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 2j3t_1_D DATA FIRST_RESID 2 DATA SEQUENCE AIFSVYVVNK AGGLIYQLDS YXXXXEAEKT FSYPLDLLLK LHDERVLVAF DATA SEQUENCE GQRDGIRVGH AVLAINGMDV NGRYTADGKE VLEYLGNPAN YPVSIRFGRP DATA SEQUENCE RLTSNEKLML ASMFHSLFAI GSQLSPEQGS SGIEMLETDT FKLHCYQTLT DATA SEQUENCE GIKFVVLADP RQAGIDSLLR KIYEIYSDFA LKNPFYSLEM PIRCELFDQN DATA SEQUENCE LKLALEVAEK AGTFG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.343 177.584 -0.401 0.000 1.274 2 A CA 0.000 51.903 52.037 -0.223 0.000 0.836 2 A CB 0.000 18.900 19.000 -0.166 0.000 0.831 3 I N 1.643 122.054 120.570 -0.264 0.000 2.354 3 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 3 I C 0.324 176.385 176.117 -0.093 0.000 0.989 3 I CA -0.200 60.961 61.300 -0.231 0.000 1.188 3 I CB 1.382 39.344 38.000 -0.063 0.000 1.342 3 I HN 0.788 nan 8.210 nan 0.000 0.457 4 F N 2.767 122.802 119.950 0.141 0.000 2.262 4 F HA 0.038 4.565 4.527 -0.000 0.000 0.292 4 F C 1.187 177.168 175.800 0.302 0.000 1.081 4 F CA 0.112 58.254 58.000 0.235 0.000 1.355 4 F CB 0.272 39.327 39.000 0.091 0.000 1.069 4 F HN 0.597 nan 8.300 nan 0.000 0.506 5 S N -1.322 114.600 115.700 0.371 0.000 2.615 5 S HA 0.605 5.075 4.470 -0.000 0.000 0.268 5 S C -1.425 173.333 174.600 0.264 0.000 1.146 5 S CA -1.072 57.295 58.200 0.278 0.000 0.818 5 S CB 1.955 65.366 63.200 0.352 0.000 1.111 5 S HN -0.198 nan 8.310 nan 0.000 0.465 6 V N 1.693 121.731 119.914 0.207 0.000 2.709 6 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 6 V C -1.879 174.329 176.094 0.190 0.000 1.062 6 V CA -0.493 61.959 62.300 0.254 0.000 0.901 6 V CB 1.590 33.547 31.823 0.222 0.000 1.003 6 V HN 0.898 nan 8.190 nan 0.000 0.425 7 Y N 2.590 122.972 120.300 0.137 0.000 2.361 7 Y HA 0.637 5.187 4.550 -0.000 0.000 0.337 7 Y C -0.190 175.819 175.900 0.182 0.000 0.965 7 Y CA -0.916 57.256 58.100 0.120 0.000 1.091 7 Y CB 2.308 40.781 38.460 0.023 0.000 1.182 7 Y HN 0.342 nan 8.280 nan 0.000 0.450 8 V N 5.372 125.476 119.914 0.316 0.000 2.334 8 V HA 0.462 4.582 4.120 -0.000 0.000 0.281 8 V C -0.496 175.671 176.094 0.121 0.000 1.016 8 V CA -0.808 61.641 62.300 0.248 0.000 0.832 8 V CB 1.153 33.168 31.823 0.320 0.000 0.999 8 V HN 0.533 nan 8.190 nan 0.000 0.439 9 V N 4.398 124.336 119.914 0.040 0.000 2.547 9 V HA 0.461 4.581 4.120 -0.000 0.000 0.299 9 V C 0.457 176.512 176.094 -0.065 0.000 1.040 9 V CA -1.000 61.312 62.300 0.021 0.000 0.913 9 V CB 1.752 33.623 31.823 0.080 0.000 0.992 9 V HN 0.768 nan 8.190 nan 0.000 0.449 10 N N 2.076 120.751 118.700 -0.043 0.000 2.297 10 N HA 0.056 4.796 4.740 -0.000 0.000 0.232 10 N C 1.069 176.527 175.510 -0.087 0.000 1.311 10 N CA -0.036 52.978 53.050 -0.059 0.000 0.897 10 N CB 0.437 38.894 38.487 -0.050 0.000 1.137 10 N HN 0.728 nan 8.380 nan 0.000 0.449 11 K N 0.211 120.571 120.400 -0.067 0.000 2.439 11 K HA 0.061 4.381 4.320 -0.000 0.000 0.197 11 K C 0.911 177.453 176.600 -0.097 0.000 1.041 11 K CA 0.652 56.913 56.287 -0.045 0.000 0.970 11 K CB 0.071 32.564 32.500 -0.012 0.000 0.773 11 K HN 0.532 nan 8.250 nan 0.000 0.479 12 A N -0.174 122.541 122.820 -0.176 0.000 2.308 12 A HA 0.289 4.609 4.320 -0.000 0.000 0.217 12 A C 1.157 178.430 177.584 -0.518 0.000 1.216 12 A CA 0.498 52.366 52.037 -0.281 0.000 0.864 12 A CB 0.053 18.973 19.000 -0.134 0.000 0.902 12 A HN 0.431 nan 8.150 nan 0.000 0.499 13 G N -1.572 106.915 108.800 -0.520 0.000 2.157 13 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.239 13 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.239 13 G C 0.619 175.453 174.900 -0.109 0.000 0.982 13 G CA 0.116 44.989 45.100 -0.379 0.000 0.650 13 G HN 1.372 nan 8.290 nan 0.000 0.527 14 G N -0.389 108.358 108.800 -0.087 0.000 2.395 14 G HA2 0.571 4.531 3.960 -0.000 0.000 0.283 14 G HA3 0.571 4.531 3.960 -0.000 0.000 0.283 14 G C 0.110 175.020 174.900 0.018 0.000 1.178 14 G CA -0.655 44.432 45.100 -0.021 0.000 0.837 14 G HN 0.603 nan 8.290 nan 0.000 0.518 15 L N 3.213 124.461 121.223 0.042 0.000 2.315 15 L HA 0.287 4.627 4.340 -0.000 0.000 0.283 15 L C 1.205 178.102 176.870 0.046 0.000 1.089 15 L CA -0.375 54.501 54.840 0.061 0.000 0.833 15 L CB 0.805 42.901 42.059 0.060 0.000 1.170 15 L HN 0.707 nan 8.230 nan 0.000 0.442 16 I N 2.234 122.844 120.570 0.068 0.000 4.082 16 I HA 0.263 4.433 4.170 -0.000 0.000 0.337 16 I C -0.607 175.589 176.117 0.132 0.000 1.352 16 I CA -0.307 61.041 61.300 0.081 0.000 1.097 16 I CB 0.453 38.507 38.000 0.089 0.000 1.048 16 I HN 0.474 nan 8.210 nan 0.000 0.393 17 Y N 2.445 122.728 120.300 -0.029 0.000 2.457 17 Y HA 0.463 5.013 4.550 -0.000 0.000 0.322 17 Y C -1.790 174.070 175.900 -0.067 0.000 1.218 17 Y CA -0.923 57.162 58.100 -0.026 0.000 1.116 17 Y CB 1.088 39.568 38.460 0.033 0.000 1.335 17 Y HN 0.332 nan 8.280 nan 0.000 0.452 18 Q N 5.363 124.688 119.800 -0.791 0.000 2.353 18 Q HA 0.701 5.041 4.340 -0.000 0.000 0.275 18 Q C -2.779 172.788 176.000 -0.721 0.000 1.029 18 Q CA -0.765 54.621 55.803 -0.695 0.000 0.848 18 Q CB 2.335 30.643 28.738 -0.717 0.000 1.390 18 Q HN 0.800 nan 8.270 nan 0.000 0.401 19 L N 2.288 123.234 121.223 -0.463 0.000 2.493 19 L HA 0.676 5.016 4.340 -0.000 0.000 0.265 19 L C -1.858 174.915 176.870 -0.161 0.000 0.954 19 L CA -0.169 54.501 54.840 -0.284 0.000 0.844 19 L CB 2.377 44.352 42.059 -0.139 0.000 1.302 19 L HN 0.799 nan 8.230 nan 0.000 0.405 20 D N 2.258 122.547 120.400 -0.185 0.000 2.175 20 D HA 0.484 5.124 4.640 -0.000 0.000 0.248 20 D C -0.316 175.897 176.300 -0.145 0.000 1.047 20 D CA -0.132 53.746 54.000 -0.203 0.000 0.883 20 D CB 1.930 42.475 40.800 -0.426 0.000 1.180 20 D HN 0.525 nan 8.370 nan 0.000 0.438 21 S N 1.419 117.113 115.700 -0.009 0.000 2.449 21 S HA 0.322 4.792 4.470 -0.000 0.000 0.237 21 S C -0.538 174.201 174.600 0.232 0.000 1.214 21 S CA -0.679 57.582 58.200 0.101 0.000 1.226 21 S CB -0.575 62.724 63.200 0.164 0.000 0.904 21 S HN 0.508 nan 8.310 nan 0.000 0.490 28 A N 3.535 126.431 122.820 0.126 0.000 2.331 28 A HA 0.588 4.908 4.320 -0.000 0.000 0.283 28 A C -0.261 177.459 177.584 0.227 0.000 1.142 28 A CA -0.269 51.872 52.037 0.173 0.000 0.812 28 A CB 1.035 20.160 19.000 0.208 0.000 1.074 28 A HN 0.537 nan 8.150 nan 0.000 0.497 29 E N 1.661 121.961 120.200 0.167 0.000 2.216 29 E HA 0.507 4.857 4.350 -0.000 0.000 0.260 29 E C -0.848 175.838 176.600 0.144 0.000 0.880 29 E CA -0.504 55.994 56.400 0.164 0.000 0.765 29 E CB 0.926 30.678 29.700 0.086 0.000 1.174 29 E HN 0.624 nan 8.360 nan 0.000 0.417 30 K N 2.552 123.078 120.400 0.211 0.000 2.435 30 K HA 0.456 4.775 4.320 -0.000 0.000 0.251 30 K C -1.224 175.370 176.600 -0.011 0.000 0.954 30 K CA -0.663 55.632 56.287 0.012 0.000 0.820 30 K CB 2.124 34.519 32.500 -0.175 0.000 1.292 30 K HN 0.448 nan 8.250 nan 0.000 0.436 31 T N 3.183 117.653 114.554 -0.141 0.000 2.771 31 T HA 0.441 4.791 4.350 -0.000 0.000 0.291 31 T C -1.031 173.595 174.700 -0.122 0.000 0.954 31 T CA -0.141 61.957 62.100 -0.003 0.000 1.045 31 T CB -0.057 68.824 68.868 0.021 0.000 0.917 31 T HN 0.266 nan 8.240 nan 0.000 0.484 32 F N 1.102 121.157 119.950 0.175 0.000 2.522 32 F HA 0.581 5.108 4.527 -0.000 0.000 0.324 32 F C 0.847 176.857 175.800 0.350 0.000 1.077 32 F CA -0.913 57.230 58.000 0.239 0.000 0.944 32 F CB 1.752 40.934 39.000 0.303 0.000 1.175 32 F HN 0.410 nan 8.300 nan 0.000 0.468 33 S N 0.172 116.126 115.700 0.424 0.000 2.758 33 S HA 0.407 4.877 4.470 -0.000 0.000 0.292 33 S C -1.557 173.061 174.600 0.029 0.000 1.131 33 S CA -0.533 57.844 58.200 0.295 0.000 0.997 33 S CB 1.102 64.387 63.200 0.141 0.000 1.111 33 S HN 0.506 nan 8.310 nan 0.000 0.552 34 Y N 3.278 123.378 120.300 -0.332 0.000 2.320 34 Y HA 0.487 5.037 4.550 -0.000 0.000 0.334 34 Y C -1.912 173.834 175.900 -0.256 0.000 1.055 34 Y CA -1.754 55.972 58.100 -0.624 0.000 1.143 34 Y CB 0.502 38.518 38.460 -0.739 0.000 1.193 34 Y HN 0.444 nan 8.280 nan 0.000 0.477 35 P HA 0.330 nan 4.420 nan 0.000 0.281 35 P C -1.050 175.966 177.300 -0.473 0.000 1.281 35 P CA -0.608 61.726 63.100 -1.278 0.000 0.811 35 P CB 1.528 32.543 31.700 -1.141 0.000 1.154 36 L N 0.514 121.566 121.223 -0.285 0.000 2.467 36 L HA 0.048 4.387 4.340 -0.000 0.000 0.270 36 L C 1.366 178.255 176.870 0.031 0.000 1.205 36 L CA 0.110 54.951 54.840 0.001 0.000 0.828 36 L CB 0.045 42.103 42.059 -0.003 0.000 1.101 36 L HN 0.352 nan 8.230 nan 0.000 0.479 37 D N 1.737 122.240 120.400 0.171 0.000 2.340 37 D HA 0.166 4.806 4.640 -0.000 0.000 0.220 37 D C 0.099 176.447 176.300 0.079 0.000 1.039 37 D CA 0.675 54.746 54.000 0.119 0.000 0.866 37 D CB 0.426 41.322 40.800 0.159 0.000 0.913 37 D HN 0.257 nan 8.370 nan 0.000 0.523 38 L N 0.747 122.008 121.223 0.063 0.000 2.354 38 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 38 L C -0.303 176.588 176.870 0.035 0.000 1.005 38 L CA -0.798 54.053 54.840 0.017 0.000 0.819 38 L CB 2.725 44.755 42.059 -0.048 0.000 1.311 38 L HN -0.254 nan 8.230 nan 0.000 0.423 39 L N 3.657 124.924 121.223 0.073 0.000 2.257 39 L HA 0.476 4.816 4.340 -0.000 0.000 0.290 39 L C -0.745 176.172 176.870 0.078 0.000 1.044 39 L CA -0.297 54.595 54.840 0.088 0.000 0.810 39 L CB 0.871 43.014 42.059 0.139 0.000 1.193 39 L HN 0.441 nan 8.230 nan 0.000 0.425 40 L N 5.192 126.458 121.223 0.071 0.000 2.331 40 L HA 0.592 4.932 4.340 -0.000 0.000 0.275 40 L C -0.473 176.441 176.870 0.074 0.000 1.022 40 L CA -0.776 54.114 54.840 0.083 0.000 0.812 40 L CB 1.802 43.916 42.059 0.093 0.000 1.257 40 L HN 0.530 nan 8.230 nan 0.000 0.435 41 K N 2.181 122.630 120.400 0.082 0.000 2.469 41 K HA 0.575 4.895 4.320 -0.000 0.000 0.254 41 K C -1.444 175.208 176.600 0.086 0.000 0.939 41 K CA -0.801 55.533 56.287 0.077 0.000 0.812 41 K CB 2.292 34.846 32.500 0.090 0.000 1.301 41 K HN 0.459 nan 8.250 nan 0.000 0.433 42 L N 3.413 124.671 121.223 0.059 0.000 2.319 42 L HA 0.266 4.606 4.340 -0.000 0.000 0.280 42 L C -0.889 176.030 176.870 0.083 0.000 1.099 42 L CA -0.274 54.595 54.840 0.049 0.000 0.828 42 L CB 0.507 42.562 42.059 -0.006 0.000 1.150 42 L HN 0.775 nan 8.230 nan 0.000 0.442 43 H N 5.604 124.685 119.070 0.018 0.000 3.172 43 H HA 0.129 4.685 4.556 -0.000 0.000 0.322 43 H C -0.948 174.395 175.328 0.025 0.000 1.003 43 H CA -0.433 55.630 56.048 0.024 0.000 1.466 43 H CB 1.015 30.797 29.762 0.032 0.000 1.673 43 H HN 0.682 nan 8.280 nan 0.000 0.512 44 D N 4.843 125.244 120.400 0.002 0.000 2.746 44 D HA -0.155 4.485 4.640 -0.000 0.000 0.241 44 D C -0.043 176.299 176.300 0.069 0.000 1.140 44 D CA 1.002 55.039 54.000 0.062 0.000 0.707 44 D CB -0.376 40.523 40.800 0.164 0.000 1.034 44 D HN 0.774 nan 8.370 nan 0.000 0.423 45 E N -1.530 118.695 120.200 0.041 0.000 2.660 45 E HA -0.272 4.078 4.350 -0.000 0.000 0.260 45 E C 0.325 176.954 176.600 0.048 0.000 1.122 45 E CA 1.094 57.522 56.400 0.046 0.000 0.755 45 E CB -0.757 28.981 29.700 0.063 0.000 1.345 45 E HN 0.637 nan 8.360 nan 0.000 0.421 46 R N -0.809 119.725 120.500 0.057 0.000 2.651 46 R HA 0.489 4.829 4.340 -0.000 0.000 0.278 46 R C -0.574 175.765 176.300 0.065 0.000 1.010 46 R CA -0.753 55.383 56.100 0.059 0.000 0.896 46 R CB 2.126 32.472 30.300 0.078 0.000 1.211 46 R HN -0.141 nan 8.270 nan 0.000 0.456 47 V N 5.202 125.144 119.914 0.047 0.000 2.348 47 V HA 0.366 4.486 4.120 -0.000 0.000 0.270 47 V C 0.055 176.213 176.094 0.107 0.000 1.037 47 V CA -0.425 61.912 62.300 0.061 0.000 0.872 47 V CB 0.770 32.610 31.823 0.029 0.000 1.002 47 V HN 0.497 nan 8.190 nan 0.000 0.464 48 L N 4.308 125.604 121.223 0.121 0.000 2.313 48 L HA 0.626 4.966 4.340 -0.000 0.000 0.268 48 L C -0.237 176.710 176.870 0.128 0.000 1.010 48 L CA -1.182 53.739 54.840 0.135 0.000 0.814 48 L CB 2.065 44.178 42.059 0.090 0.000 1.304 48 L HN 0.242 nan 8.230 nan 0.000 0.441 49 V N 1.624 121.605 119.914 0.111 0.000 2.405 49 V HA 0.113 4.233 4.120 -0.000 0.000 0.264 49 V C 1.014 177.129 176.094 0.034 0.000 1.048 49 V CA 0.376 62.699 62.300 0.038 0.000 0.966 49 V CB 0.703 32.472 31.823 -0.090 0.000 1.015 49 V HN 0.993 nan 8.190 nan 0.000 0.477 50 A N 5.109 127.972 122.820 0.072 0.000 1.935 50 A HA 0.248 4.568 4.320 -0.000 0.000 0.214 50 A C 0.465 178.165 177.584 0.193 0.000 1.178 50 A CA 1.010 53.110 52.037 0.105 0.000 0.640 50 A CB 0.116 19.179 19.000 0.104 0.000 0.825 50 A HN 0.621 nan 8.150 nan 0.000 0.447 51 F N -2.271 117.657 119.950 -0.037 0.000 2.654 51 F HA 0.512 5.039 4.527 -0.000 0.000 0.308 51 F C -0.066 175.699 175.800 -0.057 0.000 1.108 51 F CA 0.081 58.054 58.000 -0.045 0.000 0.957 51 F CB 1.451 40.433 39.000 -0.030 0.000 1.309 51 F HN 0.751 nan 8.300 nan 0.000 0.446 52 G N 3.870 112.212 108.800 -0.764 0.000 3.055 52 G HA2 0.160 4.119 3.960 -0.000 0.000 0.686 52 G HA3 0.160 4.119 3.960 -0.000 0.000 0.686 52 G C -1.895 172.786 174.900 -0.365 0.000 1.087 52 G CA -0.927 43.878 45.100 -0.491 0.000 0.779 52 G HN 0.742 nan 8.290 nan 0.000 0.599 53 Q N -0.117 119.496 119.800 -0.311 0.000 2.483 53 Q HA 0.699 5.039 4.340 -0.000 0.000 0.245 53 Q C 0.041 175.937 176.000 -0.173 0.000 0.902 53 Q CA -0.266 55.388 55.803 -0.249 0.000 0.767 53 Q CB 1.820 30.405 28.738 -0.255 0.000 1.341 53 Q HN 1.396 nan 8.270 nan 0.000 0.453 54 R N 0.878 121.296 120.500 -0.137 0.000 2.740 54 R HA 0.453 4.793 4.340 -0.000 0.000 0.273 54 R C -0.481 175.780 176.300 -0.065 0.000 0.998 54 R CA -0.412 55.634 56.100 -0.089 0.000 0.900 54 R CB 0.308 30.568 30.300 -0.068 0.000 1.223 54 R HN 0.691 nan 8.270 nan 0.000 0.466 55 D N 0.253 120.622 120.400 -0.050 0.000 2.701 55 D HA -0.240 4.400 4.640 -0.000 0.000 0.235 55 D C 1.054 177.355 176.300 0.002 0.000 1.155 55 D CA 2.547 56.531 54.000 -0.027 0.000 0.649 55 D CB -1.153 39.626 40.800 -0.035 0.000 1.050 55 D HN 1.938 nan 8.370 nan 0.000 0.425 56 G N -1.229 107.567 108.800 -0.006 0.000 2.313 56 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.215 56 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.215 56 G C 0.320 175.250 174.900 0.050 0.000 1.023 56 G CA -0.042 45.080 45.100 0.037 0.000 0.626 56 G HN 0.363 nan 8.290 nan 0.000 0.503 57 I N 2.507 123.068 120.570 -0.016 0.000 2.648 57 I HA 0.465 4.635 4.170 -0.000 0.000 0.284 57 I C 1.041 176.942 176.117 -0.361 0.000 1.153 57 I CA 0.433 61.650 61.300 -0.138 0.000 1.426 57 I CB 0.719 38.508 38.000 -0.352 0.000 1.381 57 I HN 0.204 nan 8.210 nan 0.000 0.571 58 R N 3.553 123.586 120.500 -0.778 0.000 2.888 58 R HA 0.472 4.812 4.340 -0.000 0.000 0.266 58 R C 0.854 176.835 176.300 -0.531 0.000 1.020 58 R CA -0.942 54.749 56.100 -0.681 0.000 0.963 58 R CB 1.846 31.719 30.300 -0.712 0.000 1.197 58 R HN 0.343 nan 8.270 nan 0.000 0.481 59 V N 1.107 120.836 119.914 -0.309 0.000 2.220 59 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 59 V C 2.038 178.075 176.094 -0.096 0.000 1.053 59 V CA 2.633 64.833 62.300 -0.167 0.000 1.019 59 V CB -0.729 31.036 31.823 -0.096 0.000 0.646 59 V HN 1.097 nan 8.190 nan 0.000 0.455 60 G N -1.142 107.621 108.800 -0.062 0.000 2.653 60 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.212 60 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.212 60 G C 0.434 175.425 174.900 0.152 0.000 1.138 60 G CA -0.016 45.101 45.100 0.027 0.000 0.782 60 G HN 0.696 nan 8.290 nan 0.000 0.535 61 H N 0.092 119.169 119.070 0.012 0.000 2.732 61 H HA 0.400 4.956 4.556 -0.000 0.000 0.351 61 H C 0.412 175.835 175.328 0.159 0.000 1.090 61 H CA -0.310 55.785 56.048 0.078 0.000 1.431 61 H CB 1.101 30.910 29.762 0.078 0.000 1.447 61 H HN 0.246 nan 8.280 nan 0.000 0.582 62 A N 3.150 126.125 122.820 0.259 0.000 2.306 62 A HA 0.371 4.691 4.320 -0.000 0.000 0.330 62 A C -0.208 177.479 177.584 0.172 0.000 1.146 62 A CA -0.750 51.403 52.037 0.193 0.000 0.827 62 A CB 0.901 19.957 19.000 0.094 0.000 1.178 62 A HN 0.505 nan 8.150 nan 0.000 0.490 63 V N 2.846 122.798 119.914 0.064 0.000 2.479 63 V HA 0.048 4.168 4.120 -0.000 0.000 0.281 63 V C 0.927 176.941 176.094 -0.133 0.000 1.031 63 V CA 0.516 62.711 62.300 -0.175 0.000 1.038 63 V CB 0.312 32.020 31.823 -0.191 0.000 0.981 63 V HN 0.811 nan 8.190 nan 0.000 0.478 64 L N 4.074 125.194 121.223 -0.173 0.000 2.470 64 L HA 0.582 4.922 4.340 -0.000 0.000 0.219 64 L C 0.802 177.603 176.870 -0.115 0.000 1.071 64 L CA 0.656 55.433 54.840 -0.105 0.000 0.850 64 L CB 0.160 42.174 42.059 -0.075 0.000 1.040 64 L HN 0.735 nan 8.230 nan 0.000 0.475 65 A N 0.294 123.015 122.820 -0.164 0.000 2.594 65 A HA 0.706 5.025 4.320 -0.000 0.000 0.296 65 A C -1.469 176.011 177.584 -0.173 0.000 1.061 65 A CA -0.359 51.593 52.037 -0.142 0.000 0.689 65 A CB 1.192 20.134 19.000 -0.097 0.000 1.280 65 A HN 0.020 nan 8.150 nan 0.000 0.406 66 I N 2.088 122.562 120.570 -0.161 0.000 2.418 66 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 66 I C 0.063 176.108 176.117 -0.120 0.000 1.008 66 I CA -0.609 60.595 61.300 -0.161 0.000 1.104 66 I CB 1.588 39.447 38.000 -0.235 0.000 1.264 66 I HN 0.714 nan 8.210 nan 0.000 0.438 67 N N 4.871 123.534 118.700 -0.061 0.000 2.741 67 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 67 N C 0.901 176.391 175.510 -0.034 0.000 1.115 67 N CA 1.329 54.361 53.050 -0.030 0.000 0.724 67 N CB -0.844 37.625 38.487 -0.030 0.000 1.090 67 N HN 1.196 nan 8.380 nan 0.000 0.558 68 G N -1.707 107.069 108.800 -0.040 0.000 2.195 68 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.246 68 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.246 68 G C 0.025 174.896 174.900 -0.049 0.000 0.984 68 G CA 0.590 45.669 45.100 -0.035 0.000 0.633 68 G HN 0.294 nan 8.290 nan 0.000 0.525 69 M N 2.803 122.361 119.600 -0.070 0.000 2.084 69 M HA 0.358 4.838 4.480 -0.000 0.000 0.351 69 M C -0.135 176.114 176.300 -0.084 0.000 1.240 69 M CA -0.518 54.735 55.300 -0.077 0.000 1.083 69 M CB 0.895 33.435 32.600 -0.099 0.000 1.593 69 M HN 0.070 nan 8.290 nan 0.000 0.463 70 D N 2.851 123.212 120.400 -0.065 0.000 2.472 70 D HA 0.025 4.665 4.640 -0.000 0.000 0.248 70 D C -0.076 176.185 176.300 -0.064 0.000 1.174 70 D CA 0.250 54.213 54.000 -0.062 0.000 0.883 70 D CB 0.791 41.565 40.800 -0.044 0.000 1.149 70 D HN 0.258 nan 8.370 nan 0.000 0.488 71 V N 3.200 123.071 119.914 -0.072 0.000 3.051 71 V HA -0.071 4.049 4.120 -0.000 0.000 0.306 71 V C 0.857 176.937 176.094 -0.023 0.000 1.083 71 V CA -0.153 62.111 62.300 -0.060 0.000 1.104 71 V CB 1.116 32.893 31.823 -0.077 0.000 1.027 71 V HN 0.494 nan 8.190 nan 0.000 0.483 72 N N 2.405 121.112 118.700 0.011 0.000 2.936 72 N HA 0.472 5.212 4.740 -0.000 0.000 0.243 72 N C 0.329 175.895 175.510 0.092 0.000 1.149 72 N CA 0.822 53.897 53.050 0.042 0.000 0.914 72 N CB 0.484 38.997 38.487 0.044 0.000 1.179 72 N HN 0.979 nan 8.380 nan 0.000 0.502 73 G N 3.233 112.068 108.800 0.058 0.000 2.565 73 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.295 73 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.295 73 G C 0.719 175.645 174.900 0.043 0.000 1.165 73 G CA 0.508 45.650 45.100 0.069 0.000 0.977 73 G HN 0.740 nan 8.290 nan 0.000 0.546 74 R N 0.240 120.760 120.500 0.033 0.000 2.310 74 R HA 0.402 4.742 4.340 -0.000 0.000 0.202 74 R C 0.191 176.285 176.300 -0.343 0.000 0.933 74 R CA 0.282 56.291 56.100 -0.151 0.000 1.054 74 R CB -0.049 30.113 30.300 -0.230 0.000 0.985 74 R HN 0.491 nan 8.270 nan 0.000 0.489 75 Y N 0.099 120.388 120.300 -0.017 0.000 2.567 75 Y HA 0.366 4.916 4.550 -0.000 0.000 0.333 75 Y C 0.570 176.435 175.900 -0.058 0.000 1.106 75 Y CA -0.991 57.093 58.100 -0.028 0.000 1.157 75 Y CB 1.685 40.132 38.460 -0.022 0.000 1.277 75 Y HN -0.196 nan 8.280 nan 0.000 0.490 76 T N 0.598 115.203 114.554 0.085 0.000 2.899 76 T HA 0.304 4.654 4.350 -0.000 0.000 0.284 76 T C 1.155 175.840 174.700 -0.026 0.000 1.004 76 T CA 0.072 62.144 62.100 -0.046 0.000 1.043 76 T CB 1.233 70.008 68.868 -0.154 0.000 1.013 76 T HN 0.824 nan 8.240 nan 0.000 0.518 77 A N 0.941 123.718 122.820 -0.071 0.000 2.076 77 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 77 A C 1.830 179.385 177.584 -0.048 0.000 1.160 77 A CA 1.825 53.830 52.037 -0.054 0.000 0.653 77 A CB -0.534 18.425 19.000 -0.068 0.000 0.801 77 A HN 0.861 nan 8.150 nan 0.000 0.455 78 D N -2.585 117.779 120.400 -0.060 0.000 2.349 78 D HA 0.267 4.906 4.640 -0.000 0.000 0.215 78 D C 1.296 177.591 176.300 -0.010 0.000 1.016 78 D CA 1.300 55.275 54.000 -0.041 0.000 0.870 78 D CB 0.022 40.784 40.800 -0.064 0.000 0.917 78 D HN 0.490 nan 8.370 nan 0.000 0.524 79 G N 0.203 109.010 108.800 0.011 0.000 2.234 79 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.235 79 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.235 79 G C 0.350 175.331 174.900 0.134 0.000 0.997 79 G CA 0.128 45.249 45.100 0.034 0.000 0.623 79 G HN 0.390 nan 8.290 nan 0.000 0.514 80 K N 1.378 121.849 120.400 0.118 0.000 2.154 80 K HA 0.489 4.809 4.320 -0.000 0.000 0.264 80 K C 0.305 177.003 176.600 0.162 0.000 1.008 80 K CA -0.311 56.069 56.287 0.155 0.000 0.937 80 K CB 0.748 33.328 32.500 0.135 0.000 1.002 80 K HN 0.344 nan 8.250 nan 0.000 0.469 81 E N 1.834 122.102 120.200 0.113 0.000 2.328 81 E HA -0.062 4.288 4.350 -0.000 0.000 0.265 81 E C 0.924 177.503 176.600 -0.035 0.000 1.057 81 E CA -0.277 56.068 56.400 -0.093 0.000 0.916 81 E CB 0.698 30.312 29.700 -0.143 0.000 0.993 81 E HN 0.334 nan 8.360 nan 0.000 0.446 82 V N 4.680 124.543 119.914 -0.085 0.000 2.236 82 V HA -0.368 3.752 4.120 -0.000 0.000 0.255 82 V C 2.105 178.226 176.094 0.044 0.000 1.068 82 V CA 1.909 64.195 62.300 -0.024 0.000 1.044 82 V CB -0.504 31.278 31.823 -0.068 0.000 0.653 82 V HN 0.733 nan 8.190 nan 0.000 0.448 83 L N -0.792 120.433 121.223 0.003 0.000 2.191 83 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 83 L C 2.523 179.432 176.870 0.064 0.000 1.103 83 L CA 1.486 56.349 54.840 0.038 0.000 0.769 83 L CB -0.585 41.480 42.059 0.011 0.000 0.908 83 L HN 0.460 nan 8.230 nan 0.000 0.438 84 E N -0.813 119.420 120.200 0.055 0.000 2.072 84 E HA -0.230 4.120 4.350 -0.000 0.000 0.190 84 E C 2.012 178.666 176.600 0.090 0.000 0.982 84 E CA 1.013 57.451 56.400 0.064 0.000 0.803 84 E CB -0.090 29.642 29.700 0.053 0.000 0.755 84 E HN 0.407 nan 8.360 nan 0.000 0.453 85 Y N 1.332 121.633 120.300 0.001 0.000 2.181 85 Y HA -0.171 4.378 4.550 -0.000 0.000 0.288 85 Y C 1.851 177.762 175.900 0.017 0.000 1.146 85 Y CA 1.352 59.448 58.100 -0.006 0.000 1.164 85 Y CB -0.001 38.437 38.460 -0.036 0.000 0.982 85 Y HN -0.043 nan 8.280 nan 0.000 0.515 86 L N -0.765 120.562 121.223 0.172 0.000 2.465 86 L HA -0.028 4.312 4.340 -0.000 0.000 0.224 86 L C 2.255 179.307 176.870 0.303 0.000 1.145 86 L CA 0.828 55.792 54.840 0.206 0.000 0.834 86 L CB -0.703 41.474 42.059 0.196 0.000 0.944 86 L HN 0.370 nan 8.230 nan 0.000 0.451 87 G N -0.811 108.092 108.800 0.171 0.000 2.939 87 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.210 87 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.210 87 G C 0.454 175.389 174.900 0.058 0.000 1.160 87 G CA -0.180 45.019 45.100 0.165 0.000 0.770 87 G HN 0.216 nan 8.290 nan 0.000 0.543 88 N N 1.007 119.701 118.700 -0.011 0.000 2.485 88 N HA 0.264 5.004 4.740 -0.000 0.000 0.243 88 N C -1.188 174.225 175.510 -0.161 0.000 0.987 88 N CA -2.522 50.444 53.050 -0.140 0.000 0.940 88 N CB 2.231 40.614 38.487 -0.172 0.000 1.122 88 N HN -0.125 nan 8.380 nan 0.000 0.509 89 P HA -0.132 nan 4.420 nan 0.000 0.221 89 P C 0.644 177.884 177.300 -0.101 0.000 1.145 89 P CA 0.786 63.555 63.100 -0.552 0.000 0.795 89 P CB 0.221 31.324 31.700 -0.995 0.000 0.775 90 A N -0.060 122.691 122.820 -0.114 0.000 2.168 90 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 90 A C 1.901 179.454 177.584 -0.052 0.000 1.152 90 A CA 0.836 52.837 52.037 -0.061 0.000 0.716 90 A CB -0.950 18.005 19.000 -0.076 0.000 0.794 90 A HN 0.132 nan 8.150 nan 0.000 0.465 91 N N -0.950 117.681 118.700 -0.114 0.000 2.398 91 N HA 0.079 4.818 4.740 -0.000 0.000 0.188 91 N C -0.829 174.552 175.510 -0.216 0.000 1.122 91 N CA 0.364 53.245 53.050 -0.283 0.000 0.866 91 N CB 0.011 37.976 38.487 -0.870 0.000 0.970 91 N HN 0.519 nan 8.380 nan 0.000 0.462 92 Y N 0.911 121.190 120.300 -0.034 0.000 2.453 92 Y HA 0.408 4.958 4.550 -0.000 0.000 0.326 92 Y C -1.601 174.336 175.900 0.062 0.000 1.186 92 Y CA -2.217 55.921 58.100 0.063 0.000 1.200 92 Y CB 0.050 38.586 38.460 0.127 0.000 1.247 92 Y HN -0.082 nan 8.280 nan 0.000 0.482 93 P HA 0.257 nan 4.420 nan 0.000 0.272 93 P C -1.369 175.997 177.300 0.110 0.000 1.223 93 P CA -0.347 62.906 63.100 0.256 0.000 0.784 93 P CB 0.893 32.704 31.700 0.184 0.000 0.923 94 V N 0.969 120.945 119.914 0.103 0.000 2.760 94 V HA 0.475 4.595 4.120 -0.000 0.000 0.309 94 V C -0.667 175.527 176.094 0.167 0.000 1.077 94 V CA -0.552 61.760 62.300 0.019 0.000 0.910 94 V CB 2.123 33.797 31.823 -0.247 0.000 1.008 94 V HN 0.638 nan 8.190 nan 0.000 0.424 95 S N 7.177 122.946 115.700 0.116 0.000 2.457 95 S HA 0.716 5.186 4.470 -0.000 0.000 0.289 95 S C -0.703 173.956 174.600 0.099 0.000 1.163 95 S CA -0.497 57.790 58.200 0.145 0.000 1.078 95 S CB 0.188 63.434 63.200 0.076 0.000 0.987 95 S HN 0.566 nan 8.310 nan 0.000 0.482 96 I N 4.405 125.085 120.570 0.183 0.000 2.545 96 I HA 0.523 4.693 4.170 -0.000 0.000 0.292 96 I C 0.085 176.119 176.117 -0.138 0.000 1.040 96 I CA -0.834 60.418 61.300 -0.080 0.000 1.068 96 I CB 2.070 39.897 38.000 -0.288 0.000 1.251 96 I HN 0.507 nan 8.210 nan 0.000 0.424 97 R N 5.326 125.642 120.500 -0.307 0.000 2.387 97 R HA 0.638 4.977 4.340 -0.000 0.000 0.314 97 R C -1.799 174.318 176.300 -0.305 0.000 0.958 97 R CA -0.432 55.566 56.100 -0.170 0.000 0.846 97 R CB 1.066 31.322 30.300 -0.074 0.000 1.147 97 R HN 0.417 nan 8.270 nan 0.000 0.447 98 F N 1.407 121.394 119.950 0.061 0.000 2.538 98 F HA 0.767 5.294 4.527 -0.000 0.000 0.325 98 F C 0.782 176.517 175.800 -0.109 0.000 1.066 98 F CA -0.687 57.334 58.000 0.034 0.000 0.946 98 F CB 2.563 41.658 39.000 0.159 0.000 1.199 98 F HN 0.628 nan 8.300 nan 0.000 0.473 99 G N 0.678 109.436 108.800 -0.070 0.000 2.632 99 G HA2 0.393 4.352 3.960 -0.000 0.000 0.292 99 G HA3 0.393 4.352 3.960 -0.000 0.000 0.292 99 G C -1.706 172.962 174.900 -0.386 0.000 1.465 99 G CA -1.302 43.563 45.100 -0.391 0.000 0.824 99 G HN 0.528 nan 8.290 nan 0.000 0.509 100 R N 1.843 122.102 120.500 -0.401 0.000 2.488 100 R HA 0.110 4.450 4.340 -0.000 0.000 0.317 100 R C -1.691 174.586 176.300 -0.039 0.000 0.941 100 R CA -0.538 55.495 56.100 -0.112 0.000 1.076 100 R CB 0.169 30.443 30.300 -0.044 0.000 0.917 100 R HN 0.381 nan 8.270 nan 0.000 0.407 101 P HA -0.033 nan 4.420 nan 0.000 0.269 101 P C -0.885 176.426 177.300 0.019 0.000 1.211 101 P CA 0.045 63.154 63.100 0.016 0.000 0.781 101 P CB 0.624 32.345 31.700 0.035 0.000 0.877 102 R N 0.979 121.489 120.500 0.015 0.000 2.265 102 R HA 0.432 4.772 4.340 -0.000 0.000 0.319 102 R C -0.074 176.235 176.300 0.015 0.000 1.006 102 R CA -0.717 55.391 56.100 0.013 0.000 0.880 102 R CB 0.070 30.367 30.300 -0.006 0.000 1.077 102 R HN 0.405 nan 8.270 nan 0.000 0.454 103 L N 2.372 123.608 121.223 0.021 0.000 2.540 103 L HA 0.020 4.360 4.340 -0.000 0.000 0.276 103 L C 0.508 177.386 176.870 0.014 0.000 1.212 103 L CA 0.537 55.395 54.840 0.028 0.000 0.893 103 L CB 0.207 42.295 42.059 0.048 0.000 1.138 103 L HN 0.643 nan 8.230 nan 0.000 0.491 104 T N 1.716 116.283 114.554 0.022 0.000 2.828 104 T HA 0.035 4.385 4.350 -0.000 0.000 0.290 104 T C 1.354 176.059 174.700 0.009 0.000 1.019 104 T CA -0.500 61.607 62.100 0.012 0.000 1.031 104 T CB 1.593 70.474 68.868 0.022 0.000 1.001 104 T HN 0.712 nan 8.240 nan 0.000 0.531 105 S N 1.565 117.262 115.700 -0.006 0.000 2.365 105 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 105 S C 2.034 176.640 174.600 0.010 0.000 1.039 105 S CA 1.591 59.784 58.200 -0.012 0.000 1.033 105 S CB -0.468 62.719 63.200 -0.022 0.000 0.887 105 S HN 0.648 nan 8.310 nan 0.000 0.447 106 N N 0.549 119.260 118.700 0.018 0.000 2.120 106 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 106 N C 1.787 177.324 175.510 0.045 0.000 1.024 106 N CA 1.195 54.262 53.050 0.029 0.000 0.852 106 N CB -0.143 38.361 38.487 0.027 0.000 1.003 106 N HN 0.505 nan 8.380 nan 0.000 0.424 107 E N 1.111 121.340 120.200 0.048 0.000 2.118 107 E HA -0.195 4.154 4.350 -0.000 0.000 0.195 107 E C 1.735 178.386 176.600 0.084 0.000 0.992 107 E CA 1.033 57.471 56.400 0.063 0.000 0.804 107 E CB 0.032 29.767 29.700 0.059 0.000 0.741 107 E HN 0.354 nan 8.360 nan 0.000 0.458 108 K N 0.543 120.998 120.400 0.091 0.000 2.057 108 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 108 K C 2.256 178.954 176.600 0.163 0.000 1.049 108 K CA 0.930 57.313 56.287 0.162 0.000 0.931 108 K CB -0.151 32.409 32.500 0.101 0.000 0.714 108 K HN 0.131 nan 8.250 nan 0.000 0.440 109 L N 0.842 122.122 121.223 0.096 0.000 2.017 109 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 109 L C 2.765 179.690 176.870 0.092 0.000 1.073 109 L CA 1.182 56.073 54.840 0.084 0.000 0.745 109 L CB -0.468 41.621 42.059 0.050 0.000 0.894 109 L HN 0.312 nan 8.230 nan 0.000 0.432 110 M N 0.250 119.899 119.600 0.083 0.000 2.065 110 M HA -0.246 4.234 4.480 -0.000 0.000 0.259 110 M C 2.360 178.719 176.300 0.099 0.000 1.071 110 M CA 1.982 57.331 55.300 0.081 0.000 1.109 110 M CB -0.174 32.468 32.600 0.071 0.000 1.313 110 M HN 0.159 nan 8.290 nan 0.000 0.408 111 L N 0.549 121.832 121.223 0.099 0.000 2.081 111 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 111 L C 2.815 179.755 176.870 0.117 0.000 1.080 111 L CA 1.368 56.260 54.840 0.087 0.000 0.754 111 L CB -1.125 40.959 42.059 0.041 0.000 0.893 111 L HN 0.482 nan 8.230 nan 0.000 0.433 112 A N -0.868 122.040 122.820 0.148 0.000 1.930 112 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 112 A C 2.505 180.219 177.584 0.216 0.000 1.175 112 A CA 1.982 54.136 52.037 0.195 0.000 0.627 112 A CB -0.475 18.661 19.000 0.227 0.000 0.815 112 A HN 0.378 nan 8.150 nan 0.000 0.443 113 S N -0.650 115.145 115.700 0.158 0.000 2.387 113 S HA -0.069 4.401 4.470 -0.000 0.000 0.226 113 S C 2.011 176.722 174.600 0.185 0.000 1.026 113 S CA 1.431 59.719 58.200 0.147 0.000 0.972 113 S CB -0.346 62.907 63.200 0.088 0.000 0.814 113 S HN 0.557 nan 8.310 nan 0.000 0.477 114 M N 0.101 119.796 119.600 0.159 0.000 2.108 114 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 114 M C 1.945 178.343 176.300 0.163 0.000 1.066 114 M CA 1.557 56.942 55.300 0.141 0.000 1.107 114 M CB -0.344 32.331 32.600 0.125 0.000 1.356 114 M HN 0.349 nan 8.290 nan 0.000 0.406 115 F N 0.010 120.006 119.950 0.077 0.000 2.234 115 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 115 F C 2.291 178.160 175.800 0.115 0.000 1.087 115 F CA 2.031 60.078 58.000 0.079 0.000 1.340 115 F CB -0.581 38.443 39.000 0.041 0.000 1.031 115 F HN 0.225 nan 8.300 nan 0.000 0.500 116 H N 0.017 119.074 119.070 -0.021 0.000 2.289 116 H HA -0.179 4.377 4.556 -0.000 0.000 0.296 116 H C 2.429 177.705 175.328 -0.086 0.000 1.091 116 H CA 2.680 58.673 56.048 -0.091 0.000 1.274 116 H CB -0.591 29.167 29.762 -0.007 0.000 1.364 116 H HN 0.281 nan 8.280 nan 0.000 0.490 117 S N -0.204 115.397 115.700 -0.165 0.000 2.383 117 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 117 S C 2.213 176.709 174.600 -0.173 0.000 1.026 117 S CA 1.069 59.163 58.200 -0.178 0.000 0.981 117 S CB -0.573 62.615 63.200 -0.019 0.000 0.818 117 S HN 0.257 nan 8.310 nan 0.000 0.472 118 L N 0.938 122.067 121.223 -0.155 0.000 2.012 118 L HA 0.051 4.391 4.340 -0.000 0.000 0.210 118 L C 2.255 178.978 176.870 -0.245 0.000 1.073 118 L CA 1.527 56.271 54.840 -0.160 0.000 0.748 118 L CB -1.488 40.507 42.059 -0.107 0.000 0.891 118 L HN 0.384 nan 8.230 nan 0.000 0.431 119 F N 0.036 119.632 119.950 -0.589 0.000 2.069 119 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 119 F C 2.348 177.943 175.800 -0.340 0.000 1.113 119 F CA 1.729 59.395 58.000 -0.556 0.000 1.214 119 F CB -0.434 38.128 39.000 -0.729 0.000 0.978 119 F HN 0.073 nan 8.300 nan 0.000 0.474 120 A N 0.815 123.534 122.820 -0.168 0.000 1.865 120 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 120 A C 2.298 179.758 177.584 -0.206 0.000 1.191 120 A CA 2.071 53.998 52.037 -0.184 0.000 0.623 120 A CB -1.314 17.582 19.000 -0.174 0.000 0.826 120 A HN 0.511 nan 8.150 nan 0.000 0.444 121 I N -0.177 120.287 120.570 -0.176 0.000 2.151 121 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 121 I C 2.697 178.718 176.117 -0.161 0.000 1.080 121 I CA 1.294 62.511 61.300 -0.138 0.000 1.339 121 I CB -0.865 37.072 38.000 -0.105 0.000 1.039 121 I HN 0.417 nan 8.210 nan 0.000 0.409 122 G N -0.442 108.232 108.800 -0.210 0.000 2.485 122 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.221 122 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.221 122 G C 1.773 176.533 174.900 -0.235 0.000 1.115 122 G CA 1.247 46.218 45.100 -0.215 0.000 0.751 122 G HN 0.407 nan 8.290 nan 0.000 0.567 123 S N -0.706 114.820 115.700 -0.290 0.000 2.388 123 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 123 S C 2.280 176.788 174.600 -0.154 0.000 1.034 123 S CA 1.439 59.489 58.200 -0.249 0.000 0.963 123 S CB -0.279 62.741 63.200 -0.300 0.000 0.827 123 S HN 0.529 nan 8.310 nan 0.000 0.481 124 Q N 0.201 119.920 119.800 -0.135 0.000 2.084 124 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 124 Q C 1.634 177.587 176.000 -0.078 0.000 0.978 124 Q CA 1.327 57.075 55.803 -0.091 0.000 0.844 124 Q CB -0.157 28.533 28.738 -0.081 0.000 0.898 124 Q HN 0.526 nan 8.270 nan 0.000 0.426 125 L N 1.109 122.281 121.223 -0.085 0.000 2.627 125 L HA 0.105 4.445 4.340 -0.000 0.000 0.233 125 L C 0.879 177.708 176.870 -0.068 0.000 1.144 125 L CA -0.434 54.365 54.840 -0.068 0.000 0.892 125 L CB 0.065 42.086 42.059 -0.065 0.000 1.039 125 L HN 0.055 nan 8.230 nan 0.000 0.442 126 S N 1.324 116.976 115.700 -0.079 0.000 2.533 126 S HA 0.111 4.581 4.470 -0.000 0.000 0.282 126 S C -0.680 173.888 174.600 -0.053 0.000 1.304 126 S CA -1.129 57.028 58.200 -0.073 0.000 1.063 126 S CB 0.755 63.903 63.200 -0.087 0.000 0.881 126 S HN 0.145 nan 8.310 nan 0.000 0.493 127 P HA 0.161 nan 4.420 nan 0.000 0.236 127 P C -0.263 177.018 177.300 -0.031 0.000 1.177 127 P CA 0.481 63.561 63.100 -0.034 0.000 0.773 127 P CB 0.271 31.953 31.700 -0.030 0.000 0.878 128 E N 0.504 120.683 120.200 -0.035 0.000 2.195 128 E HA 0.282 4.631 4.350 -0.000 0.000 0.271 128 E C -0.090 176.490 176.600 -0.034 0.000 0.923 128 E CA -0.654 55.728 56.400 -0.030 0.000 0.790 128 E CB 1.826 31.509 29.700 -0.028 0.000 1.155 128 E HN 0.160 nan 8.360 nan 0.000 0.402 129 Q N -0.493 119.291 119.800 -0.027 0.000 2.443 129 Q HA 0.373 4.713 4.340 -0.000 0.000 0.232 129 Q C 0.620 176.603 176.000 -0.027 0.000 1.026 129 Q CA 0.456 56.243 55.803 -0.027 0.000 0.924 129 Q CB 0.513 29.239 28.738 -0.019 0.000 1.256 129 Q HN 0.818 nan 8.270 nan 0.000 0.519 130 G N 0.981 109.765 108.800 -0.027 0.000 2.366 130 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.299 130 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.299 130 G C -0.158 174.721 174.900 -0.034 0.000 1.020 130 G CA 0.601 45.686 45.100 -0.025 0.000 1.026 130 G HN 0.402 nan 8.290 nan 0.000 0.512 131 S N -0.590 115.079 115.700 -0.052 0.000 2.489 131 S HA 0.788 5.258 4.470 -0.000 0.000 0.291 131 S C 0.902 175.441 174.600 -0.103 0.000 1.151 131 S CA 0.449 58.605 58.200 -0.072 0.000 1.082 131 S CB 1.135 64.284 63.200 -0.084 0.000 1.019 131 S HN 1.498 nan 8.310 nan 0.000 0.492 132 S N 3.837 119.470 115.700 -0.111 0.000 2.652 132 S HA 0.696 5.166 4.470 -0.000 0.000 0.267 132 S C 0.902 175.279 174.600 -0.373 0.000 1.201 132 S CA -0.327 57.782 58.200 -0.152 0.000 0.996 132 S CB 0.083 63.242 63.200 -0.069 0.000 1.054 132 S HN 0.953 nan 8.310 nan 0.000 0.561 133 G N -0.696 107.636 108.800 -0.780 0.000 2.516 133 G HA2 0.465 4.425 3.960 -0.000 0.000 0.276 133 G HA3 0.465 4.425 3.960 -0.000 0.000 0.276 133 G C -0.122 174.194 174.900 -0.974 0.000 1.390 133 G CA -1.206 42.861 45.100 -1.722 0.000 1.050 133 G HN 0.779 nan 8.290 nan 0.000 0.519 134 I N 0.512 120.606 120.570 -0.793 0.000 2.662 134 I HA -0.001 4.169 4.170 -0.000 0.000 0.285 134 I C 1.089 177.347 176.117 0.234 0.000 1.161 134 I CA 0.543 61.787 61.300 -0.094 0.000 1.415 134 I CB 0.843 38.890 38.000 0.078 0.000 1.385 134 I HN 0.670 nan 8.210 nan 0.000 0.552 135 E N 5.241 125.540 120.200 0.165 0.000 2.340 135 E HA 0.203 4.553 4.350 -0.000 0.000 0.198 135 E C 0.203 176.929 176.600 0.210 0.000 0.961 135 E CA 0.407 56.945 56.400 0.231 0.000 0.905 135 E CB 0.774 30.570 29.700 0.162 0.000 0.884 135 E HN 0.464 nan 8.360 nan 0.000 0.491 136 M N 1.616 121.297 119.600 0.134 0.000 2.238 136 M HA 0.330 4.810 4.480 -0.000 0.000 0.278 136 M C -2.178 174.133 176.300 0.017 0.000 1.040 136 M CA -0.529 54.798 55.300 0.046 0.000 0.969 136 M CB 2.045 34.669 32.600 0.041 0.000 1.694 136 M HN 0.033 nan 8.290 nan 0.000 0.472 137 L N 4.359 125.574 121.223 -0.013 0.000 2.333 137 L HA 0.601 4.941 4.340 -0.000 0.000 0.280 137 L C -0.753 176.035 176.870 -0.138 0.000 1.004 137 L CA -0.120 54.709 54.840 -0.019 0.000 0.820 137 L CB 1.541 43.650 42.059 0.083 0.000 1.247 137 L HN 0.845 nan 8.230 nan 0.000 0.416 138 E N 3.214 123.317 120.200 -0.162 0.000 2.207 138 E HA 0.553 4.903 4.350 -0.000 0.000 0.270 138 E C -1.358 175.054 176.600 -0.313 0.000 0.927 138 E CA -0.447 55.809 56.400 -0.239 0.000 0.799 138 E CB 2.129 31.746 29.700 -0.139 0.000 1.172 138 E HN 0.600 nan 8.360 nan 0.000 0.404 139 T N 1.036 115.330 114.554 -0.434 0.000 2.838 139 T HA 0.114 4.464 4.350 -0.000 0.000 0.292 139 T C -0.038 174.522 174.700 -0.233 0.000 1.113 139 T CA -0.503 61.350 62.100 -0.412 0.000 1.008 139 T CB 1.073 69.453 68.868 -0.813 0.000 1.259 139 T HN 0.671 nan 8.240 nan 0.000 0.520 140 D N -0.109 120.206 120.400 -0.142 0.000 2.317 140 D HA -0.058 4.582 4.640 -0.000 0.000 0.211 140 D C 1.533 177.823 176.300 -0.016 0.000 0.966 140 D CA 1.199 55.162 54.000 -0.063 0.000 0.876 140 D CB -0.221 40.556 40.800 -0.039 0.000 0.927 140 D HN 0.618 nan 8.370 nan 0.000 0.519 141 T N -2.768 111.786 114.554 0.001 0.000 2.985 141 T HA 0.301 4.651 4.350 -0.000 0.000 0.254 141 T C 0.426 175.306 174.700 0.301 0.000 1.021 141 T CA -0.494 61.675 62.100 0.114 0.000 0.957 141 T CB -0.191 68.740 68.868 0.105 0.000 1.047 141 T HN 0.260 nan 8.240 nan 0.000 0.511 142 F N -0.657 119.357 119.950 0.107 0.000 2.719 142 F HA 0.789 5.316 4.527 -0.000 0.000 0.309 142 F C -1.678 174.173 175.800 0.085 0.000 1.138 142 F CA -1.643 56.473 58.000 0.193 0.000 0.943 142 F CB 1.609 40.751 39.000 0.237 0.000 1.304 142 F HN -0.088 nan 8.300 nan 0.000 0.445 143 K N 2.955 123.533 120.400 0.296 0.000 2.397 143 K HA 0.683 5.003 4.320 -0.000 0.000 0.253 143 K C -2.132 174.533 176.600 0.108 0.000 0.932 143 K CA -0.883 55.413 56.287 0.014 0.000 0.795 143 K CB 2.134 34.603 32.500 -0.051 0.000 1.159 143 K HN 0.951 nan 8.250 nan 0.000 0.424 144 L N 5.416 126.631 121.223 -0.014 0.000 2.287 144 L HA 0.431 4.771 4.340 -0.000 0.000 0.287 144 L C -1.063 175.696 176.870 -0.184 0.000 1.022 144 L CA -0.557 54.293 54.840 0.016 0.000 0.814 144 L CB 0.579 42.718 42.059 0.134 0.000 1.217 144 L HN 0.751 nan 8.230 nan 0.000 0.420 145 H N 4.276 123.420 119.070 0.123 0.000 2.459 145 H HA 0.309 4.865 4.556 -0.000 0.000 0.332 145 H C -0.937 174.485 175.328 0.158 0.000 1.094 145 H CA -0.516 55.616 56.048 0.140 0.000 1.224 145 H CB 2.005 31.843 29.762 0.127 0.000 1.449 145 H HN 0.616 nan 8.280 nan 0.000 0.484 146 C N 5.078 124.571 119.300 0.322 0.000 2.498 146 C HA 0.467 4.926 4.460 -0.000 0.000 0.316 146 C C -1.144 174.056 174.990 0.350 0.000 1.209 146 C CA -0.608 58.605 59.018 0.323 0.000 1.518 146 C CB -0.143 27.850 27.740 0.422 0.000 2.147 146 C HN 0.867 nan 8.230 nan 0.000 0.483 147 Y N 4.455 124.870 120.300 0.190 0.000 2.338 147 Y HA 0.504 5.054 4.550 -0.000 0.000 0.333 147 Y C -0.276 175.621 175.900 -0.005 0.000 0.968 147 Y CA -0.133 58.054 58.100 0.146 0.000 1.123 147 Y CB 0.983 39.570 38.460 0.212 0.000 1.165 147 Y HN 0.792 nan 8.280 nan 0.000 0.452 148 Q N 4.609 124.102 119.800 -0.511 0.000 2.314 148 Q HA 0.370 4.710 4.340 -0.000 0.000 0.259 148 Q C -0.654 175.025 176.000 -0.535 0.000 0.951 148 Q CA -0.604 54.930 55.803 -0.449 0.000 0.909 148 Q CB 1.281 29.850 28.738 -0.282 0.000 1.236 148 Q HN 0.789 nan 8.270 nan 0.000 0.444 149 T N 3.631 117.976 114.554 -0.348 0.000 2.860 149 T HA 0.089 4.439 4.350 -0.000 0.000 0.299 149 T C 1.562 176.208 174.700 -0.090 0.000 1.045 149 T CA -0.208 61.788 62.100 -0.175 0.000 1.071 149 T CB 0.444 69.288 68.868 -0.039 0.000 0.985 149 T HN 0.646 nan 8.240 nan 0.000 0.537 150 L N 1.448 122.681 121.223 0.017 0.000 2.127 150 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 150 L C 2.744 179.638 176.870 0.040 0.000 1.089 150 L CA 1.380 56.243 54.840 0.037 0.000 0.757 150 L CB -0.848 41.266 42.059 0.091 0.000 0.899 150 L HN 0.827 nan 8.230 nan 0.000 0.434 151 T N -3.478 111.115 114.554 0.066 0.000 3.194 151 T HA 0.245 4.594 4.350 -0.000 0.000 0.251 151 T C 1.382 176.091 174.700 0.014 0.000 1.132 151 T CA 0.380 62.517 62.100 0.061 0.000 1.028 151 T CB 0.252 69.188 68.868 0.114 0.000 0.976 151 T HN 0.496 nan 8.240 nan 0.000 0.535 152 G N 1.354 110.132 108.800 -0.038 0.000 2.141 152 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.242 152 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.242 152 G C -0.058 174.746 174.900 -0.160 0.000 0.982 152 G CA -0.153 44.898 45.100 -0.082 0.000 0.662 152 G HN 0.551 nan 8.290 nan 0.000 0.527 153 I N 0.705 121.141 120.570 -0.223 0.000 2.474 153 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 153 I C 0.632 176.373 176.117 -0.626 0.000 1.048 153 I CA -0.154 60.905 61.300 -0.402 0.000 1.383 153 I CB 1.159 38.848 38.000 -0.517 0.000 1.412 153 I HN 0.028 nan 8.210 nan 0.000 0.531 154 K N 6.376 126.447 120.400 -0.548 0.000 2.274 154 K HA 0.494 4.814 4.320 -0.000 0.000 0.262 154 K C -1.233 175.136 176.600 -0.385 0.000 0.961 154 K CA -0.413 55.598 56.287 -0.460 0.000 0.833 154 K CB 1.556 33.918 32.500 -0.230 0.000 1.102 154 K HN 0.294 nan 8.250 nan 0.000 0.436 155 F N 2.544 122.543 119.950 0.082 0.000 2.334 155 F HA 0.252 4.779 4.527 -0.000 0.000 0.367 155 F C 0.116 175.995 175.800 0.132 0.000 1.115 155 F CA -1.156 56.913 58.000 0.116 0.000 1.116 155 F CB 1.108 40.185 39.000 0.127 0.000 1.230 155 F HN 0.007 nan 8.300 nan 0.000 0.484 156 V N 4.759 124.835 119.914 0.270 0.000 2.398 156 V HA 0.455 4.575 4.120 -0.000 0.000 0.286 156 V C -0.258 175.956 176.094 0.200 0.000 1.026 156 V CA -0.768 61.617 62.300 0.143 0.000 0.868 156 V CB 1.707 33.471 31.823 -0.098 0.000 0.982 156 V HN 0.446 nan 8.190 nan 0.000 0.443 157 V N 6.565 126.595 119.914 0.193 0.000 2.444 157 V HA 0.485 4.605 4.120 -0.000 0.000 0.294 157 V C -0.263 175.966 176.094 0.225 0.000 1.022 157 V CA -0.505 61.922 62.300 0.212 0.000 0.850 157 V CB 1.772 33.708 31.823 0.188 0.000 0.992 157 V HN 0.644 nan 8.190 nan 0.000 0.426 158 L N 4.595 125.939 121.223 0.201 0.000 2.295 158 L HA 0.939 5.279 4.340 -0.000 0.000 0.285 158 L C 0.254 177.253 176.870 0.216 0.000 1.035 158 L CA -0.157 54.816 54.840 0.221 0.000 0.806 158 L CB 1.543 43.664 42.059 0.104 0.000 1.214 158 L HN 0.800 nan 8.230 nan 0.000 0.426 159 A N 1.984 124.932 122.820 0.213 0.000 2.588 159 A HA 0.369 4.689 4.320 -0.000 0.000 0.290 159 A C -1.417 176.077 177.584 -0.150 0.000 1.136 159 A CA -0.650 51.261 52.037 -0.211 0.000 0.681 159 A CB 1.364 20.306 19.000 -0.098 0.000 1.282 159 A HN 0.653 nan 8.150 nan 0.000 0.421 160 D N 0.101 120.217 120.400 -0.473 0.000 2.488 160 D HA 0.113 4.753 4.640 -0.000 0.000 0.238 160 D C -1.468 174.869 176.300 0.062 0.000 1.138 160 D CA -0.859 53.103 54.000 -0.062 0.000 0.873 160 D CB 1.083 41.814 40.800 -0.115 0.000 1.183 160 D HN 0.062 nan 8.370 nan 0.000 0.458 161 P HA -0.142 nan 4.420 nan 0.000 0.217 161 P C 0.936 178.273 177.300 0.062 0.000 1.148 161 P CA 1.380 64.526 63.100 0.077 0.000 0.834 161 P CB 0.188 31.915 31.700 0.046 0.000 0.783 162 R N -1.386 119.133 120.500 0.031 0.000 2.246 162 R HA 0.047 4.387 4.340 -0.000 0.000 0.199 162 R C 1.062 177.360 176.300 -0.003 0.000 0.984 162 R CA 0.052 56.156 56.100 0.007 0.000 1.015 162 R CB -0.513 29.765 30.300 -0.038 0.000 0.930 162 R HN 0.202 nan 8.270 nan 0.000 0.475 163 Q N 1.658 121.449 119.800 -0.014 0.000 2.283 163 Q HA 0.100 4.440 4.340 -0.000 0.000 0.301 163 Q C -0.696 175.298 176.000 -0.009 0.000 1.063 163 Q CA 0.159 55.940 55.803 -0.036 0.000 0.952 163 Q CB 0.789 29.480 28.738 -0.077 0.000 1.166 163 Q HN 0.270 nan 8.270 nan 0.000 0.381 164 A N 2.756 125.570 122.820 -0.011 0.000 2.468 164 A HA 0.766 5.086 4.320 -0.000 0.000 0.270 164 A C 0.587 178.149 177.584 -0.036 0.000 1.217 164 A CA -0.391 51.645 52.037 -0.002 0.000 0.908 164 A CB 0.392 19.428 19.000 0.060 0.000 1.423 164 A HN 1.525 nan 8.150 nan 0.000 0.459 165 G N -0.949 107.833 108.800 -0.030 0.000 2.249 165 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.273 165 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.273 165 G C 0.447 175.297 174.900 -0.083 0.000 1.036 165 G CA 0.443 45.519 45.100 -0.041 0.000 0.824 165 G HN 0.561 nan 8.290 nan 0.000 0.504 166 I N 0.236 120.722 120.570 -0.141 0.000 2.716 166 I HA -0.000 4.170 4.170 -0.000 0.000 0.259 166 I C 2.145 178.177 176.117 -0.142 0.000 1.172 166 I CA 1.100 62.268 61.300 -0.220 0.000 1.478 166 I CB -0.619 37.043 38.000 -0.564 0.000 1.104 166 I HN 0.189 nan 8.210 nan 0.000 0.439 167 D N 0.898 121.244 120.400 -0.089 0.000 2.117 167 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 167 D C 2.193 178.465 176.300 -0.048 0.000 0.987 167 D CA 1.333 55.315 54.000 -0.031 0.000 0.829 167 D CB 0.160 40.962 40.800 0.004 0.000 0.961 167 D HN 0.205 nan 8.370 nan 0.000 0.460 168 S N 0.862 116.530 115.700 -0.053 0.000 2.383 168 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 168 S C 2.018 176.568 174.600 -0.082 0.000 1.026 168 S CA 0.150 58.315 58.200 -0.059 0.000 0.981 168 S CB -0.132 63.040 63.200 -0.047 0.000 0.818 168 S HN 0.265 nan 8.310 nan 0.000 0.472 169 L N 1.420 122.592 121.223 -0.085 0.000 1.994 169 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 169 L C 2.107 178.907 176.870 -0.117 0.000 1.071 169 L CA 1.560 56.343 54.840 -0.095 0.000 0.745 169 L CB -0.488 41.522 42.059 -0.081 0.000 0.892 169 L HN 0.348 nan 8.230 nan 0.000 0.431 170 L N -0.457 120.708 121.223 -0.097 0.000 2.012 170 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 170 L C 2.785 179.497 176.870 -0.262 0.000 1.073 170 L CA 1.619 56.388 54.840 -0.119 0.000 0.748 170 L CB -0.589 41.463 42.059 -0.011 0.000 0.891 170 L HN 0.331 nan 8.230 nan 0.000 0.431 171 R N 0.582 120.948 120.500 -0.223 0.000 2.120 171 R HA -0.220 4.120 4.340 -0.000 0.000 0.234 171 R C 2.291 178.512 176.300 -0.132 0.000 1.123 171 R CA 1.516 57.503 56.100 -0.189 0.000 0.975 171 R CB -0.020 30.215 30.300 -0.108 0.000 0.866 171 R HN 0.038 nan 8.270 nan 0.000 0.446 172 K N 0.744 121.056 120.400 -0.148 0.000 2.062 172 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 172 K C 1.776 178.250 176.600 -0.209 0.000 1.051 172 K CA 1.501 57.697 56.287 -0.151 0.000 0.941 172 K CB -0.186 32.233 32.500 -0.136 0.000 0.719 172 K HN 0.249 nan 8.250 nan 0.000 0.440 173 I N 0.135 120.535 120.570 -0.284 0.000 2.286 173 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 173 I C 1.994 177.823 176.117 -0.480 0.000 1.115 173 I CA 1.050 62.099 61.300 -0.418 0.000 1.392 173 I CB -0.372 37.342 38.000 -0.477 0.000 1.065 173 I HN 0.196 nan 8.210 nan 0.000 0.418 174 Y N 2.061 121.952 120.300 -0.682 0.000 2.128 174 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 174 Y C 2.402 178.264 175.900 -0.064 0.000 1.154 174 Y CA 1.531 59.384 58.100 -0.411 0.000 1.149 174 Y CB -0.537 37.774 38.460 -0.248 0.000 0.976 174 Y HN 0.216 nan 8.280 nan 0.000 0.505 175 E N -0.054 120.046 120.200 -0.167 0.000 2.038 175 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 175 E C 2.343 178.882 176.600 -0.102 0.000 1.000 175 E CA 1.810 58.093 56.400 -0.195 0.000 0.803 175 E CB -0.358 29.252 29.700 -0.151 0.000 0.750 175 E HN 0.492 nan 8.360 nan 0.000 0.448 176 I N 0.394 120.907 120.570 -0.094 0.000 2.151 176 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 176 I C 2.519 178.753 176.117 0.195 0.000 1.080 176 I CA 1.370 62.636 61.300 -0.057 0.000 1.339 176 I CB -0.420 37.410 38.000 -0.283 0.000 1.039 176 I HN 0.189 nan 8.210 nan 0.000 0.409 177 Y N 1.631 122.058 120.300 0.212 0.000 2.181 177 Y HA -0.269 4.281 4.550 -0.000 0.000 0.288 177 Y C 2.800 178.875 175.900 0.292 0.000 1.146 177 Y CA 1.700 60.067 58.100 0.445 0.000 1.164 177 Y CB -0.419 38.347 38.460 0.510 0.000 0.982 177 Y HN 0.040 nan 8.280 nan 0.000 0.515 178 S N 0.377 116.103 115.700 0.043 0.000 2.374 178 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 178 S C 1.505 176.020 174.600 -0.142 0.000 1.037 178 S CA 1.575 59.701 58.200 -0.124 0.000 1.024 178 S CB -0.455 62.621 63.200 -0.205 0.000 0.861 178 S HN 0.581 nan 8.310 nan 0.000 0.456 179 D N 0.466 120.825 120.400 -0.068 0.000 2.144 179 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 179 D C 1.492 177.756 176.300 -0.060 0.000 0.984 179 D CA 0.725 54.693 54.000 -0.054 0.000 0.834 179 D CB -0.356 40.437 40.800 -0.012 0.000 0.955 179 D HN 0.453 nan 8.370 nan 0.000 0.465 180 F N 1.208 121.052 119.950 -0.177 0.000 2.259 180 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 180 F C 2.090 177.686 175.800 -0.340 0.000 1.088 180 F CA 0.989 58.841 58.000 -0.247 0.000 1.358 180 F CB 0.028 38.860 39.000 -0.280 0.000 1.040 180 F HN -0.072 nan 8.300 nan 0.000 0.505 181 A N 0.417 122.936 122.820 -0.501 0.000 1.898 181 A HA 0.017 4.337 4.320 -0.000 0.000 0.214 181 A C 2.046 179.405 177.584 -0.376 0.000 1.183 181 A CA 1.226 52.962 52.037 -0.501 0.000 0.622 181 A CB -1.012 17.739 19.000 -0.415 0.000 0.824 181 A HN 0.410 nan 8.150 nan 0.000 0.444 182 L N -0.924 120.132 121.223 -0.279 0.000 2.610 182 L HA 0.034 4.374 4.340 -0.000 0.000 0.232 182 L C 2.182 178.926 176.870 -0.210 0.000 1.149 182 L CA 1.227 55.941 54.840 -0.211 0.000 0.872 182 L CB -0.109 41.862 42.059 -0.148 0.000 0.992 182 L HN 0.455 nan 8.230 nan 0.000 0.447 183 K N -0.334 119.901 120.400 -0.275 0.000 2.370 183 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 183 K C 0.472 176.892 176.600 -0.299 0.000 1.070 183 K CA 0.213 56.355 56.287 -0.240 0.000 0.998 183 K CB 0.683 33.059 32.500 -0.208 0.000 0.911 183 K HN 0.129 nan 8.250 nan 0.000 0.533 184 N N 2.183 120.598 118.700 -0.475 0.000 2.813 184 N HA 0.128 4.868 4.740 -0.000 0.000 0.282 184 N C -2.373 172.918 175.510 -0.364 0.000 1.748 184 N CA -1.029 51.747 53.050 -0.456 0.000 0.860 184 N CB 1.709 39.653 38.487 -0.905 0.000 1.204 184 N HN 0.162 nan 8.380 nan 0.000 0.490 185 P HA -0.107 nan 4.420 nan 0.000 0.216 185 P C 0.445 177.333 177.300 -0.687 0.000 1.150 185 P CA 1.229 63.966 63.100 -0.605 0.000 0.837 185 P CB 0.050 31.238 31.700 -0.854 0.000 0.786 186 F N -3.008 116.938 119.950 -0.007 0.000 2.647 186 F HA 0.260 4.787 4.527 -0.000 0.000 0.300 186 F C 1.026 176.857 175.800 0.053 0.000 1.106 186 F CA -1.144 56.867 58.000 0.018 0.000 1.313 186 F CB -0.899 38.105 39.000 0.006 0.000 1.007 186 F HN -0.208 nan 8.300 nan 0.000 0.536 187 Y N 1.502 121.811 120.300 0.015 0.000 2.597 187 Y HA 0.132 4.682 4.550 -0.000 0.000 0.336 187 Y C 1.025 176.968 175.900 0.072 0.000 1.216 187 Y CA -0.485 57.633 58.100 0.030 0.000 1.463 187 Y CB 0.588 39.016 38.460 -0.054 0.000 1.303 187 Y HN -0.002 nan 8.280 nan 0.000 0.576 188 S N 5.736 121.145 115.700 -0.486 0.000 2.544 188 S HA 0.032 4.502 4.470 -0.000 0.000 0.290 188 S C 1.188 175.705 174.600 -0.139 0.000 1.276 188 S CA -0.399 57.627 58.200 -0.289 0.000 1.075 188 S CB -0.019 62.980 63.200 -0.336 0.000 0.849 188 S HN 0.842 nan 8.310 nan 0.000 0.494 189 L N 4.195 125.416 121.223 -0.002 0.000 2.141 189 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 189 L C 2.364 179.264 176.870 0.049 0.000 1.094 189 L CA 1.483 56.367 54.840 0.074 0.000 0.763 189 L CB -0.469 41.630 42.059 0.065 0.000 0.908 189 L HN 0.816 nan 8.230 nan 0.000 0.437 190 E N -0.911 119.288 120.200 -0.001 0.000 2.489 190 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 190 E C 0.573 177.172 176.600 -0.001 0.000 1.057 190 E CA -0.079 56.319 56.400 -0.003 0.000 0.866 190 E CB 0.145 29.834 29.700 -0.017 0.000 0.916 190 E HN 0.191 nan 8.360 nan 0.000 0.500 191 M N 2.768 122.354 119.600 -0.023 0.000 2.249 191 M HA 0.275 4.755 4.480 -0.000 0.000 0.351 191 M C -2.361 174.021 176.300 0.135 0.000 1.180 191 M CA -3.146 52.149 55.300 -0.009 0.000 1.127 191 M CB 1.099 33.577 32.600 -0.203 0.000 1.546 191 M HN -0.092 nan 8.290 nan 0.000 0.461 192 P HA 0.113 nan 4.420 nan 0.000 0.271 192 P C -0.772 176.630 177.300 0.170 0.000 1.216 192 P CA 0.067 63.247 63.100 0.132 0.000 0.776 192 P CB 0.183 31.931 31.700 0.080 0.000 0.881 193 I N 3.876 124.448 120.570 0.004 0.000 2.389 193 I HA 0.125 4.295 4.170 -0.000 0.000 0.295 193 I C 1.714 177.717 176.117 -0.189 0.000 1.117 193 I CA 0.138 61.218 61.300 -0.365 0.000 1.317 193 I CB -0.087 37.369 38.000 -0.906 0.000 1.431 193 I HN 0.263 nan 8.210 nan 0.000 0.521 194 R N 3.174 123.614 120.500 -0.100 0.000 2.312 194 R HA 0.115 4.455 4.340 -0.000 0.000 0.205 194 R C 0.671 176.972 176.300 0.002 0.000 0.904 194 R CA -0.169 55.937 56.100 0.010 0.000 1.052 194 R CB 0.250 30.594 30.300 0.074 0.000 1.014 194 R HN 0.682 nan 8.270 nan 0.000 0.503 195 C N 2.220 121.470 119.300 -0.083 0.000 2.517 195 C HA -0.032 4.428 4.460 -0.000 0.000 0.403 195 C C 1.620 176.652 174.990 0.071 0.000 1.467 195 C CA -0.011 59.022 59.018 0.025 0.000 1.542 195 C CB -0.262 27.537 27.740 0.098 0.000 2.482 195 C HN 0.584 nan 8.230 nan 0.000 0.610 196 E N 2.815 123.059 120.200 0.073 0.000 2.204 196 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 196 E C 1.800 178.438 176.600 0.064 0.000 0.990 196 E CA 1.223 57.666 56.400 0.070 0.000 0.821 196 E CB 0.014 29.744 29.700 0.050 0.000 0.750 196 E HN 0.824 nan 8.360 nan 0.000 0.477 197 L N -0.103 121.161 121.223 0.069 0.000 2.056 197 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 197 L C 2.342 179.234 176.870 0.036 0.000 1.078 197 L CA 0.850 55.718 54.840 0.047 0.000 0.749 197 L CB -0.395 41.697 42.059 0.056 0.000 0.901 197 L HN 0.153 nan 8.230 nan 0.000 0.433 198 F N 1.505 121.404 119.950 -0.084 0.000 2.075 198 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 198 F C 2.259 177.947 175.800 -0.187 0.000 1.113 198 F CA 2.170 60.069 58.000 -0.167 0.000 1.218 198 F CB -0.247 38.575 39.000 -0.298 0.000 0.984 198 F HN 0.126 nan 8.300 nan 0.000 0.472 199 D N -0.392 120.034 120.400 0.044 0.000 2.106 199 D HA -0.293 4.347 4.640 -0.000 0.000 0.191 199 D C 2.281 178.552 176.300 -0.049 0.000 0.997 199 D CA 1.877 55.908 54.000 0.053 0.000 0.834 199 D CB -0.421 40.495 40.800 0.195 0.000 0.956 199 D HN 0.515 nan 8.370 nan 0.000 0.448 200 Q N -0.410 119.368 119.800 -0.037 0.000 2.050 200 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 200 Q C 1.790 177.730 176.000 -0.099 0.000 0.980 200 Q CA 1.392 57.166 55.803 -0.048 0.000 0.840 200 Q CB -0.035 28.689 28.738 -0.024 0.000 0.898 200 Q HN 0.288 nan 8.270 nan 0.000 0.424 201 N N 0.693 119.303 118.700 -0.151 0.000 2.142 201 N HA -0.145 4.594 4.740 -0.000 0.000 0.186 201 N C 1.840 177.200 175.510 -0.249 0.000 1.023 201 N CA 0.796 53.735 53.050 -0.185 0.000 0.852 201 N CB -0.330 38.039 38.487 -0.197 0.000 0.998 201 N HN 0.231 nan 8.380 nan 0.000 0.424 202 L N 1.910 122.901 121.223 -0.386 0.000 2.042 202 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 202 L C 1.986 178.746 176.870 -0.183 0.000 1.076 202 L CA 1.618 56.230 54.840 -0.380 0.000 0.749 202 L CB -0.234 41.492 42.059 -0.555 0.000 0.893 202 L HN -0.058 nan 8.230 nan 0.000 0.432 203 K N -0.120 120.207 120.400 -0.121 0.000 2.034 203 K HA -0.208 4.111 4.320 -0.000 0.000 0.214 203 K C 2.144 178.706 176.600 -0.062 0.000 1.051 203 K CA 2.060 58.312 56.287 -0.058 0.000 0.931 203 K CB -0.995 31.484 32.500 -0.035 0.000 0.715 203 K HN 0.400 nan 8.250 nan 0.000 0.446 204 L N 0.560 121.738 121.223 -0.076 0.000 2.046 204 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 204 L C 2.617 179.444 176.870 -0.073 0.000 1.077 204 L CA 1.241 56.041 54.840 -0.067 0.000 0.747 204 L CB -0.636 41.381 42.059 -0.069 0.000 0.896 204 L HN 0.142 nan 8.230 nan 0.000 0.432 205 A N 0.027 122.787 122.820 -0.099 0.000 1.933 205 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 205 A C 2.271 179.810 177.584 -0.076 0.000 1.175 205 A CA 1.371 53.349 52.037 -0.099 0.000 0.628 205 A CB -0.629 18.289 19.000 -0.137 0.000 0.814 205 A HN 0.368 nan 8.150 nan 0.000 0.444 206 L N -0.887 120.295 121.223 -0.067 0.000 2.056 206 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 206 L C 2.602 179.451 176.870 -0.035 0.000 1.078 206 L CA 1.598 56.412 54.840 -0.043 0.000 0.749 206 L CB -0.586 41.458 42.059 -0.025 0.000 0.901 206 L HN 0.482 nan 8.230 nan 0.000 0.433 207 E N -0.371 119.808 120.200 -0.034 0.000 2.051 207 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 207 E C 2.250 178.833 176.600 -0.029 0.000 0.991 207 E CA 1.407 57.791 56.400 -0.027 0.000 0.799 207 E CB -0.108 29.577 29.700 -0.026 0.000 0.748 207 E HN 0.243 nan 8.360 nan 0.000 0.449 208 V N 1.568 121.460 119.914 -0.036 0.000 2.233 208 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 208 V C 2.393 178.467 176.094 -0.033 0.000 1.050 208 V CA 2.013 64.293 62.300 -0.034 0.000 1.010 208 V CB -0.894 30.903 31.823 -0.043 0.000 0.637 208 V HN 0.349 nan 8.190 nan 0.000 0.444 209 A N -0.252 122.542 122.820 -0.042 0.000 1.940 209 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 209 A C 2.140 179.700 177.584 -0.040 0.000 1.176 209 A CA 2.102 54.112 52.037 -0.044 0.000 0.631 209 A CB -0.617 18.350 19.000 -0.055 0.000 0.814 209 A HN 0.586 nan 8.150 nan 0.000 0.446 210 E N -0.002 120.176 120.200 -0.037 0.000 2.396 210 E HA -0.124 4.226 4.350 -0.000 0.000 0.200 210 E C 1.417 178.001 176.600 -0.027 0.000 1.023 210 E CA 1.283 57.662 56.400 -0.035 0.000 0.857 210 E CB -0.114 29.572 29.700 -0.025 0.000 0.775 210 E HN 0.662 nan 8.360 nan 0.000 0.525 211 K N -1.242 119.147 120.400 -0.019 0.000 2.358 211 K HA 0.285 4.605 4.320 -0.000 0.000 0.200 211 K C 1.159 177.764 176.600 0.008 0.000 1.030 211 K CA 0.423 56.706 56.287 -0.006 0.000 1.097 211 K CB 0.929 33.427 32.500 -0.004 0.000 0.862 211 K HN 0.018 nan 8.250 nan 0.000 0.534 212 A N 1.827 124.648 122.820 0.002 0.000 2.239 212 A HA 0.217 4.537 4.320 -0.000 0.000 0.209 212 A C 0.924 178.547 177.584 0.065 0.000 1.171 212 A CA 0.813 52.864 52.037 0.022 0.000 0.768 212 A CB -0.614 18.387 19.000 0.001 0.000 0.790 212 A HN 0.388 nan 8.150 nan 0.000 0.478 213 G N -1.623 107.206 108.800 0.048 0.000 2.781 213 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.683 213 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.683 213 G C 0.167 175.041 174.900 -0.045 0.000 1.390 213 G CA 0.101 45.235 45.100 0.056 0.000 0.850 213 G HN 1.383 nan 8.290 nan 0.000 0.557 214 T N -1.179 113.215 114.554 -0.268 0.000 3.268 214 T HA 0.638 4.988 4.350 -0.000 0.000 0.258 214 T C 1.062 175.525 174.700 -0.395 0.000 0.966 214 T CA 0.342 62.269 62.100 -0.289 0.000 0.952 214 T CB -0.291 68.410 68.868 -0.278 0.000 1.132 214 T HN 0.493 nan 8.240 nan 0.000 0.536 215 F N 1.595 121.544 119.950 -0.003 0.000 2.293 215 F HA 0.668 5.195 4.527 -0.000 0.000 0.272 215 F C 1.708 177.513 175.800 0.007 0.000 1.053 215 F CA 0.522 58.523 58.000 0.003 0.000 1.152 215 F CB -0.183 38.817 39.000 0.001 0.000 1.119 215 F HN 0.597 nan 8.300 nan 0.000 0.564 216 G N 0.000 108.937 108.800 0.228 0.000 5.446 216 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 216 G CA 0.000 nan 45.100 nan 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925