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 1hxq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQFNPVDHPH RRYNPLTGQW ILVSPHRAKR PWQGAXXXXX XXVLPAHDPD DATA SEQUENCE CFLCAGNVRV TGDKNPDYTG TYVFTNDFAA LMSDTPDAPE SHDPLMRCQS DATA SEQUENCE ARGTSRVICF SPDHSKTLPE LSVAALTEIV KTWQEQTAEL GKTYPWVQVF DATA SEQUENCE ENKGAAMGCS NPHPHGQIWA NSFLPNEAER EDRLQKEYFA EQKSPMLVDY DATA SEQUENCE VQRELADGSR TVVETEHWLA VVPYWAAWPF ETLLLPKAHV LRITDLTDAQ DATA SEQUENCE RSDLALALKK LTSRYDNLFQ CSFPYSMGWH GAPFNGEENQ HWQLHAHFYP DATA SEQUENCE PLLRSATVRK FMVGYEMLAE TQRDLTAEQA AERLRAVSDI HFRESGV 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 0.000 174.719 174.700 0.031 0.000 1.109 2 T CA 0.000 62.115 62.100 0.024 0.000 1.349 2 T CB 0.000 68.888 68.868 0.034 0.000 0.612 3 Q N 2.015 121.864 119.800 0.081 0.000 2.256 3 Q HA 0.645 4.985 4.340 0.000 0.000 0.254 3 Q C -0.721 175.402 176.000 0.205 0.000 0.916 3 Q CA -0.653 55.220 55.803 0.117 0.000 0.932 3 Q CB 0.612 29.410 28.738 0.101 0.000 1.207 3 Q HN 0.600 nan 8.270 nan 0.000 0.426 4 F N 4.480 124.461 119.950 0.051 0.000 2.608 4 F HA 0.174 4.701 4.527 0.000 0.000 0.380 4 F C -0.563 175.370 175.800 0.221 0.000 1.083 4 F CA 0.677 58.759 58.000 0.137 0.000 1.266 4 F CB 0.462 39.480 39.000 0.030 0.000 1.076 4 F HN 0.764 nan 8.300 nan 0.000 0.574 5 N N 7.962 126.445 118.700 -0.361 0.000 2.629 5 N HA 0.289 5.030 4.740 0.000 0.000 0.277 5 N C -2.332 172.743 175.510 -0.724 0.000 1.188 5 N CA -2.075 50.733 53.050 -0.402 0.000 0.835 5 N CB 1.671 40.022 38.487 -0.228 0.000 1.420 5 N HN 0.197 nan 8.380 nan 0.000 0.542 6 P HA -0.101 nan 4.420 nan 0.000 0.226 6 P C 0.899 178.087 177.300 -0.185 0.000 1.146 6 P CA 0.615 63.391 63.100 -0.539 0.000 0.773 6 P CB 0.572 32.062 31.700 -0.351 0.000 0.772 7 V N 0.230 120.032 119.914 -0.186 0.000 3.129 7 V HA -0.063 4.057 4.120 0.000 0.000 0.259 7 V C 1.696 177.710 176.094 -0.133 0.000 1.116 7 V CA 1.753 63.999 62.300 -0.091 0.000 1.127 7 V CB -0.690 31.083 31.823 -0.083 0.000 0.742 7 V HN 0.082 nan 8.190 nan 0.000 0.474 8 D N -2.277 117.941 120.400 -0.304 0.000 2.470 8 D HA 0.139 4.780 4.640 0.000 0.000 0.238 8 D C 0.593 176.678 176.300 -0.359 0.000 1.054 8 D CA 0.268 54.042 54.000 -0.377 0.000 0.896 8 D CB 0.241 40.621 40.800 -0.700 0.000 1.118 8 D HN 0.493 nan 8.370 nan 0.000 0.497 9 H N 0.461 119.435 119.070 -0.160 0.000 2.458 9 H HA 0.369 4.925 4.556 0.000 0.000 0.330 9 H C -2.246 173.179 175.328 0.161 0.000 1.111 9 H CA -1.933 54.063 56.048 -0.087 0.000 1.245 9 H CB 1.550 31.141 29.762 -0.286 0.000 1.456 9 H HN -0.198 nan 8.280 nan 0.000 0.488 10 P HA -0.008 nan 4.420 nan 0.000 0.268 10 P C -0.628 176.951 177.300 0.465 0.000 1.208 10 P CA 0.613 63.912 63.100 0.332 0.000 0.777 10 P CB 0.584 32.419 31.700 0.225 0.000 0.875 11 H N -0.403 118.801 119.070 0.222 0.000 2.876 11 H HA 0.477 5.033 4.556 0.000 0.000 0.284 11 H C -1.163 174.279 175.328 0.190 0.000 1.445 11 H CA -0.978 55.217 56.048 0.246 0.000 1.141 11 H CB 0.705 30.723 29.762 0.426 0.000 1.816 11 H HN 0.269 nan 8.280 nan 0.000 0.511 12 R N 0.495 121.129 120.500 0.223 0.000 2.670 12 R HA 0.622 4.963 4.340 0.000 0.000 0.289 12 R C -0.385 176.240 176.300 0.542 0.000 0.965 12 R CA -0.894 55.350 56.100 0.240 0.000 0.899 12 R CB 2.541 32.934 30.300 0.155 0.000 1.173 12 R HN 0.494 nan 8.270 nan 0.000 0.456 13 R N 1.527 122.324 120.500 0.496 0.000 2.562 13 R HA 0.243 4.583 4.340 0.000 0.000 0.298 13 R C -1.230 175.305 176.300 0.393 0.000 0.961 13 R CA -0.857 55.535 56.100 0.485 0.000 0.881 13 R CB 1.625 31.944 30.300 0.033 0.000 1.159 13 R HN 0.484 nan 8.270 nan 0.000 0.450 14 Y N 2.273 122.531 120.300 -0.069 0.000 2.299 14 Y HA 0.178 4.728 4.550 0.000 0.000 0.326 14 Y C -0.265 175.427 175.900 -0.346 0.000 1.164 14 Y CA -0.626 57.037 58.100 -0.728 0.000 1.234 14 Y CB 0.971 38.734 38.460 -1.162 0.000 1.219 14 Y HN 0.466 nan 8.280 nan 0.000 0.497 15 N N 7.754 125.819 118.700 -1.059 0.000 2.501 15 N HA 0.263 5.003 4.740 0.000 0.000 0.245 15 N C -2.357 172.201 175.510 -1.588 0.000 0.974 15 N CA -2.476 49.828 53.050 -1.244 0.000 0.941 15 N CB 1.633 39.597 38.487 -0.871 0.000 1.122 15 N HN 0.422 nan 8.380 nan 0.000 0.507 16 P HA -0.007 nan 4.420 nan 0.000 0.237 16 P C 1.069 177.926 177.300 -0.739 0.000 1.178 16 P CA 0.532 63.069 63.100 -0.939 0.000 0.766 16 P CB 0.565 31.947 31.700 -0.531 0.000 0.876 17 L N -0.365 120.343 121.223 -0.857 0.000 2.477 17 L HA 0.069 4.409 4.340 0.000 0.000 0.220 17 L C 2.016 178.660 176.870 -0.377 0.000 1.106 17 L CA 1.555 56.091 54.840 -0.506 0.000 0.851 17 L CB -0.383 41.457 42.059 -0.365 0.000 0.994 17 L HN 0.109 nan 8.230 nan 0.000 0.462 18 T N -6.146 108.125 114.554 -0.473 0.000 2.986 18 T HA 0.231 4.581 4.350 0.000 0.000 0.264 18 T C 1.342 175.839 174.700 -0.339 0.000 0.964 18 T CA 0.473 62.376 62.100 -0.328 0.000 0.895 18 T CB 0.940 69.635 68.868 -0.287 0.000 1.163 18 T HN 0.218 nan 8.240 nan 0.000 0.517 19 G N 1.639 110.111 108.800 -0.546 0.000 2.160 19 G HA2 -0.218 3.742 3.960 0.000 0.000 0.251 19 G HA3 -0.218 3.742 3.960 0.000 0.000 0.251 19 G C -0.255 174.448 174.900 -0.328 0.000 1.008 19 G CA 0.316 45.164 45.100 -0.420 0.000 0.724 19 G HN 0.724 nan 8.290 nan 0.000 0.514 20 Q N -1.801 117.705 119.800 -0.490 0.000 2.359 20 Q HA 0.667 5.007 4.340 0.000 0.000 0.275 20 Q C -0.422 175.387 176.000 -0.318 0.000 1.082 20 Q CA -0.929 54.733 55.803 -0.235 0.000 0.849 20 Q CB 1.463 30.115 28.738 -0.143 0.000 1.377 20 Q HN 0.318 nan 8.270 nan 0.000 0.452 21 W N 0.453 121.767 121.300 0.024 0.000 2.576 21 W HA 0.579 5.239 4.660 0.000 0.000 0.360 21 W C -0.615 175.916 176.519 0.020 0.000 1.109 21 W CA -0.381 57.008 57.345 0.073 0.000 1.237 21 W CB 0.805 30.334 29.460 0.115 0.000 1.369 21 W HN 0.354 nan 8.180 nan 0.000 0.609 22 I N 2.110 122.854 120.570 0.291 0.000 2.533 22 I HA 0.255 4.426 4.170 0.000 0.000 0.290 22 I C -0.976 175.213 176.117 0.120 0.000 1.056 22 I CA -0.846 60.535 61.300 0.135 0.000 1.057 22 I CB 1.567 39.606 38.000 0.064 0.000 1.240 22 I HN 0.116 nan 8.210 nan 0.000 0.423 23 L N 8.131 129.397 121.223 0.073 0.000 2.292 23 L HA 0.710 5.050 4.340 0.000 0.000 0.284 23 L C -0.940 175.888 176.870 -0.070 0.000 1.065 23 L CA -0.088 54.767 54.840 0.026 0.000 0.806 23 L CB 1.185 43.291 42.059 0.078 0.000 1.175 23 L HN 0.359 nan 8.230 nan 0.000 0.431 24 V N 4.010 123.813 119.914 -0.186 0.000 2.495 24 V HA 0.512 4.633 4.120 0.000 0.000 0.298 24 V C -0.016 175.992 176.094 -0.142 0.000 1.031 24 V CA -0.448 61.708 62.300 -0.240 0.000 0.871 24 V CB 1.540 33.061 31.823 -0.503 0.000 0.988 24 V HN 0.845 nan 8.190 nan 0.000 0.432 25 S N 6.270 121.917 115.700 -0.089 0.000 2.150 25 S HA 0.299 4.770 4.470 0.000 0.000 0.171 25 S C -1.697 172.829 174.600 -0.125 0.000 1.620 25 S CA -0.916 57.256 58.200 -0.046 0.000 1.190 25 S CB 1.172 64.261 63.200 -0.185 0.000 1.102 25 S HN 0.709 nan 8.310 nan 0.000 0.464 26 P HA -0.169 nan 4.420 nan 0.000 0.219 26 P C 0.878 178.187 177.300 0.015 0.000 1.146 26 P CA 1.280 64.397 63.100 0.028 0.000 0.808 26 P CB -0.307 31.445 31.700 0.086 0.000 0.779 27 H N -1.591 117.472 119.070 -0.011 0.000 2.561 27 H HA 0.166 4.723 4.556 0.000 0.000 0.278 27 H C 1.688 177.015 175.328 -0.003 0.000 1.014 27 H CA 0.138 56.178 56.048 -0.013 0.000 1.211 27 H CB -0.603 29.156 29.762 -0.005 0.000 1.365 27 H HN 0.037 nan 8.280 nan 0.000 0.594 28 R N 0.709 120.926 120.500 -0.471 0.000 2.310 28 R HA 0.287 4.627 4.340 0.000 0.000 0.202 28 R C 0.357 176.580 176.300 -0.128 0.000 0.933 28 R CA 0.554 56.463 56.100 -0.318 0.000 1.054 28 R CB 0.692 30.736 30.300 -0.426 0.000 0.985 28 R HN 0.391 nan 8.270 nan 0.000 0.489 29 A N 0.994 123.766 122.820 -0.080 0.000 2.956 29 A HA 0.225 4.546 4.320 0.000 0.000 0.294 29 A C 0.370 177.962 177.584 0.014 0.000 0.993 29 A CA -0.381 51.640 52.037 -0.026 0.000 1.032 29 A CB 0.307 19.282 19.000 -0.042 0.000 1.129 29 A HN -0.067 nan 8.150 nan 0.000 0.505 30 K N 0.360 120.779 120.400 0.032 0.000 2.387 30 K HA 0.128 4.448 4.320 0.000 0.000 0.203 30 K C 0.473 177.127 176.600 0.090 0.000 1.030 30 K CA -0.130 56.192 56.287 0.059 0.000 1.099 30 K CB 0.668 33.197 32.500 0.049 0.000 0.863 30 K HN 0.595 nan 8.250 nan 0.000 0.529 31 R N 2.729 123.288 120.500 0.097 0.000 2.441 31 R HA 0.169 4.509 4.340 0.000 0.000 0.284 31 R C -2.110 174.315 176.300 0.209 0.000 1.070 31 R CA -1.199 54.971 56.100 0.117 0.000 1.047 31 R CB 0.449 30.802 30.300 0.088 0.000 1.016 31 R HN -0.150 nan 8.270 nan 0.000 0.477 32 P HA 0.006 nan 4.420 nan 0.000 0.273 32 P C -0.930 176.618 177.300 0.413 0.000 1.258 32 P CA -0.067 63.207 63.100 0.291 0.000 0.802 32 P CB 0.165 31.835 31.700 -0.051 0.000 1.040 33 W N -0.699 120.631 121.300 0.049 0.000 2.469 33 W HA 0.408 5.068 4.660 0.000 0.000 0.320 33 W C -0.106 176.444 176.519 0.051 0.000 1.086 33 W CA -0.795 56.589 57.345 0.064 0.000 1.211 33 W CB -0.494 29.016 29.460 0.083 0.000 1.298 33 W HN 0.209 nan 8.180 nan 0.000 0.525 34 Q N 1.563 121.494 119.800 0.217 0.000 2.227 34 Q HA 0.447 4.787 4.340 0.000 0.000 0.245 34 Q C 0.766 176.836 176.000 0.117 0.000 0.926 34 Q CA -0.473 55.391 55.803 0.101 0.000 0.895 34 Q CB 1.557 30.335 28.738 0.067 0.000 1.230 34 Q HN 0.674 nan 8.270 nan 0.000 0.450 35 G N 0.606 109.441 108.800 0.059 0.000 2.771 35 G HA2 0.283 4.243 3.960 0.000 0.000 0.242 35 G HA3 0.283 4.243 3.960 0.000 0.000 0.242 35 G C 0.063 175.005 174.900 0.071 0.000 1.233 35 G CA 0.309 45.447 45.100 0.063 0.000 0.858 35 G HN 0.910 nan 8.290 nan 0.000 0.591 45 L N 7.187 128.444 121.223 0.056 0.000 2.360 45 L HA 0.695 5.035 4.340 0.000 0.000 0.271 45 L C -1.817 175.098 176.870 0.075 0.000 1.057 45 L CA -1.692 53.197 54.840 0.080 0.000 0.803 45 L CB 1.947 44.075 42.059 0.114 0.000 1.207 45 L HN 0.413 nan 8.230 nan 0.000 0.445 46 P HA 0.148 nan 4.420 nan 0.000 0.276 46 P C -0.163 177.188 177.300 0.084 0.000 1.244 46 P CA -0.471 62.661 63.100 0.055 0.000 0.801 46 P CB 1.310 33.019 31.700 0.014 0.000 1.006 47 A N 0.818 123.683 122.820 0.075 0.000 2.119 47 A HA -0.056 4.265 4.320 0.000 0.000 0.217 47 A C 0.970 178.645 177.584 0.151 0.000 1.153 47 A CA 1.112 53.203 52.037 0.091 0.000 0.692 47 A CB -0.687 18.351 19.000 0.063 0.000 0.799 47 A HN 0.735 nan 8.150 nan 0.000 0.458 48 H N -0.397 118.670 119.070 -0.004 0.000 2.856 48 H HA 0.358 4.914 4.556 0.000 0.000 0.355 48 H C -2.312 172.927 175.328 -0.149 0.000 1.079 48 H CA -0.582 55.441 56.048 -0.041 0.000 1.240 48 H CB 1.694 31.435 29.762 -0.035 0.000 1.701 48 H HN 0.234 nan 8.280 nan 0.000 0.527 49 D N 5.875 125.800 120.400 -0.793 0.000 2.391 49 D HA 0.205 4.845 4.640 0.000 0.000 0.245 49 D C -2.008 173.954 176.300 -0.562 0.000 1.069 49 D CA -2.147 51.478 54.000 -0.625 0.000 0.831 49 D CB 2.884 43.154 40.800 -0.882 0.000 1.204 49 D HN 0.255 nan 8.370 nan 0.000 0.503 50 P HA -0.076 nan 4.420 nan 0.000 0.216 50 P C 0.288 177.534 177.300 -0.091 0.000 1.150 50 P CA 1.167 64.231 63.100 -0.060 0.000 0.837 50 P CB 0.389 32.078 31.700 -0.018 0.000 0.786 51 D N -2.120 118.186 120.400 -0.156 0.000 2.369 51 D HA 0.024 4.664 4.640 0.000 0.000 0.211 51 D C 0.262 176.398 176.300 -0.273 0.000 1.077 51 D CA -0.085 53.813 54.000 -0.169 0.000 0.842 51 D CB -0.690 40.005 40.800 -0.174 0.000 0.947 51 D HN 0.130 nan 8.370 nan 0.000 0.509 52 C N 1.675 120.829 119.300 -0.244 0.000 2.651 52 C HA 0.013 4.473 4.460 0.000 0.000 0.410 52 C C 1.633 176.610 174.990 -0.022 0.000 1.372 52 C CA -0.369 58.554 59.018 -0.157 0.000 1.707 52 C CB -1.412 26.293 27.740 -0.058 0.000 2.501 52 C HN 0.137 nan 8.230 nan 0.000 0.598 53 F N 4.133 124.092 119.950 0.016 0.000 2.604 53 F HA 0.056 4.583 4.527 0.000 0.000 0.298 53 F C 1.761 177.535 175.800 -0.045 0.000 1.131 53 F CA 0.975 58.967 58.000 -0.013 0.000 1.457 53 F CB -0.419 38.590 39.000 0.016 0.000 1.095 53 F HN 0.610 nan 8.300 nan 0.000 0.574 54 L N -2.185 119.107 121.223 0.116 0.000 2.590 54 L HA 0.097 4.437 4.340 0.000 0.000 0.227 54 L C 0.783 177.531 176.870 -0.204 0.000 1.099 54 L CA -0.044 54.757 54.840 -0.064 0.000 0.872 54 L CB -0.350 41.570 42.059 -0.232 0.000 1.088 54 L HN -0.050 nan 8.230 nan 0.000 0.479 55 C N 1.573 120.846 119.300 -0.045 0.000 2.657 55 C HA 0.447 4.907 4.460 0.000 0.000 0.404 55 C C 1.322 176.394 174.990 0.137 0.000 1.291 55 C CA -0.911 58.150 59.018 0.072 0.000 2.218 55 C CB 0.762 28.436 27.740 -0.110 0.000 2.687 55 C HN 0.472 nan 8.230 nan 0.000 0.634 56 A N 2.342 125.215 122.820 0.088 0.000 2.477 56 A HA 0.462 4.782 4.320 0.000 0.000 0.246 56 A C 1.356 178.978 177.584 0.065 0.000 1.078 56 A CA 0.647 52.633 52.037 -0.085 0.000 0.770 56 A CB -0.500 18.204 19.000 -0.495 0.000 1.011 56 A HN 2.272 nan 8.150 nan 0.000 0.494 57 G N 1.794 110.596 108.800 0.002 0.000 2.189 57 G HA2 -0.250 3.710 3.960 0.000 0.000 0.267 57 G HA3 -0.250 3.710 3.960 0.000 0.000 0.267 57 G C 0.171 175.102 174.900 0.052 0.000 0.975 57 G CA 0.581 45.686 45.100 0.008 0.000 0.644 57 G HN 0.854 nan 8.290 nan 0.000 0.537 58 N N -0.492 118.255 118.700 0.077 0.000 2.477 58 N HA 0.620 5.360 4.740 0.000 0.000 0.284 58 N C 0.440 175.979 175.510 0.049 0.000 1.182 58 N CA 0.108 53.206 53.050 0.080 0.000 0.949 58 N CB 1.761 40.304 38.487 0.094 0.000 1.204 58 N HN 0.665 nan 8.380 nan 0.000 0.526 59 V N -0.922 119.030 119.914 0.063 0.000 2.644 59 V HA 0.560 4.680 4.120 0.000 0.000 0.295 59 V C 0.757 176.855 176.094 0.008 0.000 1.053 59 V CA -0.791 61.513 62.300 0.007 0.000 0.987 59 V CB 0.950 32.775 31.823 0.004 0.000 1.006 59 V HN 0.433 nan 8.190 nan 0.000 0.472 60 R N 1.975 122.376 120.500 -0.165 0.000 2.517 60 R HA 0.399 4.739 4.340 0.000 0.000 0.250 60 R C 1.226 177.127 176.300 -0.665 0.000 1.213 60 R CA -0.266 55.593 56.100 -0.401 0.000 1.146 60 R CB 0.899 30.962 30.300 -0.397 0.000 1.279 60 R HN 0.588 nan 8.270 nan 0.000 0.597 61 V N 0.914 120.164 119.914 -1.107 0.000 2.720 61 V HA -0.177 3.943 4.120 0.000 0.000 0.256 61 V C 1.833 177.730 176.094 -0.329 0.000 1.082 61 V CA 2.521 64.329 62.300 -0.818 0.000 1.101 61 V CB -0.515 30.944 31.823 -0.607 0.000 0.693 61 V HN 0.982 nan 8.190 nan 0.000 0.479 62 T N -3.501 110.873 114.554 -0.300 0.000 3.107 62 T HA 0.378 4.728 4.350 0.000 0.000 0.249 62 T C 1.444 176.050 174.700 -0.157 0.000 1.096 62 T CA 0.735 62.717 62.100 -0.197 0.000 1.012 62 T CB 0.561 69.295 68.868 -0.224 0.000 0.977 62 T HN 1.078 nan 8.240 nan 0.000 0.527 63 G N 1.211 109.910 108.800 -0.169 0.000 2.194 63 G HA2 -0.181 3.779 3.960 0.000 0.000 0.236 63 G HA3 -0.181 3.779 3.960 0.000 0.000 0.236 63 G C -0.400 174.434 174.900 -0.110 0.000 0.987 63 G CA -0.100 44.934 45.100 -0.109 0.000 0.635 63 G HN 0.585 nan 8.290 nan 0.000 0.520 64 D N 0.547 120.857 120.400 -0.150 0.000 2.264 64 D HA 0.486 5.126 4.640 0.000 0.000 0.249 64 D C 0.336 176.557 176.300 -0.130 0.000 1.070 64 D CA -0.027 53.895 54.000 -0.131 0.000 0.912 64 D CB 1.572 42.286 40.800 -0.143 0.000 1.193 64 D HN 0.375 nan 8.370 nan 0.000 0.427 65 K N 1.681 122.025 120.400 -0.093 0.000 2.183 65 K HA 0.188 4.508 4.320 0.000 0.000 0.274 65 K C -0.270 176.273 176.600 -0.094 0.000 1.009 65 K CA -0.643 55.599 56.287 -0.076 0.000 0.888 65 K CB 0.669 33.139 32.500 -0.051 0.000 1.078 65 K HN 0.199 nan 8.250 nan 0.000 0.459 66 N N 4.125 122.768 118.700 -0.095 0.000 2.467 66 N HA 0.293 5.033 4.740 0.000 0.000 0.262 66 N C -2.430 172.983 175.510 -0.161 0.000 1.234 66 N CA -1.488 51.470 53.050 -0.154 0.000 0.952 66 N CB 0.643 39.092 38.487 -0.065 0.000 1.158 66 N HN 0.467 nan 8.380 nan 0.000 0.463 67 P HA 0.141 nan 4.420 nan 0.000 0.277 67 P C -0.597 176.647 177.300 -0.093 0.000 1.271 67 P CA -0.214 62.782 63.100 -0.174 0.000 0.795 67 P CB 0.646 32.213 31.700 -0.221 0.000 1.101 68 D N 0.396 120.747 120.400 -0.083 0.000 2.994 68 D HA 0.067 4.707 4.640 0.000 0.000 0.240 68 D C 0.207 176.444 176.300 -0.105 0.000 1.195 68 D CA 0.073 54.002 54.000 -0.117 0.000 0.957 68 D CB -0.985 39.762 40.800 -0.090 0.000 1.105 68 D HN 0.367 nan 8.370 nan 0.000 0.477 69 Y N -0.905 119.320 120.300 -0.124 0.000 2.480 69 Y HA 0.156 4.707 4.550 0.000 0.000 0.338 69 Y C 1.506 177.408 175.900 0.003 0.000 1.220 69 Y CA -0.463 57.596 58.100 -0.067 0.000 1.430 69 Y CB 0.459 38.868 38.460 -0.085 0.000 1.311 69 Y HN -0.104 nan 8.280 nan 0.000 0.575 70 T N -0.641 113.993 114.554 0.134 0.000 2.990 70 T HA 0.432 4.782 4.350 0.000 0.000 0.249 70 T C 0.922 175.715 174.700 0.155 0.000 1.039 70 T CA 0.214 62.349 62.100 0.059 0.000 1.036 70 T CB -0.054 68.834 68.868 0.034 0.000 0.994 70 T HN 0.874 nan 8.240 nan 0.000 0.489 71 G N 1.901 110.869 108.800 0.280 0.000 3.306 71 G HA2 0.501 4.461 3.960 0.000 0.000 0.202 71 G HA3 0.501 4.461 3.960 0.000 0.000 0.202 71 G C 0.091 175.213 174.900 0.371 0.000 1.673 71 G CA 0.188 45.438 45.100 0.250 0.000 0.776 71 G HN 0.575 nan 8.290 nan 0.000 0.740 72 T N -2.628 112.052 114.554 0.210 0.000 2.881 72 T HA 0.577 4.927 4.350 0.000 0.000 0.278 72 T C -1.148 173.559 174.700 0.012 0.000 0.982 72 T CA -0.426 61.752 62.100 0.129 0.000 0.989 72 T CB 1.892 70.794 68.868 0.058 0.000 1.058 72 T HN 0.656 nan 8.240 nan 0.000 0.529 73 Y N 0.162 120.255 120.300 -0.345 0.000 2.442 73 Y HA 0.553 5.103 4.550 0.000 0.000 0.330 73 Y C -1.912 173.858 175.900 -0.217 0.000 1.100 73 Y CA -1.542 56.295 58.100 -0.437 0.000 1.034 73 Y CB 1.391 39.168 38.460 -1.137 0.000 1.285 73 Y HN 0.712 nan 8.280 nan 0.000 0.440 74 V N 7.734 127.270 119.914 -0.630 0.000 2.604 74 V HA 0.672 4.792 4.120 0.000 0.000 0.305 74 V C -0.903 174.792 176.094 -0.665 0.000 1.043 74 V CA -0.726 61.219 62.300 -0.592 0.000 0.888 74 V CB 1.407 33.058 31.823 -0.288 0.000 0.995 74 V HN 0.638 nan 8.190 nan 0.000 0.429 75 F N 0.501 120.080 119.950 -0.618 0.000 2.645 75 F HA 0.721 5.248 4.527 0.000 0.000 0.310 75 F C -0.209 175.432 175.800 -0.265 0.000 1.102 75 F CA -0.913 56.817 58.000 -0.450 0.000 0.952 75 F CB 1.192 39.893 39.000 -0.499 0.000 1.326 75 F HN 0.293 nan 8.300 nan 0.000 0.456 76 T N 2.613 117.176 114.554 0.016 0.000 2.834 76 T HA 0.061 4.411 4.350 0.000 0.000 0.298 76 T C 0.133 174.822 174.700 -0.018 0.000 0.966 76 T CA -0.157 61.902 62.100 -0.069 0.000 1.141 76 T CB -0.126 68.710 68.868 -0.052 0.000 0.905 76 T HN 0.673 nan 8.240 nan 0.000 0.535 77 N N 2.895 121.504 118.700 -0.152 0.000 2.292 77 N HA -0.100 4.640 4.740 0.000 0.000 0.258 77 N C 0.571 176.021 175.510 -0.101 0.000 1.261 77 N CA 0.122 53.119 53.050 -0.088 0.000 0.845 77 N CB 0.557 38.984 38.487 -0.099 0.000 1.064 77 N HN 0.497 nan 8.380 nan 0.000 0.471 78 D N 2.679 122.978 120.400 -0.168 0.000 2.378 78 D HA -0.077 4.563 4.640 0.000 0.000 0.227 78 D C -0.231 175.543 176.300 -0.876 0.000 1.012 78 D CA 0.998 54.650 54.000 -0.580 0.000 0.905 78 D CB 0.033 40.291 40.800 -0.903 0.000 0.895 78 D HN 0.467 nan 8.370 nan 0.000 0.532 79 F N -0.044 119.895 119.950 -0.019 0.000 2.541 79 F HA 0.371 4.898 4.527 0.000 0.000 0.368 79 F C 0.272 176.026 175.800 -0.076 0.000 1.530 79 F CA -1.165 56.817 58.000 -0.030 0.000 1.102 79 F CB 0.064 39.065 39.000 0.001 0.000 1.382 79 F HN -0.272 nan 8.300 nan 0.000 0.541 80 A N 0.580 123.379 122.820 -0.034 0.000 2.567 80 A HA 0.420 4.740 4.320 0.000 0.000 0.240 80 A C 1.439 178.924 177.584 -0.165 0.000 1.053 80 A CA 0.697 52.631 52.037 -0.172 0.000 0.755 80 A CB 0.300 19.181 19.000 -0.199 0.000 0.978 80 A HN 0.746 nan 8.150 nan 0.000 0.507 81 A N 2.840 125.465 122.820 -0.326 0.000 2.167 81 A HA 0.421 4.741 4.320 0.000 0.000 0.214 81 A C 0.678 178.161 177.584 -0.170 0.000 1.151 81 A CA 0.731 52.636 52.037 -0.220 0.000 0.735 81 A CB -0.212 18.643 19.000 -0.242 0.000 0.802 81 A HN 0.732 nan 8.150 nan 0.000 0.467 82 L N -1.835 119.247 121.223 -0.236 0.000 2.359 82 L HA 0.708 5.048 4.340 0.000 0.000 0.256 82 L C -0.903 175.903 176.870 -0.106 0.000 1.026 82 L CA -0.766 54.004 54.840 -0.117 0.000 0.828 82 L CB 2.226 44.220 42.059 -0.108 0.000 1.406 82 L HN 0.193 nan 8.230 nan 0.000 0.413 83 M N -0.645 118.935 119.600 -0.033 0.000 2.575 83 M HA 0.258 4.738 4.480 0.000 0.000 0.284 83 M C 0.490 176.821 176.300 0.051 0.000 1.253 83 M CA -0.308 54.987 55.300 -0.010 0.000 0.861 83 M CB 2.378 34.976 32.600 -0.004 0.000 1.733 83 M HN 0.520 nan 8.290 nan 0.000 0.462 84 S N -1.230 114.517 115.700 0.078 0.000 2.528 84 S HA -0.002 4.468 4.470 0.000 0.000 0.219 84 S C 0.550 175.208 174.600 0.097 0.000 0.985 84 S CA 0.780 59.069 58.200 0.148 0.000 0.914 84 S CB -0.367 62.922 63.200 0.148 0.000 0.776 84 S HN 0.781 nan 8.310 nan 0.000 0.526 85 D N 0.784 121.220 120.400 0.060 0.000 2.462 85 D HA 0.113 4.753 4.640 0.000 0.000 0.221 85 D C -0.344 175.981 176.300 0.042 0.000 1.173 85 D CA -0.252 53.775 54.000 0.044 0.000 0.831 85 D CB -0.841 39.975 40.800 0.026 0.000 1.001 85 D HN 0.089 nan 8.370 nan 0.000 0.499 86 T N 3.530 118.115 114.554 0.052 0.000 2.905 86 T HA 0.154 4.504 4.350 0.000 0.000 0.299 86 T C -2.092 172.634 174.700 0.044 0.000 1.024 86 T CA -0.556 61.572 62.100 0.046 0.000 1.151 86 T CB 0.744 69.643 68.868 0.053 0.000 0.987 86 T HN 0.184 nan 8.240 nan 0.000 0.535 87 P HA 0.248 nan 4.420 nan 0.000 0.272 87 P C -0.439 176.880 177.300 0.031 0.000 1.240 87 P CA -0.540 62.578 63.100 0.029 0.000 0.791 87 P CB 0.575 32.287 31.700 0.021 0.000 0.978 88 D N -0.385 120.033 120.400 0.030 0.000 2.345 88 D HA 0.346 4.986 4.640 0.000 0.000 0.247 88 D C 0.286 176.598 176.300 0.021 0.000 1.108 88 D CA 0.160 54.178 54.000 0.030 0.000 0.894 88 D CB 0.623 41.440 40.800 0.029 0.000 1.203 88 D HN 0.327 nan 8.370 nan 0.000 0.430 89 A N 3.286 126.116 122.820 0.017 0.000 2.351 89 A HA 0.502 4.822 4.320 0.000 0.000 0.257 89 A C -1.994 175.599 177.584 0.014 0.000 1.087 89 A CA -0.949 51.094 52.037 0.010 0.000 0.798 89 A CB -0.157 18.843 19.000 0.001 0.000 1.033 89 A HN 0.413 nan 8.150 nan 0.000 0.488 90 P HA 0.161 nan 4.420 nan 0.000 0.272 90 P C -0.277 177.037 177.300 0.022 0.000 1.240 90 P CA -0.336 62.775 63.100 0.018 0.000 0.791 90 P CB 0.419 32.129 31.700 0.017 0.000 0.978 91 E N 0.464 120.682 120.200 0.030 0.000 2.373 91 E HA 0.400 4.750 4.350 0.000 0.000 0.263 91 E C -0.726 175.910 176.600 0.060 0.000 1.073 91 E CA -0.636 55.788 56.400 0.040 0.000 0.894 91 E CB 0.496 30.220 29.700 0.040 0.000 1.008 91 E HN 0.414 nan 8.360 nan 0.000 0.420 92 S N 0.975 116.720 115.700 0.075 0.000 2.543 92 S HA 0.165 4.635 4.470 0.000 0.000 0.274 92 S C -0.501 174.181 174.600 0.137 0.000 1.149 92 S CA -0.562 57.695 58.200 0.094 0.000 0.866 92 S CB 1.143 64.360 63.200 0.028 0.000 1.111 92 S HN 0.787 nan 8.310 nan 0.000 0.457 93 H N 1.417 120.485 119.070 -0.003 0.000 2.784 93 H HA 0.302 4.858 4.556 0.000 0.000 0.273 93 H C -0.161 175.165 175.328 -0.004 0.000 1.112 93 H CA -0.255 55.792 56.048 -0.002 0.000 1.162 93 H CB -0.457 29.305 29.762 -0.000 0.000 1.586 93 H HN 0.592 nan 8.280 nan 0.000 0.548 94 D N 4.737 125.049 120.400 -0.148 0.000 2.554 94 D HA -0.044 4.596 4.640 0.000 0.000 0.251 94 D C -1.330 174.932 176.300 -0.063 0.000 1.213 94 D CA -1.037 52.887 54.000 -0.127 0.000 0.900 94 D CB 1.383 42.130 40.800 -0.088 0.000 1.135 94 D HN 0.233 nan 8.370 nan 0.000 0.522 95 P HA 0.029 nan 4.420 nan 0.000 0.249 95 P C 1.051 178.336 177.300 -0.025 0.000 1.241 95 P CA 0.348 63.433 63.100 -0.025 0.000 0.781 95 P CB 0.405 32.095 31.700 -0.017 0.000 1.088 96 L N -1.876 119.328 121.223 -0.033 0.000 2.600 96 L HA 0.337 4.678 4.340 0.000 0.000 0.213 96 L C 1.105 177.960 176.870 -0.025 0.000 1.045 96 L CA 0.443 55.267 54.840 -0.026 0.000 0.863 96 L CB 0.071 42.114 42.059 -0.025 0.000 1.189 96 L HN -0.163 nan 8.230 nan 0.000 0.484 97 M N 1.070 120.653 119.600 -0.029 0.000 2.106 97 M HA 0.428 4.908 4.480 0.000 0.000 0.288 97 M C -0.958 175.326 176.300 -0.027 0.000 0.941 97 M CA -0.244 55.041 55.300 -0.025 0.000 0.934 97 M CB 2.138 34.725 32.600 -0.023 0.000 1.551 97 M HN 0.069 nan 8.290 nan 0.000 0.437 98 R N 1.855 122.341 120.500 -0.023 0.000 2.680 98 R HA 0.902 5.242 4.340 0.000 0.000 0.269 98 R C -1.461 174.826 176.300 -0.022 0.000 1.026 98 R CA -0.830 55.258 56.100 -0.020 0.000 0.889 98 R CB 1.564 31.855 30.300 -0.015 0.000 1.241 98 R HN 0.895 nan 8.270 nan 0.000 0.463 99 C N -0.281 119.006 119.300 -0.022 0.000 2.971 99 C HA 0.739 5.199 4.460 0.000 0.000 0.310 99 C C -0.636 174.334 174.990 -0.033 0.000 1.285 99 C CA -0.599 58.399 59.018 -0.033 0.000 1.593 99 C CB 1.864 29.586 27.740 -0.031 0.000 2.076 99 C HN 0.990 nan 8.230 nan 0.000 0.472 100 Q N 0.581 120.346 119.800 -0.057 0.000 2.587 100 Q HA 0.624 4.964 4.340 0.000 0.000 0.293 100 Q C -0.462 175.498 176.000 -0.067 0.000 1.083 100 Q CA -0.480 55.291 55.803 -0.053 0.000 0.792 100 Q CB 2.679 31.373 28.738 -0.074 0.000 1.484 100 Q HN 0.929 nan 8.270 nan 0.000 0.446 101 S N 0.120 115.798 115.700 -0.037 0.000 2.593 101 S HA 0.619 5.089 4.470 0.000 0.000 0.269 101 S C -0.661 173.916 174.600 -0.039 0.000 1.334 101 S CA -0.671 57.520 58.200 -0.014 0.000 1.015 101 S CB 1.036 64.257 63.200 0.036 0.000 0.912 101 S HN 0.598 nan 8.310 nan 0.000 0.541 102 A N 1.943 124.777 122.820 0.023 0.000 2.446 102 A HA 0.673 4.993 4.320 0.000 0.000 0.282 102 A C -0.315 177.386 177.584 0.196 0.000 1.102 102 A CA -0.783 51.312 52.037 0.097 0.000 0.737 102 A CB 0.955 19.954 19.000 -0.002 0.000 1.212 102 A HN 0.749 nan 8.150 nan 0.000 0.434 103 R N 0.681 121.359 120.500 0.298 0.000 2.888 103 R HA 0.869 5.209 4.340 0.000 0.000 0.266 103 R C 0.216 176.632 176.300 0.195 0.000 1.020 103 R CA 0.044 56.281 56.100 0.228 0.000 0.963 103 R CB 2.514 32.972 30.300 0.263 0.000 1.197 103 R HN 1.445 nan 8.270 nan 0.000 0.481 104 G N -0.365 108.464 108.800 0.047 0.000 2.345 104 G HA2 0.248 4.208 3.960 0.000 0.000 0.285 104 G HA3 0.248 4.208 3.960 0.000 0.000 0.285 104 G C -1.429 173.299 174.900 -0.287 0.000 1.297 104 G CA -0.196 44.697 45.100 -0.345 0.000 0.875 104 G HN 0.582 nan 8.290 nan 0.000 0.506 105 T N -1.406 112.914 114.554 -0.391 0.000 2.739 105 T HA 0.744 5.094 4.350 0.000 0.000 0.303 105 T C -1.377 173.097 174.700 -0.376 0.000 1.389 105 T CA 0.383 62.302 62.100 -0.301 0.000 1.001 105 T CB 1.499 70.253 68.868 -0.190 0.000 1.436 105 T HN 1.359 nan 8.240 nan 0.000 0.500 106 S N 0.958 116.420 115.700 -0.396 0.000 2.548 106 S HA 0.734 5.205 4.470 0.000 0.000 0.276 106 S C -1.088 173.350 174.600 -0.270 0.000 1.129 106 S CA -0.923 56.995 58.200 -0.470 0.000 0.931 106 S CB 1.726 64.375 63.200 -0.919 0.000 1.068 106 S HN 0.695 nan 8.310 nan 0.000 0.480 107 R N 0.749 121.139 120.500 -0.183 0.000 2.837 107 R HA 0.799 5.139 4.340 0.000 0.000 0.271 107 R C -1.388 174.705 176.300 -0.345 0.000 0.993 107 R CA -0.949 54.985 56.100 -0.276 0.000 0.931 107 R CB 1.603 31.764 30.300 -0.232 0.000 1.206 107 R HN 0.386 nan 8.270 nan 0.000 0.474 108 V N 2.302 121.809 119.914 -0.679 0.000 2.667 108 V HA 0.511 4.631 4.120 0.000 0.000 0.308 108 V C -0.327 175.371 176.094 -0.660 0.000 1.048 108 V CA -0.802 61.072 62.300 -0.710 0.000 0.928 108 V CB 1.937 33.056 31.823 -1.173 0.000 1.004 108 V HN 0.655 nan 8.190 nan 0.000 0.444 109 I N 3.551 123.887 120.570 -0.390 0.000 2.439 109 I HA 0.473 4.643 4.170 0.000 0.000 0.283 109 I C -0.439 175.510 176.117 -0.280 0.000 1.023 109 I CA -0.094 61.035 61.300 -0.285 0.000 1.100 109 I CB 0.710 38.657 38.000 -0.088 0.000 1.238 109 I HN 0.627 nan 8.210 nan 0.000 0.445 110 C N 7.068 126.252 119.300 -0.193 0.000 2.585 110 C HA 0.229 4.689 4.460 0.000 0.000 0.406 110 C C 1.481 176.512 174.990 0.068 0.000 1.312 110 C CA -0.394 58.589 59.018 -0.058 0.000 1.924 110 C CB 0.016 27.784 27.740 0.047 0.000 2.578 110 C HN 0.806 nan 8.230 nan 0.000 0.580 111 F N 1.886 121.961 119.950 0.208 0.000 2.234 111 F HA 0.043 4.570 4.527 0.000 0.000 0.299 111 F C 1.654 177.555 175.800 0.169 0.000 1.087 111 F CA 1.278 59.355 58.000 0.129 0.000 1.340 111 F CB -0.522 38.545 39.000 0.111 0.000 1.031 111 F HN 0.730 nan 8.300 nan 0.000 0.500 112 S N -1.913 114.076 115.700 0.483 0.000 2.611 112 S HA 0.295 4.765 4.470 0.000 0.000 0.270 112 S C -2.634 172.307 174.600 0.569 0.000 1.131 112 S CA -0.900 57.565 58.200 0.441 0.000 0.826 112 S CB 1.415 64.768 63.200 0.255 0.000 1.095 112 S HN -0.210 nan 8.310 nan 0.000 0.461 113 P HA 0.075 nan 4.420 nan 0.000 0.230 113 P C -0.171 177.261 177.300 0.220 0.000 1.158 113 P CA 0.632 63.843 63.100 0.184 0.000 0.769 113 P CB -0.345 31.244 31.700 -0.185 0.000 0.807 114 D N -0.006 120.483 120.400 0.147 0.000 2.344 114 D HA -0.043 4.597 4.640 0.000 0.000 0.253 114 D C 1.021 177.266 176.300 -0.093 0.000 1.255 114 D CA -0.182 53.852 54.000 0.057 0.000 0.894 114 D CB 0.194 41.013 40.800 0.032 0.000 1.067 114 D HN 0.049 nan 8.370 nan 0.000 0.492 115 H N 2.158 121.071 119.070 -0.261 0.000 2.489 115 H HA -0.132 4.424 4.556 0.000 0.000 0.295 115 H C 1.608 176.759 175.328 -0.294 0.000 1.082 115 H CA 2.110 57.838 56.048 -0.533 0.000 1.295 115 H CB 0.539 30.167 29.762 -0.223 0.000 1.380 115 H HN 0.311 nan 8.280 nan 0.000 0.548 116 S N -1.559 114.077 115.700 -0.106 0.000 2.539 116 S HA 0.191 4.661 4.470 0.000 0.000 0.221 116 S C 0.404 174.946 174.600 -0.097 0.000 0.987 116 S CA -0.620 57.523 58.200 -0.095 0.000 0.929 116 S CB 0.438 63.635 63.200 -0.005 0.000 0.832 116 S HN 0.140 nan 8.310 nan 0.000 0.492 117 K N 3.498 123.844 120.400 -0.089 0.000 2.316 117 K HA 0.322 4.642 4.320 0.000 0.000 0.267 117 K C 0.029 176.602 176.600 -0.045 0.000 1.025 117 K CA -0.225 56.012 56.287 -0.083 0.000 0.896 117 K CB 1.429 33.891 32.500 -0.063 0.000 1.124 117 K HN 0.480 nan 8.250 nan 0.000 0.451 118 T N -0.580 113.935 114.554 -0.065 0.000 2.770 118 T HA 0.190 4.540 4.350 0.000 0.000 0.281 118 T C 1.760 176.448 174.700 -0.020 0.000 0.981 118 T CA -0.776 61.329 62.100 0.008 0.000 0.955 118 T CB 0.564 69.439 68.868 0.011 0.000 1.060 118 T HN 0.385 nan 8.240 nan 0.000 0.531 119 L N 1.066 122.297 121.223 0.013 0.000 1.978 119 L HA -0.073 4.267 4.340 0.000 0.000 0.218 119 L C -0.076 176.762 176.870 -0.053 0.000 1.075 119 L CA 1.855 56.659 54.840 -0.059 0.000 0.767 119 L CB -1.860 40.185 42.059 -0.023 0.000 0.890 119 L HN 0.631 nan 8.230 nan 0.000 0.434 120 P HA -0.161 nan 4.420 nan 0.000 0.228 120 P C 0.731 177.952 177.300 -0.131 0.000 1.151 120 P CA 1.379 64.471 63.100 -0.013 0.000 0.770 120 P CB -0.018 31.766 31.700 0.140 0.000 0.786 121 E N -0.907 119.157 120.200 -0.226 0.000 2.476 121 E HA 0.192 4.542 4.350 0.000 0.000 0.196 121 E C 0.494 177.004 176.600 -0.150 0.000 1.029 121 E CA -0.243 55.991 56.400 -0.276 0.000 0.896 121 E CB 0.143 29.625 29.700 -0.364 0.000 1.012 121 E HN 0.307 nan 8.360 nan 0.000 0.475 122 L N 1.324 122.483 121.223 -0.108 0.000 2.344 122 L HA 0.266 4.606 4.340 0.000 0.000 0.272 122 L C 0.722 177.550 176.870 -0.070 0.000 1.035 122 L CA -0.827 53.967 54.840 -0.076 0.000 0.807 122 L CB 1.495 43.508 42.059 -0.076 0.000 1.237 122 L HN 0.036 nan 8.230 nan 0.000 0.442 123 S N 0.825 116.493 115.700 -0.053 0.000 2.584 123 S HA 0.082 4.552 4.470 0.000 0.000 0.270 123 S C 1.049 175.616 174.600 -0.054 0.000 1.346 123 S CA -0.799 57.373 58.200 -0.047 0.000 1.018 123 S CB 1.275 64.455 63.200 -0.033 0.000 0.899 123 S HN 0.352 nan 8.310 nan 0.000 0.542 124 V N 2.144 122.030 119.914 -0.047 0.000 2.594 124 V HA -0.132 3.988 4.120 0.000 0.000 0.253 124 V C 2.791 178.854 176.094 -0.053 0.000 1.069 124 V CA 2.126 64.395 62.300 -0.051 0.000 1.082 124 V CB -1.783 30.020 31.823 -0.034 0.000 0.680 124 V HN 0.992 nan 8.190 nan 0.000 0.469 125 A N -0.003 122.792 122.820 -0.041 0.000 1.897 125 A HA -0.006 4.314 4.320 0.000 0.000 0.215 125 A C 2.442 179.996 177.584 -0.050 0.000 1.181 125 A CA 1.705 53.719 52.037 -0.038 0.000 0.620 125 A CB -0.670 18.316 19.000 -0.024 0.000 0.821 125 A HN 0.530 nan 8.150 nan 0.000 0.443 126 A N -0.098 122.693 122.820 -0.048 0.000 1.902 126 A HA -0.052 4.268 4.320 0.000 0.000 0.217 126 A C 2.131 179.653 177.584 -0.103 0.000 1.181 126 A CA 1.507 53.514 52.037 -0.050 0.000 0.623 126 A CB -0.656 18.325 19.000 -0.031 0.000 0.818 126 A HN 0.463 nan 8.150 nan 0.000 0.443 127 L N -0.650 120.498 121.223 -0.126 0.000 2.131 127 L HA -0.151 4.189 4.340 0.000 0.000 0.210 127 L C 2.649 179.387 176.870 -0.219 0.000 1.092 127 L CA 1.600 56.320 54.840 -0.200 0.000 0.759 127 L CB -0.723 41.235 42.059 -0.168 0.000 0.903 127 L HN 0.335 nan 8.230 nan 0.000 0.435 128 T N -1.284 113.183 114.554 -0.145 0.000 2.867 128 T HA -0.124 4.226 4.350 0.000 0.000 0.268 128 T C 1.785 176.395 174.700 -0.149 0.000 1.057 128 T CA 0.876 62.899 62.100 -0.129 0.000 1.136 128 T CB -0.067 68.757 68.868 -0.074 0.000 0.874 128 T HN 0.223 nan 8.240 nan 0.000 0.466 129 E N 0.915 121.037 120.200 -0.131 0.000 2.106 129 E HA 0.021 4.371 4.350 0.000 0.000 0.192 129 E C 2.150 178.633 176.600 -0.194 0.000 0.984 129 E CA 0.600 56.931 56.400 -0.115 0.000 0.806 129 E CB -0.336 29.326 29.700 -0.063 0.000 0.750 129 E HN 0.519 nan 8.360 nan 0.000 0.458 130 I N 0.196 120.587 120.570 -0.299 0.000 2.179 130 I HA -0.242 3.929 4.170 0.000 0.000 0.242 130 I C 2.297 177.915 176.117 -0.831 0.000 1.088 130 I CA 0.671 61.648 61.300 -0.539 0.000 1.357 130 I CB -0.175 37.425 38.000 -0.666 0.000 1.051 130 I HN -0.062 nan 8.210 nan 0.000 0.409 131 V N 0.721 120.233 119.914 -0.670 0.000 2.343 131 V HA -0.307 3.813 4.120 0.000 0.000 0.247 131 V C 2.448 178.421 176.094 -0.201 0.000 1.051 131 V CA 1.767 63.804 62.300 -0.438 0.000 1.036 131 V CB -0.711 30.999 31.823 -0.189 0.000 0.654 131 V HN 0.373 nan 8.190 nan 0.000 0.451 132 K N -0.285 120.008 120.400 -0.178 0.000 2.063 132 K HA -0.185 4.135 4.320 0.000 0.000 0.208 132 K C 2.271 178.832 176.600 -0.064 0.000 1.048 132 K CA 1.993 58.225 56.287 -0.091 0.000 0.928 132 K CB -0.418 32.035 32.500 -0.080 0.000 0.713 132 K HN 0.488 nan 8.250 nan 0.000 0.442 133 T N 0.133 114.621 114.554 -0.110 0.000 2.746 133 T HA -0.152 4.198 4.350 0.000 0.000 0.267 133 T C 1.368 176.091 174.700 0.039 0.000 1.039 133 T CA 1.054 63.119 62.100 -0.058 0.000 1.142 133 T CB -0.167 68.645 68.868 -0.092 0.000 0.866 133 T HN 0.323 nan 8.240 nan 0.000 0.444 134 W N 2.045 123.314 121.300 -0.053 0.000 2.342 134 W HA -0.048 4.612 4.660 0.000 0.000 0.297 134 W C 2.366 178.812 176.519 -0.120 0.000 1.213 134 W CA 0.431 57.722 57.345 -0.090 0.000 1.251 134 W CB -1.136 28.230 29.460 -0.156 0.000 1.136 134 W HN 0.462 nan 8.180 nan 0.000 0.526 135 Q N -0.115 119.756 119.800 0.117 0.000 2.046 135 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 135 Q C 2.066 178.074 176.000 0.014 0.000 0.975 135 Q CA 1.669 57.489 55.803 0.029 0.000 0.836 135 Q CB -0.420 28.317 28.738 -0.002 0.000 0.896 135 Q HN 0.337 nan 8.270 nan 0.000 0.428 136 E N 0.174 120.379 120.200 0.009 0.000 2.085 136 E HA -0.214 4.136 4.350 0.000 0.000 0.194 136 E C 2.212 178.804 176.600 -0.014 0.000 0.994 136 E CA 0.981 57.376 56.400 -0.008 0.000 0.801 136 E CB 0.087 29.781 29.700 -0.010 0.000 0.743 136 E HN 0.314 nan 8.360 nan 0.000 0.453 137 Q N -0.153 119.650 119.800 0.006 0.000 2.079 137 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 137 Q C 2.326 178.308 176.000 -0.030 0.000 0.974 137 Q CA 1.352 57.150 55.803 -0.009 0.000 0.840 137 Q CB -0.428 28.321 28.738 0.018 0.000 0.898 137 Q HN 0.268 nan 8.270 nan 0.000 0.430 138 T N 1.570 116.117 114.554 -0.012 0.000 2.788 138 T HA -0.090 4.260 4.350 0.000 0.000 0.268 138 T C 1.895 176.550 174.700 -0.074 0.000 1.044 138 T CA 1.313 63.397 62.100 -0.026 0.000 1.139 138 T CB -0.183 68.685 68.868 0.001 0.000 0.867 138 T HN 0.402 nan 8.240 nan 0.000 0.454 139 A N 1.330 124.118 122.820 -0.053 0.000 1.930 139 A HA -0.117 4.204 4.320 0.000 0.000 0.217 139 A C 2.243 179.707 177.584 -0.200 0.000 1.175 139 A CA 1.755 53.728 52.037 -0.106 0.000 0.627 139 A CB -0.496 18.478 19.000 -0.043 0.000 0.815 139 A HN 0.613 nan 8.150 nan 0.000 0.443 140 E N 0.003 120.122 120.200 -0.134 0.000 2.046 140 E HA -0.131 4.219 4.350 0.000 0.000 0.190 140 E C 1.881 178.391 176.600 -0.150 0.000 0.982 140 E CA 1.083 57.408 56.400 -0.126 0.000 0.800 140 E CB -0.212 29.445 29.700 -0.072 0.000 0.756 140 E HN 0.597 nan 8.360 nan 0.000 0.449 141 L N 0.315 121.465 121.223 -0.122 0.000 2.217 141 L HA 0.003 4.343 4.340 0.000 0.000 0.211 141 L C 2.514 179.291 176.870 -0.155 0.000 1.107 141 L CA 0.865 55.684 54.840 -0.035 0.000 0.783 141 L CB -0.304 41.770 42.059 0.025 0.000 0.919 141 L HN 0.248 nan 8.230 nan 0.000 0.442 142 G N -0.418 108.072 108.800 -0.516 0.000 2.559 142 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 142 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 142 G C 1.639 176.073 174.900 -0.776 0.000 1.126 142 G CA 0.130 44.564 45.100 -1.110 0.000 0.778 142 G HN 0.286 nan 8.290 nan 0.000 0.543 143 K N -0.390 119.726 120.400 -0.473 0.000 2.211 143 K HA -0.015 4.305 4.320 0.000 0.000 0.203 143 K C 2.123 178.565 176.600 -0.263 0.000 1.050 143 K CA 1.367 57.471 56.287 -0.304 0.000 0.945 143 K CB 0.101 32.475 32.500 -0.210 0.000 0.732 143 K HN 0.221 nan 8.250 nan 0.000 0.451 144 T N -0.992 113.371 114.554 -0.318 0.000 2.999 144 T HA 0.105 4.455 4.350 0.000 0.000 0.247 144 T C -0.406 173.936 174.700 -0.597 0.000 1.012 144 T CA 0.254 62.061 62.100 -0.488 0.000 1.048 144 T CB 0.215 68.630 68.868 -0.756 0.000 1.020 144 T HN -0.056 nan 8.240 nan 0.000 0.478 145 Y N 1.029 121.279 120.300 -0.083 0.000 2.468 145 Y HA 0.390 4.940 4.550 0.000 0.000 0.342 145 Y C -1.959 173.964 175.900 0.038 0.000 1.021 145 Y CA -2.716 55.376 58.100 -0.013 0.000 1.079 145 Y CB 1.457 39.906 38.460 -0.019 0.000 1.226 145 Y HN -0.167 nan 8.280 nan 0.000 0.460 146 P HA -0.100 nan 4.420 nan 0.000 0.231 146 P C -0.166 177.364 177.300 0.384 0.000 1.168 146 P CA 1.256 64.540 63.100 0.308 0.000 0.779 146 P CB 0.859 32.709 31.700 0.250 0.000 0.844 147 W N 0.554 121.906 121.300 0.088 0.000 2.839 147 W HA 0.453 5.113 4.660 0.000 0.000 0.334 147 W C -2.057 174.485 176.519 0.039 0.000 1.064 147 W CA -0.634 56.722 57.345 0.018 0.000 1.236 147 W CB 2.382 31.781 29.460 -0.103 0.000 1.405 147 W HN -0.514 nan 8.180 nan 0.000 0.478 148 V N 5.425 124.951 119.914 -0.647 0.000 2.531 148 V HA 0.171 4.291 4.120 0.000 0.000 0.301 148 V C -0.588 175.174 176.094 -0.553 0.000 1.034 148 V CA -0.541 61.552 62.300 -0.346 0.000 0.865 148 V CB 1.743 33.465 31.823 -0.168 0.000 0.995 148 V HN 0.482 nan 8.190 nan 0.000 0.424 149 Q N 3.931 123.645 119.800 -0.142 0.000 2.357 149 Q HA 0.581 4.921 4.340 0.000 0.000 0.266 149 Q C -1.224 174.858 176.000 0.136 0.000 1.021 149 Q CA -0.225 55.602 55.803 0.041 0.000 0.784 149 Q CB 1.832 30.766 28.738 0.326 0.000 1.243 149 Q HN 0.564 nan 8.270 nan 0.000 0.465 150 V N 6.435 126.374 119.914 0.040 0.000 2.509 150 V HA 0.714 4.834 4.120 0.000 0.000 0.284 150 V C -0.258 175.881 176.094 0.075 0.000 1.047 150 V CA -0.223 62.058 62.300 -0.032 0.000 0.952 150 V CB 0.339 32.004 31.823 -0.264 0.000 0.988 150 V HN 0.759 nan 8.190 nan 0.000 0.469 151 F N 1.413 121.310 119.950 -0.089 0.000 2.831 151 F HA 0.833 5.360 4.527 0.000 0.000 0.318 151 F C -0.921 174.877 175.800 -0.002 0.000 1.174 151 F CA -1.074 56.857 58.000 -0.115 0.000 0.918 151 F CB 1.845 40.758 39.000 -0.145 0.000 1.364 151 F HN 0.498 nan 8.300 nan 0.000 0.475 152 E N 0.616 120.960 120.200 0.240 0.000 2.366 152 E HA 0.451 4.801 4.350 0.000 0.000 0.278 152 E C -2.238 174.515 176.600 0.255 0.000 0.923 152 E CA -0.898 55.606 56.400 0.173 0.000 0.761 152 E CB 2.341 32.247 29.700 0.344 0.000 1.231 152 E HN 0.813 nan 8.360 nan 0.000 0.443 153 N N 2.561 121.320 118.700 0.098 0.000 2.491 153 N HA 0.223 4.963 4.740 0.000 0.000 0.274 153 N C -1.618 173.830 175.510 -0.103 0.000 1.023 153 N CA -0.585 52.503 53.050 0.064 0.000 0.902 153 N CB 1.498 40.048 38.487 0.105 0.000 1.267 153 N HN 0.261 nan 8.380 nan 0.000 0.503 154 K N 2.609 122.883 120.400 -0.210 0.000 2.270 154 K HA 0.729 5.049 4.320 0.000 0.000 0.255 154 K C -0.421 176.028 176.600 -0.251 0.000 0.936 154 K CA -0.331 55.778 56.287 -0.297 0.000 0.809 154 K CB 1.232 33.399 32.500 -0.555 0.000 1.131 154 K HN 0.619 nan 8.250 nan 0.000 0.427 155 G N 1.783 110.492 108.800 -0.152 0.000 2.712 155 G HA2 -0.082 3.878 3.960 0.000 0.000 0.686 155 G HA3 -0.082 3.878 3.960 0.000 0.000 0.686 155 G C 0.425 175.287 174.900 -0.064 0.000 1.181 155 G CA -0.320 44.716 45.100 -0.107 0.000 0.762 155 G HN 0.760 nan 8.290 nan 0.000 0.641 156 A N 0.939 123.737 122.820 -0.037 0.000 1.940 156 A HA 0.260 4.580 4.320 0.000 0.000 0.219 156 A C 2.918 180.483 177.584 -0.031 0.000 1.176 156 A CA 3.147 55.175 52.037 -0.016 0.000 0.631 156 A CB -0.732 18.267 19.000 -0.003 0.000 0.814 156 A HN 2.552 nan 8.150 nan 0.000 0.446 157 A N -1.417 121.366 122.820 -0.060 0.000 2.125 157 A HA -0.032 4.288 4.320 0.000 0.000 0.219 157 A C 1.738 179.271 177.584 -0.086 0.000 1.156 157 A CA 1.624 53.614 52.037 -0.078 0.000 0.671 157 A CB -0.346 18.582 19.000 -0.119 0.000 0.794 157 A HN 0.419 nan 8.150 nan 0.000 0.459 158 M N -1.581 117.967 119.600 -0.086 0.000 2.419 158 M HA 0.219 4.699 4.480 0.000 0.000 0.252 158 M C 1.418 177.702 176.300 -0.027 0.000 1.143 158 M CA 0.589 55.842 55.300 -0.079 0.000 0.985 158 M CB -0.584 31.956 32.600 -0.100 0.000 1.489 158 M HN 0.703 nan 8.290 nan 0.000 0.484 159 G N 0.475 109.269 108.800 -0.010 0.000 2.199 159 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 159 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 159 G C 0.414 175.341 174.900 0.045 0.000 0.982 159 G CA 0.207 45.319 45.100 0.021 0.000 0.632 159 G HN 0.534 nan 8.290 nan 0.000 0.529 160 C N 1.811 121.137 119.300 0.045 0.000 2.601 160 C HA 0.570 5.030 4.460 0.000 0.000 0.405 160 C C 2.231 177.273 174.990 0.087 0.000 1.441 160 C CA 0.860 59.929 59.018 0.085 0.000 1.555 160 C CB -0.164 27.611 27.740 0.058 0.000 2.450 160 C HN 0.537 nan 8.230 nan 0.000 0.614 161 S N 3.123 118.888 115.700 0.108 0.000 2.362 161 S HA -0.043 4.427 4.470 0.000 0.000 0.221 161 S C 0.876 175.535 174.600 0.099 0.000 1.032 161 S CA 0.947 59.200 58.200 0.089 0.000 0.973 161 S CB -0.226 63.027 63.200 0.088 0.000 0.849 161 S HN 0.904 nan 8.310 nan 0.000 0.465 162 N N 1.314 120.100 118.700 0.143 0.000 2.437 162 N HA 0.268 5.008 4.740 0.000 0.000 0.259 162 N C -2.262 173.373 175.510 0.207 0.000 0.983 162 N CA -2.047 51.096 53.050 0.155 0.000 0.937 162 N CB 1.800 40.371 38.487 0.140 0.000 1.122 162 N HN 0.088 nan 8.380 nan 0.000 0.499 163 P HA -0.035 nan 4.420 nan 0.000 0.242 163 P C -0.131 177.147 177.300 -0.036 0.000 1.197 163 P CA 0.267 63.389 63.100 0.036 0.000 0.765 163 P CB -0.072 31.613 31.700 -0.024 0.000 0.936 164 H N 1.847 120.882 119.070 -0.059 0.000 2.848 164 H HA 0.184 4.740 4.556 0.000 0.000 0.341 164 H C -2.016 173.389 175.328 0.128 0.000 1.060 164 H CA -1.367 54.610 56.048 -0.119 0.000 1.444 164 H CB 0.301 30.112 29.762 0.081 0.000 1.446 164 H HN -0.062 nan 8.280 nan 0.000 0.583 165 P HA 0.054 nan 4.420 nan 0.000 0.267 165 P C -1.099 176.245 177.300 0.074 0.000 1.209 165 P CA 0.739 63.971 63.100 0.220 0.000 0.763 165 P CB 0.313 32.198 31.700 0.309 0.000 0.816 166 H N 0.968 119.742 119.070 -0.493 0.000 2.917 166 H HA 0.664 5.220 4.556 0.000 0.000 0.299 166 H C -1.079 173.716 175.328 -0.888 0.000 1.418 166 H CA -1.032 54.376 56.048 -1.067 0.000 1.138 166 H CB 0.711 30.248 29.762 -0.375 0.000 1.830 166 H HN 0.486 nan 8.280 nan 0.000 0.514 167 G N -0.513 107.898 108.800 -0.649 0.000 3.211 167 G HA2 0.553 4.513 3.960 0.000 0.000 0.262 167 G HA3 0.553 4.513 3.960 0.000 0.000 0.262 167 G C -1.364 173.390 174.900 -0.243 0.000 1.352 167 G CA -0.777 44.182 45.100 -0.235 0.000 1.004 167 G HN 0.578 nan 8.290 nan 0.000 0.559 168 Q N -1.267 118.254 119.800 -0.465 0.000 2.462 168 Q HA 0.569 4.909 4.340 0.000 0.000 0.285 168 Q C -1.489 174.237 176.000 -0.456 0.000 1.035 168 Q CA -0.665 54.834 55.803 -0.507 0.000 0.799 168 Q CB 3.134 31.392 28.738 -0.799 0.000 1.452 168 Q HN 0.464 nan 8.270 nan 0.000 0.404 169 I N 0.636 121.156 120.570 -0.084 0.000 2.548 169 I HA 0.433 4.604 4.170 0.000 0.000 0.287 169 I C -1.523 174.829 176.117 0.391 0.000 1.103 169 I CA -0.650 60.702 61.300 0.087 0.000 1.049 169 I CB 1.286 39.296 38.000 0.016 0.000 1.232 169 I HN 0.415 nan 8.210 nan 0.000 0.429 170 W N 4.267 125.593 121.300 0.043 0.000 2.761 170 W HA 0.793 5.453 4.660 0.000 0.000 0.340 170 W C -0.206 176.272 176.519 -0.068 0.000 1.072 170 W CA -1.101 56.258 57.345 0.023 0.000 1.215 170 W CB 2.029 31.573 29.460 0.140 0.000 1.420 170 W HN 0.446 nan 8.180 nan 0.000 0.519 171 A N 3.274 126.088 122.820 -0.011 0.000 2.350 171 A HA 0.819 5.139 4.320 0.000 0.000 0.324 171 A C -0.764 176.599 177.584 -0.369 0.000 1.118 171 A CA -0.671 51.210 52.037 -0.260 0.000 0.783 171 A CB 0.932 19.583 19.000 -0.583 0.000 1.236 171 A HN 0.572 nan 8.150 nan 0.000 0.457 172 N N 0.256 118.802 118.700 -0.257 0.000 2.229 172 N HA 0.343 5.083 4.740 0.000 0.000 0.298 172 N C 0.468 175.949 175.510 -0.048 0.000 1.114 172 N CA -0.084 52.761 53.050 -0.341 0.000 0.776 172 N CB 1.961 39.940 38.487 -0.847 0.000 1.501 172 N HN 0.595 nan 8.380 nan 0.000 0.474 173 S N -0.701 115.108 115.700 0.182 0.000 2.603 173 S HA 0.169 4.639 4.470 0.000 0.000 0.220 173 S C 0.248 175.051 174.600 0.339 0.000 0.967 173 S CA 0.066 58.495 58.200 0.382 0.000 0.920 173 S CB -0.796 62.649 63.200 0.408 0.000 0.773 173 S HN 0.512 nan 8.310 nan 0.000 0.529 174 F N -1.077 118.991 119.950 0.196 0.000 2.650 174 F HA 0.705 5.232 4.527 0.000 0.000 0.320 174 F C -1.013 174.865 175.800 0.130 0.000 1.091 174 F CA -1.977 56.105 58.000 0.138 0.000 0.962 174 F CB 0.793 39.848 39.000 0.091 0.000 1.363 174 F HN -0.239 nan 8.300 nan 0.000 0.482 175 L N 3.712 125.052 121.223 0.194 0.000 2.261 175 L HA 0.396 4.736 4.340 0.000 0.000 0.289 175 L C -2.127 174.747 176.870 0.006 0.000 1.059 175 L CA -1.756 53.051 54.840 -0.055 0.000 0.816 175 L CB 0.863 42.900 42.059 -0.037 0.000 1.191 175 L HN 0.402 nan 8.230 nan 0.000 0.431 176 P HA 0.086 nan 4.420 nan 0.000 0.271 176 P C 0.254 177.494 177.300 -0.101 0.000 1.244 176 P CA -0.396 62.733 63.100 0.048 0.000 0.793 176 P CB 0.754 32.421 31.700 -0.055 0.000 0.984 177 N N 0.973 119.659 118.700 -0.025 0.000 2.058 177 N HA -0.228 4.512 4.740 0.000 0.000 0.200 177 N C 1.431 176.863 175.510 -0.130 0.000 1.033 177 N CA 1.705 54.716 53.050 -0.064 0.000 0.880 177 N CB -0.770 37.691 38.487 -0.044 0.000 1.069 177 N HN 0.503 nan 8.380 nan 0.000 0.461 178 E N 0.652 120.760 120.200 -0.153 0.000 2.118 178 E HA -0.085 4.265 4.350 0.000 0.000 0.195 178 E C 1.897 178.319 176.600 -0.296 0.000 0.992 178 E CA 1.034 57.327 56.400 -0.179 0.000 0.804 178 E CB -0.453 29.166 29.700 -0.136 0.000 0.741 178 E HN 0.444 nan 8.360 nan 0.000 0.458 179 A N 1.162 123.674 122.820 -0.513 0.000 1.929 179 A HA -0.147 4.173 4.320 0.000 0.000 0.216 179 A C 2.135 179.530 177.584 -0.314 0.000 1.176 179 A CA 1.389 52.983 52.037 -0.739 0.000 0.628 179 A CB -0.260 17.599 19.000 -1.903 0.000 0.816 179 A HN 0.154 nan 8.150 nan 0.000 0.444 180 E N 0.150 120.212 120.200 -0.230 0.000 2.152 180 E HA -0.173 4.177 4.350 0.000 0.000 0.192 180 E C 2.177 178.749 176.600 -0.048 0.000 0.983 180 E CA 0.944 57.298 56.400 -0.077 0.000 0.818 180 E CB -0.175 29.497 29.700 -0.046 0.000 0.758 180 E HN 0.624 nan 8.360 nan 0.000 0.467 181 R N 0.591 121.039 120.500 -0.086 0.000 2.066 181 R HA -0.082 4.258 4.340 0.000 0.000 0.232 181 R C 2.238 178.480 176.300 -0.096 0.000 1.131 181 R CA 1.571 57.621 56.100 -0.082 0.000 0.955 181 R CB -0.006 30.236 30.300 -0.098 0.000 0.851 181 R HN 0.118 nan 8.270 nan 0.000 0.432 182 E N 0.011 120.146 120.200 -0.108 0.000 2.110 182 E HA -0.222 4.128 4.350 0.000 0.000 0.193 182 E C 1.471 177.943 176.600 -0.213 0.000 0.988 182 E CA 1.491 57.792 56.400 -0.165 0.000 0.804 182 E CB -0.073 29.562 29.700 -0.110 0.000 0.745 182 E HN 0.414 nan 8.360 nan 0.000 0.458 183 D N 0.660 121.067 120.400 0.011 0.000 2.097 183 D HA -0.189 4.451 4.640 0.000 0.000 0.195 183 D C 2.061 178.387 176.300 0.043 0.000 0.989 183 D CA 1.246 55.357 54.000 0.185 0.000 0.827 183 D CB 0.058 41.129 40.800 0.453 0.000 0.966 183 D HN -0.055 nan 8.370 nan 0.000 0.456 184 R N -0.347 120.153 120.500 0.001 0.000 2.070 184 R HA -0.073 4.267 4.340 0.000 0.000 0.233 184 R C 2.510 178.767 176.300 -0.071 0.000 1.137 184 R CA 1.178 57.253 56.100 -0.041 0.000 0.945 184 R CB -0.342 29.940 30.300 -0.030 0.000 0.845 184 R HN 0.269 nan 8.270 nan 0.000 0.430 185 L N 0.339 121.512 121.223 -0.084 0.000 2.083 185 L HA -0.200 4.140 4.340 0.000 0.000 0.209 185 L C 2.618 179.452 176.870 -0.060 0.000 1.083 185 L CA 1.457 56.251 54.840 -0.077 0.000 0.752 185 L CB -0.365 41.619 42.059 -0.125 0.000 0.899 185 L HN 0.362 nan 8.230 nan 0.000 0.433 186 Q N -0.276 119.448 119.800 -0.126 0.000 2.119 186 Q HA -0.227 4.113 4.340 0.000 0.000 0.201 186 Q C 2.219 178.249 176.000 0.051 0.000 0.972 186 Q CA 1.245 56.999 55.803 -0.081 0.000 0.847 186 Q CB 0.014 28.599 28.738 -0.255 0.000 0.903 186 Q HN 0.344 nan 8.270 nan 0.000 0.433 187 K N 1.031 121.346 120.400 -0.142 0.000 2.097 187 K HA -0.186 4.134 4.320 0.000 0.000 0.206 187 K C 1.596 178.175 176.600 -0.034 0.000 1.049 187 K CA 1.410 57.486 56.287 -0.352 0.000 0.933 187 K CB 0.162 32.303 32.500 -0.597 0.000 0.717 187 K HN 0.229 nan 8.250 nan 0.000 0.442 188 E N -0.621 119.580 120.200 0.001 0.000 2.106 188 E HA -0.222 4.128 4.350 0.000 0.000 0.192 188 E C 1.882 178.535 176.600 0.087 0.000 0.984 188 E CA 0.992 57.414 56.400 0.036 0.000 0.806 188 E CB -0.286 29.422 29.700 0.014 0.000 0.750 188 E HN 0.389 nan 8.360 nan 0.000 0.458 189 Y N 0.742 121.048 120.300 0.010 0.000 2.181 189 Y HA -0.235 4.315 4.550 0.000 0.000 0.288 189 Y C 2.000 177.933 175.900 0.056 0.000 1.146 189 Y CA 1.364 59.474 58.100 0.017 0.000 1.164 189 Y CB -0.242 38.224 38.460 0.009 0.000 0.982 189 Y HN -0.003 nan 8.280 nan 0.000 0.515 190 F N 0.267 120.367 119.950 0.250 0.000 2.259 190 F HA -0.023 4.504 4.527 0.000 0.000 0.298 190 F C 2.294 178.118 175.800 0.040 0.000 1.088 190 F CA 1.099 59.206 58.000 0.178 0.000 1.358 190 F CB -0.643 38.482 39.000 0.209 0.000 1.040 190 F HN 0.081 nan 8.300 nan 0.000 0.505 191 A N -0.361 122.615 122.820 0.261 0.000 1.933 191 A HA -0.213 4.107 4.320 0.000 0.000 0.218 191 A C 2.223 179.796 177.584 -0.018 0.000 1.175 191 A CA 1.852 53.977 52.037 0.145 0.000 0.628 191 A CB -0.787 18.264 19.000 0.086 0.000 0.814 191 A HN 0.541 nan 8.150 nan 0.000 0.444 192 E N -0.925 119.222 120.200 -0.090 0.000 2.051 192 E HA -0.138 4.212 4.350 0.000 0.000 0.189 192 E C 1.845 178.279 176.600 -0.276 0.000 0.979 192 E CA 0.931 57.226 56.400 -0.176 0.000 0.803 192 E CB -0.018 29.565 29.700 -0.195 0.000 0.761 192 E HN 0.581 nan 8.360 nan 0.000 0.451 193 Q N -0.197 119.346 119.800 -0.428 0.000 2.402 193 Q HA 0.045 4.385 4.340 0.000 0.000 0.206 193 Q C 0.250 176.025 176.000 -0.376 0.000 0.919 193 Q CA 0.305 55.843 55.803 -0.441 0.000 0.923 193 Q CB 0.786 29.096 28.738 -0.714 0.000 1.048 193 Q HN 0.092 nan 8.270 nan 0.000 0.515 194 K N 0.188 120.255 120.400 -0.555 0.000 3.339 194 K HA -0.115 4.205 4.320 0.000 0.000 0.299 194 K C -0.244 175.865 176.600 -0.818 0.000 1.270 194 K CA 0.883 56.724 56.287 -0.744 0.000 0.875 194 K CB -2.156 30.139 32.500 -0.342 0.000 1.298 194 K HN 0.304 nan 8.250 nan 0.000 0.485 195 S N -0.653 114.607 115.700 -0.733 0.000 2.547 195 S HA 0.631 5.101 4.470 0.000 0.000 0.270 195 S C -3.009 171.657 174.600 0.111 0.000 1.150 195 S CA -1.211 56.840 58.200 -0.248 0.000 0.850 195 S CB 2.221 65.382 63.200 -0.065 0.000 1.118 195 S HN -0.168 nan 8.310 nan 0.000 0.461 196 P HA 0.192 nan 4.420 nan 0.000 0.276 196 P C 0.975 178.251 177.300 -0.040 0.000 1.235 196 P CA -0.313 62.912 63.100 0.210 0.000 0.772 196 P CB 0.392 32.038 31.700 -0.090 0.000 0.871 197 M N 4.378 123.747 119.600 -0.384 0.000 2.089 197 M HA -0.194 4.286 4.480 0.000 0.000 0.257 197 M C 0.767 176.864 176.300 -0.339 0.000 1.071 197 M CA 2.195 56.908 55.300 -0.978 0.000 1.096 197 M CB -0.483 31.457 32.600 -1.101 0.000 1.330 197 M HN 0.260 nan 8.290 nan 0.000 0.403 198 L N -0.597 120.537 121.223 -0.149 0.000 2.418 198 L HA -0.058 4.282 4.340 0.000 0.000 0.218 198 L C 2.172 179.098 176.870 0.092 0.000 1.125 198 L CA -0.059 54.802 54.840 0.034 0.000 0.835 198 L CB -0.343 41.744 42.059 0.047 0.000 0.953 198 L HN 0.206 nan 8.230 nan 0.000 0.454 199 V N -0.327 119.600 119.914 0.022 0.000 2.488 199 V HA -0.208 3.912 4.120 0.000 0.000 0.246 199 V C 1.996 178.109 176.094 0.032 0.000 1.046 199 V CA 1.618 63.927 62.300 0.014 0.000 1.053 199 V CB -0.244 31.536 31.823 -0.071 0.000 0.679 199 V HN 0.370 nan 8.190 nan 0.000 0.458 200 D N -0.959 119.470 120.400 0.048 0.000 2.117 200 D HA -0.170 4.470 4.640 0.000 0.000 0.198 200 D C 1.924 178.291 176.300 0.111 0.000 0.982 200 D CA 1.222 55.271 54.000 0.082 0.000 0.828 200 D CB -0.268 40.617 40.800 0.142 0.000 0.967 200 D HN 0.508 nan 8.370 nan 0.000 0.464 201 Y N 1.477 121.784 120.300 0.012 0.000 2.207 201 Y HA -0.198 4.352 4.550 0.000 0.000 0.287 201 Y C 2.151 178.063 175.900 0.020 0.000 1.156 201 Y CA 0.859 58.983 58.100 0.041 0.000 1.182 201 Y CB -0.499 38.016 38.460 0.091 0.000 0.979 201 Y HN -0.204 nan 8.280 nan 0.000 0.521 202 V N 0.691 120.561 119.914 -0.073 0.000 2.343 202 V HA -0.358 3.762 4.120 0.000 0.000 0.247 202 V C 2.486 178.489 176.094 -0.151 0.000 1.051 202 V CA 2.356 64.564 62.300 -0.152 0.000 1.036 202 V CB -0.689 31.114 31.823 -0.034 0.000 0.654 202 V HN 0.537 nan 8.190 nan 0.000 0.451 203 Q N -0.216 119.537 119.800 -0.078 0.000 2.030 203 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 203 Q C 2.491 178.438 176.000 -0.088 0.000 0.986 203 Q CA 2.046 57.814 55.803 -0.059 0.000 0.843 203 Q CB -0.142 28.584 28.738 -0.020 0.000 0.904 203 Q HN 0.545 nan 8.270 nan 0.000 0.420 204 R N -0.091 120.351 120.500 -0.098 0.000 2.083 204 R HA -0.140 4.200 4.340 0.000 0.000 0.237 204 R C 2.205 178.398 176.300 -0.178 0.000 1.137 204 R CA 1.541 57.578 56.100 -0.105 0.000 0.951 204 R CB -0.191 30.074 30.300 -0.058 0.000 0.851 204 R HN 0.393 nan 8.270 nan 0.000 0.434 205 E N 0.752 120.754 120.200 -0.331 0.000 2.208 205 E HA -0.106 4.244 4.350 0.000 0.000 0.193 205 E C 2.177 178.674 176.600 -0.171 0.000 0.988 205 E CA 0.602 56.827 56.400 -0.292 0.000 0.828 205 E CB -0.063 29.375 29.700 -0.436 0.000 0.763 205 E HN 0.365 nan 8.360 nan 0.000 0.478 206 L N 0.602 121.737 121.223 -0.146 0.000 2.046 206 L HA -0.165 4.175 4.340 0.000 0.000 0.208 206 L C 2.494 179.321 176.870 -0.072 0.000 1.077 206 L CA 1.181 55.965 54.840 -0.092 0.000 0.747 206 L CB -0.428 41.587 42.059 -0.073 0.000 0.896 206 L HN 0.075 nan 8.230 nan 0.000 0.432 207 A N -0.827 121.950 122.820 -0.071 0.000 2.015 207 A HA -0.227 4.093 4.320 0.000 0.000 0.219 207 A C 1.985 179.542 177.584 -0.045 0.000 1.163 207 A CA 1.858 53.865 52.037 -0.050 0.000 0.646 207 A CB -0.340 18.635 19.000 -0.041 0.000 0.806 207 A HN 0.458 nan 8.150 nan 0.000 0.448 208 D N -1.989 118.377 120.400 -0.057 0.000 2.232 208 D HA 0.170 4.810 4.640 0.000 0.000 0.220 208 D C 1.647 177.924 176.300 -0.038 0.000 0.982 208 D CA 2.170 56.145 54.000 -0.042 0.000 0.892 208 D CB -0.100 40.674 40.800 -0.044 0.000 1.040 208 D HN 0.578 nan 8.370 nan 0.000 0.463 209 G N -0.358 108.411 108.800 -0.052 0.000 2.241 209 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 209 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 209 G C 1.353 176.233 174.900 -0.033 0.000 0.998 209 G CA 0.970 46.043 45.100 -0.044 0.000 0.621 209 G HN 0.388 nan 8.290 nan 0.000 0.519 210 S N -0.264 115.424 115.700 -0.019 0.000 2.447 210 S HA 0.035 4.505 4.470 0.000 0.000 0.233 210 S C 1.842 176.440 174.600 -0.004 0.000 1.006 210 S CA 1.407 59.604 58.200 -0.004 0.000 0.957 210 S CB -0.033 63.178 63.200 0.019 0.000 0.773 210 S HN 0.594 nan 8.310 nan 0.000 0.507 211 R N 0.621 121.113 120.500 -0.014 0.000 2.472 211 R HA 0.195 4.535 4.340 0.000 0.000 0.279 211 R C -0.376 175.901 176.300 -0.039 0.000 0.953 211 R CA -0.006 56.085 56.100 -0.014 0.000 1.088 211 R CB 0.586 30.888 30.300 0.003 0.000 1.197 211 R HN 0.112 nan 8.270 nan 0.000 0.536 212 T N 0.129 114.652 114.554 -0.051 0.000 2.851 212 T HA 0.082 4.432 4.350 0.000 0.000 0.298 212 T C 1.066 175.727 174.700 -0.066 0.000 0.977 212 T CA -0.007 62.056 62.100 -0.062 0.000 1.126 212 T CB 1.999 70.830 68.868 -0.061 0.000 0.916 212 T HN -0.141 nan 8.240 nan 0.000 0.529 213 V N 3.461 123.325 119.914 -0.084 0.000 3.307 213 V HA 0.236 4.356 4.120 0.000 0.000 0.244 213 V C 0.157 176.173 176.094 -0.131 0.000 1.196 213 V CA 0.306 62.535 62.300 -0.119 0.000 1.132 213 V CB 0.873 32.599 31.823 -0.162 0.000 0.875 213 V HN 0.617 nan 8.190 nan 0.000 0.468 214 V N 0.506 120.356 119.914 -0.107 0.000 2.851 214 V HA 0.491 4.611 4.120 0.000 0.000 0.307 214 V C -1.152 174.925 176.094 -0.029 0.000 1.129 214 V CA -0.656 61.592 62.300 -0.086 0.000 0.932 214 V CB 2.460 34.215 31.823 -0.113 0.000 1.024 214 V HN 0.402 nan 8.190 nan 0.000 0.426 215 E N 2.472 122.666 120.200 -0.011 0.000 2.263 215 E HA 0.736 5.086 4.350 0.000 0.000 0.268 215 E C -0.802 175.821 176.600 0.037 0.000 0.884 215 E CA -0.309 56.103 56.400 0.020 0.000 0.766 215 E CB 2.394 32.090 29.700 -0.006 0.000 1.196 215 E HN 0.896 nan 8.360 nan 0.000 0.416 216 T N -0.102 114.506 114.554 0.090 0.000 2.724 216 T HA 0.266 4.616 4.350 0.000 0.000 0.274 216 T C 1.019 175.749 174.700 0.050 0.000 0.984 216 T CA -0.511 61.640 62.100 0.085 0.000 1.024 216 T CB 1.162 70.120 68.868 0.151 0.000 1.320 216 T HN 0.546 nan 8.240 nan 0.000 0.555 217 E N -0.355 119.848 120.200 0.004 0.000 2.077 217 E HA -0.217 4.133 4.350 0.000 0.000 0.193 217 E C 1.237 177.652 176.600 -0.308 0.000 0.989 217 E CA 1.385 57.673 56.400 -0.187 0.000 0.800 217 E CB -0.059 29.449 29.700 -0.320 0.000 0.746 217 E HN 0.664 nan 8.360 nan 0.000 0.452 218 H N -2.633 116.503 119.070 0.110 0.000 2.755 218 H HA 0.149 4.705 4.556 0.000 0.000 0.273 218 H C -0.595 174.546 175.328 -0.312 0.000 1.055 218 H CA 0.059 56.065 56.048 -0.070 0.000 1.191 218 H CB 0.272 30.006 29.762 -0.047 0.000 1.536 218 H HN 0.087 nan 8.280 nan 0.000 0.529 219 W N 0.660 122.039 121.300 0.132 0.000 2.962 219 W HA 0.492 5.152 4.660 0.000 0.000 0.341 219 W C -1.077 175.470 176.519 0.046 0.000 1.155 219 W CA -0.827 56.582 57.345 0.108 0.000 1.165 219 W CB 1.546 31.079 29.460 0.122 0.000 1.435 219 W HN -0.212 nan 8.180 nan 0.000 0.546 220 L N 2.242 123.645 121.223 0.300 0.000 2.436 220 L HA 0.885 5.225 4.340 0.000 0.000 0.268 220 L C -1.053 175.895 176.870 0.131 0.000 0.974 220 L CA -0.707 54.217 54.840 0.140 0.000 0.826 220 L CB 1.577 43.666 42.059 0.050 0.000 1.291 220 L HN 0.499 nan 8.230 nan 0.000 0.406 221 A N 4.672 127.518 122.820 0.044 0.000 2.343 221 A HA 0.879 5.199 4.320 0.000 0.000 0.316 221 A C -1.048 176.511 177.584 -0.043 0.000 1.104 221 A CA -0.101 51.935 52.037 -0.002 0.000 0.768 221 A CB 1.546 20.485 19.000 -0.101 0.000 1.213 221 A HN 1.309 nan 8.150 nan 0.000 0.456 222 V N -0.362 119.536 119.914 -0.028 0.000 3.160 222 V HA 0.817 4.937 4.120 0.000 0.000 0.310 222 V C -0.651 175.433 176.094 -0.017 0.000 1.181 222 V CA -0.869 61.408 62.300 -0.040 0.000 1.047 222 V CB 1.569 33.361 31.823 -0.052 0.000 1.068 222 V HN 0.634 nan 8.190 nan 0.000 0.441 223 V N 4.093 123.999 119.914 -0.013 0.000 2.348 223 V HA 0.393 4.513 4.120 0.000 0.000 0.270 223 V C -1.948 174.115 176.094 -0.053 0.000 1.037 223 V CA -1.475 60.833 62.300 0.014 0.000 0.872 223 V CB 1.154 32.997 31.823 0.033 0.000 1.002 223 V HN 0.937 nan 8.190 nan 0.000 0.464 224 P HA -0.074 nan 4.420 nan 0.000 0.268 224 P C 0.410 177.438 177.300 -0.452 0.000 1.208 224 P CA 0.076 62.927 63.100 -0.415 0.000 0.777 224 P CB 0.806 32.011 31.700 -0.824 0.000 0.875 225 Y N 2.870 122.813 120.300 -0.595 0.000 2.193 225 Y HA -0.182 4.368 4.550 0.000 0.000 0.285 225 Y C 1.597 177.425 175.900 -0.121 0.000 1.166 225 Y CA 1.866 59.825 58.100 -0.234 0.000 1.181 225 Y CB -0.593 37.861 38.460 -0.011 0.000 0.976 225 Y HN 0.489 nan 8.280 nan 0.000 0.520 226 W N 0.251 121.567 121.300 0.026 0.000 3.194 226 W HA 0.707 5.367 4.660 0.000 0.000 0.408 226 W C 0.440 176.939 176.519 -0.033 0.000 1.072 226 W CA -0.972 56.325 57.345 -0.080 0.000 1.953 226 W CB -1.439 27.977 29.460 -0.073 0.000 1.091 226 W HN 0.129 nan 8.180 nan 0.000 0.699 227 A N 1.220 124.011 122.820 -0.048 0.000 2.561 227 A HA 0.429 4.749 4.320 0.000 0.000 0.234 227 A C 1.396 179.035 177.584 0.092 0.000 1.055 227 A CA 0.870 52.962 52.037 0.092 0.000 0.756 227 A CB 0.530 19.553 19.000 0.039 0.000 0.986 227 A HN 0.724 nan 8.150 nan 0.000 0.505 228 A N 2.065 124.963 122.820 0.131 0.000 1.944 228 A HA 0.343 4.663 4.320 0.000 0.000 0.207 228 A C 0.427 177.909 177.584 -0.169 0.000 1.265 228 A CA 0.040 52.038 52.037 -0.065 0.000 0.712 228 A CB -0.304 18.611 19.000 -0.142 0.000 0.915 228 A HN 0.821 nan 8.150 nan 0.000 0.470 229 W N 0.213 121.561 121.300 0.080 0.000 2.184 229 W HA 0.390 5.050 4.660 0.000 0.000 0.338 229 W C -1.646 174.886 176.519 0.022 0.000 1.257 229 W CA -1.648 55.738 57.345 0.068 0.000 1.243 229 W CB 0.017 29.565 29.460 0.146 0.000 1.122 229 W HN 0.104 nan 8.180 nan 0.000 0.585 230 P HA -0.223 nan 4.420 nan 0.000 0.214 230 P C 0.488 177.589 177.300 -0.332 0.000 1.169 230 P CA 1.867 64.861 63.100 -0.177 0.000 0.908 230 P CB -0.005 31.584 31.700 -0.185 0.000 0.791 231 F N -1.090 119.054 119.950 0.323 0.000 2.837 231 F HA 0.221 4.748 4.527 0.000 0.000 0.298 231 F C 1.001 177.024 175.800 0.371 0.000 1.161 231 F CA -0.858 57.338 58.000 0.326 0.000 1.353 231 F CB -0.768 38.477 39.000 0.408 0.000 0.951 231 F HN -0.098 nan 8.300 nan 0.000 0.508 232 E N 1.634 122.097 120.200 0.438 0.000 2.415 232 E HA 0.244 4.594 4.350 0.000 0.000 0.262 232 E C -0.053 176.748 176.600 0.334 0.000 1.038 232 E CA 0.055 56.717 56.400 0.437 0.000 0.921 232 E CB 0.849 30.852 29.700 0.504 0.000 0.950 232 E HN 0.276 nan 8.360 nan 0.000 0.438 233 T N 1.565 116.302 114.554 0.306 0.000 2.887 233 T HA 0.568 4.918 4.350 0.000 0.000 0.292 233 T C -0.925 173.872 174.700 0.162 0.000 1.087 233 T CA -1.066 61.133 62.100 0.166 0.000 1.009 233 T CB 1.383 70.251 68.868 0.000 0.000 1.203 233 T HN 0.347 nan 8.240 nan 0.000 0.518 234 L N 1.661 122.940 121.223 0.094 0.000 2.404 234 L HA 0.738 5.078 4.340 0.000 0.000 0.272 234 L C -1.681 175.237 176.870 0.080 0.000 0.980 234 L CA -0.995 53.888 54.840 0.073 0.000 0.836 234 L CB 1.519 43.639 42.059 0.101 0.000 1.238 234 L HN 0.816 nan 8.230 nan 0.000 0.408 235 L N 6.330 127.605 121.223 0.086 0.000 2.298 235 L HA 0.813 5.153 4.340 0.000 0.000 0.284 235 L C -1.641 175.444 176.870 0.358 0.000 1.013 235 L CA -0.062 54.883 54.840 0.175 0.000 0.824 235 L CB 1.205 43.330 42.059 0.111 0.000 1.221 235 L HN 0.577 nan 8.230 nan 0.000 0.418 236 L N 6.143 127.627 121.223 0.435 0.000 2.350 236 L HA 0.811 5.151 4.340 0.000 0.000 0.260 236 L C -2.430 174.592 176.870 0.252 0.000 1.015 236 L CA -1.612 53.491 54.840 0.438 0.000 0.821 236 L CB 1.640 43.851 42.059 0.254 0.000 1.370 236 L HN 0.409 nan 8.230 nan 0.000 0.416 237 P HA 0.283 nan 4.420 nan 0.000 0.281 237 P C -0.680 176.442 177.300 -0.297 0.000 1.249 237 P CA -0.545 62.046 63.100 -0.848 0.000 0.810 237 P CB 1.366 32.526 31.700 -0.901 0.000 1.008 238 K N 0.455 120.692 120.400 -0.273 0.000 2.366 238 K HA 0.164 4.484 4.320 0.000 0.000 0.198 238 K C 1.103 177.665 176.600 -0.062 0.000 1.044 238 K CA 0.482 56.706 56.287 -0.106 0.000 0.973 238 K CB 0.090 32.544 32.500 -0.076 0.000 0.767 238 K HN 0.498 nan 8.250 nan 0.000 0.475 239 A N 0.946 123.714 122.820 -0.086 0.000 2.281 239 A HA 0.252 4.572 4.320 0.000 0.000 0.329 239 A C -0.907 176.719 177.584 0.070 0.000 1.122 239 A CA -0.559 51.478 52.037 -0.000 0.000 0.850 239 A CB 0.380 19.376 19.000 -0.007 0.000 1.207 239 A HN 0.198 nan 8.150 nan 0.000 0.495 240 H N 0.230 119.300 119.070 -0.001 0.000 2.899 240 H HA 0.489 5.045 4.556 0.000 0.000 0.303 240 H C -0.983 174.350 175.328 0.009 0.000 1.042 240 H CA 0.018 56.084 56.048 0.031 0.000 1.479 240 H CB 0.150 29.951 29.762 0.064 0.000 1.493 240 H HN 0.238 nan 8.280 nan 0.000 0.534 241 V N 7.865 127.790 119.914 0.018 0.000 2.668 241 V HA 0.062 4.182 4.120 0.000 0.000 0.304 241 V C 0.988 177.040 176.094 -0.070 0.000 1.071 241 V CA -0.662 61.578 62.300 -0.100 0.000 0.894 241 V CB 1.970 33.766 31.823 -0.045 0.000 1.008 241 V HN 0.742 nan 8.190 nan 0.000 0.425 242 L N 2.480 123.604 121.223 -0.164 0.000 2.162 242 L HA 0.296 4.636 4.340 0.000 0.000 0.205 242 L C 0.943 177.719 176.870 -0.157 0.000 1.086 242 L CA 1.038 55.804 54.840 -0.123 0.000 0.778 242 L CB -0.062 41.868 42.059 -0.215 0.000 0.928 242 L HN 0.571 nan 8.230 nan 0.000 0.446 243 R N -1.094 119.297 120.500 -0.181 0.000 2.774 243 R HA 0.278 4.618 4.340 0.000 0.000 0.272 243 R C 0.553 176.758 176.300 -0.157 0.000 1.000 243 R CA -0.632 55.334 56.100 -0.224 0.000 0.906 243 R CB 2.272 32.376 30.300 -0.328 0.000 1.227 243 R HN -0.147 nan 8.270 nan 0.000 0.468 244 I N 1.116 121.564 120.570 -0.203 0.000 2.454 244 I HA -0.247 3.923 4.170 0.000 0.000 0.254 244 I C 1.756 177.799 176.117 -0.123 0.000 1.156 244 I CA 1.833 62.999 61.300 -0.224 0.000 1.433 244 I CB 0.183 37.926 38.000 -0.427 0.000 1.082 244 I HN 0.780 nan 8.210 nan 0.000 0.432 245 T N -3.161 111.337 114.554 -0.093 0.000 3.113 245 T HA -0.043 4.307 4.350 0.000 0.000 0.263 245 T C 1.169 175.842 174.700 -0.045 0.000 1.143 245 T CA 0.642 62.717 62.100 -0.042 0.000 1.090 245 T CB -0.307 68.567 68.868 0.010 0.000 0.922 245 T HN 0.279 nan 8.240 nan 0.000 0.521 246 D N 0.852 121.211 120.400 -0.068 0.000 2.349 246 D HA 0.254 4.894 4.640 0.000 0.000 0.214 246 D C 0.507 176.775 176.300 -0.053 0.000 1.063 246 D CA -0.063 53.898 54.000 -0.064 0.000 0.847 246 D CB 0.090 40.835 40.800 -0.092 0.000 0.933 246 D HN 0.441 nan 8.370 nan 0.000 0.513 247 L N 1.475 122.675 121.223 -0.037 0.000 2.461 247 L HA 0.090 4.430 4.340 0.000 0.000 0.272 247 L C 1.448 178.300 176.870 -0.031 0.000 1.197 247 L CA -0.127 54.701 54.840 -0.021 0.000 0.836 247 L CB 0.459 42.540 42.059 0.036 0.000 1.105 247 L HN -0.015 nan 8.230 nan 0.000 0.477 248 T N -2.484 112.037 114.554 -0.054 0.000 2.788 248 T HA 0.057 4.407 4.350 0.000 0.000 0.287 248 T C 0.699 175.374 174.700 -0.040 0.000 1.007 248 T CA -0.744 61.323 62.100 -0.055 0.000 1.005 248 T CB 0.884 69.703 68.868 -0.083 0.000 1.012 248 T HN 0.507 nan 8.240 nan 0.000 0.530 249 D N 0.500 120.882 120.400 -0.031 0.000 2.219 249 D HA 0.035 4.675 4.640 0.000 0.000 0.205 249 D C 2.197 178.489 176.300 -0.013 0.000 0.970 249 D CA 1.363 55.353 54.000 -0.016 0.000 0.851 249 D CB -0.593 40.200 40.800 -0.011 0.000 0.943 249 D HN 0.716 nan 8.370 nan 0.000 0.488 250 A N 0.382 123.178 122.820 -0.040 0.000 1.930 250 A HA -0.135 4.185 4.320 0.000 0.000 0.215 250 A C 2.081 179.614 177.584 -0.086 0.000 1.176 250 A CA 0.912 52.926 52.037 -0.038 0.000 0.632 250 A CB -0.399 18.578 19.000 -0.038 0.000 0.819 250 A HN 0.138 nan 8.150 nan 0.000 0.445 251 Q N -0.849 118.833 119.800 -0.195 0.000 2.167 251 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 251 Q C 2.283 178.438 176.000 0.258 0.000 0.970 251 Q CA 1.403 57.165 55.803 -0.069 0.000 0.855 251 Q CB -0.142 28.539 28.738 -0.096 0.000 0.911 251 Q HN 0.698 nan 8.270 nan 0.000 0.438 252 R N 0.465 121.033 120.500 0.114 0.000 2.066 252 R HA -0.131 4.209 4.340 0.000 0.000 0.232 252 R C 2.200 178.535 176.300 0.058 0.000 1.131 252 R CA 1.850 58.006 56.100 0.094 0.000 0.955 252 R CB -0.071 30.246 30.300 0.028 0.000 0.851 252 R HN 0.234 nan 8.270 nan 0.000 0.432 253 S N 0.103 115.834 115.700 0.051 0.000 2.402 253 S HA -0.129 4.341 4.470 0.000 0.000 0.229 253 S C 1.479 176.115 174.600 0.059 0.000 1.021 253 S CA 1.347 59.566 58.200 0.032 0.000 0.974 253 S CB -0.281 62.940 63.200 0.036 0.000 0.800 253 S HN 0.395 nan 8.310 nan 0.000 0.484 254 D N 1.264 121.756 120.400 0.154 0.000 2.183 254 D HA -0.016 4.624 4.640 0.000 0.000 0.203 254 D C 1.774 178.110 176.300 0.061 0.000 0.969 254 D CA 0.437 54.575 54.000 0.230 0.000 0.842 254 D CB -0.280 40.822 40.800 0.503 0.000 0.957 254 D HN 0.296 nan 8.370 nan 0.000 0.484 255 L N 0.343 121.539 121.223 -0.046 0.000 2.093 255 L HA 0.056 4.396 4.340 0.000 0.000 0.208 255 L C 2.043 178.723 176.870 -0.316 0.000 1.085 255 L CA 1.955 56.404 54.840 -0.652 0.000 0.755 255 L CB -0.985 40.767 42.059 -0.512 0.000 0.904 255 L HN 0.023 nan 8.230 nan 0.000 0.435 256 A N -0.389 122.346 122.820 -0.142 0.000 1.908 256 A HA -0.215 4.105 4.320 0.000 0.000 0.218 256 A C 2.265 179.790 177.584 -0.098 0.000 1.181 256 A CA 2.050 54.019 52.037 -0.113 0.000 0.627 256 A CB -1.027 17.921 19.000 -0.088 0.000 0.818 256 A HN 0.517 nan 8.150 nan 0.000 0.445 257 L N -0.414 120.768 121.223 -0.070 0.000 2.056 257 L HA 0.014 4.354 4.340 0.000 0.000 0.207 257 L C 2.679 179.505 176.870 -0.073 0.000 1.078 257 L CA 2.118 56.929 54.840 -0.048 0.000 0.749 257 L CB -0.777 41.281 42.059 -0.001 0.000 0.901 257 L HN 0.329 nan 8.230 nan 0.000 0.433 258 A N -0.421 122.334 122.820 -0.108 0.000 1.908 258 A HA -0.198 4.123 4.320 0.000 0.000 0.218 258 A C 2.259 179.753 177.584 -0.150 0.000 1.181 258 A CA 2.136 54.100 52.037 -0.122 0.000 0.627 258 A CB -0.978 17.913 19.000 -0.181 0.000 0.818 258 A HN 0.507 nan 8.150 nan 0.000 0.445 259 L N -0.842 120.291 121.223 -0.151 0.000 2.083 259 L HA -0.175 4.166 4.340 0.000 0.000 0.209 259 L C 2.593 179.410 176.870 -0.088 0.000 1.083 259 L CA 1.859 56.645 54.840 -0.090 0.000 0.752 259 L CB -0.328 41.731 42.059 -0.000 0.000 0.899 259 L HN 0.434 nan 8.230 nan 0.000 0.433 260 K N 0.342 120.693 120.400 -0.082 0.000 2.097 260 K HA -0.185 4.135 4.320 0.000 0.000 0.205 260 K C 2.099 178.653 176.600 -0.077 0.000 1.050 260 K CA 1.292 57.539 56.287 -0.067 0.000 0.938 260 K CB 0.135 32.599 32.500 -0.060 0.000 0.718 260 K HN 0.193 nan 8.250 nan 0.000 0.442 261 K N 0.302 120.643 120.400 -0.099 0.000 2.062 261 K HA -0.121 4.199 4.320 0.000 0.000 0.205 261 K C 2.063 178.548 176.600 -0.191 0.000 1.051 261 K CA 0.971 57.188 56.287 -0.116 0.000 0.941 261 K CB -0.145 32.293 32.500 -0.104 0.000 0.719 261 K HN 0.061 nan 8.250 nan 0.000 0.440 262 L N 1.423 122.493 121.223 -0.255 0.000 1.994 262 L HA -0.175 4.165 4.340 0.000 0.000 0.208 262 L C 2.282 178.850 176.870 -0.503 0.000 1.071 262 L CA 2.259 56.827 54.840 -0.453 0.000 0.745 262 L CB -1.014 40.716 42.059 -0.547 0.000 0.892 262 L HN 0.305 nan 8.230 nan 0.000 0.431 263 T N -4.489 109.902 114.554 -0.272 0.000 3.035 263 T HA -0.056 4.294 4.350 0.000 0.000 0.268 263 T C 1.894 176.610 174.700 0.026 0.000 1.109 263 T CA 1.213 63.288 62.100 -0.040 0.000 1.119 263 T CB -0.535 68.426 68.868 0.154 0.000 0.900 263 T HN 0.310 nan 8.240 nan 0.000 0.503 264 S N 1.076 116.752 115.700 -0.041 0.000 2.395 264 S HA 0.096 4.566 4.470 0.000 0.000 0.225 264 S C 2.229 176.762 174.600 -0.112 0.000 1.027 264 S CA 0.363 58.563 58.200 -0.000 0.000 0.965 264 S CB -0.194 62.999 63.200 -0.012 0.000 0.812 264 S HN 0.500 nan 8.310 nan 0.000 0.482 265 R N -0.245 120.130 120.500 -0.210 0.000 2.081 265 R HA -0.056 4.285 4.340 0.000 0.000 0.235 265 R C 1.940 178.037 176.300 -0.338 0.000 1.131 265 R CA 1.240 57.169 56.100 -0.284 0.000 0.960 265 R CB -0.344 29.743 30.300 -0.354 0.000 0.856 265 R HN 0.363 nan 8.270 nan 0.000 0.436 266 Y N 1.172 121.208 120.300 -0.440 0.000 2.181 266 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 266 Y C 1.913 177.401 175.900 -0.686 0.000 1.146 266 Y CA 1.141 58.756 58.100 -0.808 0.000 1.164 266 Y CB -0.522 37.650 38.460 -0.481 0.000 0.982 266 Y HN 0.038 nan 8.280 nan 0.000 0.515 267 D N -0.809 119.574 120.400 -0.030 0.000 2.178 267 D HA -0.123 4.517 4.640 0.000 0.000 0.202 267 D C 1.743 178.068 176.300 0.042 0.000 0.974 267 D CA 0.862 54.930 54.000 0.114 0.000 0.841 267 D CB -0.213 40.708 40.800 0.201 0.000 0.953 267 D HN 0.215 nan 8.370 nan 0.000 0.478 268 N N 0.168 118.812 118.700 -0.094 0.000 2.409 268 N HA -0.058 4.682 4.740 0.000 0.000 0.179 268 N C 1.734 177.089 175.510 -0.258 0.000 1.032 268 N CA 0.036 53.016 53.050 -0.116 0.000 0.898 268 N CB -0.094 38.320 38.487 -0.122 0.000 0.971 268 N HN 0.173 nan 8.380 nan 0.000 0.441 269 L N -0.012 120.948 121.223 -0.439 0.000 1.990 269 L HA -0.124 4.216 4.340 0.000 0.000 0.213 269 L C 0.837 177.296 176.870 -0.685 0.000 1.072 269 L CA 1.889 56.295 54.840 -0.723 0.000 0.755 269 L CB -0.398 40.950 42.059 -1.185 0.000 0.889 269 L HN -0.005 nan 8.230 nan 0.000 0.432 270 F N -0.994 118.877 119.950 -0.131 0.000 2.654 270 F HA 0.318 4.845 4.527 0.000 0.000 0.303 270 F C 0.623 176.361 175.800 -0.103 0.000 1.099 270 F CA -0.804 57.165 58.000 -0.052 0.000 1.270 270 F CB -0.206 38.825 39.000 0.051 0.000 1.024 270 F HN 0.009 nan 8.300 nan 0.000 0.548 271 Q N 0.547 120.291 119.800 -0.094 0.000 2.452 271 Q HA -0.227 4.113 4.340 0.000 0.000 0.318 271 Q C -0.215 175.611 176.000 -0.289 0.000 1.386 271 Q CA 1.043 56.589 55.803 -0.429 0.000 0.872 271 Q CB -1.995 26.450 28.738 -0.489 0.000 1.151 271 Q HN 0.636 nan 8.270 nan 0.000 0.417 272 C N -3.949 115.427 119.300 0.127 0.000 3.321 272 C HA 0.716 5.176 4.460 0.000 0.000 0.329 272 C C 0.528 175.759 174.990 0.401 0.000 1.394 272 C CA -0.517 58.661 59.018 0.268 0.000 1.291 272 C CB 2.189 30.046 27.740 0.195 0.000 1.606 272 C HN 0.425 nan 8.230 nan 0.000 0.463 273 S N 0.700 116.602 115.700 0.337 0.000 2.443 273 S HA 0.402 4.872 4.470 0.000 0.000 0.284 273 S C -0.589 174.169 174.600 0.264 0.000 1.206 273 S CA -0.191 58.182 58.200 0.289 0.000 1.074 273 S CB -0.607 62.699 63.200 0.177 0.000 0.963 273 S HN 0.652 nan 8.310 nan 0.000 0.501 274 F N 8.898 128.920 119.950 0.119 0.000 2.462 274 F HA 0.352 4.879 4.527 0.000 0.000 0.360 274 F C -1.796 173.981 175.800 -0.037 0.000 1.134 274 F CA -2.152 55.888 58.000 0.066 0.000 1.148 274 F CB 0.466 39.515 39.000 0.083 0.000 1.147 274 F HN 0.443 nan 8.300 nan 0.000 0.550 275 P HA 0.185 nan 4.420 nan 0.000 0.272 275 P C -1.566 175.513 177.300 -0.368 0.000 1.240 275 P CA 0.349 63.235 63.100 -0.357 0.000 0.791 275 P CB 0.776 32.302 31.700 -0.290 0.000 0.978 276 Y N -3.966 116.216 120.300 -0.196 0.000 2.927 276 Y HA 0.514 5.064 4.550 0.000 0.000 0.392 276 Y C -1.902 173.939 175.900 -0.099 0.000 1.159 276 Y CA -1.224 56.768 58.100 -0.180 0.000 1.220 276 Y CB -0.418 37.994 38.460 -0.080 0.000 1.506 276 Y HN 0.255 nan 8.280 nan 0.000 0.481 277 S N 1.971 117.867 115.700 0.326 0.000 2.561 277 S HA 0.835 5.305 4.470 0.000 0.000 0.303 277 S C -0.953 173.672 174.600 0.042 0.000 1.110 277 S CA -0.511 57.810 58.200 0.201 0.000 1.034 277 S CB 0.924 64.153 63.200 0.047 0.000 1.010 277 S HN 0.943 nan 8.310 nan 0.000 0.482 278 M N 2.169 121.720 119.600 -0.080 0.000 2.593 278 M HA 1.002 5.483 4.480 0.000 0.000 0.290 278 M C -0.442 175.599 176.300 -0.432 0.000 1.244 278 M CA -0.400 54.537 55.300 -0.606 0.000 0.857 278 M CB 1.427 33.219 32.600 -1.346 0.000 1.738 278 M HN 0.592 nan 8.290 nan 0.000 0.461 279 G N 0.001 108.410 108.800 -0.653 0.000 2.523 279 G HA2 0.578 4.538 3.960 0.000 0.000 0.291 279 G HA3 0.578 4.538 3.960 0.000 0.000 0.291 279 G C -2.736 171.753 174.900 -0.686 0.000 1.450 279 G CA -0.898 43.930 45.100 -0.454 0.000 0.790 279 G HN 0.803 nan 8.290 nan 0.000 0.496 280 W N -0.062 121.019 121.300 -0.364 0.000 2.520 280 W HA 0.673 5.333 4.660 0.000 0.000 0.323 280 W C 0.081 176.499 176.519 -0.168 0.000 1.062 280 W CA -0.513 56.623 57.345 -0.348 0.000 1.215 280 W CB 1.654 30.887 29.460 -0.378 0.000 1.340 280 W HN 0.446 nan 8.180 nan 0.000 0.516 281 H N 1.236 120.338 119.070 0.053 0.000 2.539 281 H HA 0.633 5.189 4.556 0.000 0.000 0.332 281 H C 0.330 175.647 175.328 -0.019 0.000 1.031 281 H CA -0.773 55.334 56.048 0.099 0.000 1.206 281 H CB 1.521 31.373 29.762 0.150 0.000 1.446 281 H HN 0.636 nan 8.280 nan 0.000 0.496 282 G N 0.940 109.615 108.800 -0.208 0.000 2.766 282 G HA2 0.557 4.517 3.960 0.000 0.000 0.288 282 G HA3 0.557 4.517 3.960 0.000 0.000 0.288 282 G C -0.935 173.242 174.900 -1.206 0.000 1.408 282 G CA -0.674 44.164 45.100 -0.437 0.000 0.852 282 G HN 0.719 nan 8.290 nan 0.000 0.487 283 A N 1.069 123.220 122.820 -1.115 0.000 2.498 283 A HA 0.573 4.893 4.320 0.000 0.000 0.239 283 A C -1.725 175.264 177.584 -0.991 0.000 1.068 283 A CA -0.586 50.617 52.037 -1.389 0.000 0.766 283 A CB -0.196 18.335 19.000 -0.783 0.000 1.003 283 A HN 0.456 nan 8.150 nan 0.000 0.497 284 P HA 0.187 nan 4.420 nan 0.000 0.274 284 P C -0.807 176.304 177.300 -0.314 0.000 1.246 284 P CA -0.057 62.915 63.100 -0.213 0.000 0.795 284 P CB 0.377 32.164 31.700 0.145 0.000 1.006 285 F N 1.730 121.647 119.950 -0.055 0.000 2.395 285 F HA 0.186 4.713 4.527 0.000 0.000 0.347 285 F C 1.191 176.994 175.800 0.004 0.000 1.157 285 F CA -0.207 57.761 58.000 -0.052 0.000 1.272 285 F CB -0.532 38.432 39.000 -0.060 0.000 1.607 285 F HN 0.234 nan 8.300 nan 0.000 0.571 286 N N -0.094 118.677 118.700 0.120 0.000 2.200 286 N HA 0.192 4.932 4.740 0.000 0.000 0.224 286 N C 1.260 176.824 175.510 0.090 0.000 1.179 286 N CA 0.264 53.387 53.050 0.120 0.000 0.877 286 N CB 0.509 39.068 38.487 0.120 0.000 1.072 286 N HN 0.465 nan 8.380 nan 0.000 0.519 287 G N -0.236 108.611 108.800 0.077 0.000 2.153 287 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 287 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 287 G C -0.266 174.664 174.900 0.050 0.000 0.994 287 G CA 0.452 45.587 45.100 0.058 0.000 0.698 287 G HN 0.435 nan 8.290 nan 0.000 0.521 288 E N -0.058 120.174 120.200 0.054 0.000 2.405 288 E HA 0.630 4.980 4.350 0.000 0.000 0.249 288 E C 0.492 177.125 176.600 0.055 0.000 1.028 288 E CA 0.017 56.457 56.400 0.068 0.000 0.897 288 E CB 0.421 30.187 29.700 0.110 0.000 1.262 288 E HN 0.613 nan 8.360 nan 0.000 0.442 289 E N 1.128 121.373 120.200 0.075 0.000 2.217 289 E HA 0.089 4.439 4.350 0.000 0.000 0.279 289 E C 0.042 176.704 176.600 0.103 0.000 1.068 289 E CA -0.252 56.183 56.400 0.059 0.000 0.882 289 E CB -0.319 29.419 29.700 0.063 0.000 1.039 289 E HN 0.277 nan 8.360 nan 0.000 0.418 290 N N 1.980 120.680 118.700 0.000 0.000 2.282 290 N HA 0.019 4.760 4.740 0.000 0.000 0.240 290 N C 1.169 176.546 175.510 -0.223 0.000 1.182 290 N CA -0.002 52.972 53.050 -0.127 0.000 0.874 290 N CB 0.906 39.300 38.487 -0.154 0.000 1.126 290 N HN 0.681 nan 8.380 nan 0.000 0.516 291 Q N 0.321 120.031 119.800 -0.148 0.000 2.152 291 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 291 Q C 1.664 177.558 176.000 -0.176 0.000 0.985 291 Q CA 1.462 57.169 55.803 -0.159 0.000 0.863 291 Q CB -0.009 28.453 28.738 -0.460 0.000 0.904 291 Q HN 0.611 nan 8.270 nan 0.000 0.422 292 H N -2.513 116.358 119.070 -0.332 0.000 2.545 292 H HA -0.094 4.462 4.556 0.000 0.000 0.282 292 H C -0.072 175.295 175.328 0.064 0.000 1.020 292 H CA 0.200 56.137 56.048 -0.184 0.000 1.243 292 H CB -0.590 29.089 29.762 -0.139 0.000 1.377 292 H HN 0.211 nan 8.280 nan 0.000 0.581 293 W N 1.899 123.058 121.300 -0.233 0.000 2.215 293 W HA 0.315 4.975 4.660 0.000 0.000 0.342 293 W C 0.105 176.763 176.519 0.230 0.000 1.237 293 W CA -0.222 57.117 57.345 -0.010 0.000 1.283 293 W CB 0.975 30.346 29.460 -0.148 0.000 1.131 293 W HN 0.106 nan 8.180 nan 0.000 0.606 294 Q N 2.603 122.750 119.800 0.578 0.000 2.263 294 Q HA 0.355 4.695 4.340 0.000 0.000 0.262 294 Q C -1.637 174.742 176.000 0.631 0.000 0.984 294 Q CA -0.829 55.278 55.803 0.508 0.000 0.813 294 Q CB 1.365 30.308 28.738 0.342 0.000 1.299 294 Q HN 0.464 nan 8.270 nan 0.000 0.428 295 L N 5.044 126.546 121.223 0.465 0.000 2.461 295 L HA 0.518 4.858 4.340 0.000 0.000 0.272 295 L C -0.851 176.350 176.870 0.551 0.000 1.197 295 L CA 0.751 55.849 54.840 0.430 0.000 0.836 295 L CB 0.381 42.597 42.059 0.263 0.000 1.105 295 L HN 0.879 nan 8.230 nan 0.000 0.477 296 H N 2.362 121.722 119.070 0.484 0.000 2.987 296 H HA 0.731 5.287 4.556 0.000 0.000 0.316 296 H C -1.882 173.467 175.328 0.034 0.000 1.380 296 H CA -0.779 55.460 56.048 0.319 0.000 1.160 296 H CB 0.777 30.627 29.762 0.146 0.000 1.865 296 H HN 0.838 nan 8.280 nan 0.000 0.521 297 A N 1.847 124.493 122.820 -0.290 0.000 2.371 297 A HA 0.519 4.839 4.320 0.000 0.000 0.311 297 A C -1.122 176.074 177.584 -0.647 0.000 1.068 297 A CA -0.733 50.767 52.037 -0.895 0.000 0.744 297 A CB 1.318 19.215 19.000 -1.839 0.000 1.239 297 A HN 0.710 nan 8.150 nan 0.000 0.435 298 H N 0.617 119.342 119.070 -0.575 0.000 2.499 298 H HA 0.580 5.137 4.556 0.000 0.000 0.340 298 H C -1.642 173.183 175.328 -0.839 0.000 1.148 298 H CA -0.109 55.620 56.048 -0.533 0.000 1.215 298 H CB 1.590 30.911 29.762 -0.734 0.000 1.529 298 H HN 0.529 nan 8.280 nan 0.000 0.510 299 F N 1.838 121.464 119.950 -0.541 0.000 2.536 299 F HA 0.217 4.744 4.527 0.000 0.000 0.322 299 F C -0.886 174.681 175.800 -0.390 0.000 1.144 299 F CA -0.708 56.998 58.000 -0.489 0.000 0.924 299 F CB 1.049 39.895 39.000 -0.258 0.000 1.181 299 F HN 0.370 nan 8.300 nan 0.000 0.438 300 Y N 4.100 124.398 120.300 -0.003 0.000 2.464 300 Y HA 0.478 5.029 4.550 0.000 0.000 0.326 300 Y C -2.614 173.055 175.900 -0.386 0.000 0.969 300 Y CA -3.471 54.495 58.100 -0.223 0.000 1.270 300 Y CB 0.905 39.089 38.460 -0.460 0.000 1.103 300 Y HN 0.263 nan 8.280 nan 0.000 0.491 301 P HA 0.343 nan 4.420 nan 0.000 0.299 301 P C -2.318 174.857 177.300 -0.207 0.000 1.323 301 P CA -2.307 60.661 63.100 -0.219 0.000 0.896 301 P CB 2.553 34.109 31.700 -0.240 0.000 1.081 302 P HA 0.031 nan 4.420 nan 0.000 0.230 302 P C 0.338 177.645 177.300 0.011 0.000 1.168 302 P CA 0.563 63.602 63.100 -0.102 0.000 0.793 302 P CB 0.491 32.044 31.700 -0.244 0.000 0.851 303 L N 0.312 121.473 121.223 -0.104 0.000 2.485 303 L HA 0.006 4.346 4.340 0.000 0.000 0.275 303 L C 1.784 178.876 176.870 0.370 0.000 1.207 303 L CA -0.098 54.777 54.840 0.058 0.000 0.855 303 L CB 0.320 42.416 42.059 0.062 0.000 1.114 303 L HN -0.051 nan 8.230 nan 0.000 0.485 304 L N 2.266 123.639 121.223 0.250 0.000 2.641 304 L HA 0.229 4.569 4.340 0.000 0.000 0.207 304 L C 1.850 178.948 176.870 0.381 0.000 1.049 304 L CA 0.987 56.036 54.840 0.349 0.000 0.866 304 L CB -0.040 42.110 42.059 0.152 0.000 1.264 304 L HN 0.544 nan 8.230 nan 0.000 0.483 305 R N -0.979 119.549 120.500 0.047 0.000 2.419 305 R HA 0.370 4.710 4.340 0.000 0.000 0.235 305 R C -0.155 175.869 176.300 -0.460 0.000 0.899 305 R CA 0.707 56.791 56.100 -0.028 0.000 1.048 305 R CB 0.651 30.968 30.300 0.028 0.000 1.182 305 R HN 0.579 nan 8.270 nan 0.000 0.544 306 S N -2.901 112.235 115.700 -0.940 0.000 2.680 306 S HA 0.314 4.784 4.470 0.000 0.000 0.276 306 S C 0.305 174.371 174.600 -0.890 0.000 1.189 306 S CA -0.314 57.269 58.200 -1.029 0.000 0.909 306 S CB 0.582 63.582 63.200 -0.333 0.000 1.227 306 S HN -0.065 nan 8.310 nan 0.000 0.501 307 A N 0.647 123.226 122.820 -0.402 0.000 2.067 307 A HA 0.165 4.486 4.320 0.000 0.000 0.219 307 A C 1.938 179.451 177.584 -0.118 0.000 1.158 307 A CA 2.189 54.140 52.037 -0.143 0.000 0.661 307 A CB -1.333 17.656 19.000 -0.019 0.000 0.801 307 A HN 1.463 nan 8.150 nan 0.000 0.452 308 T N -4.505 109.971 114.554 -0.129 0.000 2.969 308 T HA 0.314 4.664 4.350 0.000 0.000 0.250 308 T C 0.267 174.926 174.700 -0.067 0.000 1.021 308 T CA 0.173 62.230 62.100 -0.072 0.000 1.003 308 T CB -0.097 68.751 68.868 -0.034 0.000 1.040 308 T HN -0.054 nan 8.240 nan 0.000 0.492 309 V N 4.074 123.926 119.914 -0.103 0.000 2.385 309 V HA 0.531 4.651 4.120 0.000 0.000 0.269 309 V C 0.295 176.347 176.094 -0.070 0.000 1.043 309 V CA -0.964 61.306 62.300 -0.050 0.000 0.906 309 V CB 0.304 32.109 31.823 -0.029 0.000 0.995 309 V HN 0.589 nan 8.190 nan 0.000 0.467 310 R N 3.797 124.252 120.500 -0.075 0.000 2.960 310 R HA 0.852 5.192 4.340 0.000 0.000 0.249 310 R C -0.707 175.512 176.300 -0.134 0.000 1.192 310 R CA -1.229 54.794 56.100 -0.129 0.000 1.035 310 R CB 1.301 31.428 30.300 -0.288 0.000 1.234 310 R HN 0.410 nan 8.270 nan 0.000 0.493 311 K N 0.614 120.960 120.400 -0.089 0.000 2.159 311 K HA 0.328 4.648 4.320 0.000 0.000 0.266 311 K C -1.727 174.788 176.600 -0.141 0.000 0.975 311 K CA -0.340 55.943 56.287 -0.007 0.000 0.865 311 K CB 0.873 33.425 32.500 0.086 0.000 1.087 311 K HN 0.494 nan 8.250 nan 0.000 0.446 312 F N 3.843 123.833 119.950 0.066 0.000 2.402 312 F HA 0.401 4.928 4.527 0.000 0.000 0.355 312 F C 0.073 175.851 175.800 -0.035 0.000 1.123 312 F CA -0.864 57.172 58.000 0.061 0.000 1.021 312 F CB 1.758 40.782 39.000 0.041 0.000 1.160 312 F HN 0.435 nan 8.300 nan 0.000 0.451 313 M N 6.273 125.925 119.600 0.087 0.000 3.396 313 M HA 0.366 4.846 4.480 0.000 0.000 0.255 313 M C -0.748 175.569 176.300 0.027 0.000 1.398 313 M CA -0.207 55.041 55.300 -0.086 0.000 1.554 313 M CB -0.405 32.014 32.600 -0.300 0.000 1.070 313 M HN 0.454 nan 8.290 nan 0.000 0.587 314 V N -0.281 119.670 119.914 0.062 0.000 3.139 314 V HA 1.022 5.142 4.120 0.000 0.000 0.310 314 V C 0.919 177.034 176.094 0.035 0.000 1.260 314 V CA -0.088 62.242 62.300 0.051 0.000 1.064 314 V CB 0.636 32.501 31.823 0.071 0.000 1.160 314 V HN 0.698 nan 8.190 nan 0.000 0.470 315 G N 0.039 108.854 108.800 0.025 0.000 2.692 315 G HA2 -0.471 3.489 3.960 0.000 0.000 0.339 315 G HA3 -0.471 3.489 3.960 0.000 0.000 0.339 315 G C 0.720 175.643 174.900 0.037 0.000 1.226 315 G CA 2.061 47.182 45.100 0.035 0.000 0.979 315 G HN 1.847 nan 8.290 nan 0.000 0.549 316 Y N 2.472 122.758 120.300 -0.024 0.000 2.193 316 Y HA -0.110 4.440 4.550 0.000 0.000 0.285 316 Y C 3.005 178.887 175.900 -0.031 0.000 1.166 316 Y CA 2.880 60.965 58.100 -0.024 0.000 1.181 316 Y CB -0.275 38.170 38.460 -0.025 0.000 0.976 316 Y HN 0.651 nan 8.280 nan 0.000 0.520 317 E N -0.587 119.607 120.200 -0.011 0.000 2.150 317 E HA -0.214 4.136 4.350 0.000 0.000 0.193 317 E C 2.113 178.623 176.600 -0.149 0.000 0.985 317 E CA 1.458 57.798 56.400 -0.100 0.000 0.814 317 E CB -0.205 29.464 29.700 -0.052 0.000 0.752 317 E HN 0.577 nan 8.360 nan 0.000 0.466 318 M N -0.030 119.506 119.600 -0.107 0.000 2.334 318 M HA -0.035 4.445 4.480 0.000 0.000 0.266 318 M C 1.654 177.882 176.300 -0.120 0.000 1.082 318 M CA 0.633 55.879 55.300 -0.090 0.000 1.141 318 M CB 0.395 32.968 32.600 -0.046 0.000 1.380 318 M HN 0.073 nan 8.290 nan 0.000 0.440 319 L N -1.214 119.913 121.223 -0.161 0.000 2.477 319 L HA 0.193 4.533 4.340 0.000 0.000 0.220 319 L C 1.733 178.455 176.870 -0.247 0.000 1.106 319 L CA 0.854 55.597 54.840 -0.162 0.000 0.851 319 L CB -0.726 41.255 42.059 -0.130 0.000 0.994 319 L HN 0.216 nan 8.230 nan 0.000 0.462 320 A N -0.689 121.872 122.820 -0.431 0.000 1.876 320 A HA 0.289 4.609 4.320 0.000 0.000 0.193 320 A C 0.230 177.587 177.584 -0.378 0.000 1.883 320 A CA 0.030 51.770 52.037 -0.496 0.000 1.052 320 A CB 1.060 19.530 19.000 -0.883 0.000 1.049 320 A HN 0.176 nan 8.150 nan 0.000 0.615 321 E N -0.691 119.216 120.200 -0.489 0.000 2.375 321 E HA 0.444 4.794 4.350 0.000 0.000 0.280 321 E C -1.354 175.213 176.600 -0.056 0.000 0.972 321 E CA -0.499 55.810 56.400 -0.151 0.000 0.782 321 E CB 1.557 31.258 29.700 0.003 0.000 1.229 321 E HN 0.217 nan 8.360 nan 0.000 0.439 322 T N 2.986 117.520 114.554 -0.033 0.000 2.940 322 T HA 0.082 4.432 4.350 0.000 0.000 0.309 322 T C -0.397 174.311 174.700 0.014 0.000 1.056 322 T CA 0.040 62.107 62.100 -0.056 0.000 1.137 322 T CB 0.744 69.552 68.868 -0.101 0.000 0.976 322 T HN 0.303 nan 8.240 nan 0.000 0.547 323 Q N 2.067 121.860 119.800 -0.011 0.000 2.389 323 Q HA 0.484 4.824 4.340 0.000 0.000 0.277 323 Q C -1.181 174.770 176.000 -0.081 0.000 1.082 323 Q CA -0.925 54.876 55.803 -0.004 0.000 0.810 323 Q CB 2.197 30.966 28.738 0.053 0.000 1.374 323 Q HN 0.918 nan 8.270 nan 0.000 0.422 324 R N 0.925 121.368 120.500 -0.094 0.000 2.740 324 R HA 0.539 4.879 4.340 0.000 0.000 0.273 324 R C -0.947 175.284 176.300 -0.116 0.000 0.998 324 R CA -0.661 55.370 56.100 -0.114 0.000 0.900 324 R CB 1.046 31.270 30.300 -0.127 0.000 1.223 324 R HN 0.352 nan 8.270 nan 0.000 0.466 325 D N 0.627 120.958 120.400 -0.115 0.000 2.566 325 D HA 0.036 4.676 4.640 0.000 0.000 0.253 325 D C 0.386 176.623 176.300 -0.105 0.000 0.992 325 D CA 0.419 54.342 54.000 -0.128 0.000 0.940 325 D CB 0.099 40.827 40.800 -0.122 0.000 1.095 325 D HN 0.244 nan 8.370 nan 0.000 0.480 326 L N 2.560 123.722 121.223 -0.102 0.000 2.462 326 L HA 0.155 4.495 4.340 0.000 0.000 0.272 326 L C 0.602 177.405 176.870 -0.110 0.000 1.166 326 L CA 0.087 54.863 54.840 -0.107 0.000 0.880 326 L CB 0.419 42.381 42.059 -0.162 0.000 1.142 326 L HN 0.043 nan 8.230 nan 0.000 0.473 327 T N 2.107 116.615 114.554 -0.076 0.000 2.828 327 T HA 0.474 4.824 4.350 0.000 0.000 0.290 327 T C 1.261 175.918 174.700 -0.070 0.000 1.019 327 T CA -0.199 61.867 62.100 -0.056 0.000 1.031 327 T CB 1.109 69.976 68.868 -0.001 0.000 1.001 327 T HN 0.776 nan 8.240 nan 0.000 0.531 328 A N 0.913 123.697 122.820 -0.059 0.000 1.972 328 A HA -0.017 4.303 4.320 0.000 0.000 0.219 328 A C 2.149 179.723 177.584 -0.017 0.000 1.169 328 A CA 1.528 53.535 52.037 -0.050 0.000 0.635 328 A CB -0.929 18.036 19.000 -0.057 0.000 0.810 328 A HN 0.919 nan 8.150 nan 0.000 0.446 329 E N 0.026 120.230 120.200 0.005 0.000 2.072 329 E HA -0.153 4.197 4.350 0.000 0.000 0.191 329 E C 2.178 178.776 176.600 -0.004 0.000 0.985 329 E CA 1.418 57.827 56.400 0.016 0.000 0.801 329 E CB -0.285 29.439 29.700 0.039 0.000 0.750 329 E HN 0.743 nan 8.360 nan 0.000 0.452 330 Q N 0.002 119.791 119.800 -0.019 0.000 2.167 330 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 330 Q C 2.169 178.161 176.000 -0.014 0.000 0.970 330 Q CA 1.121 56.906 55.803 -0.031 0.000 0.855 330 Q CB -0.148 28.562 28.738 -0.046 0.000 0.911 330 Q HN 0.292 nan 8.270 nan 0.000 0.438 331 A N 1.386 124.189 122.820 -0.028 0.000 1.858 331 A HA -0.165 4.155 4.320 0.000 0.000 0.216 331 A C 2.343 180.022 177.584 0.159 0.000 1.190 331 A CA 1.696 53.757 52.037 0.040 0.000 0.617 331 A CB -0.936 17.995 19.000 -0.114 0.000 0.827 331 A HN 0.398 nan 8.150 nan 0.000 0.443 332 A N -0.330 122.529 122.820 0.065 0.000 1.908 332 A HA -0.226 4.094 4.320 0.000 0.000 0.218 332 A C 2.064 179.645 177.584 -0.005 0.000 1.181 332 A CA 1.985 54.039 52.037 0.028 0.000 0.627 332 A CB -0.610 18.391 19.000 0.002 0.000 0.818 332 A HN 0.725 nan 8.150 nan 0.000 0.445 333 E N -0.359 119.835 120.200 -0.010 0.000 2.110 333 E HA -0.217 4.133 4.350 0.000 0.000 0.193 333 E C 2.170 178.730 176.600 -0.066 0.000 0.988 333 E CA 1.157 57.533 56.400 -0.040 0.000 0.804 333 E CB -0.095 29.580 29.700 -0.041 0.000 0.745 333 E HN 0.612 nan 8.360 nan 0.000 0.458 334 R N -0.063 120.411 120.500 -0.045 0.000 2.115 334 R HA -0.004 4.336 4.340 0.000 0.000 0.226 334 R C 2.479 178.693 176.300 -0.144 0.000 1.100 334 R CA 0.905 56.942 56.100 -0.105 0.000 0.980 334 R CB -0.106 30.176 30.300 -0.030 0.000 0.875 334 R HN 0.244 nan 8.270 nan 0.000 0.445 335 L N 0.037 121.206 121.223 -0.090 0.000 2.156 335 L HA -0.082 4.259 4.340 0.000 0.000 0.208 335 L C 2.333 179.105 176.870 -0.164 0.000 1.095 335 L CA 1.108 55.842 54.840 -0.175 0.000 0.770 335 L CB -0.177 41.800 42.059 -0.137 0.000 0.914 335 L HN 0.112 nan 8.230 nan 0.000 0.439 336 R N -0.221 120.209 120.500 -0.116 0.000 2.148 336 R HA -0.045 4.295 4.340 0.000 0.000 0.223 336 R C 2.317 178.555 176.300 -0.102 0.000 1.088 336 R CA 0.982 57.019 56.100 -0.104 0.000 0.985 336 R CB -0.286 29.969 30.300 -0.076 0.000 0.880 336 R HN 0.307 nan 8.270 nan 0.000 0.451 337 A N 1.305 124.059 122.820 -0.111 0.000 2.019 337 A HA -0.055 4.265 4.320 0.000 0.000 0.219 337 A C 1.389 178.911 177.584 -0.103 0.000 1.164 337 A CA 0.959 52.936 52.037 -0.100 0.000 0.644 337 A CB -0.427 18.504 19.000 -0.115 0.000 0.805 337 A HN 0.182 nan 8.150 nan 0.000 0.449 338 V N -2.744 117.087 119.914 -0.138 0.000 3.262 338 V HA 0.631 4.751 4.120 0.000 0.000 0.313 338 V C 0.546 176.575 176.094 -0.110 0.000 1.070 338 V CA -0.270 61.950 62.300 -0.132 0.000 1.049 338 V CB 1.070 32.779 31.823 -0.190 0.000 1.157 338 V HN 0.285 nan 8.190 nan 0.000 0.454 339 S N 0.401 116.047 115.700 -0.090 0.000 2.632 339 S HA 0.285 4.755 4.470 0.000 0.000 0.267 339 S C 0.330 174.878 174.600 -0.087 0.000 1.276 339 S CA 0.124 58.282 58.200 -0.071 0.000 0.998 339 S CB 0.849 64.022 63.200 -0.044 0.000 0.953 339 S HN 1.112 nan 8.310 nan 0.000 0.547 340 D N 1.710 122.065 120.400 -0.075 0.000 2.463 340 D HA 0.218 4.859 4.640 0.000 0.000 0.224 340 D C -0.113 176.156 176.300 -0.053 0.000 1.174 340 D CA -0.063 53.886 54.000 -0.085 0.000 0.829 340 D CB -0.296 40.448 40.800 -0.093 0.000 0.993 340 D HN 0.350 nan 8.370 nan 0.000 0.497 341 I N 1.548 122.099 120.570 -0.033 0.000 2.382 341 I HA 0.100 4.270 4.170 0.000 0.000 0.286 341 I C 0.221 176.348 176.117 0.017 0.000 1.002 341 I CA -0.754 60.545 61.300 -0.003 0.000 1.135 341 I CB 1.225 39.227 38.000 0.002 0.000 1.288 341 I HN 0.138 nan 8.210 nan 0.000 0.448 342 H N 7.045 126.075 119.070 -0.067 0.000 3.195 342 H HA -0.140 4.417 4.556 0.000 0.000 0.302 342 H C 0.815 176.082 175.328 -0.101 0.000 0.950 342 H CA 0.879 56.858 56.048 -0.115 0.000 1.398 342 H CB 0.733 30.375 29.762 -0.201 0.000 1.377 342 H HN 0.566 nan 8.280 nan 0.000 0.572 343 F N 3.999 123.758 119.950 -0.318 0.000 2.192 343 F HA -0.177 4.350 4.527 0.000 0.000 0.301 343 F C 2.237 178.093 175.800 0.093 0.000 1.079 343 F CA 1.113 59.049 58.000 -0.107 0.000 1.303 343 F CB -0.440 38.465 39.000 -0.159 0.000 1.024 343 F HN 0.351 nan 8.300 nan 0.000 0.494 344 R N 0.377 120.836 120.500 -0.068 0.000 2.236 344 R HA 0.001 4.341 4.340 0.000 0.000 0.208 344 R C 1.734 178.059 176.300 0.041 0.000 1.036 344 R CA 1.014 57.125 56.100 0.019 0.000 1.001 344 R CB -0.211 30.008 30.300 -0.135 0.000 0.896 344 R HN 0.495 nan 8.270 nan 0.000 0.464 345 E N -0.757 119.478 120.200 0.058 0.000 2.400 345 E HA -0.043 4.307 4.350 0.000 0.000 0.195 345 E C 1.500 178.121 176.600 0.033 0.000 1.012 345 E CA 0.841 57.254 56.400 0.022 0.000 0.875 345 E CB 0.537 30.240 29.700 0.006 0.000 0.859 345 E HN 0.257 nan 8.360 nan 0.000 0.498 346 S N -1.231 114.502 115.700 0.055 0.000 2.475 346 S HA 0.182 4.652 4.470 0.000 0.000 0.224 346 S C 1.815 176.447 174.600 0.055 0.000 1.042 346 S CA 0.455 58.683 58.200 0.047 0.000 0.935 346 S CB 0.582 63.811 63.200 0.048 0.000 0.801 346 S HN 0.276 nan 8.310 nan 0.000 0.509 347 G N 1.087 109.936 108.800 0.082 0.000 2.184 347 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 347 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 347 G C 0.319 175.264 174.900 0.075 0.000 0.975 347 G CA 0.262 45.411 45.100 0.081 0.000 0.642 347 G HN 0.675 nan 8.290 nan 0.000 0.536 348 V N 0.000 119.956 119.914 0.070 0.000 2.409 348 V HA 0.000 4.120 4.120 0.000 0.000 0.244 348 V CA 0.000 62.329 62.300 0.049 0.000 1.235 348 V CB 0.000 31.846 31.823 0.038 0.000 1.184 348 V HN 0.000 nan 8.190 nan 0.000 0.556