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 3p7t_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.102 176.117 -0.025 0.000 1.063 1 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 1 I CB 0.000 37.803 38.000 -0.329 0.000 1.214 2 T N 4.019 118.555 114.554 -0.030 0.000 2.780 2 T HA 0.736 5.086 4.350 -0.000 0.000 0.294 2 T C 0.048 174.742 174.700 -0.010 0.000 0.949 2 T CA 0.252 62.349 62.100 -0.005 0.000 1.074 2 T CB 1.151 70.018 68.868 -0.003 0.000 0.910 2 T HN 0.925 nan 8.240 nan 0.000 0.501 3 G N 1.956 110.766 108.800 0.017 0.000 2.340 3 G HA2 0.495 4.455 3.960 -0.000 0.000 0.299 3 G HA3 0.495 4.455 3.960 -0.000 0.000 0.299 3 G C -0.806 174.138 174.900 0.073 0.000 1.291 3 G CA -0.908 44.214 45.100 0.038 0.000 0.841 3 G HN 0.700 nan 8.290 nan 0.000 0.500 4 T N -0.110 114.518 114.554 0.123 0.000 2.909 4 T HA 0.582 4.932 4.350 -0.000 0.000 0.289 4 T C 0.478 175.259 174.700 0.134 0.000 1.005 4 T CA -0.321 61.850 62.100 0.119 0.000 1.084 4 T CB 1.440 70.388 68.868 0.133 0.000 0.975 4 T HN 0.581 nan 8.240 nan 0.000 0.509 5 S N 2.587 118.342 115.700 0.092 0.000 2.510 5 S HA 0.457 4.927 4.470 -0.000 0.000 0.279 5 S C 0.864 175.530 174.600 0.110 0.000 1.284 5 S CA -0.787 57.465 58.200 0.086 0.000 1.059 5 S CB 0.101 63.326 63.200 0.041 0.000 0.901 5 S HN 0.961 nan 8.310 nan 0.000 0.491 6 T N -0.776 113.868 114.554 0.149 0.000 2.888 6 T HA 0.749 5.099 4.350 -0.000 0.000 0.288 6 T C -0.755 174.017 174.700 0.120 0.000 1.063 6 T CA -0.857 61.342 62.100 0.165 0.000 1.010 6 T CB 1.106 70.161 68.868 0.312 0.000 1.214 6 T HN 0.249 nan 8.240 nan 0.000 0.533 7 V N 0.927 120.895 119.914 0.089 0.000 2.447 7 V HA 0.721 4.841 4.120 -0.000 0.000 0.292 7 V C 0.721 176.835 176.094 0.033 0.000 1.021 7 V CA -0.530 61.801 62.300 0.052 0.000 0.850 7 V CB 1.052 32.894 31.823 0.031 0.000 1.005 7 V HN 1.298 nan 8.190 nan 0.000 0.426 8 G N 2.374 111.199 108.800 0.041 0.000 2.531 8 G HA2 0.712 4.672 3.960 -0.000 0.000 0.313 8 G HA3 0.712 4.672 3.960 -0.000 0.000 0.313 8 G C -1.145 173.762 174.900 0.012 0.000 1.238 8 G CA -0.711 44.428 45.100 0.066 0.000 0.994 8 G HN 0.767 nan 8.290 nan 0.000 0.493 9 V N -0.822 119.099 119.914 0.011 0.000 2.888 9 V HA 0.925 5.045 4.120 -0.000 0.000 0.309 9 V C 0.083 175.934 176.094 -0.406 0.000 1.114 9 V CA 0.596 62.828 62.300 -0.113 0.000 0.940 9 V CB 1.724 33.545 31.823 -0.003 0.000 1.021 9 V HN 1.617 nan 8.190 nan 0.000 0.426 10 G N 4.866 113.319 108.800 -0.578 0.000 2.619 10 G HA2 0.594 4.554 3.960 -0.000 0.000 0.305 10 G HA3 0.594 4.554 3.960 -0.000 0.000 0.305 10 G C -1.734 172.868 174.900 -0.496 0.000 1.330 10 G CA -0.975 43.550 45.100 -0.959 0.000 0.789 10 G HN 0.755 nan 8.290 nan 0.000 0.487 11 R N -0.633 119.709 120.500 -0.263 0.000 2.514 11 R HA 0.585 4.925 4.340 -0.000 0.000 0.301 11 R C 0.618 176.850 176.300 -0.112 0.000 0.962 11 R CA -0.193 55.878 56.100 -0.048 0.000 0.882 11 R CB 1.822 32.212 30.300 0.150 0.000 1.143 11 R HN 0.738 nan 8.270 nan 0.000 0.452 12 G N 0.474 109.188 108.800 -0.144 0.000 2.621 12 G HA2 0.133 4.093 3.960 -0.000 0.000 0.271 12 G HA3 0.133 4.093 3.960 -0.000 0.000 0.271 12 G C 1.063 175.927 174.900 -0.059 0.000 1.236 12 G CA -0.643 44.366 45.100 -0.152 0.000 0.958 12 G HN 0.387 nan 8.290 nan 0.000 0.512 13 V N 0.034 119.921 119.914 -0.045 0.000 2.317 13 V HA -0.182 3.938 4.120 -0.000 0.000 0.251 13 V C 2.429 178.540 176.094 0.028 0.000 1.065 13 V CA 1.579 63.882 62.300 0.004 0.000 1.049 13 V CB -0.613 31.218 31.823 0.014 0.000 0.651 13 V HN 0.477 nan 8.190 nan 0.000 0.450 14 L N 0.200 121.439 121.223 0.026 0.000 2.627 14 L HA 0.353 4.693 4.340 -0.000 0.000 0.232 14 L C 1.569 178.453 176.870 0.022 0.000 1.150 14 L CA 0.681 55.538 54.840 0.030 0.000 0.917 14 L CB -0.560 41.519 42.059 0.033 0.000 1.104 14 L HN 0.543 nan 8.230 nan 0.000 0.445 15 G N 0.679 109.492 108.800 0.022 0.000 2.143 15 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.249 15 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.249 15 G C -0.142 174.772 174.900 0.023 0.000 0.981 15 G CA 0.223 45.343 45.100 0.033 0.000 0.665 15 G HN 0.551 nan 8.290 nan 0.000 0.528 16 D N 0.039 120.434 120.400 -0.008 0.000 2.225 16 D HA 0.438 5.078 4.640 -0.000 0.000 0.248 16 D C 0.190 176.456 176.300 -0.056 0.000 1.096 16 D CA -0.516 53.465 54.000 -0.031 0.000 0.863 16 D CB 1.249 42.016 40.800 -0.056 0.000 1.156 16 D HN 0.401 nan 8.370 nan 0.000 0.450 17 Q N 1.474 121.264 119.800 -0.017 0.000 2.267 17 Q HA 0.252 4.592 4.340 -0.000 0.000 0.255 17 Q C -0.535 175.403 176.000 -0.104 0.000 0.923 17 Q CA -0.535 55.270 55.803 0.004 0.000 0.925 17 Q CB 0.706 29.516 28.738 0.120 0.000 1.195 17 Q HN 0.567 nan 8.270 nan 0.000 0.417 18 K N 2.321 122.615 120.400 -0.176 0.000 2.556 18 K HA 0.416 4.736 4.320 -0.000 0.000 0.274 18 K C -1.245 175.267 176.600 -0.148 0.000 0.966 18 K CA -0.975 55.172 56.287 -0.234 0.000 0.865 18 K CB 0.964 33.099 32.500 -0.608 0.000 1.444 18 K HN 0.429 nan 8.250 nan 0.000 0.433 19 N N 1.741 120.419 118.700 -0.036 0.000 2.524 19 N HA 0.423 5.163 4.740 -0.000 0.000 0.283 19 N C -0.135 175.409 175.510 0.056 0.000 1.142 19 N CA -0.397 52.656 53.050 0.004 0.000 0.984 19 N CB 0.807 39.316 38.487 0.036 0.000 1.155 19 N HN 0.583 nan 8.380 nan 0.000 0.467 20 I N -1.631 118.932 120.570 -0.011 0.000 2.647 20 I HA 0.477 4.647 4.170 -0.000 0.000 0.295 20 I C -0.820 175.297 176.117 -0.000 0.000 1.078 20 I CA -0.925 60.375 61.300 -0.001 0.000 1.048 20 I CB 1.727 39.653 38.000 -0.124 0.000 1.239 20 I HN 0.215 nan 8.210 nan 0.000 0.421 21 N N 3.355 122.075 118.700 0.032 0.000 2.430 21 N HA 0.495 5.235 4.740 -0.000 0.000 0.265 21 N C -0.017 175.552 175.510 0.099 0.000 1.100 21 N CA -0.027 53.045 53.050 0.038 0.000 0.961 21 N CB 1.308 39.781 38.487 -0.024 0.000 1.075 21 N HN 0.812 nan 8.380 nan 0.000 0.478 22 T N -1.415 113.199 114.554 0.098 0.000 2.807 22 T HA 0.626 4.975 4.350 -0.000 0.000 0.277 22 T C -0.309 174.504 174.700 0.189 0.000 1.006 22 T CA -0.767 61.421 62.100 0.146 0.000 1.006 22 T CB 1.681 70.693 68.868 0.241 0.000 1.274 22 T HN 0.177 nan 8.240 nan 0.000 0.569 23 T N 1.025 115.735 114.554 0.260 0.000 2.916 23 T HA 0.487 4.837 4.350 -0.000 0.000 0.298 23 T C -2.038 172.858 174.700 0.327 0.000 1.031 23 T CA -0.483 61.759 62.100 0.238 0.000 0.993 23 T CB 1.134 70.085 68.868 0.138 0.000 1.045 23 T HN 0.638 nan 8.240 nan 0.000 0.454 24 Y N 2.265 122.633 120.300 0.114 0.000 2.331 24 Y HA 0.617 5.167 4.550 -0.000 0.000 0.338 24 Y C -0.095 175.802 175.900 -0.004 0.000 0.976 24 Y CA -0.539 57.531 58.100 -0.050 0.000 1.137 24 Y CB 1.264 39.613 38.460 -0.185 0.000 1.172 24 Y HN 0.564 nan 8.280 nan 0.000 0.478 25 S N 4.767 120.009 115.700 -0.763 0.000 2.397 25 S HA 0.360 4.829 4.470 -0.000 0.000 0.190 25 S C 0.064 174.331 174.600 -0.554 0.000 1.100 25 S CA 0.294 58.129 58.200 -0.609 0.000 1.150 25 S CB -0.268 62.839 63.200 -0.155 0.000 1.302 25 S HN 1.034 nan 8.310 nan 0.000 0.417 26 T N 2.042 116.029 114.554 -0.945 0.000 12.892 26 T HA -0.266 4.084 4.350 -0.000 0.000 0.418 26 T C 0.023 174.372 174.700 -0.585 0.000 1.450 26 T CA 2.094 63.866 62.100 -0.546 0.000 2.382 26 T CB -1.565 67.159 68.868 -0.239 0.000 2.816 26 T HN 0.675 nan 8.240 nan 0.000 0.702 27 Y N -0.231 119.820 120.300 -0.415 0.000 2.602 27 Y HA 0.618 5.168 4.550 -0.000 0.000 0.330 27 Y C -0.107 175.513 175.900 -0.467 0.000 1.114 27 Y CA -1.224 56.638 58.100 -0.397 0.000 1.182 27 Y CB 0.883 39.001 38.460 -0.569 0.000 1.305 27 Y HN 0.222 nan 8.280 nan 0.000 0.502 28 Y N 0.920 121.273 120.300 0.089 0.000 2.341 28 Y HA 0.331 4.881 4.550 -0.000 0.000 0.340 28 Y C -0.942 174.991 175.900 0.054 0.000 0.997 28 Y CA -0.646 57.567 58.100 0.187 0.000 1.149 28 Y CB 0.245 38.868 38.460 0.271 0.000 1.171 28 Y HN 0.391 nan 8.280 nan 0.000 0.494 29 Y N 2.293 122.793 120.300 0.333 0.000 2.419 29 Y HA 0.383 4.933 4.550 -0.000 0.000 0.328 29 Y C 0.013 175.989 175.900 0.127 0.000 1.162 29 Y CA -1.143 57.093 58.100 0.226 0.000 1.174 29 Y CB 1.096 39.620 38.460 0.107 0.000 1.228 29 Y HN 0.406 nan 8.280 nan 0.000 0.473 30 L N 3.472 124.798 121.223 0.171 0.000 2.415 30 L HA 0.188 4.527 4.340 -0.000 0.000 0.269 30 L C -0.324 176.446 176.870 -0.168 0.000 1.244 30 L CA 0.308 54.953 54.840 -0.325 0.000 1.113 30 L CB -0.392 41.286 42.059 -0.636 0.000 1.352 30 L HN 0.554 nan 8.230 nan 0.000 0.433 31 Q N 1.976 121.749 119.800 -0.045 0.000 2.295 31 Q HA 0.177 4.517 4.340 -0.000 0.000 0.259 31 Q C -1.486 174.450 176.000 -0.106 0.000 0.966 31 Q CA -0.696 55.004 55.803 -0.171 0.000 0.763 31 Q CB 2.132 30.744 28.738 -0.209 0.000 1.283 31 Q HN 0.294 nan 8.270 nan 0.000 0.445 32 D N 3.090 123.393 120.400 -0.163 0.000 2.412 32 D HA 0.194 4.833 4.640 -0.000 0.000 0.224 32 D C -0.229 175.921 176.300 -0.250 0.000 1.093 32 D CA -0.196 53.705 54.000 -0.166 0.000 0.850 32 D CB 0.843 41.470 40.800 -0.288 0.000 1.046 32 D HN 0.674 nan 8.370 nan 0.000 0.507 33 N N 1.190 119.792 118.700 -0.165 0.000 2.461 33 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 33 N C 1.374 176.808 175.510 -0.127 0.000 1.134 33 N CA 0.566 53.533 53.050 -0.138 0.000 0.878 33 N CB 0.420 38.864 38.487 -0.072 0.000 0.972 33 N HN 0.459 nan 8.380 nan 0.000 0.456 34 T N -2.085 112.380 114.554 -0.149 0.000 3.081 34 T HA 0.153 4.503 4.350 -0.000 0.000 0.255 34 T C 0.668 175.247 174.700 -0.202 0.000 1.113 34 T CA 0.069 62.087 62.100 -0.135 0.000 1.082 34 T CB 0.168 68.969 68.868 -0.111 0.000 0.939 34 T HN -0.011 nan 8.240 nan 0.000 0.506 35 R N 0.931 121.233 120.500 -0.330 0.000 2.409 35 R HA 0.563 4.903 4.340 -0.000 0.000 0.313 35 R C 1.108 177.100 176.300 -0.513 0.000 0.953 35 R CA -0.172 55.551 56.100 -0.629 0.000 0.849 35 R CB 1.433 31.098 30.300 -1.059 0.000 1.171 35 R HN 0.336 nan 8.270 nan 0.000 0.458 36 G N 2.714 111.351 108.800 -0.272 0.000 2.614 36 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.303 36 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.303 36 G C 0.041 174.920 174.900 -0.036 0.000 1.270 36 G CA 0.423 45.496 45.100 -0.046 0.000 0.988 36 G HN 0.671 nan 8.290 nan 0.000 0.551 37 D N 3.000 123.412 120.400 0.019 0.000 2.370 37 D HA 0.451 5.091 4.640 -0.000 0.000 0.230 37 D C 1.123 177.522 176.300 0.166 0.000 1.143 37 D CA 1.537 55.582 54.000 0.076 0.000 0.834 37 D CB -0.228 40.623 40.800 0.086 0.000 0.944 37 D HN 1.606 nan 8.370 nan 0.000 0.504 38 G N 0.675 109.492 108.800 0.030 0.000 2.640 38 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 38 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 38 G C -0.935 173.926 174.900 -0.064 0.000 1.229 38 G CA -0.995 44.032 45.100 -0.121 0.000 0.796 38 G HN 0.130 nan 8.290 nan 0.000 0.654 39 I N 0.744 121.131 120.570 -0.306 0.000 2.406 39 I HA 0.611 4.781 4.170 -0.000 0.000 0.290 39 I C -0.660 175.355 176.117 -0.170 0.000 0.999 39 I CA -0.697 60.542 61.300 -0.102 0.000 1.124 39 I CB 1.531 39.392 38.000 -0.231 0.000 1.289 39 I HN 0.321 nan 8.210 nan 0.000 0.441 40 F N 3.124 123.188 119.950 0.190 0.000 2.518 40 F HA 0.484 5.011 4.527 -0.000 0.000 0.323 40 F C 0.157 176.076 175.800 0.198 0.000 1.129 40 F CA -0.647 57.444 58.000 0.151 0.000 0.920 40 F CB 2.212 41.279 39.000 0.112 0.000 1.160 40 F HN 0.214 nan 8.300 nan 0.000 0.440 41 T N 2.745 117.432 114.554 0.221 0.000 2.807 41 T HA 0.593 4.943 4.350 -0.000 0.000 0.279 41 T C -1.243 173.541 174.700 0.140 0.000 0.993 41 T CA -0.657 61.587 62.100 0.240 0.000 0.970 41 T CB 0.873 69.820 68.868 0.131 0.000 0.950 41 T HN 0.263 nan 8.240 nan 0.000 0.441 42 Y N 0.609 121.098 120.300 0.315 0.000 2.562 42 Y HA 0.525 5.075 4.550 -0.000 0.000 0.343 42 Y C 0.072 176.218 175.900 0.410 0.000 1.025 42 Y CA -1.385 56.913 58.100 0.330 0.000 1.082 42 Y CB 1.259 39.844 38.460 0.208 0.000 1.264 42 Y HN 0.462 nan 8.280 nan 0.000 0.478 43 D N 0.563 121.265 120.400 0.503 0.000 2.329 43 D HA 0.440 5.080 4.640 -0.000 0.000 0.232 43 D C 0.226 176.671 176.300 0.242 0.000 1.088 43 D CA -0.148 54.073 54.000 0.369 0.000 0.835 43 D CB 1.724 42.526 40.800 0.004 0.000 1.078 43 D HN 0.682 nan 8.370 nan 0.000 0.495 44 A N 3.869 126.839 122.820 0.250 0.000 2.169 44 A HA 0.030 4.350 4.320 -0.000 0.000 0.212 44 A C 0.949 178.589 177.584 0.093 0.000 1.153 44 A CA 0.275 52.417 52.037 0.175 0.000 0.756 44 A CB -0.337 18.805 19.000 0.236 0.000 0.813 44 A HN 0.762 nan 8.150 nan 0.000 0.471 45 K N -2.485 117.940 120.400 0.041 0.000 3.071 45 K HA -0.273 4.047 4.320 -0.000 0.000 0.265 45 K C -0.482 176.042 176.600 -0.127 0.000 1.060 45 K CA 0.652 56.859 56.287 -0.134 0.000 0.767 45 K CB -2.229 30.228 32.500 -0.072 0.000 1.241 45 K HN 0.594 nan 8.250 nan 0.000 0.486 46 Y N -3.415 116.970 120.300 0.143 0.000 4.798 46 Y HA -0.358 4.191 4.550 -0.001 0.000 0.237 46 Y C 0.840 176.719 175.900 -0.034 0.000 1.017 46 Y CA 1.144 59.286 58.100 0.070 0.000 2.010 46 Y CB -1.575 36.925 38.460 0.065 0.000 1.582 46 Y HN 0.275 nan 8.280 nan 0.000 0.621 47 R N -0.134 120.397 120.500 0.052 0.000 2.719 47 R HA 0.705 5.045 4.340 -0.000 0.000 0.233 47 R C 1.384 177.553 176.300 -0.218 0.000 1.257 47 R CA 0.267 56.335 56.100 -0.054 0.000 1.109 47 R CB 0.206 30.498 30.300 -0.013 0.000 1.447 47 R HN 0.208 nan 8.270 nan 0.000 0.537 48 T N -4.010 110.411 114.554 -0.222 0.000 3.091 48 T HA 0.055 4.405 4.350 -0.000 0.000 0.277 48 T C 0.375 175.099 174.700 0.040 0.000 0.996 48 T CA -0.418 61.518 62.100 -0.274 0.000 0.897 48 T CB -0.137 68.521 68.868 -0.349 0.000 1.109 48 T HN 0.585 nan 8.240 nan 0.000 0.534 49 T N 1.854 116.417 114.554 0.016 0.000 2.794 49 T HA 0.654 5.004 4.350 -0.000 0.000 0.296 49 T C -0.166 174.559 174.700 0.041 0.000 0.949 49 T CA -0.688 61.429 62.100 0.028 0.000 1.101 49 T CB 0.626 69.498 68.868 0.006 0.000 0.905 49 T HN 0.308 nan 8.240 nan 0.000 0.516 50 L N 4.806 126.037 121.223 0.015 0.000 2.342 50 L HA 0.460 4.799 4.340 -0.000 0.000 0.271 50 L C -0.845 175.955 176.870 -0.118 0.000 1.008 50 L CA -2.240 52.573 54.840 -0.046 0.000 0.818 50 L CB 2.101 44.115 42.059 -0.074 0.000 1.296 50 L HN 0.529 nan 8.230 nan 0.000 0.427 51 P HA 0.155 nan 4.420 nan 0.000 0.240 51 P C 0.557 177.782 177.300 -0.124 0.000 1.190 51 P CA 0.672 63.570 63.100 -0.337 0.000 0.781 51 P CB 0.725 31.884 31.700 -0.901 0.000 0.931 52 G N 0.096 108.888 108.800 -0.013 0.000 2.512 52 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.210 52 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.210 52 G C -0.844 174.188 174.900 0.219 0.000 1.295 52 G CA -0.297 44.867 45.100 0.108 0.000 0.934 52 G HN 0.286 nan 8.290 nan 0.000 0.554 53 S N -0.117 115.732 115.700 0.248 0.000 2.489 53 S HA 0.587 5.057 4.470 -0.000 0.000 0.291 53 S C 0.172 174.954 174.600 0.303 0.000 1.151 53 S CA -0.470 57.871 58.200 0.235 0.000 1.082 53 S CB 1.755 64.996 63.200 0.068 0.000 1.019 53 S HN 1.278 nan 8.310 nan 0.000 0.492 54 L N 4.295 125.628 121.223 0.184 0.000 2.601 54 L HA 0.046 4.386 4.340 -0.000 0.000 0.277 54 L C 0.029 177.003 176.870 0.172 0.000 1.219 54 L CA 0.180 54.943 54.840 -0.128 0.000 0.915 54 L CB -0.063 41.927 42.059 -0.115 0.000 1.160 54 L HN 0.770 nan 8.230 nan 0.000 0.494 55 W N 7.067 128.371 121.300 0.007 0.000 2.397 55 W HA 0.394 5.055 4.660 0.001 0.000 0.327 55 W C -0.583 175.984 176.519 0.079 0.000 1.421 55 W CA -0.214 57.173 57.345 0.071 0.000 1.288 55 W CB 0.521 30.005 29.460 0.040 0.000 1.312 55 W HN 0.745 nan 8.180 nan 0.000 0.559 56 A N 6.000 128.739 122.820 -0.134 0.000 2.343 56 A HA 0.398 4.718 4.320 -0.000 0.000 0.316 56 A C -1.135 176.302 177.584 -0.245 0.000 1.104 56 A CA -0.563 51.227 52.037 -0.411 0.000 0.768 56 A CB 1.385 19.918 19.000 -0.778 0.000 1.213 56 A HN 0.601 nan 8.150 nan 0.000 0.456 57 D N 2.162 122.557 120.400 -0.008 0.000 2.879 57 D HA 0.503 5.143 4.640 -0.000 0.000 0.236 57 D C 0.816 177.267 176.300 0.252 0.000 1.171 57 D CA 0.127 54.168 54.000 0.069 0.000 0.868 57 D CB 2.367 43.090 40.800 -0.129 0.000 1.598 57 D HN 0.433 nan 8.370 nan 0.000 0.497 58 A N 3.195 126.155 122.820 0.234 0.000 1.969 58 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 58 A C 1.151 178.888 177.584 0.254 0.000 1.169 58 A CA 1.888 54.078 52.037 0.255 0.000 0.635 58 A CB -0.045 19.045 19.000 0.150 0.000 0.810 58 A HN 0.670 nan 8.150 nan 0.000 0.445 59 D N -4.347 116.088 120.400 0.059 0.000 2.520 59 D HA 0.078 4.718 4.640 -0.000 0.000 0.223 59 D C 0.380 176.403 176.300 -0.461 0.000 1.186 59 D CA 0.231 54.180 54.000 -0.084 0.000 0.821 59 D CB -0.592 40.167 40.800 -0.068 0.000 1.072 59 D HN 0.142 nan 8.370 nan 0.000 0.518 60 N N 0.089 118.436 118.700 -0.589 0.000 2.800 60 N HA -0.194 4.545 4.740 -0.000 0.000 0.250 60 N C -1.131 174.180 175.510 -0.332 0.000 1.078 60 N CA 0.793 53.499 53.050 -0.573 0.000 0.804 60 N CB -1.143 36.715 38.487 -1.049 0.000 1.135 60 N HN 0.543 nan 8.380 nan 0.000 0.565 61 Q N -0.642 118.877 119.800 -0.467 0.000 2.316 61 Q HA 0.479 4.819 4.340 -0.000 0.000 0.264 61 Q C -0.636 175.070 176.000 -0.490 0.000 0.987 61 Q CA -0.419 55.224 55.803 -0.266 0.000 0.852 61 Q CB 0.805 29.554 28.738 0.019 0.000 1.287 61 Q HN 0.225 nan 8.270 nan 0.000 0.448 62 F N 1.902 121.619 119.950 -0.388 0.000 2.597 62 F HA 0.316 4.843 4.527 -0.000 0.000 0.336 62 F C -0.183 175.411 175.800 -0.343 0.000 1.432 62 F CA -0.319 57.517 58.000 -0.274 0.000 1.120 62 F CB 0.333 39.157 39.000 -0.294 0.000 1.253 62 F HN 0.555 nan 8.300 nan 0.000 0.546 63 F N 0.439 120.456 119.950 0.112 0.000 2.678 63 F HA 0.430 4.957 4.527 -0.000 0.000 0.305 63 F C 1.502 177.356 175.800 0.090 0.000 1.090 63 F CA -0.480 57.568 58.000 0.079 0.000 1.272 63 F CB -0.234 38.791 39.000 0.041 0.000 1.060 63 F HN 0.138 nan 8.300 nan 0.000 0.576 64 A N 0.299 123.277 122.820 0.264 0.000 2.386 64 A HA 0.328 4.648 4.320 -0.000 0.000 0.248 64 A C 1.595 179.326 177.584 0.245 0.000 1.082 64 A CA 0.401 52.581 52.037 0.238 0.000 0.789 64 A CB 0.179 19.324 19.000 0.241 0.000 1.025 64 A HN 0.343 nan 8.150 nan 0.000 0.490 65 S N 0.865 116.702 115.700 0.228 0.000 2.382 65 S HA -0.253 4.217 4.470 -0.000 0.000 0.228 65 S C 1.689 176.470 174.600 0.300 0.000 1.027 65 S CA 1.776 60.108 58.200 0.221 0.000 0.991 65 S CB -0.797 62.516 63.200 0.188 0.000 0.823 65 S HN 0.817 nan 8.310 nan 0.000 0.469 66 Y N 2.969 123.417 120.300 0.248 0.000 2.315 66 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 66 Y C 1.587 177.798 175.900 0.517 0.000 1.154 66 Y CA 1.795 60.114 58.100 0.365 0.000 1.229 66 Y CB -0.437 38.168 38.460 0.242 0.000 0.980 66 Y HN 0.240 nan 8.280 nan 0.000 0.540 67 D N -0.327 120.342 120.400 0.448 0.000 2.183 67 D HA -0.116 4.524 4.640 -0.000 0.000 0.203 67 D C 2.302 178.555 176.300 -0.078 0.000 0.969 67 D CA 1.104 55.261 54.000 0.261 0.000 0.842 67 D CB -0.545 40.439 40.800 0.306 0.000 0.957 67 D HN 0.448 nan 8.370 nan 0.000 0.484 68 A N 1.757 124.575 122.820 -0.004 0.000 1.892 68 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 68 A C -0.149 177.315 177.584 -0.200 0.000 1.188 68 A CA 1.571 53.558 52.037 -0.084 0.000 0.631 68 A CB -1.570 17.432 19.000 0.003 0.000 0.822 68 A HN 0.210 nan 8.150 nan 0.000 0.447 69 P HA -0.058 nan 4.420 nan 0.000 0.218 69 P C 1.603 178.651 177.300 -0.421 0.000 1.149 69 P CA 1.755 64.661 63.100 -0.324 0.000 0.817 69 P CB -0.051 31.395 31.700 -0.423 0.000 0.785 70 A N -0.738 121.737 122.820 -0.574 0.000 1.930 70 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 70 A C 2.277 179.510 177.584 -0.585 0.000 1.176 70 A CA 1.220 52.831 52.037 -0.709 0.000 0.632 70 A CB -1.593 16.492 19.000 -1.525 0.000 0.819 70 A HN -0.025 nan 8.150 nan 0.000 0.445 71 V N 0.893 120.473 119.914 -0.555 0.000 2.252 71 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 71 V C 2.234 178.116 176.094 -0.353 0.000 1.056 71 V CA 2.532 64.554 62.300 -0.462 0.000 1.022 71 V CB -0.783 30.804 31.823 -0.393 0.000 0.641 71 V HN 0.503 nan 8.190 nan 0.000 0.445 72 D N -0.008 120.180 120.400 -0.352 0.000 2.117 72 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 72 D C 2.231 178.387 176.300 -0.240 0.000 0.982 72 D CA 1.585 55.360 54.000 -0.375 0.000 0.828 72 D CB -0.429 40.249 40.800 -0.203 0.000 0.967 72 D HN 0.426 nan 8.370 nan 0.000 0.464 73 A N 0.248 122.912 122.820 -0.260 0.000 1.908 73 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 73 A C 2.071 179.656 177.584 0.002 0.000 1.181 73 A CA 2.006 53.918 52.037 -0.209 0.000 0.627 73 A CB -0.858 17.987 19.000 -0.258 0.000 0.818 73 A HN 0.299 nan 8.150 nan 0.000 0.445 74 H N -2.664 116.315 119.070 -0.152 0.000 2.333 74 H HA -0.108 4.448 4.556 -0.000 0.000 0.302 74 H C 1.842 177.114 175.328 -0.093 0.000 1.075 74 H CA 2.068 58.043 56.048 -0.122 0.000 1.348 74 H CB -0.351 29.269 29.762 -0.237 0.000 1.393 74 H HN 0.572 nan 8.280 nan 0.000 0.509 75 Y N -0.623 119.542 120.300 -0.225 0.000 2.184 75 Y HA -0.225 4.325 4.550 -0.000 0.000 0.290 75 Y C 1.525 177.317 175.900 -0.181 0.000 1.129 75 Y CA 1.457 59.381 58.100 -0.293 0.000 1.144 75 Y CB -0.265 37.926 38.460 -0.449 0.000 0.995 75 Y HN 0.207 nan 8.280 nan 0.000 0.513 76 Y N -0.403 119.981 120.300 0.139 0.000 2.373 76 Y HA 0.003 4.553 4.550 -0.000 0.000 0.293 76 Y C 2.523 178.460 175.900 0.062 0.000 1.129 76 Y CA 0.363 58.521 58.100 0.098 0.000 1.226 76 Y CB -1.286 37.235 38.460 0.101 0.000 1.000 76 Y HN 0.235 nan 8.280 nan 0.000 0.549 77 A N 0.341 123.268 122.820 0.179 0.000 1.908 77 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 77 A C 2.657 180.299 177.584 0.097 0.000 1.181 77 A CA 1.980 54.107 52.037 0.150 0.000 0.627 77 A CB -1.412 17.661 19.000 0.122 0.000 0.818 77 A HN 0.453 nan 8.150 nan 0.000 0.445 78 G N -0.762 108.000 108.800 -0.064 0.000 2.418 78 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.217 78 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.217 78 G C 1.500 176.407 174.900 0.013 0.000 1.158 78 G CA 1.191 46.225 45.100 -0.110 0.000 0.771 78 G HN 0.333 nan 8.290 nan 0.000 0.545 79 V N 1.102 121.016 119.914 0.000 0.000 2.343 79 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 79 V C 3.157 179.392 176.094 0.235 0.000 1.051 79 V CA 2.345 64.726 62.300 0.135 0.000 1.036 79 V CB -0.941 31.005 31.823 0.204 0.000 0.654 79 V HN 0.390 nan 8.190 nan 0.000 0.451 80 T N -0.872 113.821 114.554 0.232 0.000 2.746 80 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 80 T C 1.754 176.651 174.700 0.328 0.000 1.039 80 T CA 1.954 64.215 62.100 0.268 0.000 1.142 80 T CB -0.410 68.621 68.868 0.272 0.000 0.866 80 T HN 0.558 nan 8.240 nan 0.000 0.444 81 Y N 2.481 122.884 120.300 0.172 0.000 2.114 81 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 81 Y C 2.005 177.963 175.900 0.097 0.000 1.165 81 Y CA 1.647 59.824 58.100 0.129 0.000 1.148 81 Y CB -0.442 38.048 38.460 0.050 0.000 0.972 81 Y HN 0.127 nan 8.280 nan 0.000 0.504 82 D N -1.084 119.478 120.400 0.271 0.000 2.117 82 D HA -0.222 4.418 4.640 -0.000 0.000 0.198 82 D C 1.941 178.218 176.300 -0.039 0.000 0.982 82 D CA 1.597 55.704 54.000 0.178 0.000 0.828 82 D CB -0.849 40.108 40.800 0.261 0.000 0.967 82 D HN 0.526 nan 8.370 nan 0.000 0.464 83 Y N 0.352 120.498 120.300 -0.256 0.000 2.097 83 Y HA -0.325 4.225 4.550 -0.000 0.000 0.282 83 Y C 2.090 177.643 175.900 -0.579 0.000 1.152 83 Y CA 1.653 59.312 58.100 -0.734 0.000 1.136 83 Y CB -0.572 37.458 38.460 -0.718 0.000 0.975 83 Y HN -0.046 nan 8.280 nan 0.000 0.498 84 Y N 0.554 120.660 120.300 -0.323 0.000 2.242 84 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 84 Y C 2.663 178.272 175.900 -0.485 0.000 1.137 84 Y CA 2.020 59.874 58.100 -0.411 0.000 1.181 84 Y CB -0.469 37.841 38.460 -0.250 0.000 0.989 84 Y HN 0.126 nan 8.280 nan 0.000 0.527 85 K N 0.124 120.322 120.400 -0.337 0.000 2.001 85 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 85 K C 1.658 178.090 176.600 -0.279 0.000 1.048 85 K CA 1.714 57.813 56.287 -0.313 0.000 0.932 85 K CB -0.095 32.216 32.500 -0.316 0.000 0.715 85 K HN 0.203 nan 8.250 nan 0.000 0.437 86 N N 0.162 118.689 118.700 -0.288 0.000 2.270 86 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 86 N C 1.693 176.980 175.510 -0.372 0.000 1.016 86 N CA 1.025 53.934 53.050 -0.234 0.000 0.870 86 N CB 0.134 38.568 38.487 -0.088 0.000 0.979 86 N HN 0.064 nan 8.380 nan 0.000 0.431 87 V N 0.036 119.539 119.914 -0.686 0.000 2.795 87 V HA 0.008 4.128 4.120 -0.000 0.000 0.243 87 V C 1.054 176.552 176.094 -0.992 0.000 1.069 87 V CA 0.981 62.723 62.300 -0.930 0.000 1.089 87 V CB -0.151 30.775 31.823 -1.494 0.000 0.756 87 V HN 0.318 nan 8.190 nan 0.000 0.471 88 H N -0.889 117.807 119.070 -0.622 0.000 3.058 88 H HA 0.274 4.830 4.556 -0.000 0.000 0.266 88 H C 0.869 175.945 175.328 -0.420 0.000 1.135 88 H CA 0.037 55.688 56.048 -0.662 0.000 1.174 88 H CB 0.140 29.173 29.762 -1.214 0.000 1.581 88 H HN 0.401 nan 8.280 nan 0.000 0.553 89 N N 1.604 120.158 118.700 -0.243 0.000 2.721 89 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 89 N C -0.214 175.225 175.510 -0.118 0.000 1.072 89 N CA 0.331 53.290 53.050 -0.151 0.000 0.710 89 N CB -0.800 37.632 38.487 -0.092 0.000 0.993 89 N HN 0.394 nan 8.380 nan 0.000 0.547 90 R N 0.648 121.057 120.500 -0.152 0.000 2.338 90 R HA 0.415 4.755 4.340 -0.000 0.000 0.317 90 R C -0.467 175.703 176.300 -0.217 0.000 0.968 90 R CA -0.679 55.352 56.100 -0.115 0.000 0.849 90 R CB 0.600 30.878 30.300 -0.037 0.000 1.128 90 R HN 0.215 nan 8.270 nan 0.000 0.448 91 L N 4.334 125.439 121.223 -0.196 0.000 2.270 91 L HA 0.252 4.591 4.340 -0.000 0.000 0.286 91 L C 0.481 177.211 176.870 -0.232 0.000 1.059 91 L CA -0.132 54.570 54.840 -0.230 0.000 0.839 91 L CB 0.989 42.993 42.059 -0.093 0.000 1.221 91 L HN 0.960 nan 8.230 nan 0.000 0.431 92 S N 1.929 117.431 115.700 -0.330 0.000 3.585 92 S HA -0.293 4.177 4.470 -0.000 0.000 0.638 92 S C 0.869 175.292 174.600 -0.295 0.000 2.340 92 S CA 1.160 59.249 58.200 -0.184 0.000 2.517 92 S CB -0.412 62.725 63.200 -0.106 0.000 0.329 92 S HN 0.718 nan 8.310 nan 0.000 1.795 93 Y N 0.785 120.937 120.300 -0.247 0.000 2.373 93 Y HA 0.165 4.715 4.550 -0.000 0.000 0.293 93 Y C 1.909 177.547 175.900 -0.437 0.000 1.129 93 Y CA 1.195 59.072 58.100 -0.373 0.000 1.226 93 Y CB -0.625 37.615 38.460 -0.366 0.000 1.000 93 Y HN 0.619 nan 8.280 nan 0.000 0.549 94 D N -0.371 119.568 120.400 -0.768 0.000 2.340 94 D HA 0.120 4.760 4.640 -0.000 0.000 0.220 94 D C 1.857 177.915 176.300 -0.404 0.000 1.039 94 D CA 0.614 54.103 54.000 -0.852 0.000 0.866 94 D CB -0.157 39.899 40.800 -1.241 0.000 0.913 94 D HN 0.542 nan 8.370 nan 0.000 0.523 95 G N 0.946 109.561 108.800 -0.308 0.000 2.179 95 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 95 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 95 G C 0.612 175.419 174.900 -0.155 0.000 0.977 95 G CA 0.362 45.354 45.100 -0.180 0.000 0.641 95 G HN 0.534 nan 8.290 nan 0.000 0.533 96 N N 0.464 119.042 118.700 -0.202 0.000 2.377 96 N HA 0.201 4.941 4.740 -0.000 0.000 0.259 96 N C 0.515 175.948 175.510 -0.129 0.000 1.332 96 N CA 0.318 53.286 53.050 -0.137 0.000 0.877 96 N CB -0.516 37.901 38.487 -0.117 0.000 1.299 96 N HN 0.431 nan 8.380 nan 0.000 0.501 97 N N -0.425 118.197 118.700 -0.131 0.000 2.747 97 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 97 N C -0.624 174.825 175.510 -0.102 0.000 1.107 97 N CA 0.352 53.377 53.050 -0.042 0.000 0.707 97 N CB -0.842 37.663 38.487 0.029 0.000 1.054 97 N HN 0.404 nan 8.380 nan 0.000 0.555 98 A N 0.395 123.037 122.820 -0.297 0.000 2.561 98 A HA 0.438 4.758 4.320 -0.000 0.000 0.234 98 A C 1.078 178.599 177.584 -0.105 0.000 1.055 98 A CA 0.559 52.409 52.037 -0.312 0.000 0.756 98 A CB 0.234 18.790 19.000 -0.740 0.000 0.986 98 A HN 0.575 nan 8.150 nan 0.000 0.505 99 A N 2.391 125.259 122.820 0.080 0.000 2.540 99 A HA 0.407 4.727 4.320 -0.000 0.000 0.239 99 A C 0.191 178.010 177.584 0.392 0.000 1.061 99 A CA 0.204 52.403 52.037 0.271 0.000 0.758 99 A CB -0.325 18.838 19.000 0.272 0.000 0.991 99 A HN 0.733 nan 8.150 nan 0.000 0.502 100 I N 3.304 124.140 120.570 0.442 0.000 2.312 100 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 100 I C 0.367 176.779 176.117 0.492 0.000 1.008 100 I CA -0.046 61.559 61.300 0.509 0.000 1.226 100 I CB 0.850 39.098 38.000 0.414 0.000 1.371 100 I HN 0.667 nan 8.210 nan 0.000 0.468 101 R N 4.535 125.305 120.500 0.450 0.000 2.514 101 R HA 0.698 5.038 4.340 -0.000 0.000 0.301 101 R C -0.957 175.538 176.300 0.324 0.000 0.962 101 R CA -0.664 55.697 56.100 0.434 0.000 0.882 101 R CB 2.182 32.664 30.300 0.303 0.000 1.143 101 R HN 0.502 nan 8.270 nan 0.000 0.452 102 S N 0.667 116.607 115.700 0.400 0.000 2.541 102 S HA 0.460 4.930 4.470 -0.000 0.000 0.280 102 S C -0.908 173.904 174.600 0.353 0.000 1.112 102 S CA -0.824 57.569 58.200 0.321 0.000 0.925 102 S CB 2.210 65.665 63.200 0.425 0.000 1.067 102 S HN 0.482 nan 8.310 nan 0.000 0.479 103 S N 1.656 117.477 115.700 0.202 0.000 2.482 103 S HA 0.765 5.235 4.470 -0.000 0.000 0.303 103 S C -0.013 174.740 174.600 0.255 0.000 1.091 103 S CA -0.779 57.563 58.200 0.236 0.000 1.057 103 S CB 1.446 64.706 63.200 0.101 0.000 1.031 103 S HN 0.718 nan 8.310 nan 0.000 0.485 104 V N -0.166 119.906 119.914 0.262 0.000 3.166 104 V HA 0.665 4.785 4.120 -0.000 0.000 0.317 104 V C -0.013 176.194 176.094 0.190 0.000 1.136 104 V CA -0.818 61.575 62.300 0.154 0.000 1.035 104 V CB 0.705 32.470 31.823 -0.097 0.000 1.110 104 V HN 0.992 nan 8.190 nan 0.000 0.450 105 H N -1.489 117.700 119.070 0.198 0.000 2.770 105 H HA -0.210 4.346 4.556 0.000 0.000 0.309 105 H C -0.545 174.934 175.328 0.252 0.000 1.206 105 H CA 1.161 57.317 56.048 0.179 0.000 1.147 105 H CB -1.669 28.048 29.762 -0.075 0.000 1.422 105 H HN 0.920 nan 8.280 nan 0.000 0.420 106 Y N 1.239 121.670 120.300 0.218 0.000 2.436 106 Y HA 0.318 4.869 4.550 0.000 0.000 0.336 106 Y C 1.136 177.114 175.900 0.129 0.000 1.049 106 Y CA 1.236 59.404 58.100 0.113 0.000 1.294 106 Y CB 0.589 39.051 38.460 0.003 0.000 1.179 106 Y HN 0.527 nan 8.280 nan 0.000 0.520 107 S N 3.609 119.094 115.700 -0.358 0.000 3.443 107 S HA -0.266 4.204 4.470 -0.000 0.000 0.635 107 S C -0.930 173.730 174.600 0.101 0.000 2.555 107 S CA 0.851 58.894 58.200 -0.262 0.000 2.778 107 S CB -0.634 62.255 63.200 -0.518 0.000 0.331 107 S HN 0.872 nan 8.310 nan 0.000 1.765 108 Q N 0.209 120.056 119.800 0.079 0.000 2.321 108 Q HA 0.516 4.855 4.340 -0.000 0.000 0.270 108 Q C 0.551 176.626 176.000 0.126 0.000 1.032 108 Q CA -0.040 55.801 55.803 0.065 0.000 0.784 108 Q CB 1.562 30.278 28.738 -0.036 0.000 1.264 108 Q HN 1.745 nan 8.270 nan 0.000 0.448 109 G N 2.009 110.895 108.800 0.143 0.000 2.305 109 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.287 109 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.287 109 G C -0.654 174.382 174.900 0.226 0.000 1.036 109 G CA 0.313 45.507 45.100 0.157 0.000 0.887 109 G HN 0.615 nan 8.290 nan 0.000 0.505 110 Y N 1.124 121.514 120.300 0.149 0.000 2.452 110 Y HA 0.442 4.992 4.550 -0.000 0.000 0.348 110 Y C 0.587 176.577 175.900 0.150 0.000 0.985 110 Y CA -1.382 56.822 58.100 0.172 0.000 1.214 110 Y CB 0.552 39.169 38.460 0.261 0.000 1.136 110 Y HN 0.132 nan 8.280 nan 0.000 0.523 111 N N 5.755 124.312 118.700 -0.240 0.000 3.259 111 N HA 0.054 4.794 4.740 -0.000 0.000 0.308 111 N C -0.971 174.234 175.510 -0.509 0.000 1.334 111 N CA 0.135 53.074 53.050 -0.185 0.000 1.202 111 N CB -0.575 37.980 38.487 0.114 0.000 1.485 111 N HN 0.679 nan 8.380 nan 0.000 0.549 112 N N -0.453 117.895 118.700 -0.586 0.000 3.348 112 N HA 0.598 5.338 4.740 -0.000 0.000 0.233 112 N C -2.115 173.359 175.510 -0.060 0.000 1.440 112 N CA -0.576 52.206 53.050 -0.446 0.000 0.887 112 N CB 1.172 39.335 38.487 -0.540 0.000 1.410 112 N HN 0.058 nan 8.380 nan 0.000 0.502 113 A N 0.623 123.468 122.820 0.040 0.000 2.574 113 A HA 0.816 5.136 4.320 -0.000 0.000 0.297 113 A C -1.765 175.892 177.584 0.121 0.000 1.062 113 A CA -0.510 51.531 52.037 0.006 0.000 0.686 113 A CB 0.520 19.500 19.000 -0.034 0.000 1.285 113 A HN 0.959 nan 8.150 nan 0.000 0.403 114 F N -1.212 118.635 119.950 -0.172 0.000 2.741 114 F HA 0.712 5.239 4.527 -0.001 0.000 0.311 114 F C -1.433 174.326 175.800 -0.068 0.000 1.149 114 F CA -1.288 56.672 58.000 -0.067 0.000 0.930 114 F CB 1.011 39.971 39.000 -0.068 0.000 1.312 114 F HN 0.794 nan 8.300 nan 0.000 0.450 115 W N 5.156 126.462 121.300 0.011 0.000 2.349 115 W HA 0.308 4.969 4.660 0.000 0.000 0.309 115 W C -0.493 176.050 176.519 0.041 0.000 1.083 115 W CA -0.612 56.684 57.345 -0.082 0.000 1.224 115 W CB 1.726 31.160 29.460 -0.043 0.000 1.256 115 W HN 0.846 nan 8.180 nan 0.000 0.461 116 N N 4.179 122.546 118.700 -0.554 0.000 2.276 116 N HA 0.117 4.857 4.740 -0.000 0.000 0.212 116 N C 1.080 176.318 175.510 -0.454 0.000 1.127 116 N CA 0.572 53.462 53.050 -0.266 0.000 0.834 116 N CB 0.233 38.638 38.487 -0.136 0.000 1.014 116 N HN 0.786 nan 8.380 nan 0.000 0.491 117 G N -1.042 107.273 108.800 -0.810 0.000 2.258 117 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.233 117 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.233 117 G C 0.777 175.399 174.900 -0.462 0.000 1.006 117 G CA 0.370 45.252 45.100 -0.363 0.000 0.620 117 G HN 0.448 nan 8.290 nan 0.000 0.511 118 S N -0.105 114.997 115.700 -0.998 0.000 2.648 118 S HA 0.399 4.869 4.470 -0.000 0.000 0.270 118 S C 0.180 174.201 174.600 -0.965 0.000 1.082 118 S CA 0.861 58.666 58.200 -0.658 0.000 1.116 118 S CB 1.068 64.063 63.200 -0.342 0.000 1.040 118 S HN 1.121 nan 8.310 nan 0.000 0.572 119 E N -0.030 119.286 120.200 -1.474 0.000 2.429 119 E HA 0.474 4.823 4.350 -0.000 0.000 0.280 119 E C -1.402 174.797 176.600 -0.669 0.000 1.068 119 E CA -1.020 54.897 56.400 -0.806 0.000 0.837 119 E CB 0.577 30.035 29.700 -0.404 0.000 1.357 119 E HN -0.152 nan 8.360 nan 0.000 0.455 120 M N 1.424 120.922 119.600 -0.170 0.000 2.249 120 M HA 0.424 4.904 4.480 -0.000 0.000 0.351 120 M C -0.748 175.253 176.300 -0.499 0.000 1.180 120 M CA -0.803 54.358 55.300 -0.231 0.000 1.127 120 M CB 1.171 33.765 32.600 -0.010 0.000 1.546 120 M HN 0.518 nan 8.290 nan 0.000 0.461 121 V N 4.287 123.665 119.914 -0.894 0.000 2.623 121 V HA 0.441 4.561 4.120 -0.000 0.000 0.304 121 V C -1.488 174.074 176.094 -0.887 0.000 1.054 121 V CA -0.783 60.946 62.300 -0.952 0.000 0.882 121 V CB 1.835 32.665 31.823 -1.655 0.000 1.002 121 V HN 0.704 nan 8.190 nan 0.000 0.424 122 Y N 1.971 122.163 120.300 -0.181 0.000 2.350 122 Y HA 0.715 5.265 4.550 -0.000 0.000 0.338 122 Y C 0.892 176.883 175.900 0.152 0.000 0.961 122 Y CA -0.502 57.588 58.100 -0.016 0.000 1.100 122 Y CB 2.113 40.565 38.460 -0.013 0.000 1.179 122 Y HN 0.771 nan 8.280 nan 0.000 0.454 123 G N 1.071 110.136 108.800 0.443 0.000 2.634 123 G HA2 0.075 4.035 3.960 -0.000 0.000 0.255 123 G HA3 0.075 4.035 3.960 -0.000 0.000 0.255 123 G C 0.144 175.233 174.900 0.315 0.000 1.205 123 G CA -0.429 44.986 45.100 0.525 0.000 0.884 123 G HN 0.703 nan 8.290 nan 0.000 0.549 124 D N -0.175 120.417 120.400 0.321 0.000 2.350 124 D HA 0.211 4.850 4.640 -0.000 0.000 0.213 124 D C 1.660 178.090 176.300 0.217 0.000 1.031 124 D CA 1.170 55.320 54.000 0.251 0.000 0.861 124 D CB 0.164 41.166 40.800 0.337 0.000 0.926 124 D HN 0.882 nan 8.370 nan 0.000 0.520 125 G N 2.288 111.215 108.800 0.212 0.000 2.888 125 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.441 125 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.441 125 G C 0.141 175.151 174.900 0.184 0.000 1.461 125 G CA 0.096 45.325 45.100 0.216 0.000 0.897 125 G HN 0.226 nan 8.290 nan 0.000 0.547 126 D N -0.780 119.715 120.400 0.158 0.000 2.340 126 D HA 0.406 5.046 4.640 -0.000 0.000 0.217 126 D C 1.839 178.187 176.300 0.079 0.000 1.081 126 D CA 1.020 55.083 54.000 0.106 0.000 0.842 126 D CB -0.115 40.735 40.800 0.083 0.000 0.934 126 D HN 2.159 nan 8.370 nan 0.000 0.511 127 G N 0.140 108.995 108.800 0.091 0.000 2.212 127 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.266 127 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.266 127 G C 0.863 175.770 174.900 0.011 0.000 0.978 127 G CA 0.706 45.841 45.100 0.059 0.000 0.632 127 G HN 0.502 nan 8.290 nan 0.000 0.537 128 Q N -1.369 118.426 119.800 -0.008 0.000 2.622 128 Q HA 0.119 4.459 4.340 -0.000 0.000 0.208 128 Q C 2.568 178.470 176.000 -0.162 0.000 0.911 128 Q CA 0.998 56.761 55.803 -0.067 0.000 0.893 128 Q CB 0.157 28.868 28.738 -0.046 0.000 1.124 128 Q HN 0.404 nan 8.270 nan 0.000 0.634 129 T N 0.249 114.717 114.554 -0.143 0.000 2.812 129 T HA 0.071 4.421 4.350 -0.000 0.000 0.264 129 T C -0.185 174.241 174.700 -0.456 0.000 1.042 129 T CA 1.012 62.923 62.100 -0.316 0.000 1.140 129 T CB 0.051 68.853 68.868 -0.109 0.000 0.870 129 T HN 0.022 nan 8.240 nan 0.000 0.445 130 F N -0.176 119.746 119.950 -0.046 0.000 2.599 130 F HA 0.549 5.076 4.527 -0.000 0.000 0.311 130 F C -0.137 175.680 175.800 0.029 0.000 1.076 130 F CA -1.837 56.173 58.000 0.017 0.000 0.937 130 F CB 1.486 40.528 39.000 0.070 0.000 1.282 130 F HN -0.044 nan 8.300 nan 0.000 0.460 131 I N -0.453 120.278 120.570 0.269 0.000 3.210 131 I HA 0.649 4.819 4.170 -0.000 0.000 0.316 131 I C -2.613 173.629 176.117 0.208 0.000 1.067 131 I CA -2.849 58.568 61.300 0.194 0.000 1.047 131 I CB 0.778 38.854 38.000 0.126 0.000 1.352 131 I HN 0.234 nan 8.210 nan 0.000 0.565 132 P HA 0.028 nan 4.420 nan 0.000 0.261 132 P C 0.206 177.554 177.300 0.080 0.000 1.183 132 P CA 0.287 63.447 63.100 0.100 0.000 0.761 132 P CB 0.396 32.118 31.700 0.037 0.000 0.785 133 L N 3.086 124.358 121.223 0.082 0.000 2.291 133 L HA -0.140 4.200 4.340 -0.000 0.000 0.214 133 L C 2.176 179.085 176.870 0.065 0.000 1.120 133 L CA 1.698 56.587 54.840 0.082 0.000 0.799 133 L CB -0.882 41.190 42.059 0.021 0.000 0.925 133 L HN 0.375 nan 8.230 nan 0.000 0.446 134 S N -1.160 114.455 115.700 -0.141 0.000 2.515 134 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 134 S C 2.023 176.602 174.600 -0.035 0.000 0.987 134 S CA 0.588 58.554 58.200 -0.390 0.000 0.936 134 S CB -0.749 61.929 63.200 -0.870 0.000 0.766 134 S HN 0.390 nan 8.310 nan 0.000 0.528 135 G N 1.134 109.951 108.800 0.027 0.000 2.625 135 G HA2 0.301 4.261 3.960 -0.000 0.000 0.214 135 G HA3 0.301 4.261 3.960 -0.000 0.000 0.214 135 G C 0.547 175.504 174.900 0.095 0.000 1.132 135 G CA 0.206 45.379 45.100 0.123 0.000 0.782 135 G HN 0.701 nan 8.290 nan 0.000 0.538 136 G N -0.043 108.772 108.800 0.026 0.000 2.377 136 G HA2 0.427 4.387 3.960 -0.000 0.000 0.316 136 G HA3 0.427 4.387 3.960 -0.000 0.000 0.316 136 G C 0.728 175.499 174.900 -0.215 0.000 1.115 136 G CA -0.679 44.381 45.100 -0.067 0.000 0.952 136 G HN 0.147 nan 8.290 nan 0.000 0.441 137 I N 2.041 122.305 120.570 -0.510 0.000 2.264 137 I HA -0.187 3.982 4.170 -0.000 0.000 0.248 137 I C 2.379 178.365 176.117 -0.217 0.000 1.111 137 I CA 1.916 62.850 61.300 -0.610 0.000 1.382 137 I CB 0.211 37.745 38.000 -0.775 0.000 1.060 137 I HN 0.605 nan 8.210 nan 0.000 0.418 138 D N 0.254 120.562 120.400 -0.154 0.000 2.178 138 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 138 D C 2.042 178.369 176.300 0.045 0.000 0.980 138 D CA 1.385 55.352 54.000 -0.054 0.000 0.842 138 D CB -0.988 39.773 40.800 -0.066 0.000 0.948 138 D HN 0.306 nan 8.370 nan 0.000 0.472 139 V N 0.622 120.561 119.914 0.041 0.000 2.307 139 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 139 V C 2.835 179.056 176.094 0.211 0.000 1.045 139 V CA 1.334 63.696 62.300 0.103 0.000 1.024 139 V CB -0.476 31.407 31.823 0.100 0.000 0.651 139 V HN 0.137 nan 8.190 nan 0.000 0.449 140 V N 0.454 120.496 119.914 0.212 0.000 2.233 140 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 140 V C 2.740 178.979 176.094 0.242 0.000 1.050 140 V CA 2.309 64.795 62.300 0.309 0.000 1.010 140 V CB -1.216 30.763 31.823 0.261 0.000 0.637 140 V HN 0.560 nan 8.190 nan 0.000 0.444 141 A N -0.902 122.016 122.820 0.163 0.000 1.933 141 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 141 A C 2.060 179.743 177.584 0.164 0.000 1.175 141 A CA 2.205 54.334 52.037 0.153 0.000 0.628 141 A CB -0.916 18.126 19.000 0.069 0.000 0.814 141 A HN 0.810 nan 8.150 nan 0.000 0.444 142 H N -0.331 118.778 119.070 0.065 0.000 2.289 142 H HA -0.156 4.400 4.556 -0.000 0.000 0.296 142 H C 1.988 177.315 175.328 -0.002 0.000 1.091 142 H CA 2.101 58.169 56.048 0.032 0.000 1.274 142 H CB 0.121 29.919 29.762 0.060 0.000 1.364 142 H HN 0.390 nan 8.280 nan 0.000 0.490 143 E N 0.409 120.811 120.200 0.337 0.000 2.107 143 E HA -0.100 4.249 4.350 -0.000 0.000 0.191 143 E C 2.605 179.275 176.600 0.115 0.000 0.982 143 E CA 0.679 57.285 56.400 0.343 0.000 0.809 143 E CB -0.189 29.686 29.700 0.292 0.000 0.756 143 E HN 0.550 nan 8.360 nan 0.000 0.459 144 L N 0.857 122.118 121.223 0.064 0.000 2.131 144 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 144 L C 2.392 179.111 176.870 -0.252 0.000 1.092 144 L CA 1.225 56.002 54.840 -0.106 0.000 0.759 144 L CB -0.531 41.559 42.059 0.053 0.000 0.903 144 L HN 0.103 nan 8.230 nan 0.000 0.435 145 T N -2.184 112.288 114.554 -0.137 0.000 2.833 145 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 145 T C 1.764 176.298 174.700 -0.277 0.000 1.054 145 T CA 0.917 62.914 62.100 -0.171 0.000 1.135 145 T CB -0.300 68.560 68.868 -0.013 0.000 0.869 145 T HN 0.347 nan 8.240 nan 0.000 0.466 146 H N 1.081 120.007 119.070 -0.238 0.000 2.387 146 H HA 0.052 4.608 4.556 -0.000 0.000 0.299 146 H C 2.590 177.618 175.328 -0.499 0.000 1.099 146 H CA 1.363 57.250 56.048 -0.269 0.000 1.315 146 H CB -0.570 29.089 29.762 -0.172 0.000 1.380 146 H HN 0.418 nan 8.280 nan 0.000 0.513 147 A N 0.618 122.927 122.820 -0.850 0.000 1.877 147 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 147 A C 2.875 180.245 177.584 -0.358 0.000 1.186 147 A CA 1.646 52.994 52.037 -1.148 0.000 0.620 147 A CB -0.894 16.848 19.000 -2.098 0.000 0.822 147 A HN 0.211 nan 8.150 nan 0.000 0.443 148 V N -0.129 119.589 119.914 -0.327 0.000 2.282 148 V HA -0.281 3.838 4.120 -0.000 0.000 0.249 148 V C 2.756 178.796 176.094 -0.089 0.000 1.057 148 V CA 2.616 64.791 62.300 -0.208 0.000 1.032 148 V CB -1.429 30.151 31.823 -0.406 0.000 0.645 148 V HN 0.617 nan 8.190 nan 0.000 0.447 149 T N -0.402 114.099 114.554 -0.088 0.000 2.708 149 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 149 T C 1.641 176.345 174.700 0.007 0.000 1.037 149 T CA 1.716 63.808 62.100 -0.014 0.000 1.146 149 T CB -0.464 68.430 68.868 0.043 0.000 0.865 149 T HN 0.490 nan 8.240 nan 0.000 0.435 150 D N 0.228 120.622 120.400 -0.011 0.000 2.182 150 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 150 D C 1.325 177.572 176.300 -0.088 0.000 0.986 150 D CA 1.145 55.125 54.000 -0.034 0.000 0.847 150 D CB -0.286 40.494 40.800 -0.034 0.000 0.942 150 D HN 0.498 nan 8.370 nan 0.000 0.467 151 Y N -0.136 120.156 120.300 -0.013 0.000 2.466 151 Y HA 0.052 4.602 4.550 -0.000 0.000 0.272 151 Y C 1.928 177.809 175.900 -0.032 0.000 1.169 151 Y CA 0.576 58.679 58.100 0.004 0.000 1.285 151 Y CB 0.367 38.846 38.460 0.032 0.000 1.078 151 Y HN 0.034 nan 8.280 nan 0.000 0.523 152 T N -4.915 109.677 114.554 0.062 0.000 2.638 152 T HA 0.351 4.701 4.350 -0.000 0.000 0.169 152 T C 2.092 176.779 174.700 -0.021 0.000 0.790 152 T CA 0.368 62.463 62.100 -0.008 0.000 1.151 152 T CB -0.693 68.128 68.868 -0.078 0.000 2.581 152 T HN -0.117 nan 8.240 nan 0.000 0.391 153 A N 1.121 123.927 122.820 -0.024 0.000 1.908 153 A HA 0.380 4.700 4.320 -0.000 0.000 0.218 153 A C 2.217 179.808 177.584 0.012 0.000 1.181 153 A CA 2.018 54.053 52.037 -0.004 0.000 0.627 153 A CB -1.753 17.257 19.000 0.017 0.000 0.818 153 A HN 2.112 nan 8.150 nan 0.000 0.445 154 G N -1.494 107.317 108.800 0.019 0.000 2.176 154 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.252 154 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.252 154 G C 0.049 174.981 174.900 0.054 0.000 1.024 154 G CA 0.180 45.293 45.100 0.022 0.000 0.755 154 G HN 0.561 nan 8.290 nan 0.000 0.507 155 L N 0.176 121.448 121.223 0.081 0.000 2.700 155 L HA 0.069 4.409 4.340 -0.000 0.000 0.276 155 L C 1.488 178.440 176.870 0.138 0.000 1.200 155 L CA 0.058 54.965 54.840 0.112 0.000 0.951 155 L CB 0.158 42.303 42.059 0.145 0.000 1.226 155 L HN 0.232 nan 8.230 nan 0.000 0.489 156 I N 3.859 124.497 120.570 0.113 0.000 2.710 156 I HA -0.189 3.981 4.170 -0.000 0.000 0.286 156 I C 0.312 176.533 176.117 0.173 0.000 1.181 156 I CA 0.364 61.738 61.300 0.124 0.000 1.430 156 I CB 0.072 38.120 38.000 0.080 0.000 1.367 156 I HN 0.405 nan 8.210 nan 0.000 0.577 157 Y N 6.549 126.870 120.300 0.036 0.000 2.851 157 Y HA 0.287 4.837 4.550 -0.000 0.000 0.369 157 Y C 0.163 176.083 175.900 0.033 0.000 1.226 157 Y CA 0.080 58.200 58.100 0.032 0.000 1.949 157 Y CB -0.288 38.177 38.460 0.008 0.000 2.059 157 Y HN 0.555 nan 8.280 nan 0.000 0.420 158 Q N 2.141 121.901 119.800 -0.066 0.000 2.438 158 Q HA 0.309 4.649 4.340 -0.000 0.000 0.272 158 Q C -0.398 175.568 176.000 -0.057 0.000 0.994 158 Q CA -0.599 55.159 55.803 -0.074 0.000 0.887 158 Q CB 0.918 29.656 28.738 -0.000 0.000 1.432 158 Q HN 0.479 nan 8.270 nan 0.000 0.392 159 N N 1.123 119.787 118.700 -0.060 0.000 1.220 159 N HA -0.288 4.452 4.740 -0.000 0.000 0.114 159 N C 0.287 175.762 175.510 -0.058 0.000 0.835 159 N CA 1.561 54.575 53.050 -0.060 0.000 0.863 159 N CB -0.719 37.733 38.487 -0.058 0.000 0.992 159 N HN 0.839 nan 8.380 nan 0.000 0.632 160 E N 0.463 120.606 120.200 -0.095 0.000 2.072 160 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 160 E C 1.947 178.656 176.600 0.181 0.000 0.985 160 E CA 1.775 58.114 56.400 -0.102 0.000 0.801 160 E CB -0.159 29.365 29.700 -0.294 0.000 0.750 160 E HN 0.616 nan 8.360 nan 0.000 0.452 161 S N 0.280 116.050 115.700 0.117 0.000 2.382 161 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 161 S C 2.217 176.905 174.600 0.147 0.000 1.027 161 S CA 1.024 59.315 58.200 0.151 0.000 0.991 161 S CB -0.727 62.536 63.200 0.104 0.000 0.823 161 S HN 0.313 nan 8.310 nan 0.000 0.469 162 G N 1.441 110.277 108.800 0.060 0.000 2.422 162 G HA2 0.084 4.044 3.960 -0.000 0.000 0.218 162 G HA3 0.084 4.044 3.960 -0.000 0.000 0.218 162 G C 1.617 176.495 174.900 -0.037 0.000 1.146 162 G CA 0.764 45.820 45.100 -0.072 0.000 0.769 162 G HN 0.782 nan 8.290 nan 0.000 0.547 163 A N 0.476 123.359 122.820 0.105 0.000 1.968 163 A HA 0.187 4.507 4.320 -0.000 0.000 0.217 163 A C 2.348 180.087 177.584 0.259 0.000 1.169 163 A CA 0.900 53.065 52.037 0.213 0.000 0.638 163 A CB -0.233 19.016 19.000 0.416 0.000 0.812 163 A HN 0.367 nan 8.150 nan 0.000 0.446 164 I N 0.072 120.832 120.570 0.315 0.000 2.202 164 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 164 I C 2.500 178.736 176.117 0.199 0.000 1.091 164 I CA 1.348 62.781 61.300 0.222 0.000 1.368 164 I CB -0.432 37.709 38.000 0.235 0.000 1.058 164 I HN 0.376 nan 8.210 nan 0.000 0.410 165 N N 1.024 119.854 118.700 0.217 0.000 2.061 165 N HA -0.236 4.504 4.740 -0.000 0.000 0.193 165 N C 1.784 177.450 175.510 0.259 0.000 1.030 165 N CA 1.683 54.890 53.050 0.262 0.000 0.856 165 N CB -0.102 38.611 38.487 0.377 0.000 1.023 165 N HN 0.252 nan 8.380 nan 0.000 0.424 166 E N 0.718 121.081 120.200 0.273 0.000 2.038 166 E HA -0.132 4.217 4.350 -0.000 0.000 0.195 166 E C 1.918 178.595 176.600 0.128 0.000 1.000 166 E CA 1.185 57.727 56.400 0.236 0.000 0.803 166 E CB -0.608 29.181 29.700 0.147 0.000 0.750 166 E HN 0.472 nan 8.360 nan 0.000 0.448 167 A N 1.675 124.566 122.820 0.119 0.000 1.883 167 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 167 A C 2.251 179.851 177.584 0.027 0.000 1.186 167 A CA 1.310 53.390 52.037 0.072 0.000 0.624 167 A CB -0.594 18.437 19.000 0.052 0.000 0.822 167 A HN 0.177 nan 8.150 nan 0.000 0.444 168 I N 0.165 120.787 120.570 0.086 0.000 2.194 168 I HA -0.218 3.952 4.170 -0.000 0.000 0.246 168 I C 2.562 178.729 176.117 0.083 0.000 1.093 168 I CA 1.920 63.309 61.300 0.148 0.000 1.355 168 I CB -1.358 36.794 38.000 0.254 0.000 1.046 168 I HN 0.249 nan 8.210 nan 0.000 0.413 169 S N 0.315 115.922 115.700 -0.156 0.000 2.383 169 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 169 S C 1.545 175.997 174.600 -0.247 0.000 1.026 169 S CA 1.042 58.966 58.200 -0.461 0.000 0.981 169 S CB -0.126 62.230 63.200 -1.407 0.000 0.818 169 S HN 0.423 nan 8.310 nan 0.000 0.472 170 D N 1.385 121.757 120.400 -0.047 0.000 2.117 170 D HA 0.017 4.656 4.640 -0.000 0.000 0.198 170 D C 1.805 178.107 176.300 0.004 0.000 0.982 170 D CA 0.722 54.800 54.000 0.131 0.000 0.828 170 D CB -0.274 40.621 40.800 0.158 0.000 0.967 170 D HN 0.346 nan 8.370 nan 0.000 0.464 171 I N -0.039 120.465 120.570 -0.110 0.000 2.113 171 I HA -0.264 3.906 4.170 -0.000 0.000 0.238 171 I C 2.006 177.905 176.117 -0.364 0.000 1.070 171 I CA 0.960 62.084 61.300 -0.294 0.000 1.332 171 I CB -0.216 37.445 38.000 -0.566 0.000 1.044 171 I HN -0.103 nan 8.210 nan 0.000 0.402 172 F N 0.791 120.715 119.950 -0.043 0.000 2.259 172 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 172 F C 2.485 178.187 175.800 -0.163 0.000 1.088 172 F CA 1.112 59.065 58.000 -0.079 0.000 1.358 172 F CB -1.333 37.710 39.000 0.070 0.000 1.040 172 F HN 0.006 nan 8.300 nan 0.000 0.505 173 G N -0.747 108.086 108.800 0.055 0.000 2.440 173 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 173 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 173 G C 1.773 176.626 174.900 -0.078 0.000 1.154 173 G CA 1.573 46.684 45.100 0.019 0.000 0.767 173 G HN 0.290 nan 8.290 nan 0.000 0.552 174 T N 1.265 115.759 114.554 -0.100 0.000 2.777 174 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 174 T C 2.443 177.062 174.700 -0.135 0.000 1.040 174 T CA 0.805 62.806 62.100 -0.164 0.000 1.141 174 T CB -0.193 68.555 68.868 -0.200 0.000 0.868 174 T HN 0.152 nan 8.240 nan 0.000 0.444 175 L N 0.795 121.907 121.223 -0.184 0.000 2.131 175 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 175 L C 2.590 179.283 176.870 -0.295 0.000 1.092 175 L CA 0.719 55.457 54.840 -0.170 0.000 0.759 175 L CB -0.689 41.284 42.059 -0.144 0.000 0.903 175 L HN 0.149 nan 8.230 nan 0.000 0.435 176 V N -0.121 119.514 119.914 -0.465 0.000 2.358 176 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 176 V C 2.481 178.502 176.094 -0.122 0.000 1.047 176 V CA 1.885 63.932 62.300 -0.421 0.000 1.035 176 V CB -0.402 31.211 31.823 -0.350 0.000 0.658 176 V HN 0.486 nan 8.190 nan 0.000 0.452 177 E N -0.293 119.808 120.200 -0.163 0.000 2.097 177 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 177 E C 2.068 178.535 176.600 -0.222 0.000 1.000 177 E CA 1.801 58.070 56.400 -0.218 0.000 0.804 177 E CB -0.182 29.326 29.700 -0.320 0.000 0.740 177 E HN 0.583 nan 8.360 nan 0.000 0.454 178 F N -0.576 119.277 119.950 -0.163 0.000 2.146 178 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 178 F C 2.228 178.021 175.800 -0.011 0.000 1.096 178 F CA 1.338 59.269 58.000 -0.115 0.000 1.275 178 F CB -0.661 38.240 39.000 -0.165 0.000 1.008 178 F HN 0.158 nan 8.300 nan 0.000 0.480 179 Y N 0.639 120.981 120.300 0.069 0.000 2.114 179 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 179 Y C 2.335 178.263 175.900 0.046 0.000 1.165 179 Y CA 1.501 59.643 58.100 0.070 0.000 1.148 179 Y CB -0.715 37.798 38.460 0.089 0.000 0.972 179 Y HN -0.011 nan 8.280 nan 0.000 0.504 180 A N -0.256 122.582 122.820 0.030 0.000 2.067 180 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 180 A C 1.308 178.858 177.584 -0.055 0.000 1.156 180 A CA 1.046 53.063 52.037 -0.032 0.000 0.683 180 A CB -0.584 18.449 19.000 0.054 0.000 0.808 180 A HN 0.677 nan 8.150 nan 0.000 0.455 181 N N -1.474 117.188 118.700 -0.063 0.000 2.776 181 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 181 N C -0.800 174.666 175.510 -0.074 0.000 1.111 181 N CA 1.113 54.126 53.050 -0.063 0.000 0.711 181 N CB -1.529 36.937 38.487 -0.036 0.000 1.065 181 N HN 0.575 nan 8.380 nan 0.000 0.556 182 K N 1.001 121.345 120.400 -0.093 0.000 2.293 182 K HA 0.241 4.561 4.320 -0.000 0.000 0.267 182 K C 0.015 176.535 176.600 -0.133 0.000 1.010 182 K CA -0.740 55.499 56.287 -0.080 0.000 0.875 182 K CB 0.662 33.139 32.500 -0.038 0.000 1.106 182 K HN 0.224 nan 8.250 nan 0.000 0.450 183 N N 2.184 120.814 118.700 -0.116 0.000 2.698 183 N HA -0.143 4.597 4.740 -0.000 0.000 0.258 183 N C -2.446 172.915 175.510 -0.249 0.000 0.978 183 N CA 0.534 53.504 53.050 -0.134 0.000 0.777 183 N CB -1.181 37.253 38.487 -0.089 0.000 0.907 183 N HN 0.475 nan 8.380 nan 0.000 0.543 184 P HA 0.270 nan 4.420 nan 0.000 0.274 184 P C -0.040 176.826 177.300 -0.723 0.000 1.237 184 P CA 0.253 62.859 63.100 -0.823 0.000 0.793 184 P CB 0.888 31.700 31.700 -1.480 0.000 0.977 185 D N -0.907 119.047 120.400 -0.744 0.000 2.779 185 D HA 0.246 4.886 4.640 -0.000 0.000 0.331 185 D C -1.126 175.036 176.300 -0.229 0.000 1.331 185 D CA -0.589 53.258 54.000 -0.255 0.000 0.866 185 D CB -0.174 40.585 40.800 -0.069 0.000 1.409 185 D HN 0.254 nan 8.370 nan 0.000 0.486 186 W N 0.199 121.581 121.300 0.138 0.000 3.102 186 W HA 0.330 4.990 4.660 -0.000 0.000 0.401 186 W C -0.056 176.496 176.519 0.054 0.000 1.070 186 W CA -0.394 57.044 57.345 0.155 0.000 1.921 186 W CB 0.625 30.206 29.460 0.202 0.000 1.118 186 W HN 0.084 nan 8.180 nan 0.000 0.647 187 E N 0.764 121.056 120.200 0.154 0.000 2.232 187 E HA 0.403 4.753 4.350 -0.000 0.000 0.264 187 E C -0.275 176.338 176.600 0.021 0.000 0.973 187 E CA -0.859 55.600 56.400 0.099 0.000 0.849 187 E CB 2.301 32.056 29.700 0.093 0.000 1.198 187 E HN -0.234 nan 8.360 nan 0.000 0.407 188 I N 0.692 121.253 120.570 -0.015 0.000 2.382 188 I HA 0.260 4.430 4.170 -0.000 0.000 0.286 188 I C 0.982 177.042 176.117 -0.095 0.000 1.002 188 I CA -0.195 61.079 61.300 -0.043 0.000 1.135 188 I CB 0.282 38.271 38.000 -0.019 0.000 1.288 188 I HN 0.870 nan 8.210 nan 0.000 0.448 189 G N 5.342 114.116 108.800 -0.043 0.000 2.141 189 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 189 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 189 G C 0.927 175.856 174.900 0.049 0.000 0.982 189 G CA 0.415 45.531 45.100 0.026 0.000 0.662 189 G HN 0.711 nan 8.290 nan 0.000 0.527 190 E N 0.888 121.089 120.200 0.002 0.000 2.204 190 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 190 E C 1.286 177.925 176.600 0.064 0.000 0.990 190 E CA 1.565 57.988 56.400 0.038 0.000 0.821 190 E CB -0.367 29.344 29.700 0.019 0.000 0.750 190 E HN 0.400 nan 8.360 nan 0.000 0.477 191 D N 0.856 121.283 120.400 0.044 0.000 2.269 191 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 191 D C 1.806 178.157 176.300 0.085 0.000 0.963 191 D CA 1.508 55.533 54.000 0.042 0.000 0.864 191 D CB 0.465 41.269 40.800 0.006 0.000 0.936 191 D HN 0.345 nan 8.370 nan 0.000 0.505 192 V N -2.931 117.074 119.914 0.151 0.000 3.432 192 V HA 0.247 4.367 4.120 -0.000 0.000 0.298 192 V C 0.072 176.314 176.094 0.247 0.000 1.464 192 V CA -0.692 61.743 62.300 0.225 0.000 1.046 192 V CB -0.730 31.276 31.823 0.305 0.000 0.887 192 V HN -0.121 nan 8.190 nan 0.000 0.441 193 Y N 3.580 123.839 120.300 -0.068 0.000 2.313 193 Y HA 0.480 5.030 4.550 -0.000 0.000 0.332 193 Y C 1.139 176.880 175.900 -0.265 0.000 1.071 193 Y CA 0.189 58.052 58.100 -0.395 0.000 1.169 193 Y CB 0.775 39.003 38.460 -0.387 0.000 1.192 193 Y HN 0.599 nan 8.280 nan 0.000 0.487 194 T N 4.968 119.056 114.554 -0.778 0.000 2.898 194 T HA -0.128 4.222 4.350 -0.000 0.000 0.464 194 T C -1.985 172.564 174.700 -0.250 0.000 0.778 194 T CA 0.057 61.811 62.100 -0.578 0.000 2.398 194 T CB -1.155 67.278 68.868 -0.726 0.000 1.647 194 T HN 0.638 nan 8.240 nan 0.000 0.549 195 P HA -0.018 nan 4.420 nan 0.000 0.221 195 P C 1.741 179.002 177.300 -0.064 0.000 1.145 195 P CA 1.511 64.568 63.100 -0.071 0.000 0.795 195 P CB -0.472 31.207 31.700 -0.034 0.000 0.775 196 G N -1.104 107.644 108.800 -0.086 0.000 2.813 196 G HA2 0.106 4.066 3.960 -0.000 0.000 0.209 196 G HA3 0.106 4.066 3.960 -0.000 0.000 0.209 196 G C 0.566 175.434 174.900 -0.054 0.000 1.150 196 G CA 0.000 45.064 45.100 -0.061 0.000 0.785 196 G HN 0.255 nan 8.290 nan 0.000 0.535 197 I N 0.868 121.397 120.570 -0.068 0.000 2.418 197 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 197 I C -0.218 175.892 176.117 -0.011 0.000 1.008 197 I CA -0.557 60.719 61.300 -0.040 0.000 1.104 197 I CB 2.191 40.160 38.000 -0.053 0.000 1.264 197 I HN -0.201 nan 8.210 nan 0.000 0.438 198 S N 3.656 119.359 115.700 0.005 0.000 2.564 198 S HA 0.376 4.846 4.470 -0.000 0.000 0.278 198 S C 1.082 175.707 174.600 0.042 0.000 1.333 198 S CA 0.816 59.028 58.200 0.019 0.000 1.048 198 S CB 0.947 64.156 63.200 0.015 0.000 0.900 198 S HN 1.096 nan 8.310 nan 0.000 0.505 199 G N 2.797 111.628 108.800 0.052 0.000 2.162 199 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.260 199 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.260 199 G C -0.221 174.750 174.900 0.117 0.000 0.976 199 G CA 0.398 45.539 45.100 0.068 0.000 0.655 199 G HN 0.805 nan 8.290 nan 0.000 0.533 200 D N -0.060 120.432 120.400 0.154 0.000 2.442 200 D HA 0.812 5.452 4.640 -0.000 0.000 0.254 200 D C 0.473 176.881 176.300 0.181 0.000 1.069 200 D CA 0.077 54.230 54.000 0.256 0.000 1.017 200 D CB 1.528 42.510 40.800 0.303 0.000 1.172 200 D HN 0.969 nan 8.370 nan 0.000 0.561 201 S N -1.003 114.666 115.700 -0.051 0.000 2.757 201 S HA 0.278 4.747 4.470 -0.000 0.000 0.285 201 S C 0.153 174.024 174.600 -1.215 0.000 1.196 201 S CA -0.737 57.175 58.200 -0.479 0.000 0.856 201 S CB 0.537 63.599 63.200 -0.230 0.000 1.212 201 S HN 0.235 nan 8.310 nan 0.000 0.516 202 L N 0.690 121.279 121.223 -1.058 0.000 2.162 202 L HA 0.497 4.837 4.340 -0.000 0.000 0.205 202 L C 0.957 177.377 176.870 -0.750 0.000 1.086 202 L CA 1.506 55.785 54.840 -0.935 0.000 0.778 202 L CB -0.745 41.010 42.059 -0.506 0.000 0.928 202 L HN 0.667 nan 8.230 nan 0.000 0.446 203 R N -2.158 118.044 120.500 -0.498 0.000 2.710 203 R HA 0.426 4.766 4.340 -0.000 0.000 0.270 203 R C -1.163 175.207 176.300 0.115 0.000 1.021 203 R CA -0.447 55.587 56.100 -0.110 0.000 0.889 203 R CB 2.005 32.303 30.300 -0.003 0.000 1.243 203 R HN -0.097 nan 8.270 nan 0.000 0.464 204 S N 1.466 117.333 115.700 0.279 0.000 2.502 204 S HA 0.343 4.813 4.470 -0.000 0.000 0.304 204 S C 0.643 175.299 174.600 0.093 0.000 1.097 204 S CA -0.621 57.695 58.200 0.194 0.000 1.045 204 S CB 1.332 64.627 63.200 0.159 0.000 1.019 204 S HN 0.663 nan 8.310 nan 0.000 0.481 205 M N 2.971 122.629 119.600 0.097 0.000 2.287 205 M HA 0.001 4.481 4.480 -0.000 0.000 0.266 205 M C 2.257 178.423 176.300 -0.223 0.000 1.079 205 M CA 1.081 56.413 55.300 0.052 0.000 1.146 205 M CB -0.349 32.414 32.600 0.272 0.000 1.374 205 M HN 0.812 nan 8.290 nan 0.000 0.435 206 S N -0.731 114.701 115.700 -0.447 0.000 2.428 206 S HA -0.088 4.382 4.470 -0.000 0.000 0.230 206 S C 0.651 174.862 174.600 -0.649 0.000 1.014 206 S CA 1.015 58.507 58.200 -1.181 0.000 0.957 206 S CB -0.097 62.402 63.200 -1.167 0.000 0.784 206 S HN 0.404 nan 8.310 nan 0.000 0.499 207 D N 0.931 121.140 120.400 -0.319 0.000 2.586 207 D HA 0.408 5.048 4.640 -0.000 0.000 0.254 207 D C -2.485 173.755 176.300 -0.099 0.000 1.248 207 D CA -2.143 51.738 54.000 -0.198 0.000 0.843 207 D CB 1.309 41.999 40.800 -0.182 0.000 1.332 207 D HN -0.095 nan 8.370 nan 0.000 0.523 208 P HA -0.140 nan 4.420 nan 0.000 0.217 208 P C 1.207 178.534 177.300 0.044 0.000 1.148 208 P CA 1.345 64.469 63.100 0.039 0.000 0.828 208 P CB 0.296 32.033 31.700 0.062 0.000 0.783 209 A N -0.303 122.525 122.820 0.014 0.000 2.070 209 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 209 A C 2.220 179.761 177.584 -0.071 0.000 1.159 209 A CA 1.427 53.469 52.037 0.009 0.000 0.656 209 A CB -1.152 17.864 19.000 0.027 0.000 0.800 209 A HN 0.139 nan 8.150 nan 0.000 0.453 210 K N -1.406 118.883 120.400 -0.185 0.000 2.127 210 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 210 K C 0.309 176.583 176.600 -0.544 0.000 1.047 210 K CA 1.788 57.820 56.287 -0.425 0.000 0.927 210 K CB -0.230 31.887 32.500 -0.639 0.000 0.716 210 K HN 0.600 nan 8.250 nan 0.000 0.450 211 Y N -0.929 119.370 120.300 -0.001 0.000 2.681 211 Y HA 0.290 4.840 4.550 -0.000 0.000 0.267 211 Y C 0.955 176.859 175.900 0.007 0.000 1.166 211 Y CA -0.048 58.052 58.100 -0.001 0.000 1.209 211 Y CB 1.116 39.566 38.460 -0.017 0.000 1.161 211 Y HN 0.257 nan 8.280 nan 0.000 0.534 212 G N -0.228 108.624 108.800 0.087 0.000 2.157 212 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 212 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 212 G C -0.310 174.639 174.900 0.082 0.000 0.979 212 G CA -0.047 45.097 45.100 0.073 0.000 0.650 212 G HN 0.263 nan 8.290 nan 0.000 0.529 213 D N 1.563 122.025 120.400 0.103 0.000 2.225 213 D HA 0.457 5.097 4.640 -0.000 0.000 0.249 213 D C -1.939 174.435 176.300 0.122 0.000 1.052 213 D CA -1.202 52.864 54.000 0.110 0.000 0.909 213 D CB 1.487 42.362 40.800 0.125 0.000 1.186 213 D HN 0.144 nan 8.370 nan 0.000 0.431 214 P HA 0.063 nan 4.420 nan 0.000 0.268 214 P C -0.133 177.289 177.300 0.203 0.000 1.205 214 P CA -0.150 63.054 63.100 0.174 0.000 0.771 214 P CB 0.702 32.507 31.700 0.175 0.000 0.858 215 D N -0.329 120.236 120.400 0.275 0.000 2.501 215 D HA 0.105 4.745 4.640 -0.000 0.000 0.224 215 D C 0.024 176.649 176.300 0.542 0.000 1.202 215 D CA 0.014 54.219 54.000 0.341 0.000 0.829 215 D CB -0.257 40.757 40.800 0.356 0.000 1.023 215 D HN 0.421 nan 8.370 nan 0.000 0.499 216 H N -0.812 118.432 119.070 0.290 0.000 3.112 216 H HA 0.029 4.585 4.556 -0.000 0.000 0.347 216 H C -0.749 174.704 175.328 0.209 0.000 1.188 216 H CA -0.558 55.621 56.048 0.218 0.000 1.240 216 H CB 1.070 30.803 29.762 -0.047 0.000 1.920 216 H HN -0.177 nan 8.280 nan 0.000 0.535 217 Y N 3.225 123.426 120.300 -0.166 0.000 2.193 217 Y HA -0.284 4.266 4.550 -0.000 0.000 0.285 217 Y C 2.506 178.469 175.900 0.105 0.000 1.166 217 Y CA 2.690 60.801 58.100 0.019 0.000 1.181 217 Y CB 0.055 38.494 38.460 -0.036 0.000 0.976 217 Y HN 0.590 nan 8.280 nan 0.000 0.520 218 S N -0.824 115.063 115.700 0.312 0.000 2.507 218 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 218 S C 1.343 175.975 174.600 0.053 0.000 0.988 218 S CA 1.042 59.340 58.200 0.165 0.000 0.944 218 S CB -0.373 62.938 63.200 0.185 0.000 0.762 218 S HN 0.529 nan 8.310 nan 0.000 0.526 219 K N 1.458 121.908 120.400 0.085 0.000 2.399 219 K HA 0.149 4.469 4.320 -0.000 0.000 0.204 219 K C 0.370 176.992 176.600 0.038 0.000 1.023 219 K CA -0.398 55.927 56.287 0.064 0.000 1.127 219 K CB 0.290 32.861 32.500 0.118 0.000 0.856 219 K HN 0.556 nan 8.250 nan 0.000 0.514 220 R N 0.792 121.250 120.500 -0.069 0.000 2.640 220 R HA -0.056 4.284 4.340 -0.000 0.000 0.270 220 R C -0.646 175.640 176.300 -0.023 0.000 1.024 220 R CA -0.167 55.875 56.100 -0.096 0.000 1.085 220 R CB 0.050 30.118 30.300 -0.387 0.000 0.963 220 R HN -0.020 nan 8.270 nan 0.000 0.426 221 Y N 2.718 122.976 120.300 -0.069 0.000 2.359 221 Y HA 0.094 4.644 4.550 -0.000 0.000 0.334 221 Y C 0.623 176.474 175.900 -0.082 0.000 1.058 221 Y CA 0.389 58.459 58.100 -0.050 0.000 1.244 221 Y CB 1.269 39.723 38.460 -0.009 0.000 1.187 221 Y HN 0.845 nan 8.280 nan 0.000 0.510 222 T N 1.464 115.595 114.554 -0.705 0.000 3.084 222 T HA 0.400 4.750 4.350 -0.000 0.000 0.270 222 T C 0.776 175.093 174.700 -0.638 0.000 1.008 222 T CA 0.107 61.893 62.100 -0.523 0.000 0.900 222 T CB -0.289 68.392 68.868 -0.312 0.000 1.084 222 T HN 0.734 nan 8.240 nan 0.000 0.538 223 G N 1.435 109.484 108.800 -1.251 0.000 2.508 223 G HA2 0.407 4.367 3.960 -0.000 0.000 0.278 223 G HA3 0.407 4.367 3.960 -0.000 0.000 0.278 223 G C 1.011 175.750 174.900 -0.268 0.000 1.389 223 G CA 0.258 44.937 45.100 -0.702 0.000 1.050 223 G HN 0.342 nan 8.290 nan 0.000 0.522 224 T N -2.906 111.666 114.554 0.031 0.000 3.014 224 T HA 0.175 4.525 4.350 -0.000 0.000 0.250 224 T C 0.981 175.787 174.700 0.177 0.000 1.060 224 T CA 0.130 62.283 62.100 0.089 0.000 1.040 224 T CB -0.083 68.812 68.868 0.046 0.000 0.971 224 T HN 0.476 nan 8.240 nan 0.000 0.497 225 Q N 1.674 121.638 119.800 0.273 0.000 2.479 225 Q HA 0.206 4.546 4.340 -0.000 0.000 0.267 225 Q C 0.010 176.095 176.000 0.142 0.000 1.071 225 Q CA 0.460 56.362 55.803 0.165 0.000 0.935 225 Q CB 0.087 28.880 28.738 0.091 0.000 1.295 225 Q HN 0.358 nan 8.270 nan 0.000 0.476 226 D N 1.273 121.726 120.400 0.088 0.000 2.708 226 D HA -0.243 4.397 4.640 -0.000 0.000 0.236 226 D C -1.137 175.214 176.300 0.086 0.000 1.146 226 D CA 1.106 55.168 54.000 0.104 0.000 0.662 226 D CB -1.748 39.102 40.800 0.083 0.000 1.059 226 D HN 0.886 nan 8.370 nan 0.000 0.428 227 N N -0.950 117.795 118.700 0.076 0.000 2.714 227 N HA -0.162 4.578 4.740 -0.000 0.000 0.252 227 N C 0.833 176.357 175.510 0.022 0.000 1.014 227 N CA 1.375 54.445 53.050 0.032 0.000 0.735 227 N CB -1.205 37.268 38.487 -0.023 0.000 0.924 227 N HN 0.880 nan 8.380 nan 0.000 0.540 228 G N -1.474 107.385 108.800 0.100 0.000 2.198 228 G HA2 0.080 4.040 3.960 -0.000 0.000 0.257 228 G HA3 0.080 4.040 3.960 -0.000 0.000 0.257 228 G C 0.836 175.855 174.900 0.199 0.000 1.042 228 G CA 0.572 45.742 45.100 0.117 0.000 0.791 228 G HN 1.629 nan 8.290 nan 0.000 0.502 229 G N -2.419 106.526 108.800 0.243 0.000 2.171 229 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.238 229 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.238 229 G C 1.649 176.599 174.900 0.083 0.000 1.039 229 G CA 1.380 46.603 45.100 0.204 0.000 0.759 229 G HN 2.150 nan 8.290 nan 0.000 0.501 230 V N -3.289 116.603 119.914 -0.038 0.000 2.490 230 V HA -0.087 4.033 4.120 -0.000 0.000 0.250 230 V C 1.977 177.976 176.094 -0.159 0.000 1.061 230 V CA 2.555 64.739 62.300 -0.194 0.000 1.064 230 V CB -0.672 30.796 31.823 -0.591 0.000 0.670 230 V HN 0.519 nan 8.190 nan 0.000 0.461 231 H N -0.881 118.215 119.070 0.044 0.000 2.539 231 H HA 0.439 4.995 4.556 -0.000 0.000 0.269 231 H C 1.709 177.077 175.328 0.068 0.000 0.980 231 H CA 0.905 57.004 56.048 0.085 0.000 1.152 231 H CB 0.225 30.032 29.762 0.074 0.000 1.407 231 H HN 0.435 nan 8.280 nan 0.000 0.564 232 I N -0.319 120.337 120.570 0.143 0.000 2.962 232 I HA -0.091 4.079 4.170 -0.000 0.000 0.246 232 I C 1.458 177.668 176.117 0.155 0.000 1.091 232 I CA 0.177 61.539 61.300 0.104 0.000 1.469 232 I CB 0.094 38.092 38.000 -0.002 0.000 1.324 232 I HN 0.100 nan 8.210 nan 0.000 0.461 233 N N 1.228 120.041 118.700 0.189 0.000 2.443 233 N HA -0.129 4.610 4.740 -0.000 0.000 0.184 233 N C 1.895 177.612 175.510 0.346 0.000 1.037 233 N CA 1.469 54.684 53.050 0.275 0.000 0.896 233 N CB -0.382 38.260 38.487 0.258 0.000 0.959 233 N HN 0.385 nan 8.380 nan 0.000 0.442 234 S N -0.337 115.509 115.700 0.243 0.000 2.419 234 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 234 S C 2.160 176.837 174.600 0.129 0.000 1.019 234 S CA 1.152 59.460 58.200 0.180 0.000 0.982 234 S CB -1.005 62.287 63.200 0.153 0.000 0.789 234 S HN 0.352 nan 8.310 nan 0.000 0.490 235 G N 2.074 110.961 108.800 0.146 0.000 2.469 235 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.220 235 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.220 235 G C 1.330 176.282 174.900 0.085 0.000 1.136 235 G CA 1.097 46.264 45.100 0.112 0.000 0.759 235 G HN 0.601 nan 8.290 nan 0.000 0.562 236 I N 0.678 121.329 120.570 0.135 0.000 2.226 236 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 236 I C 2.451 178.536 176.117 -0.053 0.000 1.100 236 I CA 0.663 62.033 61.300 0.117 0.000 1.374 236 I CB -0.093 38.095 38.000 0.312 0.000 1.057 236 I HN 0.085 nan 8.210 nan 0.000 0.413 237 I N 0.435 120.922 120.570 -0.137 0.000 2.333 237 I HA -0.173 3.997 4.170 -0.000 0.000 0.246 237 I C 2.151 178.187 176.117 -0.135 0.000 1.106 237 I CA 1.251 62.436 61.300 -0.192 0.000 1.411 237 I CB -1.692 36.182 38.000 -0.210 0.000 1.082 237 I HN 0.269 nan 8.210 nan 0.000 0.420 238 N N 1.580 120.239 118.700 -0.068 0.000 2.069 238 N HA -0.234 4.506 4.740 -0.000 0.000 0.191 238 N C 1.835 177.297 175.510 -0.080 0.000 1.031 238 N CA 1.338 54.359 53.050 -0.049 0.000 0.852 238 N CB -0.355 38.148 38.487 0.025 0.000 1.018 238 N HN 0.255 nan 8.380 nan 0.000 0.423 239 K N 1.106 121.445 120.400 -0.102 0.000 2.057 239 K HA 0.038 4.358 4.320 -0.000 0.000 0.207 239 K C 1.788 178.269 176.600 -0.198 0.000 1.049 239 K CA 1.373 57.560 56.287 -0.166 0.000 0.931 239 K CB -0.598 31.775 32.500 -0.212 0.000 0.714 239 K HN 0.136 nan 8.250 nan 0.000 0.440 240 A N 0.428 123.093 122.820 -0.258 0.000 1.902 240 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 240 A C 2.373 179.762 177.584 -0.325 0.000 1.181 240 A CA 2.066 53.865 52.037 -0.395 0.000 0.623 240 A CB -1.069 17.465 19.000 -0.777 0.000 0.818 240 A HN 0.435 nan 8.150 nan 0.000 0.443 241 A N -1.479 121.169 122.820 -0.287 0.000 1.898 241 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 241 A C 2.132 179.550 177.584 -0.278 0.000 1.181 241 A CA 1.607 53.449 52.037 -0.325 0.000 0.620 241 A CB -0.893 17.804 19.000 -0.505 0.000 0.819 241 A HN 0.751 nan 8.150 nan 0.000 0.442 242 Y N 0.639 120.694 120.300 -0.408 0.000 2.114 242 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 242 Y C 1.945 177.508 175.900 -0.562 0.000 1.165 242 Y CA 2.082 59.756 58.100 -0.710 0.000 1.148 242 Y CB -0.313 37.755 38.460 -0.653 0.000 0.972 242 Y HN 0.228 nan 8.280 nan 0.000 0.504 243 L N -0.439 120.571 121.223 -0.355 0.000 2.017 243 L HA -0.232 4.107 4.340 -0.000 0.000 0.208 243 L C 2.457 179.131 176.870 -0.328 0.000 1.073 243 L CA 1.528 56.166 54.840 -0.336 0.000 0.745 243 L CB -0.574 41.377 42.059 -0.180 0.000 0.894 243 L HN 0.277 nan 8.230 nan 0.000 0.432 244 I N -0.971 119.448 120.570 -0.251 0.000 2.208 244 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 244 I C 2.831 178.829 176.117 -0.199 0.000 1.097 244 I CA 1.539 62.748 61.300 -0.152 0.000 1.363 244 I CB -0.299 37.687 38.000 -0.022 0.000 1.051 244 I HN 0.228 nan 8.210 nan 0.000 0.413 245 S N -0.152 115.370 115.700 -0.296 0.000 2.357 245 S HA -0.137 4.333 4.470 -0.000 0.000 0.221 245 S C 1.950 176.328 174.600 -0.370 0.000 1.031 245 S CA 1.128 59.165 58.200 -0.272 0.000 0.982 245 S CB 0.056 63.147 63.200 -0.182 0.000 0.853 245 S HN 0.368 nan 8.310 nan 0.000 0.458 246 Q N 0.121 119.529 119.800 -0.654 0.000 2.392 246 Q HA 0.331 4.671 4.340 -0.000 0.000 0.219 246 Q C 1.226 176.961 176.000 -0.441 0.000 0.895 246 Q CA 0.647 56.071 55.803 -0.631 0.000 0.929 246 Q CB 0.111 28.192 28.738 -1.095 0.000 1.077 246 Q HN 0.615 nan 8.270 nan 0.000 0.532 247 G N 0.023 108.578 108.800 -0.408 0.000 2.795 247 G HA2 0.171 4.131 3.960 -0.000 0.000 0.664 247 G HA3 0.171 4.131 3.960 -0.000 0.000 0.664 247 G C 0.005 174.791 174.900 -0.190 0.000 1.381 247 G CA -0.056 44.901 45.100 -0.238 0.000 0.853 247 G HN 0.732 nan 8.290 nan 0.000 0.545 248 G N -2.131 106.615 108.800 -0.090 0.000 2.353 248 G HA2 0.630 4.589 3.960 -0.000 0.000 0.308 248 G HA3 0.630 4.589 3.960 -0.000 0.000 0.308 248 G C -0.717 174.189 174.900 0.010 0.000 1.418 248 G CA 0.494 45.577 45.100 -0.027 0.000 0.966 248 G HN 1.752 nan 8.290 nan 0.000 0.638 249 T N 0.401 114.974 114.554 0.032 0.000 2.770 249 T HA 0.608 4.957 4.350 -0.000 0.000 0.283 249 T C -0.793 173.964 174.700 0.096 0.000 0.988 249 T CA -0.189 61.943 62.100 0.053 0.000 0.957 249 T CB 1.242 70.123 68.868 0.022 0.000 0.930 249 T HN 0.820 nan 8.240 nan 0.000 0.443 250 H N 1.928 121.003 119.070 0.009 0.000 2.744 250 H HA 0.332 4.888 4.556 -0.000 0.000 0.339 250 H C -0.766 174.630 175.328 0.113 0.000 1.004 250 H CA -1.006 55.041 56.048 -0.001 0.000 1.257 250 H CB 0.187 29.983 29.762 0.056 0.000 1.552 250 H HN 0.672 nan 8.280 nan 0.000 0.522 251 Y N 3.390 123.506 120.300 -0.307 0.000 3.054 251 Y HA -0.268 4.282 4.550 -0.000 0.000 0.210 251 Y C 1.675 177.522 175.900 -0.090 0.000 1.212 251 Y CA 1.715 59.678 58.100 -0.228 0.000 1.118 251 Y CB -1.516 36.757 38.460 -0.311 0.000 1.292 251 Y HN 1.119 nan 8.280 nan 0.000 0.533 252 G N -2.327 106.498 108.800 0.041 0.000 2.199 252 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 252 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 252 G C -0.121 174.815 174.900 0.059 0.000 0.982 252 G CA -0.059 45.068 45.100 0.044 0.000 0.632 252 G HN 0.637 nan 8.290 nan 0.000 0.529 253 V N 1.777 121.744 119.914 0.089 0.000 2.370 253 V HA 0.629 4.749 4.120 -0.000 0.000 0.283 253 V C 0.528 176.670 176.094 0.080 0.000 1.023 253 V CA -0.261 62.093 62.300 0.090 0.000 0.857 253 V CB 1.634 33.531 31.823 0.124 0.000 0.985 253 V HN 0.303 nan 8.190 nan 0.000 0.443 254 S N 3.906 119.636 115.700 0.049 0.000 2.537 254 S HA 0.622 5.092 4.470 -0.000 0.000 0.275 254 S C -0.248 174.364 174.600 0.019 0.000 1.272 254 S CA -0.456 57.761 58.200 0.029 0.000 1.050 254 S CB 1.454 64.662 63.200 0.014 0.000 0.961 254 S HN 0.497 nan 8.310 nan 0.000 0.496 255 V N 3.638 123.551 119.914 -0.001 0.000 2.531 255 V HA 0.351 4.471 4.120 -0.000 0.000 0.301 255 V C -0.292 175.771 176.094 -0.051 0.000 1.034 255 V CA -0.872 61.414 62.300 -0.025 0.000 0.865 255 V CB 1.833 33.629 31.823 -0.044 0.000 0.995 255 V HN 0.647 nan 8.190 nan 0.000 0.424 256 V N 3.948 123.833 119.914 -0.049 0.000 2.455 256 V HA 0.460 4.580 4.120 -0.000 0.000 0.273 256 V C 1.112 177.151 176.094 -0.092 0.000 1.045 256 V CA 0.056 62.318 62.300 -0.063 0.000 0.976 256 V CB 1.117 32.911 31.823 -0.048 0.000 0.993 256 V HN 1.003 nan 8.190 nan 0.000 0.475 257 G N 4.033 112.760 108.800 -0.121 0.000 2.432 257 G HA2 0.474 4.434 3.960 -0.000 0.000 0.257 257 G HA3 0.474 4.434 3.960 -0.000 0.000 0.257 257 G C 0.577 175.401 174.900 -0.127 0.000 1.238 257 G CA -0.413 44.593 45.100 -0.157 0.000 0.838 257 G HN 0.968 nan 8.290 nan 0.000 0.547 258 I N -0.230 120.264 120.570 -0.126 0.000 4.082 258 I HA 0.551 4.721 4.170 -0.000 0.000 0.337 258 I C 0.799 176.853 176.117 -0.106 0.000 1.352 258 I CA 0.078 61.306 61.300 -0.120 0.000 1.097 258 I CB -0.005 37.911 38.000 -0.139 0.000 1.048 258 I HN 0.912 nan 8.210 nan 0.000 0.393 259 G N 1.925 110.663 108.800 -0.104 0.000 2.663 259 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 259 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 259 G C 0.074 174.944 174.900 -0.049 0.000 1.288 259 G CA -0.235 44.816 45.100 -0.082 0.000 0.836 259 G HN 0.284 nan 8.290 nan 0.000 0.584 260 R N -0.193 120.275 120.500 -0.052 0.000 2.092 260 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 260 R C 2.023 178.339 176.300 0.027 0.000 1.119 260 R CA 1.786 57.862 56.100 -0.039 0.000 0.970 260 R CB -0.206 29.986 30.300 -0.180 0.000 0.864 260 R HN 0.603 nan 8.270 nan 0.000 0.440 261 D N 0.669 121.091 120.400 0.037 0.000 2.097 261 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 261 D C 1.701 178.086 176.300 0.140 0.000 0.989 261 D CA 1.328 55.379 54.000 0.086 0.000 0.827 261 D CB -0.044 40.793 40.800 0.061 0.000 0.966 261 D HN 0.180 nan 8.370 nan 0.000 0.456 262 K N 0.122 120.588 120.400 0.109 0.000 2.057 262 K HA -0.098 4.221 4.320 -0.000 0.000 0.206 262 K C 2.107 178.837 176.600 0.218 0.000 1.050 262 K CA 0.335 56.718 56.287 0.161 0.000 0.935 262 K CB -0.219 32.261 32.500 -0.033 0.000 0.715 262 K HN 0.034 nan 8.250 nan 0.000 0.439 263 L N 1.178 122.492 121.223 0.151 0.000 1.990 263 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 263 L C 2.166 179.199 176.870 0.272 0.000 1.072 263 L CA 2.286 57.238 54.840 0.188 0.000 0.755 263 L CB -1.105 40.987 42.059 0.054 0.000 0.889 263 L HN 0.202 nan 8.230 nan 0.000 0.432 264 G N -0.832 108.114 108.800 0.244 0.000 2.476 264 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 264 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 264 G C 1.688 176.946 174.900 0.596 0.000 1.164 264 G CA 1.112 46.472 45.100 0.433 0.000 0.768 264 G HN 0.459 nan 8.290 nan 0.000 0.560 265 K N -0.138 120.542 120.400 0.466 0.000 2.026 265 K HA 0.045 4.365 4.320 -0.000 0.000 0.208 265 K C 2.467 179.304 176.600 0.396 0.000 1.048 265 K CA 1.064 57.607 56.287 0.427 0.000 0.929 265 K CB -0.248 32.452 32.500 0.333 0.000 0.713 265 K HN 0.336 nan 8.250 nan 0.000 0.439 266 I N -0.176 120.629 120.570 0.391 0.000 2.179 266 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 266 I C 1.923 178.201 176.117 0.269 0.000 1.088 266 I CA 1.327 62.810 61.300 0.305 0.000 1.357 266 I CB -0.180 38.007 38.000 0.312 0.000 1.051 266 I HN 0.045 nan 8.210 nan 0.000 0.409 267 F N -0.524 119.582 119.950 0.260 0.000 2.259 267 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 267 F C 2.397 178.438 175.800 0.402 0.000 1.088 267 F CA 1.194 59.360 58.000 0.277 0.000 1.358 267 F CB -0.611 38.484 39.000 0.158 0.000 1.040 267 F HN 0.009 nan 8.300 nan 0.000 0.505 268 Y N 0.842 121.445 120.300 0.505 0.000 2.181 268 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 268 Y C 2.711 178.663 175.900 0.086 0.000 1.146 268 Y CA 1.810 60.001 58.100 0.152 0.000 1.164 268 Y CB -0.393 37.908 38.460 -0.264 0.000 0.982 268 Y HN -0.075 nan 8.280 nan 0.000 0.515 269 R N 0.131 120.724 120.500 0.155 0.000 2.073 269 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 269 R C 2.398 178.730 176.300 0.054 0.000 1.134 269 R CA 1.363 57.503 56.100 0.066 0.000 0.952 269 R CB -0.598 29.796 30.300 0.156 0.000 0.850 269 R HN 0.408 nan 8.270 nan 0.000 0.433 270 A N 1.234 124.103 122.820 0.082 0.000 1.883 270 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 270 A C 2.050 179.648 177.584 0.024 0.000 1.186 270 A CA 1.517 53.595 52.037 0.069 0.000 0.624 270 A CB -0.805 18.112 19.000 -0.138 0.000 0.822 270 A HN 0.398 nan 8.150 nan 0.000 0.444 271 L N 0.375 121.588 121.223 -0.017 0.000 2.013 271 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 271 L C 2.642 179.412 176.870 -0.166 0.000 1.073 271 L CA 3.131 57.936 54.840 -0.059 0.000 0.753 271 L CB -0.862 41.164 42.059 -0.055 0.000 0.890 271 L HN 0.597 nan 8.230 nan 0.000 0.432 272 T N -5.236 109.131 114.554 -0.312 0.000 3.037 272 T HA 0.039 4.389 4.350 -0.000 0.000 0.251 272 T C 1.551 176.096 174.700 -0.259 0.000 1.079 272 T CA 0.269 62.165 62.100 -0.340 0.000 1.067 272 T CB 0.092 68.616 68.868 -0.573 0.000 0.948 272 T HN 0.352 nan 8.240 nan 0.000 0.496 273 Q N -1.013 118.624 119.800 -0.273 0.000 2.322 273 Q HA 0.296 4.636 4.340 -0.000 0.000 0.250 273 Q C 0.575 176.207 176.000 -0.613 0.000 0.853 273 Q CA 0.540 56.059 55.803 -0.472 0.000 0.951 273 Q CB 0.503 28.844 28.738 -0.662 0.000 1.114 273 Q HN 0.637 nan 8.270 nan 0.000 0.523 274 Y N -0.490 119.760 120.300 -0.083 0.000 2.652 274 Y HA 0.277 4.827 4.550 -0.000 0.000 0.274 274 Y C 0.843 176.705 175.900 -0.062 0.000 1.148 274 Y CA -0.348 57.709 58.100 -0.073 0.000 1.219 274 Y CB 0.764 39.172 38.460 -0.087 0.000 1.337 274 Y HN -0.138 nan 8.280 nan 0.000 0.490 275 L N 1.474 122.746 121.223 0.081 0.000 2.452 275 L HA 0.336 4.676 4.340 -0.000 0.000 0.267 275 L C 0.585 177.470 176.870 0.025 0.000 1.188 275 L CA 0.006 54.875 54.840 0.048 0.000 0.821 275 L CB 0.801 42.886 42.059 0.043 0.000 1.102 275 L HN 0.185 nan 8.230 nan 0.000 0.470 276 T N -1.849 112.724 114.554 0.032 0.000 2.864 276 T HA 0.415 4.765 4.350 -0.000 0.000 0.289 276 T C -2.300 172.422 174.700 0.036 0.000 1.082 276 T CA -1.782 60.332 62.100 0.023 0.000 1.009 276 T CB 1.793 70.672 68.868 0.019 0.000 1.234 276 T HN 0.208 nan 8.240 nan 0.000 0.526 277 P HA -0.034 nan 4.420 nan 0.000 0.219 277 P C 1.258 178.589 177.300 0.051 0.000 1.146 277 P CA 1.386 64.511 63.100 0.042 0.000 0.808 277 P CB -0.124 31.593 31.700 0.029 0.000 0.779 278 T N -6.122 108.458 114.554 0.042 0.000 3.134 278 T HA 0.224 4.574 4.350 -0.000 0.000 0.260 278 T C 0.628 175.359 174.700 0.050 0.000 1.027 278 T CA -0.344 61.781 62.100 0.042 0.000 0.913 278 T CB -0.682 68.203 68.868 0.027 0.000 1.046 278 T HN -0.193 nan 8.240 nan 0.000 0.553 279 S N 4.065 119.802 115.700 0.061 0.000 2.563 279 S HA 0.212 4.682 4.470 -0.000 0.000 0.294 279 S C 0.650 175.315 174.600 0.107 0.000 1.279 279 S CA -0.453 57.789 58.200 0.070 0.000 1.069 279 S CB -0.028 63.215 63.200 0.071 0.000 0.828 279 S HN 0.872 nan 8.310 nan 0.000 0.497 280 N N 1.590 120.351 118.700 0.102 0.000 2.604 280 N HA 0.357 5.097 4.740 -0.000 0.000 0.297 280 N C 0.477 176.158 175.510 0.286 0.000 1.266 280 N CA -0.807 52.337 53.050 0.157 0.000 0.961 280 N CB -0.192 38.336 38.487 0.068 0.000 1.166 280 N HN 0.271 nan 8.380 nan 0.000 0.601 281 F N -0.510 119.469 119.950 0.047 0.000 2.126 281 F HA -0.102 4.424 4.527 -0.000 0.000 0.299 281 F C 2.737 178.489 175.800 -0.080 0.000 1.096 281 F CA 1.259 59.285 58.000 0.043 0.000 1.255 281 F CB -1.189 37.870 39.000 0.098 0.000 0.997 281 F HN 0.624 nan 8.300 nan 0.000 0.479 282 S N -0.576 115.170 115.700 0.076 0.000 2.382 282 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 282 S C 1.939 176.470 174.600 -0.116 0.000 1.027 282 S CA 1.361 59.517 58.200 -0.073 0.000 0.991 282 S CB -0.231 62.918 63.200 -0.085 0.000 0.823 282 S HN 0.506 nan 8.310 nan 0.000 0.469 283 Q N -0.056 119.712 119.800 -0.054 0.000 2.167 283 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 283 Q C 2.160 178.085 176.000 -0.125 0.000 0.970 283 Q CA 1.275 57.034 55.803 -0.074 0.000 0.855 283 Q CB -0.283 28.445 28.738 -0.017 0.000 0.911 283 Q HN 0.514 nan 8.270 nan 0.000 0.438 284 L N 1.146 122.306 121.223 -0.105 0.000 2.017 284 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 284 L C 2.364 178.953 176.870 -0.467 0.000 1.073 284 L CA 1.853 56.583 54.840 -0.184 0.000 0.745 284 L CB -0.463 41.563 42.059 -0.056 0.000 0.894 284 L HN 0.070 nan 8.230 nan 0.000 0.432 285 R N -0.371 119.701 120.500 -0.715 0.000 2.096 285 R HA -0.208 4.132 4.340 -0.000 0.000 0.240 285 R C 2.130 178.051 176.300 -0.632 0.000 1.139 285 R CA 1.722 57.109 56.100 -1.190 0.000 0.952 285 R CB -0.544 29.143 30.300 -1.022 0.000 0.854 285 R HN 0.520 nan 8.270 nan 0.000 0.436 286 A N 0.675 123.254 122.820 -0.401 0.000 1.902 286 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 286 A C 2.382 179.759 177.584 -0.345 0.000 1.181 286 A CA 1.750 53.606 52.037 -0.301 0.000 0.623 286 A CB -0.755 18.118 19.000 -0.212 0.000 0.818 286 A HN 0.590 nan 8.150 nan 0.000 0.443 287 A N -0.205 122.414 122.820 -0.335 0.000 1.902 287 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 287 A C 2.506 179.851 177.584 -0.397 0.000 1.181 287 A CA 2.046 53.862 52.037 -0.368 0.000 0.623 287 A CB -0.990 17.910 19.000 -0.167 0.000 0.818 287 A HN 1.041 nan 8.150 nan 0.000 0.443 288 A N -0.620 121.967 122.820 -0.388 0.000 1.898 288 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 288 A C 2.229 179.684 177.584 -0.216 0.000 1.181 288 A CA 1.690 53.523 52.037 -0.339 0.000 0.620 288 A CB -0.903 17.872 19.000 -0.376 0.000 0.819 288 A HN 0.359 nan 8.150 nan 0.000 0.442 289 V N -0.124 119.645 119.914 -0.242 0.000 2.295 289 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 289 V C 2.775 178.761 176.094 -0.180 0.000 1.049 289 V CA 2.420 64.623 62.300 -0.162 0.000 1.024 289 V CB -0.705 31.016 31.823 -0.168 0.000 0.648 289 V HN 0.697 nan 8.190 nan 0.000 0.447 290 Q N 0.243 119.856 119.800 -0.311 0.000 2.124 290 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 290 Q C 2.314 178.129 176.000 -0.308 0.000 0.977 290 Q CA 2.177 57.748 55.803 -0.386 0.000 0.850 290 Q CB -0.448 27.882 28.738 -0.679 0.000 0.901 290 Q HN 0.631 nan 8.270 nan 0.000 0.429 291 S N 0.072 115.599 115.700 -0.288 0.000 2.356 291 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 291 S C 1.928 176.528 174.600 0.001 0.000 1.032 291 S CA 1.058 59.231 58.200 -0.046 0.000 1.005 291 S CB -0.622 62.583 63.200 0.009 0.000 0.867 291 S HN 0.601 nan 8.310 nan 0.000 0.449 292 A N 1.247 124.081 122.820 0.024 0.000 1.933 292 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 292 A C 2.303 179.952 177.584 0.109 0.000 1.175 292 A CA 1.946 54.075 52.037 0.153 0.000 0.628 292 A CB -1.248 17.854 19.000 0.169 0.000 0.814 292 A HN 0.474 nan 8.150 nan 0.000 0.444 293 T N 0.349 114.916 114.554 0.022 0.000 2.746 293 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 293 T C 1.488 176.180 174.700 -0.013 0.000 1.039 293 T CA 1.584 63.688 62.100 0.007 0.000 1.142 293 T CB -0.418 68.432 68.868 -0.030 0.000 0.866 293 T HN 0.477 nan 8.240 nan 0.000 0.444 294 D N 1.084 121.469 120.400 -0.025 0.000 2.117 294 D HA -0.015 4.625 4.640 -0.000 0.000 0.197 294 D C 2.060 178.297 176.300 -0.105 0.000 0.987 294 D CA 0.870 54.855 54.000 -0.025 0.000 0.829 294 D CB -0.345 40.475 40.800 0.033 0.000 0.961 294 D HN 0.316 nan 8.370 nan 0.000 0.460 295 L N -1.300 119.792 121.223 -0.219 0.000 2.162 295 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 295 L C 1.322 177.759 176.870 -0.723 0.000 1.086 295 L CA 0.864 55.367 54.840 -0.562 0.000 0.778 295 L CB -0.018 41.495 42.059 -0.910 0.000 0.928 295 L HN 0.061 nan 8.230 nan 0.000 0.446 296 Y N -1.147 119.171 120.300 0.030 0.000 2.499 296 Y HA 0.519 5.069 4.550 -0.000 0.000 0.253 296 Y C 0.942 176.850 175.900 0.015 0.000 1.105 296 Y CA -0.184 57.930 58.100 0.023 0.000 1.240 296 Y CB 0.547 39.022 38.460 0.025 0.000 1.289 296 Y HN 0.016 nan 8.280 nan 0.000 0.534 297 G N 0.407 109.267 108.800 0.101 0.000 2.650 297 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 297 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 297 G C 0.595 175.532 174.900 0.062 0.000 1.205 297 G CA -0.242 44.897 45.100 0.065 0.000 0.781 297 G HN 0.343 nan 8.290 nan 0.000 0.648 298 S N -1.067 114.652 115.700 0.032 0.000 2.447 298 S HA -0.030 4.439 4.470 -0.000 0.000 0.233 298 S C 2.072 176.685 174.600 0.022 0.000 1.006 298 S CA 2.185 60.397 58.200 0.020 0.000 0.957 298 S CB -0.174 63.029 63.200 0.005 0.000 0.773 298 S HN 2.127 nan 8.310 nan 0.000 0.507 299 T N 0.316 114.886 114.554 0.027 0.000 3.122 299 T HA 0.276 4.626 4.350 -0.000 0.000 0.250 299 T C 0.728 175.445 174.700 0.028 0.000 1.067 299 T CA 0.029 62.142 62.100 0.022 0.000 0.966 299 T CB -0.394 68.484 68.868 0.017 0.000 1.002 299 T HN 0.487 nan 8.240 nan 0.000 0.542 300 S N 0.813 116.540 115.700 0.045 0.000 2.584 300 S HA 0.168 4.637 4.470 -0.000 0.000 0.270 300 S C 1.318 175.929 174.600 0.019 0.000 1.346 300 S CA -0.467 57.761 58.200 0.046 0.000 1.018 300 S CB 1.277 64.538 63.200 0.102 0.000 0.899 300 S HN 0.218 nan 8.310 nan 0.000 0.542 301 Q N 0.935 120.730 119.800 -0.007 0.000 2.096 301 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 301 Q C 1.690 177.669 176.000 -0.035 0.000 0.982 301 Q CA 2.281 58.068 55.803 -0.027 0.000 0.850 301 Q CB -0.666 28.042 28.738 -0.050 0.000 0.901 301 Q HN 0.886 nan 8.270 nan 0.000 0.422 302 E N -0.809 119.353 120.200 -0.064 0.000 2.070 302 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 302 E C 1.999 178.617 176.600 0.031 0.000 1.004 302 E CA 1.580 57.936 56.400 -0.073 0.000 0.805 302 E CB -0.430 29.149 29.700 -0.202 0.000 0.744 302 E HN 0.198 nan 8.360 nan 0.000 0.451 303 V N 0.766 120.718 119.914 0.063 0.000 2.343 303 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 303 V C 2.173 178.290 176.094 0.039 0.000 1.051 303 V CA 1.844 64.178 62.300 0.057 0.000 1.036 303 V CB -0.800 31.052 31.823 0.048 0.000 0.654 303 V HN 0.383 nan 8.190 nan 0.000 0.451 304 A N -0.624 122.211 122.820 0.026 0.000 1.902 304 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 304 A C 2.478 180.078 177.584 0.028 0.000 1.181 304 A CA 2.248 54.297 52.037 0.021 0.000 0.623 304 A CB -0.662 18.344 19.000 0.010 0.000 0.818 304 A HN 0.514 nan 8.150 nan 0.000 0.443 305 S N -0.458 115.252 115.700 0.017 0.000 2.383 305 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 305 S C 1.888 176.519 174.600 0.052 0.000 1.026 305 S CA 1.315 59.523 58.200 0.012 0.000 0.981 305 S CB -0.436 62.751 63.200 -0.021 0.000 0.818 305 S HN 0.347 nan 8.310 nan 0.000 0.472 306 V N 2.474 122.444 119.914 0.093 0.000 2.287 306 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 306 V C 2.315 178.564 176.094 0.258 0.000 1.053 306 V CA 1.645 64.063 62.300 0.195 0.000 1.027 306 V CB -0.583 31.351 31.823 0.185 0.000 0.646 306 V HN 0.469 nan 8.190 nan 0.000 0.447 307 K N -0.540 119.947 120.400 0.146 0.000 2.032 307 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 307 K C 2.276 178.954 176.600 0.131 0.000 1.048 307 K CA 1.377 57.739 56.287 0.125 0.000 0.927 307 K CB -0.322 32.211 32.500 0.056 0.000 0.712 307 K HN 0.415 nan 8.250 nan 0.000 0.441 308 Q N 0.373 120.226 119.800 0.088 0.000 2.084 308 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 308 Q C 2.273 178.312 176.000 0.065 0.000 0.978 308 Q CA 1.625 57.469 55.803 0.068 0.000 0.844 308 Q CB -0.379 28.381 28.738 0.037 0.000 0.898 308 Q HN 0.354 nan 8.270 nan 0.000 0.426 309 A N 0.138 122.979 122.820 0.034 0.000 1.883 309 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 309 A C 1.937 179.444 177.584 -0.128 0.000 1.186 309 A CA 1.357 53.347 52.037 -0.077 0.000 0.624 309 A CB -0.898 18.003 19.000 -0.165 0.000 0.822 309 A HN 0.297 nan 8.150 nan 0.000 0.444 310 F N 0.460 120.424 119.950 0.023 0.000 2.234 310 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 310 F C 2.085 177.887 175.800 0.004 0.000 1.087 310 F CA 1.402 59.403 58.000 0.002 0.000 1.340 310 F CB -0.302 38.682 39.000 -0.026 0.000 1.031 310 F HN 0.185 nan 8.300 nan 0.000 0.500 311 D N 0.312 120.815 120.400 0.172 0.000 2.104 311 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 311 D C 2.373 178.753 176.300 0.135 0.000 0.994 311 D CA 1.508 55.580 54.000 0.119 0.000 0.830 311 D CB -0.647 40.213 40.800 0.100 0.000 0.959 311 D HN 0.229 nan 8.370 nan 0.000 0.452 312 A N 0.525 123.437 122.820 0.154 0.000 1.940 312 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 312 A C 2.192 180.002 177.584 0.377 0.000 1.176 312 A CA 1.861 54.059 52.037 0.268 0.000 0.631 312 A CB -0.499 18.664 19.000 0.271 0.000 0.814 312 A HN 0.264 nan 8.150 nan 0.000 0.446 313 V N -4.066 115.954 119.914 0.178 0.000 3.596 313 V HA 0.555 4.675 4.120 -0.000 0.000 0.289 313 V C 1.171 177.040 176.094 -0.376 0.000 1.336 313 V CA 0.577 62.914 62.300 0.062 0.000 1.137 313 V CB -0.828 31.022 31.823 0.045 0.000 0.966 313 V HN 1.515 nan 8.190 nan 0.000 0.428 314 G N 0.020 108.626 108.800 -0.324 0.000 2.136 314 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.242 314 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.242 314 G C -0.051 174.758 174.900 -0.152 0.000 0.989 314 G CA 0.058 44.958 45.100 -0.335 0.000 0.682 314 G HN 0.894 nan 8.290 nan 0.000 0.522 315 V N 0.481 120.362 119.914 -0.056 0.000 2.347 315 V HA 0.635 4.755 4.120 -0.000 0.000 0.280 315 V C 0.422 176.497 176.094 -0.032 0.000 1.021 315 V CA -0.562 61.691 62.300 -0.078 0.000 0.847 315 V CB 1.549 33.459 31.823 0.145 0.000 0.990 315 V HN 0.267 nan 8.190 nan 0.000 0.444 316 K N 0.000 120.332 120.400 -0.113 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 316 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543