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 1t3h_1_A DATA FIRST_RESID 2 DATA SEQUENCE RYIVALTGGI GSGKSTVANA FADLGINVID ADIIARQVVE PGAPALHAIA DATA SEQUENCE DHFGANXIAA DGTLQRRALR ERIFANPEEK NWLNALLHPL IQQETQHQIQ DATA SEQUENCE QATSPYVLWV VPLLVENSLY KKANRVLVVD VSPETQLKRT XQRDDVTREH DATA SEQUENCE VEQILAAQAT REARLAVADD VIDNNGAPDA IASDVARLHA HYLQLASQFV DATA SEQUENCE SQEKPE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.350 176.300 0.084 0.000 0.893 2 R CA 0.000 56.202 56.100 0.170 0.000 0.921 2 R CB 0.000 30.326 30.300 0.044 0.000 0.687 3 Y N 3.143 123.313 120.300 -0.218 0.000 2.402 3 Y HA 0.469 5.018 4.550 -0.001 0.000 0.333 3 Y C -0.200 175.526 175.900 -0.291 0.000 1.076 3 Y CA -0.117 57.597 58.100 -0.643 0.000 1.299 3 Y CB 0.535 38.549 38.460 -0.742 0.000 1.197 3 Y HN 0.503 nan 8.280 nan 0.000 0.517 4 I N 7.338 127.521 120.570 -0.645 0.000 2.307 4 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 4 I C -0.955 174.891 176.117 -0.451 0.000 1.021 4 I CA -0.743 60.326 61.300 -0.386 0.000 1.224 4 I CB 1.032 38.856 38.000 -0.294 0.000 1.376 4 I HN 0.277 nan 8.210 nan 0.000 0.470 5 V N 6.524 126.272 119.914 -0.276 0.000 2.333 5 V HA 0.491 4.611 4.120 -0.000 0.000 0.274 5 V C 0.583 176.595 176.094 -0.136 0.000 1.028 5 V CA -0.532 61.558 62.300 -0.351 0.000 0.851 5 V CB 1.224 32.701 31.823 -0.577 0.000 1.000 5 V HN 0.809 nan 8.190 nan 0.000 0.456 6 A N 5.710 128.486 122.820 -0.074 0.000 2.331 6 A HA 0.768 5.088 4.320 -0.000 0.000 0.283 6 A C -0.755 176.777 177.584 -0.087 0.000 1.142 6 A CA -0.320 51.714 52.037 -0.005 0.000 0.812 6 A CB 0.779 19.789 19.000 0.017 0.000 1.074 6 A HN 0.773 nan 8.150 nan 0.000 0.497 7 L N 2.188 123.348 121.223 -0.105 0.000 2.329 7 L HA 0.857 5.197 4.340 -0.000 0.000 0.279 7 L C 0.066 176.871 176.870 -0.108 0.000 1.014 7 L CA 0.435 55.227 54.840 -0.080 0.000 0.814 7 L CB 2.129 44.160 42.059 -0.048 0.000 1.257 7 L HN 0.841 nan 8.230 nan 0.000 0.424 8 T N 2.340 116.853 114.554 -0.068 0.000 2.739 8 T HA 0.886 5.236 4.350 -0.000 0.000 0.303 8 T C -1.006 173.672 174.700 -0.036 0.000 1.389 8 T CA -0.087 61.968 62.100 -0.075 0.000 1.001 8 T CB 1.411 70.222 68.868 -0.095 0.000 1.436 8 T HN 1.164 nan 8.240 nan 0.000 0.500 9 G N -0.317 108.461 108.800 -0.036 0.000 2.355 9 G HA2 0.522 4.482 3.960 -0.000 0.000 0.296 9 G HA3 0.522 4.482 3.960 -0.000 0.000 0.296 9 G C -0.131 174.756 174.900 -0.022 0.000 1.507 9 G CA 0.035 45.124 45.100 -0.019 0.000 0.823 9 G HN 0.965 nan 8.290 nan 0.000 0.569 10 G N -0.953 107.837 108.800 -0.017 0.000 2.683 10 G HA2 0.469 4.429 3.960 -0.000 0.000 0.260 10 G HA3 0.469 4.429 3.960 -0.000 0.000 0.260 10 G C 0.453 175.344 174.900 -0.016 0.000 1.238 10 G CA -0.430 44.659 45.100 -0.018 0.000 0.934 10 G HN 1.107 nan 8.290 nan 0.000 0.534 11 I N 0.169 120.728 120.570 -0.018 0.000 2.668 11 I HA 0.323 4.493 4.170 -0.000 0.000 0.285 11 I C 1.377 177.490 176.117 -0.006 0.000 1.168 11 I CA 1.546 62.837 61.300 -0.014 0.000 1.424 11 I CB 0.280 38.268 38.000 -0.019 0.000 1.377 11 I HN 1.012 nan 8.210 nan 0.000 0.560 12 G N 3.941 112.740 108.800 -0.002 0.000 2.143 12 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.249 12 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.249 12 G C 0.770 175.673 174.900 0.005 0.000 0.981 12 G CA 0.563 45.665 45.100 0.004 0.000 0.665 12 G HN 0.910 nan 8.290 nan 0.000 0.528 13 S N -0.416 115.287 115.700 0.004 0.000 2.562 13 S HA 0.410 4.880 4.470 -0.000 0.000 0.221 13 S C 1.987 176.596 174.600 0.015 0.000 0.975 13 S CA 1.155 59.360 58.200 0.009 0.000 0.918 13 S CB 0.196 63.400 63.200 0.007 0.000 0.772 13 S HN 2.331 nan 8.310 nan 0.000 0.531 14 G N 1.671 110.480 108.800 0.015 0.000 2.248 14 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 14 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 14 G C 0.533 175.452 174.900 0.032 0.000 1.082 14 G CA 0.363 45.476 45.100 0.021 0.000 0.863 14 G HN 0.491 nan 8.290 nan 0.000 0.495 15 K N -0.017 120.400 120.400 0.027 0.000 2.032 15 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 15 K C 2.732 179.362 176.600 0.050 0.000 1.048 15 K CA 1.768 58.076 56.287 0.036 0.000 0.927 15 K CB -0.222 32.285 32.500 0.012 0.000 0.712 15 K HN 0.412 nan 8.250 nan 0.000 0.441 16 S N 0.354 116.076 115.700 0.036 0.000 2.370 16 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 16 S C 1.979 176.610 174.600 0.051 0.000 1.033 16 S CA 1.818 60.042 58.200 0.041 0.000 1.011 16 S CB -0.429 62.788 63.200 0.027 0.000 0.852 16 S HN 0.368 nan 8.310 nan 0.000 0.457 17 T N 2.090 116.671 114.554 0.044 0.000 2.746 17 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 17 T C 1.941 176.676 174.700 0.059 0.000 1.039 17 T CA 1.375 63.499 62.100 0.040 0.000 1.142 17 T CB -0.395 68.490 68.868 0.028 0.000 0.866 17 T HN 0.238 nan 8.240 nan 0.000 0.444 18 V N 1.616 121.585 119.914 0.093 0.000 2.379 18 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 18 V C 2.909 179.165 176.094 0.271 0.000 1.044 18 V CA 1.436 63.830 62.300 0.156 0.000 1.036 18 V CB -1.283 30.661 31.823 0.202 0.000 0.664 18 V HN 0.501 nan 8.190 nan 0.000 0.453 19 A N 0.789 123.747 122.820 0.230 0.000 1.908 19 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 19 A C 2.083 179.793 177.584 0.210 0.000 1.181 19 A CA 2.165 54.347 52.037 0.242 0.000 0.627 19 A CB -0.725 18.351 19.000 0.126 0.000 0.818 19 A HN 0.597 nan 8.150 nan 0.000 0.445 20 N N 0.343 119.115 118.700 0.121 0.000 2.223 20 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 20 N C 1.863 177.403 175.510 0.051 0.000 1.016 20 N CA 1.400 54.494 53.050 0.073 0.000 0.863 20 N CB -0.501 38.010 38.487 0.040 0.000 0.983 20 N HN 0.500 nan 8.380 nan 0.000 0.429 21 A N 0.336 123.174 122.820 0.029 0.000 1.933 21 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 21 A C 1.913 179.414 177.584 -0.139 0.000 1.175 21 A CA 0.954 52.939 52.037 -0.087 0.000 0.628 21 A CB -0.698 18.202 19.000 -0.166 0.000 0.814 21 A HN 0.158 nan 8.150 nan 0.000 0.444 22 F N -0.115 119.841 119.950 0.010 0.000 2.234 22 F HA 0.060 4.587 4.527 -0.001 0.000 0.296 22 F C 2.726 178.493 175.800 -0.054 0.000 1.089 22 F CA 0.734 58.737 58.000 0.006 0.000 1.343 22 F CB -0.408 38.660 39.000 0.113 0.000 1.040 22 F HN 0.248 nan 8.300 nan 0.000 0.498 23 A N 0.043 122.955 122.820 0.154 0.000 1.908 23 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 23 A C 1.925 179.512 177.584 0.005 0.000 1.181 23 A CA 2.071 54.146 52.037 0.062 0.000 0.627 23 A CB -0.807 18.226 19.000 0.056 0.000 0.818 23 A HN 0.282 nan 8.150 nan 0.000 0.445 24 D N -0.127 120.262 120.400 -0.017 0.000 2.263 24 D HA -0.071 4.568 4.640 -0.000 0.000 0.208 24 D C 1.499 177.751 176.300 -0.079 0.000 0.971 24 D CA 0.792 54.766 54.000 -0.044 0.000 0.867 24 D CB -0.204 40.564 40.800 -0.053 0.000 0.929 24 D HN 0.466 nan 8.370 nan 0.000 0.492 25 L N -0.542 120.600 121.223 -0.135 0.000 2.591 25 L HA 0.173 4.513 4.340 -0.000 0.000 0.228 25 L C 1.432 178.210 176.870 -0.153 0.000 1.133 25 L CA 0.311 55.002 54.840 -0.249 0.000 0.880 25 L CB 0.111 41.795 42.059 -0.624 0.000 1.033 25 L HN 0.107 nan 8.230 nan 0.000 0.450 26 G N -0.077 108.682 108.800 -0.068 0.000 2.159 26 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.227 26 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.227 26 G C 0.123 175.000 174.900 -0.038 0.000 0.986 26 G CA -0.583 44.502 45.100 -0.026 0.000 0.651 26 G HN 0.088 nan 8.290 nan 0.000 0.523 27 I N 1.361 121.899 120.570 -0.054 0.000 2.396 27 I HA 0.274 4.443 4.170 -0.000 0.000 0.292 27 I C 0.560 176.635 176.117 -0.070 0.000 0.999 27 I CA -1.147 60.076 61.300 -0.127 0.000 1.310 27 I CB 0.698 38.591 38.000 -0.178 0.000 1.404 27 I HN 0.122 nan 8.210 nan 0.000 0.496 28 N N 3.959 122.604 118.700 -0.091 0.000 2.520 28 N HA 0.335 5.075 4.740 -0.000 0.000 0.273 28 N C -0.725 174.767 175.510 -0.030 0.000 1.155 28 N CA -0.297 52.726 53.050 -0.046 0.000 0.967 28 N CB 1.381 39.839 38.487 -0.049 0.000 1.092 28 N HN 0.288 nan 8.380 nan 0.000 0.457 29 V N 3.319 123.236 119.914 0.005 0.000 2.398 29 V HA 0.378 4.498 4.120 -0.000 0.000 0.286 29 V C -0.174 175.949 176.094 0.047 0.000 1.026 29 V CA -0.634 61.685 62.300 0.032 0.000 0.868 29 V CB 1.058 32.910 31.823 0.050 0.000 0.982 29 V HN 0.521 nan 8.190 nan 0.000 0.443 30 I N 4.166 124.787 120.570 0.085 0.000 2.371 30 I HA 0.317 4.487 4.170 -0.000 0.000 0.282 30 I C -0.039 176.200 176.117 0.204 0.000 1.031 30 I CA -0.024 61.348 61.300 0.121 0.000 1.180 30 I CB 1.155 39.212 38.000 0.094 0.000 1.336 30 I HN 0.501 nan 8.210 nan 0.000 0.467 31 D N 4.802 125.276 120.400 0.125 0.000 2.277 31 D HA 0.285 4.924 4.640 -0.000 0.000 0.249 31 D C 1.027 177.390 176.300 0.103 0.000 1.134 31 D CA -0.035 54.019 54.000 0.090 0.000 0.863 31 D CB 2.010 42.838 40.800 0.047 0.000 1.143 31 D HN 0.596 nan 8.370 nan 0.000 0.458 32 A N 4.390 127.248 122.820 0.063 0.000 1.933 32 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 32 A C 1.617 179.220 177.584 0.032 0.000 1.175 32 A CA 1.312 53.386 52.037 0.062 0.000 0.628 32 A CB -0.084 18.869 19.000 -0.079 0.000 0.814 32 A HN 0.620 nan 8.150 nan 0.000 0.444 33 D N -0.225 120.179 120.400 0.007 0.000 2.149 33 D HA -0.078 4.561 4.640 -0.000 0.000 0.201 33 D C 1.728 178.038 176.300 0.016 0.000 0.972 33 D CA 1.015 55.017 54.000 0.003 0.000 0.835 33 D CB -0.304 40.492 40.800 -0.007 0.000 0.966 33 D HN 0.392 nan 8.370 nan 0.000 0.476 34 I N 1.504 122.089 120.570 0.025 0.000 2.226 34 I HA -0.214 3.955 4.170 -0.000 0.000 0.245 34 I C 2.311 178.447 176.117 0.031 0.000 1.100 34 I CA 0.569 61.885 61.300 0.027 0.000 1.374 34 I CB -0.293 37.726 38.000 0.032 0.000 1.057 34 I HN -0.016 nan 8.210 nan 0.000 0.413 35 I N 0.705 121.301 120.570 0.045 0.000 2.151 35 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 35 I C 2.653 178.785 176.117 0.025 0.000 1.080 35 I CA 1.844 63.169 61.300 0.043 0.000 1.339 35 I CB -1.761 36.282 38.000 0.071 0.000 1.039 35 I HN 0.216 nan 8.210 nan 0.000 0.409 36 A N 0.424 123.257 122.820 0.022 0.000 1.972 36 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 36 A C 2.481 180.071 177.584 0.010 0.000 1.169 36 A CA 1.220 53.264 52.037 0.011 0.000 0.635 36 A CB -0.519 18.485 19.000 0.007 0.000 0.810 36 A HN 0.338 nan 8.150 nan 0.000 0.446 37 R N -0.883 119.625 120.500 0.012 0.000 2.119 37 R HA -0.035 4.305 4.340 -0.000 0.000 0.222 37 R C 2.280 178.588 176.300 0.014 0.000 1.088 37 R CA 1.251 57.358 56.100 0.012 0.000 0.984 37 R CB -0.137 30.170 30.300 0.011 0.000 0.884 37 R HN 0.682 nan 8.270 nan 0.000 0.447 38 Q N 0.050 119.858 119.800 0.014 0.000 2.187 38 Q HA -0.063 4.276 4.340 -0.000 0.000 0.199 38 Q C 2.008 178.012 176.000 0.008 0.000 0.957 38 Q CA 1.341 57.151 55.803 0.011 0.000 0.857 38 Q CB 0.188 28.934 28.738 0.013 0.000 0.929 38 Q HN 0.271 nan 8.270 nan 0.000 0.453 39 V N -1.351 118.566 119.914 0.005 0.000 3.241 39 V HA -0.037 4.083 4.120 -0.000 0.000 0.269 39 V C 1.537 177.641 176.094 0.016 0.000 1.151 39 V CA 0.945 63.246 62.300 0.002 0.000 1.158 39 V CB -0.535 31.284 31.823 -0.006 0.000 0.764 39 V HN 0.264 nan 8.190 nan 0.000 0.508 40 V N -0.960 118.967 119.914 0.022 0.000 3.070 40 V HA 0.442 4.562 4.120 -0.000 0.000 0.345 40 V C 0.520 176.634 176.094 0.033 0.000 1.403 40 V CA -0.091 62.231 62.300 0.036 0.000 1.155 40 V CB -0.691 31.157 31.823 0.041 0.000 1.140 40 V HN 0.756 nan 8.190 nan 0.000 0.505 41 E N 0.673 120.887 120.200 0.024 0.000 2.254 41 E HA 0.547 4.897 4.350 -0.000 0.000 0.261 41 E C -2.824 173.788 176.600 0.021 0.000 1.051 41 E CA -2.651 53.761 56.400 0.020 0.000 0.902 41 E CB 0.590 30.298 29.700 0.014 0.000 1.168 41 E HN 0.145 nan 8.360 nan 0.000 0.423 42 P HA -0.054 nan 4.420 nan 0.000 0.257 42 P C 0.462 177.768 177.300 0.010 0.000 1.162 42 P CA 1.962 65.071 63.100 0.015 0.000 0.762 42 P CB 0.301 32.008 31.700 0.011 0.000 0.753 43 G N 2.504 111.310 108.800 0.010 0.000 2.349 43 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.213 43 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.213 43 G C 0.486 175.391 174.900 0.008 0.000 1.044 43 G CA -0.078 45.024 45.100 0.003 0.000 0.633 43 G HN 0.824 nan 8.290 nan 0.000 0.506 44 A N 2.084 124.912 122.820 0.014 0.000 2.561 44 A HA 0.517 4.837 4.320 -0.000 0.000 0.234 44 A C 0.216 177.826 177.584 0.042 0.000 1.055 44 A CA 0.578 52.626 52.037 0.018 0.000 0.756 44 A CB 0.291 19.303 19.000 0.019 0.000 0.986 44 A HN 0.332 nan 8.150 nan 0.000 0.505 45 P HA -0.172 nan 4.420 nan 0.000 0.217 45 P C 1.440 178.806 177.300 0.110 0.000 1.150 45 P CA 1.833 64.983 63.100 0.083 0.000 0.832 45 P CB -0.030 31.703 31.700 0.054 0.000 0.787 46 A N 0.338 123.200 122.820 0.071 0.000 1.986 46 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 46 A C 2.441 180.105 177.584 0.133 0.000 1.171 46 A CA 1.450 53.534 52.037 0.078 0.000 0.640 46 A CB -1.651 17.377 19.000 0.047 0.000 0.811 46 A HN 0.154 nan 8.150 nan 0.000 0.451 47 L N -1.883 119.418 121.223 0.131 0.000 2.017 47 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 47 L C 2.571 179.571 176.870 0.216 0.000 1.073 47 L CA 1.914 56.843 54.840 0.150 0.000 0.745 47 L CB -0.786 41.336 42.059 0.106 0.000 0.894 47 L HN 0.671 nan 8.230 nan 0.000 0.432 48 H N -0.096 119.025 119.070 0.085 0.000 2.280 48 H HA -0.270 4.286 4.556 -0.000 0.000 0.294 48 H C 2.172 177.573 175.328 0.122 0.000 1.064 48 H CA 1.377 57.476 56.048 0.085 0.000 1.208 48 H CB 0.134 29.933 29.762 0.062 0.000 1.365 48 H HN 0.359 nan 8.280 nan 0.000 0.511 49 A N 0.733 123.611 122.820 0.097 0.000 2.093 49 A HA -0.178 4.142 4.320 -0.000 0.000 0.222 49 A C 2.483 180.227 177.584 0.266 0.000 1.162 49 A CA 1.632 53.718 52.037 0.082 0.000 0.655 49 A CB -0.779 18.283 19.000 0.103 0.000 0.805 49 A HN 0.524 nan 8.150 nan 0.000 0.461 50 I N -0.835 119.921 120.570 0.309 0.000 2.233 50 I HA -0.216 3.953 4.170 -0.000 0.000 0.243 50 I C 2.951 179.266 176.117 0.330 0.000 1.093 50 I CA 0.979 62.538 61.300 0.433 0.000 1.380 50 I CB -0.350 37.891 38.000 0.402 0.000 1.067 50 I HN 0.353 nan 8.210 nan 0.000 0.413 51 A N 0.233 123.200 122.820 0.245 0.000 1.972 51 A HA -0.226 4.093 4.320 -0.000 0.000 0.219 51 A C 1.908 179.565 177.584 0.122 0.000 1.169 51 A CA 1.868 54.016 52.037 0.186 0.000 0.635 51 A CB -0.500 18.610 19.000 0.184 0.000 0.810 51 A HN 0.372 nan 8.150 nan 0.000 0.446 52 D N -2.037 118.421 120.400 0.096 0.000 2.183 52 D HA -0.064 4.576 4.640 -0.000 0.000 0.203 52 D C 1.649 177.910 176.300 -0.066 0.000 0.969 52 D CA 1.390 55.398 54.000 0.012 0.000 0.842 52 D CB -0.135 40.642 40.800 -0.039 0.000 0.957 52 D HN 0.687 nan 8.370 nan 0.000 0.484 53 H N -0.616 118.309 119.070 -0.242 0.000 2.284 53 H HA 0.051 4.606 4.556 -0.000 0.000 0.314 53 H C 1.747 176.739 175.328 -0.560 0.000 1.058 53 H CA 1.164 56.835 56.048 -0.627 0.000 1.394 53 H CB -0.218 28.724 29.762 -1.367 0.000 1.431 53 H HN -0.086 nan 8.280 nan 0.000 0.537 54 F N -0.178 119.721 119.950 -0.084 0.000 2.084 54 F HA 0.235 4.762 4.527 -0.000 0.000 0.296 54 F C 1.450 177.210 175.800 -0.065 0.000 1.111 54 F CA 1.392 59.346 58.000 -0.077 0.000 1.224 54 F CB -0.372 38.648 39.000 0.035 0.000 0.991 54 F HN 0.399 nan 8.300 nan 0.000 0.471 55 G N -2.232 106.670 108.800 0.170 0.000 2.340 55 G HA2 0.432 4.392 3.960 -0.000 0.000 0.300 55 G HA3 0.432 4.392 3.960 -0.000 0.000 0.300 55 G C 0.070 175.032 174.900 0.102 0.000 1.488 55 G CA -0.400 44.755 45.100 0.092 0.000 0.878 55 G HN 0.223 nan 8.290 nan 0.000 0.618 56 A N 0.183 123.045 122.820 0.069 0.000 1.930 56 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 56 A C 1.574 179.197 177.584 0.065 0.000 1.175 56 A CA 1.918 53.997 52.037 0.070 0.000 0.627 56 A CB -0.788 18.241 19.000 0.050 0.000 0.815 56 A HN 1.236 nan 8.150 nan 0.000 0.443 60 A N 3.812 126.651 122.820 0.033 0.000 2.409 60 A HA 0.612 4.932 4.320 -0.000 0.000 0.246 60 A C 1.514 179.111 177.584 0.022 0.000 1.099 60 A CA 0.731 52.782 52.037 0.024 0.000 0.789 60 A CB 0.290 19.302 19.000 0.019 0.000 1.053 60 A HN 1.173 nan 8.150 nan 0.000 0.503 61 A N 0.355 123.185 122.820 0.017 0.000 1.940 61 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 61 A C 1.368 178.959 177.584 0.012 0.000 1.176 61 A CA 2.122 54.167 52.037 0.014 0.000 0.631 61 A CB -0.773 18.234 19.000 0.011 0.000 0.814 61 A HN 0.925 nan 8.150 nan 0.000 0.446 62 D N -1.937 118.471 120.400 0.012 0.000 2.338 62 D HA 0.274 4.914 4.640 -0.000 0.000 0.239 62 D C 1.187 177.494 176.300 0.011 0.000 1.095 62 D CA 0.927 54.933 54.000 0.010 0.000 0.888 62 D CB -0.759 40.046 40.800 0.009 0.000 0.899 62 D HN 0.768 nan 8.370 nan 0.000 0.525 63 G N 0.129 108.938 108.800 0.015 0.000 2.284 63 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.261 63 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.261 63 G C 0.670 175.584 174.900 0.024 0.000 0.997 63 G CA 0.844 45.955 45.100 0.018 0.000 0.621 63 G HN 0.837 nan 8.290 nan 0.000 0.534 64 T N -0.964 113.603 114.554 0.021 0.000 2.766 64 T HA 0.590 4.940 4.350 -0.000 0.000 0.295 64 T C 0.476 175.193 174.700 0.029 0.000 1.024 64 T CA 0.134 62.247 62.100 0.022 0.000 1.018 64 T CB 1.920 70.799 68.868 0.017 0.000 1.002 64 T HN 1.071 nan 8.240 nan 0.000 0.532 65 L N 0.960 122.201 121.223 0.029 0.000 2.357 65 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 65 L C 0.546 177.429 176.870 0.022 0.000 1.080 65 L CA -0.088 54.773 54.840 0.033 0.000 0.803 65 L CB 1.128 43.209 42.059 0.037 0.000 1.174 65 L HN 0.753 nan 8.230 nan 0.000 0.443 66 Q N 4.260 124.072 119.800 0.020 0.000 3.122 66 Q HA 0.176 4.516 4.340 -0.000 0.000 0.360 66 Q C 0.911 176.911 176.000 0.000 0.000 1.300 66 Q CA -0.153 55.656 55.803 0.010 0.000 0.982 66 Q CB 0.061 28.805 28.738 0.010 0.000 1.534 66 Q HN 0.624 nan 8.270 nan 0.000 0.474 67 R N 0.939 121.441 120.500 0.003 0.000 2.168 67 R HA -0.270 4.070 4.340 -0.000 0.000 0.242 67 R C 2.029 178.322 176.300 -0.012 0.000 1.123 67 R CA 2.423 58.521 56.100 -0.003 0.000 0.928 67 R CB -0.289 30.012 30.300 0.002 0.000 0.873 67 R HN 0.362 nan 8.270 nan 0.000 0.434 68 R N 0.390 120.886 120.500 -0.007 0.000 2.280 68 R HA 0.072 4.412 4.340 -0.000 0.000 0.207 68 R C 1.712 178.007 176.300 -0.008 0.000 1.043 68 R CA 1.464 57.559 56.100 -0.008 0.000 1.006 68 R CB -0.346 29.952 30.300 -0.003 0.000 0.885 68 R HN 0.228 nan 8.270 nan 0.000 0.467 69 A N 0.958 123.771 122.820 -0.011 0.000 1.943 69 A HA 0.139 4.459 4.320 -0.000 0.000 0.213 69 A C 1.957 179.522 177.584 -0.032 0.000 1.181 69 A CA 0.665 52.694 52.037 -0.012 0.000 0.653 69 A CB -0.362 18.633 19.000 -0.007 0.000 0.833 69 A HN 0.293 nan 8.150 nan 0.000 0.451 70 L N 0.192 121.383 121.223 -0.053 0.000 2.056 70 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 70 L C 2.296 179.103 176.870 -0.105 0.000 1.078 70 L CA 2.182 56.951 54.840 -0.118 0.000 0.749 70 L CB -0.700 41.281 42.059 -0.130 0.000 0.901 70 L HN 0.408 nan 8.230 nan 0.000 0.433 71 R N -0.066 120.400 120.500 -0.055 0.000 2.211 71 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 71 R C 1.806 178.117 176.300 0.018 0.000 1.144 71 R CA 1.781 57.864 56.100 -0.029 0.000 0.992 71 R CB -0.166 30.117 30.300 -0.029 0.000 0.869 71 R HN 0.651 nan 8.270 nan 0.000 0.462 72 E N 0.014 120.225 120.200 0.018 0.000 2.011 72 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 72 E C 2.062 178.701 176.600 0.064 0.000 0.979 72 E CA 0.565 57.001 56.400 0.061 0.000 0.822 72 E CB -0.441 29.280 29.700 0.036 0.000 0.782 72 E HN 0.265 nan 8.360 nan 0.000 0.459 73 R N 0.940 121.444 120.500 0.007 0.000 2.185 73 R HA -0.207 4.132 4.340 -0.000 0.000 0.247 73 R C 2.247 178.553 176.300 0.011 0.000 1.159 73 R CA 1.088 57.185 56.100 -0.004 0.000 0.988 73 R CB -0.242 30.035 30.300 -0.039 0.000 0.871 73 R HN 0.161 nan 8.270 nan 0.000 0.458 74 I N -0.131 120.438 120.570 -0.002 0.000 2.353 74 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 74 I C 1.509 177.734 176.117 0.179 0.000 1.119 74 I CA 1.069 62.401 61.300 0.053 0.000 1.417 74 I CB -0.239 37.765 38.000 0.007 0.000 1.078 74 I HN 0.150 nan 8.210 nan 0.000 0.421 75 F N 0.734 120.684 119.950 0.000 0.000 2.811 75 F HA 0.290 4.817 4.527 -0.000 0.000 0.301 75 F C 2.014 177.823 175.800 0.016 0.000 1.151 75 F CA 0.449 58.457 58.000 0.014 0.000 1.412 75 F CB -0.494 38.511 39.000 0.008 0.000 1.113 75 F HN 0.111 nan 8.300 nan 0.000 0.579 76 A N -0.472 122.362 122.820 0.025 0.000 2.095 76 A HA 0.153 4.473 4.320 -0.000 0.000 0.212 76 A C 0.552 178.110 177.584 -0.043 0.000 1.162 76 A CA 0.397 52.403 52.037 -0.052 0.000 0.753 76 A CB -0.124 18.874 19.000 -0.005 0.000 0.840 76 A HN 0.310 nan 8.150 nan 0.000 0.468 77 N N -0.509 118.199 118.700 0.015 0.000 2.673 77 N HA 0.190 4.930 4.740 -0.000 0.000 0.265 77 N C -2.733 172.832 175.510 0.091 0.000 1.709 77 N CA -0.821 52.253 53.050 0.041 0.000 0.792 77 N CB 0.746 39.275 38.487 0.070 0.000 1.286 77 N HN -0.018 nan 8.380 nan 0.000 0.506 78 P HA -0.162 nan 4.420 nan 0.000 0.231 78 P C 1.109 178.491 177.300 0.137 0.000 1.154 78 P CA 1.173 64.356 63.100 0.137 0.000 0.762 78 P CB 0.250 32.020 31.700 0.117 0.000 0.790 79 E N -0.352 119.920 120.200 0.120 0.000 2.371 79 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 79 E C 1.451 178.159 176.600 0.179 0.000 1.012 79 E CA 0.913 57.386 56.400 0.122 0.000 0.860 79 E CB -0.815 28.936 29.700 0.085 0.000 0.811 79 E HN 0.244 nan 8.360 nan 0.000 0.502 80 E N 0.725 121.068 120.200 0.237 0.000 2.318 80 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 80 E C 1.610 178.466 176.600 0.427 0.000 0.998 80 E CA 0.194 56.814 56.400 0.367 0.000 0.859 80 E CB 0.004 29.994 29.700 0.484 0.000 0.812 80 E HN 0.257 nan 8.360 nan 0.000 0.492 81 K N 1.407 121.990 120.400 0.305 0.000 2.113 81 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 81 K C 1.655 178.378 176.600 0.204 0.000 1.047 81 K CA 1.331 57.767 56.287 0.248 0.000 0.928 81 K CB 0.069 32.681 32.500 0.186 0.000 0.716 81 K HN 0.025 nan 8.250 nan 0.000 0.446 82 N N -0.113 118.696 118.700 0.183 0.000 2.188 82 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 82 N C 1.415 176.986 175.510 0.103 0.000 1.018 82 N CA 1.266 54.386 53.050 0.116 0.000 0.858 82 N CB -0.361 38.186 38.487 0.100 0.000 0.989 82 N HN 0.395 nan 8.380 nan 0.000 0.426 83 W N 1.953 123.271 121.300 0.031 0.000 2.378 83 W HA -0.051 4.609 4.660 -0.000 0.000 0.313 83 W C 1.818 178.312 176.519 -0.042 0.000 1.197 83 W CA 0.534 57.849 57.345 -0.050 0.000 1.304 83 W CB -0.575 28.812 29.460 -0.122 0.000 1.148 83 W HN -0.030 nan 8.180 nan 0.000 0.494 84 L N 2.077 123.444 121.223 0.241 0.000 2.651 84 L HA -0.163 4.177 4.340 -0.000 0.000 0.236 84 L C 1.065 177.859 176.870 -0.127 0.000 1.173 84 L CA 1.852 56.753 54.840 0.103 0.000 0.843 84 L CB -1.207 41.136 42.059 0.474 0.000 0.964 84 L HN 0.049 nan 8.230 nan 0.000 0.454 85 N N -1.084 117.514 118.700 -0.170 0.000 2.508 85 N HA 0.159 4.899 4.740 -0.000 0.000 0.186 85 N C 1.774 177.173 175.510 -0.184 0.000 1.034 85 N CA 0.993 53.975 53.050 -0.114 0.000 0.885 85 N CB -0.222 38.241 38.487 -0.040 0.000 1.135 85 N HN 0.290 nan 8.380 nan 0.000 0.435 86 A N 0.392 123.024 122.820 -0.314 0.000 2.131 86 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 86 A C 1.966 179.345 177.584 -0.342 0.000 1.158 86 A CA 1.002 52.853 52.037 -0.311 0.000 0.665 86 A CB -0.475 18.316 19.000 -0.348 0.000 0.795 86 A HN 0.299 nan 8.150 nan 0.000 0.460 87 L N -0.941 119.976 121.223 -0.511 0.000 2.121 87 L HA 0.128 4.467 4.340 -0.000 0.000 0.200 87 L C 2.176 178.927 176.870 -0.198 0.000 1.077 87 L CA 1.433 56.013 54.840 -0.432 0.000 0.766 87 L CB -0.395 41.261 42.059 -0.671 0.000 0.931 87 L HN 0.322 nan 8.230 nan 0.000 0.452 88 L N -0.641 120.491 121.223 -0.152 0.000 2.156 88 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 88 L C 2.686 179.537 176.870 -0.032 0.000 1.095 88 L CA 1.095 55.897 54.840 -0.064 0.000 0.770 88 L CB -1.109 40.929 42.059 -0.035 0.000 0.914 88 L HN 0.502 nan 8.230 nan 0.000 0.439 89 H N 1.811 120.822 119.070 -0.098 0.000 2.265 89 H HA -0.160 4.396 4.556 -0.000 0.000 0.293 89 H C -0.616 174.679 175.328 -0.054 0.000 1.089 89 H CA 2.502 58.509 56.048 -0.067 0.000 1.244 89 H CB -1.104 28.611 29.762 -0.079 0.000 1.355 89 H HN 0.171 nan 8.280 nan 0.000 0.485 90 P HA -0.100 nan 4.420 nan 0.000 0.219 90 P C 2.089 179.353 177.300 -0.059 0.000 1.150 90 P CA 0.992 64.109 63.100 0.028 0.000 0.814 90 P CB -0.128 31.604 31.700 0.053 0.000 0.787 91 L N -0.819 120.369 121.223 -0.058 0.000 2.056 91 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 91 L C 2.705 179.533 176.870 -0.070 0.000 1.078 91 L CA 1.027 55.833 54.840 -0.057 0.000 0.749 91 L CB -0.769 41.264 42.059 -0.043 0.000 0.901 91 L HN -0.124 nan 8.230 nan 0.000 0.433 92 I N -0.122 120.393 120.570 -0.092 0.000 2.226 92 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 92 I C 2.545 178.602 176.117 -0.100 0.000 1.100 92 I CA 1.548 62.798 61.300 -0.083 0.000 1.374 92 I CB -1.019 36.920 38.000 -0.103 0.000 1.057 92 I HN 0.427 nan 8.210 nan 0.000 0.413 93 Q N 0.370 120.064 119.800 -0.176 0.000 2.061 93 Q HA -0.273 4.066 4.340 -0.000 0.000 0.204 93 Q C 2.351 178.289 176.000 -0.103 0.000 0.984 93 Q CA 1.993 57.698 55.803 -0.164 0.000 0.846 93 Q CB -0.052 28.561 28.738 -0.208 0.000 0.902 93 Q HN 0.503 nan 8.270 nan 0.000 0.421 94 Q N -0.207 119.546 119.800 -0.077 0.000 2.046 94 Q HA -0.228 4.112 4.340 -0.000 0.000 0.200 94 Q C 1.829 177.814 176.000 -0.024 0.000 0.975 94 Q CA 1.561 57.335 55.803 -0.048 0.000 0.836 94 Q CB 0.030 28.740 28.738 -0.046 0.000 0.896 94 Q HN 0.224 nan 8.270 nan 0.000 0.428 95 E N -0.214 119.967 120.200 -0.032 0.000 2.110 95 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 95 E C 1.759 178.374 176.600 0.024 0.000 0.988 95 E CA 1.927 58.328 56.400 0.001 0.000 0.804 95 E CB -0.263 29.429 29.700 -0.014 0.000 0.745 95 E HN 0.336 nan 8.360 nan 0.000 0.458 96 T N 1.080 115.614 114.554 -0.034 0.000 2.708 96 T HA -0.215 4.135 4.350 -0.000 0.000 0.266 96 T C 1.708 176.309 174.700 -0.166 0.000 1.037 96 T CA 1.737 63.777 62.100 -0.101 0.000 1.146 96 T CB -0.334 68.445 68.868 -0.149 0.000 0.865 96 T HN 0.502 nan 8.240 nan 0.000 0.435 97 Q N 0.255 119.967 119.800 -0.146 0.000 2.369 97 Q HA -0.119 4.220 4.340 -0.000 0.000 0.206 97 Q C 2.080 178.033 176.000 -0.078 0.000 0.963 97 Q CA 1.038 56.749 55.803 -0.153 0.000 0.894 97 Q CB -0.511 28.146 28.738 -0.136 0.000 0.965 97 Q HN 0.641 nan 8.270 nan 0.000 0.475 98 H N 1.107 120.115 119.070 -0.102 0.000 2.395 98 H HA -0.003 4.553 4.556 -0.000 0.000 0.299 98 H C 1.398 176.685 175.328 -0.069 0.000 1.070 98 H CA 1.558 57.563 56.048 -0.072 0.000 1.356 98 H CB 0.352 30.081 29.762 -0.054 0.000 1.401 98 H HN 0.433 nan 8.280 nan 0.000 0.524 99 Q N -0.257 119.494 119.800 -0.082 0.000 2.389 99 Q HA 0.002 4.342 4.340 -0.000 0.000 0.204 99 Q C 2.203 178.112 176.000 -0.151 0.000 0.944 99 Q CA 0.068 55.798 55.803 -0.121 0.000 0.908 99 Q CB 0.587 29.314 28.738 -0.017 0.000 1.002 99 Q HN 0.434 nan 8.270 nan 0.000 0.493 100 I N 0.690 121.156 120.570 -0.173 0.000 2.277 100 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 100 I C 2.050 178.080 176.117 -0.144 0.000 1.094 100 I CA 1.437 62.632 61.300 -0.175 0.000 1.393 100 I CB -0.929 36.933 38.000 -0.230 0.000 1.078 100 I HN 0.268 nan 8.210 nan 0.000 0.417 101 Q N 0.180 119.884 119.800 -0.161 0.000 2.291 101 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 101 Q C 1.923 177.827 176.000 -0.159 0.000 0.976 101 Q CA 1.018 56.736 55.803 -0.143 0.000 0.875 101 Q CB 0.042 28.690 28.738 -0.150 0.000 0.927 101 Q HN 0.513 nan 8.270 nan 0.000 0.450 102 Q N -0.653 119.018 119.800 -0.215 0.000 2.424 102 Q HA 0.168 4.508 4.340 -0.000 0.000 0.204 102 Q C 0.199 176.134 176.000 -0.108 0.000 0.933 102 Q CA 0.201 55.892 55.803 -0.186 0.000 0.929 102 Q CB 0.382 28.966 28.738 -0.257 0.000 1.037 102 Q HN 0.209 nan 8.270 nan 0.000 0.511 103 A N 1.221 123.984 122.820 -0.095 0.000 2.425 103 A HA 0.221 4.541 4.320 -0.000 0.000 0.249 103 A C 1.190 178.747 177.584 -0.045 0.000 1.084 103 A CA 0.404 52.402 52.037 -0.065 0.000 0.781 103 A CB 0.292 19.251 19.000 -0.068 0.000 1.019 103 A HN 0.302 nan 8.150 nan 0.000 0.490 104 T N -0.951 113.582 114.554 -0.035 0.000 3.001 104 T HA 0.155 4.505 4.350 -0.000 0.000 0.251 104 T C 0.886 175.579 174.700 -0.012 0.000 1.040 104 T CA 0.501 62.590 62.100 -0.019 0.000 0.985 104 T CB -0.629 68.230 68.868 -0.014 0.000 1.011 104 T HN 0.954 nan 8.240 nan 0.000 0.509 105 S N 2.268 117.948 115.700 -0.035 0.000 2.584 105 S HA 0.273 4.742 4.470 -0.000 0.000 0.270 105 S C -1.659 172.928 174.600 -0.022 0.000 1.346 105 S CA -0.956 57.213 58.200 -0.051 0.000 1.018 105 S CB 0.657 63.777 63.200 -0.133 0.000 0.899 105 S HN -0.001 nan 8.310 nan 0.000 0.542 106 P HA 0.025 nan 4.420 nan 0.000 0.216 106 P C -0.264 177.164 177.300 0.212 0.000 1.150 106 P CA 1.334 64.511 63.100 0.129 0.000 0.837 106 P CB -0.161 31.659 31.700 0.199 0.000 0.786 107 Y N -3.674 116.674 120.300 0.079 0.000 2.597 107 Y HA 0.588 5.138 4.550 0.000 0.000 0.340 107 Y C -0.895 175.021 175.900 0.026 0.000 1.097 107 Y CA -2.286 55.849 58.100 0.058 0.000 1.037 107 Y CB 0.692 39.207 38.460 0.093 0.000 1.305 107 Y HN -0.266 nan 8.280 nan 0.000 0.463 108 V N 0.940 120.884 119.914 0.049 0.000 2.769 108 V HA 0.740 4.860 4.120 -0.000 0.000 0.312 108 V C -1.202 174.912 176.094 0.033 0.000 1.058 108 V CA -1.010 61.263 62.300 -0.044 0.000 0.952 108 V CB 1.690 33.480 31.823 -0.055 0.000 1.019 108 V HN 0.888 nan 8.190 nan 0.000 0.445 109 L N 4.301 125.521 121.223 -0.004 0.000 2.276 109 L HA 0.582 4.921 4.340 -0.000 0.000 0.286 109 L C -1.106 175.826 176.870 0.103 0.000 1.024 109 L CA -0.317 54.521 54.840 -0.003 0.000 0.826 109 L CB 1.054 43.062 42.059 -0.084 0.000 1.211 109 L HN 0.942 nan 8.230 nan 0.000 0.422 110 W N 7.024 128.259 121.300 -0.108 0.000 2.288 110 W HA 0.487 5.147 4.660 -0.000 0.000 0.325 110 W C -1.024 175.454 176.519 -0.068 0.000 1.019 110 W CA -1.142 56.153 57.345 -0.084 0.000 1.403 110 W CB 0.914 30.317 29.460 -0.095 0.000 1.226 110 W HN 0.248 nan 8.180 nan 0.000 0.391 111 V N 7.907 127.804 119.914 -0.028 0.000 2.387 111 V HA 0.133 4.253 4.120 -0.000 0.000 0.260 111 V C -0.063 175.838 176.094 -0.322 0.000 1.054 111 V CA -0.418 61.795 62.300 -0.145 0.000 0.967 111 V CB 0.374 32.171 31.823 -0.043 0.000 1.036 111 V HN 0.220 nan 8.190 nan 0.000 0.481 112 V N 8.060 127.710 119.914 -0.440 0.000 2.327 112 V HA 0.241 4.360 4.120 -0.000 0.000 0.272 112 V C -1.607 174.320 176.094 -0.278 0.000 1.019 112 V CA -1.257 60.746 62.300 -0.496 0.000 0.814 112 V CB 1.402 32.705 31.823 -0.867 0.000 1.040 112 V HN 0.616 nan 8.190 nan 0.000 0.440 113 P HA -0.115 nan 4.420 nan 0.000 0.216 113 P C 1.074 178.312 177.300 -0.105 0.000 1.150 113 P CA 1.362 64.394 63.100 -0.113 0.000 0.843 113 P CB 0.239 31.889 31.700 -0.083 0.000 0.787 114 L N -1.619 119.532 121.223 -0.121 0.000 2.783 114 L HA 0.127 4.467 4.340 -0.000 0.000 0.236 114 L C 1.764 178.575 176.870 -0.099 0.000 1.225 114 L CA -0.324 54.463 54.840 -0.089 0.000 1.026 114 L CB -0.541 41.475 42.059 -0.071 0.000 1.314 114 L HN -0.045 nan 8.230 nan 0.000 0.489 115 L N -0.031 121.111 121.223 -0.134 0.000 1.997 115 L HA -0.246 4.094 4.340 -0.000 0.000 0.216 115 L C 2.307 179.216 176.870 0.065 0.000 1.074 115 L CA 2.030 56.802 54.840 -0.112 0.000 0.763 115 L CB -0.194 41.797 42.059 -0.113 0.000 0.890 115 L HN 0.089 nan 8.230 nan 0.000 0.434 116 V N -0.687 119.287 119.914 0.100 0.000 2.323 116 V HA -0.241 3.878 4.120 -0.000 0.000 0.244 116 V C 2.477 178.656 176.094 0.142 0.000 1.041 116 V CA 1.810 64.228 62.300 0.197 0.000 1.025 116 V CB -0.606 31.258 31.823 0.067 0.000 0.656 116 V HN 0.447 nan 8.190 nan 0.000 0.451 117 E N 0.896 121.125 120.200 0.049 0.000 2.085 117 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 117 E C 1.603 178.209 176.600 0.010 0.000 0.994 117 E CA 1.484 57.898 56.400 0.024 0.000 0.801 117 E CB -0.260 29.439 29.700 -0.001 0.000 0.743 117 E HN 0.525 nan 8.360 nan 0.000 0.453 118 N N -0.271 118.419 118.700 -0.017 0.000 2.268 118 N HA 0.093 4.833 4.740 -0.000 0.000 0.204 118 N C -0.596 174.852 175.510 -0.104 0.000 1.124 118 N CA 0.208 53.234 53.050 -0.039 0.000 0.838 118 N CB 0.890 39.359 38.487 -0.030 0.000 0.994 118 N HN -0.122 nan 8.380 nan 0.000 0.489 119 S N 0.232 115.840 115.700 -0.152 0.000 3.533 119 S HA -0.157 4.313 4.470 -0.000 0.000 0.347 119 S C 1.075 175.271 174.600 -0.674 0.000 1.101 119 S CA 0.183 58.055 58.200 -0.546 0.000 1.009 119 S CB -1.775 61.196 63.200 -0.382 0.000 0.916 119 S HN 0.437 nan 8.310 nan 0.000 0.496 120 L N -0.121 120.889 121.223 -0.355 0.000 2.622 120 L HA -0.074 4.266 4.340 -0.000 0.000 0.233 120 L C 2.026 178.815 176.870 -0.136 0.000 1.156 120 L CA 1.049 55.773 54.840 -0.193 0.000 0.866 120 L CB -0.514 41.442 42.059 -0.172 0.000 0.980 120 L HN 0.760 nan 8.230 nan 0.000 0.448 121 Y N -1.352 118.939 120.300 -0.015 0.000 2.497 121 Y HA -0.072 4.478 4.550 0.000 0.000 0.292 121 Y C 2.051 177.969 175.900 0.031 0.000 1.137 121 Y CA 0.147 58.244 58.100 -0.004 0.000 1.285 121 Y CB -0.870 37.570 38.460 -0.034 0.000 0.991 121 Y HN -0.026 nan 8.280 nan 0.000 0.556 122 K N 0.562 120.819 120.400 -0.238 0.000 2.515 122 K HA -0.029 4.291 4.320 -0.000 0.000 0.196 122 K C 0.976 177.573 176.600 -0.005 0.000 1.038 122 K CA 0.670 56.904 56.287 -0.089 0.000 0.967 122 K CB 0.068 32.458 32.500 -0.184 0.000 0.780 122 K HN 0.202 nan 8.250 nan 0.000 0.483 123 K N -0.411 120.022 120.400 0.054 0.000 2.387 123 K HA 0.225 4.545 4.320 -0.000 0.000 0.203 123 K C 0.018 176.658 176.600 0.067 0.000 1.030 123 K CA -0.004 56.321 56.287 0.062 0.000 1.099 123 K CB 1.303 33.865 32.500 0.104 0.000 0.863 123 K HN 0.004 nan 8.250 nan 0.000 0.529 124 A N 0.735 123.615 122.820 0.100 0.000 2.311 124 A HA 0.474 4.794 4.320 -0.000 0.000 0.334 124 A C 0.315 177.823 177.584 -0.126 0.000 1.139 124 A CA -0.548 51.502 52.037 0.022 0.000 0.830 124 A CB 0.631 19.690 19.000 0.098 0.000 1.234 124 A HN 0.171 nan 8.150 nan 0.000 0.483 125 N N -0.983 117.512 118.700 -0.341 0.000 2.415 125 N HA 0.176 4.916 4.740 -0.000 0.000 0.174 125 N C 0.233 175.516 175.510 -0.378 0.000 1.048 125 N CA 0.368 53.133 53.050 -0.474 0.000 0.895 125 N CB 0.316 38.136 38.487 -1.112 0.000 1.036 125 N HN 0.560 nan 8.380 nan 0.000 0.449 126 R N 0.315 120.586 120.500 -0.381 0.000 2.626 126 R HA 0.458 4.798 4.340 -0.000 0.000 0.274 126 R C -2.182 174.013 176.300 -0.174 0.000 1.031 126 R CA -0.507 55.451 56.100 -0.237 0.000 0.898 126 R CB 1.533 31.644 30.300 -0.315 0.000 1.222 126 R HN -0.241 nan 8.270 nan 0.000 0.455 127 V N 5.299 125.164 119.914 -0.081 0.000 2.376 127 V HA 0.454 4.573 4.120 -0.000 0.000 0.287 127 V C -1.025 175.063 176.094 -0.011 0.000 1.015 127 V CA -0.812 61.459 62.300 -0.049 0.000 0.834 127 V CB 1.313 33.118 31.823 -0.030 0.000 1.001 127 V HN 0.640 nan 8.190 nan 0.000 0.428 128 L N 7.249 128.469 121.223 -0.006 0.000 2.282 128 L HA 0.726 5.066 4.340 -0.000 0.000 0.288 128 L C -0.495 176.400 176.870 0.042 0.000 1.033 128 L CA 0.086 54.969 54.840 0.072 0.000 0.807 128 L CB 1.682 43.824 42.059 0.140 0.000 1.209 128 L HN 0.398 nan 8.230 nan 0.000 0.423 129 V N 5.880 125.823 119.914 0.048 0.000 2.417 129 V HA 0.393 4.512 4.120 -0.000 0.000 0.291 129 V C -0.331 175.792 176.094 0.049 0.000 1.024 129 V CA -0.758 61.558 62.300 0.027 0.000 0.861 129 V CB 1.844 33.669 31.823 0.003 0.000 0.985 129 V HN 0.608 nan 8.190 nan 0.000 0.436 130 V N 4.797 124.739 119.914 0.046 0.000 2.385 130 V HA 0.463 4.583 4.120 -0.000 0.000 0.269 130 V C -0.434 175.678 176.094 0.029 0.000 1.043 130 V CA 0.102 62.435 62.300 0.054 0.000 0.906 130 V CB 1.309 33.169 31.823 0.062 0.000 0.995 130 V HN 1.026 nan 8.190 nan 0.000 0.467 131 D N 4.763 125.180 120.400 0.028 0.000 2.256 131 D HA 0.689 5.329 4.640 -0.000 0.000 0.246 131 D C -0.569 175.739 176.300 0.013 0.000 1.042 131 D CA -0.173 53.836 54.000 0.015 0.000 0.841 131 D CB 2.108 42.916 40.800 0.012 0.000 1.223 131 D HN 0.674 nan 8.370 nan 0.000 0.470 132 V N 0.455 120.374 119.914 0.008 0.000 3.159 132 V HA 0.723 4.842 4.120 -0.000 0.000 0.308 132 V C -0.050 176.045 176.094 0.003 0.000 1.190 132 V CA -0.936 61.368 62.300 0.006 0.000 1.037 132 V CB 1.098 32.925 31.823 0.007 0.000 1.060 132 V HN 0.671 nan 8.190 nan 0.000 0.437 133 S N 0.693 116.395 115.700 0.003 0.000 2.585 133 S HA 0.398 4.868 4.470 -0.000 0.000 0.273 133 S C -1.790 172.810 174.600 0.000 0.000 1.339 133 S CA -0.381 57.820 58.200 0.001 0.000 1.028 133 S CB 0.815 64.016 63.200 0.002 0.000 0.906 133 S HN 0.717 nan 8.310 nan 0.000 0.528 134 P HA -0.078 nan 4.420 nan 0.000 0.218 134 P C 1.461 178.761 177.300 0.000 0.000 1.149 134 P CA 1.076 64.175 63.100 -0.002 0.000 0.817 134 P CB 0.078 31.776 31.700 -0.003 0.000 0.785 135 E N -0.312 119.889 120.200 0.001 0.000 2.023 135 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 135 E C 1.796 178.398 176.600 0.004 0.000 1.003 135 E CA 2.258 58.660 56.400 0.003 0.000 0.809 135 E CB -1.416 28.286 29.700 0.003 0.000 0.755 135 E HN 0.067 nan 8.360 nan 0.000 0.449 136 T N 0.999 115.555 114.554 0.004 0.000 2.699 136 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 136 T C 1.840 176.543 174.700 0.005 0.000 1.036 136 T CA 1.655 63.758 62.100 0.005 0.000 1.147 136 T CB -0.296 68.575 68.868 0.005 0.000 0.862 136 T HN 0.296 nan 8.240 nan 0.000 0.446 137 Q N 0.282 120.084 119.800 0.004 0.000 2.061 137 Q HA -0.071 4.269 4.340 -0.000 0.000 0.204 137 Q C 2.426 178.429 176.000 0.006 0.000 0.984 137 Q CA 1.284 57.088 55.803 0.003 0.000 0.846 137 Q CB -0.447 28.290 28.738 -0.001 0.000 0.902 137 Q HN 0.502 nan 8.270 nan 0.000 0.421 138 L N 0.521 121.747 121.223 0.006 0.000 1.976 138 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 138 L C 2.418 179.297 176.870 0.014 0.000 1.071 138 L CA 1.355 56.202 54.840 0.011 0.000 0.746 138 L CB -0.533 41.532 42.059 0.010 0.000 0.890 138 L HN 0.133 nan 8.230 nan 0.000 0.432 139 K N 0.120 120.526 120.400 0.011 0.000 2.001 139 K HA -0.260 4.060 4.320 -0.000 0.000 0.223 139 K C 2.228 178.834 176.600 0.011 0.000 1.055 139 K CA 2.010 58.303 56.287 0.010 0.000 0.965 139 K CB -0.289 32.215 32.500 0.008 0.000 0.730 139 K HN 0.212 nan 8.250 nan 0.000 0.449 140 R N 0.386 120.892 120.500 0.010 0.000 2.127 140 R HA -0.055 4.285 4.340 -0.000 0.000 0.238 140 R C 1.068 177.377 176.300 0.014 0.000 1.134 140 R CA 0.957 57.063 56.100 0.010 0.000 0.975 140 R CB -0.373 29.932 30.300 0.009 0.000 0.865 140 R HN 0.274 nan 8.270 nan 0.000 0.447 144 R N 0.284 120.790 120.500 0.009 0.000 2.280 144 R HA -0.011 4.328 4.340 -0.000 0.000 0.207 144 R C 0.064 176.369 176.300 0.008 0.000 1.043 144 R CA 1.696 57.801 56.100 0.008 0.000 1.006 144 R CB 0.397 30.703 30.300 0.010 0.000 0.885 144 R HN 0.257 nan 8.270 nan 0.000 0.467 145 D N -0.824 119.582 120.400 0.011 0.000 2.510 145 D HA -0.031 4.608 4.640 -0.000 0.000 0.234 145 D C -0.727 175.568 176.300 -0.008 0.000 1.178 145 D CA 0.003 54.008 54.000 0.008 0.000 0.816 145 D CB 0.429 41.246 40.800 0.029 0.000 1.143 145 D HN 0.064 nan 8.370 nan 0.000 0.526 146 D N 1.455 121.851 120.400 -0.007 0.000 3.082 146 D HA -0.169 4.471 4.640 -0.000 0.000 0.234 146 D C -0.550 175.724 176.300 -0.044 0.000 1.159 146 D CA 0.490 54.478 54.000 -0.019 0.000 0.875 146 D CB -0.955 39.831 40.800 -0.023 0.000 0.946 146 D HN 0.146 nan 8.370 nan 0.000 0.411 147 V N -1.002 118.894 119.914 -0.030 0.000 3.160 147 V HA 0.832 4.952 4.120 -0.000 0.000 0.310 147 V C 0.633 176.725 176.094 -0.002 0.000 1.181 147 V CA -0.322 61.939 62.300 -0.065 0.000 1.047 147 V CB 1.684 33.475 31.823 -0.053 0.000 1.068 147 V HN 0.319 nan 8.190 nan 0.000 0.441 148 T N 0.045 114.603 114.554 0.008 0.000 2.828 148 T HA 0.247 4.597 4.350 -0.000 0.000 0.290 148 T C 1.109 175.856 174.700 0.077 0.000 1.019 148 T CA 0.582 62.706 62.100 0.041 0.000 1.031 148 T CB 0.841 69.733 68.868 0.039 0.000 1.001 148 T HN 0.965 nan 8.240 nan 0.000 0.531 149 R N 0.637 121.168 120.500 0.052 0.000 2.096 149 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 149 R C 2.076 178.407 176.300 0.052 0.000 1.127 149 R CA 2.178 58.306 56.100 0.045 0.000 0.968 149 R CB -0.208 30.109 30.300 0.028 0.000 0.861 149 R HN 0.898 nan 8.270 nan 0.000 0.440 150 E N -1.705 118.530 120.200 0.059 0.000 2.511 150 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 150 E C 1.376 178.020 176.600 0.073 0.000 1.066 150 E CA 1.012 57.443 56.400 0.052 0.000 0.871 150 E CB -0.126 29.602 29.700 0.046 0.000 0.863 150 E HN 0.493 nan 8.360 nan 0.000 0.520 151 H N 0.252 119.324 119.070 0.004 0.000 2.399 151 H HA 0.091 4.647 4.556 -0.000 0.000 0.300 151 H C 1.676 177.004 175.328 0.000 0.000 1.048 151 H CA 1.485 57.535 56.048 0.003 0.000 1.370 151 H CB 0.181 29.945 29.762 0.002 0.000 1.428 151 H HN 0.082 nan 8.280 nan 0.000 0.534 152 V N 0.788 120.713 119.914 0.019 0.000 2.323 152 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 152 V C 2.041 178.103 176.094 -0.053 0.000 1.041 152 V CA 1.993 64.275 62.300 -0.029 0.000 1.025 152 V CB -0.448 31.390 31.823 0.025 0.000 0.656 152 V HN 0.467 nan 8.190 nan 0.000 0.451 153 E N 0.058 120.244 120.200 -0.024 0.000 2.160 153 E HA -0.323 4.027 4.350 -0.000 0.000 0.195 153 E C 2.263 178.837 176.600 -0.043 0.000 0.991 153 E CA 1.509 57.895 56.400 -0.023 0.000 0.810 153 E CB -0.155 29.541 29.700 -0.006 0.000 0.742 153 E HN 0.661 nan 8.360 nan 0.000 0.466 154 Q N 0.366 120.124 119.800 -0.070 0.000 2.224 154 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 154 Q C 2.016 177.952 176.000 -0.106 0.000 0.970 154 Q CA 0.855 56.607 55.803 -0.085 0.000 0.865 154 Q CB 0.226 28.897 28.738 -0.111 0.000 0.922 154 Q HN 0.235 nan 8.270 nan 0.000 0.445 155 I N 0.668 121.155 120.570 -0.139 0.000 2.277 155 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 155 I C 2.301 178.377 176.117 -0.069 0.000 1.094 155 I CA 0.868 62.097 61.300 -0.119 0.000 1.393 155 I CB -1.186 36.735 38.000 -0.133 0.000 1.078 155 I HN 0.305 nan 8.210 nan 0.000 0.417 156 L N 1.119 122.309 121.223 -0.054 0.000 2.043 156 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 156 L C 2.610 179.462 176.870 -0.029 0.000 1.075 156 L CA 1.597 56.416 54.840 -0.035 0.000 0.752 156 L CB -0.884 41.160 42.059 -0.025 0.000 0.891 156 L HN 0.197 nan 8.230 nan 0.000 0.432 157 A N -0.486 122.316 122.820 -0.030 0.000 2.248 157 A HA 0.109 4.428 4.320 -0.000 0.000 0.210 157 A C 2.214 179.785 177.584 -0.020 0.000 1.174 157 A CA 1.374 53.398 52.037 -0.021 0.000 0.750 157 A CB -0.421 18.568 19.000 -0.018 0.000 0.780 157 A HN 0.439 nan 8.150 nan 0.000 0.478 158 A N -1.368 121.435 122.820 -0.029 0.000 2.229 158 A HA 0.279 4.599 4.320 -0.000 0.000 0.211 158 A C 1.053 178.623 177.584 -0.023 0.000 1.193 158 A CA -0.066 51.956 52.037 -0.025 0.000 0.879 158 A CB 0.120 19.098 19.000 -0.036 0.000 0.911 158 A HN 0.580 nan 8.150 nan 0.000 0.492 159 Q N -0.528 119.257 119.800 -0.026 0.000 2.180 159 Q HA 0.646 4.986 4.340 -0.000 0.000 0.241 159 Q C -0.022 175.969 176.000 -0.016 0.000 0.970 159 Q CA -0.585 55.205 55.803 -0.023 0.000 0.919 159 Q CB 1.198 29.919 28.738 -0.027 0.000 1.222 159 Q HN 0.338 nan 8.270 nan 0.000 0.482 160 A N 1.006 123.819 122.820 -0.012 0.000 2.466 160 A HA 0.212 4.532 4.320 -0.000 0.000 0.238 160 A C 0.490 178.067 177.584 -0.013 0.000 1.074 160 A CA -0.049 51.983 52.037 -0.008 0.000 0.774 160 A CB -0.152 18.846 19.000 -0.004 0.000 1.015 160 A HN 0.722 nan 8.150 nan 0.000 0.498 161 T N -0.593 113.954 114.554 -0.012 0.000 2.701 161 T HA 0.187 4.536 4.350 -0.000 0.000 0.303 161 T C 1.286 175.976 174.700 -0.016 0.000 1.030 161 T CA 0.389 62.481 62.100 -0.013 0.000 1.010 161 T CB 0.433 69.294 68.868 -0.011 0.000 1.007 161 T HN 0.744 nan 8.240 nan 0.000 0.532 162 R N 0.335 120.826 120.500 -0.015 0.000 2.073 162 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 162 R C 2.200 178.488 176.300 -0.019 0.000 1.134 162 R CA 1.855 57.946 56.100 -0.015 0.000 0.952 162 R CB -0.428 29.866 30.300 -0.011 0.000 0.850 162 R HN 0.800 nan 8.270 nan 0.000 0.433 163 E N 0.429 120.618 120.200 -0.018 0.000 2.110 163 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 163 E C 1.834 178.415 176.600 -0.032 0.000 0.988 163 E CA 1.450 57.837 56.400 -0.022 0.000 0.804 163 E CB -0.252 29.438 29.700 -0.017 0.000 0.745 163 E HN 0.485 nan 8.360 nan 0.000 0.458 164 A N 0.866 123.668 122.820 -0.030 0.000 1.933 164 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 164 A C 2.062 179.609 177.584 -0.063 0.000 1.175 164 A CA 1.540 53.553 52.037 -0.039 0.000 0.628 164 A CB -0.327 18.659 19.000 -0.023 0.000 0.814 164 A HN 0.076 nan 8.150 nan 0.000 0.444 165 R N -0.731 119.738 120.500 -0.052 0.000 2.073 165 R HA 0.050 4.390 4.340 -0.000 0.000 0.229 165 R C 1.997 178.251 176.300 -0.076 0.000 1.120 165 R CA 1.254 57.316 56.100 -0.064 0.000 0.967 165 R CB -0.424 29.851 30.300 -0.041 0.000 0.862 165 R HN 0.507 nan 8.270 nan 0.000 0.436 166 L N 0.170 121.361 121.223 -0.054 0.000 2.191 166 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 166 L C 2.513 179.343 176.870 -0.067 0.000 1.103 166 L CA 0.880 55.692 54.840 -0.047 0.000 0.769 166 L CB -0.510 41.531 42.059 -0.029 0.000 0.908 166 L HN 0.257 nan 8.230 nan 0.000 0.438 167 A N 0.008 122.777 122.820 -0.084 0.000 2.019 167 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 167 A C 1.954 179.445 177.584 -0.156 0.000 1.164 167 A CA 1.750 53.727 52.037 -0.100 0.000 0.644 167 A CB -0.449 18.495 19.000 -0.093 0.000 0.805 167 A HN 0.361 nan 8.150 nan 0.000 0.449 168 V N -4.457 115.322 119.914 -0.225 0.000 3.427 168 V HA 0.660 4.779 4.120 -0.000 0.000 0.305 168 V C 0.800 176.772 176.094 -0.203 0.000 1.412 168 V CA -0.160 61.938 62.300 -0.336 0.000 1.086 168 V CB -0.881 30.495 31.823 -0.745 0.000 0.964 168 V HN 0.519 nan 8.190 nan 0.000 0.439 169 A N 0.584 123.334 122.820 -0.117 0.000 2.401 169 A HA 0.453 4.772 4.320 -0.000 0.000 0.259 169 A C 0.832 178.403 177.584 -0.021 0.000 1.103 169 A CA 0.074 52.078 52.037 -0.055 0.000 0.789 169 A CB 0.291 19.274 19.000 -0.029 0.000 1.035 169 A HN 0.368 nan 8.150 nan 0.000 0.491 170 D N 0.396 120.800 120.400 0.008 0.000 2.277 170 D HA 0.053 4.693 4.640 -0.000 0.000 0.209 170 D C -0.365 175.983 176.300 0.081 0.000 0.970 170 D CA 1.084 55.109 54.000 0.041 0.000 0.874 170 D CB 0.405 41.233 40.800 0.047 0.000 0.982 170 D HN 0.630 nan 8.370 nan 0.000 0.504 171 D N -0.020 120.439 120.400 0.098 0.000 2.645 171 D HA 0.389 5.029 4.640 -0.000 0.000 0.228 171 D C -0.646 175.713 176.300 0.097 0.000 1.148 171 D CA -0.496 53.580 54.000 0.126 0.000 0.860 171 D CB 3.397 44.328 40.800 0.219 0.000 1.548 171 D HN -0.286 nan 8.370 nan 0.000 0.460 172 V N 1.531 121.495 119.914 0.083 0.000 2.760 172 V HA 0.497 4.617 4.120 -0.000 0.000 0.309 172 V C -0.423 175.713 176.094 0.071 0.000 1.077 172 V CA -0.835 61.504 62.300 0.065 0.000 0.910 172 V CB 2.543 34.388 31.823 0.037 0.000 1.008 172 V HN 0.495 nan 8.190 nan 0.000 0.424 173 I N 2.913 123.529 120.570 0.076 0.000 2.466 173 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 173 I C -0.755 175.391 176.117 0.047 0.000 1.026 173 I CA -0.346 60.995 61.300 0.069 0.000 1.078 173 I CB 1.638 39.701 38.000 0.104 0.000 1.249 173 I HN 0.730 nan 8.210 nan 0.000 0.429 174 D N 5.648 126.067 120.400 0.031 0.000 2.348 174 D HA 0.085 4.725 4.640 -0.000 0.000 0.253 174 D C -0.625 175.687 176.300 0.019 0.000 1.161 174 D CA 0.259 54.272 54.000 0.021 0.000 0.876 174 D CB 0.973 41.781 40.800 0.013 0.000 1.160 174 D HN 0.614 nan 8.370 nan 0.000 0.459 175 N N 2.985 121.696 118.700 0.019 0.000 2.622 175 N HA 0.050 4.790 4.740 -0.000 0.000 0.304 175 N C -1.187 174.330 175.510 0.012 0.000 1.844 175 N CA -0.480 52.580 53.050 0.017 0.000 0.886 175 N CB -0.225 38.277 38.487 0.025 0.000 1.366 175 N HN 0.469 nan 8.380 nan 0.000 0.491 176 N N -0.506 118.200 118.700 0.009 0.000 2.806 176 N HA 0.402 5.142 4.740 -0.000 0.000 0.315 176 N C -0.327 175.186 175.510 0.004 0.000 1.738 176 N CA -0.734 52.320 53.050 0.006 0.000 0.993 176 N CB 0.970 39.461 38.487 0.006 0.000 1.324 176 N HN 0.139 nan 8.380 nan 0.000 0.493 177 G N 0.574 109.376 108.800 0.004 0.000 3.247 177 G HA2 0.463 4.423 3.960 -0.000 0.000 0.243 177 G HA3 0.463 4.423 3.960 -0.000 0.000 0.243 177 G C -0.345 174.555 174.900 0.000 0.000 3.838 177 G CA -0.151 44.950 45.100 0.002 0.000 0.438 177 G HN 0.734 nan 8.290 nan 0.000 0.304 178 A N 2.415 125.236 122.820 0.000 0.000 2.348 178 A HA 0.099 4.419 4.320 -0.000 0.000 0.653 178 A C -1.256 176.326 177.584 -0.002 0.000 0.215 178 A CA 0.335 52.371 52.037 -0.001 0.000 0.165 178 A CB -0.465 18.533 19.000 -0.003 0.000 3.786 178 A HN 1.095 nan 8.150 nan 0.000 0.522 179 P HA 0.077 nan 4.420 nan 0.000 0.277 179 P C -0.088 177.206 177.300 -0.009 0.000 1.617 179 P CA 0.882 63.981 63.100 -0.002 0.000 0.829 179 P CB 0.025 31.725 31.700 0.001 0.000 1.774 180 D N -0.506 119.888 120.400 -0.012 0.000 2.434 180 D HA 0.055 4.695 4.640 -0.000 0.000 0.288 180 D C 1.804 178.091 176.300 -0.021 0.000 1.083 180 D CA 0.138 54.127 54.000 -0.017 0.000 0.903 180 D CB -0.351 40.441 40.800 -0.014 0.000 1.476 180 D HN 0.133 nan 8.370 nan 0.000 0.502 181 A N 1.667 124.477 122.820 -0.016 0.000 2.125 181 A HA -0.095 4.224 4.320 -0.000 0.000 0.219 181 A C 2.035 179.604 177.584 -0.024 0.000 1.156 181 A CA 0.647 52.673 52.037 -0.018 0.000 0.671 181 A CB -0.539 18.454 19.000 -0.011 0.000 0.794 181 A HN 0.108 nan 8.150 nan 0.000 0.459 182 I N -0.051 120.503 120.570 -0.027 0.000 2.286 182 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 182 I C 2.908 178.983 176.117 -0.070 0.000 1.115 182 I CA 1.207 62.484 61.300 -0.038 0.000 1.392 182 I CB -1.723 36.258 38.000 -0.032 0.000 1.065 182 I HN 0.383 nan 8.210 nan 0.000 0.418 183 A N 0.622 123.401 122.820 -0.069 0.000 1.896 183 A HA -0.343 3.977 4.320 -0.000 0.000 0.220 183 A C 2.654 180.186 177.584 -0.087 0.000 1.206 183 A CA 2.815 54.800 52.037 -0.086 0.000 0.647 183 A CB -1.141 17.822 19.000 -0.061 0.000 0.828 183 A HN 0.461 nan 8.150 nan 0.000 0.455 184 S N -0.388 115.276 115.700 -0.060 0.000 2.359 184 S HA -0.243 4.227 4.470 -0.000 0.000 0.223 184 S C 1.739 176.303 174.600 -0.059 0.000 1.039 184 S CA 1.955 60.125 58.200 -0.049 0.000 1.042 184 S CB -0.632 62.548 63.200 -0.034 0.000 0.915 184 S HN 0.603 nan 8.310 nan 0.000 0.439 185 D N 0.651 121.016 120.400 -0.059 0.000 2.097 185 D HA -0.060 4.580 4.640 -0.000 0.000 0.195 185 D C 2.208 178.451 176.300 -0.095 0.000 0.989 185 D CA 1.255 55.224 54.000 -0.053 0.000 0.827 185 D CB -0.795 39.992 40.800 -0.023 0.000 0.966 185 D HN 0.342 nan 8.370 nan 0.000 0.456 186 V N 1.861 121.662 119.914 -0.187 0.000 2.255 186 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 186 V C 2.646 178.582 176.094 -0.263 0.000 1.051 186 V CA 1.974 64.016 62.300 -0.431 0.000 1.018 186 V CB -0.946 30.493 31.823 -0.640 0.000 0.641 186 V HN 0.192 nan 8.190 nan 0.000 0.445 187 A N -0.158 122.571 122.820 -0.152 0.000 1.917 187 A HA -0.301 4.018 4.320 -0.000 0.000 0.219 187 A C 2.401 179.991 177.584 0.011 0.000 1.182 187 A CA 2.359 54.379 52.037 -0.029 0.000 0.633 187 A CB -0.596 18.386 19.000 -0.030 0.000 0.819 187 A HN 0.528 nan 8.150 nan 0.000 0.448 188 R N -0.398 120.080 120.500 -0.036 0.000 2.075 188 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 188 R C 2.121 178.378 176.300 -0.071 0.000 1.140 188 R CA 1.725 57.799 56.100 -0.042 0.000 0.928 188 R CB -0.534 29.737 30.300 -0.048 0.000 0.834 188 R HN 0.486 nan 8.270 nan 0.000 0.429 189 L N -0.190 120.962 121.223 -0.119 0.000 2.021 189 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 189 L C 2.741 179.339 176.870 -0.453 0.000 1.074 189 L CA 2.008 56.628 54.840 -0.366 0.000 0.760 189 L CB -0.845 41.079 42.059 -0.225 0.000 0.889 189 L HN 0.452 nan 8.230 nan 0.000 0.433 190 H N -0.002 119.023 119.070 -0.075 0.000 2.353 190 H HA -0.196 4.359 4.556 -0.000 0.000 0.298 190 H C 2.076 177.475 175.328 0.118 0.000 1.103 190 H CA 1.716 57.893 56.048 0.216 0.000 1.293 190 H CB -0.042 29.855 29.762 0.225 0.000 1.372 190 H HN 0.321 nan 8.280 nan 0.000 0.501 191 A N -0.232 122.546 122.820 -0.069 0.000 1.902 191 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 191 A C 2.417 179.968 177.584 -0.056 0.000 1.181 191 A CA 1.790 53.765 52.037 -0.104 0.000 0.623 191 A CB -1.194 17.789 19.000 -0.029 0.000 0.818 191 A HN 0.806 nan 8.150 nan 0.000 0.443 192 H N -2.460 116.496 119.070 -0.189 0.000 2.353 192 H HA -0.178 4.378 4.556 -0.000 0.000 0.300 192 H C 1.883 177.144 175.328 -0.112 0.000 1.090 192 H CA 1.605 57.559 56.048 -0.156 0.000 1.327 192 H CB -0.054 29.601 29.762 -0.179 0.000 1.383 192 H HN 0.532 nan 8.280 nan 0.000 0.508 193 Y N 0.801 120.933 120.300 -0.280 0.000 2.224 193 Y HA -0.189 4.361 4.550 -0.000 0.000 0.289 193 Y C 2.681 178.256 175.900 -0.542 0.000 1.146 193 Y CA 0.661 58.385 58.100 -0.626 0.000 1.182 193 Y CB -0.751 37.074 38.460 -1.057 0.000 0.983 193 Y HN 0.236 nan 8.280 nan 0.000 0.524 194 L N -0.627 120.522 121.223 -0.123 0.000 2.046 194 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 194 L C 2.558 179.386 176.870 -0.070 0.000 1.077 194 L CA 1.406 56.231 54.840 -0.025 0.000 0.747 194 L CB -0.613 41.413 42.059 -0.054 0.000 0.896 194 L HN 0.179 nan 8.230 nan 0.000 0.432 195 Q N 0.074 119.835 119.800 -0.065 0.000 2.014 195 Q HA -0.238 4.102 4.340 -0.000 0.000 0.207 195 Q C 2.356 178.293 176.000 -0.104 0.000 0.993 195 Q CA 1.875 57.660 55.803 -0.031 0.000 0.850 195 Q CB -0.166 28.610 28.738 0.064 0.000 0.916 195 Q HN 0.436 nan 8.270 nan 0.000 0.417 196 L N -0.266 120.810 121.223 -0.245 0.000 2.012 196 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 196 L C 2.523 179.046 176.870 -0.578 0.000 1.073 196 L CA 1.123 55.693 54.840 -0.450 0.000 0.748 196 L CB -0.742 40.869 42.059 -0.747 0.000 0.891 196 L HN 0.300 nan 8.230 nan 0.000 0.431 197 A N 0.219 122.630 122.820 -0.683 0.000 1.940 197 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 197 A C 2.483 180.129 177.584 0.103 0.000 1.176 197 A CA 2.202 54.017 52.037 -0.370 0.000 0.631 197 A CB -0.716 18.227 19.000 -0.094 0.000 0.814 197 A HN 0.560 nan 8.150 nan 0.000 0.446 198 S N -0.346 115.375 115.700 0.035 0.000 2.489 198 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 198 S C 1.724 176.366 174.600 0.070 0.000 0.995 198 S CA 0.989 59.233 58.200 0.073 0.000 0.934 198 S CB -0.286 62.935 63.200 0.035 0.000 0.771 198 S HN 0.860 nan 8.310 nan 0.000 0.522 199 Q N 0.239 120.085 119.800 0.077 0.000 2.353 199 Q HA 0.211 4.551 4.340 -0.000 0.000 0.240 199 Q C 1.858 177.909 176.000 0.085 0.000 0.868 199 Q CA 0.066 55.903 55.803 0.056 0.000 0.944 199 Q CB -0.854 27.905 28.738 0.035 0.000 1.104 199 Q HN 0.622 nan 8.270 nan 0.000 0.531 200 F N 1.117 121.043 119.950 -0.040 0.000 2.154 200 F HA -0.145 4.381 4.527 -0.000 0.000 0.301 200 F C 1.675 177.503 175.800 0.046 0.000 1.087 200 F CA 0.987 59.006 58.000 0.031 0.000 1.274 200 F CB -0.536 38.542 39.000 0.129 0.000 1.009 200 F HN -0.133 nan 8.300 nan 0.000 0.485 201 V N 0.156 119.506 119.914 -0.940 0.000 2.407 201 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 201 V C 1.786 177.701 176.094 -0.297 0.000 1.055 201 V CA 2.105 63.960 62.300 -0.743 0.000 1.049 201 V CB -0.678 30.757 31.823 -0.646 0.000 0.662 201 V HN 0.529 nan 8.190 nan 0.000 0.455 202 S N -1.588 114.002 115.700 -0.183 0.000 2.663 202 S HA 0.185 4.654 4.470 -0.000 0.000 0.243 202 S C 0.521 175.093 174.600 -0.046 0.000 1.009 202 S CA -0.302 57.842 58.200 -0.094 0.000 0.988 202 S CB 0.119 63.275 63.200 -0.073 0.000 0.896 202 S HN 0.641 nan 8.310 nan 0.000 0.502 203 Q N 1.548 121.332 119.800 -0.027 0.000 2.286 203 Q HA 0.134 4.474 4.340 -0.000 0.000 0.267 203 Q C 0.829 176.836 176.000 0.011 0.000 1.028 203 Q CA 0.109 55.918 55.803 0.011 0.000 0.901 203 Q CB 0.646 29.414 28.738 0.050 0.000 1.183 203 Q HN 0.062 nan 8.270 nan 0.000 0.392 204 E N 3.237 123.443 120.200 0.010 0.000 2.112 204 E HA -0.003 4.347 4.350 -0.000 0.000 0.190 204 E C -0.503 176.108 176.600 0.018 0.000 0.979 204 E CA 1.226 57.632 56.400 0.009 0.000 0.814 204 E CB 0.450 30.154 29.700 0.005 0.000 0.762 204 E HN 0.420 nan 8.360 nan 0.000 0.460 205 K N 0.213 120.627 120.400 0.024 0.000 2.378 205 K HA 0.387 4.707 4.320 -0.000 0.000 0.252 205 K C -2.665 173.959 176.600 0.040 0.000 0.931 205 K CA -2.210 54.094 56.287 0.029 0.000 0.794 205 K CB 1.946 34.460 32.500 0.023 0.000 1.181 205 K HN -0.170 nan 8.250 nan 0.000 0.425 206 P HA -0.047 nan 4.420 nan 0.000 0.262 206 P C -0.678 176.655 177.300 0.055 0.000 1.182 206 P CA 0.608 63.741 63.100 0.055 0.000 0.761 206 P CB 0.393 32.123 31.700 0.049 0.000 0.795 207 E N 0.000 120.240 120.200 0.067 0.000 2.725 207 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 207 E CA 0.000 56.441 56.400 0.069 0.000 0.976 207 E CB 0.000 29.737 29.700 0.061 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440