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 1p0k_1_B DATA FIRST_RESID 22 DATA SEQUENCE ETGLDDITFV HVSLPDLALE QVDISTKIGE LSSSSPIFIN AMTGGGGKLT DATA SEQUENCE YEINKSLARA ASQAGIPLAV GSQMSALKDP SERLSYEIVR KENPNGLIFA DATA SEQUENCE NLGSEATAAQ AKEAVEMIGA NALQIHLNVI QEIVMXXXXR SFSGALKRIE DATA SEQUENCE QICSRVSVPV IVKEVGFGMS KASAGKLYEA GAAAVDIGGX XXXXXXXXXX DATA SEQUENCE XXXXRQISFF NSWGISTAAS LAEIRSEFPA STMIASGGLQ DALDVAKAIA DATA SEQUENCE LGASCTGMAG HFLKALTDSG EEGLLEEIQL ILEELKLIMT VLGARTIADL DATA SEQUENCE QKAPLVIKGE THHWLTERGV NTSSYSVR 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.555 176.600 -0.075 0.000 1.382 22 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 22 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 23 T N -1.725 112.782 114.554 -0.078 0.000 3.081 23 T HA 0.247 4.595 4.350 -0.002 0.000 0.255 23 T C 1.397 176.040 174.700 -0.094 0.000 1.113 23 T CA 0.778 62.825 62.100 -0.088 0.000 1.082 23 T CB 0.208 69.027 68.868 -0.082 0.000 0.939 23 T HN 0.966 nan 8.240 nan 0.000 0.506 24 G N 1.443 110.192 108.800 -0.084 0.000 2.205 24 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.261 24 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.261 24 G C 0.776 175.624 174.900 -0.086 0.000 0.980 24 G CA 0.393 45.443 45.100 -0.085 0.000 0.632 24 G HN 0.550 nan 8.290 nan 0.000 0.533 25 L N 0.360 121.531 121.223 -0.087 0.000 2.275 25 L HA 0.050 4.388 4.340 -0.002 0.000 0.215 25 L C 2.100 178.915 176.870 -0.091 0.000 1.119 25 L CA 1.223 56.005 54.840 -0.096 0.000 0.790 25 L CB -0.255 41.754 42.059 -0.083 0.000 0.919 25 L HN 0.062 nan 8.230 nan 0.000 0.443 26 D N -0.098 120.260 120.400 -0.070 0.000 2.350 26 D HA -0.125 4.514 4.640 -0.002 0.000 0.216 26 D C 1.244 177.508 176.300 -0.060 0.000 0.968 26 D CA 0.819 54.783 54.000 -0.058 0.000 0.894 26 D CB -0.028 40.746 40.800 -0.044 0.000 0.909 26 D HN 0.269 nan 8.370 nan 0.000 0.520 27 D N -0.243 120.117 120.400 -0.067 0.000 2.340 27 D HA 0.041 4.680 4.640 -0.002 0.000 0.220 27 D C 0.118 176.364 176.300 -0.089 0.000 1.039 27 D CA 0.024 53.990 54.000 -0.057 0.000 0.866 27 D CB 0.579 41.358 40.800 -0.035 0.000 0.913 27 D HN 0.158 nan 8.370 nan 0.000 0.523 28 I N 0.304 120.794 120.570 -0.133 0.000 2.377 28 I HA 0.192 4.361 4.170 -0.002 0.000 0.293 28 I C 0.012 175.999 176.117 -0.216 0.000 0.987 28 I CA -0.328 60.845 61.300 -0.211 0.000 1.185 28 I CB 2.034 39.855 38.000 -0.298 0.000 1.341 28 I HN -0.377 nan 8.210 nan 0.000 0.455 29 T N 6.641 121.076 114.554 -0.198 0.000 2.890 29 T HA 0.476 4.825 4.350 -0.002 0.000 0.295 29 T C -0.260 174.387 174.700 -0.088 0.000 0.993 29 T CA -0.397 61.635 62.100 -0.112 0.000 0.979 29 T CB 0.242 69.094 68.868 -0.027 0.000 0.967 29 T HN 0.051 nan 8.240 nan 0.000 0.441 30 F N 1.798 121.767 119.950 0.031 0.000 2.563 30 F HA 0.197 4.723 4.527 -0.002 0.000 0.363 30 F C 0.985 176.824 175.800 0.064 0.000 1.123 30 F CA -0.455 57.575 58.000 0.049 0.000 1.307 30 F CB 0.573 39.604 39.000 0.053 0.000 1.115 30 F HN 0.172 nan 8.300 nan 0.000 0.592 31 V N 3.369 123.453 119.914 0.284 0.000 2.455 31 V HA -0.024 4.095 4.120 -0.002 0.000 0.273 31 V C 0.129 176.340 176.094 0.195 0.000 1.045 31 V CA -0.440 61.974 62.300 0.190 0.000 0.976 31 V CB 0.147 32.052 31.823 0.136 0.000 0.993 31 V HN 0.576 nan 8.190 nan 0.000 0.475 32 H N 4.890 124.013 119.070 0.088 0.000 3.034 32 H HA 0.211 4.766 4.556 -0.001 0.000 0.324 32 H C -0.497 174.852 175.328 0.036 0.000 1.015 32 H CA 0.234 56.315 56.048 0.055 0.000 1.429 32 H CB 0.731 30.519 29.762 0.042 0.000 1.429 32 H HN 0.372 nan 8.280 nan 0.000 0.585 33 V N 5.607 125.236 119.914 -0.475 0.000 2.347 33 V HA 0.092 4.211 4.120 -0.002 0.000 0.280 33 V C 0.857 176.570 176.094 -0.635 0.000 1.021 33 V CA -0.088 61.981 62.300 -0.385 0.000 0.847 33 V CB 1.433 33.142 31.823 -0.190 0.000 0.990 33 V HN 0.970 nan 8.190 nan 0.000 0.444 34 S N 4.458 119.899 115.700 -0.432 0.000 2.446 34 S HA 0.203 4.671 4.470 -0.002 0.000 0.225 34 S C 0.794 175.320 174.600 -0.123 0.000 1.016 34 S CA 0.659 58.701 58.200 -0.263 0.000 0.943 34 S CB -0.027 63.121 63.200 -0.088 0.000 0.786 34 S HN 0.604 nan 8.310 nan 0.000 0.508 35 L N 2.531 123.690 121.223 -0.106 0.000 2.825 35 L HA 0.282 4.620 4.340 -0.002 0.000 0.236 35 L C -1.629 175.205 176.870 -0.061 0.000 1.301 35 L CA -1.145 53.659 54.840 -0.060 0.000 0.977 35 L CB 0.818 42.853 42.059 -0.040 0.000 1.300 35 L HN 0.039 nan 8.230 nan 0.000 0.486 36 P HA -0.175 nan 4.420 nan 0.000 0.219 36 P C 0.377 177.655 177.300 -0.037 0.000 1.146 36 P CA 0.879 63.944 63.100 -0.058 0.000 0.808 36 P CB 0.252 31.916 31.700 -0.060 0.000 0.779 37 D N -1.426 118.956 120.400 -0.029 0.000 2.751 37 D HA -0.147 4.492 4.640 -0.002 0.000 0.233 37 D C -0.770 175.520 176.300 -0.017 0.000 1.149 37 D CA 0.616 54.605 54.000 -0.020 0.000 0.682 37 D CB -1.437 39.351 40.800 -0.019 0.000 1.068 37 D HN 0.226 nan 8.370 nan 0.000 0.429 38 L N -0.583 120.630 121.223 -0.018 0.000 2.422 38 L HA 0.780 5.118 4.340 -0.002 0.000 0.264 38 L C -0.008 176.855 176.870 -0.012 0.000 0.984 38 L CA -0.890 53.941 54.840 -0.015 0.000 0.819 38 L CB 1.963 44.010 42.059 -0.019 0.000 1.330 38 L HN 0.077 nan 8.230 nan 0.000 0.410 39 A N 1.543 124.359 122.820 -0.008 0.000 2.312 39 A HA 0.427 4.745 4.320 -0.002 0.000 0.326 39 A C 0.483 178.064 177.584 -0.005 0.000 1.172 39 A CA -0.479 51.554 52.037 -0.005 0.000 0.821 39 A CB 1.187 20.185 19.000 -0.003 0.000 1.166 39 A HN 0.792 nan 8.150 nan 0.000 0.493 40 L N 1.435 122.656 121.223 -0.004 0.000 2.089 40 L HA -0.194 4.145 4.340 -0.002 0.000 0.213 40 L C 1.856 178.726 176.870 -0.000 0.000 1.079 40 L CA 2.455 57.293 54.840 -0.003 0.000 0.758 40 L CB -0.404 41.654 42.059 -0.000 0.000 0.891 40 L HN 0.836 nan 8.230 nan 0.000 0.433 41 E N -0.553 119.647 120.200 0.001 0.000 2.333 41 E HA -0.198 4.150 4.350 -0.002 0.000 0.198 41 E C 2.044 178.645 176.600 0.002 0.000 1.007 41 E CA 1.044 57.445 56.400 0.002 0.000 0.845 41 E CB -0.191 29.510 29.700 0.002 0.000 0.766 41 E HN 0.683 nan 8.360 nan 0.000 0.507 42 Q N -0.231 119.569 119.800 0.000 0.000 2.424 42 Q HA 0.103 4.442 4.340 -0.002 0.000 0.204 42 Q C -0.084 175.917 176.000 0.001 0.000 0.933 42 Q CA -0.018 55.785 55.803 0.000 0.000 0.929 42 Q CB 0.708 29.445 28.738 -0.002 0.000 1.037 42 Q HN 0.064 nan 8.270 nan 0.000 0.511 43 V N 2.691 122.606 119.914 0.001 0.000 2.529 43 V HA -0.008 4.111 4.120 -0.002 0.000 0.292 43 V C -0.196 175.903 176.094 0.008 0.000 1.028 43 V CA -0.001 62.300 62.300 0.002 0.000 1.074 43 V CB 0.600 32.423 31.823 -0.000 0.000 0.958 43 V HN 0.126 nan 8.190 nan 0.000 0.481 44 D N 4.705 125.111 120.400 0.011 0.000 2.381 44 D HA 0.344 4.983 4.640 -0.002 0.000 0.235 44 D C 0.578 176.893 176.300 0.024 0.000 1.068 44 D CA -0.606 53.404 54.000 0.017 0.000 0.832 44 D CB 1.204 42.014 40.800 0.016 0.000 1.101 44 D HN 0.514 nan 8.370 nan 0.000 0.515 45 I N 1.198 121.786 120.570 0.029 0.000 3.891 45 I HA 0.241 4.410 4.170 -0.002 0.000 0.331 45 I C 0.346 176.492 176.117 0.050 0.000 1.406 45 I CA -0.627 60.697 61.300 0.040 0.000 1.139 45 I CB -0.163 37.863 38.000 0.044 0.000 1.056 45 I HN 0.184 nan 8.210 nan 0.000 0.399 46 S N 0.527 116.253 115.700 0.043 0.000 2.579 46 S HA 0.471 4.940 4.470 -0.002 0.000 0.275 46 S C 0.175 174.807 174.600 0.054 0.000 1.345 46 S CA -0.103 58.126 58.200 0.047 0.000 1.031 46 S CB 1.671 64.893 63.200 0.037 0.000 0.892 46 S HN 0.443 nan 8.310 nan 0.000 0.529 47 T N 0.527 115.119 114.554 0.063 0.000 2.754 47 T HA 0.538 4.887 4.350 -0.002 0.000 0.296 47 T C -1.896 172.843 174.700 0.066 0.000 1.205 47 T CA -0.914 61.227 62.100 0.068 0.000 1.009 47 T CB 1.245 70.166 68.868 0.089 0.000 1.368 47 T HN 0.771 nan 8.240 nan 0.000 0.509 48 K N 1.388 121.826 120.400 0.063 0.000 2.422 48 K HA 0.619 4.937 4.320 -0.002 0.000 0.251 48 K C -1.109 175.525 176.600 0.056 0.000 0.933 48 K CA -0.765 55.554 56.287 0.054 0.000 0.798 48 K CB 2.103 34.626 32.500 0.037 0.000 1.238 48 K HN 0.457 nan 8.250 nan 0.000 0.428 49 I N 2.716 123.313 120.570 0.046 0.000 2.555 49 I HA 0.206 4.374 4.170 -0.002 0.000 0.275 49 I C 0.723 176.836 176.117 -0.007 0.000 1.082 49 I CA -0.108 61.205 61.300 0.021 0.000 1.167 49 I CB 0.868 38.873 38.000 0.008 0.000 1.312 49 I HN 1.021 nan 8.210 nan 0.000 0.493 50 G N 4.765 113.563 108.800 -0.003 0.000 2.536 50 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.280 50 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.280 50 G C 0.589 175.486 174.900 -0.004 0.000 1.152 50 G CA 0.245 45.337 45.100 -0.013 0.000 0.970 50 G HN 0.577 nan 8.290 nan 0.000 0.549 51 E N 0.428 120.624 120.200 -0.006 0.000 2.478 51 E HA 0.220 4.569 4.350 -0.002 0.000 0.194 51 E C 0.901 177.508 176.600 0.012 0.000 1.045 51 E CA -0.150 56.251 56.400 0.002 0.000 0.868 51 E CB 0.124 29.823 29.700 -0.001 0.000 0.885 51 E HN 0.393 nan 8.360 nan 0.000 0.505 52 L N 1.641 122.873 121.223 0.015 0.000 2.380 52 L HA 0.117 4.456 4.340 -0.002 0.000 0.273 52 L C 0.175 177.072 176.870 0.046 0.000 1.138 52 L CA -0.147 54.715 54.840 0.036 0.000 0.832 52 L CB 1.126 43.217 42.059 0.054 0.000 1.124 52 L HN -0.119 nan 8.230 nan 0.000 0.454 53 S N 1.718 117.446 115.700 0.047 0.000 2.437 53 S HA 0.440 4.909 4.470 -0.002 0.000 0.305 53 S C -0.301 174.332 174.600 0.056 0.000 1.109 53 S CA -0.488 57.740 58.200 0.046 0.000 1.099 53 S CB 1.668 64.888 63.200 0.034 0.000 1.004 53 S HN 0.619 nan 8.310 nan 0.000 0.475 54 S N 1.330 117.069 115.700 0.064 0.000 2.526 54 S HA 0.412 4.880 4.470 -0.002 0.000 0.293 54 S C 0.927 175.562 174.600 0.058 0.000 1.092 54 S CA -0.630 57.611 58.200 0.067 0.000 0.980 54 S CB 1.222 64.482 63.200 0.100 0.000 1.048 54 S HN 0.696 nan 8.310 nan 0.000 0.483 55 S N 2.384 118.112 115.700 0.046 0.000 2.562 55 S HA 0.182 4.651 4.470 -0.002 0.000 0.221 55 S C 0.668 175.299 174.600 0.051 0.000 0.975 55 S CA 0.127 58.351 58.200 0.041 0.000 0.918 55 S CB -0.104 63.111 63.200 0.026 0.000 0.772 55 S HN 0.613 nan 8.310 nan 0.000 0.531 56 S N 1.724 117.465 115.700 0.069 0.000 2.526 56 S HA 0.597 5.065 4.470 -0.002 0.000 0.293 56 S C -2.661 172.015 174.600 0.126 0.000 1.092 56 S CA -1.553 56.700 58.200 0.088 0.000 0.980 56 S CB 2.071 65.322 63.200 0.086 0.000 1.048 56 S HN 0.083 nan 8.310 nan 0.000 0.483 57 P HA 0.368 nan 4.420 nan 0.000 0.262 57 P C -0.467 176.945 177.300 0.187 0.000 1.304 57 P CA 0.090 63.282 63.100 0.154 0.000 0.859 57 P CB -0.070 31.700 31.700 0.116 0.000 1.310 58 I N 0.755 121.442 120.570 0.193 0.000 2.545 58 I HA 0.409 4.577 4.170 -0.002 0.000 0.292 58 I C -0.262 176.015 176.117 0.266 0.000 1.040 58 I CA -1.359 60.053 61.300 0.188 0.000 1.068 58 I CB 1.824 39.929 38.000 0.176 0.000 1.251 58 I HN -0.197 nan 8.210 nan 0.000 0.424 59 F N 4.891 124.937 119.950 0.160 0.000 2.611 59 F HA 0.768 5.295 4.527 -0.001 0.000 0.324 59 F C -1.047 174.858 175.800 0.175 0.000 1.061 59 F CA -1.228 56.831 58.000 0.099 0.000 0.954 59 F CB 0.898 39.918 39.000 0.033 0.000 1.301 59 F HN 0.090 nan 8.300 nan 0.000 0.482 60 I N 1.919 122.656 120.570 0.278 0.000 2.342 60 I HA 0.242 4.410 4.170 -0.002 0.000 0.291 60 I C -0.775 175.512 176.117 0.283 0.000 1.010 60 I CA -0.370 61.061 61.300 0.218 0.000 1.308 60 I CB 1.128 39.148 38.000 0.033 0.000 1.400 60 I HN 0.630 nan 8.210 nan 0.000 0.488 61 N N 5.104 123.926 118.700 0.203 0.000 2.485 61 N HA 0.464 5.203 4.740 -0.002 0.000 0.243 61 N C -0.319 175.291 175.510 0.167 0.000 0.987 61 N CA -0.296 52.895 53.050 0.234 0.000 0.940 61 N CB 1.207 39.791 38.487 0.161 0.000 1.122 61 N HN 0.738 nan 8.380 nan 0.000 0.509 62 A N 2.914 125.825 122.820 0.152 0.000 2.332 62 A HA 0.476 4.795 4.320 -0.002 0.000 0.258 62 A C 0.182 177.832 177.584 0.109 0.000 1.087 62 A CA -0.216 51.880 52.037 0.098 0.000 0.802 62 A CB 0.455 19.490 19.000 0.058 0.000 1.042 62 A HN 0.584 nan 8.150 nan 0.000 0.489 63 M N 0.297 119.944 119.600 0.079 0.000 2.528 63 M HA 0.230 4.709 4.480 -0.002 0.000 0.318 63 M C 1.153 177.504 176.300 0.084 0.000 1.195 63 M CA -0.485 54.864 55.300 0.083 0.000 1.000 63 M CB 1.470 34.107 32.600 0.062 0.000 1.615 63 M HN 0.817 nan 8.290 nan 0.000 0.469 64 T N 0.568 115.181 114.554 0.099 0.000 2.833 64 T HA 0.038 4.387 4.350 -0.002 0.000 0.269 64 T C 1.019 175.772 174.700 0.089 0.000 1.054 64 T CA 1.115 63.291 62.100 0.125 0.000 1.135 64 T CB -0.425 68.506 68.868 0.105 0.000 0.869 64 T HN 1.008 nan 8.240 nan 0.000 0.466 65 G N 0.217 109.052 108.800 0.059 0.000 2.750 65 G HA2 0.015 3.973 3.960 -0.002 0.000 0.228 65 G HA3 0.015 3.973 3.960 -0.002 0.000 0.228 65 G C 0.581 175.507 174.900 0.044 0.000 1.367 65 G CA -0.348 44.776 45.100 0.040 0.000 0.871 65 G HN 0.687 nan 8.290 nan 0.000 0.560 66 G N -0.241 108.579 108.800 0.034 0.000 3.284 66 G HA2 0.650 4.608 3.960 -0.002 0.000 0.236 66 G HA3 0.650 4.608 3.960 -0.002 0.000 0.236 66 G C 1.443 176.366 174.900 0.038 0.000 1.158 66 G CA 1.530 46.651 45.100 0.034 0.000 0.774 66 G HN 2.614 nan 8.290 nan 0.000 0.545 67 G N -0.800 108.028 108.800 0.046 0.000 2.750 67 G HA2 0.390 4.349 3.960 -0.002 0.000 0.228 67 G HA3 0.390 4.349 3.960 -0.002 0.000 0.228 67 G C 0.729 175.654 174.900 0.041 0.000 1.367 67 G CA 0.185 45.317 45.100 0.053 0.000 0.871 67 G HN 2.192 nan 8.290 nan 0.000 0.560 68 G N -1.529 107.296 108.800 0.042 0.000 2.796 68 G HA2 0.076 4.035 3.960 -0.002 0.000 0.226 68 G HA3 0.076 4.035 3.960 -0.002 0.000 0.226 68 G C 0.809 175.732 174.900 0.038 0.000 1.381 68 G CA 0.705 45.821 45.100 0.027 0.000 0.867 68 G HN 1.402 nan 8.290 nan 0.000 0.552 69 K N -0.654 119.751 120.400 0.009 0.000 2.211 69 K HA -0.079 4.240 4.320 -0.002 0.000 0.204 69 K C 2.611 179.261 176.600 0.084 0.000 1.047 69 K CA 1.812 58.106 56.287 0.012 0.000 0.935 69 K CB -0.366 32.108 32.500 -0.043 0.000 0.728 69 K HN 0.482 nan 8.250 nan 0.000 0.452 70 L N 0.962 122.216 121.223 0.052 0.000 2.027 70 L HA -0.118 4.221 4.340 -0.002 0.000 0.206 70 L C 1.964 178.862 176.870 0.046 0.000 1.074 70 L CA 1.953 56.821 54.840 0.046 0.000 0.745 70 L CB -1.033 41.041 42.059 0.026 0.000 0.898 70 L HN 0.049 nan 8.230 nan 0.000 0.433 71 T N -1.329 113.248 114.554 0.038 0.000 2.788 71 T HA -0.242 4.107 4.350 -0.002 0.000 0.268 71 T C 1.646 176.334 174.700 -0.021 0.000 1.044 71 T CA 1.747 63.846 62.100 -0.002 0.000 1.139 71 T CB -0.526 68.338 68.868 -0.007 0.000 0.867 71 T HN 0.516 nan 8.240 nan 0.000 0.454 72 Y N 2.207 122.454 120.300 -0.090 0.000 2.097 72 Y HA -0.193 4.356 4.550 -0.002 0.000 0.282 72 Y C 2.445 178.295 175.900 -0.083 0.000 1.152 72 Y CA 1.563 59.604 58.100 -0.097 0.000 1.136 72 Y CB -0.086 38.337 38.460 -0.062 0.000 0.975 72 Y HN 0.079 nan 8.280 nan 0.000 0.498 73 E N 0.349 120.622 120.200 0.121 0.000 2.106 73 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 73 E C 2.369 178.923 176.600 -0.076 0.000 0.984 73 E CA 1.381 57.793 56.400 0.020 0.000 0.806 73 E CB -0.307 29.445 29.700 0.087 0.000 0.750 73 E HN 0.627 nan 8.360 nan 0.000 0.458 74 I N 1.635 122.167 120.570 -0.063 0.000 2.179 74 I HA -0.272 3.897 4.170 -0.002 0.000 0.242 74 I C 1.926 177.968 176.117 -0.125 0.000 1.088 74 I CA 0.877 62.133 61.300 -0.074 0.000 1.357 74 I CB -0.269 37.702 38.000 -0.049 0.000 1.051 74 I HN 0.027 nan 8.210 nan 0.000 0.409 75 N N 0.974 119.565 118.700 -0.183 0.000 2.120 75 N HA -0.218 4.520 4.740 -0.002 0.000 0.188 75 N C 1.737 177.100 175.510 -0.246 0.000 1.024 75 N CA 1.202 54.112 53.050 -0.232 0.000 0.852 75 N CB -0.315 37.968 38.487 -0.340 0.000 1.003 75 N HN 0.323 nan 8.380 nan 0.000 0.424 76 K N 0.542 120.752 120.400 -0.315 0.000 2.026 76 K HA -0.003 4.315 4.320 -0.002 0.000 0.208 76 K C 1.939 178.435 176.600 -0.174 0.000 1.048 76 K CA 1.302 57.417 56.287 -0.286 0.000 0.929 76 K CB -0.004 32.286 32.500 -0.349 0.000 0.713 76 K HN -0.007 nan 8.250 nan 0.000 0.439 77 S N 1.188 116.804 115.700 -0.140 0.000 2.368 77 S HA -0.081 4.387 4.470 -0.002 0.000 0.225 77 S C 1.852 176.383 174.600 -0.115 0.000 1.030 77 S CA 1.153 59.289 58.200 -0.105 0.000 0.999 77 S CB -0.210 62.941 63.200 -0.081 0.000 0.844 77 S HN 0.256 nan 8.310 nan 0.000 0.459 78 L N 1.062 122.212 121.223 -0.121 0.000 2.046 78 L HA -0.132 4.206 4.340 -0.002 0.000 0.208 78 L C 2.781 179.573 176.870 -0.131 0.000 1.077 78 L CA 1.205 55.969 54.840 -0.126 0.000 0.747 78 L CB -0.698 41.298 42.059 -0.104 0.000 0.896 78 L HN 0.320 nan 8.230 nan 0.000 0.432 79 A N -0.301 122.441 122.820 -0.129 0.000 1.902 79 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 79 A C 2.435 179.954 177.584 -0.108 0.000 1.181 79 A CA 1.182 53.148 52.037 -0.118 0.000 0.623 79 A CB -0.409 18.517 19.000 -0.124 0.000 0.818 79 A HN 0.241 nan 8.150 nan 0.000 0.443 80 R N -0.548 119.888 120.500 -0.106 0.000 2.070 80 R HA -0.134 4.205 4.340 -0.002 0.000 0.233 80 R C 2.530 178.773 176.300 -0.095 0.000 1.137 80 R CA 1.468 57.514 56.100 -0.090 0.000 0.945 80 R CB -0.792 29.459 30.300 -0.082 0.000 0.845 80 R HN 0.523 nan 8.270 nan 0.000 0.430 81 A N 1.081 123.833 122.820 -0.114 0.000 1.877 81 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 81 A C 2.395 179.893 177.584 -0.143 0.000 1.186 81 A CA 1.917 53.874 52.037 -0.134 0.000 0.620 81 A CB -0.642 18.253 19.000 -0.175 0.000 0.822 81 A HN 0.410 nan 8.150 nan 0.000 0.443 82 A N -0.869 121.862 122.820 -0.149 0.000 1.908 82 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 82 A C 2.493 180.017 177.584 -0.100 0.000 1.181 82 A CA 2.267 54.223 52.037 -0.136 0.000 0.627 82 A CB -0.975 17.947 19.000 -0.130 0.000 0.818 82 A HN 0.581 nan 8.150 nan 0.000 0.445 83 S N -0.850 114.797 115.700 -0.088 0.000 2.368 83 S HA -0.221 4.248 4.470 -0.002 0.000 0.225 83 S C 2.163 176.729 174.600 -0.057 0.000 1.030 83 S CA 1.758 59.918 58.200 -0.067 0.000 0.999 83 S CB -0.331 62.832 63.200 -0.060 0.000 0.844 83 S HN 0.697 nan 8.310 nan 0.000 0.459 84 Q N 0.207 119.969 119.800 -0.062 0.000 2.083 84 Q HA 0.122 4.461 4.340 -0.002 0.000 0.198 84 Q C 2.421 178.391 176.000 -0.050 0.000 0.969 84 Q CA 1.345 57.117 55.803 -0.052 0.000 0.838 84 Q CB -0.320 28.385 28.738 -0.054 0.000 0.900 84 Q HN 0.656 nan 8.270 nan 0.000 0.436 85 A N 0.262 123.042 122.820 -0.067 0.000 2.119 85 A HA 0.180 4.499 4.320 -0.002 0.000 0.217 85 A C 1.552 179.111 177.584 -0.042 0.000 1.153 85 A CA 0.889 52.890 52.037 -0.060 0.000 0.692 85 A CB -0.545 18.398 19.000 -0.094 0.000 0.799 85 A HN 0.485 nan 8.150 nan 0.000 0.458 86 G N -0.342 108.432 108.800 -0.044 0.000 2.176 86 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.252 86 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.252 86 G C 0.157 175.043 174.900 -0.023 0.000 1.024 86 G CA 0.468 45.551 45.100 -0.029 0.000 0.755 86 G HN 1.423 nan 8.290 nan 0.000 0.507 87 I N -2.858 117.688 120.570 -0.040 0.000 2.750 87 I HA 0.837 5.006 4.170 -0.002 0.000 0.308 87 I C -2.364 173.722 176.117 -0.052 0.000 1.016 87 I CA -3.321 57.969 61.300 -0.017 0.000 1.098 87 I CB 1.897 39.895 38.000 -0.002 0.000 1.279 87 I HN -0.134 nan 8.210 nan 0.000 0.454 88 P HA 0.288 nan 4.420 nan 0.000 0.272 88 P C -1.187 175.991 177.300 -0.204 0.000 1.230 88 P CA -0.285 62.674 63.100 -0.236 0.000 0.788 88 P CB 0.686 32.150 31.700 -0.393 0.000 0.949 89 L N 1.308 122.313 121.223 -0.363 0.000 2.409 89 L HA 0.725 5.064 4.340 -0.002 0.000 0.272 89 L C -1.190 175.525 176.870 -0.258 0.000 0.980 89 L CA -0.801 53.927 54.840 -0.187 0.000 0.826 89 L CB 1.283 43.264 42.059 -0.131 0.000 1.268 89 L HN 0.388 nan 8.230 nan 0.000 0.407 90 A N 5.256 128.074 122.820 -0.003 0.000 2.271 90 A HA 0.685 5.003 4.320 -0.002 0.000 0.317 90 A C -0.182 177.506 177.584 0.173 0.000 1.245 90 A CA -0.264 51.849 52.037 0.126 0.000 0.857 90 A CB 0.747 19.979 19.000 0.386 0.000 1.175 90 A HN 1.072 nan 8.150 nan 0.000 0.512 91 V N 1.527 121.541 119.914 0.167 0.000 3.264 91 V HA 0.796 4.914 4.120 -0.002 0.000 0.304 91 V C 0.941 177.173 176.094 0.230 0.000 1.086 91 V CA -0.057 62.365 62.300 0.204 0.000 1.090 91 V CB 0.277 32.290 31.823 0.317 0.000 1.112 91 V HN 1.077 nan 8.190 nan 0.000 0.472 92 G N 0.322 109.290 108.800 0.279 0.000 2.621 92 G HA2 0.355 4.314 3.960 -0.002 0.000 0.271 92 G HA3 0.355 4.314 3.960 -0.002 0.000 0.271 92 G C 0.170 175.156 174.900 0.143 0.000 1.236 92 G CA 0.079 45.307 45.100 0.214 0.000 0.958 92 G HN 1.294 nan 8.290 nan 0.000 0.512 93 S N -1.204 114.510 115.700 0.024 0.000 2.544 93 S HA -0.005 4.464 4.470 -0.002 0.000 0.290 93 S C 1.089 175.579 174.600 -0.184 0.000 1.276 93 S CA 0.149 58.288 58.200 -0.102 0.000 1.075 93 S CB 0.405 63.547 63.200 -0.097 0.000 0.849 93 S HN 0.543 nan 8.310 nan 0.000 0.494 94 Q N 3.734 123.345 119.800 -0.316 0.000 2.280 94 Q HA 0.101 4.440 4.340 -0.002 0.000 0.201 94 Q C 1.400 177.227 176.000 -0.289 0.000 0.890 94 Q CA -0.200 55.283 55.803 -0.533 0.000 0.947 94 Q CB 0.041 28.468 28.738 -0.518 0.000 1.081 94 Q HN 0.792 nan 8.270 nan 0.000 0.502 95 M N 0.705 120.200 119.600 -0.174 0.000 2.073 95 M HA -0.229 4.250 4.480 -0.002 0.000 0.258 95 M C 2.084 178.336 176.300 -0.081 0.000 1.070 95 M CA 2.245 57.481 55.300 -0.106 0.000 1.103 95 M CB -0.246 32.310 32.600 -0.072 0.000 1.321 95 M HN 0.220 nan 8.290 nan 0.000 0.405 96 S N -0.405 115.257 115.700 -0.062 0.000 2.406 96 S HA 0.036 4.505 4.470 -0.002 0.000 0.228 96 S C 2.110 176.695 174.600 -0.024 0.000 1.020 96 S CA 0.867 59.052 58.200 -0.025 0.000 0.965 96 S CB -1.154 62.052 63.200 0.009 0.000 0.798 96 S HN 0.538 nan 8.310 nan 0.000 0.488 97 A N 1.485 124.269 122.820 -0.061 0.000 2.070 97 A HA 0.109 4.428 4.320 -0.002 0.000 0.220 97 A C 2.063 179.620 177.584 -0.045 0.000 1.159 97 A CA 0.972 52.988 52.037 -0.035 0.000 0.656 97 A CB -0.698 18.220 19.000 -0.137 0.000 0.800 97 A HN 0.425 nan 8.150 nan 0.000 0.453 98 L N -0.024 121.155 121.223 -0.073 0.000 2.083 98 L HA -0.132 4.207 4.340 -0.002 0.000 0.209 98 L C 2.258 179.114 176.870 -0.023 0.000 1.083 98 L CA 2.069 56.879 54.840 -0.051 0.000 0.752 98 L CB -0.313 41.711 42.059 -0.058 0.000 0.899 98 L HN 0.504 nan 8.230 nan 0.000 0.433 99 K N -1.828 118.562 120.400 -0.016 0.000 2.355 99 K HA 0.165 4.483 4.320 -0.002 0.000 0.198 99 K C 0.025 176.628 176.600 0.005 0.000 1.039 99 K CA -0.001 56.282 56.287 -0.005 0.000 1.075 99 K CB 0.512 33.008 32.500 -0.007 0.000 0.870 99 K HN 0.100 nan 8.250 nan 0.000 0.540 100 D N 2.496 122.904 120.400 0.013 0.000 2.454 100 D HA 0.219 4.858 4.640 -0.002 0.000 0.225 100 D C -2.012 174.311 176.300 0.038 0.000 1.081 100 D CA -2.189 51.826 54.000 0.026 0.000 0.864 100 D CB 2.026 42.847 40.800 0.035 0.000 1.040 100 D HN -0.217 nan 8.370 nan 0.000 0.517 101 P HA -0.166 nan 4.420 nan 0.000 0.216 101 P C 1.467 178.795 177.300 0.047 0.000 1.154 101 P CA 0.906 64.026 63.100 0.034 0.000 0.865 101 P CB 0.400 32.113 31.700 0.021 0.000 0.789 102 S N -0.937 114.787 115.700 0.040 0.000 2.355 102 S HA -0.212 4.257 4.470 -0.002 0.000 0.222 102 S C 2.047 176.694 174.600 0.080 0.000 1.031 102 S CA 1.396 59.620 58.200 0.039 0.000 0.993 102 S CB -0.741 62.472 63.200 0.021 0.000 0.859 102 S HN 0.157 nan 8.310 nan 0.000 0.453 103 E N 0.696 120.957 120.200 0.101 0.000 2.110 103 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 103 E C 2.328 179.081 176.600 0.256 0.000 0.988 103 E CA 0.805 57.306 56.400 0.169 0.000 0.804 103 E CB -0.182 29.619 29.700 0.169 0.000 0.745 103 E HN 0.476 nan 8.360 nan 0.000 0.458 104 R N 0.523 121.137 120.500 0.189 0.000 2.117 104 R HA -0.177 4.162 4.340 -0.002 0.000 0.243 104 R C 2.288 178.721 176.300 0.221 0.000 1.143 104 R CA 1.415 57.636 56.100 0.203 0.000 0.968 104 R CB -0.315 30.047 30.300 0.104 0.000 0.863 104 R HN 0.260 nan 8.270 nan 0.000 0.444 105 L N 0.243 121.573 121.223 0.177 0.000 2.131 105 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 105 L C 2.261 179.289 176.870 0.262 0.000 1.092 105 L CA 1.168 56.129 54.840 0.201 0.000 0.759 105 L CB -0.265 41.891 42.059 0.161 0.000 0.903 105 L HN 0.174 nan 8.230 nan 0.000 0.435 106 S N -1.500 114.332 115.700 0.219 0.000 2.515 106 S HA -0.088 4.381 4.470 -0.002 0.000 0.231 106 S C 1.513 175.902 174.600 -0.352 0.000 0.987 106 S CA 0.880 59.077 58.200 -0.005 0.000 0.936 106 S CB -0.127 63.036 63.200 -0.061 0.000 0.766 106 S HN 0.399 nan 8.310 nan 0.000 0.528 107 Y N 1.156 121.470 120.300 0.024 0.000 2.464 107 Y HA 0.203 4.752 4.550 -0.002 0.000 0.288 107 Y C 2.242 178.135 175.900 -0.012 0.000 1.133 107 Y CA 0.060 58.157 58.100 -0.004 0.000 1.223 107 Y CB -0.209 38.256 38.460 0.009 0.000 1.187 107 Y HN 0.181 nan 8.280 nan 0.000 0.539 108 E N 0.256 120.544 120.200 0.146 0.000 2.160 108 E HA -0.225 4.124 4.350 -0.002 0.000 0.195 108 E C 1.849 178.462 176.600 0.022 0.000 0.991 108 E CA 1.381 57.831 56.400 0.084 0.000 0.810 108 E CB -0.263 29.491 29.700 0.091 0.000 0.742 108 E HN 0.346 nan 8.360 nan 0.000 0.466 109 I N 0.577 121.129 120.570 -0.030 0.000 2.454 109 I HA -0.214 3.954 4.170 -0.002 0.000 0.254 109 I C 1.963 177.997 176.117 -0.138 0.000 1.156 109 I CA 0.936 62.162 61.300 -0.124 0.000 1.433 109 I CB 0.008 37.766 38.000 -0.403 0.000 1.082 109 I HN -0.107 nan 8.210 nan 0.000 0.432 110 V N 0.767 120.606 119.914 -0.124 0.000 2.343 110 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 110 V C 2.690 178.747 176.094 -0.062 0.000 1.051 110 V CA 2.129 64.367 62.300 -0.103 0.000 1.036 110 V CB -0.862 30.915 31.823 -0.076 0.000 0.654 110 V HN 0.414 nan 8.190 nan 0.000 0.451 111 R N 0.594 121.077 120.500 -0.028 0.000 2.119 111 R HA -0.041 4.297 4.340 -0.002 0.000 0.222 111 R C 2.118 178.406 176.300 -0.020 0.000 1.088 111 R CA 1.405 57.495 56.100 -0.017 0.000 0.984 111 R CB -0.413 29.890 30.300 0.005 0.000 0.884 111 R HN 0.464 nan 8.270 nan 0.000 0.447 112 K N -0.237 120.150 120.400 -0.021 0.000 2.057 112 K HA -0.136 4.182 4.320 -0.002 0.000 0.207 112 K C 1.771 178.354 176.600 -0.029 0.000 1.049 112 K CA 1.610 57.888 56.287 -0.016 0.000 0.931 112 K CB -0.044 32.453 32.500 -0.005 0.000 0.714 112 K HN 0.065 nan 8.250 nan 0.000 0.440 113 E N 0.788 120.958 120.200 -0.051 0.000 2.299 113 E HA -0.032 4.317 4.350 -0.002 0.000 0.193 113 E C -0.021 176.546 176.600 -0.055 0.000 0.998 113 E CA 0.550 56.915 56.400 -0.059 0.000 0.851 113 E CB 0.210 29.856 29.700 -0.090 0.000 0.795 113 E HN 0.200 nan 8.360 nan 0.000 0.492 114 N N -0.260 118.408 118.700 -0.052 0.000 2.752 114 N HA 0.135 4.873 4.740 -0.002 0.000 0.260 114 N C -2.179 173.309 175.510 -0.036 0.000 1.562 114 N CA -1.276 51.744 53.050 -0.050 0.000 0.788 114 N CB 0.939 39.386 38.487 -0.066 0.000 1.192 114 N HN -0.074 nan 8.380 nan 0.000 0.503 115 P HA -0.067 nan 4.420 nan 0.000 0.221 115 P C 0.011 177.303 177.300 -0.014 0.000 1.150 115 P CA 1.234 64.325 63.100 -0.016 0.000 0.800 115 P CB 0.261 31.954 31.700 -0.012 0.000 0.787 116 N N -0.947 117.742 118.700 -0.018 0.000 2.220 116 N HA 0.144 4.883 4.740 -0.002 0.000 0.195 116 N C 1.094 176.593 175.510 -0.018 0.000 1.123 116 N CA -0.265 52.776 53.050 -0.014 0.000 0.874 116 N CB 0.388 38.867 38.487 -0.012 0.000 0.995 116 N HN 0.085 nan 8.380 nan 0.000 0.498 117 G N 0.508 109.290 108.800 -0.031 0.000 2.528 117 G HA2 0.498 4.457 3.960 -0.002 0.000 0.289 117 G HA3 0.498 4.457 3.960 -0.002 0.000 0.289 117 G C -0.339 174.531 174.900 -0.051 0.000 1.192 117 G CA -0.590 44.484 45.100 -0.044 0.000 0.921 117 G HN 0.036 nan 8.290 nan 0.000 0.512 118 L N 0.446 121.627 121.223 -0.071 0.000 2.360 118 L HA 0.364 4.703 4.340 -0.002 0.000 0.276 118 L C -0.078 176.649 176.870 -0.239 0.000 1.121 118 L CA 0.133 54.922 54.840 -0.084 0.000 0.845 118 L CB 0.562 42.590 42.059 -0.051 0.000 1.143 118 L HN 0.221 nan 8.230 nan 0.000 0.452 119 I N 3.178 123.660 120.570 -0.147 0.000 2.533 119 I HA 0.360 4.529 4.170 -0.002 0.000 0.290 119 I C -0.961 175.182 176.117 0.043 0.000 1.056 119 I CA -0.536 60.656 61.300 -0.180 0.000 1.057 119 I CB 2.043 40.010 38.000 -0.056 0.000 1.240 119 I HN 0.261 nan 8.210 nan 0.000 0.423 120 F N 3.959 123.887 119.950 -0.036 0.000 2.436 120 F HA 0.676 5.201 4.527 -0.002 0.000 0.340 120 F C 0.773 176.576 175.800 0.005 0.000 1.113 120 F CA -1.278 56.698 58.000 -0.041 0.000 1.022 120 F CB 1.243 40.184 39.000 -0.099 0.000 1.128 120 F HN 0.419 nan 8.300 nan 0.000 0.466 121 A N 2.410 125.344 122.820 0.190 0.000 2.280 121 A HA 0.558 4.877 4.320 -0.002 0.000 0.268 121 A C -0.233 177.402 177.584 0.085 0.000 1.111 121 A CA -0.279 51.817 52.037 0.099 0.000 0.814 121 A CB 0.360 19.387 19.000 0.044 0.000 1.093 121 A HN 0.730 nan 8.150 nan 0.000 0.498 122 N N -0.443 118.262 118.700 0.009 0.000 2.503 122 N HA 0.531 5.270 4.740 -0.002 0.000 0.287 122 N C -1.704 173.726 175.510 -0.133 0.000 1.096 122 N CA -0.256 52.768 53.050 -0.042 0.000 0.936 122 N CB 0.706 39.175 38.487 -0.030 0.000 1.570 122 N HN 0.569 nan 8.380 nan 0.000 0.504 123 L N 0.798 121.945 121.223 -0.128 0.000 2.403 123 L HA 0.763 5.102 4.340 -0.002 0.000 0.253 123 L C 1.001 177.808 176.870 -0.104 0.000 1.045 123 L CA -1.265 53.501 54.840 -0.123 0.000 0.845 123 L CB 2.026 44.042 42.059 -0.072 0.000 1.447 123 L HN 0.544 nan 8.230 nan 0.000 0.411 124 G N -0.728 108.031 108.800 -0.068 0.000 2.528 124 G HA2 0.318 4.277 3.960 -0.002 0.000 0.289 124 G HA3 0.318 4.277 3.960 -0.002 0.000 0.289 124 G C 0.827 175.742 174.900 0.025 0.000 1.192 124 G CA 0.221 45.319 45.100 -0.004 0.000 0.921 124 G HN 0.728 nan 8.290 nan 0.000 0.512 125 S N -0.674 115.058 115.700 0.055 0.000 2.547 125 S HA -0.107 4.362 4.470 -0.002 0.000 0.235 125 S C 1.602 176.225 174.600 0.038 0.000 0.980 125 S CA 1.345 59.574 58.200 0.049 0.000 0.941 125 S CB -0.067 63.171 63.200 0.064 0.000 0.763 125 S HN 0.748 nan 8.310 nan 0.000 0.532 126 E N 1.979 122.197 120.200 0.031 0.000 2.435 126 E HA 0.227 4.576 4.350 -0.002 0.000 0.195 126 E C 0.767 177.369 176.600 0.004 0.000 1.029 126 E CA 0.448 56.859 56.400 0.018 0.000 0.865 126 E CB -0.584 29.122 29.700 0.011 0.000 0.833 126 E HN 0.579 nan 8.360 nan 0.000 0.510 127 A N 1.989 124.809 122.820 -0.001 0.000 2.483 127 A HA 0.251 4.569 4.320 -0.002 0.000 0.238 127 A C 0.699 178.279 177.584 -0.006 0.000 1.070 127 A CA 0.430 52.461 52.037 -0.010 0.000 0.770 127 A CB 0.013 19.003 19.000 -0.017 0.000 1.008 127 A HN 0.404 nan 8.150 nan 0.000 0.497 128 T N -1.391 113.157 114.554 -0.010 0.000 2.897 128 T HA 0.586 4.934 4.350 -0.002 0.000 0.278 128 T C 1.265 175.960 174.700 -0.008 0.000 0.981 128 T CA -0.078 62.017 62.100 -0.007 0.000 0.973 128 T CB 1.294 70.157 68.868 -0.008 0.000 1.092 128 T HN 1.242 nan 8.240 nan 0.000 0.543 129 A N 0.522 123.338 122.820 -0.006 0.000 1.933 129 A HA 0.209 4.528 4.320 -0.002 0.000 0.218 129 A C 2.582 180.161 177.584 -0.008 0.000 1.175 129 A CA 1.775 53.808 52.037 -0.007 0.000 0.628 129 A CB -1.543 17.454 19.000 -0.004 0.000 0.814 129 A HN 1.209 nan 8.150 nan 0.000 0.444 130 A N -0.674 122.141 122.820 -0.008 0.000 1.902 130 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 130 A C 2.122 179.698 177.584 -0.013 0.000 1.181 130 A CA 1.633 53.665 52.037 -0.009 0.000 0.623 130 A CB -0.567 18.428 19.000 -0.008 0.000 0.818 130 A HN 0.638 nan 8.150 nan 0.000 0.443 131 Q N -0.665 119.125 119.800 -0.016 0.000 2.124 131 Q HA -0.091 4.248 4.340 -0.002 0.000 0.202 131 Q C 2.422 178.406 176.000 -0.027 0.000 0.977 131 Q CA 1.276 57.065 55.803 -0.024 0.000 0.850 131 Q CB -0.384 28.338 28.738 -0.027 0.000 0.901 131 Q HN 0.691 nan 8.270 nan 0.000 0.429 132 A N 1.637 124.444 122.820 -0.021 0.000 1.877 132 A HA -0.227 4.092 4.320 -0.002 0.000 0.216 132 A C 1.918 179.492 177.584 -0.016 0.000 1.186 132 A CA 1.570 53.595 52.037 -0.020 0.000 0.620 132 A CB -0.313 18.678 19.000 -0.014 0.000 0.822 132 A HN 0.188 nan 8.150 nan 0.000 0.443 133 K N -0.626 119.766 120.400 -0.012 0.000 2.097 133 K HA -0.173 4.146 4.320 -0.002 0.000 0.206 133 K C 2.104 178.699 176.600 -0.009 0.000 1.049 133 K CA 1.496 57.778 56.287 -0.008 0.000 0.933 133 K CB -0.137 32.360 32.500 -0.006 0.000 0.717 133 K HN 0.689 nan 8.250 nan 0.000 0.442 134 E N 0.684 120.875 120.200 -0.014 0.000 2.106 134 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 134 E C 1.942 178.528 176.600 -0.022 0.000 0.984 134 E CA 0.904 57.295 56.400 -0.015 0.000 0.806 134 E CB 0.013 29.702 29.700 -0.019 0.000 0.750 134 E HN 0.328 nan 8.360 nan 0.000 0.458 135 A N 0.347 123.147 122.820 -0.035 0.000 1.902 135 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 135 A C 2.375 179.947 177.584 -0.020 0.000 1.181 135 A CA 1.280 53.287 52.037 -0.050 0.000 0.623 135 A CB -0.606 18.354 19.000 -0.066 0.000 0.818 135 A HN 0.213 nan 8.150 nan 0.000 0.443 136 V N 0.214 120.124 119.914 -0.007 0.000 2.295 136 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 136 V C 2.414 178.517 176.094 0.015 0.000 1.049 136 V CA 2.331 64.638 62.300 0.010 0.000 1.024 136 V CB -0.833 30.995 31.823 0.009 0.000 0.648 136 V HN 0.649 nan 8.190 nan 0.000 0.447 137 E N -0.537 119.668 120.200 0.008 0.000 2.153 137 E HA -0.263 4.085 4.350 -0.002 0.000 0.194 137 E C 2.145 178.756 176.600 0.018 0.000 0.988 137 E CA 1.418 57.826 56.400 0.012 0.000 0.811 137 E CB -0.242 29.463 29.700 0.008 0.000 0.746 137 E HN 0.554 nan 8.360 nan 0.000 0.466 138 M N 1.017 120.627 119.600 0.016 0.000 2.144 138 M HA -0.163 4.316 4.480 -0.002 0.000 0.260 138 M C 1.825 178.155 176.300 0.051 0.000 1.067 138 M CA 1.638 56.956 55.300 0.031 0.000 1.095 138 M CB 0.021 32.632 32.600 0.017 0.000 1.365 138 M HN 0.173 nan 8.290 nan 0.000 0.406 139 I N -4.450 116.150 120.570 0.049 0.000 3.947 139 I HA 0.424 4.593 4.170 -0.002 0.000 0.327 139 I C 0.769 176.909 176.117 0.040 0.000 1.519 139 I CA 0.131 61.464 61.300 0.056 0.000 1.122 139 I CB -0.289 37.761 38.000 0.082 0.000 1.146 139 I HN 0.339 nan 8.210 nan 0.000 0.442 140 G N 2.505 111.325 108.800 0.033 0.000 2.366 140 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.299 140 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.299 140 G C 0.461 175.382 174.900 0.036 0.000 1.020 140 G CA 0.302 45.419 45.100 0.028 0.000 1.026 140 G HN 0.992 nan 8.290 nan 0.000 0.512 141 A N -0.708 122.140 122.820 0.046 0.000 2.483 141 A HA 0.539 4.857 4.320 -0.002 0.000 0.238 141 A C 1.135 178.764 177.584 0.074 0.000 1.070 141 A CA 0.798 52.878 52.037 0.072 0.000 0.770 141 A CB 0.252 19.301 19.000 0.080 0.000 1.008 141 A HN 0.583 nan 8.150 nan 0.000 0.497 142 N N 0.092 118.863 118.700 0.119 0.000 2.392 142 N HA 0.405 5.144 4.740 -0.002 0.000 0.177 142 N C 0.016 175.578 175.510 0.086 0.000 1.066 142 N CA 0.904 54.020 53.050 0.110 0.000 0.895 142 N CB 0.441 39.015 38.487 0.145 0.000 0.988 142 N HN 0.861 nan 8.380 nan 0.000 0.457 143 A N 0.040 122.921 122.820 0.101 0.000 2.610 143 A HA 0.641 4.960 4.320 -0.002 0.000 0.291 143 A C -2.213 175.352 177.584 -0.031 0.000 1.086 143 A CA -0.663 51.334 52.037 -0.067 0.000 0.677 143 A CB 0.933 19.697 19.000 -0.393 0.000 1.278 143 A HN 0.050 nan 8.150 nan 0.000 0.414 144 L N 0.338 121.513 121.223 -0.080 0.000 2.381 144 L HA 0.601 4.939 4.340 -0.002 0.000 0.274 144 L C -0.521 176.322 176.870 -0.045 0.000 0.988 144 L CA 0.039 54.862 54.840 -0.029 0.000 0.824 144 L CB 1.831 43.881 42.059 -0.015 0.000 1.263 144 L HN 0.745 nan 8.230 nan 0.000 0.410 145 Q N 5.289 125.101 119.800 0.019 0.000 2.256 145 Q HA 0.531 4.870 4.340 -0.002 0.000 0.254 145 Q C -1.071 175.006 176.000 0.128 0.000 0.916 145 Q CA -0.571 55.281 55.803 0.081 0.000 0.932 145 Q CB 2.192 31.061 28.738 0.218 0.000 1.207 145 Q HN 0.493 nan 8.270 nan 0.000 0.426 146 I N 3.091 123.741 120.570 0.133 0.000 2.410 146 I HA 0.249 4.418 4.170 -0.002 0.000 0.286 146 I C -0.120 176.129 176.117 0.220 0.000 1.009 146 I CA -0.441 60.934 61.300 0.125 0.000 1.111 146 I CB 1.142 39.170 38.000 0.047 0.000 1.262 146 I HN 0.585 nan 8.210 nan 0.000 0.443 147 H N 6.325 125.402 119.070 0.011 0.000 2.502 147 H HA 0.535 5.090 4.556 -0.002 0.000 0.327 147 H C -0.662 174.676 175.328 0.018 0.000 1.099 147 H CA -0.763 55.296 56.048 0.019 0.000 1.323 147 H CB 2.154 31.934 29.762 0.031 0.000 1.450 147 H HN 0.347 nan 8.280 nan 0.000 0.502 148 L N 3.035 124.319 121.223 0.101 0.000 2.333 148 L HA 0.251 4.590 4.340 -0.002 0.000 0.280 148 L C 0.276 177.177 176.870 0.051 0.000 1.004 148 L CA -0.503 54.372 54.840 0.058 0.000 0.820 148 L CB 1.196 43.263 42.059 0.013 0.000 1.247 148 L HN 0.613 nan 8.230 nan 0.000 0.416 149 N N 2.091 120.821 118.700 0.050 0.000 2.666 149 N HA 0.119 4.858 4.740 -0.002 0.000 0.253 149 N C 0.458 175.958 175.510 -0.017 0.000 1.621 149 N CA -0.020 53.057 53.050 0.045 0.000 0.785 149 N CB 1.040 39.576 38.487 0.081 0.000 1.332 149 N HN 0.281 nan 8.380 nan 0.000 0.514 150 V N 1.036 120.843 119.914 -0.177 0.000 2.252 150 V HA -0.254 3.865 4.120 -0.002 0.000 0.249 150 V C 2.272 178.101 176.094 -0.442 0.000 1.056 150 V CA 1.767 63.750 62.300 -0.528 0.000 1.022 150 V CB -0.357 30.889 31.823 -0.960 0.000 0.641 150 V HN 0.510 nan 8.190 nan 0.000 0.445 151 I N -0.492 119.781 120.570 -0.494 0.000 2.163 151 I HA -0.272 3.897 4.170 -0.002 0.000 0.243 151 I C 2.708 178.598 176.117 -0.379 0.000 1.085 151 I CA 1.386 62.251 61.300 -0.725 0.000 1.347 151 I CB -0.492 36.722 38.000 -1.309 0.000 1.044 151 I HN 0.336 nan 8.210 nan 0.000 0.408 152 Q N 0.641 120.386 119.800 -0.092 0.000 2.170 152 Q HA -0.201 4.138 4.340 -0.002 0.000 0.203 152 Q C 1.994 178.003 176.000 0.015 0.000 0.976 152 Q CA 1.459 57.266 55.803 0.007 0.000 0.858 152 Q CB -0.236 28.545 28.738 0.071 0.000 0.907 152 Q HN 0.618 nan 8.270 nan 0.000 0.433 153 E N -0.126 120.105 120.200 0.052 0.000 2.216 153 E HA -0.093 4.256 4.350 -0.002 0.000 0.192 153 E C 1.735 178.413 176.600 0.130 0.000 0.988 153 E CA 0.193 56.664 56.400 0.118 0.000 0.834 153 E CB 0.035 29.874 29.700 0.232 0.000 0.772 153 E HN 0.123 nan 8.360 nan 0.000 0.479 154 I N 0.268 120.925 120.570 0.145 0.000 2.439 154 I HA -0.172 3.997 4.170 -0.002 0.000 0.251 154 I C 1.898 178.051 176.117 0.059 0.000 1.139 154 I CA 0.807 62.195 61.300 0.147 0.000 1.438 154 I CB 0.123 38.202 38.000 0.131 0.000 1.085 154 I HN -0.088 nan 8.210 nan 0.000 0.427 155 V N 0.145 120.065 119.914 0.011 0.000 2.239 155 V HA -0.167 3.952 4.120 -0.002 0.000 0.242 155 V C 1.820 177.933 176.094 0.032 0.000 1.038 155 V CA 1.116 63.437 62.300 0.034 0.000 1.002 155 V CB -0.419 31.419 31.823 0.026 0.000 0.641 155 V HN 0.237 nan 8.190 nan 0.000 0.449 162 S N 0.630 115.802 115.700 -0.879 0.000 3.600 162 S HA -0.109 4.360 4.470 -0.002 0.000 0.695 162 S C -0.692 173.491 174.600 -0.695 0.000 0.535 162 S CA 0.296 58.143 58.200 -0.589 0.000 1.453 162 S CB -0.824 62.187 63.200 -0.315 0.000 0.928 162 S HN 0.601 nan 8.310 nan 0.000 1.029 163 F N 2.517 122.462 119.950 -0.008 0.000 2.746 163 F HA 0.371 4.897 4.527 -0.002 0.000 0.320 163 F C 1.468 177.267 175.800 -0.003 0.000 1.097 163 F CA -0.043 57.953 58.000 -0.007 0.000 1.195 163 F CB 0.797 39.791 39.000 -0.011 0.000 1.056 163 F HN 0.534 nan 8.300 nan 0.000 0.562 164 S N 0.277 116.042 115.700 0.107 0.000 2.560 164 S HA 0.385 4.854 4.470 -0.002 0.000 0.284 164 S C 1.239 175.871 174.600 0.054 0.000 1.327 164 S CA 0.998 59.242 58.200 0.073 0.000 1.055 164 S CB 0.610 63.830 63.200 0.033 0.000 0.868 164 S HN 0.797 nan 8.310 nan 0.000 0.506 165 G N 2.925 111.754 108.800 0.049 0.000 2.176 165 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.253 165 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.253 165 G C 1.031 175.955 174.900 0.039 0.000 0.979 165 G CA 0.556 45.677 45.100 0.035 0.000 0.641 165 G HN 1.301 nan 8.290 nan 0.000 0.530 166 A N -0.190 122.665 122.820 0.058 0.000 1.883 166 A HA 0.208 4.527 4.320 -0.002 0.000 0.217 166 A C 2.372 179.974 177.584 0.030 0.000 1.186 166 A CA 2.343 54.412 52.037 0.054 0.000 0.624 166 A CB -0.324 18.722 19.000 0.077 0.000 0.822 166 A HN 1.298 nan 8.150 nan 0.000 0.444 167 L N 0.059 121.297 121.223 0.025 0.000 2.093 167 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 167 L C 2.316 179.191 176.870 0.009 0.000 1.085 167 L CA 2.626 57.472 54.840 0.010 0.000 0.755 167 L CB -0.586 41.478 42.059 0.009 0.000 0.904 167 L HN 0.509 nan 8.230 nan 0.000 0.435 168 K N -0.678 119.731 120.400 0.015 0.000 2.032 168 K HA -0.249 4.070 4.320 -0.002 0.000 0.209 168 K C 2.357 178.963 176.600 0.009 0.000 1.048 168 K CA 1.689 57.983 56.287 0.011 0.000 0.927 168 K CB -0.141 32.367 32.500 0.013 0.000 0.712 168 K HN 0.203 nan 8.250 nan 0.000 0.441 169 R N 0.425 120.931 120.500 0.011 0.000 2.081 169 R HA -0.019 4.319 4.340 -0.002 0.000 0.235 169 R C 2.297 178.600 176.300 0.004 0.000 1.131 169 R CA 1.692 57.797 56.100 0.008 0.000 0.960 169 R CB -0.205 30.102 30.300 0.012 0.000 0.856 169 R HN 0.278 nan 8.270 nan 0.000 0.436 170 I N 0.024 120.596 120.570 0.004 0.000 2.252 170 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 170 I C 2.387 178.501 176.117 -0.005 0.000 1.102 170 I CA 1.321 62.619 61.300 -0.003 0.000 1.385 170 I CB -0.264 37.730 38.000 -0.010 0.000 1.064 170 I HN 0.305 nan 8.210 nan 0.000 0.414 171 E N 0.838 121.036 120.200 -0.003 0.000 2.077 171 E HA -0.278 4.071 4.350 -0.002 0.000 0.193 171 E C 2.196 178.796 176.600 -0.000 0.000 0.989 171 E CA 1.315 57.714 56.400 -0.001 0.000 0.800 171 E CB 0.050 29.751 29.700 0.002 0.000 0.746 171 E HN 0.509 nan 8.360 nan 0.000 0.452 172 Q N 0.065 119.865 119.800 0.001 0.000 2.124 172 Q HA -0.146 4.192 4.340 -0.002 0.000 0.202 172 Q C 2.296 178.295 176.000 -0.002 0.000 0.977 172 Q CA 1.438 57.242 55.803 0.000 0.000 0.850 172 Q CB -0.058 28.680 28.738 0.001 0.000 0.901 172 Q HN 0.404 nan 8.270 nan 0.000 0.429 173 I N -0.003 120.565 120.570 -0.003 0.000 2.179 173 I HA -0.324 3.845 4.170 -0.002 0.000 0.242 173 I C 2.292 178.405 176.117 -0.007 0.000 1.088 173 I CA 0.779 62.076 61.300 -0.005 0.000 1.357 173 I CB -0.294 37.702 38.000 -0.006 0.000 1.051 173 I HN 0.313 nan 8.210 nan 0.000 0.409 174 C N 0.481 119.777 119.300 -0.007 0.000 2.411 174 C HA -0.135 4.323 4.460 -0.002 0.000 0.279 174 C C 3.109 178.097 174.990 -0.005 0.000 1.288 174 C CA 1.411 60.424 59.018 -0.007 0.000 1.764 174 C CB -1.293 26.444 27.740 -0.006 0.000 1.974 174 C HN 0.650 nan 8.230 nan 0.000 0.498 175 S N -0.008 115.690 115.700 -0.002 0.000 2.562 175 S HA 0.059 4.528 4.470 -0.002 0.000 0.221 175 S C 1.545 176.144 174.600 -0.001 0.000 0.975 175 S CA 0.432 58.631 58.200 -0.001 0.000 0.918 175 S CB -0.325 62.876 63.200 0.001 0.000 0.772 175 S HN 0.695 nan 8.310 nan 0.000 0.531 176 R N 0.710 121.208 120.500 -0.003 0.000 2.344 176 R HA 0.295 4.633 4.340 -0.002 0.000 0.209 176 R C 0.398 176.696 176.300 -0.003 0.000 0.886 176 R CA 0.353 56.452 56.100 -0.002 0.000 1.040 176 R CB 0.683 30.982 30.300 -0.002 0.000 1.114 176 R HN 0.475 nan 8.270 nan 0.000 0.547 177 V N -0.592 119.319 119.914 -0.005 0.000 2.904 177 V HA 0.254 4.373 4.120 -0.002 0.000 0.305 177 V C 0.918 177.009 176.094 -0.004 0.000 1.067 177 V CA -0.461 61.836 62.300 -0.005 0.000 1.044 177 V CB 1.885 33.703 31.823 -0.008 0.000 1.050 177 V HN 0.160 nan 8.190 nan 0.000 0.475 178 S N 0.827 116.525 115.700 -0.002 0.000 2.614 178 S HA 0.392 4.861 4.470 -0.002 0.000 0.230 178 S C 0.256 174.855 174.600 -0.002 0.000 0.952 178 S CA 0.224 58.424 58.200 -0.001 0.000 0.949 178 S CB -0.572 62.629 63.200 0.002 0.000 0.786 178 S HN 1.646 nan 8.310 nan 0.000 0.478 179 V N -3.006 116.904 119.914 -0.007 0.000 3.102 179 V HA 0.759 4.878 4.120 -0.002 0.000 0.312 179 V C -3.044 173.033 176.094 -0.028 0.000 1.135 179 V CA -2.839 59.454 62.300 -0.012 0.000 1.022 179 V CB 1.179 32.999 31.823 -0.005 0.000 1.056 179 V HN 0.004 nan 8.190 nan 0.000 0.436 180 P HA 0.296 nan 4.420 nan 0.000 0.271 180 P C -0.719 176.529 177.300 -0.087 0.000 1.218 180 P CA 0.030 63.093 63.100 -0.062 0.000 0.780 180 P CB 1.249 32.901 31.700 -0.080 0.000 0.901 181 V N 4.464 124.336 119.914 -0.071 0.000 2.435 181 V HA 0.355 4.474 4.120 -0.002 0.000 0.290 181 V C 0.520 176.560 176.094 -0.091 0.000 1.030 181 V CA -0.597 61.658 62.300 -0.074 0.000 0.881 181 V CB 1.395 33.193 31.823 -0.041 0.000 0.983 181 V HN 0.377 nan 8.190 nan 0.000 0.445 182 I N 4.977 125.476 120.570 -0.118 0.000 2.355 182 I HA 0.403 4.572 4.170 -0.002 0.000 0.288 182 I C -0.497 175.578 176.117 -0.070 0.000 0.999 182 I CA -0.685 60.542 61.300 -0.122 0.000 1.163 182 I CB 1.873 39.747 38.000 -0.211 0.000 1.316 182 I HN 0.254 nan 8.210 nan 0.000 0.454 183 V N 6.839 126.706 119.914 -0.078 0.000 2.383 183 V HA 0.294 4.413 4.120 -0.002 0.000 0.275 183 V C 0.103 176.151 176.094 -0.077 0.000 1.036 183 V CA -0.594 61.668 62.300 -0.064 0.000 0.889 183 V CB 1.479 33.249 31.823 -0.090 0.000 0.985 183 V HN 0.631 nan 8.190 nan 0.000 0.459 184 K N 3.644 123.998 120.400 -0.077 0.000 2.244 184 K HA 0.522 4.841 4.320 -0.002 0.000 0.260 184 K C -0.541 175.977 176.600 -0.137 0.000 0.951 184 K CA -0.609 55.589 56.287 -0.149 0.000 0.826 184 K CB 1.509 33.810 32.500 -0.331 0.000 1.108 184 K HN 0.717 nan 8.250 nan 0.000 0.433 185 E N 3.547 123.687 120.200 -0.100 0.000 2.146 185 E HA 0.171 4.520 4.350 -0.002 0.000 0.282 185 E C -1.418 175.137 176.600 -0.074 0.000 0.989 185 E CA -0.669 55.699 56.400 -0.055 0.000 0.799 185 E CB 1.353 31.042 29.700 -0.019 0.000 1.088 185 E HN 0.297 nan 8.360 nan 0.000 0.397 186 V N 5.920 125.802 119.914 -0.054 0.000 2.353 186 V HA 0.453 4.572 4.120 -0.002 0.000 0.264 186 V C 1.505 177.534 176.094 -0.108 0.000 1.049 186 V CA 0.598 62.856 62.300 -0.070 0.000 0.896 186 V CB 0.169 31.985 31.823 -0.012 0.000 1.025 186 V HN 1.006 nan 8.190 nan 0.000 0.475 187 G N 4.841 113.525 108.800 -0.194 0.000 2.396 187 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.242 187 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.242 187 G C 0.404 174.949 174.900 -0.591 0.000 1.069 187 G CA 0.802 45.648 45.100 -0.423 0.000 0.633 187 G HN 0.634 nan 8.290 nan 0.000 0.517 188 F N 2.501 122.457 119.950 0.010 0.000 2.647 188 F HA 0.506 5.032 4.527 -0.003 0.000 0.300 188 F C 1.677 177.485 175.800 0.014 0.000 1.106 188 F CA 0.676 58.712 58.000 0.060 0.000 1.313 188 F CB 0.666 39.768 39.000 0.170 0.000 1.007 188 F HN 0.875 nan 8.300 nan 0.000 0.536 189 G N 1.474 110.308 108.800 0.056 0.000 2.855 189 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.352 189 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.352 189 G C -0.858 174.066 174.900 0.041 0.000 1.415 189 G CA -0.321 44.784 45.100 0.008 0.000 0.871 189 G HN 0.234 nan 8.290 nan 0.000 0.543 190 M N 0.570 120.181 119.600 0.019 0.000 2.324 190 M HA 0.580 5.058 4.480 -0.002 0.000 0.288 190 M C 0.515 176.852 176.300 0.061 0.000 1.097 190 M CA -0.214 55.106 55.300 0.033 0.000 0.928 190 M CB 1.935 34.534 32.600 -0.002 0.000 1.648 190 M HN 1.639 nan 8.290 nan 0.000 0.460 191 S N 3.424 119.176 115.700 0.087 0.000 2.632 191 S HA 0.342 4.810 4.470 -0.002 0.000 0.267 191 S C 0.791 175.471 174.600 0.134 0.000 1.276 191 S CA -0.361 57.919 58.200 0.134 0.000 0.998 191 S CB 1.179 64.460 63.200 0.136 0.000 0.953 191 S HN 0.912 nan 8.310 nan 0.000 0.547 192 K N 0.503 121.009 120.400 0.176 0.000 2.148 192 K HA -0.018 4.301 4.320 -0.002 0.000 0.204 192 K C 2.021 178.777 176.600 0.260 0.000 1.050 192 K CA 1.211 57.649 56.287 0.252 0.000 0.942 192 K CB -0.749 31.885 32.500 0.223 0.000 0.724 192 K HN 0.613 nan 8.250 nan 0.000 0.446 193 A N 1.753 124.671 122.820 0.164 0.000 1.898 193 A HA -0.086 4.233 4.320 -0.002 0.000 0.216 193 A C 2.255 179.890 177.584 0.085 0.000 1.181 193 A CA 1.717 53.836 52.037 0.135 0.000 0.620 193 A CB -0.585 18.468 19.000 0.089 0.000 0.819 193 A HN 0.346 nan 8.150 nan 0.000 0.442 194 S N -0.053 115.677 115.700 0.051 0.000 2.368 194 S HA -0.031 4.438 4.470 -0.002 0.000 0.225 194 S C 2.323 176.865 174.600 -0.096 0.000 1.030 194 S CA 1.155 59.349 58.200 -0.010 0.000 0.999 194 S CB -0.466 62.730 63.200 -0.006 0.000 0.844 194 S HN 0.789 nan 8.310 nan 0.000 0.459 195 A N 1.521 124.272 122.820 -0.114 0.000 1.902 195 A HA 0.043 4.362 4.320 -0.002 0.000 0.217 195 A C 2.330 179.600 177.584 -0.523 0.000 1.181 195 A CA 1.768 53.580 52.037 -0.376 0.000 0.623 195 A CB -1.427 17.434 19.000 -0.232 0.000 0.818 195 A HN 0.521 nan 8.150 nan 0.000 0.443 196 G N -0.371 108.301 108.800 -0.213 0.000 2.418 196 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 196 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 196 G C 1.679 176.536 174.900 -0.071 0.000 1.158 196 G CA 1.110 46.124 45.100 -0.143 0.000 0.771 196 G HN 0.580 nan 8.290 nan 0.000 0.545 197 K N -0.207 120.163 120.400 -0.051 0.000 2.057 197 K HA 0.086 4.405 4.320 -0.002 0.000 0.206 197 K C 2.509 179.060 176.600 -0.082 0.000 1.050 197 K CA 0.698 56.964 56.287 -0.035 0.000 0.935 197 K CB -0.250 32.238 32.500 -0.021 0.000 0.715 197 K HN 0.276 nan 8.250 nan 0.000 0.439 198 L N -0.402 120.713 121.223 -0.180 0.000 2.027 198 L HA -0.176 4.163 4.340 -0.002 0.000 0.206 198 L C 2.282 179.049 176.870 -0.173 0.000 1.074 198 L CA 1.433 56.146 54.840 -0.212 0.000 0.745 198 L CB -0.579 41.286 42.059 -0.323 0.000 0.898 198 L HN 0.205 nan 8.230 nan 0.000 0.433 199 Y N -0.508 119.675 120.300 -0.196 0.000 2.181 199 Y HA -0.238 4.311 4.550 -0.002 0.000 0.288 199 Y C 2.836 178.663 175.900 -0.121 0.000 1.146 199 Y CA 0.628 58.608 58.100 -0.200 0.000 1.164 199 Y CB -0.045 38.200 38.460 -0.359 0.000 0.982 199 Y HN 0.156 nan 8.280 nan 0.000 0.515 200 E N 0.648 120.882 120.200 0.057 0.000 2.110 200 E HA -0.183 4.165 4.350 -0.002 0.000 0.193 200 E C 2.214 178.830 176.600 0.027 0.000 0.988 200 E CA 1.007 57.435 56.400 0.046 0.000 0.804 200 E CB -0.130 29.598 29.700 0.047 0.000 0.745 200 E HN 0.427 nan 8.360 nan 0.000 0.458 201 A N -0.558 122.267 122.820 0.008 0.000 2.168 201 A HA 0.113 4.432 4.320 -0.002 0.000 0.215 201 A C 1.712 179.299 177.584 0.005 0.000 1.152 201 A CA 1.558 53.595 52.037 0.001 0.000 0.716 201 A CB -0.099 18.893 19.000 -0.014 0.000 0.794 201 A HN 0.382 nan 8.150 nan 0.000 0.465 202 G N -2.763 106.047 108.800 0.016 0.000 2.227 202 G HA2 0.220 4.179 3.960 -0.002 0.000 0.168 202 G HA3 0.220 4.179 3.960 -0.002 0.000 0.168 202 G C 0.358 175.271 174.900 0.021 0.000 1.006 202 G CA 0.013 45.123 45.100 0.018 0.000 0.684 202 G HN 1.423 nan 8.290 nan 0.000 0.489 203 A N 0.506 123.338 122.820 0.020 0.000 2.511 203 A HA 0.730 5.049 4.320 -0.002 0.000 0.242 203 A C 1.616 179.257 177.584 0.095 0.000 1.069 203 A CA 1.225 53.272 52.037 0.016 0.000 0.763 203 A CB 0.693 19.656 19.000 -0.062 0.000 1.001 203 A HN 1.692 nan 8.150 nan 0.000 0.498 204 A N 1.843 124.690 122.820 0.045 0.000 2.072 204 A HA 0.538 4.857 4.320 -0.002 0.000 0.216 204 A C 1.080 178.729 177.584 0.109 0.000 1.156 204 A CA 1.475 53.540 52.037 0.047 0.000 0.701 204 A CB -0.253 18.735 19.000 -0.020 0.000 0.816 204 A HN 2.282 nan 8.150 nan 0.000 0.458 205 A N -1.398 121.483 122.820 0.103 0.000 2.601 205 A HA 0.572 4.891 4.320 -0.002 0.000 0.291 205 A C -0.800 176.786 177.584 0.004 0.000 1.075 205 A CA 0.086 52.204 52.037 0.135 0.000 0.671 205 A CB 0.550 19.561 19.000 0.018 0.000 1.277 205 A HN 1.283 nan 8.150 nan 0.000 0.417 206 V N -1.047 118.859 119.914 -0.012 0.000 2.715 206 V HA 0.858 4.976 4.120 -0.002 0.000 0.310 206 V C -1.075 175.005 176.094 -0.024 0.000 1.054 206 V CA -0.633 61.603 62.300 -0.107 0.000 0.928 206 V CB 1.921 33.605 31.823 -0.232 0.000 1.007 206 V HN 0.873 nan 8.190 nan 0.000 0.437 207 D N 3.456 123.836 120.400 -0.033 0.000 2.481 207 D HA 0.387 5.026 4.640 -0.002 0.000 0.246 207 D C -0.717 175.574 176.300 -0.015 0.000 1.109 207 D CA -0.534 53.472 54.000 0.011 0.000 0.845 207 D CB 1.604 42.421 40.800 0.027 0.000 1.160 207 D HN 0.470 nan 8.370 nan 0.000 0.534 208 I N 4.104 124.676 120.570 0.003 0.000 2.278 208 I HA 0.221 4.390 4.170 -0.002 0.000 0.296 208 I C 1.757 177.855 176.117 -0.032 0.000 1.121 208 I CA -0.335 60.954 61.300 -0.018 0.000 1.267 208 I CB 0.204 38.199 38.000 -0.009 0.000 1.447 208 I HN 0.587 nan 8.210 nan 0.000 0.509 209 G N 4.172 112.938 108.800 -0.057 0.000 2.848 209 G HA2 0.260 4.219 3.960 -0.002 0.000 0.208 209 G HA3 0.260 4.219 3.960 -0.002 0.000 0.208 209 G C 0.973 175.819 174.900 -0.090 0.000 1.152 209 G CA 0.331 45.387 45.100 -0.072 0.000 0.789 209 G HN 0.896 nan 8.290 nan 0.000 0.531 227 Q N 0.593 120.131 119.800 -0.438 0.000 2.364 227 Q HA 0.141 4.480 4.340 -0.002 0.000 0.207 227 Q C 1.823 177.564 176.000 -0.431 0.000 0.970 227 Q CA 1.615 57.053 55.803 -0.608 0.000 0.888 227 Q CB -0.194 28.486 28.738 -0.097 0.000 0.951 227 Q HN 0.397 nan 8.270 nan 0.000 0.469 228 I N 0.213 120.657 120.570 -0.210 0.000 2.761 228 I HA -0.177 3.992 4.170 -0.002 0.000 0.261 228 I C 2.320 178.400 176.117 -0.061 0.000 1.198 228 I CA 0.794 62.102 61.300 0.012 0.000 1.482 228 I CB -0.269 37.752 38.000 0.036 0.000 1.100 228 I HN 0.174 nan 8.210 nan 0.000 0.445 229 S N 1.132 116.670 115.700 -0.271 0.000 2.423 229 S HA -0.117 4.352 4.470 -0.002 0.000 0.231 229 S C 1.935 176.452 174.600 -0.139 0.000 1.014 229 S CA 0.805 58.895 58.200 -0.182 0.000 0.965 229 S CB -1.007 62.066 63.200 -0.211 0.000 0.785 229 S HN 0.481 nan 8.310 nan 0.000 0.495 230 F N 0.601 120.346 119.950 -0.343 0.000 2.250 230 F HA 0.041 4.566 4.527 -0.003 0.000 0.301 230 F C 1.127 176.490 175.800 -0.728 0.000 1.077 230 F CA 0.552 58.173 58.000 -0.632 0.000 1.348 230 F CB -0.337 38.030 39.000 -1.055 0.000 1.040 230 F HN 0.239 nan 8.300 nan 0.000 0.509 231 F N -0.785 119.260 119.950 0.158 0.000 2.639 231 F HA 0.164 4.690 4.527 -0.002 0.000 0.300 231 F C 1.279 177.259 175.800 0.299 0.000 1.109 231 F CA -0.468 57.629 58.000 0.162 0.000 1.335 231 F CB -0.676 38.229 39.000 -0.158 0.000 1.014 231 F HN -0.160 nan 8.300 nan 0.000 0.537 232 N N 0.335 119.204 118.700 0.281 0.000 2.120 232 N HA -0.126 4.613 4.740 -0.002 0.000 0.188 232 N C 1.061 176.724 175.510 0.255 0.000 1.024 232 N CA 1.280 54.471 53.050 0.234 0.000 0.852 232 N CB -0.240 38.329 38.487 0.136 0.000 1.003 232 N HN 0.064 nan 8.380 nan 0.000 0.424 233 S N -0.423 115.437 115.700 0.267 0.000 2.581 233 S HA 0.122 4.591 4.470 -0.002 0.000 0.245 233 S C -0.420 174.349 174.600 0.282 0.000 1.115 233 S CA -0.676 57.656 58.200 0.221 0.000 1.093 233 S CB 0.544 63.828 63.200 0.140 0.000 0.853 233 S HN 0.318 nan 8.310 nan 0.000 0.479 234 W N 1.998 123.434 121.300 0.228 0.000 2.381 234 W HA 0.554 5.211 4.660 -0.004 0.000 0.329 234 W C 0.474 177.179 176.519 0.311 0.000 1.157 234 W CA 0.812 58.304 57.345 0.245 0.000 1.240 234 W CB 1.133 30.759 29.460 0.276 0.000 1.199 234 W HN 0.503 nan 8.180 nan 0.000 0.579 235 G N 3.184 111.987 108.800 0.005 0.000 2.525 235 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.685 235 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.685 235 G C -1.876 172.921 174.900 -0.172 0.000 1.290 235 G CA -0.872 44.316 45.100 0.147 0.000 0.915 235 G HN 0.585 nan 8.290 nan 0.000 0.548 236 I N 1.199 121.653 120.570 -0.193 0.000 2.433 236 I HA 0.475 4.644 4.170 -0.002 0.000 0.292 236 I C 1.101 177.031 176.117 -0.312 0.000 1.001 236 I CA -0.552 60.457 61.300 -0.485 0.000 1.119 236 I CB 2.004 39.791 38.000 -0.355 0.000 1.289 236 I HN 0.885 nan 8.210 nan 0.000 0.438 237 S N 2.813 118.285 115.700 -0.379 0.000 2.589 237 S HA 0.108 4.577 4.470 -0.002 0.000 0.265 237 S C 1.066 175.559 174.600 -0.179 0.000 1.342 237 S CA -0.332 57.730 58.200 -0.230 0.000 1.005 237 S CB 1.040 64.111 63.200 -0.216 0.000 0.909 237 S HN 0.681 nan 8.310 nan 0.000 0.555 238 T N 1.968 116.446 114.554 -0.127 0.000 2.684 238 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 238 T C 2.200 176.848 174.700 -0.086 0.000 1.036 238 T CA 1.702 63.748 62.100 -0.091 0.000 1.148 238 T CB -1.007 67.815 68.868 -0.077 0.000 0.863 238 T HN 0.829 nan 8.240 nan 0.000 0.436 239 A N 1.489 124.248 122.820 -0.103 0.000 1.883 239 A HA 0.090 4.409 4.320 -0.002 0.000 0.217 239 A C 2.654 180.180 177.584 -0.096 0.000 1.186 239 A CA 2.002 53.978 52.037 -0.102 0.000 0.624 239 A CB -1.176 17.754 19.000 -0.116 0.000 0.822 239 A HN 0.521 nan 8.150 nan 0.000 0.444 240 A N -0.618 122.120 122.820 -0.137 0.000 1.930 240 A HA -0.038 4.281 4.320 -0.002 0.000 0.217 240 A C 2.436 180.000 177.584 -0.033 0.000 1.175 240 A CA 2.020 53.988 52.037 -0.115 0.000 0.627 240 A CB -0.823 17.938 19.000 -0.399 0.000 0.815 240 A HN 0.472 nan 8.150 nan 0.000 0.443 241 S N 0.168 115.827 115.700 -0.068 0.000 2.348 241 S HA -0.133 4.336 4.470 -0.002 0.000 0.221 241 S C 1.851 176.486 174.600 0.059 0.000 1.033 241 S CA 1.551 59.755 58.200 0.008 0.000 1.010 241 S CB -0.560 62.630 63.200 -0.017 0.000 0.891 241 S HN 0.506 nan 8.310 nan 0.000 0.442 242 L N 1.265 122.511 121.223 0.039 0.000 2.012 242 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 242 L C 2.844 179.786 176.870 0.121 0.000 1.073 242 L CA 1.408 56.295 54.840 0.078 0.000 0.748 242 L CB -0.758 41.333 42.059 0.053 0.000 0.891 242 L HN 0.344 nan 8.230 nan 0.000 0.431 243 A N -0.592 122.286 122.820 0.097 0.000 1.902 243 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 243 A C 2.220 179.911 177.584 0.178 0.000 1.181 243 A CA 1.675 53.809 52.037 0.162 0.000 0.623 243 A CB -0.484 18.558 19.000 0.069 0.000 0.818 243 A HN 0.432 nan 8.150 nan 0.000 0.443 244 E N -0.419 119.877 120.200 0.160 0.000 2.038 244 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 244 E C 1.932 178.636 176.600 0.174 0.000 1.000 244 E CA 1.439 57.939 56.400 0.167 0.000 0.803 244 E CB -0.257 29.564 29.700 0.202 0.000 0.750 244 E HN 0.699 nan 8.360 nan 0.000 0.448 245 I N 0.446 121.140 120.570 0.207 0.000 2.226 245 I HA -0.267 3.901 4.170 -0.002 0.000 0.245 245 I C 2.753 179.057 176.117 0.312 0.000 1.100 245 I CA 0.937 62.421 61.300 0.308 0.000 1.374 245 I CB -0.267 37.897 38.000 0.272 0.000 1.057 245 I HN 0.045 nan 8.210 nan 0.000 0.413 246 R N 1.033 121.668 120.500 0.225 0.000 2.120 246 R HA -0.184 4.155 4.340 -0.002 0.000 0.234 246 R C 2.522 178.879 176.300 0.095 0.000 1.123 246 R CA 1.855 58.061 56.100 0.177 0.000 0.975 246 R CB -0.171 30.233 30.300 0.173 0.000 0.866 246 R HN 0.486 nan 8.270 nan 0.000 0.446 247 S N 0.017 115.765 115.700 0.080 0.000 2.399 247 S HA -0.099 4.370 4.470 -0.002 0.000 0.231 247 S C 1.508 176.052 174.600 -0.093 0.000 1.022 247 S CA 0.995 59.197 58.200 0.004 0.000 0.983 247 S CB -0.002 63.213 63.200 0.025 0.000 0.803 247 S HN 0.362 nan 8.310 nan 0.000 0.480 248 E N 0.219 120.319 120.200 -0.166 0.000 2.216 248 E HA 0.209 4.557 4.350 -0.002 0.000 0.192 248 E C -0.459 175.633 176.600 -0.846 0.000 0.973 248 E CA 0.410 56.491 56.400 -0.532 0.000 0.851 248 E CB 0.106 29.368 29.700 -0.729 0.000 0.804 248 E HN 0.695 nan 8.360 nan 0.000 0.477 249 F N 0.641 120.621 119.950 0.050 0.000 2.531 249 F HA 0.308 4.833 4.527 -0.002 0.000 0.333 249 F C -1.889 173.902 175.800 -0.014 0.000 1.292 249 F CA -1.996 56.005 58.000 0.002 0.000 1.184 249 F CB 1.535 40.543 39.000 0.013 0.000 1.426 249 F HN -0.132 nan 8.300 nan 0.000 0.559 250 P HA -0.153 nan 4.420 nan 0.000 0.220 250 P C 1.264 178.582 177.300 0.030 0.000 1.148 250 P CA 1.104 64.221 63.100 0.029 0.000 0.803 250 P CB 0.376 32.066 31.700 -0.016 0.000 0.782 251 A N -1.858 120.973 122.820 0.019 0.000 2.387 251 A HA 0.266 4.585 4.320 -0.002 0.000 0.234 251 A C 0.894 178.453 177.584 -0.042 0.000 1.253 251 A CA 0.164 52.197 52.037 -0.007 0.000 0.894 251 A CB -0.259 18.730 19.000 -0.017 0.000 0.963 251 A HN 0.051 nan 8.150 nan 0.000 0.508 252 S N 0.377 116.042 115.700 -0.057 0.000 2.616 252 S HA 0.417 4.886 4.470 -0.002 0.000 0.277 252 S C 0.173 174.753 174.600 -0.033 0.000 1.234 252 S CA -0.280 57.800 58.200 -0.200 0.000 1.028 252 S CB 1.143 63.966 63.200 -0.628 0.000 0.988 252 S HN 0.371 nan 8.310 nan 0.000 0.522 253 T N 4.001 118.547 114.554 -0.015 0.000 2.814 253 T HA 0.373 4.722 4.350 -0.002 0.000 0.297 253 T C -0.118 174.681 174.700 0.165 0.000 0.956 253 T CA 0.157 62.303 62.100 0.077 0.000 1.123 253 T CB -0.129 68.769 68.868 0.050 0.000 0.902 253 T HN 0.402 nan 8.240 nan 0.000 0.528 254 M N 3.651 123.336 119.600 0.142 0.000 2.530 254 M HA 0.599 5.078 4.480 -0.002 0.000 0.307 254 M C -0.837 175.535 176.300 0.121 0.000 1.161 254 M CA -0.794 54.591 55.300 0.141 0.000 0.903 254 M CB 2.304 34.993 32.600 0.148 0.000 1.711 254 M HN 0.402 nan 8.290 nan 0.000 0.451 255 I N 1.032 121.671 120.570 0.116 0.000 2.730 255 I HA 0.791 4.960 4.170 -0.002 0.000 0.298 255 I C -0.751 175.442 176.117 0.127 0.000 1.089 255 I CA -0.823 60.573 61.300 0.160 0.000 1.041 255 I CB 2.397 40.524 38.000 0.211 0.000 1.235 255 I HN 0.791 nan 8.210 nan 0.000 0.423 256 A N 3.526 126.418 122.820 0.120 0.000 2.371 256 A HA 0.892 5.211 4.320 -0.002 0.000 0.311 256 A C -0.702 176.896 177.584 0.024 0.000 1.068 256 A CA -0.420 51.649 52.037 0.053 0.000 0.744 256 A CB 1.477 20.493 19.000 0.027 0.000 1.239 256 A HN 0.700 nan 8.150 nan 0.000 0.435 257 S N 0.534 116.228 115.700 -0.010 0.000 2.579 257 S HA 0.888 5.357 4.470 -0.002 0.000 0.272 257 S C -0.111 174.446 174.600 -0.071 0.000 1.141 257 S CA -0.241 57.918 58.200 -0.069 0.000 0.843 257 S CB 1.155 64.338 63.200 -0.028 0.000 1.122 257 S HN 2.690 nan 8.310 nan 0.000 0.468 258 G N -0.269 108.476 108.800 -0.092 0.000 3.153 258 G HA2 0.409 4.368 3.960 -0.002 0.000 0.686 258 G HA3 0.409 4.368 3.960 -0.002 0.000 0.686 258 G C 0.990 175.835 174.900 -0.091 0.000 0.995 258 G CA 0.323 45.373 45.100 -0.083 0.000 0.783 258 G HN 2.556 nan 8.290 nan 0.000 0.551 259 G N 0.210 108.953 108.800 -0.094 0.000 2.205 259 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.261 259 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.261 259 G C 0.683 175.519 174.900 -0.106 0.000 0.980 259 G CA 0.686 45.729 45.100 -0.096 0.000 0.632 259 G HN 1.657 nan 8.290 nan 0.000 0.533 260 L N 0.948 122.099 121.223 -0.120 0.000 2.385 260 L HA 0.287 4.626 4.340 -0.002 0.000 0.281 260 L C 1.723 178.486 176.870 -0.178 0.000 1.106 260 L CA -0.247 54.516 54.840 -0.129 0.000 0.856 260 L CB 0.870 42.854 42.059 -0.125 0.000 1.186 260 L HN 0.248 nan 8.230 nan 0.000 0.453 261 Q N 1.629 121.332 119.800 -0.161 0.000 2.187 261 Q HA -0.070 4.268 4.340 -0.002 0.000 0.199 261 Q C -0.250 175.597 176.000 -0.254 0.000 0.957 261 Q CA 1.017 56.703 55.803 -0.195 0.000 0.857 261 Q CB 0.299 28.958 28.738 -0.131 0.000 0.929 261 Q HN 0.864 nan 8.270 nan 0.000 0.453 262 D N -3.241 117.043 120.400 -0.193 0.000 2.946 262 D HA 0.276 4.915 4.640 -0.002 0.000 0.337 262 D C -0.114 176.126 176.300 -0.101 0.000 1.332 262 D CA -0.117 53.778 54.000 -0.176 0.000 0.935 262 D CB -0.204 40.525 40.800 -0.118 0.000 1.440 262 D HN -0.133 nan 8.370 nan 0.000 0.540 263 A N -0.597 122.190 122.820 -0.055 0.000 2.019 263 A HA -0.029 4.290 4.320 -0.002 0.000 0.219 263 A C 1.943 179.540 177.584 0.020 0.000 1.164 263 A CA 1.603 53.635 52.037 -0.008 0.000 0.644 263 A CB -0.780 18.225 19.000 0.009 0.000 0.805 263 A HN 0.473 nan 8.150 nan 0.000 0.449 264 L N -0.098 121.138 121.223 0.022 0.000 2.056 264 L HA -0.100 4.238 4.340 -0.002 0.000 0.207 264 L C 1.540 178.457 176.870 0.078 0.000 1.078 264 L CA 2.301 57.187 54.840 0.076 0.000 0.749 264 L CB -0.616 41.483 42.059 0.067 0.000 0.901 264 L HN 0.280 nan 8.230 nan 0.000 0.433 265 D N -0.845 119.563 120.400 0.013 0.000 2.144 265 D HA -0.152 4.486 4.640 -0.002 0.000 0.199 265 D C 2.351 178.659 176.300 0.013 0.000 0.984 265 D CA 1.497 55.493 54.000 -0.008 0.000 0.834 265 D CB -0.178 40.590 40.800 -0.053 0.000 0.955 265 D HN 0.251 nan 8.370 nan 0.000 0.465 266 V N 1.384 121.306 119.914 0.013 0.000 2.295 266 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 266 V C 2.546 178.692 176.094 0.087 0.000 1.049 266 V CA 1.881 64.201 62.300 0.033 0.000 1.024 266 V CB -0.847 30.991 31.823 0.026 0.000 0.648 266 V HN 0.191 nan 8.190 nan 0.000 0.447 267 A N -0.334 122.560 122.820 0.123 0.000 1.908 267 A HA -0.281 4.038 4.320 -0.002 0.000 0.218 267 A C 2.289 180.076 177.584 0.339 0.000 1.181 267 A CA 2.224 54.386 52.037 0.208 0.000 0.627 267 A CB -0.482 18.637 19.000 0.198 0.000 0.818 267 A HN 0.565 nan 8.150 nan 0.000 0.445 268 K N -0.495 120.059 120.400 0.257 0.000 2.057 268 K HA -0.036 4.283 4.320 -0.002 0.000 0.207 268 K C 2.330 178.949 176.600 0.032 0.000 1.049 268 K CA 1.071 57.394 56.287 0.060 0.000 0.931 268 K CB -0.325 32.122 32.500 -0.088 0.000 0.714 268 K HN 0.447 nan 8.250 nan 0.000 0.440 269 A N 1.456 124.302 122.820 0.044 0.000 1.902 269 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 269 A C 2.105 179.738 177.584 0.083 0.000 1.181 269 A CA 1.296 53.356 52.037 0.038 0.000 0.623 269 A CB -0.571 18.448 19.000 0.030 0.000 0.818 269 A HN 0.176 nan 8.150 nan 0.000 0.443 270 I N -0.331 120.309 120.570 0.115 0.000 2.252 270 I HA -0.250 3.918 4.170 -0.002 0.000 0.245 270 I C 2.924 179.138 176.117 0.161 0.000 1.102 270 I CA 0.992 62.372 61.300 0.133 0.000 1.385 270 I CB -0.328 37.751 38.000 0.131 0.000 1.064 270 I HN 0.350 nan 8.210 nan 0.000 0.414 271 A N 0.704 123.649 122.820 0.208 0.000 2.019 271 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 271 A C 2.165 179.885 177.584 0.228 0.000 1.164 271 A CA 1.265 53.454 52.037 0.252 0.000 0.644 271 A CB -0.722 18.496 19.000 0.362 0.000 0.805 271 A HN 0.435 nan 8.150 nan 0.000 0.449 272 L N -1.622 119.687 121.223 0.143 0.000 2.599 272 L HA 0.187 4.526 4.340 -0.002 0.000 0.230 272 L C 1.652 178.649 176.870 0.211 0.000 1.141 272 L CA 0.606 55.542 54.840 0.159 0.000 0.877 272 L CB -0.006 42.054 42.059 0.001 0.000 1.009 272 L HN 0.597 nan 8.230 nan 0.000 0.447 273 G N -0.875 108.030 108.800 0.176 0.000 2.260 273 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.179 273 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.179 273 G C 0.374 175.350 174.900 0.127 0.000 1.002 273 G CA -0.219 44.971 45.100 0.151 0.000 0.677 273 G HN 0.376 nan 8.290 nan 0.000 0.486 274 A N 0.576 123.468 122.820 0.120 0.000 2.462 274 A HA 0.708 5.027 4.320 -0.002 0.000 0.243 274 A C 1.411 179.066 177.584 0.119 0.000 1.076 274 A CA 1.254 53.361 52.037 0.117 0.000 0.773 274 A CB 0.623 19.687 19.000 0.108 0.000 1.010 274 A HN 0.806 nan 8.150 nan 0.000 0.493 275 S N -0.415 115.359 115.700 0.122 0.000 2.486 275 S HA 0.145 4.614 4.470 -0.002 0.000 0.220 275 S C 0.310 174.998 174.600 0.147 0.000 1.011 275 S CA 0.436 58.706 58.200 0.117 0.000 0.921 275 S CB -0.259 63.001 63.200 0.099 0.000 0.785 275 S HN 0.827 nan 8.310 nan 0.000 0.517 276 C N 1.282 120.694 119.300 0.187 0.000 3.239 276 C HA 0.694 5.153 4.460 -0.002 0.000 0.317 276 C C -1.003 174.154 174.990 0.280 0.000 1.310 276 C CA -0.518 58.659 59.018 0.266 0.000 1.371 276 C CB 1.311 29.270 27.740 0.365 0.000 1.714 276 C HN 0.456 nan 8.230 nan 0.000 0.473 277 T N 0.749 115.446 114.554 0.238 0.000 2.906 277 T HA 0.821 5.170 4.350 -0.002 0.000 0.295 277 T C -0.335 174.180 174.700 -0.308 0.000 1.061 277 T CA -0.235 61.896 62.100 0.052 0.000 1.000 277 T CB 1.736 70.608 68.868 0.007 0.000 1.103 277 T HN 1.358 nan 8.240 nan 0.000 0.486 278 G N 1.356 109.794 108.800 -0.604 0.000 2.448 278 G HA2 0.697 4.656 3.960 -0.002 0.000 0.324 278 G HA3 0.697 4.656 3.960 -0.002 0.000 0.324 278 G C -1.113 173.506 174.900 -0.469 0.000 1.203 278 G CA -1.060 43.336 45.100 -1.173 0.000 0.954 278 G HN 0.803 nan 8.290 nan 0.000 0.480 279 M N 0.651 120.056 119.600 -0.326 0.000 2.484 279 M HA 0.543 5.022 4.480 -0.002 0.000 0.289 279 M C 0.408 176.686 176.300 -0.038 0.000 1.206 279 M CA -0.805 54.383 55.300 -0.187 0.000 0.892 279 M CB 2.645 35.059 32.600 -0.311 0.000 1.712 279 M HN 0.649 nan 8.290 nan 0.000 0.462 280 A N 1.432 124.239 122.820 -0.022 0.000 1.948 280 A HA 0.523 4.842 4.320 -0.002 0.000 0.197 280 A C 1.560 179.176 177.584 0.052 0.000 1.911 280 A CA 0.829 52.902 52.037 0.061 0.000 1.011 280 A CB -1.193 17.838 19.000 0.052 0.000 1.119 280 A HN 0.963 nan 8.150 nan 0.000 0.621 281 G N 1.280 110.098 108.800 0.030 0.000 2.875 281 G HA2 -0.444 3.515 3.960 -0.002 0.000 0.227 281 G HA3 -0.444 3.515 3.960 -0.002 0.000 0.227 281 G C 1.465 176.407 174.900 0.070 0.000 1.259 281 G CA 2.210 47.334 45.100 0.041 0.000 0.780 281 G HN 0.937 nan 8.290 nan 0.000 0.685 282 H N -0.190 118.805 119.070 -0.126 0.000 2.489 282 H HA 0.031 4.586 4.556 -0.001 0.000 0.293 282 H C 2.257 177.600 175.328 0.026 0.000 1.066 282 H CA 1.398 57.393 56.048 -0.089 0.000 1.305 282 H CB -0.668 29.003 29.762 -0.152 0.000 1.386 282 H HN 0.342 nan 8.280 nan 0.000 0.551 283 F N 1.302 120.962 119.950 -0.483 0.000 2.128 283 F HA 0.017 4.544 4.527 -0.001 0.000 0.295 283 F C 2.734 178.428 175.800 -0.178 0.000 1.100 283 F CA 0.545 58.298 58.000 -0.411 0.000 1.260 283 F CB -0.735 38.083 39.000 -0.303 0.000 1.009 283 F HN 0.109 nan 8.300 nan 0.000 0.476 284 L N -0.489 120.794 121.223 0.100 0.000 2.141 284 L HA -0.186 4.152 4.340 -0.002 0.000 0.209 284 L C 2.184 179.073 176.870 0.032 0.000 1.094 284 L CA 1.209 56.080 54.840 0.051 0.000 0.763 284 L CB -0.733 41.355 42.059 0.047 0.000 0.908 284 L HN 0.083 nan 8.230 nan 0.000 0.437 285 K N 0.610 121.031 120.400 0.035 0.000 2.057 285 K HA -0.068 4.251 4.320 -0.002 0.000 0.206 285 K C 2.321 178.936 176.600 0.026 0.000 1.050 285 K CA 1.269 57.575 56.287 0.031 0.000 0.935 285 K CB -0.287 32.239 32.500 0.042 0.000 0.715 285 K HN 0.247 nan 8.250 nan 0.000 0.439 286 A N 1.354 124.190 122.820 0.027 0.000 1.933 286 A HA -0.141 4.177 4.320 -0.002 0.000 0.218 286 A C 2.088 179.675 177.584 0.005 0.000 1.175 286 A CA 1.095 53.145 52.037 0.022 0.000 0.628 286 A CB -0.450 18.567 19.000 0.028 0.000 0.814 286 A HN 0.220 nan 8.150 nan 0.000 0.444 287 L N 0.535 121.757 121.223 -0.001 0.000 2.005 287 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 287 L C 2.735 179.601 176.870 -0.008 0.000 1.072 287 L CA 3.044 57.874 54.840 -0.015 0.000 0.744 287 L CB -1.157 40.888 42.059 -0.024 0.000 0.895 287 L HN 0.542 nan 8.230 nan 0.000 0.433 288 T N -4.090 110.464 114.554 -0.000 0.000 2.915 288 T HA -0.113 4.236 4.350 -0.002 0.000 0.269 288 T C 1.511 176.213 174.700 0.003 0.000 1.071 288 T CA 1.288 63.389 62.100 0.002 0.000 1.132 288 T CB -0.469 68.403 68.868 0.006 0.000 0.878 288 T HN 0.330 nan 8.240 nan 0.000 0.479 289 D N 1.949 122.352 120.400 0.006 0.000 2.202 289 D HA 0.048 4.687 4.640 -0.002 0.000 0.214 289 D C 1.913 178.215 176.300 0.004 0.000 0.967 289 D CA 1.517 55.522 54.000 0.007 0.000 0.871 289 D CB -0.148 40.659 40.800 0.012 0.000 1.020 289 D HN 0.614 nan 8.370 nan 0.000 0.474 290 S N -0.345 115.357 115.700 0.002 0.000 2.664 290 S HA 0.524 4.993 4.470 -0.002 0.000 0.245 290 S C 1.041 175.636 174.600 -0.008 0.000 1.019 290 S CA 0.022 58.222 58.200 -0.001 0.000 0.996 290 S CB 0.777 63.978 63.200 0.002 0.000 0.878 290 S HN 0.385 nan 8.310 nan 0.000 0.493 291 G N 2.543 111.336 108.800 -0.011 0.000 2.641 291 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.254 291 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.254 291 G C 0.383 175.265 174.900 -0.030 0.000 1.315 291 G CA 0.359 45.447 45.100 -0.019 0.000 0.907 291 G HN 0.347 nan 8.290 nan 0.000 0.572 292 E N 0.030 120.208 120.200 -0.036 0.000 2.085 292 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 292 E C 2.451 179.022 176.600 -0.048 0.000 0.994 292 E CA 1.775 58.145 56.400 -0.050 0.000 0.801 292 E CB -0.101 29.569 29.700 -0.049 0.000 0.743 292 E HN 0.581 nan 8.360 nan 0.000 0.453 293 E N -0.239 119.941 120.200 -0.033 0.000 2.077 293 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 293 E C 2.006 178.591 176.600 -0.024 0.000 0.989 293 E CA 1.214 57.598 56.400 -0.027 0.000 0.800 293 E CB -0.532 29.157 29.700 -0.018 0.000 0.746 293 E HN 0.344 nan 8.360 nan 0.000 0.452 294 G N 0.793 109.581 108.800 -0.019 0.000 2.404 294 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.215 294 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.215 294 G C 1.509 176.399 174.900 -0.017 0.000 1.174 294 G CA 0.764 45.858 45.100 -0.009 0.000 0.780 294 G HN 0.223 nan 8.290 nan 0.000 0.537 295 L N 0.568 121.767 121.223 -0.040 0.000 2.012 295 L HA 0.031 4.370 4.340 -0.002 0.000 0.210 295 L C 2.592 179.396 176.870 -0.110 0.000 1.073 295 L CA 1.509 56.301 54.840 -0.080 0.000 0.748 295 L CB -0.652 41.336 42.059 -0.119 0.000 0.891 295 L HN 0.221 nan 8.230 nan 0.000 0.431 296 L N -0.774 120.391 121.223 -0.096 0.000 2.042 296 L HA -0.264 4.075 4.340 -0.002 0.000 0.210 296 L C 2.555 179.396 176.870 -0.048 0.000 1.076 296 L CA 1.787 56.573 54.840 -0.090 0.000 0.749 296 L CB -0.274 41.745 42.059 -0.067 0.000 0.893 296 L HN 0.456 nan 8.230 nan 0.000 0.432 297 E N -0.612 119.575 120.200 -0.021 0.000 2.077 297 E HA -0.292 4.057 4.350 -0.002 0.000 0.193 297 E C 1.951 178.572 176.600 0.036 0.000 0.989 297 E CA 1.256 57.660 56.400 0.006 0.000 0.800 297 E CB 0.029 29.736 29.700 0.011 0.000 0.746 297 E HN 0.356 nan 8.360 nan 0.000 0.452 298 E N 1.162 121.393 120.200 0.051 0.000 2.110 298 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 298 E C 1.805 178.532 176.600 0.211 0.000 0.988 298 E CA 0.950 57.430 56.400 0.132 0.000 0.804 298 E CB -0.155 29.634 29.700 0.147 0.000 0.745 298 E HN 0.256 nan 8.360 nan 0.000 0.458 299 I N 0.160 120.792 120.570 0.103 0.000 2.252 299 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 299 I C 2.451 178.622 176.117 0.090 0.000 1.102 299 I CA 1.206 62.554 61.300 0.081 0.000 1.385 299 I CB -0.278 37.598 38.000 -0.207 0.000 1.064 299 I HN 0.167 nan 8.210 nan 0.000 0.414 300 Q N 0.103 119.928 119.800 0.041 0.000 2.124 300 Q HA -0.220 4.118 4.340 -0.002 0.000 0.202 300 Q C 2.222 178.257 176.000 0.059 0.000 0.977 300 Q CA 1.298 57.124 55.803 0.038 0.000 0.850 300 Q CB -0.155 28.593 28.738 0.016 0.000 0.901 300 Q HN 0.344 nan 8.270 nan 0.000 0.429 301 L N 0.652 121.920 121.223 0.075 0.000 2.027 301 L HA -0.122 4.217 4.340 -0.002 0.000 0.206 301 L C 2.008 178.931 176.870 0.087 0.000 1.074 301 L CA 1.485 56.370 54.840 0.074 0.000 0.745 301 L CB -0.491 41.615 42.059 0.078 0.000 0.898 301 L HN 0.253 nan 8.230 nan 0.000 0.433 302 I N -1.399 119.252 120.570 0.135 0.000 2.394 302 I HA -0.288 3.880 4.170 -0.002 0.000 0.251 302 I C 2.158 178.334 176.117 0.097 0.000 1.136 302 I CA 1.096 62.470 61.300 0.123 0.000 1.425 302 I CB 0.074 38.186 38.000 0.186 0.000 1.079 302 I HN 0.276 nan 8.210 nan 0.000 0.425 303 L N 0.284 121.569 121.223 0.102 0.000 2.093 303 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 303 L C 2.511 179.411 176.870 0.051 0.000 1.085 303 L CA 0.956 55.842 54.840 0.076 0.000 0.755 303 L CB -0.702 41.398 42.059 0.068 0.000 0.904 303 L HN 0.229 nan 8.230 nan 0.000 0.435 304 E N 0.264 120.491 120.200 0.046 0.000 2.107 304 E HA -0.175 4.173 4.350 -0.002 0.000 0.191 304 E C 2.034 178.649 176.600 0.026 0.000 0.982 304 E CA 0.875 57.294 56.400 0.031 0.000 0.809 304 E CB -0.033 29.684 29.700 0.028 0.000 0.756 304 E HN 0.533 nan 8.360 nan 0.000 0.459 305 E N 0.589 120.808 120.200 0.031 0.000 2.110 305 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 305 E C 2.055 178.665 176.600 0.016 0.000 0.988 305 E CA 0.555 56.968 56.400 0.022 0.000 0.804 305 E CB -0.068 29.646 29.700 0.023 0.000 0.745 305 E HN 0.032 nan 8.360 nan 0.000 0.458 306 L N 1.577 122.815 121.223 0.025 0.000 2.056 306 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 306 L C 1.751 178.624 176.870 0.005 0.000 1.078 306 L CA 1.846 56.698 54.840 0.020 0.000 0.749 306 L CB -0.143 41.938 42.059 0.037 0.000 0.901 306 L HN -0.123 nan 8.230 nan 0.000 0.433 307 K N -0.837 119.570 120.400 0.011 0.000 2.152 307 K HA -0.193 4.126 4.320 -0.002 0.000 0.206 307 K C 2.041 178.635 176.600 -0.010 0.000 1.048 307 K CA 1.517 57.805 56.287 0.002 0.000 0.933 307 K CB -0.376 32.129 32.500 0.009 0.000 0.721 307 K HN 0.237 nan 8.250 nan 0.000 0.447 308 L N 1.305 122.524 121.223 -0.006 0.000 2.017 308 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 308 L C 1.957 178.810 176.870 -0.028 0.000 1.073 308 L CA 1.494 56.327 54.840 -0.011 0.000 0.745 308 L CB -0.175 41.883 42.059 -0.002 0.000 0.894 308 L HN 0.130 nan 8.230 nan 0.000 0.432 309 I N -1.387 119.161 120.570 -0.037 0.000 2.226 309 I HA -0.351 3.818 4.170 -0.002 0.000 0.245 309 I C 2.403 178.444 176.117 -0.126 0.000 1.100 309 I CA 1.537 62.790 61.300 -0.078 0.000 1.374 309 I CB -0.236 37.719 38.000 -0.075 0.000 1.057 309 I HN 0.281 nan 8.210 nan 0.000 0.413 310 M N -0.275 119.267 119.600 -0.097 0.000 2.159 310 M HA -0.176 4.302 4.480 -0.002 0.000 0.263 310 M C 2.308 178.559 176.300 -0.080 0.000 1.063 310 M CA 1.802 57.041 55.300 -0.101 0.000 1.110 310 M CB -0.619 31.948 32.600 -0.054 0.000 1.374 310 M HN 0.218 nan 8.290 nan 0.000 0.411 311 T N 0.345 114.867 114.554 -0.053 0.000 2.684 311 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 311 T C 1.826 176.497 174.700 -0.047 0.000 1.036 311 T CA 1.460 63.537 62.100 -0.039 0.000 1.148 311 T CB -0.344 68.510 68.868 -0.023 0.000 0.863 311 T HN 0.157 nan 8.240 nan 0.000 0.436 312 V N 1.273 121.157 119.914 -0.050 0.000 2.626 312 V HA -0.027 4.092 4.120 -0.002 0.000 0.252 312 V C 2.215 178.265 176.094 -0.074 0.000 1.067 312 V CA 1.271 63.548 62.300 -0.038 0.000 1.081 312 V CB -0.573 31.244 31.823 -0.009 0.000 0.686 312 V HN 0.455 nan 8.190 nan 0.000 0.468 313 L N 0.178 121.327 121.223 -0.124 0.000 2.558 313 L HA 0.268 4.607 4.340 -0.002 0.000 0.225 313 L C 1.768 178.575 176.870 -0.104 0.000 1.128 313 L CA 0.824 55.571 54.840 -0.155 0.000 0.868 313 L CB -0.480 41.408 42.059 -0.284 0.000 1.006 313 L HN 0.526 nan 8.230 nan 0.000 0.454 314 G N 0.595 109.346 108.800 -0.081 0.000 2.160 314 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.251 314 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.251 314 G C 0.287 175.160 174.900 -0.046 0.000 1.008 314 G CA 0.157 45.224 45.100 -0.056 0.000 0.724 314 G HN 0.480 nan 8.290 nan 0.000 0.514 315 A N -0.042 122.745 122.820 -0.056 0.000 2.316 315 A HA 0.732 5.051 4.320 -0.002 0.000 0.311 315 A C 1.172 178.742 177.584 -0.024 0.000 1.339 315 A CA 0.526 52.541 52.037 -0.037 0.000 0.960 315 A CB 0.367 19.337 19.000 -0.050 0.000 1.152 315 A HN 0.467 nan 8.150 nan 0.000 0.547 316 R N 1.654 122.147 120.500 -0.012 0.000 2.153 316 R HA -0.022 4.317 4.340 -0.002 0.000 0.218 316 R C 0.606 176.908 176.300 0.002 0.000 1.072 316 R CA 1.747 57.843 56.100 -0.006 0.000 0.990 316 R CB 0.123 30.421 30.300 -0.003 0.000 0.889 316 R HN 0.801 nan 8.270 nan 0.000 0.452 317 T N -3.805 110.753 114.554 0.008 0.000 2.864 317 T HA 0.271 4.620 4.350 -0.002 0.000 0.289 317 T C 1.109 175.824 174.700 0.025 0.000 1.082 317 T CA -1.001 61.109 62.100 0.017 0.000 1.009 317 T CB 1.099 69.979 68.868 0.019 0.000 1.234 317 T HN -0.224 nan 8.240 nan 0.000 0.526 318 I N 0.931 121.522 120.570 0.036 0.000 2.226 318 I HA -0.096 4.073 4.170 -0.002 0.000 0.245 318 I C 3.013 179.162 176.117 0.053 0.000 1.100 318 I CA 1.923 63.252 61.300 0.050 0.000 1.374 318 I CB -1.888 36.147 38.000 0.059 0.000 1.057 318 I HN 0.918 nan 8.210 nan 0.000 0.413 319 A N 0.462 123.308 122.820 0.043 0.000 1.940 319 A HA -0.225 4.094 4.320 -0.002 0.000 0.219 319 A C 1.983 179.592 177.584 0.041 0.000 1.176 319 A CA 1.969 54.031 52.037 0.041 0.000 0.631 319 A CB -0.533 18.486 19.000 0.030 0.000 0.814 319 A HN 0.366 nan 8.150 nan 0.000 0.446 320 D N -0.648 119.772 120.400 0.034 0.000 2.123 320 D HA -0.085 4.554 4.640 -0.002 0.000 0.200 320 D C 1.819 178.147 176.300 0.046 0.000 0.976 320 D CA 0.992 55.011 54.000 0.030 0.000 0.831 320 D CB -0.353 40.456 40.800 0.014 0.000 0.974 320 D HN 0.344 nan 8.370 nan 0.000 0.469 321 L N 1.167 122.419 121.223 0.049 0.000 2.083 321 L HA -0.140 4.199 4.340 -0.002 0.000 0.209 321 L C 1.874 178.825 176.870 0.136 0.000 1.083 321 L CA 1.640 56.525 54.840 0.074 0.000 0.752 321 L CB -0.528 41.569 42.059 0.062 0.000 0.899 321 L HN -0.025 nan 8.230 nan 0.000 0.433 322 Q N -0.717 119.151 119.800 0.112 0.000 2.500 322 Q HA -0.146 4.193 4.340 -0.002 0.000 0.213 322 Q C 1.079 177.151 176.000 0.119 0.000 0.974 322 Q CA 0.980 56.858 55.803 0.126 0.000 0.918 322 Q CB 0.045 28.840 28.738 0.095 0.000 0.980 322 Q HN 0.505 nan 8.270 nan 0.000 0.505 323 K N -0.370 120.091 120.400 0.102 0.000 2.438 323 K HA 0.276 4.594 4.320 -0.002 0.000 0.205 323 K C -0.300 176.368 176.600 0.114 0.000 1.033 323 K CA -0.283 56.052 56.287 0.080 0.000 1.089 323 K CB 1.222 33.747 32.500 0.040 0.000 0.857 323 K HN -0.022 nan 8.250 nan 0.000 0.522 324 A N 3.054 125.977 122.820 0.171 0.000 2.524 324 A HA 0.198 4.517 4.320 -0.002 0.000 0.250 324 A C -2.374 175.371 177.584 0.268 0.000 1.078 324 A CA -0.968 51.194 52.037 0.208 0.000 0.761 324 A CB -0.284 18.872 19.000 0.260 0.000 1.012 324 A HN -0.033 nan 8.150 nan 0.000 0.500 325 P HA 0.349 nan 4.420 nan 0.000 0.268 325 P C -0.858 176.584 177.300 0.237 0.000 1.204 325 P CA 0.319 63.533 63.100 0.190 0.000 0.768 325 P CB 0.500 32.277 31.700 0.128 0.000 0.842 326 L N 1.006 122.336 121.223 0.179 0.000 2.568 326 L HA 0.754 5.093 4.340 -0.002 0.000 0.257 326 L C -1.349 175.552 176.870 0.051 0.000 1.024 326 L CA -1.066 53.818 54.840 0.073 0.000 0.854 326 L CB 1.321 43.308 42.059 -0.120 0.000 1.460 326 L HN -0.009 nan 8.230 nan 0.000 0.409 327 V N 1.899 121.809 119.914 -0.008 0.000 2.495 327 V HA 0.569 4.688 4.120 -0.002 0.000 0.298 327 V C -0.156 175.910 176.094 -0.046 0.000 1.031 327 V CA -0.302 62.001 62.300 0.004 0.000 0.871 327 V CB 1.721 33.550 31.823 0.010 0.000 0.988 327 V HN 0.654 nan 8.190 nan 0.000 0.432 328 I N 5.661 126.225 120.570 -0.011 0.000 2.336 328 I HA 0.516 4.685 4.170 -0.002 0.000 0.292 328 I C 0.156 176.307 176.117 0.057 0.000 0.991 328 I CA -0.338 60.955 61.300 -0.012 0.000 1.227 328 I CB 1.326 39.314 38.000 -0.020 0.000 1.366 328 I HN 0.744 nan 8.210 nan 0.000 0.466 329 K N 4.093 124.507 120.400 0.022 0.000 2.208 329 K HA 0.889 5.208 4.320 -0.002 0.000 0.241 329 K C 0.450 177.093 176.600 0.071 0.000 1.087 329 K CA -0.490 55.800 56.287 0.005 0.000 0.883 329 K CB 1.060 33.533 32.500 -0.046 0.000 1.360 329 K HN 0.628 nan 8.250 nan 0.000 0.496 330 G N 0.856 109.686 108.800 0.049 0.000 2.574 330 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.282 330 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.282 330 G C 0.650 175.637 174.900 0.145 0.000 1.257 330 G CA 0.719 45.863 45.100 0.072 0.000 0.956 330 G HN 0.818 nan 8.290 nan 0.000 0.560 331 E N -0.690 119.575 120.200 0.109 0.000 2.085 331 E HA -0.119 4.229 4.350 -0.002 0.000 0.194 331 E C 2.823 179.541 176.600 0.197 0.000 0.994 331 E CA 1.795 58.285 56.400 0.149 0.000 0.801 331 E CB -0.330 29.420 29.700 0.083 0.000 0.743 331 E HN 0.524 nan 8.360 nan 0.000 0.453 332 T N 0.219 114.845 114.554 0.121 0.000 2.746 332 T HA -0.198 4.151 4.350 -0.002 0.000 0.267 332 T C 1.716 176.513 174.700 0.160 0.000 1.039 332 T CA 1.292 63.453 62.100 0.102 0.000 1.142 332 T CB -0.350 68.525 68.868 0.011 0.000 0.866 332 T HN 0.329 nan 8.240 nan 0.000 0.444 333 H N 0.468 119.587 119.070 0.082 0.000 2.353 333 H HA -0.153 4.402 4.556 -0.002 0.000 0.300 333 H C 2.411 177.798 175.328 0.099 0.000 1.090 333 H CA 2.215 58.306 56.048 0.073 0.000 1.327 333 H CB -0.325 29.468 29.762 0.052 0.000 1.383 333 H HN 0.488 nan 8.280 nan 0.000 0.508 334 H N 0.258 119.424 119.070 0.160 0.000 2.321 334 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 334 H C 2.535 177.887 175.328 0.040 0.000 1.087 334 H CA 2.277 58.383 56.048 0.097 0.000 1.319 334 H CB -0.781 29.058 29.762 0.128 0.000 1.379 334 H HN 0.490 nan 8.280 nan 0.000 0.501 335 W N 1.279 122.532 121.300 -0.080 0.000 2.317 335 W HA -0.254 4.404 4.660 -0.003 0.000 0.318 335 W C 1.724 178.138 176.519 -0.176 0.000 1.227 335 W CA 1.894 59.171 57.345 -0.114 0.000 1.269 335 W CB -0.723 28.717 29.460 -0.032 0.000 1.155 335 W HN 0.332 nan 8.180 nan 0.000 0.484 336 L N 0.395 121.667 121.223 0.082 0.000 2.083 336 L HA -0.232 4.107 4.340 -0.002 0.000 0.209 336 L C 2.502 179.248 176.870 -0.207 0.000 1.083 336 L CA 1.847 56.672 54.840 -0.024 0.000 0.752 336 L CB -1.322 40.749 42.059 0.021 0.000 0.899 336 L HN -0.101 nan 8.230 nan 0.000 0.433 337 T N -1.034 113.329 114.554 -0.319 0.000 2.708 337 T HA -0.151 4.197 4.350 -0.002 0.000 0.266 337 T C 1.805 176.318 174.700 -0.311 0.000 1.037 337 T CA 1.111 63.018 62.100 -0.321 0.000 1.146 337 T CB -0.124 68.525 68.868 -0.365 0.000 0.865 337 T HN 0.253 nan 8.240 nan 0.000 0.435 338 E N 1.106 121.043 120.200 -0.438 0.000 2.110 338 E HA -0.037 4.312 4.350 -0.002 0.000 0.193 338 E C 2.227 178.607 176.600 -0.367 0.000 0.988 338 E CA 0.717 56.867 56.400 -0.416 0.000 0.804 338 E CB -0.139 29.242 29.700 -0.530 0.000 0.745 338 E HN 0.298 nan 8.360 nan 0.000 0.458 339 R N -0.301 119.947 120.500 -0.420 0.000 2.323 339 R HA 0.041 4.380 4.340 -0.002 0.000 0.198 339 R C 1.049 177.236 176.300 -0.188 0.000 0.988 339 R CA 0.673 56.572 56.100 -0.334 0.000 1.041 339 R CB -0.055 30.019 30.300 -0.376 0.000 0.926 339 R HN 0.274 nan 8.270 nan 0.000 0.476 340 G N 0.730 109.427 108.800 -0.172 0.000 2.143 340 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.248 340 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.248 340 G C 0.074 174.926 174.900 -0.079 0.000 0.991 340 G CA 0.211 45.242 45.100 -0.114 0.000 0.689 340 G HN 0.163 nan 8.290 nan 0.000 0.522 341 V N 0.605 120.475 119.914 -0.072 0.000 2.407 341 V HA 0.347 4.465 4.120 -0.002 0.000 0.278 341 V C 0.778 176.864 176.094 -0.013 0.000 1.037 341 V CA -0.459 61.831 62.300 -0.018 0.000 0.900 341 V CB 1.442 33.285 31.823 0.034 0.000 0.983 341 V HN 0.493 nan 8.190 nan 0.000 0.459 342 N N 3.063 121.767 118.700 0.008 0.000 2.452 342 N HA 0.034 4.773 4.740 -0.002 0.000 0.266 342 N C 1.226 176.794 175.510 0.098 0.000 1.209 342 N CA 0.591 53.654 53.050 0.022 0.000 0.929 342 N CB 1.007 39.498 38.487 0.006 0.000 1.063 342 N HN 0.851 nan 8.380 nan 0.000 0.472 343 T N -0.956 113.654 114.554 0.093 0.000 3.039 343 T HA -0.047 4.302 4.350 -0.002 0.000 0.250 343 T C 1.840 176.678 174.700 0.230 0.000 1.052 343 T CA 0.613 62.824 62.100 0.185 0.000 1.125 343 T CB -0.435 68.488 68.868 0.092 0.000 0.908 343 T HN 0.471 nan 8.240 nan 0.000 0.473 344 S N 2.644 118.435 115.700 0.151 0.000 2.447 344 S HA -0.128 4.340 4.470 -0.002 0.000 0.233 344 S C 2.282 176.943 174.600 0.102 0.000 1.006 344 S CA 1.152 59.428 58.200 0.125 0.000 0.957 344 S CB -1.004 62.248 63.200 0.087 0.000 0.773 344 S HN 0.735 nan 8.310 nan 0.000 0.507 345 S N 0.681 116.422 115.700 0.069 0.000 2.399 345 S HA -0.132 4.337 4.470 -0.002 0.000 0.231 345 S C 1.615 176.194 174.600 -0.035 0.000 1.022 345 S CA 0.814 59.003 58.200 -0.018 0.000 0.983 345 S CB -1.082 62.058 63.200 -0.100 0.000 0.803 345 S HN 0.578 nan 8.310 nan 0.000 0.480 346 Y N 2.508 122.825 120.300 0.029 0.000 2.293 346 Y HA 0.007 4.557 4.550 -0.001 0.000 0.291 346 Y C 2.857 178.780 175.900 0.038 0.000 1.137 346 Y CA 1.319 59.439 58.100 0.032 0.000 1.202 346 Y CB -0.272 38.203 38.460 0.025 0.000 0.990 346 Y HN 0.327 nan 8.280 nan 0.000 0.537 347 S N -1.576 114.237 115.700 0.188 0.000 2.486 347 S HA 0.001 4.470 4.470 -0.002 0.000 0.220 347 S C 1.600 176.251 174.600 0.085 0.000 1.011 347 S CA 0.734 59.010 58.200 0.127 0.000 0.921 347 S CB 0.112 63.375 63.200 0.106 0.000 0.785 347 S HN 0.182 nan 8.310 nan 0.000 0.517 348 V N 2.633 122.586 119.914 0.064 0.000 3.621 348 V HA 0.146 4.265 4.120 -0.002 0.000 0.285 348 V C 1.156 177.266 176.094 0.026 0.000 1.346 348 V CA -0.125 62.199 62.300 0.040 0.000 1.104 348 V CB -0.763 31.077 31.823 0.028 0.000 0.913 348 V HN 0.448 nan 8.190 nan 0.000 0.432 349 R N 0.000 120.515 120.500 0.025 0.000 2.786 349 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 349 R CA 0.000 56.105 56.100 0.008 0.000 0.921 349 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535