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 1a8e_1_A DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL DAGLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVKHSTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFKDSAHGF DATA SEQUENCE LKVPPRMDAK MYLGYEYVTA IRNLREGTc 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.307 176.300 0.012 0.000 2.045 3 D CA 0.000 54.006 54.000 0.009 0.000 0.868 3 D CB 0.000 40.804 40.800 0.007 0.000 0.688 4 K N -0.045 120.357 120.400 0.004 0.000 10.695 4 K HA -0.007 4.313 4.320 -0.000 0.000 1.183 4 K C -1.326 175.276 176.600 0.004 0.000 0.894 4 K CA -0.538 55.751 56.287 0.003 0.000 0.695 4 K CB -0.522 31.982 32.500 0.008 0.000 1.312 4 K HN 0.381 nan 8.250 nan 0.000 0.472 5 T N 1.545 116.101 114.554 0.004 0.000 2.845 5 T HA 0.451 4.801 4.350 -0.000 0.000 0.288 5 T C -0.583 174.133 174.700 0.027 0.000 0.980 5 T CA -0.631 61.471 62.100 0.005 0.000 1.071 5 T CB 1.063 69.929 68.868 -0.003 0.000 0.941 5 T HN 0.232 nan 8.240 nan 0.000 0.487 6 V N 4.946 124.889 119.914 0.049 0.000 2.370 6 V HA 0.369 4.489 4.120 -0.000 0.000 0.283 6 V C 0.326 176.489 176.094 0.115 0.000 1.023 6 V CA -0.899 61.458 62.300 0.095 0.000 0.857 6 V CB 1.179 33.108 31.823 0.177 0.000 0.985 6 V HN 0.738 nan 8.190 nan 0.000 0.443 7 R N 4.640 125.181 120.500 0.070 0.000 2.248 7 R HA 0.193 4.533 4.340 -0.000 0.000 0.337 7 R C -0.509 175.831 176.300 0.068 0.000 1.106 7 R CA -0.275 55.865 56.100 0.066 0.000 0.959 7 R CB 0.764 31.072 30.300 0.013 0.000 1.075 7 R HN 0.690 nan 8.270 nan 0.000 0.480 8 W N 4.293 125.613 121.300 0.034 0.000 2.272 8 W HA 0.154 4.814 4.660 -0.000 0.000 0.318 8 W C -0.364 176.179 176.519 0.040 0.000 1.255 8 W CA -0.945 56.437 57.345 0.062 0.000 1.200 8 W CB 1.353 30.884 29.460 0.119 0.000 1.170 8 W HN 0.437 nan 8.180 nan 0.000 0.549 9 c N 6.530 125.020 118.600 -0.183 0.000 2.281 9 c HA 0.676 5.246 4.570 -0.000 0.000 0.336 9 c C 0.419 174.612 174.090 0.171 0.000 1.217 9 c CA -0.329 55.993 56.329 -0.012 0.000 1.730 9 c CB -1.264 41.181 42.510 -0.109 0.000 2.338 9 c HN 0.561 nan 8.230 nan 0.000 0.521 10 A N 5.491 128.423 122.820 0.187 0.000 2.290 10 A HA 0.641 4.961 4.320 -0.000 0.000 0.310 10 A C -0.424 177.216 177.584 0.092 0.000 1.202 10 A CA -0.316 51.828 52.037 0.178 0.000 0.837 10 A CB 0.716 19.804 19.000 0.147 0.000 1.139 10 A HN 0.796 nan 8.150 nan 0.000 0.509 11 V N 3.145 123.113 119.914 0.089 0.000 2.320 11 V HA 0.505 4.625 4.120 -0.000 0.000 0.265 11 V C 0.706 176.795 176.094 -0.009 0.000 1.048 11 V CA 0.852 63.174 62.300 0.037 0.000 0.865 11 V CB -0.484 31.374 31.823 0.058 0.000 1.043 11 V HN 1.386 nan 8.190 nan 0.000 0.474 12 S N 3.619 119.293 115.700 -0.042 0.000 3.845 12 S HA -0.161 4.309 4.470 -0.000 0.000 0.641 12 S C 1.376 175.914 174.600 -0.104 0.000 1.900 12 S CA 0.532 58.678 58.200 -0.091 0.000 2.062 12 S CB -0.156 62.962 63.200 -0.136 0.000 0.327 12 S HN 0.891 nan 8.310 nan 0.000 1.788 13 E N 0.678 120.755 120.200 -0.205 0.000 2.058 13 E HA -0.161 4.188 4.350 -0.000 0.000 0.194 13 E C 1.714 178.213 176.600 -0.169 0.000 0.997 13 E CA 2.491 58.753 56.400 -0.231 0.000 0.801 13 E CB -0.695 28.799 29.700 -0.344 0.000 0.746 13 E HN 0.849 nan 8.360 nan 0.000 0.450 14 H N 0.577 119.647 119.070 -0.000 0.000 2.357 14 H HA 0.027 4.583 4.556 -0.000 0.000 0.301 14 H C 2.169 177.515 175.328 0.032 0.000 1.082 14 H CA 1.148 57.209 56.048 0.022 0.000 1.342 14 H CB 0.087 29.889 29.762 0.066 0.000 1.389 14 H HN 0.192 nan 8.280 nan 0.000 0.511 15 E N 0.629 120.917 120.200 0.145 0.000 2.106 15 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 15 E C 2.466 179.115 176.600 0.081 0.000 0.984 15 E CA 0.628 57.096 56.400 0.113 0.000 0.806 15 E CB -0.058 29.708 29.700 0.109 0.000 0.750 15 E HN 0.496 nan 8.360 nan 0.000 0.458 16 A N 0.885 123.731 122.820 0.043 0.000 1.902 16 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 16 A C 2.366 179.953 177.584 0.005 0.000 1.181 16 A CA 1.807 53.859 52.037 0.025 0.000 0.623 16 A CB -0.741 18.252 19.000 -0.012 0.000 0.818 16 A HN 0.161 nan 8.150 nan 0.000 0.443 17 T N -0.523 114.012 114.554 -0.032 0.000 2.777 17 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 17 T C 1.990 176.666 174.700 -0.040 0.000 1.040 17 T CA 1.648 63.681 62.100 -0.111 0.000 1.141 17 T CB -0.149 68.536 68.868 -0.304 0.000 0.868 17 T HN 0.606 nan 8.240 nan 0.000 0.444 18 K N 0.199 120.633 120.400 0.058 0.000 2.097 18 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 18 K C 2.630 179.339 176.600 0.181 0.000 1.050 18 K CA 1.036 57.437 56.287 0.190 0.000 0.938 18 K CB -0.490 32.127 32.500 0.195 0.000 0.718 18 K HN 0.340 nan 8.250 nan 0.000 0.442 19 c N 1.803 120.478 118.600 0.125 0.000 2.429 19 c HA -0.122 4.448 4.570 -0.000 0.000 0.277 19 c C 2.968 177.115 174.090 0.095 0.000 1.262 19 c CA 1.632 58.052 56.329 0.152 0.000 1.733 19 c CB -0.891 41.703 42.510 0.141 0.000 2.010 19 c HN 0.686 nan 8.230 nan 0.000 0.483 20 Q N -0.096 119.724 119.800 0.035 0.000 2.124 20 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 20 Q C 2.074 178.036 176.000 -0.063 0.000 0.977 20 Q CA 2.302 58.091 55.803 -0.023 0.000 0.850 20 Q CB -0.402 28.318 28.738 -0.030 0.000 0.901 20 Q HN 0.623 nan 8.270 nan 0.000 0.429 21 S N 0.371 116.055 115.700 -0.027 0.000 2.402 21 S HA -0.066 4.404 4.470 -0.000 0.000 0.229 21 S C 1.320 175.684 174.600 -0.394 0.000 1.021 21 S CA 0.832 58.984 58.200 -0.080 0.000 0.974 21 S CB -0.384 62.888 63.200 0.121 0.000 0.800 21 S HN 0.503 nan 8.310 nan 0.000 0.484 22 F N 3.069 122.677 119.950 -0.570 0.000 2.134 22 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 22 F C 2.266 177.789 175.800 -0.461 0.000 1.097 22 F CA 1.227 58.782 58.000 -0.742 0.000 1.264 22 F CB -0.676 38.178 39.000 -0.243 0.000 1.001 22 F HN 0.054 nan 8.300 nan 0.000 0.479 23 R N 0.293 120.610 120.500 -0.305 0.000 2.073 23 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 23 R C 1.900 178.022 176.300 -0.296 0.000 1.134 23 R CA 2.084 57.978 56.100 -0.343 0.000 0.952 23 R CB -0.572 29.610 30.300 -0.198 0.000 0.850 23 R HN 0.207 nan 8.270 nan 0.000 0.433 24 D N -0.355 119.878 120.400 -0.278 0.000 2.117 24 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 24 D C 1.939 178.019 176.300 -0.366 0.000 0.982 24 D CA 1.123 54.941 54.000 -0.303 0.000 0.828 24 D CB -0.410 40.200 40.800 -0.318 0.000 0.967 24 D HN 0.437 nan 8.370 nan 0.000 0.464 25 H N -0.324 118.512 119.070 -0.390 0.000 2.389 25 H HA 0.021 4.577 4.556 -0.000 0.000 0.299 25 H C 2.115 177.353 175.328 -0.149 0.000 1.081 25 H CA 0.703 56.533 56.048 -0.363 0.000 1.345 25 H CB 0.128 29.423 29.762 -0.779 0.000 1.393 25 H HN 0.118 nan 8.280 nan 0.000 0.520 26 M N 0.669 120.203 119.600 -0.111 0.000 2.229 26 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 26 M C 2.094 178.348 176.300 -0.078 0.000 1.063 26 M CA 0.965 56.255 55.300 -0.017 0.000 1.114 26 M CB -0.546 31.939 32.600 -0.192 0.000 1.387 26 M HN 0.142 nan 8.290 nan 0.000 0.420 27 K N 0.286 120.611 120.400 -0.125 0.000 2.097 27 K HA -0.106 4.213 4.320 -0.000 0.000 0.206 27 K C 2.051 178.604 176.600 -0.077 0.000 1.049 27 K CA 1.749 57.971 56.287 -0.108 0.000 0.933 27 K CB -0.053 32.371 32.500 -0.126 0.000 0.717 27 K HN 0.378 nan 8.250 nan 0.000 0.442 28 S N -0.061 115.600 115.700 -0.064 0.000 2.481 28 S HA -0.064 4.405 4.470 -0.000 0.000 0.231 28 S C 1.797 176.388 174.600 -0.014 0.000 0.996 28 S CA 0.957 59.139 58.200 -0.031 0.000 0.942 28 S CB -0.059 63.132 63.200 -0.016 0.000 0.768 28 S HN 0.181 nan 8.310 nan 0.000 0.520 29 V N -2.375 117.514 119.914 -0.042 0.000 3.484 29 V HA 0.493 4.613 4.120 -0.000 0.000 0.252 29 V C 0.600 176.598 176.094 -0.160 0.000 1.282 29 V CA -0.564 61.655 62.300 -0.136 0.000 1.104 29 V CB -0.457 31.137 31.823 -0.383 0.000 0.868 29 V HN 0.271 nan 8.190 nan 0.000 0.457 30 I N 3.565 124.056 120.570 -0.131 0.000 2.581 30 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 30 I C -1.964 174.122 176.117 -0.051 0.000 1.047 30 I CA -2.379 58.868 61.300 -0.088 0.000 1.374 30 I CB 0.618 38.573 38.000 -0.076 0.000 1.423 30 I HN 0.228 nan 8.210 nan 0.000 0.549 31 P HA 0.141 nan 4.420 nan 0.000 0.276 31 P C 0.706 177.992 177.300 -0.023 0.000 1.261 31 P CA -0.315 62.774 63.100 -0.019 0.000 0.800 31 P CB 0.500 32.196 31.700 -0.006 0.000 1.066 32 S N -0.005 115.684 115.700 -0.019 0.000 2.419 32 S HA -0.218 4.252 4.470 -0.000 0.000 0.235 32 S C 0.940 175.531 174.600 -0.015 0.000 1.019 32 S CA 1.698 59.887 58.200 -0.020 0.000 0.982 32 S CB -1.290 61.901 63.200 -0.015 0.000 0.789 32 S HN 0.590 nan 8.310 nan 0.000 0.490 33 D N 0.973 121.368 120.400 -0.009 0.000 2.328 33 D HA 0.332 4.972 4.640 -0.000 0.000 0.221 33 D C 0.805 177.104 176.300 -0.003 0.000 1.072 33 D CA 0.152 54.150 54.000 -0.004 0.000 0.850 33 D CB -0.443 40.358 40.800 0.002 0.000 0.922 33 D HN 0.482 nan 8.370 nan 0.000 0.516 34 G N 0.560 109.354 108.800 -0.010 0.000 2.488 34 G HA2 0.531 4.491 3.960 -0.000 0.000 0.318 34 G HA3 0.531 4.491 3.960 -0.000 0.000 0.318 34 G C -2.644 172.245 174.900 -0.017 0.000 1.188 34 G CA -1.635 43.459 45.100 -0.010 0.000 0.944 34 G HN -0.043 nan 8.290 nan 0.000 0.495 35 P HA 0.236 nan 4.420 nan 0.000 0.275 35 P C -0.251 177.019 177.300 -0.050 0.000 1.228 35 P CA -0.176 62.914 63.100 -0.017 0.000 0.786 35 P CB 1.506 33.205 31.700 -0.001 0.000 0.927 36 S N 0.854 116.520 115.700 -0.056 0.000 2.667 36 S HA 0.689 5.158 4.470 -0.000 0.000 0.292 36 S C -0.723 173.812 174.600 -0.107 0.000 1.126 36 S CA -0.744 57.394 58.200 -0.104 0.000 0.881 36 S CB 1.099 64.246 63.200 -0.088 0.000 1.132 36 S HN 0.180 nan 8.310 nan 0.000 0.492 37 V N 0.830 120.636 119.914 -0.180 0.000 2.628 37 V HA 0.898 5.018 4.120 -0.000 0.000 0.306 37 V C 0.223 176.267 176.094 -0.084 0.000 1.045 37 V CA -0.419 61.790 62.300 -0.151 0.000 0.905 37 V CB 1.158 32.740 31.823 -0.401 0.000 0.997 37 V HN 1.301 nan 8.190 nan 0.000 0.436 38 A N 2.495 125.317 122.820 0.003 0.000 2.413 38 A HA 0.777 5.097 4.320 -0.000 0.000 0.307 38 A C -0.826 176.800 177.584 0.069 0.000 1.087 38 A CA -0.430 51.613 52.037 0.009 0.000 0.750 38 A CB 1.570 20.575 19.000 0.008 0.000 1.296 38 A HN 0.841 nan 8.150 nan 0.000 0.423 39 c N 1.351 119.985 118.600 0.056 0.000 2.322 39 c HA 0.659 5.229 4.570 -0.000 0.000 0.324 39 c C -0.030 174.100 174.090 0.067 0.000 1.284 39 c CA -0.571 55.817 56.329 0.098 0.000 1.606 39 c CB 0.422 42.980 42.510 0.079 0.000 2.251 39 c HN 0.568 nan 8.230 nan 0.000 0.502 40 V N 3.908 123.870 119.914 0.080 0.000 2.378 40 V HA 0.366 4.486 4.120 -0.000 0.000 0.288 40 V C 0.053 176.171 176.094 0.039 0.000 1.016 40 V CA -0.505 61.818 62.300 0.038 0.000 0.840 40 V CB 1.336 33.170 31.823 0.018 0.000 0.994 40 V HN 0.836 nan 8.190 nan 0.000 0.431 41 K N 5.440 125.851 120.400 0.019 0.000 2.227 41 K HA 0.517 4.837 4.320 -0.000 0.000 0.280 41 K C -0.436 176.159 176.600 -0.009 0.000 1.041 41 K CA -0.518 55.775 56.287 0.009 0.000 0.905 41 K CB 0.656 33.152 32.500 -0.006 0.000 1.068 41 K HN 0.473 nan 8.250 nan 0.000 0.470 42 K N 1.996 122.389 120.400 -0.012 0.000 2.378 42 K HA 0.395 4.715 4.320 -0.000 0.000 0.244 42 K C 0.110 176.686 176.600 -0.041 0.000 1.039 42 K CA -0.618 55.651 56.287 -0.030 0.000 0.863 42 K CB 1.729 34.208 32.500 -0.034 0.000 1.326 42 K HN 0.613 nan 8.250 nan 0.000 0.460 43 A N 0.133 122.920 122.820 -0.055 0.000 2.081 43 A HA 0.041 4.361 4.320 -0.000 0.000 0.214 43 A C 0.828 178.368 177.584 -0.074 0.000 1.158 43 A CA 1.281 53.278 52.037 -0.068 0.000 0.724 43 A CB 0.100 19.059 19.000 -0.067 0.000 0.826 43 A HN 0.573 nan 8.150 nan 0.000 0.463 44 S N -2.721 112.937 115.700 -0.070 0.000 2.625 44 S HA 0.415 4.885 4.470 -0.000 0.000 0.271 44 S C 0.646 175.216 174.600 -0.051 0.000 1.161 44 S CA 0.048 58.212 58.200 -0.060 0.000 0.820 44 S CB 0.135 63.268 63.200 -0.112 0.000 1.137 44 S HN 0.819 nan 8.310 nan 0.000 0.470 45 Y N 1.639 121.949 120.300 0.016 0.000 2.293 45 Y HA 0.145 4.695 4.550 -0.000 0.000 0.291 45 Y C 1.725 177.632 175.900 0.013 0.000 1.137 45 Y CA 1.322 59.443 58.100 0.033 0.000 1.202 45 Y CB -0.519 37.985 38.460 0.074 0.000 0.990 45 Y HN 0.466 nan 8.280 nan 0.000 0.537 46 L N 1.464 122.036 121.223 -1.085 0.000 2.141 46 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 46 L C 1.407 178.083 176.870 -0.322 0.000 1.094 46 L CA 1.668 56.043 54.840 -0.775 0.000 0.763 46 L CB -1.029 40.577 42.059 -0.756 0.000 0.908 46 L HN 0.253 nan 8.230 nan 0.000 0.437 47 D N -1.546 118.711 120.400 -0.238 0.000 2.224 47 D HA -0.127 4.512 4.640 -0.000 0.000 0.205 47 D C 2.314 178.555 176.300 -0.098 0.000 0.965 47 D CA 1.201 55.120 54.000 -0.135 0.000 0.852 47 D CB -0.302 40.437 40.800 -0.103 0.000 0.947 47 D HN 0.378 nan 8.370 nan 0.000 0.494 48 c N 0.418 118.967 118.600 -0.085 0.000 2.457 48 c HA 0.039 4.609 4.570 -0.000 0.000 0.278 48 c C 2.820 176.877 174.090 -0.055 0.000 1.309 48 c CA -0.140 56.158 56.329 -0.052 0.000 1.735 48 c CB -0.767 41.736 42.510 -0.011 0.000 1.992 48 c HN 0.323 nan 8.230 nan 0.000 0.493 49 I N 0.612 121.152 120.570 -0.050 0.000 2.226 49 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 49 I C 2.664 178.750 176.117 -0.053 0.000 1.100 49 I CA 1.317 62.598 61.300 -0.032 0.000 1.374 49 I CB -0.415 37.580 38.000 -0.008 0.000 1.057 49 I HN 0.327 nan 8.210 nan 0.000 0.413 50 R N 0.859 121.316 120.500 -0.070 0.000 2.075 50 R HA -0.040 4.299 4.340 -0.000 0.000 0.232 50 R C 2.338 178.604 176.300 -0.057 0.000 1.126 50 R CA 1.455 57.517 56.100 -0.064 0.000 0.963 50 R CB -0.957 29.301 30.300 -0.070 0.000 0.858 50 R HN 0.340 nan 8.270 nan 0.000 0.435 51 A N 1.367 124.151 122.820 -0.059 0.000 1.940 51 A HA -0.117 4.202 4.320 -0.000 0.000 0.219 51 A C 2.299 179.850 177.584 -0.055 0.000 1.176 51 A CA 1.224 53.228 52.037 -0.054 0.000 0.631 51 A CB -0.488 18.479 19.000 -0.054 0.000 0.814 51 A HN 0.193 nan 8.150 nan 0.000 0.446 52 I N -0.548 119.985 120.570 -0.062 0.000 2.286 52 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 52 I C 2.912 178.998 176.117 -0.051 0.000 1.104 52 I CA 0.899 62.160 61.300 -0.066 0.000 1.397 52 I CB -0.268 37.684 38.000 -0.081 0.000 1.072 52 I HN 0.337 nan 8.210 nan 0.000 0.417 53 A N 0.657 123.449 122.820 -0.048 0.000 1.972 53 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 53 A C 2.292 179.853 177.584 -0.039 0.000 1.169 53 A CA 1.681 53.692 52.037 -0.043 0.000 0.635 53 A CB -0.599 18.373 19.000 -0.045 0.000 0.810 53 A HN 0.414 nan 8.150 nan 0.000 0.446 54 A N -1.379 121.417 122.820 -0.040 0.000 2.278 54 A HA 0.296 4.616 4.320 -0.000 0.000 0.212 54 A C 0.890 178.455 177.584 -0.032 0.000 1.213 54 A CA 0.708 52.723 52.037 -0.035 0.000 0.840 54 A CB -0.537 18.441 19.000 -0.036 0.000 0.866 54 A HN 0.679 nan 8.150 nan 0.000 0.489 55 N N -0.721 117.959 118.700 -0.034 0.000 2.776 55 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 55 N C 0.432 175.925 175.510 -0.029 0.000 1.111 55 N CA 1.234 54.266 53.050 -0.030 0.000 0.711 55 N CB -1.136 37.337 38.487 -0.023 0.000 1.065 55 N HN 0.605 nan 8.380 nan 0.000 0.556 56 E N -1.407 118.772 120.200 -0.035 0.000 2.415 56 E HA 0.369 4.719 4.350 -0.000 0.000 0.197 56 E C 0.587 177.166 176.600 -0.035 0.000 1.007 56 E CA 0.925 57.306 56.400 -0.032 0.000 0.890 56 E CB 0.561 30.241 29.700 -0.033 0.000 0.891 56 E HN 0.525 nan 8.360 nan 0.000 0.496 57 A N 0.286 123.078 122.820 -0.047 0.000 2.588 57 A HA 0.470 4.790 4.320 -0.000 0.000 0.290 57 A C -0.664 176.871 177.584 -0.082 0.000 1.136 57 A CA -0.569 51.431 52.037 -0.062 0.000 0.681 57 A CB 1.043 19.995 19.000 -0.080 0.000 1.282 57 A HN -0.143 nan 8.150 nan 0.000 0.421 58 D N -0.751 119.579 120.400 -0.116 0.000 2.482 58 D HA 0.438 5.078 4.640 -0.000 0.000 0.251 58 D C 0.439 176.606 176.300 -0.221 0.000 1.073 58 D CA 1.335 55.260 54.000 -0.124 0.000 0.892 58 D CB 1.133 41.893 40.800 -0.067 0.000 1.202 58 D HN 0.850 nan 8.370 nan 0.000 0.496 59 A N 0.482 123.048 122.820 -0.424 0.000 2.572 59 A HA 0.669 4.989 4.320 -0.000 0.000 0.295 59 A C -1.559 175.408 177.584 -1.029 0.000 1.072 59 A CA -0.618 50.996 52.037 -0.705 0.000 0.691 59 A CB 2.446 20.870 19.000 -0.959 0.000 1.291 59 A HN -0.056 nan 8.150 nan 0.000 0.404 60 V N 0.415 119.907 119.914 -0.704 0.000 3.098 60 V HA 0.637 4.757 4.120 -0.000 0.000 0.294 60 V C -0.868 175.212 176.094 -0.023 0.000 1.351 60 V CA -0.238 61.830 62.300 -0.387 0.000 0.999 60 V CB 2.547 34.272 31.823 -0.164 0.000 1.104 60 V HN 1.139 nan 8.190 nan 0.000 0.438 61 T N 7.003 121.690 114.554 0.222 0.000 2.799 61 T HA 0.716 5.066 4.350 -0.000 0.000 0.286 61 T C -0.474 174.366 174.700 0.234 0.000 0.973 61 T CA -0.171 62.122 62.100 0.322 0.000 1.035 61 T CB 0.805 69.950 68.868 0.462 0.000 0.932 61 T HN 0.507 nan 8.240 nan 0.000 0.469 62 L N 1.989 123.325 121.223 0.188 0.000 2.354 62 L HA 0.506 4.846 4.340 -0.000 0.000 0.264 62 L C -0.009 176.794 176.870 -0.111 0.000 1.008 62 L CA -1.261 53.615 54.840 0.060 0.000 0.819 62 L CB 2.203 44.301 42.059 0.066 0.000 1.339 62 L HN 0.602 nan 8.230 nan 0.000 0.420 63 D N 0.557 120.697 120.400 -0.434 0.000 2.372 63 D HA 0.248 4.888 4.640 -0.000 0.000 0.243 63 D C 0.973 177.210 176.300 -0.105 0.000 1.121 63 D CA 0.355 53.867 54.000 -0.814 0.000 0.898 63 D CB 1.759 42.229 40.800 -0.549 0.000 1.202 63 D HN 0.609 nan 8.370 nan 0.000 0.428 64 A N 3.006 125.911 122.820 0.143 0.000 1.948 64 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 64 A C 2.095 179.895 177.584 0.360 0.000 1.177 64 A CA 1.867 54.104 52.037 0.334 0.000 0.636 64 A CB -1.243 17.999 19.000 0.404 0.000 0.815 64 A HN 0.729 nan 8.150 nan 0.000 0.449 65 G N -0.402 108.593 108.800 0.324 0.000 2.432 65 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 65 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 65 G C 1.432 176.433 174.900 0.168 0.000 1.135 65 G CA 0.982 46.234 45.100 0.253 0.000 0.767 65 G HN 0.475 nan 8.290 nan 0.000 0.550 66 L N 0.389 121.663 121.223 0.086 0.000 2.418 66 L HA 0.055 4.395 4.340 -0.000 0.000 0.218 66 L C 2.717 179.675 176.870 0.147 0.000 1.125 66 L CA -0.124 54.749 54.840 0.055 0.000 0.835 66 L CB -0.125 41.840 42.059 -0.156 0.000 0.953 66 L HN 0.037 nan 8.230 nan 0.000 0.454 67 V N -0.598 119.422 119.914 0.175 0.000 2.490 67 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 67 V C 2.253 178.485 176.094 0.229 0.000 1.061 67 V CA 1.748 64.167 62.300 0.198 0.000 1.064 67 V CB -0.633 31.330 31.823 0.234 0.000 0.670 67 V HN 0.425 nan 8.190 nan 0.000 0.461 68 Y N 1.616 121.991 120.300 0.126 0.000 2.145 68 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 68 Y C 2.324 178.347 175.900 0.205 0.000 1.145 68 Y CA 2.015 60.180 58.100 0.108 0.000 1.148 68 Y CB -0.356 38.109 38.460 0.008 0.000 0.981 68 Y HN 0.314 nan 8.280 nan 0.000 0.507 69 D N 0.102 120.592 120.400 0.150 0.000 2.144 69 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 69 D C 2.239 178.564 176.300 0.042 0.000 0.984 69 D CA 1.492 55.538 54.000 0.077 0.000 0.834 69 D CB -0.603 40.306 40.800 0.182 0.000 0.955 69 D HN 0.475 nan 8.370 nan 0.000 0.465 70 A N 0.031 122.911 122.820 0.100 0.000 2.015 70 A HA -0.181 4.138 4.320 -0.000 0.000 0.219 70 A C 2.091 179.705 177.584 0.049 0.000 1.163 70 A CA 1.119 53.203 52.037 0.079 0.000 0.646 70 A CB -0.905 18.159 19.000 0.106 0.000 0.806 70 A HN 0.447 nan 8.150 nan 0.000 0.448 71 Y N 0.560 120.809 120.300 -0.085 0.000 2.314 71 Y HA 0.194 4.744 4.550 -0.000 0.000 0.293 71 Y C 0.558 176.377 175.900 -0.135 0.000 1.129 71 Y CA 0.068 58.108 58.100 -0.100 0.000 1.201 71 Y CB -0.373 38.020 38.460 -0.112 0.000 0.999 71 Y HN 0.155 nan 8.280 nan 0.000 0.541 72 L N 1.873 122.866 121.223 -0.383 0.000 2.499 72 L HA 0.168 4.508 4.340 -0.000 0.000 0.281 72 L C 0.817 177.500 176.870 -0.311 0.000 1.234 72 L CA -0.037 54.532 54.840 -0.452 0.000 0.839 72 L CB -0.051 41.861 42.059 -0.246 0.000 1.104 72 L HN 0.277 nan 8.230 nan 0.000 0.500 73 A N 3.721 126.372 122.820 -0.281 0.000 2.407 73 A HA 0.412 4.732 4.320 -0.000 0.000 0.248 73 A C -1.446 176.067 177.584 -0.118 0.000 1.082 73 A CA -0.913 51.017 52.037 -0.178 0.000 0.785 73 A CB -0.157 18.753 19.000 -0.150 0.000 1.020 73 A HN 0.705 nan 8.150 nan 0.000 0.489 74 P HA 0.126 nan 4.420 nan 0.000 0.254 74 P C -0.058 177.191 177.300 -0.086 0.000 1.494 74 P CA 0.079 63.127 63.100 -0.086 0.000 0.961 74 P CB -0.004 31.659 31.700 -0.062 0.000 1.493 75 N N 1.257 119.899 118.700 -0.097 0.000 2.220 75 N HA -0.077 4.663 4.740 -0.000 0.000 0.182 75 N C 0.105 175.564 175.510 -0.084 0.000 1.023 75 N CA 0.442 53.445 53.050 -0.078 0.000 0.856 75 N CB -0.736 37.714 38.487 -0.061 0.000 0.997 75 N HN 0.018 nan 8.380 nan 0.000 0.429 76 N N 0.295 118.918 118.700 -0.129 0.000 2.714 76 N HA -0.165 4.575 4.740 -0.000 0.000 0.252 76 N C -1.225 174.259 175.510 -0.043 0.000 1.014 76 N CA 0.093 53.066 53.050 -0.128 0.000 0.735 76 N CB -1.309 37.102 38.487 -0.126 0.000 0.924 76 N HN 0.272 nan 8.380 nan 0.000 0.540 77 L N -0.025 121.192 121.223 -0.010 0.000 2.439 77 L HA 0.402 4.742 4.340 -0.000 0.000 0.261 77 L C 0.888 177.794 176.870 0.061 0.000 1.153 77 L CA -0.360 54.490 54.840 0.016 0.000 0.808 77 L CB 0.867 42.935 42.059 0.014 0.000 1.126 77 L HN 0.253 nan 8.230 nan 0.000 0.460 78 K N 1.122 121.549 120.400 0.045 0.000 2.395 78 K HA 0.629 4.949 4.320 -0.000 0.000 0.247 78 K C -2.866 173.742 176.600 0.014 0.000 0.973 78 K CA -2.046 54.275 56.287 0.057 0.000 0.828 78 K CB 1.809 34.342 32.500 0.055 0.000 1.272 78 K HN 0.163 nan 8.250 nan 0.000 0.439 79 P HA -0.002 nan 4.420 nan 0.000 0.281 79 P C 0.391 177.638 177.300 -0.089 0.000 1.252 79 P CA -0.543 62.485 63.100 -0.119 0.000 0.778 79 P CB 1.387 32.869 31.700 -0.363 0.000 0.895 80 V N 1.484 121.373 119.914 -0.042 0.000 3.371 80 V HA 0.272 4.392 4.120 -0.000 0.000 0.246 80 V C 0.392 176.503 176.094 0.028 0.000 1.303 80 V CA 0.367 62.667 62.300 -0.000 0.000 1.156 80 V CB 0.406 32.253 31.823 0.041 0.000 0.929 80 V HN 0.186 nan 8.190 nan 0.000 0.459 81 V N 1.100 121.062 119.914 0.080 0.000 2.760 81 V HA 0.908 5.028 4.120 -0.000 0.000 0.309 81 V C -0.154 176.065 176.094 0.209 0.000 1.077 81 V CA -0.117 62.285 62.300 0.170 0.000 0.910 81 V CB 1.459 33.436 31.823 0.257 0.000 1.008 81 V HN 0.622 nan 8.190 nan 0.000 0.424 82 A N 3.182 126.169 122.820 0.279 0.000 2.340 82 A HA 0.800 5.120 4.320 -0.000 0.000 0.331 82 A C -0.251 177.596 177.584 0.438 0.000 1.140 82 A CA -0.622 51.617 52.037 0.338 0.000 0.801 82 A CB 0.881 20.086 19.000 0.341 0.000 1.234 82 A HN 0.835 nan 8.150 nan 0.000 0.469 83 E N -0.005 120.413 120.200 0.363 0.000 2.374 83 E HA 0.478 4.828 4.350 -0.000 0.000 0.260 83 E C -1.006 175.467 176.600 -0.213 0.000 1.101 83 E CA 0.065 56.510 56.400 0.074 0.000 0.907 83 E CB 0.937 30.617 29.700 -0.033 0.000 1.014 83 E HN 0.548 nan 8.360 nan 0.000 0.427 84 F N -0.277 119.320 119.950 -0.588 0.000 2.588 84 F HA 0.587 5.114 4.527 -0.000 0.000 0.314 84 F C -1.400 173.833 175.800 -0.945 0.000 1.069 84 F CA -0.969 56.628 58.000 -0.671 0.000 0.931 84 F CB 0.654 39.491 39.000 -0.271 0.000 1.260 84 F HN 0.284 nan 8.300 nan 0.000 0.465 85 Y N 0.605 120.926 120.300 0.034 0.000 2.753 85 Y HA 0.809 5.359 4.550 -0.000 0.000 0.324 85 Y C 1.146 176.979 175.900 -0.112 0.000 1.147 85 Y CA -0.571 57.467 58.100 -0.104 0.000 1.173 85 Y CB 1.056 39.416 38.460 -0.166 0.000 1.361 85 Y HN 1.043 nan 8.280 nan 0.000 0.545 86 G N 0.536 109.293 108.800 -0.071 0.000 4.269 86 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.290 86 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.290 86 G C -0.101 174.432 174.900 -0.611 0.000 1.570 86 G CA 0.311 45.275 45.100 -0.227 0.000 1.072 86 G HN 1.532 nan 8.290 nan 0.000 0.681 87 S N -0.977 114.449 115.700 -0.457 0.000 2.611 87 S HA 0.665 5.134 4.470 -0.000 0.000 0.268 87 S C 0.277 174.833 174.600 -0.072 0.000 1.156 87 S CA 0.317 58.271 58.200 -0.411 0.000 0.817 87 S CB 1.525 64.608 63.200 -0.196 0.000 1.122 87 S HN 0.826 nan 8.310 nan 0.000 0.466 88 K N 0.488 120.916 120.400 0.048 0.000 2.288 88 K HA 0.036 4.356 4.320 -0.000 0.000 0.201 88 K C 1.238 177.803 176.600 -0.058 0.000 1.048 88 K CA 1.372 57.716 56.287 0.096 0.000 0.956 88 K CB -0.196 32.379 32.500 0.124 0.000 0.746 88 K HN 0.604 nan 8.250 nan 0.000 0.461 89 E N 1.090 121.258 120.200 -0.053 0.000 2.072 89 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 89 E C 0.134 176.681 176.600 -0.089 0.000 0.985 89 E CA 1.116 57.478 56.400 -0.063 0.000 0.801 89 E CB 0.088 29.762 29.700 -0.043 0.000 0.750 89 E HN 0.169 nan 8.360 nan 0.000 0.452 90 D N -0.044 120.295 120.400 -0.102 0.000 2.429 90 D HA 0.136 4.776 4.640 -0.000 0.000 0.255 90 D C -2.748 173.480 176.300 -0.120 0.000 1.257 90 D CA -2.425 51.517 54.000 -0.097 0.000 0.890 90 D CB 0.684 41.453 40.800 -0.052 0.000 1.267 90 D HN -0.200 nan 8.370 nan 0.000 0.521 91 P HA 0.096 nan 4.420 nan 0.000 0.267 91 P C -0.843 176.390 177.300 -0.111 0.000 1.205 91 P CA -0.037 62.899 63.100 -0.273 0.000 0.765 91 P CB 0.719 31.910 31.700 -0.848 0.000 0.828 92 Q N 1.114 120.892 119.800 -0.037 0.000 2.322 92 Q HA 0.358 4.698 4.340 -0.000 0.000 0.265 92 Q C 0.243 176.227 176.000 -0.027 0.000 0.985 92 Q CA -0.609 55.108 55.803 -0.144 0.000 0.849 92 Q CB 1.149 29.597 28.738 -0.483 0.000 1.274 92 Q HN 0.424 nan 8.270 nan 0.000 0.449 93 T N -0.696 113.935 114.554 0.129 0.000 3.260 93 T HA 0.442 4.792 4.350 -0.000 0.000 0.254 93 T C -0.224 174.700 174.700 0.373 0.000 0.951 93 T CA -0.356 61.893 62.100 0.248 0.000 0.918 93 T CB -0.856 68.156 68.868 0.239 0.000 1.098 93 T HN 0.487 nan 8.240 nan 0.000 0.563 94 F N -1.171 118.928 119.950 0.249 0.000 2.779 94 F HA 0.786 5.313 4.527 -0.000 0.000 0.316 94 F C -1.630 174.245 175.800 0.125 0.000 1.164 94 F CA -2.249 55.807 58.000 0.093 0.000 0.924 94 F CB 0.869 39.777 39.000 -0.152 0.000 1.348 94 F HN 0.110 nan 8.300 nan 0.000 0.467 95 Y N -1.595 118.628 120.300 -0.127 0.000 2.705 95 Y HA 0.765 5.315 4.550 -0.000 0.000 0.332 95 Y C -2.297 173.454 175.900 -0.248 0.000 1.221 95 Y CA -2.454 55.464 58.100 -0.304 0.000 1.059 95 Y CB 0.761 38.998 38.460 -0.373 0.000 1.298 95 Y HN 0.608 nan 8.280 nan 0.000 0.459 96 Y N 1.186 121.644 120.300 0.263 0.000 2.330 96 Y HA 0.711 5.261 4.550 -0.000 0.000 0.336 96 Y C 0.256 176.287 175.900 0.218 0.000 1.036 96 Y CA -0.892 57.264 58.100 0.093 0.000 1.125 96 Y CB 1.724 40.141 38.460 -0.072 0.000 1.194 96 Y HN 0.872 nan 8.280 nan 0.000 0.469 97 A N 3.756 126.755 122.820 0.298 0.000 2.309 97 A HA 0.655 4.975 4.320 -0.000 0.000 0.290 97 A C -0.266 177.520 177.584 0.337 0.000 1.206 97 A CA -0.425 51.791 52.037 0.299 0.000 0.850 97 A CB -0.290 18.840 19.000 0.216 0.000 1.118 97 A HN 0.714 nan 8.150 nan 0.000 0.523 98 V N -0.802 119.299 119.914 0.312 0.000 3.126 98 V HA 0.967 5.087 4.120 -0.000 0.000 0.314 98 V C -0.005 176.247 176.094 0.263 0.000 1.138 98 V CA -0.575 61.893 62.300 0.279 0.000 1.034 98 V CB 1.674 33.638 31.823 0.236 0.000 1.075 98 V HN 1.571 nan 8.190 nan 0.000 0.442 99 A N 1.716 124.657 122.820 0.202 0.000 2.323 99 A HA 0.795 5.115 4.320 -0.000 0.000 0.305 99 A C -0.644 176.942 177.584 0.004 0.000 1.275 99 A CA -0.550 51.538 52.037 0.084 0.000 0.804 99 A CB 0.904 20.008 19.000 0.172 0.000 1.152 99 A HN 1.167 nan 8.150 nan 0.000 0.487 100 V N 3.351 123.240 119.914 -0.042 0.000 2.481 100 V HA 0.641 4.761 4.120 -0.000 0.000 0.286 100 V C 0.375 176.470 176.094 0.001 0.000 1.042 100 V CA -0.195 62.117 62.300 0.020 0.000 0.928 100 V CB 1.124 32.994 31.823 0.078 0.000 0.986 100 V HN 1.060 nan 8.190 nan 0.000 0.462 101 V N 1.853 121.797 119.914 0.049 0.000 3.181 101 V HA 0.687 4.807 4.120 -0.000 0.000 0.308 101 V C -0.692 175.430 176.094 0.048 0.000 1.214 101 V CA -1.346 60.962 62.300 0.012 0.000 1.053 101 V CB 2.064 33.789 31.823 -0.163 0.000 1.069 101 V HN 0.693 nan 8.190 nan 0.000 0.441 102 K N 0.812 121.176 120.400 -0.059 0.000 2.118 102 K HA 0.428 4.748 4.320 -0.000 0.000 0.264 102 K C -0.196 176.281 176.600 -0.205 0.000 1.000 102 K CA -0.582 55.563 56.287 -0.237 0.000 0.929 102 K CB 1.110 33.459 32.500 -0.251 0.000 1.021 102 K HN 0.781 nan 8.250 nan 0.000 0.463 103 K N 2.062 122.316 120.400 -0.243 0.000 2.484 103 K HA -0.123 4.197 4.320 -0.000 0.000 0.280 103 K C -0.683 175.838 176.600 -0.131 0.000 1.013 103 K CA 0.586 56.776 56.287 -0.161 0.000 1.029 103 K CB 0.242 32.653 32.500 -0.147 0.000 0.902 103 K HN 0.585 nan 8.250 nan 0.000 0.481 104 D N 1.833 122.168 120.400 -0.108 0.000 2.945 104 D HA -0.169 4.471 4.640 -0.000 0.000 0.225 104 D C 0.521 176.786 176.300 -0.059 0.000 1.158 104 D CA 1.486 55.440 54.000 -0.077 0.000 0.805 104 D CB -1.477 39.288 40.800 -0.057 0.000 1.098 104 D HN 0.643 nan 8.370 nan 0.000 0.426 105 S N -0.834 114.817 115.700 -0.081 0.000 2.522 105 S HA 0.246 4.716 4.470 -0.000 0.000 0.227 105 S C 1.607 176.266 174.600 0.099 0.000 0.986 105 S CA 0.778 58.990 58.200 0.019 0.000 0.929 105 S CB 0.476 63.724 63.200 0.081 0.000 0.769 105 S HN 1.092 nan 8.310 nan 0.000 0.529 106 G N 1.610 110.396 108.800 -0.023 0.000 2.353 106 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.294 106 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.294 106 G C -0.341 174.665 174.900 0.176 0.000 1.077 106 G CA 0.202 45.325 45.100 0.039 0.000 1.098 106 G HN 1.264 nan 8.290 nan 0.000 0.511 107 F N -2.506 117.448 119.950 0.007 0.000 2.665 107 F HA 0.822 5.349 4.527 -0.000 0.000 0.308 107 F C -0.573 175.246 175.800 0.032 0.000 1.112 107 F CA -1.685 56.327 58.000 0.020 0.000 0.972 107 F CB 0.951 39.967 39.000 0.025 0.000 1.295 107 F HN 0.129 nan 8.300 nan 0.000 0.440 108 Q N 1.708 121.625 119.800 0.195 0.000 2.286 108 Q HA 0.389 4.729 4.340 -0.000 0.000 0.250 108 Q C 0.874 177.031 176.000 0.262 0.000 1.021 108 Q CA -0.961 54.913 55.803 0.118 0.000 0.930 108 Q CB 1.529 30.318 28.738 0.085 0.000 1.266 108 Q HN 1.056 nan 8.270 nan 0.000 0.491 109 M N 1.757 121.473 119.600 0.194 0.000 2.279 109 M HA -0.182 4.298 4.480 -0.000 0.000 0.264 109 M C 0.822 177.258 176.300 0.226 0.000 1.062 109 M CA 1.703 57.145 55.300 0.237 0.000 1.099 109 M CB -0.087 32.617 32.600 0.174 0.000 1.394 109 M HN 0.590 nan 8.290 nan 0.000 0.426 110 N N -0.730 118.074 118.700 0.173 0.000 2.383 110 N HA -0.051 4.689 4.740 -0.000 0.000 0.192 110 N C 0.022 175.618 175.510 0.144 0.000 1.141 110 N CA 0.366 53.503 53.050 0.144 0.000 0.851 110 N CB -0.307 38.237 38.487 0.095 0.000 0.976 110 N HN 0.541 nan 8.380 nan 0.000 0.465 111 Q N -0.046 119.865 119.800 0.184 0.000 2.182 111 Q HA 0.376 4.716 4.340 -0.000 0.000 0.305 111 Q C 0.754 176.802 176.000 0.080 0.000 0.880 111 Q CA -0.136 55.744 55.803 0.127 0.000 1.131 111 Q CB 0.643 29.477 28.738 0.160 0.000 1.237 111 Q HN 0.212 nan 8.270 nan 0.000 0.447 112 L N -0.193 121.119 121.223 0.148 0.000 2.341 112 L HA 0.092 4.432 4.340 -0.000 0.000 0.214 112 L C 1.166 177.939 176.870 -0.162 0.000 1.115 112 L CA 0.292 55.224 54.840 0.154 0.000 0.820 112 L CB 0.097 42.472 42.059 0.527 0.000 0.944 112 L HN 0.264 nan 8.230 nan 0.000 0.452 113 R N 0.487 120.645 120.500 -0.571 0.000 2.504 113 R HA 0.050 4.390 4.340 -0.000 0.000 0.291 113 R C 1.040 177.020 176.300 -0.532 0.000 0.974 113 R CA 1.051 56.462 56.100 -1.149 0.000 1.077 113 R CB 0.079 29.828 30.300 -0.918 0.000 0.926 113 R HN 0.355 nan 8.270 nan 0.000 0.407 114 G N 2.906 111.446 108.800 -0.434 0.000 2.176 114 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 114 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 114 G C -0.088 174.758 174.900 -0.089 0.000 0.979 114 G CA 0.093 45.080 45.100 -0.189 0.000 0.641 114 G HN 0.494 nan 8.290 nan 0.000 0.530 115 K N 0.383 120.756 120.400 -0.046 0.000 2.127 115 K HA 0.561 4.881 4.320 -0.000 0.000 0.240 115 K C 0.463 177.117 176.600 0.089 0.000 1.024 115 K CA -0.328 55.919 56.287 -0.067 0.000 0.918 115 K CB 0.636 32.987 32.500 -0.248 0.000 1.108 115 K HN 0.278 nan 8.250 nan 0.000 0.485 116 K N 0.961 121.341 120.400 -0.034 0.000 2.206 116 K HA 0.246 4.566 4.320 -0.000 0.000 0.264 116 K C -0.338 176.144 176.600 -0.197 0.000 0.967 116 K CA -0.433 55.823 56.287 -0.051 0.000 0.844 116 K CB 1.447 33.928 32.500 -0.030 0.000 1.099 116 K HN 0.665 nan 8.250 nan 0.000 0.441 117 S N 0.704 116.205 115.700 -0.333 0.000 2.501 117 S HA 0.487 4.957 4.470 -0.000 0.000 0.301 117 S C -0.355 174.088 174.600 -0.262 0.000 1.096 117 S CA -0.868 57.052 58.200 -0.466 0.000 1.063 117 S CB 0.923 63.566 63.200 -0.928 0.000 1.042 117 S HN 0.580 nan 8.310 nan 0.000 0.494 118 c N 4.114 122.513 118.600 -0.335 0.000 2.301 118 c HA 0.610 5.180 4.570 -0.000 0.000 0.323 118 c C 0.015 173.986 174.090 -0.199 0.000 1.265 118 c CA -0.650 55.567 56.329 -0.188 0.000 1.503 118 c CB -0.826 41.546 42.510 -0.230 0.000 2.195 118 c HN 0.881 nan 8.230 nan 0.000 0.477 119 H N 1.198 120.366 119.070 0.164 0.000 2.573 119 H HA 0.277 4.833 4.556 -0.000 0.000 0.351 119 H C 0.992 176.388 175.328 0.113 0.000 1.163 119 H CA -0.088 56.105 56.048 0.242 0.000 1.205 119 H CB 1.865 31.836 29.762 0.349 0.000 1.605 119 H HN 0.689 nan 8.280 nan 0.000 0.525 120 T N -0.214 114.441 114.554 0.169 0.000 2.857 120 T HA 0.152 4.502 4.350 -0.000 0.000 0.266 120 T C 1.018 175.623 174.700 -0.160 0.000 1.048 120 T CA 0.610 62.651 62.100 -0.099 0.000 1.139 120 T CB 0.178 68.876 68.868 -0.284 0.000 0.874 120 T HN 0.801 nan 8.240 nan 0.000 0.455 121 G N 0.469 109.266 108.800 -0.006 0.000 2.402 121 G HA2 0.415 4.375 3.960 -0.000 0.000 0.301 121 G HA3 0.415 4.375 3.960 -0.000 0.000 0.301 121 G C -1.626 173.213 174.900 -0.101 0.000 1.615 121 G CA -1.024 44.051 45.100 -0.040 0.000 0.889 121 G HN 0.380 nan 8.290 nan 0.000 0.647 122 L N 1.675 122.737 121.223 -0.267 0.000 2.540 122 L HA 0.453 4.792 4.340 -0.000 0.000 0.276 122 L C 1.678 178.276 176.870 -0.454 0.000 1.212 122 L CA 2.498 56.921 54.840 -0.696 0.000 0.893 122 L CB 0.671 42.370 42.059 -0.600 0.000 1.138 122 L HN 2.301 nan 8.230 nan 0.000 0.491 123 G N 3.317 111.789 108.800 -0.548 0.000 2.184 123 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 123 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 123 G C 0.657 175.598 174.900 0.069 0.000 0.975 123 G CA 0.458 45.513 45.100 -0.075 0.000 0.642 123 G HN 0.644 nan 8.290 nan 0.000 0.536 124 R N 0.595 121.140 120.500 0.075 0.000 2.490 124 R HA 0.586 4.926 4.340 -0.000 0.000 0.278 124 R C 1.681 178.122 176.300 0.234 0.000 1.069 124 R CA 0.088 56.244 56.100 0.094 0.000 1.080 124 R CB 0.794 31.081 30.300 -0.023 0.000 1.030 124 R HN 0.165 nan 8.270 nan 0.000 0.491 125 S N 1.669 117.523 115.700 0.257 0.000 2.378 125 S HA -0.289 4.181 4.470 -0.000 0.000 0.221 125 S C 1.915 176.658 174.600 0.238 0.000 1.037 125 S CA 1.868 60.232 58.200 0.273 0.000 1.069 125 S CB -0.313 62.992 63.200 0.174 0.000 1.006 125 S HN 0.796 nan 8.310 nan 0.000 0.423 126 A N 1.053 124.051 122.820 0.297 0.000 1.897 126 A HA 0.192 4.512 4.320 -0.000 0.000 0.215 126 A C 2.290 180.058 177.584 0.308 0.000 1.181 126 A CA 1.554 53.781 52.037 0.317 0.000 0.620 126 A CB -1.207 18.088 19.000 0.491 0.000 0.821 126 A HN 0.547 nan 8.150 nan 0.000 0.443 127 G N -2.928 106.051 108.800 0.298 0.000 2.572 127 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.216 127 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.216 127 G C 1.176 176.367 174.900 0.486 0.000 1.133 127 G CA 0.938 46.251 45.100 0.356 0.000 0.791 127 G HN 0.637 nan 8.290 nan 0.000 0.538 128 W N -0.476 120.896 121.300 0.119 0.000 5.276 128 W HA 0.058 4.718 4.660 -0.000 0.000 0.176 128 W C 1.376 177.898 176.519 0.005 0.000 1.298 128 W CA 0.177 57.557 57.345 0.059 0.000 2.054 128 W CB -0.350 29.121 29.460 0.019 0.000 0.717 128 W HN 0.044 nan 8.180 nan 0.000 1.057 129 N N 1.778 120.609 118.700 0.219 0.000 2.061 129 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 129 N C 1.488 176.984 175.510 -0.024 0.000 1.030 129 N CA 2.410 55.514 53.050 0.089 0.000 0.856 129 N CB -0.733 37.882 38.487 0.213 0.000 1.023 129 N HN 0.090 nan 8.380 nan 0.000 0.424 130 I N 1.420 122.010 120.570 0.033 0.000 2.163 130 I HA -0.122 4.048 4.170 -0.000 0.000 0.240 130 I C -0.666 175.388 176.117 -0.105 0.000 1.081 130 I CA 1.118 62.419 61.300 0.001 0.000 1.353 130 I CB -2.417 35.618 38.000 0.059 0.000 1.054 130 I HN 0.106 nan 8.210 nan 0.000 0.407 131 P HA -0.096 nan 4.420 nan 0.000 0.216 131 P C 1.969 179.025 177.300 -0.406 0.000 1.153 131 P CA 1.356 64.221 63.100 -0.391 0.000 0.844 131 P CB 0.036 31.135 31.700 -1.002 0.000 0.787 132 I N 0.168 120.430 120.570 -0.514 0.000 2.394 132 I HA -0.065 4.105 4.170 -0.000 0.000 0.251 132 I C 2.634 178.561 176.117 -0.316 0.000 1.136 132 I CA 1.450 62.421 61.300 -0.549 0.000 1.425 132 I CB -2.213 35.193 38.000 -0.989 0.000 1.079 132 I HN 0.003 nan 8.210 nan 0.000 0.425 133 G N 0.912 109.558 108.800 -0.257 0.000 2.422 133 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 133 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 133 G C 1.807 176.639 174.900 -0.113 0.000 1.146 133 G CA 0.304 45.303 45.100 -0.169 0.000 0.769 133 G HN 0.335 nan 8.290 nan 0.000 0.547 134 L N -0.366 120.788 121.223 -0.114 0.000 2.217 134 L HA 0.170 4.510 4.340 -0.000 0.000 0.211 134 L C 2.413 179.233 176.870 -0.082 0.000 1.107 134 L CA 0.344 55.142 54.840 -0.070 0.000 0.783 134 L CB -0.096 41.940 42.059 -0.039 0.000 0.919 134 L HN 0.175 nan 8.230 nan 0.000 0.442 135 L N -2.521 118.606 121.223 -0.160 0.000 2.585 135 L HA -0.055 4.285 4.340 -0.000 0.000 0.226 135 L C 2.167 178.877 176.870 -0.267 0.000 1.113 135 L CA -0.031 54.654 54.840 -0.258 0.000 0.876 135 L CB -0.394 41.375 42.059 -0.483 0.000 1.072 135 L HN 0.097 nan 8.230 nan 0.000 0.468 136 Y N 0.870 120.996 120.300 -0.289 0.000 2.096 136 Y HA -0.438 4.112 4.550 -0.000 0.000 0.276 136 Y C 2.448 178.233 175.900 -0.192 0.000 1.209 136 Y CA 2.135 60.088 58.100 -0.246 0.000 1.137 136 Y CB -0.307 38.042 38.460 -0.185 0.000 0.956 136 Y HN 0.219 nan 8.280 nan 0.000 0.506 137 c N -0.056 118.506 118.600 -0.063 0.000 2.539 137 c HA -0.007 4.563 4.570 -0.000 0.000 0.268 137 c C 1.837 175.843 174.090 -0.140 0.000 1.395 137 c CA 0.490 56.753 56.329 -0.110 0.000 1.757 137 c CB -0.920 41.597 42.510 0.012 0.000 1.851 137 c HN 0.512 nan 8.230 nan 0.000 0.545 138 D N 0.792 121.093 120.400 -0.166 0.000 2.347 138 D HA 0.113 4.753 4.640 -0.000 0.000 0.213 138 D C 0.749 176.978 176.300 -0.118 0.000 0.985 138 D CA 0.382 54.326 54.000 -0.092 0.000 0.879 138 D CB -0.026 40.738 40.800 -0.060 0.000 0.919 138 D HN 0.445 nan 8.370 nan 0.000 0.526 139 L N 1.987 123.018 121.223 -0.321 0.000 2.436 139 L HA 0.251 4.591 4.340 -0.000 0.000 0.265 139 L C -1.942 174.831 176.870 -0.162 0.000 1.168 139 L CA -1.568 53.098 54.840 -0.291 0.000 0.815 139 L CB 0.375 42.158 42.059 -0.459 0.000 1.109 139 L HN -0.142 nan 8.230 nan 0.000 0.462 140 P HA 0.194 nan 4.420 nan 0.000 0.281 140 P C -1.230 176.018 177.300 -0.086 0.000 1.249 140 P CA -0.642 62.426 63.100 -0.053 0.000 0.810 140 P CB 0.920 32.616 31.700 -0.007 0.000 1.008 141 E N 2.367 122.526 120.200 -0.068 0.000 2.313 141 E HA 0.332 4.682 4.350 -0.000 0.000 0.272 141 E C -1.775 174.807 176.600 -0.029 0.000 1.038 141 E CA -1.648 54.716 56.400 -0.061 0.000 0.863 141 E CB -0.180 29.492 29.700 -0.046 0.000 1.060 141 E HN 0.445 nan 8.360 nan 0.000 0.402 142 P HA 0.217 nan 4.420 nan 0.000 0.284 142 P C -0.259 177.014 177.300 -0.046 0.000 1.253 142 P CA -0.443 62.643 63.100 -0.024 0.000 0.800 142 P CB 1.051 32.754 31.700 0.005 0.000 0.961 143 R N 0.939 121.391 120.500 -0.080 0.000 2.320 143 R HA 0.141 4.480 4.340 -0.000 0.000 0.211 143 R C 0.608 176.895 176.300 -0.021 0.000 0.931 143 R CA 0.209 56.230 56.100 -0.133 0.000 1.071 143 R CB 0.188 30.295 30.300 -0.322 0.000 1.025 143 R HN 0.418 nan 8.270 nan 0.000 0.495 144 K N 1.785 122.195 120.400 0.017 0.000 2.376 144 K HA 0.317 4.637 4.320 -0.000 0.000 0.257 144 K C -2.541 174.094 176.600 0.058 0.000 0.939 144 K CA -2.050 54.268 56.287 0.051 0.000 0.809 144 K CB 1.861 34.399 32.500 0.063 0.000 1.121 144 K HN -0.197 nan 8.250 nan 0.000 0.425 145 P HA 0.071 nan 4.420 nan 0.000 0.281 145 P C 0.461 177.759 177.300 -0.004 0.000 1.249 145 P CA -0.696 62.439 63.100 0.059 0.000 0.810 145 P CB 0.876 32.639 31.700 0.105 0.000 1.008 146 L N 2.045 123.279 121.223 0.019 0.000 2.013 146 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 146 L C 2.015 178.865 176.870 -0.035 0.000 1.073 146 L CA 2.119 56.981 54.840 0.036 0.000 0.753 146 L CB -1.187 40.962 42.059 0.150 0.000 0.890 146 L HN 0.363 nan 8.230 nan 0.000 0.432 147 E N -0.580 119.498 120.200 -0.203 0.000 2.130 147 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 147 E C 2.189 178.510 176.600 -0.466 0.000 0.998 147 E CA 1.403 57.500 56.400 -0.505 0.000 0.806 147 E CB -0.246 28.565 29.700 -1.481 0.000 0.738 147 E HN 0.308 nan 8.360 nan 0.000 0.459 148 K N 0.256 120.442 120.400 -0.357 0.000 2.103 148 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 148 K C 1.951 178.561 176.600 0.018 0.000 1.052 148 K CA 1.156 57.429 56.287 -0.023 0.000 0.945 148 K CB -0.074 32.518 32.500 0.154 0.000 0.722 148 K HN 0.142 nan 8.250 nan 0.000 0.443 149 A N 0.797 123.601 122.820 -0.027 0.000 1.930 149 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 149 A C 2.311 179.880 177.584 -0.025 0.000 1.175 149 A CA 1.319 53.331 52.037 -0.042 0.000 0.627 149 A CB -0.433 18.494 19.000 -0.122 0.000 0.815 149 A HN 0.126 nan 8.150 nan 0.000 0.443 150 V N -0.187 119.717 119.914 -0.017 0.000 2.358 150 V HA -0.199 3.920 4.120 -0.000 0.000 0.246 150 V C 3.015 179.234 176.094 0.208 0.000 1.047 150 V CA 1.762 64.090 62.300 0.047 0.000 1.035 150 V CB -1.116 30.769 31.823 0.102 0.000 0.658 150 V HN 0.585 nan 8.190 nan 0.000 0.452 151 A N 0.335 123.261 122.820 0.177 0.000 2.019 151 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 151 A C 1.958 179.656 177.584 0.190 0.000 1.164 151 A CA 1.853 54.021 52.037 0.218 0.000 0.644 151 A CB -0.497 18.623 19.000 0.199 0.000 0.805 151 A HN 0.600 nan 8.150 nan 0.000 0.449 152 N N -1.830 116.953 118.700 0.139 0.000 2.424 152 N HA 0.040 4.780 4.740 -0.000 0.000 0.178 152 N C 1.174 176.740 175.510 0.093 0.000 1.060 152 N CA 0.589 53.702 53.050 0.104 0.000 0.901 152 N CB -0.270 38.260 38.487 0.072 0.000 0.979 152 N HN 0.581 nan 8.380 nan 0.000 0.451 153 F N 0.509 120.400 119.950 -0.099 0.000 2.179 153 F HA 0.176 4.703 4.527 -0.000 0.000 0.292 153 F C 0.371 176.038 175.800 -0.222 0.000 1.089 153 F CA 0.465 58.320 58.000 -0.242 0.000 1.295 153 F CB 0.042 38.769 39.000 -0.454 0.000 1.041 153 F HN -0.271 nan 8.300 nan 0.000 0.487 154 F N 0.344 120.430 119.950 0.227 0.000 2.368 154 F HA 0.220 4.747 4.527 -0.000 0.000 0.315 154 F C 1.434 177.262 175.800 0.047 0.000 1.145 154 F CA -0.609 57.457 58.000 0.110 0.000 1.095 154 F CB 0.652 39.798 39.000 0.243 0.000 1.286 154 F HN -0.123 nan 8.300 nan 0.000 0.530 155 S N -0.176 115.659 115.700 0.226 0.000 2.526 155 S HA 0.605 5.075 4.470 -0.000 0.000 0.247 155 S C 0.074 174.752 174.600 0.131 0.000 1.076 155 S CA 0.013 58.286 58.200 0.121 0.000 1.105 155 S CB -0.743 62.484 63.200 0.045 0.000 0.793 155 S HN 1.285 nan 8.310 nan 0.000 0.458 156 G N 0.015 108.930 108.800 0.191 0.000 2.535 156 G HA2 0.334 4.294 3.960 -0.000 0.000 0.662 156 G HA3 0.334 4.294 3.960 -0.000 0.000 0.662 156 G C -0.864 174.131 174.900 0.158 0.000 1.417 156 G CA -0.601 44.594 45.100 0.159 0.000 0.866 156 G HN 0.512 nan 8.290 nan 0.000 0.647 157 S N -1.246 114.561 115.700 0.177 0.000 2.705 157 S HA 0.793 5.263 4.470 -0.000 0.000 0.280 157 S C -0.956 173.764 174.600 0.201 0.000 1.174 157 S CA -0.216 58.096 58.200 0.186 0.000 0.823 157 S CB 1.974 65.351 63.200 0.294 0.000 1.162 157 S HN 1.869 nan 8.310 nan 0.000 0.487 158 c N 2.187 120.932 118.600 0.243 0.000 2.356 158 c HA 0.835 5.405 4.570 -0.000 0.000 0.324 158 c C -0.356 173.920 174.090 0.311 0.000 1.167 158 c CA -0.234 56.244 56.329 0.249 0.000 1.420 158 c CB -1.052 41.605 42.510 0.246 0.000 2.036 158 c HN 0.879 nan 8.230 nan 0.000 0.435 159 A N 7.933 130.888 122.820 0.226 0.000 2.709 159 A HA 0.682 5.002 4.320 -0.000 0.000 0.332 159 A C -2.843 174.792 177.584 0.086 0.000 1.241 159 A CA -1.137 50.981 52.037 0.135 0.000 0.782 159 A CB 0.336 19.319 19.000 -0.028 0.000 1.109 159 A HN 0.692 nan 8.150 nan 0.000 0.472 160 P HA 0.253 nan 4.420 nan 0.000 0.266 160 P C 0.449 177.829 177.300 0.134 0.000 1.195 160 P CA 0.357 63.578 63.100 0.202 0.000 0.768 160 P CB 0.281 32.208 31.700 0.379 0.000 0.838 161 c N 0.649 119.331 118.600 0.137 0.000 5.102 161 c HA -0.110 4.460 4.570 -0.000 0.000 0.236 161 c C 1.182 175.296 174.090 0.039 0.000 1.316 161 c CA 0.211 56.606 56.329 0.110 0.000 1.394 161 c CB -2.618 40.009 42.510 0.196 0.000 1.902 161 c HN 0.783 nan 8.230 nan 0.000 0.644 162 A N 0.549 123.374 122.820 0.010 0.000 2.313 162 A HA 0.515 4.835 4.320 -0.000 0.000 0.261 162 A C 0.138 177.784 177.584 0.103 0.000 1.090 162 A CA 0.558 52.605 52.037 0.017 0.000 0.807 162 A CB 0.198 19.189 19.000 -0.015 0.000 1.055 162 A HN 0.449 nan 8.150 nan 0.000 0.492 163 D N 0.986 121.498 120.400 0.188 0.000 2.352 163 D HA 0.322 4.962 4.640 -0.000 0.000 0.245 163 D C 1.307 177.683 176.300 0.126 0.000 1.224 163 D CA 0.673 54.752 54.000 0.132 0.000 0.879 163 D CB 0.825 41.681 40.800 0.094 0.000 1.057 163 D HN 0.484 nan 8.370 nan 0.000 0.491 164 G N 2.731 111.577 108.800 0.077 0.000 2.484 164 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 164 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 164 G C 1.383 176.285 174.900 0.004 0.000 1.130 164 G CA 0.665 45.806 45.100 0.069 0.000 0.784 164 G HN 0.500 nan 8.290 nan 0.000 0.543 165 T N 0.951 115.478 114.554 -0.045 0.000 2.732 165 T HA -0.054 4.296 4.350 -0.000 0.000 0.261 165 T C 1.907 176.500 174.700 -0.177 0.000 1.040 165 T CA 1.545 63.595 62.100 -0.083 0.000 1.145 165 T CB -0.210 68.609 68.868 -0.082 0.000 0.866 165 T HN 0.196 nan 8.240 nan 0.000 0.427 166 D N 0.172 120.367 120.400 -0.341 0.000 2.162 166 D HA 0.059 4.699 4.640 -0.000 0.000 0.203 166 D C -0.136 175.612 176.300 -0.921 0.000 0.967 166 D CA 0.776 54.331 54.000 -0.740 0.000 0.840 166 D CB 0.040 40.151 40.800 -1.149 0.000 0.972 166 D HN 0.369 nan 8.370 nan 0.000 0.482 167 F N -0.002 119.974 119.950 0.043 0.000 2.660 167 F HA 0.301 4.828 4.527 -0.000 0.000 0.352 167 F C -1.739 174.100 175.800 0.065 0.000 1.257 167 F CA -2.224 55.812 58.000 0.060 0.000 1.200 167 F CB 1.348 40.390 39.000 0.071 0.000 1.473 167 F HN -0.172 nan 8.300 nan 0.000 0.561 168 P HA -0.220 nan 4.420 nan 0.000 0.218 168 P C 0.918 178.305 177.300 0.144 0.000 1.148 168 P CA 1.592 64.763 63.100 0.117 0.000 0.822 168 P CB 0.400 32.144 31.700 0.072 0.000 0.784 169 Q N -0.378 119.526 119.800 0.172 0.000 2.291 169 Q HA -0.009 4.331 4.340 -0.000 0.000 0.205 169 Q C 2.297 178.414 176.000 0.196 0.000 0.970 169 Q CA 0.878 56.784 55.803 0.172 0.000 0.876 169 Q CB -0.811 28.035 28.738 0.180 0.000 0.935 169 Q HN 0.293 nan 8.270 nan 0.000 0.455 170 L N -0.894 120.460 121.223 0.219 0.000 2.465 170 L HA -0.068 4.272 4.340 -0.000 0.000 0.224 170 L C 0.697 177.677 176.870 0.183 0.000 1.145 170 L CA 0.316 55.283 54.840 0.212 0.000 0.834 170 L CB 0.037 42.217 42.059 0.201 0.000 0.944 170 L HN 0.353 nan 8.230 nan 0.000 0.451 171 c N -1.689 117.009 118.600 0.163 0.000 3.115 171 c HA 0.104 4.673 4.570 -0.000 0.000 0.277 171 c C 2.123 176.293 174.090 0.133 0.000 1.460 171 c CA -0.670 55.746 56.329 0.145 0.000 1.789 171 c CB -0.327 42.255 42.510 0.119 0.000 2.674 171 c HN 0.478 nan 8.230 nan 0.000 0.582 172 Q N 0.792 120.674 119.800 0.137 0.000 2.170 172 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 172 Q C 1.489 177.563 176.000 0.122 0.000 0.976 172 Q CA 1.483 57.356 55.803 0.117 0.000 0.858 172 Q CB 0.108 28.916 28.738 0.115 0.000 0.907 172 Q HN 0.511 nan 8.270 nan 0.000 0.433 173 L N -0.558 120.755 121.223 0.150 0.000 2.529 173 L HA 0.096 4.436 4.340 -0.000 0.000 0.223 173 L C 0.524 177.553 176.870 0.264 0.000 1.113 173 L CA 0.322 55.274 54.840 0.187 0.000 0.861 173 L CB 0.639 42.793 42.059 0.157 0.000 1.012 173 L HN 0.444 nan 8.230 nan 0.000 0.461 174 c N -3.453 115.271 118.600 0.207 0.000 3.452 174 c HA 0.495 5.065 4.570 -0.000 0.000 0.251 174 c C -2.676 171.478 174.090 0.106 0.000 1.160 174 c CA -2.323 54.104 56.329 0.163 0.000 1.328 174 c CB -0.321 42.331 42.510 0.238 0.000 1.819 174 c HN 0.016 nan 8.230 nan 0.000 0.543 175 P HA 0.272 nan 4.420 nan 0.000 0.257 175 P C 1.306 178.635 177.300 0.049 0.000 1.162 175 P CA 2.823 65.958 63.100 0.059 0.000 0.762 175 P CB 0.116 31.840 31.700 0.039 0.000 0.753 176 G N 2.667 111.500 108.800 0.055 0.000 2.284 176 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 176 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 176 G C 0.499 175.435 174.900 0.060 0.000 1.009 176 G CA -0.199 44.928 45.100 0.045 0.000 0.625 176 G HN 0.627 nan 8.290 nan 0.000 0.501 177 c N 1.166 119.818 118.600 0.086 0.000 4.350 177 c HA 0.008 4.578 4.570 -0.000 0.000 0.302 177 c C 1.807 175.958 174.090 0.101 0.000 1.390 177 c CA 0.428 56.823 56.329 0.109 0.000 2.016 177 c CB -2.076 40.496 42.510 0.103 0.000 1.271 177 c HN 2.052 nan 8.230 nan 0.000 0.760 178 G N -0.263 108.585 108.800 0.080 0.000 2.265 178 G HA2 0.233 4.193 3.960 -0.000 0.000 0.240 178 G HA3 0.233 4.193 3.960 -0.000 0.000 0.240 178 G C 0.546 175.469 174.900 0.040 0.000 1.270 178 G CA 0.536 45.657 45.100 0.034 0.000 0.901 178 G HN 1.055 nan 8.290 nan 0.000 0.507 179 c N 3.658 122.240 118.600 -0.030 0.000 2.339 179 c HA 0.687 5.257 4.570 -0.000 0.000 0.361 179 c C 0.955 174.764 174.090 -0.469 0.000 1.378 179 c CA 0.024 56.329 56.329 -0.039 0.000 1.763 179 c CB -2.779 39.785 42.510 0.090 0.000 2.632 179 c HN 0.992 nan 8.230 nan 0.000 0.576 180 S N -1.359 113.783 115.700 -0.930 0.000 2.655 180 S HA 0.274 4.744 4.470 -0.000 0.000 0.266 180 S C 0.570 174.642 174.600 -0.881 0.000 1.149 180 S CA 0.397 57.943 58.200 -1.091 0.000 0.818 180 S CB 0.547 63.502 63.200 -0.408 0.000 1.130 180 S HN 0.471 nan 8.310 nan 0.000 0.476 181 T N -0.213 114.130 114.554 -0.352 0.000 3.155 181 T HA 0.114 4.464 4.350 -0.000 0.000 0.264 181 T C 1.611 176.408 174.700 0.160 0.000 1.160 181 T CA 0.838 63.004 62.100 0.110 0.000 1.075 181 T CB -0.858 68.207 68.868 0.329 0.000 0.921 181 T HN 0.519 nan 8.240 nan 0.000 0.533 182 L N 0.576 121.810 121.223 0.018 0.000 2.291 182 L HA 0.122 4.462 4.340 -0.000 0.000 0.214 182 L C 1.297 178.186 176.870 0.032 0.000 1.120 182 L CA 0.327 55.185 54.840 0.029 0.000 0.799 182 L CB -0.534 41.490 42.059 -0.059 0.000 0.925 182 L HN 0.298 nan 8.230 nan 0.000 0.446 183 N N 0.884 119.600 118.700 0.027 0.000 2.414 183 N HA -0.001 4.739 4.740 -0.000 0.000 0.256 183 N C 0.881 176.468 175.510 0.128 0.000 1.029 183 N CA -0.194 52.893 53.050 0.061 0.000 0.948 183 N CB 1.230 39.782 38.487 0.107 0.000 1.102 183 N HN 0.203 nan 8.380 nan 0.000 0.496 184 Q N 2.825 122.637 119.800 0.020 0.000 2.437 184 Q HA -0.085 4.255 4.340 -0.000 0.000 0.210 184 Q C -0.178 175.958 176.000 0.227 0.000 0.972 184 Q CA 1.285 57.115 55.803 0.044 0.000 0.903 184 Q CB -0.105 28.564 28.738 -0.114 0.000 0.967 184 Q HN 0.552 nan 8.270 nan 0.000 0.486 185 Y N -0.242 120.150 120.300 0.154 0.000 2.607 185 Y HA 0.296 4.846 4.550 -0.000 0.000 0.266 185 Y C -0.281 175.729 175.900 0.184 0.000 1.178 185 Y CA -2.198 55.984 58.100 0.137 0.000 1.226 185 Y CB -0.221 38.302 38.460 0.104 0.000 1.144 185 Y HN 0.153 nan 8.280 nan 0.000 0.528 186 F N 0.871 120.951 119.950 0.216 0.000 2.389 186 F HA 0.554 5.081 4.527 -0.000 0.000 0.337 186 F C 0.968 176.841 175.800 0.123 0.000 1.112 186 F CA 0.721 58.811 58.000 0.150 0.000 1.192 186 F CB 0.520 39.593 39.000 0.121 0.000 1.185 186 F HN 0.285 nan 8.300 nan 0.000 0.552 187 G N 4.338 112.633 108.800 -0.842 0.000 2.741 187 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.222 187 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.222 187 G C -0.130 174.612 174.900 -0.263 0.000 1.364 187 G CA 0.052 44.727 45.100 -0.709 0.000 0.866 187 G HN 0.803 nan 8.290 nan 0.000 0.555 188 Y N 0.293 120.535 120.300 -0.097 0.000 2.097 188 Y HA -0.059 4.491 4.550 -0.000 0.000 0.282 188 Y C 3.454 179.356 175.900 0.004 0.000 1.152 188 Y CA 2.434 60.508 58.100 -0.044 0.000 1.136 188 Y CB -0.760 37.644 38.460 -0.093 0.000 0.975 188 Y HN 0.426 nan 8.280 nan 0.000 0.498 189 S N -0.479 115.334 115.700 0.188 0.000 2.428 189 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 189 S C 2.273 176.993 174.600 0.200 0.000 1.014 189 S CA 0.913 59.213 58.200 0.167 0.000 0.957 189 S CB -0.723 62.548 63.200 0.117 0.000 0.784 189 S HN 0.652 nan 8.310 nan 0.000 0.499 190 G N 1.071 109.978 108.800 0.178 0.000 2.408 190 G HA2 0.066 4.026 3.960 -0.000 0.000 0.215 190 G HA3 0.066 4.026 3.960 -0.000 0.000 0.215 190 G C 1.490 176.475 174.900 0.142 0.000 1.156 190 G CA 0.675 45.917 45.100 0.236 0.000 0.793 190 G HN 0.537 nan 8.290 nan 0.000 0.535 191 A N 0.310 123.179 122.820 0.082 0.000 1.969 191 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 191 A C 2.092 179.650 177.584 -0.044 0.000 1.169 191 A CA 1.293 53.329 52.037 -0.001 0.000 0.635 191 A CB -0.459 18.562 19.000 0.035 0.000 0.810 191 A HN 0.372 nan 8.150 nan 0.000 0.445 192 F N 0.696 120.595 119.950 -0.085 0.000 2.186 192 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 192 F C 2.090 177.811 175.800 -0.133 0.000 1.090 192 F CA 1.949 59.873 58.000 -0.127 0.000 1.307 192 F CB -0.122 38.798 39.000 -0.133 0.000 1.019 192 F HN 0.190 nan 8.300 nan 0.000 0.489 193 K N -0.335 119.985 120.400 -0.133 0.000 2.147 193 K HA -0.237 4.083 4.320 -0.000 0.000 0.205 193 K C 2.438 178.803 176.600 -0.391 0.000 1.049 193 K CA 1.448 57.645 56.287 -0.151 0.000 0.936 193 K CB -0.743 31.858 32.500 0.168 0.000 0.722 193 K HN 0.490 nan 8.250 nan 0.000 0.446 194 c N 0.748 118.891 118.600 -0.761 0.000 2.422 194 c HA -0.077 4.493 4.570 -0.000 0.000 0.279 194 c C 2.439 176.200 174.090 -0.548 0.000 1.305 194 c CA 0.728 56.356 56.329 -1.168 0.000 1.757 194 c CB -0.858 40.989 42.510 -1.105 0.000 1.962 194 c HN 0.633 nan 8.230 nan 0.000 0.499 195 L N 1.591 122.538 121.223 -0.460 0.000 2.049 195 L HA 0.057 4.397 4.340 -0.000 0.000 0.203 195 L C 2.618 179.314 176.870 -0.291 0.000 1.074 195 L CA 2.404 57.043 54.840 -0.335 0.000 0.749 195 L CB -1.129 40.736 42.059 -0.323 0.000 0.907 195 L HN 0.376 nan 8.230 nan 0.000 0.439 196 K N -0.701 119.421 120.400 -0.463 0.000 2.103 196 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 196 K C 1.479 178.003 176.600 -0.127 0.000 1.048 196 K CA 1.966 58.081 56.287 -0.287 0.000 0.930 196 K CB -0.206 32.021 32.500 -0.455 0.000 0.716 196 K HN 0.373 nan 8.250 nan 0.000 0.444 197 D N -0.857 119.468 120.400 -0.126 0.000 2.312 197 D HA -0.006 4.634 4.640 -0.000 0.000 0.211 197 D C 1.027 177.311 176.300 -0.026 0.000 0.964 197 D CA 1.284 55.270 54.000 -0.023 0.000 0.877 197 D CB 0.307 41.152 40.800 0.075 0.000 0.924 197 D HN 0.568 nan 8.370 nan 0.000 0.515 198 G N -0.294 108.462 108.800 -0.072 0.000 2.141 198 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.231 198 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.231 198 G C 1.165 176.042 174.900 -0.038 0.000 0.984 198 G CA 0.627 45.697 45.100 -0.050 0.000 0.660 198 G HN 0.485 nan 8.290 nan 0.000 0.525 199 A N -0.372 122.415 122.820 -0.055 0.000 1.897 199 A HA 0.597 4.917 4.320 -0.000 0.000 0.215 199 A C 1.720 179.271 177.584 -0.055 0.000 1.181 199 A CA 2.221 54.245 52.037 -0.021 0.000 0.620 199 A CB -0.171 18.839 19.000 0.017 0.000 0.821 199 A HN 1.863 nan 8.150 nan 0.000 0.443 200 G N -1.997 106.731 108.800 -0.120 0.000 2.568 200 G HA2 0.467 4.426 3.960 -0.000 0.000 0.313 200 G HA3 0.467 4.426 3.960 -0.000 0.000 0.313 200 G C -0.546 174.295 174.900 -0.100 0.000 1.227 200 G CA -0.078 44.949 45.100 -0.121 0.000 0.979 200 G HN 0.033 nan 8.290 nan 0.000 0.486 201 D N -1.236 119.113 120.400 -0.084 0.000 2.355 201 D HA 0.078 4.718 4.640 -0.000 0.000 0.206 201 D C 0.389 176.733 176.300 0.074 0.000 1.010 201 D CA 0.632 54.641 54.000 0.015 0.000 0.875 201 D CB 1.511 42.291 40.800 -0.034 0.000 0.966 201 D HN 0.131 nan 8.370 nan 0.000 0.512 202 V N 0.109 119.959 119.914 -0.107 0.000 2.888 202 V HA 0.684 4.804 4.120 -0.000 0.000 0.309 202 V C -1.769 174.033 176.094 -0.486 0.000 1.114 202 V CA -0.788 61.357 62.300 -0.258 0.000 0.940 202 V CB 2.095 33.723 31.823 -0.325 0.000 1.021 202 V HN 0.047 nan 8.190 nan 0.000 0.426 203 A N 5.498 128.034 122.820 -0.473 0.000 2.330 203 A HA 0.840 5.159 4.320 -0.000 0.000 0.313 203 A C -1.274 176.069 177.584 -0.402 0.000 1.124 203 A CA -0.357 51.456 52.037 -0.373 0.000 0.774 203 A CB 0.828 19.746 19.000 -0.136 0.000 1.198 203 A HN 0.721 nan 8.150 nan 0.000 0.465 204 F N 3.176 123.092 119.950 -0.056 0.000 2.334 204 F HA 0.451 4.978 4.527 -0.000 0.000 0.365 204 F C 0.774 176.643 175.800 0.115 0.000 1.124 204 F CA -0.129 57.891 58.000 0.033 0.000 1.166 204 F CB 0.943 39.947 39.000 0.008 0.000 1.355 204 F HN 0.518 nan 8.300 nan 0.000 0.532 205 V N 0.119 120.202 119.914 0.281 0.000 3.204 205 V HA 0.674 4.794 4.120 -0.000 0.000 0.308 205 V C -0.582 175.688 176.094 0.293 0.000 1.324 205 V CA -1.344 61.147 62.300 0.318 0.000 1.042 205 V CB 1.769 33.719 31.823 0.212 0.000 1.167 205 V HN 0.451 nan 8.190 nan 0.000 0.478 206 K N -0.368 120.113 120.400 0.135 0.000 2.211 206 K HA 0.487 4.807 4.320 -0.000 0.000 0.237 206 K C 1.153 177.656 176.600 -0.161 0.000 1.002 206 K CA -0.026 56.249 56.287 -0.020 0.000 0.885 206 K CB 1.039 33.310 32.500 -0.381 0.000 1.136 206 K HN 0.898 nan 8.250 nan 0.000 0.448 207 H N -0.188 118.797 119.070 -0.141 0.000 2.456 207 H HA -0.100 4.456 4.556 -0.000 0.000 0.296 207 H C 1.217 176.387 175.328 -0.264 0.000 1.079 207 H CA 1.828 57.684 56.048 -0.320 0.000 1.322 207 H CB -0.140 29.131 29.762 -0.819 0.000 1.388 207 H HN 0.679 nan 8.280 nan 0.000 0.538 208 S N 0.367 115.590 115.700 -0.794 0.000 2.528 208 S HA -0.036 4.434 4.470 -0.000 0.000 0.219 208 S C 1.767 176.212 174.600 -0.257 0.000 0.985 208 S CA 0.473 58.441 58.200 -0.387 0.000 0.914 208 S CB -0.388 62.461 63.200 -0.584 0.000 0.776 208 S HN 0.395 nan 8.310 nan 0.000 0.526 209 T N 3.106 117.428 114.554 -0.386 0.000 2.653 209 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 209 T C 1.550 175.906 174.700 -0.574 0.000 1.035 209 T CA 1.765 63.626 62.100 -0.398 0.000 1.154 209 T CB -0.567 68.130 68.868 -0.285 0.000 0.862 209 T HN 0.483 nan 8.240 nan 0.000 0.441 210 I N -0.010 120.128 120.570 -0.720 0.000 2.394 210 I HA -0.123 4.046 4.170 -0.000 0.000 0.251 210 I C 1.583 177.211 176.117 -0.816 0.000 1.136 210 I CA 1.347 62.008 61.300 -1.064 0.000 1.425 210 I CB -0.090 37.287 38.000 -1.038 0.000 1.079 210 I HN 0.155 nan 8.210 nan 0.000 0.425 211 F N 0.845 120.591 119.950 -0.339 0.000 2.325 211 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 211 F C 2.320 177.985 175.800 -0.224 0.000 1.090 211 F CA 0.871 58.736 58.000 -0.225 0.000 1.392 211 F CB -0.461 38.444 39.000 -0.159 0.000 1.053 211 F HN 0.068 nan 8.300 nan 0.000 0.521 212 E N -0.233 119.889 120.200 -0.130 0.000 2.371 212 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 212 E C 1.427 177.927 176.600 -0.167 0.000 1.012 212 E CA 0.441 56.756 56.400 -0.142 0.000 0.860 212 E CB -0.058 29.536 29.700 -0.177 0.000 0.811 212 E HN 0.453 nan 8.360 nan 0.000 0.502 213 N N -0.245 118.286 118.700 -0.281 0.000 2.407 213 N HA 0.106 4.846 4.740 -0.000 0.000 0.182 213 N C 0.001 175.413 175.510 -0.163 0.000 1.079 213 N CA 0.288 53.197 53.050 -0.235 0.000 0.882 213 N CB 1.132 39.404 38.487 -0.358 0.000 1.106 213 N HN 0.035 nan 8.380 nan 0.000 0.461 214 L N 1.075 122.162 121.223 -0.227 0.000 2.342 214 L HA 0.444 4.784 4.340 -0.000 0.000 0.276 214 L C 0.898 177.727 176.870 -0.068 0.000 0.997 214 L CA -0.416 54.355 54.840 -0.113 0.000 0.838 214 L CB 1.948 43.928 42.059 -0.130 0.000 1.224 214 L HN -0.062 nan 8.230 nan 0.000 0.416 215 A N 2.863 125.670 122.820 -0.020 0.000 2.016 215 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 215 A C 0.747 178.345 177.584 0.022 0.000 1.162 215 A CA 0.714 52.754 52.037 0.005 0.000 0.662 215 A CB -0.207 18.796 19.000 0.004 0.000 0.812 215 A HN 0.704 nan 8.150 nan 0.000 0.450 216 N N 0.219 118.932 118.700 0.022 0.000 2.455 216 N HA 0.132 4.872 4.740 -0.000 0.000 0.280 216 N C 0.523 176.057 175.510 0.040 0.000 1.055 216 N CA -0.339 52.730 53.050 0.033 0.000 0.961 216 N CB 1.476 39.982 38.487 0.033 0.000 1.121 216 N HN 0.170 nan 8.380 nan 0.000 0.476 217 K N 1.877 122.306 120.400 0.049 0.000 2.147 217 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 217 K C 1.293 177.925 176.600 0.052 0.000 1.049 217 K CA 0.907 57.229 56.287 0.058 0.000 0.936 217 K CB -0.006 32.530 32.500 0.060 0.000 0.722 217 K HN 0.635 nan 8.250 nan 0.000 0.446 218 A N 1.076 123.923 122.820 0.045 0.000 2.014 218 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 218 A C 1.667 179.284 177.584 0.056 0.000 1.163 218 A CA 1.397 53.459 52.037 0.042 0.000 0.652 218 A CB -0.145 18.874 19.000 0.031 0.000 0.808 218 A HN 0.291 nan 8.150 nan 0.000 0.449 219 D N -0.413 120.030 120.400 0.070 0.000 2.162 219 D HA -0.053 4.587 4.640 -0.000 0.000 0.203 219 D C 2.070 178.484 176.300 0.191 0.000 0.967 219 D CA 0.706 54.775 54.000 0.115 0.000 0.840 219 D CB -0.178 40.686 40.800 0.107 0.000 0.972 219 D HN 0.422 nan 8.370 nan 0.000 0.482 220 R N 0.760 121.333 120.500 0.121 0.000 2.189 220 R HA -0.056 4.284 4.340 -0.000 0.000 0.218 220 R C 1.183 177.579 176.300 0.159 0.000 1.074 220 R CA 0.607 56.778 56.100 0.118 0.000 0.991 220 R CB 0.032 30.305 30.300 -0.045 0.000 0.883 220 R HN 0.081 nan 8.270 nan 0.000 0.457 221 D N 0.653 121.113 120.400 0.100 0.000 2.350 221 D HA -0.093 4.547 4.640 -0.000 0.000 0.216 221 D C 1.474 177.791 176.300 0.030 0.000 0.968 221 D CA 0.821 54.858 54.000 0.061 0.000 0.894 221 D CB 0.137 40.959 40.800 0.036 0.000 0.909 221 D HN 0.062 nan 8.370 nan 0.000 0.520 222 Q N -0.573 119.243 119.800 0.026 0.000 2.444 222 Q HA 0.037 4.377 4.340 -0.000 0.000 0.206 222 Q C -0.305 175.457 176.000 -0.396 0.000 0.948 222 Q CA 0.237 55.937 55.803 -0.172 0.000 0.946 222 Q CB 0.165 28.764 28.738 -0.232 0.000 1.027 222 Q HN 0.391 nan 8.270 nan 0.000 0.513 223 Y N -0.621 119.669 120.300 -0.017 0.000 2.602 223 Y HA 0.445 4.995 4.550 -0.000 0.000 0.342 223 Y C 0.375 176.255 175.900 -0.033 0.000 1.029 223 Y CA -0.976 57.112 58.100 -0.020 0.000 1.080 223 Y CB 1.711 40.180 38.460 0.015 0.000 1.284 223 Y HN -0.170 nan 8.280 nan 0.000 0.485 224 E N 0.634 120.905 120.200 0.117 0.000 2.459 224 E HA 0.621 4.971 4.350 -0.000 0.000 0.275 224 E C -1.745 174.882 176.600 0.044 0.000 0.987 224 E CA -1.015 55.413 56.400 0.048 0.000 0.828 224 E CB 2.717 32.404 29.700 -0.022 0.000 1.428 224 E HN 0.346 nan 8.360 nan 0.000 0.457 225 L N 1.392 122.633 121.223 0.031 0.000 2.342 225 L HA 0.499 4.839 4.340 -0.000 0.000 0.271 225 L C -0.791 176.087 176.870 0.012 0.000 1.008 225 L CA -0.932 53.934 54.840 0.043 0.000 0.818 225 L CB 1.197 43.308 42.059 0.086 0.000 1.296 225 L HN 0.278 nan 8.230 nan 0.000 0.427 226 L N 1.968 123.205 121.223 0.024 0.000 2.276 226 L HA 0.389 4.729 4.340 -0.000 0.000 0.286 226 L C -0.488 176.416 176.870 0.057 0.000 1.061 226 L CA -0.450 54.404 54.840 0.023 0.000 0.807 226 L CB 1.221 43.314 42.059 0.057 0.000 1.177 226 L HN 0.651 nan 8.230 nan 0.000 0.429 227 c N 3.038 121.657 118.600 0.031 0.000 2.351 227 c HA 0.292 4.862 4.570 -0.000 0.000 0.359 227 c C 1.872 175.979 174.090 0.027 0.000 1.193 227 c CA -0.844 55.497 56.329 0.020 0.000 2.270 227 c CB 1.130 43.636 42.510 -0.007 0.000 2.369 227 c HN 0.801 nan 8.230 nan 0.000 0.553 228 L N 1.402 122.632 121.223 0.012 0.000 2.456 228 L HA -0.087 4.253 4.340 -0.000 0.000 0.224 228 L C 1.604 178.483 176.870 0.015 0.000 1.148 228 L CA 1.152 56.005 54.840 0.021 0.000 0.825 228 L CB -0.499 41.560 42.059 0.001 0.000 0.937 228 L HN 0.806 nan 8.230 nan 0.000 0.450 229 D N -1.935 118.467 120.400 0.004 0.000 2.336 229 D HA -0.074 4.566 4.640 -0.000 0.000 0.228 229 D C 0.091 176.398 176.300 0.012 0.000 1.120 229 D CA -0.237 53.765 54.000 0.003 0.000 0.839 229 D CB -0.374 40.420 40.800 -0.009 0.000 0.932 229 D HN 0.107 nan 8.370 nan 0.000 0.509 230 N N 0.210 118.925 118.700 0.024 0.000 2.758 230 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 230 N C -0.397 175.121 175.510 0.014 0.000 1.076 230 N CA 1.414 54.482 53.050 0.031 0.000 0.696 230 N CB -2.133 36.377 38.487 0.039 0.000 0.979 230 N HN 0.691 nan 8.380 nan 0.000 0.550 231 T N -3.166 111.390 114.554 0.003 0.000 2.858 231 T HA 0.771 5.121 4.350 -0.000 0.000 0.285 231 T C -0.066 174.622 174.700 -0.020 0.000 1.052 231 T CA -0.900 61.193 62.100 -0.011 0.000 1.009 231 T CB 2.728 71.588 68.868 -0.013 0.000 1.241 231 T HN 0.184 nan 8.240 nan 0.000 0.542 232 R N 0.169 120.651 120.500 -0.031 0.000 2.750 232 R HA 0.696 5.036 4.340 -0.000 0.000 0.281 232 R C -0.676 175.611 176.300 -0.022 0.000 0.972 232 R CA -0.975 55.103 56.100 -0.037 0.000 0.912 232 R CB 2.232 32.490 30.300 -0.070 0.000 1.187 232 R HN 0.580 nan 8.270 nan 0.000 0.464 233 K N 1.604 122.000 120.400 -0.007 0.000 2.433 233 K HA 0.499 4.819 4.320 -0.000 0.000 0.252 233 K C -2.659 173.953 176.600 0.021 0.000 1.015 233 K CA -2.132 54.156 56.287 0.003 0.000 0.860 233 K CB 2.267 34.769 32.500 0.003 0.000 1.359 233 K HN 0.259 nan 8.250 nan 0.000 0.452 234 P HA -0.035 nan 4.420 nan 0.000 0.274 234 P C 0.843 178.197 177.300 0.091 0.000 1.246 234 P CA -0.440 62.691 63.100 0.051 0.000 0.795 234 P CB 0.475 32.203 31.700 0.047 0.000 1.006 235 V N -1.865 118.114 119.914 0.108 0.000 3.078 235 V HA -0.181 3.939 4.120 -0.000 0.000 0.265 235 V C 0.695 177.022 176.094 0.389 0.000 1.122 235 V CA 1.816 64.210 62.300 0.157 0.000 1.141 235 V CB -1.560 30.241 31.823 -0.036 0.000 0.735 235 V HN 0.323 nan 8.190 nan 0.000 0.498 236 D N 0.667 121.257 120.400 0.316 0.000 2.323 236 D HA -0.024 4.616 4.640 -0.000 0.000 0.209 236 D C 1.542 177.859 176.300 0.029 0.000 0.973 236 D CA 0.894 55.073 54.000 0.297 0.000 0.874 236 D CB -0.113 40.775 40.800 0.146 0.000 0.930 236 D HN 0.612 nan 8.370 nan 0.000 0.521 237 E N 0.248 120.464 120.200 0.027 0.000 2.335 237 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 237 E C 0.470 176.997 176.600 -0.122 0.000 1.077 237 E CA -0.264 56.074 56.400 -0.103 0.000 1.010 237 E CB -0.104 29.568 29.700 -0.046 0.000 1.141 237 E HN 0.582 nan 8.360 nan 0.000 0.452 238 Y N -0.074 120.235 120.300 0.014 0.000 2.315 238 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 238 Y C 1.655 177.483 175.900 -0.120 0.000 1.154 238 Y CA 0.739 58.830 58.100 -0.016 0.000 1.229 238 Y CB -0.321 38.158 38.460 0.032 0.000 0.980 238 Y HN -0.143 nan 8.280 nan 0.000 0.540 239 K N 0.186 120.223 120.400 -0.604 0.000 2.280 239 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 239 K C 0.528 177.080 176.600 -0.079 0.000 1.047 239 K CA 1.441 57.470 56.287 -0.431 0.000 0.942 239 K CB -0.069 32.144 32.500 -0.477 0.000 0.739 239 K HN 0.497 nan 8.250 nan 0.000 0.457 240 D N -1.090 119.248 120.400 -0.103 0.000 2.440 240 D HA 0.046 4.686 4.640 -0.000 0.000 0.216 240 D C -0.554 175.687 176.300 -0.099 0.000 1.150 240 D CA 0.169 54.115 54.000 -0.091 0.000 0.832 240 D CB 0.657 41.406 40.800 -0.086 0.000 0.992 240 D HN 0.044 nan 8.370 nan 0.000 0.502 241 c N 2.793 121.362 118.600 -0.052 0.000 3.432 241 c HA 0.216 4.785 4.570 -0.000 0.000 0.242 241 c C -0.748 173.382 174.090 0.066 0.000 1.152 241 c CA -0.466 55.845 56.329 -0.030 0.000 1.242 241 c CB -0.859 41.661 42.510 0.016 0.000 1.802 241 c HN 0.410 nan 8.230 nan 0.000 0.577 242 H N 1.419 120.524 119.070 0.058 0.000 2.946 242 H HA 0.478 5.034 4.556 -0.000 0.000 0.365 242 H C -0.204 175.202 175.328 0.129 0.000 1.197 242 H CA -0.834 55.287 56.048 0.122 0.000 1.131 242 H CB 0.970 30.821 29.762 0.149 0.000 1.849 242 H HN 0.316 nan 8.280 nan 0.000 0.555 243 L N 0.101 121.504 121.223 0.301 0.000 2.202 243 L HA 0.418 4.758 4.340 -0.000 0.000 0.205 243 L C 0.947 177.952 176.870 0.225 0.000 1.083 243 L CA 1.029 55.989 54.840 0.199 0.000 0.790 243 L CB -0.003 42.174 42.059 0.197 0.000 0.942 243 L HN 0.789 nan 8.230 nan 0.000 0.452 244 A N -0.849 122.190 122.820 0.365 0.000 2.544 244 A HA 0.506 4.826 4.320 -0.000 0.000 0.291 244 A C -1.600 176.105 177.584 0.202 0.000 1.055 244 A CA -0.611 51.591 52.037 0.276 0.000 0.651 244 A CB 1.024 20.080 19.000 0.094 0.000 1.296 244 A HN 0.045 nan 8.150 nan 0.000 0.431 245 Q N -0.004 119.814 119.800 0.030 0.000 2.282 245 Q HA 0.621 4.961 4.340 -0.000 0.000 0.260 245 Q C -0.625 175.210 176.000 -0.275 0.000 0.964 245 Q CA -0.832 54.865 55.803 -0.176 0.000 0.880 245 Q CB 2.309 30.890 28.738 -0.261 0.000 1.286 245 Q HN 1.160 nan 8.270 nan 0.000 0.445 246 V N -0.764 118.893 119.914 -0.429 0.000 3.040 246 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 246 V C -2.822 172.999 176.094 -0.455 0.000 1.115 246 V CA -2.954 58.995 62.300 -0.584 0.000 0.998 246 V CB 1.655 33.035 31.823 -0.738 0.000 1.042 246 V HN 0.584 nan 8.190 nan 0.000 0.433 247 P HA 0.313 nan 4.420 nan 0.000 0.274 247 P C -0.094 177.379 177.300 0.289 0.000 1.231 247 P CA 0.074 63.165 63.100 -0.016 0.000 0.790 247 P CB 0.505 32.149 31.700 -0.093 0.000 0.951 248 S N 0.757 116.775 115.700 0.530 0.000 2.589 248 S HA 0.094 4.564 4.470 -0.000 0.000 0.265 248 S C 0.365 175.451 174.600 0.810 0.000 1.342 248 S CA -0.402 58.292 58.200 0.824 0.000 1.005 248 S CB -0.341 63.244 63.200 0.642 0.000 0.909 248 S HN 0.425 nan 8.310 nan 0.000 0.555 249 H N 0.738 120.177 119.070 0.615 0.000 2.771 249 H HA 0.349 4.905 4.556 -0.000 0.000 0.364 249 H C 0.673 176.249 175.328 0.414 0.000 1.133 249 H CA 0.295 56.627 56.048 0.473 0.000 1.423 249 H CB 0.625 30.648 29.762 0.434 0.000 1.425 249 H HN 0.749 nan 8.280 nan 0.000 0.606 250 T N -1.140 113.666 114.554 0.419 0.000 2.900 250 T HA 0.344 4.694 4.350 -0.000 0.000 0.303 250 T C -0.653 174.191 174.700 0.240 0.000 1.142 250 T CA -1.015 61.254 62.100 0.281 0.000 1.007 250 T CB 1.139 70.030 68.868 0.038 0.000 1.156 250 T HN 0.244 nan 8.240 nan 0.000 0.490 251 V N 2.988 123.046 119.914 0.239 0.000 2.530 251 V HA 0.559 4.679 4.120 -0.000 0.000 0.282 251 V C 0.793 176.928 176.094 0.067 0.000 1.048 251 V CA -0.361 62.057 62.300 0.196 0.000 0.997 251 V CB 0.816 32.797 31.823 0.264 0.000 0.987 251 V HN 0.970 nan 8.190 nan 0.000 0.477 252 V N 2.115 122.038 119.914 0.014 0.000 3.019 252 V HA 1.091 5.211 4.120 -0.000 0.000 0.317 252 V C -0.107 175.958 176.094 -0.048 0.000 1.094 252 V CA -0.443 61.852 62.300 -0.008 0.000 1.000 252 V CB 1.643 33.474 31.823 0.013 0.000 1.060 252 V HN 1.205 nan 8.190 nan 0.000 0.443 253 A N 2.175 124.978 122.820 -0.029 0.000 2.588 253 A HA 0.783 5.103 4.320 -0.000 0.000 0.290 253 A C -0.371 177.200 177.584 -0.021 0.000 1.136 253 A CA -1.190 50.823 52.037 -0.040 0.000 0.681 253 A CB 1.353 20.339 19.000 -0.024 0.000 1.282 253 A HN 0.907 nan 8.150 nan 0.000 0.421 254 R N 0.315 120.800 120.500 -0.025 0.000 2.694 254 R HA 0.228 4.568 4.340 -0.000 0.000 0.268 254 R C 1.135 177.432 176.300 -0.005 0.000 1.061 254 R CA 0.600 56.690 56.100 -0.018 0.000 1.133 254 R CB 0.489 30.777 30.300 -0.021 0.000 1.020 254 R HN 0.830 nan 8.270 nan 0.000 0.475 255 S N 1.670 117.367 115.700 -0.004 0.000 2.461 255 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 255 S C 0.909 175.511 174.600 0.003 0.000 1.005 255 S CA 0.606 58.809 58.200 0.004 0.000 0.942 255 S CB 0.236 63.436 63.200 0.001 0.000 0.776 255 S HN 0.581 nan 8.310 nan 0.000 0.514 256 M N 0.991 120.589 119.600 -0.003 0.000 2.327 256 M HA 0.541 5.021 4.480 -0.000 0.000 0.298 256 M C 0.164 176.463 176.300 -0.002 0.000 1.065 256 M CA 0.131 55.430 55.300 -0.001 0.000 0.916 256 M CB 1.677 34.273 32.600 -0.005 0.000 1.630 256 M HN 0.393 nan 8.290 nan 0.000 0.442 257 G N 2.693 111.495 108.800 0.003 0.000 2.305 257 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.287 257 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.287 257 G C 0.492 175.393 174.900 0.003 0.000 1.036 257 G CA 0.503 45.605 45.100 0.003 0.000 0.887 257 G HN 1.118 nan 8.290 nan 0.000 0.505 258 G N -0.530 108.274 108.800 0.006 0.000 2.813 258 G HA2 0.281 4.241 3.960 -0.000 0.000 0.209 258 G HA3 0.281 4.241 3.960 -0.000 0.000 0.209 258 G C 0.963 175.870 174.900 0.013 0.000 1.150 258 G CA 0.629 45.731 45.100 0.003 0.000 0.785 258 G HN 1.045 nan 8.290 nan 0.000 0.535 259 K N 0.257 120.672 120.400 0.025 0.000 3.069 259 K HA -0.211 4.108 4.320 -0.000 0.000 0.267 259 K C 1.616 178.256 176.600 0.066 0.000 1.082 259 K CA 0.863 57.175 56.287 0.042 0.000 0.782 259 K CB -1.007 31.515 32.500 0.036 0.000 1.230 259 K HN 0.676 nan 8.250 nan 0.000 0.488 260 E N 1.087 121.327 120.200 0.066 0.000 2.160 260 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 260 E C 1.168 177.858 176.600 0.149 0.000 0.991 260 E CA 2.063 58.519 56.400 0.094 0.000 0.810 260 E CB -0.143 29.597 29.700 0.067 0.000 0.742 260 E HN 0.630 nan 8.360 nan 0.000 0.466 261 D N 2.079 122.558 120.400 0.131 0.000 2.097 261 D HA -0.178 4.461 4.640 -0.000 0.000 0.197 261 D C 2.350 178.760 176.300 0.184 0.000 0.984 261 D CA 0.958 55.059 54.000 0.168 0.000 0.826 261 D CB -0.850 40.021 40.800 0.118 0.000 0.973 261 D HN 0.293 nan 8.370 nan 0.000 0.460 262 L N -0.133 121.167 121.223 0.129 0.000 2.141 262 L HA -0.013 4.326 4.340 -0.000 0.000 0.209 262 L C 2.766 179.714 176.870 0.131 0.000 1.094 262 L CA 0.563 55.467 54.840 0.107 0.000 0.763 262 L CB -0.362 41.744 42.059 0.079 0.000 0.908 262 L HN -0.016 nan 8.230 nan 0.000 0.437 263 I N -0.721 119.951 120.570 0.168 0.000 2.179 263 I HA -0.351 3.819 4.170 -0.000 0.000 0.242 263 I C 2.496 178.754 176.117 0.235 0.000 1.088 263 I CA 1.698 63.128 61.300 0.217 0.000 1.357 263 I CB -0.361 37.759 38.000 0.201 0.000 1.051 263 I HN 0.512 nan 8.210 nan 0.000 0.409 264 W N 2.140 123.489 121.300 0.083 0.000 2.381 264 W HA -0.222 4.438 4.660 0.000 0.000 0.301 264 W C 2.271 178.842 176.519 0.087 0.000 1.205 264 W CA 1.662 59.051 57.345 0.074 0.000 1.285 264 W CB -0.088 29.414 29.460 0.070 0.000 1.133 264 W HN 0.221 nan 8.180 nan 0.000 0.521 265 E N 0.739 120.874 120.200 -0.108 0.000 2.051 265 E HA -0.296 4.054 4.350 -0.000 0.000 0.192 265 E C 2.350 178.849 176.600 -0.168 0.000 0.991 265 E CA 1.740 58.027 56.400 -0.190 0.000 0.799 265 E CB -0.495 29.201 29.700 -0.008 0.000 0.748 265 E HN 0.251 nan 8.360 nan 0.000 0.449 266 L N 0.775 121.968 121.223 -0.050 0.000 2.017 266 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 266 L C 2.126 178.999 176.870 0.004 0.000 1.073 266 L CA 1.626 56.469 54.840 0.006 0.000 0.745 266 L CB -0.339 41.770 42.059 0.084 0.000 0.894 266 L HN 0.197 nan 8.230 nan 0.000 0.432 267 L N -0.308 120.871 121.223 -0.074 0.000 2.156 267 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 267 L C 2.304 179.068 176.870 -0.176 0.000 1.095 267 L CA 1.196 55.944 54.840 -0.153 0.000 0.770 267 L CB -0.760 41.043 42.059 -0.428 0.000 0.914 267 L HN 0.418 nan 8.230 nan 0.000 0.439 268 N N -0.022 118.363 118.700 -0.525 0.000 2.188 268 N HA -0.177 4.563 4.740 -0.000 0.000 0.184 268 N C 1.889 177.286 175.510 -0.188 0.000 1.018 268 N CA 1.250 53.966 53.050 -0.556 0.000 0.858 268 N CB 0.102 37.964 38.487 -1.042 0.000 0.989 268 N HN 0.304 nan 8.380 nan 0.000 0.426 269 Q N -0.682 119.052 119.800 -0.110 0.000 2.187 269 Q HA 0.075 4.415 4.340 -0.000 0.000 0.199 269 Q C 1.913 178.029 176.000 0.194 0.000 0.957 269 Q CA 1.091 56.927 55.803 0.055 0.000 0.857 269 Q CB -0.087 28.704 28.738 0.088 0.000 0.929 269 Q HN 0.457 nan 8.270 nan 0.000 0.453 270 A N 1.893 124.835 122.820 0.203 0.000 1.902 270 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 270 A C 2.076 179.798 177.584 0.229 0.000 1.181 270 A CA 1.730 53.986 52.037 0.364 0.000 0.623 270 A CB -0.552 18.704 19.000 0.426 0.000 0.818 270 A HN 0.513 nan 8.150 nan 0.000 0.443 271 Q N -0.828 119.047 119.800 0.126 0.000 2.230 271 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 271 Q C 1.616 177.611 176.000 -0.009 0.000 0.963 271 Q CA 1.378 57.209 55.803 0.046 0.000 0.866 271 Q CB -0.301 28.500 28.738 0.106 0.000 0.931 271 Q HN 0.724 nan 8.270 nan 0.000 0.452 272 E N 0.171 120.343 120.200 -0.047 0.000 2.072 272 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 272 E C 1.604 178.005 176.600 -0.332 0.000 0.982 272 E CA 1.283 57.575 56.400 -0.179 0.000 0.803 272 E CB 0.068 29.620 29.700 -0.246 0.000 0.755 272 E HN 0.617 nan 8.360 nan 0.000 0.453 273 H N -1.683 117.208 119.070 -0.299 0.000 2.415 273 H HA 0.030 4.586 4.556 -0.000 0.000 0.297 273 H C 0.585 175.431 175.328 -0.803 0.000 1.048 273 H CA 0.941 56.585 56.048 -0.674 0.000 1.365 273 H CB 0.306 29.376 29.762 -1.152 0.000 1.421 273 H HN 0.064 nan 8.280 nan 0.000 0.533 274 F N -0.126 119.896 119.950 0.120 0.000 2.764 274 F HA 0.350 4.877 4.527 -0.000 0.000 0.310 274 F C 1.397 177.097 175.800 -0.165 0.000 1.124 274 F CA -0.316 57.688 58.000 0.007 0.000 1.252 274 F CB 0.124 39.197 39.000 0.121 0.000 1.010 274 F HN 0.051 nan 8.300 nan 0.000 0.518 275 G N 0.305 109.090 108.800 -0.024 0.000 2.525 275 G HA2 0.128 4.088 3.960 -0.000 0.000 0.276 275 G HA3 0.128 4.088 3.960 -0.000 0.000 0.276 275 G C 0.072 174.969 174.900 -0.005 0.000 1.388 275 G CA -0.737 44.345 45.100 -0.030 0.000 1.050 275 G HN -0.011 nan 8.290 nan 0.000 0.520 276 K N 1.251 121.668 120.400 0.028 0.000 2.430 276 K HA 0.024 4.344 4.320 -0.000 0.000 0.280 276 K C -0.346 176.234 176.600 -0.034 0.000 1.063 276 K CA 0.664 56.926 56.287 -0.042 0.000 1.071 276 K CB 0.342 32.761 32.500 -0.136 0.000 0.899 276 K HN 0.573 nan 8.250 nan 0.000 0.473 277 D N 2.029 122.404 120.400 -0.042 0.000 3.059 277 D HA -0.175 4.465 4.640 -0.000 0.000 0.220 277 D C 0.682 176.970 176.300 -0.021 0.000 1.169 277 D CA 0.968 54.951 54.000 -0.030 0.000 0.902 277 D CB -0.338 40.448 40.800 -0.023 0.000 1.116 277 D HN 0.526 nan 8.370 nan 0.000 0.417 278 K N -0.068 120.319 120.400 -0.022 0.000 2.098 278 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 278 K C 1.206 177.803 176.600 -0.006 0.000 1.051 278 K CA 0.560 56.828 56.287 -0.031 0.000 0.957 278 K CB 0.330 32.793 32.500 -0.062 0.000 0.738 278 K HN 0.207 nan 8.250 nan 0.000 0.447 279 S N 0.088 115.814 115.700 0.042 0.000 2.536 279 S HA 0.323 4.793 4.470 -0.000 0.000 0.287 279 S C 0.334 174.978 174.600 0.075 0.000 1.101 279 S CA -0.665 57.597 58.200 0.103 0.000 0.950 279 S CB 1.510 64.889 63.200 0.297 0.000 1.056 279 S HN -0.103 nan 8.310 nan 0.000 0.481 280 K N 2.153 122.596 120.400 0.072 0.000 2.400 280 K HA 0.136 4.456 4.320 -0.000 0.000 0.194 280 K C 0.763 177.391 176.600 0.047 0.000 1.033 280 K CA 0.734 57.046 56.287 0.042 0.000 1.021 280 K CB 0.127 32.651 32.500 0.041 0.000 0.808 280 K HN 0.581 nan 8.250 nan 0.000 0.505 281 E N -0.821 119.433 120.200 0.091 0.000 2.140 281 E HA 0.083 4.432 4.350 -0.000 0.000 0.191 281 E C -0.208 176.318 176.600 -0.122 0.000 0.973 281 E CA 0.438 56.871 56.400 0.055 0.000 0.829 281 E CB 0.232 30.037 29.700 0.175 0.000 0.781 281 E HN 0.034 nan 8.360 nan 0.000 0.466 282 F N -0.085 119.678 119.950 -0.313 0.000 2.641 282 F HA 0.441 4.968 4.527 -0.000 0.000 0.308 282 F C -1.837 173.840 175.800 -0.205 0.000 1.105 282 F CA -0.853 56.855 58.000 -0.486 0.000 0.964 282 F CB 1.639 39.964 39.000 -1.125 0.000 1.294 282 F HN -0.347 nan 8.300 nan 0.000 0.442 283 Q N 4.632 123.702 119.800 -1.217 0.000 2.304 283 Q HA 0.414 4.754 4.340 -0.000 0.000 0.270 283 Q C -0.067 175.210 176.000 -1.204 0.000 1.035 283 Q CA -0.623 54.682 55.803 -0.830 0.000 0.781 283 Q CB 2.201 30.660 28.738 -0.466 0.000 1.261 283 Q HN 0.741 nan 8.270 nan 0.000 0.444 284 L N 1.446 122.129 121.223 -0.899 0.000 2.093 284 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 284 L C 0.345 176.753 176.870 -0.769 0.000 1.085 284 L CA 1.750 56.031 54.840 -0.933 0.000 0.755 284 L CB 0.031 41.341 42.059 -1.249 0.000 0.904 284 L HN 0.718 nan 8.230 nan 0.000 0.435 285 F N -0.819 118.945 119.950 -0.310 0.000 2.730 285 F HA 0.370 4.897 4.527 0.000 0.000 0.295 285 F C 0.766 176.435 175.800 -0.219 0.000 1.143 285 F CA -0.101 57.754 58.000 -0.242 0.000 1.367 285 F CB -0.773 38.036 39.000 -0.319 0.000 0.970 285 F HN 0.081 nan 8.300 nan 0.000 0.514 286 S N -1.825 113.795 115.700 -0.135 0.000 2.636 286 S HA 0.761 5.231 4.470 -0.000 0.000 0.266 286 S C -0.820 173.670 174.600 -0.183 0.000 1.147 286 S CA -0.691 57.433 58.200 -0.126 0.000 0.815 286 S CB 1.967 65.089 63.200 -0.129 0.000 1.119 286 S HN 0.034 nan 8.310 nan 0.000 0.470 287 S N 0.264 115.883 115.700 -0.136 0.000 2.558 287 S HA 0.622 5.092 4.470 -0.000 0.000 0.277 287 S C -2.582 171.913 174.600 -0.175 0.000 1.143 287 S CA -0.863 57.253 58.200 -0.140 0.000 0.865 287 S CB 1.545 64.734 63.200 -0.017 0.000 1.102 287 S HN 0.616 nan 8.310 nan 0.000 0.454 288 P HA 0.049 nan 4.420 nan 0.000 0.229 288 P C 0.681 177.751 177.300 -0.384 0.000 1.160 288 P CA 0.816 63.700 63.100 -0.361 0.000 0.777 288 P CB -0.185 31.232 31.700 -0.471 0.000 0.814 289 H N -0.695 118.372 119.070 -0.005 0.000 2.548 289 H HA 0.377 4.933 4.556 -0.000 0.000 0.268 289 H C 1.378 176.653 175.328 -0.089 0.000 0.975 289 H CA 1.137 57.178 56.048 -0.012 0.000 1.195 289 H CB 0.351 30.150 29.762 0.061 0.000 1.397 289 H HN 0.199 nan 8.280 nan 0.000 0.572 290 G N 0.086 108.888 108.800 0.004 0.000 2.336 290 G HA2 0.162 4.122 3.960 -0.000 0.000 0.300 290 G HA3 0.162 4.122 3.960 -0.000 0.000 0.300 290 G C -1.491 173.420 174.900 0.019 0.000 1.375 290 G CA -1.059 44.027 45.100 -0.023 0.000 0.885 290 G HN -0.003 nan 8.290 nan 0.000 0.599 291 K N 0.510 120.935 120.400 0.042 0.000 2.123 291 K HA 0.495 4.815 4.320 -0.000 0.000 0.259 291 K C -0.558 176.105 176.600 0.105 0.000 0.960 291 K CA -0.528 55.790 56.287 0.052 0.000 0.872 291 K CB 1.261 33.787 32.500 0.042 0.000 1.079 291 K HN 0.531 nan 8.250 nan 0.000 0.440 292 D N 1.232 121.693 120.400 0.102 0.000 2.772 292 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 292 D C -0.541 175.864 176.300 0.175 0.000 1.143 292 D CA 0.910 55.002 54.000 0.155 0.000 0.700 292 D CB -1.296 39.624 40.800 0.200 0.000 1.076 292 D HN 0.385 nan 8.370 nan 0.000 0.430 293 L N 0.206 121.510 121.223 0.136 0.000 2.319 293 L HA 0.290 4.630 4.340 -0.000 0.000 0.280 293 L C 2.028 178.916 176.870 0.029 0.000 1.099 293 L CA -0.540 54.370 54.840 0.118 0.000 0.828 293 L CB 0.691 42.821 42.059 0.118 0.000 1.150 293 L HN 0.135 nan 8.230 nan 0.000 0.442 294 L N 1.306 122.509 121.223 -0.034 0.000 3.417 294 L HA -0.338 4.002 4.340 -0.000 0.000 0.368 294 L C -0.307 176.176 176.870 -0.646 0.000 0.810 294 L CA 1.485 56.109 54.840 -0.360 0.000 3.108 294 L CB -1.216 40.435 42.059 -0.679 0.000 0.687 294 L HN 0.415 nan 8.230 nan 0.000 0.756 295 F N -0.873 119.205 119.950 0.213 0.000 2.629 295 F HA 0.566 5.093 4.527 -0.000 0.000 0.316 295 F C 0.394 176.337 175.800 0.238 0.000 1.081 295 F CA -1.009 57.175 58.000 0.307 0.000 0.954 295 F CB 1.205 40.442 39.000 0.395 0.000 1.337 295 F HN -0.262 nan 8.300 nan 0.000 0.474 296 K N 0.673 121.305 120.400 0.388 0.000 2.270 296 K HA 0.126 4.446 4.320 -0.000 0.000 0.276 296 K C -0.039 176.617 176.600 0.094 0.000 1.023 296 K CA -0.198 56.185 56.287 0.159 0.000 0.955 296 K CB 0.638 33.131 32.500 -0.012 0.000 0.975 296 K HN 0.503 nan 8.250 nan 0.000 0.471 297 D N 0.269 120.677 120.400 0.014 0.000 2.218 297 D HA -0.130 4.510 4.640 -0.000 0.000 0.204 297 D C 1.470 177.667 176.300 -0.170 0.000 0.976 297 D CA 1.264 55.240 54.000 -0.041 0.000 0.853 297 D CB 0.059 40.821 40.800 -0.063 0.000 0.939 297 D HN 0.514 nan 8.370 nan 0.000 0.481 298 S N -0.528 115.044 115.700 -0.213 0.000 2.561 298 S HA 0.242 4.712 4.470 -0.000 0.000 0.225 298 S C 1.075 175.589 174.600 -0.142 0.000 0.977 298 S CA -0.088 57.977 58.200 -0.225 0.000 0.926 298 S CB -0.048 62.938 63.200 -0.357 0.000 0.769 298 S HN 0.210 nan 8.310 nan 0.000 0.533 299 A N 1.034 123.653 122.820 -0.334 0.000 2.386 299 A HA 0.522 4.842 4.320 -0.000 0.000 0.248 299 A C 0.450 177.260 177.584 -1.290 0.000 1.082 299 A CA -0.191 51.383 52.037 -0.772 0.000 0.789 299 A CB 0.097 18.499 19.000 -0.996 0.000 1.025 299 A HN 0.510 nan 8.150 nan 0.000 0.490 300 H N -0.618 117.609 119.070 -1.405 0.000 3.046 300 H HA 0.430 4.986 4.556 -0.000 0.000 0.262 300 H C 0.883 175.360 175.328 -1.418 0.000 1.044 300 H CA 0.867 56.212 56.048 -1.171 0.000 1.209 300 H CB 0.994 30.386 29.762 -0.617 0.000 1.507 300 H HN 1.038 nan 8.280 nan 0.000 0.507 301 G N -1.031 106.619 108.800 -1.916 0.000 2.325 301 G HA2 0.322 4.282 3.960 -0.000 0.000 0.295 301 G HA3 0.322 4.282 3.960 -0.000 0.000 0.295 301 G C -1.874 172.305 174.900 -1.201 0.000 1.274 301 G CA -0.874 43.416 45.100 -1.349 0.000 0.857 301 G HN -0.025 nan 8.290 nan 0.000 0.499 302 F N -0.476 119.527 119.950 0.088 0.000 2.577 302 F HA 0.844 5.370 4.527 -0.000 0.000 0.318 302 F C 0.126 176.266 175.800 0.566 0.000 1.065 302 F CA -0.929 57.266 58.000 0.325 0.000 0.929 302 F CB 2.293 41.503 39.000 0.349 0.000 1.237 302 F HN 0.303 nan 8.300 nan 0.000 0.468 303 L N 1.679 123.292 121.223 0.649 0.000 2.401 303 L HA 0.476 4.816 4.340 -0.000 0.000 0.266 303 L C -0.452 176.476 176.870 0.098 0.000 0.991 303 L CA -1.017 54.029 54.840 0.343 0.000 0.818 303 L CB 2.419 44.615 42.059 0.230 0.000 1.321 303 L HN 0.541 nan 8.230 nan 0.000 0.413 304 K N 1.416 121.592 120.400 -0.373 0.000 2.298 304 K HA 0.379 4.699 4.320 -0.000 0.000 0.280 304 K C -0.675 175.795 176.600 -0.217 0.000 1.032 304 K CA -0.457 55.490 56.287 -0.567 0.000 0.958 304 K CB 1.207 33.009 32.500 -1.163 0.000 0.978 304 K HN 0.313 nan 8.250 nan 0.000 0.472 305 V N 6.325 126.170 119.914 -0.115 0.000 2.775 305 V HA 0.159 4.279 4.120 -0.000 0.000 0.299 305 V C -1.945 174.120 176.094 -0.049 0.000 1.062 305 V CA -1.566 60.717 62.300 -0.027 0.000 1.063 305 V CB 0.947 32.748 31.823 -0.036 0.000 0.994 305 V HN 0.862 nan 8.190 nan 0.000 0.483 306 P HA 0.211 nan 4.420 nan 0.000 0.269 306 P C -2.638 174.661 177.300 -0.002 0.000 1.215 306 P CA -1.141 61.953 63.100 -0.010 0.000 0.780 306 P CB -0.331 31.382 31.700 0.021 0.000 0.898 307 P HA 0.029 nan 4.420 nan 0.000 0.261 307 P C -0.053 177.258 177.300 0.018 0.000 1.183 307 P CA 0.364 63.464 63.100 0.001 0.000 0.761 307 P CB 0.074 31.775 31.700 0.001 0.000 0.785 308 R N -0.274 120.239 120.500 0.022 0.000 3.641 308 R HA -0.214 4.125 4.340 -0.000 0.000 0.286 308 R C 0.303 176.633 176.300 0.050 0.000 1.153 308 R CA 0.369 56.490 56.100 0.034 0.000 0.775 308 R CB -1.853 28.467 30.300 0.032 0.000 1.215 308 R HN 0.542 nan 8.270 nan 0.000 0.474 309 M N 2.059 121.691 119.600 0.055 0.000 2.211 309 M HA 0.058 4.538 4.480 -0.000 0.000 0.356 309 M C 0.656 177.012 176.300 0.094 0.000 1.216 309 M CA 0.014 55.363 55.300 0.081 0.000 1.134 309 M CB 0.543 33.206 32.600 0.106 0.000 1.564 309 M HN 0.138 nan 8.290 nan 0.000 0.463 310 D N 3.782 124.246 120.400 0.107 0.000 2.388 310 D HA 0.264 4.904 4.640 -0.000 0.000 0.254 310 D C 0.507 176.873 176.300 0.109 0.000 1.111 310 D CA -0.174 53.898 54.000 0.120 0.000 0.993 310 D CB 1.116 41.997 40.800 0.135 0.000 1.118 310 D HN 0.710 nan 8.370 nan 0.000 0.502 311 A N 1.233 124.091 122.820 0.063 0.000 1.940 311 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 311 A C 2.062 179.652 177.584 0.009 0.000 1.176 311 A CA 1.558 53.623 52.037 0.046 0.000 0.631 311 A CB -0.580 18.401 19.000 -0.032 0.000 0.814 311 A HN 0.685 nan 8.150 nan 0.000 0.446 312 K N -1.108 119.181 120.400 -0.185 0.000 2.057 312 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 312 K C 2.158 178.777 176.600 0.032 0.000 1.049 312 K CA 1.534 57.764 56.287 -0.095 0.000 0.931 312 K CB -0.303 32.118 32.500 -0.132 0.000 0.714 312 K HN 0.568 nan 8.250 nan 0.000 0.440 313 M N 0.141 119.780 119.600 0.064 0.000 2.175 313 M HA -0.173 4.307 4.480 -0.000 0.000 0.264 313 M C 2.210 178.571 176.300 0.102 0.000 1.063 313 M CA 1.421 56.772 55.300 0.086 0.000 1.119 313 M CB -0.116 32.537 32.600 0.089 0.000 1.377 313 M HN 0.102 nan 8.290 nan 0.000 0.415 314 Y N 1.159 121.490 120.300 0.052 0.000 2.145 314 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 314 Y C 1.757 177.717 175.900 0.100 0.000 1.145 314 Y CA 1.879 60.025 58.100 0.077 0.000 1.148 314 Y CB -0.484 38.029 38.460 0.089 0.000 0.981 314 Y HN 0.176 nan 8.280 nan 0.000 0.507 315 L N -0.169 121.059 121.223 0.009 0.000 2.141 315 L HA 0.093 4.433 4.340 -0.000 0.000 0.209 315 L C 1.158 178.025 176.870 -0.006 0.000 1.094 315 L CA 0.712 55.558 54.840 0.010 0.000 0.763 315 L CB -1.149 41.027 42.059 0.194 0.000 0.908 315 L HN 0.479 nan 8.230 nan 0.000 0.437 316 G N -2.081 106.723 108.800 0.006 0.000 2.719 316 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.686 316 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.686 316 G C -0.199 174.735 174.900 0.058 0.000 1.201 316 G CA -0.126 44.993 45.100 0.031 0.000 0.768 316 G HN 0.043 nan 8.290 nan 0.000 0.629 317 Y N 0.756 121.045 120.300 -0.017 0.000 2.114 317 Y HA -0.206 4.343 4.550 -0.000 0.000 0.282 317 Y C 2.740 178.624 175.900 -0.027 0.000 1.165 317 Y CA 2.947 61.033 58.100 -0.023 0.000 1.148 317 Y CB -0.052 38.395 38.460 -0.021 0.000 0.972 317 Y HN 0.782 nan 8.280 nan 0.000 0.504 318 E N -1.267 118.909 120.200 -0.041 0.000 2.013 318 E HA -0.338 4.012 4.350 -0.000 0.000 0.202 318 E C 2.065 178.602 176.600 -0.105 0.000 1.018 318 E CA 1.849 58.204 56.400 -0.075 0.000 0.834 318 E CB -1.053 28.652 29.700 0.010 0.000 0.770 318 E HN 0.529 nan 8.360 nan 0.000 0.459 319 Y N 1.807 122.005 120.300 -0.168 0.000 2.193 319 Y HA -0.220 4.330 4.550 -0.000 0.000 0.285 319 Y C 2.260 178.020 175.900 -0.234 0.000 1.166 319 Y CA 0.813 58.812 58.100 -0.169 0.000 1.181 319 Y CB -0.404 37.981 38.460 -0.124 0.000 0.976 319 Y HN -0.167 nan 8.280 nan 0.000 0.520 320 V N -1.088 118.628 119.914 -0.331 0.000 2.427 320 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 320 V C 2.264 178.052 176.094 -0.510 0.000 1.051 320 V CA 2.262 64.278 62.300 -0.472 0.000 1.048 320 V CB -1.043 30.597 31.823 -0.305 0.000 0.666 320 V HN 0.389 nan 8.190 nan 0.000 0.456 321 T N 0.501 114.739 114.554 -0.527 0.000 2.746 321 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 321 T C 2.096 176.587 174.700 -0.348 0.000 1.039 321 T CA 1.629 63.436 62.100 -0.489 0.000 1.142 321 T CB -0.405 68.115 68.868 -0.580 0.000 0.866 321 T HN 0.567 nan 8.240 nan 0.000 0.444 322 A N 1.131 123.766 122.820 -0.310 0.000 1.908 322 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 322 A C 2.287 179.683 177.584 -0.313 0.000 1.181 322 A CA 1.289 53.175 52.037 -0.252 0.000 0.627 322 A CB -0.781 18.135 19.000 -0.141 0.000 0.818 322 A HN 0.532 nan 8.150 nan 0.000 0.445 323 I N -1.232 119.068 120.570 -0.450 0.000 2.252 323 I HA -0.246 3.923 4.170 -0.000 0.000 0.245 323 I C 2.830 178.724 176.117 -0.372 0.000 1.102 323 I CA 1.248 62.263 61.300 -0.476 0.000 1.385 323 I CB -0.346 37.185 38.000 -0.783 0.000 1.064 323 I HN 0.307 nan 8.210 nan 0.000 0.414 324 R N 0.799 121.074 120.500 -0.376 0.000 2.073 324 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 324 R C 1.825 178.006 176.300 -0.198 0.000 1.134 324 R CA 1.683 57.641 56.100 -0.237 0.000 0.952 324 R CB -0.469 29.705 30.300 -0.211 0.000 0.850 324 R HN 0.474 nan 8.270 nan 0.000 0.433 325 N N 0.274 118.830 118.700 -0.241 0.000 2.609 325 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 325 N C 1.122 176.395 175.510 -0.396 0.000 1.157 325 N CA 0.008 52.896 53.050 -0.269 0.000 0.918 325 N CB 0.162 38.489 38.487 -0.266 0.000 0.978 325 N HN 0.051 nan 8.380 nan 0.000 0.448 326 L N 0.583 121.607 121.223 -0.331 0.000 2.286 326 L HA 0.145 4.485 4.340 -0.000 0.000 0.203 326 L C 1.962 178.719 176.870 -0.187 0.000 1.068 326 L CA 1.107 55.737 54.840 -0.351 0.000 0.811 326 L CB -0.065 41.878 42.059 -0.193 0.000 0.989 326 L HN -0.110 nan 8.230 nan 0.000 0.467 327 R N -0.441 119.990 120.500 -0.116 0.000 2.066 327 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 327 R C 1.764 178.059 176.300 -0.008 0.000 1.131 327 R CA 1.901 57.986 56.100 -0.025 0.000 0.955 327 R CB -0.132 30.171 30.300 0.005 0.000 0.851 327 R HN 0.448 nan 8.270 nan 0.000 0.432 328 E N -0.794 119.380 120.200 -0.042 0.000 2.098 328 E HA 0.226 4.576 4.350 -0.000 0.000 0.196 328 E C 0.328 176.907 176.600 -0.036 0.000 0.955 328 E CA 0.253 56.646 56.400 -0.011 0.000 0.936 328 E CB 0.006 29.699 29.700 -0.012 0.000 1.054 328 E HN 0.264 nan 8.360 nan 0.000 0.482 329 G N 1.161 109.896 108.800 -0.108 0.000 3.255 329 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.673 329 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.673 329 G C -0.433 174.439 174.900 -0.046 0.000 0.995 329 G CA 0.222 45.206 45.100 -0.194 0.000 0.988 329 G HN 0.152 nan 8.290 nan 0.000 0.540 330 T N 3.055 117.591 114.554 -0.030 0.000 2.841 330 T HA 0.525 4.875 4.350 -0.000 0.000 0.283 330 T C 0.790 175.527 174.700 0.063 0.000 1.000 330 T CA -0.183 61.948 62.100 0.052 0.000 0.977 330 T CB 1.515 70.399 68.868 0.027 0.000 0.979 330 T HN 0.879 nan 8.240 nan 0.000 0.446 331 c N 0.000 118.673 118.600 0.122 0.000 2.653 331 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 331 c CA 0.000 56.393 56.329 0.106 0.000 1.963 331 c CB 0.000 42.571 42.510 0.101 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568