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 3kyb_1_B DATA FIRST_RESID 2 DATA SEQUENCE KSKKILIVGA GFSGAVIGRQ LAEKGHQVHI IDQRDHIGGN SYDARDSETN DATA SEQUENCE VMVHVYGPHI FHTDNETVWN YINKHAEMMP YVNRVKATVN GQVFSLPINL DATA SEQUENCE HTINQFFSKT CSPDEARALI AEKGDSTIAD PQTFEEQALR FIGKELYEAF DATA SEQUENCE FKGYTIKQWG MQPSELPASI LKRLPVRFNY DDNYFNHKFQ GMPKCGYTQM DATA SEQUENCE IKSILNHENI KVDLQREFIV DERTHYDHVF YSGPLDAFYG YQYGRLGYRT DATA SEQUENCE LDFKKFIYQG DYQGCAVMNY CSVDVPYTRI TEHKYFSPWE QHDGSVCYKE DATA SEQUENCE YSRACEENDI PYYPIRQMGE MALLEKYLSL AENETNITFV GRLGTYRYLD DATA SEQUENCE MDVTIAEALK TAEVYLNSLT DNQPMPVFTV S 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.679 176.600 0.131 0.000 0.988 2 K CA 0.000 56.330 56.287 0.072 0.000 0.838 2 K CB 0.000 32.543 32.500 0.072 0.000 1.064 3 S N 3.295 119.074 115.700 0.131 0.000 2.423 3 S HA 0.335 4.806 4.470 0.002 0.000 0.317 3 S C -0.606 174.155 174.600 0.269 0.000 1.065 3 S CA -0.727 57.597 58.200 0.206 0.000 1.111 3 S CB 0.216 63.477 63.200 0.101 0.000 0.968 3 S HN 0.284 nan 8.310 nan 0.000 0.474 4 K N 3.584 124.242 120.400 0.430 0.000 2.237 4 K HA 0.249 4.570 4.320 0.002 0.000 0.270 4 K C -0.273 176.473 176.600 0.242 0.000 1.015 4 K CA -0.278 56.162 56.287 0.255 0.000 0.949 4 K CB 0.530 33.128 32.500 0.164 0.000 0.976 4 K HN 0.538 nan 8.250 nan 0.000 0.472 5 K N 2.478 123.008 120.400 0.217 0.000 2.262 5 K HA 0.320 4.641 4.320 0.002 0.000 0.282 5 K C -0.073 176.753 176.600 0.377 0.000 1.066 5 K CA -0.241 56.212 56.287 0.276 0.000 0.901 5 K CB 0.598 33.211 32.500 0.187 0.000 1.089 5 K HN 0.319 nan 8.250 nan 0.000 0.476 6 I N 4.375 125.136 120.570 0.319 0.000 2.359 6 I HA 0.268 4.439 4.170 0.002 0.000 0.294 6 I C -0.437 175.713 176.117 0.054 0.000 0.987 6 I CA -0.974 60.445 61.300 0.199 0.000 1.225 6 I CB 1.048 39.143 38.000 0.157 0.000 1.366 6 I HN 0.454 nan 8.210 nan 0.000 0.466 7 L N 7.932 128.990 121.223 -0.275 0.000 2.317 7 L HA 0.628 4.969 4.340 0.002 0.000 0.281 7 L C -0.731 175.995 176.870 -0.240 0.000 1.024 7 L CA -0.102 54.410 54.840 -0.547 0.000 0.810 7 L CB 1.312 42.699 42.059 -1.120 0.000 1.240 7 L HN 0.386 nan 8.230 nan 0.000 0.427 8 I N 5.469 125.916 120.570 -0.204 0.000 2.478 8 I HA 0.323 4.494 4.170 0.002 0.000 0.287 8 I C -0.972 175.011 176.117 -0.224 0.000 1.042 8 I CA -0.910 60.310 61.300 -0.133 0.000 1.067 8 I CB 2.121 40.066 38.000 -0.091 0.000 1.233 8 I HN 0.208 nan 8.210 nan 0.000 0.431 9 V N 5.264 125.002 119.914 -0.293 0.000 2.348 9 V HA 0.764 4.885 4.120 0.002 0.000 0.270 9 V C 0.505 176.372 176.094 -0.377 0.000 1.037 9 V CA -0.154 61.908 62.300 -0.397 0.000 0.872 9 V CB 0.618 32.005 31.823 -0.727 0.000 1.002 9 V HN 1.068 nan 8.190 nan 0.000 0.464 10 G N 4.179 112.806 108.800 -0.289 0.000 3.055 10 G HA2 0.308 4.269 3.960 0.002 0.000 0.685 10 G HA3 0.308 4.269 3.960 0.002 0.000 0.685 10 G C -0.212 174.567 174.900 -0.200 0.000 1.212 10 G CA -0.298 44.651 45.100 -0.251 0.000 0.822 10 G HN 1.375 nan 8.290 nan 0.000 0.610 11 A N 1.380 124.086 122.820 -0.191 0.000 2.708 11 A HA 0.778 5.099 4.320 0.002 0.000 0.293 11 A C 1.334 178.810 177.584 -0.180 0.000 1.303 11 A CA 1.145 53.084 52.037 -0.164 0.000 0.949 11 A CB -0.197 18.716 19.000 -0.145 0.000 1.121 11 A HN 2.078 nan 8.150 nan 0.000 0.542 12 G N -1.546 107.142 108.800 -0.186 0.000 2.531 12 G HA2 0.436 4.397 3.960 0.002 0.000 0.281 12 G HA3 0.436 4.397 3.960 0.002 0.000 0.281 12 G C 0.535 175.320 174.900 -0.191 0.000 1.382 12 G CA -0.578 44.392 45.100 -0.216 0.000 1.045 12 G HN 0.176 nan 8.290 nan 0.000 0.533 13 F N -0.168 119.744 119.950 -0.063 0.000 2.120 13 F HA -0.155 4.373 4.527 0.002 0.000 0.300 13 F C 3.207 178.958 175.800 -0.082 0.000 1.095 13 F CA 1.773 59.743 58.000 -0.050 0.000 1.249 13 F CB 0.003 38.988 39.000 -0.026 0.000 0.995 13 F HN 0.274 nan 8.300 nan 0.000 0.480 14 S N -0.183 115.570 115.700 0.088 0.000 2.353 14 S HA -0.181 4.290 4.470 0.002 0.000 0.222 14 S C 2.365 176.924 174.600 -0.068 0.000 1.035 14 S CA 1.442 59.639 58.200 -0.005 0.000 1.025 14 S CB -1.074 62.111 63.200 -0.024 0.000 0.902 14 S HN 0.522 nan 8.310 nan 0.000 0.440 15 G N 0.774 109.519 108.800 -0.092 0.000 2.403 15 G HA2 0.095 4.056 3.960 0.002 0.000 0.216 15 G HA3 0.095 4.056 3.960 0.002 0.000 0.216 15 G C 1.559 176.389 174.900 -0.116 0.000 1.154 15 G CA 0.808 45.831 45.100 -0.127 0.000 0.784 15 G HN 0.559 nan 8.290 nan 0.000 0.538 16 A N 0.329 123.096 122.820 -0.090 0.000 1.865 16 A HA 0.024 4.345 4.320 0.002 0.000 0.217 16 A C 2.605 180.162 177.584 -0.045 0.000 1.191 16 A CA 2.036 54.030 52.037 -0.071 0.000 0.623 16 A CB -0.760 18.189 19.000 -0.086 0.000 0.826 16 A HN 0.246 nan 8.150 nan 0.000 0.444 17 V N 0.112 120.017 119.914 -0.015 0.000 2.323 17 V HA -0.230 3.891 4.120 0.002 0.000 0.244 17 V C 2.439 178.467 176.094 -0.109 0.000 1.041 17 V CA 1.845 64.127 62.300 -0.029 0.000 1.025 17 V CB -0.721 31.062 31.823 -0.066 0.000 0.656 17 V HN 0.559 nan 8.190 nan 0.000 0.451 18 I N 0.905 121.366 120.570 -0.181 0.000 2.151 18 I HA -0.257 3.914 4.170 0.002 0.000 0.243 18 I C 2.613 178.579 176.117 -0.253 0.000 1.080 18 I CA 1.967 63.084 61.300 -0.306 0.000 1.339 18 I CB -0.994 36.694 38.000 -0.519 0.000 1.039 18 I HN 0.433 nan 8.210 nan 0.000 0.409 19 G N 0.516 109.202 108.800 -0.191 0.000 2.440 19 G HA2 -0.330 3.631 3.960 0.002 0.000 0.218 19 G HA3 -0.330 3.631 3.960 0.002 0.000 0.218 19 G C 1.712 176.554 174.900 -0.096 0.000 1.154 19 G CA 1.106 46.128 45.100 -0.130 0.000 0.767 19 G HN 0.242 nan 8.290 nan 0.000 0.552 20 R N -0.072 120.386 120.500 -0.070 0.000 2.075 20 R HA -0.008 4.334 4.340 0.002 0.000 0.232 20 R C 2.628 178.904 176.300 -0.041 0.000 1.126 20 R CA 1.347 57.417 56.100 -0.050 0.000 0.963 20 R CB -0.511 29.806 30.300 0.029 0.000 0.858 20 R HN 0.202 nan 8.270 nan 0.000 0.435 21 Q N 0.346 120.135 119.800 -0.019 0.000 2.152 21 Q HA -0.142 4.199 4.340 0.002 0.000 0.206 21 Q C 2.065 178.067 176.000 0.003 0.000 0.985 21 Q CA 1.658 57.461 55.803 -0.001 0.000 0.863 21 Q CB -0.170 28.551 28.738 -0.029 0.000 0.904 21 Q HN 0.449 nan 8.270 nan 0.000 0.422 22 L N -1.030 120.189 121.223 -0.007 0.000 2.298 22 L HA 0.112 4.453 4.340 0.002 0.000 0.209 22 L C 2.284 179.195 176.870 0.069 0.000 1.084 22 L CA 0.594 55.506 54.840 0.119 0.000 0.816 22 L CB -0.541 41.604 42.059 0.143 0.000 0.967 22 L HN 0.018 nan 8.230 nan 0.000 0.460 23 A N 0.160 122.922 122.820 -0.097 0.000 2.024 23 A HA -0.203 4.118 4.320 0.002 0.000 0.220 23 A C 2.099 179.434 177.584 -0.415 0.000 1.164 23 A CA 1.520 53.382 52.037 -0.291 0.000 0.643 23 A CB -0.340 18.353 19.000 -0.512 0.000 0.806 23 A HN 0.431 nan 8.150 nan 0.000 0.451 24 E N -0.653 119.384 120.200 -0.271 0.000 2.435 24 E HA -0.010 4.341 4.350 0.002 0.000 0.195 24 E C 0.711 177.305 176.600 -0.010 0.000 1.029 24 E CA 0.333 56.693 56.400 -0.067 0.000 0.865 24 E CB 0.130 29.844 29.700 0.023 0.000 0.833 24 E HN 0.435 nan 8.360 nan 0.000 0.510 25 K N -0.473 119.898 120.400 -0.048 0.000 2.440 25 K HA 0.168 4.489 4.320 0.002 0.000 0.206 25 K C 0.686 177.120 176.600 -0.276 0.000 1.025 25 K CA 0.485 56.718 56.287 -0.090 0.000 1.135 25 K CB 1.558 34.045 32.500 -0.022 0.000 0.856 25 K HN 0.192 nan 8.250 nan 0.000 0.502 26 G N 1.233 109.898 108.800 -0.224 0.000 2.218 26 G HA2 -0.188 3.773 3.960 0.002 0.000 0.216 26 G HA3 -0.188 3.773 3.960 0.002 0.000 0.216 26 G C 0.083 174.844 174.900 -0.231 0.000 0.994 26 G CA -0.361 44.590 45.100 -0.247 0.000 0.637 26 G HN 0.375 nan 8.290 nan 0.000 0.505 27 H N 1.056 120.156 119.070 0.049 0.000 2.547 27 H HA 0.463 5.020 4.556 0.002 0.000 0.362 27 H C 0.504 175.875 175.328 0.073 0.000 1.181 27 H CA 0.257 56.354 56.048 0.082 0.000 1.376 27 H CB 0.527 30.363 29.762 0.124 0.000 1.488 27 H HN 0.476 nan 8.280 nan 0.000 0.583 28 Q N 1.068 121.008 119.800 0.232 0.000 2.296 28 Q HA 0.428 4.769 4.340 0.002 0.000 0.257 28 Q C -0.734 175.379 176.000 0.188 0.000 0.942 28 Q CA -0.542 55.360 55.803 0.166 0.000 0.939 28 Q CB 1.559 30.381 28.738 0.141 0.000 1.198 28 Q HN 0.210 nan 8.270 nan 0.000 0.429 29 V N 2.775 122.778 119.914 0.149 0.000 2.378 29 V HA 0.208 4.329 4.120 0.002 0.000 0.288 29 V C -0.675 175.529 176.094 0.184 0.000 1.016 29 V CA -0.675 61.710 62.300 0.142 0.000 0.840 29 V CB 1.199 33.062 31.823 0.067 0.000 0.994 29 V HN 0.783 nan 8.190 nan 0.000 0.431 30 H N 5.718 124.826 119.070 0.063 0.000 2.541 30 H HA 0.594 5.151 4.556 0.002 0.000 0.316 30 H C -0.995 174.315 175.328 -0.031 0.000 1.043 30 H CA -0.805 55.269 56.048 0.044 0.000 1.232 30 H CB 1.139 30.978 29.762 0.128 0.000 1.406 30 H HN 0.553 nan 8.280 nan 0.000 0.469 31 I N 7.641 128.213 120.570 0.003 0.000 2.377 31 I HA 0.241 4.412 4.170 0.002 0.000 0.293 31 I C 0.056 176.032 176.117 -0.235 0.000 0.987 31 I CA -0.687 60.531 61.300 -0.137 0.000 1.185 31 I CB 1.433 39.389 38.000 -0.074 0.000 1.341 31 I HN 0.499 nan 8.210 nan 0.000 0.455 32 I N 2.283 122.683 120.570 -0.284 0.000 3.002 32 I HA 0.720 4.891 4.170 0.002 0.000 0.310 32 I C -1.254 174.748 176.117 -0.192 0.000 1.087 32 I CA -0.620 60.535 61.300 -0.241 0.000 1.017 32 I CB 2.477 40.313 38.000 -0.273 0.000 1.226 32 I HN 0.406 nan 8.210 nan 0.000 0.443 33 D N 2.286 122.586 120.400 -0.167 0.000 2.927 33 D HA 0.106 4.747 4.640 0.002 0.000 0.219 33 D C -0.114 176.086 176.300 -0.167 0.000 1.248 33 D CA -0.355 53.532 54.000 -0.189 0.000 0.861 33 D CB 2.356 43.025 40.800 -0.219 0.000 1.677 33 D HN 0.879 nan 8.370 nan 0.000 0.511 34 Q N 1.846 121.551 119.800 -0.159 0.000 2.369 34 Q HA 0.054 4.395 4.340 0.002 0.000 0.206 34 Q C 0.414 176.316 176.000 -0.163 0.000 0.963 34 Q CA 0.392 56.119 55.803 -0.126 0.000 0.894 34 Q CB 0.473 29.154 28.738 -0.094 0.000 0.965 34 Q HN 0.188 nan 8.270 nan 0.000 0.475 35 R N 1.586 121.937 120.500 -0.249 0.000 2.652 35 R HA 0.030 4.371 4.340 0.002 0.000 0.271 35 R C 0.170 176.257 176.300 -0.354 0.000 1.129 35 R CA 0.331 56.222 56.100 -0.348 0.000 1.200 35 R CB 0.313 30.252 30.300 -0.601 0.000 1.146 35 R HN 0.281 nan 8.270 nan 0.000 0.581 36 D N -0.293 119.880 120.400 -0.378 0.000 2.358 36 D HA -0.003 4.638 4.640 0.002 0.000 0.224 36 D C -0.137 176.041 176.300 -0.203 0.000 1.123 36 D CA 0.141 54.013 54.000 -0.213 0.000 0.833 36 D CB 0.005 40.768 40.800 -0.062 0.000 0.946 36 D HN 0.552 nan 8.370 nan 0.000 0.505 37 H N -1.528 117.410 119.070 -0.220 0.000 2.990 37 H HA 0.373 4.930 4.556 0.002 0.000 0.336 37 H C -0.009 175.171 175.328 -0.248 0.000 1.306 37 H CA -1.166 54.724 56.048 -0.263 0.000 1.118 37 H CB 0.700 30.120 29.762 -0.570 0.000 1.856 37 H HN -0.008 nan 8.280 nan 0.000 0.538 38 I N -2.340 118.230 120.570 -0.000 0.000 3.244 38 I HA 0.589 4.760 4.170 0.002 0.000 0.314 38 I C 1.175 177.336 176.117 0.072 0.000 1.043 38 I CA 0.136 61.422 61.300 -0.023 0.000 1.099 38 I CB 0.831 38.831 38.000 0.000 0.000 1.449 38 I HN 0.953 nan 8.210 nan 0.000 0.625 39 G N 0.242 109.020 108.800 -0.037 0.000 2.254 39 G HA2 -0.012 3.949 3.960 0.002 0.000 0.225 39 G HA3 -0.012 3.949 3.960 0.002 0.000 0.225 39 G C 0.937 175.765 174.900 -0.120 0.000 1.003 39 G CA 0.165 45.237 45.100 -0.048 0.000 0.622 39 G HN 2.092 nan 8.290 nan 0.000 0.507 40 G N 0.695 109.414 108.800 -0.135 0.000 2.582 40 G HA2 -0.333 3.628 3.960 0.002 0.000 0.288 40 G HA3 -0.333 3.628 3.960 0.002 0.000 0.288 40 G C 0.583 175.323 174.900 -0.267 0.000 1.247 40 G CA 1.022 45.983 45.100 -0.231 0.000 0.972 40 G HN 1.277 nan 8.290 nan 0.000 0.557 41 N N 0.806 119.322 118.700 -0.307 0.000 2.521 41 N HA 0.196 4.937 4.740 0.002 0.000 0.188 41 N C 2.061 177.457 175.510 -0.191 0.000 1.146 41 N CA 1.173 54.046 53.050 -0.296 0.000 0.893 41 N CB 0.147 38.524 38.487 -0.183 0.000 0.975 41 N HN 0.350 nan 8.380 nan 0.000 0.451 42 S N -0.758 114.780 115.700 -0.269 0.000 2.575 42 S HA 0.024 4.495 4.470 0.002 0.000 0.215 42 S C 0.159 174.600 174.600 -0.265 0.000 0.966 42 S CA -0.452 57.416 58.200 -0.554 0.000 0.911 42 S CB -0.202 62.813 63.200 -0.308 0.000 0.780 42 S HN 0.429 nan 8.310 nan 0.000 0.514 43 Y N 4.585 124.814 120.300 -0.118 0.000 2.712 43 Y HA 0.184 4.735 4.550 0.002 0.000 0.333 43 Y C -0.112 175.709 175.900 -0.132 0.000 1.225 43 Y CA -0.540 57.528 58.100 -0.053 0.000 1.499 43 Y CB 0.158 38.674 38.460 0.093 0.000 1.288 43 Y HN 0.207 nan 8.280 nan 0.000 0.575 44 D N 3.732 123.690 120.400 -0.738 0.000 2.477 44 D HA 0.803 5.444 4.640 0.002 0.000 0.234 44 D C -1.576 174.166 176.300 -0.931 0.000 1.048 44 D CA -0.766 52.792 54.000 -0.735 0.000 0.959 44 D CB 1.675 42.175 40.800 -0.499 0.000 1.408 44 D HN 0.728 nan 8.370 nan 0.000 0.496 45 A N 0.051 122.527 122.820 -0.574 0.000 2.605 45 A HA 0.617 4.938 4.320 0.002 0.000 0.294 45 A C -1.038 176.423 177.584 -0.205 0.000 1.062 45 A CA -0.995 50.803 52.037 -0.398 0.000 0.682 45 A CB 1.324 20.099 19.000 -0.375 0.000 1.278 45 A HN 0.427 nan 8.150 nan 0.000 0.410 46 R N 1.019 121.438 120.500 -0.134 0.000 2.298 46 R HA 0.223 4.564 4.340 0.002 0.000 0.310 46 R C -0.756 175.496 176.300 -0.080 0.000 1.068 46 R CA -0.226 55.819 56.100 -0.092 0.000 0.957 46 R CB 0.682 30.946 30.300 -0.059 0.000 1.003 46 R HN 0.832 nan 8.270 nan 0.000 0.454 47 D N 1.159 121.506 120.400 -0.089 0.000 2.424 47 D HA -0.022 4.619 4.640 0.002 0.000 0.244 47 D C 0.613 176.876 176.300 -0.061 0.000 1.134 47 D CA 0.358 54.312 54.000 -0.076 0.000 0.881 47 D CB 1.125 41.866 40.800 -0.099 0.000 1.191 47 D HN 0.249 nan 8.370 nan 0.000 0.445 48 S N 2.496 118.171 115.700 -0.042 0.000 2.343 48 S HA -0.203 4.268 4.470 0.002 0.000 0.219 48 S C 1.602 176.185 174.600 -0.029 0.000 1.033 48 S CA 1.072 59.255 58.200 -0.028 0.000 1.014 48 S CB -0.296 62.893 63.200 -0.017 0.000 0.915 48 S HN 0.721 nan 8.310 nan 0.000 0.435 49 E N -0.053 120.126 120.200 -0.036 0.000 2.058 49 E HA -0.171 4.180 4.350 0.002 0.000 0.194 49 E C 1.995 178.574 176.600 -0.035 0.000 0.997 49 E CA 1.718 58.099 56.400 -0.033 0.000 0.801 49 E CB -0.064 29.613 29.700 -0.038 0.000 0.746 49 E HN 0.682 nan 8.360 nan 0.000 0.450 50 T N -2.918 111.601 114.554 -0.059 0.000 3.014 50 T HA 0.067 4.418 4.350 0.002 0.000 0.250 50 T C 0.825 175.481 174.700 -0.074 0.000 1.060 50 T CA 0.553 62.614 62.100 -0.066 0.000 1.040 50 T CB 0.042 68.837 68.868 -0.123 0.000 0.971 50 T HN 0.244 nan 8.240 nan 0.000 0.497 51 N N 0.061 118.710 118.700 -0.086 0.000 2.753 51 N HA -0.143 4.598 4.740 0.002 0.000 0.251 51 N C -0.567 174.761 175.510 -0.303 0.000 1.097 51 N CA 0.642 53.640 53.050 -0.087 0.000 0.786 51 N CB -1.919 36.603 38.487 0.059 0.000 1.137 51 N HN 0.452 nan 8.380 nan 0.000 0.566 52 V N 1.142 120.782 119.914 -0.457 0.000 2.614 52 V HA 0.153 4.274 4.120 0.002 0.000 0.291 52 V C 1.081 177.045 176.094 -0.217 0.000 1.049 52 V CA -0.181 61.785 62.300 -0.557 0.000 1.038 52 V CB 1.136 32.722 31.823 -0.395 0.000 0.980 52 V HN 0.313 nan 8.190 nan 0.000 0.481 53 M N 7.143 126.670 119.600 -0.121 0.000 2.364 53 M HA 0.214 4.695 4.480 0.002 0.000 0.342 53 M C -0.647 175.725 176.300 0.119 0.000 1.601 53 M CA 0.640 55.930 55.300 -0.017 0.000 1.156 53 M CB 0.289 32.901 32.600 0.020 0.000 1.912 53 M HN 0.371 nan 8.290 nan 0.000 0.460 54 V N 6.666 126.619 119.914 0.066 0.000 2.427 54 V HA 0.233 4.354 4.120 0.002 0.000 0.286 54 V C 0.144 176.332 176.094 0.156 0.000 1.034 54 V CA -0.635 61.787 62.300 0.204 0.000 0.893 54 V CB 1.079 32.903 31.823 0.002 0.000 0.982 54 V HN 0.653 nan 8.190 nan 0.000 0.452 55 H N 4.332 123.553 119.070 0.252 0.000 3.109 55 H HA 0.110 4.668 4.556 0.002 0.000 0.266 55 H C 0.958 176.196 175.328 -0.151 0.000 1.334 55 H CA -0.443 55.610 56.048 0.008 0.000 1.456 55 H CB 1.084 30.798 29.762 -0.079 0.000 1.587 55 H HN 0.497 nan 8.280 nan 0.000 0.500 56 V N 2.994 122.768 119.914 -0.233 0.000 2.392 56 V HA -0.285 3.836 4.120 0.002 0.000 0.249 56 V C 0.842 176.528 176.094 -0.680 0.000 1.059 56 V CA 1.742 63.742 62.300 -0.501 0.000 1.051 56 V CB -0.486 31.031 31.823 -0.510 0.000 0.658 56 V HN 0.705 nan 8.190 nan 0.000 0.455 57 Y N 0.296 120.603 120.300 0.011 0.000 2.746 57 Y HA 0.562 5.113 4.550 0.002 0.000 0.312 57 Y C 1.092 177.143 175.900 0.252 0.000 1.117 57 Y CA 0.231 58.478 58.100 0.246 0.000 1.324 57 Y CB 0.060 38.690 38.460 0.284 0.000 1.173 57 Y HN 0.296 nan 8.280 nan 0.000 0.529 58 G N 0.522 109.206 108.800 -0.192 0.000 2.690 58 G HA2 -0.169 3.792 3.960 0.002 0.000 0.686 58 G HA3 -0.169 3.792 3.960 0.002 0.000 0.686 58 G C -3.034 171.936 174.900 0.117 0.000 1.277 58 G CA -1.686 43.349 45.100 -0.109 0.000 0.799 58 G HN -0.000 nan 8.290 nan 0.000 0.613 59 P HA 0.212 nan 4.420 nan 0.000 0.262 59 P C -0.327 176.859 177.300 -0.190 0.000 1.182 59 P CA 0.564 63.360 63.100 -0.507 0.000 0.761 59 P CB 0.217 31.532 31.700 -0.642 0.000 0.795 60 H N 2.802 121.774 119.070 -0.164 0.000 2.646 60 H HA 0.389 4.946 4.556 0.002 0.000 0.328 60 H C -0.173 175.164 175.328 0.015 0.000 0.998 60 H CA -0.381 55.622 56.048 -0.076 0.000 1.225 60 H CB 0.537 30.150 29.762 -0.248 0.000 1.457 60 H HN 0.208 nan 8.280 nan 0.000 0.505 61 I N 3.702 124.306 120.570 0.057 0.000 2.354 61 I HA 0.162 4.333 4.170 0.002 0.000 0.292 61 I C -0.105 176.090 176.117 0.130 0.000 0.989 61 I CA -0.640 60.780 61.300 0.200 0.000 1.188 61 I CB 0.693 38.890 38.000 0.328 0.000 1.342 61 I HN 0.461 nan 8.210 nan 0.000 0.457 62 F N 7.023 127.096 119.950 0.205 0.000 2.410 62 F HA 0.380 4.909 4.527 0.002 0.000 0.348 62 F C 0.050 175.899 175.800 0.083 0.000 1.106 62 F CA 0.191 58.236 58.000 0.076 0.000 1.163 62 F CB 0.386 39.558 39.000 0.287 0.000 1.129 62 F HN 0.613 nan 8.300 nan 0.000 0.516 63 H N 1.426 120.362 119.070 -0.223 0.000 3.029 63 H HA 0.633 5.190 4.556 0.002 0.000 0.358 63 H C -1.061 174.094 175.328 -0.289 0.000 1.129 63 H CA -1.040 54.874 56.048 -0.222 0.000 1.230 63 H CB 1.701 31.061 29.762 -0.670 0.000 1.827 63 H HN 0.513 nan 8.280 nan 0.000 0.530 64 T N 0.707 115.409 114.554 0.246 0.000 2.830 64 T HA 0.191 4.542 4.350 0.002 0.000 0.322 64 T C -0.841 174.175 174.700 0.526 0.000 1.501 64 T CA -0.625 61.717 62.100 0.403 0.000 1.036 64 T CB 1.452 70.546 68.868 0.378 0.000 1.379 64 T HN 0.750 nan 8.240 nan 0.000 0.493 65 D N 1.565 122.229 120.400 0.440 0.000 2.369 65 D HA 0.124 4.765 4.640 0.002 0.000 0.211 65 D C 0.146 176.658 176.300 0.352 0.000 1.077 65 D CA 0.026 54.224 54.000 0.329 0.000 0.842 65 D CB 0.344 41.233 40.800 0.150 0.000 0.947 65 D HN 0.344 nan 8.370 nan 0.000 0.509 66 N N 1.758 120.653 118.700 0.326 0.000 2.462 66 N HA -0.020 4.721 4.740 0.002 0.000 0.242 66 N C 0.756 176.376 175.510 0.184 0.000 1.010 66 N CA 0.072 53.258 53.050 0.226 0.000 0.939 66 N CB 1.388 39.976 38.487 0.169 0.000 1.127 66 N HN 0.014 nan 8.380 nan 0.000 0.509 67 E N 1.984 122.278 120.200 0.156 0.000 2.158 67 E HA -0.084 4.268 4.350 0.002 0.000 0.191 67 E C 0.653 177.273 176.600 0.035 0.000 0.982 67 E CA 0.915 57.301 56.400 -0.023 0.000 0.823 67 E CB 0.403 30.161 29.700 0.095 0.000 0.766 67 E HN 0.580 nan 8.360 nan 0.000 0.468 68 T N 0.409 115.012 114.554 0.081 0.000 2.699 68 T HA -0.156 4.195 4.350 0.002 0.000 0.268 68 T C 1.864 176.631 174.700 0.111 0.000 1.036 68 T CA 1.350 63.501 62.100 0.084 0.000 1.147 68 T CB -0.163 68.749 68.868 0.073 0.000 0.862 68 T HN 0.030 nan 8.240 nan 0.000 0.446 69 V N 0.286 120.276 119.914 0.127 0.000 2.323 69 V HA -0.110 4.011 4.120 0.002 0.000 0.244 69 V C 2.047 178.257 176.094 0.193 0.000 1.041 69 V CA 1.213 63.612 62.300 0.165 0.000 1.025 69 V CB -0.629 31.308 31.823 0.191 0.000 0.656 69 V HN 0.661 nan 8.190 nan 0.000 0.451 70 W N 1.272 122.520 121.300 -0.088 0.000 2.317 70 W HA -0.256 4.405 4.660 0.002 0.000 0.318 70 W C 2.355 178.752 176.519 -0.204 0.000 1.227 70 W CA 2.139 59.331 57.345 -0.256 0.000 1.269 70 W CB -0.350 28.686 29.460 -0.707 0.000 1.155 70 W HN 0.347 nan 8.180 nan 0.000 0.484 71 N N -0.221 118.438 118.700 -0.068 0.000 2.223 71 N HA -0.231 4.510 4.740 0.002 0.000 0.185 71 N C 1.390 176.820 175.510 -0.134 0.000 1.016 71 N CA 1.748 54.722 53.050 -0.128 0.000 0.863 71 N CB -1.249 37.225 38.487 -0.022 0.000 0.983 71 N HN 0.372 nan 8.380 nan 0.000 0.429 72 Y N 2.040 122.265 120.300 -0.126 0.000 2.163 72 Y HA -0.106 4.445 4.550 0.002 0.000 0.288 72 Y C 2.225 178.083 175.900 -0.069 0.000 1.136 72 Y CA 1.474 59.539 58.100 -0.059 0.000 1.147 72 Y CB -0.252 38.212 38.460 0.006 0.000 0.987 72 Y HN 0.068 nan 8.280 nan 0.000 0.509 73 I N -1.694 118.841 120.570 -0.058 0.000 2.546 73 I HA -0.197 3.974 4.170 0.002 0.000 0.255 73 I C 1.668 177.552 176.117 -0.388 0.000 1.163 73 I CA 1.461 62.638 61.300 -0.205 0.000 1.457 73 I CB -0.687 37.067 38.000 -0.409 0.000 1.092 73 I HN 0.151 nan 8.210 nan 0.000 0.434 74 N N 2.147 120.531 118.700 -0.526 0.000 2.519 74 N HA -0.125 4.617 4.740 0.002 0.000 0.186 74 N C 1.423 176.697 175.510 -0.393 0.000 1.062 74 N CA 1.032 53.779 53.050 -0.505 0.000 0.910 74 N CB -0.128 38.019 38.487 -0.567 0.000 0.958 74 N HN 0.593 nan 8.380 nan 0.000 0.445 75 K N -0.451 119.684 120.400 -0.441 0.000 2.418 75 K HA 0.036 4.357 4.320 0.002 0.000 0.195 75 K C 0.557 176.731 176.600 -0.711 0.000 1.035 75 K CA 0.612 56.557 56.287 -0.570 0.000 1.003 75 K CB 0.271 32.337 32.500 -0.725 0.000 0.793 75 K HN 0.310 nan 8.250 nan 0.000 0.494 76 H N -1.420 117.464 119.070 -0.310 0.000 3.078 76 H HA 0.400 4.957 4.556 0.002 0.000 0.263 76 H C -0.338 174.875 175.328 -0.192 0.000 1.177 76 H CA 0.104 56.014 56.048 -0.230 0.000 1.128 76 H CB 1.334 30.965 29.762 -0.218 0.000 1.623 76 H HN 0.089 nan 8.280 nan 0.000 0.592 77 A N 0.681 123.403 122.820 -0.163 0.000 2.586 77 A HA 0.324 4.645 4.320 0.002 0.000 0.291 77 A C -1.382 176.053 177.584 -0.249 0.000 1.062 77 A CA -0.770 51.155 52.037 -0.186 0.000 0.666 77 A CB 1.741 20.621 19.000 -0.200 0.000 1.281 77 A HN 0.143 nan 8.150 nan 0.000 0.421 78 E N 1.580 121.635 120.200 -0.241 0.000 2.081 78 E HA 0.452 4.803 4.350 0.002 0.000 0.276 78 E C -0.736 175.684 176.600 -0.300 0.000 0.950 78 E CA -0.704 55.541 56.400 -0.259 0.000 0.776 78 E CB 0.456 30.020 29.700 -0.226 0.000 1.094 78 E HN 0.546 nan 8.360 nan 0.000 0.402 79 M N 4.528 123.928 119.600 -0.333 0.000 2.184 79 M HA 0.191 4.672 4.480 0.002 0.000 0.351 79 M C -0.287 175.930 176.300 -0.139 0.000 1.395 79 M CA 0.093 55.222 55.300 -0.285 0.000 1.117 79 M CB 0.408 32.706 32.600 -0.502 0.000 1.708 79 M HN 0.512 nan 8.290 nan 0.000 0.468 80 M N 5.700 125.197 119.600 -0.172 0.000 2.277 80 M HA 0.435 4.916 4.480 0.002 0.000 0.350 80 M C -2.036 174.356 176.300 0.154 0.000 1.180 80 M CA -2.656 52.544 55.300 -0.166 0.000 1.103 80 M CB 0.424 32.632 32.600 -0.654 0.000 1.577 80 M HN 0.241 nan 8.290 nan 0.000 0.459 81 P HA 0.265 nan 4.420 nan 0.000 0.272 81 P C -1.523 176.037 177.300 0.434 0.000 1.223 81 P CA 0.106 63.393 63.100 0.311 0.000 0.784 81 P CB 0.435 32.268 31.700 0.221 0.000 0.923 82 Y N 0.712 121.192 120.300 0.299 0.000 2.409 82 Y HA 0.401 4.952 4.550 0.001 0.000 0.321 82 Y C -2.010 174.071 175.900 0.302 0.000 1.209 82 Y CA -0.719 57.577 58.100 0.327 0.000 1.086 82 Y CB 1.226 39.933 38.460 0.412 0.000 1.320 82 Y HN 0.134 nan 8.280 nan 0.000 0.440 83 V N 6.333 126.029 119.914 -0.363 0.000 2.443 83 V HA 0.306 4.428 4.120 0.002 0.000 0.293 83 V C -0.346 175.581 176.094 -0.278 0.000 1.021 83 V CA -1.017 61.213 62.300 -0.117 0.000 0.848 83 V CB 1.620 33.424 31.823 -0.031 0.000 0.998 83 V HN 0.833 nan 8.190 nan 0.000 0.424 84 N N 4.887 123.657 118.700 0.117 0.000 2.475 84 N HA 0.341 5.082 4.740 0.002 0.000 0.267 84 N C -0.624 174.915 175.510 0.048 0.000 1.169 84 N CA -0.332 52.843 53.050 0.209 0.000 0.947 84 N CB 0.615 39.347 38.487 0.409 0.000 1.061 84 N HN 0.613 nan 8.380 nan 0.000 0.466 85 R N 2.478 122.977 120.500 -0.003 0.000 2.515 85 R HA 0.349 4.690 4.340 0.002 0.000 0.291 85 R C -1.248 175.035 176.300 -0.029 0.000 1.046 85 R CA -0.743 55.352 56.100 -0.009 0.000 0.914 85 R CB 1.958 32.240 30.300 -0.029 0.000 1.191 85 R HN 0.203 nan 8.270 nan 0.000 0.435 86 V N 3.622 123.528 119.914 -0.014 0.000 2.483 86 V HA 0.427 4.549 4.120 0.002 0.000 0.295 86 V C -0.017 176.051 176.094 -0.043 0.000 1.035 86 V CA -0.772 61.501 62.300 -0.045 0.000 0.896 86 V CB 1.733 33.528 31.823 -0.047 0.000 0.986 86 V HN 0.525 nan 8.190 nan 0.000 0.447 87 K N 2.442 122.802 120.400 -0.066 0.000 2.238 87 K HA 0.924 5.245 4.320 0.002 0.000 0.239 87 K C -0.561 175.988 176.600 -0.085 0.000 0.987 87 K CA -0.611 55.634 56.287 -0.070 0.000 0.857 87 K CB 2.317 34.760 32.500 -0.095 0.000 1.154 87 K HN 0.801 nan 8.250 nan 0.000 0.439 88 A N 0.678 123.467 122.820 -0.052 0.000 2.488 88 A HA 0.558 4.879 4.320 0.002 0.000 0.298 88 A C -1.057 176.514 177.584 -0.021 0.000 1.044 88 A CA -0.578 51.419 52.037 -0.066 0.000 0.693 88 A CB 1.300 20.306 19.000 0.011 0.000 1.272 88 A HN 0.464 nan 8.150 nan 0.000 0.402 89 T N 1.561 115.987 114.554 -0.213 0.000 2.758 89 T HA 0.613 4.964 4.350 0.002 0.000 0.285 89 T C -0.868 173.830 174.700 -0.003 0.000 0.981 89 T CA -0.352 61.660 62.100 -0.146 0.000 0.965 89 T CB 0.974 69.641 68.868 -0.335 0.000 0.927 89 T HN 1.193 nan 8.240 nan 0.000 0.448 90 V N 4.132 124.116 119.914 0.117 0.000 3.120 90 V HA 0.402 4.524 4.120 0.002 0.000 0.303 90 V C -1.067 175.088 176.094 0.103 0.000 1.238 90 V CA -0.882 61.467 62.300 0.082 0.000 1.008 90 V CB 2.069 33.878 31.823 -0.023 0.000 1.064 90 V HN 0.909 nan 8.190 nan 0.000 0.434 91 N N 3.476 122.199 118.700 0.039 0.000 2.721 91 N HA -0.183 4.559 4.740 0.002 0.000 0.249 91 N C 0.926 176.439 175.510 0.005 0.000 1.072 91 N CA 2.100 55.160 53.050 0.016 0.000 0.710 91 N CB -1.313 37.177 38.487 0.005 0.000 0.993 91 N HN 1.953 nan 8.380 nan 0.000 0.547 92 G N -1.376 107.425 108.800 0.002 0.000 2.155 92 G HA2 -0.340 3.621 3.960 0.002 0.000 0.257 92 G HA3 -0.340 3.621 3.960 0.002 0.000 0.257 92 G C -0.136 174.717 174.900 -0.078 0.000 0.983 92 G CA 0.911 45.994 45.100 -0.029 0.000 0.676 92 G HN 0.609 nan 8.290 nan 0.000 0.528 93 Q N -1.281 118.459 119.800 -0.100 0.000 2.451 93 Q HA 0.667 5.008 4.340 0.002 0.000 0.281 93 Q C -0.671 175.121 176.000 -0.347 0.000 1.099 93 Q CA -1.060 54.564 55.803 -0.298 0.000 0.806 93 Q CB 3.061 31.488 28.738 -0.518 0.000 1.419 93 Q HN 0.175 nan 8.270 nan 0.000 0.427 94 V N 2.143 121.791 119.914 -0.444 0.000 2.370 94 V HA 0.496 4.617 4.120 0.002 0.000 0.283 94 V C -0.876 174.938 176.094 -0.466 0.000 1.023 94 V CA -0.362 61.744 62.300 -0.323 0.000 0.857 94 V CB 0.234 31.933 31.823 -0.207 0.000 0.985 94 V HN 0.551 nan 8.190 nan 0.000 0.443 95 F N 1.400 121.323 119.950 -0.045 0.000 2.575 95 F HA 0.554 5.080 4.527 -0.000 0.000 0.330 95 F C 0.751 176.483 175.800 -0.113 0.000 1.056 95 F CA -0.612 57.354 58.000 -0.057 0.000 0.964 95 F CB 2.003 41.052 39.000 0.081 0.000 1.258 95 F HN 0.373 nan 8.300 nan 0.000 0.484 96 S N 1.635 117.385 115.700 0.085 0.000 2.537 96 S HA 0.698 5.169 4.470 0.002 0.000 0.275 96 S C -0.739 173.800 174.600 -0.103 0.000 1.272 96 S CA -0.430 57.766 58.200 -0.007 0.000 1.050 96 S CB 0.111 63.320 63.200 0.016 0.000 0.961 96 S HN 0.438 nan 8.310 nan 0.000 0.496 97 L N 5.323 126.478 121.223 -0.114 0.000 2.333 97 L HA 0.594 4.935 4.340 0.002 0.000 0.263 97 L C -2.087 174.700 176.870 -0.138 0.000 1.014 97 L CA -2.571 52.149 54.840 -0.200 0.000 0.820 97 L CB 2.275 44.219 42.059 -0.193 0.000 1.352 97 L HN 0.481 nan 8.230 nan 0.000 0.421 98 P HA 0.088 nan 4.420 nan 0.000 0.271 98 P C -0.306 176.775 177.300 -0.365 0.000 1.233 98 P CA -0.170 62.709 63.100 -0.369 0.000 0.789 98 P CB 0.608 32.047 31.700 -0.435 0.000 0.951 99 I N 1.855 122.154 120.570 -0.451 0.000 2.821 99 I HA -0.140 4.032 4.170 0.002 0.000 0.294 99 I C 1.168 177.058 176.117 -0.379 0.000 1.210 99 I CA 1.061 62.064 61.300 -0.494 0.000 1.430 99 I CB -0.669 37.015 38.000 -0.526 0.000 1.356 99 I HN 0.563 nan 8.210 nan 0.000 0.563 100 N N 4.491 123.006 118.700 -0.308 0.000 3.157 100 N HA 0.267 5.008 4.740 0.002 0.000 0.291 100 N C 0.186 175.563 175.510 -0.221 0.000 1.515 100 N CA -0.916 51.975 53.050 -0.265 0.000 0.807 100 N CB 0.482 38.866 38.487 -0.172 0.000 1.672 100 N HN 0.262 nan 8.380 nan 0.000 0.592 101 L N -0.183 120.862 121.223 -0.296 0.000 2.131 101 L HA -0.037 4.304 4.340 0.002 0.000 0.210 101 L C 1.986 178.828 176.870 -0.047 0.000 1.092 101 L CA 1.903 56.541 54.840 -0.337 0.000 0.759 101 L CB -1.109 40.508 42.059 -0.738 0.000 0.903 101 L HN 0.823 nan 8.230 nan 0.000 0.435 102 H N -1.607 117.489 119.070 0.043 0.000 2.321 102 H HA -0.151 4.407 4.556 0.003 0.000 0.300 102 H C 1.763 177.215 175.328 0.206 0.000 1.087 102 H CA 1.490 57.725 56.048 0.311 0.000 1.319 102 H CB 0.344 30.308 29.762 0.336 0.000 1.379 102 H HN 0.380 nan 8.280 nan 0.000 0.501 103 T N 0.736 115.378 114.554 0.147 0.000 2.759 103 T HA -0.155 4.196 4.350 0.002 0.000 0.269 103 T C 2.072 176.857 174.700 0.141 0.000 1.042 103 T CA 1.363 63.507 62.100 0.073 0.000 1.140 103 T CB -0.111 68.600 68.868 -0.261 0.000 0.864 103 T HN 0.301 nan 8.240 nan 0.000 0.455 104 I N 1.025 121.667 120.570 0.119 0.000 2.277 104 I HA -0.113 4.058 4.170 0.002 0.000 0.243 104 I C 2.457 178.801 176.117 0.378 0.000 1.094 104 I CA 0.746 62.184 61.300 0.229 0.000 1.393 104 I CB -0.215 37.885 38.000 0.168 0.000 1.078 104 I HN 0.130 nan 8.210 nan 0.000 0.417 105 N N 0.621 119.518 118.700 0.329 0.000 2.104 105 N HA -0.273 4.468 4.740 0.002 0.000 0.190 105 N C 1.749 177.460 175.510 0.335 0.000 1.024 105 N CA 1.355 54.610 53.050 0.341 0.000 0.853 105 N CB -0.381 38.311 38.487 0.342 0.000 1.008 105 N HN 0.451 nan 8.380 nan 0.000 0.424 106 Q N -0.510 119.494 119.800 0.341 0.000 2.079 106 Q HA -0.113 4.228 4.340 0.002 0.000 0.200 106 Q C 1.963 178.175 176.000 0.353 0.000 0.974 106 Q CA 1.019 56.993 55.803 0.286 0.000 0.840 106 Q CB -0.175 28.677 28.738 0.190 0.000 0.898 106 Q HN 0.303 nan 8.270 nan 0.000 0.430 107 F N -0.153 119.959 119.950 0.270 0.000 2.102 107 F HA -0.153 4.375 4.527 0.001 0.000 0.298 107 F C 1.227 176.948 175.800 -0.132 0.000 1.105 107 F CA 1.523 59.561 58.000 0.063 0.000 1.239 107 F CB -0.101 38.725 39.000 -0.289 0.000 0.991 107 F HN 0.069 nan 8.300 nan 0.000 0.474 108 F N -0.041 120.090 119.950 0.302 0.000 2.765 108 F HA 0.182 4.711 4.527 0.003 0.000 0.302 108 F C 1.120 176.979 175.800 0.099 0.000 1.111 108 F CA 0.387 58.482 58.000 0.160 0.000 1.359 108 F CB -0.285 38.849 39.000 0.225 0.000 1.097 108 F HN -0.235 nan 8.300 nan 0.000 0.577 109 S N 1.068 116.909 115.700 0.235 0.000 3.797 109 S HA -0.160 4.311 4.470 0.002 0.000 0.374 109 S C -0.196 174.509 174.600 0.175 0.000 0.970 109 S CA 0.334 58.633 58.200 0.164 0.000 1.177 109 S CB -1.278 61.981 63.200 0.099 0.000 0.891 109 S HN 0.306 nan 8.310 nan 0.000 0.491 110 K N 0.350 120.877 120.400 0.212 0.000 2.378 110 K HA 0.683 5.004 4.320 0.002 0.000 0.244 110 K C 0.604 177.306 176.600 0.170 0.000 1.039 110 K CA -0.562 55.833 56.287 0.179 0.000 0.863 110 K CB 1.459 34.077 32.500 0.196 0.000 1.326 110 K HN 0.304 nan 8.250 nan 0.000 0.460 111 T N -2.450 112.186 114.554 0.138 0.000 3.483 111 T HA 0.222 4.573 4.350 0.002 0.000 0.258 111 T C 0.376 175.154 174.700 0.131 0.000 1.013 111 T CA -0.582 61.600 62.100 0.138 0.000 1.078 111 T CB -1.041 67.887 68.868 0.099 0.000 1.111 111 T HN 0.371 nan 8.240 nan 0.000 0.538 112 C N 3.436 122.821 119.300 0.141 0.000 2.657 112 C HA 0.546 5.008 4.460 0.002 0.000 0.420 112 C C 1.618 176.675 174.990 0.111 0.000 1.323 112 C CA -0.370 58.715 59.018 0.111 0.000 1.894 112 C CB -0.285 27.523 27.740 0.112 0.000 2.681 112 C HN 0.909 nan 8.230 nan 0.000 0.613 113 S N 3.175 118.921 115.700 0.077 0.000 2.655 113 S HA 0.302 4.773 4.470 0.002 0.000 0.265 113 S C -1.847 172.776 174.600 0.038 0.000 1.240 113 S CA -0.838 57.402 58.200 0.067 0.000 0.986 113 S CB 0.351 63.577 63.200 0.043 0.000 0.985 113 S HN 0.546 nan 8.310 nan 0.000 0.562 114 P HA -0.113 nan 4.420 nan 0.000 0.215 114 P C 0.667 177.931 177.300 -0.061 0.000 1.157 114 P CA 1.435 64.546 63.100 0.019 0.000 0.874 114 P CB -0.090 31.617 31.700 0.013 0.000 0.790 115 D N -0.896 119.456 120.400 -0.080 0.000 2.183 115 D HA -0.097 4.544 4.640 0.002 0.000 0.203 115 D C 1.832 178.064 176.300 -0.113 0.000 0.969 115 D CA 0.871 54.788 54.000 -0.138 0.000 0.842 115 D CB -0.439 40.301 40.800 -0.100 0.000 0.957 115 D HN 0.340 nan 8.370 nan 0.000 0.484 116 E N 0.749 120.920 120.200 -0.049 0.000 2.204 116 E HA -0.078 4.273 4.350 0.002 0.000 0.194 116 E C 1.984 178.574 176.600 -0.016 0.000 0.989 116 E CA 0.875 57.258 56.400 -0.028 0.000 0.824 116 E CB 0.034 29.736 29.700 0.004 0.000 0.756 116 E HN 0.181 nan 8.360 nan 0.000 0.477 117 A N 1.364 124.193 122.820 0.014 0.000 1.929 117 A HA -0.115 4.206 4.320 0.002 0.000 0.216 117 A C 2.018 179.645 177.584 0.071 0.000 1.176 117 A CA 0.829 52.933 52.037 0.110 0.000 0.628 117 A CB -0.199 18.947 19.000 0.244 0.000 0.816 117 A HN 0.045 nan 8.150 nan 0.000 0.444 118 R N -0.278 120.060 120.500 -0.269 0.000 2.083 118 R HA -0.157 4.184 4.340 0.002 0.000 0.237 118 R C 2.487 178.675 176.300 -0.186 0.000 1.137 118 R CA 1.390 57.182 56.100 -0.514 0.000 0.951 118 R CB -0.550 29.325 30.300 -0.707 0.000 0.851 118 R HN 0.501 nan 8.270 nan 0.000 0.434 119 A N 1.427 124.164 122.820 -0.138 0.000 1.908 119 A HA -0.180 4.141 4.320 0.002 0.000 0.218 119 A C 2.162 179.715 177.584 -0.052 0.000 1.181 119 A CA 1.224 53.213 52.037 -0.080 0.000 0.627 119 A CB -0.624 18.336 19.000 -0.067 0.000 0.818 119 A HN 0.349 nan 8.150 nan 0.000 0.445 120 L N -0.495 120.705 121.223 -0.039 0.000 2.017 120 L HA -0.156 4.185 4.340 0.002 0.000 0.208 120 L C 2.246 179.090 176.870 -0.043 0.000 1.073 120 L CA 1.475 56.279 54.840 -0.059 0.000 0.745 120 L CB -0.243 41.778 42.059 -0.063 0.000 0.894 120 L HN 0.317 nan 8.230 nan 0.000 0.432 121 I N 0.284 120.882 120.570 0.048 0.000 2.353 121 I HA -0.193 3.978 4.170 0.002 0.000 0.248 121 I C 2.900 179.055 176.117 0.064 0.000 1.119 121 I CA 1.297 62.655 61.300 0.097 0.000 1.417 121 I CB -1.707 36.437 38.000 0.240 0.000 1.078 121 I HN 0.284 nan 8.210 nan 0.000 0.421 122 A N 1.559 124.400 122.820 0.035 0.000 1.917 122 A HA -0.263 4.058 4.320 0.002 0.000 0.219 122 A C 2.203 179.790 177.584 0.004 0.000 1.182 122 A CA 2.267 54.316 52.037 0.019 0.000 0.633 122 A CB -0.629 18.362 19.000 -0.015 0.000 0.819 122 A HN 0.566 nan 8.150 nan 0.000 0.448 123 E N 0.071 120.262 120.200 -0.016 0.000 2.107 123 E HA -0.151 4.201 4.350 0.002 0.000 0.191 123 E C 1.708 178.298 176.600 -0.017 0.000 0.982 123 E CA 1.503 57.888 56.400 -0.024 0.000 0.809 123 E CB -0.205 29.471 29.700 -0.040 0.000 0.756 123 E HN 0.392 nan 8.360 nan 0.000 0.459 124 K N 0.971 121.360 120.400 -0.017 0.000 2.148 124 K HA 0.063 4.384 4.320 0.002 0.000 0.204 124 K C 1.091 177.711 176.600 0.032 0.000 1.050 124 K CA 0.875 57.166 56.287 0.007 0.000 0.942 124 K CB -0.823 31.691 32.500 0.023 0.000 0.724 124 K HN 0.261 nan 8.250 nan 0.000 0.446 125 G N 2.535 111.357 108.800 0.037 0.000 2.353 125 G HA2 -0.099 3.862 3.960 0.002 0.000 0.239 125 G HA3 -0.099 3.862 3.960 0.002 0.000 0.239 125 G C -0.534 174.368 174.900 0.003 0.000 1.295 125 G CA -0.211 44.913 45.100 0.039 0.000 0.884 125 G HN 0.057 nan 8.290 nan 0.000 0.537 126 D N 1.641 122.026 120.400 -0.024 0.000 2.435 126 D HA 0.130 4.771 4.640 0.002 0.000 0.230 126 D C 1.212 177.480 176.300 -0.054 0.000 1.215 126 D CA -0.072 53.903 54.000 -0.042 0.000 0.947 126 D CB 0.711 41.473 40.800 -0.064 0.000 1.048 126 D HN 0.121 nan 8.370 nan 0.000 0.512 127 S N 1.546 117.223 115.700 -0.039 0.000 2.562 127 S HA -0.087 4.384 4.470 0.002 0.000 0.221 127 S C 1.862 176.433 174.600 -0.047 0.000 0.975 127 S CA 0.895 59.070 58.200 -0.042 0.000 0.918 127 S CB 0.059 63.243 63.200 -0.028 0.000 0.772 127 S HN 0.705 nan 8.310 nan 0.000 0.531 128 T N -0.476 114.050 114.554 -0.047 0.000 3.113 128 T HA 0.203 4.554 4.350 0.002 0.000 0.263 128 T C 0.563 175.228 174.700 -0.057 0.000 1.143 128 T CA 0.261 62.334 62.100 -0.045 0.000 1.090 128 T CB -0.490 68.355 68.868 -0.039 0.000 0.922 128 T HN 0.310 nan 8.240 nan 0.000 0.521 129 I N 2.475 123.000 120.570 -0.074 0.000 2.282 129 I HA 0.485 4.657 4.170 0.002 0.000 0.290 129 I C 0.545 176.605 176.117 -0.095 0.000 1.090 129 I CA -0.859 60.386 61.300 -0.091 0.000 1.231 129 I CB 0.364 38.292 38.000 -0.121 0.000 1.434 129 I HN 0.190 nan 8.210 nan 0.000 0.487 130 A N 4.343 127.116 122.820 -0.077 0.000 2.310 130 A HA 0.368 4.689 4.320 0.002 0.000 0.299 130 A C 0.427 177.963 177.584 -0.080 0.000 1.147 130 A CA -0.257 51.736 52.037 -0.073 0.000 0.818 130 A CB 0.356 19.323 19.000 -0.055 0.000 1.096 130 A HN 0.865 nan 8.150 nan 0.000 0.495 131 D N 0.654 121.003 120.400 -0.086 0.000 2.828 131 D HA -0.096 4.545 4.640 0.002 0.000 0.241 131 D C -2.305 173.938 176.300 -0.095 0.000 1.142 131 D CA 0.435 54.385 54.000 -0.083 0.000 0.755 131 D CB -1.030 39.734 40.800 -0.060 0.000 1.014 131 D HN 0.354 nan 8.370 nan 0.000 0.420 132 P HA 0.054 nan 4.420 nan 0.000 0.268 132 P C 0.359 177.596 177.300 -0.105 0.000 1.205 132 P CA 0.030 63.048 63.100 -0.137 0.000 0.771 132 P CB 0.810 32.389 31.700 -0.201 0.000 0.858 133 Q N -0.026 119.722 119.800 -0.087 0.000 2.369 133 Q HA 0.083 4.424 4.340 0.002 0.000 0.254 133 Q C 0.724 176.694 176.000 -0.049 0.000 0.858 133 Q CA 0.796 56.561 55.803 -0.063 0.000 0.961 133 Q CB 0.161 28.868 28.738 -0.052 0.000 1.119 133 Q HN 0.607 nan 8.270 nan 0.000 0.538 134 T N -3.035 111.488 114.554 -0.052 0.000 2.945 134 T HA 0.378 4.729 4.350 0.002 0.000 0.286 134 T C 0.779 175.497 174.700 0.030 0.000 1.025 134 T CA -0.845 61.244 62.100 -0.018 0.000 1.039 134 T CB 1.260 70.108 68.868 -0.033 0.000 1.068 134 T HN 0.097 nan 8.240 nan 0.000 0.497 135 F N 0.867 120.746 119.950 -0.118 0.000 2.065 135 F HA -0.156 4.373 4.527 0.003 0.000 0.298 135 F C 2.551 178.274 175.800 -0.128 0.000 1.112 135 F CA 1.976 59.916 58.000 -0.101 0.000 1.212 135 F CB -0.045 38.895 39.000 -0.100 0.000 0.975 135 F HN 0.964 nan 8.300 nan 0.000 0.476 136 E N 0.536 120.607 120.200 -0.215 0.000 2.048 136 E HA -0.336 4.015 4.350 0.002 0.000 0.202 136 E C 1.918 178.217 176.600 -0.502 0.000 1.021 136 E CA 2.342 58.467 56.400 -0.458 0.000 0.825 136 E CB -0.365 29.182 29.700 -0.255 0.000 0.756 136 E HN 0.618 nan 8.360 nan 0.000 0.454 137 E N -0.312 119.714 120.200 -0.290 0.000 2.110 137 E HA -0.254 4.097 4.350 0.002 0.000 0.193 137 E C 2.198 178.627 176.600 -0.284 0.000 0.988 137 E CA 1.218 57.457 56.400 -0.268 0.000 0.804 137 E CB -0.093 29.499 29.700 -0.180 0.000 0.745 137 E HN 0.249 nan 8.360 nan 0.000 0.458 138 Q N 0.859 120.518 119.800 -0.235 0.000 2.079 138 Q HA -0.107 4.234 4.340 0.002 0.000 0.200 138 Q C 1.953 177.785 176.000 -0.280 0.000 0.974 138 Q CA 1.751 57.378 55.803 -0.294 0.000 0.840 138 Q CB -0.259 28.397 28.738 -0.135 0.000 0.898 138 Q HN 0.239 nan 8.270 nan 0.000 0.430 139 A N 0.165 122.851 122.820 -0.224 0.000 1.902 139 A HA -0.125 4.196 4.320 0.002 0.000 0.217 139 A C 2.118 179.525 177.584 -0.296 0.000 1.181 139 A CA 1.385 53.261 52.037 -0.268 0.000 0.623 139 A CB -0.800 17.896 19.000 -0.505 0.000 0.818 139 A HN 0.453 nan 8.150 nan 0.000 0.443 140 L N -1.114 119.834 121.223 -0.459 0.000 2.017 140 L HA -0.200 4.141 4.340 0.002 0.000 0.208 140 L C 2.833 179.594 176.870 -0.183 0.000 1.073 140 L CA 1.906 56.543 54.840 -0.338 0.000 0.745 140 L CB -0.457 41.374 42.059 -0.381 0.000 0.894 140 L HN 0.482 nan 8.230 nan 0.000 0.432 141 R N -0.532 119.838 120.500 -0.216 0.000 2.081 141 R HA -0.197 4.144 4.340 0.002 0.000 0.235 141 R C 2.353 178.623 176.300 -0.051 0.000 1.131 141 R CA 1.613 57.610 56.100 -0.172 0.000 0.960 141 R CB -0.213 29.918 30.300 -0.282 0.000 0.856 141 R HN 0.103 nan 8.270 nan 0.000 0.436 142 F N 0.611 120.500 119.950 -0.102 0.000 2.113 142 F HA -0.065 4.463 4.527 0.001 0.000 0.297 142 F C 2.053 177.826 175.800 -0.045 0.000 1.103 142 F CA 1.396 59.356 58.000 -0.068 0.000 1.248 142 F CB -0.020 38.927 39.000 -0.088 0.000 0.999 142 F HN 0.155 nan 8.300 nan 0.000 0.475 143 I N -4.189 116.466 120.570 0.142 0.000 4.442 143 I HA 0.580 4.751 4.170 0.002 0.000 0.331 143 I C 0.691 176.865 176.117 0.094 0.000 1.364 143 I CA 0.255 61.610 61.300 0.092 0.000 1.207 143 I CB 0.225 38.245 38.000 0.035 0.000 1.298 143 I HN 0.110 nan 8.210 nan 0.000 0.463 144 G N 2.517 111.350 108.800 0.055 0.000 2.756 144 G HA2 -0.242 3.720 3.960 0.002 0.000 0.678 144 G HA3 -0.242 3.720 3.960 0.002 0.000 0.678 144 G C 0.120 175.091 174.900 0.117 0.000 1.349 144 G CA 0.164 45.307 45.100 0.073 0.000 0.847 144 G HN 0.329 nan 8.290 nan 0.000 0.548 145 K N 0.003 120.482 120.400 0.132 0.000 2.062 145 K HA -0.032 4.289 4.320 0.002 0.000 0.205 145 K C 2.353 179.081 176.600 0.213 0.000 1.051 145 K CA 1.952 58.348 56.287 0.181 0.000 0.941 145 K CB -0.173 32.405 32.500 0.130 0.000 0.719 145 K HN 0.667 nan 8.250 nan 0.000 0.440 146 E N 0.726 121.067 120.200 0.235 0.000 2.031 146 E HA -0.206 4.145 4.350 0.002 0.000 0.193 146 E C 2.154 178.843 176.600 0.147 0.000 0.994 146 E CA 1.356 57.926 56.400 0.284 0.000 0.800 146 E CB -0.133 29.865 29.700 0.496 0.000 0.752 146 E HN 0.246 nan 8.360 nan 0.000 0.447 147 L N 0.126 121.384 121.223 0.059 0.000 2.027 147 L HA -0.196 4.145 4.340 0.002 0.000 0.206 147 L C 2.626 179.558 176.870 0.103 0.000 1.074 147 L CA 1.175 55.938 54.840 -0.128 0.000 0.745 147 L CB -0.500 41.546 42.059 -0.022 0.000 0.898 147 L HN 0.203 nan 8.230 nan 0.000 0.433 148 Y N 1.263 121.562 120.300 -0.001 0.000 2.114 148 Y HA -0.315 4.237 4.550 0.003 0.000 0.282 148 Y C 2.445 178.383 175.900 0.063 0.000 1.165 148 Y CA 1.931 60.017 58.100 -0.024 0.000 1.148 148 Y CB -0.252 38.124 38.460 -0.140 0.000 0.972 148 Y HN 0.203 nan 8.280 nan 0.000 0.504 149 E N -0.259 119.801 120.200 -0.233 0.000 2.107 149 E HA -0.098 4.253 4.350 0.002 0.000 0.191 149 E C 2.352 178.807 176.600 -0.240 0.000 0.982 149 E CA 0.717 56.926 56.400 -0.317 0.000 0.809 149 E CB -0.252 29.394 29.700 -0.089 0.000 0.756 149 E HN 0.581 nan 8.360 nan 0.000 0.459 150 A N 0.508 123.182 122.820 -0.242 0.000 1.873 150 A HA -0.093 4.228 4.320 0.002 0.000 0.215 150 A C 1.707 178.950 177.584 -0.568 0.000 1.186 150 A CA 1.118 52.880 52.037 -0.459 0.000 0.616 150 A CB -0.432 18.145 19.000 -0.704 0.000 0.823 150 A HN 0.193 nan 8.150 nan 0.000 0.442 151 F N -3.461 116.387 119.950 -0.171 0.000 2.694 151 F HA 0.289 4.820 4.527 0.006 0.000 0.292 151 F C 1.580 177.194 175.800 -0.309 0.000 1.121 151 F CA 0.005 57.845 58.000 -0.268 0.000 1.352 151 F CB 0.376 39.148 39.000 -0.381 0.000 1.107 151 F HN 0.173 nan 8.300 nan 0.000 0.597 152 F N -0.350 119.556 119.950 -0.073 0.000 2.537 152 F HA 0.170 4.698 4.527 0.001 0.000 0.277 152 F C 2.207 177.894 175.800 -0.189 0.000 1.013 152 F CA 0.137 58.094 58.000 -0.070 0.000 1.332 152 F CB -0.292 38.655 39.000 -0.089 0.000 1.108 152 F HN -0.385 nan 8.300 nan 0.000 0.679 153 K N 0.855 121.054 120.400 -0.336 0.000 1.973 153 K HA -0.111 4.210 4.320 0.002 0.000 0.212 153 K C 2.310 178.849 176.600 -0.101 0.000 1.047 153 K CA 1.818 57.876 56.287 -0.381 0.000 0.937 153 K CB -0.891 31.201 32.500 -0.679 0.000 0.721 153 K HN 0.269 nan 8.250 nan 0.000 0.440 154 G N -0.092 108.662 108.800 -0.078 0.000 2.476 154 G HA2 -0.319 3.642 3.960 0.002 0.000 0.218 154 G HA3 -0.319 3.642 3.960 0.002 0.000 0.218 154 G C 1.443 176.396 174.900 0.088 0.000 1.164 154 G CA 1.207 46.312 45.100 0.008 0.000 0.768 154 G HN 0.467 nan 8.290 nan 0.000 0.560 155 Y N 1.757 122.062 120.300 0.010 0.000 2.242 155 Y HA -0.071 4.479 4.550 0.000 0.000 0.291 155 Y C 3.192 179.179 175.900 0.144 0.000 1.137 155 Y CA 1.880 60.015 58.100 0.058 0.000 1.181 155 Y CB -0.359 38.116 38.460 0.025 0.000 0.989 155 Y HN 0.202 nan 8.280 nan 0.000 0.527 156 T N 0.971 115.685 114.554 0.268 0.000 2.684 156 T HA -0.238 4.113 4.350 0.002 0.000 0.267 156 T C 2.011 176.869 174.700 0.263 0.000 1.036 156 T CA 2.102 64.420 62.100 0.363 0.000 1.148 156 T CB -0.522 68.564 68.868 0.365 0.000 0.863 156 T HN 0.315 nan 8.240 nan 0.000 0.436 157 I N 0.620 121.276 120.570 0.143 0.000 2.163 157 I HA -0.237 3.934 4.170 0.002 0.000 0.243 157 I C 2.620 178.786 176.117 0.081 0.000 1.085 157 I CA 1.507 62.872 61.300 0.109 0.000 1.347 157 I CB -0.282 37.754 38.000 0.060 0.000 1.044 157 I HN 0.215 nan 8.210 nan 0.000 0.408 158 K N 0.012 120.414 120.400 0.003 0.000 2.025 158 K HA -0.196 4.125 4.320 0.002 0.000 0.207 158 K C 2.220 178.768 176.600 -0.087 0.000 1.049 158 K CA 1.257 57.508 56.287 -0.060 0.000 0.933 158 K CB -0.184 32.230 32.500 -0.143 0.000 0.714 158 K HN 0.368 nan 8.250 nan 0.000 0.438 159 Q N -0.853 118.845 119.800 -0.170 0.000 2.046 159 Q HA -0.157 4.184 4.340 0.002 0.000 0.200 159 Q C 1.482 177.415 176.000 -0.111 0.000 0.975 159 Q CA 1.555 57.233 55.803 -0.209 0.000 0.836 159 Q CB 0.081 28.680 28.738 -0.232 0.000 0.896 159 Q HN 0.410 nan 8.270 nan 0.000 0.428 160 W N -1.148 120.150 121.300 -0.004 0.000 3.013 160 W HA 0.253 4.913 4.660 0.000 0.000 0.280 160 W C 1.065 177.620 176.519 0.060 0.000 1.249 160 W CA 0.537 57.909 57.345 0.045 0.000 1.577 160 W CB 0.606 30.112 29.460 0.076 0.000 1.057 160 W HN 0.264 nan 8.180 nan 0.000 0.613 161 G N 1.309 110.264 108.800 0.259 0.000 2.198 161 G HA2 -0.298 3.664 3.960 0.002 0.000 0.260 161 G HA3 -0.298 3.664 3.960 0.002 0.000 0.260 161 G C -0.139 174.872 174.900 0.185 0.000 1.025 161 G CA 0.500 45.708 45.100 0.180 0.000 0.769 161 G HN 0.197 nan 8.290 nan 0.000 0.507 162 M N -1.001 118.728 119.600 0.215 0.000 2.569 162 M HA 0.404 4.885 4.480 0.002 0.000 0.279 162 M C -0.449 175.927 176.300 0.128 0.000 1.253 162 M CA -1.004 54.388 55.300 0.154 0.000 0.867 162 M CB 1.750 34.439 32.600 0.147 0.000 1.727 162 M HN -0.012 nan 8.290 nan 0.000 0.467 163 Q N 1.225 121.077 119.800 0.086 0.000 2.299 163 Q HA 0.254 4.595 4.340 0.002 0.000 0.246 163 Q C -1.878 174.162 176.000 0.067 0.000 0.935 163 Q CA -1.514 54.332 55.803 0.071 0.000 0.887 163 Q CB 0.823 29.593 28.738 0.054 0.000 1.223 163 Q HN 0.303 nan 8.270 nan 0.000 0.439 164 P HA -0.156 nan 4.420 nan 0.000 0.221 164 P C 1.195 178.520 177.300 0.042 0.000 1.145 164 P CA 1.315 64.442 63.100 0.044 0.000 0.795 164 P CB 0.160 31.737 31.700 -0.205 0.000 0.775 165 S N -0.229 115.483 115.700 0.020 0.000 2.442 165 S HA -0.145 4.326 4.470 0.002 0.000 0.236 165 S C 1.545 176.150 174.600 0.009 0.000 1.007 165 S CA 0.910 59.110 58.200 0.000 0.000 0.965 165 S CB -1.056 62.142 63.200 -0.003 0.000 0.773 165 S HN 0.303 nan 8.310 nan 0.000 0.504 166 E N 0.426 120.638 120.200 0.019 0.000 2.489 166 E HA 0.317 4.668 4.350 0.002 0.000 0.193 166 E C -0.137 176.456 176.600 -0.013 0.000 1.057 166 E CA 0.005 56.412 56.400 0.011 0.000 0.866 166 E CB 0.031 29.747 29.700 0.026 0.000 0.916 166 E HN 0.504 nan 8.360 nan 0.000 0.500 167 L N 0.869 122.086 121.223 -0.010 0.000 2.309 167 L HA 0.450 4.791 4.340 0.002 0.000 0.261 167 L C -2.476 174.372 176.870 -0.037 0.000 1.021 167 L CA -2.602 52.189 54.840 -0.082 0.000 0.823 167 L CB 2.232 44.162 42.059 -0.215 0.000 1.366 167 L HN -0.213 nan 8.230 nan 0.000 0.423 168 P HA 0.149 nan 4.420 nan 0.000 0.281 168 P C -0.228 177.048 177.300 -0.041 0.000 1.249 168 P CA -0.425 62.640 63.100 -0.059 0.000 0.810 168 P CB 1.363 33.021 31.700 -0.070 0.000 1.008 169 A N 2.342 125.148 122.820 -0.023 0.000 2.070 169 A HA -0.156 4.165 4.320 0.002 0.000 0.220 169 A C 1.958 179.527 177.584 -0.026 0.000 1.159 169 A CA 2.086 54.115 52.037 -0.013 0.000 0.656 169 A CB -1.539 17.426 19.000 -0.059 0.000 0.800 169 A HN 0.631 nan 8.150 nan 0.000 0.453 170 S N -0.817 114.856 115.700 -0.045 0.000 2.561 170 S HA 0.004 4.476 4.470 0.002 0.000 0.225 170 S C 1.585 176.151 174.600 -0.056 0.000 0.977 170 S CA 0.645 58.824 58.200 -0.035 0.000 0.926 170 S CB -0.299 62.882 63.200 -0.031 0.000 0.769 170 S HN 0.268 nan 8.310 nan 0.000 0.533 171 I N 2.012 122.504 120.570 -0.130 0.000 2.394 171 I HA 0.110 4.281 4.170 0.002 0.000 0.251 171 I C 0.296 176.307 176.117 -0.177 0.000 1.136 171 I CA 0.383 61.547 61.300 -0.226 0.000 1.425 171 I CB -0.747 36.953 38.000 -0.501 0.000 1.079 171 I HN 0.474 nan 8.210 nan 0.000 0.425 172 L N -1.505 119.673 121.223 -0.075 0.000 2.377 172 L HA 0.476 4.817 4.340 0.002 0.000 0.270 172 L C 0.278 177.270 176.870 0.204 0.000 0.991 172 L CA -0.710 54.173 54.840 0.073 0.000 0.851 172 L CB 0.689 42.847 42.059 0.166 0.000 1.218 172 L HN -0.166 nan 8.230 nan 0.000 0.420 173 K N 1.649 122.136 120.400 0.144 0.000 2.379 173 K HA 0.298 4.619 4.320 0.002 0.000 0.194 173 K C 0.362 177.101 176.600 0.231 0.000 1.031 173 K CA 0.348 56.738 56.287 0.172 0.000 1.037 173 K CB 0.452 33.001 32.500 0.082 0.000 0.824 173 K HN 0.576 nan 8.250 nan 0.000 0.516 174 R N 0.910 121.468 120.500 0.096 0.000 2.670 174 R HA 0.227 4.568 4.340 0.002 0.000 0.289 174 R C -1.235 174.651 176.300 -0.689 0.000 0.965 174 R CA -0.977 55.034 56.100 -0.148 0.000 0.899 174 R CB 1.212 31.442 30.300 -0.117 0.000 1.173 174 R HN -0.088 nan 8.270 nan 0.000 0.456 175 L N 5.598 126.065 121.223 -1.261 0.000 2.667 175 L HA 0.078 4.419 4.340 0.002 0.000 0.278 175 L C -2.113 174.404 176.870 -0.588 0.000 1.217 175 L CA -0.413 53.589 54.840 -1.397 0.000 0.935 175 L CB 0.297 41.916 42.059 -0.733 0.000 1.193 175 L HN 0.504 nan 8.230 nan 0.000 0.493 176 P HA 0.245 nan 4.420 nan 0.000 0.208 176 P C -1.343 175.808 177.300 -0.249 0.000 1.863 176 P CA -0.160 62.815 63.100 -0.207 0.000 1.037 176 P CB 0.565 32.293 31.700 0.047 0.000 1.881 177 V N 2.728 122.397 119.914 -0.408 0.000 2.686 177 V HA 0.374 4.496 4.120 0.002 0.000 0.306 177 V C 0.388 176.046 176.094 -0.725 0.000 1.065 177 V CA -0.796 61.128 62.300 -0.627 0.000 0.894 177 V CB 2.779 34.052 31.823 -0.917 0.000 1.004 177 V HN 0.211 nan 8.190 nan 0.000 0.424 178 R N 3.693 123.860 120.500 -0.555 0.000 2.234 178 R HA 0.390 4.731 4.340 0.002 0.000 0.324 178 R C -0.786 175.217 176.300 -0.494 0.000 1.054 178 R CA -0.126 55.721 56.100 -0.422 0.000 0.912 178 R CB 0.664 30.807 30.300 -0.262 0.000 1.030 178 R HN 0.617 nan 8.270 nan 0.000 0.455 179 F N 3.414 123.279 119.950 -0.143 0.000 2.980 179 F HA 0.123 4.651 4.527 0.002 0.000 0.299 179 F C 0.275 175.964 175.800 -0.186 0.000 1.211 179 F CA -0.528 57.378 58.000 -0.156 0.000 1.328 179 F CB -0.284 38.648 39.000 -0.114 0.000 1.154 179 F HN 0.591 nan 8.300 nan 0.000 0.528 180 N N -2.368 116.248 118.700 -0.141 0.000 3.039 180 N HA 0.164 4.905 4.740 0.002 0.000 0.257 180 N C -0.724 174.611 175.510 -0.292 0.000 1.497 180 N CA -0.987 51.950 53.050 -0.187 0.000 0.861 180 N CB 0.397 38.857 38.487 -0.044 0.000 1.479 180 N HN -0.019 nan 8.380 nan 0.000 0.547 181 Y N -1.198 119.099 120.300 -0.005 0.000 2.470 181 Y HA 0.202 4.752 4.550 0.001 0.000 0.302 181 Y C 0.090 175.977 175.900 -0.022 0.000 1.194 181 Y CA -0.366 57.725 58.100 -0.015 0.000 1.271 181 Y CB 0.016 38.454 38.460 -0.037 0.000 1.092 181 Y HN 0.523 nan 8.280 nan 0.000 0.513 182 D N 1.487 121.918 120.400 0.051 0.000 2.325 182 D HA -0.020 4.621 4.640 0.002 0.000 0.251 182 D C 0.103 176.398 176.300 -0.010 0.000 1.196 182 D CA -0.061 53.951 54.000 0.021 0.000 0.866 182 D CB 0.638 41.432 40.800 -0.010 0.000 1.101 182 D HN 0.365 nan 8.370 nan 0.000 0.476 183 D N 1.924 122.329 120.400 0.009 0.000 2.538 183 D HA -0.015 4.626 4.640 0.002 0.000 0.231 183 D C -0.029 176.263 176.300 -0.014 0.000 1.229 183 D CA -0.619 53.372 54.000 -0.015 0.000 0.828 183 D CB -0.566 40.246 40.800 0.021 0.000 1.035 183 D HN 0.114 nan 8.370 nan 0.000 0.495 184 N N 0.966 119.660 118.700 -0.009 0.000 2.452 184 N HA -0.103 4.638 4.740 0.002 0.000 0.266 184 N C 0.361 175.855 175.510 -0.027 0.000 1.209 184 N CA -0.125 52.933 53.050 0.014 0.000 0.929 184 N CB 0.310 38.818 38.487 0.036 0.000 1.063 184 N HN 0.125 nan 8.380 nan 0.000 0.472 185 Y N 4.105 124.271 120.300 -0.223 0.000 2.242 185 Y HA 0.051 4.602 4.550 0.001 0.000 0.291 185 Y C 0.001 175.550 175.900 -0.584 0.000 1.137 185 Y CA 1.345 59.156 58.100 -0.483 0.000 1.181 185 Y CB 0.153 38.168 38.460 -0.742 0.000 0.989 185 Y HN 0.476 nan 8.280 nan 0.000 0.527 186 F N 0.256 120.302 119.950 0.159 0.000 2.436 186 F HA 0.281 4.809 4.527 0.002 0.000 0.340 186 F C 0.838 176.713 175.800 0.125 0.000 1.113 186 F CA -0.916 57.138 58.000 0.090 0.000 1.022 186 F CB 0.875 39.834 39.000 -0.068 0.000 1.128 186 F HN -0.140 nan 8.300 nan 0.000 0.466 187 N N 1.068 119.938 118.700 0.284 0.000 2.383 187 N HA -0.024 4.718 4.740 0.002 0.000 0.192 187 N C 0.082 175.634 175.510 0.071 0.000 1.141 187 N CA 0.129 53.238 53.050 0.098 0.000 0.851 187 N CB -0.145 38.322 38.487 -0.032 0.000 0.976 187 N HN 0.611 nan 8.380 nan 0.000 0.465 188 H N 0.897 120.011 119.070 0.074 0.000 2.707 188 H HA 0.008 4.565 4.556 0.002 0.000 0.359 188 H C 1.251 176.543 175.328 -0.061 0.000 1.113 188 H CA 0.205 56.280 56.048 0.046 0.000 1.422 188 H CB 1.922 31.766 29.762 0.136 0.000 1.443 188 H HN 0.045 nan 8.280 nan 0.000 0.591 189 K N 2.517 122.867 120.400 -0.083 0.000 2.032 189 K HA -0.097 4.224 4.320 0.002 0.000 0.209 189 K C -0.293 175.900 176.600 -0.678 0.000 1.048 189 K CA 1.268 57.294 56.287 -0.435 0.000 0.927 189 K CB 0.181 32.296 32.500 -0.642 0.000 0.712 189 K HN 0.303 nan 8.250 nan 0.000 0.441 190 F N 1.045 120.878 119.950 -0.195 0.000 2.436 190 F HA 0.400 4.928 4.527 0.002 0.000 0.340 190 F C -0.406 175.247 175.800 -0.245 0.000 1.113 190 F CA -0.733 56.920 58.000 -0.579 0.000 1.022 190 F CB 1.905 40.115 39.000 -1.317 0.000 1.128 190 F HN -0.057 nan 8.300 nan 0.000 0.466 191 Q N 1.636 121.456 119.800 0.033 0.000 2.315 191 Q HA 0.742 5.083 4.340 0.002 0.000 0.273 191 Q C -0.495 175.815 176.000 0.516 0.000 1.053 191 Q CA -1.008 55.000 55.803 0.342 0.000 0.817 191 Q CB 3.175 32.108 28.738 0.325 0.000 1.326 191 Q HN 0.963 nan 8.270 nan 0.000 0.423 192 G N 0.868 110.068 108.800 0.667 0.000 2.342 192 G HA2 0.567 4.528 3.960 0.002 0.000 0.297 192 G HA3 0.567 4.528 3.960 0.002 0.000 0.297 192 G C -2.159 173.042 174.900 0.502 0.000 1.313 192 G CA -0.656 44.818 45.100 0.623 0.000 0.830 192 G HN 0.370 nan 8.290 nan 0.000 0.506 193 M N 1.128 120.934 119.600 0.343 0.000 2.386 193 M HA 0.640 5.121 4.480 0.002 0.000 0.293 193 M C -2.698 173.617 176.300 0.025 0.000 1.120 193 M CA -2.253 53.187 55.300 0.233 0.000 0.909 193 M CB 2.940 35.761 32.600 0.368 0.000 1.661 193 M HN 0.326 nan 8.290 nan 0.000 0.452 194 P HA 0.212 nan 4.420 nan 0.000 0.285 194 P C -0.710 176.501 177.300 -0.148 0.000 1.259 194 P CA -0.173 62.772 63.100 -0.258 0.000 0.794 194 P CB 1.210 32.666 31.700 -0.407 0.000 0.940 195 K N 2.213 122.468 120.400 -0.242 0.000 2.057 195 K HA -0.083 4.238 4.320 0.002 0.000 0.206 195 K C 0.719 177.375 176.600 0.094 0.000 1.050 195 K CA 1.570 57.715 56.287 -0.236 0.000 0.935 195 K CB -0.238 32.031 32.500 -0.384 0.000 0.715 195 K HN 0.422 nan 8.250 nan 0.000 0.439 196 C N 1.301 120.591 119.300 -0.017 0.000 2.614 196 C HA 0.429 4.890 4.460 0.002 0.000 0.299 196 C C 0.477 175.443 174.990 -0.040 0.000 1.293 196 C CA -0.217 58.807 59.018 0.010 0.000 1.713 196 C CB -1.189 26.536 27.740 -0.024 0.000 1.890 196 C HN 0.725 nan 8.230 nan 0.000 0.602 197 G N -0.427 108.317 108.800 -0.093 0.000 2.692 197 G HA2 -0.202 3.759 3.960 0.002 0.000 0.686 197 G HA3 -0.202 3.759 3.960 0.002 0.000 0.686 197 G C -0.232 174.521 174.900 -0.246 0.000 1.243 197 G CA -0.562 44.422 45.100 -0.193 0.000 0.782 197 G HN 0.302 nan 8.290 nan 0.000 0.625 198 Y N 0.619 120.868 120.300 -0.086 0.000 2.274 198 Y HA -0.101 4.450 4.550 0.002 0.000 0.290 198 Y C 3.308 179.139 175.900 -0.115 0.000 1.145 198 Y CA 2.222 60.294 58.100 -0.047 0.000 1.203 198 Y CB -0.344 38.099 38.460 -0.028 0.000 0.984 198 Y HN 0.652 nan 8.280 nan 0.000 0.533 199 T N -0.337 114.204 114.554 -0.022 0.000 2.746 199 T HA -0.192 4.160 4.350 0.002 0.000 0.267 199 T C 1.818 176.502 174.700 -0.026 0.000 1.039 199 T CA 1.399 63.483 62.100 -0.027 0.000 1.142 199 T CB -0.187 68.633 68.868 -0.079 0.000 0.866 199 T HN 0.300 nan 8.240 nan 0.000 0.444 200 Q N 0.494 120.268 119.800 -0.044 0.000 2.119 200 Q HA 0.054 4.395 4.340 0.002 0.000 0.201 200 Q C 2.271 178.254 176.000 -0.027 0.000 0.972 200 Q CA 0.915 56.698 55.803 -0.033 0.000 0.847 200 Q CB -0.547 28.166 28.738 -0.041 0.000 0.903 200 Q HN 0.533 nan 8.270 nan 0.000 0.433 201 M N -0.042 119.541 119.600 -0.028 0.000 2.108 201 M HA -0.169 4.312 4.480 0.002 0.000 0.261 201 M C 1.748 178.042 176.300 -0.010 0.000 1.066 201 M CA 1.475 56.780 55.300 0.008 0.000 1.107 201 M CB 0.016 32.656 32.600 0.066 0.000 1.356 201 M HN 0.119 nan 8.290 nan 0.000 0.406 202 I N -0.254 120.278 120.570 -0.063 0.000 2.584 202 I HA -0.215 3.956 4.170 0.002 0.000 0.255 202 I C 2.338 178.402 176.117 -0.089 0.000 1.145 202 I CA 0.731 61.947 61.300 -0.140 0.000 1.462 202 I CB -0.338 37.487 38.000 -0.291 0.000 1.102 202 I HN 0.307 nan 8.210 nan 0.000 0.433 203 K N 0.612 120.984 120.400 -0.047 0.000 2.152 203 K HA -0.230 4.091 4.320 0.002 0.000 0.206 203 K C 2.287 178.881 176.600 -0.011 0.000 1.048 203 K CA 1.835 58.111 56.287 -0.019 0.000 0.933 203 K CB -0.068 32.432 32.500 -0.001 0.000 0.721 203 K HN 0.211 nan 8.250 nan 0.000 0.447 204 S N 0.317 116.014 115.700 -0.005 0.000 2.377 204 S HA -0.040 4.431 4.470 0.002 0.000 0.223 204 S C 1.914 176.515 174.600 0.000 0.000 1.030 204 S CA 0.743 58.975 58.200 0.052 0.000 0.970 204 S CB -0.254 63.024 63.200 0.131 0.000 0.830 204 S HN 0.367 nan 8.310 nan 0.000 0.473 205 I N 1.560 121.987 120.570 -0.238 0.000 2.248 205 I HA -0.180 3.991 4.170 0.002 0.000 0.248 205 I C 1.962 178.021 176.117 -0.095 0.000 1.107 205 I CA 1.233 62.311 61.300 -0.369 0.000 1.373 205 I CB -0.303 37.526 38.000 -0.284 0.000 1.055 205 I HN 0.320 nan 8.210 nan 0.000 0.418 206 L N 0.150 121.342 121.223 -0.052 0.000 2.552 206 L HA -0.048 4.294 4.340 0.002 0.000 0.227 206 L C 0.775 177.671 176.870 0.043 0.000 1.146 206 L CA 0.100 54.934 54.840 -0.008 0.000 0.858 206 L CB -0.551 41.495 42.059 -0.021 0.000 0.969 206 L HN 0.223 nan 8.230 nan 0.000 0.451 207 N N 0.944 119.679 118.700 0.058 0.000 2.663 207 N HA 0.038 4.780 4.740 0.002 0.000 0.250 207 N C -0.837 174.750 175.510 0.129 0.000 1.129 207 N CA 0.304 53.396 53.050 0.070 0.000 0.995 207 N CB -0.125 38.389 38.487 0.045 0.000 1.324 207 N HN 0.108 nan 8.380 nan 0.000 0.512 208 H N 0.920 120.001 119.070 0.018 0.000 3.012 208 H HA 0.118 4.675 4.556 0.002 0.000 0.367 208 H C 0.231 175.571 175.328 0.020 0.000 1.211 208 H CA -0.407 55.654 56.048 0.022 0.000 1.139 208 H CB 1.698 31.477 29.762 0.029 0.000 1.838 208 H HN 0.517 nan 8.280 nan 0.000 0.550 209 E N 1.943 122.190 120.200 0.078 0.000 2.085 209 E HA -0.163 4.189 4.350 0.002 0.000 0.194 209 E C 0.256 176.987 176.600 0.219 0.000 0.994 209 E CA 0.955 57.415 56.400 0.101 0.000 0.801 209 E CB 0.231 29.926 29.700 -0.008 0.000 0.743 209 E HN 0.399 nan 8.360 nan 0.000 0.453 210 N N 0.220 119.180 118.700 0.433 0.000 2.421 210 N HA 0.102 4.843 4.740 0.002 0.000 0.201 210 N C -0.595 174.981 175.510 0.110 0.000 1.198 210 N CA 0.515 53.682 53.050 0.195 0.000 0.838 210 N CB 0.327 38.883 38.487 0.114 0.000 1.011 210 N HN 0.193 nan 8.380 nan 0.000 0.463 211 I N 0.596 121.240 120.570 0.123 0.000 2.447 211 I HA 0.200 4.371 4.170 0.002 0.000 0.287 211 I C -0.301 175.870 176.117 0.091 0.000 1.023 211 I CA -0.946 60.406 61.300 0.087 0.000 1.083 211 I CB 1.925 39.967 38.000 0.069 0.000 1.245 211 I HN -0.311 nan 8.210 nan 0.000 0.434 212 K N 5.888 126.353 120.400 0.108 0.000 2.292 212 K HA 0.635 4.956 4.320 0.002 0.000 0.257 212 K C -1.563 175.136 176.600 0.165 0.000 0.940 212 K CA -0.497 55.857 56.287 0.112 0.000 0.811 212 K CB 1.771 34.313 32.500 0.069 0.000 1.120 212 K HN 0.310 nan 8.250 nan 0.000 0.428 213 V N 4.537 124.515 119.914 0.107 0.000 2.448 213 V HA 0.415 4.536 4.120 0.002 0.000 0.295 213 V C -0.904 175.234 176.094 0.074 0.000 1.025 213 V CA -0.787 61.553 62.300 0.068 0.000 0.859 213 V CB 1.708 33.541 31.823 0.018 0.000 0.988 213 V HN 0.791 nan 8.190 nan 0.000 0.431 214 D N 5.087 125.525 120.400 0.063 0.000 2.391 214 D HA 0.580 5.222 4.640 0.002 0.000 0.245 214 D C -0.480 175.803 176.300 -0.029 0.000 1.069 214 D CA -0.207 53.821 54.000 0.047 0.000 0.831 214 D CB 2.711 43.592 40.800 0.134 0.000 1.204 214 D HN 0.280 nan 8.370 nan 0.000 0.503 215 L N 1.063 122.264 121.223 -0.037 0.000 2.376 215 L HA 0.303 4.644 4.340 0.002 0.000 0.267 215 L C 0.883 177.713 176.870 -0.068 0.000 1.035 215 L CA -0.719 54.073 54.840 -0.079 0.000 0.800 215 L CB 0.651 42.658 42.059 -0.086 0.000 1.290 215 L HN 0.390 nan 8.230 nan 0.000 0.462 216 Q N -0.229 119.514 119.800 -0.094 0.000 2.475 216 Q HA -0.247 4.094 4.340 0.002 0.000 0.280 216 Q C -0.351 175.617 176.000 -0.054 0.000 1.234 216 Q CA 0.588 56.347 55.803 -0.073 0.000 0.873 216 Q CB -1.219 27.489 28.738 -0.050 0.000 1.256 216 Q HN 0.421 nan 8.270 nan 0.000 0.475 217 R N 0.742 121.204 120.500 -0.064 0.000 2.435 217 R HA 0.398 4.739 4.340 0.002 0.000 0.308 217 R C -1.118 175.155 176.300 -0.045 0.000 0.975 217 R CA -0.402 55.671 56.100 -0.045 0.000 0.867 217 R CB 1.154 31.428 30.300 -0.043 0.000 1.171 217 R HN 0.047 nan 8.270 nan 0.000 0.470 218 E N 3.139 123.325 120.200 -0.024 0.000 2.331 218 E HA 0.152 4.503 4.350 0.002 0.000 0.272 218 E C -0.829 175.798 176.600 0.045 0.000 1.036 218 E CA -0.452 55.952 56.400 0.007 0.000 0.864 218 E CB 0.603 30.306 29.700 0.005 0.000 1.035 218 E HN 0.427 nan 8.360 nan 0.000 0.408 219 F N 3.316 123.240 119.950 -0.044 0.000 2.553 219 F HA 0.249 4.778 4.527 0.002 0.000 0.356 219 F C -0.414 175.392 175.800 0.009 0.000 1.142 219 F CA 0.133 58.133 58.000 0.000 0.000 1.322 219 F CB 0.305 39.359 39.000 0.090 0.000 1.126 219 F HN 0.285 nan 8.300 nan 0.000 0.599 220 I N 7.031 126.994 120.570 -1.011 0.000 2.512 220 I HA 0.097 4.269 4.170 0.002 0.000 0.287 220 I C 0.747 176.202 176.117 -1.103 0.000 1.069 220 I CA -0.882 59.982 61.300 -0.726 0.000 1.056 220 I CB 2.052 39.849 38.000 -0.338 0.000 1.229 220 I HN 0.626 nan 8.210 nan 0.000 0.429 221 V N 1.140 120.573 119.914 -0.802 0.000 2.370 221 V HA -0.283 3.839 4.120 0.002 0.000 0.252 221 V C 1.450 177.381 176.094 -0.272 0.000 1.068 221 V CA 2.157 64.174 62.300 -0.470 0.000 1.061 221 V CB -0.932 30.733 31.823 -0.262 0.000 0.656 221 V HN 0.790 nan 8.190 nan 0.000 0.455 222 D N 0.403 120.667 120.400 -0.228 0.000 2.182 222 D HA -0.163 4.478 4.640 0.002 0.000 0.201 222 D C 2.108 178.381 176.300 -0.045 0.000 0.986 222 D CA 1.583 55.517 54.000 -0.110 0.000 0.847 222 D CB -0.354 40.404 40.800 -0.070 0.000 0.942 222 D HN 0.648 nan 8.370 nan 0.000 0.467 223 E N 0.241 120.412 120.200 -0.049 0.000 2.171 223 E HA -0.188 4.163 4.350 0.002 0.000 0.197 223 E C 1.982 178.742 176.600 0.267 0.000 0.997 223 E CA 0.642 57.157 56.400 0.191 0.000 0.810 223 E CB 0.029 29.818 29.700 0.148 0.000 0.738 223 E HN 0.281 nan 8.360 nan 0.000 0.467 224 R N -0.136 120.455 120.500 0.152 0.000 2.154 224 R HA -0.165 4.176 4.340 0.002 0.000 0.248 224 R C 2.572 178.941 176.300 0.114 0.000 1.155 224 R CA 1.789 58.007 56.100 0.196 0.000 0.979 224 R CB -0.635 29.747 30.300 0.136 0.000 0.869 224 R HN 0.335 nan 8.270 nan 0.000 0.452 225 T N -2.904 111.604 114.554 -0.076 0.000 2.985 225 T HA -0.086 4.265 4.350 0.002 0.000 0.266 225 T C 1.251 175.780 174.700 -0.285 0.000 1.076 225 T CA 1.042 63.011 62.100 -0.218 0.000 1.135 225 T CB -0.260 68.415 68.868 -0.321 0.000 0.890 225 T HN 0.423 nan 8.240 nan 0.000 0.480 226 H N -0.132 118.905 119.070 -0.055 0.000 2.556 226 H HA 0.317 4.874 4.556 0.002 0.000 0.268 226 H C -0.492 174.523 175.328 -0.522 0.000 0.996 226 H CA 0.165 56.048 56.048 -0.276 0.000 1.157 226 H CB -0.217 29.322 29.762 -0.372 0.000 1.355 226 H HN 0.440 nan 8.280 nan 0.000 0.597 227 Y N -0.759 119.598 120.300 0.095 0.000 2.570 227 Y HA 0.162 4.713 4.550 0.002 0.000 0.345 227 Y C 0.784 176.707 175.900 0.039 0.000 1.014 227 Y CA -1.220 56.928 58.100 0.080 0.000 1.063 227 Y CB 1.559 40.065 38.460 0.076 0.000 1.272 227 Y HN -0.023 nan 8.280 nan 0.000 0.477 228 D N -0.437 120.093 120.400 0.217 0.000 2.162 228 D HA -0.078 4.563 4.640 0.002 0.000 0.203 228 D C -0.114 176.276 176.300 0.149 0.000 0.967 228 D CA 1.598 55.693 54.000 0.158 0.000 0.840 228 D CB 0.379 41.284 40.800 0.175 0.000 0.972 228 D HN 0.518 nan 8.370 nan 0.000 0.482 229 H N -1.155 117.901 119.070 -0.024 0.000 2.961 229 H HA 0.402 4.959 4.556 0.002 0.000 0.371 229 H C -1.554 173.564 175.328 -0.351 0.000 1.190 229 H CA -0.639 55.245 56.048 -0.273 0.000 1.138 229 H CB 2.035 31.477 29.762 -0.533 0.000 1.816 229 H HN -0.352 nan 8.280 nan 0.000 0.551 230 V N 4.135 123.560 119.914 -0.816 0.000 2.487 230 V HA 0.343 4.464 4.120 0.002 0.000 0.298 230 V C -0.956 174.703 176.094 -0.725 0.000 1.028 230 V CA -0.591 61.370 62.300 -0.565 0.000 0.860 230 V CB 1.187 32.757 31.823 -0.423 0.000 0.991 230 V HN 0.552 nan 8.190 nan 0.000 0.427 231 F N 4.044 123.832 119.950 -0.270 0.000 2.427 231 F HA 0.519 5.047 4.527 0.002 0.000 0.346 231 F C -0.445 175.182 175.800 -0.288 0.000 1.120 231 F CA -0.524 57.323 58.000 -0.256 0.000 1.033 231 F CB 1.326 40.206 39.000 -0.199 0.000 1.126 231 F HN 0.458 nan 8.300 nan 0.000 0.462 232 Y N 2.268 122.373 120.300 -0.325 0.000 2.345 232 Y HA 0.291 4.842 4.550 0.002 0.000 0.331 232 Y C 0.658 176.463 175.900 -0.159 0.000 0.959 232 Y CA -0.559 57.320 58.100 -0.369 0.000 1.204 232 Y CB 1.488 39.547 38.460 -0.669 0.000 1.135 232 Y HN 0.619 nan 8.280 nan 0.000 0.477 233 S N 1.941 117.423 115.700 -0.363 0.000 2.539 233 S HA 0.356 4.827 4.470 0.002 0.000 0.221 233 S C 0.780 175.245 174.600 -0.225 0.000 0.987 233 S CA 0.004 58.098 58.200 -0.176 0.000 0.929 233 S CB 0.095 63.206 63.200 -0.148 0.000 0.832 233 S HN 0.742 nan 8.310 nan 0.000 0.492 234 G N 1.986 110.481 108.800 -0.508 0.000 2.588 234 G HA2 0.554 4.515 3.960 0.002 0.000 0.281 234 G HA3 0.554 4.515 3.960 0.002 0.000 0.281 234 G C -3.136 171.833 174.900 0.115 0.000 1.236 234 G CA -1.932 43.003 45.100 -0.276 0.000 0.969 234 G HN 0.203 nan 8.290 nan 0.000 0.504 235 P HA 0.094 nan 4.420 nan 0.000 0.271 235 P C 0.841 178.181 177.300 0.066 0.000 1.220 235 P CA -0.573 62.584 63.100 0.096 0.000 0.768 235 P CB 1.267 32.992 31.700 0.041 0.000 0.848 236 L N 4.320 125.531 121.223 -0.019 0.000 2.046 236 L HA -0.179 4.162 4.340 0.002 0.000 0.208 236 L C 1.667 178.315 176.870 -0.369 0.000 1.077 236 L CA 2.177 56.881 54.840 -0.226 0.000 0.747 236 L CB -1.138 40.805 42.059 -0.193 0.000 0.896 236 L HN 0.357 nan 8.230 nan 0.000 0.432 237 D N -0.322 119.753 120.400 -0.542 0.000 2.144 237 D HA -0.193 4.448 4.640 0.002 0.000 0.199 237 D C 1.927 177.753 176.300 -0.789 0.000 0.984 237 D CA 1.462 54.868 54.000 -0.989 0.000 0.834 237 D CB -0.662 39.735 40.800 -0.672 0.000 0.955 237 D HN 0.414 nan 8.370 nan 0.000 0.465 238 A N 0.085 122.421 122.820 -0.806 0.000 1.929 238 A HA -0.013 4.308 4.320 0.002 0.000 0.216 238 A C 2.101 179.418 177.584 -0.445 0.000 1.176 238 A CA 0.981 52.418 52.037 -1.000 0.000 0.628 238 A CB -1.244 17.470 19.000 -0.478 0.000 0.816 238 A HN 0.239 nan 8.150 nan 0.000 0.444 239 F N -0.368 119.324 119.950 -0.429 0.000 2.120 239 F HA -0.227 4.301 4.527 0.002 0.000 0.300 239 F C 1.263 176.741 175.800 -0.536 0.000 1.095 239 F CA 1.588 59.286 58.000 -0.504 0.000 1.249 239 F CB -0.224 38.286 39.000 -0.817 0.000 0.995 239 F HN 0.313 nan 8.300 nan 0.000 0.480 240 Y N 0.286 120.539 120.300 -0.079 0.000 2.801 240 Y HA 0.317 4.868 4.550 0.002 0.000 0.340 240 Y C 1.401 177.236 175.900 -0.108 0.000 1.088 240 Y CA -0.026 58.046 58.100 -0.046 0.000 1.444 240 Y CB 0.070 38.638 38.460 0.181 0.000 1.251 240 Y HN 0.219 nan 8.280 nan 0.000 0.522 241 G N -0.590 108.133 108.800 -0.128 0.000 2.168 241 G HA2 -0.414 3.547 3.960 0.002 0.000 0.257 241 G HA3 -0.414 3.547 3.960 0.002 0.000 0.257 241 G C 0.100 175.047 174.900 0.079 0.000 0.997 241 G CA 0.376 45.441 45.100 -0.059 0.000 0.708 241 G HN 0.642 nan 8.290 nan 0.000 0.520 242 Y N -1.890 118.478 120.300 0.113 0.000 3.978 242 Y HA -0.374 4.178 4.550 0.002 0.000 0.219 242 Y C 2.129 178.133 175.900 0.174 0.000 1.153 242 Y CA 2.015 60.217 58.100 0.171 0.000 1.718 242 Y CB -2.322 36.197 38.460 0.098 0.000 1.541 242 Y HN 0.809 nan 8.280 nan 0.000 0.640 243 Q N -0.912 118.986 119.800 0.163 0.000 2.297 243 Q HA -0.190 4.151 4.340 0.002 0.000 0.208 243 Q C 0.842 176.709 176.000 -0.221 0.000 0.981 243 Q CA 2.170 57.892 55.803 -0.136 0.000 0.876 243 Q CB -0.456 28.059 28.738 -0.373 0.000 0.921 243 Q HN 0.795 nan 8.270 nan 0.000 0.446 244 Y N 0.133 120.499 120.300 0.109 0.000 2.531 244 Y HA 0.476 5.027 4.550 0.002 0.000 0.249 244 Y C 0.887 176.847 175.900 0.099 0.000 1.168 244 Y CA -0.191 57.897 58.100 -0.021 0.000 1.226 244 Y CB 1.411 39.671 38.460 -0.333 0.000 1.177 244 Y HN 0.302 nan 8.280 nan 0.000 0.527 245 G N 0.975 109.992 108.800 0.362 0.000 2.440 245 G HA2 -0.058 3.903 3.960 0.002 0.000 0.684 245 G HA3 -0.058 3.903 3.960 0.002 0.000 0.684 245 G C -1.299 173.840 174.900 0.398 0.000 1.309 245 G CA -1.329 43.949 45.100 0.297 0.000 0.931 245 G HN 0.113 nan 8.290 nan 0.000 0.612 246 R N -0.336 120.310 120.500 0.245 0.000 2.346 246 R HA 0.524 4.865 4.340 0.002 0.000 0.311 246 R C 0.500 176.909 176.300 0.182 0.000 0.983 246 R CA -0.740 55.495 56.100 0.224 0.000 0.880 246 R CB 1.174 31.480 30.300 0.010 0.000 1.100 246 R HN 0.468 nan 8.270 nan 0.000 0.453 247 L N 2.119 123.430 121.223 0.147 0.000 2.455 247 L HA 0.111 4.453 4.340 0.002 0.000 0.272 247 L C 1.193 178.146 176.870 0.140 0.000 1.174 247 L CA 0.027 54.834 54.840 -0.055 0.000 0.869 247 L CB 0.473 42.283 42.059 -0.415 0.000 1.130 247 L HN 0.732 nan 8.230 nan 0.000 0.474 248 G N 2.794 111.671 108.800 0.128 0.000 2.378 248 G HA2 0.305 4.266 3.960 0.002 0.000 0.255 248 G HA3 0.305 4.266 3.960 0.002 0.000 0.255 248 G C -1.159 173.894 174.900 0.255 0.000 1.270 248 G CA -0.018 45.218 45.100 0.228 0.000 0.876 248 G HN 0.401 nan 8.290 nan 0.000 0.521 249 Y N 0.487 120.925 120.300 0.229 0.000 2.576 249 Y HA 0.498 5.049 4.550 0.001 0.000 0.346 249 Y C 0.703 176.703 175.900 0.167 0.000 1.018 249 Y CA -1.014 57.218 58.100 0.219 0.000 1.050 249 Y CB 1.947 40.530 38.460 0.204 0.000 1.280 249 Y HN 0.356 nan 8.280 nan 0.000 0.474 250 R N 0.748 121.459 120.500 0.352 0.000 2.457 250 R HA 0.460 4.801 4.340 0.002 0.000 0.284 250 R C -0.441 176.047 176.300 0.314 0.000 1.024 250 R CA -0.397 55.858 56.100 0.258 0.000 1.025 250 R CB 1.764 32.170 30.300 0.176 0.000 1.063 250 R HN 0.677 nan 8.270 nan 0.000 0.493 251 T N 1.356 116.038 114.554 0.213 0.000 2.930 251 T HA 0.657 5.008 4.350 0.002 0.000 0.290 251 T C -0.888 173.791 174.700 -0.035 0.000 1.052 251 T CA -0.655 61.588 62.100 0.238 0.000 1.017 251 T CB 0.979 69.977 68.868 0.217 0.000 1.137 251 T HN 0.298 nan 8.240 nan 0.000 0.511 252 L N 2.623 123.631 121.223 -0.357 0.000 2.386 252 L HA 0.548 4.890 4.340 0.002 0.000 0.271 252 L C -0.863 175.614 176.870 -0.656 0.000 0.993 252 L CA -1.083 53.367 54.840 -0.649 0.000 0.819 252 L CB 2.135 43.484 42.059 -1.183 0.000 1.294 252 L HN 0.590 nan 8.230 nan 0.000 0.414 253 D N 2.520 122.661 120.400 -0.432 0.000 2.193 253 D HA 0.416 5.057 4.640 0.002 0.000 0.244 253 D C -0.912 175.206 176.300 -0.304 0.000 1.064 253 D CA 0.069 53.893 54.000 -0.293 0.000 0.845 253 D CB 1.741 42.518 40.800 -0.038 0.000 1.148 253 D HN 0.124 nan 8.370 nan 0.000 0.464 254 F N 1.314 121.347 119.950 0.138 0.000 2.388 254 F HA 0.263 4.791 4.527 0.002 0.000 0.358 254 F C 0.973 176.947 175.800 0.290 0.000 1.122 254 F CA -0.912 57.186 58.000 0.163 0.000 1.056 254 F CB 1.575 40.514 39.000 -0.103 0.000 1.155 254 F HN -0.109 nan 8.300 nan 0.000 0.461 255 K N 5.255 125.984 120.400 0.549 0.000 2.334 255 K HA 0.234 4.555 4.320 0.002 0.000 0.265 255 K C -0.498 176.339 176.600 0.395 0.000 1.039 255 K CA -0.665 55.876 56.287 0.422 0.000 0.920 255 K CB 0.780 33.511 32.500 0.385 0.000 1.160 255 K HN 0.572 nan 8.250 nan 0.000 0.451 256 K N 5.067 125.634 120.400 0.277 0.000 2.249 256 K HA 0.196 4.518 4.320 0.002 0.000 0.280 256 K C -0.961 175.646 176.600 0.012 0.000 1.033 256 K CA -0.335 55.899 56.287 -0.089 0.000 0.946 256 K CB 0.386 32.877 32.500 -0.014 0.000 1.005 256 K HN 0.482 nan 8.250 nan 0.000 0.469 257 F N 1.771 121.513 119.950 -0.346 0.000 2.643 257 F HA 0.584 5.114 4.527 0.005 0.000 0.314 257 F C -1.086 174.558 175.800 -0.259 0.000 1.096 257 F CA -1.351 56.502 58.000 -0.245 0.000 0.953 257 F CB 0.946 39.817 39.000 -0.215 0.000 1.345 257 F HN 0.160 nan 8.300 nan 0.000 0.468 258 I N 2.304 122.849 120.570 -0.042 0.000 2.406 258 I HA 0.340 4.512 4.170 0.002 0.000 0.290 258 I C -1.538 174.642 176.117 0.104 0.000 0.999 258 I CA -0.910 60.340 61.300 -0.082 0.000 1.124 258 I CB 1.906 39.863 38.000 -0.071 0.000 1.289 258 I HN 0.681 nan 8.210 nan 0.000 0.441 259 Y N 5.345 125.613 120.300 -0.054 0.000 2.429 259 Y HA 0.365 4.917 4.550 0.002 0.000 0.342 259 Y C -0.408 175.525 175.900 0.055 0.000 1.004 259 Y CA -0.717 57.432 58.100 0.080 0.000 1.075 259 Y CB 1.534 40.124 38.460 0.217 0.000 1.214 259 Y HN 0.401 nan 8.280 nan 0.000 0.455 260 Q N 4.752 124.239 119.800 -0.521 0.000 2.441 260 Q HA 0.504 4.845 4.340 0.002 0.000 0.234 260 Q C 0.168 175.958 176.000 -0.350 0.000 1.078 260 Q CA 0.396 55.996 55.803 -0.338 0.000 0.907 260 Q CB 0.626 29.203 28.738 -0.268 0.000 1.269 260 Q HN 1.017 nan 8.270 nan 0.000 0.502 261 G N 2.515 111.298 108.800 -0.029 0.000 2.280 261 G HA2 -0.115 3.846 3.960 0.002 0.000 0.277 261 G HA3 -0.115 3.846 3.960 0.002 0.000 0.277 261 G C -1.643 173.476 174.900 0.364 0.000 1.288 261 G CA -0.974 44.222 45.100 0.160 0.000 1.075 261 G HN 0.410 nan 8.290 nan 0.000 0.480 262 D N 0.045 120.681 120.400 0.394 0.000 2.427 262 D HA 0.465 5.106 4.640 0.002 0.000 0.226 262 D C 0.493 176.952 176.300 0.264 0.000 1.076 262 D CA -0.407 53.796 54.000 0.338 0.000 0.849 262 D CB 1.341 42.303 40.800 0.269 0.000 1.052 262 D HN 0.438 nan 8.370 nan 0.000 0.515 263 Y N 2.865 123.210 120.300 0.075 0.000 2.220 263 Y HA -0.190 4.360 4.550 0.000 0.000 0.291 263 Y C 1.818 177.617 175.900 -0.168 0.000 1.129 263 Y CA 1.917 59.827 58.100 -0.316 0.000 1.161 263 Y CB 0.540 38.873 38.460 -0.213 0.000 0.997 263 Y HN 0.456 nan 8.280 nan 0.000 0.522 264 Q N -2.843 116.922 119.800 -0.058 0.000 2.123 264 Q HA 0.300 4.641 4.340 0.002 0.000 0.244 264 Q C 1.213 177.124 176.000 -0.148 0.000 0.769 264 Q CA 0.524 56.235 55.803 -0.154 0.000 0.938 264 Q CB 0.751 29.495 28.738 0.010 0.000 1.170 264 Q HN 0.271 nan 8.270 nan 0.000 0.469 265 G N 1.331 110.039 108.800 -0.153 0.000 2.136 265 G HA2 -0.284 3.677 3.960 0.002 0.000 0.242 265 G HA3 -0.284 3.677 3.960 0.002 0.000 0.242 265 G C 0.036 174.462 174.900 -0.789 0.000 0.989 265 G CA 0.094 45.003 45.100 -0.318 0.000 0.682 265 G HN 1.009 nan 8.290 nan 0.000 0.522 266 C N -3.667 115.036 119.300 -0.995 0.000 3.307 266 C HA 0.866 5.327 4.460 0.002 0.000 0.333 266 C C 1.696 176.324 174.990 -0.603 0.000 1.291 266 C CA -0.119 58.376 59.018 -0.872 0.000 1.273 266 C CB 1.231 28.735 27.740 -0.394 0.000 1.580 266 C HN 1.695 nan 8.230 nan 0.000 0.481 267 A N 0.934 123.505 122.820 -0.416 0.000 1.940 267 A HA 0.300 4.621 4.320 0.002 0.000 0.219 267 A C 0.775 178.240 177.584 -0.199 0.000 1.176 267 A CA 2.127 53.897 52.037 -0.445 0.000 0.631 267 A CB -0.377 18.158 19.000 -0.775 0.000 0.814 267 A HN 1.572 nan 8.150 nan 0.000 0.446 268 V N -0.512 119.350 119.914 -0.086 0.000 2.567 268 V HA 0.438 4.559 4.120 0.002 0.000 0.298 268 V C -0.971 175.128 176.094 0.008 0.000 1.047 268 V CA -0.289 62.032 62.300 0.036 0.000 0.880 268 V CB 1.471 33.330 31.823 0.060 0.000 1.009 268 V HN 0.478 nan 8.190 nan 0.000 0.429 269 M N 5.158 124.802 119.600 0.073 0.000 2.078 269 M HA 0.612 5.093 4.480 0.002 0.000 0.320 269 M C -0.645 175.693 176.300 0.063 0.000 0.969 269 M CA -0.228 55.080 55.300 0.013 0.000 0.929 269 M CB 1.017 33.635 32.600 0.028 0.000 1.504 269 M HN 0.552 nan 8.290 nan 0.000 0.419 270 N N 3.302 121.979 118.700 -0.039 0.000 2.530 270 N HA 0.322 5.063 4.740 0.002 0.000 0.277 270 N C -1.768 173.662 175.510 -0.132 0.000 1.168 270 N CA 0.206 53.281 53.050 0.041 0.000 0.979 270 N CB 0.531 38.939 38.487 -0.130 0.000 1.141 270 N HN 0.537 nan 8.380 nan 0.000 0.459 271 Y N 0.487 120.913 120.300 0.210 0.000 2.464 271 Y HA 0.233 4.784 4.550 0.001 0.000 0.326 271 Y C 0.750 176.767 175.900 0.194 0.000 0.969 271 Y CA -0.827 57.371 58.100 0.164 0.000 1.270 271 Y CB 0.730 39.266 38.460 0.126 0.000 1.103 271 Y HN 0.612 nan 8.280 nan 0.000 0.491 272 C N -0.241 119.170 119.300 0.184 0.000 2.446 272 C HA -0.071 4.390 4.460 0.002 0.000 0.279 272 C C 1.552 176.633 174.990 0.151 0.000 1.366 272 C CA 0.198 59.325 59.018 0.183 0.000 1.763 272 C CB -0.551 27.202 27.740 0.021 0.000 1.929 272 C HN 0.776 nan 8.230 nan 0.000 0.509 273 S N 0.517 116.280 115.700 0.105 0.000 2.533 273 S HA 0.121 4.592 4.470 0.002 0.000 0.282 273 S C 1.014 175.634 174.600 0.033 0.000 1.304 273 S CA -0.105 58.122 58.200 0.045 0.000 1.063 273 S CB 0.930 64.151 63.200 0.034 0.000 0.881 273 S HN 0.296 nan 8.310 nan 0.000 0.493 274 V N 4.153 124.074 119.914 0.010 0.000 2.720 274 V HA -0.080 4.041 4.120 0.002 0.000 0.256 274 V C 1.260 177.342 176.094 -0.020 0.000 1.082 274 V CA 2.020 64.318 62.300 -0.002 0.000 1.101 274 V CB -0.396 31.426 31.823 -0.001 0.000 0.693 274 V HN 0.872 nan 8.190 nan 0.000 0.479 275 D N -0.319 120.067 120.400 -0.024 0.000 2.349 275 D HA 0.066 4.707 4.640 0.002 0.000 0.224 275 D C 0.441 176.695 176.300 -0.076 0.000 1.029 275 D CA 0.374 54.353 54.000 -0.035 0.000 0.879 275 D CB 0.420 41.208 40.800 -0.021 0.000 0.906 275 D HN 0.361 nan 8.370 nan 0.000 0.528 276 V N 2.773 122.615 119.914 -0.120 0.000 2.398 276 V HA 0.144 4.265 4.120 0.002 0.000 0.286 276 V C -1.430 174.441 176.094 -0.371 0.000 1.026 276 V CA -1.209 60.905 62.300 -0.310 0.000 0.868 276 V CB 2.540 34.144 31.823 -0.365 0.000 0.982 276 V HN -0.097 nan 8.190 nan 0.000 0.443 277 P HA 0.037 nan 4.420 nan 0.000 0.234 277 P C 0.014 177.229 177.300 -0.142 0.000 1.175 277 P CA 0.404 63.439 63.100 -0.108 0.000 0.801 277 P CB 0.149 31.941 31.700 0.153 0.000 0.891 278 Y N -2.009 118.129 120.300 -0.271 0.000 2.336 278 Y HA 0.431 4.983 4.550 0.004 0.000 0.331 278 Y C 1.900 177.706 175.900 -0.157 0.000 1.211 278 Y CA -0.580 57.206 58.100 -0.523 0.000 1.346 278 Y CB -0.829 37.184 38.460 -0.745 0.000 1.271 278 Y HN -0.379 nan 8.280 nan 0.000 0.538 279 T N 1.613 116.202 114.554 0.058 0.000 2.770 279 T HA 0.125 4.476 4.350 0.002 0.000 0.263 279 T C 0.296 175.266 174.700 0.450 0.000 1.039 279 T CA 0.974 63.169 62.100 0.158 0.000 1.142 279 T CB -0.072 68.812 68.868 0.026 0.000 0.868 279 T HN 0.706 nan 8.240 nan 0.000 0.435 280 R N -0.672 120.085 120.500 0.429 0.000 2.734 280 R HA 0.596 4.937 4.340 0.002 0.000 0.271 280 R C -1.541 174.999 176.300 0.400 0.000 1.021 280 R CA -0.769 55.628 56.100 0.495 0.000 0.893 280 R CB 1.660 32.179 30.300 0.366 0.000 1.244 280 R HN 0.107 nan 8.270 nan 0.000 0.464 281 I N 1.468 122.293 120.570 0.425 0.000 2.433 281 I HA 0.314 4.485 4.170 0.002 0.000 0.292 281 I C -0.071 176.216 176.117 0.283 0.000 1.001 281 I CA -0.634 60.839 61.300 0.288 0.000 1.119 281 I CB 2.296 40.488 38.000 0.319 0.000 1.289 281 I HN 0.679 nan 8.210 nan 0.000 0.438 282 T N 1.605 116.329 114.554 0.283 0.000 2.855 282 T HA 0.478 4.829 4.350 0.002 0.000 0.281 282 T C -0.589 174.278 174.700 0.279 0.000 1.007 282 T CA -0.783 61.506 62.100 0.315 0.000 1.009 282 T CB 2.134 71.285 68.868 0.471 0.000 0.983 282 T HN 0.635 nan 8.240 nan 0.000 0.455 283 E N 1.094 121.407 120.200 0.188 0.000 2.267 283 E HA 0.218 4.569 4.350 0.002 0.000 0.248 283 E C 0.414 177.091 176.600 0.129 0.000 0.899 283 E CA -0.701 55.793 56.400 0.157 0.000 0.764 283 E CB 0.518 30.329 29.700 0.186 0.000 1.227 283 E HN 0.842 nan 8.360 nan 0.000 0.421 284 H N 3.851 122.923 119.070 0.005 0.000 2.491 284 H HA -0.105 4.452 4.556 0.002 0.000 0.290 284 H C 1.813 177.129 175.328 -0.021 0.000 1.050 284 H CA 1.302 57.407 56.048 0.096 0.000 1.309 284 H CB 0.496 30.398 29.762 0.233 0.000 1.392 284 H HN 0.472 nan 8.280 nan 0.000 0.554 285 K N 0.784 121.186 120.400 0.002 0.000 2.209 285 K HA -0.170 4.152 4.320 0.002 0.000 0.204 285 K C 1.133 177.583 176.600 -0.250 0.000 1.048 285 K CA 1.282 57.483 56.287 -0.142 0.000 0.940 285 K CB -0.426 31.965 32.500 -0.181 0.000 0.729 285 K HN 0.318 nan 8.250 nan 0.000 0.451 286 Y N 0.433 120.604 120.300 -0.215 0.000 2.574 286 Y HA -0.040 4.511 4.550 0.002 0.000 0.294 286 Y C 1.260 177.005 175.900 -0.258 0.000 1.142 286 Y CA 0.800 58.756 58.100 -0.240 0.000 1.314 286 Y CB -0.174 38.122 38.460 -0.273 0.000 0.991 286 Y HN -0.001 nan 8.280 nan 0.000 0.555 287 F N -2.085 117.866 119.950 0.001 0.000 2.780 287 F HA 0.018 4.546 4.527 0.002 0.000 0.299 287 F C 1.073 176.731 175.800 -0.237 0.000 1.146 287 F CA 0.337 58.210 58.000 -0.211 0.000 1.428 287 F CB 0.175 38.935 39.000 -0.399 0.000 1.115 287 F HN -0.288 nan 8.300 nan 0.000 0.583 288 S N 1.095 116.638 115.700 -0.262 0.000 2.139 288 S HA 0.170 4.641 4.470 0.002 0.000 0.183 288 S C -1.628 172.431 174.600 -0.902 0.000 1.473 288 S CA -0.933 56.654 58.200 -1.021 0.000 1.263 288 S CB 0.383 63.100 63.200 -0.805 0.000 1.170 288 S HN -0.014 nan 8.310 nan 0.000 0.430 289 P HA -0.082 nan 4.420 nan 0.000 0.220 289 P C 1.257 178.538 177.300 -0.032 0.000 1.148 289 P CA 0.781 63.839 63.100 -0.069 0.000 0.803 289 P CB -0.245 31.576 31.700 0.202 0.000 0.782 290 W N 0.822 122.175 121.300 0.088 0.000 2.848 290 W HA 0.157 4.818 4.660 0.003 0.000 0.241 290 W C 0.160 176.687 176.519 0.013 0.000 1.289 290 W CA -0.308 57.068 57.345 0.051 0.000 1.396 290 W CB -0.962 28.533 29.460 0.059 0.000 1.138 290 W HN -0.078 nan 8.180 nan 0.000 0.677 291 E N 1.303 121.221 120.200 -0.470 0.000 2.207 291 E HA 0.198 4.549 4.350 0.002 0.000 0.270 291 E C -0.249 176.157 176.600 -0.323 0.000 0.927 291 E CA -0.889 55.290 56.400 -0.369 0.000 0.799 291 E CB 1.448 30.898 29.700 -0.416 0.000 1.172 291 E HN -0.086 nan 8.360 nan 0.000 0.404 292 Q N 2.236 121.803 119.800 -0.387 0.000 2.316 292 Q HA 0.430 4.771 4.340 0.002 0.000 0.264 292 Q C -0.713 174.956 176.000 -0.551 0.000 0.987 292 Q CA -0.377 55.224 55.803 -0.337 0.000 0.852 292 Q CB 1.848 30.473 28.738 -0.189 0.000 1.287 292 Q HN 0.502 nan 8.270 nan 0.000 0.448 293 H N 1.385 120.383 119.070 -0.119 0.000 2.759 293 H HA 0.216 4.773 4.556 0.002 0.000 0.354 293 H C -0.164 175.118 175.328 -0.076 0.000 1.074 293 H CA -0.426 55.565 56.048 -0.096 0.000 1.226 293 H CB 1.912 31.608 29.762 -0.111 0.000 1.648 293 H HN 0.507 nan 8.280 nan 0.000 0.529 294 D N 2.256 122.686 120.400 0.050 0.000 2.120 294 D HA -0.012 4.629 4.640 0.002 0.000 0.202 294 D C 1.334 177.645 176.300 0.019 0.000 0.972 294 D CA 0.697 54.708 54.000 0.018 0.000 0.837 294 D CB 0.264 41.062 40.800 -0.003 0.000 0.989 294 D HN 0.628 nan 8.370 nan 0.000 0.469 295 G N 0.072 108.882 108.800 0.017 0.000 2.390 295 G HA2 0.339 4.300 3.960 0.002 0.000 0.270 295 G HA3 0.339 4.300 3.960 0.002 0.000 0.270 295 G C -0.553 174.336 174.900 -0.018 0.000 1.211 295 G CA -0.091 45.003 45.100 -0.011 0.000 0.842 295 G HN 0.038 nan 8.290 nan 0.000 0.519 296 S N 0.538 116.232 115.700 -0.011 0.000 2.502 296 S HA 0.513 4.985 4.470 0.002 0.000 0.304 296 S C -0.296 174.214 174.600 -0.150 0.000 1.097 296 S CA -0.612 57.565 58.200 -0.039 0.000 1.045 296 S CB 1.368 64.616 63.200 0.080 0.000 1.019 296 S HN 0.478 nan 8.310 nan 0.000 0.481 297 V N 4.857 124.632 119.914 -0.233 0.000 2.383 297 V HA 0.467 4.589 4.120 0.002 0.000 0.275 297 V C 0.026 175.771 176.094 -0.582 0.000 1.036 297 V CA -0.549 61.498 62.300 -0.421 0.000 0.889 297 V CB 0.320 31.930 31.823 -0.355 0.000 0.985 297 V HN 1.018 nan 8.190 nan 0.000 0.459 298 C N 4.107 122.797 119.300 -1.016 0.000 2.719 298 C HA 0.807 5.268 4.460 0.002 0.000 0.327 298 C C -0.831 173.288 174.990 -1.453 0.000 1.238 298 C CA -1.164 57.174 59.018 -1.133 0.000 1.727 298 C CB 1.539 28.398 27.740 -1.468 0.000 2.256 298 C HN 0.785 nan 8.230 nan 0.000 0.489 299 Y N 0.133 120.215 120.300 -0.363 0.000 2.396 299 Y HA 0.406 4.956 4.550 0.001 0.000 0.332 299 Y C 0.087 176.050 175.900 0.105 0.000 1.034 299 Y CA -0.673 57.401 58.100 -0.043 0.000 1.057 299 Y CB 1.175 39.658 38.460 0.037 0.000 1.220 299 Y HN 0.481 nan 8.280 nan 0.000 0.440 300 K N 3.089 123.657 120.400 0.280 0.000 2.249 300 K HA 0.267 4.588 4.320 0.002 0.000 0.280 300 K C -0.714 175.966 176.600 0.133 0.000 1.033 300 K CA -0.400 55.869 56.287 -0.029 0.000 0.946 300 K CB 0.785 33.099 32.500 -0.310 0.000 1.005 300 K HN 0.600 nan 8.250 nan 0.000 0.469 301 E N 2.750 122.971 120.200 0.036 0.000 2.158 301 E HA 0.204 4.555 4.350 0.002 0.000 0.271 301 E C -1.195 175.306 176.600 -0.165 0.000 0.911 301 E CA -0.650 55.807 56.400 0.096 0.000 0.767 301 E CB 1.085 30.931 29.700 0.243 0.000 1.120 301 E HN 0.360 nan 8.360 nan 0.000 0.405 302 Y N 0.750 121.061 120.300 0.018 0.000 2.364 302 Y HA 0.261 4.811 4.550 -0.001 0.000 0.340 302 Y C 0.367 176.217 175.900 -0.083 0.000 0.975 302 Y CA -0.689 57.415 58.100 0.008 0.000 1.089 302 Y CB 2.173 40.642 38.460 0.015 0.000 1.192 302 Y HN 0.331 nan 8.280 nan 0.000 0.454 303 S N 4.726 120.466 115.700 0.067 0.000 2.475 303 S HA 0.845 5.316 4.470 0.002 0.000 0.298 303 S C -0.605 174.026 174.600 0.053 0.000 1.119 303 S CA -0.653 57.556 58.200 0.015 0.000 1.085 303 S CB 0.415 63.605 63.200 -0.016 0.000 1.028 303 S HN 0.833 nan 8.310 nan 0.000 0.489 304 R N 1.935 122.465 120.500 0.050 0.000 2.810 304 R HA 0.779 5.120 4.340 0.002 0.000 0.266 304 R C -0.909 175.444 176.300 0.088 0.000 1.061 304 R CA -1.206 54.934 56.100 0.067 0.000 0.943 304 R CB 0.534 30.868 30.300 0.058 0.000 1.237 304 R HN 0.577 nan 8.270 nan 0.000 0.459 305 A N 0.576 123.453 122.820 0.094 0.000 2.477 305 A HA 0.219 4.540 4.320 0.002 0.000 0.246 305 A C 0.056 177.709 177.584 0.116 0.000 1.078 305 A CA -0.383 51.723 52.037 0.115 0.000 0.770 305 A CB 0.130 19.191 19.000 0.102 0.000 1.011 305 A HN 0.702 nan 8.150 nan 0.000 0.494 306 C N 3.740 123.133 119.300 0.155 0.000 2.540 306 C HA 0.364 4.825 4.460 0.002 0.000 0.377 306 C C 0.604 175.655 174.990 0.101 0.000 1.274 306 C CA -0.320 58.785 59.018 0.145 0.000 1.718 306 C CB -1.908 25.954 27.740 0.204 0.000 2.391 306 C HN 0.890 nan 8.230 nan 0.000 0.565 307 E N 2.371 122.609 120.200 0.063 0.000 2.267 307 E HA 0.138 4.489 4.350 0.002 0.000 0.258 307 E C 0.880 177.482 176.600 0.004 0.000 1.074 307 E CA -0.460 55.958 56.400 0.031 0.000 0.915 307 E CB 0.679 30.395 29.700 0.026 0.000 1.186 307 E HN 0.792 nan 8.360 nan 0.000 0.439 308 E N 0.896 121.079 120.200 -0.028 0.000 2.130 308 E HA -0.270 4.081 4.350 0.002 0.000 0.196 308 E C 0.774 177.352 176.600 -0.037 0.000 0.998 308 E CA 1.284 57.644 56.400 -0.067 0.000 0.806 308 E CB 0.096 29.744 29.700 -0.087 0.000 0.738 308 E HN 0.348 nan 8.360 nan 0.000 0.459 309 N N 1.144 119.837 118.700 -0.011 0.000 2.336 309 N HA -0.006 4.736 4.740 0.002 0.000 0.189 309 N C -0.524 174.996 175.510 0.017 0.000 1.113 309 N CA 0.295 53.347 53.050 0.003 0.000 0.858 309 N CB 0.220 38.712 38.487 0.008 0.000 0.970 309 N HN 0.183 nan 8.380 nan 0.000 0.471 310 D N 0.796 121.210 120.400 0.022 0.000 2.313 310 D HA 0.216 4.857 4.640 0.002 0.000 0.247 310 D C 0.806 177.116 176.300 0.016 0.000 1.094 310 D CA -0.235 53.793 54.000 0.048 0.000 0.925 310 D CB 1.702 42.545 40.800 0.071 0.000 1.188 310 D HN -0.030 nan 8.370 nan 0.000 0.430 311 I N 2.792 123.383 120.570 0.035 0.000 2.496 311 I HA 0.092 4.263 4.170 0.002 0.000 0.285 311 I C -1.936 174.058 176.117 -0.206 0.000 1.080 311 I CA -1.518 59.708 61.300 -0.124 0.000 1.404 311 I CB 0.672 38.592 38.000 -0.133 0.000 1.403 311 I HN 0.003 nan 8.210 nan 0.000 0.539 312 P HA 0.146 nan 4.420 nan 0.000 0.286 312 P C -0.977 176.035 177.300 -0.481 0.000 1.269 312 P CA 0.108 62.904 63.100 -0.506 0.000 0.787 312 P CB 1.007 32.009 31.700 -1.163 0.000 0.920 313 Y N 1.821 122.116 120.300 -0.009 0.000 2.543 313 Y HA 0.206 4.758 4.550 0.003 0.000 0.249 313 Y C 0.867 176.842 175.900 0.125 0.000 1.081 313 Y CA 0.685 58.762 58.100 -0.039 0.000 1.336 313 Y CB -0.431 37.906 38.460 -0.205 0.000 1.208 313 Y HN 0.196 nan 8.280 nan 0.000 0.502 314 Y N 3.156 123.765 120.300 0.515 0.000 2.326 314 Y HA 0.312 4.862 4.550 0.001 0.000 0.337 314 Y C -2.300 173.627 175.900 0.046 0.000 1.023 314 Y CA -2.998 55.249 58.100 0.244 0.000 1.143 314 Y CB 0.790 39.237 38.460 -0.021 0.000 1.183 314 Y HN -0.044 nan 8.280 nan 0.000 0.485 315 P HA 0.135 nan 4.420 nan 0.000 0.281 315 P C 0.354 177.450 177.300 -0.339 0.000 1.252 315 P CA 0.121 62.777 63.100 -0.739 0.000 0.778 315 P CB 1.484 32.581 31.700 -1.005 0.000 0.895 316 I N 3.049 123.534 120.570 -0.142 0.000 2.286 316 I HA -0.129 4.042 4.170 0.002 0.000 0.245 316 I C 1.366 177.596 176.117 0.187 0.000 1.104 316 I CA 0.557 61.914 61.300 0.095 0.000 1.397 316 I CB -0.381 37.750 38.000 0.219 0.000 1.072 316 I HN 0.461 nan 8.210 nan 0.000 0.417 317 R N 0.878 121.470 120.500 0.152 0.000 3.516 317 R HA -0.178 4.164 4.340 0.002 0.000 0.271 317 R C -0.212 176.186 176.300 0.164 0.000 1.098 317 R CA 0.112 56.294 56.100 0.138 0.000 0.732 317 R CB -1.351 28.912 30.300 -0.062 0.000 1.152 317 R HN 0.407 nan 8.270 nan 0.000 0.455 318 Q N -0.215 119.698 119.800 0.188 0.000 2.162 318 Q HA 0.252 4.593 4.340 0.002 0.000 0.197 318 Q C 1.773 177.834 176.000 0.102 0.000 1.013 318 Q CA -0.402 55.475 55.803 0.124 0.000 1.040 318 Q CB 0.244 29.052 28.738 0.116 0.000 1.114 318 Q HN 0.129 nan 8.270 nan 0.000 0.547 319 M N 0.174 119.812 119.600 0.063 0.000 2.226 319 M HA -0.252 4.229 4.480 0.002 0.000 0.257 319 M C 1.856 178.186 176.300 0.052 0.000 1.070 319 M CA 2.487 57.814 55.300 0.046 0.000 1.087 319 M CB -1.044 31.572 32.600 0.027 0.000 1.278 319 M HN 0.874 nan 8.290 nan 0.000 0.426 320 G N -0.635 108.199 108.800 0.057 0.000 2.450 320 G HA2 -0.210 3.751 3.960 0.002 0.000 0.220 320 G HA3 -0.210 3.751 3.960 0.002 0.000 0.220 320 G C 1.267 176.206 174.900 0.064 0.000 1.130 320 G CA 1.201 46.333 45.100 0.053 0.000 0.760 320 G HN 0.449 nan 8.290 nan 0.000 0.557 321 E N -0.253 120.010 120.200 0.105 0.000 2.076 321 E HA 0.061 4.412 4.350 0.002 0.000 0.190 321 E C 2.653 179.327 176.600 0.123 0.000 0.979 321 E CA 0.578 57.050 56.400 0.120 0.000 0.807 321 E CB -0.141 29.710 29.700 0.250 0.000 0.761 321 E HN 0.184 nan 8.360 nan 0.000 0.454 322 M N 0.246 119.939 119.600 0.154 0.000 2.159 322 M HA -0.035 4.446 4.480 0.002 0.000 0.263 322 M C 2.265 178.596 176.300 0.051 0.000 1.063 322 M CA 1.418 56.794 55.300 0.127 0.000 1.110 322 M CB -1.111 31.550 32.600 0.102 0.000 1.374 322 M HN 0.170 nan 8.290 nan 0.000 0.411 323 A N 0.080 122.913 122.820 0.023 0.000 1.898 323 A HA -0.123 4.199 4.320 0.002 0.000 0.216 323 A C 2.232 179.781 177.584 -0.058 0.000 1.181 323 A CA 1.231 53.253 52.037 -0.024 0.000 0.620 323 A CB -0.820 18.164 19.000 -0.027 0.000 0.819 323 A HN 0.409 nan 8.150 nan 0.000 0.442 324 L N -0.542 120.664 121.223 -0.028 0.000 2.027 324 L HA -0.097 4.244 4.340 0.002 0.000 0.206 324 L C 2.230 179.100 176.870 0.000 0.000 1.074 324 L CA 2.059 56.874 54.840 -0.040 0.000 0.745 324 L CB -0.748 41.334 42.059 0.039 0.000 0.898 324 L HN 0.360 nan 8.230 nan 0.000 0.433 325 L N -0.197 121.051 121.223 0.042 0.000 2.013 325 L HA -0.232 4.109 4.340 0.002 0.000 0.212 325 L C 2.452 179.355 176.870 0.055 0.000 1.073 325 L CA 1.966 56.864 54.840 0.097 0.000 0.753 325 L CB -1.099 41.029 42.059 0.116 0.000 0.890 325 L HN 0.323 nan 8.230 nan 0.000 0.432 326 E N 0.364 120.553 120.200 -0.018 0.000 2.147 326 E HA -0.263 4.088 4.350 0.002 0.000 0.199 326 E C 2.155 178.670 176.600 -0.142 0.000 1.005 326 E CA 1.657 58.015 56.400 -0.070 0.000 0.810 326 E CB -0.191 29.462 29.700 -0.078 0.000 0.736 326 E HN 0.595 nan 8.360 nan 0.000 0.460 327 K N -1.180 119.058 120.400 -0.269 0.000 2.097 327 K HA -0.133 4.188 4.320 0.002 0.000 0.205 327 K C 2.258 178.632 176.600 -0.377 0.000 1.050 327 K CA 1.293 57.268 56.287 -0.521 0.000 0.938 327 K CB -0.235 31.607 32.500 -1.096 0.000 0.718 327 K HN 0.279 nan 8.250 nan 0.000 0.442 328 Y N 1.187 121.441 120.300 -0.076 0.000 2.286 328 Y HA -0.042 4.509 4.550 0.002 0.000 0.293 328 Y C 2.145 178.014 175.900 -0.052 0.000 1.124 328 Y CA 0.435 58.526 58.100 -0.015 0.000 1.178 328 Y CB -0.198 38.308 38.460 0.077 0.000 1.010 328 Y HN -0.088 nan 8.280 nan 0.000 0.536 329 L N -0.283 121.008 121.223 0.113 0.000 2.043 329 L HA -0.303 4.039 4.340 0.002 0.000 0.212 329 L C 2.542 179.460 176.870 0.080 0.000 1.075 329 L CA 1.972 56.861 54.840 0.081 0.000 0.752 329 L CB -0.867 41.164 42.059 -0.047 0.000 0.891 329 L HN 0.330 nan 8.230 nan 0.000 0.432 330 S N -0.617 115.079 115.700 -0.007 0.000 2.461 330 S HA -0.045 4.426 4.470 0.002 0.000 0.228 330 S C 1.919 176.514 174.600 -0.010 0.000 1.005 330 S CA 0.344 58.539 58.200 -0.008 0.000 0.942 330 S CB -0.356 62.814 63.200 -0.049 0.000 0.776 330 S HN 0.353 nan 8.310 nan 0.000 0.514 331 L N 1.112 122.291 121.223 -0.073 0.000 2.056 331 L HA 0.013 4.354 4.340 0.002 0.000 0.207 331 L C 3.147 180.006 176.870 -0.018 0.000 1.078 331 L CA 1.250 55.998 54.840 -0.154 0.000 0.749 331 L CB -0.730 40.996 42.059 -0.556 0.000 0.901 331 L HN 0.499 nan 8.230 nan 0.000 0.433 332 A N -0.736 122.141 122.820 0.096 0.000 2.015 332 A HA -0.187 4.134 4.320 0.002 0.000 0.219 332 A C 2.055 179.805 177.584 0.277 0.000 1.163 332 A CA 1.218 53.449 52.037 0.322 0.000 0.646 332 A CB -0.292 18.902 19.000 0.323 0.000 0.806 332 A HN 0.264 nan 8.150 nan 0.000 0.448 333 E N 0.651 120.991 120.200 0.234 0.000 2.338 333 E HA -0.059 4.292 4.350 0.002 0.000 0.197 333 E C 0.808 177.485 176.600 0.130 0.000 1.007 333 E CA 0.672 57.191 56.400 0.199 0.000 0.849 333 E CB -0.145 29.650 29.700 0.159 0.000 0.774 333 E HN 0.556 nan 8.360 nan 0.000 0.506 334 N N 0.567 119.338 118.700 0.119 0.000 2.230 334 N HA 0.006 4.747 4.740 0.002 0.000 0.202 334 N C -0.259 175.311 175.510 0.099 0.000 1.119 334 N CA 0.102 53.207 53.050 0.092 0.000 0.851 334 N CB 0.423 38.956 38.487 0.077 0.000 0.990 334 N HN 0.097 nan 8.380 nan 0.000 0.497 335 E N 0.729 121.002 120.200 0.122 0.000 2.374 335 E HA 0.193 4.544 4.350 0.002 0.000 0.260 335 E C 0.545 177.151 176.600 0.011 0.000 1.101 335 E CA 0.176 56.629 56.400 0.089 0.000 0.907 335 E CB 1.029 30.783 29.700 0.089 0.000 1.014 335 E HN 0.190 nan 8.360 nan 0.000 0.427 336 T N -1.158 113.381 114.554 -0.026 0.000 2.906 336 T HA 0.341 4.692 4.350 0.002 0.000 0.295 336 T C 0.075 174.689 174.700 -0.142 0.000 1.061 336 T CA -0.938 61.130 62.100 -0.052 0.000 1.000 336 T CB 0.996 69.859 68.868 -0.009 0.000 1.103 336 T HN 0.411 nan 8.240 nan 0.000 0.486 337 N N -0.383 118.221 118.700 -0.161 0.000 2.725 337 N HA -0.155 4.586 4.740 0.002 0.000 0.249 337 N C -0.621 174.303 175.510 -0.976 0.000 1.103 337 N CA 0.900 53.722 53.050 -0.380 0.000 0.707 337 N CB -1.370 37.002 38.487 -0.192 0.000 1.043 337 N HN 0.915 nan 8.380 nan 0.000 0.553 338 I N -0.618 119.435 120.570 -0.861 0.000 2.802 338 I HA 0.353 4.524 4.170 0.002 0.000 0.298 338 I C -0.854 174.764 176.117 -0.832 0.000 1.176 338 I CA -0.337 60.333 61.300 -1.051 0.000 1.025 338 I CB 2.202 39.653 38.000 -0.914 0.000 1.243 338 I HN -0.075 nan 8.210 nan 0.000 0.424 339 T N 6.307 120.378 114.554 -0.804 0.000 2.881 339 T HA 0.514 4.865 4.350 0.002 0.000 0.290 339 T C -0.920 173.405 174.700 -0.626 0.000 1.000 339 T CA -0.205 61.572 62.100 -0.537 0.000 0.978 339 T CB 0.857 69.625 68.868 -0.166 0.000 0.997 339 T HN 0.211 nan 8.240 nan 0.000 0.443 340 F N 2.908 122.612 119.950 -0.410 0.000 2.411 340 F HA 0.600 5.128 4.527 0.002 0.000 0.350 340 F C 0.636 176.452 175.800 0.027 0.000 1.114 340 F CA -0.647 57.221 58.000 -0.220 0.000 1.135 340 F CB 1.137 39.966 39.000 -0.285 0.000 1.120 340 F HN 0.349 nan 8.300 nan 0.000 0.495 341 V N 0.405 120.455 119.914 0.227 0.000 3.130 341 V HA 1.051 5.173 4.120 0.002 0.000 0.310 341 V C -0.134 176.047 176.094 0.144 0.000 1.158 341 V CA -0.554 61.856 62.300 0.184 0.000 1.029 341 V CB 1.152 33.041 31.823 0.111 0.000 1.057 341 V HN 1.309 nan 8.190 nan 0.000 0.436 342 G N 2.581 111.444 108.800 0.105 0.000 2.756 342 G HA2 -0.121 3.840 3.960 0.002 0.000 0.678 342 G HA3 -0.121 3.840 3.960 0.002 0.000 0.678 342 G C 0.258 175.203 174.900 0.075 0.000 1.349 342 G CA 0.377 45.511 45.100 0.056 0.000 0.847 342 G HN 1.770 nan 8.290 nan 0.000 0.548 343 R N -0.397 120.123 120.500 0.033 0.000 2.105 343 R HA -0.003 4.338 4.340 0.002 0.000 0.239 343 R C 2.309 178.700 176.300 0.151 0.000 1.135 343 R CA 1.996 58.128 56.100 0.054 0.000 0.967 343 R CB -0.311 29.989 30.300 0.001 0.000 0.861 343 R HN 0.474 nan 8.270 nan 0.000 0.442 344 L N 0.350 121.642 121.223 0.115 0.000 2.202 344 L HA 0.169 4.510 4.340 0.002 0.000 0.205 344 L C 2.628 179.615 176.870 0.195 0.000 1.083 344 L CA 0.847 55.779 54.840 0.154 0.000 0.790 344 L CB -0.424 41.650 42.059 0.026 0.000 0.942 344 L HN 0.414 nan 8.230 nan 0.000 0.452 345 G N -0.496 108.419 108.800 0.191 0.000 2.534 345 G HA2 -0.186 3.775 3.960 0.002 0.000 0.217 345 G HA3 -0.186 3.775 3.960 0.002 0.000 0.217 345 G C 1.421 176.501 174.900 0.300 0.000 1.128 345 G CA 1.344 46.611 45.100 0.278 0.000 0.784 345 G HN 0.441 nan 8.290 nan 0.000 0.542 346 T N -5.437 109.279 114.554 0.271 0.000 3.058 346 T HA 0.167 4.519 4.350 0.002 0.000 0.278 346 T C 0.739 175.588 174.700 0.249 0.000 0.974 346 T CA -0.161 62.089 62.100 0.251 0.000 0.893 346 T CB -0.024 68.974 68.868 0.215 0.000 1.138 346 T HN 0.488 nan 8.240 nan 0.000 0.529 347 Y N 2.270 122.647 120.300 0.127 0.000 3.389 347 Y HA -0.245 4.306 4.550 0.002 0.000 0.213 347 Y C -0.437 175.507 175.900 0.074 0.000 1.272 347 Y CA -0.062 58.106 58.100 0.113 0.000 1.444 347 Y CB -1.953 36.552 38.460 0.076 0.000 1.445 347 Y HN 0.492 nan 8.280 nan 0.000 0.583 348 R N 0.496 120.987 120.500 -0.015 0.000 2.750 348 R HA 0.400 4.741 4.340 0.002 0.000 0.281 348 R C -1.100 175.208 176.300 0.013 0.000 0.972 348 R CA -1.132 54.935 56.100 -0.054 0.000 0.912 348 R CB 1.496 31.798 30.300 0.004 0.000 1.187 348 R HN 0.183 nan 8.270 nan 0.000 0.464 349 Y N 3.321 123.603 120.300 -0.030 0.000 2.480 349 Y HA 0.247 4.799 4.550 0.002 0.000 0.341 349 Y C -0.977 174.955 175.900 0.054 0.000 1.031 349 Y CA 0.091 58.226 58.100 0.058 0.000 1.295 349 Y CB 0.352 38.874 38.460 0.103 0.000 1.162 349 Y HN 0.352 nan 8.280 nan 0.000 0.523 350 L N 6.767 127.619 121.223 -0.618 0.000 2.349 350 L HA 0.316 4.657 4.340 0.002 0.000 0.278 350 L C -0.339 176.161 176.870 -0.616 0.000 0.996 350 L CA -1.103 53.479 54.840 -0.429 0.000 0.825 350 L CB 1.358 43.294 42.059 -0.204 0.000 1.243 350 L HN 0.594 nan 8.230 nan 0.000 0.412 351 D N 2.421 122.592 120.400 -0.381 0.000 2.390 351 D HA 0.017 4.658 4.640 0.002 0.000 0.236 351 D C 1.103 177.173 176.300 -0.383 0.000 1.189 351 D CA 0.231 54.028 54.000 -0.338 0.000 0.887 351 D CB 1.054 41.705 40.800 -0.248 0.000 1.198 351 D HN 0.538 nan 8.370 nan 0.000 0.444 352 M N 0.649 119.953 119.600 -0.494 0.000 2.108 352 M HA -0.201 4.280 4.480 0.002 0.000 0.261 352 M C 1.723 177.663 176.300 -0.600 0.000 1.066 352 M CA 1.484 56.450 55.300 -0.557 0.000 1.107 352 M CB -0.172 32.071 32.600 -0.595 0.000 1.356 352 M HN 0.438 nan 8.290 nan 0.000 0.406 353 D N -0.113 119.846 120.400 -0.734 0.000 2.103 353 D HA -0.111 4.530 4.640 0.002 0.000 0.199 353 D C 1.834 178.020 176.300 -0.190 0.000 0.978 353 D CA 1.368 55.127 54.000 -0.401 0.000 0.829 353 D CB -0.916 39.663 40.800 -0.368 0.000 0.981 353 D HN 0.248 nan 8.370 nan 0.000 0.464 354 V N 1.173 120.979 119.914 -0.181 0.000 2.392 354 V HA -0.238 3.883 4.120 0.002 0.000 0.249 354 V C 2.729 178.761 176.094 -0.104 0.000 1.059 354 V CA 2.222 64.464 62.300 -0.096 0.000 1.051 354 V CB -1.027 30.755 31.823 -0.068 0.000 0.658 354 V HN 0.317 nan 8.190 nan 0.000 0.455 355 T N -0.010 114.452 114.554 -0.153 0.000 2.821 355 T HA -0.038 4.313 4.350 0.002 0.000 0.267 355 T C 1.806 176.442 174.700 -0.107 0.000 1.046 355 T CA 1.526 63.560 62.100 -0.110 0.000 1.139 355 T CB -0.210 68.596 68.868 -0.104 0.000 0.871 355 T HN 0.358 nan 8.240 nan 0.000 0.454 356 I N 1.218 121.688 120.570 -0.166 0.000 2.202 356 I HA -0.117 4.054 4.170 0.002 0.000 0.242 356 I C 2.891 178.911 176.117 -0.163 0.000 1.091 356 I CA 0.961 62.155 61.300 -0.178 0.000 1.368 356 I CB -0.451 37.425 38.000 -0.206 0.000 1.058 356 I HN 0.166 nan 8.210 nan 0.000 0.410 357 A N 0.502 123.257 122.820 -0.108 0.000 1.883 357 A HA -0.256 4.066 4.320 0.002 0.000 0.217 357 A C 2.232 179.778 177.584 -0.063 0.000 1.186 357 A CA 1.888 53.881 52.037 -0.074 0.000 0.624 357 A CB -0.658 18.328 19.000 -0.022 0.000 0.822 357 A HN 0.449 nan 8.150 nan 0.000 0.444 358 E N -0.520 119.651 120.200 -0.048 0.000 2.106 358 E HA -0.089 4.262 4.350 0.002 0.000 0.192 358 E C 2.301 178.877 176.600 -0.041 0.000 0.984 358 E CA 0.798 57.185 56.400 -0.022 0.000 0.806 358 E CB -0.259 29.441 29.700 0.000 0.000 0.750 358 E HN 0.632 nan 8.360 nan 0.000 0.458 359 A N 1.092 123.867 122.820 -0.074 0.000 1.933 359 A HA -0.149 4.172 4.320 0.002 0.000 0.218 359 A C 2.166 179.669 177.584 -0.135 0.000 1.175 359 A CA 0.992 52.963 52.037 -0.109 0.000 0.628 359 A CB -0.524 18.405 19.000 -0.118 0.000 0.814 359 A HN 0.116 nan 8.150 nan 0.000 0.444 360 L N -0.784 120.351 121.223 -0.146 0.000 2.056 360 L HA -0.154 4.187 4.340 0.002 0.000 0.207 360 L C 2.532 179.357 176.870 -0.076 0.000 1.078 360 L CA 1.703 56.458 54.840 -0.140 0.000 0.749 360 L CB -0.370 41.589 42.059 -0.167 0.000 0.901 360 L HN 0.314 nan 8.230 nan 0.000 0.433 361 K N 0.052 120.422 120.400 -0.050 0.000 2.097 361 K HA -0.121 4.200 4.320 0.002 0.000 0.205 361 K C 1.972 178.573 176.600 0.002 0.000 1.050 361 K CA 1.850 58.130 56.287 -0.012 0.000 0.938 361 K CB -0.528 31.974 32.500 0.003 0.000 0.718 361 K HN 0.107 nan 8.250 nan 0.000 0.442 362 T N 0.402 114.948 114.554 -0.012 0.000 2.674 362 T HA -0.099 4.253 4.350 0.002 0.000 0.265 362 T C 1.789 176.484 174.700 -0.007 0.000 1.039 362 T CA 1.600 63.708 62.100 0.013 0.000 1.150 362 T CB -0.588 68.275 68.868 -0.009 0.000 0.864 362 T HN 0.392 nan 8.240 nan 0.000 0.427 363 A N 1.350 124.104 122.820 -0.110 0.000 1.883 363 A HA -0.178 4.144 4.320 0.002 0.000 0.217 363 A C 2.194 179.797 177.584 0.032 0.000 1.186 363 A CA 2.165 54.147 52.037 -0.091 0.000 0.624 363 A CB -0.741 18.181 19.000 -0.129 0.000 0.822 363 A HN 0.468 nan 8.150 nan 0.000 0.444 364 E N -0.245 119.963 120.200 0.012 0.000 2.058 364 E HA -0.138 4.213 4.350 0.002 0.000 0.194 364 E C 1.868 178.490 176.600 0.037 0.000 0.997 364 E CA 1.557 57.972 56.400 0.025 0.000 0.801 364 E CB -0.430 29.278 29.700 0.013 0.000 0.746 364 E HN 0.256 nan 8.360 nan 0.000 0.450 365 V N 0.176 120.122 119.914 0.055 0.000 2.407 365 V HA -0.241 3.880 4.120 0.002 0.000 0.248 365 V C 2.048 178.191 176.094 0.082 0.000 1.055 365 V CA 2.001 64.338 62.300 0.063 0.000 1.049 365 V CB -0.636 31.235 31.823 0.079 0.000 0.662 365 V HN 0.404 nan 8.190 nan 0.000 0.455 366 Y N 0.219 120.516 120.300 -0.005 0.000 2.263 366 Y HA -0.117 4.434 4.550 0.002 0.000 0.292 366 Y C 2.139 178.020 175.900 -0.033 0.000 1.130 366 Y CA 1.335 59.419 58.100 -0.027 0.000 1.179 366 Y CB -0.193 38.294 38.460 0.046 0.000 0.998 366 Y HN 0.146 nan 8.280 nan 0.000 0.532 367 L N 0.062 121.248 121.223 -0.062 0.000 2.017 367 L HA -0.279 4.062 4.340 0.002 0.000 0.208 367 L C 2.024 178.820 176.870 -0.123 0.000 1.073 367 L CA 1.593 56.374 54.840 -0.098 0.000 0.745 367 L CB -0.682 41.390 42.059 0.022 0.000 0.894 367 L HN 0.190 nan 8.230 nan 0.000 0.432 368 N N -0.534 118.123 118.700 -0.072 0.000 2.364 368 N HA -0.148 4.593 4.740 0.002 0.000 0.183 368 N C 2.068 177.527 175.510 -0.085 0.000 1.022 368 N CA 1.471 54.489 53.050 -0.054 0.000 0.883 368 N CB -0.165 38.310 38.487 -0.019 0.000 0.965 368 N HN 0.391 nan 8.380 nan 0.000 0.438 369 S N -0.208 115.405 115.700 -0.145 0.000 2.439 369 S HA 0.113 4.584 4.470 0.002 0.000 0.224 369 S C 1.962 176.456 174.600 -0.178 0.000 1.029 369 S CA 0.015 58.134 58.200 -0.135 0.000 0.946 369 S CB -0.298 62.828 63.200 -0.125 0.000 0.797 369 S HN 0.163 nan 8.310 nan 0.000 0.504 370 L N 1.942 122.990 121.223 -0.293 0.000 1.970 370 L HA -0.108 4.233 4.340 0.002 0.000 0.212 370 L C 3.357 180.164 176.870 -0.104 0.000 1.071 370 L CA 1.980 56.685 54.840 -0.225 0.000 0.751 370 L CB -1.591 40.304 42.059 -0.273 0.000 0.889 370 L HN 0.606 nan 8.230 nan 0.000 0.432 371 T N -2.969 111.535 114.554 -0.083 0.000 2.803 371 T HA -0.194 4.157 4.350 0.002 0.000 0.269 371 T C 1.316 175.996 174.700 -0.034 0.000 1.052 371 T CA 1.690 63.765 62.100 -0.042 0.000 1.136 371 T CB -0.314 68.538 68.868 -0.027 0.000 0.864 371 T HN 0.219 nan 8.240 nan 0.000 0.467 372 D N 1.177 121.553 120.400 -0.041 0.000 2.340 372 D HA 0.125 4.766 4.640 0.002 0.000 0.220 372 D C 0.585 176.871 176.300 -0.023 0.000 1.039 372 D CA 0.034 54.019 54.000 -0.026 0.000 0.866 372 D CB -0.575 40.212 40.800 -0.022 0.000 0.913 372 D HN 0.373 nan 8.370 nan 0.000 0.523 373 N N 1.809 120.490 118.700 -0.032 0.000 2.686 373 N HA -0.178 4.563 4.740 0.002 0.000 0.261 373 N C -0.841 174.659 175.510 -0.017 0.000 1.001 373 N CA 0.679 53.714 53.050 -0.025 0.000 0.764 373 N CB -0.338 38.142 38.487 -0.013 0.000 0.898 373 N HN 0.266 nan 8.380 nan 0.000 0.544 374 Q N 0.007 119.792 119.800 -0.024 0.000 2.399 374 Q HA 0.602 4.943 4.340 0.002 0.000 0.276 374 Q C -2.198 173.800 176.000 -0.004 0.000 1.098 374 Q CA -1.365 54.433 55.803 -0.008 0.000 0.827 374 Q CB 1.478 30.212 28.738 -0.005 0.000 1.386 374 Q HN 0.201 nan 8.270 nan 0.000 0.443 375 P HA 0.210 nan 4.420 nan 0.000 0.279 375 P C -0.607 176.718 177.300 0.041 0.000 1.239 375 P CA -0.613 62.506 63.100 0.033 0.000 0.789 375 P CB 0.546 32.269 31.700 0.038 0.000 0.933 376 M N 5.625 125.262 119.600 0.063 0.000 2.217 376 M HA 0.249 4.731 4.480 0.002 0.000 0.352 376 M C -2.172 174.171 176.300 0.072 0.000 1.376 376 M CA -1.972 53.369 55.300 0.069 0.000 1.107 376 M CB -0.383 32.234 32.600 0.029 0.000 1.723 376 M HN 0.220 nan 8.290 nan 0.000 0.461 377 P HA 0.085 nan 4.420 nan 0.000 0.274 377 P C 0.286 177.595 177.300 0.015 0.000 1.246 377 P CA -0.418 62.720 63.100 0.064 0.000 0.795 377 P CB 0.549 32.305 31.700 0.094 0.000 1.006 378 V N -0.724 119.173 119.914 -0.028 0.000 2.591 378 V HA -0.012 4.109 4.120 0.002 0.000 0.249 378 V C 0.664 176.477 176.094 -0.468 0.000 1.053 378 V CA 1.457 63.607 62.300 -0.251 0.000 1.068 378 V CB -0.858 30.838 31.823 -0.210 0.000 0.689 378 V HN 0.381 nan 8.190 nan 0.000 0.462 379 F N -0.377 119.643 119.950 0.118 0.000 2.540 379 F HA 0.414 4.942 4.527 0.002 0.000 0.317 379 F C 0.935 176.793 175.800 0.097 0.000 1.104 379 F CA -0.383 57.690 58.000 0.122 0.000 0.913 379 F CB 1.908 40.981 39.000 0.121 0.000 1.170 379 F HN -0.165 nan 8.300 nan 0.000 0.450 380 T N -1.256 113.463 114.554 0.275 0.000 3.105 380 T HA 0.356 4.707 4.350 0.002 0.000 0.253 380 T C -0.056 174.734 174.700 0.150 0.000 1.047 380 T CA -0.106 62.100 62.100 0.176 0.000 0.944 380 T CB -0.082 68.868 68.868 0.136 0.000 1.016 380 T HN 0.360 nan 8.240 nan 0.000 0.544 381 V N 1.224 121.244 119.914 0.177 0.000 3.145 381 V HA 0.721 4.843 4.120 0.002 0.000 0.311 381 V C -0.149 176.001 176.094 0.094 0.000 1.238 381 V CA -0.744 61.624 62.300 0.113 0.000 1.066 381 V CB 2.187 34.066 31.823 0.093 0.000 1.144 381 V HN 0.599 nan 8.190 nan 0.000 0.465 382 S N 0.000 115.725 115.700 0.041 0.000 2.498 382 S HA 0.000 4.471 4.470 0.002 0.000 0.327 382 S CA 0.000 58.201 58.200 0.001 0.000 1.107 382 S CB 0.000 63.204 63.200 0.007 0.000 0.593 382 S HN 0.000 nan 8.310 nan 0.000 0.517