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 3hpj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.777 174.900 -0.204 0.000 0.946 1 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 2 S N 0.360 115.911 115.700 -0.249 0.000 2.614 2 S HA 0.678 5.152 4.470 0.007 0.000 0.265 2 S C -0.634 173.654 174.600 -0.519 0.000 1.303 2 S CA -0.279 57.782 58.200 -0.233 0.000 1.000 2 S CB 0.439 63.570 63.200 -0.115 0.000 0.935 2 S HN 0.509 nan 8.310 nan 0.000 0.551 3 H N -0.137 118.938 119.070 0.008 0.000 2.985 3 H HA 0.615 5.176 4.556 0.008 0.000 0.360 3 H C -0.805 174.526 175.328 0.005 0.000 1.221 3 H CA -0.691 55.346 56.048 -0.019 0.000 1.121 3 H CB 1.869 31.556 29.762 -0.126 0.000 1.854 3 H HN 0.693 nan 8.280 nan 0.000 0.551 4 S N 0.902 116.710 115.700 0.180 0.000 2.556 4 S HA 0.562 5.036 4.470 0.007 0.000 0.271 4 S C -0.834 173.894 174.600 0.214 0.000 1.135 4 S CA -0.970 57.339 58.200 0.181 0.000 0.858 4 S CB 2.646 65.970 63.200 0.207 0.000 1.114 4 S HN 0.598 nan 8.310 nan 0.000 0.468 5 M N 2.220 121.959 119.600 0.231 0.000 2.253 5 M HA 0.621 5.106 4.480 0.007 0.000 0.314 5 M C -1.380 175.090 176.300 0.283 0.000 1.019 5 M CA -0.320 55.151 55.300 0.286 0.000 0.932 5 M CB 1.448 34.244 32.600 0.325 0.000 1.606 5 M HN 0.894 nan 8.290 nan 0.000 0.430 6 R N 3.200 123.837 120.500 0.228 0.000 2.673 6 R HA 0.521 4.865 4.340 0.007 0.000 0.281 6 R C -2.026 174.148 176.300 -0.210 0.000 0.991 6 R CA -0.625 55.509 56.100 0.057 0.000 0.896 6 R CB 2.243 32.544 30.300 -0.000 0.000 1.201 6 R HN 0.617 nan 8.270 nan 0.000 0.457 7 Y N 1.449 121.529 120.300 -0.368 0.000 2.393 7 Y HA 0.509 5.063 4.550 0.008 0.000 0.341 7 Y C -0.598 174.754 175.900 -0.913 0.000 0.988 7 Y CA -0.536 57.230 58.100 -0.556 0.000 1.078 7 Y CB 1.511 39.562 38.460 -0.681 0.000 1.203 7 Y HN 0.387 nan 8.280 nan 0.000 0.453 8 F N 3.099 122.728 119.950 -0.534 0.000 2.529 8 F HA 0.604 5.135 4.527 0.007 0.000 0.320 8 F C -1.218 174.189 175.800 -0.655 0.000 1.118 8 F CA -1.083 56.684 58.000 -0.389 0.000 0.915 8 F CB 1.363 40.254 39.000 -0.181 0.000 1.161 8 F HN 0.214 nan 8.300 nan 0.000 0.445 9 F N 0.620 120.620 119.950 0.083 0.000 2.547 9 F HA 0.615 5.147 4.527 0.008 0.000 0.316 9 F C -0.290 175.474 175.800 -0.060 0.000 1.121 9 F CA -0.834 57.152 58.000 -0.025 0.000 0.911 9 F CB 2.503 41.556 39.000 0.088 0.000 1.179 9 F HN 0.214 nan 8.300 nan 0.000 0.443 10 T N 1.181 115.751 114.554 0.027 0.000 2.841 10 T HA 0.453 4.807 4.350 0.007 0.000 0.285 10 T C -0.853 173.919 174.700 0.119 0.000 0.991 10 T CA -0.811 61.319 62.100 0.051 0.000 0.966 10 T CB 1.654 70.533 68.868 0.018 0.000 0.962 10 T HN 0.500 nan 8.240 nan 0.000 0.438 11 S N 2.547 118.362 115.700 0.192 0.000 2.552 11 S HA 0.688 5.162 4.470 0.007 0.000 0.314 11 S C -0.858 173.858 174.600 0.194 0.000 1.099 11 S CA -0.537 57.840 58.200 0.295 0.000 1.070 11 S CB 0.508 63.919 63.200 0.352 0.000 0.998 11 S HN 0.498 nan 8.310 nan 0.000 0.474 12 V N 5.107 125.125 119.914 0.173 0.000 2.443 12 V HA 0.469 4.593 4.120 0.007 0.000 0.293 12 V C 0.248 176.413 176.094 0.119 0.000 1.021 12 V CA -0.885 61.488 62.300 0.121 0.000 0.848 12 V CB 1.531 33.397 31.823 0.073 0.000 0.998 12 V HN 0.991 nan 8.190 nan 0.000 0.424 13 S N 5.010 120.785 115.700 0.124 0.000 2.576 13 S HA 0.550 5.025 4.470 0.007 0.000 0.276 13 S C 0.126 174.769 174.600 0.071 0.000 1.339 13 S CA -0.676 57.590 58.200 0.111 0.000 1.039 13 S CB 0.581 63.865 63.200 0.140 0.000 0.902 13 S HN 0.891 nan 8.310 nan 0.000 0.516 14 R N 0.077 120.613 120.500 0.062 0.000 2.718 14 R HA 0.380 4.725 4.340 0.007 0.000 0.266 14 R C -3.377 172.945 176.300 0.036 0.000 1.776 14 R CA -1.727 54.396 56.100 0.038 0.000 1.567 14 R CB -0.039 30.281 30.300 0.033 0.000 1.336 14 R HN 0.347 nan 8.270 nan 0.000 0.619 15 P HA -0.003 nan 4.420 nan 0.000 0.265 15 P C 0.939 178.254 177.300 0.025 0.000 1.187 15 P CA 1.389 64.510 63.100 0.036 0.000 0.766 15 P CB 0.719 32.444 31.700 0.041 0.000 0.820 16 G N 2.618 111.432 108.800 0.024 0.000 2.168 16 G HA2 -0.316 3.649 3.960 0.007 0.000 0.263 16 G HA3 -0.316 3.649 3.960 0.007 0.000 0.263 16 G C 0.473 175.383 174.900 0.017 0.000 0.977 16 G CA 0.111 45.221 45.100 0.018 0.000 0.659 16 G HN 0.638 nan 8.290 nan 0.000 0.533 17 R N -0.491 120.022 120.500 0.021 0.000 2.615 17 R HA 0.478 4.823 4.340 0.007 0.000 0.448 17 R C 1.423 177.739 176.300 0.026 0.000 1.009 17 R CA 0.098 56.210 56.100 0.020 0.000 1.111 17 R CB 0.476 30.788 30.300 0.019 0.000 1.461 17 R HN 1.310 nan 8.270 nan 0.000 0.587 18 G N 1.905 110.721 108.800 0.027 0.000 2.581 18 G HA2 -0.336 3.629 3.960 0.007 0.000 0.291 18 G HA3 -0.336 3.629 3.960 0.007 0.000 0.291 18 G C -0.235 174.690 174.900 0.042 0.000 1.277 18 G CA -0.333 44.786 45.100 0.031 0.000 0.959 18 G HN 0.373 nan 8.290 nan 0.000 0.554 19 E N 1.751 121.979 120.200 0.047 0.000 2.708 19 E HA 0.054 4.409 4.350 0.007 0.000 0.260 19 E C -1.877 174.772 176.600 0.081 0.000 0.937 19 E CA -0.047 56.390 56.400 0.062 0.000 0.953 19 E CB -0.041 29.698 29.700 0.065 0.000 0.915 19 E HN 0.184 nan 8.360 nan 0.000 0.487 20 P HA -0.052 nan 4.420 nan 0.000 0.264 20 P C 0.051 177.450 177.300 0.165 0.000 1.183 20 P CA 0.381 63.559 63.100 0.130 0.000 0.763 20 P CB 0.425 32.215 31.700 0.150 0.000 0.807 21 R N 3.255 123.848 120.500 0.154 0.000 2.401 21 R HA 0.249 4.593 4.340 0.007 0.000 0.299 21 R C -0.900 175.569 176.300 0.281 0.000 1.064 21 R CA -0.045 56.156 56.100 0.169 0.000 1.000 21 R CB -0.310 30.049 30.300 0.098 0.000 0.973 21 R HN 0.403 nan 8.270 nan 0.000 0.438 22 F N 5.548 125.589 119.950 0.152 0.000 2.477 22 F HA 0.486 5.017 4.527 0.008 0.000 0.335 22 F C -0.910 175.036 175.800 0.244 0.000 1.130 22 F CA -0.966 57.175 58.000 0.235 0.000 0.948 22 F CB 0.929 40.129 39.000 0.333 0.000 1.154 22 F HN 0.346 nan 8.300 nan 0.000 0.439 23 I N 5.539 125.872 120.570 -0.394 0.000 2.498 23 I HA 0.699 4.873 4.170 0.007 0.000 0.290 23 I C -0.727 175.115 176.117 -0.459 0.000 1.032 23 I CA -0.754 60.358 61.300 -0.313 0.000 1.073 23 I CB 1.921 39.839 38.000 -0.136 0.000 1.251 23 I HN 0.740 nan 8.210 nan 0.000 0.426 24 A N 6.121 128.797 122.820 -0.240 0.000 2.365 24 A HA 0.932 5.257 4.320 0.007 0.000 0.318 24 A C -0.832 176.692 177.584 -0.100 0.000 1.091 24 A CA -0.587 51.348 52.037 -0.170 0.000 0.763 24 A CB 1.695 20.789 19.000 0.157 0.000 1.248 24 A HN 0.650 nan 8.150 nan 0.000 0.442 25 V N -0.813 119.009 119.914 -0.154 0.000 2.971 25 V HA 0.991 5.115 4.120 0.007 0.000 0.309 25 V C -0.056 175.977 176.094 -0.103 0.000 1.130 25 V CA -0.109 62.128 62.300 -0.106 0.000 0.964 25 V CB 1.508 33.303 31.823 -0.046 0.000 1.029 25 V HN 1.594 nan 8.190 nan 0.000 0.427 26 G N 1.541 110.122 108.800 -0.365 0.000 2.542 26 G HA2 0.719 4.684 3.960 0.007 0.000 0.311 26 G HA3 0.719 4.684 3.960 0.007 0.000 0.311 26 G C -2.084 172.582 174.900 -0.390 0.000 1.298 26 G CA -0.673 44.021 45.100 -0.676 0.000 0.973 26 G HN 0.691 nan 8.290 nan 0.000 0.487 27 Y N 0.388 120.749 120.300 0.101 0.000 2.462 27 Y HA 0.517 5.073 4.550 0.010 0.000 0.346 27 Y C -0.049 176.146 175.900 0.493 0.000 0.976 27 Y CA -0.795 57.545 58.100 0.400 0.000 1.044 27 Y CB 2.854 41.508 38.460 0.324 0.000 1.230 27 Y HN 0.363 nan 8.280 nan 0.000 0.455 28 V N 4.543 124.810 119.914 0.587 0.000 2.370 28 V HA 0.268 4.393 4.120 0.007 0.000 0.283 28 V C -0.154 176.179 176.094 0.399 0.000 1.023 28 V CA -0.647 61.867 62.300 0.358 0.000 0.857 28 V CB 0.842 32.729 31.823 0.105 0.000 0.985 28 V HN 0.977 nan 8.190 nan 0.000 0.443 29 D N 3.370 123.973 120.400 0.338 0.000 3.771 29 D HA -0.241 4.403 4.640 0.007 0.000 0.145 29 D C 0.549 177.061 176.300 0.353 0.000 0.892 29 D CA 1.831 56.005 54.000 0.290 0.000 1.080 29 D CB -0.330 40.646 40.800 0.295 0.000 0.498 29 D HN 0.715 nan 8.370 nan 0.000 0.499 30 D N 0.771 121.408 120.400 0.395 0.000 2.358 30 D HA 0.127 4.772 4.640 0.007 0.000 0.224 30 D C -0.227 176.531 176.300 0.763 0.000 1.123 30 D CA 0.433 54.729 54.000 0.494 0.000 0.833 30 D CB 0.218 41.178 40.800 0.267 0.000 0.946 30 D HN 0.051 nan 8.370 nan 0.000 0.505 31 T N 1.051 116.019 114.554 0.690 0.000 2.809 31 T HA 0.144 4.498 4.350 0.007 0.000 0.296 31 T C 0.084 174.958 174.700 0.291 0.000 1.015 31 T CA -0.524 61.872 62.100 0.494 0.000 0.954 31 T CB 2.372 71.522 68.868 0.470 0.000 0.950 31 T HN -0.040 nan 8.240 nan 0.000 0.450 32 Q N 2.331 122.024 119.800 -0.178 0.000 2.364 32 Q HA 0.227 4.572 4.340 0.007 0.000 0.267 32 Q C -0.082 175.836 176.000 -0.137 0.000 0.999 32 Q CA 0.192 55.612 55.803 -0.638 0.000 0.886 32 Q CB 0.327 28.627 28.738 -0.731 0.000 1.243 32 Q HN 0.835 nan 8.270 nan 0.000 0.415 33 F N 1.679 121.421 119.950 -0.346 0.000 2.856 33 F HA 0.281 4.811 4.527 0.005 0.000 0.338 33 F C -0.493 175.169 175.800 -0.230 0.000 1.005 33 F CA -0.444 57.328 58.000 -0.380 0.000 1.155 33 F CB 0.259 38.906 39.000 -0.588 0.000 1.010 33 F HN 0.169 nan 8.300 nan 0.000 0.587 34 V N 0.794 120.307 119.914 -0.670 0.000 3.078 34 V HA 0.909 5.033 4.120 0.007 0.000 0.311 34 V C -0.842 175.124 176.094 -0.213 0.000 1.138 34 V CA -1.171 60.940 62.300 -0.315 0.000 1.007 34 V CB 1.894 33.571 31.823 -0.243 0.000 1.045 34 V HN 0.565 nan 8.190 nan 0.000 0.432 35 R N 1.689 122.165 120.500 -0.040 0.000 2.739 35 R HA 0.862 5.206 4.340 0.007 0.000 0.271 35 R C -1.908 174.481 176.300 0.149 0.000 1.010 35 R CA -0.672 55.425 56.100 -0.004 0.000 0.897 35 R CB 1.976 32.237 30.300 -0.065 0.000 1.236 35 R HN 0.893 nan 8.270 nan 0.000 0.466 36 F N 1.120 121.066 119.950 -0.005 0.000 2.581 36 F HA 0.474 5.005 4.527 0.006 0.000 0.311 36 F C -1.784 174.024 175.800 0.014 0.000 1.113 36 F CA -0.609 57.418 58.000 0.045 0.000 0.935 36 F CB 2.452 41.537 39.000 0.141 0.000 1.232 36 F HN 0.715 nan 8.300 nan 0.000 0.445 37 D N 2.727 122.749 120.400 -0.630 0.000 2.593 37 D HA 0.209 4.853 4.640 0.007 0.000 0.251 37 D C 0.485 176.348 176.300 -0.730 0.000 1.140 37 D CA -0.045 53.666 54.000 -0.482 0.000 0.855 37 D CB 2.223 42.864 40.800 -0.265 0.000 1.267 37 D HN 0.547 nan 8.370 nan 0.000 0.532 38 S N 2.509 118.009 115.700 -0.333 0.000 2.423 38 S HA -0.142 4.332 4.470 0.007 0.000 0.231 38 S C 0.863 175.410 174.600 -0.088 0.000 1.014 38 S CA 0.744 58.877 58.200 -0.112 0.000 0.965 38 S CB 0.040 63.431 63.200 0.317 0.000 0.785 38 S HN 0.395 nan 8.310 nan 0.000 0.495 39 D N 2.258 122.607 120.400 -0.085 0.000 2.349 39 D HA 0.415 5.060 4.640 0.007 0.000 0.224 39 D C 0.806 177.047 176.300 -0.098 0.000 1.029 39 D CA 0.534 54.496 54.000 -0.062 0.000 0.879 39 D CB -0.097 40.683 40.800 -0.034 0.000 0.906 39 D HN 0.613 nan 8.370 nan 0.000 0.528 40 A N 0.355 123.072 122.820 -0.170 0.000 2.313 40 A HA 0.560 4.885 4.320 0.007 0.000 0.261 40 A C 1.642 179.161 177.584 -0.108 0.000 1.090 40 A CA 0.206 52.154 52.037 -0.149 0.000 0.807 40 A CB 0.595 19.481 19.000 -0.190 0.000 1.055 40 A HN 0.120 nan 8.150 nan 0.000 0.492 41 A N 0.644 123.417 122.820 -0.078 0.000 1.877 41 A HA -0.096 4.229 4.320 0.007 0.000 0.216 41 A C 2.468 180.029 177.584 -0.039 0.000 1.186 41 A CA 2.605 54.613 52.037 -0.049 0.000 0.620 41 A CB -1.258 17.717 19.000 -0.043 0.000 0.822 41 A HN 1.710 nan 8.150 nan 0.000 0.443 42 S N -2.123 113.548 115.700 -0.050 0.000 2.383 42 S HA -0.165 4.310 4.470 0.007 0.000 0.227 42 S C 0.892 175.508 174.600 0.027 0.000 1.026 42 S CA 1.278 59.465 58.200 -0.021 0.000 0.981 42 S CB -0.305 62.875 63.200 -0.034 0.000 0.818 42 S HN 0.540 nan 8.310 nan 0.000 0.472 43 Q N 0.542 120.356 119.800 0.024 0.000 2.475 43 Q HA -0.121 4.223 4.340 0.007 0.000 0.280 43 Q C -0.779 175.438 176.000 0.362 0.000 1.234 43 Q CA 0.935 56.852 55.803 0.189 0.000 0.873 43 Q CB -1.365 27.474 28.738 0.170 0.000 1.256 43 Q HN 0.704 nan 8.270 nan 0.000 0.475 44 R N -0.441 120.244 120.500 0.308 0.000 2.795 44 R HA 0.533 4.877 4.340 0.007 0.000 0.275 44 R C 0.194 176.754 176.300 0.433 0.000 0.981 44 R CA -1.326 54.960 56.100 0.310 0.000 0.917 44 R CB 0.895 31.273 30.300 0.128 0.000 1.202 44 R HN 0.138 nan 8.270 nan 0.000 0.469 45 M N 1.779 121.616 119.600 0.394 0.000 2.238 45 M HA 0.066 4.551 4.480 0.007 0.000 0.350 45 M C -0.484 175.980 176.300 0.274 0.000 1.321 45 M CA 1.234 56.774 55.300 0.399 0.000 1.097 45 M CB 0.296 33.132 32.600 0.393 0.000 1.713 45 M HN 0.396 nan 8.290 nan 0.000 0.455 46 E N 6.152 126.440 120.200 0.146 0.000 2.288 46 E HA 0.532 4.887 4.350 0.007 0.000 0.268 46 E C -2.573 173.936 176.600 -0.152 0.000 0.885 46 E CA -2.132 54.163 56.400 -0.176 0.000 0.767 46 E CB 1.549 31.165 29.700 -0.141 0.000 1.220 46 E HN 0.471 nan 8.360 nan 0.000 0.427 47 P HA 0.150 nan 4.420 nan 0.000 0.275 47 P C -0.292 176.933 177.300 -0.124 0.000 1.227 47 P CA -0.304 62.743 63.100 -0.089 0.000 0.781 47 P CB 0.973 32.565 31.700 -0.180 0.000 0.906 48 R N 0.673 121.098 120.500 -0.126 0.000 2.566 48 R HA 0.504 4.848 4.340 0.007 0.000 0.388 48 R C -0.021 176.158 176.300 -0.201 0.000 0.989 48 R CA -0.318 55.684 56.100 -0.162 0.000 1.164 48 R CB 0.675 30.872 30.300 -0.172 0.000 1.459 48 R HN 0.555 nan 8.270 nan 0.000 0.553 49 A N 0.973 123.608 122.820 -0.308 0.000 2.449 49 A HA 0.630 4.955 4.320 0.007 0.000 0.302 49 A C -2.212 175.102 177.584 -0.450 0.000 1.048 49 A CA -1.271 50.485 52.037 -0.468 0.000 0.708 49 A CB 1.941 20.346 19.000 -0.993 0.000 1.274 49 A HN -0.189 nan 8.150 nan 0.000 0.410 50 P HA -0.123 nan 4.420 nan 0.000 0.218 50 P C 1.335 178.598 177.300 -0.060 0.000 1.149 50 P CA 1.404 64.439 63.100 -0.108 0.000 0.817 50 P CB -0.101 31.605 31.700 0.009 0.000 0.785 51 W N -1.092 120.221 121.300 0.020 0.000 2.699 51 W HA 0.132 4.791 4.660 -0.001 0.000 0.249 51 W C 1.140 177.669 176.519 0.017 0.000 1.280 51 W CA -0.085 57.267 57.345 0.012 0.000 1.345 51 W CB -1.181 28.269 29.460 -0.016 0.000 1.128 51 W HN -0.090 nan 8.180 nan 0.000 0.642 52 I N 1.525 121.908 120.570 -0.312 0.000 3.645 52 I HA -0.005 4.169 4.170 0.007 0.000 0.300 52 I C 2.131 178.336 176.117 0.146 0.000 1.260 52 I CA 0.841 62.047 61.300 -0.156 0.000 1.365 52 I CB -0.206 37.580 38.000 -0.357 0.000 1.077 52 I HN -0.187 nan 8.210 nan 0.000 0.439 53 E N 0.530 120.800 120.200 0.116 0.000 2.273 53 E HA -0.298 4.056 4.350 0.007 0.000 0.198 53 E C 1.752 178.488 176.600 0.226 0.000 1.002 53 E CA 1.396 57.905 56.400 0.181 0.000 0.828 53 E CB -0.116 29.611 29.700 0.044 0.000 0.747 53 E HN 0.704 nan 8.360 nan 0.000 0.491 54 Q N 0.576 120.479 119.800 0.173 0.000 2.432 54 Q HA 0.036 4.380 4.340 0.007 0.000 0.205 54 Q C 0.134 176.226 176.000 0.153 0.000 0.945 54 Q CA 0.290 56.183 55.803 0.150 0.000 0.924 54 Q CB 0.169 28.979 28.738 0.121 0.000 1.016 54 Q HN 0.073 nan 8.270 nan 0.000 0.503 55 E N 1.956 122.231 120.200 0.124 0.000 2.392 55 E HA 0.160 4.515 4.350 0.007 0.000 0.264 55 E C 0.249 176.962 176.600 0.188 0.000 1.024 55 E CA 0.461 56.852 56.400 -0.016 0.000 0.903 55 E CB 0.855 30.183 29.700 -0.621 0.000 0.963 55 E HN 0.351 nan 8.360 nan 0.000 0.432 56 G N 2.604 111.510 108.800 0.176 0.000 2.563 56 G HA2 0.150 4.114 3.960 0.007 0.000 0.283 56 G HA3 0.150 4.114 3.960 0.007 0.000 0.283 56 G C -1.439 173.673 174.900 0.353 0.000 1.309 56 G CA -0.833 44.417 45.100 0.251 0.000 1.022 56 G HN 0.308 nan 8.290 nan 0.000 0.501 57 P HA -0.139 nan 4.420 nan 0.000 0.218 57 P C 1.349 178.798 177.300 0.247 0.000 1.148 57 P CA 0.961 64.246 63.100 0.309 0.000 0.822 57 P CB 0.239 32.057 31.700 0.197 0.000 0.784 58 E N -0.350 119.963 120.200 0.187 0.000 2.058 58 E HA -0.213 4.141 4.350 0.007 0.000 0.194 58 E C 2.085 178.750 176.600 0.110 0.000 0.997 58 E CA 1.173 57.655 56.400 0.135 0.000 0.801 58 E CB -0.854 28.923 29.700 0.129 0.000 0.746 58 E HN 0.245 nan 8.360 nan 0.000 0.450 59 Y N -0.448 119.835 120.300 -0.028 0.000 2.097 59 Y HA -0.257 4.300 4.550 0.011 0.000 0.282 59 Y C 2.208 177.972 175.900 -0.226 0.000 1.152 59 Y CA 2.475 60.456 58.100 -0.198 0.000 1.136 59 Y CB -0.763 37.487 38.460 -0.350 0.000 0.975 59 Y HN 0.059 nan 8.280 nan 0.000 0.498 60 W N 0.728 122.181 121.300 0.255 0.000 2.358 60 W HA -0.175 4.488 4.660 0.004 0.000 0.303 60 W C 2.154 178.687 176.519 0.023 0.000 1.208 60 W CA 0.992 58.426 57.345 0.148 0.000 1.274 60 W CB -0.378 29.191 29.460 0.181 0.000 1.138 60 W HN 0.083 nan 8.180 nan 0.000 0.515 61 D N -0.546 119.989 120.400 0.224 0.000 2.117 61 D HA -0.119 4.526 4.640 0.007 0.000 0.197 61 D C 2.377 178.678 176.300 0.001 0.000 0.987 61 D CA 1.781 55.845 54.000 0.107 0.000 0.829 61 D CB -1.141 39.712 40.800 0.089 0.000 0.961 61 D HN 0.200 nan 8.370 nan 0.000 0.460 62 G N 0.994 109.755 108.800 -0.066 0.000 2.421 62 G HA2 -0.230 3.735 3.960 0.007 0.000 0.216 62 G HA3 -0.230 3.735 3.960 0.007 0.000 0.216 62 G C 1.497 176.265 174.900 -0.220 0.000 1.171 62 G CA 0.462 45.474 45.100 -0.148 0.000 0.775 62 G HN 0.135 nan 8.290 nan 0.000 0.543 63 E N 0.504 120.522 120.200 -0.304 0.000 2.153 63 E HA -0.080 4.274 4.350 0.007 0.000 0.194 63 E C 2.705 179.208 176.600 -0.162 0.000 0.988 63 E CA 1.233 57.459 56.400 -0.291 0.000 0.811 63 E CB -0.740 28.731 29.700 -0.381 0.000 0.746 63 E HN 0.330 nan 8.360 nan 0.000 0.466 64 T N 1.000 115.518 114.554 -0.061 0.000 2.737 64 T HA -0.116 4.238 4.350 0.007 0.000 0.265 64 T C 1.963 176.571 174.700 -0.154 0.000 1.038 64 T CA 1.165 63.238 62.100 -0.045 0.000 1.144 64 T CB -0.067 68.846 68.868 0.076 0.000 0.866 64 T HN 0.124 nan 8.240 nan 0.000 0.434 65 R N 1.048 121.469 120.500 -0.132 0.000 2.094 65 R HA -0.123 4.221 4.340 0.007 0.000 0.239 65 R C 2.363 178.512 176.300 -0.252 0.000 1.137 65 R CA 1.661 57.667 56.100 -0.157 0.000 0.943 65 R CB -0.067 30.162 30.300 -0.119 0.000 0.850 65 R HN 0.332 nan 8.270 nan 0.000 0.433 66 K N -0.532 119.682 120.400 -0.309 0.000 2.057 66 K HA -0.100 4.225 4.320 0.007 0.000 0.207 66 K C 1.991 178.136 176.600 -0.758 0.000 1.049 66 K CA 1.294 57.296 56.287 -0.475 0.000 0.931 66 K CB -0.196 32.043 32.500 -0.435 0.000 0.714 66 K HN 0.064 nan 8.250 nan 0.000 0.440 67 V N 1.523 121.101 119.914 -0.560 0.000 2.548 67 V HA -0.195 3.929 4.120 0.007 0.000 0.249 67 V C 1.766 177.513 176.094 -0.578 0.000 1.055 67 V CA 1.675 63.669 62.300 -0.510 0.000 1.065 67 V CB -0.128 31.493 31.823 -0.336 0.000 0.681 67 V HN 0.220 nan 8.190 nan 0.000 0.462 68 K N -0.241 119.825 120.400 -0.557 0.000 2.155 68 K HA 0.022 4.347 4.320 0.007 0.000 0.203 68 K C 2.206 178.625 176.600 -0.302 0.000 1.052 68 K CA 1.198 57.242 56.287 -0.405 0.000 0.948 68 K CB -0.311 32.051 32.500 -0.230 0.000 0.728 68 K HN 0.533 nan 8.250 nan 0.000 0.448 69 A N 1.085 123.719 122.820 -0.309 0.000 1.877 69 A HA -0.193 4.131 4.320 0.007 0.000 0.216 69 A C 1.685 179.138 177.584 -0.218 0.000 1.186 69 A CA 1.504 53.401 52.037 -0.232 0.000 0.620 69 A CB -0.695 18.185 19.000 -0.200 0.000 0.822 69 A HN 0.238 nan 8.150 nan 0.000 0.443 70 H N -0.291 118.556 119.070 -0.373 0.000 2.352 70 H HA -0.090 4.470 4.556 0.007 0.000 0.299 70 H C 2.573 177.432 175.328 -0.781 0.000 1.097 70 H CA 1.251 56.988 56.048 -0.519 0.000 1.311 70 H CB -0.887 28.669 29.762 -0.342 0.000 1.377 70 H HN 0.484 nan 8.280 nan 0.000 0.504 71 S N 0.047 115.240 115.700 -0.845 0.000 2.372 71 S HA -0.214 4.260 4.470 0.007 0.000 0.227 71 S C 2.077 176.437 174.600 -0.400 0.000 1.044 71 S CA 1.465 59.083 58.200 -0.971 0.000 1.050 71 S CB 0.047 62.963 63.200 -0.474 0.000 0.901 71 S HN 0.379 nan 8.310 nan 0.000 0.447 72 Q N 0.292 119.929 119.800 -0.272 0.000 2.084 72 Q HA -0.073 4.271 4.340 0.007 0.000 0.202 72 Q C 2.640 178.541 176.000 -0.164 0.000 0.978 72 Q CA 1.974 57.680 55.803 -0.161 0.000 0.844 72 Q CB -1.551 27.113 28.738 -0.123 0.000 0.898 72 Q HN 0.848 nan 8.270 nan 0.000 0.426 73 T N -0.963 113.443 114.554 -0.247 0.000 2.857 73 T HA -0.145 4.210 4.350 0.007 0.000 0.266 73 T C 1.569 176.157 174.700 -0.187 0.000 1.048 73 T CA 1.091 63.050 62.100 -0.234 0.000 1.139 73 T CB -0.192 68.518 68.868 -0.264 0.000 0.874 73 T HN 0.247 nan 8.240 nan 0.000 0.455 74 H N 0.833 119.860 119.070 -0.071 0.000 2.457 74 H HA 0.148 4.708 4.556 0.007 0.000 0.294 74 H C 2.506 177.843 175.328 0.016 0.000 1.064 74 H CA 1.317 57.371 56.048 0.010 0.000 1.330 74 H CB -0.317 29.488 29.762 0.072 0.000 1.395 74 H HN 0.451 nan 8.280 nan 0.000 0.541 75 R N 0.834 121.381 120.500 0.077 0.000 2.081 75 R HA -0.095 4.249 4.340 0.007 0.000 0.235 75 R C 2.050 178.361 176.300 0.018 0.000 1.131 75 R CA 1.247 57.379 56.100 0.052 0.000 0.960 75 R CB -0.083 30.229 30.300 0.019 0.000 0.856 75 R HN 0.055 nan 8.270 nan 0.000 0.436 76 V N 1.487 121.392 119.914 -0.015 0.000 2.358 76 V HA -0.216 3.909 4.120 0.007 0.000 0.246 76 V C 1.686 177.744 176.094 -0.059 0.000 1.047 76 V CA 1.986 64.261 62.300 -0.043 0.000 1.035 76 V CB -0.521 31.267 31.823 -0.057 0.000 0.658 76 V HN 0.351 nan 8.190 nan 0.000 0.452 77 D N 0.293 120.679 120.400 -0.024 0.000 2.133 77 D HA -0.177 4.467 4.640 0.007 0.000 0.195 77 D C 2.117 178.355 176.300 -0.102 0.000 0.997 77 D CA 1.317 55.290 54.000 -0.046 0.000 0.840 77 D CB -0.284 40.580 40.800 0.107 0.000 0.947 77 D HN 0.345 nan 8.370 nan 0.000 0.452 78 L N 0.394 121.611 121.223 -0.011 0.000 2.046 78 L HA -0.090 4.255 4.340 0.007 0.000 0.208 78 L C 2.598 179.431 176.870 -0.061 0.000 1.077 78 L CA 1.475 56.320 54.840 0.007 0.000 0.747 78 L CB -0.646 41.473 42.059 0.100 0.000 0.896 78 L HN 0.094 nan 8.230 nan 0.000 0.432 79 G N -1.028 107.730 108.800 -0.070 0.000 2.421 79 G HA2 -0.240 3.724 3.960 0.007 0.000 0.216 79 G HA3 -0.240 3.724 3.960 0.007 0.000 0.216 79 G C 1.556 176.335 174.900 -0.203 0.000 1.171 79 G CA 1.265 46.306 45.100 -0.098 0.000 0.775 79 G HN 0.293 nan 8.290 nan 0.000 0.543 80 T N 1.462 115.842 114.554 -0.290 0.000 2.684 80 T HA -0.091 4.264 4.350 0.007 0.000 0.267 80 T C 2.432 176.660 174.700 -0.788 0.000 1.036 80 T CA 1.174 62.950 62.100 -0.541 0.000 1.148 80 T CB -0.236 68.301 68.868 -0.552 0.000 0.863 80 T HN 0.155 nan 8.240 nan 0.000 0.436 81 L N 0.251 121.118 121.223 -0.594 0.000 2.056 81 L HA -0.007 4.338 4.340 0.007 0.000 0.207 81 L C 2.895 179.639 176.870 -0.211 0.000 1.078 81 L CA 1.162 55.687 54.840 -0.524 0.000 0.749 81 L CB -0.472 41.035 42.059 -0.920 0.000 0.901 81 L HN 0.112 nan 8.230 nan 0.000 0.433 82 R N 0.263 120.660 120.500 -0.172 0.000 2.103 82 R HA -0.177 4.167 4.340 0.007 0.000 0.242 82 R C 2.209 178.483 176.300 -0.043 0.000 1.142 82 R CA 1.678 57.737 56.100 -0.068 0.000 0.960 82 R CB -0.547 29.718 30.300 -0.059 0.000 0.858 82 R HN 0.450 nan 8.270 nan 0.000 0.439 83 G N -0.569 108.156 108.800 -0.126 0.000 2.408 83 G HA2 -0.248 3.716 3.960 0.007 0.000 0.217 83 G HA3 -0.248 3.716 3.960 0.007 0.000 0.217 83 G C 0.991 175.875 174.900 -0.026 0.000 1.150 83 G CA 0.467 45.507 45.100 -0.099 0.000 0.776 83 G HN 0.293 nan 8.290 nan 0.000 0.542 84 Y N -0.548 119.657 120.300 -0.159 0.000 2.242 84 Y HA 0.058 4.613 4.550 0.007 0.000 0.291 84 Y C 1.963 177.662 175.900 -0.335 0.000 1.137 84 Y CA 0.005 57.927 58.100 -0.296 0.000 1.181 84 Y CB -0.511 37.662 38.460 -0.478 0.000 0.989 84 Y HN 0.289 nan 8.280 nan 0.000 0.527 85 Y N -0.722 119.642 120.300 0.108 0.000 2.458 85 Y HA 0.156 4.710 4.550 0.007 0.000 0.256 85 Y C 0.718 176.651 175.900 0.054 0.000 1.159 85 Y CA -0.460 57.692 58.100 0.086 0.000 1.261 85 Y CB -0.395 38.135 38.460 0.116 0.000 1.119 85 Y HN 0.064 nan 8.280 nan 0.000 0.524 86 N N 0.927 119.710 118.700 0.139 0.000 2.754 86 N HA -0.226 4.519 4.740 0.007 0.000 0.248 86 N C -0.594 174.971 175.510 0.092 0.000 1.093 86 N CA 0.514 53.619 53.050 0.090 0.000 0.699 86 N CB -0.674 37.859 38.487 0.077 0.000 1.016 86 N HN 0.448 nan 8.380 nan 0.000 0.552 87 Q N -0.244 119.610 119.800 0.091 0.000 2.260 87 Q HA 0.429 4.773 4.340 0.007 0.000 0.242 87 Q C 0.287 176.333 176.000 0.077 0.000 0.932 87 Q CA -0.469 55.386 55.803 0.086 0.000 0.891 87 Q CB 1.341 30.098 28.738 0.031 0.000 1.222 87 Q HN 0.308 nan 8.270 nan 0.000 0.453 88 S N 0.396 116.156 115.700 0.098 0.000 2.584 88 S HA -0.048 4.427 4.470 0.007 0.000 0.270 88 S C 0.887 175.545 174.600 0.096 0.000 1.346 88 S CA -0.165 58.085 58.200 0.083 0.000 1.018 88 S CB 0.967 64.213 63.200 0.077 0.000 0.899 88 S HN 0.784 nan 8.310 nan 0.000 0.542 89 E N 2.160 122.401 120.200 0.069 0.000 2.268 89 E HA -0.022 4.333 4.350 0.007 0.000 0.195 89 E C 1.673 178.318 176.600 0.076 0.000 0.995 89 E CA 0.995 57.436 56.400 0.067 0.000 0.836 89 E CB -0.314 29.412 29.700 0.042 0.000 0.763 89 E HN 0.772 nan 8.360 nan 0.000 0.491 90 A N 0.348 123.209 122.820 0.069 0.000 2.178 90 A HA 0.235 4.559 4.320 0.007 0.000 0.211 90 A C 1.160 178.770 177.584 0.044 0.000 1.157 90 A CA 0.508 52.575 52.037 0.050 0.000 0.780 90 A CB 0.065 19.085 19.000 0.034 0.000 0.828 90 A HN 0.236 nan 8.150 nan 0.000 0.476 91 G N -0.384 108.460 108.800 0.074 0.000 2.377 91 G HA2 0.419 4.383 3.960 0.007 0.000 0.299 91 G HA3 0.419 4.383 3.960 0.007 0.000 0.299 91 G C -0.110 174.758 174.900 -0.052 0.000 1.150 91 G CA 0.060 45.154 45.100 -0.010 0.000 0.847 91 G HN 0.166 nan 8.290 nan 0.000 0.501 92 S N 0.904 116.501 115.700 -0.172 0.000 2.528 92 S HA 0.372 4.847 4.470 0.007 0.000 0.277 92 S C -0.215 174.121 174.600 -0.440 0.000 1.297 92 S CA -0.557 57.546 58.200 -0.163 0.000 1.052 92 S CB 0.021 63.160 63.200 -0.102 0.000 0.917 92 S HN 0.581 nan 8.310 nan 0.000 0.492 93 H N 1.931 120.998 119.070 -0.005 0.000 2.834 93 H HA 0.473 5.034 4.556 0.007 0.000 0.369 93 H C -0.706 174.614 175.328 -0.013 0.000 1.174 93 H CA -0.625 55.388 56.048 -0.058 0.000 1.165 93 H CB 1.973 31.736 29.762 0.001 0.000 1.820 93 H HN 0.512 nan 8.280 nan 0.000 0.558 94 T N 1.851 116.432 114.554 0.045 0.000 2.841 94 T HA 0.334 4.689 4.350 0.007 0.000 0.285 94 T C -0.252 174.541 174.700 0.155 0.000 0.991 94 T CA -0.638 61.506 62.100 0.073 0.000 0.966 94 T CB 1.415 70.287 68.868 0.006 0.000 0.962 94 T HN 0.184 nan 8.240 nan 0.000 0.438 95 V N 3.859 123.896 119.914 0.206 0.000 2.435 95 V HA 0.518 4.642 4.120 0.007 0.000 0.290 95 V C -0.208 175.952 176.094 0.110 0.000 1.030 95 V CA -0.793 61.635 62.300 0.213 0.000 0.881 95 V CB 1.637 33.582 31.823 0.205 0.000 0.983 95 V HN 0.822 nan 8.190 nan 0.000 0.445 96 Q N 3.207 123.076 119.800 0.115 0.000 2.394 96 Q HA 0.706 5.051 4.340 0.007 0.000 0.273 96 Q C -0.764 175.218 176.000 -0.031 0.000 1.089 96 Q CA -0.783 55.057 55.803 0.061 0.000 0.812 96 Q CB 3.262 32.056 28.738 0.094 0.000 1.353 96 Q HN 0.692 nan 8.270 nan 0.000 0.438 97 R N 2.217 122.663 120.500 -0.090 0.000 2.673 97 R HA 0.638 4.982 4.340 0.007 0.000 0.281 97 R C -1.765 174.535 176.300 0.000 0.000 0.991 97 R CA -0.578 55.330 56.100 -0.319 0.000 0.896 97 R CB 1.755 31.678 30.300 -0.629 0.000 1.201 97 R HN 0.634 nan 8.270 nan 0.000 0.457 98 M N 4.865 124.434 119.600 -0.052 0.000 2.378 98 M HA 0.341 4.826 4.480 0.007 0.000 0.289 98 M C -2.129 174.230 176.300 0.098 0.000 1.136 98 M CA -0.596 54.643 55.300 -0.102 0.000 0.917 98 M CB 1.956 34.455 32.600 -0.169 0.000 1.669 98 M HN 0.748 nan 8.290 nan 0.000 0.461 99 Y N 1.609 122.002 120.300 0.155 0.000 2.644 99 Y HA 0.968 5.522 4.550 0.008 0.000 0.338 99 Y C -0.362 175.731 175.900 0.321 0.000 1.119 99 Y CA -0.341 57.950 58.100 0.318 0.000 1.060 99 Y CB 1.177 39.882 38.460 0.408 0.000 1.294 99 Y HN 0.982 nan 8.280 nan 0.000 0.472 100 G N -0.753 108.271 108.800 0.373 0.000 2.345 100 G HA2 0.430 4.395 3.960 0.007 0.000 0.285 100 G HA3 0.430 4.395 3.960 0.007 0.000 0.285 100 G C -1.634 172.993 174.900 -0.455 0.000 1.297 100 G CA -0.466 44.743 45.100 0.182 0.000 0.875 100 G HN 1.624 nan 8.290 nan 0.000 0.506 101 c N -0.953 117.551 118.600 -0.160 0.000 2.802 101 c HA 0.901 5.476 4.570 0.007 0.000 0.307 101 c C -1.287 172.789 174.090 -0.024 0.000 1.222 101 c CA -1.230 54.998 56.329 -0.168 0.000 1.580 101 c CB 1.742 44.284 42.510 0.053 0.000 2.119 101 c HN 0.719 nan 8.230 nan 0.000 0.479 102 D N 1.299 121.646 120.400 -0.088 0.000 2.362 102 D HA 0.642 5.287 4.640 0.007 0.000 0.247 102 D C -0.108 176.128 176.300 -0.106 0.000 1.050 102 D CA -0.032 53.953 54.000 -0.025 0.000 0.839 102 D CB 2.137 42.943 40.800 0.009 0.000 1.283 102 D HN 0.877 nan 8.370 nan 0.000 0.477 103 V N -0.990 118.920 119.914 -0.005 0.000 2.960 103 V HA 0.976 5.100 4.120 0.007 0.000 0.315 103 V C 0.588 176.724 176.094 0.071 0.000 1.087 103 V CA -0.732 61.589 62.300 0.035 0.000 0.982 103 V CB 1.583 33.463 31.823 0.095 0.000 1.039 103 V HN 0.480 nan 8.190 nan 0.000 0.437 104 G N 0.627 109.487 108.800 0.100 0.000 2.510 104 G HA2 0.388 4.353 3.960 0.007 0.000 0.280 104 G HA3 0.388 4.353 3.960 0.007 0.000 0.280 104 G C 0.847 175.867 174.900 0.201 0.000 1.386 104 G CA 0.182 45.340 45.100 0.097 0.000 1.047 104 G HN 0.949 nan 8.290 nan 0.000 0.527 105 S N 0.359 116.141 115.700 0.138 0.000 2.380 105 S HA -0.189 4.285 4.470 0.007 0.000 0.229 105 S C 1.738 176.439 174.600 0.169 0.000 1.043 105 S CA 2.174 60.462 58.200 0.148 0.000 1.038 105 S CB -0.285 62.951 63.200 0.059 0.000 0.872 105 S HN 0.732 nan 8.310 nan 0.000 0.456 106 D N -1.893 118.589 120.400 0.136 0.000 2.342 106 D HA 0.019 4.664 4.640 0.007 0.000 0.221 106 D C -0.281 176.125 176.300 0.177 0.000 1.101 106 D CA -0.204 53.825 54.000 0.049 0.000 0.837 106 D CB -0.524 40.298 40.800 0.036 0.000 0.938 106 D HN 0.385 nan 8.370 nan 0.000 0.508 107 W N 1.035 122.370 121.300 0.059 0.000 4.141 107 W HA -0.243 4.420 4.660 0.005 0.000 0.336 107 W C -0.305 176.246 176.519 0.054 0.000 1.258 107 W CA -0.574 56.806 57.345 0.058 0.000 0.747 107 W CB -2.659 26.813 29.460 0.020 0.000 2.338 107 W HN 0.116 nan 8.180 nan 0.000 1.410 108 R N 0.097 120.748 120.500 0.251 0.000 2.474 108 R HA 0.456 4.801 4.340 0.007 0.000 0.295 108 R C 0.276 176.687 176.300 0.184 0.000 0.980 108 R CA -1.288 54.928 56.100 0.193 0.000 0.934 108 R CB 0.835 31.221 30.300 0.144 0.000 1.101 108 R HN -0.132 nan 8.270 nan 0.000 0.469 109 F N 2.683 122.664 119.950 0.052 0.000 2.623 109 F HA -0.184 4.348 4.527 0.007 0.000 0.386 109 F C 0.413 176.235 175.800 0.038 0.000 1.068 109 F CA 0.460 58.479 58.000 0.031 0.000 1.265 109 F CB 0.476 39.480 39.000 0.007 0.000 1.026 109 F HN 0.403 nan 8.300 nan 0.000 0.568 110 L N 5.671 126.472 121.223 -0.704 0.000 2.586 110 L HA 0.360 4.704 4.340 0.007 0.000 0.204 110 L C 0.098 176.514 176.870 -0.757 0.000 1.053 110 L CA 0.890 55.427 54.840 -0.505 0.000 0.856 110 L CB -0.219 41.692 42.059 -0.246 0.000 1.192 110 L HN 0.766 nan 8.230 nan 0.000 0.484 111 R N -1.799 118.048 120.500 -1.088 0.000 2.709 111 R HA 0.603 4.948 4.340 0.007 0.000 0.270 111 R C -0.948 175.087 176.300 -0.442 0.000 1.038 111 R CA -0.478 55.240 56.100 -0.637 0.000 0.872 111 R CB 0.627 30.854 30.300 -0.122 0.000 1.259 111 R HN -0.024 nan 8.270 nan 0.000 0.473 112 G N 0.893 109.688 108.800 -0.008 0.000 2.533 112 G HA2 0.745 4.710 3.960 0.007 0.000 0.304 112 G HA3 0.745 4.710 3.960 0.007 0.000 0.304 112 G C -1.693 173.194 174.900 -0.022 0.000 1.263 112 G CA -0.865 44.198 45.100 -0.063 0.000 0.964 112 G HN 0.562 nan 8.290 nan 0.000 0.479 113 Y N -0.950 119.497 120.300 0.244 0.000 2.571 113 Y HA 0.783 5.337 4.550 0.007 0.000 0.341 113 Y C -0.780 175.349 175.900 0.382 0.000 1.076 113 Y CA -1.561 56.687 58.100 0.245 0.000 1.029 113 Y CB 2.068 40.632 38.460 0.173 0.000 1.308 113 Y HN 0.719 nan 8.280 nan 0.000 0.461 114 H N 1.704 121.034 119.070 0.434 0.000 3.278 114 H HA 0.399 4.960 4.556 0.007 0.000 0.326 114 H C -2.123 173.532 175.328 0.546 0.000 1.113 114 H CA -0.277 56.053 56.048 0.470 0.000 1.553 114 H CB 1.500 31.484 29.762 0.369 0.000 1.997 114 H HN 1.019 nan 8.280 nan 0.000 0.456 115 Q N 3.655 123.600 119.800 0.241 0.000 2.379 115 Q HA 0.423 4.768 4.340 0.007 0.000 0.278 115 Q C -1.611 174.558 176.000 0.282 0.000 1.068 115 Q CA -0.728 55.290 55.803 0.358 0.000 0.816 115 Q CB 3.186 32.084 28.738 0.266 0.000 1.387 115 Q HN 0.520 nan 8.270 nan 0.000 0.413 116 Y N -0.312 120.152 120.300 0.274 0.000 2.545 116 Y HA 0.818 5.373 4.550 0.008 0.000 0.348 116 Y C -0.503 175.568 175.900 0.285 0.000 1.002 116 Y CA -0.968 57.293 58.100 0.269 0.000 1.039 116 Y CB 2.342 41.006 38.460 0.341 0.000 1.271 116 Y HN 0.655 nan 8.280 nan 0.000 0.467 117 A N 1.759 124.815 122.820 0.394 0.000 2.401 117 A HA 0.683 5.007 4.320 0.007 0.000 0.310 117 A C -2.448 175.333 177.584 0.327 0.000 1.075 117 A CA -0.618 51.617 52.037 0.329 0.000 0.746 117 A CB 1.138 20.261 19.000 0.205 0.000 1.277 117 A HN 0.632 nan 8.150 nan 0.000 0.425 118 Y N 1.240 121.615 120.300 0.125 0.000 2.331 118 Y HA 0.430 4.984 4.550 0.007 0.000 0.334 118 Y C -0.261 175.650 175.900 0.018 0.000 0.960 118 Y CA -0.965 57.143 58.100 0.014 0.000 1.130 118 Y CB 1.110 39.501 38.460 -0.114 0.000 1.164 118 Y HN 0.889 nan 8.280 nan 0.000 0.458 119 D N 4.448 124.641 120.400 -0.346 0.000 2.751 119 D HA -0.188 4.456 4.640 0.007 0.000 0.233 119 D C 1.206 177.437 176.300 -0.115 0.000 1.149 119 D CA 1.882 55.702 54.000 -0.300 0.000 0.682 119 D CB -1.180 39.342 40.800 -0.463 0.000 1.068 119 D HN 1.258 nan 8.370 nan 0.000 0.429 120 G N -0.607 108.175 108.800 -0.030 0.000 2.189 120 G HA2 -0.386 3.578 3.960 0.007 0.000 0.267 120 G HA3 -0.386 3.578 3.960 0.007 0.000 0.267 120 G C 0.360 175.283 174.900 0.038 0.000 0.975 120 G CA 0.871 45.977 45.100 0.009 0.000 0.644 120 G HN 0.540 nan 8.290 nan 0.000 0.537 121 K N 0.719 121.155 120.400 0.060 0.000 2.182 121 K HA 0.387 4.712 4.320 0.007 0.000 0.262 121 K C -0.424 176.282 176.600 0.176 0.000 0.957 121 K CA -0.951 55.394 56.287 0.097 0.000 0.842 121 K CB 0.701 33.248 32.500 0.079 0.000 1.099 121 K HN 0.052 nan 8.250 nan 0.000 0.438 122 D N 2.417 122.915 120.400 0.165 0.000 2.648 122 D HA -0.158 4.486 4.640 0.007 0.000 0.229 122 D C 0.023 176.486 176.300 0.271 0.000 1.119 122 D CA 0.939 55.062 54.000 0.206 0.000 0.850 122 D CB 0.389 41.277 40.800 0.148 0.000 1.169 122 D HN 0.504 nan 8.370 nan 0.000 0.489 123 Y N 3.052 123.464 120.300 0.186 0.000 2.740 123 Y HA 0.372 4.927 4.550 0.007 0.000 0.257 123 Y C 0.133 176.102 175.900 0.116 0.000 1.064 123 Y CA 0.001 58.200 58.100 0.165 0.000 1.351 123 Y CB 0.654 39.236 38.460 0.203 0.000 1.439 123 Y HN 0.420 nan 8.280 nan 0.000 0.488 124 I N 0.997 121.677 120.570 0.183 0.000 2.752 124 I HA 0.678 4.852 4.170 0.007 0.000 0.295 124 I C -1.841 174.532 176.117 0.425 0.000 1.219 124 I CA -0.997 60.378 61.300 0.125 0.000 1.030 124 I CB 2.041 39.939 38.000 -0.170 0.000 1.259 124 I HN 0.174 nan 8.210 nan 0.000 0.423 125 A N 6.575 129.689 122.820 0.489 0.000 2.427 125 A HA 0.613 4.938 4.320 0.007 0.000 0.298 125 A C -1.577 176.357 177.584 0.583 0.000 1.036 125 A CA -0.530 51.836 52.037 0.548 0.000 0.701 125 A CB 1.532 20.735 19.000 0.337 0.000 1.250 125 A HN 0.631 nan 8.150 nan 0.000 0.412 126 L N 2.177 123.706 121.223 0.510 0.000 2.513 126 L HA 0.219 4.563 4.340 0.007 0.000 0.272 126 L C 0.570 177.461 176.870 0.035 0.000 1.187 126 L CA 0.819 55.630 54.840 -0.048 0.000 0.895 126 L CB -0.063 41.934 42.059 -0.104 0.000 1.147 126 L HN 0.718 nan 8.230 nan 0.000 0.483 127 K N 3.484 123.845 120.400 -0.065 0.000 2.118 127 K HA 0.079 4.403 4.320 0.007 0.000 0.240 127 K C 0.820 177.431 176.600 0.019 0.000 1.035 127 K CA -0.413 55.882 56.287 0.013 0.000 0.899 127 K CB 0.563 33.063 32.500 0.000 0.000 1.085 127 K HN 0.632 nan 8.250 nan 0.000 0.498 128 E N 1.103 121.335 120.200 0.053 0.000 2.204 128 E HA -0.190 4.165 4.350 0.007 0.000 0.194 128 E C 0.850 177.488 176.600 0.064 0.000 0.989 128 E CA 1.333 57.778 56.400 0.075 0.000 0.824 128 E CB 0.109 29.853 29.700 0.073 0.000 0.756 128 E HN 0.542 nan 8.360 nan 0.000 0.477 129 D N -0.026 120.390 120.400 0.027 0.000 2.378 129 D HA -0.172 4.472 4.640 0.007 0.000 0.222 129 D C 1.035 177.328 176.300 -0.012 0.000 0.980 129 D CA 0.350 54.360 54.000 0.016 0.000 0.907 129 D CB -0.431 40.370 40.800 0.001 0.000 0.899 129 D HN 0.282 nan 8.370 nan 0.000 0.527 130 L N -1.778 119.420 121.223 -0.042 0.000 4.040 130 L HA -0.280 4.064 4.340 0.007 0.000 0.410 130 L C 1.259 178.023 176.870 -0.176 0.000 1.187 130 L CA 0.451 55.230 54.840 -0.103 0.000 0.956 130 L CB -1.660 40.377 42.059 -0.038 0.000 2.022 130 L HN 0.159 nan 8.230 nan 0.000 0.897 131 R N -1.006 119.380 120.500 -0.190 0.000 2.556 131 R HA 0.209 4.553 4.340 0.007 0.000 0.276 131 R C 0.332 176.504 176.300 -0.214 0.000 0.931 131 R CA 0.802 56.805 56.100 -0.162 0.000 1.061 131 R CB 1.002 31.262 30.300 -0.067 0.000 1.432 131 R HN 0.475 nan 8.270 nan 0.000 0.547 132 S N -1.341 114.176 115.700 -0.305 0.000 2.618 132 S HA 0.549 5.023 4.470 0.007 0.000 0.277 132 S C -1.370 173.039 174.600 -0.319 0.000 1.138 132 S CA -0.926 57.144 58.200 -0.216 0.000 0.844 132 S CB 1.345 64.529 63.200 -0.027 0.000 1.127 132 S HN 0.173 nan 8.310 nan 0.000 0.474 133 W N 0.548 121.913 121.300 0.108 0.000 2.666 133 W HA 0.565 5.229 4.660 0.007 0.000 0.334 133 W C -0.404 176.153 176.519 0.064 0.000 1.051 133 W CA -0.574 56.840 57.345 0.117 0.000 1.224 133 W CB 1.915 31.451 29.460 0.128 0.000 1.405 133 W HN 0.554 nan 8.180 nan 0.000 0.513 134 T N 2.836 117.579 114.554 0.314 0.000 2.733 134 T HA 0.581 4.935 4.350 0.007 0.000 0.294 134 T C -0.158 174.615 174.700 0.121 0.000 0.956 134 T CA -0.358 61.846 62.100 0.174 0.000 0.987 134 T CB 0.572 69.528 68.868 0.146 0.000 0.920 134 T HN 0.475 nan 8.240 nan 0.000 0.470 135 A N 2.525 125.354 122.820 0.015 0.000 2.287 135 A HA 0.775 5.100 4.320 0.007 0.000 0.317 135 A C 1.235 178.746 177.584 -0.123 0.000 1.220 135 A CA -0.548 51.407 52.037 -0.136 0.000 0.835 135 A CB 0.594 19.452 19.000 -0.236 0.000 1.180 135 A HN 0.918 nan 8.150 nan 0.000 0.500 136 A N 2.773 125.509 122.820 -0.140 0.000 1.837 136 A HA 0.038 4.363 4.320 0.007 0.000 0.216 136 A C 0.986 178.531 177.584 -0.065 0.000 1.210 136 A CA 2.353 54.353 52.037 -0.062 0.000 0.632 136 A CB -0.596 18.400 19.000 -0.007 0.000 0.843 136 A HN 0.894 nan 8.150 nan 0.000 0.448 137 D N -3.893 116.446 120.400 -0.102 0.000 2.808 137 D HA 0.413 5.058 4.640 0.007 0.000 0.249 137 D C 0.993 177.188 176.300 -0.175 0.000 1.151 137 D CA -0.615 53.339 54.000 -0.077 0.000 1.089 137 D CB -0.245 40.572 40.800 0.029 0.000 1.295 137 D HN 0.000 nan 8.370 nan 0.000 0.631 138 M N -0.077 119.422 119.600 -0.169 0.000 2.132 138 M HA 0.036 4.520 4.480 0.007 0.000 0.263 138 M C 2.105 178.164 176.300 -0.401 0.000 1.065 138 M CA 1.647 56.802 55.300 -0.242 0.000 1.122 138 M CB -1.529 30.960 32.600 -0.184 0.000 1.365 138 M HN 0.628 nan 8.290 nan 0.000 0.411 139 A N 0.562 123.104 122.820 -0.463 0.000 1.873 139 A HA -0.116 4.208 4.320 0.007 0.000 0.218 139 A C 2.426 179.633 177.584 -0.629 0.000 1.193 139 A CA 2.698 54.320 52.037 -0.693 0.000 0.629 139 A CB -1.118 17.461 19.000 -0.702 0.000 0.826 139 A HN 0.496 nan 8.150 nan 0.000 0.447 140 A N -1.357 121.114 122.820 -0.581 0.000 1.969 140 A HA -0.144 4.180 4.320 0.007 0.000 0.218 140 A C 2.078 179.247 177.584 -0.691 0.000 1.169 140 A CA 1.628 53.120 52.037 -0.908 0.000 0.635 140 A CB -0.485 17.830 19.000 -1.142 0.000 0.810 140 A HN 0.656 nan 8.150 nan 0.000 0.445 141 Q N -0.808 118.653 119.800 -0.564 0.000 2.170 141 Q HA -0.111 4.234 4.340 0.007 0.000 0.203 141 Q C 2.088 177.585 176.000 -0.838 0.000 0.976 141 Q CA 1.863 57.293 55.803 -0.622 0.000 0.858 141 Q CB -0.325 28.141 28.738 -0.453 0.000 0.907 141 Q HN 0.681 nan 8.270 nan 0.000 0.433 142 T N 0.069 114.216 114.554 -0.679 0.000 2.684 142 T HA -0.182 4.173 4.350 0.007 0.000 0.267 142 T C 1.847 176.222 174.700 -0.542 0.000 1.036 142 T CA 1.793 63.536 62.100 -0.595 0.000 1.148 142 T CB -0.464 67.972 68.868 -0.719 0.000 0.863 142 T HN 0.357 nan 8.240 nan 0.000 0.436 143 T N 1.679 115.853 114.554 -0.633 0.000 2.708 143 T HA -0.082 4.272 4.350 0.007 0.000 0.266 143 T C 1.953 176.079 174.700 -0.956 0.000 1.037 143 T CA 1.255 62.878 62.100 -0.795 0.000 1.146 143 T CB -0.227 68.125 68.868 -0.860 0.000 0.865 143 T HN 0.403 nan 8.240 nan 0.000 0.435 144 K N 0.440 120.350 120.400 -0.817 0.000 2.059 144 K HA -0.242 4.083 4.320 0.007 0.000 0.212 144 K C 2.056 178.485 176.600 -0.285 0.000 1.050 144 K CA 1.876 57.806 56.287 -0.595 0.000 0.927 144 K CB -0.282 31.975 32.500 -0.405 0.000 0.714 144 K HN 0.615 nan 8.250 nan 0.000 0.447 145 H N -0.288 118.640 119.070 -0.237 0.000 2.357 145 H HA -0.048 4.513 4.556 0.007 0.000 0.301 145 H C 2.148 177.411 175.328 -0.108 0.000 1.082 145 H CA 1.263 57.230 56.048 -0.136 0.000 1.342 145 H CB 0.162 29.845 29.762 -0.131 0.000 1.389 145 H HN 0.198 nan 8.280 nan 0.000 0.511 146 K N 0.143 120.519 120.400 -0.040 0.000 2.063 146 K HA -0.189 4.135 4.320 0.007 0.000 0.208 146 K C 1.672 178.359 176.600 0.145 0.000 1.048 146 K CA 1.371 57.663 56.287 0.008 0.000 0.928 146 K CB -0.047 32.425 32.500 -0.046 0.000 0.713 146 K HN 0.340 nan 8.250 nan 0.000 0.442 147 W N 1.597 122.777 121.300 -0.201 0.000 2.467 147 W HA -0.016 4.649 4.660 0.008 0.000 0.275 147 W C 1.690 178.168 176.519 -0.068 0.000 1.239 147 W CA 0.439 57.655 57.345 -0.216 0.000 1.266 147 W CB -0.461 28.681 29.460 -0.529 0.000 1.112 147 W HN 0.199 nan 8.180 nan 0.000 0.576 148 E N -0.162 120.146 120.200 0.179 0.000 2.072 148 E HA -0.094 4.260 4.350 0.007 0.000 0.190 148 E C 2.298 178.823 176.600 -0.126 0.000 0.982 148 E CA 1.364 57.848 56.400 0.140 0.000 0.803 148 E CB -0.330 29.472 29.700 0.171 0.000 0.755 148 E HN 0.100 nan 8.360 nan 0.000 0.453 149 A N 1.015 123.762 122.820 -0.120 0.000 2.016 149 A HA 0.107 4.431 4.320 0.007 0.000 0.217 149 A C 2.169 179.559 177.584 -0.324 0.000 1.162 149 A CA 1.152 53.047 52.037 -0.237 0.000 0.662 149 A CB -0.120 18.826 19.000 -0.090 0.000 0.812 149 A HN 0.238 nan 8.150 nan 0.000 0.450 150 A N -1.728 120.995 122.820 -0.162 0.000 2.251 150 A HA 0.245 4.569 4.320 0.007 0.000 0.209 150 A C 0.566 178.131 177.584 -0.032 0.000 1.187 150 A CA 0.265 52.253 52.037 -0.083 0.000 0.823 150 A CB -0.537 18.459 19.000 -0.007 0.000 0.846 150 A HN 0.567 nan 8.150 nan 0.000 0.486 151 H N -1.588 117.528 119.070 0.077 0.000 2.692 151 H HA -0.135 4.426 4.556 0.007 0.000 0.316 151 H C 1.151 176.510 175.328 0.051 0.000 1.176 151 H CA 0.657 56.751 56.048 0.076 0.000 1.142 151 H CB -2.062 27.723 29.762 0.038 0.000 1.475 151 H HN 0.289 nan 8.280 nan 0.000 0.423 152 V N -0.209 119.781 119.914 0.126 0.000 2.453 152 V HA -0.221 3.903 4.120 0.007 0.000 0.247 152 V C 2.631 178.790 176.094 0.109 0.000 1.048 152 V CA 1.913 64.211 62.300 -0.003 0.000 1.049 152 V CB -0.545 31.086 31.823 -0.320 0.000 0.672 152 V HN 0.704 nan 8.190 nan 0.000 0.457 153 A N -0.300 122.704 122.820 0.306 0.000 1.908 153 A HA -0.308 4.017 4.320 0.007 0.000 0.218 153 A C 2.205 179.781 177.584 -0.012 0.000 1.181 153 A CA 2.242 54.319 52.037 0.067 0.000 0.627 153 A CB -0.502 18.469 19.000 -0.049 0.000 0.818 153 A HN 0.600 nan 8.150 nan 0.000 0.445 154 E N -0.550 119.675 120.200 0.043 0.000 2.051 154 E HA -0.240 4.115 4.350 0.007 0.000 0.192 154 E C 2.306 178.892 176.600 -0.024 0.000 0.991 154 E CA 1.637 58.041 56.400 0.005 0.000 0.799 154 E CB -0.133 29.583 29.700 0.026 0.000 0.748 154 E HN 0.785 nan 8.360 nan 0.000 0.449 155 Q N -0.262 119.523 119.800 -0.026 0.000 2.119 155 Q HA -0.159 4.186 4.340 0.007 0.000 0.201 155 Q C 2.067 178.029 176.000 -0.063 0.000 0.972 155 Q CA 0.772 56.544 55.803 -0.052 0.000 0.847 155 Q CB -0.001 28.688 28.738 -0.082 0.000 0.903 155 Q HN 0.198 nan 8.270 nan 0.000 0.433 156 L N 0.768 121.929 121.223 -0.103 0.000 2.056 156 L HA -0.124 4.221 4.340 0.007 0.000 0.207 156 L C 2.332 179.185 176.870 -0.029 0.000 1.078 156 L CA 1.692 56.464 54.840 -0.113 0.000 0.749 156 L CB -0.787 41.138 42.059 -0.222 0.000 0.901 156 L HN 0.150 nan 8.230 nan 0.000 0.433 157 R N -0.757 119.706 120.500 -0.062 0.000 2.091 157 R HA -0.178 4.166 4.340 0.007 0.000 0.238 157 R C 2.177 178.420 176.300 -0.095 0.000 1.136 157 R CA 1.493 57.545 56.100 -0.081 0.000 0.959 157 R CB -0.148 30.096 30.300 -0.092 0.000 0.856 157 R HN 0.371 nan 8.270 nan 0.000 0.437 158 A N -0.038 122.749 122.820 -0.056 0.000 1.877 158 A HA -0.234 4.090 4.320 0.007 0.000 0.216 158 A C 2.017 179.594 177.584 -0.011 0.000 1.186 158 A CA 1.469 53.478 52.037 -0.047 0.000 0.620 158 A CB -0.923 18.064 19.000 -0.021 0.000 0.822 158 A HN 0.623 nan 8.150 nan 0.000 0.443 159 Y N 0.475 120.726 120.300 -0.081 0.000 2.145 159 Y HA -0.147 4.407 4.550 0.007 0.000 0.286 159 Y C 1.920 177.813 175.900 -0.012 0.000 1.145 159 Y CA 1.976 60.049 58.100 -0.046 0.000 1.148 159 Y CB -0.352 38.059 38.460 -0.082 0.000 0.981 159 Y HN 0.195 nan 8.280 nan 0.000 0.507 160 L N -0.083 121.087 121.223 -0.087 0.000 2.141 160 L HA -0.149 4.196 4.340 0.007 0.000 0.209 160 L C 2.066 178.842 176.870 -0.156 0.000 1.094 160 L CA 1.595 56.373 54.840 -0.103 0.000 0.763 160 L CB -0.352 41.752 42.059 0.074 0.000 0.908 160 L HN 0.264 nan 8.230 nan 0.000 0.437 161 E N -0.988 119.001 120.200 -0.352 0.000 2.452 161 E HA 0.040 4.394 4.350 0.007 0.000 0.197 161 E C 1.539 177.963 176.600 -0.294 0.000 1.022 161 E CA 0.389 56.418 56.400 -0.618 0.000 0.890 161 E CB 0.448 29.707 29.700 -0.734 0.000 0.918 161 E HN 0.490 nan 8.360 nan 0.000 0.496 162 G N 0.014 108.699 108.800 -0.192 0.000 2.487 162 G HA2 -0.066 3.898 3.960 0.007 0.000 0.212 162 G HA3 -0.066 3.898 3.960 0.007 0.000 0.212 162 G C 1.293 176.151 174.900 -0.071 0.000 1.988 162 G CA 0.382 45.419 45.100 -0.105 0.000 0.724 162 G HN 0.033 nan 8.290 nan 0.000 0.755 163 T N 0.761 115.289 114.554 -0.043 0.000 2.624 163 T HA -0.291 4.063 4.350 0.007 0.000 0.268 163 T C 2.295 177.003 174.700 0.014 0.000 1.041 163 T CA 1.764 63.912 62.100 0.080 0.000 1.159 163 T CB -0.840 68.127 68.868 0.166 0.000 0.863 163 T HN 0.382 nan 8.240 nan 0.000 0.434 164 c N 1.143 119.475 118.600 -0.446 0.000 2.393 164 c HA -0.111 4.463 4.570 0.007 0.000 0.276 164 c C 2.819 176.900 174.090 -0.015 0.000 1.215 164 c CA 1.029 57.167 56.329 -0.318 0.000 1.743 164 c CB -1.303 40.906 42.510 -0.502 0.000 2.044 164 c HN 0.432 nan 8.230 nan 0.000 0.464 165 V N 0.609 120.508 119.914 -0.025 0.000 2.343 165 V HA -0.221 3.904 4.120 0.007 0.000 0.247 165 V C 2.399 178.471 176.094 -0.037 0.000 1.051 165 V CA 2.487 64.798 62.300 0.018 0.000 1.036 165 V CB -0.850 31.021 31.823 0.081 0.000 0.654 165 V HN 0.616 nan 8.190 nan 0.000 0.451 166 E N -1.197 118.976 120.200 -0.045 0.000 2.077 166 E HA -0.253 4.101 4.350 0.007 0.000 0.193 166 E C 2.039 178.459 176.600 -0.300 0.000 0.989 166 E CA 1.851 58.162 56.400 -0.147 0.000 0.800 166 E CB -0.210 29.404 29.700 -0.144 0.000 0.746 166 E HN 0.728 nan 8.360 nan 0.000 0.452 167 W N 0.500 121.664 121.300 -0.227 0.000 2.418 167 W HA -0.054 4.609 4.660 0.005 0.000 0.292 167 W C 2.114 178.225 176.519 -0.681 0.000 1.213 167 W CA 0.109 57.179 57.345 -0.459 0.000 1.283 167 W CB -0.436 28.842 29.460 -0.303 0.000 1.119 167 W HN 0.123 nan 8.180 nan 0.000 0.542 168 L N 1.282 122.424 121.223 -0.135 0.000 2.012 168 L HA -0.185 4.159 4.340 0.007 0.000 0.210 168 L C 2.292 178.946 176.870 -0.360 0.000 1.073 168 L CA 1.974 56.731 54.840 -0.137 0.000 0.748 168 L CB -0.893 41.127 42.059 -0.065 0.000 0.891 168 L HN -0.065 nan 8.230 nan 0.000 0.431 169 R N -0.782 119.486 120.500 -0.386 0.000 2.091 169 R HA -0.193 4.152 4.340 0.007 0.000 0.238 169 R C 2.481 178.556 176.300 -0.374 0.000 1.136 169 R CA 1.773 57.589 56.100 -0.473 0.000 0.959 169 R CB -0.504 29.689 30.300 -0.178 0.000 0.856 169 R HN 0.432 nan 8.270 nan 0.000 0.437 170 R N 0.059 120.332 120.500 -0.379 0.000 2.081 170 R HA -0.192 4.153 4.340 0.007 0.000 0.235 170 R C 1.739 177.930 176.300 -0.183 0.000 1.131 170 R CA 1.633 57.536 56.100 -0.329 0.000 0.960 170 R CB -0.270 29.705 30.300 -0.543 0.000 0.856 170 R HN 0.195 nan 8.270 nan 0.000 0.436 171 Y N 1.073 121.250 120.300 -0.205 0.000 2.181 171 Y HA -0.159 4.396 4.550 0.008 0.000 0.288 171 Y C 2.253 177.792 175.900 -0.602 0.000 1.146 171 Y CA 0.805 58.708 58.100 -0.328 0.000 1.164 171 Y CB -0.765 37.489 38.460 -0.343 0.000 0.982 171 Y HN 0.052 nan 8.280 nan 0.000 0.515 172 L N -0.182 120.788 121.223 -0.423 0.000 2.012 172 L HA -0.266 4.078 4.340 0.007 0.000 0.210 172 L C 2.300 178.993 176.870 -0.295 0.000 1.073 172 L CA 1.772 56.284 54.840 -0.547 0.000 0.748 172 L CB -0.541 40.918 42.059 -0.999 0.000 0.891 172 L HN 0.252 nan 8.230 nan 0.000 0.431 173 E N 0.024 120.134 120.200 -0.150 0.000 2.017 173 E HA -0.208 4.147 4.350 0.007 0.000 0.193 173 E C 1.924 178.495 176.600 -0.049 0.000 0.997 173 E CA 1.553 57.953 56.400 -0.001 0.000 0.804 173 E CB -0.209 29.518 29.700 0.045 0.000 0.757 173 E HN 0.523 nan 8.360 nan 0.000 0.448 174 N N -0.146 118.521 118.700 -0.055 0.000 2.149 174 N HA -0.104 4.641 4.740 0.007 0.000 0.188 174 N C 1.286 176.782 175.510 -0.024 0.000 1.019 174 N CA 0.821 53.880 53.050 0.016 0.000 0.857 174 N CB -0.007 38.560 38.487 0.133 0.000 0.997 174 N HN 0.085 nan 8.380 nan 0.000 0.426 175 G N 0.667 109.292 108.800 -0.291 0.000 3.959 175 G HA2 0.034 3.999 3.960 0.007 0.000 0.298 175 G HA3 0.034 3.999 3.960 0.007 0.000 0.298 175 G C 0.838 175.504 174.900 -0.390 0.000 1.211 175 G CA -0.413 44.375 45.100 -0.521 0.000 1.001 175 G HN 0.130 nan 8.290 nan 0.000 0.561 176 K N 0.466 120.759 120.400 -0.179 0.000 2.059 176 K HA -0.197 4.128 4.320 0.007 0.000 0.212 176 K C 1.964 178.528 176.600 -0.059 0.000 1.050 176 K CA 1.700 57.933 56.287 -0.090 0.000 0.927 176 K CB -0.042 32.448 32.500 -0.016 0.000 0.714 176 K HN 0.396 nan 8.250 nan 0.000 0.447 177 E N -0.782 119.395 120.200 -0.039 0.000 2.150 177 E HA -0.125 4.230 4.350 0.007 0.000 0.193 177 E C 1.540 178.124 176.600 -0.027 0.000 0.985 177 E CA 1.438 57.833 56.400 -0.008 0.000 0.814 177 E CB 0.190 29.898 29.700 0.015 0.000 0.752 177 E HN 0.402 nan 8.360 nan 0.000 0.466 178 T N 0.610 115.123 114.554 -0.068 0.000 2.866 178 T HA 0.039 4.393 4.350 0.007 0.000 0.250 178 T C 1.892 176.495 174.700 -0.162 0.000 1.033 178 T CA 0.490 62.530 62.100 -0.100 0.000 1.145 178 T CB 0.023 68.894 68.868 0.004 0.000 0.866 178 T HN 0.085 nan 8.240 nan 0.000 0.434 179 L N 0.582 121.681 121.223 -0.208 0.000 2.307 179 L HA 0.154 4.498 4.340 0.007 0.000 0.211 179 L C 2.143 179.056 176.870 0.072 0.000 1.099 179 L CA 0.891 55.658 54.840 -0.122 0.000 0.816 179 L CB -0.279 41.557 42.059 -0.371 0.000 0.952 179 L HN 0.210 nan 8.230 nan 0.000 0.455 180 Q N 0.704 120.532 119.800 0.047 0.000 2.246 180 Q HA 0.092 4.437 4.340 0.007 0.000 0.202 180 Q C 0.202 176.316 176.000 0.189 0.000 0.883 180 Q CA -0.225 55.674 55.803 0.160 0.000 0.952 180 Q CB 0.397 29.214 28.738 0.131 0.000 1.078 180 Q HN 0.457 nan 8.270 nan 0.000 0.493 181 R N -0.251 120.357 120.500 0.179 0.000 2.528 181 R HA 0.439 4.784 4.340 0.007 0.000 0.271 181 R C -0.704 175.781 176.300 0.309 0.000 1.056 181 R CA -0.143 56.069 56.100 0.186 0.000 1.117 181 R CB 0.892 31.262 30.300 0.115 0.000 1.085 181 R HN -0.313 nan 8.270 nan 0.000 0.530 182 T N 1.647 116.361 114.554 0.267 0.000 2.847 182 T HA 0.197 4.552 4.350 0.007 0.000 0.291 182 T C -1.504 173.373 174.700 0.296 0.000 0.998 182 T CA -0.698 61.591 62.100 0.314 0.000 0.967 182 T CB 1.155 70.159 68.868 0.227 0.000 0.954 182 T HN 0.498 nan 8.240 nan 0.000 0.441 183 D N 2.917 123.541 120.400 0.372 0.000 2.427 183 D HA 0.483 5.127 4.640 0.007 0.000 0.226 183 D C 0.226 176.641 176.300 0.192 0.000 1.076 183 D CA -0.309 53.850 54.000 0.264 0.000 0.849 183 D CB 1.367 42.327 40.800 0.266 0.000 1.052 183 D HN 0.675 nan 8.370 nan 0.000 0.515 184 A N 4.358 127.256 122.820 0.131 0.000 2.540 184 A HA 0.293 4.618 4.320 0.007 0.000 0.239 184 A C -1.974 175.609 177.584 -0.001 0.000 1.061 184 A CA -0.770 51.287 52.037 0.035 0.000 0.758 184 A CB -0.241 18.803 19.000 0.074 0.000 0.991 184 A HN 0.317 nan 8.150 nan 0.000 0.502 185 P HA 0.117 nan 4.420 nan 0.000 0.265 185 P C -0.734 176.628 177.300 0.104 0.000 1.193 185 P CA 0.182 63.317 63.100 0.058 0.000 0.765 185 P CB 0.412 32.054 31.700 -0.096 0.000 0.823 186 K N 1.585 122.085 120.400 0.168 0.000 2.258 186 K HA 0.400 4.725 4.320 0.007 0.000 0.284 186 K C 0.567 177.290 176.600 0.206 0.000 1.051 186 K CA -0.271 56.105 56.287 0.149 0.000 0.923 186 K CB 0.601 33.181 32.500 0.133 0.000 1.046 186 K HN 0.498 nan 8.250 nan 0.000 0.474 187 T N 0.237 114.899 114.554 0.179 0.000 2.887 187 T HA 0.520 4.874 4.350 0.007 0.000 0.288 187 T C -0.589 174.274 174.700 0.272 0.000 1.021 187 T CA -0.909 61.313 62.100 0.204 0.000 1.000 187 T CB 1.388 70.317 68.868 0.103 0.000 1.034 187 T HN 0.803 nan 8.240 nan 0.000 0.467 188 H N 0.987 120.174 119.070 0.195 0.000 2.918 188 H HA 0.645 5.205 4.556 0.007 0.000 0.303 188 H C -1.969 173.549 175.328 0.318 0.000 1.380 188 H CA -1.328 54.832 56.048 0.186 0.000 1.134 188 H CB 1.715 31.539 29.762 0.104 0.000 1.842 188 H HN 0.768 nan 8.280 nan 0.000 0.533 189 M N 1.943 121.741 119.600 0.331 0.000 2.446 189 M HA 0.368 4.852 4.480 0.007 0.000 0.294 189 M C -1.168 175.464 176.300 0.552 0.000 1.158 189 M CA -0.471 55.078 55.300 0.415 0.000 0.899 189 M CB 2.398 35.306 32.600 0.513 0.000 1.687 189 M HN 0.935 nan 8.290 nan 0.000 0.455 190 T N -0.666 114.140 114.554 0.420 0.000 2.924 190 T HA 0.551 4.906 4.350 0.007 0.000 0.291 190 T C -1.121 173.515 174.700 -0.106 0.000 1.045 190 T CA -0.648 61.601 62.100 0.248 0.000 1.015 190 T CB 1.722 70.736 68.868 0.245 0.000 1.103 190 T HN 0.758 nan 8.240 nan 0.000 0.496 191 H N 0.957 119.669 119.070 -0.597 0.000 2.840 191 H HA 0.403 4.964 4.556 0.007 0.000 0.340 191 H C -1.660 173.226 175.328 -0.736 0.000 1.004 191 H CA -0.404 55.142 56.048 -0.836 0.000 1.288 191 H CB 1.257 30.071 29.762 -1.580 0.000 1.607 191 H HN 0.909 nan 8.280 nan 0.000 0.522 192 H N 2.266 121.063 119.070 -0.455 0.000 2.782 192 H HA 0.469 5.029 4.556 0.007 0.000 0.347 192 H C -0.474 174.654 175.328 -0.333 0.000 1.038 192 H CA -0.468 55.425 56.048 -0.257 0.000 1.255 192 H CB 1.823 31.480 29.762 -0.175 0.000 1.623 192 H HN 0.767 nan 8.280 nan 0.000 0.525 193 A N 2.498 125.277 122.820 -0.068 0.000 2.491 193 A HA 0.200 4.525 4.320 0.007 0.000 0.261 193 A C 1.413 178.938 177.584 -0.099 0.000 1.101 193 A CA 0.084 52.059 52.037 -0.103 0.000 0.772 193 A CB -0.191 18.788 19.000 -0.034 0.000 1.043 193 A HN 0.750 nan 8.150 nan 0.000 0.501 194 V N 1.219 121.052 119.914 -0.135 0.000 3.174 194 V HA 0.222 4.346 4.120 0.007 0.000 0.254 194 V C 0.746 176.761 176.094 -0.131 0.000 1.120 194 V CA 1.561 63.791 62.300 -0.116 0.000 1.114 194 V CB -1.184 30.573 31.823 -0.109 0.000 0.756 194 V HN 1.232 nan 8.190 nan 0.000 0.467 195 S N 0.078 115.669 115.700 -0.182 0.000 2.843 195 S HA 0.303 4.778 4.470 0.007 0.000 0.301 195 S C 0.520 174.953 174.600 -0.279 0.000 1.206 195 S CA 0.145 58.176 58.200 -0.283 0.000 0.875 195 S CB 1.044 63.933 63.200 -0.518 0.000 1.248 195 S HN 0.439 nan 8.310 nan 0.000 0.555 196 D N 0.241 120.433 120.400 -0.347 0.000 2.317 196 D HA -0.115 4.530 4.640 0.007 0.000 0.211 196 D C 0.985 177.201 176.300 -0.140 0.000 0.966 196 D CA 1.550 55.433 54.000 -0.196 0.000 0.876 196 D CB -0.570 40.160 40.800 -0.117 0.000 0.927 196 D HN 0.841 nan 8.370 nan 0.000 0.519 197 H N -1.860 117.198 119.070 -0.020 0.000 2.755 197 H HA 0.532 5.093 4.556 0.007 0.000 0.273 197 H C -0.186 175.120 175.328 -0.038 0.000 1.055 197 H CA -0.655 55.381 56.048 -0.020 0.000 1.191 197 H CB 0.143 29.896 29.762 -0.015 0.000 1.536 197 H HN 0.036 nan 8.280 nan 0.000 0.529 198 E N 0.146 120.357 120.200 0.019 0.000 2.383 198 E HA 0.752 5.107 4.350 0.007 0.000 0.275 198 E C -1.369 175.146 176.600 -0.142 0.000 0.918 198 E CA -1.185 55.202 56.400 -0.023 0.000 0.764 198 E CB 2.716 32.431 29.700 0.024 0.000 1.252 198 E HN 0.337 nan 8.360 nan 0.000 0.449 199 A N 1.111 123.789 122.820 -0.237 0.000 2.539 199 A HA 0.657 4.981 4.320 0.007 0.000 0.296 199 A C -0.873 176.429 177.584 -0.470 0.000 1.073 199 A CA -0.697 51.089 52.037 -0.417 0.000 0.700 199 A CB 1.824 20.398 19.000 -0.709 0.000 1.296 199 A HN 0.417 nan 8.150 nan 0.000 0.405 200 T N 2.199 116.476 114.554 -0.461 0.000 2.771 200 T HA 0.509 4.864 4.350 0.007 0.000 0.291 200 T C -0.240 174.148 174.700 -0.521 0.000 0.954 200 T CA 0.097 61.944 62.100 -0.421 0.000 1.045 200 T CB 0.100 68.804 68.868 -0.272 0.000 0.917 200 T HN 0.409 nan 8.240 nan 0.000 0.484 201 L N 3.807 124.710 121.223 -0.533 0.000 2.296 201 L HA 0.593 4.937 4.340 0.007 0.000 0.286 201 L C 0.376 177.140 176.870 -0.176 0.000 1.023 201 L CA -0.730 53.871 54.840 -0.398 0.000 0.812 201 L CB 1.413 43.148 42.059 -0.540 0.000 1.223 201 L HN 0.469 nan 8.230 nan 0.000 0.421 202 R N 3.118 123.657 120.500 0.066 0.000 2.476 202 R HA 0.409 4.753 4.340 0.007 0.000 0.305 202 R C -1.463 174.992 176.300 0.260 0.000 0.965 202 R CA -0.454 55.709 56.100 0.105 0.000 0.867 202 R CB 1.690 31.860 30.300 -0.217 0.000 1.176 202 R HN 0.687 nan 8.270 nan 0.000 0.447 203 c N 6.218 125.018 118.600 0.333 0.000 2.295 203 c HA 0.571 5.146 4.570 0.007 0.000 0.331 203 c C -0.973 173.134 174.090 0.028 0.000 1.280 203 c CA -0.527 55.892 56.329 0.149 0.000 1.746 203 c CB -0.389 42.044 42.510 -0.129 0.000 2.328 203 c HN 0.902 nan 8.230 nan 0.000 0.521 204 W N 4.089 125.355 121.300 -0.057 0.000 2.606 204 W HA 0.624 5.288 4.660 0.008 0.000 0.332 204 W C -0.098 176.461 176.519 0.066 0.000 1.052 204 W CA -0.358 56.989 57.345 0.003 0.000 1.223 204 W CB 1.595 30.872 29.460 -0.305 0.000 1.383 204 W HN 0.908 nan 8.180 nan 0.000 0.524 205 A N 4.640 127.720 122.820 0.432 0.000 2.319 205 A HA 0.860 5.185 4.320 0.007 0.000 0.310 205 A C -1.372 176.595 177.584 0.639 0.000 1.152 205 A CA -0.546 51.728 52.037 0.396 0.000 0.783 205 A CB 0.574 19.664 19.000 0.150 0.000 1.184 205 A HN 0.690 nan 8.150 nan 0.000 0.474 206 L N 1.379 122.919 121.223 0.528 0.000 2.333 206 L HA 0.500 4.844 4.340 0.007 0.000 0.263 206 L C 0.588 177.643 176.870 0.308 0.000 1.014 206 L CA -0.606 54.474 54.840 0.400 0.000 0.820 206 L CB 2.160 44.393 42.059 0.290 0.000 1.352 206 L HN 1.069 nan 8.230 nan 0.000 0.421 207 S N 0.203 115.974 115.700 0.118 0.000 3.559 207 S HA -0.240 4.235 4.470 0.007 0.000 0.369 207 S C -0.391 174.297 174.600 0.147 0.000 0.987 207 S CA 0.881 59.121 58.200 0.067 0.000 1.187 207 S CB -2.665 60.576 63.200 0.069 0.000 0.914 207 S HN 0.533 nan 8.310 nan 0.000 0.480 208 F N -1.682 118.352 119.950 0.139 0.000 2.483 208 F HA 0.902 5.434 4.527 0.009 0.000 0.329 208 F C -0.309 175.699 175.800 0.347 0.000 1.064 208 F CA -1.875 56.174 58.000 0.082 0.000 0.986 208 F CB 0.768 39.632 39.000 -0.226 0.000 1.218 208 F HN 0.130 nan 8.300 nan 0.000 0.484 209 Y N 2.595 123.176 120.300 0.469 0.000 2.436 209 Y HA 0.476 5.035 4.550 0.014 0.000 0.327 209 Y C -2.914 173.308 175.900 0.536 0.000 1.138 209 Y CA -2.277 56.122 58.100 0.499 0.000 1.042 209 Y CB 2.347 41.008 38.460 0.334 0.000 1.302 209 Y HN 0.509 nan 8.280 nan 0.000 0.439 210 P HA 0.241 nan 4.420 nan 0.000 0.297 210 P C -0.140 177.120 177.300 -0.067 0.000 1.303 210 P CA 0.382 63.074 63.100 -0.681 0.000 0.753 210 P CB 0.920 32.249 31.700 -0.620 0.000 1.281 211 A N -1.227 121.335 122.820 -0.431 0.000 1.968 211 A HA -0.080 4.245 4.320 0.007 0.000 0.217 211 A C 1.135 178.703 177.584 -0.027 0.000 1.169 211 A CA 0.986 52.712 52.037 -0.519 0.000 0.638 211 A CB -1.127 17.138 19.000 -1.225 0.000 0.812 211 A HN 0.542 nan 8.150 nan 0.000 0.446 212 E N -0.020 120.103 120.200 -0.128 0.000 2.480 212 E HA 0.358 4.712 4.350 0.007 0.000 0.258 212 E C -0.604 175.947 176.600 -0.082 0.000 0.984 212 E CA 0.529 56.857 56.400 -0.119 0.000 0.930 212 E CB -0.042 29.547 29.700 -0.183 0.000 0.936 212 E HN 0.415 nan 8.360 nan 0.000 0.466 213 I N 2.723 123.242 120.570 -0.085 0.000 2.882 213 I HA 0.330 4.504 4.170 0.007 0.000 0.298 213 I C -1.375 174.674 176.117 -0.113 0.000 1.462 213 I CA -0.307 60.913 61.300 -0.134 0.000 1.000 213 I CB 2.217 39.987 38.000 -0.382 0.000 1.340 213 I HN 0.434 nan 8.210 nan 0.000 0.462 214 T N 6.460 120.950 114.554 -0.107 0.000 2.841 214 T HA 0.632 4.986 4.350 0.007 0.000 0.285 214 T C -1.198 173.453 174.700 -0.083 0.000 0.991 214 T CA -0.372 61.680 62.100 -0.080 0.000 0.966 214 T CB 1.548 70.378 68.868 -0.063 0.000 0.962 214 T HN 0.270 nan 8.240 nan 0.000 0.438 215 L N 4.006 125.185 121.223 -0.073 0.000 2.376 215 L HA 0.711 5.055 4.340 0.007 0.000 0.275 215 L C -0.028 176.808 176.870 -0.056 0.000 0.987 215 L CA -0.052 54.738 54.840 -0.084 0.000 0.828 215 L CB 1.739 43.752 42.059 -0.076 0.000 1.249 215 L HN 0.931 nan 8.230 nan 0.000 0.409 216 T N -0.889 113.626 114.554 -0.066 0.000 2.900 216 T HA 0.577 4.931 4.350 0.007 0.000 0.303 216 T C -1.105 173.594 174.700 -0.002 0.000 1.142 216 T CA -0.728 61.382 62.100 0.016 0.000 1.007 216 T CB 1.045 69.933 68.868 0.033 0.000 1.156 216 T HN 0.338 nan 8.240 nan 0.000 0.490 217 W N 1.060 122.448 121.300 0.147 0.000 2.469 217 W HA 0.604 5.268 4.660 0.008 0.000 0.320 217 W C 0.244 176.879 176.519 0.193 0.000 1.086 217 W CA -0.464 57.005 57.345 0.206 0.000 1.211 217 W CB 1.737 31.316 29.460 0.197 0.000 1.298 217 W HN 0.667 nan 8.180 nan 0.000 0.525 218 Q N 2.157 122.275 119.800 0.531 0.000 2.348 218 Q HA 0.548 4.893 4.340 0.007 0.000 0.271 218 Q C -0.740 175.384 176.000 0.207 0.000 1.067 218 Q CA -1.293 54.690 55.803 0.300 0.000 0.839 218 Q CB 2.782 31.630 28.738 0.184 0.000 1.354 218 Q HN 0.348 nan 8.270 nan 0.000 0.447 219 R N 1.515 121.998 120.500 -0.028 0.000 2.409 219 R HA 0.154 4.498 4.340 0.007 0.000 0.313 219 R C -1.088 175.111 176.300 -0.168 0.000 0.953 219 R CA -0.233 55.664 56.100 -0.339 0.000 0.849 219 R CB 0.656 30.618 30.300 -0.563 0.000 1.171 219 R HN 0.653 nan 8.270 nan 0.000 0.458 220 D N 3.660 123.986 120.400 -0.123 0.000 2.737 220 D HA -0.203 4.441 4.640 0.007 0.000 0.233 220 D C 0.808 177.103 176.300 -0.009 0.000 1.155 220 D CA 1.973 55.947 54.000 -0.043 0.000 0.667 220 D CB -1.012 39.758 40.800 -0.050 0.000 1.060 220 D HN 1.074 nan 8.370 nan 0.000 0.427 221 G N -0.365 108.448 108.800 0.022 0.000 2.179 221 G HA2 -0.341 3.624 3.960 0.007 0.000 0.260 221 G HA3 -0.341 3.624 3.960 0.007 0.000 0.260 221 G C 0.079 174.971 174.900 -0.012 0.000 0.977 221 G CA 0.682 45.793 45.100 0.017 0.000 0.641 221 G HN 0.737 nan 8.290 nan 0.000 0.533 222 E N 0.760 120.952 120.200 -0.012 0.000 2.191 222 E HA 0.575 4.929 4.350 0.007 0.000 0.278 222 E C -0.993 175.613 176.600 0.011 0.000 0.972 222 E CA -1.070 55.323 56.400 -0.012 0.000 0.804 222 E CB 1.476 31.167 29.700 -0.015 0.000 1.110 222 E HN 0.096 nan 8.360 nan 0.000 0.394 223 D N 2.816 123.221 120.400 0.009 0.000 2.389 223 D HA 0.001 4.646 4.640 0.007 0.000 0.247 223 D C -0.036 176.303 176.300 0.066 0.000 1.128 223 D CA 0.161 54.185 54.000 0.040 0.000 0.884 223 D CB 1.104 41.911 40.800 0.011 0.000 1.194 223 D HN 0.433 nan 8.370 nan 0.000 0.441 224 Q N 1.788 121.663 119.800 0.124 0.000 2.375 224 Q HA 0.084 4.429 4.340 0.007 0.000 0.316 224 Q C 1.130 177.198 176.000 0.114 0.000 0.927 224 Q CA -0.112 55.769 55.803 0.130 0.000 1.029 224 Q CB 0.273 29.134 28.738 0.205 0.000 1.202 224 Q HN 0.433 nan 8.270 nan 0.000 0.431 225 T N 0.618 115.219 114.554 0.079 0.000 2.635 225 T HA -0.196 4.158 4.350 0.007 0.000 0.267 225 T C 1.617 176.347 174.700 0.050 0.000 1.040 225 T CA 1.340 63.476 62.100 0.061 0.000 1.156 225 T CB 0.146 69.034 68.868 0.033 0.000 0.863 225 T HN 0.384 nan 8.240 nan 0.000 0.430 226 Q N 0.935 120.759 119.800 0.039 0.000 2.291 226 Q HA -0.036 4.308 4.340 0.007 0.000 0.205 226 Q C 0.913 176.932 176.000 0.031 0.000 0.970 226 Q CA 0.892 56.712 55.803 0.028 0.000 0.876 226 Q CB -0.059 28.691 28.738 0.021 0.000 0.935 226 Q HN 0.599 nan 8.270 nan 0.000 0.455 227 D N 0.570 120.998 120.400 0.046 0.000 2.440 227 D HA 0.096 4.741 4.640 0.007 0.000 0.216 227 D C -0.308 176.014 176.300 0.037 0.000 1.150 227 D CA 0.141 54.162 54.000 0.036 0.000 0.832 227 D CB 0.891 41.715 40.800 0.040 0.000 0.992 227 D HN 0.002 nan 8.370 nan 0.000 0.502 228 T N 0.907 115.502 114.554 0.067 0.000 2.795 228 T HA 0.186 4.540 4.350 0.007 0.000 0.282 228 T C 0.054 174.801 174.700 0.078 0.000 0.980 228 T CA -0.514 61.644 62.100 0.097 0.000 1.012 228 T CB 2.443 71.425 68.868 0.191 0.000 0.936 228 T HN -0.033 nan 8.240 nan 0.000 0.457 229 E N 3.040 123.298 120.200 0.096 0.000 2.152 229 E HA 0.369 4.724 4.350 0.007 0.000 0.285 229 E C -1.132 175.497 176.600 0.049 0.000 1.043 229 E CA -0.663 55.790 56.400 0.088 0.000 0.839 229 E CB 0.353 30.153 29.700 0.167 0.000 1.069 229 E HN 0.310 nan 8.360 nan 0.000 0.399 230 L N 6.608 127.782 121.223 -0.082 0.000 2.325 230 L HA 0.354 4.698 4.340 0.007 0.000 0.281 230 L C -0.903 175.752 176.870 -0.359 0.000 1.004 230 L CA -0.904 53.832 54.840 -0.174 0.000 0.823 230 L CB 1.581 43.599 42.059 -0.068 0.000 1.236 230 L HN 0.445 nan 8.230 nan 0.000 0.415 231 V N 1.502 121.028 119.914 -0.645 0.000 2.785 231 V HA 0.505 4.630 4.120 0.007 0.000 0.300 231 V C 0.370 176.267 176.094 -0.328 0.000 1.062 231 V CA -0.831 61.109 62.300 -0.600 0.000 1.029 231 V CB 1.206 32.457 31.823 -0.953 0.000 1.024 231 V HN 0.894 nan 8.190 nan 0.000 0.477 232 E N 1.492 121.562 120.200 -0.217 0.000 2.413 232 E HA 0.106 4.461 4.350 0.007 0.000 0.263 232 E C -0.088 176.466 176.600 -0.077 0.000 1.015 232 E CA -0.157 56.172 56.400 -0.119 0.000 0.916 232 E CB 0.579 30.227 29.700 -0.086 0.000 0.947 232 E HN 0.903 nan 8.360 nan 0.000 0.440 233 T N 4.899 119.448 114.554 -0.008 0.000 2.934 233 T HA 0.058 4.412 4.350 0.007 0.000 0.306 233 T C 0.146 174.917 174.700 0.118 0.000 1.042 233 T CA 0.282 62.439 62.100 0.095 0.000 1.145 233 T CB 0.121 69.062 68.868 0.122 0.000 0.982 233 T HN 0.433 nan 8.240 nan 0.000 0.544 234 R N 2.938 123.548 120.500 0.183 0.000 2.686 234 R HA 0.542 4.886 4.340 0.007 0.000 0.283 234 R C -3.298 173.123 176.300 0.202 0.000 0.978 234 R CA -2.474 53.725 56.100 0.166 0.000 0.897 234 R CB 1.539 31.892 30.300 0.088 0.000 1.192 234 R HN 0.272 nan 8.270 nan 0.000 0.457 235 P HA 0.069 nan 4.420 nan 0.000 0.276 235 P C 0.164 177.377 177.300 -0.145 0.000 1.235 235 P CA -0.060 62.939 63.100 -0.169 0.000 0.772 235 P CB 1.627 33.250 31.700 -0.128 0.000 0.871 236 A N 3.669 126.352 122.820 -0.229 0.000 2.015 236 A HA 0.185 4.510 4.320 0.007 0.000 0.219 236 A C 1.740 179.256 177.584 -0.113 0.000 1.163 236 A CA 1.593 53.555 52.037 -0.125 0.000 0.646 236 A CB -1.314 17.615 19.000 -0.119 0.000 0.806 236 A HN 0.706 nan 8.150 nan 0.000 0.448 237 G N -0.377 108.325 108.800 -0.163 0.000 2.195 237 G HA2 -0.249 3.715 3.960 0.007 0.000 0.224 237 G HA3 -0.249 3.715 3.960 0.007 0.000 0.224 237 G C 0.309 175.144 174.900 -0.109 0.000 0.990 237 G CA 0.815 45.847 45.100 -0.114 0.000 0.639 237 G HN 0.847 nan 8.290 nan 0.000 0.514 238 D N -0.213 120.111 120.400 -0.127 0.000 2.440 238 D HA 0.441 5.086 4.640 0.007 0.000 0.216 238 D C 1.638 177.868 176.300 -0.116 0.000 1.150 238 D CA 0.439 54.380 54.000 -0.098 0.000 0.832 238 D CB -0.262 40.494 40.800 -0.074 0.000 0.992 238 D HN 1.559 nan 8.370 nan 0.000 0.502 239 G N 0.062 108.757 108.800 -0.174 0.000 2.176 239 G HA2 -0.246 3.719 3.960 0.007 0.000 0.232 239 G HA3 -0.246 3.719 3.960 0.007 0.000 0.232 239 G C 0.474 175.250 174.900 -0.206 0.000 0.986 239 G CA 0.445 45.444 45.100 -0.169 0.000 0.643 239 G HN 0.813 nan 8.290 nan 0.000 0.522 240 T N -1.900 112.487 114.554 -0.278 0.000 2.922 240 T HA 0.843 5.197 4.350 0.007 0.000 0.281 240 T C -0.276 174.023 174.700 -0.668 0.000 1.005 240 T CA -0.852 61.105 62.100 -0.238 0.000 0.982 240 T CB 2.289 71.108 68.868 -0.082 0.000 1.158 240 T HN 0.454 nan 8.240 nan 0.000 0.566 241 F N -0.318 119.394 119.950 -0.396 0.000 2.620 241 F HA 0.617 5.150 4.527 0.010 0.000 0.320 241 F C 0.121 175.340 175.800 -0.969 0.000 1.069 241 F CA -0.917 56.709 58.000 -0.624 0.000 0.953 241 F CB 2.512 41.111 39.000 -0.669 0.000 1.322 241 F HN 0.612 nan 8.300 nan 0.000 0.479 242 Q N 1.060 120.714 119.800 -0.244 0.000 2.456 242 Q HA 0.676 5.021 4.340 0.007 0.000 0.283 242 Q C -1.522 174.706 176.000 0.379 0.000 1.084 242 Q CA -1.346 54.543 55.803 0.144 0.000 0.801 242 Q CB 3.817 32.717 28.738 0.270 0.000 1.434 242 Q HN 0.536 nan 8.270 nan 0.000 0.419 243 K N 1.279 121.974 120.400 0.491 0.000 2.578 243 K HA 0.468 4.793 4.320 0.007 0.000 0.269 243 K C -1.989 174.692 176.600 0.135 0.000 0.941 243 K CA -0.619 55.797 56.287 0.216 0.000 0.847 243 K CB 1.891 34.532 32.500 0.235 0.000 1.397 243 K HN 0.756 nan 8.250 nan 0.000 0.422 244 W N 1.240 122.424 121.300 -0.193 0.000 2.962 244 W HA 0.834 5.497 4.660 0.006 0.000 0.341 244 W C -1.791 174.609 176.519 -0.199 0.000 1.155 244 W CA -1.135 55.974 57.345 -0.393 0.000 1.165 244 W CB 1.417 30.222 29.460 -1.092 0.000 1.435 244 W HN 0.667 nan 8.180 nan 0.000 0.546 245 A N 1.556 124.570 122.820 0.324 0.000 2.374 245 A HA 0.850 5.175 4.320 0.007 0.000 0.305 245 A C -1.260 176.730 177.584 0.677 0.000 1.053 245 A CA -0.605 51.681 52.037 0.416 0.000 0.726 245 A CB 1.238 20.405 19.000 0.279 0.000 1.229 245 A HN 1.174 nan 8.150 nan 0.000 0.431 246 A N 1.424 124.558 122.820 0.522 0.000 2.374 246 A HA 0.844 5.168 4.320 0.007 0.000 0.317 246 A C -0.362 177.133 177.584 -0.147 0.000 1.094 246 A CA -0.273 51.875 52.037 0.184 0.000 0.765 246 A CB 1.379 20.443 19.000 0.107 0.000 1.268 246 A HN 2.128 nan 8.150 nan 0.000 0.438 247 V N -0.414 119.156 119.914 -0.573 0.000 2.823 247 V HA 0.806 4.930 4.120 0.007 0.000 0.312 247 V C -0.471 175.303 176.094 -0.534 0.000 1.072 247 V CA -0.873 61.072 62.300 -0.591 0.000 0.937 247 V CB 1.372 32.665 31.823 -0.883 0.000 1.013 247 V HN 0.645 nan 8.190 nan 0.000 0.430 248 V N 3.562 123.258 119.914 -0.363 0.000 2.383 248 V HA 0.511 4.636 4.120 0.007 0.000 0.275 248 V C -0.046 175.840 176.094 -0.345 0.000 1.036 248 V CA -0.298 61.814 62.300 -0.314 0.000 0.889 248 V CB 1.357 33.075 31.823 -0.175 0.000 0.985 248 V HN 0.743 nan 8.190 nan 0.000 0.459 249 V N 7.851 127.523 119.914 -0.402 0.000 2.444 249 V HA 0.397 4.521 4.120 0.007 0.000 0.294 249 V C -2.371 173.622 176.094 -0.169 0.000 1.022 249 V CA -2.093 59.956 62.300 -0.418 0.000 0.850 249 V CB 2.188 33.620 31.823 -0.651 0.000 0.992 249 V HN 0.731 nan 8.190 nan 0.000 0.426 250 P HA 0.141 nan 4.420 nan 0.000 0.268 250 P C -0.048 177.269 177.300 0.028 0.000 1.204 250 P CA 0.074 63.184 63.100 0.016 0.000 0.768 250 P CB 0.415 32.141 31.700 0.043 0.000 0.842 251 S N 2.221 117.945 115.700 0.039 0.000 2.563 251 S HA 0.285 4.759 4.470 0.007 0.000 0.294 251 S C 1.619 176.259 174.600 0.067 0.000 1.279 251 S CA 1.313 59.543 58.200 0.051 0.000 1.069 251 S CB -0.670 62.562 63.200 0.053 0.000 0.828 251 S HN 0.909 nan 8.310 nan 0.000 0.497 252 G N 2.897 111.744 108.800 0.078 0.000 2.213 252 G HA2 -0.229 3.735 3.960 0.007 0.000 0.236 252 G HA3 -0.229 3.735 3.960 0.007 0.000 0.236 252 G C 0.374 175.339 174.900 0.107 0.000 0.991 252 G CA 0.166 45.316 45.100 0.084 0.000 0.629 252 G HN 0.654 nan 8.290 nan 0.000 0.517 253 Q N -0.237 119.641 119.800 0.130 0.000 2.198 253 Q HA 0.309 4.653 4.340 0.007 0.000 0.209 253 Q C 1.622 177.796 176.000 0.289 0.000 0.848 253 Q CA 0.128 56.047 55.803 0.193 0.000 0.974 253 Q CB 0.360 29.240 28.738 0.237 0.000 1.115 253 Q HN 0.546 nan 8.270 nan 0.000 0.494 254 E N 1.527 121.864 120.200 0.229 0.000 2.160 254 E HA -0.236 4.119 4.350 0.007 0.000 0.195 254 E C 2.001 178.823 176.600 0.371 0.000 0.991 254 E CA 1.275 57.839 56.400 0.273 0.000 0.810 254 E CB 0.087 29.949 29.700 0.269 0.000 0.742 254 E HN 0.338 nan 8.360 nan 0.000 0.466 255 Q N 0.751 120.722 119.800 0.285 0.000 2.369 255 Q HA -0.101 4.244 4.340 0.007 0.000 0.206 255 Q C 1.434 177.555 176.000 0.202 0.000 0.963 255 Q CA 1.046 56.987 55.803 0.231 0.000 0.894 255 Q CB -0.114 28.718 28.738 0.156 0.000 0.965 255 Q HN 0.278 nan 8.270 nan 0.000 0.475 256 R N -0.506 120.112 120.500 0.196 0.000 2.235 256 R HA 0.046 4.391 4.340 0.007 0.000 0.213 256 R C 0.066 176.382 176.300 0.026 0.000 1.059 256 R CA 0.447 56.578 56.100 0.052 0.000 0.997 256 R CB -0.015 30.233 30.300 -0.086 0.000 0.884 256 R HN 0.237 nan 8.270 nan 0.000 0.462 257 Y N 0.602 121.021 120.300 0.199 0.000 2.323 257 Y HA 0.186 4.741 4.550 0.007 0.000 0.331 257 Y C 0.539 176.694 175.900 0.424 0.000 1.092 257 Y CA -0.539 57.752 58.100 0.318 0.000 1.150 257 Y CB 1.737 40.340 38.460 0.238 0.000 1.200 257 Y HN -0.107 nan 8.280 nan 0.000 0.472 258 T N -0.479 114.420 114.554 0.575 0.000 2.886 258 T HA 0.444 4.799 4.350 0.007 0.000 0.292 258 T C -1.010 173.671 174.700 -0.031 0.000 1.012 258 T CA -0.872 61.367 62.100 0.232 0.000 0.982 258 T CB 1.060 69.968 68.868 0.067 0.000 1.018 258 T HN 0.764 nan 8.240 nan 0.000 0.451 259 c N 4.254 122.509 118.600 -0.575 0.000 2.341 259 c HA 0.605 5.180 4.570 0.007 0.000 0.338 259 c C -0.392 173.302 174.090 -0.660 0.000 1.257 259 c CA -0.359 55.404 56.329 -0.944 0.000 1.883 259 c CB -0.650 41.089 42.510 -1.286 0.000 2.334 259 c HN 1.000 nan 8.230 nan 0.000 0.524 260 H N 4.222 123.106 119.070 -0.310 0.000 2.505 260 H HA 0.529 5.090 4.556 0.007 0.000 0.338 260 H C -0.884 174.350 175.328 -0.157 0.000 1.057 260 H CA -0.299 55.649 56.048 -0.167 0.000 1.202 260 H CB 1.866 31.566 29.762 -0.103 0.000 1.466 260 H HN 0.522 nan 8.280 nan 0.000 0.499 261 V N 4.225 124.114 119.914 -0.042 0.000 2.444 261 V HA 0.231 4.356 4.120 0.007 0.000 0.294 261 V C -0.328 175.747 176.094 -0.031 0.000 1.022 261 V CA -0.779 61.483 62.300 -0.063 0.000 0.850 261 V CB 1.850 33.621 31.823 -0.088 0.000 0.992 261 V HN 0.724 nan 8.190 nan 0.000 0.426 262 Q N 3.955 123.733 119.800 -0.038 0.000 2.333 262 Q HA 0.656 5.000 4.340 0.007 0.000 0.267 262 Q C -1.000 174.993 176.000 -0.013 0.000 1.012 262 Q CA -0.585 55.204 55.803 -0.023 0.000 0.824 262 Q CB 2.639 31.356 28.738 -0.035 0.000 1.290 262 Q HN 0.831 nan 8.270 nan 0.000 0.449 263 H N 1.068 120.074 119.070 -0.106 0.000 3.068 263 H HA 0.070 4.631 4.556 0.007 0.000 0.342 263 H C -0.307 174.987 175.328 -0.056 0.000 1.284 263 H CA -0.297 55.681 56.048 -0.117 0.000 1.181 263 H CB 2.046 31.709 29.762 -0.166 0.000 1.898 263 H HN 0.865 nan 8.280 nan 0.000 0.540 264 E N 2.041 121.959 120.200 -0.470 0.000 2.265 264 E HA -0.093 4.261 4.350 0.007 0.000 0.196 264 E C 1.470 178.097 176.600 0.045 0.000 0.996 264 E CA 1.158 57.444 56.400 -0.191 0.000 0.832 264 E CB -0.111 29.447 29.700 -0.237 0.000 0.756 264 E HN 0.768 nan 8.360 nan 0.000 0.491 265 G N 0.488 109.482 108.800 0.324 0.000 2.534 265 G HA2 -0.056 3.908 3.960 0.007 0.000 0.217 265 G HA3 -0.056 3.908 3.960 0.007 0.000 0.217 265 G C 0.714 175.713 174.900 0.165 0.000 1.128 265 G CA -0.069 45.204 45.100 0.289 0.000 0.784 265 G HN 0.063 nan 8.290 nan 0.000 0.542 266 L N 1.055 122.362 121.223 0.141 0.000 2.260 266 L HA 0.263 4.607 4.340 0.007 0.000 0.289 266 L C -1.265 175.634 176.870 0.049 0.000 1.057 266 L CA -1.769 53.117 54.840 0.077 0.000 0.811 266 L CB 1.842 43.938 42.059 0.061 0.000 1.184 266 L HN -0.063 nan 8.230 nan 0.000 0.429 267 P HA -0.109 nan 4.420 nan 0.000 0.215 267 P C -0.308 177.004 177.300 0.019 0.000 1.157 267 P CA 1.387 64.503 63.100 0.027 0.000 0.868 267 P CB 0.248 31.962 31.700 0.025 0.000 0.788 268 K N -0.831 119.580 120.400 0.019 0.000 2.316 268 K HA 0.427 4.752 4.320 0.007 0.000 0.251 268 K C -2.674 173.936 176.600 0.016 0.000 0.934 268 K CA -2.514 53.782 56.287 0.015 0.000 0.802 268 K CB 1.166 33.674 32.500 0.014 0.000 1.171 268 K HN -0.167 nan 8.250 nan 0.000 0.426 269 P HA 0.017 nan 4.420 nan 0.000 0.266 269 P C -0.715 176.594 177.300 0.014 0.000 1.195 269 P CA 0.049 63.160 63.100 0.018 0.000 0.768 269 P CB 0.442 32.160 31.700 0.029 0.000 0.838 270 L N 2.126 123.345 121.223 -0.007 0.000 2.334 270 L HA 0.396 4.740 4.340 0.007 0.000 0.277 270 L C 0.511 177.324 176.870 -0.096 0.000 1.075 270 L CA -0.195 54.622 54.840 -0.039 0.000 0.804 270 L CB 1.042 43.072 42.059 -0.048 0.000 1.174 270 L HN 0.288 nan 8.230 nan 0.000 0.438 271 T N 4.280 118.756 114.554 -0.129 0.000 2.786 271 T HA 0.611 4.966 4.350 0.007 0.000 0.283 271 T C -0.286 174.293 174.700 -0.201 0.000 0.992 271 T CA -0.436 61.496 62.100 -0.280 0.000 0.954 271 T CB 0.948 69.694 68.868 -0.203 0.000 0.934 271 T HN 0.266 nan 8.240 nan 0.000 0.440 272 L N 2.959 124.034 121.223 -0.247 0.000 2.342 272 L HA 0.743 5.088 4.340 0.007 0.000 0.271 272 L C 0.135 176.977 176.870 -0.047 0.000 1.008 272 L CA -1.073 53.695 54.840 -0.120 0.000 0.818 272 L CB 2.006 44.005 42.059 -0.101 0.000 1.296 272 L HN 0.369 nan 8.230 nan 0.000 0.427 273 R N 1.536 122.068 120.500 0.054 0.000 2.604 273 R HA 0.236 4.581 4.340 0.007 0.000 0.281 273 R C -1.478 174.948 176.300 0.210 0.000 1.020 273 R CA -0.638 55.563 56.100 0.170 0.000 0.899 273 R CB 2.132 32.500 30.300 0.113 0.000 1.205 273 R HN 0.694 nan 8.270 nan 0.000 0.450 274 W N 6.518 127.929 121.300 0.185 0.000 2.446 274 W HA 0.084 4.748 4.660 0.007 0.000 0.316 274 W C -0.681 175.891 176.519 0.088 0.000 1.376 274 W CA 0.757 58.184 57.345 0.138 0.000 1.300 274 W CB 0.373 29.932 29.460 0.166 0.000 1.351 274 W HN 0.764 nan 8.180 nan 0.000 0.530 275 E N 0.000 119.986 120.200 -0.357 0.000 2.725 275 E HA 0.000 4.354 4.350 0.007 0.000 0.291 275 E CA 0.000 56.287 56.400 -0.189 0.000 0.976 275 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440