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 1m5e_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.616 176.600 0.026 0.000 0.988 4 K CA 0.000 56.295 56.287 0.013 0.000 0.838 4 K CB 0.000 32.514 32.500 0.024 0.000 1.064 5 T N 1.979 116.551 114.554 0.030 0.000 2.814 5 T HA 0.223 4.573 4.350 0.001 0.000 0.297 5 T C -0.156 174.564 174.700 0.033 0.000 0.956 5 T CA -0.192 61.941 62.100 0.055 0.000 1.123 5 T CB 1.317 70.210 68.868 0.042 0.000 0.902 5 T HN -0.007 nan 8.240 nan 0.000 0.528 6 V N 5.125 125.067 119.914 0.047 0.000 2.521 6 V HA 0.086 4.206 4.120 0.001 0.000 0.286 6 V C 0.496 176.609 176.094 0.031 0.000 1.034 6 V CA -0.421 61.847 62.300 -0.054 0.000 1.045 6 V CB 0.871 32.514 31.823 -0.300 0.000 0.974 6 V HN 0.641 nan 8.190 nan 0.000 0.480 7 V N 6.720 126.625 119.914 -0.015 0.000 2.389 7 V HA 0.209 4.329 4.120 0.001 0.000 0.264 7 V C 0.149 176.241 176.094 -0.002 0.000 1.049 7 V CA -0.290 62.016 62.300 0.010 0.000 0.932 7 V CB 1.332 33.150 31.823 -0.009 0.000 1.011 7 V HN 0.617 nan 8.190 nan 0.000 0.475 8 V N 4.491 124.432 119.914 0.046 0.000 2.383 8 V HA 0.320 4.440 4.120 0.001 0.000 0.275 8 V C 0.523 176.608 176.094 -0.016 0.000 1.036 8 V CA -0.180 62.131 62.300 0.018 0.000 0.889 8 V CB 1.659 33.530 31.823 0.080 0.000 0.985 8 V HN 0.898 nan 8.190 nan 0.000 0.459 9 T N 3.954 118.478 114.554 -0.050 0.000 2.837 9 T HA 0.586 4.937 4.350 0.001 0.000 0.285 9 T C -0.184 174.461 174.700 -0.091 0.000 0.984 9 T CA 0.100 62.158 62.100 -0.069 0.000 1.049 9 T CB 1.217 70.042 68.868 -0.071 0.000 0.947 9 T HN 0.927 nan 8.240 nan 0.000 0.472 10 T N 3.557 118.036 114.554 -0.124 0.000 2.681 10 T HA 0.695 5.045 4.350 0.001 0.000 0.296 10 T C -1.691 172.892 174.700 -0.194 0.000 1.157 10 T CA -0.686 61.324 62.100 -0.150 0.000 1.025 10 T CB 1.161 69.939 68.868 -0.151 0.000 1.441 10 T HN 0.686 nan 8.240 nan 0.000 0.504 11 I N 1.239 121.683 120.570 -0.211 0.000 2.769 11 I HA 0.537 4.707 4.170 0.001 0.000 0.298 11 I C -1.232 174.782 176.117 -0.172 0.000 1.128 11 I CA -1.316 59.844 61.300 -0.234 0.000 1.031 11 I CB 1.804 39.566 38.000 -0.396 0.000 1.235 11 I HN 0.579 nan 8.210 nan 0.000 0.423 12 L N 5.919 127.059 121.223 -0.139 0.000 2.454 12 L HA 0.303 4.643 4.340 0.001 0.000 0.284 12 L C -0.688 176.161 176.870 -0.035 0.000 1.139 12 L CA 0.331 55.120 54.840 -0.084 0.000 0.911 12 L CB -0.097 41.929 42.059 -0.056 0.000 1.262 12 L HN 0.470 nan 8.230 nan 0.000 0.453 13 E N 2.007 122.203 120.200 -0.006 0.000 2.317 13 E HA 0.271 4.621 4.350 0.001 0.000 0.270 13 E C -1.059 175.558 176.600 0.028 0.000 0.899 13 E CA -0.319 56.120 56.400 0.066 0.000 0.814 13 E CB 1.403 31.195 29.700 0.153 0.000 1.296 13 E HN 0.344 nan 8.360 nan 0.000 0.404 14 S N 5.562 121.230 115.700 -0.052 0.000 2.564 14 S HA 0.253 4.723 4.470 0.001 0.000 0.278 14 S C -1.850 172.351 174.600 -0.665 0.000 1.333 14 S CA -0.817 57.226 58.200 -0.262 0.000 1.048 14 S CB 0.946 64.089 63.200 -0.095 0.000 0.900 14 S HN 0.515 nan 8.310 nan 0.000 0.505 15 P HA 0.183 nan 4.420 nan 0.000 0.259 15 P C -0.027 176.771 177.300 -0.836 0.000 1.530 15 P CA -0.026 62.466 63.100 -1.013 0.000 1.022 15 P CB -0.004 30.936 31.700 -1.266 0.000 1.514 16 Y N 0.271 120.321 120.300 -0.416 0.000 2.184 16 Y HA -0.017 4.533 4.550 0.000 0.000 0.290 16 Y C 1.428 177.169 175.900 -0.266 0.000 1.129 16 Y CA 1.162 59.124 58.100 -0.230 0.000 1.144 16 Y CB -0.193 38.209 38.460 -0.098 0.000 0.995 16 Y HN -0.238 nan 8.280 nan 0.000 0.513 17 V N 1.141 121.003 119.914 -0.086 0.000 2.612 17 V HA 0.371 4.491 4.120 0.001 0.000 0.301 17 V C -0.676 175.360 176.094 -0.097 0.000 1.059 17 V CA -0.925 61.301 62.300 -0.124 0.000 0.886 17 V CB 1.740 33.478 31.823 -0.142 0.000 1.007 17 V HN 0.067 nan 8.190 nan 0.000 0.426 18 M N 4.336 123.903 119.600 -0.054 0.000 2.531 18 M HA 0.622 5.103 4.480 0.001 0.000 0.286 18 M C -0.826 175.539 176.300 0.108 0.000 1.232 18 M CA -0.567 54.736 55.300 0.005 0.000 0.877 18 M CB 2.736 35.320 32.600 -0.028 0.000 1.726 18 M HN 0.405 nan 8.290 nan 0.000 0.463 19 M N 1.783 121.418 119.600 0.059 0.000 2.217 19 M HA 0.308 4.788 4.480 0.001 0.000 0.354 19 M C -0.142 176.175 176.300 0.029 0.000 1.225 19 M CA -0.075 55.208 55.300 -0.028 0.000 1.137 19 M CB 0.714 33.083 32.600 -0.386 0.000 1.576 19 M HN 0.519 nan 8.290 nan 0.000 0.461 20 K N 1.879 122.326 120.400 0.079 0.000 2.276 20 K HA 0.077 4.398 4.320 0.001 0.000 0.259 20 K C 0.842 177.573 176.600 0.218 0.000 1.001 20 K CA -0.147 56.219 56.287 0.132 0.000 0.927 20 K CB 0.772 33.333 32.500 0.101 0.000 0.969 20 K HN 0.543 nan 8.250 nan 0.000 0.490 21 K N 1.131 121.626 120.400 0.158 0.000 2.074 21 K HA -0.216 4.105 4.320 0.001 0.000 0.209 21 K C 1.041 177.692 176.600 0.085 0.000 1.048 21 K CA 2.051 58.424 56.287 0.144 0.000 0.926 21 K CB -0.225 32.325 32.500 0.082 0.000 0.713 21 K HN 0.662 nan 8.250 nan 0.000 0.444 22 N N 0.565 119.284 118.700 0.031 0.000 2.376 22 N HA 0.008 4.748 4.740 0.001 0.000 0.249 22 N C 1.246 176.685 175.510 -0.118 0.000 1.140 22 N CA -0.265 52.741 53.050 -0.074 0.000 0.870 22 N CB 0.007 38.470 38.487 -0.040 0.000 1.124 22 N HN 0.288 nan 8.380 nan 0.000 0.505 23 H N 0.252 119.294 119.070 -0.046 0.000 2.422 23 H HA -0.196 4.361 4.556 0.000 0.000 0.298 23 H C 1.387 176.663 175.328 -0.085 0.000 1.098 23 H CA 1.370 57.363 56.048 -0.092 0.000 1.315 23 H CB -0.166 29.524 29.762 -0.119 0.000 1.382 23 H HN 0.569 nan 8.280 nan 0.000 0.523 24 E N 1.154 121.045 120.200 -0.516 0.000 2.204 24 E HA -0.115 4.235 4.350 0.001 0.000 0.195 24 E C 1.851 178.369 176.600 -0.137 0.000 0.990 24 E CA 1.051 57.288 56.400 -0.271 0.000 0.821 24 E CB 0.010 29.524 29.700 -0.310 0.000 0.750 24 E HN 0.571 nan 8.360 nan 0.000 0.477 25 M N 0.340 119.864 119.600 -0.126 0.000 2.502 25 M HA 0.181 4.661 4.480 0.001 0.000 0.243 25 M C 0.284 176.550 176.300 -0.058 0.000 1.130 25 M CA 0.131 55.385 55.300 -0.077 0.000 1.055 25 M CB 0.423 32.984 32.600 -0.066 0.000 1.457 25 M HN -0.025 nan 8.290 nan 0.000 0.488 26 L N 0.301 121.487 121.223 -0.062 0.000 2.400 26 L HA 0.447 4.787 4.340 0.001 0.000 0.264 26 L C -0.144 176.690 176.870 -0.060 0.000 1.061 26 L CA -0.688 54.120 54.840 -0.054 0.000 0.799 26 L CB 1.106 43.132 42.059 -0.056 0.000 1.240 26 L HN 0.085 nan 8.230 nan 0.000 0.461 27 E N -0.598 119.568 120.200 -0.056 0.000 2.369 27 E HA 0.551 4.901 4.350 0.001 0.000 0.270 27 E C -0.015 176.553 176.600 -0.054 0.000 0.909 27 E CA -0.420 55.950 56.400 -0.051 0.000 0.775 27 E CB 2.035 31.715 29.700 -0.033 0.000 1.270 27 E HN 0.755 nan 8.360 nan 0.000 0.445 28 G N 2.224 111.002 108.800 -0.037 0.000 2.614 28 G HA2 -0.391 3.569 3.960 0.001 0.000 0.303 28 G HA3 -0.391 3.569 3.960 0.001 0.000 0.303 28 G C 0.580 175.486 174.900 0.010 0.000 1.270 28 G CA 0.534 45.628 45.100 -0.009 0.000 0.988 28 G HN 0.627 nan 8.290 nan 0.000 0.551 29 N N 1.429 120.146 118.700 0.028 0.000 2.364 29 N HA -0.044 4.696 4.740 0.001 0.000 0.183 29 N C 1.889 177.446 175.510 0.078 0.000 1.022 29 N CA 1.464 54.582 53.050 0.113 0.000 0.883 29 N CB -0.246 38.242 38.487 0.002 0.000 0.965 29 N HN 0.595 nan 8.380 nan 0.000 0.438 30 E N 0.823 121.018 120.200 -0.009 0.000 2.333 30 E HA -0.084 4.266 4.350 0.001 0.000 0.198 30 E C 1.633 178.187 176.600 -0.076 0.000 1.007 30 E CA 0.345 56.734 56.400 -0.018 0.000 0.845 30 E CB -0.101 29.584 29.700 -0.024 0.000 0.766 30 E HN 0.454 nan 8.360 nan 0.000 0.507 31 R N -0.379 119.979 120.500 -0.236 0.000 2.189 31 R HA -0.047 4.293 4.340 0.001 0.000 0.223 31 R C 0.272 176.295 176.300 -0.461 0.000 1.092 31 R CA 0.682 56.532 56.100 -0.417 0.000 0.989 31 R CB 0.039 29.897 30.300 -0.736 0.000 0.876 31 R HN 0.126 nan 8.270 nan 0.000 0.457 32 Y N 0.325 120.647 120.300 0.037 0.000 2.528 32 Y HA 0.328 4.878 4.550 0.000 0.000 0.335 32 Y C 0.197 176.111 175.900 0.023 0.000 1.093 32 Y CA -1.448 56.660 58.100 0.013 0.000 1.134 32 Y CB 1.206 39.664 38.460 -0.004 0.000 1.253 32 Y HN -0.010 nan 8.280 nan 0.000 0.478 33 E N -0.101 120.194 120.200 0.158 0.000 2.430 33 E HA 0.801 5.152 4.350 0.001 0.000 0.279 33 E C -0.774 175.673 176.600 -0.254 0.000 1.003 33 E CA -1.153 55.286 56.400 0.065 0.000 0.801 33 E CB 2.516 32.337 29.700 0.201 0.000 1.313 33 E HN 0.942 nan 8.360 nan 0.000 0.459 34 G N 0.004 108.389 108.800 -0.691 0.000 2.351 34 G HA2 -0.132 3.828 3.960 0.001 0.000 0.353 34 G HA3 -0.132 3.828 3.960 0.001 0.000 0.353 34 G C -0.559 173.618 174.900 -1.206 0.000 1.358 34 G CA -0.309 43.860 45.100 -1.551 0.000 0.995 34 G HN 0.622 nan 8.290 nan 0.000 0.611 35 Y N -0.063 119.391 120.300 -1.410 0.000 2.114 35 Y HA -0.169 4.381 4.550 0.000 0.000 0.282 35 Y C 2.985 178.801 175.900 -0.140 0.000 1.165 35 Y CA 3.144 60.941 58.100 -0.506 0.000 1.148 35 Y CB -0.445 37.927 38.460 -0.146 0.000 0.972 35 Y HN 0.564 nan 8.280 nan 0.000 0.504 36 C N -1.087 118.329 119.300 0.194 0.000 2.448 36 C HA -0.042 4.418 4.460 0.001 0.000 0.280 36 C C 2.749 177.718 174.990 -0.035 0.000 1.398 36 C CA 0.733 59.819 59.018 0.113 0.000 1.774 36 C CB -1.143 26.684 27.740 0.147 0.000 1.888 36 C HN 0.496 nan 8.230 nan 0.000 0.519 37 V N 1.094 120.972 119.914 -0.060 0.000 2.379 37 V HA -0.159 3.962 4.120 0.001 0.000 0.245 37 V C 2.102 178.207 176.094 0.019 0.000 1.044 37 V CA 2.067 64.369 62.300 0.004 0.000 1.036 37 V CB -0.603 31.236 31.823 0.027 0.000 0.664 37 V HN 0.442 nan 8.190 nan 0.000 0.453 38 D N 0.031 120.430 120.400 -0.001 0.000 2.117 38 D HA -0.132 4.508 4.640 0.001 0.000 0.198 38 D C 1.966 178.224 176.300 -0.070 0.000 0.982 38 D CA 1.045 55.059 54.000 0.025 0.000 0.828 38 D CB -0.259 40.604 40.800 0.106 0.000 0.967 38 D HN 0.324 nan 8.370 nan 0.000 0.464 39 L N 1.073 122.196 121.223 -0.167 0.000 2.046 39 L HA -0.053 4.288 4.340 0.001 0.000 0.208 39 L C 2.125 178.886 176.870 -0.182 0.000 1.077 39 L CA 1.713 56.424 54.840 -0.216 0.000 0.747 39 L CB -0.874 40.995 42.059 -0.316 0.000 0.896 39 L HN -0.030 nan 8.230 nan 0.000 0.432 40 A N -0.428 122.284 122.820 -0.179 0.000 1.908 40 A HA -0.147 4.173 4.320 0.001 0.000 0.218 40 A C 2.457 179.807 177.584 -0.390 0.000 1.181 40 A CA 1.978 53.839 52.037 -0.293 0.000 0.627 40 A CB -1.192 17.648 19.000 -0.265 0.000 0.818 40 A HN 0.589 nan 8.150 nan 0.000 0.445 41 A N -0.682 122.049 122.820 -0.150 0.000 1.902 41 A HA -0.135 4.186 4.320 0.001 0.000 0.217 41 A C 1.992 179.516 177.584 -0.100 0.000 1.181 41 A CA 1.655 53.672 52.037 -0.032 0.000 0.623 41 A CB -0.388 18.664 19.000 0.087 0.000 0.818 41 A HN 0.465 nan 8.150 nan 0.000 0.443 42 E N -0.001 120.153 120.200 -0.078 0.000 2.072 42 E HA -0.130 4.221 4.350 0.001 0.000 0.191 42 E C 2.012 178.617 176.600 0.009 0.000 0.985 42 E CA 1.125 57.521 56.400 -0.006 0.000 0.801 42 E CB -0.386 29.333 29.700 0.032 0.000 0.750 42 E HN 0.733 nan 8.360 nan 0.000 0.452 43 I N 1.172 121.683 120.570 -0.099 0.000 2.179 43 I HA -0.262 3.908 4.170 0.001 0.000 0.242 43 I C 2.547 178.462 176.117 -0.335 0.000 1.088 43 I CA 1.191 62.424 61.300 -0.112 0.000 1.357 43 I CB -0.405 37.540 38.000 -0.092 0.000 1.051 43 I HN -0.012 nan 8.210 nan 0.000 0.409 44 A N 0.746 123.181 122.820 -0.643 0.000 1.902 44 A HA -0.265 4.055 4.320 0.001 0.000 0.217 44 A C 2.418 179.588 177.584 -0.689 0.000 1.181 44 A CA 1.980 53.258 52.037 -1.265 0.000 0.623 44 A CB -0.556 17.913 19.000 -0.886 0.000 0.818 44 A HN 0.388 nan 8.150 nan 0.000 0.443 45 K N -1.182 118.999 120.400 -0.364 0.000 2.002 45 K HA -0.214 4.106 4.320 0.001 0.000 0.209 45 K C 1.977 178.403 176.600 -0.289 0.000 1.048 45 K CA 1.607 57.722 56.287 -0.286 0.000 0.930 45 K CB -0.379 31.951 32.500 -0.284 0.000 0.714 45 K HN 0.641 nan 8.250 nan 0.000 0.438 46 H N -0.547 118.429 119.070 -0.156 0.000 2.423 46 H HA -0.061 4.495 4.556 0.000 0.000 0.297 46 H C 2.021 177.303 175.328 -0.077 0.000 1.075 46 H CA 1.365 57.357 56.048 -0.094 0.000 1.342 46 H CB 0.010 29.731 29.762 -0.069 0.000 1.395 46 H HN 0.332 nan 8.280 nan 0.000 0.530 47 C N -0.033 119.254 119.300 -0.021 0.000 2.696 47 C HA 0.261 4.721 4.460 0.001 0.000 0.264 47 C C 1.464 176.487 174.990 0.054 0.000 1.288 47 C CA 0.480 59.534 59.018 0.060 0.000 1.717 47 C CB -0.648 27.228 27.740 0.226 0.000 1.893 47 C HN 0.768 nan 8.230 nan 0.000 0.577 48 G N 2.034 110.776 108.800 -0.096 0.000 2.351 48 G HA2 -0.216 3.744 3.960 0.001 0.000 0.297 48 G HA3 -0.216 3.744 3.960 0.001 0.000 0.297 48 G C -0.429 174.522 174.900 0.085 0.000 1.054 48 G CA 0.588 45.667 45.100 -0.035 0.000 1.123 48 G HN 0.828 nan 8.290 nan 0.000 0.512 49 F N -2.093 117.886 119.950 0.049 0.000 2.631 49 F HA 0.851 5.378 4.527 0.000 0.000 0.308 49 F C -0.373 175.509 175.800 0.137 0.000 1.097 49 F CA -2.428 55.614 58.000 0.069 0.000 0.952 49 F CB 1.152 40.184 39.000 0.053 0.000 1.307 49 F HN 0.056 nan 8.300 nan 0.000 0.450 50 K N 1.551 122.221 120.400 0.451 0.000 2.098 50 K HA 0.559 4.880 4.320 0.001 0.000 0.258 50 K C -1.577 175.332 176.600 0.516 0.000 0.973 50 K CA -0.762 55.734 56.287 0.348 0.000 0.898 50 K CB 1.704 34.290 32.500 0.143 0.000 1.057 50 K HN 0.797 nan 8.250 nan 0.000 0.447 51 Y N -1.436 118.993 120.300 0.215 0.000 2.655 51 Y HA 0.540 5.090 4.550 0.000 0.000 0.336 51 Y C -1.348 174.615 175.900 0.104 0.000 1.154 51 Y CA -1.497 56.714 58.100 0.184 0.000 1.055 51 Y CB 1.307 39.942 38.460 0.292 0.000 1.295 51 Y HN 0.384 nan 8.280 nan 0.000 0.465 52 K N 2.552 123.035 120.400 0.139 0.000 2.545 52 K HA 0.544 4.864 4.320 0.001 0.000 0.252 52 K C -1.867 174.818 176.600 0.142 0.000 0.948 52 K CA -0.545 55.772 56.287 0.050 0.000 0.827 52 K CB 1.121 33.642 32.500 0.035 0.000 1.128 52 K HN 0.881 nan 8.250 nan 0.000 0.429 53 L N 3.989 125.303 121.223 0.153 0.000 2.360 53 L HA 0.287 4.627 4.340 0.001 0.000 0.276 53 L C 0.246 177.140 176.870 0.040 0.000 1.121 53 L CA -0.177 54.732 54.840 0.114 0.000 0.845 53 L CB 1.056 43.179 42.059 0.107 0.000 1.143 53 L HN 0.758 nan 8.230 nan 0.000 0.452 54 T N 0.862 115.399 114.554 -0.027 0.000 2.886 54 T HA 0.550 4.900 4.350 0.001 0.000 0.292 54 T C -0.387 174.249 174.700 -0.107 0.000 1.012 54 T CA -0.874 61.205 62.100 -0.035 0.000 0.982 54 T CB 1.711 70.576 68.868 -0.006 0.000 1.018 54 T HN 0.146 nan 8.240 nan 0.000 0.451 55 I N 3.422 123.926 120.570 -0.110 0.000 2.416 55 I HA 0.193 4.364 4.170 0.001 0.000 0.288 55 I C 1.132 177.198 176.117 -0.086 0.000 1.051 55 I CA -1.004 60.216 61.300 -0.134 0.000 1.375 55 I CB 1.019 38.952 38.000 -0.111 0.000 1.407 55 I HN 0.680 nan 8.210 nan 0.000 0.516 56 V N 7.900 127.751 119.914 -0.105 0.000 2.625 56 V HA -0.004 4.116 4.120 0.001 0.000 0.305 56 V C 1.670 177.731 176.094 -0.055 0.000 1.055 56 V CA 0.993 63.245 62.300 -0.080 0.000 1.209 56 V CB 0.883 32.639 31.823 -0.111 0.000 0.877 56 V HN 1.044 nan 8.190 nan 0.000 0.489 57 G N 5.188 113.971 108.800 -0.028 0.000 2.513 57 G HA2 -0.286 3.674 3.960 0.001 0.000 0.219 57 G HA3 -0.286 3.674 3.960 0.001 0.000 0.219 57 G C 0.866 175.758 174.900 -0.013 0.000 1.160 57 G CA 1.034 46.126 45.100 -0.014 0.000 0.767 57 G HN 1.045 nan 8.290 nan 0.000 0.571 58 D N -0.637 119.757 120.400 -0.011 0.000 2.328 58 D HA 0.249 4.889 4.640 0.001 0.000 0.221 58 D C 1.661 177.950 176.300 -0.018 0.000 1.072 58 D CA 0.463 54.460 54.000 -0.005 0.000 0.850 58 D CB -0.670 40.137 40.800 0.013 0.000 0.922 58 D HN 0.546 nan 8.370 nan 0.000 0.516 59 G N 0.253 109.024 108.800 -0.049 0.000 2.203 59 G HA2 -0.346 3.615 3.960 0.001 0.000 0.263 59 G HA3 -0.346 3.615 3.960 0.001 0.000 0.263 59 G C 0.060 174.896 174.900 -0.106 0.000 1.012 59 G CA 0.615 45.667 45.100 -0.080 0.000 0.749 59 G HN 0.505 nan 8.290 nan 0.000 0.512 60 K N -1.869 118.471 120.400 -0.100 0.000 2.295 60 K HA 0.623 4.944 4.320 0.001 0.000 0.239 60 K C 0.632 177.132 176.600 -0.167 0.000 0.991 60 K CA -1.094 55.152 56.287 -0.068 0.000 0.845 60 K CB 1.152 33.678 32.500 0.044 0.000 1.197 60 K HN -0.006 nan 8.250 nan 0.000 0.441 61 Y N 0.396 120.724 120.300 0.047 0.000 2.153 61 Y HA 0.116 4.666 4.550 0.000 0.000 0.289 61 Y C 1.102 177.054 175.900 0.086 0.000 1.119 61 Y CA 1.077 59.203 58.100 0.042 0.000 1.116 61 Y CB 0.495 38.977 38.460 0.036 0.000 1.004 61 Y HN 0.764 nan 8.280 nan 0.000 0.501 62 G N -0.778 108.197 108.800 0.291 0.000 2.196 62 G HA2 0.498 4.458 3.960 0.001 0.000 0.215 62 G HA3 0.498 4.458 3.960 0.001 0.000 0.215 62 G C -1.757 173.381 174.900 0.396 0.000 1.640 62 G CA -0.431 44.863 45.100 0.323 0.000 0.946 62 G HN 0.450 nan 8.290 nan 0.000 0.710 63 A N 2.285 125.296 122.820 0.320 0.000 2.594 63 A HA 0.940 5.261 4.320 0.001 0.000 0.291 63 A C -0.371 177.039 177.584 -0.289 0.000 1.105 63 A CA -0.798 51.277 52.037 0.063 0.000 0.694 63 A CB 1.831 20.833 19.000 0.003 0.000 1.291 63 A HN 1.075 nan 8.150 nan 0.000 0.410 64 R N 1.287 121.313 120.500 -0.790 0.000 2.294 64 R HA 0.240 4.580 4.340 0.001 0.000 0.319 64 R C -0.995 175.050 176.300 -0.425 0.000 0.984 64 R CA -0.491 55.047 56.100 -0.937 0.000 0.861 64 R CB 0.793 30.239 30.300 -1.424 0.000 1.104 64 R HN 0.862 nan 8.270 nan 0.000 0.451 65 D N 3.477 123.714 120.400 -0.271 0.000 2.450 65 D HA -0.026 4.614 4.640 0.001 0.000 0.247 65 D C 0.720 176.930 176.300 -0.150 0.000 1.162 65 D CA 0.292 54.201 54.000 -0.152 0.000 0.879 65 D CB 1.457 42.202 40.800 -0.092 0.000 1.163 65 D HN 0.692 nan 8.370 nan 0.000 0.472 66 A N 4.609 127.362 122.820 -0.112 0.000 2.019 66 A HA -0.184 4.136 4.320 0.001 0.000 0.219 66 A C 1.626 179.173 177.584 -0.061 0.000 1.164 66 A CA 1.268 53.253 52.037 -0.087 0.000 0.644 66 A CB 0.048 19.016 19.000 -0.053 0.000 0.805 66 A HN 0.644 nan 8.150 nan 0.000 0.449 67 D N -0.999 119.370 120.400 -0.051 0.000 2.197 67 D HA -0.067 4.574 4.640 0.001 0.000 0.212 67 D C 2.163 178.443 176.300 -0.035 0.000 0.963 67 D CA 1.992 55.971 54.000 -0.035 0.000 0.864 67 D CB -0.522 40.262 40.800 -0.027 0.000 1.009 67 D HN 0.603 nan 8.370 nan 0.000 0.479 68 T N -1.715 112.814 114.554 -0.042 0.000 3.057 68 T HA 0.040 4.390 4.350 0.001 0.000 0.254 68 T C 0.930 175.611 174.700 -0.032 0.000 1.094 68 T CA 0.077 62.157 62.100 -0.033 0.000 1.088 68 T CB 0.347 69.195 68.868 -0.034 0.000 0.934 68 T HN -0.173 nan 8.240 nan 0.000 0.497 69 K N 0.453 120.813 120.400 -0.068 0.000 3.341 69 K HA -0.114 4.206 4.320 0.001 0.000 0.305 69 K C -0.199 176.362 176.600 -0.065 0.000 1.270 69 K CA 0.411 56.643 56.287 -0.092 0.000 0.897 69 K CB -2.596 29.889 32.500 -0.026 0.000 1.264 69 K HN 0.590 nan 8.250 nan 0.000 0.468 70 I N 0.570 121.118 120.570 -0.037 0.000 2.365 70 I HA 0.158 4.328 4.170 0.001 0.000 0.291 70 I C 0.702 176.871 176.117 0.086 0.000 1.004 70 I CA -0.665 60.695 61.300 0.100 0.000 1.311 70 I CB 0.452 38.466 38.000 0.024 0.000 1.401 70 I HN -0.043 nan 8.210 nan 0.000 0.491 71 W N 6.195 127.668 121.300 0.288 0.000 2.272 71 W HA 0.184 4.845 4.660 0.000 0.000 0.318 71 W C 0.484 177.129 176.519 0.210 0.000 1.255 71 W CA -0.057 57.404 57.345 0.193 0.000 1.200 71 W CB 0.538 30.051 29.460 0.088 0.000 1.170 71 W HN 0.530 nan 8.180 nan 0.000 0.549 72 N N 1.431 120.345 118.700 0.356 0.000 2.813 72 N HA 0.788 5.529 4.740 0.001 0.000 0.320 72 N C 0.535 176.177 175.510 0.219 0.000 1.315 72 N CA -0.011 53.179 53.050 0.233 0.000 0.871 72 N CB -0.056 38.508 38.487 0.128 0.000 1.241 72 N HN 0.692 nan 8.380 nan 0.000 0.602 73 G N -0.762 108.114 108.800 0.127 0.000 2.641 73 G HA2 -0.310 3.650 3.960 0.001 0.000 0.254 73 G HA3 -0.310 3.650 3.960 0.001 0.000 0.254 73 G C 0.614 175.541 174.900 0.045 0.000 1.315 73 G CA 0.506 45.648 45.100 0.070 0.000 0.907 73 G HN 0.674 nan 8.290 nan 0.000 0.572 74 M N -0.549 119.045 119.600 -0.009 0.000 2.213 74 M HA -0.091 4.389 4.480 0.001 0.000 0.263 74 M C 2.768 179.038 176.300 -0.050 0.000 1.062 74 M CA 1.874 57.149 55.300 -0.043 0.000 1.105 74 M CB -0.481 32.075 32.600 -0.073 0.000 1.385 74 M HN 0.380 nan 8.290 nan 0.000 0.417 75 V N 0.216 120.117 119.914 -0.021 0.000 2.295 75 V HA -0.205 3.915 4.120 0.001 0.000 0.246 75 V C 2.584 178.580 176.094 -0.163 0.000 1.049 75 V CA 2.227 64.439 62.300 -0.146 0.000 1.024 75 V CB -1.654 30.082 31.823 -0.145 0.000 0.648 75 V HN 0.620 nan 8.190 nan 0.000 0.447 76 G N -0.487 108.346 108.800 0.053 0.000 2.418 76 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 76 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 76 G C 1.437 176.387 174.900 0.083 0.000 1.158 76 G CA 0.827 46.017 45.100 0.150 0.000 0.771 76 G HN 0.584 nan 8.290 nan 0.000 0.545 77 E N 0.068 120.297 120.200 0.048 0.000 2.153 77 E HA -0.056 4.294 4.350 0.001 0.000 0.194 77 E C 2.539 179.107 176.600 -0.053 0.000 0.988 77 E CA 0.516 56.931 56.400 0.025 0.000 0.811 77 E CB -0.147 29.550 29.700 -0.004 0.000 0.746 77 E HN 0.430 nan 8.360 nan 0.000 0.466 78 L N 0.334 121.474 121.223 -0.138 0.000 2.068 78 L HA -0.119 4.221 4.340 0.001 0.000 0.204 78 L C 2.524 179.240 176.870 -0.256 0.000 1.076 78 L CA 0.514 55.237 54.840 -0.194 0.000 0.753 78 L CB -0.384 41.524 42.059 -0.252 0.000 0.910 78 L HN -0.001 nan 8.230 nan 0.000 0.439 79 V N -0.808 118.867 119.914 -0.398 0.000 2.332 79 V HA -0.303 3.817 4.120 0.001 0.000 0.248 79 V C 1.816 177.572 176.094 -0.564 0.000 1.055 79 V CA 1.830 63.777 62.300 -0.588 0.000 1.038 79 V CB -0.639 30.635 31.823 -0.915 0.000 0.651 79 V HN 0.375 nan 8.190 nan 0.000 0.450 80 Y N 0.140 120.418 120.300 -0.036 0.000 2.461 80 Y HA 0.470 5.020 4.550 0.000 0.000 0.277 80 Y C 1.785 177.670 175.900 -0.026 0.000 1.182 80 Y CA 0.023 58.114 58.100 -0.015 0.000 1.276 80 Y CB -0.268 38.198 38.460 0.010 0.000 1.087 80 Y HN 0.305 nan 8.280 nan 0.000 0.519 81 G N 0.209 109.020 108.800 0.018 0.000 2.147 81 G HA2 -0.345 3.615 3.960 0.001 0.000 0.244 81 G HA3 -0.345 3.615 3.960 0.001 0.000 0.244 81 G C 1.050 175.956 174.900 0.010 0.000 1.005 81 G CA 0.491 45.591 45.100 0.001 0.000 0.713 81 G HN 0.332 nan 8.290 nan 0.000 0.515 82 K N -0.119 120.294 120.400 0.021 0.000 2.361 82 K HA 0.634 4.955 4.320 0.001 0.000 0.196 82 K C 1.208 177.801 176.600 -0.011 0.000 1.039 82 K CA 1.273 57.570 56.287 0.016 0.000 1.001 82 K CB 0.563 33.086 32.500 0.038 0.000 0.795 82 K HN 1.059 nan 8.250 nan 0.000 0.495 83 A N -0.035 122.764 122.820 -0.035 0.000 2.539 83 A HA 0.433 4.753 4.320 0.001 0.000 0.296 83 A C -0.694 176.841 177.584 -0.081 0.000 1.073 83 A CA -0.696 51.309 52.037 -0.053 0.000 0.700 83 A CB 1.152 20.117 19.000 -0.058 0.000 1.296 83 A HN 0.008 nan 8.150 nan 0.000 0.405 84 D N -0.025 120.320 120.400 -0.092 0.000 2.355 84 D HA 0.219 4.859 4.640 0.001 0.000 0.206 84 D C 0.040 176.250 176.300 -0.150 0.000 1.010 84 D CA 1.125 55.050 54.000 -0.125 0.000 0.875 84 D CB 0.809 41.521 40.800 -0.146 0.000 0.966 84 D HN 0.475 nan 8.370 nan 0.000 0.512 85 I N -0.304 120.186 120.570 -0.134 0.000 2.828 85 I HA 0.403 4.573 4.170 0.001 0.000 0.295 85 I C -2.080 173.974 176.117 -0.105 0.000 1.459 85 I CA -0.773 60.447 61.300 -0.134 0.000 1.015 85 I CB 2.093 40.005 38.000 -0.147 0.000 1.345 85 I HN -0.208 nan 8.210 nan 0.000 0.449 86 A N 7.741 130.499 122.820 -0.104 0.000 2.304 86 A HA 0.797 5.117 4.320 0.001 0.000 0.314 86 A C -1.084 176.478 177.584 -0.037 0.000 1.187 86 A CA -0.398 51.592 52.037 -0.078 0.000 0.810 86 A CB 0.684 19.628 19.000 -0.092 0.000 1.183 86 A HN 0.551 nan 8.150 nan 0.000 0.487 87 I N 2.644 123.190 120.570 -0.040 0.000 2.464 87 I HA 0.597 4.767 4.170 0.001 0.000 0.277 87 I C 0.240 176.340 176.117 -0.028 0.000 1.040 87 I CA 0.104 61.382 61.300 -0.038 0.000 1.153 87 I CB 1.185 39.134 38.000 -0.084 0.000 1.274 87 I HN 0.798 nan 8.210 nan 0.000 0.469 88 A N 7.579 130.417 122.820 0.031 0.000 2.536 88 A HA 0.730 5.050 4.320 0.001 0.000 0.293 88 A C -2.820 174.721 177.584 -0.071 0.000 1.119 88 A CA -0.940 51.082 52.037 -0.026 0.000 0.654 88 A CB 1.367 20.328 19.000 -0.064 0.000 1.291 88 A HN 0.325 nan 8.150 nan 0.000 0.439 89 P HA 0.309 nan 4.420 nan 0.000 0.230 89 P C -0.940 175.775 177.300 -0.976 0.000 1.791 89 P CA 0.185 62.498 63.100 -1.312 0.000 1.020 89 P CB -0.309 30.289 31.700 -1.837 0.000 1.977 90 L N 2.353 123.338 121.223 -0.398 0.000 2.265 90 L HA 0.369 4.709 4.340 0.001 0.000 0.289 90 L C 0.049 176.959 176.870 0.066 0.000 1.033 90 L CA 0.020 54.850 54.840 -0.017 0.000 0.814 90 L CB 1.107 43.290 42.059 0.206 0.000 1.203 90 L HN -0.034 nan 8.230 nan 0.000 0.423 91 T N 6.253 120.836 114.554 0.047 0.000 2.851 91 T HA 0.357 4.707 4.350 0.001 0.000 0.298 91 T C 0.492 175.025 174.700 -0.279 0.000 0.977 91 T CA 0.024 62.124 62.100 0.001 0.000 1.126 91 T CB 0.127 68.981 68.868 -0.025 0.000 0.916 91 T HN 0.408 nan 8.240 nan 0.000 0.529 92 I N 4.403 124.641 120.570 -0.552 0.000 2.436 92 I HA 0.221 4.391 4.170 0.001 0.000 0.289 92 I C 1.078 176.884 176.117 -0.517 0.000 1.083 92 I CA 0.017 60.689 61.300 -1.046 0.000 1.372 92 I CB 0.140 37.659 38.000 -0.801 0.000 1.408 92 I HN 0.717 nan 8.210 nan 0.000 0.516 93 T N 2.806 117.125 114.554 -0.391 0.000 2.896 93 T HA 0.321 4.671 4.350 0.001 0.000 0.297 93 T C 0.473 175.145 174.700 -0.048 0.000 1.108 93 T CA -0.897 61.120 62.100 -0.137 0.000 1.004 93 T CB 1.760 70.610 68.868 -0.030 0.000 1.159 93 T HN 0.358 nan 8.240 nan 0.000 0.499 94 L N 2.313 123.529 121.223 -0.012 0.000 1.989 94 L HA -0.002 4.338 4.340 0.001 0.000 0.211 94 L C 2.455 179.370 176.870 0.075 0.000 1.071 94 L CA 1.876 56.730 54.840 0.022 0.000 0.749 94 L CB -1.041 41.026 42.059 0.013 0.000 0.890 94 L HN 0.710 nan 8.230 nan 0.000 0.431 95 V N -0.075 119.906 119.914 0.112 0.000 2.392 95 V HA -0.292 3.829 4.120 0.001 0.000 0.249 95 V C 2.735 178.980 176.094 0.251 0.000 1.059 95 V CA 2.202 64.629 62.300 0.212 0.000 1.051 95 V CB -0.769 31.212 31.823 0.263 0.000 0.658 95 V HN 0.469 nan 8.190 nan 0.000 0.455 96 R N -0.209 120.403 120.500 0.187 0.000 2.075 96 R HA -0.115 4.225 4.340 0.001 0.000 0.226 96 R C 2.339 178.699 176.300 0.099 0.000 1.114 96 R CA 1.185 57.323 56.100 0.064 0.000 0.972 96 R CB -0.250 30.200 30.300 0.250 0.000 0.869 96 R HN 0.449 nan 8.270 nan 0.000 0.437 97 E N 1.396 121.721 120.200 0.209 0.000 2.267 97 E HA -0.185 4.166 4.350 0.001 0.000 0.197 97 E C 1.194 177.829 176.600 0.059 0.000 0.998 97 E CA 1.254 57.768 56.400 0.191 0.000 0.830 97 E CB 0.102 29.882 29.700 0.133 0.000 0.751 97 E HN 0.327 nan 8.360 nan 0.000 0.491 98 E N -0.852 119.372 120.200 0.040 0.000 2.274 98 E HA -0.089 4.262 4.350 0.001 0.000 0.194 98 E C 1.664 178.243 176.600 -0.035 0.000 0.996 98 E CA 1.166 57.579 56.400 0.023 0.000 0.840 98 E CB 0.380 30.121 29.700 0.068 0.000 0.772 98 E HN 0.381 nan 8.360 nan 0.000 0.491 99 V N -1.737 118.099 119.914 -0.132 0.000 3.612 99 V HA 0.285 4.406 4.120 0.001 0.000 0.268 99 V C 0.656 176.561 176.094 -0.314 0.000 1.365 99 V CA -0.349 61.801 62.300 -0.249 0.000 1.044 99 V CB -0.222 31.336 31.823 -0.441 0.000 0.820 99 V HN 0.114 nan 8.190 nan 0.000 0.444 100 I N -2.941 117.447 120.570 -0.303 0.000 3.191 100 I HA 0.746 4.916 4.170 0.001 0.000 0.313 100 I C -1.585 174.360 176.117 -0.287 0.000 1.193 100 I CA -0.810 60.280 61.300 -0.351 0.000 0.968 100 I CB 2.226 39.916 38.000 -0.516 0.000 1.262 100 I HN -0.199 nan 8.210 nan 0.000 0.456 101 D N 1.786 122.002 120.400 -0.307 0.000 2.217 101 D HA 0.594 5.234 4.640 0.001 0.000 0.248 101 D C -1.347 174.766 176.300 -0.311 0.000 1.008 101 D CA 0.251 54.141 54.000 -0.184 0.000 0.914 101 D CB 2.027 42.761 40.800 -0.110 0.000 1.182 101 D HN 0.343 nan 8.370 nan 0.000 0.451 102 F N 0.160 120.090 119.950 -0.032 0.000 2.551 102 F HA 0.228 4.756 4.527 0.000 0.000 0.316 102 F C 0.940 176.748 175.800 0.013 0.000 1.089 102 F CA -0.845 57.151 58.000 -0.006 0.000 0.915 102 F CB 1.676 40.670 39.000 -0.009 0.000 1.186 102 F HN 0.152 nan 8.300 nan 0.000 0.456 103 S N 1.993 117.847 115.700 0.256 0.000 2.634 103 S HA 0.409 4.879 4.470 0.001 0.000 0.261 103 S C -0.063 174.636 174.600 0.166 0.000 1.271 103 S CA -1.017 57.288 58.200 0.175 0.000 0.985 103 S CB 0.675 63.983 63.200 0.181 0.000 0.968 103 S HN 0.398 nan 8.310 nan 0.000 0.568 104 K N 1.777 122.243 120.400 0.111 0.000 2.336 104 K HA 0.268 4.588 4.320 0.001 0.000 0.262 104 K C -2.306 174.346 176.600 0.086 0.000 0.992 104 K CA -1.782 54.546 56.287 0.068 0.000 0.927 104 K CB -0.438 32.091 32.500 0.048 0.000 0.956 104 K HN 0.546 nan 8.250 nan 0.000 0.495 105 P HA -0.035 nan 4.420 nan 0.000 0.266 105 P C 0.115 177.449 177.300 0.058 0.000 1.195 105 P CA 0.198 63.271 63.100 -0.045 0.000 0.768 105 P CB 0.127 31.737 31.700 -0.149 0.000 0.838 106 F N 0.734 120.742 119.950 0.096 0.000 2.721 106 F HA 0.523 5.050 4.527 0.000 0.000 0.301 106 F C 0.538 176.418 175.800 0.132 0.000 1.096 106 F CA -0.409 57.671 58.000 0.133 0.000 1.308 106 F CB 0.218 39.338 39.000 0.200 0.000 1.086 106 F HN 0.088 nan 8.300 nan 0.000 0.587 107 M N 0.505 119.953 119.600 -0.253 0.000 2.413 107 M HA 0.466 4.947 4.480 0.001 0.000 0.287 107 M C -1.487 174.564 176.300 -0.415 0.000 1.186 107 M CA -0.355 54.794 55.300 -0.251 0.000 0.927 107 M CB 2.306 34.759 32.600 -0.244 0.000 1.715 107 M HN -0.108 nan 8.290 nan 0.000 0.478 108 S N 5.108 120.616 115.700 -0.319 0.000 2.472 108 S HA 0.886 5.356 4.470 0.001 0.000 0.303 108 S C -1.007 173.381 174.600 -0.353 0.000 1.099 108 S CA -0.797 57.211 58.200 -0.320 0.000 1.077 108 S CB 1.365 64.445 63.200 -0.200 0.000 1.031 108 S HN 0.565 nan 8.310 nan 0.000 0.487 109 L N -0.123 120.869 121.223 -0.386 0.000 2.947 109 L HA 1.034 5.374 4.340 0.001 0.000 0.272 109 L C -0.384 176.312 176.870 -0.291 0.000 1.071 109 L CA -0.847 53.792 54.840 -0.336 0.000 0.987 109 L CB 0.827 42.626 42.059 -0.434 0.000 1.577 109 L HN 0.779 nan 8.230 nan 0.000 0.373 110 G N -0.322 108.331 108.800 -0.244 0.000 2.677 110 G HA2 0.591 4.551 3.960 0.001 0.000 0.291 110 G HA3 0.591 4.551 3.960 0.001 0.000 0.291 110 G C -1.297 173.465 174.900 -0.231 0.000 1.435 110 G CA -0.817 44.132 45.100 -0.252 0.000 0.826 110 G HN 0.613 nan 8.290 nan 0.000 0.491 111 I N 1.540 121.925 120.570 -0.309 0.000 2.648 111 I HA 0.313 4.484 4.170 0.001 0.000 0.284 111 I C 0.933 176.954 176.117 -0.160 0.000 1.153 111 I CA 0.451 61.594 61.300 -0.261 0.000 1.426 111 I CB 1.052 38.805 38.000 -0.412 0.000 1.381 111 I HN 0.614 nan 8.210 nan 0.000 0.571 112 S N 6.150 121.797 115.700 -0.090 0.000 2.685 112 S HA 0.704 5.174 4.470 0.001 0.000 0.282 112 S C -0.782 173.805 174.600 -0.023 0.000 1.159 112 S CA -0.987 57.188 58.200 -0.041 0.000 0.833 112 S CB 1.766 64.957 63.200 -0.015 0.000 1.151 112 S HN 0.400 nan 8.310 nan 0.000 0.485 113 I N 1.577 122.144 120.570 -0.004 0.000 2.354 113 I HA 0.404 4.574 4.170 0.001 0.000 0.292 113 I C -0.298 175.835 176.117 0.027 0.000 0.989 113 I CA -0.496 60.802 61.300 -0.005 0.000 1.188 113 I CB 1.686 39.675 38.000 -0.018 0.000 1.342 113 I HN 0.643 nan 8.210 nan 0.000 0.457 114 M N 8.609 128.242 119.600 0.055 0.000 2.268 114 M HA 0.642 5.122 4.480 0.001 0.000 0.344 114 M C -1.146 175.206 176.300 0.088 0.000 1.106 114 M CA -0.481 54.881 55.300 0.104 0.000 1.010 114 M CB 1.360 34.078 32.600 0.196 0.000 1.649 114 M HN 0.627 nan 8.290 nan 0.000 0.443 115 I N 0.985 121.599 120.570 0.072 0.000 3.042 115 I HA 0.652 4.822 4.170 0.001 0.000 0.310 115 I C -1.178 174.980 176.117 0.068 0.000 1.117 115 I CA -1.233 60.102 61.300 0.059 0.000 1.003 115 I CB 1.906 39.926 38.000 0.033 0.000 1.228 115 I HN 0.603 nan 8.210 nan 0.000 0.443 116 K N 2.952 123.393 120.400 0.067 0.000 2.298 116 K HA 0.269 4.589 4.320 0.001 0.000 0.280 116 K C -0.507 176.120 176.600 0.046 0.000 1.032 116 K CA -0.090 56.234 56.287 0.062 0.000 0.958 116 K CB 0.753 33.292 32.500 0.065 0.000 0.978 116 K HN 0.563 nan 8.250 nan 0.000 0.472 117 K N 2.449 122.873 120.400 0.041 0.000 2.511 117 K HA 0.047 4.367 4.320 0.001 0.000 0.280 117 K C 0.736 177.353 176.600 0.029 0.000 1.008 117 K CA 1.299 57.605 56.287 0.033 0.000 1.050 117 K CB 0.135 32.653 32.500 0.030 0.000 0.889 117 K HN 0.930 nan 8.250 nan 0.000 0.484 118 G N 2.185 110.999 108.800 0.024 0.000 2.213 118 G HA2 -0.234 3.726 3.960 0.001 0.000 0.226 118 G HA3 -0.234 3.726 3.960 0.001 0.000 0.226 118 G C 0.198 175.110 174.900 0.020 0.000 0.992 118 G CA -0.140 44.972 45.100 0.021 0.000 0.632 118 G HN 0.577 nan 8.290 nan 0.000 0.511 119 T N 4.148 118.716 114.554 0.023 0.000 2.853 119 T HA 0.441 4.791 4.350 0.001 0.000 0.298 119 T C -1.518 173.188 174.700 0.010 0.000 0.978 119 T CA 0.268 62.380 62.100 0.020 0.000 1.152 119 T CB 1.561 70.444 68.868 0.024 0.000 0.914 119 T HN 0.236 nan 8.240 nan 0.000 0.539 120 P HA 0.268 nan 4.420 nan 0.000 0.226 120 P C -0.911 176.383 177.300 -0.010 0.000 1.783 120 P CA -0.048 63.051 63.100 -0.000 0.000 0.980 120 P CB -0.257 31.444 31.700 0.001 0.000 1.967 121 I N 1.037 121.599 120.570 -0.013 0.000 2.619 121 I HA 0.234 4.404 4.170 0.001 0.000 0.292 121 I C 0.902 177.008 176.117 -0.019 0.000 1.100 121 I CA -0.563 60.720 61.300 -0.028 0.000 1.043 121 I CB 2.543 40.516 38.000 -0.045 0.000 1.239 121 I HN 0.122 nan 8.210 nan 0.000 0.420 122 E N 3.359 123.547 120.200 -0.021 0.000 2.639 122 E HA 0.172 4.522 4.350 0.001 0.000 0.225 122 E C -0.239 176.355 176.600 -0.009 0.000 0.921 122 E CA 0.112 56.505 56.400 -0.011 0.000 1.184 122 E CB 0.901 30.598 29.700 -0.006 0.000 1.160 122 E HN 0.699 nan 8.360 nan 0.000 0.547 123 S N -1.687 114.002 115.700 -0.018 0.000 2.643 123 S HA 0.630 5.100 4.470 0.001 0.000 0.270 123 S C 0.704 175.294 174.600 -0.015 0.000 1.166 123 S CA -0.352 57.846 58.200 -0.004 0.000 0.815 123 S CB 0.892 64.094 63.200 0.004 0.000 1.139 123 S HN 0.028 nan 8.310 nan 0.000 0.472 124 A N 0.455 123.297 122.820 0.037 0.000 1.930 124 A HA 0.045 4.365 4.320 0.001 0.000 0.217 124 A C 1.896 179.492 177.584 0.019 0.000 1.175 124 A CA 1.693 53.768 52.037 0.063 0.000 0.627 124 A CB -1.097 18.075 19.000 0.286 0.000 0.815 124 A HN 0.937 nan 8.150 nan 0.000 0.443 125 E N -0.118 120.095 120.200 0.021 0.000 2.110 125 E HA -0.221 4.129 4.350 0.001 0.000 0.193 125 E C 1.162 177.742 176.600 -0.034 0.000 0.988 125 E CA 1.256 57.653 56.400 -0.005 0.000 0.804 125 E CB -0.067 29.626 29.700 -0.012 0.000 0.745 125 E HN 0.541 nan 8.360 nan 0.000 0.458 126 D N 0.467 120.838 120.400 -0.047 0.000 2.097 126 D HA -0.168 4.472 4.640 0.001 0.000 0.195 126 D C 2.127 178.363 176.300 -0.107 0.000 0.989 126 D CA 0.827 54.790 54.000 -0.062 0.000 0.827 126 D CB -0.255 40.512 40.800 -0.055 0.000 0.966 126 D HN 0.254 nan 8.370 nan 0.000 0.456 127 L N 1.121 122.231 121.223 -0.189 0.000 2.042 127 L HA -0.192 4.148 4.340 0.001 0.000 0.210 127 L C 2.602 179.301 176.870 -0.286 0.000 1.076 127 L CA 1.483 56.099 54.840 -0.373 0.000 0.749 127 L CB -0.543 41.054 42.059 -0.770 0.000 0.893 127 L HN 0.088 nan 8.230 nan 0.000 0.432 128 S N -0.631 114.972 115.700 -0.162 0.000 2.447 128 S HA -0.161 4.310 4.470 0.001 0.000 0.233 128 S C 1.659 176.254 174.600 -0.008 0.000 1.006 128 S CA 0.763 58.956 58.200 -0.012 0.000 0.957 128 S CB -0.233 63.000 63.200 0.055 0.000 0.773 128 S HN 0.397 nan 8.310 nan 0.000 0.507 129 K N 1.048 121.429 120.400 -0.032 0.000 2.410 129 K HA 0.177 4.497 4.320 0.001 0.000 0.200 129 K C 0.083 176.665 176.600 -0.029 0.000 1.023 129 K CA -0.079 56.195 56.287 -0.022 0.000 1.149 129 K CB 0.234 32.723 32.500 -0.019 0.000 0.859 129 K HN 0.695 nan 8.250 nan 0.000 0.514 130 Q N -2.366 117.408 119.800 -0.044 0.000 2.565 130 Q HA 0.348 4.688 4.340 0.001 0.000 0.294 130 Q C -0.013 175.947 176.000 -0.066 0.000 1.005 130 Q CA -0.844 54.933 55.803 -0.042 0.000 0.771 130 Q CB 1.292 30.009 28.738 -0.036 0.000 1.486 130 Q HN -0.132 nan 8.270 nan 0.000 0.422 131 T N -1.315 113.207 114.554 -0.052 0.000 2.969 131 T HA 0.060 4.410 4.350 0.001 0.000 0.258 131 T C 0.917 175.605 174.700 -0.020 0.000 0.962 131 T CA 0.454 62.511 62.100 -0.072 0.000 0.903 131 T CB 0.181 69.024 68.868 -0.042 0.000 1.177 131 T HN 0.670 nan 8.240 nan 0.000 0.511 132 E N 1.983 122.181 120.200 -0.002 0.000 2.097 132 E HA -0.067 4.283 4.350 0.001 0.000 0.196 132 E C 0.204 176.827 176.600 0.039 0.000 1.000 132 E CA 1.067 57.477 56.400 0.018 0.000 0.804 132 E CB -0.320 29.388 29.700 0.013 0.000 0.740 132 E HN 0.530 nan 8.360 nan 0.000 0.454 133 I N 1.178 121.773 120.570 0.042 0.000 2.312 133 I HA 0.330 4.501 4.170 0.001 0.000 0.290 133 I C 0.060 176.259 176.117 0.137 0.000 1.008 133 I CA -0.744 60.604 61.300 0.080 0.000 1.226 133 I CB 1.329 39.360 38.000 0.051 0.000 1.371 133 I HN 0.087 nan 8.210 nan 0.000 0.468 134 A N 7.047 129.975 122.820 0.180 0.000 2.332 134 A HA 0.681 5.002 4.320 0.001 0.000 0.258 134 A C -0.914 176.799 177.584 0.216 0.000 1.087 134 A CA 0.004 52.180 52.037 0.231 0.000 0.802 134 A CB 0.427 19.604 19.000 0.295 0.000 1.042 134 A HN 0.708 nan 8.150 nan 0.000 0.489 135 Y N -2.121 118.226 120.300 0.079 0.000 2.552 135 Y HA 0.738 5.289 4.550 0.000 0.000 0.337 135 Y C -0.005 175.867 175.900 -0.047 0.000 1.094 135 Y CA -0.545 57.427 58.100 -0.214 0.000 1.028 135 Y CB 0.704 39.063 38.460 -0.168 0.000 1.321 135 Y HN 1.074 nan 8.280 nan 0.000 0.456 136 G N -0.086 108.728 108.800 0.023 0.000 2.815 136 G HA2 0.628 4.588 3.960 0.001 0.000 0.305 136 G HA3 0.628 4.588 3.960 0.001 0.000 0.305 136 G C -1.543 173.506 174.900 0.248 0.000 1.277 136 G CA -0.442 44.714 45.100 0.093 0.000 0.795 136 G HN 0.875 nan 8.290 nan 0.000 0.528 137 T N -1.569 113.237 114.554 0.421 0.000 2.731 137 T HA 0.512 4.862 4.350 0.001 0.000 0.300 137 T C -1.656 173.385 174.700 0.569 0.000 1.283 137 T CA -0.382 61.921 62.100 0.339 0.000 1.005 137 T CB 1.380 70.395 68.868 0.245 0.000 1.420 137 T HN 0.838 nan 8.240 nan 0.000 0.503 138 L N 2.858 124.313 121.223 0.388 0.000 2.367 138 L HA 0.485 4.825 4.340 0.001 0.000 0.275 138 L C -0.073 176.953 176.870 0.261 0.000 1.129 138 L CA 0.006 55.072 54.840 0.377 0.000 0.839 138 L CB 0.589 42.833 42.059 0.308 0.000 1.133 138 L HN 0.693 nan 8.230 nan 0.000 0.453 139 D N 2.547 123.083 120.400 0.227 0.000 2.382 139 D HA 0.233 4.873 4.640 0.001 0.000 0.245 139 D C 0.522 176.888 176.300 0.109 0.000 1.120 139 D CA 0.922 54.978 54.000 0.093 0.000 0.890 139 D CB 0.840 41.689 40.800 0.082 0.000 1.201 139 D HN 0.716 nan 8.370 nan 0.000 0.433 140 S N 0.606 116.341 115.700 0.059 0.000 3.476 140 S HA -0.099 4.371 4.470 0.001 0.000 0.309 140 S C 0.377 175.076 174.600 0.165 0.000 1.222 140 S CA 0.667 58.927 58.200 0.099 0.000 0.922 140 S CB -1.758 61.510 63.200 0.115 0.000 1.023 140 S HN 0.805 nan 8.310 nan 0.000 0.591 141 G N 0.680 109.558 108.800 0.130 0.000 2.537 141 G HA2 0.608 4.568 3.960 0.001 0.000 0.323 141 G HA3 0.608 4.568 3.960 0.001 0.000 0.323 141 G C 0.687 175.621 174.900 0.057 0.000 1.207 141 G CA 0.044 45.202 45.100 0.096 0.000 0.976 141 G HN 0.660 nan 8.290 nan 0.000 0.487 142 S N -0.893 114.812 115.700 0.008 0.000 2.428 142 S HA -0.104 4.367 4.470 0.001 0.000 0.230 142 S C 1.989 176.608 174.600 0.032 0.000 1.014 142 S CA 1.806 60.016 58.200 0.016 0.000 0.957 142 S CB -0.323 62.861 63.200 -0.025 0.000 0.784 142 S HN 0.441 nan 8.310 nan 0.000 0.499 143 T N 2.203 116.776 114.554 0.032 0.000 2.777 143 T HA 0.000 4.351 4.350 0.001 0.000 0.266 143 T C 1.734 176.608 174.700 0.290 0.000 1.040 143 T CA 1.478 63.647 62.100 0.115 0.000 1.141 143 T CB -0.271 68.650 68.868 0.089 0.000 0.868 143 T HN 0.543 nan 8.240 nan 0.000 0.444 144 K N 0.781 121.306 120.400 0.208 0.000 2.057 144 K HA -0.144 4.177 4.320 0.001 0.000 0.207 144 K C 2.182 178.767 176.600 -0.024 0.000 1.049 144 K CA 1.212 57.613 56.287 0.189 0.000 0.931 144 K CB 0.054 32.597 32.500 0.071 0.000 0.714 144 K HN 0.129 nan 8.250 nan 0.000 0.440 145 E N 0.105 120.281 120.200 -0.040 0.000 2.150 145 E HA -0.179 4.171 4.350 0.001 0.000 0.193 145 E C 1.716 178.221 176.600 -0.158 0.000 0.985 145 E CA 0.773 57.092 56.400 -0.136 0.000 0.814 145 E CB -0.310 29.363 29.700 -0.045 0.000 0.752 145 E HN 0.361 nan 8.360 nan 0.000 0.466 146 F N 0.624 120.455 119.950 -0.198 0.000 2.102 146 F HA -0.202 4.325 4.527 0.000 0.000 0.298 146 F C 1.997 177.580 175.800 -0.362 0.000 1.105 146 F CA 1.274 59.101 58.000 -0.289 0.000 1.239 146 F CB -0.391 38.385 39.000 -0.374 0.000 0.991 146 F HN -0.113 nan 8.300 nan 0.000 0.474 147 F N 0.633 120.432 119.950 -0.253 0.000 2.186 147 F HA -0.083 4.444 4.527 0.001 0.000 0.299 147 F C 2.731 178.095 175.800 -0.727 0.000 1.090 147 F CA 1.687 59.505 58.000 -0.303 0.000 1.307 147 F CB -0.746 38.332 39.000 0.131 0.000 1.019 147 F HN -0.102 nan 8.300 nan 0.000 0.489 148 R N 0.688 120.554 120.500 -1.056 0.000 2.096 148 R HA -0.124 4.216 4.340 0.001 0.000 0.235 148 R C 1.884 177.770 176.300 -0.691 0.000 1.127 148 R CA 1.491 56.664 56.100 -1.544 0.000 0.968 148 R CB -0.063 29.542 30.300 -1.158 0.000 0.861 148 R HN 0.239 nan 8.270 nan 0.000 0.440 149 R N -0.537 119.665 120.500 -0.497 0.000 2.290 149 R HA 0.133 4.473 4.340 0.001 0.000 0.197 149 R C 0.752 176.862 176.300 -0.318 0.000 0.913 149 R CA -0.027 55.878 56.100 -0.325 0.000 1.040 149 R CB 0.386 30.534 30.300 -0.253 0.000 0.992 149 R HN -0.044 nan 8.270 nan 0.000 0.500 150 S N 1.208 116.630 115.700 -0.463 0.000 2.549 150 S HA 0.040 4.510 4.470 0.001 0.000 0.283 150 S C 0.793 175.307 174.600 -0.143 0.000 1.320 150 S CA -0.118 57.842 58.200 -0.400 0.000 1.058 150 S CB 0.552 63.378 63.200 -0.622 0.000 0.882 150 S HN 0.039 nan 8.310 nan 0.000 0.498 151 K N 3.580 123.925 120.400 -0.091 0.000 2.372 151 K HA 0.257 4.578 4.320 0.001 0.000 0.200 151 K C -0.111 176.477 176.600 -0.019 0.000 1.022 151 K CA -0.127 56.141 56.287 -0.033 0.000 1.125 151 K CB 0.070 32.550 32.500 -0.033 0.000 0.855 151 K HN 0.548 nan 8.250 nan 0.000 0.524 152 I N 1.573 122.130 120.570 -0.021 0.000 2.471 152 I HA 0.007 4.178 4.170 0.001 0.000 0.286 152 I C 1.827 177.895 176.117 -0.083 0.000 1.079 152 I CA -0.067 61.184 61.300 -0.082 0.000 1.398 152 I CB 0.611 38.509 38.000 -0.169 0.000 1.403 152 I HN 0.036 nan 8.210 nan 0.000 0.530 153 A N 7.011 129.779 122.820 -0.087 0.000 1.882 153 A HA -0.236 4.084 4.320 0.001 0.000 0.220 153 A C 2.302 179.871 177.584 -0.025 0.000 1.253 153 A CA 2.698 54.709 52.037 -0.043 0.000 0.664 153 A CB -1.002 17.965 19.000 -0.054 0.000 0.838 153 A HN 0.652 nan 8.150 nan 0.000 0.460 154 V N -1.148 118.684 119.914 -0.138 0.000 2.332 154 V HA -0.208 3.912 4.120 0.001 0.000 0.248 154 V C 2.284 178.486 176.094 0.181 0.000 1.055 154 V CA 2.631 64.890 62.300 -0.069 0.000 1.038 154 V CB -0.746 30.942 31.823 -0.224 0.000 0.651 154 V HN 0.505 nan 8.190 nan 0.000 0.450 155 F N 0.539 120.618 119.950 0.216 0.000 2.259 155 F HA -0.000 4.527 4.527 0.000 0.000 0.298 155 F C 2.388 178.423 175.800 0.391 0.000 1.088 155 F CA 1.221 59.442 58.000 0.367 0.000 1.358 155 F CB -1.243 37.820 39.000 0.106 0.000 1.040 155 F HN 0.293 nan 8.300 nan 0.000 0.505 156 D N 0.852 121.481 120.400 0.381 0.000 2.117 156 D HA -0.205 4.435 4.640 0.001 0.000 0.197 156 D C 2.201 178.712 176.300 0.351 0.000 0.987 156 D CA 1.162 55.358 54.000 0.326 0.000 0.829 156 D CB -0.041 40.866 40.800 0.180 0.000 0.961 156 D HN 0.281 nan 8.370 nan 0.000 0.460 157 K N -0.289 120.279 120.400 0.281 0.000 2.057 157 K HA -0.099 4.221 4.320 0.001 0.000 0.206 157 K C 2.443 179.236 176.600 0.321 0.000 1.050 157 K CA 0.843 57.275 56.287 0.241 0.000 0.935 157 K CB -0.024 32.579 32.500 0.171 0.000 0.715 157 K HN 0.131 nan 8.250 nan 0.000 0.439 158 M N -0.335 119.524 119.600 0.432 0.000 2.117 158 M HA -0.187 4.293 4.480 0.001 0.000 0.262 158 M C 2.082 178.653 176.300 0.453 0.000 1.065 158 M CA 1.552 57.158 55.300 0.510 0.000 1.114 158 M CB -0.443 32.489 32.600 0.553 0.000 1.361 158 M HN 0.419 nan 8.290 nan 0.000 0.408 159 W N 1.204 122.690 121.300 0.309 0.000 2.355 159 W HA -0.192 4.468 4.660 0.001 0.000 0.309 159 W C 1.715 178.325 176.519 0.153 0.000 1.206 159 W CA 1.739 59.223 57.345 0.231 0.000 1.284 159 W CB -0.352 29.276 29.460 0.280 0.000 1.145 159 W HN 0.153 nan 8.180 nan 0.000 0.502 160 T N 0.550 115.141 114.554 0.062 0.000 2.699 160 T HA -0.337 4.013 4.350 0.001 0.000 0.268 160 T C 1.317 175.922 174.700 -0.158 0.000 1.036 160 T CA 2.188 64.229 62.100 -0.098 0.000 1.147 160 T CB -0.925 67.981 68.868 0.064 0.000 0.862 160 T HN 0.412 nan 8.240 nan 0.000 0.446 161 Y N 1.437 121.653 120.300 -0.139 0.000 2.133 161 Y HA -0.026 4.524 4.550 0.000 0.000 0.287 161 Y C 2.296 177.992 175.900 -0.340 0.000 1.134 161 Y CA 1.183 59.164 58.100 -0.198 0.000 1.133 161 Y CB -0.500 37.869 38.460 -0.152 0.000 0.987 161 Y HN 0.097 nan 8.280 nan 0.000 0.502 162 M N 0.863 120.005 119.600 -0.762 0.000 2.108 162 M HA -0.213 4.268 4.480 0.001 0.000 0.261 162 M C 2.364 178.203 176.300 -0.767 0.000 1.066 162 M CA 2.350 57.091 55.300 -0.931 0.000 1.107 162 M CB -0.494 31.839 32.600 -0.445 0.000 1.356 162 M HN 0.380 nan 8.290 nan 0.000 0.406 163 R N -0.518 119.517 120.500 -0.776 0.000 2.152 163 R HA -0.037 4.303 4.340 0.001 0.000 0.232 163 R C 1.376 177.451 176.300 -0.375 0.000 1.117 163 R CA 1.753 57.472 56.100 -0.634 0.000 0.981 163 R CB -0.474 29.175 30.300 -1.085 0.000 0.870 163 R HN 0.154 nan 8.270 nan 0.000 0.451 164 S N 0.254 115.703 115.700 -0.418 0.000 2.524 164 S HA 0.320 4.790 4.470 0.001 0.000 0.215 164 S C 0.531 174.944 174.600 -0.312 0.000 0.986 164 S CA -0.060 57.968 58.200 -0.287 0.000 0.911 164 S CB 0.826 63.897 63.200 -0.216 0.000 0.805 164 S HN 0.529 nan 8.310 nan 0.000 0.501 165 A N 2.356 124.870 122.820 -0.509 0.000 2.540 165 A HA 0.316 4.636 4.320 0.001 0.000 0.239 165 A C 0.185 177.597 177.584 -0.286 0.000 1.061 165 A CA 0.475 52.214 52.037 -0.498 0.000 0.758 165 A CB 0.185 18.683 19.000 -0.838 0.000 0.991 165 A HN 0.184 nan 8.150 nan 0.000 0.502 166 E N 2.074 122.164 120.200 -0.183 0.000 2.274 166 E HA 0.417 4.767 4.350 0.001 0.000 0.269 166 E C -2.432 174.119 176.600 -0.081 0.000 0.891 166 E CA -1.276 55.054 56.400 -0.116 0.000 0.784 166 E CB 1.064 30.713 29.700 -0.084 0.000 1.225 166 E HN 0.623 nan 8.360 nan 0.000 0.412 167 P HA 0.066 nan 4.420 nan 0.000 0.271 167 P C -0.157 177.071 177.300 -0.120 0.000 1.233 167 P CA -0.285 62.767 63.100 -0.080 0.000 0.789 167 P CB 0.525 32.185 31.700 -0.066 0.000 0.951 168 S N -0.034 115.606 115.700 -0.100 0.000 2.552 168 S HA 0.039 4.509 4.470 0.001 0.000 0.289 168 S C 0.989 175.476 174.600 -0.188 0.000 1.304 168 S CA -0.300 57.824 58.200 -0.127 0.000 1.063 168 S CB -0.039 63.168 63.200 0.011 0.000 0.848 168 S HN 0.328 nan 8.310 nan 0.000 0.499 169 V N 3.172 122.851 119.914 -0.393 0.000 3.647 169 V HA 0.445 4.565 4.120 0.001 0.000 0.279 169 V C 0.050 176.025 176.094 -0.198 0.000 1.314 169 V CA -0.217 61.919 62.300 -0.272 0.000 1.125 169 V CB -1.149 30.460 31.823 -0.356 0.000 0.907 169 V HN 0.605 nan 8.190 nan 0.000 0.434 170 F N 1.648 121.655 119.950 0.094 0.000 2.371 170 F HA 0.720 5.248 4.527 0.001 0.000 0.329 170 F C 0.351 176.226 175.800 0.124 0.000 1.107 170 F CA -0.848 57.242 58.000 0.151 0.000 1.137 170 F CB 1.532 40.600 39.000 0.114 0.000 1.214 170 F HN 0.043 nan 8.300 nan 0.000 0.536 171 V N 0.222 120.363 119.914 0.378 0.000 3.074 171 V HA 0.594 4.715 4.120 0.001 0.000 0.314 171 V C 0.525 176.744 176.094 0.208 0.000 1.117 171 V CA -1.094 61.334 62.300 0.214 0.000 1.014 171 V CB 2.171 34.074 31.823 0.134 0.000 1.057 171 V HN 0.777 nan 8.190 nan 0.000 0.438 172 R N 0.515 121.095 120.500 0.134 0.000 2.173 172 R HA 0.201 4.541 4.340 0.001 0.000 0.208 172 R C 0.523 176.904 176.300 0.136 0.000 1.035 172 R CA 1.270 57.443 56.100 0.121 0.000 1.004 172 R CB 0.212 30.558 30.300 0.076 0.000 0.917 172 R HN 0.983 nan 8.270 nan 0.000 0.462 173 T N -4.564 110.071 114.554 0.134 0.000 2.883 173 T HA 0.207 4.558 4.350 0.001 0.000 0.301 173 T C 0.770 175.572 174.700 0.170 0.000 1.158 173 T CA -0.793 61.398 62.100 0.151 0.000 1.007 173 T CB 2.090 71.014 68.868 0.093 0.000 1.186 173 T HN -0.215 nan 8.240 nan 0.000 0.499 174 T N 1.325 116.014 114.554 0.226 0.000 2.720 174 T HA -0.065 4.286 4.350 0.001 0.000 0.268 174 T C 2.393 177.156 174.700 0.106 0.000 1.037 174 T CA 1.772 64.026 62.100 0.256 0.000 1.144 174 T CB -0.812 68.230 68.868 0.290 0.000 0.864 174 T HN 0.865 nan 8.240 nan 0.000 0.444 175 A N 1.354 124.228 122.820 0.089 0.000 1.908 175 A HA -0.194 4.126 4.320 0.001 0.000 0.218 175 A C 2.227 179.803 177.584 -0.014 0.000 1.181 175 A CA 1.983 54.047 52.037 0.045 0.000 0.627 175 A CB -0.630 18.398 19.000 0.047 0.000 0.818 175 A HN 0.610 nan 8.150 nan 0.000 0.445 176 E N -0.687 119.500 120.200 -0.022 0.000 2.110 176 E HA -0.118 4.232 4.350 0.001 0.000 0.193 176 E C 2.088 178.587 176.600 -0.168 0.000 0.988 176 E CA 0.957 57.319 56.400 -0.064 0.000 0.804 176 E CB -0.369 29.314 29.700 -0.028 0.000 0.745 176 E HN 0.543 nan 8.360 nan 0.000 0.458 177 G N 0.503 109.118 108.800 -0.308 0.000 2.402 177 G HA2 -0.213 3.747 3.960 0.001 0.000 0.216 177 G HA3 -0.213 3.747 3.960 0.001 0.000 0.216 177 G C 1.650 176.251 174.900 -0.499 0.000 1.162 177 G CA 0.870 45.509 45.100 -0.768 0.000 0.777 177 G HN 0.214 nan 8.290 nan 0.000 0.539 178 V N 1.588 121.337 119.914 -0.274 0.000 2.343 178 V HA -0.121 3.999 4.120 0.001 0.000 0.247 178 V C 3.321 179.398 176.094 -0.028 0.000 1.051 178 V CA 1.978 64.244 62.300 -0.057 0.000 1.036 178 V CB -0.851 30.989 31.823 0.030 0.000 0.654 178 V HN 0.465 nan 8.190 nan 0.000 0.451 179 A N -0.043 122.745 122.820 -0.052 0.000 1.933 179 A HA -0.253 4.068 4.320 0.001 0.000 0.218 179 A C 2.398 179.952 177.584 -0.051 0.000 1.175 179 A CA 2.036 54.051 52.037 -0.037 0.000 0.628 179 A CB -0.550 18.426 19.000 -0.041 0.000 0.814 179 A HN 0.495 nan 8.150 nan 0.000 0.444 180 R N -0.507 119.930 120.500 -0.105 0.000 2.092 180 R HA -0.073 4.267 4.340 0.001 0.000 0.231 180 R C 1.903 178.207 176.300 0.007 0.000 1.119 180 R CA 1.598 57.599 56.100 -0.165 0.000 0.970 180 R CB -0.355 29.677 30.300 -0.448 0.000 0.864 180 R HN 0.299 nan 8.270 nan 0.000 0.440 181 V N 0.908 120.913 119.914 0.151 0.000 2.295 181 V HA -0.232 3.888 4.120 0.001 0.000 0.246 181 V C 2.318 178.485 176.094 0.122 0.000 1.049 181 V CA 1.994 64.437 62.300 0.238 0.000 1.024 181 V CB -0.476 31.470 31.823 0.205 0.000 0.648 181 V HN 0.375 nan 8.190 nan 0.000 0.447 182 R N -0.050 120.492 120.500 0.070 0.000 2.152 182 R HA -0.131 4.209 4.340 0.001 0.000 0.232 182 R C 1.992 178.312 176.300 0.034 0.000 1.117 182 R CA 1.083 57.211 56.100 0.047 0.000 0.981 182 R CB -0.145 30.174 30.300 0.031 0.000 0.870 182 R HN 0.354 nan 8.270 nan 0.000 0.451 183 K N -0.512 119.901 120.400 0.021 0.000 2.367 183 K HA 0.051 4.371 4.320 0.001 0.000 0.194 183 K C 1.480 178.090 176.600 0.016 0.000 1.027 183 K CA 0.460 56.752 56.287 0.009 0.000 1.075 183 K CB 0.695 33.187 32.500 -0.014 0.000 0.845 183 K HN 0.075 nan 8.250 nan 0.000 0.529 184 S N 0.721 116.446 115.700 0.042 0.000 2.603 184 S HA 0.016 4.486 4.470 0.001 0.000 0.220 184 S C 0.351 174.989 174.600 0.064 0.000 0.967 184 S CA -0.154 58.083 58.200 0.062 0.000 0.920 184 S CB -0.360 62.924 63.200 0.139 0.000 0.773 184 S HN 0.231 nan 8.310 nan 0.000 0.529 185 K N 0.421 120.852 120.400 0.053 0.000 3.069 185 K HA -0.185 4.136 4.320 0.001 0.000 0.267 185 K C 0.846 177.478 176.600 0.053 0.000 1.082 185 K CA 0.328 56.642 56.287 0.045 0.000 0.782 185 K CB -2.206 30.314 32.500 0.034 0.000 1.230 185 K HN 0.982 nan 8.250 nan 0.000 0.488 186 G N -0.197 108.645 108.800 0.071 0.000 2.175 186 G HA2 -0.290 3.670 3.960 0.001 0.000 0.244 186 G HA3 -0.290 3.670 3.960 0.001 0.000 0.244 186 G C 0.534 175.484 174.900 0.083 0.000 0.982 186 G CA 0.402 45.544 45.100 0.070 0.000 0.641 186 G HN 0.180 nan 8.290 nan 0.000 0.527 187 K N -0.702 119.762 120.400 0.106 0.000 2.404 187 K HA 0.290 4.610 4.320 0.001 0.000 0.194 187 K C -0.147 176.577 176.600 0.206 0.000 1.023 187 K CA -0.088 56.271 56.287 0.121 0.000 1.094 187 K CB 0.281 32.839 32.500 0.096 0.000 0.841 187 K HN 0.578 nan 8.250 nan 0.000 0.523 188 Y N 0.092 120.433 120.300 0.068 0.000 2.433 188 Y HA 0.483 5.033 4.550 0.001 0.000 0.337 188 Y C -1.447 174.528 175.900 0.125 0.000 1.026 188 Y CA -1.356 56.802 58.100 0.097 0.000 1.037 188 Y CB 1.528 40.029 38.460 0.068 0.000 1.245 188 Y HN -0.034 nan 8.280 nan 0.000 0.443 189 A N 4.957 127.543 122.820 -0.390 0.000 2.355 189 A HA 0.672 4.992 4.320 0.001 0.000 0.324 189 A C -2.411 174.928 177.584 -0.408 0.000 1.117 189 A CA -0.568 51.327 52.037 -0.237 0.000 0.785 189 A CB 0.898 19.829 19.000 -0.115 0.000 1.254 189 A HN 0.698 nan 8.150 nan 0.000 0.453 190 Y N 1.603 121.754 120.300 -0.248 0.000 2.376 190 Y HA 0.595 5.145 4.550 0.001 0.000 0.340 190 Y C -1.001 174.900 175.900 0.001 0.000 0.965 190 Y CA -1.167 56.864 58.100 -0.116 0.000 1.078 190 Y CB 1.482 39.990 38.460 0.079 0.000 1.193 190 Y HN 0.565 nan 8.280 nan 0.000 0.452 191 L N 8.111 129.107 121.223 -0.377 0.000 2.257 191 L HA 0.570 4.911 4.340 0.001 0.000 0.290 191 L C -0.651 175.914 176.870 -0.510 0.000 1.044 191 L CA -0.457 54.213 54.840 -0.282 0.000 0.810 191 L CB 0.481 42.493 42.059 -0.078 0.000 1.193 191 L HN 0.656 nan 8.230 nan 0.000 0.425 192 L N 0.043 121.083 121.223 -0.304 0.000 2.600 192 L HA 0.613 4.953 4.340 0.001 0.000 0.257 192 L C -0.878 175.947 176.870 -0.074 0.000 1.048 192 L CA -1.089 53.621 54.840 -0.216 0.000 0.869 192 L CB 1.937 43.905 42.059 -0.152 0.000 1.482 192 L HN 0.358 nan 8.230 nan 0.000 0.408 193 E N 0.670 120.851 120.200 -0.032 0.000 2.392 193 E HA 0.065 4.415 4.350 0.001 0.000 0.264 193 E C 0.928 177.554 176.600 0.043 0.000 1.024 193 E CA 0.470 56.857 56.400 -0.021 0.000 0.903 193 E CB 1.235 30.940 29.700 0.007 0.000 0.963 193 E HN 0.764 nan 8.360 nan 0.000 0.432 194 S N 1.639 117.338 115.700 -0.001 0.000 2.402 194 S HA -0.268 4.202 4.470 0.001 0.000 0.233 194 S C 1.931 176.613 174.600 0.136 0.000 1.030 194 S CA 1.851 60.076 58.200 0.043 0.000 1.003 194 S CB -0.875 62.313 63.200 -0.019 0.000 0.813 194 S HN 0.730 nan 8.310 nan 0.000 0.477 195 T N 0.700 115.345 114.554 0.151 0.000 2.684 195 T HA -0.059 4.292 4.350 0.001 0.000 0.267 195 T C 1.876 176.916 174.700 0.566 0.000 1.036 195 T CA 1.521 63.818 62.100 0.328 0.000 1.148 195 T CB -0.514 68.595 68.868 0.402 0.000 0.863 195 T HN 0.227 nan 8.240 nan 0.000 0.436 196 M N 1.693 121.553 119.600 0.434 0.000 2.200 196 M HA 0.079 4.559 4.480 0.001 0.000 0.265 196 M C 2.331 178.836 176.300 0.342 0.000 1.066 196 M CA 0.950 56.487 55.300 0.395 0.000 1.127 196 M CB -1.613 31.177 32.600 0.317 0.000 1.379 196 M HN 0.290 nan 8.290 nan 0.000 0.420 197 N N 1.060 119.921 118.700 0.268 0.000 2.069 197 N HA -0.168 4.572 4.740 0.001 0.000 0.191 197 N C 1.493 177.139 175.510 0.226 0.000 1.031 197 N CA 1.513 54.692 53.050 0.215 0.000 0.852 197 N CB -0.053 38.525 38.487 0.151 0.000 1.018 197 N HN 0.464 nan 8.380 nan 0.000 0.423 198 E N -1.290 119.079 120.200 0.283 0.000 2.150 198 E HA -0.199 4.151 4.350 0.001 0.000 0.193 198 E C 1.607 178.407 176.600 0.333 0.000 0.985 198 E CA 0.698 57.287 56.400 0.315 0.000 0.814 198 E CB -0.211 29.705 29.700 0.360 0.000 0.752 198 E HN 0.460 nan 8.360 nan 0.000 0.466 199 Y N 1.384 121.826 120.300 0.236 0.000 2.163 199 Y HA -0.153 4.397 4.550 0.001 0.000 0.288 199 Y C 1.935 177.798 175.900 -0.061 0.000 1.136 199 Y CA 1.342 59.382 58.100 -0.100 0.000 1.147 199 Y CB -0.123 38.102 38.460 -0.391 0.000 0.987 199 Y HN -0.087 nan 8.280 nan 0.000 0.509 200 I N 0.293 120.867 120.570 0.007 0.000 2.361 200 I HA -0.255 3.915 4.170 0.001 0.000 0.251 200 I C 2.357 178.436 176.117 -0.064 0.000 1.133 200 I CA 1.707 62.973 61.300 -0.058 0.000 1.413 200 I CB -0.442 37.618 38.000 0.101 0.000 1.073 200 I HN 0.314 nan 8.210 nan 0.000 0.424 201 E N 0.739 120.944 120.200 0.009 0.000 2.338 201 E HA -0.201 4.150 4.350 0.001 0.000 0.197 201 E C 1.456 178.052 176.600 -0.007 0.000 1.007 201 E CA 0.743 57.161 56.400 0.030 0.000 0.849 201 E CB 0.267 30.020 29.700 0.087 0.000 0.774 201 E HN 0.437 nan 8.360 nan 0.000 0.506 202 Q N 0.349 120.097 119.800 -0.086 0.000 2.220 202 Q HA 0.122 4.463 4.340 0.001 0.000 0.205 202 Q C -0.343 175.538 176.000 -0.198 0.000 0.865 202 Q CA 0.155 55.895 55.803 -0.105 0.000 0.960 202 Q CB 0.726 29.397 28.738 -0.112 0.000 1.097 202 Q HN 0.039 nan 8.270 nan 0.000 0.493 203 R N 0.689 121.059 120.500 -0.217 0.000 2.637 203 R HA 0.421 4.761 4.340 0.001 0.000 0.291 203 R C 0.058 176.303 176.300 -0.092 0.000 0.963 203 R CA -0.647 55.333 56.100 -0.200 0.000 0.901 203 R CB 1.389 31.521 30.300 -0.281 0.000 1.160 203 R HN -0.046 nan 8.270 nan 0.000 0.457 204 K N 2.682 123.046 120.400 -0.062 0.000 2.380 204 K HA 0.059 4.380 4.320 0.001 0.000 0.267 204 K C -1.368 175.220 176.600 -0.020 0.000 0.990 204 K CA -0.968 55.302 56.287 -0.028 0.000 0.946 204 K CB 0.444 32.934 32.500 -0.017 0.000 0.937 204 K HN 0.328 nan 8.250 nan 0.000 0.491 205 P HA 0.052 nan 4.420 nan 0.000 0.256 205 P C -0.697 176.604 177.300 0.001 0.000 1.335 205 P CA 0.027 63.127 63.100 -0.000 0.000 0.808 205 P CB -0.484 31.219 31.700 0.006 0.000 1.305 206 c N 1.093 119.690 118.600 -0.005 0.000 4.167 206 c HA -0.117 4.453 4.570 0.001 0.000 0.302 206 c C 1.132 175.231 174.090 0.014 0.000 1.384 206 c CA 0.929 57.259 56.329 0.002 0.000 2.041 206 c CB -3.151 39.361 42.510 0.004 0.000 1.303 206 c HN 0.519 nan 8.230 nan 0.000 0.718 207 D N -0.470 119.941 120.400 0.019 0.000 2.431 207 D HA 0.164 4.805 4.640 0.001 0.000 0.213 207 D C 0.532 176.854 176.300 0.037 0.000 1.130 207 D CA 0.789 54.805 54.000 0.027 0.000 0.834 207 D CB 0.126 40.941 40.800 0.025 0.000 0.985 207 D HN 0.709 nan 8.370 nan 0.000 0.504 208 T N -1.813 112.766 114.554 0.042 0.000 2.916 208 T HA 0.748 5.098 4.350 0.001 0.000 0.292 208 T C -0.051 174.684 174.700 0.058 0.000 1.064 208 T CA -0.948 61.186 62.100 0.057 0.000 1.011 208 T CB 2.374 71.286 68.868 0.074 0.000 1.152 208 T HN 0.241 nan 8.240 nan 0.000 0.510 209 M N -0.456 119.183 119.600 0.066 0.000 2.643 209 M HA 0.569 5.049 4.480 0.001 0.000 0.276 209 M C -1.490 174.852 176.300 0.069 0.000 1.200 209 M CA -1.103 54.237 55.300 0.066 0.000 0.863 209 M CB 2.263 34.894 32.600 0.052 0.000 1.711 209 M HN 0.685 nan 8.290 nan 0.000 0.492 210 K N 1.869 122.312 120.400 0.072 0.000 2.258 210 K HA 0.594 4.914 4.320 0.001 0.000 0.284 210 K C -1.730 174.897 176.600 0.045 0.000 1.051 210 K CA -0.536 55.789 56.287 0.064 0.000 0.923 210 K CB 1.501 34.046 32.500 0.075 0.000 1.046 210 K HN 0.646 nan 8.250 nan 0.000 0.474 211 V N 4.702 124.636 119.914 0.032 0.000 2.555 211 V HA 0.707 4.827 4.120 0.001 0.000 0.302 211 V C 0.016 176.119 176.094 0.014 0.000 1.038 211 V CA 0.913 63.226 62.300 0.021 0.000 0.887 211 V CB 0.836 32.667 31.823 0.013 0.000 0.991 211 V HN 1.169 nan 8.190 nan 0.000 0.434 212 G N 4.363 113.170 108.800 0.012 0.000 2.741 212 G HA2 0.130 4.091 3.960 0.001 0.000 0.222 212 G HA3 0.130 4.091 3.960 0.001 0.000 0.222 212 G C 0.253 175.159 174.900 0.010 0.000 1.364 212 G CA -0.129 44.978 45.100 0.011 0.000 0.866 212 G HN 1.751 nan 8.290 nan 0.000 0.555 213 G N -0.771 108.034 108.800 0.009 0.000 2.531 213 G HA2 0.559 4.519 3.960 0.001 0.000 0.313 213 G HA3 0.559 4.519 3.960 0.001 0.000 0.313 213 G C -0.013 174.883 174.900 -0.007 0.000 1.238 213 G CA -0.178 44.922 45.100 -0.000 0.000 0.994 213 G HN 0.831 nan 8.290 nan 0.000 0.493 214 N N -0.802 117.881 118.700 -0.029 0.000 2.508 214 N HA 0.143 4.883 4.740 0.001 0.000 0.264 214 N C 1.068 176.545 175.510 -0.054 0.000 1.216 214 N CA -0.575 52.438 53.050 -0.061 0.000 0.943 214 N CB 1.580 40.009 38.487 -0.097 0.000 1.113 214 N HN 0.140 nan 8.380 nan 0.000 0.447 215 L N 0.412 121.574 121.223 -0.103 0.000 2.341 215 L HA 0.060 4.400 4.340 0.001 0.000 0.214 215 L C 0.624 177.409 176.870 -0.142 0.000 1.115 215 L CA 1.132 55.929 54.840 -0.072 0.000 0.820 215 L CB -0.585 41.324 42.059 -0.251 0.000 0.944 215 L HN 0.676 nan 8.230 nan 0.000 0.452 216 D N -3.898 116.341 120.400 -0.269 0.000 2.759 216 D HA 0.354 4.995 4.640 0.001 0.000 0.321 216 D C -0.900 175.261 176.300 -0.232 0.000 1.267 216 D CA -0.692 53.147 54.000 -0.269 0.000 0.933 216 D CB 1.050 41.535 40.800 -0.526 0.000 1.431 216 D HN -0.265 nan 8.370 nan 0.000 0.504 217 S N -0.759 114.818 115.700 -0.205 0.000 2.647 217 S HA 0.644 5.114 4.470 0.001 0.000 0.300 217 S C -0.554 173.921 174.600 -0.208 0.000 1.129 217 S CA -0.947 57.140 58.200 -0.189 0.000 1.029 217 S CB 1.278 64.399 63.200 -0.133 0.000 1.007 217 S HN 0.652 nan 8.310 nan 0.000 0.484 218 K N 1.086 121.335 120.400 -0.251 0.000 2.305 218 K HA 0.871 5.191 4.320 0.001 0.000 0.268 218 K C -0.532 175.874 176.600 -0.323 0.000 1.034 218 K CA -1.145 54.983 56.287 -0.264 0.000 0.879 218 K CB 1.135 33.468 32.500 -0.278 0.000 1.506 218 K HN 0.636 nan 8.250 nan 0.000 0.425 219 G N -0.323 108.270 108.800 -0.345 0.000 2.692 219 G HA2 0.552 4.513 3.960 0.001 0.000 0.291 219 G HA3 0.552 4.513 3.960 0.001 0.000 0.291 219 G C -2.008 172.658 174.900 -0.390 0.000 1.423 219 G CA -0.587 44.257 45.100 -0.426 0.000 0.843 219 G HN 0.286 nan 8.290 nan 0.000 0.486 220 Y N -0.333 119.656 120.300 -0.517 0.000 2.334 220 Y HA 0.726 5.276 4.550 0.000 0.000 0.328 220 Y C 0.877 176.429 175.900 -0.579 0.000 1.130 220 Y CA -1.013 56.713 58.100 -0.623 0.000 1.163 220 Y CB 2.077 39.920 38.460 -1.028 0.000 1.207 220 Y HN 0.742 nan 8.280 nan 0.000 0.471 221 G N 1.995 110.839 108.800 0.072 0.000 2.619 221 G HA2 0.621 4.581 3.960 0.001 0.000 0.296 221 G HA3 0.621 4.581 3.960 0.001 0.000 0.296 221 G C -1.399 173.860 174.900 0.598 0.000 1.334 221 G CA -0.963 44.357 45.100 0.366 0.000 0.934 221 G HN 0.543 nan 8.290 nan 0.000 0.476 222 I N 1.440 122.307 120.570 0.496 0.000 2.416 222 I HA 0.408 4.579 4.170 0.001 0.000 0.288 222 I C 0.831 177.012 176.117 0.107 0.000 1.051 222 I CA -0.210 61.252 61.300 0.271 0.000 1.375 222 I CB 1.382 39.474 38.000 0.154 0.000 1.407 222 I HN 0.504 nan 8.210 nan 0.000 0.516 223 A N 5.173 127.953 122.820 -0.068 0.000 2.312 223 A HA 0.844 5.165 4.320 0.001 0.000 0.328 223 A C -0.051 177.373 177.584 -0.267 0.000 1.158 223 A CA -0.371 51.447 52.037 -0.367 0.000 0.821 223 A CB 1.042 19.635 19.000 -0.678 0.000 1.170 223 A HN 0.732 nan 8.150 nan 0.000 0.490 224 T N -0.460 113.918 114.554 -0.293 0.000 2.896 224 T HA 0.718 5.068 4.350 0.001 0.000 0.297 224 T C -3.211 171.344 174.700 -0.241 0.000 1.108 224 T CA -2.030 59.939 62.100 -0.218 0.000 1.004 224 T CB 1.449 70.224 68.868 -0.155 0.000 1.159 224 T HN 0.295 nan 8.240 nan 0.000 0.499 225 P HA 0.232 nan 4.420 nan 0.000 0.267 225 P C -0.434 176.764 177.300 -0.170 0.000 1.200 225 P CA -0.424 62.557 63.100 -0.198 0.000 0.772 225 P CB 0.340 31.945 31.700 -0.158 0.000 0.855 226 K N 2.093 122.390 120.400 -0.171 0.000 2.472 226 K HA 0.209 4.529 4.320 0.001 0.000 0.280 226 K C 1.287 177.832 176.600 -0.093 0.000 1.028 226 K CA 1.495 57.705 56.287 -0.128 0.000 1.045 226 K CB -0.794 31.634 32.500 -0.119 0.000 0.902 226 K HN 0.760 nan 8.250 nan 0.000 0.478 227 G N 2.040 110.796 108.800 -0.074 0.000 2.179 227 G HA2 -0.308 3.652 3.960 0.001 0.000 0.260 227 G HA3 -0.308 3.652 3.960 0.001 0.000 0.260 227 G C 0.150 175.016 174.900 -0.058 0.000 0.977 227 G CA 0.349 45.416 45.100 -0.056 0.000 0.641 227 G HN 0.712 nan 8.290 nan 0.000 0.533 228 S N 0.437 116.092 115.700 -0.075 0.000 2.558 228 S HA 0.423 4.893 4.470 0.001 0.000 0.288 228 S C 2.053 176.617 174.600 -0.060 0.000 1.318 228 S CA 0.984 59.138 58.200 -0.077 0.000 1.056 228 S CB 0.817 63.956 63.200 -0.102 0.000 0.853 228 S HN 1.562 nan 8.310 nan 0.000 0.505 229 S N 5.167 120.834 115.700 -0.055 0.000 2.402 229 S HA -0.073 4.398 4.470 0.001 0.000 0.229 229 S C 1.791 176.370 174.600 -0.036 0.000 1.021 229 S CA 0.948 59.125 58.200 -0.038 0.000 0.974 229 S CB -0.653 62.527 63.200 -0.033 0.000 0.800 229 S HN 0.745 nan 8.310 nan 0.000 0.484 230 L N 1.520 122.706 121.223 -0.062 0.000 2.275 230 L HA 0.046 4.386 4.340 0.001 0.000 0.215 230 L C 2.913 179.766 176.870 -0.027 0.000 1.119 230 L CA 0.758 55.562 54.840 -0.060 0.000 0.790 230 L CB -1.304 40.667 42.059 -0.147 0.000 0.919 230 L HN 0.522 nan 8.230 nan 0.000 0.443 231 G N 0.749 109.527 108.800 -0.038 0.000 2.529 231 G HA2 -0.416 3.544 3.960 0.001 0.000 0.219 231 G HA3 -0.416 3.544 3.960 0.001 0.000 0.219 231 G C 1.332 176.236 174.900 0.006 0.000 1.177 231 G CA 1.436 46.523 45.100 -0.022 0.000 0.773 231 G HN 0.410 nan 8.290 nan 0.000 0.573 232 N N 1.117 119.821 118.700 0.008 0.000 2.043 232 N HA -0.018 4.722 4.740 0.001 0.000 0.193 232 N C 2.422 177.951 175.510 0.031 0.000 1.037 232 N CA 2.103 55.164 53.050 0.018 0.000 0.851 232 N CB -0.517 37.979 38.487 0.014 0.000 1.027 232 N HN 0.280 nan 8.380 nan 0.000 0.422 233 A N -0.009 122.835 122.820 0.041 0.000 1.902 233 A HA -0.078 4.243 4.320 0.001 0.000 0.217 233 A C 2.460 180.086 177.584 0.069 0.000 1.181 233 A CA 1.732 53.806 52.037 0.061 0.000 0.623 233 A CB -0.989 18.064 19.000 0.088 0.000 0.818 233 A HN 0.201 nan 8.150 nan 0.000 0.443 234 V N 0.853 120.812 119.914 0.076 0.000 2.343 234 V HA -0.282 3.838 4.120 0.001 0.000 0.247 234 V C 2.449 178.580 176.094 0.061 0.000 1.051 234 V CA 2.386 64.734 62.300 0.080 0.000 1.036 234 V CB -1.149 30.717 31.823 0.071 0.000 0.654 234 V HN 0.775 nan 8.190 nan 0.000 0.451 235 N N 0.354 119.087 118.700 0.055 0.000 2.084 235 N HA -0.152 4.588 4.740 0.001 0.000 0.190 235 N C 1.673 177.207 175.510 0.041 0.000 1.030 235 N CA 1.718 54.803 53.050 0.057 0.000 0.849 235 N CB -0.307 38.210 38.487 0.049 0.000 1.012 235 N HN 0.446 nan 8.380 nan 0.000 0.423 236 L N -0.353 120.887 121.223 0.028 0.000 2.083 236 L HA -0.060 4.281 4.340 0.001 0.000 0.209 236 L C 2.457 179.319 176.870 -0.012 0.000 1.083 236 L CA 1.104 55.951 54.840 0.011 0.000 0.752 236 L CB -0.671 41.395 42.059 0.013 0.000 0.899 236 L HN 0.248 nan 8.230 nan 0.000 0.433 237 A N -0.124 122.690 122.820 -0.010 0.000 1.902 237 A HA -0.144 4.177 4.320 0.001 0.000 0.217 237 A C 2.359 179.899 177.584 -0.073 0.000 1.181 237 A CA 1.720 53.717 52.037 -0.067 0.000 0.623 237 A CB -0.802 18.188 19.000 -0.017 0.000 0.818 237 A HN 0.177 nan 8.150 nan 0.000 0.443 238 V N 0.187 120.101 119.914 -0.001 0.000 2.343 238 V HA -0.268 3.852 4.120 0.001 0.000 0.247 238 V C 2.575 178.687 176.094 0.031 0.000 1.051 238 V CA 2.005 64.329 62.300 0.040 0.000 1.036 238 V CB -0.758 31.137 31.823 0.120 0.000 0.654 238 V HN 0.573 nan 8.190 nan 0.000 0.451 239 L N -0.336 120.899 121.223 0.019 0.000 2.046 239 L HA -0.218 4.122 4.340 0.001 0.000 0.208 239 L C 2.564 179.424 176.870 -0.017 0.000 1.077 239 L CA 1.955 56.802 54.840 0.011 0.000 0.747 239 L CB -0.583 41.482 42.059 0.009 0.000 0.896 239 L HN 0.312 nan 8.230 nan 0.000 0.432 240 K N 0.623 120.989 120.400 -0.056 0.000 2.057 240 K HA -0.144 4.177 4.320 0.001 0.000 0.206 240 K C 2.148 178.688 176.600 -0.100 0.000 1.050 240 K CA 1.109 57.342 56.287 -0.091 0.000 0.935 240 K CB -0.049 32.356 32.500 -0.158 0.000 0.715 240 K HN 0.180 nan 8.250 nan 0.000 0.439 241 L N 0.995 122.145 121.223 -0.121 0.000 2.083 241 L HA -0.208 4.132 4.340 0.001 0.000 0.209 241 L C 2.335 179.199 176.870 -0.011 0.000 1.083 241 L CA 1.291 56.081 54.840 -0.083 0.000 0.752 241 L CB -0.591 41.422 42.059 -0.076 0.000 0.899 241 L HN 0.349 nan 8.230 nan 0.000 0.433 242 N N 0.397 119.106 118.700 0.015 0.000 2.106 242 N HA -0.193 4.547 4.740 0.001 0.000 0.188 242 N C 1.744 177.267 175.510 0.022 0.000 1.029 242 N CA 1.397 54.472 53.050 0.042 0.000 0.848 242 N CB 0.046 38.568 38.487 0.058 0.000 1.007 242 N HN 0.250 nan 8.380 nan 0.000 0.423 243 E N -0.348 119.855 120.200 0.006 0.000 2.204 243 E HA -0.137 4.213 4.350 0.001 0.000 0.195 243 E C 1.520 178.121 176.600 0.002 0.000 0.990 243 E CA 0.756 57.157 56.400 0.002 0.000 0.821 243 E CB -0.012 29.685 29.700 -0.004 0.000 0.750 243 E HN 0.559 nan 8.360 nan 0.000 0.477 244 Q N -0.975 118.823 119.800 -0.003 0.000 2.444 244 Q HA 0.051 4.391 4.340 0.001 0.000 0.206 244 Q C 1.067 177.075 176.000 0.014 0.000 0.948 244 Q CA 0.453 56.258 55.803 0.003 0.000 0.946 244 Q CB 0.772 29.508 28.738 -0.004 0.000 1.027 244 Q HN 0.400 nan 8.270 nan 0.000 0.513 245 G N 0.843 109.655 108.800 0.020 0.000 2.179 245 G HA2 -0.285 3.676 3.960 0.001 0.000 0.260 245 G HA3 -0.285 3.676 3.960 0.001 0.000 0.260 245 G C 0.604 175.528 174.900 0.040 0.000 0.977 245 G CA 0.303 45.421 45.100 0.031 0.000 0.641 245 G HN 0.381 nan 8.290 nan 0.000 0.533 246 L N 0.508 121.750 121.223 0.032 0.000 2.046 246 L HA 0.082 4.422 4.340 0.001 0.000 0.208 246 L C 2.782 179.679 176.870 0.043 0.000 1.077 246 L CA 2.601 57.460 54.840 0.031 0.000 0.747 246 L CB -0.845 41.223 42.059 0.014 0.000 0.896 246 L HN 0.486 nan 8.230 nan 0.000 0.432 247 L N -0.380 120.884 121.223 0.068 0.000 2.083 247 L HA -0.230 4.110 4.340 0.001 0.000 0.209 247 L C 2.316 179.301 176.870 0.190 0.000 1.083 247 L CA 1.303 56.228 54.840 0.142 0.000 0.752 247 L CB -0.730 41.456 42.059 0.212 0.000 0.899 247 L HN 0.279 nan 8.230 nan 0.000 0.433 248 D N 0.302 120.779 120.400 0.129 0.000 2.149 248 D HA -0.130 4.510 4.640 0.001 0.000 0.201 248 D C 2.157 178.537 176.300 0.134 0.000 0.972 248 D CA 1.018 55.089 54.000 0.119 0.000 0.835 248 D CB 0.038 40.882 40.800 0.073 0.000 0.966 248 D HN 0.326 nan 8.370 nan 0.000 0.476 249 K N 0.446 120.911 120.400 0.108 0.000 2.097 249 K HA -0.031 4.290 4.320 0.001 0.000 0.206 249 K C 2.322 179.007 176.600 0.142 0.000 1.049 249 K CA 0.528 56.875 56.287 0.099 0.000 0.933 249 K CB -0.034 32.503 32.500 0.062 0.000 0.717 249 K HN 0.134 nan 8.250 nan 0.000 0.442 250 L N 0.965 122.287 121.223 0.166 0.000 2.093 250 L HA -0.162 4.179 4.340 0.001 0.000 0.208 250 L C 2.590 179.808 176.870 0.580 0.000 1.085 250 L CA 1.156 56.157 54.840 0.267 0.000 0.755 250 L CB -0.320 41.699 42.059 -0.066 0.000 0.904 250 L HN 0.179 nan 8.230 nan 0.000 0.435 251 K N 0.233 120.946 120.400 0.521 0.000 2.057 251 K HA -0.146 4.174 4.320 0.001 0.000 0.206 251 K C 1.930 178.808 176.600 0.464 0.000 1.050 251 K CA 1.228 57.770 56.287 0.424 0.000 0.935 251 K CB 0.084 32.586 32.500 0.003 0.000 0.715 251 K HN 0.280 nan 8.250 nan 0.000 0.439 252 N N 1.281 120.188 118.700 0.345 0.000 2.166 252 N HA -0.194 4.546 4.740 0.001 0.000 0.186 252 N C 1.646 177.322 175.510 0.276 0.000 1.019 252 N CA 1.110 54.374 53.050 0.357 0.000 0.856 252 N CB -0.129 38.493 38.487 0.226 0.000 0.993 252 N HN 0.306 nan 8.380 nan 0.000 0.426 253 K N 0.106 120.607 120.400 0.167 0.000 2.026 253 K HA -0.137 4.183 4.320 0.001 0.000 0.208 253 K C 1.496 177.987 176.600 -0.183 0.000 1.048 253 K CA 1.289 57.523 56.287 -0.089 0.000 0.929 253 K CB -0.137 32.203 32.500 -0.265 0.000 0.713 253 K HN 0.173 nan 8.250 nan 0.000 0.439 254 W N -1.022 120.460 121.300 0.304 0.000 2.863 254 W HA 0.088 4.748 4.660 0.000 0.000 0.258 254 W C 1.837 178.428 176.519 0.119 0.000 1.298 254 W CA -0.646 56.816 57.345 0.195 0.000 1.451 254 W CB 0.130 29.681 29.460 0.152 0.000 1.107 254 W HN 0.192 nan 8.180 nan 0.000 0.641 255 W N -2.078 119.293 121.300 0.119 0.000 2.780 255 W HA 0.013 4.674 4.660 0.001 0.000 0.272 255 W C 1.325 177.570 176.519 -0.458 0.000 1.116 255 W CA 0.858 58.090 57.345 -0.189 0.000 1.600 255 W CB -0.667 28.448 29.460 -0.575 0.000 1.086 255 W HN -0.106 nan 8.180 nan 0.000 0.584 256 Y N -0.181 120.333 120.300 0.357 0.000 2.535 256 Y HA 0.037 4.587 4.550 0.000 0.000 0.266 256 Y C 1.916 177.878 175.900 0.104 0.000 1.088 256 Y CA 0.185 58.399 58.100 0.190 0.000 1.285 256 Y CB -0.601 37.957 38.460 0.164 0.000 1.166 256 Y HN -0.253 nan 8.280 nan 0.000 0.525 257 D N 0.788 121.305 120.400 0.196 0.000 2.219 257 D HA -0.087 4.553 4.640 0.001 0.000 0.205 257 D C 1.043 177.363 176.300 0.032 0.000 0.970 257 D CA 1.288 55.339 54.000 0.085 0.000 0.851 257 D CB -0.050 40.760 40.800 0.018 0.000 0.943 257 D HN 0.344 nan 8.370 nan 0.000 0.488 258 K N 0.220 120.636 120.400 0.026 0.000 2.399 258 K HA 0.236 4.557 4.320 0.001 0.000 0.204 258 K C 0.862 177.467 176.600 0.007 0.000 1.023 258 K CA -0.288 56.003 56.287 0.006 0.000 1.127 258 K CB 1.357 33.860 32.500 0.004 0.000 0.856 258 K HN -0.068 nan 8.250 nan 0.000 0.514 259 G N 2.105 110.918 108.800 0.021 0.000 2.491 259 G HA2 -0.063 3.897 3.960 0.001 0.000 0.242 259 G HA3 -0.063 3.897 3.960 0.001 0.000 0.242 259 G C 0.253 175.149 174.900 -0.006 0.000 1.266 259 G CA -0.253 44.841 45.100 -0.011 0.000 0.844 259 G HN 0.398 nan 8.290 nan 0.000 0.571 260 E N 0.015 120.193 120.200 -0.037 0.000 2.624 260 E HA 0.242 4.593 4.350 0.001 0.000 0.210 260 E C 0.101 176.695 176.600 -0.010 0.000 0.997 260 E CA -0.514 55.874 56.400 -0.020 0.000 0.999 260 E CB 0.086 29.768 29.700 -0.030 0.000 1.040 260 E HN 0.299 nan 8.360 nan 0.000 0.469 261 c N 0.000 118.600 118.600 0.000 0.000 2.653 261 c HA 0.000 4.570 4.570 0.001 0.000 0.325 261 c CA 0.000 56.336 56.329 0.012 0.000 1.963 261 c CB 0.000 42.515 42.510 0.009 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568