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 2uz6_1_A DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.985 176.000 -0.024 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 2 A N 1.139 123.951 122.820 -0.014 0.000 1.873 2 A HA -0.158 4.162 4.320 0.000 0.000 0.215 2 A C 1.787 179.363 177.584 -0.014 0.000 1.186 2 A CA 1.894 53.922 52.037 -0.014 0.000 0.616 2 A CB -0.516 18.480 19.000 -0.007 0.000 0.823 2 A HN 0.286 nan 8.150 nan 0.000 0.442 3 N N -0.273 118.426 118.700 -0.001 0.000 2.084 3 N HA -0.125 4.615 4.740 0.000 0.000 0.190 3 N C 1.589 177.081 175.510 -0.029 0.000 1.030 3 N CA 1.439 54.502 53.050 0.022 0.000 0.849 3 N CB -0.517 37.997 38.487 0.045 0.000 1.012 3 N HN 0.377 nan 8.380 nan 0.000 0.423 4 L N 0.857 122.035 121.223 -0.076 0.000 2.027 4 L HA 0.028 4.368 4.340 0.000 0.000 0.206 4 L C 2.078 178.799 176.870 -0.248 0.000 1.074 4 L CA 1.453 56.182 54.840 -0.185 0.000 0.745 4 L CB -0.624 41.364 42.059 -0.119 0.000 0.898 4 L HN 0.152 nan 8.230 nan 0.000 0.433 5 M N -1.038 118.476 119.600 -0.143 0.000 2.108 5 M HA -0.240 4.240 4.480 0.000 0.000 0.261 5 M C 2.437 178.654 176.300 -0.138 0.000 1.066 5 M CA 1.927 57.153 55.300 -0.125 0.000 1.107 5 M CB -0.450 32.112 32.600 -0.063 0.000 1.356 5 M HN 0.237 nan 8.290 nan 0.000 0.406 6 R N 0.681 121.122 120.500 -0.099 0.000 2.081 6 R HA -0.184 4.156 4.340 0.000 0.000 0.235 6 R C 2.140 178.359 176.300 -0.135 0.000 1.131 6 R CA 1.349 57.416 56.100 -0.054 0.000 0.960 6 R CB -0.344 29.976 30.300 0.033 0.000 0.856 6 R HN 0.270 nan 8.270 nan 0.000 0.436 7 L N 1.625 122.653 121.223 -0.325 0.000 1.955 7 L HA -0.190 4.150 4.340 0.000 0.000 0.213 7 L C 1.803 178.187 176.870 -0.810 0.000 1.072 7 L CA 2.025 56.347 54.840 -0.864 0.000 0.755 7 L CB -0.559 40.771 42.059 -1.214 0.000 0.888 7 L HN 0.079 nan 8.230 nan 0.000 0.432 8 K N -0.728 119.207 120.400 -0.776 0.000 2.074 8 K HA -0.203 4.117 4.320 0.000 0.000 0.209 8 K C 2.334 178.735 176.600 -0.332 0.000 1.048 8 K CA 1.660 57.551 56.287 -0.661 0.000 0.926 8 K CB -0.548 31.770 32.500 -0.305 0.000 0.713 8 K HN 0.469 nan 8.250 nan 0.000 0.444 9 S N 1.052 116.630 115.700 -0.203 0.000 2.382 9 S HA -0.173 4.297 4.470 0.000 0.000 0.228 9 S C 1.415 175.957 174.600 -0.096 0.000 1.027 9 S CA 1.623 59.773 58.200 -0.083 0.000 0.991 9 S CB -0.199 62.967 63.200 -0.056 0.000 0.823 9 S HN 0.204 nan 8.310 nan 0.000 0.469 10 D N 0.788 121.087 120.400 -0.169 0.000 2.194 10 D HA 0.072 4.712 4.640 0.000 0.000 0.204 10 D C 1.913 178.119 176.300 -0.155 0.000 0.964 10 D CA 0.700 54.632 54.000 -0.115 0.000 0.846 10 D CB -0.182 40.590 40.800 -0.047 0.000 0.962 10 D HN 0.399 nan 8.370 nan 0.000 0.490 11 L N -0.509 120.509 121.223 -0.342 0.000 2.071 11 L HA -0.040 4.300 4.340 0.000 0.000 0.201 11 L C 2.205 178.952 176.870 -0.205 0.000 1.076 11 L CA 0.676 55.295 54.840 -0.369 0.000 0.755 11 L CB -0.419 41.209 42.059 -0.719 0.000 0.915 11 L HN -0.080 nan 8.230 nan 0.000 0.445 12 F N 0.753 120.701 119.950 -0.005 0.000 2.025 12 F HA -0.109 4.418 4.527 -0.000 0.000 0.291 12 F C 2.258 178.073 175.800 0.025 0.000 1.150 12 F CA 1.228 59.246 58.000 0.031 0.000 1.166 12 F CB -1.382 37.633 39.000 0.025 0.000 0.995 12 F HN 0.046 nan 8.300 nan 0.000 0.474 13 N N -0.416 118.410 118.700 0.210 0.000 2.588 13 N HA -0.119 4.621 4.740 0.000 0.000 0.190 13 N C 1.426 176.979 175.510 0.073 0.000 1.094 13 N CA 0.563 53.682 53.050 0.116 0.000 0.921 13 N CB -0.095 38.441 38.487 0.081 0.000 0.959 13 N HN 0.268 nan 8.380 nan 0.000 0.448 14 R N -0.758 119.777 120.500 0.058 0.000 2.419 14 R HA 0.250 4.590 4.340 0.000 0.000 0.235 14 R C -0.495 175.835 176.300 0.051 0.000 0.899 14 R CA 0.107 56.233 56.100 0.043 0.000 1.048 14 R CB 0.874 31.188 30.300 0.023 0.000 1.182 14 R HN -0.019 nan 8.270 nan 0.000 0.544 15 S N 1.447 117.189 115.700 0.069 0.000 2.532 15 S HA 0.432 4.902 4.470 0.000 0.000 0.299 15 S C -2.530 172.129 174.600 0.098 0.000 1.105 15 S CA -1.256 56.989 58.200 0.075 0.000 1.018 15 S CB 2.188 65.432 63.200 0.073 0.000 1.021 15 S HN -0.060 nan 8.310 nan 0.000 0.483 16 P HA 0.033 nan 4.420 nan 0.000 0.266 16 P C -0.258 177.115 177.300 0.122 0.000 1.186 16 P CA -0.227 62.926 63.100 0.089 0.000 0.767 16 P CB 0.246 31.984 31.700 0.064 0.000 0.820 17 M N 3.716 123.395 119.600 0.132 0.000 2.252 17 M HA 0.060 4.540 4.480 0.000 0.000 0.348 17 M C -0.457 175.946 176.300 0.171 0.000 1.334 17 M CA -0.172 55.239 55.300 0.184 0.000 1.071 17 M CB -0.286 32.421 32.600 0.178 0.000 1.763 17 M HN 0.269 nan 8.290 nan 0.000 0.452 18 Y N 8.765 129.113 120.300 0.081 0.000 2.865 18 Y HA 0.095 4.645 4.550 -0.000 0.000 0.338 18 Y C -1.682 174.160 175.900 -0.097 0.000 1.269 18 Y CA -0.999 57.071 58.100 -0.051 0.000 1.585 18 Y CB 0.157 38.546 38.460 -0.118 0.000 1.224 18 Y HN 0.600 nan 8.280 nan 0.000 0.554 19 P HA 0.213 nan 4.420 nan 0.000 0.255 19 P C 0.303 177.255 177.300 -0.579 0.000 1.357 19 P CA 1.035 63.887 63.100 -0.413 0.000 0.839 19 P CB -0.189 31.351 31.700 -0.267 0.000 1.356 20 G N 1.324 109.292 108.800 -1.386 0.000 2.757 20 G HA2 -0.118 3.842 3.960 0.000 0.000 0.638 20 G HA3 -0.118 3.842 3.960 0.000 0.000 0.638 20 G C -3.174 171.120 174.900 -1.010 0.000 1.344 20 G CA -0.782 43.666 45.100 -1.087 0.000 0.855 20 G HN 0.118 nan 8.290 nan 0.000 0.537 21 P HA 0.532 nan 4.420 nan 0.000 0.279 21 P C 0.167 177.337 177.300 -0.215 0.000 1.252 21 P CA 0.443 63.316 63.100 -0.379 0.000 0.811 21 P CB 1.563 33.003 31.700 -0.434 0.000 1.035 22 T N -3.173 111.319 114.554 -0.104 0.000 2.864 22 T HA 0.334 4.684 4.350 0.000 0.000 0.289 22 T C 1.034 175.739 174.700 0.009 0.000 1.082 22 T CA -0.788 61.306 62.100 -0.010 0.000 1.009 22 T CB 1.726 70.581 68.868 -0.021 0.000 1.234 22 T HN 0.357 nan 8.240 nan 0.000 0.526 23 K N 0.081 120.499 120.400 0.031 0.000 2.097 23 K HA -0.129 4.191 4.320 0.000 0.000 0.205 23 K C 1.093 177.664 176.600 -0.049 0.000 1.050 23 K CA 2.005 58.291 56.287 -0.001 0.000 0.938 23 K CB -0.433 32.052 32.500 -0.025 0.000 0.718 23 K HN 0.628 nan 8.250 nan 0.000 0.442 24 D N 0.696 121.072 120.400 -0.039 0.000 2.149 24 D HA -0.077 4.563 4.640 0.000 0.000 0.201 24 D C -0.284 175.997 176.300 -0.032 0.000 0.972 24 D CA 1.082 55.056 54.000 -0.043 0.000 0.835 24 D CB 0.195 40.975 40.800 -0.034 0.000 0.966 24 D HN 0.211 nan 8.370 nan 0.000 0.476 25 D N 0.628 121.012 120.400 -0.027 0.000 2.378 25 D HA 0.211 4.851 4.640 0.000 0.000 0.265 25 D C -2.566 173.719 176.300 -0.024 0.000 1.229 25 D CA -1.306 52.683 54.000 -0.019 0.000 0.914 25 D CB 1.657 42.450 40.800 -0.011 0.000 1.140 25 D HN 0.053 nan 8.370 nan 0.000 0.516 26 P HA 0.366 nan 4.420 nan 0.000 0.276 26 P C -0.599 176.692 177.300 -0.015 0.000 1.261 26 P CA -0.837 62.256 63.100 -0.011 0.000 0.800 26 P CB 1.121 32.834 31.700 0.022 0.000 1.066 27 L N 0.031 121.242 121.223 -0.019 0.000 2.436 27 L HA 0.465 4.805 4.340 0.000 0.000 0.268 27 L C -0.833 176.062 176.870 0.041 0.000 0.974 27 L CA -0.071 54.769 54.840 0.000 0.000 0.826 27 L CB 1.879 43.912 42.059 -0.044 0.000 1.291 27 L HN 0.204 nan 8.230 nan 0.000 0.406 28 T N 4.068 118.662 114.554 0.068 0.000 2.771 28 T HA 0.608 4.958 4.350 0.000 0.000 0.291 28 T C -0.562 174.222 174.700 0.141 0.000 0.954 28 T CA -0.248 61.902 62.100 0.083 0.000 1.045 28 T CB 0.919 69.825 68.868 0.063 0.000 0.917 28 T HN 0.356 nan 8.240 nan 0.000 0.484 29 V N 4.084 124.079 119.914 0.136 0.000 2.495 29 V HA 0.494 4.614 4.120 0.000 0.000 0.298 29 V C 0.226 176.395 176.094 0.126 0.000 1.031 29 V CA -0.895 61.517 62.300 0.186 0.000 0.871 29 V CB 2.024 33.936 31.823 0.148 0.000 0.988 29 V HN 0.935 nan 8.190 nan 0.000 0.432 30 T N 5.869 120.500 114.554 0.129 0.000 2.824 30 T HA 0.741 5.091 4.350 0.000 0.000 0.280 30 T C -0.695 174.018 174.700 0.022 0.000 0.995 30 T CA -0.334 61.799 62.100 0.056 0.000 1.009 30 T CB 1.626 70.514 68.868 0.034 0.000 0.955 30 T HN 0.457 nan 8.240 nan 0.000 0.452 31 L N 2.099 123.289 121.223 -0.054 0.000 2.401 31 L HA 0.897 5.237 4.340 0.000 0.000 0.266 31 L C -0.313 176.381 176.870 -0.292 0.000 0.991 31 L CA 0.045 54.774 54.840 -0.186 0.000 0.818 31 L CB 1.899 43.835 42.059 -0.205 0.000 1.321 31 L HN 0.857 nan 8.230 nan 0.000 0.413 32 G N 2.355 110.864 108.800 -0.485 0.000 2.698 32 G HA2 0.610 4.570 3.960 0.000 0.000 0.293 32 G HA3 0.610 4.570 3.960 0.000 0.000 0.293 32 G C -1.942 172.533 174.900 -0.708 0.000 1.437 32 G CA -0.496 44.331 45.100 -0.455 0.000 0.852 32 G HN 0.390 nan 8.290 nan 0.000 0.499 33 F N -0.352 119.492 119.950 -0.177 0.000 2.598 33 F HA 0.755 5.282 4.527 -0.000 0.000 0.327 33 F C 0.367 176.123 175.800 -0.073 0.000 1.057 33 F CA -0.831 57.055 58.000 -0.190 0.000 0.957 33 F CB 3.043 41.812 39.000 -0.385 0.000 1.278 33 F HN 0.287 nan 8.300 nan 0.000 0.484 34 T N 2.864 117.535 114.554 0.196 0.000 3.038 34 T HA 0.316 4.666 4.350 0.000 0.000 0.344 34 T C -1.188 173.567 174.700 0.092 0.000 1.054 34 T CA -0.354 61.814 62.100 0.114 0.000 1.092 34 T CB 0.744 69.686 68.868 0.124 0.000 1.031 34 T HN 0.359 nan 8.240 nan 0.000 0.482 35 L N 3.726 125.018 121.223 0.116 0.000 2.319 35 L HA 0.385 4.725 4.340 0.000 0.000 0.280 35 L C 1.131 178.110 176.870 0.181 0.000 1.099 35 L CA 0.475 55.417 54.840 0.169 0.000 0.828 35 L CB 0.789 42.951 42.059 0.172 0.000 1.150 35 L HN 0.607 nan 8.230 nan 0.000 0.442 36 Q N 1.991 121.821 119.800 0.049 0.000 2.387 36 Q HA 0.245 4.585 4.340 0.000 0.000 0.212 36 Q C -0.400 175.427 176.000 -0.289 0.000 0.925 36 Q CA 0.286 56.029 55.803 -0.101 0.000 0.901 36 Q CB 0.740 29.354 28.738 -0.206 0.000 1.020 36 Q HN 0.687 nan 8.270 nan 0.000 0.545 37 D N -1.064 119.234 120.400 -0.170 0.000 2.685 37 D HA 0.300 4.940 4.640 0.000 0.000 0.236 37 D C -1.721 174.577 176.300 -0.004 0.000 1.233 37 D CA -0.508 53.348 54.000 -0.239 0.000 0.760 37 D CB 1.598 42.270 40.800 -0.212 0.000 1.410 37 D HN -0.054 nan 8.370 nan 0.000 0.439 38 I N 2.850 123.450 120.570 0.050 0.000 2.297 38 I HA 0.164 4.334 4.170 0.000 0.000 0.291 38 I C 1.542 177.652 176.117 -0.011 0.000 1.033 38 I CA -0.494 60.748 61.300 -0.096 0.000 1.253 38 I CB 1.418 39.147 38.000 -0.452 0.000 1.396 38 I HN 0.328 nan 8.210 nan 0.000 0.476 39 V N 2.384 122.278 119.914 -0.032 0.000 3.644 39 V HA 0.337 4.457 4.120 0.000 0.000 0.267 39 V C 0.509 176.618 176.094 0.025 0.000 1.277 39 V CA 0.348 62.657 62.300 0.015 0.000 1.096 39 V CB -0.211 31.596 31.823 -0.027 0.000 0.828 39 V HN 0.712 nan 8.190 nan 0.000 0.446 40 K N 0.183 120.568 120.400 -0.025 0.000 2.550 40 K HA 0.677 4.997 4.320 0.000 0.000 0.252 40 K C -2.146 174.414 176.600 -0.067 0.000 0.943 40 K CA -0.467 55.812 56.287 -0.014 0.000 0.806 40 K CB 3.023 35.506 32.500 -0.028 0.000 1.289 40 K HN 0.033 nan 8.250 nan 0.000 0.435 41 V N 3.065 122.977 119.914 -0.002 0.000 2.577 41 V HA 0.355 4.475 4.120 0.000 0.000 0.303 41 V C -1.212 174.895 176.094 0.021 0.000 1.042 41 V CA -0.703 61.596 62.300 -0.003 0.000 0.872 41 V CB 1.766 33.636 31.823 0.078 0.000 0.998 41 V HN 0.771 nan 8.190 nan 0.000 0.423 42 D N 2.789 123.182 120.400 -0.011 0.000 2.421 42 D HA 0.219 4.859 4.640 0.000 0.000 0.254 42 D C 1.126 177.423 176.300 -0.005 0.000 1.238 42 D CA 0.088 54.086 54.000 -0.004 0.000 0.919 42 D CB 2.090 42.879 40.800 -0.019 0.000 1.152 42 D HN 0.508 nan 8.370 nan 0.000 0.552 43 S N 1.844 117.551 115.700 0.011 0.000 2.399 43 S HA -0.215 4.255 4.470 0.000 0.000 0.231 43 S C 1.864 176.465 174.600 0.001 0.000 1.022 43 S CA 1.496 59.701 58.200 0.008 0.000 0.983 43 S CB -0.296 62.914 63.200 0.017 0.000 0.803 43 S HN 0.428 nan 8.310 nan 0.000 0.480 44 S N 1.977 117.678 115.700 0.001 0.000 2.406 44 S HA -0.085 4.385 4.470 0.000 0.000 0.228 44 S C 1.999 176.596 174.600 -0.006 0.000 1.020 44 S CA 1.213 59.412 58.200 -0.001 0.000 0.965 44 S CB -1.164 62.036 63.200 0.000 0.000 0.798 44 S HN 0.819 nan 8.310 nan 0.000 0.488 45 T N -2.247 112.300 114.554 -0.011 0.000 3.023 45 T HA 0.256 4.606 4.350 0.000 0.000 0.249 45 T C 0.356 175.043 174.700 -0.021 0.000 1.050 45 T CA 0.282 62.373 62.100 -0.015 0.000 1.088 45 T CB -0.392 68.464 68.868 -0.019 0.000 0.946 45 T HN 0.289 nan 8.240 nan 0.000 0.480 46 N N 2.308 120.990 118.700 -0.029 0.000 2.924 46 N HA -0.108 4.632 4.740 0.000 0.000 0.246 46 N C -0.627 174.835 175.510 -0.080 0.000 1.120 46 N CA 1.057 54.083 53.050 -0.040 0.000 0.691 46 N CB -1.434 37.040 38.487 -0.022 0.000 1.036 46 N HN 0.999 nan 8.380 nan 0.000 0.557 47 E N -1.750 118.386 120.200 -0.107 0.000 2.288 47 E HA 0.727 5.077 4.350 0.000 0.000 0.268 47 E C -0.898 175.550 176.600 -0.253 0.000 0.885 47 E CA -0.893 55.393 56.400 -0.190 0.000 0.767 47 E CB 2.205 31.826 29.700 -0.131 0.000 1.220 47 E HN -0.067 nan 8.360 nan 0.000 0.427 48 V N 1.850 121.474 119.914 -0.484 0.000 2.656 48 V HA 0.359 4.479 4.120 0.000 0.000 0.307 48 V C -1.118 174.737 176.094 -0.398 0.000 1.051 48 V CA -0.945 61.069 62.300 -0.478 0.000 0.893 48 V CB 1.902 33.353 31.823 -0.620 0.000 0.999 48 V HN 0.737 nan 8.190 nan 0.000 0.426 49 D N 3.935 124.228 120.400 -0.179 0.000 2.278 49 D HA 0.723 5.363 4.640 0.000 0.000 0.245 49 D C -0.687 175.614 176.300 0.001 0.000 1.052 49 D CA -0.079 53.892 54.000 -0.049 0.000 0.834 49 D CB 1.980 42.752 40.800 -0.046 0.000 1.194 49 D HN 0.334 nan 8.370 nan 0.000 0.481 50 L N 0.998 122.283 121.223 0.102 0.000 2.354 50 L HA 0.677 5.017 4.340 0.000 0.000 0.269 50 L C -0.618 176.250 176.870 -0.004 0.000 1.005 50 L CA -1.239 53.669 54.840 0.113 0.000 0.819 50 L CB 2.192 44.434 42.059 0.305 0.000 1.311 50 L HN -0.033 nan 8.230 nan 0.000 0.423 51 V N 2.366 122.257 119.914 -0.037 0.000 2.540 51 V HA 0.604 4.724 4.120 0.000 0.000 0.302 51 V C -1.019 175.038 176.094 -0.061 0.000 1.035 51 V CA -0.512 61.694 62.300 -0.156 0.000 0.873 51 V CB 1.511 33.257 31.823 -0.128 0.000 0.992 51 V HN 0.746 nan 8.190 nan 0.000 0.428 52 Y N 2.843 123.145 120.300 0.002 0.000 2.713 52 Y HA 0.764 5.314 4.550 0.000 0.000 0.335 52 Y C -2.040 173.904 175.900 0.073 0.000 1.222 52 Y CA -1.639 56.450 58.100 -0.019 0.000 1.061 52 Y CB 1.271 39.783 38.460 0.087 0.000 1.314 52 Y HN 0.410 nan 8.280 nan 0.000 0.453 53 Y N 1.107 121.646 120.300 0.399 0.000 2.342 53 Y HA 0.452 5.002 4.550 -0.000 0.000 0.334 53 Y C -0.087 175.985 175.900 0.286 0.000 1.067 53 Y CA -1.628 56.623 58.100 0.252 0.000 1.128 53 Y CB 1.659 40.172 38.460 0.088 0.000 1.200 53 Y HN 0.659 nan 8.280 nan 0.000 0.464 54 E N 3.078 123.493 120.200 0.359 0.000 2.145 54 E HA 0.254 4.604 4.350 0.000 0.000 0.270 54 E C -1.212 175.357 176.600 -0.053 0.000 0.906 54 E CA -0.795 55.630 56.400 0.042 0.000 0.761 54 E CB 1.095 30.910 29.700 0.191 0.000 1.116 54 E HN 0.765 nan 8.360 nan 0.000 0.408 55 Q N 4.138 123.834 119.800 -0.173 0.000 2.271 55 Q HA 0.265 4.605 4.340 0.000 0.000 0.258 55 Q C -1.180 174.797 176.000 -0.038 0.000 0.936 55 Q CA -0.425 55.327 55.803 -0.085 0.000 0.909 55 Q CB 1.339 30.019 28.738 -0.096 0.000 1.253 55 Q HN 0.516 nan 8.270 nan 0.000 0.440 56 Q N 3.072 122.947 119.800 0.126 0.000 2.305 56 Q HA 0.522 4.862 4.340 0.000 0.000 0.271 56 Q C -1.435 174.735 176.000 0.284 0.000 1.046 56 Q CA -0.655 55.304 55.803 0.261 0.000 0.798 56 Q CB 2.534 31.528 28.738 0.426 0.000 1.286 56 Q HN 0.594 nan 8.270 nan 0.000 0.435 57 R N 1.927 122.592 120.500 0.275 0.000 2.621 57 R HA 0.687 5.027 4.340 0.000 0.000 0.284 57 R C -1.471 175.014 176.300 0.309 0.000 0.998 57 R CA -0.712 55.452 56.100 0.106 0.000 0.895 57 R CB 1.685 31.989 30.300 0.006 0.000 1.195 57 R HN 0.689 nan 8.270 nan 0.000 0.450 58 W N 0.786 122.095 121.300 0.015 0.000 3.005 58 W HA 0.580 5.240 4.660 -0.000 0.000 0.343 58 W C -1.911 174.592 176.519 -0.025 0.000 1.243 58 W CA -1.071 56.282 57.345 0.015 0.000 1.186 58 W CB 1.173 30.684 29.460 0.085 0.000 1.453 58 W HN 0.297 nan 8.180 nan 0.000 0.575 59 K N 1.856 122.310 120.400 0.090 0.000 2.427 59 K HA 0.733 5.053 4.320 0.000 0.000 0.252 59 K C -1.834 174.765 176.600 -0.003 0.000 0.931 59 K CA -0.747 55.510 56.287 -0.050 0.000 0.793 59 K CB 1.702 34.166 32.500 -0.061 0.000 1.211 59 K HN 0.747 nan 8.250 nan 0.000 0.426 60 L N 3.559 124.743 121.223 -0.064 0.000 2.436 60 L HA 0.325 4.665 4.340 0.000 0.000 0.268 60 L C 0.661 177.487 176.870 -0.074 0.000 0.974 60 L CA -1.017 53.749 54.840 -0.122 0.000 0.826 60 L CB 1.854 43.767 42.059 -0.243 0.000 1.291 60 L HN 0.655 nan 8.230 nan 0.000 0.406 61 N N 0.406 119.071 118.700 -0.058 0.000 2.149 61 N HA -0.140 4.600 4.740 0.000 0.000 0.188 61 N C 1.526 177.047 175.510 0.018 0.000 1.019 61 N CA 1.394 54.436 53.050 -0.014 0.000 0.857 61 N CB -0.068 38.419 38.487 -0.000 0.000 0.997 61 N HN 0.568 nan 8.380 nan 0.000 0.426 62 S N 0.569 116.276 115.700 0.012 0.000 2.441 62 S HA -0.076 4.394 4.470 0.000 0.000 0.242 62 S C 1.450 176.098 174.600 0.080 0.000 1.018 62 S CA 0.775 59.008 58.200 0.056 0.000 0.988 62 S CB -0.091 63.149 63.200 0.066 0.000 0.778 62 S HN 0.328 nan 8.310 nan 0.000 0.498 63 L N 1.196 122.466 121.223 0.078 0.000 3.017 63 L HA 0.381 4.721 4.340 0.000 0.000 0.255 63 L C 0.043 177.055 176.870 0.237 0.000 1.247 63 L CA -0.285 54.648 54.840 0.154 0.000 1.038 63 L CB -0.112 42.027 42.059 0.134 0.000 1.380 63 L HN 0.355 nan 8.230 nan 0.000 0.548 64 M N -0.741 118.964 119.600 0.175 0.000 2.472 64 M HA 0.661 5.141 4.480 0.000 0.000 0.331 64 M C -1.025 175.454 176.300 0.297 0.000 1.170 64 M CA -0.598 54.775 55.300 0.121 0.000 1.009 64 M CB 1.557 34.144 32.600 -0.022 0.000 1.672 64 M HN 0.135 nan 8.290 nan 0.000 0.453 65 W N 0.117 121.474 121.300 0.095 0.000 3.042 65 W HA 0.625 5.285 4.660 0.000 0.000 0.342 65 W C -2.015 174.598 176.519 0.156 0.000 1.240 65 W CA -0.822 56.595 57.345 0.120 0.000 1.166 65 W CB 0.618 30.103 29.460 0.043 0.000 1.469 65 W HN 0.615 nan 8.180 nan 0.000 0.579 66 D N 2.031 122.665 120.400 0.390 0.000 2.396 66 D HA 0.313 4.953 4.640 0.000 0.000 0.225 66 D C -1.514 174.992 176.300 0.344 0.000 1.121 66 D CA -2.333 51.780 54.000 0.188 0.000 0.853 66 D CB 1.906 42.784 40.800 0.130 0.000 1.043 66 D HN 0.011 nan 8.370 nan 0.000 0.500 67 P HA -0.166 nan 4.420 nan 0.000 0.216 67 P C 1.102 178.511 177.300 0.183 0.000 1.154 67 P CA 0.923 64.154 63.100 0.218 0.000 0.865 67 P CB 0.325 31.988 31.700 -0.062 0.000 0.789 68 N N -0.314 118.425 118.700 0.066 0.000 2.192 68 N HA -0.176 4.564 4.740 0.000 0.000 0.188 68 N C 1.281 176.780 175.510 -0.018 0.000 1.013 68 N CA 1.177 54.239 53.050 0.019 0.000 0.863 68 N CB -0.427 38.054 38.487 -0.010 0.000 0.990 68 N HN 0.422 nan 8.380 nan 0.000 0.430 69 E N -0.990 119.182 120.200 -0.047 0.000 2.489 69 E HA -0.013 4.337 4.350 0.000 0.000 0.193 69 E C -0.271 175.959 176.600 -0.616 0.000 1.057 69 E CA 0.196 56.406 56.400 -0.317 0.000 0.866 69 E CB 0.220 29.678 29.700 -0.402 0.000 0.916 69 E HN 0.420 nan 8.360 nan 0.000 0.500 70 Y N -0.401 119.936 120.300 0.062 0.000 2.685 70 Y HA 0.281 4.831 4.550 -0.000 0.000 0.284 70 Y C 0.771 176.695 175.900 0.040 0.000 0.944 70 Y CA -0.594 57.521 58.100 0.025 0.000 1.107 70 Y CB 1.082 39.538 38.460 -0.007 0.000 1.188 70 Y HN 0.009 nan 8.280 nan 0.000 0.635 71 G N 1.734 110.595 108.800 0.102 0.000 2.395 71 G HA2 -0.399 3.561 3.960 0.000 0.000 0.300 71 G HA3 -0.399 3.561 3.960 0.000 0.000 0.300 71 G C 0.513 175.472 174.900 0.099 0.000 0.998 71 G CA 0.900 46.046 45.100 0.077 0.000 1.046 71 G HN 0.656 nan 8.290 nan 0.000 0.513 72 N N -2.501 116.267 118.700 0.113 0.000 2.863 72 N HA -0.199 4.541 4.740 0.000 0.000 0.245 72 N C 0.738 176.336 175.510 0.146 0.000 1.001 72 N CA 1.476 54.584 53.050 0.097 0.000 0.901 72 N CB -1.449 37.071 38.487 0.055 0.000 1.124 72 N HN 0.787 nan 8.380 nan 0.000 0.582 73 I N 1.741 122.450 120.570 0.231 0.000 2.664 73 I HA -0.085 4.085 4.170 0.000 0.000 0.284 73 I C 1.939 178.320 176.117 0.439 0.000 1.154 73 I CA 0.970 62.451 61.300 0.302 0.000 1.402 73 I CB 0.551 38.717 38.000 0.278 0.000 1.395 73 I HN 0.259 nan 8.210 nan 0.000 0.545 74 T N 0.807 115.560 114.554 0.331 0.000 3.034 74 T HA 0.126 4.476 4.350 0.000 0.000 0.248 74 T C 0.047 174.975 174.700 0.380 0.000 1.040 74 T CA 0.106 62.385 62.100 0.299 0.000 1.107 74 T CB -0.010 68.979 68.868 0.201 0.000 0.932 74 T HN 0.693 nan 8.240 nan 0.000 0.474 75 D N 0.505 121.148 120.400 0.404 0.000 2.736 75 D HA 0.530 5.170 4.640 0.000 0.000 0.223 75 D C -0.907 175.622 176.300 0.381 0.000 1.231 75 D CA -1.105 53.108 54.000 0.355 0.000 0.818 75 D CB 1.017 41.882 40.800 0.108 0.000 1.587 75 D HN 0.379 nan 8.370 nan 0.000 0.463 76 F N -1.420 118.660 119.950 0.217 0.000 2.613 76 F HA 0.782 5.309 4.527 0.000 0.000 0.314 76 F C -0.860 174.998 175.800 0.096 0.000 1.075 76 F CA -1.313 56.755 58.000 0.113 0.000 0.945 76 F CB 1.681 40.706 39.000 0.042 0.000 1.310 76 F HN 0.190 nan 8.300 nan 0.000 0.467 77 R N 1.095 121.747 120.500 0.254 0.000 2.393 77 R HA 0.706 5.046 4.340 0.000 0.000 0.310 77 R C -0.916 175.558 176.300 0.289 0.000 0.968 77 R CA -0.653 55.537 56.100 0.149 0.000 0.867 77 R CB 1.908 32.267 30.300 0.097 0.000 1.124 77 R HN 0.911 nan 8.270 nan 0.000 0.450 78 T N 0.374 115.059 114.554 0.219 0.000 2.868 78 T HA 0.270 4.620 4.350 0.000 0.000 0.306 78 T C -0.889 173.878 174.700 0.112 0.000 1.224 78 T CA -0.661 61.576 62.100 0.228 0.000 1.012 78 T CB 1.310 70.444 68.868 0.443 0.000 1.221 78 T HN 0.604 nan 8.240 nan 0.000 0.499 79 S N 2.047 117.782 115.700 0.058 0.000 2.564 79 S HA 0.492 4.962 4.470 0.000 0.000 0.278 79 S C 1.803 176.432 174.600 0.048 0.000 1.333 79 S CA 0.080 58.317 58.200 0.062 0.000 1.048 79 S CB 0.932 64.151 63.200 0.032 0.000 0.900 79 S HN 1.014 nan 8.310 nan 0.000 0.505 80 A N 3.592 126.492 122.820 0.133 0.000 1.997 80 A HA 0.002 4.322 4.320 0.000 0.000 0.221 80 A C 2.262 179.816 177.584 -0.049 0.000 1.172 80 A CA 1.898 53.950 52.037 0.025 0.000 0.645 80 A CB -1.500 17.530 19.000 0.050 0.000 0.813 80 A HN 1.556 nan 8.150 nan 0.000 0.454 81 A N -1.008 121.800 122.820 -0.020 0.000 2.239 81 A HA 0.030 4.350 4.320 0.000 0.000 0.209 81 A C 1.307 178.840 177.584 -0.085 0.000 1.171 81 A CA 1.311 53.321 52.037 -0.045 0.000 0.768 81 A CB -0.336 18.651 19.000 -0.022 0.000 0.790 81 A HN 0.409 nan 8.150 nan 0.000 0.478 82 D N -0.369 119.942 120.400 -0.148 0.000 2.348 82 D HA 0.174 4.814 4.640 0.000 0.000 0.211 82 D C 0.767 176.897 176.300 -0.283 0.000 0.998 82 D CA 0.551 54.342 54.000 -0.347 0.000 0.873 82 D CB 0.182 40.603 40.800 -0.632 0.000 0.925 82 D HN 0.720 nan 8.370 nan 0.000 0.524 83 I N -4.643 115.894 120.570 -0.054 0.000 3.145 83 I HA 0.516 4.686 4.170 0.000 0.000 0.313 83 I C -0.783 175.459 176.117 0.208 0.000 1.122 83 I CA -1.492 59.904 61.300 0.159 0.000 0.987 83 I CB 1.676 39.821 38.000 0.243 0.000 1.236 83 I HN -0.241 nan 8.210 nan 0.000 0.453 84 W N 3.192 124.594 121.300 0.170 0.000 2.218 84 W HA 0.579 5.239 4.660 -0.000 0.000 0.326 84 W C -0.394 176.145 176.519 0.033 0.000 1.276 84 W CA 0.547 57.968 57.345 0.126 0.000 1.210 84 W CB 1.025 30.646 29.460 0.268 0.000 1.143 84 W HN 0.780 nan 8.180 nan 0.000 0.563 85 T N 4.164 118.139 114.554 -0.965 0.000 2.909 85 T HA 0.616 4.966 4.350 0.000 0.000 0.299 85 T C -2.691 170.931 174.700 -1.798 0.000 1.073 85 T CA -2.090 59.277 62.100 -1.221 0.000 0.999 85 T CB 1.726 70.162 68.868 -0.720 0.000 1.098 85 T HN 0.222 nan 8.240 nan 0.000 0.477 86 P HA 0.287 nan 4.420 nan 0.000 0.274 86 P C -0.121 176.908 177.300 -0.452 0.000 1.256 86 P CA -0.334 62.149 63.100 -1.029 0.000 0.795 86 P CB 0.397 31.763 31.700 -0.557 0.000 1.038 87 D N -0.226 120.106 120.400 -0.114 0.000 2.561 87 D HA 0.055 4.695 4.640 0.000 0.000 0.232 87 D C 0.021 176.413 176.300 0.154 0.000 1.198 87 D CA -0.109 53.916 54.000 0.042 0.000 0.826 87 D CB -0.665 40.235 40.800 0.168 0.000 0.992 87 D HN 0.029 nan 8.370 nan 0.000 0.490 88 I N 2.060 122.696 120.570 0.110 0.000 2.598 88 I HA 0.134 4.304 4.170 0.000 0.000 0.284 88 I C 0.733 176.980 176.117 0.217 0.000 1.140 88 I CA 0.358 61.769 61.300 0.185 0.000 1.420 88 I CB -0.244 37.858 38.000 0.170 0.000 1.387 88 I HN 0.094 nan 8.210 nan 0.000 0.553 89 T N 2.448 117.123 114.554 0.202 0.000 2.868 89 T HA 0.706 5.056 4.350 0.000 0.000 0.306 89 T C -0.377 174.166 174.700 -0.262 0.000 1.224 89 T CA -1.000 61.150 62.100 0.083 0.000 1.012 89 T CB 1.811 70.759 68.868 0.134 0.000 1.221 89 T HN 0.630 nan 8.240 nan 0.000 0.499 90 A N 1.040 123.525 122.820 -0.560 0.000 2.396 90 A HA 0.473 4.793 4.320 0.000 0.000 0.279 90 A C 0.386 177.878 177.584 -0.153 0.000 1.165 90 A CA -0.473 51.038 52.037 -0.876 0.000 0.824 90 A CB -0.563 17.919 19.000 -0.863 0.000 1.100 90 A HN 0.829 nan 8.150 nan 0.000 0.516 91 Y N 1.634 121.879 120.300 -0.093 0.000 2.639 91 Y HA -0.037 4.513 4.550 -0.000 0.000 0.297 91 Y C 1.611 177.551 175.900 0.067 0.000 1.151 91 Y CA 1.058 59.211 58.100 0.089 0.000 1.335 91 Y CB -0.089 38.384 38.460 0.022 0.000 0.994 91 Y HN 0.548 nan 8.280 nan 0.000 0.548 92 S N -0.901 114.881 115.700 0.136 0.000 2.855 92 S HA 0.092 4.562 4.470 0.000 0.000 0.249 92 S C 0.481 175.170 174.600 0.149 0.000 1.033 92 S CA -0.332 57.950 58.200 0.137 0.000 1.038 92 S CB -0.104 63.181 63.200 0.141 0.000 0.960 92 S HN 0.324 nan 8.310 nan 0.000 0.548 93 S N 1.557 117.321 115.700 0.106 0.000 2.573 93 S HA 0.144 4.614 4.470 0.000 0.000 0.277 93 S C 1.132 175.790 174.600 0.096 0.000 1.346 93 S CA 0.282 58.551 58.200 0.115 0.000 1.034 93 S CB 0.757 63.989 63.200 0.053 0.000 0.879 93 S HN 0.416 nan 8.310 nan 0.000 0.528 94 T N -1.343 113.261 114.554 0.083 0.000 3.003 94 T HA 0.347 4.697 4.350 0.000 0.000 0.261 94 T C 0.401 175.117 174.700 0.026 0.000 1.003 94 T CA -0.577 61.551 62.100 0.047 0.000 0.917 94 T CB -0.108 68.779 68.868 0.031 0.000 1.084 94 T HN 0.706 nan 8.240 nan 0.000 0.522 95 R N 0.927 121.444 120.500 0.028 0.000 2.739 95 R HA 0.517 4.857 4.340 0.000 0.000 0.271 95 R C -3.349 172.954 176.300 0.006 0.000 1.010 95 R CA -2.129 53.977 56.100 0.011 0.000 0.897 95 R CB 0.357 30.661 30.300 0.007 0.000 1.236 95 R HN -0.006 nan 8.270 nan 0.000 0.466 96 P HA -0.004 nan 4.420 nan 0.000 0.267 96 P C 0.018 177.317 177.300 -0.001 0.000 1.205 96 P CA -0.220 62.869 63.100 -0.017 0.000 0.765 96 P CB 0.527 32.213 31.700 -0.024 0.000 0.828 97 V N 4.018 123.936 119.914 0.008 0.000 3.032 97 V HA -0.061 4.059 4.120 0.000 0.000 0.307 97 V C 0.167 176.266 176.094 0.009 0.000 1.097 97 V CA 0.559 62.876 62.300 0.028 0.000 1.191 97 V CB 0.298 32.162 31.823 0.068 0.000 0.964 97 V HN 0.470 nan 8.190 nan 0.000 0.494 98 Q N 4.017 123.815 119.800 -0.005 0.000 2.322 98 Q HA 0.455 4.795 4.340 0.000 0.000 0.265 98 Q C -0.988 174.999 176.000 -0.022 0.000 0.985 98 Q CA -0.726 55.068 55.803 -0.016 0.000 0.849 98 Q CB 2.148 30.870 28.738 -0.026 0.000 1.274 98 Q HN 0.648 nan 8.270 nan 0.000 0.449 99 V N 4.553 124.462 119.914 -0.009 0.000 2.530 99 V HA 0.097 4.217 4.120 0.000 0.000 0.282 99 V C 0.789 176.870 176.094 -0.022 0.000 1.048 99 V CA 0.163 62.458 62.300 -0.009 0.000 0.997 99 V CB 0.704 32.531 31.823 0.007 0.000 0.987 99 V HN 0.736 nan 8.190 nan 0.000 0.477 100 L N 4.345 125.552 121.223 -0.027 0.000 3.014 100 L HA 0.348 4.688 4.340 0.000 0.000 0.263 100 L C 0.532 177.390 176.870 -0.020 0.000 1.207 100 L CA 0.106 54.932 54.840 -0.024 0.000 1.017 100 L CB 0.080 42.125 42.059 -0.024 0.000 1.360 100 L HN 0.836 nan 8.230 nan 0.000 0.560 101 S N -1.731 113.949 115.700 -0.034 0.000 2.643 101 S HA 0.694 5.164 4.470 0.000 0.000 0.270 101 S C -3.037 171.529 174.600 -0.057 0.000 1.166 101 S CA -1.095 57.073 58.200 -0.052 0.000 0.815 101 S CB 1.324 64.472 63.200 -0.087 0.000 1.139 101 S HN -0.198 nan 8.310 nan 0.000 0.472 102 P HA 0.365 nan 4.420 nan 0.000 0.275 102 P C -1.245 176.015 177.300 -0.067 0.000 1.228 102 P CA -0.306 62.768 63.100 -0.043 0.000 0.786 102 P CB 0.161 31.840 31.700 -0.035 0.000 0.927 103 Q N 2.063 121.862 119.800 -0.002 0.000 2.430 103 Q HA 0.499 4.839 4.340 0.000 0.000 0.245 103 Q C -0.528 175.577 176.000 0.175 0.000 1.021 103 Q CA -0.052 55.786 55.803 0.057 0.000 0.867 103 Q CB 0.460 29.349 28.738 0.252 0.000 1.210 103 Q HN 0.424 nan 8.270 nan 0.000 0.487 104 I N 1.368 122.001 120.570 0.105 0.000 2.533 104 I HA 0.627 4.797 4.170 0.000 0.000 0.290 104 I C -0.598 175.635 176.117 0.194 0.000 1.056 104 I CA -0.863 60.521 61.300 0.139 0.000 1.057 104 I CB 2.033 40.063 38.000 0.050 0.000 1.240 104 I HN 0.499 nan 8.210 nan 0.000 0.423 105 A N 4.910 127.866 122.820 0.227 0.000 2.299 105 A HA 0.809 5.129 4.320 0.000 0.000 0.332 105 A C -1.078 176.504 177.584 -0.004 0.000 1.131 105 A CA -0.653 51.486 52.037 0.169 0.000 0.844 105 A CB 1.917 21.000 19.000 0.137 0.000 1.251 105 A HN 0.482 nan 8.150 nan 0.000 0.486 106 V N 2.080 121.943 119.914 -0.085 0.000 2.357 106 V HA 0.539 4.659 4.120 0.000 0.000 0.284 106 V C -0.788 175.140 176.094 -0.276 0.000 1.018 106 V CA -0.363 61.841 62.300 -0.160 0.000 0.841 106 V CB 1.124 32.884 31.823 -0.106 0.000 0.991 106 V HN 0.676 nan 8.190 nan 0.000 0.437 107 V N 6.165 125.803 119.914 -0.460 0.000 2.481 107 V HA 0.527 4.647 4.120 0.000 0.000 0.286 107 V C 0.541 176.483 176.094 -0.253 0.000 1.042 107 V CA -0.222 61.798 62.300 -0.467 0.000 0.928 107 V CB 1.769 33.101 31.823 -0.817 0.000 0.986 107 V HN 0.946 nan 8.190 nan 0.000 0.462 108 T N 2.872 117.311 114.554 -0.192 0.000 2.925 108 T HA 0.287 4.637 4.350 0.000 0.000 0.285 108 T C 1.222 175.569 174.700 -0.587 0.000 1.021 108 T CA -0.242 61.706 62.100 -0.254 0.000 1.042 108 T CB 0.910 69.582 68.868 -0.327 0.000 1.037 108 T HN 0.930 nan 8.240 nan 0.000 0.481 109 H N 1.380 119.840 119.070 -1.016 0.000 2.541 109 H HA -0.100 4.456 4.556 -0.000 0.000 0.289 109 H C 0.750 175.529 175.328 -0.916 0.000 1.054 109 H CA 1.546 56.447 56.048 -1.912 0.000 1.250 109 H CB 0.050 28.921 29.762 -1.484 0.000 1.369 109 H HN 0.625 nan 8.280 nan 0.000 0.578 110 D N -0.722 119.170 120.400 -0.847 0.000 2.369 110 D HA 0.116 4.756 4.640 0.000 0.000 0.211 110 D C 1.558 177.691 176.300 -0.277 0.000 1.077 110 D CA 0.526 54.234 54.000 -0.486 0.000 0.842 110 D CB -0.047 40.454 40.800 -0.498 0.000 0.947 110 D HN 0.543 nan 8.370 nan 0.000 0.509 111 G N -0.058 108.595 108.800 -0.244 0.000 2.176 111 G HA2 -0.229 3.731 3.960 0.000 0.000 0.232 111 G HA3 -0.229 3.731 3.960 0.000 0.000 0.232 111 G C 0.079 174.862 174.900 -0.195 0.000 0.986 111 G CA 0.071 45.090 45.100 -0.135 0.000 0.643 111 G HN 0.338 nan 8.290 nan 0.000 0.522 112 S N 0.265 115.810 115.700 -0.258 0.000 2.481 112 S HA 0.549 5.019 4.470 0.000 0.000 0.276 112 S C 0.391 174.755 174.600 -0.393 0.000 1.247 112 S CA -0.206 57.811 58.200 -0.305 0.000 1.053 112 S CB 1.972 65.011 63.200 -0.268 0.000 0.925 112 S HN 0.697 nan 8.310 nan 0.000 0.491 113 V N 5.374 124.906 119.914 -0.637 0.000 2.459 113 V HA 0.521 4.641 4.120 0.000 0.000 0.295 113 V C -0.021 175.624 176.094 -0.749 0.000 1.029 113 V CA -0.565 61.268 62.300 -0.778 0.000 0.874 113 V CB 1.661 32.731 31.823 -1.254 0.000 0.985 113 V HN 0.806 nan 8.190 nan 0.000 0.438 114 M N 4.494 123.856 119.600 -0.397 0.000 2.591 114 M HA 0.678 5.158 4.480 0.000 0.000 0.306 114 M C -2.153 174.140 176.300 -0.012 0.000 1.190 114 M CA -0.665 54.506 55.300 -0.214 0.000 0.889 114 M CB 2.537 35.054 32.600 -0.139 0.000 1.728 114 M HN 0.714 nan 8.290 nan 0.000 0.458 115 F N 4.474 124.353 119.950 -0.120 0.000 2.839 115 F HA 0.452 4.979 4.527 -0.000 0.000 0.344 115 F C -1.958 173.833 175.800 -0.015 0.000 1.242 115 F CA -0.557 57.420 58.000 -0.038 0.000 1.091 115 F CB 0.842 39.877 39.000 0.058 0.000 1.374 115 F HN 0.366 nan 8.300 nan 0.000 0.553 116 I N 7.862 128.229 120.570 -0.339 0.000 2.750 116 I HA 0.354 4.524 4.170 0.000 0.000 0.279 116 I C -2.460 173.417 176.117 -0.399 0.000 1.206 116 I CA -1.499 59.624 61.300 -0.296 0.000 1.101 116 I CB 0.548 38.437 38.000 -0.185 0.000 1.431 116 I HN 0.237 nan 8.210 nan 0.000 0.551 117 P HA 0.549 nan 4.420 nan 0.000 0.284 117 P C -0.415 176.846 177.300 -0.063 0.000 1.258 117 P CA -0.518 62.388 63.100 -0.324 0.000 0.824 117 P CB 1.295 32.760 31.700 -0.392 0.000 1.038 118 A N 2.342 125.164 122.820 0.004 0.000 2.302 118 A HA 0.543 4.863 4.320 0.000 0.000 0.285 118 A C -0.287 177.304 177.584 0.012 0.000 1.105 118 A CA -0.261 51.885 52.037 0.181 0.000 0.816 118 A CB 0.304 19.451 19.000 0.244 0.000 1.067 118 A HN 0.582 nan 8.150 nan 0.000 0.489 119 Q N 0.471 120.181 119.800 -0.149 0.000 2.377 119 Q HA 0.413 4.753 4.340 0.000 0.000 0.279 119 Q C -1.184 174.549 176.000 -0.445 0.000 1.049 119 Q CA -0.706 54.922 55.803 -0.291 0.000 0.825 119 Q CB 2.704 31.281 28.738 -0.268 0.000 1.401 119 Q HN 0.775 nan 8.270 nan 0.000 0.404 120 R N 1.882 122.242 120.500 -0.232 0.000 2.295 120 R HA 0.592 4.932 4.340 0.000 0.000 0.324 120 R C -1.571 174.674 176.300 -0.090 0.000 0.968 120 R CA -0.563 55.436 56.100 -0.168 0.000 0.837 120 R CB 0.831 31.077 30.300 -0.090 0.000 1.133 120 R HN 0.587 nan 8.270 nan 0.000 0.450 121 L N 2.702 123.912 121.223 -0.022 0.000 2.385 121 L HA 0.462 4.802 4.340 0.000 0.000 0.273 121 L C -1.317 175.674 176.870 0.202 0.000 0.990 121 L CA -0.033 54.890 54.840 0.138 0.000 0.821 121 L CB 2.479 44.723 42.059 0.309 0.000 1.279 121 L HN 0.517 nan 8.230 nan 0.000 0.412 122 S N 4.914 120.709 115.700 0.157 0.000 2.437 122 S HA 0.807 5.277 4.470 0.000 0.000 0.305 122 S C -0.846 173.866 174.600 0.187 0.000 1.109 122 S CA -0.360 57.893 58.200 0.088 0.000 1.099 122 S CB 0.636 63.847 63.200 0.019 0.000 1.004 122 S HN 0.512 nan 8.310 nan 0.000 0.475 123 F N -0.230 119.735 119.950 0.026 0.000 2.692 123 F HA 0.682 5.209 4.527 0.000 0.000 0.320 123 F C -0.935 174.883 175.800 0.029 0.000 1.123 123 F CA -1.706 56.310 58.000 0.027 0.000 0.961 123 F CB 0.871 39.891 39.000 0.032 0.000 1.383 123 F HN 0.269 nan 8.300 nan 0.000 0.483 124 M N 2.732 122.451 119.600 0.198 0.000 2.220 124 M HA 0.398 4.878 4.480 0.000 0.000 0.343 124 M C -0.940 175.398 176.300 0.062 0.000 1.470 124 M CA -0.013 55.333 55.300 0.076 0.000 1.161 124 M CB 0.477 33.149 32.600 0.120 0.000 1.737 124 M HN 0.691 nan 8.290 nan 0.000 0.464 125 c N 3.815 122.360 118.600 -0.092 0.000 2.871 125 c HA 0.296 4.866 4.570 0.000 0.000 0.378 125 c C -1.140 172.927 174.090 -0.038 0.000 1.052 125 c CA -0.943 55.364 56.329 -0.037 0.000 1.250 125 c CB 1.391 43.865 42.510 -0.060 0.000 1.689 125 c HN 0.924 nan 8.230 nan 0.000 0.506 126 D N 6.310 126.709 120.400 -0.001 0.000 2.336 126 D HA 0.380 5.020 4.640 0.000 0.000 0.249 126 D C -1.329 174.962 176.300 -0.015 0.000 1.213 126 D CA -1.206 52.789 54.000 -0.008 0.000 0.870 126 D CB 1.211 42.010 40.800 -0.001 0.000 1.076 126 D HN 0.496 nan 8.370 nan 0.000 0.483 127 P HA 0.077 nan 4.420 nan 0.000 0.261 127 P C -0.339 176.937 177.300 -0.040 0.000 1.352 127 P CA -0.295 62.789 63.100 -0.025 0.000 0.891 127 P CB 0.060 31.778 31.700 0.031 0.000 1.383 128 T N 1.147 115.683 114.554 -0.030 0.000 2.822 128 T HA 0.299 4.649 4.350 0.000 0.000 0.288 128 T C 1.441 176.112 174.700 -0.049 0.000 0.991 128 T CA 1.686 63.770 62.100 -0.026 0.000 1.176 128 T CB -0.385 68.472 68.868 -0.019 0.000 0.951 128 T HN 0.401 nan 8.240 nan 0.000 0.526 129 G N 2.243 111.019 108.800 -0.040 0.000 2.168 129 G HA2 -0.248 3.712 3.960 0.000 0.000 0.197 129 G HA3 -0.248 3.712 3.960 0.000 0.000 0.197 129 G C 0.969 175.825 174.900 -0.072 0.000 0.997 129 G CA 0.074 45.142 45.100 -0.053 0.000 0.658 129 G HN 0.695 nan 8.290 nan 0.000 0.513 130 V N 1.361 121.238 119.914 -0.061 0.000 2.515 130 V HA -0.046 4.074 4.120 0.000 0.000 0.250 130 V C 2.503 178.635 176.094 0.064 0.000 1.058 130 V CA 3.337 65.616 62.300 -0.035 0.000 1.064 130 V CB -0.263 31.611 31.823 0.085 0.000 0.675 130 V HN 0.613 nan 8.190 nan 0.000 0.461 131 D N 0.191 120.624 120.400 0.055 0.000 2.149 131 D HA -0.057 4.583 4.640 0.000 0.000 0.201 131 D C 1.646 177.961 176.300 0.025 0.000 0.972 131 D CA 1.052 55.082 54.000 0.049 0.000 0.835 131 D CB -0.711 40.113 40.800 0.039 0.000 0.966 131 D HN 0.513 nan 8.370 nan 0.000 0.476 132 S N -0.280 115.423 115.700 0.005 0.000 2.553 132 S HA -0.170 4.300 4.470 0.000 0.000 0.271 132 S C 1.159 175.757 174.600 -0.002 0.000 1.362 132 S CA -0.145 58.053 58.200 -0.005 0.000 1.010 132 S CB 0.707 63.895 63.200 -0.020 0.000 0.865 132 S HN 0.289 nan 8.310 nan 0.000 0.543 133 E N 0.569 120.767 120.200 -0.004 0.000 2.285 133 E HA -0.070 4.280 4.350 0.000 0.000 0.194 133 E C 1.193 177.789 176.600 -0.007 0.000 0.997 133 E CA 0.780 57.180 56.400 -0.000 0.000 0.845 133 E CB 0.038 29.738 29.700 -0.000 0.000 0.782 133 E HN 0.754 nan 8.360 nan 0.000 0.491 134 E N -0.489 119.700 120.200 -0.018 0.000 2.385 134 E HA 0.151 4.501 4.350 0.000 0.000 0.194 134 E C 0.837 177.407 176.600 -0.049 0.000 1.013 134 E CA 0.528 56.912 56.400 -0.027 0.000 0.866 134 E CB 0.400 30.083 29.700 -0.028 0.000 0.832 134 E HN 0.335 nan 8.360 nan 0.000 0.500 135 G N -0.078 108.684 108.800 -0.065 0.000 2.593 135 G HA2 -0.221 3.739 3.960 0.000 0.000 0.237 135 G HA3 -0.221 3.739 3.960 0.000 0.000 0.237 135 G C -0.695 174.080 174.900 -0.208 0.000 1.312 135 G CA -0.331 44.689 45.100 -0.134 0.000 0.896 135 G HN 0.439 nan 8.290 nan 0.000 0.574 136 V N -0.472 119.208 119.914 -0.389 0.000 2.971 136 V HA 0.785 4.905 4.120 0.000 0.000 0.309 136 V C -0.172 175.682 176.094 -0.400 0.000 1.130 136 V CA 0.341 62.407 62.300 -0.389 0.000 0.964 136 V CB 2.319 33.873 31.823 -0.448 0.000 1.029 136 V HN 1.495 nan 8.190 nan 0.000 0.427 137 T N 4.643 119.089 114.554 -0.180 0.000 2.779 137 T HA 0.513 4.863 4.350 0.000 0.000 0.280 137 T C -0.621 174.104 174.700 0.041 0.000 0.987 137 T CA -0.219 61.851 62.100 -0.051 0.000 0.966 137 T CB 0.760 69.620 68.868 -0.014 0.000 0.933 137 T HN 0.776 nan 8.240 nan 0.000 0.442 138 c N 3.118 121.824 118.600 0.177 0.000 2.417 138 c HA 0.944 5.514 4.570 0.000 0.000 0.324 138 c C 0.471 174.706 174.090 0.241 0.000 1.240 138 c CA -0.622 55.883 56.329 0.295 0.000 1.632 138 c CB 0.280 43.101 42.510 0.519 0.000 2.241 138 c HN 1.053 nan 8.230 nan 0.000 0.499 139 A N 2.162 125.110 122.820 0.215 0.000 2.414 139 A HA 0.893 5.213 4.320 0.000 0.000 0.306 139 A C -1.281 176.305 177.584 0.005 0.000 1.054 139 A CA -0.492 51.587 52.037 0.071 0.000 0.724 139 A CB 1.578 20.612 19.000 0.057 0.000 1.267 139 A HN 1.192 nan 8.150 nan 0.000 0.418 140 V N 2.714 122.532 119.914 -0.161 0.000 2.851 140 V HA 0.675 4.795 4.120 0.000 0.000 0.307 140 V C -1.087 174.963 176.094 -0.074 0.000 1.129 140 V CA -0.700 61.471 62.300 -0.214 0.000 0.932 140 V CB 2.047 33.478 31.823 -0.653 0.000 1.024 140 V HN 1.085 nan 8.190 nan 0.000 0.426 141 K N 5.227 125.603 120.400 -0.039 0.000 2.164 141 K HA 0.651 4.971 4.320 0.000 0.000 0.258 141 K C -1.547 174.960 176.600 -0.156 0.000 0.951 141 K CA -0.539 55.758 56.287 0.017 0.000 0.844 141 K CB 2.036 34.568 32.500 0.054 0.000 1.099 141 K HN 0.459 nan 8.250 nan 0.000 0.435 142 F N 0.493 120.303 119.950 -0.233 0.000 2.450 142 F HA 0.621 5.148 4.527 -0.000 0.000 0.332 142 F C 0.710 176.269 175.800 -0.402 0.000 1.093 142 F CA -0.185 57.639 58.000 -0.293 0.000 1.003 142 F CB 2.557 41.539 39.000 -0.029 0.000 1.151 142 F HN 0.891 nan 8.300 nan 0.000 0.474 143 G N 0.517 109.073 108.800 -0.407 0.000 2.559 143 G HA2 0.366 4.326 3.960 0.000 0.000 0.291 143 G HA3 0.366 4.326 3.960 0.000 0.000 0.291 143 G C -1.605 173.396 174.900 0.168 0.000 1.424 143 G CA -0.856 44.172 45.100 -0.120 0.000 0.786 143 G HN 0.611 nan 8.290 nan 0.000 0.485 144 S N -0.637 115.246 115.700 0.305 0.000 2.568 144 S HA 0.107 4.577 4.470 0.000 0.000 0.282 144 S C 0.942 175.822 174.600 0.467 0.000 1.338 144 S CA -0.085 58.343 58.200 0.379 0.000 1.045 144 S CB 0.350 63.798 63.200 0.412 0.000 0.873 144 S HN 0.584 nan 8.310 nan 0.000 0.516 145 W N 3.826 125.268 121.300 0.236 0.000 2.523 145 W HA 0.039 4.699 4.660 0.000 0.000 0.278 145 W C 1.251 177.799 176.519 0.048 0.000 1.236 145 W CA 1.333 58.780 57.345 0.171 0.000 1.306 145 W CB 0.068 29.587 29.460 0.098 0.000 1.101 145 W HN 0.701 nan 8.180 nan 0.000 0.577 146 V N -3.291 116.659 119.914 0.059 0.000 3.502 146 V HA 0.280 4.400 4.120 0.000 0.000 0.288 146 V C -0.627 175.298 176.094 -0.282 0.000 1.461 146 V CA -0.214 61.973 62.300 -0.187 0.000 1.029 146 V CB -0.864 30.805 31.823 -0.257 0.000 0.843 146 V HN -0.067 nan 8.190 nan 0.000 0.438 147 Y N 1.351 121.747 120.300 0.160 0.000 2.387 147 Y HA 0.748 5.298 4.550 -0.000 0.000 0.336 147 Y C 0.836 176.827 175.900 0.152 0.000 1.067 147 Y CA -0.281 57.909 58.100 0.150 0.000 1.114 147 Y CB 1.765 40.318 38.460 0.154 0.000 1.208 147 Y HN 0.136 nan 8.280 nan 0.000 0.458 148 S N 0.874 116.730 115.700 0.260 0.000 2.669 148 S HA 0.348 4.818 4.470 0.000 0.000 0.270 148 S C 1.537 176.095 174.600 -0.071 0.000 1.225 148 S CA -0.101 58.085 58.200 -0.023 0.000 0.991 148 S CB 0.823 63.916 63.200 -0.178 0.000 0.987 148 S HN 0.985 nan 8.310 nan 0.000 0.552 149 G N 0.931 109.533 108.800 -0.331 0.000 2.527 149 G HA2 -0.123 3.837 3.960 0.000 0.000 0.219 149 G HA3 -0.123 3.837 3.960 0.000 0.000 0.219 149 G C 0.703 175.563 174.900 -0.066 0.000 1.117 149 G CA 0.508 45.471 45.100 -0.228 0.000 0.759 149 G HN 0.641 nan 8.290 nan 0.000 0.556 150 F N 0.202 120.103 119.950 -0.082 0.000 2.743 150 F HA 0.270 4.797 4.527 -0.000 0.000 0.297 150 F C 2.256 178.052 175.800 -0.008 0.000 1.131 150 F CA 0.137 58.114 58.000 -0.037 0.000 1.426 150 F CB 0.350 39.329 39.000 -0.036 0.000 1.116 150 F HN 0.277 nan 8.300 nan 0.000 0.583 151 E N -1.007 119.309 120.200 0.193 0.000 2.399 151 E HA 0.285 4.635 4.350 0.000 0.000 0.206 151 E C 0.171 176.764 176.600 -0.011 0.000 0.812 151 E CA 0.249 56.703 56.400 0.090 0.000 1.138 151 E CB 1.150 30.963 29.700 0.190 0.000 1.140 151 E HN 0.046 nan 8.360 nan 0.000 0.536 152 I N 2.024 122.626 120.570 0.055 0.000 2.410 152 I HA 0.207 4.377 4.170 0.000 0.000 0.286 152 I C -1.201 174.956 176.117 0.066 0.000 1.009 152 I CA -0.801 60.528 61.300 0.048 0.000 1.111 152 I CB 1.687 39.744 38.000 0.095 0.000 1.262 152 I HN -0.068 nan 8.210 nan 0.000 0.443 153 D N 7.415 127.849 120.400 0.056 0.000 2.443 153 D HA 0.306 4.946 4.640 0.000 0.000 0.221 153 D C -1.095 175.240 176.300 0.058 0.000 1.097 153 D CA -0.353 53.678 54.000 0.051 0.000 0.865 153 D CB 0.945 41.775 40.800 0.049 0.000 1.034 153 D HN 0.182 nan 8.370 nan 0.000 0.511 154 L N 3.793 125.051 121.223 0.058 0.000 2.282 154 L HA 0.549 4.889 4.340 0.000 0.000 0.288 154 L C -0.668 176.227 176.870 0.043 0.000 1.033 154 L CA 0.040 54.917 54.840 0.061 0.000 0.807 154 L CB 0.755 42.861 42.059 0.078 0.000 1.209 154 L HN 0.315 nan 8.230 nan 0.000 0.423 155 K N 2.015 122.436 120.400 0.036 0.000 2.399 155 K HA 0.817 5.137 4.320 0.000 0.000 0.260 155 K C -1.072 175.531 176.600 0.005 0.000 1.049 155 K CA -0.784 55.515 56.287 0.021 0.000 0.890 155 K CB 2.146 34.659 32.500 0.022 0.000 1.430 155 K HN 0.674 nan 8.250 nan 0.000 0.459 156 T N -2.878 111.675 114.554 -0.001 0.000 2.896 156 T HA 0.329 4.679 4.350 0.000 0.000 0.297 156 T C -0.349 174.345 174.700 -0.009 0.000 1.108 156 T CA -0.769 61.321 62.100 -0.016 0.000 1.004 156 T CB 1.537 70.397 68.868 -0.012 0.000 1.159 156 T HN 0.370 nan 8.240 nan 0.000 0.499 157 D N 0.389 120.780 120.400 -0.015 0.000 2.346 157 D HA 0.176 4.816 4.640 0.000 0.000 0.206 157 D C 0.536 176.833 176.300 -0.006 0.000 1.001 157 D CA 0.843 54.837 54.000 -0.010 0.000 0.871 157 D CB 0.787 41.579 40.800 -0.014 0.000 0.943 157 D HN 0.718 nan 8.370 nan 0.000 0.518 158 T N -0.517 114.034 114.554 -0.005 0.000 2.982 158 T HA 0.146 4.496 4.350 0.000 0.000 0.321 158 T C -0.895 173.807 174.700 0.004 0.000 1.229 158 T CA -0.675 61.425 62.100 -0.000 0.000 1.044 158 T CB 1.585 70.454 68.868 0.000 0.000 1.184 158 T HN -0.380 nan 8.240 nan 0.000 0.477 159 D N 2.076 122.479 120.400 0.005 0.000 2.349 159 D HA 0.107 4.747 4.640 0.000 0.000 0.224 159 D C 0.359 176.663 176.300 0.007 0.000 1.029 159 D CA 0.455 54.459 54.000 0.008 0.000 0.879 159 D CB 0.378 41.182 40.800 0.006 0.000 0.906 159 D HN 0.364 nan 8.370 nan 0.000 0.528 160 Q N 0.662 120.467 119.800 0.007 0.000 2.274 160 Q HA 0.247 4.587 4.340 0.000 0.000 0.256 160 Q C -0.237 175.772 176.000 0.015 0.000 0.927 160 Q CA -0.494 55.313 55.803 0.006 0.000 0.939 160 Q CB 2.204 30.945 28.738 0.005 0.000 1.201 160 Q HN -0.064 nan 8.270 nan 0.000 0.426 161 V N 3.353 123.273 119.914 0.010 0.000 2.521 161 V HA -0.038 4.082 4.120 0.000 0.000 0.286 161 V C 0.524 176.633 176.094 0.025 0.000 1.034 161 V CA -0.223 62.091 62.300 0.024 0.000 1.045 161 V CB 0.982 32.796 31.823 -0.016 0.000 0.974 161 V HN 0.631 nan 8.190 nan 0.000 0.480 162 D N 4.865 125.292 120.400 0.046 0.000 2.358 162 D HA 0.107 4.747 4.640 0.000 0.000 0.258 162 D C 0.401 176.733 176.300 0.054 0.000 1.223 162 D CA 0.211 54.239 54.000 0.046 0.000 0.886 162 D CB 1.024 41.857 40.800 0.055 0.000 1.120 162 D HN 0.478 nan 8.370 nan 0.000 0.482 163 L N 3.130 124.378 121.223 0.042 0.000 2.857 163 L HA 0.015 4.355 4.340 0.000 0.000 0.249 163 L C 2.091 179.013 176.870 0.086 0.000 1.172 163 L CA -0.112 54.762 54.840 0.057 0.000 0.980 163 L CB 0.171 42.220 42.059 -0.017 0.000 1.299 163 L HN 0.345 nan 8.230 nan 0.000 0.535 164 S N -2.003 113.739 115.700 0.071 0.000 2.507 164 S HA -0.053 4.417 4.470 0.000 0.000 0.235 164 S C 1.455 176.105 174.600 0.083 0.000 0.988 164 S CA 0.934 59.175 58.200 0.069 0.000 0.944 164 S CB -0.011 63.222 63.200 0.055 0.000 0.762 164 S HN 0.309 nan 8.310 nan 0.000 0.526 165 S N -0.438 115.318 115.700 0.094 0.000 2.603 165 S HA 0.307 4.777 4.470 0.000 0.000 0.232 165 S C -0.129 174.530 174.600 0.098 0.000 1.016 165 S CA -0.719 57.525 58.200 0.074 0.000 0.976 165 S CB -0.219 62.987 63.200 0.010 0.000 0.921 165 S HN 0.623 nan 8.310 nan 0.000 0.516 166 Y N 2.917 123.228 120.300 0.018 0.000 2.712 166 Y HA 0.021 4.571 4.550 0.000 0.000 0.333 166 Y C 0.149 176.096 175.900 0.078 0.000 1.225 166 Y CA -0.680 57.444 58.100 0.040 0.000 1.499 166 Y CB 0.074 38.550 38.460 0.027 0.000 1.288 166 Y HN 0.314 nan 8.280 nan 0.000 0.575 167 Y N 6.417 126.407 120.300 -0.516 0.000 2.713 167 Y HA 0.231 4.781 4.550 -0.000 0.000 0.341 167 Y C 1.083 176.881 175.900 -0.169 0.000 1.167 167 Y CA -0.417 57.492 58.100 -0.317 0.000 1.503 167 Y CB 0.331 38.584 38.460 -0.345 0.000 1.199 167 Y HN 0.772 nan 8.280 nan 0.000 0.525 168 A N 3.682 126.234 122.820 -0.447 0.000 2.194 168 A HA -0.142 4.178 4.320 0.000 0.000 0.220 168 A C 1.690 178.967 177.584 -0.512 0.000 1.162 168 A CA 1.884 53.708 52.037 -0.354 0.000 0.674 168 A CB -0.364 18.522 19.000 -0.189 0.000 0.789 168 A HN 0.635 nan 8.150 nan 0.000 0.470 169 S N -0.690 114.346 115.700 -1.107 0.000 2.754 169 S HA 0.233 4.703 4.470 0.000 0.000 0.247 169 S C 0.436 174.768 174.600 -0.447 0.000 1.031 169 S CA -0.084 57.708 58.200 -0.681 0.000 1.014 169 S CB 0.024 62.943 63.200 -0.470 0.000 0.918 169 S HN 0.507 nan 8.310 nan 0.000 0.519 170 S N 1.610 117.087 115.700 -0.372 0.000 2.558 170 S HA 0.084 4.554 4.470 0.000 0.000 0.287 170 S C 1.198 175.790 174.600 -0.012 0.000 1.321 170 S CA 0.091 58.297 58.200 0.010 0.000 1.048 170 S CB 0.440 63.706 63.200 0.110 0.000 0.844 170 S HN 0.407 nan 8.310 nan 0.000 0.512 171 K N 2.029 122.378 120.400 -0.085 0.000 2.504 171 K HA 0.014 4.334 4.320 0.000 0.000 0.195 171 K C -0.575 175.669 176.600 -0.593 0.000 1.036 171 K CA 0.755 56.810 56.287 -0.387 0.000 0.984 171 K CB 0.024 32.167 32.500 -0.594 0.000 0.788 171 K HN 0.576 nan 8.250 nan 0.000 0.488 172 Y N 0.218 120.614 120.300 0.160 0.000 2.524 172 Y HA 0.285 4.835 4.550 -0.000 0.000 0.344 172 Y C -0.224 175.805 175.900 0.216 0.000 1.012 172 Y CA -1.356 56.868 58.100 0.207 0.000 1.068 172 Y CB 1.408 39.988 38.460 0.199 0.000 1.249 172 Y HN -0.148 nan 8.280 nan 0.000 0.468 173 E N 2.351 122.745 120.200 0.323 0.000 2.158 173 E HA 0.394 4.744 4.350 0.000 0.000 0.271 173 E C -1.321 175.347 176.600 0.113 0.000 0.911 173 E CA -0.750 55.746 56.400 0.160 0.000 0.767 173 E CB 0.854 30.620 29.700 0.111 0.000 1.120 173 E HN 0.469 nan 8.360 nan 0.000 0.405 174 I N 6.837 127.350 120.570 -0.094 0.000 2.363 174 I HA 0.025 4.195 4.170 0.000 0.000 0.292 174 I C 1.132 177.224 176.117 -0.041 0.000 1.075 174 I CA 0.252 61.478 61.300 -0.124 0.000 1.333 174 I CB 0.443 38.205 38.000 -0.396 0.000 1.415 174 I HN 0.798 nan 8.210 nan 0.000 0.502 175 L N 4.628 125.869 121.223 0.029 0.000 2.179 175 L HA -0.003 4.337 4.340 0.000 0.000 0.208 175 L C 0.597 177.467 176.870 -0.001 0.000 1.096 175 L CA 0.702 55.551 54.840 0.015 0.000 0.779 175 L CB -0.177 41.896 42.059 0.024 0.000 0.922 175 L HN 0.799 nan 8.230 nan 0.000 0.443 176 S N -1.353 114.349 115.700 0.003 0.000 2.556 176 S HA 0.723 5.193 4.470 0.000 0.000 0.280 176 S C -0.961 173.634 174.600 -0.009 0.000 1.141 176 S CA -0.577 57.618 58.200 -0.008 0.000 0.883 176 S CB 1.892 65.092 63.200 -0.001 0.000 1.103 176 S HN 0.068 nan 8.310 nan 0.000 0.453 177 A N 2.052 124.856 122.820 -0.026 0.000 2.411 177 A HA 0.874 5.194 4.320 0.000 0.000 0.285 177 A C -0.152 177.413 177.584 -0.032 0.000 1.129 177 A CA -0.432 51.583 52.037 -0.037 0.000 0.736 177 A CB 0.940 19.904 19.000 -0.061 0.000 1.186 177 A HN 1.634 nan 8.150 nan 0.000 0.445 178 T N -0.130 114.403 114.554 -0.035 0.000 2.906 178 T HA 0.705 5.055 4.350 0.000 0.000 0.295 178 T C -0.733 173.947 174.700 -0.034 0.000 1.061 178 T CA -0.708 61.378 62.100 -0.022 0.000 1.000 178 T CB 1.634 70.495 68.868 -0.011 0.000 1.103 178 T HN 0.767 nan 8.240 nan 0.000 0.486 179 Q N 0.610 120.408 119.800 -0.002 0.000 3.090 179 Q HA 0.424 4.764 4.340 0.000 0.000 0.241 179 Q C -1.214 174.801 176.000 0.024 0.000 0.958 179 Q CA -0.801 55.015 55.803 0.021 0.000 0.715 179 Q CB 0.548 29.350 28.738 0.106 0.000 1.298 179 Q HN 0.601 nan 8.270 nan 0.000 0.468 180 T N 1.359 115.923 114.554 0.016 0.000 2.799 180 T HA 0.323 4.673 4.350 0.000 0.000 0.286 180 T C -0.219 174.496 174.700 0.025 0.000 0.973 180 T CA -0.626 61.485 62.100 0.018 0.000 1.035 180 T CB 1.458 70.334 68.868 0.014 0.000 0.932 180 T HN 0.407 nan 8.240 nan 0.000 0.469 181 R N 2.232 122.745 120.500 0.022 0.000 2.490 181 R HA 0.239 4.579 4.340 0.000 0.000 0.280 181 R C -0.447 175.865 176.300 0.020 0.000 1.077 181 R CA -0.171 55.944 56.100 0.024 0.000 1.065 181 R CB 0.472 30.784 30.300 0.020 0.000 1.003 181 R HN 0.660 nan 8.270 nan 0.000 0.470 182 Q N 2.303 122.115 119.800 0.021 0.000 2.323 182 Q HA 0.359 4.699 4.340 0.000 0.000 0.271 182 Q C -1.425 174.566 176.000 -0.014 0.000 1.048 182 Q CA -0.883 54.925 55.803 0.010 0.000 0.792 182 Q CB 3.038 31.789 28.738 0.022 0.000 1.280 182 Q HN 0.313 nan 8.270 nan 0.000 0.441 183 V N 2.846 122.732 119.914 -0.046 0.000 2.398 183 V HA 0.288 4.408 4.120 0.000 0.000 0.286 183 V C -0.437 175.534 176.094 -0.205 0.000 1.026 183 V CA -0.719 61.504 62.300 -0.128 0.000 0.868 183 V CB 1.610 33.366 31.823 -0.111 0.000 0.982 183 V HN 0.658 nan 8.190 nan 0.000 0.443 184 Q N 3.952 123.550 119.800 -0.337 0.000 2.307 184 Q HA 0.476 4.816 4.340 0.000 0.000 0.262 184 Q C -0.923 174.618 176.000 -0.765 0.000 0.961 184 Q CA -0.409 55.105 55.803 -0.481 0.000 0.882 184 Q CB 1.921 30.366 28.738 -0.488 0.000 1.264 184 Q HN 0.686 nan 8.270 nan 0.000 0.446 185 H N 2.898 121.716 119.070 -0.420 0.000 2.638 185 H HA 0.283 4.839 4.556 0.000 0.000 0.317 185 H C -0.768 174.391 175.328 -0.282 0.000 1.006 185 H CA -0.347 55.517 56.048 -0.307 0.000 1.222 185 H CB 0.662 30.337 29.762 -0.144 0.000 1.419 185 H HN 0.454 nan 8.280 nan 0.000 0.489 186 Y N 0.710 121.094 120.300 0.140 0.000 2.323 186 Y HA 0.040 4.590 4.550 0.000 0.000 0.331 186 Y C 1.851 177.800 175.900 0.082 0.000 1.092 186 Y CA -0.588 57.566 58.100 0.089 0.000 1.150 186 Y CB 1.254 39.751 38.460 0.062 0.000 1.200 186 Y HN 0.532 nan 8.280 nan 0.000 0.472 187 S N 0.554 116.386 115.700 0.221 0.000 2.383 187 S HA -0.247 4.223 4.470 0.000 0.000 0.229 187 S C 1.986 176.656 174.600 0.117 0.000 1.030 187 S CA 1.682 59.960 58.200 0.130 0.000 1.002 187 S CB -0.614 62.642 63.200 0.094 0.000 0.829 187 S HN 0.956 nan 8.310 nan 0.000 0.467 188 C N 0.259 119.635 119.300 0.127 0.000 2.450 188 C HA 0.244 4.704 4.460 0.000 0.000 0.279 188 C C 1.078 176.135 174.990 0.112 0.000 1.335 188 C CA -1.336 57.734 59.018 0.086 0.000 1.749 188 C CB -1.605 26.159 27.740 0.039 0.000 1.963 188 C HN 0.493 nan 8.230 nan 0.000 0.501 189 C N 1.166 120.575 119.300 0.180 0.000 2.396 189 C HA 0.481 4.941 4.460 0.000 0.000 0.321 189 C C -0.988 174.115 174.990 0.188 0.000 1.233 189 C CA -0.680 58.456 59.018 0.198 0.000 1.440 189 C CB 1.234 29.141 27.740 0.279 0.000 2.110 189 C HN 0.270 nan 8.230 nan 0.000 0.473 190 P HA -0.146 nan 4.420 nan 0.000 0.214 190 P C 0.432 177.793 177.300 0.101 0.000 1.163 190 P CA 1.475 64.667 63.100 0.154 0.000 0.889 190 P CB -0.058 31.752 31.700 0.183 0.000 0.790 191 E N 1.203 121.402 120.200 -0.002 0.000 2.338 191 E HA 0.146 4.496 4.350 0.000 0.000 0.272 191 E C -2.462 173.760 176.600 -0.631 0.000 1.029 191 E CA -2.295 53.798 56.400 -0.512 0.000 0.872 191 E CB -0.207 29.230 29.700 -0.438 0.000 1.015 191 E HN 0.189 nan 8.360 nan 0.000 0.417 192 P HA 0.242 nan 4.420 nan 0.000 0.279 192 P C -1.272 175.452 177.300 -0.960 0.000 1.252 192 P CA -0.442 62.154 63.100 -0.839 0.000 0.811 192 P CB 0.374 31.587 31.700 -0.812 0.000 1.035 193 Y N 0.404 120.490 120.300 -0.357 0.000 2.409 193 Y HA 0.451 5.001 4.550 -0.000 0.000 0.343 193 Y C 0.347 176.169 175.900 -0.130 0.000 0.973 193 Y CA -0.788 57.222 58.100 -0.151 0.000 1.064 193 Y CB 1.788 40.259 38.460 0.018 0.000 1.207 193 Y HN 0.091 nan 8.280 nan 0.000 0.452 194 I N 3.341 123.968 120.570 0.094 0.000 2.465 194 I HA 0.377 4.547 4.170 0.000 0.000 0.291 194 I C -1.085 175.112 176.117 0.133 0.000 1.014 194 I CA -0.841 60.497 61.300 0.065 0.000 1.093 194 I CB 1.566 39.589 38.000 0.037 0.000 1.267 194 I HN 0.664 nan 8.210 nan 0.000 0.431 195 D N 4.442 124.905 120.400 0.105 0.000 2.477 195 D HA 0.573 5.213 4.640 0.000 0.000 0.234 195 D C -0.963 175.380 176.300 0.073 0.000 1.048 195 D CA -0.719 53.337 54.000 0.094 0.000 0.959 195 D CB 2.378 43.248 40.800 0.117 0.000 1.408 195 D HN 0.136 nan 8.370 nan 0.000 0.496 196 V N 1.450 121.416 119.914 0.087 0.000 2.326 196 V HA 0.326 4.446 4.120 0.000 0.000 0.281 196 V C -0.477 175.680 176.094 0.104 0.000 1.015 196 V CA -0.870 61.482 62.300 0.086 0.000 0.823 196 V CB 0.686 32.558 31.823 0.082 0.000 1.009 196 V HN 0.598 nan 8.190 nan 0.000 0.436 197 N N 4.459 123.197 118.700 0.063 0.000 2.402 197 N HA 0.217 4.957 4.740 0.000 0.000 0.252 197 N C -0.711 174.795 175.510 -0.006 0.000 1.118 197 N CA -0.309 52.768 53.050 0.044 0.000 0.945 197 N CB 1.002 39.511 38.487 0.035 0.000 1.147 197 N HN 0.571 nan 8.380 nan 0.000 0.495 198 L N 5.296 126.486 121.223 -0.056 0.000 2.283 198 L HA 0.405 4.745 4.340 0.000 0.000 0.287 198 L C -1.148 175.633 176.870 -0.149 0.000 1.073 198 L CA -0.277 54.438 54.840 -0.208 0.000 0.822 198 L CB 0.571 42.330 42.059 -0.502 0.000 1.186 198 L HN 0.276 nan 8.230 nan 0.000 0.436 199 V N 6.085 125.943 119.914 -0.093 0.000 2.378 199 V HA 0.516 4.636 4.120 0.000 0.000 0.288 199 V C -0.412 175.679 176.094 -0.005 0.000 1.016 199 V CA -0.675 61.610 62.300 -0.026 0.000 0.840 199 V CB 1.693 33.516 31.823 -0.002 0.000 0.994 199 V HN 0.461 nan 8.190 nan 0.000 0.431 200 V N 4.566 124.517 119.914 0.062 0.000 2.487 200 V HA 0.520 4.640 4.120 0.000 0.000 0.298 200 V C -0.188 176.049 176.094 0.238 0.000 1.028 200 V CA -0.896 61.475 62.300 0.119 0.000 0.860 200 V CB 1.852 33.741 31.823 0.111 0.000 0.991 200 V HN 0.880 nan 8.190 nan 0.000 0.427 201 K N 5.329 125.832 120.400 0.171 0.000 2.235 201 K HA 0.768 5.088 4.320 0.000 0.000 0.266 201 K C -1.236 175.478 176.600 0.190 0.000 0.980 201 K CA -0.410 55.941 56.287 0.106 0.000 0.849 201 K CB 1.214 33.727 32.500 0.022 0.000 1.098 201 K HN 0.624 nan 8.250 nan 0.000 0.445 202 F N 1.031 120.983 119.950 0.003 0.000 2.711 202 F HA 0.624 5.151 4.527 -0.000 0.000 0.313 202 F C -1.421 174.420 175.800 0.069 0.000 1.141 202 F CA -1.188 56.827 58.000 0.026 0.000 0.941 202 F CB 1.022 40.034 39.000 0.020 0.000 1.349 202 F HN 0.581 nan 8.300 nan 0.000 0.464 203 R N -0.027 120.656 120.500 0.304 0.000 2.752 203 R HA 0.502 4.842 4.340 0.000 0.000 0.271 203 R C -1.683 174.854 176.300 0.394 0.000 1.026 203 R CA -1.034 55.202 56.100 0.227 0.000 0.901 203 R CB 1.604 31.954 30.300 0.082 0.000 1.243 203 R HN 0.764 nan 8.270 nan 0.000 0.463 204 E N 1.525 121.891 120.200 0.276 0.000 2.415 204 E HA 0.016 4.366 4.350 0.000 0.000 0.263 204 E C -0.068 176.566 176.600 0.056 0.000 0.995 204 E CA -0.039 56.427 56.400 0.110 0.000 0.915 204 E CB 0.961 30.680 29.700 0.031 0.000 0.951 204 E HN 0.306 nan 8.360 nan 0.000 0.449 205 R N 0.000 120.501 120.500 0.002 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.108 56.100 0.013 0.000 0.921 205 R CB 0.000 30.305 30.300 0.009 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535