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 1pn4_1_B DATA FIRST_RESID 5 DATA SEQUENCE PVWRFDDRDV ILYNIALGAT TKQLKYVYEN DSDFQVIPTF GHLITFNSGK DATA SEQUENCE SQNSFAKLLR NFNPMLLLHG EHYLKVHSWP PPTEGEIKTT FEPIATTPKG DATA SEQUENCE TNVVIVHGSK SVDNKSGELI YSNEATYFIR NCQADNKVYA DRPAFATNQF DATA SEQUENCE LAPKRAPDYQ VDVPVSEDLA ALYRLSGDRN PLQIDPNFAK GAKFPKPILH DATA SEQUENCE GMCTYGLSAK ALIDKFGMFN EIKARFTGIV FPGETLRVLA WKESDDTIVF DATA SEQUENCE QTHVVDRGTI AINNAAIKLV GD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.391 177.300 0.151 0.000 1.155 5 P CA 0.000 63.181 63.100 0.135 0.000 0.800 5 P CB 0.000 31.793 31.700 0.155 0.000 0.726 6 V N 1.395 121.399 119.914 0.150 0.000 2.328 6 V HA 0.320 4.441 4.120 0.000 0.000 0.278 6 V C -0.326 175.930 176.094 0.269 0.000 1.021 6 V CA -0.459 61.948 62.300 0.179 0.000 0.838 6 V CB 1.578 33.474 31.823 0.121 0.000 0.999 6 V HN 0.361 nan 8.190 nan 0.000 0.447 7 W N 6.937 128.300 121.300 0.106 0.000 2.437 7 W HA 0.450 5.110 4.660 0.000 0.000 0.312 7 W C 0.287 176.942 176.519 0.226 0.000 1.242 7 W CA -1.293 56.138 57.345 0.143 0.000 1.340 7 W CB 0.290 29.820 29.460 0.116 0.000 1.327 7 W HN 0.461 nan 8.180 nan 0.000 0.476 8 R N 6.647 127.308 120.500 0.268 0.000 2.265 8 R HA 0.499 4.839 4.340 0.000 0.000 0.319 8 R C -0.794 175.468 176.300 -0.064 0.000 1.006 8 R CA -0.422 55.674 56.100 -0.008 0.000 0.880 8 R CB 0.681 30.992 30.300 0.018 0.000 1.077 8 R HN 0.383 nan 8.270 nan 0.000 0.454 9 F N -0.114 119.619 119.950 -0.362 0.000 2.643 9 F HA 0.665 5.192 4.527 0.000 0.000 0.314 9 F C -1.083 174.633 175.800 -0.139 0.000 1.096 9 F CA -1.248 56.573 58.000 -0.300 0.000 0.953 9 F CB 1.610 40.178 39.000 -0.720 0.000 1.345 9 F HN 0.477 nan 8.300 nan 0.000 0.468 10 D N -0.344 120.122 120.400 0.110 0.000 2.921 10 D HA 0.186 4.826 4.640 0.000 0.000 0.329 10 D C -0.041 176.356 176.300 0.161 0.000 1.293 10 D CA 0.057 54.079 54.000 0.036 0.000 0.964 10 D CB 0.371 41.146 40.800 -0.041 0.000 1.435 10 D HN 0.594 nan 8.370 nan 0.000 0.548 11 D N -0.393 120.082 120.400 0.125 0.000 2.144 11 D HA -0.204 4.436 4.640 0.000 0.000 0.199 11 D C 1.855 178.271 176.300 0.194 0.000 0.984 11 D CA 1.198 55.326 54.000 0.213 0.000 0.834 11 D CB 0.005 40.824 40.800 0.031 0.000 0.955 11 D HN 0.318 nan 8.370 nan 0.000 0.465 12 R N 0.644 121.222 120.500 0.130 0.000 2.083 12 R HA -0.179 4.161 4.340 0.000 0.000 0.237 12 R C 1.307 177.717 176.300 0.182 0.000 1.137 12 R CA 1.975 58.155 56.100 0.134 0.000 0.951 12 R CB -0.286 30.076 30.300 0.104 0.000 0.851 12 R HN 0.272 nan 8.270 nan 0.000 0.434 13 D N -0.108 120.433 120.400 0.235 0.000 2.117 13 D HA -0.134 4.506 4.640 0.000 0.000 0.197 13 D C 2.008 178.488 176.300 0.300 0.000 0.987 13 D CA 1.234 55.438 54.000 0.339 0.000 0.829 13 D CB -0.146 40.964 40.800 0.517 0.000 0.961 13 D HN 0.121 nan 8.370 nan 0.000 0.460 14 V N 1.722 121.688 119.914 0.086 0.000 2.233 14 V HA -0.252 3.868 4.120 0.000 0.000 0.247 14 V C 2.601 178.728 176.094 0.056 0.000 1.050 14 V CA 1.391 63.568 62.300 -0.206 0.000 1.010 14 V CB -0.410 31.300 31.823 -0.190 0.000 0.637 14 V HN 0.156 nan 8.190 nan 0.000 0.444 15 I N -0.728 119.957 120.570 0.191 0.000 2.252 15 I HA -0.222 3.948 4.170 0.000 0.000 0.245 15 I C 2.388 178.604 176.117 0.164 0.000 1.102 15 I CA 1.168 62.595 61.300 0.211 0.000 1.385 15 I CB -0.427 37.712 38.000 0.231 0.000 1.064 15 I HN 0.308 nan 8.210 nan 0.000 0.414 16 L N 0.317 121.642 121.223 0.170 0.000 2.043 16 L HA -0.293 4.047 4.340 0.000 0.000 0.212 16 L C 2.453 179.427 176.870 0.174 0.000 1.075 16 L CA 2.044 56.975 54.840 0.152 0.000 0.752 16 L CB -0.975 41.175 42.059 0.152 0.000 0.891 16 L HN 0.262 nan 8.230 nan 0.000 0.432 17 Y N 0.188 120.545 120.300 0.095 0.000 2.184 17 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 17 Y C 2.448 178.394 175.900 0.076 0.000 1.129 17 Y CA 1.867 60.033 58.100 0.110 0.000 1.144 17 Y CB -0.368 38.240 38.460 0.247 0.000 0.995 17 Y HN 0.316 nan 8.280 nan 0.000 0.513 18 N N 0.747 119.463 118.700 0.026 0.000 2.061 18 N HA -0.225 4.515 4.740 0.000 0.000 0.193 18 N C 1.962 177.405 175.510 -0.112 0.000 1.030 18 N CA 2.105 55.079 53.050 -0.127 0.000 0.856 18 N CB -0.585 37.882 38.487 -0.034 0.000 1.023 18 N HN 0.456 nan 8.380 nan 0.000 0.424 19 I N 0.823 121.389 120.570 -0.007 0.000 2.226 19 I HA -0.247 3.923 4.170 0.000 0.000 0.245 19 I C 2.195 178.308 176.117 -0.008 0.000 1.100 19 I CA 1.066 62.375 61.300 0.014 0.000 1.374 19 I CB -0.250 37.782 38.000 0.054 0.000 1.057 19 I HN 0.086 nan 8.210 nan 0.000 0.413 20 A N 0.671 123.484 122.820 -0.011 0.000 1.969 20 A HA -0.089 4.232 4.320 0.000 0.000 0.218 20 A C 2.139 179.716 177.584 -0.012 0.000 1.169 20 A CA 1.115 53.173 52.037 0.035 0.000 0.635 20 A CB -0.698 18.378 19.000 0.126 0.000 0.810 20 A HN 0.425 nan 8.150 nan 0.000 0.445 21 L N -1.205 119.939 121.223 -0.131 0.000 2.610 21 L HA 0.144 4.484 4.340 0.000 0.000 0.232 21 L C 1.583 178.390 176.870 -0.105 0.000 1.149 21 L CA 0.624 55.371 54.840 -0.155 0.000 0.872 21 L CB -0.533 41.354 42.059 -0.287 0.000 0.992 21 L HN 0.615 nan 8.230 nan 0.000 0.447 22 G N -0.194 108.566 108.800 -0.067 0.000 2.163 22 G HA2 -0.207 3.753 3.960 0.000 0.000 0.213 22 G HA3 -0.207 3.753 3.960 0.000 0.000 0.213 22 G C 0.382 175.275 174.900 -0.011 0.000 0.991 22 G CA -0.137 44.946 45.100 -0.029 0.000 0.653 22 G HN 0.466 nan 8.290 nan 0.000 0.518 23 A N 0.713 123.514 122.820 -0.033 0.000 2.488 23 A HA 0.678 4.998 4.320 0.000 0.000 0.249 23 A C 0.976 178.615 177.584 0.092 0.000 1.083 23 A CA 1.481 53.550 52.037 0.054 0.000 0.768 23 A CB 0.189 19.214 19.000 0.041 0.000 1.017 23 A HN 1.801 nan 8.150 nan 0.000 0.496 24 T N -1.586 113.039 114.554 0.118 0.000 2.905 24 T HA 0.519 4.869 4.350 0.000 0.000 0.283 24 T C 1.175 175.934 174.700 0.097 0.000 1.031 24 T CA 0.216 62.369 62.100 0.088 0.000 1.002 24 T CB 0.836 69.743 68.868 0.063 0.000 1.200 24 T HN 0.999 nan 8.240 nan 0.000 0.560 25 T N -2.007 112.587 114.554 0.065 0.000 3.072 25 T HA 0.075 4.425 4.350 0.000 0.000 0.266 25 T C 1.436 176.161 174.700 0.043 0.000 1.127 25 T CA 0.468 62.599 62.100 0.052 0.000 1.107 25 T CB -0.475 68.405 68.868 0.021 0.000 0.910 25 T HN 0.643 nan 8.240 nan 0.000 0.513 26 K N 0.855 121.282 120.400 0.045 0.000 2.362 26 K HA 0.051 4.371 4.320 0.000 0.000 0.200 26 K C 0.745 177.368 176.600 0.040 0.000 1.046 26 K CA 0.718 57.027 56.287 0.035 0.000 0.952 26 K CB 0.063 32.583 32.500 0.032 0.000 0.753 26 K HN 0.542 nan 8.250 nan 0.000 0.466 27 Q N 0.969 120.810 119.800 0.068 0.000 2.644 27 Q HA 0.205 4.546 4.340 0.000 0.000 0.245 27 Q C 0.403 176.445 176.000 0.070 0.000 1.064 27 Q CA -0.178 55.656 55.803 0.051 0.000 0.860 27 Q CB 0.952 29.765 28.738 0.125 0.000 1.145 27 Q HN 0.146 nan 8.270 nan 0.000 0.515 28 L N 1.113 122.373 121.223 0.061 0.000 2.362 28 L HA -0.205 4.135 4.340 0.000 0.000 0.219 28 L C 2.278 179.243 176.870 0.157 0.000 1.134 28 L CA 1.185 56.105 54.840 0.133 0.000 0.807 28 L CB -0.359 41.782 42.059 0.138 0.000 0.927 28 L HN 0.519 nan 8.230 nan 0.000 0.447 29 K N -0.514 119.894 120.400 0.013 0.000 2.211 29 K HA -0.217 4.103 4.320 0.000 0.000 0.204 29 K C 1.534 178.135 176.600 0.003 0.000 1.047 29 K CA 1.647 57.897 56.287 -0.061 0.000 0.935 29 K CB -0.347 31.974 32.500 -0.298 0.000 0.728 29 K HN 0.202 nan 8.250 nan 0.000 0.452 30 Y N 0.665 121.042 120.300 0.127 0.000 2.503 30 Y HA 0.076 4.626 4.550 0.000 0.000 0.277 30 Y C 2.018 178.045 175.900 0.211 0.000 1.102 30 Y CA 0.111 58.263 58.100 0.087 0.000 1.261 30 Y CB 0.746 39.232 38.460 0.044 0.000 1.096 30 Y HN 0.099 nan 8.280 nan 0.000 0.546 31 V N -4.170 115.980 119.914 0.393 0.000 3.432 31 V HA 0.315 4.436 4.120 0.000 0.000 0.298 31 V C -0.877 175.403 176.094 0.311 0.000 1.464 31 V CA -0.169 62.322 62.300 0.318 0.000 1.046 31 V CB -0.171 31.780 31.823 0.214 0.000 0.887 31 V HN 0.066 nan 8.190 nan 0.000 0.441 32 Y N 2.760 123.137 120.300 0.129 0.000 2.327 32 Y HA 0.481 5.031 4.550 0.000 0.000 0.325 32 Y C 1.249 176.908 175.900 -0.402 0.000 0.999 32 Y CA -1.601 56.453 58.100 -0.077 0.000 1.195 32 Y CB 1.847 40.285 38.460 -0.037 0.000 1.132 32 Y HN 0.330 nan 8.280 nan 0.000 0.455 33 E N 2.384 121.967 120.200 -1.028 0.000 2.209 33 E HA -0.216 4.135 4.350 0.000 0.000 0.196 33 E C -0.289 175.591 176.600 -1.201 0.000 0.993 33 E CA 1.584 56.966 56.400 -1.696 0.000 0.819 33 E CB 0.022 29.160 29.700 -0.937 0.000 0.745 33 E HN 0.636 nan 8.360 nan 0.000 0.477 34 N N 1.301 119.200 118.700 -1.334 0.000 2.280 34 N HA 0.020 4.760 4.740 0.000 0.000 0.192 34 N C -0.440 174.734 175.510 -0.561 0.000 1.109 34 N CA 0.051 52.578 53.050 -0.871 0.000 0.855 34 N CB -0.029 38.044 38.487 -0.690 0.000 0.974 34 N HN 0.215 nan 8.380 nan 0.000 0.482 35 D N 0.399 120.498 120.400 -0.502 0.000 2.488 35 D HA -0.022 4.618 4.640 0.000 0.000 0.238 35 D C 1.312 177.596 176.300 -0.027 0.000 1.138 35 D CA 0.186 54.145 54.000 -0.068 0.000 0.873 35 D CB 0.875 41.727 40.800 0.086 0.000 1.183 35 D HN 0.119 nan 8.370 nan 0.000 0.458 36 S N 1.946 117.646 115.700 -0.000 0.000 2.447 36 S HA -0.170 4.300 4.470 0.000 0.000 0.233 36 S C 1.209 175.821 174.600 0.019 0.000 1.006 36 S CA 0.575 58.776 58.200 0.003 0.000 0.957 36 S CB 0.143 63.343 63.200 0.001 0.000 0.773 36 S HN 0.537 nan 8.310 nan 0.000 0.507 37 D N 0.244 120.660 120.400 0.026 0.000 2.463 37 D HA 0.291 4.931 4.640 0.000 0.000 0.224 37 D C -0.422 175.887 176.300 0.016 0.000 1.174 37 D CA -0.898 53.105 54.000 0.005 0.000 0.829 37 D CB -0.420 40.363 40.800 -0.029 0.000 0.993 37 D HN 0.308 nan 8.370 nan 0.000 0.497 38 F N 2.712 122.608 119.950 -0.091 0.000 2.608 38 F HA 0.163 4.690 4.527 0.000 0.000 0.380 38 F C 0.246 176.001 175.800 -0.074 0.000 1.083 38 F CA 0.451 58.399 58.000 -0.087 0.000 1.266 38 F CB 0.180 39.112 39.000 -0.114 0.000 1.076 38 F HN 0.135 nan 8.300 nan 0.000 0.574 39 Q N 4.286 123.619 119.800 -0.778 0.000 2.578 39 Q HA 0.597 4.937 4.340 0.000 0.000 0.284 39 Q C -2.365 173.348 176.000 -0.479 0.000 0.960 39 Q CA -1.220 54.255 55.803 -0.547 0.000 0.809 39 Q CB 1.730 30.329 28.738 -0.231 0.000 1.462 39 Q HN 0.579 nan 8.270 nan 0.000 0.392 40 V N 1.940 121.636 119.914 -0.362 0.000 2.581 40 V HA 0.527 4.647 4.120 0.000 0.000 0.303 40 V C -0.520 175.522 176.094 -0.086 0.000 1.041 40 V CA -1.019 61.116 62.300 -0.276 0.000 0.907 40 V CB 1.647 33.172 31.823 -0.498 0.000 0.994 40 V HN 0.795 nan 8.190 nan 0.000 0.442 41 I N 9.072 129.629 120.570 -0.022 0.000 2.587 41 I HA 0.214 4.385 4.170 0.000 0.000 0.284 41 I C -1.096 175.117 176.117 0.160 0.000 1.134 41 I CA -1.112 60.205 61.300 0.030 0.000 1.410 41 I CB 1.349 39.328 38.000 -0.035 0.000 1.392 41 I HN 0.597 nan 8.210 nan 0.000 0.545 42 P HA -0.131 nan 4.420 nan 0.000 0.226 42 P C 1.287 178.729 177.300 0.237 0.000 1.153 42 P CA 1.069 64.232 63.100 0.106 0.000 0.777 42 P CB -0.298 31.403 31.700 0.002 0.000 0.794 43 T N -3.524 111.254 114.554 0.373 0.000 2.946 43 T HA -0.206 4.145 4.350 0.000 0.000 0.271 43 T C 1.491 176.448 174.700 0.429 0.000 1.104 43 T CA 0.381 62.796 62.100 0.525 0.000 1.114 43 T CB -1.466 67.819 68.868 0.696 0.000 0.867 43 T HN -0.087 nan 8.240 nan 0.000 0.513 44 F N 3.069 123.035 119.950 0.027 0.000 2.176 44 F HA -0.076 4.451 4.527 0.000 0.000 0.301 44 F C 2.316 177.858 175.800 -0.430 0.000 1.071 44 F CA 1.060 58.761 58.000 -0.498 0.000 1.289 44 F CB -0.924 37.872 39.000 -0.339 0.000 1.028 44 F HN 0.289 nan 8.300 nan 0.000 0.494 45 G N -0.904 107.593 108.800 -0.505 0.000 2.470 45 G HA2 -0.295 3.666 3.960 0.000 0.000 0.220 45 G HA3 -0.295 3.666 3.960 0.000 0.000 0.220 45 G C 1.618 176.138 174.900 -0.632 0.000 1.121 45 G CA 0.860 45.186 45.100 -1.291 0.000 0.766 45 G HN 0.666 nan 8.290 nan 0.000 0.553 46 H N 0.305 119.192 119.070 -0.306 0.000 2.491 46 H HA 0.115 4.671 4.556 0.000 0.000 0.290 46 H C 2.083 177.257 175.328 -0.256 0.000 1.050 46 H CA 0.463 56.436 56.048 -0.125 0.000 1.309 46 H CB -0.389 29.350 29.762 -0.038 0.000 1.392 46 H HN 0.323 nan 8.280 nan 0.000 0.554 47 L N 1.323 121.819 121.223 -1.212 0.000 2.353 47 L HA -0.136 4.204 4.340 0.000 0.000 0.220 47 L C 2.573 178.778 176.870 -1.109 0.000 1.133 47 L CA 0.778 54.848 54.840 -1.284 0.000 0.798 47 L CB -0.510 40.634 42.059 -1.525 0.000 0.922 47 L HN 0.294 nan 8.230 nan 0.000 0.445 48 I N -2.845 117.215 120.570 -0.850 0.000 2.381 48 I HA -0.279 3.891 4.170 0.000 0.000 0.255 48 I C 2.138 178.103 176.117 -0.254 0.000 1.140 48 I CA 1.784 62.819 61.300 -0.441 0.000 1.404 48 I CB -1.405 36.504 38.000 -0.151 0.000 1.075 48 I HN -0.003 nan 8.210 nan 0.000 0.433 49 T N 0.745 115.092 114.554 -0.346 0.000 2.849 49 T HA -0.089 4.261 4.350 0.000 0.000 0.270 49 T C 1.108 175.347 174.700 -0.769 0.000 1.066 49 T CA 2.077 63.902 62.100 -0.459 0.000 1.130 49 T CB -0.442 67.998 68.868 -0.713 0.000 0.864 49 T HN 0.498 nan 8.240 nan 0.000 0.481 50 F N -0.096 119.722 119.950 -0.219 0.000 2.746 50 F HA 0.387 4.914 4.527 0.000 0.000 0.313 50 F C 1.253 176.891 175.800 -0.270 0.000 1.095 50 F CA -0.479 57.391 58.000 -0.217 0.000 1.224 50 F CB 0.226 39.083 39.000 -0.238 0.000 1.060 50 F HN -0.028 nan 8.300 nan 0.000 0.584 51 N N -0.838 117.686 118.700 -0.292 0.000 2.282 51 N HA 0.134 4.874 4.740 0.000 0.000 0.240 51 N C 0.606 176.029 175.510 -0.146 0.000 1.182 51 N CA 0.215 53.052 53.050 -0.355 0.000 0.874 51 N CB 0.722 38.596 38.487 -1.021 0.000 1.126 51 N HN -0.109 nan 8.380 nan 0.000 0.516 52 S N -0.375 115.302 115.700 -0.038 0.000 2.578 52 S HA 0.434 4.904 4.470 0.000 0.000 0.231 52 S C 0.983 175.644 174.600 0.101 0.000 0.994 52 S CA 0.056 58.320 58.200 0.106 0.000 0.956 52 S CB 0.614 63.969 63.200 0.259 0.000 0.870 52 S HN 0.618 nan 8.310 nan 0.000 0.494 53 G N 2.401 111.228 108.800 0.045 0.000 2.693 53 G HA2 -0.273 3.687 3.960 0.000 0.000 0.226 53 G HA3 -0.273 3.687 3.960 0.000 0.000 0.226 53 G C 0.298 175.194 174.900 -0.008 0.000 1.354 53 G CA 0.002 45.121 45.100 0.031 0.000 0.873 53 G HN 0.327 nan 8.290 nan 0.000 0.562 54 K N 0.412 120.806 120.400 -0.011 0.000 2.209 54 K HA -0.017 4.303 4.320 0.000 0.000 0.204 54 K C 2.957 179.506 176.600 -0.085 0.000 1.048 54 K CA 1.902 58.163 56.287 -0.043 0.000 0.940 54 K CB -0.240 32.243 32.500 -0.027 0.000 0.729 54 K HN 0.728 nan 8.250 nan 0.000 0.451 55 S N 1.867 117.532 115.700 -0.058 0.000 2.442 55 S HA -0.245 4.225 4.470 0.000 0.000 0.236 55 S C 2.120 176.507 174.600 -0.356 0.000 1.007 55 S CA 1.265 59.415 58.200 -0.084 0.000 0.965 55 S CB -0.409 62.835 63.200 0.074 0.000 0.773 55 S HN 0.481 nan 8.310 nan 0.000 0.504 56 Q N 1.290 120.803 119.800 -0.478 0.000 2.364 56 Q HA -0.046 4.294 4.340 0.000 0.000 0.207 56 Q C 0.782 176.561 176.000 -0.367 0.000 0.970 56 Q CA 1.169 56.451 55.803 -0.869 0.000 0.888 56 Q CB -0.559 27.921 28.738 -0.431 0.000 0.951 56 Q HN 0.524 nan 8.270 nan 0.000 0.469 57 N N 1.187 119.730 118.700 -0.261 0.000 2.383 57 N HA -0.013 4.728 4.740 0.000 0.000 0.192 57 N C 1.265 176.460 175.510 -0.525 0.000 1.141 57 N CA 0.799 53.656 53.050 -0.323 0.000 0.851 57 N CB 0.452 38.781 38.487 -0.265 0.000 0.976 57 N HN 0.422 nan 8.380 nan 0.000 0.465 58 S N 0.803 116.313 115.700 -0.316 0.000 2.419 58 S HA -0.172 4.298 4.470 0.000 0.000 0.233 58 S C 1.871 176.264 174.600 -0.345 0.000 1.016 58 S CA 0.475 58.532 58.200 -0.239 0.000 0.974 58 S CB -0.931 62.253 63.200 -0.026 0.000 0.786 58 S HN 0.481 nan 8.310 nan 0.000 0.492 59 F N 2.611 122.219 119.950 -0.570 0.000 2.236 59 F HA 0.136 4.663 4.527 0.000 0.000 0.302 59 F C 2.184 177.738 175.800 -0.410 0.000 1.073 59 F CA 0.333 57.957 58.000 -0.627 0.000 1.336 59 F CB -1.021 37.430 39.000 -0.916 0.000 1.040 59 F HN 0.277 nan 8.300 nan 0.000 0.507 60 A N 0.776 122.848 122.820 -1.248 0.000 2.119 60 A HA -0.053 4.267 4.320 0.000 0.000 0.217 60 A C 2.174 179.480 177.584 -0.463 0.000 1.153 60 A CA 0.869 52.307 52.037 -0.998 0.000 0.692 60 A CB -0.690 17.683 19.000 -1.045 0.000 0.799 60 A HN 0.503 nan 8.150 nan 0.000 0.458 61 K N -0.284 119.908 120.400 -0.348 0.000 2.280 61 K HA 0.010 4.330 4.320 0.000 0.000 0.202 61 K C 1.098 177.617 176.600 -0.135 0.000 1.047 61 K CA 0.893 57.065 56.287 -0.192 0.000 0.942 61 K CB -0.235 32.172 32.500 -0.154 0.000 0.739 61 K HN 0.487 nan 8.250 nan 0.000 0.457 62 L N 0.871 122.009 121.223 -0.142 0.000 2.567 62 L HA 0.126 4.466 4.340 0.000 0.000 0.225 62 L C 0.542 177.381 176.870 -0.052 0.000 1.119 62 L CA -0.058 54.742 54.840 -0.066 0.000 0.871 62 L CB 0.041 42.078 42.059 -0.037 0.000 1.036 62 L HN 0.050 nan 8.230 nan 0.000 0.459 63 L N -0.072 121.084 121.223 -0.112 0.000 2.334 63 L HA 0.432 4.772 4.340 0.000 0.000 0.275 63 L C -0.013 176.845 176.870 -0.020 0.000 1.036 63 L CA -0.467 54.321 54.840 -0.087 0.000 0.807 63 L CB 1.530 43.453 42.059 -0.227 0.000 1.231 63 L HN 0.022 nan 8.230 nan 0.000 0.438 64 R N 1.193 121.707 120.500 0.022 0.000 2.637 64 R HA 0.275 4.615 4.340 0.000 0.000 0.291 64 R C 0.045 176.394 176.300 0.081 0.000 0.963 64 R CA -0.693 55.434 56.100 0.044 0.000 0.901 64 R CB 1.147 31.462 30.300 0.026 0.000 1.160 64 R HN 0.662 nan 8.270 nan 0.000 0.457 65 N N 1.014 119.762 118.700 0.081 0.000 2.741 65 N HA -0.254 4.486 4.740 0.000 0.000 0.250 65 N C -1.074 174.517 175.510 0.134 0.000 1.115 65 N CA 0.369 53.465 53.050 0.077 0.000 0.724 65 N CB -0.853 37.662 38.487 0.047 0.000 1.090 65 N HN 0.421 nan 8.380 nan 0.000 0.558 66 F N 1.351 121.293 119.950 -0.013 0.000 2.504 66 F HA 0.419 4.946 4.527 0.000 0.000 0.369 66 F C 0.371 176.167 175.800 -0.006 0.000 1.082 66 F CA -0.752 57.245 58.000 -0.005 0.000 1.216 66 F CB 0.305 39.293 39.000 -0.020 0.000 1.108 66 F HN 0.145 nan 8.300 nan 0.000 0.554 67 N N 8.274 126.687 118.700 -0.478 0.000 2.483 67 N HA 0.366 5.106 4.740 0.000 0.000 0.267 67 N C -2.268 172.761 175.510 -0.802 0.000 0.998 67 N CA -2.313 50.402 53.050 -0.557 0.000 0.918 67 N CB 2.069 40.410 38.487 -0.244 0.000 1.215 67 N HN 0.188 nan 8.380 nan 0.000 0.500 68 P HA -0.120 nan 4.420 nan 0.000 0.219 68 P C 1.602 178.866 177.300 -0.060 0.000 1.146 68 P CA 1.001 63.814 63.100 -0.477 0.000 0.808 68 P CB 0.247 31.827 31.700 -0.200 0.000 0.779 69 M N -1.009 118.559 119.600 -0.053 0.000 2.202 69 M HA -0.132 4.348 4.480 0.000 0.000 0.262 69 M C 1.161 177.467 176.300 0.009 0.000 1.063 69 M CA 1.799 57.084 55.300 -0.026 0.000 1.097 69 M CB -0.437 31.907 32.600 -0.427 0.000 1.382 69 M HN -0.117 nan 8.290 nan 0.000 0.413 70 L N 0.312 121.523 121.223 -0.020 0.000 2.611 70 L HA 0.247 4.587 4.340 0.000 0.000 0.229 70 L C 0.437 177.406 176.870 0.164 0.000 1.137 70 L CA -0.504 54.368 54.840 0.053 0.000 0.901 70 L CB -0.236 41.831 42.059 0.013 0.000 1.098 70 L HN 0.322 nan 8.230 nan 0.000 0.456 71 L N 1.357 122.692 121.223 0.187 0.000 2.371 71 L HA 0.406 4.746 4.340 0.000 0.000 0.272 71 L C -0.751 176.263 176.870 0.241 0.000 1.124 71 L CA -0.088 54.902 54.840 0.250 0.000 0.816 71 L CB 0.932 43.141 42.059 0.250 0.000 1.129 71 L HN 0.005 nan 8.230 nan 0.000 0.448 72 L N 4.164 125.563 121.223 0.293 0.000 2.401 72 L HA 0.384 4.724 4.340 0.000 0.000 0.266 72 L C -0.598 176.481 176.870 0.348 0.000 0.991 72 L CA -0.786 54.218 54.840 0.272 0.000 0.818 72 L CB 1.893 44.123 42.059 0.285 0.000 1.321 72 L HN 0.582 nan 8.230 nan 0.000 0.413 73 H N 0.778 119.945 119.070 0.161 0.000 3.026 73 H HA 0.090 4.646 4.556 0.000 0.000 0.289 73 H C 0.697 176.217 175.328 0.320 0.000 1.022 73 H CA 0.291 56.481 56.048 0.237 0.000 1.477 73 H CB 1.339 31.084 29.762 -0.029 0.000 1.510 73 H HN 0.804 nan 8.280 nan 0.000 0.535 74 G N 3.712 112.921 108.800 0.681 0.000 2.570 74 G HA2 0.030 3.991 3.960 0.000 0.000 0.209 74 G HA3 0.030 3.991 3.960 0.000 0.000 0.209 74 G C -0.174 174.987 174.900 0.436 0.000 1.168 74 G CA 0.029 45.428 45.100 0.498 0.000 0.831 74 G HN 0.602 nan 8.290 nan 0.000 0.564 75 E N -1.449 118.972 120.200 0.368 0.000 2.429 75 E HA 0.550 4.900 4.350 0.000 0.000 0.276 75 E C -1.920 174.807 176.600 0.210 0.000 0.953 75 E CA -0.746 55.712 56.400 0.097 0.000 0.787 75 E CB 2.485 32.210 29.700 0.040 0.000 1.307 75 E HN 0.204 nan 8.360 nan 0.000 0.458 76 H N 0.043 119.091 119.070 -0.036 0.000 3.029 76 H HA 0.356 4.912 4.556 0.000 0.000 0.358 76 H C -2.126 173.358 175.328 0.260 0.000 1.129 76 H CA -0.552 55.547 56.048 0.084 0.000 1.230 76 H CB 1.155 30.832 29.762 -0.141 0.000 1.827 76 H HN 0.498 nan 8.280 nan 0.000 0.530 77 Y N 5.309 125.467 120.300 -0.237 0.000 2.376 77 Y HA 0.571 5.121 4.550 0.000 0.000 0.340 77 Y C -2.191 173.714 175.900 0.008 0.000 0.965 77 Y CA -1.152 56.961 58.100 0.022 0.000 1.078 77 Y CB 1.121 39.606 38.460 0.042 0.000 1.193 77 Y HN 0.640 nan 8.280 nan 0.000 0.452 78 L N 6.492 127.432 121.223 -0.472 0.000 2.436 78 L HA 0.608 4.948 4.340 0.000 0.000 0.268 78 L C -1.735 174.810 176.870 -0.542 0.000 0.974 78 L CA -0.622 54.009 54.840 -0.348 0.000 0.826 78 L CB 1.863 44.016 42.059 0.156 0.000 1.291 78 L HN 0.715 nan 8.230 nan 0.000 0.406 79 K N 3.686 123.834 120.400 -0.420 0.000 2.270 79 K HA 0.770 5.090 4.320 0.000 0.000 0.255 79 K C -1.692 174.959 176.600 0.084 0.000 0.936 79 K CA -0.700 55.456 56.287 -0.218 0.000 0.809 79 K CB 1.866 34.195 32.500 -0.286 0.000 1.131 79 K HN 0.487 nan 8.250 nan 0.000 0.427 80 V N 5.472 125.460 119.914 0.123 0.000 2.350 80 V HA 0.207 4.328 4.120 0.000 0.000 0.276 80 V C 0.619 176.777 176.094 0.106 0.000 1.028 80 V CA -0.534 61.933 62.300 0.279 0.000 0.860 80 V CB 1.013 33.104 31.823 0.447 0.000 0.990 80 V HN 0.909 nan 8.190 nan 0.000 0.453 81 H N 1.757 120.883 119.070 0.093 0.000 2.547 81 H HA 0.168 4.724 4.556 0.000 0.000 0.272 81 H C 0.876 176.245 175.328 0.068 0.000 0.971 81 H CA 0.429 56.518 56.048 0.068 0.000 1.245 81 H CB 1.119 30.899 29.762 0.030 0.000 1.440 81 H HN 0.560 nan 8.280 nan 0.000 0.540 82 S N 0.738 116.531 115.700 0.154 0.000 2.640 82 S HA 0.183 4.653 4.470 0.000 0.000 0.320 82 S C -1.349 173.297 174.600 0.077 0.000 1.097 82 S CA -0.712 57.537 58.200 0.082 0.000 1.092 82 S CB 0.816 63.999 63.200 -0.029 0.000 0.988 82 S HN 0.344 nan 8.310 nan 0.000 0.470 83 W N 7.222 128.508 121.300 -0.023 0.000 2.529 83 W HA 0.499 5.159 4.660 0.000 0.000 0.321 83 W C -2.369 174.138 176.519 -0.020 0.000 1.047 83 W CA -1.857 55.476 57.345 -0.021 0.000 1.216 83 W CB 1.591 31.042 29.460 -0.016 0.000 1.357 83 W HN 0.574 nan 8.180 nan 0.000 0.489 84 P HA 0.372 nan 4.420 nan 0.000 0.278 84 P C -2.652 174.170 177.300 -0.796 0.000 1.258 84 P CA -1.268 60.949 63.100 -1.472 0.000 0.811 84 P CB 0.316 31.422 31.700 -0.990 0.000 1.063 85 P HA 0.130 nan 4.420 nan 0.000 0.265 85 P C -2.308 174.864 177.300 -0.214 0.000 1.193 85 P CA -0.869 62.027 63.100 -0.341 0.000 0.765 85 P CB -0.934 30.693 31.700 -0.122 0.000 0.823 86 P HA 0.053 nan 4.420 nan 0.000 0.271 86 P C 0.784 178.164 177.300 0.133 0.000 1.216 86 P CA 0.078 63.189 63.100 0.018 0.000 0.776 86 P CB 0.277 32.029 31.700 0.088 0.000 0.881 87 T N -1.501 113.081 114.554 0.046 0.000 3.086 87 T HA 0.143 4.493 4.350 0.000 0.000 0.250 87 T C 0.349 175.151 174.700 0.169 0.000 1.074 87 T CA -0.061 62.069 62.100 0.050 0.000 0.988 87 T CB -0.252 68.586 68.868 -0.050 0.000 0.988 87 T HN 0.638 nan 8.240 nan 0.000 0.530 88 E N -0.854 119.365 120.200 0.030 0.000 2.412 88 E HA 0.648 4.999 4.350 0.000 0.000 0.279 88 E C -0.184 175.995 176.600 -0.701 0.000 0.984 88 E CA -1.192 54.988 56.400 -0.366 0.000 0.788 88 E CB 1.403 30.977 29.700 -0.211 0.000 1.277 88 E HN 0.264 nan 8.360 nan 0.000 0.455 89 G N 0.938 109.051 108.800 -1.145 0.000 2.320 89 G HA2 0.149 4.109 3.960 0.000 0.000 0.274 89 G HA3 0.149 4.109 3.960 0.000 0.000 0.274 89 G C -1.692 172.695 174.900 -0.854 0.000 1.324 89 G CA -0.732 43.892 45.100 -0.793 0.000 0.957 89 G HN 0.582 nan 8.290 nan 0.000 0.481 90 E N -0.527 119.462 120.200 -0.352 0.000 2.256 90 E HA 0.632 4.982 4.350 0.000 0.000 0.268 90 E C -1.085 175.553 176.600 0.064 0.000 0.877 90 E CA -0.614 55.715 56.400 -0.118 0.000 0.757 90 E CB 2.713 32.370 29.700 -0.073 0.000 1.183 90 E HN 0.451 nan 8.360 nan 0.000 0.418 91 I N 2.446 123.142 120.570 0.210 0.000 2.466 91 I HA 0.272 4.442 4.170 0.000 0.000 0.289 91 I C -0.418 175.829 176.117 0.217 0.000 1.026 91 I CA -0.735 60.708 61.300 0.238 0.000 1.078 91 I CB 1.877 40.093 38.000 0.361 0.000 1.249 91 I HN 0.234 nan 8.210 nan 0.000 0.429 92 K N 4.719 125.196 120.400 0.129 0.000 2.183 92 K HA 0.550 4.870 4.320 0.000 0.000 0.274 92 K C -0.961 175.667 176.600 0.048 0.000 1.009 92 K CA -0.191 56.151 56.287 0.092 0.000 0.888 92 K CB 1.249 33.782 32.500 0.056 0.000 1.078 92 K HN 0.544 nan 8.250 nan 0.000 0.459 93 T N 2.337 116.904 114.554 0.022 0.000 2.863 93 T HA 0.350 4.700 4.350 0.000 0.000 0.285 93 T C -0.858 173.728 174.700 -0.189 0.000 1.009 93 T CA -0.735 61.284 62.100 -0.136 0.000 0.989 93 T CB 1.613 70.355 68.868 -0.210 0.000 1.004 93 T HN 0.719 nan 8.240 nan 0.000 0.455 94 T N 0.298 114.660 114.554 -0.321 0.000 2.863 94 T HA 0.811 5.161 4.350 0.000 0.000 0.285 94 T C -1.025 173.408 174.700 -0.445 0.000 1.009 94 T CA -0.744 61.221 62.100 -0.224 0.000 0.989 94 T CB 0.846 69.674 68.868 -0.066 0.000 1.004 94 T HN 0.302 nan 8.240 nan 0.000 0.455 95 F N 0.513 120.431 119.950 -0.053 0.000 2.522 95 F HA 0.703 5.230 4.527 0.000 0.000 0.324 95 F C 0.416 176.173 175.800 -0.072 0.000 1.077 95 F CA -0.861 57.051 58.000 -0.146 0.000 0.944 95 F CB 2.170 41.061 39.000 -0.182 0.000 1.175 95 F HN 0.694 nan 8.300 nan 0.000 0.468 96 E N 1.989 122.229 120.200 0.066 0.000 2.390 96 E HA 0.372 4.722 4.350 0.000 0.000 0.277 96 E C -2.978 173.722 176.600 0.166 0.000 0.939 96 E CA -2.435 54.024 56.400 0.098 0.000 0.769 96 E CB 2.500 32.229 29.700 0.048 0.000 1.251 96 E HN 0.167 nan 8.360 nan 0.000 0.450 97 P HA 0.206 nan 4.420 nan 0.000 0.279 97 P C -0.192 177.179 177.300 0.117 0.000 1.239 97 P CA -0.083 63.076 63.100 0.098 0.000 0.789 97 P CB 1.496 33.039 31.700 -0.262 0.000 0.933 98 I N 1.080 121.764 120.570 0.189 0.000 3.194 98 I HA 0.267 4.437 4.170 0.000 0.000 0.271 98 I C 0.874 177.150 176.117 0.265 0.000 1.150 98 I CA 0.486 61.902 61.300 0.195 0.000 1.440 98 I CB 0.363 38.431 38.000 0.113 0.000 1.276 98 I HN 0.407 nan 8.210 nan 0.000 0.457 99 A N 0.219 123.188 122.820 0.249 0.000 2.594 99 A HA 0.618 4.938 4.320 0.000 0.000 0.296 99 A C -0.702 176.993 177.584 0.184 0.000 1.061 99 A CA -0.371 51.792 52.037 0.209 0.000 0.689 99 A CB 0.984 20.036 19.000 0.087 0.000 1.280 99 A HN 0.088 nan 8.150 nan 0.000 0.406 100 T N -0.634 114.018 114.554 0.163 0.000 2.848 100 T HA 0.787 5.137 4.350 0.000 0.000 0.285 100 T C -0.658 174.068 174.700 0.044 0.000 0.995 100 T CA -0.544 61.618 62.100 0.104 0.000 0.970 100 T CB 1.508 70.456 68.868 0.133 0.000 0.976 100 T HN 0.815 nan 8.240 nan 0.000 0.441 101 T N 4.660 119.228 114.554 0.024 0.000 2.965 101 T HA 0.505 4.855 4.350 0.000 0.000 0.306 101 T C -2.992 171.700 174.700 -0.014 0.000 0.991 101 T CA -1.209 60.893 62.100 0.004 0.000 1.001 101 T CB 1.673 70.547 68.868 0.009 0.000 0.984 101 T HN 0.503 nan 8.240 nan 0.000 0.446 102 P HA 0.300 nan 4.420 nan 0.000 0.276 102 P C -0.856 176.427 177.300 -0.027 0.000 1.235 102 P CA -0.632 62.449 63.100 -0.032 0.000 0.772 102 P CB 0.660 32.349 31.700 -0.019 0.000 0.871 103 K N 3.236 123.606 120.400 -0.051 0.000 2.530 103 K HA 0.425 4.745 4.320 0.000 0.000 0.230 103 K C 1.193 177.784 176.600 -0.015 0.000 1.002 103 K CA -0.286 55.991 56.287 -0.018 0.000 1.014 103 K CB 0.859 33.362 32.500 0.006 0.000 1.286 103 K HN 0.809 nan 8.250 nan 0.000 0.480 104 G N 2.612 111.413 108.800 0.002 0.000 2.660 104 G HA2 -0.458 3.502 3.960 0.000 0.000 0.321 104 G HA3 -0.458 3.502 3.960 0.000 0.000 0.321 104 G C 0.903 175.798 174.900 -0.009 0.000 1.246 104 G CA 1.234 46.337 45.100 0.006 0.000 1.000 104 G HN 0.514 nan 8.290 nan 0.000 0.550 105 T N -0.214 114.338 114.554 -0.004 0.000 3.148 105 T HA 0.222 4.572 4.350 0.000 0.000 0.253 105 T C 0.861 175.538 174.700 -0.038 0.000 1.134 105 T CA 1.096 63.190 62.100 -0.010 0.000 1.051 105 T CB -0.268 68.603 68.868 0.005 0.000 0.959 105 T HN 0.623 nan 8.240 nan 0.000 0.525 106 N N 0.779 119.425 118.700 -0.089 0.000 2.485 106 N HA 0.570 5.310 4.740 0.000 0.000 0.280 106 N C -1.260 174.116 175.510 -0.224 0.000 1.205 106 N CA -0.583 52.330 53.050 -0.229 0.000 0.959 106 N CB 2.084 40.244 38.487 -0.545 0.000 1.206 106 N HN -0.004 nan 8.380 nan 0.000 0.545 107 V N 1.026 120.775 119.914 -0.274 0.000 2.638 107 V HA 0.301 4.421 4.120 0.000 0.000 0.306 107 V C -0.370 175.591 176.094 -0.221 0.000 1.052 107 V CA -0.794 61.402 62.300 -0.173 0.000 0.885 107 V CB 2.208 33.995 31.823 -0.059 0.000 0.999 107 V HN 0.335 nan 8.190 nan 0.000 0.424 108 V N 6.217 126.058 119.914 -0.121 0.000 2.347 108 V HA 0.548 4.669 4.120 0.000 0.000 0.280 108 V C -0.293 175.816 176.094 0.025 0.000 1.021 108 V CA -0.391 61.899 62.300 -0.016 0.000 0.847 108 V CB 1.513 33.365 31.823 0.048 0.000 0.990 108 V HN 0.729 nan 8.190 nan 0.000 0.444 109 I N 5.455 126.051 120.570 0.043 0.000 2.498 109 I HA 0.655 4.825 4.170 0.000 0.000 0.290 109 I C -0.999 175.111 176.117 -0.013 0.000 1.032 109 I CA -0.543 60.782 61.300 0.041 0.000 1.073 109 I CB 1.974 40.012 38.000 0.063 0.000 1.251 109 I HN 0.362 nan 8.210 nan 0.000 0.426 110 V N 7.069 126.999 119.914 0.026 0.000 2.417 110 V HA 0.378 4.498 4.120 0.000 0.000 0.291 110 V C -0.425 175.728 176.094 0.099 0.000 1.024 110 V CA -0.489 61.815 62.300 0.006 0.000 0.861 110 V CB 1.256 33.096 31.823 0.029 0.000 0.985 110 V HN 0.663 nan 8.190 nan 0.000 0.436 111 H N 3.166 122.185 119.070 -0.085 0.000 2.638 111 H HA 0.583 5.140 4.556 0.000 0.000 0.317 111 H C 0.153 175.522 175.328 0.068 0.000 1.006 111 H CA -0.452 55.609 56.048 0.023 0.000 1.222 111 H CB 1.614 31.396 29.762 0.033 0.000 1.419 111 H HN 0.843 nan 8.280 nan 0.000 0.489 112 G N 2.204 111.001 108.800 -0.005 0.000 2.425 112 G HA2 0.425 4.385 3.960 0.000 0.000 0.302 112 G HA3 0.425 4.385 3.960 0.000 0.000 0.302 112 G C -0.896 173.915 174.900 -0.148 0.000 1.159 112 G CA -0.357 44.720 45.100 -0.039 0.000 0.865 112 G HN 0.586 nan 8.290 nan 0.000 0.515 113 S N 0.244 115.864 115.700 -0.134 0.000 2.537 113 S HA 0.656 5.126 4.470 0.000 0.000 0.271 113 S C -1.237 173.256 174.600 -0.178 0.000 1.148 113 S CA -1.059 56.968 58.200 -0.289 0.000 0.868 113 S CB 2.179 65.054 63.200 -0.542 0.000 1.115 113 S HN 0.583 nan 8.310 nan 0.000 0.461 114 K N 1.396 121.663 120.400 -0.222 0.000 2.397 114 K HA 0.660 4.980 4.320 0.000 0.000 0.253 114 K C -1.266 175.250 176.600 -0.140 0.000 0.932 114 K CA -0.745 55.463 56.287 -0.131 0.000 0.795 114 K CB 2.285 34.721 32.500 -0.107 0.000 1.159 114 K HN 0.632 nan 8.250 nan 0.000 0.424 115 S N 1.839 117.507 115.700 -0.054 0.000 2.596 115 S HA 0.368 4.838 4.470 0.000 0.000 0.318 115 S C -0.333 174.273 174.600 0.009 0.000 1.097 115 S CA -0.879 57.328 58.200 0.012 0.000 1.080 115 S CB 1.152 64.441 63.200 0.148 0.000 0.991 115 S HN 0.440 nan 8.310 nan 0.000 0.471 116 V N -0.161 119.752 119.914 -0.000 0.000 2.994 116 V HA 0.615 4.736 4.120 0.000 0.000 0.318 116 V C -0.121 175.981 176.094 0.013 0.000 1.085 116 V CA -1.093 61.195 62.300 -0.019 0.000 0.998 116 V CB 1.559 33.363 31.823 -0.032 0.000 1.063 116 V HN 0.735 nan 8.190 nan 0.000 0.447 117 D N 1.698 122.094 120.400 -0.007 0.000 2.383 117 D HA 0.048 4.688 4.640 0.000 0.000 0.252 117 D C 0.690 176.992 176.300 0.003 0.000 1.166 117 D CA 0.194 54.195 54.000 0.003 0.000 0.879 117 D CB 1.324 42.111 40.800 -0.021 0.000 1.164 117 D HN 0.774 nan 8.370 nan 0.000 0.462 118 N N 3.954 122.662 118.700 0.013 0.000 2.244 118 N HA -0.177 4.563 4.740 0.000 0.000 0.183 118 N C 1.582 177.090 175.510 -0.004 0.000 1.016 118 N CA 1.229 54.286 53.050 0.012 0.000 0.866 118 N CB 0.066 38.567 38.487 0.023 0.000 0.980 118 N HN 0.435 nan 8.380 nan 0.000 0.430 119 K N -0.652 119.738 120.400 -0.017 0.000 2.116 119 K HA 0.001 4.322 4.320 0.000 0.000 0.203 119 K C 1.688 178.277 176.600 -0.019 0.000 1.052 119 K CA 1.501 57.776 56.287 -0.022 0.000 0.952 119 K CB -0.070 32.410 32.500 -0.034 0.000 0.729 119 K HN 0.293 nan 8.250 nan 0.000 0.446 120 S N -2.170 113.518 115.700 -0.020 0.000 2.514 120 S HA 0.237 4.707 4.470 0.000 0.000 0.223 120 S C 1.406 175.995 174.600 -0.018 0.000 1.046 120 S CA 0.381 58.569 58.200 -0.020 0.000 0.914 120 S CB 0.808 63.994 63.200 -0.024 0.000 0.807 120 S HN 0.497 nan 8.310 nan 0.000 0.497 121 G N 1.252 110.041 108.800 -0.018 0.000 2.195 121 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 121 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 121 G C -0.163 174.720 174.900 -0.030 0.000 0.984 121 G CA 0.213 45.302 45.100 -0.020 0.000 0.633 121 G HN 0.697 nan 8.290 nan 0.000 0.525 122 E N 0.609 120.789 120.200 -0.032 0.000 2.366 122 E HA 0.323 4.673 4.350 0.000 0.000 0.266 122 E C 0.385 176.947 176.600 -0.065 0.000 1.015 122 E CA -0.759 55.616 56.400 -0.041 0.000 0.906 122 E CB 0.295 29.973 29.700 -0.036 0.000 0.979 122 E HN 0.324 nan 8.360 nan 0.000 0.443 123 L N 6.966 128.136 121.223 -0.088 0.000 2.500 123 L HA -0.028 4.312 4.340 0.000 0.000 0.272 123 L C 0.415 177.202 176.870 -0.138 0.000 1.149 123 L CA 0.424 55.172 54.840 -0.155 0.000 0.897 123 L CB 0.367 42.264 42.059 -0.269 0.000 1.178 123 L HN 0.666 nan 8.230 nan 0.000 0.473 124 I N 4.913 125.385 120.570 -0.163 0.000 2.899 124 I HA 0.109 4.279 4.170 0.000 0.000 0.257 124 I C -0.053 175.867 176.117 -0.328 0.000 1.115 124 I CA 0.548 61.660 61.300 -0.312 0.000 1.451 124 I CB -0.748 36.970 38.000 -0.471 0.000 1.251 124 I HN 0.415 nan 8.210 nan 0.000 0.456 125 Y N -0.267 120.100 120.300 0.112 0.000 2.545 125 Y HA 0.575 5.125 4.550 0.000 0.000 0.348 125 Y C 0.074 176.039 175.900 0.109 0.000 1.002 125 Y CA -1.116 57.086 58.100 0.171 0.000 1.039 125 Y CB 1.746 40.268 38.460 0.104 0.000 1.271 125 Y HN -0.250 nan 8.280 nan 0.000 0.467 126 S N 1.858 117.782 115.700 0.373 0.000 2.521 126 S HA 0.553 5.023 4.470 0.000 0.000 0.295 126 S C -1.112 173.566 174.600 0.131 0.000 1.098 126 S CA -0.940 57.398 58.200 0.228 0.000 0.999 126 S CB 0.966 64.397 63.200 0.385 0.000 1.034 126 S HN 0.600 nan 8.310 nan 0.000 0.483 127 N N 1.766 120.514 118.700 0.080 0.000 2.265 127 N HA 0.406 5.146 4.740 0.000 0.000 0.300 127 N C -1.502 174.039 175.510 0.051 0.000 1.148 127 N CA -0.588 52.485 53.050 0.038 0.000 0.772 127 N CB 2.210 40.748 38.487 0.086 0.000 1.434 127 N HN 0.576 nan 8.380 nan 0.000 0.481 128 E N 0.790 120.984 120.200 -0.010 0.000 2.283 128 E HA 0.463 4.813 4.350 0.000 0.000 0.258 128 E C -1.296 175.184 176.600 -0.200 0.000 0.893 128 E CA -0.624 55.771 56.400 -0.009 0.000 0.798 128 E CB 1.995 31.763 29.700 0.113 0.000 1.242 128 E HN 0.581 nan 8.360 nan 0.000 0.414 129 A N 2.586 125.335 122.820 -0.118 0.000 2.304 129 A HA 0.611 4.931 4.320 0.000 0.000 0.323 129 A C -0.269 177.088 177.584 -0.377 0.000 1.195 129 A CA -0.475 51.500 52.037 -0.104 0.000 0.826 129 A CB 1.157 20.111 19.000 -0.077 0.000 1.184 129 A HN 0.420 nan 8.150 nan 0.000 0.496 130 T N 3.108 117.521 114.554 -0.235 0.000 2.772 130 T HA 0.535 4.885 4.350 0.000 0.000 0.288 130 T C -1.239 173.349 174.700 -0.187 0.000 0.994 130 T CA 0.164 62.146 62.100 -0.197 0.000 0.951 130 T CB 0.016 68.902 68.868 0.030 0.000 0.933 130 T HN 0.401 nan 8.240 nan 0.000 0.447 131 Y N 1.834 122.181 120.300 0.079 0.000 2.360 131 Y HA 0.609 5.159 4.550 0.000 0.000 0.337 131 Y C -0.344 175.656 175.900 0.167 0.000 1.039 131 Y CA -2.034 56.116 58.100 0.083 0.000 1.109 131 Y CB 0.881 39.253 38.460 -0.147 0.000 1.201 131 Y HN 0.612 nan 8.280 nan 0.000 0.458 132 F N 4.745 124.854 119.950 0.265 0.000 2.361 132 F HA 0.628 5.155 4.527 0.000 0.000 0.364 132 F C -0.951 174.969 175.800 0.200 0.000 1.117 132 F CA -1.092 57.025 58.000 0.195 0.000 1.071 132 F CB 0.259 39.366 39.000 0.178 0.000 1.188 132 F HN 0.332 nan 8.300 nan 0.000 0.464 133 I N 6.384 126.953 120.570 -0.002 0.000 2.382 133 I HA 0.402 4.572 4.170 0.000 0.000 0.286 133 I C -0.215 175.899 176.117 -0.006 0.000 1.002 133 I CA -0.997 60.373 61.300 0.117 0.000 1.135 133 I CB 1.421 39.542 38.000 0.201 0.000 1.288 133 I HN 0.452 nan 8.210 nan 0.000 0.448 134 R N 4.091 124.656 120.500 0.107 0.000 2.641 134 R HA 0.233 4.573 4.340 0.000 0.000 0.269 134 R C 0.308 176.634 176.300 0.044 0.000 1.074 134 R CA -0.165 55.977 56.100 0.071 0.000 1.133 134 R CB 0.006 30.374 30.300 0.114 0.000 1.029 134 R HN 0.549 nan 8.270 nan 0.000 0.488 135 N N -0.817 117.895 118.700 0.020 0.000 2.714 135 N HA -0.215 4.525 4.740 0.000 0.000 0.252 135 N C -1.254 174.276 175.510 0.034 0.000 1.014 135 N CA 0.739 53.798 53.050 0.016 0.000 0.735 135 N CB -1.082 37.409 38.487 0.006 0.000 0.924 135 N HN 0.463 nan 8.380 nan 0.000 0.540 136 C N 0.026 119.344 119.300 0.031 0.000 2.802 136 C HA 0.688 5.148 4.460 0.000 0.000 0.307 136 C C -0.689 174.313 174.990 0.020 0.000 1.222 136 C CA -0.399 58.654 59.018 0.058 0.000 1.580 136 C CB 1.590 29.392 27.740 0.103 0.000 2.119 136 C HN 0.442 nan 8.230 nan 0.000 0.479 137 Q N 1.694 121.511 119.800 0.028 0.000 2.433 137 Q HA 0.920 5.260 4.340 0.000 0.000 0.279 137 Q C -0.786 175.222 176.000 0.013 0.000 1.105 137 Q CA -0.261 55.550 55.803 0.012 0.000 0.815 137 Q CB 2.020 30.766 28.738 0.013 0.000 1.403 137 Q HN 1.139 nan 8.270 nan 0.000 0.435 138 A N 0.515 123.340 122.820 0.010 0.000 2.586 138 A HA 0.597 4.917 4.320 0.000 0.000 0.291 138 A C -1.607 175.989 177.584 0.019 0.000 1.062 138 A CA -0.942 51.106 52.037 0.018 0.000 0.666 138 A CB 0.871 19.884 19.000 0.022 0.000 1.281 138 A HN 0.632 nan 8.150 nan 0.000 0.421 139 D N 1.130 121.549 120.400 0.032 0.000 2.368 139 D HA 0.186 4.826 4.640 0.000 0.000 0.240 139 D C -0.006 176.302 176.300 0.014 0.000 1.169 139 D CA 0.202 54.216 54.000 0.023 0.000 0.906 139 D CB 0.498 41.317 40.800 0.033 0.000 1.187 139 D HN 0.427 nan 8.370 nan 0.000 0.435 140 N N 1.936 120.631 118.700 -0.009 0.000 2.521 140 N HA 0.073 4.813 4.740 0.000 0.000 0.236 140 N C -1.037 174.433 175.510 -0.067 0.000 1.067 140 N CA 0.048 53.082 53.050 -0.026 0.000 0.939 140 N CB 0.002 38.473 38.487 -0.026 0.000 1.201 140 N HN 0.218 nan 8.380 nan 0.000 0.511 141 K N 1.335 121.678 120.400 -0.094 0.000 2.469 141 K HA 0.428 4.748 4.320 0.000 0.000 0.254 141 K C -1.214 175.214 176.600 -0.286 0.000 0.939 141 K CA -0.823 55.310 56.287 -0.257 0.000 0.812 141 K CB 2.521 34.746 32.500 -0.458 0.000 1.301 141 K HN 0.010 nan 8.250 nan 0.000 0.433 142 V N 3.526 123.234 119.914 -0.344 0.000 2.384 142 V HA 0.231 4.351 4.120 0.000 0.000 0.287 142 V C -0.423 175.469 176.094 -0.336 0.000 1.020 142 V CA -0.400 61.760 62.300 -0.234 0.000 0.850 142 V CB 0.952 32.708 31.823 -0.111 0.000 0.987 142 V HN 0.776 nan 8.190 nan 0.000 0.436 143 Y N 2.853 123.165 120.300 0.019 0.000 2.524 143 Y HA 0.646 5.196 4.550 0.000 0.000 0.270 143 Y C 1.072 176.985 175.900 0.022 0.000 1.094 143 Y CA 0.571 58.686 58.100 0.025 0.000 1.276 143 Y CB 0.560 39.044 38.460 0.039 0.000 1.130 143 Y HN 0.653 nan 8.280 nan 0.000 0.536 144 A N -0.638 122.275 122.820 0.154 0.000 2.549 144 A HA 0.473 4.793 4.320 0.000 0.000 0.297 144 A C -1.414 176.200 177.584 0.050 0.000 1.061 144 A CA -0.908 51.187 52.037 0.096 0.000 0.690 144 A CB 0.798 19.860 19.000 0.103 0.000 1.287 144 A HN -0.033 nan 8.150 nan 0.000 0.402 145 D N 0.827 121.247 120.400 0.032 0.000 2.400 145 D HA 0.372 5.012 4.640 0.000 0.000 0.238 145 D C 0.060 176.363 176.300 0.007 0.000 1.157 145 D CA 0.669 54.676 54.000 0.012 0.000 0.889 145 D CB 0.509 41.315 40.800 0.010 0.000 1.199 145 D HN 0.458 nan 8.370 nan 0.000 0.436 146 R N 0.986 121.475 120.500 -0.018 0.000 2.686 146 R HA 0.397 4.737 4.340 0.000 0.000 0.283 146 R C -2.309 173.949 176.300 -0.070 0.000 0.978 146 R CA -1.583 54.488 56.100 -0.048 0.000 0.897 146 R CB 1.757 32.014 30.300 -0.071 0.000 1.192 146 R HN 0.288 nan 8.270 nan 0.000 0.457 147 P HA -0.017 nan 4.420 nan 0.000 0.266 147 P C 0.275 177.509 177.300 -0.111 0.000 1.195 147 P CA 0.096 63.143 63.100 -0.087 0.000 0.768 147 P CB 0.825 32.461 31.700 -0.108 0.000 0.838 148 A N 2.986 125.777 122.820 -0.048 0.000 1.903 148 A HA -0.265 4.055 4.320 0.000 0.000 0.219 148 A C 1.942 179.467 177.584 -0.098 0.000 1.191 148 A CA 1.659 53.652 52.037 -0.074 0.000 0.638 148 A CB -1.599 17.376 19.000 -0.042 0.000 0.823 148 A HN 0.581 nan 8.150 nan 0.000 0.451 149 F N 0.515 120.393 119.950 -0.121 0.000 2.216 149 F HA -0.074 4.453 4.527 0.000 0.000 0.300 149 F C 2.523 178.291 175.800 -0.054 0.000 1.085 149 F CA 1.086 59.092 58.000 0.011 0.000 1.326 149 F CB -0.239 38.882 39.000 0.203 0.000 1.027 149 F HN 0.257 nan 8.300 nan 0.000 0.497 150 A N -0.975 121.738 122.820 -0.179 0.000 1.968 150 A HA -0.127 4.193 4.320 0.000 0.000 0.217 150 A C 2.033 179.524 177.584 -0.155 0.000 1.169 150 A CA 1.887 53.724 52.037 -0.333 0.000 0.638 150 A CB -1.239 17.326 19.000 -0.724 0.000 0.812 150 A HN 0.426 nan 8.150 nan 0.000 0.446 151 T N -2.874 111.566 114.554 -0.189 0.000 3.069 151 T HA 0.178 4.528 4.350 0.000 0.000 0.252 151 T C 0.383 174.921 174.700 -0.270 0.000 1.053 151 T CA -0.285 61.708 62.100 -0.178 0.000 0.964 151 T CB -0.643 68.137 68.868 -0.147 0.000 1.005 151 T HN 0.413 nan 8.240 nan 0.000 0.532 152 N N 1.898 120.330 118.700 -0.446 0.000 2.479 152 N HA 0.078 4.818 4.740 0.000 0.000 0.257 152 N C 1.039 176.151 175.510 -0.664 0.000 1.232 152 N CA -0.549 52.034 53.050 -0.780 0.000 0.920 152 N CB 0.689 38.173 38.487 -1.672 0.000 1.105 152 N HN 0.139 nan 8.380 nan 0.000 0.444 153 Q N 1.365 120.847 119.800 -0.531 0.000 2.137 153 Q HA -0.011 4.329 4.340 0.000 0.000 0.198 153 Q C -0.071 175.801 176.000 -0.213 0.000 0.960 153 Q CA 0.606 56.227 55.803 -0.304 0.000 0.847 153 Q CB -0.083 28.520 28.738 -0.226 0.000 0.915 153 Q HN 0.638 nan 8.270 nan 0.000 0.448 154 F N 0.285 120.094 119.950 -0.234 0.000 2.943 154 F HA -0.226 4.301 4.527 0.000 0.000 0.258 154 F C 0.257 175.908 175.800 -0.249 0.000 0.995 154 F CA -0.077 57.771 58.000 -0.254 0.000 0.896 154 F CB -2.027 36.796 39.000 -0.296 0.000 0.821 154 F HN 0.091 nan 8.300 nan 0.000 0.828 155 L N 1.134 122.296 121.223 -0.102 0.000 2.601 155 L HA 0.161 4.501 4.340 0.000 0.000 0.277 155 L C 1.179 177.895 176.870 -0.257 0.000 1.219 155 L CA 0.155 54.898 54.840 -0.163 0.000 0.915 155 L CB 0.435 42.398 42.059 -0.160 0.000 1.160 155 L HN 0.491 nan 8.230 nan 0.000 0.494 156 A N 7.839 130.448 122.820 -0.353 0.000 2.524 156 A HA 0.332 4.652 4.320 0.000 0.000 0.250 156 A C -1.998 175.150 177.584 -0.727 0.000 1.078 156 A CA -1.053 50.550 52.037 -0.723 0.000 0.761 156 A CB -0.483 18.079 19.000 -0.730 0.000 1.012 156 A HN 0.501 nan 8.150 nan 0.000 0.500 157 P HA 0.156 nan 4.420 nan 0.000 0.272 157 P C 0.277 177.316 177.300 -0.435 0.000 1.223 157 P CA -0.212 62.545 63.100 -0.573 0.000 0.784 157 P CB 0.768 32.181 31.700 -0.480 0.000 0.923 158 K N 0.621 120.911 120.400 -0.182 0.000 2.148 158 K HA -0.108 4.212 4.320 0.000 0.000 0.204 158 K C 1.350 177.983 176.600 0.055 0.000 1.050 158 K CA 0.930 57.183 56.287 -0.058 0.000 0.942 158 K CB -0.095 32.382 32.500 -0.038 0.000 0.724 158 K HN 0.531 nan 8.250 nan 0.000 0.446 159 R N 0.630 121.187 120.500 0.095 0.000 2.863 159 R HA 0.225 4.565 4.340 0.000 0.000 0.273 159 R C -0.325 176.204 176.300 0.382 0.000 1.057 159 R CA -0.048 56.169 56.100 0.196 0.000 1.191 159 R CB 0.264 30.673 30.300 0.182 0.000 1.104 159 R HN -0.087 nan 8.270 nan 0.000 0.519 160 A N 1.939 124.915 122.820 0.261 0.000 2.483 160 A HA 0.283 4.603 4.320 0.000 0.000 0.238 160 A C -2.009 175.651 177.584 0.128 0.000 1.070 160 A CA -1.344 50.809 52.037 0.194 0.000 0.770 160 A CB -0.383 18.663 19.000 0.076 0.000 1.008 160 A HN 0.646 nan 8.150 nan 0.000 0.497 161 P HA 0.075 nan 4.420 nan 0.000 0.268 161 P C -0.092 176.984 177.300 -0.373 0.000 1.205 161 P CA -0.081 62.538 63.100 -0.802 0.000 0.771 161 P CB 0.542 31.741 31.700 -0.835 0.000 0.858 162 D N 0.188 120.390 120.400 -0.330 0.000 2.234 162 D HA -0.061 4.580 4.640 0.000 0.000 0.205 162 D C 0.132 176.477 176.300 0.074 0.000 0.962 162 D CA 1.685 55.669 54.000 -0.027 0.000 0.855 162 D CB 0.053 40.917 40.800 0.106 0.000 0.951 162 D HN 0.381 nan 8.370 nan 0.000 0.500 163 Y N 0.003 120.209 120.300 -0.156 0.000 2.571 163 Y HA 0.383 4.933 4.550 0.000 0.000 0.341 163 Y C -1.607 174.184 175.900 -0.181 0.000 1.076 163 Y CA -0.963 57.066 58.100 -0.118 0.000 1.029 163 Y CB 1.568 40.009 38.460 -0.031 0.000 1.308 163 Y HN -0.326 nan 8.280 nan 0.000 0.461 164 Q N 4.126 123.368 119.800 -0.930 0.000 2.281 164 Q HA 0.705 5.045 4.340 0.000 0.000 0.263 164 Q C -2.455 173.020 176.000 -0.875 0.000 0.989 164 Q CA -0.709 54.662 55.803 -0.719 0.000 0.852 164 Q CB 2.495 30.985 28.738 -0.414 0.000 1.337 164 Q HN 0.708 nan 8.270 nan 0.000 0.418 165 V N 3.149 122.705 119.914 -0.597 0.000 2.851 165 V HA 0.409 4.529 4.120 0.000 0.000 0.307 165 V C -1.752 174.230 176.094 -0.186 0.000 1.129 165 V CA -0.619 61.452 62.300 -0.382 0.000 0.932 165 V CB 2.365 33.995 31.823 -0.322 0.000 1.024 165 V HN 0.859 nan 8.190 nan 0.000 0.426 166 D N 4.149 124.474 120.400 -0.125 0.000 2.264 166 D HA 0.505 5.145 4.640 0.000 0.000 0.250 166 D C -0.486 175.792 176.300 -0.036 0.000 1.113 166 D CA 0.252 54.212 54.000 -0.067 0.000 0.871 166 D CB 1.870 42.638 40.800 -0.054 0.000 1.167 166 D HN 0.328 nan 8.370 nan 0.000 0.447 167 V N 4.857 124.761 119.914 -0.018 0.000 2.357 167 V HA 0.305 4.425 4.120 0.000 0.000 0.281 167 V C -2.264 173.832 176.094 0.004 0.000 1.015 167 V CA -1.596 60.701 62.300 -0.005 0.000 0.827 167 V CB 1.563 33.386 31.823 -0.001 0.000 1.018 167 V HN 0.428 nan 8.190 nan 0.000 0.432 168 P HA 0.246 nan 4.420 nan 0.000 0.276 168 P C -0.618 176.689 177.300 0.013 0.000 1.230 168 P CA -0.104 63.003 63.100 0.011 0.000 0.776 168 P CB 1.600 33.306 31.700 0.010 0.000 0.888 169 V N 2.832 122.757 119.914 0.018 0.000 2.311 169 V HA 0.150 4.270 4.120 0.000 0.000 0.275 169 V C 1.059 177.169 176.094 0.026 0.000 1.022 169 V CA -0.536 61.775 62.300 0.019 0.000 0.830 169 V CB 0.666 32.501 31.823 0.020 0.000 1.012 169 V HN 0.713 nan 8.190 nan 0.000 0.452 170 S N 3.263 118.978 115.700 0.026 0.000 2.558 170 S HA -0.030 4.440 4.470 0.000 0.000 0.291 170 S C 1.252 175.874 174.600 0.037 0.000 1.306 170 S CA 0.243 58.461 58.200 0.030 0.000 1.056 170 S CB 0.580 63.798 63.200 0.030 0.000 0.836 170 S HN 0.886 nan 8.310 nan 0.000 0.504 171 E N 1.846 122.067 120.200 0.035 0.000 2.265 171 E HA -0.158 4.192 4.350 0.000 0.000 0.196 171 E C 0.351 176.977 176.600 0.043 0.000 0.996 171 E CA 1.204 57.627 56.400 0.039 0.000 0.832 171 E CB 0.043 29.760 29.700 0.029 0.000 0.756 171 E HN 0.728 nan 8.360 nan 0.000 0.491 172 D N 0.061 120.487 120.400 0.042 0.000 2.349 172 D HA -0.041 4.599 4.640 0.000 0.000 0.214 172 D C 1.580 177.917 176.300 0.062 0.000 1.063 172 D CA -0.061 53.967 54.000 0.048 0.000 0.847 172 D CB 0.356 41.180 40.800 0.040 0.000 0.933 172 D HN 0.174 nan 8.370 nan 0.000 0.513 173 L N 1.616 122.877 121.223 0.065 0.000 2.083 173 L HA -0.117 4.223 4.340 0.000 0.000 0.209 173 L C 2.217 179.166 176.870 0.132 0.000 1.083 173 L CA 1.398 56.286 54.840 0.081 0.000 0.752 173 L CB -0.562 41.532 42.059 0.058 0.000 0.899 173 L HN -0.026 nan 8.230 nan 0.000 0.433 174 A N -0.614 122.292 122.820 0.143 0.000 1.940 174 A HA -0.174 4.146 4.320 0.000 0.000 0.219 174 A C 2.443 180.161 177.584 0.223 0.000 1.176 174 A CA 1.851 54.036 52.037 0.247 0.000 0.631 174 A CB -1.098 18.002 19.000 0.167 0.000 0.814 174 A HN 0.548 nan 8.150 nan 0.000 0.446 175 A N -1.084 121.814 122.820 0.129 0.000 1.969 175 A HA 0.064 4.385 4.320 0.000 0.000 0.218 175 A C 2.107 179.730 177.584 0.066 0.000 1.169 175 A CA 1.668 53.756 52.037 0.085 0.000 0.635 175 A CB -0.402 18.634 19.000 0.059 0.000 0.810 175 A HN 0.598 nan 8.150 nan 0.000 0.445 176 L N -2.367 118.903 121.223 0.078 0.000 2.130 176 L HA 0.068 4.408 4.340 0.000 0.000 0.200 176 L C 2.251 179.142 176.870 0.036 0.000 1.075 176 L CA 1.801 56.675 54.840 0.057 0.000 0.768 176 L CB -0.826 41.273 42.059 0.067 0.000 0.933 176 L HN 0.459 nan 8.230 nan 0.000 0.451 177 Y N 1.603 121.881 120.300 -0.037 0.000 2.114 177 Y HA -0.332 4.218 4.550 0.000 0.000 0.282 177 Y C 2.697 178.480 175.900 -0.196 0.000 1.165 177 Y CA 2.543 60.579 58.100 -0.106 0.000 1.148 177 Y CB -0.291 38.071 38.460 -0.163 0.000 0.972 177 Y HN 0.335 nan 8.280 nan 0.000 0.504 178 R N 0.230 120.601 120.500 -0.215 0.000 2.237 178 R HA -0.108 4.232 4.340 0.000 0.000 0.219 178 R C 1.760 177.911 176.300 -0.248 0.000 1.080 178 R CA 1.599 57.523 56.100 -0.294 0.000 0.995 178 R CB -1.011 29.274 30.300 -0.025 0.000 0.875 178 R HN 0.435 nan 8.270 nan 0.000 0.462 179 L N 1.022 122.146 121.223 -0.166 0.000 2.353 179 L HA -0.046 4.294 4.340 0.000 0.000 0.220 179 L C 1.827 178.621 176.870 -0.125 0.000 1.133 179 L CA 0.836 55.614 54.840 -0.103 0.000 0.798 179 L CB -0.305 41.734 42.059 -0.034 0.000 0.922 179 L HN 0.216 nan 8.230 nan 0.000 0.445 180 S N -0.561 114.994 115.700 -0.242 0.000 2.515 180 S HA 0.056 4.526 4.470 0.000 0.000 0.231 180 S C 1.525 175.965 174.600 -0.267 0.000 0.987 180 S CA 1.026 59.109 58.200 -0.195 0.000 0.936 180 S CB 0.281 63.349 63.200 -0.221 0.000 0.766 180 S HN 0.726 nan 8.310 nan 0.000 0.528 181 G N 0.810 109.411 108.800 -0.332 0.000 3.611 181 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 181 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 181 G C -0.334 174.308 174.900 -0.430 0.000 1.023 181 G CA -0.282 44.636 45.100 -0.303 0.000 0.887 181 G HN 0.388 nan 8.290 nan 0.000 0.420 182 D N 1.323 121.235 120.400 -0.814 0.000 2.383 182 D HA 0.404 5.044 4.640 0.000 0.000 0.245 182 D C 1.435 177.546 176.300 -0.316 0.000 1.263 182 D CA -0.376 53.050 54.000 -0.956 0.000 0.936 182 D CB 0.600 40.632 40.800 -1.281 0.000 1.053 182 D HN 0.048 nan 8.370 nan 0.000 0.507 183 R N 2.311 122.707 120.500 -0.173 0.000 2.310 183 R HA 0.051 4.392 4.340 0.000 0.000 0.202 183 R C 0.271 176.523 176.300 -0.081 0.000 0.933 183 R CA -0.290 55.759 56.100 -0.086 0.000 1.054 183 R CB -1.129 29.131 30.300 -0.067 0.000 0.985 183 R HN 0.386 nan 8.270 nan 0.000 0.489 184 N N 2.519 121.179 118.700 -0.066 0.000 2.132 184 N HA -0.103 4.637 4.740 0.000 0.000 0.280 184 N C -1.739 173.638 175.510 -0.222 0.000 1.318 184 N CA -0.676 52.303 53.050 -0.118 0.000 0.822 184 N CB 0.893 39.360 38.487 -0.033 0.000 1.058 184 N HN -0.035 nan 8.380 nan 0.000 0.489 185 P HA -0.100 nan 4.420 nan 0.000 0.225 185 P C 1.499 178.588 177.300 -0.352 0.000 1.148 185 P CA 0.199 62.965 63.100 -0.556 0.000 0.779 185 P CB 0.212 31.267 31.700 -1.076 0.000 0.780 186 L N -0.016 121.084 121.223 -0.206 0.000 2.081 186 L HA -0.216 4.124 4.340 0.000 0.000 0.212 186 L C 1.683 178.546 176.870 -0.011 0.000 1.080 186 L CA 2.130 57.049 54.840 0.133 0.000 0.754 186 L CB -1.195 40.952 42.059 0.148 0.000 0.893 186 L HN -0.069 nan 8.230 nan 0.000 0.433 187 Q N -2.047 117.658 119.800 -0.158 0.000 2.360 187 Q HA 0.179 4.520 4.340 0.000 0.000 0.202 187 Q C 1.467 177.417 176.000 -0.084 0.000 0.915 187 Q CA 0.784 56.440 55.803 -0.245 0.000 0.943 187 Q CB 0.632 28.935 28.738 -0.725 0.000 1.064 187 Q HN 0.589 nan 8.270 nan 0.000 0.511 188 I N -1.383 119.164 120.570 -0.039 0.000 4.578 188 I HA 0.128 4.298 4.170 0.000 0.000 0.312 188 I C -0.764 175.364 176.117 0.018 0.000 1.224 188 I CA 0.128 61.429 61.300 0.001 0.000 1.318 188 I CB 1.081 39.082 38.000 0.001 0.000 1.388 188 I HN -0.131 nan 8.210 nan 0.000 0.461 189 D N 1.392 121.803 120.400 0.019 0.000 2.396 189 D HA 0.282 4.922 4.640 0.000 0.000 0.225 189 D C -1.902 174.473 176.300 0.125 0.000 1.121 189 D CA -2.531 51.505 54.000 0.060 0.000 0.853 189 D CB 1.782 42.610 40.800 0.046 0.000 1.043 189 D HN 0.027 nan 8.370 nan 0.000 0.500 190 P HA -0.087 nan 4.420 nan 0.000 0.219 190 P C 0.946 178.318 177.300 0.121 0.000 1.146 190 P CA 0.821 63.984 63.100 0.105 0.000 0.808 190 P CB 0.336 32.077 31.700 0.069 0.000 0.779 191 N N -1.863 116.909 118.700 0.121 0.000 2.270 191 N HA -0.110 4.630 4.740 0.000 0.000 0.181 191 N C 1.321 176.914 175.510 0.138 0.000 1.016 191 N CA 0.673 53.789 53.050 0.109 0.000 0.870 191 N CB -0.535 38.007 38.487 0.092 0.000 0.979 191 N HN -0.014 nan 8.380 nan 0.000 0.431 192 F N 0.427 120.396 119.950 0.032 0.000 2.219 192 F HA 0.232 4.759 4.527 0.000 0.000 0.294 192 F C 2.106 177.943 175.800 0.062 0.000 1.086 192 F CA 0.836 58.856 58.000 0.032 0.000 1.330 192 F CB -0.321 38.694 39.000 0.024 0.000 1.047 192 F HN 0.033 nan 8.300 nan 0.000 0.495 193 A N 0.396 123.413 122.820 0.328 0.000 1.933 193 A HA -0.245 4.075 4.320 0.000 0.000 0.218 193 A C 2.261 179.962 177.584 0.196 0.000 1.175 193 A CA 1.886 54.104 52.037 0.302 0.000 0.628 193 A CB -0.848 18.325 19.000 0.288 0.000 0.814 193 A HN 0.455 nan 8.150 nan 0.000 0.444 194 K N -0.427 120.042 120.400 0.115 0.000 2.097 194 K HA -0.117 4.203 4.320 0.000 0.000 0.206 194 K C 1.952 178.529 176.600 -0.038 0.000 1.049 194 K CA 1.519 57.831 56.287 0.043 0.000 0.933 194 K CB -0.582 31.938 32.500 0.032 0.000 0.717 194 K HN 0.358 nan 8.250 nan 0.000 0.442 195 G N 0.185 108.928 108.800 -0.094 0.000 2.448 195 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 195 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 195 G C 1.360 176.145 174.900 -0.190 0.000 1.127 195 G CA 0.719 45.711 45.100 -0.180 0.000 0.766 195 G HN 0.430 nan 8.290 nan 0.000 0.552 196 A N -0.358 122.369 122.820 -0.154 0.000 2.278 196 A HA 0.365 4.685 4.320 0.000 0.000 0.212 196 A C 1.332 178.675 177.584 -0.402 0.000 1.213 196 A CA 0.755 52.697 52.037 -0.159 0.000 0.840 196 A CB -0.122 18.934 19.000 0.092 0.000 0.866 196 A HN 0.211 nan 8.150 nan 0.000 0.489 197 K N -1.807 118.416 120.400 -0.296 0.000 3.291 197 K HA -0.158 4.162 4.320 0.000 0.000 0.290 197 K C -1.174 175.167 176.600 -0.431 0.000 1.235 197 K CA 0.772 56.856 56.287 -0.338 0.000 0.848 197 K CB -2.352 29.935 32.500 -0.356 0.000 1.295 197 K HN 0.450 nan 8.250 nan 0.000 0.497 198 F N 1.236 121.230 119.950 0.073 0.000 2.469 198 F HA 0.281 4.808 4.527 0.000 0.000 0.332 198 F C -0.851 175.026 175.800 0.128 0.000 1.103 198 F CA -2.340 55.748 58.000 0.145 0.000 0.979 198 F CB 0.946 40.052 39.000 0.177 0.000 1.137 198 F HN -0.230 nan 8.300 nan 0.000 0.463 199 P HA -0.057 nan 4.420 nan 0.000 0.233 199 P C -0.643 176.691 177.300 0.057 0.000 1.167 199 P CA 0.923 64.088 63.100 0.107 0.000 0.770 199 P CB 0.353 32.059 31.700 0.010 0.000 0.837 200 K N -2.027 118.461 120.400 0.147 0.000 2.607 200 K HA 0.509 4.829 4.320 0.000 0.000 0.287 200 K C -3.506 173.259 176.600 0.275 0.000 0.996 200 K CA -2.391 53.965 56.287 0.115 0.000 0.876 200 K CB 0.576 33.041 32.500 -0.058 0.000 1.496 200 K HN -0.393 nan 8.250 nan 0.000 0.415 201 P HA 0.019 nan 4.420 nan 0.000 0.265 201 P C -0.249 177.118 177.300 0.112 0.000 1.193 201 P CA -0.064 63.114 63.100 0.130 0.000 0.765 201 P CB 0.202 31.945 31.700 0.072 0.000 0.823 202 I N 0.467 120.973 120.570 -0.107 0.000 2.970 202 I HA 0.434 4.605 4.170 0.000 0.000 0.310 202 I C -0.082 175.865 176.117 -0.284 0.000 1.010 202 I CA -1.182 59.925 61.300 -0.322 0.000 1.228 202 I CB 0.542 38.119 38.000 -0.705 0.000 1.433 202 I HN 0.036 nan 8.210 nan 0.000 0.573 203 L N 2.920 123.971 121.223 -0.287 0.000 2.371 203 L HA 0.303 4.643 4.340 0.000 0.000 0.272 203 L C -0.195 176.494 176.870 -0.301 0.000 1.124 203 L CA 0.166 54.872 54.840 -0.224 0.000 0.816 203 L CB 0.176 42.151 42.059 -0.140 0.000 1.129 203 L HN 0.514 nan 8.230 nan 0.000 0.448 204 H N 3.483 122.419 119.070 -0.223 0.000 3.125 204 H HA 0.058 4.614 4.556 0.000 0.000 0.310 204 H C 1.320 176.434 175.328 -0.357 0.000 0.980 204 H CA 0.992 56.892 56.048 -0.247 0.000 1.422 204 H CB 0.408 30.035 29.762 -0.226 0.000 1.432 204 H HN 0.843 nan 8.280 nan 0.000 0.577 205 G N 3.135 111.724 108.800 -0.351 0.000 2.469 205 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 205 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 205 G C 1.389 175.948 174.900 -0.567 0.000 1.150 205 G CA 0.699 45.300 45.100 -0.831 0.000 0.763 205 G HN 0.487 nan 8.290 nan 0.000 0.561 206 M N 0.012 119.400 119.600 -0.352 0.000 2.460 206 M HA 0.071 4.551 4.480 0.000 0.000 0.263 206 M C 2.485 178.683 176.300 -0.169 0.000 1.071 206 M CA 0.078 55.218 55.300 -0.267 0.000 1.096 206 M CB -1.353 31.036 32.600 -0.352 0.000 1.408 206 M HN 0.423 nan 8.290 nan 0.000 0.463 207 C N 0.440 119.460 119.300 -0.467 0.000 2.522 207 C HA -0.073 4.387 4.460 0.000 0.000 0.280 207 C C 2.743 177.617 174.990 -0.194 0.000 1.303 207 C CA 1.363 59.962 59.018 -0.697 0.000 1.709 207 C CB -0.827 26.279 27.740 -1.056 0.000 2.071 207 C HN 0.528 nan 8.230 nan 0.000 0.492 208 T N -0.455 114.050 114.554 -0.081 0.000 2.737 208 T HA -0.227 4.123 4.350 0.000 0.000 0.269 208 T C 1.479 176.301 174.700 0.204 0.000 1.040 208 T CA 2.240 64.380 62.100 0.067 0.000 1.142 208 T CB -0.567 68.366 68.868 0.109 0.000 0.861 208 T HN 0.736 nan 8.240 nan 0.000 0.456 209 Y N 1.492 121.870 120.300 0.130 0.000 2.184 209 Y HA 0.072 4.622 4.550 0.000 0.000 0.290 209 Y C 2.592 178.576 175.900 0.140 0.000 1.129 209 Y CA 1.259 59.484 58.100 0.208 0.000 1.144 209 Y CB -0.662 37.949 38.460 0.251 0.000 0.995 209 Y HN 0.198 nan 8.280 nan 0.000 0.513 210 G N -0.209 108.784 108.800 0.322 0.000 2.403 210 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 210 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 210 G C 1.661 176.593 174.900 0.052 0.000 1.154 210 G CA 0.908 46.135 45.100 0.211 0.000 0.784 210 G HN 0.404 nan 8.290 nan 0.000 0.538 211 L N 0.763 121.994 121.223 0.014 0.000 1.994 211 L HA -0.108 4.232 4.340 0.000 0.000 0.208 211 L C 3.241 180.100 176.870 -0.017 0.000 1.071 211 L CA 1.364 56.194 54.840 -0.017 0.000 0.745 211 L CB -0.428 41.621 42.059 -0.017 0.000 0.892 211 L HN 0.184 nan 8.230 nan 0.000 0.431 212 S N -0.112 115.578 115.700 -0.016 0.000 2.359 212 S HA -0.226 4.244 4.470 0.000 0.000 0.224 212 S C 2.164 176.634 174.600 -0.217 0.000 1.035 212 S CA 1.312 59.447 58.200 -0.108 0.000 1.018 212 S CB -0.423 62.736 63.200 -0.070 0.000 0.876 212 S HN 0.514 nan 8.310 nan 0.000 0.448 213 A N 1.987 124.713 122.820 -0.158 0.000 1.883 213 A HA -0.168 4.152 4.320 0.000 0.000 0.217 213 A C 2.088 179.745 177.584 0.121 0.000 1.186 213 A CA 1.622 53.651 52.037 -0.013 0.000 0.624 213 A CB -0.545 18.606 19.000 0.251 0.000 0.822 213 A HN 0.309 nan 8.150 nan 0.000 0.444 214 K N -0.043 120.386 120.400 0.050 0.000 2.009 214 K HA -0.153 4.167 4.320 0.000 0.000 0.210 214 K C 2.201 178.824 176.600 0.039 0.000 1.049 214 K CA 1.624 57.916 56.287 0.008 0.000 0.929 214 K CB -0.549 31.909 32.500 -0.070 0.000 0.714 214 K HN 0.379 nan 8.250 nan 0.000 0.440 215 A N 1.235 124.068 122.820 0.022 0.000 1.933 215 A HA -0.122 4.198 4.320 0.000 0.000 0.218 215 A C 2.355 179.994 177.584 0.091 0.000 1.175 215 A CA 1.254 53.324 52.037 0.055 0.000 0.628 215 A CB -0.466 18.558 19.000 0.041 0.000 0.814 215 A HN 0.316 nan 8.150 nan 0.000 0.444 216 L N -0.865 120.395 121.223 0.060 0.000 2.056 216 L HA -0.120 4.220 4.340 0.000 0.000 0.207 216 L C 2.410 179.399 176.870 0.199 0.000 1.078 216 L CA 1.080 56.005 54.840 0.142 0.000 0.749 216 L CB -0.438 41.593 42.059 -0.046 0.000 0.901 216 L HN 0.342 nan 8.230 nan 0.000 0.433 217 I N -0.125 120.564 120.570 0.199 0.000 2.286 217 I HA -0.300 3.870 4.170 0.000 0.000 0.248 217 I C 1.918 178.098 176.117 0.106 0.000 1.115 217 I CA 1.149 62.569 61.300 0.200 0.000 1.392 217 I CB -0.338 37.790 38.000 0.213 0.000 1.065 217 I HN 0.260 nan 8.210 nan 0.000 0.418 218 D N 0.464 120.904 120.400 0.067 0.000 2.264 218 D HA -0.178 4.462 4.640 0.000 0.000 0.208 218 D C 2.054 178.275 176.300 -0.131 0.000 0.966 218 D CA 1.119 55.129 54.000 0.015 0.000 0.864 218 D CB 0.070 40.893 40.800 0.038 0.000 0.933 218 D HN 0.228 nan 8.370 nan 0.000 0.499 219 K N -0.772 119.459 120.400 -0.281 0.000 2.262 219 K HA 0.087 4.407 4.320 0.000 0.000 0.200 219 K C 1.190 177.369 176.600 -0.701 0.000 1.058 219 K CA 0.538 56.396 56.287 -0.715 0.000 0.974 219 K CB -0.043 31.599 32.500 -1.429 0.000 0.910 219 K HN -0.060 nan 8.250 nan 0.000 0.484 220 F N 0.143 120.009 119.950 -0.140 0.000 2.720 220 F HA 0.433 4.960 4.527 0.000 0.000 0.301 220 F C 1.032 176.819 175.800 -0.022 0.000 1.103 220 F CA 0.348 58.300 58.000 -0.081 0.000 1.291 220 F CB 0.772 39.736 39.000 -0.060 0.000 1.086 220 F HN 0.247 nan 8.300 nan 0.000 0.592 221 G N 0.546 109.428 108.800 0.137 0.000 2.660 221 G HA2 -0.169 3.791 3.960 0.000 0.000 0.247 221 G HA3 -0.169 3.791 3.960 0.000 0.000 0.247 221 G C -0.407 174.585 174.900 0.155 0.000 1.328 221 G CA -1.009 44.159 45.100 0.113 0.000 0.884 221 G HN -0.141 nan 8.290 nan 0.000 0.531 222 M N 0.337 119.996 119.600 0.097 0.000 2.243 222 M HA 0.564 5.044 4.480 0.000 0.000 0.341 222 M C 0.316 176.609 176.300 -0.013 0.000 1.130 222 M CA -0.048 55.287 55.300 0.058 0.000 1.162 222 M CB 0.208 32.893 32.600 0.141 0.000 1.497 222 M HN 0.693 nan 8.290 nan 0.000 0.456 223 F N 1.634 121.579 119.950 -0.008 0.000 2.563 223 F HA 0.535 5.062 4.527 0.000 0.000 0.316 223 F C 0.305 176.049 175.800 -0.094 0.000 1.076 223 F CA -1.243 56.699 58.000 -0.095 0.000 0.921 223 F CB 0.633 39.618 39.000 -0.025 0.000 1.209 223 F HN 0.610 nan 8.300 nan 0.000 0.462 224 N N -0.470 118.242 118.700 0.019 0.000 2.187 224 N HA 0.220 4.960 4.740 0.000 0.000 0.212 224 N C -0.896 174.675 175.510 0.101 0.000 1.152 224 N CA -0.162 52.925 53.050 0.062 0.000 0.872 224 N CB 0.553 38.968 38.487 -0.120 0.000 1.025 224 N HN 0.854 nan 8.380 nan 0.000 0.514 225 E N 0.048 120.333 120.200 0.142 0.000 2.335 225 E HA 0.515 4.865 4.350 0.000 0.000 0.280 225 E C -1.980 174.564 176.600 -0.093 0.000 0.918 225 E CA -0.636 55.677 56.400 -0.145 0.000 0.765 225 E CB 2.133 31.495 29.700 -0.564 0.000 1.218 225 E HN 0.195 nan 8.360 nan 0.000 0.425 226 I N 2.891 123.450 120.570 -0.018 0.000 2.775 226 I HA 0.485 4.655 4.170 0.000 0.000 0.295 226 I C -2.094 174.245 176.117 0.370 0.000 1.287 226 I CA -0.459 60.904 61.300 0.106 0.000 1.029 226 I CB 1.545 39.490 38.000 -0.091 0.000 1.282 226 I HN 0.343 nan 8.210 nan 0.000 0.426 227 K N 5.953 126.601 120.400 0.414 0.000 2.498 227 K HA 0.890 5.210 4.320 0.000 0.000 0.254 227 K C -2.229 174.442 176.600 0.119 0.000 0.933 227 K CA -0.487 56.052 56.287 0.420 0.000 0.806 227 K CB 2.371 35.237 32.500 0.609 0.000 1.301 227 K HN 0.785 nan 8.250 nan 0.000 0.432 228 A N 3.272 126.139 122.820 0.078 0.000 2.589 228 A HA 0.529 4.849 4.320 0.000 0.000 0.296 228 A C -1.616 175.770 177.584 -0.330 0.000 1.062 228 A CA -0.811 51.113 52.037 -0.188 0.000 0.686 228 A CB 1.566 20.435 19.000 -0.218 0.000 1.282 228 A HN 0.742 nan 8.150 nan 0.000 0.404 229 R N 1.243 121.534 120.500 -0.347 0.000 2.346 229 R HA 0.611 4.951 4.340 0.000 0.000 0.311 229 R C -1.686 174.393 176.300 -0.370 0.000 0.983 229 R CA -0.488 55.420 56.100 -0.320 0.000 0.880 229 R CB 0.481 30.692 30.300 -0.147 0.000 1.100 229 R HN 0.509 nan 8.270 nan 0.000 0.453 230 F N 3.365 123.317 119.950 0.002 0.000 2.368 230 F HA 0.180 4.707 4.527 0.000 0.000 0.362 230 F C 1.370 177.138 175.800 -0.054 0.000 1.137 230 F CA -0.341 57.648 58.000 -0.020 0.000 1.161 230 F CB 1.659 40.648 39.000 -0.019 0.000 1.265 230 F HN 0.598 nan 8.300 nan 0.000 0.530 231 T N -1.146 113.452 114.554 0.074 0.000 3.001 231 T HA 0.474 4.824 4.350 0.000 0.000 0.251 231 T C 0.688 175.372 174.700 -0.027 0.000 1.040 231 T CA 0.132 62.224 62.100 -0.013 0.000 0.985 231 T CB 0.328 69.164 68.868 -0.052 0.000 1.011 231 T HN 0.607 nan 8.240 nan 0.000 0.509 232 G N 1.732 110.528 108.800 -0.006 0.000 2.746 232 G HA2 0.600 4.560 3.960 0.000 0.000 0.297 232 G HA3 0.600 4.560 3.960 0.000 0.000 0.297 232 G C -0.599 174.254 174.900 -0.078 0.000 1.426 232 G CA -1.216 43.860 45.100 -0.039 0.000 0.989 232 G HN 0.592 nan 8.290 nan 0.000 0.520 233 I N -0.654 119.821 120.570 -0.158 0.000 3.004 233 I HA 0.721 4.892 4.170 0.000 0.000 0.287 233 I C -0.548 175.344 176.117 -0.375 0.000 1.144 233 I CA -0.701 60.392 61.300 -0.344 0.000 1.353 233 I CB 1.191 38.854 38.000 -0.562 0.000 1.417 233 I HN 0.174 nan 8.210 nan 0.000 0.602 234 V N 3.754 123.385 119.914 -0.472 0.000 2.789 234 V HA 0.468 4.588 4.120 0.000 0.000 0.311 234 V C -0.741 175.068 176.094 -0.476 0.000 1.073 234 V CA -0.378 61.717 62.300 -0.342 0.000 0.921 234 V CB 1.784 33.512 31.823 -0.158 0.000 1.009 234 V HN 0.545 nan 8.190 nan 0.000 0.426 235 F N 3.550 123.461 119.950 -0.066 0.000 2.443 235 F HA 0.597 5.124 4.527 0.000 0.000 0.335 235 F C -2.210 173.566 175.800 -0.040 0.000 1.104 235 F CA -2.703 55.259 58.000 -0.063 0.000 1.013 235 F CB 1.499 40.477 39.000 -0.037 0.000 1.136 235 F HN 0.256 nan 8.300 nan 0.000 0.470 236 P HA 0.195 nan 4.420 nan 0.000 0.265 236 P C 0.652 178.006 177.300 0.091 0.000 1.193 236 P CA 1.052 64.204 63.100 0.088 0.000 0.765 236 P CB 0.628 32.371 31.700 0.073 0.000 0.823 237 G N 1.312 110.151 108.800 0.064 0.000 2.213 237 G HA2 -0.191 3.769 3.960 0.000 0.000 0.226 237 G HA3 -0.191 3.769 3.960 0.000 0.000 0.226 237 G C 0.118 175.050 174.900 0.052 0.000 0.992 237 G CA -0.351 44.779 45.100 0.050 0.000 0.632 237 G HN 0.536 nan 8.290 nan 0.000 0.511 238 E N 0.532 120.775 120.200 0.072 0.000 2.345 238 E HA 0.516 4.866 4.350 0.000 0.000 0.259 238 E C -0.355 176.273 176.600 0.047 0.000 1.117 238 E CA 0.045 56.487 56.400 0.070 0.000 0.913 238 E CB 0.693 30.454 29.700 0.102 0.000 1.057 238 E HN 0.101 nan 8.360 nan 0.000 0.432 239 T N 1.963 116.542 114.554 0.043 0.000 2.758 239 T HA 0.334 4.684 4.350 0.000 0.000 0.285 239 T C 0.015 174.736 174.700 0.036 0.000 0.981 239 T CA -0.537 61.581 62.100 0.030 0.000 0.965 239 T CB 0.240 69.120 68.868 0.021 0.000 0.927 239 T HN 0.188 nan 8.240 nan 0.000 0.448 240 L N 3.172 124.414 121.223 0.032 0.000 2.418 240 L HA 0.578 4.918 4.340 0.000 0.000 0.265 240 L C 0.693 177.579 176.870 0.026 0.000 1.143 240 L CA -0.711 54.155 54.840 0.044 0.000 0.809 240 L CB 0.807 42.893 42.059 0.046 0.000 1.124 240 L HN 0.423 nan 8.230 nan 0.000 0.456 241 R N 1.651 122.176 120.500 0.041 0.000 2.435 241 R HA 0.490 4.830 4.340 0.000 0.000 0.308 241 R C -1.604 174.692 176.300 -0.006 0.000 0.975 241 R CA -0.530 55.559 56.100 -0.017 0.000 0.867 241 R CB 1.568 31.837 30.300 -0.052 0.000 1.171 241 R HN 0.412 nan 8.270 nan 0.000 0.470 242 V N 6.008 125.898 119.914 -0.040 0.000 2.432 242 V HA 0.329 4.449 4.120 0.000 0.000 0.275 242 V C -0.424 175.611 176.094 -0.098 0.000 1.043 242 V CA -0.584 61.716 62.300 -0.001 0.000 0.925 242 V CB 1.291 33.111 31.823 -0.005 0.000 0.985 242 V HN 0.562 nan 8.190 nan 0.000 0.466 243 L N 4.714 125.917 121.223 -0.034 0.000 2.341 243 L HA 0.876 5.216 4.340 0.000 0.000 0.278 243 L C 0.109 176.883 176.870 -0.161 0.000 1.005 243 L CA -0.248 54.448 54.840 -0.241 0.000 0.818 243 L CB 1.561 43.463 42.059 -0.261 0.000 1.259 243 L HN 0.795 nan 8.230 nan 0.000 0.418 244 A N 3.357 125.950 122.820 -0.379 0.000 2.449 244 A HA 0.836 5.156 4.320 0.000 0.000 0.302 244 A C -1.914 175.518 177.584 -0.253 0.000 1.048 244 A CA -0.577 51.428 52.037 -0.052 0.000 0.708 244 A CB 1.405 20.585 19.000 0.301 0.000 1.274 244 A HN 0.600 nan 8.150 nan 0.000 0.410 245 W N 1.881 123.212 121.300 0.052 0.000 2.715 245 W HA 0.359 5.019 4.660 0.000 0.000 0.331 245 W C -0.161 176.303 176.519 -0.093 0.000 1.031 245 W CA -0.833 56.522 57.345 0.017 0.000 1.237 245 W CB 2.059 31.527 29.460 0.014 0.000 1.378 245 W HN 0.807 nan 8.180 nan 0.000 0.454 246 K N 2.616 123.085 120.400 0.115 0.000 2.338 246 K HA 0.053 4.373 4.320 0.000 0.000 0.290 246 K C 0.808 177.449 176.600 0.069 0.000 1.069 246 K CA 0.475 56.763 56.287 0.002 0.000 0.941 246 K CB 0.830 33.356 32.500 0.045 0.000 1.023 246 K HN 0.295 nan 8.250 nan 0.000 0.477 247 E N 1.546 121.767 120.200 0.034 0.000 2.431 247 E HA 0.044 4.394 4.350 0.000 0.000 0.200 247 E C -0.234 176.384 176.600 0.031 0.000 0.995 247 E CA 0.272 56.697 56.400 0.042 0.000 0.915 247 E CB 0.782 30.502 29.700 0.032 0.000 0.930 247 E HN 0.738 nan 8.360 nan 0.000 0.496 248 S N -1.098 114.616 115.700 0.022 0.000 2.724 248 S HA 0.249 4.719 4.470 0.000 0.000 0.278 248 S C 0.139 174.751 174.600 0.020 0.000 1.190 248 S CA -0.744 57.471 58.200 0.026 0.000 0.860 248 S CB 0.794 64.014 63.200 0.033 0.000 1.206 248 S HN -0.242 nan 8.310 nan 0.000 0.507 249 D N 0.544 120.958 120.400 0.022 0.000 2.264 249 D HA -0.025 4.615 4.640 0.000 0.000 0.208 249 D C 0.557 176.865 176.300 0.014 0.000 0.966 249 D CA 1.095 55.107 54.000 0.019 0.000 0.864 249 D CB -0.082 40.730 40.800 0.019 0.000 0.933 249 D HN 0.446 nan 8.370 nan 0.000 0.499 250 D N -0.342 120.070 120.400 0.020 0.000 2.338 250 D HA 0.023 4.663 4.640 0.000 0.000 0.224 250 D C 0.096 176.410 176.300 0.024 0.000 0.967 250 D CA 0.771 54.787 54.000 0.026 0.000 0.896 250 D CB 0.798 41.630 40.800 0.052 0.000 1.028 250 D HN 0.028 nan 8.370 nan 0.000 0.493 251 T N 1.741 116.306 114.554 0.018 0.000 2.812 251 T HA 0.428 4.778 4.350 0.000 0.000 0.282 251 T C -0.122 174.531 174.700 -0.079 0.000 0.990 251 T CA -0.572 61.532 62.100 0.008 0.000 0.960 251 T CB 2.082 70.996 68.868 0.076 0.000 0.948 251 T HN -0.150 nan 8.240 nan 0.000 0.438 252 I N 3.823 124.301 120.570 -0.153 0.000 2.355 252 I HA 0.364 4.534 4.170 0.000 0.000 0.288 252 I C 0.138 176.187 176.117 -0.114 0.000 0.999 252 I CA -0.960 60.194 61.300 -0.243 0.000 1.163 252 I CB 1.042 38.730 38.000 -0.521 0.000 1.316 252 I HN 0.342 nan 8.210 nan 0.000 0.454 253 V N 7.765 127.675 119.914 -0.007 0.000 2.607 253 V HA 0.499 4.619 4.120 0.000 0.000 0.289 253 V C -0.081 176.224 176.094 0.352 0.000 1.053 253 V CA -0.324 62.001 62.300 0.040 0.000 0.996 253 V CB 1.336 33.153 31.823 -0.009 0.000 0.995 253 V HN 0.642 nan 8.190 nan 0.000 0.476 254 F N 1.920 121.916 119.950 0.076 0.000 2.685 254 F HA 0.849 5.376 4.527 0.000 0.000 0.315 254 F C -0.831 175.097 175.800 0.213 0.000 1.126 254 F CA -1.082 57.047 58.000 0.214 0.000 0.950 254 F CB 1.791 40.824 39.000 0.056 0.000 1.360 254 F HN 0.423 nan 8.300 nan 0.000 0.469 255 Q N -0.005 120.053 119.800 0.430 0.000 2.456 255 Q HA 0.658 4.999 4.340 0.000 0.000 0.283 255 Q C -1.673 174.599 176.000 0.453 0.000 1.084 255 Q CA -1.298 54.677 55.803 0.288 0.000 0.801 255 Q CB 2.787 31.771 28.738 0.411 0.000 1.434 255 Q HN 0.744 nan 8.270 nan 0.000 0.419 256 T N 1.293 116.070 114.554 0.370 0.000 2.864 256 T HA 0.380 4.730 4.350 0.000 0.000 0.299 256 T C -0.981 173.911 174.700 0.321 0.000 1.011 256 T CA -0.600 61.702 62.100 0.336 0.000 0.975 256 T CB 0.309 69.347 68.868 0.283 0.000 0.962 256 T HN 0.373 nan 8.240 nan 0.000 0.448 257 H N 0.735 119.852 119.070 0.079 0.000 2.525 257 H HA 0.542 5.098 4.556 0.000 0.000 0.340 257 H C -0.420 174.933 175.328 0.043 0.000 1.168 257 H CA -1.068 55.014 56.048 0.056 0.000 1.247 257 H CB 1.703 31.495 29.762 0.050 0.000 1.568 257 H HN 0.243 nan 8.280 nan 0.000 0.536 258 V N 3.321 123.330 119.914 0.158 0.000 2.304 258 V HA -0.033 4.087 4.120 0.000 0.000 0.269 258 V C 1.259 177.415 176.094 0.104 0.000 1.036 258 V CA -0.170 62.190 62.300 0.101 0.000 0.840 258 V CB 0.747 32.611 31.823 0.067 0.000 1.036 258 V HN 0.641 nan 8.190 nan 0.000 0.466 259 V N 3.569 123.534 119.914 0.086 0.000 2.282 259 V HA -0.253 3.867 4.120 0.000 0.000 0.249 259 V C 2.012 178.142 176.094 0.060 0.000 1.057 259 V CA 2.502 64.841 62.300 0.065 0.000 1.032 259 V CB -0.527 31.318 31.823 0.037 0.000 0.645 259 V HN 0.902 nan 8.190 nan 0.000 0.447 260 D N -0.394 120.043 120.400 0.060 0.000 2.221 260 D HA -0.135 4.506 4.640 0.000 0.000 0.204 260 D C 2.188 178.525 176.300 0.062 0.000 0.982 260 D CA 1.182 55.216 54.000 0.057 0.000 0.857 260 D CB -0.152 40.686 40.800 0.064 0.000 0.934 260 D HN 0.402 nan 8.370 nan 0.000 0.475 261 R N -1.233 119.311 120.500 0.073 0.000 2.509 261 R HA 0.274 4.614 4.340 0.000 0.000 0.297 261 R C 0.762 177.100 176.300 0.063 0.000 0.951 261 R CA 0.313 56.457 56.100 0.072 0.000 1.103 261 R CB 1.110 31.468 30.300 0.096 0.000 1.283 261 R HN 0.092 nan 8.270 nan 0.000 0.534 262 G N 2.461 111.303 108.800 0.069 0.000 2.305 262 G HA2 -0.320 3.640 3.960 0.000 0.000 0.287 262 G HA3 -0.320 3.640 3.960 0.000 0.000 0.287 262 G C 0.204 175.135 174.900 0.052 0.000 1.036 262 G CA 0.961 46.106 45.100 0.076 0.000 0.887 262 G HN 0.415 nan 8.290 nan 0.000 0.505 263 T N -2.270 112.305 114.554 0.034 0.000 2.937 263 T HA 0.773 5.123 4.350 0.000 0.000 0.283 263 T C 0.266 174.896 174.700 -0.116 0.000 1.012 263 T CA -1.070 61.014 62.100 -0.025 0.000 0.997 263 T CB 2.266 71.129 68.868 -0.008 0.000 1.136 263 T HN 0.459 nan 8.240 nan 0.000 0.551 264 I N 1.424 121.883 120.570 -0.185 0.000 2.330 264 I HA 0.467 4.637 4.170 0.000 0.000 0.289 264 I C 1.125 177.175 176.117 -0.111 0.000 1.001 264 I CA -1.060 60.066 61.300 -0.289 0.000 1.193 264 I CB 1.522 39.296 38.000 -0.376 0.000 1.345 264 I HN 0.931 nan 8.210 nan 0.000 0.461 265 A N 7.252 130.049 122.820 -0.039 0.000 1.887 265 A HA 0.332 4.652 4.320 0.000 0.000 0.212 265 A C 0.897 178.530 177.584 0.081 0.000 1.198 265 A CA 0.940 52.996 52.037 0.031 0.000 0.628 265 A CB 0.157 19.194 19.000 0.062 0.000 0.847 265 A HN 0.608 nan 8.150 nan 0.000 0.449 266 I N 0.229 120.842 120.570 0.071 0.000 2.436 266 I HA 0.360 4.530 4.170 0.000 0.000 0.289 266 I C -0.806 175.258 176.117 -0.088 0.000 1.010 266 I CA -0.619 60.687 61.300 0.008 0.000 1.098 266 I CB 1.836 39.878 38.000 0.071 0.000 1.266 266 I HN 0.183 nan 8.210 nan 0.000 0.434 267 N N 3.263 121.864 118.700 -0.164 0.000 2.629 267 N HA 0.408 5.148 4.740 0.000 0.000 0.279 267 N C -0.799 174.571 175.510 -0.233 0.000 1.344 267 N CA -0.831 52.113 53.050 -0.177 0.000 0.789 267 N CB 1.518 39.931 38.487 -0.123 0.000 1.508 267 N HN 0.552 nan 8.380 nan 0.000 0.516 268 N N -1.225 117.362 118.700 -0.188 0.000 2.714 268 N HA -0.167 4.574 4.740 0.000 0.000 0.253 268 N C -1.503 173.927 175.510 -0.132 0.000 1.024 268 N CA 0.937 53.912 53.050 -0.124 0.000 0.726 268 N CB -0.936 37.491 38.487 -0.100 0.000 0.908 268 N HN 0.582 nan 8.380 nan 0.000 0.542 269 A N -0.310 122.298 122.820 -0.353 0.000 2.454 269 A HA 0.977 5.297 4.320 0.000 0.000 0.302 269 A C -0.503 176.582 177.584 -0.830 0.000 1.079 269 A CA 0.118 51.743 52.037 -0.685 0.000 0.731 269 A CB 2.001 20.172 19.000 -1.382 0.000 1.299 269 A HN 0.647 nan 8.150 nan 0.000 0.413 270 A N 0.650 122.977 122.820 -0.822 0.000 2.612 270 A HA 0.780 5.101 4.320 0.000 0.000 0.293 270 A C -0.895 176.565 177.584 -0.207 0.000 1.075 270 A CA -0.252 51.369 52.037 -0.694 0.000 0.680 270 A CB 0.780 18.700 19.000 -1.800 0.000 1.279 270 A HN 1.849 nan 8.150 nan 0.000 0.411 271 I N -1.749 118.737 120.570 -0.140 0.000 2.740 271 I HA 0.801 4.971 4.170 0.000 0.000 0.303 271 I C -0.533 175.592 176.117 0.013 0.000 1.044 271 I CA -0.973 60.220 61.300 -0.179 0.000 1.064 271 I CB 2.152 39.798 38.000 -0.589 0.000 1.249 271 I HN 0.558 nan 8.210 nan 0.000 0.433 272 K N 5.578 126.010 120.400 0.053 0.000 2.316 272 K HA 0.540 4.860 4.320 0.000 0.000 0.267 272 K C -0.993 175.634 176.600 0.045 0.000 1.025 272 K CA -0.478 55.844 56.287 0.058 0.000 0.896 272 K CB 0.942 33.420 32.500 -0.038 0.000 1.124 272 K HN 0.693 nan 8.250 nan 0.000 0.451 273 L N 4.026 125.266 121.223 0.027 0.000 2.461 273 L HA 0.126 4.467 4.340 0.000 0.000 0.272 273 L C 0.057 176.873 176.870 -0.089 0.000 1.197 273 L CA -0.696 54.149 54.840 0.008 0.000 0.836 273 L CB 0.832 42.897 42.059 0.010 0.000 1.105 273 L HN 0.377 nan 8.230 nan 0.000 0.477 274 V N 2.706 122.504 119.914 -0.194 0.000 2.572 274 V HA 0.139 4.259 4.120 0.000 0.000 0.291 274 V C 1.178 177.145 176.094 -0.210 0.000 1.039 274 V CA 0.004 62.093 62.300 -0.351 0.000 1.055 274 V CB 0.835 32.236 31.823 -0.702 0.000 0.969 274 V HN 0.975 nan 8.190 nan 0.000 0.482 275 G N 3.918 112.610 108.800 -0.180 0.000 2.393 275 G HA2 0.158 4.118 3.960 0.000 0.000 0.268 275 G HA3 0.158 4.118 3.960 0.000 0.000 0.268 275 G C -0.260 174.591 174.900 -0.081 0.000 1.472 275 G CA -0.299 44.740 45.100 -0.102 0.000 1.059 275 G HN 0.726 nan 8.290 nan 0.000 0.555 276 D N 0.000 120.371 120.400 -0.049 0.000 6.856 276 D HA 0.000 4.640 4.640 0.000 0.000 0.175 276 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 276 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 276 D HN 0.000 nan 8.370 nan 0.000 0.683