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 3ea1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSVNELENW SKWMQPIPDN IPLARISIPG THDSGTFKLQ NPIKQVWGMT DATA SEQUENCE QEYDFRYQMD HGARIFDIRG RLTDDNTIVL HHGPLYLYVT LHEFINEAKQ DATA SEQUENCE FLKDNPSETI IMSLKKEYED MKGAEGSFSS TFEKNYFVDP IFLKTEGNIK DATA SEQUENCE LGDARGKIVL LKRYSGSNES GGYNNFYWPD NETFTTTVNQ NVNVTVQDKY DATA SEQUENCE KVNYDEKVKS IKDTMDETMN NSEDLNHLYI NFTSLSSGGT AWNSPYSYAS DATA SEQUENCE SINPEIANDI KQKNPTRVGW VIQDYINEKW SPLLYQEVIR ANKSLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 S N 1.535 117.236 115.700 0.002 0.000 2.530 2 S HA 0.708 5.178 4.470 -0.001 0.000 0.322 2 S C 0.012 174.617 174.600 0.009 0.000 1.085 2 S CA 0.105 58.309 58.200 0.007 0.000 1.096 2 S CB 1.355 64.564 63.200 0.014 0.000 0.988 2 S HN 1.009 nan 8.310 nan 0.000 0.466 3 S N 0.982 116.686 115.700 0.007 0.000 2.599 3 S HA 0.475 4.945 4.470 -0.001 0.000 0.294 3 S C 1.226 175.833 174.600 0.011 0.000 1.094 3 S CA -0.764 57.440 58.200 0.006 0.000 0.931 3 S CB 1.029 64.227 63.200 -0.004 0.000 1.093 3 S HN 0.567 nan 8.310 nan 0.000 0.488 4 V N -0.654 119.268 119.914 0.013 0.000 2.594 4 V HA -0.109 4.010 4.120 -0.001 0.000 0.253 4 V C 1.565 177.660 176.094 0.001 0.000 1.069 4 V CA 1.675 63.986 62.300 0.019 0.000 1.082 4 V CB -1.281 30.553 31.823 0.019 0.000 0.680 4 V HN 0.780 nan 8.190 nan 0.000 0.469 5 N N 0.867 119.556 118.700 -0.018 0.000 2.459 5 N HA -0.069 4.671 4.740 -0.001 0.000 0.181 5 N C 1.710 177.173 175.510 -0.079 0.000 1.046 5 N CA 1.267 54.288 53.050 -0.048 0.000 0.904 5 N CB -0.331 38.129 38.487 -0.046 0.000 0.964 5 N HN 0.688 nan 8.380 nan 0.000 0.444 6 E N 0.113 120.285 120.200 -0.046 0.000 2.409 6 E HA -0.014 4.336 4.350 -0.001 0.000 0.198 6 E C 1.279 177.856 176.600 -0.038 0.000 1.024 6 E CA 0.207 56.577 56.400 -0.049 0.000 0.861 6 E CB -0.000 29.690 29.700 -0.016 0.000 0.788 6 E HN 0.360 nan 8.360 nan 0.000 0.521 7 L N 0.944 122.156 121.223 -0.019 0.000 2.478 7 L HA -0.079 4.260 4.340 -0.001 0.000 0.223 7 L C 1.768 178.509 176.870 -0.214 0.000 1.140 7 L CA 0.477 55.345 54.840 0.047 0.000 0.842 7 L CB 0.008 42.122 42.059 0.091 0.000 0.953 7 L HN 0.051 nan 8.230 nan 0.000 0.452 8 E N -0.291 119.652 120.200 -0.428 0.000 2.481 8 E HA -0.034 4.316 4.350 -0.001 0.000 0.195 8 E C 0.433 176.283 176.600 -1.250 0.000 1.047 8 E CA 0.096 55.900 56.400 -0.994 0.000 0.867 8 E CB -0.164 29.221 29.700 -0.526 0.000 0.858 8 E HN 0.260 nan 8.360 nan 0.000 0.513 9 N N 0.633 118.960 118.700 -0.620 0.000 2.521 9 N HA -0.019 4.721 4.740 -0.001 0.000 0.236 9 N C 0.245 175.645 175.510 -0.183 0.000 1.067 9 N CA -0.254 52.550 53.050 -0.410 0.000 0.939 9 N CB 0.016 38.406 38.487 -0.161 0.000 1.201 9 N HN 0.077 nan 8.380 nan 0.000 0.511 10 W N 2.069 123.460 121.300 0.152 0.000 2.424 10 W HA -0.078 4.581 4.660 -0.001 0.000 0.264 10 W C 1.704 178.442 176.519 0.366 0.000 1.229 10 W CA -0.121 57.370 57.345 0.244 0.000 1.208 10 W CB 0.089 29.605 29.460 0.094 0.000 1.127 10 W HN 0.444 nan 8.180 nan 0.000 0.588 11 S N -0.424 115.512 115.700 0.394 0.000 2.548 11 S HA 0.061 4.531 4.470 -0.001 0.000 0.215 11 S C 0.932 175.662 174.600 0.216 0.000 0.976 11 S CA 0.411 58.848 58.200 0.394 0.000 0.908 11 S CB 0.010 63.353 63.200 0.237 0.000 0.781 11 S HN 0.249 nan 8.310 nan 0.000 0.519 12 K N 0.702 121.192 120.400 0.150 0.000 2.761 12 K HA 0.124 4.444 4.320 -0.001 0.000 0.196 12 K C 0.820 177.447 176.600 0.045 0.000 1.134 12 K CA -0.253 56.038 56.287 0.008 0.000 1.082 12 K CB 0.242 32.717 32.500 -0.042 0.000 0.768 12 K HN 0.436 nan 8.250 nan 0.000 0.475 13 W N 0.392 121.742 121.300 0.083 0.000 2.421 13 W HA -0.092 4.568 4.660 -0.000 0.000 0.270 13 W C 0.849 177.411 176.519 0.071 0.000 1.233 13 W CA 0.455 57.840 57.345 0.067 0.000 1.226 13 W CB -0.638 28.915 29.460 0.155 0.000 1.121 13 W HN 0.032 nan 8.180 nan 0.000 0.579 14 M N 1.052 120.388 119.600 -0.441 0.000 2.558 14 M HA -0.091 4.389 4.480 -0.001 0.000 0.255 14 M C 2.430 178.650 176.300 -0.133 0.000 1.113 14 M CA 1.181 56.238 55.300 -0.405 0.000 1.097 14 M CB -0.443 31.758 32.600 -0.665 0.000 1.426 14 M HN 0.063 nan 8.290 nan 0.000 0.488 15 Q N 1.784 121.529 119.800 -0.092 0.000 2.077 15 Q HA -0.154 4.185 4.340 -0.001 0.000 0.206 15 Q C -0.792 175.202 176.000 -0.010 0.000 0.989 15 Q CA 1.749 57.521 55.803 -0.052 0.000 0.853 15 Q CB -0.643 28.066 28.738 -0.048 0.000 0.907 15 Q HN 0.312 nan 8.270 nan 0.000 0.418 16 P HA -0.009 nan 4.420 nan 0.000 0.241 16 P C -0.117 177.215 177.300 0.054 0.000 1.191 16 P CA 0.618 63.742 63.100 0.039 0.000 0.771 16 P CB 0.010 31.741 31.700 0.052 0.000 0.929 17 I N 1.730 122.339 120.570 0.065 0.000 2.474 17 I HA 0.174 4.344 4.170 -0.001 0.000 0.287 17 I C -2.041 174.107 176.117 0.052 0.000 1.048 17 I CA -2.566 58.782 61.300 0.080 0.000 1.383 17 I CB 0.341 38.408 38.000 0.112 0.000 1.412 17 I HN -0.239 nan 8.210 nan 0.000 0.531 18 P HA 0.011 nan 4.420 nan 0.000 0.267 18 P C -0.133 177.193 177.300 0.045 0.000 1.200 18 P CA -0.021 63.105 63.100 0.045 0.000 0.772 18 P CB 0.560 32.289 31.700 0.049 0.000 0.855 19 D N 1.391 121.811 120.400 0.033 0.000 2.182 19 D HA -0.154 4.485 4.640 -0.001 0.000 0.201 19 D C 1.286 177.614 176.300 0.047 0.000 0.986 19 D CA 1.383 55.402 54.000 0.033 0.000 0.847 19 D CB -0.512 40.302 40.800 0.022 0.000 0.942 19 D HN 0.488 nan 8.370 nan 0.000 0.467 20 N N 0.374 119.103 118.700 0.049 0.000 2.521 20 N HA -0.085 4.655 4.740 -0.001 0.000 0.188 20 N C 0.101 175.655 175.510 0.073 0.000 1.146 20 N CA 0.138 53.222 53.050 0.056 0.000 0.893 20 N CB -0.124 38.391 38.487 0.047 0.000 0.975 20 N HN 0.067 nan 8.380 nan 0.000 0.451 21 I N 1.717 122.337 120.570 0.084 0.000 2.416 21 I HA 0.255 4.425 4.170 -0.001 0.000 0.288 21 I C -2.156 174.042 176.117 0.136 0.000 1.051 21 I CA -2.675 58.690 61.300 0.109 0.000 1.375 21 I CB 0.392 38.464 38.000 0.119 0.000 1.407 21 I HN -0.127 nan 8.210 nan 0.000 0.516 22 P HA 0.160 nan 4.420 nan 0.000 0.271 22 P C 1.123 178.584 177.300 0.269 0.000 1.216 22 P CA -0.252 62.963 63.100 0.191 0.000 0.776 22 P CB 0.807 32.608 31.700 0.170 0.000 0.881 23 L N 2.244 123.675 121.223 0.346 0.000 2.079 23 L HA -0.266 4.074 4.340 -0.001 0.000 0.210 23 L C 2.307 179.599 176.870 0.703 0.000 1.081 23 L CA 1.926 57.055 54.840 0.482 0.000 0.752 23 L CB -0.951 41.443 42.059 0.558 0.000 0.896 23 L HN 0.449 nan 8.230 nan 0.000 0.433 24 A N 0.310 123.441 122.820 0.519 0.000 1.978 24 A HA -0.271 4.049 4.320 -0.001 0.000 0.220 24 A C 2.352 180.066 177.584 0.216 0.000 1.170 24 A CA 2.045 54.197 52.037 0.192 0.000 0.636 24 A CB -0.469 18.530 19.000 -0.001 0.000 0.810 24 A HN 0.342 nan 8.150 nan 0.000 0.448 25 R N 0.104 120.762 120.500 0.262 0.000 2.119 25 R HA 0.135 4.474 4.340 -0.001 0.000 0.222 25 R C 0.521 176.995 176.300 0.289 0.000 1.088 25 R CA 0.468 56.706 56.100 0.229 0.000 0.984 25 R CB -0.736 29.672 30.300 0.180 0.000 0.884 25 R HN 0.494 nan 8.270 nan 0.000 0.447 26 I N 1.403 122.198 120.570 0.375 0.000 2.692 26 I HA -0.031 4.139 4.170 -0.001 0.000 0.284 26 I C -0.066 176.316 176.117 0.443 0.000 1.159 26 I CA 0.192 61.722 61.300 0.382 0.000 1.423 26 I CB 1.003 39.236 38.000 0.388 0.000 1.380 26 I HN 0.092 nan 8.210 nan 0.000 0.580 27 S N 6.909 122.803 115.700 0.324 0.000 2.430 27 S HA 0.526 4.996 4.470 -0.001 0.000 0.289 27 S C -0.209 174.516 174.600 0.208 0.000 1.143 27 S CA -0.419 57.937 58.200 0.259 0.000 1.067 27 S CB 0.122 63.395 63.200 0.122 0.000 0.964 27 S HN 0.293 nan 8.310 nan 0.000 0.485 28 I N 5.143 125.833 120.570 0.200 0.000 2.465 28 I HA 0.387 4.557 4.170 -0.001 0.000 0.291 28 I C -2.641 173.481 176.117 0.008 0.000 1.014 28 I CA -2.741 58.617 61.300 0.097 0.000 1.093 28 I CB 2.309 40.216 38.000 -0.155 0.000 1.267 28 I HN 0.298 nan 8.210 nan 0.000 0.431 29 P HA 0.345 nan 4.420 nan 0.000 0.279 29 P C -0.348 176.900 177.300 -0.086 0.000 1.239 29 P CA -0.213 62.876 63.100 -0.019 0.000 0.789 29 P CB 1.244 32.948 31.700 0.007 0.000 0.933 30 G N 0.369 109.093 108.800 -0.126 0.000 2.680 30 G HA2 0.663 4.623 3.960 -0.001 0.000 0.290 30 G HA3 0.663 4.623 3.960 -0.001 0.000 0.290 30 G C -1.340 173.442 174.900 -0.197 0.000 1.355 30 G CA -0.710 44.245 45.100 -0.242 0.000 0.903 30 G HN 0.491 nan 8.290 nan 0.000 0.474 31 T N -1.957 112.442 114.554 -0.258 0.000 2.807 31 T HA 0.486 4.836 4.350 -0.001 0.000 0.279 31 T C -0.333 174.401 174.700 0.058 0.000 0.993 31 T CA -0.713 61.343 62.100 -0.074 0.000 0.970 31 T CB 1.496 70.332 68.868 -0.054 0.000 0.950 31 T HN 0.662 nan 8.240 nan 0.000 0.441 32 H N 2.864 121.972 119.070 0.064 0.000 2.610 32 H HA 0.116 4.671 4.556 -0.001 0.000 0.336 32 H C -0.054 175.338 175.328 0.107 0.000 1.087 32 H CA 0.319 56.464 56.048 0.161 0.000 1.405 32 H CB 0.485 30.392 29.762 0.243 0.000 1.460 32 H HN 0.861 nan 8.280 nan 0.000 0.538 33 D N 3.609 123.728 120.400 -0.467 0.000 2.740 33 D HA -0.169 4.471 4.640 -0.001 0.000 0.231 33 D C 0.943 177.187 176.300 -0.093 0.000 1.194 33 D CA 0.993 54.780 54.000 -0.355 0.000 0.673 33 D CB -0.575 39.886 40.800 -0.564 0.000 0.995 33 D HN 0.664 nan 8.370 nan 0.000 0.411 34 S N -0.609 115.147 115.700 0.093 0.000 2.392 34 S HA -0.176 4.294 4.470 -0.001 0.000 0.232 34 S C 1.858 176.693 174.600 0.391 0.000 1.041 34 S CA 1.284 59.687 58.200 0.337 0.000 1.026 34 S CB 0.072 63.663 63.200 0.651 0.000 0.845 34 S HN 0.576 nan 8.310 nan 0.000 0.465 35 G N 1.213 110.173 108.800 0.268 0.000 3.383 35 G HA2 0.185 4.145 3.960 -0.001 0.000 0.251 35 G HA3 0.185 4.145 3.960 -0.001 0.000 0.251 35 G C 0.867 175.526 174.900 -0.402 0.000 1.203 35 G CA 0.445 45.531 45.100 -0.024 0.000 0.852 35 G HN 0.579 nan 8.290 nan 0.000 0.531 36 T N -1.676 112.723 114.554 -0.258 0.000 3.144 36 T HA 0.076 4.426 4.350 -0.001 0.000 0.249 36 T C 1.722 176.240 174.700 -0.304 0.000 1.089 36 T CA -0.228 61.693 62.100 -0.298 0.000 0.989 36 T CB -0.616 68.116 68.868 -0.228 0.000 0.992 36 T HN 0.334 nan 8.240 nan 0.000 0.540 37 F N 1.078 120.898 119.950 -0.216 0.000 2.771 37 F HA 0.420 4.946 4.527 -0.001 0.000 0.299 37 F C 1.637 177.332 175.800 -0.174 0.000 1.177 37 F CA -0.307 57.562 58.000 -0.218 0.000 1.450 37 F CB -0.499 38.345 39.000 -0.259 0.000 1.114 37 F HN 0.086 nan 8.300 nan 0.000 0.587 38 K N 0.880 121.022 120.400 -0.429 0.000 2.353 38 K HA 0.268 4.587 4.320 -0.001 0.000 0.195 38 K C 0.374 176.887 176.600 -0.145 0.000 1.031 38 K CA -0.165 55.981 56.287 -0.234 0.000 1.079 38 K CB 0.271 32.593 32.500 -0.296 0.000 0.857 38 K HN 0.292 nan 8.250 nan 0.000 0.535 39 L N 1.988 123.132 121.223 -0.131 0.000 2.540 39 L HA -0.075 4.265 4.340 -0.001 0.000 0.276 39 L C 1.238 178.069 176.870 -0.065 0.000 1.212 39 L CA 0.494 55.294 54.840 -0.066 0.000 0.893 39 L CB 0.408 42.429 42.059 -0.062 0.000 1.138 39 L HN 0.217 nan 8.230 nan 0.000 0.491 40 Q N 1.317 121.082 119.800 -0.059 0.000 2.548 40 Q HA 0.061 4.400 4.340 -0.001 0.000 0.230 40 Q C 0.652 176.626 176.000 -0.043 0.000 0.899 40 Q CA -0.250 55.513 55.803 -0.065 0.000 0.936 40 Q CB 0.297 28.981 28.738 -0.090 0.000 1.114 40 Q HN 0.602 nan 8.270 nan 0.000 0.606 41 N N 2.634 121.320 118.700 -0.024 0.000 2.374 41 N HA -0.051 4.688 4.740 -0.001 0.000 0.269 41 N C -2.057 173.453 175.510 0.001 0.000 1.310 41 N CA -0.656 52.391 53.050 -0.006 0.000 0.877 41 N CB 1.015 39.511 38.487 0.016 0.000 1.096 41 N HN -0.058 nan 8.380 nan 0.000 0.484 42 P HA -0.153 nan 4.420 nan 0.000 0.217 42 P C 1.381 178.688 177.300 0.011 0.000 1.151 42 P CA 1.226 64.315 63.100 -0.019 0.000 0.849 42 P CB 0.266 31.950 31.700 -0.028 0.000 0.787 43 I N -1.046 119.555 120.570 0.051 0.000 2.353 43 I HA -0.202 3.968 4.170 -0.001 0.000 0.248 43 I C 2.121 178.367 176.117 0.214 0.000 1.119 43 I CA 1.401 62.782 61.300 0.134 0.000 1.417 43 I CB -0.415 37.664 38.000 0.131 0.000 1.078 43 I HN -0.042 nan 8.210 nan 0.000 0.421 44 K N 0.451 120.928 120.400 0.129 0.000 2.103 44 K HA -0.145 4.175 4.320 -0.001 0.000 0.204 44 K C 2.138 178.811 176.600 0.121 0.000 1.052 44 K CA 1.066 57.433 56.287 0.133 0.000 0.945 44 K CB -0.073 32.467 32.500 0.067 0.000 0.722 44 K HN 0.395 nan 8.250 nan 0.000 0.443 45 Q N 0.436 120.272 119.800 0.059 0.000 2.016 45 Q HA -0.128 4.211 4.340 -0.001 0.000 0.200 45 Q C 2.251 178.266 176.000 0.025 0.000 0.978 45 Q CA 1.308 57.126 55.803 0.024 0.000 0.833 45 Q CB -0.297 28.431 28.738 -0.015 0.000 0.895 45 Q HN 0.124 nan 8.270 nan 0.000 0.427 46 V N -0.292 119.607 119.914 -0.025 0.000 2.392 46 V HA -0.241 3.878 4.120 -0.001 0.000 0.249 46 V C 1.260 177.247 176.094 -0.178 0.000 1.059 46 V CA 1.830 64.036 62.300 -0.156 0.000 1.051 46 V CB -0.299 31.347 31.823 -0.295 0.000 0.658 46 V HN 0.460 nan 8.190 nan 0.000 0.455 47 W N -0.368 120.934 121.300 0.005 0.000 2.525 47 W HA 0.262 4.921 4.660 -0.001 0.000 0.288 47 W C 2.258 178.813 176.519 0.060 0.000 1.200 47 W CA 0.838 58.216 57.345 0.055 0.000 1.349 47 W CB -0.173 29.333 29.460 0.076 0.000 1.102 47 W HN 0.307 nan 8.180 nan 0.000 0.558 48 G N -1.461 107.444 108.800 0.176 0.000 3.342 48 G HA2 0.141 4.100 3.960 -0.001 0.000 0.252 48 G HA3 0.141 4.100 3.960 -0.001 0.000 0.252 48 G C 0.066 174.803 174.900 -0.273 0.000 1.011 48 G CA -0.454 44.480 45.100 -0.277 0.000 0.869 48 G HN -0.065 nan 8.290 nan 0.000 0.514 49 M N 2.605 122.161 119.600 -0.074 0.000 2.200 49 M HA 0.344 4.823 4.480 -0.001 0.000 0.355 49 M C 1.286 177.546 176.300 -0.066 0.000 1.283 49 M CA 0.623 55.883 55.300 -0.066 0.000 1.124 49 M CB 1.156 33.775 32.600 0.030 0.000 1.625 49 M HN 0.071 nan 8.290 nan 0.000 0.463 50 T N 0.576 114.956 114.554 -0.290 0.000 3.041 50 T HA 0.336 4.685 4.350 -0.001 0.000 0.276 50 T C 0.031 174.101 174.700 -1.050 0.000 0.948 50 T CA -0.371 61.419 62.100 -0.517 0.000 0.885 50 T CB 0.472 69.250 68.868 -0.150 0.000 1.175 50 T HN 0.644 nan 8.240 nan 0.000 0.529 51 Q N 0.457 119.824 119.800 -0.721 0.000 2.345 51 Q HA 0.469 4.809 4.340 -0.001 0.000 0.275 51 Q C -0.308 175.565 176.000 -0.212 0.000 1.063 51 Q CA -0.351 55.181 55.803 -0.451 0.000 0.819 51 Q CB 2.687 31.360 28.738 -0.108 0.000 1.356 51 Q HN 0.345 nan 8.270 nan 0.000 0.418 52 E N 0.461 120.551 120.200 -0.183 0.000 2.364 52 E HA 0.077 4.426 4.350 -0.001 0.000 0.196 52 E C -0.421 175.731 176.600 -0.747 0.000 0.990 52 E CA 0.583 56.729 56.400 -0.423 0.000 0.886 52 E CB 0.601 29.893 29.700 -0.679 0.000 0.866 52 E HN 0.376 nan 8.360 nan 0.000 0.493 53 Y N 1.126 121.212 120.300 -0.356 0.000 2.549 53 Y HA 0.176 4.726 4.550 -0.001 0.000 0.339 53 Y C 0.299 175.696 175.900 -0.837 0.000 1.053 53 Y CA -1.929 55.807 58.100 -0.607 0.000 1.105 53 Y CB 0.709 38.421 38.460 -1.246 0.000 1.258 53 Y HN -0.091 nan 8.280 nan 0.000 0.478 54 D N -0.541 119.331 120.400 -0.880 0.000 2.393 54 D HA -0.007 4.632 4.640 -0.001 0.000 0.246 54 D C 0.597 176.448 176.300 -0.747 0.000 1.275 54 D CA -0.118 52.834 54.000 -1.747 0.000 0.979 54 D CB 0.343 40.549 40.800 -0.990 0.000 1.101 54 D HN 0.323 nan 8.370 nan 0.000 0.505 55 F N -1.142 118.560 119.950 -0.414 0.000 2.126 55 F HA -0.071 4.456 4.527 -0.001 0.000 0.299 55 F C 2.525 178.298 175.800 -0.044 0.000 1.096 55 F CA 1.170 59.143 58.000 -0.045 0.000 1.255 55 F CB -0.810 38.203 39.000 0.021 0.000 0.997 55 F HN 0.268 nan 8.300 nan 0.000 0.479 56 R N -0.378 120.201 120.500 0.133 0.000 2.092 56 R HA -0.197 4.143 4.340 -0.001 0.000 0.231 56 R C 2.114 178.490 176.300 0.128 0.000 1.119 56 R CA 1.248 57.405 56.100 0.095 0.000 0.970 56 R CB -1.402 28.964 30.300 0.110 0.000 0.864 56 R HN 0.372 nan 8.270 nan 0.000 0.440 57 Y N 1.034 121.335 120.300 0.002 0.000 2.145 57 Y HA -0.233 4.317 4.550 -0.001 0.000 0.286 57 Y C 1.947 177.892 175.900 0.074 0.000 1.145 57 Y CA 2.204 60.314 58.100 0.016 0.000 1.148 57 Y CB -0.294 38.086 38.460 -0.133 0.000 0.981 57 Y HN 0.198 nan 8.280 nan 0.000 0.507 58 Q N -0.355 119.650 119.800 0.340 0.000 2.061 58 Q HA -0.258 4.082 4.340 -0.001 0.000 0.204 58 Q C 2.340 178.444 176.000 0.174 0.000 0.984 58 Q CA 2.412 58.378 55.803 0.272 0.000 0.846 58 Q CB -0.292 28.709 28.738 0.438 0.000 0.902 58 Q HN 0.562 nan 8.270 nan 0.000 0.421 59 M N 0.396 120.070 119.600 0.123 0.000 2.117 59 M HA -0.164 4.316 4.480 -0.001 0.000 0.262 59 M C 1.277 177.507 176.300 -0.116 0.000 1.065 59 M CA 1.114 56.284 55.300 -0.216 0.000 1.114 59 M CB -0.128 31.889 32.600 -0.972 0.000 1.361 59 M HN 0.054 nan 8.290 nan 0.000 0.408 60 D N -0.674 119.746 120.400 0.034 0.000 2.310 60 D HA -0.113 4.527 4.640 -0.001 0.000 0.212 60 D C 1.243 177.556 176.300 0.022 0.000 0.965 60 D CA 1.205 55.288 54.000 0.138 0.000 0.879 60 D CB -0.242 40.598 40.800 0.068 0.000 0.921 60 D HN 0.456 nan 8.370 nan 0.000 0.510 61 H N -1.454 117.554 119.070 -0.102 0.000 2.551 61 H HA 0.335 4.891 4.556 -0.001 0.000 0.271 61 H C 1.577 176.887 175.328 -0.030 0.000 0.984 61 H CA 0.646 56.585 56.048 -0.182 0.000 1.164 61 H CB 0.805 30.238 29.762 -0.549 0.000 1.437 61 H HN 0.173 nan 8.280 nan 0.000 0.550 62 G N -0.498 108.457 108.800 0.258 0.000 2.231 62 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.206 62 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.206 62 G C 0.562 175.689 174.900 0.379 0.000 0.996 62 G CA -0.188 45.164 45.100 0.420 0.000 0.645 62 G HN 0.608 nan 8.290 nan 0.000 0.498 63 A N 0.414 123.314 122.820 0.132 0.000 2.488 63 A HA 0.665 4.984 4.320 -0.001 0.000 0.249 63 A C 1.315 178.955 177.584 0.093 0.000 1.083 63 A CA 0.675 52.709 52.037 -0.006 0.000 0.768 63 A CB 0.268 19.137 19.000 -0.219 0.000 1.017 63 A HN 0.299 nan 8.150 nan 0.000 0.496 64 R N 1.425 121.952 120.500 0.045 0.000 2.517 64 R HA 0.292 4.631 4.340 -0.001 0.000 0.265 64 R C -0.495 175.850 176.300 0.075 0.000 0.921 64 R CA 0.326 56.535 56.100 0.182 0.000 1.054 64 R CB 0.174 30.588 30.300 0.191 0.000 1.340 64 R HN 0.734 nan 8.270 nan 0.000 0.551 65 I N 1.270 121.682 120.570 -0.263 0.000 2.404 65 I HA 0.369 4.539 4.170 -0.001 0.000 0.293 65 I C -0.956 174.871 176.117 -0.482 0.000 0.992 65 I CA -0.721 60.462 61.300 -0.194 0.000 1.149 65 I CB 1.369 39.241 38.000 -0.214 0.000 1.315 65 I HN -0.266 nan 8.210 nan 0.000 0.446 66 F N 3.181 123.171 119.950 0.068 0.000 2.529 66 F HA 0.272 4.798 4.527 -0.001 0.000 0.320 66 F C 0.012 175.784 175.800 -0.047 0.000 1.118 66 F CA -0.956 57.049 58.000 0.008 0.000 0.915 66 F CB 1.442 40.391 39.000 -0.085 0.000 1.161 66 F HN 0.334 nan 8.300 nan 0.000 0.445 67 D N 3.949 124.413 120.400 0.106 0.000 2.441 67 D HA 0.275 4.915 4.640 -0.001 0.000 0.221 67 D C -0.759 175.542 176.300 0.002 0.000 1.156 67 D CA -0.117 53.935 54.000 0.087 0.000 0.896 67 D CB 0.254 41.150 40.800 0.158 0.000 1.028 67 D HN 0.159 nan 8.370 nan 0.000 0.509 68 I N 4.540 125.070 120.570 -0.067 0.000 2.321 68 I HA 0.329 4.498 4.170 -0.001 0.000 0.291 68 I C 0.231 176.311 176.117 -0.062 0.000 0.998 68 I CA -0.713 60.519 61.300 -0.112 0.000 1.227 68 I CB 0.803 38.650 38.000 -0.254 0.000 1.368 68 I HN 0.193 nan 8.210 nan 0.000 0.466 69 R N 4.925 125.408 120.500 -0.030 0.000 2.310 69 R HA 0.717 5.057 4.340 -0.001 0.000 0.324 69 R C 0.087 176.411 176.300 0.040 0.000 0.955 69 R CA -0.541 55.547 56.100 -0.021 0.000 0.830 69 R CB 1.885 32.170 30.300 -0.024 0.000 1.154 69 R HN 0.817 nan 8.270 nan 0.000 0.458 70 G N 1.071 109.911 108.800 0.067 0.000 2.816 70 G HA2 0.668 4.628 3.960 -0.001 0.000 0.288 70 G HA3 0.668 4.628 3.960 -0.001 0.000 0.288 70 G C -1.170 173.824 174.900 0.157 0.000 1.334 70 G CA -0.619 44.563 45.100 0.137 0.000 0.978 70 G HN 0.352 nan 8.290 nan 0.000 0.493 71 R N -0.118 120.448 120.500 0.110 0.000 2.621 71 R HA 0.464 4.803 4.340 -0.001 0.000 0.284 71 R C -1.537 174.800 176.300 0.061 0.000 0.998 71 R CA -0.770 55.342 56.100 0.020 0.000 0.895 71 R CB 2.013 32.099 30.300 -0.357 0.000 1.195 71 R HN 0.452 nan 8.270 nan 0.000 0.450 72 L N 3.788 125.082 121.223 0.119 0.000 2.367 72 L HA 0.336 4.675 4.340 -0.001 0.000 0.275 72 L C -0.107 176.766 176.870 0.005 0.000 1.129 72 L CA 0.591 55.455 54.840 0.040 0.000 0.839 72 L CB 1.324 43.431 42.059 0.080 0.000 1.133 72 L HN 0.839 nan 8.230 nan 0.000 0.453 73 T N 0.058 114.610 114.554 -0.003 0.000 2.922 73 T HA 0.322 4.672 4.350 -0.001 0.000 0.281 73 T C 0.734 175.433 174.700 -0.002 0.000 1.005 73 T CA -0.029 62.065 62.100 -0.010 0.000 0.982 73 T CB 0.953 69.811 68.868 -0.016 0.000 1.158 73 T HN 0.708 nan 8.240 nan 0.000 0.566 74 D N -0.413 119.984 120.400 -0.005 0.000 2.348 74 D HA -0.093 4.547 4.640 -0.001 0.000 0.216 74 D C 0.482 176.785 176.300 0.005 0.000 0.970 74 D CA 0.480 54.479 54.000 -0.001 0.000 0.889 74 D CB -0.215 40.583 40.800 -0.004 0.000 0.912 74 D HN 0.528 nan 8.370 nan 0.000 0.524 75 D N 0.760 121.166 120.400 0.010 0.000 2.340 75 D HA -0.034 4.606 4.640 -0.001 0.000 0.220 75 D C 0.128 176.446 176.300 0.031 0.000 1.039 75 D CA -0.005 54.008 54.000 0.021 0.000 0.866 75 D CB -0.116 40.702 40.800 0.030 0.000 0.913 75 D HN 0.119 nan 8.370 nan 0.000 0.523 76 N N 0.847 119.564 118.700 0.028 0.000 2.780 76 N HA -0.128 4.611 4.740 -0.001 0.000 0.248 76 N C -0.256 175.299 175.510 0.074 0.000 1.102 76 N CA 1.168 54.238 53.050 0.033 0.000 0.697 76 N CB -1.828 36.672 38.487 0.021 0.000 1.028 76 N HN 0.393 nan 8.380 nan 0.000 0.554 77 T N -2.691 111.917 114.554 0.091 0.000 2.907 77 T HA 0.829 5.179 4.350 -0.001 0.000 0.290 77 T C 0.149 174.900 174.700 0.084 0.000 1.066 77 T CA -0.828 61.380 62.100 0.179 0.000 1.012 77 T CB 2.494 71.477 68.868 0.192 0.000 1.184 77 T HN 0.114 nan 8.240 nan 0.000 0.522 78 I N 1.874 122.473 120.570 0.047 0.000 2.436 78 I HA 0.538 4.707 4.170 -0.001 0.000 0.289 78 I C -0.230 175.893 176.117 0.010 0.000 1.010 78 I CA -1.265 59.971 61.300 -0.107 0.000 1.098 78 I CB 1.986 39.730 38.000 -0.426 0.000 1.266 78 I HN 0.714 nan 8.210 nan 0.000 0.434 79 V N 4.847 124.811 119.914 0.084 0.000 2.881 79 V HA 0.597 4.717 4.120 -0.001 0.000 0.316 79 V C -0.275 175.979 176.094 0.266 0.000 1.070 79 V CA -0.966 61.462 62.300 0.214 0.000 0.976 79 V CB 1.924 33.890 31.823 0.238 0.000 1.038 79 V HN 0.490 nan 8.190 nan 0.000 0.446 80 L N 2.660 124.056 121.223 0.288 0.000 2.349 80 L HA 0.591 4.930 4.340 -0.001 0.000 0.275 80 L C -0.271 176.752 176.870 0.256 0.000 1.115 80 L CA -0.017 54.950 54.840 0.212 0.000 0.820 80 L CB 0.504 42.637 42.059 0.122 0.000 1.135 80 L HN 0.786 nan 8.230 nan 0.000 0.445 81 H N -0.201 118.885 119.070 0.026 0.000 2.949 81 H HA 0.473 5.028 4.556 -0.001 0.000 0.356 81 H C -1.194 174.139 175.328 0.007 0.000 1.212 81 H CA -0.663 55.379 56.048 -0.010 0.000 1.136 81 H CB 1.851 31.594 29.762 -0.031 0.000 1.869 81 H HN 0.515 nan 8.280 nan 0.000 0.556 82 H N 0.794 119.842 119.070 -0.037 0.000 3.036 82 H HA 0.450 5.006 4.556 -0.001 0.000 0.295 82 H C 0.617 175.912 175.328 -0.055 0.000 1.124 82 H CA 0.331 56.347 56.048 -0.053 0.000 1.507 82 H CB -0.115 29.599 29.762 -0.080 0.000 1.591 82 H HN 0.980 nan 8.280 nan 0.000 0.510 83 G N 5.132 113.751 108.800 -0.301 0.000 2.550 83 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.277 83 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.277 83 G C -1.474 173.255 174.900 -0.285 0.000 1.190 83 G CA -0.021 44.922 45.100 -0.262 0.000 0.971 83 G HN 0.598 nan 8.290 nan 0.000 0.559 84 P HA 0.224 nan 4.420 nan 0.000 0.249 84 P C 0.420 177.460 177.300 -0.432 0.000 1.229 84 P CA 0.377 62.952 63.100 -0.876 0.000 0.788 84 P CB 0.120 31.466 31.700 -0.590 0.000 1.072 85 L N 1.004 122.014 121.223 -0.356 0.000 2.281 85 L HA 0.208 4.547 4.340 -0.001 0.000 0.285 85 L C 0.388 176.797 176.870 -0.768 0.000 1.074 85 L CA -0.969 53.629 54.840 -0.403 0.000 0.817 85 L CB -0.705 41.230 42.059 -0.207 0.000 1.168 85 L HN 0.015 nan 8.230 nan 0.000 0.434 86 Y N 4.069 123.759 120.300 -1.016 0.000 2.442 86 Y HA 0.120 4.669 4.550 -0.001 0.000 0.330 86 Y C 0.843 176.234 175.900 -0.848 0.000 1.129 86 Y CA -0.250 57.199 58.100 -1.086 0.000 1.365 86 Y CB 0.753 38.766 38.460 -0.746 0.000 1.233 86 Y HN 0.526 nan 8.280 nan 0.000 0.529 87 L N 7.208 127.910 121.223 -0.868 0.000 2.591 87 L HA 0.009 4.349 4.340 -0.001 0.000 0.228 87 L C -0.123 176.257 176.870 -0.817 0.000 1.133 87 L CA 0.144 54.560 54.840 -0.706 0.000 0.880 87 L CB -0.632 41.197 42.059 -0.383 0.000 1.033 87 L HN 0.890 nan 8.230 nan 0.000 0.450 88 Y N -1.957 117.443 120.300 -1.500 0.000 4.177 88 Y HA -0.222 4.328 4.550 -0.001 0.000 0.227 88 Y C -0.095 175.524 175.900 -0.468 0.000 1.154 88 Y CA -0.217 57.237 58.100 -1.076 0.000 1.887 88 Y CB -2.059 36.070 38.460 -0.552 0.000 1.594 88 Y HN 0.021 nan 8.280 nan 0.000 0.668 89 V N -0.349 119.396 119.914 -0.282 0.000 2.841 89 V HA 0.715 4.835 4.120 -0.001 0.000 0.310 89 V C 0.158 176.374 176.094 0.203 0.000 1.090 89 V CA -0.333 61.975 62.300 0.013 0.000 0.930 89 V CB 2.370 34.151 31.823 -0.071 0.000 1.014 89 V HN 0.251 nan 8.190 nan 0.000 0.425 90 T N 0.810 115.544 114.554 0.298 0.000 2.940 90 T HA 0.547 4.896 4.350 -0.001 0.000 0.288 90 T C 0.642 175.523 174.700 0.302 0.000 1.045 90 T CA -0.522 61.764 62.100 0.310 0.000 1.018 90 T CB 1.695 70.760 68.868 0.330 0.000 1.151 90 T HN 0.390 nan 8.240 nan 0.000 0.529 91 L N 0.551 121.898 121.223 0.206 0.000 2.056 91 L HA 0.077 4.417 4.340 -0.001 0.000 0.207 91 L C 2.411 179.470 176.870 0.315 0.000 1.078 91 L CA 1.931 56.857 54.840 0.144 0.000 0.749 91 L CB -1.376 40.563 42.059 -0.200 0.000 0.901 91 L HN 0.925 nan 8.230 nan 0.000 0.433 92 H N -0.945 118.379 119.070 0.423 0.000 2.387 92 H HA -0.182 4.374 4.556 -0.001 0.000 0.299 92 H C 2.152 177.631 175.328 0.253 0.000 1.090 92 H CA 1.403 57.676 56.048 0.376 0.000 1.332 92 H CB 0.246 30.186 29.762 0.297 0.000 1.386 92 H HN 0.522 nan 8.280 nan 0.000 0.516 93 E N 0.237 120.676 120.200 0.398 0.000 2.051 93 E HA -0.216 4.134 4.350 -0.001 0.000 0.192 93 E C 1.820 178.595 176.600 0.292 0.000 0.991 93 E CA 1.107 57.712 56.400 0.342 0.000 0.799 93 E CB -0.110 29.828 29.700 0.397 0.000 0.748 93 E HN 0.422 nan 8.360 nan 0.000 0.449 94 F N 1.211 121.224 119.950 0.106 0.000 2.102 94 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 94 F C 1.948 177.623 175.800 -0.209 0.000 1.105 94 F CA 1.501 59.298 58.000 -0.339 0.000 1.239 94 F CB -0.261 38.396 39.000 -0.572 0.000 0.991 94 F HN -0.000 nan 8.300 nan 0.000 0.474 95 I N 0.596 121.111 120.570 -0.092 0.000 2.208 95 I HA -0.359 3.811 4.170 -0.001 0.000 0.245 95 I C 2.040 178.045 176.117 -0.187 0.000 1.097 95 I CA 1.347 62.559 61.300 -0.146 0.000 1.363 95 I CB -0.678 37.462 38.000 0.233 0.000 1.051 95 I HN 0.207 nan 8.210 nan 0.000 0.413 96 N N 0.511 119.186 118.700 -0.040 0.000 2.166 96 N HA -0.164 4.575 4.740 -0.001 0.000 0.186 96 N C 1.785 177.240 175.510 -0.092 0.000 1.019 96 N CA 1.088 54.118 53.050 -0.033 0.000 0.856 96 N CB -0.245 38.267 38.487 0.042 0.000 0.993 96 N HN 0.322 nan 8.380 nan 0.000 0.426 97 E N 0.863 120.978 120.200 -0.141 0.000 2.106 97 E HA -0.007 4.343 4.350 -0.001 0.000 0.192 97 E C 1.832 178.288 176.600 -0.240 0.000 0.984 97 E CA 0.587 56.909 56.400 -0.129 0.000 0.806 97 E CB -0.229 29.441 29.700 -0.050 0.000 0.750 97 E HN 0.318 nan 8.360 nan 0.000 0.458 98 A N 1.376 123.890 122.820 -0.510 0.000 1.930 98 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 98 A C 2.083 179.552 177.584 -0.192 0.000 1.175 98 A CA 1.374 53.129 52.037 -0.470 0.000 0.627 98 A CB -0.262 18.268 19.000 -0.784 0.000 0.815 98 A HN 0.102 nan 8.150 nan 0.000 0.443 99 K N -0.641 119.645 120.400 -0.190 0.000 2.057 99 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 99 K C 2.343 178.901 176.600 -0.070 0.000 1.049 99 K CA 1.427 57.642 56.287 -0.121 0.000 0.931 99 K CB -0.140 32.298 32.500 -0.103 0.000 0.714 99 K HN 0.406 nan 8.250 nan 0.000 0.440 100 Q N 0.008 119.782 119.800 -0.044 0.000 2.050 100 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 100 Q C 2.027 178.031 176.000 0.006 0.000 0.980 100 Q CA 1.346 57.141 55.803 -0.014 0.000 0.840 100 Q CB -0.406 28.339 28.738 0.012 0.000 0.898 100 Q HN 0.293 nan 8.270 nan 0.000 0.424 101 F N 1.207 121.099 119.950 -0.098 0.000 2.126 101 F HA -0.171 4.356 4.527 -0.001 0.000 0.299 101 F C 2.013 177.767 175.800 -0.076 0.000 1.096 101 F CA 1.098 59.053 58.000 -0.075 0.000 1.255 101 F CB -0.210 38.739 39.000 -0.084 0.000 0.997 101 F HN -0.024 nan 8.300 nan 0.000 0.479 102 L N 0.091 121.266 121.223 -0.079 0.000 2.141 102 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 102 L C 2.526 179.286 176.870 -0.184 0.000 1.094 102 L CA 1.464 56.210 54.840 -0.156 0.000 0.763 102 L CB -0.671 41.345 42.059 -0.072 0.000 0.908 102 L HN 0.135 nan 8.230 nan 0.000 0.437 103 K N 0.141 120.455 120.400 -0.143 0.000 2.062 103 K HA -0.169 4.150 4.320 -0.001 0.000 0.205 103 K C 1.513 178.022 176.600 -0.151 0.000 1.051 103 K CA 1.560 57.774 56.287 -0.122 0.000 0.941 103 K CB 0.092 32.541 32.500 -0.085 0.000 0.719 103 K HN 0.204 nan 8.250 nan 0.000 0.440 104 D N 0.644 120.931 120.400 -0.188 0.000 2.183 104 D HA -0.068 4.571 4.640 -0.001 0.000 0.203 104 D C 0.063 176.197 176.300 -0.277 0.000 0.969 104 D CA 0.876 54.756 54.000 -0.200 0.000 0.842 104 D CB 0.059 40.751 40.800 -0.179 0.000 0.957 104 D HN 0.204 nan 8.370 nan 0.000 0.484 105 N N 0.929 119.372 118.700 -0.429 0.000 2.790 105 N HA 0.113 4.853 4.740 -0.001 0.000 0.256 105 N C -2.117 173.191 175.510 -0.336 0.000 1.409 105 N CA -0.914 51.873 53.050 -0.439 0.000 0.799 105 N CB 2.174 40.216 38.487 -0.741 0.000 1.170 105 N HN 0.044 nan 8.380 nan 0.000 0.507 106 P HA -0.126 nan 4.420 nan 0.000 0.228 106 P C 1.192 178.415 177.300 -0.128 0.000 1.151 106 P CA 1.021 64.031 63.100 -0.151 0.000 0.770 106 P CB 0.331 31.962 31.700 -0.114 0.000 0.786 107 S N -2.143 113.472 115.700 -0.141 0.000 2.489 107 S HA -0.006 4.463 4.470 -0.001 0.000 0.228 107 S C 0.973 175.490 174.600 -0.138 0.000 0.995 107 S CA 0.114 58.241 58.200 -0.121 0.000 0.934 107 S CB -0.457 62.674 63.200 -0.116 0.000 0.771 107 S HN 0.068 nan 8.310 nan 0.000 0.522 108 E N 1.065 121.172 120.200 -0.155 0.000 2.292 108 E HA 0.543 4.893 4.350 -0.001 0.000 0.258 108 E C -0.408 176.158 176.600 -0.056 0.000 1.115 108 E CA -0.194 56.128 56.400 -0.130 0.000 0.929 108 E CB 1.034 30.716 29.700 -0.030 0.000 1.161 108 E HN 0.185 nan 8.360 nan 0.000 0.453 109 T N 0.036 114.575 114.554 -0.025 0.000 2.903 109 T HA 0.548 4.897 4.350 -0.001 0.000 0.299 109 T C -1.257 173.498 174.700 0.092 0.000 1.093 109 T CA -0.700 61.416 62.100 0.026 0.000 1.002 109 T CB 0.715 69.595 68.868 0.019 0.000 1.127 109 T HN 0.173 nan 8.240 nan 0.000 0.488 110 I N 4.295 124.939 120.570 0.122 0.000 2.418 110 I HA 0.450 4.620 4.170 -0.001 0.000 0.287 110 I C -0.361 175.900 176.117 0.240 0.000 1.008 110 I CA -0.797 60.625 61.300 0.203 0.000 1.104 110 I CB 1.590 39.673 38.000 0.140 0.000 1.264 110 I HN 0.655 nan 8.210 nan 0.000 0.438 111 I N 6.603 127.332 120.570 0.265 0.000 2.315 111 I HA 0.364 4.533 4.170 -0.001 0.000 0.291 111 I C 0.149 176.483 176.117 0.363 0.000 1.006 111 I CA -0.208 61.252 61.300 0.266 0.000 1.265 111 I CB 1.329 39.377 38.000 0.080 0.000 1.387 111 I HN 0.448 nan 8.210 nan 0.000 0.475 112 M N 6.553 126.391 119.600 0.397 0.000 2.072 112 M HA 0.305 4.785 4.480 -0.001 0.000 0.331 112 M C -0.410 176.051 176.300 0.268 0.000 1.004 112 M CA -0.237 55.273 55.300 0.351 0.000 0.952 112 M CB 1.260 34.134 32.600 0.457 0.000 1.511 112 M HN 0.588 nan 8.290 nan 0.000 0.422 113 S N 5.443 121.258 115.700 0.191 0.000 2.523 113 S HA 0.515 4.984 4.470 -0.001 0.000 0.275 113 S C -0.879 173.752 174.600 0.052 0.000 1.281 113 S CA -0.603 57.690 58.200 0.155 0.000 1.050 113 S CB 0.537 63.844 63.200 0.178 0.000 0.937 113 S HN 0.829 nan 8.310 nan 0.000 0.492 114 L N 5.092 126.336 121.223 0.035 0.000 2.376 114 L HA 0.601 4.940 4.340 -0.001 0.000 0.275 114 L C -0.603 176.292 176.870 0.042 0.000 0.987 114 L CA -0.508 54.323 54.840 -0.016 0.000 0.828 114 L CB 1.637 43.604 42.059 -0.153 0.000 1.249 114 L HN 0.725 nan 8.230 nan 0.000 0.409 115 K N 4.053 124.426 120.400 -0.044 0.000 2.426 115 K HA 0.356 4.676 4.320 -0.001 0.000 0.251 115 K C -1.033 175.395 176.600 -0.286 0.000 0.941 115 K CA -0.842 55.349 56.287 -0.160 0.000 0.808 115 K CB 2.343 34.700 32.500 -0.239 0.000 1.265 115 K HN 0.442 nan 8.250 nan 0.000 0.432 116 K N 2.570 122.623 120.400 -0.579 0.000 2.316 116 K HA 0.002 4.321 4.320 -0.001 0.000 0.289 116 K C 0.242 176.607 176.600 -0.393 0.000 1.070 116 K CA 0.114 55.891 56.287 -0.850 0.000 0.928 116 K CB 1.079 32.913 32.500 -1.111 0.000 1.039 116 K HN 0.574 nan 8.250 nan 0.000 0.480 117 E N 3.810 123.873 120.200 -0.228 0.000 2.307 117 E HA 0.012 4.362 4.350 -0.001 0.000 0.195 117 E C -1.097 175.501 176.600 -0.003 0.000 0.975 117 E CA 0.685 57.025 56.400 -0.101 0.000 0.878 117 E CB 0.189 29.882 29.700 -0.012 0.000 0.845 117 E HN 0.564 nan 8.360 nan 0.000 0.488 118 Y N 0.054 120.212 120.300 -0.237 0.000 2.581 118 Y HA 0.248 4.798 4.550 -0.001 0.000 0.337 118 Y C -1.116 174.655 175.900 -0.215 0.000 1.108 118 Y CA -1.570 56.396 58.100 -0.223 0.000 1.033 118 Y CB 1.208 39.503 38.460 -0.275 0.000 1.318 118 Y HN -0.088 nan 8.280 nan 0.000 0.459 119 E N 2.896 122.707 120.200 -0.649 0.000 2.568 119 E HA -0.050 4.299 4.350 -0.001 0.000 0.262 119 E C -0.769 175.696 176.600 -0.225 0.000 0.961 119 E CA -0.116 56.017 56.400 -0.445 0.000 0.945 119 E CB 0.440 29.804 29.700 -0.560 0.000 0.924 119 E HN 0.478 nan 8.360 nan 0.000 0.467 120 D N 3.802 124.123 120.400 -0.130 0.000 2.449 120 D HA -0.021 4.619 4.640 -0.001 0.000 0.236 120 D C 0.385 176.656 176.300 -0.048 0.000 1.149 120 D CA 0.672 54.642 54.000 -0.049 0.000 0.878 120 D CB 0.447 41.236 40.800 -0.019 0.000 1.198 120 D HN 0.443 nan 8.370 nan 0.000 0.446 121 M N 1.266 120.854 119.600 -0.020 0.000 2.228 121 M HA 0.071 4.551 4.480 -0.001 0.000 0.326 121 M C 0.774 177.065 176.300 -0.016 0.000 1.122 121 M CA -0.325 54.967 55.300 -0.012 0.000 1.161 121 M CB 0.670 33.265 32.600 -0.008 0.000 1.437 121 M HN -0.081 nan 8.290 nan 0.000 0.465 122 K N 1.000 121.391 120.400 -0.014 0.000 2.270 122 K HA 0.318 4.637 4.320 -0.001 0.000 0.276 122 K C 0.831 177.426 176.600 -0.009 0.000 1.023 122 K CA 0.553 56.832 56.287 -0.014 0.000 0.955 122 K CB 0.615 33.107 32.500 -0.013 0.000 0.975 122 K HN 0.986 nan 8.250 nan 0.000 0.471 123 G N 0.349 109.144 108.800 -0.008 0.000 2.213 123 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.226 123 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.226 123 G C 0.283 175.182 174.900 -0.002 0.000 0.992 123 G CA 0.008 45.105 45.100 -0.004 0.000 0.632 123 G HN 0.831 nan 8.290 nan 0.000 0.511 124 A N 0.400 123.218 122.820 -0.002 0.000 2.462 124 A HA 0.612 4.932 4.320 -0.001 0.000 0.243 124 A C 1.090 178.675 177.584 0.001 0.000 1.076 124 A CA 1.094 53.132 52.037 0.001 0.000 0.773 124 A CB 0.232 19.234 19.000 0.003 0.000 1.010 124 A HN 0.466 nan 8.150 nan 0.000 0.493 125 E N 1.368 121.570 120.200 0.002 0.000 2.216 125 E HA 0.073 4.422 4.350 -0.001 0.000 0.192 125 E C 1.128 177.730 176.600 0.003 0.000 0.988 125 E CA 0.793 57.194 56.400 0.002 0.000 0.834 125 E CB 0.184 29.885 29.700 0.002 0.000 0.772 125 E HN 0.808 nan 8.360 nan 0.000 0.479 126 G N 0.300 109.103 108.800 0.005 0.000 3.247 126 G HA2 0.365 4.325 3.960 -0.001 0.000 0.226 126 G HA3 0.365 4.325 3.960 -0.001 0.000 0.226 126 G C -0.621 174.288 174.900 0.014 0.000 1.220 126 G CA -0.154 44.951 45.100 0.008 0.000 0.875 126 G HN 0.168 nan 8.290 nan 0.000 0.606 127 S N -1.365 114.348 115.700 0.023 0.000 2.747 127 S HA 0.506 4.975 4.470 -0.001 0.000 0.300 127 S C 0.922 175.557 174.600 0.057 0.000 1.121 127 S CA -0.366 57.863 58.200 0.047 0.000 0.995 127 S CB 1.533 64.767 63.200 0.057 0.000 1.113 127 S HN 0.588 nan 8.310 nan 0.000 0.547 128 F N 2.041 121.943 119.950 -0.080 0.000 2.095 128 F HA -0.122 4.405 4.527 -0.001 0.000 0.298 128 F C 2.706 178.393 175.800 -0.187 0.000 1.104 128 F CA 2.410 60.324 58.000 -0.143 0.000 1.232 128 F CB -0.698 38.188 39.000 -0.189 0.000 0.987 128 F HN 0.756 nan 8.300 nan 0.000 0.475 129 S N -0.378 115.376 115.700 0.089 0.000 2.355 129 S HA -0.208 4.262 4.470 -0.001 0.000 0.222 129 S C 2.267 176.876 174.600 0.016 0.000 1.031 129 S CA 1.261 59.464 58.200 0.005 0.000 0.993 129 S CB -1.356 61.979 63.200 0.224 0.000 0.859 129 S HN 0.551 nan 8.310 nan 0.000 0.453 130 S N 1.457 117.175 115.700 0.029 0.000 2.402 130 S HA -0.105 4.365 4.470 -0.001 0.000 0.229 130 S C 1.868 176.465 174.600 -0.006 0.000 1.021 130 S CA 1.507 59.719 58.200 0.020 0.000 0.974 130 S CB -1.483 61.732 63.200 0.024 0.000 0.800 130 S HN 0.593 nan 8.310 nan 0.000 0.484 131 T N 1.480 116.015 114.554 -0.032 0.000 2.857 131 T HA 0.095 4.444 4.350 -0.001 0.000 0.266 131 T C 1.265 175.977 174.700 0.020 0.000 1.048 131 T CA 1.150 63.238 62.100 -0.020 0.000 1.139 131 T CB -0.521 68.321 68.868 -0.044 0.000 0.874 131 T HN 0.491 nan 8.240 nan 0.000 0.455 132 F N 2.397 122.194 119.950 -0.255 0.000 2.134 132 F HA -0.047 4.480 4.527 -0.001 0.000 0.299 132 F C 2.125 177.905 175.800 -0.032 0.000 1.097 132 F CA 1.248 59.090 58.000 -0.263 0.000 1.264 132 F CB -0.324 38.281 39.000 -0.658 0.000 1.001 132 F HN 0.179 nan 8.300 nan 0.000 0.479 133 E N 0.126 120.196 120.200 -0.217 0.000 2.072 133 E HA -0.229 4.121 4.350 -0.001 0.000 0.191 133 E C 2.140 178.685 176.600 -0.091 0.000 0.985 133 E CA 1.330 57.620 56.400 -0.183 0.000 0.801 133 E CB -0.273 29.415 29.700 -0.020 0.000 0.750 133 E HN 0.406 nan 8.360 nan 0.000 0.452 134 K N 0.551 120.919 120.400 -0.053 0.000 2.103 134 K HA -0.056 4.264 4.320 -0.001 0.000 0.204 134 K C 1.402 177.964 176.600 -0.064 0.000 1.052 134 K CA 1.062 57.327 56.287 -0.037 0.000 0.945 134 K CB 0.262 32.750 32.500 -0.019 0.000 0.722 134 K HN -0.020 nan 8.250 nan 0.000 0.443 135 N N -0.979 117.675 118.700 -0.077 0.000 2.254 135 N HA 0.037 4.777 4.740 -0.001 0.000 0.190 135 N C 0.268 175.539 175.510 -0.398 0.000 1.107 135 N CA 0.531 53.457 53.050 -0.207 0.000 0.869 135 N CB 0.554 38.889 38.487 -0.253 0.000 0.983 135 N HN 0.238 nan 8.380 nan 0.000 0.487 136 Y N -1.744 118.428 120.300 -0.213 0.000 3.012 136 Y HA 0.216 4.765 4.550 -0.001 0.000 0.236 136 Y C 1.543 177.282 175.900 -0.269 0.000 1.017 136 Y CA -0.595 57.388 58.100 -0.196 0.000 1.364 136 Y CB -0.478 37.794 38.460 -0.313 0.000 1.491 136 Y HN -0.188 nan 8.280 nan 0.000 0.435 137 F N 1.615 121.098 119.950 -0.778 0.000 2.202 137 F HA -0.189 4.337 4.527 -0.001 0.000 0.301 137 F C 2.326 178.002 175.800 -0.207 0.000 1.082 137 F CA 1.409 58.927 58.000 -0.803 0.000 1.313 137 F CB -0.402 38.063 39.000 -0.892 0.000 1.024 137 F HN -0.066 nan 8.300 nan 0.000 0.495 138 V N -2.067 117.782 119.914 -0.108 0.000 2.568 138 V HA -0.230 3.890 4.120 -0.001 0.000 0.253 138 V C 1.100 177.155 176.094 -0.067 0.000 1.072 138 V CA 1.390 63.637 62.300 -0.088 0.000 1.084 138 V CB -1.125 30.673 31.823 -0.042 0.000 0.676 138 V HN 0.248 nan 8.190 nan 0.000 0.469 139 D N 1.799 122.212 120.400 0.020 0.000 2.533 139 D HA 0.031 4.671 4.640 -0.001 0.000 0.236 139 D C -1.504 174.813 176.300 0.029 0.000 1.137 139 D CA -1.162 52.877 54.000 0.066 0.000 0.867 139 D CB 1.689 42.594 40.800 0.175 0.000 1.170 139 D HN 0.185 nan 8.370 nan 0.000 0.474 140 P HA -0.120 nan 4.420 nan 0.000 0.223 140 P C 1.432 178.694 177.300 -0.064 0.000 1.144 140 P CA 0.339 63.411 63.100 -0.047 0.000 0.783 140 P CB 0.153 31.827 31.700 -0.043 0.000 0.771 141 I N -1.907 118.608 120.570 -0.092 0.000 2.454 141 I HA -0.104 4.065 4.170 -0.001 0.000 0.254 141 I C 0.466 176.426 176.117 -0.260 0.000 1.156 141 I CA 0.692 61.874 61.300 -0.196 0.000 1.433 141 I CB -0.508 37.319 38.000 -0.289 0.000 1.082 141 I HN -0.267 nan 8.210 nan 0.000 0.432 142 F N 0.894 120.779 119.950 -0.109 0.000 2.420 142 F HA 0.282 4.808 4.527 -0.001 0.000 0.352 142 F C 0.242 175.944 175.800 -0.164 0.000 1.108 142 F CA -0.796 57.124 58.000 -0.132 0.000 1.162 142 F CB 0.484 39.256 39.000 -0.380 0.000 1.118 142 F HN -0.189 nan 8.300 nan 0.000 0.510 143 L N 5.515 126.831 121.223 0.155 0.000 2.499 143 L HA 0.107 4.447 4.340 -0.001 0.000 0.273 143 L C 0.710 177.653 176.870 0.122 0.000 1.195 143 L CA 0.307 55.212 54.840 0.107 0.000 0.882 143 L CB 0.337 42.473 42.059 0.129 0.000 1.133 143 L HN 0.471 nan 8.230 nan 0.000 0.483 144 K N 2.620 123.058 120.400 0.063 0.000 2.373 144 K HA 0.198 4.517 4.320 -0.001 0.000 0.202 144 K C 0.232 176.902 176.600 0.117 0.000 1.025 144 K CA 0.363 56.707 56.287 0.095 0.000 1.115 144 K CB -0.155 32.358 32.500 0.021 0.000 0.858 144 K HN 0.826 nan 8.250 nan 0.000 0.525 145 T N -2.195 112.412 114.554 0.089 0.000 2.948 145 T HA 0.541 4.891 4.350 -0.001 0.000 0.285 145 T C 0.375 175.103 174.700 0.047 0.000 1.019 145 T CA -0.718 61.421 62.100 0.064 0.000 1.013 145 T CB 2.376 71.269 68.868 0.042 0.000 1.117 145 T HN -0.042 nan 8.240 nan 0.000 0.533 146 E N -0.396 119.821 120.200 0.028 0.000 3.530 146 E HA 0.627 4.977 4.350 -0.001 0.000 0.175 146 E C 0.696 177.288 176.600 -0.013 0.000 0.861 146 E CA -0.792 55.602 56.400 -0.009 0.000 1.136 146 E CB 0.206 29.921 29.700 0.025 0.000 1.859 146 E HN 1.096 nan 8.360 nan 0.000 0.369 147 G N 1.545 110.352 108.800 0.011 0.000 2.598 147 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.244 147 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.244 147 G C -0.355 174.575 174.900 0.050 0.000 1.302 147 G CA 0.145 45.266 45.100 0.035 0.000 0.903 147 G HN 0.559 nan 8.290 nan 0.000 0.575 148 N N 0.652 119.398 118.700 0.077 0.000 2.895 148 N HA 0.274 5.013 4.740 -0.001 0.000 0.277 148 N C 0.930 176.515 175.510 0.125 0.000 1.185 148 N CA -0.472 52.655 53.050 0.128 0.000 1.106 148 N CB -0.459 38.089 38.487 0.101 0.000 1.422 148 N HN 0.488 nan 8.380 nan 0.000 0.521 149 I N 2.344 122.973 120.570 0.098 0.000 2.996 149 I HA -0.218 3.952 4.170 -0.001 0.000 0.310 149 I C 0.585 176.793 176.117 0.152 0.000 1.225 149 I CA 0.924 62.273 61.300 0.081 0.000 1.442 149 I CB 0.093 38.087 38.000 -0.010 0.000 1.334 149 I HN 0.278 nan 8.210 nan 0.000 0.550 150 K N 5.283 125.748 120.400 0.110 0.000 2.110 150 K HA 0.189 4.509 4.320 -0.001 0.000 0.263 150 K C 0.737 177.398 176.600 0.101 0.000 0.975 150 K CA -0.850 55.504 56.287 0.111 0.000 0.895 150 K CB 1.576 34.124 32.500 0.079 0.000 1.060 150 K HN 0.382 nan 8.250 nan 0.000 0.448 151 L N 2.925 124.209 121.223 0.101 0.000 2.042 151 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 151 L C 1.878 178.772 176.870 0.040 0.000 1.076 151 L CA 2.317 57.199 54.840 0.070 0.000 0.749 151 L CB -0.993 41.101 42.059 0.058 0.000 0.893 151 L HN 0.951 nan 8.230 nan 0.000 0.432 152 G N -1.048 107.775 108.800 0.038 0.000 2.469 152 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.219 152 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.219 152 G C 1.259 176.171 174.900 0.020 0.000 1.150 152 G CA 0.996 46.110 45.100 0.022 0.000 0.763 152 G HN 0.495 nan 8.290 nan 0.000 0.561 153 D N 0.522 120.941 120.400 0.031 0.000 2.317 153 D HA 0.124 4.763 4.640 -0.001 0.000 0.211 153 D C 2.544 178.862 176.300 0.030 0.000 0.966 153 D CA 0.863 54.880 54.000 0.028 0.000 0.876 153 D CB 0.047 40.868 40.800 0.034 0.000 0.927 153 D HN 0.369 nan 8.370 nan 0.000 0.519 154 A N 0.682 123.525 122.820 0.038 0.000 2.095 154 A HA 0.027 4.347 4.320 -0.001 0.000 0.212 154 A C 1.136 178.729 177.584 0.015 0.000 1.162 154 A CA -0.076 51.986 52.037 0.043 0.000 0.753 154 A CB -0.026 19.018 19.000 0.073 0.000 0.840 154 A HN 0.030 nan 8.150 nan 0.000 0.468 155 R N -0.420 120.078 120.500 -0.004 0.000 2.523 155 R HA 0.227 4.567 4.340 -0.001 0.000 0.281 155 R C 1.227 177.506 176.300 -0.036 0.000 0.969 155 R CA 0.817 56.899 56.100 -0.030 0.000 1.093 155 R CB -0.198 30.079 30.300 -0.038 0.000 0.917 155 R HN 0.736 nan 8.270 nan 0.000 0.408 156 G N 1.908 110.678 108.800 -0.050 0.000 2.162 156 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.260 156 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.260 156 G C -0.089 174.775 174.900 -0.060 0.000 0.976 156 G CA 0.606 45.668 45.100 -0.062 0.000 0.655 156 G HN 0.539 nan 8.290 nan 0.000 0.533 157 K N -0.877 119.498 120.400 -0.041 0.000 2.433 157 K HA 0.740 5.060 4.320 -0.001 0.000 0.252 157 K C -0.343 176.234 176.600 -0.038 0.000 1.015 157 K CA -1.127 55.127 56.287 -0.056 0.000 0.860 157 K CB 1.935 34.422 32.500 -0.022 0.000 1.359 157 K HN 0.086 nan 8.250 nan 0.000 0.452 158 I N 1.933 122.443 120.570 -0.100 0.000 2.336 158 I HA 0.190 4.360 4.170 -0.001 0.000 0.292 158 I C -0.600 175.641 176.117 0.206 0.000 0.991 158 I CA -0.972 60.313 61.300 -0.025 0.000 1.227 158 I CB 1.594 39.394 38.000 -0.333 0.000 1.366 158 I HN 0.129 nan 8.210 nan 0.000 0.466 159 V N 7.340 127.425 119.914 0.285 0.000 2.350 159 V HA 0.217 4.336 4.120 -0.001 0.000 0.276 159 V C 0.010 176.389 176.094 0.475 0.000 1.028 159 V CA -0.636 61.877 62.300 0.355 0.000 0.860 159 V CB 1.430 33.430 31.823 0.295 0.000 0.990 159 V HN 0.419 nan 8.190 nan 0.000 0.453 160 L N 6.187 127.742 121.223 0.554 0.000 2.380 160 L HA 0.471 4.810 4.340 -0.001 0.000 0.273 160 L C -0.481 176.660 176.870 0.452 0.000 1.138 160 L CA 0.143 55.294 54.840 0.519 0.000 0.832 160 L CB 1.118 43.487 42.059 0.517 0.000 1.124 160 L HN 0.636 nan 8.230 nan 0.000 0.454 161 L N 5.433 126.893 121.223 0.395 0.000 2.353 161 L HA 0.447 4.787 4.340 -0.001 0.000 0.270 161 L C -0.603 176.370 176.870 0.170 0.000 1.003 161 L CA -0.259 54.815 54.840 0.389 0.000 0.862 161 L CB 0.595 42.904 42.059 0.416 0.000 1.221 161 L HN 0.558 nan 8.230 nan 0.000 0.430 162 K N 4.749 125.169 120.400 0.032 0.000 2.322 162 K HA 0.336 4.656 4.320 -0.001 0.000 0.283 162 K C 0.135 176.550 176.600 -0.309 0.000 1.042 162 K CA -0.078 56.040 56.287 -0.281 0.000 0.958 162 K CB 0.912 33.057 32.500 -0.593 0.000 0.984 162 K HN 0.556 nan 8.250 nan 0.000 0.473 163 R N 2.551 122.875 120.500 -0.295 0.000 2.659 163 R HA 0.109 4.449 4.340 -0.001 0.000 0.418 163 R C -0.999 175.163 176.300 -0.230 0.000 1.076 163 R CA -0.357 55.560 56.100 -0.306 0.000 1.093 163 R CB 0.394 30.483 30.300 -0.351 0.000 1.400 163 R HN 0.590 nan 8.270 nan 0.000 0.583 164 Y N -1.995 118.188 120.300 -0.194 0.000 2.576 164 Y HA 0.666 5.215 4.550 -0.001 0.000 0.346 164 Y C -0.237 175.601 175.900 -0.103 0.000 1.018 164 Y CA -1.513 56.472 58.100 -0.191 0.000 1.050 164 Y CB 0.969 39.322 38.460 -0.178 0.000 1.280 164 Y HN -0.077 nan 8.280 nan 0.000 0.474 165 S N -0.322 115.410 115.700 0.054 0.000 2.722 165 S HA 0.729 5.199 4.470 -0.001 0.000 0.292 165 S C 0.760 175.449 174.600 0.148 0.000 1.135 165 S CA -0.361 57.853 58.200 0.023 0.000 1.003 165 S CB 0.943 64.143 63.200 -0.000 0.000 1.067 165 S HN 2.251 nan 8.310 nan 0.000 0.546 166 G N 0.001 108.854 108.800 0.089 0.000 2.175 166 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.244 166 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.244 166 G C 0.209 175.192 174.900 0.139 0.000 0.982 166 G CA 0.115 45.282 45.100 0.112 0.000 0.641 166 G HN 1.359 nan 8.290 nan 0.000 0.527 167 S N 0.027 115.811 115.700 0.140 0.000 2.558 167 S HA 0.304 4.773 4.470 -0.001 0.000 0.293 167 S C 1.081 175.727 174.600 0.077 0.000 1.292 167 S CA 0.806 59.087 58.200 0.136 0.000 1.063 167 S CB 0.414 63.620 63.200 0.010 0.000 0.831 167 S HN 0.385 nan 8.310 nan 0.000 0.499 168 N N 2.215 120.961 118.700 0.077 0.000 2.194 168 N HA 0.171 4.910 4.740 -0.001 0.000 0.231 168 N C -1.135 174.416 175.510 0.067 0.000 1.247 168 N CA -0.047 53.041 53.050 0.062 0.000 0.884 168 N CB 0.521 39.044 38.487 0.060 0.000 1.146 168 N HN 0.590 nan 8.380 nan 0.000 0.516 169 E N 0.138 120.377 120.200 0.065 0.000 2.293 169 E HA 0.351 4.700 4.350 -0.001 0.000 0.270 169 E C -0.708 175.971 176.600 0.132 0.000 0.879 169 E CA -0.460 56.012 56.400 0.121 0.000 0.756 169 E CB 2.097 31.918 29.700 0.202 0.000 1.208 169 E HN -0.123 nan 8.360 nan 0.000 0.428 170 S N 0.236 116.049 115.700 0.188 0.000 2.584 170 S HA 0.745 5.215 4.470 -0.001 0.000 0.273 170 S C 0.154 174.943 174.600 0.316 0.000 1.311 170 S CA 0.054 58.364 58.200 0.183 0.000 1.034 170 S CB 1.071 64.352 63.200 0.134 0.000 0.939 170 S HN 0.699 nan 8.310 nan 0.000 0.513 171 G N 0.434 109.388 108.800 0.258 0.000 2.462 171 G HA2 0.517 4.476 3.960 -0.001 0.000 0.424 171 G HA3 0.517 4.476 3.960 -0.001 0.000 0.424 171 G C -0.102 174.968 174.900 0.284 0.000 1.573 171 G CA -0.128 45.189 45.100 0.362 0.000 0.913 171 G HN 1.396 nan 8.290 nan 0.000 0.672 172 G N 0.495 109.398 108.800 0.172 0.000 2.562 172 G HA2 0.088 4.048 3.960 -0.001 0.000 0.250 172 G HA3 0.088 4.048 3.960 -0.001 0.000 0.250 172 G C -0.263 174.586 174.900 -0.085 0.000 1.269 172 G CA 0.301 45.438 45.100 0.063 0.000 0.919 172 G HN 1.735 nan 8.290 nan 0.000 0.574 173 Y N 1.977 122.415 120.300 0.231 0.000 2.326 173 Y HA 0.430 4.980 4.550 -0.001 0.000 0.337 173 Y C 1.204 177.198 175.900 0.156 0.000 1.023 173 Y CA -0.766 57.464 58.100 0.217 0.000 1.143 173 Y CB 0.906 39.542 38.460 0.293 0.000 1.183 173 Y HN 0.478 nan 8.280 nan 0.000 0.485 174 N N 1.961 120.827 118.700 0.277 0.000 2.381 174 N HA -0.100 4.640 4.740 -0.001 0.000 0.241 174 N C -0.176 175.428 175.510 0.157 0.000 1.279 174 N CA 0.013 53.160 53.050 0.162 0.000 0.896 174 N CB 0.400 38.979 38.487 0.153 0.000 1.118 174 N HN 0.687 nan 8.380 nan 0.000 0.438 175 N N 0.137 118.825 118.700 -0.021 0.000 2.508 175 N HA 0.231 4.971 4.740 -0.001 0.000 0.264 175 N C -1.254 174.292 175.510 0.060 0.000 1.216 175 N CA 0.010 52.976 53.050 -0.141 0.000 0.943 175 N CB 0.260 38.609 38.487 -0.229 0.000 1.113 175 N HN 0.377 nan 8.380 nan 0.000 0.447 176 F N 0.383 120.416 119.950 0.137 0.000 2.662 176 F HA 0.399 4.925 4.527 -0.001 0.000 0.312 176 F C -1.167 174.759 175.800 0.210 0.000 1.113 176 F CA -1.552 56.541 58.000 0.156 0.000 0.951 176 F CB 0.228 39.315 39.000 0.144 0.000 1.344 176 F HN 0.340 nan 8.300 nan 0.000 0.462 177 Y N 2.978 123.466 120.300 0.312 0.000 2.650 177 Y HA 0.107 4.657 4.550 -0.001 0.000 0.331 177 Y C -0.827 175.157 175.900 0.140 0.000 1.165 177 Y CA -0.964 57.222 58.100 0.143 0.000 1.473 177 Y CB 0.362 38.849 38.460 0.044 0.000 1.224 177 Y HN 0.715 nan 8.280 nan 0.000 0.533 178 W N 11.607 132.633 121.300 -0.456 0.000 2.416 178 W HA 0.345 5.004 4.660 -0.001 0.000 0.294 178 W C -2.590 173.404 176.519 -0.875 0.000 0.966 178 W CA -2.745 54.172 57.345 -0.713 0.000 1.686 178 W CB 0.651 29.989 29.460 -0.204 0.000 1.612 178 W HN 0.553 nan 8.180 nan 0.000 0.420 179 P HA -0.086 nan 4.420 nan 0.000 0.266 179 P C -0.260 176.992 177.300 -0.080 0.000 1.193 179 P CA 0.487 63.228 63.100 -0.598 0.000 0.770 179 P CB 1.280 32.584 31.700 -0.661 0.000 0.836 180 D N 2.019 122.453 120.400 0.055 0.000 2.390 180 D HA 0.026 4.665 4.640 -0.001 0.000 0.249 180 D C 0.675 177.067 176.300 0.153 0.000 1.144 180 D CA 0.248 54.360 54.000 0.186 0.000 0.880 180 D CB -0.224 40.669 40.800 0.155 0.000 1.182 180 D HN 0.390 nan 8.370 nan 0.000 0.451 181 N N 2.028 120.866 118.700 0.230 0.000 2.714 181 N HA -0.232 4.508 4.740 -0.001 0.000 0.253 181 N C -1.429 174.098 175.510 0.028 0.000 1.024 181 N CA 1.294 54.323 53.050 -0.035 0.000 0.726 181 N CB -0.582 37.694 38.487 -0.352 0.000 0.908 181 N HN 0.623 nan 8.380 nan 0.000 0.542 182 E N -1.284 119.004 120.200 0.146 0.000 2.458 182 E HA 0.432 4.782 4.350 -0.001 0.000 0.278 182 E C -0.960 175.750 176.600 0.184 0.000 1.004 182 E CA -0.907 55.574 56.400 0.136 0.000 0.823 182 E CB 1.217 30.997 29.700 0.132 0.000 1.396 182 E HN 0.069 nan 8.360 nan 0.000 0.463 183 T N 1.639 116.255 114.554 0.103 0.000 2.758 183 T HA 0.582 4.932 4.350 -0.001 0.000 0.285 183 T C -1.106 173.618 174.700 0.041 0.000 0.981 183 T CA -0.493 61.598 62.100 -0.015 0.000 0.965 183 T CB -0.063 68.783 68.868 -0.036 0.000 0.927 183 T HN 0.361 nan 8.240 nan 0.000 0.448 184 F N -0.077 119.793 119.950 -0.133 0.000 2.664 184 F HA 0.872 5.398 4.527 -0.001 0.000 0.317 184 F C -0.639 175.052 175.800 -0.181 0.000 1.108 184 F CA -1.067 56.843 58.000 -0.151 0.000 0.957 184 F CB 1.246 40.125 39.000 -0.203 0.000 1.365 184 F HN 0.270 nan 8.300 nan 0.000 0.475 185 T N 0.668 115.244 114.554 0.037 0.000 2.893 185 T HA 0.676 5.026 4.350 -0.001 0.000 0.293 185 T C -0.818 173.865 174.700 -0.029 0.000 1.027 185 T CA -0.481 61.556 62.100 -0.104 0.000 0.988 185 T CB 1.936 70.751 68.868 -0.089 0.000 1.043 185 T HN 1.036 nan 8.240 nan 0.000 0.461 186 T N 0.718 115.169 114.554 -0.172 0.000 2.630 186 T HA 0.753 5.103 4.350 -0.001 0.000 0.300 186 T C -1.386 173.143 174.700 -0.285 0.000 1.261 186 T CA -0.312 61.695 62.100 -0.155 0.000 1.060 186 T CB 1.176 69.994 68.868 -0.084 0.000 1.670 186 T HN 0.860 nan 8.240 nan 0.000 0.473 187 T N -0.582 113.831 114.554 -0.234 0.000 2.906 187 T HA 0.813 5.162 4.350 -0.001 0.000 0.295 187 T C -0.053 174.535 174.700 -0.186 0.000 1.061 187 T CA -0.537 61.427 62.100 -0.226 0.000 1.000 187 T CB 1.425 70.220 68.868 -0.122 0.000 1.103 187 T HN 0.417 nan 8.240 nan 0.000 0.486 188 V N 0.464 120.299 119.914 -0.132 0.000 6.522 188 V HA 0.335 4.455 4.120 -0.001 0.000 0.165 188 V C 0.648 176.795 176.094 0.088 0.000 1.400 188 V CA -0.891 61.432 62.300 0.037 0.000 1.067 188 V CB -0.222 31.667 31.823 0.110 0.000 2.145 188 V HN 0.849 nan 8.190 nan 0.000 0.311 189 N N 2.521 121.303 118.700 0.137 0.000 2.921 189 N HA -0.041 4.699 4.740 -0.001 0.000 0.325 189 N C 1.279 176.825 175.510 0.060 0.000 1.194 189 N CA 0.999 54.115 53.050 0.110 0.000 1.184 189 N CB -0.893 37.671 38.487 0.127 0.000 1.433 189 N HN 0.787 nan 8.380 nan 0.000 0.539 190 Q N -0.487 119.337 119.800 0.041 0.000 2.451 190 Q HA -0.400 3.939 4.340 -0.001 0.000 0.176 190 Q C -0.443 175.558 176.000 0.002 0.000 2.730 190 Q CA 2.567 58.383 55.803 0.021 0.000 0.574 190 Q CB -1.529 27.225 28.738 0.027 0.000 0.548 190 Q HN 0.605 nan 8.270 nan 0.000 0.607 191 N N -0.186 118.516 118.700 0.003 0.000 2.241 191 N HA 0.423 5.162 4.740 -0.001 0.000 0.238 191 N C -0.910 174.578 175.510 -0.037 0.000 1.244 191 N CA 0.247 53.289 53.050 -0.013 0.000 0.880 191 N CB 1.779 40.269 38.487 0.005 0.000 1.179 191 N HN 0.157 nan 8.380 nan 0.000 0.513 192 V N 1.058 120.938 119.914 -0.057 0.000 2.378 192 V HA 0.365 4.484 4.120 -0.001 0.000 0.288 192 V C -0.628 175.310 176.094 -0.260 0.000 1.016 192 V CA -0.902 61.326 62.300 -0.119 0.000 0.840 192 V CB 0.934 32.732 31.823 -0.041 0.000 0.994 192 V HN 0.241 nan 8.190 nan 0.000 0.431 193 N N 3.343 121.803 118.700 -0.400 0.000 2.444 193 N HA 0.530 5.269 4.740 -0.001 0.000 0.271 193 N C -0.735 174.224 175.510 -0.917 0.000 1.069 193 N CA -0.251 52.423 53.050 -0.626 0.000 0.965 193 N CB 1.773 39.825 38.487 -0.724 0.000 1.092 193 N HN 0.446 nan 8.380 nan 0.000 0.476 194 V N 1.613 121.073 119.914 -0.757 0.000 2.555 194 V HA 0.522 4.642 4.120 -0.001 0.000 0.302 194 V C -0.154 175.556 176.094 -0.639 0.000 1.038 194 V CA -0.544 61.304 62.300 -0.752 0.000 0.887 194 V CB 1.994 33.343 31.823 -0.789 0.000 0.991 194 V HN 0.657 nan 8.190 nan 0.000 0.434 195 T N 3.815 118.029 114.554 -0.565 0.000 2.840 195 T HA 0.628 4.978 4.350 -0.001 0.000 0.287 195 T C -0.724 173.681 174.700 -0.493 0.000 0.991 195 T CA -0.366 61.477 62.100 -0.429 0.000 0.964 195 T CB 1.577 70.362 68.868 -0.139 0.000 0.954 195 T HN 0.352 nan 8.240 nan 0.000 0.438 196 V N 3.761 123.186 119.914 -0.816 0.000 2.540 196 V HA 0.541 4.660 4.120 -0.001 0.000 0.302 196 V C -0.417 175.348 176.094 -0.548 0.000 1.035 196 V CA -0.837 60.999 62.300 -0.774 0.000 0.873 196 V CB 1.980 32.988 31.823 -1.357 0.000 0.992 196 V HN 0.707 nan 8.190 nan 0.000 0.428 197 Q N 3.454 123.163 119.800 -0.152 0.000 2.425 197 Q HA 0.350 4.689 4.340 -0.001 0.000 0.254 197 Q C -1.409 174.681 176.000 0.150 0.000 1.032 197 Q CA -0.166 55.622 55.803 -0.025 0.000 0.798 197 Q CB 1.460 30.204 28.738 0.009 0.000 1.210 197 Q HN 0.846 nan 8.270 nan 0.000 0.491 198 D N 3.620 124.095 120.400 0.126 0.000 2.938 198 D HA 0.169 4.809 4.640 -0.001 0.000 0.369 198 D C -0.881 175.528 176.300 0.182 0.000 1.301 198 D CA -0.187 53.908 54.000 0.157 0.000 0.805 198 D CB 0.291 41.230 40.800 0.233 0.000 1.161 198 D HN 0.304 nan 8.370 nan 0.000 0.474 199 K N 1.733 122.187 120.400 0.089 0.000 2.142 199 K HA 0.091 4.410 4.320 -0.001 0.000 0.250 199 K C 0.472 177.054 176.600 -0.029 0.000 1.148 199 K CA -0.429 55.854 56.287 -0.007 0.000 1.040 199 K CB 0.001 32.477 32.500 -0.039 0.000 1.569 199 K HN 0.414 nan 8.250 nan 0.000 0.361 200 Y N 1.176 121.461 120.300 -0.025 0.000 2.583 200 Y HA -0.019 4.531 4.550 -0.001 0.000 0.293 200 Y C 0.674 176.571 175.900 -0.005 0.000 1.157 200 Y CA 0.234 58.310 58.100 -0.040 0.000 1.315 200 Y CB -0.052 38.382 38.460 -0.045 0.000 1.021 200 Y HN 0.205 nan 8.280 nan 0.000 0.536 201 K N 0.596 120.750 120.400 -0.411 0.000 2.972 201 K HA 0.443 4.763 4.320 -0.001 0.000 0.209 201 K C -0.665 175.839 176.600 -0.158 0.000 1.128 201 K CA -0.133 56.015 56.287 -0.233 0.000 1.024 201 K CB 0.099 32.413 32.500 -0.309 0.000 0.754 201 K HN 0.158 nan 8.250 nan 0.000 0.454 202 V N -1.085 118.744 119.914 -0.142 0.000 3.109 202 V HA 0.402 4.522 4.120 -0.001 0.000 0.317 202 V C -0.095 175.953 176.094 -0.076 0.000 1.074 202 V CA -1.128 61.113 62.300 -0.098 0.000 1.033 202 V CB 0.857 32.621 31.823 -0.098 0.000 1.111 202 V HN 0.498 nan 8.190 nan 0.000 0.458 203 N N 0.048 118.725 118.700 -0.039 0.000 2.415 203 N HA 0.017 4.756 4.740 -0.001 0.000 0.248 203 N C 0.549 176.042 175.510 -0.028 0.000 1.271 203 N CA 0.288 53.339 53.050 0.002 0.000 0.913 203 N CB 0.085 38.593 38.487 0.035 0.000 1.129 203 N HN 0.863 nan 8.380 nan 0.000 0.444 204 Y N 0.559 120.786 120.300 -0.122 0.000 2.069 204 Y HA -0.326 4.223 4.550 -0.001 0.000 0.278 204 Y C 1.369 177.209 175.900 -0.101 0.000 1.175 204 Y CA 2.278 60.278 58.100 -0.167 0.000 1.134 204 Y CB -0.245 38.173 38.460 -0.068 0.000 0.965 204 Y HN 0.635 nan 8.280 nan 0.000 0.498 205 D N -0.177 120.278 120.400 0.092 0.000 2.123 205 D HA -0.206 4.434 4.640 -0.001 0.000 0.196 205 D C 2.043 178.283 176.300 -0.099 0.000 0.992 205 D CA 1.719 55.719 54.000 -0.000 0.000 0.833 205 D CB -0.401 40.441 40.800 0.069 0.000 0.954 205 D HN 0.549 nan 8.370 nan 0.000 0.455 206 E N 1.167 121.319 120.200 -0.079 0.000 2.110 206 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 206 E C 1.845 178.367 176.600 -0.131 0.000 0.988 206 E CA 1.372 57.721 56.400 -0.085 0.000 0.804 206 E CB 0.011 29.674 29.700 -0.062 0.000 0.745 206 E HN -0.053 nan 8.360 nan 0.000 0.458 207 K N -0.011 120.271 120.400 -0.196 0.000 2.002 207 K HA -0.064 4.256 4.320 -0.001 0.000 0.209 207 K C 1.996 178.449 176.600 -0.246 0.000 1.048 207 K CA 1.718 57.869 56.287 -0.228 0.000 0.930 207 K CB -0.721 31.587 32.500 -0.319 0.000 0.714 207 K HN 0.119 nan 8.250 nan 0.000 0.438 208 V N 1.441 121.138 119.914 -0.361 0.000 2.332 208 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 208 V C 2.496 178.487 176.094 -0.172 0.000 1.055 208 V CA 2.254 64.371 62.300 -0.304 0.000 1.038 208 V CB -0.538 31.059 31.823 -0.376 0.000 0.651 208 V HN 0.452 nan 8.190 nan 0.000 0.450 209 K N -0.012 120.303 120.400 -0.141 0.000 2.057 209 K HA -0.159 4.161 4.320 -0.001 0.000 0.207 209 K C 2.329 178.879 176.600 -0.082 0.000 1.049 209 K CA 1.732 57.964 56.287 -0.092 0.000 0.931 209 K CB -0.180 32.277 32.500 -0.071 0.000 0.714 209 K HN 0.445 nan 8.250 nan 0.000 0.440 210 S N 1.008 116.656 115.700 -0.086 0.000 2.382 210 S HA -0.090 4.380 4.470 -0.001 0.000 0.228 210 S C 1.849 176.411 174.600 -0.062 0.000 1.027 210 S CA 1.242 59.402 58.200 -0.066 0.000 0.991 210 S CB -0.213 62.952 63.200 -0.059 0.000 0.823 210 S HN 0.274 nan 8.310 nan 0.000 0.469 211 I N 1.307 121.833 120.570 -0.073 0.000 2.179 211 I HA -0.211 3.959 4.170 -0.001 0.000 0.242 211 I C 2.400 178.475 176.117 -0.069 0.000 1.088 211 I CA 1.245 62.509 61.300 -0.061 0.000 1.357 211 I CB -0.250 37.707 38.000 -0.070 0.000 1.051 211 I HN 0.190 nan 8.210 nan 0.000 0.409 212 K N 0.505 120.858 120.400 -0.077 0.000 2.057 212 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 212 K C 1.758 178.312 176.600 -0.077 0.000 1.049 212 K CA 1.545 57.787 56.287 -0.075 0.000 0.931 212 K CB -0.170 32.288 32.500 -0.070 0.000 0.714 212 K HN 0.253 nan 8.250 nan 0.000 0.440 213 D N 0.089 120.447 120.400 -0.071 0.000 2.097 213 D HA -0.119 4.520 4.640 -0.001 0.000 0.195 213 D C 1.870 178.119 176.300 -0.084 0.000 0.989 213 D CA 1.382 55.340 54.000 -0.069 0.000 0.827 213 D CB -0.407 40.359 40.800 -0.056 0.000 0.966 213 D HN 0.119 nan 8.370 nan 0.000 0.456 214 T N 0.651 115.156 114.554 -0.082 0.000 2.821 214 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 214 T C 1.946 176.543 174.700 -0.172 0.000 1.046 214 T CA 0.722 62.764 62.100 -0.097 0.000 1.139 214 T CB -0.101 68.732 68.868 -0.058 0.000 0.871 214 T HN 0.114 nan 8.240 nan 0.000 0.454 215 M N 0.843 120.356 119.600 -0.144 0.000 2.200 215 M HA -0.096 4.383 4.480 -0.001 0.000 0.265 215 M C 1.530 177.717 176.300 -0.188 0.000 1.066 215 M CA 1.455 56.652 55.300 -0.171 0.000 1.127 215 M CB -0.047 32.486 32.600 -0.113 0.000 1.379 215 M HN 0.005 nan 8.290 nan 0.000 0.420 216 D N 0.247 120.560 120.400 -0.145 0.000 2.144 216 D HA -0.217 4.422 4.640 -0.001 0.000 0.199 216 D C 1.761 177.961 176.300 -0.165 0.000 0.984 216 D CA 1.344 55.267 54.000 -0.130 0.000 0.834 216 D CB -0.318 40.425 40.800 -0.094 0.000 0.955 216 D HN 0.570 nan 8.370 nan 0.000 0.465 217 E N 0.113 120.196 120.200 -0.196 0.000 2.051 217 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 217 E C 1.719 178.085 176.600 -0.390 0.000 0.991 217 E CA 1.276 57.541 56.400 -0.225 0.000 0.799 217 E CB 0.176 29.771 29.700 -0.175 0.000 0.748 217 E HN 0.124 nan 8.360 nan 0.000 0.449 218 T N 1.132 115.309 114.554 -0.629 0.000 2.684 218 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 218 T C 1.888 176.345 174.700 -0.406 0.000 1.036 218 T CA 1.683 63.257 62.100 -0.878 0.000 1.148 218 T CB -0.183 68.178 68.868 -0.844 0.000 0.863 218 T HN 0.224 nan 8.240 nan 0.000 0.436 219 M N 1.189 120.631 119.600 -0.265 0.000 2.213 219 M HA -0.048 4.431 4.480 -0.001 0.000 0.263 219 M C 1.270 177.498 176.300 -0.120 0.000 1.062 219 M CA 1.093 56.301 55.300 -0.154 0.000 1.105 219 M CB -0.317 32.213 32.600 -0.116 0.000 1.385 219 M HN 0.067 nan 8.290 nan 0.000 0.417 220 N N 0.394 119.015 118.700 -0.132 0.000 2.276 220 N HA 0.027 4.767 4.740 -0.001 0.000 0.212 220 N C -0.090 175.371 175.510 -0.081 0.000 1.127 220 N CA 0.364 53.360 53.050 -0.090 0.000 0.834 220 N CB -0.009 38.431 38.487 -0.078 0.000 1.014 220 N HN 0.213 nan 8.380 nan 0.000 0.491 221 N N -0.472 118.168 118.700 -0.101 0.000 2.598 221 N HA 0.050 4.790 4.740 -0.001 0.000 0.295 221 N C 0.542 176.040 175.510 -0.022 0.000 1.729 221 N CA -0.080 52.937 53.050 -0.056 0.000 0.877 221 N CB 0.122 38.574 38.487 -0.058 0.000 1.405 221 N HN -0.085 nan 8.380 nan 0.000 0.491 222 S N -0.893 114.792 115.700 -0.024 0.000 2.423 222 S HA -0.056 4.414 4.470 -0.001 0.000 0.231 222 S C 1.059 175.682 174.600 0.038 0.000 1.014 222 S CA 0.857 59.060 58.200 0.005 0.000 0.965 222 S CB -0.067 63.131 63.200 -0.003 0.000 0.785 222 S HN 0.236 nan 8.310 nan 0.000 0.495 223 E N 1.248 121.469 120.200 0.034 0.000 2.479 223 E HA 0.204 4.554 4.350 -0.001 0.000 0.193 223 E C -0.188 176.445 176.600 0.055 0.000 1.049 223 E CA 0.030 56.456 56.400 0.043 0.000 0.870 223 E CB -0.103 29.615 29.700 0.031 0.000 0.944 223 E HN 0.385 nan 8.360 nan 0.000 0.492 224 D N 0.795 121.236 120.400 0.067 0.000 2.470 224 D HA 0.031 4.671 4.640 -0.001 0.000 0.226 224 D C 0.816 177.175 176.300 0.099 0.000 1.196 224 D CA 0.039 54.089 54.000 0.084 0.000 0.979 224 D CB 0.199 41.059 40.800 0.100 0.000 1.059 224 D HN 0.142 nan 8.370 nan 0.000 0.515 225 L N 2.800 124.071 121.223 0.080 0.000 2.191 225 L HA -0.133 4.207 4.340 -0.001 0.000 0.212 225 L C 1.564 178.477 176.870 0.071 0.000 1.103 225 L CA 0.913 55.803 54.840 0.083 0.000 0.769 225 L CB -0.430 41.673 42.059 0.074 0.000 0.908 225 L HN 0.444 nan 8.230 nan 0.000 0.438 226 N N -2.048 116.681 118.700 0.048 0.000 2.251 226 N HA -0.032 4.707 4.740 -0.001 0.000 0.217 226 N C 0.288 175.757 175.510 -0.068 0.000 1.124 226 N CA -0.373 52.681 53.050 0.006 0.000 0.843 226 N CB 0.133 38.618 38.487 -0.004 0.000 1.024 226 N HN 0.322 nan 8.380 nan 0.000 0.501 227 H N 0.545 119.530 119.070 -0.142 0.000 2.459 227 H HA 0.413 4.968 4.556 -0.001 0.000 0.332 227 H C -1.295 173.778 175.328 -0.426 0.000 1.094 227 H CA -0.933 54.925 56.048 -0.317 0.000 1.224 227 H CB 1.310 30.872 29.762 -0.334 0.000 1.449 227 H HN 0.096 nan 8.280 nan 0.000 0.484 228 L N 6.221 127.144 121.223 -0.499 0.000 2.305 228 L HA 0.330 4.669 4.340 -0.001 0.000 0.284 228 L C -1.893 174.597 176.870 -0.634 0.000 1.013 228 L CA -0.473 53.998 54.840 -0.615 0.000 0.819 228 L CB 0.266 41.889 42.059 -0.727 0.000 1.227 228 L HN 0.608 nan 8.230 nan 0.000 0.417 229 Y N 5.903 125.957 120.300 -0.410 0.000 2.334 229 Y HA 0.581 5.130 4.550 -0.001 0.000 0.336 229 Y C -0.157 175.567 175.900 -0.294 0.000 0.960 229 Y CA -0.506 57.427 58.100 -0.279 0.000 1.164 229 Y CB 1.446 39.799 38.460 -0.178 0.000 1.155 229 Y HN 0.417 nan 8.280 nan 0.000 0.478 230 I N 3.989 124.507 120.570 -0.086 0.000 2.382 230 I HA 0.280 4.450 4.170 -0.001 0.000 0.286 230 I C -0.600 175.538 176.117 0.035 0.000 1.002 230 I CA -0.686 60.615 61.300 0.002 0.000 1.135 230 I CB 1.330 39.354 38.000 0.040 0.000 1.288 230 I HN 0.549 nan 8.210 nan 0.000 0.448 231 N N 6.896 125.607 118.700 0.019 0.000 2.524 231 N HA 0.359 5.099 4.740 -0.001 0.000 0.261 231 N C -1.317 174.205 175.510 0.020 0.000 0.998 231 N CA -0.439 52.640 53.050 0.049 0.000 0.915 231 N CB 0.866 39.365 38.487 0.019 0.000 1.187 231 N HN 0.237 nan 8.380 nan 0.000 0.507 232 F N 1.252 121.243 119.950 0.069 0.000 2.421 232 F HA 0.159 4.686 4.527 -0.001 0.000 0.358 232 F C 2.070 177.874 175.800 0.007 0.000 1.115 232 F CA -0.300 57.739 58.000 0.065 0.000 1.160 232 F CB 1.154 40.207 39.000 0.088 0.000 1.123 232 F HN 0.401 nan 8.300 nan 0.000 0.508 233 T N -1.963 112.670 114.554 0.132 0.000 3.081 233 T HA 0.028 4.377 4.350 -0.001 0.000 0.255 233 T C 0.789 175.518 174.700 0.049 0.000 1.113 233 T CA 0.106 62.240 62.100 0.058 0.000 1.082 233 T CB -0.406 68.484 68.868 0.037 0.000 0.939 233 T HN 0.433 nan 8.240 nan 0.000 0.506 234 S N 1.660 117.405 115.700 0.075 0.000 2.572 234 S HA 0.541 5.010 4.470 -0.001 0.000 0.279 234 S C -0.564 174.014 174.600 -0.037 0.000 1.341 234 S CA -0.944 57.255 58.200 -0.001 0.000 1.043 234 S CB 0.988 64.040 63.200 -0.246 0.000 0.887 234 S HN 0.345 nan 8.310 nan 0.000 0.516 235 L N 2.031 123.266 121.223 0.021 0.000 2.431 235 L HA 0.553 4.892 4.340 -0.001 0.000 0.266 235 L C 0.077 177.057 176.870 0.183 0.000 0.978 235 L CA -0.240 54.604 54.840 0.007 0.000 0.822 235 L CB 2.065 43.971 42.059 -0.254 0.000 1.310 235 L HN 1.030 nan 8.230 nan 0.000 0.409 236 S N 2.378 118.212 115.700 0.223 0.000 2.579 236 S HA 0.339 4.809 4.470 -0.001 0.000 0.275 236 S C 0.365 175.176 174.600 0.352 0.000 1.345 236 S CA -0.232 58.163 58.200 0.324 0.000 1.031 236 S CB 0.766 64.211 63.200 0.408 0.000 0.892 236 S HN 0.832 nan 8.310 nan 0.000 0.529 237 S N 1.002 116.884 115.700 0.304 0.000 2.572 237 S HA 0.438 4.907 4.470 -0.001 0.000 0.279 237 S C 1.247 175.869 174.600 0.035 0.000 1.341 237 S CA -0.134 58.142 58.200 0.128 0.000 1.043 237 S CB 0.171 63.368 63.200 -0.004 0.000 0.887 237 S HN 1.002 nan 8.310 nan 0.000 0.516 238 G N 1.253 109.956 108.800 -0.163 0.000 3.088 238 G HA2 0.419 4.379 3.960 -0.001 0.000 0.217 238 G HA3 0.419 4.379 3.960 -0.001 0.000 0.217 238 G C 0.972 175.536 174.900 -0.560 0.000 1.159 238 G CA 0.279 45.277 45.100 -0.170 0.000 0.760 238 G HN 1.627 nan 8.290 nan 0.000 0.550 239 G N -0.445 107.654 108.800 -1.169 0.000 2.157 239 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.239 239 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.239 239 G C 0.409 174.735 174.900 -0.957 0.000 0.982 239 G CA 1.008 45.053 45.100 -1.758 0.000 0.650 239 G HN 1.477 nan 8.290 nan 0.000 0.527 240 T N -3.870 110.161 114.554 -0.871 0.000 2.887 240 T HA 0.827 5.176 4.350 -0.001 0.000 0.292 240 T C 1.382 175.502 174.700 -0.966 0.000 1.087 240 T CA 0.435 61.912 62.100 -1.039 0.000 1.009 240 T CB 1.633 69.481 68.868 -1.699 0.000 1.203 240 T HN 1.404 nan 8.240 nan 0.000 0.518 241 A N -0.018 122.260 122.820 -0.903 0.000 2.019 241 A HA 0.044 4.364 4.320 -0.001 0.000 0.219 241 A C 1.638 179.028 177.584 -0.324 0.000 1.164 241 A CA 1.439 53.201 52.037 -0.457 0.000 0.644 241 A CB -1.165 17.713 19.000 -0.203 0.000 0.805 241 A HN 1.044 nan 8.150 nan 0.000 0.449 242 W N 0.217 121.410 121.300 -0.178 0.000 3.256 242 W HA 0.217 4.876 4.660 -0.001 0.000 0.269 242 W C 0.336 176.656 176.519 -0.332 0.000 1.310 242 W CA 0.229 57.452 57.345 -0.204 0.000 1.673 242 W CB -0.837 28.536 29.460 -0.145 0.000 1.115 242 W HN 0.553 nan 8.180 nan 0.000 0.686 243 N N 0.644 119.005 118.700 -0.565 0.000 2.598 243 N HA 0.147 4.887 4.740 -0.001 0.000 0.295 243 N C -0.302 174.757 175.510 -0.752 0.000 1.729 243 N CA -0.267 52.334 53.050 -0.749 0.000 0.877 243 N CB 0.083 38.410 38.487 -0.267 0.000 1.405 243 N HN 0.015 nan 8.380 nan 0.000 0.491 244 S N -0.295 115.037 115.700 -0.612 0.000 2.713 244 S HA 0.469 4.938 4.470 -0.001 0.000 0.283 244 S C -1.829 172.684 174.600 -0.145 0.000 1.161 244 S CA -1.095 56.913 58.200 -0.319 0.000 0.999 244 S CB 1.844 64.914 63.200 -0.217 0.000 1.039 244 S HN -0.167 nan 8.310 nan 0.000 0.548 245 P HA -0.076 nan 4.420 nan 0.000 0.218 245 P C 0.915 178.454 177.300 0.398 0.000 1.148 245 P CA 0.947 64.261 63.100 0.357 0.000 0.822 245 P CB -0.132 31.797 31.700 0.382 0.000 0.784 246 Y N 0.895 121.294 120.300 0.165 0.000 2.133 246 Y HA -0.215 4.335 4.550 -0.001 0.000 0.287 246 Y C 2.534 178.356 175.900 -0.130 0.000 1.134 246 Y CA 2.123 60.127 58.100 -0.161 0.000 1.133 246 Y CB -0.810 37.402 38.460 -0.413 0.000 0.987 246 Y HN -0.011 nan 8.280 nan 0.000 0.502 247 S N -0.589 115.070 115.700 -0.069 0.000 2.370 247 S HA -0.267 4.203 4.470 -0.001 0.000 0.226 247 S C 1.845 176.335 174.600 -0.184 0.000 1.033 247 S CA 1.556 59.644 58.200 -0.186 0.000 1.011 247 S CB -1.324 61.739 63.200 -0.227 0.000 0.852 247 S HN 0.504 nan 8.310 nan 0.000 0.457 248 Y N 2.447 122.724 120.300 -0.039 0.000 2.145 248 Y HA 0.164 4.713 4.550 -0.001 0.000 0.286 248 Y C 3.090 178.951 175.900 -0.066 0.000 1.145 248 Y CA 0.051 58.177 58.100 0.043 0.000 1.148 248 Y CB -1.362 37.176 38.460 0.130 0.000 0.981 248 Y HN 0.398 nan 8.280 nan 0.000 0.507 249 A N -0.147 122.694 122.820 0.034 0.000 1.972 249 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 249 A C 2.471 179.633 177.584 -0.703 0.000 1.169 249 A CA 1.978 53.934 52.037 -0.136 0.000 0.635 249 A CB -1.124 17.944 19.000 0.114 0.000 0.810 249 A HN 0.505 nan 8.150 nan 0.000 0.446 250 S N 0.311 115.352 115.700 -1.097 0.000 2.419 250 S HA -0.169 4.301 4.470 -0.001 0.000 0.235 250 S C 1.921 175.880 174.600 -1.068 0.000 1.019 250 S CA 1.953 59.053 58.200 -1.833 0.000 0.982 250 S CB -0.601 61.937 63.200 -1.105 0.000 0.789 250 S HN 0.915 nan 8.310 nan 0.000 0.490 251 S N 1.019 116.426 115.700 -0.488 0.000 2.502 251 S HA 0.305 4.774 4.470 -0.001 0.000 0.228 251 S C 1.813 176.348 174.600 -0.109 0.000 1.061 251 S CA 0.161 58.230 58.200 -0.220 0.000 0.935 251 S CB -0.770 62.408 63.200 -0.037 0.000 0.809 251 S HN 0.468 nan 8.310 nan 0.000 0.510 252 I N 2.828 123.363 120.570 -0.059 0.000 2.252 252 I HA -0.158 4.012 4.170 -0.001 0.000 0.245 252 I C 2.244 178.321 176.117 -0.068 0.000 1.102 252 I CA 1.147 62.415 61.300 -0.054 0.000 1.385 252 I CB -0.579 37.389 38.000 -0.052 0.000 1.064 252 I HN 0.262 nan 8.210 nan 0.000 0.414 253 N N 0.880 119.526 118.700 -0.089 0.000 2.069 253 N HA -0.143 4.597 4.740 -0.001 0.000 0.191 253 N C -0.810 174.704 175.510 0.008 0.000 1.031 253 N CA 1.593 54.646 53.050 0.005 0.000 0.852 253 N CB -1.743 36.817 38.487 0.121 0.000 1.018 253 N HN 0.275 nan 8.380 nan 0.000 0.423 254 P HA -0.041 nan 4.420 nan 0.000 0.220 254 P C 1.262 178.551 177.300 -0.018 0.000 1.152 254 P CA 1.012 64.113 63.100 0.001 0.000 0.812 254 P CB 0.120 31.816 31.700 -0.007 0.000 0.792 255 E N 0.260 120.440 120.200 -0.035 0.000 2.028 255 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 255 E C 1.888 178.468 176.600 -0.033 0.000 0.988 255 E CA 1.340 57.722 56.400 -0.029 0.000 0.799 255 E CB -1.028 28.656 29.700 -0.026 0.000 0.755 255 E HN -0.026 nan 8.360 nan 0.000 0.447 256 I N 1.038 121.585 120.570 -0.037 0.000 2.315 256 I HA -0.116 4.054 4.170 -0.001 0.000 0.248 256 I C 2.377 178.472 176.117 -0.035 0.000 1.117 256 I CA 1.268 62.544 61.300 -0.039 0.000 1.404 256 I CB -1.722 36.256 38.000 -0.036 0.000 1.071 256 I HN 0.220 nan 8.210 nan 0.000 0.419 257 A N 1.069 123.871 122.820 -0.030 0.000 1.940 257 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 257 A C 2.157 179.717 177.584 -0.040 0.000 1.176 257 A CA 1.733 53.745 52.037 -0.042 0.000 0.631 257 A CB -0.693 18.281 19.000 -0.044 0.000 0.814 257 A HN 0.415 nan 8.150 nan 0.000 0.446 258 N N 0.190 118.873 118.700 -0.029 0.000 2.188 258 N HA -0.128 4.612 4.740 -0.001 0.000 0.184 258 N C 1.049 176.542 175.510 -0.028 0.000 1.018 258 N CA 1.383 54.418 53.050 -0.025 0.000 0.858 258 N CB -0.333 38.144 38.487 -0.017 0.000 0.989 258 N HN 0.428 nan 8.380 nan 0.000 0.426 259 D N 1.096 121.476 120.400 -0.032 0.000 2.104 259 D HA -0.104 4.535 4.640 -0.001 0.000 0.194 259 D C 2.107 178.385 176.300 -0.037 0.000 0.994 259 D CA 0.731 54.710 54.000 -0.036 0.000 0.830 259 D CB -0.241 40.534 40.800 -0.043 0.000 0.959 259 D HN 0.322 nan 8.370 nan 0.000 0.452 260 I N 0.676 121.222 120.570 -0.040 0.000 2.252 260 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 260 I C 2.496 178.593 176.117 -0.033 0.000 1.102 260 I CA 0.918 62.193 61.300 -0.040 0.000 1.385 260 I CB -0.195 37.778 38.000 -0.046 0.000 1.064 260 I HN -0.060 nan 8.210 nan 0.000 0.414 261 K N 0.845 121.225 120.400 -0.033 0.000 2.063 261 K HA -0.234 4.086 4.320 -0.001 0.000 0.208 261 K C 2.193 178.781 176.600 -0.020 0.000 1.048 261 K CA 1.606 57.878 56.287 -0.026 0.000 0.928 261 K CB 0.002 32.487 32.500 -0.026 0.000 0.713 261 K HN 0.370 nan 8.250 nan 0.000 0.442 262 Q N 0.024 119.812 119.800 -0.021 0.000 2.049 262 Q HA -0.127 4.212 4.340 -0.001 0.000 0.198 262 Q C 1.987 177.976 176.000 -0.019 0.000 0.971 262 Q CA 1.451 57.243 55.803 -0.018 0.000 0.833 262 Q CB 0.072 28.799 28.738 -0.018 0.000 0.896 262 Q HN 0.239 nan 8.270 nan 0.000 0.434 263 K N 0.550 120.935 120.400 -0.024 0.000 2.155 263 K HA -0.071 4.249 4.320 -0.001 0.000 0.203 263 K C 0.450 177.037 176.600 -0.022 0.000 1.052 263 K CA 0.483 56.755 56.287 -0.025 0.000 0.948 263 K CB -0.029 32.451 32.500 -0.033 0.000 0.728 263 K HN 0.102 nan 8.250 nan 0.000 0.448 264 N N 0.881 119.569 118.700 -0.020 0.000 2.696 264 N HA -0.106 4.633 4.740 -0.001 0.000 0.256 264 N C -2.621 172.881 175.510 -0.015 0.000 1.031 264 N CA 0.175 53.216 53.050 -0.015 0.000 0.730 264 N CB -0.367 38.114 38.487 -0.009 0.000 0.894 264 N HN 0.170 nan 8.380 nan 0.000 0.544 265 P HA 0.226 nan 4.420 nan 0.000 0.277 265 P C 0.576 177.870 177.300 -0.010 0.000 1.271 265 P CA -0.081 63.005 63.100 -0.023 0.000 0.795 265 P CB 0.569 32.246 31.700 -0.039 0.000 1.101 266 T N -3.581 110.969 114.554 -0.007 0.000 3.086 266 T HA 0.239 4.589 4.350 -0.001 0.000 0.250 266 T C 0.671 175.383 174.700 0.021 0.000 1.074 266 T CA -0.157 61.950 62.100 0.011 0.000 0.988 266 T CB 0.089 68.967 68.868 0.016 0.000 0.988 266 T HN 0.549 nan 8.240 nan 0.000 0.530 267 R N 0.369 120.869 120.500 -0.001 0.000 2.579 267 R HA 0.464 4.804 4.340 -0.001 0.000 0.260 267 R C -0.505 175.771 176.300 -0.040 0.000 1.103 267 R CA -0.374 55.730 56.100 0.006 0.000 0.942 267 R CB 1.725 32.032 30.300 0.013 0.000 1.251 267 R HN 0.066 nan 8.270 nan 0.000 0.450 268 V N 0.480 120.384 119.914 -0.017 0.000 3.382 268 V HA 0.660 4.779 4.120 -0.001 0.000 0.296 268 V C 0.651 176.731 176.094 -0.022 0.000 1.529 268 V CA 0.602 62.871 62.300 -0.051 0.000 1.048 268 V CB 0.043 31.845 31.823 -0.034 0.000 0.878 268 V HN 1.190 nan 8.190 nan 0.000 0.442 269 G N 0.191 109.032 108.800 0.067 0.000 2.660 269 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.215 269 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.215 269 G C -1.031 174.091 174.900 0.370 0.000 1.345 269 G CA -0.160 45.045 45.100 0.176 0.000 0.877 269 G HN 0.568 nan 8.290 nan 0.000 0.549 270 W N 0.549 121.873 121.300 0.040 0.000 2.311 270 W HA 0.556 5.216 4.660 -0.001 0.000 0.317 270 W C 0.240 176.720 176.519 -0.066 0.000 1.065 270 W CA -1.127 56.221 57.345 0.005 0.000 1.364 270 W CB 0.862 30.323 29.460 0.002 0.000 1.233 270 W HN 0.421 nan 8.180 nan 0.000 0.409 271 V N 6.884 126.869 119.914 0.119 0.000 2.334 271 V HA 0.216 4.336 4.120 -0.001 0.000 0.267 271 V C 0.247 176.311 176.094 -0.050 0.000 1.040 271 V CA -0.714 61.594 62.300 0.015 0.000 0.866 271 V CB 0.345 32.180 31.823 0.020 0.000 1.019 271 V HN 0.105 nan 8.190 nan 0.000 0.468 272 I N 6.110 126.580 120.570 -0.168 0.000 2.301 272 I HA 0.383 4.553 4.170 -0.001 0.000 0.292 272 I C 0.353 176.454 176.117 -0.028 0.000 1.046 272 I CA -0.137 61.038 61.300 -0.208 0.000 1.282 272 I CB 0.786 38.397 38.000 -0.648 0.000 1.409 272 I HN 0.811 nan 8.210 nan 0.000 0.484 273 Q N 4.473 124.302 119.800 0.048 0.000 2.378 273 Q HA 0.617 4.956 4.340 -0.001 0.000 0.276 273 Q C -1.284 174.823 176.000 0.177 0.000 1.083 273 Q CA -0.962 54.915 55.803 0.123 0.000 0.856 273 Q CB 2.294 31.112 28.738 0.134 0.000 1.383 273 Q HN 0.369 nan 8.270 nan 0.000 0.458 274 D N -0.171 120.357 120.400 0.214 0.000 2.332 274 D HA 0.228 4.868 4.640 -0.001 0.000 0.252 274 D C -0.855 175.618 176.300 0.288 0.000 1.050 274 D CA -0.190 53.938 54.000 0.214 0.000 0.970 274 D CB 0.383 41.357 40.800 0.291 0.000 1.141 274 D HN 0.600 nan 8.370 nan 0.000 0.485 275 Y N -0.319 120.119 120.300 0.231 0.000 2.986 275 Y HA -0.244 4.305 4.550 -0.001 0.000 0.200 275 Y C 0.473 176.513 175.900 0.232 0.000 1.324 275 Y CA -0.093 58.153 58.100 0.244 0.000 0.825 275 Y CB -1.224 37.465 38.460 0.382 0.000 1.251 275 Y HN 0.261 nan 8.280 nan 0.000 0.413 276 I N 2.912 123.608 120.570 0.209 0.000 2.533 276 I HA 0.050 4.219 4.170 -0.001 0.000 0.284 276 I C 0.396 176.610 176.117 0.161 0.000 1.109 276 I CA 0.318 61.676 61.300 0.096 0.000 1.412 276 I CB 0.630 38.526 38.000 -0.173 0.000 1.396 276 I HN 0.682 nan 8.210 nan 0.000 0.543 277 N N 4.238 123.058 118.700 0.200 0.000 3.387 277 N HA 0.176 4.916 4.740 -0.001 0.000 0.294 277 N C -1.096 174.537 175.510 0.206 0.000 1.519 277 N CA -0.815 52.351 53.050 0.193 0.000 0.875 277 N CB 0.814 39.370 38.487 0.116 0.000 1.657 277 N HN 0.364 nan 8.380 nan 0.000 0.527 278 E N -0.992 119.271 120.200 0.105 0.000 2.736 278 E HA 0.158 4.508 4.350 -0.001 0.000 0.208 278 E C 0.089 176.642 176.600 -0.078 0.000 0.996 278 E CA -0.113 56.333 56.400 0.076 0.000 1.104 278 E CB 0.499 30.272 29.700 0.121 0.000 1.111 278 E HN 0.514 nan 8.360 nan 0.000 0.455 279 K N 0.429 120.639 120.400 -0.317 0.000 2.211 279 K HA 0.024 4.344 4.320 -0.001 0.000 0.201 279 K C -0.075 176.247 176.600 -0.463 0.000 1.052 279 K CA 0.563 56.523 56.287 -0.545 0.000 0.973 279 K CB 0.565 32.437 32.500 -1.047 0.000 0.766 279 K HN 0.029 nan 8.250 nan 0.000 0.466 280 W N 0.986 122.318 121.300 0.053 0.000 2.587 280 W HA 0.376 5.035 4.660 -0.001 0.000 0.324 280 W C -0.492 176.024 176.519 -0.004 0.000 1.040 280 W CA -1.127 56.227 57.345 0.017 0.000 1.222 280 W CB 1.080 30.541 29.460 0.001 0.000 1.381 280 W HN -0.147 nan 8.180 nan 0.000 0.483 281 S N 3.354 119.167 115.700 0.187 0.000 2.501 281 S HA 0.706 5.175 4.470 -0.001 0.000 0.301 281 S C -2.263 172.376 174.600 0.064 0.000 1.096 281 S CA -1.268 56.980 58.200 0.079 0.000 1.063 281 S CB 1.152 64.381 63.200 0.048 0.000 1.042 281 S HN 0.110 nan 8.310 nan 0.000 0.494 282 P HA 0.285 nan 4.420 nan 0.000 0.272 282 P C -1.080 176.185 177.300 -0.058 0.000 1.223 282 P CA -0.420 62.662 63.100 -0.030 0.000 0.784 282 P CB 0.318 31.993 31.700 -0.042 0.000 0.923 283 L N 2.733 123.850 121.223 -0.178 0.000 2.313 283 L HA 0.093 4.433 4.340 -0.001 0.000 0.282 283 L C 1.683 178.300 176.870 -0.423 0.000 1.092 283 L CA -0.528 54.100 54.840 -0.352 0.000 0.831 283 L CB 0.503 42.147 42.059 -0.692 0.000 1.159 283 L HN 0.404 nan 8.230 nan 0.000 0.442 284 L N 5.263 126.358 121.223 -0.213 0.000 1.990 284 L HA -0.264 4.076 4.340 -0.001 0.000 0.213 284 L C 2.321 179.088 176.870 -0.172 0.000 1.072 284 L CA 2.204 56.977 54.840 -0.112 0.000 0.755 284 L CB -0.654 41.436 42.059 0.052 0.000 0.889 284 L HN 0.679 nan 8.230 nan 0.000 0.432 285 Y N -1.373 118.857 120.300 -0.116 0.000 2.274 285 Y HA -0.165 4.384 4.550 -0.001 0.000 0.290 285 Y C 2.313 178.024 175.900 -0.315 0.000 1.145 285 Y CA 1.298 59.284 58.100 -0.190 0.000 1.203 285 Y CB -1.499 36.858 38.460 -0.172 0.000 0.984 285 Y HN 0.349 nan 8.280 nan 0.000 0.533 286 Q N 0.313 119.642 119.800 -0.784 0.000 2.083 286 Q HA -0.127 4.213 4.340 -0.001 0.000 0.198 286 Q C 1.986 177.813 176.000 -0.289 0.000 0.969 286 Q CA 1.284 56.669 55.803 -0.696 0.000 0.838 286 Q CB -0.067 28.151 28.738 -0.865 0.000 0.900 286 Q HN 0.509 nan 8.270 nan 0.000 0.436 287 E N 0.307 120.358 120.200 -0.247 0.000 2.150 287 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 287 E C 2.163 178.700 176.600 -0.105 0.000 0.985 287 E CA 0.662 56.985 56.400 -0.128 0.000 0.814 287 E CB -0.147 29.487 29.700 -0.110 0.000 0.752 287 E HN 0.146 nan 8.360 nan 0.000 0.466 288 V N 1.539 121.375 119.914 -0.130 0.000 2.307 288 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 288 V C 2.394 178.389 176.094 -0.164 0.000 1.045 288 V CA 1.338 63.574 62.300 -0.108 0.000 1.024 288 V CB -0.391 31.380 31.823 -0.086 0.000 0.651 288 V HN 0.194 nan 8.190 nan 0.000 0.449 289 I N -0.462 119.942 120.570 -0.277 0.000 2.226 289 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 289 I C 2.652 178.682 176.117 -0.146 0.000 1.100 289 I CA 1.479 62.516 61.300 -0.439 0.000 1.374 289 I CB -0.391 37.281 38.000 -0.547 0.000 1.057 289 I HN 0.203 nan 8.210 nan 0.000 0.413 290 R N 0.718 121.195 120.500 -0.037 0.000 2.241 290 R HA -0.054 4.285 4.340 -0.001 0.000 0.224 290 R C 2.103 178.410 176.300 0.012 0.000 1.101 290 R CA 1.000 57.114 56.100 0.022 0.000 0.995 290 R CB -0.276 30.049 30.300 0.041 0.000 0.870 290 R HN 0.323 nan 8.270 nan 0.000 0.463 291 A N 0.899 123.714 122.820 -0.009 0.000 2.239 291 A HA -0.039 4.281 4.320 -0.001 0.000 0.209 291 A C 1.019 178.628 177.584 0.042 0.000 1.171 291 A CA 0.696 52.738 52.037 0.009 0.000 0.768 291 A CB -0.116 18.883 19.000 -0.002 0.000 0.790 291 A HN 0.231 nan 8.150 nan 0.000 0.478 292 N N 0.379 119.116 118.700 0.062 0.000 2.280 292 N HA -0.037 4.703 4.740 -0.001 0.000 0.192 292 N C 1.369 176.939 175.510 0.100 0.000 1.109 292 N CA 0.716 53.834 53.050 0.113 0.000 0.855 292 N CB 0.132 38.736 38.487 0.194 0.000 0.974 292 N HN 0.793 nan 8.380 nan 0.000 0.482 293 K N 0.830 121.272 120.400 0.070 0.000 2.089 293 K HA -0.159 4.161 4.320 -0.001 0.000 0.210 293 K C 1.835 178.468 176.600 0.055 0.000 1.048 293 K CA 1.942 58.264 56.287 0.058 0.000 0.926 293 K CB -0.446 32.078 32.500 0.039 0.000 0.714 293 K HN 0.061 nan 8.250 nan 0.000 0.448 294 S N 1.079 116.810 115.700 0.052 0.000 2.474 294 S HA -0.006 4.464 4.470 -0.001 0.000 0.235 294 S C 1.925 176.559 174.600 0.056 0.000 0.997 294 S CA 0.521 58.749 58.200 0.047 0.000 0.949 294 S CB -0.454 62.770 63.200 0.040 0.000 0.766 294 S HN 0.346 nan 8.310 nan 0.000 0.517 295 L N -0.019 121.249 121.223 0.074 0.000 2.313 295 L HA 0.193 4.533 4.340 -0.001 0.000 0.214 295 L C 0.697 177.611 176.870 0.073 0.000 1.119 295 L CA 0.062 54.952 54.840 0.083 0.000 0.809 295 L CB -0.466 41.660 42.059 0.113 0.000 0.933 295 L HN 0.269 nan 8.230 nan 0.000 0.449 296 I N 0.000 120.611 120.570 0.069 0.000 2.984 296 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 296 I CA 0.000 61.334 61.300 0.057 0.000 1.566 296 I CB 0.000 38.033 38.000 0.055 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494