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 1bd4_1_D DATA FIRST_RESID 21 DATA SEQUENCE QEESILQDII TRFPNVVLMK QTAQLRAMMT IIRDKETPKE EFVFYADRLI DATA SEQUENCE RLLIEEALNE LPFQKKEVTT PLDVSYHGVS FYSKICGVSI VRAGESMESG DATA SEQUENCE LRAVCRGVRI GKILIQRDET TAEPKLIYEK LPADIRERWV MLLDPMCATA DATA SEQUENCE GSVCKAIEVL LRLGVKEERI IFVNILAAPQ GIERVFKEYP KVRMVTAAVD DATA SEQUENCE ICLNSRYYIV PGIGDFGDRY FGTM 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.015 176.000 0.026 0.000 1.003 21 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 21 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 22 E N 0.546 120.760 120.200 0.024 0.000 2.015 22 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 22 E C 1.326 177.942 176.600 0.027 0.000 0.991 22 E CA 1.508 57.924 56.400 0.026 0.000 0.802 22 E CB 0.089 29.803 29.700 0.022 0.000 0.759 22 E HN 0.331 nan 8.360 nan 0.000 0.447 23 E N 0.943 121.157 120.200 0.022 0.000 2.049 23 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 23 E C 1.943 178.557 176.600 0.024 0.000 1.007 23 E CA 2.651 59.064 56.400 0.021 0.000 0.809 23 E CB -0.513 29.197 29.700 0.017 0.000 0.749 23 E HN 0.205 nan 8.360 nan 0.000 0.450 24 S N -0.034 115.680 115.700 0.023 0.000 2.374 24 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 24 S C 2.219 176.839 174.600 0.033 0.000 1.037 24 S CA 1.413 59.628 58.200 0.024 0.000 1.024 24 S CB -0.589 62.624 63.200 0.022 0.000 0.861 24 S HN 0.302 nan 8.310 nan 0.000 0.456 25 I N 0.858 121.451 120.570 0.038 0.000 2.202 25 I HA -0.102 4.068 4.170 -0.000 0.000 0.242 25 I C 2.189 178.342 176.117 0.061 0.000 1.091 25 I CA 0.755 62.086 61.300 0.052 0.000 1.368 25 I CB -0.290 37.742 38.000 0.052 0.000 1.058 25 I HN 0.186 nan 8.210 nan 0.000 0.410 26 L N 0.030 121.283 121.223 0.050 0.000 1.971 26 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 26 L C 2.560 179.464 176.870 0.057 0.000 1.072 26 L CA 1.874 56.746 54.840 0.053 0.000 0.758 26 L CB -1.661 40.421 42.059 0.038 0.000 0.889 26 L HN 0.314 nan 8.230 nan 0.000 0.433 27 Q N -0.056 119.768 119.800 0.040 0.000 2.062 27 Q HA -0.261 4.079 4.340 -0.000 0.000 0.209 27 Q C 2.049 178.068 176.000 0.033 0.000 0.996 27 Q CA 2.302 58.124 55.803 0.031 0.000 0.859 27 Q CB -0.632 28.117 28.738 0.019 0.000 0.920 27 Q HN 0.531 nan 8.270 nan 0.000 0.415 28 D N -0.873 119.550 120.400 0.037 0.000 2.133 28 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 28 D C 1.745 178.079 176.300 0.056 0.000 0.997 28 D CA 1.543 55.562 54.000 0.031 0.000 0.840 28 D CB 0.058 40.884 40.800 0.044 0.000 0.947 28 D HN 0.331 nan 8.370 nan 0.000 0.452 29 I N 1.046 121.704 120.570 0.146 0.000 2.179 29 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 29 I C 2.787 179.053 176.117 0.250 0.000 1.088 29 I CA 0.603 62.096 61.300 0.322 0.000 1.357 29 I CB -1.184 36.971 38.000 0.258 0.000 1.051 29 I HN 0.095 nan 8.210 nan 0.000 0.409 30 I N 0.658 121.304 120.570 0.127 0.000 2.091 30 I HA -0.395 3.775 4.170 -0.000 0.000 0.239 30 I C 2.838 178.962 176.117 0.011 0.000 1.061 30 I CA 2.390 63.732 61.300 0.070 0.000 1.317 30 I CB -0.353 37.672 38.000 0.042 0.000 1.031 30 I HN 0.327 nan 8.210 nan 0.000 0.401 31 T N -0.379 114.163 114.554 -0.020 0.000 2.777 31 T HA -0.248 4.101 4.350 -0.000 0.000 0.266 31 T C 2.112 176.719 174.700 -0.154 0.000 1.040 31 T CA 1.666 63.726 62.100 -0.066 0.000 1.141 31 T CB -0.161 68.676 68.868 -0.053 0.000 0.868 31 T HN 0.143 nan 8.240 nan 0.000 0.444 32 R N 0.265 120.618 120.500 -0.245 0.000 2.096 32 R HA 0.102 4.442 4.340 -0.000 0.000 0.235 32 R C -0.317 175.461 176.300 -0.871 0.000 1.127 32 R CA 1.168 56.903 56.100 -0.609 0.000 0.968 32 R CB -0.583 29.191 30.300 -0.876 0.000 0.861 32 R HN 0.519 nan 8.270 nan 0.000 0.440 33 F N 0.786 120.670 119.950 -0.111 0.000 2.430 33 F HA 0.409 4.936 4.527 -0.000 0.000 0.362 33 F C -1.573 174.074 175.800 -0.255 0.000 1.103 33 F CA -2.811 55.033 58.000 -0.259 0.000 1.045 33 F CB 1.978 40.742 39.000 -0.392 0.000 1.276 33 F HN -0.056 nan 8.300 nan 0.000 0.444 34 P HA -0.143 nan 4.420 nan 0.000 0.220 34 P C 0.658 177.915 177.300 -0.072 0.000 1.148 34 P CA 1.295 64.350 63.100 -0.075 0.000 0.803 34 P CB 0.377 32.037 31.700 -0.067 0.000 0.782 35 N N -0.162 118.433 118.700 -0.175 0.000 2.461 35 N HA 0.014 4.754 4.740 -0.000 0.000 0.188 35 N C 0.437 175.940 175.510 -0.011 0.000 1.134 35 N CA 0.178 53.163 53.050 -0.107 0.000 0.878 35 N CB 0.182 38.604 38.487 -0.108 0.000 0.972 35 N HN 0.161 nan 8.380 nan 0.000 0.456 36 V N 0.216 120.111 119.914 -0.032 0.000 2.394 36 V HA 0.463 4.583 4.120 -0.000 0.000 0.282 36 V C -0.027 176.118 176.094 0.084 0.000 1.031 36 V CA -0.855 61.515 62.300 0.117 0.000 0.881 36 V CB 1.595 33.519 31.823 0.168 0.000 0.982 36 V HN -0.083 nan 8.190 nan 0.000 0.451 37 V N 7.278 127.240 119.914 0.081 0.000 2.394 37 V HA 0.695 4.815 4.120 -0.000 0.000 0.282 37 V C -0.641 175.472 176.094 0.032 0.000 1.031 37 V CA -0.631 61.700 62.300 0.052 0.000 0.881 37 V CB 1.363 33.215 31.823 0.048 0.000 0.982 37 V HN 1.061 nan 8.190 nan 0.000 0.451 38 L N 6.993 128.233 121.223 0.028 0.000 2.272 38 L HA 0.586 4.926 4.340 -0.000 0.000 0.289 38 L C 0.065 176.938 176.870 0.005 0.000 1.032 38 L CA -0.449 54.400 54.840 0.015 0.000 0.810 38 L CB 1.360 43.435 42.059 0.026 0.000 1.205 38 L HN 0.994 nan 8.230 nan 0.000 0.422 39 M N 5.254 124.849 119.600 -0.009 0.000 2.250 39 M HA 0.099 4.579 4.480 -0.000 0.000 0.337 39 M C 0.242 176.539 176.300 -0.005 0.000 1.161 39 M CA 0.195 55.488 55.300 -0.012 0.000 1.088 39 M CB 0.253 32.837 32.600 -0.026 0.000 1.639 39 M HN 0.642 nan 8.290 nan 0.000 0.447 40 K N 4.877 125.275 120.400 -0.003 0.000 2.440 40 K HA -0.083 4.237 4.320 -0.000 0.000 0.275 40 K C -0.740 175.860 176.600 -0.000 0.000 1.082 40 K CA 0.167 56.455 56.287 0.001 0.000 1.135 40 K CB -0.080 32.420 32.500 -0.001 0.000 0.864 40 K HN 0.576 nan 8.250 nan 0.000 0.479 41 Q N 3.156 122.958 119.800 0.003 0.000 3.254 41 Q HA 0.003 4.343 4.340 -0.000 0.000 0.315 41 Q C 0.100 176.102 176.000 0.003 0.000 1.405 41 Q CA 0.091 55.896 55.803 0.003 0.000 0.966 41 Q CB -0.199 28.542 28.738 0.005 0.000 1.706 41 Q HN 0.781 nan 8.270 nan 0.000 0.525 42 T N -3.312 111.243 114.554 0.002 0.000 2.860 42 T HA 0.331 4.681 4.350 -0.000 0.000 0.299 42 T C 1.414 176.116 174.700 0.004 0.000 1.045 42 T CA 0.010 62.112 62.100 0.003 0.000 1.071 42 T CB 1.320 70.191 68.868 0.003 0.000 0.985 42 T HN 0.333 nan 8.240 nan 0.000 0.537 43 A N 0.968 123.791 122.820 0.005 0.000 2.019 43 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 43 A C 2.481 180.069 177.584 0.006 0.000 1.164 43 A CA 0.968 53.008 52.037 0.005 0.000 0.644 43 A CB -0.751 18.253 19.000 0.006 0.000 0.805 43 A HN 0.818 nan 8.150 nan 0.000 0.449 44 Q N -0.863 118.944 119.800 0.011 0.000 2.016 44 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 44 Q C 2.161 178.169 176.000 0.014 0.000 0.978 44 Q CA 1.473 57.287 55.803 0.019 0.000 0.833 44 Q CB -0.730 28.023 28.738 0.025 0.000 0.895 44 Q HN 0.603 nan 8.270 nan 0.000 0.427 45 L N 1.193 122.420 121.223 0.007 0.000 2.051 45 L HA -0.239 4.101 4.340 -0.000 0.000 0.214 45 L C 2.466 179.332 176.870 -0.006 0.000 1.076 45 L CA 2.095 56.935 54.840 -0.001 0.000 0.758 45 L CB -0.494 41.562 42.059 -0.005 0.000 0.890 45 L HN 0.087 nan 8.230 nan 0.000 0.433 46 R N -0.564 119.932 120.500 -0.006 0.000 2.075 46 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 46 R C 2.251 178.536 176.300 -0.025 0.000 1.126 46 R CA 1.438 57.531 56.100 -0.011 0.000 0.963 46 R CB -0.588 29.708 30.300 -0.006 0.000 0.858 46 R HN 0.519 nan 8.270 nan 0.000 0.435 47 A N 0.656 123.461 122.820 -0.025 0.000 1.892 47 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 47 A C 2.241 179.763 177.584 -0.103 0.000 1.188 47 A CA 1.996 54.002 52.037 -0.051 0.000 0.631 47 A CB -0.610 18.376 19.000 -0.024 0.000 0.822 47 A HN 0.418 nan 8.150 nan 0.000 0.447 48 M N -2.269 117.295 119.600 -0.060 0.000 2.082 48 M HA -0.222 4.258 4.480 -0.000 0.000 0.258 48 M C 2.433 178.674 176.300 -0.097 0.000 1.071 48 M CA 2.349 57.609 55.300 -0.068 0.000 1.103 48 M CB -0.361 32.262 32.600 0.038 0.000 1.307 48 M HN 0.444 nan 8.290 nan 0.000 0.409 49 M N -0.076 119.494 119.600 -0.050 0.000 2.144 49 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 49 M C 2.377 178.655 176.300 -0.036 0.000 1.067 49 M CA 2.269 57.550 55.300 -0.031 0.000 1.095 49 M CB -0.554 32.040 32.600 -0.011 0.000 1.365 49 M HN 0.501 nan 8.290 nan 0.000 0.406 50 T N -0.803 113.717 114.554 -0.056 0.000 2.788 50 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 50 T C 1.683 176.341 174.700 -0.070 0.000 1.044 50 T CA 1.654 63.724 62.100 -0.050 0.000 1.139 50 T CB -0.668 68.174 68.868 -0.043 0.000 0.867 50 T HN 0.527 nan 8.240 nan 0.000 0.454 51 I N 1.243 121.719 120.570 -0.156 0.000 2.233 51 I HA 0.079 4.249 4.170 -0.000 0.000 0.243 51 I C 2.310 178.389 176.117 -0.064 0.000 1.093 51 I CA 1.619 62.808 61.300 -0.186 0.000 1.380 51 I CB -0.645 37.069 38.000 -0.477 0.000 1.067 51 I HN 0.451 nan 8.210 nan 0.000 0.413 52 I N 0.263 120.784 120.570 -0.083 0.000 2.567 52 I HA -0.187 3.983 4.170 -0.000 0.000 0.257 52 I C 2.267 178.496 176.117 0.186 0.000 1.184 52 I CA 1.263 62.550 61.300 -0.022 0.000 1.451 52 I CB -0.337 37.504 38.000 -0.266 0.000 1.089 52 I HN 0.242 nan 8.210 nan 0.000 0.441 53 R N 0.715 121.279 120.500 0.107 0.000 2.161 53 R HA 0.007 4.347 4.340 -0.000 0.000 0.213 53 R C 0.453 176.812 176.300 0.099 0.000 1.055 53 R CA 0.241 56.415 56.100 0.123 0.000 0.996 53 R CB -0.363 29.981 30.300 0.074 0.000 0.901 53 R HN 0.356 nan 8.270 nan 0.000 0.456 54 D N 1.886 122.329 120.400 0.070 0.000 2.451 54 D HA -0.070 4.570 4.640 -0.000 0.000 0.254 54 D C 0.761 177.097 176.300 0.060 0.000 1.204 54 D CA 0.563 54.592 54.000 0.048 0.000 0.896 54 D CB 0.844 41.657 40.800 0.022 0.000 1.136 54 D HN -0.085 nan 8.370 nan 0.000 0.499 55 K N 2.677 123.095 120.400 0.032 0.000 2.089 55 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 55 K C 1.147 177.750 176.600 0.005 0.000 1.048 55 K CA 1.390 57.682 56.287 0.008 0.000 0.926 55 K CB 0.102 32.599 32.500 -0.004 0.000 0.714 55 K HN 0.454 nan 8.250 nan 0.000 0.448 56 E N 0.013 120.220 120.200 0.012 0.000 2.526 56 E HA -0.019 4.331 4.350 -0.000 0.000 0.198 56 E C -0.577 176.037 176.600 0.024 0.000 1.091 56 E CA 0.250 56.656 56.400 0.010 0.000 0.880 56 E CB 0.341 30.045 29.700 0.006 0.000 0.873 56 E HN 0.107 nan 8.360 nan 0.000 0.527 57 T N 2.657 117.240 114.554 0.048 0.000 2.794 57 T HA 0.214 4.564 4.350 -0.000 0.000 0.296 57 T C -2.284 172.459 174.700 0.073 0.000 0.949 57 T CA -1.541 60.608 62.100 0.081 0.000 1.101 57 T CB 1.067 70.023 68.868 0.147 0.000 0.905 57 T HN -0.035 nan 8.240 nan 0.000 0.516 58 P HA 0.132 nan 4.420 nan 0.000 0.269 58 P C 0.908 178.249 177.300 0.068 0.000 1.215 58 P CA -0.523 62.603 63.100 0.043 0.000 0.780 58 P CB 0.678 32.402 31.700 0.041 0.000 0.898 59 K N 2.583 122.993 120.400 0.017 0.000 2.097 59 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 59 K C 1.182 177.812 176.600 0.049 0.000 1.049 59 K CA 1.441 57.731 56.287 0.005 0.000 0.933 59 K CB -0.326 32.136 32.500 -0.062 0.000 0.717 59 K HN 0.373 nan 8.250 nan 0.000 0.442 60 E N 1.547 121.768 120.200 0.035 0.000 2.077 60 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 60 E C 1.802 178.466 176.600 0.107 0.000 0.989 60 E CA 1.095 57.516 56.400 0.036 0.000 0.800 60 E CB -0.324 29.379 29.700 0.006 0.000 0.746 60 E HN 0.448 nan 8.360 nan 0.000 0.452 61 E N 0.675 120.965 120.200 0.150 0.000 2.028 61 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 61 E C 1.968 178.793 176.600 0.376 0.000 0.988 61 E CA 0.605 57.168 56.400 0.271 0.000 0.799 61 E CB -0.658 29.195 29.700 0.255 0.000 0.755 61 E HN 0.289 nan 8.360 nan 0.000 0.447 62 F N 1.754 121.792 119.950 0.146 0.000 2.115 62 F HA -0.262 4.265 4.527 -0.000 0.000 0.300 62 F C 2.396 178.242 175.800 0.077 0.000 1.092 62 F CA 1.854 59.915 58.000 0.102 0.000 1.245 62 F CB -0.245 38.749 39.000 -0.011 0.000 0.995 62 F HN -0.051 nan 8.300 nan 0.000 0.481 63 V N -0.077 119.955 119.914 0.197 0.000 2.548 63 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 63 V C 2.137 178.236 176.094 0.009 0.000 1.055 63 V CA 1.837 64.130 62.300 -0.012 0.000 1.065 63 V CB -0.898 30.703 31.823 -0.369 0.000 0.681 63 V HN 0.415 nan 8.190 nan 0.000 0.462 64 F N 0.898 120.801 119.950 -0.078 0.000 2.051 64 F HA -0.107 4.420 4.527 -0.000 0.000 0.296 64 F C 2.134 177.798 175.800 -0.227 0.000 1.122 64 F CA 2.306 60.197 58.000 -0.181 0.000 1.201 64 F CB -0.730 38.097 39.000 -0.289 0.000 0.978 64 F HN 0.276 nan 8.300 nan 0.000 0.472 65 Y N 0.370 120.631 120.300 -0.066 0.000 2.181 65 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 65 Y C 2.665 178.420 175.900 -0.242 0.000 1.146 65 Y CA 1.429 59.417 58.100 -0.186 0.000 1.164 65 Y CB -1.374 37.055 38.460 -0.052 0.000 0.982 65 Y HN 0.181 nan 8.280 nan 0.000 0.515 66 A N 0.195 122.941 122.820 -0.123 0.000 1.917 66 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 66 A C 1.867 179.436 177.584 -0.026 0.000 1.182 66 A CA 2.267 54.247 52.037 -0.094 0.000 0.633 66 A CB -0.821 18.127 19.000 -0.085 0.000 0.819 66 A HN 0.380 nan 8.150 nan 0.000 0.448 67 D N -1.085 119.286 120.400 -0.049 0.000 2.117 67 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 67 D C 2.174 178.366 176.300 -0.179 0.000 0.987 67 D CA 0.766 54.720 54.000 -0.077 0.000 0.829 67 D CB -0.248 40.491 40.800 -0.101 0.000 0.961 67 D HN 0.139 nan 8.370 nan 0.000 0.460 68 R N 0.716 121.025 120.500 -0.319 0.000 2.080 68 R HA -0.120 4.220 4.340 -0.000 0.000 0.236 68 R C 2.208 178.418 176.300 -0.150 0.000 1.137 68 R CA 0.831 56.741 56.100 -0.316 0.000 0.943 68 R CB -1.126 28.927 30.300 -0.411 0.000 0.846 68 R HN 0.301 nan 8.270 nan 0.000 0.431 69 L N 0.759 121.922 121.223 -0.101 0.000 2.056 69 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 69 L C 2.160 178.986 176.870 -0.073 0.000 1.078 69 L CA 1.600 56.401 54.840 -0.064 0.000 0.749 69 L CB -0.937 41.098 42.059 -0.041 0.000 0.901 69 L HN 0.187 nan 8.230 nan 0.000 0.433 70 I N -0.484 120.040 120.570 -0.075 0.000 2.194 70 I HA -0.291 3.878 4.170 -0.000 0.000 0.246 70 I C 2.771 178.842 176.117 -0.076 0.000 1.093 70 I CA 1.087 62.340 61.300 -0.078 0.000 1.355 70 I CB -0.542 37.416 38.000 -0.068 0.000 1.046 70 I HN 0.329 nan 8.210 nan 0.000 0.413 71 R N 0.864 121.317 120.500 -0.078 0.000 2.080 71 R HA -0.174 4.166 4.340 -0.000 0.000 0.236 71 R C 2.265 178.524 176.300 -0.068 0.000 1.137 71 R CA 1.764 57.821 56.100 -0.073 0.000 0.943 71 R CB -0.791 29.460 30.300 -0.082 0.000 0.846 71 R HN 0.274 nan 8.270 nan 0.000 0.431 72 L N 0.451 121.635 121.223 -0.066 0.000 2.017 72 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 72 L C 2.470 179.305 176.870 -0.058 0.000 1.073 72 L CA 1.041 55.847 54.840 -0.056 0.000 0.745 72 L CB -0.867 41.165 42.059 -0.046 0.000 0.894 72 L HN 0.140 nan 8.230 nan 0.000 0.432 73 L N -0.505 120.678 121.223 -0.066 0.000 2.012 73 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 73 L C 2.358 179.184 176.870 -0.074 0.000 1.073 73 L CA 1.785 56.581 54.840 -0.074 0.000 0.748 73 L CB -0.469 41.534 42.059 -0.094 0.000 0.891 73 L HN 0.155 nan 8.230 nan 0.000 0.431 74 I N -0.697 119.829 120.570 -0.074 0.000 2.226 74 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 74 I C 2.477 178.550 176.117 -0.074 0.000 1.100 74 I CA 1.251 62.508 61.300 -0.071 0.000 1.374 74 I CB -0.914 37.046 38.000 -0.067 0.000 1.057 74 I HN 0.357 nan 8.210 nan 0.000 0.413 75 E N 1.215 121.371 120.200 -0.073 0.000 2.077 75 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 75 E C 1.932 178.488 176.600 -0.074 0.000 0.989 75 E CA 1.377 57.729 56.400 -0.080 0.000 0.800 75 E CB -0.037 29.622 29.700 -0.068 0.000 0.746 75 E HN 0.313 nan 8.360 nan 0.000 0.452 76 E N -0.077 120.090 120.200 -0.056 0.000 2.023 76 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 76 E C 1.879 178.459 176.600 -0.034 0.000 1.003 76 E CA 1.721 58.097 56.400 -0.039 0.000 0.809 76 E CB -0.594 29.085 29.700 -0.035 0.000 0.755 76 E HN 0.278 nan 8.360 nan 0.000 0.449 77 A N 0.233 123.029 122.820 -0.040 0.000 1.978 77 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 77 A C 2.265 179.828 177.584 -0.035 0.000 1.170 77 A CA 1.368 53.391 52.037 -0.024 0.000 0.636 77 A CB -0.749 18.234 19.000 -0.029 0.000 0.810 77 A HN 0.351 nan 8.150 nan 0.000 0.448 78 L N -0.755 120.416 121.223 -0.085 0.000 2.353 78 L HA -0.167 4.173 4.340 -0.000 0.000 0.220 78 L C 1.749 178.517 176.870 -0.171 0.000 1.133 78 L CA 1.089 55.832 54.840 -0.163 0.000 0.798 78 L CB -0.507 41.411 42.059 -0.235 0.000 0.922 78 L HN 0.437 nan 8.230 nan 0.000 0.445 79 N N -0.457 118.203 118.700 -0.068 0.000 2.550 79 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 79 N C 1.085 176.675 175.510 0.132 0.000 1.110 79 N CA 0.386 53.464 53.050 0.046 0.000 0.912 79 N CB 0.185 38.707 38.487 0.058 0.000 0.968 79 N HN 0.246 nan 8.380 nan 0.000 0.448 80 E N 0.041 120.284 120.200 0.070 0.000 2.465 80 E HA 0.056 4.406 4.350 -0.000 0.000 0.191 80 E C 0.060 176.666 176.600 0.011 0.000 1.053 80 E CA 0.135 56.590 56.400 0.091 0.000 0.869 80 E CB 0.421 30.191 29.700 0.117 0.000 0.977 80 E HN 0.292 nan 8.360 nan 0.000 0.483 81 L N 1.949 123.155 121.223 -0.028 0.000 2.416 81 L HA 0.368 4.708 4.340 -0.000 0.000 0.262 81 L C -2.135 174.682 176.870 -0.088 0.000 1.093 81 L CA -1.754 52.902 54.840 -0.307 0.000 0.801 81 L CB 0.336 42.254 42.059 -0.235 0.000 1.191 81 L HN -0.219 nan 8.230 nan 0.000 0.459 82 P HA 0.396 nan 4.420 nan 0.000 0.281 82 P C -1.166 175.805 177.300 -0.549 0.000 1.249 82 P CA -0.034 62.778 63.100 -0.480 0.000 0.810 82 P CB 0.859 32.264 31.700 -0.492 0.000 1.008 83 F N -1.459 118.267 119.950 -0.374 0.000 2.654 83 F HA 0.687 5.214 4.527 -0.000 0.000 0.308 83 F C -0.620 175.185 175.800 0.008 0.000 1.108 83 F CA -1.404 56.364 58.000 -0.386 0.000 0.957 83 F CB 0.878 39.162 39.000 -1.194 0.000 1.309 83 F HN 0.053 nan 8.300 nan 0.000 0.446 84 Q N 1.687 121.688 119.800 0.336 0.000 2.169 84 Q HA 0.452 4.792 4.340 -0.000 0.000 0.234 84 Q C -1.010 175.096 176.000 0.176 0.000 0.980 84 Q CA -0.728 55.139 55.803 0.107 0.000 0.941 84 Q CB 1.232 29.939 28.738 -0.052 0.000 1.199 84 Q HN 0.642 nan 8.270 nan 0.000 0.496 85 K N 1.458 121.913 120.400 0.091 0.000 2.159 85 K HA 0.399 4.719 4.320 -0.000 0.000 0.266 85 K C -1.243 175.393 176.600 0.061 0.000 0.975 85 K CA -0.379 55.961 56.287 0.087 0.000 0.865 85 K CB 1.063 33.605 32.500 0.070 0.000 1.087 85 K HN 0.486 nan 8.250 nan 0.000 0.446 86 K N 2.620 123.059 120.400 0.065 0.000 2.443 86 K HA 0.140 4.460 4.320 -0.000 0.000 0.252 86 K C -1.376 175.260 176.600 0.059 0.000 0.933 86 K CA -0.561 55.763 56.287 0.060 0.000 0.792 86 K CB 1.549 34.087 32.500 0.063 0.000 1.185 86 K HN 0.644 nan 8.250 nan 0.000 0.425 87 E N 4.202 124.420 120.200 0.030 0.000 2.158 87 E HA 0.370 4.720 4.350 -0.000 0.000 0.271 87 E C -0.886 175.672 176.600 -0.070 0.000 0.911 87 E CA -0.807 55.532 56.400 -0.102 0.000 0.767 87 E CB 1.366 30.973 29.700 -0.154 0.000 1.120 87 E HN 0.408 nan 8.360 nan 0.000 0.405 88 V N 0.933 120.824 119.914 -0.039 0.000 3.204 88 V HA 0.683 4.803 4.120 -0.000 0.000 0.316 88 V C -0.228 175.854 176.094 -0.021 0.000 1.160 88 V CA -0.756 61.542 62.300 -0.003 0.000 1.044 88 V CB 1.605 33.449 31.823 0.035 0.000 1.136 88 V HN 0.677 nan 8.190 nan 0.000 0.455 89 T N 0.579 115.125 114.554 -0.013 0.000 2.791 89 T HA 0.442 4.792 4.350 -0.000 0.000 0.288 89 T C -0.003 174.689 174.700 -0.013 0.000 0.999 89 T CA -0.001 62.090 62.100 -0.014 0.000 0.952 89 T CB 0.744 69.602 68.868 -0.016 0.000 0.938 89 T HN 1.084 nan 8.240 nan 0.000 0.444 90 T N 5.926 120.474 114.554 -0.010 0.000 2.734 90 T HA 0.199 4.549 4.350 -0.000 0.000 0.314 90 T C -1.365 173.322 174.700 -0.022 0.000 1.057 90 T CA -0.945 61.138 62.100 -0.028 0.000 1.047 90 T CB 0.568 69.425 68.868 -0.018 0.000 0.991 90 T HN 0.480 nan 8.240 nan 0.000 0.540 91 P HA 0.094 nan 4.420 nan 0.000 0.226 91 P C 0.676 177.967 177.300 -0.013 0.000 1.153 91 P CA 0.657 63.744 63.100 -0.021 0.000 0.777 91 P CB 0.078 31.763 31.700 -0.025 0.000 0.794 92 L N -0.784 120.433 121.223 -0.011 0.000 2.688 92 L HA 0.137 4.477 4.340 -0.000 0.000 0.234 92 L C 0.059 176.929 176.870 0.000 0.000 1.192 92 L CA 0.290 55.127 54.840 -0.004 0.000 0.984 92 L CB -1.030 41.029 42.059 -0.001 0.000 1.232 92 L HN -0.131 nan 8.230 nan 0.000 0.465 93 D N -0.267 120.132 120.400 -0.002 0.000 2.811 93 D HA -0.162 4.478 4.640 -0.000 0.000 0.231 93 D C -0.113 176.189 176.300 0.004 0.000 1.157 93 D CA 1.326 55.326 54.000 -0.000 0.000 0.716 93 D CB -0.801 39.999 40.800 0.001 0.000 1.077 93 D HN 0.226 nan 8.370 nan 0.000 0.428 94 V N -3.033 116.885 119.914 0.007 0.000 2.823 94 V HA 0.734 4.854 4.120 -0.000 0.000 0.312 94 V C 0.322 176.424 176.094 0.013 0.000 1.072 94 V CA -0.664 61.645 62.300 0.015 0.000 0.937 94 V CB 2.526 34.366 31.823 0.028 0.000 1.013 94 V HN -0.011 nan 8.190 nan 0.000 0.430 95 S N 3.412 119.110 115.700 -0.004 0.000 2.565 95 S HA 0.544 5.014 4.470 -0.000 0.000 0.276 95 S C -0.952 173.615 174.600 -0.055 0.000 1.326 95 S CA -0.038 58.118 58.200 -0.074 0.000 1.045 95 S CB 0.337 63.434 63.200 -0.172 0.000 0.918 95 S HN 0.945 nan 8.310 nan 0.000 0.505 96 Y N 2.162 122.299 120.300 -0.272 0.000 2.536 96 Y HA 0.503 5.053 4.550 -0.000 0.000 0.347 96 Y C -0.968 174.711 175.900 -0.368 0.000 1.000 96 Y CA -0.849 57.138 58.100 -0.189 0.000 1.051 96 Y CB 1.314 39.721 38.460 -0.090 0.000 1.259 96 Y HN 0.757 nan 8.280 nan 0.000 0.468 97 H N 3.128 121.818 119.070 -0.634 0.000 2.708 97 H HA 0.617 5.173 4.556 -0.000 0.000 0.320 97 H C 0.035 175.079 175.328 -0.473 0.000 0.991 97 H CA -0.138 55.690 56.048 -0.366 0.000 1.243 97 H CB 1.480 31.081 29.762 -0.269 0.000 1.446 97 H HN 0.898 nan 8.280 nan 0.000 0.502 98 G N 1.377 110.153 108.800 -0.040 0.000 3.247 98 G HA2 0.647 4.607 3.960 -0.000 0.000 0.199 98 G HA3 0.647 4.607 3.960 -0.000 0.000 0.199 98 G C -0.743 174.174 174.900 0.028 0.000 1.172 98 G CA -0.142 44.981 45.100 0.038 0.000 0.844 98 G HN 0.597 nan 8.290 nan 0.000 0.619 99 V N -2.787 117.132 119.914 0.008 0.000 3.165 99 V HA 0.952 5.072 4.120 -0.000 0.000 0.309 99 V C -0.391 175.709 176.094 0.009 0.000 1.267 99 V CA -0.176 62.109 62.300 -0.025 0.000 1.067 99 V CB 1.184 32.853 31.823 -0.257 0.000 1.082 99 V HN 1.731 nan 8.190 nan 0.000 0.451 100 S N -0.430 115.282 115.700 0.020 0.000 2.550 100 S HA 0.795 5.265 4.470 -0.000 0.000 0.270 100 S C -1.537 173.105 174.600 0.071 0.000 1.145 100 S CA -0.514 57.750 58.200 0.107 0.000 0.852 100 S CB 1.674 64.957 63.200 0.139 0.000 1.119 100 S HN 0.774 nan 8.310 nan 0.000 0.465 101 F N 3.044 123.071 119.950 0.127 0.000 2.405 101 F HA 0.521 5.048 4.527 -0.000 0.000 0.355 101 F C -0.261 175.554 175.800 0.025 0.000 1.121 101 F CA -0.517 57.503 58.000 0.032 0.000 1.112 101 F CB 1.187 40.149 39.000 -0.064 0.000 1.126 101 F HN 0.660 nan 8.300 nan 0.000 0.481 102 Y N 0.422 120.780 120.300 0.095 0.000 2.328 102 Y HA 0.805 5.355 4.550 -0.000 0.000 0.336 102 Y C -0.446 175.485 175.900 0.052 0.000 0.960 102 Y CA -1.839 56.300 58.100 0.065 0.000 1.134 102 Y CB 1.548 40.026 38.460 0.030 0.000 1.166 102 Y HN 0.449 nan 8.280 nan 0.000 0.464 103 S N 3.001 118.643 115.700 -0.096 0.000 2.674 103 S HA 0.242 4.712 4.470 -0.000 0.000 0.321 103 S C -1.680 172.924 174.600 0.007 0.000 0.934 103 S CA -1.083 57.035 58.200 -0.136 0.000 0.827 103 S CB 0.673 63.649 63.200 -0.372 0.000 1.041 103 S HN 0.484 nan 8.310 nan 0.000 0.470 104 K N 3.638 124.096 120.400 0.097 0.000 2.276 104 K HA 0.561 4.881 4.320 -0.000 0.000 0.285 104 K C 0.384 177.074 176.600 0.150 0.000 1.062 104 K CA -0.406 55.946 56.287 0.110 0.000 0.918 104 K CB 0.094 32.667 32.500 0.121 0.000 1.055 104 K HN 0.726 nan 8.250 nan 0.000 0.477 105 I N -0.446 120.186 120.570 0.104 0.000 3.595 105 I HA 0.745 4.915 4.170 -0.000 0.000 0.289 105 I C -0.782 175.383 176.117 0.080 0.000 1.145 105 I CA -0.927 60.449 61.300 0.126 0.000 1.071 105 I CB 2.260 40.319 38.000 0.098 0.000 1.364 105 I HN 0.697 nan 8.210 nan 0.000 0.486 106 C N -0.389 118.954 119.300 0.071 0.000 3.045 106 C HA 0.742 5.202 4.460 -0.000 0.000 0.338 106 C C -0.199 174.815 174.990 0.041 0.000 1.267 106 C CA -0.082 58.963 59.018 0.044 0.000 1.177 106 C CB 0.590 28.351 27.740 0.035 0.000 1.380 106 C HN 1.312 nan 8.230 nan 0.000 0.469 107 G N 0.205 109.022 108.800 0.027 0.000 2.432 107 G HA2 0.755 4.715 3.960 -0.000 0.000 0.331 107 G HA3 0.755 4.715 3.960 -0.000 0.000 0.331 107 G C -1.416 173.495 174.900 0.017 0.000 1.170 107 G CA -0.715 44.400 45.100 0.025 0.000 0.943 107 G HN 1.486 nan 8.290 nan 0.000 0.483 108 V N 0.921 120.844 119.914 0.015 0.000 2.577 108 V HA 0.606 4.726 4.120 -0.000 0.000 0.303 108 V C 0.036 176.137 176.094 0.011 0.000 1.042 108 V CA -0.799 61.502 62.300 0.000 0.000 0.872 108 V CB 1.670 33.478 31.823 -0.024 0.000 0.998 108 V HN 1.077 nan 8.190 nan 0.000 0.423 109 S N 5.112 120.822 115.700 0.017 0.000 2.578 109 S HA 0.809 5.279 4.470 -0.000 0.000 0.301 109 S C -0.711 173.907 174.600 0.029 0.000 1.091 109 S CA -0.766 57.454 58.200 0.034 0.000 1.032 109 S CB 1.882 65.114 63.200 0.053 0.000 1.064 109 S HN 0.495 nan 8.310 nan 0.000 0.508 110 I N 2.331 122.924 120.570 0.039 0.000 2.321 110 I HA 0.288 4.457 4.170 -0.000 0.000 0.291 110 I C -0.561 175.594 176.117 0.063 0.000 0.998 110 I CA -1.001 60.318 61.300 0.032 0.000 1.227 110 I CB 1.689 39.698 38.000 0.015 0.000 1.368 110 I HN 0.443 nan 8.210 nan 0.000 0.466 111 V N 7.475 127.429 119.914 0.066 0.000 2.555 111 V HA 0.138 4.258 4.120 -0.000 0.000 0.286 111 V C 1.329 177.465 176.094 0.069 0.000 1.044 111 V CA -0.080 62.265 62.300 0.075 0.000 1.026 111 V CB 1.055 32.927 31.823 0.081 0.000 0.981 111 V HN 0.873 nan 8.190 nan 0.000 0.480 112 R N 4.516 125.068 120.500 0.086 0.000 2.250 112 R HA 0.204 4.544 4.340 -0.000 0.000 0.194 112 R C 1.866 178.323 176.300 0.262 0.000 0.927 112 R CA 0.846 57.003 56.100 0.094 0.000 1.052 112 R CB -0.135 30.138 30.300 -0.045 0.000 1.055 112 R HN 0.643 nan 8.270 nan 0.000 0.537 113 A N 1.487 124.490 122.820 0.304 0.000 1.997 113 A HA -0.122 4.198 4.320 -0.000 0.000 0.221 113 A C 2.269 179.987 177.584 0.223 0.000 1.172 113 A CA 1.849 54.112 52.037 0.378 0.000 0.645 113 A CB -1.189 18.016 19.000 0.343 0.000 0.813 113 A HN 0.587 nan 8.150 nan 0.000 0.454 114 G N -1.112 107.771 108.800 0.138 0.000 2.598 114 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.215 114 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.215 114 G C 1.260 176.209 174.900 0.082 0.000 1.131 114 G CA 0.689 45.828 45.100 0.066 0.000 0.785 114 G HN 0.690 nan 8.290 nan 0.000 0.539 115 E N 0.931 121.230 120.200 0.165 0.000 2.208 115 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 115 E C 2.695 179.399 176.600 0.173 0.000 0.988 115 E CA 0.946 57.461 56.400 0.192 0.000 0.828 115 E CB -0.004 29.851 29.700 0.257 0.000 0.763 115 E HN 0.563 nan 8.360 nan 0.000 0.478 116 S N 0.332 116.075 115.700 0.070 0.000 2.500 116 S HA -0.111 4.359 4.470 -0.000 0.000 0.239 116 S C 1.818 176.308 174.600 -0.183 0.000 0.989 116 S CA 0.836 58.841 58.200 -0.326 0.000 0.951 116 S CB -0.168 62.439 63.200 -0.988 0.000 0.759 116 S HN 0.196 nan 8.310 nan 0.000 0.523 117 M N 0.790 120.346 119.600 -0.073 0.000 2.461 117 M HA 0.180 4.660 4.480 -0.000 0.000 0.255 117 M C 1.786 178.079 176.300 -0.011 0.000 1.137 117 M CA 0.332 55.599 55.300 -0.055 0.000 1.086 117 M CB -0.061 32.496 32.600 -0.072 0.000 1.356 117 M HN 0.360 nan 8.290 nan 0.000 0.487 118 E N 1.025 121.238 120.200 0.022 0.000 2.204 118 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 118 E C 1.914 178.533 176.600 0.033 0.000 0.990 118 E CA 1.688 58.108 56.400 0.033 0.000 0.821 118 E CB -0.363 29.370 29.700 0.056 0.000 0.750 118 E HN 0.523 nan 8.360 nan 0.000 0.477 119 S N 1.514 117.241 115.700 0.045 0.000 2.348 119 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 119 S C 2.342 176.952 174.600 0.017 0.000 1.033 119 S CA 0.959 59.186 58.200 0.046 0.000 1.010 119 S CB -1.143 62.103 63.200 0.076 0.000 0.891 119 S HN 0.409 nan 8.310 nan 0.000 0.442 120 G N 2.014 110.815 108.800 0.002 0.000 2.440 120 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 120 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 120 G C 1.400 176.286 174.900 -0.023 0.000 1.154 120 G CA 1.108 46.195 45.100 -0.021 0.000 0.767 120 G HN 0.428 nan 8.290 nan 0.000 0.552 121 L N 0.239 121.451 121.223 -0.017 0.000 2.141 121 L HA 0.130 4.470 4.340 -0.000 0.000 0.209 121 L C 2.666 179.528 176.870 -0.013 0.000 1.094 121 L CA 1.411 56.240 54.840 -0.019 0.000 0.763 121 L CB -0.268 41.784 42.059 -0.011 0.000 0.908 121 L HN 0.042 nan 8.230 nan 0.000 0.437 122 R N -0.813 119.687 120.500 -0.001 0.000 2.193 122 R HA 0.103 4.443 4.340 -0.000 0.000 0.213 122 R C 2.062 178.360 176.300 -0.004 0.000 1.055 122 R CA 0.895 56.996 56.100 0.003 0.000 0.995 122 R CB -0.353 29.957 30.300 0.016 0.000 0.893 122 R HN 0.488 nan 8.270 nan 0.000 0.459 123 A N 0.501 123.317 122.820 -0.008 0.000 1.969 123 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 123 A C 2.114 179.683 177.584 -0.024 0.000 1.169 123 A CA 1.566 53.594 52.037 -0.014 0.000 0.635 123 A CB -0.276 18.714 19.000 -0.017 0.000 0.810 123 A HN 0.217 nan 8.150 nan 0.000 0.445 124 V N -2.686 117.209 119.914 -0.033 0.000 3.125 124 V HA 0.143 4.263 4.120 -0.000 0.000 0.249 124 V C 0.379 176.445 176.094 -0.046 0.000 1.113 124 V CA 0.725 62.998 62.300 -0.045 0.000 1.106 124 V CB -0.152 31.634 31.823 -0.061 0.000 0.768 124 V HN 0.429 nan 8.190 nan 0.000 0.468 125 C N 2.836 122.113 119.300 -0.038 0.000 2.335 125 C HA 0.619 5.079 4.460 -0.000 0.000 0.318 125 C C 0.213 175.194 174.990 -0.016 0.000 1.150 125 C CA -1.132 57.866 59.018 -0.034 0.000 1.466 125 C CB -0.337 27.379 27.740 -0.039 0.000 2.024 125 C HN 0.538 nan 8.230 nan 0.000 0.429 126 R N 1.405 121.898 120.500 -0.011 0.000 2.484 126 R HA 0.403 4.743 4.340 -0.000 0.000 0.293 126 R C 1.405 177.707 176.300 0.004 0.000 1.023 126 R CA 1.261 57.360 56.100 -0.002 0.000 1.037 126 R CB -0.003 30.296 30.300 -0.001 0.000 0.951 126 R HN 1.094 nan 8.270 nan 0.000 0.418 127 G N 1.808 110.613 108.800 0.008 0.000 2.225 127 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 127 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 127 G C 0.157 175.065 174.900 0.014 0.000 1.024 127 G CA 0.264 45.372 45.100 0.013 0.000 0.784 127 G HN 0.578 nan 8.290 nan 0.000 0.507 128 V N 0.670 120.591 119.914 0.011 0.000 2.540 128 V HA 0.377 4.497 4.120 -0.000 0.000 0.297 128 V C 1.263 177.368 176.094 0.018 0.000 1.024 128 V CA -0.286 62.022 62.300 0.012 0.000 1.105 128 V CB 0.114 31.940 31.823 0.006 0.000 0.938 128 V HN 0.496 nan 8.190 nan 0.000 0.482 129 R N 6.977 127.489 120.500 0.020 0.000 2.623 129 R HA 0.390 4.730 4.340 -0.000 0.000 0.271 129 R C -0.423 175.889 176.300 0.020 0.000 1.043 129 R CA 0.065 56.177 56.100 0.020 0.000 1.083 129 R CB 0.371 30.683 30.300 0.020 0.000 0.974 129 R HN 0.654 nan 8.270 nan 0.000 0.436 130 I N 1.454 122.037 120.570 0.020 0.000 2.466 130 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 130 I C 0.499 176.625 176.117 0.015 0.000 1.026 130 I CA -0.616 60.696 61.300 0.021 0.000 1.078 130 I CB 2.021 40.039 38.000 0.030 0.000 1.249 130 I HN 0.721 nan 8.210 nan 0.000 0.429 131 G N 4.836 113.638 108.800 0.004 0.000 2.441 131 G HA2 0.703 4.663 3.960 -0.000 0.000 0.334 131 G HA3 0.703 4.663 3.960 -0.000 0.000 0.334 131 G C -0.934 173.960 174.900 -0.010 0.000 1.161 131 G CA -0.481 44.609 45.100 -0.017 0.000 0.935 131 G HN 0.533 nan 8.290 nan 0.000 0.488 132 K N -0.175 120.206 120.400 -0.032 0.000 2.422 132 K HA 0.633 4.953 4.320 -0.000 0.000 0.251 132 K C -1.057 175.492 176.600 -0.084 0.000 0.933 132 K CA -0.444 55.841 56.287 -0.005 0.000 0.798 132 K CB 2.807 35.360 32.500 0.089 0.000 1.238 132 K HN 0.330 nan 8.250 nan 0.000 0.428 133 I N 3.342 123.891 120.570 -0.034 0.000 2.534 133 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 133 I C -1.601 174.531 176.117 0.025 0.000 1.077 133 I CA -1.052 60.211 61.300 -0.061 0.000 1.051 133 I CB 1.815 39.769 38.000 -0.078 0.000 1.234 133 I HN 0.359 nan 8.210 nan 0.000 0.425 134 L N 8.367 129.635 121.223 0.075 0.000 2.305 134 L HA 0.670 5.010 4.340 -0.000 0.000 0.284 134 L C -1.333 175.571 176.870 0.056 0.000 1.013 134 L CA 0.034 54.941 54.840 0.111 0.000 0.819 134 L CB 1.230 43.431 42.059 0.236 0.000 1.227 134 L HN 0.444 nan 8.230 nan 0.000 0.417 135 I N 3.918 124.503 120.570 0.024 0.000 2.569 135 I HA 0.546 4.716 4.170 -0.000 0.000 0.296 135 I C -0.811 175.306 176.117 -0.001 0.000 1.028 135 I CA -0.311 60.989 61.300 -0.001 0.000 1.082 135 I CB 2.182 40.167 38.000 -0.026 0.000 1.264 135 I HN 0.701 nan 8.210 nan 0.000 0.429 136 Q N 4.459 124.255 119.800 -0.007 0.000 2.304 136 Q HA 0.513 4.853 4.340 -0.000 0.000 0.270 136 Q C -1.016 174.969 176.000 -0.024 0.000 1.035 136 Q CA -0.820 54.976 55.803 -0.011 0.000 0.781 136 Q CB 1.483 30.220 28.738 -0.002 0.000 1.261 136 Q HN 0.368 nan 8.270 nan 0.000 0.444 137 R N 2.656 123.135 120.500 -0.035 0.000 2.343 137 R HA 0.128 4.468 4.340 -0.000 0.000 0.326 137 R C -0.821 175.457 176.300 -0.037 0.000 1.055 137 R CA -0.077 55.992 56.100 -0.051 0.000 0.961 137 R CB 0.085 30.339 30.300 -0.077 0.000 0.978 137 R HN 0.683 nan 8.270 nan 0.000 0.443 138 D N 2.513 122.893 120.400 -0.033 0.000 2.548 138 D HA -0.128 4.512 4.640 -0.000 0.000 0.231 138 D C 0.439 176.727 176.300 -0.020 0.000 1.142 138 D CA 0.546 54.533 54.000 -0.022 0.000 0.866 138 D CB 0.933 41.720 40.800 -0.021 0.000 1.190 138 D HN 0.669 nan 8.370 nan 0.000 0.469 139 E N 1.144 121.338 120.200 -0.010 0.000 2.152 139 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 139 E C 1.494 178.094 176.600 0.000 0.000 0.983 139 E CA 1.115 57.514 56.400 -0.003 0.000 0.818 139 E CB -0.308 29.393 29.700 0.002 0.000 0.758 139 E HN 0.521 nan 8.360 nan 0.000 0.467 140 T N 0.978 115.531 114.554 -0.002 0.000 2.668 140 T HA -0.117 4.233 4.350 -0.000 0.000 0.258 140 T C 1.914 176.613 174.700 -0.001 0.000 1.051 140 T CA 1.839 63.939 62.100 -0.000 0.000 1.155 140 T CB -0.533 68.334 68.868 -0.002 0.000 0.864 140 T HN 0.355 nan 8.240 nan 0.000 0.413 141 T N 0.651 115.199 114.554 -0.009 0.000 3.203 141 T HA 0.593 4.943 4.350 -0.000 0.000 0.183 141 T C 1.257 175.941 174.700 -0.026 0.000 0.730 141 T CA 0.316 62.407 62.100 -0.014 0.000 2.473 141 T CB -0.316 68.541 68.868 -0.019 0.000 2.163 141 T HN 0.519 nan 8.240 nan 0.000 0.381 142 A N 0.545 123.340 122.820 -0.041 0.000 2.379 142 A HA 0.198 4.518 4.320 -0.000 0.000 0.221 142 A C 0.126 177.666 177.584 -0.072 0.000 2.885 142 A CA -0.028 51.970 52.037 -0.065 0.000 1.616 142 A CB -1.450 17.489 19.000 -0.102 0.000 0.175 142 A HN 0.690 nan 8.150 nan 0.000 0.587 143 E N 1.768 121.937 120.200 -0.051 0.000 2.366 143 E HA 0.307 4.657 4.350 -0.000 0.000 0.266 143 E C -2.484 174.087 176.600 -0.048 0.000 1.015 143 E CA -1.260 55.111 56.400 -0.049 0.000 0.906 143 E CB 0.496 30.176 29.700 -0.035 0.000 0.979 143 E HN 0.184 nan 8.360 nan 0.000 0.443 144 P HA 0.007 nan 4.420 nan 0.000 0.265 144 P C -0.986 176.291 177.300 -0.038 0.000 1.193 144 P CA 0.443 63.512 63.100 -0.051 0.000 0.765 144 P CB 0.492 32.156 31.700 -0.060 0.000 0.823 145 K N 2.207 122.589 120.400 -0.031 0.000 2.427 145 K HA 0.370 4.690 4.320 -0.000 0.000 0.252 145 K C -0.924 175.667 176.600 -0.016 0.000 0.931 145 K CA -1.176 55.098 56.287 -0.022 0.000 0.793 145 K CB 2.107 34.597 32.500 -0.016 0.000 1.211 145 K HN 0.243 nan 8.250 nan 0.000 0.426 146 L N 4.909 126.122 121.223 -0.017 0.000 2.407 146 L HA 0.068 4.408 4.340 -0.000 0.000 0.282 146 L C 0.694 177.572 176.870 0.013 0.000 1.110 146 L CA 0.209 55.041 54.840 -0.013 0.000 0.863 146 L CB 0.054 42.095 42.059 -0.030 0.000 1.207 146 L HN 0.627 nan 8.230 nan 0.000 0.454 147 I N 5.453 126.047 120.570 0.040 0.000 2.400 147 I HA 0.038 4.208 4.170 -0.000 0.000 0.248 147 I C 0.223 176.432 176.117 0.155 0.000 1.109 147 I CA 0.786 62.132 61.300 0.075 0.000 1.425 147 I CB -1.344 36.704 38.000 0.080 0.000 1.094 147 I HN 0.673 nan 8.210 nan 0.000 0.425 148 Y N 1.199 121.487 120.300 -0.021 0.000 2.592 148 Y HA 0.504 5.054 4.550 -0.000 0.000 0.334 148 Y C -1.766 174.121 175.900 -0.021 0.000 1.136 148 Y CA -1.534 56.555 58.100 -0.019 0.000 1.042 148 Y CB 1.278 39.728 38.460 -0.018 0.000 1.325 148 Y HN 0.218 nan 8.280 nan 0.000 0.457 149 E N 3.255 122.881 120.200 -0.956 0.000 2.347 149 E HA 0.469 4.819 4.350 -0.000 0.000 0.285 149 E C -2.325 173.821 176.600 -0.757 0.000 0.925 149 E CA -1.016 54.912 56.400 -0.785 0.000 0.779 149 E CB 2.004 31.505 29.700 -0.331 0.000 1.233 149 E HN 0.448 nan 8.360 nan 0.000 0.414 150 K N 3.706 123.772 120.400 -0.557 0.000 2.640 150 K HA 0.476 4.796 4.320 -0.000 0.000 0.245 150 K C -1.037 175.479 176.600 -0.140 0.000 0.962 150 K CA -0.453 55.675 56.287 -0.266 0.000 0.896 150 K CB 1.301 33.726 32.500 -0.124 0.000 1.147 150 K HN 0.630 nan 8.250 nan 0.000 0.445 151 L N 2.207 123.366 121.223 -0.106 0.000 2.309 151 L HA 0.593 4.933 4.340 -0.000 0.000 0.261 151 L C -2.158 174.687 176.870 -0.041 0.000 1.021 151 L CA -2.384 52.415 54.840 -0.068 0.000 0.823 151 L CB 1.122 43.135 42.059 -0.076 0.000 1.366 151 L HN 0.280 nan 8.230 nan 0.000 0.423 152 P HA 0.081 nan 4.420 nan 0.000 0.268 152 P C 0.118 177.408 177.300 -0.016 0.000 1.208 152 P CA -0.067 63.026 63.100 -0.012 0.000 0.777 152 P CB 0.817 32.515 31.700 -0.003 0.000 0.875 153 A N 2.527 125.341 122.820 -0.009 0.000 1.841 153 A HA -0.150 4.170 4.320 -0.000 0.000 0.214 153 A C 1.323 178.901 177.584 -0.009 0.000 1.195 153 A CA 1.855 53.886 52.037 -0.010 0.000 0.611 153 A CB -1.147 17.851 19.000 -0.003 0.000 0.835 153 A HN 0.673 nan 8.150 nan 0.000 0.443 154 D N -0.047 120.352 120.400 -0.002 0.000 2.504 154 D HA 0.037 4.677 4.640 -0.000 0.000 0.243 154 D C 0.987 177.286 176.300 -0.000 0.000 1.203 154 D CA -0.192 53.809 54.000 0.002 0.000 0.847 154 D CB -0.706 40.102 40.800 0.012 0.000 0.973 154 D HN 0.495 nan 8.370 nan 0.000 0.490 155 I N 0.805 121.368 120.570 -0.011 0.000 2.454 155 I HA -0.291 3.879 4.170 -0.000 0.000 0.254 155 I C 2.323 178.422 176.117 -0.030 0.000 1.156 155 I CA 0.905 62.194 61.300 -0.018 0.000 1.433 155 I CB 0.108 38.090 38.000 -0.031 0.000 1.082 155 I HN 0.049 nan 8.210 nan 0.000 0.432 156 R N 0.626 121.107 120.500 -0.032 0.000 2.170 156 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 156 R C 1.303 177.578 176.300 -0.042 0.000 1.145 156 R CA 1.776 57.851 56.100 -0.042 0.000 0.984 156 R CB -0.736 29.544 30.300 -0.032 0.000 0.869 156 R HN 0.434 nan 8.270 nan 0.000 0.455 157 E N 0.210 120.399 120.200 -0.018 0.000 2.444 157 E HA 0.148 4.498 4.350 -0.000 0.000 0.191 157 E C -0.209 176.402 176.600 0.019 0.000 1.041 157 E CA -0.197 56.202 56.400 -0.001 0.000 0.883 157 E CB 0.442 30.156 29.700 0.024 0.000 1.024 157 E HN 0.284 nan 8.360 nan 0.000 0.470 158 R N -0.469 120.030 120.500 -0.001 0.000 2.902 158 R HA 0.397 4.737 4.340 -0.000 0.000 0.258 158 R C -1.034 175.265 176.300 -0.000 0.000 1.071 158 R CA -0.899 55.237 56.100 0.061 0.000 1.024 158 R CB 1.017 31.360 30.300 0.073 0.000 1.184 158 R HN -0.032 nan 8.270 nan 0.000 0.492 159 W N 0.540 121.837 121.300 -0.005 0.000 2.316 159 W HA 0.375 5.035 4.660 -0.000 0.000 0.321 159 W C -0.472 176.043 176.519 -0.008 0.000 1.203 159 W CA -0.158 57.184 57.345 -0.004 0.000 1.214 159 W CB 1.198 30.656 29.460 -0.004 0.000 1.169 159 W HN 0.070 nan 8.180 nan 0.000 0.561 160 V N 5.708 125.709 119.914 0.145 0.000 2.409 160 V HA 0.335 4.454 4.120 -0.000 0.000 0.291 160 V C 0.062 176.218 176.094 0.104 0.000 1.020 160 V CA -1.038 61.312 62.300 0.083 0.000 0.848 160 V CB 1.301 33.123 31.823 -0.002 0.000 0.990 160 V HN 0.369 nan 8.190 nan 0.000 0.430 161 M N 5.963 125.614 119.600 0.086 0.000 2.152 161 M HA 0.369 4.849 4.480 -0.000 0.000 0.354 161 M C -0.779 175.558 176.300 0.062 0.000 1.173 161 M CA -0.498 54.848 55.300 0.077 0.000 1.110 161 M CB 1.005 33.635 32.600 0.051 0.000 1.366 161 M HN 0.493 nan 8.290 nan 0.000 0.415 162 L N 5.545 126.821 121.223 0.088 0.000 2.290 162 L HA 0.448 4.788 4.340 -0.000 0.000 0.284 162 L C -1.254 175.718 176.870 0.169 0.000 1.078 162 L CA -0.200 54.697 54.840 0.094 0.000 0.815 162 L CB 0.548 42.640 42.059 0.055 0.000 1.162 162 L HN 0.392 nan 8.230 nan 0.000 0.435 163 L N 5.501 126.789 121.223 0.108 0.000 2.298 163 L HA 0.558 4.898 4.340 -0.000 0.000 0.284 163 L C -0.684 176.244 176.870 0.098 0.000 1.013 163 L CA -0.216 54.672 54.840 0.080 0.000 0.824 163 L CB 0.893 42.968 42.059 0.026 0.000 1.221 163 L HN 0.558 nan 8.230 nan 0.000 0.418 164 D N 4.962 125.428 120.400 0.108 0.000 2.318 164 D HA 0.234 4.874 4.640 -0.000 0.000 0.233 164 D C -1.867 174.397 176.300 -0.061 0.000 1.348 164 D CA -0.950 53.103 54.000 0.087 0.000 0.983 164 D CB 2.435 43.369 40.800 0.224 0.000 1.416 164 D HN 0.121 nan 8.370 nan 0.000 0.558 165 P HA -0.165 nan 4.420 nan 0.000 0.218 165 P C 0.391 177.510 177.300 -0.301 0.000 1.150 165 P CA 1.176 64.005 63.100 -0.452 0.000 0.841 165 P CB 0.232 31.288 31.700 -1.074 0.000 0.784 166 M N -1.137 118.379 119.600 -0.140 0.000 2.456 166 M HA 0.308 4.788 4.480 -0.000 0.000 0.324 166 M C -0.506 175.826 176.300 0.052 0.000 1.124 166 M CA -0.760 54.522 55.300 -0.030 0.000 0.959 166 M CB 2.004 34.627 32.600 0.038 0.000 1.692 166 M HN -0.155 nan 8.290 nan 0.000 0.444 167 C N 2.589 121.926 119.300 0.063 0.000 2.978 167 C HA 0.741 5.201 4.460 -0.000 0.000 0.274 167 C C 0.998 176.022 174.990 0.056 0.000 1.087 167 C CA -0.110 58.968 59.018 0.100 0.000 1.453 167 C CB -0.698 27.160 27.740 0.196 0.000 1.838 167 C HN 1.036 nan 8.230 nan 0.000 0.470 168 A N 3.238 126.081 122.820 0.038 0.000 1.908 168 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 168 A C 2.176 179.776 177.584 0.027 0.000 1.378 168 A CA 1.702 53.762 52.037 0.039 0.000 0.613 168 A CB -0.965 18.056 19.000 0.036 0.000 1.053 168 A HN 1.029 nan 8.150 nan 0.000 0.484 169 T N -4.426 110.126 114.554 -0.002 0.000 3.054 169 T HA 0.393 4.742 4.350 -0.000 0.000 0.259 169 T C 1.109 175.787 174.700 -0.037 0.000 1.092 169 T CA 1.472 63.560 62.100 -0.021 0.000 1.121 169 T CB 0.193 69.013 68.868 -0.080 0.000 0.912 169 T HN 1.999 nan 8.240 nan 0.000 0.489 170 A N -0.105 122.688 122.820 -0.045 0.000 3.201 170 A HA -0.094 4.226 4.320 -0.000 0.000 0.260 170 A C 1.889 179.416 177.584 -0.096 0.000 1.222 170 A CA 1.469 53.461 52.037 -0.075 0.000 1.124 170 A CB -2.536 16.416 19.000 -0.079 0.000 1.155 170 A HN 1.030 nan 8.150 nan 0.000 0.924 171 G N 0.023 108.770 108.800 -0.089 0.000 2.446 171 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.217 171 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.217 171 G C 1.771 176.612 174.900 -0.098 0.000 1.168 171 G CA 1.960 47.004 45.100 -0.092 0.000 0.771 171 G HN 1.380 nan 8.290 nan 0.000 0.551 172 S N 0.304 115.944 115.700 -0.100 0.000 2.351 172 S HA -0.162 4.308 4.470 -0.000 0.000 0.220 172 S C 2.293 176.806 174.600 -0.146 0.000 1.035 172 S CA 1.217 59.358 58.200 -0.099 0.000 1.031 172 S CB -0.922 62.236 63.200 -0.070 0.000 0.928 172 S HN 0.179 nan 8.310 nan 0.000 0.433 173 V N 1.048 120.838 119.914 -0.207 0.000 2.490 173 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 173 V C 2.407 178.280 176.094 -0.370 0.000 1.061 173 V CA 1.729 63.812 62.300 -0.363 0.000 1.064 173 V CB -0.788 30.652 31.823 -0.638 0.000 0.670 173 V HN 0.730 nan 8.190 nan 0.000 0.461 174 C N -0.346 118.807 119.300 -0.245 0.000 2.440 174 C HA -0.053 4.407 4.460 -0.000 0.000 0.278 174 C C 2.697 177.606 174.990 -0.135 0.000 1.295 174 C CA 1.094 60.029 59.018 -0.138 0.000 1.738 174 C CB -0.877 26.895 27.740 0.053 0.000 1.987 174 C HN 0.509 nan 8.230 nan 0.000 0.492 175 K N 1.292 121.624 120.400 -0.113 0.000 2.057 175 K HA -0.069 4.250 4.320 -0.000 0.000 0.207 175 K C 2.155 178.671 176.600 -0.141 0.000 1.049 175 K CA 1.796 58.027 56.287 -0.093 0.000 0.931 175 K CB -0.662 31.790 32.500 -0.080 0.000 0.714 175 K HN 0.439 nan 8.250 nan 0.000 0.440 176 A N 1.391 124.101 122.820 -0.183 0.000 1.908 176 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 176 A C 2.269 179.704 177.584 -0.247 0.000 1.181 176 A CA 1.548 53.468 52.037 -0.194 0.000 0.627 176 A CB -0.557 18.323 19.000 -0.200 0.000 0.818 176 A HN 0.315 nan 8.150 nan 0.000 0.445 177 I N -0.732 119.613 120.570 -0.375 0.000 2.315 177 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 177 I C 2.494 178.384 176.117 -0.379 0.000 1.117 177 I CA 1.670 62.671 61.300 -0.498 0.000 1.404 177 I CB -0.550 36.883 38.000 -0.945 0.000 1.071 177 I HN 0.578 nan 8.210 nan 0.000 0.419 178 E N 1.404 121.439 120.200 -0.275 0.000 2.065 178 E HA -0.282 4.068 4.350 -0.000 0.000 0.201 178 E C 2.306 178.855 176.600 -0.086 0.000 1.016 178 E CA 2.542 58.890 56.400 -0.088 0.000 0.818 178 E CB -0.128 29.561 29.700 -0.019 0.000 0.749 178 E HN 0.344 nan 8.360 nan 0.000 0.453 179 V N 0.086 119.938 119.914 -0.103 0.000 2.358 179 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 179 V C 2.165 178.201 176.094 -0.096 0.000 1.047 179 V CA 1.380 63.627 62.300 -0.088 0.000 1.035 179 V CB -0.405 31.366 31.823 -0.086 0.000 0.658 179 V HN 0.286 nan 8.190 nan 0.000 0.452 180 L N -0.142 121.006 121.223 -0.125 0.000 2.013 180 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 180 L C 2.557 179.363 176.870 -0.106 0.000 1.073 180 L CA 2.271 57.038 54.840 -0.122 0.000 0.753 180 L CB -1.420 40.546 42.059 -0.155 0.000 0.890 180 L HN 0.364 nan 8.230 nan 0.000 0.432 181 L N -1.099 120.057 121.223 -0.111 0.000 2.083 181 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 181 L C 2.721 179.561 176.870 -0.051 0.000 1.083 181 L CA 1.080 55.876 54.840 -0.074 0.000 0.752 181 L CB -0.480 41.553 42.059 -0.043 0.000 0.899 181 L HN 0.264 nan 8.230 nan 0.000 0.433 182 R N 0.113 120.584 120.500 -0.048 0.000 2.120 182 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 182 R C 1.810 178.085 176.300 -0.041 0.000 1.123 182 R CA 1.166 57.243 56.100 -0.037 0.000 0.975 182 R CB 0.000 30.279 30.300 -0.035 0.000 0.866 182 R HN 0.232 nan 8.270 nan 0.000 0.446 183 L N -0.287 120.905 121.223 -0.052 0.000 2.552 183 L HA 0.173 4.513 4.340 -0.000 0.000 0.227 183 L C 1.449 178.292 176.870 -0.046 0.000 1.146 183 L CA 1.578 56.389 54.840 -0.049 0.000 0.858 183 L CB -0.187 41.838 42.059 -0.056 0.000 0.969 183 L HN 0.566 nan 8.230 nan 0.000 0.451 184 G N -1.552 107.219 108.800 -0.049 0.000 2.184 184 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.206 184 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.206 184 G C 0.239 175.101 174.900 -0.064 0.000 0.995 184 G CA -0.002 45.069 45.100 -0.047 0.000 0.651 184 G HN 0.075 nan 8.290 nan 0.000 0.511 185 V N 2.279 122.146 119.914 -0.078 0.000 2.637 185 V HA 0.324 4.444 4.120 -0.000 0.000 0.296 185 V C 0.728 176.753 176.094 -0.114 0.000 1.046 185 V CA -0.346 61.891 62.300 -0.105 0.000 1.066 185 V CB 1.300 33.055 31.823 -0.114 0.000 0.968 185 V HN 0.232 nan 8.190 nan 0.000 0.483 186 K N 3.722 124.032 120.400 -0.149 0.000 2.276 186 K HA 0.143 4.463 4.320 -0.000 0.000 0.283 186 K C 1.155 177.656 176.600 -0.165 0.000 1.044 186 K CA -0.094 56.105 56.287 -0.146 0.000 0.944 186 K CB 1.257 33.650 32.500 -0.179 0.000 1.012 186 K HN 0.802 nan 8.250 nan 0.000 0.472 187 E N 2.857 122.997 120.200 -0.101 0.000 2.130 187 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 187 E C 0.445 176.998 176.600 -0.079 0.000 0.998 187 E CA 1.851 58.209 56.400 -0.070 0.000 0.806 187 E CB 0.284 29.993 29.700 0.016 0.000 0.738 187 E HN 0.606 nan 8.360 nan 0.000 0.459 188 E N -0.243 119.897 120.200 -0.101 0.000 2.478 188 E HA -0.068 4.282 4.350 -0.000 0.000 0.198 188 E C 1.546 177.975 176.600 -0.285 0.000 1.046 188 E CA 0.392 56.732 56.400 -0.100 0.000 0.870 188 E CB 0.058 29.708 29.700 -0.084 0.000 0.818 188 E HN 0.174 nan 8.360 nan 0.000 0.527 189 R N 0.378 120.609 120.500 -0.450 0.000 2.334 189 R HA 0.247 4.587 4.340 -0.000 0.000 0.216 189 R C -0.073 176.020 176.300 -0.344 0.000 0.905 189 R CA -0.075 55.520 56.100 -0.841 0.000 1.064 189 R CB 0.269 29.902 30.300 -1.113 0.000 1.046 189 R HN 0.153 nan 8.270 nan 0.000 0.508 190 I N 1.598 122.080 120.570 -0.147 0.000 2.331 190 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 190 I C -0.049 176.119 176.117 0.084 0.000 0.998 190 I CA -0.151 61.129 61.300 -0.034 0.000 1.267 190 I CB 1.339 39.286 38.000 -0.088 0.000 1.386 190 I HN -0.119 nan 8.210 nan 0.000 0.476 191 I N 6.900 127.556 120.570 0.144 0.000 2.382 191 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 191 I C -0.818 175.414 176.117 0.192 0.000 1.007 191 I CA -0.636 60.775 61.300 0.185 0.000 1.142 191 I CB 1.121 39.241 38.000 0.199 0.000 1.289 191 I HN 0.380 nan 8.210 nan 0.000 0.453 192 F N 8.678 128.629 119.950 0.002 0.000 2.375 192 F HA 0.418 4.945 4.527 -0.000 0.000 0.362 192 F C -0.318 175.466 175.800 -0.027 0.000 1.129 192 F CA -0.852 57.123 58.000 -0.041 0.000 1.154 192 F CB 0.690 39.636 39.000 -0.091 0.000 1.205 192 F HN 0.047 nan 8.300 nan 0.000 0.513 193 V N 7.878 127.695 119.914 -0.162 0.000 2.407 193 V HA 0.366 4.486 4.120 -0.000 0.000 0.278 193 V C -0.158 175.624 176.094 -0.521 0.000 1.037 193 V CA -0.664 61.457 62.300 -0.299 0.000 0.900 193 V CB 0.964 32.713 31.823 -0.123 0.000 0.983 193 V HN 0.824 nan 8.190 nan 0.000 0.459 194 N N 4.616 122.983 118.700 -0.555 0.000 2.494 194 N HA 0.463 5.203 4.740 -0.000 0.000 0.270 194 N C -0.068 175.253 175.510 -0.314 0.000 1.285 194 N CA -0.779 51.974 53.050 -0.495 0.000 0.812 194 N CB 2.573 40.659 38.487 -0.668 0.000 1.557 194 N HN 0.360 nan 8.380 nan 0.000 0.487 195 I N -0.576 119.827 120.570 -0.279 0.000 2.927 195 I HA 0.233 4.403 4.170 -0.000 0.000 0.268 195 I C 0.415 176.449 176.117 -0.138 0.000 1.153 195 I CA 0.413 61.590 61.300 -0.204 0.000 1.459 195 I CB 0.374 38.229 38.000 -0.242 0.000 1.149 195 I HN 0.366 nan 8.210 nan 0.000 0.443 196 L N 1.084 122.228 121.223 -0.132 0.000 2.464 196 L HA 0.718 5.058 4.340 -0.000 0.000 0.266 196 L C -1.412 175.435 176.870 -0.040 0.000 0.965 196 L CA -0.323 54.483 54.840 -0.058 0.000 0.833 196 L CB 2.026 44.078 42.059 -0.011 0.000 1.296 196 L HN -0.008 nan 8.230 nan 0.000 0.405 197 A N 3.526 126.337 122.820 -0.016 0.000 2.485 197 A HA 0.975 5.295 4.320 -0.000 0.000 0.292 197 A C -1.209 176.393 177.584 0.030 0.000 1.147 197 A CA -0.268 51.773 52.037 0.007 0.000 0.750 197 A CB 1.929 20.926 19.000 -0.005 0.000 1.331 197 A HN 0.881 nan 8.150 nan 0.000 0.419 198 A N 0.884 123.726 122.820 0.038 0.000 2.343 198 A HA 0.757 5.077 4.320 -0.000 0.000 0.316 198 A C -1.918 175.690 177.584 0.039 0.000 1.104 198 A CA -1.781 50.284 52.037 0.047 0.000 0.768 198 A CB 0.790 19.824 19.000 0.056 0.000 1.213 198 A HN 0.452 nan 8.150 nan 0.000 0.456 199 P HA -0.336 nan 4.420 nan 0.000 0.217 199 P C 1.468 178.795 177.300 0.044 0.000 1.158 199 P CA 2.053 65.189 63.100 0.059 0.000 0.887 199 P CB 0.052 31.806 31.700 0.089 0.000 0.792 200 Q N 0.040 119.871 119.800 0.052 0.000 2.135 200 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 200 Q C 2.197 178.209 176.000 0.020 0.000 0.981 200 Q CA 2.285 58.116 55.803 0.047 0.000 0.856 200 Q CB -1.344 27.428 28.738 0.056 0.000 0.902 200 Q HN 0.211 nan 8.270 nan 0.000 0.425 201 G N 1.653 110.461 108.800 0.013 0.000 2.403 201 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.216 201 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.216 201 G C 1.533 176.405 174.900 -0.047 0.000 1.154 201 G CA 0.774 45.870 45.100 -0.006 0.000 0.784 201 G HN 0.355 nan 8.290 nan 0.000 0.538 202 I N 1.113 121.642 120.570 -0.069 0.000 2.163 202 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 202 I C 2.690 178.649 176.117 -0.263 0.000 1.085 202 I CA 1.457 62.653 61.300 -0.173 0.000 1.347 202 I CB -0.772 37.076 38.000 -0.253 0.000 1.044 202 I HN 0.352 nan 8.210 nan 0.000 0.408 203 E N 0.696 120.784 120.200 -0.187 0.000 2.058 203 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 203 E C 2.345 178.964 176.600 0.032 0.000 0.997 203 E CA 0.891 57.279 56.400 -0.020 0.000 0.801 203 E CB -0.310 29.477 29.700 0.144 0.000 0.746 203 E HN 0.401 nan 8.360 nan 0.000 0.450 204 R N 1.113 121.607 120.500 -0.010 0.000 2.080 204 R HA -0.142 4.197 4.340 -0.000 0.000 0.236 204 R C 2.617 178.888 176.300 -0.049 0.000 1.137 204 R CA 1.469 57.557 56.100 -0.020 0.000 0.943 204 R CB -0.794 29.489 30.300 -0.029 0.000 0.846 204 R HN 0.227 nan 8.270 nan 0.000 0.431 205 V N 0.467 120.312 119.914 -0.115 0.000 2.252 205 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 205 V C 1.930 177.909 176.094 -0.190 0.000 1.056 205 V CA 2.070 64.257 62.300 -0.187 0.000 1.022 205 V CB -0.574 31.012 31.823 -0.396 0.000 0.641 205 V HN 0.241 nan 8.190 nan 0.000 0.445 206 F N 1.061 121.015 119.950 0.006 0.000 2.325 206 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 206 F C 2.356 178.193 175.800 0.062 0.000 1.090 206 F CA 1.775 59.813 58.000 0.063 0.000 1.392 206 F CB -0.674 38.388 39.000 0.103 0.000 1.053 206 F HN 0.296 nan 8.300 nan 0.000 0.521 207 K N 0.811 121.309 120.400 0.164 0.000 2.025 207 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 207 K C 1.731 178.295 176.600 -0.059 0.000 1.049 207 K CA 1.810 58.145 56.287 0.080 0.000 0.933 207 K CB -0.269 32.266 32.500 0.059 0.000 0.714 207 K HN 0.207 nan 8.250 nan 0.000 0.438 208 E N -0.610 119.476 120.200 -0.189 0.000 2.076 208 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 208 E C 0.132 176.235 176.600 -0.829 0.000 0.979 208 E CA 0.952 57.019 56.400 -0.555 0.000 0.807 208 E CB 0.148 29.399 29.700 -0.749 0.000 0.761 208 E HN 0.441 nan 8.360 nan 0.000 0.454 209 Y N 0.227 120.508 120.300 -0.032 0.000 2.480 209 Y HA 0.209 4.759 4.550 -0.000 0.000 0.356 209 Y C -1.831 174.121 175.900 0.086 0.000 0.922 209 Y CA -2.175 55.914 58.100 -0.018 0.000 1.146 209 Y CB 0.610 39.012 38.460 -0.096 0.000 1.185 209 Y HN 0.033 nan 8.280 nan 0.000 0.624 210 P HA -0.274 nan 4.420 nan 0.000 0.219 210 P C 0.897 178.401 177.300 0.340 0.000 1.151 210 P CA 1.720 65.023 63.100 0.339 0.000 0.850 210 P CB 0.484 32.292 31.700 0.180 0.000 0.784 211 K N -0.337 120.204 120.400 0.235 0.000 2.525 211 K HA 0.060 4.380 4.320 -0.000 0.000 0.192 211 K C 1.050 177.773 176.600 0.205 0.000 1.029 211 K CA -0.034 56.363 56.287 0.183 0.000 1.029 211 K CB -0.179 32.384 32.500 0.106 0.000 0.814 211 K HN 0.178 nan 8.250 nan 0.000 0.503 212 V N -0.713 119.359 119.914 0.264 0.000 3.336 212 V HA 0.354 4.474 4.120 -0.000 0.000 0.304 212 V C -0.184 176.140 176.094 0.383 0.000 1.073 212 V CA -0.940 61.487 62.300 0.212 0.000 1.074 212 V CB 1.249 33.108 31.823 0.060 0.000 1.161 212 V HN 0.002 nan 8.190 nan 0.000 0.460 213 R N 2.221 122.901 120.500 0.300 0.000 2.711 213 R HA 0.760 5.100 4.340 -0.000 0.000 0.284 213 R C -0.501 175.996 176.300 0.327 0.000 0.968 213 R CA -0.493 55.808 56.100 0.336 0.000 0.924 213 R CB 1.835 32.282 30.300 0.245 0.000 1.162 213 R HN 0.982 nan 8.270 nan 0.000 0.465 214 M N 2.218 122.031 119.600 0.356 0.000 2.165 214 M HA 0.430 4.910 4.480 -0.000 0.000 0.283 214 M C -1.715 174.635 176.300 0.082 0.000 0.978 214 M CA -0.743 54.691 55.300 0.223 0.000 0.948 214 M CB 1.690 34.475 32.600 0.309 0.000 1.599 214 M HN 0.335 nan 8.290 nan 0.000 0.450 215 V N 3.658 123.547 119.914 -0.040 0.000 2.394 215 V HA 0.693 4.813 4.120 -0.000 0.000 0.282 215 V C 0.036 176.034 176.094 -0.159 0.000 1.031 215 V CA -0.334 61.929 62.300 -0.061 0.000 0.881 215 V CB 1.347 33.144 31.823 -0.044 0.000 0.982 215 V HN 0.949 nan 8.190 nan 0.000 0.451 216 T N 2.700 117.187 114.554 -0.112 0.000 2.864 216 T HA 0.721 5.071 4.350 -0.000 0.000 0.289 216 T C 0.420 175.069 174.700 -0.085 0.000 1.082 216 T CA 0.365 62.382 62.100 -0.138 0.000 1.009 216 T CB 2.070 70.869 68.868 -0.114 0.000 1.234 216 T HN 0.755 nan 8.240 nan 0.000 0.526 217 A N 0.527 123.298 122.820 -0.082 0.000 2.508 217 A HA 0.838 5.158 4.320 -0.000 0.000 0.250 217 A C 0.434 177.998 177.584 -0.033 0.000 1.208 217 A CA 0.581 52.586 52.037 -0.054 0.000 0.960 217 A CB 0.058 19.021 19.000 -0.062 0.000 1.099 217 A HN 1.429 nan 8.150 nan 0.000 0.542 218 A N -0.991 121.809 122.820 -0.032 0.000 2.590 218 A HA 0.554 4.874 4.320 -0.000 0.000 0.296 218 A C -1.602 175.981 177.584 -0.001 0.000 1.050 218 A CA -0.290 51.741 52.037 -0.010 0.000 0.697 218 A CB 0.572 19.569 19.000 -0.005 0.000 1.277 218 A HN 0.630 nan 8.150 nan 0.000 0.411 219 V N 2.253 122.177 119.914 0.016 0.000 2.487 219 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 219 V C -0.706 175.409 176.094 0.035 0.000 1.028 219 V CA -0.541 61.776 62.300 0.028 0.000 0.860 219 V CB 1.775 33.623 31.823 0.041 0.000 0.991 219 V HN 0.940 nan 8.190 nan 0.000 0.427 220 D N 1.941 122.365 120.400 0.041 0.000 2.440 220 D HA 0.504 5.144 4.640 -0.000 0.000 0.258 220 D C 0.963 177.293 176.300 0.049 0.000 1.092 220 D CA -0.620 53.408 54.000 0.046 0.000 1.016 220 D CB 1.252 42.084 40.800 0.054 0.000 1.141 220 D HN 0.172 nan 8.370 nan 0.000 0.552 221 I N -0.033 120.566 120.570 0.048 0.000 2.102 221 I HA -0.098 4.072 4.170 -0.000 0.000 0.228 221 I C 1.327 177.474 176.117 0.051 0.000 1.057 221 I CA 1.009 62.338 61.300 0.047 0.000 1.334 221 I CB -0.847 37.178 38.000 0.041 0.000 1.096 221 I HN 0.569 nan 8.210 nan 0.000 0.396 222 C N -0.977 118.354 119.300 0.052 0.000 3.205 222 C HA 0.805 5.265 4.460 -0.000 0.000 0.372 222 C C -0.005 175.024 174.990 0.064 0.000 1.892 222 C CA -1.237 57.813 59.018 0.054 0.000 1.516 222 C CB 1.382 29.149 27.740 0.045 0.000 2.371 222 C HN 0.358 nan 8.230 nan 0.000 0.468 223 L N 1.697 122.957 121.223 0.062 0.000 2.354 223 L HA 0.581 4.921 4.340 -0.000 0.000 0.264 223 L C -0.438 176.458 176.870 0.042 0.000 1.008 223 L CA -0.136 54.748 54.840 0.073 0.000 0.819 223 L CB 1.866 43.977 42.059 0.085 0.000 1.339 223 L HN 1.024 nan 8.230 nan 0.000 0.420 224 N N -0.327 118.393 118.700 0.033 0.000 2.538 224 N HA 0.169 4.909 4.740 -0.000 0.000 0.292 224 N C 0.576 175.980 175.510 -0.176 0.000 1.262 224 N CA 0.003 53.038 53.050 -0.025 0.000 0.976 224 N CB 0.840 39.343 38.487 0.027 0.000 1.161 224 N HN 0.545 nan 8.380 nan 0.000 0.598 225 S N -0.849 114.733 115.700 -0.198 0.000 2.474 225 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 225 S C 1.463 175.652 174.600 -0.686 0.000 0.997 225 S CA 0.551 58.540 58.200 -0.353 0.000 0.949 225 S CB -0.254 62.834 63.200 -0.186 0.000 0.766 225 S HN 0.604 nan 8.310 nan 0.000 0.517 226 R N -0.571 119.677 120.500 -0.419 0.000 2.317 226 R HA 0.278 4.618 4.340 -0.000 0.000 0.208 226 R C -0.606 175.510 176.300 -0.306 0.000 0.914 226 R CA 0.075 55.993 56.100 -0.302 0.000 1.060 226 R CB -0.419 29.964 30.300 0.139 0.000 1.015 226 R HN 0.525 nan 8.270 nan 0.000 0.498 227 Y N -4.055 116.223 120.300 -0.037 0.000 4.366 227 Y HA -0.310 4.240 4.550 -0.000 0.000 0.236 227 Y C -0.903 174.884 175.900 -0.188 0.000 1.142 227 Y CA -0.123 57.912 58.100 -0.108 0.000 2.024 227 Y CB -2.931 35.441 38.460 -0.147 0.000 1.621 227 Y HN 0.017 nan 8.280 nan 0.000 0.694 228 Y N 0.672 121.026 120.300 0.090 0.000 2.326 228 Y HA 0.515 5.065 4.550 -0.000 0.000 0.337 228 Y C 1.008 176.950 175.900 0.070 0.000 1.023 228 Y CA -1.508 56.644 58.100 0.087 0.000 1.143 228 Y CB 0.585 39.081 38.460 0.060 0.000 1.183 228 Y HN 0.029 nan 8.280 nan 0.000 0.485 229 I N 4.561 125.270 120.570 0.232 0.000 2.775 229 I HA 0.089 4.259 4.170 -0.000 0.000 0.290 229 I C 0.092 176.297 176.117 0.147 0.000 1.203 229 I CA 0.218 61.612 61.300 0.158 0.000 1.433 229 I CB 0.174 38.256 38.000 0.137 0.000 1.354 229 I HN 0.354 nan 8.210 nan 0.000 0.579 230 V N 7.147 127.123 119.914 0.103 0.000 2.914 230 V HA 0.493 4.613 4.120 -0.000 0.000 0.314 230 V C -2.052 174.080 176.094 0.064 0.000 1.084 230 V CA -1.630 60.718 62.300 0.080 0.000 0.963 230 V CB 2.094 33.956 31.823 0.065 0.000 1.025 230 V HN 0.572 nan 8.190 nan 0.000 0.432 231 P HA 0.147 nan 4.420 nan 0.000 0.225 231 P C 0.967 178.305 177.300 0.064 0.000 1.148 231 P CA 1.677 64.806 63.100 0.050 0.000 0.779 231 P CB -0.480 31.243 31.700 0.039 0.000 0.780 232 G N 0.672 109.521 108.800 0.081 0.000 2.622 232 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.272 232 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.272 232 G C 0.351 175.323 174.900 0.120 0.000 1.308 232 G CA 0.070 45.236 45.100 0.110 0.000 0.919 232 G HN 0.348 nan 8.290 nan 0.000 0.565 233 I N 1.077 121.746 120.570 0.164 0.000 4.526 233 I HA 0.443 4.613 4.170 -0.000 0.000 0.330 233 I C 1.491 177.708 176.117 0.167 0.000 1.323 233 I CA 2.162 63.585 61.300 0.205 0.000 1.218 233 I CB -0.466 37.722 38.000 0.314 0.000 1.233 233 I HN 2.318 nan 8.210 nan 0.000 0.430 234 G N 1.774 110.646 108.800 0.120 0.000 2.508 234 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 234 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 234 G C -0.512 174.472 174.900 0.140 0.000 1.287 234 G CA -0.052 45.038 45.100 -0.017 0.000 0.916 234 G HN 0.282 nan 8.290 nan 0.000 0.574 235 D N 0.429 120.878 120.400 0.081 0.000 2.336 235 D HA 0.398 5.038 4.640 -0.000 0.000 0.249 235 D C 1.204 177.620 176.300 0.194 0.000 1.213 235 D CA -0.221 53.924 54.000 0.242 0.000 0.870 235 D CB 0.602 41.522 40.800 0.200 0.000 1.076 235 D HN 0.270 nan 8.370 nan 0.000 0.483 236 F N 3.728 123.783 119.950 0.176 0.000 2.051 236 F HA -0.074 4.453 4.527 -0.000 0.000 0.296 236 F C 2.243 178.152 175.800 0.181 0.000 1.122 236 F CA 2.145 60.261 58.000 0.194 0.000 1.201 236 F CB -0.327 38.793 39.000 0.199 0.000 0.978 236 F HN 0.500 nan 8.300 nan 0.000 0.472 237 G N -0.245 108.781 108.800 0.376 0.000 2.513 237 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.219 237 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.219 237 G C 1.334 176.410 174.900 0.294 0.000 1.160 237 G CA 1.355 46.698 45.100 0.404 0.000 0.767 237 G HN 0.359 nan 8.290 nan 0.000 0.571 238 D N -0.041 120.449 120.400 0.151 0.000 2.144 238 D HA -0.023 4.617 4.640 -0.000 0.000 0.200 238 D C 2.709 178.959 176.300 -0.083 0.000 0.978 238 D CA 0.429 54.469 54.000 0.066 0.000 0.833 238 D CB -0.161 40.655 40.800 0.026 0.000 0.961 238 D HN 0.177 nan 8.370 nan 0.000 0.470 239 R N -0.322 120.015 120.500 -0.272 0.000 2.066 239 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 239 R C 2.291 178.197 176.300 -0.656 0.000 1.131 239 R CA 0.716 56.410 56.100 -0.676 0.000 0.955 239 R CB -0.762 28.796 30.300 -1.238 0.000 0.851 239 R HN 0.323 nan 8.270 nan 0.000 0.432 240 Y N 0.315 120.245 120.300 -0.617 0.000 2.163 240 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 240 Y C 1.695 177.358 175.900 -0.394 0.000 1.136 240 Y CA 1.642 59.476 58.100 -0.443 0.000 1.147 240 Y CB -0.214 37.865 38.460 -0.636 0.000 0.987 240 Y HN -0.110 nan 8.280 nan 0.000 0.509 241 F N -0.001 119.997 119.950 0.080 0.000 2.797 241 F HA 0.267 4.793 4.527 -0.000 0.000 0.302 241 F C 1.674 177.449 175.800 -0.043 0.000 1.130 241 F CA 0.663 58.681 58.000 0.031 0.000 1.387 241 F CB -0.320 38.743 39.000 0.105 0.000 1.107 241 F HN 0.114 nan 8.300 nan 0.000 0.577 242 G N 1.296 110.119 108.800 0.039 0.000 2.289 242 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 242 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 242 G C 0.455 175.370 174.900 0.024 0.000 1.089 242 G CA 0.518 45.611 45.100 -0.011 0.000 0.939 242 G HN 0.451 nan 8.290 nan 0.000 0.499 243 T N -3.055 111.524 114.554 0.041 0.000 3.331 243 T HA 0.605 4.955 4.350 -0.000 0.000 0.282 243 T C 1.103 175.811 174.700 0.015 0.000 1.010 243 T CA 0.191 62.312 62.100 0.035 0.000 0.928 243 T CB 0.431 69.333 68.868 0.058 0.000 1.154 243 T HN 0.368 nan 8.240 nan 0.000 0.516 244 M N 0.000 119.591 119.600 -0.015 0.000 2.572 244 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 244 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 244 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411