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 3d85_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPAT LSVTPGDRVS LScRASQSIS DYLHWYRQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGSD FTLSINSVEP EDVGVYYcQN GHSFPFTFGS DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.001 0.000 2.045 1 D CA 0.000 54.003 54.000 0.006 0.000 0.868 1 D CB 0.000 40.809 40.800 0.016 0.000 0.688 2 I N 1.096 121.662 120.570 -0.007 0.000 2.416 2 I HA 0.227 4.394 4.170 -0.005 0.000 0.288 2 I C 0.118 176.235 176.117 -0.001 0.000 1.051 2 I CA -0.556 60.736 61.300 -0.013 0.000 1.375 2 I CB 0.841 38.821 38.000 -0.034 0.000 1.407 2 I HN 0.008 nan 8.210 nan 0.000 0.516 3 V N 7.492 127.410 119.914 0.007 0.000 2.407 3 V HA 0.308 4.425 4.120 -0.005 0.000 0.278 3 V C 0.308 176.413 176.094 0.018 0.000 1.037 3 V CA -0.580 61.732 62.300 0.020 0.000 0.900 3 V CB 1.325 33.164 31.823 0.028 0.000 0.983 3 V HN 0.556 nan 8.190 nan 0.000 0.459 4 M N 3.918 123.531 119.600 0.021 0.000 2.129 4 M HA 0.401 4.878 4.480 -0.005 0.000 0.348 4 M C -0.062 176.268 176.300 0.050 0.000 1.116 4 M CA -0.108 55.200 55.300 0.013 0.000 1.022 4 M CB 0.940 33.526 32.600 -0.024 0.000 1.599 4 M HN 0.540 nan 8.290 nan 0.000 0.449 5 T N 4.044 118.635 114.554 0.060 0.000 2.771 5 T HA 0.519 4.866 4.350 -0.005 0.000 0.281 5 T C -0.016 174.745 174.700 0.100 0.000 0.982 5 T CA -0.593 61.554 62.100 0.078 0.000 0.978 5 T CB 1.517 70.427 68.868 0.070 0.000 0.930 5 T HN 0.496 nan 8.240 nan 0.000 0.447 6 Q N 1.569 121.438 119.800 0.116 0.000 2.306 6 Q HA 0.745 5.082 4.340 -0.005 0.000 0.265 6 Q C -0.785 175.292 176.000 0.128 0.000 1.022 6 Q CA -0.913 54.979 55.803 0.148 0.000 0.853 6 Q CB 2.007 30.851 28.738 0.176 0.000 1.327 6 Q HN 0.797 nan 8.270 nan 0.000 0.449 7 S N 0.698 116.480 115.700 0.137 0.000 2.537 7 S HA 0.650 5.117 4.470 -0.005 0.000 0.270 7 S C -2.820 171.837 174.600 0.095 0.000 1.142 7 S CA -1.319 56.941 58.200 0.100 0.000 0.870 7 S CB 1.832 65.080 63.200 0.080 0.000 1.112 7 S HN 0.377 nan 8.310 nan 0.000 0.466 8 P HA 0.467 nan 4.420 nan 0.000 0.278 8 P C 0.651 177.989 177.300 0.063 0.000 1.266 8 P CA -0.586 62.548 63.100 0.057 0.000 0.807 8 P CB 0.826 32.550 31.700 0.040 0.000 1.094 9 A N 0.730 123.584 122.820 0.057 0.000 1.930 9 A HA 0.054 4.371 4.320 -0.005 0.000 0.217 9 A C 0.870 178.485 177.584 0.052 0.000 1.175 9 A CA 1.505 53.576 52.037 0.057 0.000 0.627 9 A CB -0.970 18.061 19.000 0.051 0.000 0.815 9 A HN 0.632 nan 8.150 nan 0.000 0.443 10 T N -1.014 113.568 114.554 0.047 0.000 2.903 10 T HA 0.597 4.944 4.350 -0.005 0.000 0.299 10 T C -1.545 173.179 174.700 0.041 0.000 1.093 10 T CA -0.380 61.749 62.100 0.048 0.000 1.002 10 T CB 1.799 70.696 68.868 0.048 0.000 1.127 10 T HN 0.116 nan 8.240 nan 0.000 0.488 11 L N 1.716 122.964 121.223 0.041 0.000 2.464 11 L HA 0.737 5.073 4.340 -0.005 0.000 0.266 11 L C -0.818 176.075 176.870 0.038 0.000 0.965 11 L CA -0.315 54.539 54.840 0.024 0.000 0.833 11 L CB 2.304 44.360 42.059 -0.005 0.000 1.296 11 L HN 0.688 nan 8.230 nan 0.000 0.405 12 S N 3.606 119.329 115.700 0.039 0.000 2.552 12 S HA 0.890 5.357 4.470 -0.005 0.000 0.314 12 S C -1.005 173.614 174.600 0.032 0.000 1.099 12 S CA -0.374 57.861 58.200 0.058 0.000 1.070 12 S CB 0.809 64.057 63.200 0.080 0.000 0.998 12 S HN 0.683 nan 8.310 nan 0.000 0.474 13 V N 2.296 122.222 119.914 0.019 0.000 2.962 13 V HA 0.744 4.861 4.120 -0.005 0.000 0.313 13 V C -0.188 175.895 176.094 -0.018 0.000 1.099 13 V CA -0.827 61.467 62.300 -0.009 0.000 0.971 13 V CB 1.457 33.258 31.823 -0.036 0.000 1.028 13 V HN 0.661 nan 8.190 nan 0.000 0.430 14 T N 4.192 118.730 114.554 -0.027 0.000 2.806 14 T HA 0.512 4.859 4.350 -0.005 0.000 0.290 14 T C -2.590 172.080 174.700 -0.050 0.000 0.966 14 T CA -0.860 61.217 62.100 -0.038 0.000 1.060 14 T CB 1.177 70.028 68.868 -0.030 0.000 0.927 14 T HN 0.708 nan 8.240 nan 0.000 0.485 15 P HA 0.260 nan 4.420 nan 0.000 0.267 15 P C 1.106 178.372 177.300 -0.057 0.000 1.200 15 P CA 0.690 63.754 63.100 -0.060 0.000 0.772 15 P CB 0.368 32.032 31.700 -0.060 0.000 0.855 16 G N 1.278 110.040 108.800 -0.064 0.000 2.258 16 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.233 16 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.233 16 G C 0.022 174.882 174.900 -0.067 0.000 1.006 16 G CA -0.129 44.934 45.100 -0.061 0.000 0.620 16 G HN 0.528 nan 8.290 nan 0.000 0.511 17 D N 0.258 120.618 120.400 -0.067 0.000 2.360 17 D HA 0.533 5.170 4.640 -0.005 0.000 0.242 17 D C 0.842 177.087 176.300 -0.092 0.000 1.184 17 D CA -0.114 53.845 54.000 -0.069 0.000 0.930 17 D CB 0.574 41.339 40.800 -0.059 0.000 1.161 17 D HN 0.542 nan 8.370 nan 0.000 0.447 18 R N 0.390 120.837 120.500 -0.089 0.000 2.404 18 R HA 0.579 4.915 4.340 -0.005 0.000 0.291 18 R C -1.447 174.786 176.300 -0.113 0.000 1.025 18 R CA -0.518 55.517 56.100 -0.109 0.000 0.991 18 R CB 0.665 30.911 30.300 -0.090 0.000 1.053 18 R HN 0.195 nan 8.270 nan 0.000 0.479 19 V N 2.421 122.247 119.914 -0.147 0.000 2.789 19 V HA 0.435 4.551 4.120 -0.005 0.000 0.311 19 V C -0.841 175.154 176.094 -0.164 0.000 1.073 19 V CA -0.680 61.529 62.300 -0.152 0.000 0.921 19 V CB 2.385 34.091 31.823 -0.196 0.000 1.009 19 V HN 0.844 nan 8.190 nan 0.000 0.426 20 S N 4.319 119.939 115.700 -0.133 0.000 2.605 20 S HA 0.730 5.197 4.470 -0.005 0.000 0.308 20 S C -0.934 173.601 174.600 -0.109 0.000 1.113 20 S CA -0.465 57.662 58.200 -0.122 0.000 1.049 20 S CB 0.930 64.089 63.200 -0.068 0.000 1.001 20 S HN 0.505 nan 8.310 nan 0.000 0.480 21 L N 2.850 123.984 121.223 -0.148 0.000 2.346 21 L HA 0.600 4.937 4.340 -0.005 0.000 0.276 21 L C -0.116 176.814 176.870 0.100 0.000 1.006 21 L CA -0.657 54.145 54.840 -0.064 0.000 0.817 21 L CB 2.046 43.998 42.059 -0.179 0.000 1.272 21 L HN 0.512 nan 8.230 nan 0.000 0.421 22 S N 1.032 116.859 115.700 0.212 0.000 2.608 22 S HA 0.592 5.058 4.470 -0.005 0.000 0.291 22 S C -0.721 174.123 174.600 0.407 0.000 1.146 22 S CA -0.662 57.717 58.200 0.297 0.000 1.043 22 S CB 2.149 65.453 63.200 0.174 0.000 1.037 22 S HN 0.713 nan 8.310 nan 0.000 0.520 23 c N 2.637 121.478 118.600 0.401 0.000 2.642 23 c HA 0.681 5.248 4.570 -0.005 0.000 0.344 23 c C -1.061 173.189 174.090 0.266 0.000 1.110 23 c CA -0.522 55.961 56.329 0.256 0.000 1.298 23 c CB 0.500 43.015 42.510 0.008 0.000 1.827 23 c HN 1.035 nan 8.230 nan 0.000 0.467 24 R N 3.384 123.991 120.500 0.177 0.000 2.686 24 R HA 0.782 5.118 4.340 -0.005 0.000 0.286 24 R C -0.510 175.868 176.300 0.129 0.000 0.969 24 R CA -0.270 55.932 56.100 0.170 0.000 0.898 24 R CB 2.064 32.426 30.300 0.103 0.000 1.183 24 R HN 0.880 nan 8.270 nan 0.000 0.456 25 A N 0.715 123.625 122.820 0.151 0.000 2.312 25 A HA 0.292 4.609 4.320 -0.005 0.000 0.328 25 A C 0.896 178.506 177.584 0.043 0.000 1.158 25 A CA -0.542 51.542 52.037 0.080 0.000 0.821 25 A CB 1.125 20.183 19.000 0.096 0.000 1.170 25 A HN 0.871 nan 8.150 nan 0.000 0.490 26 S N 0.913 116.623 115.700 0.018 0.000 2.515 26 S HA 0.049 4.516 4.470 -0.005 0.000 0.231 26 S C 0.498 175.096 174.600 -0.005 0.000 0.987 26 S CA 0.704 58.909 58.200 0.010 0.000 0.936 26 S CB -0.266 62.940 63.200 0.008 0.000 0.766 26 S HN 0.731 nan 8.310 nan 0.000 0.528 27 Q N 0.279 120.067 119.800 -0.019 0.000 2.462 27 Q HA 0.469 4.806 4.340 -0.005 0.000 0.285 27 Q C -1.316 174.644 176.000 -0.066 0.000 1.035 27 Q CA -0.633 55.144 55.803 -0.043 0.000 0.799 27 Q CB 1.876 30.579 28.738 -0.058 0.000 1.452 27 Q HN 0.164 nan 8.270 nan 0.000 0.404 28 S N 1.130 116.782 115.700 -0.080 0.000 2.533 28 S HA 0.238 4.704 4.470 -0.005 0.000 0.282 28 S C 0.486 174.929 174.600 -0.260 0.000 1.304 28 S CA -0.176 57.970 58.200 -0.090 0.000 1.063 28 S CB -0.006 63.156 63.200 -0.063 0.000 0.881 28 S HN 0.572 nan 8.310 nan 0.000 0.493 29 I N 2.469 122.916 120.570 -0.205 0.000 3.817 29 I HA 0.361 4.527 4.170 -0.005 0.000 0.325 29 I C 0.597 176.713 176.117 -0.003 0.000 1.550 29 I CA -0.375 60.623 61.300 -0.503 0.000 1.100 29 I CB -0.305 37.524 38.000 -0.285 0.000 1.216 29 I HN 0.708 nan 8.210 nan 0.000 0.481 30 S N 3.769 119.534 115.700 0.108 0.000 4.054 30 S HA -0.327 4.140 4.470 -0.005 0.000 0.618 30 S C 0.654 175.489 174.600 0.391 0.000 2.026 30 S CA 2.290 60.645 58.200 0.258 0.000 4.205 30 S CB -1.256 62.146 63.200 0.336 0.000 0.233 30 S HN 0.917 nan 8.310 nan 0.000 0.612 31 D N 0.460 121.119 120.400 0.432 0.000 2.559 31 D HA 0.213 4.850 4.640 -0.005 0.000 0.234 31 D C -0.159 176.279 176.300 0.230 0.000 1.226 31 D CA -0.092 54.120 54.000 0.355 0.000 0.830 31 D CB -0.909 40.038 40.800 0.244 0.000 1.028 31 D HN 0.606 nan 8.370 nan 0.000 0.492 32 Y N 1.189 121.570 120.300 0.135 0.000 2.736 32 Y HA 0.282 4.828 4.550 -0.006 0.000 0.339 32 Y C 0.149 175.812 175.900 -0.395 0.000 1.301 32 Y CA -0.526 57.589 58.100 0.025 0.000 1.676 32 Y CB 0.441 39.016 38.460 0.192 0.000 1.725 32 Y HN 0.049 nan 8.280 nan 0.000 0.466 33 L N 3.340 124.216 121.223 -0.579 0.000 2.470 33 L HA 0.480 4.816 4.340 -0.005 0.000 0.268 33 L C -1.516 174.883 176.870 -0.786 0.000 0.964 33 L CA -0.427 53.919 54.840 -0.822 0.000 0.839 33 L CB 1.452 42.797 42.059 -1.190 0.000 1.276 33 L HN 0.380 nan 8.230 nan 0.000 0.403 34 H N 2.710 121.492 119.070 -0.479 0.000 2.621 34 H HA 0.445 4.998 4.556 -0.005 0.000 0.360 34 H C -1.436 173.644 175.328 -0.414 0.000 1.163 34 H CA -0.403 55.395 56.048 -0.416 0.000 1.194 34 H CB 1.655 31.159 29.762 -0.429 0.000 1.649 34 H HN 0.582 nan 8.280 nan 0.000 0.532 35 W N 0.993 122.221 121.300 -0.121 0.000 2.736 35 W HA 0.469 5.126 4.660 -0.006 0.000 0.335 35 W C -0.960 175.442 176.519 -0.196 0.000 1.059 35 W CA -0.414 56.929 57.345 -0.004 0.000 1.226 35 W CB 1.272 30.765 29.460 0.056 0.000 1.416 35 W HN 0.393 nan 8.180 nan 0.000 0.505 36 Y N 0.759 121.297 120.300 0.396 0.000 2.605 36 Y HA 0.595 5.141 4.550 -0.006 0.000 0.343 36 Y C -0.235 175.739 175.900 0.124 0.000 1.036 36 Y CA -1.697 56.530 58.100 0.213 0.000 1.065 36 Y CB 2.165 40.752 38.460 0.211 0.000 1.288 36 Y HN 0.268 nan 8.280 nan 0.000 0.481 37 R N 1.648 122.195 120.500 0.078 0.000 2.599 37 R HA 0.478 4.814 4.340 -0.005 0.000 0.295 37 R C -1.594 174.655 176.300 -0.085 0.000 0.963 37 R CA -0.728 55.201 56.100 -0.285 0.000 0.883 37 R CB 1.791 31.709 30.300 -0.636 0.000 1.171 37 R HN 0.857 nan 8.270 nan 0.000 0.450 38 Q N 3.930 123.685 119.800 -0.074 0.000 2.327 38 Q HA 0.310 4.647 4.340 -0.005 0.000 0.270 38 Q C -1.264 174.700 176.000 -0.060 0.000 1.022 38 Q CA -0.692 55.108 55.803 -0.004 0.000 0.773 38 Q CB 1.567 30.377 28.738 0.119 0.000 1.251 38 Q HN 0.509 nan 8.270 nan 0.000 0.457 39 K N 1.122 121.483 120.400 -0.065 0.000 2.090 39 K HA 0.387 4.704 4.320 -0.005 0.000 0.249 39 K C -0.362 176.190 176.600 -0.079 0.000 0.995 39 K CA -0.605 55.639 56.287 -0.070 0.000 0.914 39 K CB 1.209 33.675 32.500 -0.057 0.000 1.057 39 K HN 0.614 nan 8.250 nan 0.000 0.462 40 S N 1.619 117.238 115.700 -0.134 0.000 2.563 40 S HA -0.050 4.417 4.470 -0.005 0.000 0.294 40 S C -0.040 174.397 174.600 -0.271 0.000 1.279 40 S CA 0.251 58.269 58.200 -0.304 0.000 1.069 40 S CB -0.409 62.532 63.200 -0.433 0.000 0.828 40 S HN 0.874 nan 8.310 nan 0.000 0.497 41 H N -1.102 117.967 119.070 -0.001 0.000 3.211 41 H HA -0.157 4.396 4.556 -0.005 0.000 0.240 41 H C 0.060 175.378 175.328 -0.016 0.000 1.148 41 H CA 1.262 57.304 56.048 -0.009 0.000 1.160 41 H CB -1.337 28.420 29.762 -0.007 0.000 1.232 41 H HN 0.731 nan 8.280 nan 0.000 0.321 42 E N 0.452 120.685 120.200 0.055 0.000 2.355 42 E HA 0.532 4.879 4.350 -0.005 0.000 0.261 42 E C -0.080 176.517 176.600 -0.005 0.000 0.943 42 E CA -0.445 55.969 56.400 0.024 0.000 0.806 42 E CB 1.733 31.438 29.700 0.008 0.000 1.286 42 E HN 0.225 nan 8.360 nan 0.000 0.424 43 S N 0.238 115.927 115.700 -0.018 0.000 2.652 43 S HA 0.455 4.921 4.470 -0.005 0.000 0.270 43 S C -2.487 172.091 174.600 -0.036 0.000 1.243 43 S CA -1.408 56.764 58.200 -0.046 0.000 0.999 43 S CB 0.539 63.711 63.200 -0.046 0.000 0.973 43 S HN 0.167 nan 8.310 nan 0.000 0.544 44 P HA 0.251 nan 4.420 nan 0.000 0.268 44 P C -0.688 176.680 177.300 0.113 0.000 1.205 44 P CA -0.201 62.895 63.100 -0.007 0.000 0.771 44 P CB 0.356 31.931 31.700 -0.209 0.000 0.858 45 R N 3.142 123.743 120.500 0.168 0.000 2.393 45 R HA 0.378 4.715 4.340 -0.005 0.000 0.315 45 R C -0.790 175.588 176.300 0.129 0.000 0.952 45 R CA -1.080 55.092 56.100 0.120 0.000 0.842 45 R CB 0.541 30.842 30.300 0.000 0.000 1.163 45 R HN 0.341 nan 8.270 nan 0.000 0.450 46 L N 5.539 126.781 121.223 0.032 0.000 2.513 46 L HA 0.066 4.402 4.340 -0.005 0.000 0.272 46 L C 0.068 176.809 176.870 -0.214 0.000 1.187 46 L CA 0.768 55.428 54.840 -0.300 0.000 0.895 46 L CB 0.679 42.562 42.059 -0.293 0.000 1.147 46 L HN 0.840 nan 8.230 nan 0.000 0.483 47 L N 5.175 126.270 121.223 -0.214 0.000 2.445 47 L HA 0.314 4.651 4.340 -0.005 0.000 0.207 47 L C -0.097 176.718 176.870 -0.091 0.000 1.053 47 L CA -0.001 54.728 54.840 -0.185 0.000 0.841 47 L CB 0.247 42.180 42.059 -0.210 0.000 1.074 47 L HN 0.436 nan 8.230 nan 0.000 0.479 48 I N 1.007 121.567 120.570 -0.018 0.000 2.619 48 I HA 0.256 4.423 4.170 -0.005 0.000 0.292 48 I C -0.739 175.399 176.117 0.036 0.000 1.100 48 I CA -0.444 60.898 61.300 0.070 0.000 1.043 48 I CB 2.063 40.188 38.000 0.209 0.000 1.239 48 I HN 0.152 nan 8.210 nan 0.000 0.420 49 K N 4.242 124.657 120.400 0.025 0.000 2.267 49 K HA 0.580 4.897 4.320 -0.005 0.000 0.246 49 K C -1.002 175.658 176.600 0.100 0.000 0.954 49 K CA -0.694 55.580 56.287 -0.023 0.000 0.824 49 K CB 1.476 33.858 32.500 -0.197 0.000 1.167 49 K HN 0.405 nan 8.250 nan 0.000 0.431 50 Y N 0.874 121.319 120.300 0.243 0.000 3.108 50 Y HA -0.348 4.198 4.550 -0.006 0.000 0.208 50 Y C 1.051 176.973 175.900 0.037 0.000 1.245 50 Y CA 0.861 58.956 58.100 -0.007 0.000 1.171 50 Y CB -2.329 36.074 38.460 -0.095 0.000 1.331 50 Y HN 1.069 nan 8.280 nan 0.000 0.534 51 A N -1.567 121.321 122.820 0.114 0.000 2.617 51 A HA -0.406 3.911 4.320 -0.005 0.000 0.236 51 A C 1.663 179.423 177.584 0.293 0.000 0.551 51 A CA 2.677 54.866 52.037 0.252 0.000 1.144 51 A CB -2.101 17.119 19.000 0.365 0.000 1.384 51 A HN 1.643 nan 8.150 nan 0.000 0.694 52 S N -1.317 114.515 115.700 0.219 0.000 2.820 52 S HA 0.369 4.836 4.470 -0.005 0.000 0.265 52 S C 0.126 174.806 174.600 0.133 0.000 1.043 52 S CA 0.491 58.794 58.200 0.172 0.000 1.245 52 S CB 0.061 63.348 63.200 0.144 0.000 1.187 52 S HN 0.766 nan 8.310 nan 0.000 0.673 53 Q N 2.210 122.095 119.800 0.142 0.000 2.286 53 Q HA 0.525 4.861 4.340 -0.005 0.000 0.257 53 Q C -0.558 175.493 176.000 0.086 0.000 0.941 53 Q CA -0.229 55.641 55.803 0.112 0.000 0.912 53 Q CB 1.193 30.013 28.738 0.137 0.000 1.192 53 Q HN 0.274 nan 8.270 nan 0.000 0.410 54 S N 2.181 117.920 115.700 0.065 0.000 2.585 54 S HA 0.300 4.767 4.470 -0.005 0.000 0.273 54 S C 0.059 174.675 174.600 0.027 0.000 1.339 54 S CA -0.407 57.822 58.200 0.049 0.000 1.028 54 S CB 0.497 63.725 63.200 0.046 0.000 0.906 54 S HN 0.374 nan 8.310 nan 0.000 0.528 55 I N 1.995 122.570 120.570 0.008 0.000 2.406 55 I HA 0.248 4.415 4.170 -0.005 0.000 0.290 55 I C 0.661 176.772 176.117 -0.009 0.000 0.999 55 I CA -0.542 60.749 61.300 -0.016 0.000 1.124 55 I CB 1.436 39.404 38.000 -0.054 0.000 1.289 55 I HN 0.630 nan 8.210 nan 0.000 0.441 56 S N 4.326 120.022 115.700 -0.007 0.000 2.546 56 S HA 0.299 4.766 4.470 -0.005 0.000 0.290 56 S C 1.218 175.814 174.600 -0.006 0.000 1.290 56 S CA 0.987 59.186 58.200 -0.002 0.000 1.069 56 S CB 0.034 63.233 63.200 -0.002 0.000 0.846 56 S HN 1.184 nan 8.310 nan 0.000 0.495 57 G N 3.856 112.657 108.800 0.002 0.000 2.195 57 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.246 57 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.246 57 G C 0.053 174.956 174.900 0.005 0.000 0.984 57 G CA 0.104 45.205 45.100 0.002 0.000 0.633 57 G HN 0.670 nan 8.290 nan 0.000 0.525 58 I N 1.838 122.410 120.570 0.004 0.000 2.428 58 I HA 0.384 4.551 4.170 -0.005 0.000 0.296 58 I C -1.678 174.498 176.117 0.098 0.000 0.985 58 I CA -2.903 58.400 61.300 0.005 0.000 1.260 58 I CB 0.683 38.645 38.000 -0.064 0.000 1.389 58 I HN -0.153 nan 8.210 nan 0.000 0.484 59 P HA 0.048 nan 4.420 nan 0.000 0.266 59 P C 0.845 178.280 177.300 0.226 0.000 1.195 59 P CA 0.033 63.266 63.100 0.221 0.000 0.768 59 P CB 0.485 32.360 31.700 0.291 0.000 0.838 60 S N 2.514 118.279 115.700 0.107 0.000 2.507 60 S HA -0.132 4.335 4.470 -0.005 0.000 0.235 60 S C 1.670 176.284 174.600 0.023 0.000 0.988 60 S CA 0.428 58.669 58.200 0.068 0.000 0.944 60 S CB -0.443 62.776 63.200 0.031 0.000 0.762 60 S HN 0.345 nan 8.310 nan 0.000 0.526 61 R N 0.007 120.488 120.500 -0.032 0.000 2.139 61 R HA 0.017 4.354 4.340 -0.005 0.000 0.243 61 R C -0.385 175.718 176.300 -0.328 0.000 1.145 61 R CA 0.924 56.888 56.100 -0.227 0.000 0.976 61 R CB -0.263 29.780 30.300 -0.428 0.000 0.866 61 R HN 0.468 nan 8.270 nan 0.000 0.449 62 F N 0.250 120.178 119.950 -0.037 0.000 2.404 62 F HA 0.140 4.664 4.527 -0.004 0.000 0.345 62 F C 0.602 176.368 175.800 -0.056 0.000 1.110 62 F CA -0.260 57.705 58.000 -0.058 0.000 1.130 62 F CB 1.509 40.491 39.000 -0.030 0.000 1.129 62 F HN -0.108 nan 8.300 nan 0.000 0.500 63 S N 1.450 117.185 115.700 0.059 0.000 2.579 63 S HA 0.939 5.406 4.470 -0.005 0.000 0.272 63 S C -0.734 173.863 174.600 -0.005 0.000 1.141 63 S CA -0.739 57.484 58.200 0.037 0.000 0.843 63 S CB 1.785 64.989 63.200 0.007 0.000 1.122 63 S HN 0.931 nan 8.310 nan 0.000 0.468 64 G N 0.129 108.955 108.800 0.044 0.000 2.605 64 G HA2 0.807 4.763 3.960 -0.005 0.000 0.296 64 G HA3 0.807 4.763 3.960 -0.005 0.000 0.296 64 G C -0.789 174.197 174.900 0.144 0.000 1.304 64 G CA -0.392 44.756 45.100 0.080 0.000 0.941 64 G HN 1.757 nan 8.290 nan 0.000 0.475 65 S N -1.517 114.307 115.700 0.207 0.000 2.643 65 S HA 0.932 5.399 4.470 -0.005 0.000 0.270 65 S C -0.120 174.613 174.600 0.222 0.000 1.166 65 S CA 0.142 58.447 58.200 0.175 0.000 0.815 65 S CB 1.496 64.748 63.200 0.087 0.000 1.139 65 S HN 2.732 nan 8.310 nan 0.000 0.472 66 G N -0.302 108.557 108.800 0.099 0.000 2.570 66 G HA2 0.430 4.387 3.960 -0.005 0.000 0.686 66 G HA3 0.430 4.387 3.960 -0.005 0.000 0.686 66 G C -0.569 174.265 174.900 -0.111 0.000 1.257 66 G CA -0.111 44.927 45.100 -0.103 0.000 0.846 66 G HN 2.021 nan 8.290 nan 0.000 0.627 67 S N -0.424 115.054 115.700 -0.370 0.000 2.560 67 S HA 0.812 5.278 4.470 -0.005 0.000 0.283 67 S C 0.826 175.288 174.600 -0.230 0.000 1.141 67 S CA 1.387 59.523 58.200 -0.107 0.000 0.902 67 S CB 0.911 64.132 63.200 0.036 0.000 1.104 67 S HN 3.056 nan 8.310 nan 0.000 0.454 68 G N 3.495 112.284 108.800 -0.019 0.000 3.692 68 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.265 68 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.265 68 G C 0.848 175.739 174.900 -0.016 0.000 1.733 68 G CA 0.641 45.725 45.100 -0.027 0.000 1.144 68 G HN 1.443 nan 8.290 nan 0.000 0.602 69 S N 1.041 116.637 115.700 -0.174 0.000 2.604 69 S HA 0.380 4.847 4.470 -0.005 0.000 0.235 69 S C -0.277 174.250 174.600 -0.121 0.000 1.043 69 S CA 0.647 58.824 58.200 -0.039 0.000 0.997 69 S CB 0.734 63.921 63.200 -0.021 0.000 0.956 69 S HN 0.572 nan 8.310 nan 0.000 0.535 70 D N 0.192 120.307 120.400 -0.474 0.000 2.502 70 D HA 0.599 5.236 4.640 -0.005 0.000 0.249 70 D C -1.187 174.776 176.300 -0.562 0.000 1.092 70 D CA -0.222 53.602 54.000 -0.295 0.000 0.839 70 D CB 1.298 42.007 40.800 -0.152 0.000 1.264 70 D HN 0.033 nan 8.370 nan 0.000 0.511 71 F N 0.403 120.430 119.950 0.127 0.000 2.603 71 F HA 0.667 5.191 4.527 -0.004 0.000 0.317 71 F C 0.113 176.108 175.800 0.324 0.000 1.066 71 F CA -0.709 57.423 58.000 0.221 0.000 0.941 71 F CB 2.490 41.630 39.000 0.234 0.000 1.291 71 F HN 0.022 nan 8.300 nan 0.000 0.472 72 T N 2.534 117.381 114.554 0.488 0.000 2.916 72 T HA 0.518 4.865 4.350 -0.005 0.000 0.298 72 T C -1.719 173.007 174.700 0.043 0.000 1.031 72 T CA -0.487 61.774 62.100 0.268 0.000 0.993 72 T CB 1.913 70.841 68.868 0.100 0.000 1.045 72 T HN 0.465 nan 8.240 nan 0.000 0.454 73 L N 2.751 123.722 121.223 -0.421 0.000 2.296 73 L HA 0.758 5.094 4.340 -0.005 0.000 0.286 73 L C -0.542 176.081 176.870 -0.411 0.000 1.023 73 L CA 0.120 54.494 54.840 -0.777 0.000 0.812 73 L CB 1.379 42.410 42.059 -1.714 0.000 1.223 73 L HN 0.630 nan 8.230 nan 0.000 0.421 74 S N 5.804 121.345 115.700 -0.265 0.000 2.482 74 S HA 0.679 5.145 4.470 -0.005 0.000 0.303 74 S C -0.461 173.987 174.600 -0.254 0.000 1.091 74 S CA -0.444 57.627 58.200 -0.215 0.000 1.057 74 S CB 1.311 64.427 63.200 -0.140 0.000 1.031 74 S HN 0.511 nan 8.310 nan 0.000 0.485 75 I N 2.969 123.354 120.570 -0.309 0.000 2.354 75 I HA 0.283 4.449 4.170 -0.005 0.000 0.286 75 I C 1.076 177.001 176.117 -0.321 0.000 1.007 75 I CA -0.615 60.413 61.300 -0.454 0.000 1.167 75 I CB 1.313 38.999 38.000 -0.524 0.000 1.320 75 I HN 0.539 nan 8.210 nan 0.000 0.458 76 N N 3.307 121.829 118.700 -0.297 0.000 2.007 76 N HA -0.187 4.550 4.740 -0.005 0.000 0.197 76 N C 0.704 176.113 175.510 -0.170 0.000 1.050 76 N CA 1.600 54.535 53.050 -0.192 0.000 0.856 76 N CB 0.241 38.636 38.487 -0.153 0.000 1.050 76 N HN 0.582 nan 8.380 nan 0.000 0.423 77 S N 0.155 115.744 115.700 -0.185 0.000 2.652 77 S HA 0.383 4.849 4.470 -0.005 0.000 0.252 77 S C -0.930 173.573 174.600 -0.162 0.000 1.219 77 S CA -0.866 57.248 58.200 -0.142 0.000 1.151 77 S CB 0.036 63.174 63.200 -0.104 0.000 1.080 77 S HN 0.086 nan 8.310 nan 0.000 0.481 78 V N 4.288 124.105 119.914 -0.162 0.000 2.720 78 V HA 0.139 4.255 4.120 -0.005 0.000 0.307 78 V C 0.751 176.790 176.094 -0.092 0.000 1.071 78 V CA 0.531 62.745 62.300 -0.144 0.000 1.199 78 V CB 0.225 31.977 31.823 -0.119 0.000 0.900 78 V HN 0.849 nan 8.190 nan 0.000 0.494 79 E N 4.891 125.054 120.200 -0.061 0.000 2.281 79 E HA 0.376 4.723 4.350 -0.005 0.000 0.262 79 E C -1.894 174.702 176.600 -0.007 0.000 0.933 79 E CA -1.871 54.512 56.400 -0.030 0.000 0.809 79 E CB 2.115 31.809 29.700 -0.010 0.000 1.242 79 E HN 0.331 nan 8.360 nan 0.000 0.418 80 P HA -0.216 nan 4.420 nan 0.000 0.216 80 P C 0.447 177.751 177.300 0.007 0.000 1.150 80 P CA 1.354 64.441 63.100 -0.022 0.000 0.837 80 P CB 0.075 31.751 31.700 -0.039 0.000 0.786 81 E N -0.846 119.370 120.200 0.027 0.000 2.515 81 E HA -0.136 4.211 4.350 -0.005 0.000 0.201 81 E C 0.528 177.188 176.600 0.100 0.000 1.071 81 E CA 0.622 57.050 56.400 0.048 0.000 0.880 81 E CB -0.733 28.996 29.700 0.049 0.000 0.828 81 E HN 0.246 nan 8.360 nan 0.000 0.540 82 D N 1.256 121.737 120.400 0.136 0.000 2.349 82 D HA -0.005 4.631 4.640 -0.005 0.000 0.224 82 D C 0.597 177.056 176.300 0.264 0.000 1.029 82 D CA 0.118 54.275 54.000 0.262 0.000 0.879 82 D CB 0.364 41.331 40.800 0.277 0.000 0.906 82 D HN 0.092 nan 8.370 nan 0.000 0.528 83 V N 0.264 120.262 119.914 0.140 0.000 2.763 83 V HA 0.437 4.554 4.120 -0.005 0.000 0.306 83 V C 0.615 176.764 176.094 0.092 0.000 1.059 83 V CA 1.239 63.610 62.300 0.119 0.000 1.138 83 V CB 0.469 32.314 31.823 0.037 0.000 0.940 83 V HN 0.422 nan 8.190 nan 0.000 0.489 84 G N 4.304 113.166 108.800 0.104 0.000 2.356 84 G HA2 0.276 4.233 3.960 -0.005 0.000 0.288 84 G HA3 0.276 4.233 3.960 -0.005 0.000 0.288 84 G C -1.475 173.424 174.900 -0.002 0.000 1.302 84 G CA -0.219 44.872 45.100 -0.015 0.000 0.887 84 G HN 1.070 nan 8.290 nan 0.000 0.521 85 V N 0.529 120.366 119.914 -0.129 0.000 2.435 85 V HA 0.599 4.715 4.120 -0.005 0.000 0.290 85 V C -0.941 174.957 176.094 -0.326 0.000 1.030 85 V CA -0.600 61.603 62.300 -0.163 0.000 0.881 85 V CB 1.141 32.822 31.823 -0.237 0.000 0.983 85 V HN 0.571 nan 8.190 nan 0.000 0.445 86 Y N 4.093 124.295 120.300 -0.164 0.000 2.331 86 Y HA 0.622 5.169 4.550 -0.004 0.000 0.338 86 Y C -0.356 175.537 175.900 -0.012 0.000 0.992 86 Y CA -0.557 57.565 58.100 0.038 0.000 1.121 86 Y CB 1.285 39.833 38.460 0.146 0.000 1.184 86 Y HN 0.530 nan 8.280 nan 0.000 0.469 87 Y N 1.763 122.330 120.300 0.445 0.000 2.485 87 Y HA 0.566 5.114 4.550 -0.004 0.000 0.345 87 Y C 0.178 176.265 175.900 0.312 0.000 0.998 87 Y CA -1.226 57.087 58.100 0.356 0.000 1.059 87 Y CB 1.437 40.062 38.460 0.274 0.000 1.234 87 Y HN 0.717 nan 8.280 nan 0.000 0.461 88 c N 1.177 119.853 118.600 0.126 0.000 2.401 88 c HA 0.815 5.381 4.570 -0.005 0.000 0.356 88 c C -0.702 173.297 174.090 -0.153 0.000 1.192 88 c CA -0.652 55.417 56.329 -0.433 0.000 2.028 88 c CB 1.436 43.309 42.510 -1.061 0.000 2.344 88 c HN 0.894 nan 8.230 nan 0.000 0.525 89 Q N 1.603 121.212 119.800 -0.318 0.000 2.284 89 Q HA 0.291 4.628 4.340 -0.005 0.000 0.269 89 Q C -1.349 174.400 176.000 -0.417 0.000 1.026 89 Q CA -0.237 55.337 55.803 -0.382 0.000 0.831 89 Q CB 1.677 30.194 28.738 -0.368 0.000 1.322 89 Q HN 0.951 nan 8.270 nan 0.000 0.419 90 N N 1.724 120.226 118.700 -0.329 0.000 2.416 90 N HA 0.175 4.912 4.740 -0.005 0.000 0.265 90 N C 0.179 175.667 175.510 -0.037 0.000 1.195 90 N CA 0.622 53.556 53.050 -0.195 0.000 0.943 90 N CB 0.984 39.412 38.487 -0.099 0.000 1.115 90 N HN 0.687 nan 8.380 nan 0.000 0.481 91 G N 1.968 110.720 108.800 -0.079 0.000 3.502 91 G HA2 -0.060 3.896 3.960 -0.005 0.000 0.267 91 G HA3 -0.060 3.896 3.960 -0.005 0.000 0.267 91 G C 0.704 175.840 174.900 0.395 0.000 1.090 91 G CA -0.194 44.986 45.100 0.132 0.000 0.795 91 G HN 0.790 nan 8.290 nan 0.000 0.535 92 H N 0.807 119.945 119.070 0.113 0.000 2.379 92 H HA 0.165 4.717 4.556 -0.005 0.000 0.308 92 H C 0.528 175.676 175.328 -0.300 0.000 1.047 92 H CA 1.527 57.521 56.048 -0.090 0.000 1.371 92 H CB 0.959 30.653 29.762 -0.113 0.000 1.449 92 H HN 0.358 nan 8.280 nan 0.000 0.564 93 S N -0.718 114.837 115.700 -0.242 0.000 2.596 93 S HA 0.379 4.846 4.470 -0.005 0.000 0.270 93 S C -0.983 173.255 174.600 -0.603 0.000 1.155 93 S CA -0.944 56.923 58.200 -0.554 0.000 0.827 93 S CB 1.189 64.228 63.200 -0.268 0.000 1.130 93 S HN 0.128 nan 8.310 nan 0.000 0.467 94 F N 2.310 122.019 119.950 -0.401 0.000 2.429 94 F HA 0.438 4.962 4.527 -0.005 0.000 0.348 94 F C -1.465 174.200 175.800 -0.224 0.000 1.109 94 F CA -1.323 56.426 58.000 -0.418 0.000 1.232 94 F CB 0.405 39.219 39.000 -0.310 0.000 1.157 94 F HN 0.388 nan 8.300 nan 0.000 0.564 95 P HA 0.190 nan 4.420 nan 0.000 0.277 95 P C -0.866 176.405 177.300 -0.048 0.000 1.240 95 P CA -0.354 62.754 63.100 0.013 0.000 0.798 95 P CB 0.634 32.362 31.700 0.047 0.000 0.979 96 F N 0.886 120.922 119.950 0.144 0.000 2.518 96 F HA 0.232 4.755 4.527 -0.006 0.000 0.359 96 F C 1.543 177.310 175.800 -0.054 0.000 1.118 96 F CA 0.776 58.777 58.000 0.001 0.000 1.287 96 F CB 0.437 39.433 39.000 -0.007 0.000 1.132 96 F HN 0.293 nan 8.300 nan 0.000 0.587 97 T N -0.218 114.338 114.554 0.003 0.000 2.903 97 T HA 0.695 5.042 4.350 -0.005 0.000 0.299 97 T C -1.058 173.516 174.700 -0.210 0.000 1.093 97 T CA -0.913 61.184 62.100 -0.005 0.000 1.002 97 T CB 1.523 70.410 68.868 0.031 0.000 1.127 97 T HN 0.234 nan 8.240 nan 0.000 0.488 98 F N 0.151 120.101 119.950 -0.001 0.000 2.538 98 F HA 0.736 5.259 4.527 -0.006 0.000 0.325 98 F C 1.129 176.942 175.800 0.022 0.000 1.066 98 F CA -0.580 57.405 58.000 -0.025 0.000 0.946 98 F CB 1.905 40.827 39.000 -0.130 0.000 1.199 98 F HN 1.025 nan 8.300 nan 0.000 0.473 99 G N -0.288 108.662 108.800 0.251 0.000 2.562 99 G HA2 0.348 4.305 3.960 -0.005 0.000 0.275 99 G HA3 0.348 4.305 3.960 -0.005 0.000 0.275 99 G C 0.555 175.656 174.900 0.335 0.000 1.196 99 G CA -0.154 45.077 45.100 0.218 0.000 0.908 99 G HN 0.735 nan 8.290 nan 0.000 0.524 100 S N -1.030 114.819 115.700 0.248 0.000 2.607 100 S HA 0.389 4.855 4.470 -0.005 0.000 0.224 100 S C 1.231 175.985 174.600 0.257 0.000 0.969 100 S CA 0.561 58.911 58.200 0.251 0.000 0.927 100 S CB -0.638 62.653 63.200 0.152 0.000 0.772 100 S HN 2.361 nan 8.310 nan 0.000 0.533 101 G N -0.374 108.538 108.800 0.186 0.000 2.692 101 G HA2 0.014 3.970 3.960 -0.005 0.000 0.686 101 G HA3 0.014 3.970 3.960 -0.005 0.000 0.686 101 G C -0.669 174.212 174.900 -0.032 0.000 1.243 101 G CA -0.544 44.446 45.100 -0.184 0.000 0.782 101 G HN 0.439 nan 8.290 nan 0.000 0.625 102 T N 2.131 116.679 114.554 -0.010 0.000 2.840 102 T HA 0.502 4.849 4.350 -0.005 0.000 0.287 102 T C 0.223 174.970 174.700 0.077 0.000 0.991 102 T CA -0.594 61.548 62.100 0.069 0.000 0.964 102 T CB 1.495 70.437 68.868 0.123 0.000 0.954 102 T HN 0.685 nan 8.240 nan 0.000 0.438 103 K N 4.264 124.700 120.400 0.059 0.000 2.276 103 K HA 0.407 4.723 4.320 -0.005 0.000 0.285 103 K C -0.749 175.919 176.600 0.112 0.000 1.062 103 K CA -0.548 55.786 56.287 0.080 0.000 0.918 103 K CB 0.632 33.166 32.500 0.057 0.000 1.055 103 K HN 0.529 nan 8.250 nan 0.000 0.477 104 L N 5.196 126.522 121.223 0.171 0.000 2.264 104 L HA 0.277 4.614 4.340 -0.005 0.000 0.289 104 L C -0.714 176.230 176.870 0.123 0.000 1.044 104 L CA -0.199 54.723 54.840 0.137 0.000 0.807 104 L CB 0.749 42.918 42.059 0.183 0.000 1.192 104 L HN 0.682 nan 8.230 nan 0.000 0.425 105 E N 5.891 126.150 120.200 0.099 0.000 2.207 105 E HA 0.465 4.812 4.350 -0.005 0.000 0.270 105 E C -1.107 175.544 176.600 0.086 0.000 0.927 105 E CA -1.006 55.464 56.400 0.117 0.000 0.799 105 E CB 2.536 32.331 29.700 0.158 0.000 1.172 105 E HN 0.354 nan 8.360 nan 0.000 0.404 106 I N 1.953 122.562 120.570 0.065 0.000 2.392 106 I HA 0.249 4.416 4.170 -0.005 0.000 0.295 106 I C 0.218 176.321 176.117 -0.024 0.000 0.985 106 I CA -0.809 60.491 61.300 0.001 0.000 1.221 106 I CB 1.054 39.023 38.000 -0.051 0.000 1.366 106 I HN 0.406 nan 8.210 nan 0.000 0.467 107 K N 6.003 126.372 120.400 -0.052 0.000 2.118 107 K HA 0.660 4.976 4.320 -0.005 0.000 0.267 107 K C -0.206 176.216 176.600 -0.296 0.000 0.991 107 K CA -0.602 55.623 56.287 -0.103 0.000 0.916 107 K CB 1.734 34.241 32.500 0.013 0.000 1.041 107 K HN 0.639 nan 8.250 nan 0.000 0.455 108 R N -1.197 118.952 120.500 -0.585 0.000 2.810 108 R HA 0.369 4.705 4.340 -0.005 0.000 0.266 108 R C -0.778 175.339 176.300 -0.305 0.000 1.061 108 R CA -1.049 54.783 56.100 -0.447 0.000 0.943 108 R CB 0.330 30.324 30.300 -0.509 0.000 1.237 108 R HN 0.613 nan 8.270 nan 0.000 0.459 109 T N -1.092 113.386 114.554 -0.126 0.000 2.860 109 T HA 0.284 4.631 4.350 -0.005 0.000 0.299 109 T C 0.584 175.375 174.700 0.152 0.000 1.045 109 T CA -0.788 61.324 62.100 0.021 0.000 1.071 109 T CB 0.900 69.784 68.868 0.026 0.000 0.985 109 T HN 0.310 nan 8.240 nan 0.000 0.537 110 V N 1.687 121.735 119.914 0.224 0.000 2.673 110 V HA 0.440 4.557 4.120 -0.005 0.000 0.303 110 V C 0.729 176.984 176.094 0.269 0.000 1.046 110 V CA 0.196 62.685 62.300 0.315 0.000 1.126 110 V CB -0.112 31.843 31.823 0.219 0.000 0.934 110 V HN 1.235 nan 8.190 nan 0.000 0.487 111 A N 4.749 127.778 122.820 0.348 0.000 2.375 111 A HA 0.821 5.138 4.320 -0.005 0.000 0.295 111 A C -0.025 177.697 177.584 0.229 0.000 1.066 111 A CA -0.204 51.981 52.037 0.245 0.000 0.722 111 A CB 1.229 20.358 19.000 0.216 0.000 1.206 111 A HN 1.289 nan 8.150 nan 0.000 0.435 112 A N 4.237 127.141 122.820 0.140 0.000 2.407 112 A HA 0.695 5.012 4.320 -0.005 0.000 0.248 112 A C -2.209 175.348 177.584 -0.045 0.000 1.082 112 A CA -1.160 50.888 52.037 0.018 0.000 0.785 112 A CB -0.351 18.677 19.000 0.047 0.000 1.020 112 A HN 0.597 nan 8.150 nan 0.000 0.489 113 P HA 0.200 nan 4.420 nan 0.000 0.274 113 P C -0.492 176.774 177.300 -0.058 0.000 1.231 113 P CA -0.167 62.889 63.100 -0.072 0.000 0.790 113 P CB 0.823 32.320 31.700 -0.339 0.000 0.951 114 S N 0.604 116.317 115.700 0.022 0.000 2.499 114 S HA 0.355 4.822 4.470 -0.005 0.000 0.279 114 S C 0.065 174.555 174.600 -0.184 0.000 1.219 114 S CA -0.551 57.593 58.200 -0.094 0.000 1.062 114 S CB 0.477 63.701 63.200 0.040 0.000 0.978 114 S HN 0.174 nan 8.310 nan 0.000 0.489 115 V N 4.421 124.083 119.914 -0.420 0.000 2.513 115 V HA 0.617 4.734 4.120 -0.005 0.000 0.299 115 V C -0.904 174.822 176.094 -0.613 0.000 1.035 115 V CA -0.595 61.506 62.300 -0.332 0.000 0.889 115 V CB 0.846 32.522 31.823 -0.244 0.000 0.988 115 V HN 0.763 nan 8.190 nan 0.000 0.440 116 F N 3.885 123.779 119.950 -0.092 0.000 2.565 116 F HA 0.681 5.205 4.527 -0.005 0.000 0.313 116 F C -0.247 175.367 175.800 -0.310 0.000 1.091 116 F CA -0.599 57.264 58.000 -0.228 0.000 0.915 116 F CB 1.998 40.840 39.000 -0.263 0.000 1.208 116 F HN 0.318 nan 8.300 nan 0.000 0.453 117 I N 2.304 122.732 120.570 -0.237 0.000 2.646 117 I HA 0.610 4.777 4.170 -0.005 0.000 0.299 117 I C -1.726 174.177 176.117 -0.358 0.000 1.036 117 I CA -0.737 60.502 61.300 -0.103 0.000 1.074 117 I CB 1.627 39.729 38.000 0.170 0.000 1.258 117 I HN 0.479 nan 8.210 nan 0.000 0.430 118 F N 6.689 126.770 119.950 0.219 0.000 2.539 118 F HA 0.529 5.053 4.527 -0.005 0.000 0.318 118 F C -2.332 173.413 175.800 -0.091 0.000 1.135 118 F CA -2.056 55.961 58.000 0.027 0.000 0.915 118 F CB 1.455 40.475 39.000 0.033 0.000 1.176 118 F HN 0.237 nan 8.300 nan 0.000 0.440 119 P HA 0.212 nan 4.420 nan 0.000 0.274 119 P C -2.521 174.645 177.300 -0.223 0.000 1.246 119 P CA -1.230 61.534 63.100 -0.560 0.000 0.795 119 P CB -0.031 31.114 31.700 -0.926 0.000 1.006 120 P HA 0.064 nan 4.420 nan 0.000 0.274 120 P C -0.334 176.844 177.300 -0.203 0.000 1.237 120 P CA -0.088 62.847 63.100 -0.275 0.000 0.793 120 P CB 0.258 31.668 31.700 -0.482 0.000 0.977 121 S N 0.005 115.617 115.700 -0.147 0.000 2.617 121 S HA 0.156 4.622 4.470 -0.005 0.000 0.269 121 S C 0.793 175.343 174.600 -0.085 0.000 1.292 121 S CA -0.462 57.679 58.200 -0.098 0.000 1.010 121 S CB 0.431 63.583 63.200 -0.081 0.000 0.944 121 S HN 0.326 nan 8.310 nan 0.000 0.536 122 D N 0.831 121.202 120.400 -0.048 0.000 2.178 122 D HA -0.126 4.511 4.640 -0.005 0.000 0.201 122 D C 1.688 177.969 176.300 -0.031 0.000 0.980 122 D CA 1.359 55.344 54.000 -0.026 0.000 0.842 122 D CB -0.246 40.550 40.800 -0.007 0.000 0.948 122 D HN 0.885 nan 8.370 nan 0.000 0.472 123 E N 0.588 120.765 120.200 -0.038 0.000 2.110 123 E HA -0.220 4.127 4.350 -0.005 0.000 0.193 123 E C 1.997 178.571 176.600 -0.044 0.000 0.988 123 E CA 0.851 57.230 56.400 -0.036 0.000 0.804 123 E CB 0.082 29.760 29.700 -0.037 0.000 0.745 123 E HN 0.255 nan 8.360 nan 0.000 0.458 124 Q N 0.288 120.050 119.800 -0.062 0.000 2.079 124 Q HA -0.134 4.202 4.340 -0.005 0.000 0.200 124 Q C 2.415 178.375 176.000 -0.066 0.000 0.974 124 Q CA 0.993 56.754 55.803 -0.071 0.000 0.840 124 Q CB -0.018 28.661 28.738 -0.099 0.000 0.898 124 Q HN 0.369 nan 8.270 nan 0.000 0.430 125 L N 0.687 121.867 121.223 -0.073 0.000 2.081 125 L HA -0.240 4.097 4.340 -0.005 0.000 0.212 125 L C 2.392 179.252 176.870 -0.016 0.000 1.080 125 L CA 1.387 56.197 54.840 -0.050 0.000 0.754 125 L CB -0.384 41.661 42.059 -0.023 0.000 0.893 125 L HN 0.209 nan 8.230 nan 0.000 0.433 126 K N -0.183 120.208 120.400 -0.015 0.000 2.211 126 K HA -0.167 4.149 4.320 -0.005 0.000 0.204 126 K C 2.147 178.743 176.600 -0.008 0.000 1.047 126 K CA 1.698 57.981 56.287 -0.006 0.000 0.935 126 K CB -0.188 32.307 32.500 -0.009 0.000 0.728 126 K HN 0.401 nan 8.250 nan 0.000 0.452 127 S N -0.996 114.694 115.700 -0.017 0.000 2.562 127 S HA 0.090 4.557 4.470 -0.005 0.000 0.221 127 S C 1.335 175.927 174.600 -0.013 0.000 0.975 127 S CA 0.564 58.754 58.200 -0.017 0.000 0.918 127 S CB 0.469 63.654 63.200 -0.025 0.000 0.772 127 S HN 0.438 nan 8.310 nan 0.000 0.531 128 G N -0.494 108.301 108.800 -0.010 0.000 2.184 128 G HA2 -0.136 3.821 3.960 -0.005 0.000 0.206 128 G HA3 -0.136 3.821 3.960 -0.005 0.000 0.206 128 G C 0.095 174.991 174.900 -0.007 0.000 0.995 128 G CA 0.017 45.116 45.100 -0.001 0.000 0.651 128 G HN 0.687 nan 8.290 nan 0.000 0.511 129 T N 0.136 114.673 114.554 -0.029 0.000 2.906 129 T HA 0.789 5.135 4.350 -0.005 0.000 0.295 129 T C -0.440 174.203 174.700 -0.096 0.000 1.061 129 T CA 0.335 62.407 62.100 -0.047 0.000 1.000 129 T CB 2.072 70.912 68.868 -0.047 0.000 1.103 129 T HN 1.499 nan 8.240 nan 0.000 0.486 130 A N 1.696 124.436 122.820 -0.134 0.000 2.335 130 A HA 0.728 5.045 4.320 -0.005 0.000 0.304 130 A C -0.331 177.117 177.584 -0.226 0.000 1.118 130 A CA -0.684 51.192 52.037 -0.269 0.000 0.757 130 A CB 1.022 19.752 19.000 -0.451 0.000 1.188 130 A HN 0.639 nan 8.150 nan 0.000 0.460 131 S N 1.220 116.796 115.700 -0.207 0.000 2.433 131 S HA 0.542 5.009 4.470 -0.005 0.000 0.310 131 S C -0.199 174.314 174.600 -0.146 0.000 1.097 131 S CA -0.476 57.631 58.200 -0.155 0.000 1.103 131 S CB 1.250 64.390 63.200 -0.099 0.000 0.992 131 S HN 0.602 nan 8.310 nan 0.000 0.469 132 V N 3.986 123.814 119.914 -0.143 0.000 2.435 132 V HA 0.499 4.616 4.120 -0.005 0.000 0.290 132 V C -0.174 176.016 176.094 0.161 0.000 1.030 132 V CA -0.698 61.609 62.300 0.011 0.000 0.881 132 V CB 1.472 33.297 31.823 0.004 0.000 0.983 132 V HN 0.637 nan 8.190 nan 0.000 0.445 133 V N 3.691 123.838 119.914 0.389 0.000 2.459 133 V HA 0.422 4.539 4.120 -0.005 0.000 0.295 133 V C -0.194 176.299 176.094 0.666 0.000 1.029 133 V CA -0.482 62.121 62.300 0.507 0.000 0.874 133 V CB 1.811 33.847 31.823 0.356 0.000 0.985 133 V HN 1.030 nan 8.190 nan 0.000 0.438 134 c N 6.960 125.923 118.600 0.605 0.000 2.345 134 c HA 0.785 5.351 4.570 -0.005 0.000 0.323 134 c C -0.553 173.713 174.090 0.293 0.000 1.276 134 c CA -0.615 55.903 56.329 0.315 0.000 1.543 134 c CB 0.332 42.809 42.510 -0.055 0.000 2.211 134 c HN 0.843 nan 8.230 nan 0.000 0.493 135 L N 6.880 128.292 121.223 0.315 0.000 2.307 135 L HA 0.778 5.115 4.340 -0.005 0.000 0.284 135 L C -1.233 175.805 176.870 0.280 0.000 1.023 135 L CA -0.105 54.941 54.840 0.344 0.000 0.810 135 L CB 1.310 43.655 42.059 0.476 0.000 1.231 135 L HN 0.594 nan 8.230 nan 0.000 0.423 136 L N 5.281 126.649 121.223 0.242 0.000 2.294 136 L HA 0.530 4.867 4.340 -0.005 0.000 0.283 136 L C -0.417 176.695 176.870 0.403 0.000 1.015 136 L CA -0.078 54.870 54.840 0.181 0.000 0.831 136 L CB 1.116 43.136 42.059 -0.065 0.000 1.217 136 L HN 0.615 nan 8.230 nan 0.000 0.420 137 N N 2.858 121.790 118.700 0.386 0.000 2.400 137 N HA 0.368 5.105 4.740 -0.005 0.000 0.288 137 N C -0.725 174.985 175.510 0.334 0.000 1.024 137 N CA -0.324 52.945 53.050 0.366 0.000 0.894 137 N CB 0.862 39.567 38.487 0.364 0.000 1.173 137 N HN 0.383 nan 8.380 nan 0.000 0.487 138 N N 1.634 120.463 118.700 0.215 0.000 2.614 138 N HA -0.226 4.511 4.740 -0.005 0.000 0.276 138 N C -1.354 174.256 175.510 0.167 0.000 1.119 138 N CA 0.908 54.020 53.050 0.104 0.000 0.742 138 N CB -1.441 37.107 38.487 0.103 0.000 0.900 138 N HN 0.485 nan 8.380 nan 0.000 0.549 139 F N -1.140 118.865 119.950 0.092 0.000 2.611 139 F HA 0.837 5.361 4.527 -0.005 0.000 0.324 139 F C -0.622 175.330 175.800 0.253 0.000 1.061 139 F CA -1.401 56.628 58.000 0.049 0.000 0.954 139 F CB 1.530 40.387 39.000 -0.238 0.000 1.301 139 F HN 0.058 nan 8.300 nan 0.000 0.482 140 Y N 2.328 122.853 120.300 0.375 0.000 2.436 140 Y HA 0.530 5.076 4.550 -0.006 0.000 0.327 140 Y C -3.023 173.171 175.900 0.489 0.000 1.138 140 Y CA -2.267 56.065 58.100 0.387 0.000 1.042 140 Y CB 2.431 41.011 38.460 0.200 0.000 1.302 140 Y HN 0.524 nan 8.280 nan 0.000 0.439 141 P HA 0.234 nan 4.420 nan 0.000 0.279 141 P C 0.108 177.345 177.300 -0.106 0.000 1.282 141 P CA -0.167 62.407 63.100 -0.877 0.000 0.788 141 P CB 1.254 32.604 31.700 -0.584 0.000 1.139 142 R N -0.302 120.006 120.500 -0.321 0.000 2.120 142 R HA -0.109 4.228 4.340 -0.005 0.000 0.234 142 R C 0.153 176.486 176.300 0.056 0.000 1.123 142 R CA 1.175 57.048 56.100 -0.378 0.000 0.975 142 R CB -0.337 29.458 30.300 -0.841 0.000 0.866 142 R HN 0.467 nan 8.270 nan 0.000 0.446 143 E N 0.148 120.339 120.200 -0.016 0.000 2.415 143 E HA 0.258 4.605 4.350 -0.005 0.000 0.263 143 E C -1.004 175.641 176.600 0.075 0.000 0.995 143 E CA 0.617 57.017 56.400 -0.000 0.000 0.915 143 E CB 1.448 31.104 29.700 -0.074 0.000 0.951 143 E HN 0.401 nan 8.360 nan 0.000 0.449 144 A N 3.244 126.087 122.820 0.039 0.000 2.589 144 A HA 0.569 4.886 4.320 -0.005 0.000 0.296 144 A C -1.219 176.335 177.584 -0.050 0.000 1.062 144 A CA -0.899 51.127 52.037 -0.018 0.000 0.686 144 A CB 1.447 20.317 19.000 -0.217 0.000 1.282 144 A HN 0.435 nan 8.150 nan 0.000 0.404 145 K N 1.528 121.887 120.400 -0.069 0.000 2.292 145 K HA 0.701 5.018 4.320 -0.005 0.000 0.257 145 K C -1.708 174.837 176.600 -0.091 0.000 0.940 145 K CA -0.412 55.839 56.287 -0.060 0.000 0.811 145 K CB 1.686 34.155 32.500 -0.052 0.000 1.120 145 K HN 0.490 nan 8.250 nan 0.000 0.428 146 V N 4.512 124.377 119.914 -0.081 0.000 2.531 146 V HA 0.324 4.441 4.120 -0.005 0.000 0.301 146 V C -0.792 175.227 176.094 -0.126 0.000 1.034 146 V CA -0.813 61.398 62.300 -0.148 0.000 0.865 146 V CB 1.603 33.336 31.823 -0.150 0.000 0.995 146 V HN 0.828 nan 8.190 nan 0.000 0.424 147 Q N 2.709 122.400 119.800 -0.182 0.000 2.377 147 Q HA 0.520 4.857 4.340 -0.005 0.000 0.271 147 Q C -1.637 174.264 176.000 -0.165 0.000 1.077 147 Q CA -0.592 55.165 55.803 -0.077 0.000 0.820 147 Q CB 3.015 31.727 28.738 -0.042 0.000 1.347 147 Q HN 0.699 nan 8.270 nan 0.000 0.444 148 W N 1.296 122.594 121.300 -0.002 0.000 2.570 148 W HA 0.463 5.120 4.660 -0.006 0.000 0.337 148 W C -0.329 176.171 176.519 -0.031 0.000 1.067 148 W CA -0.420 56.925 57.345 0.001 0.000 1.229 148 W CB 1.461 30.938 29.460 0.029 0.000 1.355 148 W HN 0.270 nan 8.180 nan 0.000 0.555 149 K N 1.827 122.354 120.400 0.211 0.000 2.443 149 K HA 0.608 4.925 4.320 -0.005 0.000 0.252 149 K C -1.427 175.160 176.600 -0.022 0.000 0.933 149 K CA -0.906 55.413 56.287 0.055 0.000 0.792 149 K CB 2.400 34.890 32.500 -0.017 0.000 1.185 149 K HN 0.134 nan 8.250 nan 0.000 0.425 150 V N 3.158 122.990 119.914 -0.136 0.000 2.384 150 V HA 0.135 4.252 4.120 -0.005 0.000 0.287 150 V C -0.391 175.507 176.094 -0.327 0.000 1.020 150 V CA -0.622 61.453 62.300 -0.376 0.000 0.850 150 V CB 1.329 32.893 31.823 -0.432 0.000 0.987 150 V HN 0.862 nan 8.190 nan 0.000 0.436 151 D N 4.818 125.023 120.400 -0.326 0.000 2.686 151 D HA -0.194 4.442 4.640 -0.005 0.000 0.235 151 D C 0.923 177.156 176.300 -0.112 0.000 1.160 151 D CA 1.139 55.039 54.000 -0.166 0.000 0.645 151 D CB -0.798 39.969 40.800 -0.054 0.000 1.039 151 D HN 0.855 nan 8.370 nan 0.000 0.423 152 N N -3.255 115.377 118.700 -0.113 0.000 2.815 152 N HA -0.242 4.495 4.740 -0.005 0.000 0.247 152 N C 0.147 175.620 175.510 -0.062 0.000 1.030 152 N CA 1.488 54.492 53.050 -0.076 0.000 0.881 152 N CB -1.334 37.119 38.487 -0.057 0.000 1.134 152 N HN 0.623 nan 8.380 nan 0.000 0.582 153 A N 0.439 123.213 122.820 -0.076 0.000 2.274 153 A HA 0.607 4.924 4.320 -0.005 0.000 0.309 153 A C 0.352 177.914 177.584 -0.038 0.000 1.226 153 A CA -0.574 51.429 52.037 -0.056 0.000 0.853 153 A CB 0.761 19.720 19.000 -0.069 0.000 1.146 153 A HN 0.249 nan 8.150 nan 0.000 0.518 154 L N 2.433 123.646 121.223 -0.015 0.000 2.499 154 L HA 0.155 4.491 4.340 -0.005 0.000 0.273 154 L C 0.200 177.082 176.870 0.021 0.000 1.195 154 L CA 0.746 55.593 54.840 0.012 0.000 0.882 154 L CB 0.290 42.355 42.059 0.009 0.000 1.133 154 L HN 0.687 nan 8.230 nan 0.000 0.483 155 Q N 3.105 122.942 119.800 0.062 0.000 2.221 155 Q HA 0.522 4.858 4.340 -0.005 0.000 0.242 155 Q C -0.687 175.350 176.000 0.062 0.000 0.940 155 Q CA -0.330 55.505 55.803 0.053 0.000 0.896 155 Q CB 1.708 30.494 28.738 0.079 0.000 1.226 155 Q HN 0.720 nan 8.270 nan 0.000 0.463 156 S N -1.395 114.327 115.700 0.036 0.000 2.543 156 S HA 0.543 5.009 4.470 -0.005 0.000 0.271 156 S C 0.238 174.852 174.600 0.023 0.000 1.148 156 S CA 0.451 58.673 58.200 0.037 0.000 0.914 156 S CB 0.963 64.179 63.200 0.027 0.000 1.096 156 S HN 0.879 nan 8.310 nan 0.000 0.471 157 G N 3.764 112.581 108.800 0.027 0.000 2.179 157 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.260 157 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.260 157 G C 0.140 175.041 174.900 0.002 0.000 0.977 157 G CA 0.636 45.746 45.100 0.016 0.000 0.641 157 G HN 1.276 nan 8.290 nan 0.000 0.533 158 N N 0.133 118.826 118.700 -0.013 0.000 2.338 158 N HA 0.402 5.139 4.740 -0.005 0.000 0.251 158 N C 0.163 175.619 175.510 -0.090 0.000 1.199 158 N CA 0.558 53.579 53.050 -0.048 0.000 0.879 158 N CB 0.328 38.777 38.487 -0.064 0.000 1.159 158 N HN 0.950 nan 8.380 nan 0.000 0.514 159 S N -1.041 114.638 115.700 -0.036 0.000 2.569 159 S HA 0.631 5.097 4.470 -0.005 0.000 0.280 159 S C -1.081 173.554 174.600 0.058 0.000 1.111 159 S CA -0.770 57.419 58.200 -0.018 0.000 0.887 159 S CB 2.442 65.673 63.200 0.051 0.000 1.095 159 S HN 0.131 nan 8.310 nan 0.000 0.476 160 Q N 0.410 120.260 119.800 0.084 0.000 2.379 160 Q HA 0.482 4.819 4.340 -0.005 0.000 0.278 160 Q C -1.443 174.633 176.000 0.126 0.000 1.068 160 Q CA -0.645 55.210 55.803 0.087 0.000 0.816 160 Q CB 2.865 31.637 28.738 0.056 0.000 1.387 160 Q HN 0.773 nan 8.270 nan 0.000 0.413 161 E N 0.581 120.851 120.200 0.116 0.000 2.207 161 E HA 0.623 4.970 4.350 -0.005 0.000 0.270 161 E C -1.152 175.511 176.600 0.106 0.000 0.927 161 E CA -0.540 55.936 56.400 0.128 0.000 0.799 161 E CB 2.156 31.927 29.700 0.118 0.000 1.172 161 E HN 0.316 nan 8.360 nan 0.000 0.404 162 S N 0.960 116.731 115.700 0.119 0.000 2.547 162 S HA 0.446 4.913 4.470 -0.005 0.000 0.281 162 S C -1.398 173.279 174.600 0.128 0.000 1.118 162 S CA -0.663 57.601 58.200 0.106 0.000 0.947 162 S CB 2.029 65.287 63.200 0.096 0.000 1.053 162 S HN 0.278 nan 8.310 nan 0.000 0.482 163 V N 3.518 123.502 119.914 0.117 0.000 2.680 163 V HA 0.749 4.866 4.120 -0.005 0.000 0.309 163 V C 0.258 176.433 176.094 0.134 0.000 1.052 163 V CA -0.438 61.943 62.300 0.135 0.000 0.908 163 V CB 1.960 33.842 31.823 0.100 0.000 1.001 163 V HN 1.074 nan 8.190 nan 0.000 0.431 164 T N 3.084 117.731 114.554 0.155 0.000 2.788 164 T HA 0.436 4.783 4.350 -0.005 0.000 0.287 164 T C 0.086 174.899 174.700 0.187 0.000 1.007 164 T CA -0.484 61.702 62.100 0.143 0.000 1.005 164 T CB 0.805 69.737 68.868 0.107 0.000 1.012 164 T HN 0.687 nan 8.240 nan 0.000 0.530 165 E N 0.573 120.839 120.200 0.109 0.000 2.371 165 E HA 0.127 4.474 4.350 -0.005 0.000 0.257 165 E C 0.158 176.752 176.600 -0.011 0.000 1.134 165 E CA -0.384 56.074 56.400 0.098 0.000 0.919 165 E CB 0.590 30.280 29.700 -0.017 0.000 1.025 165 E HN 0.756 nan 8.360 nan 0.000 0.438 166 Q N 1.315 121.040 119.800 -0.125 0.000 2.286 166 Q HA -0.084 4.252 4.340 -0.005 0.000 0.290 166 Q C -0.581 175.256 176.000 -0.272 0.000 1.049 166 Q CA 0.230 55.726 55.803 -0.512 0.000 0.923 166 Q CB 0.399 28.902 28.738 -0.392 0.000 1.183 166 Q HN 0.331 nan 8.270 nan 0.000 0.383 167 D N 1.646 121.877 120.400 -0.282 0.000 2.455 167 D HA -0.016 4.621 4.640 -0.005 0.000 0.241 167 D C 0.304 176.536 176.300 -0.113 0.000 1.138 167 D CA 0.373 54.284 54.000 -0.149 0.000 0.877 167 D CB 0.922 41.647 40.800 -0.125 0.000 1.187 167 D HN 0.509 nan 8.370 nan 0.000 0.451 168 S N 2.356 118.016 115.700 -0.066 0.000 2.428 168 S HA -0.086 4.381 4.470 -0.005 0.000 0.230 168 S C 1.551 176.129 174.600 -0.037 0.000 1.014 168 S CA 0.556 58.731 58.200 -0.041 0.000 0.957 168 S CB -0.015 63.173 63.200 -0.020 0.000 0.784 168 S HN 0.497 nan 8.310 nan 0.000 0.499 169 K N 0.912 121.288 120.400 -0.040 0.000 2.078 169 K HA -0.047 4.269 4.320 -0.005 0.000 0.203 169 K C 1.099 177.671 176.600 -0.047 0.000 1.043 169 K CA 1.506 57.773 56.287 -0.033 0.000 0.960 169 K CB 0.068 32.554 32.500 -0.023 0.000 0.761 169 K HN 0.305 nan 8.250 nan 0.000 0.448 170 D N -1.216 119.148 120.400 -0.060 0.000 2.398 170 D HA 0.067 4.703 4.640 -0.005 0.000 0.210 170 D C -0.109 176.127 176.300 -0.107 0.000 1.094 170 D CA 0.117 54.077 54.000 -0.067 0.000 0.839 170 D CB 0.625 41.400 40.800 -0.042 0.000 0.963 170 D HN 0.055 nan 8.370 nan 0.000 0.506 171 S N -0.963 114.654 115.700 -0.139 0.000 3.380 171 S HA -0.198 4.269 4.470 -0.005 0.000 0.300 171 S C 0.643 175.102 174.600 -0.235 0.000 1.255 171 S CA 1.172 59.253 58.200 -0.199 0.000 0.963 171 S CB -2.599 60.471 63.200 -0.218 0.000 1.106 171 S HN 0.859 nan 8.310 nan 0.000 0.629 172 T N -1.436 112.987 114.554 -0.219 0.000 2.897 172 T HA 0.752 5.098 4.350 -0.005 0.000 0.278 172 T C -0.264 174.128 174.700 -0.512 0.000 0.981 172 T CA -0.602 61.372 62.100 -0.210 0.000 0.973 172 T CB 1.020 69.839 68.868 -0.083 0.000 1.092 172 T HN 0.181 nan 8.240 nan 0.000 0.543 173 Y N -0.923 119.164 120.300 -0.355 0.000 2.598 173 Y HA 0.653 5.200 4.550 -0.006 0.000 0.340 173 Y C 0.445 175.980 175.900 -0.608 0.000 1.038 173 Y CA -0.891 56.922 58.100 -0.479 0.000 1.100 173 Y CB 2.649 40.697 38.460 -0.686 0.000 1.281 173 Y HN 0.740 nan 8.280 nan 0.000 0.488 174 S N 1.669 117.322 115.700 -0.079 0.000 2.570 174 S HA 0.731 5.198 4.470 -0.005 0.000 0.286 174 S C -1.744 173.013 174.600 0.262 0.000 1.099 174 S CA -0.763 57.510 58.200 0.123 0.000 0.913 174 S CB 1.836 65.119 63.200 0.138 0.000 1.085 174 S HN 0.556 nan 8.310 nan 0.000 0.480 175 L N 2.246 123.721 121.223 0.419 0.000 2.445 175 L HA 0.751 5.088 4.340 -0.005 0.000 0.262 175 L C -0.832 176.193 176.870 0.258 0.000 0.974 175 L CA -0.286 54.755 54.840 0.336 0.000 0.822 175 L CB 2.016 44.327 42.059 0.420 0.000 1.339 175 L HN 0.782 nan 8.230 nan 0.000 0.409 176 S N 1.962 117.787 115.700 0.208 0.000 2.501 176 S HA 0.720 5.186 4.470 -0.005 0.000 0.301 176 S C -0.678 174.050 174.600 0.214 0.000 1.096 176 S CA -0.595 57.731 58.200 0.210 0.000 1.063 176 S CB 1.802 65.107 63.200 0.175 0.000 1.042 176 S HN 0.636 nan 8.310 nan 0.000 0.494 177 S N 1.766 117.632 115.700 0.275 0.000 2.519 177 S HA 0.662 5.129 4.470 -0.005 0.000 0.309 177 S C -0.963 173.924 174.600 0.479 0.000 1.100 177 S CA -0.454 57.960 58.200 0.358 0.000 1.059 177 S CB 1.002 64.430 63.200 0.380 0.000 1.008 177 S HN 0.813 nan 8.310 nan 0.000 0.478 178 T N 5.305 120.043 114.554 0.307 0.000 2.786 178 T HA 0.427 4.774 4.350 -0.005 0.000 0.283 178 T C -0.812 173.826 174.700 -0.104 0.000 0.992 178 T CA -0.409 61.775 62.100 0.139 0.000 0.954 178 T CB 1.006 69.918 68.868 0.073 0.000 0.934 178 T HN 0.558 nan 8.240 nan 0.000 0.440 179 L N 4.087 125.024 121.223 -0.476 0.000 2.264 179 L HA 0.557 4.894 4.340 -0.005 0.000 0.289 179 L C -0.185 176.470 176.870 -0.359 0.000 1.044 179 L CA 0.281 54.695 54.840 -0.710 0.000 0.807 179 L CB 0.923 42.111 42.059 -1.452 0.000 1.192 179 L HN 0.574 nan 8.230 nan 0.000 0.425 180 T N 6.650 121.069 114.554 -0.225 0.000 2.779 180 T HA 0.673 5.019 4.350 -0.005 0.000 0.280 180 T C -0.360 174.282 174.700 -0.097 0.000 0.987 180 T CA -0.323 61.694 62.100 -0.138 0.000 0.966 180 T CB 0.748 69.563 68.868 -0.089 0.000 0.933 180 T HN 0.446 nan 8.240 nan 0.000 0.442 181 L N 1.662 122.844 121.223 -0.067 0.000 2.327 181 L HA 0.654 4.991 4.340 -0.005 0.000 0.258 181 L C 0.610 177.488 176.870 0.014 0.000 1.024 181 L CA -1.323 53.517 54.840 -0.000 0.000 0.825 181 L CB 2.014 44.118 42.059 0.075 0.000 1.386 181 L HN 0.657 nan 8.230 nan 0.000 0.417 182 S N -0.737 114.991 115.700 0.048 0.000 2.593 182 S HA 0.122 4.589 4.470 -0.005 0.000 0.269 182 S C 0.776 175.431 174.600 0.091 0.000 1.334 182 S CA -0.436 57.794 58.200 0.050 0.000 1.015 182 S CB 1.249 64.481 63.200 0.053 0.000 0.912 182 S HN 0.767 nan 8.310 nan 0.000 0.541 183 K N 0.942 121.387 120.400 0.074 0.000 2.097 183 K HA -0.139 4.178 4.320 -0.005 0.000 0.206 183 K C 2.160 178.853 176.600 0.155 0.000 1.049 183 K CA 1.313 57.668 56.287 0.113 0.000 0.933 183 K CB -0.831 31.709 32.500 0.067 0.000 0.717 183 K HN 0.778 nan 8.250 nan 0.000 0.442 184 A N 1.512 124.397 122.820 0.108 0.000 1.877 184 A HA -0.185 4.131 4.320 -0.005 0.000 0.216 184 A C 1.746 179.403 177.584 0.123 0.000 1.186 184 A CA 1.947 54.040 52.037 0.093 0.000 0.620 184 A CB -0.555 18.482 19.000 0.062 0.000 0.822 184 A HN 0.368 nan 8.150 nan 0.000 0.443 185 D N -1.766 118.731 120.400 0.161 0.000 2.117 185 D HA -0.138 4.499 4.640 -0.005 0.000 0.198 185 D C 1.705 178.221 176.300 0.360 0.000 0.982 185 D CA 1.407 55.553 54.000 0.243 0.000 0.828 185 D CB -0.458 40.466 40.800 0.207 0.000 0.967 185 D HN 0.521 nan 8.370 nan 0.000 0.464 186 Y N 1.889 122.303 120.300 0.191 0.000 2.114 186 Y HA -0.212 4.335 4.550 -0.005 0.000 0.282 186 Y C 2.062 178.104 175.900 0.237 0.000 1.165 186 Y CA 1.750 59.976 58.100 0.211 0.000 1.148 186 Y CB -0.263 38.226 38.460 0.049 0.000 0.972 186 Y HN -0.010 nan 8.280 nan 0.000 0.504 187 E N -0.397 119.872 120.200 0.115 0.000 2.268 187 E HA -0.174 4.173 4.350 -0.005 0.000 0.195 187 E C 1.895 178.462 176.600 -0.054 0.000 0.995 187 E CA 0.931 57.330 56.400 -0.002 0.000 0.836 187 E CB -0.032 29.706 29.700 0.064 0.000 0.763 187 E HN 0.458 nan 8.360 nan 0.000 0.491 188 K N -0.428 119.935 120.400 -0.062 0.000 2.365 188 K HA 0.025 4.341 4.320 -0.005 0.000 0.197 188 K C 0.406 176.699 176.600 -0.511 0.000 1.042 188 K CA 0.448 56.567 56.287 -0.280 0.000 0.987 188 K CB 0.283 32.544 32.500 -0.398 0.000 0.779 188 K HN 0.154 nan 8.250 nan 0.000 0.484 189 H N -0.986 118.070 119.070 -0.023 0.000 2.710 189 H HA 0.199 4.752 4.556 -0.006 0.000 0.361 189 H C 0.417 175.703 175.328 -0.070 0.000 1.175 189 H CA -0.491 55.509 56.048 -0.080 0.000 1.206 189 H CB 2.195 31.858 29.762 -0.164 0.000 1.750 189 H HN -0.179 nan 8.280 nan 0.000 0.553 190 K N 0.733 121.122 120.400 -0.019 0.000 2.344 190 K HA 0.154 4.471 4.320 -0.005 0.000 0.200 190 K C -0.277 176.287 176.600 -0.061 0.000 1.132 190 K CA 0.407 56.695 56.287 0.003 0.000 0.935 190 K CB 0.839 33.334 32.500 -0.008 0.000 1.089 190 K HN 0.232 nan 8.250 nan 0.000 0.496 191 V N 2.691 122.440 119.914 -0.275 0.000 2.370 191 V HA 0.298 4.414 4.120 -0.005 0.000 0.279 191 V C -1.179 174.526 176.094 -0.647 0.000 1.029 191 V CA -0.644 61.471 62.300 -0.309 0.000 0.870 191 V CB 0.692 32.401 31.823 -0.189 0.000 0.984 191 V HN 0.100 nan 8.190 nan 0.000 0.451 192 Y N 2.857 122.892 120.300 -0.441 0.000 2.331 192 Y HA 0.765 5.312 4.550 -0.005 0.000 0.334 192 Y C 0.278 176.005 175.900 -0.288 0.000 0.960 192 Y CA -0.450 57.411 58.100 -0.399 0.000 1.130 192 Y CB 2.136 40.131 38.460 -0.774 0.000 1.164 192 Y HN 0.759 nan 8.280 nan 0.000 0.458 193 A N 1.970 124.823 122.820 0.055 0.000 2.475 193 A HA 0.791 5.108 4.320 -0.005 0.000 0.301 193 A C -1.074 176.448 177.584 -0.103 0.000 1.059 193 A CA -0.787 51.240 52.037 -0.016 0.000 0.710 193 A CB 0.606 19.562 19.000 -0.074 0.000 1.288 193 A HN 0.947 nan 8.150 nan 0.000 0.408 194 c N 0.533 118.927 118.600 -0.344 0.000 2.408 194 c HA 0.866 5.433 4.570 -0.005 0.000 0.321 194 c C -0.405 173.452 174.090 -0.388 0.000 1.245 194 c CA -0.622 55.296 56.329 -0.686 0.000 1.523 194 c CB 0.553 42.344 42.510 -1.199 0.000 2.178 194 c HN 0.978 nan 8.230 nan 0.000 0.488 195 E N 2.315 122.311 120.200 -0.341 0.000 2.165 195 E HA 0.648 4.995 4.350 -0.005 0.000 0.266 195 E C -1.305 175.169 176.600 -0.210 0.000 0.889 195 E CA -0.426 55.843 56.400 -0.217 0.000 0.756 195 E CB 1.738 31.347 29.700 -0.152 0.000 1.131 195 E HN 0.733 nan 8.360 nan 0.000 0.411 196 V N 3.688 123.493 119.914 -0.181 0.000 2.459 196 V HA 0.456 4.572 4.120 -0.005 0.000 0.295 196 V C 0.011 176.034 176.094 -0.118 0.000 1.029 196 V CA -0.610 61.589 62.300 -0.169 0.000 0.874 196 V CB 1.722 33.425 31.823 -0.200 0.000 0.985 196 V HN 0.853 nan 8.190 nan 0.000 0.438 197 T N 0.883 115.380 114.554 -0.095 0.000 2.863 197 T HA 0.718 5.065 4.350 -0.005 0.000 0.285 197 T C -0.932 173.759 174.700 -0.014 0.000 1.009 197 T CA -0.618 61.449 62.100 -0.056 0.000 0.989 197 T CB 1.981 70.814 68.868 -0.058 0.000 1.004 197 T HN 0.863 nan 8.240 nan 0.000 0.455 198 H N 1.156 120.157 119.070 -0.116 0.000 3.068 198 H HA 0.206 4.759 4.556 -0.005 0.000 0.342 198 H C 0.610 175.901 175.328 -0.061 0.000 1.284 198 H CA -0.344 55.635 56.048 -0.116 0.000 1.181 198 H CB 2.439 32.100 29.762 -0.169 0.000 1.898 198 H HN 0.840 nan 8.280 nan 0.000 0.540 199 Q N 2.329 121.716 119.800 -0.688 0.000 2.217 199 Q HA -0.086 4.251 4.340 -0.005 0.000 0.209 199 Q C 1.231 177.167 176.000 -0.107 0.000 0.988 199 Q CA 2.382 57.974 55.803 -0.352 0.000 0.878 199 Q CB -0.316 28.194 28.738 -0.379 0.000 0.909 199 Q HN 0.731 nan 8.270 nan 0.000 0.424 200 G N -0.192 108.668 108.800 0.100 0.000 2.985 200 G HA2 0.195 4.152 3.960 -0.005 0.000 0.209 200 G HA3 0.195 4.152 3.960 -0.005 0.000 0.209 200 G C 0.021 175.007 174.900 0.143 0.000 1.165 200 G CA -0.322 44.909 45.100 0.219 0.000 0.776 200 G HN 0.213 nan 8.290 nan 0.000 0.541 201 L N 1.327 122.614 121.223 0.106 0.000 2.307 201 L HA 0.253 4.590 4.340 -0.005 0.000 0.284 201 L C 1.468 178.345 176.870 0.012 0.000 1.023 201 L CA -0.598 54.268 54.840 0.044 0.000 0.810 201 L CB 2.147 44.222 42.059 0.025 0.000 1.231 201 L HN 0.163 nan 8.230 nan 0.000 0.423 202 S N -0.202 115.500 115.700 0.003 0.000 2.470 202 S HA 0.117 4.584 4.470 -0.005 0.000 0.225 202 S C 0.636 175.227 174.600 -0.015 0.000 1.006 202 S CA -0.178 58.019 58.200 -0.005 0.000 0.934 202 S CB 0.189 63.387 63.200 -0.003 0.000 0.778 202 S HN 0.515 nan 8.310 nan 0.000 0.517 203 S N 2.004 117.692 115.700 -0.019 0.000 2.546 203 S HA 0.627 5.094 4.470 -0.005 0.000 0.274 203 S C -2.980 171.597 174.600 -0.037 0.000 1.121 203 S CA -1.188 56.996 58.200 -0.028 0.000 0.887 203 S CB 1.644 64.828 63.200 -0.028 0.000 1.094 203 S HN 0.075 nan 8.310 nan 0.000 0.474 204 P HA 0.183 nan 4.420 nan 0.000 0.267 204 P C -1.180 176.078 177.300 -0.071 0.000 1.200 204 P CA -0.236 62.828 63.100 -0.061 0.000 0.772 204 P CB 0.375 32.037 31.700 -0.064 0.000 0.855 205 V N 3.430 123.290 119.914 -0.091 0.000 2.398 205 V HA 0.331 4.448 4.120 -0.005 0.000 0.286 205 V C 0.197 176.216 176.094 -0.125 0.000 1.026 205 V CA -0.061 62.177 62.300 -0.104 0.000 0.868 205 V CB 1.767 33.521 31.823 -0.116 0.000 0.982 205 V HN 0.518 nan 8.190 nan 0.000 0.443 206 T N 5.705 120.191 114.554 -0.114 0.000 2.792 206 T HA 0.482 4.829 4.350 -0.005 0.000 0.280 206 T C -0.449 174.182 174.700 -0.115 0.000 0.990 206 T CA -0.754 61.272 62.100 -0.122 0.000 0.960 206 T CB 1.108 69.917 68.868 -0.097 0.000 0.939 206 T HN 0.375 nan 8.240 nan 0.000 0.439 207 K N 2.364 122.687 120.400 -0.127 0.000 2.221 207 K HA 0.759 5.076 4.320 -0.005 0.000 0.258 207 K C -0.270 176.307 176.600 -0.039 0.000 0.944 207 K CA -0.626 55.609 56.287 -0.087 0.000 0.823 207 K CB 2.029 34.463 32.500 -0.109 0.000 1.113 207 K HN 0.819 nan 8.250 nan 0.000 0.431 208 S N 1.203 116.913 115.700 0.017 0.000 2.625 208 S HA 0.831 5.298 4.470 -0.005 0.000 0.271 208 S C -1.025 173.664 174.600 0.148 0.000 1.161 208 S CA -0.900 57.316 58.200 0.027 0.000 0.820 208 S CB 1.240 64.415 63.200 -0.042 0.000 1.137 208 S HN 0.478 nan 8.310 nan 0.000 0.470 209 F N -0.839 119.196 119.950 0.142 0.000 2.668 209 F HA 0.728 5.251 4.527 -0.005 0.000 0.309 209 F C -1.386 174.528 175.800 0.189 0.000 1.117 209 F CA -1.043 57.042 58.000 0.142 0.000 0.951 209 F CB 0.944 40.032 39.000 0.147 0.000 1.323 209 F HN 0.523 nan 8.300 nan 0.000 0.451 210 N N 1.808 120.713 118.700 0.342 0.000 2.400 210 N HA 0.288 5.025 4.740 -0.005 0.000 0.288 210 N C -0.892 174.882 175.510 0.440 0.000 1.024 210 N CA -0.707 52.489 53.050 0.244 0.000 0.894 210 N CB 2.135 40.713 38.487 0.151 0.000 1.173 210 N HN 0.804 nan 8.380 nan 0.000 0.487 211 R N 1.107 121.848 120.500 0.401 0.000 2.538 211 R HA 0.103 4.440 4.340 -0.005 0.000 0.282 211 R C 0.441 176.869 176.300 0.213 0.000 1.009 211 R CA 0.547 56.860 56.100 0.354 0.000 1.063 211 R CB -0.103 30.246 30.300 0.081 0.000 0.945 211 R HN 0.741 nan 8.270 nan 0.000 0.414 212 G N 3.404 112.321 108.800 0.196 0.000 2.325 212 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.274 212 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.274 212 G C -0.311 174.655 174.900 0.109 0.000 0.921 212 G CA 1.023 46.197 45.100 0.123 0.000 1.340 212 G HN 0.944 nan 8.290 nan 0.000 0.447 213 E N 0.000 120.269 120.200 0.116 0.000 2.725 213 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 213 E CA 0.000 56.460 56.400 0.099 0.000 0.976 213 E CB 0.000 29.764 29.700 0.107 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440