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 2e2m_1_D DATA FIRST_RESID 6 DATA SEQUENCE PLIGERFPEM EVTTDHGVIK LPDHYVSQGK WFVLFSHPAD FTPVXTTEFV DATA SEQUENCE SFARRYEDFQ RLGVDLIGLS VDSVFSHIKW KEWIERHIGV RIPFPIIADP DATA SEQUENCE QGTVARRLGL LXXXXATHTV RGVFIVDARG VIRTMLYYPM ELGRLVDEIL DATA SEQUENCE RIVKALKLGD SLKRAVPADW PNNEIIGEGL IVPPPTTEDQ ARARMESGQY DATA SEQUENCE RSLDWWFCWD TPASRDDVEE ARRYLRRAAE KPAKLLY 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.372 177.300 0.121 0.000 1.155 6 P CA 0.000 63.133 63.100 0.056 0.000 0.800 6 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 7 L N -0.446 120.831 121.223 0.091 0.000 2.303 7 L HA 0.599 4.939 4.340 -0.000 0.000 0.256 7 L C -0.287 176.641 176.870 0.097 0.000 1.034 7 L CA -1.252 53.648 54.840 0.100 0.000 0.832 7 L CB 1.427 43.523 42.059 0.062 0.000 1.403 7 L HN 0.309 nan 8.230 nan 0.000 0.419 8 I N 0.921 121.544 120.570 0.089 0.000 2.556 8 I HA 0.238 4.408 4.170 -0.000 0.000 0.284 8 I C 1.169 177.313 176.117 0.045 0.000 1.114 8 I CA 1.102 62.444 61.300 0.071 0.000 1.418 8 I CB 0.568 38.605 38.000 0.062 0.000 1.394 8 I HN 0.931 nan 8.210 nan 0.000 0.552 9 G N 4.190 113.010 108.800 0.034 0.000 2.308 9 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.221 9 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.221 9 G C 0.202 175.113 174.900 0.018 0.000 1.032 9 G CA -0.511 44.600 45.100 0.019 0.000 0.623 9 G HN 0.600 nan 8.290 nan 0.000 0.506 10 E N 1.382 121.598 120.200 0.026 0.000 2.384 10 E HA 0.361 4.711 4.350 -0.000 0.000 0.266 10 E C 0.790 177.408 176.600 0.030 0.000 1.012 10 E CA -0.461 55.951 56.400 0.020 0.000 0.901 10 E CB 0.706 30.415 29.700 0.014 0.000 0.967 10 E HN 0.395 nan 8.360 nan 0.000 0.435 11 R N 2.537 123.053 120.500 0.028 0.000 2.643 11 R HA 0.030 4.370 4.340 -0.000 0.000 0.270 11 R C -0.397 175.954 176.300 0.085 0.000 1.061 11 R CA -0.338 55.797 56.100 0.059 0.000 1.107 11 R CB 0.362 30.691 30.300 0.048 0.000 0.999 11 R HN 0.411 nan 8.270 nan 0.000 0.460 12 F N 5.402 125.347 119.950 -0.008 0.000 2.578 12 F HA 0.134 4.661 4.527 -0.000 0.000 0.376 12 F C -1.671 174.127 175.800 -0.003 0.000 1.085 12 F CA -1.386 56.612 58.000 -0.003 0.000 1.260 12 F CB 0.520 39.567 39.000 0.078 0.000 1.095 12 F HN 0.475 nan 8.300 nan 0.000 0.573 13 P HA -0.020 nan 4.420 nan 0.000 0.267 13 P C -1.153 176.101 177.300 -0.076 0.000 1.205 13 P CA -0.004 62.940 63.100 -0.260 0.000 0.765 13 P CB 0.482 31.945 31.700 -0.396 0.000 0.828 14 E N 4.276 124.472 120.200 -0.006 0.000 2.238 14 E HA 0.178 4.528 4.350 -0.000 0.000 0.264 14 E C -0.262 176.347 176.600 0.015 0.000 1.136 14 E CA 0.334 56.756 56.400 0.037 0.000 0.929 14 E CB -0.459 29.253 29.700 0.021 0.000 1.010 14 E HN 0.328 nan 8.360 nan 0.000 0.440 15 M N 1.628 121.256 119.600 0.047 0.000 2.531 15 M HA 0.538 5.018 4.480 -0.000 0.000 0.286 15 M C -0.968 175.346 176.300 0.022 0.000 1.232 15 M CA -0.960 54.354 55.300 0.023 0.000 0.877 15 M CB 2.139 34.747 32.600 0.013 0.000 1.726 15 M HN 0.158 nan 8.290 nan 0.000 0.463 16 E N 2.151 122.351 120.200 -0.001 0.000 2.145 16 E HA 0.607 4.957 4.350 -0.000 0.000 0.270 16 E C -1.388 175.198 176.600 -0.024 0.000 0.906 16 E CA -0.886 55.502 56.400 -0.020 0.000 0.761 16 E CB 1.883 31.568 29.700 -0.025 0.000 1.116 16 E HN 0.655 nan 8.360 nan 0.000 0.408 17 V N 1.208 121.099 119.914 -0.038 0.000 2.715 17 V HA 0.631 4.751 4.120 -0.000 0.000 0.310 17 V C -0.182 175.875 176.094 -0.061 0.000 1.054 17 V CA -0.755 61.523 62.300 -0.036 0.000 0.928 17 V CB 1.835 33.648 31.823 -0.016 0.000 1.007 17 V HN 0.576 nan 8.190 nan 0.000 0.437 18 T N 3.613 118.132 114.554 -0.059 0.000 2.744 18 T HA 0.617 4.967 4.350 -0.000 0.000 0.291 18 T C 0.357 175.005 174.700 -0.086 0.000 0.957 18 T CA 0.081 62.132 62.100 -0.082 0.000 1.002 18 T CB 0.830 69.642 68.868 -0.093 0.000 0.919 18 T HN 1.206 nan 8.240 nan 0.000 0.468 19 T N -1.135 113.369 114.554 -0.083 0.000 2.905 19 T HA 0.413 4.763 4.350 -0.000 0.000 0.283 19 T C 0.620 175.265 174.700 -0.091 0.000 1.031 19 T CA -0.862 61.204 62.100 -0.056 0.000 1.002 19 T CB 1.277 70.136 68.868 -0.016 0.000 1.200 19 T HN 0.401 nan 8.240 nan 0.000 0.560 20 D N -1.524 118.824 120.400 -0.086 0.000 2.363 20 D HA 0.013 4.653 4.640 -0.000 0.000 0.226 20 D C 0.995 177.135 176.300 -0.266 0.000 1.020 20 D CA 0.680 54.576 54.000 -0.175 0.000 0.892 20 D CB -0.525 40.184 40.800 -0.152 0.000 0.900 20 D HN 0.795 nan 8.370 nan 0.000 0.531 21 H N -1.047 117.983 119.070 -0.067 0.000 2.652 21 H HA 0.494 5.050 4.556 -0.000 0.000 0.274 21 H C 1.021 176.302 175.328 -0.079 0.000 1.021 21 H CA 0.236 56.245 56.048 -0.065 0.000 1.187 21 H CB 1.143 30.869 29.762 -0.060 0.000 1.505 21 H HN 0.295 nan 8.280 nan 0.000 0.530 22 G N -0.228 108.569 108.800 -0.006 0.000 2.316 22 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.349 22 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.349 22 G C -1.507 173.345 174.900 -0.080 0.000 1.274 22 G CA -0.579 44.493 45.100 -0.045 0.000 1.018 22 G HN 0.040 nan 8.290 nan 0.000 0.486 23 V N 1.170 121.033 119.914 -0.085 0.000 2.407 23 V HA 0.646 4.766 4.120 -0.000 0.000 0.278 23 V C 0.769 176.776 176.094 -0.145 0.000 1.037 23 V CA 0.200 62.440 62.300 -0.099 0.000 0.900 23 V CB 0.540 32.320 31.823 -0.071 0.000 0.983 23 V HN 1.052 nan 8.190 nan 0.000 0.459 24 I N 1.518 121.973 120.570 -0.191 0.000 2.934 24 I HA 0.806 4.976 4.170 -0.000 0.000 0.306 24 I C -0.701 175.302 176.117 -0.190 0.000 1.110 24 I CA -1.309 59.818 61.300 -0.289 0.000 1.019 24 I CB 2.160 39.794 38.000 -0.609 0.000 1.227 24 I HN 0.363 nan 8.210 nan 0.000 0.434 25 K N 3.921 124.226 120.400 -0.158 0.000 2.183 25 K HA 0.667 4.987 4.320 -0.000 0.000 0.274 25 K C -1.518 175.026 176.600 -0.093 0.000 1.009 25 K CA -0.281 55.957 56.287 -0.083 0.000 0.888 25 K CB 1.113 33.589 32.500 -0.041 0.000 1.078 25 K HN 0.715 nan 8.250 nan 0.000 0.459 26 L N 6.947 128.156 121.223 -0.024 0.000 2.329 26 L HA 0.498 4.838 4.340 -0.000 0.000 0.279 26 L C -1.657 175.321 176.870 0.181 0.000 1.014 26 L CA -2.014 52.836 54.840 0.018 0.000 0.814 26 L CB 2.178 44.302 42.059 0.108 0.000 1.257 26 L HN 0.669 nan 8.230 nan 0.000 0.424 27 P HA 0.076 nan 4.420 nan 0.000 0.257 27 P C 0.155 177.481 177.300 0.043 0.000 1.281 27 P CA 0.049 63.198 63.100 0.081 0.000 0.826 27 P CB 0.380 32.244 31.700 0.273 0.000 1.237 28 D N -0.299 120.114 120.400 0.021 0.000 2.158 28 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 28 D C 1.831 178.093 176.300 -0.064 0.000 0.995 28 D CA 1.347 55.344 54.000 -0.005 0.000 0.846 28 D CB -1.040 39.758 40.800 -0.005 0.000 0.941 28 D HN 0.324 nan 8.370 nan 0.000 0.456 29 H N -1.187 117.723 119.070 -0.266 0.000 2.390 29 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 29 H C 1.346 176.406 175.328 -0.446 0.000 1.106 29 H CA 1.733 57.520 56.048 -0.434 0.000 1.297 29 H CB -0.102 29.235 29.762 -0.708 0.000 1.375 29 H HN 0.328 nan 8.280 nan 0.000 0.509 30 Y N -1.952 118.289 120.300 -0.097 0.000 2.389 30 Y HA 0.015 4.564 4.550 -0.000 0.000 0.292 30 Y C 2.605 178.490 175.900 -0.025 0.000 1.117 30 Y CA 0.473 58.534 58.100 -0.066 0.000 1.195 30 Y CB 0.090 38.553 38.460 0.005 0.000 1.076 30 Y HN 0.008 nan 8.280 nan 0.000 0.548 31 V N 0.194 120.181 119.914 0.122 0.000 2.287 31 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 31 V C 2.315 178.418 176.094 0.016 0.000 1.053 31 V CA 2.338 64.675 62.300 0.062 0.000 1.027 31 V CB -1.088 30.763 31.823 0.047 0.000 0.646 31 V HN 0.556 nan 8.190 nan 0.000 0.447 32 S N -0.668 115.015 115.700 -0.027 0.000 2.474 32 S HA -0.182 4.288 4.470 -0.000 0.000 0.235 32 S C 1.703 176.269 174.600 -0.058 0.000 0.997 32 S CA 1.039 59.209 58.200 -0.049 0.000 0.949 32 S CB -0.334 62.819 63.200 -0.079 0.000 0.766 32 S HN 0.715 nan 8.310 nan 0.000 0.517 33 Q N 0.514 120.279 119.800 -0.058 0.000 2.360 33 Q HA 0.248 4.588 4.340 -0.000 0.000 0.202 33 Q C 0.971 176.991 176.000 0.033 0.000 0.915 33 Q CA 0.180 55.962 55.803 -0.034 0.000 0.943 33 Q CB 0.131 28.835 28.738 -0.057 0.000 1.064 33 Q HN 0.772 nan 8.270 nan 0.000 0.511 34 G N 2.397 111.227 108.800 0.049 0.000 2.323 34 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.292 34 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.292 34 G C -0.283 174.701 174.900 0.140 0.000 1.040 34 G CA 0.407 45.554 45.100 0.079 0.000 0.942 34 G HN 0.007 nan 8.290 nan 0.000 0.506 35 K N -1.138 119.367 120.400 0.175 0.000 2.316 35 K HA 0.436 4.756 4.320 -0.000 0.000 0.251 35 K C -0.147 176.628 176.600 0.292 0.000 0.934 35 K CA -0.944 55.499 56.287 0.259 0.000 0.802 35 K CB 1.389 34.041 32.500 0.255 0.000 1.171 35 K HN 0.146 nan 8.250 nan 0.000 0.426 36 W N 2.741 124.078 121.300 0.061 0.000 2.126 36 W HA 0.244 4.904 4.660 -0.000 0.000 0.346 36 W C 0.492 176.996 176.519 -0.026 0.000 1.279 36 W CA 0.067 57.417 57.345 0.008 0.000 1.259 36 W CB 0.171 29.620 29.460 -0.018 0.000 1.133 36 W HN 0.444 nan 8.180 nan 0.000 0.592 37 F N 0.082 119.978 119.950 -0.091 0.000 2.591 37 F HA 0.735 5.261 4.527 -0.000 0.000 0.309 37 F C -1.601 174.083 175.800 -0.193 0.000 1.098 37 F CA -1.615 56.171 58.000 -0.358 0.000 0.937 37 F CB 0.660 39.060 39.000 -1.000 0.000 1.250 37 F HN -0.052 nan 8.300 nan 0.000 0.447 38 V N 5.171 125.015 119.914 -0.117 0.000 2.347 38 V HA 0.379 4.499 4.120 -0.000 0.000 0.280 38 V C -0.514 175.577 176.094 -0.006 0.000 1.021 38 V CA -0.620 61.628 62.300 -0.087 0.000 0.847 38 V CB 1.405 33.203 31.823 -0.041 0.000 0.990 38 V HN 0.869 nan 8.190 nan 0.000 0.444 39 L N 7.514 128.766 121.223 0.048 0.000 2.276 39 L HA 0.644 4.983 4.340 -0.000 0.000 0.286 39 L C -0.817 176.110 176.870 0.095 0.000 1.024 39 L CA -0.423 54.452 54.840 0.058 0.000 0.826 39 L CB 0.531 42.758 42.059 0.280 0.000 1.211 39 L HN 0.672 nan 8.230 nan 0.000 0.422 40 F N 2.464 122.359 119.950 -0.091 0.000 2.458 40 F HA 0.762 5.288 4.527 -0.000 0.000 0.336 40 F C -0.011 175.758 175.800 -0.050 0.000 1.114 40 F CA -0.804 57.122 58.000 -0.124 0.000 0.987 40 F CB 1.167 40.013 39.000 -0.256 0.000 1.130 40 F HN 0.359 nan 8.300 nan 0.000 0.458 41 S N 2.460 118.162 115.700 0.003 0.000 2.537 41 S HA 0.593 5.063 4.470 -0.000 0.000 0.301 41 S C -1.239 173.262 174.600 -0.165 0.000 1.092 41 S CA -0.737 57.478 58.200 0.025 0.000 1.048 41 S CB 1.191 64.480 63.200 0.149 0.000 1.053 41 S HN 0.789 nan 8.310 nan 0.000 0.501 42 H N 1.332 120.532 119.070 0.218 0.000 2.679 42 H HA 0.346 4.902 4.556 -0.000 0.000 0.360 42 H C -2.031 173.371 175.328 0.123 0.000 1.105 42 H CA -1.772 54.390 56.048 0.190 0.000 1.196 42 H CB 2.160 32.058 29.762 0.227 0.000 1.636 42 H HN 0.433 nan 8.280 nan 0.000 0.531 43 P HA -0.064 nan 4.420 nan 0.000 0.214 43 P C 0.124 177.455 177.300 0.051 0.000 1.162 43 P CA 1.034 64.198 63.100 0.108 0.000 0.879 43 P CB 0.784 32.548 31.700 0.107 0.000 0.786 44 A N -1.156 121.661 122.820 -0.006 0.000 2.572 44 A HA 0.513 4.833 4.320 -0.000 0.000 0.295 44 A C -1.141 176.191 177.584 -0.420 0.000 1.072 44 A CA -0.591 51.367 52.037 -0.132 0.000 0.691 44 A CB 0.836 19.773 19.000 -0.106 0.000 1.291 44 A HN -0.153 nan 8.150 nan 0.000 0.404 45 D N -0.251 119.801 120.400 -0.580 0.000 2.377 45 D HA 0.509 5.149 4.640 -0.000 0.000 0.245 45 D C 0.076 175.695 176.300 -1.135 0.000 1.196 45 D CA 0.223 53.408 54.000 -1.359 0.000 0.962 45 D CB -0.107 40.170 40.800 -0.871 0.000 1.127 45 D HN 0.463 nan 8.370 nan 0.000 0.471 46 F N -1.239 117.619 119.950 -1.820 0.000 3.004 46 F HA -0.238 4.289 4.527 -0.000 0.000 0.264 46 F C 0.380 175.826 175.800 -0.591 0.000 0.979 46 F CA 0.486 57.890 58.000 -0.992 0.000 0.896 46 F CB -2.012 36.608 39.000 -0.633 0.000 0.813 46 F HN 0.131 nan 8.300 nan 0.000 0.804 47 T N -2.350 111.952 114.554 -0.421 0.000 2.824 47 T HA 0.508 4.858 4.350 -0.000 0.000 0.282 47 T C -1.241 173.434 174.700 -0.041 0.000 0.993 47 T CA -1.799 60.193 62.100 -0.180 0.000 0.967 47 T CB 2.811 71.579 68.868 -0.166 0.000 0.960 47 T HN -0.153 nan 8.240 nan 0.000 0.441 48 P HA -0.062 nan 4.420 nan 0.000 0.214 48 P C 1.077 178.415 177.300 0.063 0.000 1.163 48 P CA 0.471 63.590 63.100 0.031 0.000 0.883 48 P CB -0.175 31.536 31.700 0.019 0.000 0.788 52 T N 1.193 115.811 114.554 0.106 0.000 2.881 52 T HA -0.003 4.347 4.350 -0.000 0.000 0.270 52 T C 1.513 176.295 174.700 0.136 0.000 1.068 52 T CA 1.734 63.904 62.100 0.117 0.000 1.131 52 T CB -0.212 68.708 68.868 0.087 0.000 0.871 52 T HN 0.444 nan 8.240 nan 0.000 0.479 53 E N 0.039 120.347 120.200 0.180 0.000 2.072 53 E HA 0.029 4.379 4.350 -0.000 0.000 0.190 53 E C 1.796 178.689 176.600 0.489 0.000 0.982 53 E CA 0.803 57.362 56.400 0.264 0.000 0.803 53 E CB -0.224 29.713 29.700 0.396 0.000 0.755 53 E HN 0.403 nan 8.360 nan 0.000 0.453 54 F N 0.603 120.676 119.950 0.205 0.000 2.126 54 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 54 F C 2.259 178.220 175.800 0.268 0.000 1.096 54 F CA 0.761 58.926 58.000 0.275 0.000 1.255 54 F CB -0.924 38.040 39.000 -0.060 0.000 0.997 54 F HN -0.099 nan 8.300 nan 0.000 0.479 55 V N -1.394 118.717 119.914 0.329 0.000 2.307 55 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 55 V C 2.541 178.744 176.094 0.182 0.000 1.045 55 V CA 1.936 64.360 62.300 0.206 0.000 1.024 55 V CB -1.067 30.846 31.823 0.150 0.000 0.651 55 V HN 0.365 nan 8.190 nan 0.000 0.449 56 S N -0.737 115.039 115.700 0.128 0.000 2.382 56 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 56 S C 1.852 176.443 174.600 -0.015 0.000 1.027 56 S CA 1.658 59.861 58.200 0.005 0.000 0.991 56 S CB -0.420 62.710 63.200 -0.116 0.000 0.823 56 S HN 0.532 nan 8.310 nan 0.000 0.469 57 F N 1.358 121.341 119.950 0.055 0.000 2.186 57 F HA 0.067 4.594 4.527 -0.000 0.000 0.299 57 F C 2.508 178.467 175.800 0.265 0.000 1.090 57 F CA 0.907 58.916 58.000 0.016 0.000 1.307 57 F CB -0.368 38.381 39.000 -0.418 0.000 1.019 57 F HN 0.276 nan 8.300 nan 0.000 0.489 58 A N 0.068 123.201 122.820 0.522 0.000 1.970 58 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 58 A C 2.100 179.859 177.584 0.292 0.000 1.170 58 A CA 0.852 53.138 52.037 0.415 0.000 0.645 58 A CB -0.446 18.668 19.000 0.191 0.000 0.816 58 A HN 0.281 nan 8.150 nan 0.000 0.447 59 R N -0.804 119.826 120.500 0.216 0.000 2.276 59 R HA 0.071 4.411 4.340 -0.000 0.000 0.203 59 R C 0.962 177.360 176.300 0.164 0.000 1.017 59 R CA 0.702 56.895 56.100 0.155 0.000 1.010 59 R CB -0.041 30.319 30.300 0.100 0.000 0.900 59 R HN 0.349 nan 8.270 nan 0.000 0.469 60 R N -0.645 119.988 120.500 0.222 0.000 2.546 60 R HA 0.065 4.405 4.340 -0.000 0.000 0.320 60 R C 0.658 177.176 176.300 0.363 0.000 1.021 60 R CA -0.224 55.990 56.100 0.190 0.000 1.088 60 R CB 0.184 30.537 30.300 0.088 0.000 1.278 60 R HN 0.142 nan 8.270 nan 0.000 0.557 61 Y N 1.756 122.229 120.300 0.288 0.000 2.128 61 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 61 Y C 2.181 178.235 175.900 0.256 0.000 1.154 61 Y CA 1.790 60.086 58.100 0.326 0.000 1.149 61 Y CB 0.222 38.829 38.460 0.245 0.000 0.976 61 Y HN 0.090 nan 8.280 nan 0.000 0.505 62 E N -0.325 119.964 120.200 0.148 0.000 2.150 62 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 62 E C 1.607 178.186 176.600 -0.035 0.000 0.985 62 E CA 1.265 57.676 56.400 0.017 0.000 0.814 62 E CB -0.101 29.646 29.700 0.078 0.000 0.752 62 E HN 0.545 nan 8.360 nan 0.000 0.466 63 D N -0.205 120.169 120.400 -0.042 0.000 2.123 63 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 63 D C 1.728 177.879 176.300 -0.249 0.000 0.992 63 D CA 0.974 54.880 54.000 -0.155 0.000 0.833 63 D CB -0.372 40.273 40.800 -0.258 0.000 0.954 63 D HN 0.228 nan 8.370 nan 0.000 0.455 64 F N 1.019 120.891 119.950 -0.131 0.000 2.186 64 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 64 F C 2.640 178.334 175.800 -0.177 0.000 1.090 64 F CA 0.618 58.526 58.000 -0.154 0.000 1.307 64 F CB -0.123 38.800 39.000 -0.127 0.000 1.019 64 F HN -0.143 nan 8.300 nan 0.000 0.489 65 Q N 0.169 119.922 119.800 -0.079 0.000 2.170 65 Q HA -0.176 4.164 4.340 -0.000 0.000 0.203 65 Q C 2.269 178.238 176.000 -0.050 0.000 0.976 65 Q CA 1.128 56.860 55.803 -0.118 0.000 0.858 65 Q CB -0.519 28.095 28.738 -0.207 0.000 0.907 65 Q HN 0.426 nan 8.270 nan 0.000 0.433 66 R N 0.158 120.627 120.500 -0.051 0.000 2.092 66 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 66 R C 1.955 178.230 176.300 -0.042 0.000 1.119 66 R CA 0.641 56.719 56.100 -0.036 0.000 0.970 66 R CB -0.002 30.279 30.300 -0.031 0.000 0.864 66 R HN 0.178 nan 8.270 nan 0.000 0.440 67 L N -0.411 120.771 121.223 -0.068 0.000 2.599 67 L HA 0.182 4.521 4.340 -0.000 0.000 0.230 67 L C 0.883 177.695 176.870 -0.096 0.000 1.141 67 L CA 0.514 55.288 54.840 -0.110 0.000 0.877 67 L CB 0.455 42.407 42.059 -0.179 0.000 1.009 67 L HN 0.487 nan 8.230 nan 0.000 0.447 68 G N 0.522 109.311 108.800 -0.019 0.000 2.225 68 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.264 68 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.264 68 G C -0.140 174.824 174.900 0.106 0.000 1.060 68 G CA 0.105 45.233 45.100 0.047 0.000 0.833 68 G HN 0.110 nan 8.290 nan 0.000 0.498 69 V N 0.494 120.464 119.914 0.093 0.000 2.384 69 V HA 0.499 4.619 4.120 -0.000 0.000 0.287 69 V C -0.329 175.815 176.094 0.083 0.000 1.020 69 V CA -1.055 61.336 62.300 0.151 0.000 0.850 69 V CB 1.822 33.786 31.823 0.236 0.000 0.987 69 V HN 0.250 nan 8.190 nan 0.000 0.436 70 D N 3.988 124.409 120.400 0.036 0.000 2.175 70 D HA 0.630 5.270 4.640 -0.000 0.000 0.248 70 D C -0.293 175.922 176.300 -0.142 0.000 1.047 70 D CA -0.108 53.883 54.000 -0.015 0.000 0.883 70 D CB 2.027 42.869 40.800 0.070 0.000 1.180 70 D HN 0.315 nan 8.370 nan 0.000 0.438 71 L N 1.659 122.820 121.223 -0.103 0.000 2.334 71 L HA 0.646 4.986 4.340 -0.000 0.000 0.272 71 L C -0.128 176.635 176.870 -0.178 0.000 1.020 71 L CA -0.898 53.803 54.840 -0.231 0.000 0.812 71 L CB 1.745 43.541 42.059 -0.438 0.000 1.264 71 L HN 0.230 nan 8.230 nan 0.000 0.439 72 I N 0.350 120.695 120.570 -0.375 0.000 2.649 72 I HA 0.549 4.719 4.170 -0.000 0.000 0.289 72 I C -0.410 175.133 176.117 -0.956 0.000 1.222 72 I CA -0.171 60.892 61.300 -0.394 0.000 1.046 72 I CB 1.854 39.762 38.000 -0.153 0.000 1.272 72 I HN 0.616 nan 8.210 nan 0.000 0.425 73 G N 7.154 115.480 108.800 -0.790 0.000 2.437 73 G HA2 0.596 4.556 3.960 -0.000 0.000 0.319 73 G HA3 0.596 4.556 3.960 -0.000 0.000 0.319 73 G C -1.588 173.200 174.900 -0.188 0.000 1.158 73 G CA -0.543 44.079 45.100 -0.797 0.000 0.899 73 G HN 0.478 nan 8.290 nan 0.000 0.502 74 L N 1.150 122.386 121.223 0.022 0.000 2.409 74 L HA 0.744 5.083 4.340 -0.000 0.000 0.272 74 L C -0.842 176.203 176.870 0.291 0.000 0.980 74 L CA -0.571 54.365 54.840 0.161 0.000 0.826 74 L CB 1.682 43.818 42.059 0.127 0.000 1.268 74 L HN 0.644 nan 8.230 nan 0.000 0.407 75 S N 3.683 119.572 115.700 0.316 0.000 2.548 75 S HA 0.504 4.974 4.470 -0.000 0.000 0.276 75 S C -0.606 174.165 174.600 0.285 0.000 1.129 75 S CA -0.497 57.882 58.200 0.298 0.000 0.931 75 S CB 1.889 65.203 63.200 0.190 0.000 1.068 75 S HN 0.355 nan 8.310 nan 0.000 0.480 76 V N 4.818 124.843 119.914 0.185 0.000 1.973 76 V HA 0.389 4.509 4.120 -0.000 0.000 0.255 76 V C -0.138 176.033 176.094 0.128 0.000 1.605 76 V CA 0.203 62.580 62.300 0.129 0.000 1.542 76 V CB -1.424 30.444 31.823 0.075 0.000 1.504 76 V HN 0.748 nan 8.190 nan 0.000 0.505 77 D N 0.095 120.617 120.400 0.204 0.000 2.639 77 D HA 0.317 4.957 4.640 -0.000 0.000 0.271 77 D C -0.275 176.050 176.300 0.041 0.000 1.254 77 D CA -0.319 53.789 54.000 0.180 0.000 0.810 77 D CB 2.438 43.392 40.800 0.256 0.000 1.351 77 D HN 0.390 nan 8.370 nan 0.000 0.427 78 S N -0.705 115.013 115.700 0.030 0.000 2.584 78 S HA 0.073 4.543 4.470 -0.000 0.000 0.270 78 S C 1.265 175.677 174.600 -0.313 0.000 1.346 78 S CA -0.614 57.550 58.200 -0.060 0.000 1.018 78 S CB 1.410 64.709 63.200 0.165 0.000 0.899 78 S HN 0.341 nan 8.310 nan 0.000 0.542 79 V N 1.665 121.278 119.914 -0.503 0.000 2.490 79 V HA -0.095 4.025 4.120 -0.000 0.000 0.250 79 V C 1.603 177.474 176.094 -0.373 0.000 1.061 79 V CA 1.690 63.622 62.300 -0.612 0.000 1.064 79 V CB -1.080 30.343 31.823 -0.666 0.000 0.670 79 V HN 0.851 nan 8.190 nan 0.000 0.461 80 F N 0.003 119.951 119.950 -0.002 0.000 2.234 80 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 80 F C 2.856 178.742 175.800 0.143 0.000 1.087 80 F CA 1.493 59.531 58.000 0.062 0.000 1.340 80 F CB -0.938 38.090 39.000 0.048 0.000 1.031 80 F HN 0.154 nan 8.300 nan 0.000 0.500 81 S N -0.786 115.114 115.700 0.334 0.000 2.368 81 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 81 S C 1.957 176.791 174.600 0.390 0.000 1.029 81 S CA 1.170 59.599 58.200 0.381 0.000 0.988 81 S CB -0.369 63.038 63.200 0.345 0.000 0.838 81 S HN 0.347 nan 8.310 nan 0.000 0.462 82 H N 1.496 120.661 119.070 0.158 0.000 2.319 82 H HA -0.016 4.540 4.556 -0.000 0.000 0.297 82 H C 1.972 177.388 175.328 0.147 0.000 1.097 82 H CA 1.825 57.987 56.048 0.190 0.000 1.285 82 H CB -0.587 29.239 29.762 0.106 0.000 1.368 82 H HN 0.430 nan 8.280 nan 0.000 0.495 83 I N 0.054 120.763 120.570 0.233 0.000 2.252 83 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 83 I C 2.147 178.383 176.117 0.198 0.000 1.102 83 I CA 0.907 62.292 61.300 0.141 0.000 1.385 83 I CB -0.144 37.912 38.000 0.093 0.000 1.064 83 I HN 0.058 nan 8.210 nan 0.000 0.414 84 K N 0.102 120.676 120.400 0.289 0.000 2.097 84 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 84 K C 1.788 178.661 176.600 0.455 0.000 1.049 84 K CA 1.239 57.763 56.287 0.395 0.000 0.933 84 K CB -0.590 32.213 32.500 0.504 0.000 0.717 84 K HN 0.425 nan 8.250 nan 0.000 0.442 85 W N 2.527 123.793 121.300 -0.058 0.000 2.381 85 W HA -0.086 4.574 4.660 -0.000 0.000 0.301 85 W C 1.699 178.197 176.519 -0.035 0.000 1.205 85 W CA 1.116 58.190 57.345 -0.450 0.000 1.285 85 W CB -0.222 28.766 29.460 -0.786 0.000 1.133 85 W HN -0.012 nan 8.180 nan 0.000 0.521 86 K N -0.051 120.374 120.400 0.042 0.000 2.057 86 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 86 K C 1.972 178.615 176.600 0.070 0.000 1.049 86 K CA 1.738 57.993 56.287 -0.052 0.000 0.931 86 K CB -0.455 31.984 32.500 -0.102 0.000 0.714 86 K HN 0.186 nan 8.250 nan 0.000 0.440 87 E N -0.168 120.127 120.200 0.157 0.000 2.118 87 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 87 E C 1.717 178.478 176.600 0.267 0.000 0.992 87 E CA 1.138 57.647 56.400 0.180 0.000 0.804 87 E CB -0.072 29.752 29.700 0.207 0.000 0.741 87 E HN 0.391 nan 8.360 nan 0.000 0.458 88 W N 0.649 122.084 121.300 0.224 0.000 2.409 88 W HA -0.076 4.584 4.660 -0.000 0.000 0.299 88 W C 1.759 178.437 176.519 0.265 0.000 1.203 88 W CA 1.294 58.832 57.345 0.322 0.000 1.298 88 W CB -0.085 29.606 29.460 0.385 0.000 1.127 88 W HN 0.015 nan 8.180 nan 0.000 0.528 89 I N 0.360 121.191 120.570 0.435 0.000 2.179 89 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 89 I C 2.426 178.557 176.117 0.024 0.000 1.088 89 I CA 1.991 63.429 61.300 0.231 0.000 1.357 89 I CB -0.775 37.301 38.000 0.127 0.000 1.051 89 I HN 0.050 nan 8.210 nan 0.000 0.409 90 E N 0.882 121.087 120.200 0.009 0.000 2.150 90 E HA -0.242 4.107 4.350 -0.000 0.000 0.193 90 E C 2.379 178.930 176.600 -0.083 0.000 0.985 90 E CA 0.943 57.320 56.400 -0.039 0.000 0.814 90 E CB 0.100 29.779 29.700 -0.035 0.000 0.752 90 E HN 0.298 nan 8.360 nan 0.000 0.466 91 R N -0.958 119.476 120.500 -0.110 0.000 2.080 91 R HA -0.044 4.296 4.340 -0.000 0.000 0.222 91 R C 2.111 178.158 176.300 -0.421 0.000 1.107 91 R CA 1.035 56.994 56.100 -0.234 0.000 0.980 91 R CB 0.083 30.247 30.300 -0.227 0.000 0.879 91 R HN 0.341 nan 8.270 nan 0.000 0.439 92 H N -0.825 117.945 119.070 -0.501 0.000 2.418 92 H HA 0.079 4.635 4.556 -0.000 0.000 0.300 92 H C 2.025 177.146 175.328 -0.346 0.000 1.041 92 H CA 1.063 56.758 56.048 -0.588 0.000 1.364 92 H CB 0.395 29.387 29.762 -1.283 0.000 1.439 92 H HN 0.157 nan 8.280 nan 0.000 0.540 93 I N -0.014 120.462 120.570 -0.157 0.000 2.852 93 I HA 0.021 4.190 4.170 -0.000 0.000 0.264 93 I C 1.373 177.473 176.117 -0.029 0.000 1.179 93 I CA 0.723 62.007 61.300 -0.027 0.000 1.480 93 I CB 0.311 38.350 38.000 0.065 0.000 1.111 93 I HN 0.343 nan 8.210 nan 0.000 0.441 94 G N 1.698 110.462 108.800 -0.061 0.000 2.160 94 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 94 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 94 G C -0.048 174.835 174.900 -0.029 0.000 1.022 94 G CA 0.024 45.093 45.100 -0.053 0.000 0.741 94 G HN 0.181 nan 8.290 nan 0.000 0.508 95 V N 0.528 120.431 119.914 -0.020 0.000 2.443 95 V HA 0.482 4.602 4.120 -0.000 0.000 0.293 95 V C 0.716 176.782 176.094 -0.046 0.000 1.021 95 V CA -1.005 61.286 62.300 -0.014 0.000 0.848 95 V CB 1.642 33.476 31.823 0.019 0.000 0.998 95 V HN 0.456 nan 8.190 nan 0.000 0.424 96 R N 4.646 125.104 120.500 -0.069 0.000 2.389 96 R HA 0.397 4.736 4.340 -0.000 0.000 0.295 96 R C -0.721 175.460 176.300 -0.199 0.000 1.075 96 R CA -0.545 55.486 56.100 -0.116 0.000 1.005 96 R CB 0.598 30.835 30.300 -0.103 0.000 0.987 96 R HN 0.520 nan 8.270 nan 0.000 0.452 97 I N 8.304 128.700 120.570 -0.289 0.000 2.301 97 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 97 I C -1.533 174.238 176.117 -0.577 0.000 1.046 97 I CA -2.657 58.311 61.300 -0.553 0.000 1.282 97 I CB 1.075 38.666 38.000 -0.683 0.000 1.409 97 I HN 0.599 nan 8.210 nan 0.000 0.484 98 P HA 0.033 nan 4.420 nan 0.000 0.224 98 P C 0.310 177.443 177.300 -0.278 0.000 1.159 98 P CA 0.477 63.297 63.100 -0.467 0.000 0.824 98 P CB 0.112 31.347 31.700 -0.776 0.000 0.833 99 F N 1.375 121.241 119.950 -0.140 0.000 2.450 99 F HA 0.567 5.094 4.527 -0.000 0.000 0.339 99 F C -2.355 173.457 175.800 0.019 0.000 1.146 99 F CA -3.509 54.474 58.000 -0.028 0.000 1.267 99 F CB -1.304 37.681 39.000 -0.024 0.000 1.178 99 F HN -0.193 nan 8.300 nan 0.000 0.585 100 P HA 0.361 nan 4.420 nan 0.000 0.277 100 P C -0.787 176.583 177.300 0.116 0.000 1.240 100 P CA -0.175 63.089 63.100 0.272 0.000 0.798 100 P CB 1.568 33.437 31.700 0.282 0.000 0.979 101 I N 2.282 122.898 120.570 0.077 0.000 2.436 101 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 101 I C 0.514 176.760 176.117 0.216 0.000 1.010 101 I CA -1.130 60.242 61.300 0.120 0.000 1.098 101 I CB 1.499 39.583 38.000 0.139 0.000 1.266 101 I HN 0.131 nan 8.210 nan 0.000 0.434 102 I N 5.226 125.891 120.570 0.158 0.000 2.533 102 I HA 0.216 4.386 4.170 -0.000 0.000 0.284 102 I C 0.870 177.106 176.117 0.198 0.000 1.109 102 I CA 0.046 61.418 61.300 0.120 0.000 1.412 102 I CB 0.788 38.833 38.000 0.076 0.000 1.396 102 I HN 0.660 nan 8.210 nan 0.000 0.543 103 A N 4.902 127.696 122.820 -0.043 0.000 2.347 103 A HA 0.227 4.547 4.320 -0.000 0.000 0.287 103 A C -0.065 177.483 177.584 -0.059 0.000 1.199 103 A CA -0.158 51.734 52.037 -0.242 0.000 0.851 103 A CB -0.007 18.735 19.000 -0.430 0.000 1.118 103 A HN 0.716 nan 8.150 nan 0.000 0.525 104 D N 3.427 123.844 120.400 0.027 0.000 2.749 104 D HA 0.300 4.940 4.640 -0.000 0.000 0.338 104 D C -2.596 173.727 176.300 0.039 0.000 1.236 104 D CA -1.537 52.489 54.000 0.043 0.000 0.845 104 D CB 0.921 41.772 40.800 0.085 0.000 1.080 104 D HN 0.303 nan 8.370 nan 0.000 0.497 105 P HA 0.127 nan 4.420 nan 0.000 0.275 105 P C 0.058 177.369 177.300 0.017 0.000 1.228 105 P CA 0.215 63.327 63.100 0.020 0.000 0.786 105 P CB 1.452 33.161 31.700 0.015 0.000 0.927 106 Q N 1.107 120.918 119.800 0.018 0.000 2.404 106 Q HA -0.189 4.150 4.340 -0.000 0.000 0.151 106 Q C 1.041 177.051 176.000 0.017 0.000 0.589 106 Q CA 1.081 56.893 55.803 0.014 0.000 1.298 106 Q CB -2.308 26.436 28.738 0.010 0.000 1.175 106 Q HN 0.903 nan 8.270 nan 0.000 1.025 107 G N -0.138 108.678 108.800 0.027 0.000 2.283 107 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.280 107 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.280 107 G C 0.436 175.354 174.900 0.030 0.000 1.029 107 G CA 1.125 46.246 45.100 0.036 0.000 0.840 107 G HN 0.405 nan 8.290 nan 0.000 0.505 108 T N -0.224 114.342 114.554 0.021 0.000 2.674 108 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 108 T C 2.612 177.319 174.700 0.011 0.000 1.039 108 T CA 1.717 63.824 62.100 0.011 0.000 1.150 108 T CB -0.218 68.652 68.868 0.004 0.000 0.864 108 T HN 0.346 nan 8.240 nan 0.000 0.427 109 V N 2.022 121.948 119.914 0.020 0.000 2.332 109 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 109 V C 2.958 179.070 176.094 0.030 0.000 1.055 109 V CA 1.680 63.993 62.300 0.021 0.000 1.038 109 V CB -1.379 30.470 31.823 0.043 0.000 0.651 109 V HN 0.552 nan 8.190 nan 0.000 0.450 110 A N -0.127 122.729 122.820 0.059 0.000 1.940 110 A HA -0.266 4.053 4.320 -0.000 0.000 0.219 110 A C 2.432 180.053 177.584 0.063 0.000 1.176 110 A CA 2.133 54.221 52.037 0.086 0.000 0.631 110 A CB -0.566 18.491 19.000 0.094 0.000 0.814 110 A HN 0.493 nan 8.150 nan 0.000 0.446 111 R N -0.954 119.567 120.500 0.035 0.000 2.066 111 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 111 R C 2.390 178.691 176.300 0.002 0.000 1.131 111 R CA 1.651 57.763 56.100 0.020 0.000 0.955 111 R CB -0.193 30.113 30.300 0.010 0.000 0.851 111 R HN 0.389 nan 8.270 nan 0.000 0.432 112 R N 0.635 121.123 120.500 -0.020 0.000 2.120 112 R HA -0.026 4.313 4.340 -0.000 0.000 0.234 112 R C 1.616 177.861 176.300 -0.091 0.000 1.123 112 R CA 1.347 57.412 56.100 -0.058 0.000 0.975 112 R CB -0.325 29.929 30.300 -0.078 0.000 0.866 112 R HN 0.291 nan 8.270 nan 0.000 0.446 113 L N -0.560 120.620 121.223 -0.071 0.000 2.612 113 L HA 0.277 4.616 4.340 -0.000 0.000 0.230 113 L C 0.877 177.803 176.870 0.094 0.000 1.140 113 L CA 0.388 55.172 54.840 -0.092 0.000 0.896 113 L CB 0.066 42.051 42.059 -0.123 0.000 1.065 113 L HN 0.542 nan 8.230 nan 0.000 0.447 114 G N 0.502 109.345 108.800 0.071 0.000 2.176 114 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 114 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 114 G C 0.596 175.569 174.900 0.122 0.000 1.024 114 G CA 0.311 45.464 45.100 0.087 0.000 0.755 114 G HN 0.392 nan 8.290 nan 0.000 0.507 115 L N -1.405 119.909 121.223 0.151 0.000 2.592 115 L HA 0.519 4.859 4.340 -0.000 0.000 0.227 115 L C 1.247 178.174 176.870 0.094 0.000 1.127 115 L CA 0.252 55.190 54.840 0.163 0.000 0.884 115 L CB -0.007 42.188 42.059 0.225 0.000 1.065 115 L HN 0.273 nan 8.230 nan 0.000 0.457 122 T N -1.651 112.819 114.554 -0.141 0.000 10.649 122 T HA -0.430 3.920 4.350 -0.000 0.000 0.405 122 T C 1.243 175.891 174.700 -0.086 0.000 1.545 122 T CA 2.610 64.633 62.100 -0.129 0.000 2.508 122 T CB -2.289 66.486 68.868 -0.155 0.000 2.850 122 T HN 0.864 nan 8.240 nan 0.000 1.062 123 H N 2.149 121.244 119.070 0.041 0.000 2.387 123 H HA -0.021 4.535 4.556 -0.000 0.000 0.299 123 H C 2.824 178.187 175.328 0.059 0.000 1.099 123 H CA 2.138 58.214 56.048 0.045 0.000 1.315 123 H CB -0.900 28.882 29.762 0.033 0.000 1.380 123 H HN 0.936 nan 8.280 nan 0.000 0.513 124 T N -0.653 113.994 114.554 0.155 0.000 3.007 124 T HA -0.010 4.340 4.350 -0.000 0.000 0.270 124 T C 1.292 176.071 174.700 0.131 0.000 1.107 124 T CA 0.257 62.429 62.100 0.120 0.000 1.118 124 T CB -0.714 68.201 68.868 0.079 0.000 0.889 124 T HN -0.024 nan 8.240 nan 0.000 0.506 125 V N 3.096 123.081 119.914 0.119 0.000 2.220 125 V HA 0.240 4.360 4.120 -0.000 0.000 0.236 125 V C 0.618 176.797 176.094 0.141 0.000 1.314 125 V CA 0.199 62.578 62.300 0.132 0.000 1.349 125 V CB -1.634 30.254 31.823 0.109 0.000 1.428 125 V HN 0.416 nan 8.190 nan 0.000 0.495 126 R N 1.423 122.021 120.500 0.163 0.000 2.846 126 R HA 0.842 5.182 4.340 -0.000 0.000 0.263 126 R C -0.053 176.327 176.300 0.134 0.000 1.080 126 R CA -0.516 55.660 56.100 0.126 0.000 0.961 126 R CB 2.306 32.694 30.300 0.147 0.000 1.231 126 R HN 0.640 nan 8.270 nan 0.000 0.465 127 G N 0.079 108.879 108.800 -0.001 0.000 2.627 127 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.680 127 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.680 127 G C -1.617 173.065 174.900 -0.364 0.000 1.341 127 G CA -1.000 43.912 45.100 -0.314 0.000 0.835 127 G HN 0.299 nan 8.290 nan 0.000 0.643 128 V N 2.074 121.696 119.914 -0.488 0.000 2.417 128 V HA 0.686 4.806 4.120 -0.000 0.000 0.291 128 V C -0.268 175.536 176.094 -0.485 0.000 1.024 128 V CA -0.540 61.595 62.300 -0.276 0.000 0.861 128 V CB 1.263 33.038 31.823 -0.079 0.000 0.985 128 V HN 0.579 nan 8.190 nan 0.000 0.436 129 F N 5.218 125.149 119.950 -0.032 0.000 2.411 129 F HA 0.575 5.102 4.527 -0.000 0.000 0.352 129 F C 0.268 175.987 175.800 -0.135 0.000 1.123 129 F CA -0.454 57.523 58.000 -0.037 0.000 1.044 129 F CB 1.240 40.304 39.000 0.106 0.000 1.135 129 F HN 0.254 nan 8.300 nan 0.000 0.461 130 I N 4.927 125.516 120.570 0.031 0.000 2.307 130 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 130 I C -0.917 175.123 176.117 -0.128 0.000 1.021 130 I CA -0.693 60.593 61.300 -0.024 0.000 1.224 130 I CB 1.043 39.098 38.000 0.092 0.000 1.376 130 I HN 0.214 nan 8.210 nan 0.000 0.470 131 V N 5.306 124.972 119.914 -0.414 0.000 2.487 131 V HA 0.266 4.386 4.120 -0.000 0.000 0.298 131 V C -0.186 175.479 176.094 -0.714 0.000 1.028 131 V CA -0.864 61.068 62.300 -0.613 0.000 0.860 131 V CB 1.794 32.949 31.823 -1.113 0.000 0.991 131 V HN 0.747 nan 8.190 nan 0.000 0.427 132 D N 4.422 124.234 120.400 -0.981 0.000 2.414 132 D HA 0.292 4.932 4.640 -0.000 0.000 0.259 132 D C 1.150 176.868 176.300 -0.971 0.000 1.269 132 D CA -0.027 52.882 54.000 -1.820 0.000 1.028 132 D CB 1.084 40.928 40.800 -1.593 0.000 1.093 132 D HN 0.515 nan 8.370 nan 0.000 0.545 133 A N -0.811 121.490 122.820 -0.864 0.000 2.239 133 A HA -0.042 4.278 4.320 -0.000 0.000 0.209 133 A C 1.915 179.410 177.584 -0.149 0.000 1.171 133 A CA 0.447 52.325 52.037 -0.265 0.000 0.768 133 A CB -0.507 18.464 19.000 -0.047 0.000 0.790 133 A HN 0.504 nan 8.150 nan 0.000 0.478 134 R N -1.621 118.755 120.500 -0.206 0.000 2.265 134 R HA 0.236 4.576 4.340 -0.000 0.000 0.194 134 R C 1.196 177.459 176.300 -0.062 0.000 0.931 134 R CA 0.588 56.625 56.100 -0.104 0.000 1.032 134 R CB 0.152 30.391 30.300 -0.103 0.000 0.980 134 R HN 0.629 nan 8.270 nan 0.000 0.497 135 G N 1.068 109.817 108.800 -0.086 0.000 2.134 135 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.209 135 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.209 135 G C -0.086 174.820 174.900 0.009 0.000 0.993 135 G CA -0.211 44.898 45.100 0.015 0.000 0.669 135 G HN 0.099 nan 8.290 nan 0.000 0.519 136 V N 1.763 121.619 119.914 -0.098 0.000 2.394 136 V HA 0.504 4.624 4.120 -0.000 0.000 0.282 136 V C 1.114 177.150 176.094 -0.097 0.000 1.031 136 V CA -0.829 61.431 62.300 -0.067 0.000 0.881 136 V CB 1.588 33.361 31.823 -0.083 0.000 0.982 136 V HN 0.318 nan 8.190 nan 0.000 0.451 137 I N 6.104 126.681 120.570 0.011 0.000 2.587 137 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 137 I C 1.290 177.419 176.117 0.021 0.000 1.134 137 I CA 0.163 61.491 61.300 0.047 0.000 1.410 137 I CB 0.383 38.486 38.000 0.171 0.000 1.392 137 I HN 0.608 nan 8.210 nan 0.000 0.545 138 R N 3.369 123.875 120.500 0.009 0.000 2.316 138 R HA 0.281 4.621 4.340 -0.000 0.000 0.201 138 R C -0.213 176.130 176.300 0.071 0.000 0.888 138 R CA 0.349 56.472 56.100 0.038 0.000 1.041 138 R CB 0.683 31.019 30.300 0.061 0.000 1.115 138 R HN 0.567 nan 8.270 nan 0.000 0.559 139 T N 0.702 115.299 114.554 0.071 0.000 3.012 139 T HA 0.516 4.866 4.350 -0.000 0.000 0.330 139 T C -0.940 173.761 174.700 0.001 0.000 1.321 139 T CA -0.526 61.604 62.100 0.049 0.000 1.067 139 T CB 2.522 71.424 68.868 0.057 0.000 1.235 139 T HN -0.136 nan 8.240 nan 0.000 0.479 140 M N 2.882 122.449 119.600 -0.055 0.000 2.263 140 M HA 0.569 5.049 4.480 -0.000 0.000 0.295 140 M C -1.594 174.520 176.300 -0.311 0.000 1.028 140 M CA -0.476 54.661 55.300 -0.271 0.000 0.921 140 M CB 1.906 34.395 32.600 -0.185 0.000 1.601 140 M HN 0.345 nan 8.290 nan 0.000 0.440 141 L N 3.800 124.741 121.223 -0.471 0.000 2.343 141 L HA 0.504 4.844 4.340 -0.000 0.000 0.278 141 L C -1.559 175.096 176.870 -0.359 0.000 0.996 141 L CA -0.610 54.097 54.840 -0.223 0.000 0.831 141 L CB 1.205 43.302 42.059 0.064 0.000 1.232 141 L HN 0.626 nan 8.230 nan 0.000 0.413 142 Y N 2.509 122.828 120.300 0.032 0.000 2.721 142 Y HA 0.410 4.960 4.550 -0.000 0.000 0.328 142 Y C -0.420 175.511 175.900 0.053 0.000 1.003 142 Y CA -0.636 57.484 58.100 0.034 0.000 1.275 142 Y CB 0.489 38.937 38.460 -0.022 0.000 1.097 142 Y HN 0.345 nan 8.280 nan 0.000 0.514 143 Y N 4.340 124.684 120.300 0.073 0.000 2.335 143 Y HA 0.364 4.914 4.550 -0.000 0.000 0.323 143 Y C -1.828 174.118 175.900 0.076 0.000 1.224 143 Y CA -2.709 55.427 58.100 0.061 0.000 1.241 143 Y CB 0.628 39.109 38.460 0.036 0.000 1.235 143 Y HN 0.377 nan 8.280 nan 0.000 0.492 144 P HA 0.079 nan 4.420 nan 0.000 0.276 144 P C 0.274 177.664 177.300 0.150 0.000 1.252 144 P CA -0.371 62.809 63.100 0.133 0.000 0.802 144 P CB 0.811 32.556 31.700 0.076 0.000 1.035 145 M N 0.157 119.830 119.600 0.122 0.000 2.476 145 M HA -0.049 4.430 4.480 -0.000 0.000 0.262 145 M C 1.276 177.635 176.300 0.097 0.000 1.079 145 M CA 1.458 56.832 55.300 0.123 0.000 1.104 145 M CB -0.669 32.011 32.600 0.134 0.000 1.409 145 M HN 0.222 nan 8.290 nan 0.000 0.467 146 E N 1.787 122.030 120.200 0.072 0.000 2.502 146 E HA 0.084 4.434 4.350 -0.000 0.000 0.194 146 E C 0.093 176.735 176.600 0.070 0.000 1.062 146 E CA 0.153 56.585 56.400 0.054 0.000 0.867 146 E CB 0.101 29.815 29.700 0.025 0.000 0.888 146 E HN 0.666 nan 8.360 nan 0.000 0.510 147 L N 0.735 122.022 121.223 0.106 0.000 2.439 147 L HA 0.555 4.895 4.340 -0.000 0.000 0.270 147 L C -0.196 176.766 176.870 0.154 0.000 0.972 147 L CA -0.707 54.211 54.840 0.129 0.000 0.836 147 L CB 1.870 44.020 42.059 0.152 0.000 1.255 147 L HN 0.014 nan 8.230 nan 0.000 0.404 148 G N 3.829 112.687 108.800 0.096 0.000 2.432 148 G HA2 0.350 4.310 3.960 -0.000 0.000 0.257 148 G HA3 0.350 4.310 3.960 -0.000 0.000 0.257 148 G C -0.128 174.734 174.900 -0.063 0.000 1.238 148 G CA -0.478 44.643 45.100 0.035 0.000 0.838 148 G HN 0.705 nan 8.290 nan 0.000 0.547 149 R N -0.282 120.053 120.500 -0.276 0.000 2.840 149 R HA 0.267 4.607 4.340 -0.000 0.000 0.282 149 R C -0.444 175.656 176.300 -0.334 0.000 1.133 149 R CA -0.525 55.190 56.100 -0.642 0.000 1.208 149 R CB 0.374 30.215 30.300 -0.765 0.000 1.160 149 R HN 0.341 nan 8.270 nan 0.000 0.576 150 L N 1.523 122.558 121.223 -0.313 0.000 2.387 150 L HA 0.156 4.496 4.340 -0.000 0.000 0.259 150 L C 0.451 177.180 176.870 -0.234 0.000 1.050 150 L CA -0.061 54.673 54.840 -0.177 0.000 0.922 150 L CB 1.530 43.561 42.059 -0.046 0.000 1.280 150 L HN 0.496 nan 8.230 nan 0.000 0.449 151 V N 2.219 121.924 119.914 -0.348 0.000 2.453 151 V HA -0.252 3.868 4.120 -0.000 0.000 0.252 151 V C 1.655 177.578 176.094 -0.285 0.000 1.068 151 V CA 1.972 64.000 62.300 -0.453 0.000 1.070 151 V CB -0.628 30.764 31.823 -0.719 0.000 0.664 151 V HN 0.727 nan 8.190 nan 0.000 0.461 152 D N -0.237 120.028 120.400 -0.224 0.000 2.218 152 D HA -0.179 4.460 4.640 -0.000 0.000 0.204 152 D C 2.183 178.383 176.300 -0.167 0.000 0.976 152 D CA 1.428 55.306 54.000 -0.204 0.000 0.853 152 D CB 0.025 40.779 40.800 -0.076 0.000 0.939 152 D HN 0.568 nan 8.370 nan 0.000 0.481 153 E N 1.105 121.245 120.200 -0.100 0.000 2.072 153 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 153 E C 2.131 178.700 176.600 -0.053 0.000 0.982 153 E CA 0.560 56.938 56.400 -0.038 0.000 0.803 153 E CB -0.375 29.332 29.700 0.012 0.000 0.755 153 E HN 0.249 nan 8.360 nan 0.000 0.453 154 I N 0.327 120.856 120.570 -0.068 0.000 2.208 154 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 154 I C 2.307 178.377 176.117 -0.079 0.000 1.097 154 I CA 0.993 62.287 61.300 -0.010 0.000 1.363 154 I CB -0.280 37.765 38.000 0.076 0.000 1.051 154 I HN 0.155 nan 8.210 nan 0.000 0.413 155 L N 0.030 121.071 121.223 -0.303 0.000 2.046 155 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 155 L C 2.781 179.347 176.870 -0.507 0.000 1.077 155 L CA 1.326 55.754 54.840 -0.687 0.000 0.747 155 L CB -0.544 40.709 42.059 -1.343 0.000 0.896 155 L HN 0.190 nan 8.230 nan 0.000 0.432 156 R N 0.488 120.843 120.500 -0.242 0.000 2.096 156 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 156 R C 2.290 178.630 176.300 0.067 0.000 1.127 156 R CA 1.436 57.597 56.100 0.102 0.000 0.968 156 R CB -0.236 30.164 30.300 0.166 0.000 0.861 156 R HN 0.308 nan 8.270 nan 0.000 0.440 157 I N 0.614 121.186 120.570 0.003 0.000 2.113 157 I HA -0.290 3.880 4.170 -0.000 0.000 0.238 157 I C 2.418 178.510 176.117 -0.042 0.000 1.070 157 I CA 1.547 62.854 61.300 0.011 0.000 1.332 157 I CB -0.354 37.663 38.000 0.030 0.000 1.044 157 I HN 0.108 nan 8.210 nan 0.000 0.402 158 V N -0.534 119.314 119.914 -0.110 0.000 2.407 158 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 158 V C 2.483 178.356 176.094 -0.369 0.000 1.055 158 V CA 2.082 64.192 62.300 -0.315 0.000 1.049 158 V CB -0.973 30.643 31.823 -0.346 0.000 0.662 158 V HN 0.326 nan 8.190 nan 0.000 0.455 159 K N 1.989 122.281 120.400 -0.180 0.000 2.025 159 K HA 0.048 4.368 4.320 -0.000 0.000 0.207 159 K C 2.132 178.701 176.600 -0.052 0.000 1.049 159 K CA 1.974 58.221 56.287 -0.066 0.000 0.933 159 K CB -0.993 31.608 32.500 0.169 0.000 0.714 159 K HN 0.511 nan 8.250 nan 0.000 0.438 160 A N 0.385 123.189 122.820 -0.026 0.000 1.902 160 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 160 A C 1.989 179.474 177.584 -0.165 0.000 1.181 160 A CA 1.336 53.285 52.037 -0.148 0.000 0.623 160 A CB -0.598 18.340 19.000 -0.103 0.000 0.818 160 A HN 0.297 nan 8.150 nan 0.000 0.443 161 L N -0.071 121.093 121.223 -0.099 0.000 2.093 161 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 161 L C 2.309 179.177 176.870 -0.003 0.000 1.085 161 L CA 1.741 56.573 54.840 -0.013 0.000 0.755 161 L CB -0.772 41.360 42.059 0.122 0.000 0.904 161 L HN 0.364 nan 8.230 nan 0.000 0.435 162 K N -0.880 119.444 120.400 -0.127 0.000 2.057 162 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 162 K C 2.076 178.650 176.600 -0.043 0.000 1.050 162 K CA 0.999 57.235 56.287 -0.085 0.000 0.935 162 K CB -0.156 32.214 32.500 -0.217 0.000 0.715 162 K HN 0.269 nan 8.250 nan 0.000 0.439 163 L N -0.137 121.034 121.223 -0.086 0.000 2.109 163 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 163 L C 2.484 179.292 176.870 -0.105 0.000 1.086 163 L CA 1.119 55.904 54.840 -0.091 0.000 0.760 163 L CB -0.637 41.337 42.059 -0.142 0.000 0.910 163 L HN 0.325 nan 8.230 nan 0.000 0.437 164 G N -0.294 108.429 108.800 -0.129 0.000 2.418 164 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 164 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 164 G C 1.093 175.971 174.900 -0.037 0.000 1.158 164 G CA 0.785 45.820 45.100 -0.108 0.000 0.771 164 G HN 0.279 nan 8.290 nan 0.000 0.545 165 D N 0.974 121.379 120.400 0.009 0.000 2.078 165 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 165 D C 3.040 179.358 176.300 0.030 0.000 0.990 165 D CA 1.819 55.845 54.000 0.043 0.000 0.827 165 D CB -0.602 40.261 40.800 0.106 0.000 0.975 165 D HN 0.439 nan 8.370 nan 0.000 0.451 166 S N -0.067 115.649 115.700 0.026 0.000 2.383 166 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 166 S C 1.697 176.307 174.600 0.017 0.000 1.026 166 S CA 0.616 58.832 58.200 0.026 0.000 0.981 166 S CB -0.208 63.006 63.200 0.025 0.000 0.818 166 S HN 0.064 nan 8.310 nan 0.000 0.472 167 L N 0.923 122.147 121.223 0.002 0.000 2.607 167 L HA 0.405 4.744 4.340 -0.000 0.000 0.228 167 L C 0.532 177.403 176.870 0.002 0.000 1.123 167 L CA 0.317 55.159 54.840 0.004 0.000 0.890 167 L CB -1.084 40.971 42.059 -0.007 0.000 1.103 167 L HN 0.277 nan 8.230 nan 0.000 0.468 168 K N 0.164 120.562 120.400 -0.003 0.000 3.257 168 K HA -0.227 4.093 4.320 -0.000 0.000 0.270 168 K C -0.123 176.459 176.600 -0.030 0.000 0.984 168 K CA 0.355 56.638 56.287 -0.006 0.000 0.739 168 K CB -0.944 31.562 32.500 0.011 0.000 1.351 168 K HN 0.069 nan 8.250 nan 0.000 0.463 169 R N -0.222 120.245 120.500 -0.055 0.000 2.807 169 R HA 0.679 5.019 4.340 -0.000 0.000 0.276 169 R C -0.861 175.374 176.300 -0.109 0.000 0.979 169 R CA -0.411 55.637 56.100 -0.086 0.000 0.928 169 R CB 1.682 31.924 30.300 -0.097 0.000 1.191 169 R HN 0.298 nan 8.270 nan 0.000 0.471 170 A N 1.528 124.277 122.820 -0.119 0.000 2.310 170 A HA 0.578 4.898 4.320 -0.000 0.000 0.299 170 A C -0.735 176.735 177.584 -0.190 0.000 1.147 170 A CA -0.552 51.406 52.037 -0.133 0.000 0.818 170 A CB 0.916 19.848 19.000 -0.113 0.000 1.096 170 A HN 0.388 nan 8.150 nan 0.000 0.495 171 V N 4.772 124.558 119.914 -0.213 0.000 2.407 171 V HA 0.352 4.472 4.120 -0.000 0.000 0.278 171 V C -1.603 174.399 176.094 -0.154 0.000 1.037 171 V CA -1.012 61.106 62.300 -0.302 0.000 0.900 171 V CB 0.944 32.547 31.823 -0.366 0.000 0.983 171 V HN 0.943 nan 8.190 nan 0.000 0.459 172 P HA 0.343 nan 4.420 nan 0.000 0.277 172 P C -0.423 176.914 177.300 0.063 0.000 1.276 172 P CA -0.402 62.692 63.100 -0.011 0.000 0.788 172 P CB 0.764 32.481 31.700 0.027 0.000 1.114 173 A N 0.430 123.282 122.820 0.053 0.000 2.445 173 A HA 0.185 4.505 4.320 -0.000 0.000 0.242 173 A C 0.700 178.341 177.584 0.096 0.000 1.075 173 A CA 0.189 52.264 52.037 0.064 0.000 0.777 173 A CB -0.784 18.240 19.000 0.040 0.000 1.013 173 A HN 0.740 nan 8.150 nan 0.000 0.493 174 D N -1.137 119.320 120.400 0.095 0.000 3.059 174 D HA -0.197 4.443 4.640 -0.000 0.000 0.213 174 D C -0.150 176.210 176.300 0.101 0.000 1.144 174 D CA 1.569 55.614 54.000 0.077 0.000 0.975 174 D CB -1.880 38.939 40.800 0.030 0.000 1.125 174 D HN 0.775 nan 8.370 nan 0.000 0.412 175 W N 3.105 124.393 121.300 -0.021 0.000 2.314 175 W HA 0.141 4.801 4.660 -0.000 0.000 0.339 175 W C -1.468 175.041 176.519 -0.016 0.000 1.293 175 W CA -0.582 56.749 57.345 -0.022 0.000 1.288 175 W CB 0.551 29.999 29.460 -0.021 0.000 1.186 175 W HN -0.102 nan 8.180 nan 0.000 0.566 176 P HA 0.061 nan 4.420 nan 0.000 0.254 176 P C -0.512 176.444 177.300 -0.573 0.000 1.494 176 P CA 0.465 62.706 63.100 -1.432 0.000 0.961 176 P CB 0.256 31.002 31.700 -1.590 0.000 1.493 177 N N 0.478 119.009 118.700 -0.283 0.000 2.467 177 N HA 0.052 4.792 4.740 -0.000 0.000 0.278 177 N C 0.055 175.518 175.510 -0.077 0.000 1.306 177 N CA -0.185 52.769 53.050 -0.159 0.000 0.905 177 N CB -0.101 38.309 38.487 -0.128 0.000 1.236 177 N HN 0.234 nan 8.380 nan 0.000 0.509 178 N N 1.091 119.764 118.700 -0.045 0.000 2.454 178 N HA -0.035 4.705 4.740 -0.000 0.000 0.254 178 N C 0.623 176.107 175.510 -0.043 0.000 1.228 178 N CA 0.437 53.480 53.050 -0.011 0.000 0.900 178 N CB 1.142 39.644 38.487 0.024 0.000 1.089 178 N HN 0.193 nan 8.380 nan 0.000 0.449 179 E N 2.391 122.569 120.200 -0.036 0.000 2.274 179 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 179 E C 1.336 177.893 176.600 -0.072 0.000 0.996 179 E CA 0.869 57.241 56.400 -0.046 0.000 0.840 179 E CB 0.288 29.969 29.700 -0.032 0.000 0.772 179 E HN 0.651 nan 8.360 nan 0.000 0.491 180 I N 0.292 120.805 120.570 -0.095 0.000 2.364 180 I HA -0.069 4.100 4.170 -0.000 0.000 0.241 180 I C 2.198 178.155 176.117 -0.267 0.000 1.082 180 I CA 0.773 61.969 61.300 -0.173 0.000 1.401 180 I CB 0.024 37.915 38.000 -0.182 0.000 1.126 180 I HN 0.086 nan 8.210 nan 0.000 0.429 181 I N -2.129 118.251 120.570 -0.316 0.000 4.082 181 I HA 0.540 4.710 4.170 -0.000 0.000 0.337 181 I C 1.307 177.324 176.117 -0.166 0.000 1.352 181 I CA 0.252 61.264 61.300 -0.481 0.000 1.097 181 I CB 0.231 37.584 38.000 -1.078 0.000 1.048 181 I HN 0.318 nan 8.210 nan 0.000 0.393 182 G N 3.852 112.598 108.800 -0.090 0.000 2.595 182 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.297 182 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.297 182 G C 0.613 175.493 174.900 -0.033 0.000 1.181 182 G CA 0.703 45.772 45.100 -0.052 0.000 0.963 182 G HN 0.749 nan 8.290 nan 0.000 0.541 183 E N 1.705 121.897 120.200 -0.014 0.000 2.437 183 E HA 0.443 4.793 4.350 -0.000 0.000 0.189 183 E C 1.240 178.093 176.600 0.421 0.000 1.054 183 E CA 0.237 56.648 56.400 0.019 0.000 0.874 183 E CB -0.034 29.621 29.700 -0.075 0.000 1.011 183 E HN 0.888 nan 8.360 nan 0.000 0.474 184 G N 1.374 110.359 108.800 0.309 0.000 2.491 184 G HA2 0.308 4.268 3.960 -0.000 0.000 0.238 184 G HA3 0.308 4.268 3.960 -0.000 0.000 0.238 184 G C -0.508 174.583 174.900 0.318 0.000 1.277 184 G CA -0.412 44.908 45.100 0.367 0.000 0.851 184 G HN 0.173 nan 8.290 nan 0.000 0.573 185 L N 1.715 123.111 121.223 0.288 0.000 2.341 185 L HA 0.403 4.743 4.340 -0.000 0.000 0.278 185 L C 0.013 176.943 176.870 0.100 0.000 1.005 185 L CA -0.768 54.118 54.840 0.077 0.000 0.818 185 L CB 1.963 44.016 42.059 -0.011 0.000 1.259 185 L HN 0.367 nan 8.230 nan 0.000 0.418 186 I N 3.241 123.804 120.570 -0.012 0.000 2.441 186 I HA 0.132 4.302 4.170 -0.000 0.000 0.287 186 I C 0.100 176.155 176.117 -0.104 0.000 1.049 186 I CA -0.550 60.727 61.300 -0.039 0.000 1.381 186 I CB 1.444 39.351 38.000 -0.154 0.000 1.409 186 I HN 0.212 nan 8.210 nan 0.000 0.523 187 V N 8.039 127.857 119.914 -0.160 0.000 2.555 187 V HA 0.137 4.257 4.120 -0.000 0.000 0.286 187 V C -2.017 174.000 176.094 -0.128 0.000 1.044 187 V CA -1.543 60.619 62.300 -0.232 0.000 1.026 187 V CB 0.337 31.851 31.823 -0.515 0.000 0.981 187 V HN 0.609 nan 8.190 nan 0.000 0.480 188 P HA 0.110 nan 4.420 nan 0.000 0.261 188 P C -2.304 175.005 177.300 0.015 0.000 1.183 188 P CA -0.630 62.451 63.100 -0.032 0.000 0.761 188 P CB -0.275 31.416 31.700 -0.015 0.000 0.785 189 P HA 0.151 nan 4.420 nan 0.000 0.269 189 P C -2.511 174.909 177.300 0.200 0.000 1.209 189 P CA -1.216 61.969 63.100 0.142 0.000 0.776 189 P CB -0.628 31.160 31.700 0.146 0.000 0.876 190 P HA 0.081 nan 4.420 nan 0.000 0.271 190 P C 0.953 178.416 177.300 0.271 0.000 1.216 190 P CA 0.092 63.352 63.100 0.266 0.000 0.776 190 P CB 0.180 32.060 31.700 0.299 0.000 0.881 191 T N -2.518 112.124 114.554 0.148 0.000 3.015 191 T HA 0.095 4.445 4.350 -0.000 0.000 0.250 191 T C 0.775 175.507 174.700 0.053 0.000 1.057 191 T CA 0.360 62.527 62.100 0.112 0.000 1.066 191 T CB -0.476 68.437 68.868 0.075 0.000 0.959 191 T HN 0.523 nan 8.240 nan 0.000 0.488 192 T N -0.778 113.788 114.554 0.019 0.000 2.949 192 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 192 T C 0.625 175.262 174.700 -0.106 0.000 1.034 192 T CA -0.776 61.305 62.100 -0.031 0.000 1.018 192 T CB 2.346 71.205 68.868 -0.015 0.000 1.135 192 T HN 0.047 nan 8.240 nan 0.000 0.532 193 E N -0.048 120.076 120.200 -0.127 0.000 2.152 193 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 193 E C 1.272 177.791 176.600 -0.135 0.000 0.983 193 E CA 0.828 57.115 56.400 -0.188 0.000 0.818 193 E CB 0.041 29.651 29.700 -0.150 0.000 0.758 193 E HN 0.614 nan 8.360 nan 0.000 0.467 194 D N 0.349 120.704 120.400 -0.075 0.000 2.144 194 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 194 D C 1.797 178.082 176.300 -0.024 0.000 0.978 194 D CA 0.829 54.803 54.000 -0.044 0.000 0.833 194 D CB -0.083 40.702 40.800 -0.025 0.000 0.961 194 D HN 0.140 nan 8.370 nan 0.000 0.470 195 Q N 0.086 119.878 119.800 -0.014 0.000 2.046 195 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 195 Q C 2.044 178.071 176.000 0.044 0.000 0.975 195 Q CA 1.332 57.152 55.803 0.028 0.000 0.836 195 Q CB -0.010 28.758 28.738 0.049 0.000 0.896 195 Q HN 0.201 nan 8.270 nan 0.000 0.428 196 A N 0.816 123.625 122.820 -0.018 0.000 1.933 196 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 196 A C 2.026 179.599 177.584 -0.019 0.000 1.175 196 A CA 1.528 53.547 52.037 -0.030 0.000 0.628 196 A CB -0.533 18.178 19.000 -0.482 0.000 0.814 196 A HN 0.339 nan 8.150 nan 0.000 0.444 197 R N -0.520 119.942 120.500 -0.064 0.000 2.070 197 R HA -0.080 4.260 4.340 -0.000 0.000 0.233 197 R C 2.321 178.629 176.300 0.014 0.000 1.137 197 R CA 1.455 57.536 56.100 -0.031 0.000 0.945 197 R CB -0.391 29.882 30.300 -0.045 0.000 0.845 197 R HN 0.438 nan 8.270 nan 0.000 0.430 198 A N 0.419 123.251 122.820 0.021 0.000 2.015 198 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 198 A C 2.081 179.700 177.584 0.059 0.000 1.163 198 A CA 1.378 53.435 52.037 0.033 0.000 0.646 198 A CB -0.401 18.616 19.000 0.030 0.000 0.806 198 A HN 0.278 nan 8.150 nan 0.000 0.448 199 R N -0.762 119.798 120.500 0.099 0.000 2.081 199 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 199 R C 1.977 178.354 176.300 0.129 0.000 1.131 199 R CA 1.914 58.105 56.100 0.151 0.000 0.960 199 R CB -0.337 30.094 30.300 0.219 0.000 0.856 199 R HN 0.402 nan 8.270 nan 0.000 0.436 200 M N 0.147 119.817 119.600 0.117 0.000 2.319 200 M HA -0.031 4.449 4.480 -0.000 0.000 0.265 200 M C 1.677 178.005 176.300 0.047 0.000 1.068 200 M CA 1.458 56.815 55.300 0.094 0.000 1.118 200 M CB -0.498 32.168 32.600 0.110 0.000 1.395 200 M HN 0.235 nan 8.290 nan 0.000 0.435 201 E N 0.292 120.512 120.200 0.034 0.000 2.072 201 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 201 E C 2.121 178.718 176.600 -0.005 0.000 0.982 201 E CA 1.519 57.927 56.400 0.012 0.000 0.803 201 E CB 0.035 29.741 29.700 0.009 0.000 0.755 201 E HN 0.531 nan 8.360 nan 0.000 0.453 202 S N -0.081 115.613 115.700 -0.009 0.000 2.348 202 S HA -0.098 4.372 4.470 -0.000 0.000 0.221 202 S C 1.867 176.425 174.600 -0.070 0.000 1.033 202 S CA 1.035 59.209 58.200 -0.043 0.000 1.010 202 S CB -0.611 62.555 63.200 -0.058 0.000 0.891 202 S HN 0.402 nan 8.310 nan 0.000 0.442 203 G N 1.447 110.203 108.800 -0.074 0.000 2.149 203 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.235 203 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.235 203 G C 0.489 175.289 174.900 -0.167 0.000 1.018 203 G CA 0.463 45.508 45.100 -0.092 0.000 0.728 203 G HN 0.867 nan 8.290 nan 0.000 0.508 204 Q N -1.317 118.308 119.800 -0.292 0.000 2.425 204 Q HA 0.397 4.737 4.340 -0.000 0.000 0.204 204 Q C 0.357 175.972 176.000 -0.641 0.000 0.933 204 Q CA 0.264 55.769 55.803 -0.498 0.000 0.939 204 Q CB 0.231 28.569 28.738 -0.666 0.000 1.044 204 Q HN 0.638 nan 8.270 nan 0.000 0.513 205 Y N 0.318 120.552 120.300 -0.110 0.000 2.477 205 Y HA 0.473 5.023 4.550 -0.000 0.000 0.347 205 Y C -0.208 175.517 175.900 -0.292 0.000 0.981 205 Y CA -1.624 56.363 58.100 -0.189 0.000 1.033 205 Y CB 1.493 39.879 38.460 -0.123 0.000 1.245 205 Y HN -0.165 nan 8.280 nan 0.000 0.455 206 R N 1.529 121.800 120.500 -0.382 0.000 2.643 206 R HA 0.455 4.795 4.340 -0.000 0.000 0.270 206 R C -0.466 175.470 176.300 -0.606 0.000 1.061 206 R CA -0.003 55.688 56.100 -0.682 0.000 1.107 206 R CB 0.570 30.067 30.300 -1.338 0.000 0.999 206 R HN 0.784 nan 8.270 nan 0.000 0.460 207 S N 0.847 116.365 115.700 -0.303 0.000 2.537 207 S HA 0.343 4.813 4.470 -0.000 0.000 0.270 207 S C -0.396 174.231 174.600 0.045 0.000 1.142 207 S CA -0.915 57.285 58.200 0.000 0.000 0.870 207 S CB 1.417 64.620 63.200 0.006 0.000 1.112 207 S HN 0.376 nan 8.310 nan 0.000 0.466 208 L N 0.946 122.151 121.223 -0.030 0.000 2.537 208 L HA 0.583 4.923 4.340 -0.000 0.000 0.224 208 L C 0.290 176.981 176.870 -0.299 0.000 1.065 208 L CA 0.985 55.679 54.840 -0.244 0.000 0.860 208 L CB 0.034 41.733 42.059 -0.599 0.000 1.086 208 L HN 0.889 nan 8.230 nan 0.000 0.482 209 D N -2.889 117.283 120.400 -0.379 0.000 2.692 209 D HA 0.060 4.700 4.640 -0.000 0.000 0.303 209 D C 0.194 176.306 176.300 -0.314 0.000 1.278 209 D CA -0.456 53.281 54.000 -0.438 0.000 0.852 209 D CB 0.458 40.701 40.800 -0.928 0.000 1.375 209 D HN -0.009 nan 8.370 nan 0.000 0.453 210 W N 1.048 122.302 121.300 -0.077 0.000 2.392 210 W HA -0.046 4.614 4.660 -0.000 0.000 0.279 210 W C 1.181 177.774 176.519 0.124 0.000 1.225 210 W CA 0.612 57.994 57.345 0.062 0.000 1.233 210 W CB -0.844 28.700 29.460 0.140 0.000 1.122 210 W HN 0.516 nan 8.180 nan 0.000 0.561 211 W N -1.444 119.513 121.300 -0.570 0.000 3.211 211 W HA 0.319 4.979 4.660 -0.000 0.000 0.292 211 W C -0.365 176.046 176.519 -0.180 0.000 1.268 211 W CA -0.742 56.293 57.345 -0.516 0.000 1.702 211 W CB -1.460 27.351 29.460 -1.081 0.000 1.092 211 W HN -0.196 nan 8.180 nan 0.000 0.643 212 F N 2.411 121.980 119.950 -0.635 0.000 2.363 212 F HA 0.466 4.992 4.527 -0.000 0.000 0.366 212 F C -0.771 174.961 175.800 -0.113 0.000 1.083 212 F CA -0.309 57.430 58.000 -0.435 0.000 1.176 212 F CB 0.347 38.839 39.000 -0.846 0.000 1.432 212 F HN -0.306 nan 8.300 nan 0.000 0.482 213 C N 3.406 122.835 119.300 0.214 0.000 2.634 213 C HA 0.716 5.176 4.460 -0.000 0.000 0.313 213 C C -0.925 174.217 174.990 0.253 0.000 1.198 213 C CA -0.840 58.310 59.018 0.220 0.000 1.605 213 C CB 0.662 28.419 27.740 0.028 0.000 2.196 213 C HN 0.978 nan 8.230 nan 0.000 0.486 214 W N 2.594 123.897 121.300 0.005 0.000 2.988 214 W HA 0.804 5.463 4.660 -0.000 0.000 0.355 214 W C -1.544 175.023 176.519 0.080 0.000 1.233 214 W CA -0.510 56.830 57.345 -0.008 0.000 1.176 214 W CB 0.726 30.226 29.460 0.067 0.000 1.477 214 W HN 0.670 nan 8.180 nan 0.000 0.582 215 D N -0.830 119.669 120.400 0.166 0.000 2.768 215 D HA 0.352 4.991 4.640 -0.000 0.000 0.327 215 D C -0.937 175.518 176.300 0.259 0.000 1.302 215 D CA -0.362 53.697 54.000 0.099 0.000 0.897 215 D CB 1.011 41.901 40.800 0.151 0.000 1.420 215 D HN 0.536 nan 8.370 nan 0.000 0.494 216 T N -2.291 112.375 114.554 0.186 0.000 3.427 216 T HA 0.458 4.808 4.350 -0.000 0.000 0.306 216 T C -1.912 172.872 174.700 0.141 0.000 1.733 216 T CA -0.958 61.259 62.100 0.195 0.000 1.599 216 T CB 0.660 69.634 68.868 0.177 0.000 0.964 216 T HN 0.234 nan 8.240 nan 0.000 0.701 217 P HA 0.296 nan 4.420 nan 0.000 0.235 217 P C 0.638 177.994 177.300 0.093 0.000 1.177 217 P CA -0.060 63.099 63.100 0.097 0.000 0.785 217 P CB 0.002 31.753 31.700 0.085 0.000 0.885 218 A N 1.141 124.036 122.820 0.125 0.000 2.425 218 A HA 0.406 4.726 4.320 -0.000 0.000 0.249 218 A C 0.821 178.473 177.584 0.115 0.000 1.084 218 A CA -0.123 51.996 52.037 0.137 0.000 0.781 218 A CB -0.122 19.025 19.000 0.244 0.000 1.019 218 A HN 0.315 nan 8.150 nan 0.000 0.490 219 S N 2.270 118.021 115.700 0.085 0.000 2.593 219 S HA 0.212 4.682 4.470 -0.000 0.000 0.269 219 S C 1.083 175.711 174.600 0.046 0.000 1.334 219 S CA -0.256 57.977 58.200 0.055 0.000 1.015 219 S CB 0.640 63.862 63.200 0.037 0.000 0.912 219 S HN 0.704 nan 8.310 nan 0.000 0.541 220 R N 0.873 121.386 120.500 0.021 0.000 2.103 220 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 220 R C 1.527 177.813 176.300 -0.024 0.000 1.142 220 R CA 1.959 58.057 56.100 -0.005 0.000 0.960 220 R CB -0.632 29.661 30.300 -0.011 0.000 0.858 220 R HN 0.704 nan 8.270 nan 0.000 0.439 221 D N 0.799 121.188 120.400 -0.017 0.000 2.103 221 D HA -0.171 4.469 4.640 -0.000 0.000 0.190 221 D C 1.519 177.797 176.300 -0.038 0.000 0.997 221 D CA 1.313 55.294 54.000 -0.032 0.000 0.833 221 D CB -0.432 40.357 40.800 -0.019 0.000 0.961 221 D HN 0.172 nan 8.370 nan 0.000 0.447 222 D N 0.362 120.765 120.400 0.005 0.000 2.123 222 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 222 D C 2.336 178.658 176.300 0.036 0.000 0.992 222 D CA 0.488 54.516 54.000 0.046 0.000 0.833 222 D CB -0.295 40.572 40.800 0.112 0.000 0.954 222 D HN 0.079 nan 8.370 nan 0.000 0.455 223 V N 1.254 121.169 119.914 0.001 0.000 2.307 223 V HA -0.198 3.921 4.120 -0.000 0.000 0.245 223 V C 2.311 178.249 176.094 -0.260 0.000 1.045 223 V CA 1.585 63.786 62.300 -0.166 0.000 1.024 223 V CB -0.402 31.343 31.823 -0.130 0.000 0.651 223 V HN 0.199 nan 8.190 nan 0.000 0.449 224 E N -0.349 119.741 120.200 -0.182 0.000 2.150 224 E HA -0.251 4.098 4.350 -0.000 0.000 0.193 224 E C 2.206 178.649 176.600 -0.263 0.000 0.985 224 E CA 1.132 57.412 56.400 -0.199 0.000 0.814 224 E CB -0.036 29.581 29.700 -0.139 0.000 0.752 224 E HN 0.666 nan 8.360 nan 0.000 0.466 225 E N 0.439 120.481 120.200 -0.263 0.000 2.152 225 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 225 E C 1.943 178.080 176.600 -0.772 0.000 0.983 225 E CA 0.767 56.929 56.400 -0.396 0.000 0.818 225 E CB 0.059 29.617 29.700 -0.236 0.000 0.758 225 E HN 0.205 nan 8.360 nan 0.000 0.467 226 A N 0.944 123.463 122.820 -0.502 0.000 1.897 226 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 226 A C 2.127 179.457 177.584 -0.424 0.000 1.181 226 A CA 1.210 52.990 52.037 -0.429 0.000 0.620 226 A CB -0.361 18.554 19.000 -0.142 0.000 0.821 226 A HN 0.121 nan 8.150 nan 0.000 0.443 227 R N -0.592 119.675 120.500 -0.388 0.000 2.115 227 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 227 R C 2.316 178.470 176.300 -0.244 0.000 1.111 227 R CA 1.088 57.020 56.100 -0.281 0.000 0.976 227 R CB -0.188 29.954 30.300 -0.262 0.000 0.870 227 R HN 0.500 nan 8.270 nan 0.000 0.445 228 R N -0.830 119.466 120.500 -0.341 0.000 2.117 228 R HA -0.195 4.145 4.340 -0.000 0.000 0.243 228 R C 1.971 178.187 176.300 -0.141 0.000 1.143 228 R CA 2.139 58.080 56.100 -0.265 0.000 0.968 228 R CB -0.343 29.756 30.300 -0.334 0.000 0.863 228 R HN 0.409 nan 8.270 nan 0.000 0.444 229 Y N 0.285 120.526 120.300 -0.097 0.000 2.114 229 Y HA -0.217 4.332 4.550 -0.000 0.000 0.284 229 Y C 2.290 178.140 175.900 -0.084 0.000 1.143 229 Y CA 0.597 58.636 58.100 -0.101 0.000 1.135 229 Y CB -0.243 38.151 38.460 -0.110 0.000 0.980 229 Y HN -0.001 nan 8.280 nan 0.000 0.499 230 L N -0.134 121.132 121.223 0.072 0.000 2.141 230 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 230 L C 2.635 179.498 176.870 -0.011 0.000 1.094 230 L CA 1.045 55.896 54.840 0.018 0.000 0.763 230 L CB -0.470 41.584 42.059 -0.008 0.000 0.908 230 L HN 0.192 nan 8.230 nan 0.000 0.437 231 R N 0.668 121.148 120.500 -0.034 0.000 2.081 231 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 231 R C 2.490 178.778 176.300 -0.021 0.000 1.131 231 R CA 1.569 57.646 56.100 -0.038 0.000 0.960 231 R CB -0.132 30.133 30.300 -0.059 0.000 0.856 231 R HN 0.191 nan 8.270 nan 0.000 0.436 232 R N -0.061 120.434 120.500 -0.009 0.000 2.096 232 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 232 R C 2.002 178.299 176.300 -0.003 0.000 1.127 232 R CA 1.532 57.632 56.100 -0.001 0.000 0.968 232 R CB -0.260 30.049 30.300 0.015 0.000 0.861 232 R HN 0.311 nan 8.270 nan 0.000 0.440 233 A N 0.145 122.964 122.820 -0.003 0.000 2.015 233 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 233 A C 2.153 179.733 177.584 -0.007 0.000 1.163 233 A CA 1.432 53.463 52.037 -0.009 0.000 0.646 233 A CB -0.406 18.588 19.000 -0.009 0.000 0.806 233 A HN 0.516 nan 8.150 nan 0.000 0.448 234 A N -0.502 122.313 122.820 -0.007 0.000 2.081 234 A HA 0.164 4.484 4.320 -0.000 0.000 0.214 234 A C 0.817 178.397 177.584 -0.007 0.000 1.158 234 A CA -0.026 52.007 52.037 -0.008 0.000 0.724 234 A CB -0.104 18.888 19.000 -0.012 0.000 0.826 234 A HN 0.548 nan 8.150 nan 0.000 0.463 235 E N 0.987 121.183 120.200 -0.007 0.000 2.366 235 E HA 0.173 4.523 4.350 -0.000 0.000 0.266 235 E C -0.186 176.414 176.600 0.001 0.000 1.015 235 E CA -0.361 56.037 56.400 -0.004 0.000 0.906 235 E CB 0.575 30.272 29.700 -0.006 0.000 0.979 235 E HN 0.285 nan 8.360 nan 0.000 0.443 236 K N 5.277 125.679 120.400 0.003 0.000 2.412 236 K HA 0.103 4.423 4.320 -0.000 0.000 0.284 236 K C -2.412 174.196 176.600 0.013 0.000 1.046 236 K CA -1.077 55.215 56.287 0.009 0.000 0.999 236 K CB 0.271 32.777 32.500 0.009 0.000 0.941 236 K HN 0.081 nan 8.250 nan 0.000 0.474 237 P HA 0.143 nan 4.420 nan 0.000 0.271 237 P C -1.355 175.962 177.300 0.028 0.000 1.216 237 P CA -0.392 62.723 63.100 0.025 0.000 0.771 237 P CB 1.341 33.061 31.700 0.034 0.000 0.864 238 A N 3.136 125.970 122.820 0.024 0.000 2.260 238 A HA 0.492 4.812 4.320 -0.000 0.000 0.308 238 A C 0.003 177.603 177.584 0.028 0.000 1.254 238 A CA -0.574 51.477 52.037 0.023 0.000 0.874 238 A CB -0.156 18.853 19.000 0.015 0.000 1.153 238 A HN 0.648 nan 8.150 nan 0.000 0.527 239 K N 2.216 122.636 120.400 0.034 0.000 6.568 239 K HA -0.104 4.216 4.320 -0.000 0.000 0.743 239 K C -1.216 175.419 176.600 0.057 0.000 1.943 239 K CA 0.106 56.414 56.287 0.034 0.000 1.677 239 K CB -1.227 31.283 32.500 0.016 0.000 1.940 239 K HN 0.720 nan 8.250 nan 0.000 0.318 240 L N 5.495 126.776 121.223 0.097 0.000 2.395 240 L HA 0.176 4.515 4.340 -0.000 0.000 0.269 240 L C 1.999 178.955 176.870 0.143 0.000 1.133 240 L CA -0.756 54.178 54.840 0.156 0.000 0.812 240 L CB 0.484 42.712 42.059 0.283 0.000 1.125 240 L HN 0.587 nan 8.230 nan 0.000 0.452 241 L N 1.824 123.134 121.223 0.145 0.000 2.362 241 L HA -0.126 4.214 4.340 -0.000 0.000 0.219 241 L C 0.998 177.943 176.870 0.124 0.000 1.134 241 L CA 0.614 55.518 54.840 0.106 0.000 0.807 241 L CB -0.534 41.584 42.059 0.098 0.000 0.927 241 L HN 0.589 nan 8.230 nan 0.000 0.447 242 Y N 0.000 120.324 120.300 0.040 0.000 2.660 242 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 242 Y CA 0.000 58.127 58.100 0.045 0.000 1.940 242 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758