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 4fbp_1_B DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EQGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGSXXXXXX XXXKLDVLSN DLVINVLKSS FATCVLVTEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR NVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.535 175.510 0.042 0.000 1.280 9 N CA 0.000 53.069 53.050 0.032 0.000 0.885 9 N CB 0.000 38.508 38.487 0.034 0.000 1.341 10 I N 2.785 123.382 120.570 0.045 0.000 2.618 10 I HA 0.016 nan 4.170 nan 0.000 0.284 10 I C -1.701 174.466 176.117 0.084 0.000 1.146 10 I CA 0.113 61.448 61.300 0.059 0.000 1.425 10 I CB 0.906 38.937 38.000 0.052 0.000 1.383 10 I HN -0.103 8.131 8.210 0.040 0.000 0.562 11 V N 7.410 127.392 119.914 0.112 0.000 2.444 11 V HA 0.291 nan 4.120 nan 0.000 0.294 11 V C -0.748 175.478 176.094 0.220 0.000 1.022 11 V CA -0.768 61.634 62.300 0.171 0.000 0.850 11 V CB 1.750 33.694 31.823 0.202 0.000 0.992 11 V HN 0.345 8.596 8.190 0.101 0.000 0.426 12 T N 3.260 117.941 114.554 0.211 0.000 2.927 12 T HA 0.609 nan 4.350 nan 0.000 0.281 12 T C 0.461 175.297 174.700 0.228 0.000 0.998 12 T CA -1.312 60.913 62.100 0.209 0.000 1.019 12 T CB 2.121 71.064 68.868 0.125 0.000 1.061 12 T HN -0.010 8.339 8.240 0.182 0.000 0.518 13 L N 1.492 122.752 121.223 0.062 0.000 2.083 13 L HA -0.256 nan 4.340 nan 0.000 0.209 13 L C 1.102 177.943 176.870 -0.048 0.000 1.083 13 L CA 3.722 58.379 54.840 -0.304 0.000 0.752 13 L CB -0.201 41.445 42.059 -0.688 0.000 0.899 13 L HN 0.544 8.846 8.230 0.121 0.000 0.433 14 T N 0.922 115.478 114.554 0.002 0.000 2.684 14 T HA -0.462 nan 4.350 nan 0.000 0.267 14 T C 2.066 176.788 174.700 0.038 0.000 1.036 14 T CA 4.774 66.880 62.100 0.010 0.000 1.148 14 T CB -0.723 68.155 68.868 0.017 0.000 0.863 14 T HN 0.050 8.300 8.240 0.017 0.000 0.436 15 R N 1.713 122.260 120.500 0.078 0.000 2.070 15 R HA -0.351 nan 4.340 nan 0.000 0.233 15 R C 1.593 177.948 176.300 0.090 0.000 1.137 15 R CA 3.245 59.393 56.100 0.080 0.000 0.945 15 R CB -0.129 30.234 30.300 0.105 0.000 0.845 15 R HN -0.510 7.816 8.270 0.094 0.000 0.430 16 F N -0.279 119.700 119.950 0.047 0.000 2.063 16 F HA -0.470 nan 4.527 nan 0.000 0.298 16 F C 1.831 177.642 175.800 0.020 0.000 1.109 16 F CA 3.904 61.947 58.000 0.073 0.000 1.212 16 F CB -0.046 39.067 39.000 0.187 0.000 0.973 16 F HN -0.134 8.365 8.300 0.333 0.000 0.480 17 V N -0.789 119.124 119.914 -0.000 0.000 2.287 17 V HA -0.568 nan 4.120 nan 0.000 0.248 17 V C 1.872 177.876 176.094 -0.150 0.000 1.053 17 V CA 4.755 67.001 62.300 -0.090 0.000 1.027 17 V CB -0.727 31.076 31.823 -0.034 0.000 0.646 17 V HN 0.298 8.571 8.190 0.139 0.000 0.447 18 M N -0.769 118.773 119.600 -0.097 0.000 2.117 18 M HA -0.420 nan 4.480 nan 0.000 0.262 18 M C 1.853 178.092 176.300 -0.101 0.000 1.065 18 M CA 2.837 58.089 55.300 -0.079 0.000 1.114 18 M CB -0.466 32.108 32.600 -0.043 0.000 1.361 18 M HN -0.474 7.772 8.290 -0.059 0.008 0.408 19 E N -0.377 119.744 120.200 -0.132 0.000 2.031 19 E HA -0.423 nan 4.350 nan 0.000 0.193 19 E C 2.417 178.908 176.600 -0.181 0.000 0.994 19 E CA 3.342 59.661 56.400 -0.136 0.000 0.800 19 E CB -0.144 29.473 29.700 -0.138 0.000 0.752 19 E HN -0.005 8.278 8.360 -0.128 0.000 0.447 20 Q N -1.991 117.623 119.800 -0.311 0.000 2.181 20 Q HA -0.269 nan 4.340 nan 0.000 0.205 20 Q C 2.996 178.906 176.000 -0.151 0.000 0.980 20 Q CA 2.511 58.145 55.803 -0.281 0.000 0.862 20 Q CB -0.582 27.895 28.738 -0.436 0.000 0.905 20 Q HN -0.001 8.012 8.270 -0.429 0.000 0.429 21 G N -1.130 107.592 108.800 -0.130 0.000 2.404 21 G HA2 -0.353 nan 3.960 nan 0.000 0.215 21 G HA3 -0.353 nan 3.960 nan 0.000 0.215 21 G C 1.202 176.071 174.900 -0.052 0.000 1.174 21 G CA 1.634 46.690 45.100 -0.073 0.000 0.780 21 G HN 0.286 8.470 8.290 -0.162 0.009 0.537 22 R N 1.133 121.598 120.500 -0.058 0.000 2.091 22 R HA -0.286 nan 4.340 nan 0.000 0.238 22 R C 2.602 178.881 176.300 -0.035 0.000 1.136 22 R CA 3.086 59.161 56.100 -0.040 0.000 0.959 22 R CB -0.170 30.106 30.300 -0.041 0.000 0.856 22 R HN -0.358 7.798 8.270 -0.074 0.069 0.437 23 K N -2.494 117.878 120.400 -0.047 0.000 2.155 23 K HA -0.100 nan 4.320 nan 0.000 0.203 23 K C 1.532 178.118 176.600 -0.022 0.000 1.052 23 K CA 2.452 58.719 56.287 -0.035 0.000 0.948 23 K CB 0.147 32.621 32.500 -0.045 0.000 0.728 23 K HN -0.216 7.994 8.250 -0.067 0.000 0.448 24 A N -3.209 119.597 122.820 -0.024 0.000 2.251 24 A HA 0.034 nan 4.320 nan 0.000 0.209 24 A C -0.261 177.325 177.584 0.003 0.000 1.187 24 A CA -0.391 51.643 52.037 -0.005 0.000 0.823 24 A CB -0.352 18.647 19.000 -0.001 0.000 0.846 24 A HN -0.400 7.643 8.150 -0.039 0.084 0.486 25 R N -2.821 117.676 120.500 -0.004 0.000 3.333 25 R HA -0.398 nan 4.340 nan 0.000 0.256 25 R C 0.132 176.438 176.300 0.011 0.000 1.010 25 R CA 0.498 56.599 56.100 0.001 0.000 0.680 25 R CB -3.403 26.899 30.300 0.003 0.000 1.102 25 R HN -0.444 7.636 8.270 -0.014 0.182 0.440 26 G N -2.068 106.739 108.800 0.012 0.000 2.537 26 G HA2 0.065 nan 3.960 nan 0.000 0.273 26 G HA3 0.065 nan 3.960 nan 0.000 0.273 26 G C 0.658 175.572 174.900 0.024 0.000 1.189 26 G CA -0.149 44.968 45.100 0.029 0.000 0.881 26 G HN -0.465 7.826 8.290 0.001 0.000 0.535 27 T N -2.980 111.595 114.554 0.036 0.000 3.284 27 T HA 0.054 nan 4.350 nan 0.000 0.252 27 T C 1.321 176.036 174.700 0.024 0.000 1.144 27 T CA -0.314 61.802 62.100 0.027 0.000 1.021 27 T CB -0.627 68.260 68.868 0.031 0.000 0.984 27 T HN 0.336 8.606 8.240 0.051 0.000 0.545 28 G N 1.601 110.415 108.800 0.023 0.000 2.184 28 G HA2 -0.428 nan 3.960 nan 0.000 0.264 28 G HA3 -0.428 nan 3.960 nan 0.000 0.264 28 G C 0.478 175.397 174.900 0.032 0.000 0.975 28 G CA 0.286 45.394 45.100 0.013 0.000 0.642 28 G HN 0.040 8.224 8.290 0.020 0.118 0.536 29 E N 0.866 121.112 120.200 0.077 0.000 2.047 29 E HA -0.303 nan 4.350 nan 0.000 0.191 29 E C 1.176 177.834 176.600 0.097 0.000 0.987 29 E CA 2.612 59.088 56.400 0.127 0.000 0.799 29 E CB -0.079 29.748 29.700 0.213 0.000 0.752 29 E HN -0.467 7.881 8.360 0.084 0.063 0.449 30 M N -1.921 117.717 119.600 0.064 0.000 2.108 30 M HA -0.273 nan 4.480 nan 0.000 0.261 30 M C 1.737 177.962 176.300 -0.124 0.000 1.066 30 M CA 4.040 59.253 55.300 -0.145 0.000 1.107 30 M CB -0.538 31.976 32.600 -0.142 0.000 1.356 30 M HN 0.332 8.712 8.290 0.151 0.000 0.406 31 T N 0.636 115.150 114.554 -0.067 0.000 2.720 31 T HA -0.378 nan 4.350 nan 0.000 0.268 31 T C 2.569 177.230 174.700 -0.065 0.000 1.037 31 T CA 4.395 66.455 62.100 -0.068 0.000 1.144 31 T CB -0.926 67.913 68.868 -0.048 0.000 0.864 31 T HN 0.098 8.317 8.240 -0.036 0.000 0.444 32 Q N 0.990 120.767 119.800 -0.040 0.000 2.046 32 Q HA -0.259 nan 4.340 nan 0.000 0.200 32 Q C 2.289 178.259 176.000 -0.050 0.000 0.975 32 Q CA 2.898 58.685 55.803 -0.027 0.000 0.836 32 Q CB -0.559 28.188 28.738 0.015 0.000 0.896 32 Q HN -0.542 7.715 8.270 -0.021 0.000 0.428 33 L N 0.833 122.012 121.223 -0.072 0.000 2.012 33 L HA -0.311 nan 4.340 nan 0.000 0.210 33 L C 1.983 178.746 176.870 -0.179 0.000 1.073 33 L CA 3.238 58.004 54.840 -0.123 0.000 0.748 33 L CB -0.431 41.519 42.059 -0.182 0.000 0.891 33 L HN -0.143 8.053 8.230 -0.057 0.000 0.431 34 L N -2.342 118.769 121.223 -0.187 0.000 2.131 34 L HA -0.423 nan 4.340 nan 0.000 0.210 34 L C 2.099 178.855 176.870 -0.190 0.000 1.092 34 L CA 3.081 57.796 54.840 -0.209 0.000 0.759 34 L CB -0.746 41.216 42.059 -0.163 0.000 0.903 34 L HN 0.346 8.473 8.230 -0.171 0.000 0.435 35 N N -0.445 118.174 118.700 -0.134 0.000 2.216 35 N HA -0.280 nan 4.740 nan 0.000 0.183 35 N C 2.449 177.896 175.510 -0.105 0.000 1.017 35 N CA 3.412 56.399 53.050 -0.104 0.000 0.861 35 N CB -0.019 38.428 38.487 -0.066 0.000 0.986 35 N HN 0.058 8.262 8.380 -0.115 0.107 0.428 36 S N 1.813 117.446 115.700 -0.112 0.000 2.383 36 S HA -0.244 nan 4.470 nan 0.000 0.227 36 S C 1.813 176.310 174.600 -0.171 0.000 1.026 36 S CA 3.779 61.911 58.200 -0.114 0.000 0.981 36 S CB -0.178 62.962 63.200 -0.100 0.000 0.818 36 S HN -0.067 8.108 8.310 -0.106 0.072 0.472 37 L N 1.520 122.590 121.223 -0.254 0.000 2.012 37 L HA -0.265 nan 4.340 nan 0.000 0.210 37 L C 1.770 178.485 176.870 -0.259 0.000 1.073 37 L CA 2.606 57.229 54.840 -0.361 0.000 0.748 37 L CB -1.446 40.248 42.059 -0.609 0.000 0.891 37 L HN 0.249 8.325 8.230 -0.256 0.000 0.431 38 C N -0.727 118.442 119.300 -0.218 0.000 2.393 38 C HA -0.506 nan 4.460 nan 0.000 0.276 38 C C 1.899 176.903 174.990 0.023 0.000 1.215 38 C CA 4.402 63.356 59.018 -0.106 0.000 1.743 38 C CB -1.759 25.915 27.740 -0.110 0.000 2.044 38 C HN -0.269 7.817 8.230 -0.240 0.000 0.464 39 T N 1.720 116.264 114.554 -0.017 0.000 2.803 39 T HA -0.395 nan 4.350 nan 0.000 0.269 39 T C 1.841 176.534 174.700 -0.011 0.000 1.052 39 T CA 5.185 67.283 62.100 -0.004 0.000 1.136 39 T CB -0.558 68.294 68.868 -0.027 0.000 0.864 39 T HN -0.159 8.051 8.240 -0.050 0.000 0.467 40 A N 0.957 123.747 122.820 -0.051 0.000 1.897 40 A HA -0.122 nan 4.320 nan 0.000 0.215 40 A C 1.705 179.289 177.584 0.000 0.000 1.181 40 A CA 3.230 55.230 52.037 -0.062 0.000 0.620 40 A CB -0.753 18.165 19.000 -0.137 0.000 0.821 40 A HN -0.158 7.815 8.150 -0.085 0.126 0.443 41 V N -0.362 119.581 119.914 0.049 0.000 2.358 41 V HA -0.523 nan 4.120 nan 0.000 0.246 41 V C 2.073 178.294 176.094 0.211 0.000 1.047 41 V CA 4.741 67.156 62.300 0.192 0.000 1.035 41 V CB -1.135 30.818 31.823 0.217 0.000 0.658 41 V HN 0.347 8.538 8.190 0.001 0.000 0.452 42 K N -0.760 119.741 120.400 0.170 0.000 2.026 42 K HA -0.396 nan 4.320 nan 0.000 0.208 42 K C 2.013 178.614 176.600 0.001 0.000 1.048 42 K CA 3.902 60.233 56.287 0.073 0.000 0.929 42 K CB -0.316 32.203 32.500 0.032 0.000 0.713 42 K HN -0.224 8.131 8.250 0.175 0.000 0.439 43 A N -0.734 122.081 122.820 -0.009 0.000 1.933 43 A HA -0.204 nan 4.320 nan 0.000 0.218 43 A C 2.369 179.910 177.584 -0.070 0.000 1.175 43 A CA 2.969 54.983 52.037 -0.039 0.000 0.628 43 A CB -0.785 18.193 19.000 -0.037 0.000 0.814 43 A HN -0.252 7.901 8.150 0.006 0.000 0.444 44 I N -1.724 118.799 120.570 -0.080 0.000 2.286 44 I HA -0.503 nan 4.170 nan 0.000 0.245 44 I C 1.773 177.665 176.117 -0.374 0.000 1.104 44 I CA 3.913 65.106 61.300 -0.178 0.000 1.397 44 I CB -0.204 37.726 38.000 -0.116 0.000 1.072 44 I HN 0.025 8.136 8.210 -0.031 0.081 0.417 45 S N 0.207 115.679 115.700 -0.379 0.000 2.374 45 S HA -0.414 nan 4.470 nan 0.000 0.227 45 S C 2.380 176.858 174.600 -0.204 0.000 1.037 45 S CA 4.430 62.404 58.200 -0.377 0.000 1.024 45 S CB -0.150 63.043 63.200 -0.011 0.000 0.861 45 S HN 0.380 8.590 8.310 -0.166 0.000 0.456 46 T N 2.748 117.226 114.554 -0.126 0.000 2.746 46 T HA -0.280 nan 4.350 nan 0.000 0.267 46 T C 1.270 175.917 174.700 -0.088 0.000 1.039 46 T CA 4.631 66.680 62.100 -0.085 0.000 1.142 46 T CB -0.471 68.358 68.868 -0.064 0.000 0.866 46 T HN -0.295 7.880 8.240 -0.110 0.000 0.444 47 A N 0.466 123.221 122.820 -0.108 0.000 1.898 47 A HA -0.121 nan 4.320 nan 0.000 0.216 47 A C 2.369 179.893 177.584 -0.099 0.000 1.181 47 A CA 2.966 54.950 52.037 -0.088 0.000 0.620 47 A CB -0.802 18.147 19.000 -0.085 0.000 0.819 47 A HN -0.524 7.551 8.150 -0.125 0.000 0.442 48 V N 0.458 120.269 119.914 -0.172 0.000 2.332 48 V HA -0.464 nan 4.120 nan 0.000 0.248 48 V C 2.140 178.190 176.094 -0.073 0.000 1.055 48 V CA 4.105 66.318 62.300 -0.144 0.000 1.038 48 V CB -0.802 30.853 31.823 -0.280 0.000 0.651 48 V HN 0.358 8.394 8.190 -0.257 0.000 0.450 49 R N -3.246 117.210 120.500 -0.074 0.000 2.357 49 R HA -0.195 nan 4.340 nan 0.000 0.202 49 R C 0.030 176.315 176.300 -0.025 0.000 1.047 49 R CA 0.369 56.447 56.100 -0.036 0.000 1.034 49 R CB -0.262 30.017 30.300 -0.035 0.000 0.875 49 R HN -0.273 7.930 8.270 -0.111 0.000 0.473 50 K N -5.728 114.658 120.400 -0.023 0.000 3.230 50 K HA -0.338 nan 4.320 nan 0.000 0.285 50 K C -0.827 175.774 176.600 0.003 0.000 1.196 50 K CA 0.363 56.647 56.287 -0.005 0.000 0.838 50 K CB -3.323 29.174 32.500 -0.006 0.000 1.262 50 K HN -0.368 7.670 8.250 -0.035 0.190 0.492 51 A N -1.246 121.571 122.820 -0.005 0.000 2.476 51 A HA 0.012 nan 4.320 nan 0.000 0.275 51 A C 0.620 178.219 177.584 0.024 0.000 1.133 51 A CA 1.649 53.688 52.037 0.004 0.000 0.797 51 A CB -1.125 17.868 19.000 -0.012 0.000 1.081 51 A HN -0.473 7.634 8.150 -0.019 0.032 0.510 52 G N 3.270 112.105 108.800 0.059 0.000 2.163 52 G HA2 -0.348 nan 3.960 nan 0.000 0.213 52 G HA3 -0.348 nan 3.960 nan 0.000 0.213 52 G C 0.729 175.718 174.900 0.149 0.000 0.991 52 G CA -0.261 44.910 45.100 0.118 0.000 0.653 52 G HN 0.115 8.437 8.290 0.053 0.000 0.518 53 I N 0.255 120.892 120.570 0.112 0.000 2.361 53 I HA -0.398 nan 4.170 nan 0.000 0.251 53 I C 1.164 177.429 176.117 0.246 0.000 1.133 53 I CA 2.836 64.238 61.300 0.170 0.000 1.413 53 I CB -1.129 36.943 38.000 0.120 0.000 1.073 53 I HN -0.127 8.125 8.210 0.070 0.000 0.424 54 A N -0.078 122.822 122.820 0.134 0.000 1.971 54 A HA -0.451 nan 4.320 nan 0.000 0.222 54 A C 2.016 179.623 177.584 0.037 0.000 1.182 54 A CA 3.154 55.237 52.037 0.077 0.000 0.649 54 A CB -1.227 17.758 19.000 -0.025 0.000 0.818 54 A HN 0.315 8.502 8.150 0.087 0.015 0.458 55 H N -1.695 117.431 119.070 0.094 0.000 2.387 55 H HA -0.222 nan 4.556 nan 0.000 0.299 55 H C 2.823 178.175 175.328 0.041 0.000 1.090 55 H CA 4.006 60.088 56.048 0.056 0.000 1.332 55 H CB -0.089 29.692 29.762 0.031 0.000 1.386 55 H HN -0.579 7.815 8.280 0.234 0.026 0.516 56 L N -0.558 120.750 121.223 0.143 0.000 2.201 56 L HA -0.314 nan 4.340 nan 0.000 0.212 56 L C 1.098 177.814 176.870 -0.256 0.000 1.105 56 L CA 2.753 57.580 54.840 -0.020 0.000 0.775 56 L CB 0.043 42.103 42.059 0.002 0.000 0.913 56 L HN -0.112 8.144 8.230 0.212 0.101 0.440 57 Y N -2.364 117.930 120.300 -0.010 0.000 2.495 57 Y HA -0.011 nan 4.550 nan 0.000 0.293 57 Y C 0.474 176.349 175.900 -0.041 0.000 1.186 57 Y CA -0.097 57.988 58.100 -0.024 0.000 1.266 57 Y CB -0.808 37.635 38.460 -0.028 0.000 1.101 57 Y HN -0.551 7.754 8.280 0.268 0.136 0.517 58 G N -1.180 107.604 108.800 -0.026 0.000 2.160 58 G HA2 -0.481 nan 3.960 nan 0.000 0.251 58 G HA3 -0.481 nan 3.960 nan 0.000 0.251 58 G C 0.911 175.781 174.900 -0.050 0.000 1.008 58 G CA 0.356 45.436 45.100 -0.034 0.000 0.724 58 G HN -0.326 7.769 8.290 -0.041 0.170 0.514 59 I N -0.413 120.091 120.570 -0.110 0.000 2.530 59 I HA -0.305 nan 4.170 nan 0.000 0.257 59 I C -0.440 175.597 176.117 -0.133 0.000 1.179 59 I CA 2.457 63.666 61.300 -0.152 0.000 1.440 59 I CB 0.073 37.908 38.000 -0.273 0.000 1.087 59 I HN -0.515 7.589 8.210 -0.108 0.040 0.440 60 A N -2.817 119.937 122.820 -0.111 0.000 2.606 60 A HA 0.204 nan 4.320 nan 0.000 0.290 60 A C -0.692 176.898 177.584 0.009 0.000 1.174 60 A CA -0.683 51.345 52.037 -0.016 0.000 0.958 60 A CB 0.299 19.348 19.000 0.082 0.000 1.194 60 A HN -0.085 7.945 8.150 -0.108 0.055 0.526 61 G N -1.363 107.432 108.800 -0.008 0.000 2.655 61 G HA2 -0.261 nan 3.960 nan 0.000 0.680 61 G HA3 -0.261 nan 3.960 nan 0.000 0.680 61 G C -1.140 173.759 174.900 -0.001 0.000 1.302 61 G CA -0.546 44.553 45.100 -0.002 0.000 0.872 61 G HN -0.303 7.792 8.290 -0.026 0.179 0.540 73 L N 4.904 126.135 121.223 0.013 0.000 2.046 73 L HA -0.251 nan 4.340 nan 0.000 0.208 73 L C 0.504 177.383 176.870 0.015 0.000 1.077 73 L CA 2.411 57.255 54.840 0.007 0.000 0.747 73 L CB -0.357 41.706 42.059 0.006 0.000 0.896 73 L HN 0.335 8.575 8.230 0.017 0.000 0.432 74 D N -1.927 118.488 120.400 0.025 0.000 2.103 74 D HA -0.357 nan 4.640 nan 0.000 0.190 74 D C 2.306 178.626 176.300 0.035 0.000 0.997 74 D CA 3.344 57.365 54.000 0.034 0.000 0.833 74 D CB -1.399 39.418 40.800 0.029 0.000 0.961 74 D HN 0.212 8.596 8.370 0.024 0.000 0.447 75 V N 1.053 120.981 119.914 0.024 0.000 2.233 75 V HA -0.294 nan 4.120 nan 0.000 0.247 75 V C 2.459 178.568 176.094 0.025 0.000 1.050 75 V CA 2.963 65.277 62.300 0.023 0.000 1.010 75 V CB -0.631 31.201 31.823 0.014 0.000 0.637 75 V HN -0.334 7.868 8.190 0.020 0.000 0.444 76 L N -1.735 119.497 121.223 0.015 0.000 2.079 76 L HA -0.414 nan 4.340 nan 0.000 0.210 76 L C 1.789 178.665 176.870 0.010 0.000 1.081 76 L CA 3.557 58.401 54.840 0.007 0.000 0.752 76 L CB -0.499 41.558 42.059 -0.002 0.000 0.896 76 L HN -0.209 8.028 8.230 0.013 0.000 0.433 77 S N -0.548 115.164 115.700 0.021 0.000 2.402 77 S HA -0.373 nan 4.470 nan 0.000 0.229 77 S C 2.034 176.672 174.600 0.065 0.000 1.021 77 S CA 4.505 62.723 58.200 0.031 0.000 0.974 77 S CB -0.655 62.574 63.200 0.048 0.000 0.800 77 S HN 0.341 8.569 8.310 0.023 0.095 0.484 78 N N 1.634 120.390 118.700 0.093 0.000 2.058 78 N HA -0.274 nan 4.740 nan 0.000 0.191 78 N C 1.555 177.132 175.510 0.112 0.000 1.037 78 N CA 3.254 56.401 53.050 0.160 0.000 0.848 78 N CB -0.024 38.530 38.487 0.113 0.000 1.021 78 N HN -0.245 8.064 8.380 0.070 0.113 0.422 79 D N 0.152 120.585 120.400 0.055 0.000 2.178 79 D HA -0.230 nan 4.640 nan 0.000 0.202 79 D C 2.773 179.068 176.300 -0.008 0.000 0.974 79 D CA 3.245 57.259 54.000 0.024 0.000 0.841 79 D CB -0.335 40.473 40.800 0.013 0.000 0.953 79 D HN 0.039 8.437 8.370 0.048 0.000 0.478 80 L N -0.599 120.613 121.223 -0.019 0.000 2.093 80 L HA -0.313 nan 4.340 nan 0.000 0.208 80 L C 2.164 178.977 176.870 -0.096 0.000 1.085 80 L CA 3.325 58.136 54.840 -0.048 0.000 0.755 80 L CB 0.019 42.052 42.059 -0.044 0.000 0.904 80 L HN 0.169 8.396 8.230 -0.005 0.000 0.435 81 V N -0.016 119.814 119.914 -0.140 0.000 2.323 81 V HA -0.433 nan 4.120 nan 0.000 0.244 81 V C 1.939 177.841 176.094 -0.320 0.000 1.041 81 V CA 4.456 66.555 62.300 -0.335 0.000 1.025 81 V CB -0.628 30.790 31.823 -0.675 0.000 0.656 81 V HN -0.349 7.794 8.190 -0.079 0.000 0.451 82 I N -0.418 120.054 120.570 -0.165 0.000 2.142 82 I HA -0.679 nan 4.170 nan 0.000 0.240 82 I C 1.613 177.688 176.117 -0.070 0.000 1.078 82 I CA 4.852 66.117 61.300 -0.058 0.000 1.343 82 I CB -0.297 37.742 38.000 0.065 0.000 1.046 82 I HN -0.052 8.109 8.210 -0.082 0.000 0.405 83 N N -0.334 118.332 118.700 -0.058 0.000 2.120 83 N HA -0.272 nan 4.740 nan 0.000 0.188 83 N C 2.657 178.127 175.510 -0.067 0.000 1.024 83 N CA 3.945 56.962 53.050 -0.055 0.000 0.852 83 N CB 0.119 38.583 38.487 -0.039 0.000 1.003 83 N HN -0.454 7.896 8.380 -0.050 0.000 0.424 84 V N 0.977 120.842 119.914 -0.082 0.000 2.358 84 V HA -0.293 nan 4.120 nan 0.000 0.246 84 V C 1.347 177.383 176.094 -0.096 0.000 1.047 84 V CA 3.738 65.989 62.300 -0.081 0.000 1.035 84 V CB -0.709 31.057 31.823 -0.094 0.000 0.658 84 V HN -0.525 7.610 8.190 -0.091 0.000 0.452 85 L N -3.290 117.852 121.223 -0.135 0.000 2.083 85 L HA -0.365 nan 4.340 nan 0.000 0.209 85 L C 2.634 179.451 176.870 -0.089 0.000 1.083 85 L CA 2.824 57.589 54.840 -0.125 0.000 0.752 85 L CB -0.481 41.479 42.059 -0.166 0.000 0.899 85 L HN -0.069 8.060 8.230 -0.167 0.000 0.433 86 K N 0.187 120.527 120.400 -0.099 0.000 2.057 86 K HA -0.354 nan 4.320 nan 0.000 0.207 86 K C 2.538 179.007 176.600 -0.218 0.000 1.049 86 K CA 3.614 59.816 56.287 -0.142 0.000 0.931 86 K CB -0.175 32.249 32.500 -0.126 0.000 0.714 86 K HN 0.254 8.447 8.250 -0.095 0.000 0.440 87 S N -2.635 112.992 115.700 -0.122 0.000 2.653 87 S HA -0.147 nan 4.470 nan 0.000 0.233 87 S C 0.307 175.007 174.600 0.167 0.000 0.970 87 S CA 2.109 60.294 58.200 -0.026 0.000 0.947 87 S CB -0.531 62.689 63.200 0.034 0.000 0.771 87 S HN -0.165 8.093 8.310 -0.088 0.000 0.538 88 S N 0.124 115.888 115.700 0.107 0.000 2.517 88 S HA -0.000 nan 4.470 nan 0.000 0.214 88 S C 0.530 175.362 174.600 0.387 0.000 0.991 88 S CA 0.538 58.861 58.200 0.204 0.000 0.906 88 S CB 0.740 63.979 63.200 0.065 0.000 0.789 88 S HN -0.575 7.554 8.310 -0.006 0.177 0.513 89 F N -1.616 118.336 119.950 0.005 0.000 3.093 89 F HA -0.351 nan 4.527 nan 0.000 0.287 89 F C -0.764 175.060 175.800 0.039 0.000 0.882 89 F CA 0.867 58.877 58.000 0.017 0.000 1.063 89 F CB -2.776 36.230 39.000 0.010 0.000 1.097 89 F HN -0.445 7.757 8.300 -0.087 0.045 0.604 90 A N -4.787 118.128 122.820 0.158 0.000 2.508 90 A HA 0.272 nan 4.320 nan 0.000 0.250 90 A C -1.515 176.192 177.584 0.204 0.000 1.208 90 A CA -0.048 52.108 52.037 0.199 0.000 0.960 90 A CB 2.398 21.513 19.000 0.192 0.000 1.099 90 A HN -0.530 7.664 8.150 0.100 0.016 0.542 91 T N -5.014 109.603 114.554 0.105 0.000 2.912 91 T HA 0.693 nan 4.350 nan 0.000 0.288 91 T C 0.488 175.220 174.700 0.054 0.000 1.030 91 T CA -2.253 59.909 62.100 0.103 0.000 1.020 91 T CB 2.625 71.533 68.868 0.068 0.000 1.056 91 T HN -0.499 7.771 8.240 0.051 0.000 0.480 92 C N -1.219 118.116 119.300 0.058 0.000 3.294 92 C HA 0.569 nan 4.460 nan 0.000 0.441 92 C C -1.083 173.928 174.990 0.036 0.000 1.364 92 C CA -0.486 58.548 59.018 0.028 0.000 2.059 92 C CB 1.547 29.295 27.740 0.013 0.000 2.925 92 C HN 0.714 8.996 8.230 0.086 0.000 0.633 93 V N 0.602 120.554 119.914 0.064 0.000 2.808 93 V HA 0.681 nan 4.120 nan 0.000 0.308 93 V C -2.523 173.637 176.094 0.110 0.000 1.099 93 V CA -0.403 61.938 62.300 0.069 0.000 0.920 93 V CB 2.920 34.779 31.823 0.060 0.000 1.014 93 V HN -0.843 7.399 8.190 0.087 0.000 0.425 94 L N 4.750 126.042 121.223 0.115 0.000 2.362 94 L HA 0.772 nan 4.340 nan 0.000 0.275 94 L C -1.633 175.299 176.870 0.103 0.000 0.998 94 L CA -1.064 53.887 54.840 0.184 0.000 0.820 94 L CB 3.009 45.224 42.059 0.260 0.000 1.270 94 L HN 0.720 8.897 8.230 0.085 0.104 0.415 95 V N 4.909 124.849 119.914 0.044 0.000 2.384 95 V HA 0.451 nan 4.120 nan 0.000 0.287 95 V C -1.116 174.700 176.094 -0.462 0.000 1.020 95 V CA -0.878 61.357 62.300 -0.107 0.000 0.850 95 V CB 1.862 33.673 31.823 -0.019 0.000 0.987 95 V HN 0.619 8.881 8.190 0.120 0.000 0.436 96 T N 8.192 122.418 114.554 -0.547 0.000 2.902 96 T HA 0.444 nan 4.350 nan 0.000 0.283 96 T C 0.629 174.935 174.700 -0.656 0.000 1.009 96 T CA -1.261 60.296 62.100 -0.905 0.000 1.051 96 T CB 1.222 69.735 68.868 -0.591 0.000 0.999 96 T HN 0.525 8.594 8.240 -0.286 0.000 0.474 97 E N 4.755 124.410 120.200 -0.909 0.000 2.070 97 E HA -0.393 nan 4.350 nan 0.000 0.197 97 E C 0.344 176.763 176.600 -0.302 0.000 1.004 97 E CA 3.236 59.229 56.400 -0.679 0.000 0.805 97 E CB 0.044 29.463 29.700 -0.468 0.000 0.744 97 E HN 0.042 7.777 8.360 -1.041 0.000 0.451 98 E N -4.706 115.352 120.200 -0.237 0.000 2.204 98 E HA -0.135 nan 4.350 nan 0.000 0.194 98 E C -0.312 176.228 176.600 -0.099 0.000 0.989 98 E CA 1.125 57.446 56.400 -0.131 0.000 0.824 98 E CB -0.035 29.622 29.700 -0.071 0.000 0.756 98 E HN 0.272 8.471 8.360 -0.268 0.000 0.477 99 D N 0.155 120.504 120.400 -0.084 0.000 2.256 99 D HA 0.178 nan 4.640 nan 0.000 0.240 99 D C -0.340 176.002 176.300 0.070 0.000 1.062 99 D CA -0.385 53.605 54.000 -0.017 0.000 0.832 99 D CB 1.310 42.105 40.800 -0.007 0.000 1.135 99 D HN -0.851 7.341 8.370 -0.130 0.100 0.484 100 K N 3.214 123.646 120.400 0.054 0.000 2.360 100 K HA -0.379 nan 4.320 nan 0.000 0.201 100 K C -0.789 175.945 176.600 0.224 0.000 1.046 100 K CA 1.788 58.148 56.287 0.123 0.000 0.940 100 K CB 0.287 32.811 32.500 0.040 0.000 0.748 100 K HN 0.359 8.616 8.250 0.011 0.000 0.465 101 N N -5.653 113.124 118.700 0.129 0.000 2.469 101 N HA 0.171 nan 4.740 nan 0.000 0.286 101 N C -1.730 173.798 175.510 0.031 0.000 1.275 101 N CA -1.077 52.013 53.050 0.067 0.000 0.790 101 N CB 2.360 40.872 38.487 0.041 0.000 1.446 101 N HN -0.790 7.578 8.380 0.096 0.069 0.501 102 A N -0.452 122.369 122.820 0.003 0.000 2.388 102 A HA 0.110 nan 4.320 nan 0.000 0.257 102 A C -0.238 177.357 177.584 0.018 0.000 1.095 102 A CA -0.121 51.917 52.037 0.001 0.000 0.791 102 A CB 0.732 19.732 19.000 -0.001 0.000 1.029 102 A HN 0.101 8.401 8.150 -0.000 -0.150 0.489 103 I N 3.087 123.675 120.570 0.031 0.000 2.352 103 I HA -0.014 nan 4.170 nan 0.000 0.290 103 I C -1.111 175.027 176.117 0.034 0.000 1.036 103 I CA 0.413 61.736 61.300 0.037 0.000 1.336 103 I CB 1.149 39.186 38.000 0.062 0.000 1.407 103 I HN 0.650 8.881 8.210 0.034 0.000 0.497 104 I N 8.216 128.798 120.570 0.020 0.000 2.307 104 I HA 0.178 nan 4.170 nan 0.000 0.289 104 I C -0.394 175.725 176.117 0.003 0.000 1.021 104 I CA -2.218 59.089 61.300 0.013 0.000 1.224 104 I CB -1.122 36.882 38.000 0.007 0.000 1.376 104 I HN 0.119 8.338 8.210 0.016 0.000 0.470 105 V N 9.352 129.265 119.914 -0.001 0.000 2.740 105 V HA -0.126 nan 4.120 nan 0.000 0.303 105 V C 0.004 176.079 176.094 -0.032 0.000 1.054 105 V CA 0.285 62.570 62.300 -0.025 0.000 1.106 105 V CB 0.343 32.147 31.823 -0.033 0.000 0.957 105 V HN 0.601 8.687 8.190 0.008 0.108 0.486 106 E N 6.628 126.800 120.200 -0.046 0.000 2.392 106 E HA 0.077 nan 4.350 nan 0.000 0.264 106 E C -0.868 175.708 176.600 -0.041 0.000 1.024 106 E CA -0.709 55.667 56.400 -0.039 0.000 0.903 106 E CB -0.525 29.148 29.700 -0.045 0.000 0.963 106 E HN 0.366 8.690 8.360 -0.061 0.000 0.432 107 P HA -0.256 nan 4.420 nan 0.000 0.216 107 P C 1.134 178.433 177.300 -0.002 0.000 1.150 107 P CA 2.692 65.786 63.100 -0.009 0.000 0.843 107 P CB -0.040 31.659 31.700 -0.001 0.000 0.787 108 E N -2.647 117.551 120.200 -0.003 0.000 2.478 108 E HA -0.118 nan 4.350 nan 0.000 0.198 108 E C 0.956 177.560 176.600 0.007 0.000 1.046 108 E CA 1.978 58.396 56.400 0.031 0.000 0.870 108 E CB -1.342 28.382 29.700 0.041 0.000 0.818 108 E HN 0.658 8.967 8.360 -0.016 0.042 0.527 109 K N -3.548 116.774 120.400 -0.130 0.000 2.402 109 K HA 0.130 nan 4.320 nan 0.000 0.204 109 K C -0.354 176.148 176.600 -0.164 0.000 1.056 109 K CA -0.619 55.446 56.287 -0.370 0.000 1.069 109 K CB 1.025 33.198 32.500 -0.545 0.000 0.888 109 K HN -0.192 7.838 8.250 -0.105 0.157 0.546 110 R N 0.007 120.478 120.500 -0.047 0.000 2.489 110 R HA -0.160 nan 4.340 nan 0.000 0.287 110 R C -0.139 176.182 176.300 0.036 0.000 1.053 110 R CA 0.815 56.910 56.100 -0.008 0.000 1.036 110 R CB 0.372 30.671 30.300 -0.003 0.000 0.966 110 R HN -0.611 7.475 8.270 -0.028 0.166 0.432 111 G N 3.518 112.343 108.800 0.041 0.000 3.209 111 G HA2 0.475 nan 3.960 nan 0.000 0.236 111 G HA3 0.475 nan 3.960 nan 0.000 0.236 111 G C -1.594 173.297 174.900 -0.016 0.000 1.329 111 G CA -0.970 44.164 45.100 0.056 0.000 1.015 111 G HN -0.018 8.154 8.290 0.031 0.137 0.571 112 K N -2.653 117.672 120.400 -0.125 0.000 2.373 112 K HA 0.254 nan 4.320 nan 0.000 0.202 112 K C -0.981 175.350 176.600 -0.448 0.000 1.025 112 K CA 0.257 56.360 56.287 -0.307 0.000 1.115 112 K CB 1.326 33.583 32.500 -0.404 0.000 0.858 112 K HN 0.141 8.639 8.250 -0.088 -0.301 0.525 113 Y N -0.922 119.406 120.300 0.047 0.000 2.420 113 Y HA 0.503 nan 4.550 nan 0.000 0.334 113 Y C -1.368 174.580 175.900 0.079 0.000 1.094 113 Y CA -0.831 57.308 58.100 0.065 0.000 1.126 113 Y CB 2.558 41.047 38.460 0.050 0.000 1.217 113 Y HN -0.353 7.989 8.280 0.102 0.000 0.462 114 V N 1.518 121.615 119.914 0.304 0.000 2.417 114 V HA 0.567 nan 4.120 nan 0.000 0.291 114 V C -1.494 174.766 176.094 0.275 0.000 1.024 114 V CA -0.713 61.740 62.300 0.255 0.000 0.861 114 V CB 0.731 32.716 31.823 0.270 0.000 0.985 114 V HN 0.741 9.057 8.190 0.385 0.104 0.436 115 V N 5.988 126.044 119.914 0.236 0.000 2.487 115 V HA 0.673 nan 4.120 nan 0.000 0.298 115 V C -1.355 174.922 176.094 0.305 0.000 1.028 115 V CA -1.853 60.586 62.300 0.231 0.000 0.860 115 V CB 2.315 34.248 31.823 0.184 0.000 0.991 115 V HN 0.309 8.632 8.190 0.222 0.000 0.427 116 C N 6.991 126.453 119.300 0.270 0.000 2.298 116 C HA 0.996 nan 4.460 nan 0.000 0.323 116 C C -1.469 173.700 174.990 0.298 0.000 1.284 116 C CA -1.509 57.651 59.018 0.238 0.000 1.577 116 C CB -0.014 27.870 27.740 0.239 0.000 2.249 116 C HN 0.945 9.295 8.230 0.201 0.000 0.497 117 F N 1.780 121.782 119.950 0.087 0.000 2.626 117 F HA 0.748 nan 4.527 nan 0.000 0.311 117 F C -3.043 172.736 175.800 -0.036 0.000 1.088 117 F CA -2.691 55.364 58.000 0.091 0.000 0.949 117 F CB 2.797 41.853 39.000 0.092 0.000 1.322 117 F HN 0.816 8.896 8.300 -0.367 0.000 0.461 118 D N 0.621 121.123 120.400 0.169 0.000 2.471 118 D HA 0.627 nan 4.640 nan 0.000 0.245 118 D C -1.463 174.971 176.300 0.224 0.000 1.116 118 D CA -3.669 50.361 54.000 0.050 0.000 0.853 118 D CB 2.344 43.241 40.800 0.161 0.000 1.123 118 D HN 0.417 8.978 8.370 0.319 0.000 0.540 119 P HA -0.037 nan 4.420 nan 0.000 0.216 119 P C -1.755 175.675 177.300 0.217 0.000 1.153 119 P CA 1.796 65.071 63.100 0.292 0.000 0.848 119 P CB 0.586 32.439 31.700 0.255 0.000 0.787 120 L N -4.222 117.097 121.223 0.160 0.000 2.490 120 L HA 0.230 nan 4.340 nan 0.000 0.261 120 L C -2.838 174.100 176.870 0.113 0.000 1.232 120 L CA -0.629 54.306 54.840 0.159 0.000 0.892 120 L CB 2.070 44.203 42.059 0.125 0.000 1.085 120 L HN -0.854 7.450 8.230 0.124 0.000 0.491 121 D N 5.629 126.092 120.400 0.105 0.000 2.533 121 D HA -0.109 nan 4.640 nan 0.000 0.236 121 D C 0.614 176.946 176.300 0.054 0.000 1.137 121 D CA 1.246 55.286 54.000 0.066 0.000 0.867 121 D CB 0.830 41.646 40.800 0.026 0.000 1.170 121 D HN 0.112 8.557 8.370 0.124 0.000 0.474 122 G N 3.982 112.811 108.800 0.048 0.000 2.289 122 G HA2 -0.428 nan 3.960 nan 0.000 0.280 122 G HA3 -0.428 nan 3.960 nan 0.000 0.280 122 G C 0.758 175.689 174.900 0.051 0.000 1.089 122 G CA 0.312 45.439 45.100 0.044 0.000 0.939 122 G HN 0.605 8.927 8.290 0.053 0.000 0.499 123 S N 1.085 116.817 115.700 0.054 0.000 2.392 123 S HA -0.494 nan 4.470 nan 0.000 0.232 123 S C 1.485 176.112 174.600 0.045 0.000 1.041 123 S CA 3.116 61.346 58.200 0.050 0.000 1.026 123 S CB -0.358 62.868 63.200 0.043 0.000 0.845 123 S HN 0.004 8.347 8.310 0.055 0.000 0.465 124 S N 1.220 116.948 115.700 0.046 0.000 2.547 124 S HA -0.111 nan 4.470 nan 0.000 0.235 124 S C 1.007 175.633 174.600 0.042 0.000 0.980 124 S CA 2.583 60.810 58.200 0.045 0.000 0.941 124 S CB -0.866 62.366 63.200 0.053 0.000 0.763 124 S HN 0.090 8.416 8.310 0.049 0.014 0.532 125 N N 1.367 120.091 118.700 0.041 0.000 2.353 125 N HA 0.061 nan 4.740 nan 0.000 0.185 125 N C 0.992 176.523 175.510 0.035 0.000 1.098 125 N CA 0.736 53.807 53.050 0.035 0.000 0.872 125 N CB -0.021 38.484 38.487 0.030 0.000 0.970 125 N HN -0.115 8.101 8.380 0.044 0.191 0.467 126 I N -0.250 120.343 120.570 0.038 0.000 2.286 126 I HA -0.439 nan 4.170 nan 0.000 0.248 126 I C 0.471 176.606 176.117 0.030 0.000 1.115 126 I CA 4.021 65.342 61.300 0.035 0.000 1.392 126 I CB -0.198 37.823 38.000 0.034 0.000 1.065 126 I HN -0.715 7.464 8.210 0.040 0.055 0.418 127 D N -0.841 119.577 120.400 0.030 0.000 2.123 127 D HA -0.128 nan 4.640 nan 0.000 0.200 127 D C 0.971 177.285 176.300 0.023 0.000 0.976 127 D CA 2.645 56.661 54.000 0.028 0.000 0.831 127 D CB -0.027 40.790 40.800 0.029 0.000 0.974 127 D HN 0.015 8.404 8.370 0.032 0.000 0.469 128 C N -2.588 116.727 119.300 0.024 0.000 2.500 128 C HA -0.004 nan 4.460 nan 0.000 0.273 128 C C 0.693 175.693 174.990 0.017 0.000 1.428 128 C CA 0.865 59.896 59.018 0.020 0.000 1.766 128 C CB -0.381 27.373 27.740 0.023 0.000 1.817 128 C HN -0.022 8.225 8.230 0.027 0.000 0.543 129 L N -4.712 116.523 121.223 0.020 0.000 4.140 129 L HA -0.468 nan 4.340 nan 0.000 0.406 129 L C -0.826 176.057 176.870 0.022 0.000 1.175 129 L CA 0.184 55.037 54.840 0.020 0.000 0.939 129 L CB -2.181 39.886 42.059 0.014 0.000 2.105 129 L HN -0.323 7.770 8.230 0.023 0.151 0.803 130 V N -1.374 118.552 119.914 0.021 0.000 3.036 130 V HA 0.125 nan 4.120 nan 0.000 0.308 130 V C 0.241 176.350 176.094 0.025 0.000 1.070 130 V CA -0.638 61.671 62.300 0.015 0.000 1.056 130 V CB 2.222 34.047 31.823 0.003 0.000 1.084 130 V HN -0.382 7.822 8.190 0.023 0.000 0.471 131 S N 4.012 119.723 115.700 0.018 0.000 2.573 131 S HA -0.083 nan 4.470 nan 0.000 0.297 131 S C -0.876 173.740 174.600 0.026 0.000 1.280 131 S CA 1.839 60.055 58.200 0.027 0.000 1.061 131 S CB 0.101 63.299 63.200 -0.005 0.000 0.812 131 S HN 0.148 8.462 8.310 0.007 0.000 0.500 132 I N -2.665 117.951 120.570 0.076 0.000 3.145 132 I HA 0.716 nan 4.170 nan 0.000 0.313 132 I C -1.682 174.487 176.117 0.086 0.000 1.122 132 I CA -2.205 59.150 61.300 0.092 0.000 0.987 132 I CB 4.046 42.133 38.000 0.144 0.000 1.236 132 I HN -0.563 7.723 8.210 0.126 0.000 0.453 133 G N -1.898 106.936 108.800 0.056 0.000 2.687 133 G HA2 0.535 nan 3.960 nan 0.000 0.291 133 G HA3 0.535 nan 3.960 nan 0.000 0.291 133 G C -2.674 172.273 174.900 0.078 0.000 1.420 133 G CA -0.519 44.519 45.100 -0.104 0.000 0.796 133 G HN -0.507 7.832 8.290 0.082 0.000 0.485 134 T N 1.709 116.304 114.554 0.068 0.000 2.824 134 T HA 0.715 nan 4.350 nan 0.000 0.282 134 T C -1.175 173.660 174.700 0.226 0.000 0.993 134 T CA -0.303 61.929 62.100 0.221 0.000 0.967 134 T CB 1.448 70.500 68.868 0.306 0.000 0.960 134 T HN 0.176 8.365 8.240 -0.085 0.000 0.441 135 I N 5.222 125.931 120.570 0.231 0.000 2.530 135 I HA 0.982 nan 4.170 nan 0.000 0.297 135 I C -1.945 174.313 176.117 0.233 0.000 1.011 135 I CA -1.391 59.995 61.300 0.144 0.000 1.107 135 I CB 2.993 41.047 38.000 0.090 0.000 1.285 135 I HN 0.816 9.177 8.210 0.251 0.000 0.436 136 F N 2.162 122.175 119.950 0.105 0.000 2.626 136 F HA 0.945 nan 4.527 nan 0.000 0.311 136 F C -2.152 173.642 175.800 -0.009 0.000 1.088 136 F CA -2.484 55.567 58.000 0.085 0.000 0.949 136 F CB 2.981 42.005 39.000 0.040 0.000 1.322 136 F HN 0.934 8.890 8.300 -0.574 0.000 0.461 137 G N -1.374 107.493 108.800 0.112 0.000 2.682 137 G HA2 0.771 nan 3.960 nan 0.000 0.300 137 G HA3 0.771 nan 3.960 nan 0.000 0.300 137 G C -2.993 171.832 174.900 -0.125 0.000 1.391 137 G CA -0.623 44.402 45.100 -0.126 0.000 0.990 137 G HN 0.722 9.149 8.290 0.228 0.000 0.501 138 I N 2.503 122.940 120.570 -0.222 0.000 2.465 138 I HA 0.834 nan 4.170 nan 0.000 0.291 138 I C -1.820 174.206 176.117 -0.152 0.000 1.014 138 I CA -1.333 59.895 61.300 -0.120 0.000 1.093 138 I CB 2.936 40.885 38.000 -0.086 0.000 1.267 138 I HN 0.707 8.742 8.210 -0.292 0.000 0.431 139 Y N 4.296 124.683 120.300 0.145 0.000 2.602 139 Y HA 0.514 nan 4.550 nan 0.000 0.342 139 Y C -1.720 174.323 175.900 0.239 0.000 1.029 139 Y CA -2.211 55.977 58.100 0.146 0.000 1.080 139 Y CB 3.857 42.374 38.460 0.095 0.000 1.284 139 Y HN 0.870 9.314 8.280 0.274 0.000 0.485 140 R N 0.588 121.291 120.500 0.338 0.000 2.346 140 R HA 0.445 nan 4.340 nan 0.000 0.311 140 R C -1.281 175.042 176.300 0.038 0.000 0.983 140 R CA -1.353 54.813 56.100 0.111 0.000 0.880 140 R CB 1.918 32.255 30.300 0.063 0.000 1.100 140 R HN 0.506 8.968 8.270 0.321 0.000 0.453 141 K N 7.017 127.396 120.400 -0.036 0.000 2.379 141 K HA -0.083 nan 4.320 nan 0.000 0.284 141 K C -0.832 175.737 176.600 -0.051 0.000 1.044 141 K CA 0.851 57.117 56.287 -0.036 0.000 0.974 141 K CB 0.389 32.864 32.500 -0.042 0.000 0.962 141 K HN 0.656 8.842 8.250 -0.107 0.000 0.474 142 N N 4.181 122.858 118.700 -0.038 0.000 2.159 142 N HA 0.122 nan 4.740 nan 0.000 0.217 142 N C -0.388 175.104 175.510 -0.030 0.000 1.223 142 N CA -0.520 52.511 53.050 -0.033 0.000 0.896 142 N CB 0.444 38.919 38.487 -0.020 0.000 1.064 142 N HN 0.382 8.739 8.380 -0.038 0.000 0.518 143 S N 1.601 117.282 115.700 -0.031 0.000 2.646 143 S HA 0.198 nan 4.470 nan 0.000 0.276 143 S C 0.482 175.068 174.600 -0.024 0.000 1.222 143 S CA -0.296 57.888 58.200 -0.026 0.000 1.014 143 S CB 1.989 65.173 63.200 -0.027 0.000 0.991 143 S HN -0.418 7.871 8.310 -0.035 0.000 0.533 144 T N 0.247 114.789 114.554 -0.020 0.000 3.081 144 T HA 0.075 nan 4.350 nan 0.000 0.255 144 T C -0.411 174.280 174.700 -0.015 0.000 1.113 144 T CA 1.342 63.432 62.100 -0.017 0.000 1.082 144 T CB 0.237 69.097 68.868 -0.014 0.000 0.939 144 T HN 0.341 8.570 8.240 -0.018 0.000 0.506 145 D N 3.114 123.505 120.400 -0.015 0.000 2.423 145 D HA -0.051 nan 4.640 nan 0.000 0.238 145 D C -0.459 175.834 176.300 -0.012 0.000 1.142 145 D CA -0.434 53.558 54.000 -0.013 0.000 0.884 145 D CB 0.629 41.421 40.800 -0.014 0.000 1.199 145 D HN -0.496 7.864 8.370 -0.016 0.000 0.438 146 E N 0.828 121.023 120.200 -0.010 0.000 2.529 146 E HA -0.063 nan 4.350 nan 0.000 0.259 146 E C -1.373 175.221 176.600 -0.008 0.000 0.966 146 E CA -1.357 55.038 56.400 -0.008 0.000 0.937 146 E CB 0.245 29.941 29.700 -0.006 0.000 0.923 146 E HN 0.174 8.528 8.360 -0.009 0.000 0.468 147 P HA -0.061 nan 4.420 nan 0.000 0.265 147 P C -1.375 175.923 177.300 -0.004 0.000 1.187 147 P CA 0.301 63.398 63.100 -0.005 0.000 0.766 147 P CB 0.346 32.046 31.700 -0.001 0.000 0.820 148 S N 3.261 118.959 115.700 -0.005 0.000 2.688 148 S HA 0.243 nan 4.470 nan 0.000 0.275 148 S C 0.406 175.002 174.600 -0.007 0.000 1.175 148 S CA -1.805 56.392 58.200 -0.006 0.000 0.818 148 S CB 2.132 65.326 63.200 -0.010 0.000 1.157 148 S HN -0.163 8.353 8.310 -0.006 -0.209 0.482 149 E N 2.508 122.702 120.200 -0.009 0.000 2.130 149 E HA -0.346 nan 4.350 nan 0.000 0.196 149 E C 1.488 178.072 176.600 -0.027 0.000 0.998 149 E CA 3.398 59.788 56.400 -0.017 0.000 0.806 149 E CB -0.167 29.521 29.700 -0.020 0.000 0.738 149 E HN 0.527 8.883 8.360 -0.007 0.000 0.459 150 K N -2.090 118.293 120.400 -0.028 0.000 2.218 150 K HA -0.257 nan 4.320 nan 0.000 0.205 150 K C 2.138 178.705 176.600 -0.056 0.000 1.046 150 K CA 2.591 58.855 56.287 -0.039 0.000 0.933 150 K CB -0.627 31.854 32.500 -0.031 0.000 0.728 150 K HN 0.062 8.279 8.250 -0.022 0.020 0.454 151 D N -1.145 119.227 120.400 -0.047 0.000 2.347 151 D HA -0.080 nan 4.640 nan 0.000 0.215 151 D C 0.344 176.583 176.300 -0.102 0.000 0.976 151 D CA 2.007 55.969 54.000 -0.063 0.000 0.884 151 D CB -0.172 40.611 40.800 -0.029 0.000 0.915 151 D HN -0.523 7.790 8.370 -0.030 0.039 0.526 152 A N -2.553 120.224 122.820 -0.072 0.000 2.132 152 A HA 0.074 nan 4.320 nan 0.000 0.213 152 A C 0.425 177.915 177.584 -0.156 0.000 1.154 152 A CA 0.989 52.988 52.037 -0.064 0.000 0.753 152 A CB 1.035 20.056 19.000 0.035 0.000 0.826 152 A HN -0.311 7.661 8.150 -0.045 0.150 0.469 153 L N -0.793 120.343 121.223 -0.144 0.000 2.437 153 L HA -0.076 nan 4.340 nan 0.000 0.243 153 L C -0.859 175.898 176.870 -0.189 0.000 1.346 153 L CA -0.252 54.513 54.840 -0.125 0.000 1.233 153 L CB -2.073 39.939 42.059 -0.078 0.000 1.436 153 L HN -0.652 7.341 8.230 -0.124 0.163 0.416 154 Q N 1.977 121.573 119.800 -0.340 0.000 2.365 154 Q HA 0.332 nan 4.340 nan 0.000 0.269 154 Q C -2.267 173.635 176.000 -0.164 0.000 1.061 154 Q CA -3.278 52.315 55.803 -0.350 0.000 0.816 154 Q CB 2.194 30.537 28.738 -0.660 0.000 1.325 154 Q HN -0.350 7.625 8.270 -0.413 0.047 0.446 155 P HA 0.057 nan 4.420 nan 0.000 0.272 155 P C 0.389 177.810 177.300 0.202 0.000 1.223 155 P CA -0.428 62.718 63.100 0.076 0.000 0.784 155 P CB 1.136 32.866 31.700 0.051 0.000 0.923 156 G N 0.372 109.297 108.800 0.208 0.000 2.501 156 G HA2 -0.364 nan 3.960 nan 0.000 0.220 156 G HA3 -0.364 nan 3.960 nan 0.000 0.220 156 G C 1.646 176.697 174.900 0.252 0.000 1.114 156 G CA 1.729 46.975 45.100 0.243 0.000 0.757 156 G HN 0.791 9.170 8.290 0.147 0.000 0.559 157 R N 1.115 121.734 120.500 0.199 0.000 2.152 157 R HA -0.195 nan 4.340 nan 0.000 0.232 157 R C 1.493 177.922 176.300 0.214 0.000 1.117 157 R CA 1.584 57.791 56.100 0.179 0.000 0.981 157 R CB -0.181 30.185 30.300 0.110 0.000 0.870 157 R HN -0.137 8.176 8.270 0.160 0.052 0.451 158 N N -2.416 116.430 118.700 0.242 0.000 2.461 158 N HA -0.070 nan 4.740 nan 0.000 0.188 158 N C -0.331 175.380 175.510 0.336 0.000 1.134 158 N CA 0.303 53.508 53.050 0.259 0.000 0.878 158 N CB 0.220 38.832 38.487 0.208 0.000 0.972 158 N HN -0.162 8.222 8.380 0.249 0.146 0.456 159 L N -0.474 120.900 121.223 0.251 0.000 2.490 159 L HA -0.198 nan 4.340 nan 0.000 0.274 159 L C 0.800 177.661 176.870 -0.014 0.000 1.201 159 L CA 0.834 55.650 54.840 -0.040 0.000 0.869 159 L CB 0.298 42.119 42.059 -0.396 0.000 1.123 159 L HN -0.713 7.517 8.230 0.271 0.163 0.484 160 V N 2.394 122.284 119.914 -0.040 0.000 2.649 160 V HA -0.052 nan 4.120 nan 0.000 0.248 160 V C -0.084 175.952 176.094 -0.097 0.000 1.054 160 V CA 1.342 63.653 62.300 0.018 0.000 1.073 160 V CB -0.222 31.651 31.823 0.084 0.000 0.699 160 V HN 0.737 8.897 8.190 -0.050 0.000 0.463 161 A N -4.178 118.476 122.820 -0.276 0.000 2.594 161 A HA 0.510 nan 4.320 nan 0.000 0.296 161 A C -3.055 174.304 177.584 -0.375 0.000 1.061 161 A CA 0.081 51.959 52.037 -0.265 0.000 0.689 161 A CB 3.063 22.022 19.000 -0.068 0.000 1.280 161 A HN -0.769 7.191 8.150 -0.318 0.000 0.406 162 A N -0.453 122.141 122.820 -0.376 0.000 2.609 162 A HA 1.014 nan 4.320 nan 0.000 0.291 162 A C -2.351 174.925 177.584 -0.513 0.000 1.096 162 A CA -1.091 50.682 52.037 -0.440 0.000 0.684 162 A CB 3.290 21.996 19.000 -0.490 0.000 1.282 162 A HN 0.754 8.752 8.150 -0.254 0.000 0.412 163 G N -2.815 105.368 108.800 -1.028 0.000 2.323 163 G HA2 0.555 nan 3.960 nan 0.000 0.291 163 G HA3 0.555 nan 3.960 nan 0.000 0.291 163 G C -3.397 170.881 174.900 -1.035 0.000 1.278 163 G CA 1.122 45.675 45.100 -0.912 0.000 0.860 163 G HN 0.269 7.820 8.290 -1.232 0.000 0.504 164 Y N -4.666 115.344 120.300 -0.484 0.000 2.655 164 Y HA 0.990 nan 4.550 nan 0.000 0.336 164 Y C -2.892 172.977 175.900 -0.051 0.000 1.154 164 Y CA -3.002 54.966 58.100 -0.220 0.000 1.055 164 Y CB 2.686 41.032 38.460 -0.191 0.000 1.295 164 Y HN 0.264 8.060 8.280 -0.807 0.000 0.465 165 A N -1.810 121.095 122.820 0.141 0.000 2.335 165 A HA 0.723 nan 4.320 nan 0.000 0.304 165 A C -2.847 174.546 177.584 -0.318 0.000 1.118 165 A CA -1.596 50.395 52.037 -0.077 0.000 0.757 165 A CB 2.102 21.059 19.000 -0.071 0.000 1.188 165 A HN 0.619 8.865 8.150 0.161 0.000 0.460 166 L N 4.367 125.427 121.223 -0.270 0.000 2.282 166 L HA 0.576 nan 4.340 nan 0.000 0.288 166 L C -1.999 174.644 176.870 -0.379 0.000 1.033 166 L CA -1.594 53.040 54.840 -0.343 0.000 0.807 166 L CB 2.750 44.666 42.059 -0.238 0.000 1.209 166 L HN 0.704 8.843 8.230 -0.151 0.000 0.423 167 Y N 6.483 126.806 120.300 0.039 0.000 2.907 167 Y HA 0.327 nan 4.550 nan 0.000 0.332 167 Y C -0.476 175.433 175.900 0.015 0.000 1.211 167 Y CA -1.805 56.316 58.100 0.035 0.000 1.387 167 Y CB -1.829 36.654 38.460 0.038 0.000 1.396 167 Y HN 0.282 8.364 8.280 -0.330 0.000 0.519 168 G N 1.430 110.277 108.800 0.078 0.000 3.271 168 G HA2 0.226 nan 3.960 nan 0.000 0.174 168 G HA3 0.226 nan 3.960 nan 0.000 0.174 168 G C 0.032 174.963 174.900 0.052 0.000 1.385 168 G CA -0.950 44.179 45.100 0.048 0.000 0.979 168 G HN 0.027 8.350 8.290 0.056 0.000 0.610 169 S N 0.713 116.434 115.700 0.036 0.000 2.402 169 S HA -0.115 nan 4.470 nan 0.000 0.229 169 S C 0.440 175.062 174.600 0.036 0.000 1.021 169 S CA 2.418 60.636 58.200 0.030 0.000 0.974 169 S CB 0.297 63.510 63.200 0.021 0.000 0.800 169 S HN 0.306 8.634 8.310 0.030 0.000 0.484 170 A N 1.085 123.930 122.820 0.042 0.000 2.386 170 A HA 0.311 nan 4.320 nan 0.000 0.308 170 A C -1.711 175.914 177.584 0.068 0.000 1.128 170 A CA -0.860 51.205 52.037 0.047 0.000 0.789 170 A CB 2.178 21.203 19.000 0.042 0.000 1.325 170 A HN -0.719 7.448 8.150 0.040 0.007 0.437 171 T N 1.431 116.041 114.554 0.093 0.000 2.799 171 T HA 0.500 nan 4.350 nan 0.000 0.286 171 T C -1.649 173.152 174.700 0.169 0.000 0.973 171 T CA 0.497 62.685 62.100 0.147 0.000 1.035 171 T CB 0.367 69.382 68.868 0.245 0.000 0.932 171 T HN 0.447 8.730 8.240 0.071 0.000 0.469 172 M N 6.411 126.079 119.600 0.114 0.000 2.393 172 M HA 0.806 nan 4.480 nan 0.000 0.299 172 M C -2.867 173.466 176.300 0.055 0.000 1.103 172 M CA -0.943 54.431 55.300 0.123 0.000 0.910 172 M CB 4.127 36.708 32.600 -0.033 0.000 1.659 172 M HN 0.470 8.770 8.290 0.016 0.000 0.445 173 L N 5.310 126.541 121.223 0.014 0.000 2.322 173 L HA 0.799 nan 4.340 nan 0.000 0.281 173 L C -2.620 174.153 176.870 -0.162 0.000 1.014 173 L CA -1.052 53.670 54.840 -0.197 0.000 0.815 173 L CB 3.226 44.924 42.059 -0.602 0.000 1.247 173 L HN 0.628 8.936 8.230 0.131 0.000 0.421 174 V N 6.884 126.577 119.914 -0.368 0.000 2.409 174 V HA 0.700 nan 4.120 nan 0.000 0.291 174 V C -1.988 173.925 176.094 -0.302 0.000 1.020 174 V CA -1.260 60.796 62.300 -0.406 0.000 0.848 174 V CB 1.382 32.710 31.823 -0.824 0.000 0.990 174 V HN 0.944 8.841 8.190 -0.488 0.000 0.430 175 L N 8.579 129.754 121.223 -0.080 0.000 2.346 175 L HA 0.978 nan 4.340 nan 0.000 0.274 175 L C -2.786 174.105 176.870 0.036 0.000 1.007 175 L CA -1.760 53.087 54.840 0.013 0.000 0.818 175 L CB 4.633 46.764 42.059 0.120 0.000 1.284 175 L HN 0.719 8.933 8.230 -0.027 0.000 0.424 176 A N 4.806 127.667 122.820 0.068 0.000 2.359 176 A HA 0.893 nan 4.320 nan 0.000 0.303 176 A C -2.302 175.458 177.584 0.294 0.000 1.066 176 A CA -0.998 51.153 52.037 0.190 0.000 0.730 176 A CB 2.651 21.815 19.000 0.273 0.000 1.211 176 A HN 0.871 9.034 8.150 0.021 0.000 0.439 177 M N 2.301 122.086 119.600 0.308 0.000 2.791 177 M HA 0.570 nan 4.480 nan 0.000 0.286 177 M C 0.629 177.102 176.300 0.288 0.000 1.238 177 M CA -1.273 54.211 55.300 0.306 0.000 0.762 177 M CB 4.025 36.740 32.600 0.192 0.000 1.758 177 M HN 0.205 8.642 8.290 0.245 0.000 0.447 178 V N 1.478 121.532 119.914 0.233 0.000 2.469 178 V HA -0.387 nan 4.120 nan 0.000 0.251 178 V C 0.707 176.843 176.094 0.070 0.000 1.064 178 V CA 3.458 65.836 62.300 0.131 0.000 1.066 178 V CB -0.196 31.697 31.823 0.117 0.000 0.667 178 V HN 0.932 9.259 8.190 0.228 0.000 0.461 179 N N -5.839 112.915 118.700 0.091 0.000 2.398 179 N HA -0.020 nan 4.740 nan 0.000 0.188 179 N C 0.551 176.105 175.510 0.074 0.000 1.122 179 N CA 0.277 53.372 53.050 0.074 0.000 0.866 179 N CB 0.133 38.671 38.487 0.086 0.000 0.970 179 N HN -0.006 8.410 8.380 0.119 0.036 0.462 180 G N -0.200 108.643 108.800 0.072 0.000 2.353 180 G HA2 -0.180 nan 3.960 nan 0.000 0.424 180 G HA3 -0.180 nan 3.960 nan 0.000 0.424 180 G C -3.133 171.807 174.900 0.066 0.000 1.320 180 G CA -0.568 44.562 45.100 0.049 0.000 0.995 180 G HN -0.384 7.818 8.290 0.090 0.142 0.580 181 V N 0.641 120.568 119.914 0.023 0.000 2.435 181 V HA 0.609 nan 4.120 nan 0.000 0.290 181 V C -1.103 174.954 176.094 -0.062 0.000 1.030 181 V CA -1.562 60.737 62.300 -0.001 0.000 0.881 181 V CB 1.503 33.318 31.823 -0.013 0.000 0.983 181 V HN 0.343 8.536 8.190 0.005 0.000 0.445 182 N N 5.480 124.108 118.700 -0.120 0.000 2.242 182 N HA 0.662 nan 4.740 nan 0.000 0.292 182 N C -2.210 173.085 175.510 -0.359 0.000 1.125 182 N CA -0.417 52.449 53.050 -0.308 0.000 0.783 182 N CB 5.058 43.226 38.487 -0.530 0.000 1.558 182 N HN 0.501 8.836 8.380 -0.075 0.000 0.472 183 C N 0.637 119.652 119.300 -0.475 0.000 2.322 183 C HA 0.874 nan 4.460 nan 0.000 0.324 183 C C -1.400 173.276 174.990 -0.525 0.000 1.284 183 C CA -0.994 57.823 59.018 -0.335 0.000 1.606 183 C CB 0.681 28.340 27.740 -0.135 0.000 2.251 183 C HN 0.728 8.667 8.230 -0.484 0.000 0.502 184 F N 3.471 123.358 119.950 -0.104 0.000 2.426 184 F HA 0.560 nan 4.527 nan 0.000 0.348 184 F C -1.552 174.363 175.800 0.191 0.000 1.124 184 F CA -1.603 56.399 58.000 0.003 0.000 1.008 184 F CB 2.459 41.409 39.000 -0.084 0.000 1.139 184 F HN 1.137 9.494 8.300 0.096 0.000 0.452 185 M N 4.422 124.205 119.600 0.305 0.000 2.216 185 M HA 0.513 nan 4.480 nan 0.000 0.356 185 M C -1.790 174.647 176.300 0.229 0.000 1.205 185 M CA -1.035 54.412 55.300 0.245 0.000 1.122 185 M CB 2.279 34.945 32.600 0.110 0.000 1.571 185 M HN 0.599 9.017 8.290 0.215 0.000 0.464 186 L N 5.408 126.651 121.223 0.034 0.000 2.319 186 L HA 0.243 nan 4.340 nan 0.000 0.280 186 L C -1.376 175.379 176.870 -0.191 0.000 1.099 186 L CA 0.166 54.764 54.840 -0.403 0.000 0.828 186 L CB 0.925 42.638 42.059 -0.577 0.000 1.150 186 L HN 0.309 8.601 8.230 0.102 0.000 0.442 187 D N 8.187 128.484 120.400 -0.172 0.000 2.365 187 D HA 0.337 nan 4.640 nan 0.000 0.237 187 D C -0.688 175.536 176.300 -0.126 0.000 1.190 187 D CA -3.094 50.847 54.000 -0.098 0.000 0.867 187 D CB 1.822 42.590 40.800 -0.055 0.000 1.050 187 D HN 0.377 8.634 8.370 -0.187 0.000 0.491 188 P HA -0.043 nan 4.420 nan 0.000 0.223 188 P C -0.205 177.053 177.300 -0.070 0.000 1.151 188 P CA 1.010 64.051 63.100 -0.098 0.000 0.787 188 P CB 0.086 31.743 31.700 -0.071 0.000 0.788 189 A N -0.847 121.941 122.820 -0.053 0.000 2.015 189 A HA -0.147 nan 4.320 nan 0.000 0.219 189 A C 0.935 178.495 177.584 -0.038 0.000 1.163 189 A CA 1.874 53.889 52.037 -0.038 0.000 0.646 189 A CB 0.175 19.159 19.000 -0.027 0.000 0.806 189 A HN 0.018 8.316 8.150 -0.052 -0.179 0.448 190 I N -9.665 110.876 120.570 -0.047 0.000 4.227 190 I HA 0.339 nan 4.170 nan 0.000 0.334 190 I C 0.736 176.819 176.117 -0.056 0.000 1.341 190 I CA -1.123 60.152 61.300 -0.041 0.000 1.123 190 I CB 1.431 39.415 38.000 -0.026 0.000 1.097 190 I HN -0.857 7.459 8.210 -0.056 -0.139 0.399 191 G N 1.744 110.489 108.800 -0.092 0.000 2.256 191 G HA2 -0.442 nan 3.960 nan 0.000 0.272 191 G HA3 -0.442 nan 3.960 nan 0.000 0.272 191 G C -1.772 173.056 174.900 -0.119 0.000 1.076 191 G CA 0.686 45.715 45.100 -0.119 0.000 0.882 191 G HN 0.137 8.365 8.290 -0.104 0.000 0.497 192 E N -1.635 118.482 120.200 -0.140 0.000 2.340 192 E HA 0.427 nan 4.350 nan 0.000 0.273 192 E C -2.369 174.166 176.600 -0.108 0.000 0.891 192 E CA -1.980 54.385 56.400 -0.059 0.000 0.757 192 E CB 4.242 33.942 29.700 0.001 0.000 1.231 192 E HN -0.831 7.430 8.360 -0.164 0.000 0.439 193 F N 2.548 122.513 119.950 0.025 0.000 2.404 193 F HA 0.616 nan 4.527 nan 0.000 0.354 193 F C -0.471 175.438 175.800 0.181 0.000 1.122 193 F CA -0.404 57.644 58.000 0.080 0.000 1.080 193 F CB 1.951 40.957 39.000 0.010 0.000 1.131 193 F HN 0.406 8.853 8.300 0.246 0.000 0.471 194 I N 3.787 124.582 120.570 0.375 0.000 2.377 194 I HA 0.331 nan 4.170 nan 0.000 0.293 194 I C -1.456 174.791 176.117 0.216 0.000 0.987 194 I CA -1.201 60.264 61.300 0.276 0.000 1.185 194 I CB 2.573 40.651 38.000 0.131 0.000 1.341 194 I HN 0.869 9.271 8.210 0.320 0.000 0.455 195 L N 8.941 130.224 121.223 0.100 0.000 2.530 195 L HA 0.026 nan 4.340 nan 0.000 0.273 195 L C -0.795 175.954 176.870 -0.202 0.000 1.141 195 L CA 1.170 55.807 54.840 -0.339 0.000 0.905 195 L CB -0.116 41.762 42.059 -0.301 0.000 1.202 195 L HN 0.157 8.510 8.230 0.205 0.000 0.473 196 V N 2.447 122.221 119.914 -0.232 0.000 3.048 196 V HA 0.254 nan 4.120 nan 0.000 0.241 196 V C -0.001 176.009 176.094 -0.140 0.000 1.129 196 V CA 0.287 62.512 62.300 -0.124 0.000 1.128 196 V CB 0.520 32.307 31.823 -0.060 0.000 0.849 196 V HN 0.421 8.409 8.190 -0.337 0.000 0.475 197 D N 1.711 121.985 120.400 -0.209 0.000 2.757 197 D HA 0.285 nan 4.640 nan 0.000 0.249 197 D C -2.167 173.995 176.300 -0.230 0.000 1.168 197 D CA -0.572 53.329 54.000 -0.166 0.000 0.870 197 D CB 3.044 43.778 40.800 -0.110 0.000 1.411 197 D HN -0.563 7.626 8.370 -0.301 0.000 0.525 198 R N 3.637 124.041 120.500 -0.160 0.000 2.343 198 R HA 0.356 nan 4.340 nan 0.000 0.320 198 R C -0.483 175.766 176.300 -0.085 0.000 0.956 198 R CA -1.031 54.980 56.100 -0.147 0.000 0.836 198 R CB 1.420 31.666 30.300 -0.090 0.000 1.151 198 R HN 0.364 8.566 8.270 -0.112 0.000 0.450 199 N N 1.488 120.144 118.700 -0.073 0.000 2.681 199 N HA -0.404 nan 4.740 nan 0.000 0.259 199 N C -0.293 175.195 175.510 -0.036 0.000 1.066 199 N CA 0.986 54.017 53.050 -0.032 0.000 0.717 199 N CB -0.293 38.190 38.487 -0.007 0.000 0.885 199 N HN 0.068 8.385 8.380 -0.105 0.000 0.547 200 V N -1.001 118.884 119.914 -0.048 0.000 2.529 200 V HA -0.138 nan 4.120 nan 0.000 0.292 200 V C -0.339 175.738 176.094 -0.028 0.000 1.028 200 V CA 0.799 63.075 62.300 -0.041 0.000 1.074 200 V CB -0.147 31.650 31.823 -0.044 0.000 0.958 200 V HN -0.218 7.936 8.190 -0.060 0.000 0.481 201 K N 4.579 124.962 120.400 -0.028 0.000 2.270 201 K HA 0.264 nan 4.320 nan 0.000 0.255 201 K C -1.052 175.532 176.600 -0.027 0.000 0.936 201 K CA -1.362 54.911 56.287 -0.024 0.000 0.809 201 K CB 2.591 35.077 32.500 -0.023 0.000 1.131 201 K HN -0.162 8.069 8.250 -0.030 0.000 0.427 202 I N 3.709 124.267 120.570 -0.021 0.000 2.720 202 I HA 0.009 nan 4.170 nan 0.000 0.287 202 I C -0.218 175.879 176.117 -0.033 0.000 1.090 202 I CA -0.478 60.808 61.300 -0.024 0.000 1.384 202 I CB 1.454 39.450 38.000 -0.006 0.000 1.420 202 I HN 0.392 8.592 8.210 -0.017 0.000 0.575 203 K N 6.937 127.305 120.400 -0.053 0.000 2.469 203 K HA -0.158 nan 4.320 nan 0.000 0.274 203 K C -0.698 175.880 176.600 -0.037 0.000 0.983 203 K CA 0.951 57.199 56.287 -0.065 0.000 0.974 203 K CB 0.379 32.810 32.500 -0.116 0.000 0.913 203 K HN 0.348 8.560 8.250 -0.063 0.000 0.493 204 K N 1.017 121.398 120.400 -0.032 0.000 2.025 204 K HA -0.266 nan 4.320 nan 0.000 0.207 204 K C -0.213 176.389 176.600 0.004 0.000 1.049 204 K CA 2.819 59.100 56.287 -0.011 0.000 0.933 204 K CB 0.463 32.956 32.500 -0.012 0.000 0.714 204 K HN 0.216 8.441 8.250 -0.042 0.000 0.438 205 K N -3.919 116.475 120.400 -0.010 0.000 2.471 205 K HA 0.207 nan 4.320 nan 0.000 0.252 205 K C -0.989 175.580 176.600 -0.051 0.000 0.938 205 K CA -1.402 54.893 56.287 0.013 0.000 0.796 205 K CB 1.883 34.401 32.500 0.031 0.000 1.161 205 K HN -0.691 7.539 8.250 -0.034 0.000 0.425 206 G N 2.872 111.642 108.800 -0.050 0.000 2.613 206 G HA2 0.442 nan 3.960 nan 0.000 0.303 206 G HA3 0.442 nan 3.960 nan 0.000 0.303 206 G C -1.497 173.142 174.900 -0.435 0.000 1.312 206 G CA -1.634 43.362 45.100 -0.173 0.000 1.036 206 G HN 0.418 9.087 8.290 0.042 -0.353 0.513 207 S N -3.360 112.012 115.700 -0.546 0.000 2.941 207 S HA 0.139 nan 4.470 nan 0.000 0.251 207 S C -1.183 173.086 174.600 -0.551 0.000 1.029 207 S CA -0.624 56.991 58.200 -0.975 0.000 1.062 207 S CB 0.552 63.480 63.200 -0.454 0.000 0.977 207 S HN 0.174 8.286 8.310 -0.329 0.000 0.552 208 I N 0.333 120.798 120.570 -0.174 0.000 2.692 208 I HA 0.635 nan 4.170 nan 0.000 0.293 208 I C -2.451 173.876 176.117 0.351 0.000 1.200 208 I CA -0.188 61.200 61.300 0.147 0.000 1.036 208 I CB 4.349 42.431 38.000 0.137 0.000 1.258 208 I HN -0.776 7.332 8.210 -0.170 0.000 0.421 209 Y N 4.063 124.556 120.300 0.321 0.000 2.524 209 Y HA 0.827 nan 4.550 nan 0.000 0.344 209 Y C -2.553 173.474 175.900 0.213 0.000 1.012 209 Y CA -3.112 55.156 58.100 0.280 0.000 1.068 209 Y CB 3.018 41.620 38.460 0.237 0.000 1.249 209 Y HN 0.124 8.448 8.280 0.073 0.000 0.468 210 S N 0.800 116.607 115.700 0.179 0.000 2.733 210 S HA 0.344 nan 4.470 nan 0.000 0.294 210 S C -2.208 172.463 174.600 0.118 0.000 1.149 210 S CA -0.993 57.325 58.200 0.197 0.000 1.034 210 S CB 1.861 65.314 63.200 0.421 0.000 1.015 210 S HN 0.220 8.712 8.310 0.304 0.000 0.486 211 I N 2.670 123.218 120.570 -0.038 0.000 2.882 211 I HA 0.103 nan 4.170 nan 0.000 0.298 211 I C -2.689 173.020 176.117 -0.681 0.000 1.462 211 I CA -0.361 60.752 61.300 -0.312 0.000 1.000 211 I CB 4.007 41.922 38.000 -0.141 0.000 1.340 211 I HN 0.006 8.187 8.210 -0.048 0.000 0.462 212 N N 5.297 123.446 118.700 -0.918 0.000 2.415 212 N HA -0.023 nan 4.740 nan 0.000 0.250 212 N C 0.649 176.001 175.510 -0.264 0.000 1.127 212 N CA -0.576 51.981 53.050 -0.821 0.000 0.945 212 N CB -0.501 37.605 38.487 -0.635 0.000 1.196 212 N HN 0.459 8.406 8.380 -0.721 0.000 0.499 213 E N 6.824 126.935 120.200 -0.149 0.000 2.516 213 E HA -0.145 nan 4.350 nan 0.000 0.199 213 E C 1.592 178.101 176.600 -0.152 0.000 1.069 213 E CA 1.211 57.621 56.400 0.015 0.000 0.876 213 E CB -0.191 29.553 29.700 0.074 0.000 0.843 213 E HN 0.156 8.400 8.360 -0.193 0.000 0.530 214 G N -0.044 108.573 108.800 -0.305 0.000 2.448 214 G HA2 -0.191 nan 3.960 nan 0.000 0.219 214 G HA3 -0.191 nan 3.960 nan 0.000 0.219 214 G C 0.722 175.405 174.900 -0.361 0.000 1.127 214 G CA 1.556 46.451 45.100 -0.343 0.000 0.766 214 G HN -0.119 8.195 8.290 -0.360 -0.240 0.552 215 Y N -0.250 119.861 120.300 -0.314 0.000 2.470 215 Y HA 0.075 nan 4.550 nan 0.000 0.302 215 Y C 0.609 175.911 175.900 -0.997 0.000 1.194 215 Y CA -3.011 54.795 58.100 -0.491 0.000 1.271 215 Y CB -2.178 36.044 38.460 -0.396 0.000 1.092 215 Y HN -0.808 7.142 8.280 -0.497 0.032 0.513 216 A N 1.332 123.710 122.820 -0.736 0.000 1.958 216 A HA -0.423 nan 4.320 nan 0.000 0.221 216 A C 1.768 179.063 177.584 -0.483 0.000 1.178 216 A CA 3.340 54.921 52.037 -0.760 0.000 0.642 216 A CB -0.927 17.944 19.000 -0.214 0.000 0.816 216 A HN 0.171 7.882 8.150 -0.439 0.176 0.453 217 K N -1.593 118.629 120.400 -0.297 0.000 2.160 217 K HA -0.263 nan 4.320 nan 0.000 0.206 217 K C 1.516 178.024 176.600 -0.153 0.000 1.047 217 K CA 2.440 58.630 56.287 -0.163 0.000 0.930 217 K CB 0.026 32.463 32.500 -0.104 0.000 0.720 217 K HN 0.164 8.236 8.250 -0.269 0.016 0.450 218 E N -4.191 115.864 120.200 -0.242 0.000 2.498 218 E HA 0.001 nan 4.350 nan 0.000 0.203 218 E C -0.125 176.454 176.600 -0.035 0.000 1.013 218 E CA -0.719 55.597 56.400 -0.139 0.000 0.927 218 E CB 1.255 30.872 29.700 -0.138 0.000 1.012 218 E HN -0.357 7.586 8.360 -0.404 0.175 0.482 219 F N 0.501 120.437 119.950 -0.022 0.000 2.496 219 F HA -0.093 nan 4.527 nan 0.000 0.344 219 F C 0.906 176.664 175.800 -0.070 0.000 1.155 219 F CA -0.777 57.195 58.000 -0.046 0.000 1.302 219 F CB 0.436 39.406 39.000 -0.049 0.000 1.159 219 F HN -0.555 7.478 8.300 -0.273 0.104 0.595 220 D N 1.235 121.710 120.400 0.124 0.000 2.360 220 D HA 0.213 nan 4.640 nan 0.000 0.242 220 D C -0.244 175.975 176.300 -0.135 0.000 1.184 220 D CA -1.762 52.217 54.000 -0.035 0.000 0.930 220 D CB -0.350 40.402 40.800 -0.080 0.000 1.161 220 D HN 0.142 8.603 8.370 0.152 0.000 0.447 221 P HA -0.151 nan 4.420 nan 0.000 0.223 221 P C 0.124 177.118 177.300 -0.511 0.000 1.151 221 P CA 1.878 64.785 63.100 -0.322 0.000 0.787 221 P CB 0.089 31.592 31.700 -0.329 0.000 0.788 222 A N -0.404 121.975 122.820 -0.734 0.000 1.898 222 A HA -0.160 nan 4.320 nan 0.000 0.214 222 A C 2.082 179.406 177.584 -0.433 0.000 1.183 222 A CA 3.031 54.636 52.037 -0.721 0.000 0.622 222 A CB -0.455 17.776 19.000 -1.281 0.000 0.824 222 A HN -0.026 7.911 8.150 -0.701 -0.208 0.444 223 I N -1.767 118.552 120.570 -0.417 0.000 2.226 223 I HA -0.512 nan 4.170 nan 0.000 0.245 223 I C 2.025 178.022 176.117 -0.201 0.000 1.100 223 I CA 2.933 64.051 61.300 -0.303 0.000 1.374 223 I CB -1.393 36.323 38.000 -0.474 0.000 1.057 223 I HN 0.258 8.531 8.210 -0.499 -0.362 0.413 224 T N 1.652 116.136 114.554 -0.115 0.000 2.720 224 T HA -0.367 nan 4.350 nan 0.000 0.268 224 T C 1.904 176.577 174.700 -0.044 0.000 1.037 224 T CA 5.162 67.255 62.100 -0.012 0.000 1.144 224 T CB -0.657 68.224 68.868 0.021 0.000 0.864 224 T HN -0.107 8.057 8.240 -0.127 0.000 0.444 225 E N 1.767 121.932 120.200 -0.057 0.000 2.107 225 E HA -0.305 nan 4.350 nan 0.000 0.191 225 E C 1.649 178.225 176.600 -0.041 0.000 0.982 225 E CA 2.841 59.229 56.400 -0.020 0.000 0.809 225 E CB 0.025 29.755 29.700 0.050 0.000 0.756 225 E HN -0.361 7.854 8.360 -0.104 0.082 0.459 226 Y N 0.680 120.886 120.300 -0.156 0.000 2.181 226 Y HA -0.348 nan 4.550 nan 0.000 0.288 226 Y C 1.967 177.709 175.900 -0.262 0.000 1.146 226 Y CA 3.584 61.572 58.100 -0.187 0.000 1.164 226 Y CB 0.144 38.495 38.460 -0.183 0.000 0.982 226 Y HN -0.052 8.253 8.280 0.041 0.000 0.515 227 I N -1.774 118.614 120.570 -0.303 0.000 2.315 227 I HA -0.624 nan 4.170 nan 0.000 0.248 227 I C 1.556 177.464 176.117 -0.348 0.000 1.117 227 I CA 3.693 64.719 61.300 -0.455 0.000 1.404 227 I CB -0.238 37.608 38.000 -0.258 0.000 1.071 227 I HN 0.027 8.149 8.210 -0.147 0.000 0.419 228 Q N 0.251 119.956 119.800 -0.158 0.000 2.061 228 Q HA -0.449 nan 4.340 nan 0.000 0.204 228 Q C 1.935 177.916 176.000 -0.032 0.000 0.984 228 Q CA 3.936 59.733 55.803 -0.009 0.000 0.846 228 Q CB -0.215 28.517 28.738 -0.009 0.000 0.902 228 Q HN -0.394 7.800 8.270 -0.127 0.000 0.421 229 R N -1.940 118.452 120.500 -0.180 0.000 2.189 229 R HA -0.263 nan 4.340 nan 0.000 0.223 229 R C 1.440 177.514 176.300 -0.377 0.000 1.092 229 R CA 2.489 58.457 56.100 -0.219 0.000 0.989 229 R CB -0.161 29.999 30.300 -0.234 0.000 0.876 229 R HN -0.366 7.777 8.270 -0.210 0.000 0.457 230 K N -3.397 116.653 120.400 -0.585 0.000 2.137 230 K HA -0.040 nan 4.320 nan 0.000 0.202 230 K C 1.906 178.267 176.600 -0.400 0.000 1.052 230 K CA 1.788 57.660 56.287 -0.691 0.000 0.961 230 K CB 0.127 32.003 32.500 -1.040 0.000 0.741 230 K HN -0.397 7.340 8.250 -0.630 0.135 0.452 231 K N -1.379 118.818 120.400 -0.338 0.000 2.116 231 K HA -0.140 nan 4.320 nan 0.000 0.203 231 K C 1.121 177.315 176.600 -0.676 0.000 1.052 231 K CA 2.730 58.764 56.287 -0.421 0.000 0.952 231 K CB 0.699 32.958 32.500 -0.402 0.000 0.729 231 K HN -0.538 7.441 8.250 -0.320 0.079 0.446 232 F N -0.895 118.992 119.950 -0.106 0.000 2.564 232 F HA 0.347 nan 4.527 nan 0.000 0.368 232 F C -2.360 173.385 175.800 -0.091 0.000 1.127 232 F CA -3.053 54.903 58.000 -0.073 0.000 1.170 232 F CB 0.376 39.338 39.000 -0.063 0.000 1.397 232 F HN -0.240 8.058 8.300 -0.003 0.000 0.493 233 P HA 0.175 nan 4.420 nan 0.000 0.271 233 P C -1.995 175.310 177.300 0.008 0.000 1.216 233 P CA -1.133 61.950 63.100 -0.029 0.000 0.771 233 P CB 0.338 32.021 31.700 -0.030 0.000 0.864 234 P HA -0.132 nan 4.420 nan 0.000 0.214 234 P C -0.852 176.452 177.300 0.007 0.000 1.162 234 P CA 1.104 64.204 63.100 0.001 0.000 0.879 234 P CB 0.071 31.764 31.700 -0.012 0.000 0.786 235 D N -1.917 118.487 120.400 0.006 0.000 2.398 235 D HA -0.048 nan 4.640 nan 0.000 0.247 235 D C -0.604 175.706 176.300 0.016 0.000 1.227 235 D CA -0.949 53.058 54.000 0.012 0.000 0.980 235 D CB 0.969 41.777 40.800 0.014 0.000 1.106 235 D HN -0.125 8.246 8.370 0.002 0.000 0.493 236 N N -1.230 117.481 118.700 0.018 0.000 2.623 236 N HA 0.003 nan 4.740 nan 0.000 0.263 236 N C -1.136 174.387 175.510 0.022 0.000 1.218 236 N CA 0.059 53.121 53.050 0.021 0.000 0.949 236 N CB 0.127 38.626 38.487 0.019 0.000 1.270 236 N HN 0.225 8.615 8.380 0.017 0.000 0.507 237 S N 1.745 117.460 115.700 0.026 0.000 2.600 237 S HA 0.000 nan 4.470 nan 0.000 0.265 237 S C -0.404 174.216 174.600 0.034 0.000 1.325 237 S CA 0.148 58.370 58.200 0.036 0.000 1.002 237 S CB 0.713 63.947 63.200 0.057 0.000 0.921 237 S HN -0.439 7.803 8.310 0.024 0.083 0.554 238 A N 1.540 124.386 122.820 0.043 0.000 2.440 238 A HA 0.274 nan 4.320 nan 0.000 0.251 238 A C -2.118 175.506 177.584 0.068 0.000 1.089 238 A CA -1.252 50.808 52.037 0.039 0.000 0.779 238 A CB -1.071 17.952 19.000 0.038 0.000 1.022 238 A HN 0.248 8.424 8.150 0.044 0.000 0.492 239 P HA -0.126 nan 4.420 nan 0.000 0.269 239 P C -1.761 175.675 177.300 0.227 0.000 1.205 239 P CA 0.139 63.270 63.100 0.051 0.000 0.780 239 P CB 0.375 32.046 31.700 -0.049 0.000 0.858 240 Y N 0.623 120.942 120.300 0.032 0.000 2.326 240 Y HA -0.121 nan 4.550 nan 0.000 0.333 240 Y C 0.770 176.744 175.900 0.122 0.000 1.240 240 Y CA 0.581 58.749 58.100 0.114 0.000 1.365 240 Y CB 0.699 39.298 38.460 0.232 0.000 1.289 240 Y HN -0.429 7.978 8.280 0.211 0.000 0.548 241 G N 0.287 109.212 108.800 0.208 0.000 2.569 241 G HA2 0.031 nan 3.960 nan 0.000 0.249 241 G HA3 0.031 nan 3.960 nan 0.000 0.249 241 G C -2.570 172.335 174.900 0.009 0.000 1.216 241 G CA -0.492 44.662 45.100 0.090 0.000 0.845 241 G HN 0.249 8.621 8.290 0.136 0.000 0.568 242 A N 1.248 124.001 122.820 -0.111 0.000 2.318 242 A HA 0.737 nan 4.320 nan 0.000 0.324 242 A C -1.001 176.470 177.584 -0.188 0.000 1.170 242 A CA -0.839 50.981 52.037 -0.361 0.000 0.810 242 A CB 1.589 20.386 19.000 -0.338 0.000 1.198 242 A HN -0.031 8.088 8.150 -0.051 0.000 0.484 243 R N 3.237 123.642 120.500 -0.157 0.000 2.651 243 R HA 0.279 nan 4.340 nan 0.000 0.278 243 R C -2.517 173.849 176.300 0.110 0.000 1.010 243 R CA -1.226 54.863 56.100 -0.018 0.000 0.896 243 R CB 4.010 34.306 30.300 -0.007 0.000 1.211 243 R HN 0.242 8.365 8.270 -0.244 0.000 0.456 244 Y N 0.609 120.905 120.300 -0.007 0.000 2.274 244 Y HA 0.073 nan 4.550 nan 0.000 0.323 244 Y C -1.863 174.070 175.900 0.055 0.000 1.171 244 Y CA -0.173 57.962 58.100 0.059 0.000 1.163 244 Y CB 1.087 39.577 38.460 0.050 0.000 1.183 244 Y HN -0.247 8.116 8.280 0.138 0.000 0.424 245 V N 7.260 127.036 119.914 -0.230 0.000 2.725 245 V HA 0.168 nan 4.120 nan 0.000 0.247 245 V C 0.364 176.298 176.094 -0.267 0.000 1.058 245 V CA 1.293 63.488 62.300 -0.175 0.000 1.080 245 V CB 0.425 32.169 31.823 -0.131 0.000 0.713 245 V HN 0.483 9.069 8.190 -0.292 -0.571 0.465 246 G N -1.650 106.791 108.800 -0.598 0.000 2.144 246 G HA2 -0.313 nan 3.960 nan 0.000 0.218 246 G HA3 -0.313 nan 3.960 nan 0.000 0.218 246 G C -0.977 173.821 174.900 -0.170 0.000 0.988 246 G CA -0.078 44.796 45.100 -0.377 0.000 0.659 246 G HN 0.109 8.199 8.290 -0.876 -0.326 0.522 247 S N -0.861 114.722 115.700 -0.194 0.000 2.561 247 S HA 0.501 nan 4.470 nan 0.000 0.303 247 S C -0.544 173.940 174.600 -0.193 0.000 1.110 247 S CA -2.381 55.744 58.200 -0.125 0.000 1.034 247 S CB 1.114 64.254 63.200 -0.100 0.000 1.010 247 S HN -0.697 7.643 8.310 -0.278 -0.197 0.482 248 M N 7.925 127.425 119.600 -0.167 0.000 2.117 248 M HA -0.277 nan 4.480 nan 0.000 0.262 248 M C 0.774 176.839 176.300 -0.393 0.000 1.065 248 M CA 4.161 59.283 55.300 -0.296 0.000 1.114 248 M CB 0.173 32.668 32.600 -0.175 0.000 1.361 248 M HN 0.154 8.719 8.290 -0.100 -0.335 0.408 249 V N -1.574 118.149 119.914 -0.319 0.000 2.343 249 V HA -0.432 nan 4.120 nan 0.000 0.247 249 V C 1.594 177.463 176.094 -0.375 0.000 1.051 249 V CA 3.992 66.022 62.300 -0.450 0.000 1.036 249 V CB -1.220 30.383 31.823 -0.366 0.000 0.654 249 V HN -0.223 8.165 8.190 -0.223 -0.331 0.451 250 A N -0.972 121.705 122.820 -0.238 0.000 1.898 250 A HA -0.353 nan 4.320 nan 0.000 0.216 250 A C 1.899 179.395 177.584 -0.147 0.000 1.181 250 A CA 3.474 55.424 52.037 -0.145 0.000 0.620 250 A CB -0.706 18.230 19.000 -0.107 0.000 0.819 250 A HN 0.003 8.026 8.150 -0.211 0.000 0.442 251 D N -0.832 119.428 120.400 -0.234 0.000 2.103 251 D HA -0.185 nan 4.640 nan 0.000 0.199 251 D C 2.476 178.616 176.300 -0.267 0.000 0.978 251 D CA 4.024 57.897 54.000 -0.212 0.000 0.829 251 D CB 0.108 40.771 40.800 -0.229 0.000 0.981 251 D HN -0.026 8.176 8.370 -0.281 0.000 0.464 252 V N 0.126 119.755 119.914 -0.474 0.000 2.407 252 V HA -0.387 nan 4.120 nan 0.000 0.248 252 V C 1.834 177.822 176.094 -0.177 0.000 1.055 252 V CA 4.534 66.623 62.300 -0.350 0.000 1.049 252 V CB -0.746 30.815 31.823 -0.436 0.000 0.662 252 V HN 0.428 8.253 8.190 -0.608 0.000 0.455 253 H N 0.336 119.240 119.070 -0.276 0.000 2.357 253 H HA -0.304 nan 4.556 nan 0.000 0.301 253 H C 1.635 176.957 175.328 -0.011 0.000 1.082 253 H CA 3.809 59.803 56.048 -0.090 0.000 1.342 253 H CB 0.129 29.844 29.762 -0.078 0.000 1.389 253 H HN 0.009 8.156 8.280 -0.222 0.000 0.511 254 R N -1.446 119.001 120.500 -0.088 0.000 2.091 254 R HA -0.418 nan 4.340 nan 0.000 0.238 254 R C 2.227 178.523 176.300 -0.008 0.000 1.136 254 R CA 3.985 60.046 56.100 -0.064 0.000 0.959 254 R CB -0.098 30.189 30.300 -0.022 0.000 0.856 254 R HN -0.055 8.194 8.270 -0.035 0.000 0.437 255 T N 2.327 116.888 114.554 0.012 0.000 2.684 255 T HA -0.287 nan 4.350 nan 0.000 0.267 255 T C 2.421 177.133 174.700 0.019 0.000 1.036 255 T CA 4.540 66.675 62.100 0.059 0.000 1.148 255 T CB -0.627 68.294 68.868 0.089 0.000 0.863 255 T HN -0.180 8.056 8.240 -0.008 0.000 0.436 256 L N 1.162 122.368 121.223 -0.028 0.000 1.989 256 L HA -0.328 nan 4.340 nan 0.000 0.211 256 L C 1.268 178.101 176.870 -0.062 0.000 1.071 256 L CA 3.378 58.199 54.840 -0.031 0.000 0.749 256 L CB -0.097 41.957 42.059 -0.009 0.000 0.890 256 L HN -0.139 7.985 8.230 -0.050 0.075 0.431 257 V N -2.649 117.186 119.914 -0.130 0.000 2.488 257 V HA -0.271 nan 4.120 nan 0.000 0.246 257 V C 1.405 177.515 176.094 0.026 0.000 1.046 257 V CA 3.356 65.606 62.300 -0.083 0.000 1.053 257 V CB -0.123 31.599 31.823 -0.169 0.000 0.679 257 V HN -0.415 7.644 8.190 -0.220 0.000 0.458 258 Y N -2.081 118.162 120.300 -0.094 0.000 2.497 258 Y HA 0.005 nan 4.550 nan 0.000 0.265 258 Y C -0.624 175.246 175.900 -0.050 0.000 1.111 258 Y CA 0.427 58.488 58.100 -0.064 0.000 1.288 258 Y CB 2.960 41.384 38.460 -0.060 0.000 1.082 258 Y HN -0.038 8.310 8.280 0.112 0.000 0.536 259 G N -3.378 105.402 108.800 -0.034 0.000 2.699 259 G HA2 -0.391 nan 3.960 nan 0.000 0.686 259 G HA3 -0.391 nan 3.960 nan 0.000 0.686 259 G C -1.284 173.625 174.900 0.016 0.000 1.301 259 G CA -0.526 44.537 45.100 -0.061 0.000 0.816 259 G HN -0.424 7.776 8.290 0.027 0.106 0.595 260 G N -0.976 107.854 108.800 0.050 0.000 2.306 260 G HA2 -0.191 nan 3.960 nan 0.000 0.262 260 G HA3 -0.191 nan 3.960 nan 0.000 0.262 260 G C -2.829 172.194 174.900 0.206 0.000 1.263 260 G CA -0.342 44.840 45.100 0.136 0.000 1.088 260 G HN 0.130 8.443 8.290 0.038 0.000 0.489 261 I N -0.132 120.609 120.570 0.285 0.000 2.686 261 I HA 0.965 nan 4.170 nan 0.000 0.295 261 I C -2.953 173.350 176.117 0.311 0.000 1.114 261 I CA -2.488 58.975 61.300 0.271 0.000 1.038 261 I CB 3.890 42.056 38.000 0.275 0.000 1.238 261 I HN -0.016 8.391 8.210 0.330 0.000 0.420 262 F N 8.496 128.534 119.950 0.147 0.000 2.507 262 F HA 0.816 nan 4.527 nan 0.000 0.325 262 F C -2.703 173.184 175.800 0.145 0.000 1.116 262 F CA -2.302 55.794 58.000 0.160 0.000 0.930 262 F CB 3.937 43.016 39.000 0.131 0.000 1.146 262 F HN 0.732 9.212 8.300 0.300 0.000 0.447 263 M N 6.935 126.080 119.600 -0.760 0.000 2.393 263 M HA 0.484 nan 4.480 nan 0.000 0.299 263 M C -2.358 173.554 176.300 -0.646 0.000 1.103 263 M CA -0.635 54.350 55.300 -0.525 0.000 0.910 263 M CB 3.797 36.231 32.600 -0.276 0.000 1.659 263 M HN 0.653 8.425 8.290 -0.863 0.000 0.445 264 Y N 3.640 123.723 120.300 -0.362 0.000 2.563 264 Y HA 0.443 nan 4.550 nan 0.000 0.351 264 Y C -3.202 172.676 175.900 -0.037 0.000 1.087 264 Y CA -2.498 55.529 58.100 -0.122 0.000 1.272 264 Y CB 2.382 40.864 38.460 0.036 0.000 1.095 264 Y HN 0.865 9.076 8.280 -0.116 0.000 0.620 265 P HA 0.182 nan 4.420 nan 0.000 0.297 265 P C -1.951 175.430 177.300 0.136 0.000 1.303 265 P CA -1.091 62.042 63.100 0.056 0.000 0.753 265 P CB 1.401 33.085 31.700 -0.027 0.000 1.281 266 A N -3.135 119.752 122.820 0.111 0.000 2.242 266 A HA 0.362 nan 4.320 nan 0.000 0.304 266 A C -1.378 176.257 177.584 0.086 0.000 1.100 266 A CA -1.238 50.859 52.037 0.101 0.000 0.860 266 A CB 1.670 20.713 19.000 0.073 0.000 1.168 266 A HN 0.203 8.411 8.150 0.097 0.000 0.503 267 N N -2.449 116.273 118.700 0.037 0.000 3.622 267 N HA 0.144 nan 4.740 nan 0.000 0.352 267 N C -0.390 175.106 175.510 -0.024 0.000 1.559 267 N CA -0.120 52.936 53.050 0.010 0.000 0.801 267 N CB 0.415 38.873 38.487 -0.047 0.000 2.399 267 N HN -0.150 8.134 8.380 0.022 0.109 0.545 268 K N 0.412 120.782 120.400 -0.049 0.000 2.007 268 K HA -0.198 nan 4.320 nan 0.000 0.206 268 K C 0.707 177.282 176.600 -0.043 0.000 1.047 268 K CA 2.100 58.365 56.287 -0.036 0.000 0.937 268 K CB 0.860 33.339 32.500 -0.036 0.000 0.718 268 K HN -0.028 8.360 8.250 -0.072 -0.181 0.438 269 K N -0.331 120.023 120.400 -0.076 0.000 2.295 269 K HA -0.067 nan 4.320 nan 0.000 0.270 269 K C -0.988 175.571 176.600 -0.068 0.000 1.011 269 K CA 0.513 56.756 56.287 -0.073 0.000 0.953 269 K CB 0.643 33.077 32.500 -0.109 0.000 0.956 269 K HN -0.367 8.140 8.250 -0.105 -0.320 0.477 270 S N 1.628 117.311 115.700 -0.030 0.000 3.527 270 S HA -0.202 nan 4.470 nan 0.000 0.409 270 S C -0.811 173.795 174.600 0.011 0.000 0.900 270 S CA -0.132 58.067 58.200 -0.002 0.000 1.320 270 S CB -1.180 62.030 63.200 0.017 0.000 0.915 270 S HN 0.573 8.870 8.310 -0.022 0.000 0.575 271 P HA -0.113 nan 4.420 nan 0.000 0.225 271 P C -0.317 176.997 177.300 0.024 0.000 1.148 271 P CA 1.706 64.816 63.100 0.017 0.000 0.779 271 P CB 0.106 31.812 31.700 0.011 0.000 0.780 272 K N -3.471 116.942 120.400 0.022 0.000 2.387 272 K HA 0.129 nan 4.320 nan 0.000 0.203 272 K C -0.573 176.045 176.600 0.030 0.000 1.030 272 K CA -0.521 55.779 56.287 0.020 0.000 1.099 272 K CB 0.292 32.797 32.500 0.009 0.000 0.863 272 K HN -0.477 7.724 8.250 0.019 0.060 0.529 273 G N -0.938 107.895 108.800 0.056 0.000 2.746 273 G HA2 -0.422 nan 3.960 nan 0.000 0.685 273 G HA3 -0.422 nan 3.960 nan 0.000 0.685 273 G C -1.088 173.827 174.900 0.025 0.000 1.350 273 G CA -0.167 44.991 45.100 0.096 0.000 0.837 273 G HN -0.607 7.542 8.290 0.056 0.175 0.564 274 K N 0.535 120.895 120.400 -0.068 0.000 2.168 274 K HA 0.018 nan 4.320 nan 0.000 0.201 274 K C -0.150 176.325 176.600 -0.207 0.000 1.049 274 K CA 0.527 56.705 56.287 -0.183 0.000 0.974 274 K CB 0.788 33.081 32.500 -0.345 0.000 0.792 274 K HN 0.264 8.483 8.250 -0.051 0.000 0.463 275 L N -0.785 120.265 121.223 -0.288 0.000 2.485 275 L HA -0.075 nan 4.340 nan 0.000 0.275 275 L C -0.687 176.100 176.870 -0.137 0.000 1.207 275 L CA 0.168 54.897 54.840 -0.186 0.000 0.855 275 L CB -0.125 41.855 42.059 -0.131 0.000 1.114 275 L HN -0.202 7.831 8.230 -0.328 0.000 0.485 276 R N 0.526 120.916 120.500 -0.182 0.000 2.404 276 R HA 0.287 nan 4.340 nan 0.000 0.291 276 R C 0.628 176.722 176.300 -0.343 0.000 1.025 276 R CA -0.669 55.246 56.100 -0.309 0.000 0.991 276 R CB 0.333 30.285 30.300 -0.579 0.000 1.053 276 R HN -0.014 8.468 8.270 -0.160 -0.309 0.479 277 L N 5.178 126.249 121.223 -0.253 0.000 1.994 277 L HA -0.235 nan 4.340 nan 0.000 0.208 277 L C 0.549 177.326 176.870 -0.155 0.000 1.071 277 L CA 3.702 58.450 54.840 -0.152 0.000 0.745 277 L CB 0.156 42.167 42.059 -0.080 0.000 0.892 277 L HN 0.704 8.693 8.230 -0.216 0.110 0.431 278 L N -4.106 116.993 121.223 -0.208 0.000 2.093 278 L HA -0.327 nan 4.340 nan 0.000 0.208 278 L C 0.476 177.383 176.870 0.063 0.000 1.085 278 L CA 2.735 57.567 54.840 -0.013 0.000 0.755 278 L CB 0.162 42.282 42.059 0.103 0.000 0.904 278 L HN -0.031 8.011 8.230 -0.313 0.000 0.435 279 Y N -11.769 108.551 120.300 0.033 0.000 2.527 279 Y HA 0.128 nan 4.550 nan 0.000 0.247 279 Y C -0.903 175.007 175.900 0.016 0.000 1.138 279 Y CA -1.517 56.598 58.100 0.024 0.000 1.228 279 Y CB 0.345 38.812 38.460 0.012 0.000 1.252 279 Y HN -0.650 7.203 8.280 -0.712 0.000 0.531 280 E N -1.025 119.180 120.200 0.008 0.000 2.713 280 E HA 0.116 nan 4.350 nan 0.000 0.201 280 E C 1.407 178.001 176.600 -0.010 0.000 0.935 280 E CA 1.253 57.667 56.400 0.022 0.000 1.273 280 E CB 2.284 31.987 29.700 0.003 0.000 1.221 280 E HN -0.552 7.712 8.360 -0.160 0.000 0.547 281 C N 1.039 120.319 119.300 -0.035 0.000 2.462 281 C HA -0.239 nan 4.460 nan 0.000 0.278 281 C C 1.790 176.793 174.990 0.022 0.000 1.253 281 C CA 5.058 64.078 59.018 0.003 0.000 1.713 281 C CB -0.968 26.769 27.740 -0.006 0.000 2.049 281 C HN 0.160 8.338 8.230 -0.088 0.000 0.477 282 N N -0.252 118.457 118.700 0.015 0.000 2.106 282 N HA -0.107 nan 4.740 nan 0.000 0.188 282 N C -1.117 174.415 175.510 0.036 0.000 1.029 282 N CA 4.898 57.974 53.050 0.042 0.000 0.848 282 N CB -1.594 36.925 38.487 0.054 0.000 1.007 282 N HN -0.007 8.369 8.380 -0.006 0.000 0.423 283 P HA -0.282 nan 4.420 nan 0.000 0.216 283 P C 1.292 178.609 177.300 0.027 0.000 1.153 283 P CA 3.204 66.269 63.100 -0.057 0.000 0.858 283 P CB -0.243 31.391 31.700 -0.111 0.000 0.789 284 M N -4.175 115.449 119.600 0.039 0.000 2.200 284 M HA -0.162 nan 4.480 nan 0.000 0.265 284 M C 2.069 178.421 176.300 0.087 0.000 1.066 284 M CA 1.654 56.991 55.300 0.063 0.000 1.127 284 M CB -1.151 31.452 32.600 0.005 0.000 1.379 284 M HN -0.769 7.521 8.290 0.020 0.013 0.420 285 A N 0.460 123.333 122.820 0.087 0.000 1.898 285 A HA -0.256 nan 4.320 nan 0.000 0.216 285 A C 1.642 179.296 177.584 0.116 0.000 1.181 285 A CA 3.203 55.294 52.037 0.089 0.000 0.620 285 A CB -1.034 18.014 19.000 0.080 0.000 0.819 285 A HN 0.187 8.381 8.150 0.073 0.000 0.442 286 Y N -0.817 119.484 120.300 0.002 0.000 2.181 286 Y HA -0.467 nan 4.550 nan 0.000 0.288 286 Y C 1.991 177.889 175.900 -0.003 0.000 1.146 286 Y CA 4.244 62.342 58.100 -0.003 0.000 1.164 286 Y CB 0.297 38.744 38.460 -0.022 0.000 0.982 286 Y HN 0.161 8.578 8.280 0.227 0.000 0.515 287 V N 0.341 120.393 119.914 0.231 0.000 2.255 287 V HA -0.570 nan 4.120 nan 0.000 0.247 287 V C 2.212 178.344 176.094 0.064 0.000 1.051 287 V CA 4.854 67.239 62.300 0.141 0.000 1.018 287 V CB -0.861 31.052 31.823 0.149 0.000 0.641 287 V HN 0.147 8.471 8.190 0.224 0.000 0.445 288 M N -1.865 117.773 119.600 0.064 0.000 2.080 288 M HA -0.452 nan 4.480 nan 0.000 0.260 288 M C 2.580 178.877 176.300 -0.005 0.000 1.068 288 M CA 2.411 57.732 55.300 0.036 0.000 1.109 288 M CB -1.507 31.122 32.600 0.049 0.000 1.342 288 M HN 0.193 8.536 8.290 0.087 0.000 0.405 289 E N -0.477 119.702 120.200 -0.034 0.000 2.077 289 E HA -0.345 nan 4.350 nan 0.000 0.193 289 E C 3.041 179.574 176.600 -0.112 0.000 0.989 289 E CA 3.075 59.431 56.400 -0.074 0.000 0.800 289 E CB -0.265 29.376 29.700 -0.098 0.000 0.746 289 E HN 0.057 8.407 8.360 -0.018 0.000 0.452 290 K N -1.441 118.856 120.400 -0.171 0.000 2.211 290 K HA -0.215 nan 4.320 nan 0.000 0.203 290 K C 1.552 178.110 176.600 -0.069 0.000 1.050 290 K CA 1.892 58.084 56.287 -0.157 0.000 0.945 290 K CB -0.346 32.037 32.500 -0.195 0.000 0.732 290 K HN -0.199 7.934 8.250 -0.195 0.000 0.451 291 A N -5.653 117.142 122.820 -0.041 0.000 2.251 291 A HA 0.129 nan 4.320 nan 0.000 0.209 291 A C -0.393 177.178 177.584 -0.022 0.000 1.187 291 A CA -0.067 51.956 52.037 -0.022 0.000 0.823 291 A CB 0.118 19.115 19.000 -0.004 0.000 0.846 291 A HN -0.120 7.895 8.150 -0.037 0.113 0.486 292 G N -4.175 104.608 108.800 -0.029 0.000 2.130 292 G HA2 -0.278 nan 3.960 nan 0.000 0.216 292 G HA3 -0.278 nan 3.960 nan 0.000 0.216 292 G C -0.446 174.447 174.900 -0.012 0.000 0.999 292 G CA -0.345 44.742 45.100 -0.022 0.000 0.686 292 G HN -0.212 7.863 8.290 -0.040 0.191 0.515 293 G N -0.619 108.177 108.800 -0.007 0.000 2.932 293 G HA2 0.787 nan 3.960 nan 0.000 0.283 293 G HA3 0.787 nan 3.960 nan 0.000 0.283 293 G C -1.902 173.001 174.900 0.005 0.000 1.336 293 G CA -1.223 43.882 45.100 0.007 0.000 1.056 293 G HN -0.107 8.077 8.290 -0.013 0.099 0.522 294 L N -2.238 118.994 121.223 0.014 0.000 2.303 294 L HA 0.367 nan 4.340 nan 0.000 0.266 294 L C -1.949 174.932 176.870 0.019 0.000 1.011 294 L CA -1.186 53.658 54.840 0.006 0.000 0.818 294 L CB 3.329 45.386 42.059 -0.003 0.000 1.326 294 L HN -0.013 8.232 8.230 0.025 0.000 0.435 295 A N -1.801 121.027 122.820 0.012 0.000 2.402 295 A HA 0.718 nan 4.320 nan 0.000 0.291 295 A C -1.971 175.612 177.584 -0.001 0.000 1.051 295 A CA -0.374 51.678 52.037 0.024 0.000 0.716 295 A CB 2.518 21.543 19.000 0.040 0.000 1.223 295 A HN 0.177 8.328 8.150 0.002 0.000 0.425 296 T N 4.397 118.940 114.554 -0.020 0.000 2.889 296 T HA 0.517 nan 4.350 nan 0.000 0.315 296 T C -0.495 174.157 174.700 -0.080 0.000 1.291 296 T CA -1.080 60.984 62.100 -0.060 0.000 1.028 296 T CB 3.022 71.833 68.868 -0.095 0.000 1.235 296 T HN 0.408 8.643 8.240 -0.008 0.000 0.491 297 T N 5.687 120.182 114.554 -0.098 0.000 3.023 297 T HA 0.101 nan 4.350 nan 0.000 0.266 297 T C 0.435 174.997 174.700 -0.231 0.000 1.093 297 T CA 2.386 64.420 62.100 -0.110 0.000 1.129 297 T CB 0.346 69.168 68.868 -0.076 0.000 0.899 297 T HN 0.634 8.822 8.240 -0.086 0.000 0.491 298 G N -0.701 107.884 108.800 -0.358 0.000 2.339 298 G HA2 -0.253 nan 3.960 nan 0.000 0.209 298 G HA3 -0.253 nan 3.960 nan 0.000 0.209 298 G C -1.051 173.562 174.900 -0.478 0.000 1.015 298 G CA 0.184 44.828 45.100 -0.759 0.000 0.635 298 G HN -0.396 7.668 8.290 -0.263 0.068 0.499 299 K N 0.997 121.245 120.400 -0.252 0.000 2.230 299 K HA 0.134 nan 4.320 nan 0.000 0.219 299 K C 0.072 176.615 176.600 -0.094 0.000 1.033 299 K CA 0.619 56.825 56.287 -0.135 0.000 0.937 299 K CB 0.930 33.383 32.500 -0.078 0.000 1.018 299 K HN -0.100 7.932 8.250 -0.221 0.086 0.463 300 E N -1.812 118.346 120.200 -0.070 0.000 2.254 300 E HA 0.090 nan 4.350 nan 0.000 0.261 300 E C -1.526 175.047 176.600 -0.046 0.000 1.051 300 E CA -1.123 55.249 56.400 -0.045 0.000 0.902 300 E CB 0.839 30.523 29.700 -0.026 0.000 1.168 300 E HN -0.255 8.065 8.360 -0.067 0.000 0.423 301 A N -0.721 122.082 122.820 -0.027 0.000 2.409 301 A HA 0.142 nan 4.320 nan 0.000 0.262 301 A C 1.237 178.819 177.584 -0.004 0.000 1.113 301 A CA 0.265 52.292 52.037 -0.017 0.000 0.790 301 A CB 0.503 19.499 19.000 -0.007 0.000 1.046 301 A HN 0.302 8.439 8.150 -0.022 0.000 0.496 302 V N 5.028 124.944 119.914 0.004 0.000 2.324 302 V HA -0.425 nan 4.120 nan 0.000 0.250 302 V C 1.706 177.820 176.094 0.033 0.000 1.060 302 V CA 4.045 66.355 62.300 0.017 0.000 1.042 302 V CB -0.418 31.421 31.823 0.027 0.000 0.650 302 V HN -0.053 8.138 8.190 0.001 0.000 0.450 303 L N -3.559 117.691 121.223 0.046 0.000 2.353 303 L HA -0.374 nan 4.340 nan 0.000 0.220 303 L C 1.298 178.208 176.870 0.065 0.000 1.133 303 L CA 2.589 57.472 54.840 0.072 0.000 0.798 303 L CB -0.885 41.223 42.059 0.082 0.000 0.922 303 L HN -0.071 8.164 8.230 0.038 0.018 0.445 304 D N -2.335 118.089 120.400 0.040 0.000 2.339 304 D HA 0.009 nan 4.640 nan 0.000 0.217 304 D C 0.120 176.434 176.300 0.023 0.000 1.050 304 D CA 1.086 55.105 54.000 0.031 0.000 0.856 304 D CB 0.407 41.218 40.800 0.019 0.000 0.922 304 D HN -0.658 7.684 8.370 0.029 0.046 0.518 305 I N 1.956 122.539 120.570 0.022 0.000 2.494 305 I HA -0.253 nan 4.170 nan 0.000 0.289 305 I C -0.752 175.373 176.117 0.013 0.000 1.106 305 I CA 0.685 61.992 61.300 0.011 0.000 1.369 305 I CB -0.074 37.930 38.000 0.007 0.000 1.410 305 I HN -0.621 7.546 8.210 0.028 0.059 0.523 306 V N 8.647 128.563 119.914 0.004 0.000 2.470 306 V HA 0.051 nan 4.120 nan 0.000 0.276 306 V C -1.375 174.713 176.094 -0.011 0.000 1.040 306 V CA -2.463 59.834 62.300 -0.006 0.000 1.008 306 V CB -0.519 31.298 31.823 -0.010 0.000 0.990 306 V HN 0.200 8.391 8.190 0.002 0.000 0.477 307 P HA 0.359 nan 4.420 nan 0.000 0.275 307 P C -1.283 176.002 177.300 -0.025 0.000 1.228 307 P CA -0.042 63.046 63.100 -0.020 0.000 0.786 307 P CB 0.768 32.456 31.700 -0.021 0.000 0.927 308 T N 0.701 115.242 114.554 -0.020 0.000 2.955 308 T HA 0.159 nan 4.350 nan 0.000 0.251 308 T C -0.997 173.693 174.700 -0.017 0.000 1.002 308 T CA 0.447 62.536 62.100 -0.017 0.000 0.970 308 T CB 1.136 69.998 68.868 -0.010 0.000 1.091 308 T HN 0.673 9.314 8.240 -0.019 -0.412 0.495 309 D N -0.093 120.295 120.400 -0.020 0.000 2.756 309 D HA 0.206 nan 4.640 nan 0.000 0.226 309 D C 1.013 177.284 176.300 -0.048 0.000 1.186 309 D CA -1.115 52.872 54.000 -0.022 0.000 0.845 309 D CB 2.689 43.493 40.800 0.006 0.000 1.610 309 D HN -0.648 7.915 8.370 -0.021 -0.205 0.465 310 I N -2.318 118.190 120.570 -0.104 0.000 2.546 310 I HA -0.076 nan 4.170 nan 0.000 0.255 310 I C 0.172 176.151 176.117 -0.230 0.000 1.163 310 I CA 1.956 63.141 61.300 -0.192 0.000 1.457 310 I CB 0.094 37.900 38.000 -0.323 0.000 1.092 310 I HN 0.544 8.697 8.210 -0.095 0.000 0.434 311 H N -3.047 116.064 119.070 0.068 0.000 2.520 311 H HA 0.233 nan 4.556 nan 0.000 0.284 311 H C -0.560 174.748 175.328 -0.034 0.000 1.037 311 H CA -1.615 54.471 56.048 0.063 0.000 1.168 311 H CB -0.722 29.100 29.762 0.101 0.000 1.497 311 H HN -0.720 7.942 8.280 -0.004 -0.385 0.547 312 Q N 1.634 121.448 119.800 0.023 0.000 2.333 312 Q HA -0.229 nan 4.340 nan 0.000 0.299 312 Q C -0.483 175.484 176.000 -0.055 0.000 1.067 312 Q CA 0.839 56.635 55.803 -0.012 0.000 0.943 312 Q CB 1.093 29.817 28.738 -0.023 0.000 1.233 312 Q HN -0.749 7.369 8.270 0.004 0.155 0.401 313 R N 2.967 123.444 120.500 -0.039 0.000 2.691 313 R HA 0.732 nan 4.340 nan 0.000 0.259 313 R C -1.337 174.940 176.300 -0.038 0.000 1.048 313 R CA -0.733 55.334 56.100 -0.053 0.000 1.086 313 R CB 2.076 32.355 30.300 -0.035 0.000 1.166 313 R HN 0.181 8.440 8.270 -0.018 0.000 0.526 314 A N -0.273 122.527 122.820 -0.033 0.000 2.594 314 A HA 0.482 nan 4.320 nan 0.000 0.295 314 A C -3.454 174.140 177.584 0.017 0.000 1.071 314 A CA -2.395 49.636 52.037 -0.010 0.000 0.685 314 A CB 1.997 20.989 19.000 -0.013 0.000 1.285 314 A HN 0.448 8.571 8.150 -0.046 0.000 0.405 315 P HA 0.359 nan 4.420 nan 0.000 0.280 315 P C -2.129 175.204 177.300 0.055 0.000 1.244 315 P CA -0.125 63.012 63.100 0.062 0.000 0.784 315 P CB 0.601 32.322 31.700 0.035 0.000 0.913 316 I N 2.930 123.559 120.570 0.099 0.000 2.686 316 I HA 0.810 nan 4.170 nan 0.000 0.295 316 I C -2.493 173.669 176.117 0.074 0.000 1.114 316 I CA -1.348 60.009 61.300 0.095 0.000 1.038 316 I CB 4.216 42.313 38.000 0.162 0.000 1.238 316 I HN 0.161 8.461 8.210 0.150 0.000 0.420 317 I N 6.230 126.825 120.570 0.043 0.000 2.571 317 I HA 0.782 nan 4.170 nan 0.000 0.289 317 I C -2.190 173.965 176.117 0.063 0.000 1.115 317 I CA -0.659 60.649 61.300 0.014 0.000 1.045 317 I CB 3.047 41.004 38.000 -0.071 0.000 1.238 317 I HN 0.378 8.606 8.210 0.028 0.000 0.424 318 L N 1.782 123.086 121.223 0.135 0.000 2.479 318 L HA 0.953 nan 4.340 nan 0.000 0.255 318 L C -1.615 175.345 176.870 0.149 0.000 1.026 318 L CA -1.673 53.249 54.840 0.137 0.000 0.842 318 L CB 3.088 45.253 42.059 0.176 0.000 1.444 318 L HN 0.853 9.183 8.230 0.166 0.000 0.409 319 G N -2.490 106.375 108.800 0.107 0.000 2.291 319 G HA2 -0.130 nan 3.960 nan 0.000 0.249 319 G HA3 -0.130 nan 3.960 nan 0.000 0.249 319 G C -1.934 173.007 174.900 0.069 0.000 1.340 319 G CA 0.230 45.393 45.100 0.105 0.000 1.017 319 G HN -0.054 8.284 8.290 0.080 0.000 0.470 320 S N 2.148 117.890 115.700 0.070 0.000 2.546 320 S HA 0.237 nan 4.470 nan 0.000 0.290 320 S C -0.356 174.273 174.600 0.047 0.000 1.290 320 S CA -1.163 57.066 58.200 0.048 0.000 1.069 320 S CB -1.051 62.177 63.200 0.047 0.000 0.846 320 S HN -0.018 8.348 8.310 0.093 0.000 0.495 321 P HA -0.232 nan 4.420 nan 0.000 0.216 321 P C 1.539 178.858 177.300 0.031 0.000 1.153 321 P CA 2.732 65.845 63.100 0.022 0.000 0.858 321 P CB 0.268 31.974 31.700 0.011 0.000 0.789 322 E N -2.323 117.903 120.200 0.044 0.000 2.204 322 E HA -0.278 nan 4.350 nan 0.000 0.194 322 E C 2.788 179.444 176.600 0.094 0.000 0.989 322 E CA 2.890 59.327 56.400 0.061 0.000 0.824 322 E CB -0.425 29.313 29.700 0.064 0.000 0.756 322 E HN -0.290 8.094 8.360 0.039 0.000 0.477 323 D N 1.151 121.622 120.400 0.118 0.000 2.110 323 D HA -0.108 nan 4.640 nan 0.000 0.202 323 D C 2.180 178.508 176.300 0.047 0.000 0.975 323 D CA 3.018 57.123 54.000 0.174 0.000 0.839 323 D CB 0.024 40.973 40.800 0.249 0.000 0.996 323 D HN -0.549 7.761 8.370 0.101 0.121 0.464 324 V N 0.269 120.189 119.914 0.011 0.000 2.324 324 V HA -0.456 nan 4.120 nan 0.000 0.250 324 V C 2.344 178.399 176.094 -0.064 0.000 1.060 324 V CA 4.598 66.864 62.300 -0.056 0.000 1.042 324 V CB -0.941 30.870 31.823 -0.020 0.000 0.650 324 V HN 0.108 8.326 8.190 0.047 0.000 0.450 325 T N 1.204 115.749 114.554 -0.015 0.000 2.652 325 T HA -0.403 nan 4.350 nan 0.000 0.267 325 T C 1.240 175.944 174.700 0.006 0.000 1.039 325 T CA 5.063 67.161 62.100 -0.004 0.000 1.153 325 T CB -0.573 68.304 68.868 0.015 0.000 0.863 325 T HN 0.087 8.330 8.240 0.005 0.000 0.428 326 E N 1.782 122.004 120.200 0.036 0.000 2.171 326 E HA -0.371 nan 4.350 nan 0.000 0.197 326 E C 1.931 178.556 176.600 0.042 0.000 0.997 326 E CA 2.979 59.430 56.400 0.085 0.000 0.810 326 E CB -0.157 29.657 29.700 0.191 0.000 0.738 326 E HN -0.715 7.676 8.360 0.052 0.000 0.467 327 L N -0.512 120.614 121.223 -0.162 0.000 2.109 327 L HA -0.187 nan 4.340 nan 0.000 0.207 327 L C 1.535 178.441 176.870 0.060 0.000 1.086 327 L CA 2.861 57.564 54.840 -0.229 0.000 0.760 327 L CB -0.066 41.671 42.059 -0.536 0.000 0.910 327 L HN -0.574 7.520 8.230 -0.216 0.006 0.437 328 L N -1.151 120.080 121.223 0.014 0.000 2.093 328 L HA -0.509 nan 4.340 nan 0.000 0.208 328 L C 2.009 178.939 176.870 0.100 0.000 1.085 328 L CA 3.497 58.362 54.840 0.042 0.000 0.755 328 L CB -0.582 41.460 42.059 -0.028 0.000 0.904 328 L HN -0.193 7.916 8.230 -0.043 0.095 0.435 329 E N -0.219 120.024 120.200 0.071 0.000 2.038 329 E HA -0.415 nan 4.350 nan 0.000 0.195 329 E C 2.554 179.214 176.600 0.100 0.000 1.000 329 E CA 3.403 59.845 56.400 0.071 0.000 0.803 329 E CB -0.171 29.560 29.700 0.053 0.000 0.750 329 E HN 0.068 8.456 8.360 0.046 0.000 0.448 330 I N -0.477 120.162 120.570 0.115 0.000 2.264 330 I HA -0.535 nan 4.170 nan 0.000 0.248 330 I C 2.083 178.317 176.117 0.195 0.000 1.111 330 I CA 3.980 65.360 61.300 0.133 0.000 1.382 330 I CB -0.270 37.797 38.000 0.113 0.000 1.060 330 I HN -0.590 7.683 8.210 0.105 0.000 0.418 331 Y N -0.641 119.703 120.300 0.074 0.000 2.145 331 Y HA -0.557 nan 4.550 nan 0.000 0.286 331 Y C 2.672 178.625 175.900 0.088 0.000 1.145 331 Y CA 4.364 62.500 58.100 0.060 0.000 1.148 331 Y CB -0.308 38.145 38.460 -0.011 0.000 0.981 331 Y HN -0.231 8.155 8.280 0.315 0.083 0.507 332 Q N -1.980 117.951 119.800 0.219 0.000 2.124 332 Q HA -0.335 nan 4.340 nan 0.000 0.202 332 Q C 1.851 177.901 176.000 0.083 0.000 0.977 332 Q CA 2.824 58.702 55.803 0.124 0.000 0.850 332 Q CB 0.129 28.914 28.738 0.077 0.000 0.901 332 Q HN -0.086 8.312 8.270 0.213 0.000 0.429 333 K N -1.812 118.623 120.400 0.059 0.000 2.706 333 K HA -0.145 nan 4.320 nan 0.000 0.217 333 K C -0.743 175.767 176.600 -0.149 0.000 1.019 333 K CA 0.612 56.873 56.287 -0.044 0.000 1.181 333 K CB -0.792 31.667 32.500 -0.068 0.000 0.940 333 K HN -0.450 7.852 8.250 0.086 0.000 0.491 334 H N -3.529 115.542 119.070 0.002 0.000 3.109 334 H HA 0.094 nan 4.556 nan 0.000 0.248 334 H C -1.909 173.424 175.328 0.008 0.000 1.177 334 H CA -0.326 55.714 56.048 -0.014 0.000 0.977 334 H CB 1.189 30.917 29.762 -0.055 0.000 2.165 334 H HN -0.743 7.501 8.280 0.132 0.115 0.693 335 A N 0.000 122.883 122.820 0.104 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.084 52.037 0.078 0.000 0.836 335 A CB 0.000 19.050 19.000 0.084 0.000 0.831 335 A HN 0.000 8.190 8.150 0.066 0.000 0.486