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 1vpn_1_E DATA FIRST_RESID 32 DATA SEQUENCE GGMEVLDLVT GPDSVTEIEA FLNPRMGQPP TPESLTEGGQ YYGWSRGINL DATA SEQUENCE ATSDTEDSPG NNTLPTWSMA KLQLPMLNED LTCDTLQMWE AVSVKTEVVG DATA SEQUENCE SGSLLDVHGF NKPTDTVNTK GISTPVEGSQ YHVFAVGGEP LDLQGLVTDA DATA SEQUENCE RTKYKEEGVV TIKTITKKDM VNKDQVLNPI SKAKLDKDGM YPVEIWHPDP DATA SEQUENCE AKNENTRYFG NYTGGTTTPP VLQFTNTLTT VLLDENGVGP LCKGEGLYLS DATA SEQUENCE CVDIMGWRVT RNYDVHHWRG LPRYFKITLR KRWVK 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 32 G C 0.000 174.906 174.900 0.010 0.000 0.946 32 G CA 0.000 45.106 45.100 0.010 0.000 0.502 33 G N -0.002 108.804 108.800 0.010 0.000 2.364 33 G HA2 0.468 4.428 3.960 -0.000 0.000 0.267 33 G HA3 0.468 4.428 3.960 -0.000 0.000 0.267 33 G C 0.207 175.116 174.900 0.014 0.000 1.233 33 G CA -0.236 44.869 45.100 0.009 0.000 0.885 33 G HN 0.385 nan 8.290 nan 0.000 0.490 34 M N 2.303 121.910 119.600 0.012 0.000 3.763 34 M HA 0.127 4.607 4.480 -0.000 0.000 0.183 34 M C 0.595 176.906 176.300 0.018 0.000 1.544 34 M CA -0.375 54.934 55.300 0.015 0.000 1.722 34 M CB -0.980 31.627 32.600 0.011 0.000 1.155 34 M HN 0.593 nan 8.290 nan 0.000 0.528 35 E N 0.475 120.689 120.200 0.022 0.000 2.156 35 E HA 0.368 4.718 4.350 -0.000 0.000 0.279 35 E C -1.214 175.408 176.600 0.037 0.000 0.965 35 E CA -0.576 55.838 56.400 0.024 0.000 0.789 35 E CB 1.187 30.898 29.700 0.019 0.000 1.098 35 E HN 0.213 nan 8.360 nan 0.000 0.397 36 V N 6.268 126.204 119.914 0.037 0.000 2.498 36 V HA 0.214 4.334 4.120 -0.000 0.000 0.279 36 V C 0.652 176.782 176.094 0.061 0.000 1.048 36 V CA -0.067 62.263 62.300 0.051 0.000 0.967 36 V CB 0.787 32.635 31.823 0.041 0.000 0.988 36 V HN 0.702 nan 8.190 nan 0.000 0.473 37 L N 1.988 123.269 121.223 0.096 0.000 2.818 37 L HA 0.615 4.955 4.340 -0.000 0.000 0.230 37 L C -0.051 176.900 176.870 0.135 0.000 2.013 37 L CA -0.964 53.939 54.840 0.105 0.000 2.420 37 L CB 0.491 42.622 42.059 0.120 0.000 2.612 37 L HN 0.423 nan 8.230 nan 0.000 0.595 38 D N 0.414 120.928 120.400 0.190 0.000 2.377 38 D HA 0.376 5.015 4.640 -0.000 0.000 0.245 38 D C -0.405 176.060 176.300 0.275 0.000 1.196 38 D CA -0.102 54.028 54.000 0.216 0.000 0.962 38 D CB 0.655 41.577 40.800 0.204 0.000 1.127 38 D HN 0.110 nan 8.370 nan 0.000 0.471 39 L N 0.763 122.088 121.223 0.169 0.000 2.349 39 L HA 0.230 4.570 4.340 -0.000 0.000 0.275 39 L C -0.040 176.873 176.870 0.072 0.000 1.115 39 L CA -0.854 54.027 54.840 0.070 0.000 0.820 39 L CB 0.935 43.023 42.059 0.047 0.000 1.135 39 L HN -0.004 nan 8.230 nan 0.000 0.445 40 V N 2.069 121.880 119.914 -0.172 0.000 2.614 40 V HA 0.199 4.319 4.120 -0.000 0.000 0.291 40 V C 0.706 176.757 176.094 -0.073 0.000 1.049 40 V CA -0.266 61.882 62.300 -0.253 0.000 1.038 40 V CB 1.145 32.560 31.823 -0.679 0.000 0.980 40 V HN 0.957 nan 8.190 nan 0.000 0.481 41 T N 1.290 115.864 114.554 0.032 0.000 2.938 41 T HA 0.924 5.274 4.350 -0.000 0.000 0.285 41 T C 0.145 174.856 174.700 0.018 0.000 1.028 41 T CA -0.039 62.079 62.100 0.031 0.000 1.005 41 T CB 1.835 70.741 68.868 0.063 0.000 1.157 41 T HN 1.785 nan 8.240 nan 0.000 0.550 42 G N 0.722 109.533 108.800 0.019 0.000 2.434 42 G HA2 0.159 4.119 3.960 -0.000 0.000 0.671 42 G HA3 0.159 4.119 3.960 -0.000 0.000 0.671 42 G C -3.142 171.764 174.900 0.010 0.000 1.280 42 G CA -1.014 44.096 45.100 0.017 0.000 0.975 42 G HN 0.844 nan 8.290 nan 0.000 0.510 43 P HA 0.353 nan 4.420 nan 0.000 0.264 43 P C -0.286 177.025 177.300 0.018 0.000 1.193 43 P CA 0.966 64.077 63.100 0.017 0.000 0.763 43 P CB 0.328 32.038 31.700 0.017 0.000 0.810 44 D N 0.784 121.207 120.400 0.038 0.000 3.012 44 D HA -0.156 4.484 4.640 -0.000 0.000 0.222 44 D C 0.862 177.212 176.300 0.084 0.000 1.167 44 D CA 1.529 55.572 54.000 0.071 0.000 0.854 44 D CB -1.743 39.101 40.800 0.074 0.000 1.107 44 D HN 0.508 nan 8.370 nan 0.000 0.421 45 S N -1.831 113.888 115.700 0.033 0.000 2.481 45 S HA 0.148 4.618 4.470 -0.000 0.000 0.231 45 S C 0.933 175.591 174.600 0.098 0.000 0.996 45 S CA 0.244 58.431 58.200 -0.021 0.000 0.942 45 S CB 0.714 63.883 63.200 -0.052 0.000 0.768 45 S HN 0.196 nan 8.310 nan 0.000 0.520 46 V N 0.495 120.503 119.914 0.156 0.000 2.735 46 V HA 0.760 4.880 4.120 -0.000 0.000 0.310 46 V C -0.171 176.025 176.094 0.169 0.000 1.061 46 V CA -0.435 61.980 62.300 0.192 0.000 0.913 46 V CB 1.891 33.775 31.823 0.103 0.000 1.005 46 V HN 0.380 nan 8.190 nan 0.000 0.428 47 T N 2.627 117.244 114.554 0.107 0.000 2.787 47 T HA 0.559 4.909 4.350 -0.000 0.000 0.297 47 T C -1.695 172.956 174.700 -0.082 0.000 1.221 47 T CA -0.460 61.624 62.100 -0.027 0.000 1.006 47 T CB 2.137 70.908 68.868 -0.162 0.000 1.328 47 T HN 0.760 nan 8.240 nan 0.000 0.509 48 E N 1.248 121.391 120.200 -0.094 0.000 2.293 48 E HA 0.556 4.906 4.350 -0.000 0.000 0.270 48 E C -1.122 175.410 176.600 -0.114 0.000 0.879 48 E CA -0.867 55.484 56.400 -0.081 0.000 0.756 48 E CB 1.725 31.409 29.700 -0.028 0.000 1.208 48 E HN 0.340 nan 8.360 nan 0.000 0.428 49 I N 2.319 122.816 120.570 -0.121 0.000 2.498 49 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 49 I C -0.161 175.891 176.117 -0.109 0.000 1.032 49 I CA -0.454 60.765 61.300 -0.135 0.000 1.073 49 I CB 1.725 39.610 38.000 -0.191 0.000 1.251 49 I HN 0.520 nan 8.210 nan 0.000 0.426 50 E N 3.867 124.017 120.200 -0.083 0.000 2.207 50 E HA 0.868 5.218 4.350 -0.000 0.000 0.270 50 E C -0.966 175.585 176.600 -0.082 0.000 0.927 50 E CA -0.821 55.531 56.400 -0.080 0.000 0.799 50 E CB 3.068 32.813 29.700 0.074 0.000 1.172 50 E HN 0.744 nan 8.360 nan 0.000 0.404 51 A N 1.830 124.586 122.820 -0.107 0.000 2.590 51 A HA 0.536 4.856 4.320 -0.000 0.000 0.294 51 A C -1.850 175.794 177.584 0.100 0.000 1.046 51 A CA -0.903 51.091 52.037 -0.072 0.000 0.684 51 A CB 0.610 19.489 19.000 -0.201 0.000 1.279 51 A HN 0.540 nan 8.150 nan 0.000 0.415 52 F N -0.186 119.829 119.950 0.109 0.000 2.540 52 F HA 0.873 5.400 4.527 -0.000 0.000 0.317 52 F C -1.375 174.517 175.800 0.154 0.000 1.104 52 F CA -1.413 56.702 58.000 0.191 0.000 0.913 52 F CB 1.283 40.401 39.000 0.198 0.000 1.170 52 F HN 0.262 nan 8.300 nan 0.000 0.450 53 L N 4.219 125.643 121.223 0.336 0.000 2.298 53 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 53 L C -0.340 176.690 176.870 0.266 0.000 1.013 53 L CA -0.513 54.457 54.840 0.216 0.000 0.824 53 L CB 1.090 43.292 42.059 0.239 0.000 1.221 53 L HN 0.614 nan 8.230 nan 0.000 0.418 54 N N 4.729 123.578 118.700 0.249 0.000 2.508 54 N HA 0.278 5.018 4.740 -0.000 0.000 0.264 54 N C -2.326 173.257 175.510 0.122 0.000 1.216 54 N CA -1.115 52.049 53.050 0.190 0.000 0.943 54 N CB 0.779 39.397 38.487 0.219 0.000 1.113 54 N HN 0.327 nan 8.380 nan 0.000 0.447 55 P HA 0.125 nan 4.420 nan 0.000 0.269 55 P C -0.571 176.769 177.300 0.067 0.000 1.215 55 P CA -0.134 62.978 63.100 0.020 0.000 0.780 55 P CB 0.769 32.429 31.700 -0.066 0.000 0.898 56 R N 2.906 123.451 120.500 0.075 0.000 2.651 56 R HA 0.285 4.625 4.340 -0.000 0.000 0.282 56 R C 0.863 177.211 176.300 0.080 0.000 1.565 56 R CA -0.598 55.573 56.100 0.119 0.000 1.661 56 R CB 0.413 30.793 30.300 0.133 0.000 1.189 56 R HN 0.462 nan 8.270 nan 0.000 0.621 57 M N -0.904 118.755 119.600 0.098 0.000 2.506 57 M HA 0.151 4.631 4.480 -0.000 0.000 0.260 57 M C 1.139 177.547 176.300 0.180 0.000 1.104 57 M CA 0.969 56.331 55.300 0.104 0.000 1.112 57 M CB 0.079 32.775 32.600 0.159 0.000 1.401 57 M HN 0.636 nan 8.290 nan 0.000 0.473 58 G N -0.669 108.254 108.800 0.205 0.000 4.172 58 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.204 58 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.204 58 G C 0.061 175.088 174.900 0.212 0.000 1.256 58 G CA -0.525 44.699 45.100 0.206 0.000 0.886 58 G HN 0.363 nan 8.290 nan 0.000 0.344 59 Q N 3.144 123.111 119.800 0.279 0.000 2.293 59 Q HA 0.582 4.922 4.340 -0.000 0.000 0.263 59 Q C -2.373 173.791 176.000 0.273 0.000 1.002 59 Q CA -1.636 54.332 55.803 0.275 0.000 0.910 59 Q CB 1.120 30.085 28.738 0.380 0.000 1.185 59 Q HN 0.288 nan 8.270 nan 0.000 0.401 60 P HA 0.090 nan 4.420 nan 0.000 0.272 60 P C -2.172 175.047 177.300 -0.134 0.000 1.240 60 P CA -1.049 62.089 63.100 0.064 0.000 0.791 60 P CB 0.376 32.095 31.700 0.032 0.000 0.978 61 P HA -0.086 nan 4.420 nan 0.000 0.220 61 P C 0.196 177.210 177.300 -0.476 0.000 1.148 61 P CA 1.541 64.075 63.100 -0.942 0.000 0.803 61 P CB -0.108 31.285 31.700 -0.513 0.000 0.782 62 T N -4.712 109.717 114.554 -0.209 0.000 2.908 62 T HA 0.552 4.902 4.350 -0.000 0.000 0.290 62 T C -2.919 171.763 174.700 -0.030 0.000 1.034 62 T CA -2.581 59.461 62.100 -0.096 0.000 1.010 62 T CB 1.703 70.536 68.868 -0.058 0.000 1.068 62 T HN -0.223 nan 8.240 nan 0.000 0.481 63 P HA 0.248 nan 4.420 nan 0.000 0.271 63 P C 0.164 177.465 177.300 0.002 0.000 1.218 63 P CA -0.207 62.897 63.100 0.006 0.000 0.780 63 P CB 1.030 32.747 31.700 0.029 0.000 0.901 64 E N 0.086 120.285 120.200 -0.002 0.000 2.358 64 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 64 E C 0.792 177.413 176.600 0.036 0.000 1.010 64 E CA 0.209 56.614 56.400 0.009 0.000 0.856 64 E CB 0.041 29.746 29.700 0.008 0.000 0.795 64 E HN 0.378 nan 8.360 nan 0.000 0.504 65 S N 0.844 116.564 115.700 0.034 0.000 2.544 65 S HA -0.006 4.464 4.470 -0.000 0.000 0.290 65 S C 0.965 175.590 174.600 0.041 0.000 1.276 65 S CA -0.277 57.944 58.200 0.035 0.000 1.075 65 S CB 0.316 63.535 63.200 0.032 0.000 0.849 65 S HN 0.215 nan 8.310 nan 0.000 0.494 66 L N 4.418 125.658 121.223 0.027 0.000 2.622 66 L HA 0.028 4.368 4.340 -0.000 0.000 0.233 66 L C 1.905 178.769 176.870 -0.011 0.000 1.156 66 L CA 0.905 55.750 54.840 0.008 0.000 0.866 66 L CB -0.725 41.333 42.059 -0.001 0.000 0.980 66 L HN 0.868 nan 8.230 nan 0.000 0.448 67 T N -6.614 107.948 114.554 0.012 0.000 3.016 67 T HA 0.134 4.484 4.350 -0.000 0.000 0.271 67 T C 1.039 175.769 174.700 0.050 0.000 0.968 67 T CA -0.294 61.815 62.100 0.016 0.000 0.891 67 T CB 0.311 69.185 68.868 0.010 0.000 1.149 67 T HN 0.197 nan 8.240 nan 0.000 0.524 68 E N 0.668 120.907 120.200 0.066 0.000 2.558 68 E HA 0.494 4.844 4.350 -0.000 0.000 0.205 68 E C 1.295 177.974 176.600 0.132 0.000 1.006 68 E CA 0.120 56.571 56.400 0.085 0.000 0.961 68 E CB 0.681 30.417 29.700 0.060 0.000 1.044 68 E HN 0.581 nan 8.360 nan 0.000 0.465 69 G N 0.125 109.041 108.800 0.192 0.000 2.380 69 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.197 69 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.197 69 G C 1.173 176.263 174.900 0.316 0.000 1.001 69 G CA -0.235 45.063 45.100 0.329 0.000 0.668 69 G HN 0.381 nan 8.290 nan 0.000 0.483 70 G N 1.205 110.109 108.800 0.173 0.000 2.479 70 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.220 70 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.220 70 G C 1.653 176.656 174.900 0.172 0.000 1.115 70 G CA 1.824 47.020 45.100 0.158 0.000 0.757 70 G HN 0.863 nan 8.290 nan 0.000 0.560 71 Q N -0.160 119.664 119.800 0.040 0.000 2.437 71 Q HA -0.089 4.251 4.340 -0.000 0.000 0.210 71 Q C 1.168 177.067 176.000 -0.168 0.000 0.972 71 Q CA 0.866 56.599 55.803 -0.118 0.000 0.903 71 Q CB -0.454 28.097 28.738 -0.312 0.000 0.967 71 Q HN 0.610 nan 8.270 nan 0.000 0.486 72 Y N -0.633 119.769 120.300 0.169 0.000 2.457 72 Y HA 0.136 4.686 4.550 -0.000 0.000 0.263 72 Y C 0.305 176.501 175.900 0.493 0.000 1.164 72 Y CA -0.927 57.319 58.100 0.243 0.000 1.274 72 Y CB 0.052 38.636 38.460 0.207 0.000 1.097 72 Y HN 0.036 nan 8.280 nan 0.000 0.523 73 Y N 1.722 122.254 120.300 0.387 0.000 2.650 73 Y HA 0.348 4.898 4.550 -0.000 0.000 0.331 73 Y C 1.198 177.289 175.900 0.317 0.000 1.165 73 Y CA 0.555 58.838 58.100 0.305 0.000 1.473 73 Y CB 0.233 38.812 38.460 0.198 0.000 1.224 73 Y HN 0.388 nan 8.280 nan 0.000 0.533 74 G N 3.144 111.940 108.800 -0.007 0.000 2.201 74 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.212 74 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.212 74 G C -0.497 174.231 174.900 -0.285 0.000 0.994 74 G CA -0.128 44.791 45.100 -0.301 0.000 0.644 74 G HN 0.581 nan 8.290 nan 0.000 0.508 75 W N 0.782 122.192 121.300 0.182 0.000 3.017 75 W HA 0.756 5.416 4.660 -0.000 0.000 0.341 75 W C 0.623 177.349 176.519 0.345 0.000 1.180 75 W CA -0.278 57.234 57.345 0.279 0.000 1.097 75 W CB 0.818 30.461 29.460 0.306 0.000 1.468 75 W HN 0.518 nan 8.180 nan 0.000 0.584 76 S N 0.888 117.005 115.700 0.695 0.000 2.713 76 S HA 0.678 5.148 4.470 -0.000 0.000 0.283 76 S C 0.101 175.012 174.600 0.518 0.000 1.161 76 S CA -0.882 57.642 58.200 0.541 0.000 0.999 76 S CB 1.209 64.793 63.200 0.641 0.000 1.039 76 S HN 0.328 nan 8.310 nan 0.000 0.548 77 R N 0.178 120.845 120.500 0.278 0.000 2.580 77 R HA 0.447 4.787 4.340 -0.000 0.000 0.267 77 R C 0.933 177.191 176.300 -0.070 0.000 1.125 77 R CA -0.225 55.926 56.100 0.085 0.000 1.188 77 R CB -0.442 29.827 30.300 -0.051 0.000 1.155 77 R HN 0.951 nan 8.270 nan 0.000 0.586 78 G N 1.141 109.765 108.800 -0.293 0.000 2.202 78 G HA2 0.058 4.018 3.960 -0.000 0.000 0.251 78 G HA3 0.058 4.018 3.960 -0.000 0.000 0.251 78 G C 0.377 175.146 174.900 -0.219 0.000 1.219 78 G CA -0.297 44.505 45.100 -0.495 0.000 0.943 78 G HN 0.420 nan 8.290 nan 0.000 0.465 79 I N 3.072 123.511 120.570 -0.217 0.000 2.662 79 I HA -0.030 4.140 4.170 -0.000 0.000 0.285 79 I C 0.555 176.602 176.117 -0.117 0.000 1.161 79 I CA -0.199 61.033 61.300 -0.113 0.000 1.415 79 I CB 0.162 38.052 38.000 -0.183 0.000 1.385 79 I HN 0.582 nan 8.210 nan 0.000 0.552 80 N N 8.428 127.088 118.700 -0.065 0.000 2.438 80 N HA 0.405 5.145 4.740 -0.000 0.000 0.282 80 N C -1.000 174.465 175.510 -0.075 0.000 1.037 80 N CA -0.623 52.384 53.050 -0.073 0.000 0.942 80 N CB 1.882 40.339 38.487 -0.050 0.000 1.136 80 N HN 0.431 nan 8.380 nan 0.000 0.481 81 L N 0.931 122.096 121.223 -0.097 0.000 2.379 81 L HA 0.524 4.864 4.340 -0.000 0.000 0.269 81 L C 1.090 177.911 176.870 -0.082 0.000 1.084 81 L CA -1.236 53.546 54.840 -0.097 0.000 0.802 81 L CB 1.005 42.993 42.059 -0.118 0.000 1.175 81 L HN 0.614 nan 8.230 nan 0.000 0.448 82 A N 0.594 123.367 122.820 -0.078 0.000 2.507 82 A HA 0.235 4.555 4.320 -0.000 0.000 0.235 82 A C 1.078 178.620 177.584 -0.070 0.000 1.070 82 A CA 0.362 52.355 52.037 -0.072 0.000 0.768 82 A CB 0.098 19.056 19.000 -0.071 0.000 1.011 82 A HN 0.906 nan 8.150 nan 0.000 0.502 83 T N -1.685 112.831 114.554 -0.063 0.000 3.044 83 T HA 0.373 4.723 4.350 -0.000 0.000 0.250 83 T C 0.569 175.237 174.700 -0.052 0.000 1.081 83 T CA 0.669 62.733 62.100 -0.059 0.000 1.040 83 T CB -0.573 68.262 68.868 -0.054 0.000 0.962 83 T HN 1.754 nan 8.240 nan 0.000 0.506 84 S N -0.065 115.604 115.700 -0.051 0.000 2.655 84 S HA 0.344 4.814 4.470 -0.000 0.000 0.266 84 S C -0.083 174.489 174.600 -0.046 0.000 1.149 84 S CA -0.219 57.955 58.200 -0.045 0.000 0.818 84 S CB 1.002 64.179 63.200 -0.039 0.000 1.130 84 S HN -0.001 nan 8.310 nan 0.000 0.476 85 D N 0.511 120.887 120.400 -0.040 0.000 2.310 85 D HA -0.013 4.627 4.640 -0.000 0.000 0.212 85 D C 1.476 177.751 176.300 -0.041 0.000 0.965 85 D CA 1.969 55.946 54.000 -0.039 0.000 0.879 85 D CB 0.027 40.807 40.800 -0.032 0.000 0.921 85 D HN 0.713 nan 8.370 nan 0.000 0.510 86 T N -3.731 110.798 114.554 -0.041 0.000 3.040 86 T HA 0.223 4.573 4.350 -0.000 0.000 0.266 86 T C 0.262 174.933 174.700 -0.048 0.000 1.005 86 T CA -0.488 61.587 62.100 -0.042 0.000 0.906 86 T CB 0.381 69.229 68.868 -0.033 0.000 1.082 86 T HN -0.125 nan 8.240 nan 0.000 0.531 87 E N 2.286 122.455 120.200 -0.053 0.000 2.795 87 E HA 0.317 4.667 4.350 -0.000 0.000 0.226 87 E C -1.565 174.994 176.600 -0.070 0.000 1.088 87 E CA -0.210 56.156 56.400 -0.057 0.000 0.812 87 E CB 1.272 30.944 29.700 -0.047 0.000 1.328 87 E HN 0.340 nan 8.360 nan 0.000 0.410 88 D N 0.749 121.095 120.400 -0.090 0.000 2.461 88 D HA 0.211 4.851 4.640 -0.000 0.000 0.240 88 D C -0.983 175.235 176.300 -0.138 0.000 1.094 88 D CA -0.494 53.440 54.000 -0.110 0.000 0.868 88 D CB 0.705 41.429 40.800 -0.126 0.000 1.062 88 D HN -0.143 nan 8.370 nan 0.000 0.530 89 S N 5.488 121.127 115.700 -0.101 0.000 2.269 89 S HA 0.364 4.834 4.470 -0.000 0.000 0.194 89 S C -2.433 172.136 174.600 -0.052 0.000 1.547 89 S CA -1.030 57.117 58.200 -0.088 0.000 1.186 89 S CB 1.121 64.288 63.200 -0.055 0.000 1.069 89 S HN 0.449 nan 8.310 nan 0.000 0.473 90 P HA 0.207 nan 4.420 nan 0.000 0.271 90 P C 0.377 177.715 177.300 0.063 0.000 1.216 90 P CA -0.060 63.054 63.100 0.023 0.000 0.776 90 P CB 0.599 32.339 31.700 0.066 0.000 0.881 91 G N 2.435 111.272 108.800 0.062 0.000 2.467 91 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.257 91 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.257 91 G C 0.993 175.954 174.900 0.100 0.000 1.227 91 G CA -0.445 44.695 45.100 0.067 0.000 0.835 91 G HN 0.398 nan 8.290 nan 0.000 0.556 92 N N 1.307 120.063 118.700 0.095 0.000 2.137 92 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 92 N C 1.935 177.510 175.510 0.109 0.000 1.017 92 N CA 1.541 54.652 53.050 0.102 0.000 0.859 92 N CB -0.133 38.400 38.487 0.078 0.000 1.002 92 N HN 0.718 nan 8.380 nan 0.000 0.428 93 N N -0.048 118.712 118.700 0.101 0.000 2.515 93 N HA -0.048 4.692 4.740 -0.000 0.000 0.191 93 N C 0.762 176.367 175.510 0.159 0.000 1.182 93 N CA 0.864 53.986 53.050 0.120 0.000 0.879 93 N CB -0.627 37.915 38.487 0.093 0.000 0.984 93 N HN 0.293 nan 8.380 nan 0.000 0.453 94 T N -3.349 111.307 114.554 0.170 0.000 3.044 94 T HA 0.310 4.660 4.350 -0.000 0.000 0.260 94 T C 0.231 175.123 174.700 0.321 0.000 1.019 94 T CA -0.462 61.785 62.100 0.245 0.000 0.921 94 T CB -0.154 68.819 68.868 0.174 0.000 1.053 94 T HN 0.057 nan 8.240 nan 0.000 0.533 95 L N 2.398 123.745 121.223 0.206 0.000 2.276 95 L HA 0.513 4.853 4.340 -0.000 0.000 0.286 95 L C -2.747 174.129 176.870 0.010 0.000 1.024 95 L CA -2.528 52.388 54.840 0.126 0.000 0.826 95 L CB 1.600 43.738 42.059 0.132 0.000 1.211 95 L HN -0.116 nan 8.230 nan 0.000 0.422 96 P HA 0.114 nan 4.420 nan 0.000 0.271 96 P C -0.493 176.728 177.300 -0.131 0.000 1.216 96 P CA -0.059 62.905 63.100 -0.228 0.000 0.771 96 P CB 0.918 32.283 31.700 -0.559 0.000 0.864 97 T N -0.706 113.829 114.554 -0.031 0.000 2.930 97 T HA 0.472 4.822 4.350 -0.000 0.000 0.290 97 T C -0.743 174.020 174.700 0.104 0.000 1.052 97 T CA -0.955 61.190 62.100 0.074 0.000 1.017 97 T CB 0.595 69.553 68.868 0.150 0.000 1.137 97 T HN 0.156 nan 8.240 nan 0.000 0.511 98 W N 1.351 122.717 121.300 0.109 0.000 2.170 98 W HA 0.442 5.102 4.660 -0.000 0.000 0.342 98 W C 0.558 177.131 176.519 0.091 0.000 1.294 98 W CA 0.121 57.524 57.345 0.097 0.000 1.246 98 W CB 0.505 30.008 29.460 0.072 0.000 1.156 98 W HN 0.588 nan 8.180 nan 0.000 0.572 99 S N 3.441 119.367 115.700 0.376 0.000 2.525 99 S HA 0.754 5.224 4.470 -0.000 0.000 0.290 99 S C -0.429 174.319 174.600 0.245 0.000 1.152 99 S CA -0.826 57.526 58.200 0.255 0.000 1.072 99 S CB 1.087 64.414 63.200 0.211 0.000 1.027 99 S HN 0.374 nan 8.310 nan 0.000 0.500 100 M N 1.198 120.880 119.600 0.137 0.000 2.520 100 M HA 0.921 5.401 4.480 -0.000 0.000 0.280 100 M C -1.610 174.680 176.300 -0.016 0.000 1.232 100 M CA -0.784 54.552 55.300 0.059 0.000 0.892 100 M CB 1.328 33.954 32.600 0.044 0.000 1.728 100 M HN 0.551 nan 8.290 nan 0.000 0.475 101 A N 1.567 124.330 122.820 -0.095 0.000 2.520 101 A HA 0.815 5.135 4.320 -0.000 0.000 0.298 101 A C -1.715 175.710 177.584 -0.264 0.000 1.051 101 A CA -0.810 51.126 52.037 -0.168 0.000 0.690 101 A CB 1.689 20.562 19.000 -0.212 0.000 1.281 101 A HN 0.977 nan 8.150 nan 0.000 0.402 102 K N 3.066 123.271 120.400 -0.325 0.000 2.367 102 K HA 0.656 4.976 4.320 -0.000 0.000 0.263 102 K C -1.507 174.867 176.600 -0.377 0.000 1.000 102 K CA -0.376 55.588 56.287 -0.540 0.000 0.891 102 K CB 0.527 32.667 32.500 -0.600 0.000 1.117 102 K HN 0.685 nan 8.250 nan 0.000 0.443 103 L N 3.658 124.665 121.223 -0.361 0.000 2.309 103 L HA 0.350 4.690 4.340 -0.000 0.000 0.282 103 L C 0.078 176.804 176.870 -0.241 0.000 1.036 103 L CA -1.184 53.494 54.840 -0.269 0.000 0.806 103 L CB 1.669 43.575 42.059 -0.255 0.000 1.220 103 L HN 0.503 nan 8.230 nan 0.000 0.429 104 Q N 3.424 123.110 119.800 -0.190 0.000 2.288 104 Q HA 0.531 4.871 4.340 -0.000 0.000 0.254 104 Q C -0.670 175.230 176.000 -0.167 0.000 0.932 104 Q CA -0.113 55.599 55.803 -0.151 0.000 0.902 104 Q CB 1.998 30.672 28.738 -0.106 0.000 1.203 104 Q HN 0.486 nan 8.270 nan 0.000 0.415 105 L N 4.212 125.342 121.223 -0.155 0.000 2.334 105 L HA 0.482 4.822 4.340 -0.000 0.000 0.273 105 L C -1.965 174.895 176.870 -0.016 0.000 1.013 105 L CA -2.160 52.537 54.840 -0.238 0.000 0.816 105 L CB 1.552 43.326 42.059 -0.476 0.000 1.278 105 L HN 0.392 nan 8.230 nan 0.000 0.431 106 P HA 0.003 nan 4.420 nan 0.000 0.265 106 P C -0.463 177.009 177.300 0.286 0.000 1.193 106 P CA 0.047 63.248 63.100 0.169 0.000 0.765 106 P CB 0.587 32.403 31.700 0.193 0.000 0.823 107 M N 2.840 122.527 119.600 0.146 0.000 2.252 107 M HA -0.003 4.477 4.480 -0.000 0.000 0.329 107 M C 1.290 177.623 176.300 0.055 0.000 1.101 107 M CA 0.781 56.140 55.300 0.100 0.000 1.117 107 M CB 0.200 32.829 32.600 0.048 0.000 1.563 107 M HN 0.366 nan 8.290 nan 0.000 0.445 108 L N 0.867 122.080 121.223 -0.018 0.000 2.638 108 L HA 0.179 4.519 4.340 -0.000 0.000 0.195 108 L C 0.346 177.159 176.870 -0.095 0.000 1.065 108 L CA -0.024 54.741 54.840 -0.125 0.000 0.859 108 L CB -0.064 41.817 42.059 -0.297 0.000 1.269 108 L HN 0.595 nan 8.230 nan 0.000 0.484 109 N N 1.713 120.374 118.700 -0.064 0.000 2.406 109 N HA 0.060 4.800 4.740 -0.000 0.000 0.251 109 N C 0.472 175.976 175.510 -0.010 0.000 1.069 109 N CA 0.035 53.065 53.050 -0.033 0.000 0.947 109 N CB 1.744 40.218 38.487 -0.022 0.000 1.111 109 N HN 0.174 nan 8.380 nan 0.000 0.497 110 E N 0.873 121.071 120.200 -0.003 0.000 2.021 110 E HA -0.107 4.243 4.350 -0.000 0.000 0.189 110 E C -0.180 176.425 176.600 0.009 0.000 0.980 110 E CA 1.083 57.485 56.400 0.004 0.000 0.803 110 E CB 0.075 29.779 29.700 0.007 0.000 0.766 110 E HN 0.548 nan 8.360 nan 0.000 0.449 111 D N 0.299 120.707 120.400 0.014 0.000 2.467 111 D HA 0.133 4.773 4.640 -0.000 0.000 0.220 111 D C 0.776 177.086 176.300 0.016 0.000 1.103 111 D CA -0.060 53.949 54.000 0.015 0.000 0.886 111 D CB 0.360 41.170 40.800 0.018 0.000 1.025 111 D HN -0.090 nan 8.370 nan 0.000 0.514 112 L N 2.338 123.569 121.223 0.012 0.000 2.456 112 L HA -0.043 4.297 4.340 -0.000 0.000 0.224 112 L C 1.876 178.755 176.870 0.014 0.000 1.148 112 L CA 1.089 55.937 54.840 0.012 0.000 0.825 112 L CB -0.366 41.699 42.059 0.009 0.000 0.937 112 L HN 0.511 nan 8.230 nan 0.000 0.450 113 T N -4.648 109.913 114.554 0.012 0.000 3.188 113 T HA 0.074 4.424 4.350 -0.000 0.000 0.250 113 T C 0.552 175.260 174.700 0.012 0.000 1.077 113 T CA -0.447 61.660 62.100 0.011 0.000 0.967 113 T CB -0.694 68.179 68.868 0.007 0.000 1.006 113 T HN 0.175 nan 8.240 nan 0.000 0.552 114 C N 1.975 121.287 119.300 0.019 0.000 2.605 114 C HA 0.268 4.728 4.460 -0.000 0.000 0.404 114 C C 2.067 177.069 174.990 0.021 0.000 1.284 114 C CA -0.123 58.908 59.018 0.021 0.000 2.199 114 C CB 0.254 28.015 27.740 0.035 0.000 2.647 114 C HN 0.735 nan 8.230 nan 0.000 0.604 115 D N 1.068 121.474 120.400 0.009 0.000 2.149 115 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 115 D C 0.388 176.698 176.300 0.016 0.000 0.990 115 D CA 1.487 55.489 54.000 0.003 0.000 0.839 115 D CB 0.307 41.098 40.800 -0.015 0.000 0.948 115 D HN 0.694 nan 8.370 nan 0.000 0.460 116 T N 0.122 114.694 114.554 0.030 0.000 2.824 116 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 116 T C -0.390 174.418 174.700 0.180 0.000 0.993 116 T CA -0.721 61.428 62.100 0.082 0.000 0.967 116 T CB 1.759 70.629 68.868 0.003 0.000 0.960 116 T HN -0.031 nan 8.240 nan 0.000 0.441 117 L N 1.853 123.192 121.223 0.194 0.000 2.256 117 L HA 0.604 4.944 4.340 -0.000 0.000 0.261 117 L C -0.110 176.822 176.870 0.103 0.000 1.022 117 L CA -1.248 53.680 54.840 0.146 0.000 0.828 117 L CB 1.757 43.848 42.059 0.054 0.000 1.374 117 L HN 0.424 nan 8.230 nan 0.000 0.436 118 Q N 1.062 120.800 119.800 -0.102 0.000 2.312 118 Q HA 0.673 5.013 4.340 -0.000 0.000 0.263 118 Q C -1.283 174.549 176.000 -0.279 0.000 0.995 118 Q CA -0.406 55.195 55.803 -0.336 0.000 0.853 118 Q CB 2.948 31.331 28.738 -0.591 0.000 1.300 118 Q HN 0.466 nan 8.270 nan 0.000 0.448 119 M N 1.105 120.535 119.600 -0.282 0.000 2.518 119 M HA 0.379 4.859 4.480 -0.000 0.000 0.300 119 M C -1.577 174.608 176.300 -0.192 0.000 1.175 119 M CA -0.586 54.608 55.300 -0.178 0.000 0.890 119 M CB 2.216 34.787 32.600 -0.048 0.000 1.710 119 M HN 0.579 nan 8.290 nan 0.000 0.453 120 W N 1.854 123.119 121.300 -0.059 0.000 2.238 120 W HA 0.271 4.931 4.660 -0.000 0.000 0.321 120 W C 0.281 176.781 176.519 -0.032 0.000 1.293 120 W CA 0.135 57.448 57.345 -0.053 0.000 1.204 120 W CB 0.463 29.896 29.460 -0.045 0.000 1.167 120 W HN 0.453 nan 8.180 nan 0.000 0.553 121 E N 2.365 122.740 120.200 0.291 0.000 2.224 121 E HA 0.537 4.887 4.350 -0.000 0.000 0.265 121 E C -1.041 175.652 176.600 0.155 0.000 0.878 121 E CA -0.859 55.639 56.400 0.164 0.000 0.759 121 E CB 1.282 31.041 29.700 0.099 0.000 1.164 121 E HN 0.477 nan 8.360 nan 0.000 0.414 122 A N 4.140 127.028 122.820 0.114 0.000 2.396 122 A HA 0.268 4.588 4.320 -0.000 0.000 0.279 122 A C 0.704 178.342 177.584 0.091 0.000 1.165 122 A CA -0.364 51.727 52.037 0.091 0.000 0.824 122 A CB 0.662 19.713 19.000 0.086 0.000 1.100 122 A HN 0.534 nan 8.150 nan 0.000 0.516 123 V N 2.408 122.372 119.914 0.083 0.000 2.426 123 V HA 0.080 4.200 4.120 -0.000 0.000 0.242 123 V C 1.157 177.298 176.094 0.078 0.000 1.036 123 V CA 1.789 64.135 62.300 0.077 0.000 1.044 123 V CB -0.659 31.204 31.823 0.068 0.000 0.688 123 V HN 1.080 nan 8.190 nan 0.000 0.462 124 S N -1.724 114.020 115.700 0.075 0.000 2.611 124 S HA 0.698 5.168 4.470 -0.000 0.000 0.268 124 S C -1.374 173.270 174.600 0.073 0.000 1.156 124 S CA -0.461 57.784 58.200 0.076 0.000 0.817 124 S CB 2.233 65.464 63.200 0.051 0.000 1.122 124 S HN 0.267 nan 8.310 nan 0.000 0.466 125 V N 0.443 120.398 119.914 0.067 0.000 2.808 125 V HA 0.652 4.772 4.120 -0.000 0.000 0.308 125 V C -1.707 174.371 176.094 -0.027 0.000 1.099 125 V CA -0.596 61.734 62.300 0.050 0.000 0.920 125 V CB 1.999 33.907 31.823 0.141 0.000 1.014 125 V HN 0.967 nan 8.190 nan 0.000 0.425 126 K N 3.633 124.008 120.400 -0.042 0.000 2.316 126 K HA 0.552 4.872 4.320 -0.000 0.000 0.267 126 K C -0.711 175.807 176.600 -0.135 0.000 1.025 126 K CA -0.224 56.028 56.287 -0.059 0.000 0.896 126 K CB 1.643 34.162 32.500 0.031 0.000 1.124 126 K HN 0.769 nan 8.250 nan 0.000 0.451 127 T N 2.059 116.432 114.554 -0.301 0.000 2.908 127 T HA 0.360 4.710 4.350 -0.000 0.000 0.290 127 T C -1.591 172.902 174.700 -0.345 0.000 1.034 127 T CA -0.564 61.229 62.100 -0.511 0.000 1.010 127 T CB 1.299 69.507 68.868 -1.101 0.000 1.068 127 T HN 0.678 nan 8.240 nan 0.000 0.481 128 E N 2.572 122.620 120.200 -0.255 0.000 2.347 128 E HA 0.464 4.814 4.350 -0.000 0.000 0.285 128 E C -1.735 174.786 176.600 -0.132 0.000 0.925 128 E CA -0.697 55.617 56.400 -0.142 0.000 0.779 128 E CB 1.803 31.483 29.700 -0.032 0.000 1.233 128 E HN 0.450 nan 8.360 nan 0.000 0.414 129 V N 4.102 123.937 119.914 -0.132 0.000 2.385 129 V HA 0.252 4.372 4.120 -0.000 0.000 0.269 129 V C 0.032 176.029 176.094 -0.162 0.000 1.043 129 V CA -0.489 61.742 62.300 -0.114 0.000 0.906 129 V CB 1.080 32.850 31.823 -0.089 0.000 0.995 129 V HN 0.446 nan 8.190 nan 0.000 0.467 130 V N 4.168 123.982 119.914 -0.166 0.000 2.539 130 V HA 0.802 4.922 4.120 -0.000 0.000 0.292 130 V C 1.105 177.044 176.094 -0.257 0.000 1.045 130 V CA 0.646 62.795 62.300 -0.253 0.000 0.945 130 V CB 0.977 32.677 31.823 -0.205 0.000 0.993 130 V HN 1.128 nan 8.190 nan 0.000 0.464 131 G N 3.181 111.778 108.800 -0.339 0.000 2.184 131 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.206 131 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.206 131 G C 1.043 175.802 174.900 -0.235 0.000 0.995 131 G CA 0.681 45.624 45.100 -0.260 0.000 0.651 131 G HN 1.066 nan 8.290 nan 0.000 0.511 132 S N -0.020 115.506 115.700 -0.289 0.000 2.400 132 S HA 0.057 4.527 4.470 -0.000 0.000 0.232 132 S C 2.475 177.014 174.600 -0.102 0.000 1.025 132 S CA 1.797 59.901 58.200 -0.161 0.000 0.993 132 S CB -0.711 62.429 63.200 -0.101 0.000 0.808 132 S HN 1.590 nan 8.310 nan 0.000 0.478 133 G N 1.856 110.572 108.800 -0.140 0.000 2.470 133 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 133 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 133 G C 1.649 176.529 174.900 -0.034 0.000 1.121 133 G CA 1.072 46.140 45.100 -0.053 0.000 0.766 133 G HN 0.806 nan 8.290 nan 0.000 0.553 134 S N 0.406 116.073 115.700 -0.057 0.000 2.447 134 S HA 0.071 4.541 4.470 -0.000 0.000 0.233 134 S C 2.125 176.727 174.600 0.003 0.000 1.006 134 S CA 0.469 58.655 58.200 -0.023 0.000 0.957 134 S CB -0.274 62.903 63.200 -0.037 0.000 0.773 134 S HN 0.308 nan 8.310 nan 0.000 0.507 135 L N 0.488 121.708 121.223 -0.005 0.000 2.465 135 L HA 0.150 4.490 4.340 -0.000 0.000 0.224 135 L C 1.842 178.727 176.870 0.025 0.000 1.145 135 L CA 0.528 55.381 54.840 0.022 0.000 0.834 135 L CB -0.579 41.490 42.059 0.016 0.000 0.944 135 L HN 0.350 nan 8.230 nan 0.000 0.451 136 L N -0.402 120.833 121.223 0.020 0.000 2.610 136 L HA -0.044 4.296 4.340 -0.000 0.000 0.232 136 L C 0.710 177.591 176.870 0.018 0.000 1.149 136 L CA 0.045 54.902 54.840 0.027 0.000 0.872 136 L CB -0.362 41.719 42.059 0.036 0.000 0.992 136 L HN 0.159 nan 8.230 nan 0.000 0.447 137 D N 0.968 121.357 120.400 -0.018 0.000 2.359 137 D HA 0.067 4.707 4.640 -0.000 0.000 0.250 137 D C 0.606 176.793 176.300 -0.187 0.000 1.264 137 D CA 0.009 53.920 54.000 -0.148 0.000 0.911 137 D CB 1.049 41.734 40.800 -0.191 0.000 1.056 137 D HN 0.025 nan 8.370 nan 0.000 0.499 138 V N 2.146 121.983 119.914 -0.128 0.000 3.006 138 V HA 0.332 4.452 4.120 -0.000 0.000 0.357 138 V C 0.256 176.337 176.094 -0.022 0.000 1.377 138 V CA -0.172 62.090 62.300 -0.062 0.000 1.198 138 V CB -0.744 31.083 31.823 0.006 0.000 1.216 138 V HN 0.555 nan 8.190 nan 0.000 0.520 139 H N -1.464 117.627 119.070 0.035 0.000 2.674 139 H HA 0.713 5.269 4.556 -0.000 0.000 0.274 139 H C 0.921 176.279 175.328 0.049 0.000 1.121 139 H CA 0.076 56.145 56.048 0.036 0.000 1.132 139 H CB 0.065 29.844 29.762 0.028 0.000 1.606 139 H HN 0.404 nan 8.280 nan 0.000 0.558 140 G N -0.026 108.735 108.800 -0.066 0.000 2.504 140 G HA2 0.112 4.072 3.960 -0.000 0.000 0.257 140 G HA3 0.112 4.072 3.960 -0.000 0.000 0.257 140 G C -0.529 174.465 174.900 0.157 0.000 1.451 140 G CA -0.580 44.539 45.100 0.033 0.000 1.059 140 G HN 0.313 nan 8.290 nan 0.000 0.550 141 F N 0.922 120.831 119.950 -0.069 0.000 2.772 141 F HA 0.384 4.911 4.527 -0.000 0.000 0.302 141 F C 0.737 176.494 175.800 -0.071 0.000 1.136 141 F CA -1.303 56.661 58.000 -0.060 0.000 1.322 141 F CB -0.448 38.514 39.000 -0.063 0.000 0.967 141 F HN 0.083 nan 8.300 nan 0.000 0.513 142 N N 1.158 119.798 118.700 -0.100 0.000 2.294 142 N HA 0.003 4.743 4.740 -0.000 0.000 0.248 142 N C -0.036 175.347 175.510 -0.213 0.000 1.300 142 N CA -0.266 52.695 53.050 -0.149 0.000 0.925 142 N CB 0.265 38.696 38.487 -0.093 0.000 1.188 142 N HN 0.127 nan 8.380 nan 0.000 0.512 143 K N 1.966 122.261 120.400 -0.174 0.000 2.472 143 K HA 0.035 4.355 4.320 -0.000 0.000 0.280 143 K C -2.168 174.354 176.600 -0.129 0.000 1.028 143 K CA -0.840 55.348 56.287 -0.165 0.000 1.045 143 K CB 0.153 32.579 32.500 -0.123 0.000 0.902 143 K HN 0.331 nan 8.250 nan 0.000 0.478 144 P HA 0.000 nan 4.420 nan 0.000 0.274 144 P C 0.330 177.597 177.300 -0.055 0.000 1.237 144 P CA -0.251 62.798 63.100 -0.085 0.000 0.793 144 P CB 1.003 32.650 31.700 -0.089 0.000 0.977 145 T N -3.127 111.406 114.554 -0.034 0.000 2.915 145 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 145 T C 0.631 175.319 174.700 -0.020 0.000 1.071 145 T CA 0.945 63.033 62.100 -0.020 0.000 1.132 145 T CB -0.571 68.293 68.868 -0.008 0.000 0.878 145 T HN 0.344 nan 8.240 nan 0.000 0.479 146 D N 2.191 122.577 120.400 -0.024 0.000 2.493 146 D HA 0.230 4.870 4.640 -0.000 0.000 0.235 146 D C 1.345 177.626 176.300 -0.032 0.000 1.117 146 D CA -0.188 53.800 54.000 -0.021 0.000 0.930 146 D CB 1.139 41.930 40.800 -0.015 0.000 1.010 146 D HN 0.304 nan 8.370 nan 0.000 0.514 147 T N -0.676 113.857 114.554 -0.035 0.000 2.951 147 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 147 T C 1.985 176.662 174.700 -0.038 0.000 1.073 147 T CA 0.643 62.715 62.100 -0.045 0.000 1.134 147 T CB -0.177 68.664 68.868 -0.044 0.000 0.884 147 T HN 0.138 nan 8.240 nan 0.000 0.479 148 V N 2.869 122.767 119.914 -0.027 0.000 2.343 148 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 148 V C 2.101 178.181 176.094 -0.022 0.000 1.051 148 V CA 1.778 64.065 62.300 -0.022 0.000 1.036 148 V CB -0.546 31.267 31.823 -0.016 0.000 0.654 148 V HN 0.623 nan 8.190 nan 0.000 0.451 149 N N -1.669 117.019 118.700 -0.021 0.000 2.184 149 N HA 0.053 4.793 4.740 -0.000 0.000 0.206 149 N C 0.146 175.643 175.510 -0.022 0.000 1.151 149 N CA 0.666 53.706 53.050 -0.018 0.000 0.878 149 N CB 1.005 39.486 38.487 -0.011 0.000 1.014 149 N HN 0.459 nan 8.380 nan 0.000 0.512 150 T N 1.259 115.793 114.554 -0.034 0.000 3.782 150 T HA -0.130 4.220 4.350 -0.000 0.000 0.383 150 T C -0.038 174.645 174.700 -0.029 0.000 0.762 150 T CA 1.067 63.139 62.100 -0.046 0.000 2.005 150 T CB -0.835 68.005 68.868 -0.048 0.000 1.765 150 T HN 0.236 nan 8.240 nan 0.000 0.774 151 K N -0.761 119.625 120.400 -0.023 0.000 2.137 151 K HA 0.844 5.164 4.320 -0.000 0.000 0.251 151 K C 1.097 177.692 176.600 -0.009 0.000 1.048 151 K CA -0.066 56.216 56.287 -0.009 0.000 0.873 151 K CB 1.145 33.643 32.500 -0.003 0.000 1.442 151 K HN 0.580 nan 8.250 nan 0.000 0.467 152 G N 0.636 109.437 108.800 0.001 0.000 2.554 152 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 152 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 152 G C -0.341 174.566 174.900 0.011 0.000 1.172 152 G CA 0.059 45.161 45.100 0.004 0.000 0.950 152 G HN 0.733 nan 8.290 nan 0.000 0.557 153 I N -2.332 118.242 120.570 0.008 0.000 3.108 153 I HA 0.802 4.972 4.170 -0.000 0.000 0.312 153 I C 0.315 176.431 176.117 -0.001 0.000 1.095 153 I CA -0.498 60.811 61.300 0.016 0.000 1.000 153 I CB 2.154 40.167 38.000 0.022 0.000 1.229 153 I HN 0.744 nan 8.210 nan 0.000 0.454 154 S N 1.708 117.408 115.700 0.001 0.000 2.430 154 S HA 0.191 4.661 4.470 -0.000 0.000 0.282 154 S C 0.157 174.744 174.600 -0.023 0.000 1.186 154 S CA -0.261 57.924 58.200 -0.025 0.000 1.060 154 S CB -0.433 62.753 63.200 -0.025 0.000 0.966 154 S HN 0.658 nan 8.310 nan 0.000 0.501 155 T N 8.958 123.494 114.554 -0.030 0.000 2.800 155 T HA 0.106 4.456 4.350 -0.000 0.000 0.283 155 T C -1.942 172.763 174.700 0.008 0.000 0.999 155 T CA -0.397 61.696 62.100 -0.012 0.000 1.176 155 T CB 0.090 68.945 68.868 -0.023 0.000 0.973 155 T HN 0.591 nan 8.240 nan 0.000 0.519 156 P HA 0.175 nan 4.420 nan 0.000 0.274 156 P C -0.130 177.220 177.300 0.083 0.000 1.256 156 P CA -0.556 62.575 63.100 0.051 0.000 0.795 156 P CB 0.551 32.277 31.700 0.043 0.000 1.038 157 V N 1.558 121.545 119.914 0.120 0.000 2.617 157 V HA -0.019 4.101 4.120 -0.000 0.000 0.304 157 V C 0.890 177.049 176.094 0.110 0.000 1.040 157 V CA 1.126 63.518 62.300 0.153 0.000 1.149 157 V CB -0.852 31.066 31.823 0.159 0.000 0.914 157 V HN 0.582 nan 8.190 nan 0.000 0.487 158 E N 2.340 122.621 120.200 0.136 0.000 2.458 158 E HA 0.745 5.095 4.350 -0.000 0.000 0.278 158 E C 0.108 176.798 176.600 0.151 0.000 1.004 158 E CA -0.282 56.189 56.400 0.119 0.000 0.823 158 E CB 2.321 32.099 29.700 0.129 0.000 1.396 158 E HN 0.945 nan 8.360 nan 0.000 0.463 159 G N 0.418 109.283 108.800 0.108 0.000 2.416 159 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.203 159 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.203 159 G C -0.701 174.084 174.900 -0.192 0.000 1.227 159 G CA -0.488 44.659 45.100 0.079 0.000 1.041 159 G HN 0.422 nan 8.290 nan 0.000 0.546 160 S N 0.917 116.328 115.700 -0.482 0.000 2.537 160 S HA 0.478 4.948 4.470 -0.000 0.000 0.286 160 S C 0.245 174.694 174.600 -0.252 0.000 1.299 160 S CA 0.412 58.432 58.200 -0.301 0.000 1.067 160 S CB 0.929 64.084 63.200 -0.076 0.000 0.864 160 S HN 0.611 nan 8.310 nan 0.000 0.494 161 Q N 1.374 121.068 119.800 -0.177 0.000 2.394 161 Q HA 0.605 4.945 4.340 -0.000 0.000 0.273 161 Q C -1.623 174.366 176.000 -0.018 0.000 1.089 161 Q CA -0.708 55.024 55.803 -0.118 0.000 0.812 161 Q CB 2.237 30.953 28.738 -0.037 0.000 1.353 161 Q HN 0.684 nan 8.270 nan 0.000 0.438 162 Y N 1.511 121.605 120.300 -0.344 0.000 2.330 162 Y HA 0.327 4.877 4.550 -0.000 0.000 0.324 162 Y C -1.709 173.903 175.900 -0.481 0.000 1.093 162 Y CA -0.571 57.395 58.100 -0.224 0.000 1.103 162 Y CB 1.250 39.628 38.460 -0.136 0.000 1.183 162 Y HN 0.668 nan 8.280 nan 0.000 0.433 163 H N 5.732 124.656 119.070 -0.243 0.000 2.823 163 H HA 0.711 5.267 4.556 -0.000 0.000 0.332 163 H C -1.330 173.864 175.328 -0.225 0.000 0.980 163 H CA -0.677 55.260 56.048 -0.186 0.000 1.286 163 H CB 1.871 31.615 29.762 -0.030 0.000 1.541 163 H HN 0.413 nan 8.280 nan 0.000 0.521 164 V N 4.680 124.529 119.914 -0.108 0.000 2.760 164 V HA 0.435 4.555 4.120 -0.000 0.000 0.309 164 V C -0.689 175.607 176.094 0.336 0.000 1.077 164 V CA -1.039 61.281 62.300 0.032 0.000 0.910 164 V CB 2.018 33.761 31.823 -0.134 0.000 1.008 164 V HN 0.647 nan 8.190 nan 0.000 0.424 165 F N 1.687 121.829 119.950 0.320 0.000 2.613 165 F HA 1.032 5.559 4.527 -0.000 0.000 0.310 165 F C -0.459 175.645 175.800 0.507 0.000 1.085 165 F CA -0.987 57.258 58.000 0.409 0.000 0.945 165 F CB 1.814 40.958 39.000 0.241 0.000 1.298 165 F HN 0.775 nan 8.300 nan 0.000 0.455 166 A N 1.846 125.033 122.820 0.612 0.000 2.572 166 A HA 0.836 5.156 4.320 -0.000 0.000 0.295 166 A C -2.151 175.672 177.584 0.399 0.000 1.072 166 A CA -0.875 51.399 52.037 0.395 0.000 0.691 166 A CB 1.870 21.008 19.000 0.230 0.000 1.291 166 A HN 1.082 nan 8.150 nan 0.000 0.404 167 V N 0.735 120.833 119.914 0.306 0.000 2.623 167 V HA 0.851 4.971 4.120 -0.000 0.000 0.304 167 V C 0.412 176.588 176.094 0.137 0.000 1.054 167 V CA 0.335 62.763 62.300 0.213 0.000 0.882 167 V CB 1.625 33.611 31.823 0.270 0.000 1.002 167 V HN 1.718 nan 8.190 nan 0.000 0.424 168 G N 2.145 111.008 108.800 0.104 0.000 2.649 168 G HA2 0.555 4.515 3.960 -0.000 0.000 0.290 168 G HA3 0.555 4.515 3.960 -0.000 0.000 0.290 168 G C 0.242 175.212 174.900 0.117 0.000 1.426 168 G CA 0.092 45.237 45.100 0.076 0.000 0.794 168 G HN 0.920 nan 8.290 nan 0.000 0.483 169 G N -1.174 107.675 108.800 0.081 0.000 3.284 169 G HA2 0.504 4.464 3.960 -0.000 0.000 0.236 169 G HA3 0.504 4.464 3.960 -0.000 0.000 0.236 169 G C 0.212 175.170 174.900 0.096 0.000 1.158 169 G CA 0.135 45.310 45.100 0.125 0.000 0.774 169 G HN 0.527 nan 8.290 nan 0.000 0.545 170 E N -0.663 119.472 120.200 -0.108 0.000 2.445 170 E HA 0.281 4.631 4.350 -0.000 0.000 0.279 170 E C -2.979 173.019 176.600 -1.002 0.000 1.018 170 E CA -2.086 54.031 56.400 -0.472 0.000 0.816 170 E CB 2.210 31.745 29.700 -0.275 0.000 1.356 170 E HN -0.134 nan 8.360 nan 0.000 0.462 171 P HA 0.020 nan 4.420 nan 0.000 0.269 171 P C -0.730 176.233 177.300 -0.562 0.000 1.209 171 P CA -0.439 62.053 63.100 -1.013 0.000 0.776 171 P CB 0.381 31.662 31.700 -0.698 0.000 0.876 172 L N 3.467 124.410 121.223 -0.467 0.000 2.513 172 L HA 0.050 4.389 4.340 -0.000 0.000 0.272 172 L C -0.050 176.548 176.870 -0.453 0.000 1.187 172 L CA 0.730 55.320 54.840 -0.416 0.000 0.895 172 L CB -0.555 41.204 42.059 -0.501 0.000 1.147 172 L HN 0.283 nan 8.230 nan 0.000 0.483 173 D N 6.268 126.465 120.400 -0.340 0.000 2.348 173 D HA 0.270 4.910 4.640 -0.000 0.000 0.253 173 D C -0.310 175.808 176.300 -0.303 0.000 1.161 173 D CA 0.213 54.038 54.000 -0.292 0.000 0.876 173 D CB 1.008 41.700 40.800 -0.181 0.000 1.160 173 D HN 0.459 nan 8.370 nan 0.000 0.459 174 L N 1.875 122.926 121.223 -0.286 0.000 2.334 174 L HA 0.368 4.708 4.340 -0.000 0.000 0.273 174 L C 0.007 176.935 176.870 0.098 0.000 1.013 174 L CA -0.900 53.852 54.840 -0.147 0.000 0.816 174 L CB 1.610 43.515 42.059 -0.256 0.000 1.278 174 L HN 0.168 nan 8.230 nan 0.000 0.431 175 Q N 1.233 121.153 119.800 0.200 0.000 2.330 175 Q HA 0.566 4.906 4.340 -0.000 0.000 0.269 175 Q C -0.508 175.643 176.000 0.252 0.000 1.022 175 Q CA -0.361 55.575 55.803 0.223 0.000 0.796 175 Q CB 2.133 30.954 28.738 0.138 0.000 1.271 175 Q HN 0.692 nan 8.270 nan 0.000 0.450 176 G N 3.164 112.028 108.800 0.106 0.000 2.395 176 G HA2 0.593 4.553 3.960 -0.000 0.000 0.283 176 G HA3 0.593 4.553 3.960 -0.000 0.000 0.283 176 G C -1.375 173.467 174.900 -0.096 0.000 1.178 176 G CA -0.458 44.432 45.100 -0.349 0.000 0.837 176 G HN 0.727 nan 8.290 nan 0.000 0.518 177 L N 2.455 123.652 121.223 -0.042 0.000 2.676 177 L HA 0.532 4.872 4.340 -0.000 0.000 0.262 177 L C -0.589 176.325 176.870 0.073 0.000 0.932 177 L CA -0.893 53.974 54.840 0.045 0.000 0.932 177 L CB 1.874 43.963 42.059 0.050 0.000 1.355 177 L HN 0.621 nan 8.230 nan 0.000 0.421 178 V N 0.284 120.196 119.914 -0.003 0.000 3.103 178 V HA 0.586 4.706 4.120 -0.000 0.000 0.318 178 V C 0.741 176.842 176.094 0.011 0.000 1.114 178 V CA -0.015 62.296 62.300 0.019 0.000 1.020 178 V CB 1.413 33.262 31.823 0.043 0.000 1.085 178 V HN 0.737 nan 8.190 nan 0.000 0.446 179 T N 0.506 115.074 114.554 0.022 0.000 2.812 179 T HA 0.025 4.375 4.350 -0.000 0.000 0.264 179 T C 0.246 174.944 174.700 -0.003 0.000 1.042 179 T CA 2.043 64.146 62.100 0.005 0.000 1.140 179 T CB -0.246 68.631 68.868 0.015 0.000 0.870 179 T HN 0.896 nan 8.240 nan 0.000 0.445 180 D N -0.647 119.752 120.400 -0.002 0.000 2.686 180 D HA 0.527 5.167 4.640 -0.000 0.000 0.249 180 D C 0.325 176.613 176.300 -0.019 0.000 1.260 180 D CA -0.420 53.567 54.000 -0.021 0.000 0.910 180 D CB 1.505 42.279 40.800 -0.044 0.000 1.323 180 D HN 0.052 nan 8.370 nan 0.000 0.561 181 A N 3.881 126.693 122.820 -0.013 0.000 2.172 181 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 181 A C 1.693 179.267 177.584 -0.018 0.000 1.154 181 A CA 0.899 52.934 52.037 -0.005 0.000 0.701 181 A CB -0.076 18.921 19.000 -0.005 0.000 0.789 181 A HN 0.569 nan 8.150 nan 0.000 0.465 182 R N -0.622 119.853 120.500 -0.041 0.000 2.300 182 R HA 0.063 4.403 4.340 -0.000 0.000 0.199 182 R C -0.062 176.176 176.300 -0.103 0.000 0.920 182 R CA 0.210 56.276 56.100 -0.055 0.000 1.046 182 R CB -0.154 30.116 30.300 -0.049 0.000 0.984 182 R HN 0.289 nan 8.270 nan 0.000 0.493 183 T N 2.317 116.774 114.554 -0.162 0.000 2.908 183 T HA -0.004 4.346 4.350 -0.000 0.000 0.301 183 T C 0.230 174.714 174.700 -0.360 0.000 1.019 183 T CA 0.628 62.528 62.100 -0.333 0.000 1.152 183 T CB 0.555 69.076 68.868 -0.579 0.000 0.966 183 T HN 0.062 nan 8.240 nan 0.000 0.540 184 K N 3.713 123.929 120.400 -0.307 0.000 2.229 184 K HA 0.214 4.534 4.320 -0.000 0.000 0.247 184 K C -0.669 175.831 176.600 -0.166 0.000 1.117 184 K CA -0.318 55.864 56.287 -0.174 0.000 1.036 184 K CB 0.193 32.635 32.500 -0.095 0.000 1.654 184 K HN 0.506 nan 8.250 nan 0.000 0.405 185 Y N 1.427 121.727 120.300 0.000 0.000 2.379 185 Y HA 0.033 4.582 4.550 -0.000 0.000 0.337 185 Y C 1.064 176.970 175.900 0.010 0.000 1.238 185 Y CA -0.309 57.796 58.100 0.008 0.000 1.405 185 Y CB 0.480 38.946 38.460 0.009 0.000 1.310 185 Y HN 0.136 nan 8.280 nan 0.000 0.569 186 K N 1.862 122.375 120.400 0.188 0.000 2.414 186 K HA -0.021 4.299 4.320 -0.000 0.000 0.272 186 K C 0.618 177.275 176.600 0.094 0.000 0.993 186 K CA 0.151 56.501 56.287 0.104 0.000 0.964 186 K CB 0.460 33.008 32.500 0.081 0.000 0.925 186 K HN 0.777 nan 8.250 nan 0.000 0.487 187 E N 1.221 121.458 120.200 0.062 0.000 2.371 187 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 187 E C -0.330 176.286 176.600 0.027 0.000 1.012 187 E CA 0.735 57.163 56.400 0.047 0.000 0.860 187 E CB 0.357 30.079 29.700 0.037 0.000 0.811 187 E HN 0.487 nan 8.360 nan 0.000 0.502 188 E N -1.325 118.890 120.200 0.025 0.000 2.343 188 E HA 0.433 4.783 4.350 -0.000 0.000 0.270 188 E C 0.103 176.710 176.600 0.012 0.000 0.895 188 E CA -0.176 56.231 56.400 0.011 0.000 0.767 188 E CB 2.065 31.771 29.700 0.010 0.000 1.248 188 E HN 0.079 nan 8.360 nan 0.000 0.440 189 G N 0.456 109.255 108.800 -0.002 0.000 2.234 189 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 189 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 189 G C 0.036 174.929 174.900 -0.012 0.000 0.997 189 G CA 0.148 45.250 45.100 0.003 0.000 0.623 189 G HN 0.775 nan 8.290 nan 0.000 0.514 190 V N -2.373 117.523 119.914 -0.032 0.000 3.114 190 V HA 0.868 4.988 4.120 -0.000 0.000 0.308 190 V C -0.133 175.883 176.094 -0.129 0.000 1.168 190 V CA -1.143 61.114 62.300 -0.072 0.000 1.015 190 V CB 2.165 33.970 31.823 -0.030 0.000 1.050 190 V HN 0.667 nan 8.190 nan 0.000 0.433 191 V N 2.695 122.455 119.914 -0.255 0.000 2.328 191 V HA 0.674 4.794 4.120 -0.000 0.000 0.278 191 V C 0.651 176.765 176.094 0.034 0.000 1.021 191 V CA 0.529 62.645 62.300 -0.306 0.000 0.838 191 V CB 0.871 32.128 31.823 -0.944 0.000 0.999 191 V HN 1.271 nan 8.190 nan 0.000 0.447 192 T N 1.503 116.130 114.554 0.122 0.000 2.905 192 T HA 0.590 4.940 4.350 -0.000 0.000 0.283 192 T C 1.219 176.117 174.700 0.330 0.000 1.031 192 T CA -0.722 61.479 62.100 0.168 0.000 1.002 192 T CB 1.393 70.202 68.868 -0.099 0.000 1.200 192 T HN 0.182 nan 8.240 nan 0.000 0.560 193 I N 0.479 121.114 120.570 0.108 0.000 2.194 193 I HA -0.167 4.003 4.170 -0.000 0.000 0.246 193 I C 2.811 179.019 176.117 0.152 0.000 1.093 193 I CA 1.651 63.030 61.300 0.131 0.000 1.355 193 I CB -0.355 37.599 38.000 -0.076 0.000 1.046 193 I HN 0.772 nan 8.210 nan 0.000 0.413 194 K N 0.581 121.044 120.400 0.105 0.000 2.147 194 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 194 K C 1.980 178.629 176.600 0.083 0.000 1.049 194 K CA 1.772 58.111 56.287 0.086 0.000 0.936 194 K CB -0.037 32.510 32.500 0.079 0.000 0.722 194 K HN 0.259 nan 8.250 nan 0.000 0.446 195 T N 1.648 116.258 114.554 0.093 0.000 2.759 195 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 195 T C 1.695 176.432 174.700 0.061 0.000 1.042 195 T CA 1.130 63.265 62.100 0.058 0.000 1.140 195 T CB -0.009 68.877 68.868 0.030 0.000 0.864 195 T HN 0.136 nan 8.240 nan 0.000 0.455 196 I N 1.906 122.543 120.570 0.111 0.000 2.296 196 I HA -0.050 4.120 4.170 -0.000 0.000 0.242 196 I C 2.960 179.124 176.117 0.077 0.000 1.087 196 I CA 1.686 63.045 61.300 0.098 0.000 1.393 196 I CB -1.815 36.289 38.000 0.174 0.000 1.093 196 I HN 0.379 nan 8.210 nan 0.000 0.421 197 T N -2.003 112.605 114.554 0.090 0.000 3.055 197 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 197 T C 1.045 175.772 174.700 0.045 0.000 1.111 197 T CA 0.390 62.528 62.100 0.063 0.000 1.118 197 T CB 0.086 68.992 68.868 0.063 0.000 0.909 197 T HN 0.142 nan 8.240 nan 0.000 0.501 198 K N 0.039 120.466 120.400 0.046 0.000 3.446 198 K HA -0.114 4.206 4.320 -0.000 0.000 0.312 198 K C -0.279 176.339 176.600 0.031 0.000 1.329 198 K CA 1.086 57.393 56.287 0.034 0.000 0.935 198 K CB -1.919 30.596 32.500 0.025 0.000 1.281 198 K HN 0.602 nan 8.250 nan 0.000 0.457 199 K N 0.317 120.739 120.400 0.036 0.000 2.466 199 K HA 0.348 4.668 4.320 -0.000 0.000 0.260 199 K C -0.567 176.053 176.600 0.035 0.000 1.011 199 K CA -1.055 55.250 56.287 0.030 0.000 0.871 199 K CB 1.460 33.975 32.500 0.026 0.000 1.404 199 K HN -0.166 nan 8.250 nan 0.000 0.450 200 D N 1.355 121.772 120.400 0.028 0.000 2.368 200 D HA 0.082 4.722 4.640 -0.000 0.000 0.240 200 D C 0.289 176.605 176.300 0.028 0.000 1.169 200 D CA 0.366 54.384 54.000 0.029 0.000 0.906 200 D CB 0.593 41.404 40.800 0.019 0.000 1.187 200 D HN 0.253 nan 8.370 nan 0.000 0.435 201 M N 0.780 120.399 119.600 0.030 0.000 2.250 201 M HA 0.088 4.568 4.480 -0.000 0.000 0.325 201 M C 0.286 176.593 176.300 0.012 0.000 1.084 201 M CA -0.162 55.151 55.300 0.021 0.000 1.161 201 M CB 0.741 33.356 32.600 0.025 0.000 1.481 201 M HN 0.162 nan 8.290 nan 0.000 0.449 202 V N 0.226 120.145 119.914 0.007 0.000 3.177 202 V HA 0.395 4.515 4.120 -0.000 0.000 0.319 202 V C 0.842 176.936 176.094 -0.001 0.000 1.125 202 V CA -0.786 61.517 62.300 0.004 0.000 1.029 202 V CB 1.344 33.170 31.823 0.006 0.000 1.119 202 V HN 0.958 nan 8.190 nan 0.000 0.452 203 N N 0.898 119.596 118.700 -0.002 0.000 2.289 203 N HA -0.206 4.534 4.740 -0.000 0.000 0.184 203 N C 1.243 176.750 175.510 -0.006 0.000 1.016 203 N CA 1.838 54.885 53.050 -0.005 0.000 0.872 203 N CB -0.598 37.886 38.487 -0.005 0.000 0.973 203 N HN 0.844 nan 8.380 nan 0.000 0.433 204 K N 0.104 120.502 120.400 -0.003 0.000 2.280 204 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 204 K C 0.664 177.260 176.600 -0.007 0.000 1.047 204 K CA 1.088 57.373 56.287 -0.003 0.000 0.942 204 K CB 0.013 32.513 32.500 0.001 0.000 0.739 204 K HN 0.215 nan 8.250 nan 0.000 0.457 205 D N 0.994 121.388 120.400 -0.010 0.000 2.378 205 D HA -0.104 4.536 4.640 -0.000 0.000 0.222 205 D C 1.324 177.611 176.300 -0.022 0.000 0.980 205 D CA 0.910 54.898 54.000 -0.020 0.000 0.907 205 D CB 0.185 40.970 40.800 -0.026 0.000 0.899 205 D HN 0.326 nan 8.370 nan 0.000 0.527 206 Q N -0.034 119.756 119.800 -0.016 0.000 2.424 206 Q HA 0.046 4.386 4.340 -0.000 0.000 0.204 206 Q C 1.160 177.146 176.000 -0.024 0.000 0.933 206 Q CA 0.197 55.989 55.803 -0.018 0.000 0.929 206 Q CB 0.882 29.611 28.738 -0.015 0.000 1.037 206 Q HN 0.230 nan 8.270 nan 0.000 0.511 207 V N -3.390 116.512 119.914 -0.020 0.000 4.665 207 V HA 0.424 4.544 4.120 -0.000 0.000 0.293 207 V C -0.460 175.625 176.094 -0.015 0.000 1.444 207 V CA -1.171 61.116 62.300 -0.021 0.000 0.868 207 V CB 0.589 32.404 31.823 -0.014 0.000 1.311 207 V HN 0.012 nan 8.190 nan 0.000 0.455 208 L N 2.534 123.752 121.223 -0.009 0.000 2.261 208 L HA 0.546 4.886 4.340 -0.000 0.000 0.289 208 L C -0.578 176.296 176.870 0.007 0.000 1.059 208 L CA -0.040 54.801 54.840 0.002 0.000 0.816 208 L CB 0.442 42.503 42.059 0.005 0.000 1.191 208 L HN 0.840 nan 8.230 nan 0.000 0.431 209 N N 6.312 125.019 118.700 0.011 0.000 2.511 209 N HA 0.371 5.110 4.740 -0.000 0.000 0.249 209 N C -2.087 173.439 175.510 0.027 0.000 0.971 209 N CA -2.277 50.782 53.050 0.015 0.000 0.938 209 N CB 1.858 40.351 38.487 0.010 0.000 1.131 209 N HN 0.228 nan 8.380 nan 0.000 0.505 210 P HA -0.085 nan 4.420 nan 0.000 0.218 210 P C 1.187 178.510 177.300 0.039 0.000 1.146 210 P CA 1.072 64.190 63.100 0.030 0.000 0.813 210 P CB 0.355 32.067 31.700 0.021 0.000 0.778 211 I N -1.727 118.866 120.570 0.038 0.000 2.394 211 I HA -0.128 4.042 4.170 -0.000 0.000 0.251 211 I C 0.704 176.866 176.117 0.075 0.000 1.136 211 I CA 1.001 62.329 61.300 0.046 0.000 1.425 211 I CB -0.484 37.538 38.000 0.037 0.000 1.079 211 I HN -0.183 nan 8.210 nan 0.000 0.425 212 S N 3.069 118.818 115.700 0.082 0.000 3.919 212 S HA 0.212 4.682 4.470 -0.000 0.000 0.245 212 S C -0.051 174.698 174.600 0.248 0.000 1.344 212 S CA -0.028 58.252 58.200 0.134 0.000 0.896 212 S CB -0.532 62.690 63.200 0.037 0.000 1.557 212 S HN 0.218 nan 8.310 nan 0.000 0.468 213 K N 1.317 121.870 120.400 0.255 0.000 2.385 213 K HA 0.868 5.188 4.320 -0.000 0.000 0.248 213 K C -0.439 176.227 176.600 0.110 0.000 0.955 213 K CA -0.752 55.672 56.287 0.229 0.000 0.816 213 K CB 2.222 34.772 32.500 0.082 0.000 1.250 213 K HN 0.404 nan 8.250 nan 0.000 0.434 214 A N 1.539 124.291 122.820 -0.113 0.000 2.529 214 A HA 0.664 4.984 4.320 -0.000 0.000 0.296 214 A C -1.691 175.623 177.584 -0.450 0.000 1.205 214 A CA -0.840 50.960 52.037 -0.395 0.000 0.671 214 A CB 1.435 19.874 19.000 -0.936 0.000 1.301 214 A HN 0.584 nan 8.150 nan 0.000 0.450 215 K N -0.058 120.026 120.400 -0.528 0.000 2.427 215 K HA 0.473 4.793 4.320 -0.000 0.000 0.252 215 K C -1.458 174.652 176.600 -0.817 0.000 0.931 215 K CA -0.828 55.128 56.287 -0.552 0.000 0.793 215 K CB 2.332 34.610 32.500 -0.370 0.000 1.211 215 K HN 0.431 nan 8.250 nan 0.000 0.426 216 L N 4.655 125.361 121.223 -0.862 0.000 2.415 216 L HA 0.062 4.402 4.340 -0.000 0.000 0.269 216 L C 0.038 176.617 176.870 -0.485 0.000 1.244 216 L CA 0.519 54.794 54.840 -0.941 0.000 1.113 216 L CB -0.678 40.882 42.059 -0.831 0.000 1.352 216 L HN 0.628 nan 8.230 nan 0.000 0.433 217 D N 0.912 121.108 120.400 -0.341 0.000 2.379 217 D HA 0.073 4.713 4.640 -0.000 0.000 0.208 217 D C -0.110 176.220 176.300 0.049 0.000 1.065 217 D CA 0.224 54.182 54.000 -0.070 0.000 0.848 217 D CB 0.167 40.938 40.800 -0.048 0.000 0.949 217 D HN 0.375 nan 8.370 nan 0.000 0.509 218 K N 0.083 120.562 120.400 0.132 0.000 2.468 218 K HA 0.325 4.645 4.320 -0.000 0.000 0.252 218 K C -1.556 175.146 176.600 0.169 0.000 0.932 218 K CA -0.871 55.506 56.287 0.149 0.000 0.794 218 K CB 2.428 35.019 32.500 0.152 0.000 1.241 218 K HN -0.142 nan 8.250 nan 0.000 0.428 219 D N 0.601 121.069 120.400 0.113 0.000 2.345 219 D HA 0.259 4.898 4.640 -0.000 0.000 0.247 219 D C 0.684 177.069 176.300 0.141 0.000 1.108 219 D CA 0.789 54.865 54.000 0.127 0.000 0.894 219 D CB 0.699 41.550 40.800 0.084 0.000 1.203 219 D HN 0.661 nan 8.370 nan 0.000 0.430 220 G N 3.726 112.631 108.800 0.176 0.000 2.356 220 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.296 220 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.296 220 G C 0.595 175.568 174.900 0.122 0.000 1.022 220 G CA 0.605 45.798 45.100 0.154 0.000 0.961 220 G HN 0.432 nan 8.290 nan 0.000 0.510 221 M N -2.236 117.451 119.600 0.145 0.000 2.180 221 M HA 0.257 4.736 4.480 -0.000 0.000 0.289 221 M C -0.019 176.225 176.300 -0.095 0.000 1.089 221 M CA 0.293 55.587 55.300 -0.009 0.000 1.120 221 M CB 0.438 32.966 32.600 -0.119 0.000 1.864 221 M HN 0.197 nan 8.290 nan 0.000 0.636 222 Y N 2.192 122.554 120.300 0.104 0.000 2.434 222 Y HA 0.401 4.951 4.550 -0.000 0.000 0.341 222 Y C -2.114 174.006 175.900 0.366 0.000 0.965 222 Y CA -2.567 55.652 58.100 0.197 0.000 1.205 222 Y CB 0.128 38.582 38.460 -0.011 0.000 1.121 222 Y HN -0.010 nan 8.280 nan 0.000 0.507 223 P HA -0.070 nan 4.420 nan 0.000 0.267 223 P C 0.922 178.319 177.300 0.162 0.000 1.205 223 P CA 0.129 63.322 63.100 0.154 0.000 0.765 223 P CB 0.922 32.603 31.700 -0.030 0.000 0.828 224 V N 1.990 121.879 119.914 -0.041 0.000 2.970 224 V HA -0.171 3.949 4.120 -0.000 0.000 0.260 224 V C 1.377 177.354 176.094 -0.195 0.000 1.100 224 V CA 1.688 63.883 62.300 -0.175 0.000 1.122 224 V CB -1.476 30.096 31.823 -0.417 0.000 0.721 224 V HN 0.593 nan 8.190 nan 0.000 0.483 225 E N 0.217 120.321 120.200 -0.161 0.000 2.502 225 E HA 0.113 4.463 4.350 -0.000 0.000 0.194 225 E C 1.642 178.183 176.600 -0.098 0.000 1.062 225 E CA 0.807 57.149 56.400 -0.097 0.000 0.867 225 E CB -0.036 29.656 29.700 -0.014 0.000 0.888 225 E HN 0.670 nan 8.360 nan 0.000 0.510 226 I N -1.167 119.235 120.570 -0.280 0.000 3.673 226 I HA 0.161 4.331 4.170 -0.000 0.000 0.281 226 I C 0.193 175.769 176.117 -0.901 0.000 1.182 226 I CA -0.331 60.632 61.300 -0.562 0.000 1.391 226 I CB 0.295 37.794 38.000 -0.835 0.000 1.383 226 I HN 0.040 nan 8.210 nan 0.000 0.456 227 W N 3.002 124.095 121.300 -0.345 0.000 2.335 227 W HA 0.419 5.079 4.660 -0.000 0.000 0.307 227 W C -0.118 176.192 176.519 -0.348 0.000 1.117 227 W CA -0.341 56.825 57.345 -0.298 0.000 1.228 227 W CB 0.496 29.955 29.460 -0.002 0.000 1.240 227 W HN -0.002 nan 8.180 nan 0.000 0.468 228 H N 1.941 121.226 119.070 0.358 0.000 2.731 228 H HA 0.361 4.917 4.556 -0.000 0.000 0.368 228 H C -2.396 172.961 175.328 0.049 0.000 1.168 228 H CA -2.674 53.537 56.048 0.271 0.000 1.181 228 H CB 1.242 31.089 29.762 0.142 0.000 1.743 228 H HN -0.041 nan 8.280 nan 0.000 0.547 229 P HA -0.071 nan 4.420 nan 0.000 0.263 229 P C -0.023 177.104 177.300 -0.289 0.000 1.195 229 P CA 0.245 63.057 63.100 -0.480 0.000 0.762 229 P CB 0.442 31.391 31.700 -1.251 0.000 0.799 230 D N 5.547 125.819 120.400 -0.213 0.000 2.352 230 D HA 0.070 4.710 4.640 -0.000 0.000 0.245 230 D C -1.290 175.016 176.300 0.009 0.000 1.224 230 D CA -2.295 51.670 54.000 -0.058 0.000 0.879 230 D CB 0.598 41.371 40.800 -0.045 0.000 1.057 230 D HN 0.220 nan 8.370 nan 0.000 0.491 231 P HA -0.051 nan 4.420 nan 0.000 0.226 231 P C 0.800 178.143 177.300 0.071 0.000 1.153 231 P CA 0.372 63.558 63.100 0.144 0.000 0.777 231 P CB 0.321 32.100 31.700 0.131 0.000 0.794 232 A N -0.614 122.230 122.820 0.040 0.000 2.119 232 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 232 A C 1.566 179.156 177.584 0.009 0.000 1.152 232 A CA 0.916 52.966 52.037 0.021 0.000 0.708 232 A CB -0.360 18.649 19.000 0.015 0.000 0.805 232 A HN 0.195 nan 8.150 nan 0.000 0.460 233 K N -2.174 118.230 120.400 0.008 0.000 2.041 233 K HA 0.318 4.638 4.320 -0.000 0.000 0.277 233 K C -0.456 176.145 176.600 0.002 0.000 0.965 233 K CA -0.742 55.538 56.287 -0.012 0.000 1.138 233 K CB 0.249 32.725 32.500 -0.039 0.000 3.194 233 K HN 0.046 nan 8.250 nan 0.000 1.085 234 N N 1.807 120.494 118.700 -0.023 0.000 2.727 234 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 234 N C 0.125 175.631 175.510 -0.008 0.000 1.048 234 N CA 0.721 53.768 53.050 -0.005 0.000 0.714 234 N CB -0.673 37.875 38.487 0.101 0.000 0.959 234 N HN 0.463 nan 8.380 nan 0.000 0.544 235 E N 0.268 120.454 120.200 -0.024 0.000 2.268 235 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 235 E C 0.960 177.546 176.600 -0.023 0.000 0.995 235 E CA 0.881 57.267 56.400 -0.024 0.000 0.836 235 E CB 0.060 29.747 29.700 -0.022 0.000 0.763 235 E HN 0.333 nan 8.360 nan 0.000 0.491 236 N N -0.716 117.969 118.700 -0.026 0.000 2.338 236 N HA 0.132 4.872 4.740 -0.000 0.000 0.251 236 N C -1.464 174.041 175.510 -0.009 0.000 1.199 236 N CA 0.054 53.096 53.050 -0.014 0.000 0.879 236 N CB 0.864 39.341 38.487 -0.017 0.000 1.159 236 N HN -0.143 nan 8.380 nan 0.000 0.514 237 T N 0.063 114.609 114.554 -0.013 0.000 2.933 237 T HA 0.479 4.829 4.350 -0.000 0.000 0.305 237 T C -1.026 173.659 174.700 -0.026 0.000 1.092 237 T CA -0.703 61.401 62.100 0.006 0.000 1.008 237 T CB 1.781 70.651 68.868 0.004 0.000 1.102 237 T HN -0.140 nan 8.240 nan 0.000 0.469 238 R N 2.442 122.925 120.500 -0.029 0.000 2.393 238 R HA 0.505 4.845 4.340 -0.000 0.000 0.315 238 R C -1.250 174.888 176.300 -0.270 0.000 0.952 238 R CA -0.773 55.188 56.100 -0.233 0.000 0.842 238 R CB 0.866 31.115 30.300 -0.085 0.000 1.163 238 R HN 0.808 nan 8.270 nan 0.000 0.450 239 Y N 0.010 119.975 120.300 -0.558 0.000 2.499 239 Y HA 0.791 5.341 4.550 -0.000 0.000 0.347 239 Y C -1.141 174.242 175.900 -0.862 0.000 0.987 239 Y CA -1.827 55.983 58.100 -0.483 0.000 1.044 239 Y CB 1.384 39.723 38.460 -0.202 0.000 1.245 239 Y HN 0.293 nan 8.280 nan 0.000 0.461 240 F N 1.728 121.488 119.950 -0.316 0.000 2.579 240 F HA 0.786 5.313 4.527 -0.000 0.000 0.325 240 F C 0.233 175.957 175.800 -0.127 0.000 1.162 240 F CA -1.097 56.714 58.000 -0.314 0.000 0.946 240 F CB 2.276 40.915 39.000 -0.602 0.000 1.211 240 F HN 0.943 nan 8.300 nan 0.000 0.447 241 G N 2.030 110.927 108.800 0.162 0.000 2.619 241 G HA2 0.658 4.618 3.960 -0.000 0.000 0.296 241 G HA3 0.658 4.618 3.960 -0.000 0.000 0.296 241 G C -1.836 173.138 174.900 0.122 0.000 1.334 241 G CA -1.052 44.111 45.100 0.105 0.000 0.934 241 G HN 0.727 nan 8.290 nan 0.000 0.476 242 N N -1.319 117.439 118.700 0.095 0.000 2.405 242 N HA 0.576 5.316 4.740 -0.000 0.000 0.274 242 N C -1.754 173.909 175.510 0.255 0.000 1.170 242 N CA -0.944 52.211 53.050 0.175 0.000 0.848 242 N CB 2.184 40.765 38.487 0.158 0.000 1.629 242 N HN 0.628 nan 8.380 nan 0.000 0.481 243 Y N -0.046 120.361 120.300 0.179 0.000 2.477 243 Y HA 0.723 5.273 4.550 -0.000 0.000 0.347 243 Y C -1.564 174.428 175.900 0.153 0.000 0.981 243 Y CA -0.439 57.800 58.100 0.233 0.000 1.033 243 Y CB 2.455 41.084 38.460 0.282 0.000 1.245 243 Y HN 0.689 nan 8.280 nan 0.000 0.455 244 T N 5.169 119.326 114.554 -0.662 0.000 2.949 244 T HA 0.524 4.874 4.350 -0.000 0.000 0.300 244 T C 0.102 174.303 174.700 -0.832 0.000 0.988 244 T CA -0.294 61.480 62.100 -0.542 0.000 0.993 244 T CB 1.054 69.811 68.868 -0.185 0.000 0.984 244 T HN 0.997 nan 8.240 nan 0.000 0.442 245 G N 1.162 109.526 108.800 -0.726 0.000 2.582 245 G HA2 0.787 4.746 3.960 -0.000 0.000 0.232 245 G HA3 0.787 4.746 3.960 -0.000 0.000 0.232 245 G C 0.440 175.319 174.900 -0.036 0.000 1.458 245 G CA 0.038 44.957 45.100 -0.301 0.000 1.062 245 G HN 1.258 nan 8.290 nan 0.000 0.566 246 G N -2.902 105.969 108.800 0.119 0.000 2.661 246 G HA2 0.237 4.197 3.960 -0.000 0.000 0.685 246 G HA3 0.237 4.197 3.960 -0.000 0.000 0.685 246 G C 0.673 175.745 174.900 0.286 0.000 1.298 246 G CA 0.701 45.893 45.100 0.152 0.000 0.855 246 G HN 1.644 nan 8.290 nan 0.000 0.560 247 T N -4.572 110.135 114.554 0.256 0.000 3.042 247 T HA 0.274 4.624 4.350 -0.000 0.000 0.245 247 T C 1.887 176.796 174.700 0.347 0.000 1.029 247 T CA 2.070 64.374 62.100 0.340 0.000 1.120 247 T CB 0.074 69.025 68.868 0.138 0.000 0.917 247 T HN 1.914 nan 8.240 nan 0.000 0.467 248 T N 0.241 114.917 114.554 0.203 0.000 3.200 248 T HA 0.269 4.619 4.350 -0.000 0.000 0.284 248 T C 0.216 174.981 174.700 0.109 0.000 1.009 248 T CA -0.418 61.776 62.100 0.156 0.000 0.907 248 T CB -0.399 68.531 68.868 0.103 0.000 1.120 248 T HN 0.240 nan 8.240 nan 0.000 0.534 249 T N 5.060 119.674 114.554 0.100 0.000 2.905 249 T HA 0.199 4.549 4.350 -0.000 0.000 0.299 249 T C -2.547 172.180 174.700 0.044 0.000 1.024 249 T CA -0.441 61.692 62.100 0.054 0.000 1.151 249 T CB 0.255 69.138 68.868 0.026 0.000 0.987 249 T HN 0.185 nan 8.240 nan 0.000 0.535 250 P HA 0.226 nan 4.420 nan 0.000 0.267 250 P C -2.407 174.910 177.300 0.029 0.000 1.205 250 P CA -1.192 61.928 63.100 0.034 0.000 0.765 250 P CB -0.166 31.552 31.700 0.029 0.000 0.828 251 P HA 0.158 nan 4.420 nan 0.000 0.276 251 P C -0.825 176.498 177.300 0.039 0.000 1.230 251 P CA 0.161 63.284 63.100 0.038 0.000 0.776 251 P CB 0.638 32.362 31.700 0.040 0.000 0.888 252 V N 4.504 124.442 119.914 0.040 0.000 2.735 252 V HA 0.626 4.746 4.120 -0.000 0.000 0.310 252 V C -0.471 175.626 176.094 0.005 0.000 1.061 252 V CA -0.555 61.759 62.300 0.023 0.000 0.913 252 V CB 1.922 33.752 31.823 0.012 0.000 1.005 252 V HN 0.368 nan 8.190 nan 0.000 0.428 253 L N 3.619 124.849 121.223 0.011 0.000 2.549 253 L HA 0.656 4.996 4.340 -0.000 0.000 0.259 253 L C -1.104 175.802 176.870 0.060 0.000 0.934 253 L CA -0.068 54.771 54.840 -0.002 0.000 0.865 253 L CB 2.510 44.577 42.059 0.013 0.000 1.352 253 L HN 0.693 nan 8.230 nan 0.000 0.410 254 Q N 3.034 122.845 119.800 0.018 0.000 2.345 254 Q HA 0.833 5.173 4.340 -0.000 0.000 0.268 254 Q C -1.607 174.441 176.000 0.079 0.000 1.054 254 Q CA -0.157 55.624 55.803 -0.037 0.000 0.835 254 Q CB 2.267 30.949 28.738 -0.094 0.000 1.339 254 Q HN 0.430 nan 8.270 nan 0.000 0.447 255 F N -1.962 117.931 119.950 -0.095 0.000 2.604 255 F HA 0.850 5.377 4.527 -0.000 0.000 0.316 255 F C -0.756 174.991 175.800 -0.089 0.000 1.136 255 F CA -0.754 57.185 58.000 -0.103 0.000 0.989 255 F CB 1.711 40.649 39.000 -0.103 0.000 1.258 255 F HN 0.388 nan 8.300 nan 0.000 0.451 256 T N 1.483 116.045 114.554 0.014 0.000 2.957 256 T HA 0.277 4.627 4.350 -0.000 0.000 0.336 256 T C -0.744 173.944 174.700 -0.019 0.000 1.462 256 T CA -0.639 61.436 62.100 -0.042 0.000 1.073 256 T CB 1.211 70.018 68.868 -0.101 0.000 1.319 256 T HN 0.926 nan 8.240 nan 0.000 0.485 257 N N 1.492 120.178 118.700 -0.022 0.000 2.276 257 N HA 0.070 4.810 4.740 -0.000 0.000 0.212 257 N C 1.050 176.548 175.510 -0.020 0.000 1.127 257 N CA 0.486 53.524 53.050 -0.020 0.000 0.834 257 N CB 0.036 38.506 38.487 -0.028 0.000 1.014 257 N HN 0.661 nan 8.380 nan 0.000 0.491 258 T N -3.463 111.073 114.554 -0.031 0.000 3.023 258 T HA 0.241 4.591 4.350 -0.000 0.000 0.253 258 T C 0.252 174.933 174.700 -0.032 0.000 1.038 258 T CA -0.457 61.625 62.100 -0.029 0.000 0.962 258 T CB -0.009 68.837 68.868 -0.036 0.000 1.018 258 T HN 0.073 nan 8.240 nan 0.000 0.521 259 L N 2.745 123.943 121.223 -0.041 0.000 2.264 259 L HA 0.600 4.940 4.340 -0.000 0.000 0.289 259 L C -0.780 176.060 176.870 -0.051 0.000 1.044 259 L CA 0.110 54.920 54.840 -0.049 0.000 0.807 259 L CB 1.376 43.395 42.059 -0.066 0.000 1.192 259 L HN 0.036 nan 8.230 nan 0.000 0.425 260 T N 3.178 117.709 114.554 -0.039 0.000 2.797 260 T HA 0.427 4.777 4.350 -0.000 0.000 0.279 260 T C -0.282 174.395 174.700 -0.038 0.000 0.991 260 T CA -0.365 61.716 62.100 -0.032 0.000 0.979 260 T CB 1.046 69.909 68.868 -0.008 0.000 0.943 260 T HN 0.609 nan 8.240 nan 0.000 0.444 261 T N 3.263 117.787 114.554 -0.049 0.000 2.733 261 T HA 0.376 4.726 4.350 -0.000 0.000 0.294 261 T C 0.389 175.102 174.700 0.021 0.000 0.956 261 T CA -0.505 61.561 62.100 -0.057 0.000 0.987 261 T CB 0.631 69.422 68.868 -0.130 0.000 0.920 261 T HN 0.328 nan 8.240 nan 0.000 0.470 262 V N 5.482 125.424 119.914 0.047 0.000 2.555 262 V HA 0.163 4.283 4.120 -0.000 0.000 0.286 262 V C 1.103 177.288 176.094 0.151 0.000 1.044 262 V CA -0.009 62.341 62.300 0.084 0.000 1.026 262 V CB 0.798 32.664 31.823 0.071 0.000 0.981 262 V HN 0.855 nan 8.190 nan 0.000 0.480 263 L N 4.730 126.039 121.223 0.145 0.000 2.693 263 L HA 0.310 4.650 4.340 -0.000 0.000 0.235 263 L C 0.373 177.311 176.870 0.112 0.000 1.127 263 L CA 0.075 55.019 54.840 0.173 0.000 0.914 263 L CB 0.061 42.223 42.059 0.171 0.000 1.193 263 L HN 0.464 nan 8.230 nan 0.000 0.502 264 L N 1.129 122.405 121.223 0.088 0.000 2.426 264 L HA 0.098 4.438 4.340 -0.000 0.000 0.271 264 L C 0.261 177.160 176.870 0.048 0.000 1.169 264 L CA -0.518 54.358 54.840 0.061 0.000 0.836 264 L CB 0.356 42.447 42.059 0.054 0.000 1.112 264 L HN 0.151 nan 8.230 nan 0.000 0.465 265 D N 1.369 121.786 120.400 0.029 0.000 2.440 265 D HA -0.024 4.616 4.640 -0.000 0.000 0.269 265 D C 1.029 177.338 176.300 0.014 0.000 1.249 265 D CA -0.530 53.477 54.000 0.012 0.000 1.055 265 D CB 0.281 41.079 40.800 -0.002 0.000 1.104 265 D HN 0.605 nan 8.370 nan 0.000 0.561 266 E N -0.180 120.024 120.200 0.005 0.000 2.267 266 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 266 E C 0.170 176.777 176.600 0.011 0.000 0.998 266 E CA 1.007 57.412 56.400 0.008 0.000 0.830 266 E CB -0.543 29.158 29.700 0.001 0.000 0.751 266 E HN 0.395 nan 8.360 nan 0.000 0.491 267 N N 0.546 119.254 118.700 0.012 0.000 2.251 267 N HA 0.116 4.856 4.740 -0.000 0.000 0.217 267 N C 0.670 176.193 175.510 0.021 0.000 1.124 267 N CA 0.731 53.791 53.050 0.015 0.000 0.843 267 N CB 0.939 39.434 38.487 0.013 0.000 1.024 267 N HN 0.417 nan 8.380 nan 0.000 0.501 268 G N 0.230 109.045 108.800 0.024 0.000 2.160 268 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 268 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 268 G C -0.200 174.721 174.900 0.035 0.000 1.008 268 G CA 0.293 45.411 45.100 0.030 0.000 0.724 268 G HN 0.194 nan 8.290 nan 0.000 0.514 269 V N 0.140 120.073 119.914 0.032 0.000 2.448 269 V HA 0.819 4.939 4.120 -0.000 0.000 0.295 269 V C 1.018 177.135 176.094 0.039 0.000 1.025 269 V CA -0.110 62.212 62.300 0.036 0.000 0.859 269 V CB 1.532 33.373 31.823 0.030 0.000 0.988 269 V HN 0.653 nan 8.190 nan 0.000 0.431 270 G N 4.540 113.370 108.800 0.050 0.000 2.557 270 G HA2 0.634 4.594 3.960 -0.000 0.000 0.302 270 G HA3 0.634 4.594 3.960 -0.000 0.000 0.302 270 G C -2.914 172.018 174.900 0.055 0.000 1.311 270 G CA -1.750 43.385 45.100 0.058 0.000 1.030 270 G HN 0.547 nan 8.290 nan 0.000 0.509 271 P HA 0.210 nan 4.420 nan 0.000 0.268 271 P C -0.581 176.760 177.300 0.069 0.000 1.204 271 P CA 0.149 63.282 63.100 0.055 0.000 0.768 271 P CB 0.648 32.386 31.700 0.064 0.000 0.842 272 L N 3.369 124.628 121.223 0.060 0.000 2.307 272 L HA 0.339 4.679 4.340 -0.000 0.000 0.284 272 L C -0.040 176.881 176.870 0.084 0.000 1.023 272 L CA -0.750 54.134 54.840 0.073 0.000 0.810 272 L CB 1.304 43.393 42.059 0.050 0.000 1.231 272 L HN 0.350 nan 8.230 nan 0.000 0.423 273 C N 3.510 122.883 119.300 0.122 0.000 2.311 273 C HA 0.058 4.518 4.460 -0.000 0.000 0.357 273 C C 1.831 176.883 174.990 0.103 0.000 1.086 273 C CA -0.705 58.390 59.018 0.127 0.000 1.486 273 C CB -1.118 26.724 27.740 0.171 0.000 1.974 273 C HN 0.872 nan 8.230 nan 0.000 0.508 274 K N 1.980 122.425 120.400 0.074 0.000 2.148 274 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 274 K C 1.381 178.014 176.600 0.055 0.000 1.050 274 K CA 1.683 58.002 56.287 0.052 0.000 0.942 274 K CB 0.047 32.566 32.500 0.032 0.000 0.724 274 K HN 0.610 nan 8.250 nan 0.000 0.446 275 G N 0.770 109.614 108.800 0.073 0.000 3.774 275 G HA2 0.087 4.047 3.960 -0.000 0.000 0.287 275 G HA3 0.087 4.047 3.960 -0.000 0.000 0.287 275 G C -0.648 174.292 174.900 0.065 0.000 1.030 275 G CA -0.424 44.715 45.100 0.065 0.000 0.824 275 G HN 0.334 nan 8.290 nan 0.000 0.518 276 E N -1.198 119.057 120.200 0.091 0.000 2.883 276 E HA -0.170 4.180 4.350 -0.000 0.000 0.271 276 E C 0.763 177.378 176.600 0.024 0.000 1.049 276 E CA 0.561 57.027 56.400 0.110 0.000 0.817 276 E CB -1.371 28.400 29.700 0.118 0.000 1.407 276 E HN 0.536 nan 8.360 nan 0.000 0.434 277 G N 0.907 109.709 108.800 0.003 0.000 2.557 277 G HA2 0.535 4.495 3.960 -0.000 0.000 0.310 277 G HA3 0.535 4.495 3.960 -0.000 0.000 0.310 277 G C -0.858 173.963 174.900 -0.132 0.000 1.328 277 G CA -0.706 44.321 45.100 -0.121 0.000 0.945 277 G HN 0.015 nan 8.290 nan 0.000 0.494 278 L N 2.632 123.722 121.223 -0.222 0.000 2.275 278 L HA 0.615 4.955 4.340 -0.000 0.000 0.288 278 L C -1.200 175.502 176.870 -0.281 0.000 1.046 278 L CA -1.050 53.696 54.840 -0.157 0.000 0.805 278 L CB 0.449 42.403 42.059 -0.174 0.000 1.193 278 L HN 0.477 nan 8.230 nan 0.000 0.426 279 Y N 5.626 125.854 120.300 -0.120 0.000 2.328 279 Y HA 0.558 5.108 4.550 -0.000 0.000 0.337 279 Y C -0.342 175.454 175.900 -0.174 0.000 1.008 279 Y CA -0.487 57.528 58.100 -0.143 0.000 1.129 279 Y CB 1.232 39.617 38.460 -0.125 0.000 1.185 279 Y HN 0.387 nan 8.280 nan 0.000 0.476 280 L N 3.394 124.532 121.223 -0.142 0.000 2.341 280 L HA 0.662 5.002 4.340 -0.000 0.000 0.278 280 L C -0.516 176.272 176.870 -0.137 0.000 1.005 280 L CA -0.511 54.126 54.840 -0.338 0.000 0.818 280 L CB 1.771 43.323 42.059 -0.845 0.000 1.259 280 L HN 0.560 nan 8.230 nan 0.000 0.418 281 S N 1.685 117.424 115.700 0.065 0.000 2.548 281 S HA 0.822 5.292 4.470 -0.000 0.000 0.286 281 S C -0.769 174.153 174.600 0.536 0.000 1.098 281 S CA -0.711 57.631 58.200 0.238 0.000 0.930 281 S CB 2.269 65.519 63.200 0.083 0.000 1.070 281 S HN 0.862 nan 8.310 nan 0.000 0.480 282 C N -0.116 119.549 119.300 0.610 0.000 3.253 282 C HA 0.886 5.346 4.460 -0.000 0.000 0.342 282 C C -1.474 173.667 174.990 0.252 0.000 1.306 282 C CA -0.742 58.591 59.018 0.525 0.000 1.207 282 C CB 0.536 28.593 27.740 0.529 0.000 1.479 282 C HN 0.954 nan 8.230 nan 0.000 0.469 283 V N 1.364 121.277 119.914 -0.002 0.000 2.752 283 V HA 0.678 4.798 4.120 -0.000 0.000 0.302 283 V C -1.961 174.046 176.094 -0.145 0.000 1.133 283 V CA 0.091 62.285 62.300 -0.177 0.000 0.919 283 V CB 1.963 33.486 31.823 -0.499 0.000 1.026 283 V HN 1.031 nan 8.190 nan 0.000 0.429 284 D N 7.346 127.679 120.400 -0.111 0.000 2.363 284 D HA 0.399 5.039 4.640 -0.000 0.000 0.258 284 D C -0.420 175.753 176.300 -0.213 0.000 1.259 284 D CA 0.025 53.947 54.000 -0.130 0.000 0.921 284 D CB 1.642 42.500 40.800 0.096 0.000 1.201 284 D HN 0.490 nan 8.370 nan 0.000 0.524 285 I N 2.005 122.372 120.570 -0.339 0.000 2.342 285 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 285 I C 1.577 177.556 176.117 -0.229 0.000 1.010 285 I CA -0.341 60.818 61.300 -0.235 0.000 1.308 285 I CB 1.320 39.182 38.000 -0.230 0.000 1.400 285 I HN 0.106 nan 8.210 nan 0.000 0.488 286 M N 4.059 123.596 119.600 -0.104 0.000 2.465 286 M HA 0.311 4.791 4.480 -0.000 0.000 0.249 286 M C 0.895 177.157 176.300 -0.064 0.000 1.130 286 M CA 0.203 55.477 55.300 -0.044 0.000 1.067 286 M CB -0.411 32.170 32.600 -0.032 0.000 1.394 286 M HN 0.897 nan 8.290 nan 0.000 0.483 287 G N -0.738 107.995 108.800 -0.112 0.000 2.250 287 G HA2 0.013 3.973 3.960 -0.000 0.000 0.252 287 G HA3 0.013 3.973 3.960 -0.000 0.000 0.252 287 G C -1.976 172.783 174.900 -0.234 0.000 1.325 287 G CA -0.936 43.983 45.100 -0.301 0.000 1.091 287 G HN 0.234 nan 8.290 nan 0.000 0.476 288 W N 0.604 121.980 121.300 0.127 0.000 2.962 288 W HA 0.690 5.350 4.660 -0.000 0.000 0.341 288 W C 0.326 176.907 176.519 0.103 0.000 1.155 288 W CA -0.727 56.681 57.345 0.104 0.000 1.165 288 W CB 1.893 31.329 29.460 -0.040 0.000 1.435 288 W HN 0.949 nan 8.180 nan 0.000 0.546 289 R N 0.429 121.176 120.500 0.411 0.000 2.664 289 R HA 0.784 5.124 4.340 -0.000 0.000 0.286 289 R C -1.086 175.225 176.300 0.019 0.000 0.967 289 R CA -0.759 55.464 56.100 0.204 0.000 0.933 289 R CB 2.122 32.535 30.300 0.187 0.000 1.146 289 R HN 0.241 nan 8.270 nan 0.000 0.468 290 V N 0.141 119.984 119.914 -0.119 0.000 2.709 290 V HA 0.510 4.630 4.120 -0.000 0.000 0.308 290 V C 0.153 176.185 176.094 -0.104 0.000 1.062 290 V CA -0.303 61.872 62.300 -0.209 0.000 0.901 290 V CB 1.873 33.361 31.823 -0.559 0.000 1.003 290 V HN 1.088 nan 8.190 nan 0.000 0.425 291 T N 3.108 117.644 114.554 -0.031 0.000 2.726 291 T HA 0.333 4.683 4.350 -0.000 0.000 0.294 291 T C 0.860 175.499 174.700 -0.102 0.000 1.013 291 T CA -0.012 62.063 62.100 -0.041 0.000 0.996 291 T CB 0.498 69.402 68.868 0.061 0.000 1.016 291 T HN 0.832 nan 8.240 nan 0.000 0.529 292 R N 0.495 120.895 120.500 -0.167 0.000 2.310 292 R HA 0.168 4.508 4.340 -0.000 0.000 0.202 292 R C 0.016 176.217 176.300 -0.165 0.000 0.933 292 R CA 0.017 55.985 56.100 -0.221 0.000 1.054 292 R CB -0.033 30.026 30.300 -0.400 0.000 0.985 292 R HN 0.528 nan 8.270 nan 0.000 0.489 293 N N 0.712 119.353 118.700 -0.099 0.000 2.518 293 N HA 0.076 4.816 4.740 -0.000 0.000 0.254 293 N C -0.886 174.615 175.510 -0.016 0.000 0.979 293 N CA -0.458 52.506 53.050 -0.143 0.000 0.930 293 N CB 1.143 39.600 38.487 -0.049 0.000 1.152 293 N HN 0.033 nan 8.380 nan 0.000 0.505 294 Y N 0.141 120.429 120.300 -0.019 0.000 4.079 294 Y HA -0.279 4.271 4.550 -0.000 0.000 0.223 294 Y C 0.009 175.898 175.900 -0.017 0.000 1.155 294 Y CA 0.311 58.398 58.100 -0.021 0.000 1.805 294 Y CB -2.350 36.098 38.460 -0.020 0.000 1.571 294 Y HN 0.596 nan 8.280 nan 0.000 0.654 295 D N -2.225 118.228 120.400 0.088 0.000 2.737 295 D HA -0.158 4.482 4.640 -0.000 0.000 0.233 295 D C -0.137 176.246 176.300 0.140 0.000 1.155 295 D CA 1.076 55.120 54.000 0.073 0.000 0.667 295 D CB -1.055 39.800 40.800 0.091 0.000 1.060 295 D HN 0.279 nan 8.370 nan 0.000 0.427 296 V N 1.039 121.019 119.914 0.110 0.000 2.529 296 V HA -0.004 4.116 4.120 -0.000 0.000 0.292 296 V C 0.888 177.025 176.094 0.073 0.000 1.028 296 V CA 0.320 62.668 62.300 0.081 0.000 1.074 296 V CB 0.620 32.484 31.823 0.068 0.000 0.958 296 V HN 0.208 nan 8.190 nan 0.000 0.481 297 H N 3.655 122.576 119.070 -0.249 0.000 2.472 297 H HA 0.570 5.126 4.556 -0.000 0.000 0.335 297 H C -0.096 175.069 175.328 -0.270 0.000 1.136 297 H CA -0.374 55.519 56.048 -0.258 0.000 1.264 297 H CB 0.711 30.087 29.762 -0.644 0.000 1.486 297 H HN 0.650 nan 8.280 nan 0.000 0.517 298 H N 2.155 121.349 119.070 0.206 0.000 2.744 298 H HA 0.024 4.580 4.556 -0.000 0.000 0.339 298 H C -0.635 175.038 175.328 0.575 0.000 1.004 298 H CA -0.755 55.505 56.048 0.353 0.000 1.257 298 H CB 0.825 30.787 29.762 0.334 0.000 1.552 298 H HN 0.618 nan 8.280 nan 0.000 0.522 299 W N 2.434 124.119 121.300 0.643 0.000 2.170 299 W HA 0.129 4.789 4.660 -0.000 0.000 0.342 299 W C 0.894 177.617 176.519 0.340 0.000 1.294 299 W CA 0.025 57.625 57.345 0.426 0.000 1.246 299 W CB 0.475 30.092 29.460 0.262 0.000 1.156 299 W HN 0.336 nan 8.180 nan 0.000 0.572 300 R N 2.003 122.715 120.500 0.354 0.000 2.534 300 R HA 0.690 5.030 4.340 -0.000 0.000 0.301 300 R C -0.501 175.702 176.300 -0.162 0.000 0.961 300 R CA -0.698 55.316 56.100 -0.143 0.000 0.871 300 R CB 1.142 31.234 30.300 -0.347 0.000 1.170 300 R HN 0.552 nan 8.270 nan 0.000 0.446 301 G N 3.189 111.822 108.800 -0.277 0.000 2.533 301 G HA2 0.666 4.626 3.960 -0.000 0.000 0.304 301 G HA3 0.666 4.626 3.960 -0.000 0.000 0.304 301 G C -1.498 173.261 174.900 -0.235 0.000 1.263 301 G CA -0.657 44.326 45.100 -0.194 0.000 0.964 301 G HN 0.443 nan 8.290 nan 0.000 0.479 302 L N 1.418 122.553 121.223 -0.146 0.000 2.354 302 L HA 0.535 4.875 4.340 -0.000 0.000 0.264 302 L C -2.066 174.763 176.870 -0.068 0.000 1.008 302 L CA -2.182 52.577 54.840 -0.135 0.000 0.819 302 L CB 3.179 45.168 42.059 -0.117 0.000 1.339 302 L HN 0.346 nan 8.230 nan 0.000 0.420 303 P HA 0.138 nan 4.420 nan 0.000 0.274 303 P C -1.357 175.969 177.300 0.043 0.000 1.231 303 P CA -0.438 62.679 63.100 0.029 0.000 0.790 303 P CB 1.181 32.898 31.700 0.028 0.000 0.951 304 R N 2.287 122.858 120.500 0.118 0.000 2.494 304 R HA 0.351 4.691 4.340 -0.000 0.000 0.305 304 R C -1.270 175.113 176.300 0.140 0.000 0.959 304 R CA -0.817 55.305 56.100 0.037 0.000 0.864 304 R CB 0.833 31.102 30.300 -0.052 0.000 1.159 304 R HN 0.476 nan 8.270 nan 0.000 0.446 305 Y N 4.536 124.778 120.300 -0.098 0.000 2.334 305 Y HA 0.478 5.028 4.550 -0.000 0.000 0.328 305 Y C -1.620 174.188 175.900 -0.152 0.000 1.130 305 Y CA -0.458 57.655 58.100 0.020 0.000 1.163 305 Y CB 0.878 39.331 38.460 -0.012 0.000 1.207 305 Y HN 0.507 nan 8.280 nan 0.000 0.471 306 F N 4.617 124.106 119.950 -0.768 0.000 2.547 306 F HA 0.439 4.966 4.527 -0.000 0.000 0.316 306 F C -0.664 174.647 175.800 -0.815 0.000 1.121 306 F CA -0.988 56.655 58.000 -0.595 0.000 0.911 306 F CB 2.097 40.922 39.000 -0.291 0.000 1.179 306 F HN 0.367 nan 8.300 nan 0.000 0.443 307 K N 4.612 124.829 120.400 -0.305 0.000 2.664 307 K HA 0.619 4.939 4.320 -0.000 0.000 0.234 307 K C -1.708 174.867 176.600 -0.042 0.000 0.980 307 K CA -0.392 55.794 56.287 -0.169 0.000 0.996 307 K CB 0.665 33.159 32.500 -0.011 0.000 1.190 307 K HN 0.556 nan 8.250 nan 0.000 0.479 308 I N 2.367 122.915 120.570 -0.037 0.000 2.385 308 I HA 0.234 4.404 4.170 -0.000 0.000 0.294 308 I C 0.141 176.241 176.117 -0.028 0.000 0.988 308 I CA -0.275 61.019 61.300 -0.011 0.000 1.265 308 I CB 2.005 39.994 38.000 -0.019 0.000 1.388 308 I HN 0.398 nan 8.210 nan 0.000 0.480 309 T N 7.212 121.766 114.554 0.001 0.000 2.767 309 T HA 0.725 5.075 4.350 -0.000 0.000 0.284 309 T C -0.344 174.366 174.700 0.018 0.000 0.973 309 T CA -0.377 61.726 62.100 0.004 0.000 0.996 309 T CB 0.426 69.310 68.868 0.027 0.000 0.927 309 T HN 0.201 nan 8.240 nan 0.000 0.456 310 L N 3.680 124.907 121.223 0.006 0.000 2.354 310 L HA 0.769 5.109 4.340 -0.000 0.000 0.264 310 L C 0.134 177.156 176.870 0.253 0.000 1.008 310 L CA -1.056 53.836 54.840 0.086 0.000 0.819 310 L CB 1.854 43.880 42.059 -0.055 0.000 1.339 310 L HN 0.599 nan 8.230 nan 0.000 0.420 311 R N 0.018 120.722 120.500 0.339 0.000 2.808 311 R HA 0.667 5.007 4.340 -0.000 0.000 0.272 311 R C -1.394 174.995 176.300 0.147 0.000 0.995 311 R CA -1.097 55.168 56.100 0.275 0.000 0.917 311 R CB 1.700 32.069 30.300 0.115 0.000 1.217 311 R HN 0.369 nan 8.270 nan 0.000 0.471 312 K N 1.434 121.722 120.400 -0.187 0.000 2.218 312 K HA 0.264 4.584 4.320 -0.000 0.000 0.276 312 K C -0.401 175.987 176.600 -0.354 0.000 1.022 312 K CA -0.626 55.355 56.287 -0.510 0.000 0.946 312 K CB 1.064 33.100 32.500 -0.773 0.000 1.000 312 K HN 0.375 nan 8.250 nan 0.000 0.468 313 R N 2.041 122.338 120.500 -0.338 0.000 2.561 313 R HA 0.255 4.595 4.340 -0.000 0.000 0.297 313 R C -1.733 174.438 176.300 -0.216 0.000 0.969 313 R CA -0.505 55.473 56.100 -0.202 0.000 0.879 313 R CB 0.739 31.003 30.300 -0.060 0.000 1.178 313 R HN 0.542 nan 8.270 nan 0.000 0.445 314 W N 5.226 126.490 121.300 -0.060 0.000 2.304 314 W HA 0.376 5.036 4.660 -0.000 0.000 0.313 314 W C -0.005 176.491 176.519 -0.039 0.000 1.323 314 W CA -0.304 57.008 57.345 -0.055 0.000 1.223 314 W CB 1.152 30.585 29.460 -0.044 0.000 1.237 314 W HN 0.337 nan 8.180 nan 0.000 0.535 315 V N 1.128 121.177 119.914 0.225 0.000 2.962 315 V HA 0.589 4.709 4.120 -0.000 0.000 0.313 315 V C -0.156 176.004 176.094 0.109 0.000 1.099 315 V CA -1.741 60.632 62.300 0.122 0.000 0.971 315 V CB 1.589 33.449 31.823 0.062 0.000 1.028 315 V HN 0.364 nan 8.190 nan 0.000 0.430 316 K N 0.000 120.439 120.400 0.065 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.312 56.287 0.042 0.000 0.838 316 K CB 0.000 32.514 32.500 0.024 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543