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 3nzw_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.690 174.700 -0.016 0.000 1.109 1 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 2 T N 3.169 117.715 114.554 -0.014 0.000 2.890 2 T HA 0.715 5.065 4.350 0.000 0.000 0.295 2 T C -0.398 174.306 174.700 0.007 0.000 0.993 2 T CA -0.660 61.436 62.100 -0.006 0.000 0.979 2 T CB 0.278 69.136 68.868 -0.017 0.000 0.967 2 T HN 0.682 nan 8.240 nan 0.000 0.441 3 I N 1.011 121.595 120.570 0.023 0.000 2.730 3 I HA 0.959 5.129 4.170 0.000 0.000 0.298 3 I C -0.706 175.442 176.117 0.053 0.000 1.089 3 I CA -1.444 59.878 61.300 0.037 0.000 1.041 3 I CB 2.182 40.209 38.000 0.044 0.000 1.235 3 I HN 0.447 nan 8.210 nan 0.000 0.423 4 V N 1.070 121.021 119.914 0.062 0.000 3.114 4 V HA 1.027 5.147 4.120 0.000 0.000 0.308 4 V C -0.344 175.802 176.094 0.087 0.000 1.168 4 V CA -0.338 62.010 62.300 0.079 0.000 1.015 4 V CB 1.437 33.314 31.823 0.090 0.000 1.050 4 V HN 1.152 nan 8.190 nan 0.000 0.433 5 G N 0.593 109.452 108.800 0.099 0.000 2.617 5 G HA2 0.686 4.646 3.960 0.000 0.000 0.306 5 G HA3 0.686 4.646 3.960 0.000 0.000 0.306 5 G C -1.585 173.401 174.900 0.144 0.000 1.360 5 G CA -0.772 44.389 45.100 0.101 0.000 0.983 5 G HN 1.223 nan 8.290 nan 0.000 0.496 6 V N 2.822 122.844 119.914 0.180 0.000 2.612 6 V HA 0.401 4.521 4.120 0.000 0.000 0.301 6 V C -0.394 175.888 176.094 0.313 0.000 1.059 6 V CA -1.192 61.277 62.300 0.282 0.000 0.886 6 V CB 1.902 33.908 31.823 0.305 0.000 1.007 6 V HN 0.666 nan 8.190 nan 0.000 0.426 7 K N 4.236 124.847 120.400 0.352 0.000 2.185 7 K HA 0.639 4.959 4.320 0.000 0.000 0.271 7 K C -0.684 176.146 176.600 0.383 0.000 1.013 7 K CA -0.055 56.393 56.287 0.268 0.000 0.943 7 K CB 1.609 34.286 32.500 0.294 0.000 0.998 7 K HN 0.632 nan 8.250 nan 0.000 0.468 8 F N -1.223 118.812 119.950 0.143 0.000 2.675 8 F HA 0.266 4.793 4.527 0.000 0.000 0.324 8 F C 0.272 176.101 175.800 0.048 0.000 1.106 8 F CA -1.666 56.381 58.000 0.077 0.000 0.970 8 F CB -0.035 38.984 39.000 0.031 0.000 1.385 8 F HN 0.473 nan 8.300 nan 0.000 0.489 9 N N -0.581 118.269 118.700 0.249 0.000 2.905 9 N HA -0.052 4.688 4.740 0.000 0.000 0.310 9 N C -2.459 173.043 175.510 -0.013 0.000 1.342 9 N CA -0.504 52.609 53.050 0.105 0.000 1.115 9 N CB -1.474 37.089 38.487 0.127 0.000 1.416 9 N HN 0.427 nan 8.380 nan 0.000 0.577 10 P HA 0.038 nan 4.420 nan 0.000 0.218 10 P C 0.541 177.889 177.300 0.080 0.000 1.473 10 P CA 0.376 63.519 63.100 0.072 0.000 0.957 10 P CB -0.243 31.495 31.700 0.063 0.000 1.772 11 G N -1.036 107.043 108.800 -1.202 0.000 3.257 11 G HA2 0.638 4.598 3.960 0.000 0.000 0.205 11 G HA3 0.638 4.598 3.960 0.000 0.000 0.205 11 G C -1.313 172.949 174.900 -1.064 0.000 1.234 11 G CA -0.439 44.000 45.100 -1.102 0.000 0.918 11 G HN 0.180 nan 8.290 nan 0.000 0.602 12 V N -1.305 118.331 119.914 -0.464 0.000 3.048 12 V HA 0.722 4.842 4.120 0.000 0.000 0.303 12 V C -1.413 174.802 176.094 0.201 0.000 1.214 12 V CA -0.617 61.649 62.300 -0.057 0.000 0.984 12 V CB 1.889 33.669 31.823 -0.070 0.000 1.054 12 V HN 1.158 nan 8.190 nan 0.000 0.430 13 V N 7.113 127.169 119.914 0.236 0.000 2.876 13 V HA 0.791 4.911 4.120 0.000 0.000 0.312 13 V C -0.896 175.257 176.094 0.098 0.000 1.085 13 V CA -0.378 62.014 62.300 0.153 0.000 0.945 13 V CB 1.953 33.852 31.823 0.127 0.000 1.017 13 V HN 1.033 nan 8.190 nan 0.000 0.428 14 I N 3.558 124.162 120.570 0.056 0.000 2.828 14 I HA 1.047 5.217 4.170 0.000 0.000 0.302 14 I C -0.468 175.670 176.117 0.035 0.000 1.101 14 I CA -0.777 60.562 61.300 0.065 0.000 1.031 14 I CB 2.006 40.063 38.000 0.096 0.000 1.231 14 I HN 0.907 nan 8.210 nan 0.000 0.427 15 A N 3.220 126.065 122.820 0.041 0.000 2.594 15 A HA 1.033 5.353 4.320 0.000 0.000 0.291 15 A C -1.173 176.432 177.584 0.034 0.000 1.105 15 A CA -0.262 51.789 52.037 0.025 0.000 0.694 15 A CB 1.816 20.820 19.000 0.007 0.000 1.291 15 A HN 1.678 nan 8.150 nan 0.000 0.410 16 A N 0.538 123.373 122.820 0.026 0.000 2.608 16 A HA 0.670 4.990 4.320 0.000 0.000 0.292 16 A C -1.046 176.539 177.584 0.001 0.000 1.066 16 A CA -0.074 51.972 52.037 0.016 0.000 0.676 16 A CB 0.803 19.814 19.000 0.018 0.000 1.277 16 A HN 1.185 nan 8.150 nan 0.000 0.413 17 D N -0.362 120.028 120.400 -0.017 0.000 2.447 17 D HA 0.359 4.999 4.640 0.000 0.000 0.265 17 D C 0.620 176.909 176.300 -0.019 0.000 1.250 17 D CA 0.616 54.591 54.000 -0.041 0.000 1.046 17 D CB 0.829 41.587 40.800 -0.071 0.000 1.095 17 D HN 0.744 nan 8.370 nan 0.000 0.555 18 T N -3.714 110.824 114.554 -0.027 0.000 3.252 18 T HA 0.176 4.526 4.350 0.000 0.000 0.286 18 T C 0.560 175.258 174.700 -0.003 0.000 1.013 18 T CA -0.747 61.351 62.100 -0.003 0.000 0.914 18 T CB -0.082 68.788 68.868 0.003 0.000 1.131 18 T HN 0.462 nan 8.240 nan 0.000 0.529 19 R N 1.258 121.750 120.500 -0.014 0.000 2.265 19 R HA 0.587 4.927 4.340 0.000 0.000 0.319 19 R C -0.814 175.489 176.300 0.004 0.000 1.006 19 R CA -0.271 55.824 56.100 -0.008 0.000 0.880 19 R CB 0.921 31.208 30.300 -0.021 0.000 1.077 19 R HN 0.191 nan 8.270 nan 0.000 0.454 20 S N 2.717 118.424 115.700 0.012 0.000 2.454 20 S HA 0.459 4.929 4.470 0.000 0.000 0.306 20 S C -0.854 173.754 174.600 0.013 0.000 1.100 20 S CA -0.450 57.761 58.200 0.018 0.000 1.087 20 S CB 1.260 64.476 63.200 0.027 0.000 1.019 20 S HN 0.731 nan 8.310 nan 0.000 0.480 21 T N 2.210 116.771 114.554 0.012 0.000 2.900 21 T HA 0.567 4.917 4.350 0.000 0.000 0.295 21 T C -1.385 173.320 174.700 0.009 0.000 1.044 21 T CA -0.916 61.189 62.100 0.009 0.000 0.995 21 T CB 1.565 70.436 68.868 0.005 0.000 1.072 21 T HN 0.602 nan 8.240 nan 0.000 0.473 22 Q N 2.023 121.828 119.800 0.008 0.000 2.401 22 Q HA 0.526 4.866 4.340 0.000 0.000 0.260 22 Q C 0.859 176.862 176.000 0.006 0.000 1.034 22 Q CA -0.689 55.118 55.803 0.008 0.000 0.737 22 Q CB 1.377 30.119 28.738 0.008 0.000 1.227 22 Q HN 1.347 nan 8.270 nan 0.000 0.488 23 G N 4.248 113.051 108.800 0.005 0.000 2.550 23 G HA2 -0.289 3.671 3.960 0.000 0.000 0.277 23 G HA3 -0.289 3.671 3.960 0.000 0.000 0.277 23 G C -1.658 173.244 174.900 0.004 0.000 1.190 23 G CA 0.033 45.135 45.100 0.004 0.000 0.971 23 G HN 0.573 nan 8.290 nan 0.000 0.559 24 P HA 0.308 nan 4.420 nan 0.000 0.255 24 P C 0.337 177.641 177.300 0.007 0.000 1.248 24 P CA 0.280 63.383 63.100 0.006 0.000 0.807 24 P CB 0.149 31.853 31.700 0.006 0.000 1.150 25 I N 0.447 121.021 120.570 0.007 0.000 2.365 25 I HA 0.062 4.232 4.170 0.000 0.000 0.291 25 I C 0.414 176.536 176.117 0.008 0.000 1.004 25 I CA -0.769 60.535 61.300 0.007 0.000 1.311 25 I CB 1.685 39.688 38.000 0.006 0.000 1.401 25 I HN -0.333 nan 8.210 nan 0.000 0.491 26 V N 7.253 127.172 119.914 0.009 0.000 2.387 26 V HA 0.196 4.316 4.120 0.000 0.000 0.260 26 V C 1.150 177.250 176.094 0.011 0.000 1.054 26 V CA 0.264 62.569 62.300 0.009 0.000 0.967 26 V CB 0.271 32.100 31.823 0.010 0.000 1.036 26 V HN 1.015 nan 8.190 nan 0.000 0.481 27 A N 3.928 126.756 122.820 0.012 0.000 1.855 27 A HA 0.019 4.339 4.320 0.000 0.000 0.213 27 A C 1.058 178.652 177.584 0.016 0.000 1.195 27 A CA 0.896 52.941 52.037 0.014 0.000 0.610 27 A CB 0.008 19.016 19.000 0.014 0.000 0.837 27 A HN 0.687 nan 8.150 nan 0.000 0.444 28 D N -1.005 119.406 120.400 0.018 0.000 2.471 28 D HA 0.364 5.004 4.640 0.000 0.000 0.245 28 D C 0.196 176.508 176.300 0.018 0.000 1.116 28 D CA -0.351 53.662 54.000 0.022 0.000 0.853 28 D CB 1.187 42.004 40.800 0.029 0.000 1.123 28 D HN 0.146 nan 8.370 nan 0.000 0.540 29 K N 1.975 122.385 120.400 0.017 0.000 2.486 29 K HA 0.043 4.363 4.320 0.000 0.000 0.194 29 K C 0.619 177.225 176.600 0.010 0.000 1.033 29 K CA 0.294 56.588 56.287 0.012 0.000 1.004 29 K CB 0.246 32.753 32.500 0.013 0.000 0.798 29 K HN 0.314 nan 8.250 nan 0.000 0.495 30 N N 0.888 119.600 118.700 0.019 0.000 2.639 30 N HA 0.046 4.786 4.740 0.000 0.000 0.265 30 N C -0.732 174.802 175.510 0.040 0.000 1.689 30 N CA -0.458 52.605 53.050 0.023 0.000 0.813 30 N CB 0.391 38.891 38.487 0.022 0.000 1.353 30 N HN 0.147 nan 8.380 nan 0.000 0.510 31 C N -0.019 119.308 119.300 0.044 0.000 2.500 31 C HA 0.875 5.335 4.460 0.000 0.000 0.367 31 C C 0.998 176.037 174.990 0.081 0.000 1.283 31 C CA -0.561 58.497 59.018 0.066 0.000 2.456 31 C CB 0.320 28.099 27.740 0.064 0.000 2.457 31 C HN 0.452 nan 8.230 nan 0.000 0.632 32 A N 1.563 124.454 122.820 0.119 0.000 2.271 32 A HA 0.551 4.871 4.320 0.000 0.000 0.317 32 A C 0.642 178.286 177.584 0.099 0.000 1.245 32 A CA -0.642 51.483 52.037 0.148 0.000 0.857 32 A CB 0.318 19.458 19.000 0.234 0.000 1.175 32 A HN 0.968 nan 8.150 nan 0.000 0.512 33 K N 1.633 122.039 120.400 0.010 0.000 2.367 33 K HA 0.151 4.471 4.320 0.000 0.000 0.194 33 K C -0.530 175.806 176.600 -0.442 0.000 1.027 33 K CA -0.018 56.173 56.287 -0.160 0.000 1.075 33 K CB 0.109 32.576 32.500 -0.054 0.000 0.845 33 K HN 0.467 nan 8.250 nan 0.000 0.529 34 L N 2.886 124.007 121.223 -0.170 0.000 2.283 34 L HA 0.120 4.460 4.340 0.000 0.000 0.287 34 L C -0.214 176.617 176.870 -0.064 0.000 1.073 34 L CA 0.202 55.022 54.840 -0.034 0.000 0.822 34 L CB -0.076 42.151 42.059 0.279 0.000 1.186 34 L HN 0.105 nan 8.230 nan 0.000 0.436 35 H N 3.017 122.143 119.070 0.093 0.000 2.567 35 H HA 0.469 5.025 4.556 0.000 0.000 0.345 35 H C -0.237 174.851 175.328 -0.400 0.000 1.169 35 H CA -0.784 55.190 56.048 -0.123 0.000 1.227 35 H CB 1.475 31.177 29.762 -0.101 0.000 1.607 35 H HN 0.400 nan 8.280 nan 0.000 0.534 36 R N 1.947 122.076 120.500 -0.619 0.000 2.346 36 R HA 0.234 4.574 4.340 0.000 0.000 0.311 36 R C 0.480 176.464 176.300 -0.527 0.000 0.983 36 R CA -0.412 55.027 56.100 -1.103 0.000 0.880 36 R CB 0.467 29.964 30.300 -1.338 0.000 1.100 36 R HN 0.499 nan 8.270 nan 0.000 0.453 37 I N 1.294 121.609 120.570 -0.425 0.000 2.628 37 I HA 0.014 4.184 4.170 0.000 0.000 0.255 37 I C 0.781 176.775 176.117 -0.205 0.000 1.119 37 I CA 0.907 62.073 61.300 -0.223 0.000 1.448 37 I CB -0.287 37.639 38.000 -0.123 0.000 1.133 37 I HN 0.681 nan 8.210 nan 0.000 0.438 38 S N -0.875 114.687 115.700 -0.230 0.000 2.688 38 S HA 0.442 4.912 4.470 0.000 0.000 0.275 38 S C -2.416 172.103 174.600 -0.136 0.000 1.175 38 S CA -0.921 57.197 58.200 -0.135 0.000 0.818 38 S CB 1.585 64.758 63.200 -0.045 0.000 1.157 38 S HN -0.263 nan 8.310 nan 0.000 0.482 39 P HA -0.054 nan 4.420 nan 0.000 0.216 39 P C 0.435 177.901 177.300 0.277 0.000 1.154 39 P CA 1.572 64.733 63.100 0.102 0.000 0.865 39 P CB -0.000 31.760 31.700 0.101 0.000 0.789 40 K N -1.862 118.665 120.400 0.212 0.000 2.478 40 K HA 0.225 4.545 4.320 0.000 0.000 0.205 40 K C -0.348 176.437 176.600 0.308 0.000 1.033 40 K CA -0.200 56.266 56.287 0.298 0.000 1.091 40 K CB 0.539 33.151 32.500 0.185 0.000 0.844 40 K HN 0.075 nan 8.250 nan 0.000 0.507 41 I N 0.855 121.551 120.570 0.210 0.000 2.420 41 I HA 0.259 4.429 4.170 0.000 0.000 0.282 41 I C -0.980 175.170 176.117 0.055 0.000 1.019 41 I CA -0.452 60.944 61.300 0.161 0.000 1.130 41 I CB 0.561 38.597 38.000 0.060 0.000 1.262 41 I HN -0.029 nan 8.210 nan 0.000 0.454 42 W N 5.291 126.611 121.300 0.033 0.000 2.578 42 W HA 0.740 5.400 4.660 0.000 0.000 0.353 42 W C -0.185 176.355 176.519 0.036 0.000 1.088 42 W CA -0.516 56.842 57.345 0.021 0.000 1.235 42 W CB 1.613 31.078 29.460 0.009 0.000 1.362 42 W HN 0.398 nan 8.180 nan 0.000 0.592 43 C N 1.840 121.258 119.300 0.196 0.000 2.898 43 C HA 0.927 5.387 4.460 0.000 0.000 0.304 43 C C -0.733 174.315 174.990 0.096 0.000 1.237 43 C CA -0.471 58.630 59.018 0.139 0.000 1.529 43 C CB 0.328 28.127 27.740 0.098 0.000 2.021 43 C HN 0.769 nan 8.230 nan 0.000 0.474 44 A N 2.667 125.535 122.820 0.079 0.000 2.393 44 A HA 0.930 5.250 4.320 0.000 0.000 0.306 44 A C -0.330 177.290 177.584 0.059 0.000 1.050 44 A CA 0.110 52.157 52.037 0.016 0.000 0.724 44 A CB 1.357 20.382 19.000 0.041 0.000 1.248 44 A HN 1.643 nan 8.150 nan 0.000 0.424 45 G N -0.280 108.550 108.800 0.050 0.000 2.574 45 G HA2 0.845 4.805 3.960 0.000 0.000 0.299 45 G HA3 0.845 4.805 3.960 0.000 0.000 0.299 45 G C -0.643 174.316 174.900 0.098 0.000 1.298 45 G CA 0.017 45.182 45.100 0.109 0.000 0.952 45 G HN 1.686 nan 8.290 nan 0.000 0.477 46 A N -0.714 122.182 122.820 0.126 0.000 2.469 46 A HA 1.078 5.398 4.320 0.000 0.000 0.299 46 A C 0.473 178.143 177.584 0.144 0.000 1.098 46 A CA 0.350 52.439 52.037 0.087 0.000 0.737 46 A CB 1.449 20.466 19.000 0.028 0.000 1.312 46 A HN 2.693 nan 8.150 nan 0.000 0.414 47 G N -0.650 108.194 108.800 0.074 0.000 2.451 47 G HA2 0.132 4.093 3.960 0.000 0.000 0.208 47 G HA3 0.132 4.093 3.960 0.000 0.000 0.208 47 G C -0.053 174.906 174.900 0.098 0.000 1.248 47 G CA -0.203 44.966 45.100 0.117 0.000 0.989 47 G HN 1.549 nan 8.290 nan 0.000 0.559 48 T N 2.026 116.644 114.554 0.107 0.000 2.734 48 T HA 0.405 4.755 4.350 0.000 0.000 0.269 48 T C 1.861 176.594 174.700 0.056 0.000 0.964 48 T CA 1.235 63.373 62.100 0.062 0.000 1.226 48 T CB 0.670 69.566 68.868 0.047 0.000 0.910 48 T HN 1.728 nan 8.240 nan 0.000 0.534 49 A N 4.319 127.169 122.820 0.051 0.000 1.903 49 A HA -0.114 4.206 4.320 0.000 0.000 0.219 49 A C 2.593 180.197 177.584 0.034 0.000 1.191 49 A CA 1.962 54.033 52.037 0.057 0.000 0.638 49 A CB -1.046 17.985 19.000 0.052 0.000 0.823 49 A HN 0.908 nan 8.150 nan 0.000 0.451 50 A N -0.485 122.342 122.820 0.012 0.000 1.933 50 A HA -0.189 4.131 4.320 0.000 0.000 0.218 50 A C 1.791 179.359 177.584 -0.026 0.000 1.175 50 A CA 1.961 53.990 52.037 -0.013 0.000 0.628 50 A CB -0.550 18.439 19.000 -0.018 0.000 0.814 50 A HN 0.504 nan 8.150 nan 0.000 0.444 51 D N -0.418 119.974 120.400 -0.014 0.000 2.084 51 D HA -0.122 4.518 4.640 0.000 0.000 0.196 51 D C 2.444 178.736 176.300 -0.014 0.000 0.985 51 D CA 2.299 56.284 54.000 -0.026 0.000 0.826 51 D CB -0.786 40.002 40.800 -0.021 0.000 0.978 51 D HN 0.605 nan 8.370 nan 0.000 0.456 52 T N -0.622 113.948 114.554 0.026 0.000 2.720 52 T HA -0.218 4.132 4.350 0.000 0.000 0.268 52 T C 1.883 176.589 174.700 0.010 0.000 1.037 52 T CA 1.689 63.822 62.100 0.056 0.000 1.144 52 T CB -0.224 68.722 68.868 0.132 0.000 0.864 52 T HN -0.029 nan 8.240 nan 0.000 0.444 53 E N 2.216 122.388 120.200 -0.047 0.000 2.051 53 E HA 0.026 4.376 4.350 0.000 0.000 0.192 53 E C 2.354 178.844 176.600 -0.183 0.000 0.991 53 E CA 1.615 57.885 56.400 -0.216 0.000 0.799 53 E CB -0.985 28.600 29.700 -0.192 0.000 0.748 53 E HN 0.631 nan 8.360 nan 0.000 0.449 54 A N 0.209 122.958 122.820 -0.118 0.000 1.873 54 A HA -0.103 4.217 4.320 0.000 0.000 0.215 54 A C 2.558 180.068 177.584 -0.124 0.000 1.186 54 A CA 1.503 53.472 52.037 -0.114 0.000 0.616 54 A CB -0.979 17.967 19.000 -0.090 0.000 0.823 54 A HN 0.244 nan 8.150 nan 0.000 0.442 55 V N -0.373 119.480 119.914 -0.102 0.000 2.490 55 V HA -0.185 3.935 4.120 0.000 0.000 0.250 55 V C 2.618 178.637 176.094 -0.125 0.000 1.061 55 V CA 2.688 64.918 62.300 -0.118 0.000 1.064 55 V CB -0.643 31.158 31.823 -0.036 0.000 0.670 55 V HN 0.633 nan 8.190 nan 0.000 0.461 56 T N -0.645 113.847 114.554 -0.102 0.000 2.812 56 T HA -0.168 4.182 4.350 0.000 0.000 0.264 56 T C 1.782 176.399 174.700 -0.138 0.000 1.042 56 T CA 1.630 63.671 62.100 -0.099 0.000 1.140 56 T CB -0.096 68.725 68.868 -0.078 0.000 0.870 56 T HN 0.601 nan 8.240 nan 0.000 0.445 57 Q N 0.062 119.767 119.800 -0.158 0.000 2.187 57 Q HA 0.053 4.393 4.340 0.000 0.000 0.199 57 Q C 2.257 178.176 176.000 -0.135 0.000 0.957 57 Q CA 0.713 56.427 55.803 -0.149 0.000 0.857 57 Q CB -0.216 28.433 28.738 -0.147 0.000 0.929 57 Q HN 0.308 nan 8.270 nan 0.000 0.453 58 L N 0.648 121.780 121.223 -0.151 0.000 1.994 58 L HA -0.161 4.179 4.340 0.000 0.000 0.208 58 L C 1.914 178.689 176.870 -0.159 0.000 1.071 58 L CA 1.625 56.367 54.840 -0.163 0.000 0.745 58 L CB -0.390 41.529 42.059 -0.234 0.000 0.892 58 L HN 0.097 nan 8.230 nan 0.000 0.431 59 I N 0.275 120.741 120.570 -0.173 0.000 2.286 59 I HA -0.138 4.033 4.170 0.000 0.000 0.248 59 I C 2.508 178.557 176.117 -0.112 0.000 1.115 59 I CA 1.436 62.650 61.300 -0.143 0.000 1.392 59 I CB -1.409 36.512 38.000 -0.131 0.000 1.065 59 I HN 0.347 nan 8.210 nan 0.000 0.418 60 G N -1.100 107.631 108.800 -0.115 0.000 2.422 60 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 60 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 60 G C 1.834 176.682 174.900 -0.086 0.000 1.146 60 G CA 1.102 46.137 45.100 -0.108 0.000 0.769 60 G HN 0.436 nan 8.290 nan 0.000 0.547 61 S N 0.764 116.413 115.700 -0.085 0.000 2.355 61 S HA -0.130 4.340 4.470 0.000 0.000 0.222 61 S C 2.299 176.872 174.600 -0.044 0.000 1.031 61 S CA 1.565 59.728 58.200 -0.062 0.000 0.993 61 S CB -0.380 62.781 63.200 -0.065 0.000 0.859 61 S HN 0.387 nan 8.310 nan 0.000 0.453 62 N N 1.311 119.978 118.700 -0.055 0.000 2.244 62 N HA 0.008 4.749 4.740 0.000 0.000 0.183 62 N C 1.703 177.206 175.510 -0.011 0.000 1.016 62 N CA 0.889 53.916 53.050 -0.038 0.000 0.866 62 N CB -0.365 38.084 38.487 -0.064 0.000 0.980 62 N HN 0.385 nan 8.380 nan 0.000 0.430 63 I N 1.603 122.154 120.570 -0.033 0.000 2.315 63 I HA -0.175 3.995 4.170 0.000 0.000 0.248 63 I C 2.375 178.518 176.117 0.043 0.000 1.117 63 I CA 0.946 62.239 61.300 -0.011 0.000 1.404 63 I CB -0.705 37.268 38.000 -0.045 0.000 1.071 63 I HN 0.265 nan 8.210 nan 0.000 0.419 64 E N 1.097 121.305 120.200 0.014 0.000 2.047 64 E HA -0.193 4.157 4.350 0.000 0.000 0.191 64 E C 2.439 179.068 176.600 0.049 0.000 0.987 64 E CA 0.974 57.387 56.400 0.022 0.000 0.799 64 E CB -0.031 29.666 29.700 -0.004 0.000 0.752 64 E HN 0.392 nan 8.360 nan 0.000 0.449 65 L N 0.606 121.857 121.223 0.046 0.000 2.079 65 L HA -0.216 4.124 4.340 0.000 0.000 0.210 65 L C 2.908 179.839 176.870 0.102 0.000 1.081 65 L CA 1.427 56.304 54.840 0.062 0.000 0.752 65 L CB -0.747 41.336 42.059 0.039 0.000 0.896 65 L HN 0.397 nan 8.230 nan 0.000 0.433 66 H N -0.784 118.286 119.070 0.001 0.000 2.389 66 H HA -0.155 4.402 4.556 0.000 0.000 0.299 66 H C 2.444 177.809 175.328 0.063 0.000 1.081 66 H CA 1.675 57.724 56.048 0.001 0.000 1.345 66 H CB 0.377 30.116 29.762 -0.039 0.000 1.393 66 H HN 0.242 nan 8.280 nan 0.000 0.520 67 S N -0.092 115.689 115.700 0.135 0.000 2.368 67 S HA -0.095 4.375 4.470 0.000 0.000 0.225 67 S C 2.179 176.802 174.600 0.038 0.000 1.030 67 S CA 0.782 59.031 58.200 0.081 0.000 0.999 67 S CB -0.173 63.076 63.200 0.081 0.000 0.844 67 S HN 0.251 nan 8.310 nan 0.000 0.459 68 L N 0.491 121.745 121.223 0.051 0.000 2.093 68 L HA 0.084 4.424 4.340 0.000 0.000 0.208 68 L C 2.086 178.980 176.870 0.040 0.000 1.085 68 L CA 1.625 56.488 54.840 0.038 0.000 0.755 68 L CB -1.420 40.665 42.059 0.044 0.000 0.904 68 L HN 0.506 nan 8.230 nan 0.000 0.435 69 Y N 0.296 120.542 120.300 -0.089 0.000 2.263 69 Y HA -0.179 4.371 4.550 0.000 0.000 0.292 69 Y C 2.455 178.270 175.900 -0.142 0.000 1.130 69 Y CA 1.772 59.805 58.100 -0.111 0.000 1.179 69 Y CB -0.097 38.286 38.460 -0.128 0.000 0.998 69 Y HN 0.322 nan 8.280 nan 0.000 0.532 70 T N -4.274 110.301 114.554 0.035 0.000 3.086 70 T HA 0.148 4.498 4.350 0.000 0.000 0.250 70 T C 0.915 175.594 174.700 -0.034 0.000 1.074 70 T CA 0.490 62.573 62.100 -0.028 0.000 0.988 70 T CB -0.406 68.387 68.868 -0.125 0.000 0.988 70 T HN 0.199 nan 8.240 nan 0.000 0.530 71 S N 0.769 116.452 115.700 -0.028 0.000 3.521 71 S HA -0.166 4.304 4.470 0.000 0.000 0.328 71 S C 0.173 174.774 174.600 0.002 0.000 1.165 71 S CA 0.627 58.817 58.200 -0.017 0.000 0.941 71 S CB -1.327 61.854 63.200 -0.031 0.000 0.951 71 S HN 0.767 nan 8.310 nan 0.000 0.539 72 R N 0.456 120.964 120.500 0.014 0.000 2.807 72 R HA 0.426 4.766 4.340 0.000 0.000 0.276 72 R C -0.396 175.935 176.300 0.053 0.000 0.979 72 R CA -1.045 55.075 56.100 0.034 0.000 0.928 72 R CB 0.843 31.169 30.300 0.042 0.000 1.191 72 R HN 0.104 nan 8.270 nan 0.000 0.471 73 E N 2.109 122.342 120.200 0.056 0.000 2.415 73 E HA 0.088 4.438 4.350 0.000 0.000 0.262 73 E C -2.146 174.501 176.600 0.078 0.000 1.038 73 E CA -1.462 54.976 56.400 0.063 0.000 0.921 73 E CB 0.208 29.946 29.700 0.062 0.000 0.950 73 E HN 0.243 nan 8.360 nan 0.000 0.438 74 P HA 0.120 nan 4.420 nan 0.000 0.271 74 P C -0.398 176.938 177.300 0.059 0.000 1.216 74 P CA 0.209 63.354 63.100 0.074 0.000 0.776 74 P CB 0.620 32.350 31.700 0.049 0.000 0.881 75 R N 1.618 122.139 120.500 0.035 0.000 2.532 75 R HA 0.280 4.620 4.340 0.000 0.000 0.295 75 R C 1.039 177.327 176.300 -0.020 0.000 0.968 75 R CA -0.848 55.257 56.100 0.010 0.000 0.916 75 R CB 1.153 31.447 30.300 -0.011 0.000 1.124 75 R HN 0.174 nan 8.270 nan 0.000 0.463 76 V N 2.300 122.203 119.914 -0.019 0.000 2.392 76 V HA -0.231 3.889 4.120 0.000 0.000 0.249 76 V C 2.279 178.377 176.094 0.007 0.000 1.059 76 V CA 2.131 64.455 62.300 0.040 0.000 1.051 76 V CB -0.518 31.378 31.823 0.122 0.000 0.658 76 V HN 0.772 nan 8.190 nan 0.000 0.455 77 V N -2.490 117.363 119.914 -0.103 0.000 2.720 77 V HA -0.164 3.956 4.120 0.000 0.000 0.256 77 V C 2.172 178.161 176.094 -0.176 0.000 1.082 77 V CA 2.123 64.314 62.300 -0.181 0.000 1.101 77 V CB -0.844 30.871 31.823 -0.179 0.000 0.693 77 V HN 0.463 nan 8.190 nan 0.000 0.479 78 S N 0.961 116.579 115.700 -0.137 0.000 2.377 78 S HA 0.127 4.598 4.470 0.000 0.000 0.223 78 S C 2.290 176.799 174.600 -0.152 0.000 1.030 78 S CA 1.331 59.431 58.200 -0.167 0.000 0.970 78 S CB -0.419 62.661 63.200 -0.200 0.000 0.830 78 S HN 0.854 nan 8.310 nan 0.000 0.473 79 A N 1.328 124.085 122.820 -0.105 0.000 1.933 79 A HA -0.043 4.277 4.320 0.000 0.000 0.218 79 A C 2.102 179.634 177.584 -0.086 0.000 1.175 79 A CA 1.245 53.234 52.037 -0.080 0.000 0.628 79 A CB -0.684 18.297 19.000 -0.031 0.000 0.814 79 A HN 0.411 nan 8.150 nan 0.000 0.444 80 L N -0.661 120.491 121.223 -0.119 0.000 2.017 80 L HA -0.180 4.161 4.340 0.000 0.000 0.208 80 L C 2.533 179.295 176.870 -0.181 0.000 1.073 80 L CA 2.626 57.352 54.840 -0.192 0.000 0.745 80 L CB -0.595 41.194 42.059 -0.450 0.000 0.894 80 L HN 0.478 nan 8.230 nan 0.000 0.432 81 Q N -1.051 118.637 119.800 -0.186 0.000 2.079 81 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 81 Q C 2.127 178.067 176.000 -0.100 0.000 0.974 81 Q CA 2.116 57.828 55.803 -0.153 0.000 0.840 81 Q CB -0.168 28.476 28.738 -0.156 0.000 0.898 81 Q HN 0.546 nan 8.270 nan 0.000 0.430 82 M N -0.795 118.746 119.600 -0.099 0.000 2.132 82 M HA -0.124 4.356 4.480 0.000 0.000 0.263 82 M C 1.924 178.216 176.300 -0.013 0.000 1.065 82 M CA 1.138 56.398 55.300 -0.066 0.000 1.122 82 M CB -0.202 32.336 32.600 -0.102 0.000 1.365 82 M HN 0.209 nan 8.290 nan 0.000 0.411 83 L N 0.558 121.764 121.223 -0.028 0.000 1.994 83 L HA -0.236 4.104 4.340 0.000 0.000 0.208 83 L C 2.619 179.528 176.870 0.065 0.000 1.071 83 L CA 1.684 56.533 54.840 0.015 0.000 0.745 83 L CB -0.733 41.321 42.059 -0.008 0.000 0.892 83 L HN 0.323 nan 8.230 nan 0.000 0.431 84 K N -0.050 120.358 120.400 0.013 0.000 2.063 84 K HA -0.230 4.090 4.320 0.000 0.000 0.208 84 K C 1.915 178.568 176.600 0.087 0.000 1.048 84 K CA 1.617 57.921 56.287 0.028 0.000 0.928 84 K CB -0.386 32.088 32.500 -0.042 0.000 0.713 84 K HN 0.341 nan 8.250 nan 0.000 0.442 85 Q N -0.446 119.391 119.800 0.062 0.000 2.167 85 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 85 Q C 2.055 178.156 176.000 0.169 0.000 0.970 85 Q CA 1.649 57.507 55.803 0.092 0.000 0.855 85 Q CB -0.247 28.508 28.738 0.029 0.000 0.911 85 Q HN 0.599 nan 8.270 nan 0.000 0.438 86 H N 0.978 120.097 119.070 0.082 0.000 2.307 86 H HA -0.025 4.531 4.556 0.000 0.000 0.303 86 H C 1.894 177.340 175.328 0.196 0.000 1.073 86 H CA 1.398 57.525 56.048 0.131 0.000 1.338 86 H CB -0.131 29.682 29.762 0.084 0.000 1.389 86 H HN 0.070 nan 8.280 nan 0.000 0.503 87 L N -0.771 120.544 121.223 0.152 0.000 2.042 87 L HA -0.170 4.170 4.340 0.000 0.000 0.210 87 L C 2.276 179.161 176.870 0.025 0.000 1.076 87 L CA 1.376 56.250 54.840 0.056 0.000 0.749 87 L CB -0.557 41.523 42.059 0.034 0.000 0.893 87 L HN 0.290 nan 8.230 nan 0.000 0.432 88 F N 1.091 121.022 119.950 -0.033 0.000 2.134 88 F HA -0.254 4.273 4.527 0.000 0.000 0.299 88 F C 2.614 178.366 175.800 -0.079 0.000 1.097 88 F CA 1.761 59.735 58.000 -0.043 0.000 1.264 88 F CB -0.176 38.802 39.000 -0.037 0.000 1.001 88 F HN -0.120 nan 8.300 nan 0.000 0.479 89 K N -0.864 119.485 120.400 -0.084 0.000 2.152 89 K HA -0.234 4.086 4.320 0.000 0.000 0.206 89 K C 1.170 177.465 176.600 -0.508 0.000 1.048 89 K CA 1.667 57.786 56.287 -0.280 0.000 0.933 89 K CB -0.427 31.912 32.500 -0.270 0.000 0.721 89 K HN 0.382 nan 8.250 nan 0.000 0.447 90 Y N 1.974 122.115 120.300 -0.266 0.000 2.495 90 Y HA 0.084 4.634 4.550 0.000 0.000 0.293 90 Y C 0.170 175.938 175.900 -0.220 0.000 1.186 90 Y CA -0.421 57.560 58.100 -0.198 0.000 1.266 90 Y CB -0.074 38.261 38.460 -0.208 0.000 1.101 90 Y HN 0.071 nan 8.280 nan 0.000 0.517 94 H N 0.532 119.505 119.070 -0.161 0.000 2.495 94 H HA 0.188 4.744 4.556 0.000 0.000 0.287 94 H C 0.914 176.178 175.328 -0.106 0.000 1.033 94 H CA 0.538 56.535 56.048 -0.085 0.000 1.307 94 H CB 0.556 30.308 29.762 -0.016 0.000 1.401 94 H HN 0.259 nan 8.280 nan 0.000 0.555 95 I N 1.935 122.466 120.570 -0.065 0.000 2.276 95 I HA 0.085 4.255 4.170 0.000 0.000 0.290 95 I C 0.879 176.918 176.117 -0.131 0.000 1.109 95 I CA -0.322 60.908 61.300 -0.117 0.000 1.229 95 I CB 0.977 38.870 38.000 -0.180 0.000 1.452 95 I HN 0.036 nan 8.210 nan 0.000 0.497 96 G N 5.794 114.554 108.800 -0.067 0.000 3.084 96 G HA2 0.280 4.240 3.960 0.000 0.000 0.254 96 G HA3 0.280 4.240 3.960 0.000 0.000 0.254 96 G C 0.466 175.363 174.900 -0.005 0.000 0.834 96 G CA -0.196 44.893 45.100 -0.018 0.000 1.999 96 G HN 0.685 nan 8.290 nan 0.000 0.611 97 A N 1.146 123.860 122.820 -0.176 0.000 2.288 97 A HA 0.743 5.063 4.320 0.000 0.000 0.320 97 A C -1.186 176.226 177.584 -0.285 0.000 1.217 97 A CA -0.667 51.313 52.037 -0.095 0.000 0.840 97 A CB 0.805 19.776 19.000 -0.050 0.000 1.179 97 A HN 0.436 nan 8.150 nan 0.000 0.504 98 Y N 2.445 122.757 120.300 0.020 0.000 2.326 98 Y HA 0.597 5.147 4.550 0.000 0.000 0.331 98 Y C -0.170 175.766 175.900 0.060 0.000 0.962 98 Y CA -0.451 57.665 58.100 0.026 0.000 1.167 98 Y CB 1.673 40.098 38.460 -0.058 0.000 1.148 98 Y HN 0.565 nan 8.280 nan 0.000 0.463 99 L N 4.052 125.391 121.223 0.194 0.000 2.327 99 L HA 0.682 5.022 4.340 0.000 0.000 0.258 99 L C -0.909 176.060 176.870 0.165 0.000 1.024 99 L CA -1.052 53.883 54.840 0.158 0.000 0.825 99 L CB 2.790 44.920 42.059 0.118 0.000 1.386 99 L HN 0.500 nan 8.230 nan 0.000 0.417 100 I N 2.018 122.672 120.570 0.140 0.000 2.448 100 I HA 0.347 4.517 4.170 0.000 0.000 0.281 100 I C -0.906 175.292 176.117 0.136 0.000 1.027 100 I CA -0.599 60.782 61.300 0.135 0.000 1.111 100 I CB 2.154 40.221 38.000 0.112 0.000 1.236 100 I HN 0.238 nan 8.210 nan 0.000 0.452 101 V N 6.928 126.939 119.914 0.160 0.000 2.435 101 V HA 0.902 5.022 4.120 0.000 0.000 0.290 101 V C -0.224 175.963 176.094 0.155 0.000 1.030 101 V CA 0.012 62.412 62.300 0.168 0.000 0.881 101 V CB 1.484 33.418 31.823 0.184 0.000 0.983 101 V HN 0.783 nan 8.190 nan 0.000 0.445 102 A N 4.447 127.355 122.820 0.146 0.000 2.515 102 A HA 1.079 5.399 4.320 0.000 0.000 0.296 102 A C -0.086 177.589 177.584 0.152 0.000 1.094 102 A CA -0.120 51.978 52.037 0.102 0.000 0.718 102 A CB 1.990 21.042 19.000 0.086 0.000 1.307 102 A HN 2.130 nan 8.150 nan 0.000 0.408 103 G N -1.378 107.494 108.800 0.120 0.000 2.325 103 G HA2 0.630 4.590 3.960 0.000 0.000 0.297 103 G HA3 0.630 4.590 3.960 0.000 0.000 0.297 103 G C -1.156 173.824 174.900 0.132 0.000 1.448 103 G CA 0.231 45.425 45.100 0.157 0.000 0.838 103 G HN 2.094 nan 8.290 nan 0.000 0.579 104 V N -1.410 118.581 119.914 0.128 0.000 2.769 104 V HA 0.973 5.093 4.120 0.000 0.000 0.312 104 V C 0.066 176.240 176.094 0.132 0.000 1.061 104 V CA 0.355 62.714 62.300 0.098 0.000 0.931 104 V CB 1.674 33.519 31.823 0.036 0.000 1.010 104 V HN 1.267 nan 8.190 nan 0.000 0.433 105 D N 0.912 121.399 120.400 0.145 0.000 2.467 105 D HA 0.074 4.714 4.640 0.000 0.000 0.111 105 D C 1.396 177.762 176.300 0.110 0.000 1.441 105 D CA 1.248 55.324 54.000 0.127 0.000 1.444 105 D CB -0.482 40.399 40.800 0.134 0.000 2.206 105 D HN 1.344 nan 8.370 nan 0.000 0.202 106 T N -1.946 112.683 114.554 0.125 0.000 7.416 106 T HA 0.021 4.371 4.350 0.000 0.000 0.282 106 T C 1.188 175.960 174.700 0.119 0.000 1.069 106 T CA 2.616 64.799 62.100 0.139 0.000 2.306 106 T CB -1.823 67.152 68.868 0.179 0.000 2.707 106 T HN 1.793 nan 8.240 nan 0.000 1.230 107 G N -0.308 108.534 108.800 0.070 0.000 2.270 107 G HA2 0.393 4.353 3.960 0.000 0.000 0.268 107 G HA3 0.393 4.353 3.960 0.000 0.000 0.268 107 G C -0.489 174.253 174.900 -0.264 0.000 1.312 107 G CA 0.008 45.041 45.100 -0.111 0.000 1.050 107 G HN 1.807 nan 8.290 nan 0.000 0.474 108 S N -0.180 115.240 115.700 -0.468 0.000 2.509 108 S HA 0.844 5.314 4.470 0.000 0.000 0.297 108 S C -0.559 173.564 174.600 -0.795 0.000 1.118 108 S CA -0.510 57.422 58.200 -0.448 0.000 1.074 108 S CB 1.584 64.588 63.200 -0.327 0.000 1.038 108 S HN 0.922 nan 8.310 nan 0.000 0.498 109 H N 1.272 120.223 119.070 -0.198 0.000 2.821 109 H HA 0.646 5.202 4.556 0.000 0.000 0.373 109 H C -1.518 173.516 175.328 -0.490 0.000 1.165 109 H CA -0.801 55.002 56.048 -0.409 0.000 1.154 109 H CB 1.845 31.368 29.762 -0.398 0.000 1.765 109 H HN 0.564 nan 8.280 nan 0.000 0.549 110 L N 2.789 123.613 121.223 -0.664 0.000 2.482 110 L HA 0.460 4.800 4.340 0.000 0.000 0.269 110 L C -1.935 174.567 176.870 -0.612 0.000 0.967 110 L CA -0.334 54.227 54.840 -0.466 0.000 0.851 110 L CB 0.718 42.621 42.059 -0.261 0.000 1.242 110 L HN 0.362 nan 8.230 nan 0.000 0.404 111 F N 1.458 121.411 119.950 0.005 0.000 2.629 111 F HA 0.819 5.346 4.527 0.000 0.000 0.316 111 F C 0.065 175.867 175.800 0.003 0.000 1.081 111 F CA -0.673 57.317 58.000 -0.017 0.000 0.954 111 F CB 2.422 41.412 39.000 -0.017 0.000 1.337 111 F HN 0.439 nan 8.300 nan 0.000 0.474 112 S N 0.923 116.753 115.700 0.217 0.000 2.526 112 S HA 0.905 5.375 4.470 0.000 0.000 0.293 112 S C -1.290 173.378 174.600 0.113 0.000 1.092 112 S CA -0.572 57.722 58.200 0.156 0.000 0.980 112 S CB 1.643 64.920 63.200 0.129 0.000 1.048 112 S HN 0.386 nan 8.310 nan 0.000 0.483 113 I N 2.277 122.944 120.570 0.162 0.000 2.569 113 I HA 0.479 4.649 4.170 0.000 0.000 0.296 113 I C -0.013 176.269 176.117 0.274 0.000 1.028 113 I CA -0.434 60.936 61.300 0.117 0.000 1.082 113 I CB 1.963 40.000 38.000 0.061 0.000 1.264 113 I HN 0.776 nan 8.210 nan 0.000 0.429 114 H N 2.645 121.706 119.070 -0.015 0.000 2.573 114 H HA 0.470 5.026 4.556 0.000 0.000 0.351 114 H C 0.724 175.865 175.328 -0.312 0.000 1.163 114 H CA -0.718 55.267 56.048 -0.104 0.000 1.205 114 H CB 2.068 31.886 29.762 0.092 0.000 1.605 114 H HN 0.785 nan 8.280 nan 0.000 0.525 115 A N 1.606 123.994 122.820 -0.719 0.000 1.971 115 A HA -0.260 4.060 4.320 0.000 0.000 0.222 115 A C 1.586 178.956 177.584 -0.357 0.000 1.182 115 A CA 1.680 53.338 52.037 -0.632 0.000 0.649 115 A CB -0.644 17.831 19.000 -0.875 0.000 0.818 115 A HN 0.761 nan 8.150 nan 0.000 0.458 116 H N -1.862 117.144 119.070 -0.107 0.000 2.547 116 H HA 0.157 4.713 4.556 0.000 0.000 0.272 116 H C 1.732 177.098 175.328 0.064 0.000 0.989 116 H CA 1.086 57.106 56.048 -0.046 0.000 1.214 116 H CB 0.159 29.919 29.762 -0.004 0.000 1.389 116 H HN 0.710 nan 8.280 nan 0.000 0.577 117 G N 0.944 109.837 108.800 0.156 0.000 2.192 117 G HA2 -0.257 3.703 3.960 0.000 0.000 0.193 117 G HA3 -0.257 3.703 3.960 0.000 0.000 0.193 117 G C 0.364 175.330 174.900 0.109 0.000 0.999 117 G CA 0.257 45.467 45.100 0.183 0.000 0.659 117 G HN 0.501 nan 8.290 nan 0.000 0.503 118 S N 0.416 116.166 115.700 0.083 0.000 2.586 118 S HA 0.784 5.254 4.470 0.000 0.000 0.274 118 S C 0.212 174.757 174.600 -0.092 0.000 1.281 118 S CA 0.670 58.860 58.200 -0.017 0.000 1.035 118 S CB 1.984 65.166 63.200 -0.030 0.000 0.962 118 S HN 1.444 nan 8.310 nan 0.000 0.512 119 T N -0.474 114.008 114.554 -0.120 0.000 2.924 119 T HA 0.719 5.069 4.350 0.000 0.000 0.291 119 T C -1.400 173.228 174.700 -0.121 0.000 1.045 119 T CA -0.803 61.219 62.100 -0.130 0.000 1.015 119 T CB 1.729 70.495 68.868 -0.171 0.000 1.103 119 T HN 0.604 nan 8.240 nan 0.000 0.496 120 D N -0.195 120.167 120.400 -0.064 0.000 2.581 120 D HA 0.586 5.226 4.640 0.000 0.000 0.232 120 D C -1.362 175.004 176.300 0.110 0.000 1.143 120 D CA -0.363 53.621 54.000 -0.026 0.000 0.881 120 D CB 2.695 43.449 40.800 -0.077 0.000 1.500 120 D HN 0.574 nan 8.370 nan 0.000 0.458 121 V N 0.096 120.056 119.914 0.077 0.000 2.735 121 V HA 0.983 5.103 4.120 0.000 0.000 0.310 121 V C -0.375 175.646 176.094 -0.121 0.000 1.061 121 V CA 0.050 62.403 62.300 0.089 0.000 0.913 121 V CB 1.476 33.395 31.823 0.159 0.000 1.005 121 V HN 0.670 nan 8.190 nan 0.000 0.428 122 G N 3.704 112.352 108.800 -0.252 0.000 2.550 122 G HA2 0.382 4.342 3.960 0.000 0.000 0.293 122 G HA3 0.382 4.342 3.960 0.000 0.000 0.293 122 G C -1.132 173.492 174.900 -0.461 0.000 1.402 122 G CA -0.121 44.764 45.100 -0.357 0.000 0.784 122 G HN 0.670 nan 8.290 nan 0.000 0.482 123 Y N -0.654 119.508 120.300 -0.230 0.000 2.509 123 Y HA 0.299 4.849 4.550 0.000 0.000 0.270 123 Y C 0.397 176.295 175.900 -0.003 0.000 1.103 123 Y CA 0.511 58.574 58.100 -0.062 0.000 1.278 123 Y CB 0.607 39.073 38.460 0.011 0.000 1.087 123 Y HN 0.520 nan 8.280 nan 0.000 0.542 124 Y N -1.345 118.819 120.300 -0.227 0.000 2.441 124 Y HA 0.740 5.290 4.550 0.000 0.000 0.334 124 Y C -1.734 174.096 175.900 -0.116 0.000 1.061 124 Y CA -2.493 55.500 58.100 -0.178 0.000 1.032 124 Y CB 0.544 38.799 38.460 -0.342 0.000 1.266 124 Y HN -0.221 nan 8.280 nan 0.000 0.441 125 L N 3.406 124.638 121.223 0.015 0.000 2.415 125 L HA 0.908 5.248 4.340 0.000 0.000 0.256 125 L C -0.704 176.201 176.870 0.059 0.000 1.010 125 L CA -1.057 53.773 54.840 -0.016 0.000 0.826 125 L CB 2.845 44.894 42.059 -0.016 0.000 1.405 125 L HN 0.888 nan 8.230 nan 0.000 0.410 126 S N 1.161 116.893 115.700 0.053 0.000 2.541 126 S HA 0.877 5.347 4.470 0.000 0.000 0.271 126 S C -1.284 173.351 174.600 0.058 0.000 1.133 126 S CA -0.770 57.468 58.200 0.063 0.000 0.876 126 S CB 1.956 65.196 63.200 0.067 0.000 1.105 126 S HN 0.535 nan 8.310 nan 0.000 0.470 127 L N 1.054 122.307 121.223 0.050 0.000 2.409 127 L HA 0.885 5.225 4.340 0.000 0.000 0.255 127 L C 0.420 177.288 176.870 -0.003 0.000 1.027 127 L CA -0.166 54.692 54.840 0.031 0.000 0.834 127 L CB 2.069 44.170 42.059 0.071 0.000 1.426 127 L HN 1.397 nan 8.230 nan 0.000 0.411 128 G N 0.293 109.060 108.800 -0.056 0.000 2.592 128 G HA2 -0.186 3.774 3.960 0.000 0.000 0.684 128 G HA3 -0.186 3.774 3.960 0.000 0.000 0.684 128 G C 0.457 175.317 174.900 -0.066 0.000 1.291 128 G CA -0.044 45.016 45.100 -0.067 0.000 0.891 128 G HN 0.917 nan 8.290 nan 0.000 0.544 129 S N -1.160 114.505 115.700 -0.060 0.000 2.419 129 S HA 0.085 4.555 4.470 0.000 0.000 0.235 129 S C 2.273 176.858 174.600 -0.025 0.000 1.019 129 S CA 2.021 60.194 58.200 -0.046 0.000 0.982 129 S CB -0.183 62.994 63.200 -0.038 0.000 0.789 129 S HN 2.176 nan 8.310 nan 0.000 0.490 130 G N 0.585 109.374 108.800 -0.018 0.000 2.985 130 G HA2 0.110 4.070 3.960 0.000 0.000 0.209 130 G HA3 0.110 4.070 3.960 0.000 0.000 0.209 130 G C 1.172 176.076 174.900 0.006 0.000 1.165 130 G CA 0.417 45.515 45.100 -0.004 0.000 0.776 130 G HN 0.525 nan 8.290 nan 0.000 0.541 131 S N 0.332 116.031 115.700 -0.001 0.000 2.378 131 S HA -0.196 4.274 4.470 0.000 0.000 0.229 131 S C 2.338 176.952 174.600 0.024 0.000 1.052 131 S CA 1.476 59.682 58.200 0.010 0.000 1.084 131 S CB -0.175 63.020 63.200 -0.007 0.000 0.950 131 S HN 0.191 nan 8.310 nan 0.000 0.440 132 L N 1.310 122.544 121.223 0.018 0.000 2.093 132 L HA 0.135 4.475 4.340 0.000 0.000 0.208 132 L C 2.740 179.632 176.870 0.036 0.000 1.085 132 L CA 1.650 56.506 54.840 0.026 0.000 0.755 132 L CB -1.116 40.954 42.059 0.019 0.000 0.904 132 L HN 0.416 nan 8.230 nan 0.000 0.435 133 A N -0.762 122.080 122.820 0.037 0.000 1.898 133 A HA -0.081 4.239 4.320 0.000 0.000 0.216 133 A C 2.489 180.108 177.584 0.059 0.000 1.181 133 A CA 1.559 53.626 52.037 0.049 0.000 0.620 133 A CB -0.834 18.197 19.000 0.053 0.000 0.819 133 A HN 0.362 nan 8.150 nan 0.000 0.442 134 A N -0.988 121.865 122.820 0.055 0.000 1.873 134 A HA -0.100 4.220 4.320 0.000 0.000 0.215 134 A C 2.159 179.794 177.584 0.085 0.000 1.186 134 A CA 2.193 54.271 52.037 0.069 0.000 0.616 134 A CB -0.485 18.552 19.000 0.062 0.000 0.823 134 A HN 0.522 nan 8.150 nan 0.000 0.442 135 M N 0.317 119.966 119.600 0.081 0.000 2.213 135 M HA 0.023 4.503 4.480 0.000 0.000 0.263 135 M C 2.031 178.382 176.300 0.085 0.000 1.062 135 M CA 1.377 56.738 55.300 0.102 0.000 1.105 135 M CB -0.681 31.969 32.600 0.083 0.000 1.385 135 M HN 0.378 nan 8.290 nan 0.000 0.417 136 A N -1.097 121.758 122.820 0.058 0.000 1.933 136 A HA -0.080 4.241 4.320 0.000 0.000 0.218 136 A C 2.158 179.744 177.584 0.004 0.000 1.175 136 A CA 1.899 53.956 52.037 0.033 0.000 0.628 136 A CB -1.075 17.944 19.000 0.031 0.000 0.814 136 A HN 0.365 nan 8.150 nan 0.000 0.444 137 V N 0.107 120.040 119.914 0.032 0.000 2.323 137 V HA -0.209 3.911 4.120 0.000 0.000 0.244 137 V C 2.542 178.642 176.094 0.009 0.000 1.041 137 V CA 1.785 64.101 62.300 0.026 0.000 1.025 137 V CB -0.752 31.143 31.823 0.120 0.000 0.656 137 V HN 0.570 nan 8.190 nan 0.000 0.451 138 L N -0.338 120.926 121.223 0.068 0.000 2.079 138 L HA -0.154 4.186 4.340 0.000 0.000 0.210 138 L C 2.579 179.409 176.870 -0.067 0.000 1.081 138 L CA 1.376 56.246 54.840 0.050 0.000 0.752 138 L CB -0.655 41.503 42.059 0.164 0.000 0.896 138 L HN 0.329 nan 8.230 nan 0.000 0.433 139 E N -0.398 119.806 120.200 0.005 0.000 2.418 139 E HA -0.073 4.277 4.350 0.000 0.000 0.197 139 E C 2.134 178.702 176.600 -0.053 0.000 1.026 139 E CA 0.621 57.029 56.400 0.013 0.000 0.862 139 E CB 0.195 29.942 29.700 0.078 0.000 0.799 139 E HN 0.362 nan 8.360 nan 0.000 0.518 140 S N -0.563 115.039 115.700 -0.163 0.000 2.503 140 S HA 0.034 4.504 4.470 0.000 0.000 0.215 140 S C 1.103 175.451 174.600 -0.419 0.000 1.003 140 S CA 0.089 58.087 58.200 -0.337 0.000 0.910 140 S CB 0.274 63.148 63.200 -0.543 0.000 0.790 140 S HN 0.312 nan 8.310 nan 0.000 0.514 141 H N -2.421 116.664 119.070 0.026 0.000 3.457 141 H HA 0.204 4.760 4.556 0.000 0.000 0.255 141 H C -0.026 175.296 175.328 -0.009 0.000 1.082 141 H CA -0.751 55.301 56.048 0.006 0.000 1.189 141 H CB -0.209 29.560 29.762 0.011 0.000 1.511 141 H HN 0.355 nan 8.280 nan 0.000 0.527 142 W N 4.583 125.809 121.300 -0.124 0.000 2.170 142 W HA 0.254 4.914 4.660 0.000 0.000 0.342 142 W C 0.116 176.538 176.519 -0.162 0.000 1.294 142 W CA 0.502 57.713 57.345 -0.224 0.000 1.246 142 W CB 0.558 29.647 29.460 -0.618 0.000 1.156 142 W HN 0.052 nan 8.180 nan 0.000 0.572 143 K N 3.447 123.134 120.400 -1.188 0.000 2.575 143 K HA 0.332 4.652 4.320 0.000 0.000 0.279 143 K C -1.402 174.162 176.600 -1.727 0.000 0.969 143 K CA -1.123 54.505 56.287 -1.097 0.000 0.868 143 K CB 1.443 33.646 32.500 -0.495 0.000 1.457 143 K HN 0.552 nan 8.250 nan 0.000 0.426 144 Q N 0.937 120.026 119.800 -1.186 0.000 2.373 144 Q HA 0.076 4.416 4.340 0.000 0.000 0.255 144 Q C -0.820 174.918 176.000 -0.437 0.000 0.980 144 Q CA 0.622 55.958 55.803 -0.779 0.000 0.882 144 Q CB 0.479 28.990 28.738 -0.379 0.000 1.249 144 Q HN 0.648 nan 8.270 nan 0.000 0.438 145 D N 1.760 122.002 120.400 -0.262 0.000 2.778 145 D HA -0.187 4.453 4.640 0.000 0.000 0.246 145 D C -1.099 175.126 176.300 -0.125 0.000 1.107 145 D CA 0.643 54.565 54.000 -0.130 0.000 0.732 145 D CB -1.094 39.641 40.800 -0.109 0.000 1.055 145 D HN 0.425 nan 8.370 nan 0.000 0.429 146 L N 0.305 121.468 121.223 -0.101 0.000 2.421 146 L HA 0.364 4.704 4.340 0.000 0.000 0.263 146 L C 1.647 178.533 176.870 0.026 0.000 1.122 146 L CA -0.278 54.515 54.840 -0.079 0.000 0.804 146 L CB 1.008 43.021 42.059 -0.076 0.000 1.150 146 L HN 0.137 nan 8.230 nan 0.000 0.457 147 T N -2.452 112.073 114.554 -0.048 0.000 2.918 147 T HA 0.182 4.532 4.350 0.000 0.000 0.283 147 T C 0.890 175.422 174.700 -0.281 0.000 1.001 147 T CA -0.804 61.253 62.100 -0.072 0.000 1.041 147 T CB 1.457 70.273 68.868 -0.085 0.000 1.028 147 T HN 0.683 nan 8.240 nan 0.000 0.511 148 K N 0.700 120.792 120.400 -0.513 0.000 2.107 148 K HA -0.283 4.037 4.320 0.000 0.000 0.211 148 K C 1.750 178.009 176.600 -0.568 0.000 1.049 148 K CA 2.247 57.901 56.287 -1.055 0.000 0.927 148 K CB -0.229 31.847 32.500 -0.706 0.000 0.714 148 K HN 0.709 nan 8.250 nan 0.000 0.452 149 E N 0.675 120.689 120.200 -0.311 0.000 2.077 149 E HA -0.152 4.198 4.350 0.000 0.000 0.193 149 E C 1.886 178.391 176.600 -0.158 0.000 0.989 149 E CA 1.635 57.920 56.400 -0.192 0.000 0.800 149 E CB -0.002 29.626 29.700 -0.120 0.000 0.746 149 E HN 0.442 nan 8.360 nan 0.000 0.452 150 E N 0.250 120.359 120.200 -0.152 0.000 2.077 150 E HA -0.171 4.179 4.350 0.000 0.000 0.193 150 E C 2.069 178.613 176.600 -0.094 0.000 0.989 150 E CA 0.934 57.269 56.400 -0.109 0.000 0.800 150 E CB -0.184 29.452 29.700 -0.106 0.000 0.746 150 E HN 0.271 nan 8.360 nan 0.000 0.452 151 A N 1.703 124.443 122.820 -0.134 0.000 1.883 151 A HA -0.194 4.126 4.320 0.000 0.000 0.217 151 A C 2.171 179.711 177.584 -0.073 0.000 1.186 151 A CA 1.192 53.194 52.037 -0.059 0.000 0.624 151 A CB -0.520 18.434 19.000 -0.076 0.000 0.822 151 A HN 0.123 nan 8.150 nan 0.000 0.444 152 I N -0.268 120.200 120.570 -0.171 0.000 2.264 152 I HA -0.210 3.960 4.170 0.000 0.000 0.248 152 I C 2.395 178.466 176.117 -0.078 0.000 1.111 152 I CA 1.520 62.711 61.300 -0.182 0.000 1.382 152 I CB -1.116 36.729 38.000 -0.259 0.000 1.060 152 I HN 0.284 nan 8.210 nan 0.000 0.418 153 K N 0.796 121.175 120.400 -0.035 0.000 2.001 153 K HA -0.149 4.171 4.320 0.000 0.000 0.208 153 K C 2.162 178.781 176.600 0.033 0.000 1.048 153 K CA 1.059 57.356 56.287 0.018 0.000 0.932 153 K CB -0.654 31.840 32.500 -0.010 0.000 0.715 153 K HN 0.155 nan 8.250 nan 0.000 0.437 154 L N 1.156 122.397 121.223 0.030 0.000 2.012 154 L HA -0.135 4.205 4.340 0.000 0.000 0.210 154 L C 2.219 179.149 176.870 0.100 0.000 1.073 154 L CA 2.285 57.173 54.840 0.081 0.000 0.748 154 L CB -0.953 41.172 42.059 0.110 0.000 0.891 154 L HN 0.172 nan 8.230 nan 0.000 0.431 155 A N -1.816 121.051 122.820 0.080 0.000 1.902 155 A HA -0.218 4.102 4.320 0.000 0.000 0.217 155 A C 2.525 180.145 177.584 0.060 0.000 1.181 155 A CA 1.945 54.027 52.037 0.074 0.000 0.623 155 A CB -1.140 17.888 19.000 0.047 0.000 0.818 155 A HN 0.524 nan 8.150 nan 0.000 0.443 156 S N -0.418 115.314 115.700 0.053 0.000 2.368 156 S HA -0.172 4.298 4.470 0.000 0.000 0.225 156 S C 1.647 176.304 174.600 0.094 0.000 1.030 156 S CA 1.645 59.899 58.200 0.091 0.000 0.999 156 S CB -0.489 62.818 63.200 0.178 0.000 0.844 156 S HN 0.567 nan 8.310 nan 0.000 0.459 157 D N 1.242 121.702 120.400 0.099 0.000 2.178 157 D HA 0.037 4.677 4.640 0.000 0.000 0.202 157 D C 2.124 178.493 176.300 0.115 0.000 0.974 157 D CA 1.144 55.214 54.000 0.115 0.000 0.841 157 D CB -0.531 40.341 40.800 0.120 0.000 0.953 157 D HN 0.461 nan 8.370 nan 0.000 0.478 158 A N 0.511 123.394 122.820 0.105 0.000 1.877 158 A HA -0.143 4.177 4.320 0.000 0.000 0.216 158 A C 2.129 179.747 177.584 0.057 0.000 1.186 158 A CA 0.930 53.023 52.037 0.094 0.000 0.620 158 A CB -0.558 18.503 19.000 0.102 0.000 0.822 158 A HN 0.112 nan 8.150 nan 0.000 0.443 159 I N 0.248 120.839 120.570 0.035 0.000 2.286 159 I HA -0.250 3.920 4.170 0.000 0.000 0.248 159 I C 2.627 178.700 176.117 -0.074 0.000 1.115 159 I CA 1.337 62.630 61.300 -0.012 0.000 1.392 159 I CB -0.581 37.410 38.000 -0.015 0.000 1.065 159 I HN 0.397 nan 8.210 nan 0.000 0.418 160 Q N -0.035 119.731 119.800 -0.056 0.000 2.084 160 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 160 Q C 2.454 178.405 176.000 -0.081 0.000 0.978 160 Q CA 1.754 57.463 55.803 -0.156 0.000 0.844 160 Q CB -0.395 28.380 28.738 0.062 0.000 0.898 160 Q HN 0.581 nan 8.270 nan 0.000 0.426 161 A N 0.977 123.846 122.820 0.081 0.000 1.948 161 A HA -0.177 4.143 4.320 0.000 0.000 0.220 161 A C 2.244 179.870 177.584 0.071 0.000 1.177 161 A CA 1.880 53.998 52.037 0.134 0.000 0.636 161 A CB -1.118 17.951 19.000 0.115 0.000 0.815 161 A HN 0.505 nan 8.150 nan 0.000 0.449 162 G N -0.418 108.382 108.800 -0.001 0.000 2.394 162 G HA2 -0.088 3.872 3.960 0.000 0.000 0.215 162 G HA3 -0.088 3.872 3.960 0.000 0.000 0.215 162 G C 1.529 176.381 174.900 -0.080 0.000 1.165 162 G CA 0.911 45.997 45.100 -0.022 0.000 0.784 162 G HN 0.467 nan 8.290 nan 0.000 0.535 163 I N -0.641 119.794 120.570 -0.226 0.000 2.163 163 I HA -0.197 3.973 4.170 0.000 0.000 0.243 163 I C 2.609 178.556 176.117 -0.282 0.000 1.085 163 I CA 1.242 62.308 61.300 -0.390 0.000 1.347 163 I CB -0.216 37.325 38.000 -0.765 0.000 1.044 163 I HN 0.329 nan 8.210 nan 0.000 0.408 164 W N 0.735 122.048 121.300 0.022 0.000 2.441 164 W HA -0.089 4.571 4.660 0.000 0.000 0.302 164 W C 2.179 178.708 176.519 0.017 0.000 1.191 164 W CA 0.417 57.773 57.345 0.018 0.000 1.327 164 W CB -0.426 29.046 29.460 0.020 0.000 1.128 164 W HN 0.078 nan 8.180 nan 0.000 0.522 165 N N -0.796 118.044 118.700 0.234 0.000 2.373 165 N HA -0.030 4.710 4.740 0.000 0.000 0.181 165 N C -0.502 175.057 175.510 0.082 0.000 1.082 165 N CA 0.365 53.500 53.050 0.142 0.000 0.885 165 N CB 0.140 38.699 38.487 0.121 0.000 0.977 165 N HN -0.090 nan 8.380 nan 0.000 0.462 166 D N -0.056 120.377 120.400 0.056 0.000 2.308 166 D HA 0.214 4.854 4.640 0.000 0.000 0.242 166 D C 0.696 177.009 176.300 0.021 0.000 1.059 166 D CA -0.432 53.585 54.000 0.027 0.000 0.830 166 D CB 1.204 42.008 40.800 0.007 0.000 1.161 166 D HN -0.101 nan 8.370 nan 0.000 0.494 167 L N 2.798 124.034 121.223 0.022 0.000 2.291 167 L HA 0.118 4.458 4.340 0.000 0.000 0.214 167 L C 2.080 178.953 176.870 0.006 0.000 1.120 167 L CA 0.866 55.718 54.840 0.019 0.000 0.799 167 L CB -0.083 41.988 42.059 0.020 0.000 0.925 167 L HN 0.566 nan 8.230 nan 0.000 0.446 168 G N -1.142 107.656 108.800 -0.002 0.000 2.920 168 G HA2 0.060 4.020 3.960 0.000 0.000 0.208 168 G HA3 0.060 4.020 3.960 0.000 0.000 0.208 168 G C 0.377 175.267 174.900 -0.017 0.000 1.159 168 G CA 0.071 45.166 45.100 -0.009 0.000 0.784 168 G HN 0.268 nan 8.290 nan 0.000 0.535 169 S N -1.730 113.955 115.700 -0.025 0.000 2.595 169 S HA 0.870 5.340 4.470 0.000 0.000 0.281 169 S C 0.015 174.571 174.600 -0.075 0.000 1.117 169 S CA -0.071 58.101 58.200 -0.048 0.000 0.873 169 S CB 2.430 65.596 63.200 -0.057 0.000 1.108 169 S HN 0.761 nan 8.310 nan 0.000 0.477 170 G N -0.117 108.619 108.800 -0.108 0.000 2.325 170 G HA2 0.551 4.511 3.960 0.000 0.000 0.295 170 G HA3 0.551 4.511 3.960 0.000 0.000 0.295 170 G C -0.350 174.458 174.900 -0.152 0.000 1.274 170 G CA 0.306 45.312 45.100 -0.157 0.000 0.857 170 G HN 1.183 nan 8.290 nan 0.000 0.499 171 S N -1.015 114.596 115.700 -0.148 0.000 4.141 171 S HA -0.238 4.232 4.470 0.000 0.000 0.622 171 S C 0.625 175.150 174.600 -0.125 0.000 1.894 171 S CA 1.623 59.763 58.200 -0.100 0.000 4.238 171 S CB -1.534 61.636 63.200 -0.050 0.000 0.205 171 S HN 1.218 nan 8.310 nan 0.000 0.486 172 N N 0.401 119.053 118.700 -0.081 0.000 2.518 172 N HA 0.656 5.396 4.740 0.000 0.000 0.284 172 N C -1.336 174.139 175.510 -0.058 0.000 1.230 172 N CA -0.740 52.271 53.050 -0.066 0.000 0.941 172 N CB 1.001 39.469 38.487 -0.031 0.000 1.219 172 N HN 0.344 nan 8.380 nan 0.000 0.560 173 V N 0.738 120.640 119.914 -0.022 0.000 2.409 173 V HA 0.330 4.450 4.120 0.000 0.000 0.291 173 V C -0.989 175.136 176.094 0.051 0.000 1.020 173 V CA -0.674 61.636 62.300 0.017 0.000 0.848 173 V CB 1.314 33.174 31.823 0.061 0.000 0.990 173 V HN 0.588 nan 8.190 nan 0.000 0.430 174 D N 3.083 123.502 120.400 0.030 0.000 2.192 174 D HA 0.709 5.349 4.640 0.000 0.000 0.246 174 D C -0.524 175.775 176.300 -0.003 0.000 1.042 174 D CA -0.051 53.957 54.000 0.014 0.000 0.847 174 D CB 2.365 43.199 40.800 0.056 0.000 1.186 174 D HN 0.277 nan 8.370 nan 0.000 0.461 175 V N 0.870 120.738 119.914 -0.077 0.000 3.040 175 V HA 0.567 4.687 4.120 0.000 0.000 0.312 175 V C -0.722 175.293 176.094 -0.132 0.000 1.115 175 V CA -0.756 61.460 62.300 -0.140 0.000 0.998 175 V CB 2.596 34.203 31.823 -0.360 0.000 1.042 175 V HN 0.747 nan 8.190 nan 0.000 0.433 176 C N 3.180 122.399 119.300 -0.136 0.000 2.599 176 C HA 0.727 5.187 4.460 0.000 0.000 0.354 176 C C -0.897 173.984 174.990 -0.182 0.000 1.092 176 C CA -0.256 58.627 59.018 -0.225 0.000 1.280 176 C CB 0.472 27.987 27.740 -0.374 0.000 1.829 176 C HN 0.702 nan 8.230 nan 0.000 0.454 177 V N 7.460 127.271 119.914 -0.172 0.000 2.394 177 V HA 0.548 4.668 4.120 0.000 0.000 0.282 177 V C 0.033 176.117 176.094 -0.017 0.000 1.031 177 V CA -0.209 62.062 62.300 -0.047 0.000 0.881 177 V CB 1.524 33.314 31.823 -0.055 0.000 0.982 177 V HN 0.896 nan 8.190 nan 0.000 0.451 178 M N 4.284 123.931 119.600 0.078 0.000 2.046 178 M HA 0.443 4.923 4.480 0.000 0.000 0.309 178 M C -0.428 175.926 176.300 0.090 0.000 0.935 178 M CA -0.029 55.308 55.300 0.063 0.000 0.915 178 M CB 1.611 34.246 32.600 0.059 0.000 1.474 178 M HN 0.680 nan 8.290 nan 0.000 0.415 179 E N 2.439 122.704 120.200 0.108 0.000 2.166 179 E HA 0.353 4.703 4.350 0.000 0.000 0.275 179 E C 0.623 177.243 176.600 0.033 0.000 0.941 179 E CA -0.351 56.113 56.400 0.106 0.000 0.784 179 E CB 1.309 31.121 29.700 0.187 0.000 1.115 179 E HN 0.720 nan 8.360 nan 0.000 0.399 180 I N 2.988 123.543 120.570 -0.024 0.000 2.182 180 I HA -0.319 3.852 4.170 0.000 0.000 0.248 180 I C 1.706 177.832 176.117 0.016 0.000 1.073 180 I CA 1.946 63.234 61.300 -0.019 0.000 1.335 180 I CB -0.104 37.868 38.000 -0.047 0.000 1.031 180 I HN 0.716 nan 8.210 nan 0.000 0.420 181 G N 0.038 108.855 108.800 0.028 0.000 3.020 181 G HA2 0.101 4.061 3.960 0.000 0.000 0.217 181 G HA3 0.101 4.061 3.960 0.000 0.000 0.217 181 G C 0.678 175.602 174.900 0.041 0.000 1.144 181 G CA -0.169 44.951 45.100 0.033 0.000 0.760 181 G HN 0.253 nan 8.290 nan 0.000 0.548 182 K N 0.152 120.581 120.400 0.048 0.000 2.312 182 K HA 0.414 4.734 4.320 0.000 0.000 0.236 182 K C -1.175 175.459 176.600 0.057 0.000 1.079 182 K CA -1.010 55.306 56.287 0.049 0.000 0.900 182 K CB 0.882 33.411 32.500 0.048 0.000 1.297 182 K HN -0.186 nan 8.250 nan 0.000 0.498 183 D N 0.617 121.051 120.400 0.057 0.000 2.357 183 D HA 0.203 4.843 4.640 0.000 0.000 0.242 183 D C -0.432 175.905 176.300 0.062 0.000 1.153 183 D CA 0.003 54.046 54.000 0.071 0.000 0.918 183 D CB 0.890 41.732 40.800 0.070 0.000 1.181 183 D HN 0.547 nan 8.370 nan 0.000 0.435 184 A N 1.352 124.221 122.820 0.081 0.000 2.401 184 A HA 0.341 4.661 4.320 0.000 0.000 0.259 184 A C 0.060 177.610 177.584 -0.056 0.000 1.103 184 A CA -0.407 51.634 52.037 0.006 0.000 0.789 184 A CB 0.018 19.041 19.000 0.037 0.000 1.035 184 A HN 0.556 nan 8.150 nan 0.000 0.491 185 E N 2.016 122.146 120.200 -0.116 0.000 2.114 185 E HA 0.379 4.729 4.350 0.000 0.000 0.266 185 E C -1.444 175.051 176.600 -0.175 0.000 0.896 185 E CA -0.632 55.708 56.400 -0.100 0.000 0.750 185 E CB 1.050 30.716 29.700 -0.056 0.000 1.121 185 E HN 0.535 nan 8.360 nan 0.000 0.413 186 Y N 5.323 125.417 120.300 -0.344 0.000 2.404 186 Y HA 0.315 4.865 4.550 0.000 0.000 0.344 186 Y C -1.129 174.664 175.900 -0.177 0.000 0.995 186 Y CA -0.804 57.055 58.100 -0.402 0.000 1.201 186 Y CB 0.314 38.516 38.460 -0.429 0.000 1.151 186 Y HN 0.594 nan 8.280 nan 0.000 0.517 190 N N 2.847 121.492 118.700 -0.092 0.000 2.705 190 N HA -0.273 4.467 4.740 0.000 0.000 0.255 190 N C 0.038 175.544 175.510 -0.007 0.000 1.008 190 N CA 1.263 54.293 53.050 -0.033 0.000 0.742 190 N CB -1.341 37.124 38.487 -0.037 0.000 0.906 190 N HN 0.683 nan 8.380 nan 0.000 0.541 191 Y N -0.283 119.951 120.300 -0.110 0.000 2.384 191 Y HA 0.048 4.598 4.550 0.000 0.000 0.289 191 Y C 0.528 176.393 175.900 -0.059 0.000 1.152 191 Y CA 1.149 59.194 58.100 -0.091 0.000 1.258 191 Y CB 0.353 38.757 38.460 -0.093 0.000 0.979 191 Y HN 0.349 nan 8.280 nan 0.000 0.549 192 L N 0.296 121.472 121.223 -0.078 0.000 2.455 192 L HA 0.343 4.683 4.340 0.000 0.000 0.264 192 L C -0.787 176.046 176.870 -0.060 0.000 0.968 192 L CA -0.556 54.208 54.840 -0.126 0.000 0.827 192 L CB 2.404 44.429 42.059 -0.057 0.000 1.317 192 L HN 0.018 nan 8.230 nan 0.000 0.407 193 T N -1.837 112.685 114.554 -0.053 0.000 3.418 193 T HA 0.308 4.658 4.350 0.000 0.000 0.315 193 T C -2.049 172.659 174.700 0.013 0.000 1.447 193 T CA -0.900 61.186 62.100 -0.023 0.000 1.641 193 T CB 0.641 69.494 68.868 -0.025 0.000 0.904 193 T HN 0.425 nan 8.240 nan 0.000 0.640 194 P HA 0.288 nan 4.420 nan 0.000 0.257 194 P C -0.391 177.034 177.300 0.209 0.000 1.325 194 P CA -0.210 62.983 63.100 0.155 0.000 0.850 194 P CB 0.196 32.066 31.700 0.284 0.000 1.324 195 N N 0.327 119.093 118.700 0.109 0.000 2.679 195 N HA 0.139 4.879 4.740 0.000 0.000 0.302 195 N C -0.675 174.875 175.510 0.067 0.000 1.941 195 N CA -0.188 52.931 53.050 0.115 0.000 0.875 195 N CB 1.581 40.109 38.487 0.069 0.000 1.278 195 N HN -0.090 nan 8.380 nan 0.000 0.490 196 V N 1.096 121.045 119.914 0.059 0.000 2.555 196 V HA 0.186 4.306 4.120 0.000 0.000 0.286 196 V C 1.201 177.320 176.094 0.041 0.000 1.044 196 V CA -0.561 61.762 62.300 0.039 0.000 1.026 196 V CB 1.279 33.120 31.823 0.029 0.000 0.981 196 V HN 0.256 nan 8.190 nan 0.000 0.480 197 R N 4.396 124.917 120.500 0.035 0.000 2.489 197 R HA 0.090 4.430 4.340 0.000 0.000 0.287 197 R C 0.523 176.841 176.300 0.030 0.000 1.053 197 R CA -0.272 55.849 56.100 0.035 0.000 1.036 197 R CB 0.510 30.829 30.300 0.032 0.000 0.966 197 R HN 0.955 nan 8.270 nan 0.000 0.432 198 E N 2.804 123.022 120.200 0.030 0.000 2.408 198 E HA -0.047 4.303 4.350 0.000 0.000 0.259 198 E C -0.599 176.016 176.600 0.025 0.000 1.110 198 E CA -0.484 55.931 56.400 0.024 0.000 0.929 198 E CB 0.587 30.300 29.700 0.022 0.000 0.971 198 E HN 0.563 nan 8.360 nan 0.000 0.438 199 E N 1.612 121.823 120.200 0.019 0.000 2.415 199 E HA -0.050 4.300 4.350 0.000 0.000 0.263 199 E C -0.437 176.177 176.600 0.025 0.000 0.995 199 E CA -0.154 56.257 56.400 0.018 0.000 0.915 199 E CB 0.626 30.331 29.700 0.009 0.000 0.951 199 E HN 0.279 nan 8.360 nan 0.000 0.449 200 K N 3.238 123.659 120.400 0.036 0.000 2.380 200 K HA -0.081 4.239 4.320 0.000 0.000 0.267 200 K C 0.765 177.385 176.600 0.033 0.000 0.990 200 K CA -0.052 56.269 56.287 0.057 0.000 0.946 200 K CB 0.583 33.146 32.500 0.106 0.000 0.937 200 K HN 0.525 nan 8.250 nan 0.000 0.491 201 Q N 1.296 121.123 119.800 0.044 0.000 2.297 201 Q HA -0.048 4.292 4.340 0.000 0.000 0.204 201 Q C -0.113 175.863 176.000 -0.040 0.000 0.962 201 Q CA 1.506 57.316 55.803 0.012 0.000 0.879 201 Q CB 0.269 29.026 28.738 0.032 0.000 0.947 201 Q HN 0.388 nan 8.270 nan 0.000 0.462 202 K N -1.783 118.570 120.400 -0.079 0.000 2.548 202 K HA 0.454 4.774 4.320 0.000 0.000 0.282 202 K C -1.602 174.751 176.600 -0.412 0.000 1.006 202 K CA -0.636 55.481 56.287 -0.284 0.000 0.892 202 K CB 1.816 34.061 32.500 -0.425 0.000 1.499 202 K HN -0.094 nan 8.250 nan 0.000 0.433 203 S N 0.873 116.269 115.700 -0.507 0.000 2.454 203 S HA 0.423 4.893 4.470 0.000 0.000 0.306 203 S C -0.800 173.406 174.600 -0.658 0.000 1.100 203 S CA -0.478 57.486 58.200 -0.394 0.000 1.087 203 S CB 0.459 63.535 63.200 -0.207 0.000 1.019 203 S HN 0.551 nan 8.310 nan 0.000 0.480 204 Y N 2.505 122.694 120.300 -0.185 0.000 2.625 204 Y HA 0.361 4.912 4.550 0.000 0.000 0.285 204 Y C 0.990 176.576 175.900 -0.523 0.000 1.168 204 Y CA -0.408 57.471 58.100 -0.368 0.000 1.250 204 Y CB 0.116 38.391 38.460 -0.308 0.000 1.130 204 Y HN 0.540 nan 8.280 nan 0.000 0.526 205 K N 1.334 121.604 120.400 -0.217 0.000 2.453 205 K HA 0.052 4.372 4.320 0.000 0.000 0.280 205 K C -0.888 175.614 176.600 -0.163 0.000 1.045 205 K CA 0.058 56.282 56.287 -0.104 0.000 1.059 205 K CB 0.078 32.548 32.500 -0.050 0.000 0.901 205 K HN 0.037 nan 8.250 nan 0.000 0.475 206 F N 5.672 125.648 119.950 0.043 0.000 2.375 206 F HA 0.255 4.783 4.527 0.000 0.000 0.333 206 F C -1.264 174.548 175.800 0.020 0.000 1.104 206 F CA -1.932 56.089 58.000 0.035 0.000 1.149 206 F CB 0.409 39.434 39.000 0.040 0.000 1.190 206 F HN 0.510 nan 8.300 nan 0.000 0.533 207 P HA 0.149 nan 4.420 nan 0.000 0.276 207 P C -0.711 176.660 177.300 0.118 0.000 1.235 207 P CA -0.353 62.819 63.100 0.120 0.000 0.772 207 P CB 0.580 32.334 31.700 0.090 0.000 0.871 208 R N 1.485 122.033 120.500 0.081 0.000 2.640 208 R HA 0.281 4.621 4.340 0.000 0.000 0.270 208 R C 1.405 177.731 176.300 0.042 0.000 1.024 208 R CA 1.022 57.157 56.100 0.058 0.000 1.085 208 R CB -0.391 29.934 30.300 0.042 0.000 0.963 208 R HN 0.880 nan 8.270 nan 0.000 0.426 209 G N 1.294 110.110 108.800 0.026 0.000 2.213 209 G HA2 -0.299 3.661 3.960 0.000 0.000 0.226 209 G HA3 -0.299 3.661 3.960 0.000 0.000 0.226 209 G C 0.998 175.902 174.900 0.006 0.000 0.992 209 G CA 0.340 45.448 45.100 0.014 0.000 0.632 209 G HN 0.596 nan 8.290 nan 0.000 0.511 210 T N 1.300 115.862 114.554 0.013 0.000 2.759 210 T HA 0.026 4.376 4.350 0.000 0.000 0.269 210 T C 1.371 176.033 174.700 -0.063 0.000 1.042 210 T CA 1.863 63.959 62.100 -0.006 0.000 1.140 210 T CB -0.197 68.675 68.868 0.006 0.000 0.864 210 T HN 0.533 nan 8.240 nan 0.000 0.455 211 T N 2.540 117.042 114.554 -0.087 0.000 2.771 211 T HA 0.594 4.944 4.350 0.000 0.000 0.291 211 T C 0.014 174.682 174.700 -0.053 0.000 0.954 211 T CA -0.682 61.361 62.100 -0.095 0.000 1.045 211 T CB 1.146 69.944 68.868 -0.116 0.000 0.917 211 T HN 0.290 nan 8.240 nan 0.000 0.484 212 A N 3.732 126.525 122.820 -0.046 0.000 2.409 212 A HA 0.544 4.864 4.320 0.000 0.000 0.267 212 A C 0.039 177.607 177.584 -0.028 0.000 1.127 212 A CA -0.442 51.577 52.037 -0.029 0.000 0.795 212 A CB 0.158 19.143 19.000 -0.024 0.000 1.061 212 A HN 0.690 nan 8.150 nan 0.000 0.502 213 V N 4.374 124.276 119.914 -0.020 0.000 2.513 213 V HA 0.249 4.369 4.120 0.000 0.000 0.299 213 V C 0.913 176.999 176.094 -0.013 0.000 1.035 213 V CA -0.294 61.995 62.300 -0.017 0.000 0.889 213 V CB 1.563 33.378 31.823 -0.014 0.000 0.988 213 V HN 0.931 nan 8.190 nan 0.000 0.440 214 L N 2.679 123.895 121.223 -0.012 0.000 2.298 214 L HA 0.352 4.692 4.340 0.000 0.000 0.209 214 L C 0.851 177.717 176.870 -0.007 0.000 1.084 214 L CA 0.741 55.576 54.840 -0.009 0.000 0.816 214 L CB 0.158 42.212 42.059 -0.009 0.000 0.967 214 L HN 0.615 nan 8.230 nan 0.000 0.460 215 K N -0.042 120.353 120.400 -0.007 0.000 2.568 215 K HA 0.354 4.674 4.320 0.000 0.000 0.273 215 K C -1.540 175.057 176.600 -0.005 0.000 0.951 215 K CA -0.561 55.723 56.287 -0.005 0.000 0.854 215 K CB 2.638 35.135 32.500 -0.005 0.000 1.424 215 K HN -0.125 nan 8.250 nan 0.000 0.427 216 E N 1.080 121.278 120.200 -0.004 0.000 2.393 216 E HA 0.624 4.974 4.350 0.000 0.000 0.273 216 E C -1.906 174.693 176.600 -0.002 0.000 0.918 216 E CA -0.702 55.696 56.400 -0.003 0.000 0.773 216 E CB 1.992 31.690 29.700 -0.003 0.000 1.275 216 E HN 0.731 nan 8.360 nan 0.000 0.451 217 S N 1.303 117.002 115.700 -0.001 0.000 2.633 217 S HA 0.402 4.872 4.470 0.000 0.000 0.271 217 S C -1.059 173.542 174.600 0.000 0.000 1.112 217 S CA -0.901 57.299 58.200 -0.001 0.000 0.828 217 S CB 0.142 63.341 63.200 -0.001 0.000 1.086 217 S HN 0.450 nan 8.310 nan 0.000 0.461 218 I N 1.422 121.992 120.570 0.001 0.000 2.440 218 I HA 0.522 4.692 4.170 0.000 0.000 0.294 218 I C -0.531 175.586 176.117 0.001 0.000 0.995 218 I CA -1.022 60.279 61.300 0.001 0.000 1.306 218 I CB 1.613 39.614 38.000 0.002 0.000 1.407 218 I HN 0.497 nan 8.210 nan 0.000 0.501 219 V N 4.588 124.503 119.914 0.002 0.000 2.435 219 V HA 0.215 4.335 4.120 0.000 0.000 0.290 219 V C -0.048 176.048 176.094 0.002 0.000 1.030 219 V CA -0.753 61.548 62.300 0.001 0.000 0.881 219 V CB 1.641 33.465 31.823 0.001 0.000 0.983 219 V HN 0.687 nan 8.190 nan 0.000 0.445 220 N N 4.219 122.920 118.700 0.001 0.000 2.408 220 N HA 0.274 5.014 4.740 0.000 0.000 0.257 220 N C 0.459 175.971 175.510 0.002 0.000 1.064 220 N CA -0.270 52.781 53.050 0.002 0.000 0.952 220 N CB 0.744 39.232 38.487 0.001 0.000 1.093 220 N HN 0.500 nan 8.380 nan 0.000 0.490 221 I N 1.491 122.063 120.570 0.002 0.000 2.927 221 I HA 0.078 4.248 4.170 0.000 0.000 0.268 221 I C 0.521 176.639 176.117 0.002 0.000 1.153 221 I CA 0.140 61.442 61.300 0.002 0.000 1.459 221 I CB -1.045 36.956 38.000 0.003 0.000 1.149 221 I HN 0.460 nan 8.210 nan 0.000 0.443 222 C N 2.376 121.678 119.300 0.002 0.000 2.689 222 C HA 0.187 4.647 4.460 0.000 0.000 0.409 222 C C 0.798 175.789 174.990 0.002 0.000 1.293 222 C CA -0.735 58.285 59.018 0.002 0.000 2.136 222 C CB -0.077 27.665 27.740 0.002 0.000 2.719 222 C HN 0.525 nan 8.230 nan 0.000 0.644 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.001 0.000 0.868 223 D CB 0.000 40.801 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683