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 3gkf_1_E DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.914 174.900 0.024 0.000 0.946 10 G CA 0.000 45.118 45.100 0.029 0.000 0.502 11 K N 0.710 121.143 120.400 0.054 0.000 2.164 11 K HA 0.501 4.821 4.320 0.000 0.000 0.258 11 K C -1.623 174.999 176.600 0.037 0.000 0.951 11 K CA -0.767 55.529 56.287 0.014 0.000 0.844 11 K CB 1.946 34.492 32.500 0.076 0.000 1.099 11 K HN 0.057 nan 8.250 nan 0.000 0.435 12 D N 2.542 122.885 120.400 -0.094 0.000 2.440 12 D HA 0.199 4.840 4.640 0.000 0.000 0.239 12 D C -0.406 175.812 176.300 -0.136 0.000 1.084 12 D CA -0.445 53.542 54.000 -0.023 0.000 0.843 12 D CB 0.523 41.311 40.800 -0.019 0.000 1.097 12 D HN 0.362 nan 8.370 nan 0.000 0.531 13 F N 2.055 122.007 119.950 0.002 0.000 2.765 13 F HA 0.188 4.715 4.527 0.000 0.000 0.302 13 F C 1.420 177.222 175.800 0.003 0.000 1.111 13 F CA -0.462 57.540 58.000 0.002 0.000 1.359 13 F CB 0.062 39.063 39.000 0.002 0.000 1.097 13 F HN 0.331 nan 8.300 nan 0.000 0.577 14 R N 1.354 121.939 120.500 0.142 0.000 3.264 14 R HA -0.223 4.117 4.340 0.000 0.000 0.251 14 R C 0.646 177.001 176.300 0.092 0.000 0.971 14 R CA 0.840 56.990 56.100 0.084 0.000 0.658 14 R CB -2.241 28.087 30.300 0.046 0.000 1.095 14 R HN 0.421 nan 8.270 nan 0.000 0.443 15 T N -2.144 112.471 114.554 0.102 0.000 2.929 15 T HA -0.182 4.168 4.350 0.000 0.000 0.271 15 T C 1.260 175.987 174.700 0.045 0.000 1.085 15 T CA 1.056 63.199 62.100 0.071 0.000 1.125 15 T CB -0.269 68.627 68.868 0.047 0.000 0.874 15 T HN 0.634 nan 8.240 nan 0.000 0.494 16 D N 0.656 121.080 120.400 0.041 0.000 2.348 16 D HA -0.070 4.570 4.640 0.000 0.000 0.216 16 D C 0.913 177.229 176.300 0.027 0.000 0.970 16 D CA 0.414 54.431 54.000 0.029 0.000 0.889 16 D CB -0.146 40.669 40.800 0.025 0.000 0.912 16 D HN 0.425 nan 8.370 nan 0.000 0.524 17 Q N 1.151 120.970 119.800 0.033 0.000 2.339 17 Q HA 0.335 4.675 4.340 0.000 0.000 0.268 17 Q C -2.658 173.362 176.000 0.033 0.000 1.027 17 Q CA -1.861 53.960 55.803 0.029 0.000 0.759 17 Q CB 2.608 31.362 28.738 0.027 0.000 1.244 17 Q HN 0.041 nan 8.270 nan 0.000 0.464 18 P HA 0.086 nan 4.420 nan 0.000 0.292 18 P C -1.155 176.163 177.300 0.029 0.000 1.283 18 P CA -0.527 62.590 63.100 0.029 0.000 0.835 18 P CB 1.149 32.863 31.700 0.023 0.000 1.017 19 Q N 2.510 122.329 119.800 0.032 0.000 2.330 19 Q HA 0.086 4.426 4.340 0.000 0.000 0.279 19 Q C -0.777 175.241 176.000 0.029 0.000 1.024 19 Q CA 0.479 56.301 55.803 0.032 0.000 0.900 19 Q CB 0.432 29.191 28.738 0.035 0.000 1.221 19 Q HN 0.325 nan 8.270 nan 0.000 0.396 20 K N 3.084 123.502 120.400 0.030 0.000 2.422 20 K HA 0.360 4.680 4.320 0.000 0.000 0.251 20 K C -1.283 175.337 176.600 0.034 0.000 0.933 20 K CA -0.858 55.446 56.287 0.028 0.000 0.798 20 K CB 1.304 33.818 32.500 0.025 0.000 1.238 20 K HN 0.606 nan 8.250 nan 0.000 0.428 21 N N 2.474 121.195 118.700 0.035 0.000 2.458 21 N HA 0.219 4.959 4.740 0.000 0.000 0.270 21 N C -0.727 174.811 175.510 0.046 0.000 1.102 21 N CA -0.227 52.849 53.050 0.043 0.000 0.967 21 N CB 0.472 38.984 38.487 0.041 0.000 1.078 21 N HN 0.401 nan 8.380 nan 0.000 0.471 22 I N 4.011 124.616 120.570 0.058 0.000 2.452 22 I HA 0.127 4.297 4.170 0.000 0.000 0.287 22 I C -1.517 174.645 176.117 0.074 0.000 1.079 22 I CA -1.195 60.141 61.300 0.059 0.000 1.387 22 I CB 0.070 38.111 38.000 0.068 0.000 1.404 22 I HN 0.376 nan 8.210 nan 0.000 0.522 23 P HA 0.098 nan 4.420 nan 0.000 0.269 23 P C -0.993 176.369 177.300 0.103 0.000 1.215 23 P CA -0.198 62.942 63.100 0.066 0.000 0.780 23 P CB 0.345 32.058 31.700 0.023 0.000 0.898 24 F N 1.755 121.679 119.950 -0.044 0.000 2.388 24 F HA 0.262 4.789 4.527 0.000 0.000 0.358 24 F C 1.255 177.013 175.800 -0.069 0.000 1.122 24 F CA -0.241 57.721 58.000 -0.064 0.000 1.056 24 F CB 1.050 40.002 39.000 -0.081 0.000 1.155 24 F HN 0.311 nan 8.300 nan 0.000 0.461 25 T N 2.922 117.213 114.554 -0.439 0.000 3.037 25 T HA 0.108 4.458 4.350 0.000 0.000 0.251 25 T C 0.687 175.186 174.700 -0.335 0.000 1.079 25 T CA -0.168 61.758 62.100 -0.289 0.000 1.067 25 T CB -0.184 68.551 68.868 -0.222 0.000 0.948 25 T HN 0.369 nan 8.240 nan 0.000 0.496 26 L N 2.887 123.765 121.223 -0.575 0.000 2.593 26 L HA 0.153 4.493 4.340 0.000 0.000 0.287 26 L C 0.554 177.289 176.870 -0.224 0.000 1.243 26 L CA -0.014 54.577 54.840 -0.415 0.000 0.890 26 L CB -0.044 41.755 42.059 -0.432 0.000 1.134 26 L HN 0.222 nan 8.230 nan 0.000 0.502 27 K N 4.558 124.815 120.400 -0.238 0.000 2.419 27 K HA 0.267 4.588 4.320 0.000 0.000 0.282 27 K C 0.978 177.502 176.600 -0.128 0.000 1.056 27 K CA 0.764 56.950 56.287 -0.168 0.000 1.035 27 K CB -0.235 32.156 32.500 -0.181 0.000 0.921 27 K HN 0.973 nan 8.250 nan 0.000 0.472 28 G N 3.213 111.967 108.800 -0.076 0.000 2.155 28 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 28 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 28 G C 0.308 175.191 174.900 -0.028 0.000 0.983 28 G CA 0.234 45.302 45.100 -0.053 0.000 0.676 28 G HN 0.679 nan 8.290 nan 0.000 0.528 29 C N 0.661 119.969 119.300 0.014 0.000 2.742 29 C HA 0.599 5.059 4.460 0.000 0.000 0.283 29 C C 2.254 177.323 174.990 0.132 0.000 1.451 29 C CA 0.049 59.107 59.018 0.066 0.000 1.785 29 C CB -0.325 27.497 27.740 0.136 0.000 2.664 29 C HN 0.736 nan 8.230 nan 0.000 0.544 30 G N 0.460 109.317 108.800 0.095 0.000 2.813 30 G HA2 0.277 4.238 3.960 0.000 0.000 0.209 30 G HA3 0.277 4.238 3.960 0.000 0.000 0.209 30 G C 0.969 175.874 174.900 0.009 0.000 1.150 30 G CA 0.932 46.090 45.100 0.098 0.000 0.785 30 G HN 0.627 nan 8.290 nan 0.000 0.535 31 A N 0.367 123.174 122.820 -0.021 0.000 2.749 31 A HA 0.689 5.009 4.320 0.000 0.000 0.299 31 A C 0.008 177.557 177.584 -0.059 0.000 1.105 31 A CA -0.414 51.602 52.037 -0.035 0.000 0.987 31 A CB -0.016 18.971 19.000 -0.022 0.000 1.180 31 A HN 0.197 nan 8.150 nan 0.000 0.528 32 L N -0.442 120.716 121.223 -0.109 0.000 2.330 32 L HA 0.443 4.783 4.340 0.000 0.000 0.271 32 L C -0.040 176.749 176.870 -0.134 0.000 1.013 32 L CA -1.107 53.660 54.840 -0.121 0.000 0.816 32 L CB 1.473 43.441 42.059 -0.151 0.000 1.287 32 L HN 0.308 nan 8.230 nan 0.000 0.435 33 D N 0.099 120.454 120.400 -0.075 0.000 2.390 33 D HA -0.114 4.526 4.640 0.000 0.000 0.236 33 D C 0.665 176.949 176.300 -0.026 0.000 1.189 33 D CA 0.331 54.320 54.000 -0.018 0.000 0.887 33 D CB 0.839 41.650 40.800 0.017 0.000 1.198 33 D HN 0.436 nan 8.370 nan 0.000 0.444 34 W N 2.458 123.686 121.300 -0.120 0.000 2.302 34 W HA -0.174 4.487 4.660 0.000 0.000 0.320 34 W C 2.173 178.623 176.519 -0.115 0.000 1.241 34 W CA 2.073 59.341 57.345 -0.128 0.000 1.264 34 W CB -0.562 28.849 29.460 -0.081 0.000 1.154 34 W HN 0.570 nan 8.180 nan 0.000 0.483 35 G N 0.050 109.085 108.800 0.392 0.000 2.418 35 G HA2 -0.345 3.615 3.960 0.000 0.000 0.217 35 G HA3 -0.345 3.615 3.960 0.000 0.000 0.217 35 G C 1.426 176.322 174.900 -0.006 0.000 1.158 35 G CA 1.160 46.432 45.100 0.287 0.000 0.771 35 G HN 0.402 nan 8.290 nan 0.000 0.545 36 M N -0.040 119.529 119.600 -0.052 0.000 2.132 36 M HA -0.041 4.439 4.480 0.000 0.000 0.263 36 M C 2.710 178.898 176.300 -0.187 0.000 1.065 36 M CA 1.535 56.780 55.300 -0.092 0.000 1.122 36 M CB -0.130 32.423 32.600 -0.077 0.000 1.365 36 M HN 0.239 nan 8.290 nan 0.000 0.411 37 Q N -0.901 118.683 119.800 -0.359 0.000 2.135 37 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 37 Q C 2.201 177.930 176.000 -0.452 0.000 0.981 37 Q CA 1.831 57.278 55.803 -0.593 0.000 0.856 37 Q CB -0.257 27.803 28.738 -1.130 0.000 0.902 37 Q HN 0.593 nan 8.270 nan 0.000 0.425 38 S N 0.328 115.688 115.700 -0.567 0.000 2.368 38 S HA -0.134 4.336 4.470 0.000 0.000 0.224 38 S C 1.842 176.340 174.600 -0.169 0.000 1.029 38 S CA 0.992 58.892 58.200 -0.500 0.000 0.988 38 S CB 0.051 62.846 63.200 -0.674 0.000 0.838 38 S HN 0.272 nan 8.310 nan 0.000 0.462 39 R N 0.293 120.733 120.500 -0.099 0.000 2.081 39 R HA 0.043 4.383 4.340 0.000 0.000 0.235 39 R C 2.372 178.684 176.300 0.020 0.000 1.131 39 R CA 1.529 57.615 56.100 -0.024 0.000 0.960 39 R CB -0.495 29.798 30.300 -0.012 0.000 0.856 39 R HN 0.403 nan 8.270 nan 0.000 0.436 40 L N 0.042 121.293 121.223 0.046 0.000 2.083 40 L HA -0.174 4.166 4.340 0.000 0.000 0.209 40 L C 2.278 179.286 176.870 0.230 0.000 1.083 40 L CA 1.106 56.052 54.840 0.177 0.000 0.752 40 L CB -0.295 41.871 42.059 0.179 0.000 0.899 40 L HN 0.158 nan 8.230 nan 0.000 0.433 41 S N -0.766 115.028 115.700 0.157 0.000 2.423 41 S HA -0.092 4.378 4.470 0.000 0.000 0.231 41 S C 2.011 176.658 174.600 0.079 0.000 1.014 41 S CA 0.800 59.084 58.200 0.140 0.000 0.965 41 S CB -0.123 63.139 63.200 0.103 0.000 0.785 41 S HN 0.343 nan 8.310 nan 0.000 0.495 42 R N 0.554 121.080 120.500 0.045 0.000 2.075 42 R HA 0.044 4.384 4.340 0.000 0.000 0.232 42 R C 2.067 178.365 176.300 -0.003 0.000 1.126 42 R CA 1.160 57.271 56.100 0.018 0.000 0.963 42 R CB -0.376 29.927 30.300 0.004 0.000 0.858 42 R HN 0.425 nan 8.270 nan 0.000 0.435 43 I N -0.397 120.164 120.570 -0.015 0.000 2.235 43 I HA -0.124 4.046 4.170 0.000 0.000 0.241 43 I C 0.348 176.301 176.117 -0.273 0.000 1.085 43 I CA 0.865 62.063 61.300 -0.170 0.000 1.378 43 I CB -0.032 37.827 38.000 -0.235 0.000 1.076 43 I HN -0.087 nan 8.210 nan 0.000 0.415 44 F N 2.032 121.976 119.950 -0.011 0.000 2.404 44 F HA 0.242 4.769 4.527 0.000 0.000 0.354 44 F C 0.733 176.495 175.800 -0.064 0.000 1.122 44 F CA -0.812 57.164 58.000 -0.040 0.000 1.080 44 F CB 0.180 39.143 39.000 -0.061 0.000 1.131 44 F HN -0.001 nan 8.300 nan 0.000 0.471 45 N N 5.654 124.387 118.700 0.056 0.000 2.411 45 N HA -0.017 4.723 4.740 0.000 0.000 0.261 45 N C -1.872 173.613 175.510 -0.043 0.000 1.248 45 N CA -0.967 52.078 53.050 -0.009 0.000 0.885 45 N CB 1.277 39.709 38.487 -0.091 0.000 1.062 45 N HN 0.227 nan 8.380 nan 0.000 0.471 46 P HA -0.105 nan 4.420 nan 0.000 0.217 46 P C 1.075 178.311 177.300 -0.107 0.000 1.150 46 P CA 1.277 64.318 63.100 -0.099 0.000 0.832 46 P CB 0.348 32.013 31.700 -0.059 0.000 0.787 47 K N -0.509 119.849 120.400 -0.070 0.000 1.985 47 K HA -0.079 4.242 4.320 0.000 0.000 0.210 47 K C 2.100 178.644 176.600 -0.094 0.000 1.047 47 K CA 2.300 58.549 56.287 -0.063 0.000 0.932 47 K CB -1.612 30.873 32.500 -0.023 0.000 0.716 47 K HN 0.301 nan 8.250 nan 0.000 0.439 48 T N -2.735 111.735 114.554 -0.141 0.000 3.044 48 T HA 0.169 4.519 4.350 0.000 0.000 0.250 48 T C 1.244 175.841 174.700 -0.171 0.000 1.081 48 T CA 0.794 62.786 62.100 -0.180 0.000 1.040 48 T CB 0.165 68.842 68.868 -0.319 0.000 0.962 48 T HN 0.379 nan 8.240 nan 0.000 0.506 49 G N 1.281 109.993 108.800 -0.146 0.000 2.225 49 G HA2 -0.243 3.717 3.960 0.000 0.000 0.267 49 G HA3 -0.243 3.717 3.960 0.000 0.000 0.267 49 G C -0.149 174.754 174.900 0.005 0.000 1.024 49 G CA 0.627 45.663 45.100 -0.106 0.000 0.784 49 G HN 0.746 nan 8.290 nan 0.000 0.507 50 K N -1.431 118.958 120.400 -0.017 0.000 2.466 50 K HA 0.812 5.132 4.320 0.000 0.000 0.260 50 K C -0.633 175.982 176.600 0.024 0.000 1.011 50 K CA -0.553 55.773 56.287 0.066 0.000 0.871 50 K CB 2.235 34.678 32.500 -0.095 0.000 1.404 50 K HN 0.110 nan 8.250 nan 0.000 0.450 51 T N 0.116 114.702 114.554 0.054 0.000 2.916 51 T HA 0.442 4.792 4.350 0.000 0.000 0.305 51 T C -1.748 172.983 174.700 0.053 0.000 1.119 51 T CA -0.580 61.515 62.100 -0.009 0.000 1.008 51 T CB 1.360 69.969 68.868 -0.432 0.000 1.129 51 T HN 0.173 nan 8.240 nan 0.000 0.480 52 V N 5.460 125.407 119.914 0.055 0.000 2.334 52 V HA 0.512 4.632 4.120 0.000 0.000 0.281 52 V C 0.082 176.177 176.094 0.000 0.000 1.016 52 V CA -0.668 61.639 62.300 0.012 0.000 0.832 52 V CB 1.213 33.013 31.823 -0.038 0.000 0.999 52 V HN 0.876 nan 8.190 nan 0.000 0.439 53 M N 6.160 125.765 119.600 0.009 0.000 2.205 53 M HA 0.576 5.056 4.480 0.000 0.000 0.344 53 M C -1.427 174.931 176.300 0.097 0.000 1.085 53 M CA -0.907 54.404 55.300 0.018 0.000 1.001 53 M CB 1.515 34.099 32.600 -0.025 0.000 1.626 53 M HN 0.572 nan 8.290 nan 0.000 0.442 54 L N 5.820 127.135 121.223 0.154 0.000 2.287 54 L HA 0.640 4.981 4.340 0.000 0.000 0.280 54 L C -0.872 176.202 176.870 0.339 0.000 1.055 54 L CA 0.070 55.076 54.840 0.275 0.000 0.863 54 L CB 0.652 42.908 42.059 0.329 0.000 1.245 54 L HN 0.752 nan 8.230 nan 0.000 0.432 55 A N 5.250 128.239 122.820 0.280 0.000 2.276 55 A HA 0.641 4.962 4.320 0.000 0.000 0.316 55 A C -0.515 177.206 177.584 0.228 0.000 1.229 55 A CA -0.477 51.632 52.037 0.120 0.000 0.851 55 A CB -0.070 18.951 19.000 0.035 0.000 1.165 55 A HN 0.743 nan 8.150 nan 0.000 0.513 56 F N 1.216 121.142 119.950 -0.040 0.000 2.688 56 F HA 0.304 4.832 4.527 0.000 0.000 0.376 56 F C 0.303 176.092 175.800 -0.019 0.000 1.428 56 F CA -0.904 57.050 58.000 -0.076 0.000 1.156 56 F CB 0.522 39.426 39.000 -0.160 0.000 1.141 56 F HN 0.451 nan 8.300 nan 0.000 0.521 57 D N -1.000 119.255 120.400 -0.241 0.000 2.349 57 D HA -0.094 4.546 4.640 0.000 0.000 0.214 57 D C 1.271 177.658 176.300 0.144 0.000 1.063 57 D CA 0.180 54.117 54.000 -0.104 0.000 0.847 57 D CB -0.672 40.046 40.800 -0.137 0.000 0.933 57 D HN 0.514 nan 8.370 nan 0.000 0.513 58 H N 1.226 120.410 119.070 0.190 0.000 2.457 58 H HA -0.047 4.509 4.556 0.000 0.000 0.297 58 H C 2.211 177.497 175.328 -0.070 0.000 1.092 58 H CA 1.270 57.389 56.048 0.118 0.000 1.309 58 H CB -0.401 29.393 29.762 0.053 0.000 1.382 58 H HN 0.338 nan 8.280 nan 0.000 0.535 59 G N 1.612 110.497 108.800 0.143 0.000 2.532 59 G HA2 -0.340 3.621 3.960 0.000 0.000 0.222 59 G HA3 -0.340 3.621 3.960 0.000 0.000 0.222 59 G C 1.569 176.518 174.900 0.082 0.000 1.102 59 G CA 1.023 46.160 45.100 0.062 0.000 0.742 59 G HN 0.655 nan 8.290 nan 0.000 0.577 60 Y N 1.056 121.437 120.300 0.135 0.000 2.224 60 Y HA 0.012 4.562 4.550 0.000 0.000 0.289 60 Y C 1.920 177.990 175.900 0.283 0.000 1.146 60 Y CA 1.280 59.492 58.100 0.187 0.000 1.182 60 Y CB -0.612 37.952 38.460 0.174 0.000 0.983 60 Y HN 0.318 nan 8.280 nan 0.000 0.524 61 F N -1.747 117.955 119.950 -0.414 0.000 2.746 61 F HA 0.461 4.988 4.527 0.000 0.000 0.320 61 F C 1.379 177.099 175.800 -0.134 0.000 1.097 61 F CA -0.408 57.438 58.000 -0.255 0.000 1.195 61 F CB -0.054 38.712 39.000 -0.390 0.000 1.056 61 F HN -0.021 nan 8.300 nan 0.000 0.562 62 Q N 1.362 120.768 119.800 -0.656 0.000 2.280 62 Q HA 0.368 4.708 4.340 0.000 0.000 0.228 62 Q C 1.173 177.030 176.000 -0.238 0.000 0.857 62 Q CA 0.288 55.742 55.803 -0.581 0.000 0.939 62 Q CB 1.266 29.543 28.738 -0.769 0.000 1.114 62 Q HN 0.606 nan 8.270 nan 0.000 0.514 63 G N 2.163 110.882 108.800 -0.134 0.000 2.598 63 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 63 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 63 G C -2.532 172.342 174.900 -0.042 0.000 1.302 63 G CA -0.737 44.330 45.100 -0.055 0.000 0.903 63 G HN 0.105 nan 8.290 nan 0.000 0.575 64 P HA 0.345 nan 4.420 nan 0.000 0.244 64 P C 0.473 177.765 177.300 -0.014 0.000 1.769 64 P CA 0.090 63.187 63.100 -0.005 0.000 1.102 64 P CB 0.225 31.926 31.700 0.002 0.000 1.937 65 T N 1.712 116.251 114.554 -0.025 0.000 2.855 65 T HA 0.051 4.401 4.350 0.000 0.000 0.322 65 T C 0.582 175.293 174.700 0.019 0.000 1.088 65 T CA 0.439 62.525 62.100 -0.023 0.000 1.104 65 T CB -0.028 68.814 68.868 -0.043 0.000 0.996 65 T HN 0.237 nan 8.240 nan 0.000 0.549 66 T N 2.590 117.158 114.554 0.023 0.000 2.871 66 T HA 0.377 4.727 4.350 0.000 0.000 0.296 66 T C 1.534 176.303 174.700 0.114 0.000 0.998 66 T CA 0.468 62.594 62.100 0.042 0.000 1.162 66 T CB 0.249 69.127 68.868 0.018 0.000 0.947 66 T HN 0.973 nan 8.240 nan 0.000 0.536 67 G N 2.454 111.320 108.800 0.110 0.000 2.225 67 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 67 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 67 G C 0.551 175.550 174.900 0.165 0.000 0.988 67 G CA 0.154 45.370 45.100 0.192 0.000 0.625 67 G HN 0.684 nan 8.290 nan 0.000 0.527 68 L N 0.285 121.559 121.223 0.086 0.000 2.769 68 L HA 0.430 4.770 4.340 0.000 0.000 0.240 68 L C 1.936 178.818 176.870 0.020 0.000 1.163 68 L CA 0.185 55.029 54.840 0.006 0.000 0.962 68 L CB 0.408 42.466 42.059 -0.001 0.000 1.258 68 L HN 0.091 nan 8.230 nan 0.000 0.513 69 E N 0.988 121.202 120.200 0.023 0.000 2.038 69 E HA -0.078 4.272 4.350 0.000 0.000 0.195 69 E C 0.576 177.182 176.600 0.010 0.000 1.000 69 E CA 1.178 57.587 56.400 0.015 0.000 0.803 69 E CB 0.113 29.820 29.700 0.011 0.000 0.750 69 E HN 0.168 nan 8.360 nan 0.000 0.448 70 R N 0.791 121.291 120.500 -0.001 0.000 2.443 70 R HA 0.199 4.539 4.340 0.000 0.000 0.287 70 R C 0.463 176.744 176.300 -0.032 0.000 1.425 70 R CA -0.202 55.893 56.100 -0.008 0.000 1.300 70 R CB 0.690 30.982 30.300 -0.014 0.000 1.129 70 R HN 0.125 nan 8.270 nan 0.000 0.577 71 I N 1.712 122.270 120.570 -0.021 0.000 2.208 71 I HA -0.307 3.863 4.170 0.000 0.000 0.245 71 I C 1.906 177.970 176.117 -0.087 0.000 1.097 71 I CA 1.614 62.873 61.300 -0.068 0.000 1.363 71 I CB -0.598 37.418 38.000 0.026 0.000 1.051 71 I HN 0.489 nan 8.210 nan 0.000 0.413 72 D N 0.655 121.039 120.400 -0.025 0.000 2.221 72 D HA -0.200 4.440 4.640 0.000 0.000 0.204 72 D C 2.097 178.355 176.300 -0.071 0.000 0.982 72 D CA 1.374 55.362 54.000 -0.019 0.000 0.857 72 D CB -0.287 40.519 40.800 0.010 0.000 0.934 72 D HN 0.385 nan 8.370 nan 0.000 0.475 73 I N -0.227 120.296 120.570 -0.078 0.000 2.899 73 I HA -0.055 4.115 4.170 0.000 0.000 0.257 73 I C 2.149 178.195 176.117 -0.118 0.000 1.115 73 I CA 0.092 61.342 61.300 -0.084 0.000 1.451 73 I CB 0.001 37.970 38.000 -0.052 0.000 1.251 73 I HN -0.168 nan 8.210 nan 0.000 0.456 74 N N 0.900 119.535 118.700 -0.110 0.000 2.058 74 N HA -0.117 4.623 4.740 0.000 0.000 0.191 74 N C 1.607 177.006 175.510 -0.186 0.000 1.037 74 N CA 1.633 54.617 53.050 -0.110 0.000 0.848 74 N CB 0.075 38.522 38.487 -0.066 0.000 1.021 74 N HN 0.137 nan 8.380 nan 0.000 0.422 75 I N -0.115 120.280 120.570 -0.291 0.000 3.228 75 I HA 0.139 4.309 4.170 0.000 0.000 0.279 75 I C 2.042 177.596 176.117 -0.938 0.000 1.221 75 I CA 0.380 61.385 61.300 -0.493 0.000 1.458 75 I CB -1.426 36.212 38.000 -0.604 0.000 1.105 75 I HN 0.057 nan 8.210 nan 0.000 0.445 76 A N 2.734 125.059 122.820 -0.826 0.000 1.892 76 A HA -0.142 4.178 4.320 0.000 0.000 0.218 76 A C 0.058 177.109 177.584 -0.889 0.000 1.188 76 A CA 1.922 53.316 52.037 -1.072 0.000 0.631 76 A CB -2.103 16.683 19.000 -0.357 0.000 0.822 76 A HN 0.289 nan 8.150 nan 0.000 0.447 77 P HA -0.103 nan 4.420 nan 0.000 0.222 77 P C 1.284 178.485 177.300 -0.167 0.000 1.147 77 P CA 0.805 63.768 63.100 -0.229 0.000 0.790 77 P CB -0.182 31.440 31.700 -0.130 0.000 0.780 78 L N -2.706 118.331 121.223 -0.310 0.000 2.341 78 L HA -0.031 4.309 4.340 0.000 0.000 0.214 78 L C 2.277 179.192 176.870 0.074 0.000 1.115 78 L CA 0.684 55.491 54.840 -0.054 0.000 0.820 78 L CB -0.797 41.203 42.059 -0.098 0.000 0.944 78 L HN -0.115 nan 8.230 nan 0.000 0.452 79 F N 1.391 121.336 119.950 -0.008 0.000 2.095 79 F HA -0.233 4.295 4.527 0.000 0.000 0.298 79 F C 2.518 178.281 175.800 -0.062 0.000 1.104 79 F CA 1.258 59.247 58.000 -0.019 0.000 1.232 79 F CB -1.078 37.905 39.000 -0.028 0.000 0.987 79 F HN 0.258 nan 8.300 nan 0.000 0.475 80 E N -0.771 119.429 120.200 0.001 0.000 2.267 80 E HA -0.202 4.148 4.350 0.000 0.000 0.197 80 E C 0.966 177.401 176.600 -0.276 0.000 0.998 80 E CA 1.559 57.840 56.400 -0.198 0.000 0.830 80 E CB -0.690 28.796 29.700 -0.357 0.000 0.751 80 E HN 0.553 nan 8.360 nan 0.000 0.491 81 H N 0.319 119.428 119.070 0.065 0.000 2.519 81 H HA 0.497 5.053 4.556 0.000 0.000 0.289 81 H C 0.109 175.456 175.328 0.030 0.000 1.040 81 H CA 0.259 56.328 56.048 0.035 0.000 1.165 81 H CB 0.287 30.064 29.762 0.025 0.000 1.462 81 H HN 0.149 nan 8.280 nan 0.000 0.555 82 A N 0.679 123.571 122.820 0.120 0.000 2.340 82 A HA 0.268 4.588 4.320 0.000 0.000 0.331 82 A C 0.443 178.052 177.584 0.041 0.000 1.140 82 A CA -0.678 51.415 52.037 0.094 0.000 0.801 82 A CB 1.429 20.520 19.000 0.152 0.000 1.234 82 A HN 0.009 nan 8.150 nan 0.000 0.469 83 D N -0.022 120.384 120.400 0.011 0.000 2.137 83 D HA 0.054 4.694 4.640 0.000 0.000 0.202 83 D C 0.319 176.607 176.300 -0.020 0.000 0.970 83 D CA 1.695 55.693 54.000 -0.003 0.000 0.837 83 D CB 0.444 41.245 40.800 0.001 0.000 0.981 83 D HN 0.291 nan 8.370 nan 0.000 0.475 84 V N 0.611 120.510 119.914 -0.025 0.000 2.888 84 V HA 0.354 4.474 4.120 0.000 0.000 0.309 84 V C -1.512 174.580 176.094 -0.004 0.000 1.114 84 V CA -0.812 61.460 62.300 -0.046 0.000 0.940 84 V CB 2.177 33.932 31.823 -0.113 0.000 1.021 84 V HN -0.114 nan 8.190 nan 0.000 0.426 85 L N 5.864 127.076 121.223 -0.019 0.000 2.344 85 L HA 0.695 5.035 4.340 0.000 0.000 0.272 85 L C -0.317 176.480 176.870 -0.123 0.000 1.035 85 L CA -0.557 54.294 54.840 0.017 0.000 0.807 85 L CB 1.769 43.826 42.059 -0.002 0.000 1.237 85 L HN 0.741 nan 8.230 nan 0.000 0.442 86 M N 4.144 123.597 119.600 -0.246 0.000 2.165 86 M HA 0.567 5.047 4.480 0.000 0.000 0.283 86 M C -1.003 174.858 176.300 -0.731 0.000 0.978 86 M CA -0.243 54.838 55.300 -0.365 0.000 0.948 86 M CB 1.282 33.746 32.600 -0.226 0.000 1.599 86 M HN 0.908 nan 8.290 nan 0.000 0.450 87 C N 0.069 118.994 119.300 -0.625 0.000 3.316 87 C HA 0.909 5.369 4.460 0.000 0.000 0.360 87 C C 0.347 175.149 174.990 -0.313 0.000 1.560 87 C CA -0.240 58.386 59.018 -0.653 0.000 1.229 87 C CB 1.385 28.604 27.740 -0.869 0.000 1.823 87 C HN 0.913 nan 8.230 nan 0.000 0.440 88 T N -1.018 113.420 114.554 -0.192 0.000 2.874 88 T HA 0.403 4.753 4.350 0.000 0.000 0.281 88 T C 1.108 175.757 174.700 -0.085 0.000 0.994 88 T CA -0.058 61.975 62.100 -0.111 0.000 1.015 88 T CB 0.773 69.624 68.868 -0.028 0.000 1.028 88 T HN 1.098 nan 8.240 nan 0.000 0.523 89 R N 0.460 120.919 120.500 -0.068 0.000 2.148 89 R HA 0.069 4.409 4.340 0.000 0.000 0.227 89 R C 2.242 178.530 176.300 -0.020 0.000 1.103 89 R CA 1.250 57.320 56.100 -0.049 0.000 0.983 89 R CB -1.165 29.107 30.300 -0.046 0.000 0.874 89 R HN 0.705 nan 8.270 nan 0.000 0.451 90 G N 2.038 110.835 108.800 -0.005 0.000 2.433 90 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 90 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 90 G C 1.491 176.410 174.900 0.032 0.000 1.186 90 G CA 0.686 45.796 45.100 0.017 0.000 0.779 90 G HN 0.145 nan 8.290 nan 0.000 0.543 91 I N 0.486 121.083 120.570 0.044 0.000 2.179 91 I HA -0.083 4.087 4.170 0.000 0.000 0.242 91 I C 2.724 178.892 176.117 0.085 0.000 1.088 91 I CA 0.816 62.169 61.300 0.087 0.000 1.357 91 I CB -0.946 37.135 38.000 0.135 0.000 1.051 91 I HN 0.155 nan 8.210 nan 0.000 0.409 92 L N 1.118 122.364 121.223 0.039 0.000 1.997 92 L HA -0.249 4.091 4.340 0.000 0.000 0.216 92 L C 2.774 179.654 176.870 0.018 0.000 1.074 92 L CA 1.965 56.815 54.840 0.015 0.000 0.763 92 L CB -0.563 41.472 42.059 -0.039 0.000 0.890 92 L HN 0.112 nan 8.230 nan 0.000 0.434 93 R N -0.826 119.681 120.500 0.012 0.000 2.081 93 R HA -0.121 4.219 4.340 0.000 0.000 0.235 93 R C 2.377 178.693 176.300 0.026 0.000 1.131 93 R CA 1.647 57.754 56.100 0.012 0.000 0.960 93 R CB -0.428 29.876 30.300 0.006 0.000 0.856 93 R HN 0.682 nan 8.270 nan 0.000 0.436 94 S N -0.091 115.631 115.700 0.038 0.000 2.377 94 S HA -0.061 4.409 4.470 0.000 0.000 0.223 94 S C 1.818 176.452 174.600 0.056 0.000 1.030 94 S CA 1.055 59.281 58.200 0.043 0.000 0.970 94 S CB 0.047 63.273 63.200 0.045 0.000 0.830 94 S HN 0.255 nan 8.310 nan 0.000 0.473 95 V N -1.683 118.279 119.914 0.080 0.000 3.337 95 V HA 0.529 4.649 4.120 0.000 0.000 0.307 95 V C -0.242 175.941 176.094 0.148 0.000 1.505 95 V CA -0.652 61.709 62.300 0.102 0.000 1.072 95 V CB 0.197 32.082 31.823 0.103 0.000 0.929 95 V HN 0.244 nan 8.190 nan 0.000 0.455 96 V N 2.651 122.635 119.914 0.117 0.000 2.370 96 V HA 0.489 4.609 4.120 0.000 0.000 0.279 96 V C -2.421 173.697 176.094 0.040 0.000 1.029 96 V CA -1.782 60.566 62.300 0.079 0.000 0.870 96 V CB 1.140 32.939 31.823 -0.039 0.000 0.984 96 V HN 0.272 nan 8.190 nan 0.000 0.451 97 P HA 0.217 nan 4.420 nan 0.000 0.271 97 P C -2.081 175.222 177.300 0.005 0.000 1.226 97 P CA -1.308 61.822 63.100 0.050 0.000 0.765 97 P CB 0.467 32.219 31.700 0.086 0.000 0.835 98 P HA -0.221 nan 4.420 nan 0.000 0.216 98 P C 1.078 178.373 177.300 -0.009 0.000 1.150 98 P CA 1.626 64.718 63.100 -0.013 0.000 0.843 98 P CB -0.253 31.444 31.700 -0.004 0.000 0.787 99 A N -1.155 121.669 122.820 0.007 0.000 2.216 99 A HA -0.088 4.232 4.320 0.000 0.000 0.214 99 A C 1.876 179.468 177.584 0.014 0.000 1.160 99 A CA 1.459 53.503 52.037 0.011 0.000 0.725 99 A CB -1.626 17.385 19.000 0.018 0.000 0.784 99 A HN 0.188 nan 8.150 nan 0.000 0.472 100 T N 0.198 114.759 114.554 0.011 0.000 2.897 100 T HA -0.165 4.185 4.350 0.000 0.000 0.271 100 T C 1.067 175.764 174.700 -0.004 0.000 1.084 100 T CA 1.072 63.184 62.100 0.021 0.000 1.123 100 T CB -0.522 68.317 68.868 -0.049 0.000 0.865 100 T HN 0.681 nan 8.240 nan 0.000 0.496 101 N N 0.758 119.448 118.700 -0.017 0.000 2.716 101 N HA -0.181 4.559 4.740 0.000 0.000 0.250 101 N C -0.277 175.222 175.510 -0.019 0.000 1.033 101 N CA 0.466 53.508 53.050 -0.014 0.000 0.727 101 N CB -0.733 37.754 38.487 -0.000 0.000 0.950 101 N HN 0.433 nan 8.380 nan 0.000 0.541 102 R N -0.159 120.316 120.500 -0.042 0.000 2.740 102 R HA 0.606 4.946 4.340 0.000 0.000 0.282 102 R C -2.452 173.816 176.300 -0.054 0.000 0.969 102 R CA -1.927 54.149 56.100 -0.040 0.000 0.918 102 R CB 1.147 31.423 30.300 -0.040 0.000 1.175 102 R HN -0.043 nan 8.270 nan 0.000 0.464 103 P HA 0.030 nan 4.420 nan 0.000 0.268 103 P C -1.163 176.095 177.300 -0.070 0.000 1.205 103 P CA -0.385 62.685 63.100 -0.049 0.000 0.771 103 P CB 0.831 32.504 31.700 -0.044 0.000 0.858 104 V N 1.496 121.364 119.914 -0.078 0.000 2.715 104 V HA 0.566 4.686 4.120 0.000 0.000 0.310 104 V C -0.708 175.325 176.094 -0.101 0.000 1.054 104 V CA -0.870 61.369 62.300 -0.102 0.000 0.928 104 V CB 2.308 34.060 31.823 -0.119 0.000 1.007 104 V HN 0.168 nan 8.190 nan 0.000 0.437 105 V N 6.339 126.180 119.914 -0.122 0.000 2.311 105 V HA 0.379 4.499 4.120 0.000 0.000 0.275 105 V C 0.265 176.271 176.094 -0.147 0.000 1.022 105 V CA -0.407 61.822 62.300 -0.118 0.000 0.830 105 V CB 1.078 32.831 31.823 -0.115 0.000 1.012 105 V HN 0.839 nan 8.190 nan 0.000 0.452 106 L N 5.056 126.201 121.223 -0.130 0.000 2.410 106 L HA 0.348 4.688 4.340 0.000 0.000 0.273 106 L C 0.782 177.553 176.870 -0.164 0.000 1.152 106 L CA -0.263 54.490 54.840 -0.146 0.000 0.855 106 L CB 0.652 42.642 42.059 -0.114 0.000 1.129 106 L HN 0.654 nan 8.230 nan 0.000 0.463 107 R N 3.793 124.172 120.500 -0.201 0.000 2.347 107 R HA 0.333 4.673 4.340 0.000 0.000 0.304 107 R C -0.033 176.123 176.300 -0.241 0.000 1.072 107 R CA 0.362 56.313 56.100 -0.248 0.000 0.980 107 R CB 1.034 31.149 30.300 -0.308 0.000 0.986 107 R HN 0.638 nan 8.270 nan 0.000 0.448 108 A N 3.279 125.963 122.820 -0.228 0.000 2.589 108 A HA 0.267 4.587 4.320 0.000 0.000 0.283 108 A C -0.349 177.126 177.584 -0.183 0.000 1.187 108 A CA 0.065 51.996 52.037 -0.176 0.000 0.957 108 A CB -0.111 18.815 19.000 -0.124 0.000 1.175 108 A HN 0.811 nan 8.150 nan 0.000 0.532 109 S N -1.594 113.940 115.700 -0.277 0.000 2.638 109 S HA 0.946 5.416 4.470 0.000 0.000 0.302 109 S C 0.111 174.536 174.600 -0.291 0.000 1.096 109 S CA -0.150 57.920 58.200 -0.216 0.000 0.953 109 S CB 1.975 65.078 63.200 -0.162 0.000 1.107 109 S HN 1.492 nan 8.310 nan 0.000 0.503 110 G N -0.794 107.970 108.800 -0.060 0.000 2.356 110 G HA2 0.623 4.583 3.960 0.000 0.000 0.281 110 G HA3 0.623 4.583 3.960 0.000 0.000 0.281 110 G C -0.004 174.978 174.900 0.135 0.000 1.246 110 G CA 0.202 45.378 45.100 0.128 0.000 0.889 110 G HN 2.093 nan 8.290 nan 0.000 0.486 111 A N -1.122 121.788 122.820 0.149 0.000 3.080 111 A HA -0.091 4.229 4.320 0.000 0.000 0.254 111 A C 0.425 178.048 177.584 0.064 0.000 1.277 111 A CA 1.845 53.928 52.037 0.078 0.000 1.065 111 A CB -2.534 16.480 19.000 0.023 0.000 1.160 111 A HN 2.450 nan 8.150 nan 0.000 0.886 112 N N 0.161 118.935 118.700 0.123 0.000 2.459 112 N HA 0.799 5.539 4.740 0.000 0.000 0.288 112 N C -0.332 175.269 175.510 0.152 0.000 1.186 112 N CA 0.017 53.119 53.050 0.087 0.000 0.917 112 N CB 1.349 39.859 38.487 0.037 0.000 1.219 112 N HN 0.617 nan 8.380 nan 0.000 0.525 113 S N -0.917 114.860 115.700 0.128 0.000 2.632 113 S HA 0.418 4.888 4.470 0.000 0.000 0.289 113 S C 1.223 175.918 174.600 0.159 0.000 1.115 113 S CA -0.997 57.285 58.200 0.135 0.000 0.889 113 S CB 0.973 64.216 63.200 0.072 0.000 1.116 113 S HN 0.680 nan 8.310 nan 0.000 0.486 114 I N -1.308 119.331 120.570 0.116 0.000 3.334 114 I HA 0.122 4.292 4.170 0.000 0.000 0.282 114 I C 0.717 176.872 176.117 0.064 0.000 1.313 114 I CA 0.934 62.294 61.300 0.101 0.000 1.396 114 I CB -0.528 37.478 38.000 0.009 0.000 1.054 114 I HN 0.464 nan 8.210 nan 0.000 0.495 115 L N 1.128 122.382 121.223 0.052 0.000 2.592 115 L HA 0.409 4.749 4.340 0.000 0.000 0.227 115 L C 1.102 177.997 176.870 0.041 0.000 1.127 115 L CA 0.129 54.991 54.840 0.037 0.000 0.884 115 L CB -0.178 41.898 42.059 0.028 0.000 1.065 115 L HN 0.441 nan 8.230 nan 0.000 0.457 116 A N -0.337 122.513 122.820 0.051 0.000 2.525 116 A HA 0.458 4.779 4.320 0.000 0.000 0.291 116 A C -0.853 176.761 177.584 0.050 0.000 1.268 116 A CA -0.504 51.561 52.037 0.046 0.000 0.712 116 A CB 0.810 19.833 19.000 0.038 0.000 1.320 116 A HN 0.038 nan 8.150 nan 0.000 0.456 117 E N -0.290 119.944 120.200 0.056 0.000 2.480 117 E HA 0.098 4.448 4.350 0.000 0.000 0.258 117 E C 0.600 177.201 176.600 0.001 0.000 0.984 117 E CA 0.111 56.546 56.400 0.058 0.000 0.930 117 E CB 0.410 30.204 29.700 0.158 0.000 0.936 117 E HN 0.651 nan 8.360 nan 0.000 0.466 118 L N 3.993 125.192 121.223 -0.039 0.000 2.093 118 L HA -0.118 4.222 4.340 0.000 0.000 0.208 118 L C 1.869 178.509 176.870 -0.383 0.000 1.085 118 L CA 2.311 57.082 54.840 -0.115 0.000 0.755 118 L CB -0.516 41.513 42.059 -0.051 0.000 0.904 118 L HN 0.703 nan 8.230 nan 0.000 0.435 119 S N -1.320 114.064 115.700 -0.528 0.000 2.603 119 S HA -0.013 4.457 4.470 0.000 0.000 0.220 119 S C 1.143 175.520 174.600 -0.373 0.000 0.967 119 S CA 0.061 57.638 58.200 -1.038 0.000 0.920 119 S CB -0.966 61.823 63.200 -0.684 0.000 0.773 119 S HN 0.498 nan 8.310 nan 0.000 0.529 120 N N 3.054 121.600 118.700 -0.257 0.000 2.971 120 N HA 0.153 4.893 4.740 0.000 0.000 0.294 120 N C -0.728 174.638 175.510 -0.239 0.000 1.210 120 N CA 0.199 52.965 53.050 -0.473 0.000 1.157 120 N CB -0.334 37.827 38.487 -0.542 0.000 1.450 120 N HN 0.577 nan 8.380 nan 0.000 0.527 121 E N 0.082 120.220 120.200 -0.105 0.000 2.244 121 E HA 0.742 5.092 4.350 0.000 0.000 0.266 121 E C -0.984 175.608 176.600 -0.012 0.000 0.914 121 E CA -1.080 55.327 56.400 0.012 0.000 0.794 121 E CB 1.758 31.550 29.700 0.154 0.000 1.210 121 E HN 0.427 nan 8.360 nan 0.000 0.414 122 A N 1.315 124.129 122.820 -0.009 0.000 2.479 122 A HA 0.521 4.841 4.320 0.000 0.000 0.296 122 A C -0.741 176.827 177.584 -0.026 0.000 1.121 122 A CA -0.666 51.359 52.037 -0.021 0.000 0.743 122 A CB 1.152 20.136 19.000 -0.027 0.000 1.323 122 A HN 0.366 nan 8.150 nan 0.000 0.415 123 V N 1.041 120.936 119.914 -0.032 0.000 2.540 123 V HA 0.272 4.392 4.120 0.000 0.000 0.297 123 V C 1.287 177.353 176.094 -0.046 0.000 1.024 123 V CA 1.187 63.460 62.300 -0.046 0.000 1.105 123 V CB 0.842 32.640 31.823 -0.042 0.000 0.938 123 V HN 1.177 nan 8.190 nan 0.000 0.482 124 A N 5.990 128.771 122.820 -0.065 0.000 2.390 124 A HA 0.601 4.921 4.320 0.000 0.000 0.232 124 A C 0.038 177.591 177.584 -0.053 0.000 1.233 124 A CA 0.185 52.188 52.037 -0.057 0.000 0.907 124 A CB -0.104 18.847 19.000 -0.082 0.000 0.967 124 A HN 0.929 nan 8.150 nan 0.000 0.512 125 L N -4.049 117.142 121.223 -0.054 0.000 2.794 125 L HA 0.639 4.979 4.340 0.000 0.000 0.261 125 L C -0.452 176.394 176.870 -0.041 0.000 0.989 125 L CA -1.016 53.798 54.840 -0.044 0.000 0.900 125 L CB 0.691 42.719 42.059 -0.051 0.000 1.473 125 L HN 0.073 nan 8.230 nan 0.000 0.414 126 S N 0.374 116.055 115.700 -0.032 0.000 2.601 126 S HA 0.463 4.933 4.470 0.000 0.000 0.271 126 S C 1.002 175.584 174.600 -0.030 0.000 1.305 126 S CA -0.106 58.077 58.200 -0.028 0.000 1.022 126 S CB 1.014 64.201 63.200 -0.022 0.000 0.940 126 S HN 0.922 nan 8.310 nan 0.000 0.525 127 M N 1.435 121.018 119.600 -0.029 0.000 2.267 127 M HA -0.090 4.390 4.480 0.000 0.000 0.263 127 M C 1.422 177.708 176.300 -0.024 0.000 1.063 127 M CA 1.917 57.200 55.300 -0.028 0.000 1.090 127 M CB -1.145 31.440 32.600 -0.025 0.000 1.392 127 M HN 0.958 nan 8.290 nan 0.000 0.422 128 D N -0.377 120.011 120.400 -0.021 0.000 2.116 128 D HA -0.245 4.395 4.640 0.000 0.000 0.193 128 D C 1.658 177.948 176.300 -0.018 0.000 0.998 128 D CA 1.992 55.982 54.000 -0.017 0.000 0.836 128 D CB -0.285 40.507 40.800 -0.015 0.000 0.951 128 D HN 0.495 nan 8.370 nan 0.000 0.449 129 D N -1.039 119.348 120.400 -0.021 0.000 2.183 129 D HA 0.046 4.686 4.640 0.000 0.000 0.203 129 D C 1.958 178.242 176.300 -0.027 0.000 0.969 129 D CA 1.212 55.198 54.000 -0.022 0.000 0.842 129 D CB -0.346 40.440 40.800 -0.024 0.000 0.957 129 D HN 0.287 nan 8.370 nan 0.000 0.484 130 A N -0.121 122.680 122.820 -0.032 0.000 1.933 130 A HA -0.120 4.200 4.320 0.000 0.000 0.218 130 A C 2.455 180.021 177.584 -0.029 0.000 1.175 130 A CA 1.372 53.386 52.037 -0.037 0.000 0.628 130 A CB -0.692 18.283 19.000 -0.042 0.000 0.814 130 A HN 0.194 nan 8.150 nan 0.000 0.444 131 V N -0.144 119.757 119.914 -0.022 0.000 2.453 131 V HA -0.196 3.924 4.120 0.000 0.000 0.247 131 V C 2.596 178.682 176.094 -0.014 0.000 1.048 131 V CA 2.058 64.349 62.300 -0.015 0.000 1.049 131 V CB -0.739 31.078 31.823 -0.011 0.000 0.672 131 V HN 0.679 nan 8.190 nan 0.000 0.457 132 R N -0.131 120.360 120.500 -0.015 0.000 2.152 132 R HA -0.084 4.256 4.340 0.000 0.000 0.232 132 R C 1.757 178.048 176.300 -0.015 0.000 1.117 132 R CA 1.342 57.434 56.100 -0.013 0.000 0.981 132 R CB -0.115 30.177 30.300 -0.014 0.000 0.870 132 R HN 0.449 nan 8.270 nan 0.000 0.451 133 L N 0.720 121.930 121.223 -0.021 0.000 2.653 133 L HA 0.105 4.445 4.340 0.000 0.000 0.231 133 L C 0.094 176.948 176.870 -0.026 0.000 1.153 133 L CA -0.230 54.594 54.840 -0.026 0.000 0.933 133 L CB -0.057 41.982 42.059 -0.035 0.000 1.175 133 L HN 0.278 nan 8.230 nan 0.000 0.473 134 N N 0.457 119.146 118.700 -0.019 0.000 2.738 134 N HA -0.177 4.563 4.740 0.000 0.000 0.249 134 N C -0.254 175.243 175.510 -0.022 0.000 1.047 134 N CA 0.568 53.610 53.050 -0.014 0.000 0.707 134 N CB -0.895 37.585 38.487 -0.012 0.000 0.937 134 N HN 0.204 nan 8.380 nan 0.000 0.545 135 S N -0.672 115.011 115.700 -0.029 0.000 2.603 135 S HA 0.210 4.680 4.470 0.000 0.000 0.268 135 S C 1.424 176.006 174.600 -0.030 0.000 1.317 135 S CA -0.278 57.898 58.200 -0.040 0.000 1.012 135 S CB 1.372 64.542 63.200 -0.049 0.000 0.926 135 S HN 0.470 nan 8.310 nan 0.000 0.539 136 C N 1.323 120.601 119.300 -0.036 0.000 2.634 136 C HA 0.630 5.091 4.460 0.000 0.000 0.268 136 C C 1.165 176.141 174.990 -0.023 0.000 1.322 136 C CA 0.188 59.191 59.018 -0.025 0.000 1.737 136 C CB -1.491 26.231 27.740 -0.030 0.000 1.976 136 C HN 0.917 nan 8.230 nan 0.000 0.547 137 A N -0.267 122.531 122.820 -0.038 0.000 2.567 137 A HA 0.623 4.943 4.320 0.000 0.000 0.291 137 A C -1.328 176.222 177.584 -0.057 0.000 1.048 137 A CA -0.151 51.864 52.037 -0.036 0.000 0.661 137 A CB 0.430 19.416 19.000 -0.023 0.000 1.288 137 A HN 0.619 nan 8.150 nan 0.000 0.424 138 V N -2.047 117.832 119.914 -0.058 0.000 2.680 138 V HA 0.991 5.111 4.120 0.000 0.000 0.309 138 V C 0.068 176.113 176.094 -0.083 0.000 1.052 138 V CA -0.244 62.010 62.300 -0.077 0.000 0.908 138 V CB 1.074 32.855 31.823 -0.070 0.000 1.001 138 V HN 2.318 nan 8.190 nan 0.000 0.431 139 A N 2.699 125.453 122.820 -0.110 0.000 2.374 139 A HA 1.081 5.401 4.320 0.000 0.000 0.317 139 A C -0.125 177.374 177.584 -0.143 0.000 1.094 139 A CA -0.176 51.791 52.037 -0.117 0.000 0.765 139 A CB 1.750 20.674 19.000 -0.126 0.000 1.268 139 A HN 2.396 nan 8.150 nan 0.000 0.438 140 A N 0.974 123.717 122.820 -0.129 0.000 2.594 140 A HA 0.738 5.058 4.320 0.000 0.000 0.291 140 A C -1.236 176.265 177.584 -0.138 0.000 1.105 140 A CA -0.607 51.346 52.037 -0.140 0.000 0.694 140 A CB 1.207 20.143 19.000 -0.107 0.000 1.291 140 A HN 0.713 nan 8.150 nan 0.000 0.410 141 Q N 0.254 119.963 119.800 -0.151 0.000 2.230 141 Q HA 0.499 4.839 4.340 0.000 0.000 0.253 141 Q C -0.852 174.977 176.000 -0.286 0.000 0.919 141 Q CA -0.447 55.195 55.803 -0.267 0.000 0.908 141 Q CB 2.104 30.617 28.738 -0.375 0.000 1.245 141 Q HN 0.702 nan 8.270 nan 0.000 0.437 142 V N 3.222 122.945 119.914 -0.319 0.000 2.628 142 V HA 0.417 4.537 4.120 0.000 0.000 0.306 142 V C -1.633 174.291 176.094 -0.284 0.000 1.045 142 V CA -0.462 61.725 62.300 -0.187 0.000 0.905 142 V CB 1.190 32.967 31.823 -0.076 0.000 0.997 142 V HN 0.722 nan 8.190 nan 0.000 0.436 143 Y N 6.534 126.894 120.300 0.100 0.000 2.658 143 Y HA 0.486 5.036 4.550 0.000 0.000 0.362 143 Y C 0.383 176.369 175.900 0.143 0.000 1.017 143 Y CA -1.055 57.127 58.100 0.138 0.000 1.134 143 Y CB 0.477 39.014 38.460 0.129 0.000 1.144 143 Y HN 0.393 nan 8.280 nan 0.000 0.655 144 I N 1.083 121.799 120.570 0.244 0.000 2.775 144 I HA 0.039 4.209 4.170 0.000 0.000 0.290 144 I C 1.478 177.767 176.117 0.286 0.000 1.203 144 I CA 1.087 62.511 61.300 0.206 0.000 1.433 144 I CB -0.077 37.976 38.000 0.089 0.000 1.354 144 I HN 0.840 nan 8.210 nan 0.000 0.579 145 G N 4.477 113.396 108.800 0.198 0.000 2.267 145 G HA2 -0.261 3.700 3.960 0.000 0.000 0.257 145 G HA3 -0.261 3.700 3.960 0.000 0.000 0.257 145 G C 0.536 175.498 174.900 0.104 0.000 0.998 145 G CA 0.432 45.624 45.100 0.152 0.000 0.620 145 G HN 0.613 nan 8.290 nan 0.000 0.529 146 S N -0.468 115.316 115.700 0.141 0.000 2.655 146 S HA 0.463 4.933 4.470 0.000 0.000 0.265 146 S C 1.249 175.856 174.600 0.012 0.000 1.240 146 S CA 0.352 58.597 58.200 0.075 0.000 0.986 146 S CB 1.701 64.954 63.200 0.089 0.000 0.985 146 S HN 0.480 nan 8.310 nan 0.000 0.562 147 E N -0.372 119.781 120.200 -0.078 0.000 2.150 147 E HA -0.160 4.190 4.350 0.000 0.000 0.193 147 E C -0.174 176.220 176.600 -0.344 0.000 0.985 147 E CA 1.304 57.554 56.400 -0.248 0.000 0.814 147 E CB -0.045 29.424 29.700 -0.386 0.000 0.752 147 E HN 0.700 nan 8.360 nan 0.000 0.466 148 Y N 0.647 120.951 120.300 0.007 0.000 2.801 148 Y HA 0.185 4.735 4.550 0.000 0.000 0.318 148 Y C 1.334 177.299 175.900 0.109 0.000 1.073 148 Y CA -0.284 57.841 58.100 0.043 0.000 1.360 148 Y CB 0.243 38.701 38.460 -0.005 0.000 1.220 148 Y HN 0.140 nan 8.280 nan 0.000 0.536 149 E N -0.198 120.128 120.200 0.211 0.000 2.153 149 E HA -0.294 4.056 4.350 0.000 0.000 0.194 149 E C 1.531 178.261 176.600 0.217 0.000 0.988 149 E CA 1.435 57.971 56.400 0.227 0.000 0.811 149 E CB 0.087 29.891 29.700 0.173 0.000 0.746 149 E HN 0.691 nan 8.360 nan 0.000 0.466 150 H N 0.465 119.601 119.070 0.111 0.000 2.293 150 H HA -0.131 4.425 4.556 0.000 0.000 0.300 150 H C 2.166 177.554 175.328 0.100 0.000 1.082 150 H CA 2.359 58.459 56.048 0.087 0.000 1.308 150 H CB -0.171 29.633 29.762 0.069 0.000 1.375 150 H HN 0.076 nan 8.280 nan 0.000 0.495 151 Q N 0.497 120.387 119.800 0.148 0.000 2.096 151 Q HA -0.155 4.186 4.340 0.000 0.000 0.204 151 Q C 2.600 178.625 176.000 0.041 0.000 0.982 151 Q CA 2.184 58.025 55.803 0.064 0.000 0.850 151 Q CB -0.656 28.171 28.738 0.147 0.000 0.901 151 Q HN 0.624 nan 8.270 nan 0.000 0.422 152 S N -0.754 115.022 115.700 0.127 0.000 2.370 152 S HA -0.166 4.304 4.470 0.000 0.000 0.226 152 S C 1.999 176.618 174.600 0.031 0.000 1.033 152 S CA 1.445 59.723 58.200 0.129 0.000 1.011 152 S CB -0.638 62.720 63.200 0.265 0.000 0.852 152 S HN 0.450 nan 8.310 nan 0.000 0.457 153 I N 1.569 122.140 120.570 0.002 0.000 2.286 153 I HA -0.083 4.087 4.170 0.000 0.000 0.245 153 I C 2.769 178.840 176.117 -0.076 0.000 1.104 153 I CA 1.103 62.380 61.300 -0.038 0.000 1.397 153 I CB -0.277 37.702 38.000 -0.036 0.000 1.072 153 I HN 0.223 nan 8.210 nan 0.000 0.417 154 K N 0.734 121.054 120.400 -0.134 0.000 2.113 154 K HA -0.207 4.113 4.320 0.000 0.000 0.208 154 K C 1.903 178.459 176.600 -0.074 0.000 1.047 154 K CA 1.551 57.757 56.287 -0.135 0.000 0.928 154 K CB -0.232 32.156 32.500 -0.186 0.000 0.716 154 K HN 0.302 nan 8.250 nan 0.000 0.446 155 N N 0.956 119.624 118.700 -0.052 0.000 2.084 155 N HA -0.141 4.599 4.740 0.000 0.000 0.190 155 N C 1.726 177.209 175.510 -0.046 0.000 1.030 155 N CA 1.010 54.036 53.050 -0.040 0.000 0.849 155 N CB -0.237 38.236 38.487 -0.024 0.000 1.012 155 N HN 0.079 nan 8.380 nan 0.000 0.423 156 I N 1.418 121.960 120.570 -0.046 0.000 2.163 156 I HA -0.193 3.978 4.170 0.000 0.000 0.243 156 I C 2.276 178.366 176.117 -0.045 0.000 1.085 156 I CA 0.741 62.012 61.300 -0.048 0.000 1.347 156 I CB -0.996 36.976 38.000 -0.047 0.000 1.044 156 I HN 0.097 nan 8.210 nan 0.000 0.408 157 I N 0.502 121.045 120.570 -0.046 0.000 2.118 157 I HA -0.399 3.771 4.170 0.000 0.000 0.241 157 I C 2.781 178.876 176.117 -0.037 0.000 1.070 157 I CA 1.819 63.094 61.300 -0.041 0.000 1.327 157 I CB -0.335 37.637 38.000 -0.047 0.000 1.034 157 I HN 0.370 nan 8.210 nan 0.000 0.405 158 Q N 1.086 120.862 119.800 -0.039 0.000 2.096 158 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 158 Q C 2.294 178.274 176.000 -0.033 0.000 0.982 158 Q CA 1.698 57.481 55.803 -0.034 0.000 0.850 158 Q CB -0.194 28.524 28.738 -0.034 0.000 0.901 158 Q HN 0.528 nan 8.270 nan 0.000 0.422 159 L N 0.118 121.318 121.223 -0.038 0.000 2.093 159 L HA -0.144 4.196 4.340 0.000 0.000 0.208 159 L C 2.397 179.247 176.870 -0.034 0.000 1.085 159 L CA 0.677 55.493 54.840 -0.039 0.000 0.755 159 L CB -0.228 41.803 42.059 -0.048 0.000 0.904 159 L HN 0.183 nan 8.230 nan 0.000 0.435 160 V N -0.660 119.234 119.914 -0.033 0.000 2.453 160 V HA -0.248 3.872 4.120 0.000 0.000 0.247 160 V C 2.050 178.129 176.094 -0.025 0.000 1.048 160 V CA 1.612 63.895 62.300 -0.029 0.000 1.049 160 V CB -0.469 31.337 31.823 -0.030 0.000 0.672 160 V HN 0.387 nan 8.190 nan 0.000 0.457 161 D N 0.637 121.023 120.400 -0.025 0.000 2.123 161 D HA -0.142 4.498 4.640 0.000 0.000 0.196 161 D C 2.175 178.464 176.300 -0.019 0.000 0.992 161 D CA 1.773 55.761 54.000 -0.021 0.000 0.833 161 D CB -0.186 40.602 40.800 -0.020 0.000 0.954 161 D HN 0.454 nan 8.370 nan 0.000 0.455 162 A N 0.213 123.020 122.820 -0.021 0.000 1.930 162 A HA 0.127 4.447 4.320 0.000 0.000 0.215 162 A C 2.319 179.892 177.584 -0.019 0.000 1.176 162 A CA 1.624 53.649 52.037 -0.020 0.000 0.632 162 A CB -0.726 18.261 19.000 -0.023 0.000 0.819 162 A HN 0.286 nan 8.150 nan 0.000 0.445 163 G N -0.973 107.814 108.800 -0.022 0.000 2.422 163 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 163 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 163 G C 1.431 176.321 174.900 -0.017 0.000 1.140 163 G CA 1.056 46.144 45.100 -0.020 0.000 0.775 163 G HN 0.301 nan 8.290 nan 0.000 0.545 164 M N 0.634 120.223 119.600 -0.017 0.000 2.229 164 M HA 0.064 4.544 4.480 0.000 0.000 0.264 164 M C 2.278 178.571 176.300 -0.011 0.000 1.063 164 M CA 0.896 56.186 55.300 -0.015 0.000 1.114 164 M CB -0.704 31.886 32.600 -0.017 0.000 1.387 164 M HN 0.211 nan 8.290 nan 0.000 0.420 165 K N -0.961 119.432 120.400 -0.011 0.000 2.280 165 K HA -0.057 4.263 4.320 0.000 0.000 0.202 165 K C 1.717 178.314 176.600 -0.005 0.000 1.047 165 K CA 0.882 57.164 56.287 -0.008 0.000 0.942 165 K CB 0.201 32.695 32.500 -0.009 0.000 0.739 165 K HN 0.161 nan 8.250 nan 0.000 0.457 166 V N -0.807 119.103 119.914 -0.006 0.000 3.451 166 V HA 0.162 4.282 4.120 0.000 0.000 0.288 166 V C 0.496 176.593 176.094 0.005 0.000 1.502 166 V CA 0.719 63.018 62.300 -0.001 0.000 1.026 166 V CB 1.041 32.861 31.823 -0.005 0.000 0.840 166 V HN 0.505 nan 8.190 nan 0.000 0.437 167 G N 1.241 110.042 108.800 0.001 0.000 2.132 167 G HA2 -0.259 3.701 3.960 0.000 0.000 0.234 167 G HA3 -0.259 3.701 3.960 0.000 0.000 0.234 167 G C -0.099 174.799 174.900 -0.004 0.000 0.989 167 G CA 0.429 45.531 45.100 0.004 0.000 0.676 167 G HN 0.424 nan 8.290 nan 0.000 0.522 168 M N 1.624 121.218 119.600 -0.010 0.000 2.080 168 M HA 0.596 5.076 4.480 0.000 0.000 0.350 168 M C -2.314 173.976 176.300 -0.017 0.000 1.173 168 M CA -2.868 52.423 55.300 -0.014 0.000 1.052 168 M CB 1.148 33.737 32.600 -0.018 0.000 1.577 168 M HN -0.049 nan 8.290 nan 0.000 0.455 169 P HA 0.263 nan 4.420 nan 0.000 0.272 169 P C -1.088 176.203 177.300 -0.015 0.000 1.223 169 P CA -0.268 62.827 63.100 -0.008 0.000 0.784 169 P CB 0.611 32.319 31.700 0.014 0.000 0.923 170 T N 2.826 117.369 114.554 -0.017 0.000 2.807 170 T HA 0.506 4.856 4.350 0.000 0.000 0.279 170 T C -0.257 174.428 174.700 -0.024 0.000 0.993 170 T CA -0.393 61.690 62.100 -0.029 0.000 0.970 170 T CB 0.571 69.417 68.868 -0.035 0.000 0.950 170 T HN 0.313 nan 8.240 nan 0.000 0.441 171 M N 3.212 122.791 119.600 -0.034 0.000 2.149 171 M HA 0.636 5.116 4.480 0.000 0.000 0.342 171 M C -0.634 175.632 176.300 -0.057 0.000 1.068 171 M CA -0.823 54.457 55.300 -0.033 0.000 0.991 171 M CB 0.801 33.380 32.600 -0.035 0.000 1.596 171 M HN 0.714 nan 8.290 nan 0.000 0.439 172 A N 5.215 128.002 122.820 -0.054 0.000 2.274 172 A HA 0.658 4.978 4.320 0.000 0.000 0.309 172 A C -0.848 176.687 177.584 -0.081 0.000 1.226 172 A CA -0.602 51.393 52.037 -0.071 0.000 0.853 172 A CB 0.562 19.525 19.000 -0.061 0.000 1.146 172 A HN 0.642 nan 8.150 nan 0.000 0.518 173 V N 2.444 122.294 119.914 -0.108 0.000 2.435 173 V HA 0.492 4.612 4.120 0.000 0.000 0.290 173 V C 0.633 176.650 176.094 -0.129 0.000 1.030 173 V CA -0.337 61.891 62.300 -0.119 0.000 0.881 173 V CB 1.521 33.270 31.823 -0.123 0.000 0.983 173 V HN 0.960 nan 8.190 nan 0.000 0.445 174 T N 1.329 115.841 114.554 -0.070 0.000 2.739 174 T HA 0.572 4.922 4.350 0.000 0.000 0.298 174 T C 0.393 175.174 174.700 0.136 0.000 0.929 174 T CA -0.228 61.894 62.100 0.037 0.000 1.014 174 T CB 0.606 69.593 68.868 0.197 0.000 0.914 174 T HN 0.947 nan 8.240 nan 0.000 0.509 175 G N 2.309 111.079 108.800 -0.050 0.000 2.400 175 G HA2 0.599 4.559 3.960 0.000 0.000 0.301 175 G HA3 0.599 4.559 3.960 0.000 0.000 0.301 175 G C -0.640 174.480 174.900 0.366 0.000 1.154 175 G CA -0.704 44.457 45.100 0.102 0.000 0.852 175 G HN 0.792 nan 8.290 nan 0.000 0.511 183 D N -1.390 118.958 120.400 -0.086 0.000 2.525 183 D HA 0.022 4.662 4.640 0.000 0.000 0.249 183 D C 0.730 177.130 176.300 0.167 0.000 1.072 183 D CA -0.642 53.411 54.000 0.087 0.000 1.067 183 D CB 0.656 41.485 40.800 0.048 0.000 1.282 183 D HN -0.089 nan 8.370 nan 0.000 0.587 184 Q N 0.368 120.283 119.800 0.192 0.000 2.030 184 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 184 Q C 2.042 178.124 176.000 0.136 0.000 0.986 184 Q CA 2.089 58.016 55.803 0.207 0.000 0.843 184 Q CB -0.192 28.621 28.738 0.125 0.000 0.904 184 Q HN 0.689 nan 8.270 nan 0.000 0.420 185 R N -0.798 119.752 120.500 0.082 0.000 2.117 185 R HA -0.230 4.110 4.340 0.000 0.000 0.243 185 R C 2.259 178.576 176.300 0.028 0.000 1.143 185 R CA 1.775 57.902 56.100 0.046 0.000 0.968 185 R CB -1.155 29.169 30.300 0.040 0.000 0.863 185 R HN 0.396 nan 8.270 nan 0.000 0.444 186 Y N 0.972 121.216 120.300 -0.094 0.000 2.114 186 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 186 Y C 1.762 177.572 175.900 -0.151 0.000 1.143 186 Y CA 1.786 59.777 58.100 -0.182 0.000 1.135 186 Y CB -0.474 37.775 38.460 -0.353 0.000 0.980 186 Y HN -0.014 nan 8.280 nan 0.000 0.499 187 F N -0.093 119.842 119.950 -0.025 0.000 2.269 187 F HA -0.165 4.362 4.527 0.000 0.000 0.301 187 F C 2.687 178.387 175.800 -0.166 0.000 1.082 187 F CA 1.468 59.400 58.000 -0.113 0.000 1.360 187 F CB -1.102 37.964 39.000 0.111 0.000 1.041 187 F HN 0.009 nan 8.300 nan 0.000 0.512 188 S N 0.401 116.124 115.700 0.039 0.000 2.353 188 S HA -0.205 4.265 4.470 0.000 0.000 0.222 188 S C 2.116 176.664 174.600 -0.087 0.000 1.035 188 S CA 1.328 59.512 58.200 -0.027 0.000 1.025 188 S CB -0.696 62.490 63.200 -0.023 0.000 0.902 188 S HN 0.329 nan 8.310 nan 0.000 0.440 189 L N 1.600 122.737 121.223 -0.144 0.000 1.990 189 L HA -0.149 4.191 4.340 0.000 0.000 0.213 189 L C 2.357 179.118 176.870 -0.182 0.000 1.072 189 L CA 2.154 56.899 54.840 -0.158 0.000 0.755 189 L CB -0.851 41.098 42.059 -0.184 0.000 0.889 189 L HN 0.270 nan 8.230 nan 0.000 0.432 190 A N -1.094 121.541 122.820 -0.308 0.000 1.877 190 A HA -0.226 4.094 4.320 0.000 0.000 0.216 190 A C 2.354 179.881 177.584 -0.095 0.000 1.186 190 A CA 2.580 54.483 52.037 -0.223 0.000 0.620 190 A CB -1.472 17.345 19.000 -0.305 0.000 0.822 190 A HN 0.642 nan 8.150 nan 0.000 0.443 191 T N -1.601 112.917 114.554 -0.059 0.000 2.746 191 T HA -0.207 4.143 4.350 0.000 0.000 0.267 191 T C 1.965 176.632 174.700 -0.055 0.000 1.039 191 T CA 1.625 63.701 62.100 -0.041 0.000 1.142 191 T CB -0.292 68.554 68.868 -0.037 0.000 0.866 191 T HN 0.414 nan 8.240 nan 0.000 0.444 192 R N 1.464 121.927 120.500 -0.062 0.000 2.073 192 R HA 0.196 4.536 4.340 0.000 0.000 0.229 192 R C 2.402 178.672 176.300 -0.049 0.000 1.120 192 R CA 1.137 57.203 56.100 -0.057 0.000 0.967 192 R CB -0.968 29.298 30.300 -0.056 0.000 0.862 192 R HN 0.544 nan 8.270 nan 0.000 0.436 193 I N 0.563 121.102 120.570 -0.051 0.000 2.163 193 I HA -0.286 3.884 4.170 0.000 0.000 0.243 193 I C 2.307 178.402 176.117 -0.037 0.000 1.085 193 I CA 1.566 62.842 61.300 -0.039 0.000 1.347 193 I CB -0.696 37.282 38.000 -0.037 0.000 1.044 193 I HN 0.331 nan 8.210 nan 0.000 0.408 194 A N 0.885 123.680 122.820 -0.042 0.000 1.877 194 A HA -0.165 4.155 4.320 0.000 0.000 0.216 194 A C 2.569 180.129 177.584 -0.040 0.000 1.186 194 A CA 1.997 54.010 52.037 -0.040 0.000 0.620 194 A CB -0.819 18.154 19.000 -0.045 0.000 0.822 194 A HN 0.456 nan 8.150 nan 0.000 0.443 195 A N -0.506 122.289 122.820 -0.042 0.000 1.902 195 A HA -0.147 4.173 4.320 0.000 0.000 0.217 195 A C 1.979 179.540 177.584 -0.038 0.000 1.181 195 A CA 2.031 54.042 52.037 -0.042 0.000 0.623 195 A CB -0.484 18.487 19.000 -0.049 0.000 0.818 195 A HN 0.600 nan 8.150 nan 0.000 0.443 196 E N -1.079 119.099 120.200 -0.036 0.000 2.072 196 E HA -0.166 4.184 4.350 0.000 0.000 0.191 196 E C 1.946 178.529 176.600 -0.027 0.000 0.985 196 E CA 1.340 57.722 56.400 -0.031 0.000 0.801 196 E CB -0.196 29.487 29.700 -0.029 0.000 0.750 196 E HN 0.364 nan 8.360 nan 0.000 0.452 197 M N -1.108 118.475 119.600 -0.028 0.000 2.202 197 M HA -0.007 4.473 4.480 0.000 0.000 0.262 197 M C 1.696 177.980 176.300 -0.028 0.000 1.063 197 M CA 1.909 57.193 55.300 -0.027 0.000 1.097 197 M CB -0.515 32.067 32.600 -0.029 0.000 1.382 197 M HN 0.401 nan 8.290 nan 0.000 0.413 198 G N -2.127 106.655 108.800 -0.030 0.000 2.870 198 G HA2 0.082 4.042 3.960 0.000 0.000 0.216 198 G HA3 0.082 4.042 3.960 0.000 0.000 0.216 198 G C 0.193 175.074 174.900 -0.031 0.000 0.973 198 G CA -0.092 44.990 45.100 -0.030 0.000 0.807 198 G HN 0.742 nan 8.290 nan 0.000 0.573 199 A N 0.302 123.102 122.820 -0.033 0.000 2.520 199 A HA 0.562 4.883 4.320 0.000 0.000 0.245 199 A C 1.235 178.801 177.584 -0.030 0.000 1.072 199 A CA 1.006 53.024 52.037 -0.032 0.000 0.761 199 A CB 0.435 19.413 19.000 -0.036 0.000 1.004 199 A HN 0.329 nan 8.150 nan 0.000 0.499 200 Q N 1.054 120.841 119.800 -0.022 0.000 2.269 200 Q HA 0.220 4.560 4.340 0.000 0.000 0.201 200 Q C -0.152 175.841 176.000 -0.012 0.000 0.946 200 Q CA 1.087 56.877 55.803 -0.021 0.000 0.877 200 Q CB 0.099 28.831 28.738 -0.010 0.000 0.963 200 Q HN 0.799 nan 8.270 nan 0.000 0.472 201 I N 0.637 121.215 120.570 0.014 0.000 2.465 201 I HA 0.320 4.490 4.170 0.000 0.000 0.291 201 I C -0.851 175.274 176.117 0.013 0.000 1.014 201 I CA -1.028 60.301 61.300 0.047 0.000 1.093 201 I CB 1.923 40.003 38.000 0.133 0.000 1.267 201 I HN -0.101 nan 8.210 nan 0.000 0.431 202 I N 4.989 125.562 120.570 0.006 0.000 2.404 202 I HA 0.389 4.559 4.170 0.000 0.000 0.293 202 I C -0.135 175.973 176.117 -0.014 0.000 0.992 202 I CA -0.637 60.651 61.300 -0.019 0.000 1.149 202 I CB 1.597 39.575 38.000 -0.037 0.000 1.315 202 I HN 0.594 nan 8.210 nan 0.000 0.446 203 K N 3.788 124.158 120.400 -0.049 0.000 2.292 203 K HA 0.667 4.987 4.320 0.000 0.000 0.257 203 K C -0.668 175.836 176.600 -0.159 0.000 0.940 203 K CA -0.196 56.043 56.287 -0.081 0.000 0.811 203 K CB 1.795 34.241 32.500 -0.091 0.000 1.120 203 K HN 0.783 nan 8.250 nan 0.000 0.428 204 T N 1.772 116.202 114.554 -0.206 0.000 2.671 204 T HA 0.393 4.743 4.350 0.000 0.000 0.300 204 T C -1.718 172.720 174.700 -0.438 0.000 1.238 204 T CA -0.535 61.361 62.100 -0.341 0.000 1.020 204 T CB 0.276 69.026 68.868 -0.197 0.000 1.503 204 T HN 0.363 nan 8.240 nan 0.000 0.497 205 Y N 0.536 120.621 120.300 -0.359 0.000 2.376 205 Y HA 0.584 5.134 4.550 0.000 0.000 0.325 205 Y C -0.089 175.687 175.900 -0.206 0.000 1.199 205 Y CA -0.742 57.192 58.100 -0.276 0.000 1.206 205 Y CB 0.718 38.987 38.460 -0.318 0.000 1.229 205 Y HN 0.628 nan 8.280 nan 0.000 0.480 206 Y N 0.885 121.165 120.300 -0.033 0.000 2.301 206 Y HA 0.531 5.081 4.550 0.000 0.000 0.328 206 Y C -0.887 174.988 175.900 -0.043 0.000 1.242 206 Y CA -0.460 57.486 58.100 -0.257 0.000 1.323 206 Y CB 0.760 38.997 38.460 -0.371 0.000 1.266 206 Y HN 0.345 nan 8.280 nan 0.000 0.527 207 V N 6.371 125.762 119.914 -0.872 0.000 2.638 207 V HA 0.136 4.256 4.120 0.000 0.000 0.306 207 V C 0.280 176.043 176.094 -0.551 0.000 1.052 207 V CA -0.594 61.498 62.300 -0.347 0.000 0.885 207 V CB 1.824 33.691 31.823 0.072 0.000 0.999 207 V HN 0.962 nan 8.190 nan 0.000 0.424 208 E N 2.577 122.724 120.200 -0.088 0.000 2.150 208 E HA -0.070 4.280 4.350 0.000 0.000 0.193 208 E C 0.842 177.473 176.600 0.052 0.000 0.985 208 E CA 0.971 57.421 56.400 0.082 0.000 0.814 208 E CB 0.301 30.094 29.700 0.155 0.000 0.752 208 E HN 0.415 nan 8.360 nan 0.000 0.466 209 K N -0.827 119.594 120.400 0.035 0.000 2.450 209 K HA 0.304 4.624 4.320 0.000 0.000 0.257 209 K C -0.396 176.239 176.600 0.058 0.000 0.953 209 K CA 0.286 56.606 56.287 0.056 0.000 0.844 209 K CB 1.396 33.932 32.500 0.060 0.000 1.103 209 K HN 0.183 nan 8.250 nan 0.000 0.429 210 G N 4.085 112.925 108.800 0.067 0.000 2.131 210 G HA2 -0.273 3.687 3.960 0.000 0.000 0.223 210 G HA3 -0.273 3.687 3.960 0.000 0.000 0.223 210 G C 0.276 175.219 174.900 0.071 0.000 0.990 210 G CA 0.164 45.303 45.100 0.064 0.000 0.671 210 G HN 0.697 nan 8.290 nan 0.000 0.521 211 F N 1.413 121.298 119.950 -0.108 0.000 2.202 211 F HA -0.004 4.523 4.527 0.000 0.000 0.301 211 F C 2.376 178.146 175.800 -0.051 0.000 1.082 211 F CA 2.308 60.224 58.000 -0.139 0.000 1.313 211 F CB 0.086 38.906 39.000 -0.300 0.000 1.024 211 F HN 0.425 nan 8.300 nan 0.000 0.495 212 E N -0.024 120.188 120.200 0.020 0.000 2.085 212 E HA -0.266 4.084 4.350 0.000 0.000 0.194 212 E C 2.283 178.810 176.600 -0.122 0.000 0.994 212 E CA 1.490 57.861 56.400 -0.047 0.000 0.801 212 E CB -0.331 29.383 29.700 0.024 0.000 0.743 212 E HN 0.471 nan 8.360 nan 0.000 0.453 213 R N 0.484 120.932 120.500 -0.088 0.000 2.096 213 R HA -0.061 4.279 4.340 0.000 0.000 0.235 213 R C 2.486 178.706 176.300 -0.133 0.000 1.127 213 R CA 0.953 57.005 56.100 -0.081 0.000 0.968 213 R CB -0.224 30.054 30.300 -0.037 0.000 0.861 213 R HN 0.195 nan 8.270 nan 0.000 0.440 214 I N -0.124 120.321 120.570 -0.208 0.000 2.142 214 I HA -0.275 3.896 4.170 0.000 0.000 0.240 214 I C 2.171 178.099 176.117 -0.316 0.000 1.078 214 I CA 1.258 62.404 61.300 -0.257 0.000 1.343 214 I CB -0.355 37.435 38.000 -0.349 0.000 1.046 214 I HN 0.009 nan 8.210 nan 0.000 0.405 215 V N 1.186 120.823 119.914 -0.463 0.000 2.261 215 V HA -0.315 3.805 4.120 0.000 0.000 0.246 215 V C 2.743 178.722 176.094 -0.192 0.000 1.047 215 V CA 2.155 64.253 62.300 -0.337 0.000 1.015 215 V CB -0.946 30.681 31.823 -0.327 0.000 0.642 215 V HN 0.510 nan 8.190 nan 0.000 0.446 216 A N 0.201 122.927 122.820 -0.158 0.000 1.933 216 A HA -0.108 4.212 4.320 0.000 0.000 0.218 216 A C 2.309 179.838 177.584 -0.092 0.000 1.175 216 A CA 1.920 53.895 52.037 -0.103 0.000 0.628 216 A CB -1.045 17.908 19.000 -0.078 0.000 0.814 216 A HN 0.576 nan 8.150 nan 0.000 0.444 217 G N -1.921 106.819 108.800 -0.099 0.000 2.572 217 G HA2 0.076 4.036 3.960 0.000 0.000 0.216 217 G HA3 0.076 4.036 3.960 0.000 0.000 0.216 217 G C 0.592 175.444 174.900 -0.082 0.000 1.133 217 G CA 0.787 45.839 45.100 -0.080 0.000 0.791 217 G HN 0.506 nan 8.290 nan 0.000 0.538 218 C N 2.070 121.309 119.300 -0.101 0.000 2.347 218 C HA 0.545 5.005 4.460 0.000 0.000 0.353 218 C C -1.022 173.915 174.990 -0.087 0.000 1.273 218 C CA -1.879 57.083 59.018 -0.093 0.000 1.861 218 C CB 1.510 29.184 27.740 -0.108 0.000 2.420 218 C HN 0.234 nan 8.230 nan 0.000 0.542 219 P HA 0.080 nan 4.420 nan 0.000 0.255 219 P C -0.141 177.110 177.300 -0.081 0.000 1.248 219 P CA 0.663 63.720 63.100 -0.071 0.000 0.807 219 P CB -0.100 31.566 31.700 -0.057 0.000 1.150 220 V N -5.428 114.432 119.914 -0.089 0.000 3.160 220 V HA 0.686 4.806 4.120 0.000 0.000 0.310 220 V C -3.175 172.843 176.094 -0.125 0.000 1.181 220 V CA -3.399 58.837 62.300 -0.106 0.000 1.047 220 V CB 1.217 32.991 31.823 -0.082 0.000 1.068 220 V HN -0.372 nan 8.190 nan 0.000 0.441 221 P HA 0.320 nan 4.420 nan 0.000 0.265 221 P C -0.697 176.572 177.300 -0.052 0.000 1.187 221 P CA 0.517 63.493 63.100 -0.206 0.000 0.766 221 P CB 0.274 31.659 31.700 -0.526 0.000 0.820 222 I N 2.605 123.171 120.570 -0.006 0.000 2.474 222 I HA 0.348 4.518 4.170 0.000 0.000 0.294 222 I C -0.438 175.754 176.117 0.126 0.000 1.005 222 I CA -0.866 60.459 61.300 0.041 0.000 1.113 222 I CB 1.962 39.959 38.000 -0.005 0.000 1.289 222 I HN -0.021 nan 8.210 nan 0.000 0.436 223 V N 6.645 126.626 119.914 0.111 0.000 2.735 223 V HA 0.497 4.617 4.120 0.000 0.000 0.310 223 V C -0.356 175.773 176.094 0.058 0.000 1.061 223 V CA -0.662 61.702 62.300 0.105 0.000 0.913 223 V CB 2.309 34.177 31.823 0.075 0.000 1.005 223 V HN 0.553 nan 8.190 nan 0.000 0.428 224 I N 1.829 122.437 120.570 0.063 0.000 2.460 224 I HA 0.948 5.118 4.170 0.000 0.000 0.298 224 I C 0.170 176.278 176.117 -0.016 0.000 0.989 224 I CA -0.462 60.852 61.300 0.022 0.000 1.173 224 I CB 1.768 39.809 38.000 0.068 0.000 1.338 224 I HN 0.606 nan 8.210 nan 0.000 0.456 225 A N 4.019 126.777 122.820 -0.104 0.000 2.316 225 A HA 0.625 4.945 4.320 0.000 0.000 0.284 225 A C 1.171 178.847 177.584 0.154 0.000 1.115 225 A CA 0.009 52.035 52.037 -0.018 0.000 0.812 225 A CB 0.778 19.672 19.000 -0.177 0.000 1.064 225 A HN 1.055 nan 8.150 nan 0.000 0.489 226 G N 0.530 109.438 108.800 0.181 0.000 2.403 226 G HA2 0.419 4.379 3.960 0.000 0.000 0.216 226 G HA3 0.419 4.379 3.960 0.000 0.000 0.216 226 G C 1.143 176.163 174.900 0.200 0.000 1.154 226 G CA 0.977 46.168 45.100 0.151 0.000 0.784 226 G HN 2.305 nan 8.290 nan 0.000 0.538 227 G N 0.124 109.097 108.800 0.290 0.000 2.632 227 G HA2 -0.168 3.792 3.960 0.000 0.000 0.224 227 G HA3 -0.168 3.792 3.960 0.000 0.000 0.224 227 G C 0.118 175.078 174.900 0.100 0.000 1.341 227 G CA 0.044 45.273 45.100 0.214 0.000 0.880 227 G HN 1.078 nan 8.290 nan 0.000 0.566 228 K N 0.199 120.626 120.400 0.045 0.000 2.380 228 K HA 0.466 4.786 4.320 0.000 0.000 0.267 228 K C 0.494 177.080 176.600 -0.023 0.000 0.990 228 K CA 0.280 56.571 56.287 0.006 0.000 0.946 228 K CB 0.586 33.085 32.500 -0.001 0.000 0.937 228 K HN 0.681 nan 8.250 nan 0.000 0.491 229 K N 2.294 122.658 120.400 -0.060 0.000 2.489 229 K HA 0.070 4.390 4.320 0.000 0.000 0.278 229 K C -0.964 175.602 176.600 -0.057 0.000 1.000 229 K CA 0.245 56.479 56.287 -0.088 0.000 1.012 229 K CB 0.225 32.657 32.500 -0.113 0.000 0.903 229 K HN 0.597 nan 8.250 nan 0.000 0.485 230 L N 5.478 126.665 121.223 -0.061 0.000 2.309 230 L HA 0.579 4.919 4.340 0.000 0.000 0.261 230 L C -2.127 174.714 176.870 -0.049 0.000 1.021 230 L CA -2.777 52.038 54.840 -0.042 0.000 0.823 230 L CB 2.042 44.080 42.059 -0.035 0.000 1.366 230 L HN 0.687 nan 8.230 nan 0.000 0.423 231 P HA 0.026 nan 4.420 nan 0.000 0.265 231 P C -0.332 176.944 177.300 -0.039 0.000 1.193 231 P CA 0.032 63.127 63.100 -0.009 0.000 0.765 231 P CB 0.951 32.666 31.700 0.026 0.000 0.823 232 E N 2.525 122.665 120.200 -0.099 0.000 2.070 232 E HA -0.233 4.117 4.350 0.000 0.000 0.197 232 E C 2.076 178.607 176.600 -0.116 0.000 1.004 232 E CA 1.349 57.591 56.400 -0.263 0.000 0.805 232 E CB -0.500 28.760 29.700 -0.732 0.000 0.744 232 E HN 0.402 nan 8.360 nan 0.000 0.451 233 R N 0.944 121.516 120.500 0.120 0.000 2.119 233 R HA -0.232 4.108 4.340 0.000 0.000 0.246 233 R C 1.803 178.145 176.300 0.070 0.000 1.146 233 R CA 1.921 58.183 56.100 0.270 0.000 0.962 233 R CB -0.171 30.288 30.300 0.264 0.000 0.863 233 R HN 0.363 nan 8.270 nan 0.000 0.442 234 E N -0.676 119.536 120.200 0.021 0.000 2.107 234 E HA -0.087 4.263 4.350 0.000 0.000 0.191 234 E C 1.963 178.540 176.600 -0.039 0.000 0.982 234 E CA 0.842 57.235 56.400 -0.011 0.000 0.809 234 E CB -0.050 29.644 29.700 -0.010 0.000 0.756 234 E HN 0.421 nan 8.360 nan 0.000 0.459 235 A N 1.548 124.334 122.820 -0.058 0.000 1.877 235 A HA -0.163 4.157 4.320 0.000 0.000 0.216 235 A C 2.221 179.762 177.584 -0.072 0.000 1.186 235 A CA 1.019 53.010 52.037 -0.077 0.000 0.620 235 A CB -0.739 18.200 19.000 -0.101 0.000 0.822 235 A HN 0.117 nan 8.150 nan 0.000 0.443 236 L N -0.719 120.466 121.223 -0.063 0.000 2.013 236 L HA -0.231 4.109 4.340 0.000 0.000 0.212 236 L C 2.770 179.659 176.870 0.031 0.000 1.073 236 L CA 1.718 56.548 54.840 -0.017 0.000 0.753 236 L CB -0.629 41.428 42.059 -0.003 0.000 0.890 236 L HN 0.434 nan 8.230 nan 0.000 0.432 237 E N 0.233 120.437 120.200 0.006 0.000 2.085 237 E HA -0.284 4.066 4.350 0.000 0.000 0.194 237 E C 2.157 178.746 176.600 -0.019 0.000 0.994 237 E CA 1.806 58.213 56.400 0.012 0.000 0.801 237 E CB -0.157 29.524 29.700 -0.031 0.000 0.743 237 E HN 0.492 nan 8.360 nan 0.000 0.453 238 M N -0.095 119.425 119.600 -0.133 0.000 2.080 238 M HA -0.211 4.270 4.480 0.000 0.000 0.260 238 M C 2.511 178.610 176.300 -0.335 0.000 1.068 238 M CA 1.810 56.898 55.300 -0.354 0.000 1.109 238 M CB -0.409 32.016 32.600 -0.291 0.000 1.342 238 M HN 0.125 nan 8.290 nan 0.000 0.405 239 C N 0.002 119.216 119.300 -0.143 0.000 2.393 239 C HA -0.230 4.230 4.460 0.000 0.000 0.276 239 C C 2.327 177.293 174.990 -0.041 0.000 1.215 239 C CA 1.421 60.389 59.018 -0.083 0.000 1.743 239 C CB -1.639 26.094 27.740 -0.012 0.000 2.044 239 C HN 0.929 nan 8.230 nan 0.000 0.464 240 W N 1.011 122.240 121.300 -0.119 0.000 2.338 240 W HA -0.200 4.460 4.660 0.000 0.000 0.304 240 W C 2.544 179.018 176.519 -0.074 0.000 1.212 240 W CA 1.695 59.000 57.345 -0.067 0.000 1.264 240 W CB -0.329 29.104 29.460 -0.045 0.000 1.142 240 W HN 0.343 nan 8.180 nan 0.000 0.512 241 Q N 0.088 119.981 119.800 0.155 0.000 2.050 241 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 241 Q C 2.406 178.351 176.000 -0.091 0.000 0.980 241 Q CA 1.905 57.739 55.803 0.051 0.000 0.840 241 Q CB -1.385 27.311 28.738 -0.070 0.000 0.898 241 Q HN 0.432 nan 8.270 nan 0.000 0.424 242 A N 1.474 124.146 122.820 -0.247 0.000 1.865 242 A HA -0.190 4.130 4.320 0.000 0.000 0.217 242 A C 2.097 179.697 177.584 0.028 0.000 1.191 242 A CA 1.481 53.452 52.037 -0.110 0.000 0.623 242 A CB -0.608 18.279 19.000 -0.187 0.000 0.826 242 A HN 0.267 nan 8.150 nan 0.000 0.444 243 I N 0.359 120.864 120.570 -0.107 0.000 2.179 243 I HA -0.224 3.946 4.170 0.000 0.000 0.242 243 I C 2.203 178.191 176.117 -0.215 0.000 1.088 243 I CA 2.189 63.407 61.300 -0.137 0.000 1.357 243 I CB -1.661 36.215 38.000 -0.206 0.000 1.051 243 I HN 0.434 nan 8.210 nan 0.000 0.409 244 D N 0.792 120.920 120.400 -0.452 0.000 2.190 244 D HA -0.234 4.406 4.640 0.000 0.000 0.200 244 D C 1.846 178.051 176.300 -0.159 0.000 0.992 244 D CA 1.305 55.003 54.000 -0.503 0.000 0.854 244 D CB 0.020 40.245 40.800 -0.958 0.000 0.936 244 D HN 0.415 nan 8.370 nan 0.000 0.462 245 Q N -1.474 118.327 119.800 0.002 0.000 2.222 245 Q HA 0.319 4.659 4.340 0.000 0.000 0.206 245 Q C 0.850 176.945 176.000 0.158 0.000 0.877 245 Q CA 0.340 56.238 55.803 0.157 0.000 0.958 245 Q CB 0.925 29.890 28.738 0.378 0.000 1.075 245 Q HN 0.366 nan 8.270 nan 0.000 0.483 246 G N 0.244 109.092 108.800 0.079 0.000 2.163 246 G HA2 -0.242 3.718 3.960 0.000 0.000 0.213 246 G HA3 -0.242 3.718 3.960 0.000 0.000 0.213 246 G C 0.246 175.182 174.900 0.060 0.000 0.991 246 G CA -0.180 44.939 45.100 0.032 0.000 0.653 246 G HN 0.496 nan 8.290 nan 0.000 0.518 247 A N 0.159 123.086 122.820 0.178 0.000 2.425 247 A HA 0.690 5.010 4.320 0.000 0.000 0.242 247 A C 1.413 179.055 177.584 0.098 0.000 1.077 247 A CA 1.163 53.313 52.037 0.189 0.000 0.781 247 A CB 0.472 19.652 19.000 0.300 0.000 1.020 247 A HN 1.020 nan 8.150 nan 0.000 0.494 248 S N -0.032 115.739 115.700 0.119 0.000 2.540 248 S HA 0.463 4.933 4.470 0.000 0.000 0.218 248 S C 0.659 175.413 174.600 0.257 0.000 0.977 248 S CA 0.348 58.641 58.200 0.155 0.000 0.918 248 S CB 0.186 63.453 63.200 0.111 0.000 0.806 248 S HN 1.498 nan 8.310 nan 0.000 0.496 249 G N 0.897 109.807 108.800 0.184 0.000 2.523 249 G HA2 0.509 4.469 3.960 0.000 0.000 0.291 249 G HA3 0.509 4.469 3.960 0.000 0.000 0.291 249 G C -1.668 173.279 174.900 0.079 0.000 1.450 249 G CA -0.285 44.883 45.100 0.113 0.000 0.790 249 G HN 0.553 nan 8.290 nan 0.000 0.496 250 V N -1.762 118.181 119.914 0.047 0.000 2.789 250 V HA 0.849 4.969 4.120 0.000 0.000 0.311 250 V C -1.664 174.451 176.094 0.035 0.000 1.073 250 V CA -0.961 61.361 62.300 0.037 0.000 0.921 250 V CB 2.134 33.970 31.823 0.021 0.000 1.009 250 V HN 0.816 nan 8.190 nan 0.000 0.426 251 D N 5.256 125.682 120.400 0.043 0.000 2.440 251 D HA 0.470 5.110 4.640 0.000 0.000 0.239 251 D C -0.461 175.901 176.300 0.103 0.000 1.084 251 D CA -0.478 53.566 54.000 0.073 0.000 0.843 251 D CB 1.453 42.293 40.800 0.068 0.000 1.097 251 D HN 0.553 nan 8.370 nan 0.000 0.531 252 M N 3.745 123.411 119.600 0.111 0.000 2.069 252 M HA 0.345 4.825 4.480 0.000 0.000 0.349 252 M C 1.081 177.506 176.300 0.208 0.000 1.194 252 M CA -0.511 54.852 55.300 0.107 0.000 1.081 252 M CB 0.786 33.409 32.600 0.038 0.000 1.500 252 M HN 0.541 nan 8.290 nan 0.000 0.438 253 G N 2.948 111.929 108.800 0.302 0.000 2.648 253 G HA2 -0.044 3.916 3.960 0.000 0.000 0.217 253 G HA3 -0.044 3.916 3.960 0.000 0.000 0.217 253 G C 1.408 176.300 174.900 -0.014 0.000 1.386 253 G CA 0.138 45.669 45.100 0.719 0.000 0.920 253 G HN 0.529 nan 8.290 nan 0.000 0.540 254 R N 0.624 120.862 120.500 -0.437 0.000 2.103 254 R HA -0.034 4.306 4.340 0.000 0.000 0.242 254 R C 2.285 178.127 176.300 -0.763 0.000 1.142 254 R CA 1.318 56.751 56.100 -1.112 0.000 0.960 254 R CB -0.384 29.674 30.300 -0.403 0.000 0.858 254 R HN 0.275 nan 8.270 nan 0.000 0.439 255 N N -0.061 118.431 118.700 -0.347 0.000 2.585 255 N HA -0.098 4.642 4.740 0.000 0.000 0.188 255 N C 1.102 176.482 175.510 -0.218 0.000 1.102 255 N CA 1.010 53.925 53.050 -0.225 0.000 0.920 255 N CB 0.216 38.630 38.487 -0.121 0.000 0.963 255 N HN 0.323 nan 8.380 nan 0.000 0.447 256 I N -0.886 119.532 120.570 -0.254 0.000 3.523 256 I HA -0.045 4.125 4.170 0.000 0.000 0.244 256 I C 1.609 177.666 176.117 -0.100 0.000 1.110 256 I CA 0.176 61.417 61.300 -0.098 0.000 1.517 256 I CB -0.566 37.481 38.000 0.078 0.000 1.505 256 I HN -0.098 nan 8.210 nan 0.000 0.460 257 F N 1.258 121.214 119.950 0.010 0.000 2.333 257 F HA -0.099 4.428 4.527 0.000 0.000 0.300 257 F C 2.242 178.027 175.800 -0.026 0.000 1.083 257 F CA 0.868 58.861 58.000 -0.012 0.000 1.395 257 F CB -0.986 38.015 39.000 0.002 0.000 1.056 257 F HN 0.085 nan 8.300 nan 0.000 0.529 258 Q N 0.462 120.029 119.800 -0.388 0.000 2.354 258 Q HA 0.057 4.397 4.340 0.000 0.000 0.203 258 Q C 1.081 177.000 176.000 -0.134 0.000 0.933 258 Q CA 0.200 55.865 55.803 -0.230 0.000 0.901 258 Q CB 0.146 28.693 28.738 -0.318 0.000 1.007 258 Q HN 0.380 nan 8.270 nan 0.000 0.495 259 S N 0.916 116.539 115.700 -0.129 0.000 2.563 259 S HA -0.075 4.395 4.470 0.000 0.000 0.284 259 S C 0.552 175.135 174.600 -0.029 0.000 1.331 259 S CA -0.365 57.804 58.200 -0.051 0.000 1.047 259 S CB 0.477 63.658 63.200 -0.032 0.000 0.859 259 S HN 0.187 nan 8.310 nan 0.000 0.514 260 D N 1.321 121.716 120.400 -0.010 0.000 2.264 260 D HA -0.041 4.599 4.640 0.000 0.000 0.208 260 D C 0.229 176.304 176.300 -0.375 0.000 0.966 260 D CA 1.200 55.095 54.000 -0.175 0.000 0.864 260 D CB -0.063 40.617 40.800 -0.200 0.000 0.933 260 D HN 0.627 nan 8.370 nan 0.000 0.499 261 H N -0.726 118.370 119.070 0.043 0.000 2.336 261 H HA 0.189 4.745 4.556 0.000 0.000 0.230 261 H C -1.742 173.620 175.328 0.056 0.000 1.426 261 H CA -1.375 54.698 56.048 0.041 0.000 1.359 261 H CB 1.551 31.331 29.762 0.031 0.000 1.555 261 H HN -0.017 nan 8.280 nan 0.000 0.512 262 P HA -0.181 nan 4.420 nan 0.000 0.213 262 P C 1.918 179.222 177.300 0.006 0.000 1.170 262 P CA 0.771 63.889 63.100 0.030 0.000 0.898 262 P CB 0.448 32.152 31.700 0.007 0.000 0.787 263 V N 0.087 119.973 119.914 -0.048 0.000 2.332 263 V HA -0.292 3.828 4.120 0.000 0.000 0.248 263 V C 2.475 178.490 176.094 -0.131 0.000 1.055 263 V CA 2.279 64.462 62.300 -0.194 0.000 1.038 263 V CB -1.783 29.871 31.823 -0.281 0.000 0.651 263 V HN 0.109 nan 8.190 nan 0.000 0.450 264 A N -0.636 122.182 122.820 -0.004 0.000 1.883 264 A HA -0.304 4.016 4.320 0.000 0.000 0.217 264 A C 2.167 179.832 177.584 0.135 0.000 1.186 264 A CA 2.506 54.582 52.037 0.065 0.000 0.624 264 A CB -0.582 18.466 19.000 0.080 0.000 0.822 264 A HN 0.463 nan 8.150 nan 0.000 0.444 265 M N -0.184 119.490 119.600 0.123 0.000 2.080 265 M HA -0.134 4.346 4.480 0.000 0.000 0.260 265 M C 2.133 178.407 176.300 -0.044 0.000 1.068 265 M CA 1.904 57.176 55.300 -0.048 0.000 1.109 265 M CB -0.699 31.833 32.600 -0.113 0.000 1.342 265 M HN 0.462 nan 8.290 nan 0.000 0.405 266 M N -0.272 119.311 119.600 -0.028 0.000 2.108 266 M HA -0.268 4.212 4.480 0.000 0.000 0.261 266 M C 1.878 178.171 176.300 -0.012 0.000 1.066 266 M CA 1.788 57.080 55.300 -0.014 0.000 1.107 266 M CB -0.775 31.827 32.600 0.003 0.000 1.356 266 M HN 0.233 nan 8.290 nan 0.000 0.406 267 K N 0.602 120.989 120.400 -0.022 0.000 2.147 267 K HA -0.053 4.267 4.320 0.000 0.000 0.205 267 K C 2.150 178.771 176.600 0.034 0.000 1.049 267 K CA 1.425 57.718 56.287 0.010 0.000 0.936 267 K CB -0.462 32.039 32.500 0.000 0.000 0.722 267 K HN 0.306 nan 8.250 nan 0.000 0.446 268 A N 1.759 124.594 122.820 0.026 0.000 1.858 268 A HA -0.132 4.188 4.320 0.000 0.000 0.216 268 A C 2.528 180.127 177.584 0.025 0.000 1.190 268 A CA 1.665 53.719 52.037 0.028 0.000 0.617 268 A CB -0.836 18.145 19.000 -0.032 0.000 0.827 268 A HN 0.075 nan 8.150 nan 0.000 0.443 269 V N 0.563 120.474 119.914 -0.005 0.000 2.343 269 V HA -0.319 3.801 4.120 0.000 0.000 0.247 269 V C 2.672 178.763 176.094 -0.006 0.000 1.051 269 V CA 2.118 64.416 62.300 -0.002 0.000 1.036 269 V CB -1.089 30.726 31.823 -0.014 0.000 0.654 269 V HN 0.621 nan 8.190 nan 0.000 0.451 270 Q N 0.318 120.098 119.800 -0.034 0.000 2.077 270 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 270 Q C 2.482 178.455 176.000 -0.044 0.000 0.989 270 Q CA 2.027 57.758 55.803 -0.121 0.000 0.853 270 Q CB -0.577 28.104 28.738 -0.096 0.000 0.907 270 Q HN 0.667 nan 8.270 nan 0.000 0.418 271 A N 0.932 123.806 122.820 0.091 0.000 1.865 271 A HA -0.149 4.171 4.320 0.000 0.000 0.217 271 A C 2.476 180.155 177.584 0.160 0.000 1.191 271 A CA 1.684 53.840 52.037 0.198 0.000 0.623 271 A CB -0.927 18.179 19.000 0.176 0.000 0.826 271 A HN 0.203 nan 8.150 nan 0.000 0.444 272 V N -0.412 119.581 119.914 0.132 0.000 2.287 272 V HA -0.256 3.865 4.120 0.000 0.000 0.248 272 V C 2.590 178.729 176.094 0.076 0.000 1.053 272 V CA 2.155 64.545 62.300 0.150 0.000 1.027 272 V CB -0.814 31.104 31.823 0.157 0.000 0.646 272 V HN 0.384 nan 8.190 nan 0.000 0.447 273 V N -0.612 119.338 119.914 0.060 0.000 2.229 273 V HA -0.241 3.879 4.120 0.000 0.000 0.243 273 V C 2.233 178.384 176.094 0.095 0.000 1.042 273 V CA 2.249 64.597 62.300 0.080 0.000 1.000 273 V CB -0.819 31.099 31.823 0.159 0.000 0.637 273 V HN 0.621 nan 8.190 nan 0.000 0.446 274 H N -1.408 117.546 119.070 -0.193 0.000 2.384 274 H HA 0.005 4.561 4.556 0.000 0.000 0.300 274 H C 2.024 177.199 175.328 -0.256 0.000 1.057 274 H CA 1.299 57.161 56.048 -0.309 0.000 1.370 274 H CB 0.246 29.664 29.762 -0.572 0.000 1.417 274 H HN 0.486 nan 8.280 nan 0.000 0.527 275 H N -0.501 118.669 119.070 0.167 0.000 2.622 275 H HA 0.092 4.648 4.556 0.000 0.000 0.269 275 H C 0.734 176.117 175.328 0.092 0.000 0.977 275 H CA -0.026 56.088 56.048 0.110 0.000 1.179 275 H CB 0.599 30.420 29.762 0.098 0.000 1.458 275 H HN 0.355 nan 8.280 nan 0.000 0.531 276 N N 0.529 119.335 118.700 0.175 0.000 2.984 276 N HA -0.160 4.580 4.740 0.000 0.000 0.227 276 N C -0.263 175.384 175.510 0.227 0.000 0.903 276 N CA 0.461 53.602 53.050 0.151 0.000 0.995 276 N CB -0.597 37.967 38.487 0.128 0.000 1.065 276 N HN 0.360 nan 8.380 nan 0.000 0.585 277 E N 1.340 121.679 120.200 0.232 0.000 2.467 277 E HA -0.021 4.329 4.350 0.000 0.000 0.264 277 E C 0.874 177.666 176.600 0.320 0.000 1.020 277 E CA 0.619 57.153 56.400 0.223 0.000 0.945 277 E CB 0.501 30.309 29.700 0.179 0.000 0.942 277 E HN 0.354 nan 8.360 nan 0.000 0.449 278 T N -0.185 114.499 114.554 0.217 0.000 2.860 278 T HA 0.289 4.639 4.350 0.000 0.000 0.299 278 T C 1.346 176.016 174.700 -0.049 0.000 1.045 278 T CA -0.007 62.125 62.100 0.052 0.000 1.071 278 T CB 1.193 70.016 68.868 -0.075 0.000 0.985 278 T HN 0.414 nan 8.240 nan 0.000 0.537 279 A N 2.814 125.428 122.820 -0.344 0.000 1.903 279 A HA -0.145 4.175 4.320 0.000 0.000 0.219 279 A C 2.028 179.598 177.584 -0.023 0.000 1.191 279 A CA 2.347 54.308 52.037 -0.128 0.000 0.638 279 A CB -1.224 17.635 19.000 -0.235 0.000 0.823 279 A HN 0.947 nan 8.150 nan 0.000 0.451 280 D N -0.688 119.661 120.400 -0.086 0.000 2.092 280 D HA -0.143 4.498 4.640 0.000 0.000 0.193 280 D C 2.201 178.532 176.300 0.051 0.000 0.994 280 D CA 1.398 55.380 54.000 -0.030 0.000 0.828 280 D CB -0.444 40.304 40.800 -0.088 0.000 0.963 280 D HN 0.441 nan 8.370 nan 0.000 0.450 281 R N 0.667 121.188 120.500 0.035 0.000 2.096 281 R HA -0.138 4.202 4.340 0.000 0.000 0.240 281 R C 2.315 178.682 176.300 0.112 0.000 1.139 281 R CA 1.383 57.523 56.100 0.067 0.000 0.952 281 R CB -0.531 29.805 30.300 0.060 0.000 0.854 281 R HN 0.154 nan 8.270 nan 0.000 0.436 282 A N 0.887 123.779 122.820 0.119 0.000 1.869 282 A HA -0.283 4.037 4.320 0.000 0.000 0.218 282 A C 2.064 179.749 177.584 0.169 0.000 1.203 282 A CA 1.767 53.883 52.037 0.131 0.000 0.638 282 A CB -1.160 17.918 19.000 0.129 0.000 0.831 282 A HN 0.559 nan 8.150 nan 0.000 0.450 283 Y N 0.639 120.974 120.300 0.059 0.000 2.151 283 Y HA -0.281 4.270 4.550 0.000 0.000 0.284 283 Y C 2.375 178.365 175.900 0.149 0.000 1.166 283 Y CA 2.293 60.460 58.100 0.111 0.000 1.163 283 Y CB -0.161 38.334 38.460 0.059 0.000 0.974 283 Y HN 0.510 nan 8.280 nan 0.000 0.511 284 E N 0.188 120.648 120.200 0.432 0.000 2.051 284 E HA -0.227 4.123 4.350 0.000 0.000 0.192 284 E C 2.235 178.916 176.600 0.135 0.000 0.991 284 E CA 1.429 57.995 56.400 0.277 0.000 0.799 284 E CB -0.383 29.398 29.700 0.135 0.000 0.748 284 E HN 0.519 nan 8.360 nan 0.000 0.449 285 L N 0.740 122.024 121.223 0.102 0.000 2.275 285 L HA -0.135 4.205 4.340 0.000 0.000 0.215 285 L C 2.153 179.038 176.870 0.025 0.000 1.119 285 L CA 1.609 56.476 54.840 0.046 0.000 0.790 285 L CB -1.334 40.755 42.059 0.050 0.000 0.919 285 L HN 0.143 nan 8.230 nan 0.000 0.443 286 Y N 1.514 121.755 120.300 -0.098 0.000 2.053 286 Y HA -0.262 4.288 4.550 0.000 0.000 0.277 286 Y C 2.487 178.248 175.900 -0.230 0.000 1.159 286 Y CA 2.252 60.216 58.100 -0.228 0.000 1.125 286 Y CB -0.851 37.320 38.460 -0.482 0.000 0.969 286 Y HN 0.166 nan 8.280 nan 0.000 0.492 287 L N -0.212 120.696 121.223 -0.526 0.000 2.083 287 L HA -0.226 4.114 4.340 0.000 0.000 0.209 287 L C 2.962 179.654 176.870 -0.297 0.000 1.083 287 L CA 1.774 56.318 54.840 -0.494 0.000 0.752 287 L CB -0.916 41.076 42.059 -0.111 0.000 0.899 287 L HN 0.401 nan 8.230 nan 0.000 0.433 288 S N -0.255 115.353 115.700 -0.153 0.000 2.368 288 S HA -0.250 4.220 4.470 0.000 0.000 0.226 288 S C 1.922 176.448 174.600 -0.124 0.000 1.044 288 S CA 1.782 59.923 58.200 -0.099 0.000 1.062 288 S CB -0.205 62.969 63.200 -0.043 0.000 0.931 288 S HN 0.422 nan 8.310 nan 0.000 0.440 289 E N 1.249 121.363 120.200 -0.143 0.000 2.358 289 E HA 0.108 4.458 4.350 0.000 0.000 0.195 289 E C 0.877 177.395 176.600 -0.136 0.000 1.010 289 E CA 0.321 56.654 56.400 -0.112 0.000 0.856 289 E CB -0.173 29.485 29.700 -0.070 0.000 0.795 289 E HN 0.634 nan 8.360 nan 0.000 0.504 290 K N 0.000 120.244 120.400 -0.261 0.000 2.780 290 K HA 0.000 4.320 4.320 0.000 0.000 0.191 290 K CA 0.000 56.149 56.287 -0.230 0.000 0.838 290 K CB 0.000 32.146 32.500 -0.590 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543