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 2wn9_1_C DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSPMYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RERR 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.270 176.300 -0.051 0.000 2.045 -5 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 -5 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 -4 D N 1.282 121.650 120.400 -0.054 0.000 2.178 -4 D HA -0.100 4.540 4.640 0.001 0.000 0.201 -4 D C 1.357 177.590 176.300 -0.111 0.000 0.980 -4 D CA 1.049 55.011 54.000 -0.064 0.000 0.842 -4 D CB 0.071 40.841 40.800 -0.050 0.000 0.948 -4 D HN 0.334 nan 8.370 nan 0.000 0.472 -3 D N 0.190 120.496 120.400 -0.156 0.000 2.162 -3 D HA -0.089 4.551 4.640 0.001 0.000 0.203 -3 D C 1.454 177.484 176.300 -0.451 0.000 0.967 -3 D CA 0.592 54.397 54.000 -0.324 0.000 0.840 -3 D CB -0.131 40.483 40.800 -0.310 0.000 0.972 -3 D HN 0.172 nan 8.370 nan 0.000 0.482 -2 D N 0.989 121.265 120.400 -0.207 0.000 2.178 -2 D HA -0.107 4.533 4.640 0.001 0.000 0.201 -2 D C 1.905 178.181 176.300 -0.041 0.000 0.980 -2 D CA 0.788 54.747 54.000 -0.068 0.000 0.842 -2 D CB 0.057 40.857 40.800 0.000 0.000 0.948 -2 D HN 0.258 nan 8.370 nan 0.000 0.472 -1 K N 0.325 120.688 120.400 -0.062 0.000 2.057 -1 K HA -0.027 4.293 4.320 0.001 0.000 0.206 -1 K C 2.282 178.862 176.600 -0.034 0.000 1.050 -1 K CA 0.247 56.515 56.287 -0.032 0.000 0.935 -1 K CB -0.172 32.311 32.500 -0.030 0.000 0.715 -1 K HN 0.112 nan 8.250 nan 0.000 0.439 0 L N 0.779 121.951 121.223 -0.086 0.000 2.042 0 L HA -0.248 4.093 4.340 0.001 0.000 0.210 0 L C 2.151 179.032 176.870 0.018 0.000 1.076 0 L CA 1.648 56.449 54.840 -0.065 0.000 0.749 0 L CB -0.226 41.760 42.059 -0.122 0.000 0.893 0 L HN 0.356 nan 8.230 nan 0.000 0.432 1 H N -1.402 117.664 119.070 -0.007 0.000 2.389 1 H HA -0.152 4.404 4.556 0.001 0.000 0.299 1 H C 2.567 177.891 175.328 -0.006 0.000 1.081 1 H CA 1.204 57.247 56.048 -0.008 0.000 1.345 1 H CB 0.092 29.850 29.762 -0.007 0.000 1.393 1 H HN 0.522 nan 8.280 nan 0.000 0.520 2 S N 0.860 116.630 115.700 0.117 0.000 2.368 2 S HA -0.218 4.252 4.470 0.001 0.000 0.225 2 S C 1.966 176.588 174.600 0.035 0.000 1.030 2 S CA 1.167 59.407 58.200 0.067 0.000 0.999 2 S CB -0.202 63.028 63.200 0.049 0.000 0.844 2 S HN 0.473 nan 8.310 nan 0.000 0.459 3 Q N 1.242 121.057 119.800 0.025 0.000 2.084 3 Q HA 0.031 4.372 4.340 0.001 0.000 0.202 3 Q C 2.688 178.684 176.000 -0.006 0.000 0.978 3 Q CA 1.415 57.219 55.803 0.001 0.000 0.844 3 Q CB -0.604 28.134 28.738 -0.000 0.000 0.898 3 Q HN 0.772 nan 8.270 nan 0.000 0.426 4 A N 1.691 124.524 122.820 0.022 0.000 1.883 4 A HA -0.245 4.076 4.320 0.001 0.000 0.217 4 A C 1.834 179.417 177.584 -0.002 0.000 1.186 4 A CA 1.696 53.743 52.037 0.015 0.000 0.624 4 A CB -0.588 18.442 19.000 0.050 0.000 0.822 4 A HN 0.300 nan 8.150 nan 0.000 0.444 5 N N -0.391 118.318 118.700 0.016 0.000 2.120 5 N HA -0.135 4.606 4.740 0.001 0.000 0.188 5 N C 1.619 177.113 175.510 -0.026 0.000 1.024 5 N CA 1.553 54.624 53.050 0.036 0.000 0.852 5 N CB -0.489 38.034 38.487 0.059 0.000 1.003 5 N HN 0.423 nan 8.380 nan 0.000 0.424 6 L N 1.009 122.176 121.223 -0.094 0.000 2.056 6 L HA 0.050 4.390 4.340 0.001 0.000 0.207 6 L C 2.179 178.871 176.870 -0.296 0.000 1.078 6 L CA 1.291 55.989 54.840 -0.236 0.000 0.749 6 L CB -0.561 41.397 42.059 -0.168 0.000 0.901 6 L HN 0.089 nan 8.230 nan 0.000 0.433 7 M N -0.983 118.514 119.600 -0.171 0.000 2.080 7 M HA -0.256 4.224 4.480 0.001 0.000 0.260 7 M C 2.490 178.689 176.300 -0.169 0.000 1.068 7 M CA 1.974 57.183 55.300 -0.151 0.000 1.109 7 M CB -0.389 32.165 32.600 -0.077 0.000 1.342 7 M HN 0.210 nan 8.290 nan 0.000 0.405 8 R N 0.426 120.858 120.500 -0.114 0.000 2.081 8 R HA -0.187 4.154 4.340 0.001 0.000 0.235 8 R C 2.120 178.330 176.300 -0.151 0.000 1.131 8 R CA 1.378 57.440 56.100 -0.063 0.000 0.960 8 R CB -0.345 29.978 30.300 0.038 0.000 0.856 8 R HN 0.254 nan 8.270 nan 0.000 0.436 9 L N 1.433 122.434 121.223 -0.369 0.000 2.017 9 L HA -0.171 4.169 4.340 0.001 0.000 0.208 9 L C 1.720 178.053 176.870 -0.894 0.000 1.073 9 L CA 1.932 56.201 54.840 -0.951 0.000 0.745 9 L CB -0.376 40.844 42.059 -1.398 0.000 0.894 9 L HN 0.063 nan 8.230 nan 0.000 0.432 10 K N -1.024 118.866 120.400 -0.851 0.000 2.057 10 K HA -0.154 4.166 4.320 0.001 0.000 0.207 10 K C 2.343 178.605 176.600 -0.564 0.000 1.049 10 K CA 1.451 57.196 56.287 -0.904 0.000 0.931 10 K CB -0.383 31.764 32.500 -0.589 0.000 0.714 10 K HN 0.422 nan 8.250 nan 0.000 0.440 11 S N 1.256 116.773 115.700 -0.305 0.000 2.368 11 S HA -0.176 4.294 4.470 0.001 0.000 0.225 11 S C 1.434 175.955 174.600 -0.131 0.000 1.030 11 S CA 1.674 59.793 58.200 -0.134 0.000 0.999 11 S CB -0.232 62.919 63.200 -0.082 0.000 0.844 11 S HN 0.188 nan 8.310 nan 0.000 0.459 12 D N 1.179 121.467 120.400 -0.187 0.000 2.117 12 D HA -0.019 4.621 4.640 0.001 0.000 0.197 12 D C 1.930 178.141 176.300 -0.148 0.000 0.987 12 D CA 1.001 54.930 54.000 -0.119 0.000 0.829 12 D CB -0.396 40.367 40.800 -0.061 0.000 0.961 12 D HN 0.395 nan 8.370 nan 0.000 0.460 13 L N -0.981 120.033 121.223 -0.349 0.000 2.156 13 L HA -0.004 4.336 4.340 0.001 0.000 0.208 13 L C 2.006 178.842 176.870 -0.056 0.000 1.095 13 L CA 0.768 55.421 54.840 -0.311 0.000 0.770 13 L CB -0.159 41.512 42.059 -0.647 0.000 0.914 13 L HN 0.027 nan 8.230 nan 0.000 0.439 14 F N -1.318 118.622 119.950 -0.017 0.000 2.553 14 F HA 0.082 4.609 4.527 0.000 0.000 0.282 14 F C 1.920 177.730 175.800 0.016 0.000 1.089 14 F CA 0.064 58.072 58.000 0.014 0.000 1.411 14 F CB 0.171 39.172 39.000 0.001 0.000 1.125 14 F HN 0.008 nan 8.300 nan 0.000 0.610 15 N N 0.188 118.985 118.700 0.162 0.000 2.482 15 N HA -0.013 4.727 4.740 0.001 0.000 0.179 15 N C 1.514 177.064 175.510 0.067 0.000 1.039 15 N CA 0.068 53.177 53.050 0.099 0.000 0.884 15 N CB 0.075 38.601 38.487 0.065 0.000 1.113 15 N HN 0.085 nan 8.380 nan 0.000 0.440 16 R N 0.173 120.701 120.500 0.048 0.000 2.388 16 R HA 0.322 4.663 4.340 0.001 0.000 0.247 16 R C -0.689 175.642 176.300 0.052 0.000 0.931 16 R CA 0.078 56.202 56.100 0.039 0.000 1.082 16 R CB 0.329 30.643 30.300 0.023 0.000 1.135 16 R HN -0.116 nan 8.270 nan 0.000 0.525 17 S N 1.588 117.333 115.700 0.076 0.000 2.536 17 S HA 0.520 4.990 4.470 0.001 0.000 0.287 17 S C -2.747 171.924 174.600 0.118 0.000 1.101 17 S CA -1.323 56.934 58.200 0.094 0.000 0.950 17 S CB 2.339 65.600 63.200 0.102 0.000 1.056 17 S HN 0.146 nan 8.310 nan 0.000 0.481 18 P HA 0.314 nan 4.420 nan 0.000 0.284 18 P C -0.358 177.025 177.300 0.137 0.000 1.253 18 P CA -0.803 62.361 63.100 0.106 0.000 0.800 18 P CB 0.271 32.019 31.700 0.079 0.000 0.961 19 M N 1.911 121.593 119.600 0.137 0.000 2.260 19 M HA 0.135 4.615 4.480 0.001 0.000 0.348 19 M C -0.309 176.103 176.300 0.186 0.000 1.342 19 M CA -0.205 55.200 55.300 0.175 0.000 1.040 19 M CB -0.323 32.365 32.600 0.147 0.000 1.810 19 M HN 0.294 nan 8.290 nan 0.000 0.453 20 Y N 7.306 127.662 120.300 0.092 0.000 2.721 20 Y HA 0.153 4.703 4.550 0.001 0.000 0.329 20 Y C -1.688 174.188 175.900 -0.041 0.000 1.211 20 Y CA -1.223 56.877 58.100 -0.000 0.000 1.512 20 Y CB 0.400 38.836 38.460 -0.041 0.000 1.249 20 Y HN 0.611 nan 8.280 nan 0.000 0.549 21 P HA 0.199 nan 4.420 nan 0.000 0.253 21 P C 0.224 177.187 177.300 -0.561 0.000 1.260 21 P CA 1.095 63.990 63.100 -0.341 0.000 0.800 21 P CB -0.146 31.421 31.700 -0.223 0.000 1.162 22 G N 1.228 109.159 108.800 -1.448 0.000 2.712 22 G HA2 -0.103 3.858 3.960 0.001 0.000 0.683 22 G HA3 -0.103 3.858 3.960 0.001 0.000 0.683 22 G C -3.185 171.013 174.900 -1.171 0.000 1.320 22 G CA -0.782 43.455 45.100 -1.439 0.000 0.847 22 G HN 0.076 nan 8.290 nan 0.000 0.553 23 P HA 0.520 nan 4.420 nan 0.000 0.276 23 P C 0.278 177.439 177.300 -0.230 0.000 1.252 23 P CA 0.609 63.449 63.100 -0.435 0.000 0.802 23 P CB 1.399 32.850 31.700 -0.415 0.000 1.035 24 T N -3.255 111.234 114.554 -0.108 0.000 2.778 24 T HA 0.372 4.723 4.350 0.001 0.000 0.293 24 T C 0.958 175.666 174.700 0.014 0.000 1.144 24 T CA -0.816 61.278 62.100 -0.011 0.000 1.010 24 T CB 1.272 70.127 68.868 -0.022 0.000 1.325 24 T HN 0.172 nan 8.240 nan 0.000 0.515 25 K N -0.034 120.387 120.400 0.035 0.000 2.211 25 K HA -0.045 4.276 4.320 0.001 0.000 0.203 25 K C 1.086 177.696 176.600 0.018 0.000 1.050 25 K CA 1.376 57.686 56.287 0.039 0.000 0.945 25 K CB -0.120 32.380 32.500 0.000 0.000 0.732 25 K HN 0.489 nan 8.250 nan 0.000 0.451 26 D N 0.508 120.910 120.400 0.003 0.000 2.317 26 D HA -0.077 4.564 4.640 0.001 0.000 0.211 26 D C -0.018 176.286 176.300 0.006 0.000 0.966 26 D CA 1.036 55.037 54.000 0.001 0.000 0.876 26 D CB 0.183 40.980 40.800 -0.006 0.000 0.927 26 D HN 0.113 nan 8.370 nan 0.000 0.519 27 D N -0.082 120.320 120.400 0.004 0.000 2.849 27 D HA 0.135 4.775 4.640 0.001 0.000 0.314 27 D C -2.688 173.611 176.300 -0.002 0.000 1.210 27 D CA -1.720 52.285 54.000 0.008 0.000 0.756 27 D CB 1.070 41.878 40.800 0.013 0.000 1.222 27 D HN -0.107 nan 8.370 nan 0.000 0.521 28 P HA 0.277 nan 4.420 nan 0.000 0.274 28 P C -0.780 176.515 177.300 -0.008 0.000 1.246 28 P CA -0.736 62.362 63.100 -0.003 0.000 0.795 28 P CB 1.370 33.090 31.700 0.033 0.000 1.006 29 L N 1.013 122.220 121.223 -0.026 0.000 2.365 29 L HA 0.481 4.822 4.340 0.001 0.000 0.273 29 L C -0.523 176.365 176.870 0.031 0.000 1.000 29 L CA -0.081 54.756 54.840 -0.004 0.000 0.819 29 L CB 1.893 43.920 42.059 -0.054 0.000 1.284 29 L HN 0.256 nan 8.230 nan 0.000 0.418 30 T N 3.996 118.588 114.554 0.064 0.000 2.749 30 T HA 0.563 4.913 4.350 0.001 0.000 0.287 30 T C -0.567 174.214 174.700 0.136 0.000 0.970 30 T CA -0.330 61.817 62.100 0.079 0.000 0.980 30 T CB 1.114 70.018 68.868 0.061 0.000 0.924 30 T HN 0.328 nan 8.240 nan 0.000 0.456 31 V N 4.173 124.168 119.914 0.135 0.000 2.398 31 V HA 0.363 4.484 4.120 0.001 0.000 0.286 31 V C 0.547 176.721 176.094 0.134 0.000 1.026 31 V CA -0.709 61.705 62.300 0.190 0.000 0.868 31 V CB 1.654 33.573 31.823 0.160 0.000 0.982 31 V HN 0.916 nan 8.190 nan 0.000 0.443 32 T N 6.914 121.548 114.554 0.134 0.000 2.771 32 T HA 0.578 4.929 4.350 0.001 0.000 0.291 32 T C -0.322 174.395 174.700 0.030 0.000 0.954 32 T CA -0.115 62.024 62.100 0.065 0.000 1.045 32 T CB 0.602 69.495 68.868 0.042 0.000 0.917 32 T HN 0.343 nan 8.240 nan 0.000 0.484 33 L N 2.434 123.643 121.223 -0.023 0.000 2.346 33 L HA 0.826 5.167 4.340 0.001 0.000 0.274 33 L C 0.296 177.047 176.870 -0.198 0.000 1.007 33 L CA -0.663 54.090 54.840 -0.145 0.000 0.818 33 L CB 1.977 43.956 42.059 -0.134 0.000 1.284 33 L HN 0.815 nan 8.230 nan 0.000 0.424 34 G N 1.944 110.512 108.800 -0.388 0.000 2.746 34 G HA2 0.598 4.558 3.960 0.001 0.000 0.297 34 G HA3 0.598 4.558 3.960 0.001 0.000 0.297 34 G C -1.793 172.793 174.900 -0.523 0.000 1.426 34 G CA -0.343 44.586 45.100 -0.285 0.000 0.989 34 G HN 0.245 nan 8.290 nan 0.000 0.520 35 F N 0.596 120.476 119.950 -0.117 0.000 2.450 35 F HA 0.610 5.137 4.527 0.001 0.000 0.332 35 F C 0.613 176.385 175.800 -0.046 0.000 1.093 35 F CA -0.592 57.334 58.000 -0.123 0.000 1.003 35 F CB 2.943 41.781 39.000 -0.270 0.000 1.151 35 F HN 0.224 nan 8.300 nan 0.000 0.474 36 T N 4.519 119.170 114.554 0.161 0.000 2.842 36 T HA 0.348 4.699 4.350 0.001 0.000 0.308 36 T C -0.903 173.837 174.700 0.066 0.000 1.041 36 T CA -0.408 61.741 62.100 0.081 0.000 0.964 36 T CB 0.675 69.568 68.868 0.043 0.000 0.972 36 T HN 0.318 nan 8.240 nan 0.000 0.460 37 L N 3.980 125.262 121.223 0.100 0.000 2.281 37 L HA 0.363 4.704 4.340 0.001 0.000 0.285 37 L C 1.168 178.132 176.870 0.157 0.000 1.074 37 L CA 0.441 55.377 54.840 0.159 0.000 0.817 37 L CB 0.803 42.966 42.059 0.174 0.000 1.168 37 L HN 0.631 nan 8.230 nan 0.000 0.434 38 Q N 1.804 121.612 119.800 0.013 0.000 2.324 38 Q HA 0.147 4.487 4.340 0.001 0.000 0.207 38 Q C -0.471 175.335 176.000 -0.323 0.000 0.928 38 Q CA 0.531 56.237 55.803 -0.161 0.000 0.890 38 Q CB 0.734 29.302 28.738 -0.285 0.000 1.001 38 Q HN 0.717 nan 8.270 nan 0.000 0.517 39 D N -1.123 119.189 120.400 -0.146 0.000 2.745 39 D HA 0.261 4.901 4.640 0.001 0.000 0.221 39 D C -1.594 174.768 176.300 0.103 0.000 1.237 39 D CA -0.377 53.504 54.000 -0.198 0.000 0.781 39 D CB 1.418 42.128 40.800 -0.150 0.000 1.575 39 D HN -0.058 nan 8.370 nan 0.000 0.482 40 I N 3.710 124.412 120.570 0.220 0.000 2.291 40 I HA 0.161 4.331 4.170 0.001 0.000 0.290 40 I C 1.373 177.603 176.117 0.188 0.000 1.050 40 I CA -0.515 60.849 61.300 0.107 0.000 1.245 40 I CB 1.494 39.434 38.000 -0.100 0.000 1.405 40 I HN 0.269 nan 8.210 nan 0.000 0.478 41 V N 5.171 125.151 119.914 0.111 0.000 2.379 41 V HA 0.008 4.128 4.120 0.001 0.000 0.243 41 V C 0.779 176.992 176.094 0.199 0.000 1.035 41 V CA 1.198 63.579 62.300 0.135 0.000 1.035 41 V CB -0.311 31.550 31.823 0.065 0.000 0.673 41 V HN 0.686 nan 8.190 nan 0.000 0.457 42 K N -0.319 120.152 120.400 0.118 0.000 2.525 42 K HA 0.661 4.981 4.320 0.001 0.000 0.254 42 K C -1.701 174.888 176.600 -0.018 0.000 0.934 42 K CA -0.322 56.036 56.287 0.119 0.000 0.802 42 K CB 2.206 34.745 32.500 0.066 0.000 1.295 42 K HN 0.151 nan 8.250 nan 0.000 0.433 43 A N 3.218 126.047 122.820 0.015 0.000 2.340 43 A HA 0.301 4.621 4.320 0.001 0.000 0.297 43 A C -1.487 176.113 177.584 0.027 0.000 1.195 43 A CA -0.614 51.389 52.037 -0.057 0.000 0.769 43 A CB 1.039 19.966 19.000 -0.121 0.000 1.163 43 A HN 0.664 nan 8.150 nan 0.000 0.472 44 D N 2.658 123.051 120.400 -0.013 0.000 2.412 44 D HA 0.256 4.897 4.640 0.001 0.000 0.224 44 D C 1.258 177.553 176.300 -0.009 0.000 1.093 44 D CA 0.360 54.359 54.000 -0.000 0.000 0.850 44 D CB 1.217 42.008 40.800 -0.014 0.000 1.046 44 D HN 0.430 nan 8.370 nan 0.000 0.507 45 S N 1.363 117.068 115.700 0.009 0.000 2.562 45 S HA -0.114 4.357 4.470 0.001 0.000 0.221 45 S C 1.742 176.340 174.600 -0.003 0.000 0.975 45 S CA 0.635 58.836 58.200 0.002 0.000 0.918 45 S CB -0.087 63.121 63.200 0.014 0.000 0.772 45 S HN 0.350 nan 8.310 nan 0.000 0.531 46 S N 1.863 117.562 115.700 -0.001 0.000 2.446 46 S HA -0.050 4.421 4.470 0.001 0.000 0.225 46 S C 1.741 176.335 174.600 -0.010 0.000 1.016 46 S CA 0.999 59.197 58.200 -0.003 0.000 0.943 46 S CB -0.834 62.367 63.200 0.002 0.000 0.786 46 S HN 0.737 nan 8.310 nan 0.000 0.508 47 T N -2.503 112.041 114.554 -0.017 0.000 3.004 47 T HA 0.300 4.650 4.350 0.001 0.000 0.266 47 T C 0.089 174.766 174.700 -0.038 0.000 0.986 47 T CA -0.138 61.948 62.100 -0.024 0.000 0.902 47 T CB -0.431 68.422 68.868 -0.024 0.000 1.118 47 T HN 0.230 nan 8.240 nan 0.000 0.522 48 N N 2.224 120.897 118.700 -0.045 0.000 2.696 48 N HA -0.126 4.614 4.740 0.001 0.000 0.256 48 N C -0.999 174.441 175.510 -0.116 0.000 1.031 48 N CA 0.823 53.832 53.050 -0.068 0.000 0.730 48 N CB -1.263 37.194 38.487 -0.050 0.000 0.894 48 N HN 0.765 nan 8.380 nan 0.000 0.544 49 E N -0.725 119.395 120.200 -0.133 0.000 2.248 49 E HA 0.663 5.013 4.350 0.001 0.000 0.267 49 E C -0.597 175.855 176.600 -0.247 0.000 0.877 49 E CA -0.890 55.389 56.400 -0.202 0.000 0.759 49 E CB 2.364 31.994 29.700 -0.116 0.000 1.182 49 E HN -0.033 nan 8.360 nan 0.000 0.418 50 V N 2.237 121.885 119.914 -0.443 0.000 2.680 50 V HA 0.318 4.438 4.120 0.001 0.000 0.309 50 V C -1.090 174.875 176.094 -0.215 0.000 1.052 50 V CA -0.899 61.176 62.300 -0.374 0.000 0.908 50 V CB 2.189 33.722 31.823 -0.483 0.000 1.001 50 V HN 0.637 nan 8.190 nan 0.000 0.431 51 D N 4.001 124.366 120.400 -0.059 0.000 2.344 51 D HA 0.624 5.264 4.640 0.001 0.000 0.239 51 D C -0.632 175.735 176.300 0.112 0.000 1.064 51 D CA -0.057 53.985 54.000 0.070 0.000 0.829 51 D CB 1.710 42.535 40.800 0.042 0.000 1.129 51 D HN 0.289 nan 8.370 nan 0.000 0.506 52 L N 1.125 122.485 121.223 0.228 0.000 2.334 52 L HA 0.653 4.993 4.340 0.001 0.000 0.273 52 L C -0.333 176.654 176.870 0.196 0.000 1.013 52 L CA -1.254 53.729 54.840 0.238 0.000 0.816 52 L CB 1.880 44.145 42.059 0.343 0.000 1.278 52 L HN -0.035 nan 8.230 nan 0.000 0.431 53 V N 2.589 122.577 119.914 0.123 0.000 2.448 53 V HA 0.543 4.663 4.120 0.001 0.000 0.295 53 V C -0.938 175.174 176.094 0.030 0.000 1.025 53 V CA -0.500 61.787 62.300 -0.021 0.000 0.859 53 V CB 1.258 33.044 31.823 -0.061 0.000 0.988 53 V HN 0.694 nan 8.190 nan 0.000 0.431 54 Y N 2.582 122.892 120.300 0.018 0.000 2.638 54 Y HA 0.719 5.269 4.550 0.001 0.000 0.335 54 Y C -1.607 174.367 175.900 0.124 0.000 1.155 54 Y CA -1.921 56.177 58.100 -0.003 0.000 1.046 54 Y CB 1.292 39.797 38.460 0.074 0.000 1.303 54 Y HN 0.485 nan 8.280 nan 0.000 0.460 55 Y N 0.885 121.279 120.300 0.156 0.000 2.341 55 Y HA 0.381 4.932 4.550 0.001 0.000 0.337 55 Y C -0.103 175.839 175.900 0.072 0.000 1.014 55 Y CA -1.038 57.076 58.100 0.023 0.000 1.111 55 Y CB 1.979 40.423 38.460 -0.026 0.000 1.194 55 Y HN 0.663 nan 8.280 nan 0.000 0.462 56 E N 4.321 124.578 120.200 0.096 0.000 2.063 56 E HA 0.088 4.438 4.350 0.001 0.000 0.265 56 E C -1.012 175.414 176.600 -0.290 0.000 0.919 56 E CA -0.597 55.665 56.400 -0.230 0.000 0.756 56 E CB 0.929 30.542 29.700 -0.144 0.000 1.120 56 E HN 0.638 nan 8.360 nan 0.000 0.414 57 Q N 3.927 123.545 119.800 -0.303 0.000 2.295 57 Q HA 0.113 4.454 4.340 0.001 0.000 0.259 57 Q C -0.928 174.972 176.000 -0.166 0.000 0.976 57 Q CA -0.069 55.616 55.803 -0.196 0.000 0.923 57 Q CB 0.837 29.496 28.738 -0.132 0.000 1.185 57 Q HN 0.541 nan 8.270 nan 0.000 0.410 58 Q N 3.119 122.898 119.800 -0.035 0.000 2.333 58 Q HA 0.534 4.874 4.340 0.001 0.000 0.267 58 Q C -1.172 174.959 176.000 0.217 0.000 1.012 58 Q CA -0.777 55.120 55.803 0.158 0.000 0.824 58 Q CB 2.334 31.293 28.738 0.369 0.000 1.290 58 Q HN 0.433 nan 8.270 nan 0.000 0.449 59 R N 2.132 122.775 120.500 0.239 0.000 2.621 59 R HA 0.643 4.984 4.340 0.001 0.000 0.284 59 R C -2.128 174.354 176.300 0.304 0.000 0.998 59 R CA -0.400 55.761 56.100 0.101 0.000 0.895 59 R CB 1.106 31.401 30.300 -0.009 0.000 1.195 59 R HN 0.719 nan 8.270 nan 0.000 0.450 60 W N 1.672 122.993 121.300 0.035 0.000 2.988 60 W HA 0.654 5.314 4.660 0.000 0.000 0.355 60 W C -1.746 174.766 176.519 -0.010 0.000 1.233 60 W CA -1.127 56.239 57.345 0.034 0.000 1.176 60 W CB 1.077 30.601 29.460 0.107 0.000 1.477 60 W HN 0.634 nan 8.180 nan 0.000 0.582 61 K N 1.622 122.106 120.400 0.138 0.000 2.535 61 K HA 0.635 4.955 4.320 0.001 0.000 0.250 61 K C -2.006 174.599 176.600 0.009 0.000 0.948 61 K CA -0.566 55.703 56.287 -0.029 0.000 0.796 61 K CB 1.585 34.050 32.500 -0.058 0.000 1.216 61 K HN 0.719 nan 8.250 nan 0.000 0.432 62 L N 4.037 125.226 121.223 -0.057 0.000 2.362 62 L HA 0.360 4.700 4.340 0.001 0.000 0.275 62 L C 0.715 177.534 176.870 -0.085 0.000 0.998 62 L CA -1.095 53.667 54.840 -0.130 0.000 0.820 62 L CB 1.696 43.610 42.059 -0.242 0.000 1.270 62 L HN 0.710 nan 8.230 nan 0.000 0.415 63 N N 0.756 119.415 118.700 -0.069 0.000 2.137 63 N HA -0.178 4.562 4.740 0.001 0.000 0.190 63 N C 1.802 177.316 175.510 0.007 0.000 1.017 63 N CA 1.727 54.761 53.050 -0.026 0.000 0.859 63 N CB -0.045 38.437 38.487 -0.008 0.000 1.002 63 N HN 0.733 nan 8.380 nan 0.000 0.428 64 S N -0.368 115.333 115.700 0.002 0.000 2.507 64 S HA 0.005 4.476 4.470 0.001 0.000 0.235 64 S C 1.522 176.185 174.600 0.105 0.000 0.988 64 S CA 0.501 58.736 58.200 0.060 0.000 0.944 64 S CB -0.264 62.982 63.200 0.077 0.000 0.762 64 S HN 0.269 nan 8.310 nan 0.000 0.526 65 L N 0.250 121.532 121.223 0.099 0.000 2.700 65 L HA 0.406 4.747 4.340 0.001 0.000 0.234 65 L C 0.370 177.399 176.870 0.266 0.000 1.156 65 L CA -0.173 54.785 54.840 0.197 0.000 0.946 65 L CB -0.191 41.969 42.059 0.169 0.000 1.216 65 L HN 0.266 nan 8.230 nan 0.000 0.493 66 M N 0.274 119.970 119.600 0.160 0.000 2.235 66 M HA 0.242 4.722 4.480 0.001 0.000 0.351 66 M C -0.625 175.860 176.300 0.308 0.000 1.178 66 M CA 0.025 55.384 55.300 0.098 0.000 1.143 66 M CB 0.817 33.422 32.600 0.008 0.000 1.530 66 M HN 0.132 nan 8.290 nan 0.000 0.461 67 W N 1.090 122.435 121.300 0.075 0.000 3.047 67 W HA 0.596 5.256 4.660 0.001 0.000 0.341 67 W C -1.619 174.996 176.519 0.160 0.000 1.225 67 W CA -1.011 56.398 57.345 0.106 0.000 1.150 67 W CB 0.527 29.999 29.460 0.021 0.000 1.470 67 W HN 0.387 nan 8.180 nan 0.000 0.578 68 D N 1.627 122.245 120.400 0.363 0.000 2.317 68 D HA 0.338 4.978 4.640 0.001 0.000 0.234 68 D C -1.573 174.932 176.300 0.342 0.000 1.112 68 D CA -2.580 51.538 54.000 0.196 0.000 0.840 68 D CB 1.969 42.865 40.800 0.160 0.000 1.078 68 D HN 0.031 nan 8.370 nan 0.000 0.486 69 P HA -0.117 nan 4.420 nan 0.000 0.217 69 P C 0.840 178.258 177.300 0.197 0.000 1.148 69 P CA 0.778 64.012 63.100 0.223 0.000 0.828 69 P CB 0.291 31.934 31.700 -0.095 0.000 0.783 70 N N -0.392 118.364 118.700 0.092 0.000 2.364 70 N HA -0.137 4.603 4.740 0.001 0.000 0.183 70 N C 1.402 176.915 175.510 0.006 0.000 1.022 70 N CA 0.952 54.026 53.050 0.039 0.000 0.883 70 N CB -0.440 38.051 38.487 0.008 0.000 0.965 70 N HN 0.387 nan 8.380 nan 0.000 0.438 71 E N -0.722 119.486 120.200 0.013 0.000 2.435 71 E HA -0.030 4.321 4.350 0.001 0.000 0.195 71 E C -0.273 175.988 176.600 -0.566 0.000 1.029 71 E CA 0.373 56.619 56.400 -0.257 0.000 0.865 71 E CB 0.212 29.724 29.700 -0.315 0.000 0.833 71 E HN 0.417 nan 8.360 nan 0.000 0.510 72 Y N -0.516 119.810 120.300 0.043 0.000 2.555 72 Y HA 0.280 4.830 4.550 0.000 0.000 0.317 72 Y C 0.750 176.657 175.900 0.013 0.000 0.928 72 Y CA -0.357 57.737 58.100 -0.010 0.000 1.116 72 Y CB 1.210 39.624 38.460 -0.076 0.000 1.169 72 Y HN -0.008 nan 8.280 nan 0.000 0.627 73 G N 1.510 110.356 108.800 0.077 0.000 2.321 73 G HA2 -0.401 3.560 3.960 0.001 0.000 0.287 73 G HA3 -0.401 3.560 3.960 0.001 0.000 0.287 73 G C 0.418 175.372 174.900 0.090 0.000 1.018 73 G CA 0.755 45.893 45.100 0.064 0.000 0.855 73 G HN 0.672 nan 8.290 nan 0.000 0.507 74 N N -2.252 116.514 118.700 0.111 0.000 2.776 74 N HA -0.183 4.557 4.740 0.001 0.000 0.250 74 N C 0.568 176.158 175.510 0.133 0.000 1.112 74 N CA 1.464 54.570 53.050 0.094 0.000 0.733 74 N CB -1.511 37.003 38.487 0.045 0.000 1.097 74 N HN 0.756 nan 8.380 nan 0.000 0.558 75 I N 1.168 121.872 120.570 0.224 0.000 2.598 75 I HA -0.025 4.145 4.170 0.001 0.000 0.284 75 I C 1.860 178.235 176.117 0.431 0.000 1.140 75 I CA 0.691 62.161 61.300 0.283 0.000 1.420 75 I CB 0.708 38.848 38.000 0.233 0.000 1.387 75 I HN 0.202 nan 8.210 nan 0.000 0.553 76 T N 0.050 114.798 114.554 0.323 0.000 2.971 76 T HA 0.234 4.584 4.350 0.001 0.000 0.252 76 T C -0.161 174.785 174.700 0.409 0.000 1.022 76 T CA -0.120 62.132 62.100 0.253 0.000 0.980 76 T CB -0.093 68.836 68.868 0.101 0.000 1.044 76 T HN 0.737 nan 8.240 nan 0.000 0.501 77 D N 0.518 121.204 120.400 0.476 0.000 2.694 77 D HA 0.536 5.176 4.640 0.001 0.000 0.260 77 D C -1.016 175.522 176.300 0.397 0.000 1.250 77 D CA -1.116 53.118 54.000 0.390 0.000 0.763 77 D CB 0.617 41.498 40.800 0.136 0.000 1.311 77 D HN 0.284 nan 8.370 nan 0.000 0.420 78 F N -2.515 117.538 119.950 0.172 0.000 2.686 78 F HA 0.817 5.345 4.527 0.001 0.000 0.311 78 F C -1.285 174.553 175.800 0.063 0.000 1.128 78 F CA -1.258 56.783 58.000 0.069 0.000 0.946 78 F CB 1.385 40.370 39.000 -0.025 0.000 1.336 78 F HN 0.254 nan 8.300 nan 0.000 0.457 79 R N 0.756 121.394 120.500 0.229 0.000 2.474 79 R HA 0.778 5.119 4.340 0.001 0.000 0.295 79 R C -0.870 175.593 176.300 0.271 0.000 0.980 79 R CA -0.590 55.589 56.100 0.132 0.000 0.934 79 R CB 1.835 32.192 30.300 0.095 0.000 1.101 79 R HN 0.910 nan 8.270 nan 0.000 0.469 80 T N 0.105 114.770 114.554 0.185 0.000 2.889 80 T HA 0.253 4.603 4.350 0.001 0.000 0.315 80 T C -0.920 173.826 174.700 0.077 0.000 1.291 80 T CA -0.582 61.646 62.100 0.215 0.000 1.028 80 T CB 1.253 70.388 68.868 0.446 0.000 1.235 80 T HN 0.523 nan 8.240 nan 0.000 0.491 81 S N 1.958 117.683 115.700 0.042 0.000 2.558 81 S HA 0.270 4.741 4.470 0.001 0.000 0.293 81 S C 1.661 176.210 174.600 -0.085 0.000 1.292 81 S CA 0.333 58.524 58.200 -0.015 0.000 1.063 81 S CB 0.178 63.364 63.200 -0.022 0.000 0.831 81 S HN 0.923 nan 8.310 nan 0.000 0.499 82 A N 4.715 127.451 122.820 -0.140 0.000 2.121 82 A HA 0.169 4.490 4.320 0.001 0.000 0.218 82 A C 2.275 179.727 177.584 -0.221 0.000 1.154 82 A CA 1.471 53.329 52.037 -0.297 0.000 0.679 82 A CB -1.054 17.561 19.000 -0.643 0.000 0.795 82 A HN 1.270 nan 8.150 nan 0.000 0.458 83 A N -0.104 122.627 122.820 -0.149 0.000 2.121 83 A HA -0.091 4.230 4.320 0.001 0.000 0.218 83 A C 1.434 178.926 177.584 -0.152 0.000 1.154 83 A CA 1.508 53.472 52.037 -0.123 0.000 0.679 83 A CB -0.306 18.645 19.000 -0.082 0.000 0.795 83 A HN 0.427 nan 8.150 nan 0.000 0.458 84 D N -0.340 119.927 120.400 -0.222 0.000 2.347 84 D HA 0.127 4.767 4.640 0.001 0.000 0.213 84 D C 0.820 176.837 176.300 -0.472 0.000 0.985 84 D CA 0.738 54.485 54.000 -0.421 0.000 0.879 84 D CB 0.007 40.427 40.800 -0.634 0.000 0.919 84 D HN 0.733 nan 8.370 nan 0.000 0.526 85 I N -4.633 115.812 120.570 -0.209 0.000 3.042 85 I HA 0.497 4.667 4.170 0.001 0.000 0.310 85 I C -0.679 175.522 176.117 0.141 0.000 1.117 85 I CA -1.541 59.763 61.300 0.006 0.000 1.003 85 I CB 1.734 39.806 38.000 0.121 0.000 1.228 85 I HN -0.246 nan 8.210 nan 0.000 0.443 86 W N 3.637 125.013 121.300 0.127 0.000 2.181 86 W HA 0.529 5.189 4.660 0.001 0.000 0.335 86 W C -0.370 176.200 176.519 0.085 0.000 1.310 86 W CA 0.689 58.114 57.345 0.133 0.000 1.226 86 W CB 0.919 30.558 29.460 0.299 0.000 1.155 86 W HN 0.776 nan 8.180 nan 0.000 0.565 87 T N 4.603 118.619 114.554 -0.897 0.000 2.900 87 T HA 0.557 4.907 4.350 0.001 0.000 0.295 87 T C -2.651 171.003 174.700 -1.743 0.000 1.044 87 T CA -2.127 59.327 62.100 -1.077 0.000 0.995 87 T CB 1.702 70.267 68.868 -0.504 0.000 1.072 87 T HN 0.329 nan 8.240 nan 0.000 0.473 88 P HA 0.238 nan 4.420 nan 0.000 0.275 88 P C -0.369 176.718 177.300 -0.354 0.000 1.228 88 P CA -0.221 62.332 63.100 -0.913 0.000 0.786 88 P CB 0.583 31.984 31.700 -0.499 0.000 0.927 89 D N 2.328 122.682 120.400 -0.077 0.000 3.085 89 D HA 0.057 4.697 4.640 0.001 0.000 0.243 89 D C 0.164 176.572 176.300 0.180 0.000 1.232 89 D CA -0.263 53.779 54.000 0.071 0.000 0.913 89 D CB -0.548 40.361 40.800 0.183 0.000 1.108 89 D HN 0.075 nan 8.370 nan 0.000 0.468 90 I N 0.785 121.439 120.570 0.140 0.000 2.533 90 I HA 0.197 4.368 4.170 0.001 0.000 0.284 90 I C 0.796 177.067 176.117 0.257 0.000 1.109 90 I CA 0.223 61.653 61.300 0.216 0.000 1.412 90 I CB 0.565 38.667 38.000 0.171 0.000 1.396 90 I HN 0.093 nan 8.210 nan 0.000 0.543 91 T N 4.896 119.643 114.554 0.321 0.000 2.916 91 T HA 0.692 5.043 4.350 0.001 0.000 0.305 91 T C -0.566 174.252 174.700 0.197 0.000 1.119 91 T CA -0.519 61.744 62.100 0.272 0.000 1.008 91 T CB 1.557 70.532 68.868 0.178 0.000 1.129 91 T HN 0.717 nan 8.240 nan 0.000 0.480 92 A N 2.961 125.785 122.820 0.008 0.000 2.440 92 A HA 0.455 4.776 4.320 0.001 0.000 0.251 92 A C 0.267 177.856 177.584 0.008 0.000 1.089 92 A CA -0.063 51.715 52.037 -0.431 0.000 0.779 92 A CB -0.054 18.649 19.000 -0.495 0.000 1.022 92 A HN 0.891 nan 8.150 nan 0.000 0.492 93 Y N 1.284 121.485 120.300 -0.165 0.000 2.523 93 Y HA 0.048 4.598 4.550 0.001 0.000 0.279 93 Y C 1.769 177.677 175.900 0.013 0.000 1.139 93 Y CA 0.725 58.843 58.100 0.031 0.000 1.296 93 Y CB -0.072 38.424 38.460 0.060 0.000 1.045 93 Y HN 0.731 nan 8.280 nan 0.000 0.538 94 S N -1.466 114.294 115.700 0.101 0.000 2.902 94 S HA 0.205 4.675 4.470 0.001 0.000 0.250 94 S C 0.200 174.860 174.600 0.101 0.000 1.046 94 S CA -0.516 57.744 58.200 0.099 0.000 1.069 94 S CB -0.531 62.743 63.200 0.123 0.000 0.967 94 S HN 0.143 nan 8.310 nan 0.000 0.530 95 S N 1.409 117.141 115.700 0.054 0.000 2.579 95 S HA 0.350 4.820 4.470 0.001 0.000 0.275 95 S C 1.014 175.643 174.600 0.049 0.000 1.345 95 S CA 0.360 58.604 58.200 0.074 0.000 1.031 95 S CB 0.888 64.109 63.200 0.035 0.000 0.892 95 S HN 0.650 nan 8.310 nan 0.000 0.529 96 T N -1.131 113.453 114.554 0.051 0.000 3.010 96 T HA 0.384 4.735 4.350 0.001 0.000 0.257 96 T C 0.400 175.105 174.700 0.008 0.000 1.020 96 T CA -0.554 61.557 62.100 0.018 0.000 0.938 96 T CB -0.056 68.815 68.868 0.006 0.000 1.049 96 T HN 0.578 nan 8.240 nan 0.000 0.522 97 R N 1.145 121.654 120.500 0.016 0.000 2.707 97 R HA 0.502 4.842 4.340 0.001 0.000 0.272 97 R C -3.313 172.990 176.300 0.005 0.000 1.011 97 R CA -2.061 54.044 56.100 0.007 0.000 0.893 97 R CB 0.773 31.082 30.300 0.015 0.000 1.233 97 R HN 0.043 nan 8.270 nan 0.000 0.464 98 P HA 0.024 nan 4.420 nan 0.000 0.265 98 P C -0.090 177.217 177.300 0.012 0.000 1.193 98 P CA -0.202 62.891 63.100 -0.012 0.000 0.765 98 P CB 0.422 32.110 31.700 -0.020 0.000 0.823 99 V N 4.183 124.112 119.914 0.026 0.000 2.788 99 V HA -0.093 4.028 4.120 0.001 0.000 0.307 99 V C 0.754 176.861 176.094 0.022 0.000 1.069 99 V CA 0.681 63.011 62.300 0.050 0.000 1.173 99 V CB -0.192 31.683 31.823 0.086 0.000 0.925 99 V HN 0.522 nan 8.190 nan 0.000 0.492 100 Q N 2.723 122.528 119.800 0.008 0.000 2.316 100 Q HA 0.519 4.859 4.340 0.001 0.000 0.264 100 Q C -1.042 174.940 176.000 -0.030 0.000 0.987 100 Q CA -0.657 55.141 55.803 -0.009 0.000 0.852 100 Q CB 2.298 31.029 28.738 -0.011 0.000 1.287 100 Q HN 0.600 nan 8.270 nan 0.000 0.448 101 V N 4.550 124.450 119.914 -0.023 0.000 2.465 101 V HA 0.142 4.262 4.120 0.001 0.000 0.279 101 V C 0.773 176.844 176.094 -0.039 0.000 1.045 101 V CA -0.023 62.257 62.300 -0.034 0.000 0.938 101 V CB 1.087 32.905 31.823 -0.008 0.000 0.986 101 V HN 0.805 nan 8.190 nan 0.000 0.467 102 L N 3.307 124.496 121.223 -0.058 0.000 2.590 102 L HA 0.206 4.546 4.340 0.001 0.000 0.227 102 L C 0.967 177.807 176.870 -0.051 0.000 1.099 102 L CA 0.283 55.094 54.840 -0.049 0.000 0.872 102 L CB 0.416 42.446 42.059 -0.048 0.000 1.088 102 L HN 0.791 nan 8.230 nan 0.000 0.479 103 S N -1.472 114.189 115.700 -0.065 0.000 2.677 103 S HA 0.664 5.135 4.470 0.001 0.000 0.304 103 S C -2.741 171.838 174.600 -0.035 0.000 1.108 103 S CA -1.562 56.593 58.200 -0.074 0.000 0.944 103 S CB 1.498 64.614 63.200 -0.140 0.000 1.127 103 S HN -0.240 nan 8.310 nan 0.000 0.511 104 P HA 0.174 nan 4.420 nan 0.000 0.267 104 P C -1.036 176.303 177.300 0.065 0.000 1.200 104 P CA -0.002 63.107 63.100 0.014 0.000 0.772 104 P CB 0.116 31.820 31.700 0.007 0.000 0.855 105 Q N 2.157 122.024 119.800 0.112 0.000 2.563 105 Q HA 0.462 4.802 4.340 0.001 0.000 0.232 105 Q C -0.545 175.565 176.000 0.182 0.000 1.106 105 Q CA -0.062 55.898 55.803 0.261 0.000 0.913 105 Q CB 0.237 29.128 28.738 0.255 0.000 1.175 105 Q HN 0.423 nan 8.270 nan 0.000 0.540 106 I N 1.005 121.714 120.570 0.231 0.000 2.582 106 I HA 0.657 4.827 4.170 0.001 0.000 0.292 106 I C -0.608 175.613 176.117 0.173 0.000 1.066 106 I CA -0.907 60.463 61.300 0.117 0.000 1.053 106 I CB 2.062 40.107 38.000 0.075 0.000 1.241 106 I HN 0.394 nan 8.210 nan 0.000 0.421 107 A N 5.375 128.224 122.820 0.049 0.000 2.330 107 A HA 0.895 5.215 4.320 0.001 0.000 0.329 107 A C -0.902 176.649 177.584 -0.055 0.000 1.135 107 A CA -0.595 51.456 52.037 0.022 0.000 0.817 107 A CB 1.608 20.538 19.000 -0.116 0.000 1.269 107 A HN 0.413 nan 8.150 nan 0.000 0.469 108 V N 1.441 121.290 119.914 -0.108 0.000 2.384 108 V HA 0.465 4.585 4.120 0.001 0.000 0.287 108 V C -0.421 175.503 176.094 -0.284 0.000 1.020 108 V CA -0.461 61.735 62.300 -0.174 0.000 0.850 108 V CB 1.214 32.969 31.823 -0.114 0.000 0.987 108 V HN 0.613 nan 8.190 nan 0.000 0.436 109 V N 3.901 123.544 119.914 -0.451 0.000 2.513 109 V HA 0.584 4.705 4.120 0.001 0.000 0.299 109 V C 0.266 176.205 176.094 -0.260 0.000 1.035 109 V CA -0.262 61.772 62.300 -0.444 0.000 0.889 109 V CB 2.049 33.481 31.823 -0.651 0.000 0.988 109 V HN 0.936 nan 8.190 nan 0.000 0.440 110 T N 1.940 116.380 114.554 -0.189 0.000 2.918 110 T HA 0.326 4.677 4.350 0.001 0.000 0.286 110 T C 0.972 175.339 174.700 -0.555 0.000 1.026 110 T CA -0.183 61.786 62.100 -0.218 0.000 1.031 110 T CB 1.254 69.969 68.868 -0.255 0.000 1.046 110 T HN 0.986 nan 8.240 nan 0.000 0.479 111 H N 0.439 118.952 119.070 -0.928 0.000 2.518 111 H HA -0.038 4.519 4.556 0.001 0.000 0.289 111 H C 1.356 176.173 175.328 -0.852 0.000 1.051 111 H CA 1.525 56.523 56.048 -1.750 0.000 1.280 111 H CB -0.089 28.738 29.762 -1.559 0.000 1.380 111 H HN 0.526 nan 8.280 nan 0.000 0.566 112 D N -0.091 119.711 120.400 -0.998 0.000 2.349 112 D HA 0.052 4.692 4.640 0.001 0.000 0.224 112 D C 1.671 177.769 176.300 -0.337 0.000 1.029 112 D CA 0.566 54.223 54.000 -0.571 0.000 0.879 112 D CB -0.414 40.072 40.800 -0.523 0.000 0.906 112 D HN 0.648 nan 8.370 nan 0.000 0.528 113 G N -0.418 108.191 108.800 -0.318 0.000 2.175 113 G HA2 -0.254 3.706 3.960 0.001 0.000 0.244 113 G HA3 -0.254 3.706 3.960 0.001 0.000 0.244 113 G C 0.238 175.019 174.900 -0.198 0.000 0.982 113 G CA 0.170 45.172 45.100 -0.164 0.000 0.641 113 G HN 0.418 nan 8.290 nan 0.000 0.527 114 S N -0.448 115.094 115.700 -0.264 0.000 2.565 114 S HA 0.608 5.078 4.470 0.001 0.000 0.276 114 S C 0.317 174.689 174.600 -0.380 0.000 1.326 114 S CA -0.115 57.909 58.200 -0.294 0.000 1.045 114 S CB 2.296 65.342 63.200 -0.257 0.000 0.918 114 S HN 0.805 nan 8.310 nan 0.000 0.505 115 V N 3.715 123.275 119.914 -0.590 0.000 2.735 115 V HA 0.545 4.666 4.120 0.001 0.000 0.310 115 V C -0.408 175.277 176.094 -0.682 0.000 1.061 115 V CA -0.649 61.206 62.300 -0.740 0.000 0.913 115 V CB 1.860 32.923 31.823 -1.268 0.000 1.005 115 V HN 0.903 nan 8.190 nan 0.000 0.428 116 M N 5.228 124.581 119.600 -0.412 0.000 2.259 116 M HA 0.679 5.159 4.480 0.001 0.000 0.304 116 M C -2.359 173.916 176.300 -0.041 0.000 1.019 116 M CA -0.540 54.632 55.300 -0.214 0.000 0.922 116 M CB 1.788 34.303 32.600 -0.140 0.000 1.600 116 M HN 0.678 nan 8.290 nan 0.000 0.433 117 F N 6.929 126.799 119.950 -0.133 0.000 2.557 117 F HA 0.615 5.142 4.527 0.001 0.000 0.316 117 F C -1.795 173.995 175.800 -0.016 0.000 1.141 117 F CA -1.086 56.894 58.000 -0.034 0.000 0.922 117 F CB 1.301 40.367 39.000 0.110 0.000 1.194 117 F HN 0.496 nan 8.300 nan 0.000 0.443 118 I N 8.256 128.584 120.570 -0.403 0.000 2.782 118 I HA 0.235 4.406 4.170 0.001 0.000 0.279 118 I C -2.501 173.309 176.117 -0.511 0.000 1.247 118 I CA -1.590 59.466 61.300 -0.407 0.000 1.062 118 I CB 1.018 38.878 38.000 -0.233 0.000 1.421 118 I HN 0.312 nan 8.210 nan 0.000 0.558 119 P HA 0.207 nan 4.420 nan 0.000 0.276 119 P C -0.217 176.933 177.300 -0.250 0.000 1.235 119 P CA -0.028 62.790 63.100 -0.470 0.000 0.772 119 P CB 1.493 32.899 31.700 -0.490 0.000 0.871 120 A N 4.261 126.962 122.820 -0.199 0.000 2.363 120 A HA 0.404 4.724 4.320 0.001 0.000 0.270 120 A C 0.043 177.533 177.584 -0.158 0.000 1.121 120 A CA -0.227 51.764 52.037 -0.077 0.000 0.800 120 A CB 0.284 19.277 19.000 -0.011 0.000 1.052 120 A HN 0.604 nan 8.150 nan 0.000 0.493 121 Q N 0.522 120.130 119.800 -0.320 0.000 2.389 121 Q HA 0.464 4.804 4.340 0.001 0.000 0.277 121 Q C -0.860 174.878 176.000 -0.437 0.000 1.082 121 Q CA -0.756 54.817 55.803 -0.384 0.000 0.810 121 Q CB 2.927 31.400 28.738 -0.442 0.000 1.374 121 Q HN 0.780 nan 8.270 nan 0.000 0.422 122 R N 1.938 122.318 120.500 -0.199 0.000 2.338 122 R HA 0.556 4.897 4.340 0.001 0.000 0.317 122 R C -1.681 174.630 176.300 0.018 0.000 0.968 122 R CA -0.598 55.449 56.100 -0.089 0.000 0.849 122 R CB 0.820 31.098 30.300 -0.037 0.000 1.128 122 R HN 0.521 nan 8.270 nan 0.000 0.448 123 L N 2.776 124.087 121.223 0.146 0.000 2.385 123 L HA 0.451 4.791 4.340 0.001 0.000 0.273 123 L C -1.194 175.837 176.870 0.269 0.000 0.990 123 L CA -0.035 54.956 54.840 0.252 0.000 0.821 123 L CB 2.402 44.725 42.059 0.441 0.000 1.279 123 L HN 0.532 nan 8.230 nan 0.000 0.412 124 S N 5.194 121.012 115.700 0.197 0.000 2.480 124 S HA 0.765 5.235 4.470 0.001 0.000 0.286 124 S C -0.748 173.989 174.600 0.228 0.000 1.180 124 S CA -0.329 57.966 58.200 0.159 0.000 1.075 124 S CB 0.466 63.700 63.200 0.056 0.000 0.996 124 S HN 0.508 nan 8.310 nan 0.000 0.487 125 F N -0.204 119.743 119.950 -0.005 0.000 2.643 125 F HA 0.670 5.198 4.527 0.001 0.000 0.314 125 F C -0.813 174.976 175.800 -0.018 0.000 1.096 125 F CA -1.656 56.330 58.000 -0.024 0.000 0.953 125 F CB 0.984 39.952 39.000 -0.053 0.000 1.345 125 F HN 0.268 nan 8.300 nan 0.000 0.468 126 M N 3.083 122.667 119.600 -0.027 0.000 2.307 126 M HA 0.332 4.812 4.480 0.001 0.000 0.346 126 M C -0.791 175.388 176.300 -0.201 0.000 1.552 126 M CA 0.142 55.382 55.300 -0.101 0.000 1.116 126 M CB 0.311 32.927 32.600 0.026 0.000 1.889 126 M HN 0.715 nan 8.290 nan 0.000 0.460 127 c N 3.996 122.429 118.600 -0.278 0.000 2.947 127 c HA 0.289 4.859 4.570 0.001 0.000 0.401 127 c C -1.213 172.805 174.090 -0.120 0.000 1.019 127 c CA -0.992 55.207 56.329 -0.216 0.000 1.230 127 c CB 1.374 43.603 42.510 -0.468 0.000 1.644 127 c HN 0.871 nan 8.230 nan 0.000 0.523 128 D N 6.800 127.170 120.400 -0.051 0.000 2.339 128 D HA 0.356 4.997 4.640 0.001 0.000 0.241 128 D C -1.348 174.932 176.300 -0.032 0.000 1.183 128 D CA -1.713 52.265 54.000 -0.037 0.000 0.859 128 D CB 1.505 42.289 40.800 -0.025 0.000 1.067 128 D HN 0.544 nan 8.370 nan 0.000 0.484 129 P HA 0.053 nan 4.420 nan 0.000 0.255 129 P C -0.097 177.153 177.300 -0.084 0.000 1.357 129 P CA -0.254 62.820 63.100 -0.043 0.000 0.839 129 P CB -0.177 31.536 31.700 0.021 0.000 1.356 130 T N 0.804 115.320 114.554 -0.063 0.000 2.905 130 T HA 0.283 4.633 4.350 0.001 0.000 0.299 130 T C 1.524 176.171 174.700 -0.089 0.000 1.024 130 T CA 1.678 63.744 62.100 -0.057 0.000 1.151 130 T CB -0.120 68.724 68.868 -0.040 0.000 0.987 130 T HN 0.398 nan 8.240 nan 0.000 0.535 131 G N 2.133 110.888 108.800 -0.075 0.000 2.194 131 G HA2 -0.288 3.673 3.960 0.001 0.000 0.236 131 G HA3 -0.288 3.673 3.960 0.001 0.000 0.236 131 G C 1.108 175.938 174.900 -0.117 0.000 0.987 131 G CA 0.209 45.255 45.100 -0.090 0.000 0.635 131 G HN 0.690 nan 8.290 nan 0.000 0.520 132 V N 2.202 122.035 119.914 -0.134 0.000 2.594 132 V HA -0.036 4.085 4.120 0.001 0.000 0.253 132 V C 2.078 178.170 176.094 -0.003 0.000 1.069 132 V CA 2.855 65.079 62.300 -0.127 0.000 1.082 132 V CB -0.199 31.590 31.823 -0.056 0.000 0.680 132 V HN 0.677 nan 8.190 nan 0.000 0.469 133 D N -0.023 120.381 120.400 0.007 0.000 2.413 133 D HA 0.083 4.723 4.640 0.001 0.000 0.237 133 D C 0.509 176.807 176.300 -0.003 0.000 1.171 133 D CA 0.646 54.656 54.000 0.016 0.000 0.839 133 D CB -0.170 40.642 40.800 0.020 0.000 0.950 133 D HN 0.587 nan 8.370 nan 0.000 0.499 134 S N -1.837 113.852 115.700 -0.019 0.000 2.632 134 S HA 0.310 4.780 4.470 0.001 0.000 0.289 134 S C 0.838 175.424 174.600 -0.023 0.000 1.115 134 S CA -0.834 57.353 58.200 -0.022 0.000 0.889 134 S CB 2.554 65.736 63.200 -0.031 0.000 1.116 134 S HN -0.034 nan 8.310 nan 0.000 0.486 135 E N 0.549 120.737 120.200 -0.019 0.000 2.118 135 E HA -0.210 4.140 4.350 0.001 0.000 0.195 135 E C 1.751 178.337 176.600 -0.024 0.000 0.992 135 E CA 1.574 57.965 56.400 -0.016 0.000 0.804 135 E CB -0.063 29.630 29.700 -0.013 0.000 0.741 135 E HN 0.769 nan 8.360 nan 0.000 0.458 136 E N 0.691 120.871 120.200 -0.033 0.000 2.285 136 E HA -0.033 4.318 4.350 0.001 0.000 0.194 136 E C 0.955 177.515 176.600 -0.066 0.000 0.997 136 E CA 1.077 57.453 56.400 -0.041 0.000 0.845 136 E CB -0.003 29.675 29.700 -0.037 0.000 0.782 136 E HN 0.257 nan 8.360 nan 0.000 0.491 137 G N 0.701 109.449 108.800 -0.088 0.000 2.741 137 G HA2 -0.051 3.910 3.960 0.001 0.000 0.222 137 G HA3 -0.051 3.910 3.960 0.001 0.000 0.222 137 G C -0.231 174.527 174.900 -0.237 0.000 1.364 137 G CA 0.140 45.143 45.100 -0.163 0.000 0.866 137 G HN 0.747 nan 8.290 nan 0.000 0.555 138 A N -1.192 121.351 122.820 -0.462 0.000 2.311 138 A HA 0.955 5.276 4.320 0.001 0.000 0.334 138 A C 0.216 177.558 177.584 -0.404 0.000 1.139 138 A CA 0.589 52.325 52.037 -0.501 0.000 0.830 138 A CB 1.689 20.221 19.000 -0.780 0.000 1.234 138 A HN 1.645 nan 8.150 nan 0.000 0.483 139 T N 0.372 114.829 114.554 -0.162 0.000 2.881 139 T HA 0.557 4.907 4.350 0.001 0.000 0.290 139 T C -0.932 173.831 174.700 0.106 0.000 1.000 139 T CA -0.197 61.910 62.100 0.012 0.000 0.978 139 T CB 0.812 69.684 68.868 0.007 0.000 0.997 139 T HN 0.765 nan 8.240 nan 0.000 0.443 140 c N 2.064 120.806 118.600 0.237 0.000 3.080 140 c HA 1.018 5.588 4.570 0.001 0.000 0.307 140 c C -0.411 173.815 174.090 0.226 0.000 1.311 140 c CA -0.543 55.942 56.329 0.260 0.000 1.533 140 c CB 1.516 44.248 42.510 0.371 0.000 1.970 140 c HN 1.092 nan 8.230 nan 0.000 0.467 141 A N 0.543 123.498 122.820 0.225 0.000 2.549 141 A HA 0.877 5.197 4.320 0.001 0.000 0.297 141 A C -1.572 176.025 177.584 0.022 0.000 1.061 141 A CA -0.451 51.632 52.037 0.076 0.000 0.690 141 A CB 1.637 20.664 19.000 0.044 0.000 1.287 141 A HN 1.535 nan 8.150 nan 0.000 0.402 142 V N 1.826 121.615 119.914 -0.208 0.000 2.777 142 V HA 0.553 4.673 4.120 0.001 0.000 0.306 142 V C -1.206 174.650 176.094 -0.397 0.000 1.112 142 V CA -0.744 61.334 62.300 -0.370 0.000 0.917 142 V CB 2.016 33.334 31.823 -0.842 0.000 1.018 142 V HN 0.915 nan 8.190 nan 0.000 0.426 143 K N 5.759 125.947 120.400 -0.353 0.000 2.172 143 K HA 0.604 4.925 4.320 0.001 0.000 0.276 143 K C -1.465 174.711 176.600 -0.707 0.000 1.013 143 K CA -0.074 56.002 56.287 -0.352 0.000 0.913 143 K CB 1.426 33.812 32.500 -0.191 0.000 1.055 143 K HN 0.544 nan 8.250 nan 0.000 0.461 144 F N 0.552 120.260 119.950 -0.404 0.000 2.507 144 F HA 0.591 5.118 4.527 0.001 0.000 0.325 144 F C 0.714 176.298 175.800 -0.361 0.000 1.116 144 F CA -0.380 57.418 58.000 -0.336 0.000 0.930 144 F CB 2.428 41.421 39.000 -0.011 0.000 1.146 144 F HN 0.663 nan 8.300 nan 0.000 0.447 145 G N 0.402 109.082 108.800 -0.200 0.000 2.550 145 G HA2 0.368 4.329 3.960 0.001 0.000 0.293 145 G HA3 0.368 4.329 3.960 0.001 0.000 0.293 145 G C -1.500 173.632 174.900 0.388 0.000 1.402 145 G CA -0.917 44.243 45.100 0.100 0.000 0.784 145 G HN 0.562 nan 8.290 nan 0.000 0.482 146 S N -0.482 115.474 115.700 0.426 0.000 2.552 146 S HA 0.038 4.509 4.470 0.001 0.000 0.289 146 S C 1.086 176.038 174.600 0.586 0.000 1.304 146 S CA 0.090 58.581 58.200 0.485 0.000 1.063 146 S CB 0.153 63.641 63.200 0.480 0.000 0.848 146 S HN 0.548 nan 8.310 nan 0.000 0.499 147 W N 4.381 125.843 121.300 0.269 0.000 2.409 147 W HA -0.041 4.619 4.660 0.000 0.000 0.299 147 W C 1.478 178.041 176.519 0.073 0.000 1.203 147 W CA 1.574 58.978 57.345 0.098 0.000 1.298 147 W CB -0.049 29.433 29.460 0.037 0.000 1.127 147 W HN 0.729 nan 8.180 nan 0.000 0.528 148 V N -3.188 116.820 119.914 0.158 0.000 3.645 148 V HA 0.238 4.358 4.120 0.001 0.000 0.275 148 V C -0.522 175.547 176.094 -0.042 0.000 1.356 148 V CA -0.092 62.186 62.300 -0.037 0.000 1.051 148 V CB -0.871 30.854 31.823 -0.163 0.000 0.828 148 V HN -0.025 nan 8.190 nan 0.000 0.441 149 Y N 2.621 123.054 120.300 0.222 0.000 2.328 149 Y HA 0.698 5.248 4.550 0.000 0.000 0.337 149 Y C 1.107 176.962 175.900 -0.076 0.000 1.008 149 Y CA -0.090 58.067 58.100 0.095 0.000 1.129 149 Y CB 1.593 40.130 38.460 0.128 0.000 1.185 149 Y HN 0.311 nan 8.280 nan 0.000 0.476 150 S N 0.920 116.529 115.700 -0.152 0.000 2.641 150 S HA 0.285 4.755 4.470 0.001 0.000 0.261 150 S C 1.542 175.992 174.600 -0.250 0.000 1.257 150 S CA -0.227 57.633 58.200 -0.566 0.000 0.983 150 S CB 0.864 63.792 63.200 -0.453 0.000 0.990 150 S HN 0.907 nan 8.310 nan 0.000 0.572 151 G N -0.585 107.986 108.800 -0.381 0.000 2.559 151 G HA2 -0.016 3.945 3.960 0.001 0.000 0.216 151 G HA3 -0.016 3.945 3.960 0.001 0.000 0.216 151 G C 0.603 175.300 174.900 -0.338 0.000 1.126 151 G CA 0.177 45.074 45.100 -0.338 0.000 0.778 151 G HN 0.605 nan 8.290 nan 0.000 0.543 152 F N 0.338 120.251 119.950 -0.061 0.000 2.661 152 F HA 0.241 4.768 4.527 0.001 0.000 0.298 152 F C 2.324 178.113 175.800 -0.017 0.000 1.137 152 F CA 0.641 58.621 58.000 -0.032 0.000 1.454 152 F CB 0.332 39.311 39.000 -0.035 0.000 1.103 152 F HN 0.193 nan 8.300 nan 0.000 0.577 153 E N -0.655 119.622 120.200 0.130 0.000 2.288 153 E HA 0.296 4.646 4.350 0.001 0.000 0.200 153 E C 0.189 176.774 176.600 -0.024 0.000 0.880 153 E CA 0.348 56.790 56.400 0.070 0.000 0.971 153 E CB 0.842 30.648 29.700 0.176 0.000 0.954 153 E HN 0.066 nan 8.360 nan 0.000 0.489 154 I N 1.706 122.282 120.570 0.010 0.000 2.410 154 I HA 0.283 4.454 4.170 0.001 0.000 0.286 154 I C -1.029 175.104 176.117 0.026 0.000 1.009 154 I CA -0.848 60.461 61.300 0.014 0.000 1.111 154 I CB 1.656 39.698 38.000 0.070 0.000 1.262 154 I HN -0.016 nan 8.210 nan 0.000 0.443 155 D N 6.565 126.978 120.400 0.022 0.000 2.217 155 D HA 0.682 5.322 4.640 0.001 0.000 0.248 155 D C -0.962 175.367 176.300 0.050 0.000 1.008 155 D CA -0.149 53.862 54.000 0.019 0.000 0.914 155 D CB 1.698 42.502 40.800 0.006 0.000 1.182 155 D HN 0.282 nan 8.370 nan 0.000 0.451 156 L N 1.562 122.816 121.223 0.051 0.000 2.341 156 L HA 0.600 4.940 4.340 0.001 0.000 0.267 156 L C -0.047 176.852 176.870 0.049 0.000 1.009 156 L CA -0.952 53.926 54.840 0.063 0.000 0.819 156 L CB 1.925 44.031 42.059 0.078 0.000 1.323 156 L HN 0.430 nan 8.230 nan 0.000 0.425 157 K N -0.405 120.024 120.400 0.049 0.000 2.533 157 K HA 0.783 5.104 4.320 0.001 0.000 0.272 157 K C -1.177 175.442 176.600 0.033 0.000 0.985 157 K CA -0.719 55.590 56.287 0.037 0.000 0.876 157 K CB 2.287 34.806 32.500 0.032 0.000 1.452 157 K HN 0.594 nan 8.250 nan 0.000 0.439 158 T N -2.005 112.566 114.554 0.027 0.000 2.942 158 T HA 0.324 4.674 4.350 0.001 0.000 0.289 158 T C -0.176 174.533 174.700 0.014 0.000 1.044 158 T CA -0.709 61.403 62.100 0.021 0.000 1.023 158 T CB 1.521 70.408 68.868 0.032 0.000 1.123 158 T HN 0.523 nan 8.240 nan 0.000 0.512 159 D N 0.194 120.598 120.400 0.007 0.000 2.305 159 D HA 0.167 4.808 4.640 0.001 0.000 0.206 159 D C 0.716 177.021 176.300 0.008 0.000 0.974 159 D CA 0.929 54.932 54.000 0.005 0.000 0.871 159 D CB 0.635 41.434 40.800 -0.002 0.000 0.947 159 D HN 0.695 nan 8.370 nan 0.000 0.516 160 T N -0.935 113.627 114.554 0.013 0.000 2.853 160 T HA 0.179 4.529 4.350 0.001 0.000 0.311 160 T C -1.156 173.557 174.700 0.022 0.000 1.307 160 T CA -0.646 61.463 62.100 0.015 0.000 1.019 160 T CB 1.644 70.520 68.868 0.013 0.000 1.264 160 T HN -0.388 nan 8.240 nan 0.000 0.497 161 D N 1.462 121.873 120.400 0.020 0.000 2.340 161 D HA 0.154 4.795 4.640 0.001 0.000 0.217 161 D C 0.079 176.390 176.300 0.019 0.000 1.081 161 D CA 0.229 54.242 54.000 0.022 0.000 0.842 161 D CB 0.455 41.266 40.800 0.018 0.000 0.934 161 D HN 0.334 nan 8.370 nan 0.000 0.511 162 Q N 0.956 120.767 119.800 0.018 0.000 2.322 162 Q HA 0.220 4.560 4.340 0.001 0.000 0.256 162 Q C 0.026 176.040 176.000 0.025 0.000 0.960 162 Q CA -0.443 55.369 55.803 0.016 0.000 0.934 162 Q CB 1.971 30.716 28.738 0.012 0.000 1.200 162 Q HN -0.056 nan 8.270 nan 0.000 0.435 163 V N 2.685 122.613 119.914 0.024 0.000 2.694 163 V HA -0.120 4.000 4.120 0.001 0.000 0.306 163 V C 0.593 176.708 176.094 0.035 0.000 1.054 163 V CA 0.017 62.340 62.300 0.040 0.000 1.161 163 V CB 0.508 32.341 31.823 0.017 0.000 0.916 163 V HN 0.646 nan 8.190 nan 0.000 0.490 164 D N 4.387 124.817 120.400 0.049 0.000 2.346 164 D HA 0.128 4.768 4.640 0.001 0.000 0.260 164 D C 0.462 176.793 176.300 0.051 0.000 1.252 164 D CA 0.261 54.288 54.000 0.044 0.000 0.895 164 D CB 0.577 41.406 40.800 0.047 0.000 1.097 164 D HN 0.461 nan 8.370 nan 0.000 0.489 165 L N 2.952 124.203 121.223 0.047 0.000 2.769 165 L HA 0.062 4.402 4.340 0.001 0.000 0.240 165 L C 1.955 178.880 176.870 0.093 0.000 1.163 165 L CA -0.065 54.816 54.840 0.069 0.000 0.962 165 L CB 0.015 42.083 42.059 0.015 0.000 1.258 165 L HN 0.382 nan 8.230 nan 0.000 0.513 166 S N -2.082 113.658 115.700 0.067 0.000 2.481 166 S HA -0.053 4.417 4.470 0.001 0.000 0.231 166 S C 1.525 176.167 174.600 0.070 0.000 0.996 166 S CA 0.745 58.983 58.200 0.063 0.000 0.942 166 S CB -0.007 63.222 63.200 0.049 0.000 0.768 166 S HN 0.274 nan 8.310 nan 0.000 0.520 167 S N 0.042 115.781 115.700 0.065 0.000 2.593 167 S HA 0.326 4.797 4.470 0.001 0.000 0.236 167 S C -0.265 174.363 174.600 0.046 0.000 0.991 167 S CA -0.723 57.497 58.200 0.033 0.000 0.963 167 S CB -0.219 62.953 63.200 -0.046 0.000 0.865 167 S HN 0.637 nan 8.310 nan 0.000 0.488 168 Y N 2.660 122.965 120.300 0.009 0.000 2.526 168 Y HA 0.151 4.702 4.550 0.001 0.000 0.330 168 Y C 0.074 176.033 175.900 0.098 0.000 1.156 168 Y CA -0.805 57.320 58.100 0.041 0.000 1.419 168 Y CB 0.133 38.614 38.460 0.034 0.000 1.250 168 Y HN 0.277 nan 8.280 nan 0.000 0.540 169 Y N 6.294 126.236 120.300 -0.597 0.000 2.677 169 Y HA 0.218 4.769 4.550 0.001 0.000 0.335 169 Y C 0.926 176.745 175.900 -0.134 0.000 1.162 169 Y CA -0.461 57.441 58.100 -0.330 0.000 1.483 169 Y CB 0.567 38.803 38.460 -0.375 0.000 1.209 169 Y HN 0.784 nan 8.280 nan 0.000 0.528 170 A N 3.604 126.274 122.820 -0.250 0.000 2.067 170 A HA -0.075 4.246 4.320 0.001 0.000 0.219 170 A C 1.721 179.056 177.584 -0.415 0.000 1.158 170 A CA 1.613 53.523 52.037 -0.213 0.000 0.661 170 A CB -0.281 18.657 19.000 -0.105 0.000 0.801 170 A HN 0.632 nan 8.150 nan 0.000 0.452 171 S N -0.339 114.754 115.700 -1.013 0.000 2.601 171 S HA 0.223 4.693 4.470 0.001 0.000 0.244 171 S C 0.571 174.748 174.600 -0.705 0.000 1.001 171 S CA -0.004 57.733 58.200 -0.771 0.000 0.984 171 S CB -0.112 62.745 63.200 -0.572 0.000 0.842 171 S HN 0.529 nan 8.310 nan 0.000 0.474 172 S N 1.720 117.066 115.700 -0.590 0.000 2.560 172 S HA 0.057 4.528 4.470 0.001 0.000 0.276 172 S C 1.387 175.974 174.600 -0.022 0.000 1.350 172 S CA -0.058 58.125 58.200 -0.028 0.000 1.024 172 S CB 0.409 63.687 63.200 0.130 0.000 0.864 172 S HN 0.211 nan 8.310 nan 0.000 0.536 173 K N 1.735 122.119 120.400 -0.027 0.000 2.365 173 K HA 0.007 4.328 4.320 0.001 0.000 0.199 173 K C -0.411 175.883 176.600 -0.509 0.000 1.045 173 K CA 1.009 57.116 56.287 -0.300 0.000 0.962 173 K CB -0.219 32.010 32.500 -0.452 0.000 0.759 173 K HN 0.638 nan 8.250 nan 0.000 0.469 174 Y N 1.226 121.635 120.300 0.182 0.000 2.376 174 Y HA 0.184 4.735 4.550 0.001 0.000 0.340 174 Y C 0.243 176.288 175.900 0.243 0.000 0.965 174 Y CA -1.519 56.721 58.100 0.233 0.000 1.078 174 Y CB 1.323 39.962 38.460 0.299 0.000 1.193 174 Y HN -0.015 nan 8.280 nan 0.000 0.452 175 E N 2.938 123.306 120.200 0.280 0.000 2.231 175 E HA 0.462 4.812 4.350 0.001 0.000 0.277 175 E C -1.026 175.622 176.600 0.079 0.000 0.999 175 E CA -0.743 55.744 56.400 0.145 0.000 0.827 175 E CB 1.284 31.032 29.700 0.080 0.000 1.101 175 E HN 0.399 nan 8.360 nan 0.000 0.393 176 I N 4.566 125.050 120.570 -0.143 0.000 2.352 176 I HA 0.034 4.204 4.170 0.001 0.000 0.290 176 I C 1.059 177.138 176.117 -0.063 0.000 1.036 176 I CA -0.285 60.925 61.300 -0.151 0.000 1.336 176 I CB 0.720 38.474 38.000 -0.410 0.000 1.407 176 I HN 0.810 nan 8.210 nan 0.000 0.497 177 L N 4.476 125.701 121.223 0.002 0.000 2.168 177 L HA 0.043 4.383 4.340 0.001 0.000 0.203 177 L C 0.750 177.614 176.870 -0.011 0.000 1.078 177 L CA 0.675 55.514 54.840 -0.002 0.000 0.780 177 L CB -0.210 41.854 42.059 0.009 0.000 0.939 177 L HN 0.783 nan 8.230 nan 0.000 0.451 178 S N -1.194 114.504 115.700 -0.004 0.000 2.547 178 S HA 0.790 5.261 4.470 0.001 0.000 0.270 178 S C -1.011 173.583 174.600 -0.010 0.000 1.150 178 S CA -0.467 57.727 58.200 -0.010 0.000 0.850 178 S CB 2.477 65.677 63.200 -0.001 0.000 1.118 178 S HN 0.097 nan 8.310 nan 0.000 0.461 179 A N 1.585 124.393 122.820 -0.021 0.000 2.442 179 A HA 0.809 5.130 4.320 0.001 0.000 0.284 179 A C -0.246 177.325 177.584 -0.021 0.000 1.058 179 A CA -0.356 51.664 52.037 -0.027 0.000 0.738 179 A CB 0.957 19.930 19.000 -0.046 0.000 1.242 179 A HN 1.649 nan 8.150 nan 0.000 0.421 180 T N -0.053 114.487 114.554 -0.024 0.000 2.908 180 T HA 0.764 5.115 4.350 0.001 0.000 0.290 180 T C -0.698 173.987 174.700 -0.025 0.000 1.034 180 T CA -0.676 61.416 62.100 -0.014 0.000 1.010 180 T CB 1.631 70.496 68.868 -0.005 0.000 1.068 180 T HN 0.933 nan 8.240 nan 0.000 0.481 181 Q N 0.682 120.484 119.800 0.003 0.000 2.290 181 Q HA 0.599 4.939 4.340 0.001 0.000 0.269 181 Q C -1.552 174.469 176.000 0.035 0.000 1.016 181 Q CA -0.868 54.947 55.803 0.021 0.000 0.754 181 Q CB 1.776 30.570 28.738 0.093 0.000 1.247 181 Q HN 0.606 nan 8.270 nan 0.000 0.451 182 T N 2.253 116.824 114.554 0.029 0.000 2.881 182 T HA 0.345 4.695 4.350 0.001 0.000 0.291 182 T C -0.638 174.084 174.700 0.037 0.000 0.990 182 T CA -0.690 61.427 62.100 0.029 0.000 0.976 182 T CB 1.466 70.344 68.868 0.017 0.000 0.970 182 T HN 0.565 nan 8.240 nan 0.000 0.438 183 R N 2.875 123.399 120.500 0.039 0.000 2.522 183 R HA 0.166 4.507 4.340 0.001 0.000 0.284 183 R C -0.462 175.858 176.300 0.034 0.000 1.032 183 R CA 0.387 56.511 56.100 0.041 0.000 1.049 183 R CB 0.395 30.717 30.300 0.036 0.000 0.956 183 R HN 0.632 nan 8.270 nan 0.000 0.422 184 Q N 2.403 122.225 119.800 0.038 0.000 2.394 184 Q HA 0.384 4.725 4.340 0.001 0.000 0.273 184 Q C -1.309 174.708 176.000 0.028 0.000 1.089 184 Q CA -1.096 54.727 55.803 0.033 0.000 0.812 184 Q CB 3.011 31.770 28.738 0.036 0.000 1.353 184 Q HN 0.356 nan 8.270 nan 0.000 0.438 185 V N 2.174 122.096 119.914 0.013 0.000 2.350 185 V HA 0.242 4.362 4.120 0.001 0.000 0.276 185 V C -0.594 175.461 176.094 -0.065 0.000 1.028 185 V CA -0.537 61.740 62.300 -0.039 0.000 0.860 185 V CB 1.226 33.030 31.823 -0.032 0.000 0.990 185 V HN 0.642 nan 8.190 nan 0.000 0.453 186 Q N 3.672 123.404 119.800 -0.113 0.000 2.325 186 Q HA 0.387 4.727 4.340 0.001 0.000 0.262 186 Q C -0.725 175.072 176.000 -0.338 0.000 0.968 186 Q CA -0.231 55.473 55.803 -0.165 0.000 0.877 186 Q CB 0.873 29.577 28.738 -0.056 0.000 1.253 186 Q HN 0.739 nan 8.270 nan 0.000 0.448 187 H N 4.157 123.102 119.070 -0.208 0.000 2.556 187 H HA 0.221 4.778 4.556 0.001 0.000 0.310 187 H C -0.937 174.228 175.328 -0.271 0.000 1.057 187 H CA -0.200 55.771 56.048 -0.128 0.000 1.264 187 H CB 0.592 30.317 29.762 -0.063 0.000 1.404 187 H HN 0.634 nan 8.280 nan 0.000 0.462 188 Y N 0.727 121.097 120.300 0.117 0.000 2.360 188 Y HA -0.004 4.546 4.550 0.001 0.000 0.337 188 Y C 1.645 177.574 175.900 0.048 0.000 1.039 188 Y CA -0.642 57.483 58.100 0.040 0.000 1.109 188 Y CB 1.609 40.039 38.460 -0.051 0.000 1.201 188 Y HN 0.605 nan 8.280 nan 0.000 0.458 189 S N -1.002 114.799 115.700 0.169 0.000 2.537 189 S HA -0.180 4.290 4.470 0.001 0.000 0.240 189 S C 1.563 176.214 174.600 0.085 0.000 0.981 189 S CA 0.903 59.165 58.200 0.103 0.000 0.948 189 S CB -1.047 62.194 63.200 0.067 0.000 0.759 189 S HN 0.879 nan 8.310 nan 0.000 0.531 190 C N -0.461 118.891 119.300 0.087 0.000 2.485 190 C HA 0.475 4.936 4.460 0.001 0.000 0.277 190 C C 0.963 175.983 174.990 0.050 0.000 1.376 190 C CA -1.122 57.917 59.018 0.036 0.000 1.759 190 C CB -1.602 26.119 27.740 -0.033 0.000 1.970 190 C HN 0.586 nan 8.230 nan 0.000 0.509 191 C N 1.759 121.122 119.300 0.105 0.000 2.535 191 C HA 0.504 4.965 4.460 0.001 0.000 0.319 191 C C -1.062 174.020 174.990 0.153 0.000 1.171 191 C CA -0.558 58.538 59.018 0.131 0.000 1.394 191 C CB 1.582 29.448 27.740 0.210 0.000 1.990 191 C HN 0.388 nan 8.230 nan 0.000 0.466 192 P HA -0.020 nan 4.420 nan 0.000 0.225 192 P C 0.073 177.471 177.300 0.164 0.000 1.156 192 P CA 1.077 64.255 63.100 0.130 0.000 0.787 192 P CB 0.559 32.316 31.700 0.095 0.000 0.802 193 E N 1.647 121.934 120.200 0.145 0.000 2.216 193 E HA 0.298 4.648 4.350 0.001 0.000 0.279 193 E C -2.242 174.336 176.600 -0.037 0.000 0.997 193 E CA -2.374 54.101 56.400 0.125 0.000 0.817 193 E CB 0.984 30.782 29.700 0.162 0.000 1.096 193 E HN 0.211 nan 8.360 nan 0.000 0.393 194 P HA 0.106 nan 4.420 nan 0.000 0.276 194 P C -1.288 175.830 177.300 -0.304 0.000 1.244 194 P CA -0.195 62.733 63.100 -0.288 0.000 0.801 194 P CB 0.639 31.945 31.700 -0.656 0.000 1.006 195 Y N 0.286 120.554 120.300 -0.053 0.000 2.420 195 Y HA 0.340 4.890 4.550 0.001 0.000 0.334 195 Y C 0.767 176.697 175.900 0.051 0.000 1.094 195 Y CA -0.813 57.323 58.100 0.059 0.000 1.126 195 Y CB 1.140 39.718 38.460 0.196 0.000 1.217 195 Y HN 0.119 nan 8.280 nan 0.000 0.462 196 I N 2.848 123.519 120.570 0.169 0.000 2.428 196 I HA 0.271 4.442 4.170 0.001 0.000 0.296 196 I C -0.379 175.850 176.117 0.186 0.000 0.985 196 I CA -0.827 60.542 61.300 0.116 0.000 1.260 196 I CB 0.972 39.001 38.000 0.049 0.000 1.389 196 I HN 0.723 nan 8.210 nan 0.000 0.484 197 D N 3.863 124.340 120.400 0.128 0.000 2.552 197 D HA 0.566 5.207 4.640 0.001 0.000 0.239 197 D C -1.233 175.105 176.300 0.063 0.000 1.139 197 D CA -0.633 53.406 54.000 0.064 0.000 0.914 197 D CB 1.915 42.702 40.800 -0.022 0.000 1.461 197 D HN 0.116 nan 8.370 nan 0.000 0.462 198 V N 1.249 121.213 119.914 0.084 0.000 2.370 198 V HA 0.406 4.527 4.120 0.001 0.000 0.283 198 V C -0.457 175.686 176.094 0.082 0.000 1.023 198 V CA -0.825 61.541 62.300 0.110 0.000 0.857 198 V CB 0.940 32.877 31.823 0.188 0.000 0.985 198 V HN 0.618 nan 8.190 nan 0.000 0.443 199 N N 4.169 122.886 118.700 0.029 0.000 2.414 199 N HA 0.359 5.099 4.740 0.001 0.000 0.256 199 N C -0.916 174.561 175.510 -0.054 0.000 1.029 199 N CA -0.384 52.655 53.050 -0.018 0.000 0.948 199 N CB 1.229 39.711 38.487 -0.009 0.000 1.102 199 N HN 0.587 nan 8.380 nan 0.000 0.496 200 L N 5.121 126.269 121.223 -0.125 0.000 2.257 200 L HA 0.518 4.859 4.340 0.001 0.000 0.290 200 L C -1.254 175.527 176.870 -0.149 0.000 1.044 200 L CA -0.441 54.269 54.840 -0.217 0.000 0.810 200 L CB 0.903 42.697 42.059 -0.442 0.000 1.193 200 L HN 0.282 nan 8.230 nan 0.000 0.425 201 V N 6.114 125.976 119.914 -0.086 0.000 2.444 201 V HA 0.551 4.672 4.120 0.001 0.000 0.294 201 V C -0.502 175.590 176.094 -0.002 0.000 1.022 201 V CA -0.634 61.652 62.300 -0.023 0.000 0.850 201 V CB 1.788 33.610 31.823 -0.002 0.000 0.992 201 V HN 0.502 nan 8.190 nan 0.000 0.426 202 V N 5.298 125.245 119.914 0.056 0.000 2.531 202 V HA 0.495 4.616 4.120 0.001 0.000 0.301 202 V C -0.225 176.012 176.094 0.237 0.000 1.034 202 V CA -0.954 61.406 62.300 0.100 0.000 0.865 202 V CB 1.976 33.832 31.823 0.055 0.000 0.995 202 V HN 0.811 nan 8.190 nan 0.000 0.424 203 K N 5.516 126.024 120.400 0.180 0.000 2.235 203 K HA 0.789 5.109 4.320 0.001 0.000 0.266 203 K C -1.050 175.682 176.600 0.219 0.000 0.980 203 K CA -0.340 56.037 56.287 0.149 0.000 0.849 203 K CB 1.878 34.404 32.500 0.043 0.000 1.098 203 K HN 0.655 nan 8.250 nan 0.000 0.445 204 F N -0.258 119.689 119.950 -0.004 0.000 2.668 204 F HA 0.639 5.166 4.527 0.001 0.000 0.309 204 F C -1.215 174.622 175.800 0.062 0.000 1.117 204 F CA -1.334 56.678 58.000 0.019 0.000 0.951 204 F CB 1.460 40.472 39.000 0.020 0.000 1.323 204 F HN 0.481 nan 8.300 nan 0.000 0.451 205 R N 0.356 120.976 120.500 0.200 0.000 2.710 205 R HA 0.460 4.800 4.340 0.001 0.000 0.270 205 R C -1.683 174.789 176.300 0.287 0.000 1.021 205 R CA -1.001 55.175 56.100 0.127 0.000 0.889 205 R CB 1.804 32.121 30.300 0.028 0.000 1.243 205 R HN 0.789 nan 8.270 nan 0.000 0.464 206 E N 1.940 122.278 120.200 0.231 0.000 2.529 206 E HA -0.035 4.316 4.350 0.001 0.000 0.259 206 E C -0.317 176.298 176.600 0.025 0.000 0.966 206 E CA 0.257 56.703 56.400 0.077 0.000 0.937 206 E CB 0.685 30.402 29.700 0.028 0.000 0.923 206 E HN 0.224 nan 8.360 nan 0.000 0.468 207 R N 2.198 122.680 120.500 -0.029 0.000 2.679 207 R HA 0.007 4.347 4.340 0.001 0.000 0.268 207 R C 0.213 176.500 176.300 -0.021 0.000 1.044 207 R CA -0.303 55.789 56.100 -0.014 0.000 1.105 207 R CB 0.470 30.750 30.300 -0.034 0.000 0.989 207 R HN 0.358 nan 8.270 nan 0.000 0.447 208 R N 0.000 120.493 120.500 -0.011 0.000 2.786 208 R HA 0.000 4.340 4.340 0.001 0.000 0.208 208 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 208 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535