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 1szb_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLGPKWPEPV FGRLASPGFP GEYANDQERR WTLTAPPGYR LRLYFTHFDL DATA SEQUENCE ELSHLcEYDF VKLSSGAKVL ATLcGQESTD TERAPGKDTF YSLGSSLDIT DATA SEQUENCE FRSDYSNEKP FTGFEAFYAA EDIDEcQVAP GEAPTcDHHc HNHLGGFYcS DATA SEQUENCE cRAGYVLHRN KRTcSEQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.313 177.300 0.021 0.000 1.155 2 P CA 0.000 63.109 63.100 0.015 0.000 0.800 2 P CB 0.000 31.709 31.700 0.015 0.000 0.726 3 L N 2.051 123.287 121.223 0.022 0.000 2.456 3 L HA 0.534 4.875 4.340 0.002 0.000 0.277 3 L C 0.963 177.859 176.870 0.044 0.000 1.124 3 L CA 0.202 55.059 54.840 0.030 0.000 0.880 3 L CB -0.091 41.984 42.059 0.026 0.000 1.192 3 L HN 0.732 nan 8.230 nan 0.000 0.463 4 G N 5.506 114.339 108.800 0.054 0.000 2.349 4 G HA2 0.055 4.016 3.960 0.002 0.000 0.232 4 G HA3 0.055 4.016 3.960 0.002 0.000 0.232 4 G C -2.371 172.600 174.900 0.118 0.000 1.240 4 G CA -0.762 44.388 45.100 0.083 0.000 0.870 4 G HN 0.611 nan 8.290 nan 0.000 0.528 5 P HA 0.103 nan 4.420 nan 0.000 0.264 5 P C -0.149 177.317 177.300 0.277 0.000 1.193 5 P CA 0.016 63.228 63.100 0.187 0.000 0.763 5 P CB 0.534 32.382 31.700 0.247 0.000 0.810 6 K N 3.491 123.975 120.400 0.140 0.000 2.349 6 K HA 0.114 4.435 4.320 0.002 0.000 0.289 6 K C -0.219 176.450 176.600 0.114 0.000 1.064 6 K CA 0.158 56.540 56.287 0.157 0.000 0.947 6 K CB 0.063 32.616 32.500 0.089 0.000 1.007 6 K HN 0.463 nan 8.250 nan 0.000 0.478 7 W N 2.846 124.184 121.300 0.065 0.000 2.260 7 W HA 0.312 4.973 4.660 0.001 0.000 0.366 7 W C -1.431 175.135 176.519 0.079 0.000 1.315 7 W CA -1.743 55.652 57.345 0.083 0.000 1.458 7 W CB -0.565 28.936 29.460 0.067 0.000 1.255 7 W HN 0.423 nan 8.180 nan 0.000 0.671 8 P HA 0.086 nan 4.420 nan 0.000 0.271 8 P C -1.083 176.267 177.300 0.082 0.000 1.220 8 P CA -0.097 63.071 63.100 0.113 0.000 0.768 8 P CB 0.474 32.269 31.700 0.159 0.000 0.848 9 E N 4.018 124.200 120.200 -0.029 0.000 2.338 9 E HA 0.149 4.500 4.350 0.002 0.000 0.272 9 E C -1.942 174.669 176.600 0.018 0.000 1.029 9 E CA -1.494 54.908 56.400 0.003 0.000 0.872 9 E CB -0.010 29.671 29.700 -0.033 0.000 1.015 9 E HN 0.322 nan 8.360 nan 0.000 0.417 10 P HA 0.045 nan 4.420 nan 0.000 0.230 10 P C -1.036 176.385 177.300 0.203 0.000 1.791 10 P CA -0.047 63.189 63.100 0.227 0.000 1.020 10 P CB 0.057 31.969 31.700 0.353 0.000 1.977 11 V N 4.391 124.375 119.914 0.116 0.000 2.421 11 V HA 0.255 4.376 4.120 0.002 0.000 0.271 11 V C 0.194 176.441 176.094 0.254 0.000 1.031 11 V CA 0.378 62.728 62.300 0.083 0.000 1.032 11 V CB -1.382 30.486 31.823 0.075 0.000 1.009 11 V HN 0.348 nan 8.190 nan 0.000 0.477 12 F N 2.395 122.375 119.950 0.050 0.000 2.693 12 F HA 0.979 5.508 4.527 0.002 0.000 0.309 12 F C -0.043 175.413 175.800 -0.572 0.000 1.129 12 F CA -0.378 57.504 58.000 -0.196 0.000 0.948 12 F CB 1.481 40.402 39.000 -0.132 0.000 1.315 12 F HN 0.683 nan 8.300 nan 0.000 0.447 13 G N 0.688 108.697 108.800 -1.319 0.000 2.554 13 G HA2 0.616 4.577 3.960 0.002 0.000 0.306 13 G HA3 0.616 4.577 3.960 0.002 0.000 0.306 13 G C -2.432 171.953 174.900 -0.858 0.000 1.320 13 G CA -1.208 43.259 45.100 -1.055 0.000 0.800 13 G HN 0.945 nan 8.290 nan 0.000 0.481 14 R N -0.586 119.638 120.500 -0.459 0.000 2.673 14 R HA 0.733 5.074 4.340 0.002 0.000 0.281 14 R C -1.547 174.487 176.300 -0.443 0.000 0.991 14 R CA -0.697 55.035 56.100 -0.613 0.000 0.896 14 R CB 1.573 31.442 30.300 -0.718 0.000 1.201 14 R HN 0.460 nan 8.270 nan 0.000 0.457 15 L N 2.735 123.595 121.223 -0.606 0.000 2.381 15 L HA 0.902 5.243 4.340 0.002 0.000 0.268 15 L C -0.817 175.567 176.870 -0.811 0.000 0.997 15 L CA -1.040 53.382 54.840 -0.697 0.000 0.818 15 L CB 2.217 43.695 42.059 -0.968 0.000 1.310 15 L HN 0.845 nan 8.230 nan 0.000 0.416 16 A N 0.927 123.296 122.820 -0.750 0.000 2.574 16 A HA 0.683 5.004 4.320 0.002 0.000 0.297 16 A C -0.412 176.716 177.584 -0.760 0.000 1.062 16 A CA -0.552 50.823 52.037 -1.103 0.000 0.686 16 A CB 1.783 20.328 19.000 -0.758 0.000 1.285 16 A HN 0.707 nan 8.150 nan 0.000 0.403 17 S N 1.558 116.569 115.700 -1.148 0.000 2.573 17 S HA 0.448 4.919 4.470 0.002 0.000 0.277 17 S C -2.532 171.966 174.600 -0.169 0.000 1.346 17 S CA -0.659 57.197 58.200 -0.574 0.000 1.034 17 S CB -0.258 62.461 63.200 -0.802 0.000 0.879 17 S HN 0.457 nan 8.310 nan 0.000 0.528 18 P HA 0.236 nan 4.420 nan 0.000 0.262 18 P C 1.046 178.400 177.300 0.090 0.000 1.182 18 P CA 1.251 64.391 63.100 0.066 0.000 0.761 18 P CB -0.003 31.768 31.700 0.117 0.000 0.795 19 G N 2.290 111.133 108.800 0.072 0.000 2.155 19 G HA2 -0.310 3.651 3.960 0.002 0.000 0.257 19 G HA3 -0.310 3.651 3.960 0.002 0.000 0.257 19 G C 0.104 175.030 174.900 0.043 0.000 0.983 19 G CA -0.357 44.777 45.100 0.056 0.000 0.676 19 G HN 0.553 nan 8.290 nan 0.000 0.528 20 F N 2.391 122.286 119.950 -0.092 0.000 2.563 20 F HA 0.459 4.987 4.527 0.002 0.000 0.363 20 F C -0.075 175.654 175.800 -0.119 0.000 1.123 20 F CA -1.007 56.910 58.000 -0.137 0.000 1.307 20 F CB 0.807 39.656 39.000 -0.251 0.000 1.115 20 F HN -0.004 nan 8.300 nan 0.000 0.592 21 P HA 0.188 nan 4.420 nan 0.000 0.256 21 P C 0.234 177.233 177.300 -0.503 0.000 1.384 21 P CA 0.078 62.325 63.100 -1.421 0.000 0.879 21 P CB -0.150 30.678 31.700 -1.454 0.000 1.403 22 G N 0.488 109.132 108.800 -0.261 0.000 2.621 22 G HA2 0.148 4.109 3.960 0.002 0.000 0.271 22 G HA3 0.148 4.109 3.960 0.002 0.000 0.271 22 G C -0.292 174.590 174.900 -0.031 0.000 1.236 22 G CA -0.528 44.499 45.100 -0.121 0.000 0.958 22 G HN 0.141 nan 8.290 nan 0.000 0.512 23 E N -0.809 119.368 120.200 -0.039 0.000 2.436 23 E HA 0.150 4.501 4.350 0.002 0.000 0.262 23 E C -0.974 175.653 176.600 0.044 0.000 1.063 23 E CA 0.427 56.791 56.400 -0.060 0.000 0.944 23 E CB 0.405 30.038 29.700 -0.112 0.000 0.950 23 E HN 0.489 nan 8.360 nan 0.000 0.444 24 Y N -0.485 119.888 120.300 0.121 0.000 2.341 24 Y HA 0.617 5.168 4.550 0.002 0.000 0.337 24 Y C 0.103 176.096 175.900 0.155 0.000 1.014 24 Y CA -1.584 56.609 58.100 0.154 0.000 1.111 24 Y CB 0.521 39.122 38.460 0.235 0.000 1.194 24 Y HN 0.523 nan 8.280 nan 0.000 0.462 25 A N 3.637 126.634 122.820 0.295 0.000 2.521 25 A HA 0.098 4.419 4.320 0.002 0.000 0.237 25 A C -0.128 177.610 177.584 0.257 0.000 1.087 25 A CA -0.100 52.055 52.037 0.197 0.000 0.777 25 A CB -0.311 18.778 19.000 0.148 0.000 1.035 25 A HN 0.959 nan 8.150 nan 0.000 0.510 26 N N 0.224 119.014 118.700 0.151 0.000 2.463 26 N HA 0.383 5.124 4.740 0.002 0.000 0.270 26 N C -0.528 175.042 175.510 0.099 0.000 1.205 26 N CA -0.057 53.071 53.050 0.130 0.000 0.974 26 N CB 0.464 39.004 38.487 0.088 0.000 1.197 26 N HN 0.595 nan 8.380 nan 0.000 0.504 27 D N -0.522 119.915 120.400 0.061 0.000 2.811 27 D HA -0.169 4.472 4.640 0.002 0.000 0.231 27 D C -0.659 175.639 176.300 -0.004 0.000 1.157 27 D CA 0.958 54.974 54.000 0.027 0.000 0.716 27 D CB -0.519 40.316 40.800 0.057 0.000 1.077 27 D HN 0.445 nan 8.370 nan 0.000 0.428 28 Q N 0.237 120.025 119.800 -0.020 0.000 2.260 28 Q HA 0.414 4.755 4.340 0.002 0.000 0.242 28 Q C 0.513 176.427 176.000 -0.144 0.000 0.932 28 Q CA 0.277 56.071 55.803 -0.016 0.000 0.891 28 Q CB 1.406 30.220 28.738 0.126 0.000 1.222 28 Q HN 0.155 nan 8.270 nan 0.000 0.453 29 E N 1.808 121.953 120.200 -0.093 0.000 2.291 29 E HA 0.431 4.782 4.350 0.002 0.000 0.276 29 E C -0.792 175.751 176.600 -0.095 0.000 0.896 29 E CA -0.556 55.765 56.400 -0.131 0.000 0.774 29 E CB 1.895 31.536 29.700 -0.098 0.000 1.227 29 E HN 0.332 nan 8.360 nan 0.000 0.413 30 R N 1.791 122.233 120.500 -0.097 0.000 2.698 30 R HA 0.582 4.923 4.340 0.002 0.000 0.275 30 R C -0.357 175.789 176.300 -0.256 0.000 1.001 30 R CA -0.695 55.251 56.100 -0.257 0.000 0.896 30 R CB 2.291 32.358 30.300 -0.389 0.000 1.218 30 R HN 0.473 nan 8.270 nan 0.000 0.462 31 R N 0.991 121.250 120.500 -0.402 0.000 2.673 31 R HA 0.522 4.863 4.340 0.002 0.000 0.281 31 R C -0.933 175.244 176.300 -0.205 0.000 0.991 31 R CA -0.682 55.330 56.100 -0.147 0.000 0.896 31 R CB 2.558 32.824 30.300 -0.057 0.000 1.201 31 R HN 0.444 nan 8.270 nan 0.000 0.457 32 W N 0.979 122.287 121.300 0.014 0.000 2.915 32 W HA 0.356 5.017 4.660 0.001 0.000 0.337 32 W C -0.759 175.733 176.519 -0.046 0.000 1.102 32 W CA -0.627 56.708 57.345 -0.016 0.000 1.224 32 W CB 2.845 32.292 29.460 -0.021 0.000 1.416 32 W HN 0.349 nan 8.180 nan 0.000 0.503 33 T N 4.224 118.878 114.554 0.166 0.000 2.840 33 T HA 0.586 4.937 4.350 0.002 0.000 0.287 33 T C -0.391 174.303 174.700 -0.011 0.000 0.991 33 T CA -0.431 61.703 62.100 0.056 0.000 0.964 33 T CB 0.940 69.829 68.868 0.035 0.000 0.954 33 T HN 0.089 nan 8.240 nan 0.000 0.438 34 L N 3.528 124.694 121.223 -0.094 0.000 2.346 34 L HA 0.823 5.164 4.340 0.002 0.000 0.274 34 L C 0.340 177.145 176.870 -0.110 0.000 1.007 34 L CA -0.937 53.782 54.840 -0.201 0.000 0.818 34 L CB 2.169 43.926 42.059 -0.503 0.000 1.284 34 L HN 0.698 nan 8.230 nan 0.000 0.424 35 T N -0.672 113.841 114.554 -0.069 0.000 2.916 35 T HA 0.856 5.207 4.350 0.002 0.000 0.305 35 T C -0.751 173.963 174.700 0.023 0.000 1.119 35 T CA -0.745 61.350 62.100 -0.007 0.000 1.008 35 T CB 2.205 71.079 68.868 0.011 0.000 1.129 35 T HN 0.719 nan 8.240 nan 0.000 0.480 36 A N 2.293 125.151 122.820 0.063 0.000 2.354 36 A HA 0.937 5.258 4.320 0.002 0.000 0.321 36 A C -2.903 174.743 177.584 0.103 0.000 1.125 36 A CA -2.201 49.890 52.037 0.090 0.000 0.799 36 A CB 0.464 19.563 19.000 0.164 0.000 1.293 36 A HN 0.686 nan 8.150 nan 0.000 0.452 37 P HA 0.249 nan 4.420 nan 0.000 0.268 37 P C -2.515 174.949 177.300 0.273 0.000 1.208 37 P CA -0.597 62.574 63.100 0.119 0.000 0.777 37 P CB -0.282 31.423 31.700 0.008 0.000 0.875 38 P HA 0.055 nan 4.420 nan 0.000 0.266 38 P C 0.885 178.314 177.300 0.216 0.000 1.195 38 P CA 1.211 64.418 63.100 0.177 0.000 0.768 38 P CB 0.108 31.882 31.700 0.122 0.000 0.838 39 G N 0.487 109.343 108.800 0.094 0.000 2.175 39 G HA2 -0.220 3.741 3.960 0.002 0.000 0.244 39 G HA3 -0.220 3.741 3.960 0.002 0.000 0.244 39 G C -0.557 174.145 174.900 -0.330 0.000 0.982 39 G CA -0.358 44.684 45.100 -0.096 0.000 0.641 39 G HN 0.462 nan 8.290 nan 0.000 0.527 40 Y N 0.590 120.920 120.300 0.050 0.000 2.406 40 Y HA 0.663 5.214 4.550 0.002 0.000 0.340 40 Y C 0.586 176.531 175.900 0.075 0.000 0.975 40 Y CA -1.021 57.118 58.100 0.065 0.000 1.056 40 Y CB 1.294 39.805 38.460 0.084 0.000 1.210 40 Y HN 0.402 nan 8.280 nan 0.000 0.448 41 R N 2.694 123.324 120.500 0.218 0.000 2.691 41 R HA 0.796 5.137 4.340 0.002 0.000 0.259 41 R C -1.580 174.869 176.300 0.248 0.000 1.048 41 R CA -0.783 55.434 56.100 0.196 0.000 1.086 41 R CB 1.123 31.520 30.300 0.162 0.000 1.166 41 R HN 0.710 nan 8.270 nan 0.000 0.526 42 L N 1.210 122.570 121.223 0.229 0.000 2.329 42 L HA 0.531 4.872 4.340 0.002 0.000 0.279 42 L C 0.073 177.080 176.870 0.228 0.000 1.014 42 L CA -0.946 54.023 54.840 0.215 0.000 0.814 42 L CB 1.796 43.923 42.059 0.114 0.000 1.257 42 L HN 0.671 nan 8.230 nan 0.000 0.424 43 R N 4.106 124.728 120.500 0.202 0.000 2.445 43 R HA 0.758 5.099 4.340 0.002 0.000 0.308 43 R C -1.755 174.594 176.300 0.081 0.000 0.961 43 R CA -0.524 55.590 56.100 0.024 0.000 0.862 43 R CB 1.611 31.985 30.300 0.123 0.000 1.144 43 R HN 0.659 nan 8.270 nan 0.000 0.447 44 L N 5.111 126.341 121.223 0.013 0.000 2.409 44 L HA 0.652 4.993 4.340 0.002 0.000 0.262 44 L C -1.885 175.033 176.870 0.081 0.000 0.992 44 L CA -0.820 53.998 54.840 -0.037 0.000 0.817 44 L CB 1.931 43.926 42.059 -0.107 0.000 1.350 44 L HN 0.852 nan 8.230 nan 0.000 0.411 45 Y N 0.944 121.219 120.300 -0.042 0.000 2.609 45 Y HA 0.669 5.220 4.550 0.002 0.000 0.336 45 Y C -1.841 174.038 175.900 -0.035 0.000 1.129 45 Y CA -1.560 56.576 58.100 0.061 0.000 1.040 45 Y CB 0.818 39.334 38.460 0.093 0.000 1.310 45 Y HN 0.322 nan 8.280 nan 0.000 0.460 46 F N 0.690 120.856 119.950 0.359 0.000 2.421 46 F HA 0.507 5.035 4.527 0.002 0.000 0.337 46 F C 1.145 177.172 175.800 0.378 0.000 1.105 46 F CA -0.392 57.808 58.000 0.332 0.000 1.049 46 F CB 2.328 41.533 39.000 0.341 0.000 1.139 46 F HN 0.743 nan 8.300 nan 0.000 0.479 47 T N -2.480 112.402 114.554 0.546 0.000 3.037 47 T HA 0.126 4.477 4.350 0.002 0.000 0.252 47 T C -0.031 174.948 174.700 0.466 0.000 1.073 47 T CA 0.451 62.824 62.100 0.454 0.000 1.091 47 T CB -0.350 68.785 68.868 0.445 0.000 0.935 47 T HN 0.611 nan 8.240 nan 0.000 0.488 48 H N -0.619 118.684 119.070 0.388 0.000 2.966 48 H HA 0.550 5.107 4.556 0.002 0.000 0.347 48 H C -2.315 173.274 175.328 0.434 0.000 1.048 48 H CA -1.159 55.110 56.048 0.368 0.000 1.295 48 H CB 1.504 31.488 29.762 0.370 0.000 1.744 48 H HN 0.162 nan 8.280 nan 0.000 0.513 49 F N 4.209 124.153 119.950 -0.011 0.000 2.831 49 F HA 0.264 4.792 4.527 0.002 0.000 0.346 49 F C -1.594 174.208 175.800 0.003 0.000 1.224 49 F CA -0.550 57.484 58.000 0.057 0.000 1.048 49 F CB 1.438 40.392 39.000 -0.077 0.000 1.339 49 F HN 0.608 nan 8.300 nan 0.000 0.514 50 D N 6.792 127.119 120.400 -0.123 0.000 2.364 50 D HA 0.430 5.071 4.640 0.002 0.000 0.251 50 D C -1.683 174.675 176.300 0.098 0.000 1.282 50 D CA 0.036 54.087 54.000 0.085 0.000 0.927 50 D CB 0.645 41.576 40.800 0.218 0.000 1.267 50 D HN 0.412 nan 8.370 nan 0.000 0.531 51 L N 1.016 122.187 121.223 -0.087 0.000 2.333 51 L HA 0.515 4.856 4.340 0.002 0.000 0.263 51 L C 0.436 176.880 176.870 -0.711 0.000 1.014 51 L CA -1.312 53.414 54.840 -0.190 0.000 0.820 51 L CB 1.952 43.939 42.059 -0.120 0.000 1.352 51 L HN 0.294 nan 8.230 nan 0.000 0.421 52 E N 1.698 121.233 120.200 -1.108 0.000 2.585 52 E HA 0.021 4.372 4.350 0.002 0.000 0.252 52 E C -0.731 175.679 176.600 -0.316 0.000 0.981 52 E CA -0.168 55.558 56.400 -1.124 0.000 0.943 52 E CB 0.738 30.163 29.700 -0.457 0.000 0.923 52 E HN 0.372 nan 8.360 nan 0.000 0.486 53 L N 4.389 125.512 121.223 -0.166 0.000 2.410 53 L HA 0.161 4.502 4.340 0.002 0.000 0.273 53 L C -0.487 176.464 176.870 0.134 0.000 1.152 53 L CA 0.304 55.166 54.840 0.038 0.000 0.855 53 L CB 0.910 43.022 42.059 0.088 0.000 1.129 53 L HN 0.458 nan 8.230 nan 0.000 0.463 54 S N 2.288 118.080 115.700 0.152 0.000 2.575 54 S HA 0.322 4.793 4.470 0.002 0.000 0.278 54 S C 0.652 175.337 174.600 0.142 0.000 1.139 54 S CA -0.638 57.642 58.200 0.134 0.000 0.954 54 S CB 0.910 64.175 63.200 0.109 0.000 1.054 54 S HN 0.872 nan 8.310 nan 0.000 0.483 55 H N 3.337 122.406 119.070 -0.002 0.000 2.437 55 H HA -0.052 4.505 4.556 0.002 0.000 0.296 55 H C 0.677 175.980 175.328 -0.042 0.000 1.121 55 H CA 1.561 57.598 56.048 -0.020 0.000 1.255 55 H CB 0.162 29.909 29.762 -0.025 0.000 1.366 55 H HN 0.342 nan 8.280 nan 0.000 0.512 56 L N -0.265 120.985 121.223 0.045 0.000 3.483 56 L HA 0.169 4.510 4.340 0.002 0.000 0.327 56 L C -0.077 176.756 176.870 -0.061 0.000 1.318 56 L CA -0.381 54.446 54.840 -0.022 0.000 0.979 56 L CB 1.112 43.143 42.059 -0.046 0.000 1.404 56 L HN 0.364 nan 8.230 nan 0.000 0.615 57 c N 1.269 119.861 118.600 -0.013 0.000 4.268 57 c HA -0.159 4.412 4.570 0.002 0.000 0.299 57 c C 2.106 176.218 174.090 0.036 0.000 1.429 57 c CA 1.073 57.428 56.329 0.044 0.000 2.018 57 c CB -1.863 40.674 42.510 0.044 0.000 1.277 57 c HN 0.772 nan 8.230 nan 0.000 0.767 58 E N -0.778 119.370 120.200 -0.086 0.000 2.358 58 E HA -0.107 4.244 4.350 0.002 0.000 0.195 58 E C 1.180 177.804 176.600 0.040 0.000 1.010 58 E CA 1.306 57.645 56.400 -0.101 0.000 0.856 58 E CB -0.086 29.456 29.700 -0.263 0.000 0.795 58 E HN 0.740 nan 8.360 nan 0.000 0.504 59 Y N 2.109 122.478 120.300 0.114 0.000 2.618 59 Y HA 0.132 4.683 4.550 0.002 0.000 0.236 59 Y C 1.044 176.961 175.900 0.029 0.000 0.993 59 Y CA 0.151 58.279 58.100 0.047 0.000 1.043 59 Y CB -0.594 37.854 38.460 -0.020 0.000 1.041 59 Y HN -0.101 nan 8.280 nan 0.000 0.468 60 D N 0.002 120.516 120.400 0.190 0.000 2.229 60 D HA 0.436 5.077 4.640 0.002 0.000 0.249 60 D C -0.853 175.475 176.300 0.047 0.000 1.027 60 D CA 0.040 53.996 54.000 -0.074 0.000 0.923 60 D CB 1.565 42.358 40.800 -0.012 0.000 1.174 60 D HN 0.150 nan 8.370 nan 0.000 0.443 61 F N -2.266 117.619 119.950 -0.107 0.000 2.842 61 F HA 0.535 5.063 4.527 0.002 0.000 0.319 61 F C -2.064 173.746 175.800 0.016 0.000 1.159 61 F CA -1.184 56.808 58.000 -0.013 0.000 0.902 61 F CB 0.746 39.730 39.000 -0.027 0.000 1.311 61 F HN 0.046 nan 8.300 nan 0.000 0.453 62 V N 2.004 122.173 119.914 0.424 0.000 2.447 62 V HA 0.469 4.590 4.120 0.002 0.000 0.292 62 V C -0.702 175.525 176.094 0.222 0.000 1.021 62 V CA -0.770 61.682 62.300 0.253 0.000 0.850 62 V CB 1.536 33.381 31.823 0.036 0.000 1.005 62 V HN 0.846 nan 8.190 nan 0.000 0.426 63 K N 4.957 125.511 120.400 0.256 0.000 2.182 63 K HA 0.780 5.101 4.320 0.002 0.000 0.262 63 K C -1.370 175.245 176.600 0.025 0.000 0.957 63 K CA -0.629 55.706 56.287 0.081 0.000 0.842 63 K CB 1.408 33.942 32.500 0.056 0.000 1.099 63 K HN 0.593 nan 8.250 nan 0.000 0.438 64 L N 2.308 123.495 121.223 -0.059 0.000 2.346 64 L HA 0.471 4.812 4.340 0.002 0.000 0.276 64 L C -0.663 176.188 176.870 -0.032 0.000 1.006 64 L CA -0.705 54.087 54.840 -0.080 0.000 0.817 64 L CB 2.127 44.050 42.059 -0.228 0.000 1.272 64 L HN 0.603 nan 8.230 nan 0.000 0.421 65 S N 0.705 116.402 115.700 -0.004 0.000 2.548 65 S HA 0.534 5.005 4.470 0.002 0.000 0.276 65 S C -0.771 173.843 174.600 0.023 0.000 1.129 65 S CA -0.738 57.471 58.200 0.014 0.000 0.931 65 S CB 2.113 65.322 63.200 0.016 0.000 1.068 65 S HN 0.637 nan 8.310 nan 0.000 0.480 66 S N 1.715 117.436 115.700 0.034 0.000 2.669 66 S HA 0.768 5.239 4.470 0.002 0.000 0.315 66 S C 0.721 175.340 174.600 0.032 0.000 1.106 66 S CA 0.065 58.289 58.200 0.040 0.000 1.107 66 S CB 0.528 63.764 63.200 0.061 0.000 0.990 66 S HN 1.660 nan 8.310 nan 0.000 0.471 67 G N 3.595 112.411 108.800 0.027 0.000 2.583 67 G HA2 -0.190 3.771 3.960 0.002 0.000 0.292 67 G HA3 -0.190 3.771 3.960 0.002 0.000 0.292 67 G C 1.070 175.981 174.900 0.018 0.000 1.203 67 G CA 0.554 45.667 45.100 0.022 0.000 0.987 67 G HN 1.799 nan 8.290 nan 0.000 0.554 68 A N 0.226 123.055 122.820 0.015 0.000 1.840 68 A HA 0.226 4.547 4.320 0.002 0.000 0.214 68 A C 1.599 179.188 177.584 0.009 0.000 1.198 68 A CA 2.319 54.362 52.037 0.010 0.000 0.608 68 A CB -0.474 18.530 19.000 0.007 0.000 0.839 68 A HN 0.963 nan 8.150 nan 0.000 0.443 69 K N 0.643 121.051 120.400 0.014 0.000 2.550 69 K HA 0.152 4.473 4.320 0.002 0.000 0.280 69 K C -1.138 175.471 176.600 0.016 0.000 0.987 69 K CA 0.119 56.415 56.287 0.016 0.000 1.048 69 K CB 0.211 32.727 32.500 0.026 0.000 0.879 69 K HN 0.098 nan 8.250 nan 0.000 0.491 70 V N 7.381 127.299 119.914 0.008 0.000 2.350 70 V HA 0.066 4.187 4.120 0.002 0.000 0.276 70 V C 1.292 177.397 176.094 0.019 0.000 1.028 70 V CA -0.345 61.954 62.300 -0.001 0.000 0.860 70 V CB 1.260 33.065 31.823 -0.030 0.000 0.990 70 V HN 0.806 nan 8.190 nan 0.000 0.453 71 L N 4.079 125.324 121.223 0.037 0.000 2.083 71 L HA 0.206 4.547 4.340 0.002 0.000 0.209 71 L C 0.946 177.876 176.870 0.101 0.000 1.083 71 L CA 1.468 56.368 54.840 0.101 0.000 0.752 71 L CB -0.163 41.984 42.059 0.145 0.000 0.899 71 L HN 0.821 nan 8.230 nan 0.000 0.433 72 A N -1.588 121.234 122.820 0.004 0.000 2.583 72 A HA 0.453 4.774 4.320 0.002 0.000 0.300 72 A C -0.734 176.795 177.584 -0.091 0.000 0.966 72 A CA -0.681 51.347 52.037 -0.016 0.000 0.673 72 A CB 0.356 19.398 19.000 0.069 0.000 1.297 72 A HN -0.118 nan 8.150 nan 0.000 0.418 73 T N 2.319 116.815 114.554 -0.097 0.000 2.842 73 T HA 0.570 4.921 4.350 0.002 0.000 0.308 73 T C -0.275 174.376 174.700 -0.082 0.000 1.041 73 T CA -0.127 61.899 62.100 -0.124 0.000 0.964 73 T CB -0.009 68.732 68.868 -0.211 0.000 0.972 73 T HN 0.500 nan 8.240 nan 0.000 0.460 74 L N 3.614 124.798 121.223 -0.065 0.000 2.343 74 L HA 0.851 5.192 4.340 0.002 0.000 0.275 74 L C 0.485 177.463 176.870 0.180 0.000 1.056 74 L CA -0.723 54.045 54.840 -0.119 0.000 0.804 74 L CB 1.039 42.794 42.059 -0.507 0.000 1.203 74 L HN 0.872 nan 8.230 nan 0.000 0.440 75 c N 0.183 118.888 118.600 0.174 0.000 3.259 75 c HA 0.931 5.502 4.570 0.002 0.000 0.344 75 c C 0.016 174.283 174.090 0.295 0.000 1.401 75 c CA -0.228 56.311 56.329 0.351 0.000 1.219 75 c CB 0.849 43.484 42.510 0.209 0.000 1.521 75 c HN 1.398 nan 8.230 nan 0.000 0.455 76 G N 0.903 109.831 108.800 0.214 0.000 2.707 76 G HA2 0.196 4.157 3.960 0.002 0.000 0.686 76 G HA3 0.196 4.157 3.960 0.002 0.000 0.686 76 G C -1.327 173.703 174.900 0.217 0.000 1.315 76 G CA -0.324 44.859 45.100 0.139 0.000 0.832 76 G HN 1.233 nan 8.290 nan 0.000 0.573 77 Q N -0.298 119.598 119.800 0.159 0.000 2.230 77 Q HA 0.422 4.763 4.340 0.002 0.000 0.253 77 Q C 0.770 176.866 176.000 0.160 0.000 0.919 77 Q CA -0.884 55.029 55.803 0.184 0.000 0.908 77 Q CB 1.613 30.461 28.738 0.182 0.000 1.245 77 Q HN 0.553 nan 8.270 nan 0.000 0.437 78 E N 0.689 120.984 120.200 0.158 0.000 2.347 78 E HA -0.112 4.239 4.350 0.002 0.000 0.196 78 E C 1.725 178.370 176.600 0.076 0.000 1.008 78 E CA 0.996 57.458 56.400 0.103 0.000 0.852 78 E CB 0.179 29.936 29.700 0.095 0.000 0.783 78 E HN 0.683 nan 8.360 nan 0.000 0.505 79 S N 0.319 116.069 115.700 0.083 0.000 2.387 79 S HA -0.111 4.360 4.470 0.002 0.000 0.226 79 S C 2.173 176.814 174.600 0.069 0.000 1.026 79 S CA 1.566 59.810 58.200 0.074 0.000 0.972 79 S CB -0.554 62.695 63.200 0.083 0.000 0.814 79 S HN 0.287 nan 8.310 nan 0.000 0.477 80 T N -1.402 113.199 114.554 0.079 0.000 3.081 80 T HA 0.095 4.446 4.350 0.002 0.000 0.255 80 T C 0.499 175.230 174.700 0.053 0.000 1.113 80 T CA 0.740 62.881 62.100 0.068 0.000 1.082 80 T CB -0.951 67.967 68.868 0.082 0.000 0.939 80 T HN 0.427 nan 8.240 nan 0.000 0.506 81 D N 1.107 121.537 120.400 0.051 0.000 2.697 81 D HA -0.168 4.473 4.640 0.002 0.000 0.235 81 D C 0.236 176.550 176.300 0.023 0.000 1.167 81 D CA 1.022 55.041 54.000 0.032 0.000 0.656 81 D CB -1.453 39.363 40.800 0.026 0.000 1.025 81 D HN 0.554 nan 8.370 nan 0.000 0.419 82 T N -0.918 113.654 114.554 0.029 0.000 3.092 82 T HA 0.100 4.451 4.350 0.002 0.000 0.374 82 T C 1.135 175.835 174.700 -0.000 0.000 1.190 82 T CA 0.721 62.834 62.100 0.021 0.000 1.021 82 T CB 0.824 69.715 68.868 0.039 0.000 1.556 82 T HN 0.374 nan 8.240 nan 0.000 0.540 83 E N -1.390 118.807 120.200 -0.006 0.000 2.389 83 E HA 0.093 4.444 4.350 0.002 0.000 0.199 83 E C 2.132 178.710 176.600 -0.035 0.000 0.978 83 E CA -0.087 56.301 56.400 -0.020 0.000 0.912 83 E CB 0.144 29.834 29.700 -0.018 0.000 0.907 83 E HN 0.341 nan 8.360 nan 0.000 0.494 84 R N 0.858 121.340 120.500 -0.030 0.000 2.193 84 R HA 0.186 4.527 4.340 0.002 0.000 0.213 84 R C 0.712 176.919 176.300 -0.154 0.000 1.055 84 R CA 0.724 56.792 56.100 -0.053 0.000 0.995 84 R CB -0.269 30.032 30.300 0.001 0.000 0.893 84 R HN 0.034 nan 8.270 nan 0.000 0.459 85 A N 1.568 124.285 122.820 -0.171 0.000 2.425 85 A HA 0.236 4.557 4.320 0.002 0.000 0.242 85 A C -1.519 175.808 177.584 -0.428 0.000 1.077 85 A CA -1.014 50.787 52.037 -0.394 0.000 0.781 85 A CB 0.102 18.998 19.000 -0.173 0.000 1.020 85 A HN 0.014 nan 8.150 nan 0.000 0.494 86 P HA 0.095 nan 4.420 nan 0.000 0.218 86 P C 1.147 178.398 177.300 -0.080 0.000 1.152 86 P CA 1.609 64.508 63.100 -0.336 0.000 0.826 86 P CB -0.033 31.265 31.700 -0.669 0.000 0.790 87 G N 0.130 108.868 108.800 -0.103 0.000 2.547 87 G HA2 -0.326 3.635 3.960 0.002 0.000 0.271 87 G HA3 -0.326 3.635 3.960 0.002 0.000 0.271 87 G C 0.435 175.390 174.900 0.090 0.000 1.209 87 G CA 0.371 45.474 45.100 0.005 0.000 0.959 87 G HN 0.259 nan 8.290 nan 0.000 0.563 88 K N 1.029 121.472 120.400 0.070 0.000 2.372 88 K HA 0.191 4.512 4.320 0.002 0.000 0.200 88 K C -0.067 176.564 176.600 0.051 0.000 1.022 88 K CA -0.016 56.324 56.287 0.088 0.000 1.125 88 K CB 0.151 32.673 32.500 0.037 0.000 0.855 88 K HN 0.443 nan 8.250 nan 0.000 0.524 89 D N 1.727 122.132 120.400 0.008 0.000 2.443 89 D HA -0.028 4.613 4.640 0.002 0.000 0.234 89 D C 0.024 176.198 176.300 -0.211 0.000 1.172 89 D CA 0.891 54.785 54.000 -0.176 0.000 0.878 89 D CB 0.740 41.322 40.800 -0.363 0.000 1.204 89 D HN -0.095 nan 8.370 nan 0.000 0.453 90 T N 1.406 115.741 114.554 -0.364 0.000 2.888 90 T HA 0.557 4.908 4.350 0.002 0.000 0.284 90 T C -0.364 173.939 174.700 -0.661 0.000 1.017 90 T CA -0.479 61.435 62.100 -0.311 0.000 1.022 90 T CB 0.476 69.191 68.868 -0.255 0.000 1.013 90 T HN 0.079 nan 8.240 nan 0.000 0.465 91 F N 1.479 121.286 119.950 -0.237 0.000 2.532 91 F HA 0.636 5.164 4.527 0.002 0.000 0.321 91 F C -0.645 174.935 175.800 -0.367 0.000 1.089 91 F CA -0.990 56.906 58.000 -0.174 0.000 0.926 91 F CB 1.467 40.447 39.000 -0.034 0.000 1.168 91 F HN 0.479 nan 8.300 nan 0.000 0.459 92 Y N -0.212 120.211 120.300 0.206 0.000 2.499 92 Y HA 0.454 5.005 4.550 0.001 0.000 0.347 92 Y C -0.078 175.890 175.900 0.114 0.000 0.987 92 Y CA -1.407 56.774 58.100 0.136 0.000 1.044 92 Y CB 2.146 40.654 38.460 0.080 0.000 1.245 92 Y HN 0.540 nan 8.280 nan 0.000 0.461 93 S N 2.284 118.135 115.700 0.252 0.000 2.523 93 S HA 0.272 4.743 4.470 0.002 0.000 0.275 93 S C 0.688 175.368 174.600 0.134 0.000 1.281 93 S CA -0.659 57.633 58.200 0.154 0.000 1.050 93 S CB 0.581 63.849 63.200 0.113 0.000 0.937 93 S HN 0.787 nan 8.310 nan 0.000 0.492 94 L N 2.608 123.889 121.223 0.096 0.000 2.141 94 L HA 0.107 4.448 4.340 0.002 0.000 0.209 94 L C 1.825 178.722 176.870 0.046 0.000 1.094 94 L CA 1.103 55.980 54.840 0.063 0.000 0.763 94 L CB -0.961 41.127 42.059 0.048 0.000 0.908 94 L HN 0.911 nan 8.230 nan 0.000 0.437 95 G N -1.060 107.772 108.800 0.052 0.000 3.019 95 G HA2 0.195 4.156 3.960 0.002 0.000 0.152 95 G HA3 0.195 4.156 3.960 0.002 0.000 0.152 95 G C 0.520 175.458 174.900 0.065 0.000 1.320 95 G CA 0.495 45.623 45.100 0.047 0.000 1.013 95 G HN 0.172 nan 8.290 nan 0.000 0.593 96 S N -1.394 114.347 115.700 0.068 0.000 2.602 96 S HA 0.462 4.933 4.470 0.002 0.000 0.240 96 S C 0.369 175.009 174.600 0.067 0.000 0.992 96 S CA 0.033 58.286 58.200 0.088 0.000 0.971 96 S CB 0.313 63.575 63.200 0.105 0.000 0.855 96 S HN 0.449 nan 8.310 nan 0.000 0.481 97 S N 0.895 116.625 115.700 0.050 0.000 2.532 97 S HA 0.825 5.296 4.470 0.002 0.000 0.301 97 S C -1.438 173.172 174.600 0.018 0.000 1.083 97 S CA -0.591 57.625 58.200 0.026 0.000 1.025 97 S CB 1.368 64.582 63.200 0.024 0.000 1.056 97 S HN 0.391 nan 8.310 nan 0.000 0.494 98 L N 3.567 124.781 121.223 -0.015 0.000 2.470 98 L HA 0.568 4.909 4.340 0.002 0.000 0.268 98 L C -1.659 175.194 176.870 -0.028 0.000 0.964 98 L CA -0.199 54.625 54.840 -0.028 0.000 0.839 98 L CB 2.126 44.143 42.059 -0.071 0.000 1.276 98 L HN 0.595 nan 8.230 nan 0.000 0.403 99 D N 5.285 125.687 120.400 0.002 0.000 2.344 99 D HA 0.546 5.187 4.640 0.002 0.000 0.239 99 D C -0.745 175.591 176.300 0.060 0.000 1.064 99 D CA -0.013 54.010 54.000 0.039 0.000 0.829 99 D CB 2.155 42.982 40.800 0.044 0.000 1.129 99 D HN 0.216 nan 8.370 nan 0.000 0.506 100 I N 1.192 121.841 120.570 0.131 0.000 2.474 100 I HA 0.305 4.476 4.170 0.002 0.000 0.294 100 I C 0.234 176.565 176.117 0.358 0.000 1.005 100 I CA -0.264 61.146 61.300 0.183 0.000 1.113 100 I CB 2.166 40.225 38.000 0.099 0.000 1.289 100 I HN 0.057 nan 8.210 nan 0.000 0.436 101 T N 5.468 120.205 114.554 0.305 0.000 2.881 101 T HA 0.459 4.810 4.350 0.002 0.000 0.290 101 T C -1.100 173.796 174.700 0.326 0.000 1.000 101 T CA -0.375 61.914 62.100 0.315 0.000 0.978 101 T CB 1.016 70.021 68.868 0.228 0.000 0.997 101 T HN 0.253 nan 8.240 nan 0.000 0.443 102 F N 3.637 123.683 119.950 0.160 0.000 2.443 102 F HA 0.763 5.290 4.527 0.001 0.000 0.335 102 F C -0.120 175.531 175.800 -0.247 0.000 1.104 102 F CA -1.344 56.652 58.000 -0.006 0.000 1.013 102 F CB 0.919 40.056 39.000 0.228 0.000 1.136 102 F HN 0.286 nan 8.300 nan 0.000 0.470 103 R N 4.589 124.219 120.500 -1.451 0.000 2.483 103 R HA 0.322 4.663 4.340 0.002 0.000 0.303 103 R C -1.624 173.867 176.300 -1.349 0.000 0.987 103 R CA -0.238 55.032 56.100 -1.384 0.000 0.881 103 R CB 1.425 30.662 30.300 -1.771 0.000 1.177 103 R HN 0.750 nan 8.270 nan 0.000 0.451 104 S N 3.345 118.475 115.700 -0.951 0.000 2.437 104 S HA 0.354 4.825 4.470 0.002 0.000 0.305 104 S C -0.201 174.276 174.600 -0.205 0.000 1.109 104 S CA -0.685 57.232 58.200 -0.472 0.000 1.099 104 S CB 0.684 63.783 63.200 -0.168 0.000 1.004 104 S HN 0.645 nan 8.310 nan 0.000 0.475 105 D N 3.265 123.603 120.400 -0.103 0.000 2.469 105 D HA 0.072 4.713 4.640 0.002 0.000 0.278 105 D C 1.378 177.675 176.300 -0.005 0.000 1.231 105 D CA -0.418 53.560 54.000 -0.036 0.000 1.075 105 D CB -0.441 40.343 40.800 -0.026 0.000 1.121 105 D HN 0.642 nan 8.370 nan 0.000 0.571 106 Y N -0.801 119.507 120.300 0.013 0.000 2.333 106 Y HA 0.090 4.641 4.550 0.002 0.000 0.290 106 Y C 0.395 176.297 175.900 0.003 0.000 1.144 106 Y CA 0.610 58.715 58.100 0.008 0.000 1.228 106 Y CB -0.345 38.118 38.460 0.006 0.000 0.985 106 Y HN 0.400 nan 8.280 nan 0.000 0.542 107 S N -0.325 115.088 115.700 -0.478 0.000 2.550 107 S HA 0.473 4.944 4.470 0.002 0.000 0.270 107 S C -1.580 172.874 174.600 -0.243 0.000 1.145 107 S CA -1.103 56.935 58.200 -0.269 0.000 0.852 107 S CB 1.716 64.797 63.200 -0.198 0.000 1.119 107 S HN 0.266 nan 8.310 nan 0.000 0.465 108 N N 1.240 119.876 118.700 -0.107 0.000 2.372 108 N HA 0.317 5.058 4.740 0.002 0.000 0.285 108 N C 0.691 176.165 175.510 -0.060 0.000 1.008 108 N CA -0.516 52.519 53.050 -0.025 0.000 0.880 108 N CB 1.955 40.431 38.487 -0.018 0.000 1.239 108 N HN 0.925 nan 8.380 nan 0.000 0.484 109 E N 1.828 122.046 120.200 0.031 0.000 2.097 109 E HA -0.151 4.200 4.350 0.002 0.000 0.196 109 E C -0.323 176.176 176.600 -0.168 0.000 1.000 109 E CA 1.557 57.948 56.400 -0.014 0.000 0.804 109 E CB 0.396 30.174 29.700 0.130 0.000 0.740 109 E HN 0.457 nan 8.360 nan 0.000 0.454 110 K N -1.151 118.964 120.400 -0.476 0.000 2.430 110 K HA 0.357 4.678 4.320 0.002 0.000 0.268 110 K C -2.743 173.311 176.600 -0.910 0.000 1.043 110 K CA -2.007 53.876 56.287 -0.674 0.000 0.899 110 K CB 1.891 33.972 32.500 -0.699 0.000 1.472 110 K HN -0.253 nan 8.250 nan 0.000 0.451 111 P HA 0.200 nan 4.420 nan 0.000 0.256 111 P C -1.162 175.855 177.300 -0.472 0.000 1.689 111 P CA -0.137 62.681 63.100 -0.468 0.000 1.124 111 P CB -0.260 31.282 31.700 -0.264 0.000 1.766 112 F N 0.983 120.785 119.950 -0.246 0.000 2.456 112 F HA 0.100 4.628 4.527 0.002 0.000 0.358 112 F C 2.021 177.770 175.800 -0.085 0.000 1.095 112 F CA -0.054 57.853 58.000 -0.155 0.000 1.216 112 F CB 0.189 39.096 39.000 -0.154 0.000 1.125 112 F HN 0.159 nan 8.300 nan 0.000 0.549 113 T N -0.155 114.589 114.554 0.315 0.000 3.148 113 T HA 0.427 4.778 4.350 0.002 0.000 0.253 113 T C 1.155 176.148 174.700 0.488 0.000 1.134 113 T CA 0.192 62.476 62.100 0.307 0.000 1.051 113 T CB -0.741 68.297 68.868 0.282 0.000 0.959 113 T HN 1.085 nan 8.240 nan 0.000 0.525 114 G N 1.966 111.146 108.800 0.632 0.000 2.498 114 G HA2 0.039 4.000 3.960 0.002 0.000 0.245 114 G HA3 0.039 4.000 3.960 0.002 0.000 0.245 114 G C -0.462 174.599 174.900 0.268 0.000 1.204 114 G CA -0.068 45.258 45.100 0.377 0.000 0.933 114 G HN 1.295 nan 8.290 nan 0.000 0.574 115 F N -0.519 119.368 119.950 -0.105 0.000 2.686 115 F HA 0.892 5.420 4.527 0.002 0.000 0.311 115 F C -0.930 174.570 175.800 -0.499 0.000 1.128 115 F CA -0.483 57.436 58.000 -0.134 0.000 0.946 115 F CB 1.920 40.800 39.000 -0.200 0.000 1.336 115 F HN 0.909 nan 8.300 nan 0.000 0.457 116 E N 1.775 121.699 120.200 -0.460 0.000 2.292 116 E HA 0.771 5.122 4.350 0.002 0.000 0.272 116 E C -1.919 174.612 176.600 -0.115 0.000 0.881 116 E CA -1.016 54.918 56.400 -0.777 0.000 0.754 116 E CB 2.154 31.340 29.700 -0.857 0.000 1.201 116 E HN 1.190 nan 8.360 nan 0.000 0.425 117 A N 3.330 125.921 122.820 -0.382 0.000 2.527 117 A HA 0.845 5.166 4.320 0.002 0.000 0.293 117 A C -1.731 175.461 177.584 -0.655 0.000 1.117 117 A CA -0.621 51.183 52.037 -0.388 0.000 0.723 117 A CB 0.949 19.617 19.000 -0.553 0.000 1.313 117 A HN 0.497 nan 8.150 nan 0.000 0.411 118 F N -0.262 119.326 119.950 -0.603 0.000 2.588 118 F HA 0.677 5.205 4.527 0.002 0.000 0.310 118 F C -0.478 174.943 175.800 -0.632 0.000 1.082 118 F CA -0.285 57.346 58.000 -0.614 0.000 0.929 118 F CB 2.225 40.846 39.000 -0.632 0.000 1.254 118 F HN 0.705 nan 8.300 nan 0.000 0.455 119 Y N 0.191 120.389 120.300 -0.170 0.000 2.588 119 Y HA 0.954 5.505 4.550 0.001 0.000 0.343 119 Y C -1.445 174.513 175.900 0.097 0.000 1.065 119 Y CA -2.001 56.039 58.100 -0.101 0.000 1.038 119 Y CB 1.522 39.909 38.460 -0.121 0.000 1.297 119 Y HN 0.836 nan 8.280 nan 0.000 0.467 120 A N 1.299 124.312 122.820 0.322 0.000 2.566 120 A HA 0.833 5.154 4.320 0.002 0.000 0.297 120 A C -1.330 176.448 177.584 0.324 0.000 1.059 120 A CA -0.500 51.724 52.037 0.311 0.000 0.691 120 A CB 0.831 19.955 19.000 0.207 0.000 1.282 120 A HN 1.688 nan 8.150 nan 0.000 0.401 121 A N 1.376 124.380 122.820 0.308 0.000 2.354 121 A HA 0.678 4.999 4.320 0.002 0.000 0.269 121 A C 0.114 177.874 177.584 0.292 0.000 1.109 121 A CA 0.364 52.565 52.037 0.273 0.000 0.800 121 A CB 0.042 19.149 19.000 0.178 0.000 1.045 121 A HN 1.147 nan 8.150 nan 0.000 0.489 122 E N 1.131 121.537 120.200 0.344 0.000 2.408 122 E HA 0.458 4.809 4.350 0.002 0.000 0.275 122 E C -1.454 175.343 176.600 0.328 0.000 0.935 122 E CA -0.929 55.664 56.400 0.322 0.000 0.775 122 E CB 1.107 30.954 29.700 0.245 0.000 1.277 122 E HN 0.433 nan 8.360 nan 0.000 0.455 123 D N 1.404 121.924 120.400 0.200 0.000 2.424 123 D HA 0.151 4.792 4.640 0.002 0.000 0.244 123 D C -0.618 175.619 176.300 -0.104 0.000 1.134 123 D CA -0.055 53.886 54.000 -0.099 0.000 0.881 123 D CB 0.575 41.322 40.800 -0.088 0.000 1.191 123 D HN 0.430 nan 8.370 nan 0.000 0.445 124 I N 2.822 123.275 120.570 -0.196 0.000 2.395 124 I HA 0.083 4.254 4.170 0.002 0.000 0.289 124 I C 0.285 176.292 176.117 -0.184 0.000 1.023 124 I CA -0.356 60.850 61.300 -0.157 0.000 1.350 124 I CB 1.088 38.996 38.000 -0.154 0.000 1.409 124 I HN 0.355 nan 8.210 nan 0.000 0.507 125 D N 6.969 127.270 120.400 -0.166 0.000 2.500 125 D HA 0.017 4.658 4.640 0.002 0.000 0.219 125 D C 0.931 177.098 176.300 -0.221 0.000 1.137 125 D CA -0.344 53.554 54.000 -0.169 0.000 0.946 125 D CB 0.706 41.428 40.800 -0.129 0.000 1.022 125 D HN 0.461 nan 8.370 nan 0.000 0.518 126 E N 1.656 121.674 120.200 -0.303 0.000 2.505 126 E HA -0.077 4.274 4.350 0.002 0.000 0.197 126 E C 0.853 177.154 176.600 -0.499 0.000 1.111 126 E CA -0.018 56.100 56.400 -0.470 0.000 0.887 126 E CB -0.697 28.555 29.700 -0.746 0.000 0.913 126 E HN 0.343 nan 8.360 nan 0.000 0.517 127 c N 0.289 118.706 118.600 -0.305 0.000 2.634 127 c HA 0.099 4.670 4.570 0.002 0.000 0.268 127 c C 1.111 175.099 174.090 -0.170 0.000 1.322 127 c CA -0.322 55.878 56.329 -0.215 0.000 1.737 127 c CB -0.601 41.830 42.510 -0.131 0.000 1.976 127 c HN 0.327 nan 8.230 nan 0.000 0.547 128 Q N 1.112 120.808 119.800 -0.173 0.000 2.296 128 Q HA 0.486 4.827 4.340 0.002 0.000 0.262 128 Q C -0.858 175.058 176.000 -0.140 0.000 0.981 128 Q CA 0.733 56.453 55.803 -0.139 0.000 0.905 128 Q CB 0.618 29.274 28.738 -0.135 0.000 1.186 128 Q HN 0.263 nan 8.270 nan 0.000 0.399 129 V N 2.863 122.710 119.914 -0.112 0.000 2.925 129 V HA 0.815 4.936 4.120 0.002 0.000 0.311 129 V C -0.633 175.413 176.094 -0.079 0.000 1.104 129 V CA -0.694 61.546 62.300 -0.099 0.000 0.954 129 V CB 2.076 33.842 31.823 -0.095 0.000 1.022 129 V HN 0.963 nan 8.190 nan 0.000 0.427 130 A N 4.741 127.519 122.820 -0.071 0.000 2.366 130 A HA 0.678 4.999 4.320 0.002 0.000 0.249 130 A C -2.494 175.060 177.584 -0.050 0.000 1.084 130 A CA -1.213 50.789 52.037 -0.058 0.000 0.794 130 A CB -0.244 18.724 19.000 -0.053 0.000 1.034 130 A HN 0.664 nan 8.150 nan 0.000 0.491 131 P HA 0.232 nan 4.420 nan 0.000 0.260 131 P C 0.887 178.166 177.300 -0.035 0.000 1.185 131 P CA 1.985 65.062 63.100 -0.038 0.000 0.763 131 P CB 0.384 32.064 31.700 -0.034 0.000 0.776 132 G N 1.867 110.647 108.800 -0.034 0.000 2.175 132 G HA2 -0.214 3.747 3.960 0.002 0.000 0.244 132 G HA3 -0.214 3.747 3.960 0.002 0.000 0.244 132 G C -0.028 174.852 174.900 -0.033 0.000 0.982 132 G CA -0.343 44.738 45.100 -0.031 0.000 0.641 132 G HN 0.540 nan 8.290 nan 0.000 0.527 133 E N 0.204 120.381 120.200 -0.039 0.000 2.222 133 E HA 0.642 4.993 4.350 0.002 0.000 0.272 133 E C 0.643 177.217 176.600 -0.044 0.000 0.982 133 E CA -0.348 56.027 56.400 -0.041 0.000 0.842 133 E CB 1.493 31.164 29.700 -0.047 0.000 1.144 133 E HN 0.640 nan 8.360 nan 0.000 0.397 134 A N 3.445 126.240 122.820 -0.041 0.000 2.546 134 A HA 0.161 4.482 4.320 0.002 0.000 0.243 134 A C -2.125 175.428 177.584 -0.050 0.000 1.063 134 A CA -0.830 51.182 52.037 -0.041 0.000 0.757 134 A CB -0.569 18.409 19.000 -0.036 0.000 0.991 134 A HN 0.299 nan 8.150 nan 0.000 0.503 135 P HA 0.077 nan 4.420 nan 0.000 0.268 135 P C 1.279 178.545 177.300 -0.056 0.000 1.204 135 P CA 0.375 63.441 63.100 -0.056 0.000 0.768 135 P CB 0.700 32.370 31.700 -0.050 0.000 0.842 136 T N 0.716 115.225 114.554 -0.076 0.000 2.929 136 T HA -0.073 4.278 4.350 0.002 0.000 0.271 136 T C 0.493 175.197 174.700 0.007 0.000 1.085 136 T CA 0.987 63.044 62.100 -0.071 0.000 1.125 136 T CB -0.415 68.341 68.868 -0.187 0.000 0.874 136 T HN 0.385 nan 8.240 nan 0.000 0.494 137 c N 0.887 119.484 118.600 -0.006 0.000 2.707 137 c HA 0.548 5.119 4.570 0.002 0.000 0.313 137 c C 1.336 175.415 174.090 -0.018 0.000 1.209 137 c CA -0.722 55.612 56.329 0.008 0.000 1.635 137 c CB 1.829 44.337 42.510 -0.003 0.000 2.206 137 c HN 0.530 nan 8.230 nan 0.000 0.485 138 D N -0.095 120.291 120.400 -0.022 0.000 2.084 138 D HA -0.097 4.544 4.640 0.002 0.000 0.196 138 D C 1.447 177.792 176.300 0.076 0.000 0.985 138 D CA 2.127 56.116 54.000 -0.018 0.000 0.826 138 D CB 0.190 40.931 40.800 -0.098 0.000 0.978 138 D HN 0.717 nan 8.370 nan 0.000 0.456 139 H N -1.696 117.246 119.070 -0.213 0.000 2.429 139 H HA 0.370 4.927 4.556 0.002 0.000 0.303 139 H C 0.162 175.215 175.328 -0.459 0.000 1.201 139 H CA 0.469 56.285 56.048 -0.387 0.000 1.776 139 H CB -0.313 29.195 29.762 -0.424 0.000 1.505 139 H HN 0.120 nan 8.280 nan 0.000 0.631 140 H N -1.238 117.828 119.070 -0.007 0.000 2.495 140 H HA 0.405 4.962 4.556 0.002 0.000 0.348 140 H C -0.866 174.222 175.328 -0.400 0.000 1.113 140 H CA -0.681 55.247 56.048 -0.200 0.000 1.195 140 H CB 2.160 31.806 29.762 -0.194 0.000 1.521 140 H HN 0.250 nan 8.280 nan 0.000 0.509 141 c N 4.562 122.995 118.600 -0.278 0.000 2.303 141 c HA 0.353 4.924 4.570 0.002 0.000 0.326 141 c C -0.791 173.023 174.090 -0.460 0.000 1.285 141 c CA -0.457 55.689 56.329 -0.304 0.000 1.675 141 c CB -0.632 41.808 42.510 -0.117 0.000 2.289 141 c HN 0.797 nan 8.230 nan 0.000 0.512 142 H N 4.061 123.012 119.070 -0.198 0.000 2.708 142 H HA 0.316 4.873 4.556 0.002 0.000 0.320 142 H C -0.471 174.724 175.328 -0.222 0.000 0.991 142 H CA -0.163 55.683 56.048 -0.337 0.000 1.243 142 H CB 1.230 30.493 29.762 -0.831 0.000 1.446 142 H HN 0.740 nan 8.280 nan 0.000 0.502 143 N N 3.028 121.739 118.700 0.018 0.000 2.456 143 N HA 0.155 4.896 4.740 0.002 0.000 0.288 143 N C -0.502 175.036 175.510 0.046 0.000 1.059 143 N CA -0.351 52.694 53.050 -0.009 0.000 0.946 143 N CB 1.062 39.518 38.487 -0.052 0.000 1.150 143 N HN 0.730 nan 8.380 nan 0.000 0.479 144 H N 1.214 120.306 119.070 0.036 0.000 2.943 144 H HA 0.356 4.913 4.556 0.002 0.000 0.323 144 H C -0.832 174.473 175.328 -0.038 0.000 1.296 144 H CA -0.951 55.103 56.048 0.011 0.000 1.155 144 H CB 0.419 30.209 29.762 0.046 0.000 1.882 144 H HN 0.292 nan 8.280 nan 0.000 0.553 145 L N 1.060 122.345 121.223 0.104 0.000 2.477 145 L HA 0.182 4.523 4.340 0.002 0.000 0.272 145 L C 1.378 178.246 176.870 -0.003 0.000 1.157 145 L CA 1.458 56.302 54.840 0.007 0.000 0.889 145 L CB 0.368 42.466 42.059 0.066 0.000 1.158 145 L HN 1.147 nan 8.230 nan 0.000 0.473 146 G N 2.038 110.598 108.800 -0.400 0.000 2.199 146 G HA2 -0.138 3.823 3.960 0.002 0.000 0.254 146 G HA3 -0.138 3.823 3.960 0.002 0.000 0.254 146 G C 0.316 175.109 174.900 -0.179 0.000 0.982 146 G CA -0.108 44.809 45.100 -0.305 0.000 0.632 146 G HN 1.194 nan 8.290 nan 0.000 0.529 147 G N -1.090 107.473 108.800 -0.395 0.000 2.500 147 G HA2 0.881 4.842 3.960 0.002 0.000 0.299 147 G HA3 0.881 4.842 3.960 0.002 0.000 0.299 147 G C -0.928 173.682 174.900 -0.482 0.000 1.242 147 G CA 0.110 45.039 45.100 -0.286 0.000 0.859 147 G HN 1.778 nan 8.290 nan 0.000 0.481 148 F N -1.570 118.193 119.950 -0.311 0.000 2.807 148 F HA 0.818 5.346 4.527 0.002 0.000 0.316 148 F C -1.645 174.282 175.800 0.212 0.000 1.162 148 F CA -1.835 56.089 58.000 -0.127 0.000 0.910 148 F CB 0.869 39.771 39.000 -0.164 0.000 1.314 148 F HN 1.297 nan 8.300 nan 0.000 0.454 149 Y N -1.171 119.037 120.300 -0.153 0.000 2.713 149 Y HA 0.760 5.311 4.550 0.002 0.000 0.335 149 Y C -1.609 174.310 175.900 0.030 0.000 1.222 149 Y CA -1.983 55.966 58.100 -0.251 0.000 1.061 149 Y CB 0.708 39.118 38.460 -0.083 0.000 1.314 149 Y HN 0.952 nan 8.280 nan 0.000 0.453 150 c N 1.732 120.416 118.600 0.140 0.000 2.399 150 c HA 0.947 5.518 4.570 0.002 0.000 0.348 150 c C 0.004 174.233 174.090 0.230 0.000 1.183 150 c CA -0.007 56.373 56.329 0.085 0.000 2.023 150 c CB 1.361 43.912 42.510 0.069 0.000 2.361 150 c HN 0.966 nan 8.230 nan 0.000 0.521 151 S N -0.131 115.670 115.700 0.168 0.000 2.651 151 S HA 0.796 5.267 4.470 0.002 0.000 0.279 151 S C -1.083 173.642 174.600 0.209 0.000 1.148 151 S CA -0.571 57.796 58.200 0.278 0.000 0.837 151 S CB 0.791 64.288 63.200 0.495 0.000 1.138 151 S HN 0.826 nan 8.310 nan 0.000 0.478 152 c N 1.034 119.764 118.600 0.216 0.000 2.562 152 c HA 0.684 5.255 4.570 0.002 0.000 0.332 152 c C 0.846 175.116 174.090 0.299 0.000 1.201 152 c CA -0.917 55.530 56.329 0.197 0.000 1.803 152 c CB 1.176 43.746 42.510 0.100 0.000 2.328 152 c HN 0.961 nan 8.230 nan 0.000 0.500 153 R N 0.880 121.569 120.500 0.315 0.000 2.801 153 R HA 0.429 4.770 4.340 0.002 0.000 0.273 153 R C 0.333 176.811 176.300 0.296 0.000 1.080 153 R CA -0.078 56.151 56.100 0.215 0.000 1.197 153 R CB 0.215 30.491 30.300 -0.041 0.000 1.109 153 R HN 0.889 nan 8.270 nan 0.000 0.535 154 A N 0.365 123.331 122.820 0.245 0.000 2.511 154 A HA 0.384 4.705 4.320 0.002 0.000 0.242 154 A C 1.173 178.925 177.584 0.281 0.000 1.069 154 A CA 0.703 52.870 52.037 0.217 0.000 0.763 154 A CB -0.184 18.903 19.000 0.145 0.000 1.001 154 A HN 0.879 nan 8.150 nan 0.000 0.498 155 G N 0.204 109.120 108.800 0.193 0.000 2.194 155 G HA2 -0.219 3.742 3.960 0.002 0.000 0.236 155 G HA3 -0.219 3.742 3.960 0.002 0.000 0.236 155 G C -0.041 174.850 174.900 -0.014 0.000 0.987 155 G CA 0.621 45.768 45.100 0.078 0.000 0.635 155 G HN 0.842 nan 8.290 nan 0.000 0.520 156 Y N -1.139 119.207 120.300 0.075 0.000 2.650 156 Y HA 0.785 5.336 4.550 0.002 0.000 0.331 156 Y C 0.335 176.259 175.900 0.039 0.000 1.082 156 Y CA -1.148 56.985 58.100 0.055 0.000 1.171 156 Y CB 2.282 40.782 38.460 0.066 0.000 1.326 156 Y HN 0.172 nan 8.280 nan 0.000 0.513 157 V N 1.719 121.749 119.914 0.193 0.000 2.932 157 V HA 0.229 4.350 4.120 0.002 0.000 0.307 157 V C -1.172 174.974 176.094 0.087 0.000 1.147 157 V CA -0.972 61.395 62.300 0.111 0.000 0.951 157 V CB 2.466 34.329 31.823 0.066 0.000 1.031 157 V HN 0.484 nan 8.190 nan 0.000 0.426 158 L N 4.911 126.178 121.223 0.073 0.000 2.513 158 L HA 0.223 4.564 4.340 0.002 0.000 0.272 158 L C 0.537 177.456 176.870 0.082 0.000 1.187 158 L CA 0.747 55.629 54.840 0.071 0.000 0.895 158 L CB -0.019 42.081 42.059 0.070 0.000 1.147 158 L HN 0.765 nan 8.230 nan 0.000 0.483 159 H N 5.031 124.098 119.070 -0.004 0.000 2.671 159 H HA 0.145 4.702 4.556 0.002 0.000 0.372 159 H C 0.845 176.172 175.328 -0.001 0.000 1.227 159 H CA -0.012 56.034 56.048 -0.003 0.000 1.426 159 H CB 0.908 30.665 29.762 -0.009 0.000 1.480 159 H HN 0.611 nan 8.280 nan 0.000 0.611 160 R N 1.180 121.445 120.500 -0.391 0.000 2.159 160 R HA -0.159 4.182 4.340 0.002 0.000 0.237 160 R C 1.324 177.703 176.300 0.131 0.000 1.131 160 R CA 1.449 57.470 56.100 -0.132 0.000 0.982 160 R CB -0.299 29.858 30.300 -0.238 0.000 0.868 160 R HN 0.633 nan 8.270 nan 0.000 0.453 161 N N 0.990 119.982 118.700 0.488 0.000 2.571 161 N HA -0.124 4.617 4.740 0.002 0.000 0.189 161 N C 0.171 175.757 175.510 0.126 0.000 1.154 161 N CA 0.449 53.644 53.050 0.242 0.000 0.907 161 N CB 0.031 38.599 38.487 0.134 0.000 0.977 161 N HN -0.013 nan 8.380 nan 0.000 0.449 162 K N -1.447 119.026 120.400 0.121 0.000 3.472 162 K HA -0.244 4.077 4.320 0.002 0.000 0.315 162 K C 0.745 177.380 176.600 0.059 0.000 1.320 162 K CA 1.253 57.580 56.287 0.065 0.000 0.962 162 K CB -1.256 31.260 32.500 0.026 0.000 1.251 162 K HN 0.642 nan 8.250 nan 0.000 0.443 163 R N -0.023 120.509 120.500 0.054 0.000 2.622 163 R HA 0.057 4.398 4.340 0.002 0.000 0.180 163 R C -0.112 176.172 176.300 -0.026 0.000 0.813 163 R CA 0.322 56.437 56.100 0.025 0.000 1.049 163 R CB 0.386 30.701 30.300 0.025 0.000 1.438 163 R HN 0.017 nan 8.270 nan 0.000 0.636 164 T N 1.357 115.878 114.554 -0.054 0.000 2.908 164 T HA 0.077 4.428 4.350 0.002 0.000 0.301 164 T C -0.366 174.290 174.700 -0.073 0.000 1.019 164 T CA 0.318 62.353 62.100 -0.107 0.000 1.152 164 T CB 0.342 69.065 68.868 -0.241 0.000 0.966 164 T HN 0.256 nan 8.240 nan 0.000 0.540 165 c N 4.802 123.280 118.600 -0.204 0.000 2.273 165 c HA 0.606 5.177 4.570 0.002 0.000 0.328 165 c C 0.721 174.809 174.090 -0.004 0.000 1.275 165 c CA -0.978 55.203 56.329 -0.247 0.000 1.704 165 c CB -0.462 41.490 42.510 -0.930 0.000 2.326 165 c HN 0.969 nan 8.230 nan 0.000 0.517 166 S N 2.039 117.825 115.700 0.143 0.000 2.473 166 S HA 0.514 4.985 4.470 0.002 0.000 0.307 166 S C -0.567 174.109 174.600 0.126 0.000 1.094 166 S CA -0.776 57.531 58.200 0.178 0.000 1.070 166 S CB 0.911 64.178 63.200 0.113 0.000 1.019 166 S HN 0.849 nan 8.310 nan 0.000 0.480 167 E N 2.158 122.317 120.200 -0.069 0.000 2.481 167 E HA 0.121 4.472 4.350 0.002 0.000 0.263 167 E C -0.201 176.263 176.600 -0.227 0.000 0.992 167 E CA -0.117 55.997 56.400 -0.476 0.000 0.938 167 E CB 0.424 29.881 29.700 -0.405 0.000 0.933 167 E HN 0.747 nan 8.360 nan 0.000 0.453 168 Q N 0.000 119.656 119.800 -0.240 0.000 2.315 168 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 168 Q CA 0.000 55.735 55.803 -0.113 0.000 1.022 168 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 168 Q HN 0.000 nan 8.270 nan 0.000 0.481