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 1suv_1_D 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 -0.044 120.359 120.400 0.004 0.000 10.695 4 K HA -0.007 4.310 4.320 -0.006 0.000 1.183 4 K C -1.327 175.276 176.600 0.004 0.000 0.894 4 K CA -0.539 55.750 56.287 0.003 0.000 0.695 4 K CB -0.522 31.983 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 4.797 4.350 -0.006 0.000 0.288 5 T C -0.584 174.132 174.700 0.027 0.000 0.980 5 T CA -0.631 61.472 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 4.945 124.888 119.914 0.049 0.000 2.370 6 V HA 0.369 4.485 4.120 -0.006 0.000 0.283 6 V C 0.325 176.488 176.094 0.115 0.000 1.023 6 V CA -0.899 61.457 62.300 0.095 0.000 0.857 6 V CB 1.180 33.109 31.823 0.177 0.000 0.985 6 V HN 0.738 nan 8.190 nan 0.000 0.443 7 R N 4.640 125.182 120.500 0.070 0.000 2.248 7 R HA 0.193 4.529 4.340 -0.006 0.000 0.337 7 R C -0.509 175.831 176.300 0.068 0.000 1.106 7 R CA -0.274 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 4.292 125.613 121.300 0.034 0.000 2.272 8 W HA 0.154 4.812 4.660 -0.004 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 30.885 29.460 0.119 0.000 1.170 8 W HN 0.437 nan 8.180 nan 0.000 0.549 9 c N 6.528 125.018 118.600 -0.183 0.000 2.281 9 c HA 0.676 5.242 4.570 -0.006 0.000 0.336 9 c C 0.420 174.613 174.090 0.171 0.000 1.217 9 c CA -0.329 55.993 56.329 -0.012 0.000 1.730 9 c CB -1.263 41.182 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 4.957 4.320 -0.006 0.000 0.310 10 A C -0.422 177.217 177.584 0.092 0.000 1.202 10 A CA -0.316 51.828 52.037 0.178 0.000 0.837 10 A CB 0.714 19.802 19.000 0.147 0.000 1.139 10 A HN 0.797 nan 8.150 nan 0.000 0.509 11 V N 3.148 123.115 119.914 0.089 0.000 2.320 11 V HA 0.504 4.621 4.120 -0.006 0.000 0.265 11 V C 0.707 176.796 176.094 -0.009 0.000 1.048 11 V CA 0.852 63.174 62.300 0.037 0.000 0.865 11 V CB -0.486 31.372 31.823 0.058 0.000 1.043 11 V HN 1.386 nan 8.190 nan 0.000 0.474 12 S N 3.619 119.294 115.700 -0.042 0.000 3.845 12 S HA -0.161 4.305 4.470 -0.006 0.000 0.641 12 S C 1.377 175.914 174.600 -0.104 0.000 1.900 12 S CA 0.533 58.679 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 -0.162 4.185 4.350 -0.006 0.000 0.194 13 E C 1.714 178.213 176.600 -0.169 0.000 0.997 13 E CA 2.492 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 0.850 nan 8.360 nan 0.000 0.450 14 H N 0.575 119.645 119.070 -0.000 0.000 2.357 14 H HA 0.027 4.580 4.556 -0.006 0.000 0.301 14 H C 2.169 177.515 175.328 0.031 0.000 1.082 14 H CA 1.146 57.207 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 0.632 120.919 120.200 0.145 0.000 2.106 15 E HA -0.141 4.205 4.350 -0.006 0.000 0.192 15 E C 2.467 179.115 176.600 0.081 0.000 0.984 15 E CA 0.629 57.096 56.400 0.112 0.000 0.806 15 E CB -0.058 29.707 29.700 0.109 0.000 0.750 15 E HN 0.496 nan 8.360 nan 0.000 0.458 16 A N 0.886 123.732 122.820 0.043 0.000 1.902 16 A HA -0.166 4.150 4.320 -0.006 0.000 0.217 16 A C 2.366 179.953 177.584 0.005 0.000 1.181 16 A CA 1.810 53.861 52.037 0.025 0.000 0.623 16 A CB -0.742 18.251 19.000 -0.012 0.000 0.818 16 A HN 0.161 nan 8.150 nan 0.000 0.443 17 T N -0.524 114.011 114.554 -0.032 0.000 2.777 17 T HA -0.119 4.227 4.350 -0.006 0.000 0.266 17 T C 1.990 176.665 174.700 -0.040 0.000 1.040 17 T CA 1.648 63.682 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 0.198 120.632 120.400 0.058 0.000 2.097 18 K HA -0.083 4.233 4.320 -0.006 0.000 0.205 18 K C 2.630 179.339 176.600 0.181 0.000 1.050 18 K CA 1.032 57.433 56.287 0.190 0.000 0.938 18 K CB -0.489 32.128 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 -0.123 4.444 4.570 -0.006 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 -0.094 119.726 119.800 0.034 0.000 2.124 20 Q HA -0.139 4.197 4.340 -0.006 0.000 0.202 20 Q C 2.074 178.036 176.000 -0.064 0.000 0.977 20 Q CA 2.304 58.094 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 0.369 116.053 115.700 -0.027 0.000 2.402 21 S HA -0.066 4.400 4.470 -0.006 0.000 0.229 21 S C 1.320 175.683 174.600 -0.394 0.000 1.021 21 S CA 0.832 58.983 58.200 -0.081 0.000 0.974 21 S CB -0.384 62.889 63.200 0.121 0.000 0.800 21 S HN 0.503 nan 8.310 nan 0.000 0.484 22 F N 3.068 122.676 119.950 -0.570 0.000 2.134 22 F HA 0.009 4.532 4.527 -0.007 0.000 0.299 22 F C 2.266 177.789 175.800 -0.461 0.000 1.097 22 F CA 1.224 58.779 58.000 -0.743 0.000 1.264 22 F CB -0.675 38.179 39.000 -0.244 0.000 1.001 22 F HN 0.054 nan 8.300 nan 0.000 0.479 23 R N 0.293 120.611 120.500 -0.305 0.000 2.073 23 R HA -0.164 4.173 4.340 -0.006 0.000 0.234 23 R C 1.899 178.021 176.300 -0.296 0.000 1.134 23 R CA 2.085 57.979 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 4.490 4.640 -0.006 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 4.574 4.556 -0.007 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 -0.778 0.000 1.393 25 H HN 0.118 nan 8.280 nan 0.000 0.520 26 M N 0.670 120.203 119.600 -0.111 0.000 2.229 26 M HA -0.103 4.373 4.480 -0.006 0.000 0.264 26 M C 2.095 178.348 176.300 -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 0.287 120.612 120.400 -0.125 0.000 2.097 27 K HA -0.107 4.209 4.320 -0.006 0.000 0.206 27 K C 2.051 178.605 176.600 -0.077 0.000 1.049 27 K CA 1.751 57.972 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 -0.061 115.601 115.700 -0.064 0.000 2.481 28 S HA -0.064 4.402 4.470 -0.006 0.000 0.231 28 S C 1.797 176.389 174.600 -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 63.131 63.200 -0.016 0.000 0.768 28 S HN 0.181 nan 8.310 nan 0.000 0.520 29 V N -2.373 117.516 119.914 -0.042 0.000 3.484 29 V HA 0.493 4.609 4.120 -0.006 0.000 0.252 29 V C 0.601 176.598 176.094 -0.160 0.000 1.282 29 V CA -0.563 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 3.564 124.055 120.570 -0.131 0.000 2.581 30 I HA 0.436 4.602 4.170 -0.006 0.000 0.288 30 I C -1.965 174.121 176.117 -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 62.773 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 -0.005 115.683 115.700 -0.019 0.000 2.419 32 S HA -0.218 4.248 4.470 -0.006 0.000 0.235 32 S C 0.939 175.530 174.600 -0.015 0.000 1.019 32 S CA 1.698 59.886 58.200 -0.020 0.000 0.982 32 S CB -1.289 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 0.971 121.366 120.400 -0.009 0.000 2.328 33 D HA 0.332 4.968 4.640 -0.006 0.000 0.221 33 D C 0.804 177.103 176.300 -0.003 0.000 1.072 33 D CA 0.151 54.148 54.000 -0.004 0.000 0.850 33 D CB -0.442 40.359 40.800 0.002 0.000 0.922 33 D HN 0.482 nan 8.370 nan 0.000 0.516 34 G N 0.561 109.355 108.800 -0.010 0.000 2.488 34 G HA2 0.531 4.487 3.960 -0.006 0.000 0.318 34 G HA3 0.531 4.487 3.960 -0.006 0.000 0.318 34 G C -2.645 172.245 174.900 -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 -0.175 62.914 63.100 -0.017 0.000 0.786 35 P CB 1.505 33.205 31.700 -0.001 0.000 0.927 36 S N 0.853 116.519 115.700 -0.056 0.000 2.667 36 S HA 0.689 5.155 4.470 -0.006 0.000 0.292 36 S C -0.724 173.812 174.600 -0.107 0.000 1.126 36 S CA -0.744 57.393 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 5.014 4.120 -0.006 0.000 0.306 37 V C 0.223 176.267 176.094 -0.084 0.000 1.045 37 V CA -0.420 61.790 62.300 -0.151 0.000 0.905 37 V CB 1.158 32.741 31.823 -0.401 0.000 0.997 37 V HN 1.301 nan 8.190 nan 0.000 0.436 38 A N 2.497 125.319 122.820 0.003 0.000 2.413 38 A HA 0.777 5.093 4.320 -0.006 0.000 0.307 38 A C -0.825 176.801 177.584 0.069 0.000 1.087 38 A CA -0.430 51.613 52.037 0.009 0.000 0.750 38 A CB 1.569 20.574 19.000 0.008 0.000 1.296 38 A HN 0.841 nan 8.150 nan 0.000 0.423 39 c N 1.349 119.983 118.600 0.056 0.000 2.322 39 c HA 0.660 5.226 4.570 -0.006 0.000 0.324 39 c C -0.030 174.100 174.090 0.067 0.000 1.284 39 c CA -0.570 55.817 56.329 0.098 0.000 1.606 39 c CB 0.424 42.982 42.510 0.079 0.000 2.251 39 c HN 0.568 nan 8.230 nan 0.000 0.502 40 V N 3.907 123.869 119.914 0.080 0.000 2.378 40 V HA 0.366 4.483 4.120 -0.006 0.000 0.288 40 V C 0.053 176.170 176.094 0.039 0.000 1.016 40 V CA -0.506 61.818 62.300 0.038 0.000 0.840 40 V CB 1.338 33.171 31.823 0.018 0.000 0.994 40 V HN 0.836 nan 8.190 nan 0.000 0.431 41 K N 5.440 125.852 120.400 0.019 0.000 2.227 41 K HA 0.517 4.833 4.320 -0.006 0.000 0.280 41 K C -0.436 176.159 176.600 -0.009 0.000 1.041 41 K CA -0.518 55.774 56.287 0.009 0.000 0.905 41 K CB 0.657 33.153 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 4.711 4.320 -0.006 0.000 0.244 42 K C 0.111 176.687 176.600 -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 4.357 4.320 -0.006 0.000 0.214 43 A C 0.829 178.368 177.584 -0.074 0.000 1.158 43 A CA 1.282 53.279 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 -2.723 112.935 115.700 -0.070 0.000 2.625 44 S HA 0.415 4.881 4.470 -0.006 0.000 0.271 44 S C 0.646 175.216 174.600 -0.051 0.000 1.161 44 S CA 0.049 58.212 58.200 -0.060 0.000 0.820 44 S CB 0.134 63.267 63.200 -0.112 0.000 1.137 44 S HN 0.819 nan 8.310 nan 0.000 0.470 45 Y N 1.640 121.950 120.300 0.016 0.000 2.293 45 Y HA 0.145 4.691 4.550 -0.006 0.000 0.291 45 Y C 1.725 177.632 175.900 0.013 0.000 1.137 45 Y CA 1.325 59.445 58.100 0.033 0.000 1.202 45 Y CB -0.518 37.986 38.460 0.074 0.000 0.990 45 Y HN 0.466 nan 8.280 nan 0.000 0.537 46 L N 1.463 122.035 121.223 -1.085 0.000 2.141 46 L HA -0.124 4.212 4.340 -0.006 0.000 0.209 46 L C 1.406 178.083 176.870 -0.322 0.000 1.094 46 L CA 1.668 56.043 54.840 -0.775 0.000 0.763 46 L CB -1.028 40.578 42.059 -0.756 0.000 0.908 46 L HN 0.253 nan 8.230 nan 0.000 0.437 47 D N -1.547 118.710 120.400 -0.238 0.000 2.224 47 D HA -0.127 4.509 4.640 -0.006 0.000 0.205 47 D C 2.314 178.555 176.300 -0.098 0.000 0.965 47 D CA 1.200 55.119 54.000 -0.135 0.000 0.852 47 D CB -0.301 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 0.418 118.968 118.600 -0.085 0.000 2.457 48 c HA 0.039 4.605 4.570 -0.006 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 0.322 nan 8.230 nan 0.000 0.493 49 I N 0.611 121.152 120.570 -0.049 0.000 2.226 49 I HA -0.193 3.973 4.170 -0.006 0.000 0.245 49 I C 2.664 178.749 176.117 -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 0.326 nan 8.210 nan 0.000 0.413 50 R N 0.858 121.315 120.500 -0.070 0.000 2.075 50 R HA -0.040 4.296 4.340 -0.006 0.000 0.232 50 R C 2.337 178.603 176.300 -0.057 0.000 1.126 50 R CA 1.454 57.516 56.100 -0.064 0.000 0.963 50 R CB -0.956 29.302 30.300 -0.070 0.000 0.858 50 R HN 0.340 nan 8.270 nan 0.000 0.435 51 A N 1.365 124.149 122.820 -0.059 0.000 1.940 51 A HA -0.117 4.199 4.320 -0.006 0.000 0.219 51 A C 2.298 179.849 177.584 -0.055 0.000 1.176 51 A CA 1.222 53.226 52.037 -0.054 0.000 0.631 51 A CB -0.488 18.480 19.000 -0.054 0.000 0.814 51 A HN 0.193 nan 8.150 nan 0.000 0.446 52 I N -0.547 119.985 120.570 -0.062 0.000 2.286 52 I HA -0.201 3.965 4.170 -0.006 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 0.336 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 4.260 4.320 -0.006 0.000 0.219 53 A C 2.292 179.853 177.584 -0.039 0.000 1.169 53 A CA 1.682 53.693 52.037 -0.043 0.000 0.635 53 A CB -0.600 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 -1.380 121.416 122.820 -0.040 0.000 2.278 54 A HA 0.296 4.612 4.320 -0.006 0.000 0.212 54 A C 0.891 178.455 177.584 -0.032 0.000 1.213 54 A CA 0.708 52.724 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 -0.720 117.960 118.700 -0.034 0.000 2.776 55 N HA -0.138 4.598 4.740 -0.006 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 4.716 4.350 -0.006 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 0.287 123.079 122.820 -0.047 0.000 2.588 57 A HA 0.470 4.786 4.320 -0.006 0.000 0.290 57 A C -0.664 176.871 177.584 -0.082 0.000 1.136 57 A CA -0.569 51.430 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 -0.750 119.581 120.400 -0.116 0.000 2.482 58 D HA 0.438 5.075 4.640 -0.006 0.000 0.251 58 D C 0.441 176.608 176.300 -0.221 0.000 1.073 58 D CA 1.335 55.261 54.000 -0.124 0.000 0.892 58 D CB 1.131 41.891 40.800 -0.067 0.000 1.202 58 D HN 0.850 nan 8.370 nan 0.000 0.496 59 A N 0.482 123.047 122.820 -0.424 0.000 2.572 59 A HA 0.669 4.985 4.320 -0.006 0.000 0.295 59 A C -1.558 175.410 177.584 -1.028 0.000 1.072 59 A CA -0.618 50.996 52.037 -0.705 0.000 0.691 59 A CB 2.447 20.872 19.000 -0.959 0.000 1.291 59 A HN -0.056 nan 8.150 nan 0.000 0.404 60 V N 0.413 119.905 119.914 -0.704 0.000 3.098 60 V HA 0.636 4.753 4.120 -0.006 0.000 0.294 60 V C -0.869 175.211 176.094 -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 7.005 121.692 114.554 0.222 0.000 2.799 61 T HA 0.716 5.062 4.350 -0.006 0.000 0.286 61 T C -0.474 174.366 174.700 0.234 0.000 0.973 61 T CA -0.172 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 4.843 4.340 -0.006 0.000 0.264 62 L C -0.010 176.794 176.870 -0.111 0.000 1.008 62 L CA -1.260 53.615 54.840 0.060 0.000 0.819 62 L CB 2.203 44.302 42.059 0.066 0.000 1.339 62 L HN 0.602 nan 8.230 nan 0.000 0.420 63 D N 0.557 120.696 120.400 -0.434 0.000 2.372 63 D HA 0.248 4.884 4.640 -0.006 0.000 0.243 63 D C 0.973 177.210 176.300 -0.105 0.000 1.121 63 D CA 0.355 53.866 54.000 -0.814 0.000 0.898 63 D CB 1.759 42.230 40.800 -0.549 0.000 1.202 63 D HN 0.609 nan 8.370 nan 0.000 0.428 64 A N 3.007 125.913 122.820 0.143 0.000 1.948 64 A HA -0.093 4.223 4.320 -0.006 0.000 0.220 64 A C 2.095 179.895 177.584 0.359 0.000 1.177 64 A CA 1.867 54.105 52.037 0.334 0.000 0.636 64 A CB -1.244 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 3.853 3.960 -0.006 0.000 0.219 65 G HA3 -0.103 3.853 3.960 -0.006 0.000 0.219 65 G C 1.432 176.433 174.900 0.168 0.000 1.135 65 G CA 0.983 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 0.388 121.663 121.223 0.086 0.000 2.418 66 L HA 0.055 4.391 4.340 -0.006 0.000 0.218 66 L C 2.717 179.676 176.870 0.147 0.000 1.125 66 L CA -0.124 54.749 54.840 0.055 0.000 0.835 66 L CB -0.126 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 -0.595 119.425 119.914 0.175 0.000 2.490 67 V HA -0.319 3.798 4.120 -0.006 0.000 0.250 67 V C 2.254 178.485 176.094 0.229 0.000 1.061 67 V CA 1.751 64.170 62.300 0.198 0.000 1.064 67 V CB -0.634 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 1.614 121.989 120.300 0.125 0.000 2.145 68 Y HA -0.224 4.323 4.550 -0.005 0.000 0.286 68 Y C 2.324 178.346 175.900 0.205 0.000 1.145 68 Y CA 2.015 60.179 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 -0.160 4.476 4.640 -0.006 0.000 0.199 69 D C 2.238 178.564 176.300 0.042 0.000 0.984 69 D CA 1.491 55.537 54.000 0.077 0.000 0.834 69 D CB -0.602 40.307 40.800 0.182 0.000 0.955 69 D HN 0.475 nan 8.370 nan 0.000 0.465 70 A N 0.030 122.910 122.820 0.100 0.000 2.015 70 A HA -0.181 4.135 4.320 -0.006 0.000 0.219 70 A C 2.091 179.704 177.584 0.049 0.000 1.163 70 A CA 1.117 53.201 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 0.561 120.810 120.300 -0.085 0.000 2.314 71 Y HA 0.194 4.743 4.550 -0.001 0.000 0.293 71 Y C 0.557 176.376 175.900 -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 1.874 122.867 121.223 -0.383 0.000 2.499 72 L HA 0.168 4.504 4.340 -0.006 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 -0.050 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 3.726 126.378 122.820 -0.281 0.000 2.407 73 A HA 0.412 4.728 4.320 -0.006 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 -0.058 177.190 177.300 -0.086 0.000 1.494 74 P CA 0.078 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 1.259 119.901 118.700 -0.097 0.000 2.220 75 N HA -0.077 4.659 4.740 -0.006 0.000 0.182 75 N C 0.105 175.565 175.510 -0.084 0.000 1.023 75 N CA 0.444 53.447 53.050 -0.078 0.000 0.856 75 N CB -0.737 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 0.292 118.915 118.700 -0.129 0.000 2.714 76 N HA -0.165 4.572 4.740 -0.006 0.000 0.252 76 N C -1.226 174.259 175.510 -0.043 0.000 1.014 76 N CA 0.093 53.066 53.050 -0.128 0.000 0.735 76 N CB -1.311 37.100 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 4.738 4.340 -0.006 0.000 0.261 77 L C 0.888 177.794 176.870 0.061 0.000 1.153 77 L CA -0.359 54.491 54.840 0.016 0.000 0.808 77 L CB 0.867 42.934 42.059 0.014 0.000 1.126 77 L HN 0.253 nan 8.230 nan 0.000 0.460 78 K N 1.124 121.551 120.400 0.045 0.000 2.395 78 K HA 0.629 4.945 4.320 -0.006 0.000 0.247 78 K C -2.866 173.743 176.600 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 -0.544 62.485 63.100 -0.119 0.000 0.778 79 P CB 1.387 32.869 31.700 -0.364 0.000 0.895 80 V N 1.484 121.373 119.914 -0.042 0.000 3.371 80 V HA 0.272 4.388 4.120 -0.006 0.000 0.246 80 V C 0.391 176.502 176.094 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 32.254 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 5.024 4.120 -0.006 0.000 0.309 81 V C -0.155 176.065 176.094 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 3.181 126.168 122.820 0.279 0.000 2.340 82 A HA 0.800 5.116 4.320 -0.006 0.000 0.331 82 A C -0.251 177.596 177.584 0.438 0.000 1.140 82 A CA -0.623 51.617 52.037 0.338 0.000 0.801 82 A CB 0.882 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 -0.004 120.414 120.200 0.363 0.000 2.374 83 E HA 0.478 4.824 4.350 -0.006 0.000 0.260 83 E C -1.006 175.467 176.600 -0.212 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 -0.032 0.000 1.014 83 E HN 0.548 nan 8.360 nan 0.000 0.427 84 F N -0.273 119.324 119.950 -0.588 0.000 2.588 84 F HA 0.587 5.110 4.527 -0.007 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 -0.672 0.000 0.931 84 F CB 0.654 39.492 39.000 -0.271 0.000 1.260 84 F HN 0.284 nan 8.300 nan 0.000 0.465 85 Y N 0.607 120.927 120.300 0.034 0.000 2.753 85 Y HA 0.809 5.355 4.550 -0.007 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 1.055 39.416 38.460 -0.166 0.000 1.361 85 Y HN 1.042 nan 8.280 nan 0.000 0.545 86 G N 0.535 109.292 108.800 -0.071 0.000 4.269 86 G HA2 -0.098 3.858 3.960 -0.006 0.000 0.290 86 G HA3 -0.098 3.858 3.960 -0.006 0.000 0.290 86 G C -0.101 174.432 174.900 -0.610 0.000 1.570 86 G CA 0.312 45.276 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 0.664 5.131 4.470 -0.006 0.000 0.268 87 S C 0.277 174.833 174.600 -0.072 0.000 1.156 87 S CA 0.318 58.271 58.200 -0.411 0.000 0.817 87 S CB 1.524 64.606 63.200 -0.196 0.000 1.122 87 S HN 0.826 nan 8.310 nan 0.000 0.466 88 K N 0.487 120.916 120.400 0.048 0.000 2.288 88 K HA 0.037 4.353 4.320 -0.006 0.000 0.201 88 K C 1.237 177.803 176.600 -0.058 0.000 1.048 88 K CA 1.371 57.715 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 0.603 nan 8.250 nan 0.000 0.461 89 E N 1.091 121.259 120.200 -0.053 0.000 2.072 89 E HA -0.131 4.216 4.350 -0.006 0.000 0.191 89 E C 0.135 176.682 176.600 -0.089 0.000 0.985 89 E CA 1.117 57.479 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 4.772 4.640 -0.006 0.000 0.255 90 D C -2.748 173.480 176.300 -0.120 0.000 1.257 90 D CA -2.424 51.518 54.000 -0.097 0.000 0.890 90 D CB 0.683 41.452 40.800 -0.052 0.000 1.267 90 D HN -0.199 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 -0.036 62.900 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 4.694 4.340 -0.006 0.000 0.265 92 Q C 0.242 176.226 176.000 -0.027 0.000 0.985 92 Q CA -0.608 55.108 55.803 -0.144 0.000 0.849 92 Q CB 1.148 29.596 28.738 -0.483 0.000 1.274 92 Q HN 0.424 nan 8.270 nan 0.000 0.449 93 T N -0.694 113.938 114.554 0.129 0.000 3.260 93 T HA 0.442 4.789 4.350 -0.006 0.000 0.254 93 T C -0.224 174.700 174.700 0.372 0.000 0.951 93 T CA -0.357 61.892 62.100 0.248 0.000 0.918 93 T CB -0.856 68.155 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 5.309 4.527 -0.007 0.000 0.316 94 F C -1.630 174.245 175.800 0.125 0.000 1.164 94 F CA -2.248 55.808 58.000 0.093 0.000 0.924 94 F CB 0.869 39.778 39.000 -0.152 0.000 1.348 94 F HN 0.110 nan 8.300 nan 0.000 0.467 95 Y N -1.594 118.630 120.300 -0.127 0.000 2.705 95 Y HA 0.765 5.311 4.550 -0.007 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 0.762 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 5.257 4.550 -0.006 0.000 0.336 96 Y C 0.256 176.287 175.900 0.218 0.000 1.036 96 Y CA -0.893 57.263 58.100 0.093 0.000 1.125 96 Y CB 1.723 40.140 38.460 -0.072 0.000 1.194 96 Y HN 0.872 nan 8.280 nan 0.000 0.469 97 A N 3.757 126.756 122.820 0.298 0.000 2.309 97 A HA 0.655 4.971 4.320 -0.006 0.000 0.290 97 A C -0.266 177.521 177.584 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 18.839 19.000 0.216 0.000 1.118 97 A HN 0.714 nan 8.150 nan 0.000 0.523 98 V N -0.801 119.300 119.914 0.312 0.000 3.126 98 V HA 0.967 5.084 4.120 -0.006 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 1.714 124.655 122.820 0.202 0.000 2.323 99 A HA 0.795 5.111 4.320 -0.006 0.000 0.305 99 A C -0.644 176.942 177.584 0.004 0.000 1.275 99 A CA -0.550 51.537 52.037 0.084 0.000 0.804 99 A CB 0.904 20.007 19.000 0.172 0.000 1.152 99 A HN 1.167 nan 8.150 nan 0.000 0.487 100 V N 3.352 123.241 119.914 -0.042 0.000 2.481 100 V HA 0.640 4.756 4.120 -0.006 0.000 0.286 100 V C 0.376 176.470 176.094 0.001 0.000 1.042 100 V CA -0.195 62.117 62.300 0.020 0.000 0.928 100 V CB 1.122 32.992 31.823 0.078 0.000 0.986 100 V HN 1.060 nan 8.190 nan 0.000 0.462 101 V N 1.854 121.797 119.914 0.049 0.000 3.181 101 V HA 0.687 4.803 4.120 -0.006 0.000 0.308 101 V C -0.692 175.430 176.094 0.048 0.000 1.214 101 V CA -1.346 60.961 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 0.811 121.175 120.400 -0.059 0.000 2.118 102 K HA 0.428 4.744 4.320 -0.006 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 33.460 32.500 -0.251 0.000 1.021 102 K HN 0.780 nan 8.250 nan 0.000 0.463 103 K N 2.063 122.317 120.400 -0.243 0.000 2.484 103 K HA -0.123 4.193 4.320 -0.006 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 0.241 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 1.834 122.170 120.400 -0.108 0.000 2.945 104 D HA -0.169 4.467 4.640 -0.006 0.000 0.225 104 D C 0.520 176.785 176.300 -0.059 0.000 1.158 104 D CA 1.486 55.441 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 -0.837 114.814 115.700 -0.081 0.000 2.522 105 S HA 0.247 4.713 4.470 -0.006 0.000 0.227 105 S C 1.607 176.266 174.600 0.099 0.000 0.986 105 S CA 0.777 58.989 58.200 0.019 0.000 0.929 105 S CB 0.478 63.727 63.200 0.081 0.000 0.769 105 S HN 1.092 nan 8.310 nan 0.000 0.529 106 G N 1.609 110.395 108.800 -0.023 0.000 2.324 106 G HA2 -0.142 3.814 3.960 -0.006 0.000 0.292 106 G HA3 -0.142 3.814 3.960 -0.006 0.000 0.292 106 G C -0.340 174.666 174.900 0.177 0.000 1.079 106 G CA 0.203 45.326 45.100 0.039 0.000 1.026 106 G HN 1.263 nan 8.290 nan 0.000 0.506 107 F N -2.510 117.444 119.950 0.007 0.000 2.665 107 F HA 0.823 5.346 4.527 -0.006 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 0.952 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 1.706 121.623 119.800 0.195 0.000 2.286 108 Q HA 0.389 4.726 4.340 -0.006 0.000 0.250 108 Q C 0.873 177.031 176.000 0.262 0.000 1.021 108 Q CA -0.962 54.912 55.803 0.118 0.000 0.930 108 Q CB 1.531 30.320 28.738 0.085 0.000 1.266 108 Q HN 1.056 nan 8.270 nan 0.000 0.491 109 M N 1.757 121.474 119.600 0.194 0.000 2.279 109 M HA -0.183 4.294 4.480 -0.006 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 4.686 4.740 -0.006 0.000 0.192 110 N C 0.021 175.617 175.510 0.144 0.000 1.141 110 N CA 0.366 53.502 53.050 0.144 0.000 0.851 110 N CB -0.306 38.238 38.487 0.095 0.000 0.976 110 N HN 0.541 nan 8.380 nan 0.000 0.465 111 Q N -0.045 119.865 119.800 0.184 0.000 2.182 111 Q HA 0.376 4.712 4.340 -0.006 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 0.644 29.477 28.738 0.159 0.000 1.237 111 Q HN 0.211 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 4.428 4.340 -0.006 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 0.049 4.386 4.340 -0.006 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 -0.433 0.000 2.176 114 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.253 114 G HA3 -0.233 3.723 3.960 -0.006 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 4.877 4.320 -0.006 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 -0.247 0.000 1.108 115 K HN 0.278 nan 8.250 nan 0.000 0.485 116 K N 0.962 121.342 120.400 -0.034 0.000 2.185 116 K HA 0.246 4.562 4.320 -0.006 0.000 0.269 116 K C -0.337 176.145 176.600 -0.197 0.000 0.987 116 K CA -0.433 55.824 56.287 -0.051 0.000 0.865 116 K CB 1.445 33.927 32.500 -0.030 0.000 1.090 116 K HN 0.665 nan 8.250 nan 0.000 0.450 117 S N 0.705 116.206 115.700 -0.333 0.000 2.501 117 S HA 0.487 4.954 4.470 -0.006 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 0.924 63.567 63.200 -0.928 0.000 1.042 117 S HN 0.580 nan 8.310 nan 0.000 0.494 118 c N 4.112 122.511 118.600 -0.335 0.000 2.301 118 c HA 0.610 5.176 4.570 -0.006 0.000 0.323 118 c C 0.014 173.985 174.090 -0.198 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 1.199 120.367 119.070 0.164 0.000 2.573 119 H HA 0.277 4.830 4.556 -0.006 0.000 0.351 119 H C 0.992 176.388 175.328 0.113 0.000 1.163 119 H CA -0.089 56.104 56.048 0.242 0.000 1.205 119 H CB 1.864 31.835 29.762 0.349 0.000 1.605 119 H HN 0.689 nan 8.280 nan 0.000 0.525 120 T N -0.210 114.445 114.554 0.169 0.000 2.857 120 T HA 0.151 4.498 4.350 -0.006 0.000 0.266 120 T C 1.019 175.623 174.700 -0.160 0.000 1.048 120 T CA 0.611 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 0.469 109.265 108.800 -0.006 0.000 2.402 121 G HA2 0.415 4.371 3.960 -0.006 0.000 0.301 121 G HA3 0.415 4.371 3.960 -0.006 0.000 0.301 121 G C -1.627 173.212 174.900 -0.101 0.000 1.615 121 G CA -1.024 44.052 45.100 -0.041 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 4.789 4.340 -0.006 0.000 0.276 122 L C 1.678 178.275 176.870 -0.454 0.000 1.212 122 L CA 2.496 56.919 54.840 -0.696 0.000 0.893 122 L CB 0.672 42.371 42.059 -0.600 0.000 1.138 122 L HN 2.301 nan 8.230 nan 0.000 0.491 123 G N 3.318 111.790 108.800 -0.548 0.000 2.184 123 G HA2 -0.303 3.654 3.960 -0.006 0.000 0.264 123 G HA3 -0.303 3.654 3.960 -0.006 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 0.594 121.139 120.500 0.074 0.000 2.490 124 R HA 0.586 4.922 4.340 -0.006 0.000 0.278 124 R C 1.681 178.122 176.300 0.234 0.000 1.069 124 R CA 0.087 56.243 56.100 0.094 0.000 1.080 124 R CB 0.795 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 1.666 117.521 115.700 0.257 0.000 2.378 125 S HA -0.289 4.178 4.470 -0.006 0.000 0.221 125 S C 1.915 176.658 174.600 0.238 0.000 1.037 125 S CA 1.868 60.231 58.200 0.273 0.000 1.069 125 S CB -0.313 62.991 63.200 0.174 0.000 1.006 125 S HN 0.796 nan 8.310 nan 0.000 0.423 126 A N 1.055 124.054 122.820 0.297 0.000 1.897 126 A HA 0.192 4.508 4.320 -0.006 0.000 0.215 126 A C 2.290 180.059 177.584 0.308 0.000 1.181 126 A CA 1.555 53.782 52.037 0.317 0.000 0.620 126 A CB -1.209 18.086 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 3.941 3.960 -0.006 0.000 0.216 127 G HA3 -0.015 3.941 3.960 -0.006 0.000 0.216 127 G C 1.176 176.367 174.900 0.486 0.000 1.133 127 G CA 0.939 46.252 45.100 0.356 0.000 0.791 127 G HN 0.637 nan 8.290 nan 0.000 0.538 128 W N -0.479 120.893 121.300 0.119 0.000 5.276 128 W HA 0.058 4.714 4.660 -0.006 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 1.778 120.610 118.700 0.220 0.000 2.061 129 N HA -0.195 4.541 4.740 -0.006 0.000 0.193 129 N C 1.488 176.984 175.510 -0.024 0.000 1.030 129 N CA 2.409 55.513 53.050 0.089 0.000 0.856 129 N CB -0.732 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 1.421 122.011 120.570 0.033 0.000 2.163 130 I HA -0.122 4.044 4.170 -0.006 0.000 0.240 130 I C -0.665 175.389 176.117 -0.105 0.000 1.081 130 I CA 1.120 62.420 61.300 0.001 0.000 1.353 130 I CB -2.418 35.617 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 1.357 64.222 63.100 -0.391 0.000 0.844 131 P CB 0.036 31.135 31.700 -1.001 0.000 0.787 132 I N 0.167 120.428 120.570 -0.514 0.000 2.394 132 I HA -0.065 4.101 4.170 -0.006 0.000 0.251 132 I C 2.633 178.560 176.117 -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 35.194 38.000 -0.989 0.000 1.079 132 I HN 0.003 nan 8.210 nan 0.000 0.425 133 G N 0.911 109.556 108.800 -0.257 0.000 2.422 133 G HA2 -0.171 3.785 3.960 -0.006 0.000 0.218 133 G HA3 -0.171 3.785 3.960 -0.006 0.000 0.218 133 G C 1.807 176.639 174.900 -0.113 0.000 1.146 133 G CA 0.303 45.301 45.100 -0.169 0.000 0.769 133 G HN 0.335 nan 8.290 nan 0.000 0.547 134 L N -0.365 120.790 121.223 -0.113 0.000 2.217 134 L HA 0.170 4.507 4.340 -0.006 0.000 0.211 134 L C 2.412 179.233 176.870 -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 -2.519 118.608 121.223 -0.160 0.000 2.585 135 L HA -0.055 4.281 4.340 -0.006 0.000 0.226 135 L C 2.167 178.877 176.870 -0.267 0.000 1.113 135 L CA -0.031 54.655 54.840 -0.258 0.000 0.876 135 L CB -0.395 41.374 42.059 -0.483 0.000 1.072 135 L HN 0.097 nan 8.230 nan 0.000 0.468 136 Y N 0.870 120.997 120.300 -0.289 0.000 2.096 136 Y HA -0.438 4.108 4.550 -0.007 0.000 0.276 136 Y C 2.449 178.233 175.900 -0.192 0.000 1.209 136 Y CA 2.135 60.087 58.100 -0.245 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 -0.055 118.508 118.600 -0.063 0.000 2.539 137 c HA -0.008 4.559 4.570 -0.006 0.000 0.268 137 c C 1.837 175.843 174.090 -0.140 0.000 1.395 137 c CA 0.491 56.754 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 4.750 4.640 -0.006 0.000 0.213 138 D C 0.749 176.978 176.300 -0.118 0.000 0.985 138 D CA 0.382 54.327 54.000 -0.092 0.000 0.879 138 D CB -0.026 40.738 40.800 -0.059 0.000 0.919 138 D HN 0.445 nan 8.370 nan 0.000 0.526 139 L N 1.987 123.017 121.223 -0.320 0.000 2.436 139 L HA 0.251 4.587 4.340 -0.006 0.000 0.265 139 L C -1.942 174.830 176.870 -0.162 0.000 1.168 139 L CA -1.568 53.098 54.840 -0.290 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 2.371 122.530 120.200 -0.068 0.000 2.313 141 E HA 0.332 4.678 4.350 -0.006 0.000 0.272 141 E C -1.776 174.807 176.600 -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 29.493 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 -0.259 177.013 177.300 -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 0.941 121.393 120.500 -0.080 0.000 2.320 143 R HA 0.141 4.477 4.340 -0.006 0.000 0.211 143 R C 0.608 176.895 176.300 -0.021 0.000 0.931 143 R CA 0.209 56.229 56.100 -0.133 0.000 1.071 143 R CB 0.187 30.294 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 4.633 4.320 -0.006 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 0.052 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 62.440 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 2.047 123.281 121.223 0.019 0.000 2.013 146 L HA -0.241 4.096 4.340 -0.006 0.000 0.212 146 L C 2.015 178.864 176.870 -0.035 0.000 1.073 146 L CA 2.119 56.981 54.840 0.036 0.000 0.753 146 L CB -1.188 40.961 42.059 0.150 0.000 0.890 146 L HN 0.363 nan 8.230 nan 0.000 0.432 147 E N -0.581 119.497 120.200 -0.203 0.000 2.130 147 E HA -0.251 4.095 4.350 -0.006 0.000 0.196 147 E C 2.189 178.509 176.600 -0.466 0.000 0.998 147 E CA 1.402 57.499 56.400 -0.504 0.000 0.806 147 E CB -0.246 28.565 29.700 -1.482 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 4.334 4.320 -0.006 0.000 0.204 148 K C 1.950 178.561 176.600 0.018 0.000 1.052 148 K CA 1.156 57.429 56.287 -0.022 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 4.251 4.320 -0.006 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 -0.432 18.495 19.000 -0.122 0.000 0.815 149 A HN 0.126 nan 8.150 nan 0.000 0.443 150 V N -0.188 119.716 119.914 -0.017 0.000 2.358 150 V HA -0.199 3.917 4.120 -0.006 0.000 0.246 150 V C 3.015 179.233 176.094 0.208 0.000 1.047 150 V CA 1.761 64.089 62.300 0.047 0.000 1.035 150 V CB -1.115 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 0.176 0.000 2.019 151 A HA -0.189 4.127 4.320 -0.006 0.000 0.219 151 A C 1.958 179.656 177.584 0.190 0.000 1.164 151 A CA 1.852 54.019 52.037 0.218 0.000 0.644 151 A CB -0.496 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 -1.829 116.954 118.700 0.139 0.000 2.424 152 N HA 0.040 4.776 4.740 -0.006 0.000 0.178 152 N C 1.173 176.739 175.510 0.093 0.000 1.060 152 N CA 0.589 53.701 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 4.700 4.527 -0.006 0.000 0.292 153 F C 0.371 176.038 175.800 -0.222 0.000 1.089 153 F CA 0.464 58.319 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 0.344 120.431 119.950 0.227 0.000 2.368 154 F HA 0.220 4.742 4.527 -0.007 0.000 0.315 154 F C 1.434 177.262 175.800 0.047 0.000 1.145 154 F CA -0.610 57.456 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 -0.175 115.661 115.700 0.226 0.000 2.526 155 S HA 0.605 5.071 4.470 -0.006 0.000 0.247 155 S C 0.073 174.752 174.600 0.131 0.000 1.076 155 S CA 0.013 58.285 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 0.016 108.931 108.800 0.191 0.000 2.535 156 G HA2 0.334 4.291 3.960 -0.006 0.000 0.662 156 G HA3 0.334 4.291 3.960 -0.006 0.000 0.662 156 G C -0.863 174.131 174.900 0.158 0.000 1.417 156 G CA -0.601 44.594 45.100 0.159 0.000 0.866 156 G HN 0.513 nan 8.290 nan 0.000 0.647 157 S N -1.244 114.562 115.700 0.177 0.000 2.705 157 S HA 0.794 5.260 4.470 -0.006 0.000 0.280 157 S C -0.956 173.765 174.600 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 2.186 120.932 118.600 0.243 0.000 2.356 158 c HA 0.835 5.401 4.570 -0.006 0.000 0.324 158 c C -0.357 173.920 174.090 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 41.606 42.510 0.246 0.000 2.036 158 c HN 0.878 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 4.998 4.320 -0.006 0.000 0.332 159 A C -2.844 174.792 177.584 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 19.320 19.000 -0.028 0.000 1.109 159 A HN 0.692 nan 8.150 nan 0.000 0.472 160 P HA 0.252 nan 4.420 nan 0.000 0.266 160 P C 0.449 177.829 177.300 0.133 0.000 1.195 160 P CA 0.357 63.578 63.100 0.202 0.000 0.768 160 P CB 0.280 32.208 31.700 0.379 0.000 0.838 161 c N 0.648 119.331 118.600 0.137 0.000 5.102 161 c HA -0.110 4.456 4.570 -0.006 0.000 0.236 161 c C 1.182 175.296 174.090 0.039 0.000 1.316 161 c CA 0.212 56.607 56.329 0.110 0.000 1.394 161 c CB -2.619 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 0.548 123.374 122.820 0.010 0.000 2.313 162 A HA 0.515 4.832 4.320 -0.006 0.000 0.261 162 A C 0.138 177.784 177.584 0.103 0.000 1.090 162 A CA 0.557 52.604 52.037 0.017 0.000 0.807 162 A CB 0.198 19.190 19.000 -0.015 0.000 1.055 162 A HN 0.449 nan 8.150 nan 0.000 0.492 163 D N 0.986 121.499 120.400 0.188 0.000 2.352 163 D HA 0.323 4.959 4.640 -0.006 0.000 0.245 163 D C 1.307 177.682 176.300 0.126 0.000 1.224 163 D CA 0.672 54.751 54.000 0.132 0.000 0.879 163 D CB 0.827 41.684 40.800 0.095 0.000 1.057 163 D HN 0.484 nan 8.370 nan 0.000 0.491 164 G N 2.730 111.576 108.800 0.077 0.000 2.484 164 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.218 164 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.218 164 G C 1.382 176.285 174.900 0.004 0.000 1.130 164 G CA 0.664 45.805 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 4.292 4.350 -0.006 0.000 0.261 165 T C 1.907 176.500 174.700 -0.177 0.000 1.040 165 T CA 1.546 63.596 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 0.171 120.366 120.400 -0.341 0.000 2.162 166 D HA 0.060 4.696 4.640 -0.006 0.000 0.203 166 D C -0.136 175.611 176.300 -0.922 0.000 0.967 166 D CA 0.775 54.331 54.000 -0.740 0.000 0.840 166 D CB 0.041 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 -0.001 119.975 119.950 0.043 0.000 2.660 167 F HA 0.301 4.824 4.527 -0.008 0.000 0.352 167 F C -1.739 174.101 175.800 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 40.391 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 1.593 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 -0.376 119.527 119.800 0.172 0.000 2.291 169 Q HA -0.009 4.327 4.340 -0.006 0.000 0.205 169 Q C 2.297 178.414 176.000 0.196 0.000 0.970 169 Q CA 0.879 56.785 55.803 0.172 0.000 0.876 169 Q CB -0.812 28.034 28.738 0.180 0.000 0.935 169 Q HN 0.293 nan 8.270 nan 0.000 0.455 170 L N -0.893 120.461 121.223 0.219 0.000 2.465 170 L HA -0.068 4.268 4.340 -0.006 0.000 0.224 170 L C 0.696 177.676 176.870 0.183 0.000 1.145 170 L CA 0.315 55.282 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 -1.688 117.010 118.600 0.163 0.000 3.115 171 c HA 0.104 4.670 4.570 -0.006 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 42.254 42.510 0.119 0.000 2.674 171 c HN 0.478 nan 8.230 nan 0.000 0.582 172 Q N 0.790 120.672 119.800 0.137 0.000 2.170 172 Q HA -0.112 4.225 4.340 -0.006 0.000 0.203 172 Q C 1.489 177.562 176.000 0.122 0.000 0.976 172 Q CA 1.481 57.355 55.803 0.117 0.000 0.858 172 Q CB 0.109 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 -0.559 120.755 121.223 0.150 0.000 2.529 173 L HA 0.096 4.432 4.340 -0.006 0.000 0.223 173 L C 0.523 177.551 176.870 0.264 0.000 1.113 173 L CA 0.321 55.273 54.840 0.187 0.000 0.861 173 L CB 0.641 42.794 42.059 0.157 0.000 1.012 173 L HN 0.443 nan 8.230 nan 0.000 0.461 174 c N -3.456 115.267 118.600 0.206 0.000 3.452 174 c HA 0.495 5.061 4.570 -0.006 0.000 0.251 174 c C -2.676 171.478 174.090 0.106 0.000 1.160 174 c CA -2.321 54.105 56.329 0.163 0.000 1.328 174 c CB -0.323 42.329 42.510 0.237 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 0.117 31.840 31.700 0.039 0.000 0.753 176 G N 2.666 111.499 108.800 0.055 0.000 2.284 176 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.216 176 G HA3 -0.294 3.662 3.960 -0.006 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 1.165 119.817 118.600 0.086 0.000 4.350 177 c HA 0.008 4.574 4.570 -0.006 0.000 0.302 177 c C 1.807 175.958 174.090 0.101 0.000 1.390 177 c CA 0.427 56.821 56.329 0.109 0.000 2.016 177 c CB -2.076 40.495 42.510 0.103 0.000 1.271 177 c HN 2.052 nan 8.230 nan 0.000 0.760 178 G N -0.264 108.585 108.800 0.080 0.000 2.265 178 G HA2 0.233 4.189 3.960 -0.006 0.000 0.240 178 G HA3 0.233 4.189 3.960 -0.006 0.000 0.240 178 G C 0.546 175.469 174.900 0.040 0.000 1.270 178 G CA 0.537 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 3.659 122.241 118.600 -0.030 0.000 2.339 179 c HA 0.687 5.253 4.570 -0.006 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 0.273 4.740 4.470 -0.006 0.000 0.266 180 S C 0.570 174.641 174.600 -0.881 0.000 1.149 180 S CA 0.397 57.943 58.200 -1.091 0.000 0.818 180 S CB 0.546 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 -0.212 114.131 114.554 -0.352 0.000 3.155 181 T HA 0.114 4.460 4.350 -0.006 0.000 0.264 181 T C 1.611 176.407 174.700 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 0.328 0.000 0.921 181 T HN 0.519 nan 8.240 nan 0.000 0.533 182 L N 0.576 121.809 121.223 0.018 0.000 2.291 182 L HA 0.122 4.458 4.340 -0.006 0.000 0.214 182 L C 1.297 178.186 176.870 0.032 0.000 1.120 182 L CA 0.326 55.184 54.840 0.029 0.000 0.799 182 L CB -0.533 41.491 42.059 -0.059 0.000 0.925 182 L HN 0.298 nan 8.230 nan 0.000 0.446 183 N N 0.885 119.601 118.700 0.027 0.000 2.414 183 N HA -0.001 4.735 4.740 -0.006 0.000 0.256 183 N C 0.881 176.468 175.510 0.128 0.000 1.029 183 N CA -0.193 52.893 53.050 0.061 0.000 0.948 183 N CB 1.230 39.781 38.487 0.107 0.000 1.102 183 N HN 0.203 nan 8.380 nan 0.000 0.496 184 Q N 2.826 122.638 119.800 0.020 0.000 2.437 184 Q HA -0.085 4.251 4.340 -0.006 0.000 0.210 184 Q C -0.178 175.958 176.000 0.227 0.000 0.972 184 Q CA 1.285 57.114 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 0.553 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 4.842 4.550 -0.007 0.000 0.266 185 Y C -0.279 175.731 175.900 0.184 0.000 1.178 185 Y CA -2.197 55.985 58.100 0.137 0.000 1.226 185 Y CB -0.222 38.301 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 5.076 4.527 -0.007 0.000 0.337 186 F C 0.968 176.842 175.800 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 3.612 3.960 -0.006 0.000 0.222 187 G HA3 -0.344 3.612 3.960 -0.006 0.000 0.222 187 G C -0.130 174.612 174.900 -0.263 0.000 1.364 187 G CA 0.053 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 4.487 4.550 -0.006 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 -0.761 37.643 38.460 -0.093 0.000 0.975 188 Y HN 0.426 nan 8.280 nan 0.000 0.498 189 S N -0.478 115.335 115.700 0.188 0.000 2.428 189 S HA -0.085 4.382 4.470 -0.006 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 62.547 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 4.022 3.960 -0.006 0.000 0.215 190 G HA3 0.066 4.022 3.960 -0.006 0.000 0.215 190 G C 1.490 176.475 174.900 0.142 0.000 1.156 190 G CA 0.675 45.916 45.100 0.236 0.000 0.793 190 G HN 0.537 nan 8.290 nan 0.000 0.535 191 A N 0.309 123.178 122.820 0.082 0.000 1.969 191 A HA 0.144 4.460 4.320 -0.006 0.000 0.218 191 A C 2.092 179.649 177.584 -0.044 0.000 1.169 191 A CA 1.292 53.328 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 4.465 4.527 -0.007 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 -0.121 38.799 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 4.080 4.320 -0.006 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 4.489 4.570 -0.006 0.000 0.279 194 c C 2.439 176.200 174.090 -0.548 0.000 1.305 194 c CA 0.730 56.358 56.329 -1.168 0.000 1.757 194 c CB -0.858 40.989 42.510 -1.104 0.000 1.962 194 c HN 0.634 nan 8.230 nan 0.000 0.499 195 L N 1.590 122.537 121.223 -0.460 0.000 2.049 195 L HA 0.057 4.393 4.340 -0.006 0.000 0.203 195 L C 2.618 179.313 176.870 -0.291 0.000 1.074 195 L CA 2.403 57.042 54.840 -0.335 0.000 0.749 195 L CB -1.129 40.736 42.059 -0.324 0.000 0.907 195 L HN 0.376 nan 8.230 nan 0.000 0.439 196 K N -0.700 119.422 120.400 -0.463 0.000 2.103 196 K HA -0.227 4.089 4.320 -0.006 0.000 0.207 196 K C 1.479 178.003 176.600 -0.127 0.000 1.048 196 K CA 1.967 58.082 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 -0.859 119.465 120.400 -0.126 0.000 2.312 197 D HA -0.005 4.631 4.640 -0.006 0.000 0.211 197 D C 1.026 177.311 176.300 -0.026 0.000 0.964 197 D CA 1.282 55.269 54.000 -0.023 0.000 0.877 197 D CB 0.308 41.153 40.800 0.075 0.000 0.924 197 D HN 0.568 nan 8.370 nan 0.000 0.515 198 G N -0.292 108.465 108.800 -0.072 0.000 2.141 198 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.231 198 G HA3 -0.261 3.695 3.960 -0.006 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 0.484 nan 8.290 nan 0.000 0.525 199 A N -0.371 122.416 122.820 -0.055 0.000 1.897 199 A HA 0.597 4.913 4.320 -0.006 0.000 0.215 199 A C 1.721 179.272 177.584 -0.055 0.000 1.181 199 A CA 2.221 54.246 52.037 -0.021 0.000 0.620 199 A CB -0.172 18.838 19.000 0.017 0.000 0.821 199 A HN 1.863 nan 8.150 nan 0.000 0.443 200 G N -1.998 106.730 108.800 -0.120 0.000 2.568 200 G HA2 0.467 4.423 3.960 -0.006 0.000 0.313 200 G HA3 0.467 4.423 3.960 -0.006 0.000 0.313 200 G C -0.545 174.295 174.900 -0.100 0.000 1.227 200 G CA -0.077 44.950 45.100 -0.121 0.000 0.979 200 G HN 0.033 nan 8.290 nan 0.000 0.486 201 D N -1.237 119.112 120.400 -0.084 0.000 2.355 201 D HA 0.078 4.714 4.640 -0.006 0.000 0.206 201 D C 0.390 176.734 176.300 0.074 0.000 1.010 201 D CA 0.633 54.642 54.000 0.016 0.000 0.875 201 D CB 1.510 42.289 40.800 -0.034 0.000 0.966 201 D HN 0.131 nan 8.370 nan 0.000 0.512 202 V N 0.108 119.958 119.914 -0.107 0.000 2.888 202 V HA 0.684 4.800 4.120 -0.006 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 5.497 128.034 122.820 -0.473 0.000 2.330 203 A HA 0.839 5.156 4.320 -0.006 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 3.177 123.093 119.950 -0.056 0.000 2.334 204 F HA 0.451 4.974 4.527 -0.006 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 0.941 39.946 39.000 0.008 0.000 1.355 204 F HN 0.518 nan 8.300 nan 0.000 0.532 205 V N 0.118 120.201 119.914 0.280 0.000 3.204 205 V HA 0.674 4.790 4.120 -0.006 0.000 0.308 205 V C -0.581 175.688 176.094 0.293 0.000 1.324 205 V CA -1.343 61.147 62.300 0.318 0.000 1.042 205 V CB 1.768 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 -0.369 120.112 120.400 0.135 0.000 2.211 206 K HA 0.487 4.804 4.320 -0.006 0.000 0.237 206 K C 1.153 177.657 176.600 -0.161 0.000 1.002 206 K CA -0.026 56.249 56.287 -0.020 0.000 0.885 206 K CB 1.040 33.311 32.500 -0.381 0.000 1.136 206 K HN 0.898 nan 8.250 nan 0.000 0.448 207 H N -0.187 118.798 119.070 -0.141 0.000 2.456 207 H HA -0.100 4.452 4.556 -0.006 0.000 0.296 207 H C 1.218 176.387 175.328 -0.264 0.000 1.079 207 H CA 1.830 57.685 56.048 -0.321 0.000 1.322 207 H CB -0.141 29.129 29.762 -0.820 0.000 1.388 207 H HN 0.680 nan 8.280 nan 0.000 0.538 208 S N 0.367 115.591 115.700 -0.794 0.000 2.528 208 S HA -0.037 4.430 4.470 -0.006 0.000 0.219 208 S C 1.767 176.213 174.600 -0.257 0.000 0.985 208 S CA 0.474 58.442 58.200 -0.388 0.000 0.914 208 S CB -0.389 62.460 63.200 -0.584 0.000 0.776 208 S HN 0.396 nan 8.310 nan 0.000 0.526 209 T N 3.106 117.429 114.554 -0.386 0.000 2.653 209 T HA -0.108 4.238 4.350 -0.006 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 -0.568 68.129 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 -0.124 4.042 4.170 -0.006 0.000 0.251 210 I C 1.584 177.212 176.117 -0.816 0.000 1.136 210 I CA 1.348 62.010 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 0.844 120.591 119.950 -0.339 0.000 2.325 211 F HA -0.080 4.443 4.527 -0.007 0.000 0.299 211 F C 2.320 177.986 175.800 -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 4.283 4.350 -0.006 0.000 0.194 212 E C 1.427 177.926 176.600 -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 -0.246 118.285 118.700 -0.281 0.000 2.407 213 N HA 0.106 4.842 4.740 -0.006 0.000 0.182 213 N C 0.000 175.412 175.510 -0.163 0.000 1.079 213 N CA 0.288 53.197 53.050 -0.235 0.000 0.882 213 N CB 1.133 39.405 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 4.781 4.340 -0.006 0.000 0.276 214 L C 0.898 177.728 176.870 -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 43.929 42.059 -0.130 0.000 1.224 214 L HN -0.062 nan 8.230 nan 0.000 0.416 215 A N 2.864 125.672 122.820 -0.021 0.000 2.016 215 A HA 0.036 4.352 4.320 -0.006 0.000 0.217 215 A C 0.748 178.345 177.584 0.022 0.000 1.162 215 A CA 0.715 52.755 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 4.868 4.740 -0.006 0.000 0.280 216 N C 0.524 176.058 175.510 0.040 0.000 1.055 216 N CA -0.339 52.730 53.050 0.033 0.000 0.961 216 N CB 1.475 39.981 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 -0.093 4.223 4.320 -0.006 0.000 0.205 217 K C 1.294 177.925 176.600 0.052 0.000 1.049 217 K CA 0.910 57.232 56.287 0.058 0.000 0.936 217 K CB -0.007 32.529 32.500 0.060 0.000 0.722 217 K HN 0.635 nan 8.250 nan 0.000 0.446 218 A N 1.077 123.923 122.820 0.045 0.000 2.014 218 A HA -0.121 4.195 4.320 -0.006 0.000 0.218 218 A C 1.667 179.284 177.584 0.056 0.000 1.163 218 A CA 1.398 53.460 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 0.292 nan 8.150 nan 0.000 0.449 219 D N -0.414 120.028 120.400 0.070 0.000 2.162 219 D HA -0.053 4.583 4.640 -0.006 0.000 0.203 219 D C 2.070 178.484 176.300 0.191 0.000 0.967 219 D CA 0.705 54.774 54.000 0.115 0.000 0.840 219 D CB -0.178 40.687 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 4.281 4.340 -0.006 0.000 0.218 220 R C 1.183 177.579 176.300 0.159 0.000 1.074 220 R CA 0.607 56.777 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 4.544 4.640 -0.006 0.000 0.216 221 D C 1.473 177.791 176.300 0.029 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 -0.573 119.242 119.800 0.026 0.000 2.444 222 Q HA 0.037 4.373 4.340 -0.006 0.000 0.206 222 Q C -0.305 175.457 176.000 -0.396 0.000 0.948 222 Q CA 0.236 55.936 55.803 -0.172 0.000 0.946 222 Q CB 0.166 28.765 28.738 -0.232 0.000 1.027 222 Q HN 0.391 nan 8.270 nan 0.000 0.513 223 Y N -0.620 119.670 120.300 -0.017 0.000 2.602 223 Y HA 0.445 4.991 4.550 -0.006 0.000 0.342 223 Y C 0.374 176.254 175.900 -0.033 0.000 1.029 223 Y CA -0.976 57.113 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 0.636 120.907 120.200 0.117 0.000 2.459 224 E HA 0.621 4.967 4.350 -0.006 0.000 0.275 224 E C -1.744 174.882 176.600 0.044 0.000 0.987 224 E CA -1.015 55.414 56.400 0.048 0.000 0.828 224 E CB 2.718 32.405 29.700 -0.022 0.000 1.428 224 E HN 0.346 nan 8.360 nan 0.000 0.457 225 L N 1.391 122.633 121.223 0.031 0.000 2.342 225 L HA 0.499 4.836 4.340 -0.006 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 1.966 123.204 121.223 0.024 0.000 2.276 226 L HA 0.389 4.725 4.340 -0.006 0.000 0.286 226 L C -0.489 176.415 176.870 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 0.056 0.000 1.177 226 L HN 0.651 nan 8.230 nan 0.000 0.429 227 c N 3.037 121.656 118.600 0.031 0.000 2.351 227 c HA 0.292 4.858 4.570 -0.006 0.000 0.359 227 c C 1.872 175.978 174.090 0.027 0.000 1.193 227 c CA -0.844 55.498 56.329 0.020 0.000 2.270 227 c CB 1.131 43.637 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 4.249 4.340 -0.006 0.000 0.224 228 L C 1.604 178.483 176.870 0.015 0.000 1.148 228 L CA 1.152 56.004 54.840 0.021 0.000 0.825 228 L CB -0.499 41.561 42.059 0.001 0.000 0.937 228 L HN 0.806 nan 8.230 nan 0.000 0.450 229 D N -1.936 118.467 120.400 0.004 0.000 2.336 229 D HA -0.074 4.562 4.640 -0.006 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 0.211 118.926 118.700 0.024 0.000 2.758 230 N HA -0.148 4.589 4.740 -0.006 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 5.117 4.350 -0.006 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 0.171 120.652 120.500 -0.031 0.000 2.750 232 R HA 0.696 5.032 4.340 -0.006 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 1.607 122.002 120.400 -0.007 0.000 2.433 233 K HA 0.499 4.816 4.320 -0.006 0.000 0.252 233 K C -2.659 173.954 176.600 0.021 0.000 1.015 233 K CA -2.133 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 0.843 178.198 177.300 0.091 0.000 1.246 234 P CA -0.439 62.692 63.100 0.051 0.000 0.795 234 P CB 0.474 32.202 31.700 0.047 0.000 1.006 235 V N -1.865 118.113 119.914 0.108 0.000 3.078 235 V HA -0.181 3.935 4.120 -0.006 0.000 0.265 235 V C 0.695 177.022 176.094 0.389 0.000 1.122 235 V CA 1.816 64.211 62.300 0.157 0.000 1.141 235 V CB -1.561 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 0.666 121.256 120.400 0.316 0.000 2.323 236 D HA -0.023 4.613 4.640 -0.006 0.000 0.209 236 D C 1.542 177.859 176.300 0.029 0.000 0.973 236 D CA 0.893 55.072 54.000 0.298 0.000 0.874 236 D CB -0.112 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 0.247 120.463 120.200 0.027 0.000 2.335 237 E HA -0.001 4.345 4.350 -0.006 0.000 0.191 237 E C 0.471 176.998 176.600 -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 -0.073 120.235 120.300 0.014 0.000 2.315 238 Y HA -0.132 4.414 4.550 -0.006 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 -0.015 0.000 1.229 238 Y CB -0.321 38.159 38.460 0.032 0.000 0.980 238 Y HN -0.144 nan 8.280 nan 0.000 0.540 239 K N 0.186 120.224 120.400 -0.604 0.000 2.280 239 K HA -0.118 4.198 4.320 -0.006 0.000 0.202 239 K C 0.528 177.081 176.600 -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 4.682 4.640 -0.006 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 41.405 40.800 -0.086 0.000 0.992 240 D HN 0.044 nan 8.370 nan 0.000 0.502 241 c N 2.792 121.361 118.600 -0.052 0.000 3.432 241 c HA 0.215 4.782 4.570 -0.006 0.000 0.242 241 c C -0.747 173.383 174.090 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 1.416 120.521 119.070 0.058 0.000 2.946 242 H HA 0.479 5.031 4.556 -0.006 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 0.971 30.822 29.762 0.148 0.000 1.849 242 H HN 0.316 nan 8.280 nan 0.000 0.555 243 L N 0.100 121.504 121.223 0.301 0.000 2.202 243 L HA 0.418 4.754 4.340 -0.006 0.000 0.205 243 L C 0.946 177.952 176.870 0.225 0.000 1.083 243 L CA 1.029 55.988 54.840 0.199 0.000 0.790 243 L CB -0.002 42.175 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 4.822 4.320 -0.006 0.000 0.291 244 A C -1.599 176.106 177.584 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 0.095 0.000 1.296 244 A HN 0.045 nan 8.150 nan 0.000 0.431 245 Q N -0.003 119.815 119.800 0.030 0.000 2.282 245 Q HA 0.621 4.958 4.340 -0.006 0.000 0.260 245 Q C -0.623 175.212 176.000 -0.275 0.000 0.964 245 Q CA -0.832 54.866 55.803 -0.176 0.000 0.880 245 Q CB 2.307 30.889 28.738 -0.261 0.000 1.286 245 Q HN 1.159 nan 8.270 nan 0.000 0.445 246 V N -0.763 118.894 119.914 -0.429 0.000 3.040 246 V HA 0.691 4.808 4.120 -0.006 0.000 0.312 246 V C -2.822 173.000 176.094 -0.455 0.000 1.115 246 V CA -2.954 58.995 62.300 -0.585 0.000 0.998 246 V CB 1.655 33.035 31.823 -0.739 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 -0.096 177.378 177.300 0.290 0.000 1.231 247 P CA 0.073 63.164 63.100 -0.016 0.000 0.790 247 P CB 0.507 32.151 31.700 -0.093 0.000 0.951 248 S N 0.752 116.770 115.700 0.530 0.000 2.589 248 S HA 0.095 4.561 4.470 -0.006 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 0.737 120.176 119.070 0.615 0.000 2.771 249 H HA 0.349 4.902 4.556 -0.005 0.000 0.364 249 H C 0.672 176.248 175.328 0.414 0.000 1.133 249 H CA 0.294 56.626 56.048 0.473 0.000 1.423 249 H CB 0.627 30.649 29.762 0.434 0.000 1.425 249 H HN 0.749 nan 8.280 nan 0.000 0.606 250 T N -1.137 113.668 114.554 0.419 0.000 2.900 250 T HA 0.344 4.690 4.350 -0.006 0.000 0.303 250 T C -0.652 174.192 174.700 0.240 0.000 1.142 250 T CA -1.014 61.254 62.100 0.281 0.000 1.007 250 T CB 1.140 70.031 68.868 0.038 0.000 1.156 250 T HN 0.244 nan 8.240 nan 0.000 0.490 251 V N 2.992 123.049 119.914 0.239 0.000 2.530 251 V HA 0.559 4.675 4.120 -0.006 0.000 0.282 251 V C 0.794 176.928 176.094 0.067 0.000 1.048 251 V CA -0.360 62.057 62.300 0.196 0.000 0.997 251 V CB 0.815 32.796 31.823 0.264 0.000 0.987 251 V HN 0.970 nan 8.190 nan 0.000 0.477 252 V N 2.116 122.038 119.914 0.014 0.000 3.019 252 V HA 1.091 5.207 4.120 -0.006 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 1.644 33.475 31.823 0.013 0.000 1.060 252 V HN 1.205 nan 8.190 nan 0.000 0.443 253 A N 2.171 124.974 122.820 -0.029 0.000 2.588 253 A HA 0.783 5.100 4.320 -0.006 0.000 0.290 253 A C -0.372 177.199 177.584 -0.021 0.000 1.136 253 A CA -1.190 50.823 52.037 -0.040 0.000 0.681 253 A CB 1.354 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 4.564 4.340 -0.006 0.000 0.268 254 R C 1.135 177.432 176.300 -0.005 0.000 1.061 254 R CA 0.600 56.689 56.100 -0.018 0.000 1.133 254 R CB 0.490 30.778 30.300 -0.021 0.000 1.020 254 R HN 0.830 nan 8.270 nan 0.000 0.475 255 S N 1.669 117.367 115.700 -0.004 0.000 2.461 255 S HA -0.045 4.422 4.470 -0.006 0.000 0.228 255 S C 0.909 175.511 174.600 0.003 0.000 1.005 255 S CA 0.606 58.808 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 0.992 120.591 119.600 -0.003 0.000 2.327 256 M HA 0.541 5.018 4.480 -0.006 0.000 0.298 256 M C 0.164 176.462 176.300 -0.002 0.000 1.065 256 M CA 0.130 55.430 55.300 -0.001 0.000 0.916 256 M CB 1.676 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 2.694 111.496 108.800 0.003 0.000 2.305 257 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.287 257 G HA3 -0.248 3.708 3.960 -0.006 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 0.280 4.236 3.960 -0.006 0.000 0.209 258 G HA3 0.280 4.236 3.960 -0.006 0.000 0.209 258 G C 0.963 175.871 174.900 0.013 0.000 1.150 258 G CA 0.630 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 0.256 120.671 120.400 0.025 0.000 3.069 259 K HA -0.211 4.105 4.320 -0.006 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 31.514 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 4.094 4.350 -0.006 0.000 0.195 260 E C 1.168 177.858 176.600 0.149 0.000 0.991 260 E CA 2.063 58.520 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 2.078 122.557 120.400 0.131 0.000 2.097 261 D HA -0.178 4.458 4.640 -0.006 0.000 0.197 261 D C 2.350 178.760 176.300 0.184 0.000 0.984 261 D CA 0.957 55.058 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 -0.132 121.168 121.223 0.129 0.000 2.141 262 L HA -0.014 4.322 4.340 -0.006 0.000 0.209 262 L C 2.766 179.715 176.870 0.131 0.000 1.094 262 L CA 0.564 55.468 54.840 0.107 0.000 0.763 262 L CB -0.363 41.743 42.059 0.079 0.000 0.908 262 L HN -0.016 nan 8.230 nan 0.000 0.437 263 I N -0.721 119.950 120.570 0.168 0.000 2.179 263 I HA -0.351 3.815 4.170 -0.006 0.000 0.242 263 I C 2.496 178.754 176.117 0.235 0.000 1.088 263 I CA 1.697 63.127 61.300 0.217 0.000 1.357 263 I CB -0.361 37.760 38.000 0.201 0.000 1.051 263 I HN 0.513 nan 8.210 nan 0.000 0.409 264 W N 2.139 123.489 121.300 0.083 0.000 2.381 264 W HA -0.222 4.434 4.660 -0.007 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 4.051 4.350 -0.006 0.000 0.192 265 E C 2.350 178.849 176.600 -0.168 0.000 0.991 265 E CA 1.740 58.026 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 4.175 4.340 -0.006 0.000 0.208 266 L C 2.126 178.999 176.870 0.004 0.000 1.073 266 L CA 1.626 56.470 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 -0.307 120.872 121.223 -0.074 0.000 2.156 267 L HA -0.142 4.194 4.340 -0.006 0.000 0.208 267 L C 2.303 179.068 176.870 -0.176 0.000 1.095 267 L CA 1.196 55.944 54.840 -0.153 0.000 0.770 267 L CB -0.759 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 -0.023 118.362 118.700 -0.525 0.000 2.188 268 N HA -0.177 4.560 4.740 -0.006 0.000 0.184 268 N C 1.889 177.286 175.510 -0.188 0.000 1.018 268 N CA 1.248 53.964 53.050 -0.556 0.000 0.858 268 N CB 0.102 37.964 38.487 -1.043 0.000 0.989 268 N HN 0.304 nan 8.380 nan 0.000 0.426 269 Q N -0.681 119.053 119.800 -0.110 0.000 2.187 269 Q HA 0.075 4.411 4.340 -0.006 0.000 0.199 269 Q C 1.913 178.030 176.000 0.194 0.000 0.957 269 Q CA 1.091 56.927 55.803 0.055 0.000 0.857 269 Q CB -0.088 28.704 28.738 0.089 0.000 0.929 269 Q HN 0.457 nan 8.270 nan 0.000 0.453 270 A N 1.895 124.837 122.820 0.203 0.000 1.902 270 A HA -0.256 4.060 4.320 -0.006 0.000 0.217 270 A C 2.077 179.798 177.584 0.229 0.000 1.181 270 A CA 1.732 53.987 52.037 0.364 0.000 0.623 270 A CB -0.553 18.703 19.000 0.426 0.000 0.818 270 A HN 0.513 nan 8.150 nan 0.000 0.443 271 Q N -0.829 119.047 119.800 0.126 0.000 2.230 271 Q HA -0.090 4.247 4.340 -0.006 0.000 0.202 271 Q C 1.617 177.611 176.000 -0.009 0.000 0.963 271 Q CA 1.378 57.209 55.803 0.046 0.000 0.866 271 Q CB -0.302 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 0.173 120.344 120.200 -0.047 0.000 2.072 272 E HA -0.162 4.184 4.350 -0.006 0.000 0.190 272 E C 1.605 178.006 176.600 -0.332 0.000 0.982 272 E CA 1.285 57.577 56.400 -0.179 0.000 0.803 272 E CB 0.067 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 4.582 4.556 -0.006 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 0.305 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 -0.128 119.894 119.950 0.120 0.000 2.764 274 F HA 0.350 4.873 4.527 -0.006 0.000 0.310 274 F C 1.396 177.097 175.800 -0.165 0.000 1.124 274 F CA -0.317 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 0.050 nan 8.300 nan 0.000 0.518 275 G N 0.306 109.091 108.800 -0.024 0.000 2.525 275 G HA2 0.128 4.085 3.960 -0.006 0.000 0.276 275 G HA3 0.128 4.085 3.960 -0.006 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 1.250 121.666 120.400 0.028 0.000 2.430 276 K HA 0.024 4.340 4.320 -0.006 0.000 0.280 276 K C -0.345 176.235 176.600 -0.034 0.000 1.063 276 K CA 0.665 56.927 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 2.029 122.403 120.400 -0.042 0.000 3.059 277 D HA -0.175 4.461 4.640 -0.006 0.000 0.220 277 D C 0.682 176.970 176.300 -0.021 0.000 1.169 277 D CA 0.969 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 4.384 4.320 -0.006 0.000 0.203 278 K C 1.206 177.803 176.600 -0.006 0.000 1.051 278 K CA 0.560 56.829 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 0.087 115.813 115.700 0.042 0.000 2.536 279 S HA 0.323 4.789 4.470 -0.006 0.000 0.287 279 S C 0.333 174.978 174.600 0.075 0.000 1.101 279 S CA -0.665 57.597 58.200 0.103 0.000 0.950 279 S CB 1.511 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 4.452 4.320 -0.006 0.000 0.194 280 K C 0.763 177.391 176.600 0.047 0.000 1.033 280 K CA 0.735 57.047 56.287 0.042 0.000 1.021 280 K CB 0.126 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 -0.823 119.432 120.200 0.091 0.000 2.140 281 E HA 0.083 4.429 4.350 -0.006 0.000 0.191 281 E C -0.210 176.317 176.600 -0.122 0.000 0.973 281 E CA 0.437 56.870 56.400 0.055 0.000 0.829 281 E CB 0.232 30.038 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 -0.312 0.000 2.641 282 F HA 0.440 4.963 4.527 -0.007 0.000 0.308 282 F C -1.838 173.839 175.800 -0.205 0.000 1.105 282 F CA -0.853 56.855 58.000 -0.486 0.000 0.964 282 F CB 1.637 39.963 39.000 -1.124 0.000 1.294 282 F HN -0.347 nan 8.300 nan 0.000 0.442 283 Q N 4.632 123.701 119.800 -1.217 0.000 2.304 283 Q HA 0.414 4.750 4.340 -0.006 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 2.202 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 1.445 122.129 121.223 -0.899 0.000 2.093 284 L HA 0.087 4.424 4.340 -0.006 0.000 0.208 284 L C 0.345 176.753 176.870 -0.769 0.000 1.085 284 L CA 1.749 56.030 54.840 -0.933 0.000 0.755 284 L CB 0.032 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 -0.817 118.947 119.950 -0.310 0.000 2.730 285 F HA 0.370 4.893 4.527 -0.007 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 -0.774 38.035 39.000 -0.319 0.000 0.970 285 F HN 0.081 nan 8.300 nan 0.000 0.514 286 S N -1.824 113.795 115.700 -0.135 0.000 2.636 286 S HA 0.761 5.227 4.470 -0.006 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 1.966 65.088 63.200 -0.129 0.000 1.119 286 S HN 0.034 nan 8.310 nan 0.000 0.470 287 S N 0.265 115.884 115.700 -0.136 0.000 2.558 287 S HA 0.622 5.088 4.470 -0.006 0.000 0.277 287 S C -2.582 171.913 174.600 -0.175 0.000 1.143 287 S CA -0.862 57.254 58.200 -0.140 0.000 0.865 287 S CB 1.544 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 -0.696 118.371 119.070 -0.005 0.000 2.548 289 H HA 0.377 4.929 4.556 -0.006 0.000 0.268 289 H C 1.378 176.653 175.328 -0.089 0.000 0.975 289 H CA 1.138 57.179 56.048 -0.012 0.000 1.195 289 H CB 0.352 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 4.118 3.960 -0.006 0.000 0.300 290 G HA3 0.162 4.118 3.960 -0.006 0.000 0.300 290 G C -1.490 173.421 174.900 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 4.811 4.320 -0.006 0.000 0.259 291 K C -0.557 176.107 176.600 0.105 0.000 0.960 291 K CA -0.527 55.791 56.287 0.052 0.000 0.872 291 K CB 1.261 33.786 32.500 0.042 0.000 1.079 291 K HN 0.531 nan 8.250 nan 0.000 0.440 292 D N 1.229 121.690 120.400 0.102 0.000 2.772 292 D HA -0.192 4.444 4.640 -0.006 0.000 0.233 292 D C -0.540 175.865 176.300 0.175 0.000 1.143 292 D CA 0.910 55.002 54.000 0.155 0.000 0.700 292 D CB -1.298 39.622 40.800 0.200 0.000 1.076 292 D HN 0.385 nan 8.370 nan 0.000 0.430 293 L N 0.207 121.511 121.223 0.136 0.000 2.319 293 L HA 0.290 4.626 4.340 -0.006 0.000 0.280 293 L C 2.028 178.916 176.870 0.029 0.000 1.099 293 L CA -0.540 54.371 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 1.307 122.509 121.223 -0.034 0.000 3.417 294 L HA -0.338 3.998 4.340 -0.006 0.000 0.368 294 L C -0.306 176.176 176.870 -0.646 0.000 0.810 294 L CA 1.485 56.110 54.840 -0.360 0.000 3.108 294 L CB -1.216 40.436 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 5.089 4.527 -0.006 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 0.672 121.305 120.400 0.388 0.000 2.270 296 K HA 0.126 4.442 4.320 -0.006 0.000 0.276 296 K C -0.040 176.617 176.600 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 0.268 120.676 120.400 0.014 0.000 2.218 297 D HA -0.130 4.506 4.640 -0.006 0.000 0.204 297 D C 1.469 177.667 176.300 -0.170 0.000 0.976 297 D CA 1.264 55.239 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 -0.529 115.043 115.700 -0.213 0.000 2.561 298 S HA 0.242 4.709 4.470 -0.006 0.000 0.225 298 S C 1.074 175.589 174.600 -0.142 0.000 0.977 298 S CA -0.089 57.976 58.200 -0.225 0.000 0.926 298 S CB -0.047 62.939 63.200 -0.357 0.000 0.769 298 S HN 0.210 nan 8.310 nan 0.000 0.533 299 A N 1.034 123.654 122.820 -0.333 0.000 2.386 299 A HA 0.522 4.838 4.320 -0.006 0.000 0.248 299 A C 0.449 177.259 177.584 -1.290 0.000 1.082 299 A CA -0.192 51.382 52.037 -0.772 0.000 0.789 299 A CB 0.096 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 -0.614 117.613 119.070 -1.405 0.000 3.046 300 H HA 0.430 4.982 4.556 -0.006 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 30.385 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 4.278 3.960 -0.006 0.000 0.295 301 G HA3 0.322 4.278 3.960 -0.006 0.000 0.295 301 G C -1.874 172.305 174.900 -1.200 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 -0.477 119.526 119.950 0.089 0.000 2.577 302 F HA 0.844 5.367 4.527 -0.006 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 1.679 123.291 121.223 0.649 0.000 2.401 303 L HA 0.476 4.812 4.340 -0.006 0.000 0.266 303 L C -0.453 176.476 176.870 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 44.616 42.059 0.230 0.000 1.321 303 L HN 0.541 nan 8.230 nan 0.000 0.413 304 K N 1.418 121.594 120.400 -0.374 0.000 2.298 304 K HA 0.379 4.695 4.320 -0.006 0.000 0.280 304 K C -0.675 175.795 176.600 -0.217 0.000 1.032 304 K CA -0.457 55.489 56.287 -0.567 0.000 0.958 304 K CB 1.206 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 6.327 126.172 119.914 -0.115 0.000 2.775 305 V HA 0.159 4.275 4.120 -0.006 0.000 0.299 305 V C -1.945 174.120 176.094 -0.049 0.000 1.062 305 V CA -1.566 60.718 62.300 -0.027 0.000 1.063 305 V CB 0.946 32.747 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 -2.637 174.661 177.300 -0.002 0.000 1.215 306 P CA -1.140 61.955 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 0.028 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 63.465 63.100 0.001 0.000 0.761 307 P CB 0.074 31.774 31.700 0.001 0.000 0.785 308 R N -0.273 120.240 120.500 0.022 0.000 3.641 308 R HA -0.214 4.122 4.340 -0.006 0.000 0.286 308 R C 0.302 176.632 176.300 0.050 0.000 1.153 308 R CA 0.369 56.490 56.100 0.034 0.000 0.775 308 R CB -1.852 28.468 30.300 0.032 0.000 1.215 308 R HN 0.542 nan 8.270 nan 0.000 0.474 309 M N 2.057 121.689 119.600 0.055 0.000 2.211 309 M HA 0.059 4.535 4.480 -0.006 0.000 0.356 309 M C 0.656 177.012 176.300 0.094 0.000 1.216 309 M CA 0.012 55.361 55.300 0.081 0.000 1.134 309 M CB 0.543 33.207 32.600 0.106 0.000 1.564 309 M HN 0.138 nan 8.290 nan 0.000 0.463 310 D N 3.780 124.244 120.400 0.107 0.000 2.388 310 D HA 0.264 4.900 4.640 -0.006 0.000 0.254 310 D C 0.506 176.872 176.300 0.109 0.000 1.111 310 D CA -0.174 53.898 54.000 0.120 0.000 0.993 310 D CB 1.117 41.998 40.800 0.135 0.000 1.118 310 D HN 0.710 nan 8.370 nan 0.000 0.502 311 A N 1.234 124.092 122.820 0.063 0.000 1.940 311 A HA -0.237 4.079 4.320 -0.006 0.000 0.219 311 A C 2.062 179.652 177.584 0.009 0.000 1.176 311 A CA 1.556 53.621 52.037 0.046 0.000 0.631 311 A CB -0.579 18.402 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 -0.091 4.226 4.320 -0.006 0.000 0.207 312 K C 2.158 178.777 176.600 0.032 0.000 1.049 312 K CA 1.535 57.765 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 0.141 119.779 119.600 0.064 0.000 2.175 313 M HA -0.173 4.303 4.480 -0.006 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 1.160 121.491 120.300 0.052 0.000 2.145 314 Y HA -0.220 4.326 4.550 -0.007 0.000 0.286 314 Y C 1.758 177.718 175.900 0.100 0.000 1.145 314 Y CA 1.880 60.026 58.100 0.077 0.000 1.148 314 Y CB -0.486 38.028 38.460 0.089 0.000 0.981 314 Y HN 0.176 nan 8.280 nan 0.000 0.507 315 L N -0.168 121.060 121.223 0.009 0.000 2.141 315 L HA 0.092 4.429 4.340 -0.006 0.000 0.209 315 L C 1.159 178.026 176.870 -0.006 0.000 1.094 315 L CA 0.713 55.559 54.840 0.010 0.000 0.763 315 L CB -1.150 41.025 42.059 0.194 0.000 0.908 315 L HN 0.479 nan 8.230 nan 0.000 0.437 316 G N -2.083 106.721 108.800 0.006 0.000 2.719 316 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.686 316 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.686 316 G C -0.200 174.735 174.900 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 0.755 121.044 120.300 -0.017 0.000 2.114 317 Y HA -0.206 4.340 4.550 -0.007 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 -0.051 38.396 38.460 -0.021 0.000 0.972 317 Y HN 0.781 nan 8.280 nan 0.000 0.504 318 E N -1.267 118.908 120.200 -0.041 0.000 2.013 318 E HA -0.338 4.008 4.350 -0.006 0.000 0.202 318 E C 2.065 178.602 176.600 -0.105 0.000 1.018 318 E CA 1.848 58.203 56.400 -0.075 0.000 0.834 318 E CB -1.053 28.653 29.700 0.010 0.000 0.770 318 E HN 0.529 nan 8.360 nan 0.000 0.459 319 Y N 1.805 122.004 120.300 -0.169 0.000 2.193 319 Y HA -0.220 4.327 4.550 -0.005 0.000 0.285 319 Y C 2.260 178.019 175.900 -0.234 0.000 1.166 319 Y CA 0.812 58.810 58.100 -0.170 0.000 1.181 319 Y CB -0.403 37.983 38.460 -0.124 0.000 0.976 319 Y HN -0.167 nan 8.280 nan 0.000 0.520 320 V N -1.088 118.627 119.914 -0.331 0.000 2.427 320 V HA -0.280 3.836 4.120 -0.006 0.000 0.248 320 V C 2.264 178.052 176.094 -0.510 0.000 1.051 320 V CA 2.261 64.277 62.300 -0.472 0.000 1.048 320 V CB -1.041 30.599 31.823 -0.305 0.000 0.666 320 V HN 0.389 nan 8.190 nan 0.000 0.456 321 T N 0.503 114.740 114.554 -0.527 0.000 2.746 321 T HA -0.158 4.189 4.350 -0.006 0.000 0.267 321 T C 2.096 176.587 174.700 -0.347 0.000 1.039 321 T CA 1.630 63.437 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 1.131 123.765 122.820 -0.310 0.000 1.908 322 A HA -0.045 4.272 4.320 -0.006 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 -1.232 119.069 120.570 -0.450 0.000 2.252 323 I HA -0.247 3.920 4.170 -0.006 0.000 0.245 323 I C 2.830 178.724 176.117 -0.372 0.000 1.102 323 I CA 1.249 62.263 61.300 -0.476 0.000 1.385 323 I CB -0.345 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 4.200 4.340 -0.006 0.000 0.234 324 R C 1.826 178.007 176.300 -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 29.704 30.300 -0.211 0.000 0.850 324 R HN 0.474 nan 8.270 nan 0.000 0.433 325 N N 0.275 118.830 118.700 -0.240 0.000 2.609 325 N HA -0.123 4.613 4.740 -0.006 0.000 0.190 325 N C 1.123 176.396 175.510 -0.396 0.000 1.157 325 N CA 0.010 52.898 53.050 -0.269 0.000 0.918 325 N CB 0.161 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 0.582 121.606 121.223 -0.331 0.000 2.286 326 L HA 0.145 4.482 4.340 -0.006 0.000 0.203 326 L C 1.961 178.719 176.870 -0.187 0.000 1.068 326 L CA 1.107 55.736 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 -0.440 119.991 120.500 -0.116 0.000 2.066 327 R HA -0.094 4.242 4.340 -0.006 0.000 0.232 327 R C 1.764 178.059 176.300 -0.008 0.000 1.131 327 R CA 1.902 57.987 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 0.447 nan 8.270 nan 0.000 0.432 328 E N -0.794 119.381 120.200 -0.042 0.000 2.098 328 E HA 0.226 4.572 4.350 -0.006 0.000 0.196 328 E C 0.329 176.907 176.600 -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 3.764 3.960 -0.006 0.000 0.673 329 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.673 329 G C -0.433 174.439 174.900 -0.046 0.000 0.995 329 G CA 0.223 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 3.054 117.590 114.554 -0.030 0.000 2.841 330 T HA 0.525 4.872 4.350 -0.006 0.000 0.283 330 T C 0.789 175.527 174.700 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 70.400 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 4.566 4.570 -0.006 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