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 2ag4_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMSSFSWDNc DEGKDPAVIR SLTLEPDPIV VPGNVTLSVV GSTSVPLSSP DATA SEQUENCE LKVDLVLEKE VAGLWIKIPc TDYIGScTFE HFcDVLDMLI PTGEPcPEPL DATA SEQUENCE RTYGLPcHcP FKEGTYSLPK SEFVVPDLEL PSWLTTGNYR IESVLSSSGK DATA SEQUENCE RLGcIKIAAS LKGI 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.329 175.328 0.002 0.000 0.993 1 H CA 0.000 56.034 56.048 -0.024 0.000 1.023 1 H CB 0.000 29.738 29.762 -0.040 0.000 1.292 2 M N 1.860 121.530 119.600 0.117 0.000 2.211 2 M HA 0.333 4.814 4.480 0.000 0.000 0.356 2 M C 0.612 176.981 176.300 0.114 0.000 1.216 2 M CA 0.276 55.632 55.300 0.093 0.000 1.134 2 M CB 1.195 33.835 32.600 0.067 0.000 1.564 2 M HN 0.537 nan 8.290 nan 0.000 0.463 3 S N 1.303 117.074 115.700 0.118 0.000 2.627 3 S HA 0.790 5.260 4.470 0.000 0.000 0.283 3 S C -0.997 173.678 174.600 0.125 0.000 1.127 3 S CA -0.484 57.793 58.200 0.128 0.000 0.863 3 S CB 1.723 65.025 63.200 0.171 0.000 1.121 3 S HN 0.667 nan 8.310 nan 0.000 0.479 4 S N 1.205 116.975 115.700 0.115 0.000 2.599 4 S HA 0.576 5.046 4.470 0.000 0.000 0.287 4 S C -1.224 173.471 174.600 0.158 0.000 1.105 4 S CA -0.568 57.716 58.200 0.139 0.000 0.899 4 S CB 1.014 64.278 63.200 0.107 0.000 1.100 4 S HN 0.649 nan 8.310 nan 0.000 0.482 5 F N 2.916 122.924 119.950 0.096 0.000 2.602 5 F HA 0.337 4.864 4.527 0.000 0.000 0.385 5 F C 0.189 176.061 175.800 0.120 0.000 1.063 5 F CA 0.706 58.774 58.000 0.114 0.000 1.233 5 F CB -0.102 38.967 39.000 0.114 0.000 1.067 5 F HN 0.400 nan 8.300 nan 0.000 0.564 6 S N 6.286 121.555 115.700 -0.718 0.000 2.588 6 S HA 0.646 5.116 4.470 0.000 0.000 0.275 6 S C -1.432 172.876 174.600 -0.487 0.000 1.130 6 S CA -0.701 57.211 58.200 -0.482 0.000 0.855 6 S CB 2.147 65.191 63.200 -0.261 0.000 1.116 6 S HN 0.791 nan 8.310 nan 0.000 0.472 7 W N 1.077 122.145 121.300 -0.387 0.000 3.146 7 W HA 0.786 5.446 4.660 0.000 0.000 0.319 7 W C -2.268 174.158 176.519 -0.154 0.000 1.258 7 W CA -0.541 56.639 57.345 -0.274 0.000 1.189 7 W CB 0.956 30.277 29.460 -0.233 0.000 1.412 7 W HN 0.687 nan 8.180 nan 0.000 0.567 8 D N 0.597 120.990 120.400 -0.013 0.000 2.683 8 D HA 0.221 4.861 4.640 0.000 0.000 0.246 8 D C -1.201 175.175 176.300 0.125 0.000 1.238 8 D CA -0.412 53.479 54.000 -0.182 0.000 0.759 8 D CB 1.763 42.397 40.800 -0.275 0.000 1.349 8 D HN 0.311 nan 8.370 nan 0.000 0.426 9 N N 0.631 119.403 118.700 0.120 0.000 2.530 9 N HA 0.137 4.877 4.740 0.000 0.000 0.277 9 N C 1.020 176.543 175.510 0.021 0.000 1.168 9 N CA -0.211 52.905 53.050 0.109 0.000 0.979 9 N CB 1.190 39.746 38.487 0.115 0.000 1.141 9 N HN 0.459 nan 8.380 nan 0.000 0.459 10 c N -0.105 118.501 118.600 0.010 0.000 2.446 10 c HA -0.032 4.538 4.570 0.000 0.000 0.277 10 c C 0.566 174.645 174.090 -0.019 0.000 1.275 10 c CA 0.483 56.801 56.329 -0.018 0.000 1.727 10 c CB -0.348 42.150 42.510 -0.019 0.000 2.010 10 c HN 0.617 nan 8.230 nan 0.000 0.486 11 D N -0.369 120.028 120.400 -0.006 0.000 2.586 11 D HA 0.064 4.704 4.640 0.000 0.000 0.254 11 D C 0.586 176.889 176.300 0.006 0.000 1.248 11 D CA -0.028 53.968 54.000 -0.007 0.000 0.843 11 D CB 0.180 40.975 40.800 -0.007 0.000 1.332 11 D HN 0.445 nan 8.370 nan 0.000 0.523 12 E N 1.230 121.436 120.200 0.009 0.000 2.147 12 E HA -0.180 4.170 4.350 0.000 0.000 0.199 12 E C 1.850 178.462 176.600 0.020 0.000 1.005 12 E CA 1.497 57.911 56.400 0.023 0.000 0.810 12 E CB 0.183 29.896 29.700 0.021 0.000 0.736 12 E HN 0.465 nan 8.360 nan 0.000 0.460 13 G N 0.032 108.838 108.800 0.009 0.000 2.511 13 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 13 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 13 G C 1.446 176.352 174.900 0.010 0.000 1.133 13 G CA 0.225 45.331 45.100 0.010 0.000 0.792 13 G HN 0.119 nan 8.290 nan 0.000 0.539 14 K N -0.028 120.377 120.400 0.008 0.000 2.166 14 K HA 0.065 4.385 4.320 0.000 0.000 0.201 14 K C -0.167 176.440 176.600 0.012 0.000 1.052 14 K CA 0.267 56.559 56.287 0.008 0.000 0.969 14 K CB 0.251 32.753 32.500 0.003 0.000 0.761 14 K HN 0.171 nan 8.250 nan 0.000 0.459 15 D N 1.097 121.506 120.400 0.015 0.000 2.210 15 D HA 0.053 4.693 4.640 0.000 0.000 0.249 15 D C -1.621 174.693 176.300 0.024 0.000 1.062 15 D CA -1.741 52.269 54.000 0.017 0.000 0.891 15 D CB 1.313 42.122 40.800 0.015 0.000 1.186 15 D HN -0.018 nan 8.370 nan 0.000 0.432 16 P HA -0.018 nan 4.420 nan 0.000 0.221 16 P C -0.116 177.207 177.300 0.038 0.000 1.150 16 P CA 0.503 63.623 63.100 0.033 0.000 0.800 16 P CB 0.533 32.254 31.700 0.036 0.000 0.787 17 A N 0.867 123.705 122.820 0.030 0.000 2.287 17 A HA 0.586 4.906 4.320 0.000 0.000 0.317 17 A C -0.160 177.436 177.584 0.020 0.000 1.220 17 A CA -0.525 51.527 52.037 0.024 0.000 0.835 17 A CB 1.125 20.128 19.000 0.005 0.000 1.180 17 A HN 0.029 nan 8.150 nan 0.000 0.500 18 V N 0.539 120.470 119.914 0.028 0.000 3.114 18 V HA 0.683 4.803 4.120 0.000 0.000 0.308 18 V C -0.723 175.385 176.094 0.024 0.000 1.168 18 V CA -1.123 61.202 62.300 0.042 0.000 1.015 18 V CB 1.690 33.555 31.823 0.070 0.000 1.050 18 V HN 0.612 nan 8.190 nan 0.000 0.433 19 I N 3.229 123.814 120.570 0.025 0.000 2.396 19 I HA 0.560 4.730 4.170 0.000 0.000 0.292 19 I C 1.067 177.191 176.117 0.011 0.000 0.999 19 I CA -0.183 61.054 61.300 -0.105 0.000 1.310 19 I CB 1.696 39.488 38.000 -0.347 0.000 1.404 19 I HN 0.791 nan 8.210 nan 0.000 0.496 20 R N 3.038 123.515 120.500 -0.039 0.000 2.195 20 R HA 0.161 4.501 4.340 0.000 0.000 0.197 20 R C 0.163 176.545 176.300 0.136 0.000 0.990 20 R CA 0.405 56.569 56.100 0.107 0.000 1.048 20 R CB 0.113 30.450 30.300 0.062 0.000 0.997 20 R HN 0.764 nan 8.270 nan 0.000 0.502 21 S N -0.193 115.423 115.700 -0.141 0.000 2.537 21 S HA 0.620 5.090 4.470 0.000 0.000 0.271 21 S C -1.311 173.020 174.600 -0.448 0.000 1.148 21 S CA -0.977 57.159 58.200 -0.106 0.000 0.868 21 S CB 2.112 65.334 63.200 0.036 0.000 1.115 21 S HN 0.028 nan 8.310 nan 0.000 0.461 22 L N 1.552 122.506 121.223 -0.448 0.000 2.588 22 L HA 0.787 5.127 4.340 0.000 0.000 0.263 22 L C -0.877 175.998 176.870 0.009 0.000 0.935 22 L CA 0.255 54.838 54.840 -0.428 0.000 0.891 22 L CB 1.991 43.489 42.059 -0.936 0.000 1.318 22 L HN 1.191 nan 8.230 nan 0.000 0.409 23 T N 2.465 117.016 114.554 -0.005 0.000 2.893 23 T HA 0.829 5.179 4.350 0.000 0.000 0.291 23 T C -1.316 173.220 174.700 -0.274 0.000 1.028 23 T CA -0.691 61.405 62.100 -0.007 0.000 0.995 23 T CB 1.769 70.643 68.868 0.010 0.000 1.051 23 T HN 0.783 nan 8.240 nan 0.000 0.470 24 L N 1.275 122.139 121.223 -0.598 0.000 2.516 24 L HA 0.656 4.996 4.340 0.000 0.000 0.267 24 L C -1.275 175.321 176.870 -0.456 0.000 0.957 24 L CA -0.253 54.192 54.840 -0.658 0.000 0.860 24 L CB 1.861 43.222 42.059 -1.163 0.000 1.265 24 L HN 0.945 nan 8.230 nan 0.000 0.403 25 E N 6.037 126.107 120.200 -0.217 0.000 2.343 25 E HA 0.604 4.954 4.350 0.000 0.000 0.270 25 E C -2.677 173.884 176.600 -0.065 0.000 0.895 25 E CA -1.899 54.436 56.400 -0.109 0.000 0.767 25 E CB 2.268 31.935 29.700 -0.056 0.000 1.248 25 E HN 0.402 nan 8.360 nan 0.000 0.440 26 P HA 0.142 nan 4.420 nan 0.000 0.279 26 P C -0.906 176.392 177.300 -0.003 0.000 1.282 26 P CA -0.210 62.883 63.100 -0.012 0.000 0.788 26 P CB 0.713 32.417 31.700 0.007 0.000 1.139 27 D N 0.182 120.602 120.400 0.033 0.000 2.473 27 D HA 0.326 4.966 4.640 0.000 0.000 0.253 27 D C -2.060 174.289 176.300 0.081 0.000 1.233 27 D CA -1.969 52.077 54.000 0.078 0.000 0.908 27 D CB 0.381 41.252 40.800 0.117 0.000 1.170 27 D HN 0.191 nan 8.370 nan 0.000 0.558 28 P HA 0.269 nan 4.420 nan 0.000 0.272 28 P C -0.024 177.315 177.300 0.065 0.000 1.240 28 P CA -0.595 62.564 63.100 0.098 0.000 0.791 28 P CB 1.038 32.802 31.700 0.106 0.000 0.978 29 I N 1.178 121.787 120.570 0.065 0.000 2.496 29 I HA 0.050 4.221 4.170 0.000 0.000 0.285 29 I C 0.431 176.568 176.117 0.033 0.000 1.080 29 I CA -0.400 60.917 61.300 0.029 0.000 1.404 29 I CB 0.764 38.775 38.000 0.017 0.000 1.403 29 I HN 0.059 nan 8.210 nan 0.000 0.539 30 V N 7.680 127.606 119.914 0.020 0.000 2.394 30 V HA 0.380 4.501 4.120 0.000 0.000 0.282 30 V C 0.137 176.236 176.094 0.008 0.000 1.031 30 V CA -0.568 61.744 62.300 0.019 0.000 0.881 30 V CB 1.865 33.698 31.823 0.017 0.000 0.982 30 V HN 0.439 nan 8.190 nan 0.000 0.451 31 V N 7.246 127.162 119.914 0.004 0.000 2.531 31 V HA 0.431 4.552 4.120 0.000 0.000 0.301 31 V C -2.431 173.657 176.094 -0.009 0.000 1.034 31 V CA -1.992 60.303 62.300 -0.008 0.000 0.865 31 V CB 2.186 33.994 31.823 -0.024 0.000 0.995 31 V HN 0.704 nan 8.190 nan 0.000 0.424 32 P HA 0.587 nan 4.420 nan 0.000 0.272 32 P C 0.192 177.492 177.300 -0.000 0.000 1.230 32 P CA 0.317 63.412 63.100 -0.007 0.000 0.788 32 P CB 0.912 32.608 31.700 -0.007 0.000 0.949 33 G N 0.507 109.309 108.800 0.003 0.000 2.324 33 G HA2 0.153 4.114 3.960 0.000 0.000 0.293 33 G HA3 0.153 4.114 3.960 0.000 0.000 0.293 33 G C -1.857 173.052 174.900 0.015 0.000 1.297 33 G CA -0.703 44.401 45.100 0.008 0.000 0.853 33 G HN 0.411 nan 8.290 nan 0.000 0.535 34 N N -0.482 118.229 118.700 0.018 0.000 2.430 34 N HA 0.718 5.458 4.740 0.000 0.000 0.298 34 N C -0.052 175.477 175.510 0.033 0.000 1.130 34 N CA -0.206 52.863 53.050 0.031 0.000 0.894 34 N CB 2.118 40.617 38.487 0.021 0.000 1.209 34 N HN 1.179 nan 8.380 nan 0.000 0.503 35 V N -1.963 117.989 119.914 0.064 0.000 2.914 35 V HA 0.722 4.842 4.120 0.000 0.000 0.314 35 V C -0.200 175.951 176.094 0.095 0.000 1.084 35 V CA -0.626 61.702 62.300 0.047 0.000 0.963 35 V CB 1.792 33.623 31.823 0.012 0.000 1.025 35 V HN 0.536 nan 8.190 nan 0.000 0.432 36 T N 4.896 119.475 114.554 0.042 0.000 2.779 36 T HA 0.731 5.081 4.350 0.000 0.000 0.280 36 T C -0.766 173.954 174.700 0.033 0.000 0.987 36 T CA -0.145 61.988 62.100 0.055 0.000 0.966 36 T CB 1.111 69.984 68.868 0.008 0.000 0.933 36 T HN 0.951 nan 8.240 nan 0.000 0.442 37 L N 3.384 124.678 121.223 0.119 0.000 2.381 37 L HA 0.867 5.207 4.340 0.000 0.000 0.268 37 L C -0.524 176.370 176.870 0.041 0.000 0.997 37 L CA -0.182 54.682 54.840 0.040 0.000 0.818 37 L CB 2.101 44.183 42.059 0.038 0.000 1.310 37 L HN 0.701 nan 8.230 nan 0.000 0.416 38 S N 3.598 119.276 115.700 -0.036 0.000 2.549 38 S HA 0.911 5.381 4.470 0.000 0.000 0.280 38 S C -1.386 173.159 174.600 -0.093 0.000 1.109 38 S CA -0.511 57.657 58.200 -0.053 0.000 0.905 38 S CB 1.843 65.009 63.200 -0.057 0.000 1.081 38 S HN 1.176 nan 8.310 nan 0.000 0.477 39 V N 1.763 121.614 119.914 -0.105 0.000 3.000 39 V HA 0.744 4.865 4.120 0.000 0.000 0.300 39 V C -1.910 174.114 176.094 -0.116 0.000 1.251 39 V CA -0.409 61.802 62.300 -0.148 0.000 0.972 39 V CB 1.972 33.693 31.823 -0.170 0.000 1.065 39 V HN 1.075 nan 8.190 nan 0.000 0.431 40 V N 5.151 124.987 119.914 -0.129 0.000 2.577 40 V HA 0.972 5.093 4.120 0.000 0.000 0.303 40 V C 0.417 176.468 176.094 -0.072 0.000 1.042 40 V CA 0.330 62.590 62.300 -0.066 0.000 0.872 40 V CB 1.518 33.317 31.823 -0.039 0.000 0.998 40 V HN 1.250 nan 8.190 nan 0.000 0.423 41 G N 2.402 111.198 108.800 -0.006 0.000 2.660 41 G HA2 0.802 4.762 3.960 0.000 0.000 0.294 41 G HA3 0.802 4.762 3.960 0.000 0.000 0.294 41 G C -0.908 174.048 174.900 0.093 0.000 1.369 41 G CA -0.356 44.745 45.100 0.001 0.000 0.912 41 G HN 0.942 nan 8.290 nan 0.000 0.479 42 S N -1.192 114.557 115.700 0.081 0.000 2.569 42 S HA 0.838 5.309 4.470 0.000 0.000 0.280 42 S C -0.867 173.797 174.600 0.106 0.000 1.111 42 S CA -0.766 57.505 58.200 0.119 0.000 0.887 42 S CB 2.269 65.514 63.200 0.076 0.000 1.095 42 S HN 1.022 nan 8.310 nan 0.000 0.476 43 T N 0.298 114.935 114.554 0.139 0.000 2.921 43 T HA 0.510 4.861 4.350 0.000 0.000 0.297 43 T C 0.758 175.520 174.700 0.103 0.000 1.013 43 T CA -0.047 62.117 62.100 0.108 0.000 0.990 43 T CB 1.357 70.292 68.868 0.112 0.000 1.023 43 T HN 0.988 nan 8.240 nan 0.000 0.447 44 S N 2.781 118.525 115.700 0.074 0.000 2.558 44 S HA 0.259 4.729 4.470 0.000 0.000 0.217 44 S C 0.734 175.373 174.600 0.064 0.000 0.975 44 S CA 0.330 58.568 58.200 0.062 0.000 0.912 44 S CB -0.526 62.701 63.200 0.046 0.000 0.776 44 S HN 0.978 nan 8.310 nan 0.000 0.526 45 V N -2.051 117.907 119.914 0.074 0.000 2.914 45 V HA 0.742 4.862 4.120 0.000 0.000 0.314 45 V C -3.153 173.001 176.094 0.099 0.000 1.084 45 V CA -3.006 59.338 62.300 0.073 0.000 0.963 45 V CB 1.881 33.739 31.823 0.059 0.000 1.025 45 V HN -0.063 nan 8.190 nan 0.000 0.432 46 P HA 0.341 nan 4.420 nan 0.000 0.274 46 P C -0.821 176.557 177.300 0.131 0.000 1.231 46 P CA -0.181 62.995 63.100 0.126 0.000 0.790 46 P CB 0.888 32.647 31.700 0.098 0.000 0.951 47 L N 1.810 123.144 121.223 0.185 0.000 2.297 47 L HA 0.281 4.621 4.340 0.000 0.000 0.277 47 L C 0.393 177.388 176.870 0.209 0.000 1.040 47 L CA -0.169 54.789 54.840 0.198 0.000 0.867 47 L CB 0.506 42.708 42.059 0.239 0.000 1.244 47 L HN 0.272 nan 8.230 nan 0.000 0.433 48 S N 0.704 116.484 115.700 0.134 0.000 2.593 48 S HA 0.349 4.819 4.470 0.000 0.000 0.297 48 S C 0.044 174.702 174.600 0.096 0.000 1.112 48 S CA -0.583 57.675 58.200 0.096 0.000 1.043 48 S CB 2.008 65.245 63.200 0.062 0.000 1.054 48 S HN 0.539 nan 8.310 nan 0.000 0.516 49 S N 2.977 118.721 115.700 0.073 0.000 2.549 49 S HA 0.276 4.747 4.470 0.000 0.000 0.283 49 S C -2.174 172.463 174.600 0.062 0.000 1.320 49 S CA -0.979 57.266 58.200 0.074 0.000 1.058 49 S CB -0.225 63.005 63.200 0.050 0.000 0.882 49 S HN 0.517 nan 8.310 nan 0.000 0.498 50 P HA 0.394 nan 4.420 nan 0.000 0.288 50 P C -1.241 176.113 177.300 0.090 0.000 1.267 50 P CA -0.592 62.555 63.100 0.077 0.000 0.815 50 P CB 0.715 32.448 31.700 0.056 0.000 0.989 51 L N 2.407 123.710 121.223 0.133 0.000 2.317 51 L HA 0.534 4.874 4.340 0.000 0.000 0.281 51 L C 0.582 177.517 176.870 0.109 0.000 1.024 51 L CA -0.689 54.238 54.840 0.144 0.000 0.810 51 L CB 1.769 43.980 42.059 0.254 0.000 1.240 51 L HN 0.409 nan 8.230 nan 0.000 0.427 52 K N 2.369 122.805 120.400 0.060 0.000 2.371 52 K HA 0.678 4.998 4.320 0.000 0.000 0.251 52 K C -1.754 174.861 176.600 0.025 0.000 0.934 52 K CA -0.576 55.733 56.287 0.036 0.000 0.798 52 K CB 2.375 34.878 32.500 0.006 0.000 1.204 52 K HN 0.344 nan 8.250 nan 0.000 0.427 53 V N 3.806 123.749 119.914 0.048 0.000 2.407 53 V HA 0.281 4.402 4.120 0.000 0.000 0.291 53 V C -1.061 175.057 176.094 0.039 0.000 1.018 53 V CA -0.860 61.466 62.300 0.044 0.000 0.842 53 V CB 1.665 33.529 31.823 0.069 0.000 0.996 53 V HN 0.803 nan 8.190 nan 0.000 0.426 54 D N 5.284 125.682 120.400 -0.003 0.000 2.256 54 D HA 0.586 5.226 4.640 0.000 0.000 0.240 54 D C -0.593 175.694 176.300 -0.022 0.000 1.062 54 D CA -0.138 53.839 54.000 -0.039 0.000 0.832 54 D CB 2.547 43.321 40.800 -0.043 0.000 1.135 54 D HN 0.308 nan 8.370 nan 0.000 0.484 55 L N 1.348 122.550 121.223 -0.034 0.000 2.334 55 L HA 0.561 4.902 4.340 0.000 0.000 0.276 55 L C -0.381 176.475 176.870 -0.024 0.000 1.014 55 L CA -1.111 53.727 54.840 -0.003 0.000 0.815 55 L CB 2.283 44.372 42.059 0.051 0.000 1.268 55 L HN -0.032 nan 8.230 nan 0.000 0.428 56 V N 3.921 123.825 119.914 -0.016 0.000 2.409 56 V HA 0.357 4.478 4.120 0.000 0.000 0.290 56 V C -0.544 175.546 176.094 -0.006 0.000 1.017 56 V CA -0.430 61.854 62.300 -0.026 0.000 0.841 56 V CB 1.988 33.788 31.823 -0.039 0.000 1.003 56 V HN 0.435 nan 8.190 nan 0.000 0.426 57 L N 5.404 126.629 121.223 0.003 0.000 2.307 57 L HA 0.720 5.060 4.340 0.000 0.000 0.284 57 L C -0.243 176.652 176.870 0.042 0.000 1.023 57 L CA 0.419 55.286 54.840 0.046 0.000 0.810 57 L CB 1.582 43.680 42.059 0.066 0.000 1.231 57 L HN 0.690 nan 8.230 nan 0.000 0.423 58 E N 3.664 123.941 120.200 0.129 0.000 2.317 58 E HA 0.466 4.816 4.350 0.000 0.000 0.270 58 E C -1.516 175.287 176.600 0.337 0.000 0.885 58 E CA -0.983 55.534 56.400 0.194 0.000 0.760 58 E CB 2.386 32.237 29.700 0.251 0.000 1.227 58 E HN 0.442 nan 8.360 nan 0.000 0.434 59 K N 1.833 122.334 120.400 0.167 0.000 2.324 59 K HA 0.230 4.550 4.320 0.000 0.000 0.253 59 K C -0.984 175.437 176.600 -0.298 0.000 0.932 59 K CA -0.549 55.668 56.287 -0.116 0.000 0.799 59 K CB 1.654 34.057 32.500 -0.162 0.000 1.154 59 K HN 0.502 nan 8.250 nan 0.000 0.425 60 E N 2.966 122.735 120.200 -0.718 0.000 2.289 60 E HA 0.201 4.551 4.350 0.000 0.000 0.278 60 E C -1.348 174.927 176.600 -0.540 0.000 1.032 60 E CA -0.577 55.178 56.400 -1.075 0.000 0.854 60 E CB 1.103 29.937 29.700 -1.444 0.000 1.046 60 E HN 0.277 nan 8.360 nan 0.000 0.409 61 V N 4.002 123.663 119.914 -0.423 0.000 2.419 61 V HA 0.364 4.484 4.120 0.000 0.000 0.287 61 V C -0.002 175.989 176.094 -0.170 0.000 1.017 61 V CA -0.069 62.096 62.300 -0.225 0.000 0.844 61 V CB 0.998 32.730 31.823 -0.152 0.000 1.011 61 V HN 0.938 nan 8.190 nan 0.000 0.429 62 A N 3.993 126.752 122.820 -0.101 0.000 2.640 62 A HA 0.040 4.360 4.320 0.000 0.000 0.300 62 A C 1.877 179.470 177.584 0.014 0.000 1.499 62 A CA 1.554 53.581 52.037 -0.015 0.000 0.759 62 A CB -1.431 17.550 19.000 -0.032 0.000 1.048 62 A HN 2.590 nan 8.150 nan 0.000 0.450 63 G N -2.435 106.336 108.800 -0.048 0.000 2.383 63 G HA2 -0.256 3.704 3.960 0.000 0.000 0.229 63 G HA3 -0.256 3.704 3.960 0.000 0.000 0.229 63 G C 0.357 175.018 174.900 -0.399 0.000 1.089 63 G CA 0.397 45.302 45.100 -0.325 0.000 0.640 63 G HN 1.427 nan 8.290 nan 0.000 0.510 64 L N 0.005 121.059 121.223 -0.282 0.000 2.436 64 L HA 0.540 4.880 4.340 0.000 0.000 0.265 64 L C 0.111 176.755 176.870 -0.377 0.000 1.168 64 L CA -0.701 54.011 54.840 -0.214 0.000 0.815 64 L CB 0.557 42.556 42.059 -0.100 0.000 1.109 64 L HN 0.277 nan 8.230 nan 0.000 0.462 65 W N 3.615 124.873 121.300 -0.070 0.000 2.329 65 W HA 0.422 5.083 4.660 0.000 0.000 0.312 65 W C -0.497 175.978 176.519 -0.074 0.000 1.054 65 W CA -0.468 56.832 57.345 -0.075 0.000 1.245 65 W CB 0.949 30.367 29.460 -0.070 0.000 1.255 65 W HN 0.069 nan 8.180 nan 0.000 0.436 66 I N 4.094 124.708 120.570 0.074 0.000 2.312 66 I HA 0.161 4.331 4.170 0.000 0.000 0.290 66 I C 0.304 176.419 176.117 -0.002 0.000 1.008 66 I CA -1.385 59.918 61.300 0.005 0.000 1.226 66 I CB 1.064 39.026 38.000 -0.063 0.000 1.371 66 I HN 0.388 nan 8.210 nan 0.000 0.468 67 K N 6.889 127.280 120.400 -0.015 0.000 2.379 67 K HA 0.276 4.596 4.320 0.000 0.000 0.284 67 K C -0.597 175.926 176.600 -0.129 0.000 1.044 67 K CA -0.410 55.848 56.287 -0.047 0.000 0.974 67 K CB 0.720 33.198 32.500 -0.038 0.000 0.962 67 K HN 0.394 nan 8.250 nan 0.000 0.474 68 I N 7.496 127.951 120.570 -0.191 0.000 2.304 68 I HA 0.227 4.397 4.170 0.000 0.000 0.291 68 I C -2.086 173.905 176.117 -0.210 0.000 1.018 68 I CA -2.826 58.271 61.300 -0.337 0.000 1.260 68 I CB 0.671 38.304 38.000 -0.611 0.000 1.390 68 I HN 0.531 nan 8.210 nan 0.000 0.475 69 P HA 0.037 nan 4.420 nan 0.000 0.271 69 P C -0.211 177.045 177.300 -0.073 0.000 1.233 69 P CA -0.436 62.604 63.100 -0.100 0.000 0.789 69 P CB 0.582 32.235 31.700 -0.077 0.000 0.951 70 c N 2.329 120.889 118.600 -0.066 0.000 2.566 70 c HA 0.398 4.968 4.570 0.000 0.000 0.393 70 c C -0.200 173.862 174.090 -0.046 0.000 1.309 70 c CA 0.687 56.982 56.329 -0.057 0.000 1.801 70 c CB -1.858 40.579 42.510 -0.120 0.000 2.493 70 c HN 0.516 nan 8.230 nan 0.000 0.575 71 T N 5.528 120.087 114.554 0.008 0.000 2.937 71 T HA 0.316 4.666 4.350 0.000 0.000 0.297 71 T C -0.602 174.103 174.700 0.007 0.000 0.991 71 T CA -0.237 61.868 62.100 0.008 0.000 0.990 71 T CB 1.002 69.923 68.868 0.088 0.000 0.991 71 T HN 0.746 nan 8.240 nan 0.000 0.440 72 D N 2.114 122.448 120.400 -0.111 0.000 2.723 72 D HA -0.209 4.431 4.640 0.000 0.000 0.236 72 D C 0.114 176.467 176.300 0.088 0.000 1.138 72 D CA 1.119 55.079 54.000 -0.066 0.000 0.676 72 D CB -1.482 39.375 40.800 0.095 0.000 1.069 72 D HN 0.963 nan 8.370 nan 0.000 0.430 73 Y N -4.816 115.571 120.300 0.146 0.000 4.907 73 Y HA -0.309 4.241 4.550 0.000 0.000 0.246 73 Y C 0.549 176.606 175.900 0.260 0.000 0.968 73 Y CA 0.508 58.752 58.100 0.240 0.000 1.961 73 Y CB -1.750 36.884 38.460 0.291 0.000 1.487 73 Y HN 0.249 nan 8.280 nan 0.000 0.575 74 I N -0.049 120.684 120.570 0.271 0.000 2.474 74 I HA 0.739 4.909 4.170 0.000 0.000 0.294 74 I C 0.793 177.064 176.117 0.256 0.000 1.005 74 I CA 0.373 61.846 61.300 0.288 0.000 1.113 74 I CB 1.724 39.901 38.000 0.295 0.000 1.289 74 I HN 0.299 nan 8.210 nan 0.000 0.436 75 G N 3.434 112.371 108.800 0.229 0.000 2.337 75 G HA2 -0.116 3.844 3.960 0.000 0.000 0.197 75 G HA3 -0.116 3.844 3.960 0.000 0.000 0.197 75 G C -0.558 174.365 174.900 0.038 0.000 1.238 75 G CA -0.655 44.504 45.100 0.097 0.000 1.119 75 G HN 0.467 nan 8.290 nan 0.000 0.514 76 S N 0.713 116.394 115.700 -0.031 0.000 4.183 76 S HA 0.410 4.881 4.470 0.000 0.000 0.195 76 S C 0.530 175.068 174.600 -0.102 0.000 1.421 76 S CA 0.134 58.303 58.200 -0.052 0.000 0.920 76 S CB -1.077 62.084 63.200 -0.064 0.000 1.525 76 S HN 0.768 nan 8.310 nan 0.000 0.447 77 c N 1.490 120.004 118.600 -0.143 0.000 2.362 77 c HA 0.659 5.229 4.570 0.000 0.000 0.363 77 c C 1.067 174.865 174.090 -0.486 0.000 1.220 77 c CA -0.726 55.391 56.329 -0.355 0.000 2.379 77 c CB 0.929 43.122 42.510 -0.530 0.000 2.351 77 c HN 0.433 nan 8.230 nan 0.000 0.582 78 T N 1.492 115.690 114.554 -0.593 0.000 2.824 78 T HA 0.619 4.970 4.350 0.000 0.000 0.282 78 T C -1.121 173.210 174.700 -0.614 0.000 0.993 78 T CA 0.012 61.844 62.100 -0.446 0.000 0.967 78 T CB 0.477 69.216 68.868 -0.216 0.000 0.960 78 T HN 0.370 nan 8.240 nan 0.000 0.441 79 F N 1.444 121.405 119.950 0.018 0.000 2.493 79 F HA 0.447 4.974 4.527 0.000 0.000 0.329 79 F C 1.167 176.953 175.800 -0.023 0.000 1.126 79 F CA -0.920 57.104 58.000 0.039 0.000 0.937 79 F CB 1.906 40.935 39.000 0.047 0.000 1.146 79 F HN 0.617 nan 8.300 nan 0.000 0.442 80 E N 0.517 120.744 120.200 0.045 0.000 2.539 80 E HA 0.098 4.448 4.350 0.000 0.000 0.215 80 E C 0.360 176.788 176.600 -0.287 0.000 0.965 80 E CA 0.163 56.447 56.400 -0.193 0.000 1.019 80 E CB 0.419 29.878 29.700 -0.402 0.000 1.059 80 E HN 0.571 nan 8.360 nan 0.000 0.496 81 H N -0.823 118.374 119.070 0.211 0.000 2.528 81 H HA 0.075 4.631 4.556 0.000 0.000 0.282 81 H C 1.034 176.473 175.328 0.185 0.000 1.097 81 H CA -0.280 55.868 56.048 0.167 0.000 1.121 81 H CB 0.119 29.958 29.762 0.128 0.000 1.590 81 H HN 0.139 nan 8.280 nan 0.000 0.553 82 F N 1.795 121.820 119.950 0.125 0.000 2.063 82 F HA -0.346 4.181 4.527 0.000 0.000 0.298 82 F C 2.051 177.902 175.800 0.085 0.000 1.105 82 F CA 1.547 59.591 58.000 0.074 0.000 1.215 82 F CB -0.696 38.333 39.000 0.048 0.000 0.972 82 F HN 0.128 nan 8.300 nan 0.000 0.483 83 c N 0.689 119.280 118.600 -0.016 0.000 2.413 83 c HA -0.202 4.369 4.570 0.000 0.000 0.276 83 c C 2.514 176.550 174.090 -0.091 0.000 1.236 83 c CA 1.384 57.625 56.329 -0.146 0.000 1.735 83 c CB -1.265 41.252 42.510 0.012 0.000 2.031 83 c HN 0.526 nan 8.230 nan 0.000 0.474 84 D N 0.478 120.890 120.400 0.020 0.000 2.178 84 D HA -0.082 4.558 4.640 0.000 0.000 0.202 84 D C 2.165 178.463 176.300 -0.003 0.000 0.974 84 D CA 0.909 54.925 54.000 0.026 0.000 0.841 84 D CB -0.433 40.414 40.800 0.077 0.000 0.953 84 D HN 0.297 nan 8.370 nan 0.000 0.478 85 V N 1.057 120.971 119.914 -0.000 0.000 2.358 85 V HA -0.190 3.930 4.120 0.000 0.000 0.246 85 V C 2.619 178.668 176.094 -0.075 0.000 1.047 85 V CA 0.996 63.285 62.300 -0.019 0.000 1.035 85 V CB -0.397 31.438 31.823 0.020 0.000 0.658 85 V HN 0.201 nan 8.190 nan 0.000 0.452 86 L N -0.235 120.883 121.223 -0.175 0.000 2.042 86 L HA -0.205 4.135 4.340 0.000 0.000 0.210 86 L C 2.380 179.201 176.870 -0.081 0.000 1.076 86 L CA 1.647 56.349 54.840 -0.230 0.000 0.749 86 L CB -0.762 41.031 42.059 -0.443 0.000 0.893 86 L HN 0.337 nan 8.230 nan 0.000 0.432 87 D N -0.360 120.039 120.400 -0.001 0.000 2.178 87 D HA -0.177 4.464 4.640 0.000 0.000 0.201 87 D C 2.276 178.599 176.300 0.039 0.000 0.980 87 D CA 1.339 55.387 54.000 0.080 0.000 0.842 87 D CB -0.029 40.788 40.800 0.029 0.000 0.948 87 D HN 0.348 nan 8.370 nan 0.000 0.472 88 M N -0.372 119.232 119.600 0.006 0.000 2.160 88 M HA -0.012 4.468 4.480 0.000 0.000 0.264 88 M C 2.214 178.515 176.300 0.002 0.000 1.073 88 M CA 0.885 56.185 55.300 -0.000 0.000 1.142 88 M CB -0.045 32.549 32.600 -0.010 0.000 1.358 88 M HN -0.054 nan 8.290 nan 0.000 0.422 89 L N -0.241 120.976 121.223 -0.009 0.000 2.217 89 L HA 0.019 4.359 4.340 0.000 0.000 0.211 89 L C 0.534 177.408 176.870 0.006 0.000 1.107 89 L CA 0.621 55.454 54.840 -0.010 0.000 0.783 89 L CB -0.050 41.992 42.059 -0.028 0.000 0.919 89 L HN 0.259 nan 8.230 nan 0.000 0.442 90 I N 0.170 120.760 120.570 0.034 0.000 2.595 90 I HA 0.269 4.439 4.170 0.000 0.000 0.275 90 I C -2.386 173.841 176.117 0.184 0.000 1.092 90 I CA -1.908 59.451 61.300 0.099 0.000 1.145 90 I CB 1.136 39.170 38.000 0.057 0.000 1.276 90 I HN -0.244 nan 8.210 nan 0.000 0.497 91 P HA 0.005 nan 4.420 nan 0.000 0.265 91 P C -0.077 177.215 177.300 -0.013 0.000 1.187 91 P CA 0.108 63.224 63.100 0.026 0.000 0.766 91 P CB 0.297 32.001 31.700 0.007 0.000 0.820 92 T N 2.618 117.113 114.554 -0.099 0.000 2.849 92 T HA 0.245 4.595 4.350 0.000 0.000 0.289 92 T C 1.515 176.150 174.700 -0.109 0.000 1.010 92 T CA 1.439 63.422 62.100 -0.194 0.000 1.161 92 T CB -0.503 68.261 68.868 -0.173 0.000 0.989 92 T HN 0.849 nan 8.240 nan 0.000 0.523 93 G N 2.654 111.389 108.800 -0.108 0.000 2.241 93 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 93 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 93 G C 0.060 174.954 174.900 -0.010 0.000 0.998 93 G CA -0.324 44.747 45.100 -0.049 0.000 0.621 93 G HN 0.637 nan 8.290 nan 0.000 0.519 94 E N 1.589 121.795 120.200 0.010 0.000 2.349 94 E HA 0.465 4.815 4.350 0.000 0.000 0.265 94 E C -2.134 174.499 176.600 0.055 0.000 1.064 94 E CA -1.709 54.708 56.400 0.029 0.000 0.886 94 E CB 0.342 30.062 29.700 0.033 0.000 1.036 94 E HN 0.210 nan 8.360 nan 0.000 0.413 95 P HA 0.053 nan 4.420 nan 0.000 0.268 95 P C -0.365 176.966 177.300 0.052 0.000 1.205 95 P CA -0.130 62.995 63.100 0.042 0.000 0.771 95 P CB 0.484 32.196 31.700 0.021 0.000 0.858 96 c N 4.511 123.146 118.600 0.059 0.000 2.649 96 c HA 0.309 4.880 4.570 0.000 0.000 0.377 96 c C -1.468 172.642 174.090 0.033 0.000 1.321 96 c CA -0.725 55.631 56.329 0.045 0.000 2.368 96 c CB -0.509 42.038 42.510 0.062 0.000 2.597 96 c HN 0.569 nan 8.230 nan 0.000 0.678 97 P HA 0.161 nan 4.420 nan 0.000 0.274 97 P C -0.572 176.752 177.300 0.041 0.000 1.246 97 P CA -0.005 63.114 63.100 0.032 0.000 0.795 97 P CB 0.482 32.205 31.700 0.039 0.000 1.006 98 E N 1.572 121.785 120.200 0.022 0.000 2.373 98 E HA 0.111 4.461 4.350 0.000 0.000 0.263 98 E C -1.321 175.303 176.600 0.040 0.000 1.073 98 E CA -1.399 55.004 56.400 0.005 0.000 0.894 98 E CB 0.236 29.910 29.700 -0.044 0.000 1.008 98 E HN 0.420 nan 8.360 nan 0.000 0.420 99 P HA 0.077 nan 4.420 nan 0.000 0.249 99 P C 1.175 178.565 177.300 0.150 0.000 1.229 99 P CA 0.294 63.430 63.100 0.060 0.000 0.788 99 P CB 0.341 32.093 31.700 0.087 0.000 1.072 100 L N 0.014 121.328 121.223 0.152 0.000 2.042 100 L HA -0.156 4.184 4.340 0.000 0.000 0.210 100 L C 2.998 179.937 176.870 0.115 0.000 1.076 100 L CA 1.581 56.522 54.840 0.168 0.000 0.749 100 L CB -0.930 41.215 42.059 0.142 0.000 0.893 100 L HN -0.004 nan 8.230 nan 0.000 0.432 101 R N -0.067 120.463 120.500 0.051 0.000 2.091 101 R HA -0.172 4.168 4.340 0.000 0.000 0.238 101 R C 2.270 178.534 176.300 -0.059 0.000 1.136 101 R CA 2.120 58.225 56.100 0.008 0.000 0.959 101 R CB -0.299 29.995 30.300 -0.009 0.000 0.856 101 R HN 0.280 nan 8.270 nan 0.000 0.437 102 T N -0.249 114.209 114.554 -0.160 0.000 2.720 102 T HA -0.162 4.188 4.350 0.000 0.000 0.268 102 T C 0.788 175.195 174.700 -0.488 0.000 1.037 102 T CA 1.430 63.297 62.100 -0.388 0.000 1.144 102 T CB -0.219 68.260 68.868 -0.649 0.000 0.864 102 T HN 0.338 nan 8.240 nan 0.000 0.444 103 Y N 0.388 120.702 120.300 0.024 0.000 2.468 103 Y HA 0.418 4.968 4.550 0.000 0.000 0.268 103 Y C 1.767 177.694 175.900 0.045 0.000 1.177 103 Y CA -0.633 57.486 58.100 0.032 0.000 1.265 103 Y CB -0.321 38.163 38.460 0.039 0.000 1.103 103 Y HN 0.290 nan 8.280 nan 0.000 0.522 104 G N 0.812 109.682 108.800 0.117 0.000 2.179 104 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 104 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 104 G C -0.015 174.978 174.900 0.155 0.000 1.010 104 G CA 0.063 45.229 45.100 0.110 0.000 0.736 104 G HN 0.306 nan 8.290 nan 0.000 0.513 105 L N 1.459 122.800 121.223 0.198 0.000 2.395 105 L HA 0.464 4.804 4.340 0.000 0.000 0.269 105 L C -0.820 176.192 176.870 0.236 0.000 1.133 105 L CA -1.993 52.996 54.840 0.248 0.000 0.812 105 L CB 0.840 43.052 42.059 0.254 0.000 1.125 105 L HN 0.048 nan 8.230 nan 0.000 0.452 106 P HA 0.133 nan 4.420 nan 0.000 0.276 106 P C -0.594 176.883 177.300 0.295 0.000 1.261 106 P CA -0.526 62.740 63.100 0.277 0.000 0.800 106 P CB 1.259 33.139 31.700 0.300 0.000 1.066 107 c N -2.324 116.369 118.600 0.155 0.000 3.359 107 c HA 0.583 5.153 4.570 0.000 0.000 0.279 107 c C -0.520 173.284 174.090 -0.477 0.000 2.476 107 c CA -0.656 55.668 56.329 -0.008 0.000 1.566 107 c CB -1.931 40.510 42.510 -0.114 0.000 3.185 107 c HN 0.565 nan 8.230 nan 0.000 0.435 108 H N -1.016 117.904 119.070 -0.250 0.000 2.996 108 H HA 0.591 5.147 4.556 0.000 0.000 0.368 108 H C -0.468 174.305 175.328 -0.924 0.000 1.185 108 H CA -0.291 55.503 56.048 -0.424 0.000 1.160 108 H CB 0.941 30.538 29.762 -0.276 0.000 1.820 108 H HN 0.377 nan 8.280 nan 0.000 0.547 109 c N 3.888 122.188 118.600 -0.501 0.000 2.534 109 c HA 0.357 4.928 4.570 0.000 0.000 0.385 109 c C -1.682 172.241 174.090 -0.278 0.000 1.264 109 c CA -0.933 55.116 56.329 -0.467 0.000 2.342 109 c CB -0.137 42.312 42.510 -0.102 0.000 2.564 109 c HN 0.594 nan 8.230 nan 0.000 0.603 110 P HA 0.331 nan 4.420 nan 0.000 0.282 110 P C -1.353 175.780 177.300 -0.278 0.000 1.249 110 P CA -0.221 62.785 63.100 -0.157 0.000 0.806 110 P CB 0.553 32.235 31.700 -0.030 0.000 0.984 111 F N 1.658 121.646 119.950 0.063 0.000 2.390 111 F HA 0.288 4.815 4.527 0.000 0.000 0.361 111 F C 1.453 177.340 175.800 0.144 0.000 1.124 111 F CA -0.462 57.586 58.000 0.079 0.000 1.149 111 F CB 0.782 39.750 39.000 -0.053 0.000 1.160 111 F HN 0.043 nan 8.300 nan 0.000 0.501 112 K N 3.178 123.758 120.400 0.301 0.000 2.440 112 K HA 0.012 4.332 4.320 0.000 0.000 0.270 112 K C 0.475 177.251 176.600 0.295 0.000 0.980 112 K CA -0.402 56.026 56.287 0.236 0.000 0.953 112 K CB 0.418 33.014 32.500 0.161 0.000 0.925 112 K HN 0.574 nan 8.250 nan 0.000 0.497 113 E N 1.195 121.506 120.200 0.184 0.000 2.437 113 E HA 0.214 4.564 4.350 0.000 0.000 0.263 113 E C 0.405 177.082 176.600 0.129 0.000 1.030 113 E CA -0.053 56.446 56.400 0.164 0.000 0.934 113 E CB 0.702 30.461 29.700 0.099 0.000 0.943 113 E HN 0.734 nan 8.360 nan 0.000 0.444 114 G N 1.403 110.277 108.800 0.123 0.000 2.362 114 G HA2 0.112 4.072 3.960 0.000 0.000 0.288 114 G HA3 0.112 4.072 3.960 0.000 0.000 0.288 114 G C -1.232 173.661 174.900 -0.012 0.000 1.305 114 G CA -0.500 44.592 45.100 -0.013 0.000 0.910 114 G HN 0.556 nan 8.290 nan 0.000 0.518 115 T N 0.677 115.144 114.554 -0.144 0.000 2.794 115 T HA 0.655 5.005 4.350 0.000 0.000 0.280 115 T C -1.260 173.309 174.700 -0.218 0.000 0.987 115 T CA 0.084 62.147 62.100 -0.062 0.000 0.993 115 T CB 0.928 69.775 68.868 -0.035 0.000 0.939 115 T HN 0.394 nan 8.240 nan 0.000 0.449 116 Y N 0.991 121.292 120.300 0.002 0.000 2.364 116 Y HA 0.536 5.086 4.550 0.000 0.000 0.340 116 Y C 0.477 176.360 175.900 -0.029 0.000 0.975 116 Y CA -0.807 57.294 58.100 0.001 0.000 1.089 116 Y CB 1.918 40.377 38.460 -0.002 0.000 1.192 116 Y HN 0.515 nan 8.280 nan 0.000 0.454 117 S N 3.730 119.485 115.700 0.092 0.000 2.532 117 S HA 0.536 5.007 4.470 0.000 0.000 0.299 117 S C -1.673 172.893 174.600 -0.057 0.000 1.105 117 S CA -0.606 57.594 58.200 -0.000 0.000 1.018 117 S CB 1.488 64.666 63.200 -0.037 0.000 1.021 117 S HN 0.499 nan 8.310 nan 0.000 0.483 118 L N 5.233 126.392 121.223 -0.106 0.000 2.345 118 L HA 0.602 4.942 4.340 0.000 0.000 0.274 118 L C -2.885 173.823 176.870 -0.271 0.000 0.999 118 L CA -1.869 52.856 54.840 -0.192 0.000 0.849 118 L CB 0.862 42.889 42.059 -0.053 0.000 1.220 118 L HN 0.300 nan 8.230 nan 0.000 0.422 119 P HA 0.091 nan 4.420 nan 0.000 0.271 119 P C -0.938 176.237 177.300 -0.209 0.000 1.233 119 P CA -0.262 62.619 63.100 -0.364 0.000 0.789 119 P CB 0.384 31.774 31.700 -0.517 0.000 0.951 120 K N 1.055 121.396 120.400 -0.099 0.000 2.473 120 K HA 0.123 4.443 4.320 0.000 0.000 0.277 120 K C -0.125 176.469 176.600 -0.010 0.000 1.052 120 K CA 0.902 57.169 56.287 -0.034 0.000 1.114 120 K CB -0.347 32.142 32.500 -0.018 0.000 0.869 120 K HN 0.399 nan 8.250 nan 0.000 0.481 121 S N 2.075 117.782 115.700 0.012 0.000 2.548 121 S HA 0.180 4.650 4.470 0.000 0.000 0.286 121 S C -0.851 173.658 174.600 -0.153 0.000 1.098 121 S CA -0.918 57.241 58.200 -0.069 0.000 0.930 121 S CB 2.116 65.253 63.200 -0.106 0.000 1.070 121 S HN 0.614 nan 8.310 nan 0.000 0.480 122 E N 1.126 121.166 120.200 -0.265 0.000 2.266 122 E HA 0.544 4.894 4.350 0.000 0.000 0.277 122 E C -1.618 174.705 176.600 -0.463 0.000 1.018 122 E CA -0.369 55.906 56.400 -0.209 0.000 0.840 122 E CB 0.616 30.249 29.700 -0.112 0.000 1.082 122 E HN 0.453 nan 8.360 nan 0.000 0.395 123 F N 2.463 122.401 119.950 -0.020 0.000 2.556 123 F HA 0.314 4.841 4.527 0.000 0.000 0.314 123 F C -0.514 175.272 175.800 -0.023 0.000 1.106 123 F CA -0.973 57.014 58.000 -0.021 0.000 0.911 123 F CB 1.792 40.774 39.000 -0.030 0.000 1.190 123 F HN 0.155 nan 8.300 nan 0.000 0.448 124 V N 4.006 124.006 119.914 0.144 0.000 2.461 124 V HA 0.307 4.428 4.120 0.000 0.000 0.275 124 V C -0.277 175.862 176.094 0.074 0.000 1.047 124 V CA -0.701 61.645 62.300 0.077 0.000 0.955 124 V CB 1.380 33.226 31.823 0.038 0.000 0.988 124 V HN 0.490 nan 8.190 nan 0.000 0.471 125 V N 8.125 128.066 119.914 0.044 0.000 2.318 125 V HA 0.278 4.399 4.120 0.000 0.000 0.271 125 V C -2.003 174.095 176.094 0.007 0.000 1.030 125 V CA -1.658 60.653 62.300 0.019 0.000 0.844 125 V CB 0.999 32.824 31.823 0.003 0.000 1.015 125 V HN 0.777 nan 8.190 nan 0.000 0.460 126 P HA 0.016 nan 4.420 nan 0.000 0.270 126 P C -0.146 177.148 177.300 -0.011 0.000 1.227 126 P CA -0.147 62.952 63.100 -0.002 0.000 0.788 126 P CB 0.501 32.200 31.700 -0.002 0.000 0.926 127 D N 1.664 122.058 120.400 -0.011 0.000 2.767 127 D HA 0.149 4.789 4.640 0.000 0.000 0.241 127 D C -0.666 175.622 176.300 -0.019 0.000 1.187 127 D CA -0.266 53.724 54.000 -0.016 0.000 0.999 127 D CB -0.673 40.120 40.800 -0.012 0.000 1.042 127 D HN 0.087 nan 8.370 nan 0.000 0.510 128 L N -0.964 120.244 121.223 -0.024 0.000 2.360 128 L HA 0.549 4.890 4.340 0.000 0.000 0.271 128 L C 0.295 177.143 176.870 -0.037 0.000 1.057 128 L CA -0.710 54.115 54.840 -0.024 0.000 0.803 128 L CB 0.633 42.680 42.059 -0.019 0.000 1.207 128 L HN -0.107 nan 8.230 nan 0.000 0.445 129 E N 2.622 122.802 120.200 -0.033 0.000 2.415 129 E HA 0.247 4.597 4.350 0.000 0.000 0.260 129 E C -0.859 175.698 176.600 -0.071 0.000 1.016 129 E CA 0.187 56.559 56.400 -0.046 0.000 0.924 129 E CB 0.474 30.156 29.700 -0.030 0.000 0.961 129 E HN 0.484 nan 8.360 nan 0.000 0.459 130 L N 4.308 125.462 121.223 -0.116 0.000 2.332 130 L HA 0.482 4.822 4.340 0.000 0.000 0.269 130 L C -1.982 174.732 176.870 -0.260 0.000 1.016 130 L CA -2.318 52.402 54.840 -0.199 0.000 0.809 130 L CB 0.556 42.468 42.059 -0.245 0.000 1.280 130 L HN 0.333 nan 8.230 nan 0.000 0.447 131 P HA 0.075 nan 4.420 nan 0.000 0.272 131 P C 0.466 177.463 177.300 -0.506 0.000 1.240 131 P CA -0.425 62.406 63.100 -0.448 0.000 0.791 131 P CB 0.618 31.921 31.700 -0.662 0.000 0.978 132 S N 0.142 115.686 115.700 -0.260 0.000 2.419 132 S HA -0.147 4.323 4.470 0.000 0.000 0.235 132 S C 1.533 176.082 174.600 -0.084 0.000 1.019 132 S CA 0.774 58.902 58.200 -0.120 0.000 0.982 132 S CB -1.054 62.153 63.200 0.011 0.000 0.789 132 S HN 0.737 nan 8.310 nan 0.000 0.490 133 W N 0.613 121.952 121.300 0.064 0.000 2.905 133 W HA 0.399 5.059 4.660 0.000 0.000 0.251 133 W C 0.395 177.003 176.519 0.149 0.000 1.305 133 W CA -0.688 56.710 57.345 0.088 0.000 1.465 133 W CB -0.560 28.953 29.460 0.088 0.000 1.122 133 W HN 0.236 nan 8.180 nan 0.000 0.659 134 L N 4.501 125.389 121.223 -0.559 0.000 2.384 134 L HA 0.256 4.596 4.340 0.000 0.000 0.258 134 L C 0.324 177.154 176.870 -0.068 0.000 1.266 134 L CA 0.457 55.081 54.840 -0.360 0.000 1.162 134 L CB -0.562 40.981 42.059 -0.859 0.000 1.375 134 L HN 0.043 nan 8.230 nan 0.000 0.420 135 T N -1.223 113.433 114.554 0.170 0.000 2.724 135 T HA 0.440 4.790 4.350 0.000 0.000 0.274 135 T C 0.244 175.078 174.700 0.223 0.000 0.984 135 T CA -0.708 61.468 62.100 0.128 0.000 1.024 135 T CB 0.608 69.531 68.868 0.092 0.000 1.320 135 T HN 0.203 nan 8.240 nan 0.000 0.555 136 T N 1.176 115.815 114.554 0.143 0.000 2.866 136 T HA 0.490 4.840 4.350 0.000 0.000 0.293 136 T C 0.548 175.342 174.700 0.157 0.000 1.005 136 T CA 0.948 63.136 62.100 0.146 0.000 1.162 136 T CB -0.595 68.321 68.868 0.081 0.000 0.968 136 T HN 1.221 nan 8.240 nan 0.000 0.530 137 G N 3.141 112.059 108.800 0.197 0.000 2.324 137 G HA2 0.244 4.205 3.960 0.000 0.000 0.293 137 G HA3 0.244 4.205 3.960 0.000 0.000 0.293 137 G C -1.768 173.170 174.900 0.063 0.000 1.297 137 G CA -1.057 44.073 45.100 0.050 0.000 0.853 137 G HN 0.544 nan 8.290 nan 0.000 0.535 138 N N -0.274 118.351 118.700 -0.125 0.000 2.456 138 N HA 0.695 5.436 4.740 0.000 0.000 0.288 138 N C -1.345 174.095 175.510 -0.116 0.000 1.059 138 N CA 0.041 53.108 53.050 0.029 0.000 0.946 138 N CB 1.291 39.819 38.487 0.069 0.000 1.150 138 N HN 0.430 nan 8.380 nan 0.000 0.479 139 Y N 0.102 120.624 120.300 0.370 0.000 2.576 139 Y HA 0.527 5.078 4.550 0.000 0.000 0.346 139 Y C 0.280 176.370 175.900 0.318 0.000 1.018 139 Y CA -0.855 57.492 58.100 0.412 0.000 1.050 139 Y CB 2.000 40.624 38.460 0.274 0.000 1.280 139 Y HN 0.130 nan 8.280 nan 0.000 0.474 140 R N 1.963 122.663 120.500 0.333 0.000 2.673 140 R HA 0.733 5.073 4.340 0.000 0.000 0.281 140 R C -1.815 174.509 176.300 0.041 0.000 0.991 140 R CA -0.929 55.167 56.100 -0.007 0.000 0.896 140 R CB 3.119 33.145 30.300 -0.457 0.000 1.201 140 R HN 0.743 nan 8.270 nan 0.000 0.457 141 I N 0.823 121.398 120.570 0.009 0.000 2.619 141 I HA 0.291 4.461 4.170 0.000 0.000 0.292 141 I C -1.167 174.939 176.117 -0.017 0.000 1.100 141 I CA -0.492 60.820 61.300 0.020 0.000 1.043 141 I CB 2.277 40.315 38.000 0.064 0.000 1.239 141 I HN 0.651 nan 8.210 nan 0.000 0.420 142 E N 5.372 125.558 120.200 -0.025 0.000 2.176 142 E HA 0.415 4.765 4.350 0.000 0.000 0.267 142 E C -1.675 174.916 176.600 -0.015 0.000 0.893 142 E CA -0.436 55.945 56.400 -0.032 0.000 0.761 142 E CB 1.828 31.498 29.700 -0.050 0.000 1.133 142 E HN 0.486 nan 8.360 nan 0.000 0.409 143 S N 3.812 119.504 115.700 -0.013 0.000 2.552 143 S HA 0.424 4.894 4.470 0.000 0.000 0.314 143 S C -1.188 173.400 174.600 -0.020 0.000 1.099 143 S CA -0.596 57.597 58.200 -0.012 0.000 1.070 143 S CB 1.107 64.297 63.200 -0.016 0.000 0.998 143 S HN 0.318 nan 8.310 nan 0.000 0.474 144 V N 5.958 125.860 119.914 -0.020 0.000 2.417 144 V HA 0.543 4.663 4.120 0.000 0.000 0.291 144 V C -0.349 175.732 176.094 -0.022 0.000 1.024 144 V CA -0.788 61.500 62.300 -0.021 0.000 0.861 144 V CB 1.332 33.143 31.823 -0.020 0.000 0.985 144 V HN 0.815 nan 8.190 nan 0.000 0.436 145 L N 5.979 127.187 121.223 -0.025 0.000 2.295 145 L HA 0.850 5.190 4.340 0.000 0.000 0.285 145 L C 0.154 177.020 176.870 -0.007 0.000 1.035 145 L CA 0.695 55.520 54.840 -0.026 0.000 0.806 145 L CB 1.649 43.681 42.059 -0.046 0.000 1.214 145 L HN 0.865 nan 8.230 nan 0.000 0.426 146 S N 2.260 117.963 115.700 0.005 0.000 2.685 146 S HA 0.839 5.309 4.470 0.000 0.000 0.282 146 S C -0.823 173.794 174.600 0.028 0.000 1.159 146 S CA -0.675 57.533 58.200 0.013 0.000 0.833 146 S CB 1.567 64.770 63.200 0.005 0.000 1.151 146 S HN 0.752 nan 8.310 nan 0.000 0.485 147 S N 0.139 115.857 115.700 0.030 0.000 2.720 147 S HA 0.565 5.036 4.470 0.000 0.000 0.278 147 S C -0.399 174.218 174.600 0.029 0.000 1.172 147 S CA -0.027 58.197 58.200 0.039 0.000 1.019 147 S CB 0.352 63.583 63.200 0.052 0.000 1.049 147 S HN 1.663 nan 8.310 nan 0.000 0.483 148 S N 3.128 118.843 115.700 0.025 0.000 3.614 148 S HA -0.173 4.298 4.470 0.000 0.000 0.360 148 S C 1.278 175.887 174.600 0.014 0.000 1.023 148 S CA 1.473 59.685 58.200 0.019 0.000 1.114 148 S CB -1.724 61.490 63.200 0.023 0.000 0.907 148 S HN 2.275 nan 8.310 nan 0.000 0.470 149 G N -0.267 108.540 108.800 0.011 0.000 2.253 149 G HA2 -0.309 3.651 3.960 0.000 0.000 0.251 149 G HA3 -0.309 3.651 3.960 0.000 0.000 0.251 149 G C -0.113 174.792 174.900 0.008 0.000 0.998 149 G CA 0.522 45.626 45.100 0.006 0.000 0.621 149 G HN 0.653 nan 8.290 nan 0.000 0.524 150 K N 1.029 121.437 120.400 0.013 0.000 2.258 150 K HA 0.420 4.740 4.320 0.000 0.000 0.284 150 K C 0.664 177.272 176.600 0.013 0.000 1.051 150 K CA -0.633 55.662 56.287 0.013 0.000 0.923 150 K CB 1.033 33.544 32.500 0.018 0.000 1.046 150 K HN 0.274 nan 8.250 nan 0.000 0.474 151 R N 3.693 124.198 120.500 0.009 0.000 2.442 151 R HA 0.049 4.390 4.340 0.000 0.000 0.291 151 R C 0.316 176.622 176.300 0.011 0.000 1.069 151 R CA 0.172 56.275 56.100 0.006 0.000 1.022 151 R CB 0.358 30.659 30.300 0.002 0.000 0.976 151 R HN 0.692 nan 8.270 nan 0.000 0.443 152 L N 2.632 123.861 121.223 0.010 0.000 2.526 152 L HA 0.401 4.741 4.340 0.000 0.000 0.210 152 L C 0.987 177.861 176.870 0.007 0.000 1.048 152 L CA 0.342 55.191 54.840 0.014 0.000 0.852 152 L CB 0.766 42.836 42.059 0.018 0.000 1.128 152 L HN 0.807 nan 8.230 nan 0.000 0.482 153 G N -1.463 107.336 108.800 -0.002 0.000 2.623 153 G HA2 0.471 4.431 3.960 0.000 0.000 0.290 153 G HA3 0.471 4.431 3.960 0.000 0.000 0.290 153 G C -2.288 172.607 174.900 -0.008 0.000 1.437 153 G CA -0.328 44.770 45.100 -0.004 0.000 0.798 153 G HN -0.089 nan 8.290 nan 0.000 0.488 154 c N 0.970 119.569 118.600 -0.001 0.000 2.871 154 c HA 0.757 5.327 4.570 0.000 0.000 0.378 154 c C -0.848 173.250 174.090 0.013 0.000 1.052 154 c CA -0.724 55.602 56.329 -0.003 0.000 1.250 154 c CB -0.264 42.242 42.510 -0.007 0.000 1.689 154 c HN 0.987 nan 8.230 nan 0.000 0.506 155 I N 2.234 122.812 120.570 0.012 0.000 2.828 155 I HA 0.710 4.881 4.170 0.000 0.000 0.302 155 I C -1.068 175.062 176.117 0.023 0.000 1.101 155 I CA -0.720 60.607 61.300 0.045 0.000 1.031 155 I CB 2.080 40.115 38.000 0.058 0.000 1.231 155 I HN 0.526 nan 8.210 nan 0.000 0.427 156 K N 5.129 125.548 120.400 0.032 0.000 2.345 156 K HA 0.716 5.036 4.320 0.000 0.000 0.255 156 K C -1.400 175.201 176.600 0.001 0.000 0.934 156 K CA -0.556 55.719 56.287 -0.019 0.000 0.801 156 K CB 2.736 35.192 32.500 -0.072 0.000 1.137 156 K HN 0.561 nan 8.250 nan 0.000 0.424 157 I N 1.853 122.411 120.570 -0.019 0.000 2.545 157 I HA 0.438 4.608 4.170 0.000 0.000 0.292 157 I C -0.762 175.315 176.117 -0.066 0.000 1.040 157 I CA -0.900 60.377 61.300 -0.039 0.000 1.068 157 I CB 2.157 40.184 38.000 0.045 0.000 1.251 157 I HN 0.601 nan 8.210 nan 0.000 0.424 158 A N 4.905 127.639 122.820 -0.143 0.000 2.318 158 A HA 0.947 5.268 4.320 0.000 0.000 0.317 158 A C -0.699 176.913 177.584 0.048 0.000 1.159 158 A CA -0.390 51.623 52.037 -0.041 0.000 0.799 158 A CB 1.251 20.205 19.000 -0.077 0.000 1.194 158 A HN 0.829 nan 8.150 nan 0.000 0.479 159 A N 1.320 124.286 122.820 0.245 0.000 2.539 159 A HA 0.856 5.177 4.320 0.000 0.000 0.296 159 A C -0.339 177.469 177.584 0.373 0.000 1.073 159 A CA -0.210 52.053 52.037 0.376 0.000 0.700 159 A CB 1.506 20.771 19.000 0.440 0.000 1.296 159 A HN 1.547 nan 8.150 nan 0.000 0.405 160 S N 0.107 116.004 115.700 0.328 0.000 2.501 160 S HA 0.731 5.201 4.470 0.000 0.000 0.301 160 S C -1.174 173.577 174.600 0.252 0.000 1.096 160 S CA -0.443 57.939 58.200 0.303 0.000 1.063 160 S CB 0.987 64.321 63.200 0.223 0.000 1.042 160 S HN 1.420 nan 8.310 nan 0.000 0.494 161 L N 3.495 124.886 121.223 0.280 0.000 2.354 161 L HA 0.854 5.194 4.340 0.000 0.000 0.269 161 L C -1.144 175.818 176.870 0.153 0.000 1.005 161 L CA -0.412 54.536 54.840 0.181 0.000 0.819 161 L CB 1.826 43.971 42.059 0.144 0.000 1.311 161 L HN 0.671 nan 8.230 nan 0.000 0.423 162 K N 2.718 123.175 120.400 0.094 0.000 2.559 162 K HA 0.702 5.022 4.320 0.000 0.000 0.249 162 K C -0.593 176.036 176.600 0.048 0.000 0.958 162 K CA -0.241 56.089 56.287 0.071 0.000 0.901 162 K CB 1.242 33.776 32.500 0.056 0.000 1.124 162 K HN 0.756 nan 8.250 nan 0.000 0.437 163 G N 5.932 114.760 108.800 0.046 0.000 2.356 163 G HA2 0.464 4.425 3.960 0.000 0.000 0.300 163 G HA3 0.464 4.425 3.960 0.000 0.000 0.300 163 G C 0.112 175.020 174.900 0.014 0.000 1.107 163 G CA -0.613 44.500 45.100 0.022 0.000 0.960 163 G HN 0.749 nan 8.290 nan 0.000 0.418 164 I N 0.000 120.574 120.570 0.007 0.000 2.984 164 I HA 0.000 4.170 4.170 0.000 0.000 0.288 164 I CA 0.000 61.303 61.300 0.004 0.000 1.566 164 I CB 0.000 38.004 38.000 0.006 0.000 1.214 164 I HN 0.000 nan 8.210 nan 0.000 0.494