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 1gl1_1_B DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL SGXXXIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE FDQGSSSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLTRYXXXN DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.132 174.090 0.070 0.000 1.270 1 c CA 0.000 56.371 56.329 0.070 0.000 1.963 1 c CB 0.000 42.527 42.510 0.028 0.000 2.134 2 G N 0.107 108.942 108.800 0.058 0.000 2.175 2 G HA2 -0.089 3.871 3.960 0.000 0.000 0.265 2 G HA3 -0.089 3.871 3.960 0.000 0.000 0.265 2 G C -0.168 174.959 174.900 0.378 0.000 0.979 2 G CA 0.551 45.727 45.100 0.127 0.000 0.663 2 G HN 2.036 nan 8.290 nan 0.000 0.533 3 V N 1.506 121.609 119.914 0.316 0.000 2.305 3 V HA 0.389 4.509 4.120 0.000 0.000 0.275 3 V C -1.715 174.514 176.094 0.224 0.000 1.020 3 V CA -1.578 60.882 62.300 0.267 0.000 0.811 3 V CB 1.480 33.386 31.823 0.137 0.000 1.031 3 V HN 0.146 nan 8.190 nan 0.000 0.439 4 P HA 0.228 nan 4.420 nan 0.000 0.268 4 P C 0.874 178.161 177.300 -0.022 0.000 1.205 4 P CA 0.000 63.113 63.100 0.021 0.000 0.771 4 P CB 1.151 32.750 31.700 -0.169 0.000 0.858 5 A N 3.465 126.253 122.820 -0.054 0.000 1.929 5 A HA -0.020 4.300 4.320 0.000 0.000 0.216 5 A C 0.995 178.529 177.584 -0.084 0.000 1.176 5 A CA 1.004 53.012 52.037 -0.049 0.000 0.628 5 A CB -0.655 18.318 19.000 -0.046 0.000 0.816 5 A HN 0.560 nan 8.150 nan 0.000 0.444 6 I N 1.582 122.068 120.570 -0.140 0.000 2.307 6 I HA 0.116 4.286 4.170 0.000 0.000 0.287 6 I C -0.510 175.467 176.117 -0.235 0.000 1.054 6 I CA -0.630 60.564 61.300 -0.177 0.000 1.218 6 I CB 1.015 38.889 38.000 -0.210 0.000 1.398 6 I HN 0.229 nan 8.210 nan 0.000 0.475 7 Q N 7.774 127.469 119.800 -0.175 0.000 2.315 7 Q HA 0.146 4.486 4.340 0.000 0.000 0.289 7 Q C -2.108 173.721 176.000 -0.285 0.000 1.044 7 Q CA -1.150 54.544 55.803 -0.181 0.000 0.920 7 Q CB 0.319 29.005 28.738 -0.086 0.000 1.214 7 Q HN 0.366 nan 8.270 nan 0.000 0.392 8 P HA 0.191 nan 4.420 nan 0.000 0.278 8 P C -0.737 176.433 177.300 -0.217 0.000 1.238 8 P CA -0.343 62.433 63.100 -0.540 0.000 0.794 8 P CB 0.983 31.973 31.700 -1.182 0.000 0.955 9 V N 4.363 124.189 119.914 -0.147 0.000 2.357 9 V HA 0.333 4.453 4.120 0.000 0.000 0.284 9 V C 0.307 176.414 176.094 0.021 0.000 1.018 9 V CA -0.503 61.772 62.300 -0.042 0.000 0.841 9 V CB 1.115 32.908 31.823 -0.049 0.000 0.991 9 V HN 0.384 nan 8.190 nan 0.000 0.437 10 L N 4.059 125.323 121.223 0.069 0.000 2.333 10 L HA 0.407 4.747 4.340 0.000 0.000 0.280 10 L C 1.455 178.369 176.870 0.073 0.000 1.004 10 L CA -0.286 54.614 54.840 0.099 0.000 0.820 10 L CB 2.211 44.369 42.059 0.165 0.000 1.247 10 L HN 0.766 nan 8.230 nan 0.000 0.416 11 S N 1.595 117.330 115.700 0.058 0.000 2.356 11 S HA -0.050 4.420 4.470 0.000 0.000 0.223 11 S C 1.119 175.749 174.600 0.049 0.000 1.032 11 S CA 0.566 58.793 58.200 0.044 0.000 1.005 11 S CB -0.534 62.688 63.200 0.035 0.000 0.867 11 S HN 0.725 nan 8.310 nan 0.000 0.449 17 V N 6.374 126.290 119.914 0.004 0.000 2.530 17 V HA 0.285 4.406 4.120 0.000 0.000 0.282 17 V C 0.737 176.835 176.094 0.008 0.000 1.048 17 V CA -0.140 62.170 62.300 0.015 0.000 0.997 17 V CB 1.015 32.852 31.823 0.024 0.000 0.987 17 V HN 0.954 nan 8.190 nan 0.000 0.477 18 N N 2.699 121.406 118.700 0.012 0.000 2.754 18 N HA -0.145 4.595 4.740 0.000 0.000 0.248 18 N C 0.360 175.871 175.510 0.002 0.000 1.093 18 N CA 1.129 54.184 53.050 0.010 0.000 0.699 18 N CB -0.946 37.548 38.487 0.012 0.000 1.016 18 N HN 0.942 nan 8.380 nan 0.000 0.552 19 G N -0.131 108.665 108.800 -0.006 0.000 2.606 19 G HA2 0.627 4.587 3.960 0.000 0.000 0.262 19 G HA3 0.627 4.587 3.960 0.000 0.000 0.262 19 G C -0.127 174.770 174.900 -0.006 0.000 1.394 19 G CA -0.206 44.884 45.100 -0.016 0.000 1.044 19 G HN 0.356 nan 8.290 nan 0.000 0.553 20 E N -1.281 118.915 120.200 -0.006 0.000 2.408 20 E HA 0.384 4.734 4.350 0.000 0.000 0.275 20 E C -1.062 175.549 176.600 0.019 0.000 0.935 20 E CA -0.821 55.586 56.400 0.012 0.000 0.775 20 E CB 1.987 31.702 29.700 0.025 0.000 1.277 20 E HN 0.456 nan 8.360 nan 0.000 0.455 21 E N 1.255 121.480 120.200 0.041 0.000 2.376 21 E HA 0.327 4.678 4.350 0.000 0.000 0.266 21 E C -0.742 175.930 176.600 0.119 0.000 1.009 21 E CA -0.233 56.217 56.400 0.083 0.000 0.902 21 E CB 0.757 30.526 29.700 0.114 0.000 0.972 21 E HN 0.566 nan 8.360 nan 0.000 0.439 22 A N 3.693 126.622 122.820 0.181 0.000 2.271 22 A HA 0.355 4.675 4.320 0.000 0.000 0.288 22 A C -0.455 177.161 177.584 0.054 0.000 1.094 22 A CA -0.728 51.405 52.037 0.160 0.000 0.828 22 A CB 1.043 20.205 19.000 0.270 0.000 1.091 22 A HN 0.521 nan 8.150 nan 0.000 0.493 23 V N 2.529 122.370 119.914 -0.122 0.000 2.521 23 V HA 0.159 4.279 4.120 0.000 0.000 0.286 23 V C -2.054 173.777 176.094 -0.437 0.000 1.034 23 V CA -0.879 61.259 62.300 -0.271 0.000 1.045 23 V CB 0.591 32.253 31.823 -0.268 0.000 0.974 23 V HN 0.723 nan 8.190 nan 0.000 0.480 24 P HA 0.085 nan 4.420 nan 0.000 0.261 24 P C 0.994 178.029 177.300 -0.442 0.000 1.173 24 P CA 1.542 64.061 63.100 -0.968 0.000 0.760 24 P CB 0.341 31.410 31.700 -1.053 0.000 0.783 25 G N 2.804 111.442 108.800 -0.269 0.000 2.189 25 G HA2 -0.333 3.627 3.960 0.000 0.000 0.267 25 G HA3 -0.333 3.627 3.960 0.000 0.000 0.267 25 G C 1.123 175.829 174.900 -0.323 0.000 0.975 25 G CA 0.664 45.635 45.100 -0.216 0.000 0.644 25 G HN 0.609 nan 8.290 nan 0.000 0.537 26 S N -1.840 113.590 115.700 -0.450 0.000 2.561 26 S HA 0.154 4.624 4.470 0.000 0.000 0.225 26 S C 0.691 174.652 174.600 -1.065 0.000 0.977 26 S CA 0.699 58.467 58.200 -0.720 0.000 0.926 26 S CB -0.231 62.473 63.200 -0.827 0.000 0.769 26 S HN 0.651 nan 8.310 nan 0.000 0.533 27 W N 2.296 123.247 121.300 -0.582 0.000 1.950 27 W HA 0.419 5.079 4.660 0.000 0.000 0.289 27 W C -2.022 173.924 176.519 -0.954 0.000 0.883 27 W CA -2.177 54.563 57.345 -1.008 0.000 2.031 27 W CB 1.066 30.046 29.460 -0.800 0.000 2.266 27 W HN 0.069 nan 8.180 nan 0.000 0.400 28 P HA -0.224 nan 4.420 nan 0.000 0.220 28 P C 0.861 178.054 177.300 -0.179 0.000 1.144 28 P CA 1.828 64.724 63.100 -0.341 0.000 0.800 28 P CB 0.054 31.604 31.700 -0.251 0.000 0.772 29 W N -0.310 120.992 121.300 0.003 0.000 3.003 29 W HA 0.349 5.009 4.660 0.000 0.000 0.257 29 W C 0.743 177.288 176.519 0.043 0.000 1.308 29 W CA -0.516 56.830 57.345 0.003 0.000 1.529 29 W CB -1.480 27.988 29.460 0.012 0.000 1.115 29 W HN -0.144 nan 8.180 nan 0.000 0.659 30 Q N 3.017 122.805 119.800 -0.019 0.000 2.271 30 Q HA 0.302 4.642 4.340 0.000 0.000 0.273 30 Q C -0.184 175.918 176.000 0.171 0.000 1.051 30 Q CA -0.073 55.769 55.803 0.065 0.000 0.901 30 Q CB 0.874 29.541 28.738 -0.118 0.000 1.174 30 Q HN 0.260 nan 8.270 nan 0.000 0.385 31 V N 0.757 120.800 119.914 0.216 0.000 3.113 31 V HA 0.860 4.980 4.120 0.000 0.000 0.316 31 V C -0.609 175.635 176.094 0.250 0.000 1.125 31 V CA -0.839 61.588 62.300 0.211 0.000 1.026 31 V CB 2.038 33.946 31.823 0.140 0.000 1.080 31 V HN 0.681 nan 8.190 nan 0.000 0.444 32 S N 1.517 117.299 115.700 0.136 0.000 2.473 32 S HA 0.730 5.201 4.470 0.000 0.000 0.307 32 S C -0.845 173.682 174.600 -0.121 0.000 1.094 32 S CA -0.717 57.519 58.200 0.060 0.000 1.070 32 S CB 0.782 63.912 63.200 -0.116 0.000 1.019 32 S HN 0.768 nan 8.310 nan 0.000 0.480 33 L N 4.576 125.589 121.223 -0.350 0.000 2.264 33 L HA 0.526 4.867 4.340 0.000 0.000 0.289 33 L C 0.079 176.536 176.870 -0.688 0.000 1.044 33 L CA -0.437 54.084 54.840 -0.533 0.000 0.807 33 L CB 1.364 42.955 42.059 -0.781 0.000 1.192 33 L HN 0.649 nan 8.230 nan 0.000 0.425 34 Q N 1.513 121.156 119.800 -0.261 0.000 2.377 34 Q HA 0.292 4.632 4.340 0.000 0.000 0.271 34 Q C -1.011 175.152 176.000 0.272 0.000 1.077 34 Q CA -0.970 54.827 55.803 -0.010 0.000 0.820 34 Q CB 2.794 31.525 28.738 -0.013 0.000 1.347 34 Q HN 0.636 nan 8.270 nan 0.000 0.444 35 D N 0.224 120.863 120.400 0.399 0.000 2.478 35 D HA 0.079 4.719 4.640 0.000 0.000 0.274 35 D C 0.397 176.791 176.300 0.157 0.000 1.234 35 D CA -0.306 53.864 54.000 0.284 0.000 1.069 35 D CB 0.666 41.592 40.800 0.210 0.000 1.113 35 D HN 0.327 nan 8.370 nan 0.000 0.571 36 K N -1.361 119.096 120.400 0.095 0.000 2.103 36 K HA -0.116 4.204 4.320 0.000 0.000 0.207 36 K C 1.897 178.535 176.600 0.062 0.000 1.048 36 K CA 1.799 58.123 56.287 0.061 0.000 0.930 36 K CB -0.493 32.026 32.500 0.031 0.000 0.716 36 K HN 0.698 nan 8.250 nan 0.000 0.444 37 T N -2.497 112.104 114.554 0.077 0.000 3.113 37 T HA 0.073 4.423 4.350 0.000 0.000 0.263 37 T C 1.337 176.099 174.700 0.103 0.000 1.143 37 T CA 0.709 62.853 62.100 0.073 0.000 1.090 37 T CB 0.048 68.950 68.868 0.057 0.000 0.922 37 T HN 0.383 nan 8.240 nan 0.000 0.521 38 G N 0.746 109.622 108.800 0.127 0.000 2.132 38 G HA2 -0.203 3.757 3.960 0.000 0.000 0.234 38 G HA3 -0.203 3.757 3.960 0.000 0.000 0.234 38 G C -0.251 174.745 174.900 0.160 0.000 0.989 38 G CA -0.112 45.051 45.100 0.106 0.000 0.676 38 G HN 0.656 nan 8.290 nan 0.000 0.522 39 F N 2.351 122.340 119.950 0.065 0.000 2.420 39 F HA 0.625 5.152 4.527 0.000 0.000 0.352 39 F C 0.750 176.637 175.800 0.145 0.000 1.108 39 F CA -1.444 56.612 58.000 0.093 0.000 1.162 39 F CB 0.570 39.627 39.000 0.096 0.000 1.118 39 F HN 0.302 nan 8.300 nan 0.000 0.510 40 H N 6.925 125.635 119.070 -0.600 0.000 2.878 40 H HA 0.194 4.750 4.556 0.000 0.000 0.290 40 H C 0.061 174.973 175.328 -0.693 0.000 1.065 40 H CA 0.118 55.824 56.048 -0.570 0.000 1.477 40 H CB 0.266 29.708 29.762 -0.533 0.000 1.484 40 H HN 0.605 nan 8.280 nan 0.000 0.504 41 F N 1.383 120.868 119.950 -0.776 0.000 2.727 41 F HA 0.426 4.953 4.527 0.000 0.000 0.302 41 F C -0.245 175.276 175.800 -0.465 0.000 1.107 41 F CA -0.731 56.980 58.000 -0.482 0.000 1.277 41 F CB -0.025 38.922 39.000 -0.088 0.000 1.079 41 F HN 0.409 nan 8.300 nan 0.000 0.594 42 c N 0.379 118.324 118.600 -1.092 0.000 3.321 42 c HA 0.793 5.363 4.570 0.000 0.000 0.329 42 c C 0.596 174.387 174.090 -0.498 0.000 1.394 42 c CA -0.551 55.420 56.329 -0.597 0.000 1.291 42 c CB 1.215 43.498 42.510 -0.378 0.000 1.606 42 c HN 0.665 nan 8.230 nan 0.000 0.463 43 G N -0.296 108.429 108.800 -0.125 0.000 2.601 43 G HA2 0.842 4.802 3.960 0.000 0.000 0.317 43 G HA3 0.842 4.802 3.960 0.000 0.000 0.317 43 G C -0.406 174.498 174.900 0.006 0.000 1.246 43 G CA 0.122 45.256 45.100 0.058 0.000 1.012 43 G HN 1.420 nan 8.290 nan 0.000 0.494 44 G N -1.778 107.067 108.800 0.075 0.000 2.559 44 G HA2 0.535 4.495 3.960 0.000 0.000 0.291 44 G HA3 0.535 4.495 3.960 0.000 0.000 0.291 44 G C -1.406 173.578 174.900 0.140 0.000 1.424 44 G CA -0.293 44.855 45.100 0.079 0.000 0.786 44 G HN 0.895 nan 8.290 nan 0.000 0.485 45 S N -0.566 115.225 115.700 0.151 0.000 2.538 45 S HA 0.581 5.051 4.470 0.000 0.000 0.288 45 S C -0.404 174.314 174.600 0.197 0.000 1.108 45 S CA -0.508 57.817 58.200 0.209 0.000 0.971 45 S CB 1.573 64.861 63.200 0.148 0.000 1.041 45 S HN 0.561 nan 8.310 nan 0.000 0.483 46 L N 3.526 124.899 121.223 0.251 0.000 2.331 46 L HA 0.409 4.749 4.340 0.000 0.000 0.278 46 L C 1.092 178.091 176.870 0.215 0.000 1.106 46 L CA -0.114 54.879 54.840 0.255 0.000 0.824 46 L CB 0.554 42.788 42.059 0.291 0.000 1.142 46 L HN 0.783 nan 8.230 nan 0.000 0.443 47 I N -0.529 120.173 120.570 0.220 0.000 4.181 47 I HA 0.334 4.504 4.170 0.000 0.000 0.331 47 I C -0.033 176.211 176.117 0.212 0.000 1.312 47 I CA -0.226 61.164 61.300 0.149 0.000 1.146 47 I CB 0.264 38.311 38.000 0.079 0.000 1.074 47 I HN 0.732 nan 8.210 nan 0.000 0.402 48 N N 0.035 118.938 118.700 0.338 0.000 3.465 48 N HA 0.015 4.755 4.740 0.000 0.000 0.244 48 N C 0.073 175.787 175.510 0.341 0.000 1.454 48 N CA -0.334 52.932 53.050 0.361 0.000 0.865 48 N CB 0.279 38.887 38.487 0.202 0.000 1.439 48 N HN 0.007 nan 8.380 nan 0.000 0.480 49 E N -0.581 119.576 120.200 -0.073 0.000 2.472 49 E HA -0.075 4.275 4.350 0.000 0.000 0.200 49 E C -0.229 176.347 176.600 -0.040 0.000 1.046 49 E CA 1.137 57.371 56.400 -0.277 0.000 0.871 49 E CB -0.508 28.798 29.700 -0.655 0.000 0.806 49 E HN 0.631 nan 8.360 nan 0.000 0.533 50 N N -1.102 117.635 118.700 0.061 0.000 2.159 50 N HA 0.134 4.874 4.740 0.000 0.000 0.217 50 N C -1.204 174.173 175.510 -0.222 0.000 1.223 50 N CA -0.148 52.859 53.050 -0.070 0.000 0.896 50 N CB 0.527 38.952 38.487 -0.103 0.000 1.064 50 N HN 0.049 nan 8.380 nan 0.000 0.518 51 W N 0.098 121.424 121.300 0.042 0.000 3.022 51 W HA 0.663 5.323 4.660 0.000 0.000 0.335 51 W C -0.931 175.634 176.519 0.076 0.000 1.133 51 W CA -0.695 56.674 57.345 0.041 0.000 1.219 51 W CB 1.125 30.579 29.460 -0.010 0.000 1.409 51 W HN -0.442 nan 8.180 nan 0.000 0.507 52 V N 3.221 123.321 119.914 0.309 0.000 2.656 52 V HA 0.594 4.714 4.120 0.000 0.000 0.307 52 V C -0.959 175.270 176.094 0.225 0.000 1.051 52 V CA -1.172 61.263 62.300 0.226 0.000 0.893 52 V CB 1.882 33.798 31.823 0.154 0.000 0.999 52 V HN 0.341 nan 8.190 nan 0.000 0.426 53 V N 4.192 124.212 119.914 0.178 0.000 2.513 53 V HA 0.890 5.010 4.120 0.000 0.000 0.299 53 V C -0.106 176.060 176.094 0.119 0.000 1.035 53 V CA 0.477 62.875 62.300 0.162 0.000 0.889 53 V CB 2.046 33.950 31.823 0.135 0.000 0.988 53 V HN 1.114 nan 8.190 nan 0.000 0.440 54 T N 4.157 118.775 114.554 0.106 0.000 2.645 54 T HA 0.742 5.092 4.350 0.000 0.000 0.300 54 T C -0.749 173.963 174.700 0.020 0.000 1.210 54 T CA 0.113 62.242 62.100 0.048 0.000 1.034 54 T CB 1.492 70.368 68.868 0.013 0.000 1.537 54 T HN 1.323 nan 8.240 nan 0.000 0.492 55 A N 0.510 123.297 122.820 -0.056 0.000 2.327 55 A HA 0.731 5.051 4.320 0.000 0.000 0.283 55 A C 1.477 178.938 177.584 -0.205 0.000 1.127 55 A CA 0.274 52.245 52.037 -0.110 0.000 0.810 55 A CB 0.283 19.176 19.000 -0.178 0.000 1.066 55 A HN 1.219 nan 8.150 nan 0.000 0.492 56 A N 1.138 123.800 122.820 -0.262 0.000 1.930 56 A HA -0.140 4.180 4.320 0.000 0.000 0.217 56 A C 1.778 179.075 177.584 -0.478 0.000 1.175 56 A CA 1.711 53.468 52.037 -0.466 0.000 0.627 56 A CB -0.970 17.474 19.000 -0.927 0.000 0.815 56 A HN 1.095 nan 8.150 nan 0.000 0.443 57 H N -1.717 117.138 119.070 -0.359 0.000 2.561 57 H HA -0.048 4.508 4.556 0.000 0.000 0.278 57 H C 1.611 176.930 175.328 -0.013 0.000 1.014 57 H CA 1.254 57.234 56.048 -0.113 0.000 1.211 57 H CB -0.787 29.007 29.762 0.054 0.000 1.365 57 H HN 0.403 nan 8.280 nan 0.000 0.594 58 c N 1.070 119.412 118.600 -0.430 0.000 2.456 58 c HA 0.139 4.709 4.570 0.000 0.000 0.279 58 c C 1.921 176.020 174.090 0.016 0.000 1.427 58 c CA 0.889 57.127 56.329 -0.152 0.000 1.778 58 c CB -1.224 41.246 42.510 -0.066 0.000 1.842 58 c HN 0.916 nan 8.230 nan 0.000 0.531 59 G N 1.175 109.955 108.800 -0.034 0.000 2.323 59 G HA2 -0.208 3.752 3.960 0.000 0.000 0.292 59 G HA3 -0.208 3.752 3.960 0.000 0.000 0.292 59 G C -0.010 174.888 174.900 -0.003 0.000 1.040 59 G CA 0.317 45.401 45.100 -0.026 0.000 0.942 59 G HN 0.432 nan 8.290 nan 0.000 0.506 60 V N 0.776 120.736 119.914 0.077 0.000 2.740 60 V HA 0.598 4.718 4.120 0.000 0.000 0.303 60 V C 1.164 177.297 176.094 0.065 0.000 1.054 60 V CA 0.636 63.021 62.300 0.142 0.000 1.106 60 V CB 1.146 33.066 31.823 0.161 0.000 0.957 60 V HN 0.954 nan 8.190 nan 0.000 0.486 61 T N -0.604 113.986 114.554 0.060 0.000 2.926 61 T HA 0.324 4.674 4.350 0.000 0.000 0.289 61 T C 0.967 175.685 174.700 0.029 0.000 1.054 61 T CA 0.100 62.214 62.100 0.023 0.000 1.015 61 T CB 1.583 70.450 68.868 -0.002 0.000 1.167 61 T HN 0.794 nan 8.240 nan 0.000 0.526 62 T N -1.344 113.213 114.554 0.005 0.000 3.155 62 T HA 0.024 4.375 4.350 0.000 0.000 0.264 62 T C 1.384 176.088 174.700 0.007 0.000 1.160 62 T CA 0.659 62.759 62.100 -0.001 0.000 1.075 62 T CB -0.627 68.228 68.868 -0.021 0.000 0.921 62 T HN 0.472 nan 8.240 nan 0.000 0.533 63 S N 0.891 116.601 115.700 0.016 0.000 2.540 63 S HA 0.177 4.647 4.470 0.000 0.000 0.218 63 S C 0.226 174.852 174.600 0.044 0.000 0.977 63 S CA -0.471 57.741 58.200 0.019 0.000 0.918 63 S CB 0.097 63.302 63.200 0.008 0.000 0.806 63 S HN 0.554 nan 8.310 nan 0.000 0.496 64 D N 1.183 121.625 120.400 0.071 0.000 2.388 64 D HA 0.446 5.086 4.640 0.000 0.000 0.254 64 D C -0.262 176.086 176.300 0.079 0.000 1.111 64 D CA -0.129 53.945 54.000 0.123 0.000 0.993 64 D CB 1.564 42.502 40.800 0.230 0.000 1.118 64 D HN -0.089 nan 8.370 nan 0.000 0.502 65 V N 0.773 120.730 119.914 0.072 0.000 2.680 65 V HA 0.310 4.430 4.120 0.000 0.000 0.309 65 V C -0.015 176.077 176.094 -0.003 0.000 1.052 65 V CA -0.890 61.427 62.300 0.029 0.000 0.908 65 V CB 2.190 34.027 31.823 0.024 0.000 1.001 65 V HN 0.225 nan 8.190 nan 0.000 0.431 66 V N 4.526 124.440 119.914 -0.001 0.000 2.370 66 V HA 0.415 4.535 4.120 0.000 0.000 0.279 66 V C -0.177 175.920 176.094 0.005 0.000 1.029 66 V CA -0.440 61.858 62.300 -0.004 0.000 0.870 66 V CB 1.681 33.517 31.823 0.020 0.000 0.984 66 V HN 0.611 nan 8.190 nan 0.000 0.451 67 V N 4.833 124.743 119.914 -0.006 0.000 2.384 67 V HA 0.801 4.921 4.120 0.000 0.000 0.287 67 V C 0.378 176.497 176.094 0.042 0.000 1.020 67 V CA -0.333 61.967 62.300 -0.000 0.000 0.850 67 V CB 1.452 33.244 31.823 -0.051 0.000 0.987 67 V HN 0.978 nan 8.190 nan 0.000 0.436 68 A N 3.299 126.157 122.820 0.063 0.000 2.356 68 A HA 0.824 5.144 4.320 0.000 0.000 0.323 68 A C 0.932 178.569 177.584 0.090 0.000 1.119 68 A CA -0.051 52.044 52.037 0.097 0.000 0.790 68 A CB 1.381 20.452 19.000 0.117 0.000 1.273 68 A HN 2.013 nan 8.150 nan 0.000 0.452 69 G N 0.026 108.885 108.800 0.099 0.000 2.147 69 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 69 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 69 G C 0.027 174.997 174.900 0.117 0.000 1.005 69 G CA 0.657 45.808 45.100 0.086 0.000 0.713 69 G HN 1.070 nan 8.290 nan 0.000 0.515 70 E N -1.267 119.037 120.200 0.172 0.000 2.242 70 E HA 0.720 5.070 4.350 0.000 0.000 0.275 70 E C 0.587 177.438 176.600 0.418 0.000 1.002 70 E CA -0.996 55.528 56.400 0.206 0.000 0.841 70 E CB 0.640 30.378 29.700 0.062 0.000 1.109 70 E HN 0.242 nan 8.360 nan 0.000 0.394 71 F N 2.471 122.548 119.950 0.212 0.000 2.347 71 F HA 0.269 4.796 4.527 0.000 0.000 0.266 71 F C -0.098 175.886 175.800 0.308 0.000 0.884 71 F CA -0.089 58.062 58.000 0.252 0.000 1.123 71 F CB 0.589 39.647 39.000 0.097 0.000 1.098 71 F HN 0.416 nan 8.300 nan 0.000 0.803 72 D N 1.444 121.817 120.400 -0.045 0.000 2.427 72 D HA 0.164 4.804 4.640 0.000 0.000 0.226 72 D C 0.401 176.622 176.300 -0.132 0.000 1.076 72 D CA -0.008 53.879 54.000 -0.188 0.000 0.849 72 D CB 1.437 42.201 40.800 -0.061 0.000 1.052 72 D HN 0.420 nan 8.370 nan 0.000 0.515 73 Q N 1.947 121.599 119.800 -0.247 0.000 2.500 73 Q HA -0.011 4.329 4.340 0.000 0.000 0.213 73 Q C 1.404 177.290 176.000 -0.191 0.000 0.974 73 Q CA 0.728 56.335 55.803 -0.326 0.000 0.918 73 Q CB 0.410 28.806 28.738 -0.569 0.000 0.980 73 Q HN 0.539 nan 8.270 nan 0.000 0.505 74 G N 0.094 108.818 108.800 -0.127 0.000 2.986 74 G HA2 0.008 3.968 3.960 0.000 0.000 0.213 74 G HA3 0.008 3.968 3.960 0.000 0.000 0.213 74 G C 0.374 175.246 174.900 -0.045 0.000 1.156 74 G CA -0.163 44.891 45.100 -0.077 0.000 0.763 74 G HN 0.144 nan 8.290 nan 0.000 0.547 75 S N -0.020 115.658 115.700 -0.038 0.000 2.652 75 S HA 0.451 4.921 4.470 0.000 0.000 0.270 75 S C 1.247 175.841 174.600 -0.010 0.000 1.243 75 S CA 0.365 58.561 58.200 -0.007 0.000 0.999 75 S CB 1.324 64.539 63.200 0.026 0.000 0.973 75 S HN 0.377 nan 8.310 nan 0.000 0.544 76 S N 0.371 116.072 115.700 0.001 0.000 2.900 76 S HA 0.158 4.628 4.470 0.000 0.000 0.253 76 S C 0.497 175.102 174.600 0.008 0.000 1.029 76 S CA 0.152 58.352 58.200 -0.000 0.000 1.096 76 S CB -0.101 63.098 63.200 -0.002 0.000 1.067 76 S HN 0.758 nan 8.310 nan 0.000 0.610 77 S N 0.319 116.029 115.700 0.017 0.000 2.602 77 S HA 0.362 4.832 4.470 0.000 0.000 0.240 77 S C -0.116 174.501 174.600 0.027 0.000 0.992 77 S CA -0.584 57.628 58.200 0.020 0.000 0.971 77 S CB -0.105 63.108 63.200 0.021 0.000 0.855 77 S HN 0.492 nan 8.310 nan 0.000 0.481 78 E N 1.644 121.864 120.200 0.033 0.000 2.248 78 E HA 0.285 4.635 4.350 0.000 0.000 0.272 78 E C -0.641 175.978 176.600 0.032 0.000 1.008 78 E CA -0.642 55.783 56.400 0.043 0.000 0.856 78 E CB 1.084 30.824 29.700 0.066 0.000 1.120 78 E HN 0.195 nan 8.360 nan 0.000 0.397 79 K N 4.082 124.501 120.400 0.032 0.000 2.142 79 K HA 0.157 4.477 4.320 0.000 0.000 0.250 79 K C -0.208 176.414 176.600 0.036 0.000 1.148 79 K CA -0.129 56.176 56.287 0.029 0.000 1.040 79 K CB -0.537 31.979 32.500 0.026 0.000 1.569 79 K HN 0.411 nan 8.250 nan 0.000 0.361 80 I N -0.917 119.673 120.570 0.032 0.000 2.918 80 I HA 0.330 4.500 4.170 0.000 0.000 0.316 80 I C -0.712 175.425 176.117 0.034 0.000 1.001 80 I CA -1.002 60.319 61.300 0.035 0.000 1.142 80 I CB 1.361 39.373 38.000 0.020 0.000 1.356 80 I HN 0.327 nan 8.210 nan 0.000 0.524 81 Q N 2.614 122.438 119.800 0.040 0.000 2.309 81 Q HA 0.423 4.763 4.340 0.000 0.000 0.270 81 Q C -1.448 174.571 176.000 0.031 0.000 1.023 81 Q CA -0.736 55.091 55.803 0.040 0.000 0.758 81 Q CB 2.525 31.299 28.738 0.061 0.000 1.247 81 Q HN 0.506 nan 8.270 nan 0.000 0.455 82 K N 3.447 123.859 120.400 0.020 0.000 2.268 82 K HA 0.410 4.730 4.320 0.000 0.000 0.276 82 K C -0.780 175.829 176.600 0.014 0.000 1.080 82 K CA -0.180 56.114 56.287 0.013 0.000 0.910 82 K CB 0.771 33.275 32.500 0.006 0.000 1.163 82 K HN 0.384 nan 8.250 nan 0.000 0.465 83 L N 3.160 124.393 121.223 0.016 0.000 2.317 83 L HA 0.417 4.757 4.340 0.000 0.000 0.281 83 L C 0.135 177.007 176.870 0.003 0.000 1.024 83 L CA -0.922 53.925 54.840 0.011 0.000 0.810 83 L CB 1.322 43.393 42.059 0.019 0.000 1.240 83 L HN 0.367 nan 8.230 nan 0.000 0.427 84 K N 2.618 123.015 120.400 -0.006 0.000 2.118 84 K HA 0.554 4.874 4.320 0.000 0.000 0.264 84 K C -0.709 175.878 176.600 -0.022 0.000 1.000 84 K CA -0.492 55.790 56.287 -0.009 0.000 0.929 84 K CB 1.506 33.999 32.500 -0.011 0.000 1.021 84 K HN 0.426 nan 8.250 nan 0.000 0.463 85 I N 2.182 122.742 120.570 -0.017 0.000 2.315 85 I HA 0.106 4.276 4.170 0.000 0.000 0.291 85 I C 0.847 176.939 176.117 -0.042 0.000 1.006 85 I CA -0.180 61.103 61.300 -0.029 0.000 1.265 85 I CB 1.694 39.692 38.000 -0.003 0.000 1.387 85 I HN 0.791 nan 8.210 nan 0.000 0.475 86 A N 6.186 128.964 122.820 -0.070 0.000 1.878 86 A HA 0.118 4.438 4.320 0.000 0.000 0.213 86 A C 0.925 178.469 177.584 -0.066 0.000 1.192 86 A CA 1.010 53.006 52.037 -0.068 0.000 0.619 86 A CB 0.262 19.210 19.000 -0.087 0.000 0.837 86 A HN 0.703 nan 8.150 nan 0.000 0.446 87 K N -0.895 119.463 120.400 -0.069 0.000 2.523 87 K HA 0.542 4.862 4.320 0.000 0.000 0.257 87 K C -2.071 174.482 176.600 -0.079 0.000 0.932 87 K CA -0.529 55.686 56.287 -0.121 0.000 0.812 87 K CB 2.392 34.782 32.500 -0.184 0.000 1.326 87 K HN -0.021 nan 8.250 nan 0.000 0.433 88 V N 4.278 124.094 119.914 -0.162 0.000 2.370 88 V HA 0.458 4.578 4.120 0.000 0.000 0.283 88 V C -1.039 174.992 176.094 -0.106 0.000 1.023 88 V CA -0.547 61.744 62.300 -0.014 0.000 0.857 88 V CB 0.814 32.642 31.823 0.007 0.000 0.985 88 V HN 0.552 nan 8.190 nan 0.000 0.443 89 F N 4.016 124.089 119.950 0.206 0.000 2.311 89 F HA 0.466 4.993 4.527 0.000 0.000 0.371 89 F C 0.373 176.399 175.800 0.376 0.000 1.083 89 F CA -0.657 57.519 58.000 0.294 0.000 1.113 89 F CB 1.112 40.311 39.000 0.331 0.000 1.349 89 F HN 0.326 nan 8.300 nan 0.000 0.470 90 K N 2.585 123.200 120.400 0.357 0.000 2.205 90 K HA 0.144 4.464 4.320 0.000 0.000 0.279 90 K C 0.359 177.054 176.600 0.159 0.000 1.027 90 K CA -0.610 55.801 56.287 0.206 0.000 0.932 90 K CB 0.596 33.141 32.500 0.075 0.000 1.032 90 K HN 0.458 nan 8.250 nan 0.000 0.466 91 N N 2.327 120.909 118.700 -0.197 0.000 2.411 91 N HA -0.099 4.641 4.740 0.000 0.000 0.265 91 N C 0.734 176.126 175.510 -0.195 0.000 1.266 91 N CA 0.476 53.138 53.050 -0.647 0.000 0.889 91 N CB 0.869 38.776 38.487 -0.966 0.000 1.069 91 N HN 0.761 nan 8.380 nan 0.000 0.476 92 S N 4.234 119.877 115.700 -0.095 0.000 2.383 92 S HA -0.151 4.319 4.470 0.000 0.000 0.229 92 S C 1.303 175.894 174.600 -0.015 0.000 1.030 92 S CA 1.028 59.235 58.200 0.012 0.000 1.002 92 S CB -0.078 63.161 63.200 0.064 0.000 0.829 92 S HN 0.658 nan 8.310 nan 0.000 0.467 93 K N 0.205 120.556 120.400 -0.083 0.000 2.504 93 K HA 0.073 4.393 4.320 0.000 0.000 0.195 93 K C 0.189 176.775 176.600 -0.024 0.000 1.036 93 K CA -0.077 56.175 56.287 -0.058 0.000 0.984 93 K CB -0.249 32.201 32.500 -0.083 0.000 0.788 93 K HN 0.539 nan 8.250 nan 0.000 0.488 94 Y N 2.615 122.840 120.300 -0.123 0.000 2.811 94 Y HA -0.125 4.425 4.550 0.000 0.000 0.334 94 Y C 0.004 175.874 175.900 -0.051 0.000 1.247 94 Y CA -0.158 57.892 58.100 -0.083 0.000 1.526 94 Y CB 0.134 38.552 38.460 -0.069 0.000 1.284 94 Y HN -0.045 nan 8.280 nan 0.000 0.586 95 N N 3.551 121.816 118.700 -0.725 0.000 2.479 95 N HA 0.074 4.814 4.740 0.000 0.000 0.261 95 N C 0.255 175.194 175.510 -0.951 0.000 0.979 95 N CA 0.305 52.977 53.050 -0.629 0.000 0.930 95 N CB 1.305 39.604 38.487 -0.312 0.000 1.172 95 N HN 0.759 nan 8.380 nan 0.000 0.499 96 S N 3.187 118.407 115.700 -0.801 0.000 2.507 96 S HA -0.015 4.455 4.470 0.000 0.000 0.235 96 S C 1.694 176.125 174.600 -0.282 0.000 0.988 96 S CA 0.387 58.286 58.200 -0.502 0.000 0.944 96 S CB -0.073 63.018 63.200 -0.181 0.000 0.762 96 S HN 0.579 nan 8.310 nan 0.000 0.526 97 L N 1.397 122.459 121.223 -0.268 0.000 2.145 97 L HA 0.052 4.392 4.340 0.000 0.000 0.201 97 L C 2.889 179.621 176.870 -0.229 0.000 1.075 97 L CA 1.481 56.200 54.840 -0.201 0.000 0.773 97 L CB -0.835 41.130 42.059 -0.155 0.000 0.936 97 L HN 0.541 nan 8.230 nan 0.000 0.451 98 T N -3.577 110.836 114.554 -0.236 0.000 3.060 98 T HA 0.149 4.499 4.350 0.000 0.000 0.249 98 T C 1.034 175.590 174.700 -0.239 0.000 1.079 98 T CA -0.326 61.639 62.100 -0.225 0.000 1.013 98 T CB 0.230 69.013 68.868 -0.142 0.000 0.975 98 T HN 0.122 nan 8.240 nan 0.000 0.518 99 I N 1.005 121.429 120.570 -0.243 0.000 6.250 99 I HA -0.184 3.986 4.170 0.000 0.000 0.126 99 I C -0.061 176.102 176.117 0.077 0.000 1.820 99 I CA 0.150 61.403 61.300 -0.077 0.000 2.062 99 I CB -3.167 34.727 38.000 -0.177 0.000 3.453 99 I HN 0.449 nan 8.210 nan 0.000 0.177 100 N N 2.810 121.502 118.700 -0.014 0.000 2.487 100 N HA 0.373 5.113 4.740 0.000 0.000 0.292 100 N C 0.679 176.258 175.510 0.114 0.000 1.108 100 N CA 0.012 53.097 53.050 0.060 0.000 0.956 100 N CB 0.700 39.188 38.487 0.002 0.000 1.176 100 N HN 0.225 nan 8.380 nan 0.000 0.484 101 N N 0.889 119.658 118.700 0.114 0.000 2.758 101 N HA -0.210 4.530 4.740 0.000 0.000 0.248 101 N C -1.270 174.341 175.510 0.167 0.000 1.076 101 N CA 0.433 53.533 53.050 0.082 0.000 0.696 101 N CB -1.089 37.407 38.487 0.014 0.000 0.979 101 N HN 0.647 nan 8.380 nan 0.000 0.550 102 D N 1.293 121.820 120.400 0.211 0.000 2.600 102 D HA 0.328 4.968 4.640 0.000 0.000 0.226 102 D C 0.053 176.369 176.300 0.027 0.000 1.119 102 D CA 0.218 54.322 54.000 0.174 0.000 1.051 102 D CB -0.305 40.662 40.800 0.277 0.000 1.106 102 D HN 0.494 nan 8.370 nan 0.000 0.491 103 I N 0.674 121.204 120.570 -0.068 0.000 2.656 103 I HA 0.335 4.505 4.170 0.000 0.000 0.292 103 I C -1.180 174.916 176.117 -0.035 0.000 1.144 103 I CA -0.334 60.949 61.300 -0.028 0.000 1.038 103 I CB 2.158 40.176 38.000 0.030 0.000 1.244 103 I HN -0.107 nan 8.210 nan 0.000 0.420 104 T N 7.166 121.782 114.554 0.103 0.000 2.912 104 T HA 0.559 4.909 4.350 0.000 0.000 0.299 104 T C -0.894 174.011 174.700 0.341 0.000 1.052 104 T CA -0.440 61.795 62.100 0.224 0.000 0.996 104 T CB 1.757 70.684 68.868 0.098 0.000 1.070 104 T HN 0.336 nan 8.240 nan 0.000 0.465 105 L N 3.306 124.824 121.223 0.491 0.000 2.325 105 L HA 0.655 4.995 4.340 0.000 0.000 0.278 105 L C -0.880 176.276 176.870 0.477 0.000 1.023 105 L CA -0.931 54.175 54.840 0.443 0.000 0.811 105 L CB 1.320 43.582 42.059 0.338 0.000 1.249 105 L HN 0.373 nan 8.230 nan 0.000 0.431 106 L N 3.567 125.018 121.223 0.380 0.000 2.349 106 L HA 0.493 4.833 4.340 0.000 0.000 0.278 106 L C -0.385 176.475 176.870 -0.016 0.000 0.996 106 L CA -0.590 54.379 54.840 0.216 0.000 0.825 106 L CB 1.833 43.968 42.059 0.126 0.000 1.243 106 L HN 0.500 nan 8.230 nan 0.000 0.412 107 K N 4.412 124.654 120.400 -0.263 0.000 2.234 107 K HA 0.539 4.859 4.320 0.000 0.000 0.277 107 K C -0.728 175.635 176.600 -0.396 0.000 1.038 107 K CA -0.558 55.227 56.287 -0.837 0.000 0.888 107 K CB 0.896 32.825 32.500 -0.953 0.000 1.091 107 K HN 0.539 nan 8.250 nan 0.000 0.467 108 L N 3.218 124.221 121.223 -0.366 0.000 2.417 108 L HA 0.098 4.438 4.340 0.000 0.000 0.268 108 L C 1.573 178.344 176.870 -0.166 0.000 1.158 108 L CA -0.349 54.380 54.840 -0.185 0.000 0.819 108 L CB 1.422 43.409 42.059 -0.121 0.000 1.112 108 L HN 0.818 nan 8.230 nan 0.000 0.458 109 S N -0.673 114.967 115.700 -0.099 0.000 2.470 109 S HA 0.011 4.481 4.470 0.000 0.000 0.225 109 S C 0.720 175.282 174.600 -0.063 0.000 1.006 109 S CA 0.066 58.220 58.200 -0.077 0.000 0.934 109 S CB 0.015 63.185 63.200 -0.050 0.000 0.778 109 S HN 0.698 nan 8.310 nan 0.000 0.517 110 T N 2.267 116.786 114.554 -0.057 0.000 2.879 110 T HA 0.718 5.068 4.350 0.000 0.000 0.290 110 T C -0.268 174.404 174.700 -0.045 0.000 0.993 110 T CA -0.464 61.611 62.100 -0.043 0.000 0.975 110 T CB 1.588 70.442 68.868 -0.024 0.000 0.981 110 T HN 0.459 nan 8.240 nan 0.000 0.439 111 A N 2.634 125.423 122.820 -0.053 0.000 2.498 111 A HA 0.666 4.986 4.320 0.000 0.000 0.239 111 A C 0.770 178.331 177.584 -0.038 0.000 1.068 111 A CA -0.392 51.607 52.037 -0.064 0.000 0.766 111 A CB -0.080 18.868 19.000 -0.086 0.000 1.003 111 A HN 1.068 nan 8.150 nan 0.000 0.497 112 A N 1.934 124.740 122.820 -0.022 0.000 2.340 112 A HA 0.548 4.868 4.320 0.000 0.000 0.268 112 A C 0.524 178.120 177.584 0.019 0.000 1.100 112 A CA -0.206 51.868 52.037 0.062 0.000 0.803 112 A CB 0.116 19.247 19.000 0.219 0.000 1.043 112 A HN 0.952 nan 8.150 nan 0.000 0.488 113 S N 2.140 117.903 115.700 0.105 0.000 2.404 113 S HA 0.443 4.913 4.470 0.000 0.000 0.309 113 S C -0.506 174.266 174.600 0.288 0.000 1.076 113 S CA -0.333 57.930 58.200 0.105 0.000 1.095 113 S CB -0.284 62.962 63.200 0.077 0.000 0.972 113 S HN 0.411 nan 8.310 nan 0.000 0.484 114 F N 3.243 123.222 119.950 0.047 0.000 2.518 114 F HA 0.403 4.930 4.527 0.000 0.000 0.359 114 F C 1.441 177.266 175.800 0.041 0.000 1.118 114 F CA -0.732 57.300 58.000 0.054 0.000 1.287 114 F CB 0.357 39.395 39.000 0.064 0.000 1.132 114 F HN 0.662 nan 8.300 nan 0.000 0.587 115 S N 1.699 117.508 115.700 0.181 0.000 3.003 115 S HA 0.260 4.730 4.470 0.000 0.000 0.313 115 S C 0.448 175.064 174.600 0.027 0.000 1.230 115 S CA -0.760 57.495 58.200 0.092 0.000 0.977 115 S CB 1.451 64.694 63.200 0.072 0.000 1.340 115 S HN 0.484 nan 8.310 nan 0.000 0.608 116 Q N 0.631 120.434 119.800 0.005 0.000 2.224 116 Q HA -0.013 4.328 4.340 0.000 0.000 0.203 116 Q C 1.450 177.411 176.000 -0.064 0.000 0.970 116 Q CA 1.808 57.593 55.803 -0.030 0.000 0.865 116 Q CB -0.286 28.432 28.738 -0.034 0.000 0.922 116 Q HN 0.897 nan 8.270 nan 0.000 0.445 117 T N -4.006 110.518 114.554 -0.050 0.000 3.054 117 T HA 0.291 4.641 4.350 0.000 0.000 0.255 117 T C 0.123 174.784 174.700 -0.064 0.000 1.035 117 T CA -0.311 61.748 62.100 -0.068 0.000 0.941 117 T CB 0.598 69.445 68.868 -0.036 0.000 1.026 117 T HN -0.142 nan 8.240 nan 0.000 0.533 118 V N 2.418 122.292 119.914 -0.067 0.000 2.532 118 V HA 0.741 4.862 4.120 0.000 0.000 0.294 118 V C -0.520 175.344 176.094 -0.383 0.000 1.036 118 V CA -0.413 61.827 62.300 -0.100 0.000 0.876 118 V CB 1.375 33.232 31.823 0.055 0.000 1.012 118 V HN 0.701 nan 8.190 nan 0.000 0.432 119 S N 3.592 118.951 115.700 -0.567 0.000 2.672 119 S HA 0.948 5.418 4.470 0.000 0.000 0.271 119 S C -0.590 173.699 174.600 -0.518 0.000 1.171 119 S CA -0.249 57.317 58.200 -1.057 0.000 0.817 119 S CB 1.889 64.841 63.200 -0.413 0.000 1.150 119 S HN 1.443 nan 8.310 nan 0.000 0.478 120 A N 0.188 122.824 122.820 -0.307 0.000 2.282 120 A HA 0.840 5.160 4.320 0.000 0.000 0.319 120 A C -0.136 177.492 177.584 0.072 0.000 1.121 120 A CA -0.726 51.351 52.037 0.067 0.000 0.836 120 A CB 1.154 20.271 19.000 0.195 0.000 1.146 120 A HN 1.482 nan 8.150 nan 0.000 0.494 121 V N 0.717 120.526 119.914 -0.176 0.000 2.837 121 V HA 0.430 4.550 4.120 0.000 0.000 0.310 121 V C 0.090 175.995 176.094 -0.316 0.000 1.059 121 V CA -0.629 61.247 62.300 -0.706 0.000 1.004 121 V CB 1.173 32.213 31.823 -1.305 0.000 1.045 121 V HN 1.040 nan 8.190 nan 0.000 0.465 122 c N 5.486 123.922 118.600 -0.273 0.000 2.459 122 c HA 0.521 5.092 4.570 0.000 0.000 0.374 122 c C 0.174 174.198 174.090 -0.109 0.000 1.241 122 c CA -0.768 55.487 56.329 -0.123 0.000 2.352 122 c CB 0.113 42.585 42.510 -0.064 0.000 2.490 122 c HN 0.743 nan 8.230 nan 0.000 0.583 123 L N 4.294 125.482 121.223 -0.058 0.000 2.322 123 L HA 0.477 4.817 4.340 0.000 0.000 0.279 123 L C -1.697 175.175 176.870 0.003 0.000 1.036 123 L CA -1.213 53.604 54.840 -0.038 0.000 0.807 123 L CB 1.430 43.466 42.059 -0.037 0.000 1.226 123 L HN 0.518 nan 8.230 nan 0.000 0.433 124 P HA 0.171 nan 4.420 nan 0.000 0.279 124 P C -0.934 176.405 177.300 0.065 0.000 1.276 124 P CA -0.490 62.672 63.100 0.103 0.000 0.801 124 P CB 1.291 33.111 31.700 0.201 0.000 1.127 125 S N -1.352 114.386 115.700 0.063 0.000 2.617 125 S HA 0.467 4.937 4.470 0.000 0.000 0.283 125 S C 1.352 175.979 174.600 0.044 0.000 1.189 125 S CA -0.112 58.107 58.200 0.031 0.000 1.036 125 S CB 0.952 64.156 63.200 0.008 0.000 1.014 125 S HN 0.535 nan 8.310 nan 0.000 0.522 126 A N 1.944 124.784 122.820 0.033 0.000 2.084 126 A HA -0.042 4.278 4.320 0.000 0.000 0.221 126 A C 2.135 179.740 177.584 0.035 0.000 1.161 126 A CA 1.859 53.920 52.037 0.040 0.000 0.653 126 A CB -1.207 17.812 19.000 0.032 0.000 0.802 126 A HN 1.430 nan 8.150 nan 0.000 0.457 127 S N -0.776 114.933 115.700 0.016 0.000 2.556 127 S HA 0.116 4.586 4.470 0.000 0.000 0.216 127 S C -0.096 174.487 174.600 -0.028 0.000 0.970 127 S CA -0.405 57.794 58.200 -0.002 0.000 0.912 127 S CB -0.156 63.036 63.200 -0.013 0.000 0.790 127 S HN 0.377 nan 8.310 nan 0.000 0.504 128 D N 2.980 123.365 120.400 -0.024 0.000 2.423 128 D HA 0.289 4.929 4.640 0.000 0.000 0.238 128 D C -0.649 175.558 176.300 -0.155 0.000 1.142 128 D CA 0.709 54.632 54.000 -0.128 0.000 0.884 128 D CB 0.681 41.433 40.800 -0.079 0.000 1.199 128 D HN 0.312 nan 8.370 nan 0.000 0.438 129 D N 1.016 121.203 120.400 -0.356 0.000 2.549 129 D HA 0.235 4.876 4.640 0.000 0.000 0.251 129 D C -1.475 174.570 176.300 -0.425 0.000 1.153 129 D CA -0.576 53.282 54.000 -0.238 0.000 0.861 129 D CB 0.168 40.885 40.800 -0.139 0.000 1.207 129 D HN 0.043 nan 8.370 nan 0.000 0.543 130 F N 2.413 122.355 119.950 -0.014 0.000 2.332 130 F HA 0.581 5.108 4.527 0.000 0.000 0.368 130 F C 1.017 176.809 175.800 -0.013 0.000 1.110 130 F CA -0.916 57.073 58.000 -0.018 0.000 1.087 130 F CB 1.372 40.359 39.000 -0.023 0.000 1.235 130 F HN 0.357 nan 8.300 nan 0.000 0.470 131 A N 2.402 125.275 122.820 0.088 0.000 2.483 131 A HA 0.552 4.872 4.320 0.000 0.000 0.238 131 A C 0.474 178.100 177.584 0.070 0.000 1.070 131 A CA -0.162 51.910 52.037 0.058 0.000 0.770 131 A CB -0.032 18.982 19.000 0.023 0.000 1.008 131 A HN 0.903 nan 8.150 nan 0.000 0.497 132 A N 0.750 123.601 122.820 0.052 0.000 2.511 132 A HA 0.498 4.818 4.320 0.000 0.000 0.242 132 A C 1.609 179.217 177.584 0.040 0.000 1.069 132 A CA 0.811 52.877 52.037 0.047 0.000 0.763 132 A CB -0.578 18.448 19.000 0.044 0.000 1.001 132 A HN 2.751 nan 8.150 nan 0.000 0.498 133 G N 1.538 110.360 108.800 0.037 0.000 2.234 133 G HA2 -0.206 3.754 3.960 0.000 0.000 0.235 133 G HA3 -0.206 3.754 3.960 0.000 0.000 0.235 133 G C 0.516 175.437 174.900 0.035 0.000 0.997 133 G CA 0.330 45.449 45.100 0.033 0.000 0.623 133 G HN 1.225 nan 8.290 nan 0.000 0.514 134 T N 2.592 117.173 114.554 0.045 0.000 2.928 134 T HA 0.444 4.794 4.350 0.000 0.000 0.305 134 T C 0.546 175.272 174.700 0.043 0.000 1.035 134 T CA 1.036 63.169 62.100 0.055 0.000 1.145 134 T CB 1.098 70.024 68.868 0.097 0.000 0.963 134 T HN 0.263 nan 8.240 nan 0.000 0.545 135 T N 3.882 118.466 114.554 0.050 0.000 2.749 135 T HA 0.409 4.759 4.350 0.000 0.000 0.295 135 T C 0.248 174.996 174.700 0.080 0.000 0.936 135 T CA -0.588 61.544 62.100 0.053 0.000 1.060 135 T CB -0.075 68.831 68.868 0.063 0.000 0.904 135 T HN 0.700 nan 8.240 nan 0.000 0.500 136 c N 2.701 121.332 118.600 0.053 0.000 3.017 136 c HA 0.893 5.463 4.570 0.000 0.000 0.380 136 c C -0.069 174.050 174.090 0.049 0.000 1.583 136 c CA -0.648 55.730 56.329 0.083 0.000 1.616 136 c CB 1.581 44.073 42.510 -0.031 0.000 2.145 136 c HN 0.611 nan 8.230 nan 0.000 0.466 137 V N 0.149 120.056 119.914 -0.011 0.000 2.925 137 V HA 0.752 4.872 4.120 0.000 0.000 0.311 137 V C -0.413 175.503 176.094 -0.296 0.000 1.104 137 V CA -0.165 62.032 62.300 -0.171 0.000 0.954 137 V CB 2.066 33.708 31.823 -0.301 0.000 1.022 137 V HN 0.960 nan 8.190 nan 0.000 0.427 138 T N 2.082 116.454 114.554 -0.304 0.000 2.893 138 T HA 0.781 5.131 4.350 0.000 0.000 0.293 138 T C -0.564 173.912 174.700 -0.374 0.000 1.027 138 T CA -0.026 61.907 62.100 -0.278 0.000 0.988 138 T CB 1.588 70.395 68.868 -0.101 0.000 1.043 138 T HN 1.081 nan 8.240 nan 0.000 0.461 139 T N 0.458 114.767 114.554 -0.409 0.000 2.901 139 T HA 0.950 5.300 4.350 0.000 0.000 0.293 139 T C 0.052 174.540 174.700 -0.354 0.000 1.084 139 T CA -0.350 61.460 62.100 -0.484 0.000 1.008 139 T CB 1.696 70.099 68.868 -0.776 0.000 1.170 139 T HN 1.236 nan 8.240 nan 0.000 0.509 140 G N -0.590 107.947 108.800 -0.438 0.000 2.321 140 G HA2 0.337 4.298 3.960 0.000 0.000 0.298 140 G HA3 0.337 4.298 3.960 0.000 0.000 0.298 140 G C -1.351 173.303 174.900 -0.409 0.000 1.385 140 G CA -0.862 44.019 45.100 -0.365 0.000 0.856 140 G HN 0.689 nan 8.290 nan 0.000 0.584 141 W N 1.342 122.557 121.300 -0.141 0.000 3.015 141 W HA 0.415 5.075 4.660 0.000 0.000 0.429 141 W C 1.061 177.493 176.519 -0.145 0.000 0.976 141 W CA -0.159 57.054 57.345 -0.220 0.000 2.086 141 W CB 0.846 30.032 29.460 -0.456 0.000 1.125 141 W HN 0.823 nan 8.180 nan 0.000 0.721 142 G N 0.701 109.560 108.800 0.097 0.000 2.651 142 G HA2 0.329 4.289 3.960 0.000 0.000 0.260 142 G HA3 0.329 4.289 3.960 0.000 0.000 0.260 142 G C 0.037 174.980 174.900 0.071 0.000 1.216 142 G CA -0.713 44.445 45.100 0.096 0.000 0.913 142 G HN -0.012 nan 8.290 nan 0.000 0.535 143 L N -0.047 121.228 121.223 0.088 0.000 2.593 143 L HA 0.010 4.350 4.340 0.000 0.000 0.287 143 L C 1.978 178.887 176.870 0.066 0.000 1.243 143 L CA 0.595 55.489 54.840 0.090 0.000 0.890 143 L CB 0.589 42.729 42.059 0.135 0.000 1.134 143 L HN 0.811 nan 8.230 nan 0.000 0.502 144 T N -0.602 113.986 114.554 0.057 0.000 3.040 144 T HA 0.241 4.591 4.350 0.000 0.000 0.250 144 T C 0.561 175.294 174.700 0.056 0.000 1.058 144 T CA -0.241 61.883 62.100 0.041 0.000 0.988 144 T CB 0.262 69.145 68.868 0.025 0.000 0.993 144 T HN 0.577 nan 8.240 nan 0.000 0.519 145 R N -0.052 120.497 120.500 0.082 0.000 2.522 145 R HA 0.420 4.760 4.340 0.000 0.000 0.273 145 R C -1.471 174.925 176.300 0.160 0.000 1.133 145 R CA -0.720 55.441 56.100 0.101 0.000 0.969 145 R CB 1.339 31.678 30.300 0.065 0.000 1.235 145 R HN 0.324 nan 8.270 nan 0.000 0.433 151 T N 4.613 119.193 114.554 0.044 0.000 2.749 151 T HA 0.516 4.866 4.350 0.000 0.000 0.287 151 T C -2.426 172.288 174.700 0.024 0.000 0.970 151 T CA -0.815 61.311 62.100 0.042 0.000 0.980 151 T CB 1.214 70.107 68.868 0.043 0.000 0.924 151 T HN 0.374 nan 8.240 nan 0.000 0.456 152 P HA 0.348 nan 4.420 nan 0.000 0.278 152 P C 0.032 177.349 177.300 0.029 0.000 1.238 152 P CA -0.325 62.791 63.100 0.026 0.000 0.794 152 P CB 1.377 33.092 31.700 0.025 0.000 0.955 153 D N 1.117 121.506 120.400 -0.019 0.000 2.137 153 D HA 0.002 4.642 4.640 0.000 0.000 0.202 153 D C 0.637 176.898 176.300 -0.065 0.000 0.970 153 D CA 1.133 55.091 54.000 -0.070 0.000 0.837 153 D CB 0.293 41.044 40.800 -0.080 0.000 0.981 153 D HN 0.367 nan 8.370 nan 0.000 0.475 154 R N 0.194 120.615 120.500 -0.131 0.000 2.540 154 R HA 0.378 4.718 4.340 0.000 0.000 0.287 154 R C -0.535 175.588 176.300 -0.295 0.000 0.980 154 R CA -1.156 54.694 56.100 -0.416 0.000 0.966 154 R CB 1.422 31.324 30.300 -0.664 0.000 1.106 154 R HN -0.011 nan 8.270 nan 0.000 0.480 155 L N 2.579 123.505 121.223 -0.496 0.000 2.559 155 L HA -0.048 4.292 4.340 0.000 0.000 0.274 155 L C -0.359 176.308 176.870 -0.339 0.000 1.205 155 L CA 1.037 55.441 54.840 -0.727 0.000 0.907 155 L CB 0.305 42.027 42.059 -0.561 0.000 1.153 155 L HN 0.429 nan 8.230 nan 0.000 0.490 156 Q N 4.649 124.219 119.800 -0.384 0.000 2.248 156 Q HA 0.476 4.816 4.340 0.000 0.000 0.263 156 Q C -0.944 174.922 176.000 -0.223 0.000 1.007 156 Q CA -0.531 55.152 55.803 -0.199 0.000 0.877 156 Q CB 2.010 30.655 28.738 -0.155 0.000 1.315 156 Q HN 0.775 nan 8.270 nan 0.000 0.454 157 Q N -0.867 118.854 119.800 -0.132 0.000 2.495 157 Q HA 0.909 5.249 4.340 0.000 0.000 0.287 157 Q C -1.694 174.244 176.000 -0.104 0.000 1.078 157 Q CA -1.231 54.468 55.803 -0.174 0.000 0.793 157 Q CB 2.296 31.008 28.738 -0.043 0.000 1.459 157 Q HN 0.540 nan 8.270 nan 0.000 0.422 158 A N 0.932 123.676 122.820 -0.126 0.000 2.540 158 A HA 0.636 4.956 4.320 0.000 0.000 0.297 158 A C -1.234 176.312 177.584 -0.062 0.000 1.056 158 A CA -0.681 51.317 52.037 -0.066 0.000 0.700 158 A CB 2.157 21.122 19.000 -0.058 0.000 1.280 158 A HN 0.571 nan 8.150 nan 0.000 0.398 159 S N 1.067 116.759 115.700 -0.012 0.000 2.541 159 S HA 0.818 5.288 4.470 0.000 0.000 0.283 159 S C -0.287 174.311 174.600 -0.003 0.000 1.196 159 S CA -0.427 57.779 58.200 0.010 0.000 1.062 159 S CB 0.681 63.913 63.200 0.054 0.000 1.009 159 S HN 1.239 nan 8.310 nan 0.000 0.502 160 L N 0.330 121.546 121.223 -0.012 0.000 2.582 160 L HA 0.786 5.126 4.340 0.000 0.000 0.257 160 L C -3.206 173.650 176.870 -0.023 0.000 0.974 160 L CA -2.329 52.499 54.840 -0.020 0.000 0.851 160 L CB 2.351 44.388 42.059 -0.036 0.000 1.424 160 L HN 0.343 nan 8.230 nan 0.000 0.412 161 P HA 0.410 nan 4.420 nan 0.000 0.286 161 P C -1.021 176.264 177.300 -0.026 0.000 1.261 161 P CA -0.514 62.581 63.100 -0.007 0.000 0.821 161 P CB 1.954 33.661 31.700 0.011 0.000 1.013 162 L N 2.164 123.375 121.223 -0.021 0.000 2.371 162 L HA 0.313 4.654 4.340 0.000 0.000 0.272 162 L C 0.579 177.456 176.870 0.011 0.000 1.124 162 L CA -0.672 54.151 54.840 -0.028 0.000 0.816 162 L CB 0.171 42.221 42.059 -0.015 0.000 1.129 162 L HN 0.260 nan 8.230 nan 0.000 0.448 163 L N 1.278 122.514 121.223 0.021 0.000 2.331 163 L HA 0.470 4.811 4.340 0.000 0.000 0.268 163 L C 0.283 177.189 176.870 0.059 0.000 1.015 163 L CA -0.140 54.733 54.840 0.054 0.000 0.807 163 L CB 1.918 44.028 42.059 0.084 0.000 1.293 163 L HN 0.672 nan 8.230 nan 0.000 0.451 164 S N -0.863 114.878 115.700 0.070 0.000 2.585 164 S HA 0.299 4.769 4.470 0.000 0.000 0.277 164 S C 0.600 175.249 174.600 0.081 0.000 1.241 164 S CA -0.620 57.620 58.200 0.066 0.000 1.041 164 S CB 0.882 64.116 63.200 0.056 0.000 0.987 164 S HN 0.539 nan 8.310 nan 0.000 0.512 165 N N 1.769 120.515 118.700 0.077 0.000 2.205 165 N HA -0.080 4.660 4.740 0.000 0.000 0.186 165 N C 1.583 177.152 175.510 0.097 0.000 1.015 165 N CA 1.786 54.891 53.050 0.092 0.000 0.862 165 N CB -0.865 37.670 38.487 0.080 0.000 0.986 165 N HN 0.777 nan 8.380 nan 0.000 0.429 166 T N 0.779 115.378 114.554 0.075 0.000 2.746 166 T HA -0.069 4.281 4.350 0.000 0.000 0.267 166 T C 1.510 176.251 174.700 0.067 0.000 1.039 166 T CA 1.006 63.144 62.100 0.063 0.000 1.142 166 T CB -0.207 68.687 68.868 0.043 0.000 0.866 166 T HN 0.312 nan 8.240 nan 0.000 0.444 167 N N 0.396 119.143 118.700 0.079 0.000 2.331 167 N HA -0.040 4.700 4.740 0.000 0.000 0.180 167 N C 2.063 177.676 175.510 0.171 0.000 1.019 167 N CA 0.530 53.633 53.050 0.088 0.000 0.881 167 N CB -0.532 38.015 38.487 0.101 0.000 0.972 167 N HN 0.358 nan 8.380 nan 0.000 0.435 168 c N 1.591 120.319 118.600 0.214 0.000 2.435 168 c HA 0.050 4.620 4.570 0.000 0.000 0.279 168 c C 2.340 176.629 174.090 0.332 0.000 1.321 168 c CA 0.548 57.076 56.329 0.333 0.000 1.752 168 c CB -0.655 42.009 42.510 0.257 0.000 1.959 168 c HN 0.365 nan 8.230 nan 0.000 0.500 169 K N 0.418 120.944 120.400 0.209 0.000 2.209 169 K HA -0.114 4.206 4.320 0.000 0.000 0.204 169 K C 1.977 178.631 176.600 0.091 0.000 1.048 169 K CA 1.132 57.525 56.287 0.177 0.000 0.940 169 K CB -0.106 32.466 32.500 0.120 0.000 0.729 169 K HN 0.559 nan 8.250 nan 0.000 0.451 170 K N -0.361 120.038 120.400 -0.002 0.000 2.280 170 K HA -0.143 4.177 4.320 0.000 0.000 0.202 170 K C 1.336 177.772 176.600 -0.274 0.000 1.047 170 K CA 1.256 57.441 56.287 -0.171 0.000 0.942 170 K CB 0.028 32.345 32.500 -0.304 0.000 0.739 170 K HN 0.224 nan 8.250 nan 0.000 0.457 171 Y N -2.160 118.067 120.300 -0.122 0.000 2.464 171 Y HA 0.000 4.551 4.550 0.000 0.000 0.288 171 Y C 1.342 176.938 175.900 -0.507 0.000 1.133 171 Y CA 0.399 58.268 58.100 -0.386 0.000 1.223 171 Y CB 0.165 38.313 38.460 -0.521 0.000 1.187 171 Y HN 0.054 nan 8.280 nan 0.000 0.539 172 W N -0.532 120.912 121.300 0.240 0.000 2.998 172 W HA 0.459 5.119 4.660 0.000 0.000 0.336 172 W C 1.467 178.084 176.519 0.162 0.000 1.112 172 W CA 0.504 57.980 57.345 0.218 0.000 1.682 172 W CB 0.127 29.761 29.460 0.290 0.000 1.065 172 W HN 0.192 nan 8.180 nan 0.000 0.570 173 G N 1.602 110.572 108.800 0.284 0.000 2.574 173 G HA2 -0.467 3.493 3.960 0.000 0.000 0.286 173 G HA3 -0.467 3.493 3.960 0.000 0.000 0.286 173 G C 1.042 176.055 174.900 0.188 0.000 1.212 173 G CA 1.672 46.884 45.100 0.186 0.000 0.979 173 G HN 0.310 nan 8.290 nan 0.000 0.557 174 T N -0.853 113.784 114.554 0.138 0.000 3.155 174 T HA 0.108 4.458 4.350 0.000 0.000 0.264 174 T C 1.814 176.588 174.700 0.123 0.000 1.160 174 T CA 1.826 63.992 62.100 0.109 0.000 1.075 174 T CB -0.106 68.803 68.868 0.068 0.000 0.921 174 T HN 0.659 nan 8.240 nan 0.000 0.533 175 K N 0.286 120.798 120.400 0.187 0.000 2.365 175 K HA 0.123 4.443 4.320 0.000 0.000 0.199 175 K C 0.204 176.956 176.600 0.254 0.000 1.045 175 K CA 0.305 56.700 56.287 0.180 0.000 0.962 175 K CB 0.051 32.701 32.500 0.250 0.000 0.759 175 K HN 0.384 nan 8.250 nan 0.000 0.469 176 I N 2.756 123.481 120.570 0.259 0.000 2.312 176 I HA 0.089 4.259 4.170 0.000 0.000 0.291 176 I C 0.277 176.482 176.117 0.147 0.000 1.031 176 I CA -0.202 61.233 61.300 0.224 0.000 1.293 176 I CB 0.710 38.840 38.000 0.217 0.000 1.403 176 I HN -0.097 nan 8.210 nan 0.000 0.484 177 K N 4.595 125.074 120.400 0.131 0.000 2.168 177 K HA 0.289 4.609 4.320 0.000 0.000 0.239 177 K C 0.537 177.185 176.600 0.080 0.000 0.999 177 K CA -0.735 55.606 56.287 0.090 0.000 0.900 177 K CB 1.146 33.690 32.500 0.074 0.000 1.111 177 K HN 0.289 nan 8.250 nan 0.000 0.452 178 D N 0.904 121.342 120.400 0.063 0.000 2.144 178 D HA -0.116 4.525 4.640 0.000 0.000 0.199 178 D C 1.028 177.363 176.300 0.060 0.000 0.984 178 D CA 1.245 55.279 54.000 0.057 0.000 0.834 178 D CB -0.042 40.786 40.800 0.046 0.000 0.955 178 D HN 0.592 nan 8.370 nan 0.000 0.465 179 A N -0.212 122.644 122.820 0.060 0.000 2.310 179 A HA 0.195 4.515 4.320 0.000 0.000 0.230 179 A C 0.611 178.240 177.584 0.075 0.000 1.294 179 A CA 0.142 52.216 52.037 0.062 0.000 0.898 179 A CB -0.537 18.495 19.000 0.053 0.000 0.917 179 A HN 0.113 nan 8.150 nan 0.000 0.491 180 M N -0.862 118.784 119.600 0.076 0.000 2.644 180 M HA 0.656 5.136 4.480 0.000 0.000 0.304 180 M C -0.848 175.485 176.300 0.055 0.000 1.215 180 M CA -0.477 54.866 55.300 0.071 0.000 0.871 180 M CB 2.545 35.195 32.600 0.083 0.000 1.740 180 M HN 0.213 nan 8.290 nan 0.000 0.464 181 I N 0.330 120.927 120.570 0.045 0.000 2.752 181 I HA 0.547 4.717 4.170 0.000 0.000 0.295 181 I C -1.609 174.536 176.117 0.047 0.000 1.219 181 I CA -0.439 60.882 61.300 0.036 0.000 1.030 181 I CB 1.576 39.581 38.000 0.009 0.000 1.259 181 I HN 0.788 nan 8.210 nan 0.000 0.423 182 c N 5.621 124.241 118.600 0.034 0.000 2.399 182 c HA 1.023 5.593 4.570 0.000 0.000 0.348 182 c C 0.191 174.287 174.090 0.009 0.000 1.183 182 c CA -0.263 56.097 56.329 0.051 0.000 2.023 182 c CB 0.851 43.393 42.510 0.053 0.000 2.361 182 c HN 0.872 nan 8.230 nan 0.000 0.521 183 A N 0.990 123.833 122.820 0.039 0.000 2.604 183 A HA 0.932 5.252 4.320 0.000 0.000 0.295 183 A C -0.165 177.430 177.584 0.019 0.000 1.067 183 A CA 0.439 52.452 52.037 -0.040 0.000 0.683 183 A CB 0.920 19.772 19.000 -0.248 0.000 1.281 183 A HN 2.568 nan 8.150 nan 0.000 0.407 184 G N -0.071 108.720 108.800 -0.014 0.000 2.408 184 G HA2 0.520 4.481 3.960 0.000 0.000 0.204 184 G HA3 0.520 4.481 3.960 0.000 0.000 0.204 184 G C 0.802 175.676 174.900 -0.043 0.000 1.186 184 G CA 1.453 46.544 45.100 -0.014 0.000 1.139 184 G HN 2.666 nan 8.290 nan 0.000 0.563 185 A N -1.946 120.831 122.820 -0.072 0.000 2.826 185 A HA 0.139 4.459 4.320 0.000 0.000 0.274 185 A C 1.521 179.084 177.584 -0.034 0.000 1.443 185 A CA 2.659 54.633 52.037 -0.106 0.000 0.833 185 A CB -2.128 16.732 19.000 -0.234 0.000 1.023 185 A HN 2.642 nan 8.150 nan 0.000 0.600 186 S N -2.712 112.978 115.700 -0.017 0.000 2.749 186 S HA 0.529 4.999 4.470 0.000 0.000 0.246 186 S C 1.599 176.202 174.600 0.004 0.000 1.023 186 S CA 1.048 59.249 58.200 0.001 0.000 1.012 186 S CB 0.388 63.591 63.200 0.005 0.000 0.942 186 S HN 2.452 nan 8.310 nan 0.000 0.531 187 G N 0.484 109.285 108.800 0.001 0.000 2.231 187 G HA2 -0.177 3.784 3.960 0.000 0.000 0.206 187 G HA3 -0.177 3.784 3.960 0.000 0.000 0.206 187 G C 0.028 174.931 174.900 0.004 0.000 0.996 187 G CA 0.022 45.125 45.100 0.006 0.000 0.645 187 G HN 1.562 nan 8.290 nan 0.000 0.498 188 V N -2.276 117.638 119.914 -0.000 0.000 3.155 188 V HA 0.990 5.110 4.120 0.000 0.000 0.313 188 V C -0.163 175.929 176.094 -0.004 0.000 1.162 188 V CA -0.196 62.103 62.300 -0.001 0.000 1.048 188 V CB 1.807 33.628 31.823 -0.005 0.000 1.092 188 V HN 1.569 nan 8.190 nan 0.000 0.447 189 S N 0.233 115.931 115.700 -0.004 0.000 2.560 189 S HA 0.539 5.009 4.470 0.000 0.000 0.283 189 S C -0.568 174.024 174.600 -0.013 0.000 1.141 189 S CA -0.297 57.898 58.200 -0.008 0.000 0.902 189 S CB 1.758 64.949 63.200 -0.015 0.000 1.104 189 S HN 1.230 nan 8.310 nan 0.000 0.454 190 S N 2.158 117.846 115.700 -0.020 0.000 2.584 190 S HA 0.606 5.076 4.470 0.000 0.000 0.270 190 S C -0.045 174.530 174.600 -0.041 0.000 1.346 190 S CA -0.244 57.935 58.200 -0.035 0.000 1.018 190 S CB 0.828 63.976 63.200 -0.087 0.000 0.899 190 S HN 0.857 nan 8.310 nan 0.000 0.542 191 c N 1.991 120.580 118.600 -0.018 0.000 3.340 191 c HA 0.494 5.065 4.570 0.000 0.000 0.333 191 c C -0.466 173.647 174.090 0.038 0.000 1.464 191 c CA -0.964 55.363 56.329 -0.003 0.000 1.337 191 c CB 0.962 43.482 42.510 0.018 0.000 1.740 191 c HN 0.903 nan 8.230 nan 0.000 0.450 192 M N 2.075 121.715 119.600 0.065 0.000 2.336 192 M HA 0.229 4.709 4.480 0.000 0.000 0.371 192 M C 1.317 177.696 176.300 0.132 0.000 1.542 192 M CA 2.274 57.640 55.300 0.111 0.000 0.959 192 M CB -0.088 32.600 32.600 0.148 0.000 2.033 192 M HN 1.153 nan 8.290 nan 0.000 0.472 193 G N 2.474 111.363 108.800 0.148 0.000 2.218 193 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 193 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 193 G C 0.423 175.453 174.900 0.216 0.000 0.994 193 G CA 0.056 45.274 45.100 0.197 0.000 0.637 193 G HN 0.689 nan 8.290 nan 0.000 0.505 194 D N 0.940 121.417 120.400 0.128 0.000 2.333 194 D HA 0.195 4.835 4.640 0.000 0.000 0.208 194 D C 1.438 177.778 176.300 0.067 0.000 0.984 194 D CA 0.702 54.755 54.000 0.087 0.000 0.873 194 D CB 0.086 40.901 40.800 0.026 0.000 0.935 194 D HN 0.328 nan 8.370 nan 0.000 0.521 195 S N -0.596 115.152 115.700 0.081 0.000 2.599 195 S HA 0.223 4.694 4.470 0.000 0.000 0.303 195 S C 1.533 176.143 174.600 0.017 0.000 1.267 195 S CA 1.014 59.269 58.200 0.092 0.000 1.055 195 S CB 0.639 63.963 63.200 0.208 0.000 0.790 195 S HN 0.497 nan 8.310 nan 0.000 0.500 196 G N 2.348 111.155 108.800 0.012 0.000 2.234 196 G HA2 -0.207 3.753 3.960 0.000 0.000 0.260 196 G HA3 -0.207 3.753 3.960 0.000 0.000 0.260 196 G C 0.462 175.379 174.900 0.028 0.000 0.987 196 G CA 0.125 45.216 45.100 -0.015 0.000 0.625 196 G HN 1.136 nan 8.290 nan 0.000 0.532 197 G N 0.633 109.459 108.800 0.043 0.000 2.651 197 G HA2 0.602 4.562 3.960 0.000 0.000 0.260 197 G HA3 0.602 4.562 3.960 0.000 0.000 0.260 197 G C -1.903 173.031 174.900 0.058 0.000 1.216 197 G CA -0.196 44.933 45.100 0.048 0.000 0.913 197 G HN 0.383 nan 8.290 nan 0.000 0.535 198 P HA 0.363 nan 4.420 nan 0.000 0.284 198 P C -1.218 176.053 177.300 -0.048 0.000 1.258 198 P CA -0.600 62.508 63.100 0.014 0.000 0.824 198 P CB 2.099 33.839 31.700 0.065 0.000 1.038 199 L N 4.040 125.209 121.223 -0.090 0.000 2.377 199 L HA 0.409 4.749 4.340 0.000 0.000 0.270 199 L C -0.848 175.906 176.870 -0.193 0.000 0.991 199 L CA -0.833 53.878 54.840 -0.216 0.000 0.851 199 L CB 1.115 42.920 42.059 -0.424 0.000 1.218 199 L HN 0.210 nan 8.230 nan 0.000 0.420 200 V N 1.596 121.427 119.914 -0.139 0.000 2.715 200 V HA 0.857 4.977 4.120 0.000 0.000 0.310 200 V C -0.283 175.909 176.094 0.164 0.000 1.054 200 V CA -0.575 61.723 62.300 -0.004 0.000 0.928 200 V CB 1.282 33.178 31.823 0.122 0.000 1.007 200 V HN 0.829 nan 8.190 nan 0.000 0.437 201 c N 2.756 121.426 118.600 0.116 0.000 2.802 201 c HA 0.608 5.178 4.570 0.000 0.000 0.307 201 c C -0.007 174.123 174.090 0.066 0.000 1.222 201 c CA -1.005 55.391 56.329 0.112 0.000 1.580 201 c CB 1.835 44.278 42.510 -0.111 0.000 2.119 201 c HN 0.995 nan 8.230 nan 0.000 0.479 202 K N 1.547 121.869 120.400 -0.131 0.000 2.249 202 K HA 0.372 4.692 4.320 0.000 0.000 0.280 202 K C -0.363 176.220 176.600 -0.029 0.000 1.033 202 K CA -0.017 56.096 56.287 -0.291 0.000 0.946 202 K CB 0.805 32.976 32.500 -0.549 0.000 1.005 202 K HN 0.582 nan 8.250 nan 0.000 0.469 203 K N 3.524 123.911 120.400 -0.022 0.000 2.640 203 K HA 0.097 4.417 4.320 0.000 0.000 0.245 203 K C -0.956 175.620 176.600 -0.040 0.000 0.962 203 K CA -0.384 55.921 56.287 0.031 0.000 0.896 203 K CB 0.497 33.077 32.500 0.134 0.000 1.147 203 K HN 0.600 nan 8.250 nan 0.000 0.445 204 N N 3.132 121.795 118.700 -0.061 0.000 2.738 204 N HA -0.197 4.543 4.740 0.000 0.000 0.249 204 N C 0.501 175.965 175.510 -0.076 0.000 1.047 204 N CA 1.458 54.471 53.050 -0.062 0.000 0.707 204 N CB -1.215 37.245 38.487 -0.046 0.000 0.937 204 N HN 1.133 nan 8.380 nan 0.000 0.545 205 G N -2.141 106.588 108.800 -0.118 0.000 2.184 205 G HA2 -0.147 3.813 3.960 0.000 0.000 0.264 205 G HA3 -0.147 3.813 3.960 0.000 0.000 0.264 205 G C 0.146 174.938 174.900 -0.180 0.000 0.975 205 G CA 0.928 45.941 45.100 -0.145 0.000 0.642 205 G HN 1.282 nan 8.290 nan 0.000 0.536 206 A N -0.722 122.002 122.820 -0.160 0.000 2.350 206 A HA 0.669 4.989 4.320 0.000 0.000 0.324 206 A C -0.266 177.234 177.584 -0.139 0.000 1.118 206 A CA -0.706 51.264 52.037 -0.111 0.000 0.783 206 A CB 0.779 19.767 19.000 -0.020 0.000 1.236 206 A HN 0.611 nan 8.150 nan 0.000 0.457 207 W N 1.622 122.951 121.300 0.048 0.000 2.308 207 W HA 0.420 5.080 4.660 -0.000 0.000 0.324 207 W C 0.137 176.553 176.519 -0.171 0.000 1.387 207 W CA 0.765 58.116 57.345 0.010 0.000 1.250 207 W CB 1.033 30.600 29.460 0.178 0.000 1.257 207 W HN 0.575 nan 8.180 nan 0.000 0.554 208 T N 4.421 119.023 114.554 0.079 0.000 2.861 208 T HA 0.276 4.626 4.350 0.000 0.000 0.287 208 T C -0.946 173.669 174.700 -0.142 0.000 1.003 208 T CA -0.886 61.179 62.100 -0.058 0.000 0.977 208 T CB 1.316 70.198 68.868 0.024 0.000 0.996 208 T HN 0.170 nan 8.240 nan 0.000 0.448 209 L N 4.467 125.579 121.223 -0.185 0.000 2.456 209 L HA 0.246 4.586 4.340 0.000 0.000 0.277 209 L C 0.605 177.357 176.870 -0.197 0.000 1.124 209 L CA 0.610 55.340 54.840 -0.183 0.000 0.880 209 L CB 0.108 42.076 42.059 -0.151 0.000 1.192 209 L HN 0.614 nan 8.230 nan 0.000 0.463 210 V N 4.131 123.878 119.914 -0.278 0.000 3.635 210 V HA 0.469 4.589 4.120 0.000 0.000 0.266 210 V C 0.885 176.861 176.094 -0.197 0.000 1.316 210 V CA 0.523 62.622 62.300 -0.335 0.000 1.060 210 V CB 0.178 31.579 31.823 -0.703 0.000 0.820 210 V HN 0.834 nan 8.190 nan 0.000 0.447 211 G N -0.296 108.406 108.800 -0.163 0.000 2.690 211 G HA2 0.736 4.696 3.960 0.000 0.000 0.293 211 G HA3 0.736 4.696 3.960 0.000 0.000 0.293 211 G C -1.618 173.315 174.900 0.054 0.000 1.399 211 G CA -0.497 44.565 45.100 -0.064 0.000 0.890 211 G HN 0.024 nan 8.290 nan 0.000 0.485 212 I N 1.105 121.778 120.570 0.173 0.000 2.447 212 I HA 0.214 4.384 4.170 0.000 0.000 0.287 212 I C 0.033 176.266 176.117 0.194 0.000 1.023 212 I CA -1.027 60.370 61.300 0.162 0.000 1.083 212 I CB 2.319 40.381 38.000 0.103 0.000 1.245 212 I HN 0.153 nan 8.210 nan 0.000 0.434 213 V N 5.398 125.400 119.914 0.146 0.000 2.506 213 V HA -0.079 4.041 4.120 0.000 0.000 0.296 213 V C 0.951 177.009 176.094 -0.059 0.000 1.004 213 V CA 0.854 63.079 62.300 -0.123 0.000 1.150 213 V CB 0.590 32.379 31.823 -0.057 0.000 0.911 213 V HN 0.967 nan 8.190 nan 0.000 0.476 214 S N 5.277 120.856 115.700 -0.202 0.000 2.877 214 S HA 0.333 4.803 4.470 0.000 0.000 0.230 214 S C 0.023 174.620 174.600 -0.005 0.000 0.999 214 S CA 0.067 58.286 58.200 0.031 0.000 0.866 214 S CB 0.508 63.746 63.200 0.063 0.000 0.819 214 S HN 0.887 nan 8.310 nan 0.000 0.607 215 W N -0.501 120.590 121.300 -0.348 0.000 2.989 215 W HA 0.610 5.270 4.660 0.000 0.000 0.344 215 W C -0.391 175.882 176.519 -0.409 0.000 1.233 215 W CA -0.477 56.649 57.345 -0.364 0.000 1.187 215 W CB 0.231 29.462 29.460 -0.380 0.000 1.443 215 W HN 0.511 nan 8.180 nan 0.000 0.573 216 G N 0.207 108.969 108.800 -0.063 0.000 2.341 216 G HA2 0.374 4.334 3.960 0.000 0.000 0.299 216 G HA3 0.374 4.334 3.960 0.000 0.000 0.299 216 G C -1.097 173.838 174.900 0.058 0.000 1.274 216 G CA -0.228 44.745 45.100 -0.211 0.000 0.853 216 G HN 0.918 nan 8.290 nan 0.000 0.493 217 S N -0.405 115.420 115.700 0.209 0.000 2.573 217 S HA 0.210 4.680 4.470 0.000 0.000 0.297 217 S C 1.936 176.569 174.600 0.055 0.000 1.280 217 S CA 0.985 59.340 58.200 0.258 0.000 1.061 217 S CB 0.572 63.879 63.200 0.178 0.000 0.812 217 S HN 1.954 nan 8.310 nan 0.000 0.500 218 S N 2.640 118.367 115.700 0.046 0.000 2.515 218 S HA -0.061 4.409 4.470 0.000 0.000 0.231 218 S C 1.339 175.742 174.600 -0.329 0.000 0.987 218 S CA 0.984 59.144 58.200 -0.068 0.000 0.936 218 S CB -0.672 62.536 63.200 0.013 0.000 0.766 218 S HN 0.990 nan 8.310 nan 0.000 0.528 219 T N -3.146 111.214 114.554 -0.323 0.000 3.085 219 T HA 0.285 4.635 4.350 0.000 0.000 0.264 219 T C 0.607 175.044 174.700 -0.439 0.000 1.019 219 T CA 0.206 61.928 62.100 -0.629 0.000 0.910 219 T CB -1.137 67.639 68.868 -0.153 0.000 1.059 219 T HN 0.490 nan 8.240 nan 0.000 0.542 220 c N 2.095 120.539 118.600 -0.260 0.000 4.350 220 c HA -0.139 4.431 4.570 0.000 0.000 0.302 220 c C 0.966 175.024 174.090 -0.054 0.000 1.390 220 c CA 0.206 56.459 56.329 -0.127 0.000 2.016 220 c CB -3.350 39.086 42.510 -0.123 0.000 1.271 220 c HN 0.899 nan 8.230 nan 0.000 0.760 221 S N 0.889 116.571 115.700 -0.030 0.000 2.546 221 S HA 0.295 4.765 4.470 0.000 0.000 0.290 221 S C 1.480 176.074 174.600 -0.010 0.000 1.290 221 S CA 0.727 58.923 58.200 -0.006 0.000 1.069 221 S CB 0.792 63.993 63.200 0.002 0.000 0.846 221 S HN 0.998 nan 8.310 nan 0.000 0.495 222 T N 1.142 115.694 114.554 -0.003 0.000 3.148 222 T HA 0.030 4.380 4.350 0.000 0.000 0.253 222 T C 1.329 176.018 174.700 -0.019 0.000 1.134 222 T CA 0.624 62.719 62.100 -0.008 0.000 1.051 222 T CB -0.331 68.540 68.868 0.004 0.000 0.959 222 T HN 0.648 nan 8.240 nan 0.000 0.525 223 S N -0.197 115.488 115.700 -0.024 0.000 2.539 223 S HA 0.240 4.710 4.470 0.000 0.000 0.221 223 S C 0.446 174.980 174.600 -0.111 0.000 0.987 223 S CA -0.619 57.563 58.200 -0.030 0.000 0.929 223 S CB -0.003 63.202 63.200 0.008 0.000 0.832 223 S HN 0.380 nan 8.310 nan 0.000 0.492 224 T N 5.046 119.512 114.554 -0.146 0.000 2.855 224 T HA 0.554 4.904 4.350 0.000 0.000 0.281 224 T C -2.974 171.589 174.700 -0.227 0.000 1.007 224 T CA -1.608 60.318 62.100 -0.289 0.000 1.009 224 T CB 1.910 70.708 68.868 -0.117 0.000 0.983 224 T HN 0.120 nan 8.240 nan 0.000 0.455 225 P HA 0.333 nan 4.420 nan 0.000 0.278 225 P C -0.045 177.272 177.300 0.030 0.000 1.238 225 P CA -0.292 62.739 63.100 -0.116 0.000 0.794 225 P CB 0.823 32.428 31.700 -0.159 0.000 0.955 226 G N 1.251 110.037 108.800 -0.022 0.000 2.476 226 G HA2 0.487 4.447 3.960 0.000 0.000 0.286 226 G HA3 0.487 4.447 3.960 0.000 0.000 0.286 226 G C -0.771 173.928 174.900 -0.335 0.000 1.177 226 G CA -0.506 44.471 45.100 -0.206 0.000 0.870 226 G HN 0.354 nan 8.290 nan 0.000 0.528 227 V N 0.970 120.376 119.914 -0.846 0.000 2.513 227 V HA 0.534 4.654 4.120 0.000 0.000 0.299 227 V C -1.024 174.610 176.094 -0.766 0.000 1.035 227 V CA -0.641 61.138 62.300 -0.869 0.000 0.889 227 V CB 0.961 31.688 31.823 -1.826 0.000 0.988 227 V HN 0.623 nan 8.190 nan 0.000 0.440 228 Y N 1.239 121.352 120.300 -0.311 0.000 2.576 228 Y HA 0.753 5.303 4.550 0.000 0.000 0.346 228 Y C 0.430 176.284 175.900 -0.077 0.000 1.018 228 Y CA -1.138 56.868 58.100 -0.156 0.000 1.050 228 Y CB 1.718 40.104 38.460 -0.123 0.000 1.280 228 Y HN 0.723 nan 8.280 nan 0.000 0.474 229 A N 2.014 124.916 122.820 0.138 0.000 2.450 229 A HA 0.372 4.692 4.320 0.000 0.000 0.255 229 A C 0.206 177.844 177.584 0.091 0.000 1.096 229 A CA -0.552 51.551 52.037 0.111 0.000 0.778 229 A CB 0.032 19.098 19.000 0.109 0.000 1.031 229 A HN 0.773 nan 8.150 nan 0.000 0.494 230 R N 3.590 124.133 120.500 0.072 0.000 2.248 230 R HA 0.283 4.623 4.340 0.000 0.000 0.337 230 R C 0.434 176.766 176.300 0.053 0.000 1.106 230 R CA -0.347 55.783 56.100 0.051 0.000 0.959 230 R CB 0.144 30.477 30.300 0.055 0.000 1.075 230 R HN 0.574 nan 8.270 nan 0.000 0.480 231 V N 3.186 123.121 119.914 0.035 0.000 2.324 231 V HA -0.320 3.800 4.120 0.000 0.000 0.250 231 V C 2.434 178.567 176.094 0.065 0.000 1.060 231 V CA 2.491 64.818 62.300 0.046 0.000 1.042 231 V CB -0.815 31.015 31.823 0.011 0.000 0.650 231 V HN 0.925 nan 8.190 nan 0.000 0.450 232 T N -0.624 113.975 114.554 0.073 0.000 2.803 232 T HA -0.189 4.161 4.350 0.000 0.000 0.269 232 T C 1.764 176.511 174.700 0.079 0.000 1.052 232 T CA 1.559 63.714 62.100 0.092 0.000 1.136 232 T CB -0.512 68.430 68.868 0.123 0.000 0.864 232 T HN 0.535 nan 8.240 nan 0.000 0.467 233 A N 0.555 123.419 122.820 0.074 0.000 2.206 233 A HA 0.465 4.785 4.320 0.000 0.000 0.211 233 A C 2.051 179.682 177.584 0.079 0.000 1.158 233 A CA 0.488 52.566 52.037 0.068 0.000 0.761 233 A CB -0.449 18.588 19.000 0.060 0.000 0.801 233 A HN 0.596 nan 8.150 nan 0.000 0.473 234 L N -1.112 120.168 121.223 0.096 0.000 2.920 234 L HA 0.071 4.411 4.340 0.000 0.000 0.257 234 L C 1.750 178.737 176.870 0.194 0.000 1.150 234 L CA 0.055 54.981 54.840 0.143 0.000 0.959 234 L CB 0.390 42.526 42.059 0.129 0.000 1.321 234 L HN 0.154 nan 8.230 nan 0.000 0.555 235 V N -1.387 118.601 119.914 0.123 0.000 2.469 235 V HA -0.225 3.895 4.120 0.000 0.000 0.251 235 V C 2.157 178.289 176.094 0.063 0.000 1.064 235 V CA 1.720 64.069 62.300 0.082 0.000 1.066 235 V CB -0.836 31.014 31.823 0.045 0.000 0.667 235 V HN 0.484 nan 8.190 nan 0.000 0.461 236 N N -0.466 118.285 118.700 0.085 0.000 2.166 236 N HA -0.204 4.536 4.740 0.000 0.000 0.186 236 N C 1.470 177.026 175.510 0.077 0.000 1.019 236 N CA 1.964 55.050 53.050 0.061 0.000 0.856 236 N CB -0.435 38.094 38.487 0.071 0.000 0.993 236 N HN 0.803 nan 8.380 nan 0.000 0.426 237 W N 2.021 123.305 121.300 -0.026 0.000 2.381 237 W HA -0.086 4.574 4.660 0.000 0.000 0.301 237 W C 1.948 178.422 176.519 -0.074 0.000 1.205 237 W CA 0.800 58.127 57.345 -0.029 0.000 1.285 237 W CB -0.480 28.981 29.460 0.002 0.000 1.133 237 W HN -0.247 nan 8.180 nan 0.000 0.521 238 V N 1.388 121.229 119.914 -0.123 0.000 2.287 238 V HA -0.370 3.750 4.120 0.000 0.000 0.248 238 V C 2.626 178.434 176.094 -0.477 0.000 1.053 238 V CA 2.313 64.369 62.300 -0.406 0.000 1.027 238 V CB -1.084 30.663 31.823 -0.128 0.000 0.646 238 V HN 0.224 nan 8.190 nan 0.000 0.447 239 Q N -0.370 119.257 119.800 -0.288 0.000 2.124 239 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 239 Q C 2.262 178.078 176.000 -0.307 0.000 0.977 239 Q CA 1.695 57.336 55.803 -0.270 0.000 0.850 239 Q CB -0.378 28.267 28.738 -0.154 0.000 0.901 239 Q HN 0.721 nan 8.270 nan 0.000 0.429 240 Q N -0.372 119.254 119.800 -0.292 0.000 2.084 240 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 240 Q C 2.088 177.863 176.000 -0.375 0.000 0.978 240 Q CA 1.724 57.370 55.803 -0.261 0.000 0.844 240 Q CB -0.063 28.567 28.738 -0.181 0.000 0.898 240 Q HN 0.355 nan 8.270 nan 0.000 0.426 241 T N 1.359 115.546 114.554 -0.611 0.000 2.746 241 T HA -0.093 4.257 4.350 0.000 0.000 0.267 241 T C 1.827 176.074 174.700 -0.755 0.000 1.039 241 T CA 0.858 62.513 62.100 -0.742 0.000 1.142 241 T CB -0.144 68.036 68.868 -1.146 0.000 0.866 241 T HN 0.171 nan 8.240 nan 0.000 0.444 242 L N 0.605 121.341 121.223 -0.811 0.000 2.093 242 L HA -0.003 4.337 4.340 0.000 0.000 0.208 242 L C 3.002 179.617 176.870 -0.425 0.000 1.085 242 L CA 0.982 55.327 54.840 -0.825 0.000 0.755 242 L CB -0.595 40.997 42.059 -0.779 0.000 0.904 242 L HN 0.246 nan 8.230 nan 0.000 0.435 243 A N -0.066 122.563 122.820 -0.319 0.000 1.930 243 A HA -0.042 4.278 4.320 0.000 0.000 0.217 243 A C 2.351 179.859 177.584 -0.128 0.000 1.175 243 A CA 1.498 53.424 52.037 -0.185 0.000 0.627 243 A CB -0.445 18.464 19.000 -0.152 0.000 0.815 243 A HN 0.373 nan 8.150 nan 0.000 0.443 244 A N -1.097 121.636 122.820 -0.145 0.000 2.218 244 A HA 0.217 4.537 4.320 0.000 0.000 0.209 244 A C 0.792 178.369 177.584 -0.012 0.000 1.168 244 A CA 0.107 52.104 52.037 -0.067 0.000 0.804 244 A CB -0.086 18.880 19.000 -0.057 0.000 0.834 244 A HN 0.516 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.688 118.700 -0.020 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.127 53.050 0.128 0.000 0.885 245 N CB 0.000 38.621 38.487 0.223 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667