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 3a29_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XVKKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.322 176.300 0.037 0.000 2.045 9 D CA 0.000 54.017 54.000 0.028 0.000 0.868 9 D CB 0.000 40.819 40.800 0.032 0.000 0.688 10 V N 3.086 123.022 119.914 0.037 0.000 2.872 10 V HA 0.369 4.489 4.120 0.000 0.000 0.307 10 V C -0.275 175.861 176.094 0.070 0.000 1.072 10 V CA 0.422 62.750 62.300 0.047 0.000 1.148 10 V CB 1.062 32.909 31.823 0.040 0.000 0.954 10 V HN 0.600 nan 8.190 nan 0.000 0.490 11 N N 2.352 121.109 118.700 0.095 0.000 2.235 11 N HA 0.583 5.323 4.740 0.000 0.000 0.293 11 N C -0.772 174.848 175.510 0.184 0.000 1.083 11 N CA -0.009 53.128 53.050 0.145 0.000 0.801 11 N CB 2.479 41.073 38.487 0.178 0.000 1.559 11 N HN 0.929 nan 8.380 nan 0.000 0.472 12 T N -0.486 114.178 114.554 0.184 0.000 2.942 12 T HA 0.345 4.695 4.350 0.000 0.000 0.289 12 T C 1.257 176.031 174.700 0.124 0.000 1.044 12 T CA -0.697 61.507 62.100 0.172 0.000 1.023 12 T CB 1.287 70.217 68.868 0.104 0.000 1.123 12 T HN 0.238 nan 8.240 nan 0.000 0.512 13 L N 1.273 122.465 121.223 -0.052 0.000 2.012 13 L HA -0.012 4.329 4.340 0.000 0.000 0.210 13 L C 2.594 179.382 176.870 -0.135 0.000 1.073 13 L CA 2.297 56.873 54.840 -0.440 0.000 0.748 13 L CB -1.413 40.327 42.059 -0.530 0.000 0.891 13 L HN 0.969 nan 8.230 nan 0.000 0.431 14 T N -0.690 113.840 114.554 -0.040 0.000 2.684 14 T HA -0.265 4.085 4.350 0.000 0.000 0.267 14 T C 2.023 176.730 174.700 0.011 0.000 1.036 14 T CA 1.882 63.972 62.100 -0.017 0.000 1.148 14 T CB -0.267 68.601 68.868 -0.000 0.000 0.863 14 T HN 0.313 nan 8.240 nan 0.000 0.436 15 R N -0.151 120.380 120.500 0.051 0.000 2.081 15 R HA -0.046 4.294 4.340 0.000 0.000 0.235 15 R C 2.164 178.513 176.300 0.082 0.000 1.131 15 R CA 1.337 57.474 56.100 0.061 0.000 0.960 15 R CB -0.547 29.803 30.300 0.084 0.000 0.856 15 R HN 0.401 nan 8.270 nan 0.000 0.436 16 F N 0.220 120.171 119.950 0.001 0.000 2.095 16 F HA -0.213 4.314 4.527 0.000 0.000 0.298 16 F C 1.889 177.680 175.800 -0.015 0.000 1.104 16 F CA 1.649 59.667 58.000 0.030 0.000 1.232 16 F CB -0.491 38.573 39.000 0.107 0.000 0.987 16 F HN -0.166 nan 8.300 nan 0.000 0.475 17 V N 0.354 120.275 119.914 0.012 0.000 2.343 17 V HA -0.333 3.787 4.120 0.000 0.000 0.247 17 V C 2.378 178.384 176.094 -0.146 0.000 1.051 17 V CA 2.126 64.366 62.300 -0.101 0.000 1.036 17 V CB -0.598 31.192 31.823 -0.056 0.000 0.654 17 V HN 0.492 nan 8.190 nan 0.000 0.451 18 M N 0.250 119.793 119.600 -0.096 0.000 2.117 18 M HA -0.151 4.329 4.480 0.000 0.000 0.262 18 M C 1.911 178.148 176.300 -0.104 0.000 1.065 18 M CA 1.977 57.228 55.300 -0.082 0.000 1.114 18 M CB -0.564 32.006 32.600 -0.049 0.000 1.361 18 M HN 0.319 nan 8.290 nan 0.000 0.408 19 E N 0.082 120.200 120.200 -0.136 0.000 2.047 19 E HA -0.167 4.183 4.350 0.000 0.000 0.191 19 E C 1.853 178.339 176.600 -0.190 0.000 0.987 19 E CA 1.597 57.910 56.400 -0.145 0.000 0.799 19 E CB -0.221 29.394 29.700 -0.141 0.000 0.752 19 E HN 0.496 nan 8.360 nan 0.000 0.449 20 E N -0.382 119.631 120.200 -0.311 0.000 2.110 20 E HA -0.100 4.250 4.350 0.000 0.000 0.193 20 E C 2.054 178.563 176.600 -0.151 0.000 0.988 20 E CA 1.126 57.361 56.400 -0.276 0.000 0.804 20 E CB -0.661 28.798 29.700 -0.401 0.000 0.745 20 E HN 0.424 nan 8.360 nan 0.000 0.458 21 G N 1.102 109.822 108.800 -0.133 0.000 2.402 21 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 21 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 21 G C 1.735 176.602 174.900 -0.055 0.000 1.162 21 G CA 0.406 45.460 45.100 -0.077 0.000 0.777 21 G HN 0.159 nan 8.290 nan 0.000 0.539 22 R N 0.292 120.753 120.500 -0.064 0.000 2.096 22 R HA -0.038 4.302 4.340 0.000 0.000 0.235 22 R C 2.630 178.906 176.300 -0.040 0.000 1.127 22 R CA 1.403 57.476 56.100 -0.046 0.000 0.968 22 R CB -0.161 30.111 30.300 -0.047 0.000 0.861 22 R HN 0.319 nan 8.270 nan 0.000 0.440 23 K N -0.195 120.174 120.400 -0.053 0.000 2.057 23 K HA -0.065 4.255 4.320 0.000 0.000 0.206 23 K C 2.030 178.615 176.600 -0.025 0.000 1.050 23 K CA 1.283 57.546 56.287 -0.041 0.000 0.935 23 K CB -0.124 32.343 32.500 -0.054 0.000 0.715 23 K HN 0.117 nan 8.250 nan 0.000 0.439 24 A N 1.283 124.088 122.820 -0.025 0.000 2.076 24 A HA -0.155 4.165 4.320 0.000 0.000 0.220 24 A C 0.428 178.014 177.584 0.003 0.000 1.160 24 A CA 0.983 53.017 52.037 -0.004 0.000 0.653 24 A CB -0.443 18.559 19.000 0.004 0.000 0.801 24 A HN 0.387 nan 8.150 nan 0.000 0.455 25 R N -1.647 118.851 120.500 -0.003 0.000 3.336 25 R HA -0.174 4.166 4.340 0.000 0.000 0.260 25 R C 0.636 176.941 176.300 0.009 0.000 1.032 25 R CA 0.158 56.258 56.100 0.000 0.000 0.693 25 R CB -2.383 27.917 30.300 -0.000 0.000 1.134 25 R HN 0.686 nan 8.270 nan 0.000 0.433 26 G N -0.544 108.265 108.800 0.015 0.000 3.008 26 G HA2 0.315 4.276 3.960 0.000 0.000 0.181 26 G HA3 0.315 4.276 3.960 0.000 0.000 0.181 26 G C 1.016 175.930 174.900 0.024 0.000 1.309 26 G CA 0.144 45.260 45.100 0.026 0.000 1.009 26 G HN 0.184 nan 8.290 nan 0.000 0.584 27 T N -3.507 111.069 114.554 0.036 0.000 3.067 27 T HA 0.323 4.673 4.350 0.000 0.000 0.261 27 T C 1.796 176.514 174.700 0.030 0.000 1.110 27 T CA 1.281 63.400 62.100 0.031 0.000 1.113 27 T CB 0.029 68.920 68.868 0.038 0.000 0.917 27 T HN 2.184 nan 8.240 nan 0.000 0.499 28 G N 0.868 109.692 108.800 0.040 0.000 2.157 28 G HA2 -0.271 3.689 3.960 0.000 0.000 0.239 28 G HA3 -0.271 3.689 3.960 0.000 0.000 0.239 28 G C 0.504 175.427 174.900 0.038 0.000 0.982 28 G CA 0.508 45.621 45.100 0.022 0.000 0.650 28 G HN 0.558 nan 8.290 nan 0.000 0.527 29 E N -0.669 119.587 120.200 0.095 0.000 2.031 29 E HA -0.038 4.312 4.350 0.000 0.000 0.193 29 E C 2.504 179.166 176.600 0.103 0.000 0.994 29 E CA 1.382 57.870 56.400 0.145 0.000 0.800 29 E CB -0.118 29.730 29.700 0.247 0.000 0.752 29 E HN 0.465 nan 8.360 nan 0.000 0.447 30 L N 0.815 122.082 121.223 0.072 0.000 2.127 30 L HA -0.172 4.168 4.340 0.000 0.000 0.211 30 L C 2.161 178.927 176.870 -0.173 0.000 1.089 30 L CA 1.869 56.551 54.840 -0.262 0.000 0.757 30 L CB -0.691 41.144 42.059 -0.374 0.000 0.899 30 L HN 0.130 nan 8.230 nan 0.000 0.434 31 T N -1.004 113.498 114.554 -0.088 0.000 2.708 31 T HA -0.184 4.166 4.350 0.000 0.000 0.266 31 T C 1.823 176.475 174.700 -0.081 0.000 1.037 31 T CA 1.418 63.467 62.100 -0.085 0.000 1.146 31 T CB -0.160 68.673 68.868 -0.058 0.000 0.865 31 T HN 0.374 nan 8.240 nan 0.000 0.435 32 Q N 0.533 120.302 119.800 -0.051 0.000 2.124 32 Q HA 0.046 4.386 4.340 0.000 0.000 0.202 32 Q C 2.396 178.361 176.000 -0.057 0.000 0.977 32 Q CA 0.878 56.658 55.803 -0.038 0.000 0.850 32 Q CB -0.673 28.065 28.738 -0.001 0.000 0.901 32 Q HN 0.489 nan 8.270 nan 0.000 0.429 33 L N 0.135 121.311 121.223 -0.079 0.000 1.994 33 L HA -0.179 4.161 4.340 0.000 0.000 0.208 33 L C 2.244 179.004 176.870 -0.184 0.000 1.071 33 L CA 1.070 55.838 54.840 -0.121 0.000 0.745 33 L CB -0.275 41.679 42.059 -0.174 0.000 0.892 33 L HN 0.195 nan 8.230 nan 0.000 0.431 34 L N -0.123 120.976 121.223 -0.206 0.000 2.046 34 L HA -0.264 4.076 4.340 0.000 0.000 0.208 34 L C 2.223 178.971 176.870 -0.203 0.000 1.077 34 L CA 1.916 56.613 54.840 -0.238 0.000 0.747 34 L CB -0.784 41.153 42.059 -0.202 0.000 0.896 34 L HN 0.431 nan 8.230 nan 0.000 0.432 35 N N -0.705 117.911 118.700 -0.141 0.000 2.069 35 N HA -0.179 4.561 4.740 0.000 0.000 0.191 35 N C 1.921 177.372 175.510 -0.098 0.000 1.031 35 N CA 1.533 54.521 53.050 -0.103 0.000 0.852 35 N CB -0.019 38.425 38.487 -0.071 0.000 1.018 35 N HN 0.194 nan 8.380 nan 0.000 0.423 36 S N 0.929 116.569 115.700 -0.101 0.000 2.368 36 S HA -0.109 4.361 4.470 0.000 0.000 0.225 36 S C 1.870 176.390 174.600 -0.133 0.000 1.030 36 S CA 0.685 58.830 58.200 -0.092 0.000 0.999 36 S CB -0.294 62.861 63.200 -0.074 0.000 0.844 36 S HN 0.221 nan 8.310 nan 0.000 0.459 37 L N 1.454 122.552 121.223 -0.208 0.000 2.046 37 L HA -0.066 4.274 4.340 0.000 0.000 0.208 37 L C 2.548 179.288 176.870 -0.217 0.000 1.077 37 L CA 1.537 56.203 54.840 -0.290 0.000 0.747 37 L CB -0.985 40.787 42.059 -0.479 0.000 0.896 37 L HN 0.505 nan 8.230 nan 0.000 0.432 38 C N -1.052 118.134 119.300 -0.190 0.000 2.413 38 C HA -0.204 4.256 4.460 0.000 0.000 0.276 38 C C 2.727 177.758 174.990 0.069 0.000 1.236 38 C CA 1.757 60.728 59.018 -0.079 0.000 1.735 38 C CB -1.106 26.588 27.740 -0.077 0.000 2.031 38 C HN 0.659 nan 8.230 nan 0.000 0.474 39 T N 0.875 115.435 114.554 0.010 0.000 2.708 39 T HA -0.078 4.272 4.350 0.000 0.000 0.266 39 T C 2.148 176.858 174.700 0.018 0.000 1.037 39 T CA 1.874 63.986 62.100 0.020 0.000 1.146 39 T CB -0.607 68.254 68.868 -0.012 0.000 0.865 39 T HN 0.738 nan 8.240 nan 0.000 0.435 40 A N 0.895 123.703 122.820 -0.019 0.000 1.902 40 A HA -0.067 4.253 4.320 0.000 0.000 0.217 40 A C 2.577 180.183 177.584 0.037 0.000 1.181 40 A CA 1.406 53.431 52.037 -0.021 0.000 0.623 40 A CB -1.054 17.898 19.000 -0.081 0.000 0.818 40 A HN 0.357 nan 8.150 nan 0.000 0.443 41 V N 0.197 120.161 119.914 0.084 0.000 2.407 41 V HA -0.286 3.834 4.120 0.000 0.000 0.248 41 V C 2.445 178.703 176.094 0.273 0.000 1.055 41 V CA 2.388 64.828 62.300 0.233 0.000 1.049 41 V CB -0.642 31.329 31.823 0.247 0.000 0.662 41 V HN 0.564 nan 8.190 nan 0.000 0.455 42 K N 0.129 120.652 120.400 0.206 0.000 2.097 42 K HA -0.073 4.247 4.320 0.000 0.000 0.205 42 K C 2.288 178.907 176.600 0.033 0.000 1.050 42 K CA 1.355 57.702 56.287 0.101 0.000 0.938 42 K CB -0.352 32.161 32.500 0.021 0.000 0.718 42 K HN 0.479 nan 8.250 nan 0.000 0.442 43 A N 1.548 124.380 122.820 0.020 0.000 1.898 43 A HA -0.112 4.208 4.320 0.000 0.000 0.216 43 A C 2.101 179.656 177.584 -0.049 0.000 1.181 43 A CA 1.111 53.139 52.037 -0.015 0.000 0.620 43 A CB -0.506 18.486 19.000 -0.014 0.000 0.819 43 A HN 0.145 nan 8.150 nan 0.000 0.442 44 I N -0.794 119.741 120.570 -0.058 0.000 2.179 44 I HA -0.222 3.948 4.170 0.000 0.000 0.242 44 I C 2.843 178.748 176.117 -0.353 0.000 1.088 44 I CA 1.487 62.678 61.300 -0.181 0.000 1.357 44 I CB -0.365 37.533 38.000 -0.170 0.000 1.051 44 I HN 0.419 nan 8.210 nan 0.000 0.409 45 S N 0.133 115.658 115.700 -0.292 0.000 2.359 45 S HA -0.275 4.195 4.470 0.000 0.000 0.223 45 S C 2.318 176.841 174.600 -0.129 0.000 1.039 45 S CA 2.231 60.295 58.200 -0.226 0.000 1.042 45 S CB -0.401 62.874 63.200 0.124 0.000 0.915 45 S HN 0.478 nan 8.310 nan 0.000 0.439 46 S N 0.708 116.362 115.700 -0.075 0.000 2.365 46 S HA -0.118 4.352 4.470 0.000 0.000 0.225 46 S C 2.064 176.629 174.600 -0.059 0.000 1.039 46 S CA 1.736 59.905 58.200 -0.052 0.000 1.033 46 S CB -0.859 62.318 63.200 -0.038 0.000 0.887 46 S HN 0.715 nan 8.310 nan 0.000 0.447 47 A N 0.531 123.303 122.820 -0.081 0.000 1.898 47 A HA 0.040 4.360 4.320 0.000 0.000 0.216 47 A C 2.359 179.896 177.584 -0.078 0.000 1.181 47 A CA 1.620 53.617 52.037 -0.066 0.000 0.620 47 A CB -0.961 17.998 19.000 -0.067 0.000 0.819 47 A HN 0.464 nan 8.150 nan 0.000 0.442 48 V N -0.140 119.688 119.914 -0.143 0.000 2.407 48 V HA -0.210 3.910 4.120 0.000 0.000 0.248 48 V C 2.401 178.460 176.094 -0.058 0.000 1.055 48 V CA 2.148 64.370 62.300 -0.129 0.000 1.049 48 V CB -0.760 30.911 31.823 -0.253 0.000 0.662 48 V HN 0.456 nan 8.190 nan 0.000 0.455 49 R N 0.108 120.579 120.500 -0.048 0.000 2.328 49 R HA 0.086 4.426 4.340 0.000 0.000 0.200 49 R C 0.613 176.907 176.300 -0.011 0.000 0.983 49 R CA 0.055 56.145 56.100 -0.016 0.000 1.062 49 R CB -0.242 30.054 30.300 -0.008 0.000 0.956 49 R HN 0.244 nan 8.270 nan 0.000 0.479 50 K N -1.573 118.820 120.400 -0.012 0.000 3.167 50 K HA -0.169 4.151 4.320 0.000 0.000 0.272 50 K C -0.571 176.038 176.600 0.014 0.000 1.137 50 K CA 0.914 57.204 56.287 0.005 0.000 0.800 50 K CB -2.557 29.946 32.500 0.005 0.000 1.253 50 K HN 0.345 nan 8.250 nan 0.000 0.497 51 A N 0.115 122.940 122.820 0.008 0.000 2.520 51 A HA 0.466 4.786 4.320 0.000 0.000 0.245 51 A C 1.614 179.225 177.584 0.046 0.000 1.072 51 A CA 1.201 53.249 52.037 0.019 0.000 0.761 51 A CB 0.059 19.062 19.000 0.006 0.000 1.004 51 A HN 1.262 nan 8.150 nan 0.000 0.499 52 G N 1.797 110.643 108.800 0.077 0.000 2.162 52 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 52 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 52 G C 0.886 175.882 174.900 0.160 0.000 0.976 52 G CA 0.525 45.716 45.100 0.151 0.000 0.655 52 G HN 1.288 nan 8.290 nan 0.000 0.533 53 I N 0.452 121.088 120.570 0.109 0.000 2.423 53 I HA 0.010 4.180 4.170 0.000 0.000 0.254 53 I C 2.766 178.997 176.117 0.189 0.000 1.151 53 I CA 2.020 63.408 61.300 0.147 0.000 1.421 53 I CB -0.196 37.861 38.000 0.094 0.000 1.079 53 I HN 0.388 nan 8.210 nan 0.000 0.431 54 A N 0.137 123.009 122.820 0.086 0.000 1.940 54 A HA -0.275 4.045 4.320 0.000 0.000 0.219 54 A C 2.131 179.716 177.584 0.001 0.000 1.176 54 A CA 1.737 53.785 52.037 0.018 0.000 0.631 54 A CB -1.004 17.943 19.000 -0.089 0.000 0.814 54 A HN 0.585 nan 8.150 nan 0.000 0.446 55 H N -1.473 117.645 119.070 0.080 0.000 2.423 55 H HA -0.078 4.477 4.556 -0.000 0.000 0.297 55 H C 2.008 177.366 175.328 0.051 0.000 1.075 55 H CA 1.701 57.781 56.048 0.053 0.000 1.342 55 H CB -0.176 29.604 29.762 0.030 0.000 1.395 55 H HN 0.434 nan 8.280 nan 0.000 0.530 56 L N 0.323 121.655 121.223 0.182 0.000 2.201 56 L HA -0.148 4.192 4.340 0.000 0.000 0.212 56 L C 1.000 177.811 176.870 -0.097 0.000 1.105 56 L CA 1.376 56.249 54.840 0.056 0.000 0.775 56 L CB -0.402 41.700 42.059 0.070 0.000 0.913 56 L HN 0.085 nan 8.230 nan 0.000 0.440 57 Y N -0.148 120.156 120.300 0.008 0.000 2.532 57 Y HA 0.434 4.985 4.550 0.002 0.000 0.283 57 Y C 1.624 177.516 175.900 -0.014 0.000 1.181 57 Y CA -0.039 58.058 58.100 -0.005 0.000 1.256 57 Y CB -0.166 38.286 38.460 -0.013 0.000 1.112 57 Y HN 0.207 nan 8.280 nan 0.000 0.521 58 G N 0.625 109.456 108.800 0.052 0.000 2.160 58 G HA2 -0.336 3.624 3.960 0.000 0.000 0.244 58 G HA3 -0.336 3.624 3.960 0.000 0.000 0.244 58 G C 1.177 176.080 174.900 0.006 0.000 1.022 58 G CA 0.504 45.620 45.100 0.026 0.000 0.741 58 G HN 0.572 nan 8.290 nan 0.000 0.508 59 I N -0.298 120.249 120.570 -0.038 0.000 2.335 59 I HA 0.059 4.229 4.170 0.000 0.000 0.251 59 I C 2.298 178.372 176.117 -0.072 0.000 1.129 59 I CA 2.120 63.367 61.300 -0.088 0.000 1.402 59 I CB 0.021 37.902 38.000 -0.198 0.000 1.069 59 I HN 0.439 nan 8.210 nan 0.000 0.424 60 A N 0.490 123.282 122.820 -0.047 0.000 2.460 60 A HA 0.539 4.859 4.320 0.000 0.000 0.258 60 A C 0.813 178.418 177.584 0.033 0.000 1.300 60 A CA 0.374 52.423 52.037 0.021 0.000 0.913 60 A CB -0.641 18.429 19.000 0.116 0.000 1.031 60 A HN 0.643 nan 8.150 nan 0.000 0.512 71 K N 1.113 121.512 120.400 -0.001 0.000 2.168 71 K HA 0.524 4.844 4.320 0.000 0.000 0.258 71 K C -0.086 176.517 176.600 0.006 0.000 1.010 71 K CA -0.568 55.720 56.287 0.002 0.000 0.929 71 K CB 1.194 33.696 32.500 0.002 0.000 0.998 71 K HN -0.008 nan 8.250 nan 0.000 0.479 72 K N 0.924 121.329 120.400 0.008 0.000 2.414 72 K HA -0.027 4.293 4.320 0.000 0.000 0.272 72 K C 0.846 177.453 176.600 0.012 0.000 0.993 72 K CA -0.179 56.115 56.287 0.012 0.000 0.964 72 K CB 0.292 32.800 32.500 0.014 0.000 0.925 72 K HN 0.600 nan 8.250 nan 0.000 0.487 73 L N 2.780 124.010 121.223 0.012 0.000 2.083 73 L HA -0.195 4.146 4.340 0.000 0.000 0.209 73 L C 1.388 178.266 176.870 0.014 0.000 1.083 73 L CA 1.845 56.688 54.840 0.005 0.000 0.752 73 L CB -0.749 41.309 42.059 -0.001 0.000 0.899 73 L HN 0.920 nan 8.230 nan 0.000 0.433 74 D N -1.747 118.668 120.400 0.025 0.000 2.149 74 D HA -0.131 4.509 4.640 0.000 0.000 0.201 74 D C 2.081 178.404 176.300 0.038 0.000 0.972 74 D CA 1.177 55.200 54.000 0.038 0.000 0.835 74 D CB -0.841 39.983 40.800 0.039 0.000 0.966 74 D HN 0.212 nan 8.370 nan 0.000 0.476 75 V N 0.742 120.673 119.914 0.027 0.000 2.295 75 V HA -0.200 3.920 4.120 0.000 0.000 0.246 75 V C 2.603 178.715 176.094 0.030 0.000 1.049 75 V CA 1.444 63.760 62.300 0.026 0.000 1.024 75 V CB -0.677 31.156 31.823 0.016 0.000 0.648 75 V HN 0.167 nan 8.190 nan 0.000 0.447 76 L N 0.168 121.403 121.223 0.021 0.000 2.046 76 L HA -0.124 4.216 4.340 0.000 0.000 0.208 76 L C 2.491 179.375 176.870 0.023 0.000 1.077 76 L CA 2.189 57.038 54.840 0.014 0.000 0.747 76 L CB -0.834 41.226 42.059 0.001 0.000 0.896 76 L HN 0.263 nan 8.230 nan 0.000 0.432 77 S N -0.118 115.600 115.700 0.030 0.000 2.370 77 S HA -0.219 4.251 4.470 0.000 0.000 0.226 77 S C 1.907 176.566 174.600 0.098 0.000 1.033 77 S CA 1.539 59.770 58.200 0.051 0.000 1.011 77 S CB -0.669 62.573 63.200 0.070 0.000 0.852 77 S HN 0.641 nan 8.310 nan 0.000 0.457 78 N N 0.824 119.595 118.700 0.119 0.000 2.120 78 N HA -0.153 4.587 4.740 0.000 0.000 0.188 78 N C 0.971 176.565 175.510 0.140 0.000 1.024 78 N CA 1.342 54.503 53.050 0.186 0.000 0.852 78 N CB -0.134 38.425 38.487 0.120 0.000 1.003 78 N HN 0.292 nan 8.380 nan 0.000 0.424 79 D N 1.099 121.544 120.400 0.076 0.000 2.117 79 D HA -0.112 4.528 4.640 0.000 0.000 0.197 79 D C 2.215 178.530 176.300 0.026 0.000 0.987 79 D CA 0.555 54.584 54.000 0.048 0.000 0.829 79 D CB -0.286 40.531 40.800 0.028 0.000 0.961 79 D HN 0.317 nan 8.370 nan 0.000 0.460 80 L N 0.454 121.686 121.223 0.015 0.000 1.989 80 L HA -0.181 4.159 4.340 0.000 0.000 0.211 80 L C 2.662 179.503 176.870 -0.049 0.000 1.071 80 L CA 0.854 55.687 54.840 -0.012 0.000 0.749 80 L CB -0.608 41.444 42.059 -0.011 0.000 0.890 80 L HN -0.064 nan 8.230 nan 0.000 0.431 81 V N -0.750 119.118 119.914 -0.077 0.000 2.255 81 V HA -0.334 3.786 4.120 0.000 0.000 0.247 81 V C 2.628 178.587 176.094 -0.226 0.000 1.051 81 V CA 1.676 63.824 62.300 -0.255 0.000 1.018 81 V CB -0.502 31.003 31.823 -0.529 0.000 0.641 81 V HN 0.364 nan 8.190 nan 0.000 0.445 82 M N 0.252 119.820 119.600 -0.054 0.000 2.073 82 M HA -0.230 4.250 4.480 0.000 0.000 0.258 82 M C 2.157 178.450 176.300 -0.012 0.000 1.070 82 M CA 2.310 57.629 55.300 0.032 0.000 1.103 82 M CB -1.769 30.897 32.600 0.110 0.000 1.321 82 M HN 0.525 nan 8.290 nan 0.000 0.405 83 N N -0.255 118.437 118.700 -0.013 0.000 2.142 83 N HA -0.117 4.623 4.740 0.000 0.000 0.186 83 N C 1.538 177.032 175.510 -0.025 0.000 1.023 83 N CA 1.365 54.407 53.050 -0.014 0.000 0.852 83 N CB 0.057 38.540 38.487 -0.006 0.000 0.998 83 N HN 0.096 nan 8.380 nan 0.000 0.424 84 M N 0.103 119.674 119.600 -0.049 0.000 2.132 84 M HA -0.038 4.442 4.480 0.000 0.000 0.263 84 M C 1.993 178.259 176.300 -0.056 0.000 1.065 84 M CA 1.061 56.329 55.300 -0.052 0.000 1.122 84 M CB -1.127 31.425 32.600 -0.080 0.000 1.365 84 M HN 0.246 nan 8.290 nan 0.000 0.411 85 L N -0.394 120.771 121.223 -0.095 0.000 2.027 85 L HA -0.232 4.108 4.340 0.000 0.000 0.206 85 L C 2.509 179.360 176.870 -0.031 0.000 1.074 85 L CA 1.248 56.039 54.840 -0.082 0.000 0.745 85 L CB -0.651 41.335 42.059 -0.122 0.000 0.898 85 L HN 0.283 nan 8.230 nan 0.000 0.433 86 K N 0.225 120.603 120.400 -0.036 0.000 2.044 86 K HA -0.181 4.139 4.320 0.000 0.000 0.210 86 K C 2.096 178.647 176.600 -0.082 0.000 1.049 86 K CA 1.952 58.203 56.287 -0.060 0.000 0.927 86 K CB -0.317 32.148 32.500 -0.057 0.000 0.713 86 K HN 0.363 nan 8.250 nan 0.000 0.443 87 S N 0.466 116.163 115.700 -0.003 0.000 2.603 87 S HA -0.062 4.408 4.470 0.000 0.000 0.229 87 S C 1.761 176.557 174.600 0.327 0.000 0.972 87 S CA 0.980 59.255 58.200 0.124 0.000 0.935 87 S CB -0.171 63.101 63.200 0.119 0.000 0.769 87 S HN 0.295 nan 8.310 nan 0.000 0.536 88 S N 0.517 116.339 115.700 0.204 0.000 2.496 88 S HA 0.127 4.597 4.470 0.000 0.000 0.224 88 S C 0.682 175.523 174.600 0.402 0.000 0.996 88 S CA 0.031 58.362 58.200 0.219 0.000 0.927 88 S CB -1.046 62.202 63.200 0.079 0.000 0.774 88 S HN 0.470 nan 8.310 nan 0.000 0.524 89 F N -0.206 119.748 119.950 0.006 0.000 2.953 89 F HA -0.256 4.271 4.527 0.000 0.000 0.292 89 F C 1.302 177.125 175.800 0.037 0.000 0.747 89 F CA 0.206 58.216 58.000 0.017 0.000 1.222 89 F CB -1.749 37.257 39.000 0.010 0.000 1.457 89 F HN 0.431 nan 8.300 nan 0.000 0.383 90 A N -1.066 121.867 122.820 0.187 0.000 2.431 90 A HA 0.496 4.816 4.320 0.000 0.000 0.239 90 A C 1.007 178.713 177.584 0.204 0.000 1.230 90 A CA 0.837 52.997 52.037 0.204 0.000 0.928 90 A CB 0.095 19.220 19.000 0.209 0.000 1.006 90 A HN 0.411 nan 8.150 nan 0.000 0.520 91 T N -4.273 110.349 114.554 0.114 0.000 2.924 91 T HA 0.466 4.816 4.350 0.000 0.000 0.291 91 T C 0.567 175.296 174.700 0.048 0.000 1.045 91 T CA -0.035 62.128 62.100 0.105 0.000 1.015 91 T CB 1.444 70.365 68.868 0.088 0.000 1.103 91 T HN 0.657 nan 8.240 nan 0.000 0.496 92 C N -0.046 119.286 119.300 0.053 0.000 3.484 92 C HA 0.645 5.105 4.460 0.000 0.000 0.543 92 C C -0.086 174.925 174.990 0.033 0.000 1.395 92 C CA -0.361 58.671 59.018 0.023 0.000 2.412 92 C CB -0.555 27.191 27.740 0.010 0.000 3.532 92 C HN 0.676 nan 8.230 nan 0.000 0.584 93 V N 2.390 122.341 119.914 0.062 0.000 2.577 93 V HA 0.578 4.698 4.120 0.000 0.000 0.303 93 V C -0.955 175.205 176.094 0.111 0.000 1.042 93 V CA -0.175 62.167 62.300 0.069 0.000 0.872 93 V CB 1.760 33.616 31.823 0.056 0.000 0.998 93 V HN 0.390 nan 8.190 nan 0.000 0.423 94 L N 5.011 126.305 121.223 0.117 0.000 2.376 94 L HA 0.709 5.049 4.340 0.000 0.000 0.275 94 L C -0.865 176.074 176.870 0.114 0.000 0.987 94 L CA -0.783 54.168 54.840 0.186 0.000 0.828 94 L CB 2.184 44.391 42.059 0.246 0.000 1.249 94 L HN 0.357 nan 8.230 nan 0.000 0.409 95 V N 1.896 121.851 119.914 0.069 0.000 2.417 95 V HA 0.587 4.707 4.120 0.000 0.000 0.291 95 V C -0.082 175.724 176.094 -0.481 0.000 1.024 95 V CA -0.278 61.953 62.300 -0.114 0.000 0.861 95 V CB 1.796 33.587 31.823 -0.054 0.000 0.985 95 V HN 0.820 nan 8.190 nan 0.000 0.436 96 S N 2.352 117.661 115.700 -0.652 0.000 2.570 96 S HA 0.377 4.847 4.470 0.000 0.000 0.286 96 S C 0.749 174.846 174.600 -0.838 0.000 1.099 96 S CA -0.464 57.074 58.200 -1.102 0.000 0.913 96 S CB 2.102 64.692 63.200 -1.017 0.000 1.085 96 S HN 0.877 nan 8.310 nan 0.000 0.480 97 E N 1.354 120.963 120.200 -0.985 0.000 2.153 97 E HA -0.163 4.187 4.350 0.000 0.000 0.194 97 E C 0.949 177.433 176.600 -0.193 0.000 0.988 97 E CA 1.157 57.260 56.400 -0.495 0.000 0.811 97 E CB -0.021 29.565 29.700 -0.189 0.000 0.746 97 E HN 0.674 nan 8.360 nan 0.000 0.466 98 E N 0.994 121.073 120.200 -0.202 0.000 2.085 98 E HA -0.146 4.204 4.350 0.000 0.000 0.194 98 E C 0.569 177.117 176.600 -0.086 0.000 0.994 98 E CA 0.846 57.181 56.400 -0.108 0.000 0.801 98 E CB -0.195 29.463 29.700 -0.071 0.000 0.743 98 E HN 0.238 nan 8.360 nan 0.000 0.453 99 D N 0.197 120.553 120.400 -0.073 0.000 2.233 99 D HA 0.023 4.663 4.640 0.000 0.000 0.240 99 D C 0.975 177.268 176.300 -0.012 0.000 1.074 99 D CA -0.232 53.751 54.000 -0.027 0.000 0.838 99 D CB 1.606 42.416 40.800 0.017 0.000 1.124 99 D HN -0.240 nan 8.370 nan 0.000 0.475 100 K N 3.123 123.456 120.400 -0.112 0.000 2.127 100 K HA -0.166 4.155 4.320 0.000 0.000 0.208 100 K C 0.280 176.812 176.600 -0.112 0.000 1.047 100 K CA 1.597 57.733 56.287 -0.252 0.000 0.927 100 K CB -0.114 32.197 32.500 -0.315 0.000 0.716 100 K HN 0.476 nan 8.250 nan 0.000 0.450 101 H N -0.942 118.184 119.070 0.094 0.000 2.533 101 H HA 0.500 5.056 4.556 -0.000 0.000 0.343 101 H C -0.686 174.685 175.328 0.073 0.000 1.160 101 H CA -0.486 55.617 56.048 0.093 0.000 1.218 101 H CB 1.518 31.307 29.762 0.044 0.000 1.566 101 H HN 0.254 nan 8.280 nan 0.000 0.522 102 A N 2.297 125.235 122.820 0.197 0.000 2.462 102 A HA 0.243 4.563 4.320 0.000 0.000 0.243 102 A C 0.021 177.659 177.584 0.090 0.000 1.076 102 A CA -0.236 51.860 52.037 0.098 0.000 0.773 102 A CB -0.313 18.727 19.000 0.067 0.000 1.010 102 A HN 0.419 nan 8.150 nan 0.000 0.493 103 I N 2.786 123.399 120.570 0.071 0.000 2.365 103 I HA 0.204 4.374 4.170 0.000 0.000 0.291 103 I C -0.092 176.052 176.117 0.044 0.000 1.004 103 I CA -0.250 61.085 61.300 0.058 0.000 1.311 103 I CB 1.208 39.247 38.000 0.064 0.000 1.401 103 I HN 0.349 nan 8.210 nan 0.000 0.491 104 I N 7.396 127.980 120.570 0.023 0.000 2.312 104 I HA 0.230 4.400 4.170 0.000 0.000 0.290 104 I C 0.091 176.207 176.117 -0.002 0.000 1.008 104 I CA -0.715 60.591 61.300 0.010 0.000 1.226 104 I CB 0.938 38.937 38.000 -0.003 0.000 1.371 104 I HN 0.085 nan 8.210 nan 0.000 0.468 105 V N 6.673 126.583 119.914 -0.006 0.000 2.673 105 V HA -0.031 4.089 4.120 0.000 0.000 0.303 105 V C 1.096 177.161 176.094 -0.049 0.000 1.046 105 V CA -0.575 61.705 62.300 -0.033 0.000 1.126 105 V CB 0.078 31.875 31.823 -0.044 0.000 0.934 105 V HN 0.865 nan 8.190 nan 0.000 0.487 106 E N 7.807 127.968 120.200 -0.065 0.000 2.442 106 E HA -0.002 4.348 4.350 0.000 0.000 0.262 106 E C -1.644 174.911 176.600 -0.076 0.000 1.004 106 E CA -0.987 55.375 56.400 -0.064 0.000 0.928 106 E CB 0.293 29.951 29.700 -0.069 0.000 0.937 106 E HN 0.447 nan 8.360 nan 0.000 0.446 107 P HA -0.262 nan 4.420 nan 0.000 0.217 107 P C 0.657 177.924 177.300 -0.054 0.000 1.158 107 P CA 1.732 64.806 63.100 -0.044 0.000 0.887 107 P CB 0.076 31.760 31.700 -0.027 0.000 0.792 108 E N -0.560 119.602 120.200 -0.064 0.000 2.472 108 E HA -0.082 4.268 4.350 0.000 0.000 0.200 108 E C 1.380 177.876 176.600 -0.173 0.000 1.046 108 E CA 0.597 56.962 56.400 -0.058 0.000 0.871 108 E CB -0.181 29.504 29.700 -0.026 0.000 0.806 108 E HN 0.399 nan 8.360 nan 0.000 0.533 109 K N 0.160 120.384 120.400 -0.294 0.000 2.447 109 K HA 0.179 4.499 4.320 0.000 0.000 0.205 109 K C -0.122 176.289 176.600 -0.315 0.000 1.059 109 K CA -0.223 55.691 56.287 -0.621 0.000 1.065 109 K CB 0.844 32.941 32.500 -0.672 0.000 0.885 109 K HN -0.117 nan 8.250 nan 0.000 0.545 110 R N 0.815 121.233 120.500 -0.136 0.000 2.442 110 R HA 0.177 4.517 4.340 0.000 0.000 0.291 110 R C 0.448 176.750 176.300 0.003 0.000 1.069 110 R CA 0.000 56.068 56.100 -0.054 0.000 1.022 110 R CB 0.941 31.221 30.300 -0.034 0.000 0.976 110 R HN 0.108 nan 8.270 nan 0.000 0.443 111 G N 0.619 109.433 108.800 0.024 0.000 3.013 111 G HA2 0.236 4.196 3.960 0.000 0.000 0.278 111 G HA3 0.236 4.196 3.960 0.000 0.000 0.278 111 G C -0.118 174.779 174.900 -0.005 0.000 1.353 111 G CA -0.757 44.375 45.100 0.054 0.000 1.043 111 G HN 0.634 nan 8.290 nan 0.000 0.523 112 K N -1.253 119.089 120.400 -0.095 0.000 2.404 112 K HA 0.229 4.549 4.320 0.000 0.000 0.194 112 K C -0.722 175.660 176.600 -0.363 0.000 1.023 112 K CA 0.049 56.188 56.287 -0.246 0.000 1.094 112 K CB 0.044 32.337 32.500 -0.346 0.000 0.841 112 K HN 0.331 nan 8.250 nan 0.000 0.523 113 Y N 0.699 121.026 120.300 0.044 0.000 2.419 113 Y HA 0.380 4.930 4.550 -0.000 0.000 0.328 113 Y C -0.008 175.938 175.900 0.077 0.000 1.162 113 Y CA -1.292 56.844 58.100 0.060 0.000 1.174 113 Y CB 1.769 40.256 38.460 0.045 0.000 1.228 113 Y HN -0.305 nan 8.280 nan 0.000 0.473 114 V N 3.514 123.606 119.914 0.298 0.000 2.459 114 V HA 0.539 4.659 4.120 0.000 0.000 0.295 114 V C -0.796 175.481 176.094 0.305 0.000 1.029 114 V CA -0.870 61.580 62.300 0.249 0.000 0.874 114 V CB 1.541 33.494 31.823 0.217 0.000 0.985 114 V HN 0.507 nan 8.190 nan 0.000 0.438 115 V N 3.481 123.556 119.914 0.268 0.000 2.487 115 V HA 0.452 4.572 4.120 0.000 0.000 0.298 115 V C -0.357 175.968 176.094 0.385 0.000 1.028 115 V CA -0.474 62.006 62.300 0.300 0.000 0.860 115 V CB 1.785 33.738 31.823 0.216 0.000 0.991 115 V HN 0.964 nan 8.190 nan 0.000 0.427 116 C N 6.194 125.737 119.300 0.405 0.000 2.351 116 C HA 0.930 5.390 4.460 0.000 0.000 0.326 116 C C -0.325 174.935 174.990 0.451 0.000 1.272 116 C CA -0.762 58.468 59.018 0.355 0.000 1.650 116 C CB -0.036 27.917 27.740 0.355 0.000 2.257 116 C HN 0.872 nan 8.230 nan 0.000 0.505 117 F N 0.350 120.391 119.950 0.151 0.000 2.713 117 F HA 0.664 5.191 4.527 -0.000 0.000 0.311 117 F C -1.294 174.528 175.800 0.038 0.000 1.141 117 F CA -1.134 56.967 58.000 0.168 0.000 0.939 117 F CB 1.029 40.129 39.000 0.166 0.000 1.325 117 F HN 0.325 nan 8.300 nan 0.000 0.453 118 D N 3.298 123.834 120.400 0.226 0.000 2.461 118 D HA 0.377 5.017 4.640 0.000 0.000 0.240 118 D C -1.786 174.694 176.300 0.299 0.000 1.094 118 D CA -2.570 51.497 54.000 0.111 0.000 0.868 118 D CB 2.026 42.977 40.800 0.251 0.000 1.062 118 D HN 0.306 nan 8.370 nan 0.000 0.530 119 P HA -0.127 nan 4.420 nan 0.000 0.216 119 P C 0.396 177.854 177.300 0.262 0.000 1.153 119 P CA 0.566 63.892 63.100 0.378 0.000 0.858 119 P CB 0.797 32.689 31.700 0.321 0.000 0.789 120 L N 0.022 121.360 121.223 0.192 0.000 2.534 120 L HA 0.395 4.735 4.340 0.000 0.000 0.259 120 L C -1.132 175.827 176.870 0.149 0.000 1.108 120 L CA -1.050 53.898 54.840 0.180 0.000 0.905 120 L CB 0.624 42.755 42.059 0.120 0.000 1.138 120 L HN -0.292 nan 8.230 nan 0.000 0.475 121 D N 2.718 123.215 120.400 0.162 0.000 2.424 121 D HA 0.477 5.117 4.640 0.000 0.000 0.244 121 D C 1.306 177.664 176.300 0.097 0.000 1.134 121 D CA 1.617 55.690 54.000 0.122 0.000 0.881 121 D CB 0.980 41.842 40.800 0.102 0.000 1.191 121 D HN 0.840 nan 8.370 nan 0.000 0.445 122 G N 2.431 111.281 108.800 0.083 0.000 2.143 122 G HA2 -0.325 3.635 3.960 0.000 0.000 0.249 122 G HA3 -0.325 3.635 3.960 0.000 0.000 0.249 122 G C 1.077 176.017 174.900 0.068 0.000 0.981 122 G CA 0.839 45.979 45.100 0.067 0.000 0.665 122 G HN 0.851 nan 8.290 nan 0.000 0.528 123 S N -0.380 115.364 115.700 0.074 0.000 2.507 123 S HA 0.090 4.560 4.470 0.000 0.000 0.235 123 S C 2.179 176.812 174.600 0.055 0.000 0.988 123 S CA 1.682 59.919 58.200 0.063 0.000 0.944 123 S CB 0.037 63.274 63.200 0.061 0.000 0.762 123 S HN 1.137 nan 8.310 nan 0.000 0.526 124 S N 1.913 117.649 115.700 0.061 0.000 2.442 124 S HA -0.029 4.441 4.470 0.000 0.000 0.236 124 S C 0.783 175.416 174.600 0.055 0.000 1.007 124 S CA 0.853 59.089 58.200 0.059 0.000 0.965 124 S CB -0.560 62.683 63.200 0.072 0.000 0.773 124 S HN 0.648 nan 8.310 nan 0.000 0.504 125 N N 0.596 119.328 118.700 0.053 0.000 2.752 125 N HA 0.223 4.963 4.740 0.000 0.000 0.260 125 N C -0.372 175.161 175.510 0.039 0.000 1.562 125 N CA -0.163 52.914 53.050 0.045 0.000 0.788 125 N CB 0.329 38.843 38.487 0.045 0.000 1.192 125 N HN 0.423 nan 8.380 nan 0.000 0.503 126 I N 0.140 120.734 120.570 0.039 0.000 4.018 126 I HA 0.166 4.336 4.170 0.000 0.000 0.337 126 I C 0.173 176.309 176.117 0.032 0.000 1.327 126 I CA 0.142 61.464 61.300 0.036 0.000 1.100 126 I CB 0.540 38.562 38.000 0.037 0.000 1.025 126 I HN 0.072 nan 8.210 nan 0.000 0.396 127 D N 0.368 120.787 120.400 0.032 0.000 2.224 127 D HA -0.157 4.483 4.640 0.000 0.000 0.205 127 D C 2.064 178.379 176.300 0.026 0.000 0.965 127 D CA 1.177 55.196 54.000 0.031 0.000 0.852 127 D CB -0.037 40.783 40.800 0.033 0.000 0.947 127 D HN 0.561 nan 8.370 nan 0.000 0.494 128 C N -0.131 119.183 119.300 0.024 0.000 2.613 128 C HA 0.391 4.851 4.460 0.000 0.000 0.273 128 C C 1.151 176.151 174.990 0.016 0.000 1.304 128 C CA -0.684 58.346 59.018 0.019 0.000 1.702 128 C CB -1.556 26.195 27.740 0.019 0.000 1.792 128 C HN 0.404 nan 8.230 nan 0.000 0.588 129 L N -1.010 120.225 121.223 0.019 0.000 4.040 129 L HA -0.156 4.184 4.340 0.000 0.000 0.410 129 L C 0.611 177.494 176.870 0.022 0.000 1.187 129 L CA 0.268 55.120 54.840 0.020 0.000 0.956 129 L CB -2.346 39.722 42.059 0.014 0.000 2.022 129 L HN 0.488 nan 8.230 nan 0.000 0.897 130 V N 0.466 120.392 119.914 0.020 0.000 3.051 130 V HA 0.254 4.374 4.120 0.000 0.000 0.306 130 V C 1.331 177.441 176.094 0.026 0.000 1.083 130 V CA 0.441 62.748 62.300 0.013 0.000 1.104 130 V CB 1.853 33.677 31.823 0.001 0.000 1.027 130 V HN 0.345 nan 8.190 nan 0.000 0.483 131 S N 3.616 119.327 115.700 0.018 0.000 2.558 131 S HA 0.365 4.835 4.470 0.000 0.000 0.288 131 S C -0.280 174.351 174.600 0.052 0.000 1.318 131 S CA 0.115 58.337 58.200 0.037 0.000 1.056 131 S CB 0.840 64.044 63.200 0.007 0.000 0.853 131 S HN 1.095 nan 8.310 nan 0.000 0.505 132 V N -0.349 119.637 119.914 0.120 0.000 3.160 132 V HA 1.104 5.224 4.120 0.000 0.000 0.310 132 V C 0.140 176.380 176.094 0.242 0.000 1.181 132 V CA -0.469 61.928 62.300 0.161 0.000 1.047 132 V CB 1.706 33.638 31.823 0.181 0.000 1.068 132 V HN 0.995 nan 8.190 nan 0.000 0.441 133 G N -0.333 108.610 108.800 0.237 0.000 2.606 133 G HA2 0.662 4.622 3.960 0.000 0.000 0.300 133 G HA3 0.662 4.622 3.960 0.000 0.000 0.300 133 G C -1.259 173.802 174.900 0.269 0.000 1.360 133 G CA -0.272 44.910 45.100 0.137 0.000 0.783 133 G HN 0.939 nan 8.290 nan 0.000 0.484 134 T N 0.678 115.362 114.554 0.216 0.000 2.824 134 T HA 0.626 4.976 4.350 0.000 0.000 0.282 134 T C -0.348 174.542 174.700 0.318 0.000 0.993 134 T CA -0.114 62.177 62.100 0.319 0.000 0.967 134 T CB 1.160 70.253 68.868 0.375 0.000 0.960 134 T HN 0.431 nan 8.240 nan 0.000 0.441 135 I N 4.050 124.815 120.570 0.324 0.000 2.530 135 I HA 0.743 4.913 4.170 0.000 0.000 0.297 135 I C -0.849 175.496 176.117 0.379 0.000 1.011 135 I CA -1.169 60.284 61.300 0.255 0.000 1.107 135 I CB 1.563 39.664 38.000 0.169 0.000 1.285 135 I HN 0.662 nan 8.210 nan 0.000 0.436 136 F N 2.302 122.363 119.950 0.186 0.000 2.641 136 F HA 0.898 5.425 4.527 -0.000 0.000 0.308 136 F C -0.601 175.241 175.800 0.070 0.000 1.105 136 F CA -0.901 57.200 58.000 0.168 0.000 0.964 136 F CB 1.513 40.567 39.000 0.089 0.000 1.294 136 F HN 0.438 nan 8.300 nan 0.000 0.442 137 G N 2.592 111.531 108.800 0.232 0.000 2.687 137 G HA2 0.670 4.630 3.960 0.000 0.000 0.301 137 G HA3 0.670 4.630 3.960 0.000 0.000 0.301 137 G C -1.832 173.060 174.900 -0.013 0.000 1.416 137 G CA -0.931 44.153 45.100 -0.028 0.000 1.005 137 G HN 0.804 nan 8.290 nan 0.000 0.509 138 I N 1.529 121.981 120.570 -0.197 0.000 2.406 138 I HA 0.454 4.624 4.170 0.000 0.000 0.290 138 I C -0.964 174.992 176.117 -0.268 0.000 0.999 138 I CA -0.844 60.386 61.300 -0.115 0.000 1.124 138 I CB 1.743 39.696 38.000 -0.079 0.000 1.289 138 I HN 0.371 nan 8.210 nan 0.000 0.441 139 Y N 3.961 124.343 120.300 0.137 0.000 2.562 139 Y HA 0.572 5.122 4.550 -0.000 0.000 0.343 139 Y C 0.038 176.077 175.900 0.232 0.000 1.025 139 Y CA -0.889 57.293 58.100 0.138 0.000 1.082 139 Y CB 1.693 40.204 38.460 0.084 0.000 1.264 139 Y HN 0.428 nan 8.280 nan 0.000 0.478 140 R N 2.006 122.697 120.500 0.319 0.000 2.346 140 R HA 0.273 4.613 4.340 0.000 0.000 0.311 140 R C -0.520 175.808 176.300 0.048 0.000 0.983 140 R CA -0.875 55.276 56.100 0.086 0.000 0.880 140 R CB 0.854 31.160 30.300 0.009 0.000 1.100 140 R HN 0.694 nan 8.270 nan 0.000 0.453 141 K N 3.516 123.897 120.400 -0.030 0.000 2.430 141 K HA -0.075 4.246 4.320 0.000 0.000 0.280 141 K C -0.016 176.569 176.600 -0.025 0.000 1.063 141 K CA 0.386 56.663 56.287 -0.017 0.000 1.071 141 K CB 0.633 33.110 32.500 -0.038 0.000 0.899 141 K HN 0.338 nan 8.250 nan 0.000 0.473 142 K N 1.597 121.992 120.400 -0.008 0.000 2.387 142 K HA 0.091 4.411 4.320 0.000 0.000 0.198 142 K C 0.131 176.724 176.600 -0.012 0.000 1.022 142 K CA -0.031 56.252 56.287 -0.006 0.000 1.128 142 K CB 0.557 33.060 32.500 0.007 0.000 0.853 142 K HN 0.468 nan 8.250 nan 0.000 0.523 143 S N -1.310 114.380 115.700 -0.017 0.000 2.745 143 S HA 0.278 4.748 4.470 0.000 0.000 0.292 143 S C 1.039 175.629 174.600 -0.017 0.000 1.133 143 S CA -0.189 58.002 58.200 -0.015 0.000 0.998 143 S CB 1.032 64.223 63.200 -0.016 0.000 1.087 143 S HN 0.345 nan 8.310 nan 0.000 0.551 144 T N -1.041 113.505 114.554 -0.013 0.000 2.975 144 T HA 0.275 4.625 4.350 0.000 0.000 0.257 144 T C -0.020 174.673 174.700 -0.012 0.000 1.003 144 T CA -0.278 61.814 62.100 -0.013 0.000 0.932 144 T CB -0.283 68.579 68.868 -0.010 0.000 1.087 144 T HN 0.496 nan 8.240 nan 0.000 0.512 145 D N 2.062 122.455 120.400 -0.011 0.000 2.376 145 D HA 0.346 4.986 4.640 0.000 0.000 0.268 145 D C 0.244 176.537 176.300 -0.011 0.000 1.252 145 D CA -0.429 53.565 54.000 -0.010 0.000 1.041 145 D CB 0.132 40.927 40.800 -0.010 0.000 1.109 145 D HN 0.310 nan 8.370 nan 0.000 0.552 146 E N 0.943 121.136 120.200 -0.011 0.000 2.316 146 E HA 0.177 4.527 4.350 0.000 0.000 0.275 146 E C -2.289 174.305 176.600 -0.011 0.000 1.029 146 E CA -1.673 54.721 56.400 -0.011 0.000 0.871 146 E CB 0.405 30.098 29.700 -0.012 0.000 1.022 146 E HN 0.057 nan 8.360 nan 0.000 0.418 147 P HA -0.024 nan 4.420 nan 0.000 0.264 147 P C -1.027 176.270 177.300 -0.005 0.000 1.183 147 P CA 0.202 63.298 63.100 -0.007 0.000 0.763 147 P CB 0.676 32.373 31.700 -0.005 0.000 0.807 148 S N 0.225 115.924 115.700 -0.002 0.000 2.688 148 S HA 0.212 4.682 4.470 0.000 0.000 0.275 148 S C 0.960 175.564 174.600 0.007 0.000 1.175 148 S CA -0.778 57.422 58.200 0.001 0.000 0.818 148 S CB 1.381 64.578 63.200 -0.004 0.000 1.157 148 S HN 0.407 nan 8.310 nan 0.000 0.482 149 E N 0.890 121.100 120.200 0.016 0.000 2.219 149 E HA -0.213 4.137 4.350 0.000 0.000 0.198 149 E C 1.839 178.438 176.600 -0.003 0.000 0.998 149 E CA 1.391 57.804 56.400 0.022 0.000 0.818 149 E CB -0.063 29.669 29.700 0.053 0.000 0.741 149 E HN 0.552 nan 8.360 nan 0.000 0.477 150 K N 0.919 121.315 120.400 -0.007 0.000 2.209 150 K HA -0.203 4.117 4.320 0.000 0.000 0.204 150 K C 0.847 177.422 176.600 -0.043 0.000 1.048 150 K CA 1.577 57.850 56.287 -0.022 0.000 0.940 150 K CB -0.072 32.419 32.500 -0.015 0.000 0.729 150 K HN 0.172 nan 8.250 nan 0.000 0.451 151 D N 0.496 120.875 120.400 -0.036 0.000 2.348 151 D HA -0.045 4.595 4.640 0.000 0.000 0.216 151 D C 1.288 177.532 176.300 -0.093 0.000 0.970 151 D CA 0.853 54.824 54.000 -0.049 0.000 0.889 151 D CB 0.324 41.113 40.800 -0.018 0.000 0.912 151 D HN 0.400 nan 8.370 nan 0.000 0.524 152 A N 0.170 122.936 122.820 -0.091 0.000 2.238 152 A HA 0.128 4.448 4.320 0.000 0.000 0.210 152 A C 1.371 178.822 177.584 -0.221 0.000 1.179 152 A CA -0.152 51.802 52.037 -0.138 0.000 0.827 152 A CB -0.030 18.945 19.000 -0.042 0.000 0.856 152 A HN 0.123 nan 8.150 nan 0.000 0.488 153 L N 1.486 122.609 121.223 -0.167 0.000 2.583 153 L HA 0.173 4.513 4.340 0.000 0.000 0.239 153 L C -0.281 176.479 176.870 -0.184 0.000 1.347 153 L CA -0.000 54.751 54.840 -0.148 0.000 1.246 153 L CB -0.491 41.519 42.059 -0.082 0.000 1.496 153 L HN 0.426 nan 8.230 nan 0.000 0.413 154 Q N 1.930 121.535 119.800 -0.326 0.000 2.345 154 Q HA 0.468 4.808 4.340 0.000 0.000 0.268 154 Q C -2.367 173.527 176.000 -0.177 0.000 1.054 154 Q CA -2.114 53.514 55.803 -0.292 0.000 0.835 154 Q CB 2.414 30.873 28.738 -0.465 0.000 1.339 154 Q HN 0.084 nan 8.270 nan 0.000 0.447 155 P HA -0.044 nan 4.420 nan 0.000 0.271 155 P C 0.478 177.884 177.300 0.177 0.000 1.216 155 P CA 0.189 63.321 63.100 0.054 0.000 0.776 155 P CB 0.767 32.498 31.700 0.052 0.000 0.881 156 G N 2.936 111.856 108.800 0.199 0.000 2.532 156 G HA2 -0.299 3.661 3.960 0.000 0.000 0.222 156 G HA3 -0.299 3.661 3.960 0.000 0.000 0.222 156 G C 1.607 176.653 174.900 0.243 0.000 1.102 156 G CA 0.417 45.673 45.100 0.260 0.000 0.742 156 G HN 0.417 nan 8.290 nan 0.000 0.577 157 R N 0.730 121.348 120.500 0.197 0.000 2.200 157 R HA -0.015 4.325 4.340 0.000 0.000 0.234 157 R C 1.493 177.912 176.300 0.198 0.000 1.127 157 R CA 1.089 57.296 56.100 0.178 0.000 0.989 157 R CB -0.355 30.017 30.300 0.120 0.000 0.869 157 R HN 0.298 nan 8.270 nan 0.000 0.459 158 N N -0.547 118.298 118.700 0.241 0.000 2.336 158 N HA 0.083 4.823 4.740 0.000 0.000 0.189 158 N C -0.429 175.209 175.510 0.213 0.000 1.113 158 N CA 0.060 53.260 53.050 0.250 0.000 0.858 158 N CB 0.125 38.782 38.487 0.283 0.000 0.970 158 N HN 0.151 nan 8.380 nan 0.000 0.471 159 L N 0.446 121.685 121.223 0.026 0.000 2.525 159 L HA -0.027 4.313 4.340 0.000 0.000 0.278 159 L C 1.368 178.072 176.870 -0.276 0.000 1.218 159 L CA -0.155 54.415 54.840 -0.450 0.000 0.878 159 L CB 0.841 42.373 42.059 -0.879 0.000 1.127 159 L HN -0.047 nan 8.230 nan 0.000 0.492 160 V N 2.616 122.371 119.914 -0.266 0.000 2.685 160 V HA 0.224 4.344 4.120 0.000 0.000 0.244 160 V C 0.663 176.680 176.094 -0.129 0.000 1.054 160 V CA 1.202 63.457 62.300 -0.075 0.000 1.076 160 V CB 0.255 32.100 31.823 0.037 0.000 0.725 160 V HN 0.874 nan 8.190 nan 0.000 0.467 161 A N -1.061 121.571 122.820 -0.313 0.000 2.605 161 A HA 0.905 5.225 4.320 0.000 0.000 0.294 161 A C -1.037 176.340 177.584 -0.346 0.000 1.062 161 A CA 0.160 52.067 52.037 -0.217 0.000 0.682 161 A CB 1.510 20.486 19.000 -0.041 0.000 1.278 161 A HN 0.803 nan 8.150 nan 0.000 0.410 162 A N -0.352 122.317 122.820 -0.252 0.000 2.601 162 A HA 1.064 5.384 4.320 0.000 0.000 0.291 162 A C -0.036 177.247 177.584 -0.502 0.000 1.075 162 A CA 0.190 51.990 52.037 -0.396 0.000 0.671 162 A CB 0.923 19.658 19.000 -0.442 0.000 1.277 162 A HN 2.835 nan 8.150 nan 0.000 0.417 163 G N -1.269 106.857 108.800 -1.124 0.000 2.336 163 G HA2 0.688 4.648 3.960 0.000 0.000 0.286 163 G HA3 0.688 4.648 3.960 0.000 0.000 0.286 163 G C -1.432 172.900 174.900 -0.946 0.000 1.269 163 G CA 0.562 45.112 45.100 -0.917 0.000 0.873 163 G HN 2.370 nan 8.290 nan 0.000 0.494 164 Y N -2.721 117.363 120.300 -0.360 0.000 2.677 164 Y HA 0.847 5.397 4.550 0.000 0.000 0.334 164 Y C -0.460 175.431 175.900 -0.015 0.000 1.196 164 Y CA -1.367 56.670 58.100 -0.105 0.000 1.059 164 Y CB 1.069 39.448 38.460 -0.135 0.000 1.315 164 Y HN 1.599 nan 8.280 nan 0.000 0.455 165 A N 2.060 124.978 122.820 0.162 0.000 2.318 165 A HA 0.710 5.030 4.320 0.000 0.000 0.317 165 A C -2.032 175.348 177.584 -0.339 0.000 1.159 165 A CA -0.674 51.281 52.037 -0.136 0.000 0.799 165 A CB 1.214 20.094 19.000 -0.200 0.000 1.194 165 A HN 0.867 nan 8.150 nan 0.000 0.479 166 L N 2.868 123.897 121.223 -0.324 0.000 2.287 166 L HA 0.613 4.953 4.340 0.000 0.000 0.287 166 L C -1.533 175.091 176.870 -0.410 0.000 1.022 166 L CA -0.384 54.259 54.840 -0.330 0.000 0.814 166 L CB 0.582 42.498 42.059 -0.238 0.000 1.217 166 L HN 0.569 nan 8.230 nan 0.000 0.420 167 Y N 5.415 125.740 120.300 0.042 0.000 2.907 167 Y HA 0.618 5.168 4.550 0.001 0.000 0.332 167 Y C 0.910 176.821 175.900 0.017 0.000 1.211 167 Y CA -0.195 57.928 58.100 0.039 0.000 1.387 167 Y CB 0.458 38.946 38.460 0.046 0.000 1.396 167 Y HN 0.725 nan 8.280 nan 0.000 0.519 168 G N 0.220 109.068 108.800 0.081 0.000 3.134 168 G HA2 0.153 4.113 3.960 0.000 0.000 0.158 168 G HA3 0.153 4.113 3.960 0.000 0.000 0.158 168 G C 1.079 176.013 174.900 0.057 0.000 1.334 168 G CA 0.002 45.135 45.100 0.055 0.000 1.001 168 G HN 0.372 nan 8.290 nan 0.000 0.600 169 S N -0.511 115.214 115.700 0.041 0.000 2.400 169 S HA 0.272 4.742 4.470 0.000 0.000 0.232 169 S C 0.998 175.621 174.600 0.039 0.000 1.025 169 S CA 1.325 59.548 58.200 0.038 0.000 0.993 169 S CB -0.354 62.867 63.200 0.035 0.000 0.808 169 S HN 1.388 nan 8.310 nan 0.000 0.478 170 A N 0.036 122.881 122.820 0.040 0.000 2.569 170 A HA 0.699 5.019 4.320 0.000 0.000 0.290 170 A C -0.603 177.012 177.584 0.052 0.000 1.136 170 A CA -0.733 51.329 52.037 0.042 0.000 0.710 170 A CB 1.151 20.169 19.000 0.031 0.000 1.303 170 A HN 0.129 nan 8.150 nan 0.000 0.413 171 T N 1.802 116.400 114.554 0.073 0.000 2.749 171 T HA 0.565 4.915 4.350 0.000 0.000 0.287 171 T C -0.342 174.433 174.700 0.125 0.000 0.970 171 T CA 0.125 62.289 62.100 0.106 0.000 0.980 171 T CB 0.302 69.291 68.868 0.203 0.000 0.924 171 T HN 0.593 nan 8.240 nan 0.000 0.456 172 M N 4.440 124.068 119.600 0.046 0.000 2.464 172 M HA 0.629 5.109 4.480 0.000 0.000 0.308 172 M C -1.884 174.405 176.300 -0.019 0.000 1.127 172 M CA -1.055 54.285 55.300 0.066 0.000 0.913 172 M CB 1.997 34.559 32.600 -0.063 0.000 1.689 172 M HN 0.530 nan 8.290 nan 0.000 0.445 173 L N 5.273 126.481 121.223 -0.025 0.000 2.305 173 L HA 0.628 4.968 4.340 0.000 0.000 0.284 173 L C -1.619 175.154 176.870 -0.162 0.000 1.013 173 L CA -0.726 53.989 54.840 -0.209 0.000 0.819 173 L CB 1.608 43.308 42.059 -0.598 0.000 1.227 173 L HN 0.539 nan 8.230 nan 0.000 0.417 174 V N 6.054 125.729 119.914 -0.398 0.000 2.350 174 V HA 0.345 4.465 4.120 0.000 0.000 0.276 174 V C -0.245 175.667 176.094 -0.303 0.000 1.028 174 V CA -0.483 61.550 62.300 -0.445 0.000 0.860 174 V CB 1.473 32.751 31.823 -0.909 0.000 0.990 174 V HN 0.532 nan 8.190 nan 0.000 0.453 175 L N 5.508 126.693 121.223 -0.063 0.000 2.333 175 L HA 0.910 5.250 4.340 0.000 0.000 0.280 175 L C 0.030 176.935 176.870 0.059 0.000 1.004 175 L CA -0.240 54.635 54.840 0.058 0.000 0.820 175 L CB 1.404 43.574 42.059 0.186 0.000 1.247 175 L HN 0.702 nan 8.230 nan 0.000 0.416 176 A N 6.431 129.305 122.820 0.090 0.000 2.355 176 A HA 0.933 5.253 4.320 0.000 0.000 0.317 176 A C -0.727 177.060 177.584 0.339 0.000 1.094 176 A CA -0.557 51.584 52.037 0.172 0.000 0.764 176 A CB 1.142 20.253 19.000 0.185 0.000 1.230 176 A HN 0.795 nan 8.150 nan 0.000 0.448 177 M N 0.249 120.020 119.600 0.285 0.000 3.079 177 M HA 0.258 4.738 4.480 0.000 0.000 0.277 177 M C -0.144 176.267 176.300 0.185 0.000 1.317 177 M CA -0.683 54.800 55.300 0.305 0.000 0.793 177 M CB 1.414 34.138 32.600 0.206 0.000 1.690 177 M HN 0.712 nan 8.290 nan 0.000 0.451 178 D N 0.641 121.144 120.400 0.171 0.000 2.158 178 D HA -0.138 4.502 4.640 0.000 0.000 0.197 178 D C 1.709 178.034 176.300 0.043 0.000 0.995 178 D CA 1.727 55.777 54.000 0.084 0.000 0.846 178 D CB -0.032 40.821 40.800 0.087 0.000 0.941 178 D HN 0.684 nan 8.370 nan 0.000 0.456 179 C N -1.542 117.799 119.300 0.069 0.000 2.539 179 C HA 0.611 5.071 4.460 0.000 0.000 0.271 179 C C 1.293 176.316 174.990 0.055 0.000 1.412 179 C CA -0.038 59.017 59.018 0.062 0.000 1.729 179 C CB -1.199 26.593 27.740 0.086 0.000 1.739 179 C HN 0.365 nan 8.230 nan 0.000 0.570 180 G N -0.433 108.388 108.800 0.035 0.000 2.331 180 G HA2 0.255 4.215 3.960 0.000 0.000 0.479 180 G HA3 0.255 4.215 3.960 0.000 0.000 0.479 180 G C -1.205 173.701 174.900 0.009 0.000 1.262 180 G CA -0.238 44.863 45.100 0.001 0.000 1.029 180 G HN 0.683 nan 8.290 nan 0.000 0.487 181 V N 0.749 120.642 119.914 -0.035 0.000 2.513 181 V HA 0.699 4.819 4.120 0.000 0.000 0.299 181 V C 0.065 176.082 176.094 -0.128 0.000 1.035 181 V CA -0.751 61.512 62.300 -0.061 0.000 0.889 181 V CB 1.662 33.437 31.823 -0.079 0.000 0.988 181 V HN 0.759 nan 8.190 nan 0.000 0.440 182 N N 1.843 120.428 118.700 -0.192 0.000 2.249 182 N HA 0.620 5.360 4.740 0.000 0.000 0.296 182 N C -1.388 173.790 175.510 -0.555 0.000 1.051 182 N CA -0.477 52.310 53.050 -0.438 0.000 0.815 182 N CB 1.903 39.997 38.487 -0.655 0.000 1.487 182 N HN 0.618 nan 8.380 nan 0.000 0.475 183 C N 1.873 120.771 119.300 -0.670 0.000 2.329 183 C HA 0.582 5.042 4.460 0.000 0.000 0.329 183 C C -0.875 173.667 174.990 -0.746 0.000 1.275 183 C CA -0.749 57.963 59.018 -0.509 0.000 1.726 183 C CB -1.036 26.559 27.740 -0.242 0.000 2.291 183 C HN 0.600 nan 8.230 nan 0.000 0.514 184 F N 2.643 122.520 119.950 -0.121 0.000 2.507 184 F HA 0.583 5.110 4.527 0.000 0.000 0.325 184 F C 0.136 176.016 175.800 0.133 0.000 1.116 184 F CA -0.788 57.203 58.000 -0.016 0.000 0.930 184 F CB 1.358 40.323 39.000 -0.057 0.000 1.146 184 F HN 0.358 nan 8.300 nan 0.000 0.447 185 M N 4.088 123.861 119.600 0.289 0.000 2.209 185 M HA 0.462 4.942 4.480 0.000 0.000 0.355 185 M C -1.320 175.094 176.300 0.190 0.000 1.171 185 M CA -0.896 54.529 55.300 0.207 0.000 1.069 185 M CB 1.094 33.745 32.600 0.086 0.000 1.622 185 M HN 0.536 nan 8.290 nan 0.000 0.459 186 L N 5.333 126.594 121.223 0.063 0.000 2.315 186 L HA 0.316 4.656 4.340 0.000 0.000 0.283 186 L C -0.675 176.089 176.870 -0.176 0.000 1.089 186 L CA 0.444 55.081 54.840 -0.338 0.000 0.833 186 L CB 0.191 41.943 42.059 -0.513 0.000 1.170 186 L HN 0.616 nan 8.230 nan 0.000 0.442 187 D N 7.641 127.938 120.400 -0.171 0.000 2.411 187 D HA 0.220 4.860 4.640 0.000 0.000 0.225 187 D C -1.712 174.520 176.300 -0.113 0.000 1.156 187 D CA -1.948 51.995 54.000 -0.095 0.000 0.874 187 D CB 1.547 42.312 40.800 -0.059 0.000 1.034 187 D HN 0.421 nan 8.370 nan 0.000 0.502 188 P HA -0.126 nan 4.420 nan 0.000 0.222 188 P C 1.017 178.282 177.300 -0.058 0.000 1.147 188 P CA 0.538 63.593 63.100 -0.076 0.000 0.790 188 P CB 0.319 31.989 31.700 -0.049 0.000 0.780 189 A N 0.753 123.545 122.820 -0.047 0.000 1.969 189 A HA -0.083 4.237 4.320 0.000 0.000 0.218 189 A C 2.047 179.608 177.584 -0.038 0.000 1.169 189 A CA 1.575 53.591 52.037 -0.035 0.000 0.635 189 A CB -1.099 17.886 19.000 -0.026 0.000 0.810 189 A HN 0.410 nan 8.150 nan 0.000 0.445 190 I N -5.746 114.795 120.570 -0.049 0.000 4.225 190 I HA 0.497 4.667 4.170 0.000 0.000 0.327 190 I C 0.926 177.003 176.117 -0.066 0.000 1.422 190 I CA 0.177 61.449 61.300 -0.046 0.000 1.150 190 I CB -0.046 37.934 38.000 -0.033 0.000 1.192 190 I HN 0.259 nan 8.210 nan 0.000 0.440 191 G N 2.079 110.821 108.800 -0.098 0.000 2.366 191 G HA2 -0.221 3.739 3.960 0.000 0.000 0.299 191 G HA3 -0.221 3.739 3.960 0.000 0.000 0.299 191 G C -0.290 174.515 174.900 -0.160 0.000 1.020 191 G CA 0.377 45.394 45.100 -0.140 0.000 1.026 191 G HN 0.600 nan 8.290 nan 0.000 0.512 192 E N -1.054 119.037 120.200 -0.181 0.000 2.272 192 E HA 0.493 4.843 4.350 0.000 0.000 0.269 192 E C -0.665 175.835 176.600 -0.168 0.000 0.877 192 E CA -0.892 55.435 56.400 -0.122 0.000 0.755 192 E CB 1.245 30.926 29.700 -0.032 0.000 1.192 192 E HN 0.078 nan 8.360 nan 0.000 0.422 193 F N 2.602 122.552 119.950 -0.000 0.000 2.421 193 F HA 0.249 4.776 4.527 -0.000 0.000 0.358 193 F C 0.505 176.370 175.800 0.109 0.000 1.115 193 F CA -0.429 57.592 58.000 0.035 0.000 1.160 193 F CB 0.536 39.504 39.000 -0.053 0.000 1.123 193 F HN 0.181 nan 8.300 nan 0.000 0.508 194 I N 5.396 126.151 120.570 0.309 0.000 2.336 194 I HA 0.152 4.322 4.170 0.000 0.000 0.292 194 I C -0.208 176.069 176.117 0.266 0.000 0.991 194 I CA -1.017 60.428 61.300 0.242 0.000 1.227 194 I CB 1.241 39.308 38.000 0.112 0.000 1.366 194 I HN 0.316 nan 8.210 nan 0.000 0.466 195 L N 8.681 130.052 121.223 0.246 0.000 2.477 195 L HA 0.100 4.440 4.340 0.000 0.000 0.272 195 L C 0.768 177.552 176.870 -0.142 0.000 1.157 195 L CA 0.602 55.369 54.840 -0.121 0.000 0.889 195 L CB 0.648 42.645 42.059 -0.103 0.000 1.158 195 L HN 0.523 nan 8.230 nan 0.000 0.473 196 V N -0.083 119.697 119.914 -0.223 0.000 3.432 196 V HA 0.515 4.635 4.120 0.000 0.000 0.298 196 V C 0.009 176.003 176.094 -0.167 0.000 1.464 196 V CA -0.052 62.166 62.300 -0.137 0.000 1.046 196 V CB 0.273 32.052 31.823 -0.074 0.000 0.887 196 V HN 0.762 nan 8.190 nan 0.000 0.441 197 D N 1.467 121.709 120.400 -0.264 0.000 2.470 197 D HA 0.349 4.989 4.640 0.000 0.000 0.233 197 D C -1.106 175.020 176.300 -0.290 0.000 1.372 197 D CA -0.194 53.668 54.000 -0.230 0.000 0.994 197 D CB 2.476 43.156 40.800 -0.200 0.000 1.377 197 D HN 0.272 nan 8.370 nan 0.000 0.586 198 K N 1.110 121.385 120.400 -0.210 0.000 2.143 198 K HA 0.126 4.447 4.320 0.000 0.000 0.272 198 K C -0.165 176.358 176.600 -0.129 0.000 1.001 198 K CA -0.389 55.786 56.287 -0.187 0.000 0.915 198 K CB 0.892 33.324 32.500 -0.113 0.000 1.047 198 K HN 0.236 nan 8.250 nan 0.000 0.458 199 D N 1.720 122.056 120.400 -0.108 0.000 2.810 199 D HA -0.160 4.480 4.640 0.000 0.000 0.224 199 D C -0.881 175.371 176.300 -0.080 0.000 1.222 199 D CA 0.386 54.346 54.000 -0.068 0.000 0.698 199 D CB -0.579 40.200 40.800 -0.034 0.000 0.961 199 D HN 0.126 nan 8.370 nan 0.000 0.403 200 V N 2.326 122.177 119.914 -0.106 0.000 2.740 200 V HA 0.115 4.235 4.120 0.000 0.000 0.303 200 V C 0.926 176.973 176.094 -0.080 0.000 1.054 200 V CA 0.399 62.638 62.300 -0.102 0.000 1.106 200 V CB 1.373 33.121 31.823 -0.125 0.000 0.957 200 V HN 0.132 nan 8.190 nan 0.000 0.486 201 K N 4.463 124.819 120.400 -0.073 0.000 2.443 201 K HA 0.516 4.836 4.320 0.000 0.000 0.252 201 K C -0.547 176.019 176.600 -0.057 0.000 0.933 201 K CA -0.662 55.591 56.287 -0.057 0.000 0.792 201 K CB 2.775 35.249 32.500 -0.044 0.000 1.185 201 K HN 0.639 nan 8.250 nan 0.000 0.425 202 I N 1.660 122.201 120.570 -0.047 0.000 2.720 202 I HA 0.055 4.225 4.170 0.000 0.000 0.287 202 I C 0.456 176.560 176.117 -0.022 0.000 1.090 202 I CA -0.204 61.071 61.300 -0.041 0.000 1.384 202 I CB 0.616 38.600 38.000 -0.026 0.000 1.420 202 I HN 0.334 nan 8.210 nan 0.000 0.575 203 K N 5.217 125.608 120.400 -0.015 0.000 2.469 203 K HA -0.076 4.244 4.320 0.000 0.000 0.274 203 K C 0.752 177.360 176.600 0.015 0.000 0.983 203 K CA 0.240 56.527 56.287 0.000 0.000 0.974 203 K CB 0.730 33.235 32.500 0.008 0.000 0.913 203 K HN 0.552 nan 8.250 nan 0.000 0.493 204 K N 1.830 122.241 120.400 0.018 0.000 2.148 204 K HA -0.109 4.211 4.320 0.000 0.000 0.204 204 K C 0.179 176.810 176.600 0.051 0.000 1.050 204 K CA 1.503 57.808 56.287 0.030 0.000 0.942 204 K CB 0.252 32.768 32.500 0.026 0.000 0.724 204 K HN 0.297 nan 8.250 nan 0.000 0.446 205 K N -0.669 119.761 120.400 0.050 0.000 2.525 205 K HA 0.304 4.625 4.320 0.000 0.000 0.254 205 K C -1.005 175.617 176.600 0.035 0.000 0.934 205 K CA -0.670 55.662 56.287 0.075 0.000 0.802 205 K CB 2.002 34.555 32.500 0.088 0.000 1.295 205 K HN 0.173 nan 8.250 nan 0.000 0.433 206 G N 1.375 110.197 108.800 0.035 0.000 2.753 206 G HA2 0.396 4.356 3.960 0.000 0.000 0.285 206 G HA3 0.396 4.356 3.960 0.000 0.000 0.285 206 G C -0.504 174.162 174.900 -0.389 0.000 1.344 206 G CA -0.500 44.556 45.100 -0.074 0.000 1.050 206 G HN 0.584 nan 8.290 nan 0.000 0.532 207 K N -0.821 119.288 120.400 -0.486 0.000 2.564 207 K HA 0.368 4.688 4.320 0.000 0.000 0.201 207 K C -0.536 175.739 176.600 -0.542 0.000 1.086 207 K CA 0.054 55.810 56.287 -0.884 0.000 1.062 207 K CB 0.842 33.081 32.500 -0.436 0.000 0.849 207 K HN 0.257 nan 8.250 nan 0.000 0.529 208 I N 1.371 121.816 120.570 -0.208 0.000 2.582 208 I HA 0.335 4.505 4.170 0.000 0.000 0.292 208 I C -1.069 175.235 176.117 0.311 0.000 1.066 208 I CA -1.476 59.862 61.300 0.064 0.000 1.053 208 I CB 1.601 39.595 38.000 -0.010 0.000 1.241 208 I HN -0.004 nan 8.210 nan 0.000 0.421 209 Y N 3.169 123.616 120.300 0.246 0.000 2.468 209 Y HA 0.816 5.366 4.550 0.000 0.000 0.342 209 Y C -0.567 175.435 175.900 0.171 0.000 1.021 209 Y CA -1.314 56.925 58.100 0.231 0.000 1.079 209 Y CB 1.798 40.376 38.460 0.196 0.000 1.226 209 Y HN 0.421 nan 8.280 nan 0.000 0.460 210 S N 5.356 121.165 115.700 0.183 0.000 2.614 210 S HA 0.844 5.314 4.470 0.000 0.000 0.288 210 S C -1.421 173.253 174.600 0.123 0.000 1.137 210 S CA -0.605 57.706 58.200 0.184 0.000 0.992 210 S CB 0.350 63.790 63.200 0.401 0.000 1.026 210 S HN 1.236 nan 8.310 nan 0.000 0.486 211 L N 2.354 123.524 121.223 -0.089 0.000 2.921 211 L HA 0.612 4.952 4.340 0.000 0.000 0.261 211 L C -1.650 174.561 176.870 -1.097 0.000 0.984 211 L CA -1.043 53.464 54.840 -0.555 0.000 0.951 211 L CB 1.425 43.249 42.059 -0.391 0.000 1.495 211 L HN 0.568 nan 8.230 nan 0.000 0.414 212 N N 1.628 119.450 118.700 -1.463 0.000 2.402 212 N HA 0.143 4.883 4.740 0.000 0.000 0.259 212 N C 0.403 175.621 175.510 -0.486 0.000 1.167 212 N CA 0.167 52.492 53.050 -1.209 0.000 0.949 212 N CB 0.604 38.396 38.487 -1.158 0.000 1.212 212 N HN 0.783 nan 8.380 nan 0.000 0.493 213 E N 1.750 121.804 120.200 -0.244 0.000 2.516 213 E HA -0.045 4.305 4.350 0.000 0.000 0.199 213 E C 1.311 177.816 176.600 -0.158 0.000 1.069 213 E CA 0.274 56.695 56.400 0.034 0.000 0.876 213 E CB 0.145 29.890 29.700 0.075 0.000 0.843 213 E HN 0.746 nan 8.360 nan 0.000 0.530 214 G N 0.166 108.802 108.800 -0.273 0.000 2.559 214 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 214 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 214 G C 0.985 175.823 174.900 -0.105 0.000 1.126 214 G CA 0.155 45.128 45.100 -0.212 0.000 0.778 214 G HN 0.371 nan 8.290 nan 0.000 0.543 215 Y N 0.221 120.389 120.300 -0.221 0.000 2.461 215 Y HA 0.310 4.860 4.550 -0.000 0.000 0.277 215 Y C 2.724 178.069 175.900 -0.925 0.000 1.182 215 Y CA -0.447 57.493 58.100 -0.267 0.000 1.276 215 Y CB 0.298 38.795 38.460 0.062 0.000 1.087 215 Y HN 0.243 nan 8.280 nan 0.000 0.519 216 A N 1.484 123.536 122.820 -1.280 0.000 1.896 216 A HA -0.364 3.956 4.320 0.000 0.000 0.220 216 A C 2.163 179.268 177.584 -0.799 0.000 1.206 216 A CA 2.395 53.374 52.037 -1.763 0.000 0.647 216 A CB -0.635 17.945 19.000 -0.701 0.000 0.828 216 A HN 0.465 nan 8.150 nan 0.000 0.455 217 K N -0.996 119.173 120.400 -0.384 0.000 2.113 217 K HA -0.208 4.112 4.320 0.000 0.000 0.208 217 K C 0.485 177.027 176.600 -0.098 0.000 1.047 217 K CA 1.864 58.051 56.287 -0.167 0.000 0.928 217 K CB -0.139 32.302 32.500 -0.098 0.000 0.716 217 K HN 0.526 nan 8.250 nan 0.000 0.446 218 D N -0.453 119.890 120.400 -0.096 0.000 2.363 218 D HA 0.010 4.651 4.640 0.000 0.000 0.214 218 D C -0.196 176.209 176.300 0.174 0.000 1.093 218 D CA -0.043 53.971 54.000 0.023 0.000 0.837 218 D CB 0.136 40.936 40.800 -0.000 0.000 0.948 218 D HN -0.011 nan 8.370 nan 0.000 0.507 219 F N 2.094 122.075 119.950 0.052 0.000 2.595 219 F HA 0.011 4.538 4.527 0.000 0.000 0.359 219 F C 1.340 177.169 175.800 0.048 0.000 1.147 219 F CA -1.149 56.883 58.000 0.054 0.000 1.341 219 F CB -0.010 39.021 39.000 0.052 0.000 1.104 219 F HN -0.114 nan 8.300 nan 0.000 0.603 220 D N 3.818 124.358 120.400 0.233 0.000 2.372 220 D HA 0.160 4.800 4.640 0.000 0.000 0.243 220 D C -1.880 174.479 176.300 0.097 0.000 1.121 220 D CA -1.220 52.863 54.000 0.138 0.000 0.898 220 D CB 1.252 42.130 40.800 0.129 0.000 1.202 220 D HN 0.113 nan 8.370 nan 0.000 0.428 221 P HA -0.211 nan 4.420 nan 0.000 0.216 221 P C 0.859 177.997 177.300 -0.270 0.000 1.154 221 P CA 2.044 65.153 63.100 0.014 0.000 0.865 221 P CB 0.000 31.798 31.700 0.164 0.000 0.789 222 A N -0.870 121.648 122.820 -0.503 0.000 1.902 222 A HA -0.164 4.156 4.320 0.000 0.000 0.217 222 A C 2.320 179.825 177.584 -0.131 0.000 1.181 222 A CA 1.866 53.518 52.037 -0.642 0.000 0.623 222 A CB -1.662 17.100 19.000 -0.397 0.000 0.818 222 A HN 0.049 nan 8.150 nan 0.000 0.443 223 V N -0.380 119.550 119.914 0.028 0.000 2.358 223 V HA -0.210 3.910 4.120 0.000 0.000 0.246 223 V C 2.725 178.813 176.094 -0.010 0.000 1.047 223 V CA 2.402 64.725 62.300 0.039 0.000 1.035 223 V CB -1.315 30.371 31.823 -0.227 0.000 0.658 223 V HN 0.596 nan 8.190 nan 0.000 0.452 224 T N -0.308 114.279 114.554 0.055 0.000 2.684 224 T HA -0.280 4.070 4.350 0.000 0.000 0.267 224 T C 1.880 176.634 174.700 0.090 0.000 1.036 224 T CA 2.047 64.246 62.100 0.165 0.000 1.148 224 T CB -0.232 68.756 68.868 0.200 0.000 0.863 224 T HN 0.667 nan 8.240 nan 0.000 0.436 225 E N -0.339 119.891 120.200 0.049 0.000 2.051 225 E HA -0.190 4.160 4.350 0.000 0.000 0.192 225 E C 2.058 178.676 176.600 0.030 0.000 0.991 225 E CA 1.001 57.431 56.400 0.050 0.000 0.799 225 E CB -0.274 29.471 29.700 0.074 0.000 0.748 225 E HN 0.609 nan 8.360 nan 0.000 0.449 226 Y N 1.110 121.377 120.300 -0.055 0.000 2.097 226 Y HA -0.242 4.308 4.550 -0.000 0.000 0.282 226 Y C 2.018 177.831 175.900 -0.143 0.000 1.152 226 Y CA 1.726 59.793 58.100 -0.055 0.000 1.136 226 Y CB -0.184 38.324 38.460 0.079 0.000 0.975 226 Y HN 0.118 nan 8.280 nan 0.000 0.498 227 I N 0.544 121.011 120.570 -0.173 0.000 2.286 227 I HA -0.285 3.885 4.170 0.000 0.000 0.248 227 I C 2.344 178.249 176.117 -0.353 0.000 1.115 227 I CA 1.670 62.740 61.300 -0.384 0.000 1.392 227 I CB -1.545 36.353 38.000 -0.170 0.000 1.065 227 I HN 0.371 nan 8.210 nan 0.000 0.418 228 Q N 1.558 121.279 119.800 -0.133 0.000 2.124 228 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 228 Q C 2.250 178.226 176.000 -0.039 0.000 0.977 228 Q CA 1.649 57.463 55.803 0.018 0.000 0.850 228 Q CB -0.117 28.663 28.738 0.069 0.000 0.901 228 Q HN 0.394 nan 8.270 nan 0.000 0.429 229 R N -0.219 120.159 120.500 -0.203 0.000 2.148 229 R HA -0.012 4.328 4.340 0.000 0.000 0.223 229 R C 1.789 177.852 176.300 -0.395 0.000 1.088 229 R CA 0.940 56.895 56.100 -0.242 0.000 0.985 229 R CB -0.062 30.070 30.300 -0.279 0.000 0.880 229 R HN 0.172 nan 8.270 nan 0.000 0.451 230 K N 1.165 121.195 120.400 -0.616 0.000 2.228 230 K HA -0.013 4.307 4.320 0.000 0.000 0.202 230 K C 1.743 178.087 176.600 -0.426 0.000 1.051 230 K CA 0.981 56.846 56.287 -0.703 0.000 0.960 230 K CB 0.159 32.056 32.500 -1.005 0.000 0.743 230 K HN 0.224 nan 8.250 nan 0.000 0.458 231 K N -0.423 119.713 120.400 -0.440 0.000 2.211 231 K HA 0.090 4.410 4.320 0.000 0.000 0.201 231 K C 0.180 176.324 176.600 -0.760 0.000 1.052 231 K CA 0.562 56.517 56.287 -0.554 0.000 0.973 231 K CB 0.239 32.357 32.500 -0.636 0.000 0.766 231 K HN -0.045 nan 8.250 nan 0.000 0.466 232 F N 1.586 121.473 119.950 -0.104 0.000 2.531 232 F HA 0.325 4.852 4.527 0.000 0.000 0.333 232 F C -2.545 173.205 175.800 -0.084 0.000 1.292 232 F CA -2.883 55.076 58.000 -0.069 0.000 1.184 232 F CB 0.619 39.586 39.000 -0.056 0.000 1.426 232 F HN -0.293 nan 8.300 nan 0.000 0.559 233 P HA -0.035 nan 4.420 nan 0.000 0.264 233 P C -1.907 175.409 177.300 0.026 0.000 1.179 233 P CA -0.483 62.609 63.100 -0.013 0.000 0.763 233 P CB 0.593 32.289 31.700 -0.007 0.000 0.806 234 P HA -0.119 nan 4.420 nan 0.000 0.213 234 P C 0.812 178.121 177.300 0.016 0.000 1.169 234 P CA 1.305 64.412 63.100 0.012 0.000 0.885 234 P CB -0.229 31.471 31.700 0.000 0.000 0.779 235 D N -1.211 119.197 120.400 0.014 0.000 2.379 235 D HA -0.105 4.535 4.640 0.000 0.000 0.243 235 D C -0.078 176.235 176.300 0.023 0.000 1.088 235 D CA 0.170 54.181 54.000 0.018 0.000 0.925 235 D CB -1.536 39.276 40.800 0.020 0.000 0.888 235 D HN -0.002 nan 8.370 nan 0.000 0.529 236 N N -0.374 118.343 118.700 0.027 0.000 2.714 236 N HA -0.213 4.527 4.740 0.000 0.000 0.250 236 N C -0.391 175.138 175.510 0.032 0.000 1.117 236 N CA 0.964 54.034 53.050 0.033 0.000 0.719 236 N CB -1.332 37.173 38.487 0.030 0.000 1.081 236 N HN 0.555 nan 8.380 nan 0.000 0.557 237 S N -1.305 114.416 115.700 0.034 0.000 2.626 237 S HA 0.650 5.120 4.470 0.000 0.000 0.257 237 S C 0.719 175.347 174.600 0.046 0.000 1.288 237 S CA -0.393 57.832 58.200 0.043 0.000 0.980 237 S CB 1.138 64.374 63.200 0.058 0.000 0.975 237 S HN 0.461 nan 8.310 nan 0.000 0.577 238 A N 2.098 124.950 122.820 0.054 0.000 2.450 238 A HA 0.529 4.849 4.320 0.000 0.000 0.255 238 A C -1.837 175.802 177.584 0.091 0.000 1.096 238 A CA -1.468 50.599 52.037 0.050 0.000 0.778 238 A CB -0.797 18.223 19.000 0.032 0.000 1.031 238 A HN 0.735 nan 8.150 nan 0.000 0.494 239 P HA 0.082 nan 4.420 nan 0.000 0.272 239 P C -0.821 176.609 177.300 0.217 0.000 1.223 239 P CA 0.081 63.226 63.100 0.075 0.000 0.784 239 P CB 0.304 31.970 31.700 -0.057 0.000 0.923 240 Y N 0.357 120.659 120.300 0.004 0.000 2.379 240 Y HA 0.332 4.882 4.550 -0.000 0.000 0.337 240 Y C 1.733 177.718 175.900 0.142 0.000 1.238 240 Y CA 0.250 58.408 58.100 0.097 0.000 1.405 240 Y CB -0.142 38.437 38.460 0.198 0.000 1.310 240 Y HN 0.428 nan 8.280 nan 0.000 0.569 241 G N 0.422 109.321 108.800 0.165 0.000 2.476 241 G HA2 0.549 4.509 3.960 0.000 0.000 0.286 241 G HA3 0.549 4.509 3.960 0.000 0.000 0.286 241 G C -1.115 173.740 174.900 -0.076 0.000 1.177 241 G CA -0.348 44.778 45.100 0.044 0.000 0.870 241 G HN 0.802 nan 8.290 nan 0.000 0.528 242 A N 1.359 124.045 122.820 -0.224 0.000 2.337 242 A HA 0.904 5.224 4.320 0.000 0.000 0.329 242 A C -0.127 177.291 177.584 -0.276 0.000 1.146 242 A CA -0.741 50.952 52.037 -0.573 0.000 0.800 242 A CB 1.285 19.949 19.000 -0.561 0.000 1.220 242 A HN 0.525 nan 8.150 nan 0.000 0.472 243 R N 0.599 120.958 120.500 -0.235 0.000 2.548 243 R HA 0.372 4.712 4.340 0.000 0.000 0.280 243 R C -2.393 173.951 176.300 0.074 0.000 1.061 243 R CA -0.430 55.633 56.100 -0.062 0.000 0.915 243 R CB 1.517 31.792 30.300 -0.041 0.000 1.210 243 R HN 0.776 nan 8.270 nan 0.000 0.442 244 Y N 2.377 122.640 120.300 -0.062 0.000 2.325 244 Y HA 0.179 4.729 4.550 -0.000 0.000 0.336 244 Y C 0.326 176.223 175.900 -0.005 0.000 1.130 244 Y CA -0.459 57.632 58.100 -0.015 0.000 1.264 244 Y CB 1.003 39.440 38.460 -0.038 0.000 1.128 244 Y HN 0.319 nan 8.280 nan 0.000 0.469 245 V N 3.427 123.126 119.914 -0.359 0.000 2.488 245 V HA 0.063 4.183 4.120 0.000 0.000 0.246 245 V C 1.768 177.616 176.094 -0.411 0.000 1.046 245 V CA 2.064 64.191 62.300 -0.288 0.000 1.053 245 V CB -0.665 31.042 31.823 -0.194 0.000 0.679 245 V HN 1.203 nan 8.190 nan 0.000 0.458 246 G N -0.214 108.110 108.800 -0.793 0.000 2.195 246 G HA2 -0.232 3.728 3.960 0.000 0.000 0.224 246 G HA3 -0.232 3.728 3.960 0.000 0.000 0.224 246 G C 0.470 175.250 174.900 -0.201 0.000 0.990 246 G CA 0.281 45.058 45.100 -0.539 0.000 0.639 246 G HN 0.628 nan 8.290 nan 0.000 0.514 247 S N 0.382 115.961 115.700 -0.203 0.000 2.498 247 S HA 0.617 5.087 4.470 0.000 0.000 0.324 247 S C 1.446 175.952 174.600 -0.157 0.000 1.071 247 S CA 0.388 58.527 58.200 -0.102 0.000 1.113 247 S CB 0.808 63.960 63.200 -0.079 0.000 0.976 247 S HN 0.387 nan 8.310 nan 0.000 0.462 248 M N 5.108 124.652 119.600 -0.093 0.000 2.106 248 M HA -0.114 4.366 4.480 0.000 0.000 0.259 248 M C 1.329 177.412 176.300 -0.362 0.000 1.068 248 M CA 2.143 57.316 55.300 -0.212 0.000 1.100 248 M CB -0.345 32.226 32.600 -0.050 0.000 1.351 248 M HN 0.654 nan 8.290 nan 0.000 0.404 249 V N 0.674 120.421 119.914 -0.278 0.000 2.332 249 V HA -0.286 3.834 4.120 0.000 0.000 0.248 249 V C 2.645 178.533 176.094 -0.343 0.000 1.055 249 V CA 2.027 64.088 62.300 -0.398 0.000 1.038 249 V CB -1.440 30.220 31.823 -0.273 0.000 0.651 249 V HN 0.666 nan 8.190 nan 0.000 0.450 250 A N -0.334 122.351 122.820 -0.224 0.000 1.873 250 A HA -0.218 4.103 4.320 0.000 0.000 0.215 250 A C 2.055 179.533 177.584 -0.178 0.000 1.186 250 A CA 1.819 53.768 52.037 -0.146 0.000 0.616 250 A CB -0.601 18.335 19.000 -0.106 0.000 0.823 250 A HN 0.540 nan 8.150 nan 0.000 0.442 251 D N -0.199 120.020 120.400 -0.301 0.000 2.117 251 D HA -0.109 4.532 4.640 0.000 0.000 0.197 251 D C 2.086 178.130 176.300 -0.427 0.000 0.987 251 D CA 1.502 55.287 54.000 -0.358 0.000 0.829 251 D CB -0.341 40.145 40.800 -0.524 0.000 0.961 251 D HN 0.208 nan 8.370 nan 0.000 0.460 252 V N 0.638 120.207 119.914 -0.576 0.000 2.358 252 V HA -0.235 3.885 4.120 0.000 0.000 0.246 252 V C 2.324 178.286 176.094 -0.219 0.000 1.047 252 V CA 1.615 63.653 62.300 -0.437 0.000 1.035 252 V CB -0.502 31.036 31.823 -0.476 0.000 0.658 252 V HN 0.210 nan 8.190 nan 0.000 0.452 253 H N 0.309 119.206 119.070 -0.288 0.000 2.353 253 H HA -0.118 4.438 4.556 0.000 0.000 0.300 253 H C 2.474 177.755 175.328 -0.079 0.000 1.090 253 H CA 1.996 57.979 56.048 -0.108 0.000 1.327 253 H CB -0.087 29.639 29.762 -0.060 0.000 1.383 253 H HN 0.126 nan 8.280 nan 0.000 0.508 254 R N -0.303 120.147 120.500 -0.084 0.000 2.091 254 R HA -0.123 4.217 4.340 0.000 0.000 0.238 254 R C 1.808 178.080 176.300 -0.047 0.000 1.136 254 R CA 1.900 57.977 56.100 -0.038 0.000 0.959 254 R CB -0.485 29.849 30.300 0.056 0.000 0.856 254 R HN 0.398 nan 8.270 nan 0.000 0.437 255 T N 1.963 116.487 114.554 -0.049 0.000 2.720 255 T HA -0.175 4.175 4.350 0.000 0.000 0.268 255 T C 1.732 176.400 174.700 -0.053 0.000 1.037 255 T CA 1.347 63.444 62.100 -0.005 0.000 1.144 255 T CB -0.239 68.643 68.868 0.023 0.000 0.864 255 T HN 0.180 nan 8.240 nan 0.000 0.444 256 L N 1.173 122.320 121.223 -0.127 0.000 2.027 256 L HA -0.014 4.326 4.340 0.000 0.000 0.206 256 L C 2.400 179.133 176.870 -0.228 0.000 1.074 256 L CA 1.552 56.303 54.840 -0.149 0.000 0.745 256 L CB -0.612 41.361 42.059 -0.143 0.000 0.898 256 L HN 0.068 nan 8.230 nan 0.000 0.433 257 V N -1.231 118.448 119.914 -0.391 0.000 2.323 257 V HA -0.247 3.873 4.120 0.000 0.000 0.244 257 V C 1.938 177.747 176.094 -0.474 0.000 1.041 257 V CA 1.710 63.703 62.300 -0.511 0.000 1.025 257 V CB -0.757 30.607 31.823 -0.765 0.000 0.656 257 V HN 0.449 nan 8.190 nan 0.000 0.451 258 Y N 0.305 120.542 120.300 -0.105 0.000 2.449 258 Y HA 0.533 5.083 4.550 -0.000 0.000 0.254 258 Y C 1.417 177.280 175.900 -0.062 0.000 1.140 258 Y CA 0.046 58.101 58.100 -0.075 0.000 1.272 258 Y CB -0.201 38.218 38.460 -0.069 0.000 1.114 258 Y HN 0.342 nan 8.280 nan 0.000 0.525 259 G N -0.249 108.582 108.800 0.050 0.000 2.829 259 G HA2 0.302 4.262 3.960 0.000 0.000 0.628 259 G HA3 0.302 4.262 3.960 0.000 0.000 0.628 259 G C 0.183 175.127 174.900 0.073 0.000 1.412 259 G CA -0.316 44.811 45.100 0.044 0.000 0.864 259 G HN 1.134 nan 8.290 nan 0.000 0.544 260 G N -1.176 107.679 108.800 0.092 0.000 2.297 260 G HA2 0.467 4.427 3.960 0.000 0.000 0.209 260 G HA3 0.467 4.427 3.960 0.000 0.000 0.209 260 G C -0.671 174.349 174.900 0.201 0.000 1.267 260 G CA 0.121 45.312 45.100 0.153 0.000 1.127 260 G HN 2.260 nan 8.290 nan 0.000 0.498 261 I N -0.549 120.175 120.570 0.258 0.000 2.722 261 I HA 0.748 4.918 4.170 0.000 0.000 0.295 261 I C -1.667 174.605 176.117 0.260 0.000 1.161 261 I CA -1.204 60.234 61.300 0.230 0.000 1.032 261 I CB 1.857 40.000 38.000 0.239 0.000 1.244 261 I HN 0.778 nan 8.210 nan 0.000 0.421 262 F N 8.078 128.049 119.950 0.035 0.000 2.507 262 F HA 0.788 5.315 4.527 -0.000 0.000 0.325 262 F C -1.939 173.835 175.800 -0.042 0.000 1.116 262 F CA -0.705 57.312 58.000 0.028 0.000 0.930 262 F CB 1.461 40.481 39.000 0.033 0.000 1.146 262 F HN 0.193 nan 8.300 nan 0.000 0.447 263 L N 6.560 127.253 121.223 -0.883 0.000 2.401 263 L HA 0.461 4.801 4.340 0.000 0.000 0.266 263 L C -1.601 174.762 176.870 -0.845 0.000 0.991 263 L CA -0.800 53.568 54.840 -0.787 0.000 0.818 263 L CB 1.924 43.641 42.059 -0.569 0.000 1.321 263 L HN 0.574 nan 8.230 nan 0.000 0.413 264 Y N 3.349 123.305 120.300 -0.573 0.000 2.542 264 Y HA 0.374 4.924 4.550 -0.000 0.000 0.316 264 Y C -2.688 173.092 175.900 -0.200 0.000 1.107 264 Y CA -2.194 55.731 58.100 -0.292 0.000 1.233 264 Y CB 0.870 39.230 38.460 -0.167 0.000 1.111 264 Y HN 0.397 nan 8.280 nan 0.000 0.613 265 P HA 0.439 nan 4.420 nan 0.000 0.277 265 P C -0.430 176.912 177.300 0.071 0.000 1.271 265 P CA -0.287 62.789 63.100 -0.040 0.000 0.795 265 P CB 1.553 33.164 31.700 -0.147 0.000 1.101 266 A N 0.786 123.637 122.820 0.051 0.000 2.286 266 A HA 0.466 4.786 4.320 0.000 0.000 0.286 266 A C 0.501 178.139 177.584 0.091 0.000 1.097 266 A CA -0.450 51.628 52.037 0.068 0.000 0.821 266 A CB -0.246 18.789 19.000 0.057 0.000 1.076 266 A HN 0.825 nan 8.150 nan 0.000 0.490 267 N N -0.363 118.387 118.700 0.083 0.000 3.566 267 N HA 0.310 5.050 4.740 0.000 0.000 0.354 267 N C 0.700 176.248 175.510 0.064 0.000 1.632 267 N CA -0.588 52.521 53.050 0.097 0.000 0.690 267 N CB 0.767 39.325 38.487 0.118 0.000 2.273 267 N HN 0.472 nan 8.380 nan 0.000 0.643 268 K N 0.410 120.842 120.400 0.053 0.000 1.991 268 K HA -0.012 4.308 4.320 0.000 0.000 0.207 268 K C 1.587 178.194 176.600 0.013 0.000 1.045 268 K CA 1.089 57.396 56.287 0.033 0.000 0.937 268 K CB -0.019 32.497 32.500 0.027 0.000 0.720 268 K HN 0.294 nan 8.250 nan 0.000 0.438 269 K N 0.680 121.077 120.400 -0.006 0.000 2.009 269 K HA -0.035 4.285 4.320 0.000 0.000 0.210 269 K C 0.937 177.524 176.600 -0.021 0.000 1.049 269 K CA 1.046 57.318 56.287 -0.025 0.000 0.929 269 K CB -0.420 32.044 32.500 -0.059 0.000 0.714 269 K HN -0.022 nan 8.250 nan 0.000 0.440 270 S N 3.122 118.809 115.700 -0.021 0.000 2.695 270 S HA 0.159 4.629 4.470 0.000 0.000 0.275 270 S C -1.730 172.878 174.600 0.013 0.000 1.203 270 S CA -1.188 57.006 58.200 -0.010 0.000 1.061 270 S CB 1.307 64.498 63.200 -0.015 0.000 1.152 270 S HN 0.077 nan 8.310 nan 0.000 0.495 271 P HA -0.086 nan 4.420 nan 0.000 0.218 271 P C 0.456 177.770 177.300 0.024 0.000 1.149 271 P CA 1.073 64.188 63.100 0.025 0.000 0.817 271 P CB 0.243 31.955 31.700 0.020 0.000 0.785 272 N N -0.563 118.142 118.700 0.009 0.000 2.234 272 N HA 0.195 4.935 4.740 0.000 0.000 0.227 272 N C 0.889 176.390 175.510 -0.014 0.000 1.151 272 N CA 0.701 53.751 53.050 0.000 0.000 0.865 272 N CB 1.081 39.565 38.487 -0.006 0.000 1.066 272 N HN 0.155 nan 8.380 nan 0.000 0.515 273 G N 1.350 110.147 108.800 -0.005 0.000 2.698 273 G HA2 -0.260 3.700 3.960 0.000 0.000 0.225 273 G HA3 -0.260 3.700 3.960 0.000 0.000 0.225 273 G C 0.176 175.038 174.900 -0.064 0.000 1.345 273 G CA 0.074 45.164 45.100 -0.016 0.000 0.871 273 G HN 0.289 nan 8.290 nan 0.000 0.540 274 K N -1.230 119.070 120.400 -0.166 0.000 2.403 274 K HA 0.424 4.745 4.320 0.000 0.000 0.199 274 K C 1.275 177.699 176.600 -0.293 0.000 1.199 274 K CA -0.146 55.994 56.287 -0.246 0.000 0.924 274 K CB 0.040 32.328 32.500 -0.354 0.000 1.137 274 K HN 0.479 nan 8.250 nan 0.000 0.510 275 L N 2.464 123.463 121.223 -0.374 0.000 2.452 275 L HA 0.209 4.549 4.340 0.000 0.000 0.267 275 L C 0.132 176.890 176.870 -0.187 0.000 1.188 275 L CA -0.495 54.192 54.840 -0.255 0.000 0.821 275 L CB 0.487 42.433 42.059 -0.188 0.000 1.102 275 L HN 0.047 nan 8.230 nan 0.000 0.470 276 R N 0.810 121.177 120.500 -0.222 0.000 2.340 276 R HA 0.127 4.467 4.340 0.000 0.000 0.300 276 R C 0.638 176.725 176.300 -0.355 0.000 1.069 276 R CA -0.401 55.488 56.100 -0.351 0.000 0.984 276 R CB 0.871 30.746 30.300 -0.708 0.000 1.003 276 R HN 0.451 nan 8.270 nan 0.000 0.459 277 L N 3.896 124.958 121.223 -0.268 0.000 2.005 277 L HA -0.123 4.217 4.340 0.000 0.000 0.207 277 L C 1.254 178.020 176.870 -0.172 0.000 1.072 277 L CA 1.824 56.561 54.840 -0.172 0.000 0.744 277 L CB -0.371 41.626 42.059 -0.104 0.000 0.895 277 L HN 0.608 nan 8.230 nan 0.000 0.433 278 L N -0.523 120.559 121.223 -0.235 0.000 2.017 278 L HA -0.196 4.144 4.340 0.000 0.000 0.208 278 L C 2.351 179.230 176.870 0.015 0.000 1.073 278 L CA 2.110 56.905 54.840 -0.075 0.000 0.745 278 L CB -1.600 40.462 42.059 0.006 0.000 0.894 278 L HN 0.617 nan 8.230 nan 0.000 0.432 279 Y N -3.159 117.155 120.300 0.023 0.000 2.531 279 Y HA 0.395 4.945 4.550 0.000 0.000 0.249 279 Y C 1.632 177.558 175.900 0.043 0.000 1.168 279 Y CA -0.540 57.586 58.100 0.043 0.000 1.226 279 Y CB -0.301 38.163 38.460 0.007 0.000 1.177 279 Y HN 0.140 nan 8.280 nan 0.000 0.527 280 E N -0.483 119.661 120.200 -0.092 0.000 3.100 280 E HA 0.062 4.412 4.350 0.000 0.000 0.191 280 E C 1.455 178.046 176.600 -0.014 0.000 1.097 280 E CA 0.700 57.086 56.400 -0.023 0.000 1.339 280 E CB -0.292 29.373 29.700 -0.059 0.000 1.330 280 E HN 0.315 nan 8.360 nan 0.000 0.511 281 C N 1.541 120.814 119.300 -0.046 0.000 2.473 281 C HA -0.051 4.409 4.460 0.000 0.000 0.279 281 C C 2.468 177.473 174.990 0.024 0.000 1.250 281 C CA 0.971 59.987 59.018 -0.003 0.000 1.713 281 C CB -1.267 26.457 27.740 -0.027 0.000 2.066 281 C HN 0.467 nan 8.230 nan 0.000 0.474 282 N N 1.069 119.784 118.700 0.024 0.000 2.036 282 N HA -0.146 4.594 4.740 0.000 0.000 0.195 282 N C -1.013 174.536 175.510 0.066 0.000 1.037 282 N CA 1.628 54.718 53.050 0.066 0.000 0.855 282 N CB -0.862 37.688 38.487 0.105 0.000 1.033 282 N HN 0.410 nan 8.380 nan 0.000 0.423 283 P HA -0.155 nan 4.420 nan 0.000 0.215 283 P C 1.170 178.504 177.300 0.057 0.000 1.157 283 P CA 1.304 64.398 63.100 -0.011 0.000 0.874 283 P CB 0.078 31.750 31.700 -0.046 0.000 0.790 284 M N -1.288 118.346 119.600 0.058 0.000 2.229 284 M HA -0.030 4.450 4.480 0.000 0.000 0.264 284 M C 2.093 178.447 176.300 0.089 0.000 1.063 284 M CA 1.549 56.892 55.300 0.071 0.000 1.114 284 M CB -1.998 30.615 32.600 0.022 0.000 1.387 284 M HN -0.109 nan 8.290 nan 0.000 0.420 285 A N -0.938 121.936 122.820 0.090 0.000 1.898 285 A HA -0.208 4.112 4.320 0.000 0.000 0.216 285 A C 2.181 179.830 177.584 0.108 0.000 1.181 285 A CA 1.270 53.358 52.037 0.086 0.000 0.620 285 A CB -1.077 17.971 19.000 0.080 0.000 0.819 285 A HN 0.477 nan 8.150 nan 0.000 0.442 286 Y N 0.594 120.893 120.300 -0.001 0.000 2.145 286 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 286 Y C 2.385 178.277 175.900 -0.014 0.000 1.145 286 Y CA 1.973 60.065 58.100 -0.013 0.000 1.148 286 Y CB -0.243 38.192 38.460 -0.042 0.000 0.981 286 Y HN 0.078 nan 8.280 nan 0.000 0.507 287 V N 0.116 120.127 119.914 0.162 0.000 2.255 287 V HA -0.390 3.730 4.120 0.000 0.000 0.247 287 V C 2.444 178.535 176.094 -0.004 0.000 1.051 287 V CA 2.089 64.432 62.300 0.072 0.000 1.018 287 V CB -0.697 31.207 31.823 0.136 0.000 0.641 287 V HN 0.431 nan 8.190 nan 0.000 0.445 288 M N -0.452 119.161 119.600 0.022 0.000 2.065 288 M HA -0.198 4.282 4.480 0.000 0.000 0.259 288 M C 2.240 178.515 176.300 -0.041 0.000 1.069 288 M CA 1.806 57.107 55.300 0.001 0.000 1.110 288 M CB -1.218 31.397 32.600 0.024 0.000 1.328 288 M HN 0.453 nan 8.290 nan 0.000 0.405 289 E N -0.276 119.884 120.200 -0.067 0.000 2.077 289 E HA -0.181 4.169 4.350 0.000 0.000 0.193 289 E C 1.884 178.396 176.600 -0.147 0.000 0.989 289 E CA 0.817 57.159 56.400 -0.097 0.000 0.800 289 E CB -0.008 29.628 29.700 -0.105 0.000 0.746 289 E HN 0.300 nan 8.360 nan 0.000 0.452 290 K N 0.031 120.290 120.400 -0.235 0.000 2.362 290 K HA -0.028 4.292 4.320 0.000 0.000 0.200 290 K C 1.411 177.936 176.600 -0.125 0.000 1.046 290 K CA 0.624 56.772 56.287 -0.231 0.000 0.952 290 K CB 0.111 32.411 32.500 -0.333 0.000 0.753 290 K HN 0.050 nan 8.250 nan 0.000 0.466 291 A N -0.276 122.487 122.820 -0.094 0.000 2.387 291 A HA 0.397 4.718 4.320 0.000 0.000 0.234 291 A C 1.165 178.719 177.584 -0.051 0.000 1.253 291 A CA 0.630 52.627 52.037 -0.066 0.000 0.894 291 A CB 0.035 19.001 19.000 -0.056 0.000 0.963 291 A HN 0.285 nan 8.150 nan 0.000 0.508 292 G N -1.752 107.017 108.800 -0.051 0.000 2.141 292 G HA2 -0.021 3.939 3.960 0.000 0.000 0.242 292 G HA3 -0.021 3.939 3.960 0.000 0.000 0.242 292 G C 0.684 175.573 174.900 -0.018 0.000 0.982 292 G CA 0.309 45.389 45.100 -0.033 0.000 0.662 292 G HN 1.315 nan 8.290 nan 0.000 0.527 293 G N -1.167 107.622 108.800 -0.019 0.000 2.671 293 G HA2 0.814 4.774 3.960 0.000 0.000 0.275 293 G HA3 0.814 4.774 3.960 0.000 0.000 0.275 293 G C -0.176 174.724 174.900 0.001 0.000 1.368 293 G CA -0.768 44.332 45.100 -0.000 0.000 1.044 293 G HN 0.408 nan 8.290 nan 0.000 0.543 294 M N -0.815 118.794 119.600 0.014 0.000 2.619 294 M HA 0.630 5.110 4.480 0.000 0.000 0.297 294 M C -0.942 175.367 176.300 0.014 0.000 1.229 294 M CA -0.833 54.474 55.300 0.012 0.000 0.860 294 M CB 2.898 35.508 32.600 0.017 0.000 1.741 294 M HN 0.647 nan 8.290 nan 0.000 0.462 295 A N 1.267 124.093 122.820 0.010 0.000 2.476 295 A HA 0.704 5.024 4.320 0.000 0.000 0.280 295 A C -0.979 176.600 177.584 -0.008 0.000 1.081 295 A CA -0.533 51.508 52.037 0.007 0.000 0.753 295 A CB 1.611 20.628 19.000 0.028 0.000 1.248 295 A HN 0.718 nan 8.150 nan 0.000 0.424 296 T N 0.148 114.680 114.554 -0.037 0.000 2.906 296 T HA 0.596 4.946 4.350 0.000 0.000 0.295 296 T C 1.165 175.813 174.700 -0.087 0.000 1.075 296 T CA 0.479 62.550 62.100 -0.047 0.000 1.005 296 T CB 1.508 70.353 68.868 -0.037 0.000 1.136 296 T HN 1.179 nan 8.240 nan 0.000 0.498 297 T N -0.484 114.018 114.554 -0.086 0.000 3.060 297 T HA 0.435 4.785 4.350 0.000 0.000 0.249 297 T C 1.557 176.145 174.700 -0.187 0.000 1.079 297 T CA 1.027 63.065 62.100 -0.104 0.000 1.013 297 T CB 0.009 68.841 68.868 -0.060 0.000 0.975 297 T HN 1.387 nan 8.240 nan 0.000 0.518 298 G N 2.010 110.665 108.800 -0.242 0.000 2.424 298 G HA2 -0.275 3.685 3.960 0.000 0.000 0.207 298 G HA3 -0.275 3.685 3.960 0.000 0.000 0.207 298 G C 0.844 175.486 174.900 -0.430 0.000 1.061 298 G CA 0.446 45.179 45.100 -0.612 0.000 0.657 298 G HN 0.642 nan 8.290 nan 0.000 0.508 299 K N 1.694 122.005 120.400 -0.148 0.000 2.284 299 K HA 0.294 4.614 4.320 0.000 0.000 0.198 299 K C 0.724 177.335 176.600 0.018 0.000 1.048 299 K CA 1.404 57.711 56.287 0.033 0.000 0.987 299 K CB 0.123 32.667 32.500 0.073 0.000 0.800 299 K HN 0.698 nan 8.250 nan 0.000 0.486 300 E N -1.054 119.138 120.200 -0.013 0.000 2.422 300 E HA 0.376 4.726 4.350 0.000 0.000 0.280 300 E C -1.680 174.916 176.600 -0.006 0.000 1.091 300 E CA -1.086 55.315 56.400 0.002 0.000 0.849 300 E CB 0.619 30.327 29.700 0.013 0.000 1.353 300 E HN 0.049 nan 8.360 nan 0.000 0.449 301 A N 1.155 123.979 122.820 0.007 0.000 2.488 301 A HA 0.282 4.602 4.320 0.000 0.000 0.249 301 A C 1.222 178.815 177.584 0.015 0.000 1.083 301 A CA -0.198 51.845 52.037 0.011 0.000 0.768 301 A CB 0.411 19.423 19.000 0.020 0.000 1.017 301 A HN 0.517 nan 8.150 nan 0.000 0.496 302 V N 3.009 122.930 119.914 0.013 0.000 2.278 302 V HA -0.262 3.858 4.120 0.000 0.000 0.251 302 V C 2.281 178.400 176.094 0.041 0.000 1.062 302 V CA 2.114 64.425 62.300 0.018 0.000 1.038 302 V CB -0.838 30.998 31.823 0.021 0.000 0.646 302 V HN 0.829 nan 8.190 nan 0.000 0.447 303 L N -0.083 121.176 121.223 0.060 0.000 2.353 303 L HA -0.126 4.214 4.340 0.000 0.000 0.220 303 L C 1.840 178.756 176.870 0.077 0.000 1.133 303 L CA 1.651 56.545 54.840 0.090 0.000 0.798 303 L CB -1.053 41.073 42.059 0.111 0.000 0.922 303 L HN 0.395 nan 8.230 nan 0.000 0.445 304 D N -1.514 118.918 120.400 0.052 0.000 2.346 304 D HA 0.049 4.689 4.640 0.000 0.000 0.206 304 D C 0.663 176.982 176.300 0.032 0.000 1.001 304 D CA 0.130 54.156 54.000 0.043 0.000 0.871 304 D CB 0.438 41.258 40.800 0.034 0.000 0.943 304 D HN 0.018 nan 8.370 nan 0.000 0.518 305 V N 2.304 122.234 119.914 0.026 0.000 2.540 305 V HA -0.076 4.044 4.120 0.000 0.000 0.297 305 V C 0.502 176.602 176.094 0.010 0.000 1.024 305 V CA -0.023 62.286 62.300 0.014 0.000 1.105 305 V CB 0.345 32.171 31.823 0.006 0.000 0.938 305 V HN -0.061 nan 8.190 nan 0.000 0.482 306 I N 9.263 129.836 120.570 0.004 0.000 2.312 306 I HA 0.320 4.490 4.170 0.000 0.000 0.291 306 I C -1.551 174.557 176.117 -0.016 0.000 1.031 306 I CA -1.776 59.520 61.300 -0.006 0.000 1.293 306 I CB 1.060 39.058 38.000 -0.004 0.000 1.403 306 I HN 0.502 nan 8.210 nan 0.000 0.484 307 P HA 0.230 nan 4.420 nan 0.000 0.277 307 P C 0.145 177.426 177.300 -0.031 0.000 1.240 307 P CA -0.300 62.779 63.100 -0.034 0.000 0.798 307 P CB 1.220 32.889 31.700 -0.052 0.000 0.979 308 T N -3.642 110.898 114.554 -0.022 0.000 2.975 308 T HA 0.166 4.516 4.350 0.000 0.000 0.261 308 T C 0.057 174.753 174.700 -0.008 0.000 0.984 308 T CA 0.032 62.124 62.100 -0.013 0.000 0.911 308 T CB 0.080 68.945 68.868 -0.005 0.000 1.127 308 T HN 0.370 nan 8.240 nan 0.000 0.514 309 D N 1.153 121.547 120.400 -0.011 0.000 2.788 309 D HA 0.291 4.931 4.640 0.000 0.000 0.247 309 D C 1.325 177.609 176.300 -0.027 0.000 1.236 309 D CA -0.870 53.132 54.000 0.003 0.000 0.898 309 D CB 1.760 42.574 40.800 0.024 0.000 1.401 309 D HN 0.287 nan 8.370 nan 0.000 0.549 310 I N 1.122 121.659 120.570 -0.056 0.000 2.502 310 I HA -0.182 3.988 4.170 0.000 0.000 0.258 310 I C 0.343 176.284 176.117 -0.294 0.000 1.172 310 I CA 1.302 62.498 61.300 -0.174 0.000 1.430 310 I CB -0.334 37.522 38.000 -0.240 0.000 1.086 310 I HN 0.265 nan 8.210 nan 0.000 0.440 311 H N 1.072 120.171 119.070 0.047 0.000 2.528 311 H HA 0.223 4.779 4.556 0.000 0.000 0.282 311 H C 0.352 175.659 175.328 -0.034 0.000 1.097 311 H CA -0.499 55.576 56.048 0.045 0.000 1.121 311 H CB 0.125 29.928 29.762 0.070 0.000 1.590 311 H HN 0.532 nan 8.280 nan 0.000 0.553 312 Q N 1.042 120.850 119.800 0.014 0.000 2.392 312 Q HA 0.167 4.507 4.340 0.000 0.000 0.262 312 Q C -0.345 175.620 176.000 -0.057 0.000 1.003 312 Q CA -0.215 55.581 55.803 -0.012 0.000 0.888 312 Q CB 1.313 30.039 28.738 -0.020 0.000 1.260 312 Q HN 0.320 nan 8.270 nan 0.000 0.435 313 R N 0.619 121.090 120.500 -0.049 0.000 2.549 313 R HA 0.760 5.100 4.340 0.000 0.000 0.267 313 R C -0.944 175.316 176.300 -0.066 0.000 1.045 313 R CA -0.215 55.840 56.100 -0.075 0.000 1.115 313 R CB 1.517 31.778 30.300 -0.065 0.000 1.121 313 R HN 0.792 nan 8.270 nan 0.000 0.543 314 A N 1.917 124.691 122.820 -0.077 0.000 2.517 314 A HA 0.485 4.805 4.320 0.000 0.000 0.297 314 A C -2.678 174.873 177.584 -0.055 0.000 1.050 314 A CA -1.603 50.401 52.037 -0.056 0.000 0.694 314 A CB 1.576 20.544 19.000 -0.053 0.000 1.277 314 A HN 0.465 nan 8.150 nan 0.000 0.400 315 P HA 0.443 nan 4.420 nan 0.000 0.274 315 P C -0.657 176.607 177.300 -0.060 0.000 1.237 315 P CA -0.193 62.883 63.100 -0.040 0.000 0.793 315 P CB 1.662 33.342 31.700 -0.035 0.000 0.977 316 V N 2.579 122.447 119.914 -0.077 0.000 2.817 316 V HA 0.444 4.564 4.120 0.000 0.000 0.303 316 V C -1.532 174.448 176.094 -0.191 0.000 1.151 316 V CA -0.639 61.608 62.300 -0.089 0.000 0.929 316 V CB 1.762 33.586 31.823 0.001 0.000 1.030 316 V HN 0.240 nan 8.190 nan 0.000 0.427 317 I N 7.971 128.403 120.570 -0.230 0.000 2.439 317 I HA 0.705 4.876 4.170 0.000 0.000 0.283 317 I C -0.504 175.517 176.117 -0.159 0.000 1.023 317 I CA -0.172 60.917 61.300 -0.353 0.000 1.100 317 I CB 1.606 39.190 38.000 -0.692 0.000 1.238 317 I HN 0.670 nan 8.210 nan 0.000 0.445 318 L N 4.044 125.238 121.223 -0.049 0.000 2.322 318 L HA 1.185 5.525 4.340 0.000 0.000 0.252 318 L C 0.160 177.076 176.870 0.077 0.000 1.055 318 L CA -0.441 54.420 54.840 0.036 0.000 0.849 318 L CB 1.515 43.630 42.059 0.092 0.000 1.446 318 L HN 0.744 nan 8.230 nan 0.000 0.416 319 G N -0.841 108.000 108.800 0.069 0.000 2.250 319 G HA2 0.124 4.084 3.960 0.000 0.000 0.252 319 G HA3 0.124 4.084 3.960 0.000 0.000 0.252 319 G C -1.072 173.865 174.900 0.062 0.000 1.325 319 G CA -0.415 44.733 45.100 0.079 0.000 1.091 319 G HN 0.871 nan 8.290 nan 0.000 0.476 320 S N 2.489 118.236 115.700 0.078 0.000 2.552 320 S HA 0.314 4.784 4.470 0.000 0.000 0.289 320 S C -1.153 173.491 174.600 0.073 0.000 1.304 320 S CA 0.300 58.542 58.200 0.070 0.000 1.063 320 S CB 1.440 64.693 63.200 0.089 0.000 0.848 320 S HN 0.449 nan 8.310 nan 0.000 0.499 321 P HA -0.143 nan 4.420 nan 0.000 0.214 321 P C 0.774 178.117 177.300 0.070 0.000 1.163 321 P CA 1.132 64.262 63.100 0.051 0.000 0.889 321 P CB 0.061 31.783 31.700 0.036 0.000 0.790 322 D N -1.045 119.403 120.400 0.081 0.000 2.149 322 D HA -0.155 4.485 4.640 0.000 0.000 0.198 322 D C 1.627 178.010 176.300 0.139 0.000 0.990 322 D CA 1.086 55.146 54.000 0.099 0.000 0.839 322 D CB -0.760 40.101 40.800 0.100 0.000 0.948 322 D HN 0.219 nan 8.370 nan 0.000 0.460 323 D N -0.341 120.161 120.400 0.170 0.000 2.123 323 D HA -0.064 4.576 4.640 0.000 0.000 0.200 323 D C 2.236 178.635 176.300 0.165 0.000 0.976 323 D CA 0.474 54.616 54.000 0.236 0.000 0.831 323 D CB 0.067 41.044 40.800 0.295 0.000 0.974 323 D HN 0.100 nan 8.370 nan 0.000 0.469 324 V N 1.440 121.414 119.914 0.101 0.000 2.358 324 V HA -0.191 3.929 4.120 0.000 0.000 0.246 324 V C 2.503 178.650 176.094 0.088 0.000 1.047 324 V CA 0.875 63.211 62.300 0.060 0.000 1.035 324 V CB -0.294 31.551 31.823 0.037 0.000 0.658 324 V HN 0.134 nan 8.190 nan 0.000 0.452 325 L N 0.186 121.456 121.223 0.079 0.000 2.042 325 L HA -0.185 4.155 4.340 0.000 0.000 0.210 325 L C 2.496 179.406 176.870 0.066 0.000 1.076 325 L CA 2.014 56.893 54.840 0.064 0.000 0.749 325 L CB -1.176 40.918 42.059 0.059 0.000 0.893 325 L HN 0.492 nan 8.230 nan 0.000 0.432 326 E N -1.260 119.005 120.200 0.109 0.000 2.077 326 E HA -0.288 4.062 4.350 0.000 0.000 0.193 326 E C 2.278 178.941 176.600 0.105 0.000 0.989 326 E CA 1.113 57.598 56.400 0.142 0.000 0.800 326 E CB -0.212 29.633 29.700 0.242 0.000 0.746 326 E HN 0.362 nan 8.360 nan 0.000 0.452 327 F N 1.340 121.202 119.950 -0.146 0.000 2.102 327 F HA -0.167 4.360 4.527 0.000 0.000 0.298 327 F C 1.870 177.590 175.800 -0.133 0.000 1.105 327 F CA 1.388 59.138 58.000 -0.417 0.000 1.239 327 F CB -0.311 38.264 39.000 -0.709 0.000 0.991 327 F HN -0.005 nan 8.300 nan 0.000 0.474 328 L N 0.086 121.185 121.223 -0.207 0.000 2.127 328 L HA -0.239 4.101 4.340 0.000 0.000 0.211 328 L C 2.540 179.336 176.870 -0.122 0.000 1.089 328 L CA 1.451 56.187 54.840 -0.174 0.000 0.757 328 L CB -0.692 41.362 42.059 -0.009 0.000 0.899 328 L HN 0.146 nan 8.230 nan 0.000 0.434 329 K N -0.322 120.028 120.400 -0.083 0.000 2.025 329 K HA -0.129 4.191 4.320 0.000 0.000 0.207 329 K C 2.051 178.620 176.600 -0.051 0.000 1.049 329 K CA 1.187 57.454 56.287 -0.035 0.000 0.933 329 K CB -0.017 32.486 32.500 0.005 0.000 0.714 329 K HN 0.076 nan 8.250 nan 0.000 0.438 330 V N 0.483 120.337 119.914 -0.100 0.000 2.295 330 V HA -0.267 3.853 4.120 0.000 0.000 0.246 330 V C 2.002 178.028 176.094 -0.113 0.000 1.049 330 V CA 1.730 63.989 62.300 -0.068 0.000 1.024 330 V CB -0.584 31.186 31.823 -0.089 0.000 0.648 330 V HN 0.318 nan 8.190 nan 0.000 0.447 331 Y N 1.387 121.374 120.300 -0.522 0.000 2.114 331 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 331 Y C 2.536 178.349 175.900 -0.145 0.000 1.165 331 Y CA 2.271 60.103 58.100 -0.448 0.000 1.148 331 Y CB -0.241 37.845 38.460 -0.623 0.000 0.972 331 Y HN 0.373 nan 8.280 nan 0.000 0.504 332 E N -0.122 120.046 120.200 -0.054 0.000 2.110 332 E HA -0.241 4.109 4.350 0.000 0.000 0.193 332 E C 2.137 178.690 176.600 -0.079 0.000 0.988 332 E CA 1.298 57.660 56.400 -0.063 0.000 0.804 332 E CB -0.198 29.501 29.700 -0.002 0.000 0.745 332 E HN 0.366 nan 8.360 nan 0.000 0.458 333 K N 0.230 120.615 120.400 -0.025 0.000 2.281 333 K HA -0.165 4.155 4.320 0.000 0.000 0.203 333 K C 0.739 177.246 176.600 -0.155 0.000 1.046 333 K CA 1.161 57.417 56.287 -0.051 0.000 0.938 333 K CB 0.036 32.536 32.500 0.000 0.000 0.737 333 K HN 0.197 nan 8.250 nan 0.000 0.458 334 H N -0.992 117.952 119.070 -0.211 0.000 2.505 334 H HA 0.270 4.826 4.556 0.000 0.000 0.289 334 H C -0.467 174.697 175.328 -0.274 0.000 1.052 334 H CA -0.290 55.627 56.048 -0.219 0.000 1.156 334 H CB 0.724 30.352 29.762 -0.223 0.000 1.507 334 H HN -0.037 nan 8.280 nan 0.000 0.548 335 S N 0.000 115.590 115.700 -0.183 0.000 2.498 335 S HA 0.000 4.470 4.470 0.000 0.000 0.327 335 S CA 0.000 58.089 58.200 -0.186 0.000 1.107 335 S CB 0.000 63.049 63.200 -0.251 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517