CB -0.234 68.631 68.868 -0.004 0.000 1.175 26 T HN 0.085 nan 8.240 nan 0.000 0.381 27 G N 1.406 110.204 108.800 -0.003 0.000 3.152 27 G HA2 0.583 4.543 3.960 -0.000 0.000 0.157 27 G HA3 0.583 4.543 3.960 -0.000 0.000 0.157 27 G C -0.438 174.460 174.900 -0.003 0.000 1.786 27 G CA 0.218 45.318 45.100 0.000 0.000 1.055 27 G HN 0.796 nan 8.290 nan 0.000 0.528 28 A N -1.585 121.235 122.820 0.000 0.000 2.520 28 A HA 0.660 4.980 4.320 -0.000 0.000 0.298 28 A C -0.793 176.791 177.584 0.000 0.000 1.051 28 A CA -0.074 51.962 52.037 -0.002 0.000 0.690 28 A CB 1.575 20.575 19.000 0.001 0.000 1.281 28 A HN 1.803 nan 8.150 nan 0.000 0.402 29 V N -1.176 118.733 119.914 -0.009 0.000 3.040 29 V HA 0.815 4.935 4.120 -0.000 0.000 0.312 29 V C -0.962 175.128 176.094 -0.007 0.000 1.115 29 V CA -1.223 61.072 62.300 -0.009 0.000 0.998 29 V CB 2.055 33.855 31.823 -0.039 0.000 1.042 29 V HN 0.710 nan 8.190 nan 0.000 0.433 30 K N 1.951 122.352 120.400 0.003 0.000 2.206 30 K HA 0.602 4.922 4.320 -0.000 0.000 0.264 30 K C -0.927 175.672 176.600 -0.001 0.000 0.967 30 K CA -0.423 55.867 56.287 0.005 0.000 0.844 30 K CB 2.034 34.545 32.500 0.018 0.000 1.099 30 K HN 0.815 nan 8.250 nan 0.000 0.441 31 K N 0.560 120.957 120.400 -0.005 0.000 2.244 31 K HA 0.684 5.004 4.320 -0.000 0.000 0.260 31 K C -0.138 176.465 176.600 0.004 0.000 0.951 31 K CA -0.841 55.441 56.287 -0.008 0.000 0.826 31 K CB 1.801 34.291 32.500 -0.016 0.000 1.108 31 K HN 0.760 nan 8.250 nan 0.000 0.433 32 G N 0.992 109.797 108.800 0.009 0.000 2.697 32 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 32 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 32 G C 0.423 175.335 174.900 0.020 0.000 1.179 32 G CA -0.549 44.559 45.100 0.014 0.000 0.765 32 G HN 0.478 nan 8.290 nan 0.000 0.649 33 T N 1.041 115.609 114.554 0.022 0.000 2.788 33 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 33 T C 2.242 176.971 174.700 0.050 0.000 1.044 33 T CA 1.852 63.970 62.100 0.031 0.000 1.139 33 T CB -0.192 68.699 68.868 0.039 0.000 0.867 33 T HN 0.594 nan 8.240 nan 0.000 0.454 34 N N 1.179 119.902 118.700 0.037 0.000 2.106 34 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 34 N C 1.810 177.338 175.510 0.031 0.000 1.029 34 N CA 1.247 54.317 53.050 0.034 0.000 0.848 34 N CB -0.143 38.353 38.487 0.016 0.000 1.007 34 N HN 0.490 nan 8.380 nan 0.000 0.423 35 E N -1.168 119.046 120.200 0.024 0.000 2.268 35 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 35 E C 1.354 177.969 176.600 0.025 0.000 0.995 35 E CA 1.028 57.441 56.400 0.021 0.000 0.836 35 E CB 0.015 29.724 29.700 0.015 0.000 0.763 35 E HN 0.428 nan 8.360 nan 0.000 0.491 36 T N 0.314 114.885 114.554 0.028 0.000 2.851 36 T HA -0.081 4.269 4.350 -0.000 0.000 0.262 36 T C 2.039 176.754 174.700 0.024 0.000 1.043 36 T CA 1.364 63.480 62.100 0.026 0.000 1.140 36 T CB -0.254 68.624 68.868 0.016 0.000 0.872 36 T HN 0.135 nan 8.240 nan 0.000 0.446 37 T N 2.242 116.823 114.554 0.045 0.000 2.788 37 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 37 T C 1.951 176.681 174.700 0.050 0.000 1.044 37 T CA 1.010 63.156 62.100 0.077 0.000 1.139 37 T CB -0.155 68.821 68.868 0.179 0.000 0.867 37 T HN 0.400 nan 8.240 nan 0.000 0.454 38 K N 0.940 121.362 120.400 0.037 0.000 2.217 38 K HA 0.067 4.387 4.320 -0.000 0.000 0.202 38 K C 2.680 179.294 176.600 0.022 0.000 1.051 38 K CA 0.879 57.181 56.287 0.025 0.000 0.952 38 K CB -0.057 32.454 32.500 0.018 0.000 0.736 38 K HN 0.136 nan 8.250 nan 0.000 0.453 39 S N 1.222 116.936 115.700 0.024 0.000 2.387 39 S HA -0.011 4.459 4.470 -0.000 0.000 0.226 39 S C 1.888 176.501 174.600 0.023 0.000 1.026 39 S CA 0.842 59.056 58.200 0.023 0.000 0.972 39 S CB -0.092 63.124 63.200 0.027 0.000 0.814 39 S HN 0.199 nan 8.310 nan 0.000 0.477 40 I N 1.297 121.881 120.570 0.022 0.000 2.439 40 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 40 I C 2.302 178.432 176.117 0.020 0.000 1.139 40 I CA 1.115 62.426 61.300 0.019 0.000 1.438 40 I CB -0.274 37.730 38.000 0.008 0.000 1.085 40 I HN 0.283 nan 8.210 nan 0.000 0.427 41 E N 0.652 120.865 120.200 0.022 0.000 2.112 41 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 41 E C 2.101 178.711 176.600 0.016 0.000 0.979 41 E CA 0.623 57.035 56.400 0.019 0.000 0.814 41 E CB 0.058 29.770 29.700 0.020 0.000 0.762 41 E HN 0.372 nan 8.360 nan 0.000 0.460 42 R N -0.507 120.003 120.500 0.015 0.000 2.299 42 R HA 0.060 4.400 4.340 -0.000 0.000 0.197 42 R C 1.250 177.558 176.300 0.013 0.000 0.971 42 R CA 0.557 56.665 56.100 0.013 0.000 1.030 42 R CB 0.359 30.667 30.300 0.012 0.000 0.932 42 R HN 0.283 nan 8.270 nan 0.000 0.477 43 G N 0.567 109.376 108.800 0.016 0.000 2.212 43 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.266 43 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.266 43 G C 0.783 175.694 174.900 0.017 0.000 0.978 43 G CA 0.697 45.807 45.100 0.016 0.000 0.632 43 G HN 0.459 nan 8.290 nan 0.000 0.537 44 S N -0.298 115.412 115.700 0.017 0.000 2.906 44 S HA 0.662 5.132 4.470 -0.000 0.000 0.234 44 S C 0.725 175.339 174.600 0.024 0.000 0.973 44 S CA 0.926 59.137 58.200 0.018 0.000 1.036 44 S CB 0.345 63.554 63.200 0.016 0.000 0.798 44 S HN 1.836 nan 8.310 nan 0.000 0.498 45 A N 0.359 123.195 122.820 0.027 0.000 2.303 45 A HA 0.650 4.970 4.320 -0.000 0.000 0.320 45 A C 0.557 178.161 177.584 0.034 0.000 1.192 45 A CA -0.743 51.315 52.037 0.035 0.000 0.821 45 A CB 1.079 20.101 19.000 0.037 0.000 1.188 45 A HN 0.376 nan 8.150 nan 0.000 0.492 46 E N 0.995 121.219 120.200 0.040 0.000 2.099 46 E HA 0.205 4.555 4.350 -0.000 0.000 0.191 46 E C -0.534 176.082 176.600 0.027 0.000 0.962 46 E CA 0.540 56.959 56.400 0.032 0.000 0.826 46 E CB 0.305 30.026 29.700 0.034 0.000 0.788 46 E HN 0.536 nan 8.360 nan 0.000 0.461 47 L N 0.741 121.994 121.223 0.051 0.000 2.476 47 L HA 0.310 4.650 4.340 -0.000 0.000 0.269 47 L C -1.314 175.599 176.870 0.071 0.000 0.965 47 L CA -1.003 53.845 54.840 0.013 0.000 0.845 47 L CB 1.987 44.038 42.059 -0.014 0.000 1.259 47 L HN -0.133 nan 8.230 nan 0.000 0.403 48 V N 1.089 121.011 119.914 0.012 0.000 2.483 48 V HA 0.659 4.779 4.120 -0.000 0.000 0.295 48 V C -0.574 175.514 176.094 -0.010 0.000 1.035 48 V CA -0.475 61.877 62.300 0.086 0.000 0.896 48 V CB 1.337 33.195 31.823 0.058 0.000 0.986 48 V HN 0.552 nan 8.190 nan 0.000 0.447 49 F N 2.927 122.892 119.950 0.024 0.000 2.450 49 F HA 0.815 5.342 4.527 -0.000 0.000 0.332 49 F C 0.167 175.985 175.800 0.030 0.000 1.093 49 F CA -0.727 57.294 58.000 0.034 0.000 1.003 49 F CB 2.157 41.181 39.000 0.040 0.000 1.151 49 F HN 0.430 nan 8.300 nan 0.000 0.474 50 V N 2.398 122.453 119.914 0.235 0.000 2.733 50 V HA 0.708 4.828 4.120 -0.000 0.000 0.306 50 V C -0.500 175.793 176.094 0.332 0.000 1.084 50 V CA -1.015 61.411 62.300 0.211 0.000 0.905 50 V CB 1.902 33.799 31.823 0.124 0.000 1.010 50 V HN 0.948 nan 8.190 nan 0.000 0.424 51 A N 3.263 126.232 122.820 0.248 0.000 2.351 51 A HA 0.541 4.861 4.320 -0.000 0.000 0.257 51 A C 0.713 178.470 177.584 0.288 0.000 1.087 51 A CA -0.097 52.082 52.037 0.237 0.000 0.798 51 A CB 0.402 19.494 19.000 0.153 0.000 1.033 51 A HN 0.937 nan 8.150 nan 0.000 0.488 52 E N -0.038 120.272 120.200 0.183 0.000 2.400 52 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 52 E C -0.186 176.437 176.600 0.038 0.000 1.012 52 E CA 0.599 57.033 56.400 0.057 0.000 0.875 52 E CB 0.219 29.871 29.700 -0.080 0.000 0.859 52 E HN 0.835 nan 8.360 nan 0.000 0.498 53 D N 0.667 121.109 120.400 0.070 0.000 2.561 53 D HA 0.004 4.644 4.640 -0.000 0.000 0.232 53 D C -0.050 176.295 176.300 0.075 0.000 1.198 53 D CA -0.208 53.821 54.000 0.048 0.000 0.826 53 D CB -0.052 40.767 40.800 0.032 0.000 0.992 53 D HN -0.191 nan 8.370 nan 0.000 0.490 54 V N 1.131 121.124 119.914 0.131 0.000 2.439 54 V HA 0.155 4.275 4.120 -0.000 0.000 0.271 54 V C 0.302 176.458 176.094 0.103 0.000 1.040 54 V CA -0.101 62.268 62.300 0.115 0.000 1.002 54 V CB 0.877 32.772 31.823 0.119 0.000 1.000 54 V HN 0.218 nan 8.190 nan 0.000 0.477 55 Q N 6.575 126.413 119.800 0.063 0.000 2.320 55 Q HA 0.434 4.774 4.340 -0.000 0.000 0.268 55 Q C -2.414 173.608 176.000 0.037 0.000 1.023 55 Q CA -1.504 54.328 55.803 0.048 0.000 0.744 55 Q CB 2.446 31.203 28.738 0.032 0.000 1.246 55 Q HN 0.668 nan 8.270 nan 0.000 0.462 56 P HA 0.235 nan 4.420 nan 0.000 0.278 56 P C -0.118 177.222 177.300 0.066 0.000 1.238 56 P CA -0.164 62.963 63.100 0.044 0.000 0.794 56 P CB 1.133 32.851 31.700 0.030 0.000 0.955 57 E N 0.640 120.901 120.200 0.102 0.000 2.463 57 E HA -0.171 4.179 4.350 -0.000 0.000 0.201 57 E C 1.254 177.908 176.600 0.090 0.000 1.045 57 E CA 0.786 57.297 56.400 0.185 0.000 0.872 57 E CB 0.093 29.948 29.700 0.259 0.000 0.797 57 E HN 0.550 nan 8.360 nan 0.000 0.538 58 E N 0.605 120.837 120.200 0.053 0.000 2.072 58 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 58 E C 1.842 178.453 176.600 0.020 0.000 0.985 58 E CA 0.804 57.222 56.400 0.031 0.000 0.801 58 E CB -0.023 29.689 29.700 0.020 0.000 0.750 58 E HN 0.265 nan 8.360 nan 0.000 0.452 59 I N -0.211 120.366 120.570 0.010 0.000 2.194 59 I HA -0.258 3.912 4.170 -0.000 0.000 0.246 59 I C 1.894 178.040 176.117 0.048 0.000 1.093 59 I CA 0.911 62.224 61.300 0.022 0.000 1.355 59 I CB -0.070 37.936 38.000 0.010 0.000 1.046 59 I HN 0.016 nan 8.210 nan 0.000 0.413 60 V N -0.599 119.250 119.914 -0.107 0.000 3.661 60 V HA 0.034 4.154 4.120 -0.000 0.000 0.271 60 V C 2.023 177.822 176.094 -0.492 0.000 1.315 60 V CA 0.290 62.398 62.300 -0.320 0.000 1.072 60 V CB 0.452 32.031 31.823 -0.407 0.000 0.830 60 V HN 0.317 nan 8.190 nan 0.000 0.443 61 M N 0.803 120.217 119.600 -0.311 0.000 2.128 61 M HA -0.294 4.186 4.480 -0.000 0.000 0.253 61 M C 2.203 178.455 176.300 -0.080 0.000 1.079 61 M CA 2.588 57.791 55.300 -0.161 0.000 1.082 61 M CB -0.418 32.200 32.600 0.029 0.000 1.335 61 M HN 0.705 nan 8.290 nan 0.000 0.401 62 H N -0.731 118.251 119.070 -0.147 0.000 2.470 62 H HA -0.030 4.526 4.556 0.000 0.000 0.289 62 H C 1.855 177.092 175.328 -0.153 0.000 1.033 62 H CA 1.034 57.014 56.048 -0.113 0.000 1.331 62 H CB -0.766 28.945 29.762 -0.085 0.000 1.414 62 H HN 0.351 nan 8.280 nan 0.000 0.545 63 I N 1.979 122.106 120.570 -0.739 0.000 2.145 63 I HA -0.179 3.991 4.170 -0.000 0.000 0.244 63 I C -0.404 175.357 176.117 -0.592 0.000 1.075 63 I CA 1.219 62.149 61.300 -0.616 0.000 1.332 63 I CB -2.264 35.388 38.000 -0.581 0.000 1.033 63 I HN 0.265 nan 8.210 nan 0.000 0.410 64 P HA -0.153 nan 4.420 nan 0.000 0.217 64 P C 1.734 178.828 177.300 -0.342 0.000 1.150 64 P CA 1.349 63.955 63.100 -0.823 0.000 0.832 64 P CB -0.004 31.518 31.700 -0.295 0.000 0.787 65 E N -0.949 119.164 120.200 -0.146 0.000 2.230 65 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 65 E C 1.754 178.341 176.600 -0.022 0.000 0.987 65 E CA 0.347 56.732 56.400 -0.025 0.000 0.841 65 E CB -0.277 29.432 29.700 0.015 0.000 0.783 65 E HN 0.047 nan 8.360 nan 0.000 0.481 66 L N 0.614 121.799 121.223 -0.063 0.000 2.072 66 L HA 0.019 4.359 4.340 -0.000 0.000 0.205 66 L C 2.202 179.060 176.870 -0.020 0.000 1.079 66 L CA 1.796 56.622 54.840 -0.024 0.000 0.752 66 L CB -0.393 41.664 42.059 -0.004 0.000 0.906 66 L HN 0.080 nan 8.230 nan 0.000 0.436 67 A N -1.057 121.725 122.820 -0.064 0.000 1.969 67 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 67 A C 1.921 179.572 177.584 0.112 0.000 1.169 67 A CA 1.682 53.734 52.037 0.025 0.000 0.635 67 A CB -0.629 18.396 19.000 0.041 0.000 0.810 67 A HN 0.483 nan 8.150 nan 0.000 0.445 68 D N 0.166 120.641 120.400 0.124 0.000 2.144 68 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 68 D C 1.773 178.120 176.300 0.078 0.000 0.978 68 D CA 1.490 55.573 54.000 0.139 0.000 0.833 68 D CB -0.255 40.637 40.800 0.154 0.000 0.961 68 D HN 0.857 nan 8.370 nan 0.000 0.470 69 E N -0.180 120.053 120.200 0.055 0.000 2.465 69 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 69 E C 0.942 177.562 176.600 0.033 0.000 1.053 69 E CA 0.205 56.629 56.400 0.039 0.000 0.869 69 E CB 0.266 29.986 29.700 0.032 0.000 0.977 69 E HN -0.019 nan 8.360 nan 0.000 0.483 70 K N 0.003 120.425 120.400 0.038 0.000 2.438 70 K HA 0.139 4.459 4.320 -0.000 0.000 0.206 70 K C 0.930 177.551 176.600 0.034 0.000 1.081 70 K CA 0.421 56.727 56.287 0.031 0.000 1.053 70 K CB 1.370 33.886 32.500 0.028 0.000 0.908 70 K HN 0.283 nan 8.250 nan 0.000 0.556 71 G N 1.811 110.636 108.800 0.043 0.000 2.186 71 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.266 71 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.266 71 G C 0.298 175.221 174.900 0.038 0.000 0.982 71 G CA 0.615 45.737 45.100 0.036 0.000 0.670 71 G HN 0.127 nan 8.290 nan 0.000 0.533 72 V N 1.868 121.817 119.914 0.058 0.000 2.508 72 V HA 0.358 4.478 4.120 -0.000 0.000 0.281 72 V C -1.328 174.824 176.094 0.098 0.000 1.041 72 V CA -1.174 61.162 62.300 0.060 0.000 1.016 72 V CB 1.246 33.103 31.823 0.056 0.000 0.984 72 V HN 0.119 nan 8.190 nan 0.000 0.478 73 P HA 0.382 nan 4.420 nan 0.000 0.275 73 P C -0.897 176.402 177.300 -0.003 0.000 1.227 73 P CA -0.103 62.968 63.100 -0.048 0.000 0.781 73 P CB 0.446 32.077 31.700 -0.115 0.000 0.906 74 F N 1.489 121.342 119.950 -0.163 0.000 2.588 74 F HA 0.828 5.355 4.527 0.000 0.000 0.314 74 F C -1.106 174.508 175.800 -0.309 0.000 1.069 74 F CA -1.395 56.451 58.000 -0.256 0.000 0.931 74 F CB 1.407 40.251 39.000 -0.261 0.000 1.260 74 F HN 0.159 nan 8.300 nan 0.000 0.465 75 I N 2.010 122.409 120.570 -0.285 0.000 2.769 75 I HA 0.537 4.707 4.170 -0.000 0.000 0.298 75 I C -1.754 174.212 176.117 -0.251 0.000 1.128 75 I CA -0.975 60.140 61.300 -0.309 0.000 1.031 75 I CB 2.161 39.949 38.000 -0.353 0.000 1.235 75 I HN 0.692 nan 8.210 nan 0.000 0.423 76 F N 5.805 125.813 119.950 0.097 0.000 2.404 76 F HA 0.552 5.079 4.527 -0.000 0.000 0.339 76 F C -0.141 175.723 175.800 0.108 0.000 1.105 76 F CA -0.785 57.264 58.000 0.082 0.000 1.087 76 F CB 1.751 40.736 39.000 -0.025 0.000 1.143 76 F HN 0.010 nan 8.300 nan 0.000 0.491 77 V N 3.625 123.754 119.914 0.358 0.000 2.555 77 V HA 0.184 4.304 4.120 -0.000 0.000 0.302 77 V C 0.584 176.791 176.094 0.188 0.000 1.038 77 V CA -0.769 61.685 62.300 0.257 0.000 0.887 77 V CB 1.602 33.583 31.823 0.264 0.000 0.991 77 V HN 0.749 nan 8.190 nan 0.000 0.434 78 E N 2.167 122.444 120.200 0.128 0.000 2.028 78 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 78 E C 0.399 177.040 176.600 0.068 0.000 0.988 78 E CA 1.099 57.543 56.400 0.073 0.000 0.799 78 E CB 0.228 29.958 29.700 0.050 0.000 0.755 78 E HN 0.708 nan 8.360 nan 0.000 0.447 79 Q N 0.317 120.161 119.800 0.074 0.000 2.235 79 Q HA 0.211 4.551 4.340 -0.000 0.000 0.256 79 Q C 0.892 176.937 176.000 0.074 0.000 0.951 79 Q CA -0.241 55.599 55.803 0.062 0.000 0.890 79 Q CB 1.882 30.646 28.738 0.044 0.000 1.279 79 Q HN 0.089 nan 8.270 nan 0.000 0.444 80 Q N 1.252 121.090 119.800 0.063 0.000 2.137 80 Q HA -0.155 4.185 4.340 -0.000 0.000 0.198 80 Q C 0.239 176.270 176.000 0.051 0.000 0.960 80 Q CA 1.625 57.465 55.803 0.062 0.000 0.847 80 Q CB 0.383 29.152 28.738 0.052 0.000 0.915 80 Q HN 0.696 nan 8.270 nan 0.000 0.448 81 D N 0.211 120.635 120.400 0.041 0.000 2.269 81 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 81 D C 1.000 177.331 176.300 0.052 0.000 0.963 81 D CA 0.893 54.914 54.000 0.036 0.000 0.864 81 D CB 0.134 40.943 40.800 0.016 0.000 0.936 81 D HN 0.213 nan 8.370 nan 0.000 0.505 82 D N 0.012 120.445 120.400 0.055 0.000 2.194 82 D HA -0.059 4.581 4.640 -0.000 0.000 0.204 82 D C 1.854 178.198 176.300 0.073 0.000 0.964 82 D CA 0.290 54.333 54.000 0.072 0.000 0.846 82 D CB -0.045 40.794 40.800 0.064 0.000 0.962 82 D HN 0.136 nan 8.370 nan 0.000 0.490 83 L N 0.655 121.910 121.223 0.054 0.000 2.217 83 L HA 0.142 4.482 4.340 -0.000 0.000 0.211 83 L C 2.028 178.891 176.870 -0.012 0.000 1.107 83 L CA 1.287 56.133 54.840 0.010 0.000 0.783 83 L CB -0.614 41.474 42.059 0.049 0.000 0.919 83 L HN 0.006 nan 8.230 nan 0.000 0.442 84 G N -2.179 106.639 108.800 0.029 0.000 2.396 84 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.214 84 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.214 84 G C 1.512 176.436 174.900 0.039 0.000 1.166 84 G CA 0.741 45.857 45.100 0.026 0.000 0.793 84 G HN 0.532 nan 8.290 nan 0.000 0.533 85 H N 1.069 120.122 119.070 -0.028 0.000 2.389 85 H HA 0.191 4.747 4.556 0.000 0.000 0.299 85 H C 2.611 177.913 175.328 -0.043 0.000 1.081 85 H CA 1.509 57.541 56.048 -0.027 0.000 1.345 85 H CB -0.097 29.655 29.762 -0.016 0.000 1.393 85 H HN 0.279 nan 8.280 nan 0.000 0.520 86 A N 0.159 122.947 122.820 -0.054 0.000 1.969 86 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 86 A C 2.367 179.845 177.584 -0.176 0.000 1.169 86 A CA 1.283 53.240 52.037 -0.133 0.000 0.635 86 A CB -0.822 18.102 19.000 -0.128 0.000 0.810 86 A HN 0.531 nan 8.150 nan 0.000 0.445 87 A N -1.666 121.064 122.820 -0.151 0.000 2.218 87 A HA 0.431 4.751 4.320 -0.000 0.000 0.209 87 A C 1.534 179.051 177.584 -0.113 0.000 1.168 87 A CA 1.066 53.021 52.037 -0.136 0.000 0.804 87 A CB -0.746 18.189 19.000 -0.108 0.000 0.834 87 A HN 1.893 nan 8.150 nan 0.000 0.482 88 G N -0.834 107.884 108.800 -0.138 0.000 2.325 88 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.248 88 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.248 88 G C -0.374 174.481 174.900 -0.075 0.000 1.108 88 G CA 0.193 45.212 45.100 -0.135 0.000 0.881 88 G HN 0.456 nan 8.290 nan 0.000 0.494 89 L N -1.176 120.021 121.223 -0.043 0.000 2.371 89 L HA 0.514 4.854 4.340 -0.000 0.000 0.262 89 L C 1.340 178.241 176.870 0.053 0.000 1.006 89 L CA -1.057 53.784 54.840 0.002 0.000 0.818 89 L CB 1.666 43.726 42.059 0.003 0.000 1.354 89 L HN 0.224 nan 8.230 nan 0.000 0.415 90 E N 0.464 120.691 120.200 0.046 0.000 2.158 90 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 90 E C 0.203 176.832 176.600 0.048 0.000 0.982 90 E CA 0.660 57.096 56.400 0.059 0.000 0.823 90 E CB 0.278 30.000 29.700 0.036 0.000 0.766 90 E HN 0.342 nan 8.360 nan 0.000 0.468 91 V N 0.198 120.133 119.914 0.035 0.000 3.513 91 V HA 0.390 4.510 4.120 -0.000 0.000 0.297 91 V C 0.836 176.950 176.094 0.033 0.000 1.058 91 V CA -0.541 61.775 62.300 0.028 0.000 1.003 91 V CB 1.103 32.937 31.823 0.019 0.000 1.236 91 V HN 0.156 nan 8.190 nan 0.000 0.436 92 G N -0.396 108.421 108.800 0.028 0.000 2.511 92 G HA2 0.549 4.509 3.960 -0.000 0.000 0.316 92 G HA3 0.549 4.509 3.960 -0.000 0.000 0.316 92 G C -0.724 174.192 174.900 0.027 0.000 1.210 92 G CA -0.290 44.829 45.100 0.031 0.000 0.969 92 G HN 0.775 nan 8.290 nan 0.000 0.492 93 S N -1.665 114.053 115.700 0.030 0.000 2.575 93 S HA 0.531 5.000 4.470 -0.000 0.000 0.278 93 S C 0.844 175.468 174.600 0.041 0.000 1.139 93 S CA 0.254 58.470 58.200 0.027 0.000 0.954 93 S CB 1.511 64.719 63.200 0.014 0.000 1.054 93 S HN 1.175 nan 8.310 nan 0.000 0.483 94 A N 3.293 126.135 122.820 0.037 0.000 2.016 94 A HA 0.669 4.989 4.320 -0.000 0.000 0.217 94 A C 0.944 178.557 177.584 0.049 0.000 1.162 94 A CA 1.032 53.095 52.037 0.042 0.000 0.662 94 A CB -0.293 18.721 19.000 0.022 0.000 0.812 94 A HN 1.523 nan 8.150 nan 0.000 0.450 95 A N -1.930 120.915 122.820 0.043 0.000 2.566 95 A HA 0.715 5.035 4.320 -0.000 0.000 0.297 95 A C -0.619 176.999 177.584 0.056 0.000 1.059 95 A CA 0.122 52.193 52.037 0.057 0.000 0.691 95 A CB 0.639 19.645 19.000 0.009 0.000 1.282 95 A HN 1.552 nan 8.150 nan 0.000 0.401 96 A N 0.287 123.166 122.820 0.099 0.000 2.498 96 A HA 1.027 5.347 4.320 -0.000 0.000 0.298 96 A C -0.332 177.345 177.584 0.155 0.000 1.075 96 A CA -0.055 52.021 52.037 0.065 0.000 0.714 96 A CB 1.570 20.538 19.000 -0.052 0.000 1.299 96 A HN 2.603 nan 8.150 nan 0.000 0.407 97 A N 0.367 123.251 122.820 0.108 0.000 2.475 97 A HA 0.675 4.995 4.320 -0.000 0.000 0.301 97 A C -1.117 176.535 177.584 0.113 0.000 1.059 97 A CA -0.459 51.664 52.037 0.143 0.000 0.710 97 A CB 1.466 20.517 19.000 0.084 0.000 1.288 97 A HN 1.361 nan 8.150 nan 0.000 0.408 98 V N 1.936 121.940 119.914 0.150 0.000 2.320 98 V HA 0.392 4.512 4.120 -0.000 0.000 0.265 98 V C 0.670 176.805 176.094 0.069 0.000 1.048 98 V CA -0.071 62.293 62.300 0.107 0.000 0.865 98 V CB 0.858 32.773 31.823 0.154 0.000 1.043 98 V HN 0.894 nan 8.190 nan 0.000 0.474 99 T N 4.794 119.375 114.554 0.044 0.000 2.891 99 T HA 0.209 4.559 4.350 -0.000 0.000 0.315 99 T C -0.165 174.550 174.700 0.025 0.000 1.054 99 T CA -0.155 61.964 62.100 0.031 0.000 0.958 99 T CB -0.860 68.022 68.868 0.023 0.000 1.008 99 T HN 0.877 nan 8.240 nan 0.000 0.521 100 D N 2.703 123.119 120.400 0.027 0.000 4.844 100 D HA -0.124 4.516 4.640 -0.000 0.000 0.239 100 D C 0.287 176.600 176.300 0.022 0.000 1.115 100 D CA 0.701 54.714 54.000 0.021 0.000 1.241 100 D CB -0.609 40.200 40.800 0.015 0.000 0.748 100 D HN 0.840 nan 8.370 nan 0.000 0.368 101 A N 1.978 124.814 122.820 0.027 0.000 2.346 101 A HA 0.628 4.948 4.320 -0.000 0.000 0.255 101 A C 0.992 178.586 177.584 0.017 0.000 1.113 101 A CA 0.595 52.648 52.037 0.027 0.000 0.798 101 A CB 0.843 19.864 19.000 0.035 0.000 1.073 101 A HN 0.733 nan 8.150 nan 0.000 0.502 102 G N -0.958 107.851 108.800 0.015 0.000 2.668 102 G HA2 0.512 4.472 3.960 -0.000 0.000 0.284 102 G HA3 0.512 4.472 3.960 -0.000 0.000 0.284 102 G C -0.376 174.529 174.900 0.009 0.000 1.456 102 G CA -0.093 45.012 45.100 0.009 0.000 1.214 102 G HN 0.900 nan 8.290 nan 0.000 0.568 103 E N -0.161 120.044 120.200 0.008 0.000 2.660 103 E HA -0.310 4.040 4.350 -0.000 0.000 0.260 103 E C 1.072 177.678 176.600 0.011 0.000 1.122 103 E CA 0.975 57.380 56.400 0.008 0.000 0.755 103 E CB -0.986 28.716 29.700 0.005 0.000 1.345 103 E HN 1.080 nan 8.360 nan 0.000 0.421 104 A N -1.050 121.779 122.820 0.015 0.000 2.733 104 A HA 0.173 4.493 4.320 -0.000 0.000 0.232 104 A C 0.868 178.467 177.584 0.024 0.000 1.251 104 A CA 0.210 52.261 52.037 0.022 0.000 1.015 104 A CB 0.468 19.485 19.000 0.029 0.000 1.291 104 A HN 0.132 nan 8.150 nan 0.000 0.595 105 D N 0.986 121.397 120.400 0.018 0.000 2.221 105 D HA -0.039 4.601 4.640 -0.000 0.000 0.204 105 D C 1.976 178.283 176.300 0.010 0.000 0.982 105 D CA 1.550 55.559 54.000 0.015 0.000 0.857 105 D CB 0.104 40.910 40.800 0.011 0.000 0.934 105 D HN 0.520 nan 8.370 nan 0.000 0.475 106 A N 0.353 123.179 122.820 0.009 0.000 1.975 106 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 106 A C 1.645 179.232 177.584 0.006 0.000 1.170 106 A CA 0.947 52.987 52.037 0.005 0.000 0.656 106 A CB 0.030 19.033 19.000 0.004 0.000 0.821 106 A HN 0.043 nan 8.150 nan 0.000 0.449 107 D N -0.103 120.305 120.400 0.013 0.000 2.120 107 D HA -0.062 4.578 4.640 -0.000 0.000 0.202 107 D C 2.060 178.371 176.300 0.018 0.000 0.972 107 D CA 1.278 55.288 54.000 0.017 0.000 0.837 107 D CB -0.287 40.530 40.800 0.028 0.000 0.989 107 D HN 0.191 nan 8.370 nan 0.000 0.469 108 V N 1.563 121.492 119.914 0.025 0.000 2.407 108 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 108 V C 2.474 178.564 176.094 -0.007 0.000 1.055 108 V CA 1.635 63.949 62.300 0.023 0.000 1.049 108 V CB -0.444 31.404 31.823 0.041 0.000 0.662 108 V HN 0.200 nan 8.190 nan 0.000 0.455 109 E N -0.210 119.985 120.200 -0.008 0.000 2.077 109 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 109 E C 1.844 178.426 176.600 -0.031 0.000 0.989 109 E CA 1.470 57.858 56.400 -0.020 0.000 0.800 109 E CB -0.038 29.654 29.700 -0.013 0.000 0.746 109 E HN 0.611 nan 8.360 nan 0.000 0.452 110 D N 0.016 120.402 120.400 -0.024 0.000 2.194 110 D HA -0.071 4.569 4.640 -0.000 0.000 0.204 110 D C 2.005 178.281 176.300 -0.041 0.000 0.964 110 D CA 0.641 54.624 54.000 -0.029 0.000 0.846 110 D CB 0.089 40.879 40.800 -0.017 0.000 0.962 110 D HN 0.311 nan 8.370 nan 0.000 0.490 111 I N 1.294 121.840 120.570 -0.039 0.000 2.353 111 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 111 I C 2.530 178.587 176.117 -0.101 0.000 1.119 111 I CA 0.643 61.909 61.300 -0.056 0.000 1.417 111 I CB -0.099 37.877 38.000 -0.040 0.000 1.078 111 I HN -0.114 nan 8.210 nan 0.000 0.421 112 A N 0.195 122.955 122.820 -0.100 0.000 1.969 112 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 112 A C 1.941 179.444 177.584 -0.134 0.000 1.169 112 A CA 1.721 53.680 52.037 -0.129 0.000 0.635 112 A CB -0.403 18.539 19.000 -0.097 0.000 0.810 112 A HN 0.332 nan 8.150 nan 0.000 0.445 113 D N -0.462 119.878 120.400 -0.101 0.000 2.183 113 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 113 D C 1.804 178.038 176.300 -0.108 0.000 0.962 113 D CA 0.926 54.869 54.000 -0.096 0.000 0.849 113 D CB -0.145 40.615 40.800 -0.067 0.000 0.978 113 D HN 0.436 nan 8.370 nan 0.000 0.488 114 K N 0.457 120.797 120.400 -0.101 0.000 2.148 114 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 114 K C 2.064 178.577 176.600 -0.145 0.000 1.050 114 K CA 0.392 56.621 56.287 -0.097 0.000 0.942 114 K CB 0.284 32.745 32.500 -0.066 0.000 0.724 114 K HN -0.030 nan 8.250 nan 0.000 0.446 115 V N 1.479 121.275 119.914 -0.195 0.000 2.488 115 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 115 V C 2.008 177.854 176.094 -0.413 0.000 1.046 115 V CA 1.457 63.566 62.300 -0.318 0.000 1.053 115 V CB -0.236 31.386 31.823 -0.337 0.000 0.679 115 V HN 0.263 nan 8.190 nan 0.000 0.458 116 E N 0.251 120.268 120.200 -0.305 0.000 2.153 116 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 116 E C 2.094 178.560 176.600 -0.223 0.000 0.988 116 E CA 1.146 57.385 56.400 -0.269 0.000 0.811 116 E CB -0.021 29.568 29.700 -0.186 0.000 0.746 116 E HN 0.701 nan 8.360 nan 0.000 0.466 117 E N 0.238 120.325 120.200 -0.187 0.000 2.285 117 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 117 E C 1.618 178.125 176.600 -0.154 0.000 0.997 117 E CA 0.118 56.434 56.400 -0.140 0.000 0.845 117 E CB 0.136 29.774 29.700 -0.103 0.000 0.782 117 E HN 0.007 nan 8.360 nan 0.000 0.491 118 L N 0.645 121.735 121.223 -0.221 0.000 2.591 118 L HA 0.120 4.460 4.340 -0.000 0.000 0.228 118 L C 0.634 177.309 176.870 -0.325 0.000 1.133 118 L CA 0.474 55.176 54.840 -0.229 0.000 0.880 118 L CB -0.431 41.487 42.059 -0.234 0.000 1.033 118 L HN 0.032 nan 8.230 nan 0.000 0.450 119 R N 0.000 120.292 120.500 -0.347 0.000 2.786 119 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 119 R CA 0.000 55.911 56.100 -0.314 0.000 0.921 119 R CB 0.000 30.217 30.300 -0.138 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535