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 1ymh_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSRTRK NYLAWYQQKP GQSPKVLIYW DATA SEQUENCE ASTRESGVPD RFTGRGSGTD FTLTISSVQA EDQAVYYcKQ AYIPPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.317 176.300 0.028 0.000 2.045 1 D CA 0.000 54.011 54.000 0.017 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 I N 0.999 121.590 120.570 0.035 0.000 2.587 2 I HA 0.112 4.281 4.170 -0.001 0.000 0.284 2 I C 0.177 176.310 176.117 0.025 0.000 1.134 2 I CA -0.045 61.282 61.300 0.045 0.000 1.410 2 I CB 0.357 38.399 38.000 0.070 0.000 1.392 2 I HN -0.025 nan 8.210 nan 0.000 0.545 3 V N 8.056 127.988 119.914 0.031 0.000 2.398 3 V HA 0.380 4.499 4.120 -0.001 0.000 0.286 3 V C 0.233 176.347 176.094 0.034 0.000 1.026 3 V CA -0.602 61.717 62.300 0.032 0.000 0.868 3 V CB 1.672 33.516 31.823 0.036 0.000 0.982 3 V HN 0.570 nan 8.190 nan 0.000 0.443 4 M N 3.737 123.358 119.600 0.035 0.000 2.167 4 M HA 0.463 4.943 4.480 -0.001 0.000 0.333 4 M C -0.269 176.062 176.300 0.051 0.000 1.030 4 M CA -0.003 55.316 55.300 0.032 0.000 0.963 4 M CB 1.310 33.916 32.600 0.009 0.000 1.589 4 M HN 0.518 nan 8.290 nan 0.000 0.431 5 S N 2.958 118.691 115.700 0.056 0.000 2.473 5 S HA 0.597 5.067 4.470 -0.001 0.000 0.307 5 S C -0.581 174.066 174.600 0.078 0.000 1.094 5 S CA -0.599 57.641 58.200 0.066 0.000 1.070 5 S CB 1.876 65.113 63.200 0.062 0.000 1.019 5 S HN 0.587 nan 8.310 nan 0.000 0.480 6 Q N 1.392 121.242 119.800 0.084 0.000 2.365 6 Q HA 0.671 5.011 4.340 -0.001 0.000 0.269 6 Q C -1.295 174.767 176.000 0.103 0.000 1.061 6 Q CA -0.626 55.242 55.803 0.108 0.000 0.816 6 Q CB 2.219 31.024 28.738 0.112 0.000 1.325 6 Q HN 0.580 nan 8.270 nan 0.000 0.446 7 S N 2.090 117.863 115.700 0.123 0.000 2.540 7 S HA 0.618 5.088 4.470 -0.001 0.000 0.275 7 S C -2.583 172.075 174.600 0.097 0.000 1.123 7 S CA -1.013 57.244 58.200 0.094 0.000 0.907 7 S CB 1.982 65.232 63.200 0.083 0.000 1.081 7 S HN 0.385 nan 8.310 nan 0.000 0.476 8 P HA 0.380 nan 4.420 nan 0.000 0.310 8 P C 0.484 177.817 177.300 0.055 0.000 1.309 8 P CA -0.605 62.528 63.100 0.055 0.000 0.769 8 P CB 0.433 32.156 31.700 0.039 0.000 1.327 9 S N -2.385 113.342 115.700 0.044 0.000 2.528 9 S HA 0.176 4.646 4.470 -0.001 0.000 0.219 9 S C 0.468 175.091 174.600 0.039 0.000 0.985 9 S CA 0.336 58.561 58.200 0.041 0.000 0.914 9 S CB -0.813 62.408 63.200 0.035 0.000 0.776 9 S HN 0.597 nan 8.310 nan 0.000 0.526 10 S N -0.315 115.409 115.700 0.040 0.000 2.552 10 S HA 0.705 5.175 4.470 -0.001 0.000 0.272 10 S C -1.429 173.196 174.600 0.042 0.000 1.150 10 S CA -0.991 57.236 58.200 0.045 0.000 0.849 10 S CB 1.188 64.413 63.200 0.043 0.000 1.113 10 S HN 0.282 nan 8.310 nan 0.000 0.458 11 L N 0.943 122.194 121.223 0.048 0.000 2.434 11 L HA 0.886 5.226 4.340 -0.001 0.000 0.260 11 L C -0.972 175.930 176.870 0.054 0.000 0.983 11 L CA -0.888 53.974 54.840 0.037 0.000 0.820 11 L CB 2.273 44.344 42.059 0.020 0.000 1.361 11 L HN 1.141 nan 8.230 nan 0.000 0.410 12 A N 3.224 126.077 122.820 0.054 0.000 2.353 12 A HA 0.840 5.159 4.320 -0.001 0.000 0.299 12 A C -1.297 176.322 177.584 0.059 0.000 1.089 12 A CA -0.397 51.688 52.037 0.080 0.000 0.736 12 A CB 1.644 20.710 19.000 0.111 0.000 1.195 12 A HN 0.367 nan 8.150 nan 0.000 0.447 13 V N 0.760 120.702 119.914 0.047 0.000 3.167 13 V HA 0.687 4.807 4.120 -0.001 0.000 0.310 13 V C 0.284 176.384 176.094 0.011 0.000 1.207 13 V CA -0.643 61.667 62.300 0.018 0.000 1.059 13 V CB 2.400 34.219 31.823 -0.007 0.000 1.079 13 V HN 0.874 nan 8.190 nan 0.000 0.446 14 S N 0.410 116.104 115.700 -0.010 0.000 2.621 14 S HA 0.803 5.273 4.470 -0.001 0.000 0.302 14 S C 0.043 174.620 174.600 -0.038 0.000 1.093 14 S CA -0.096 58.087 58.200 -0.028 0.000 1.017 14 S CB 1.736 64.921 63.200 -0.025 0.000 1.077 14 S HN 1.143 nan 8.310 nan 0.000 0.517 15 A N 0.535 123.327 122.820 -0.046 0.000 2.406 15 A HA 0.554 4.873 4.320 -0.001 0.000 0.243 15 A C 1.534 179.090 177.584 -0.047 0.000 1.082 15 A CA 0.347 52.355 52.037 -0.047 0.000 0.786 15 A CB -1.020 17.952 19.000 -0.047 0.000 1.029 15 A HN 1.758 nan 8.150 nan 0.000 0.495 16 G N 0.155 108.924 108.800 -0.052 0.000 2.412 16 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.252 16 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.252 16 G C 0.326 175.189 174.900 -0.061 0.000 1.038 16 G CA 0.903 45.970 45.100 -0.054 0.000 0.628 16 G HN 0.934 nan 8.290 nan 0.000 0.531 17 E N 0.747 120.912 120.200 -0.058 0.000 2.404 17 E HA 0.393 4.742 4.350 -0.001 0.000 0.261 17 E C 0.334 176.886 176.600 -0.081 0.000 1.074 17 E CA -0.171 56.193 56.400 -0.059 0.000 0.917 17 E CB 0.531 30.203 29.700 -0.046 0.000 0.965 17 E HN 0.272 nan 8.360 nan 0.000 0.433 18 K N 1.849 122.202 120.400 -0.080 0.000 2.248 18 K HA 0.228 4.547 4.320 -0.001 0.000 0.281 18 K C -1.116 175.424 176.600 -0.100 0.000 1.054 18 K CA -0.331 55.895 56.287 -0.101 0.000 0.903 18 K CB 1.132 33.580 32.500 -0.087 0.000 1.077 18 K HN 0.173 nan 8.250 nan 0.000 0.474 19 V N 3.923 123.756 119.914 -0.134 0.000 2.472 19 V HA 0.425 4.545 4.120 -0.001 0.000 0.290 19 V C -0.875 175.127 176.094 -0.154 0.000 1.037 19 V CA -0.035 62.185 62.300 -0.134 0.000 0.908 19 V CB 1.939 33.665 31.823 -0.162 0.000 0.985 19 V HN 0.814 nan 8.190 nan 0.000 0.454 20 T N 7.930 122.413 114.554 -0.119 0.000 2.879 20 T HA 0.569 4.918 4.350 -0.001 0.000 0.290 20 T C -0.588 174.062 174.700 -0.083 0.000 0.993 20 T CA -0.277 61.755 62.100 -0.115 0.000 0.975 20 T CB 1.330 70.158 68.868 -0.066 0.000 0.981 20 T HN 0.647 nan 8.240 nan 0.000 0.439 21 M N 2.640 122.178 119.600 -0.102 0.000 2.456 21 M HA 0.577 5.056 4.480 -0.001 0.000 0.324 21 M C -0.187 176.199 176.300 0.144 0.000 1.124 21 M CA -0.567 54.734 55.300 0.002 0.000 0.959 21 M CB 2.088 34.645 32.600 -0.072 0.000 1.692 21 M HN 0.685 nan 8.290 nan 0.000 0.444 22 S N 0.884 116.722 115.700 0.229 0.000 2.568 22 S HA 0.776 5.246 4.470 -0.001 0.000 0.302 22 S C -1.142 173.679 174.600 0.369 0.000 1.082 22 S CA -0.912 57.461 58.200 0.289 0.000 1.009 22 S CB 1.942 65.242 63.200 0.165 0.000 1.069 22 S HN 0.870 nan 8.310 nan 0.000 0.500 23 c N 2.292 121.123 118.600 0.385 0.000 2.446 23 c HA 0.651 5.220 4.570 -0.001 0.000 0.329 23 c C -1.181 173.062 174.090 0.256 0.000 1.166 23 c CA -0.473 55.995 56.329 0.232 0.000 1.341 23 c CB 0.145 42.685 42.510 0.050 0.000 1.970 23 c HN 1.001 nan 8.230 nan 0.000 0.452 24 K N 4.089 124.591 120.400 0.170 0.000 2.358 24 K HA 0.483 4.803 4.320 -0.001 0.000 0.260 24 K C -0.177 176.496 176.600 0.121 0.000 0.956 24 K CA -0.056 56.328 56.287 0.161 0.000 0.834 24 K CB 1.897 34.459 32.500 0.103 0.000 1.102 24 K HN 0.788 nan 8.250 nan 0.000 0.431 25 S N 0.721 116.511 115.700 0.150 0.000 2.523 25 S HA 0.014 4.483 4.470 -0.001 0.000 0.275 25 S C 1.349 175.991 174.600 0.070 0.000 1.281 25 S CA -0.429 57.829 58.200 0.097 0.000 1.050 25 S CB 1.445 64.707 63.200 0.103 0.000 0.937 25 S HN 0.679 nan 8.310 nan 0.000 0.492 26 S N 3.833 119.564 115.700 0.053 0.000 2.423 26 S HA -0.300 4.170 4.470 -0.001 0.000 0.238 26 S C 1.427 176.050 174.600 0.039 0.000 1.028 26 S CA 1.187 59.412 58.200 0.042 0.000 1.000 26 S CB -0.854 62.369 63.200 0.040 0.000 0.797 26 S HN 0.995 nan 8.310 nan 0.000 0.487 27 R N -0.719 119.781 120.500 0.001 0.000 1.384 27 R HA -0.201 4.139 4.340 -0.001 0.000 0.053 27 R C 1.796 178.089 176.300 -0.012 0.000 0.951 27 R CA 2.426 58.530 56.100 0.006 0.000 1.970 27 R CB -2.548 27.773 30.300 0.033 0.000 0.294 27 R HN 0.561 nan 8.270 nan 0.000 0.723 28 T N -0.053 114.483 114.554 -0.030 0.000 2.985 28 T HA 0.085 4.434 4.350 -0.001 0.000 0.266 28 T C 0.513 175.117 174.700 -0.161 0.000 1.076 28 T CA 1.066 63.127 62.100 -0.064 0.000 1.135 28 T CB -0.062 68.782 68.868 -0.040 0.000 0.890 28 T HN 0.409 nan 8.240 nan 0.000 0.480 29 R N 0.045 120.442 120.500 -0.172 0.000 3.774 29 R HA -0.091 4.249 4.340 -0.001 0.000 0.320 29 R C -0.911 175.230 176.300 -0.264 0.000 1.175 29 R CA 0.580 56.569 56.100 -0.185 0.000 0.849 29 R CB -1.135 29.078 30.300 -0.146 0.000 1.365 29 R HN 0.178 nan 8.270 nan 0.000 0.502 30 K N 0.522 120.715 120.400 -0.344 0.000 2.513 30 K HA 0.332 4.651 4.320 -0.001 0.000 0.251 30 K C -0.911 175.492 176.600 -0.328 0.000 0.939 30 K CA -0.983 55.039 56.287 -0.441 0.000 0.793 30 K CB 1.699 33.683 32.500 -0.861 0.000 1.241 30 K HN -0.003 nan 8.250 nan 0.000 0.431 31 N N 1.151 119.804 118.700 -0.078 0.000 2.455 31 N HA 0.229 4.968 4.740 -0.001 0.000 0.280 31 N C -0.790 174.851 175.510 0.219 0.000 1.055 31 N CA -0.192 52.868 53.050 0.016 0.000 0.961 31 N CB 0.598 39.234 38.487 0.248 0.000 1.121 31 N HN 0.382 nan 8.380 nan 0.000 0.476 32 Y N 2.458 122.836 120.300 0.130 0.000 2.821 32 Y HA 0.314 4.863 4.550 -0.001 0.000 0.331 32 Y C -0.460 175.458 175.900 0.030 0.000 1.251 32 Y CA -0.799 57.410 58.100 0.181 0.000 1.494 32 Y CB 0.335 38.931 38.460 0.227 0.000 1.493 32 Y HN 0.294 nan 8.280 nan 0.000 0.496 33 L N 2.427 123.728 121.223 0.131 0.000 2.409 33 L HA 0.871 5.210 4.340 -0.001 0.000 0.272 33 L C -1.107 175.718 176.870 -0.076 0.000 0.980 33 L CA -0.414 54.316 54.840 -0.184 0.000 0.826 33 L CB 1.573 43.156 42.059 -0.794 0.000 1.268 33 L HN 0.315 nan 8.230 nan 0.000 0.407 34 A N 3.616 126.352 122.820 -0.141 0.000 2.475 34 A HA 0.797 5.116 4.320 -0.001 0.000 0.301 34 A C -2.111 175.372 177.584 -0.168 0.000 1.059 34 A CA -0.469 51.525 52.037 -0.072 0.000 0.710 34 A CB 0.858 19.848 19.000 -0.016 0.000 1.288 34 A HN 0.700 nan 8.150 nan 0.000 0.408 35 W N 0.250 121.461 121.300 -0.148 0.000 2.606 35 W HA 0.690 5.350 4.660 -0.001 0.000 0.332 35 W C -0.933 175.423 176.519 -0.273 0.000 1.052 35 W CA 0.039 57.363 57.345 -0.035 0.000 1.223 35 W CB 1.504 31.000 29.460 0.061 0.000 1.383 35 W HN 0.635 nan 8.180 nan 0.000 0.524 36 Y N 0.795 121.352 120.300 0.428 0.000 2.562 36 Y HA 0.397 4.947 4.550 -0.001 0.000 0.343 36 Y C -0.040 175.978 175.900 0.198 0.000 1.025 36 Y CA -1.327 56.929 58.100 0.260 0.000 1.082 36 Y CB 2.092 40.681 38.460 0.215 0.000 1.264 36 Y HN 0.305 nan 8.280 nan 0.000 0.478 37 Q N 2.008 121.891 119.800 0.139 0.000 2.345 37 Q HA 0.474 4.814 4.340 -0.001 0.000 0.268 37 Q C -1.627 174.326 176.000 -0.078 0.000 1.054 37 Q CA -0.925 54.761 55.803 -0.196 0.000 0.835 37 Q CB 2.168 30.727 28.738 -0.297 0.000 1.339 37 Q HN 0.781 nan 8.270 nan 0.000 0.447 38 Q N 3.042 122.772 119.800 -0.116 0.000 2.269 38 Q HA 0.364 4.704 4.340 -0.001 0.000 0.263 38 Q C -1.645 174.332 176.000 -0.039 0.000 0.983 38 Q CA -0.515 55.273 55.803 -0.025 0.000 0.777 38 Q CB 1.609 30.383 28.738 0.060 0.000 1.273 38 Q HN 0.549 nan 8.270 nan 0.000 0.440 39 K N 3.333 123.710 120.400 -0.037 0.000 2.090 39 K HA 0.492 4.811 4.320 -0.001 0.000 0.249 39 K C -2.492 174.104 176.600 -0.008 0.000 0.995 39 K CA -2.038 54.236 56.287 -0.021 0.000 0.914 39 K CB 0.839 33.326 32.500 -0.022 0.000 1.057 39 K HN 0.419 nan 8.250 nan 0.000 0.462 40 P HA -0.075 nan 4.420 nan 0.000 0.260 40 P C 0.305 177.602 177.300 -0.005 0.000 1.185 40 P CA 1.163 64.266 63.100 0.006 0.000 0.763 40 P CB 0.285 31.991 31.700 0.010 0.000 0.776 41 G N 1.956 110.751 108.800 -0.008 0.000 2.176 41 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.232 41 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.232 41 G C 0.069 174.954 174.900 -0.025 0.000 0.986 41 G CA -0.321 44.770 45.100 -0.015 0.000 0.643 41 G HN 0.551 nan 8.290 nan 0.000 0.522 42 Q N -0.068 119.715 119.800 -0.028 0.000 2.486 42 Q HA 0.681 5.021 4.340 -0.001 0.000 0.274 42 Q C 0.295 176.264 176.000 -0.052 0.000 1.076 42 Q CA -0.237 55.545 55.803 -0.036 0.000 0.872 42 Q CB 1.654 30.374 28.738 -0.030 0.000 1.383 42 Q HN 0.590 nan 8.270 nan 0.000 0.478 43 S N 0.034 115.700 115.700 -0.056 0.000 2.610 43 S HA 0.507 4.976 4.470 -0.001 0.000 0.273 43 S C -2.451 172.107 174.600 -0.069 0.000 1.274 43 S CA -1.116 57.038 58.200 -0.077 0.000 1.023 43 S CB 0.659 63.818 63.200 -0.069 0.000 0.962 43 S HN 0.218 nan 8.310 nan 0.000 0.523 44 P HA 0.331 nan 4.420 nan 0.000 0.272 44 P C -0.989 176.330 177.300 0.031 0.000 1.240 44 P CA -0.475 62.595 63.100 -0.050 0.000 0.791 44 P CB 0.348 31.932 31.700 -0.194 0.000 0.978 45 K N -0.116 120.364 120.400 0.133 0.000 2.523 45 K HA 0.534 4.853 4.320 -0.001 0.000 0.257 45 K C -1.509 175.223 176.600 0.220 0.000 0.932 45 K CA -1.009 55.370 56.287 0.153 0.000 0.812 45 K CB 1.871 34.400 32.500 0.048 0.000 1.326 45 K HN 0.160 nan 8.250 nan 0.000 0.433 46 V N 5.333 125.353 119.914 0.177 0.000 2.686 46 V HA 0.198 4.318 4.120 -0.001 0.000 0.295 46 V C 0.442 176.497 176.094 -0.065 0.000 1.055 46 V CA -0.113 62.146 62.300 -0.068 0.000 1.050 46 V CB 0.787 32.565 31.823 -0.076 0.000 0.984 46 V HN 0.894 nan 8.190 nan 0.000 0.482 47 L N 5.727 126.891 121.223 -0.099 0.000 2.445 47 L HA 0.411 4.750 4.340 -0.001 0.000 0.207 47 L C -0.211 176.633 176.870 -0.043 0.000 1.053 47 L CA 0.251 55.026 54.840 -0.110 0.000 0.841 47 L CB 0.394 42.386 42.059 -0.113 0.000 1.074 47 L HN 0.401 nan 8.230 nan 0.000 0.479 48 I N -0.430 120.147 120.570 0.011 0.000 2.656 48 I HA 0.292 4.461 4.170 -0.001 0.000 0.292 48 I C -1.031 175.121 176.117 0.060 0.000 1.144 48 I CA -0.724 60.590 61.300 0.025 0.000 1.038 48 I CB 1.785 39.879 38.000 0.157 0.000 1.244 48 I HN -0.001 nan 8.210 nan 0.000 0.420 49 Y N 1.697 122.009 120.300 0.021 0.000 2.633 49 Y HA 0.672 5.221 4.550 -0.001 0.000 0.339 49 Y C -0.591 175.437 175.900 0.214 0.000 1.045 49 Y CA -1.479 56.625 58.100 0.006 0.000 1.098 49 Y CB 0.681 39.044 38.460 -0.162 0.000 1.296 49 Y HN 0.547 nan 8.280 nan 0.000 0.494 50 W N 1.125 122.609 121.300 0.307 0.000 5.121 50 W HA -0.253 4.407 4.660 -0.000 0.000 0.372 50 W C 1.279 177.886 176.519 0.147 0.000 1.394 50 W CA 2.239 59.745 57.345 0.268 0.000 0.885 50 W CB -1.853 27.776 29.460 0.281 0.000 2.520 50 W HN 1.517 nan 8.180 nan 0.000 1.455 51 A N -1.897 121.118 122.820 0.326 0.000 3.351 51 A HA -0.430 3.890 4.320 -0.001 0.000 0.237 51 A C 1.820 179.588 177.584 0.306 0.000 0.458 51 A CA 4.385 56.610 52.037 0.313 0.000 1.108 51 A CB -1.854 17.415 19.000 0.447 0.000 1.347 51 A HN 1.579 nan 8.150 nan 0.000 0.665 52 S N -3.287 112.544 115.700 0.218 0.000 2.787 52 S HA 0.398 4.868 4.470 -0.001 0.000 0.255 52 S C 0.349 174.963 174.600 0.023 0.000 1.051 52 S CA 0.893 59.171 58.200 0.131 0.000 1.124 52 S CB 0.080 63.349 63.200 0.116 0.000 1.104 52 S HN 0.717 nan 8.310 nan 0.000 0.623 53 T N 3.281 117.780 114.554 -0.093 0.000 2.832 53 T HA 0.403 4.753 4.350 -0.001 0.000 0.296 53 T C -0.255 174.190 174.700 -0.426 0.000 0.968 53 T CA -0.211 61.702 62.100 -0.311 0.000 1.107 53 T CB 0.913 69.405 68.868 -0.626 0.000 0.916 53 T HN 0.389 nan 8.240 nan 0.000 0.517 54 R N 2.101 122.459 120.500 -0.237 0.000 2.407 54 R HA 0.396 4.736 4.340 -0.001 0.000 0.303 54 R C -0.098 176.137 176.300 -0.108 0.000 0.981 54 R CA -0.738 55.286 56.100 -0.126 0.000 0.905 54 R CB 0.892 31.174 30.300 -0.030 0.000 1.099 54 R HN 0.668 nan 8.270 nan 0.000 0.459 55 E N 2.272 122.455 120.200 -0.029 0.000 2.283 55 E HA 0.155 4.505 4.350 -0.001 0.000 0.271 55 E C -0.924 175.705 176.600 0.048 0.000 1.031 55 E CA -0.622 55.831 56.400 0.089 0.000 0.868 55 E CB 1.317 31.114 29.700 0.161 0.000 1.094 55 E HN 0.535 nan 8.360 nan 0.000 0.401 56 S N 2.654 118.392 115.700 0.063 0.000 2.549 56 S HA 0.393 4.863 4.470 -0.001 0.000 0.286 56 S C 1.050 175.664 174.600 0.022 0.000 1.314 56 S CA 0.467 58.689 58.200 0.037 0.000 1.062 56 S CB -0.010 63.211 63.200 0.035 0.000 0.865 56 S HN 1.345 nan 8.310 nan 0.000 0.498 57 G N 2.228 111.040 108.800 0.020 0.000 2.195 57 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.246 57 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.246 57 G C 0.051 174.960 174.900 0.015 0.000 0.984 57 G CA -0.016 45.093 45.100 0.016 0.000 0.633 57 G HN 1.174 nan 8.290 nan 0.000 0.525 58 V N 2.245 122.163 119.914 0.007 0.000 2.546 58 V HA 0.450 4.570 4.120 -0.001 0.000 0.284 58 V C -1.434 174.714 176.094 0.091 0.000 1.050 58 V CA -1.349 60.948 62.300 -0.004 0.000 0.981 58 V CB 1.400 33.171 31.823 -0.087 0.000 0.990 58 V HN 0.111 nan 8.190 nan 0.000 0.474 59 P HA 0.052 nan 4.420 nan 0.000 0.265 59 P C 0.256 177.687 177.300 0.218 0.000 1.193 59 P CA -0.079 63.139 63.100 0.196 0.000 0.765 59 P CB 0.391 32.248 31.700 0.261 0.000 0.823 60 D N 4.047 124.512 120.400 0.108 0.000 2.271 60 D HA -0.244 4.396 4.640 -0.001 0.000 0.207 60 D C 1.345 177.662 176.300 0.028 0.000 0.983 60 D CA 1.218 55.256 54.000 0.064 0.000 0.878 60 D CB -0.580 40.235 40.800 0.026 0.000 0.920 60 D HN 0.484 nan 8.370 nan 0.000 0.479 61 R N -0.498 119.993 120.500 -0.015 0.000 2.303 61 R HA -0.046 4.294 4.340 -0.001 0.000 0.225 61 R C 0.017 176.152 176.300 -0.276 0.000 1.114 61 R CA 0.375 56.378 56.100 -0.162 0.000 1.007 61 R CB -0.821 29.337 30.300 -0.237 0.000 0.861 61 R HN 0.114 nan 8.270 nan 0.000 0.471 62 F N 1.537 121.452 119.950 -0.057 0.000 2.411 62 F HA 0.306 4.832 4.527 -0.001 0.000 0.355 62 F C 0.159 175.903 175.800 -0.094 0.000 1.117 62 F CA -0.052 57.897 58.000 -0.084 0.000 1.139 62 F CB 1.802 40.770 39.000 -0.053 0.000 1.120 62 F HN -0.131 nan 8.300 nan 0.000 0.493 63 T N 1.910 116.457 114.554 -0.011 0.000 2.909 63 T HA 0.731 5.080 4.350 -0.001 0.000 0.299 63 T C -0.237 174.415 174.700 -0.080 0.000 1.073 63 T CA -0.982 61.101 62.100 -0.028 0.000 0.999 63 T CB 1.906 70.747 68.868 -0.046 0.000 1.098 63 T HN 0.771 nan 8.240 nan 0.000 0.477 64 G N 1.155 109.947 108.800 -0.013 0.000 2.574 64 G HA2 0.827 4.787 3.960 -0.001 0.000 0.299 64 G HA3 0.827 4.787 3.960 -0.001 0.000 0.299 64 G C -1.348 173.629 174.900 0.128 0.000 1.298 64 G CA -0.802 44.323 45.100 0.043 0.000 0.952 64 G HN 0.637 nan 8.290 nan 0.000 0.477 65 R N -1.195 119.421 120.500 0.193 0.000 2.795 65 R HA 0.805 5.145 4.340 -0.001 0.000 0.268 65 R C -0.186 176.244 176.300 0.216 0.000 1.041 65 R CA -0.096 56.098 56.100 0.156 0.000 0.927 65 R CB 2.289 32.626 30.300 0.061 0.000 1.235 65 R HN 1.606 nan 8.270 nan 0.000 0.463 66 G N -0.014 108.815 108.800 0.048 0.000 2.343 66 G HA2 0.229 4.188 3.960 -0.001 0.000 0.465 66 G HA3 0.229 4.188 3.960 -0.001 0.000 0.465 66 G C -1.417 173.257 174.900 -0.377 0.000 1.282 66 G CA -0.236 44.697 45.100 -0.279 0.000 0.996 66 G HN 0.559 nan 8.290 nan 0.000 0.521 67 S N -1.351 113.900 115.700 -0.749 0.000 2.578 67 S HA 0.710 5.180 4.470 -0.001 0.000 0.285 67 S C 0.803 175.129 174.600 -0.457 0.000 1.126 67 S CA 1.434 59.383 58.200 -0.417 0.000 0.878 67 S CB 0.829 63.919 63.200 -0.185 0.000 1.091 67 S HN 2.975 nan 8.310 nan 0.000 0.450 68 G N 2.804 111.503 108.800 -0.168 0.000 4.269 68 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.290 68 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.290 68 G C 0.886 175.803 174.900 0.029 0.000 1.570 68 G CA 1.306 46.347 45.100 -0.097 0.000 1.072 68 G HN 1.998 nan 8.290 nan 0.000 0.681 69 T N -2.166 112.336 114.554 -0.086 0.000 3.041 69 T HA 0.390 4.739 4.350 -0.001 0.000 0.276 69 T C -0.197 174.531 174.700 0.047 0.000 0.948 69 T CA 1.030 63.180 62.100 0.083 0.000 0.885 69 T CB 0.684 69.569 68.868 0.029 0.000 1.175 69 T HN 0.491 nan 8.240 nan 0.000 0.529 70 D N 1.073 121.294 120.400 -0.298 0.000 2.408 70 D HA 0.546 5.186 4.640 -0.001 0.000 0.243 70 D C -1.220 174.802 176.300 -0.463 0.000 1.075 70 D CA -0.216 53.672 54.000 -0.186 0.000 0.832 70 D CB 1.541 42.255 40.800 -0.144 0.000 1.162 70 D HN 0.278 nan 8.370 nan 0.000 0.515 71 F N 0.142 120.162 119.950 0.117 0.000 2.620 71 F HA 0.470 4.997 4.527 -0.001 0.000 0.320 71 F C 0.705 176.674 175.800 0.282 0.000 1.069 71 F CA -0.750 57.370 58.000 0.200 0.000 0.953 71 F CB 2.299 41.442 39.000 0.238 0.000 1.322 71 F HN 0.089 nan 8.300 nan 0.000 0.479 72 T N -0.298 114.536 114.554 0.467 0.000 2.883 72 T HA 0.761 5.110 4.350 -0.001 0.000 0.296 72 T C -1.818 172.898 174.700 0.027 0.000 1.117 72 T CA -0.811 61.468 62.100 0.299 0.000 1.006 72 T CB 2.013 70.940 68.868 0.098 0.000 1.191 72 T HN 0.605 nan 8.240 nan 0.000 0.508 73 L N 1.104 122.083 121.223 -0.407 0.000 2.381 73 L HA 0.748 5.087 4.340 -0.001 0.000 0.274 73 L C -0.791 175.816 176.870 -0.437 0.000 0.988 73 L CA 0.025 54.396 54.840 -0.782 0.000 0.824 73 L CB 2.132 43.083 42.059 -1.847 0.000 1.263 73 L HN 0.979 nan 8.230 nan 0.000 0.410 74 T N 6.111 120.480 114.554 -0.309 0.000 2.829 74 T HA 0.664 5.013 4.350 -0.001 0.000 0.280 74 T C -0.497 174.040 174.700 -0.272 0.000 0.999 74 T CA -0.157 61.799 62.100 -0.240 0.000 0.983 74 T CB 1.204 69.977 68.868 -0.158 0.000 0.968 74 T HN 0.435 nan 8.240 nan 0.000 0.446 75 I N 2.548 122.930 120.570 -0.314 0.000 2.439 75 I HA 0.204 4.373 4.170 -0.001 0.000 0.285 75 I C 1.306 177.228 176.117 -0.326 0.000 1.021 75 I CA -0.573 60.461 61.300 -0.443 0.000 1.091 75 I CB 2.024 39.693 38.000 -0.553 0.000 1.242 75 I HN 0.762 nan 8.210 nan 0.000 0.439 76 S N 2.176 117.702 115.700 -0.290 0.000 2.481 76 S HA 0.059 4.529 4.470 -0.001 0.000 0.231 76 S C 0.823 175.323 174.600 -0.166 0.000 0.996 76 S CA 0.226 58.315 58.200 -0.186 0.000 0.942 76 S CB 0.029 63.144 63.200 -0.142 0.000 0.768 76 S HN 0.517 nan 8.310 nan 0.000 0.520 77 S N 1.464 117.042 115.700 -0.204 0.000 2.293 77 S HA 0.395 4.865 4.470 -0.001 0.000 0.154 77 S C -0.426 174.096 174.600 -0.130 0.000 1.602 77 S CA -0.628 57.487 58.200 -0.142 0.000 1.260 77 S CB 1.087 64.219 63.200 -0.113 0.000 1.270 77 S HN 0.534 nan 8.310 nan 0.000 0.416 78 V N 2.898 122.739 119.914 -0.122 0.000 2.999 78 V HA 0.439 4.558 4.120 -0.001 0.000 0.307 78 V C -0.553 175.504 176.094 -0.063 0.000 1.084 78 V CA 0.758 62.993 62.300 -0.108 0.000 1.155 78 V CB 1.128 32.895 31.823 -0.094 0.000 0.975 78 V HN 0.625 nan 8.190 nan 0.000 0.490 79 Q N 3.322 123.103 119.800 -0.031 0.000 2.456 79 Q HA 0.594 4.934 4.340 -0.001 0.000 0.283 79 Q C 0.794 176.801 176.000 0.012 0.000 1.084 79 Q CA -0.070 55.725 55.803 -0.013 0.000 0.801 79 Q CB 1.922 30.655 28.738 -0.008 0.000 1.434 79 Q HN 0.964 nan 8.270 nan 0.000 0.419 80 A N 0.931 123.751 122.820 -0.000 0.000 2.084 80 A HA -0.230 4.089 4.320 -0.001 0.000 0.221 80 A C 1.365 178.965 177.584 0.027 0.000 1.161 80 A CA 2.131 54.170 52.037 0.002 0.000 0.653 80 A CB -0.444 18.544 19.000 -0.021 0.000 0.802 80 A HN 0.749 nan 8.150 nan 0.000 0.457 81 E N -0.838 119.386 120.200 0.040 0.000 2.516 81 E HA -0.090 4.260 4.350 -0.001 0.000 0.199 81 E C 0.048 176.716 176.600 0.113 0.000 1.069 81 E CA 0.877 57.312 56.400 0.059 0.000 0.876 81 E CB -0.068 29.667 29.700 0.057 0.000 0.843 81 E HN 0.407 nan 8.360 nan 0.000 0.530 82 D N 1.209 121.692 120.400 0.138 0.000 2.395 82 D HA -0.006 4.634 4.640 -0.001 0.000 0.213 82 D C -0.413 176.037 176.300 0.251 0.000 1.110 82 D CA 0.027 54.175 54.000 0.248 0.000 0.835 82 D CB 0.288 41.220 40.800 0.220 0.000 0.965 82 D HN 0.320 nan 8.370 nan 0.000 0.505 83 Q N 1.080 120.967 119.800 0.145 0.000 2.317 83 Q HA 0.354 4.693 4.340 -0.001 0.000 0.286 83 Q C 0.047 176.107 176.000 0.099 0.000 1.198 83 Q CA 0.198 56.069 55.803 0.113 0.000 0.973 83 Q CB 0.267 29.047 28.738 0.070 0.000 1.207 83 Q HN 0.094 nan 8.270 nan 0.000 0.416 84 A N 1.604 124.505 122.820 0.134 0.000 2.457 84 A HA 0.577 4.897 4.320 -0.001 0.000 0.305 84 A C -1.420 176.201 177.584 0.062 0.000 1.110 84 A CA -0.850 51.208 52.037 0.035 0.000 0.616 84 A CB 0.696 19.611 19.000 -0.141 0.000 1.371 84 A HN 0.302 nan 8.150 nan 0.000 0.525 85 V N 0.983 120.880 119.914 -0.029 0.000 2.407 85 V HA 0.477 4.597 4.120 -0.001 0.000 0.278 85 V C -1.199 174.792 176.094 -0.171 0.000 1.037 85 V CA -0.120 62.159 62.300 -0.034 0.000 0.900 85 V CB 0.518 32.328 31.823 -0.021 0.000 0.983 85 V HN 0.610 nan 8.190 nan 0.000 0.459 86 Y N 4.095 124.376 120.300 -0.032 0.000 2.330 86 Y HA 0.583 5.132 4.550 -0.001 0.000 0.336 86 Y C -0.259 175.631 175.900 -0.018 0.000 1.036 86 Y CA -0.619 57.551 58.100 0.117 0.000 1.125 86 Y CB 1.135 39.713 38.460 0.197 0.000 1.194 86 Y HN 0.526 nan 8.280 nan 0.000 0.469 87 Y N 1.770 122.319 120.300 0.414 0.000 2.377 87 Y HA 0.521 5.071 4.550 -0.001 0.000 0.339 87 Y C 0.167 176.240 175.900 0.288 0.000 1.011 87 Y CA -1.206 57.092 58.100 0.330 0.000 1.093 87 Y CB 1.201 39.809 38.460 0.246 0.000 1.201 87 Y HN 0.681 nan 8.280 nan 0.000 0.455 88 c N 1.708 120.313 118.600 0.008 0.000 2.365 88 c HA 0.818 5.388 4.570 -0.001 0.000 0.349 88 c C -0.514 173.574 174.090 -0.003 0.000 1.191 88 c CA -1.282 54.831 56.329 -0.359 0.000 2.114 88 c CB 0.950 42.885 42.510 -0.958 0.000 2.367 88 c HN 0.926 nan 8.230 nan 0.000 0.530 89 K N 1.842 122.208 120.400 -0.058 0.000 2.471 89 K HA 0.498 4.817 4.320 -0.001 0.000 0.252 89 K C -1.046 175.438 176.600 -0.192 0.000 0.938 89 K CA -0.064 56.148 56.287 -0.125 0.000 0.796 89 K CB 1.626 34.099 32.500 -0.045 0.000 1.161 89 K HN 0.956 nan 8.250 nan 0.000 0.425 90 Q N 1.948 121.617 119.800 -0.219 0.000 2.274 90 Q HA 0.594 4.934 4.340 -0.001 0.000 0.260 90 Q C -0.856 175.105 176.000 -0.064 0.000 0.974 90 Q CA -0.594 55.145 55.803 -0.107 0.000 0.876 90 Q CB 2.042 30.742 28.738 -0.064 0.000 1.297 90 Q HN 0.521 nan 8.270 nan 0.000 0.446 91 A N 2.300 125.156 122.820 0.060 0.000 2.749 91 A HA 0.214 4.533 4.320 -0.001 0.000 0.299 91 A C -0.169 177.559 177.584 0.240 0.000 1.105 91 A CA -0.460 51.621 52.037 0.073 0.000 0.987 91 A CB -0.497 18.497 19.000 -0.010 0.000 1.180 91 A HN 0.827 nan 8.150 nan 0.000 0.528 92 Y N 0.449 120.836 120.300 0.145 0.000 2.231 92 Y HA 0.376 4.926 4.550 -0.001 0.000 0.294 92 Y C 0.458 176.430 175.900 0.120 0.000 1.120 92 Y CA 0.801 59.013 58.100 0.186 0.000 1.141 92 Y CB 0.436 38.944 38.460 0.080 0.000 1.022 92 Y HN 0.339 nan 8.280 nan 0.000 0.523 93 I N 2.588 123.109 120.570 -0.082 0.000 2.610 93 I HA 0.370 4.540 4.170 -0.001 0.000 0.289 93 I C -3.240 172.842 176.117 -0.059 0.000 1.163 93 I CA -2.417 58.780 61.300 -0.171 0.000 1.044 93 I CB 2.064 39.895 38.000 -0.281 0.000 1.251 93 I HN -0.072 nan 8.210 nan 0.000 0.424 94 P HA 0.349 nan 4.420 nan 0.000 0.274 94 P C -2.694 174.583 177.300 -0.038 0.000 1.246 94 P CA -1.108 61.962 63.100 -0.050 0.000 0.795 94 P CB -0.479 31.190 31.700 -0.052 0.000 1.006 95 P HA 0.151 nan 4.420 nan 0.000 0.271 95 P C -0.087 177.165 177.300 -0.079 0.000 1.220 95 P CA -0.196 62.875 63.100 -0.049 0.000 0.768 95 P CB 0.267 31.947 31.700 -0.034 0.000 0.848 96 L N 3.537 124.689 121.223 -0.118 0.000 2.578 96 L HA 0.091 4.430 4.340 -0.001 0.000 0.279 96 L C 0.886 177.577 176.870 -0.297 0.000 1.227 96 L CA 1.663 56.375 54.840 -0.214 0.000 0.900 96 L CB -0.174 41.745 42.059 -0.234 0.000 1.144 96 L HN 0.557 nan 8.230 nan 0.000 0.496 97 T N 0.841 115.185 114.554 -0.350 0.000 2.893 97 T HA 0.636 4.985 4.350 -0.001 0.000 0.293 97 T C -0.483 173.975 174.700 -0.403 0.000 1.027 97 T CA -0.727 61.183 62.100 -0.317 0.000 0.988 97 T CB 0.950 69.759 68.868 -0.099 0.000 1.043 97 T HN 0.099 nan 8.240 nan 0.000 0.461 98 F N 0.595 120.549 119.950 0.005 0.000 2.440 98 F HA 0.685 5.211 4.527 -0.001 0.000 0.328 98 F C 1.383 177.225 175.800 0.070 0.000 1.070 98 F CA -0.715 57.308 58.000 0.039 0.000 1.011 98 F CB 1.110 40.130 39.000 0.032 0.000 1.226 98 F HN 0.925 nan 8.300 nan 0.000 0.491 99 G N -0.143 108.834 108.800 0.295 0.000 2.606 99 G HA2 0.400 4.359 3.960 -0.001 0.000 0.252 99 G HA3 0.400 4.359 3.960 -0.001 0.000 0.252 99 G C 0.352 175.417 174.900 0.275 0.000 1.206 99 G CA -0.224 45.000 45.100 0.207 0.000 0.861 99 G HN 0.891 nan 8.290 nan 0.000 0.561 100 A N -0.367 122.563 122.820 0.183 0.000 2.278 100 A HA 0.564 4.883 4.320 -0.001 0.000 0.212 100 A C 1.373 179.020 177.584 0.105 0.000 1.213 100 A CA 1.041 53.194 52.037 0.193 0.000 0.840 100 A CB -0.923 18.149 19.000 0.119 0.000 0.866 100 A HN 2.522 nan 8.150 nan 0.000 0.489 101 G N -1.322 107.453 108.800 -0.041 0.000 3.019 101 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.686 101 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.686 101 G C -0.371 174.444 174.900 -0.141 0.000 1.056 101 G CA -0.273 44.605 45.100 -0.370 0.000 0.774 101 G HN 0.496 nan 8.290 nan 0.000 0.583 102 T N 2.922 117.444 114.554 -0.054 0.000 2.753 102 T HA 0.413 4.762 4.350 -0.001 0.000 0.297 102 T C 0.728 175.478 174.700 0.083 0.000 0.981 102 T CA -0.325 61.809 62.100 0.056 0.000 0.956 102 T CB 0.991 69.938 68.868 0.131 0.000 0.936 102 T HN 0.708 nan 8.240 nan 0.000 0.463 103 K N 4.779 125.217 120.400 0.062 0.000 2.378 103 K HA 0.279 4.598 4.320 -0.001 0.000 0.288 103 K C -0.542 176.131 176.600 0.122 0.000 1.057 103 K CA -0.338 56.006 56.287 0.094 0.000 0.971 103 K CB 0.266 32.809 32.500 0.072 0.000 0.975 103 K HN 0.523 nan 8.250 nan 0.000 0.475 104 L N 4.561 125.890 121.223 0.178 0.000 2.272 104 L HA 0.331 4.670 4.340 -0.001 0.000 0.289 104 L C -0.706 176.247 176.870 0.139 0.000 1.032 104 L CA -0.319 54.607 54.840 0.144 0.000 0.810 104 L CB 1.150 43.321 42.059 0.186 0.000 1.205 104 L HN 0.808 nan 8.230 nan 0.000 0.422 105 E N 3.646 123.920 120.200 0.123 0.000 2.256 105 E HA 0.470 4.820 4.350 -0.001 0.000 0.267 105 E C -1.320 175.360 176.600 0.135 0.000 0.892 105 E CA -0.808 55.681 56.400 0.149 0.000 0.775 105 E CB 2.391 32.211 29.700 0.199 0.000 1.207 105 E HN 0.408 nan 8.360 nan 0.000 0.420 106 L N 2.507 123.810 121.223 0.135 0.000 2.343 106 L HA 0.454 4.794 4.340 -0.001 0.000 0.275 106 L C -0.203 176.743 176.870 0.128 0.000 1.056 106 L CA -0.354 54.535 54.840 0.081 0.000 0.804 106 L CB 1.400 43.471 42.059 0.019 0.000 1.203 106 L HN 0.514 nan 8.230 nan 0.000 0.440 107 K N 2.208 122.644 120.400 0.059 0.000 2.118 107 K HA 0.705 5.024 4.320 -0.001 0.000 0.254 107 K C -0.654 175.768 176.600 -0.297 0.000 0.961 107 K CA -0.631 55.663 56.287 0.013 0.000 0.876 107 K CB 2.188 34.761 32.500 0.122 0.000 1.077 107 K HN 0.576 nan 8.250 nan 0.000 0.440 108 R N -0.397 119.633 120.500 -0.784 0.000 2.844 108 R HA 0.634 4.974 4.340 -0.001 0.000 0.264 108 R C -1.256 174.738 176.300 -0.510 0.000 1.077 108 R CA -1.231 54.551 56.100 -0.531 0.000 0.953 108 R CB 0.449 30.431 30.300 -0.529 0.000 1.272 108 R HN 0.540 nan 8.270 nan 0.000 0.447 109 A N 1.031 123.723 122.820 -0.213 0.000 2.531 109 A HA 0.083 4.402 4.320 -0.001 0.000 0.236 109 A C -0.260 177.384 177.584 0.099 0.000 1.062 109 A CA 0.182 52.198 52.037 -0.035 0.000 0.760 109 A CB -0.204 18.787 19.000 -0.015 0.000 0.995 109 A HN 0.594 nan 8.150 nan 0.000 0.501 110 D N 0.047 120.572 120.400 0.209 0.000 2.362 110 D HA 0.481 5.120 4.640 -0.001 0.000 0.238 110 D C 0.193 176.678 176.300 0.309 0.000 1.212 110 D CA 1.508 55.731 54.000 0.372 0.000 0.902 110 D CB 1.108 42.063 40.800 0.258 0.000 1.180 110 D HN 0.803 nan 8.370 nan 0.000 0.445 111 A N 0.363 123.429 122.820 0.410 0.000 2.549 111 A HA 0.659 4.979 4.320 -0.001 0.000 0.297 111 A C -0.776 176.920 177.584 0.187 0.000 1.061 111 A CA -0.504 51.697 52.037 0.273 0.000 0.690 111 A CB 1.494 20.621 19.000 0.211 0.000 1.287 111 A HN 0.517 nan 8.150 nan 0.000 0.402 112 A N 2.308 125.189 122.820 0.102 0.000 2.322 112 A HA 0.790 5.110 4.320 -0.001 0.000 0.269 112 A C -2.415 175.162 177.584 -0.012 0.000 1.094 112 A CA -1.281 50.759 52.037 0.005 0.000 0.807 112 A CB -0.354 18.682 19.000 0.061 0.000 1.047 112 A HN 0.557 nan 8.150 nan 0.000 0.487 113 P HA 0.480 nan 4.420 nan 0.000 0.289 113 P C -0.593 176.768 177.300 0.101 0.000 1.299 113 P CA -0.193 62.978 63.100 0.118 0.000 0.766 113 P CB 0.637 32.423 31.700 0.143 0.000 1.226 114 T N -0.474 114.163 114.554 0.139 0.000 3.176 114 T HA 0.366 4.716 4.350 -0.001 0.000 0.337 114 T C -0.426 174.367 174.700 0.155 0.000 0.957 114 T CA -0.394 61.776 62.100 0.116 0.000 1.092 114 T CB 0.080 69.006 68.868 0.097 0.000 1.018 114 T HN 0.022 nan 8.240 nan 0.000 0.473 115 V N 1.484 121.484 119.914 0.143 0.000 2.973 115 V HA 0.919 5.039 4.120 -0.001 0.000 0.314 115 V C 0.295 176.489 176.094 0.167 0.000 1.066 115 V CA -0.753 61.652 62.300 0.175 0.000 1.021 115 V CB 1.880 33.784 31.823 0.135 0.000 1.076 115 V HN 0.854 nan 8.190 nan 0.000 0.462 116 S N 1.927 117.752 115.700 0.207 0.000 2.586 116 S HA 0.454 4.924 4.470 -0.001 0.000 0.296 116 S C -1.302 173.391 174.600 0.156 0.000 1.120 116 S CA -0.352 57.939 58.200 0.153 0.000 0.927 116 S CB 1.490 64.882 63.200 0.320 0.000 1.114 116 S HN 0.565 nan 8.310 nan 0.000 0.453 117 I N 3.015 123.519 120.570 -0.110 0.000 2.562 117 I HA 0.741 4.911 4.170 -0.001 0.000 0.301 117 I C -1.639 174.160 176.117 -0.530 0.000 1.003 117 I CA -1.114 60.115 61.300 -0.118 0.000 1.127 117 I CB 1.277 39.305 38.000 0.046 0.000 1.304 117 I HN 0.652 nan 8.210 nan 0.000 0.446 118 F N 6.357 126.143 119.950 -0.272 0.000 2.630 118 F HA 0.462 4.988 4.527 -0.001 0.000 0.325 118 F C -2.392 173.042 175.800 -0.611 0.000 1.184 118 F CA -1.515 56.267 58.000 -0.363 0.000 1.011 118 F CB 1.674 40.508 39.000 -0.277 0.000 1.268 118 F HN 0.245 nan 8.300 nan 0.000 0.480 119 P HA 0.454 nan 4.420 nan 0.000 0.282 119 P C -2.452 174.477 177.300 -0.619 0.000 1.287 119 P CA -1.365 61.129 63.100 -1.011 0.000 0.792 119 P CB 0.533 31.531 31.700 -1.171 0.000 1.163 120 P HA 0.170 nan 4.420 nan 0.000 0.335 120 P C -0.569 176.575 177.300 -0.260 0.000 1.379 120 P CA 0.020 62.835 63.100 -0.475 0.000 0.794 120 P CB 0.028 31.373 31.700 -0.591 0.000 1.849 121 S N -3.341 112.256 115.700 -0.171 0.000 2.563 121 S HA 0.315 4.785 4.470 -0.001 0.000 0.279 121 S C 0.679 175.248 174.600 -0.051 0.000 1.155 121 S CA -0.386 57.758 58.200 -0.094 0.000 0.928 121 S CB 0.406 63.550 63.200 -0.093 0.000 1.107 121 S HN 0.192 nan 8.310 nan 0.000 0.462 122 S N 2.784 118.470 115.700 -0.023 0.000 2.433 122 S HA -0.290 4.179 4.470 -0.001 0.000 0.270 122 S C 1.960 176.553 174.600 -0.012 0.000 1.068 122 S CA 2.029 60.225 58.200 -0.006 0.000 1.375 122 S CB -0.925 62.274 63.200 -0.002 0.000 1.255 122 S HN 1.033 nan 8.310 nan 0.000 0.442 123 E N 1.611 121.801 120.200 -0.017 0.000 2.393 123 E HA -0.242 4.108 4.350 -0.001 0.000 0.201 123 E C 1.823 178.413 176.600 -0.018 0.000 1.025 123 E CA 1.272 57.663 56.400 -0.014 0.000 0.856 123 E CB -0.405 29.286 29.700 -0.015 0.000 0.771 123 E HN 0.754 nan 8.360 nan 0.000 0.526 124 Q N 0.277 120.060 119.800 -0.028 0.000 2.226 124 Q HA 0.063 4.403 4.340 -0.001 0.000 0.199 124 Q C 2.431 178.418 176.000 -0.023 0.000 0.945 124 Q CA 0.066 55.848 55.803 -0.036 0.000 0.861 124 Q CB 0.178 28.876 28.738 -0.066 0.000 0.953 124 Q HN 0.286 nan 8.270 nan 0.000 0.490 125 L N 0.336 121.551 121.223 -0.015 0.000 1.924 125 L HA -0.261 4.079 4.340 -0.001 0.000 0.222 125 L C 2.279 179.164 176.870 0.023 0.000 1.081 125 L CA 1.914 56.767 54.840 0.023 0.000 0.780 125 L CB -1.197 40.897 42.059 0.058 0.000 0.891 125 L HN 0.238 nan 8.230 nan 0.000 0.434 126 T N -1.173 113.393 114.554 0.019 0.000 3.129 126 T HA -0.383 3.967 4.350 -0.001 0.000 0.235 126 T C 1.879 176.584 174.700 0.008 0.000 1.049 126 T CA 2.260 64.367 62.100 0.012 0.000 1.157 126 T CB -0.566 68.305 68.868 0.005 0.000 0.788 126 T HN 0.319 nan 8.240 nan 0.000 0.519 127 S N -1.223 114.479 115.700 0.003 0.000 2.492 127 S HA 0.405 4.874 4.470 -0.001 0.000 0.218 127 S C 1.731 176.334 174.600 0.006 0.000 1.016 127 S CA 0.970 59.171 58.200 0.002 0.000 0.916 127 S CB 0.448 63.645 63.200 -0.006 0.000 0.791 127 S HN 0.901 nan 8.310 nan 0.000 0.513 128 G N 0.396 109.203 108.800 0.012 0.000 3.180 128 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.197 128 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.197 128 G C 0.448 175.362 174.900 0.024 0.000 1.149 128 G CA -0.208 44.904 45.100 0.020 0.000 0.847 128 G HN 0.725 nan 8.290 nan 0.000 0.469 129 G N 0.120 108.924 108.800 0.006 0.000 2.683 129 G HA2 0.605 4.564 3.960 -0.001 0.000 0.260 129 G HA3 0.605 4.564 3.960 -0.001 0.000 0.260 129 G C 0.323 175.206 174.900 -0.029 0.000 1.238 129 G CA 0.644 45.740 45.100 -0.007 0.000 0.934 129 G HN 1.720 nan 8.290 nan 0.000 0.534 130 A N 0.170 122.942 122.820 -0.079 0.000 3.409 130 A HA 0.613 4.932 4.320 -0.001 0.000 0.282 130 A C 0.208 177.596 177.584 -0.327 0.000 1.064 130 A CA -0.370 51.541 52.037 -0.211 0.000 0.889 130 A CB 0.293 19.165 19.000 -0.214 0.000 1.251 130 A HN 0.585 nan 8.150 nan 0.000 0.538 131 S N -0.125 115.412 115.700 -0.271 0.000 2.584 131 S HA 0.577 5.047 4.470 -0.001 0.000 0.273 131 S C 0.202 174.561 174.600 -0.403 0.000 1.311 131 S CA -0.286 57.748 58.200 -0.276 0.000 1.034 131 S CB 1.532 64.627 63.200 -0.176 0.000 0.939 131 S HN 0.499 nan 8.310 nan 0.000 0.513 132 V N 2.647 122.297 119.914 -0.439 0.000 2.769 132 V HA 0.694 4.813 4.120 -0.001 0.000 0.312 132 V C -0.576 175.275 176.094 -0.405 0.000 1.061 132 V CA -0.525 61.450 62.300 -0.543 0.000 0.931 132 V CB 2.111 33.466 31.823 -0.781 0.000 1.010 132 V HN 0.670 nan 8.190 nan 0.000 0.433 133 V N 2.249 121.969 119.914 -0.324 0.000 2.932 133 V HA 0.610 4.729 4.120 -0.001 0.000 0.307 133 V C -0.886 175.150 176.094 -0.097 0.000 1.147 133 V CA -0.491 61.670 62.300 -0.232 0.000 0.951 133 V CB 2.110 33.694 31.823 -0.398 0.000 1.031 133 V HN 1.032 nan 8.190 nan 0.000 0.426 134 c N 4.309 122.881 118.600 -0.046 0.000 2.994 134 c HA 0.858 5.427 4.570 -0.001 0.000 0.305 134 c C -1.911 172.172 174.090 -0.012 0.000 1.251 134 c CA -0.485 55.897 56.329 0.088 0.000 1.478 134 c CB 1.635 44.428 42.510 0.472 0.000 1.922 134 c HN 0.698 nan 8.230 nan 0.000 0.472 135 F N 4.672 124.757 119.950 0.226 0.000 2.539 135 F HA 0.615 5.142 4.527 -0.000 0.000 0.328 135 F C -0.549 175.350 175.800 0.164 0.000 1.148 135 F CA -1.074 57.025 58.000 0.165 0.000 0.940 135 F CB 1.550 40.648 39.000 0.164 0.000 1.194 135 F HN 0.219 nan 8.300 nan 0.000 0.438 136 L N 3.816 125.256 121.223 0.362 0.000 2.445 136 L HA 0.411 4.751 4.340 -0.001 0.000 0.252 136 L C -0.447 176.652 176.870 0.382 0.000 1.105 136 L CA -0.747 54.317 54.840 0.373 0.000 0.943 136 L CB 0.232 42.493 42.059 0.337 0.000 1.277 136 L HN 0.381 nan 8.230 nan 0.000 0.465 137 N N 1.091 119.907 118.700 0.193 0.000 2.508 137 N HA 0.431 5.171 4.740 -0.001 0.000 0.285 137 N C -0.181 175.327 175.510 -0.004 0.000 1.144 137 N CA -0.847 52.212 53.050 0.014 0.000 0.978 137 N CB 0.374 38.849 38.487 -0.019 0.000 1.180 137 N HN 0.373 nan 8.380 nan 0.000 0.484 138 N N -0.462 118.147 118.700 -0.151 0.000 2.740 138 N HA -0.197 4.543 4.740 -0.001 0.000 0.248 138 N C -1.540 173.973 175.510 0.004 0.000 1.062 138 N CA 0.730 53.721 53.050 -0.098 0.000 0.704 138 N CB -1.757 36.708 38.487 -0.036 0.000 0.968 138 N HN 0.510 nan 8.380 nan 0.000 0.547 139 F N -3.286 116.713 119.950 0.081 0.000 2.436 139 F HA 0.598 5.125 4.527 -0.000 0.000 0.340 139 F C 1.349 177.288 175.800 0.232 0.000 1.113 139 F CA -1.367 56.649 58.000 0.027 0.000 1.022 139 F CB 0.841 39.737 39.000 -0.173 0.000 1.128 139 F HN -0.071 nan 8.300 nan 0.000 0.466 140 Y N 3.783 124.344 120.300 0.436 0.000 2.084 140 Y HA 0.272 4.822 4.550 -0.000 0.000 0.279 140 Y C -1.856 174.362 175.900 0.531 0.000 1.119 140 Y CA 0.081 58.436 58.100 0.425 0.000 1.101 140 Y CB -1.233 37.392 38.460 0.275 0.000 0.989 140 Y HN 0.362 nan 8.280 nan 0.000 0.484 141 P HA 0.087 nan 4.420 nan 0.000 0.275 141 P C -0.093 177.135 177.300 -0.121 0.000 1.227 141 P CA 0.445 63.225 63.100 -0.533 0.000 0.781 141 P CB 0.736 32.196 31.700 -0.400 0.000 0.906 142 K N 1.098 121.273 120.400 -0.375 0.000 2.228 142 K HA 0.041 4.361 4.320 -0.001 0.000 0.202 142 K C 0.051 176.610 176.600 -0.068 0.000 1.051 142 K CA 0.706 56.781 56.287 -0.352 0.000 0.960 142 K CB -0.148 31.767 32.500 -0.975 0.000 0.743 142 K HN 0.448 nan 8.250 nan 0.000 0.458 143 D N 1.538 121.836 120.400 -0.169 0.000 2.313 143 D HA 0.263 4.902 4.640 -0.001 0.000 0.247 143 D C -0.098 176.111 176.300 -0.152 0.000 1.094 143 D CA 0.038 53.952 54.000 -0.143 0.000 0.925 143 D CB 1.473 42.176 40.800 -0.162 0.000 1.188 143 D HN -0.055 nan 8.370 nan 0.000 0.430 144 I N 1.037 121.544 120.570 -0.105 0.000 2.746 144 I HA 0.118 4.287 4.170 -0.001 0.000 0.290 144 I C -1.517 174.577 176.117 -0.039 0.000 1.600 144 I CA -0.357 60.853 61.300 -0.151 0.000 1.019 144 I CB 2.082 39.821 38.000 -0.436 0.000 1.426 144 I HN 0.401 nan 8.210 nan 0.000 0.460 145 N N 3.494 122.157 118.700 -0.062 0.000 2.966 145 N HA 0.893 5.632 4.740 -0.001 0.000 0.314 145 N C -1.368 174.080 175.510 -0.103 0.000 1.397 145 N CA -0.521 52.509 53.050 -0.033 0.000 0.776 145 N CB 2.515 40.985 38.487 -0.027 0.000 1.576 145 N HN 0.297 nan 8.380 nan 0.000 0.592 146 V N -0.361 119.478 119.914 -0.125 0.000 3.106 146 V HA 0.603 4.723 4.120 -0.001 0.000 0.280 146 V C -1.901 174.035 176.094 -0.264 0.000 1.525 146 V CA -0.412 61.738 62.300 -0.250 0.000 0.999 146 V CB 1.996 33.621 31.823 -0.329 0.000 1.186 146 V HN 0.691 nan 8.190 nan 0.000 0.448 147 K N 3.961 124.133 120.400 -0.379 0.000 2.578 147 K HA 0.605 4.924 4.320 -0.001 0.000 0.269 147 K C -2.250 174.192 176.600 -0.262 0.000 0.941 147 K CA -0.237 55.897 56.287 -0.254 0.000 0.847 147 K CB 1.862 34.308 32.500 -0.090 0.000 1.397 147 K HN 0.693 nan 8.250 nan 0.000 0.422 148 W N 3.096 124.416 121.300 0.034 0.000 2.529 148 W HA 0.491 5.150 4.660 -0.001 0.000 0.321 148 W C -0.595 175.947 176.519 0.038 0.000 1.047 148 W CA -0.896 56.482 57.345 0.055 0.000 1.216 148 W CB 1.791 31.297 29.460 0.077 0.000 1.357 148 W HN 0.297 nan 8.180 nan 0.000 0.489 149 K N 2.576 123.180 120.400 0.341 0.000 2.613 149 K HA 0.399 4.718 4.320 -0.001 0.000 0.248 149 K C -0.592 176.032 176.600 0.040 0.000 0.959 149 K CA -0.708 55.664 56.287 0.142 0.000 0.855 149 K CB 1.359 33.915 32.500 0.094 0.000 1.143 149 K HN 0.311 nan 8.250 nan 0.000 0.437 150 I N 2.532 123.010 120.570 -0.154 0.000 3.688 150 I HA 0.016 4.186 4.170 -0.001 0.000 0.307 150 I C -0.431 175.526 176.117 -0.266 0.000 1.287 150 I CA 0.279 61.306 61.300 -0.456 0.000 1.192 150 I CB -1.999 35.600 38.000 -0.668 0.000 1.043 150 I HN 0.866 nan 8.210 nan 0.000 0.442 151 D N -0.010 120.306 120.400 -0.139 0.000 4.600 151 D HA -0.221 4.419 4.640 -0.001 0.000 0.165 151 D C 1.349 177.625 176.300 -0.039 0.000 0.731 151 D CA 1.193 55.153 54.000 -0.066 0.000 1.594 151 D CB -1.758 39.005 40.800 -0.061 0.000 0.978 151 D HN 0.359 nan 8.370 nan 0.000 0.494 152 G N -0.905 107.870 108.800 -0.041 0.000 3.939 152 G HA2 0.486 4.446 3.960 -0.001 0.000 0.268 152 G HA3 0.486 4.446 3.960 -0.001 0.000 0.268 152 G C 0.081 174.967 174.900 -0.024 0.000 1.172 152 G CA 0.563 45.649 45.100 -0.023 0.000 1.614 152 G HN 0.305 nan 8.290 nan 0.000 0.639 153 S N -0.331 115.352 115.700 -0.029 0.000 2.364 153 S HA -0.009 4.461 4.470 -0.001 0.000 0.274 153 S C 0.694 175.281 174.600 -0.022 0.000 1.016 153 S CA -0.235 57.935 58.200 -0.051 0.000 1.332 153 S CB -0.025 63.110 63.200 -0.109 0.000 1.056 153 S HN 0.728 nan 8.310 nan 0.000 0.525 154 E N 3.098 123.302 120.200 0.008 0.000 3.359 154 E HA -0.121 4.228 4.350 -0.001 0.000 0.219 154 E C 0.300 176.925 176.600 0.042 0.000 1.052 154 E CA 0.709 57.134 56.400 0.042 0.000 0.906 154 E CB -0.029 29.693 29.700 0.037 0.000 0.939 154 E HN 0.038 nan 8.360 nan 0.000 0.543 155 R N 1.815 122.354 120.500 0.065 0.000 3.015 155 R HA 0.438 4.778 4.340 -0.001 0.000 0.258 155 R C -1.021 175.330 176.300 0.085 0.000 1.172 155 R CA -0.531 55.602 56.100 0.055 0.000 1.003 155 R CB 1.185 31.506 30.300 0.034 0.000 1.326 155 R HN 0.765 nan 8.270 nan 0.000 0.449 156 Q N -0.193 119.650 119.800 0.073 0.000 2.511 156 Q HA 0.547 4.887 4.340 -0.001 0.000 0.289 156 Q C -1.549 174.497 176.000 0.076 0.000 1.021 156 Q CA -0.842 55.019 55.803 0.097 0.000 0.785 156 Q CB 2.390 31.185 28.738 0.095 0.000 1.472 156 Q HN 0.535 nan 8.270 nan 0.000 0.411 157 N N -0.334 118.418 118.700 0.087 0.000 2.752 157 N HA 0.433 5.172 4.740 -0.001 0.000 0.268 157 N C -0.612 174.943 175.510 0.075 0.000 1.190 157 N CA 0.238 53.330 53.050 0.070 0.000 0.897 157 N CB 1.093 39.612 38.487 0.054 0.000 1.515 157 N HN 1.219 nan 8.380 nan 0.000 0.567 158 G N 1.649 110.493 108.800 0.073 0.000 2.131 158 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.223 158 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.223 158 G C 0.173 175.124 174.900 0.086 0.000 0.990 158 G CA 0.052 45.191 45.100 0.065 0.000 0.671 158 G HN 1.028 nan 8.290 nan 0.000 0.521 159 V N 0.657 120.648 119.914 0.128 0.000 2.382 159 V HA 0.609 4.728 4.120 -0.001 0.000 0.250 159 V C 0.363 176.502 176.094 0.076 0.000 1.069 159 V CA -0.158 62.241 62.300 0.166 0.000 1.130 159 V CB -0.383 31.576 31.823 0.226 0.000 1.165 159 V HN 0.442 nan 8.190 nan 0.000 0.483 160 L N 6.140 127.397 121.223 0.057 0.000 2.313 160 L HA 0.700 5.040 4.340 -0.001 0.000 0.283 160 L C -0.171 176.663 176.870 -0.060 0.000 1.013 160 L CA -0.564 54.281 54.840 0.008 0.000 0.816 160 L CB 1.404 43.473 42.059 0.016 0.000 1.236 160 L HN 0.510 nan 8.230 nan 0.000 0.419 161 N N 1.357 119.959 118.700 -0.163 0.000 2.402 161 N HA 0.668 5.407 4.740 -0.001 0.000 0.294 161 N C -0.953 174.221 175.510 -0.560 0.000 1.203 161 N CA -0.646 52.162 53.050 -0.402 0.000 0.838 161 N CB 2.206 40.351 38.487 -0.571 0.000 1.306 161 N HN 0.570 nan 8.380 nan 0.000 0.510 162 S N -0.651 114.645 115.700 -0.675 0.000 2.579 162 S HA 0.715 5.185 4.470 -0.001 0.000 0.272 162 S C -1.998 172.340 174.600 -0.437 0.000 1.141 162 S CA -0.705 57.273 58.200 -0.370 0.000 0.843 162 S CB 0.950 64.111 63.200 -0.066 0.000 1.122 162 S HN 0.463 nan 8.310 nan 0.000 0.468 163 W N 1.759 123.124 121.300 0.109 0.000 2.950 163 W HA 0.472 5.131 4.660 -0.001 0.000 0.340 163 W C -0.133 176.443 176.519 0.096 0.000 1.139 163 W CA -0.589 56.836 57.345 0.133 0.000 1.188 163 W CB 1.581 31.128 29.460 0.144 0.000 1.426 163 W HN 0.873 nan 8.180 nan 0.000 0.531 164 T N -1.701 113.023 114.554 0.283 0.000 2.952 164 T HA 0.366 4.715 4.350 -0.001 0.000 0.286 164 T C -0.089 174.711 174.700 0.166 0.000 1.024 164 T CA -0.691 61.508 62.100 0.166 0.000 1.029 164 T CB 2.082 70.977 68.868 0.045 0.000 1.094 164 T HN 0.226 nan 8.240 nan 0.000 0.515 165 D N 0.840 121.294 120.400 0.090 0.000 2.361 165 D HA 0.022 4.661 4.640 -0.001 0.000 0.239 165 D C 0.358 176.607 176.300 -0.084 0.000 1.200 165 D CA -0.164 53.875 54.000 0.065 0.000 0.915 165 D CB 0.499 41.327 40.800 0.046 0.000 1.170 165 D HN 0.652 nan 8.370 nan 0.000 0.444 166 Q N 1.201 120.876 119.800 -0.209 0.000 2.388 166 Q HA -0.110 4.230 4.340 -0.001 0.000 0.302 166 Q C -0.698 175.136 176.000 -0.277 0.000 1.149 166 Q CA 0.153 55.645 55.803 -0.518 0.000 1.014 166 Q CB -0.129 28.360 28.738 -0.415 0.000 1.072 166 Q HN 0.270 nan 8.270 nan 0.000 0.395 167 D N 1.784 122.018 120.400 -0.277 0.000 4.969 167 D HA -0.189 4.450 4.640 -0.001 0.000 0.168 167 D C 0.655 176.882 176.300 -0.122 0.000 1.078 167 D CA 1.097 54.991 54.000 -0.176 0.000 0.693 167 D CB 0.607 41.306 40.800 -0.170 0.000 1.245 167 D HN 0.611 nan 8.370 nan 0.000 0.682 168 S N 2.879 118.531 115.700 -0.081 0.000 2.607 168 S HA -0.033 4.437 4.470 -0.001 0.000 0.224 168 S C 1.410 175.983 174.600 -0.045 0.000 0.969 168 S CA 0.175 58.344 58.200 -0.051 0.000 0.927 168 S CB 0.363 63.544 63.200 -0.031 0.000 0.772 168 S HN 0.481 nan 8.310 nan 0.000 0.533 169 K N 1.182 121.547 120.400 -0.057 0.000 2.225 169 K HA 0.027 4.347 4.320 -0.001 0.000 0.204 169 K C 0.922 177.490 176.600 -0.053 0.000 1.047 169 K CA 1.309 57.567 56.287 -0.048 0.000 0.970 169 K CB 0.086 32.558 32.500 -0.046 0.000 0.939 169 K HN 0.507 nan 8.250 nan 0.000 0.472 170 D N -1.173 119.186 120.400 -0.069 0.000 2.433 170 D HA 0.051 4.691 4.640 -0.001 0.000 0.211 170 D C -0.277 175.974 176.300 -0.082 0.000 1.114 170 D CA 0.089 54.049 54.000 -0.066 0.000 0.837 170 D CB 0.584 41.350 40.800 -0.055 0.000 0.984 170 D HN -0.045 nan 8.370 nan 0.000 0.505 171 S N -0.639 115.002 115.700 -0.099 0.000 3.698 171 S HA -0.157 4.313 4.470 -0.001 0.000 0.338 171 S C 0.539 175.078 174.600 -0.101 0.000 1.089 171 S CA 1.004 59.137 58.200 -0.111 0.000 0.991 171 S CB -2.494 60.649 63.200 -0.094 0.000 0.909 171 S HN 0.871 nan 8.310 nan 0.000 0.485 172 T N -2.304 112.166 114.554 -0.139 0.000 2.735 172 T HA 0.848 5.197 4.350 -0.001 0.000 0.262 172 T C -0.431 174.051 174.700 -0.364 0.000 0.955 172 T CA -0.673 61.377 62.100 -0.083 0.000 1.022 172 T CB 1.135 69.992 68.868 -0.018 0.000 1.455 172 T HN 0.171 nan 8.240 nan 0.000 0.583 173 Y N -1.218 118.904 120.300 -0.297 0.000 2.644 173 Y HA 0.691 5.241 4.550 -0.000 0.000 0.338 173 Y C -0.254 174.988 175.900 -1.096 0.000 1.119 173 Y CA -0.663 57.166 58.100 -0.451 0.000 1.060 173 Y CB 2.800 41.115 38.460 -0.242 0.000 1.294 173 Y HN 0.921 nan 8.280 nan 0.000 0.472 174 S N 1.710 117.054 115.700 -0.593 0.000 2.565 174 S HA 0.748 5.217 4.470 -0.001 0.000 0.274 174 S C -1.375 173.293 174.600 0.115 0.000 1.144 174 S CA -1.019 56.945 58.200 -0.393 0.000 0.849 174 S CB 1.613 64.700 63.200 -0.188 0.000 1.103 174 S HN 0.599 nan 8.310 nan 0.000 0.455 175 M N 0.021 119.814 119.600 0.321 0.000 2.618 175 M HA 0.819 5.298 4.480 -0.001 0.000 0.281 175 M C -0.877 175.493 176.300 0.117 0.000 1.267 175 M CA -0.795 54.559 55.300 0.091 0.000 0.845 175 M CB 2.052 34.504 32.600 -0.247 0.000 1.732 175 M HN 0.520 nan 8.290 nan 0.000 0.461 176 S N 0.646 116.362 115.700 0.027 0.000 2.482 176 S HA 0.660 5.129 4.470 -0.001 0.000 0.303 176 S C -1.078 173.516 174.600 -0.011 0.000 1.091 176 S CA -0.447 57.876 58.200 0.205 0.000 1.057 176 S CB 1.921 65.329 63.200 0.346 0.000 1.031 176 S HN 0.761 nan 8.310 nan 0.000 0.485 177 S N 2.448 118.160 115.700 0.019 0.000 2.449 177 S HA 0.678 5.147 4.470 -0.001 0.000 0.310 177 S C -0.955 173.762 174.600 0.195 0.000 1.096 177 S CA -0.337 57.879 58.200 0.025 0.000 1.095 177 S CB 1.037 64.174 63.200 -0.105 0.000 1.007 177 S HN 0.797 nan 8.310 nan 0.000 0.474 178 T N 5.658 120.327 114.554 0.191 0.000 3.089 178 T HA 0.278 4.627 4.350 -0.001 0.000 0.340 178 T C -0.976 173.790 174.700 0.110 0.000 1.008 178 T CA -0.365 61.787 62.100 0.086 0.000 1.096 178 T CB 0.318 69.188 68.868 0.003 0.000 1.024 178 T HN 0.606 nan 8.240 nan 0.000 0.477 179 L N 4.526 125.789 121.223 0.068 0.000 2.302 179 L HA 0.383 4.723 4.340 -0.001 0.000 0.285 179 L C 0.069 176.852 176.870 -0.145 0.000 1.090 179 L CA -0.033 54.773 54.840 -0.056 0.000 0.866 179 L CB 0.280 42.011 42.059 -0.547 0.000 1.244 179 L HN 0.509 nan 8.230 nan 0.000 0.435 180 T N 5.310 119.838 114.554 -0.043 0.000 2.869 180 T HA 0.437 4.787 4.350 -0.001 0.000 0.295 180 T C 0.546 175.240 174.700 -0.010 0.000 0.987 180 T CA 0.022 62.100 62.100 -0.038 0.000 1.109 180 T CB 1.665 70.531 68.868 -0.004 0.000 0.932 180 T HN 0.502 nan 8.240 nan 0.000 0.518 181 L N 1.270 122.487 121.223 -0.010 0.000 3.236 181 L HA 0.645 4.985 4.340 -0.001 0.000 0.225 181 L C 0.028 176.923 176.870 0.043 0.000 1.995 181 L CA -0.910 53.954 54.840 0.040 0.000 2.089 181 L CB 1.235 43.340 42.059 0.076 0.000 2.074 181 L HN 0.738 nan 8.230 nan 0.000 0.567 182 T N -3.599 111.001 114.554 0.077 0.000 2.853 182 T HA 0.230 4.580 4.350 -0.001 0.000 0.311 182 T C 0.085 174.873 174.700 0.147 0.000 1.307 182 T CA -0.708 61.442 62.100 0.083 0.000 1.019 182 T CB 2.403 71.316 68.868 0.076 0.000 1.264 182 T HN 0.413 nan 8.240 nan 0.000 0.497 183 K N 0.701 121.182 120.400 0.135 0.000 2.001 183 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 183 K C 1.297 177.984 176.600 0.146 0.000 1.048 183 K CA 2.199 58.602 56.287 0.194 0.000 0.932 183 K CB -0.614 31.965 32.500 0.131 0.000 0.715 183 K HN 0.809 nan 8.250 nan 0.000 0.437 184 D N 0.079 120.534 120.400 0.092 0.000 2.357 184 D HA -0.190 4.450 4.640 -0.001 0.000 0.216 184 D C 1.144 177.473 176.300 0.049 0.000 0.973 184 D CA 1.079 55.110 54.000 0.052 0.000 0.912 184 D CB 0.087 40.911 40.800 0.040 0.000 0.900 184 D HN 0.484 nan 8.370 nan 0.000 0.501 185 E N -1.222 119.047 120.200 0.116 0.000 2.444 185 E HA -0.041 4.309 4.350 -0.001 0.000 0.203 185 E C 1.608 178.384 176.600 0.293 0.000 0.847 185 E CA -0.404 56.108 56.400 0.187 0.000 1.142 185 E CB -0.031 29.810 29.700 0.235 0.000 1.125 185 E HN 0.084 nan 8.360 nan 0.000 0.521 186 Y N 2.494 122.924 120.300 0.216 0.000 2.102 186 Y HA -0.258 4.291 4.550 -0.001 0.000 0.280 186 Y C 1.651 177.709 175.900 0.262 0.000 1.178 186 Y CA 2.099 60.362 58.100 0.271 0.000 1.146 186 Y CB -0.084 38.430 38.460 0.091 0.000 0.968 186 Y HN -0.031 nan 8.280 nan 0.000 0.504 187 E N -0.470 119.578 120.200 -0.253 0.000 2.371 187 E HA -0.066 4.283 4.350 -0.001 0.000 0.194 187 E C 2.117 178.622 176.600 -0.159 0.000 1.012 187 E CA 0.676 56.914 56.400 -0.270 0.000 0.860 187 E CB -0.036 29.565 29.700 -0.165 0.000 0.811 187 E HN 0.664 nan 8.360 nan 0.000 0.502 188 R N -0.493 119.937 120.500 -0.117 0.000 2.254 188 R HA 0.085 4.425 4.340 -0.001 0.000 0.195 188 R C 0.686 176.814 176.300 -0.287 0.000 0.957 188 R CA 0.364 56.343 56.100 -0.202 0.000 1.024 188 R CB 0.153 30.314 30.300 -0.231 0.000 0.952 188 R HN 0.113 nan 8.270 nan 0.000 0.484 189 H N 0.455 119.478 119.070 -0.078 0.000 2.748 189 H HA 0.254 4.810 4.556 -0.001 0.000 0.315 189 H C 0.112 175.302 175.328 -0.230 0.000 1.429 189 H CA -0.812 55.149 56.048 -0.146 0.000 1.444 189 H CB 0.910 30.579 29.762 -0.154 0.000 1.827 189 H HN 0.050 nan 8.280 nan 0.000 0.754 190 N N -0.071 118.524 118.700 -0.175 0.000 2.228 190 N HA -0.113 4.626 4.740 -0.001 0.000 0.250 190 N C 0.562 175.862 175.510 -0.350 0.000 1.249 190 N CA -0.157 52.736 53.050 -0.262 0.000 0.884 190 N CB -0.620 37.733 38.487 -0.224 0.000 0.947 190 N HN 0.357 nan 8.380 nan 0.000 0.419 191 S N -1.693 113.823 115.700 -0.306 0.000 2.564 191 S HA -0.017 4.452 4.470 -0.001 0.000 0.263 191 S C -1.117 173.191 174.600 -0.487 0.000 1.378 191 S CA 0.398 58.412 58.200 -0.309 0.000 0.996 191 S CB -0.314 62.773 63.200 -0.189 0.000 0.881 191 S HN 0.361 nan 8.310 nan 0.000 0.555 192 Y N 0.635 120.703 120.300 -0.388 0.000 2.294 192 Y HA 0.291 4.841 4.550 -0.000 0.000 0.329 192 Y C 0.072 175.943 175.900 -0.049 0.000 1.135 192 Y CA -0.595 57.328 58.100 -0.296 0.000 1.213 192 Y CB 1.394 39.486 38.460 -0.614 0.000 1.141 192 Y HN 0.612 nan 8.280 nan 0.000 0.446 193 T N 1.582 116.302 114.554 0.276 0.000 2.942 193 T HA 0.509 4.859 4.350 -0.001 0.000 0.289 193 T C -1.179 173.918 174.700 0.661 0.000 1.044 193 T CA -0.591 61.709 62.100 0.333 0.000 1.023 193 T CB 1.952 70.934 68.868 0.190 0.000 1.123 193 T HN 0.587 nan 8.240 nan 0.000 0.512 194 c N 2.142 121.063 118.600 0.535 0.000 2.369 194 c HA 0.614 5.184 4.570 -0.001 0.000 0.322 194 c C -0.860 173.292 174.090 0.103 0.000 1.258 194 c CA -0.412 56.188 56.329 0.451 0.000 1.487 194 c CB -0.293 42.493 42.510 0.461 0.000 2.165 194 c HN 0.846 nan 8.230 nan 0.000 0.483 195 E N 3.990 124.139 120.200 -0.085 0.000 2.220 195 E HA 0.496 4.845 4.350 -0.001 0.000 0.256 195 E C -0.884 175.637 176.600 -0.131 0.000 0.881 195 E CA -0.164 56.190 56.400 -0.077 0.000 0.766 195 E CB 1.858 31.541 29.700 -0.030 0.000 1.187 195 E HN 0.779 nan 8.360 nan 0.000 0.419 196 A N 2.683 125.459 122.820 -0.073 0.000 2.394 196 A HA 0.370 4.689 4.320 -0.001 0.000 0.333 196 A C 0.074 177.631 177.584 -0.044 0.000 1.397 196 A CA -0.711 51.282 52.037 -0.073 0.000 0.884 196 A CB 0.085 19.066 19.000 -0.033 0.000 1.147 196 A HN 0.444 nan 8.150 nan 0.000 0.505 197 T N 0.428 114.948 114.554 -0.056 0.000 2.733 197 T HA 0.593 4.943 4.350 -0.001 0.000 0.294 197 T C -0.460 174.239 174.700 -0.002 0.000 0.956 197 T CA -0.277 61.805 62.100 -0.030 0.000 0.987 197 T CB 0.639 69.476 68.868 -0.052 0.000 0.920 197 T HN 0.713 nan 8.240 nan 0.000 0.470 198 H N 1.087 120.097 119.070 -0.099 0.000 2.928 198 H HA 0.410 4.966 4.556 -0.000 0.000 0.371 198 H C 1.093 176.381 175.328 -0.067 0.000 1.186 198 H CA -0.989 54.990 56.048 -0.114 0.000 1.134 198 H CB 2.153 31.847 29.762 -0.114 0.000 1.824 198 H HN 0.579 nan 8.280 nan 0.000 0.554 199 K N 0.577 120.607 120.400 -0.617 0.000 2.144 199 K HA -0.171 4.148 4.320 -0.001 0.000 0.209 199 K C 0.543 177.046 176.600 -0.162 0.000 1.047 199 K CA 2.367 58.423 56.287 -0.384 0.000 0.927 199 K CB -0.311 31.949 32.500 -0.400 0.000 0.716 199 K HN 0.566 nan 8.250 nan 0.000 0.454 200 T N 0.547 115.100 114.554 -0.002 0.000 3.252 200 T HA 0.028 4.377 4.350 -0.001 0.000 0.250 200 T C -0.304 174.478 174.700 0.136 0.000 1.123 200 T CA 0.483 62.693 62.100 0.182 0.000 1.006 200 T CB -0.119 68.909 68.868 0.268 0.000 0.992 200 T HN 0.437 nan 8.240 nan 0.000 0.547 201 S N -0.671 115.080 115.700 0.085 0.000 2.603 201 S HA 0.300 4.769 4.470 -0.001 0.000 0.274 201 S C 0.847 175.461 174.600 0.024 0.000 1.168 201 S CA -0.848 57.386 58.200 0.056 0.000 0.963 201 S CB 1.620 64.860 63.200 0.066 0.000 1.078 201 S HN 0.029 nan 8.310 nan 0.000 0.477 202 T N 2.147 116.712 114.554 0.017 0.000 2.665 202 T HA -0.075 4.275 4.350 -0.001 0.000 0.268 202 T C 1.005 175.709 174.700 0.008 0.000 1.035 202 T CA 1.818 63.922 62.100 0.007 0.000 1.151 202 T CB -0.602 68.271 68.868 0.008 0.000 0.862 202 T HN 0.908 nan 8.240 nan 0.000 0.438 203 S N 2.589 118.298 115.700 0.015 0.000 2.513 203 S HA 0.457 4.926 4.470 -0.001 0.000 0.276 203 S C -2.743 171.869 174.600 0.019 0.000 1.254 203 S CA -1.692 56.517 58.200 0.016 0.000 1.053 203 S CB 1.040 64.252 63.200 0.019 0.000 0.958 203 S HN 0.074 nan 8.310 nan 0.000 0.491 204 P HA 0.109 nan 4.420 nan 0.000 0.268 204 P C -0.354 176.961 177.300 0.025 0.000 1.208 204 P CA -0.270 62.839 63.100 0.015 0.000 0.777 204 P CB 0.242 31.945 31.700 0.006 0.000 0.875 205 I N 1.680 122.267 120.570 0.028 0.000 2.581 205 I HA 0.067 4.236 4.170 -0.001 0.000 0.285 205 I C -0.063 176.077 176.117 0.037 0.000 1.129 205 I CA 0.117 61.437 61.300 0.034 0.000 1.397 205 I CB -0.244 37.779 38.000 0.038 0.000 1.399 205 I HN -0.032 nan 8.210 nan 0.000 0.537 206 V N 6.079 126.023 119.914 0.051 0.000 2.540 206 V HA 0.574 4.693 4.120 -0.001 0.000 0.302 206 V C -0.239 175.905 176.094 0.083 0.000 1.035 206 V CA -0.726 61.615 62.300 0.070 0.000 0.873 206 V CB 1.956 33.815 31.823 0.059 0.000 0.992 206 V HN 0.702 nan 8.190 nan 0.000 0.428 207 K N 3.148 123.619 120.400 0.119 0.000 2.588 207 K HA 0.699 5.018 4.320 -0.001 0.000 0.250 207 K C -0.988 175.722 176.600 0.183 0.000 0.972 207 K CA -0.037 56.325 56.287 0.125 0.000 0.821 207 K CB 1.981 34.555 32.500 0.123 0.000 1.249 207 K HN 0.956 nan 8.250 nan 0.000 0.442 208 S N 2.681 118.476 115.700 0.158 0.000 2.579 208 S HA 0.824 5.294 4.470 -0.001 0.000 0.272 208 S C -0.952 173.764 174.600 0.193 0.000 1.141 208 S CA -0.952 57.356 58.200 0.180 0.000 0.843 208 S CB 0.929 64.189 63.200 0.102 0.000 1.122 208 S HN 0.624 nan 8.310 nan 0.000 0.468 209 F N 0.112 120.098 119.950 0.061 0.000 2.631 209 F HA 0.774 5.301 4.527 -0.000 0.000 0.328 209 F C -0.459 175.374 175.800 0.055 0.000 1.067 209 F CA -1.392 56.628 58.000 0.033 0.000 0.969 209 F CB 0.677 39.678 39.000 0.001 0.000 1.332 209 F HN 0.690 nan 8.300 nan 0.000 0.490 210 N N 1.723 120.720 118.700 0.495 0.000 2.434 210 N HA 0.158 4.898 4.740 -0.001 0.000 0.273 210 N C -0.064 175.701 175.510 0.424 0.000 1.210 210 N CA -0.268 52.980 53.050 0.331 0.000 0.992 210 N CB 0.300 38.911 38.487 0.207 0.000 1.355 210 N HN 0.591 nan 8.380 nan 0.000 0.495 211 R N 1.546 122.136 120.500 0.149 0.000 2.320 211 R HA 0.025 4.364 4.340 -0.001 0.000 0.211 211 R C 0.477 176.813 176.300 0.060 0.000 0.931 211 R CA 0.035 56.202 56.100 0.112 0.000 1.071 211 R CB -0.210 30.069 30.300 -0.035 0.000 1.025 211 R HN 0.735 nan 8.270 nan 0.000 0.495 212 N N 0.287 119.028 118.700 0.068 0.000 2.333 212 N HA -0.123 4.616 4.740 -0.001 0.000 0.178 212 N C 1.312 176.857 175.510 0.059 0.000 1.018 212 N CA 0.599 53.681 53.050 0.052 0.000 0.882 212 N CB 0.055 38.560 38.487 0.030 0.000 0.984 212 N HN 0.112 nan 8.380 nan 0.000 0.434 213 E N -0.015 120.236 120.200 0.084 0.000 2.472 213 E HA 0.085 4.435 4.350 -0.001 0.000 0.196 213 E C -0.234 176.413 176.600 0.079 0.000 1.033 213 E CA -0.257 56.185 56.400 0.070 0.000 0.886 213 E CB 0.391 30.130 29.700 0.064 0.000 0.944 213 E HN 0.288 nan 8.360 nan 0.000 0.492 214 C N 0.000 119.369 119.300 0.115 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.103 59.018 0.142 0.000 1.963 214 C CB 0.000 27.888 27.740 0.246 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568