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 1bxz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLSIG KVGWIEKEKP APGPFDAIVR PLAVAPCTSD IHTVFEGAIG DATA SEQUENCE ERHNMILGHE AVGEVVEVGS EVKDFKPGDR VVVPAITPDW RTSEVQRGYH DATA SEQUENCE QHSGGMLAGW KFSNVKDGVF GEFFHVNDAD MNLAHLPKEI PLEAAVMIPD DATA SEQUENCE MMTTGFHGAE LADIELGATV AVLGIGPVGL MAVAGAKLRG AGRIIAVGSR DATA SEQUENCE PVCVDAAKYY GATDIVNYKD GPIESQIMNL TEGKGVDAAI IAGGNADIMA DATA SEQUENCE TAVKIVKPGG TIANVNYFGE GEVLPVPRLE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RMERLIDLVF YKRVDPSKLV THVFRGFDNI EKAFMLMKDK PKDLIKPVVI DATA SEQUENCE LA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.373 176.300 0.121 0.000 1.140 1 M CA 0.000 55.383 55.300 0.139 0.000 0.988 1 M CB 0.000 32.729 32.600 0.216 0.000 1.302 2 K N 2.263 122.712 120.400 0.081 0.000 2.143 2 K HA 0.812 5.121 4.320 -0.017 0.000 0.272 2 K C -0.570 176.218 176.600 0.315 0.000 1.001 2 K CA -0.082 56.280 56.287 0.126 0.000 0.915 2 K CB 1.543 33.993 32.500 -0.083 0.000 1.047 2 K HN 0.807 nan 8.250 nan 0.000 0.458 3 G N 3.169 112.265 108.800 0.493 0.000 2.761 3 G HA2 0.258 4.208 3.960 -0.017 0.000 0.296 3 G HA3 0.258 4.208 3.960 -0.017 0.000 0.296 3 G C -2.005 173.086 174.900 0.319 0.000 1.416 3 G CA -0.754 44.634 45.100 0.481 0.000 1.105 3 G HN 0.501 nan 8.290 nan 0.000 0.565 4 F N 2.728 122.518 119.950 -0.265 0.000 2.471 4 F HA 0.667 5.183 4.527 -0.018 0.000 0.365 4 F C 0.453 176.055 175.800 -0.331 0.000 1.095 4 F CA 0.016 57.568 58.000 -0.747 0.000 1.174 4 F CB 0.778 39.006 39.000 -1.286 0.000 1.105 4 F HN 0.714 nan 8.300 nan 0.000 0.535 5 A N 6.809 129.207 122.820 -0.704 0.000 2.524 5 A HA 0.657 4.967 4.320 -0.017 0.000 0.286 5 A C -1.117 176.110 177.584 -0.595 0.000 1.203 5 A CA -1.048 50.686 52.037 -0.504 0.000 0.736 5 A CB 1.425 20.286 19.000 -0.230 0.000 1.322 5 A HN 0.769 nan 8.150 nan 0.000 0.424 6 M N 1.539 120.911 119.600 -0.381 0.000 2.146 6 M HA 0.359 4.829 4.480 -0.017 0.000 0.357 6 M C -0.665 175.474 176.300 -0.268 0.000 1.261 6 M CA -0.264 54.837 55.300 -0.330 0.000 1.106 6 M CB 0.319 32.777 32.600 -0.237 0.000 1.612 6 M HN 0.687 nan 8.290 nan 0.000 0.470 7 L N 3.129 124.190 121.223 -0.270 0.000 2.249 7 L HA 0.188 4.518 4.340 -0.017 0.000 0.207 7 L C 0.517 177.237 176.870 -0.250 0.000 1.090 7 L CA 0.241 54.960 54.840 -0.202 0.000 0.802 7 L CB -0.122 41.835 42.059 -0.169 0.000 0.947 7 L HN 0.918 nan 8.230 nan 0.000 0.453 8 S N -1.785 113.722 115.700 -0.322 0.000 2.710 8 S HA 0.257 4.717 4.470 -0.017 0.000 0.274 8 S C -0.663 173.743 174.600 -0.323 0.000 1.029 8 S CA -1.048 56.890 58.200 -0.437 0.000 0.864 8 S CB 0.429 63.421 63.200 -0.347 0.000 1.103 8 S HN 0.019 nan 8.310 nan 0.000 0.460 9 I N 2.053 122.455 120.570 -0.279 0.000 2.906 9 I HA 0.305 4.464 4.170 -0.017 0.000 0.302 9 I C 1.700 177.665 176.117 -0.254 0.000 1.220 9 I CA 1.681 62.849 61.300 -0.220 0.000 1.441 9 I CB -0.358 37.566 38.000 -0.126 0.000 1.336 9 I HN 1.465 nan 8.210 nan 0.000 0.565 10 G N 4.756 113.310 108.800 -0.411 0.000 2.168 10 G HA2 -0.287 3.662 3.960 -0.017 0.000 0.263 10 G HA3 -0.287 3.662 3.960 -0.017 0.000 0.263 10 G C 0.034 174.651 174.900 -0.471 0.000 0.977 10 G CA 0.031 44.831 45.100 -0.501 0.000 0.659 10 G HN 0.668 nan 8.290 nan 0.000 0.533 11 K N -0.354 119.780 120.400 -0.444 0.000 2.565 11 K HA 0.627 4.936 4.320 -0.017 0.000 0.249 11 K C -0.201 176.232 176.600 -0.278 0.000 0.958 11 K CA -0.507 55.623 56.287 -0.261 0.000 0.806 11 K CB 3.093 35.496 32.500 -0.162 0.000 1.194 11 K HN 0.702 nan 8.250 nan 0.000 0.434 12 V N -1.541 118.248 119.914 -0.208 0.000 3.141 12 V HA 1.028 5.138 4.120 -0.017 0.000 0.312 12 V C -0.129 175.777 176.094 -0.313 0.000 1.157 12 V CA -0.639 61.440 62.300 -0.368 0.000 1.041 12 V CB 1.825 33.356 31.823 -0.487 0.000 1.071 12 V HN 0.917 nan 8.190 nan 0.000 0.441 13 G N -0.858 107.577 108.800 -0.609 0.000 2.340 13 G HA2 0.344 4.294 3.960 -0.017 0.000 0.300 13 G HA3 0.344 4.294 3.960 -0.017 0.000 0.300 13 G C -1.798 172.949 174.900 -0.255 0.000 1.488 13 G CA -0.830 44.122 45.100 -0.246 0.000 0.878 13 G HN 1.021 nan 8.290 nan 0.000 0.618 14 W N 0.514 121.882 121.300 0.113 0.000 2.181 14 W HA 0.549 5.199 4.660 -0.017 0.000 0.335 14 W C 1.220 177.756 176.519 0.028 0.000 1.310 14 W CA 0.420 57.838 57.345 0.122 0.000 1.226 14 W CB 0.533 30.092 29.460 0.166 0.000 1.155 14 W HN 0.609 nan 8.180 nan 0.000 0.565 15 I N -1.764 118.957 120.570 0.253 0.000 3.516 15 I HA 0.657 4.817 4.170 -0.017 0.000 0.307 15 I C -0.991 175.220 176.117 0.157 0.000 1.157 15 I CA -1.481 59.905 61.300 0.144 0.000 0.983 15 I CB 2.417 40.451 38.000 0.057 0.000 1.351 15 I HN 0.267 nan 8.210 nan 0.000 0.484 16 E N 1.342 121.604 120.200 0.103 0.000 2.263 16 E HA 0.519 4.859 4.350 -0.017 0.000 0.268 16 E C -1.535 175.111 176.600 0.077 0.000 0.884 16 E CA -0.913 55.544 56.400 0.095 0.000 0.766 16 E CB 2.871 32.613 29.700 0.070 0.000 1.196 16 E HN 0.429 nan 8.360 nan 0.000 0.416 17 K N 1.153 121.606 120.400 0.089 0.000 2.378 17 K HA 0.333 4.643 4.320 -0.017 0.000 0.244 17 K C -0.700 175.946 176.600 0.076 0.000 1.039 17 K CA -0.901 55.431 56.287 0.076 0.000 0.863 17 K CB 2.171 34.722 32.500 0.085 0.000 1.326 17 K HN 0.404 nan 8.250 nan 0.000 0.460 18 E N 1.988 122.224 120.200 0.061 0.000 2.259 18 E HA 0.029 4.369 4.350 -0.017 0.000 0.281 18 E C -0.773 175.865 176.600 0.064 0.000 1.027 18 E CA -0.345 56.085 56.400 0.050 0.000 0.838 18 E CB 0.969 30.687 29.700 0.031 0.000 1.066 18 E HN 0.281 nan 8.360 nan 0.000 0.401 19 K N 5.235 125.665 120.400 0.050 0.000 2.511 19 K HA 0.044 4.354 4.320 -0.017 0.000 0.280 19 K C -2.236 174.378 176.600 0.022 0.000 1.008 19 K CA -0.980 55.325 56.287 0.030 0.000 1.050 19 K CB 0.286 32.719 32.500 -0.112 0.000 0.889 19 K HN 0.286 nan 8.250 nan 0.000 0.484 20 P HA 0.029 nan 4.420 nan 0.000 0.269 20 P C -1.554 175.795 177.300 0.081 0.000 1.215 20 P CA -0.206 62.962 63.100 0.113 0.000 0.780 20 P CB 1.067 32.903 31.700 0.227 0.000 0.898 21 A N 3.045 125.936 122.820 0.117 0.000 2.318 21 A HA 0.607 4.916 4.320 -0.017 0.000 0.317 21 A C -2.414 175.271 177.584 0.168 0.000 1.159 21 A CA -1.661 50.428 52.037 0.087 0.000 0.799 21 A CB 0.501 19.531 19.000 0.051 0.000 1.194 21 A HN 0.400 nan 8.150 nan 0.000 0.479 22 P HA 0.269 nan 4.420 nan 0.000 0.276 22 P C 0.415 177.780 177.300 0.108 0.000 1.230 22 P CA 0.271 63.416 63.100 0.075 0.000 0.776 22 P CB 1.312 33.001 31.700 -0.019 0.000 0.888 23 G N 3.394 112.299 108.800 0.175 0.000 2.580 23 G HA2 0.254 4.204 3.960 -0.017 0.000 0.278 23 G HA3 0.254 4.204 3.960 -0.017 0.000 0.278 23 G C -1.308 173.647 174.900 0.092 0.000 1.212 23 G CA -1.292 43.902 45.100 0.156 0.000 0.939 23 G HN 0.322 nan 8.290 nan 0.000 0.513 24 P HA -0.120 nan 4.420 nan 0.000 0.218 24 P C 0.615 177.730 177.300 -0.308 0.000 1.146 24 P CA 1.371 64.373 63.100 -0.163 0.000 0.813 24 P CB 0.054 31.602 31.700 -0.254 0.000 0.778 25 F N -0.924 119.056 119.950 0.049 0.000 2.678 25 F HA 0.235 4.751 4.527 -0.018 0.000 0.305 25 F C 1.021 176.846 175.800 0.040 0.000 1.090 25 F CA -0.391 57.640 58.000 0.051 0.000 1.272 25 F CB -0.036 39.002 39.000 0.063 0.000 1.060 25 F HN -0.209 nan 8.300 nan 0.000 0.576 26 D N 0.390 120.882 120.400 0.153 0.000 2.437 26 D HA 0.668 5.297 4.640 -0.017 0.000 0.259 26 D C -0.254 176.004 176.300 -0.071 0.000 1.118 26 D CA -0.282 53.718 54.000 0.001 0.000 1.017 26 D CB 1.838 42.563 40.800 -0.125 0.000 1.120 26 D HN 0.015 nan 8.370 nan 0.000 0.541 27 A N 0.384 123.100 122.820 -0.173 0.000 2.475 27 A HA 0.585 4.894 4.320 -0.017 0.000 0.301 27 A C -1.258 176.227 177.584 -0.164 0.000 1.059 27 A CA -0.650 51.317 52.037 -0.117 0.000 0.710 27 A CB 1.295 20.254 19.000 -0.067 0.000 1.288 27 A HN 0.366 nan 8.150 nan 0.000 0.408 28 I N 2.384 122.893 120.570 -0.102 0.000 2.362 28 I HA 0.440 4.599 4.170 -0.017 0.000 0.289 28 I C -0.356 175.698 176.117 -0.105 0.000 0.994 28 I CA -0.476 60.777 61.300 -0.079 0.000 1.158 28 I CB 0.986 38.949 38.000 -0.062 0.000 1.315 28 I HN 0.317 nan 8.210 nan 0.000 0.451 29 V N 6.653 126.390 119.914 -0.295 0.000 2.667 29 V HA 0.531 4.640 4.120 -0.017 0.000 0.308 29 V C 0.306 176.091 176.094 -0.516 0.000 1.048 29 V CA -0.956 61.079 62.300 -0.442 0.000 0.928 29 V CB 2.728 34.190 31.823 -0.603 0.000 1.004 29 V HN 0.623 nan 8.190 nan 0.000 0.444 30 R N 5.026 125.386 120.500 -0.233 0.000 2.265 30 R HA 0.387 4.716 4.340 -0.017 0.000 0.328 30 R C -2.731 173.489 176.300 -0.132 0.000 0.969 30 R CA -2.158 53.830 56.100 -0.188 0.000 0.832 30 R CB 1.993 32.251 30.300 -0.070 0.000 1.139 30 R HN 0.459 nan 8.270 nan 0.000 0.457 31 P HA -0.039 nan 4.420 nan 0.000 0.265 31 P C 0.077 177.373 177.300 -0.006 0.000 1.187 31 P CA 0.197 63.348 63.100 0.085 0.000 0.766 31 P CB 0.919 32.702 31.700 0.139 0.000 0.820 32 L N 0.780 122.010 121.223 0.013 0.000 2.766 32 L HA 0.424 4.753 4.340 -0.017 0.000 0.241 32 L C 0.886 177.741 176.870 -0.026 0.000 1.080 32 L CA 0.250 55.084 54.840 -0.010 0.000 0.909 32 L CB 0.407 42.477 42.059 0.018 0.000 1.277 32 L HN 0.420 nan 8.230 nan 0.000 0.510 33 A N 0.598 123.415 122.820 -0.006 0.000 2.555 33 A HA 0.635 4.945 4.320 -0.017 0.000 0.297 33 A C -1.005 176.589 177.584 0.015 0.000 1.060 33 A CA -0.415 51.614 52.037 -0.014 0.000 0.710 33 A CB 1.558 20.556 19.000 -0.004 0.000 1.282 33 A HN -0.078 nan 8.150 nan 0.000 0.399 34 V N -1.959 117.964 119.914 0.015 0.000 3.156 34 V HA 1.071 5.180 4.120 -0.017 0.000 0.310 34 V C -0.164 175.987 176.094 0.095 0.000 1.234 34 V CA -0.513 61.846 62.300 0.099 0.000 1.065 34 V CB 1.300 33.286 31.823 0.272 0.000 1.088 34 V HN 2.614 nan 8.190 nan 0.000 0.451 35 A N 1.093 124.022 122.820 0.181 0.000 2.547 35 A HA 0.977 5.287 4.320 -0.017 0.000 0.297 35 A C -3.368 174.362 177.584 0.242 0.000 1.056 35 A CA -1.479 50.634 52.037 0.127 0.000 0.688 35 A CB 1.977 20.989 19.000 0.019 0.000 1.282 35 A HN 0.737 nan 8.150 nan 0.000 0.400 36 P HA 0.534 nan 4.420 nan 0.000 0.288 36 P C -0.728 176.608 177.300 0.060 0.000 1.267 36 P CA -0.420 62.864 63.100 0.306 0.000 0.815 36 P CB 1.205 33.093 31.700 0.315 0.000 0.989 37 C N 1.953 121.245 119.300 -0.013 0.000 2.493 37 C HA 0.319 4.769 4.460 -0.017 0.000 0.326 37 C C 2.057 177.011 174.990 -0.060 0.000 1.200 37 C CA -0.046 58.926 59.018 -0.076 0.000 1.739 37 C CB 0.462 28.117 27.740 -0.141 0.000 2.300 37 C HN 0.675 nan 8.230 nan 0.000 0.500 38 T N 2.068 116.547 114.554 -0.125 0.000 2.946 38 T HA -0.147 4.192 4.350 -0.017 0.000 0.271 38 T C 1.827 176.301 174.700 -0.377 0.000 1.104 38 T CA 1.976 63.932 62.100 -0.240 0.000 1.114 38 T CB -0.152 68.565 68.868 -0.252 0.000 0.867 38 T HN 0.951 nan 8.240 nan 0.000 0.513 39 S N 1.781 117.356 115.700 -0.208 0.000 2.383 39 S HA -0.141 4.319 4.470 -0.017 0.000 0.227 39 S C 1.667 176.311 174.600 0.074 0.000 1.026 39 S CA 0.853 58.974 58.200 -0.130 0.000 0.981 39 S CB -0.326 62.806 63.200 -0.112 0.000 0.818 39 S HN 0.412 nan 8.310 nan 0.000 0.472 40 D N 2.017 122.508 120.400 0.151 0.000 2.104 40 D HA -0.076 4.554 4.640 -0.017 0.000 0.194 40 D C 2.088 178.619 176.300 0.383 0.000 0.994 40 D CA 1.260 55.443 54.000 0.305 0.000 0.830 40 D CB -0.273 40.789 40.800 0.438 0.000 0.959 40 D HN 0.311 nan 8.370 nan 0.000 0.452 41 I N 1.335 122.071 120.570 0.276 0.000 2.118 41 I HA -0.280 3.879 4.170 -0.017 0.000 0.241 41 I C 2.315 178.698 176.117 0.444 0.000 1.070 41 I CA 1.561 63.032 61.300 0.284 0.000 1.327 41 I CB -1.608 36.391 38.000 -0.003 0.000 1.034 41 I HN 0.229 nan 8.210 nan 0.000 0.405 42 H N -0.213 118.991 119.070 0.223 0.000 2.387 42 H HA -0.116 4.430 4.556 -0.017 0.000 0.299 42 H C 2.186 177.654 175.328 0.234 0.000 1.090 42 H CA 1.486 57.666 56.048 0.220 0.000 1.332 42 H CB -0.026 29.868 29.762 0.220 0.000 1.386 42 H HN 0.325 nan 8.280 nan 0.000 0.516 43 T N 0.125 114.896 114.554 0.362 0.000 2.867 43 T HA -0.090 4.250 4.350 -0.017 0.000 0.268 43 T C 2.211 177.011 174.700 0.167 0.000 1.057 43 T CA 0.983 63.237 62.100 0.256 0.000 1.136 43 T CB -0.098 68.912 68.868 0.237 0.000 0.874 43 T HN 0.099 nan 8.240 nan 0.000 0.466 44 V N -0.007 120.033 119.914 0.210 0.000 2.374 44 V HA 0.115 4.224 4.120 -0.017 0.000 0.241 44 V C 1.491 177.494 176.094 -0.151 0.000 1.034 44 V CA 1.137 63.439 62.300 0.004 0.000 1.037 44 V CB -0.419 31.426 31.823 0.037 0.000 0.682 44 V HN 0.384 nan 8.190 nan 0.000 0.463 45 F N 0.300 120.329 119.950 0.131 0.000 2.692 45 F HA 0.297 4.814 4.527 -0.017 0.000 0.303 45 F C 1.421 177.264 175.800 0.072 0.000 1.114 45 F CA 0.209 58.263 58.000 0.091 0.000 1.361 45 F CB -0.075 38.977 39.000 0.087 0.000 1.063 45 F HN 0.219 nan 8.300 nan 0.000 0.550 46 E N -1.091 119.235 120.200 0.210 0.000 2.744 46 E HA 0.165 4.505 4.350 -0.017 0.000 0.210 46 E C 1.185 177.849 176.600 0.107 0.000 0.950 46 E CA 0.044 56.526 56.400 0.136 0.000 1.282 46 E CB 0.774 30.542 29.700 0.113 0.000 1.123 46 E HN 0.166 nan 8.360 nan 0.000 0.544 47 G N 2.052 110.909 108.800 0.095 0.000 2.441 47 G HA2 -0.364 3.585 3.960 -0.017 0.000 0.298 47 G HA3 -0.364 3.585 3.960 -0.017 0.000 0.298 47 G C 1.021 175.991 174.900 0.117 0.000 0.949 47 G CA 0.570 45.716 45.100 0.076 0.000 1.072 47 G HN 0.418 nan 8.290 nan 0.000 0.512 48 A N -0.751 122.182 122.820 0.189 0.000 2.024 48 A HA 0.102 4.412 4.320 -0.017 0.000 0.220 48 A C 2.171 179.910 177.584 0.259 0.000 1.164 48 A CA 1.604 53.794 52.037 0.255 0.000 0.643 48 A CB -0.088 19.172 19.000 0.433 0.000 0.806 48 A HN 0.844 nan 8.150 nan 0.000 0.451 49 I N -1.578 119.116 120.570 0.206 0.000 3.956 49 I HA 0.332 4.492 4.170 -0.017 0.000 0.333 49 I C 1.126 177.289 176.117 0.076 0.000 1.302 49 I CA 0.466 61.855 61.300 0.149 0.000 1.122 49 I CB -0.366 37.684 38.000 0.083 0.000 1.013 49 I HN 0.455 nan 8.210 nan 0.000 0.405 50 G N 2.022 110.865 108.800 0.070 0.000 2.631 50 G HA2 -0.194 3.756 3.960 -0.017 0.000 0.504 50 G HA3 -0.194 3.756 3.960 -0.017 0.000 0.504 50 G C -0.625 174.284 174.900 0.016 0.000 1.306 50 G CA -0.799 44.324 45.100 0.039 0.000 0.897 50 G HN 0.232 nan 8.290 nan 0.000 0.520 51 E N 0.262 120.470 120.200 0.015 0.000 2.331 51 E HA 0.680 5.020 4.350 -0.017 0.000 0.272 51 E C 0.267 176.871 176.600 0.005 0.000 1.036 51 E CA -0.249 56.149 56.400 -0.003 0.000 0.864 51 E CB 0.533 30.271 29.700 0.062 0.000 1.035 51 E HN 0.560 nan 8.360 nan 0.000 0.408 52 R N 3.189 123.633 120.500 -0.092 0.000 2.584 52 R HA 0.339 4.669 4.340 -0.017 0.000 0.276 52 R C -1.302 174.879 176.300 -0.198 0.000 1.046 52 R CA -0.854 55.220 56.100 -0.044 0.000 0.906 52 R CB 1.308 31.561 30.300 -0.078 0.000 1.215 52 R HN 0.657 nan 8.270 nan 0.000 0.449 53 H N 1.250 120.280 119.070 -0.067 0.000 2.589 53 H HA 0.323 4.869 4.556 -0.017 0.000 0.335 53 H C -0.468 174.819 175.328 -0.069 0.000 1.019 53 H CA -0.667 55.340 56.048 -0.067 0.000 1.213 53 H CB 1.030 30.761 29.762 -0.052 0.000 1.472 53 H HN 0.508 nan 8.280 nan 0.000 0.508 54 N N 1.469 120.161 118.700 -0.013 0.000 2.708 54 N HA -0.200 4.529 4.740 -0.017 0.000 0.255 54 N C -0.956 174.530 175.510 -0.040 0.000 1.046 54 N CA 0.517 53.547 53.050 -0.033 0.000 0.715 54 N CB -0.507 37.985 38.487 0.007 0.000 0.895 54 N HN 0.649 nan 8.380 nan 0.000 0.545 55 M N 1.257 120.809 119.600 -0.080 0.000 2.125 55 M HA 0.399 4.869 4.480 -0.017 0.000 0.321 55 M C -0.484 175.755 176.300 -0.102 0.000 0.983 55 M CA -0.753 54.502 55.300 -0.075 0.000 0.934 55 M CB 0.778 33.325 32.600 -0.088 0.000 1.542 55 M HN 0.113 nan 8.290 nan 0.000 0.424 56 I N 5.279 125.813 120.570 -0.060 0.000 2.752 56 I HA 0.013 4.173 4.170 -0.017 0.000 0.287 56 I C -0.064 175.992 176.117 -0.102 0.000 1.188 56 I CA 0.010 61.276 61.300 -0.056 0.000 1.427 56 I CB 0.433 38.457 38.000 0.039 0.000 1.365 56 I HN 0.700 nan 8.210 nan 0.000 0.585 57 L N 4.491 125.643 121.223 -0.119 0.000 2.416 57 L HA 0.770 5.100 4.340 -0.017 0.000 0.263 57 L C 0.495 176.992 176.870 -0.623 0.000 1.065 57 L CA -0.586 54.131 54.840 -0.205 0.000 0.798 57 L CB 1.082 43.064 42.059 -0.129 0.000 1.267 57 L HN 0.853 nan 8.230 nan 0.000 0.467 58 G N 0.122 108.431 108.800 -0.818 0.000 2.907 58 G HA2 -0.052 3.897 3.960 -0.017 0.000 0.686 58 G HA3 -0.052 3.897 3.960 -0.017 0.000 0.686 58 G C -0.668 173.797 174.900 -0.724 0.000 1.115 58 G CA -0.015 44.231 45.100 -1.424 0.000 0.760 58 G HN 1.189 nan 8.290 nan 0.000 0.620 59 H N -1.587 117.196 119.070 -0.478 0.000 3.297 59 H HA 0.476 5.022 4.556 -0.018 0.000 0.254 59 H C 0.099 175.307 175.328 -0.199 0.000 1.192 59 H CA 0.247 56.149 56.048 -0.242 0.000 1.058 59 H CB 0.243 30.091 29.762 0.144 0.000 1.777 59 H HN 0.558 nan 8.280 nan 0.000 0.696 60 E N 1.304 121.344 120.200 -0.267 0.000 2.255 60 E HA 0.705 5.045 4.350 -0.017 0.000 0.245 60 E C -1.060 175.468 176.600 -0.119 0.000 0.909 60 E CA -0.688 55.649 56.400 -0.105 0.000 0.747 60 E CB 1.742 31.382 29.700 -0.100 0.000 1.215 60 E HN 0.488 nan 8.360 nan 0.000 0.424 61 A N 1.978 124.737 122.820 -0.102 0.000 2.556 61 A HA 0.736 5.045 4.320 -0.017 0.000 0.294 61 A C -1.153 176.470 177.584 0.065 0.000 1.091 61 A CA -0.634 51.385 52.037 -0.030 0.000 0.704 61 A CB 1.768 20.712 19.000 -0.094 0.000 1.300 61 A HN 0.276 nan 8.150 nan 0.000 0.406 62 V N 0.918 120.889 119.914 0.096 0.000 2.483 62 V HA 0.769 4.879 4.120 -0.017 0.000 0.297 62 V C 0.583 176.750 176.094 0.122 0.000 1.027 62 V CA 0.400 62.759 62.300 0.098 0.000 0.855 62 V CB 1.347 33.207 31.823 0.061 0.000 0.995 62 V HN 1.482 nan 8.190 nan 0.000 0.424 63 G N 3.167 112.044 108.800 0.128 0.000 3.086 63 G HA2 0.698 4.647 3.960 -0.017 0.000 0.282 63 G HA3 0.698 4.647 3.960 -0.017 0.000 0.282 63 G C -1.498 173.425 174.900 0.039 0.000 1.343 63 G CA -0.445 44.702 45.100 0.078 0.000 0.895 63 G HN 0.604 nan 8.290 nan 0.000 0.557 64 E N -0.170 120.033 120.200 0.005 0.000 2.199 64 E HA 0.479 4.818 4.350 -0.017 0.000 0.265 64 E C -0.730 175.874 176.600 0.007 0.000 0.882 64 E CA -0.616 55.800 56.400 0.027 0.000 0.759 64 E CB 2.037 31.761 29.700 0.039 0.000 1.148 64 E HN 0.203 nan 8.360 nan 0.000 0.412 65 V N 5.432 125.363 119.914 0.029 0.000 2.540 65 V HA -0.030 4.079 4.120 -0.017 0.000 0.297 65 V C 1.276 177.397 176.094 0.044 0.000 1.024 65 V CA 0.405 62.717 62.300 0.021 0.000 1.105 65 V CB 0.760 32.625 31.823 0.070 0.000 0.938 65 V HN 0.716 nan 8.190 nan 0.000 0.482 66 V N 1.375 121.312 119.914 0.040 0.000 3.523 66 V HA 0.432 4.542 4.120 -0.017 0.000 0.255 66 V C 0.482 176.586 176.094 0.016 0.000 1.226 66 V CA 0.546 62.883 62.300 0.061 0.000 1.092 66 V CB 0.182 32.094 31.823 0.147 0.000 0.817 66 V HN 0.849 nan 8.190 nan 0.000 0.458 67 E N 0.643 120.839 120.200 -0.006 0.000 2.321 67 E HA 0.565 4.905 4.350 -0.017 0.000 0.281 67 E C -1.418 175.173 176.600 -0.016 0.000 0.910 67 E CA -0.511 55.876 56.400 -0.021 0.000 0.770 67 E CB 2.814 32.479 29.700 -0.058 0.000 1.225 67 E HN 0.350 nan 8.360 nan 0.000 0.417 68 V N 0.681 120.593 119.914 -0.002 0.000 3.046 68 V HA 0.929 5.039 4.120 -0.017 0.000 0.316 68 V C 0.500 176.587 176.094 -0.012 0.000 1.104 68 V CA -0.249 62.054 62.300 0.005 0.000 1.006 68 V CB 1.447 33.296 31.823 0.044 0.000 1.058 68 V HN 0.682 nan 8.190 nan 0.000 0.440 69 G N 0.593 109.383 108.800 -0.017 0.000 2.580 69 G HA2 0.403 4.352 3.960 -0.017 0.000 0.278 69 G HA3 0.403 4.352 3.960 -0.017 0.000 0.278 69 G C 1.030 175.885 174.900 -0.075 0.000 1.212 69 G CA 0.129 45.204 45.100 -0.043 0.000 0.939 69 G HN 1.597 nan 8.290 nan 0.000 0.513 70 S N -1.089 114.548 115.700 -0.105 0.000 2.442 70 S HA -0.104 4.356 4.470 -0.017 0.000 0.236 70 S C 1.615 176.113 174.600 -0.169 0.000 1.007 70 S CA 1.705 59.836 58.200 -0.116 0.000 0.965 70 S CB -0.014 63.120 63.200 -0.110 0.000 0.773 70 S HN 0.509 nan 8.310 nan 0.000 0.504 71 E N 0.577 120.602 120.200 -0.292 0.000 2.474 71 E HA 0.294 4.633 4.350 -0.017 0.000 0.195 71 E C -0.308 176.177 176.600 -0.191 0.000 1.039 71 E CA -0.203 55.964 56.400 -0.387 0.000 0.881 71 E CB 0.496 29.582 29.700 -1.023 0.000 0.970 71 E HN 0.395 nan 8.360 nan 0.000 0.486 72 V N 1.648 121.512 119.914 -0.084 0.000 2.637 72 V HA 0.045 4.155 4.120 -0.017 0.000 0.296 72 V C 1.078 177.185 176.094 0.021 0.000 1.046 72 V CA 0.559 62.881 62.300 0.037 0.000 1.066 72 V CB 1.421 33.295 31.823 0.086 0.000 0.968 72 V HN 0.148 nan 8.190 nan 0.000 0.483 73 K N 1.506 121.924 120.400 0.030 0.000 2.424 73 K HA 0.153 4.463 4.320 -0.017 0.000 0.198 73 K C 0.451 177.010 176.600 -0.068 0.000 1.190 73 K CA 0.057 56.335 56.287 -0.016 0.000 0.935 73 K CB 0.437 32.928 32.500 -0.016 0.000 1.087 73 K HN 0.555 nan 8.250 nan 0.000 0.524 74 D N -0.087 120.227 120.400 -0.143 0.000 2.360 74 D HA 0.103 4.733 4.640 -0.017 0.000 0.210 74 D C -0.557 175.331 176.300 -0.687 0.000 1.047 74 D CA 0.493 54.245 54.000 -0.412 0.000 0.854 74 D CB 0.288 40.742 40.800 -0.577 0.000 0.936 74 D HN -0.037 nan 8.370 nan 0.000 0.514 75 F N 0.881 120.878 119.950 0.078 0.000 2.529 75 F HA 0.362 4.878 4.527 -0.019 0.000 0.320 75 F C 0.354 176.192 175.800 0.062 0.000 1.118 75 F CA -1.261 56.796 58.000 0.096 0.000 0.915 75 F CB 1.754 40.768 39.000 0.023 0.000 1.161 75 F HN -0.367 nan 8.300 nan 0.000 0.445 76 K N 1.561 122.093 120.400 0.220 0.000 2.340 76 K HA 0.754 5.064 4.320 -0.017 0.000 0.244 76 K C -3.277 173.395 176.600 0.120 0.000 0.973 76 K CA -2.435 53.927 56.287 0.124 0.000 0.828 76 K CB 1.944 34.485 32.500 0.068 0.000 1.226 76 K HN 0.130 nan 8.250 nan 0.000 0.437 77 P HA 0.023 nan 4.420 nan 0.000 0.263 77 P C 0.379 177.721 177.300 0.069 0.000 1.195 77 P CA 1.127 64.267 63.100 0.066 0.000 0.762 77 P CB 0.671 32.397 31.700 0.043 0.000 0.799 78 G N 2.199 111.044 108.800 0.075 0.000 2.253 78 G HA2 -0.162 3.787 3.960 -0.017 0.000 0.209 78 G HA3 -0.162 3.787 3.960 -0.017 0.000 0.209 78 G C -0.123 174.830 174.900 0.088 0.000 0.997 78 G CA -0.497 44.645 45.100 0.070 0.000 0.640 78 G HN 0.475 nan 8.290 nan 0.000 0.496 79 D N 1.237 121.713 120.400 0.128 0.000 2.424 79 D HA 0.390 5.019 4.640 -0.017 0.000 0.244 79 D C 0.862 177.263 176.300 0.168 0.000 1.134 79 D CA 0.219 54.331 54.000 0.187 0.000 0.881 79 D CB 0.573 41.579 40.800 0.344 0.000 1.191 79 D HN 0.315 nan 8.370 nan 0.000 0.445 80 R N 1.128 121.727 120.500 0.166 0.000 2.254 80 R HA 0.444 4.773 4.340 -0.017 0.000 0.318 80 R C -0.263 176.135 176.300 0.164 0.000 1.031 80 R CA -0.633 55.545 56.100 0.130 0.000 0.905 80 R CB 1.005 31.366 30.300 0.101 0.000 1.050 80 R HN 0.284 nan 8.270 nan 0.000 0.456 81 V N -0.271 119.706 119.914 0.105 0.000 3.130 81 V HA 0.606 4.716 4.120 -0.017 0.000 0.310 81 V C -0.464 175.663 176.094 0.055 0.000 1.158 81 V CA -1.022 61.318 62.300 0.066 0.000 1.029 81 V CB 2.209 33.989 31.823 -0.072 0.000 1.057 81 V HN 0.316 nan 8.190 nan 0.000 0.436 82 V N 1.873 121.811 119.914 0.040 0.000 2.398 82 V HA 0.555 4.665 4.120 -0.017 0.000 0.286 82 V C -0.141 175.984 176.094 0.050 0.000 1.026 82 V CA -0.476 61.856 62.300 0.053 0.000 0.868 82 V CB 1.503 33.357 31.823 0.051 0.000 0.982 82 V HN 0.756 nan 8.190 nan 0.000 0.443 83 V N 7.337 127.309 119.914 0.097 0.000 2.347 83 V HA 0.360 4.469 4.120 -0.017 0.000 0.280 83 V C -2.008 174.179 176.094 0.155 0.000 1.021 83 V CA -1.861 60.529 62.300 0.149 0.000 0.847 83 V CB 1.535 33.519 31.823 0.268 0.000 0.990 83 V HN 0.741 nan 8.190 nan 0.000 0.444 84 P HA 0.094 nan 4.420 nan 0.000 0.269 84 P C 0.622 178.034 177.300 0.187 0.000 1.209 84 P CA 0.059 63.233 63.100 0.123 0.000 0.776 84 P CB 1.416 33.173 31.700 0.096 0.000 0.876 85 A N 3.789 126.692 122.820 0.140 0.000 1.902 85 A HA -0.093 4.217 4.320 -0.017 0.000 0.217 85 A C 1.182 178.849 177.584 0.138 0.000 1.181 85 A CA 1.269 53.408 52.037 0.171 0.000 0.623 85 A CB -0.826 18.135 19.000 -0.064 0.000 0.818 85 A HN 0.501 nan 8.150 nan 0.000 0.443 86 I N 0.958 121.550 120.570 0.036 0.000 2.352 86 I HA 0.233 4.392 4.170 -0.017 0.000 0.290 86 I C -0.258 175.855 176.117 -0.006 0.000 1.036 86 I CA 0.700 62.008 61.300 0.012 0.000 1.336 86 I CB 1.159 39.149 38.000 -0.017 0.000 1.407 86 I HN -0.048 nan 8.210 nan 0.000 0.497 87 T N 7.899 122.392 114.554 -0.101 0.000 3.317 87 T HA 0.298 4.638 4.350 -0.017 0.000 0.361 87 T C -2.459 172.137 174.700 -0.173 0.000 1.499 87 T CA -1.001 61.019 62.100 -0.133 0.000 1.529 87 T CB 0.680 69.357 68.868 -0.317 0.000 0.997 87 T HN 0.349 nan 8.240 nan 0.000 0.624 88 P HA 0.222 nan 4.420 nan 0.000 0.274 88 P C -0.697 176.373 177.300 -0.383 0.000 1.260 88 P CA -0.264 62.597 63.100 -0.399 0.000 0.793 88 P CB 0.884 32.184 31.700 -0.667 0.000 1.048 89 D N -0.439 119.764 120.400 -0.328 0.000 2.412 89 D HA 0.159 4.789 4.640 -0.017 0.000 0.224 89 D C 0.125 176.303 176.300 -0.204 0.000 1.093 89 D CA -0.461 53.441 54.000 -0.163 0.000 0.850 89 D CB -0.126 40.611 40.800 -0.105 0.000 1.046 89 D HN 0.212 nan 8.370 nan 0.000 0.507 90 W N 2.812 124.093 121.300 -0.031 0.000 2.961 90 W HA 0.134 4.783 4.660 -0.019 0.000 0.240 90 W C 0.830 177.336 176.519 -0.021 0.000 1.305 90 W CA -0.320 57.014 57.345 -0.019 0.000 1.465 90 W CB 0.151 29.593 29.460 -0.031 0.000 1.135 90 W HN 0.180 nan 8.180 nan 0.000 0.688 91 R N 0.586 121.155 120.500 0.115 0.000 3.050 91 R HA 0.276 4.606 4.340 -0.017 0.000 0.275 91 R C -0.119 176.197 176.300 0.026 0.000 1.373 91 R CA 0.014 56.153 56.100 0.064 0.000 1.612 91 R CB 0.801 31.109 30.300 0.015 0.000 1.218 91 R HN -0.234 nan 8.270 nan 0.000 0.621 92 T N -1.788 112.786 114.554 0.033 0.000 2.865 92 T HA 0.127 4.466 4.350 -0.017 0.000 0.294 92 T C 1.088 175.809 174.700 0.036 0.000 1.119 92 T CA -0.393 61.716 62.100 0.014 0.000 1.007 92 T CB 1.900 70.759 68.868 -0.016 0.000 1.225 92 T HN 0.210 nan 8.240 nan 0.000 0.515 93 S N 0.763 116.480 115.700 0.029 0.000 2.354 93 S HA -0.135 4.324 4.470 -0.017 0.000 0.219 93 S C 1.820 176.457 174.600 0.062 0.000 1.035 93 S CA 2.315 60.539 58.200 0.040 0.000 1.037 93 S CB -0.581 62.635 63.200 0.027 0.000 0.956 93 S HN 0.801 nan 8.310 nan 0.000 0.428 94 E N 0.933 121.170 120.200 0.061 0.000 2.273 94 E HA -0.106 4.234 4.350 -0.017 0.000 0.198 94 E C 2.140 178.824 176.600 0.140 0.000 1.002 94 E CA 1.066 57.528 56.400 0.104 0.000 0.828 94 E CB -0.984 28.776 29.700 0.099 0.000 0.747 94 E HN 0.509 nan 8.360 nan 0.000 0.491 95 V N 1.353 121.330 119.914 0.105 0.000 2.626 95 V HA -0.208 3.901 4.120 -0.017 0.000 0.252 95 V C 2.346 178.541 176.094 0.167 0.000 1.067 95 V CA 1.703 64.091 62.300 0.147 0.000 1.081 95 V CB -0.503 31.412 31.823 0.153 0.000 0.686 95 V HN 0.243 nan 8.190 nan 0.000 0.468 96 Q N -0.651 119.227 119.800 0.130 0.000 2.331 96 Q HA 0.013 4.343 4.340 -0.017 0.000 0.203 96 Q C 2.147 178.218 176.000 0.118 0.000 0.944 96 Q CA 0.562 56.433 55.803 0.112 0.000 0.892 96 Q CB 0.053 28.842 28.738 0.084 0.000 0.983 96 Q HN 0.571 nan 8.270 nan 0.000 0.482 97 R N -0.715 119.875 120.500 0.150 0.000 2.297 97 R HA 0.080 4.409 4.340 -0.017 0.000 0.197 97 R C 0.866 177.305 176.300 0.232 0.000 0.943 97 R CA 0.640 56.859 56.100 0.198 0.000 1.038 97 R CB 0.583 31.018 30.300 0.224 0.000 0.957 97 R HN 0.312 nan 8.270 nan 0.000 0.484 98 G N 0.361 109.248 108.800 0.145 0.000 2.157 98 G HA2 -0.272 3.678 3.960 -0.017 0.000 0.239 98 G HA3 -0.272 3.678 3.960 -0.017 0.000 0.239 98 G C -0.333 174.422 174.900 -0.241 0.000 0.982 98 G CA -0.333 44.751 45.100 -0.027 0.000 0.650 98 G HN 0.347 nan 8.290 nan 0.000 0.527 99 Y N 1.811 122.164 120.300 0.088 0.000 2.638 99 Y HA 0.339 4.879 4.550 -0.016 0.000 0.367 99 Y C 1.757 177.629 175.900 -0.046 0.000 1.001 99 Y CA -0.571 57.550 58.100 0.034 0.000 1.133 99 Y CB -0.242 38.254 38.460 0.059 0.000 1.199 99 Y HN 0.471 nan 8.280 nan 0.000 0.642 100 H N -1.081 117.994 119.070 0.009 0.000 2.489 100 H HA -0.152 4.393 4.556 -0.018 0.000 0.295 100 H C 0.748 175.940 175.328 -0.228 0.000 1.082 100 H CA 1.515 57.424 56.048 -0.232 0.000 1.295 100 H CB 0.109 29.517 29.762 -0.590 0.000 1.380 100 H HN 0.449 nan 8.280 nan 0.000 0.548 101 Q N 0.850 120.223 119.800 -0.711 0.000 2.181 101 Q HA -0.130 4.199 4.340 -0.017 0.000 0.205 101 Q C 0.707 176.372 176.000 -0.558 0.000 0.980 101 Q CA 1.663 57.110 55.803 -0.593 0.000 0.862 101 Q CB -0.136 28.243 28.738 -0.597 0.000 0.905 101 Q HN 0.773 nan 8.270 nan 0.000 0.429 102 H N -1.538 117.460 119.070 -0.119 0.000 2.524 102 H HA 0.310 4.855 4.556 -0.018 0.000 0.297 102 H C -0.552 174.736 175.328 -0.067 0.000 1.115 102 H CA -0.331 55.678 56.048 -0.065 0.000 1.027 102 H CB 0.414 30.151 29.762 -0.041 0.000 1.591 102 H HN -0.060 nan 8.280 nan 0.000 0.543 103 S N 1.158 116.821 115.700 -0.063 0.000 2.465 103 S HA 0.312 4.772 4.470 -0.017 0.000 0.307 103 S C 1.348 175.907 174.600 -0.068 0.000 1.187 103 S CA 0.649 58.801 58.200 -0.081 0.000 1.141 103 S CB -0.794 62.288 63.200 -0.197 0.000 1.108 103 S HN 0.898 nan 8.310 nan 0.000 0.525 104 G N 2.797 111.579 108.800 -0.029 0.000 2.130 104 G HA2 0.179 4.129 3.960 -0.017 0.000 0.216 104 G HA3 0.179 4.129 3.960 -0.017 0.000 0.216 104 G C 0.670 175.560 174.900 -0.016 0.000 0.999 104 G CA -0.236 44.846 45.100 -0.029 0.000 0.686 104 G HN 1.860 nan 8.290 nan 0.000 0.515 105 G N -1.367 107.438 108.800 0.009 0.000 2.326 105 G HA2 0.441 4.391 3.960 -0.017 0.000 0.413 105 G HA3 0.441 4.391 3.960 -0.017 0.000 0.413 105 G C -0.213 174.731 174.900 0.074 0.000 1.444 105 G CA 0.024 45.139 45.100 0.025 0.000 1.002 105 G HN 1.317 nan 8.290 nan 0.000 0.649 106 M N 1.816 121.478 119.600 0.102 0.000 2.303 106 M HA 0.377 4.846 4.480 -0.017 0.000 0.350 106 M C 1.269 177.657 176.300 0.148 0.000 1.518 106 M CA 0.402 55.835 55.300 0.221 0.000 1.070 106 M CB -0.483 32.208 32.600 0.152 0.000 1.910 106 M HN 1.045 nan 8.290 nan 0.000 0.458 107 L N 3.382 124.627 121.223 0.038 0.000 4.496 107 L HA -0.315 4.015 4.340 -0.017 0.000 0.419 107 L C 1.252 178.095 176.870 -0.046 0.000 1.139 107 L CA 0.408 55.183 54.840 -0.108 0.000 0.975 107 L CB -2.370 39.738 42.059 0.083 0.000 2.099 107 L HN 0.917 nan 8.230 nan 0.000 0.818 108 A N 0.172 122.950 122.820 -0.071 0.000 2.121 108 A HA 0.116 4.425 4.320 -0.017 0.000 0.218 108 A C 2.143 179.659 177.584 -0.112 0.000 1.154 108 A CA 1.755 53.747 52.037 -0.076 0.000 0.679 108 A CB -0.431 18.530 19.000 -0.065 0.000 0.795 108 A HN 0.617 nan 8.150 nan 0.000 0.458 109 G N -1.427 107.282 108.800 -0.151 0.000 2.448 109 G HA2 -0.159 3.791 3.960 -0.017 0.000 0.219 109 G HA3 -0.159 3.791 3.960 -0.017 0.000 0.219 109 G C 0.474 175.341 174.900 -0.055 0.000 1.127 109 G CA 0.591 45.597 45.100 -0.157 0.000 0.766 109 G HN 0.598 nan 8.290 nan 0.000 0.552 110 W N 2.038 123.194 121.300 -0.240 0.000 2.437 110 W HA 0.558 5.209 4.660 -0.015 0.000 0.312 110 W C 0.835 177.240 176.519 -0.189 0.000 1.242 110 W CA -1.377 55.833 57.345 -0.225 0.000 1.340 110 W CB 0.721 30.036 29.460 -0.242 0.000 1.327 110 W HN -0.054 nan 8.180 nan 0.000 0.476 111 K N 4.070 124.296 120.400 -0.289 0.000 2.312 111 K HA 0.098 4.408 4.320 -0.017 0.000 0.206 111 K C 0.205 176.573 176.600 -0.386 0.000 1.121 111 K CA -0.146 55.898 56.287 -0.405 0.000 0.923 111 K CB -0.220 32.068 32.500 -0.353 0.000 1.162 111 K HN -0.020 nan 8.250 nan 0.000 0.478 112 F N 2.849 122.664 119.950 -0.225 0.000 2.580 112 F HA -0.127 4.389 4.527 -0.018 0.000 0.398 112 F C 1.305 176.962 175.800 -0.238 0.000 1.023 112 F CA 0.548 58.448 58.000 -0.166 0.000 1.188 112 F CB -0.113 38.861 39.000 -0.044 0.000 1.005 112 F HN 0.184 nan 8.300 nan 0.000 0.546 113 S N 1.421 117.098 115.700 -0.038 0.000 3.672 113 S HA -0.298 4.162 4.470 -0.017 0.000 0.319 113 S C 0.922 175.294 174.600 -0.380 0.000 1.151 113 S CA 1.341 59.467 58.200 -0.124 0.000 0.911 113 S CB -1.347 61.877 63.200 0.039 0.000 0.939 113 S HN 0.919 nan 8.310 nan 0.000 0.524 114 N N -0.609 117.755 118.700 -0.561 0.000 2.357 114 N HA 0.225 4.955 4.740 -0.017 0.000 0.260 114 N C 0.688 175.945 175.510 -0.420 0.000 1.035 114 N CA 1.175 53.777 53.050 -0.747 0.000 0.839 114 N CB 0.818 38.388 38.487 -1.528 0.000 1.723 114 N HN 0.873 nan 8.380 nan 0.000 0.617 115 V N -2.919 116.788 119.914 -0.344 0.000 3.537 115 V HA 0.541 4.651 4.120 -0.017 0.000 0.315 115 V C -0.231 175.766 176.094 -0.162 0.000 1.541 115 V CA -0.438 61.731 62.300 -0.218 0.000 1.160 115 V CB -0.003 31.695 31.823 -0.208 0.000 0.998 115 V HN 0.146 nan 8.190 nan 0.000 0.473 116 K N 0.665 120.976 120.400 -0.147 0.000 2.546 116 K HA 0.389 4.698 4.320 -0.017 0.000 0.264 116 K C -1.428 175.176 176.600 0.007 0.000 0.937 116 K CA -0.592 55.658 56.287 -0.062 0.000 0.833 116 K CB 2.417 34.880 32.500 -0.062 0.000 1.378 116 K HN 0.218 nan 8.250 nan 0.000 0.432 117 D N 1.664 122.095 120.400 0.052 0.000 2.455 117 D HA 0.040 4.670 4.640 -0.017 0.000 0.241 117 D C 0.534 176.885 176.300 0.086 0.000 1.138 117 D CA 0.612 54.647 54.000 0.058 0.000 0.877 117 D CB 1.085 41.939 40.800 0.090 0.000 1.187 117 D HN 0.694 nan 8.370 nan 0.000 0.451 118 G N 0.120 108.891 108.800 -0.049 0.000 2.529 118 G HA2 0.193 4.143 3.960 -0.017 0.000 0.277 118 G HA3 0.193 4.143 3.960 -0.017 0.000 0.277 118 G C 1.223 175.849 174.900 -0.457 0.000 1.383 118 G CA -0.086 44.859 45.100 -0.258 0.000 1.050 118 G HN 0.379 nan 8.290 nan 0.000 0.526 119 V N -3.359 116.061 119.914 -0.824 0.000 3.541 119 V HA 0.289 4.399 4.120 -0.017 0.000 0.267 119 V C 0.831 176.893 176.094 -0.054 0.000 1.213 119 V CA 0.257 62.044 62.300 -0.855 0.000 1.149 119 V CB -0.715 30.317 31.823 -1.319 0.000 0.822 119 V HN 0.309 nan 8.190 nan 0.000 0.462 120 F N 3.115 123.008 119.950 -0.097 0.000 2.783 120 F HA 0.735 5.251 4.527 -0.018 0.000 0.338 120 F C 1.113 177.031 175.800 0.197 0.000 1.178 120 F CA -0.626 57.387 58.000 0.023 0.000 1.343 120 F CB -0.570 38.406 39.000 -0.039 0.000 1.496 120 F HN 0.317 nan 8.300 nan 0.000 0.583 121 G N -0.544 108.547 108.800 0.486 0.000 2.680 121 G HA2 0.304 4.254 3.960 -0.017 0.000 0.290 121 G HA3 0.304 4.254 3.960 -0.017 0.000 0.290 121 G C 0.461 175.676 174.900 0.526 0.000 1.355 121 G CA -0.549 44.846 45.100 0.492 0.000 0.903 121 G HN 0.180 nan 8.290 nan 0.000 0.474 122 E N -1.010 119.376 120.200 0.311 0.000 2.209 122 E HA -0.015 4.324 4.350 -0.017 0.000 0.196 122 E C -0.401 175.905 176.600 -0.490 0.000 0.993 122 E CA 1.187 57.543 56.400 -0.073 0.000 0.819 122 E CB -0.019 29.505 29.700 -0.293 0.000 0.745 122 E HN 0.354 nan 8.360 nan 0.000 0.477 123 F N -1.310 118.772 119.950 0.220 0.000 2.686 123 F HA 0.402 4.918 4.527 -0.017 0.000 0.311 123 F C -0.702 175.227 175.800 0.214 0.000 1.128 123 F CA -1.477 56.577 58.000 0.090 0.000 0.946 123 F CB 1.486 40.508 39.000 0.038 0.000 1.336 123 F HN -0.204 nan 8.300 nan 0.000 0.457 124 F N -1.018 119.129 119.950 0.328 0.000 2.686 124 F HA 0.535 5.051 4.527 -0.018 0.000 0.311 124 F C -1.584 174.400 175.800 0.306 0.000 1.128 124 F CA -0.982 57.170 58.000 0.253 0.000 0.946 124 F CB 1.322 40.376 39.000 0.090 0.000 1.336 124 F HN 0.556 nan 8.300 nan 0.000 0.457 125 H N 1.863 121.274 119.070 0.569 0.000 2.541 125 H HA 0.650 5.195 4.556 -0.017 0.000 0.316 125 H C -1.610 174.014 175.328 0.493 0.000 1.043 125 H CA -0.526 55.767 56.048 0.408 0.000 1.232 125 H CB 1.606 31.517 29.762 0.248 0.000 1.406 125 H HN 0.629 nan 8.280 nan 0.000 0.469 126 V N 7.370 127.431 119.914 0.245 0.000 2.370 126 V HA 0.107 4.216 4.120 -0.017 0.000 0.279 126 V C 0.408 176.493 176.094 -0.015 0.000 1.029 126 V CA -1.027 61.405 62.300 0.219 0.000 0.870 126 V CB 1.125 33.079 31.823 0.219 0.000 0.984 126 V HN 0.796 nan 8.190 nan 0.000 0.451 127 N N 3.546 122.307 118.700 0.102 0.000 2.518 127 N HA 0.110 4.840 4.740 -0.017 0.000 0.283 127 N C -0.060 175.518 175.510 0.113 0.000 1.119 127 N CA -0.330 52.811 53.050 0.151 0.000 0.983 127 N CB 1.186 39.766 38.487 0.155 0.000 1.139 127 N HN 0.711 nan 8.380 nan 0.000 0.465 128 D N 0.276 120.768 120.400 0.153 0.000 3.082 128 D HA -0.196 4.434 4.640 -0.017 0.000 0.234 128 D C 0.917 177.304 176.300 0.144 0.000 1.159 128 D CA 0.699 54.808 54.000 0.183 0.000 0.875 128 D CB -0.745 40.176 40.800 0.202 0.000 0.946 128 D HN 0.735 nan 8.370 nan 0.000 0.411 129 A N 2.328 125.218 122.820 0.117 0.000 1.908 129 A HA -0.228 4.082 4.320 -0.017 0.000 0.218 129 A C 1.880 179.564 177.584 0.166 0.000 1.181 129 A CA 1.926 53.989 52.037 0.042 0.000 0.627 129 A CB -0.101 18.919 19.000 0.033 0.000 0.818 129 A HN 0.468 nan 8.150 nan 0.000 0.445 130 D N -0.915 119.663 120.400 0.297 0.000 2.218 130 D HA -0.110 4.519 4.640 -0.017 0.000 0.204 130 D C 1.849 178.249 176.300 0.166 0.000 0.976 130 D CA 1.034 55.230 54.000 0.327 0.000 0.853 130 D CB -0.153 40.752 40.800 0.175 0.000 0.939 130 D HN 0.306 nan 8.370 nan 0.000 0.481 131 M N -0.301 119.333 119.600 0.056 0.000 2.447 131 M HA 0.041 4.511 4.480 -0.017 0.000 0.266 131 M C 0.965 177.250 176.300 -0.024 0.000 1.120 131 M CA 0.696 55.909 55.300 -0.145 0.000 1.166 131 M CB -0.114 32.305 32.600 -0.302 0.000 1.349 131 M HN -0.075 nan 8.290 nan 0.000 0.463 132 N N 0.180 118.936 118.700 0.094 0.000 2.205 132 N HA 0.282 5.011 4.740 -0.017 0.000 0.201 132 N C -0.101 175.398 175.510 -0.018 0.000 1.128 132 N CA 0.173 53.287 53.050 0.108 0.000 0.867 132 N CB 1.384 39.960 38.487 0.148 0.000 0.996 132 N HN 0.266 nan 8.380 nan 0.000 0.503 133 L N 0.281 121.401 121.223 -0.173 0.000 2.333 133 L HA 0.762 5.092 4.340 -0.017 0.000 0.269 133 L C -0.333 176.395 176.870 -0.237 0.000 1.010 133 L CA -0.949 53.635 54.840 -0.427 0.000 0.818 133 L CB 2.008 43.357 42.059 -1.183 0.000 1.306 133 L HN -0.154 nan 8.230 nan 0.000 0.430 134 A N 0.406 123.132 122.820 -0.158 0.000 2.393 134 A HA 0.585 4.894 4.320 -0.017 0.000 0.306 134 A C -1.035 176.573 177.584 0.040 0.000 1.050 134 A CA -0.648 51.403 52.037 0.024 0.000 0.724 134 A CB 0.901 19.928 19.000 0.045 0.000 1.248 134 A HN 0.685 nan 8.150 nan 0.000 0.424 135 H N 1.058 120.292 119.070 0.273 0.000 2.732 135 H HA 0.246 4.791 4.556 -0.018 0.000 0.351 135 H C -0.614 174.769 175.328 0.093 0.000 1.090 135 H CA 0.271 56.440 56.048 0.201 0.000 1.431 135 H CB 1.436 31.282 29.762 0.139 0.000 1.447 135 H HN 0.507 nan 8.280 nan 0.000 0.582 136 L N 6.139 127.485 121.223 0.205 0.000 2.262 136 L HA 0.352 4.681 4.340 -0.017 0.000 0.288 136 L C -2.341 174.584 176.870 0.092 0.000 1.035 136 L CA -1.600 53.311 54.840 0.120 0.000 0.820 136 L CB 0.909 43.029 42.059 0.101 0.000 1.204 136 L HN 0.357 nan 8.230 nan 0.000 0.424 137 P HA 0.079 nan 4.420 nan 0.000 0.265 137 P C 0.066 177.415 177.300 0.081 0.000 1.193 137 P CA -0.249 62.872 63.100 0.035 0.000 0.765 137 P CB 0.480 32.182 31.700 0.004 0.000 0.823 138 K N 4.669 125.113 120.400 0.072 0.000 2.209 138 K HA -0.173 4.137 4.320 -0.017 0.000 0.204 138 K C 0.831 177.480 176.600 0.081 0.000 1.048 138 K CA 1.651 57.979 56.287 0.069 0.000 0.940 138 K CB -0.270 32.262 32.500 0.053 0.000 0.729 138 K HN 0.450 nan 8.250 nan 0.000 0.451 139 E N 1.299 121.572 120.200 0.121 0.000 2.347 139 E HA -0.033 4.307 4.350 -0.017 0.000 0.196 139 E C 0.940 177.589 176.600 0.082 0.000 1.008 139 E CA 0.247 56.708 56.400 0.100 0.000 0.852 139 E CB -0.410 29.358 29.700 0.114 0.000 0.783 139 E HN 0.393 nan 8.360 nan 0.000 0.505 140 I N 3.589 124.224 120.570 0.108 0.000 2.337 140 I HA 0.155 4.315 4.170 -0.017 0.000 0.291 140 I C -2.192 173.960 176.117 0.058 0.000 1.046 140 I CA -2.145 59.205 61.300 0.084 0.000 1.324 140 I CB 0.719 38.782 38.000 0.105 0.000 1.409 140 I HN -0.274 nan 8.210 nan 0.000 0.494 141 P HA 0.091 nan 4.420 nan 0.000 0.268 141 P C 0.947 178.263 177.300 0.027 0.000 1.204 141 P CA -0.214 62.903 63.100 0.028 0.000 0.768 141 P CB 0.727 32.438 31.700 0.018 0.000 0.842 142 L N 1.827 123.063 121.223 0.022 0.000 2.021 142 L HA -0.306 4.023 4.340 -0.017 0.000 0.215 142 L C 1.993 178.868 176.870 0.008 0.000 1.074 142 L CA 1.841 56.692 54.840 0.018 0.000 0.760 142 L CB -0.691 41.375 42.059 0.011 0.000 0.889 142 L HN 0.422 nan 8.230 nan 0.000 0.433 143 E N 0.200 120.399 120.200 -0.002 0.000 2.049 143 E HA -0.254 4.085 4.350 -0.017 0.000 0.198 143 E C 2.208 178.807 176.600 -0.002 0.000 1.007 143 E CA 1.707 58.099 56.400 -0.014 0.000 0.809 143 E CB -0.448 29.238 29.700 -0.024 0.000 0.749 143 E HN 0.525 nan 8.360 nan 0.000 0.450 144 A N 0.848 123.675 122.820 0.011 0.000 1.873 144 A HA 0.003 4.313 4.320 -0.017 0.000 0.215 144 A C 2.391 179.988 177.584 0.022 0.000 1.186 144 A CA 1.786 53.837 52.037 0.024 0.000 0.616 144 A CB -0.938 18.086 19.000 0.040 0.000 0.823 144 A HN 0.282 nan 8.150 nan 0.000 0.442 145 A N -0.319 122.517 122.820 0.028 0.000 1.986 145 A HA -0.062 4.247 4.320 -0.017 0.000 0.220 145 A C 2.024 179.618 177.584 0.017 0.000 1.171 145 A CA 1.861 53.916 52.037 0.030 0.000 0.640 145 A CB -0.944 18.081 19.000 0.042 0.000 0.811 145 A HN 0.533 nan 8.150 nan 0.000 0.451 146 V N -0.133 119.788 119.914 0.011 0.000 3.241 146 V HA -0.174 3.936 4.120 -0.017 0.000 0.269 146 V C 2.048 178.136 176.094 -0.011 0.000 1.151 146 V CA 1.304 63.607 62.300 0.004 0.000 1.158 146 V CB -0.777 31.047 31.823 0.001 0.000 0.764 146 V HN 0.506 nan 8.190 nan 0.000 0.508 147 M N -0.900 118.689 119.600 -0.018 0.000 2.541 147 M HA 0.205 4.675 4.480 -0.017 0.000 0.252 147 M C 1.880 178.137 176.300 -0.072 0.000 1.125 147 M CA 1.013 56.288 55.300 -0.041 0.000 1.091 147 M CB -0.511 32.067 32.600 -0.037 0.000 1.420 147 M HN 0.332 nan 8.290 nan 0.000 0.486 148 I N 0.546 121.085 120.570 -0.053 0.000 2.333 148 I HA -0.129 4.030 4.170 -0.017 0.000 0.246 148 I C -0.501 175.587 176.117 -0.048 0.000 1.106 148 I CA 0.993 62.253 61.300 -0.068 0.000 1.411 148 I CB -1.904 36.081 38.000 -0.025 0.000 1.082 148 I HN 0.128 nan 8.210 nan 0.000 0.420 149 P HA -0.194 nan 4.420 nan 0.000 0.216 149 P C 0.796 178.102 177.300 0.010 0.000 1.150 149 P CA 1.800 64.914 63.100 0.022 0.000 0.843 149 P CB 0.148 31.876 31.700 0.047 0.000 0.787 150 D N -4.147 116.248 120.400 -0.009 0.000 2.412 150 D HA 0.021 4.651 4.640 -0.017 0.000 0.298 150 D C 1.668 177.923 176.300 -0.074 0.000 1.136 150 D CA 0.236 54.217 54.000 -0.032 0.000 0.988 150 D CB -0.551 40.288 40.800 0.066 0.000 1.712 150 D HN -0.321 nan 8.370 nan 0.000 0.503 151 M N 0.425 119.980 119.600 -0.075 0.000 2.080 151 M HA -0.014 4.456 4.480 -0.017 0.000 0.260 151 M C 2.350 178.543 176.300 -0.178 0.000 1.068 151 M CA 1.400 56.637 55.300 -0.105 0.000 1.109 151 M CB -1.186 31.359 32.600 -0.092 0.000 1.342 151 M HN 0.258 nan 8.290 nan 0.000 0.405 152 M N 0.140 119.584 119.600 -0.260 0.000 2.200 152 M HA -0.138 4.332 4.480 -0.017 0.000 0.265 152 M C 1.984 177.959 176.300 -0.543 0.000 1.066 152 M CA 1.785 56.761 55.300 -0.541 0.000 1.127 152 M CB -0.167 32.084 32.600 -0.581 0.000 1.379 152 M HN 0.461 nan 8.290 nan 0.000 0.420 153 T N -3.091 111.318 114.554 -0.242 0.000 2.904 153 T HA -0.032 4.308 4.350 -0.017 0.000 0.267 153 T C 1.576 176.289 174.700 0.022 0.000 1.059 153 T CA 1.571 63.631 62.100 -0.067 0.000 1.137 153 T CB -0.758 68.097 68.868 -0.022 0.000 0.879 153 T HN 0.305 nan 8.240 nan 0.000 0.467 154 T N 1.575 116.110 114.554 -0.032 0.000 2.732 154 T HA 0.119 4.459 4.350 -0.017 0.000 0.261 154 T C 2.351 177.098 174.700 0.079 0.000 1.040 154 T CA 1.199 63.306 62.100 0.012 0.000 1.145 154 T CB -1.024 67.813 68.868 -0.050 0.000 0.866 154 T HN 0.567 nan 8.240 nan 0.000 0.427 155 G N 1.095 109.920 108.800 0.042 0.000 2.446 155 G HA2 -0.163 3.786 3.960 -0.017 0.000 0.217 155 G HA3 -0.163 3.786 3.960 -0.017 0.000 0.217 155 G C 1.266 176.340 174.900 0.291 0.000 1.168 155 G CA 0.469 45.639 45.100 0.117 0.000 0.771 155 G HN 0.357 nan 8.290 nan 0.000 0.551 156 F N 0.564 120.527 119.950 0.023 0.000 2.171 156 F HA 0.006 4.533 4.527 0.000 0.000 0.300 156 F C 2.239 178.081 175.800 0.069 0.000 1.090 156 F CA 0.967 58.990 58.000 0.038 0.000 1.293 156 F CB -1.175 37.855 39.000 0.049 0.000 1.013 156 F HN 0.366 nan 8.300 nan 0.000 0.486 157 H N -0.443 118.749 119.070 0.203 0.000 2.556 157 H HA 0.140 4.685 4.556 -0.017 0.000 0.268 157 H C 2.195 177.578 175.328 0.092 0.000 0.996 157 H CA 0.769 56.891 56.048 0.123 0.000 1.157 157 H CB -0.212 29.608 29.762 0.097 0.000 1.355 157 H HN 0.186 nan 8.280 nan 0.000 0.597 158 G N -0.199 108.662 108.800 0.101 0.000 2.404 158 G HA2 -0.162 3.788 3.960 -0.017 0.000 0.213 158 G HA3 -0.162 3.788 3.960 -0.017 0.000 0.213 158 G C 1.864 176.761 174.900 -0.004 0.000 1.189 158 G CA 0.419 45.545 45.100 0.043 0.000 0.796 158 G HN 0.479 nan 8.290 nan 0.000 0.532 159 A N 1.000 123.829 122.820 0.015 0.000 1.940 159 A HA -0.037 4.272 4.320 -0.017 0.000 0.219 159 A C 2.144 179.698 177.584 -0.050 0.000 1.176 159 A CA 2.011 54.035 52.037 -0.022 0.000 0.631 159 A CB -0.402 18.566 19.000 -0.053 0.000 0.814 159 A HN 0.479 nan 8.150 nan 0.000 0.446 160 E N -0.091 120.072 120.200 -0.063 0.000 2.051 160 E HA -0.139 4.201 4.350 -0.017 0.000 0.192 160 E C 1.883 178.408 176.600 -0.125 0.000 0.991 160 E CA 1.171 57.518 56.400 -0.088 0.000 0.799 160 E CB -0.340 29.310 29.700 -0.083 0.000 0.748 160 E HN 0.609 nan 8.360 nan 0.000 0.449 161 L N 0.611 121.709 121.223 -0.208 0.000 2.265 161 L HA -0.145 4.184 4.340 -0.017 0.000 0.215 161 L C 2.415 179.254 176.870 -0.052 0.000 1.117 161 L CA 0.632 55.380 54.840 -0.153 0.000 0.782 161 L CB -0.400 41.555 42.059 -0.174 0.000 0.914 161 L HN 0.155 nan 8.230 nan 0.000 0.441 162 A N -1.259 121.539 122.820 -0.036 0.000 2.119 162 A HA -0.139 4.171 4.320 -0.017 0.000 0.217 162 A C 0.654 178.238 177.584 -0.000 0.000 1.153 162 A CA 0.704 52.739 52.037 -0.005 0.000 0.692 162 A CB -0.110 18.890 19.000 -0.000 0.000 0.799 162 A HN 0.538 nan 8.150 nan 0.000 0.458 163 D N -0.941 119.453 120.400 -0.011 0.000 2.716 163 D HA -0.148 4.482 4.640 -0.017 0.000 0.239 163 D C -0.277 176.021 176.300 -0.003 0.000 1.125 163 D CA 0.775 54.773 54.000 -0.004 0.000 0.681 163 D CB -1.862 38.944 40.800 0.009 0.000 1.070 163 D HN 0.582 nan 8.370 nan 0.000 0.432 164 I N 0.774 121.337 120.570 -0.011 0.000 2.618 164 I HA -0.051 4.109 4.170 -0.017 0.000 0.284 164 I C 1.353 177.463 176.117 -0.012 0.000 1.146 164 I CA 0.762 62.056 61.300 -0.011 0.000 1.425 164 I CB 0.444 38.431 38.000 -0.020 0.000 1.383 164 I HN -0.080 nan 8.210 nan 0.000 0.562 165 E N 5.656 125.851 120.200 -0.008 0.000 2.227 165 E HA 0.441 4.781 4.350 -0.017 0.000 0.268 165 E C -0.732 175.862 176.600 -0.011 0.000 0.990 165 E CA -1.022 55.372 56.400 -0.009 0.000 0.856 165 E CB 1.671 31.367 29.700 -0.006 0.000 1.159 165 E HN 0.425 nan 8.360 nan 0.000 0.401 166 L N 1.617 122.833 121.223 -0.012 0.000 2.601 166 L HA -0.025 4.305 4.340 -0.017 0.000 0.277 166 L C 1.314 178.179 176.870 -0.010 0.000 1.219 166 L CA 0.902 55.734 54.840 -0.012 0.000 0.915 166 L CB -0.361 41.690 42.059 -0.012 0.000 1.160 166 L HN 1.031 nan 8.230 nan 0.000 0.494 167 G N 2.321 111.115 108.800 -0.010 0.000 2.162 167 G HA2 -0.277 3.673 3.960 -0.017 0.000 0.260 167 G HA3 -0.277 3.673 3.960 -0.017 0.000 0.260 167 G C 0.438 175.335 174.900 -0.004 0.000 0.976 167 G CA 0.108 45.203 45.100 -0.007 0.000 0.655 167 G HN 0.976 nan 8.290 nan 0.000 0.533 168 A N -0.221 122.596 122.820 -0.004 0.000 2.386 168 A HA 0.665 4.975 4.320 -0.017 0.000 0.248 168 A C 0.712 178.298 177.584 0.002 0.000 1.082 168 A CA 1.017 53.054 52.037 -0.001 0.000 0.789 168 A CB 0.454 19.453 19.000 -0.000 0.000 1.025 168 A HN 0.697 nan 8.150 nan 0.000 0.490 169 T N 1.785 116.343 114.554 0.007 0.000 2.743 169 T HA 0.468 4.808 4.350 -0.017 0.000 0.293 169 T C -0.329 174.380 174.700 0.014 0.000 0.945 169 T CA -0.037 62.069 62.100 0.010 0.000 1.030 169 T CB 0.374 69.249 68.868 0.013 0.000 0.912 169 T HN 0.409 nan 8.240 nan 0.000 0.483 170 V N 2.950 122.873 119.914 0.015 0.000 2.555 170 V HA 0.771 4.881 4.120 -0.017 0.000 0.302 170 V C 0.059 176.169 176.094 0.026 0.000 1.038 170 V CA -1.043 61.269 62.300 0.019 0.000 0.887 170 V CB 1.730 33.560 31.823 0.013 0.000 0.991 170 V HN 1.003 nan 8.190 nan 0.000 0.434 171 A N 4.309 127.149 122.820 0.032 0.000 2.304 171 A HA 0.816 5.126 4.320 -0.017 0.000 0.323 171 A C -0.800 176.809 177.584 0.042 0.000 1.195 171 A CA -0.507 51.553 52.037 0.038 0.000 0.826 171 A CB 1.393 20.419 19.000 0.042 0.000 1.184 171 A HN 0.663 nan 8.150 nan 0.000 0.496 172 V N 4.347 124.288 119.914 0.045 0.000 2.350 172 V HA 0.256 4.366 4.120 -0.017 0.000 0.285 172 V C -0.358 175.768 176.094 0.052 0.000 1.014 172 V CA -0.161 62.168 62.300 0.047 0.000 0.831 172 V CB 1.033 32.885 31.823 0.047 0.000 1.000 172 V HN 0.747 nan 8.190 nan 0.000 0.433 173 L N 5.175 126.430 121.223 0.053 0.000 2.268 173 L HA 0.738 5.068 4.340 -0.017 0.000 0.289 173 L C 0.797 177.695 176.870 0.047 0.000 1.064 173 L CA -0.094 54.780 54.840 0.057 0.000 0.824 173 L CB 0.756 42.852 42.059 0.061 0.000 1.202 173 L HN 0.881 nan 8.230 nan 0.000 0.433 174 G N 4.110 112.941 108.800 0.052 0.000 3.224 174 G HA2 -0.128 3.821 3.960 -0.017 0.000 0.684 174 G HA3 -0.128 3.821 3.960 -0.017 0.000 0.684 174 G C -0.365 174.561 174.900 0.042 0.000 1.180 174 G CA -0.491 44.634 45.100 0.041 0.000 1.099 174 G HN 0.816 nan 8.290 nan 0.000 0.476 175 I N 1.161 121.764 120.570 0.054 0.000 3.712 175 I HA 0.562 4.721 4.170 -0.017 0.000 0.342 175 I C 0.974 177.123 176.117 0.052 0.000 1.487 175 I CA -0.185 61.150 61.300 0.057 0.000 1.179 175 I CB -0.071 37.971 38.000 0.071 0.000 1.403 175 I HN 0.508 nan 8.210 nan 0.000 0.444 176 G N 2.643 111.464 108.800 0.034 0.000 2.485 176 G HA2 0.265 4.215 3.960 -0.017 0.000 0.260 176 G HA3 0.265 4.215 3.960 -0.017 0.000 0.260 176 G C -1.233 173.680 174.900 0.021 0.000 1.459 176 G CA -0.560 44.556 45.100 0.026 0.000 1.060 176 G HN 0.227 nan 8.290 nan 0.000 0.546 177 P HA -0.078 nan 4.420 nan 0.000 0.217 177 P C 1.958 179.238 177.300 -0.033 0.000 1.150 177 P CA 0.956 64.053 63.100 -0.005 0.000 0.832 177 P CB 0.052 31.745 31.700 -0.012 0.000 0.787 178 V N 0.747 120.642 119.914 -0.032 0.000 2.358 178 V HA -0.123 3.987 4.120 -0.017 0.000 0.246 178 V C 2.944 179.029 176.094 -0.016 0.000 1.047 178 V CA 2.413 64.692 62.300 -0.035 0.000 1.035 178 V CB -1.849 29.953 31.823 -0.035 0.000 0.658 178 V HN 0.171 nan 8.190 nan 0.000 0.452 179 G N -0.273 108.526 108.800 -0.002 0.000 2.422 179 G HA2 -0.201 3.749 3.960 -0.017 0.000 0.218 179 G HA3 -0.201 3.749 3.960 -0.017 0.000 0.218 179 G C 1.583 176.493 174.900 0.016 0.000 1.146 179 G CA 0.813 45.923 45.100 0.017 0.000 0.769 179 G HN 0.464 nan 8.290 nan 0.000 0.547 180 L N -0.032 121.192 121.223 0.002 0.000 2.083 180 L HA -0.053 4.277 4.340 -0.017 0.000 0.209 180 L C 2.906 179.659 176.870 -0.194 0.000 1.083 180 L CA 0.709 55.531 54.840 -0.030 0.000 0.752 180 L CB -0.282 41.788 42.059 0.018 0.000 0.899 180 L HN 0.169 nan 8.230 nan 0.000 0.433 181 M N -0.954 118.556 119.600 -0.150 0.000 2.419 181 M HA -0.003 4.467 4.480 -0.017 0.000 0.264 181 M C 2.394 178.771 176.300 0.129 0.000 1.082 181 M CA 1.153 56.402 55.300 -0.085 0.000 1.119 181 M CB -1.100 31.415 32.600 -0.141 0.000 1.398 181 M HN 0.226 nan 8.290 nan 0.000 0.453 182 A N -0.260 122.603 122.820 0.073 0.000 2.016 182 A HA 0.008 4.318 4.320 -0.017 0.000 0.217 182 A C 2.375 179.992 177.584 0.055 0.000 1.162 182 A CA 0.976 53.068 52.037 0.092 0.000 0.662 182 A CB -0.597 18.439 19.000 0.061 0.000 0.812 182 A HN 0.258 nan 8.150 nan 0.000 0.450 183 V N -0.201 119.738 119.914 0.040 0.000 2.379 183 V HA -0.186 3.924 4.120 -0.017 0.000 0.245 183 V C 3.011 179.127 176.094 0.037 0.000 1.044 183 V CA 1.797 64.125 62.300 0.046 0.000 1.036 183 V CB -1.058 30.814 31.823 0.082 0.000 0.664 183 V HN 0.570 nan 8.190 nan 0.000 0.453 184 A N 0.510 123.346 122.820 0.027 0.000 1.969 184 A HA -0.032 4.277 4.320 -0.017 0.000 0.218 184 A C 2.372 179.902 177.584 -0.089 0.000 1.169 184 A CA 1.739 53.796 52.037 0.033 0.000 0.635 184 A CB -1.031 17.998 19.000 0.049 0.000 0.810 184 A HN 0.521 nan 8.150 nan 0.000 0.445 185 G N -0.520 108.212 108.800 -0.112 0.000 2.408 185 G HA2 0.056 4.005 3.960 -0.017 0.000 0.217 185 G HA3 0.056 4.005 3.960 -0.017 0.000 0.217 185 G C 1.690 176.471 174.900 -0.198 0.000 1.150 185 G CA 1.209 46.096 45.100 -0.355 0.000 0.776 185 G HN 0.742 nan 8.290 nan 0.000 0.542 186 A N 0.640 123.409 122.820 -0.084 0.000 1.969 186 A HA 0.023 4.332 4.320 -0.017 0.000 0.218 186 A C 2.180 179.728 177.584 -0.061 0.000 1.169 186 A CA 2.038 54.042 52.037 -0.055 0.000 0.635 186 A CB -0.340 18.651 19.000 -0.015 0.000 0.810 186 A HN 0.414 nan 8.150 nan 0.000 0.445 187 K N -0.307 120.057 120.400 -0.060 0.000 2.155 187 K HA 0.064 4.374 4.320 -0.017 0.000 0.203 187 K C 1.559 178.111 176.600 -0.080 0.000 1.052 187 K CA 0.864 57.121 56.287 -0.050 0.000 0.948 187 K CB -0.227 32.258 32.500 -0.026 0.000 0.728 187 K HN 0.461 nan 8.250 nan 0.000 0.448 188 L N 0.607 121.744 121.223 -0.143 0.000 2.478 188 L HA 0.000 4.330 4.340 -0.017 0.000 0.223 188 L C 1.612 178.399 176.870 -0.138 0.000 1.140 188 L CA 0.283 55.020 54.840 -0.171 0.000 0.842 188 L CB 0.026 41.883 42.059 -0.337 0.000 0.953 188 L HN 0.036 nan 8.230 nan 0.000 0.452 189 R N 0.172 120.601 120.500 -0.119 0.000 2.388 189 R HA 0.234 4.564 4.340 -0.017 0.000 0.247 189 R C 1.031 177.299 176.300 -0.053 0.000 0.931 189 R CA 0.488 56.539 56.100 -0.082 0.000 1.082 189 R CB 0.060 30.314 30.300 -0.076 0.000 1.135 189 R HN 0.294 nan 8.270 nan 0.000 0.525 190 G N 0.670 109.441 108.800 -0.048 0.000 2.137 190 G HA2 -0.298 3.652 3.960 -0.017 0.000 0.237 190 G HA3 -0.298 3.652 3.960 -0.017 0.000 0.237 190 G C 0.301 175.186 174.900 -0.025 0.000 1.002 190 G CA 0.173 45.253 45.100 -0.033 0.000 0.702 190 G HN 0.532 nan 8.290 nan 0.000 0.515 191 A N -0.193 122.611 122.820 -0.027 0.000 2.511 191 A HA 0.670 4.979 4.320 -0.017 0.000 0.242 191 A C 1.580 179.157 177.584 -0.012 0.000 1.069 191 A CA 1.371 53.398 52.037 -0.017 0.000 0.763 191 A CB 0.399 19.390 19.000 -0.015 0.000 1.001 191 A HN 1.529 nan 8.150 nan 0.000 0.498 192 G N 1.222 110.018 108.800 -0.007 0.000 2.583 192 G HA2 0.140 4.090 3.960 -0.017 0.000 0.215 192 G HA3 0.140 4.090 3.960 -0.017 0.000 0.215 192 G C 0.780 175.680 174.900 -0.001 0.000 1.481 192 G CA 0.119 45.216 45.100 -0.005 0.000 0.948 192 G HN 0.869 nan 8.290 nan 0.000 0.511 193 R N 0.160 120.662 120.500 0.003 0.000 2.390 193 R HA 0.460 4.789 4.340 -0.017 0.000 0.291 193 R C -0.944 175.362 176.300 0.011 0.000 1.070 193 R CA -0.163 55.942 56.100 0.007 0.000 1.014 193 R CB 0.261 30.567 30.300 0.009 0.000 1.007 193 R HN 0.235 nan 8.270 nan 0.000 0.466 194 I N 6.778 127.357 120.570 0.015 0.000 2.439 194 I HA 0.256 4.416 4.170 -0.017 0.000 0.283 194 I C -0.381 175.754 176.117 0.029 0.000 1.023 194 I CA -0.605 60.709 61.300 0.022 0.000 1.100 194 I CB 1.779 39.793 38.000 0.023 0.000 1.238 194 I HN 0.532 nan 8.210 nan 0.000 0.445 195 I N 6.000 126.589 120.570 0.031 0.000 2.291 195 I HA 0.380 4.540 4.170 -0.017 0.000 0.290 195 I C 0.622 176.764 176.117 0.042 0.000 1.050 195 I CA -0.210 61.111 61.300 0.035 0.000 1.245 195 I CB 1.087 39.107 38.000 0.033 0.000 1.405 195 I HN 0.577 nan 8.210 nan 0.000 0.478 196 A N 6.912 129.760 122.820 0.047 0.000 2.289 196 A HA 0.602 4.912 4.320 -0.017 0.000 0.298 196 A C -0.270 177.347 177.584 0.056 0.000 1.208 196 A CA -0.405 51.665 52.037 0.055 0.000 0.845 196 A CB 0.698 19.737 19.000 0.064 0.000 1.125 196 A HN 0.472 nan 8.150 nan 0.000 0.517 197 V N 2.927 122.879 119.914 0.063 0.000 2.333 197 V HA 0.720 4.830 4.120 -0.017 0.000 0.274 197 V C 0.721 176.867 176.094 0.086 0.000 1.028 197 V CA 0.653 62.998 62.300 0.075 0.000 0.851 197 V CB 0.629 32.502 31.823 0.083 0.000 1.000 197 V HN 1.311 nan 8.190 nan 0.000 0.456 198 G N 2.821 111.671 108.800 0.082 0.000 2.523 198 G HA2 0.496 4.446 3.960 -0.017 0.000 0.291 198 G HA3 0.496 4.446 3.960 -0.017 0.000 0.291 198 G C -0.062 174.864 174.900 0.043 0.000 1.450 198 G CA 0.226 45.378 45.100 0.086 0.000 0.790 198 G HN 0.686 nan 8.290 nan 0.000 0.496 199 S N -1.156 114.563 115.700 0.031 0.000 2.687 199 S HA 0.256 4.715 4.470 -0.017 0.000 0.247 199 S C 0.633 175.219 174.600 -0.024 0.000 1.050 199 S CA -0.335 57.835 58.200 -0.051 0.000 1.063 199 S CB 0.323 63.416 63.200 -0.178 0.000 1.039 199 S HN 0.517 nan 8.310 nan 0.000 0.580 200 R N 3.124 123.633 120.500 0.014 0.000 2.316 200 R HA 0.266 4.596 4.340 -0.017 0.000 0.314 200 R C -1.614 174.692 176.300 0.011 0.000 1.069 200 R CA -1.655 54.454 56.100 0.015 0.000 0.959 200 R CB 0.420 30.738 30.300 0.030 0.000 0.987 200 R HN 0.235 nan 8.270 nan 0.000 0.446 201 P HA -0.212 nan 4.420 nan 0.000 0.218 201 P C 1.244 178.547 177.300 0.005 0.000 1.148 201 P CA 1.042 64.141 63.100 -0.001 0.000 0.822 201 P CB 0.261 31.956 31.700 -0.007 0.000 0.784 202 V N -0.188 119.731 119.914 0.007 0.000 2.548 202 V HA -0.177 3.933 4.120 -0.017 0.000 0.249 202 V C 2.432 178.540 176.094 0.023 0.000 1.055 202 V CA 1.871 64.175 62.300 0.005 0.000 1.065 202 V CB -1.128 30.697 31.823 0.003 0.000 0.681 202 V HN 0.148 nan 8.190 nan 0.000 0.462 203 C N -0.182 119.140 119.300 0.036 0.000 2.475 203 C HA -0.026 4.424 4.460 -0.017 0.000 0.279 203 C C 2.667 177.699 174.990 0.070 0.000 1.322 203 C CA 1.127 60.181 59.018 0.059 0.000 1.734 203 C CB -0.751 27.023 27.740 0.057 0.000 2.005 203 C HN 0.642 nan 8.230 nan 0.000 0.495 204 V N -0.139 119.805 119.914 0.049 0.000 2.515 204 V HA -0.155 3.955 4.120 -0.017 0.000 0.250 204 V C 2.055 178.181 176.094 0.053 0.000 1.058 204 V CA 2.558 64.888 62.300 0.050 0.000 1.064 204 V CB -0.852 30.988 31.823 0.028 0.000 0.675 204 V HN 0.548 nan 8.190 nan 0.000 0.461 205 D N 0.913 121.335 120.400 0.037 0.000 2.178 205 D HA -0.094 4.535 4.640 -0.017 0.000 0.202 205 D C 2.056 178.383 176.300 0.046 0.000 0.974 205 D CA 1.523 55.539 54.000 0.027 0.000 0.841 205 D CB 0.342 41.141 40.800 -0.002 0.000 0.953 205 D HN 0.569 nan 8.370 nan 0.000 0.478 206 A N 0.956 123.817 122.820 0.069 0.000 1.897 206 A HA 0.113 4.423 4.320 -0.017 0.000 0.215 206 A C 2.405 180.132 177.584 0.238 0.000 1.181 206 A CA 1.609 53.717 52.037 0.118 0.000 0.620 206 A CB -0.624 18.482 19.000 0.176 0.000 0.821 206 A HN 0.288 nan 8.150 nan 0.000 0.443 207 A N 0.246 123.195 122.820 0.214 0.000 1.908 207 A HA -0.190 4.119 4.320 -0.017 0.000 0.218 207 A C 2.098 179.779 177.584 0.163 0.000 1.181 207 A CA 1.877 54.046 52.037 0.219 0.000 0.627 207 A CB -0.450 18.634 19.000 0.140 0.000 0.818 207 A HN 0.544 nan 8.150 nan 0.000 0.445 208 K N -1.802 118.664 120.400 0.110 0.000 2.097 208 K HA -0.158 4.152 4.320 -0.017 0.000 0.206 208 K C 1.960 178.595 176.600 0.059 0.000 1.049 208 K CA 1.592 57.922 56.287 0.072 0.000 0.933 208 K CB -0.376 32.157 32.500 0.054 0.000 0.717 208 K HN 0.618 nan 8.250 nan 0.000 0.442 209 Y N 0.315 120.568 120.300 -0.078 0.000 2.224 209 Y HA -0.242 4.309 4.550 0.001 0.000 0.289 209 Y C 1.314 177.087 175.900 -0.211 0.000 1.146 209 Y CA 1.453 59.435 58.100 -0.197 0.000 1.182 209 Y CB -0.119 38.122 38.460 -0.365 0.000 0.983 209 Y HN 0.025 nan 8.280 nan 0.000 0.524 210 Y N -0.352 119.902 120.300 -0.076 0.000 2.490 210 Y HA 0.295 4.828 4.550 -0.027 0.000 0.281 210 Y C 1.861 177.697 175.900 -0.107 0.000 1.174 210 Y CA 0.451 58.464 58.100 -0.146 0.000 1.295 210 Y CB 0.373 38.851 38.460 0.029 0.000 1.062 210 Y HN 0.256 nan 8.280 nan 0.000 0.522 211 G N -1.178 107.642 108.800 0.034 0.000 2.318 211 G HA2 -0.061 3.889 3.960 -0.017 0.000 0.172 211 G HA3 -0.061 3.889 3.960 -0.017 0.000 0.172 211 G C 0.276 175.196 174.900 0.033 0.000 1.002 211 G CA -0.455 44.656 45.100 0.018 0.000 0.697 211 G HN 0.454 nan 8.290 nan 0.000 0.483 212 A N 0.982 123.837 122.820 0.058 0.000 2.546 212 A HA 0.562 4.872 4.320 -0.017 0.000 0.243 212 A C 1.570 179.173 177.584 0.032 0.000 1.063 212 A CA 1.812 53.880 52.037 0.051 0.000 0.757 212 A CB 0.264 19.305 19.000 0.068 0.000 0.991 212 A HN 1.405 nan 8.150 nan 0.000 0.503 213 T N -0.953 113.616 114.554 0.026 0.000 2.990 213 T HA 0.272 4.611 4.350 -0.017 0.000 0.249 213 T C -0.117 174.594 174.700 0.019 0.000 1.039 213 T CA 0.797 62.908 62.100 0.018 0.000 1.036 213 T CB -0.137 68.739 68.868 0.013 0.000 0.994 213 T HN 0.592 nan 8.240 nan 0.000 0.489 214 D N 0.614 121.028 120.400 0.024 0.000 2.879 214 D HA 0.550 5.179 4.640 -0.017 0.000 0.236 214 D C -1.180 175.137 176.300 0.028 0.000 1.171 214 D CA -0.604 53.409 54.000 0.023 0.000 0.868 214 D CB 1.756 42.569 40.800 0.021 0.000 1.598 214 D HN 0.055 nan 8.370 nan 0.000 0.497 215 I N 1.772 122.357 120.570 0.024 0.000 2.412 215 I HA 0.449 4.609 4.170 -0.017 0.000 0.296 215 I C -0.457 175.673 176.117 0.022 0.000 0.987 215 I CA -0.876 60.440 61.300 0.027 0.000 1.180 215 I CB 1.656 39.669 38.000 0.021 0.000 1.340 215 I HN 0.193 nan 8.210 nan 0.000 0.455 216 V N 6.046 125.978 119.914 0.029 0.000 2.409 216 V HA 0.335 4.445 4.120 -0.017 0.000 0.290 216 V C 0.063 176.173 176.094 0.027 0.000 1.017 216 V CA -0.793 61.525 62.300 0.030 0.000 0.841 216 V CB 1.793 33.644 31.823 0.046 0.000 1.003 216 V HN 0.681 nan 8.190 nan 0.000 0.426 217 N N 3.360 122.055 118.700 -0.008 0.000 2.422 217 N HA 0.142 4.871 4.740 -0.017 0.000 0.266 217 N C 0.828 176.302 175.510 -0.059 0.000 1.007 217 N CA -0.409 52.595 53.050 -0.076 0.000 0.941 217 N CB 1.506 39.918 38.487 -0.126 0.000 1.115 217 N HN 0.734 nan 8.380 nan 0.000 0.492 218 Y N 3.264 123.575 120.300 0.018 0.000 2.403 218 Y HA 0.065 4.604 4.550 -0.018 0.000 0.291 218 Y C 0.920 176.829 175.900 0.015 0.000 1.143 218 Y CA 1.012 59.123 58.100 0.018 0.000 1.257 218 Y CB -0.236 38.236 38.460 0.019 0.000 0.984 218 Y HN 0.377 nan 8.280 nan 0.000 0.550 219 K N 0.704 120.876 120.400 -0.380 0.000 2.630 219 K HA -0.015 4.295 4.320 -0.017 0.000 0.204 219 K C -0.252 176.309 176.600 -0.065 0.000 1.024 219 K CA 0.571 56.735 56.287 -0.205 0.000 1.157 219 K CB -0.027 32.257 32.500 -0.360 0.000 0.899 219 K HN 0.389 nan 8.250 nan 0.000 0.501 220 D N -0.295 120.096 120.400 -0.014 0.000 2.520 220 D HA 0.143 4.772 4.640 -0.017 0.000 0.223 220 D C 0.468 176.786 176.300 0.031 0.000 1.186 220 D CA 0.172 54.172 54.000 0.001 0.000 0.821 220 D CB 1.392 42.186 40.800 -0.009 0.000 1.072 220 D HN 0.261 nan 8.370 nan 0.000 0.518 221 G N 0.886 109.723 108.800 0.061 0.000 2.347 221 G HA2 0.013 3.963 3.960 -0.017 0.000 0.477 221 G HA3 0.013 3.963 3.960 -0.017 0.000 0.477 221 G C -2.939 172.010 174.900 0.082 0.000 1.349 221 G CA -1.223 43.916 45.100 0.064 0.000 1.000 221 G HN -0.209 nan 8.290 nan 0.000 0.605 222 P HA 0.213 nan 4.420 nan 0.000 0.262 222 P C 1.304 178.643 177.300 0.064 0.000 1.182 222 P CA -0.106 63.031 63.100 0.062 0.000 0.761 222 P CB 0.385 32.111 31.700 0.042 0.000 0.795 223 I N 2.828 123.442 120.570 0.073 0.000 2.226 223 I HA -0.256 3.904 4.170 -0.017 0.000 0.245 223 I C 2.161 178.310 176.117 0.052 0.000 1.100 223 I CA 1.418 62.761 61.300 0.071 0.000 1.374 223 I CB -0.483 37.563 38.000 0.076 0.000 1.057 223 I HN 0.485 nan 8.210 nan 0.000 0.413 224 E N 0.332 120.559 120.200 0.045 0.000 2.110 224 E HA -0.226 4.114 4.350 -0.017 0.000 0.193 224 E C 2.119 178.741 176.600 0.036 0.000 0.988 224 E CA 1.569 57.993 56.400 0.039 0.000 0.804 224 E CB -0.680 29.041 29.700 0.035 0.000 0.745 224 E HN 0.364 nan 8.360 nan 0.000 0.458 225 S N 0.476 116.197 115.700 0.035 0.000 2.387 225 S HA -0.119 4.340 4.470 -0.017 0.000 0.226 225 S C 2.037 176.655 174.600 0.030 0.000 1.026 225 S CA 0.941 59.160 58.200 0.031 0.000 0.972 225 S CB -0.007 63.211 63.200 0.030 0.000 0.814 225 S HN 0.286 nan 8.310 nan 0.000 0.477 226 Q N -0.082 119.739 119.800 0.035 0.000 2.046 226 Q HA -0.043 4.286 4.340 -0.017 0.000 0.200 226 Q C 2.086 178.104 176.000 0.031 0.000 0.975 226 Q CA 1.453 57.276 55.803 0.033 0.000 0.836 226 Q CB -0.275 28.486 28.738 0.038 0.000 0.896 226 Q HN 0.480 nan 8.270 nan 0.000 0.428 227 I N 0.419 121.010 120.570 0.035 0.000 2.226 227 I HA -0.279 3.881 4.170 -0.017 0.000 0.245 227 I C 2.200 178.334 176.117 0.028 0.000 1.100 227 I CA 1.281 62.600 61.300 0.033 0.000 1.374 227 I CB -0.340 37.682 38.000 0.037 0.000 1.057 227 I HN 0.261 nan 8.210 nan 0.000 0.413 228 M N -0.121 119.495 119.600 0.028 0.000 2.149 228 M HA -0.200 4.269 4.480 -0.017 0.000 0.261 228 M C 2.013 178.325 176.300 0.020 0.000 1.064 228 M CA 1.577 56.892 55.300 0.024 0.000 1.102 228 M CB -1.434 31.180 32.600 0.024 0.000 1.369 228 M HN 0.329 nan 8.290 nan 0.000 0.408 229 N N 0.532 119.244 118.700 0.020 0.000 2.106 229 N HA -0.046 4.684 4.740 -0.017 0.000 0.188 229 N C 1.945 177.464 175.510 0.016 0.000 1.029 229 N CA 1.078 54.138 53.050 0.017 0.000 0.848 229 N CB -0.421 38.076 38.487 0.017 0.000 1.007 229 N HN 0.367 nan 8.380 nan 0.000 0.423 230 L N 0.824 122.058 121.223 0.018 0.000 2.129 230 L HA -0.141 4.189 4.340 -0.017 0.000 0.212 230 L C 1.566 178.445 176.870 0.015 0.000 1.087 230 L CA 1.405 56.255 54.840 0.016 0.000 0.757 230 L CB -0.693 41.378 42.059 0.019 0.000 0.896 230 L HN 0.316 nan 8.230 nan 0.000 0.434 231 T N -4.930 109.634 114.554 0.016 0.000 3.243 231 T HA 0.216 4.555 4.350 -0.017 0.000 0.264 231 T C 0.420 175.128 174.700 0.013 0.000 1.000 231 T CA -0.409 61.700 62.100 0.015 0.000 0.901 231 T CB 0.262 69.140 68.868 0.017 0.000 1.083 231 T HN 0.094 nan 8.240 nan 0.000 0.559 232 E N 0.846 121.053 120.200 0.012 0.000 2.328 232 E HA -0.148 4.192 4.350 -0.017 0.000 0.233 232 E C 1.166 177.772 176.600 0.011 0.000 1.219 232 E CA 1.013 57.419 56.400 0.010 0.000 0.717 232 E CB -1.874 27.831 29.700 0.008 0.000 1.210 232 E HN 1.023 nan 8.360 nan 0.000 0.381 233 G N -0.584 108.224 108.800 0.013 0.000 2.203 233 G HA2 -0.444 3.506 3.960 -0.017 0.000 0.263 233 G HA3 -0.444 3.506 3.960 -0.017 0.000 0.263 233 G C 0.887 175.796 174.900 0.014 0.000 1.012 233 G CA 0.942 46.050 45.100 0.014 0.000 0.749 233 G HN 0.458 nan 8.290 nan 0.000 0.512 234 K N -0.313 120.095 120.400 0.014 0.000 2.284 234 K HA 0.422 4.731 4.320 -0.017 0.000 0.198 234 K C 1.608 178.218 176.600 0.017 0.000 1.048 234 K CA 0.531 56.826 56.287 0.013 0.000 0.987 234 K CB 0.301 32.807 32.500 0.010 0.000 0.800 234 K HN 1.465 nan 8.250 nan 0.000 0.486 235 G N 1.265 110.077 108.800 0.020 0.000 2.728 235 G HA2 -0.214 3.736 3.960 -0.017 0.000 0.294 235 G HA3 -0.214 3.736 3.960 -0.017 0.000 0.294 235 G C -0.409 174.506 174.900 0.025 0.000 1.342 235 G CA -0.461 44.655 45.100 0.026 0.000 0.866 235 G HN 0.213 nan 8.290 nan 0.000 0.534 236 V N -2.913 117.019 119.914 0.030 0.000 2.850 236 V HA 0.777 4.886 4.120 -0.017 0.000 0.315 236 V C 0.875 176.986 176.094 0.028 0.000 1.064 236 V CA 0.321 62.638 62.300 0.028 0.000 0.979 236 V CB 1.969 33.811 31.823 0.032 0.000 1.039 236 V HN 0.717 nan 8.190 nan 0.000 0.452 237 D N 1.461 121.875 120.400 0.023 0.000 2.323 237 D HA 0.350 4.980 4.640 -0.017 0.000 0.209 237 D C 0.612 176.929 176.300 0.028 0.000 0.973 237 D CA 1.663 55.676 54.000 0.022 0.000 0.874 237 D CB 1.097 41.906 40.800 0.013 0.000 0.930 237 D HN 0.952 nan 8.370 nan 0.000 0.521 238 A N -0.121 122.717 122.820 0.030 0.000 2.608 238 A HA 0.672 4.982 4.320 -0.017 0.000 0.292 238 A C -1.706 175.902 177.584 0.039 0.000 1.066 238 A CA -0.391 51.667 52.037 0.035 0.000 0.676 238 A CB 1.718 20.734 19.000 0.026 0.000 1.277 238 A HN 0.001 nan 8.150 nan 0.000 0.413 239 A N 1.252 124.100 122.820 0.047 0.000 2.353 239 A HA 0.709 5.018 4.320 -0.017 0.000 0.299 239 A C -0.922 176.693 177.584 0.052 0.000 1.089 239 A CA -0.251 51.816 52.037 0.050 0.000 0.736 239 A CB 0.433 19.468 19.000 0.058 0.000 1.195 239 A HN 0.766 nan 8.150 nan 0.000 0.447 240 I N 3.641 124.239 120.570 0.048 0.000 2.312 240 I HA 0.293 4.452 4.170 -0.017 0.000 0.290 240 I C -0.437 175.714 176.117 0.056 0.000 1.008 240 I CA -0.283 61.047 61.300 0.049 0.000 1.226 240 I CB 1.295 39.320 38.000 0.041 0.000 1.371 240 I HN 0.510 nan 8.210 nan 0.000 0.468 241 I N 5.974 126.585 120.570 0.068 0.000 2.325 241 I HA 0.264 4.424 4.170 -0.017 0.000 0.291 241 I C 0.920 177.054 176.117 0.028 0.000 1.019 241 I CA 0.153 61.493 61.300 0.067 0.000 1.302 241 I CB 1.484 39.561 38.000 0.129 0.000 1.401 241 I HN 0.716 nan 8.210 nan 0.000 0.485 242 A N 4.972 127.794 122.820 0.005 0.000 2.469 242 A HA 0.710 5.019 4.320 -0.017 0.000 0.245 242 A C 0.616 178.165 177.584 -0.059 0.000 1.221 242 A CA 0.171 52.197 52.037 -0.019 0.000 0.946 242 A CB 0.357 19.360 19.000 0.005 0.000 1.049 242 A HN 0.852 nan 8.150 nan 0.000 0.529 243 G N -2.742 106.007 108.800 -0.085 0.000 2.328 243 G HA2 0.628 4.577 3.960 -0.017 0.000 0.295 243 G HA3 0.628 4.577 3.960 -0.017 0.000 0.295 243 G C -0.070 174.775 174.900 -0.090 0.000 1.413 243 G CA 0.303 45.336 45.100 -0.111 0.000 0.817 243 G HN 1.964 nan 8.290 nan 0.000 0.546 244 G N -0.519 108.235 108.800 -0.077 0.000 2.483 244 G HA2 0.326 4.275 3.960 -0.017 0.000 0.521 244 G HA3 0.326 4.275 3.960 -0.017 0.000 0.521 244 G C -0.899 174.003 174.900 0.004 0.000 1.278 244 G CA 0.180 45.269 45.100 -0.019 0.000 0.965 244 G HN 1.261 nan 8.290 nan 0.000 0.504 245 N N -0.313 118.442 118.700 0.092 0.000 2.531 245 N HA 0.648 5.377 4.740 -0.017 0.000 0.290 245 N C 1.819 177.507 175.510 0.296 0.000 1.257 245 N CA 0.493 53.659 53.050 0.194 0.000 0.863 245 N CB 1.764 40.297 38.487 0.077 0.000 1.320 245 N HN 1.559 nan 8.380 nan 0.000 0.538 246 A N 1.323 124.288 122.820 0.240 0.000 1.941 246 A HA -0.346 3.964 4.320 -0.017 0.000 0.233 246 A C 1.387 178.937 177.584 -0.057 0.000 1.649 246 A CA 2.862 54.858 52.037 -0.068 0.000 0.726 246 A CB -1.182 17.752 19.000 -0.110 0.000 0.843 246 A HN 0.847 nan 8.150 nan 0.000 0.511 247 D N -0.803 119.594 120.400 -0.005 0.000 2.133 247 D HA -0.188 4.442 4.640 -0.017 0.000 0.192 247 D C 1.595 177.899 176.300 0.008 0.000 1.001 247 D CA 1.499 55.490 54.000 -0.016 0.000 0.844 247 D CB -0.605 40.185 40.800 -0.017 0.000 0.944 247 D HN 0.519 nan 8.370 nan 0.000 0.447 248 I N 0.257 120.869 120.570 0.071 0.000 2.479 248 I HA -0.259 3.900 4.170 -0.017 0.000 0.258 248 I C 1.902 178.067 176.117 0.080 0.000 1.165 248 I CA 1.069 62.425 61.300 0.094 0.000 1.422 248 I CB -0.115 37.977 38.000 0.154 0.000 1.087 248 I HN -0.030 nan 8.210 nan 0.000 0.441 249 M N -0.216 119.404 119.600 0.033 0.000 2.132 249 M HA -0.099 4.371 4.480 -0.017 0.000 0.263 249 M C 2.366 178.639 176.300 -0.045 0.000 1.065 249 M CA 1.828 57.107 55.300 -0.035 0.000 1.122 249 M CB -1.276 31.215 32.600 -0.181 0.000 1.365 249 M HN 0.408 nan 8.290 nan 0.000 0.411 250 A N -0.526 122.264 122.820 -0.049 0.000 1.902 250 A HA -0.142 4.167 4.320 -0.017 0.000 0.217 250 A C 2.199 179.783 177.584 0.000 0.000 1.181 250 A CA 2.253 54.268 52.037 -0.036 0.000 0.623 250 A CB -1.134 17.844 19.000 -0.037 0.000 0.818 250 A HN 0.480 nan 8.150 nan 0.000 0.443 251 T N 0.586 115.148 114.554 0.012 0.000 2.665 251 T HA -0.122 4.218 4.350 -0.017 0.000 0.268 251 T C 2.225 176.948 174.700 0.039 0.000 1.035 251 T CA 1.897 64.014 62.100 0.028 0.000 1.151 251 T CB -0.627 68.261 68.868 0.034 0.000 0.862 251 T HN 0.637 nan 8.240 nan 0.000 0.438 252 A N 1.249 124.094 122.820 0.042 0.000 1.849 252 A HA -0.139 4.171 4.320 -0.017 0.000 0.217 252 A C 2.615 180.236 177.584 0.062 0.000 1.202 252 A CA 2.091 54.160 52.037 0.053 0.000 0.629 252 A CB -1.313 17.720 19.000 0.055 0.000 0.834 252 A HN 0.345 nan 8.150 nan 0.000 0.447 253 V N 0.263 120.211 119.914 0.057 0.000 2.380 253 V HA -0.327 3.782 4.120 -0.017 0.000 0.251 253 V C 2.423 178.581 176.094 0.107 0.000 1.063 253 V CA 2.522 64.885 62.300 0.105 0.000 1.055 253 V CB -0.810 31.063 31.823 0.084 0.000 0.657 253 V HN 0.573 nan 8.190 nan 0.000 0.455 254 K N 0.174 120.618 120.400 0.072 0.000 2.155 254 K HA 0.010 4.319 4.320 -0.017 0.000 0.203 254 K C 1.931 178.565 176.600 0.057 0.000 1.052 254 K CA 1.649 57.974 56.287 0.063 0.000 0.948 254 K CB -0.184 32.344 32.500 0.046 0.000 0.728 254 K HN 0.698 nan 8.250 nan 0.000 0.448 255 I N -2.240 118.363 120.570 0.056 0.000 3.728 255 I HA 0.074 4.234 4.170 -0.017 0.000 0.307 255 I C 0.079 176.227 176.117 0.052 0.000 1.276 255 I CA -0.201 61.128 61.300 0.050 0.000 1.285 255 I CB 0.394 38.422 38.000 0.047 0.000 1.038 255 I HN -0.306 nan 8.210 nan 0.000 0.445 256 V N 3.266 123.218 119.914 0.064 0.000 2.432 256 V HA 0.224 4.334 4.120 -0.017 0.000 0.275 256 V C 0.432 176.562 176.094 0.060 0.000 1.043 256 V CA -0.738 61.601 62.300 0.065 0.000 0.925 256 V CB 0.954 32.827 31.823 0.083 0.000 0.985 256 V HN 0.275 nan 8.190 nan 0.000 0.466 257 K N 5.004 125.431 120.400 0.044 0.000 2.286 257 K HA 0.184 4.494 4.320 -0.017 0.000 0.256 257 K C -2.506 174.115 176.600 0.035 0.000 0.999 257 K CA -1.177 55.129 56.287 0.033 0.000 0.908 257 K CB -0.171 32.341 32.500 0.021 0.000 0.981 257 K HN 0.403 nan 8.250 nan 0.000 0.500 258 P HA 0.011 nan 4.420 nan 0.000 0.271 258 P C 0.332 177.643 177.300 0.017 0.000 1.226 258 P CA 0.660 63.770 63.100 0.017 0.000 0.765 258 P CB 0.713 32.413 31.700 0.000 0.000 0.835 259 G N 2.120 110.950 108.800 0.050 0.000 2.176 259 G HA2 -0.136 3.814 3.960 -0.017 0.000 0.232 259 G HA3 -0.136 3.814 3.960 -0.017 0.000 0.232 259 G C 0.562 175.490 174.900 0.047 0.000 0.986 259 G CA -0.279 44.848 45.100 0.045 0.000 0.643 259 G HN 0.854 nan 8.290 nan 0.000 0.522 260 G N -0.837 107.995 108.800 0.054 0.000 2.562 260 G HA2 0.611 4.560 3.960 -0.017 0.000 0.275 260 G HA3 0.611 4.560 3.960 -0.017 0.000 0.275 260 G C -0.192 174.753 174.900 0.075 0.000 1.196 260 G CA 0.590 45.724 45.100 0.056 0.000 0.908 260 G HN 0.578 nan 8.290 nan 0.000 0.524 261 T N 0.144 114.738 114.554 0.066 0.000 2.856 261 T HA 0.512 4.851 4.350 -0.017 0.000 0.283 261 T C -0.254 174.490 174.700 0.073 0.000 1.008 261 T CA -0.100 62.044 62.100 0.074 0.000 0.997 261 T CB 1.391 70.291 68.868 0.054 0.000 0.992 261 T HN 0.302 nan 8.240 nan 0.000 0.454 262 I N 2.486 123.106 120.570 0.085 0.000 2.390 262 I HA 0.541 4.701 4.170 -0.017 0.000 0.283 262 I C 0.110 176.268 176.117 0.068 0.000 1.016 262 I CA -0.851 60.494 61.300 0.076 0.000 1.151 262 I CB 1.180 39.230 38.000 0.083 0.000 1.293 262 I HN 0.651 nan 8.210 nan 0.000 0.458 263 A N 5.127 127.982 122.820 0.058 0.000 2.292 263 A HA 0.620 4.929 4.320 -0.017 0.000 0.319 263 A C -0.561 177.068 177.584 0.075 0.000 1.206 263 A CA -0.466 51.602 52.037 0.052 0.000 0.835 263 A CB 0.737 19.749 19.000 0.020 0.000 1.164 263 A HN 0.713 nan 8.150 nan 0.000 0.505 264 N N 1.059 119.818 118.700 0.099 0.000 2.342 264 N HA 0.480 5.210 4.740 -0.017 0.000 0.293 264 N C -0.178 175.412 175.510 0.133 0.000 1.026 264 N CA -0.199 52.931 53.050 0.134 0.000 0.857 264 N CB 1.936 40.548 38.487 0.208 0.000 1.256 264 N HN 0.622 nan 8.380 nan 0.000 0.484 265 V N -0.061 119.911 119.914 0.096 0.000 3.276 265 V HA 0.461 4.570 4.120 -0.017 0.000 0.319 265 V C 0.137 176.241 176.094 0.017 0.000 1.476 265 V CA -0.623 61.728 62.300 0.085 0.000 1.097 265 V CB -0.683 31.195 31.823 0.092 0.000 0.988 265 V HN 0.590 nan 8.190 nan 0.000 0.473 266 N N 1.101 119.775 118.700 -0.044 0.000 2.530 266 N HA 0.246 4.976 4.740 -0.017 0.000 0.277 266 N C -0.984 174.401 175.510 -0.208 0.000 1.168 266 N CA -0.404 52.517 53.050 -0.213 0.000 0.979 266 N CB 0.909 39.107 38.487 -0.481 0.000 1.141 266 N HN 0.450 nan 8.380 nan 0.000 0.459 267 Y N 3.912 124.028 120.300 -0.306 0.000 2.595 267 Y HA 0.378 4.917 4.550 -0.018 0.000 0.336 267 Y C -1.083 174.718 175.900 -0.166 0.000 0.996 267 Y CA -1.072 56.932 58.100 -0.161 0.000 1.260 267 Y CB -0.454 37.951 38.460 -0.091 0.000 1.108 267 Y HN 0.370 nan 8.280 nan 0.000 0.509 268 F N 3.443 123.232 119.950 -0.268 0.000 2.456 268 F HA 0.354 4.870 4.527 -0.018 0.000 0.358 268 F C 1.317 176.829 175.800 -0.481 0.000 1.095 268 F CA 0.548 58.386 58.000 -0.271 0.000 1.216 268 F CB 1.219 40.114 39.000 -0.174 0.000 1.125 268 F HN 0.672 nan 8.300 nan 0.000 0.549 269 G N 1.522 110.220 108.800 -0.170 0.000 2.833 269 G HA2 0.075 4.024 3.960 -0.017 0.000 0.214 269 G HA3 0.075 4.024 3.960 -0.017 0.000 0.214 269 G C 0.277 175.124 174.900 -0.089 0.000 1.075 269 G CA -0.127 44.853 45.100 -0.201 0.000 0.799 269 G HN 0.387 nan 8.290 nan 0.000 0.541 270 E N 0.578 120.752 120.200 -0.044 0.000 2.283 270 E HA 0.502 4.841 4.350 -0.017 0.000 0.267 270 E C 0.971 177.550 176.600 -0.035 0.000 1.045 270 E CA 0.314 56.694 56.400 -0.034 0.000 0.884 270 E CB 1.359 31.044 29.700 -0.024 0.000 1.106 270 E HN 0.374 nan 8.360 nan 0.000 0.408 271 G N 1.589 110.365 108.800 -0.039 0.000 2.641 271 G HA2 -0.276 3.674 3.960 -0.017 0.000 0.254 271 G HA3 -0.276 3.674 3.960 -0.017 0.000 0.254 271 G C 0.248 175.114 174.900 -0.057 0.000 1.315 271 G CA 0.283 45.354 45.100 -0.049 0.000 0.907 271 G HN 0.522 nan 8.290 nan 0.000 0.572 272 E N -1.625 118.534 120.200 -0.067 0.000 2.753 272 E HA 0.401 4.741 4.350 -0.017 0.000 0.218 272 E C -0.362 176.184 176.600 -0.090 0.000 0.956 272 E CA 0.476 56.834 56.400 -0.069 0.000 1.244 272 E CB 1.115 30.785 29.700 -0.051 0.000 1.114 272 E HN 0.630 nan 8.360 nan 0.000 0.530 273 V N 1.862 121.709 119.914 -0.112 0.000 2.711 273 V HA 0.385 4.495 4.120 -0.017 0.000 0.304 273 V C -0.366 175.616 176.094 -0.187 0.000 1.097 273 V CA -0.667 61.551 62.300 -0.137 0.000 0.906 273 V CB 2.265 34.022 31.823 -0.110 0.000 1.015 273 V HN 0.052 nan 8.190 nan 0.000 0.427 274 L N 6.032 127.106 121.223 -0.249 0.000 2.264 274 L HA 0.472 4.802 4.340 -0.017 0.000 0.289 274 L C -2.288 174.422 176.870 -0.267 0.000 1.044 274 L CA -1.584 53.052 54.840 -0.341 0.000 0.807 274 L CB 1.441 43.203 42.059 -0.494 0.000 1.192 274 L HN 0.418 nan 8.230 nan 0.000 0.425 275 P HA 0.067 nan 4.420 nan 0.000 0.267 275 P C -0.909 176.267 177.300 -0.208 0.000 1.209 275 P CA -0.053 62.940 63.100 -0.179 0.000 0.763 275 P CB 0.743 32.365 31.700 -0.130 0.000 0.816 276 V N 6.337 126.116 119.914 -0.225 0.000 2.385 276 V HA 0.230 4.339 4.120 -0.017 0.000 0.277 276 V C -1.978 174.001 176.094 -0.193 0.000 1.012 276 V CA -1.630 60.485 62.300 -0.307 0.000 0.832 276 V CB 1.319 32.826 31.823 -0.526 0.000 1.028 276 V HN 0.582 nan 8.190 nan 0.000 0.436 277 P HA 0.066 nan 4.420 nan 0.000 0.261 277 P C 0.740 178.090 177.300 0.084 0.000 1.203 277 P CA -0.179 62.918 63.100 -0.005 0.000 0.767 277 P CB 0.606 32.315 31.700 0.015 0.000 0.785 278 R N 2.243 122.794 120.500 0.086 0.000 2.148 278 R HA -0.076 4.253 4.340 -0.017 0.000 0.223 278 R C 1.696 178.084 176.300 0.146 0.000 1.088 278 R CA 0.403 56.599 56.100 0.160 0.000 0.985 278 R CB -0.710 29.653 30.300 0.104 0.000 0.880 278 R HN 0.262 nan 8.270 nan 0.000 0.451 279 L N 2.194 123.476 121.223 0.097 0.000 2.007 279 L HA -0.093 4.237 4.340 -0.017 0.000 0.205 279 L C 1.972 178.894 176.870 0.087 0.000 1.073 279 L CA 1.793 56.676 54.840 0.073 0.000 0.744 279 L CB -0.320 41.768 42.059 0.048 0.000 0.898 279 L HN 0.242 nan 8.230 nan 0.000 0.435 280 E N -1.928 118.334 120.200 0.104 0.000 2.511 280 E HA -0.230 4.109 4.350 -0.017 0.000 0.196 280 E C 1.012 177.722 176.600 0.184 0.000 1.066 280 E CA 0.314 56.781 56.400 0.112 0.000 0.871 280 E CB -0.570 29.187 29.700 0.095 0.000 0.863 280 E HN 0.600 nan 8.360 nan 0.000 0.520 281 W N 1.826 123.124 121.300 -0.004 0.000 3.151 281 W HA 0.403 5.051 4.660 -0.019 0.000 0.424 281 W C 0.884 177.398 176.519 -0.007 0.000 1.012 281 W CA -0.124 57.217 57.345 -0.007 0.000 2.018 281 W CB -0.031 29.419 29.460 -0.016 0.000 1.087 281 W HN 0.203 nan 8.180 nan 0.000 0.740 282 G N 1.137 109.930 108.800 -0.011 0.000 2.321 282 G HA2 -0.364 3.586 3.960 -0.017 0.000 0.287 282 G HA3 -0.364 3.586 3.960 -0.017 0.000 0.287 282 G C 0.824 175.679 174.900 -0.075 0.000 1.018 282 G CA 0.119 45.169 45.100 -0.082 0.000 0.855 282 G HN 0.645 nan 8.290 nan 0.000 0.507 283 C N -2.282 117.032 119.300 0.024 0.000 4.331 283 C HA 0.014 4.463 4.460 -0.017 0.000 0.293 283 C C 2.252 177.255 174.990 0.022 0.000 1.436 283 C CA 1.578 60.625 59.018 0.049 0.000 1.993 283 C CB -1.664 26.085 27.740 0.014 0.000 1.266 283 C HN 2.751 nan 8.230 nan 0.000 0.795 284 G N -1.368 107.400 108.800 -0.054 0.000 2.140 284 G HA2 -0.244 3.706 3.960 -0.017 0.000 0.211 284 G HA3 -0.244 3.706 3.960 -0.017 0.000 0.211 284 G C 0.094 174.659 174.900 -0.558 0.000 1.013 284 G CA 0.438 45.333 45.100 -0.340 0.000 0.705 284 G HN 0.716 nan 8.290 nan 0.000 0.508 285 M N -0.937 118.348 119.600 -0.525 0.000 2.215 285 M HA 0.355 4.824 4.480 -0.017 0.000 0.391 285 M C 1.699 177.798 176.300 -0.334 0.000 0.914 285 M CA 0.576 55.632 55.300 -0.407 0.000 1.035 285 M CB 0.961 33.440 32.600 -0.201 0.000 1.944 285 M HN 0.475 nan 8.290 nan 0.000 0.656 286 A N -0.572 122.002 122.820 -0.411 0.000 2.261 286 A HA 0.043 4.352 4.320 -0.017 0.000 0.208 286 A C 0.490 178.009 177.584 -0.109 0.000 1.223 286 A CA 0.331 52.246 52.037 -0.203 0.000 0.833 286 A CB -0.964 17.929 19.000 -0.179 0.000 0.830 286 A HN 0.652 nan 8.150 nan 0.000 0.483 287 H N -0.777 118.107 119.070 -0.309 0.000 2.690 287 H HA -0.129 4.416 4.556 -0.018 0.000 0.309 287 H C -0.436 174.826 175.328 -0.110 0.000 1.138 287 H CA 1.348 57.284 56.048 -0.187 0.000 1.142 287 H CB -1.191 28.505 29.762 -0.110 0.000 1.410 287 H HN 0.622 nan 8.280 nan 0.000 0.409 288 K N 1.669 122.020 120.400 -0.081 0.000 2.229 288 K HA 0.161 4.471 4.320 -0.017 0.000 0.247 288 K C 0.302 177.071 176.600 0.283 0.000 1.117 288 K CA -0.189 56.173 56.287 0.125 0.000 1.036 288 K CB 0.757 33.389 32.500 0.221 0.000 1.654 288 K HN 0.059 nan 8.250 nan 0.000 0.405 289 T N 2.987 117.649 114.554 0.181 0.000 2.908 289 T HA 0.076 4.415 4.350 -0.017 0.000 0.301 289 T C 0.516 175.325 174.700 0.181 0.000 1.019 289 T CA 0.293 62.503 62.100 0.184 0.000 1.152 289 T CB 0.299 69.237 68.868 0.116 0.000 0.966 289 T HN 0.320 nan 8.240 nan 0.000 0.540 290 I N 3.887 124.559 120.570 0.170 0.000 2.362 290 I HA 0.384 4.543 4.170 -0.017 0.000 0.289 290 I C 0.336 176.495 176.117 0.069 0.000 0.994 290 I CA -0.685 60.671 61.300 0.093 0.000 1.158 290 I CB 1.295 39.305 38.000 0.017 0.000 1.315 290 I HN 0.394 nan 8.210 nan 0.000 0.451 291 K N 4.101 124.542 120.400 0.067 0.000 2.267 291 K HA 0.843 5.153 4.320 -0.017 0.000 0.246 291 K C -0.346 176.305 176.600 0.085 0.000 0.954 291 K CA -0.925 55.404 56.287 0.070 0.000 0.824 291 K CB 2.568 35.105 32.500 0.062 0.000 1.167 291 K HN 0.790 nan 8.250 nan 0.000 0.431 292 G N 0.433 109.297 108.800 0.107 0.000 2.152 292 G HA2 0.525 4.475 3.960 -0.017 0.000 0.290 292 G HA3 0.525 4.475 3.960 -0.017 0.000 0.290 292 G C -1.091 173.915 174.900 0.176 0.000 1.307 292 G CA -0.544 44.641 45.100 0.141 0.000 1.289 292 G HN 0.694 nan 8.290 nan 0.000 0.612 293 G N 0.533 109.471 108.800 0.230 0.000 2.660 293 G HA2 0.684 4.633 3.960 -0.017 0.000 0.294 293 G HA3 0.684 4.633 3.960 -0.017 0.000 0.294 293 G C -1.060 173.942 174.900 0.170 0.000 1.369 293 G CA -0.893 44.368 45.100 0.267 0.000 0.912 293 G HN 0.985 nan 8.290 nan 0.000 0.479 294 L N 1.522 122.780 121.223 0.058 0.000 2.439 294 L HA 0.482 4.812 4.340 -0.017 0.000 0.269 294 L C 1.275 177.989 176.870 -0.260 0.000 1.179 294 L CA -0.922 53.845 54.840 -0.121 0.000 0.828 294 L CB 0.381 42.302 42.059 -0.229 0.000 1.106 294 L HN 0.806 nan 8.230 nan 0.000 0.467 295 C N 4.477 123.624 119.300 -0.256 0.000 2.676 295 C HA 0.484 4.934 4.460 -0.017 0.000 0.416 295 C C -2.034 172.795 174.990 -0.267 0.000 1.299 295 C CA -1.455 57.389 59.018 -0.290 0.000 2.048 295 C CB -0.356 27.291 27.740 -0.156 0.000 2.713 295 C HN 0.761 nan 8.230 nan 0.000 0.624 296 P HA 0.499 nan 4.420 nan 0.000 0.275 296 P C 0.298 177.699 177.300 0.169 0.000 1.228 296 P CA 0.703 63.851 63.100 0.080 0.000 0.786 296 P CB 0.859 32.647 31.700 0.147 0.000 0.927 297 G N -0.529 108.496 108.800 0.374 0.000 3.243 297 G HA2 0.729 4.679 3.960 -0.017 0.000 0.248 297 G HA3 0.729 4.679 3.960 -0.017 0.000 0.248 297 G C -0.342 174.650 174.900 0.152 0.000 1.267 297 G CA -0.622 44.580 45.100 0.169 0.000 0.906 297 G HN 0.792 nan 8.290 nan 0.000 0.592 298 G N -1.406 107.502 108.800 0.180 0.000 2.699 298 G HA2 -0.046 3.904 3.960 -0.017 0.000 0.686 298 G HA3 -0.046 3.904 3.960 -0.017 0.000 0.686 298 G C 0.715 175.675 174.900 0.101 0.000 1.301 298 G CA 0.609 45.866 45.100 0.263 0.000 0.816 298 G HN 0.902 nan 8.290 nan 0.000 0.595 299 R N 0.126 120.647 120.500 0.035 0.000 2.097 299 R HA -0.109 4.220 4.340 -0.017 0.000 0.236 299 R C 2.770 179.071 176.300 0.002 0.000 1.135 299 R CA 2.429 58.533 56.100 0.006 0.000 0.934 299 R CB -0.404 29.889 30.300 -0.012 0.000 0.846 299 R HN 0.793 nan 8.270 nan 0.000 0.431 300 L N 1.249 122.446 121.223 -0.045 0.000 2.013 300 L HA -0.201 4.128 4.340 -0.017 0.000 0.212 300 L C 2.552 179.440 176.870 0.028 0.000 1.073 300 L CA 2.081 56.909 54.840 -0.020 0.000 0.753 300 L CB -0.716 41.308 42.059 -0.058 0.000 0.890 300 L HN 0.170 nan 8.230 nan 0.000 0.432 301 R N -0.817 119.708 120.500 0.041 0.000 2.096 301 R HA -0.187 4.143 4.340 -0.017 0.000 0.240 301 R C 2.077 178.421 176.300 0.074 0.000 1.139 301 R CA 2.146 58.292 56.100 0.077 0.000 0.952 301 R CB -0.485 29.872 30.300 0.094 0.000 0.854 301 R HN 0.334 nan 8.270 nan 0.000 0.436 302 M N 0.586 120.222 119.600 0.060 0.000 2.117 302 M HA -0.105 4.365 4.480 -0.017 0.000 0.262 302 M C 1.918 178.254 176.300 0.061 0.000 1.065 302 M CA 1.717 57.049 55.300 0.054 0.000 1.114 302 M CB -1.036 31.593 32.600 0.047 0.000 1.361 302 M HN 0.255 nan 8.290 nan 0.000 0.408 303 E N -0.449 119.787 120.200 0.059 0.000 2.110 303 E HA -0.197 4.142 4.350 -0.017 0.000 0.193 303 E C 2.215 178.862 176.600 0.079 0.000 0.988 303 E CA 0.902 57.339 56.400 0.062 0.000 0.804 303 E CB -0.145 29.586 29.700 0.052 0.000 0.745 303 E HN 0.289 nan 8.360 nan 0.000 0.458 304 R N 0.971 121.525 120.500 0.090 0.000 2.082 304 R HA -0.098 4.232 4.340 -0.017 0.000 0.234 304 R C 2.361 178.752 176.300 0.152 0.000 1.136 304 R CA 1.244 57.416 56.100 0.120 0.000 0.935 304 R CB -0.687 29.687 30.300 0.124 0.000 0.842 304 R HN 0.161 nan 8.270 nan 0.000 0.430 305 L N -0.001 121.309 121.223 0.144 0.000 2.079 305 L HA -0.173 4.157 4.340 -0.017 0.000 0.210 305 L C 2.298 179.248 176.870 0.133 0.000 1.081 305 L CA 1.282 56.214 54.840 0.153 0.000 0.752 305 L CB -0.576 41.520 42.059 0.061 0.000 0.896 305 L HN 0.227 nan 8.230 nan 0.000 0.433 306 I N -0.077 120.554 120.570 0.102 0.000 2.335 306 I HA -0.299 3.860 4.170 -0.017 0.000 0.251 306 I C 2.117 178.304 176.117 0.116 0.000 1.129 306 I CA 1.233 62.589 61.300 0.092 0.000 1.402 306 I CB -0.364 37.673 38.000 0.061 0.000 1.069 306 I HN 0.309 nan 8.210 nan 0.000 0.424 307 D N 0.689 121.171 120.400 0.138 0.000 2.149 307 D HA -0.076 4.553 4.640 -0.017 0.000 0.201 307 D C 2.393 178.871 176.300 0.297 0.000 0.972 307 D CA 0.980 55.099 54.000 0.198 0.000 0.835 307 D CB -0.033 40.949 40.800 0.304 0.000 0.966 307 D HN 0.303 nan 8.370 nan 0.000 0.476 308 L N 0.599 121.982 121.223 0.267 0.000 2.127 308 L HA -0.162 4.168 4.340 -0.017 0.000 0.211 308 L C 2.438 179.448 176.870 0.234 0.000 1.089 308 L CA 0.699 55.703 54.840 0.273 0.000 0.757 308 L CB -0.147 42.092 42.059 0.300 0.000 0.899 308 L HN -0.042 nan 8.230 nan 0.000 0.434 309 V N -1.271 118.758 119.914 0.193 0.000 2.446 309 V HA -0.237 3.873 4.120 -0.017 0.000 0.244 309 V C 2.101 178.260 176.094 0.109 0.000 1.039 309 V CA 1.240 63.629 62.300 0.149 0.000 1.045 309 V CB -0.503 31.394 31.823 0.124 0.000 0.681 309 V HN 0.294 nan 8.190 nan 0.000 0.459 310 F N 0.368 120.272 119.950 -0.076 0.000 2.202 310 F HA -0.178 4.338 4.527 -0.019 0.000 0.301 310 F C 1.605 177.233 175.800 -0.288 0.000 1.082 310 F CA 1.475 59.332 58.000 -0.238 0.000 1.313 310 F CB -0.084 38.655 39.000 -0.434 0.000 1.024 310 F HN 0.235 nan 8.300 nan 0.000 0.495 311 Y N 0.706 121.075 120.300 0.116 0.000 2.746 311 Y HA 0.268 4.807 4.550 -0.018 0.000 0.312 311 Y C 0.582 176.487 175.900 0.009 0.000 1.117 311 Y CA -1.007 57.109 58.100 0.028 0.000 1.324 311 Y CB -0.825 37.707 38.460 0.120 0.000 1.173 311 Y HN -0.114 nan 8.280 nan 0.000 0.529 312 K N -0.823 119.625 120.400 0.080 0.000 3.003 312 K HA -0.297 4.013 4.320 -0.017 0.000 0.257 312 K C 1.245 177.910 176.600 0.109 0.000 0.958 312 K CA 0.481 56.813 56.287 0.075 0.000 0.707 312 K CB -1.047 31.474 32.500 0.036 0.000 1.279 312 K HN 0.276 nan 8.250 nan 0.000 0.479 313 R N -0.058 120.532 120.500 0.149 0.000 2.119 313 R HA 0.082 4.412 4.340 -0.017 0.000 0.222 313 R C 0.467 176.849 176.300 0.137 0.000 1.088 313 R CA 1.211 57.392 56.100 0.135 0.000 0.984 313 R CB 0.609 31.007 30.300 0.163 0.000 0.884 313 R HN 0.315 nan 8.270 nan 0.000 0.447 314 V N -2.723 117.298 119.914 0.178 0.000 3.077 314 V HA 0.454 4.564 4.120 -0.017 0.000 0.299 314 V C -1.970 174.266 176.094 0.237 0.000 1.276 314 V CA -1.332 61.105 62.300 0.229 0.000 0.993 314 V CB 2.290 34.301 31.823 0.314 0.000 1.076 314 V HN -0.022 nan 8.190 nan 0.000 0.434 315 D N 3.271 123.861 120.400 0.316 0.000 2.469 315 D HA 0.653 5.282 4.640 -0.017 0.000 0.251 315 D C -2.181 174.347 176.300 0.379 0.000 1.173 315 D CA -1.852 52.319 54.000 0.286 0.000 0.882 315 D CB 2.652 43.600 40.800 0.247 0.000 1.129 315 D HN 0.386 nan 8.370 nan 0.000 0.549 316 P HA -0.003 nan 4.420 nan 0.000 0.239 316 P C 0.995 178.396 177.300 0.168 0.000 1.184 316 P CA 0.321 63.538 63.100 0.195 0.000 0.760 316 P CB 0.369 32.108 31.700 0.066 0.000 0.884 317 S N 0.437 116.218 115.700 0.135 0.000 2.374 317 S HA -0.205 4.255 4.470 -0.017 0.000 0.227 317 S C 1.674 176.286 174.600 0.020 0.000 1.037 317 S CA 1.545 59.775 58.200 0.050 0.000 1.024 317 S CB -0.586 62.624 63.200 0.017 0.000 0.861 317 S HN 0.185 nan 8.310 nan 0.000 0.456 318 K N 1.441 121.859 120.400 0.030 0.000 2.360 318 K HA 0.098 4.407 4.320 -0.017 0.000 0.201 318 K C 1.607 178.245 176.600 0.064 0.000 1.046 318 K CA 0.594 56.846 56.287 -0.059 0.000 0.945 318 K CB -0.514 31.809 32.500 -0.294 0.000 0.750 318 K HN 0.380 nan 8.250 nan 0.000 0.464 319 L N -0.138 121.172 121.223 0.144 0.000 2.240 319 L HA -0.004 4.326 4.340 -0.017 0.000 0.211 319 L C 0.274 177.157 176.870 0.022 0.000 1.106 319 L CA 0.135 55.034 54.840 0.100 0.000 0.793 319 L CB -0.084 42.022 42.059 0.079 0.000 0.927 319 L HN -0.164 nan 8.230 nan 0.000 0.446 320 V N 0.633 120.543 119.914 -0.007 0.000 2.455 320 V HA 0.047 4.157 4.120 -0.017 0.000 0.273 320 V C 1.210 177.246 176.094 -0.097 0.000 1.045 320 V CA 0.571 62.842 62.300 -0.049 0.000 0.976 320 V CB 0.976 32.766 31.823 -0.056 0.000 0.993 320 V HN 0.397 nan 8.190 nan 0.000 0.475 321 T N 0.530 115.005 114.554 -0.133 0.000 2.955 321 T HA 0.240 4.580 4.350 -0.017 0.000 0.251 321 T C 0.379 174.776 174.700 -0.506 0.000 1.002 321 T CA 0.098 62.030 62.100 -0.280 0.000 0.970 321 T CB 0.085 68.786 68.868 -0.279 0.000 1.091 321 T HN 0.636 nan 8.240 nan 0.000 0.495 322 H N -0.062 118.885 119.070 -0.206 0.000 2.637 322 H HA 0.778 5.324 4.556 -0.017 0.000 0.363 322 H C -1.315 173.700 175.328 -0.522 0.000 1.131 322 H CA -0.766 55.064 56.048 -0.362 0.000 1.183 322 H CB 2.336 31.805 29.762 -0.487 0.000 1.637 322 H HN 0.037 nan 8.280 nan 0.000 0.531 323 V N 3.765 123.418 119.914 -0.435 0.000 2.686 323 V HA 0.396 4.505 4.120 -0.017 0.000 0.306 323 V C -1.164 174.774 176.094 -0.260 0.000 1.065 323 V CA -0.708 61.376 62.300 -0.360 0.000 0.894 323 V CB 1.070 32.810 31.823 -0.138 0.000 1.004 323 V HN 0.510 nan 8.190 nan 0.000 0.424 324 F N 2.425 122.370 119.950 -0.009 0.000 2.654 324 F HA 0.750 5.267 4.527 -0.015 0.000 0.334 324 F C 0.322 176.099 175.800 -0.038 0.000 1.078 324 F CA -1.534 56.451 58.000 -0.024 0.000 0.986 324 F CB 1.794 40.769 39.000 -0.041 0.000 1.362 324 F HN 0.234 nan 8.300 nan 0.000 0.498 325 R N -0.449 120.158 120.500 0.180 0.000 2.803 325 R HA 0.655 4.984 4.340 -0.017 0.000 0.276 325 R C -0.530 175.795 176.300 0.042 0.000 0.978 325 R CA -0.688 55.453 56.100 0.070 0.000 0.939 325 R CB 1.955 32.286 30.300 0.051 0.000 1.179 325 R HN 0.931 nan 8.270 nan 0.000 0.472 326 G N 1.258 110.064 108.800 0.010 0.000 2.750 326 G HA2 -0.276 3.674 3.960 -0.017 0.000 0.686 326 G HA3 -0.276 3.674 3.960 -0.017 0.000 0.686 326 G C 0.203 175.132 174.900 0.047 0.000 1.395 326 G CA -0.508 44.620 45.100 0.047 0.000 0.918 326 G HN 0.533 nan 8.290 nan 0.000 0.594 327 F N 0.650 120.603 119.950 0.004 0.000 2.087 327 F HA -0.158 4.359 4.527 -0.016 0.000 0.299 327 F C 2.672 178.583 175.800 0.186 0.000 1.100 327 F CA 2.193 60.258 58.000 0.108 0.000 1.226 327 F CB -0.314 38.692 39.000 0.010 0.000 0.983 327 F HN 0.582 nan 8.300 nan 0.000 0.479 328 D N -0.014 120.487 120.400 0.170 0.000 2.191 328 D HA -0.247 4.383 4.640 -0.017 0.000 0.195 328 D C 1.538 177.930 176.300 0.153 0.000 1.003 328 D CA 1.667 55.736 54.000 0.114 0.000 0.867 328 D CB -0.782 40.000 40.800 -0.030 0.000 0.926 328 D HN 0.523 nan 8.370 nan 0.000 0.450 329 N N 0.058 118.794 118.700 0.060 0.000 2.515 329 N HA 0.032 4.761 4.740 -0.017 0.000 0.185 329 N C 1.861 177.334 175.510 -0.063 0.000 1.109 329 N CA -0.202 52.833 53.050 -0.026 0.000 0.903 329 N CB 0.231 38.725 38.487 0.012 0.000 0.969 329 N HN 0.189 nan 8.380 nan 0.000 0.450 330 I N 1.099 121.590 120.570 -0.132 0.000 2.361 330 I HA -0.250 3.910 4.170 -0.017 0.000 0.251 330 I C 2.508 178.197 176.117 -0.714 0.000 1.133 330 I CA 1.195 62.199 61.300 -0.494 0.000 1.413 330 I CB -0.133 37.467 38.000 -0.667 0.000 1.073 330 I HN 0.262 nan 8.210 nan 0.000 0.424 331 E N 1.484 121.263 120.200 -0.702 0.000 2.076 331 E HA -0.241 4.099 4.350 -0.017 0.000 0.190 331 E C 2.247 178.701 176.600 -0.243 0.000 0.979 331 E CA 0.907 56.797 56.400 -0.850 0.000 0.807 331 E CB 0.101 29.455 29.700 -0.576 0.000 0.761 331 E HN 0.297 nan 8.360 nan 0.000 0.454 332 K N 0.156 120.462 120.400 -0.156 0.000 2.057 332 K HA -0.119 4.191 4.320 -0.017 0.000 0.207 332 K C 2.054 178.643 176.600 -0.018 0.000 1.049 332 K CA 1.150 57.367 56.287 -0.117 0.000 0.931 332 K CB -0.171 32.166 32.500 -0.272 0.000 0.714 332 K HN 0.159 nan 8.250 nan 0.000 0.440 333 A N 0.758 123.623 122.820 0.076 0.000 1.933 333 A HA -0.169 4.140 4.320 -0.017 0.000 0.218 333 A C 1.963 179.584 177.584 0.062 0.000 1.175 333 A CA 1.300 53.439 52.037 0.171 0.000 0.628 333 A CB -0.782 18.299 19.000 0.136 0.000 0.814 333 A HN 0.504 nan 8.150 nan 0.000 0.444 334 F N 0.387 120.256 119.950 -0.134 0.000 2.046 334 F HA -0.226 4.290 4.527 -0.018 0.000 0.297 334 F C 2.297 178.097 175.800 -0.001 0.000 1.123 334 F CA 2.158 60.132 58.000 -0.043 0.000 1.199 334 F CB -0.317 38.664 39.000 -0.031 0.000 0.972 334 F HN 0.105 nan 8.300 nan 0.000 0.474 335 M N -0.179 119.376 119.600 -0.075 0.000 2.108 335 M HA -0.196 4.274 4.480 -0.017 0.000 0.261 335 M C 2.299 178.470 176.300 -0.214 0.000 1.066 335 M CA 1.262 56.444 55.300 -0.195 0.000 1.107 335 M CB -1.697 30.881 32.600 -0.037 0.000 1.356 335 M HN 0.352 nan 8.290 nan 0.000 0.406 336 L N 0.331 121.474 121.223 -0.133 0.000 2.189 336 L HA -0.183 4.146 4.340 -0.017 0.000 0.214 336 L C 2.171 178.945 176.870 -0.161 0.000 1.097 336 L CA 1.596 56.356 54.840 -0.133 0.000 0.764 336 L CB -0.453 41.542 42.059 -0.107 0.000 0.900 336 L HN 0.233 nan 8.230 nan 0.000 0.436 337 M N -1.313 118.164 119.600 -0.205 0.000 2.419 337 M HA -0.123 4.346 4.480 -0.017 0.000 0.264 337 M C 2.139 178.296 176.300 -0.238 0.000 1.082 337 M CA 1.070 56.248 55.300 -0.204 0.000 1.119 337 M CB -0.628 31.842 32.600 -0.217 0.000 1.398 337 M HN 0.313 nan 8.290 nan 0.000 0.453 338 K N 1.001 121.204 120.400 -0.328 0.000 2.116 338 K HA -0.094 4.215 4.320 -0.017 0.000 0.203 338 K C -0.088 176.389 176.600 -0.204 0.000 1.052 338 K CA 1.091 57.184 56.287 -0.324 0.000 0.952 338 K CB 0.237 32.441 32.500 -0.493 0.000 0.729 338 K HN 0.305 nan 8.250 nan 0.000 0.446 339 D N 1.230 121.529 120.400 -0.169 0.000 2.551 339 D HA 0.072 4.701 4.640 -0.017 0.000 0.294 339 D C -1.144 175.109 176.300 -0.077 0.000 1.201 339 D CA -0.412 53.524 54.000 -0.108 0.000 0.941 339 D CB 0.524 41.264 40.800 -0.099 0.000 0.995 339 D HN -0.048 nan 8.370 nan 0.000 0.502 340 K N 2.076 122.439 120.400 -0.061 0.000 2.320 340 K HA 0.060 4.370 4.320 -0.017 0.000 0.273 340 K C -2.154 174.442 176.600 -0.008 0.000 1.146 340 K CA -0.689 55.578 56.287 -0.033 0.000 1.144 340 K CB -0.140 32.350 32.500 -0.016 0.000 0.878 340 K HN 0.221 nan 8.250 nan 0.000 0.458 341 P HA -0.033 nan 4.420 nan 0.000 0.269 341 P C 0.370 177.696 177.300 0.042 0.000 1.217 341 P CA -0.289 62.827 63.100 0.026 0.000 0.783 341 P CB 0.622 32.353 31.700 0.052 0.000 0.898 342 K N 1.476 121.898 120.400 0.036 0.000 2.515 342 K HA -0.090 4.220 4.320 -0.017 0.000 0.196 342 K C 0.818 177.439 176.600 0.035 0.000 1.038 342 K CA 1.130 57.435 56.287 0.030 0.000 0.967 342 K CB -0.422 32.089 32.500 0.019 0.000 0.780 342 K HN 0.613 nan 8.250 nan 0.000 0.483 343 D N -0.473 119.963 120.400 0.059 0.000 2.398 343 D HA -0.024 4.605 4.640 -0.017 0.000 0.210 343 D C 0.375 176.720 176.300 0.074 0.000 1.094 343 D CA -0.345 53.680 54.000 0.042 0.000 0.839 343 D CB -0.040 40.780 40.800 0.033 0.000 0.963 343 D HN -0.039 nan 8.370 nan 0.000 0.506 344 L N 0.792 122.110 121.223 0.159 0.000 2.307 344 L HA 0.403 4.732 4.340 -0.017 0.000 0.282 344 L C 0.310 177.237 176.870 0.095 0.000 1.051 344 L CA -0.332 54.643 54.840 0.224 0.000 0.804 344 L CB 1.343 43.519 42.059 0.195 0.000 1.197 344 L HN -0.111 nan 8.230 nan 0.000 0.431 345 I N 1.531 122.149 120.570 0.080 0.000 3.664 345 I HA 0.308 4.467 4.170 -0.017 0.000 0.251 345 I C -0.323 175.814 176.117 0.033 0.000 1.134 345 I CA -0.317 61.009 61.300 0.043 0.000 1.520 345 I CB 0.371 38.392 38.000 0.035 0.000 1.638 345 I HN 0.438 nan 8.210 nan 0.000 0.431 346 K N 2.456 122.878 120.400 0.035 0.000 2.601 346 K HA 0.400 4.710 4.320 -0.017 0.000 0.249 346 K C -2.807 173.796 176.600 0.005 0.000 0.966 346 K CA -2.080 54.213 56.287 0.011 0.000 0.827 346 K CB 2.043 34.541 32.500 -0.005 0.000 1.178 346 K HN -0.160 nan 8.250 nan 0.000 0.437 347 P HA 0.376 nan 4.420 nan 0.000 0.284 347 P C -1.009 176.210 177.300 -0.134 0.000 1.258 347 P CA -0.701 62.333 63.100 -0.110 0.000 0.824 347 P CB 1.557 33.158 31.700 -0.164 0.000 1.038 348 V N 0.130 119.914 119.914 -0.216 0.000 2.888 348 V HA 0.551 4.661 4.120 -0.017 0.000 0.309 348 V C -1.040 174.949 176.094 -0.175 0.000 1.114 348 V CA -1.072 61.142 62.300 -0.142 0.000 0.940 348 V CB 1.889 33.656 31.823 -0.093 0.000 1.021 348 V HN 0.369 nan 8.190 nan 0.000 0.426 349 V N 6.306 126.161 119.914 -0.099 0.000 2.313 349 V HA 0.537 4.646 4.120 -0.017 0.000 0.278 349 V C -0.078 175.976 176.094 -0.066 0.000 1.017 349 V CA -0.534 61.733 62.300 -0.056 0.000 0.823 349 V CB 0.865 32.661 31.823 -0.045 0.000 1.010 349 V HN 0.841 nan 8.190 nan 0.000 0.443 350 I N 6.620 127.164 120.570 -0.044 0.000 2.815 350 I HA 0.080 4.240 4.170 -0.017 0.000 0.291 350 I C 0.213 176.289 176.117 -0.069 0.000 1.209 350 I CA 0.195 61.470 61.300 -0.042 0.000 1.431 350 I CB 0.988 38.977 38.000 -0.018 0.000 1.351 350 I HN 0.522 nan 8.210 nan 0.000 0.585 351 L N 6.810 127.977 121.223 -0.093 0.000 2.506 351 L HA 0.463 4.793 4.340 -0.017 0.000 0.247 351 L C 0.604 177.440 176.870 -0.056 0.000 1.141 351 L CA -0.291 54.453 54.840 -0.159 0.000 0.973 351 L CB 0.182 42.065 42.059 -0.293 0.000 1.319 351 L HN 0.732 nan 8.230 nan 0.000 0.455 352 A N 0.000 122.813 122.820 -0.012 0.000 2.254 352 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 352 A CA 0.000 52.043 52.037 0.010 0.000 0.836 352 A CB 0.000 19.011 19.000 0.018 0.000 0.831 352 A HN 0.000 nan 8.150 nan 0.000 0.486