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 1bcp_1_A DATA FIRST_RESID 2 DATA SEQUENCE DPPATVYRYD SRPPEDVFQN GFTAWGNNDN VLEHLTGRSc QVGSSNSAFV DATA SEQUENCE STSSSRRYTE VYLEHRMQEA VEAERAGRGT GHFIGYIYEV RADNNFYGAA DATA SEQUENCE SSYFEYVDTY GDNAGRILAG ALATYQSEYL AHRRIPPENI RRVTRVYHNG DATA SEQUENCE ITGETTTTEY SNARYVSQQT RANPNPYTSR RSVASIVGTL VRMAPVVGAc DATA SEQUENCE MARQAESSEX XXXXXXXXXE AMVLVYYESI AYSF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.324 176.300 0.040 0.000 2.045 2 D CA 0.000 54.023 54.000 0.038 0.000 0.868 2 D CB 0.000 40.813 40.800 0.022 0.000 0.688 3 P HA 0.185 nan 4.420 nan 0.000 0.264 3 P C -2.457 174.818 177.300 -0.042 0.000 1.193 3 P CA -0.796 62.333 63.100 0.048 0.000 0.763 3 P CB -0.055 31.683 31.700 0.064 0.000 0.810 4 P HA -0.036 nan 4.420 nan 0.000 0.267 4 P C -0.132 177.036 177.300 -0.221 0.000 1.200 4 P CA 0.108 63.083 63.100 -0.208 0.000 0.772 4 P CB 1.017 32.491 31.700 -0.377 0.000 0.855 5 A N 3.151 125.871 122.820 -0.167 0.000 1.956 5 A HA 0.130 4.451 4.320 0.002 0.000 0.212 5 A C 0.869 178.319 177.584 -0.223 0.000 1.188 5 A CA 1.098 53.040 52.037 -0.159 0.000 0.675 5 A CB -0.502 18.446 19.000 -0.087 0.000 0.845 5 A HN 0.582 nan 8.150 nan 0.000 0.455 6 T N 0.334 114.755 114.554 -0.222 0.000 2.807 6 T HA 0.544 4.895 4.350 0.002 0.000 0.279 6 T C -0.264 174.203 174.700 -0.389 0.000 0.993 6 T CA 0.007 61.932 62.100 -0.292 0.000 0.970 6 T CB 1.470 70.218 68.868 -0.201 0.000 0.950 6 T HN 0.664 nan 8.240 nan 0.000 0.441 7 V N 1.060 120.656 119.914 -0.531 0.000 3.182 7 V HA 0.886 5.008 4.120 0.002 0.000 0.311 7 V C -1.879 173.775 176.094 -0.733 0.000 1.221 7 V CA -1.035 61.008 62.300 -0.429 0.000 1.060 7 V CB 1.604 33.245 31.823 -0.304 0.000 1.164 7 V HN 0.803 nan 8.190 nan 0.000 0.466 8 Y N -0.203 120.139 120.300 0.070 0.000 2.588 8 Y HA 0.893 5.444 4.550 0.003 0.000 0.343 8 Y C -0.243 175.754 175.900 0.162 0.000 1.065 8 Y CA -0.808 57.373 58.100 0.135 0.000 1.038 8 Y CB 2.081 40.623 38.460 0.137 0.000 1.297 8 Y HN 0.904 nan 8.280 nan 0.000 0.467 9 R N 1.386 122.084 120.500 0.330 0.000 2.512 9 R HA 0.370 4.711 4.340 0.002 0.000 0.291 9 R C -2.251 174.257 176.300 0.347 0.000 1.097 9 R CA -0.839 55.399 56.100 0.230 0.000 0.940 9 R CB 0.373 30.647 30.300 -0.043 0.000 1.198 9 R HN 0.648 nan 8.270 nan 0.000 0.429 10 Y N 3.181 123.625 120.300 0.240 0.000 2.304 10 Y HA 0.599 5.151 4.550 0.003 0.000 0.327 10 Y C -0.748 175.324 175.900 0.286 0.000 1.209 10 Y CA 0.244 58.511 58.100 0.278 0.000 1.299 10 Y CB 1.051 39.683 38.460 0.286 0.000 1.249 10 Y HN 0.736 nan 8.280 nan 0.000 0.519 11 D N 1.496 121.559 120.400 -0.561 0.000 2.648 11 D HA 0.085 4.727 4.640 0.002 0.000 0.244 11 D C -0.591 175.509 176.300 -0.334 0.000 1.244 11 D CA 0.058 53.895 54.000 -0.271 0.000 0.772 11 D CB 2.095 42.986 40.800 0.153 0.000 1.379 11 D HN 0.561 nan 8.370 nan 0.000 0.428 12 S N 1.176 116.804 115.700 -0.120 0.000 2.556 12 S HA 0.229 4.700 4.470 0.002 0.000 0.216 12 S C 0.691 175.230 174.600 -0.101 0.000 0.970 12 S CA -0.235 57.953 58.200 -0.020 0.000 0.912 12 S CB 0.316 63.569 63.200 0.087 0.000 0.790 12 S HN 0.269 nan 8.310 nan 0.000 0.504 13 R N 2.495 122.885 120.500 -0.184 0.000 2.404 13 R HA 0.483 4.825 4.340 0.002 0.000 0.291 13 R C -2.760 173.125 176.300 -0.693 0.000 1.025 13 R CA -2.132 53.783 56.100 -0.308 0.000 0.991 13 R CB 1.041 31.206 30.300 -0.225 0.000 1.053 13 R HN 0.286 nan 8.270 nan 0.000 0.479 14 P HA 0.258 nan 4.420 nan 0.000 0.287 14 P C -2.488 174.510 177.300 -0.502 0.000 1.270 14 P CA -1.990 60.587 63.100 -0.872 0.000 0.844 14 P CB 1.477 32.900 31.700 -0.461 0.000 1.068 15 P HA -0.225 nan 4.420 nan 0.000 0.217 15 P C 1.501 178.625 177.300 -0.293 0.000 1.151 15 P CA 1.765 64.499 63.100 -0.610 0.000 0.849 15 P CB -0.176 31.200 31.700 -0.540 0.000 0.787 16 E N -0.800 119.302 120.200 -0.164 0.000 2.265 16 E HA -0.215 4.137 4.350 0.002 0.000 0.196 16 E C 1.350 177.898 176.600 -0.086 0.000 0.996 16 E CA 1.319 57.687 56.400 -0.053 0.000 0.832 16 E CB -0.714 28.953 29.700 -0.055 0.000 0.756 16 E HN 0.270 nan 8.360 nan 0.000 0.491 17 D N 1.141 121.431 120.400 -0.182 0.000 2.355 17 D HA -0.052 4.590 4.640 0.002 0.000 0.233 17 D C 2.210 178.348 176.300 -0.270 0.000 0.997 17 D CA 1.139 55.019 54.000 -0.201 0.000 0.920 17 D CB -0.048 40.614 40.800 -0.231 0.000 1.063 17 D HN 0.041 nan 8.370 nan 0.000 0.465 18 V N 0.958 120.608 119.914 -0.441 0.000 2.282 18 V HA -0.249 3.872 4.120 0.002 0.000 0.249 18 V C 2.353 178.256 176.094 -0.318 0.000 1.057 18 V CA 1.399 63.306 62.300 -0.655 0.000 1.032 18 V CB -0.759 30.378 31.823 -1.143 0.000 0.645 18 V HN 0.165 nan 8.190 nan 0.000 0.447 19 F N -0.157 119.705 119.950 -0.147 0.000 2.494 19 F HA -0.070 4.458 4.527 0.002 0.000 0.298 19 F C 2.338 178.096 175.800 -0.069 0.000 1.106 19 F CA 0.693 58.658 58.000 -0.057 0.000 1.452 19 F CB -0.529 38.481 39.000 0.017 0.000 1.085 19 F HN 0.255 nan 8.300 nan 0.000 0.569 20 Q N -0.554 119.284 119.800 0.065 0.000 2.387 20 Q HA 0.070 4.411 4.340 0.002 0.000 0.208 20 Q C 1.385 177.361 176.000 -0.040 0.000 0.935 20 Q CA 1.052 56.862 55.803 0.012 0.000 0.891 20 Q CB -0.390 28.341 28.738 -0.011 0.000 1.007 20 Q HN 0.424 nan 8.270 nan 0.000 0.548 21 N N -0.283 118.354 118.700 -0.105 0.000 2.294 21 N HA 0.277 5.018 4.740 0.002 0.000 0.186 21 N C 0.839 176.231 175.510 -0.197 0.000 1.107 21 N CA 0.590 53.561 53.050 -0.131 0.000 0.884 21 N CB 0.775 39.183 38.487 -0.132 0.000 1.030 21 N HN 0.225 nan 8.380 nan 0.000 0.482 22 G N 0.692 109.291 108.800 -0.335 0.000 2.575 22 G HA2 -0.275 3.687 3.960 0.002 0.000 0.267 22 G HA3 -0.275 3.687 3.960 0.002 0.000 0.267 22 G C -0.826 173.681 174.900 -0.655 0.000 1.264 22 G CA -0.161 44.629 45.100 -0.516 0.000 0.935 22 G HN 0.185 nan 8.290 nan 0.000 0.568 23 F N 0.378 120.256 119.950 -0.120 0.000 2.495 23 F HA 0.653 5.182 4.527 0.003 0.000 0.327 23 F C 0.585 176.318 175.800 -0.111 0.000 1.103 23 F CA -0.444 57.477 58.000 -0.133 0.000 0.949 23 F CB 2.714 41.629 39.000 -0.141 0.000 1.142 23 F HN 0.404 nan 8.300 nan 0.000 0.457 24 T N 2.513 117.100 114.554 0.056 0.000 2.930 24 T HA 0.601 4.953 4.350 0.002 0.000 0.313 24 T C -0.067 174.627 174.700 -0.010 0.000 1.019 24 T CA -0.758 61.342 62.100 0.000 0.000 1.004 24 T CB 1.120 69.979 68.868 -0.015 0.000 0.987 24 T HN 0.896 nan 8.240 nan 0.000 0.456 25 A N 2.593 125.387 122.820 -0.043 0.000 2.617 25 A HA -0.109 4.212 4.320 0.002 0.000 0.232 25 A C 1.197 178.846 177.584 0.109 0.000 1.027 25 A CA 0.325 52.346 52.037 -0.026 0.000 0.806 25 A CB 0.037 18.990 19.000 -0.078 0.000 0.908 25 A HN 0.937 nan 8.150 nan 0.000 0.484 26 W N 1.605 122.915 121.300 0.016 0.000 2.374 26 W HA 0.204 4.866 4.660 0.002 0.000 0.288 26 W C 1.212 177.733 176.519 0.003 0.000 1.218 26 W CA 1.444 58.801 57.345 0.019 0.000 1.245 26 W CB -0.722 28.762 29.460 0.041 0.000 1.126 26 W HN 1.100 nan 8.180 nan 0.000 0.545 27 G N -1.811 107.121 108.800 0.221 0.000 2.490 27 G HA2 0.099 4.061 3.960 0.002 0.000 0.308 27 G HA3 0.099 4.061 3.960 0.002 0.000 0.308 27 G C -0.005 174.919 174.900 0.040 0.000 1.286 27 G CA -0.338 44.824 45.100 0.103 0.000 0.825 27 G HN -0.107 nan 8.290 nan 0.000 0.479 28 N N 0.152 118.869 118.700 0.027 0.000 2.409 28 N HA 0.036 4.777 4.740 0.002 0.000 0.174 28 N C 0.892 176.416 175.510 0.023 0.000 1.037 28 N CA -0.122 52.933 53.050 0.008 0.000 0.898 28 N CB 0.065 38.562 38.487 0.017 0.000 1.010 28 N HN 0.411 nan 8.380 nan 0.000 0.445 29 N N 2.468 121.201 118.700 0.056 0.000 2.394 29 N HA -0.122 4.619 4.740 0.002 0.000 0.282 29 N C -0.352 175.230 175.510 0.121 0.000 1.351 29 N CA 0.421 53.525 53.050 0.090 0.000 0.936 29 N CB 0.117 38.666 38.487 0.104 0.000 1.274 29 N HN 0.321 nan 8.380 nan 0.000 0.489 30 D N 1.602 122.081 120.400 0.131 0.000 2.424 30 D HA -0.039 4.603 4.640 0.002 0.000 0.220 30 D C -0.288 176.306 176.300 0.491 0.000 1.150 30 D CA -0.485 53.648 54.000 0.220 0.000 0.831 30 D CB -0.713 40.084 40.800 -0.004 0.000 0.981 30 D HN 0.448 nan 8.370 nan 0.000 0.500 31 N N 0.524 119.399 118.700 0.292 0.000 2.427 31 N HA -0.022 4.720 4.740 0.002 0.000 0.269 31 N C 1.378 176.946 175.510 0.097 0.000 1.235 31 N CA -0.212 52.945 53.050 0.179 0.000 0.934 31 N CB 1.133 39.678 38.487 0.098 0.000 1.121 31 N HN -0.183 nan 8.380 nan 0.000 0.480 32 V N 4.440 124.360 119.914 0.011 0.000 2.688 32 V HA -0.242 3.879 4.120 0.002 0.000 0.256 32 V C 1.974 177.935 176.094 -0.223 0.000 1.084 32 V CA 1.365 63.555 62.300 -0.183 0.000 1.103 32 V CB -0.787 30.956 31.823 -0.134 0.000 0.688 32 V HN 0.765 nan 8.190 nan 0.000 0.480 33 L N -0.266 120.739 121.223 -0.363 0.000 2.102 33 L HA -0.053 4.288 4.340 0.002 0.000 0.202 33 L C 2.598 179.401 176.870 -0.112 0.000 1.076 33 L CA 1.451 56.079 54.840 -0.353 0.000 0.761 33 L CB -0.203 41.451 42.059 -0.675 0.000 0.921 33 L HN 0.334 nan 8.230 nan 0.000 0.444 34 E N -1.039 119.124 120.200 -0.061 0.000 2.160 34 E HA -0.311 4.041 4.350 0.002 0.000 0.195 34 E C 1.780 178.393 176.600 0.022 0.000 0.991 34 E CA 1.430 57.835 56.400 0.007 0.000 0.810 34 E CB -0.145 29.578 29.700 0.039 0.000 0.742 34 E HN 0.551 nan 8.360 nan 0.000 0.466 35 H N 0.389 119.441 119.070 -0.030 0.000 2.267 35 H HA -0.102 4.455 4.556 0.002 0.000 0.302 35 H C 1.855 177.154 175.328 -0.048 0.000 1.056 35 H CA 1.536 57.567 56.048 -0.028 0.000 1.269 35 H CB -0.128 29.555 29.762 -0.131 0.000 1.385 35 H HN -0.013 nan 8.280 nan 0.000 0.501 36 L N -0.025 121.230 121.223 0.053 0.000 2.129 36 L HA -0.171 4.170 4.340 0.002 0.000 0.212 36 L C 2.583 179.429 176.870 -0.040 0.000 1.087 36 L CA 2.036 56.878 54.840 0.004 0.000 0.757 36 L CB -0.973 41.086 42.059 0.000 0.000 0.896 36 L HN 0.389 nan 8.230 nan 0.000 0.434 37 T N -1.594 112.948 114.554 -0.021 0.000 3.055 37 T HA 0.144 4.495 4.350 0.002 0.000 0.265 37 T C 1.484 176.189 174.700 0.008 0.000 1.111 37 T CA 1.041 63.148 62.100 0.013 0.000 1.118 37 T CB -0.124 68.765 68.868 0.035 0.000 0.909 37 T HN 0.624 nan 8.240 nan 0.000 0.501 38 G N 1.146 109.914 108.800 -0.054 0.000 2.194 38 G HA2 -0.302 3.659 3.960 0.002 0.000 0.236 38 G HA3 -0.302 3.659 3.960 0.002 0.000 0.236 38 G C 0.978 175.868 174.900 -0.017 0.000 0.987 38 G CA 0.784 45.849 45.100 -0.058 0.000 0.635 38 G HN 0.554 nan 8.290 nan 0.000 0.520 39 R N 1.490 121.996 120.500 0.010 0.000 2.080 39 R HA -0.053 4.289 4.340 0.002 0.000 0.236 39 R C 2.570 178.887 176.300 0.027 0.000 1.137 39 R CA 2.492 58.609 56.100 0.029 0.000 0.943 39 R CB -0.552 29.772 30.300 0.040 0.000 0.846 39 R HN 0.736 nan 8.270 nan 0.000 0.431 40 S N -1.175 114.553 115.700 0.047 0.000 2.727 40 S HA 0.032 4.503 4.470 0.002 0.000 0.226 40 S C 0.816 175.499 174.600 0.138 0.000 0.963 40 S CA 0.125 58.381 58.200 0.093 0.000 0.950 40 S CB -0.195 63.104 63.200 0.164 0.000 0.779 40 S HN 0.439 nan 8.310 nan 0.000 0.532 41 c N 0.687 119.348 118.600 0.101 0.000 3.359 41 c HA 0.438 5.009 4.570 0.002 0.000 0.258 41 c C 0.369 174.511 174.090 0.086 0.000 1.840 41 c CA -0.741 55.731 56.329 0.238 0.000 1.746 41 c CB -1.168 41.492 42.510 0.249 0.000 3.306 41 c HN 0.700 nan 8.230 nan 0.000 0.485 42 Q N 1.188 120.977 119.800 -0.020 0.000 2.241 42 Q HA 0.609 4.950 4.340 0.002 0.000 0.262 42 Q C -0.013 175.921 176.000 -0.110 0.000 1.014 42 Q CA -0.255 55.521 55.803 -0.045 0.000 0.885 42 Q CB 1.799 30.519 28.738 -0.030 0.000 1.311 42 Q HN 0.387 nan 8.270 nan 0.000 0.461 43 V N 0.190 120.051 119.914 -0.089 0.000 2.814 43 V HA 0.213 4.334 4.120 0.002 0.000 0.307 43 V C 1.077 177.111 176.094 -0.101 0.000 1.089 43 V CA 0.442 62.679 62.300 -0.104 0.000 1.212 43 V CB -0.383 31.402 31.823 -0.063 0.000 0.912 43 V HN 1.062 nan 8.190 nan 0.000 0.497 44 G N 2.390 111.120 108.800 -0.118 0.000 2.361 44 G HA2 -0.266 3.696 3.960 0.002 0.000 0.294 44 G HA3 -0.266 3.696 3.960 0.002 0.000 0.294 44 G C 0.581 175.428 174.900 -0.089 0.000 1.004 44 G CA 0.892 45.935 45.100 -0.095 0.000 0.870 44 G HN 1.954 nan 8.290 nan 0.000 0.510 45 S N -1.677 113.949 115.700 -0.123 0.000 2.752 45 S HA 0.280 4.752 4.470 0.002 0.000 0.242 45 S C 0.707 175.238 174.600 -0.114 0.000 0.914 45 S CA 0.797 58.944 58.200 -0.088 0.000 1.427 45 S CB -0.085 63.088 63.200 -0.045 0.000 1.244 45 S HN 0.689 nan 8.310 nan 0.000 0.655 46 S N 4.051 119.598 115.700 -0.255 0.000 2.429 46 S HA 0.254 4.725 4.470 0.002 0.000 0.292 46 S C 0.574 175.060 174.600 -0.190 0.000 1.183 46 S CA -0.087 57.889 58.200 -0.373 0.000 1.088 46 S CB 0.162 62.670 63.200 -1.154 0.000 1.018 46 S HN 0.735 nan 8.310 nan 0.000 0.511 47 N N 0.082 118.814 118.700 0.054 0.000 2.110 47 N HA -0.007 4.735 4.740 0.002 0.000 0.230 47 N C -0.244 175.388 175.510 0.203 0.000 1.353 47 N CA -0.352 52.763 53.050 0.109 0.000 0.807 47 N CB -0.007 38.505 38.487 0.041 0.000 1.244 47 N HN 0.363 nan 8.380 nan 0.000 0.504 48 S N 0.521 116.416 115.700 0.324 0.000 2.546 48 S HA 0.382 4.853 4.470 0.002 0.000 0.290 48 S C 0.844 175.580 174.600 0.228 0.000 1.262 48 S CA 0.010 58.437 58.200 0.378 0.000 1.083 48 S CB 0.002 63.560 63.200 0.596 0.000 0.859 48 S HN 0.484 nan 8.310 nan 0.000 0.495 49 A N 5.764 128.571 122.820 -0.022 0.000 2.916 49 A HA 0.496 4.818 4.320 0.002 0.000 0.254 49 A C -0.545 176.630 177.584 -0.683 0.000 1.544 49 A CA -0.316 51.534 52.037 -0.311 0.000 1.224 49 A CB -0.858 17.919 19.000 -0.372 0.000 1.012 49 A HN 0.680 nan 8.150 nan 0.000 0.636 50 F N -1.413 118.525 119.950 -0.021 0.000 2.588 50 F HA 0.373 4.902 4.527 0.003 0.000 0.314 50 F C -0.353 175.384 175.800 -0.103 0.000 1.134 50 F CA -0.885 57.024 58.000 -0.151 0.000 0.961 50 F CB 2.161 40.898 39.000 -0.438 0.000 1.239 50 F HN -0.149 nan 8.300 nan 0.000 0.448 51 V N 2.255 122.194 119.914 0.042 0.000 2.348 51 V HA 0.310 4.432 4.120 0.002 0.000 0.270 51 V C 0.260 176.349 176.094 -0.009 0.000 1.037 51 V CA -0.742 61.528 62.300 -0.052 0.000 0.872 51 V CB 1.156 32.913 31.823 -0.111 0.000 1.002 51 V HN 0.796 nan 8.190 nan 0.000 0.464 52 S N 4.972 120.683 115.700 0.019 0.000 2.516 52 S HA 0.418 4.890 4.470 0.002 0.000 0.282 52 S C 0.234 174.868 174.600 0.056 0.000 1.286 52 S CA 0.279 58.528 58.200 0.081 0.000 1.066 52 S CB 0.238 63.519 63.200 0.135 0.000 0.884 52 S HN 1.119 nan 8.310 nan 0.000 0.491 53 T N 1.311 115.952 114.554 0.145 0.000 2.865 53 T HA 0.707 5.059 4.350 0.002 0.000 0.294 53 T C -0.601 174.245 174.700 0.243 0.000 1.119 53 T CA -0.779 61.431 62.100 0.182 0.000 1.007 53 T CB 1.621 70.633 68.868 0.240 0.000 1.225 53 T HN 0.659 nan 8.240 nan 0.000 0.515 54 S N -0.323 115.537 115.700 0.266 0.000 2.536 54 S HA 0.517 4.988 4.470 0.002 0.000 0.287 54 S C 0.910 175.677 174.600 0.279 0.000 1.101 54 S CA -0.102 58.265 58.200 0.279 0.000 0.950 54 S CB 1.541 64.926 63.200 0.308 0.000 1.056 54 S HN 1.177 nan 8.310 nan 0.000 0.481 55 S N 2.173 118.009 115.700 0.227 0.000 2.603 55 S HA 0.172 4.644 4.470 0.002 0.000 0.220 55 S C 0.574 175.292 174.600 0.197 0.000 0.967 55 S CA -0.037 58.237 58.200 0.123 0.000 0.920 55 S CB -0.153 63.050 63.200 0.005 0.000 0.773 55 S HN 0.621 nan 8.310 nan 0.000 0.529 56 S N 0.866 116.681 115.700 0.191 0.000 2.640 56 S HA 0.443 4.914 4.470 0.002 0.000 0.320 56 S C 0.701 175.287 174.600 -0.022 0.000 1.097 56 S CA -0.923 57.323 58.200 0.077 0.000 1.092 56 S CB 1.250 64.470 63.200 0.034 0.000 0.988 56 S HN 0.421 nan 8.310 nan 0.000 0.470 57 R N 2.784 123.039 120.500 -0.409 0.000 2.081 57 R HA -0.057 4.285 4.340 0.002 0.000 0.235 57 R C 2.105 178.254 176.300 -0.251 0.000 1.131 57 R CA 1.263 56.913 56.100 -0.751 0.000 0.960 57 R CB -0.214 29.379 30.300 -1.179 0.000 0.856 57 R HN 0.594 nan 8.270 nan 0.000 0.436 58 R N -0.057 120.355 120.500 -0.146 0.000 2.139 58 R HA -0.212 4.130 4.340 0.002 0.000 0.243 58 R C 1.855 178.168 176.300 0.021 0.000 1.145 58 R CA 1.670 57.739 56.100 -0.052 0.000 0.976 58 R CB -1.039 29.243 30.300 -0.031 0.000 0.866 58 R HN 0.354 nan 8.270 nan 0.000 0.449 59 Y N 0.851 121.099 120.300 -0.087 0.000 2.070 59 Y HA -0.233 4.318 4.550 0.002 0.000 0.279 59 Y C 2.365 178.270 175.900 0.008 0.000 1.134 59 Y CA 2.617 60.673 58.100 -0.074 0.000 1.113 59 Y CB -1.104 37.297 38.460 -0.097 0.000 0.981 59 Y HN 0.317 nan 8.280 nan 0.000 0.487 60 T N -1.805 112.764 114.554 0.024 0.000 2.737 60 T HA -0.271 4.081 4.350 0.002 0.000 0.269 60 T C 1.770 176.482 174.700 0.021 0.000 1.040 60 T CA 1.698 63.819 62.100 0.034 0.000 1.142 60 T CB -0.676 68.320 68.868 0.213 0.000 0.861 60 T HN 0.493 nan 8.240 nan 0.000 0.456 61 E N 0.643 120.841 120.200 -0.003 0.000 2.033 61 E HA -0.132 4.219 4.350 0.002 0.000 0.199 61 E C 2.252 178.838 176.600 -0.024 0.000 1.011 61 E CA 1.770 58.166 56.400 -0.007 0.000 0.815 61 E CB -0.334 29.346 29.700 -0.033 0.000 0.755 61 E HN 0.436 nan 8.360 nan 0.000 0.451 62 V N 0.519 120.418 119.914 -0.026 0.000 2.594 62 V HA -0.227 3.894 4.120 0.002 0.000 0.253 62 V C 1.963 178.094 176.094 0.062 0.000 1.069 62 V CA 1.662 63.980 62.300 0.029 0.000 1.082 62 V CB -0.689 31.174 31.823 0.066 0.000 0.680 62 V HN 0.368 nan 8.190 nan 0.000 0.469 63 Y N 0.832 120.986 120.300 -0.243 0.000 2.153 63 Y HA -0.141 4.410 4.550 0.002 0.000 0.289 63 Y C 2.288 177.997 175.900 -0.319 0.000 1.127 63 Y CA 1.584 59.476 58.100 -0.347 0.000 1.131 63 Y CB -0.428 37.681 38.460 -0.586 0.000 0.995 63 Y HN 0.207 nan 8.280 nan 0.000 0.505 64 L N 0.219 121.163 121.223 -0.465 0.000 2.042 64 L HA -0.213 4.129 4.340 0.002 0.000 0.210 64 L C 2.377 179.136 176.870 -0.186 0.000 1.076 64 L CA 2.219 56.916 54.840 -0.239 0.000 0.749 64 L CB -0.589 41.626 42.059 0.260 0.000 0.893 64 L HN 0.356 nan 8.230 nan 0.000 0.432 65 E N -1.363 118.735 120.200 -0.170 0.000 2.267 65 E HA -0.258 4.094 4.350 0.002 0.000 0.197 65 E C 1.671 177.995 176.600 -0.460 0.000 0.998 65 E CA 1.059 57.304 56.400 -0.259 0.000 0.830 65 E CB 0.037 29.601 29.700 -0.226 0.000 0.751 65 E HN 0.671 nan 8.360 nan 0.000 0.491 66 H N -1.163 117.708 119.070 -0.332 0.000 2.604 66 H HA 0.163 4.720 4.556 0.002 0.000 0.273 66 H C 1.824 176.888 175.328 -0.439 0.000 0.971 66 H CA 0.190 56.045 56.048 -0.321 0.000 1.249 66 H CB 0.524 30.160 29.762 -0.210 0.000 1.449 66 H HN 0.016 nan 8.280 nan 0.000 0.512 67 R N 0.700 120.881 120.500 -0.533 0.000 2.148 67 R HA -0.067 4.274 4.340 0.002 0.000 0.227 67 R C 2.216 177.931 176.300 -0.974 0.000 1.103 67 R CA 0.508 56.216 56.100 -0.654 0.000 0.983 67 R CB -0.465 29.418 30.300 -0.695 0.000 0.874 67 R HN 0.392 nan 8.270 nan 0.000 0.451 68 M N 0.440 119.314 119.600 -1.209 0.000 2.123 68 M HA -0.185 4.296 4.480 0.002 0.000 0.263 68 M C 2.039 177.960 176.300 -0.632 0.000 1.069 68 M CA 1.703 56.256 55.300 -1.245 0.000 1.133 68 M CB -0.064 32.081 32.600 -0.758 0.000 1.356 68 M HN -0.085 nan 8.290 nan 0.000 0.415 69 Q N 0.914 120.418 119.800 -0.493 0.000 2.297 69 Q HA -0.187 4.154 4.340 0.002 0.000 0.208 69 Q C 1.390 177.247 176.000 -0.239 0.000 0.981 69 Q CA 1.985 57.589 55.803 -0.331 0.000 0.876 69 Q CB -0.165 28.405 28.738 -0.281 0.000 0.921 69 Q HN 0.669 nan 8.270 nan 0.000 0.446 70 E N -0.679 119.361 120.200 -0.268 0.000 2.015 70 E HA -0.127 4.224 4.350 0.002 0.000 0.191 70 E C 1.909 178.418 176.600 -0.153 0.000 0.991 70 E CA 0.945 57.237 56.400 -0.179 0.000 0.802 70 E CB -0.297 29.299 29.700 -0.174 0.000 0.759 70 E HN 0.483 nan 8.360 nan 0.000 0.447 71 A N 0.903 123.607 122.820 -0.193 0.000 1.927 71 A HA -0.227 4.094 4.320 0.002 0.000 0.220 71 A C 2.486 180.026 177.584 -0.074 0.000 1.185 71 A CA 1.700 53.683 52.037 -0.090 0.000 0.639 71 A CB -0.960 18.015 19.000 -0.041 0.000 0.820 71 A HN 0.158 nan 8.150 nan 0.000 0.451 72 V N 0.078 119.926 119.914 -0.109 0.000 2.332 72 V HA -0.284 3.837 4.120 0.002 0.000 0.248 72 V C 2.266 178.321 176.094 -0.065 0.000 1.055 72 V CA 2.359 64.612 62.300 -0.078 0.000 1.038 72 V CB -0.893 30.870 31.823 -0.098 0.000 0.651 72 V HN 0.694 nan 8.190 nan 0.000 0.450 73 E N 0.075 120.231 120.200 -0.072 0.000 2.358 73 E HA 0.028 4.379 4.350 0.002 0.000 0.195 73 E C 2.207 178.786 176.600 -0.036 0.000 1.010 73 E CA 0.843 57.213 56.400 -0.051 0.000 0.856 73 E CB -0.189 29.480 29.700 -0.051 0.000 0.795 73 E HN 0.620 nan 8.360 nan 0.000 0.504 74 A N 1.774 124.573 122.820 -0.035 0.000 1.872 74 A HA -0.188 4.134 4.320 0.002 0.000 0.214 74 A C 2.170 179.747 177.584 -0.012 0.000 1.187 74 A CA 1.101 53.128 52.037 -0.017 0.000 0.614 74 A CB -0.261 18.734 19.000 -0.008 0.000 0.826 74 A HN 0.160 nan 8.150 nan 0.000 0.442 75 E N 0.364 120.553 120.200 -0.018 0.000 2.077 75 E HA -0.213 4.139 4.350 0.002 0.000 0.193 75 E C 2.069 178.659 176.600 -0.017 0.000 0.989 75 E CA 0.991 57.381 56.400 -0.017 0.000 0.800 75 E CB -0.259 29.419 29.700 -0.037 0.000 0.746 75 E HN 0.542 nan 8.360 nan 0.000 0.452 76 R N -0.339 120.147 120.500 -0.023 0.000 2.200 76 R HA -0.095 4.247 4.340 0.002 0.000 0.234 76 R C 1.776 178.068 176.300 -0.012 0.000 1.127 76 R CA 0.973 57.062 56.100 -0.019 0.000 0.989 76 R CB -0.128 30.159 30.300 -0.022 0.000 0.869 76 R HN 0.106 nan 8.270 nan 0.000 0.459 77 A N -0.148 122.666 122.820 -0.010 0.000 2.387 77 A HA 0.310 4.631 4.320 0.002 0.000 0.234 77 A C 1.033 178.616 177.584 -0.001 0.000 1.253 77 A CA 0.427 52.460 52.037 -0.006 0.000 0.894 77 A CB 0.354 19.350 19.000 -0.006 0.000 0.963 77 A HN 0.340 nan 8.150 nan 0.000 0.508 78 G N 0.089 108.888 108.800 -0.001 0.000 2.246 78 G HA2 -0.236 3.726 3.960 0.002 0.000 0.273 78 G HA3 -0.236 3.726 3.960 0.002 0.000 0.273 78 G C 0.570 175.475 174.900 0.009 0.000 1.055 78 G CA 0.382 45.485 45.100 0.004 0.000 0.851 78 G HN 0.410 nan 8.290 nan 0.000 0.500 79 R N -0.592 119.913 120.500 0.008 0.000 2.476 79 R HA 0.421 4.763 4.340 0.002 0.000 0.276 79 R C 1.098 177.411 176.300 0.022 0.000 0.941 79 R CA 0.770 56.878 56.100 0.014 0.000 1.088 79 R CB 1.047 31.354 30.300 0.010 0.000 1.216 79 R HN 0.992 nan 8.270 nan 0.000 0.533 80 G N -0.281 108.532 108.800 0.022 0.000 2.500 80 G HA2 0.172 4.133 3.960 0.002 0.000 0.299 80 G HA3 0.172 4.133 3.960 0.002 0.000 0.299 80 G C -0.703 174.217 174.900 0.033 0.000 1.242 80 G CA -0.202 44.920 45.100 0.036 0.000 0.859 80 G HN -0.065 nan 8.290 nan 0.000 0.481 81 T N -2.058 112.524 114.554 0.047 0.000 3.380 81 T HA 0.461 4.813 4.350 0.002 0.000 0.289 81 T C 1.562 176.174 174.700 -0.145 0.000 1.012 81 T CA 0.960 63.073 62.100 0.022 0.000 0.944 81 T CB 0.465 69.442 68.868 0.182 0.000 1.172 81 T HN 2.337 nan 8.240 nan 0.000 0.502 82 G N 1.633 110.370 108.800 -0.104 0.000 2.256 82 G HA2 -0.315 3.646 3.960 0.002 0.000 0.279 82 G HA3 -0.315 3.646 3.960 0.002 0.000 0.279 82 G C -0.026 174.779 174.900 -0.158 0.000 0.998 82 G CA 0.695 45.710 45.100 -0.141 0.000 0.720 82 G HN 0.774 nan 8.290 nan 0.000 0.521 83 H N -1.479 117.652 119.070 0.102 0.000 2.487 83 H HA 0.639 5.197 4.556 0.003 0.000 0.333 83 H C -0.547 174.911 175.328 0.217 0.000 1.114 83 H CA -0.334 55.785 56.048 0.117 0.000 1.310 83 H CB 1.252 31.103 29.762 0.148 0.000 1.462 83 H HN 0.235 nan 8.280 nan 0.000 0.516 84 F N 2.897 122.920 119.950 0.122 0.000 2.596 84 F HA 0.497 5.026 4.527 0.003 0.000 0.311 84 F C -2.045 173.809 175.800 0.091 0.000 1.116 84 F CA -0.924 57.127 58.000 0.085 0.000 0.957 84 F CB 0.991 40.002 39.000 0.017 0.000 1.250 84 F HN 0.396 nan 8.300 nan 0.000 0.444 85 I N 4.675 124.865 120.570 -0.634 0.000 2.468 85 I HA 0.679 4.850 4.170 0.002 0.000 0.285 85 I C -0.215 175.325 176.117 -0.962 0.000 1.039 85 I CA -0.299 60.641 61.300 -0.599 0.000 1.074 85 I CB 2.003 39.912 38.000 -0.151 0.000 1.228 85 I HN 0.794 nan 8.210 nan 0.000 0.436 86 G N 4.599 112.771 108.800 -1.047 0.000 2.563 86 G HA2 0.724 4.686 3.960 0.002 0.000 0.302 86 G HA3 0.724 4.686 3.960 0.002 0.000 0.302 86 G C -1.826 172.752 174.900 -0.538 0.000 1.301 86 G CA -0.353 44.385 45.100 -0.603 0.000 0.965 86 G HN 0.261 nan 8.290 nan 0.000 0.480 87 Y N -0.596 119.513 120.300 -0.319 0.000 2.598 87 Y HA 0.687 5.238 4.550 0.002 0.000 0.340 87 Y C 0.327 176.104 175.900 -0.206 0.000 1.038 87 Y CA -1.356 56.559 58.100 -0.308 0.000 1.100 87 Y CB 2.490 40.677 38.460 -0.454 0.000 1.281 87 Y HN 0.279 nan 8.280 nan 0.000 0.488 88 I N 2.507 123.051 120.570 -0.044 0.000 2.719 88 I HA 0.172 4.344 4.170 0.002 0.000 0.275 88 I C -1.383 174.799 176.117 0.109 0.000 1.228 88 I CA -0.573 60.805 61.300 0.130 0.000 1.035 88 I CB 0.385 38.485 38.000 0.166 0.000 1.286 88 I HN 0.521 nan 8.210 nan 0.000 0.531 89 Y N 2.961 123.404 120.300 0.239 0.000 2.480 89 Y HA 0.116 4.667 4.550 0.002 0.000 0.338 89 Y C 0.875 176.901 175.900 0.210 0.000 1.220 89 Y CA 0.277 58.517 58.100 0.233 0.000 1.430 89 Y CB 0.493 39.111 38.460 0.264 0.000 1.311 89 Y HN 0.472 nan 8.280 nan 0.000 0.575 90 E N 1.561 121.929 120.200 0.280 0.000 2.195 90 E HA 0.700 5.051 4.350 0.002 0.000 0.271 90 E C -1.839 174.784 176.600 0.038 0.000 0.923 90 E CA -0.679 55.725 56.400 0.006 0.000 0.790 90 E CB 1.283 31.002 29.700 0.031 0.000 1.155 90 E HN 0.437 nan 8.360 nan 0.000 0.402 91 V N 3.535 123.366 119.914 -0.137 0.000 2.925 91 V HA 0.431 4.553 4.120 0.002 0.000 0.311 91 V C -0.517 175.493 176.094 -0.141 0.000 1.104 91 V CA -0.977 61.308 62.300 -0.025 0.000 0.954 91 V CB 1.912 33.752 31.823 0.029 0.000 1.022 91 V HN 0.713 nan 8.190 nan 0.000 0.427 92 R N 2.437 122.932 120.500 -0.008 0.000 2.229 92 R HA 0.740 5.081 4.340 0.002 0.000 0.328 92 R C -0.250 175.912 176.300 -0.230 0.000 1.009 92 R CA -0.180 55.890 56.100 -0.049 0.000 0.864 92 R CB 1.134 31.518 30.300 0.140 0.000 1.085 92 R HN 0.938 nan 8.270 nan 0.000 0.453 93 A N 4.053 126.603 122.820 -0.450 0.000 2.310 93 A HA 0.354 4.675 4.320 0.002 0.000 0.299 93 A C -0.769 176.712 177.584 -0.171 0.000 1.147 93 A CA -0.735 50.852 52.037 -0.750 0.000 0.818 93 A CB 0.784 19.191 19.000 -0.989 0.000 1.096 93 A HN 0.916 nan 8.150 nan 0.000 0.495 94 D N 0.090 120.590 120.400 0.167 0.000 2.668 94 D HA 0.174 4.816 4.640 0.002 0.000 0.249 94 D C 0.481 176.870 176.300 0.149 0.000 1.150 94 D CA -0.628 53.467 54.000 0.157 0.000 1.090 94 D CB 0.270 41.173 40.800 0.173 0.000 1.244 94 D HN 0.324 nan 8.370 nan 0.000 0.636 95 N N -0.982 117.753 118.700 0.059 0.000 2.463 95 N HA -0.087 4.654 4.740 0.002 0.000 0.181 95 N C 0.717 176.089 175.510 -0.229 0.000 1.078 95 N CA 0.161 53.179 53.050 -0.052 0.000 0.902 95 N CB -0.067 38.404 38.487 -0.027 0.000 0.970 95 N HN 0.300 nan 8.380 nan 0.000 0.451 96 N N 0.147 118.810 118.700 -0.061 0.000 2.550 96 N HA -0.031 4.710 4.740 0.002 0.000 0.186 96 N C -0.674 174.720 175.510 -0.194 0.000 1.110 96 N CA 0.353 53.357 53.050 -0.077 0.000 0.912 96 N CB 0.009 38.508 38.487 0.019 0.000 0.968 96 N HN -0.028 nan 8.380 nan 0.000 0.448 97 F N 0.239 120.070 119.950 -0.198 0.000 2.421 97 F HA 0.379 4.907 4.527 0.002 0.000 0.337 97 F C -0.615 175.128 175.800 -0.095 0.000 1.105 97 F CA -0.564 57.451 58.000 0.024 0.000 1.049 97 F CB 0.872 39.924 39.000 0.087 0.000 1.139 97 F HN -0.131 nan 8.300 nan 0.000 0.479 98 Y N 0.293 120.816 120.300 0.372 0.000 2.524 98 Y HA 0.573 5.124 4.550 0.002 0.000 0.347 98 Y C 0.427 176.301 175.900 -0.043 0.000 1.005 98 Y CA -2.111 56.125 58.100 0.226 0.000 1.025 98 Y CB 1.128 39.715 38.460 0.213 0.000 1.275 98 Y HN 0.696 nan 8.280 nan 0.000 0.460 99 G N 0.339 109.052 108.800 -0.146 0.000 2.398 99 G HA2 0.375 4.336 3.960 0.002 0.000 0.246 99 G HA3 0.375 4.336 3.960 0.002 0.000 0.246 99 G C 0.629 175.296 174.900 -0.389 0.000 1.289 99 G CA 0.151 44.816 45.100 -0.725 0.000 0.869 99 G HN 0.951 nan 8.290 nan 0.000 0.543 100 A N 2.757 125.317 122.820 -0.434 0.000 1.872 100 A HA 0.252 4.574 4.320 0.002 0.000 0.214 100 A C 2.752 180.185 177.584 -0.252 0.000 1.187 100 A CA 2.160 54.027 52.037 -0.284 0.000 0.614 100 A CB -0.807 18.062 19.000 -0.218 0.000 0.826 100 A HN 1.217 nan 8.150 nan 0.000 0.442 101 A N -0.029 122.603 122.820 -0.314 0.000 1.841 101 A HA -0.136 4.185 4.320 0.002 0.000 0.216 101 A C 2.453 179.764 177.584 -0.456 0.000 1.199 101 A CA 2.410 54.175 52.037 -0.454 0.000 0.621 101 A CB -1.266 17.468 19.000 -0.443 0.000 0.835 101 A HN 0.491 nan 8.150 nan 0.000 0.445 102 S N 0.235 115.785 115.700 -0.251 0.000 2.368 102 S HA -0.217 4.254 4.470 0.002 0.000 0.226 102 S C 2.259 176.857 174.600 -0.003 0.000 1.044 102 S CA 1.676 59.844 58.200 -0.053 0.000 1.062 102 S CB -0.661 62.545 63.200 0.011 0.000 0.931 102 S HN 0.618 nan 8.310 nan 0.000 0.440 103 S N 0.308 115.988 115.700 -0.034 0.000 2.372 103 S HA -0.207 4.265 4.470 0.002 0.000 0.227 103 S C 1.579 176.206 174.600 0.045 0.000 1.044 103 S CA 1.835 60.039 58.200 0.007 0.000 1.050 103 S CB -0.566 62.593 63.200 -0.068 0.000 0.901 103 S HN 0.613 nan 8.310 nan 0.000 0.447 104 Y N 1.636 121.867 120.300 -0.114 0.000 2.049 104 Y HA -0.217 4.335 4.550 0.002 0.000 0.277 104 Y C 1.961 177.985 175.900 0.207 0.000 1.143 104 Y CA 1.691 59.768 58.100 -0.040 0.000 1.115 104 Y CB -0.762 37.579 38.460 -0.198 0.000 0.975 104 Y HN 0.173 nan 8.280 nan 0.000 0.487 105 F N 0.929 120.933 119.950 0.089 0.000 2.087 105 F HA -0.253 4.275 4.527 0.002 0.000 0.299 105 F C 2.579 178.352 175.800 -0.044 0.000 1.100 105 F CA 1.804 59.809 58.000 0.009 0.000 1.226 105 F CB -1.542 37.521 39.000 0.105 0.000 0.983 105 F HN 0.264 nan 8.300 nan 0.000 0.479 106 E N -0.482 119.840 120.200 0.203 0.000 2.058 106 E HA -0.296 4.055 4.350 0.002 0.000 0.194 106 E C 2.253 178.908 176.600 0.092 0.000 0.997 106 E CA 1.509 57.975 56.400 0.110 0.000 0.801 106 E CB -0.833 28.924 29.700 0.097 0.000 0.746 106 E HN 0.429 nan 8.360 nan 0.000 0.450 107 Y N 0.487 120.785 120.300 -0.002 0.000 2.081 107 Y HA -0.267 4.285 4.550 0.002 0.000 0.280 107 Y C 2.062 178.005 175.900 0.071 0.000 1.163 107 Y CA 2.157 60.307 58.100 0.082 0.000 1.135 107 Y CB -0.453 38.007 38.460 -0.000 0.000 0.970 107 Y HN 0.006 nan 8.280 nan 0.000 0.498 108 V N 0.109 120.039 119.914 0.027 0.000 2.568 108 V HA -0.272 3.849 4.120 0.002 0.000 0.253 108 V C 0.248 176.287 176.094 -0.093 0.000 1.072 108 V CA 2.102 64.365 62.300 -0.061 0.000 1.084 108 V CB -0.700 31.059 31.823 -0.106 0.000 0.676 108 V HN 0.344 nan 8.190 nan 0.000 0.469 109 D N -0.606 119.739 120.400 -0.093 0.000 2.973 109 D HA 0.408 5.050 4.640 0.002 0.000 0.263 109 D C 0.676 176.843 176.300 -0.221 0.000 1.266 109 D CA 0.274 54.198 54.000 -0.126 0.000 0.975 109 D CB 0.636 41.391 40.800 -0.075 0.000 1.032 109 D HN 0.229 nan 8.370 nan 0.000 0.510 110 T N -1.213 113.108 114.554 -0.390 0.000 3.351 110 T HA -0.022 4.330 4.350 0.002 0.000 0.267 110 T C 0.256 174.284 174.700 -1.120 0.000 0.841 110 T CA -0.073 61.578 62.100 -0.748 0.000 0.827 110 T CB -0.047 68.288 68.868 -0.888 0.000 1.230 110 T HN 0.171 nan 8.240 nan 0.000 0.696 111 Y N 1.314 121.442 120.300 -0.288 0.000 2.563 111 Y HA 0.546 5.097 4.550 0.002 0.000 0.250 111 Y C 1.168 176.959 175.900 -0.182 0.000 1.126 111 Y CA -0.141 57.794 58.100 -0.275 0.000 1.231 111 Y CB 1.040 39.228 38.460 -0.454 0.000 1.288 111 Y HN 0.367 nan 8.280 nan 0.000 0.537 112 G N 0.924 109.678 108.800 -0.077 0.000 2.733 112 G HA2 -0.256 3.706 3.960 0.002 0.000 0.686 112 G HA3 -0.256 3.706 3.960 0.002 0.000 0.686 112 G C -0.131 174.769 174.900 -0.001 0.000 1.373 112 G CA -0.207 44.871 45.100 -0.038 0.000 0.838 112 G HN 0.167 nan 8.290 nan 0.000 0.588 113 D N 0.742 121.145 120.400 0.005 0.000 2.154 113 D HA -0.211 4.431 4.640 0.002 0.000 0.190 113 D C 2.376 178.713 176.300 0.061 0.000 1.003 113 D CA 1.957 55.978 54.000 0.035 0.000 0.849 113 D CB -0.134 40.679 40.800 0.023 0.000 0.942 113 D HN 0.742 nan 8.370 nan 0.000 0.446 114 N N 0.844 119.572 118.700 0.045 0.000 2.519 114 N HA -0.085 4.656 4.740 0.002 0.000 0.186 114 N C 1.304 176.859 175.510 0.075 0.000 1.062 114 N CA 1.188 54.269 53.050 0.053 0.000 0.910 114 N CB -0.160 38.347 38.487 0.033 0.000 0.958 114 N HN 0.208 nan 8.380 nan 0.000 0.445 115 A N -0.281 122.592 122.820 0.089 0.000 2.178 115 A HA 0.412 4.734 4.320 0.002 0.000 0.211 115 A C 1.253 178.993 177.584 0.260 0.000 1.157 115 A CA 0.460 52.576 52.037 0.132 0.000 0.780 115 A CB -0.394 18.642 19.000 0.059 0.000 0.828 115 A HN 0.457 nan 8.150 nan 0.000 0.476 116 G N -0.963 107.979 108.800 0.236 0.000 2.753 116 G HA2 0.578 4.539 3.960 0.002 0.000 0.285 116 G HA3 0.578 4.539 3.960 0.002 0.000 0.285 116 G C -0.713 174.371 174.900 0.306 0.000 1.344 116 G CA -0.669 44.626 45.100 0.325 0.000 1.050 116 G HN 0.069 nan 8.290 nan 0.000 0.532 117 R N 0.070 120.813 120.500 0.405 0.000 2.514 117 R HA 0.281 4.623 4.340 0.002 0.000 0.296 117 R C 0.970 177.356 176.300 0.143 0.000 1.012 117 R CA -0.958 55.264 56.100 0.203 0.000 0.897 117 R CB 1.599 31.972 30.300 0.122 0.000 1.184 117 R HN 0.413 nan 8.270 nan 0.000 0.440 118 I N 2.880 123.504 120.570 0.090 0.000 2.145 118 I HA -0.313 3.859 4.170 0.002 0.000 0.244 118 I C 1.532 177.595 176.117 -0.089 0.000 1.075 118 I CA 1.907 63.225 61.300 0.031 0.000 1.332 118 I CB 0.075 38.081 38.000 0.011 0.000 1.033 118 I HN 0.579 nan 8.210 nan 0.000 0.410 119 L N 0.089 121.229 121.223 -0.139 0.000 2.217 119 L HA -0.101 4.241 4.340 0.002 0.000 0.211 119 L C 2.681 179.445 176.870 -0.176 0.000 1.107 119 L CA 0.908 55.608 54.840 -0.232 0.000 0.783 119 L CB -0.694 41.140 42.059 -0.375 0.000 0.919 119 L HN 0.204 nan 8.230 nan 0.000 0.442 120 A N 0.393 123.105 122.820 -0.181 0.000 1.972 120 A HA -0.116 4.206 4.320 0.002 0.000 0.219 120 A C 2.328 179.575 177.584 -0.562 0.000 1.169 120 A CA 1.780 53.668 52.037 -0.248 0.000 0.635 120 A CB -0.878 18.031 19.000 -0.152 0.000 0.810 120 A HN 0.441 nan 8.150 nan 0.000 0.446 121 G N -1.281 106.993 108.800 -0.877 0.000 2.492 121 G HA2 0.224 4.185 3.960 0.002 0.000 0.214 121 G HA3 0.224 4.185 3.960 0.002 0.000 0.214 121 G C 1.567 176.268 174.900 -0.331 0.000 1.147 121 G CA 0.920 45.445 45.100 -0.958 0.000 0.809 121 G HN 0.705 nan 8.290 nan 0.000 0.533 122 A N 0.293 122.996 122.820 -0.194 0.000 2.066 122 A HA 0.204 4.525 4.320 0.002 0.000 0.218 122 A C 2.201 179.755 177.584 -0.049 0.000 1.157 122 A CA 1.182 53.169 52.037 -0.083 0.000 0.670 122 A CB -0.193 18.738 19.000 -0.114 0.000 0.804 122 A HN 0.368 nan 8.150 nan 0.000 0.453 123 L N -0.661 120.521 121.223 -0.069 0.000 2.127 123 L HA 0.177 4.519 4.340 0.002 0.000 0.203 123 L C 2.601 179.470 176.870 -0.002 0.000 1.080 123 L CA 1.812 56.657 54.840 0.009 0.000 0.768 123 L CB -0.806 41.268 42.059 0.025 0.000 0.924 123 L HN 0.289 nan 8.230 nan 0.000 0.444 124 A N -1.567 121.184 122.820 -0.116 0.000 1.902 124 A HA -0.195 4.127 4.320 0.002 0.000 0.217 124 A C 2.260 179.768 177.584 -0.126 0.000 1.181 124 A CA 2.264 54.218 52.037 -0.140 0.000 0.623 124 A CB -1.132 17.733 19.000 -0.225 0.000 0.818 124 A HN 0.459 nan 8.150 nan 0.000 0.443 125 T N -1.815 112.671 114.554 -0.114 0.000 2.951 125 T HA -0.069 4.282 4.350 0.002 0.000 0.268 125 T C 1.625 176.316 174.700 -0.015 0.000 1.073 125 T CA 1.389 63.450 62.100 -0.064 0.000 1.134 125 T CB -0.325 68.529 68.868 -0.022 0.000 0.884 125 T HN 0.615 nan 8.240 nan 0.000 0.479 126 Y N 2.227 122.440 120.300 -0.145 0.000 2.092 126 Y HA -0.101 4.451 4.550 0.003 0.000 0.282 126 Y C 2.288 177.966 175.900 -0.370 0.000 1.126 126 Y CA 1.348 59.343 58.100 -0.175 0.000 1.111 126 Y CB -0.307 38.087 38.460 -0.109 0.000 0.987 126 Y HN 0.151 nan 8.280 nan 0.000 0.489 127 Q N 0.660 120.221 119.800 -0.398 0.000 2.515 127 Q HA -0.002 4.339 4.340 0.002 0.000 0.212 127 Q C 0.469 176.128 176.000 -0.567 0.000 0.970 127 Q CA 0.877 56.096 55.803 -0.973 0.000 0.941 127 Q CB -0.221 28.243 28.738 -0.456 0.000 0.998 127 Q HN 0.593 nan 8.270 nan 0.000 0.518 128 S N 0.608 116.138 115.700 -0.283 0.000 3.521 128 S HA -0.246 4.225 4.470 0.002 0.000 0.362 128 S C 0.104 174.744 174.600 0.066 0.000 1.044 128 S CA 0.970 59.127 58.200 -0.072 0.000 1.091 128 S CB -1.819 61.354 63.200 -0.045 0.000 0.908 128 S HN 0.697 nan 8.310 nan 0.000 0.473 129 E N 0.308 120.502 120.200 -0.009 0.000 2.398 129 E HA 0.325 4.676 4.350 0.002 0.000 0.263 129 E C -0.703 175.925 176.600 0.046 0.000 1.046 129 E CA -0.167 56.274 56.400 0.069 0.000 0.908 129 E CB 0.370 30.079 29.700 0.015 0.000 0.963 129 E HN 0.413 nan 8.360 nan 0.000 0.431 130 Y N 2.740 123.084 120.300 0.073 0.000 2.406 130 Y HA 0.307 4.859 4.550 0.002 0.000 0.340 130 Y C -0.685 175.297 175.900 0.136 0.000 0.975 130 Y CA -0.752 57.425 58.100 0.127 0.000 1.056 130 Y CB 1.479 40.052 38.460 0.189 0.000 1.210 130 Y HN 0.445 nan 8.280 nan 0.000 0.448 131 L N 4.019 125.319 121.223 0.129 0.000 2.260 131 L HA 0.592 4.934 4.340 0.002 0.000 0.289 131 L C 0.287 177.275 176.870 0.197 0.000 1.057 131 L CA -0.457 54.404 54.840 0.034 0.000 0.811 131 L CB 0.896 42.723 42.059 -0.387 0.000 1.184 131 L HN 0.741 nan 8.230 nan 0.000 0.429 132 A N 3.457 126.304 122.820 0.045 0.000 2.395 132 A HA 0.130 4.452 4.320 0.002 0.000 0.286 132 A C -0.014 177.549 177.584 -0.035 0.000 1.193 132 A CA -0.257 51.597 52.037 -0.305 0.000 0.852 132 A CB -0.427 18.333 19.000 -0.400 0.000 1.118 132 A HN 0.799 nan 8.150 nan 0.000 0.524 133 H N 2.297 121.330 119.070 -0.062 0.000 2.803 133 H HA 0.189 4.747 4.556 0.002 0.000 0.330 133 H C 1.209 176.417 175.328 -0.200 0.000 1.057 133 H CA 0.323 56.290 56.048 -0.134 0.000 1.458 133 H CB 0.217 30.055 29.762 0.127 0.000 1.470 133 H HN 1.018 nan 8.280 nan 0.000 0.560 134 R N 0.693 120.884 120.500 -0.514 0.000 1.384 134 R HA -0.281 4.060 4.340 0.002 0.000 0.053 134 R C -0.280 175.886 176.300 -0.224 0.000 0.951 134 R CA 2.410 58.249 56.100 -0.434 0.000 1.970 134 R CB -0.659 29.318 30.300 -0.538 0.000 0.294 134 R HN 0.927 nan 8.270 nan 0.000 0.723 135 R N -0.056 120.329 120.500 -0.192 0.000 2.753 135 R HA 0.451 4.793 4.340 0.002 0.000 0.272 135 R C -1.411 174.833 176.300 -0.094 0.000 1.034 135 R CA -0.375 55.664 56.100 -0.100 0.000 0.869 135 R CB 0.733 30.989 30.300 -0.072 0.000 1.264 135 R HN 0.210 nan 8.270 nan 0.000 0.481 136 I N 2.942 123.525 120.570 0.021 0.000 2.495 136 I HA 0.461 4.633 4.170 0.002 0.000 0.277 136 I C -2.593 173.612 176.117 0.147 0.000 1.045 136 I CA -2.354 59.019 61.300 0.121 0.000 1.135 136 I CB 2.212 40.357 38.000 0.243 0.000 1.241 136 I HN 0.530 nan 8.210 nan 0.000 0.469 137 P HA 0.311 nan 4.420 nan 0.000 0.277 137 P C -2.250 175.084 177.300 0.056 0.000 1.240 137 P CA -1.228 61.895 63.100 0.037 0.000 0.798 137 P CB 0.640 32.349 31.700 0.015 0.000 0.979 138 P HA -0.258 nan 4.420 nan 0.000 0.222 138 P C 1.056 178.401 177.300 0.074 0.000 1.157 138 P CA 1.909 65.047 63.100 0.064 0.000 0.905 138 P CB -0.127 31.593 31.700 0.034 0.000 0.792 139 E N -0.401 119.799 120.200 -0.000 0.000 2.267 139 E HA -0.171 4.180 4.350 0.002 0.000 0.197 139 E C 1.587 178.086 176.600 -0.169 0.000 0.998 139 E CA 1.295 57.629 56.400 -0.109 0.000 0.830 139 E CB -1.084 28.536 29.700 -0.133 0.000 0.751 139 E HN 0.508 nan 8.360 nan 0.000 0.491 140 N N -0.339 118.380 118.700 0.030 0.000 2.424 140 N HA 0.102 4.843 4.740 0.002 0.000 0.178 140 N C -0.147 175.560 175.510 0.328 0.000 1.060 140 N CA 0.201 53.329 53.050 0.129 0.000 0.901 140 N CB 0.321 38.934 38.487 0.210 0.000 0.979 140 N HN 0.133 nan 8.380 nan 0.000 0.451 141 I N 0.918 121.702 120.570 0.357 0.000 2.337 141 I HA 0.157 4.328 4.170 0.002 0.000 0.291 141 I C 1.272 177.686 176.117 0.494 0.000 1.046 141 I CA -0.254 61.309 61.300 0.437 0.000 1.324 141 I CB 1.350 39.622 38.000 0.454 0.000 1.409 141 I HN 0.101 nan 8.210 nan 0.000 0.494 142 R N 5.438 126.106 120.500 0.281 0.000 1.950 142 R HA 0.234 4.575 4.340 0.002 0.000 0.197 142 R C 1.305 177.582 176.300 -0.037 0.000 1.471 142 R CA 0.042 56.024 56.100 -0.196 0.000 1.156 142 R CB 0.363 30.339 30.300 -0.540 0.000 0.905 142 R HN 0.561 nan 8.270 nan 0.000 0.489 143 R N -0.636 119.901 120.500 0.061 0.000 2.596 143 R HA 0.458 4.799 4.340 0.002 0.000 0.216 143 R C -1.457 175.068 176.300 0.375 0.000 1.348 143 R CA -0.401 55.799 56.100 0.166 0.000 1.009 143 R CB 1.317 31.659 30.300 0.070 0.000 1.947 143 R HN 0.125 nan 8.270 nan 0.000 0.526 144 V N 0.737 120.812 119.914 0.268 0.000 2.882 144 V HA 0.175 4.297 4.120 0.002 0.000 0.259 144 V C -1.680 174.472 176.094 0.097 0.000 1.667 144 V CA -0.478 61.880 62.300 0.097 0.000 0.886 144 V CB 1.565 33.342 31.823 -0.077 0.000 1.198 144 V HN 0.844 nan 8.190 nan 0.000 0.473 145 T N 7.208 121.777 114.554 0.024 0.000 2.856 145 T HA 0.543 4.895 4.350 0.002 0.000 0.292 145 T C -0.180 174.480 174.700 -0.067 0.000 0.980 145 T CA -0.246 61.868 62.100 0.024 0.000 1.091 145 T CB 0.940 69.820 68.868 0.020 0.000 0.936 145 T HN 0.825 nan 8.240 nan 0.000 0.503 146 R N 2.419 122.879 120.500 -0.066 0.000 2.393 146 R HA 0.592 4.934 4.340 0.002 0.000 0.315 146 R C -1.698 174.464 176.300 -0.230 0.000 0.952 146 R CA -0.547 55.353 56.100 -0.333 0.000 0.842 146 R CB 0.809 30.994 30.300 -0.191 0.000 1.163 146 R HN 0.432 nan 8.270 nan 0.000 0.450 147 V N 5.626 125.350 119.914 -0.318 0.000 2.384 147 V HA 0.325 4.446 4.120 0.002 0.000 0.287 147 V C -1.030 174.979 176.094 -0.142 0.000 1.020 147 V CA -0.780 61.436 62.300 -0.141 0.000 0.850 147 V CB 1.063 32.850 31.823 -0.060 0.000 0.987 147 V HN 0.691 nan 8.190 nan 0.000 0.436 148 Y N 4.601 124.836 120.300 -0.108 0.000 2.429 148 Y HA 0.769 5.321 4.550 0.003 0.000 0.342 148 Y C -0.676 175.287 175.900 0.106 0.000 1.004 148 Y CA -0.998 57.067 58.100 -0.057 0.000 1.075 148 Y CB 1.730 40.153 38.460 -0.061 0.000 1.214 148 Y HN 0.813 nan 8.280 nan 0.000 0.455 149 H N 4.002 122.558 119.070 -0.856 0.000 2.954 149 H HA 0.355 4.913 4.556 0.003 0.000 0.361 149 H C -1.852 173.090 175.328 -0.643 0.000 1.122 149 H CA -0.795 54.910 56.048 -0.571 0.000 1.217 149 H CB 1.116 30.795 29.762 -0.138 0.000 1.776 149 H HN 0.644 nan 8.280 nan 0.000 0.533 150 N N 2.834 121.006 118.700 -0.880 0.000 2.511 150 N HA 0.214 4.956 4.740 0.002 0.000 0.249 150 N C 0.997 176.160 175.510 -0.578 0.000 0.971 150 N CA 0.205 53.005 53.050 -0.417 0.000 0.938 150 N CB 1.320 39.786 38.487 -0.035 0.000 1.131 150 N HN 0.882 nan 8.380 nan 0.000 0.505 151 G N 2.920 111.551 108.800 -0.282 0.000 2.462 151 G HA2 -0.180 3.781 3.960 0.002 0.000 0.220 151 G HA3 -0.180 3.781 3.960 0.002 0.000 0.220 151 G C 1.269 176.103 174.900 -0.110 0.000 1.121 151 G CA 0.680 45.757 45.100 -0.039 0.000 0.758 151 G HN 0.668 nan 8.290 nan 0.000 0.559 152 I N 1.252 121.705 120.570 -0.196 0.000 2.406 152 I HA -0.079 4.092 4.170 0.002 0.000 0.249 152 I C 2.993 179.063 176.117 -0.078 0.000 1.122 152 I CA 1.604 62.835 61.300 -0.114 0.000 1.431 152 I CB -0.248 37.689 38.000 -0.105 0.000 1.087 152 I HN 0.255 nan 8.210 nan 0.000 0.424 153 T N -2.259 112.236 114.554 -0.098 0.000 3.035 153 T HA 0.215 4.567 4.350 0.002 0.000 0.259 153 T C 1.685 176.329 174.700 -0.093 0.000 1.078 153 T CA 0.581 62.639 62.100 -0.070 0.000 1.132 153 T CB 0.265 69.104 68.868 -0.049 0.000 0.900 153 T HN 0.484 nan 8.240 nan 0.000 0.480 154 G N 1.502 110.202 108.800 -0.166 0.000 2.143 154 G HA2 -0.213 3.749 3.960 0.002 0.000 0.249 154 G HA3 -0.213 3.749 3.960 0.002 0.000 0.249 154 G C -0.321 174.488 174.900 -0.151 0.000 0.981 154 G CA 0.011 45.049 45.100 -0.104 0.000 0.665 154 G HN 0.669 nan 8.290 nan 0.000 0.528 155 E N 0.729 120.753 120.200 -0.292 0.000 2.197 155 E HA 0.537 4.888 4.350 0.002 0.000 0.281 155 E C -0.247 176.185 176.600 -0.280 0.000 0.995 155 E CA -0.267 56.018 56.400 -0.192 0.000 0.808 155 E CB 1.301 30.947 29.700 -0.090 0.000 1.093 155 E HN 0.114 nan 8.360 nan 0.000 0.394 156 T N 1.954 116.488 114.554 -0.032 0.000 2.859 156 T HA 0.384 4.736 4.350 0.002 0.000 0.281 156 T C -0.425 174.312 174.700 0.063 0.000 1.005 156 T CA -0.558 61.588 62.100 0.077 0.000 1.025 156 T CB 1.340 70.299 68.868 0.152 0.000 0.977 156 T HN 0.295 nan 8.240 nan 0.000 0.458 157 T N 2.998 117.611 114.554 0.098 0.000 3.038 157 T HA 0.322 4.673 4.350 0.002 0.000 0.344 157 T C 0.082 174.834 174.700 0.087 0.000 1.054 157 T CA -0.572 61.601 62.100 0.122 0.000 1.092 157 T CB 0.822 69.835 68.868 0.242 0.000 1.031 157 T HN 0.525 nan 8.240 nan 0.000 0.482 158 T N 3.478 118.058 114.554 0.043 0.000 2.913 158 T HA 0.571 4.922 4.350 0.002 0.000 0.297 158 T C 0.128 174.831 174.700 0.006 0.000 1.029 158 T CA -0.240 61.870 62.100 0.017 0.000 1.104 158 T CB 0.664 69.536 68.868 0.006 0.000 0.964 158 T HN 0.572 nan 8.240 nan 0.000 0.532 159 T N 2.702 117.257 114.554 0.001 0.000 3.097 159 T HA 0.330 4.681 4.350 0.002 0.000 0.332 159 T C -0.929 173.748 174.700 -0.039 0.000 1.269 159 T CA -0.897 61.183 62.100 -0.033 0.000 1.076 159 T CB 1.918 70.820 68.868 0.058 0.000 1.209 159 T HN 0.534 nan 8.240 nan 0.000 0.474 160 E N 1.020 121.087 120.200 -0.222 0.000 2.264 160 E HA 0.734 5.086 4.350 0.002 0.000 0.260 160 E C -1.351 174.960 176.600 -0.482 0.000 0.961 160 E CA -0.880 55.434 56.400 -0.144 0.000 0.834 160 E CB 1.934 31.595 29.700 -0.065 0.000 1.230 160 E HN 0.555 nan 8.360 nan 0.000 0.412 161 Y N -0.987 119.374 120.300 0.103 0.000 2.656 161 Y HA 0.337 4.888 4.550 0.002 0.000 0.334 161 Y C -0.538 175.458 175.900 0.161 0.000 1.179 161 Y CA -0.805 57.389 58.100 0.157 0.000 1.050 161 Y CB 2.219 40.848 38.460 0.282 0.000 1.308 161 Y HN 0.286 nan 8.280 nan 0.000 0.456 162 S N 1.027 116.833 115.700 0.176 0.000 2.541 162 S HA 0.313 4.785 4.470 0.002 0.000 0.280 162 S C -1.439 172.873 174.600 -0.480 0.000 1.112 162 S CA -0.976 57.165 58.200 -0.099 0.000 0.925 162 S CB 1.655 64.799 63.200 -0.092 0.000 1.067 162 S HN 0.582 nan 8.310 nan 0.000 0.479 163 N N 1.443 119.585 118.700 -0.929 0.000 2.488 163 N HA 0.366 5.108 4.740 0.002 0.000 0.274 163 N C 0.801 176.110 175.510 -0.335 0.000 1.111 163 N CA -0.197 52.223 53.050 -1.051 0.000 0.974 163 N CB 1.539 39.364 38.487 -1.102 0.000 1.089 163 N HN 0.660 nan 8.380 nan 0.000 0.465 164 A N 4.944 127.633 122.820 -0.218 0.000 1.854 164 A HA -0.076 4.245 4.320 0.002 0.000 0.214 164 A C 1.884 179.449 177.584 -0.033 0.000 1.192 164 A CA 1.015 53.004 52.037 -0.081 0.000 0.611 164 A CB -0.282 18.687 19.000 -0.053 0.000 0.832 164 A HN 0.815 nan 8.150 nan 0.000 0.442 165 R N -1.673 118.801 120.500 -0.044 0.000 2.249 165 R HA -0.093 4.248 4.340 0.002 0.000 0.230 165 R C 0.525 176.817 176.300 -0.013 0.000 1.121 165 R CA 0.585 56.672 56.100 -0.022 0.000 0.997 165 R CB -0.711 29.581 30.300 -0.013 0.000 0.867 165 R HN 0.634 nan 8.270 nan 0.000 0.465 166 Y N 0.847 121.093 120.300 -0.090 0.000 2.903 166 Y HA -0.007 4.544 4.550 0.002 0.000 0.338 166 Y C -0.226 175.653 175.900 -0.035 0.000 1.265 166 Y CA -0.001 58.067 58.100 -0.054 0.000 1.532 166 Y CB 0.548 38.964 38.460 -0.074 0.000 1.293 166 Y HN -0.301 nan 8.280 nan 0.000 0.609 167 V N 5.888 125.237 119.914 -0.942 0.000 2.604 167 V HA 0.258 4.380 4.120 0.002 0.000 0.305 167 V C -0.553 174.991 176.094 -0.917 0.000 1.043 167 V CA -0.961 60.966 62.300 -0.621 0.000 0.888 167 V CB 1.857 33.479 31.823 -0.335 0.000 0.995 167 V HN 0.790 nan 8.190 nan 0.000 0.429 168 S N 4.249 119.757 115.700 -0.319 0.000 2.404 168 S HA 0.422 4.893 4.470 0.002 0.000 0.309 168 S C -0.148 174.411 174.600 -0.068 0.000 1.076 168 S CA -0.532 57.627 58.200 -0.070 0.000 1.095 168 S CB 0.308 63.607 63.200 0.166 0.000 0.972 168 S HN 0.688 nan 8.310 nan 0.000 0.484 169 Q N 2.203 121.959 119.800 -0.072 0.000 2.547 169 Q HA 0.479 4.821 4.340 0.002 0.000 0.181 169 Q C -0.365 175.633 176.000 -0.004 0.000 1.005 169 Q CA -0.577 55.202 55.803 -0.041 0.000 1.005 169 Q CB 0.387 29.095 28.738 -0.051 0.000 1.574 169 Q HN 0.603 nan 8.270 nan 0.000 0.499 170 Q N 1.021 120.819 119.800 -0.004 0.000 2.903 170 Q HA 0.233 4.574 4.340 0.002 0.000 0.342 170 Q C -0.737 175.262 176.000 -0.002 0.000 0.808 170 Q CA -0.090 55.715 55.803 0.002 0.000 1.004 170 Q CB 0.948 29.688 28.738 0.004 0.000 1.470 170 Q HN 0.794 nan 8.270 nan 0.000 0.387 171 T N -1.963 112.587 114.554 -0.007 0.000 2.893 171 T HA 0.841 5.193 4.350 0.002 0.000 0.279 171 T C 0.325 175.008 174.700 -0.029 0.000 0.991 171 T CA -0.628 61.466 62.100 -0.010 0.000 0.950 171 T CB 2.062 70.927 68.868 -0.004 0.000 1.223 171 T HN 0.218 nan 8.240 nan 0.000 0.585 172 R N -1.200 119.280 120.500 -0.034 0.000 2.747 172 R HA 0.661 5.003 4.340 0.002 0.000 0.272 172 R C -0.776 175.497 176.300 -0.045 0.000 1.032 172 R CA -1.073 54.990 56.100 -0.061 0.000 0.896 172 R CB 1.251 31.531 30.300 -0.034 0.000 1.253 172 R HN 0.894 nan 8.270 nan 0.000 0.461 173 A N 1.041 123.823 122.820 -0.063 0.000 2.409 173 A HA 0.090 4.412 4.320 0.002 0.000 0.246 173 A C 0.223 177.844 177.584 0.062 0.000 1.099 173 A CA -0.189 51.869 52.037 0.036 0.000 0.789 173 A CB 0.035 19.085 19.000 0.083 0.000 1.053 173 A HN 0.616 nan 8.150 nan 0.000 0.503 174 N N 0.713 119.433 118.700 0.033 0.000 2.454 174 N HA 0.073 4.815 4.740 0.002 0.000 0.260 174 N C -1.649 173.916 175.510 0.091 0.000 1.218 174 N CA -1.175 51.863 53.050 -0.020 0.000 0.904 174 N CB 0.975 39.315 38.487 -0.245 0.000 1.065 174 N HN 0.333 nan 8.380 nan 0.000 0.462 175 P HA 0.061 nan 4.420 nan 0.000 0.249 175 P C -0.720 176.651 177.300 0.118 0.000 1.229 175 P CA 0.341 63.502 63.100 0.102 0.000 0.788 175 P CB 0.427 32.171 31.700 0.073 0.000 1.072 176 N N 0.909 119.692 118.700 0.139 0.000 2.362 176 N HA 0.352 5.093 4.740 0.002 0.000 0.298 176 N C -2.732 172.923 175.510 0.241 0.000 1.048 176 N CA -2.251 50.894 53.050 0.158 0.000 0.858 176 N CB 0.428 38.996 38.487 0.134 0.000 1.218 176 N HN -0.097 nan 8.380 nan 0.000 0.488 177 P HA -0.043 nan 4.420 nan 0.000 0.264 177 P C -0.493 176.874 177.300 0.111 0.000 1.183 177 P CA 0.240 63.429 63.100 0.148 0.000 0.763 177 P CB 0.173 31.927 31.700 0.089 0.000 0.807 178 Y N 3.120 123.395 120.300 -0.041 0.000 2.379 178 Y HA 0.254 4.806 4.550 0.002 0.000 0.337 178 Y C 0.247 176.068 175.900 -0.132 0.000 1.238 178 Y CA 1.014 58.931 58.100 -0.306 0.000 1.405 178 Y CB 0.601 38.727 38.460 -0.557 0.000 1.310 178 Y HN 0.264 nan 8.280 nan 0.000 0.569 179 T N 4.510 118.649 114.554 -0.692 0.000 2.881 179 T HA 0.531 4.882 4.350 0.002 0.000 0.290 179 T C -1.280 173.344 174.700 -0.127 0.000 1.000 179 T CA -0.883 61.076 62.100 -0.235 0.000 0.978 179 T CB 1.017 69.789 68.868 -0.161 0.000 0.997 179 T HN 0.650 nan 8.240 nan 0.000 0.443 180 S N 2.299 118.077 115.700 0.130 0.000 2.588 180 S HA 0.665 5.136 4.470 0.002 0.000 0.275 180 S C -0.634 174.094 174.600 0.214 0.000 1.130 180 S CA -1.382 56.924 58.200 0.175 0.000 0.855 180 S CB 1.438 64.785 63.200 0.245 0.000 1.116 180 S HN 0.644 nan 8.310 nan 0.000 0.472 181 R N 1.115 121.702 120.500 0.144 0.000 2.585 181 R HA 0.157 4.498 4.340 0.002 0.000 0.275 181 R C 0.748 177.030 176.300 -0.030 0.000 1.018 181 R CA -0.276 55.885 56.100 0.102 0.000 1.072 181 R CB 0.310 30.653 30.300 0.071 0.000 0.953 181 R HN 0.638 nan 8.270 nan 0.000 0.419 182 R N 1.998 122.265 120.500 -0.388 0.000 2.619 182 R HA -0.105 4.237 4.340 0.002 0.000 0.268 182 R C -0.167 176.048 176.300 -0.142 0.000 0.990 182 R CA 0.424 56.128 56.100 -0.660 0.000 1.092 182 R CB 0.516 30.193 30.300 -1.038 0.000 0.935 182 R HN 0.610 nan 8.270 nan 0.000 0.415 183 S N 2.927 118.636 115.700 0.015 0.000 2.516 183 S HA 0.028 4.499 4.470 0.002 0.000 0.282 183 S C 1.206 175.810 174.600 0.007 0.000 1.286 183 S CA -0.290 57.925 58.200 0.025 0.000 1.066 183 S CB 0.815 64.038 63.200 0.038 0.000 0.884 183 S HN 0.555 nan 8.310 nan 0.000 0.491 184 V N 3.415 123.334 119.914 0.008 0.000 3.649 184 V HA 0.515 4.636 4.120 0.002 0.000 0.275 184 V C 0.951 177.054 176.094 0.016 0.000 1.281 184 V CA 0.331 62.636 62.300 0.008 0.000 1.143 184 V CB -1.276 30.553 31.823 0.009 0.000 0.892 184 V HN 0.919 nan 8.190 nan 0.000 0.441 185 A N 1.620 124.453 122.820 0.021 0.000 2.346 185 A HA 0.626 4.947 4.320 0.002 0.000 0.252 185 A C 0.700 178.299 177.584 0.025 0.000 1.089 185 A CA 0.433 52.485 52.037 0.024 0.000 0.797 185 A CB 0.138 19.155 19.000 0.028 0.000 1.047 185 A HN 1.045 nan 8.150 nan 0.000 0.494 186 S N 0.070 115.785 115.700 0.025 0.000 2.438 186 S HA 0.638 5.109 4.470 0.002 0.000 0.293 186 S C -0.627 173.990 174.600 0.029 0.000 1.141 186 S CA -0.406 57.807 58.200 0.023 0.000 1.080 186 S CB 0.435 63.647 63.200 0.019 0.000 0.978 186 S HN 0.402 nan 8.310 nan 0.000 0.479 187 I N 3.462 124.048 120.570 0.025 0.000 2.436 187 I HA 0.280 4.451 4.170 0.002 0.000 0.289 187 I C 0.719 176.827 176.117 -0.015 0.000 1.010 187 I CA -0.537 60.782 61.300 0.031 0.000 1.098 187 I CB 2.068 40.096 38.000 0.046 0.000 1.266 187 I HN 0.560 nan 8.210 nan 0.000 0.434 188 V N 4.186 124.060 119.914 -0.067 0.000 2.725 188 V HA 0.478 4.599 4.120 0.002 0.000 0.247 188 V C 1.044 176.918 176.094 -0.366 0.000 1.058 188 V CA 1.107 63.247 62.300 -0.267 0.000 1.080 188 V CB -0.633 30.886 31.823 -0.506 0.000 0.713 188 V HN 0.926 nan 8.190 nan 0.000 0.465 189 G N -0.840 107.833 108.800 -0.212 0.000 2.340 189 G HA2 0.386 4.348 3.960 0.002 0.000 0.299 189 G HA3 0.386 4.348 3.960 0.002 0.000 0.299 189 G C -1.141 173.901 174.900 0.237 0.000 1.291 189 G CA -0.176 44.908 45.100 -0.027 0.000 0.841 189 G HN -0.069 nan 8.290 nan 0.000 0.500 190 T N 1.513 116.223 114.554 0.260 0.000 2.733 190 T HA 0.524 4.875 4.350 0.002 0.000 0.294 190 T C 0.378 175.213 174.700 0.224 0.000 0.956 190 T CA -0.206 62.022 62.100 0.214 0.000 0.987 190 T CB 0.976 69.944 68.868 0.167 0.000 0.920 190 T HN 0.412 nan 8.240 nan 0.000 0.470 191 L N 3.936 125.224 121.223 0.107 0.000 2.360 191 L HA 0.538 4.879 4.340 0.002 0.000 0.276 191 L C -0.109 176.720 176.870 -0.067 0.000 1.121 191 L CA -0.329 54.484 54.840 -0.045 0.000 0.845 191 L CB 0.735 42.746 42.059 -0.079 0.000 1.143 191 L HN 0.380 nan 8.230 nan 0.000 0.452 192 V N 4.499 124.341 119.914 -0.120 0.000 3.087 192 V HA 0.453 4.575 4.120 0.002 0.000 0.306 192 V C -0.583 175.409 176.094 -0.170 0.000 1.187 192 V CA -0.749 61.442 62.300 -0.181 0.000 0.999 192 V CB 2.967 34.589 31.823 -0.335 0.000 1.049 192 V HN 0.771 nan 8.190 nan 0.000 0.431 193 R N 4.396 124.801 120.500 -0.158 0.000 2.368 193 R HA 0.596 4.937 4.340 0.002 0.000 0.302 193 R C -0.590 175.632 176.300 -0.131 0.000 1.002 193 R CA -0.713 55.321 56.100 -0.111 0.000 0.929 193 R CB 1.195 31.454 30.300 -0.068 0.000 1.073 193 R HN 0.603 nan 8.270 nan 0.000 0.464 194 M N 2.413 121.954 119.600 -0.098 0.000 2.291 194 M HA 0.248 4.730 4.480 0.002 0.000 0.324 194 M C 0.275 176.528 176.300 -0.078 0.000 1.148 194 M CA 0.013 55.253 55.300 -0.100 0.000 1.104 194 M CB 0.862 33.420 32.600 -0.070 0.000 1.483 194 M HN 0.885 nan 8.290 nan 0.000 0.467 195 A N 2.486 125.249 122.820 -0.095 0.000 1.900 195 A HA -0.081 4.240 4.320 0.002 0.000 0.251 195 A C -2.191 175.305 177.584 -0.147 0.000 1.334 195 A CA -0.285 51.682 52.037 -0.116 0.000 0.728 195 A CB -2.017 16.933 19.000 -0.082 0.000 1.197 195 A HN 0.557 nan 8.150 nan 0.000 0.278 196 P HA 0.461 nan 4.420 nan 0.000 0.277 196 P C 0.039 177.295 177.300 -0.074 0.000 1.271 196 P CA -0.478 62.536 63.100 -0.143 0.000 0.795 196 P CB 0.780 32.402 31.700 -0.129 0.000 1.101 197 V N 0.974 120.849 119.914 -0.064 0.000 2.446 197 V HA 0.089 4.211 4.120 0.002 0.000 0.276 197 V C 0.504 176.563 176.094 -0.059 0.000 1.030 197 V CA 0.270 62.444 62.300 -0.210 0.000 1.033 197 V CB 0.604 32.125 31.823 -0.505 0.000 0.993 197 V HN 0.214 nan 8.190 nan 0.000 0.477 198 V N 4.364 124.200 119.914 -0.130 0.000 2.656 198 V HA 0.634 4.755 4.120 0.002 0.000 0.307 198 V C 0.776 176.802 176.094 -0.114 0.000 1.051 198 V CA -0.548 61.703 62.300 -0.081 0.000 0.893 198 V CB 1.919 33.518 31.823 -0.374 0.000 0.999 198 V HN 0.912 nan 8.190 nan 0.000 0.426 199 G N 2.026 110.804 108.800 -0.037 0.000 2.562 199 G HA2 0.345 4.306 3.960 0.002 0.000 0.233 199 G HA3 0.345 4.306 3.960 0.002 0.000 0.233 199 G C 1.062 175.915 174.900 -0.077 0.000 1.266 199 G CA 0.369 45.434 45.100 -0.058 0.000 0.852 199 G HN 1.139 nan 8.290 nan 0.000 0.581 200 A N 0.504 123.279 122.820 -0.074 0.000 1.855 200 A HA -0.089 4.232 4.320 0.002 0.000 0.215 200 A C 2.553 180.124 177.584 -0.022 0.000 1.191 200 A CA 1.897 53.907 52.037 -0.046 0.000 0.613 200 A CB -0.828 18.148 19.000 -0.041 0.000 0.829 200 A HN 0.719 nan 8.150 nan 0.000 0.442 201 c N -1.198 117.353 118.600 -0.081 0.000 2.409 201 c HA -0.081 4.490 4.570 0.002 0.000 0.284 201 c C 2.578 176.653 174.090 -0.025 0.000 1.354 201 c CA 1.448 57.731 56.329 -0.078 0.000 1.787 201 c CB -1.474 40.837 42.510 -0.331 0.000 1.900 201 c HN 0.725 nan 8.230 nan 0.000 0.520 202 M N 0.990 120.581 119.600 -0.014 0.000 2.102 202 M HA 0.123 4.604 4.480 0.002 0.000 0.240 202 M C 2.499 178.795 176.300 -0.006 0.000 1.170 202 M CA 1.813 57.113 55.300 0.000 0.000 1.121 202 M CB -0.671 31.932 32.600 0.005 0.000 1.180 202 M HN 0.177 nan 8.290 nan 0.000 0.436 203 A N 0.842 123.600 122.820 -0.103 0.000 1.984 203 A HA -0.310 4.011 4.320 0.002 0.000 0.224 203 A C 2.160 179.826 177.584 0.137 0.000 1.256 203 A CA 2.353 54.380 52.037 -0.017 0.000 0.679 203 A CB -1.086 17.867 19.000 -0.078 0.000 0.829 203 A HN 0.602 nan 8.150 nan 0.000 0.483 204 R N -1.084 119.482 120.500 0.109 0.000 2.062 204 R HA -0.093 4.249 4.340 0.002 0.000 0.231 204 R C 2.426 178.836 176.300 0.182 0.000 1.136 204 R CA 1.661 57.876 56.100 0.192 0.000 0.948 204 R CB -0.732 29.728 30.300 0.266 0.000 0.845 204 R HN 0.801 nan 8.270 nan 0.000 0.430 205 Q N -0.110 119.688 119.800 -0.004 0.000 2.181 205 Q HA -0.129 4.212 4.340 0.002 0.000 0.205 205 Q C 2.021 177.993 176.000 -0.047 0.000 0.980 205 Q CA 1.594 57.251 55.803 -0.244 0.000 0.862 205 Q CB -0.118 28.367 28.738 -0.420 0.000 0.905 205 Q HN 0.329 nan 8.270 nan 0.000 0.429 206 A N 1.366 124.251 122.820 0.108 0.000 1.841 206 A HA -0.123 4.199 4.320 0.002 0.000 0.214 206 A C 0.825 178.521 177.584 0.187 0.000 1.195 206 A CA 0.657 52.812 52.037 0.196 0.000 0.611 206 A CB -0.316 18.962 19.000 0.463 0.000 0.835 206 A HN 0.216 nan 8.150 nan 0.000 0.443 207 E N 1.025 121.368 120.200 0.238 0.000 2.568 207 E HA 0.197 4.548 4.350 0.002 0.000 0.262 207 E C 0.225 176.926 176.600 0.168 0.000 0.961 207 E CA 0.938 57.463 56.400 0.208 0.000 0.945 207 E CB 0.206 30.031 29.700 0.209 0.000 0.924 207 E HN 0.597 nan 8.360 nan 0.000 0.467 208 S N -0.110 115.671 115.700 0.134 0.000 2.929 208 S HA 0.254 4.726 4.470 0.002 0.000 0.311 208 S C -0.300 174.352 174.600 0.086 0.000 1.213 208 S CA -0.655 57.610 58.200 0.109 0.000 0.908 208 S CB 0.509 63.756 63.200 0.078 0.000 1.287 208 S HN 0.406 nan 8.310 nan 0.000 0.594 209 S N 1.408 117.145 115.700 0.062 0.000 3.716 209 S HA 0.367 4.838 4.470 0.002 0.000 0.254 209 S C -0.296 174.328 174.600 0.041 0.000 1.209 209 S CA -0.303 57.926 58.200 0.048 0.000 1.026 209 S CB -1.109 62.111 63.200 0.033 0.000 1.625 209 S HN 0.538 nan 8.310 nan 0.000 0.500 222 A N 3.489 126.325 122.820 0.026 0.000 2.302 222 A HA 0.623 4.944 4.320 0.002 0.000 0.285 222 A C 0.371 177.972 177.584 0.028 0.000 1.105 222 A CA -0.386 51.667 52.037 0.027 0.000 0.816 222 A CB 0.673 19.681 19.000 0.013 0.000 1.067 222 A HN 0.645 nan 8.150 nan 0.000 0.489 223 M N 2.138 121.760 119.600 0.036 0.000 2.217 223 M HA 0.288 4.769 4.480 0.002 0.000 0.354 223 M C -0.926 175.378 176.300 0.007 0.000 1.225 223 M CA -0.142 55.179 55.300 0.035 0.000 1.137 223 M CB 0.519 33.154 32.600 0.058 0.000 1.576 223 M HN 0.370 nan 8.290 nan 0.000 0.461 224 V N 7.414 127.326 119.914 -0.003 0.000 2.356 224 V HA 0.177 4.298 4.120 0.002 0.000 0.258 224 V C 0.033 176.098 176.094 -0.049 0.000 1.065 224 V CA -0.157 62.128 62.300 -0.026 0.000 0.935 224 V CB -0.106 31.704 31.823 -0.021 0.000 1.061 224 V HN 0.708 nan 8.190 nan 0.000 0.484 225 L N 5.898 127.076 121.223 -0.075 0.000 2.275 225 L HA 0.584 4.926 4.340 0.002 0.000 0.288 225 L C -0.123 176.637 176.870 -0.182 0.000 1.046 225 L CA -0.237 54.532 54.840 -0.119 0.000 0.805 225 L CB 1.695 43.682 42.059 -0.120 0.000 1.193 225 L HN 0.337 nan 8.230 nan 0.000 0.426 226 V N 2.698 122.503 119.914 -0.182 0.000 3.046 226 V HA 0.376 4.498 4.120 0.002 0.000 0.316 226 V C -0.984 174.992 176.094 -0.195 0.000 1.104 226 V CA -0.597 61.593 62.300 -0.183 0.000 1.006 226 V CB 2.598 34.381 31.823 -0.067 0.000 1.058 226 V HN 0.351 nan 8.190 nan 0.000 0.440 227 Y N 3.329 123.662 120.300 0.054 0.000 2.504 227 Y HA 0.211 4.762 4.550 0.002 0.000 0.351 227 Y C 0.795 176.781 175.900 0.143 0.000 0.988 227 Y CA -0.489 57.661 58.100 0.083 0.000 1.239 227 Y CB -0.046 38.460 38.460 0.076 0.000 1.128 227 Y HN 0.651 nan 8.280 nan 0.000 0.525 228 Y N 2.002 122.378 120.300 0.128 0.000 2.173 228 Y HA -0.334 4.217 4.550 0.002 0.000 0.282 228 Y C 1.710 177.640 175.900 0.050 0.000 1.192 228 Y CA 2.079 60.202 58.100 0.039 0.000 1.176 228 Y CB -0.149 38.302 38.460 -0.015 0.000 0.969 228 Y HN 0.605 nan 8.280 nan 0.000 0.519 229 E N -0.691 119.636 120.200 0.213 0.000 2.153 229 E HA -0.157 4.194 4.350 0.002 0.000 0.194 229 E C 2.335 179.007 176.600 0.120 0.000 0.988 229 E CA 1.646 58.100 56.400 0.090 0.000 0.811 229 E CB -0.323 29.412 29.700 0.057 0.000 0.746 229 E HN 0.525 nan 8.360 nan 0.000 0.466 230 S N -0.127 115.692 115.700 0.198 0.000 2.489 230 S HA -0.074 4.397 4.470 0.002 0.000 0.228 230 S C 1.737 176.461 174.600 0.207 0.000 0.995 230 S CA 0.901 59.240 58.200 0.232 0.000 0.934 230 S CB -0.241 63.136 63.200 0.296 0.000 0.771 230 S HN 0.390 nan 8.310 nan 0.000 0.522 231 I N -1.877 118.793 120.570 0.166 0.000 4.323 231 I HA 0.613 4.784 4.170 0.002 0.000 0.328 231 I C 1.925 178.072 176.117 0.050 0.000 1.310 231 I CA -0.029 61.343 61.300 0.119 0.000 1.186 231 I CB -0.581 37.513 38.000 0.156 0.000 1.130 231 I HN 0.097 nan 8.210 nan 0.000 0.411 232 A N -0.233 122.610 122.820 0.038 0.000 2.121 232 A HA 0.076 4.397 4.320 0.002 0.000 0.218 232 A C 0.476 177.945 177.584 -0.191 0.000 1.154 232 A CA 1.253 53.223 52.037 -0.112 0.000 0.679 232 A CB -0.669 18.128 19.000 -0.338 0.000 0.795 232 A HN 0.431 nan 8.150 nan 0.000 0.458 233 Y N -1.312 118.871 120.300 -0.196 0.000 2.499 233 Y HA 0.479 5.029 4.550 0.001 0.000 0.347 233 Y C 0.892 176.545 175.900 -0.412 0.000 0.987 233 Y CA -1.174 56.781 58.100 -0.242 0.000 1.044 233 Y CB 1.669 39.998 38.460 -0.219 0.000 1.245 233 Y HN 0.070 nan 8.280 nan 0.000 0.461 234 S N 1.730 117.374 115.700 -0.094 0.000 2.650 234 S HA 0.323 4.795 4.470 0.002 0.000 0.251 234 S C -0.772 173.483 174.600 -0.575 0.000 1.325 234 S CA 0.029 58.075 58.200 -0.257 0.000 0.967 234 S CB 0.191 63.360 63.200 -0.050 0.000 1.000 234 S HN 0.401 nan 8.310 nan 0.000 0.584 235 F N 0.000 119.977 119.950 0.044 0.000 2.286 235 F HA 0.000 4.528 4.527 0.001 0.000 0.279 235 F CA 0.000 58.013 58.000 0.021 0.000 1.383 235 F CB 0.000 39.013 39.000 0.021 0.000 1.145 235 F HN 0.000 nan 8.300 nan 0.000 0.574