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 3o2t_1_A DATA FIRST_RESID 30 DATA SEQUENCE MTTSERVVDL LNQAALITND SKITVLKQVQ ELIINKDPTL LDNFLDEIIA DATA SEQUENCE FQADKSIEVR KFVIGFIEEA CKRDIELLLK LIANLNMLLR DENVNVVKKA DATA SEQUENCE ILTMTQLYKV ALQWMVKSXV ISELQEACWD MVSAMAGDII LLLDSDNDGI DATA SEQUENCE RTHAIKFVEG LIVTLSPRMA DSEIPRRQEH DISLDRIPRD HPYIQYNVLW DATA SEQUENCE EEGKAALEQL LKFMVHXXIS SINLTTALGS LANIARQRPM FMSEVIQAYE DATA SEQUENCE TLHANXXXXL AKSQVSSVRK NLKLHLLSVL KHPASLEFQA QITTLLVDLG DATA SEQUENCE TPQAEIARNM P 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 30 M HA 0.000 nan 4.480 nan 0.000 0.227 30 M C 0.000 176.303 176.300 0.005 0.000 1.140 30 M CA 0.000 55.302 55.300 0.003 0.000 0.988 30 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 31 T N -1.734 112.826 114.554 0.011 0.000 2.766 31 T HA 0.338 4.684 4.350 -0.007 0.000 0.295 31 T C 0.821 175.529 174.700 0.013 0.000 1.024 31 T CA 0.452 62.562 62.100 0.017 0.000 1.018 31 T CB 0.862 69.747 68.868 0.029 0.000 1.002 31 T HN 0.698 nan 8.240 nan 0.000 0.532 32 T N 1.492 116.056 114.554 0.017 0.000 2.684 32 T HA -0.155 4.191 4.350 -0.007 0.000 0.267 32 T C 2.402 177.101 174.700 -0.001 0.000 1.036 32 T CA 1.891 63.995 62.100 0.006 0.000 1.148 32 T CB -0.776 68.103 68.868 0.019 0.000 0.863 32 T HN 0.888 nan 8.240 nan 0.000 0.436 33 S N 1.741 117.473 115.700 0.054 0.000 2.383 33 S HA -0.110 4.355 4.470 -0.007 0.000 0.227 33 S C 1.882 176.518 174.600 0.059 0.000 1.026 33 S CA 1.011 59.275 58.200 0.107 0.000 0.981 33 S CB -0.451 62.891 63.200 0.236 0.000 0.818 33 S HN 0.570 nan 8.310 nan 0.000 0.472 34 E N 1.133 121.359 120.200 0.043 0.000 2.058 34 E HA -0.176 4.169 4.350 -0.007 0.000 0.194 34 E C 2.327 178.917 176.600 -0.017 0.000 0.997 34 E CA 1.322 57.736 56.400 0.024 0.000 0.801 34 E CB -0.166 29.547 29.700 0.020 0.000 0.746 34 E HN 0.410 nan 8.360 nan 0.000 0.450 35 R N 0.895 121.374 120.500 -0.035 0.000 2.081 35 R HA -0.127 4.209 4.340 -0.007 0.000 0.235 35 R C 2.093 178.325 176.300 -0.114 0.000 1.131 35 R CA 1.206 57.270 56.100 -0.060 0.000 0.960 35 R CB -0.778 29.491 30.300 -0.051 0.000 0.856 35 R HN 0.034 nan 8.270 nan 0.000 0.436 36 V N -0.220 119.581 119.914 -0.188 0.000 2.287 36 V HA -0.251 3.865 4.120 -0.007 0.000 0.248 36 V C 2.354 178.255 176.094 -0.321 0.000 1.053 36 V CA 1.935 64.016 62.300 -0.364 0.000 1.027 36 V CB -0.496 30.891 31.823 -0.728 0.000 0.646 36 V HN 0.198 nan 8.190 nan 0.000 0.447 37 V N 0.094 119.889 119.914 -0.198 0.000 2.287 37 V HA -0.339 3.776 4.120 -0.007 0.000 0.248 37 V C 2.198 178.274 176.094 -0.029 0.000 1.053 37 V CA 2.545 64.824 62.300 -0.034 0.000 1.027 37 V CB -0.762 31.112 31.823 0.085 0.000 0.646 37 V HN 0.582 nan 8.190 nan 0.000 0.447 38 D N -0.259 120.118 120.400 -0.038 0.000 2.104 38 D HA -0.177 4.458 4.640 -0.007 0.000 0.194 38 D C 2.118 178.392 176.300 -0.044 0.000 0.994 38 D CA 1.408 55.390 54.000 -0.030 0.000 0.830 38 D CB -0.178 40.604 40.800 -0.030 0.000 0.959 38 D HN 0.323 nan 8.370 nan 0.000 0.452 39 L N -0.091 121.086 121.223 -0.076 0.000 2.046 39 L HA -0.166 4.169 4.340 -0.007 0.000 0.208 39 L C 2.392 179.215 176.870 -0.078 0.000 1.077 39 L CA 0.710 55.496 54.840 -0.090 0.000 0.747 39 L CB -0.359 41.625 42.059 -0.125 0.000 0.896 39 L HN 0.160 nan 8.230 nan 0.000 0.432 40 L N -0.523 120.657 121.223 -0.071 0.000 2.083 40 L HA -0.213 4.123 4.340 -0.007 0.000 0.209 40 L C 2.148 179.056 176.870 0.065 0.000 1.083 40 L CA 1.509 56.352 54.840 0.005 0.000 0.752 40 L CB -0.628 41.450 42.059 0.031 0.000 0.899 40 L HN 0.361 nan 8.230 nan 0.000 0.433 41 N N -0.764 117.956 118.700 0.034 0.000 2.120 41 N HA -0.215 4.521 4.740 -0.007 0.000 0.188 41 N C 1.856 177.387 175.510 0.035 0.000 1.024 41 N CA 0.966 54.040 53.050 0.040 0.000 0.852 41 N CB -0.037 38.464 38.487 0.024 0.000 1.003 41 N HN 0.419 nan 8.380 nan 0.000 0.424 42 Q N 0.572 120.378 119.800 0.010 0.000 2.050 42 Q HA -0.073 4.263 4.340 -0.007 0.000 0.202 42 Q C 2.285 178.292 176.000 0.012 0.000 0.980 42 Q CA 1.362 57.164 55.803 -0.002 0.000 0.840 42 Q CB -0.125 28.596 28.738 -0.029 0.000 0.898 42 Q HN 0.400 nan 8.270 nan 0.000 0.424 43 A N 1.167 123.992 122.820 0.008 0.000 1.940 43 A HA -0.135 4.180 4.320 -0.007 0.000 0.219 43 A C 2.260 179.974 177.584 0.218 0.000 1.176 43 A CA 1.571 53.615 52.037 0.010 0.000 0.631 43 A CB -0.719 18.181 19.000 -0.166 0.000 0.814 43 A HN 0.402 nan 8.150 nan 0.000 0.446 44 A N -0.877 122.104 122.820 0.267 0.000 2.121 44 A HA 0.142 4.457 4.320 -0.007 0.000 0.218 44 A C 1.899 179.538 177.584 0.091 0.000 1.154 44 A CA 1.252 53.404 52.037 0.192 0.000 0.679 44 A CB -0.379 18.667 19.000 0.077 0.000 0.795 44 A HN 0.486 nan 8.150 nan 0.000 0.458 45 L N -1.005 120.259 121.223 0.068 0.000 2.556 45 L HA 0.300 4.636 4.340 -0.007 0.000 0.226 45 L C 0.267 177.155 176.870 0.029 0.000 1.089 45 L CA -0.227 54.633 54.840 0.035 0.000 0.864 45 L CB 0.027 42.097 42.059 0.019 0.000 1.067 45 L HN 0.207 nan 8.230 nan 0.000 0.477 46 I N 0.613 121.203 120.570 0.035 0.000 2.575 46 I HA -0.031 4.135 4.170 -0.007 0.000 0.285 46 I C 1.080 177.211 176.117 0.024 0.000 1.085 46 I CA 0.313 61.621 61.300 0.013 0.000 1.403 46 I CB 1.361 39.353 38.000 -0.013 0.000 1.409 46 I HN 0.102 nan 8.210 nan 0.000 0.557 47 T N 0.816 115.376 114.554 0.010 0.000 3.266 47 T HA 0.350 4.696 4.350 -0.007 0.000 0.278 47 T C -0.284 174.419 174.700 0.005 0.000 1.010 47 T CA -0.655 61.453 62.100 0.013 0.000 0.909 47 T CB -0.765 68.108 68.868 0.009 0.000 1.122 47 T HN 0.755 nan 8.240 nan 0.000 0.536 48 N N -1.238 117.460 118.700 -0.003 0.000 3.039 48 N HA 0.374 5.109 4.740 -0.007 0.000 0.257 48 N C -0.668 174.827 175.510 -0.026 0.000 1.497 48 N CA -0.872 52.172 53.050 -0.010 0.000 0.861 48 N CB 0.190 38.669 38.487 -0.014 0.000 1.479 48 N HN -0.259 nan 8.380 nan 0.000 0.547 49 D N -0.780 119.602 120.400 -0.030 0.000 2.378 49 D HA -0.054 4.582 4.640 -0.007 0.000 0.227 49 D C 1.035 177.286 176.300 -0.082 0.000 1.012 49 D CA 0.792 54.762 54.000 -0.051 0.000 0.905 49 D CB -0.394 40.386 40.800 -0.033 0.000 0.895 49 D HN 0.591 nan 8.370 nan 0.000 0.532 50 S N 0.590 116.248 115.700 -0.072 0.000 2.500 50 S HA -0.197 4.269 4.470 -0.007 0.000 0.239 50 S C 1.708 176.227 174.600 -0.135 0.000 0.989 50 S CA 0.558 58.704 58.200 -0.090 0.000 0.951 50 S CB -0.321 62.839 63.200 -0.066 0.000 0.759 50 S HN 0.455 nan 8.310 nan 0.000 0.523 51 K N 1.397 121.710 120.400 -0.146 0.000 2.211 51 K HA 0.009 4.324 4.320 -0.007 0.000 0.203 51 K C 1.882 178.257 176.600 -0.375 0.000 1.050 51 K CA 1.359 57.511 56.287 -0.225 0.000 0.945 51 K CB -0.645 31.743 32.500 -0.187 0.000 0.732 51 K HN 0.449 nan 8.250 nan 0.000 0.451 52 I N 2.157 122.517 120.570 -0.350 0.000 2.286 52 I HA -0.212 3.953 4.170 -0.007 0.000 0.248 52 I C 1.960 177.815 176.117 -0.437 0.000 1.115 52 I CA 1.389 62.386 61.300 -0.505 0.000 1.392 52 I CB -0.646 37.161 38.000 -0.320 0.000 1.065 52 I HN 0.239 nan 8.210 nan 0.000 0.418 53 T N 0.653 115.050 114.554 -0.261 0.000 2.720 53 T HA -0.132 4.213 4.350 -0.007 0.000 0.268 53 T C 2.035 176.607 174.700 -0.214 0.000 1.037 53 T CA 1.336 63.323 62.100 -0.188 0.000 1.144 53 T CB -0.345 68.448 68.868 -0.125 0.000 0.864 53 T HN 0.123 nan 8.240 nan 0.000 0.444 54 V N 1.500 121.268 119.914 -0.244 0.000 2.295 54 V HA -0.105 4.010 4.120 -0.007 0.000 0.246 54 V C 2.501 178.412 176.094 -0.305 0.000 1.049 54 V CA 1.466 63.626 62.300 -0.233 0.000 1.024 54 V CB -0.711 30.983 31.823 -0.216 0.000 0.648 54 V HN 0.432 nan 8.190 nan 0.000 0.447 55 L N -0.573 120.353 121.223 -0.495 0.000 2.131 55 L HA -0.184 4.152 4.340 -0.007 0.000 0.210 55 L C 2.551 179.190 176.870 -0.384 0.000 1.092 55 L CA 1.573 56.047 54.840 -0.609 0.000 0.759 55 L CB -0.575 40.786 42.059 -1.163 0.000 0.903 55 L HN 0.298 nan 8.230 nan 0.000 0.435 56 K N -0.338 119.847 120.400 -0.359 0.000 2.148 56 K HA -0.170 4.145 4.320 -0.007 0.000 0.204 56 K C 2.155 178.750 176.600 -0.009 0.000 1.050 56 K CA 1.084 57.352 56.287 -0.032 0.000 0.942 56 K CB -0.047 32.441 32.500 -0.019 0.000 0.724 56 K HN 0.389 nan 8.250 nan 0.000 0.446 57 Q N 0.249 120.002 119.800 -0.079 0.000 2.079 57 Q HA -0.121 4.214 4.340 -0.007 0.000 0.200 57 Q C 2.146 178.115 176.000 -0.051 0.000 0.974 57 Q CA 1.235 57.004 55.803 -0.057 0.000 0.840 57 Q CB -0.029 28.660 28.738 -0.080 0.000 0.898 57 Q HN 0.085 nan 8.270 nan 0.000 0.430 58 V N 1.153 121.013 119.914 -0.089 0.000 2.343 58 V HA -0.327 3.789 4.120 -0.007 0.000 0.247 58 V C 2.360 178.460 176.094 0.011 0.000 1.051 58 V CA 2.191 64.435 62.300 -0.094 0.000 1.036 58 V CB -0.682 31.043 31.823 -0.163 0.000 0.654 58 V HN 0.435 nan 8.190 nan 0.000 0.451 59 Q N 0.032 119.895 119.800 0.104 0.000 2.061 59 Q HA -0.309 4.027 4.340 -0.007 0.000 0.204 59 Q C 2.349 178.449 176.000 0.167 0.000 0.984 59 Q CA 2.419 58.376 55.803 0.257 0.000 0.846 59 Q CB -0.221 28.755 28.738 0.396 0.000 0.902 59 Q HN 0.767 nan 8.270 nan 0.000 0.421 60 E N -0.082 120.178 120.200 0.101 0.000 2.077 60 E HA -0.196 4.149 4.350 -0.007 0.000 0.193 60 E C 2.104 178.732 176.600 0.046 0.000 0.989 60 E CA 1.079 57.518 56.400 0.064 0.000 0.800 60 E CB -0.096 29.627 29.700 0.039 0.000 0.746 60 E HN 0.455 nan 8.360 nan 0.000 0.452 61 L N 0.881 122.120 121.223 0.027 0.000 2.083 61 L HA -0.147 4.189 4.340 -0.007 0.000 0.209 61 L C 2.603 179.496 176.870 0.038 0.000 1.083 61 L CA 1.150 55.996 54.840 0.011 0.000 0.752 61 L CB -0.389 41.650 42.059 -0.034 0.000 0.899 61 L HN 0.380 nan 8.230 nan 0.000 0.433 62 I N -4.222 116.392 120.570 0.072 0.000 3.783 62 I HA 0.016 4.181 4.170 -0.007 0.000 0.310 62 I C 1.979 178.169 176.117 0.123 0.000 1.274 62 I CA 0.596 61.968 61.300 0.121 0.000 1.294 62 I CB 0.121 38.233 38.000 0.186 0.000 1.051 62 I HN 0.053 nan 8.210 nan 0.000 0.435 63 I N 1.362 121.997 120.570 0.107 0.000 2.731 63 I HA 0.011 4.176 4.170 -0.007 0.000 0.260 63 I C 1.838 177.976 176.117 0.037 0.000 1.138 63 I CA 0.665 62.001 61.300 0.061 0.000 1.461 63 I CB -0.224 37.804 38.000 0.046 0.000 1.128 63 I HN 0.295 nan 8.210 nan 0.000 0.438 64 N N 0.550 119.274 118.700 0.040 0.000 2.646 64 N HA -0.020 4.715 4.740 -0.007 0.000 0.214 64 N C 1.702 177.227 175.510 0.025 0.000 1.042 64 N CA 0.358 53.424 53.050 0.026 0.000 0.925 64 N CB 0.265 38.766 38.487 0.023 0.000 1.383 64 N HN 0.139 nan 8.380 nan 0.000 0.439 65 K N 0.731 121.147 120.400 0.027 0.000 2.002 65 K HA -0.120 4.196 4.320 -0.007 0.000 0.209 65 K C -0.254 176.362 176.600 0.027 0.000 1.048 65 K CA 1.431 57.731 56.287 0.022 0.000 0.930 65 K CB 0.126 32.636 32.500 0.016 0.000 0.714 65 K HN -0.037 nan 8.250 nan 0.000 0.438 66 D N -0.710 119.713 120.400 0.038 0.000 2.378 66 D HA 0.209 4.845 4.640 -0.007 0.000 0.265 66 D C -2.305 174.031 176.300 0.059 0.000 1.229 66 D CA -2.332 51.696 54.000 0.046 0.000 0.914 66 D CB 1.618 42.450 40.800 0.054 0.000 1.140 66 D HN -0.086 nan 8.370 nan 0.000 0.516 67 P HA -0.103 nan 4.420 nan 0.000 0.223 67 P C 1.348 178.680 177.300 0.053 0.000 1.144 67 P CA 1.108 64.235 63.100 0.045 0.000 0.783 67 P CB 0.054 31.766 31.700 0.021 0.000 0.771 68 T N -3.572 111.014 114.554 0.054 0.000 3.007 68 T HA -0.047 4.298 4.350 -0.007 0.000 0.270 68 T C 1.606 176.355 174.700 0.082 0.000 1.107 68 T CA 0.750 62.882 62.100 0.053 0.000 1.118 68 T CB -1.106 67.787 68.868 0.042 0.000 0.889 68 T HN 0.082 nan 8.240 nan 0.000 0.506 69 L N -0.263 121.037 121.223 0.129 0.000 2.418 69 L HA 0.201 4.536 4.340 -0.007 0.000 0.218 69 L C 2.382 179.415 176.870 0.271 0.000 1.125 69 L CA 0.076 55.054 54.840 0.230 0.000 0.835 69 L CB -0.556 41.689 42.059 0.311 0.000 0.953 69 L HN 0.240 nan 8.230 nan 0.000 0.454 70 L N 0.565 121.903 121.223 0.191 0.000 1.990 70 L HA -0.281 4.055 4.340 -0.007 0.000 0.213 70 L C 1.942 178.923 176.870 0.184 0.000 1.072 70 L CA 2.052 57.016 54.840 0.207 0.000 0.755 70 L CB -0.686 41.440 42.059 0.111 0.000 0.889 70 L HN 0.182 nan 8.230 nan 0.000 0.432 71 D N -0.363 120.094 120.400 0.095 0.000 2.158 71 D HA -0.205 4.431 4.640 -0.007 0.000 0.197 71 D C 1.905 178.210 176.300 0.009 0.000 0.995 71 D CA 1.683 55.712 54.000 0.049 0.000 0.846 71 D CB -0.340 40.468 40.800 0.014 0.000 0.941 71 D HN 0.579 nan 8.370 nan 0.000 0.456 72 N N -1.326 117.347 118.700 -0.045 0.000 2.457 72 N HA -0.021 4.714 4.740 -0.007 0.000 0.180 72 N C 0.396 175.594 175.510 -0.518 0.000 1.050 72 N CA 0.365 53.227 53.050 -0.312 0.000 0.906 72 N CB 0.158 38.365 38.487 -0.468 0.000 0.968 72 N HN 0.129 nan 8.380 nan 0.000 0.445 73 F N -0.379 119.619 119.950 0.080 0.000 2.724 73 F HA 0.355 4.877 4.527 -0.009 0.000 0.310 73 F C 1.127 176.987 175.800 0.100 0.000 1.107 73 F CA -0.347 57.700 58.000 0.078 0.000 1.218 73 F CB 0.128 39.168 39.000 0.066 0.000 1.042 73 F HN -0.075 nan 8.300 nan 0.000 0.540 74 L N -0.168 121.198 121.223 0.238 0.000 2.012 74 L HA -0.224 4.112 4.340 -0.007 0.000 0.210 74 L C 1.913 178.892 176.870 0.181 0.000 1.073 74 L CA 1.406 56.399 54.840 0.255 0.000 0.748 74 L CB -0.376 41.806 42.059 0.205 0.000 0.891 74 L HN 0.088 nan 8.230 nan 0.000 0.431 75 D N -0.016 120.457 120.400 0.122 0.000 2.117 75 D HA -0.183 4.452 4.640 -0.007 0.000 0.197 75 D C 2.124 178.484 176.300 0.099 0.000 0.987 75 D CA 1.206 55.260 54.000 0.089 0.000 0.829 75 D CB -0.061 40.768 40.800 0.049 0.000 0.961 75 D HN 0.320 nan 8.370 nan 0.000 0.460 76 E N 0.134 120.418 120.200 0.140 0.000 2.106 76 E HA -0.065 4.281 4.350 -0.007 0.000 0.192 76 E C 2.147 178.877 176.600 0.218 0.000 0.984 76 E CA 0.375 56.873 56.400 0.163 0.000 0.806 76 E CB 0.043 29.889 29.700 0.243 0.000 0.750 76 E HN 0.266 nan 8.360 nan 0.000 0.458 77 I N 0.469 121.130 120.570 0.151 0.000 2.333 77 I HA -0.137 4.029 4.170 -0.007 0.000 0.246 77 I C 1.845 178.084 176.117 0.203 0.000 1.106 77 I CA 0.784 62.139 61.300 0.092 0.000 1.411 77 I CB -0.568 37.157 38.000 -0.458 0.000 1.082 77 I HN 0.140 nan 8.210 nan 0.000 0.420 78 I N 1.441 122.098 120.570 0.146 0.000 2.614 78 I HA -0.152 4.013 4.170 -0.007 0.000 0.258 78 I C 2.749 178.940 176.117 0.123 0.000 1.189 78 I CA 0.886 62.282 61.300 0.158 0.000 1.462 78 I CB -1.505 36.589 38.000 0.155 0.000 1.092 78 I HN 0.077 nan 8.210 nan 0.000 0.442 79 A N 0.710 123.573 122.820 0.071 0.000 2.024 79 A HA -0.188 4.127 4.320 -0.007 0.000 0.220 79 A C 1.930 179.439 177.584 -0.127 0.000 1.164 79 A CA 1.254 53.251 52.037 -0.067 0.000 0.643 79 A CB -1.022 17.870 19.000 -0.181 0.000 0.806 79 A HN 0.352 nan 8.150 nan 0.000 0.451 80 F N 0.654 120.620 119.950 0.027 0.000 2.771 80 F HA -0.089 4.432 4.527 -0.009 0.000 0.299 80 F C 2.451 178.281 175.800 0.051 0.000 1.177 80 F CA 1.086 59.107 58.000 0.036 0.000 1.450 80 F CB -0.335 38.691 39.000 0.043 0.000 1.114 80 F HN 0.563 nan 8.300 nan 0.000 0.587 81 Q N 0.369 120.270 119.800 0.168 0.000 2.364 81 Q HA -0.105 4.231 4.340 -0.007 0.000 0.207 81 Q C 1.822 177.869 176.000 0.077 0.000 0.970 81 Q CA 1.343 57.219 55.803 0.121 0.000 0.888 81 Q CB -0.352 28.440 28.738 0.091 0.000 0.951 81 Q HN 0.316 nan 8.270 nan 0.000 0.469 82 A N 0.789 123.636 122.820 0.045 0.000 2.275 82 A HA 0.008 4.323 4.320 -0.007 0.000 0.212 82 A C 0.474 178.075 177.584 0.028 0.000 1.201 82 A CA -0.057 51.992 52.037 0.019 0.000 0.843 82 A CB -0.053 18.937 19.000 -0.017 0.000 0.873 82 A HN 0.439 nan 8.150 nan 0.000 0.492 83 D N 0.326 120.766 120.400 0.067 0.000 2.443 83 D HA 0.015 4.650 4.640 -0.007 0.000 0.239 83 D C 0.413 176.751 176.300 0.063 0.000 1.136 83 D CA 0.042 54.093 54.000 0.084 0.000 0.879 83 D CB 0.763 41.670 40.800 0.178 0.000 1.195 83 D HN -0.068 nan 8.370 nan 0.000 0.443 84 K N 1.222 121.649 120.400 0.046 0.000 2.283 84 K HA -0.072 4.244 4.320 -0.007 0.000 0.202 84 K C 0.790 177.412 176.600 0.038 0.000 1.048 84 K CA 0.168 56.475 56.287 0.034 0.000 0.948 84 K CB -0.435 32.079 32.500 0.023 0.000 0.742 84 K HN 0.238 nan 8.250 nan 0.000 0.458 85 S N 1.062 116.792 115.700 0.049 0.000 2.510 85 S HA 0.089 4.555 4.470 -0.007 0.000 0.279 85 S C 1.401 176.031 174.600 0.050 0.000 1.284 85 S CA -0.533 57.693 58.200 0.043 0.000 1.059 85 S CB 0.256 63.481 63.200 0.041 0.000 0.901 85 S HN -0.027 nan 8.310 nan 0.000 0.491 86 I N 4.807 125.399 120.570 0.038 0.000 2.208 86 I HA -0.107 4.058 4.170 -0.007 0.000 0.245 86 I C 2.446 178.593 176.117 0.051 0.000 1.097 86 I CA 1.483 62.805 61.300 0.038 0.000 1.363 86 I CB -0.499 37.516 38.000 0.024 0.000 1.051 86 I HN 0.664 nan 8.210 nan 0.000 0.413 87 E N 0.073 120.302 120.200 0.049 0.000 2.150 87 E HA -0.115 4.230 4.350 -0.007 0.000 0.193 87 E C 2.504 179.164 176.600 0.100 0.000 0.985 87 E CA 1.029 57.467 56.400 0.063 0.000 0.814 87 E CB -0.439 29.285 29.700 0.040 0.000 0.752 87 E HN 0.339 nan 8.360 nan 0.000 0.466 88 V N 1.507 121.474 119.914 0.088 0.000 2.358 88 V HA -0.221 3.895 4.120 -0.007 0.000 0.246 88 V C 2.388 178.600 176.094 0.197 0.000 1.047 88 V CA 1.611 63.987 62.300 0.126 0.000 1.035 88 V CB -0.430 31.455 31.823 0.102 0.000 0.658 88 V HN 0.190 nan 8.190 nan 0.000 0.452 89 R N 0.142 120.725 120.500 0.140 0.000 2.096 89 R HA -0.147 4.189 4.340 -0.007 0.000 0.235 89 R C 2.377 178.741 176.300 0.105 0.000 1.127 89 R CA 1.274 57.448 56.100 0.123 0.000 0.968 89 R CB -0.325 30.022 30.300 0.079 0.000 0.861 89 R HN 0.507 nan 8.270 nan 0.000 0.440 90 K N 0.086 120.545 120.400 0.098 0.000 2.057 90 K HA -0.152 4.164 4.320 -0.007 0.000 0.207 90 K C 1.863 178.514 176.600 0.084 0.000 1.049 90 K CA 1.349 57.681 56.287 0.074 0.000 0.931 90 K CB -0.266 32.274 32.500 0.068 0.000 0.714 90 K HN 0.081 nan 8.250 nan 0.000 0.440 91 F N 1.550 121.519 119.950 0.031 0.000 2.126 91 F HA -0.241 4.282 4.527 -0.007 0.000 0.299 91 F C 1.801 177.652 175.800 0.084 0.000 1.096 91 F CA 1.219 59.240 58.000 0.036 0.000 1.255 91 F CB -0.287 38.705 39.000 -0.014 0.000 0.997 91 F HN -0.278 nan 8.300 nan 0.000 0.479 92 V N 1.091 121.000 119.914 -0.008 0.000 2.407 92 V HA -0.311 3.804 4.120 -0.007 0.000 0.248 92 V C 2.448 178.517 176.094 -0.040 0.000 1.055 92 V CA 2.106 64.392 62.300 -0.024 0.000 1.049 92 V CB -0.680 31.236 31.823 0.156 0.000 0.662 92 V HN 0.420 nan 8.190 nan 0.000 0.455 93 I N 0.838 121.391 120.570 -0.029 0.000 2.226 93 I HA -0.166 4.000 4.170 -0.007 0.000 0.245 93 I C 2.600 178.670 176.117 -0.079 0.000 1.100 93 I CA 1.755 63.037 61.300 -0.030 0.000 1.374 93 I CB -0.932 37.060 38.000 -0.013 0.000 1.057 93 I HN 0.404 nan 8.210 nan 0.000 0.413 94 G N 0.464 109.184 108.800 -0.133 0.000 2.432 94 G HA2 -0.298 3.657 3.960 -0.007 0.000 0.219 94 G HA3 -0.298 3.657 3.960 -0.007 0.000 0.219 94 G C 1.606 176.380 174.900 -0.209 0.000 1.135 94 G CA 0.381 45.391 45.100 -0.151 0.000 0.767 94 G HN 0.353 nan 8.290 nan 0.000 0.550 95 F N 1.361 121.019 119.950 -0.488 0.000 2.146 95 F HA 0.040 4.561 4.527 -0.011 0.000 0.298 95 F C 2.412 178.098 175.800 -0.189 0.000 1.096 95 F CA 0.973 58.730 58.000 -0.404 0.000 1.275 95 F CB -0.120 38.541 39.000 -0.564 0.000 1.008 95 F HN 0.096 nan 8.300 nan 0.000 0.480 96 I N 0.397 120.869 120.570 -0.164 0.000 2.163 96 I HA -0.323 3.843 4.170 -0.007 0.000 0.243 96 I C 2.527 178.505 176.117 -0.231 0.000 1.085 96 I CA 1.979 63.170 61.300 -0.182 0.000 1.347 96 I CB -0.645 37.335 38.000 -0.034 0.000 1.044 96 I HN 0.275 nan 8.210 nan 0.000 0.408 97 E N 0.838 120.934 120.200 -0.173 0.000 2.051 97 E HA -0.247 4.098 4.350 -0.007 0.000 0.192 97 E C 2.092 178.579 176.600 -0.187 0.000 0.991 97 E CA 1.221 57.539 56.400 -0.136 0.000 0.799 97 E CB 0.120 29.771 29.700 -0.083 0.000 0.748 97 E HN 0.364 nan 8.360 nan 0.000 0.449 98 E N 0.172 120.220 120.200 -0.253 0.000 2.077 98 E HA -0.191 4.154 4.350 -0.007 0.000 0.193 98 E C 1.963 178.365 176.600 -0.329 0.000 0.989 98 E CA 1.045 57.291 56.400 -0.256 0.000 0.800 98 E CB -0.289 29.264 29.700 -0.245 0.000 0.746 98 E HN 0.367 nan 8.360 nan 0.000 0.452 99 A N 0.716 123.215 122.820 -0.535 0.000 1.902 99 A HA -0.171 4.144 4.320 -0.007 0.000 0.217 99 A C 2.571 179.989 177.584 -0.276 0.000 1.181 99 A CA 1.395 53.147 52.037 -0.474 0.000 0.623 99 A CB -0.789 17.832 19.000 -0.632 0.000 0.818 99 A HN 0.345 nan 8.150 nan 0.000 0.443 100 C N -0.490 118.665 119.300 -0.242 0.000 2.448 100 C HA 0.024 4.479 4.460 -0.007 0.000 0.280 100 C C 2.573 177.461 174.990 -0.169 0.000 1.398 100 C CA 0.821 59.724 59.018 -0.192 0.000 1.774 100 C CB -0.918 26.733 27.740 -0.147 0.000 1.888 100 C HN 0.552 nan 8.230 nan 0.000 0.519 101 K N 0.870 121.181 120.400 -0.148 0.000 2.148 101 K HA -0.118 4.197 4.320 -0.007 0.000 0.204 101 K C 2.225 178.758 176.600 -0.112 0.000 1.050 101 K CA 0.998 57.218 56.287 -0.112 0.000 0.942 101 K CB -0.165 32.281 32.500 -0.090 0.000 0.724 101 K HN 0.281 nan 8.250 nan 0.000 0.446 102 R N 1.475 121.898 120.500 -0.129 0.000 2.073 102 R HA -0.058 4.278 4.340 -0.007 0.000 0.229 102 R C -0.250 175.979 176.300 -0.119 0.000 1.120 102 R CA 1.520 57.555 56.100 -0.107 0.000 0.967 102 R CB 0.083 30.322 30.300 -0.102 0.000 0.862 102 R HN -0.023 nan 8.270 nan 0.000 0.436 103 D N -0.849 119.455 120.400 -0.159 0.000 2.365 103 D HA 0.061 4.697 4.640 -0.007 0.000 0.235 103 D C -0.039 176.089 176.300 -0.287 0.000 1.368 103 D CA -0.393 53.492 54.000 -0.192 0.000 1.001 103 D CB 0.722 41.436 40.800 -0.145 0.000 1.364 103 D HN 0.025 nan 8.370 nan 0.000 0.577 104 I N 3.250 123.581 120.570 -0.398 0.000 2.567 104 I HA -0.062 4.104 4.170 -0.007 0.000 0.257 104 I C 1.747 177.327 176.117 -0.895 0.000 1.184 104 I CA 1.389 62.343 61.300 -0.577 0.000 1.451 104 I CB -0.114 37.508 38.000 -0.631 0.000 1.089 104 I HN 0.589 nan 8.210 nan 0.000 0.441 105 E N 0.043 119.743 120.200 -0.834 0.000 2.268 105 E HA -0.176 4.169 4.350 -0.007 0.000 0.195 105 E C 2.087 178.514 176.600 -0.288 0.000 0.995 105 E CA 0.634 56.620 56.400 -0.690 0.000 0.836 105 E CB -0.133 29.423 29.700 -0.240 0.000 0.763 105 E HN 0.576 nan 8.360 nan 0.000 0.491 106 L N 0.579 121.660 121.223 -0.238 0.000 2.456 106 L HA -0.139 4.196 4.340 -0.007 0.000 0.224 106 L C 2.266 179.085 176.870 -0.084 0.000 1.148 106 L CA -0.065 54.705 54.840 -0.118 0.000 0.825 106 L CB -0.275 41.715 42.059 -0.115 0.000 0.937 106 L HN 0.269 nan 8.230 nan 0.000 0.450 107 L N 0.083 121.229 121.223 -0.129 0.000 2.187 107 L HA -0.209 4.126 4.340 -0.007 0.000 0.213 107 L C 2.285 179.196 176.870 0.069 0.000 1.100 107 L CA 1.645 56.472 54.840 -0.022 0.000 0.765 107 L CB -0.378 41.684 42.059 0.004 0.000 0.904 107 L HN 0.180 nan 8.230 nan 0.000 0.437 108 L N -1.027 120.261 121.223 0.109 0.000 2.079 108 L HA -0.264 4.072 4.340 -0.007 0.000 0.210 108 L C 2.293 179.213 176.870 0.083 0.000 1.081 108 L CA 1.524 56.450 54.840 0.142 0.000 0.752 108 L CB -0.574 41.591 42.059 0.177 0.000 0.896 108 L HN 0.254 nan 8.230 nan 0.000 0.433 109 K N -0.511 119.922 120.400 0.056 0.000 2.400 109 K HA 0.112 4.428 4.320 -0.007 0.000 0.194 109 K C 1.592 178.221 176.600 0.048 0.000 1.033 109 K CA 0.470 56.785 56.287 0.048 0.000 1.021 109 K CB 0.407 32.932 32.500 0.042 0.000 0.808 109 K HN 0.283 nan 8.250 nan 0.000 0.505 110 L N -0.461 120.787 121.223 0.041 0.000 2.840 110 L HA 0.137 4.473 4.340 -0.007 0.000 0.249 110 L C 1.708 178.600 176.870 0.036 0.000 1.119 110 L CA -0.112 54.752 54.840 0.041 0.000 0.930 110 L CB 0.154 42.226 42.059 0.022 0.000 1.295 110 L HN 0.001 nan 8.230 nan 0.000 0.534 111 I N 1.379 121.973 120.570 0.040 0.000 2.286 111 I HA -0.232 3.933 4.170 -0.007 0.000 0.248 111 I C 2.498 178.631 176.117 0.027 0.000 1.115 111 I CA 1.726 63.048 61.300 0.037 0.000 1.392 111 I CB -0.070 37.963 38.000 0.054 0.000 1.065 111 I HN 0.174 nan 8.210 nan 0.000 0.418 112 A N 0.221 123.059 122.820 0.030 0.000 1.969 112 A HA -0.177 4.139 4.320 -0.007 0.000 0.218 112 A C 2.094 179.691 177.584 0.022 0.000 1.169 112 A CA 1.760 53.811 52.037 0.023 0.000 0.635 112 A CB -0.816 18.199 19.000 0.025 0.000 0.810 112 A HN 0.576 nan 8.150 nan 0.000 0.445 113 N N -0.210 118.509 118.700 0.031 0.000 2.142 113 N HA -0.126 4.609 4.740 -0.007 0.000 0.186 113 N C 1.652 177.179 175.510 0.028 0.000 1.023 113 N CA 1.443 54.515 53.050 0.037 0.000 0.852 113 N CB -0.377 38.144 38.487 0.057 0.000 0.998 113 N HN 0.410 nan 8.380 nan 0.000 0.424 114 L N 2.222 123.458 121.223 0.022 0.000 2.046 114 L HA -0.116 4.220 4.340 -0.007 0.000 0.208 114 L C 1.922 178.788 176.870 -0.007 0.000 1.077 114 L CA 1.593 56.438 54.840 0.008 0.000 0.747 114 L CB -0.984 41.078 42.059 0.005 0.000 0.896 114 L HN 0.065 nan 8.230 nan 0.000 0.432 115 N N -0.680 118.016 118.700 -0.007 0.000 2.104 115 N HA -0.234 4.501 4.740 -0.007 0.000 0.190 115 N C 1.805 177.305 175.510 -0.017 0.000 1.024 115 N CA 2.135 55.174 53.050 -0.020 0.000 0.853 115 N CB -0.190 38.288 38.487 -0.016 0.000 1.008 115 N HN 0.400 nan 8.380 nan 0.000 0.424 116 M N -0.511 119.087 119.600 -0.004 0.000 2.159 116 M HA -0.112 4.364 4.480 -0.007 0.000 0.263 116 M C 1.857 178.155 176.300 -0.003 0.000 1.063 116 M CA 1.165 56.464 55.300 -0.001 0.000 1.110 116 M CB -0.220 32.385 32.600 0.008 0.000 1.374 116 M HN 0.162 nan 8.290 nan 0.000 0.411 117 L N -0.506 120.717 121.223 -0.001 0.000 2.156 117 L HA -0.147 4.189 4.340 -0.007 0.000 0.208 117 L C 2.315 179.173 176.870 -0.021 0.000 1.095 117 L CA 0.329 55.168 54.840 -0.002 0.000 0.770 117 L CB -0.492 41.572 42.059 0.009 0.000 0.914 117 L HN 0.259 nan 8.230 nan 0.000 0.439 118 L N -0.073 121.130 121.223 -0.034 0.000 2.265 118 L HA -0.142 4.193 4.340 -0.007 0.000 0.215 118 L C 2.140 178.978 176.870 -0.052 0.000 1.117 118 L CA 1.659 56.464 54.840 -0.057 0.000 0.782 118 L CB -0.404 41.608 42.059 -0.079 0.000 0.914 118 L HN 0.112 nan 8.230 nan 0.000 0.441 119 R N -0.527 119.952 120.500 -0.036 0.000 2.388 119 R HA 0.105 4.441 4.340 -0.007 0.000 0.247 119 R C 0.020 176.307 176.300 -0.021 0.000 0.931 119 R CA -0.194 55.888 56.100 -0.030 0.000 1.082 119 R CB -0.202 30.084 30.300 -0.024 0.000 1.135 119 R HN 0.364 nan 8.270 nan 0.000 0.525 120 D N 1.522 121.910 120.400 -0.020 0.000 2.400 120 D HA -0.094 4.541 4.640 -0.007 0.000 0.238 120 D C 1.414 177.706 176.300 -0.015 0.000 1.157 120 D CA 0.196 54.188 54.000 -0.013 0.000 0.889 120 D CB 0.913 41.707 40.800 -0.010 0.000 1.199 120 D HN 0.153 nan 8.370 nan 0.000 0.436 121 E N 2.465 122.660 120.200 -0.009 0.000 2.358 121 E HA -0.190 4.155 4.350 -0.007 0.000 0.195 121 E C -0.010 176.584 176.600 -0.010 0.000 1.010 121 E CA 0.361 56.756 56.400 -0.009 0.000 0.856 121 E CB -0.218 29.479 29.700 -0.005 0.000 0.795 121 E HN 0.369 nan 8.360 nan 0.000 0.504 122 N N 1.625 120.319 118.700 -0.010 0.000 2.434 122 N HA 0.038 4.773 4.740 -0.007 0.000 0.272 122 N C 1.312 176.808 175.510 -0.024 0.000 1.040 122 N CA 0.245 53.288 53.050 -0.012 0.000 0.956 122 N CB 2.086 40.570 38.487 -0.004 0.000 1.108 122 N HN -0.007 nan 8.380 nan 0.000 0.481 123 V N 1.932 121.829 119.914 -0.028 0.000 2.626 123 V HA -0.091 4.024 4.120 -0.007 0.000 0.252 123 V C 1.561 177.611 176.094 -0.073 0.000 1.067 123 V CA 1.138 63.410 62.300 -0.047 0.000 1.081 123 V CB -0.466 31.334 31.823 -0.038 0.000 0.686 123 V HN 0.563 nan 8.190 nan 0.000 0.468 124 N N 1.018 119.686 118.700 -0.053 0.000 2.270 124 N HA -0.038 4.698 4.740 -0.007 0.000 0.181 124 N C 1.818 177.293 175.510 -0.058 0.000 1.016 124 N CA 1.593 54.605 53.050 -0.062 0.000 0.870 124 N CB -0.214 38.256 38.487 -0.028 0.000 0.979 124 N HN 0.518 nan 8.380 nan 0.000 0.431 125 V N 0.907 120.799 119.914 -0.036 0.000 2.358 125 V HA -0.135 3.981 4.120 -0.007 0.000 0.246 125 V C 2.474 178.538 176.094 -0.049 0.000 1.047 125 V CA 1.033 63.318 62.300 -0.025 0.000 1.035 125 V CB -0.478 31.341 31.823 -0.007 0.000 0.658 125 V HN 0.028 nan 8.190 nan 0.000 0.452 126 V N -0.103 119.772 119.914 -0.066 0.000 2.343 126 V HA -0.296 3.820 4.120 -0.007 0.000 0.247 126 V C 2.437 178.455 176.094 -0.128 0.000 1.051 126 V CA 2.091 64.341 62.300 -0.084 0.000 1.036 126 V CB -0.768 31.007 31.823 -0.080 0.000 0.654 126 V HN 0.533 nan 8.190 nan 0.000 0.451 127 K N 0.232 120.511 120.400 -0.203 0.000 2.063 127 K HA -0.265 4.050 4.320 -0.007 0.000 0.208 127 K C 2.242 178.730 176.600 -0.186 0.000 1.048 127 K CA 1.827 57.877 56.287 -0.395 0.000 0.928 127 K CB -0.255 31.817 32.500 -0.715 0.000 0.713 127 K HN 0.257 nan 8.250 nan 0.000 0.442 128 K N 1.240 121.583 120.400 -0.095 0.000 2.057 128 K HA -0.095 4.221 4.320 -0.007 0.000 0.207 128 K C 1.856 178.453 176.600 -0.005 0.000 1.049 128 K CA 1.545 57.824 56.287 -0.013 0.000 0.931 128 K CB -0.369 32.128 32.500 -0.004 0.000 0.714 128 K HN 0.141 nan 8.250 nan 0.000 0.440 129 A N 0.672 123.473 122.820 -0.032 0.000 1.933 129 A HA -0.097 4.219 4.320 -0.007 0.000 0.218 129 A C 2.233 179.791 177.584 -0.042 0.000 1.175 129 A CA 1.700 53.715 52.037 -0.035 0.000 0.628 129 A CB -0.660 18.310 19.000 -0.051 0.000 0.814 129 A HN 0.364 nan 8.150 nan 0.000 0.444 130 I N -0.345 120.195 120.570 -0.050 0.000 2.179 130 I HA -0.267 3.899 4.170 -0.007 0.000 0.242 130 I C 2.388 178.551 176.117 0.076 0.000 1.088 130 I CA 1.095 62.370 61.300 -0.041 0.000 1.357 130 I CB -0.382 37.612 38.000 -0.010 0.000 1.051 130 I HN 0.299 nan 8.210 nan 0.000 0.409 131 L N 0.039 121.337 121.223 0.125 0.000 2.012 131 L HA -0.245 4.091 4.340 -0.007 0.000 0.210 131 L C 2.650 179.581 176.870 0.101 0.000 1.073 131 L CA 1.740 56.662 54.840 0.137 0.000 0.748 131 L CB -0.982 41.160 42.059 0.138 0.000 0.891 131 L HN 0.276 nan 8.230 nan 0.000 0.431 132 T N -0.727 113.866 114.554 0.065 0.000 2.746 132 T HA -0.154 4.191 4.350 -0.007 0.000 0.267 132 T C 1.968 176.722 174.700 0.089 0.000 1.039 132 T CA 1.086 63.216 62.100 0.051 0.000 1.142 132 T CB -0.069 68.807 68.868 0.015 0.000 0.866 132 T HN 0.136 nan 8.240 nan 0.000 0.444 133 M N 1.210 120.864 119.600 0.090 0.000 2.213 133 M HA -0.054 4.422 4.480 -0.007 0.000 0.263 133 M C 2.402 178.942 176.300 0.400 0.000 1.062 133 M CA 1.316 56.715 55.300 0.166 0.000 1.105 133 M CB -1.467 31.099 32.600 -0.058 0.000 1.385 133 M HN 0.242 nan 8.290 nan 0.000 0.417 134 T N 0.271 115.057 114.554 0.386 0.000 2.833 134 T HA -0.128 4.217 4.350 -0.007 0.000 0.269 134 T C 1.863 176.670 174.700 0.177 0.000 1.054 134 T CA 0.964 63.264 62.100 0.334 0.000 1.135 134 T CB -0.006 68.997 68.868 0.226 0.000 0.869 134 T HN 0.342 nan 8.240 nan 0.000 0.466 135 Q N 0.457 120.346 119.800 0.147 0.000 2.137 135 Q HA 0.201 4.536 4.340 -0.007 0.000 0.198 135 Q C 2.369 178.443 176.000 0.123 0.000 0.960 135 Q CA 0.845 56.709 55.803 0.102 0.000 0.847 135 Q CB -0.310 28.466 28.738 0.063 0.000 0.915 135 Q HN 0.467 nan 8.270 nan 0.000 0.448 136 L N -0.867 120.449 121.223 0.154 0.000 2.307 136 L HA -0.042 4.294 4.340 -0.007 0.000 0.211 136 L C 2.272 179.266 176.870 0.207 0.000 1.099 136 L CA 0.376 55.299 54.840 0.139 0.000 0.816 136 L CB -0.373 41.747 42.059 0.101 0.000 0.952 136 L HN 0.139 nan 8.230 nan 0.000 0.455 137 Y N 2.226 122.636 120.300 0.183 0.000 2.097 137 Y HA -0.345 4.197 4.550 -0.014 0.000 0.282 137 Y C 2.690 178.720 175.900 0.216 0.000 1.152 137 Y CA 2.239 60.474 58.100 0.225 0.000 1.136 137 Y CB -0.067 38.554 38.460 0.268 0.000 0.975 137 Y HN 0.125 nan 8.280 nan 0.000 0.498 138 K N -0.878 119.706 120.400 0.307 0.000 2.147 138 K HA -0.104 4.212 4.320 -0.007 0.000 0.205 138 K C 1.736 178.391 176.600 0.091 0.000 1.049 138 K CA 1.768 58.165 56.287 0.184 0.000 0.936 138 K CB -0.837 31.761 32.500 0.163 0.000 0.722 138 K HN 0.303 nan 8.250 nan 0.000 0.446 139 V N 1.909 121.882 119.914 0.097 0.000 2.379 139 V HA -0.179 3.936 4.120 -0.007 0.000 0.245 139 V C 2.743 178.908 176.094 0.119 0.000 1.044 139 V CA 1.789 64.137 62.300 0.080 0.000 1.036 139 V CB -0.614 31.238 31.823 0.049 0.000 0.664 139 V HN 0.516 nan 8.190 nan 0.000 0.453 140 A N 0.191 123.094 122.820 0.138 0.000 1.883 140 A HA -0.213 4.103 4.320 -0.007 0.000 0.217 140 A C 2.180 179.880 177.584 0.194 0.000 1.186 140 A CA 2.178 54.369 52.037 0.256 0.000 0.624 140 A CB -0.622 18.541 19.000 0.272 0.000 0.822 140 A HN 0.445 nan 8.150 nan 0.000 0.444 141 L N -0.025 121.209 121.223 0.019 0.000 2.017 141 L HA -0.214 4.122 4.340 -0.007 0.000 0.208 141 L C 2.555 179.319 176.870 -0.176 0.000 1.073 141 L CA 2.742 57.427 54.840 -0.257 0.000 0.745 141 L CB -0.848 41.066 42.059 -0.241 0.000 0.894 141 L HN 0.637 nan 8.230 nan 0.000 0.432 142 Q N -1.627 118.158 119.800 -0.026 0.000 2.096 142 Q HA -0.298 4.037 4.340 -0.007 0.000 0.204 142 Q C 2.171 178.217 176.000 0.077 0.000 0.982 142 Q CA 2.338 58.150 55.803 0.016 0.000 0.850 142 Q CB -0.614 28.160 28.738 0.060 0.000 0.901 142 Q HN 0.666 nan 8.270 nan 0.000 0.422 143 W N 0.857 122.113 121.300 -0.073 0.000 2.358 143 W HA -0.188 4.464 4.660 -0.014 0.000 0.303 143 W C 1.836 178.309 176.519 -0.077 0.000 1.208 143 W CA 1.379 58.693 57.345 -0.053 0.000 1.274 143 W CB -0.278 29.168 29.460 -0.024 0.000 1.138 143 W HN 0.204 nan 8.180 nan 0.000 0.515 144 M N -0.160 119.296 119.600 -0.240 0.000 2.159 144 M HA -0.147 4.329 4.480 -0.007 0.000 0.263 144 M C 1.838 177.921 176.300 -0.360 0.000 1.063 144 M CA 1.273 56.297 55.300 -0.460 0.000 1.110 144 M CB -1.748 30.503 32.600 -0.583 0.000 1.374 144 M HN -0.084 nan 8.290 nan 0.000 0.411 145 V N -0.429 119.294 119.914 -0.318 0.000 2.719 145 V HA -0.173 3.943 4.120 -0.007 0.000 0.252 145 V C 2.278 178.337 176.094 -0.059 0.000 1.065 145 V CA 1.337 63.494 62.300 -0.239 0.000 1.086 145 V CB -0.492 31.204 31.823 -0.211 0.000 0.700 145 V HN 0.428 nan 8.190 nan 0.000 0.467 146 K N -0.455 119.919 120.400 -0.043 0.000 2.242 146 K HA 0.109 4.425 4.320 -0.007 0.000 0.200 146 K C 1.334 177.935 176.600 0.001 0.000 1.050 146 K CA 0.116 56.410 56.287 0.012 0.000 0.981 146 K CB 0.128 32.665 32.500 0.061 0.000 0.795 146 K HN 0.343 nan 8.250 nan 0.000 0.477 150 I N 4.162 124.638 120.570 -0.157 0.000 2.610 150 I HA 0.638 4.803 4.170 -0.007 0.000 0.289 150 I C 0.214 176.222 176.117 -0.182 0.000 1.163 150 I CA -0.012 61.172 61.300 -0.194 0.000 1.044 150 I CB 2.257 40.159 38.000 -0.164 0.000 1.251 150 I HN 0.824 nan 8.210 nan 0.000 0.424 151 S N 5.389 120.981 115.700 -0.181 0.000 2.614 151 S HA 0.280 4.746 4.470 -0.007 0.000 0.265 151 S C 0.927 175.432 174.600 -0.158 0.000 1.303 151 S CA -0.393 57.728 58.200 -0.132 0.000 1.000 151 S CB 1.371 64.520 63.200 -0.084 0.000 0.935 151 S HN 0.710 nan 8.310 nan 0.000 0.551 152 E N 0.995 121.125 120.200 -0.116 0.000 2.085 152 E HA -0.137 4.208 4.350 -0.007 0.000 0.194 152 E C 1.950 178.491 176.600 -0.098 0.000 0.994 152 E CA 1.285 57.615 56.400 -0.117 0.000 0.801 152 E CB -0.606 29.056 29.700 -0.063 0.000 0.743 152 E HN 0.697 nan 8.360 nan 0.000 0.453 153 L N 0.691 121.882 121.223 -0.053 0.000 2.046 153 L HA -0.222 4.113 4.340 -0.007 0.000 0.208 153 L C 2.715 179.579 176.870 -0.010 0.000 1.077 153 L CA 1.257 56.092 54.840 -0.009 0.000 0.747 153 L CB -0.456 41.620 42.059 0.029 0.000 0.896 153 L HN 0.121 nan 8.230 nan 0.000 0.432 154 Q N -0.091 119.664 119.800 -0.075 0.000 2.084 154 Q HA -0.236 4.100 4.340 -0.007 0.000 0.202 154 Q C 2.149 178.088 176.000 -0.101 0.000 0.978 154 Q CA 1.650 57.373 55.803 -0.133 0.000 0.844 154 Q CB -0.074 28.447 28.738 -0.362 0.000 0.898 154 Q HN 0.546 nan 8.270 nan 0.000 0.426 155 E N 0.387 120.439 120.200 -0.246 0.000 2.051 155 E HA -0.204 4.142 4.350 -0.007 0.000 0.192 155 E C 1.960 178.516 176.600 -0.074 0.000 0.991 155 E CA 1.036 57.163 56.400 -0.456 0.000 0.799 155 E CB -0.155 28.933 29.700 -1.019 0.000 0.748 155 E HN 0.352 nan 8.360 nan 0.000 0.449 156 A N 0.859 123.658 122.820 -0.036 0.000 1.930 156 A HA -0.206 4.109 4.320 -0.007 0.000 0.217 156 A C 2.393 180.030 177.584 0.088 0.000 1.175 156 A CA 1.300 53.366 52.037 0.049 0.000 0.627 156 A CB -1.066 17.951 19.000 0.029 0.000 0.815 156 A HN 0.487 nan 8.150 nan 0.000 0.443 157 C N -1.096 118.267 119.300 0.105 0.000 2.413 157 C HA -0.148 4.307 4.460 -0.007 0.000 0.276 157 C C 2.480 177.574 174.990 0.173 0.000 1.236 157 C CA 1.254 60.358 59.018 0.144 0.000 1.735 157 C CB -1.408 26.456 27.740 0.207 0.000 2.031 157 C HN 0.753 nan 8.230 nan 0.000 0.474 158 W N 1.418 122.757 121.300 0.064 0.000 2.338 158 W HA -0.118 4.549 4.660 0.012 0.000 0.304 158 W C 1.870 178.471 176.519 0.136 0.000 1.212 158 W CA 1.862 59.265 57.345 0.096 0.000 1.264 158 W CB -0.531 29.004 29.460 0.124 0.000 1.142 158 W HN 0.395 nan 8.180 nan 0.000 0.512 159 D N 0.247 120.690 120.400 0.071 0.000 2.149 159 D HA -0.263 4.372 4.640 -0.007 0.000 0.198 159 D C 2.070 178.293 176.300 -0.129 0.000 0.990 159 D CA 1.976 55.959 54.000 -0.028 0.000 0.839 159 D CB -0.717 40.153 40.800 0.118 0.000 0.948 159 D HN 0.263 nan 8.370 nan 0.000 0.460 160 M N 0.108 119.662 119.600 -0.076 0.000 2.156 160 M HA -0.124 4.351 4.480 -0.007 0.000 0.264 160 M C 1.906 178.128 176.300 -0.130 0.000 1.067 160 M CA 0.975 56.232 55.300 -0.071 0.000 1.131 160 M CB 0.144 32.735 32.600 -0.014 0.000 1.368 160 M HN -0.174 nan 8.290 nan 0.000 0.416 161 V N -0.255 119.543 119.914 -0.192 0.000 2.332 161 V HA -0.265 3.850 4.120 -0.007 0.000 0.248 161 V C 2.494 178.419 176.094 -0.281 0.000 1.055 161 V CA 2.157 64.326 62.300 -0.218 0.000 1.038 161 V CB -0.904 30.749 31.823 -0.284 0.000 0.651 161 V HN 0.640 nan 8.190 nan 0.000 0.450 162 S N -0.453 114.905 115.700 -0.570 0.000 2.368 162 S HA -0.126 4.340 4.470 -0.007 0.000 0.224 162 S C 2.118 176.625 174.600 -0.155 0.000 1.029 162 S CA 1.452 59.420 58.200 -0.388 0.000 0.988 162 S CB -0.266 62.628 63.200 -0.509 0.000 0.838 162 S HN 0.611 nan 8.310 nan 0.000 0.462 163 A N 1.228 123.960 122.820 -0.146 0.000 1.930 163 A HA 0.030 4.346 4.320 -0.007 0.000 0.217 163 A C 2.208 179.743 177.584 -0.082 0.000 1.175 163 A CA 1.481 53.468 52.037 -0.084 0.000 0.627 163 A CB -0.605 18.355 19.000 -0.067 0.000 0.815 163 A HN 0.616 nan 8.150 nan 0.000 0.443 164 M N -0.486 119.058 119.600 -0.092 0.000 2.117 164 M HA -0.129 4.347 4.480 -0.007 0.000 0.262 164 M C 2.525 178.723 176.300 -0.171 0.000 1.065 164 M CA 1.400 56.631 55.300 -0.114 0.000 1.114 164 M CB -0.393 32.149 32.600 -0.096 0.000 1.361 164 M HN 0.469 nan 8.290 nan 0.000 0.408 165 A N 0.551 123.317 122.820 -0.091 0.000 1.908 165 A HA -0.086 4.230 4.320 -0.007 0.000 0.218 165 A C 2.355 179.909 177.584 -0.049 0.000 1.181 165 A CA 1.980 53.984 52.037 -0.056 0.000 0.627 165 A CB -1.627 17.441 19.000 0.114 0.000 0.818 165 A HN 0.551 nan 8.150 nan 0.000 0.445 166 G N -0.348 108.427 108.800 -0.041 0.000 2.442 166 G HA2 -0.258 3.697 3.960 -0.007 0.000 0.219 166 G HA3 -0.258 3.697 3.960 -0.007 0.000 0.219 166 G C 1.142 176.006 174.900 -0.060 0.000 1.141 166 G CA 1.251 46.330 45.100 -0.035 0.000 0.763 166 G HN 0.458 nan 8.290 nan 0.000 0.554 167 D N 0.522 120.867 120.400 -0.092 0.000 2.144 167 D HA -0.052 4.583 4.640 -0.007 0.000 0.199 167 D C 2.523 178.745 176.300 -0.130 0.000 0.984 167 D CA 0.433 54.375 54.000 -0.097 0.000 0.834 167 D CB -0.122 40.616 40.800 -0.103 0.000 0.955 167 D HN 0.400 nan 8.370 nan 0.000 0.465 168 I N 0.503 120.937 120.570 -0.226 0.000 2.315 168 I HA -0.182 3.983 4.170 -0.007 0.000 0.248 168 I C 2.263 178.314 176.117 -0.110 0.000 1.117 168 I CA 0.505 61.642 61.300 -0.271 0.000 1.404 168 I CB -0.111 37.475 38.000 -0.690 0.000 1.071 168 I HN -0.051 nan 8.210 nan 0.000 0.419 169 I N 0.755 121.300 120.570 -0.042 0.000 2.208 169 I HA -0.309 3.856 4.170 -0.007 0.000 0.245 169 I C 2.350 178.449 176.117 -0.029 0.000 1.097 169 I CA 1.556 62.845 61.300 -0.018 0.000 1.363 169 I CB -0.373 37.621 38.000 -0.010 0.000 1.051 169 I HN 0.214 nan 8.210 nan 0.000 0.413 170 L N 0.151 121.358 121.223 -0.027 0.000 2.265 170 L HA -0.171 4.164 4.340 -0.007 0.000 0.215 170 L C 2.237 179.110 176.870 0.006 0.000 1.117 170 L CA 0.913 55.751 54.840 -0.003 0.000 0.782 170 L CB -0.464 41.589 42.059 -0.009 0.000 0.914 170 L HN 0.310 nan 8.230 nan 0.000 0.441 171 L N -0.474 120.735 121.223 -0.024 0.000 2.552 171 L HA -0.103 4.233 4.340 -0.007 0.000 0.227 171 L C 2.202 179.075 176.870 0.005 0.000 1.146 171 L CA 0.232 55.064 54.840 -0.014 0.000 0.858 171 L CB -0.276 41.754 42.059 -0.049 0.000 0.969 171 L HN 0.307 nan 8.230 nan 0.000 0.451 172 L N -0.522 120.687 121.223 -0.024 0.000 2.261 172 L HA -0.224 4.111 4.340 -0.007 0.000 0.216 172 L C 1.584 178.601 176.870 0.246 0.000 1.114 172 L CA 1.113 55.932 54.840 -0.035 0.000 0.777 172 L CB -0.334 41.619 42.059 -0.177 0.000 0.910 172 L HN 0.310 nan 8.230 nan 0.000 0.440 173 D N -0.639 119.891 120.400 0.216 0.000 2.342 173 D HA 0.020 4.655 4.640 -0.007 0.000 0.221 173 D C 0.806 177.196 176.300 0.150 0.000 1.101 173 D CA 0.047 54.203 54.000 0.260 0.000 0.837 173 D CB 0.443 41.364 40.800 0.202 0.000 0.938 173 D HN 0.076 nan 8.370 nan 0.000 0.508 174 S N 0.616 116.387 115.700 0.119 0.000 2.563 174 S HA -0.065 4.400 4.470 -0.007 0.000 0.284 174 S C 1.067 175.716 174.600 0.081 0.000 1.331 174 S CA -0.169 58.075 58.200 0.073 0.000 1.047 174 S CB 0.940 64.171 63.200 0.051 0.000 0.859 174 S HN 0.048 nan 8.310 nan 0.000 0.514 175 D N 1.691 122.121 120.400 0.049 0.000 2.348 175 D HA -0.034 4.601 4.640 -0.007 0.000 0.216 175 D C 0.445 176.770 176.300 0.042 0.000 0.970 175 D CA 0.586 54.610 54.000 0.040 0.000 0.889 175 D CB -0.203 40.609 40.800 0.020 0.000 0.912 175 D HN 0.514 nan 8.370 nan 0.000 0.524 176 N N 1.257 119.982 118.700 0.043 0.000 2.426 176 N HA -0.037 4.699 4.740 -0.007 0.000 0.275 176 N C 0.427 175.975 175.510 0.063 0.000 1.019 176 N CA -0.182 52.891 53.050 0.038 0.000 0.941 176 N CB 2.052 40.549 38.487 0.017 0.000 1.123 176 N HN -0.257 nan 8.380 nan 0.000 0.486 177 D N 3.224 123.664 120.400 0.067 0.000 2.104 177 D HA -0.095 4.541 4.640 -0.007 0.000 0.194 177 D C 1.754 178.118 176.300 0.107 0.000 0.994 177 D CA 1.892 55.946 54.000 0.090 0.000 0.830 177 D CB -0.172 40.672 40.800 0.073 0.000 0.959 177 D HN 0.787 nan 8.370 nan 0.000 0.452 178 G N 0.114 108.969 108.800 0.092 0.000 2.408 178 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.217 178 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.217 178 G C 1.833 176.829 174.900 0.160 0.000 1.150 178 G CA 0.543 45.725 45.100 0.137 0.000 0.776 178 G HN 0.355 nan 8.290 nan 0.000 0.542 179 I N 0.210 120.809 120.570 0.048 0.000 2.226 179 I HA -0.180 3.985 4.170 -0.007 0.000 0.245 179 I C 3.056 179.218 176.117 0.076 0.000 1.100 179 I CA 0.950 62.260 61.300 0.017 0.000 1.374 179 I CB -0.183 37.807 38.000 -0.016 0.000 1.057 179 I HN 0.113 nan 8.210 nan 0.000 0.413 180 R N 0.048 120.604 120.500 0.093 0.000 2.083 180 R HA -0.152 4.184 4.340 -0.007 0.000 0.237 180 R C 2.307 178.630 176.300 0.039 0.000 1.137 180 R CA 2.050 58.202 56.100 0.086 0.000 0.951 180 R CB -0.794 29.641 30.300 0.224 0.000 0.851 180 R HN 0.338 nan 8.270 nan 0.000 0.434 181 T N -0.042 114.575 114.554 0.106 0.000 2.720 181 T HA -0.150 4.195 4.350 -0.007 0.000 0.268 181 T C 1.447 176.153 174.700 0.010 0.000 1.037 181 T CA 1.643 63.776 62.100 0.054 0.000 1.144 181 T CB -0.303 68.609 68.868 0.074 0.000 0.864 181 T HN 0.382 nan 8.240 nan 0.000 0.444 182 H N 0.970 120.031 119.070 -0.016 0.000 2.357 182 H HA 0.217 4.770 4.556 -0.007 0.000 0.301 182 H C 2.414 177.736 175.328 -0.011 0.000 1.082 182 H CA 1.247 57.290 56.048 -0.008 0.000 1.342 182 H CB -0.519 29.241 29.762 -0.005 0.000 1.389 182 H HN 0.381 nan 8.280 nan 0.000 0.511 183 A N 0.629 123.494 122.820 0.075 0.000 1.933 183 A HA -0.131 4.184 4.320 -0.007 0.000 0.218 183 A C 2.365 179.917 177.584 -0.054 0.000 1.175 183 A CA 1.456 53.500 52.037 0.011 0.000 0.628 183 A CB -0.769 18.196 19.000 -0.058 0.000 0.814 183 A HN 0.363 nan 8.150 nan 0.000 0.444 184 I N -0.359 120.106 120.570 -0.174 0.000 2.151 184 I HA -0.293 3.872 4.170 -0.007 0.000 0.243 184 I C 2.301 178.330 176.117 -0.146 0.000 1.080 184 I CA 1.446 62.598 61.300 -0.246 0.000 1.339 184 I CB -0.206 37.633 38.000 -0.268 0.000 1.039 184 I HN 0.167 nan 8.210 nan 0.000 0.409 185 K N 0.185 120.531 120.400 -0.090 0.000 2.148 185 K HA -0.142 4.173 4.320 -0.007 0.000 0.204 185 K C 2.024 178.584 176.600 -0.067 0.000 1.050 185 K CA 1.311 57.548 56.287 -0.083 0.000 0.942 185 K CB -0.698 31.754 32.500 -0.079 0.000 0.724 185 K HN 0.254 nan 8.250 nan 0.000 0.446 186 F N 1.760 121.644 119.950 -0.110 0.000 2.134 186 F HA -0.208 4.322 4.527 0.004 0.000 0.299 186 F C 1.993 177.697 175.800 -0.159 0.000 1.097 186 F CA 1.066 58.998 58.000 -0.113 0.000 1.264 186 F CB -0.217 38.723 39.000 -0.100 0.000 1.001 186 F HN -0.280 nan 8.300 nan 0.000 0.479 187 V N 0.610 120.428 119.914 -0.160 0.000 2.427 187 V HA -0.274 3.841 4.120 -0.007 0.000 0.248 187 V C 2.406 178.306 176.094 -0.322 0.000 1.051 187 V CA 2.113 64.264 62.300 -0.247 0.000 1.048 187 V CB -0.738 30.995 31.823 -0.151 0.000 0.666 187 V HN 0.455 nan 8.190 nan 0.000 0.456 188 E N 0.613 120.655 120.200 -0.263 0.000 2.070 188 E HA -0.233 4.112 4.350 -0.007 0.000 0.197 188 E C 2.271 178.714 176.600 -0.262 0.000 1.004 188 E CA 1.712 57.971 56.400 -0.235 0.000 0.805 188 E CB -0.483 29.110 29.700 -0.178 0.000 0.744 188 E HN 0.568 nan 8.360 nan 0.000 0.451 189 G N 1.279 109.888 108.800 -0.319 0.000 2.422 189 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.218 189 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.218 189 G C 1.527 176.196 174.900 -0.384 0.000 1.146 189 G CA 0.824 45.735 45.100 -0.315 0.000 0.769 189 G HN 0.306 nan 8.290 nan 0.000 0.547 190 L N 0.633 121.492 121.223 -0.606 0.000 2.046 190 L HA 0.082 4.417 4.340 -0.007 0.000 0.208 190 L C 2.695 179.378 176.870 -0.311 0.000 1.077 190 L CA 1.311 55.806 54.840 -0.575 0.000 0.747 190 L CB -0.327 41.301 42.059 -0.718 0.000 0.896 190 L HN 0.262 nan 8.230 nan 0.000 0.432 191 I N -1.710 118.687 120.570 -0.288 0.000 2.163 191 I HA -0.297 3.868 4.170 -0.007 0.000 0.243 191 I C 2.282 178.320 176.117 -0.132 0.000 1.085 191 I CA 1.296 62.459 61.300 -0.228 0.000 1.347 191 I CB -0.401 37.422 38.000 -0.294 0.000 1.044 191 I HN 0.062 nan 8.210 nan 0.000 0.408 192 V N 0.189 120.029 119.914 -0.123 0.000 2.427 192 V HA -0.236 3.880 4.120 -0.007 0.000 0.248 192 V C 2.456 178.519 176.094 -0.052 0.000 1.051 192 V CA 2.299 64.561 62.300 -0.063 0.000 1.048 192 V CB -0.850 30.932 31.823 -0.068 0.000 0.666 192 V HN 0.463 nan 8.190 nan 0.000 0.456 193 T N 0.400 114.921 114.554 -0.056 0.000 2.788 193 T HA -0.036 4.310 4.350 -0.007 0.000 0.268 193 T C 1.372 176.079 174.700 0.012 0.000 1.044 193 T CA 1.164 63.270 62.100 0.011 0.000 1.139 193 T CB -0.198 68.728 68.868 0.096 0.000 0.867 193 T HN 0.295 nan 8.240 nan 0.000 0.454 194 L N 2.059 123.267 121.223 -0.026 0.000 2.783 194 L HA 0.311 4.646 4.340 -0.007 0.000 0.236 194 L C 0.358 177.141 176.870 -0.145 0.000 1.225 194 L CA -0.398 54.414 54.840 -0.047 0.000 1.026 194 L CB -0.348 41.697 42.059 -0.023 0.000 1.314 194 L HN 0.205 nan 8.230 nan 0.000 0.489 195 S N -1.265 114.353 115.700 -0.137 0.000 2.595 195 S HA 0.709 5.174 4.470 -0.007 0.000 0.281 195 S C -3.011 171.481 174.600 -0.180 0.000 1.117 195 S CA -1.571 56.480 58.200 -0.248 0.000 0.873 195 S CB 2.432 65.556 63.200 -0.126 0.000 1.108 195 S HN -0.185 nan 8.310 nan 0.000 0.477 196 P HA 0.343 nan 4.420 nan 0.000 0.282 196 P C -0.713 176.542 177.300 -0.075 0.000 1.249 196 P CA -0.554 62.506 63.100 -0.067 0.000 0.806 196 P CB 0.534 32.248 31.700 0.023 0.000 0.984 197 R N 2.080 122.564 120.500 -0.026 0.000 2.679 197 R HA 0.267 4.602 4.340 -0.007 0.000 0.268 197 R C 0.591 176.882 176.300 -0.015 0.000 1.044 197 R CA 0.189 56.276 56.100 -0.021 0.000 1.105 197 R CB 0.174 30.474 30.300 -0.001 0.000 0.989 197 R HN 0.498 nan 8.270 nan 0.000 0.447 198 M N 0.938 120.528 119.600 -0.016 0.000 2.705 198 M HA 0.269 4.745 4.480 -0.007 0.000 0.311 198 M C 0.891 177.200 176.300 0.016 0.000 1.214 198 M CA -0.574 54.725 55.300 -0.002 0.000 0.920 198 M CB 1.659 34.252 32.600 -0.012 0.000 1.687 198 M HN 0.718 nan 8.290 nan 0.000 0.481 199 A N 0.601 123.433 122.820 0.020 0.000 2.067 199 A HA -0.118 4.197 4.320 -0.007 0.000 0.219 199 A C 0.970 178.569 177.584 0.025 0.000 1.158 199 A CA 1.743 53.792 52.037 0.020 0.000 0.661 199 A CB -0.690 18.320 19.000 0.017 0.000 0.801 199 A HN 0.855 nan 8.150 nan 0.000 0.452 200 D N -0.670 119.758 120.400 0.047 0.000 2.388 200 D HA 0.134 4.770 4.640 -0.007 0.000 0.221 200 D C -0.128 176.262 176.300 0.150 0.000 1.133 200 D CA -0.073 53.970 54.000 0.072 0.000 0.831 200 D CB -0.556 40.303 40.800 0.099 0.000 0.962 200 D HN 0.068 nan 8.370 nan 0.000 0.502 201 S N 0.707 116.467 115.700 0.100 0.000 2.549 201 S HA 0.023 4.489 4.470 -0.007 0.000 0.283 201 S C 0.151 174.818 174.600 0.112 0.000 1.320 201 S CA -0.330 57.937 58.200 0.111 0.000 1.058 201 S CB 1.111 64.333 63.200 0.036 0.000 0.882 201 S HN 0.321 nan 8.310 nan 0.000 0.498 202 E N 3.508 123.804 120.200 0.162 0.000 2.035 202 E HA 0.219 4.564 4.350 -0.007 0.000 0.271 202 E C -0.902 175.728 176.600 0.050 0.000 0.953 202 E CA -0.528 55.928 56.400 0.094 0.000 0.777 202 E CB 0.236 30.022 29.700 0.143 0.000 1.104 202 E HN 0.379 nan 8.360 nan 0.000 0.408 203 I N 6.038 126.616 120.570 0.015 0.000 2.315 203 I HA 0.291 4.457 4.170 -0.007 0.000 0.291 203 I C -2.001 174.103 176.117 -0.023 0.000 1.006 203 I CA -2.747 58.546 61.300 -0.011 0.000 1.265 203 I CB 0.498 38.479 38.000 -0.031 0.000 1.387 203 I HN 0.412 nan 8.210 nan 0.000 0.475 204 P HA 0.224 nan 4.420 nan 0.000 0.266 204 P C 0.946 178.216 177.300 -0.049 0.000 1.195 204 P CA -0.245 62.841 63.100 -0.024 0.000 0.768 204 P CB 0.774 32.463 31.700 -0.019 0.000 0.838 205 R N 1.862 122.336 120.500 -0.043 0.000 2.103 205 R HA -0.203 4.133 4.340 -0.007 0.000 0.242 205 R C 2.157 178.409 176.300 -0.081 0.000 1.142 205 R CA 1.535 57.597 56.100 -0.063 0.000 0.960 205 R CB -0.253 30.032 30.300 -0.025 0.000 0.858 205 R HN 0.459 nan 8.270 nan 0.000 0.439 206 R N 0.896 121.372 120.500 -0.040 0.000 2.193 206 R HA -0.157 4.178 4.340 -0.007 0.000 0.229 206 R C 1.091 177.369 176.300 -0.038 0.000 1.110 206 R CA 1.505 57.594 56.100 -0.019 0.000 0.988 206 R CB 0.139 30.436 30.300 -0.004 0.000 0.871 206 R HN 0.338 nan 8.270 nan 0.000 0.458 207 Q N -0.810 118.947 119.800 -0.072 0.000 2.219 207 Q HA -0.018 4.318 4.340 -0.007 0.000 0.209 207 Q C 0.826 176.743 176.000 -0.139 0.000 0.854 207 Q CA -0.086 55.674 55.803 -0.072 0.000 0.960 207 Q CB 1.033 29.743 28.738 -0.046 0.000 1.116 207 Q HN 0.181 nan 8.270 nan 0.000 0.500 208 E N 0.724 120.754 120.200 -0.284 0.000 2.153 208 E HA -0.192 4.153 4.350 -0.007 0.000 0.194 208 E C 0.651 177.016 176.600 -0.391 0.000 0.988 208 E CA 1.627 57.796 56.400 -0.385 0.000 0.811 208 E CB 0.095 29.467 29.700 -0.546 0.000 0.746 208 E HN 0.537 nan 8.360 nan 0.000 0.466 209 H N -0.508 118.569 119.070 0.012 0.000 2.539 209 H HA 0.197 4.748 4.556 -0.008 0.000 0.269 209 H C -0.237 175.101 175.328 0.016 0.000 0.980 209 H CA 0.021 56.077 56.048 0.013 0.000 1.152 209 H CB 0.209 29.978 29.762 0.012 0.000 1.407 209 H HN 0.030 nan 8.280 nan 0.000 0.564 210 D N 0.945 121.376 120.400 0.051 0.000 2.382 210 D HA 0.050 4.686 4.640 -0.007 0.000 0.245 210 D C 0.431 176.758 176.300 0.045 0.000 1.120 210 D CA -0.361 53.669 54.000 0.050 0.000 0.890 210 D CB 1.068 41.882 40.800 0.025 0.000 1.201 210 D HN 0.096 nan 8.370 nan 0.000 0.433 211 I N 1.331 121.931 120.570 0.049 0.000 2.892 211 I HA 0.067 4.232 4.170 -0.007 0.000 0.287 211 I C 0.326 176.462 176.117 0.032 0.000 1.205 211 I CA 0.742 62.065 61.300 0.038 0.000 1.409 211 I CB 0.371 38.388 38.000 0.028 0.000 1.367 211 I HN 0.443 nan 8.210 nan 0.000 0.597 212 S N 5.325 121.041 115.700 0.026 0.000 2.638 212 S HA 0.357 4.823 4.470 -0.007 0.000 0.274 212 S C 0.211 174.827 174.600 0.025 0.000 1.157 212 S CA -0.822 57.388 58.200 0.017 0.000 0.826 212 S CB 1.012 64.216 63.200 0.007 0.000 1.139 212 S HN 0.642 nan 8.310 nan 0.000 0.474 213 L N 1.723 122.951 121.223 0.008 0.000 2.131 213 L HA -0.041 4.295 4.340 -0.007 0.000 0.210 213 L C 2.153 179.117 176.870 0.157 0.000 1.092 213 L CA 2.408 57.261 54.840 0.021 0.000 0.759 213 L CB -0.937 41.070 42.059 -0.087 0.000 0.903 213 L HN 0.915 nan 8.230 nan 0.000 0.435 214 D N -0.866 119.619 120.400 0.141 0.000 2.265 214 D HA -0.280 4.356 4.640 -0.007 0.000 0.208 214 D C 1.528 177.912 176.300 0.139 0.000 0.977 214 D CA 1.096 55.199 54.000 0.171 0.000 0.871 214 D CB -0.288 40.574 40.800 0.104 0.000 0.925 214 D HN 0.426 nan 8.370 nan 0.000 0.485 215 R N -0.074 120.488 120.500 0.104 0.000 2.427 215 R HA 0.353 4.689 4.340 -0.007 0.000 0.262 215 R C 0.214 176.555 176.300 0.069 0.000 0.943 215 R CA -0.207 55.937 56.100 0.073 0.000 1.081 215 R CB 0.643 30.972 30.300 0.048 0.000 1.166 215 R HN 0.205 nan 8.270 nan 0.000 0.534 216 I N 2.743 123.388 120.570 0.125 0.000 2.321 216 I HA 0.256 4.421 4.170 -0.007 0.000 0.291 216 I C -2.151 174.073 176.117 0.177 0.000 0.998 216 I CA -2.482 58.886 61.300 0.114 0.000 1.227 216 I CB 1.391 39.456 38.000 0.108 0.000 1.368 216 I HN -0.256 nan 8.210 nan 0.000 0.466 217 P HA 0.168 nan 4.420 nan 0.000 0.268 217 P C 0.362 177.706 177.300 0.073 0.000 1.205 217 P CA -0.313 62.830 63.100 0.073 0.000 0.771 217 P CB 0.673 32.426 31.700 0.088 0.000 0.858 218 R N 1.652 122.112 120.500 -0.066 0.000 2.237 218 R HA -0.085 4.251 4.340 -0.007 0.000 0.219 218 R C 0.393 176.688 176.300 -0.009 0.000 1.080 218 R CA 1.324 57.351 56.100 -0.122 0.000 0.995 218 R CB -0.118 30.031 30.300 -0.251 0.000 0.875 218 R HN 0.624 nan 8.270 nan 0.000 0.462 219 D N -2.039 118.369 120.400 0.015 0.000 2.593 219 D HA -0.034 4.602 4.640 -0.007 0.000 0.241 219 D C -0.262 176.063 176.300 0.043 0.000 1.257 219 D CA -0.488 53.522 54.000 0.017 0.000 0.828 219 D CB -0.679 40.112 40.800 -0.015 0.000 1.049 219 D HN 0.077 nan 8.370 nan 0.000 0.490 220 H N 1.312 120.380 119.070 -0.003 0.000 2.897 220 H HA 0.149 4.700 4.556 -0.008 0.000 0.347 220 H C -1.382 173.950 175.328 0.007 0.000 1.068 220 H CA -0.589 55.454 56.048 -0.008 0.000 1.426 220 H CB 1.239 30.990 29.762 -0.018 0.000 1.410 220 H HN -0.189 nan 8.280 nan 0.000 0.597 221 P HA -0.087 nan 4.420 nan 0.000 0.226 221 P C -0.025 177.335 177.300 0.101 0.000 1.153 221 P CA 1.228 64.255 63.100 -0.122 0.000 0.777 221 P CB 0.232 31.814 31.700 -0.196 0.000 0.794 222 Y N -1.703 118.648 120.300 0.085 0.000 2.731 222 Y HA 0.345 4.887 4.550 -0.013 0.000 0.269 222 Y C 0.616 176.612 175.900 0.160 0.000 1.156 222 Y CA -0.553 57.626 58.100 0.131 0.000 1.191 222 Y CB 0.277 38.793 38.460 0.093 0.000 1.382 222 Y HN -0.326 nan 8.280 nan 0.000 0.477 223 I N 2.774 123.514 120.570 0.284 0.000 2.379 223 I HA 0.160 4.326 4.170 -0.007 0.000 0.290 223 I C -0.699 175.433 176.117 0.025 0.000 1.063 223 I CA 0.136 61.398 61.300 -0.063 0.000 1.351 223 I CB 0.501 38.217 38.000 -0.474 0.000 1.410 223 I HN 0.176 nan 8.210 nan 0.000 0.505 224 Q N 6.735 126.558 119.800 0.038 0.000 2.377 224 Q HA 0.059 4.394 4.340 -0.007 0.000 0.249 224 Q C 0.172 176.256 176.000 0.140 0.000 1.005 224 Q CA -0.236 55.619 55.803 0.087 0.000 0.912 224 Q CB 1.044 29.814 28.738 0.053 0.000 1.223 224 Q HN 0.806 nan 8.270 nan 0.000 0.459 225 Y N 4.547 124.877 120.300 0.049 0.000 2.102 225 Y HA -0.404 4.142 4.550 -0.006 0.000 0.280 225 Y C 1.367 177.347 175.900 0.132 0.000 1.178 225 Y CA 2.237 60.389 58.100 0.086 0.000 1.146 225 Y CB 0.260 38.760 38.460 0.067 0.000 0.968 225 Y HN 0.641 nan 8.280 nan 0.000 0.504 226 N N -0.276 118.603 118.700 0.298 0.000 2.166 226 N HA -0.165 4.571 4.740 -0.007 0.000 0.186 226 N C 1.894 177.488 175.510 0.141 0.000 1.019 226 N CA 1.607 54.770 53.050 0.188 0.000 0.856 226 N CB -0.671 37.883 38.487 0.113 0.000 0.993 226 N HN 0.323 nan 8.380 nan 0.000 0.426 227 V N 1.429 121.414 119.914 0.119 0.000 2.358 227 V HA -0.113 4.003 4.120 -0.007 0.000 0.246 227 V C 2.337 178.504 176.094 0.120 0.000 1.047 227 V CA 1.043 63.409 62.300 0.110 0.000 1.035 227 V CB -0.460 31.420 31.823 0.095 0.000 0.658 227 V HN 0.237 nan 8.190 nan 0.000 0.452 228 L N -1.050 120.234 121.223 0.102 0.000 2.046 228 L HA -0.203 4.133 4.340 -0.007 0.000 0.208 228 L C 2.465 179.369 176.870 0.056 0.000 1.077 228 L CA 1.905 56.794 54.840 0.081 0.000 0.747 228 L CB -0.615 41.463 42.059 0.032 0.000 0.896 228 L HN 0.546 nan 8.230 nan 0.000 0.432 229 W N 1.956 123.141 121.300 -0.191 0.000 2.333 229 W HA -0.235 4.420 4.660 -0.009 0.000 0.316 229 W C 2.171 178.670 176.519 -0.034 0.000 1.215 229 W CA 2.062 59.318 57.345 -0.148 0.000 1.278 229 W CB -0.225 29.131 29.460 -0.174 0.000 1.154 229 W HN 0.242 nan 8.180 nan 0.000 0.486 230 E N -0.043 120.362 120.200 0.341 0.000 2.110 230 E HA -0.277 4.069 4.350 -0.007 0.000 0.193 230 E C 1.872 178.533 176.600 0.103 0.000 0.988 230 E CA 1.701 58.239 56.400 0.229 0.000 0.804 230 E CB -0.367 29.435 29.700 0.171 0.000 0.745 230 E HN 0.154 nan 8.360 nan 0.000 0.458 231 E N 0.365 120.612 120.200 0.078 0.000 2.110 231 E HA -0.129 4.216 4.350 -0.007 0.000 0.193 231 E C 2.029 178.612 176.600 -0.029 0.000 0.988 231 E CA 1.502 57.921 56.400 0.032 0.000 0.804 231 E CB -0.442 29.294 29.700 0.061 0.000 0.745 231 E HN 0.250 nan 8.360 nan 0.000 0.458 232 G N 0.700 109.466 108.800 -0.056 0.000 2.402 232 G HA2 -0.243 3.712 3.960 -0.007 0.000 0.216 232 G HA3 -0.243 3.712 3.960 -0.007 0.000 0.216 232 G C 1.509 176.306 174.900 -0.172 0.000 1.162 232 G CA 0.743 45.764 45.100 -0.131 0.000 0.777 232 G HN 0.136 nan 8.290 nan 0.000 0.539 233 K N 0.754 121.085 120.400 -0.116 0.000 2.057 233 K HA 0.011 4.326 4.320 -0.007 0.000 0.207 233 K C 2.904 179.441 176.600 -0.103 0.000 1.049 233 K CA 1.094 57.318 56.287 -0.105 0.000 0.931 233 K CB -0.343 32.179 32.500 0.038 0.000 0.714 233 K HN 0.274 nan 8.250 nan 0.000 0.440 234 A N 1.539 124.328 122.820 -0.052 0.000 1.930 234 A HA -0.054 4.261 4.320 -0.007 0.000 0.217 234 A C 2.399 179.933 177.584 -0.083 0.000 1.175 234 A CA 1.740 53.751 52.037 -0.045 0.000 0.627 234 A CB -0.471 18.523 19.000 -0.010 0.000 0.815 234 A HN 0.309 nan 8.150 nan 0.000 0.443 235 A N -0.374 122.378 122.820 -0.113 0.000 1.902 235 A HA -0.031 4.285 4.320 -0.007 0.000 0.217 235 A C 2.114 179.584 177.584 -0.190 0.000 1.181 235 A CA 1.698 53.650 52.037 -0.141 0.000 0.623 235 A CB -0.594 18.307 19.000 -0.164 0.000 0.818 235 A HN 0.708 nan 8.150 nan 0.000 0.443 236 L N 0.320 121.385 121.223 -0.264 0.000 2.046 236 L HA -0.154 4.182 4.340 -0.007 0.000 0.208 236 L C 2.182 178.921 176.870 -0.219 0.000 1.077 236 L CA 2.348 56.990 54.840 -0.329 0.000 0.747 236 L CB -0.678 41.038 42.059 -0.572 0.000 0.896 236 L HN 0.505 nan 8.230 nan 0.000 0.432 237 E N -0.812 119.292 120.200 -0.160 0.000 2.085 237 E HA -0.253 4.092 4.350 -0.007 0.000 0.194 237 E C 2.074 178.634 176.600 -0.066 0.000 0.994 237 E CA 1.277 57.621 56.400 -0.093 0.000 0.801 237 E CB -0.206 29.461 29.700 -0.055 0.000 0.743 237 E HN 0.609 nan 8.360 nan 0.000 0.453 238 Q N 0.439 120.198 119.800 -0.070 0.000 2.124 238 Q HA -0.134 4.201 4.340 -0.007 0.000 0.202 238 Q C 2.335 178.306 176.000 -0.048 0.000 0.977 238 Q CA 0.754 56.530 55.803 -0.044 0.000 0.850 238 Q CB -0.394 28.314 28.738 -0.049 0.000 0.901 238 Q HN 0.231 nan 8.270 nan 0.000 0.429 239 L N 0.445 121.609 121.223 -0.100 0.000 2.093 239 L HA -0.098 4.237 4.340 -0.007 0.000 0.208 239 L C 2.091 178.958 176.870 -0.005 0.000 1.085 239 L CA 1.355 56.138 54.840 -0.095 0.000 0.755 239 L CB -0.580 41.377 42.059 -0.169 0.000 0.904 239 L HN 0.125 nan 8.230 nan 0.000 0.435 240 L N -0.949 120.244 121.223 -0.050 0.000 2.093 240 L HA -0.202 4.134 4.340 -0.007 0.000 0.208 240 L C 2.521 179.393 176.870 0.003 0.000 1.085 240 L CA 1.248 56.069 54.840 -0.031 0.000 0.755 240 L CB -0.637 41.380 42.059 -0.070 0.000 0.904 240 L HN 0.205 nan 8.230 nan 0.000 0.435 241 K N -0.353 120.052 120.400 0.009 0.000 2.057 241 K HA -0.189 4.126 4.320 -0.007 0.000 0.206 241 K C 2.100 178.701 176.600 0.002 0.000 1.050 241 K CA 1.440 57.745 56.287 0.029 0.000 0.935 241 K CB -0.297 32.234 32.500 0.052 0.000 0.715 241 K HN 0.083 nan 8.250 nan 0.000 0.439 242 F N 2.023 121.827 119.950 -0.243 0.000 2.120 242 F HA -0.251 4.271 4.527 -0.007 0.000 0.300 242 F C 2.070 177.725 175.800 -0.242 0.000 1.095 242 F CA 1.467 59.180 58.000 -0.479 0.000 1.249 242 F CB -0.131 38.650 39.000 -0.366 0.000 0.995 242 F HN -0.052 nan 8.300 nan 0.000 0.480 243 M N -0.327 119.253 119.600 -0.034 0.000 2.337 243 M HA -0.176 4.299 4.480 -0.007 0.000 0.261 243 M C 1.614 177.852 176.300 -0.103 0.000 1.067 243 M CA 1.093 56.360 55.300 -0.054 0.000 1.074 243 M CB -0.867 31.760 32.600 0.045 0.000 1.395 243 M HN 0.124 nan 8.290 nan 0.000 0.431 244 V N -2.090 117.776 119.914 -0.079 0.000 3.528 244 V HA 0.030 4.146 4.120 -0.007 0.000 0.294 244 V C 0.791 176.891 176.094 0.011 0.000 1.404 244 V CA -0.150 62.134 62.300 -0.026 0.000 1.065 244 V CB -0.693 31.135 31.823 0.009 0.000 0.904 244 V HN 0.267 nan 8.190 nan 0.000 0.435 249 S N 2.197 117.900 115.700 0.006 0.000 2.669 249 S HA 0.442 4.908 4.470 -0.007 0.000 0.270 249 S C 0.770 175.383 174.600 0.022 0.000 1.225 249 S CA 0.090 58.303 58.200 0.022 0.000 0.991 249 S CB 1.566 64.794 63.200 0.046 0.000 0.987 249 S HN 0.723 nan 8.310 nan 0.000 0.552 250 S N 0.442 116.155 115.700 0.022 0.000 2.370 250 S HA -0.107 4.359 4.470 -0.007 0.000 0.226 250 S C 1.635 176.260 174.600 0.041 0.000 1.033 250 S CA 1.333 59.548 58.200 0.024 0.000 1.011 250 S CB -0.742 62.469 63.200 0.018 0.000 0.852 250 S HN 0.686 nan 8.310 nan 0.000 0.457 251 I N 1.698 122.297 120.570 0.049 0.000 2.315 251 I HA -0.234 3.932 4.170 -0.007 0.000 0.248 251 I C 1.728 177.895 176.117 0.084 0.000 1.117 251 I CA 1.315 62.650 61.300 0.058 0.000 1.404 251 I CB -0.315 37.716 38.000 0.052 0.000 1.071 251 I HN 0.323 nan 8.210 nan 0.000 0.419 252 N N 0.570 119.339 118.700 0.115 0.000 2.061 252 N HA -0.265 4.470 4.740 -0.007 0.000 0.193 252 N C 1.819 177.457 175.510 0.213 0.000 1.030 252 N CA 1.511 54.686 53.050 0.209 0.000 0.856 252 N CB -0.242 38.428 38.487 0.305 0.000 1.023 252 N HN 0.260 nan 8.380 nan 0.000 0.424 253 L N 1.183 122.477 121.223 0.119 0.000 2.017 253 L HA -0.136 4.200 4.340 -0.007 0.000 0.208 253 L C 2.470 179.393 176.870 0.089 0.000 1.073 253 L CA 1.834 56.728 54.840 0.090 0.000 0.745 253 L CB -1.142 40.934 42.059 0.029 0.000 0.894 253 L HN 0.314 nan 8.230 nan 0.000 0.432 254 T N -5.463 109.136 114.554 0.075 0.000 2.904 254 T HA -0.119 4.227 4.350 -0.007 0.000 0.267 254 T C 1.754 176.496 174.700 0.070 0.000 1.059 254 T CA 1.433 63.582 62.100 0.081 0.000 1.137 254 T CB -0.982 67.934 68.868 0.080 0.000 0.879 254 T HN 0.341 nan 8.240 nan 0.000 0.467 255 T N 2.262 116.852 114.554 0.059 0.000 2.708 255 T HA 0.076 4.421 4.350 -0.007 0.000 0.266 255 T C 2.474 177.167 174.700 -0.013 0.000 1.037 255 T CA 1.336 63.448 62.100 0.020 0.000 1.146 255 T CB -0.810 68.068 68.868 0.015 0.000 0.865 255 T HN 0.603 nan 8.240 nan 0.000 0.435 256 A N 1.120 123.964 122.820 0.040 0.000 1.933 256 A HA 0.045 4.360 4.320 -0.007 0.000 0.218 256 A C 2.312 179.892 177.584 -0.006 0.000 1.175 256 A CA 1.083 53.136 52.037 0.028 0.000 0.628 256 A CB -0.825 18.277 19.000 0.171 0.000 0.814 256 A HN 0.468 nan 8.150 nan 0.000 0.444 257 L N -0.777 120.447 121.223 0.001 0.000 2.046 257 L HA -0.151 4.185 4.340 -0.007 0.000 0.208 257 L C 2.818 179.469 176.870 -0.365 0.000 1.077 257 L CA 1.203 56.025 54.840 -0.029 0.000 0.747 257 L CB -0.766 41.285 42.059 -0.013 0.000 0.896 257 L HN 0.501 nan 8.230 nan 0.000 0.432 258 G N -1.320 107.162 108.800 -0.530 0.000 2.402 258 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.216 258 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.216 258 G C 1.739 176.469 174.900 -0.285 0.000 1.162 258 G CA 0.786 45.468 45.100 -0.695 0.000 0.777 258 G HN 0.309 nan 8.290 nan 0.000 0.539 259 S N 0.438 116.033 115.700 -0.175 0.000 2.368 259 S HA -0.018 4.448 4.470 -0.007 0.000 0.225 259 S C 2.305 176.823 174.600 -0.137 0.000 1.030 259 S CA 0.773 58.891 58.200 -0.136 0.000 0.999 259 S CB -0.238 62.883 63.200 -0.133 0.000 0.844 259 S HN 0.312 nan 8.310 nan 0.000 0.459 260 L N 0.969 122.115 121.223 -0.128 0.000 2.083 260 L HA -0.129 4.206 4.340 -0.007 0.000 0.209 260 L C 2.742 179.539 176.870 -0.122 0.000 1.083 260 L CA 1.159 55.914 54.840 -0.141 0.000 0.752 260 L CB -0.647 41.329 42.059 -0.139 0.000 0.899 260 L HN 0.320 nan 8.230 nan 0.000 0.433 261 A N 0.176 122.958 122.820 -0.063 0.000 1.898 261 A HA -0.193 4.122 4.320 -0.007 0.000 0.216 261 A C 2.040 179.607 177.584 -0.029 0.000 1.181 261 A CA 1.756 53.795 52.037 0.003 0.000 0.620 261 A CB -0.498 18.542 19.000 0.067 0.000 0.819 261 A HN 0.411 nan 8.150 nan 0.000 0.442 262 N N 0.284 118.952 118.700 -0.053 0.000 2.120 262 N HA -0.104 4.632 4.740 -0.007 0.000 0.188 262 N C 1.595 177.072 175.510 -0.054 0.000 1.024 262 N CA 1.554 54.579 53.050 -0.041 0.000 0.852 262 N CB -0.501 37.954 38.487 -0.053 0.000 1.003 262 N HN 0.564 nan 8.380 nan 0.000 0.424 263 I N 1.029 121.552 120.570 -0.078 0.000 2.163 263 I HA -0.261 3.904 4.170 -0.007 0.000 0.243 263 I C 2.256 178.349 176.117 -0.039 0.000 1.085 263 I CA 1.175 62.440 61.300 -0.059 0.000 1.347 263 I CB -0.305 37.628 38.000 -0.113 0.000 1.044 263 I HN 0.078 nan 8.210 nan 0.000 0.408 264 A N 0.654 123.420 122.820 -0.091 0.000 1.933 264 A HA -0.201 4.114 4.320 -0.007 0.000 0.218 264 A C 2.393 179.836 177.584 -0.235 0.000 1.175 264 A CA 1.584 53.536 52.037 -0.142 0.000 0.628 264 A CB -0.511 18.385 19.000 -0.173 0.000 0.814 264 A HN 0.344 nan 8.150 nan 0.000 0.444 265 R N -1.034 119.359 120.500 -0.178 0.000 2.093 265 R HA -0.016 4.320 4.340 -0.007 0.000 0.224 265 R C 2.317 178.575 176.300 -0.069 0.000 1.101 265 R CA 1.314 57.296 56.100 -0.196 0.000 0.979 265 R CB -0.188 30.134 30.300 0.036 0.000 0.877 265 R HN 0.653 nan 8.270 nan 0.000 0.441 266 Q N -0.276 119.502 119.800 -0.037 0.000 2.269 266 Q HA 0.065 4.401 4.340 -0.007 0.000 0.201 266 Q C 0.176 176.159 176.000 -0.028 0.000 0.946 266 Q CA 0.706 56.503 55.803 -0.009 0.000 0.877 266 Q CB 0.622 29.351 28.738 -0.016 0.000 0.963 266 Q HN -0.043 nan 8.270 nan 0.000 0.472 267 R N 0.326 120.795 120.500 -0.052 0.000 2.644 267 R HA 0.202 4.537 4.340 -0.007 0.000 0.271 267 R C -2.383 173.818 176.300 -0.165 0.000 1.687 267 R CA -1.605 54.439 56.100 -0.094 0.000 1.655 267 R CB 0.839 31.147 30.300 0.012 0.000 1.285 267 R HN 0.042 nan 8.270 nan 0.000 0.643 268 P HA -0.055 nan 4.420 nan 0.000 0.234 268 P C 0.864 178.071 177.300 -0.155 0.000 1.167 268 P CA 0.644 63.638 63.100 -0.177 0.000 0.763 268 P CB 0.131 31.749 31.700 -0.137 0.000 0.835 269 M N -2.928 116.506 119.600 -0.278 0.000 2.435 269 M HA -0.050 4.425 4.480 -0.007 0.000 0.262 269 M C 0.844 176.936 176.300 -0.346 0.000 1.065 269 M CA 1.696 56.794 55.300 -0.337 0.000 1.076 269 M CB -1.356 30.933 32.600 -0.518 0.000 1.403 269 M HN -0.191 nan 8.290 nan 0.000 0.454 270 F N -0.797 119.075 119.950 -0.130 0.000 2.693 270 F HA 0.291 4.814 4.527 -0.007 0.000 0.303 270 F C 1.867 177.524 175.800 -0.237 0.000 1.097 270 F CA -0.379 57.518 58.000 -0.171 0.000 1.330 270 F CB -0.663 38.224 39.000 -0.188 0.000 1.067 270 F HN 0.119 nan 8.300 nan 0.000 0.565 271 M N 0.030 119.557 119.600 -0.121 0.000 2.082 271 M HA -0.242 4.234 4.480 -0.007 0.000 0.258 271 M C 2.519 178.484 176.300 -0.557 0.000 1.069 271 M CA 1.801 56.913 55.300 -0.312 0.000 1.102 271 M CB -0.806 31.637 32.600 -0.261 0.000 1.336 271 M HN 0.049 nan 8.290 nan 0.000 0.404 272 S N -0.694 114.650 115.700 -0.593 0.000 2.356 272 S HA -0.182 4.284 4.470 -0.007 0.000 0.223 272 S C 1.734 176.150 174.600 -0.307 0.000 1.032 272 S CA 1.837 59.678 58.200 -0.598 0.000 1.005 272 S CB -0.287 62.798 63.200 -0.191 0.000 0.867 272 S HN 0.630 nan 8.310 nan 0.000 0.449 273 E N 0.340 120.435 120.200 -0.176 0.000 2.077 273 E HA -0.072 4.273 4.350 -0.007 0.000 0.193 273 E C 2.102 178.563 176.600 -0.231 0.000 0.989 273 E CA 1.245 57.561 56.400 -0.140 0.000 0.800 273 E CB -0.317 29.332 29.700 -0.085 0.000 0.746 273 E HN 0.344 nan 8.360 nan 0.000 0.452 274 V N 0.979 120.707 119.914 -0.311 0.000 2.307 274 V HA -0.227 3.888 4.120 -0.007 0.000 0.245 274 V C 2.078 177.794 176.094 -0.629 0.000 1.045 274 V CA 1.228 63.233 62.300 -0.491 0.000 1.024 274 V CB -0.394 31.139 31.823 -0.485 0.000 0.651 274 V HN 0.278 nan 8.190 nan 0.000 0.449 275 I N 0.124 120.414 120.570 -0.467 0.000 2.208 275 I HA -0.268 3.897 4.170 -0.007 0.000 0.245 275 I C 2.554 178.580 176.117 -0.153 0.000 1.097 275 I CA 1.797 62.920 61.300 -0.294 0.000 1.363 275 I CB -1.355 36.489 38.000 -0.259 0.000 1.051 275 I HN 0.394 nan 8.210 nan 0.000 0.413 276 Q N 1.316 121.022 119.800 -0.157 0.000 2.096 276 Q HA -0.129 4.206 4.340 -0.007 0.000 0.204 276 Q C 2.259 178.235 176.000 -0.039 0.000 0.982 276 Q CA 2.347 58.110 55.803 -0.067 0.000 0.850 276 Q CB -0.381 28.320 28.738 -0.060 0.000 0.901 276 Q HN 0.479 nan 8.270 nan 0.000 0.422 277 A N -0.704 122.057 122.820 -0.098 0.000 1.902 277 A HA -0.176 4.139 4.320 -0.007 0.000 0.217 277 A C 1.824 179.475 177.584 0.112 0.000 1.181 277 A CA 1.541 53.557 52.037 -0.034 0.000 0.623 277 A CB -0.971 17.968 19.000 -0.101 0.000 0.818 277 A HN 0.507 nan 8.150 nan 0.000 0.443 278 Y N 0.327 120.617 120.300 -0.015 0.000 2.181 278 Y HA -0.135 4.410 4.550 -0.008 0.000 0.288 278 Y C 2.402 178.327 175.900 0.040 0.000 1.146 278 Y CA 0.969 59.074 58.100 0.008 0.000 1.164 278 Y CB -0.998 37.459 38.460 -0.006 0.000 0.982 278 Y HN 0.491 nan 8.280 nan 0.000 0.515 279 E N -0.774 119.540 120.200 0.190 0.000 2.077 279 E HA -0.164 4.182 4.350 -0.007 0.000 0.193 279 E C 2.089 178.765 176.600 0.125 0.000 0.989 279 E CA 1.807 58.297 56.400 0.149 0.000 0.800 279 E CB -0.223 29.536 29.700 0.097 0.000 0.746 279 E HN 0.359 nan 8.360 nan 0.000 0.452 280 T N 1.694 116.303 114.554 0.091 0.000 2.746 280 T HA -0.163 4.182 4.350 -0.007 0.000 0.267 280 T C 1.835 176.575 174.700 0.067 0.000 1.039 280 T CA 0.972 63.109 62.100 0.061 0.000 1.142 280 T CB -0.249 68.642 68.868 0.040 0.000 0.866 280 T HN 0.046 nan 8.240 nan 0.000 0.444 281 L N 0.737 122.020 121.223 0.100 0.000 2.017 281 L HA -0.100 4.235 4.340 -0.007 0.000 0.208 281 L C 2.280 179.211 176.870 0.102 0.000 1.073 281 L CA 1.925 56.819 54.840 0.091 0.000 0.745 281 L CB -0.811 41.313 42.059 0.108 0.000 0.894 281 L HN 0.422 nan 8.230 nan 0.000 0.432 282 H N -0.907 118.181 119.070 0.030 0.000 2.428 282 H HA -0.016 4.535 4.556 -0.008 0.000 0.296 282 H C 1.809 177.146 175.328 0.015 0.000 1.062 282 H CA 0.990 57.048 56.048 0.017 0.000 1.350 282 H CB 0.404 30.177 29.762 0.019 0.000 1.403 282 H HN 0.486 nan 8.280 nan 0.000 0.533 283 A N 0.492 123.267 122.820 -0.074 0.000 2.167 283 A HA 0.007 4.323 4.320 -0.007 0.000 0.214 283 A C 0.559 178.087 177.584 -0.092 0.000 1.151 283 A CA 0.257 52.223 52.037 -0.117 0.000 0.735 283 A CB 0.053 19.035 19.000 -0.029 0.000 0.802 283 A HN 0.359 nan 8.150 nan 0.000 0.467 290 A N 2.377 125.193 122.820 -0.006 0.000 2.524 290 A HA 0.336 4.652 4.320 -0.007 0.000 0.250 290 A C 1.065 178.647 177.584 -0.003 0.000 1.078 290 A CA 0.212 52.246 52.037 -0.004 0.000 0.761 290 A CB 0.074 19.073 19.000 -0.002 0.000 1.012 290 A HN 0.888 nan 8.150 nan 0.000 0.500 291 K N 1.723 122.121 120.400 -0.004 0.000 2.286 291 K HA -0.170 4.146 4.320 -0.007 0.000 0.203 291 K C 2.169 178.769 176.600 -0.000 0.000 1.045 291 K CA 1.619 57.904 56.287 -0.002 0.000 0.935 291 K CB -0.111 32.387 32.500 -0.004 0.000 0.737 291 K HN 0.934 nan 8.250 nan 0.000 0.460 292 S N 0.800 116.499 115.700 -0.000 0.000 2.419 292 S HA -0.149 4.316 4.470 -0.007 0.000 0.233 292 S C 1.730 176.331 174.600 0.001 0.000 1.016 292 S CA 0.836 59.036 58.200 0.000 0.000 0.974 292 S CB -0.041 63.159 63.200 0.000 0.000 0.786 292 S HN 0.219 nan 8.310 nan 0.000 0.492 293 Q N 0.612 120.413 119.800 0.002 0.000 2.403 293 Q HA 0.235 4.571 4.340 -0.007 0.000 0.203 293 Q C 2.132 178.134 176.000 0.003 0.000 0.932 293 Q CA 0.226 56.030 55.803 0.003 0.000 0.945 293 Q CB -0.206 28.534 28.738 0.004 0.000 1.045 293 Q HN 0.542 nan 8.270 nan 0.000 0.511 294 V N 0.402 120.318 119.914 0.004 0.000 2.287 294 V HA -0.272 3.844 4.120 -0.007 0.000 0.248 294 V C 2.178 178.277 176.094 0.007 0.000 1.053 294 V CA 2.004 64.309 62.300 0.009 0.000 1.027 294 V CB -0.567 31.262 31.823 0.011 0.000 0.646 294 V HN 0.299 nan 8.190 nan 0.000 0.447 295 S N -0.111 115.591 115.700 0.003 0.000 2.370 295 S HA -0.207 4.259 4.470 -0.007 0.000 0.226 295 S C 2.231 176.825 174.600 -0.009 0.000 1.033 295 S CA 1.823 60.022 58.200 -0.002 0.000 1.011 295 S CB -0.319 62.879 63.200 -0.004 0.000 0.852 295 S HN 0.614 nan 8.310 nan 0.000 0.457 296 S N 0.913 116.608 115.700 -0.007 0.000 2.355 296 S HA -0.044 4.422 4.470 -0.007 0.000 0.222 296 S C 2.039 176.631 174.600 -0.013 0.000 1.031 296 S CA 1.015 59.208 58.200 -0.011 0.000 0.993 296 S CB -0.361 62.836 63.200 -0.004 0.000 0.859 296 S HN 0.318 nan 8.310 nan 0.000 0.453 297 V N 1.696 121.607 119.914 -0.005 0.000 2.343 297 V HA -0.141 3.975 4.120 -0.007 0.000 0.247 297 V C 2.459 178.542 176.094 -0.019 0.000 1.051 297 V CA 1.795 64.093 62.300 -0.004 0.000 1.036 297 V CB -0.563 31.264 31.823 0.006 0.000 0.654 297 V HN 0.349 nan 8.190 nan 0.000 0.451 298 R N 0.308 120.798 120.500 -0.016 0.000 2.092 298 R HA -0.184 4.152 4.340 -0.007 0.000 0.231 298 R C 2.389 178.652 176.300 -0.062 0.000 1.119 298 R CA 1.809 57.891 56.100 -0.031 0.000 0.970 298 R CB -0.235 30.061 30.300 -0.006 0.000 0.864 298 R HN 0.497 nan 8.270 nan 0.000 0.440 299 K N 0.316 120.684 120.400 -0.054 0.000 2.057 299 K HA -0.193 4.123 4.320 -0.007 0.000 0.207 299 K C 1.958 178.495 176.600 -0.105 0.000 1.049 299 K CA 1.778 58.023 56.287 -0.071 0.000 0.931 299 K CB -0.249 32.218 32.500 -0.055 0.000 0.714 299 K HN 0.211 nan 8.250 nan 0.000 0.440 300 N N 0.728 119.372 118.700 -0.093 0.000 2.120 300 N HA -0.178 4.557 4.740 -0.007 0.000 0.188 300 N C 1.979 177.400 175.510 -0.148 0.000 1.024 300 N CA 1.184 54.158 53.050 -0.126 0.000 0.852 300 N CB -0.050 38.422 38.487 -0.025 0.000 1.003 300 N HN 0.196 nan 8.380 nan 0.000 0.424 301 L N 1.928 123.080 121.223 -0.118 0.000 2.046 301 L HA -0.098 4.238 4.340 -0.007 0.000 0.208 301 L C 2.159 178.892 176.870 -0.229 0.000 1.077 301 L CA 1.699 56.413 54.840 -0.211 0.000 0.747 301 L CB -0.523 41.408 42.059 -0.212 0.000 0.896 301 L HN 0.016 nan 8.230 nan 0.000 0.432 302 K N -0.596 119.701 120.400 -0.171 0.000 2.032 302 K HA -0.168 4.147 4.320 -0.007 0.000 0.209 302 K C 2.091 178.611 176.600 -0.132 0.000 1.048 302 K CA 1.899 58.103 56.287 -0.139 0.000 0.927 302 K CB -0.418 32.017 32.500 -0.110 0.000 0.712 302 K HN 0.330 nan 8.250 nan 0.000 0.441 303 L N 0.322 121.435 121.223 -0.182 0.000 2.042 303 L HA -0.225 4.111 4.340 -0.007 0.000 0.210 303 L C 2.512 179.263 176.870 -0.198 0.000 1.076 303 L CA 1.176 55.887 54.840 -0.216 0.000 0.749 303 L CB -0.549 41.324 42.059 -0.310 0.000 0.893 303 L HN 0.350 nan 8.230 nan 0.000 0.432 304 H N -0.690 118.326 119.070 -0.091 0.000 2.395 304 H HA -0.077 4.475 4.556 -0.007 0.000 0.299 304 H C 2.327 177.658 175.328 0.006 0.000 1.070 304 H CA 1.071 57.090 56.048 -0.049 0.000 1.356 304 H CB -0.019 29.688 29.762 -0.092 0.000 1.401 304 H HN 0.286 nan 8.280 nan 0.000 0.524 305 L N 0.479 121.723 121.223 0.035 0.000 2.093 305 L HA -0.153 4.182 4.340 -0.007 0.000 0.208 305 L C 2.300 179.223 176.870 0.088 0.000 1.085 305 L CA 0.747 55.648 54.840 0.102 0.000 0.755 305 L CB -0.250 41.815 42.059 0.010 0.000 0.904 305 L HN 0.189 nan 8.230 nan 0.000 0.435 306 L N -0.594 120.649 121.223 0.033 0.000 2.042 306 L HA -0.246 4.089 4.340 -0.007 0.000 0.210 306 L C 2.857 179.762 176.870 0.058 0.000 1.076 306 L CA 1.642 56.500 54.840 0.031 0.000 0.749 306 L CB -0.623 41.434 42.059 -0.004 0.000 0.893 306 L HN 0.400 nan 8.230 nan 0.000 0.432 307 S N -0.824 114.919 115.700 0.072 0.000 2.399 307 S HA -0.130 4.335 4.470 -0.007 0.000 0.231 307 S C 1.875 176.549 174.600 0.124 0.000 1.022 307 S CA 1.250 59.508 58.200 0.097 0.000 0.983 307 S CB -0.604 62.667 63.200 0.118 0.000 0.803 307 S HN 0.180 nan 8.310 nan 0.000 0.480 308 V N 1.513 121.509 119.914 0.137 0.000 2.379 308 V HA -0.020 4.096 4.120 -0.007 0.000 0.245 308 V C 2.469 178.641 176.094 0.131 0.000 1.044 308 V CA 1.457 63.831 62.300 0.123 0.000 1.036 308 V CB -0.862 31.036 31.823 0.125 0.000 0.664 308 V HN 0.491 nan 8.190 nan 0.000 0.453 309 L N 0.647 121.940 121.223 0.118 0.000 2.079 309 L HA -0.198 4.137 4.340 -0.007 0.000 0.210 309 L C 2.335 179.271 176.870 0.110 0.000 1.081 309 L CA 2.109 57.014 54.840 0.108 0.000 0.752 309 L CB -0.704 41.403 42.059 0.080 0.000 0.896 309 L HN 0.240 nan 8.230 nan 0.000 0.433 310 K N -1.545 118.917 120.400 0.104 0.000 2.288 310 K HA -0.156 4.159 4.320 -0.007 0.000 0.201 310 K C 0.645 177.304 176.600 0.097 0.000 1.048 310 K CA 0.151 56.487 56.287 0.082 0.000 0.956 310 K CB -0.121 32.417 32.500 0.064 0.000 0.746 310 K HN 0.403 nan 8.250 nan 0.000 0.461 311 H N 1.012 120.108 119.070 0.044 0.000 2.683 311 H HA 0.048 4.600 4.556 -0.007 0.000 0.339 311 H C -1.969 173.387 175.328 0.046 0.000 1.081 311 H CA -1.838 54.234 56.048 0.040 0.000 1.432 311 H CB 1.651 31.438 29.762 0.042 0.000 1.462 311 H HN -0.004 nan 8.280 nan 0.000 0.557 312 P HA -0.101 nan 4.420 nan 0.000 0.222 312 P C 0.961 178.368 177.300 0.179 0.000 1.147 312 P CA 1.220 64.338 63.100 0.031 0.000 0.790 312 P CB -0.005 31.651 31.700 -0.073 0.000 0.780 313 A N 0.726 123.804 122.820 0.430 0.000 2.172 313 A HA -0.097 4.219 4.320 -0.007 0.000 0.216 313 A C 2.289 180.049 177.584 0.293 0.000 1.154 313 A CA 1.544 53.769 52.037 0.313 0.000 0.701 313 A CB -1.339 17.818 19.000 0.262 0.000 0.789 313 A HN 0.376 nan 8.150 nan 0.000 0.465 314 S N -0.197 115.672 115.700 0.281 0.000 2.515 314 S HA -0.016 4.449 4.470 -0.007 0.000 0.231 314 S C 1.733 176.467 174.600 0.224 0.000 0.987 314 S CA 0.787 59.157 58.200 0.284 0.000 0.936 314 S CB -0.596 62.725 63.200 0.202 0.000 0.766 314 S HN 0.480 nan 8.310 nan 0.000 0.528 315 L N 1.184 122.481 121.223 0.123 0.000 2.012 315 L HA -0.151 4.184 4.340 -0.007 0.000 0.210 315 L C 2.895 179.734 176.870 -0.052 0.000 1.073 315 L CA 2.022 56.884 54.840 0.036 0.000 0.748 315 L CB -0.892 41.175 42.059 0.013 0.000 0.891 315 L HN 0.460 nan 8.230 nan 0.000 0.431 316 E N -0.447 119.642 120.200 -0.186 0.000 2.171 316 E HA -0.219 4.127 4.350 -0.007 0.000 0.197 316 E C 1.232 177.491 176.600 -0.568 0.000 0.997 316 E CA 1.399 57.495 56.400 -0.506 0.000 0.810 316 E CB -0.003 29.121 29.700 -0.961 0.000 0.738 316 E HN 0.463 nan 8.360 nan 0.000 0.467 317 F N -0.323 119.640 119.950 0.023 0.000 2.668 317 F HA 0.200 4.723 4.527 -0.007 0.000 0.301 317 F C 1.880 177.697 175.800 0.028 0.000 1.106 317 F CA -0.351 57.663 58.000 0.023 0.000 1.289 317 F CB 0.221 39.233 39.000 0.020 0.000 1.006 317 F HN -0.112 nan 8.300 nan 0.000 0.535 318 Q N 1.225 121.100 119.800 0.125 0.000 2.061 318 Q HA -0.210 4.125 4.340 -0.007 0.000 0.204 318 Q C 2.473 178.523 176.000 0.084 0.000 0.984 318 Q CA 1.893 57.755 55.803 0.099 0.000 0.846 318 Q CB -0.036 28.736 28.738 0.056 0.000 0.902 318 Q HN 0.490 nan 8.270 nan 0.000 0.421 319 A N 0.601 123.461 122.820 0.066 0.000 1.883 319 A HA -0.295 4.020 4.320 -0.007 0.000 0.217 319 A C 1.968 179.597 177.584 0.075 0.000 1.186 319 A CA 1.826 53.898 52.037 0.057 0.000 0.624 319 A CB -0.842 18.183 19.000 0.042 0.000 0.822 319 A HN 0.558 nan 8.150 nan 0.000 0.444 320 Q N -0.584 119.279 119.800 0.106 0.000 2.061 320 Q HA -0.178 4.157 4.340 -0.007 0.000 0.204 320 Q C 2.012 178.074 176.000 0.103 0.000 0.984 320 Q CA 1.942 57.815 55.803 0.116 0.000 0.846 320 Q CB -0.248 28.593 28.738 0.170 0.000 0.902 320 Q HN 0.744 nan 8.270 nan 0.000 0.421 321 I N -0.255 120.385 120.570 0.116 0.000 2.252 321 I HA -0.242 3.923 4.170 -0.007 0.000 0.245 321 I C 2.269 178.426 176.117 0.066 0.000 1.102 321 I CA 1.191 62.549 61.300 0.097 0.000 1.385 321 I CB -0.296 37.772 38.000 0.113 0.000 1.064 321 I HN 0.208 nan 8.210 nan 0.000 0.414 322 T N 0.030 114.621 114.554 0.062 0.000 2.708 322 T HA -0.173 4.172 4.350 -0.007 0.000 0.266 322 T C 1.929 176.648 174.700 0.032 0.000 1.037 322 T CA 2.102 64.227 62.100 0.041 0.000 1.146 322 T CB -0.308 68.584 68.868 0.040 0.000 0.865 322 T HN 0.355 nan 8.240 nan 0.000 0.435 323 T N 2.174 116.752 114.554 0.042 0.000 2.746 323 T HA 0.074 4.420 4.350 -0.007 0.000 0.267 323 T C 1.918 176.637 174.700 0.031 0.000 1.039 323 T CA 0.659 62.783 62.100 0.039 0.000 1.142 323 T CB -0.361 68.537 68.868 0.050 0.000 0.866 323 T HN 0.193 nan 8.240 nan 0.000 0.444 324 L N 0.390 121.632 121.223 0.032 0.000 2.027 324 L HA -0.019 4.317 4.340 -0.007 0.000 0.206 324 L C 2.370 179.198 176.870 -0.069 0.000 1.074 324 L CA 1.280 56.120 54.840 -0.001 0.000 0.745 324 L CB -0.325 41.750 42.059 0.027 0.000 0.898 324 L HN 0.294 nan 8.230 nan 0.000 0.433 325 L N -1.188 120.012 121.223 -0.037 0.000 2.042 325 L HA -0.253 4.083 4.340 -0.007 0.000 0.210 325 L C 2.451 179.291 176.870 -0.051 0.000 1.076 325 L CA 0.987 55.795 54.840 -0.053 0.000 0.749 325 L CB -0.501 41.546 42.059 -0.020 0.000 0.893 325 L HN 0.103 nan 8.230 nan 0.000 0.432 326 V N -0.455 119.445 119.914 -0.022 0.000 2.295 326 V HA -0.299 3.817 4.120 -0.007 0.000 0.246 326 V C 1.969 178.056 176.094 -0.012 0.000 1.049 326 V CA 1.932 64.226 62.300 -0.011 0.000 1.024 326 V CB -0.493 31.334 31.823 0.007 0.000 0.648 326 V HN 0.427 nan 8.190 nan 0.000 0.447 327 D N -0.162 120.231 120.400 -0.011 0.000 2.264 327 D HA -0.041 4.595 4.640 -0.007 0.000 0.208 327 D C 1.813 178.091 176.300 -0.037 0.000 0.966 327 D CA 0.853 54.874 54.000 0.034 0.000 0.864 327 D CB -0.070 40.808 40.800 0.130 0.000 0.933 327 D HN 0.360 nan 8.370 nan 0.000 0.499 328 L N -0.708 120.396 121.223 -0.198 0.000 2.599 328 L HA 0.167 4.503 4.340 -0.007 0.000 0.230 328 L C 1.278 178.097 176.870 -0.085 0.000 1.141 328 L CA 0.279 54.982 54.840 -0.229 0.000 0.877 328 L CB -0.022 41.861 42.059 -0.292 0.000 1.009 328 L HN 0.073 nan 8.230 nan 0.000 0.447 329 G N 0.309 109.082 108.800 -0.045 0.000 2.149 329 G HA2 -0.241 3.714 3.960 -0.007 0.000 0.235 329 G HA3 -0.241 3.714 3.960 -0.007 0.000 0.235 329 G C 0.179 175.062 174.900 -0.028 0.000 1.018 329 G CA 0.169 45.255 45.100 -0.022 0.000 0.728 329 G HN 0.254 nan 8.290 nan 0.000 0.508 330 T N 2.264 116.797 114.554 -0.036 0.000 2.794 330 T HA 0.492 4.837 4.350 -0.007 0.000 0.296 330 T C -1.826 172.864 174.700 -0.018 0.000 0.949 330 T CA -0.681 61.400 62.100 -0.031 0.000 1.101 330 T CB 1.693 70.539 68.868 -0.036 0.000 0.905 330 T HN 0.167 nan 8.240 nan 0.000 0.516 331 P HA 0.130 nan 4.420 nan 0.000 0.269 331 P C 1.098 178.394 177.300 -0.006 0.000 1.209 331 P CA -0.351 62.744 63.100 -0.009 0.000 0.776 331 P CB 0.598 32.292 31.700 -0.009 0.000 0.876 332 Q N 1.873 121.672 119.800 -0.002 0.000 2.112 332 Q HA -0.219 4.116 4.340 -0.007 0.000 0.206 332 Q C 2.004 178.004 176.000 0.000 0.000 0.987 332 Q CA 2.305 58.109 55.803 0.000 0.000 0.858 332 Q CB -0.879 27.860 28.738 0.002 0.000 0.905 332 Q HN 0.609 nan 8.270 nan 0.000 0.420 333 A N 0.897 123.717 122.820 -0.001 0.000 1.883 333 A HA -0.251 4.065 4.320 -0.007 0.000 0.217 333 A C 2.019 179.601 177.584 -0.002 0.000 1.186 333 A CA 1.849 53.885 52.037 -0.001 0.000 0.624 333 A CB -0.607 18.391 19.000 -0.003 0.000 0.822 333 A HN 0.464 nan 8.150 nan 0.000 0.444 334 E N -0.390 119.807 120.200 -0.005 0.000 2.106 334 E HA -0.145 4.201 4.350 -0.007 0.000 0.192 334 E C 1.883 178.481 176.600 -0.003 0.000 0.984 334 E CA 1.119 57.515 56.400 -0.007 0.000 0.806 334 E CB -0.209 29.483 29.700 -0.013 0.000 0.750 334 E HN 0.701 nan 8.360 nan 0.000 0.458 335 I N 0.760 121.330 120.570 -0.001 0.000 2.179 335 I HA -0.269 3.896 4.170 -0.007 0.000 0.242 335 I C 2.586 178.709 176.117 0.010 0.000 1.088 335 I CA 1.034 62.337 61.300 0.006 0.000 1.357 335 I CB -0.432 37.572 38.000 0.007 0.000 1.051 335 I HN 0.155 nan 8.210 nan 0.000 0.409 336 A N 1.047 123.872 122.820 0.008 0.000 1.908 336 A HA -0.215 4.101 4.320 -0.007 0.000 0.218 336 A C 2.375 179.964 177.584 0.008 0.000 1.181 336 A CA 1.577 53.620 52.037 0.009 0.000 0.627 336 A CB -0.627 18.377 19.000 0.006 0.000 0.818 336 A HN 0.350 nan 8.150 nan 0.000 0.445 337 R N -0.301 120.203 120.500 0.005 0.000 2.152 337 R HA -0.022 4.314 4.340 -0.007 0.000 0.232 337 R C 0.615 176.920 176.300 0.008 0.000 1.117 337 R CA 1.184 57.287 56.100 0.004 0.000 0.981 337 R CB -0.196 30.105 30.300 0.001 0.000 0.870 337 R HN 0.482 nan 8.270 nan 0.000 0.451 338 N N -0.124 118.583 118.700 0.012 0.000 2.251 338 N HA 0.087 4.823 4.740 -0.007 0.000 0.217 338 N C -0.191 175.336 175.510 0.029 0.000 1.124 338 N CA 0.093 53.154 53.050 0.019 0.000 0.843 338 N CB 0.507 39.005 38.487 0.018 0.000 1.024 338 N HN 0.072 nan 8.380 nan 0.000 0.501 339 M N 1.283 120.897 119.600 0.024 0.000 2.240 339 M HA 0.262 4.737 4.480 -0.007 0.000 0.333 339 M C -1.843 174.472 176.300 0.025 0.000 1.110 339 M CA -1.367 53.950 55.300 0.029 0.000 1.173 339 M CB -0.304 32.309 32.600 0.022 0.000 1.458 339 M HN -0.131 nan 8.290 nan 0.000 0.458 340 P HA 0.000 nan 4.420 nan 0.000 0.216 340 P CA 0.000 63.108 63.100 0.013 0.000 0.800 340 P CB 0.000 31.711 31.700 0.018 0.000 0.726