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 1guq_1_C DATA FIRST_RESID 2 DATA SEQUENCE TQFNPVDHPH RRYNPLTGQW ILVSPHRAKR PWQGAQETPA KQVLPAHDPD DATA SEQUENCE CFLCAGNVRV TGDKNPDYTG TYVFTNDFAA LMSDTPDAPE SHDPLMRCQS DATA SEQUENCE ARGTSRVICF SPDHSKTLPE LSVAALTEIV KTWQEQTAEL GKTYPWVQVF DATA SEQUENCE ENKGAAMGCS NPHPGGQIWA NSFLPNEAER EDRLQKEYFA EQKSPMLVDY DATA SEQUENCE VQRELADGSR TVVETEHWLA VVPYWAAWPF ETLLLPKAHV LRITDLTDAQ DATA SEQUENCE RSDLALALKK LTSRYDNLFQ CSFPYSMGWH GAPFNGEENQ HWQLHAHFYP DATA SEQUENCE PLLRSATVRK FMVGYEMLAE TQRDLTAEQA AERLRAVSDI HFRE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.735 174.700 0.059 0.000 1.109 2 T CA 0.000 62.116 62.100 0.027 0.000 1.349 2 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 3 Q N 1.359 121.220 119.800 0.102 0.000 2.331 3 Q HA 0.593 4.934 4.340 0.000 0.000 0.257 3 Q C -0.879 175.275 176.000 0.258 0.000 0.957 3 Q CA -0.842 55.051 55.803 0.150 0.000 0.923 3 Q CB 0.419 29.226 28.738 0.115 0.000 1.212 3 Q HN 0.607 nan 8.270 nan 0.000 0.443 4 F N 3.266 123.300 119.950 0.140 0.000 2.602 4 F HA 0.055 4.582 4.527 0.000 0.000 0.385 4 F C 0.039 175.993 175.800 0.257 0.000 1.063 4 F CA 0.583 58.745 58.000 0.271 0.000 1.233 4 F CB 0.286 39.348 39.000 0.104 0.000 1.067 4 F HN 0.582 nan 8.300 nan 0.000 0.564 5 N N 7.791 126.255 118.700 -0.394 0.000 2.648 5 N HA 0.298 5.038 4.740 0.000 0.000 0.261 5 N C -2.151 172.902 175.510 -0.762 0.000 1.138 5 N CA -1.890 50.880 53.050 -0.468 0.000 0.804 5 N CB 1.359 39.605 38.487 -0.402 0.000 1.237 5 N HN 0.217 nan 8.380 nan 0.000 0.532 6 P HA -0.204 nan 4.420 nan 0.000 0.218 6 P C 1.155 178.395 177.300 -0.100 0.000 1.147 6 P CA 0.963 63.939 63.100 -0.205 0.000 0.827 6 P CB 0.324 32.105 31.700 0.136 0.000 0.778 7 V N -0.105 119.716 119.914 -0.156 0.000 2.970 7 V HA -0.114 4.006 4.120 0.000 0.000 0.260 7 V C 1.582 177.530 176.094 -0.244 0.000 1.100 7 V CA 1.900 64.113 62.300 -0.145 0.000 1.122 7 V CB -0.803 30.973 31.823 -0.077 0.000 0.721 7 V HN 0.171 nan 8.190 nan 0.000 0.483 8 D N -2.481 117.729 120.400 -0.316 0.000 2.482 8 D HA 0.118 4.758 4.640 0.000 0.000 0.251 8 D C 0.584 176.750 176.300 -0.224 0.000 1.073 8 D CA 0.093 53.964 54.000 -0.214 0.000 0.892 8 D CB 0.242 40.875 40.800 -0.279 0.000 1.202 8 D HN 0.494 nan 8.370 nan 0.000 0.496 9 H N 1.636 120.569 119.070 -0.228 0.000 2.517 9 H HA 0.297 4.853 4.556 0.000 0.000 0.317 9 H C -2.212 173.132 175.328 0.026 0.000 1.080 9 H CA -1.974 53.944 56.048 -0.216 0.000 1.301 9 H CB 1.358 30.753 29.762 -0.613 0.000 1.425 9 H HN -0.153 nan 8.280 nan 0.000 0.471 10 P HA -0.039 nan 4.420 nan 0.000 0.268 10 P C -0.573 176.972 177.300 0.409 0.000 1.208 10 P CA 0.642 63.857 63.100 0.191 0.000 0.777 10 P CB 0.612 32.358 31.700 0.077 0.000 0.875 11 H N -0.807 118.375 119.070 0.185 0.000 2.921 11 H HA 0.442 4.998 4.556 0.000 0.000 0.287 11 H C -1.258 174.175 175.328 0.175 0.000 1.434 11 H CA -0.993 55.192 56.048 0.228 0.000 1.178 11 H CB 0.597 30.591 29.762 0.387 0.000 1.836 11 H HN 0.304 nan 8.280 nan 0.000 0.495 12 R N 0.874 121.525 120.500 0.252 0.000 2.637 12 R HA 0.643 4.983 4.340 0.000 0.000 0.291 12 R C -0.283 176.386 176.300 0.616 0.000 0.963 12 R CA -0.891 55.384 56.100 0.293 0.000 0.901 12 R CB 2.532 32.973 30.300 0.234 0.000 1.160 12 R HN 0.477 nan 8.270 nan 0.000 0.457 13 R N 1.415 122.260 120.500 0.575 0.000 2.637 13 R HA 0.277 4.617 4.340 0.000 0.000 0.291 13 R C -1.220 175.278 176.300 0.330 0.000 0.963 13 R CA -0.902 55.503 56.100 0.509 0.000 0.901 13 R CB 1.621 32.017 30.300 0.159 0.000 1.160 13 R HN 0.478 nan 8.270 nan 0.000 0.457 14 Y N 1.773 121.942 120.300 -0.217 0.000 2.310 14 Y HA 0.189 4.739 4.550 0.000 0.000 0.326 14 Y C -0.234 175.437 175.900 -0.382 0.000 1.151 14 Y CA -0.691 56.901 58.100 -0.847 0.000 1.195 14 Y CB 1.068 38.818 38.460 -1.184 0.000 1.210 14 Y HN 0.449 nan 8.280 nan 0.000 0.483 15 N N 7.500 125.527 118.700 -1.123 0.000 2.546 15 N HA 0.272 5.012 4.740 0.000 0.000 0.238 15 N C -2.278 172.366 175.510 -1.443 0.000 0.984 15 N CA -2.549 49.786 53.050 -1.192 0.000 0.935 15 N CB 1.461 39.497 38.487 -0.752 0.000 1.122 15 N HN 0.376 nan 8.380 nan 0.000 0.510 16 P HA -0.072 nan 4.420 nan 0.000 0.226 16 P C 1.315 178.205 177.300 -0.684 0.000 1.153 16 P CA 0.753 63.350 63.100 -0.839 0.000 0.777 16 P CB 0.615 31.927 31.700 -0.647 0.000 0.794 17 L N -0.384 120.372 121.223 -0.779 0.000 2.240 17 L HA -0.007 4.333 4.340 0.000 0.000 0.211 17 L C 2.195 178.861 176.870 -0.339 0.000 1.106 17 L CA 1.969 56.534 54.840 -0.459 0.000 0.793 17 L CB -0.830 41.064 42.059 -0.274 0.000 0.927 17 L HN 0.143 nan 8.230 nan 0.000 0.446 18 T N -5.755 108.545 114.554 -0.424 0.000 3.004 18 T HA 0.267 4.617 4.350 0.000 0.000 0.266 18 T C 1.309 175.814 174.700 -0.324 0.000 0.986 18 T CA 0.407 62.329 62.100 -0.297 0.000 0.902 18 T CB 0.950 69.674 68.868 -0.240 0.000 1.118 18 T HN 0.287 nan 8.240 nan 0.000 0.522 19 G N 1.818 110.298 108.800 -0.534 0.000 2.160 19 G HA2 -0.213 3.747 3.960 0.000 0.000 0.251 19 G HA3 -0.213 3.747 3.960 0.000 0.000 0.251 19 G C -0.253 174.412 174.900 -0.391 0.000 1.008 19 G CA 0.328 45.166 45.100 -0.437 0.000 0.724 19 G HN 0.743 nan 8.290 nan 0.000 0.514 20 Q N -1.809 117.636 119.800 -0.591 0.000 2.378 20 Q HA 0.670 5.010 4.340 0.000 0.000 0.276 20 Q C -0.566 175.177 176.000 -0.429 0.000 1.083 20 Q CA -0.982 54.643 55.803 -0.296 0.000 0.856 20 Q CB 1.462 30.109 28.738 -0.152 0.000 1.383 20 Q HN 0.303 nan 8.270 nan 0.000 0.458 21 W N 0.556 121.869 121.300 0.021 0.000 2.516 21 W HA 0.532 5.192 4.660 0.000 0.000 0.343 21 W C -0.675 175.862 176.519 0.031 0.000 1.094 21 W CA -0.411 56.984 57.345 0.084 0.000 1.250 21 W CB 0.894 30.435 29.460 0.135 0.000 1.308 21 W HN 0.346 nan 8.180 nan 0.000 0.588 22 I N 3.072 123.818 120.570 0.294 0.000 2.466 22 I HA 0.218 4.388 4.170 0.000 0.000 0.289 22 I C -0.780 175.416 176.117 0.132 0.000 1.026 22 I CA -0.971 60.417 61.300 0.146 0.000 1.078 22 I CB 1.265 39.308 38.000 0.071 0.000 1.249 22 I HN 0.110 nan 8.210 nan 0.000 0.429 23 L N 8.262 129.535 121.223 0.083 0.000 2.281 23 L HA 0.572 4.913 4.340 0.000 0.000 0.285 23 L C -0.672 176.145 176.870 -0.088 0.000 1.074 23 L CA 0.034 54.888 54.840 0.022 0.000 0.817 23 L CB 0.865 42.972 42.059 0.079 0.000 1.168 23 L HN 0.369 nan 8.230 nan 0.000 0.434 24 V N 4.443 124.222 119.914 -0.226 0.000 2.370 24 V HA 0.466 4.586 4.120 0.000 0.000 0.283 24 V C 0.270 176.231 176.094 -0.221 0.000 1.023 24 V CA -0.369 61.754 62.300 -0.295 0.000 0.857 24 V CB 1.186 32.668 31.823 -0.569 0.000 0.985 24 V HN 0.837 nan 8.190 nan 0.000 0.443 25 S N 6.385 121.996 115.700 -0.148 0.000 2.259 25 S HA 0.392 4.862 4.470 0.000 0.000 0.181 25 S C -1.290 173.233 174.600 -0.128 0.000 1.589 25 S CA -1.209 56.929 58.200 -0.103 0.000 1.234 25 S CB 1.126 64.276 63.200 -0.083 0.000 1.119 25 S HN 0.671 nan 8.310 nan 0.000 0.458 26 P HA -0.144 nan 4.420 nan 0.000 0.221 26 P C 0.388 177.381 177.300 -0.510 0.000 1.141 26 P CA 1.378 64.246 63.100 -0.387 0.000 0.794 26 P CB -0.045 31.363 31.700 -0.488 0.000 0.764 27 H N -2.457 116.601 119.070 -0.021 0.000 3.058 27 H HA 0.261 4.817 4.556 0.000 0.000 0.266 27 H C 1.877 177.202 175.328 -0.004 0.000 1.135 27 H CA -0.381 55.660 56.048 -0.012 0.000 1.174 27 H CB 0.340 30.094 29.762 -0.013 0.000 1.581 27 H HN -0.013 nan 8.280 nan 0.000 0.553 28 R N 1.239 121.775 120.500 0.060 0.000 2.154 28 R HA -0.077 4.263 4.340 0.000 0.000 0.248 28 R C 1.837 178.173 176.300 0.060 0.000 1.155 28 R CA 1.054 57.181 56.100 0.044 0.000 0.979 28 R CB -0.337 29.966 30.300 0.005 0.000 0.869 28 R HN 0.254 nan 8.270 nan 0.000 0.452 29 A N 0.650 123.501 122.820 0.051 0.000 2.216 29 A HA -0.110 4.210 4.320 0.000 0.000 0.214 29 A C 1.843 179.475 177.584 0.079 0.000 1.160 29 A CA 0.987 53.056 52.037 0.053 0.000 0.725 29 A CB -0.171 18.845 19.000 0.026 0.000 0.784 29 A HN 0.215 nan 8.150 nan 0.000 0.472 30 K N 0.230 120.684 120.400 0.090 0.000 2.366 30 K HA -0.040 4.280 4.320 0.000 0.000 0.198 30 K C 1.144 177.792 176.600 0.078 0.000 1.044 30 K CA 0.217 56.551 56.287 0.080 0.000 0.973 30 K CB -0.012 32.528 32.500 0.067 0.000 0.767 30 K HN 0.723 nan 8.250 nan 0.000 0.475 31 R N 1.995 122.550 120.500 0.091 0.000 2.827 31 R HA 0.086 4.426 4.340 0.000 0.000 0.269 31 R C -2.462 173.915 176.300 0.128 0.000 1.048 31 R CA -1.261 54.897 56.100 0.096 0.000 1.173 31 R CB -0.724 29.637 30.300 0.103 0.000 1.070 31 R HN -0.212 nan 8.270 nan 0.000 0.498 32 P HA -0.006 nan 4.420 nan 0.000 0.276 32 P C -1.169 176.238 177.300 0.178 0.000 1.230 32 P CA -0.096 63.071 63.100 0.110 0.000 0.776 32 P CB 0.437 32.161 31.700 0.041 0.000 0.888 33 W N 4.925 126.230 121.300 0.008 0.000 2.296 33 W HA 0.219 4.879 4.660 0.000 0.000 0.316 33 W C -0.635 175.885 176.519 0.001 0.000 1.022 33 W CA -0.480 56.871 57.345 0.009 0.000 1.324 33 W CB 1.326 30.802 29.460 0.028 0.000 1.227 33 W HN 0.451 nan 8.180 nan 0.000 0.409 34 Q N 4.060 123.483 119.800 -0.627 0.000 2.141 34 Q HA 0.239 4.579 4.340 0.000 0.000 0.248 34 Q C 0.733 176.293 176.000 -0.734 0.000 0.834 34 Q CA -0.324 55.177 55.803 -0.502 0.000 1.096 34 Q CB 1.557 30.142 28.738 -0.255 0.000 1.189 34 Q HN 0.463 nan 8.270 nan 0.000 0.471 35 G N 0.927 108.832 108.800 -1.491 0.000 2.736 35 G HA2 0.626 4.586 3.960 0.000 0.000 0.229 35 G HA3 0.626 4.586 3.960 0.000 0.000 0.229 35 G C -0.475 174.265 174.900 -0.267 0.000 1.380 35 G CA -0.461 43.976 45.100 -1.105 0.000 1.040 35 G HN 0.306 nan 8.290 nan 0.000 0.568 36 A N -0.839 122.074 122.820 0.154 0.000 2.587 36 A HA 0.398 4.718 4.320 0.000 0.000 0.235 36 A C 0.238 178.146 177.584 0.541 0.000 1.044 36 A CA 0.676 52.940 52.037 0.379 0.000 0.754 36 A CB 0.210 19.555 19.000 0.576 0.000 0.968 36 A HN 0.479 nan 8.150 nan 0.000 0.509 37 Q N 1.388 121.373 119.800 0.309 0.000 2.333 37 Q HA 0.355 4.695 4.340 0.000 0.000 0.265 37 Q C -0.418 175.683 176.000 0.168 0.000 0.989 37 Q CA -0.354 55.595 55.803 0.243 0.000 0.842 37 Q CB 0.913 29.747 28.738 0.160 0.000 1.262 37 Q HN 0.740 nan 8.270 nan 0.000 0.451 38 E N 1.457 121.731 120.200 0.124 0.000 2.408 38 E HA 0.127 4.477 4.350 0.000 0.000 0.259 38 E C -0.534 176.095 176.600 0.048 0.000 1.110 38 E CA 0.178 56.619 56.400 0.068 0.000 0.929 38 E CB 0.773 30.479 29.700 0.009 0.000 0.971 38 E HN 0.459 nan 8.360 nan 0.000 0.438 39 T N 3.777 118.352 114.554 0.035 0.000 3.042 39 T HA 0.299 4.649 4.350 0.000 0.000 0.356 39 T C -2.290 172.422 174.700 0.020 0.000 1.233 39 T CA -1.464 60.654 62.100 0.030 0.000 1.038 39 T CB 0.508 69.397 68.868 0.035 0.000 1.089 39 T HN 0.129 nan 8.240 nan 0.000 0.531 40 P HA 0.289 nan 4.420 nan 0.000 0.265 40 P C -0.288 177.032 177.300 0.035 0.000 1.193 40 P CA -0.402 62.714 63.100 0.028 0.000 0.765 40 P CB 0.363 32.083 31.700 0.034 0.000 0.823 41 A N 3.678 126.522 122.820 0.040 0.000 2.531 41 A HA 0.182 4.502 4.320 0.000 0.000 0.236 41 A C 0.471 178.090 177.584 0.058 0.000 1.062 41 A CA -0.125 51.937 52.037 0.042 0.000 0.760 41 A CB -0.284 18.742 19.000 0.043 0.000 0.995 41 A HN 0.586 nan 8.150 nan 0.000 0.501 42 K N 2.024 122.454 120.400 0.050 0.000 2.154 42 K HA 0.323 4.643 4.320 0.000 0.000 0.264 42 K C 0.743 177.386 176.600 0.071 0.000 1.008 42 K CA -0.220 56.101 56.287 0.056 0.000 0.937 42 K CB 0.696 33.223 32.500 0.045 0.000 1.002 42 K HN 0.796 nan 8.250 nan 0.000 0.469 43 Q N 0.900 120.749 119.800 0.083 0.000 1.822 43 Q HA -0.025 4.315 4.340 0.000 0.000 0.251 43 Q C 0.117 176.160 176.000 0.071 0.000 0.969 43 Q CA 0.254 56.117 55.803 0.100 0.000 0.875 43 Q CB -0.697 28.110 28.738 0.116 0.000 0.917 43 Q HN 0.354 nan 8.270 nan 0.000 0.428 44 V N 2.616 122.568 119.914 0.064 0.000 2.969 44 V HA -0.144 3.976 4.120 0.000 0.000 0.276 44 V C -0.335 175.790 176.094 0.052 0.000 0.993 44 V CA 0.589 62.920 62.300 0.052 0.000 1.180 44 V CB -1.497 30.354 31.823 0.045 0.000 0.804 44 V HN 0.188 nan 8.190 nan 0.000 0.445 45 L N 8.410 129.665 121.223 0.053 0.000 2.362 45 L HA 0.747 5.087 4.340 0.000 0.000 0.271 45 L C -1.996 174.921 176.870 0.077 0.000 1.002 45 L CA -1.492 53.392 54.840 0.074 0.000 0.818 45 L CB 2.494 44.589 42.059 0.059 0.000 1.298 45 L HN 0.346 nan 8.230 nan 0.000 0.420 46 P HA 0.299 nan 4.420 nan 0.000 0.284 46 P C -0.292 177.073 177.300 0.108 0.000 1.258 46 P CA -0.561 62.581 63.100 0.071 0.000 0.824 46 P CB 1.478 33.191 31.700 0.022 0.000 1.038 47 A N 1.229 124.102 122.820 0.089 0.000 1.969 47 A HA -0.100 4.220 4.320 0.000 0.000 0.218 47 A C 1.038 178.727 177.584 0.175 0.000 1.169 47 A CA 1.271 53.374 52.037 0.111 0.000 0.635 47 A CB -0.754 18.291 19.000 0.075 0.000 0.810 47 A HN 0.728 nan 8.150 nan 0.000 0.445 48 H N -0.327 118.755 119.070 0.019 0.000 2.667 48 H HA 0.391 4.947 4.556 0.000 0.000 0.353 48 H C -2.074 173.162 175.328 -0.154 0.000 1.072 48 H CA -0.643 55.386 56.048 -0.032 0.000 1.214 48 H CB 1.534 31.270 29.762 -0.044 0.000 1.600 48 H HN 0.198 nan 8.280 nan 0.000 0.527 49 D N 6.490 126.285 120.400 -1.007 0.000 2.349 49 D HA 0.201 4.841 4.640 0.000 0.000 0.232 49 D C -1.785 174.074 176.300 -0.736 0.000 1.071 49 D CA -2.491 51.014 54.000 -0.825 0.000 0.832 49 D CB 2.298 42.455 40.800 -1.072 0.000 1.086 49 D HN 0.287 nan 8.370 nan 0.000 0.504 50 P HA -0.079 nan 4.420 nan 0.000 0.218 50 P C 0.344 177.565 177.300 -0.131 0.000 1.148 50 P CA 1.062 64.099 63.100 -0.105 0.000 0.822 50 P CB 0.494 32.178 31.700 -0.026 0.000 0.784 51 D N -1.522 118.753 120.400 -0.208 0.000 2.355 51 D HA -0.014 4.626 4.640 0.000 0.000 0.206 51 D C 0.574 176.676 176.300 -0.331 0.000 1.010 51 D CA 0.054 53.919 54.000 -0.226 0.000 0.875 51 D CB -0.691 39.978 40.800 -0.218 0.000 0.966 51 D HN 0.127 nan 8.370 nan 0.000 0.512 52 C N 1.899 121.016 119.300 -0.304 0.000 2.517 52 C HA -0.085 4.375 4.460 0.000 0.000 0.403 52 C C 1.656 176.590 174.990 -0.094 0.000 1.467 52 C CA -0.336 58.560 59.018 -0.202 0.000 1.542 52 C CB -1.413 26.264 27.740 -0.105 0.000 2.482 52 C HN 0.112 nan 8.230 nan 0.000 0.610 53 F N 4.133 124.108 119.950 0.042 0.000 2.604 53 F HA 0.080 4.607 4.527 0.000 0.000 0.298 53 F C 1.619 177.430 175.800 0.018 0.000 1.131 53 F CA 0.876 58.895 58.000 0.032 0.000 1.457 53 F CB -0.365 38.676 39.000 0.068 0.000 1.095 53 F HN 0.470 nan 8.300 nan 0.000 0.574 54 L N -1.870 119.468 121.223 0.193 0.000 2.640 54 L HA 0.134 4.474 4.340 0.000 0.000 0.230 54 L C 0.739 177.515 176.870 -0.157 0.000 1.123 54 L CA -0.005 54.868 54.840 0.055 0.000 0.900 54 L CB -0.536 41.561 42.059 0.063 0.000 1.146 54 L HN -0.044 nan 8.230 nan 0.000 0.484 55 C N 0.590 119.854 119.300 -0.059 0.000 2.595 55 C HA 0.610 5.070 4.460 0.000 0.000 0.384 55 C C 1.260 176.311 174.990 0.102 0.000 1.289 55 C CA -1.205 57.822 59.018 0.015 0.000 2.372 55 C CB 0.440 28.110 27.740 -0.116 0.000 2.593 55 C HN 0.504 nan 8.230 nan 0.000 0.639 56 A N 1.958 124.757 122.820 -0.036 0.000 2.498 56 A HA 0.446 4.766 4.320 0.000 0.000 0.239 56 A C 1.335 178.894 177.584 -0.043 0.000 1.068 56 A CA 0.684 52.574 52.037 -0.246 0.000 0.766 56 A CB -0.579 18.011 19.000 -0.682 0.000 1.003 56 A HN 2.309 nan 8.150 nan 0.000 0.497 57 G N 1.722 110.482 108.800 -0.067 0.000 2.168 57 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 57 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 57 G C 0.052 174.958 174.900 0.010 0.000 0.997 57 G CA 0.555 45.625 45.100 -0.050 0.000 0.708 57 G HN 0.871 nan 8.290 nan 0.000 0.520 58 N N -0.778 117.951 118.700 0.050 0.000 2.443 58 N HA 0.645 5.385 4.740 0.000 0.000 0.293 58 N C 0.359 175.905 175.510 0.060 0.000 1.159 58 N CA 0.028 53.122 53.050 0.074 0.000 0.904 58 N CB 1.896 40.440 38.487 0.094 0.000 1.214 58 N HN 0.604 nan 8.380 nan 0.000 0.513 59 V N -0.847 119.120 119.914 0.088 0.000 2.567 59 V HA 0.552 4.672 4.120 0.000 0.000 0.289 59 V C 0.809 176.998 176.094 0.159 0.000 1.049 59 V CA -0.823 61.522 62.300 0.075 0.000 0.969 59 V CB 0.938 32.796 31.823 0.059 0.000 0.995 59 V HN 0.425 nan 8.190 nan 0.000 0.471 60 R N 1.865 122.373 120.500 0.013 0.000 2.652 60 R HA 0.324 4.664 4.340 0.000 0.000 0.271 60 R C 1.323 177.355 176.300 -0.447 0.000 1.129 60 R CA -0.087 55.924 56.100 -0.149 0.000 1.200 60 R CB 1.049 31.220 30.300 -0.215 0.000 1.146 60 R HN 0.650 nan 8.270 nan 0.000 0.581 61 V N 0.938 120.181 119.914 -1.118 0.000 2.568 61 V HA -0.222 3.898 4.120 0.000 0.000 0.253 61 V C 1.931 177.866 176.094 -0.265 0.000 1.072 61 V CA 2.660 64.416 62.300 -0.906 0.000 1.084 61 V CB -0.498 30.868 31.823 -0.762 0.000 0.676 61 V HN 1.004 nan 8.190 nan 0.000 0.469 62 T N -3.388 111.051 114.554 -0.191 0.000 3.129 62 T HA 0.357 4.707 4.350 0.000 0.000 0.251 62 T C 1.497 176.153 174.700 -0.074 0.000 1.117 62 T CA 0.822 62.861 62.100 -0.103 0.000 1.034 62 T CB 0.500 69.292 68.868 -0.127 0.000 0.968 62 T HN 1.138 nan 8.240 nan 0.000 0.526 63 G N 1.218 109.977 108.800 -0.068 0.000 2.217 63 G HA2 -0.205 3.755 3.960 0.000 0.000 0.246 63 G HA3 -0.205 3.755 3.960 0.000 0.000 0.246 63 G C -0.250 174.627 174.900 -0.038 0.000 0.990 63 G CA -0.089 44.994 45.100 -0.030 0.000 0.627 63 G HN 0.576 nan 8.290 nan 0.000 0.522 64 D N 1.093 121.454 120.400 -0.065 0.000 2.389 64 D HA 0.334 4.974 4.640 0.000 0.000 0.247 64 D C 0.428 176.689 176.300 -0.064 0.000 1.128 64 D CA 0.406 54.367 54.000 -0.064 0.000 0.884 64 D CB 1.213 41.962 40.800 -0.084 0.000 1.194 64 D HN 0.347 nan 8.370 nan 0.000 0.441 65 K N 2.098 122.469 120.400 -0.049 0.000 2.156 65 K HA 0.148 4.468 4.320 0.000 0.000 0.271 65 K C -0.192 176.361 176.600 -0.078 0.000 0.995 65 K CA -0.713 55.547 56.287 -0.046 0.000 0.890 65 K CB 0.808 33.290 32.500 -0.030 0.000 1.073 65 K HN 0.291 nan 8.250 nan 0.000 0.454 66 N N 4.007 122.649 118.700 -0.097 0.000 2.530 66 N HA 0.255 4.995 4.740 0.000 0.000 0.277 66 N C -2.423 172.987 175.510 -0.166 0.000 1.168 66 N CA -1.352 51.584 53.050 -0.190 0.000 0.979 66 N CB 0.574 38.941 38.487 -0.200 0.000 1.141 66 N HN 0.418 nan 8.380 nan 0.000 0.459 67 P HA 0.099 nan 4.420 nan 0.000 0.274 67 P C -0.410 176.837 177.300 -0.089 0.000 1.260 67 P CA -0.166 62.857 63.100 -0.128 0.000 0.793 67 P CB 0.581 32.208 31.700 -0.120 0.000 1.048 68 D N 0.096 120.451 120.400 -0.076 0.000 3.032 68 D HA 0.034 4.674 4.640 0.000 0.000 0.241 68 D C 0.286 176.524 176.300 -0.104 0.000 1.196 68 D CA 0.082 54.010 54.000 -0.119 0.000 0.927 68 D CB -1.120 39.622 40.800 -0.098 0.000 1.129 68 D HN 0.409 nan 8.370 nan 0.000 0.458 69 Y N -0.289 119.929 120.300 -0.136 0.000 2.597 69 Y HA 0.087 4.637 4.550 0.000 0.000 0.336 69 Y C 1.379 177.274 175.900 -0.008 0.000 1.216 69 Y CA -0.222 57.833 58.100 -0.075 0.000 1.463 69 Y CB 0.578 38.970 38.460 -0.114 0.000 1.303 69 Y HN -0.094 nan 8.280 nan 0.000 0.576 70 T N -0.089 114.539 114.554 0.124 0.000 2.955 70 T HA 0.458 4.808 4.350 0.000 0.000 0.251 70 T C 0.862 175.653 174.700 0.150 0.000 1.002 70 T CA 0.184 62.317 62.100 0.056 0.000 0.970 70 T CB -0.016 68.865 68.868 0.021 0.000 1.091 70 T HN 0.874 nan 8.240 nan 0.000 0.495 71 G N 1.956 110.904 108.800 0.247 0.000 3.414 71 G HA2 0.518 4.478 3.960 0.000 0.000 0.196 71 G HA3 0.518 4.478 3.960 0.000 0.000 0.196 71 G C 0.077 175.157 174.900 0.300 0.000 1.486 71 G CA 0.202 45.423 45.100 0.202 0.000 0.811 71 G HN 0.590 nan 8.290 nan 0.000 0.704 72 T N -2.655 112.013 114.554 0.189 0.000 2.881 72 T HA 0.570 4.920 4.350 0.000 0.000 0.278 72 T C -1.123 173.631 174.700 0.089 0.000 0.982 72 T CA -0.423 61.768 62.100 0.152 0.000 0.989 72 T CB 1.850 70.753 68.868 0.058 0.000 1.058 72 T HN 0.685 nan 8.240 nan 0.000 0.529 73 Y N 0.095 120.243 120.300 -0.252 0.000 2.441 73 Y HA 0.580 5.130 4.550 0.000 0.000 0.334 73 Y C -1.973 173.826 175.900 -0.169 0.000 1.061 73 Y CA -1.602 56.271 58.100 -0.378 0.000 1.032 73 Y CB 1.400 39.135 38.460 -1.208 0.000 1.266 73 Y HN 0.703 nan 8.280 nan 0.000 0.441 74 V N 7.835 127.423 119.914 -0.545 0.000 2.604 74 V HA 0.671 4.791 4.120 0.000 0.000 0.305 74 V C -0.957 174.821 176.094 -0.526 0.000 1.043 74 V CA -0.709 61.274 62.300 -0.529 0.000 0.888 74 V CB 1.471 33.150 31.823 -0.241 0.000 0.995 74 V HN 0.649 nan 8.190 nan 0.000 0.429 75 F N 0.484 120.082 119.950 -0.587 0.000 2.662 75 F HA 0.717 5.244 4.527 0.000 0.000 0.312 75 F C -0.181 175.494 175.800 -0.207 0.000 1.113 75 F CA -0.976 56.806 58.000 -0.363 0.000 0.951 75 F CB 1.274 40.057 39.000 -0.361 0.000 1.344 75 F HN 0.261 nan 8.300 nan 0.000 0.462 76 T N 2.444 116.996 114.554 -0.003 0.000 2.834 76 T HA 0.073 4.423 4.350 0.000 0.000 0.298 76 T C 0.084 174.755 174.700 -0.048 0.000 0.966 76 T CA -0.147 61.905 62.100 -0.080 0.000 1.141 76 T CB -0.178 68.676 68.868 -0.024 0.000 0.905 76 T HN 0.648 nan 8.240 nan 0.000 0.535 77 N N 2.983 121.569 118.700 -0.189 0.000 2.357 77 N HA -0.090 4.650 4.740 0.000 0.000 0.257 77 N C 0.809 176.314 175.510 -0.008 0.000 1.250 77 N CA 0.151 53.143 53.050 -0.096 0.000 0.862 77 N CB 0.616 39.047 38.487 -0.092 0.000 1.066 77 N HN 0.517 nan 8.380 nan 0.000 0.468 78 D N 2.417 122.870 120.400 0.088 0.000 2.264 78 D HA -0.126 4.514 4.640 0.000 0.000 0.208 78 D C -0.100 175.832 176.300 -0.614 0.000 0.966 78 D CA 1.267 55.148 54.000 -0.198 0.000 0.864 78 D CB 0.080 40.790 40.800 -0.149 0.000 0.933 78 D HN 0.468 nan 8.370 nan 0.000 0.499 79 F N 0.362 120.300 119.950 -0.021 0.000 2.564 79 F HA 0.399 4.926 4.527 0.000 0.000 0.329 79 F C 0.261 175.997 175.800 -0.107 0.000 1.458 79 F CA -0.962 57.011 58.000 -0.046 0.000 1.117 79 F CB 0.507 39.499 39.000 -0.014 0.000 1.383 79 F HN -0.267 nan 8.300 nan 0.000 0.571 80 A N 0.505 123.267 122.820 -0.097 0.000 2.531 80 A HA 0.459 4.779 4.320 0.000 0.000 0.236 80 A C 1.411 178.811 177.584 -0.307 0.000 1.062 80 A CA 0.601 52.499 52.037 -0.232 0.000 0.760 80 A CB 0.393 19.262 19.000 -0.219 0.000 0.995 80 A HN 0.745 nan 8.150 nan 0.000 0.501 81 A N 2.300 124.742 122.820 -0.630 0.000 2.119 81 A HA 0.421 4.741 4.320 0.000 0.000 0.216 81 A C 0.582 177.946 177.584 -0.367 0.000 1.152 81 A CA 0.840 52.511 52.037 -0.610 0.000 0.708 81 A CB -0.285 17.952 19.000 -1.271 0.000 0.805 81 A HN 0.712 nan 8.150 nan 0.000 0.460 82 L N -0.788 120.230 121.223 -0.343 0.000 2.376 82 L HA 0.605 4.945 4.340 0.000 0.000 0.258 82 L C -0.664 176.123 176.870 -0.138 0.000 1.013 82 L CA -0.569 54.169 54.840 -0.170 0.000 0.822 82 L CB 2.088 44.061 42.059 -0.144 0.000 1.388 82 L HN 0.086 nan 8.230 nan 0.000 0.413 83 M N 0.097 119.661 119.600 -0.060 0.000 2.530 83 M HA 0.296 4.776 4.480 0.000 0.000 0.307 83 M C 0.834 177.156 176.300 0.036 0.000 1.161 83 M CA -0.577 54.705 55.300 -0.029 0.000 0.903 83 M CB 1.840 34.427 32.600 -0.021 0.000 1.711 83 M HN 0.714 nan 8.290 nan 0.000 0.451 84 S N 0.149 115.891 115.700 0.070 0.000 2.447 84 S HA -0.115 4.355 4.470 0.000 0.000 0.233 84 S C 0.484 175.146 174.600 0.103 0.000 1.006 84 S CA 1.583 59.876 58.200 0.154 0.000 0.957 84 S CB -0.416 62.868 63.200 0.139 0.000 0.773 84 S HN 0.746 nan 8.310 nan 0.000 0.507 85 D N -0.165 120.270 120.400 0.059 0.000 2.740 85 D HA 0.191 4.831 4.640 0.000 0.000 0.301 85 D C -0.436 175.884 176.300 0.033 0.000 1.408 85 D CA -0.424 53.602 54.000 0.044 0.000 0.808 85 D CB -0.731 40.084 40.800 0.025 0.000 1.128 85 D HN 0.064 nan 8.370 nan 0.000 0.465 86 T N 2.453 117.030 114.554 0.038 0.000 2.937 86 T HA 0.212 4.562 4.350 0.000 0.000 0.316 86 T C -2.213 172.503 174.700 0.027 0.000 1.079 86 T CA -0.410 61.706 62.100 0.026 0.000 1.131 86 T CB 0.679 69.566 68.868 0.030 0.000 1.000 86 T HN 0.100 nan 8.240 nan 0.000 0.549 87 P HA 0.181 nan 4.420 nan 0.000 0.269 87 P C -0.357 176.953 177.300 0.016 0.000 1.215 87 P CA -0.443 62.665 63.100 0.014 0.000 0.780 87 P CB 0.378 32.082 31.700 0.007 0.000 0.898 88 D N 0.058 120.467 120.400 0.015 0.000 2.414 88 D HA 0.257 4.897 4.640 0.000 0.000 0.242 88 D C 0.337 176.638 176.300 0.001 0.000 1.129 88 D CA 0.399 54.406 54.000 0.013 0.000 0.885 88 D CB 0.304 41.109 40.800 0.010 0.000 1.198 88 D HN 0.289 nan 8.370 nan 0.000 0.437 89 A N 3.267 126.084 122.820 -0.005 0.000 2.340 89 A HA 0.467 4.787 4.320 0.000 0.000 0.268 89 A C -2.136 175.436 177.584 -0.019 0.000 1.100 89 A CA -1.199 50.829 52.037 -0.015 0.000 0.803 89 A CB 0.158 19.142 19.000 -0.026 0.000 1.043 89 A HN 0.351 nan 8.150 nan 0.000 0.488 90 P HA 0.182 nan 4.420 nan 0.000 0.271 90 P C -0.214 177.061 177.300 -0.041 0.000 1.380 90 P CA 0.045 63.127 63.100 -0.029 0.000 0.992 90 P CB 0.108 31.792 31.700 -0.026 0.000 1.230 91 E N 2.495 122.666 120.200 -0.049 0.000 2.422 91 E HA 0.315 4.665 4.350 0.000 0.000 0.260 91 E C 0.119 176.650 176.600 -0.114 0.000 1.108 91 E CA 0.227 56.584 56.400 -0.071 0.000 0.943 91 E CB 0.476 30.134 29.700 -0.070 0.000 0.961 91 E HN 0.546 nan 8.360 nan 0.000 0.443 92 S N 1.096 116.704 115.700 -0.154 0.000 2.656 92 S HA 0.203 4.673 4.470 0.000 0.000 0.265 92 S C -0.244 174.227 174.600 -0.216 0.000 1.132 92 S CA -0.857 57.217 58.200 -0.210 0.000 0.819 92 S CB 0.648 63.793 63.200 -0.093 0.000 1.119 92 S HN 0.601 nan 8.310 nan 0.000 0.476 93 H N 0.376 119.445 119.070 -0.001 0.000 2.547 93 H HA 0.295 4.851 4.556 0.000 0.000 0.272 93 H C 0.169 175.496 175.328 -0.002 0.000 0.971 93 H CA 0.590 56.638 56.048 -0.001 0.000 1.245 93 H CB -0.460 29.302 29.762 0.001 0.000 1.440 93 H HN 0.734 nan 8.280 nan 0.000 0.540 94 D N 3.441 123.890 120.400 0.081 0.000 3.434 94 D HA -0.104 4.536 4.640 0.000 0.000 0.215 94 D C -1.396 174.931 176.300 0.045 0.000 1.157 94 D CA -0.415 53.613 54.000 0.047 0.000 0.785 94 D CB 0.872 41.685 40.800 0.021 0.000 1.164 94 D HN 0.192 nan 8.370 nan 0.000 0.580 95 P HA -0.010 nan 4.420 nan 0.000 0.242 95 P C 1.205 178.515 177.300 0.016 0.000 1.197 95 P CA 0.521 63.636 63.100 0.025 0.000 0.765 95 P CB 0.366 32.077 31.700 0.018 0.000 0.936 96 L N -1.984 119.247 121.223 0.014 0.000 2.453 96 L HA 0.290 4.630 4.340 0.000 0.000 0.190 96 L C 1.321 178.193 176.870 0.005 0.000 1.093 96 L CA 0.477 55.322 54.840 0.008 0.000 0.834 96 L CB -0.189 41.874 42.059 0.006 0.000 1.090 96 L HN -0.200 nan 8.230 nan 0.000 0.489 97 M N 1.444 121.047 119.600 0.005 0.000 2.046 97 M HA 0.394 4.874 4.480 0.000 0.000 0.309 97 M C -0.938 175.362 176.300 -0.001 0.000 0.935 97 M CA -0.163 55.137 55.300 -0.000 0.000 0.915 97 M CB 1.690 34.289 32.600 -0.002 0.000 1.474 97 M HN 0.165 nan 8.290 nan 0.000 0.415 98 R N 2.071 122.569 120.500 -0.004 0.000 2.740 98 R HA 0.900 5.240 4.340 0.000 0.000 0.273 98 R C -1.275 175.014 176.300 -0.018 0.000 0.998 98 R CA -0.783 55.313 56.100 -0.007 0.000 0.900 98 R CB 1.609 31.913 30.300 0.006 0.000 1.223 98 R HN 0.829 nan 8.270 nan 0.000 0.466 99 C N -0.277 119.007 119.300 -0.026 0.000 3.044 99 C HA 0.742 5.202 4.460 0.000 0.000 0.315 99 C C -0.808 174.155 174.990 -0.046 0.000 1.320 99 C CA -0.704 58.290 59.018 -0.040 0.000 1.582 99 C CB 1.783 29.500 27.740 -0.038 0.000 2.039 99 C HN 0.953 nan 8.230 nan 0.000 0.466 100 Q N 0.540 120.298 119.800 -0.069 0.000 2.456 100 Q HA 0.528 4.868 4.340 0.000 0.000 0.283 100 Q C -0.728 175.218 176.000 -0.090 0.000 1.084 100 Q CA -0.402 55.357 55.803 -0.073 0.000 0.801 100 Q CB 2.618 31.301 28.738 -0.091 0.000 1.434 100 Q HN 0.868 nan 8.270 nan 0.000 0.419 101 S N 0.681 116.350 115.700 -0.051 0.000 2.568 101 S HA 0.420 4.890 4.470 0.000 0.000 0.282 101 S C -0.592 173.979 174.600 -0.048 0.000 1.338 101 S CA -0.337 57.849 58.200 -0.023 0.000 1.045 101 S CB 0.605 63.822 63.200 0.027 0.000 0.873 101 S HN 0.565 nan 8.310 nan 0.000 0.516 102 A N 3.503 126.327 122.820 0.006 0.000 2.457 102 A HA 0.624 4.944 4.320 0.000 0.000 0.283 102 A C -0.231 177.462 177.584 0.182 0.000 1.166 102 A CA -0.822 51.265 52.037 0.084 0.000 0.740 102 A CB 0.820 19.795 19.000 -0.043 0.000 1.181 102 A HN 0.773 nan 8.150 nan 0.000 0.446 103 R N 0.834 121.505 120.500 0.285 0.000 2.854 103 R HA 0.883 5.223 4.340 0.000 0.000 0.271 103 R C 0.383 176.758 176.300 0.125 0.000 0.996 103 R CA -0.023 56.202 56.100 0.207 0.000 0.961 103 R CB 2.383 32.822 30.300 0.232 0.000 1.182 103 R HN 1.264 nan 8.270 nan 0.000 0.479 104 G N -0.442 108.328 108.800 -0.049 0.000 2.368 104 G HA2 0.245 4.205 3.960 0.000 0.000 0.269 104 G HA3 0.245 4.205 3.960 0.000 0.000 0.269 104 G C -1.316 173.357 174.900 -0.378 0.000 1.291 104 G CA -0.080 44.688 45.100 -0.552 0.000 0.903 104 G HN 0.608 nan 8.290 nan 0.000 0.483 105 T N -1.387 112.922 114.554 -0.408 0.000 2.739 105 T HA 0.692 5.042 4.350 0.000 0.000 0.303 105 T C -1.585 172.966 174.700 -0.248 0.000 1.389 105 T CA 0.416 62.362 62.100 -0.256 0.000 1.001 105 T CB 1.410 70.186 68.868 -0.153 0.000 1.436 105 T HN 1.300 nan 8.240 nan 0.000 0.500 106 S N 1.226 116.778 115.700 -0.247 0.000 2.614 106 S HA 0.649 5.119 4.470 0.000 0.000 0.288 106 S C -0.976 173.535 174.600 -0.149 0.000 1.137 106 S CA -0.835 57.227 58.200 -0.230 0.000 0.992 106 S CB 1.398 64.247 63.200 -0.585 0.000 1.026 106 S HN 0.613 nan 8.310 nan 0.000 0.486 107 R N 1.300 121.743 120.500 -0.094 0.000 2.740 107 R HA 0.723 5.063 4.340 0.000 0.000 0.282 107 R C -1.229 174.873 176.300 -0.331 0.000 0.969 107 R CA -0.857 55.102 56.100 -0.235 0.000 0.918 107 R CB 1.832 32.020 30.300 -0.186 0.000 1.175 107 R HN 0.384 nan 8.270 nan 0.000 0.464 108 V N 4.230 123.738 119.914 -0.677 0.000 2.435 108 V HA 0.452 4.572 4.120 0.000 0.000 0.290 108 V C -0.131 175.576 176.094 -0.646 0.000 1.030 108 V CA -0.664 61.200 62.300 -0.725 0.000 0.881 108 V CB 1.651 32.790 31.823 -1.139 0.000 0.983 108 V HN 0.570 nan 8.190 nan 0.000 0.445 109 I N 3.646 123.995 120.570 -0.368 0.000 2.382 109 I HA 0.378 4.548 4.170 0.000 0.000 0.286 109 I C -0.280 175.711 176.117 -0.211 0.000 1.002 109 I CA -0.181 60.977 61.300 -0.238 0.000 1.135 109 I CB 1.326 39.309 38.000 -0.028 0.000 1.288 109 I HN 0.474 nan 8.210 nan 0.000 0.448 110 C N 5.756 124.985 119.300 -0.117 0.000 2.482 110 C HA 0.213 4.673 4.460 0.000 0.000 0.378 110 C C 1.689 176.772 174.990 0.155 0.000 1.284 110 C CA -0.438 58.597 59.018 0.027 0.000 1.826 110 C CB -0.543 27.283 27.740 0.143 0.000 2.473 110 C HN 0.685 nan 8.230 nan 0.000 0.562 111 F N 2.189 122.250 119.950 0.186 0.000 2.161 111 F HA -0.025 4.502 4.527 0.000 0.000 0.300 111 F C 1.707 177.595 175.800 0.148 0.000 1.089 111 F CA 1.438 59.501 58.000 0.106 0.000 1.282 111 F CB -0.662 38.379 39.000 0.068 0.000 1.010 111 F HN 0.716 nan 8.300 nan 0.000 0.485 112 S N -2.108 113.869 115.700 0.462 0.000 2.636 112 S HA 0.395 4.865 4.470 0.000 0.000 0.266 112 S C -2.598 172.346 174.600 0.572 0.000 1.147 112 S CA -0.852 57.600 58.200 0.420 0.000 0.815 112 S CB 1.647 64.990 63.200 0.238 0.000 1.119 112 S HN -0.204 nan 8.310 nan 0.000 0.470 113 P HA 0.146 nan 4.420 nan 0.000 0.235 113 P C -0.169 177.300 177.300 0.281 0.000 1.177 113 P CA 0.482 63.709 63.100 0.212 0.000 0.785 113 P CB -0.349 31.160 31.700 -0.319 0.000 0.885 114 D N 0.271 120.774 120.400 0.171 0.000 2.346 114 D HA -0.085 4.555 4.640 0.000 0.000 0.267 114 D C 1.065 177.338 176.300 -0.044 0.000 1.320 114 D CA 0.117 54.171 54.000 0.089 0.000 0.951 114 D CB 0.057 40.884 40.800 0.044 0.000 1.079 114 D HN 0.086 nan 8.370 nan 0.000 0.509 115 H N 2.201 121.183 119.070 -0.148 0.000 2.489 115 H HA -0.145 4.411 4.556 0.000 0.000 0.295 115 H C 1.672 176.837 175.328 -0.272 0.000 1.082 115 H CA 2.171 57.998 56.048 -0.370 0.000 1.295 115 H CB 0.503 30.209 29.762 -0.093 0.000 1.380 115 H HN 0.318 nan 8.280 nan 0.000 0.548 116 S N -1.576 114.041 115.700 -0.139 0.000 2.539 116 S HA 0.189 4.659 4.470 0.000 0.000 0.221 116 S C 0.423 174.959 174.600 -0.107 0.000 0.987 116 S CA -0.654 57.471 58.200 -0.125 0.000 0.929 116 S CB 0.395 63.589 63.200 -0.011 0.000 0.832 116 S HN 0.143 nan 8.310 nan 0.000 0.492 117 K N 3.459 123.800 120.400 -0.099 0.000 2.281 117 K HA 0.315 4.635 4.320 0.000 0.000 0.272 117 K C -0.057 176.516 176.600 -0.045 0.000 1.048 117 K CA -0.183 56.057 56.287 -0.079 0.000 0.898 117 K CB 1.388 33.858 32.500 -0.051 0.000 1.128 117 K HN 0.510 nan 8.250 nan 0.000 0.460 118 T N -0.365 114.155 114.554 -0.057 0.000 2.847 118 T HA 0.224 4.574 4.350 0.000 0.000 0.279 118 T C 1.790 176.495 174.700 0.009 0.000 0.984 118 T CA -0.837 61.279 62.100 0.028 0.000 0.988 118 T CB 0.663 69.541 68.868 0.017 0.000 1.040 118 T HN 0.425 nan 8.240 nan 0.000 0.528 119 L N 0.974 122.246 121.223 0.081 0.000 1.997 119 L HA -0.109 4.231 4.340 0.000 0.000 0.227 119 L C -0.159 176.677 176.870 -0.056 0.000 1.087 119 L CA 1.947 56.777 54.840 -0.017 0.000 0.797 119 L CB -1.953 40.125 42.059 0.032 0.000 0.902 119 L HN 0.619 nan 8.230 nan 0.000 0.441 120 P HA -0.156 nan 4.420 nan 0.000 0.226 120 P C 0.769 177.921 177.300 -0.247 0.000 1.146 120 P CA 1.402 64.455 63.100 -0.079 0.000 0.773 120 P CB -0.038 31.709 31.700 0.080 0.000 0.772 121 E N -0.961 119.055 120.200 -0.307 0.000 2.474 121 E HA 0.153 4.503 4.350 0.000 0.000 0.195 121 E C 0.631 177.128 176.600 -0.173 0.000 1.039 121 E CA -0.223 55.974 56.400 -0.337 0.000 0.881 121 E CB 0.063 29.523 29.700 -0.400 0.000 0.970 121 E HN 0.305 nan 8.360 nan 0.000 0.486 122 L N 1.343 122.490 121.223 -0.126 0.000 2.399 122 L HA 0.230 4.570 4.340 0.000 0.000 0.265 122 L C 0.701 177.521 176.870 -0.083 0.000 1.089 122 L CA -0.811 53.976 54.840 -0.088 0.000 0.802 122 L CB 1.172 43.183 42.059 -0.081 0.000 1.180 122 L HN -0.001 nan 8.230 nan 0.000 0.454 123 S N 0.190 115.851 115.700 -0.065 0.000 2.592 123 S HA 0.146 4.616 4.470 0.000 0.000 0.271 123 S C 1.061 175.623 174.600 -0.064 0.000 1.326 123 S CA -0.902 57.264 58.200 -0.056 0.000 1.024 123 S CB 1.518 64.694 63.200 -0.041 0.000 0.921 123 S HN 0.350 nan 8.310 nan 0.000 0.527 124 V N 2.262 122.142 119.914 -0.056 0.000 2.453 124 V HA -0.232 3.888 4.120 0.000 0.000 0.252 124 V C 2.823 178.879 176.094 -0.063 0.000 1.068 124 V CA 2.433 64.697 62.300 -0.060 0.000 1.070 124 V CB -1.692 30.106 31.823 -0.042 0.000 0.664 124 V HN 1.024 nan 8.190 nan 0.000 0.461 125 A N -0.396 122.394 122.820 -0.050 0.000 1.929 125 A HA 0.007 4.327 4.320 0.000 0.000 0.216 125 A C 2.388 179.935 177.584 -0.061 0.000 1.176 125 A CA 1.718 53.726 52.037 -0.047 0.000 0.628 125 A CB -0.588 18.392 19.000 -0.032 0.000 0.816 125 A HN 0.562 nan 8.150 nan 0.000 0.444 126 A N -0.371 122.412 122.820 -0.062 0.000 1.968 126 A HA 0.081 4.401 4.320 0.000 0.000 0.217 126 A C 2.103 179.612 177.584 -0.125 0.000 1.169 126 A CA 1.199 53.197 52.037 -0.066 0.000 0.638 126 A CB -0.506 18.469 19.000 -0.043 0.000 0.812 126 A HN 0.449 nan 8.150 nan 0.000 0.446 127 L N -0.695 120.442 121.223 -0.144 0.000 2.083 127 L HA -0.152 4.188 4.340 0.000 0.000 0.209 127 L C 2.722 179.449 176.870 -0.239 0.000 1.083 127 L CA 1.701 56.412 54.840 -0.214 0.000 0.752 127 L CB -0.742 41.215 42.059 -0.169 0.000 0.899 127 L HN 0.323 nan 8.230 nan 0.000 0.433 128 T N -1.292 113.166 114.554 -0.161 0.000 2.788 128 T HA -0.197 4.153 4.350 0.000 0.000 0.268 128 T C 1.771 176.370 174.700 -0.168 0.000 1.044 128 T CA 1.226 63.241 62.100 -0.141 0.000 1.139 128 T CB -0.093 68.725 68.868 -0.084 0.000 0.867 128 T HN 0.174 nan 8.240 nan 0.000 0.454 129 E N 0.905 121.012 120.200 -0.154 0.000 2.077 129 E HA -0.013 4.337 4.350 0.000 0.000 0.193 129 E C 1.971 178.429 176.600 -0.236 0.000 0.989 129 E CA 0.814 57.129 56.400 -0.141 0.000 0.800 129 E CB -0.441 29.210 29.700 -0.081 0.000 0.746 129 E HN 0.507 nan 8.360 nan 0.000 0.452 130 I N -0.619 119.735 120.570 -0.360 0.000 2.226 130 I HA -0.258 3.912 4.170 0.000 0.000 0.245 130 I C 2.096 177.652 176.117 -0.936 0.000 1.100 130 I CA 0.659 61.571 61.300 -0.646 0.000 1.374 130 I CB -0.141 37.367 38.000 -0.821 0.000 1.057 130 I HN 0.010 nan 8.210 nan 0.000 0.413 131 V N 0.843 120.340 119.914 -0.696 0.000 2.332 131 V HA -0.333 3.787 4.120 0.000 0.000 0.248 131 V C 2.494 178.466 176.094 -0.204 0.000 1.055 131 V CA 1.985 64.034 62.300 -0.418 0.000 1.038 131 V CB -0.763 30.958 31.823 -0.171 0.000 0.651 131 V HN 0.421 nan 8.190 nan 0.000 0.450 132 K N -0.126 120.162 120.400 -0.186 0.000 2.057 132 K HA -0.200 4.120 4.320 0.000 0.000 0.207 132 K C 2.218 178.766 176.600 -0.087 0.000 1.049 132 K CA 2.004 58.229 56.287 -0.103 0.000 0.931 132 K CB -0.323 32.124 32.500 -0.089 0.000 0.714 132 K HN 0.518 nan 8.250 nan 0.000 0.440 133 T N 0.414 114.879 114.554 -0.148 0.000 2.720 133 T HA -0.173 4.177 4.350 0.000 0.000 0.268 133 T C 1.353 176.062 174.700 0.016 0.000 1.037 133 T CA 1.420 63.463 62.100 -0.096 0.000 1.144 133 T CB -0.263 68.525 68.868 -0.132 0.000 0.864 133 T HN 0.362 nan 8.240 nan 0.000 0.444 134 W N 2.065 123.320 121.300 -0.074 0.000 2.335 134 W HA -0.095 4.565 4.660 0.000 0.000 0.311 134 W C 2.443 178.880 176.519 -0.137 0.000 1.213 134 W CA 0.574 57.850 57.345 -0.114 0.000 1.274 134 W CB -1.312 28.033 29.460 -0.192 0.000 1.148 134 W HN 0.472 nan 8.180 nan 0.000 0.498 135 Q N -0.013 119.845 119.800 0.097 0.000 2.030 135 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 135 Q C 2.012 178.013 176.000 0.001 0.000 0.986 135 Q CA 2.003 57.813 55.803 0.012 0.000 0.843 135 Q CB -0.596 28.133 28.738 -0.015 0.000 0.904 135 Q HN 0.383 nan 8.270 nan 0.000 0.420 136 E N 0.317 120.516 120.200 -0.002 0.000 2.070 136 E HA -0.231 4.119 4.350 0.000 0.000 0.197 136 E C 2.256 178.840 176.600 -0.026 0.000 1.004 136 E CA 1.081 57.470 56.400 -0.017 0.000 0.805 136 E CB 0.003 29.691 29.700 -0.019 0.000 0.744 136 E HN 0.278 nan 8.360 nan 0.000 0.451 137 Q N 0.003 119.798 119.800 -0.007 0.000 2.050 137 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 137 Q C 2.384 178.351 176.000 -0.054 0.000 0.980 137 Q CA 1.540 57.330 55.803 -0.021 0.000 0.840 137 Q CB -0.655 28.093 28.738 0.017 0.000 0.898 137 Q HN 0.294 nan 8.270 nan 0.000 0.424 138 T N 1.513 116.042 114.554 -0.041 0.000 2.708 138 T HA -0.122 4.228 4.350 0.000 0.000 0.266 138 T C 1.877 176.486 174.700 -0.151 0.000 1.037 138 T CA 1.610 63.669 62.100 -0.068 0.000 1.146 138 T CB -0.351 68.505 68.868 -0.020 0.000 0.865 138 T HN 0.422 nan 8.240 nan 0.000 0.435 139 A N 1.290 124.059 122.820 -0.086 0.000 1.908 139 A HA -0.185 4.135 4.320 0.000 0.000 0.218 139 A C 2.240 179.685 177.584 -0.232 0.000 1.181 139 A CA 2.043 54.003 52.037 -0.128 0.000 0.627 139 A CB -0.647 18.321 19.000 -0.054 0.000 0.818 139 A HN 0.626 nan 8.150 nan 0.000 0.445 140 E N -0.274 119.830 120.200 -0.160 0.000 2.028 140 E HA -0.135 4.215 4.350 0.000 0.000 0.191 140 E C 1.978 178.469 176.600 -0.183 0.000 0.988 140 E CA 1.086 57.398 56.400 -0.147 0.000 0.799 140 E CB -0.199 29.450 29.700 -0.086 0.000 0.755 140 E HN 0.612 nan 8.360 nan 0.000 0.447 141 L N 0.174 121.300 121.223 -0.163 0.000 2.141 141 L HA -0.059 4.281 4.340 0.000 0.000 0.209 141 L C 2.570 179.298 176.870 -0.238 0.000 1.094 141 L CA 0.932 55.723 54.840 -0.083 0.000 0.763 141 L CB -0.475 41.574 42.059 -0.017 0.000 0.908 141 L HN 0.291 nan 8.230 nan 0.000 0.437 142 G N 0.124 108.544 108.800 -0.633 0.000 2.462 142 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 142 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 142 G C 1.629 176.016 174.900 -0.854 0.000 1.121 142 G CA 0.431 44.691 45.100 -1.401 0.000 0.758 142 G HN 0.349 nan 8.290 nan 0.000 0.559 143 K N -0.248 119.842 120.400 -0.518 0.000 2.103 143 K HA -0.063 4.257 4.320 0.000 0.000 0.207 143 K C 2.363 178.802 176.600 -0.270 0.000 1.048 143 K CA 1.631 57.736 56.287 -0.304 0.000 0.930 143 K CB -0.167 32.207 32.500 -0.210 0.000 0.716 143 K HN 0.249 nan 8.250 nan 0.000 0.444 144 T N -0.818 113.529 114.554 -0.345 0.000 3.034 144 T HA 0.065 4.415 4.350 0.000 0.000 0.248 144 T C -0.244 174.080 174.700 -0.626 0.000 1.040 144 T CA 0.390 62.183 62.100 -0.513 0.000 1.107 144 T CB 0.111 68.532 68.868 -0.745 0.000 0.932 144 T HN -0.019 nan 8.240 nan 0.000 0.474 145 Y N 1.365 121.599 120.300 -0.110 0.000 2.352 145 Y HA 0.362 4.913 4.550 0.000 0.000 0.339 145 Y C -1.892 174.014 175.900 0.010 0.000 0.992 145 Y CA -3.060 55.012 58.100 -0.047 0.000 1.100 145 Y CB 1.488 39.911 38.460 -0.063 0.000 1.192 145 Y HN -0.117 nan 8.280 nan 0.000 0.458 146 P HA -0.158 nan 4.420 nan 0.000 0.221 146 P C 0.032 177.549 177.300 0.362 0.000 1.150 146 P CA 1.448 64.719 63.100 0.285 0.000 0.800 146 P CB 0.702 32.544 31.700 0.236 0.000 0.787 147 W N 0.864 122.203 121.300 0.065 0.000 2.475 147 W HA 0.427 5.087 4.660 0.000 0.000 0.320 147 W C -1.754 174.773 176.519 0.013 0.000 1.022 147 W CA -0.553 56.791 57.345 -0.002 0.000 1.240 147 W CB 2.036 31.424 29.460 -0.120 0.000 1.328 147 W HN -0.475 nan 8.180 nan 0.000 0.439 148 V N 5.906 125.462 119.914 -0.595 0.000 2.378 148 V HA 0.107 4.227 4.120 0.000 0.000 0.288 148 V C -0.262 175.509 176.094 -0.539 0.000 1.016 148 V CA -0.513 61.561 62.300 -0.377 0.000 0.840 148 V CB 1.539 33.239 31.823 -0.204 0.000 0.994 148 V HN 0.457 nan 8.190 nan 0.000 0.431 149 Q N 4.488 124.202 119.800 -0.143 0.000 2.400 149 Q HA 0.493 4.833 4.340 0.000 0.000 0.255 149 Q C -1.029 175.065 176.000 0.157 0.000 1.008 149 Q CA -0.158 55.682 55.803 0.061 0.000 0.841 149 Q CB 1.597 30.542 28.738 0.345 0.000 1.220 149 Q HN 0.570 nan 8.270 nan 0.000 0.474 150 V N 6.710 126.655 119.914 0.051 0.000 2.498 150 V HA 0.598 4.718 4.120 0.000 0.000 0.279 150 V C -0.184 175.970 176.094 0.100 0.000 1.048 150 V CA -0.100 62.194 62.300 -0.011 0.000 0.967 150 V CB -0.106 31.584 31.823 -0.221 0.000 0.988 150 V HN 0.737 nan 8.190 nan 0.000 0.473 151 F N 1.677 121.556 119.950 -0.117 0.000 2.923 151 F HA 0.859 5.386 4.527 0.000 0.000 0.323 151 F C -0.773 175.021 175.800 -0.010 0.000 1.189 151 F CA -1.196 56.723 58.000 -0.136 0.000 0.930 151 F CB 1.924 40.815 39.000 -0.183 0.000 1.414 151 F HN 0.462 nan 8.300 nan 0.000 0.496 152 E N 0.483 120.829 120.200 0.244 0.000 2.347 152 E HA 0.355 4.705 4.350 0.000 0.000 0.285 152 E C -2.248 174.499 176.600 0.244 0.000 0.925 152 E CA -0.801 55.722 56.400 0.205 0.000 0.779 152 E CB 1.858 31.788 29.700 0.384 0.000 1.233 152 E HN 0.836 nan 8.360 nan 0.000 0.414 153 N N 3.610 122.399 118.700 0.149 0.000 2.469 153 N HA 0.205 4.945 4.740 0.000 0.000 0.253 153 N C -1.067 174.426 175.510 -0.028 0.000 0.970 153 N CA -0.563 52.533 53.050 0.076 0.000 0.940 153 N CB 1.461 39.994 38.487 0.078 0.000 1.128 153 N HN 0.183 nan 8.380 nan 0.000 0.503 154 K N 2.759 123.067 120.400 -0.154 0.000 2.293 154 K HA 0.519 4.839 4.320 0.000 0.000 0.267 154 K C -0.236 176.217 176.600 -0.245 0.000 1.010 154 K CA -0.269 55.842 56.287 -0.292 0.000 0.875 154 K CB 0.627 32.674 32.500 -0.756 0.000 1.106 154 K HN 0.725 nan 8.250 nan 0.000 0.450 155 G N 2.289 110.999 108.800 -0.149 0.000 2.692 155 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 155 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 155 G C 0.455 175.307 174.900 -0.081 0.000 1.243 155 G CA -0.389 44.642 45.100 -0.114 0.000 0.782 155 G HN 0.682 nan 8.290 nan 0.000 0.625 156 A N 0.993 123.781 122.820 -0.053 0.000 1.940 156 A HA 0.261 4.581 4.320 0.000 0.000 0.219 156 A C 2.958 180.515 177.584 -0.044 0.000 1.176 156 A CA 3.225 55.243 52.037 -0.031 0.000 0.631 156 A CB -0.789 18.203 19.000 -0.013 0.000 0.814 156 A HN 2.563 nan 8.150 nan 0.000 0.446 157 A N -1.178 121.598 122.820 -0.074 0.000 2.024 157 A HA -0.089 4.231 4.320 0.000 0.000 0.220 157 A C 1.737 179.251 177.584 -0.117 0.000 1.164 157 A CA 1.754 53.731 52.037 -0.100 0.000 0.643 157 A CB -0.363 18.550 19.000 -0.145 0.000 0.806 157 A HN 0.423 nan 8.150 nan 0.000 0.451 158 M N -1.151 118.378 119.600 -0.119 0.000 2.549 158 M HA 0.230 4.710 4.480 0.000 0.000 0.273 158 M C 1.265 177.531 176.300 -0.058 0.000 1.213 158 M CA 0.558 55.789 55.300 -0.115 0.000 0.976 158 M CB -0.677 31.836 32.600 -0.146 0.000 1.457 158 M HN 0.708 nan 8.290 nan 0.000 0.485 159 G N 1.234 110.015 108.800 -0.032 0.000 2.162 159 G HA2 -0.283 3.678 3.960 0.000 0.000 0.260 159 G HA3 -0.283 3.678 3.960 0.000 0.000 0.260 159 G C 0.417 175.332 174.900 0.024 0.000 0.976 159 G CA 0.266 45.369 45.100 0.004 0.000 0.655 159 G HN 0.722 nan 8.290 nan 0.000 0.533 160 C N 1.146 120.451 119.300 0.008 0.000 2.634 160 C HA 0.643 5.103 4.460 0.000 0.000 0.417 160 C C 1.806 176.820 174.990 0.040 0.000 1.334 160 C CA 0.749 59.780 59.018 0.022 0.000 1.829 160 C CB 0.925 28.660 27.740 -0.008 0.000 2.665 160 C HN 1.400 nan 8.230 nan 0.000 0.614 161 S N 1.598 117.336 115.700 0.063 0.000 2.629 161 S HA 0.257 4.727 4.470 0.000 0.000 0.236 161 S C -0.063 174.592 174.600 0.092 0.000 1.010 161 S CA -0.239 58.005 58.200 0.073 0.000 0.981 161 S CB -0.446 62.804 63.200 0.083 0.000 0.919 161 S HN 1.009 nan 8.310 nan 0.000 0.514 162 N N 1.230 119.983 118.700 0.087 0.000 2.493 162 N HA 0.287 5.027 4.740 0.000 0.000 0.279 162 N C -2.879 172.674 175.510 0.072 0.000 1.082 162 N CA -1.070 52.046 53.050 0.110 0.000 0.963 162 N CB 2.186 40.775 38.487 0.171 0.000 1.627 162 N HN -0.115 nan 8.380 nan 0.000 0.499 163 P HA 0.020 nan 4.420 nan 0.000 0.233 163 P C 0.060 177.287 177.300 -0.123 0.000 1.167 163 P CA 0.613 63.699 63.100 -0.023 0.000 0.770 163 P CB 0.042 31.734 31.700 -0.013 0.000 0.837 164 H N 1.907 120.914 119.070 -0.106 0.000 2.848 164 H HA 0.172 4.728 4.556 0.000 0.000 0.341 164 H C -1.914 173.331 175.328 -0.138 0.000 1.060 164 H CA -1.323 54.631 56.048 -0.156 0.000 1.444 164 H CB 0.191 30.005 29.762 0.087 0.000 1.446 164 H HN -0.080 nan 8.280 nan 0.000 0.583 165 P HA 0.156 nan 4.420 nan 0.000 0.261 165 P C -0.354 176.704 177.300 -0.403 0.000 1.203 165 P CA 0.452 63.456 63.100 -0.161 0.000 0.767 165 P CB 0.793 32.487 31.700 -0.010 0.000 0.785 166 G N 1.381 109.678 108.800 -0.840 0.000 2.441 166 G HA2 0.614 4.574 3.960 0.000 0.000 0.294 166 G HA3 0.614 4.574 3.960 0.000 0.000 0.294 166 G C -1.178 173.194 174.900 -0.881 0.000 1.393 166 G CA -0.164 44.156 45.100 -1.300 0.000 0.796 166 G HN 0.625 nan 8.290 nan 0.000 0.494 167 G N -1.746 106.724 108.800 -0.551 0.000 3.086 167 G HA2 0.733 4.693 3.960 0.000 0.000 0.282 167 G HA3 0.733 4.693 3.960 0.000 0.000 0.282 167 G C -1.208 173.510 174.900 -0.304 0.000 1.343 167 G CA -0.437 44.551 45.100 -0.188 0.000 0.895 167 G HN 0.672 nan 8.290 nan 0.000 0.557 168 Q N -1.380 118.104 119.800 -0.527 0.000 2.501 168 Q HA 0.593 4.933 4.340 0.000 0.000 0.288 168 Q C -1.680 173.955 176.000 -0.609 0.000 1.051 168 Q CA -0.685 54.732 55.803 -0.644 0.000 0.788 168 Q CB 3.088 31.251 28.738 -0.959 0.000 1.469 168 Q HN 0.408 nan 8.270 nan 0.000 0.416 169 I N 0.881 121.311 120.570 -0.234 0.000 2.468 169 I HA 0.368 4.538 4.170 0.000 0.000 0.285 169 I C -1.524 174.777 176.117 0.307 0.000 1.039 169 I CA -0.400 60.892 61.300 -0.013 0.000 1.074 169 I CB 1.160 39.152 38.000 -0.014 0.000 1.228 169 I HN 0.344 nan 8.210 nan 0.000 0.436 170 W N 5.382 126.743 121.300 0.103 0.000 2.471 170 W HA 0.779 5.439 4.660 0.000 0.000 0.318 170 W C -0.060 176.450 176.519 -0.014 0.000 1.034 170 W CA -1.658 55.738 57.345 0.084 0.000 1.224 170 W CB 1.496 31.070 29.460 0.190 0.000 1.335 170 W HN 0.434 nan 8.180 nan 0.000 0.452 171 A N 3.927 126.772 122.820 0.043 0.000 2.301 171 A HA 0.725 5.045 4.320 0.000 0.000 0.312 171 A C -0.291 177.101 177.584 -0.320 0.000 1.182 171 A CA -0.638 51.280 52.037 -0.199 0.000 0.826 171 A CB 0.562 19.278 19.000 -0.473 0.000 1.134 171 A HN 0.738 nan 8.150 nan 0.000 0.501 172 N N 0.140 118.692 118.700 -0.247 0.000 2.272 172 N HA 0.364 5.104 4.740 0.000 0.000 0.305 172 N C 0.454 175.835 175.510 -0.214 0.000 1.103 172 N CA -0.175 52.615 53.050 -0.433 0.000 0.791 172 N CB 1.869 39.782 38.487 -0.957 0.000 1.356 172 N HN 0.618 nan 8.380 nan 0.000 0.486 173 S N 0.160 115.844 115.700 -0.026 0.000 2.631 173 S HA 0.152 4.622 4.470 0.000 0.000 0.217 173 S C -0.065 174.693 174.600 0.265 0.000 0.958 173 S CA -0.095 58.281 58.200 0.294 0.000 0.920 173 S CB -0.713 62.732 63.200 0.408 0.000 0.776 173 S HN 0.532 nan 8.310 nan 0.000 0.517 174 F N -1.234 118.830 119.950 0.190 0.000 2.726 174 F HA 0.700 5.227 4.527 0.000 0.000 0.324 174 F C -1.101 174.778 175.800 0.133 0.000 1.140 174 F CA -1.928 56.154 58.000 0.137 0.000 0.964 174 F CB 0.752 39.806 39.000 0.090 0.000 1.399 174 F HN -0.232 nan 8.300 nan 0.000 0.491 175 L N 3.483 124.836 121.223 0.216 0.000 2.255 175 L HA 0.415 4.755 4.340 0.000 0.000 0.289 175 L C -2.247 174.663 176.870 0.067 0.000 1.046 175 L CA -1.809 53.023 54.840 -0.014 0.000 0.816 175 L CB 0.995 43.037 42.059 -0.027 0.000 1.197 175 L HN 0.363 nan 8.230 nan 0.000 0.427 176 P HA 0.061 nan 4.420 nan 0.000 0.270 176 P C 0.219 177.472 177.300 -0.078 0.000 1.223 176 P CA -0.313 62.843 63.100 0.093 0.000 0.785 176 P CB 0.771 32.482 31.700 0.018 0.000 0.923 177 N N 1.425 120.124 118.700 -0.002 0.000 2.112 177 N HA -0.231 4.509 4.740 0.000 0.000 0.200 177 N C 1.353 176.804 175.510 -0.097 0.000 1.011 177 N CA 1.724 54.749 53.050 -0.040 0.000 0.891 177 N CB -0.507 37.968 38.487 -0.020 0.000 1.060 177 N HN 0.551 nan 8.380 nan 0.000 0.478 178 E N 0.411 120.537 120.200 -0.124 0.000 2.152 178 E HA 0.019 4.369 4.350 0.000 0.000 0.192 178 E C 1.956 178.392 176.600 -0.273 0.000 0.983 178 E CA 0.745 57.066 56.400 -0.131 0.000 0.818 178 E CB -0.275 29.420 29.700 -0.008 0.000 0.758 178 E HN 0.410 nan 8.360 nan 0.000 0.467 179 A N 1.888 124.387 122.820 -0.535 0.000 1.873 179 A HA -0.184 4.136 4.320 0.000 0.000 0.215 179 A C 2.192 179.591 177.584 -0.308 0.000 1.186 179 A CA 1.431 52.965 52.037 -0.838 0.000 0.616 179 A CB -0.349 17.599 19.000 -1.753 0.000 0.823 179 A HN 0.127 nan 8.150 nan 0.000 0.442 180 E N 0.236 120.301 120.200 -0.225 0.000 2.058 180 E HA -0.242 4.108 4.350 0.000 0.000 0.194 180 E C 2.271 178.846 176.600 -0.043 0.000 0.997 180 E CA 1.537 57.894 56.400 -0.072 0.000 0.801 180 E CB -0.298 29.378 29.700 -0.040 0.000 0.746 180 E HN 0.600 nan 8.360 nan 0.000 0.450 181 R N 0.383 120.840 120.500 -0.073 0.000 2.066 181 R HA -0.111 4.229 4.340 0.000 0.000 0.232 181 R C 2.316 178.562 176.300 -0.090 0.000 1.131 181 R CA 1.631 57.688 56.100 -0.073 0.000 0.955 181 R CB -0.070 30.182 30.300 -0.079 0.000 0.851 181 R HN 0.177 nan 8.270 nan 0.000 0.432 182 E N 0.118 120.265 120.200 -0.089 0.000 2.110 182 E HA -0.225 4.125 4.350 0.000 0.000 0.193 182 E C 1.559 178.030 176.600 -0.215 0.000 0.988 182 E CA 1.562 57.880 56.400 -0.136 0.000 0.804 182 E CB -0.119 29.556 29.700 -0.041 0.000 0.745 182 E HN 0.438 nan 8.360 nan 0.000 0.458 183 D N 0.826 121.242 120.400 0.026 0.000 2.084 183 D HA -0.201 4.439 4.640 0.000 0.000 0.194 183 D C 2.083 178.367 176.300 -0.027 0.000 0.990 183 D CA 1.428 55.530 54.000 0.170 0.000 0.826 183 D CB -0.027 41.058 40.800 0.475 0.000 0.971 183 D HN -0.024 nan 8.370 nan 0.000 0.453 184 R N -0.150 120.331 120.500 -0.033 0.000 2.083 184 R HA -0.088 4.252 4.340 0.000 0.000 0.237 184 R C 2.423 178.653 176.300 -0.116 0.000 1.137 184 R CA 1.293 57.347 56.100 -0.076 0.000 0.951 184 R CB -0.364 29.912 30.300 -0.041 0.000 0.851 184 R HN 0.290 nan 8.270 nan 0.000 0.434 185 L N 0.256 121.405 121.223 -0.124 0.000 2.093 185 L HA -0.139 4.201 4.340 0.000 0.000 0.208 185 L C 2.608 179.407 176.870 -0.119 0.000 1.085 185 L CA 1.342 56.112 54.840 -0.117 0.000 0.755 185 L CB -0.411 41.560 42.059 -0.147 0.000 0.904 185 L HN 0.369 nan 8.230 nan 0.000 0.435 186 Q N -0.078 119.600 119.800 -0.204 0.000 2.123 186 Q HA -0.216 4.124 4.340 0.000 0.000 0.199 186 Q C 2.207 178.161 176.000 -0.077 0.000 0.966 186 Q CA 1.236 56.935 55.803 -0.173 0.000 0.845 186 Q CB 0.022 28.558 28.738 -0.336 0.000 0.907 186 Q HN 0.343 nan 8.270 nan 0.000 0.439 187 K N 1.181 121.382 120.400 -0.333 0.000 2.026 187 K HA -0.210 4.110 4.320 0.000 0.000 0.208 187 K C 1.691 178.239 176.600 -0.087 0.000 1.048 187 K CA 1.508 57.491 56.287 -0.508 0.000 0.929 187 K CB 0.117 32.172 32.500 -0.742 0.000 0.713 187 K HN 0.170 nan 8.250 nan 0.000 0.439 188 E N -0.641 119.528 120.200 -0.053 0.000 2.077 188 E HA -0.237 4.113 4.350 0.000 0.000 0.193 188 E C 1.891 178.531 176.600 0.068 0.000 0.989 188 E CA 1.463 57.867 56.400 0.006 0.000 0.800 188 E CB -0.234 29.461 29.700 -0.009 0.000 0.746 188 E HN 0.378 nan 8.360 nan 0.000 0.452 189 Y N 0.482 120.765 120.300 -0.029 0.000 2.114 189 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 189 Y C 2.037 177.945 175.900 0.013 0.000 1.143 189 Y CA 1.606 59.696 58.100 -0.017 0.000 1.135 189 Y CB -0.454 37.992 38.460 -0.023 0.000 0.980 189 Y HN 0.029 nan 8.280 nan 0.000 0.499 190 F N 0.642 120.725 119.950 0.222 0.000 2.126 190 F HA -0.226 4.301 4.527 0.000 0.000 0.299 190 F C 2.356 178.169 175.800 0.021 0.000 1.096 190 F CA 1.813 59.901 58.000 0.147 0.000 1.255 190 F CB -0.761 38.333 39.000 0.157 0.000 0.997 190 F HN 0.114 nan 8.300 nan 0.000 0.479 191 A N -0.570 122.330 122.820 0.134 0.000 2.019 191 A HA -0.219 4.101 4.320 0.000 0.000 0.219 191 A C 2.246 179.765 177.584 -0.109 0.000 1.164 191 A CA 1.826 53.880 52.037 0.029 0.000 0.644 191 A CB -0.770 18.263 19.000 0.054 0.000 0.805 191 A HN 0.612 nan 8.150 nan 0.000 0.449 192 E N -1.267 118.838 120.200 -0.158 0.000 2.166 192 E HA -0.077 4.273 4.350 0.000 0.000 0.192 192 E C 1.475 177.894 176.600 -0.302 0.000 0.967 192 E CA 0.489 56.766 56.400 -0.205 0.000 0.840 192 E CB -0.067 29.526 29.700 -0.179 0.000 0.795 192 E HN 0.552 nan 8.360 nan 0.000 0.470 193 Q N 0.271 119.809 119.800 -0.438 0.000 2.384 193 Q HA 0.083 4.423 4.340 0.000 0.000 0.207 193 Q C 0.168 175.909 176.000 -0.430 0.000 0.904 193 Q CA 0.189 55.713 55.803 -0.464 0.000 0.933 193 Q CB 0.755 29.043 28.738 -0.751 0.000 1.077 193 Q HN 0.195 nan 8.270 nan 0.000 0.522 194 K N 0.304 120.324 120.400 -0.634 0.000 3.209 194 K HA -0.143 4.177 4.320 0.000 0.000 0.289 194 K C -0.023 176.060 176.600 -0.862 0.000 1.191 194 K CA 0.806 56.558 56.287 -0.892 0.000 0.851 194 K CB -1.990 30.250 32.500 -0.433 0.000 1.242 194 K HN 0.183 nan 8.250 nan 0.000 0.480 195 S N -0.011 115.313 115.700 -0.627 0.000 2.556 195 S HA 0.572 5.042 4.470 0.000 0.000 0.271 195 S C -2.862 171.954 174.600 0.359 0.000 1.135 195 S CA -1.406 56.758 58.200 -0.060 0.000 0.858 195 S CB 2.130 65.340 63.200 0.017 0.000 1.114 195 S HN -0.145 nan 8.310 nan 0.000 0.468 196 P HA 0.161 nan 4.420 nan 0.000 0.276 196 P C 0.977 178.287 177.300 0.018 0.000 1.243 196 P CA -0.252 62.985 63.100 0.228 0.000 0.768 196 P CB 0.388 32.009 31.700 -0.131 0.000 0.856 197 M N 4.415 123.821 119.600 -0.323 0.000 2.113 197 M HA -0.220 4.260 4.480 0.000 0.000 0.255 197 M C 1.056 177.141 176.300 -0.358 0.000 1.073 197 M CA 2.210 56.905 55.300 -1.007 0.000 1.091 197 M CB -0.536 31.454 32.600 -1.016 0.000 1.309 197 M HN 0.235 nan 8.290 nan 0.000 0.407 198 L N -0.703 120.421 121.223 -0.164 0.000 2.217 198 L HA -0.125 4.215 4.340 0.000 0.000 0.211 198 L C 2.302 179.234 176.870 0.104 0.000 1.107 198 L CA 0.320 55.181 54.840 0.036 0.000 0.783 198 L CB -0.503 41.576 42.059 0.034 0.000 0.919 198 L HN 0.236 nan 8.230 nan 0.000 0.442 199 V N -0.163 119.772 119.914 0.036 0.000 2.307 199 V HA -0.258 3.862 4.120 0.000 0.000 0.245 199 V C 2.080 178.207 176.094 0.055 0.000 1.045 199 V CA 1.831 64.153 62.300 0.035 0.000 1.024 199 V CB -0.335 31.464 31.823 -0.040 0.000 0.651 199 V HN 0.389 nan 8.190 nan 0.000 0.449 200 D N -1.016 119.429 120.400 0.075 0.000 2.097 200 D HA -0.205 4.435 4.640 0.000 0.000 0.195 200 D C 1.929 178.301 176.300 0.121 0.000 0.989 200 D CA 1.468 55.535 54.000 0.112 0.000 0.827 200 D CB -0.369 40.557 40.800 0.210 0.000 0.966 200 D HN 0.524 nan 8.370 nan 0.000 0.456 201 Y N 1.511 121.821 120.300 0.017 0.000 2.151 201 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 201 Y C 2.184 178.109 175.900 0.041 0.000 1.166 201 Y CA 1.037 59.169 58.100 0.054 0.000 1.163 201 Y CB -0.490 38.034 38.460 0.107 0.000 0.974 201 Y HN -0.178 nan 8.280 nan 0.000 0.511 202 V N 0.568 120.460 119.914 -0.036 0.000 2.343 202 V HA -0.323 3.797 4.120 0.000 0.000 0.247 202 V C 2.420 178.433 176.094 -0.135 0.000 1.051 202 V CA 2.091 64.316 62.300 -0.126 0.000 1.036 202 V CB -0.658 31.159 31.823 -0.010 0.000 0.654 202 V HN 0.409 nan 8.190 nan 0.000 0.451 203 Q N -0.125 119.637 119.800 -0.065 0.000 2.061 203 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 203 Q C 2.426 178.378 176.000 -0.080 0.000 0.984 203 Q CA 1.487 57.260 55.803 -0.050 0.000 0.846 203 Q CB -0.523 28.209 28.738 -0.011 0.000 0.902 203 Q HN 0.548 nan 8.270 nan 0.000 0.421 204 R N 0.647 121.091 120.500 -0.093 0.000 2.091 204 R HA -0.132 4.208 4.340 0.000 0.000 0.238 204 R C 2.017 178.216 176.300 -0.169 0.000 1.136 204 R CA 1.028 57.066 56.100 -0.103 0.000 0.959 204 R CB -0.114 30.153 30.300 -0.055 0.000 0.856 204 R HN 0.377 nan 8.270 nan 0.000 0.437 205 E N 0.756 120.770 120.200 -0.309 0.000 2.072 205 E HA -0.127 4.223 4.350 0.000 0.000 0.191 205 E C 2.251 178.757 176.600 -0.157 0.000 0.985 205 E CA 0.753 56.980 56.400 -0.289 0.000 0.801 205 E CB -0.238 29.195 29.700 -0.445 0.000 0.750 205 E HN 0.328 nan 8.360 nan 0.000 0.452 206 L N 0.645 121.791 121.223 -0.129 0.000 2.079 206 L HA -0.190 4.150 4.340 0.000 0.000 0.210 206 L C 2.538 179.372 176.870 -0.060 0.000 1.081 206 L CA 1.197 55.991 54.840 -0.078 0.000 0.752 206 L CB -0.491 41.532 42.059 -0.060 0.000 0.896 206 L HN 0.072 nan 8.230 nan 0.000 0.433 207 A N -0.627 122.156 122.820 -0.062 0.000 1.897 207 A HA -0.223 4.097 4.320 0.000 0.000 0.215 207 A C 2.039 179.600 177.584 -0.038 0.000 1.181 207 A CA 1.797 53.808 52.037 -0.043 0.000 0.620 207 A CB -0.414 18.563 19.000 -0.039 0.000 0.821 207 A HN 0.410 nan 8.150 nan 0.000 0.443 208 D N -1.542 118.828 120.400 -0.050 0.000 2.087 208 D HA 0.096 4.736 4.640 0.000 0.000 0.201 208 D C 1.701 177.985 176.300 -0.026 0.000 0.980 208 D CA 2.445 56.424 54.000 -0.034 0.000 0.849 208 D CB -0.337 40.440 40.800 -0.037 0.000 1.001 208 D HN 0.614 nan 8.370 nan 0.000 0.452 209 G N -0.359 108.418 108.800 -0.038 0.000 2.225 209 G HA2 -0.361 3.599 3.960 0.000 0.000 0.254 209 G HA3 -0.361 3.599 3.960 0.000 0.000 0.254 209 G C 1.257 176.148 174.900 -0.013 0.000 0.988 209 G CA 1.630 46.712 45.100 -0.029 0.000 0.625 209 G HN 0.658 nan 8.290 nan 0.000 0.527 210 S N -0.042 115.658 115.700 0.000 0.000 2.399 210 S HA -0.002 4.468 4.470 0.000 0.000 0.231 210 S C 1.925 176.539 174.600 0.023 0.000 1.022 210 S CA 1.748 59.960 58.200 0.020 0.000 0.983 210 S CB -0.169 63.056 63.200 0.041 0.000 0.803 210 S HN 0.612 nan 8.310 nan 0.000 0.480 211 R N 0.520 121.028 120.500 0.014 0.000 2.432 211 R HA 0.263 4.603 4.340 0.000 0.000 0.260 211 R C -0.301 175.993 176.300 -0.010 0.000 0.935 211 R CA -0.008 56.100 56.100 0.014 0.000 1.080 211 R CB 0.528 30.846 30.300 0.030 0.000 1.155 211 R HN 0.268 nan 8.270 nan 0.000 0.531 212 T N 0.127 114.667 114.554 -0.024 0.000 2.870 212 T HA 0.076 4.426 4.350 0.000 0.000 0.300 212 T C 1.040 175.718 174.700 -0.037 0.000 0.989 212 T CA 0.033 62.112 62.100 -0.035 0.000 1.139 212 T CB 1.937 70.781 68.868 -0.039 0.000 0.920 212 T HN -0.130 nan 8.240 nan 0.000 0.537 213 V N 3.596 123.477 119.914 -0.055 0.000 3.359 213 V HA 0.239 4.359 4.120 0.000 0.000 0.245 213 V C 0.174 176.205 176.094 -0.105 0.000 1.247 213 V CA 0.283 62.532 62.300 -0.086 0.000 1.145 213 V CB 0.925 32.681 31.823 -0.112 0.000 0.906 213 V HN 0.608 nan 8.190 nan 0.000 0.464 214 V N 0.408 120.269 119.914 -0.088 0.000 2.851 214 V HA 0.533 4.653 4.120 0.000 0.000 0.307 214 V C -1.217 174.866 176.094 -0.019 0.000 1.129 214 V CA -0.595 61.660 62.300 -0.075 0.000 0.932 214 V CB 2.448 34.202 31.823 -0.115 0.000 1.024 214 V HN 0.409 nan 8.190 nan 0.000 0.426 215 E N 2.165 122.362 120.200 -0.005 0.000 2.287 215 E HA 0.649 4.999 4.350 0.000 0.000 0.274 215 E C -0.767 175.856 176.600 0.037 0.000 0.896 215 E CA -0.330 56.086 56.400 0.027 0.000 0.788 215 E CB 2.153 31.856 29.700 0.004 0.000 1.244 215 E HN 0.897 nan 8.360 nan 0.000 0.408 216 T N 0.210 114.818 114.554 0.090 0.000 2.762 216 T HA 0.284 4.634 4.350 0.000 0.000 0.272 216 T C 1.079 175.812 174.700 0.054 0.000 0.982 216 T CA -0.263 61.892 62.100 0.092 0.000 1.013 216 T CB 1.315 70.278 68.868 0.160 0.000 1.309 216 T HN 0.500 nan 8.240 nan 0.000 0.572 217 E N -0.020 120.181 120.200 0.002 0.000 2.058 217 E HA -0.225 4.125 4.350 0.000 0.000 0.194 217 E C 1.418 177.846 176.600 -0.286 0.000 0.997 217 E CA 1.791 58.071 56.400 -0.202 0.000 0.801 217 E CB -0.207 29.271 29.700 -0.369 0.000 0.746 217 E HN 0.720 nan 8.360 nan 0.000 0.450 218 H N -2.552 116.575 119.070 0.096 0.000 2.755 218 H HA 0.206 4.762 4.556 0.000 0.000 0.273 218 H C -0.615 174.477 175.328 -0.393 0.000 1.055 218 H CA 0.040 56.020 56.048 -0.113 0.000 1.191 218 H CB 0.100 29.804 29.762 -0.097 0.000 1.536 218 H HN 0.123 nan 8.280 nan 0.000 0.529 219 W N 0.690 122.069 121.300 0.131 0.000 3.033 219 W HA 0.473 5.133 4.660 0.000 0.000 0.336 219 W C -1.098 175.453 176.519 0.054 0.000 1.173 219 W CA -0.799 56.613 57.345 0.111 0.000 1.185 219 W CB 1.638 31.171 29.460 0.121 0.000 1.425 219 W HN -0.200 nan 8.180 nan 0.000 0.536 220 L N 2.446 123.856 121.223 0.313 0.000 2.408 220 L HA 0.910 5.250 4.340 0.000 0.000 0.268 220 L C -0.987 175.987 176.870 0.175 0.000 0.986 220 L CA -0.727 54.216 54.840 0.172 0.000 0.820 220 L CB 1.788 43.892 42.059 0.075 0.000 1.303 220 L HN 0.493 nan 8.230 nan 0.000 0.411 221 A N 4.835 127.702 122.820 0.077 0.000 2.343 221 A HA 0.826 5.146 4.320 0.000 0.000 0.308 221 A C -1.091 176.481 177.584 -0.019 0.000 1.092 221 A CA -0.125 51.923 52.037 0.018 0.000 0.751 221 A CB 1.301 20.251 19.000 -0.083 0.000 1.203 221 A HN 1.185 nan 8.150 nan 0.000 0.452 222 V N -0.230 119.684 119.914 -0.000 0.000 3.167 222 V HA 0.800 4.920 4.120 0.000 0.000 0.310 222 V C -0.526 175.573 176.094 0.008 0.000 1.207 222 V CA -0.901 61.393 62.300 -0.010 0.000 1.059 222 V CB 1.594 33.407 31.823 -0.016 0.000 1.079 222 V HN 0.594 nan 8.190 nan 0.000 0.446 223 V N 3.651 123.571 119.914 0.010 0.000 2.339 223 V HA 0.348 4.468 4.120 0.000 0.000 0.261 223 V C -1.985 174.076 176.094 -0.056 0.000 1.058 223 V CA -1.400 60.913 62.300 0.021 0.000 0.897 223 V CB 0.627 32.478 31.823 0.047 0.000 1.052 223 V HN 0.908 nan 8.190 nan 0.000 0.480 224 P HA -0.114 nan 4.420 nan 0.000 0.267 224 P C 0.478 177.478 177.300 -0.500 0.000 1.195 224 P CA 0.214 63.016 63.100 -0.497 0.000 0.773 224 P CB 0.763 31.824 31.700 -1.065 0.000 0.837 225 Y N 3.040 122.942 120.300 -0.664 0.000 2.114 225 Y HA -0.179 4.371 4.550 0.000 0.000 0.282 225 Y C 1.592 177.418 175.900 -0.122 0.000 1.165 225 Y CA 1.881 59.840 58.100 -0.234 0.000 1.148 225 Y CB -0.595 37.893 38.460 0.046 0.000 0.972 225 Y HN 0.496 nan 8.280 nan 0.000 0.504 226 W N 0.610 121.970 121.300 0.100 0.000 3.213 226 W HA 0.707 5.367 4.660 0.000 0.000 0.430 226 W C 0.311 176.826 176.519 -0.008 0.000 0.975 226 W CA -0.977 56.355 57.345 -0.021 0.000 2.015 226 W CB -1.476 27.963 29.460 -0.036 0.000 1.047 226 W HN 0.144 nan 8.180 nan 0.000 0.797 227 A N 1.099 123.859 122.820 -0.100 0.000 2.531 227 A HA 0.455 4.775 4.320 0.000 0.000 0.236 227 A C 1.355 178.984 177.584 0.075 0.000 1.062 227 A CA 0.732 52.792 52.037 0.039 0.000 0.760 227 A CB 0.575 19.584 19.000 0.016 0.000 0.995 227 A HN 0.718 nan 8.150 nan 0.000 0.501 228 A N 2.108 125.001 122.820 0.122 0.000 1.909 228 A HA 0.322 4.642 4.320 0.000 0.000 0.210 228 A C 0.458 177.933 177.584 -0.181 0.000 1.273 228 A CA 0.034 52.027 52.037 -0.074 0.000 0.654 228 A CB -0.454 18.441 19.000 -0.175 0.000 0.945 228 A HN 0.833 nan 8.150 nan 0.000 0.471 229 W N 0.569 121.904 121.300 0.059 0.000 2.170 229 W HA 0.323 4.983 4.660 0.000 0.000 0.336 229 W C -1.494 175.035 176.519 0.016 0.000 1.283 229 W CA -1.436 55.941 57.345 0.054 0.000 1.224 229 W CB 0.047 29.594 29.460 0.144 0.000 1.132 229 W HN 0.188 nan 8.180 nan 0.000 0.571 230 P HA -0.246 nan 4.420 nan 0.000 0.216 230 P C 0.380 177.498 177.300 -0.303 0.000 1.167 230 P CA 1.960 64.972 63.100 -0.146 0.000 0.914 230 P CB -0.022 31.566 31.700 -0.187 0.000 0.793 231 F N -1.375 118.751 119.950 0.294 0.000 2.855 231 F HA 0.264 4.791 4.527 0.000 0.000 0.317 231 F C 0.917 176.932 175.800 0.358 0.000 1.169 231 F CA -0.881 57.294 58.000 0.292 0.000 1.299 231 F CB -0.502 38.685 39.000 0.310 0.000 0.962 231 F HN -0.130 nan 8.300 nan 0.000 0.506 232 E N 1.993 122.458 120.200 0.442 0.000 2.442 232 E HA 0.181 4.531 4.350 0.000 0.000 0.262 232 E C 0.062 176.870 176.600 0.347 0.000 1.004 232 E CA 0.245 56.914 56.400 0.447 0.000 0.928 232 E CB 0.776 30.761 29.700 0.474 0.000 0.937 232 E HN 0.313 nan 8.360 nan 0.000 0.446 233 T N 1.646 116.398 114.554 0.330 0.000 2.887 233 T HA 0.575 4.925 4.350 0.000 0.000 0.292 233 T C -0.917 173.892 174.700 0.183 0.000 1.087 233 T CA -1.066 61.150 62.100 0.193 0.000 1.009 233 T CB 1.340 70.235 68.868 0.045 0.000 1.203 233 T HN 0.344 nan 8.240 nan 0.000 0.518 234 L N 1.588 122.883 121.223 0.120 0.000 2.404 234 L HA 0.756 5.096 4.340 0.000 0.000 0.272 234 L C -1.705 175.234 176.870 0.116 0.000 0.980 234 L CA -0.921 53.986 54.840 0.112 0.000 0.836 234 L CB 1.582 43.716 42.059 0.125 0.000 1.238 234 L HN 0.811 nan 8.230 nan 0.000 0.408 235 L N 6.938 128.235 121.223 0.124 0.000 2.287 235 L HA 0.802 5.142 4.340 0.000 0.000 0.287 235 L C -1.269 175.835 176.870 0.391 0.000 1.022 235 L CA -0.265 54.701 54.840 0.210 0.000 0.814 235 L CB 1.278 43.420 42.059 0.138 0.000 1.217 235 L HN 0.678 nan 8.230 nan 0.000 0.420 236 L N 3.135 124.644 121.223 0.477 0.000 2.465 236 L HA 0.818 5.158 4.340 0.000 0.000 0.257 236 L C -2.841 174.136 176.870 0.177 0.000 0.988 236 L CA -1.990 53.112 54.840 0.438 0.000 0.827 236 L CB 2.089 44.337 42.059 0.316 0.000 1.397 236 L HN 0.298 nan 8.230 nan 0.000 0.410 237 P HA 0.265 nan 4.420 nan 0.000 0.275 237 P C -0.460 176.666 177.300 -0.290 0.000 1.228 237 P CA -0.302 62.318 63.100 -0.801 0.000 0.786 237 P CB 1.057 32.234 31.700 -0.871 0.000 0.927 238 K N 1.162 121.401 120.400 -0.268 0.000 2.217 238 K HA 0.081 4.401 4.320 0.000 0.000 0.202 238 K C 1.023 177.589 176.600 -0.056 0.000 1.051 238 K CA 0.815 57.040 56.287 -0.102 0.000 0.952 238 K CB -0.026 32.431 32.500 -0.071 0.000 0.736 238 K HN 0.524 nan 8.250 nan 0.000 0.453 239 A N 0.829 123.603 122.820 -0.077 0.000 2.294 239 A HA 0.193 4.513 4.320 0.000 0.000 0.330 239 A C -1.013 176.601 177.584 0.049 0.000 1.133 239 A CA -0.567 51.469 52.037 -0.002 0.000 0.836 239 A CB 0.241 19.239 19.000 -0.005 0.000 1.190 239 A HN 0.314 nan 8.150 nan 0.000 0.492 240 H N 0.843 119.906 119.070 -0.013 0.000 3.091 240 H HA 0.382 4.938 4.556 0.000 0.000 0.289 240 H C -1.118 174.204 175.328 -0.011 0.000 0.995 240 H CA 0.205 56.259 56.048 0.011 0.000 1.461 240 H CB 0.180 29.967 29.762 0.042 0.000 1.510 240 H HN 0.298 nan 8.280 nan 0.000 0.546 241 V N 7.335 127.223 119.914 -0.043 0.000 2.623 241 V HA -0.006 4.114 4.120 0.000 0.000 0.304 241 V C 0.329 176.342 176.094 -0.134 0.000 1.054 241 V CA -0.727 61.481 62.300 -0.155 0.000 0.882 241 V CB 1.633 33.403 31.823 -0.089 0.000 1.002 241 V HN 0.633 nan 8.190 nan 0.000 0.424 242 L N 3.301 124.385 121.223 -0.232 0.000 2.044 242 L HA 0.228 4.568 4.340 0.000 0.000 0.205 242 L C 1.194 177.964 176.870 -0.168 0.000 1.075 242 L CA 1.776 56.512 54.840 -0.174 0.000 0.747 242 L CB -0.315 41.598 42.059 -0.243 0.000 0.903 242 L HN 0.642 nan 8.230 nan 0.000 0.435 243 R N -2.111 118.271 120.500 -0.197 0.000 2.817 243 R HA 0.294 4.634 4.340 0.000 0.000 0.268 243 R C 0.740 176.941 176.300 -0.166 0.000 1.027 243 R CA -0.711 55.251 56.100 -0.229 0.000 0.928 243 R CB 1.377 31.483 30.300 -0.324 0.000 1.228 243 R HN -0.137 nan 8.270 nan 0.000 0.469 244 I N 1.080 121.528 120.570 -0.204 0.000 2.567 244 I HA -0.221 3.949 4.170 0.000 0.000 0.257 244 I C 1.655 177.693 176.117 -0.133 0.000 1.184 244 I CA 1.698 62.861 61.300 -0.227 0.000 1.451 244 I CB 0.170 37.914 38.000 -0.427 0.000 1.089 244 I HN 0.766 nan 8.210 nan 0.000 0.441 245 T N -3.076 111.419 114.554 -0.100 0.000 3.113 245 T HA -0.033 4.317 4.350 0.000 0.000 0.263 245 T C 1.181 175.848 174.700 -0.056 0.000 1.143 245 T CA 0.661 62.730 62.100 -0.051 0.000 1.090 245 T CB -0.285 68.585 68.868 0.004 0.000 0.922 245 T HN 0.297 nan 8.240 nan 0.000 0.521 246 D N 0.761 121.113 120.400 -0.080 0.000 2.367 246 D HA 0.243 4.883 4.640 0.000 0.000 0.207 246 D C 0.701 176.959 176.300 -0.069 0.000 1.034 246 D CA -0.072 53.880 54.000 -0.081 0.000 0.861 246 D CB 0.051 40.783 40.800 -0.114 0.000 0.943 246 D HN 0.418 nan 8.370 nan 0.000 0.515 247 L N 1.772 122.963 121.223 -0.053 0.000 2.506 247 L HA 0.036 4.376 4.340 0.000 0.000 0.281 247 L C 1.382 178.225 176.870 -0.045 0.000 1.228 247 L CA 0.083 54.902 54.840 -0.035 0.000 0.850 247 L CB 0.220 42.297 42.059 0.031 0.000 1.110 247 L HN 0.017 nan 8.230 nan 0.000 0.496 248 T N -2.366 112.146 114.554 -0.070 0.000 2.788 248 T HA 0.072 4.422 4.350 0.000 0.000 0.287 248 T C 0.767 175.436 174.700 -0.052 0.000 1.007 248 T CA -0.808 61.252 62.100 -0.067 0.000 1.005 248 T CB 0.978 69.790 68.868 -0.094 0.000 1.012 248 T HN 0.514 nan 8.240 nan 0.000 0.530 249 D N 0.835 121.212 120.400 -0.038 0.000 2.149 249 D HA -0.069 4.572 4.640 0.000 0.000 0.198 249 D C 2.303 178.592 176.300 -0.019 0.000 0.990 249 D CA 1.686 55.672 54.000 -0.023 0.000 0.839 249 D CB -0.773 40.017 40.800 -0.016 0.000 0.948 249 D HN 0.740 nan 8.370 nan 0.000 0.460 250 A N 0.655 123.450 122.820 -0.042 0.000 1.898 250 A HA -0.221 4.099 4.320 0.000 0.000 0.216 250 A C 2.124 179.662 177.584 -0.078 0.000 1.181 250 A CA 1.385 53.402 52.037 -0.034 0.000 0.620 250 A CB -0.625 18.376 19.000 0.003 0.000 0.819 250 A HN 0.201 nan 8.150 nan 0.000 0.442 251 Q N -1.026 118.640 119.800 -0.223 0.000 2.170 251 Q HA -0.200 4.141 4.340 0.000 0.000 0.203 251 Q C 2.331 178.484 176.000 0.256 0.000 0.976 251 Q CA 1.630 57.373 55.803 -0.101 0.000 0.858 251 Q CB -0.169 28.491 28.738 -0.130 0.000 0.907 251 Q HN 0.723 nan 8.270 nan 0.000 0.433 252 R N 0.414 120.979 120.500 0.108 0.000 2.061 252 R HA -0.126 4.214 4.340 0.000 0.000 0.230 252 R C 2.310 178.637 176.300 0.046 0.000 1.140 252 R CA 1.884 58.032 56.100 0.079 0.000 0.940 252 R CB -0.131 30.178 30.300 0.015 0.000 0.839 252 R HN 0.169 nan 8.270 nan 0.000 0.429 253 S N 0.558 116.281 115.700 0.038 0.000 2.383 253 S HA -0.179 4.291 4.470 0.000 0.000 0.229 253 S C 1.507 176.138 174.600 0.052 0.000 1.030 253 S CA 1.619 59.834 58.200 0.025 0.000 1.002 253 S CB -0.468 62.752 63.200 0.032 0.000 0.829 253 S HN 0.453 nan 8.310 nan 0.000 0.467 254 D N 1.214 121.704 120.400 0.150 0.000 2.144 254 D HA -0.036 4.604 4.640 0.000 0.000 0.200 254 D C 1.811 178.128 176.300 0.027 0.000 0.978 254 D CA 0.455 54.586 54.000 0.219 0.000 0.833 254 D CB -0.303 40.804 40.800 0.512 0.000 0.961 254 D HN 0.273 nan 8.370 nan 0.000 0.470 255 L N 0.493 121.642 121.223 -0.124 0.000 2.042 255 L HA -0.037 4.303 4.340 0.000 0.000 0.210 255 L C 2.057 178.702 176.870 -0.374 0.000 1.076 255 L CA 2.191 56.571 54.840 -0.765 0.000 0.749 255 L CB -1.084 40.587 42.059 -0.647 0.000 0.893 255 L HN 0.034 nan 8.230 nan 0.000 0.432 256 A N -0.448 122.266 122.820 -0.177 0.000 1.902 256 A HA -0.206 4.114 4.320 0.000 0.000 0.217 256 A C 2.272 179.788 177.584 -0.114 0.000 1.181 256 A CA 1.978 53.937 52.037 -0.130 0.000 0.623 256 A CB -1.082 17.853 19.000 -0.108 0.000 0.818 256 A HN 0.515 nan 8.150 nan 0.000 0.443 257 L N -0.319 120.852 121.223 -0.086 0.000 2.083 257 L HA -0.046 4.294 4.340 0.000 0.000 0.209 257 L C 2.660 179.477 176.870 -0.087 0.000 1.083 257 L CA 2.118 56.920 54.840 -0.062 0.000 0.752 257 L CB -0.752 41.297 42.059 -0.016 0.000 0.899 257 L HN 0.347 nan 8.230 nan 0.000 0.433 258 A N -0.604 122.140 122.820 -0.127 0.000 1.902 258 A HA -0.165 4.155 4.320 0.000 0.000 0.217 258 A C 2.276 179.754 177.584 -0.176 0.000 1.181 258 A CA 1.927 53.878 52.037 -0.143 0.000 0.623 258 A CB -0.876 18.020 19.000 -0.173 0.000 0.818 258 A HN 0.482 nan 8.150 nan 0.000 0.443 259 L N -0.727 120.389 121.223 -0.178 0.000 2.046 259 L HA -0.212 4.128 4.340 0.000 0.000 0.208 259 L C 2.654 179.452 176.870 -0.120 0.000 1.077 259 L CA 1.981 56.748 54.840 -0.122 0.000 0.747 259 L CB -0.363 41.683 42.059 -0.021 0.000 0.896 259 L HN 0.467 nan 8.230 nan 0.000 0.432 260 K N 0.369 120.707 120.400 -0.103 0.000 2.057 260 K HA -0.209 4.111 4.320 0.000 0.000 0.207 260 K C 2.124 178.668 176.600 -0.094 0.000 1.049 260 K CA 1.421 57.658 56.287 -0.083 0.000 0.931 260 K CB 0.105 32.560 32.500 -0.073 0.000 0.714 260 K HN 0.183 nan 8.250 nan 0.000 0.440 261 K N 0.336 120.665 120.400 -0.118 0.000 2.025 261 K HA -0.142 4.178 4.320 0.000 0.000 0.207 261 K C 2.101 178.573 176.600 -0.213 0.000 1.049 261 K CA 1.195 57.402 56.287 -0.134 0.000 0.933 261 K CB -0.218 32.211 32.500 -0.119 0.000 0.714 261 K HN 0.078 nan 8.250 nan 0.000 0.438 262 L N 1.456 122.499 121.223 -0.300 0.000 1.994 262 L HA -0.190 4.150 4.340 0.000 0.000 0.208 262 L C 2.342 178.861 176.870 -0.585 0.000 1.071 262 L CA 2.413 56.939 54.840 -0.523 0.000 0.745 262 L CB -1.174 40.503 42.059 -0.637 0.000 0.892 262 L HN 0.340 nan 8.230 nan 0.000 0.431 263 T N -4.332 110.012 114.554 -0.351 0.000 2.962 263 T HA -0.093 4.257 4.350 0.000 0.000 0.270 263 T C 1.962 176.687 174.700 0.042 0.000 1.088 263 T CA 1.375 63.434 62.100 -0.069 0.000 1.127 263 T CB -0.614 68.326 68.868 0.119 0.000 0.883 263 T HN 0.329 nan 8.240 nan 0.000 0.493 264 S N 0.981 116.663 115.700 -0.031 0.000 2.377 264 S HA 0.086 4.556 4.470 0.000 0.000 0.223 264 S C 2.294 176.835 174.600 -0.098 0.000 1.030 264 S CA 0.464 58.674 58.200 0.017 0.000 0.970 264 S CB -0.209 62.990 63.200 -0.002 0.000 0.830 264 S HN 0.515 nan 8.310 nan 0.000 0.473 265 R N -0.265 120.118 120.500 -0.194 0.000 2.081 265 R HA -0.088 4.252 4.340 0.000 0.000 0.235 265 R C 2.048 178.174 176.300 -0.290 0.000 1.131 265 R CA 1.400 57.352 56.100 -0.247 0.000 0.960 265 R CB -0.432 29.683 30.300 -0.308 0.000 0.856 265 R HN 0.372 nan 8.270 nan 0.000 0.436 266 Y N 1.323 121.362 120.300 -0.434 0.000 2.128 266 Y HA -0.232 4.319 4.550 0.000 0.000 0.284 266 Y C 1.996 177.489 175.900 -0.677 0.000 1.154 266 Y CA 1.197 58.826 58.100 -0.785 0.000 1.149 266 Y CB -0.619 37.540 38.460 -0.502 0.000 0.976 266 Y HN 0.045 nan 8.280 nan 0.000 0.505 267 D N -0.758 119.632 120.400 -0.018 0.000 2.219 267 D HA -0.119 4.521 4.640 0.000 0.000 0.205 267 D C 1.686 178.028 176.300 0.069 0.000 0.970 267 D CA 0.824 54.907 54.000 0.139 0.000 0.851 267 D CB -0.259 40.695 40.800 0.256 0.000 0.943 267 D HN 0.235 nan 8.370 nan 0.000 0.488 268 N N 0.122 118.778 118.700 -0.074 0.000 2.457 268 N HA -0.047 4.693 4.740 0.000 0.000 0.180 268 N C 1.653 177.024 175.510 -0.231 0.000 1.050 268 N CA -0.007 52.990 53.050 -0.088 0.000 0.906 268 N CB -0.086 38.337 38.487 -0.107 0.000 0.968 268 N HN 0.150 nan 8.380 nan 0.000 0.445 269 L N -0.174 120.794 121.223 -0.425 0.000 1.990 269 L HA -0.118 4.222 4.340 0.000 0.000 0.213 269 L C 0.698 177.185 176.870 -0.637 0.000 1.072 269 L CA 1.858 56.265 54.840 -0.722 0.000 0.755 269 L CB -0.317 41.021 42.059 -1.202 0.000 0.889 269 L HN 0.019 nan 8.230 nan 0.000 0.432 270 F N -0.743 119.141 119.950 -0.110 0.000 2.698 270 F HA 0.298 4.825 4.527 0.000 0.000 0.304 270 F C 0.582 176.307 175.800 -0.124 0.000 1.108 270 F CA -0.958 57.003 58.000 -0.066 0.000 1.263 270 F CB -0.346 38.669 39.000 0.025 0.000 1.013 270 F HN 0.053 nan 8.300 nan 0.000 0.532 271 Q N 0.149 119.892 119.800 -0.095 0.000 2.451 271 Q HA -0.240 4.100 4.340 0.000 0.000 0.305 271 Q C 0.081 175.818 176.000 -0.439 0.000 1.345 271 Q CA 1.104 56.630 55.803 -0.461 0.000 0.854 271 Q CB -2.279 26.167 28.738 -0.487 0.000 1.162 271 Q HN 0.620 nan 8.270 nan 0.000 0.440 272 C N -4.174 115.146 119.300 0.033 0.000 3.323 272 C HA 0.734 5.194 4.460 0.000 0.000 0.324 272 C C 0.623 175.860 174.990 0.413 0.000 1.428 272 C CA -0.579 58.571 59.018 0.220 0.000 1.368 272 C CB 2.206 30.047 27.740 0.168 0.000 1.731 272 C HN 0.383 nan 8.230 nan 0.000 0.455 273 S N 0.654 116.563 115.700 0.348 0.000 2.443 273 S HA 0.399 4.869 4.470 0.000 0.000 0.284 273 S C -0.678 174.090 174.600 0.280 0.000 1.206 273 S CA -0.201 58.183 58.200 0.307 0.000 1.074 273 S CB -0.721 62.590 63.200 0.186 0.000 0.963 273 S HN 0.577 nan 8.310 nan 0.000 0.501 274 F N 8.934 128.963 119.950 0.131 0.000 2.466 274 F HA 0.377 4.904 4.527 0.000 0.000 0.363 274 F C -1.758 174.032 175.800 -0.018 0.000 1.109 274 F CA -2.083 55.957 58.000 0.067 0.000 1.161 274 F CB 0.720 39.761 39.000 0.068 0.000 1.117 274 F HN 0.429 nan 8.300 nan 0.000 0.539 275 P HA 0.245 nan 4.420 nan 0.000 0.274 275 P C -1.678 175.425 177.300 -0.330 0.000 1.246 275 P CA 0.188 63.089 63.100 -0.331 0.000 0.795 275 P CB 1.235 32.765 31.700 -0.285 0.000 1.006 276 Y N -3.815 116.397 120.300 -0.146 0.000 2.851 276 Y HA 0.548 5.098 4.550 0.000 0.000 0.359 276 Y C -1.680 174.169 175.900 -0.084 0.000 1.231 276 Y CA -1.179 56.837 58.100 -0.141 0.000 1.106 276 Y CB -0.307 38.171 38.460 0.030 0.000 1.409 276 Y HN 0.222 nan 8.280 nan 0.000 0.454 277 S N 1.986 117.846 115.700 0.267 0.000 2.519 277 S HA 0.772 5.242 4.470 0.000 0.000 0.309 277 S C -0.875 173.766 174.600 0.067 0.000 1.100 277 S CA -0.623 57.682 58.200 0.175 0.000 1.059 277 S CB 1.021 64.237 63.200 0.028 0.000 1.008 277 S HN 0.821 nan 8.310 nan 0.000 0.478 278 M N 1.682 121.251 119.600 -0.051 0.000 2.619 278 M HA 1.004 5.484 4.480 0.000 0.000 0.297 278 M C -0.367 175.655 176.300 -0.463 0.000 1.229 278 M CA -0.470 54.453 55.300 -0.628 0.000 0.860 278 M CB 1.451 33.154 32.600 -1.496 0.000 1.741 278 M HN 0.562 nan 8.290 nan 0.000 0.462 279 G N 0.134 108.521 108.800 -0.688 0.000 2.646 279 G HA2 0.604 4.564 3.960 0.000 0.000 0.291 279 G HA3 0.604 4.564 3.960 0.000 0.000 0.291 279 G C -2.699 171.777 174.900 -0.707 0.000 1.445 279 G CA -0.850 43.957 45.100 -0.488 0.000 0.814 279 G HN 0.791 nan 8.290 nan 0.000 0.495 280 W N 0.016 121.100 121.300 -0.359 0.000 2.520 280 W HA 0.642 5.302 4.660 0.000 0.000 0.323 280 W C 0.125 176.547 176.519 -0.163 0.000 1.062 280 W CA -0.506 56.635 57.345 -0.339 0.000 1.215 280 W CB 1.690 30.916 29.460 -0.390 0.000 1.340 280 W HN 0.435 nan 8.180 nan 0.000 0.516 281 H N 1.343 120.399 119.070 -0.023 0.000 2.505 281 H HA 0.644 5.200 4.556 0.000 0.000 0.338 281 H C 0.314 175.588 175.328 -0.089 0.000 1.057 281 H CA -0.742 55.300 56.048 -0.010 0.000 1.202 281 H CB 1.572 31.300 29.762 -0.057 0.000 1.466 281 H HN 0.645 nan 8.280 nan 0.000 0.499 282 G N 0.888 109.550 108.800 -0.229 0.000 2.727 282 G HA2 0.527 4.487 3.960 0.000 0.000 0.289 282 G HA3 0.527 4.487 3.960 0.000 0.000 0.289 282 G C -0.999 173.154 174.900 -1.245 0.000 1.418 282 G CA -0.571 44.252 45.100 -0.463 0.000 0.818 282 G HN 0.734 nan 8.290 nan 0.000 0.486 283 A N 0.973 123.109 122.820 -1.141 0.000 2.561 283 A HA 0.540 4.860 4.320 0.000 0.000 0.234 283 A C -1.816 175.182 177.584 -0.977 0.000 1.055 283 A CA -0.337 50.858 52.037 -1.404 0.000 0.756 283 A CB -0.306 18.234 19.000 -0.767 0.000 0.986 283 A HN 0.422 nan 8.150 nan 0.000 0.505 284 P HA 0.236 nan 4.420 nan 0.000 0.276 284 P C -0.597 176.505 177.300 -0.330 0.000 1.252 284 P CA -0.143 62.835 63.100 -0.203 0.000 0.802 284 P CB 0.307 32.100 31.700 0.156 0.000 1.035 285 F N 0.984 120.896 119.950 -0.064 0.000 2.759 285 F HA 0.162 4.689 4.527 0.000 0.000 0.322 285 F C 1.270 177.071 175.800 0.001 0.000 1.199 285 F CA -0.255 57.713 58.000 -0.053 0.000 1.272 285 F CB -0.895 38.066 39.000 -0.066 0.000 1.467 285 F HN 0.213 nan 8.300 nan 0.000 0.561 286 N N -0.454 118.318 118.700 0.119 0.000 2.236 286 N HA 0.170 4.910 4.740 0.000 0.000 0.196 286 N C 1.536 177.096 175.510 0.084 0.000 1.114 286 N CA 0.479 53.598 53.050 0.116 0.000 0.859 286 N CB 0.259 38.817 38.487 0.118 0.000 0.982 286 N HN 0.386 nan 8.380 nan 0.000 0.493 287 G N -0.623 108.215 108.800 0.064 0.000 2.168 287 G HA2 -0.294 3.666 3.960 0.000 0.000 0.263 287 G HA3 -0.294 3.666 3.960 0.000 0.000 0.263 287 G C -0.129 174.795 174.900 0.040 0.000 0.977 287 G CA 0.454 45.583 45.100 0.047 0.000 0.659 287 G HN 0.381 nan 8.290 nan 0.000 0.533 288 E N 0.111 120.340 120.200 0.048 0.000 2.330 288 E HA 0.492 4.842 4.350 0.000 0.000 0.256 288 E C 0.432 177.062 176.600 0.050 0.000 1.146 288 E CA -0.790 55.649 56.400 0.066 0.000 0.945 288 E CB 0.516 30.284 29.700 0.113 0.000 1.182 288 E HN 0.296 nan 8.360 nan 0.000 0.480 289 E N 1.149 121.395 120.200 0.076 0.000 2.166 289 E HA 0.033 4.383 4.350 0.000 0.000 0.279 289 E C -0.402 176.245 176.600 0.078 0.000 1.095 289 E CA 0.224 56.659 56.400 0.059 0.000 0.888 289 E CB -0.076 29.671 29.700 0.079 0.000 1.041 289 E HN 0.205 nan 8.360 nan 0.000 0.414 290 N N 4.253 122.917 118.700 -0.060 0.000 2.328 290 N HA -0.047 4.693 4.740 0.000 0.000 0.247 290 N C 0.646 175.971 175.510 -0.309 0.000 1.165 290 N CA 0.064 52.959 53.050 -0.258 0.000 0.873 290 N CB 0.519 38.894 38.487 -0.187 0.000 1.125 290 N HN 0.689 nan 8.380 nan 0.000 0.513 291 Q N 0.738 120.410 119.800 -0.214 0.000 2.291 291 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 291 Q C 1.224 177.066 176.000 -0.265 0.000 0.976 291 Q CA 1.191 56.895 55.803 -0.165 0.000 0.875 291 Q CB -0.589 28.007 28.738 -0.237 0.000 0.927 291 Q HN 0.566 nan 8.270 nan 0.000 0.450 292 H N -2.035 116.812 119.070 -0.371 0.000 2.546 292 H HA -0.002 4.554 4.556 0.000 0.000 0.277 292 H C -0.282 174.995 175.328 -0.085 0.000 1.004 292 H CA -0.168 55.669 56.048 -0.352 0.000 1.231 292 H CB -0.463 29.143 29.762 -0.259 0.000 1.382 292 H HN 0.238 nan 8.280 nan 0.000 0.580 293 W N 2.193 123.366 121.300 -0.212 0.000 2.184 293 W HA 0.256 4.916 4.660 0.000 0.000 0.338 293 W C 0.126 176.768 176.519 0.205 0.000 1.257 293 W CA -0.117 57.224 57.345 -0.007 0.000 1.243 293 W CB 0.920 30.297 29.460 -0.138 0.000 1.122 293 W HN 0.124 nan 8.180 nan 0.000 0.585 294 Q N 2.904 123.022 119.800 0.529 0.000 2.295 294 Q HA 0.322 4.662 4.340 0.000 0.000 0.259 294 Q C -1.398 174.962 176.000 0.599 0.000 0.966 294 Q CA -0.867 55.222 55.803 0.477 0.000 0.763 294 Q CB 1.174 30.097 28.738 0.308 0.000 1.283 294 Q HN 0.448 nan 8.270 nan 0.000 0.445 295 L N 5.569 127.046 121.223 0.424 0.000 2.559 295 L HA 0.299 4.639 4.340 0.000 0.000 0.282 295 L C -0.869 176.311 176.870 0.516 0.000 1.232 295 L CA 1.152 56.220 54.840 0.379 0.000 0.885 295 L CB 0.129 42.318 42.059 0.215 0.000 1.131 295 L HN 0.843 nan 8.230 nan 0.000 0.498 296 H N 3.011 122.363 119.070 0.469 0.000 3.037 296 H HA 0.752 5.308 4.556 0.000 0.000 0.336 296 H C -1.856 173.509 175.328 0.061 0.000 1.323 296 H CA -0.771 55.469 56.048 0.320 0.000 1.159 296 H CB 0.837 30.688 29.762 0.148 0.000 1.882 296 H HN 0.811 nan 8.280 nan 0.000 0.535 297 A N 2.154 124.825 122.820 -0.247 0.000 2.355 297 A HA 0.510 4.830 4.320 0.000 0.000 0.317 297 A C -1.171 176.084 177.584 -0.547 0.000 1.094 297 A CA -0.748 50.776 52.037 -0.855 0.000 0.764 297 A CB 1.261 19.283 19.000 -1.631 0.000 1.230 297 A HN 0.728 nan 8.150 nan 0.000 0.448 298 H N 0.956 119.682 119.070 -0.575 0.000 2.469 298 H HA 0.491 5.047 4.556 0.000 0.000 0.342 298 H C -1.647 173.146 175.328 -0.892 0.000 1.115 298 H CA -0.155 55.554 56.048 -0.564 0.000 1.204 298 H CB 1.503 30.822 29.762 -0.739 0.000 1.492 298 H HN 0.540 nan 8.280 nan 0.000 0.499 299 F N 2.477 122.141 119.950 -0.476 0.000 2.427 299 F HA 0.212 4.739 4.527 0.000 0.000 0.348 299 F C -0.699 174.931 175.800 -0.283 0.000 1.125 299 F CA -0.674 57.088 58.000 -0.396 0.000 0.989 299 F CB 0.906 39.821 39.000 -0.142 0.000 1.165 299 F HN 0.399 nan 8.300 nan 0.000 0.442 300 Y N 4.313 124.611 120.300 -0.002 0.000 2.712 300 Y HA 0.411 4.961 4.550 0.000 0.000 0.328 300 Y C -2.575 173.060 175.900 -0.442 0.000 0.995 300 Y CA -3.665 54.276 58.100 -0.266 0.000 1.283 300 Y CB 0.521 38.671 38.460 -0.516 0.000 1.092 300 Y HN 0.286 nan 8.280 nan 0.000 0.519 301 P HA 0.308 nan 4.420 nan 0.000 0.298 301 P C -2.266 174.891 177.300 -0.238 0.000 1.314 301 P CA -2.220 60.752 63.100 -0.213 0.000 0.854 301 P CB 2.252 33.861 31.700 -0.151 0.000 1.019 302 P HA 0.029 nan 4.420 nan 0.000 0.230 302 P C 0.387 177.690 177.300 0.006 0.000 1.168 302 P CA 0.545 63.568 63.100 -0.127 0.000 0.793 302 P CB 0.408 31.956 31.700 -0.253 0.000 0.851 303 L N 0.263 121.414 121.223 -0.120 0.000 2.525 303 L HA -0.037 4.303 4.340 0.000 0.000 0.278 303 L C 1.744 178.825 176.870 0.353 0.000 1.218 303 L CA -0.050 54.828 54.840 0.064 0.000 0.878 303 L CB 0.034 42.155 42.059 0.103 0.000 1.127 303 L HN -0.044 nan 8.230 nan 0.000 0.492 304 L N 3.115 124.483 121.223 0.243 0.000 3.031 304 L HA 0.217 4.557 4.340 0.000 0.000 0.167 304 L C 2.035 179.092 176.870 0.312 0.000 1.203 304 L CA 0.771 55.773 54.840 0.270 0.000 0.857 304 L CB -0.211 41.861 42.059 0.022 0.000 1.368 304 L HN 0.487 nan 8.230 nan 0.000 0.534 305 R N -0.205 120.309 120.500 0.023 0.000 2.189 305 R HA 0.312 4.652 4.340 0.000 0.000 0.203 305 R C 0.324 176.423 176.300 -0.335 0.000 1.012 305 R CA 0.807 56.885 56.100 -0.037 0.000 1.015 305 R CB 0.159 30.402 30.300 -0.095 0.000 0.938 305 R HN 0.599 nan 8.270 nan 0.000 0.472 306 S N -2.059 113.222 115.700 -0.697 0.000 2.714 306 S HA 0.375 4.845 4.470 0.000 0.000 0.280 306 S C 0.179 174.195 174.600 -0.972 0.000 1.200 306 S CA -0.336 57.108 58.200 -1.260 0.000 0.900 306 S CB 0.867 63.752 63.200 -0.525 0.000 1.235 306 S HN -0.032 nan 8.310 nan 0.000 0.512 307 A N 0.566 123.030 122.820 -0.593 0.000 2.168 307 A HA 0.222 4.542 4.320 0.000 0.000 0.215 307 A C 1.763 179.277 177.584 -0.117 0.000 1.152 307 A CA 1.821 53.756 52.037 -0.171 0.000 0.716 307 A CB -1.224 17.755 19.000 -0.035 0.000 0.794 307 A HN 1.515 nan 8.150 nan 0.000 0.465 308 T N -4.761 109.701 114.554 -0.153 0.000 3.040 308 T HA 0.393 4.743 4.350 0.000 0.000 0.266 308 T C -0.040 174.625 174.700 -0.058 0.000 1.005 308 T CA 0.076 62.138 62.100 -0.063 0.000 0.906 308 T CB 0.160 69.021 68.868 -0.012 0.000 1.082 308 T HN -0.033 nan 8.240 nan 0.000 0.531 309 V N 3.547 123.367 119.914 -0.156 0.000 2.326 309 V HA 0.556 4.676 4.120 0.000 0.000 0.281 309 V C 0.083 176.038 176.094 -0.231 0.000 1.015 309 V CA -1.204 60.957 62.300 -0.232 0.000 0.823 309 V CB 0.945 32.557 31.823 -0.352 0.000 1.009 309 V HN 0.592 nan 8.190 nan 0.000 0.436 310 R N 3.251 123.618 120.500 -0.222 0.000 2.691 310 R HA 0.780 5.120 4.340 0.000 0.000 0.259 310 R C -0.442 175.706 176.300 -0.253 0.000 1.048 310 R CA -1.019 54.953 56.100 -0.212 0.000 1.086 310 R CB 1.418 31.548 30.300 -0.282 0.000 1.166 310 R HN 0.412 nan 8.270 nan 0.000 0.526 311 K N 1.082 121.402 120.400 -0.133 0.000 2.174 311 K HA 0.248 4.568 4.320 0.000 0.000 0.275 311 K C -1.618 174.907 176.600 -0.125 0.000 1.015 311 K CA -0.253 55.991 56.287 -0.072 0.000 0.933 311 K CB 0.691 33.191 32.500 -0.001 0.000 1.025 311 K HN 0.464 nan 8.250 nan 0.000 0.463 312 F N 4.141 124.093 119.950 0.003 0.000 2.411 312 F HA 0.365 4.892 4.527 0.000 0.000 0.352 312 F C -0.014 175.782 175.800 -0.007 0.000 1.123 312 F CA -0.810 57.232 58.000 0.069 0.000 1.044 312 F CB 1.418 40.503 39.000 0.142 0.000 1.135 312 F HN 0.224 nan 8.300 nan 0.000 0.461 313 M N 6.184 125.840 119.600 0.095 0.000 2.664 313 M HA 0.272 4.752 4.480 0.000 0.000 0.332 313 M C 0.087 176.438 176.300 0.085 0.000 1.354 313 M CA -0.097 55.186 55.300 -0.028 0.000 1.399 313 M CB -0.263 32.230 32.600 -0.179 0.000 1.224 313 M HN 0.535 nan 8.290 nan 0.000 0.479 314 V N 0.436 120.418 119.914 0.113 0.000 6.652 314 V HA 0.778 4.898 4.120 0.000 0.000 0.274 314 V C 1.521 177.657 176.094 0.070 0.000 1.662 314 V CA 0.269 62.636 62.300 0.112 0.000 0.592 314 V CB -0.674 31.241 31.823 0.155 0.000 1.533 314 V HN 0.552 nan 8.190 nan 0.000 0.374 315 G N -0.846 107.999 108.800 0.075 0.000 2.839 315 G HA2 -0.399 3.561 3.960 0.000 0.000 0.221 315 G HA3 -0.399 3.561 3.960 0.000 0.000 0.221 315 G C 1.400 176.332 174.900 0.052 0.000 1.271 315 G CA 2.233 47.370 45.100 0.062 0.000 0.789 315 G HN 0.900 nan 8.290 nan 0.000 0.659 316 Y N 1.984 122.288 120.300 0.006 0.000 2.128 316 Y HA -0.140 4.410 4.550 0.000 0.000 0.284 316 Y C 3.040 178.933 175.900 -0.011 0.000 1.154 316 Y CA 2.482 60.580 58.100 -0.002 0.000 1.149 316 Y CB -0.317 38.140 38.460 -0.004 0.000 0.976 316 Y HN 0.393 nan 8.280 nan 0.000 0.505 317 E N -0.236 119.964 120.200 0.001 0.000 2.085 317 E HA -0.245 4.105 4.350 0.000 0.000 0.194 317 E C 2.107 178.628 176.600 -0.131 0.000 0.994 317 E CA 2.291 58.648 56.400 -0.072 0.000 0.801 317 E CB -0.385 29.290 29.700 -0.043 0.000 0.743 317 E HN 0.586 nan 8.360 nan 0.000 0.453 318 M N -0.661 118.884 119.600 -0.091 0.000 2.388 318 M HA 0.051 4.531 4.480 0.000 0.000 0.265 318 M C 1.633 177.869 176.300 -0.107 0.000 1.088 318 M CA 0.927 56.181 55.300 -0.077 0.000 1.134 318 M CB 0.135 32.718 32.600 -0.028 0.000 1.384 318 M HN 0.028 nan 8.290 nan 0.000 0.447 319 L N -0.955 120.175 121.223 -0.155 0.000 2.463 319 L HA 0.240 4.580 4.340 0.000 0.000 0.219 319 L C 2.032 178.757 176.870 -0.241 0.000 1.088 319 L CA 0.199 54.946 54.840 -0.156 0.000 0.849 319 L CB -0.129 41.860 42.059 -0.116 0.000 1.012 319 L HN 0.246 nan 8.230 nan 0.000 0.468 320 A N -0.216 122.339 122.820 -0.441 0.000 1.878 320 A HA 0.341 4.661 4.320 0.000 0.000 0.188 320 A C 0.094 177.446 177.584 -0.386 0.000 2.104 320 A CA 0.162 51.882 52.037 -0.529 0.000 1.140 320 A CB 0.611 18.942 19.000 -1.115 0.000 1.057 320 A HN 0.182 nan 8.150 nan 0.000 0.646 321 E N -0.595 119.308 120.200 -0.496 0.000 2.388 321 E HA 0.376 4.726 4.350 0.000 0.000 0.280 321 E C -1.460 175.122 176.600 -0.030 0.000 1.019 321 E CA -0.521 55.795 56.400 -0.140 0.000 0.806 321 E CB 0.686 30.390 29.700 0.007 0.000 1.246 321 E HN 0.137 nan 8.360 nan 0.000 0.443 322 T N 2.370 116.909 114.554 -0.025 0.000 2.934 322 T HA 0.044 4.394 4.350 0.000 0.000 0.306 322 T C -0.212 174.493 174.700 0.007 0.000 1.042 322 T CA 0.126 62.194 62.100 -0.053 0.000 1.145 322 T CB 0.597 69.397 68.868 -0.113 0.000 0.982 322 T HN 0.385 nan 8.240 nan 0.000 0.544 323 Q N 2.153 121.935 119.800 -0.031 0.000 2.397 323 Q HA 0.414 4.754 4.340 0.000 0.000 0.275 323 Q C -1.149 174.785 176.000 -0.110 0.000 1.090 323 Q CA -0.967 54.822 55.803 -0.024 0.000 0.809 323 Q CB 2.000 30.774 28.738 0.060 0.000 1.362 323 Q HN 0.891 nan 8.270 nan 0.000 0.431 324 R N 1.274 121.706 120.500 -0.113 0.000 2.750 324 R HA 0.551 4.891 4.340 0.000 0.000 0.281 324 R C -0.622 175.607 176.300 -0.119 0.000 0.972 324 R CA -0.697 55.323 56.100 -0.134 0.000 0.912 324 R CB 1.270 31.485 30.300 -0.142 0.000 1.187 324 R HN 0.471 nan 8.270 nan 0.000 0.464 325 D N 1.880 122.213 120.400 -0.112 0.000 2.360 325 D HA 0.110 4.750 4.640 0.000 0.000 0.210 325 D C 0.553 176.786 176.300 -0.112 0.000 1.047 325 D CA 0.423 54.367 54.000 -0.094 0.000 0.854 325 D CB 0.552 41.316 40.800 -0.061 0.000 0.936 325 D HN 0.443 nan 8.370 nan 0.000 0.514 326 L N -1.399 119.744 121.223 -0.133 0.000 2.415 326 L HA 0.565 4.905 4.340 0.000 0.000 0.256 326 L C -0.173 176.619 176.870 -0.130 0.000 1.010 326 L CA -0.920 53.838 54.840 -0.136 0.000 0.826 326 L CB 2.108 44.088 42.059 -0.132 0.000 1.405 326 L HN -0.264 nan 8.230 nan 0.000 0.410 327 T N -1.149 113.347 114.554 -0.096 0.000 2.849 327 T HA 0.539 4.889 4.350 0.000 0.000 0.284 327 T C 1.221 175.881 174.700 -0.068 0.000 1.004 327 T CA 0.023 62.086 62.100 -0.062 0.000 1.021 327 T CB 1.583 70.451 68.868 0.001 0.000 1.013 327 T HN 0.932 nan 8.240 nan 0.000 0.527 328 A N 1.090 123.872 122.820 -0.063 0.000 1.940 328 A HA -0.055 4.265 4.320 0.000 0.000 0.219 328 A C 2.134 179.716 177.584 -0.005 0.000 1.176 328 A CA 1.740 53.748 52.037 -0.049 0.000 0.631 328 A CB -1.003 17.952 19.000 -0.076 0.000 0.814 328 A HN 0.920 nan 8.150 nan 0.000 0.446 329 E N 0.126 120.336 120.200 0.016 0.000 2.106 329 E HA -0.160 4.190 4.350 0.000 0.000 0.192 329 E C 2.217 178.837 176.600 0.034 0.000 0.984 329 E CA 1.492 57.914 56.400 0.038 0.000 0.806 329 E CB -0.302 29.432 29.700 0.057 0.000 0.750 329 E HN 0.782 nan 8.360 nan 0.000 0.458 330 Q N 0.191 120.002 119.800 0.018 0.000 2.046 330 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 330 Q C 2.301 178.338 176.000 0.061 0.000 0.975 330 Q CA 1.308 57.129 55.803 0.029 0.000 0.836 330 Q CB -0.270 28.471 28.738 0.006 0.000 0.896 330 Q HN 0.300 nan 8.270 nan 0.000 0.428 331 A N 1.558 124.389 122.820 0.017 0.000 1.883 331 A HA -0.196 4.124 4.320 0.000 0.000 0.217 331 A C 2.366 180.077 177.584 0.212 0.000 1.186 331 A CA 1.861 53.939 52.037 0.070 0.000 0.624 331 A CB -0.970 17.953 19.000 -0.130 0.000 0.822 331 A HN 0.408 nan 8.150 nan 0.000 0.444 332 A N -0.481 122.406 122.820 0.111 0.000 1.902 332 A HA -0.184 4.136 4.320 0.000 0.000 0.217 332 A C 2.028 179.647 177.584 0.059 0.000 1.181 332 A CA 1.911 53.996 52.037 0.081 0.000 0.623 332 A CB -0.576 18.449 19.000 0.041 0.000 0.818 332 A HN 0.715 nan 8.150 nan 0.000 0.443 333 E N -0.262 119.974 120.200 0.060 0.000 2.058 333 E HA -0.238 4.112 4.350 0.000 0.000 0.194 333 E C 2.218 178.844 176.600 0.043 0.000 0.997 333 E CA 1.322 57.747 56.400 0.042 0.000 0.801 333 E CB -0.134 29.593 29.700 0.045 0.000 0.746 333 E HN 0.586 nan 8.360 nan 0.000 0.450 334 R N -0.067 120.488 120.500 0.091 0.000 2.105 334 R HA -0.106 4.234 4.340 0.000 0.000 0.239 334 R C 2.535 178.819 176.300 -0.027 0.000 1.135 334 R CA 1.391 57.535 56.100 0.072 0.000 0.967 334 R CB -0.220 30.210 30.300 0.216 0.000 0.861 334 R HN 0.283 nan 8.270 nan 0.000 0.442 335 L N -0.131 121.089 121.223 -0.004 0.000 2.109 335 L HA -0.118 4.222 4.340 0.000 0.000 0.207 335 L C 2.335 179.143 176.870 -0.103 0.000 1.086 335 L CA 1.182 55.963 54.840 -0.098 0.000 0.760 335 L CB -0.218 41.804 42.059 -0.061 0.000 0.910 335 L HN 0.127 nan 8.230 nan 0.000 0.437 336 R N -0.263 120.202 120.500 -0.058 0.000 2.235 336 R HA -0.011 4.329 4.340 0.000 0.000 0.213 336 R C 2.207 178.473 176.300 -0.057 0.000 1.059 336 R CA 0.827 56.892 56.100 -0.059 0.000 0.997 336 R CB -0.182 30.098 30.300 -0.034 0.000 0.884 336 R HN 0.303 nan 8.270 nan 0.000 0.462 337 A N 1.210 123.998 122.820 -0.054 0.000 2.014 337 A HA -0.019 4.301 4.320 0.000 0.000 0.218 337 A C 1.374 178.919 177.584 -0.064 0.000 1.163 337 A CA 0.634 52.642 52.037 -0.048 0.000 0.652 337 A CB -0.238 18.741 19.000 -0.034 0.000 0.808 337 A HN 0.157 nan 8.150 nan 0.000 0.449 338 V N -2.690 117.167 119.914 -0.095 0.000 3.403 338 V HA 0.616 4.736 4.120 0.000 0.000 0.305 338 V C 0.555 176.596 176.094 -0.089 0.000 1.060 338 V CA -0.279 61.960 62.300 -0.102 0.000 1.053 338 V CB 1.003 32.738 31.823 -0.147 0.000 1.198 338 V HN 0.224 nan 8.190 nan 0.000 0.447 339 S N 0.344 115.997 115.700 -0.079 0.000 2.584 339 S HA 0.280 4.750 4.470 0.000 0.000 0.273 339 S C 0.421 174.972 174.600 -0.083 0.000 1.311 339 S CA 0.071 58.232 58.200 -0.065 0.000 1.034 339 S CB 0.784 63.958 63.200 -0.044 0.000 0.939 339 S HN 1.064 nan 8.310 nan 0.000 0.513 340 D N 2.373 122.728 120.400 -0.075 0.000 2.342 340 D HA 0.144 4.784 4.640 0.000 0.000 0.221 340 D C -0.254 176.011 176.300 -0.058 0.000 1.101 340 D CA -0.079 53.869 54.000 -0.086 0.000 0.837 340 D CB -0.423 40.321 40.800 -0.094 0.000 0.938 340 D HN 0.318 nan 8.370 nan 0.000 0.508 341 I N 1.601 122.147 120.570 -0.040 0.000 2.330 341 I HA 0.109 4.279 4.170 0.000 0.000 0.289 341 I C 0.427 176.538 176.117 -0.010 0.000 1.001 341 I CA -0.991 60.300 61.300 -0.014 0.000 1.193 341 I CB 0.855 38.849 38.000 -0.009 0.000 1.345 341 I HN 0.040 nan 8.210 nan 0.000 0.461 342 H N 6.436 125.457 119.070 -0.082 0.000 3.140 342 H HA -0.126 4.430 4.556 0.000 0.000 0.316 342 H C 1.067 176.314 175.328 -0.135 0.000 0.986 342 H CA 0.676 56.636 56.048 -0.146 0.000 1.397 342 H CB 0.676 30.310 29.762 -0.214 0.000 1.377 342 H HN 0.667 nan 8.280 nan 0.000 0.585 343 F N 4.340 124.038 119.950 -0.421 0.000 2.236 343 F HA -0.152 4.375 4.527 0.000 0.000 0.302 343 F C 1.827 177.629 175.800 0.003 0.000 1.073 343 F CA 1.051 58.942 58.000 -0.181 0.000 1.336 343 F CB -0.338 38.535 39.000 -0.212 0.000 1.040 343 F HN 0.345 nan 8.300 nan 0.000 0.507 344 R N 0.528 120.953 120.500 -0.124 0.000 2.280 344 R HA 0.183 4.523 4.340 0.000 0.000 0.195 344 R C 0.301 176.628 176.300 0.045 0.000 0.935 344 R CA 0.282 56.407 56.100 0.041 0.000 1.033 344 R CB -0.017 30.259 30.300 -0.040 0.000 0.964 344 R HN 0.473 nan 8.270 nan 0.000 0.489 345 E N 0.000 120.228 120.200 0.046 0.000 2.725 345 E HA 0.000 4.350 4.350 0.000 0.000 0.291 345 E CA 0.000 56.413 56.400 0.022 0.000 0.976 345 E CB 0.000 29.703 29.700 0.005 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440