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 2g3p_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETVEScLAKP HTENSFTNVW KDDKTLDRYA NYEGcLWNAT GVVVcTGDET DATA SEQUENCE QcYGTWVPIG LAIPENXXXX XXXXXXXXXX XXXXXXXXPE YGDTPIPGYT DATA SEQUENCE YINPLDGTYP PGTEQNPANP NPSLEESQPL NTFMFQNNRF RNRQGALTVY DATA SEQUENCE TGTVTQGTDP VKTYYQYTPV SSKAMYDAYW NGKFRDcAFH SGFNEDPFVc DATA SEQUENCE EYQGQSSDLP QPPVNAAAHH HHH 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.606 176.600 0.010 0.000 1.382 2 E CA 0.000 56.408 56.400 0.014 0.000 0.976 2 E CB 0.000 29.712 29.700 0.019 0.000 0.812 3 T N -3.176 111.380 114.554 0.003 0.000 2.905 3 T HA 0.491 4.842 4.350 0.001 0.000 0.283 3 T C 1.230 175.925 174.700 -0.008 0.000 1.031 3 T CA -0.550 61.550 62.100 -0.000 0.000 1.002 3 T CB 1.018 69.885 68.868 -0.001 0.000 1.200 3 T HN 0.109 nan 8.240 nan 0.000 0.560 4 V N 0.724 120.633 119.914 -0.009 0.000 2.343 4 V HA -0.121 4.000 4.120 0.001 0.000 0.247 4 V C 2.829 178.908 176.094 -0.024 0.000 1.051 4 V CA 2.362 64.651 62.300 -0.018 0.000 1.036 4 V CB -0.951 30.865 31.823 -0.011 0.000 0.654 4 V HN 1.058 nan 8.190 nan 0.000 0.451 5 E N 0.777 120.967 120.200 -0.016 0.000 2.077 5 E HA -0.244 4.107 4.350 0.001 0.000 0.193 5 E C 2.333 178.922 176.600 -0.018 0.000 0.989 5 E CA 1.770 58.161 56.400 -0.015 0.000 0.800 5 E CB -0.137 29.559 29.700 -0.008 0.000 0.746 5 E HN 0.744 nan 8.360 nan 0.000 0.452 6 S N -0.259 115.432 115.700 -0.015 0.000 2.383 6 S HA -0.152 4.318 4.470 0.001 0.000 0.227 6 S C 2.295 176.878 174.600 -0.028 0.000 1.026 6 S CA 1.074 59.267 58.200 -0.013 0.000 0.981 6 S CB -0.695 62.502 63.200 -0.004 0.000 0.818 6 S HN 0.414 nan 8.310 nan 0.000 0.472 7 c N 1.523 120.092 118.600 -0.052 0.000 2.453 7 c HA 0.177 4.748 4.570 0.001 0.000 0.277 7 c C 2.670 176.667 174.090 -0.154 0.000 1.262 7 c CA 0.551 56.811 56.329 -0.115 0.000 1.718 7 c CB -1.566 40.865 42.510 -0.131 0.000 2.031 7 c HN 0.600 nan 8.230 nan 0.000 0.480 8 L N 0.920 122.082 121.223 -0.101 0.000 2.265 8 L HA -0.117 4.224 4.340 0.001 0.000 0.215 8 L C 2.653 179.501 176.870 -0.035 0.000 1.117 8 L CA 1.320 56.115 54.840 -0.076 0.000 0.782 8 L CB -0.598 41.435 42.059 -0.042 0.000 0.914 8 L HN 0.349 nan 8.230 nan 0.000 0.441 9 A N -0.502 122.302 122.820 -0.027 0.000 2.123 9 A HA -0.011 4.309 4.320 0.001 0.000 0.214 9 A C 1.066 178.657 177.584 0.013 0.000 1.152 9 A CA 0.197 52.231 52.037 -0.005 0.000 0.728 9 A CB -0.131 18.869 19.000 -0.001 0.000 0.814 9 A HN 0.222 nan 8.150 nan 0.000 0.464 10 K N 1.240 121.647 120.400 0.011 0.000 2.414 10 K HA 0.207 4.528 4.320 0.001 0.000 0.272 10 K C -2.432 174.254 176.600 0.143 0.000 0.993 10 K CA -1.333 55.008 56.287 0.091 0.000 0.964 10 K CB 0.146 32.722 32.500 0.127 0.000 0.925 10 K HN 0.219 nan 8.250 nan 0.000 0.487 11 P HA 0.044 nan 4.420 nan 0.000 0.274 11 P C -0.879 176.654 177.300 0.389 0.000 1.231 11 P CA -0.085 63.109 63.100 0.157 0.000 0.790 11 P CB 0.454 32.229 31.700 0.126 0.000 0.951 12 H N -0.576 118.639 119.070 0.242 0.000 2.790 12 H HA 0.270 4.827 4.556 0.001 0.000 0.358 12 H C 0.452 175.958 175.328 0.296 0.000 1.103 12 H CA -0.085 56.153 56.048 0.316 0.000 1.426 12 H CB 0.479 30.344 29.762 0.171 0.000 1.424 12 H HN 0.315 nan 8.280 nan 0.000 0.599 13 T N 1.822 116.641 114.554 0.441 0.000 2.848 13 T HA 0.090 4.440 4.350 0.001 0.000 0.285 13 T C -0.646 174.143 174.700 0.148 0.000 0.995 13 T CA -0.869 61.369 62.100 0.230 0.000 0.970 13 T CB 1.067 70.026 68.868 0.151 0.000 0.976 13 T HN 0.666 nan 8.240 nan 0.000 0.441 14 E N 4.797 125.038 120.200 0.069 0.000 1.963 14 E HA 0.350 4.701 4.350 0.001 0.000 0.274 14 E C -0.407 176.151 176.600 -0.070 0.000 1.061 14 E CA -0.399 55.961 56.400 -0.067 0.000 0.847 14 E CB 0.114 29.785 29.700 -0.049 0.000 1.083 14 E HN 0.540 nan 8.360 nan 0.000 0.402 15 N N 1.392 120.035 118.700 -0.095 0.000 3.261 15 N HA 0.143 4.884 4.740 0.001 0.000 0.248 15 N C -1.596 174.035 175.510 0.201 0.000 1.498 15 N CA -0.585 52.511 53.050 0.076 0.000 0.884 15 N CB 1.777 40.282 38.487 0.030 0.000 1.428 15 N HN 0.179 nan 8.380 nan 0.000 0.517 16 S N 0.723 116.585 115.700 0.270 0.000 2.523 16 S HA 0.578 5.049 4.470 0.001 0.000 0.275 16 S C -0.803 173.834 174.600 0.062 0.000 1.281 16 S CA -0.189 58.153 58.200 0.237 0.000 1.050 16 S CB -0.090 63.192 63.200 0.137 0.000 0.937 16 S HN 0.263 nan 8.310 nan 0.000 0.492 17 F N 1.052 120.809 119.950 -0.322 0.000 2.532 17 F HA 0.546 5.074 4.527 0.002 0.000 0.321 17 F C 0.813 176.427 175.800 -0.311 0.000 1.089 17 F CA -0.862 56.789 58.000 -0.580 0.000 0.926 17 F CB 1.918 40.214 39.000 -1.174 0.000 1.168 17 F HN 0.417 nan 8.300 nan 0.000 0.459 18 T N 0.742 115.207 114.554 -0.148 0.000 2.922 18 T HA 0.342 4.692 4.350 0.001 0.000 0.281 18 T C -0.014 174.702 174.700 0.025 0.000 1.005 18 T CA -0.497 61.572 62.100 -0.052 0.000 0.982 18 T CB 0.450 69.240 68.868 -0.131 0.000 1.158 18 T HN 0.722 nan 8.240 nan 0.000 0.566 19 N N 0.000 118.731 118.700 0.051 0.000 2.740 19 N HA -0.129 4.612 4.740 0.001 0.000 0.248 19 N C -0.602 175.072 175.510 0.272 0.000 1.062 19 N CA -0.227 52.881 53.050 0.096 0.000 0.704 19 N CB -1.020 37.429 38.487 -0.064 0.000 0.968 19 N HN 0.256 nan 8.380 nan 0.000 0.547 20 V N 0.743 120.789 119.914 0.219 0.000 2.686 20 V HA 0.392 4.513 4.120 0.001 0.000 0.295 20 V C 0.467 176.771 176.094 0.348 0.000 1.055 20 V CA 0.058 62.496 62.300 0.230 0.000 1.050 20 V CB 0.183 32.116 31.823 0.182 0.000 0.984 20 V HN 0.379 nan 8.190 nan 0.000 0.482 21 W N 3.676 125.097 121.300 0.202 0.000 2.882 21 W HA 0.815 5.476 4.660 0.002 0.000 0.345 21 W C -0.773 175.880 176.519 0.223 0.000 1.125 21 W CA -1.376 56.074 57.345 0.174 0.000 1.167 21 W CB 1.321 30.867 29.460 0.143 0.000 1.431 21 W HN 0.457 nan 8.180 nan 0.000 0.543 22 K N 1.967 122.579 120.400 0.353 0.000 2.378 22 K HA 0.148 4.469 4.320 0.001 0.000 0.252 22 K C -0.882 175.887 176.600 0.281 0.000 0.931 22 K CA -0.583 55.836 56.287 0.219 0.000 0.794 22 K CB 1.767 34.341 32.500 0.123 0.000 1.181 22 K HN 0.657 nan 8.250 nan 0.000 0.425 23 D N 3.162 123.737 120.400 0.292 0.000 2.417 23 D HA -0.029 4.611 4.640 0.001 0.000 0.250 23 D C -0.142 176.214 176.300 0.093 0.000 1.166 23 D CA 0.075 54.217 54.000 0.236 0.000 0.881 23 D CB 1.083 42.051 40.800 0.279 0.000 1.164 23 D HN 0.555 nan 8.370 nan 0.000 0.467 24 D N 3.323 123.748 120.400 0.043 0.000 2.310 24 D HA -0.115 4.526 4.640 0.001 0.000 0.212 24 D C 1.437 177.654 176.300 -0.139 0.000 0.965 24 D CA 0.700 54.663 54.000 -0.061 0.000 0.879 24 D CB 0.360 41.117 40.800 -0.072 0.000 0.921 24 D HN 0.511 nan 8.370 nan 0.000 0.510 25 K N 0.222 120.571 120.400 -0.085 0.000 2.141 25 K HA -0.036 4.285 4.320 0.001 0.000 0.202 25 K C 1.785 178.339 176.600 -0.077 0.000 1.045 25 K CA 1.128 57.351 56.287 -0.106 0.000 0.971 25 K CB 0.251 32.710 32.500 -0.069 0.000 0.795 25 K HN 0.131 nan 8.250 nan 0.000 0.459 26 T N -1.145 113.395 114.554 -0.023 0.000 3.057 26 T HA 0.162 4.513 4.350 0.001 0.000 0.254 26 T C 1.057 175.742 174.700 -0.025 0.000 1.094 26 T CA 0.246 62.337 62.100 -0.014 0.000 1.088 26 T CB -0.135 68.746 68.868 0.021 0.000 0.934 26 T HN 0.353 nan 8.240 nan 0.000 0.497 27 L N 0.470 121.681 121.223 -0.020 0.000 4.291 27 L HA -0.128 4.213 4.340 0.001 0.000 0.413 27 L C -1.075 175.769 176.870 -0.043 0.000 1.162 27 L CA 0.215 55.040 54.840 -0.026 0.000 0.961 27 L CB -2.063 39.970 42.059 -0.044 0.000 2.095 27 L HN 0.355 nan 8.230 nan 0.000 0.838 28 D N 1.022 121.392 120.400 -0.051 0.000 2.304 28 D HA 0.447 5.088 4.640 0.001 0.000 0.247 28 D C 0.673 176.778 176.300 -0.325 0.000 1.089 28 D CA -0.063 53.803 54.000 -0.223 0.000 0.910 28 D CB 0.780 41.431 40.800 -0.248 0.000 1.199 28 D HN 0.169 nan 8.370 nan 0.000 0.426 29 R N 1.454 121.652 120.500 -0.504 0.000 2.460 29 R HA 0.523 4.864 4.340 0.001 0.000 0.303 29 R C -0.773 175.149 176.300 -0.629 0.000 0.968 29 R CA -0.665 55.185 56.100 -0.416 0.000 0.889 29 R CB 1.111 31.238 30.300 -0.288 0.000 1.123 29 R HN 0.410 nan 8.270 nan 0.000 0.455 30 Y N 0.033 120.105 120.300 -0.380 0.000 2.605 30 Y HA 0.756 5.307 4.550 0.001 0.000 0.343 30 Y C -0.158 175.305 175.900 -0.729 0.000 1.036 30 Y CA -0.890 56.869 58.100 -0.569 0.000 1.065 30 Y CB 2.559 40.269 38.460 -1.251 0.000 1.288 30 Y HN 0.708 nan 8.280 nan 0.000 0.481 31 A N 1.347 123.975 122.820 -0.320 0.000 2.608 31 A HA 0.583 4.904 4.320 0.001 0.000 0.292 31 A C -1.911 175.827 177.584 0.258 0.000 1.066 31 A CA -1.050 50.911 52.037 -0.127 0.000 0.676 31 A CB 1.354 20.231 19.000 -0.205 0.000 1.277 31 A HN 0.653 nan 8.150 nan 0.000 0.413 32 N N 0.406 119.365 118.700 0.431 0.000 2.443 32 N HA 0.647 5.388 4.740 0.001 0.000 0.295 32 N C -1.654 174.011 175.510 0.258 0.000 1.076 32 N CA 0.182 53.496 53.050 0.441 0.000 0.919 32 N CB 1.728 40.453 38.487 0.397 0.000 1.176 32 N HN 0.674 nan 8.380 nan 0.000 0.487 33 Y N 0.280 120.688 120.300 0.179 0.000 2.376 33 Y HA 0.124 4.675 4.550 0.001 0.000 0.321 33 Y C -0.457 175.598 175.900 0.258 0.000 1.189 33 Y CA -0.723 57.272 58.100 -0.175 0.000 1.069 33 Y CB 0.594 38.558 38.460 -0.828 0.000 1.292 33 Y HN 0.765 nan 8.280 nan 0.000 0.430 34 E N 4.014 124.202 120.200 -0.019 0.000 2.637 34 E HA -0.231 4.119 4.350 0.001 0.000 0.265 34 E C 0.969 177.628 176.600 0.099 0.000 1.073 34 E CA 1.145 57.523 56.400 -0.037 0.000 0.778 34 E CB -1.356 28.132 29.700 -0.353 0.000 1.362 34 E HN 1.583 nan 8.360 nan 0.000 0.413 35 G N -1.648 107.245 108.800 0.155 0.000 2.159 35 G HA2 -0.382 3.579 3.960 0.001 0.000 0.256 35 G HA3 -0.382 3.579 3.960 0.001 0.000 0.256 35 G C 0.274 175.255 174.900 0.136 0.000 0.977 35 G CA 0.304 45.481 45.100 0.129 0.000 0.652 35 G HN 0.422 nan 8.290 nan 0.000 0.531 36 c N -0.436 118.288 118.600 0.206 0.000 2.667 36 c HA 0.825 5.396 4.570 0.001 0.000 0.323 36 c C 0.275 174.500 174.090 0.225 0.000 1.214 36 c CA -1.101 55.293 56.329 0.109 0.000 1.721 36 c CB 1.475 43.914 42.510 -0.119 0.000 2.275 36 c HN 0.627 nan 8.230 nan 0.000 0.491 37 L N 1.785 123.063 121.223 0.092 0.000 2.289 37 L HA 0.655 4.996 4.340 0.001 0.000 0.285 37 L C -1.380 175.555 176.870 0.108 0.000 1.049 37 L CA 0.141 55.120 54.840 0.231 0.000 0.804 37 L CB 0.213 42.395 42.059 0.206 0.000 1.195 37 L HN 0.732 nan 8.230 nan 0.000 0.428 38 W N 4.226 125.647 121.300 0.201 0.000 2.761 38 W HA 0.503 5.164 4.660 0.001 0.000 0.340 38 W C -0.187 176.465 176.519 0.223 0.000 1.072 38 W CA -0.516 56.949 57.345 0.200 0.000 1.215 38 W CB 1.146 30.716 29.460 0.183 0.000 1.420 38 W HN 0.542 nan 8.180 nan 0.000 0.519 39 N N 1.265 120.155 118.700 0.316 0.000 2.354 39 N HA 0.625 5.366 4.740 0.001 0.000 0.287 39 N C -1.057 174.266 175.510 -0.311 0.000 1.016 39 N CA -0.390 52.603 53.050 -0.095 0.000 0.871 39 N CB 1.556 39.919 38.487 -0.207 0.000 1.299 39 N HN 0.572 nan 8.380 nan 0.000 0.482 40 A N 2.184 124.509 122.820 -0.825 0.000 2.401 40 A HA 0.315 4.635 4.320 0.001 0.000 0.259 40 A C 0.305 177.470 177.584 -0.698 0.000 1.103 40 A CA -0.198 51.075 52.037 -1.273 0.000 0.789 40 A CB 0.061 17.990 19.000 -1.786 0.000 1.035 40 A HN 0.656 nan 8.150 nan 0.000 0.491 41 T N 1.133 115.339 114.554 -0.580 0.000 2.772 41 T HA 0.591 4.942 4.350 0.001 0.000 0.288 41 T C 0.826 175.346 174.700 -0.300 0.000 0.994 41 T CA 0.299 62.184 62.100 -0.360 0.000 0.951 41 T CB 0.653 69.357 68.868 -0.273 0.000 0.933 41 T HN 2.421 nan 8.240 nan 0.000 0.447 42 G N 3.239 111.903 108.800 -0.226 0.000 2.578 42 G HA2 -0.251 3.710 3.960 0.001 0.000 0.313 42 G HA3 -0.251 3.710 3.960 0.001 0.000 0.313 42 G C 0.554 175.362 174.900 -0.154 0.000 1.324 42 G CA 0.786 45.796 45.100 -0.149 0.000 0.955 42 G HN 2.501 nan 8.290 nan 0.000 0.541 43 V N -2.851 117.011 119.914 -0.086 0.000 3.417 43 V HA 0.199 4.320 4.120 0.001 0.000 0.269 43 V C 0.561 176.603 176.094 -0.086 0.000 1.071 43 V CA 0.894 63.165 62.300 -0.049 0.000 1.170 43 V CB -1.094 30.718 31.823 -0.018 0.000 0.707 43 V HN 1.669 nan 8.190 nan 0.000 0.388 44 V N 5.318 125.203 119.914 -0.048 0.000 2.680 44 V HA 0.643 4.764 4.120 0.001 0.000 0.309 44 V C 0.008 176.129 176.094 0.044 0.000 1.052 44 V CA -0.512 61.744 62.300 -0.072 0.000 0.908 44 V CB 2.320 34.043 31.823 -0.167 0.000 1.001 44 V HN 0.776 nan 8.190 nan 0.000 0.431 45 V N 4.817 124.767 119.914 0.060 0.000 2.378 45 V HA 0.491 4.612 4.120 0.001 0.000 0.288 45 V C -0.270 175.799 176.094 -0.042 0.000 1.016 45 V CA -0.329 62.018 62.300 0.079 0.000 0.840 45 V CB 1.287 33.186 31.823 0.127 0.000 0.994 45 V HN 1.004 nan 8.190 nan 0.000 0.431 46 c N 2.704 121.163 118.600 -0.235 0.000 2.719 46 c HA 0.771 5.342 4.570 0.001 0.000 0.327 46 c C 0.988 174.937 174.090 -0.235 0.000 1.238 46 c CA -0.734 55.360 56.329 -0.392 0.000 1.727 46 c CB 1.972 43.946 42.510 -0.893 0.000 2.256 46 c HN 0.913 nan 8.230 nan 0.000 0.489 47 T N -0.401 114.068 114.554 -0.142 0.000 2.698 47 T HA 0.377 4.727 4.350 0.001 0.000 0.295 47 T C 1.389 176.142 174.700 0.088 0.000 1.007 47 T CA 0.311 62.387 62.100 -0.041 0.000 0.980 47 T CB 0.259 69.123 68.868 -0.006 0.000 1.036 47 T HN 0.956 nan 8.240 nan 0.000 0.526 48 G N 1.139 110.040 108.800 0.168 0.000 2.514 48 G HA2 -0.131 3.830 3.960 0.001 0.000 0.217 48 G HA3 -0.131 3.830 3.960 0.001 0.000 0.217 48 G C 0.488 175.526 174.900 0.231 0.000 1.198 48 G CA 1.004 46.299 45.100 0.326 0.000 0.780 48 G HN 1.025 nan 8.290 nan 0.000 0.565 49 D N -0.161 120.322 120.400 0.137 0.000 2.372 49 D HA 0.126 4.767 4.640 0.001 0.000 0.243 49 D C 0.215 176.573 176.300 0.097 0.000 1.297 49 D CA -0.431 53.635 54.000 0.111 0.000 0.958 49 D CB 0.506 41.353 40.800 0.078 0.000 1.114 49 D HN 0.286 nan 8.370 nan 0.000 0.496 50 E N -1.424 118.830 120.200 0.089 0.000 2.598 50 E HA 0.086 4.437 4.350 0.001 0.000 0.233 50 E C 0.528 177.165 176.600 0.061 0.000 1.173 50 E CA -0.182 56.246 56.400 0.047 0.000 1.473 50 E CB -0.113 29.642 29.700 0.091 0.000 1.398 50 E HN 0.581 nan 8.360 nan 0.000 0.431 51 T N -2.293 112.298 114.554 0.061 0.000 2.894 51 T HA 0.002 4.353 4.350 0.001 0.000 0.258 51 T C 0.870 175.621 174.700 0.085 0.000 1.043 51 T CA 0.449 62.599 62.100 0.084 0.000 1.141 51 T CB 0.203 69.120 68.868 0.083 0.000 0.873 51 T HN 0.058 nan 8.240 nan 0.000 0.449 52 Q N -0.461 119.374 119.800 0.059 0.000 2.377 52 Q HA 0.654 4.995 4.340 0.001 0.000 0.271 52 Q C -1.641 174.386 176.000 0.045 0.000 1.077 52 Q CA -0.955 54.887 55.803 0.065 0.000 0.820 52 Q CB 2.453 31.230 28.738 0.066 0.000 1.347 52 Q HN 0.303 nan 8.270 nan 0.000 0.444 53 c N 1.524 120.207 118.600 0.138 0.000 2.686 53 c HA 0.427 4.998 4.570 0.001 0.000 0.318 53 c C -1.275 172.997 174.090 0.303 0.000 1.160 53 c CA -0.909 55.506 56.329 0.144 0.000 1.396 53 c CB 0.848 43.421 42.510 0.105 0.000 1.924 53 c HN 0.898 nan 8.230 nan 0.000 0.471 54 Y N 2.268 122.618 120.300 0.083 0.000 2.342 54 Y HA 0.800 5.351 4.550 0.001 0.000 0.334 54 Y C 0.311 176.214 175.900 0.006 0.000 1.067 54 Y CA 1.095 59.262 58.100 0.111 0.000 1.128 54 Y CB 1.187 39.670 38.460 0.040 0.000 1.200 54 Y HN 1.026 nan 8.280 nan 0.000 0.464 55 G N 2.153 110.525 108.800 -0.714 0.000 2.323 55 G HA2 0.158 4.119 3.960 0.001 0.000 0.291 55 G HA3 0.158 4.119 3.960 0.001 0.000 0.291 55 G C -1.563 172.977 174.900 -0.601 0.000 1.278 55 G CA -0.882 43.803 45.100 -0.692 0.000 0.860 55 G HN 0.491 nan 8.290 nan 0.000 0.504 56 T N 1.420 115.677 114.554 -0.495 0.000 2.739 56 T HA 0.437 4.788 4.350 0.001 0.000 0.298 56 T C -0.912 173.546 174.700 -0.404 0.000 0.929 56 T CA 0.367 62.285 62.100 -0.302 0.000 1.014 56 T CB -0.043 68.713 68.868 -0.187 0.000 0.914 56 T HN 0.344 nan 8.240 nan 0.000 0.509 57 W N 2.524 123.667 121.300 -0.262 0.000 2.469 57 W HA 0.599 5.260 4.660 0.002 0.000 0.320 57 W C -0.516 176.066 176.519 0.104 0.000 1.086 57 W CA -0.746 56.459 57.345 -0.234 0.000 1.211 57 W CB 1.009 30.074 29.460 -0.659 0.000 1.298 57 W HN 0.239 nan 8.180 nan 0.000 0.525 58 V N 5.333 125.401 119.914 0.256 0.000 2.495 58 V HA 0.433 4.554 4.120 0.001 0.000 0.298 58 V C -1.969 174.137 176.094 0.020 0.000 1.031 58 V CA -2.447 59.869 62.300 0.026 0.000 0.871 58 V CB 2.071 33.653 31.823 -0.401 0.000 0.988 58 V HN 0.273 nan 8.190 nan 0.000 0.432 59 P HA 0.283 nan 4.420 nan 0.000 0.276 59 P C 0.272 177.363 177.300 -0.348 0.000 1.243 59 P CA 0.122 62.720 63.100 -0.836 0.000 0.768 59 P CB 0.893 31.914 31.700 -1.132 0.000 0.856 60 I N 0.086 120.513 120.570 -0.239 0.000 4.327 60 I HA 0.563 4.734 4.170 0.001 0.000 0.331 60 I C 0.574 176.653 176.117 -0.064 0.000 1.348 60 I CA -0.281 60.964 61.300 -0.092 0.000 1.152 60 I CB 0.680 38.683 38.000 0.006 0.000 1.151 60 I HN 0.432 nan 8.210 nan 0.000 0.410 61 G N 1.318 110.062 108.800 -0.094 0.000 2.336 61 G HA2 0.324 4.284 3.960 0.001 0.000 0.286 61 G HA3 0.324 4.284 3.960 0.001 0.000 0.286 61 G C -1.570 173.308 174.900 -0.036 0.000 1.269 61 G CA -0.970 44.102 45.100 -0.047 0.000 0.873 61 G HN 0.067 nan 8.290 nan 0.000 0.494 62 L N 1.139 122.365 121.223 0.005 0.000 2.417 62 L HA 0.553 4.894 4.340 0.001 0.000 0.268 62 L C 1.427 178.347 176.870 0.084 0.000 1.158 62 L CA -0.278 54.583 54.840 0.034 0.000 0.819 62 L CB 1.090 43.169 42.059 0.033 0.000 1.112 62 L HN 0.879 nan 8.230 nan 0.000 0.458 63 A N 4.024 126.917 122.820 0.121 0.000 2.520 63 A HA 0.387 4.708 4.320 0.001 0.000 0.235 63 A C -0.227 177.448 177.584 0.152 0.000 1.065 63 A CA -0.066 52.083 52.037 0.188 0.000 0.764 63 A CB -0.177 18.942 19.000 0.199 0.000 1.002 63 A HN 0.658 nan 8.150 nan 0.000 0.502 64 I N -0.317 120.363 120.570 0.183 0.000 2.603 64 I HA 0.615 4.786 4.170 0.001 0.000 0.300 64 I C -2.498 173.626 176.117 0.012 0.000 1.017 64 I CA -2.809 58.540 61.300 0.082 0.000 1.098 64 I CB 1.956 39.995 38.000 0.065 0.000 1.279 64 I HN 0.350 nan 8.210 nan 0.000 0.437 65 P HA 0.337 nan 4.420 nan 0.000 0.266 65 P C 0.132 177.320 177.300 -0.187 0.000 1.195 65 P CA 0.771 63.829 63.100 -0.071 0.000 0.768 65 P CB 1.250 32.899 31.700 -0.085 0.000 0.838 66 E N -1.000 119.097 120.200 -0.173 0.000 1.688 66 E HA 0.136 4.487 4.350 0.001 0.000 0.247 66 E C 0.366 176.860 176.600 -0.177 0.000 1.060 66 E CA 0.849 57.076 56.400 -0.288 0.000 1.628 66 E CB -1.321 nan 29.700 nan 0.000 3.984 66 E HN 0.932 nan 8.360 nan 0.000 0.903 91 E N -1.272 118.682 120.200 -0.410 0.000 3.689 91 E HA 0.225 4.576 4.350 0.001 0.000 0.352 91 E C -1.729 174.490 176.600 -0.636 0.000 2.359 91 E CA 0.344 56.536 56.400 -0.347 0.000 2.163 91 E CB -0.841 28.776 29.700 -0.138 0.000 0.860 91 E HN 1.387 nan 8.360 nan 0.000 0.711 92 Y N -1.279 119.017 120.300 -0.007 0.000 2.189 92 Y HA 0.520 5.071 4.550 0.001 0.000 0.318 92 Y C 0.060 175.954 175.900 -0.011 0.000 1.382 92 Y CA -0.252 57.840 58.100 -0.012 0.000 1.442 92 Y CB 0.903 39.355 38.460 -0.013 0.000 1.276 92 Y HN 0.784 nan 8.280 nan 0.000 0.413 93 G N 0.544 109.432 108.800 0.146 0.000 2.857 93 G HA2 0.500 4.460 3.960 0.001 0.000 0.217 93 G HA3 0.500 4.460 3.960 0.001 0.000 0.217 93 G C -0.505 174.426 174.900 0.051 0.000 1.357 93 G CA -0.471 44.673 45.100 0.074 0.000 1.033 93 G HN 0.455 nan 8.290 nan 0.000 0.571 94 D N -0.479 119.937 120.400 0.026 0.000 2.469 94 D HA 0.215 4.855 4.640 0.001 0.000 0.215 94 D C 0.272 176.571 176.300 -0.000 0.000 1.154 94 D CA 0.150 54.155 54.000 0.009 0.000 0.832 94 D CB 0.794 41.598 40.800 0.007 0.000 1.008 94 D HN 0.258 nan 8.370 nan 0.000 0.506 95 T N 1.041 115.597 114.554 0.002 0.000 2.837 95 T HA 0.476 4.827 4.350 0.001 0.000 0.285 95 T C -2.568 172.123 174.700 -0.016 0.000 0.984 95 T CA -1.846 60.249 62.100 -0.008 0.000 1.049 95 T CB 1.715 70.580 68.868 -0.006 0.000 0.947 95 T HN -0.198 nan 8.240 nan 0.000 0.472 96 P HA 0.192 nan 4.420 nan 0.000 0.264 96 P C -0.382 176.891 177.300 -0.044 0.000 1.183 96 P CA -0.228 62.841 63.100 -0.050 0.000 0.763 96 P CB 0.123 31.783 31.700 -0.068 0.000 0.807 97 I N 0.572 121.114 120.570 -0.047 0.000 2.693 97 I HA 0.657 4.828 4.170 0.001 0.000 0.303 97 I C -2.669 173.401 176.117 -0.078 0.000 1.025 97 I CA -3.606 57.667 61.300 -0.045 0.000 1.086 97 I CB 2.033 40.023 38.000 -0.018 0.000 1.268 97 I HN 0.045 nan 8.210 nan 0.000 0.440 98 P HA 0.333 nan 4.420 nan 0.000 0.268 98 P C -0.202 176.966 177.300 -0.221 0.000 1.205 98 P CA 0.203 63.209 63.100 -0.157 0.000 0.771 98 P CB 0.916 32.525 31.700 -0.151 0.000 0.858 99 G N 0.822 109.430 108.800 -0.321 0.000 2.682 99 G HA2 0.639 4.600 3.960 0.001 0.000 0.303 99 G HA3 0.639 4.600 3.960 0.001 0.000 0.303 99 G C -2.170 172.423 174.900 -0.512 0.000 1.341 99 G CA -0.498 44.389 45.100 -0.355 0.000 0.784 99 G HN 0.316 nan 8.290 nan 0.000 0.497 100 Y N -0.984 119.384 120.300 0.113 0.000 2.545 100 Y HA 0.541 5.092 4.550 0.001 0.000 0.348 100 Y C 0.427 176.464 175.900 0.228 0.000 1.002 100 Y CA -0.810 57.382 58.100 0.153 0.000 1.039 100 Y CB 2.239 40.788 38.460 0.149 0.000 1.271 100 Y HN 0.380 nan 8.280 nan 0.000 0.467 101 T N 2.796 117.547 114.554 0.329 0.000 2.751 101 T HA 0.127 4.478 4.350 0.001 0.000 0.290 101 T C -0.785 174.102 174.700 0.311 0.000 0.919 101 T CA 0.075 62.333 62.100 0.262 0.000 1.136 101 T CB -0.741 68.237 68.868 0.183 0.000 0.875 101 T HN 0.221 nan 8.240 nan 0.000 0.532 102 Y N 3.001 123.331 120.300 0.051 0.000 2.319 102 Y HA 0.381 4.932 4.550 0.001 0.000 0.328 102 Y C 0.712 176.635 175.900 0.039 0.000 1.133 102 Y CA -1.238 56.869 58.100 0.013 0.000 1.265 102 Y CB 0.408 38.856 38.460 -0.018 0.000 1.218 102 Y HN 0.500 nan 8.280 nan 0.000 0.508 103 I N 3.974 124.606 120.570 0.103 0.000 2.385 103 I HA 0.153 4.324 4.170 0.001 0.000 0.294 103 I C 0.141 176.335 176.117 0.128 0.000 0.988 103 I CA -0.556 60.830 61.300 0.143 0.000 1.265 103 I CB 0.882 39.026 38.000 0.239 0.000 1.388 103 I HN 0.555 nan 8.210 nan 0.000 0.480 104 N N 7.649 126.410 118.700 0.102 0.000 2.457 104 N HA 0.243 4.984 4.740 0.001 0.000 0.250 104 N C -2.070 173.506 175.510 0.111 0.000 0.982 104 N CA -1.603 51.494 53.050 0.079 0.000 0.941 104 N CB 1.959 40.459 38.487 0.022 0.000 1.120 104 N HN 0.254 nan 8.380 nan 0.000 0.505 105 P HA -0.040 nan 4.420 nan 0.000 0.219 105 P C 0.412 177.794 177.300 0.137 0.000 1.146 105 P CA 1.133 64.351 63.100 0.195 0.000 0.808 105 P CB 0.332 32.185 31.700 0.255 0.000 0.779 106 L N -0.348 120.923 121.223 0.080 0.000 3.094 106 L HA 0.187 4.528 4.340 0.001 0.000 0.254 106 L C 0.794 177.691 176.870 0.046 0.000 1.298 106 L CA -0.141 54.733 54.840 0.057 0.000 1.050 106 L CB -0.089 41.981 42.059 0.018 0.000 1.420 106 L HN -0.030 nan 8.230 nan 0.000 0.548 107 D N -0.449 119.988 120.400 0.060 0.000 2.349 107 D HA -0.003 4.638 4.640 0.001 0.000 0.224 107 D C 1.474 177.802 176.300 0.048 0.000 1.029 107 D CA 0.654 54.678 54.000 0.040 0.000 0.879 107 D CB 0.299 41.122 40.800 0.039 0.000 0.906 107 D HN 0.251 nan 8.370 nan 0.000 0.528 108 G N 0.210 109.050 108.800 0.068 0.000 2.148 108 G HA2 -0.349 3.611 3.960 0.001 0.000 0.254 108 G HA3 -0.349 3.611 3.960 0.001 0.000 0.254 108 G C 1.067 176.018 174.900 0.086 0.000 0.981 108 G CA 1.015 46.155 45.100 0.066 0.000 0.670 108 G HN 0.604 nan 8.290 nan 0.000 0.528 109 T N -3.959 110.666 114.554 0.117 0.000 3.085 109 T HA 0.257 4.608 4.350 0.001 0.000 0.263 109 T C 0.785 175.621 174.700 0.226 0.000 1.127 109 T CA 1.430 63.612 62.100 0.137 0.000 1.103 109 T CB 0.256 69.196 68.868 0.119 0.000 0.921 109 T HN 1.036 nan 8.240 nan 0.000 0.510 110 Y N 2.217 122.552 120.300 0.058 0.000 2.529 110 Y HA 0.381 4.932 4.550 0.001 0.000 0.319 110 Y C -3.022 172.897 175.900 0.033 0.000 1.063 110 Y CA -3.514 54.611 58.100 0.042 0.000 1.178 110 Y CB 1.181 39.664 38.460 0.039 0.000 1.123 110 Y HN 0.010 nan 8.280 nan 0.000 0.625 111 P HA 0.171 nan 4.420 nan 0.000 0.271 111 P C -2.690 174.501 177.300 -0.182 0.000 1.220 111 P CA -1.003 62.053 63.100 -0.073 0.000 0.768 111 P CB 0.719 32.400 31.700 -0.032 0.000 0.848 112 P HA 0.062 nan 4.420 nan 0.000 0.274 112 P C 0.694 177.940 177.300 -0.090 0.000 1.256 112 P CA 0.420 63.444 63.100 -0.126 0.000 0.795 112 P CB 0.238 31.917 31.700 -0.035 0.000 1.038 113 G N -0.716 108.038 108.800 -0.078 0.000 2.160 113 G HA2 -0.169 3.792 3.960 0.001 0.000 0.251 113 G HA3 -0.169 3.792 3.960 0.001 0.000 0.251 113 G C 0.223 175.088 174.900 -0.058 0.000 1.008 113 G CA 0.557 45.626 45.100 -0.051 0.000 0.724 113 G HN 0.942 nan 8.290 nan 0.000 0.514 114 T N -3.789 110.712 114.554 -0.088 0.000 2.883 114 T HA 0.693 5.043 4.350 0.001 0.000 0.284 114 T C 1.190 175.846 174.700 -0.073 0.000 1.041 114 T CA 0.208 62.262 62.100 -0.077 0.000 1.007 114 T CB 1.538 70.350 68.868 -0.093 0.000 1.220 114 T HN 0.234 nan 8.240 nan 0.000 0.552 115 E N 0.457 120.627 120.200 -0.049 0.000 2.072 115 E HA -0.209 4.142 4.350 0.001 0.000 0.191 115 E C 2.099 178.676 176.600 -0.039 0.000 0.985 115 E CA 1.210 57.590 56.400 -0.034 0.000 0.801 115 E CB -0.476 29.214 29.700 -0.017 0.000 0.750 115 E HN 0.827 nan 8.360 nan 0.000 0.452 116 Q N 1.003 120.777 119.800 -0.044 0.000 2.050 116 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 116 Q C 0.731 176.661 176.000 -0.117 0.000 0.980 116 Q CA 1.312 57.110 55.803 -0.009 0.000 0.840 116 Q CB -0.307 28.462 28.738 0.051 0.000 0.898 116 Q HN 0.053 nan 8.270 nan 0.000 0.424 117 N N 1.080 119.559 118.700 -0.368 0.000 2.696 117 N HA 0.187 4.927 4.740 0.001 0.000 0.246 117 N C -2.345 173.010 175.510 -0.258 0.000 1.057 117 N CA -2.515 50.192 53.050 -0.571 0.000 0.867 117 N CB 1.514 39.251 38.487 -1.249 0.000 1.141 117 N HN -0.076 nan 8.380 nan 0.000 0.517 118 P HA 0.084 nan 4.420 nan 0.000 0.245 118 P C 0.120 177.402 177.300 -0.030 0.000 1.212 118 P CA 0.077 63.142 63.100 -0.057 0.000 0.774 118 P CB -0.002 31.686 31.700 -0.019 0.000 0.999 119 A N 1.197 124.000 122.820 -0.029 0.000 2.507 119 A HA 0.040 4.360 4.320 0.001 0.000 0.235 119 A C 0.597 178.187 177.584 0.009 0.000 1.070 119 A CA -0.078 51.972 52.037 0.021 0.000 0.768 119 A CB -0.642 18.398 19.000 0.067 0.000 1.011 119 A HN 0.138 nan 8.150 nan 0.000 0.502 120 N N 1.510 120.226 118.700 0.027 0.000 2.447 120 N HA 0.121 4.862 4.740 0.001 0.000 0.263 120 N C -1.371 174.151 175.510 0.021 0.000 1.226 120 N CA -1.397 51.665 53.050 0.020 0.000 0.906 120 N CB 0.757 39.260 38.487 0.027 0.000 1.060 120 N HN 0.307 nan 8.380 nan 0.000 0.468 121 P HA -0.015 nan 4.420 nan 0.000 0.236 121 P C -0.706 176.602 177.300 0.013 0.000 1.177 121 P CA 0.425 63.529 63.100 0.007 0.000 0.773 121 P CB 0.213 31.910 31.700 -0.006 0.000 0.878 122 N N 1.755 120.464 118.700 0.014 0.000 2.514 122 N HA 0.228 4.969 4.740 0.001 0.000 0.277 122 N C -2.385 173.139 175.510 0.023 0.000 1.126 122 N CA -1.353 51.704 53.050 0.012 0.000 0.978 122 N CB 0.185 38.675 38.487 0.005 0.000 1.106 122 N HN 0.093 nan 8.380 nan 0.000 0.461 123 P HA 0.148 nan 4.420 nan 0.000 0.272 123 P C -0.436 176.888 177.300 0.039 0.000 1.230 123 P CA 0.006 63.127 63.100 0.036 0.000 0.788 123 P CB 0.717 32.426 31.700 0.015 0.000 0.949 124 S N 0.404 116.152 115.700 0.080 0.000 2.648 124 S HA 0.648 5.119 4.470 0.001 0.000 0.305 124 S C -0.586 174.079 174.600 0.109 0.000 1.094 124 S CA -0.645 57.599 58.200 0.072 0.000 0.983 124 S CB 0.648 63.898 63.200 0.083 0.000 1.101 124 S HN 0.207 nan 8.310 nan 0.000 0.514 125 L N 1.838 123.091 121.223 0.051 0.000 2.346 125 L HA 0.626 4.967 4.340 0.001 0.000 0.276 125 L C -0.489 176.498 176.870 0.195 0.000 1.006 125 L CA -0.709 54.178 54.840 0.077 0.000 0.817 125 L CB 1.453 43.348 42.059 -0.273 0.000 1.272 125 L HN 0.421 nan 8.230 nan 0.000 0.421 126 E N 1.778 122.200 120.200 0.369 0.000 2.210 126 E HA 0.216 4.567 4.350 0.001 0.000 0.266 126 E C -0.118 176.769 176.600 0.478 0.000 0.883 126 E CA -0.379 56.233 56.400 0.354 0.000 0.761 126 E CB 2.251 32.113 29.700 0.269 0.000 1.156 126 E HN 0.558 nan 8.360 nan 0.000 0.412 127 E N 0.823 121.234 120.200 0.352 0.000 2.204 127 E HA -0.066 4.285 4.350 0.001 0.000 0.194 127 E C 0.348 177.098 176.600 0.249 0.000 0.989 127 E CA 0.715 57.243 56.400 0.214 0.000 0.824 127 E CB 0.249 30.018 29.700 0.115 0.000 0.756 127 E HN 0.413 nan 8.360 nan 0.000 0.477 128 S N -0.263 115.568 115.700 0.218 0.000 2.564 128 S HA 0.252 4.723 4.470 0.001 0.000 0.274 128 S C -0.583 173.910 174.600 -0.178 0.000 1.124 128 S CA -1.214 57.030 58.200 0.073 0.000 0.869 128 S CB 1.891 65.095 63.200 0.007 0.000 1.105 128 S HN -0.160 nan 8.310 nan 0.000 0.472 129 Q N 2.034 121.468 119.800 -0.611 0.000 2.269 129 Q HA 0.209 4.550 4.340 0.001 0.000 0.300 129 Q C -2.153 173.699 176.000 -0.247 0.000 1.070 129 Q CA -0.734 54.745 55.803 -0.541 0.000 0.957 129 Q CB -0.161 28.192 28.738 -0.642 0.000 1.131 129 Q HN 0.485 nan 8.270 nan 0.000 0.377 130 P HA -0.008 nan 4.420 nan 0.000 0.269 130 P C 0.550 177.799 177.300 -0.084 0.000 1.217 130 P CA 0.036 63.052 63.100 -0.139 0.000 0.783 130 P CB 0.632 32.197 31.700 -0.224 0.000 0.898 131 L N 0.442 121.669 121.223 0.007 0.000 2.418 131 L HA -0.004 4.337 4.340 0.001 0.000 0.218 131 L C 1.187 178.139 176.870 0.136 0.000 1.125 131 L CA 0.692 55.584 54.840 0.087 0.000 0.835 131 L CB -0.654 41.554 42.059 0.249 0.000 0.953 131 L HN 0.450 nan 8.230 nan 0.000 0.454 132 N N 0.143 118.926 118.700 0.138 0.000 2.920 132 N HA 0.025 4.766 4.740 0.001 0.000 0.310 132 N C 0.012 175.662 175.510 0.233 0.000 1.384 132 N CA -0.216 52.978 53.050 0.240 0.000 1.083 132 N CB -0.318 38.280 38.487 0.185 0.000 1.389 132 N HN 0.067 nan 8.380 nan 0.000 0.521 133 T N -1.883 112.781 114.554 0.182 0.000 2.952 133 T HA 0.753 5.104 4.350 0.001 0.000 0.286 133 T C -0.187 174.713 174.700 0.333 0.000 1.024 133 T CA -0.818 61.367 62.100 0.141 0.000 1.029 133 T CB 1.074 69.936 68.868 -0.010 0.000 1.094 133 T HN 0.222 nan 8.240 nan 0.000 0.515 134 F N -0.423 119.633 119.950 0.177 0.000 2.588 134 F HA 0.744 5.271 4.527 0.001 0.000 0.310 134 F C -0.728 175.189 175.800 0.195 0.000 1.082 134 F CA -1.837 56.278 58.000 0.192 0.000 0.929 134 F CB 2.000 41.078 39.000 0.130 0.000 1.254 134 F HN 0.735 nan 8.300 nan 0.000 0.455 135 M N 4.428 124.221 119.600 0.321 0.000 2.149 135 M HA 0.578 5.059 4.480 0.001 0.000 0.342 135 M C -2.208 174.295 176.300 0.339 0.000 1.068 135 M CA -0.633 54.808 55.300 0.234 0.000 0.991 135 M CB 1.128 33.809 32.600 0.135 0.000 1.596 135 M HN 0.746 nan 8.290 nan 0.000 0.439 136 F N 4.902 124.965 119.950 0.188 0.000 2.536 136 F HA 0.360 4.887 4.527 0.001 0.000 0.322 136 F C -0.294 175.536 175.800 0.050 0.000 1.144 136 F CA -0.214 57.840 58.000 0.091 0.000 0.924 136 F CB 1.246 40.198 39.000 -0.080 0.000 1.181 136 F HN 0.809 nan 8.300 nan 0.000 0.438 137 Q N 4.868 124.210 119.800 -0.763 0.000 2.435 137 Q HA -0.355 3.985 4.340 0.001 0.000 0.312 137 Q C 0.146 175.975 176.000 -0.286 0.000 1.333 137 Q CA 1.213 56.517 55.803 -0.832 0.000 0.883 137 Q CB -1.500 26.310 28.738 -1.546 0.000 1.170 137 Q HN 0.977 nan 8.270 nan 0.000 0.443 138 N N -1.628 117.020 118.700 -0.087 0.000 2.741 138 N HA -0.190 4.550 4.740 0.001 0.000 0.251 138 N C -0.849 174.662 175.510 0.002 0.000 1.112 138 N CA 0.948 54.007 53.050 0.015 0.000 0.750 138 N CB -0.385 38.156 38.487 0.089 0.000 1.119 138 N HN 0.446 nan 8.380 nan 0.000 0.561 139 N N 0.455 119.144 118.700 -0.019 0.000 2.319 139 N HA 0.355 5.096 4.740 0.001 0.000 0.305 139 N C -0.570 174.797 175.510 -0.238 0.000 1.103 139 N CA -0.517 52.432 53.050 -0.169 0.000 0.815 139 N CB 1.655 39.947 38.487 -0.326 0.000 1.288 139 N HN 0.164 nan 8.380 nan 0.000 0.493 140 R N 1.630 121.929 120.500 -0.334 0.000 2.294 140 R HA 0.446 4.787 4.340 0.001 0.000 0.319 140 R C -1.142 174.880 176.300 -0.463 0.000 0.984 140 R CA -0.209 55.744 56.100 -0.245 0.000 0.861 140 R CB 0.363 30.614 30.300 -0.082 0.000 1.104 140 R HN 0.357 nan 8.270 nan 0.000 0.451 141 F N 1.967 121.644 119.950 -0.455 0.000 2.579 141 F HA 0.599 5.126 4.527 0.001 0.000 0.324 141 F C 0.402 175.802 175.800 -0.666 0.000 1.058 141 F CA -0.857 56.754 58.000 -0.650 0.000 0.944 141 F CB 1.848 40.069 39.000 -1.298 0.000 1.245 141 F HN 0.234 nan 8.300 nan 0.000 0.477 142 R N 1.003 121.427 120.500 -0.127 0.000 2.750 142 R HA 0.382 4.722 4.340 0.001 0.000 0.281 142 R C -1.592 174.751 176.300 0.073 0.000 0.972 142 R CA -1.155 54.924 56.100 -0.036 0.000 0.912 142 R CB 2.285 32.492 30.300 -0.154 0.000 1.187 142 R HN 0.570 nan 8.270 nan 0.000 0.464 143 N N 1.377 120.159 118.700 0.137 0.000 2.399 143 N HA 0.229 4.970 4.740 0.001 0.000 0.280 143 N C -1.227 174.277 175.510 -0.011 0.000 1.008 143 N CA -0.495 52.547 53.050 -0.013 0.000 0.894 143 N CB 1.145 39.526 38.487 -0.177 0.000 1.273 143 N HN 0.407 nan 8.380 nan 0.000 0.486 144 R N 2.818 123.320 120.500 0.003 0.000 2.402 144 R HA 0.228 4.569 4.340 0.001 0.000 0.290 144 R C -0.506 175.840 176.300 0.076 0.000 1.321 144 R CA -0.286 55.839 56.100 0.041 0.000 1.283 144 R CB 0.341 30.664 30.300 0.038 0.000 1.111 144 R HN 0.680 nan 8.270 nan 0.000 0.578 145 Q N 0.500 120.365 119.800 0.108 0.000 2.451 145 Q HA -0.256 4.085 4.340 0.001 0.000 0.305 145 Q C 0.664 176.794 176.000 0.217 0.000 1.345 145 Q CA 0.842 56.750 55.803 0.174 0.000 0.854 145 Q CB -1.199 27.622 28.738 0.139 0.000 1.162 145 Q HN 1.123 nan 8.270 nan 0.000 0.440 146 G N -2.153 106.771 108.800 0.207 0.000 2.195 146 G HA2 -0.225 3.736 3.960 0.001 0.000 0.246 146 G HA3 -0.225 3.736 3.960 0.001 0.000 0.246 146 G C 0.135 175.168 174.900 0.221 0.000 0.984 146 G CA -0.047 45.221 45.100 0.281 0.000 0.633 146 G HN 1.143 nan 8.290 nan 0.000 0.525 147 A N 0.800 123.705 122.820 0.141 0.000 2.252 147 A HA 0.782 5.103 4.320 0.001 0.000 0.309 147 A C 0.203 177.821 177.584 0.056 0.000 1.285 147 A CA -0.359 51.788 52.037 0.184 0.000 0.900 147 A CB 0.441 19.529 19.000 0.147 0.000 1.157 147 A HN 0.703 nan 8.150 nan 0.000 0.536 148 L N 2.726 123.966 121.223 0.030 0.000 2.325 148 L HA 0.648 4.988 4.340 0.001 0.000 0.279 148 L C 0.573 177.475 176.870 0.053 0.000 1.054 148 L CA -0.443 54.320 54.840 -0.129 0.000 0.804 148 L CB 1.907 43.648 42.059 -0.531 0.000 1.200 148 L HN 0.824 nan 8.230 nan 0.000 0.436 149 T N -0.379 114.236 114.554 0.103 0.000 2.906 149 T HA 0.692 5.042 4.350 0.001 0.000 0.295 149 T C -0.800 174.017 174.700 0.194 0.000 1.075 149 T CA -0.812 61.389 62.100 0.169 0.000 1.005 149 T CB 2.330 71.322 68.868 0.207 0.000 1.136 149 T HN 0.332 nan 8.240 nan 0.000 0.498 150 V N 1.873 121.827 119.914 0.066 0.000 2.735 150 V HA 0.570 4.691 4.120 0.001 0.000 0.310 150 V C -1.489 174.400 176.094 -0.342 0.000 1.061 150 V CA -1.191 60.954 62.300 -0.259 0.000 0.913 150 V CB 1.780 33.331 31.823 -0.453 0.000 1.005 150 V HN 0.961 nan 8.190 nan 0.000 0.428 151 Y N 4.706 124.596 120.300 -0.684 0.000 2.605 151 Y HA 0.364 4.915 4.550 0.001 0.000 0.336 151 Y C 1.104 176.715 175.900 -0.482 0.000 1.111 151 Y CA 0.482 58.043 58.100 -0.898 0.000 1.422 151 Y CB 0.898 38.940 38.460 -0.696 0.000 1.193 151 Y HN 0.757 nan 8.280 nan 0.000 0.526 152 T N 3.404 117.476 114.554 -0.803 0.000 3.313 152 T HA 0.588 4.939 4.350 0.001 0.000 0.263 152 T C 0.584 174.870 174.700 -0.690 0.000 0.983 152 T CA -0.081 61.645 62.100 -0.624 0.000 0.963 152 T CB -0.766 67.909 68.868 -0.321 0.000 1.141 152 T HN 1.272 nan 8.240 nan 0.000 0.526 153 G N 1.890 109.924 108.800 -1.278 0.000 2.725 153 G HA2 -0.013 3.948 3.960 0.001 0.000 0.220 153 G HA3 -0.013 3.948 3.960 0.001 0.000 0.220 153 G C -0.177 174.576 174.900 -0.245 0.000 1.357 153 G CA -0.518 44.166 45.100 -0.693 0.000 0.866 153 G HN 1.243 nan 8.290 nan 0.000 0.548 154 T N -2.233 112.266 114.554 -0.091 0.000 2.928 154 T HA 0.855 5.206 4.350 0.001 0.000 0.284 154 T C 0.483 175.146 174.700 -0.062 0.000 1.008 154 T CA 0.177 62.227 62.100 -0.085 0.000 1.057 154 T CB 1.703 70.467 68.868 -0.174 0.000 1.018 154 T HN 2.238 nan 8.240 nan 0.000 0.493 155 V N -1.146 118.757 119.914 -0.018 0.000 3.102 155 V HA 0.962 5.083 4.120 0.001 0.000 0.312 155 V C -0.175 175.953 176.094 0.057 0.000 1.135 155 V CA -0.806 61.503 62.300 0.016 0.000 1.022 155 V CB 1.541 33.381 31.823 0.028 0.000 1.056 155 V HN 1.341 nan 8.190 nan 0.000 0.436 156 T N -0.140 114.446 114.554 0.055 0.000 2.924 156 T HA 0.746 5.097 4.350 0.001 0.000 0.291 156 T C -0.872 173.893 174.700 0.108 0.000 1.045 156 T CA -0.577 61.564 62.100 0.069 0.000 1.015 156 T CB 2.148 71.022 68.868 0.011 0.000 1.103 156 T HN 1.088 nan 8.240 nan 0.000 0.496 157 Q N 0.639 120.519 119.800 0.134 0.000 2.289 157 Q HA 0.532 4.873 4.340 0.001 0.000 0.270 157 Q C 0.077 176.127 176.000 0.084 0.000 1.038 157 Q CA 0.496 56.377 55.803 0.130 0.000 0.812 157 Q CB 1.393 30.268 28.738 0.228 0.000 1.300 157 Q HN 1.630 nan 8.270 nan 0.000 0.427 158 G N 1.927 110.758 108.800 0.052 0.000 2.828 158 G HA2 -0.179 3.782 3.960 0.001 0.000 0.463 158 G HA3 -0.179 3.782 3.960 0.001 0.000 0.463 158 G C -0.973 173.937 174.900 0.017 0.000 1.394 158 G CA -0.175 44.945 45.100 0.034 0.000 0.862 158 G HN 0.677 nan 8.290 nan 0.000 0.540 159 T N -0.028 114.532 114.554 0.011 0.000 2.933 159 T HA 0.523 4.874 4.350 0.001 0.000 0.305 159 T C -0.324 174.376 174.700 0.001 0.000 1.092 159 T CA 1.048 63.150 62.100 0.003 0.000 1.008 159 T CB 1.706 70.575 68.868 0.002 0.000 1.102 159 T HN 1.773 nan 8.240 nan 0.000 0.469 160 D N 2.985 123.382 120.400 -0.004 0.000 2.904 160 D HA -0.105 4.536 4.640 0.001 0.000 0.231 160 D C -2.107 174.190 176.300 -0.003 0.000 1.185 160 D CA 0.135 54.132 54.000 -0.005 0.000 0.783 160 D CB -0.117 40.681 40.800 -0.003 0.000 0.961 160 D HN 0.306 nan 8.370 nan 0.000 0.409 161 P HA 0.428 nan 4.420 nan 0.000 0.287 161 P C -0.616 176.674 177.300 -0.017 0.000 1.279 161 P CA -0.824 62.267 63.100 -0.014 0.000 0.867 161 P CB 1.364 33.052 31.700 -0.020 0.000 1.127 162 V N 2.613 122.513 119.914 -0.024 0.000 2.470 162 V HA 0.098 4.219 4.120 0.001 0.000 0.276 162 V C 0.850 176.911 176.094 -0.056 0.000 1.040 162 V CA -0.013 62.271 62.300 -0.026 0.000 1.008 162 V CB -0.185 31.622 31.823 -0.028 0.000 0.990 162 V HN 0.473 nan 8.190 nan 0.000 0.477 163 K N 3.271 123.636 120.400 -0.059 0.000 2.201 163 K HA 0.498 4.819 4.320 0.001 0.000 0.278 163 K C -0.143 176.318 176.600 -0.232 0.000 1.027 163 K CA -0.325 55.860 56.287 -0.170 0.000 0.909 163 K CB 1.241 33.646 32.500 -0.158 0.000 1.062 163 K HN 0.627 nan 8.250 nan 0.000 0.465 164 T N 2.600 116.949 114.554 -0.341 0.000 2.824 164 T HA 0.411 4.761 4.350 0.001 0.000 0.280 164 T C -1.059 173.369 174.700 -0.454 0.000 0.995 164 T CA -0.483 61.441 62.100 -0.293 0.000 1.009 164 T CB 0.309 69.036 68.868 -0.235 0.000 0.955 164 T HN 0.281 nan 8.240 nan 0.000 0.452 165 Y N 0.654 120.875 120.300 -0.132 0.000 2.536 165 Y HA 0.507 5.058 4.550 0.002 0.000 0.347 165 Y C -0.710 175.112 175.900 -0.131 0.000 1.000 165 Y CA -1.292 56.772 58.100 -0.060 0.000 1.051 165 Y CB 1.411 39.888 38.460 0.030 0.000 1.259 165 Y HN 0.566 nan 8.280 nan 0.000 0.468 166 Y N 1.425 121.915 120.300 0.317 0.000 2.341 166 Y HA 0.290 4.841 4.550 0.001 0.000 0.340 166 Y C 0.136 176.240 175.900 0.340 0.000 0.997 166 Y CA -0.614 57.690 58.100 0.341 0.000 1.149 166 Y CB 1.133 39.763 38.460 0.284 0.000 1.171 166 Y HN 0.428 nan 8.280 nan 0.000 0.494 167 Q N 3.301 123.285 119.800 0.307 0.000 2.257 167 Q HA 0.339 4.680 4.340 0.001 0.000 0.255 167 Q C -1.884 174.090 176.000 -0.043 0.000 0.920 167 Q CA -0.739 55.149 55.803 0.142 0.000 0.927 167 Q CB 0.801 29.542 28.738 0.005 0.000 1.229 167 Q HN 0.704 nan 8.270 nan 0.000 0.433 168 Y N 1.931 122.300 120.300 0.114 0.000 2.334 168 Y HA 0.321 4.872 4.550 0.001 0.000 0.336 168 Y C -0.250 175.666 175.900 0.026 0.000 0.960 168 Y CA -0.404 57.740 58.100 0.073 0.000 1.164 168 Y CB 2.217 40.718 38.460 0.068 0.000 1.155 168 Y HN 0.493 nan 8.280 nan 0.000 0.478 169 T N 6.521 121.100 114.554 0.043 0.000 2.824 169 T HA 0.332 4.683 4.350 0.001 0.000 0.280 169 T C -2.729 172.014 174.700 0.071 0.000 0.995 169 T CA -1.875 60.245 62.100 0.034 0.000 1.009 169 T CB 1.318 70.169 68.868 -0.028 0.000 0.955 169 T HN 0.265 nan 8.240 nan 0.000 0.452 170 P HA 0.063 nan 4.420 nan 0.000 0.264 170 P C -0.178 177.201 177.300 0.132 0.000 1.193 170 P CA -0.197 62.971 63.100 0.114 0.000 0.763 170 P CB 0.318 32.075 31.700 0.094 0.000 0.810 171 V N 3.569 123.596 119.914 0.187 0.000 2.655 171 V HA 0.023 4.144 4.120 0.001 0.000 0.300 171 V C 1.587 177.862 176.094 0.301 0.000 1.044 171 V CA 1.094 63.528 62.300 0.224 0.000 1.095 171 V CB 0.532 32.456 31.823 0.168 0.000 0.952 171 V HN 0.781 nan 8.190 nan 0.000 0.485 172 S N 1.396 117.239 115.700 0.238 0.000 2.749 172 S HA 0.163 4.634 4.470 0.001 0.000 0.246 172 S C 0.450 175.210 174.600 0.266 0.000 1.023 172 S CA -0.012 58.326 58.200 0.231 0.000 1.012 172 S CB 0.473 63.747 63.200 0.123 0.000 0.942 172 S HN 0.661 nan 8.310 nan 0.000 0.531 173 S N 1.395 117.263 115.700 0.280 0.000 2.452 173 S HA 0.438 4.909 4.470 0.001 0.000 0.284 173 S C 0.954 175.686 174.600 0.220 0.000 1.171 173 S CA -0.559 57.768 58.200 0.211 0.000 1.064 173 S CB 1.332 64.624 63.200 0.153 0.000 0.967 173 S HN 0.329 nan 8.310 nan 0.000 0.484 174 K N 5.304 125.795 120.400 0.152 0.000 2.057 174 K HA 0.059 4.380 4.320 0.001 0.000 0.207 174 K C 2.061 178.635 176.600 -0.044 0.000 1.049 174 K CA 1.989 58.270 56.287 -0.009 0.000 0.931 174 K CB -0.872 31.644 32.500 0.027 0.000 0.714 174 K HN 0.726 nan 8.250 nan 0.000 0.440 175 A N 0.403 123.237 122.820 0.023 0.000 1.908 175 A HA -0.186 4.135 4.320 0.001 0.000 0.218 175 A C 2.200 179.773 177.584 -0.018 0.000 1.181 175 A CA 2.089 54.138 52.037 0.021 0.000 0.627 175 A CB -0.620 18.424 19.000 0.072 0.000 0.818 175 A HN 0.472 nan 8.150 nan 0.000 0.445 176 M N -1.667 117.923 119.600 -0.017 0.000 2.117 176 M HA -0.113 4.368 4.480 0.001 0.000 0.262 176 M C 1.828 177.965 176.300 -0.272 0.000 1.065 176 M CA 1.660 56.887 55.300 -0.122 0.000 1.114 176 M CB -0.710 31.798 32.600 -0.153 0.000 1.361 176 M HN 0.438 nan 8.290 nan 0.000 0.408 177 Y N 0.334 120.375 120.300 -0.431 0.000 2.293 177 Y HA -0.204 4.348 4.550 0.002 0.000 0.291 177 Y C 2.153 177.401 175.900 -1.086 0.000 1.137 177 Y CA 1.606 59.150 58.100 -0.928 0.000 1.202 177 Y CB -0.497 37.148 38.460 -1.360 0.000 0.990 177 Y HN 0.290 nan 8.280 nan 0.000 0.537 178 D N -0.350 119.784 120.400 -0.444 0.000 2.097 178 D HA -0.195 4.446 4.640 0.001 0.000 0.195 178 D C 2.285 178.509 176.300 -0.127 0.000 0.989 178 D CA 1.437 55.369 54.000 -0.113 0.000 0.827 178 D CB -0.551 40.246 40.800 -0.005 0.000 0.966 178 D HN 0.329 nan 8.370 nan 0.000 0.456 179 A N 0.254 122.957 122.820 -0.194 0.000 1.883 179 A HA -0.246 4.075 4.320 0.001 0.000 0.217 179 A C 2.242 179.578 177.584 -0.414 0.000 1.186 179 A CA 1.589 53.415 52.037 -0.352 0.000 0.624 179 A CB -1.196 17.573 19.000 -0.385 0.000 0.822 179 A HN 0.350 nan 8.150 nan 0.000 0.444 180 Y N -0.455 119.645 120.300 -0.333 0.000 2.097 180 Y HA -0.258 4.293 4.550 0.001 0.000 0.282 180 Y C 2.192 178.057 175.900 -0.059 0.000 1.152 180 Y CA 1.985 59.986 58.100 -0.166 0.000 1.136 180 Y CB -0.430 37.881 38.460 -0.248 0.000 0.975 180 Y HN 0.479 nan 8.280 nan 0.000 0.498 181 W N 0.464 121.712 121.300 -0.087 0.000 2.465 181 W HA -0.118 4.543 4.660 0.001 0.000 0.268 181 W C 1.555 177.952 176.519 -0.204 0.000 1.242 181 W CA 0.917 58.167 57.345 -0.158 0.000 1.248 181 W CB -1.162 28.294 29.460 -0.006 0.000 1.118 181 W HN 0.223 nan 8.180 nan 0.000 0.587 182 N N -0.255 118.422 118.700 -0.038 0.000 2.449 182 N HA 0.042 4.783 4.740 0.001 0.000 0.191 182 N C 1.558 176.936 175.510 -0.220 0.000 1.161 182 N CA 1.207 54.180 53.050 -0.128 0.000 0.863 182 N CB -0.096 38.286 38.487 -0.176 0.000 0.980 182 N HN 0.177 nan 8.380 nan 0.000 0.458 183 G N 1.285 109.932 108.800 -0.255 0.000 2.160 183 G HA2 -0.281 3.680 3.960 0.001 0.000 0.251 183 G HA3 -0.281 3.680 3.960 0.001 0.000 0.251 183 G C 1.058 175.764 174.900 -0.322 0.000 1.008 183 G CA 0.218 45.171 45.100 -0.246 0.000 0.724 183 G HN 0.235 nan 8.290 nan 0.000 0.514 184 K N -0.639 119.426 120.400 -0.558 0.000 2.432 184 K HA 0.182 4.503 4.320 0.001 0.000 0.196 184 K C 0.976 177.151 176.600 -0.707 0.000 1.038 184 K CA 0.525 56.336 56.287 -0.795 0.000 0.986 184 K CB -0.066 31.625 32.500 -1.347 0.000 0.782 184 K HN 0.487 nan 8.250 nan 0.000 0.485 185 F N 0.458 120.301 119.950 -0.179 0.000 2.772 185 F HA 0.303 4.831 4.527 0.001 0.000 0.302 185 F C 1.466 177.220 175.800 -0.076 0.000 1.136 185 F CA -0.737 57.152 58.000 -0.186 0.000 1.322 185 F CB 0.121 38.916 39.000 -0.343 0.000 0.967 185 F HN -0.159 nan 8.300 nan 0.000 0.513 186 R N 0.702 121.283 120.500 0.136 0.000 2.120 186 R HA -0.139 4.202 4.340 0.001 0.000 0.234 186 R C 1.578 178.031 176.300 0.255 0.000 1.123 186 R CA 1.743 57.986 56.100 0.239 0.000 0.975 186 R CB -0.379 29.952 30.300 0.052 0.000 0.866 186 R HN 0.414 nan 8.270 nan 0.000 0.446 187 D N -0.265 120.185 120.400 0.084 0.000 2.347 187 D HA -0.079 4.562 4.640 0.001 0.000 0.213 187 D C 1.568 177.675 176.300 -0.321 0.000 0.985 187 D CA 0.763 54.714 54.000 -0.082 0.000 0.879 187 D CB -0.035 40.733 40.800 -0.053 0.000 0.919 187 D HN 0.420 nan 8.370 nan 0.000 0.526 188 c N -2.296 116.213 118.600 -0.152 0.000 3.919 188 c HA 0.752 5.323 4.570 0.001 0.000 0.422 188 c C 2.073 175.947 174.090 -0.360 0.000 1.533 188 c CA 0.262 56.440 56.329 -0.253 0.000 2.014 188 c CB 0.081 42.551 42.510 -0.067 0.000 2.967 188 c HN 0.187 nan 8.230 nan 0.000 0.692 189 A N -0.457 122.024 122.820 -0.565 0.000 2.275 189 A HA 0.560 4.881 4.320 0.001 0.000 0.212 189 A C 0.668 177.760 177.584 -0.820 0.000 1.201 189 A CA 0.458 51.866 52.037 -1.049 0.000 0.843 189 A CB -0.614 17.675 19.000 -1.184 0.000 0.873 189 A HN 0.566 nan 8.150 nan 0.000 0.492 190 F N -0.743 119.111 119.950 -0.159 0.000 2.791 190 F HA 0.279 4.807 4.527 0.001 0.000 0.316 190 F C 0.002 175.325 175.800 -0.795 0.000 1.134 190 F CA -0.654 57.103 58.000 -0.404 0.000 1.222 190 F CB 0.025 38.771 39.000 -0.423 0.000 1.034 190 F HN 0.156 nan 8.300 nan 0.000 0.516 191 H N -1.100 117.881 119.070 -0.150 0.000 2.458 191 H HA 0.294 4.851 4.556 0.001 0.000 0.330 191 H C 1.428 176.710 175.328 -0.077 0.000 1.111 191 H CA -0.092 55.775 56.048 -0.300 0.000 1.245 191 H CB 1.492 30.649 29.762 -1.007 0.000 1.456 191 H HN 0.068 nan 8.280 nan 0.000 0.488 192 S N 2.233 117.914 115.700 -0.032 0.000 2.359 192 S HA -0.057 4.414 4.470 0.001 0.000 0.222 192 S C 1.395 176.033 174.600 0.064 0.000 1.038 192 S CA 1.049 59.239 58.200 -0.018 0.000 1.051 192 S CB -0.469 62.590 63.200 -0.236 0.000 0.944 192 S HN 1.063 nan 8.310 nan 0.000 0.433 193 G N 1.311 110.145 108.800 0.056 0.000 2.460 193 G HA2 0.110 4.071 3.960 0.001 0.000 0.208 193 G HA3 0.110 4.071 3.960 0.001 0.000 0.208 193 G C -0.119 174.685 174.900 -0.160 0.000 1.185 193 G CA -0.205 45.011 45.100 0.194 0.000 1.262 193 G HN 1.295 nan 8.290 nan 0.000 0.522 194 F N 1.186 121.181 119.950 0.075 0.000 1.897 194 F HA 0.053 4.581 4.527 0.001 0.000 0.248 194 F C 1.076 176.904 175.800 0.047 0.000 0.585 194 F CA 1.336 59.354 58.000 0.030 0.000 0.801 194 F CB -0.810 38.210 39.000 0.034 0.000 0.786 194 F HN 1.238 nan 8.300 nan 0.000 0.620 195 N N -1.935 116.868 118.700 0.172 0.000 2.986 195 N HA -0.159 4.582 4.740 0.001 0.000 0.171 195 N C -0.150 175.366 175.510 0.011 0.000 1.260 195 N CA 0.875 53.970 53.050 0.074 0.000 1.095 195 N CB -0.749 37.777 38.487 0.064 0.000 0.990 195 N HN 0.869 nan 8.380 nan 0.000 0.572 196 E N -0.857 119.328 120.200 -0.026 0.000 2.334 196 E HA 0.381 4.732 4.350 0.001 0.000 0.200 196 E C -1.062 175.463 176.600 -0.126 0.000 0.855 196 E CA -0.677 55.673 56.400 -0.082 0.000 0.882 196 E CB 1.145 30.779 29.700 -0.111 0.000 1.993 196 E HN -0.029 nan 8.360 nan 0.000 0.412 197 D N -0.101 120.196 120.400 -0.171 0.000 2.482 197 D HA 0.330 4.971 4.640 0.001 0.000 0.223 197 D C -2.264 173.874 176.300 -0.270 0.000 1.262 197 D CA -0.548 53.341 54.000 -0.186 0.000 1.125 197 D CB -0.308 40.408 40.800 -0.139 0.000 1.196 197 D HN 0.145 nan 8.370 nan 0.000 0.594 198 P HA 0.206 nan 4.420 nan 0.000 0.275 198 P C -0.738 176.451 177.300 -0.184 0.000 1.228 198 P CA -0.113 62.898 63.100 -0.148 0.000 0.786 198 P CB 0.225 31.912 31.700 -0.022 0.000 0.927 199 F N 0.805 120.811 119.950 0.094 0.000 2.445 199 F HA 0.107 4.635 4.527 0.001 0.000 0.359 199 F C 0.814 176.683 175.800 0.115 0.000 1.101 199 F CA -0.296 57.750 58.000 0.078 0.000 1.177 199 F CB 0.464 39.501 39.000 0.062 0.000 1.110 199 F HN -0.020 nan 8.300 nan 0.000 0.522 200 V N 4.112 124.163 119.914 0.228 0.000 2.427 200 V HA 0.029 4.150 4.120 0.001 0.000 0.268 200 V C 0.207 176.423 176.094 0.203 0.000 1.046 200 V CA -0.913 61.500 62.300 0.189 0.000 0.970 200 V CB 0.026 31.919 31.823 0.117 0.000 1.001 200 V HN 0.839 nan 8.190 nan 0.000 0.476 201 c N 4.637 123.390 118.600 0.255 0.000 2.679 201 c HA 0.062 4.633 4.570 0.001 0.000 0.417 201 c C 2.015 176.232 174.090 0.211 0.000 1.302 201 c CA -0.371 56.117 56.329 0.264 0.000 1.973 201 c CB -0.328 42.440 42.510 0.429 0.000 2.715 201 c HN 0.954 nan 8.230 nan 0.000 0.628 202 E N 0.179 120.488 120.200 0.181 0.000 2.107 202 E HA -0.137 4.214 4.350 0.001 0.000 0.191 202 E C 0.041 176.747 176.600 0.178 0.000 0.982 202 E CA 0.999 57.484 56.400 0.142 0.000 0.809 202 E CB 0.016 29.781 29.700 0.107 0.000 0.756 202 E HN 0.752 nan 8.360 nan 0.000 0.459 203 Y N 1.469 121.832 120.300 0.104 0.000 2.359 203 Y HA 0.026 4.577 4.550 0.001 0.000 0.334 203 Y C 0.421 176.460 175.900 0.231 0.000 1.058 203 Y CA -0.003 58.150 58.100 0.089 0.000 1.244 203 Y CB 0.695 39.128 38.460 -0.046 0.000 1.187 203 Y HN -0.178 nan 8.280 nan 0.000 0.510 204 Q N 4.976 124.449 119.800 -0.545 0.000 2.110 204 Q HA 0.335 4.675 4.340 0.001 0.000 0.232 204 Q C 0.178 175.537 176.000 -1.069 0.000 0.810 204 Q CA 0.396 55.763 55.803 -0.728 0.000 1.083 204 Q CB 0.876 29.100 28.738 -0.857 0.000 1.193 204 Q HN 1.034 nan 8.270 nan 0.000 0.471 205 G N 1.374 109.428 108.800 -1.244 0.000 2.603 205 G HA2 -0.183 3.778 3.960 0.001 0.000 0.686 205 G HA3 -0.183 3.778 3.960 0.001 0.000 0.686 205 G C -0.956 173.855 174.900 -0.147 0.000 1.286 205 G CA -1.015 43.706 45.100 -0.631 0.000 0.871 205 G HN 0.138 nan 8.290 nan 0.000 0.568 206 Q N 0.186 120.085 119.800 0.165 0.000 2.289 206 Q HA 0.562 4.903 4.340 0.001 0.000 0.273 206 Q C 0.819 176.977 176.000 0.262 0.000 1.029 206 Q CA 0.495 56.443 55.803 0.241 0.000 0.896 206 Q CB 0.556 29.417 28.738 0.204 0.000 1.182 206 Q HN 0.760 nan 8.270 nan 0.000 0.385 207 S N 2.100 117.936 115.700 0.227 0.000 2.560 207 S HA 0.382 4.853 4.470 0.001 0.000 0.284 207 S C -0.594 174.028 174.600 0.038 0.000 1.327 207 S CA -0.120 58.141 58.200 0.102 0.000 1.055 207 S CB 0.503 63.737 63.200 0.057 0.000 0.868 207 S HN 0.591 nan 8.310 nan 0.000 0.506 208 S N 1.449 117.125 115.700 -0.040 0.000 2.556 208 S HA 0.301 4.772 4.470 0.001 0.000 0.280 208 S C -1.944 172.599 174.600 -0.095 0.000 1.141 208 S CA -0.912 57.264 58.200 -0.039 0.000 0.883 208 S CB 0.829 64.034 63.200 0.008 0.000 1.103 208 S HN 0.693 nan 8.310 nan 0.000 0.453 209 D N 1.817 122.153 120.400 -0.107 0.000 2.253 209 D HA 0.571 5.212 4.640 0.001 0.000 0.249 209 D C -0.830 175.366 176.300 -0.172 0.000 1.049 209 D CA -0.327 53.596 54.000 -0.128 0.000 0.929 209 D CB 0.738 41.472 40.800 -0.110 0.000 1.176 209 D HN 0.207 nan 8.370 nan 0.000 0.437 210 L N 2.737 123.875 121.223 -0.142 0.000 2.296 210 L HA 0.402 4.743 4.340 0.001 0.000 0.286 210 L C -2.228 174.564 176.870 -0.130 0.000 1.023 210 L CA -1.829 52.923 54.840 -0.147 0.000 0.812 210 L CB 1.157 43.195 42.059 -0.034 0.000 1.223 210 L HN 0.237 nan 8.230 nan 0.000 0.421 211 P HA 0.101 nan 4.420 nan 0.000 0.269 211 P C -1.058 176.217 177.300 -0.042 0.000 1.215 211 P CA -0.321 62.718 63.100 -0.100 0.000 0.780 211 P CB 0.739 32.379 31.700 -0.099 0.000 0.898 212 Q N 1.278 121.057 119.800 -0.035 0.000 2.451 212 Q HA 0.513 4.854 4.340 0.001 0.000 0.281 212 Q C -2.395 173.583 176.000 -0.036 0.000 1.099 212 Q CA -1.790 53.994 55.803 -0.030 0.000 0.806 212 Q CB 2.096 30.838 28.738 0.007 0.000 1.419 212 Q HN 0.361 nan 8.270 nan 0.000 0.427 213 P HA 0.376 nan 4.420 nan 0.000 0.281 213 P C -2.599 174.583 177.300 -0.196 0.000 1.281 213 P CA -1.575 61.460 63.100 -0.108 0.000 0.811 213 P CB -0.241 31.399 31.700 -0.100 0.000 1.154 214 P HA -0.040 nan 4.420 nan 0.000 0.269 214 P C 1.206 178.218 177.300 -0.479 0.000 1.209 214 P CA -0.002 62.864 63.100 -0.389 0.000 0.776 214 P CB 0.268 31.676 31.700 -0.485 0.000 0.876 215 V N -0.286 119.228 119.914 -0.666 0.000 2.809 215 V HA -0.133 3.988 4.120 0.001 0.000 0.256 215 V C 1.501 177.039 176.094 -0.927 0.000 1.080 215 V CA 1.757 63.590 62.300 -0.778 0.000 1.102 215 V CB -1.442 29.754 31.823 -1.044 0.000 0.705 215 V HN 0.609 nan 8.190 nan 0.000 0.475 216 N N 0.369 118.404 118.700 -1.108 0.000 2.314 216 N HA 0.219 4.960 4.740 0.001 0.000 0.200 216 N C 1.693 177.004 175.510 -0.332 0.000 1.135 216 N CA 0.513 53.008 53.050 -0.925 0.000 0.835 216 N CB 0.167 38.045 38.487 -1.014 0.000 0.989 216 N HN 0.563 nan 8.380 nan 0.000 0.478 217 A N 1.336 123.971 122.820 -0.308 0.000 1.859 217 A HA -0.014 4.307 4.320 0.001 0.000 0.217 217 A C 1.266 178.910 177.584 0.101 0.000 1.198 217 A CA 1.270 53.188 52.037 -0.198 0.000 0.629 217 A CB -1.096 17.750 19.000 -0.258 0.000 0.830 217 A HN 0.433 nan 8.150 nan 0.000 0.446 218 A N -0.953 121.957 122.820 0.150 0.000 2.603 218 A HA 0.347 4.668 4.320 0.001 0.000 0.235 218 A C 1.565 179.243 177.584 0.157 0.000 1.035 218 A CA 0.623 52.750 52.037 0.151 0.000 0.755 218 A CB -0.218 18.825 19.000 0.071 0.000 0.954 218 A HN 1.535 nan 8.150 nan 0.000 0.511 219 A N 2.056 125.032 122.820 0.260 0.000 1.978 219 A HA -0.183 4.138 4.320 0.001 0.000 0.220 219 A C 1.842 179.754 177.584 0.547 0.000 1.170 219 A CA 1.837 54.168 52.037 0.490 0.000 0.636 219 A CB -0.964 18.379 19.000 0.573 0.000 0.810 219 A HN 1.187 nan 8.150 nan 0.000 0.448 220 H N -1.691 117.529 119.070 0.250 0.000 2.489 220 H HA -0.142 4.414 4.556 0.001 0.000 0.293 220 H C 1.386 176.684 175.328 -0.051 0.000 1.066 220 H CA 1.463 57.611 56.048 0.167 0.000 1.305 220 H CB -0.659 29.024 29.762 -0.131 0.000 1.386 220 H HN 0.653 nan 8.280 nan 0.000 0.551 221 H N 0.777 119.481 119.070 -0.610 0.000 2.521 221 H HA -0.032 4.525 4.556 0.001 0.000 0.286 221 H C 0.788 175.740 175.328 -0.626 0.000 1.034 221 H CA 0.984 56.644 56.048 -0.647 0.000 1.278 221 H CB 0.113 29.366 29.762 -0.848 0.000 1.386 221 H HN 0.681 nan 8.280 nan 0.000 0.567 222 H N -0.887 118.127 119.070 -0.092 0.000 2.542 222 H HA 0.179 4.736 4.556 0.001 0.000 0.283 222 H C 0.564 175.673 175.328 -0.365 0.000 1.059 222 H CA -0.030 55.887 56.048 -0.218 0.000 1.162 222 H CB 0.551 30.123 29.762 -0.317 0.000 1.539 222 H HN 0.504 nan 8.280 nan 0.000 0.543 223 H N -0.133 119.016 119.070 0.132 0.000 4.873 223 H HA 0.289 4.846 4.556 0.001 0.000 0.150 223 H C 0.669 176.130 175.328 0.221 0.000 1.395 223 H CA -0.148 55.975 56.048 0.125 0.000 0.838 223 H CB 0.911 30.631 29.762 -0.071 0.000 1.471 223 H HN 0.239 nan 8.280 nan 0.000 0.374 224 H N 0.000 119.198 119.070 0.214 0.000 2.539 224 H HA 0.000 4.557 4.556 0.001 0.000 0.296 224 H CA 0.000 56.114 56.048 0.110 0.000 1.023 224 H CB 0.000 29.810 29.762 0.079 0.000 1.292 224 H HN 0.000 nan 8.280 nan 0.000 0.496