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 3nid_1_E DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYVHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGYTKY DPKFQGKATI TADTSSNTAY LQLSSLTSED TAVYYcVRPL DATA SEQUENCE YDYYAMDYWG QGTSVTVSSA KTTAPSVYPL APVCXXXXXS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.570 176.600 -0.049 0.000 1.382 1 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 2 V N 4.058 123.851 119.914 -0.202 0.000 2.521 2 V HA 0.202 4.322 4.120 -0.000 0.000 0.286 2 V C 0.132 176.069 176.094 -0.262 0.000 1.034 2 V CA 0.648 62.743 62.300 -0.341 0.000 1.045 2 V CB 1.206 32.373 31.823 -1.094 0.000 0.974 2 V HN 0.643 nan 8.190 nan 0.000 0.480 3 Q N 4.336 124.156 119.800 0.034 0.000 2.295 3 Q HA 0.514 4.854 4.340 -0.000 0.000 0.268 3 Q C -1.867 174.211 176.000 0.129 0.000 1.010 3 Q CA -0.702 55.127 55.803 0.043 0.000 0.856 3 Q CB 1.958 30.714 28.738 0.031 0.000 1.349 3 Q HN 0.698 nan 8.270 nan 0.000 0.412 4 L N 3.719 125.003 121.223 0.102 0.000 2.262 4 L HA 0.417 4.757 4.340 -0.000 0.000 0.288 4 L C -0.523 176.379 176.870 0.052 0.000 1.035 4 L CA -0.238 54.652 54.840 0.083 0.000 0.820 4 L CB 1.471 43.576 42.059 0.076 0.000 1.204 4 L HN 0.538 nan 8.230 nan 0.000 0.424 5 Q N 4.076 123.884 119.800 0.014 0.000 2.431 5 Q HA 0.319 4.659 4.340 -0.000 0.000 0.249 5 Q C -0.814 175.197 176.000 0.019 0.000 1.025 5 Q CA -0.353 55.460 55.803 0.018 0.000 0.835 5 Q CB 1.593 30.328 28.738 -0.004 0.000 1.207 5 Q HN 0.556 nan 8.270 nan 0.000 0.490 6 Q N 0.555 120.387 119.800 0.054 0.000 2.249 6 Q HA 0.351 4.691 4.340 -0.000 0.000 0.226 6 Q C 0.150 176.194 176.000 0.072 0.000 0.983 6 Q CA -0.551 55.303 55.803 0.084 0.000 0.930 6 Q CB 1.071 29.890 28.738 0.134 0.000 1.193 6 Q HN 0.621 nan 8.270 nan 0.000 0.508 7 S N -0.467 115.284 115.700 0.085 0.000 2.624 7 S HA 0.442 4.912 4.470 -0.000 0.000 0.263 7 S C 0.494 175.125 174.600 0.053 0.000 1.287 7 S CA -0.595 57.641 58.200 0.061 0.000 0.990 7 S CB 0.574 63.812 63.200 0.062 0.000 0.950 7 S HN 0.702 nan 8.310 nan 0.000 0.561 8 G N -0.322 108.500 108.800 0.037 0.000 2.651 8 G HA2 0.494 4.454 3.960 -0.000 0.000 0.260 8 G HA3 0.494 4.454 3.960 -0.000 0.000 0.260 8 G C 0.218 175.135 174.900 0.029 0.000 1.216 8 G CA -0.494 44.624 45.100 0.030 0.000 0.913 8 G HN 1.221 nan 8.290 nan 0.000 0.535 9 A N -0.089 122.745 122.820 0.024 0.000 2.531 9 A HA 0.450 4.770 4.320 -0.000 0.000 0.236 9 A C 0.366 177.963 177.584 0.022 0.000 1.062 9 A CA 0.226 52.278 52.037 0.025 0.000 0.760 9 A CB 0.213 19.223 19.000 0.017 0.000 0.995 9 A HN 0.542 nan 8.150 nan 0.000 0.501 10 E N 0.600 120.818 120.200 0.030 0.000 2.212 10 E HA 0.616 4.966 4.350 -0.000 0.000 0.268 10 E C -1.623 175.004 176.600 0.044 0.000 0.902 10 E CA -0.562 55.854 56.400 0.026 0.000 0.779 10 E CB 1.838 31.544 29.700 0.011 0.000 1.172 10 E HN 0.445 nan 8.360 nan 0.000 0.409 11 L N 1.868 123.120 121.223 0.049 0.000 2.446 11 L HA 0.383 4.723 4.340 -0.000 0.000 0.268 11 L C -0.479 176.448 176.870 0.096 0.000 0.975 11 L CA -0.788 54.105 54.840 0.088 0.000 0.848 11 L CB 1.635 43.739 42.059 0.075 0.000 1.225 11 L HN 0.297 nan 8.230 nan 0.000 0.410 12 V N -0.618 119.355 119.914 0.097 0.000 3.040 12 V HA 0.695 4.815 4.120 -0.000 0.000 0.312 12 V C -0.226 175.909 176.094 0.069 0.000 1.115 12 V CA -1.114 61.227 62.300 0.068 0.000 0.998 12 V CB 2.044 33.885 31.823 0.029 0.000 1.042 12 V HN 0.569 nan 8.190 nan 0.000 0.433 13 K N 1.622 122.048 120.400 0.042 0.000 2.107 13 K HA 0.508 4.828 4.320 -0.000 0.000 0.251 13 K C -2.605 174.000 176.600 0.007 0.000 1.012 13 K CA -1.518 54.781 56.287 0.019 0.000 0.920 13 K CB 0.435 32.938 32.500 0.005 0.000 1.033 13 K HN 0.563 nan 8.250 nan 0.000 0.478 14 P HA 0.089 nan 4.420 nan 0.000 0.276 14 P C 0.348 177.641 177.300 -0.012 0.000 1.235 14 P CA 0.232 63.327 63.100 -0.007 0.000 0.772 14 P CB 1.015 32.706 31.700 -0.016 0.000 0.871 15 G N 1.705 110.498 108.800 -0.011 0.000 2.391 15 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.204 15 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.204 15 G C 0.443 175.332 174.900 -0.019 0.000 1.012 15 G CA 0.054 45.145 45.100 -0.016 0.000 0.651 15 G HN 0.815 nan 8.290 nan 0.000 0.494 16 A N 0.231 123.041 122.820 -0.017 0.000 2.267 16 A HA 0.791 5.111 4.320 -0.000 0.000 0.271 16 A C 0.625 178.190 177.584 -0.032 0.000 1.131 16 A CA 1.056 53.080 52.037 -0.022 0.000 0.818 16 A CB 0.504 19.494 19.000 -0.016 0.000 1.118 16 A HN 1.166 nan 8.150 nan 0.000 0.501 17 S N -1.575 114.100 115.700 -0.041 0.000 2.532 17 S HA 0.601 5.071 4.470 -0.000 0.000 0.301 17 S C -0.860 173.699 174.600 -0.067 0.000 1.083 17 S CA -0.525 57.640 58.200 -0.059 0.000 1.025 17 S CB 1.581 64.742 63.200 -0.065 0.000 1.056 17 S HN 1.088 nan 8.310 nan 0.000 0.494 18 V N 2.323 122.181 119.914 -0.094 0.000 2.789 18 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 18 V C -1.303 174.704 176.094 -0.145 0.000 1.073 18 V CA -0.750 61.489 62.300 -0.102 0.000 0.921 18 V CB 1.953 33.718 31.823 -0.097 0.000 1.009 18 V HN 0.857 nan 8.190 nan 0.000 0.426 19 K N 6.491 126.820 120.400 -0.117 0.000 2.521 19 K HA 0.567 4.887 4.320 -0.000 0.000 0.248 19 K C -1.088 175.466 176.600 -0.077 0.000 0.978 19 K CA -0.565 55.653 56.287 -0.116 0.000 0.947 19 K CB 0.967 33.416 32.500 -0.085 0.000 1.165 19 K HN 0.712 nan 8.250 nan 0.000 0.445 20 L N 1.669 122.785 121.223 -0.179 0.000 2.418 20 L HA 0.324 4.664 4.340 -0.000 0.000 0.265 20 L C 0.455 177.348 176.870 0.038 0.000 1.143 20 L CA -0.441 54.325 54.840 -0.124 0.000 0.809 20 L CB 1.533 43.409 42.059 -0.305 0.000 1.124 20 L HN 0.514 nan 8.230 nan 0.000 0.456 21 S N 0.625 116.412 115.700 0.145 0.000 2.568 21 S HA 0.576 5.046 4.470 -0.000 0.000 0.302 21 S C -1.132 173.581 174.600 0.188 0.000 1.082 21 S CA -0.544 57.731 58.200 0.125 0.000 1.009 21 S CB 1.581 64.828 63.200 0.078 0.000 1.069 21 S HN 0.728 nan 8.310 nan 0.000 0.500 22 c N 4.171 122.798 118.600 0.045 0.000 2.679 22 c HA 0.688 5.258 4.570 -0.000 0.000 0.354 22 c C -0.504 173.505 174.090 -0.135 0.000 1.067 22 c CA -0.261 56.057 56.329 -0.019 0.000 1.317 22 c CB -0.372 42.067 42.510 -0.119 0.000 1.843 22 c HN 0.861 nan 8.230 nan 0.000 0.459 23 T N 4.606 119.089 114.554 -0.118 0.000 2.829 23 T HA 0.678 5.028 4.350 -0.000 0.000 0.282 23 T C 0.217 174.796 174.700 -0.202 0.000 0.990 23 T CA -0.166 61.835 62.100 -0.165 0.000 1.028 23 T CB 1.588 70.381 68.868 -0.125 0.000 0.951 23 T HN 1.082 nan 8.240 nan 0.000 0.460 24 A N 2.452 125.060 122.820 -0.354 0.000 2.302 24 A HA 0.590 4.909 4.320 -0.000 0.000 0.295 24 A C 0.451 177.705 177.584 -0.550 0.000 1.235 24 A CA -0.504 51.118 52.037 -0.691 0.000 0.876 24 A CB 0.294 18.481 19.000 -1.355 0.000 1.133 24 A HN 0.656 nan 8.150 nan 0.000 0.533 25 S N 2.132 117.636 115.700 -0.328 0.000 2.433 25 S HA 0.550 5.020 4.470 -0.000 0.000 0.310 25 S C 1.034 175.598 174.600 -0.059 0.000 1.097 25 S CA 0.558 58.660 58.200 -0.163 0.000 1.103 25 S CB 0.338 63.501 63.200 -0.062 0.000 0.992 25 S HN 2.337 nan 8.310 nan 0.000 0.469 26 G N 3.514 112.276 108.800 -0.064 0.000 2.157 26 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.248 26 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.248 26 G C -0.172 174.824 174.900 0.159 0.000 0.979 26 G CA 0.517 45.645 45.100 0.046 0.000 0.650 26 G HN 1.554 nan 8.290 nan 0.000 0.529 27 F N -1.791 118.105 119.950 -0.089 0.000 2.741 27 F HA 0.703 5.230 4.527 -0.000 0.000 0.311 27 F C -1.014 174.738 175.800 -0.080 0.000 1.149 27 F CA -2.093 55.855 58.000 -0.086 0.000 0.930 27 F CB 0.246 39.178 39.000 -0.113 0.000 1.312 27 F HN -0.094 nan 8.300 nan 0.000 0.450 28 N N 2.032 120.729 118.700 -0.006 0.000 2.472 28 N HA 0.240 4.980 4.740 -0.000 0.000 0.277 28 N C 0.787 176.277 175.510 -0.033 0.000 1.081 28 N CA -0.389 52.603 53.050 -0.097 0.000 0.973 28 N CB 1.725 40.197 38.487 -0.024 0.000 1.105 28 N HN 0.872 nan 8.380 nan 0.000 0.470 29 I N 2.433 122.907 120.570 -0.160 0.000 2.567 29 I HA -0.203 3.967 4.170 -0.000 0.000 0.257 29 I C 2.020 178.136 176.117 -0.002 0.000 1.184 29 I CA 1.386 62.648 61.300 -0.065 0.000 1.451 29 I CB 0.033 37.956 38.000 -0.129 0.000 1.089 29 I HN 0.538 nan 8.210 nan 0.000 0.441 30 K N 0.226 120.612 120.400 -0.022 0.000 2.280 30 K HA -0.199 4.121 4.320 -0.000 0.000 0.202 30 K C 1.628 178.198 176.600 -0.050 0.000 1.047 30 K CA 1.383 57.649 56.287 -0.034 0.000 0.942 30 K CB -0.122 32.358 32.500 -0.033 0.000 0.739 30 K HN 0.372 nan 8.250 nan 0.000 0.457 31 D N 0.593 120.988 120.400 -0.009 0.000 2.104 31 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 31 D C 1.152 177.348 176.300 -0.174 0.000 0.994 31 D CA 1.658 55.629 54.000 -0.049 0.000 0.830 31 D CB 0.011 40.826 40.800 0.025 0.000 0.959 31 D HN 0.458 nan 8.370 nan 0.000 0.452 32 T N -3.305 111.151 114.554 -0.163 0.000 2.864 32 T HA 0.404 4.754 4.350 -0.000 0.000 0.289 32 T C -0.162 174.401 174.700 -0.229 0.000 1.082 32 T CA -0.905 61.023 62.100 -0.286 0.000 1.009 32 T CB 0.901 69.648 68.868 -0.201 0.000 1.234 32 T HN -0.048 nan 8.240 nan 0.000 0.526 33 Y N 0.022 120.190 120.300 -0.221 0.000 2.597 33 Y HA 0.408 4.958 4.550 -0.000 0.000 0.336 33 Y C 0.384 176.154 175.900 -0.218 0.000 1.216 33 Y CA -0.448 57.512 58.100 -0.233 0.000 1.463 33 Y CB 0.616 38.909 38.460 -0.277 0.000 1.303 33 Y HN 0.343 nan 8.280 nan 0.000 0.576 34 V N 4.446 124.311 119.914 -0.081 0.000 2.409 34 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 34 V C -0.174 175.749 176.094 -0.285 0.000 1.020 34 V CA -0.914 61.294 62.300 -0.154 0.000 0.848 34 V CB 0.887 32.626 31.823 -0.140 0.000 0.990 34 V HN 0.740 nan 8.190 nan 0.000 0.430 35 H N 2.269 121.225 119.070 -0.189 0.000 2.525 35 H HA 0.411 4.967 4.556 -0.000 0.000 0.340 35 H C -1.370 173.742 175.328 -0.359 0.000 1.168 35 H CA -0.491 55.470 56.048 -0.144 0.000 1.247 35 H CB 1.980 31.760 29.762 0.029 0.000 1.568 35 H HN 0.581 nan 8.280 nan 0.000 0.536 36 W N 0.887 122.143 121.300 -0.073 0.000 2.632 36 W HA 0.456 5.116 4.660 -0.000 0.000 0.328 36 W C -0.864 175.605 176.519 -0.084 0.000 1.044 36 W CA -0.453 56.852 57.345 -0.067 0.000 1.225 36 W CB 1.688 31.092 29.460 -0.094 0.000 1.396 36 W HN 0.152 nan 8.180 nan 0.000 0.499 37 V N 3.220 123.333 119.914 0.331 0.000 2.735 37 V HA 0.463 4.583 4.120 -0.000 0.000 0.310 37 V C -0.577 175.729 176.094 0.352 0.000 1.061 37 V CA -1.532 60.954 62.300 0.310 0.000 0.913 37 V CB 1.948 34.002 31.823 0.386 0.000 1.005 37 V HN 0.401 nan 8.190 nan 0.000 0.428 38 K N 3.279 123.788 120.400 0.181 0.000 2.292 38 K HA 0.584 4.904 4.320 -0.000 0.000 0.257 38 K C -0.973 175.664 176.600 0.062 0.000 0.940 38 K CA -0.536 55.712 56.287 -0.064 0.000 0.811 38 K CB 1.787 34.205 32.500 -0.137 0.000 1.120 38 K HN 0.789 nan 8.250 nan 0.000 0.428 39 Q N 4.358 124.172 119.800 0.023 0.000 2.330 39 Q HA 0.346 4.686 4.340 -0.000 0.000 0.269 39 Q C -1.297 174.723 176.000 0.033 0.000 1.022 39 Q CA -0.771 55.098 55.803 0.110 0.000 0.796 39 Q CB 1.515 30.414 28.738 0.268 0.000 1.271 39 Q HN 0.582 nan 8.270 nan 0.000 0.450 40 R N 3.467 123.998 120.500 0.052 0.000 2.803 40 R HA 0.351 4.691 4.340 -0.000 0.000 0.276 40 R C -1.899 174.435 176.300 0.058 0.000 0.978 40 R CA -1.957 54.173 56.100 0.049 0.000 0.939 40 R CB 1.359 31.689 30.300 0.050 0.000 1.179 40 R HN 0.460 nan 8.270 nan 0.000 0.472 41 P HA -0.221 nan 4.420 nan 0.000 0.215 41 P C 0.695 178.023 177.300 0.047 0.000 1.157 41 P CA 1.354 64.486 63.100 0.053 0.000 0.874 41 P CB 0.366 32.101 31.700 0.057 0.000 0.790 42 E N -1.079 119.148 120.200 0.046 0.000 2.075 42 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 42 E C 2.004 178.629 176.600 0.042 0.000 0.969 42 E CA 0.644 57.069 56.400 0.041 0.000 0.815 42 E CB -0.066 29.656 29.700 0.038 0.000 0.776 42 E HN 0.072 nan 8.360 nan 0.000 0.457 43 Q N -0.229 119.601 119.800 0.049 0.000 2.137 43 Q HA 0.171 4.511 4.340 -0.000 0.000 0.198 43 Q C 0.890 176.930 176.000 0.065 0.000 0.960 43 Q CA 0.938 56.775 55.803 0.056 0.000 0.847 43 Q CB 0.490 29.266 28.738 0.064 0.000 0.915 43 Q HN 0.393 nan 8.270 nan 0.000 0.448 44 G N -0.571 108.270 108.800 0.068 0.000 2.451 44 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.208 44 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.208 44 G C -1.151 173.808 174.900 0.098 0.000 1.248 44 G CA -0.663 44.479 45.100 0.070 0.000 0.989 44 G HN 0.116 nan 8.290 nan 0.000 0.559 45 L N 1.060 122.346 121.223 0.106 0.000 2.326 45 L HA 0.624 4.964 4.340 -0.000 0.000 0.278 45 L C 0.407 177.398 176.870 0.202 0.000 1.092 45 L CA -0.139 54.794 54.840 0.154 0.000 0.810 45 L CB 1.201 43.342 42.059 0.136 0.000 1.153 45 L HN 0.591 nan 8.230 nan 0.000 0.439 46 E N 2.151 122.503 120.200 0.252 0.000 2.263 46 E HA 0.112 4.462 4.350 -0.000 0.000 0.268 46 E C -1.651 175.148 176.600 0.330 0.000 0.884 46 E CA -0.732 55.862 56.400 0.322 0.000 0.766 46 E CB 1.994 31.933 29.700 0.399 0.000 1.196 46 E HN 0.418 nan 8.360 nan 0.000 0.416 47 W N 5.671 127.073 121.300 0.170 0.000 2.368 47 W HA 0.174 4.834 4.660 -0.000 0.000 0.316 47 W C 0.028 176.576 176.519 0.049 0.000 1.375 47 W CA 0.101 57.515 57.345 0.116 0.000 1.261 47 W CB 0.332 29.860 29.460 0.114 0.000 1.298 47 W HN 0.657 nan 8.180 nan 0.000 0.539 48 I N 4.829 125.045 120.570 -0.590 0.000 2.429 48 I HA 0.286 4.456 4.170 -0.000 0.000 0.247 48 I C 1.498 177.067 176.117 -0.914 0.000 1.099 48 I CA 0.995 61.773 61.300 -0.870 0.000 1.422 48 I CB -0.567 37.024 38.000 -0.682 0.000 1.112 48 I HN 0.573 nan 8.210 nan 0.000 0.430 49 G N 0.723 108.725 108.800 -1.330 0.000 2.325 49 G HA2 0.434 4.394 3.960 -0.000 0.000 0.295 49 G HA3 0.434 4.394 3.960 -0.000 0.000 0.295 49 G C -1.560 172.922 174.900 -0.696 0.000 1.274 49 G CA -0.751 43.541 45.100 -1.348 0.000 0.857 49 G HN 0.267 nan 8.290 nan 0.000 0.499 50 R N -1.222 119.032 120.500 -0.410 0.000 2.764 50 R HA 0.847 5.187 4.340 -0.000 0.000 0.270 50 R C -1.823 174.335 176.300 -0.236 0.000 1.014 50 R CA -0.957 54.972 56.100 -0.285 0.000 0.904 50 R CB 1.976 32.025 30.300 -0.418 0.000 1.236 50 R HN 0.908 nan 8.270 nan 0.000 0.466 51 I N 0.862 121.355 120.570 -0.129 0.000 2.769 51 I HA 0.320 4.490 4.170 -0.000 0.000 0.298 51 I C -1.490 174.686 176.117 0.097 0.000 1.128 51 I CA -0.852 60.442 61.300 -0.010 0.000 1.031 51 I CB 2.487 40.501 38.000 0.024 0.000 1.235 51 I HN 0.749 nan 8.210 nan 0.000 0.423 52 D N 7.923 128.415 120.400 0.154 0.000 2.443 52 D HA 0.355 4.995 4.640 -0.000 0.000 0.221 52 D C -2.052 174.266 176.300 0.031 0.000 1.097 52 D CA -2.259 51.809 54.000 0.114 0.000 0.865 52 D CB 1.814 42.707 40.800 0.156 0.000 1.034 52 D HN 0.218 nan 8.370 nan 0.000 0.511 53 P HA -0.034 nan 4.420 nan 0.000 0.225 53 P C 1.018 178.303 177.300 -0.025 0.000 1.148 53 P CA 0.610 63.704 63.100 -0.010 0.000 0.779 53 P CB 0.296 31.987 31.700 -0.016 0.000 0.780 54 A N 0.971 123.769 122.820 -0.036 0.000 1.933 54 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 54 A C 1.708 179.274 177.584 -0.031 0.000 1.175 54 A CA 2.251 54.268 52.037 -0.033 0.000 0.628 54 A CB -1.061 17.914 19.000 -0.041 0.000 0.814 54 A HN 0.365 nan 8.150 nan 0.000 0.444 55 N N -4.278 114.400 118.700 -0.036 0.000 2.113 55 N HA 0.296 5.036 4.740 -0.000 0.000 0.223 55 N C 0.901 176.261 175.510 -0.251 0.000 1.310 55 N CA 1.065 54.048 53.050 -0.113 0.000 0.896 55 N CB -0.050 38.418 38.487 -0.031 0.000 1.097 55 N HN 0.782 nan 8.380 nan 0.000 0.507 56 G N -0.619 108.104 108.800 -0.128 0.000 2.179 56 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 56 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 56 G C -0.590 174.254 174.900 -0.094 0.000 0.977 56 G CA 0.221 45.253 45.100 -0.114 0.000 0.641 56 G HN 0.333 nan 8.290 nan 0.000 0.533 57 Y N 1.972 122.300 120.300 0.047 0.000 2.497 57 Y HA 0.445 4.995 4.550 -0.000 0.000 0.334 57 Y C 1.402 177.318 175.900 0.026 0.000 1.199 57 Y CA 0.585 58.715 58.100 0.051 0.000 1.425 57 Y CB 0.844 39.345 38.460 0.069 0.000 1.291 57 Y HN 0.375 nan 8.280 nan 0.000 0.562 58 T N 1.325 115.984 114.554 0.174 0.000 2.916 58 T HA 0.739 5.089 4.350 -0.000 0.000 0.292 58 T C -0.977 173.658 174.700 -0.108 0.000 1.055 58 T CA -1.266 60.801 62.100 -0.055 0.000 1.009 58 T CB 2.204 70.977 68.868 -0.158 0.000 1.118 58 T HN 0.311 nan 8.240 nan 0.000 0.497 59 K N 1.327 121.548 120.400 -0.298 0.000 2.464 59 K HA 0.532 4.852 4.320 -0.000 0.000 0.253 59 K C -1.737 174.625 176.600 -0.398 0.000 0.933 59 K CA -0.563 55.641 56.287 -0.139 0.000 0.801 59 K CB 2.363 34.926 32.500 0.105 0.000 1.271 59 K HN 0.787 nan 8.250 nan 0.000 0.430 60 Y N -0.421 119.935 120.300 0.092 0.000 2.545 60 Y HA 0.177 4.727 4.550 -0.000 0.000 0.348 60 Y C 0.174 176.179 175.900 0.176 0.000 1.002 60 Y CA -1.004 57.078 58.100 -0.029 0.000 1.039 60 Y CB 1.467 39.936 38.460 0.015 0.000 1.271 60 Y HN 0.487 nan 8.280 nan 0.000 0.467 61 D N 3.912 124.525 120.400 0.356 0.000 2.383 61 D HA 0.079 4.719 4.640 -0.000 0.000 0.252 61 D C -1.647 174.871 176.300 0.365 0.000 1.166 61 D CA -1.676 52.614 54.000 0.484 0.000 0.879 61 D CB 1.519 42.682 40.800 0.605 0.000 1.164 61 D HN 0.259 nan 8.370 nan 0.000 0.462 62 P HA -0.132 nan 4.420 nan 0.000 0.226 62 P C 0.814 178.161 177.300 0.077 0.000 1.146 62 P CA 0.886 64.077 63.100 0.152 0.000 0.773 62 P CB 0.361 32.132 31.700 0.118 0.000 0.772 63 K N -0.851 119.583 120.400 0.057 0.000 2.097 63 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 63 K C 1.337 177.758 176.600 -0.298 0.000 1.049 63 K CA 1.210 57.400 56.287 -0.162 0.000 0.933 63 K CB -0.394 31.927 32.500 -0.297 0.000 0.717 63 K HN 0.209 nan 8.250 nan 0.000 0.442 64 F N 0.626 120.595 119.950 0.032 0.000 2.693 64 F HA 0.143 4.670 4.527 -0.000 0.000 0.303 64 F C 0.556 176.286 175.800 -0.116 0.000 1.097 64 F CA -0.593 57.397 58.000 -0.016 0.000 1.330 64 F CB 0.195 39.202 39.000 0.012 0.000 1.067 64 F HN -0.125 nan 8.300 nan 0.000 0.565 65 Q N 0.644 120.451 119.800 0.012 0.000 2.296 65 Q HA 0.445 4.785 4.340 -0.000 0.000 0.262 65 Q C 1.042 176.980 176.000 -0.104 0.000 0.981 65 Q CA 0.869 56.605 55.803 -0.113 0.000 0.905 65 Q CB 0.862 29.572 28.738 -0.047 0.000 1.186 65 Q HN 0.495 nan 8.270 nan 0.000 0.399 66 G N 3.732 112.439 108.800 -0.156 0.000 2.258 66 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.233 66 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.233 66 G C 0.860 175.706 174.900 -0.090 0.000 1.006 66 G CA 0.495 45.532 45.100 -0.105 0.000 0.620 66 G HN 0.598 nan 8.290 nan 0.000 0.511 67 K N 0.728 121.083 120.400 -0.074 0.000 2.161 67 K HA 0.665 4.985 4.320 -0.000 0.000 0.205 67 K C 1.416 177.974 176.600 -0.069 0.000 1.035 67 K CA 1.059 57.325 56.287 -0.035 0.000 0.970 67 K CB 0.085 32.611 32.500 0.045 0.000 0.866 67 K HN 0.744 nan 8.250 nan 0.000 0.461 68 A N 1.080 123.847 122.820 -0.090 0.000 2.289 68 A HA 0.406 4.726 4.320 -0.000 0.000 0.298 68 A C -0.976 176.473 177.584 -0.224 0.000 1.208 68 A CA -0.350 51.609 52.037 -0.130 0.000 0.845 68 A CB 1.002 19.966 19.000 -0.059 0.000 1.125 68 A HN 0.272 nan 8.150 nan 0.000 0.517 69 T N 3.833 118.321 114.554 -0.110 0.000 2.892 69 T HA 0.427 4.777 4.350 -0.000 0.000 0.311 69 T C -0.272 174.467 174.700 0.065 0.000 1.033 69 T CA 0.055 62.150 62.100 -0.010 0.000 0.991 69 T CB 0.166 69.006 68.868 -0.046 0.000 0.981 69 T HN 0.480 nan 8.240 nan 0.000 0.457 70 I N 4.256 124.969 120.570 0.240 0.000 2.342 70 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 70 I C 0.892 177.099 176.117 0.150 0.000 1.010 70 I CA -0.338 61.051 61.300 0.149 0.000 1.308 70 I CB 1.122 39.210 38.000 0.147 0.000 1.400 70 I HN 0.638 nan 8.210 nan 0.000 0.488 71 T N 2.681 117.335 114.554 0.166 0.000 2.887 71 T HA 0.912 5.262 4.350 -0.000 0.000 0.292 71 T C -0.586 174.270 174.700 0.260 0.000 1.087 71 T CA -0.865 61.332 62.100 0.162 0.000 1.009 71 T CB 2.284 71.208 68.868 0.094 0.000 1.203 71 T HN 0.653 nan 8.240 nan 0.000 0.518 72 A N 0.218 123.161 122.820 0.204 0.000 2.532 72 A HA 0.843 5.163 4.320 -0.000 0.000 0.290 72 A C -1.647 176.051 177.584 0.192 0.000 1.143 72 A CA -0.646 51.508 52.037 0.196 0.000 0.728 72 A CB 1.827 20.878 19.000 0.085 0.000 1.317 72 A HN 0.872 nan 8.150 nan 0.000 0.414 73 D N -0.102 120.392 120.400 0.157 0.000 2.354 73 D HA 0.234 4.874 4.640 -0.000 0.000 0.230 73 D C 0.921 177.249 176.300 0.046 0.000 1.361 73 D CA 0.511 54.585 54.000 0.124 0.000 0.992 73 D CB 1.249 42.188 40.800 0.232 0.000 1.409 73 D HN 0.560 nan 8.370 nan 0.000 0.573 74 T N -0.350 114.212 114.554 0.013 0.000 2.867 74 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 74 T C 1.724 176.411 174.700 -0.021 0.000 1.057 74 T CA 1.220 63.310 62.100 -0.017 0.000 1.136 74 T CB 0.068 68.924 68.868 -0.020 0.000 0.874 74 T HN 0.149 nan 8.240 nan 0.000 0.466 75 S N 2.325 118.022 115.700 -0.005 0.000 2.356 75 S HA -0.091 4.379 4.470 -0.000 0.000 0.223 75 S C 2.438 177.031 174.600 -0.011 0.000 1.032 75 S CA 1.491 59.686 58.200 -0.008 0.000 1.005 75 S CB -0.512 62.689 63.200 0.001 0.000 0.867 75 S HN 0.862 nan 8.310 nan 0.000 0.449 76 S N 0.933 116.638 115.700 0.008 0.000 2.558 76 S HA 0.113 4.583 4.470 -0.000 0.000 0.217 76 S C 0.637 175.206 174.600 -0.050 0.000 0.975 76 S CA 0.470 58.672 58.200 0.003 0.000 0.912 76 S CB -0.469 62.773 63.200 0.069 0.000 0.776 76 S HN 0.390 nan 8.310 nan 0.000 0.526 77 N N 0.665 119.323 118.700 -0.070 0.000 2.758 77 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 77 N C -1.223 174.177 175.510 -0.183 0.000 1.076 77 N CA 1.185 54.154 53.050 -0.136 0.000 0.696 77 N CB -1.668 36.717 38.487 -0.170 0.000 0.979 77 N HN 0.551 nan 8.380 nan 0.000 0.550 78 T N -0.367 114.081 114.554 -0.177 0.000 2.952 78 T HA 0.764 5.114 4.350 -0.000 0.000 0.305 78 T C -0.550 173.906 174.700 -0.407 0.000 1.064 78 T CA 0.038 61.949 62.100 -0.314 0.000 1.008 78 T CB 1.661 70.290 68.868 -0.398 0.000 1.078 78 T HN 0.397 nan 8.240 nan 0.000 0.459 79 A N 2.684 125.306 122.820 -0.330 0.000 2.312 79 A HA 0.855 5.175 4.320 -0.000 0.000 0.326 79 A C -1.447 176.066 177.584 -0.119 0.000 1.172 79 A CA -0.489 51.469 52.037 -0.132 0.000 0.821 79 A CB 0.455 19.466 19.000 0.018 0.000 1.166 79 A HN 0.788 nan 8.150 nan 0.000 0.493 80 Y N 0.183 120.652 120.300 0.282 0.000 2.562 80 Y HA 0.644 5.194 4.550 -0.000 0.000 0.343 80 Y C -0.381 175.454 175.900 -0.109 0.000 1.025 80 Y CA -0.963 57.214 58.100 0.129 0.000 1.082 80 Y CB 2.128 40.594 38.460 0.010 0.000 1.264 80 Y HN 0.570 nan 8.280 nan 0.000 0.478 81 L N 2.570 123.550 121.223 -0.406 0.000 2.406 81 L HA 0.436 4.776 4.340 -0.000 0.000 0.270 81 L C -1.135 175.450 176.870 -0.474 0.000 0.982 81 L CA -0.497 53.875 54.840 -0.781 0.000 0.843 81 L CB 1.745 42.696 42.059 -1.847 0.000 1.225 81 L HN 0.710 nan 8.230 nan 0.000 0.412 82 Q N 5.121 124.747 119.800 -0.289 0.000 2.340 82 Q HA 0.504 4.844 4.340 -0.000 0.000 0.259 82 Q C -1.555 174.316 176.000 -0.216 0.000 0.964 82 Q CA -0.527 55.145 55.803 -0.218 0.000 0.900 82 Q CB 1.030 29.682 28.738 -0.143 0.000 1.228 82 Q HN 0.750 nan 8.270 nan 0.000 0.449 83 L N 3.758 124.843 121.223 -0.230 0.000 2.262 83 L HA 0.375 4.715 4.340 -0.000 0.000 0.288 83 L C -0.096 176.706 176.870 -0.113 0.000 1.035 83 L CA -0.484 54.249 54.840 -0.178 0.000 0.820 83 L CB 1.253 43.171 42.059 -0.235 0.000 1.204 83 L HN 0.628 nan 8.230 nan 0.000 0.424 84 S N 1.149 116.799 115.700 -0.082 0.000 2.593 84 S HA 0.482 4.952 4.470 -0.000 0.000 0.297 84 S C 0.287 174.863 174.600 -0.041 0.000 1.112 84 S CA -0.665 57.498 58.200 -0.062 0.000 1.043 84 S CB 1.757 64.919 63.200 -0.064 0.000 1.054 84 S HN 0.638 nan 8.310 nan 0.000 0.516 85 S N 0.928 116.607 115.700 -0.034 0.000 3.578 85 S HA -0.136 4.334 4.470 -0.000 0.000 0.449 85 S C -0.197 174.395 174.600 -0.014 0.000 0.853 85 S CA -0.145 58.041 58.200 -0.024 0.000 1.348 85 S CB -1.922 61.264 63.200 -0.025 0.000 0.907 85 S HN 0.680 nan 8.310 nan 0.000 0.627 86 L N 3.416 124.633 121.223 -0.010 0.000 2.371 86 L HA 0.531 4.871 4.340 -0.000 0.000 0.272 86 L C 1.153 178.029 176.870 0.010 0.000 1.124 86 L CA 0.110 54.952 54.840 0.005 0.000 0.816 86 L CB 1.265 43.327 42.059 0.005 0.000 1.129 86 L HN 0.676 nan 8.230 nan 0.000 0.448 87 T N -2.728 111.840 114.554 0.024 0.000 2.926 87 T HA 0.240 4.590 4.350 -0.000 0.000 0.289 87 T C 1.013 175.734 174.700 0.036 0.000 1.054 87 T CA -0.172 61.940 62.100 0.020 0.000 1.015 87 T CB 1.586 70.463 68.868 0.014 0.000 1.167 87 T HN 0.594 nan 8.240 nan 0.000 0.526 88 S N -0.289 115.426 115.700 0.024 0.000 2.400 88 S HA -0.202 4.268 4.470 -0.000 0.000 0.232 88 S C 1.682 176.313 174.600 0.052 0.000 1.025 88 S CA 1.436 59.655 58.200 0.032 0.000 0.993 88 S CB -0.817 62.389 63.200 0.009 0.000 0.808 88 S HN 0.851 nan 8.310 nan 0.000 0.478 89 E N 1.215 121.443 120.200 0.048 0.000 2.268 89 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 89 E C 0.730 177.390 176.600 0.100 0.000 0.995 89 E CA 1.094 57.529 56.400 0.059 0.000 0.836 89 E CB -0.125 29.598 29.700 0.038 0.000 0.763 89 E HN 0.536 nan 8.360 nan 0.000 0.491 90 D N 0.305 120.778 120.400 0.123 0.000 2.363 90 D HA -0.050 4.590 4.640 -0.000 0.000 0.220 90 D C -0.016 176.431 176.300 0.244 0.000 0.994 90 D CA 0.503 54.627 54.000 0.208 0.000 0.890 90 D CB 0.013 40.919 40.800 0.177 0.000 0.906 90 D HN 0.023 nan 8.370 nan 0.000 0.530 91 T N 1.667 116.320 114.554 0.165 0.000 2.754 91 T HA 0.400 4.750 4.350 -0.000 0.000 0.282 91 T C 0.270 175.047 174.700 0.129 0.000 0.923 91 T CA -0.013 62.184 62.100 0.161 0.000 1.164 91 T CB 0.494 69.437 68.868 0.125 0.000 0.873 91 T HN 0.128 nan 8.240 nan 0.000 0.537 92 A N 3.372 126.273 122.820 0.134 0.000 2.493 92 A HA 0.719 5.039 4.320 -0.000 0.000 0.300 92 A C -1.221 176.331 177.584 -0.053 0.000 1.152 92 A CA -0.755 51.261 52.037 -0.034 0.000 0.643 92 A CB 0.988 19.842 19.000 -0.244 0.000 1.316 92 A HN 0.490 nan 8.150 nan 0.000 0.469 93 V N 0.908 120.735 119.914 -0.146 0.000 2.394 93 V HA 0.482 4.602 4.120 -0.000 0.000 0.282 93 V C -1.309 174.593 176.094 -0.320 0.000 1.031 93 V CA -0.149 62.062 62.300 -0.147 0.000 0.881 93 V CB 0.605 32.362 31.823 -0.110 0.000 0.982 93 V HN 0.640 nan 8.190 nan 0.000 0.451 94 Y N 4.144 124.360 120.300 -0.139 0.000 2.341 94 Y HA 0.643 5.193 4.550 -0.000 0.000 0.337 94 Y C -0.420 175.470 175.900 -0.017 0.000 1.014 94 Y CA -0.631 57.490 58.100 0.036 0.000 1.111 94 Y CB 1.465 39.988 38.460 0.104 0.000 1.194 94 Y HN 0.531 nan 8.280 nan 0.000 0.462 95 Y N 1.497 122.096 120.300 0.499 0.000 2.409 95 Y HA 0.502 5.052 4.550 -0.000 0.000 0.343 95 Y C -0.073 175.815 175.900 -0.020 0.000 0.973 95 Y CA -1.417 56.876 58.100 0.321 0.000 1.064 95 Y CB 1.418 40.157 38.460 0.465 0.000 1.207 95 Y HN 0.730 nan 8.280 nan 0.000 0.452 96 c N 1.890 120.299 118.600 -0.318 0.000 2.350 96 c HA 0.953 5.523 4.570 -0.000 0.000 0.348 96 c C -0.359 173.449 174.090 -0.471 0.000 1.260 96 c CA -0.832 54.986 56.329 -0.851 0.000 1.966 96 c CB -0.268 41.487 42.510 -1.258 0.000 2.380 96 c HN 0.593 nan 8.230 nan 0.000 0.535 97 V N 4.054 123.650 119.914 -0.529 0.000 2.876 97 V HA 0.839 4.959 4.120 -0.000 0.000 0.312 97 V C -0.201 175.738 176.094 -0.258 0.000 1.085 97 V CA -0.619 61.321 62.300 -0.599 0.000 0.945 97 V CB 1.916 33.072 31.823 -1.113 0.000 1.017 97 V HN 1.132 nan 8.190 nan 0.000 0.428 98 R N 2.836 123.227 120.500 -0.182 0.000 2.739 98 R HA 0.738 5.078 4.340 -0.000 0.000 0.271 98 R C -3.211 173.069 176.300 -0.033 0.000 1.010 98 R CA -1.813 54.269 56.100 -0.030 0.000 0.897 98 R CB 2.149 32.423 30.300 -0.044 0.000 1.236 98 R HN 0.437 nan 8.270 nan 0.000 0.466 99 P HA 0.040 nan 4.420 nan 0.000 0.276 99 P C -0.283 176.978 177.300 -0.065 0.000 1.252 99 P CA -0.641 62.436 63.100 -0.038 0.000 0.802 99 P CB 1.001 32.714 31.700 0.021 0.000 1.035 100 L N 1.967 123.073 121.223 -0.195 0.000 2.051 100 L HA -0.005 4.335 4.340 -0.000 0.000 0.202 100 L C 1.828 178.536 176.870 -0.270 0.000 1.097 100 L CA 2.079 56.723 54.840 -0.327 0.000 0.762 100 L CB -1.367 40.306 42.059 -0.643 0.000 0.913 100 L HN 0.256 nan 8.230 nan 0.000 0.447 101 Y N -1.294 119.016 120.300 0.017 0.000 2.439 101 Y HA 0.246 4.796 4.550 -0.000 0.000 0.281 101 Y C 0.595 176.560 175.900 0.108 0.000 1.145 101 Y CA -0.419 57.713 58.100 0.054 0.000 1.252 101 Y CB -0.833 37.652 38.460 0.042 0.000 1.271 101 Y HN 0.141 nan 8.280 nan 0.000 0.516 102 D N 0.550 121.115 120.400 0.276 0.000 2.451 102 D HA -0.136 4.504 4.640 -0.000 0.000 0.254 102 D C 0.724 177.191 176.300 0.278 0.000 1.204 102 D CA 0.411 54.565 54.000 0.258 0.000 0.896 102 D CB 0.273 41.194 40.800 0.201 0.000 1.136 102 D HN 0.111 nan 8.370 nan 0.000 0.499 103 Y N 3.299 123.625 120.300 0.042 0.000 2.139 103 Y HA -0.279 4.271 4.550 -0.000 0.000 0.282 103 Y C 1.395 177.240 175.900 -0.092 0.000 1.179 103 Y CA 1.490 59.510 58.100 -0.133 0.000 1.161 103 Y CB -0.578 37.643 38.460 -0.399 0.000 0.970 103 Y HN 0.603 nan 8.280 nan 0.000 0.511 104 Y N -1.480 119.012 120.300 0.321 0.000 2.457 104 Y HA 0.442 4.992 4.550 -0.000 0.000 0.263 104 Y C 1.384 177.331 175.900 0.080 0.000 1.164 104 Y CA -0.193 58.038 58.100 0.217 0.000 1.274 104 Y CB -0.363 38.176 38.460 0.132 0.000 1.097 104 Y HN -0.046 nan 8.280 nan 0.000 0.523 105 A N 0.572 123.496 122.820 0.174 0.000 2.249 105 A HA 0.559 4.879 4.320 -0.000 0.000 0.281 105 A C 0.229 177.784 177.584 -0.049 0.000 1.127 105 A CA -0.265 51.802 52.037 0.050 0.000 0.833 105 A CB 0.334 19.362 19.000 0.047 0.000 1.140 105 A HN 0.172 nan 8.150 nan 0.000 0.502 106 M N 1.321 120.878 119.600 -0.072 0.000 2.389 106 M HA 0.211 4.691 4.480 -0.000 0.000 0.206 106 M C -1.049 175.265 176.300 0.024 0.000 0.976 106 M CA -0.184 55.037 55.300 -0.132 0.000 0.648 106 M CB 0.550 33.081 32.600 -0.114 0.000 1.474 106 M HN 0.731 nan 8.290 nan 0.000 0.398 107 D N 0.198 120.550 120.400 -0.080 0.000 2.431 107 D HA 0.092 4.732 4.640 -0.000 0.000 0.235 107 D C -0.190 176.042 176.300 -0.112 0.000 0.980 107 D CA 1.109 55.031 54.000 -0.130 0.000 0.912 107 D CB 0.602 41.180 40.800 -0.369 0.000 1.056 107 D HN 0.271 nan 8.370 nan 0.000 0.494 108 Y N -0.327 119.972 120.300 -0.002 0.000 2.330 108 Y HA 0.339 4.889 4.550 -0.000 0.000 0.336 108 Y C -0.443 175.455 175.900 -0.002 0.000 1.036 108 Y CA -0.899 57.219 58.100 0.031 0.000 1.125 108 Y CB 0.936 39.329 38.460 -0.112 0.000 1.194 108 Y HN -0.205 nan 8.280 nan 0.000 0.469 109 W N 1.132 122.497 121.300 0.109 0.000 2.819 109 W HA 0.665 5.325 4.660 -0.000 0.000 0.337 109 W C 0.361 176.940 176.519 0.100 0.000 1.077 109 W CA -1.331 56.050 57.345 0.060 0.000 1.226 109 W CB 1.471 30.913 29.460 -0.030 0.000 1.419 109 W HN 0.709 nan 8.180 nan 0.000 0.502 110 G N 1.456 110.444 108.800 0.313 0.000 2.651 110 G HA2 0.174 4.134 3.960 -0.000 0.000 0.260 110 G HA3 0.174 4.134 3.960 -0.000 0.000 0.260 110 G C 0.742 175.857 174.900 0.358 0.000 1.216 110 G CA -0.318 44.933 45.100 0.252 0.000 0.913 110 G HN 0.540 nan 8.290 nan 0.000 0.535 111 Q N -0.202 119.746 119.800 0.246 0.000 2.435 111 Q HA 0.204 4.544 4.340 -0.000 0.000 0.207 111 Q C 0.847 176.996 176.000 0.249 0.000 0.956 111 Q CA 1.035 56.981 55.803 0.238 0.000 0.917 111 Q CB -0.394 28.428 28.738 0.141 0.000 0.997 111 Q HN 1.860 nan 8.270 nan 0.000 0.497 112 G N 0.429 109.329 108.800 0.167 0.000 2.785 112 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 112 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 112 G C -0.892 173.970 174.900 -0.063 0.000 1.155 112 G CA -0.196 44.789 45.100 -0.192 0.000 0.760 112 G HN 0.194 nan 8.290 nan 0.000 0.624 113 T N 1.800 116.335 114.554 -0.032 0.000 2.772 113 T HA 0.593 4.943 4.350 -0.000 0.000 0.288 113 T C 0.572 175.313 174.700 0.067 0.000 0.994 113 T CA 0.264 62.395 62.100 0.052 0.000 0.951 113 T CB 1.509 70.442 68.868 0.108 0.000 0.933 113 T HN 1.072 nan 8.240 nan 0.000 0.447 114 S N 2.859 118.589 115.700 0.051 0.000 2.531 114 S HA 0.463 4.932 4.470 -0.000 0.000 0.279 114 S C -0.226 174.438 174.600 0.107 0.000 1.305 114 S CA -0.462 57.782 58.200 0.073 0.000 1.058 114 S CB 0.127 63.356 63.200 0.049 0.000 0.899 114 S HN 0.493 nan 8.310 nan 0.000 0.493 115 V N 4.986 124.997 119.914 0.163 0.000 2.577 115 V HA 0.497 4.617 4.120 -0.000 0.000 0.303 115 V C -0.374 175.818 176.094 0.163 0.000 1.042 115 V CA -0.701 61.693 62.300 0.157 0.000 0.872 115 V CB 2.196 34.133 31.823 0.191 0.000 0.998 115 V HN 0.939 nan 8.190 nan 0.000 0.423 116 T N 3.935 118.574 114.554 0.140 0.000 2.840 116 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 116 T C -0.493 174.305 174.700 0.164 0.000 0.991 116 T CA -0.457 61.743 62.100 0.168 0.000 0.964 116 T CB 1.659 70.648 68.868 0.201 0.000 0.954 116 T HN 0.335 nan 8.240 nan 0.000 0.438 117 V N 2.818 122.816 119.914 0.140 0.000 2.394 117 V HA 0.822 4.942 4.120 -0.000 0.000 0.282 117 V C 0.168 176.312 176.094 0.083 0.000 1.031 117 V CA -0.439 61.922 62.300 0.102 0.000 0.881 117 V CB 1.381 33.246 31.823 0.071 0.000 0.982 117 V HN 0.931 nan 8.190 nan 0.000 0.451 118 S N 2.444 118.178 115.700 0.057 0.000 2.542 118 S HA 0.339 4.809 4.470 -0.000 0.000 0.276 118 S C 0.545 175.062 174.600 -0.139 0.000 1.148 118 S CA -0.342 57.823 58.200 -0.059 0.000 0.886 118 S CB 2.232 65.382 63.200 -0.082 0.000 1.109 118 S HN 0.636 nan 8.310 nan 0.000 0.458 119 S N 1.801 117.388 115.700 -0.190 0.000 2.527 119 S HA 0.289 4.759 4.470 -0.000 0.000 0.222 119 S C 1.002 175.439 174.600 -0.273 0.000 0.985 119 S CA 0.442 58.537 58.200 -0.176 0.000 0.921 119 S CB -0.214 62.908 63.200 -0.129 0.000 0.772 119 S HN 0.935 nan 8.310 nan 0.000 0.529 120 A N 2.340 124.849 122.820 -0.518 0.000 2.492 120 A HA 0.308 4.628 4.320 -0.000 0.000 0.236 120 A C 0.490 177.784 177.584 -0.484 0.000 1.078 120 A CA 0.152 51.788 52.037 -0.669 0.000 0.773 120 A CB 0.280 18.509 19.000 -1.285 0.000 1.023 120 A HN 0.143 nan 8.150 nan 0.000 0.504 121 K N 0.335 120.598 120.400 -0.229 0.000 2.211 121 K HA 0.408 4.728 4.320 -0.000 0.000 0.237 121 K C -0.328 176.398 176.600 0.209 0.000 1.002 121 K CA -0.550 55.740 56.287 0.005 0.000 0.885 121 K CB 0.473 32.981 32.500 0.013 0.000 1.136 121 K HN 0.562 nan 8.250 nan 0.000 0.448 122 T N 2.541 117.251 114.554 0.260 0.000 3.121 122 T HA 0.104 4.454 4.350 -0.000 0.000 0.256 122 T C -0.267 174.584 174.700 0.251 0.000 0.942 122 T CA 0.266 62.553 62.100 0.312 0.000 1.158 122 T CB -0.660 68.329 68.868 0.202 0.000 0.963 122 T HN 0.310 nan 8.240 nan 0.000 0.660 123 T N 2.836 117.566 114.554 0.292 0.000 2.824 123 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 123 T C 0.524 175.350 174.700 0.211 0.000 0.995 123 T CA -0.806 61.415 62.100 0.202 0.000 1.009 123 T CB 1.522 70.477 68.868 0.144 0.000 0.955 123 T HN 0.583 nan 8.240 nan 0.000 0.452 124 A N 4.562 127.473 122.820 0.151 0.000 2.351 124 A HA 0.664 4.984 4.320 -0.000 0.000 0.257 124 A C -2.107 175.480 177.584 0.005 0.000 1.087 124 A CA -1.402 50.698 52.037 0.105 0.000 0.798 124 A CB -0.283 18.777 19.000 0.100 0.000 1.033 124 A HN 0.578 nan 8.150 nan 0.000 0.488 125 P HA 0.267 nan 4.420 nan 0.000 0.276 125 P C -0.667 176.559 177.300 -0.124 0.000 1.252 125 P CA -0.297 62.738 63.100 -0.109 0.000 0.802 125 P CB 0.979 32.496 31.700 -0.304 0.000 1.035 126 S N 0.297 115.898 115.700 -0.164 0.000 2.594 126 S HA 0.319 4.789 4.470 -0.000 0.000 0.322 126 S C -0.124 174.128 174.600 -0.580 0.000 1.085 126 S CA -0.603 57.384 58.200 -0.355 0.000 1.116 126 S CB 0.407 63.404 63.200 -0.338 0.000 0.979 126 S HN 0.152 nan 8.310 nan 0.000 0.465 127 V N 4.820 124.431 119.914 -0.505 0.000 2.461 127 V HA 0.369 4.489 4.120 -0.000 0.000 0.275 127 V C -1.099 174.719 176.094 -0.460 0.000 1.047 127 V CA -0.365 61.695 62.300 -0.400 0.000 0.955 127 V CB 0.078 31.757 31.823 -0.240 0.000 0.988 127 V HN 0.727 nan 8.190 nan 0.000 0.471 128 Y N 6.113 126.401 120.300 -0.020 0.000 2.326 128 Y HA 0.487 5.037 4.550 -0.000 0.000 0.329 128 Y C -2.223 173.678 175.900 0.002 0.000 0.973 128 Y CA -3.301 54.798 58.100 -0.001 0.000 1.162 128 Y CB 1.883 40.351 38.460 0.014 0.000 1.147 128 Y HN 0.456 nan 8.280 nan 0.000 0.456 129 P HA 0.292 nan 4.420 nan 0.000 0.279 129 P C -0.889 176.491 177.300 0.134 0.000 1.239 129 P CA -0.192 62.980 63.100 0.119 0.000 0.789 129 P CB 1.608 33.374 31.700 0.110 0.000 0.933 130 L N 2.212 123.513 121.223 0.131 0.000 2.377 130 L HA 0.590 4.930 4.340 -0.000 0.000 0.270 130 L C 0.353 177.258 176.870 0.060 0.000 0.991 130 L CA -0.713 54.185 54.840 0.098 0.000 0.851 130 L CB 1.552 43.668 42.059 0.095 0.000 1.218 130 L HN 0.370 nan 8.230 nan 0.000 0.420 131 A N 5.183 128.041 122.820 0.064 0.000 2.295 131 A HA 0.926 5.246 4.320 -0.000 0.000 0.318 131 A C -2.338 175.266 177.584 0.032 0.000 1.134 131 A CA -1.337 50.718 52.037 0.030 0.000 0.827 131 A CB 0.450 19.576 19.000 0.210 0.000 1.136 131 A HN 0.424 nan 8.150 nan 0.000 0.493 132 P HA 0.300 nan 4.420 nan 0.000 0.275 132 P C -0.333 177.016 177.300 0.082 0.000 1.266 132 P CA -0.281 62.837 63.100 0.029 0.000 0.793 132 P CB 0.348 32.056 31.700 0.012 0.000 1.074 133 V N 0.390 120.339 119.914 0.059 0.000 2.924 133 V HA 0.011 4.131 4.120 -0.000 0.000 0.305 133 V C 1.305 177.442 176.094 0.072 0.000 1.073 133 V CA -0.358 61.976 62.300 0.058 0.000 1.098 133 V CB 0.193 32.038 31.823 0.037 0.000 1.000 133 V HN 0.757 nan 8.190 nan 0.000 0.484 141 S N 0.150 115.863 115.700 0.022 0.000 2.541 141 S HA 0.823 5.293 4.470 -0.000 0.000 0.271 141 S C -1.683 172.925 174.600 0.013 0.000 1.133 141 S CA -0.249 57.960 58.200 0.016 0.000 0.876 141 S CB 2.223 65.422 63.200 -0.002 0.000 1.105 141 S HN 1.015 nan 8.310 nan 0.000 0.470 142 V N 1.902 121.817 119.914 0.001 0.000 2.876 142 V HA 0.735 4.855 4.120 -0.000 0.000 0.312 142 V C -0.878 175.143 176.094 -0.122 0.000 1.085 142 V CA -0.197 62.087 62.300 -0.026 0.000 0.945 142 V CB 2.362 34.211 31.823 0.044 0.000 1.017 142 V HN 0.931 nan 8.190 nan 0.000 0.428 143 T N 7.278 121.746 114.554 -0.143 0.000 2.795 143 T HA 0.642 4.992 4.350 -0.000 0.000 0.282 143 T C -0.453 174.079 174.700 -0.281 0.000 0.980 143 T CA -0.168 61.819 62.100 -0.187 0.000 1.012 143 T CB 0.865 69.674 68.868 -0.099 0.000 0.936 143 T HN 0.514 nan 8.240 nan 0.000 0.457 144 L N 1.912 122.917 121.223 -0.365 0.000 2.330 144 L HA 0.874 5.214 4.340 -0.000 0.000 0.271 144 L C 0.686 177.486 176.870 -0.116 0.000 1.013 144 L CA -0.984 53.644 54.840 -0.353 0.000 0.816 144 L CB 1.883 43.630 42.059 -0.521 0.000 1.287 144 L HN 0.748 nan 8.230 nan 0.000 0.435 145 G N -0.362 108.508 108.800 0.118 0.000 2.605 145 G HA2 0.617 4.577 3.960 -0.000 0.000 0.296 145 G HA3 0.617 4.577 3.960 -0.000 0.000 0.296 145 G C -2.021 173.119 174.900 0.401 0.000 1.304 145 G CA -0.405 44.870 45.100 0.292 0.000 0.941 145 G HN 0.657 nan 8.290 nan 0.000 0.475 146 c N 0.577 119.370 118.600 0.322 0.000 2.880 146 c HA 0.788 5.358 4.570 -0.000 0.000 0.320 146 c C -1.542 172.615 174.090 0.112 0.000 1.176 146 c CA -0.656 55.739 56.329 0.110 0.000 1.390 146 c CB 0.869 43.269 42.510 -0.184 0.000 1.846 146 c HN 0.842 nan 8.230 nan 0.000 0.478 147 L N 5.673 126.950 121.223 0.091 0.000 2.409 147 L HA 0.826 5.166 4.340 -0.000 0.000 0.272 147 L C -1.115 175.791 176.870 0.059 0.000 0.980 147 L CA -0.148 54.764 54.840 0.120 0.000 0.826 147 L CB 2.040 44.214 42.059 0.191 0.000 1.268 147 L HN 0.503 nan 8.230 nan 0.000 0.407 148 V N 5.420 125.364 119.914 0.049 0.000 2.349 148 V HA 0.523 4.643 4.120 -0.000 0.000 0.284 148 V C -0.101 176.079 176.094 0.144 0.000 1.014 148 V CA -0.711 61.580 62.300 -0.015 0.000 0.826 148 V CB 1.192 32.930 31.823 -0.141 0.000 1.009 148 V HN 0.679 nan 8.190 nan 0.000 0.431 149 K N 2.378 122.853 120.400 0.125 0.000 2.208 149 K HA 0.666 4.986 4.320 -0.000 0.000 0.247 149 K C 0.736 177.454 176.600 0.196 0.000 0.953 149 K CA -0.252 56.152 56.287 0.196 0.000 0.837 149 K CB 1.962 34.583 32.500 0.202 0.000 1.131 149 K HN 0.948 nan 8.250 nan 0.000 0.431 150 G N 2.568 111.465 108.800 0.161 0.000 2.370 150 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.295 150 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.295 150 G C -0.745 174.248 174.900 0.155 0.000 1.045 150 G CA 0.775 45.936 45.100 0.100 0.000 1.199 150 G HN 0.602 nan 8.290 nan 0.000 0.513 151 Y N -1.627 118.705 120.300 0.053 0.000 2.536 151 Y HA 0.873 5.423 4.550 -0.000 0.000 0.347 151 Y C -0.654 175.396 175.900 0.249 0.000 1.000 151 Y CA -2.869 55.235 58.100 0.007 0.000 1.051 151 Y CB 1.708 40.014 38.460 -0.256 0.000 1.259 151 Y HN 0.547 nan 8.280 nan 0.000 0.468 152 F N 3.968 124.012 119.950 0.156 0.000 2.654 152 F HA 0.625 5.152 4.527 -0.000 0.000 0.314 152 F C -3.037 172.959 175.800 0.327 0.000 1.116 152 F CA -1.924 56.208 58.000 0.221 0.000 1.017 152 F CB 2.289 41.347 39.000 0.097 0.000 1.285 152 F HN 0.441 nan 8.300 nan 0.000 0.448 153 P HA 0.274 nan 4.420 nan 0.000 0.297 153 P C -1.003 176.281 177.300 -0.027 0.000 1.307 153 P CA -0.249 62.447 63.100 -0.674 0.000 0.773 153 P CB 1.148 32.383 31.700 -0.774 0.000 1.265 154 E N -0.135 119.958 120.200 -0.179 0.000 2.345 154 E HA 0.286 4.636 4.350 -0.000 0.000 0.259 154 E C -1.703 174.869 176.600 -0.046 0.000 1.117 154 E CA -1.238 55.110 56.400 -0.086 0.000 0.913 154 E CB -0.043 29.453 29.700 -0.340 0.000 1.057 154 E HN 0.455 nan 8.360 nan 0.000 0.432 155 P HA 0.312 nan 4.420 nan 0.000 0.304 155 P C -1.163 176.176 177.300 0.066 0.000 1.310 155 P CA -0.544 62.564 63.100 0.013 0.000 0.796 155 P CB 0.855 32.542 31.700 -0.023 0.000 1.297 156 V N -4.801 115.110 119.914 -0.006 0.000 2.962 156 V HA 0.746 4.866 4.120 -0.000 0.000 0.313 156 V C -0.749 175.301 176.094 -0.073 0.000 1.099 156 V CA -0.552 61.705 62.300 -0.072 0.000 0.971 156 V CB 1.509 33.153 31.823 -0.299 0.000 1.028 156 V HN 0.510 nan 8.190 nan 0.000 0.430 157 T N 4.763 119.271 114.554 -0.077 0.000 2.772 157 T HA 0.605 4.955 4.350 -0.000 0.000 0.288 157 T C -0.564 174.079 174.700 -0.095 0.000 0.994 157 T CA -0.067 61.993 62.100 -0.067 0.000 0.951 157 T CB 0.950 69.787 68.868 -0.052 0.000 0.933 157 T HN 0.880 nan 8.240 nan 0.000 0.447 158 L N 4.768 125.938 121.223 -0.089 0.000 2.305 158 L HA 0.753 5.093 4.340 -0.000 0.000 0.284 158 L C -0.059 176.752 176.870 -0.099 0.000 1.013 158 L CA -0.175 54.586 54.840 -0.132 0.000 0.819 158 L CB 1.044 43.031 42.059 -0.121 0.000 1.227 158 L HN 0.779 nan 8.230 nan 0.000 0.417 159 T N -0.425 114.037 114.554 -0.153 0.000 2.906 159 T HA 0.559 4.909 4.350 -0.000 0.000 0.295 159 T C -1.313 173.285 174.700 -0.170 0.000 1.075 159 T CA -0.625 61.440 62.100 -0.058 0.000 1.005 159 T CB 1.119 69.981 68.868 -0.011 0.000 1.136 159 T HN 0.507 nan 8.240 nan 0.000 0.498 160 W N 1.363 122.650 121.300 -0.021 0.000 2.475 160 W HA 0.544 5.204 4.660 -0.000 0.000 0.317 160 W C 0.181 176.697 176.519 -0.005 0.000 1.046 160 W CA -0.407 56.930 57.345 -0.013 0.000 1.215 160 W CB 0.619 30.068 29.460 -0.019 0.000 1.335 160 W HN 0.809 nan 8.180 nan 0.000 0.471 161 N N 2.076 120.882 118.700 0.177 0.000 2.727 161 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 161 N C 0.123 175.674 175.510 0.067 0.000 1.048 161 N CA 1.647 54.764 53.050 0.111 0.000 0.714 161 N CB -1.710 36.854 38.487 0.129 0.000 0.959 161 N HN 0.554 nan 8.380 nan 0.000 0.544 162 S N -3.135 112.586 115.700 0.035 0.000 3.672 162 S HA -0.116 4.354 4.470 -0.000 0.000 0.319 162 S C 1.254 175.869 174.600 0.024 0.000 1.151 162 S CA 1.696 59.904 58.200 0.013 0.000 0.911 162 S CB -1.608 61.598 63.200 0.010 0.000 0.939 162 S HN 1.720 nan 8.310 nan 0.000 0.524 163 G N -0.894 107.934 108.800 0.047 0.000 2.176 163 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.232 163 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.232 163 G C 0.823 175.752 174.900 0.050 0.000 0.986 163 G CA 0.700 45.828 45.100 0.046 0.000 0.643 163 G HN 0.777 nan 8.290 nan 0.000 0.522 164 S N -0.632 115.104 115.700 0.060 0.000 2.344 164 S HA 0.080 4.550 4.470 -0.000 0.000 0.217 164 S C 1.038 175.665 174.600 0.045 0.000 1.033 164 S CA 1.117 59.346 58.200 0.049 0.000 1.017 164 S CB -0.052 63.181 63.200 0.054 0.000 0.941 164 S HN 0.566 nan 8.310 nan 0.000 0.430 165 L N 2.335 123.599 121.223 0.068 0.000 2.342 165 L HA 0.262 4.602 4.340 -0.000 0.000 0.285 165 L C 0.857 177.740 176.870 0.022 0.000 1.095 165 L CA 0.066 54.924 54.840 0.029 0.000 0.843 165 L CB 0.683 42.751 42.059 0.014 0.000 1.201 165 L HN 0.271 nan 8.230 nan 0.000 0.445 166 S N 0.498 116.189 115.700 -0.015 0.000 2.830 166 S HA 0.153 4.623 4.470 -0.000 0.000 0.249 166 S C 0.832 175.382 174.600 -0.084 0.000 1.084 166 S CA 0.105 58.288 58.200 -0.030 0.000 0.852 166 S CB -0.128 63.063 63.200 -0.015 0.000 0.802 166 S HN 0.498 nan 8.310 nan 0.000 0.481 167 S N 1.512 117.164 115.700 -0.079 0.000 2.481 167 S HA 0.468 4.938 4.470 -0.000 0.000 0.282 167 S C 0.962 175.482 174.600 -0.134 0.000 1.243 167 S CA 0.691 58.831 58.200 -0.099 0.000 1.078 167 S CB -0.483 62.677 63.200 -0.066 0.000 0.916 167 S HN 1.659 nan 8.310 nan 0.000 0.495 168 G N 3.142 111.828 108.800 -0.189 0.000 2.164 168 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.212 168 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.212 168 G C -0.352 174.373 174.900 -0.293 0.000 1.031 168 G CA -0.113 44.858 45.100 -0.216 0.000 0.730 168 G HN 0.989 nan 8.290 nan 0.000 0.501 169 V N 2.193 121.883 119.914 -0.373 0.000 2.409 169 V HA 0.426 4.546 4.120 -0.000 0.000 0.290 169 V C -0.293 175.568 176.094 -0.387 0.000 1.017 169 V CA -1.102 61.005 62.300 -0.321 0.000 0.841 169 V CB 1.510 33.217 31.823 -0.194 0.000 1.003 169 V HN 0.385 nan 8.190 nan 0.000 0.426 170 H N 2.721 121.696 119.070 -0.158 0.000 2.641 170 H HA 0.374 4.930 4.556 -0.000 0.000 0.295 170 H C -0.091 175.008 175.328 -0.382 0.000 1.070 170 H CA -0.238 55.630 56.048 -0.300 0.000 1.257 170 H CB 1.529 31.063 29.762 -0.379 0.000 1.393 170 H HN 0.471 nan 8.280 nan 0.000 0.464 171 T N 4.831 119.263 114.554 -0.202 0.000 2.799 171 T HA 0.284 4.634 4.350 -0.000 0.000 0.286 171 T C 0.201 174.773 174.700 -0.212 0.000 0.973 171 T CA -0.413 61.629 62.100 -0.097 0.000 1.035 171 T CB 0.299 69.183 68.868 0.026 0.000 0.932 171 T HN 0.198 nan 8.240 nan 0.000 0.469 172 F N 3.317 123.332 119.950 0.108 0.000 2.397 172 F HA 0.444 4.971 4.527 -0.000 0.000 0.331 172 F C -1.730 174.118 175.800 0.081 0.000 1.090 172 F CA -2.538 55.517 58.000 0.091 0.000 1.065 172 F CB 0.311 39.363 39.000 0.088 0.000 1.184 172 F HN 0.338 nan 8.300 nan 0.000 0.499 173 P HA 0.170 nan 4.420 nan 0.000 0.269 173 P C -0.861 176.551 177.300 0.187 0.000 1.209 173 P CA -0.331 62.871 63.100 0.170 0.000 0.776 173 P CB 0.470 32.254 31.700 0.140 0.000 0.876 174 A N 2.546 125.459 122.820 0.155 0.000 2.445 174 A HA 0.405 4.725 4.320 -0.000 0.000 0.242 174 A C -0.174 177.544 177.584 0.223 0.000 1.075 174 A CA 0.047 52.201 52.037 0.195 0.000 0.777 174 A CB -0.011 19.052 19.000 0.105 0.000 1.013 174 A HN 0.377 nan 8.150 nan 0.000 0.493 175 V N 2.515 122.581 119.914 0.254 0.000 2.735 175 V HA 0.356 4.476 4.120 -0.000 0.000 0.310 175 V C -0.416 175.779 176.094 0.168 0.000 1.061 175 V CA -0.713 61.709 62.300 0.202 0.000 0.913 175 V CB 1.647 33.538 31.823 0.113 0.000 1.005 175 V HN 0.850 nan 8.190 nan 0.000 0.428 176 L N 3.541 124.796 121.223 0.053 0.000 2.319 176 L HA 0.509 4.849 4.340 -0.000 0.000 0.280 176 L C -0.043 176.758 176.870 -0.114 0.000 1.099 176 L CA 0.392 55.124 54.840 -0.181 0.000 0.828 176 L CB 0.997 42.921 42.059 -0.225 0.000 1.150 176 L HN 0.825 nan 8.230 nan 0.000 0.442 177 Q N 3.807 123.522 119.800 -0.141 0.000 2.523 177 Q HA 0.386 4.726 4.340 -0.000 0.000 0.251 177 Q C -0.188 175.745 176.000 -0.110 0.000 1.033 177 Q CA 0.146 55.897 55.803 -0.087 0.000 0.746 177 Q CB 0.509 29.221 28.738 -0.043 0.000 1.189 177 Q HN 0.765 nan 8.270 nan 0.000 0.508 178 S N 3.064 118.700 115.700 -0.108 0.000 3.477 178 S HA -0.196 4.274 4.470 -0.000 0.000 0.426 178 S C -0.344 174.163 174.600 -0.154 0.000 0.874 178 S CA 0.729 58.863 58.200 -0.109 0.000 1.341 178 S CB -1.838 61.315 63.200 -0.077 0.000 0.917 178 S HN 0.873 nan 8.310 nan 0.000 0.607 179 D N -0.976 119.301 120.400 -0.204 0.000 3.059 179 D HA -0.180 4.460 4.640 -0.000 0.000 0.220 179 D C -0.042 176.057 176.300 -0.334 0.000 1.169 179 D CA 1.813 55.642 54.000 -0.284 0.000 0.902 179 D CB -1.481 39.157 40.800 -0.271 0.000 1.116 179 D HN 0.917 nan 8.370 nan 0.000 0.417 180 L N -0.532 120.512 121.223 -0.298 0.000 2.482 180 L HA 0.412 4.752 4.340 -0.000 0.000 0.263 180 L C -0.452 176.221 176.870 -0.329 0.000 0.957 180 L CA -1.097 53.598 54.840 -0.243 0.000 0.836 180 L CB 1.521 43.507 42.059 -0.121 0.000 1.324 180 L HN -0.230 nan 8.230 nan 0.000 0.406 181 Y N 0.509 120.607 120.300 -0.337 0.000 2.301 181 Y HA 0.488 5.038 4.550 -0.000 0.000 0.325 181 Y C 0.544 176.230 175.900 -0.357 0.000 1.203 181 Y CA -0.084 57.721 58.100 -0.491 0.000 1.255 181 Y CB 1.757 39.650 38.460 -0.944 0.000 1.232 181 Y HN 0.366 nan 8.280 nan 0.000 0.501 182 T N 4.486 119.115 114.554 0.124 0.000 2.848 182 T HA 0.598 4.948 4.350 -0.000 0.000 0.285 182 T C -1.422 173.457 174.700 0.300 0.000 0.995 182 T CA -0.672 61.569 62.100 0.236 0.000 0.970 182 T CB 0.977 69.926 68.868 0.134 0.000 0.976 182 T HN 0.543 nan 8.240 nan 0.000 0.441 183 L N 2.680 124.100 121.223 0.328 0.000 2.393 183 L HA 0.893 5.233 4.340 -0.000 0.000 0.260 183 L C -0.800 176.181 176.870 0.185 0.000 1.002 183 L CA -0.394 54.599 54.840 0.254 0.000 0.818 183 L CB 2.017 44.221 42.059 0.241 0.000 1.369 183 L HN 0.806 nan 8.230 nan 0.000 0.412 184 S N 1.553 117.387 115.700 0.223 0.000 2.627 184 S HA 0.857 5.327 4.470 -0.000 0.000 0.283 184 S C -0.930 173.919 174.600 0.415 0.000 1.127 184 S CA -0.661 57.688 58.200 0.247 0.000 0.863 184 S CB 1.774 65.062 63.200 0.146 0.000 1.121 184 S HN 0.773 nan 8.310 nan 0.000 0.479 185 S N 0.353 116.300 115.700 0.411 0.000 2.537 185 S HA 0.801 5.271 4.470 -0.000 0.000 0.270 185 S C -1.438 173.468 174.600 0.509 0.000 1.142 185 S CA -0.310 58.178 58.200 0.479 0.000 0.870 185 S CB 1.375 64.847 63.200 0.453 0.000 1.112 185 S HN 1.693 nan 8.310 nan 0.000 0.466 186 S N 1.870 117.795 115.700 0.376 0.000 2.547 186 S HA 0.800 5.270 4.470 -0.000 0.000 0.281 186 S C -1.191 173.335 174.600 -0.124 0.000 1.118 186 S CA -0.726 57.574 58.200 0.166 0.000 0.947 186 S CB 1.373 64.705 63.200 0.219 0.000 1.053 186 S HN 1.145 nan 8.310 nan 0.000 0.482 187 V N 2.292 121.927 119.914 -0.466 0.000 2.656 187 V HA 0.747 4.867 4.120 -0.000 0.000 0.307 187 V C -0.914 174.927 176.094 -0.422 0.000 1.051 187 V CA -0.081 61.842 62.300 -0.628 0.000 0.893 187 V CB 2.214 33.260 31.823 -1.295 0.000 0.999 187 V HN 1.107 nan 8.190 nan 0.000 0.426 188 T N 6.439 120.829 114.554 -0.274 0.000 2.770 188 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 188 T C -0.473 174.132 174.700 -0.158 0.000 0.988 188 T CA -0.291 61.700 62.100 -0.181 0.000 0.957 188 T CB 1.198 70.011 68.868 -0.091 0.000 0.930 188 T HN 0.984 nan 8.240 nan 0.000 0.443 189 V N 0.691 120.527 119.914 -0.132 0.000 3.074 189 V HA 0.844 4.964 4.120 -0.000 0.000 0.314 189 V C 0.443 176.528 176.094 -0.014 0.000 1.117 189 V CA -1.347 60.913 62.300 -0.067 0.000 1.014 189 V CB 1.318 33.111 31.823 -0.050 0.000 1.057 189 V HN 0.875 nan 8.190 nan 0.000 0.438 190 T N -0.701 113.860 114.554 0.011 0.000 2.856 190 T HA 0.180 4.530 4.350 -0.000 0.000 0.306 190 T C 1.133 175.875 174.700 0.070 0.000 1.062 190 T CA 0.468 62.586 62.100 0.030 0.000 1.083 190 T CB 0.826 69.709 68.868 0.024 0.000 0.984 190 T HN 0.808 nan 8.240 nan 0.000 0.542 191 S N 0.912 116.654 115.700 0.070 0.000 2.447 191 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 191 S C 2.315 176.965 174.600 0.084 0.000 1.006 191 S CA 1.017 59.276 58.200 0.098 0.000 0.957 191 S CB -0.557 62.687 63.200 0.072 0.000 0.773 191 S HN 0.932 nan 8.310 nan 0.000 0.507 192 S N 0.939 116.673 115.700 0.058 0.000 2.461 192 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 192 S C 1.728 176.359 174.600 0.052 0.000 1.005 192 S CA 1.026 59.250 58.200 0.040 0.000 0.942 192 S CB -0.703 62.513 63.200 0.027 0.000 0.776 192 S HN 0.451 nan 8.310 nan 0.000 0.514 193 T N -0.204 114.400 114.554 0.083 0.000 2.851 193 T HA 0.063 4.413 4.350 -0.000 0.000 0.262 193 T C -0.006 174.801 174.700 0.178 0.000 1.043 193 T CA 0.756 62.920 62.100 0.107 0.000 1.140 193 T CB -0.171 68.758 68.868 0.103 0.000 0.872 193 T HN 0.669 nan 8.240 nan 0.000 0.446 194 W N 2.943 124.242 121.300 -0.001 0.000 2.883 194 W HA 0.454 5.114 4.660 -0.000 0.000 0.335 194 W C -2.807 173.716 176.519 0.008 0.000 1.083 194 W CA -2.320 55.029 57.345 0.007 0.000 1.233 194 W CB 1.758 31.221 29.460 0.004 0.000 1.412 194 W HN -0.210 nan 8.180 nan 0.000 0.490 195 P HA 0.175 nan 4.420 nan 0.000 0.219 195 P C -0.278 176.732 177.300 -0.484 0.000 1.847 195 P CA -0.125 62.266 63.100 -1.181 0.000 1.110 195 P CB 0.493 31.241 31.700 -1.587 0.000 1.839 196 S N 0.527 116.082 115.700 -0.241 0.000 2.900 196 S HA 0.261 4.731 4.470 -0.000 0.000 0.253 196 S C 0.216 174.786 174.600 -0.050 0.000 1.029 196 S CA -0.387 57.739 58.200 -0.123 0.000 1.096 196 S CB 0.051 63.208 63.200 -0.071 0.000 1.067 196 S HN 0.277 nan 8.310 nan 0.000 0.610 197 Q N 1.521 121.310 119.800 -0.019 0.000 2.345 197 Q HA 0.449 4.789 4.340 -0.000 0.000 0.275 197 Q C -1.310 174.751 176.000 0.101 0.000 1.063 197 Q CA -0.606 55.228 55.803 0.051 0.000 0.819 197 Q CB 2.300 31.091 28.738 0.089 0.000 1.356 197 Q HN 0.418 nan 8.270 nan 0.000 0.418 198 S N 2.094 117.848 115.700 0.091 0.000 2.423 198 S HA 0.369 4.839 4.470 -0.000 0.000 0.302 198 S C 0.020 174.720 174.600 0.166 0.000 1.143 198 S CA -0.348 57.923 58.200 0.119 0.000 1.080 198 S CB -0.415 62.831 63.200 0.078 0.000 1.081 198 S HN 0.441 nan 8.310 nan 0.000 0.522 199 I N 3.692 124.413 120.570 0.251 0.000 2.330 199 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 199 I C -0.124 176.148 176.117 0.259 0.000 1.001 199 I CA -0.352 61.113 61.300 0.275 0.000 1.193 199 I CB 1.452 39.650 38.000 0.331 0.000 1.345 199 I HN 0.493 nan 8.210 nan 0.000 0.461 200 T N 4.898 119.569 114.554 0.196 0.000 2.792 200 T HA 0.148 4.498 4.350 -0.000 0.000 0.280 200 T C -0.428 174.258 174.700 -0.023 0.000 0.990 200 T CA -0.352 61.803 62.100 0.091 0.000 0.960 200 T CB 1.370 70.266 68.868 0.047 0.000 0.939 200 T HN 0.655 nan 8.240 nan 0.000 0.439 201 c N 4.708 123.174 118.600 -0.224 0.000 2.566 201 c HA 0.340 4.910 4.570 -0.000 0.000 0.393 201 c C 0.319 174.184 174.090 -0.375 0.000 1.309 201 c CA -0.527 55.426 56.329 -0.627 0.000 1.801 201 c CB -1.815 40.206 42.510 -0.814 0.000 2.493 201 c HN 0.882 nan 8.230 nan 0.000 0.575 202 N N 4.121 122.607 118.700 -0.357 0.000 2.546 202 N HA 0.477 5.217 4.740 -0.000 0.000 0.238 202 N C -1.023 174.357 175.510 -0.216 0.000 0.984 202 N CA -0.387 52.535 53.050 -0.212 0.000 0.935 202 N CB 1.527 39.936 38.487 -0.130 0.000 1.122 202 N HN 0.526 nan 8.380 nan 0.000 0.510 203 V N 1.344 121.141 119.914 -0.195 0.000 2.472 203 V HA 0.836 4.956 4.120 -0.000 0.000 0.290 203 V C -0.056 175.962 176.094 -0.127 0.000 1.037 203 V CA -0.750 61.441 62.300 -0.183 0.000 0.908 203 V CB 1.314 33.010 31.823 -0.211 0.000 0.985 203 V HN 0.662 nan 8.190 nan 0.000 0.454 204 A N 2.988 125.745 122.820 -0.105 0.000 2.398 204 A HA 0.660 4.980 4.320 -0.000 0.000 0.301 204 A C -0.876 176.701 177.584 -0.010 0.000 1.041 204 A CA -0.507 51.497 52.037 -0.056 0.000 0.711 204 A CB 1.085 20.052 19.000 -0.054 0.000 1.240 204 A HN 0.978 nan 8.150 nan 0.000 0.420 205 H N 4.470 123.476 119.070 -0.108 0.000 2.786 205 H HA 0.295 4.851 4.556 -0.000 0.000 0.284 205 H C -2.219 173.077 175.328 -0.054 0.000 1.104 205 H CA -1.951 54.039 56.048 -0.096 0.000 1.339 205 H CB 1.645 31.352 29.762 -0.093 0.000 1.427 205 H HN 0.368 nan 8.280 nan 0.000 0.497 206 P HA -0.146 nan 4.420 nan 0.000 0.218 206 P C 1.343 178.462 177.300 -0.301 0.000 1.146 206 P CA 1.430 64.403 63.100 -0.213 0.000 0.813 206 P CB 0.233 31.846 31.700 -0.147 0.000 0.778 207 A N 0.165 122.633 122.820 -0.587 0.000 1.865 207 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 207 A C 2.105 179.547 177.584 -0.237 0.000 1.191 207 A CA 2.456 54.232 52.037 -0.434 0.000 0.623 207 A CB -1.326 17.352 19.000 -0.536 0.000 0.826 207 A HN 0.359 nan 8.150 nan 0.000 0.444 208 S N -2.169 113.398 115.700 -0.221 0.000 2.575 208 S HA 0.339 4.809 4.470 -0.000 0.000 0.237 208 S C 0.498 175.084 174.600 -0.023 0.000 0.975 208 S CA 0.701 58.885 58.200 -0.025 0.000 0.960 208 S CB -0.122 63.141 63.200 0.106 0.000 0.822 208 S HN 0.826 nan 8.310 nan 0.000 0.472 209 S N 0.455 116.113 115.700 -0.069 0.000 3.521 209 S HA -0.167 4.303 4.470 -0.000 0.000 0.328 209 S C 0.300 174.890 174.600 -0.016 0.000 1.165 209 S CA 1.234 59.408 58.200 -0.044 0.000 0.941 209 S CB -2.441 60.741 63.200 -0.031 0.000 0.951 209 S HN 0.868 nan 8.310 nan 0.000 0.539 210 T N 0.710 115.269 114.554 0.008 0.000 2.875 210 T HA 0.550 4.900 4.350 -0.000 0.000 0.284 210 T C 0.002 174.703 174.700 0.002 0.000 0.995 210 T CA -0.400 61.710 62.100 0.018 0.000 1.060 210 T CB 0.608 69.504 68.868 0.047 0.000 0.967 210 T HN 0.294 nan 8.240 nan 0.000 0.476 211 K N 3.567 123.957 120.400 -0.016 0.000 3.309 211 K HA 0.338 4.658 4.320 -0.000 0.000 0.187 211 K C -0.899 175.675 176.600 -0.044 0.000 1.085 211 K CA -0.405 55.862 56.287 -0.033 0.000 0.867 211 K CB 1.122 33.604 32.500 -0.031 0.000 0.846 211 K HN 0.344 nan 8.250 nan 0.000 0.522 212 V N 2.970 122.853 119.914 -0.053 0.000 2.508 212 V HA 0.078 4.198 4.120 -0.000 0.000 0.281 212 V C 0.154 176.196 176.094 -0.087 0.000 1.041 212 V CA -0.138 62.125 62.300 -0.063 0.000 1.016 212 V CB 0.454 32.236 31.823 -0.068 0.000 0.984 212 V HN 0.491 nan 8.190 nan 0.000 0.478 213 D N 4.874 125.229 120.400 -0.075 0.000 2.490 213 D HA 0.534 5.174 4.640 -0.000 0.000 0.232 213 D C -1.017 175.243 176.300 -0.067 0.000 1.053 213 D CA -0.950 52.995 54.000 -0.091 0.000 0.914 213 D CB 2.528 43.279 40.800 -0.082 0.000 1.431 213 D HN 0.189 nan 8.370 nan 0.000 0.483 214 K N 0.827 121.181 120.400 -0.076 0.000 2.378 214 K HA 0.312 4.632 4.320 -0.000 0.000 0.252 214 K C -0.596 176.005 176.600 0.001 0.000 0.931 214 K CA -0.738 55.530 56.287 -0.031 0.000 0.794 214 K CB 3.021 35.503 32.500 -0.030 0.000 1.181 214 K HN 0.407 nan 8.250 nan 0.000 0.425 215 K N 3.442 123.867 120.400 0.042 0.000 2.276 215 K HA 0.273 4.593 4.320 -0.000 0.000 0.285 215 K C -0.038 176.640 176.600 0.130 0.000 1.062 215 K CA -0.556 55.782 56.287 0.086 0.000 0.918 215 K CB 0.580 33.126 32.500 0.078 0.000 1.055 215 K HN 0.440 nan 8.250 nan 0.000 0.477 216 I N 5.232 125.919 120.570 0.195 0.000 2.436 216 I HA 0.048 4.218 4.170 -0.000 0.000 0.289 216 I C 0.322 176.636 176.117 0.330 0.000 1.083 216 I CA 0.167 61.622 61.300 0.259 0.000 1.372 216 I CB 0.581 38.762 38.000 0.302 0.000 1.408 216 I HN 0.559 nan 8.210 nan 0.000 0.516 217 E N 8.441 128.800 120.200 0.264 0.000 2.191 217 E HA 0.470 4.820 4.350 -0.000 0.000 0.274 217 E C -2.242 174.533 176.600 0.292 0.000 0.948 217 E CA -1.959 54.577 56.400 0.227 0.000 0.802 217 E CB 1.224 31.004 29.700 0.133 0.000 1.137 217 E HN 0.329 nan 8.360 nan 0.000 0.397 218 P HA 0.225 nan 4.420 nan 0.000 0.280 218 P C -0.134 177.248 177.300 0.137 0.000 1.244 218 P CA -0.250 62.985 63.100 0.225 0.000 0.784 218 P CB 1.206 32.892 31.700 -0.023 0.000 0.913 219 R N 0.000 120.588 120.500 0.147 0.000 2.786 219 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 219 R CA 0.000 56.156 56.100 0.093 0.000 0.921 219 R CB 0.000 30.353 30.300 0.088 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535