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 1tyj_1_A DATA FIRST_RESID 2 DATA SEQUENCE GSVLTAIDND KVAVGDKVTL TINVDKITNF SGYQFNIKYN TTYLQPWDTI DATA SEQUENCE ADEAYTDSTM PDYGTLLQGR FNATDMSKHN LSQGVLNFGR LYMNLSAYRA DATA SEQUENCE SGKPESTGAV AKVTFKVIKE IPAEGIKLAT FENGSSMNNA VDGTMLFDWD DATA SEQUENCE GNMYSSSAYK VVQPGLIYPK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 2 G C 0.000 174.879 174.900 -0.035 0.000 0.946 2 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 3 S N -1.791 113.862 115.700 -0.077 0.000 2.570 3 S HA 0.677 5.150 4.470 0.005 0.000 0.270 3 S C -1.085 173.448 174.600 -0.111 0.000 1.149 3 S CA -0.618 57.561 58.200 -0.034 0.000 0.837 3 S CB 1.854 65.021 63.200 -0.056 0.000 1.124 3 S HN 0.920 nan 8.310 nan 0.000 0.465 4 V N 2.912 122.766 119.914 -0.101 0.000 2.427 4 V HA 0.722 4.845 4.120 0.005 0.000 0.286 4 V C -0.230 175.730 176.094 -0.223 0.000 1.034 4 V CA -0.447 61.713 62.300 -0.234 0.000 0.893 4 V CB 0.671 32.257 31.823 -0.395 0.000 0.982 4 V HN 0.781 nan 8.190 nan 0.000 0.452 5 L N 2.939 124.066 121.223 -0.160 0.000 2.568 5 L HA 1.032 5.375 4.340 0.005 0.000 0.257 5 L C -0.535 176.328 176.870 -0.011 0.000 1.024 5 L CA -0.595 54.199 54.840 -0.076 0.000 0.854 5 L CB 2.568 44.594 42.059 -0.055 0.000 1.460 5 L HN 0.626 nan 8.230 nan 0.000 0.409 6 T N -1.585 112.992 114.554 0.038 0.000 2.887 6 T HA 0.938 5.291 4.350 0.005 0.000 0.292 6 T C -0.639 174.089 174.700 0.046 0.000 1.087 6 T CA -0.277 61.864 62.100 0.068 0.000 1.009 6 T CB 1.957 70.900 68.868 0.126 0.000 1.203 6 T HN 1.304 nan 8.240 nan 0.000 0.518 7 A N 1.163 124.013 122.820 0.049 0.000 2.449 7 A HA 0.797 5.120 4.320 0.005 0.000 0.302 7 A C -0.928 176.682 177.584 0.043 0.000 1.048 7 A CA -0.998 51.062 52.037 0.039 0.000 0.708 7 A CB 1.075 20.095 19.000 0.033 0.000 1.274 7 A HN 0.906 nan 8.150 nan 0.000 0.410 8 I N 2.188 122.779 120.570 0.035 0.000 2.378 8 I HA 0.249 4.422 4.170 0.005 0.000 0.291 8 I C 0.552 176.688 176.117 0.032 0.000 0.992 8 I CA -0.684 60.636 61.300 0.033 0.000 1.154 8 I CB 2.029 40.040 38.000 0.018 0.000 1.315 8 I HN 0.929 nan 8.210 nan 0.000 0.448 9 D N 4.801 125.221 120.400 0.034 0.000 2.103 9 D HA -0.118 4.525 4.640 0.005 0.000 0.199 9 D C 0.029 176.344 176.300 0.024 0.000 0.978 9 D CA 1.085 55.102 54.000 0.028 0.000 0.829 9 D CB -0.081 40.736 40.800 0.028 0.000 0.981 9 D HN 0.602 nan 8.370 nan 0.000 0.464 10 N N 0.174 118.888 118.700 0.024 0.000 2.500 10 N HA 0.095 4.838 4.740 0.005 0.000 0.291 10 N C -0.600 174.927 175.510 0.027 0.000 1.092 10 N CA -0.499 52.564 53.050 0.023 0.000 0.890 10 N CB 2.378 40.875 38.487 0.015 0.000 1.466 10 N HN -0.171 nan 8.380 nan 0.000 0.507 11 D N 1.155 121.584 120.400 0.048 0.000 2.221 11 D HA -0.071 4.572 4.640 0.005 0.000 0.204 11 D C -0.224 176.150 176.300 0.122 0.000 0.982 11 D CA 1.400 55.457 54.000 0.095 0.000 0.857 11 D CB 0.476 41.359 40.800 0.138 0.000 0.934 11 D HN 0.471 nan 8.370 nan 0.000 0.475 12 K N 0.637 121.083 120.400 0.077 0.000 2.358 12 K HA 0.377 4.701 4.320 0.005 0.000 0.260 12 K C -0.614 176.004 176.600 0.029 0.000 0.956 12 K CA -0.496 55.835 56.287 0.072 0.000 0.834 12 K CB 2.837 35.365 32.500 0.046 0.000 1.102 12 K HN -0.179 nan 8.250 nan 0.000 0.431 13 V N -0.935 118.990 119.914 0.018 0.000 2.925 13 V HA 0.879 5.003 4.120 0.005 0.000 0.311 13 V C -0.632 175.458 176.094 -0.007 0.000 1.104 13 V CA -1.103 61.194 62.300 -0.005 0.000 0.954 13 V CB 1.668 33.479 31.823 -0.020 0.000 1.022 13 V HN 0.794 nan 8.190 nan 0.000 0.427 14 A N 2.373 125.184 122.820 -0.014 0.000 2.288 14 A HA 0.880 5.203 4.320 0.005 0.000 0.328 14 A C -0.107 177.465 177.584 -0.020 0.000 1.123 14 A CA -0.885 51.144 52.037 -0.013 0.000 0.861 14 A CB 1.571 20.562 19.000 -0.015 0.000 1.272 14 A HN 1.360 nan 8.150 nan 0.000 0.490 15 V N 0.939 120.845 119.914 -0.014 0.000 2.617 15 V HA 0.386 4.509 4.120 0.005 0.000 0.304 15 V C 1.591 177.656 176.094 -0.048 0.000 1.040 15 V CA 2.045 64.333 62.300 -0.020 0.000 1.149 15 V CB 0.160 31.978 31.823 -0.007 0.000 0.914 15 V HN 1.998 nan 8.190 nan 0.000 0.487 16 G N 3.701 112.454 108.800 -0.079 0.000 2.234 16 G HA2 -0.190 3.773 3.960 0.005 0.000 0.235 16 G HA3 -0.190 3.773 3.960 0.005 0.000 0.235 16 G C 0.006 174.815 174.900 -0.153 0.000 0.997 16 G CA 0.074 45.096 45.100 -0.130 0.000 0.623 16 G HN 0.665 nan 8.290 nan 0.000 0.514 17 D N 1.188 121.525 120.400 -0.105 0.000 2.357 17 D HA 0.509 5.152 4.640 0.005 0.000 0.242 17 D C 0.618 176.845 176.300 -0.120 0.000 1.153 17 D CA 0.268 54.209 54.000 -0.097 0.000 0.918 17 D CB 0.610 41.377 40.800 -0.055 0.000 1.181 17 D HN 0.153 nan 8.370 nan 0.000 0.435 18 K N 0.369 120.705 120.400 -0.107 0.000 2.164 18 K HA 0.573 4.896 4.320 0.005 0.000 0.258 18 K C -0.849 175.739 176.600 -0.020 0.000 0.951 18 K CA -0.883 55.351 56.287 -0.089 0.000 0.844 18 K CB 2.430 34.870 32.500 -0.101 0.000 1.099 18 K HN 0.184 nan 8.250 nan 0.000 0.435 19 V N 1.597 121.529 119.914 0.030 0.000 2.709 19 V HA 0.473 4.596 4.120 0.005 0.000 0.308 19 V C -1.180 174.981 176.094 0.111 0.000 1.062 19 V CA -0.296 62.036 62.300 0.054 0.000 0.901 19 V CB 2.198 34.041 31.823 0.034 0.000 1.003 19 V HN 0.792 nan 8.190 nan 0.000 0.425 20 T N 7.576 122.178 114.554 0.080 0.000 2.779 20 T HA 0.502 4.856 4.350 0.005 0.000 0.280 20 T C -0.673 174.083 174.700 0.094 0.000 0.987 20 T CA -0.187 61.960 62.100 0.079 0.000 0.966 20 T CB 1.229 70.123 68.868 0.043 0.000 0.933 20 T HN 0.625 nan 8.240 nan 0.000 0.442 21 L N 4.238 125.537 121.223 0.127 0.000 2.261 21 L HA 0.411 4.754 4.340 0.005 0.000 0.289 21 L C 0.117 177.044 176.870 0.095 0.000 1.059 21 L CA 0.214 55.125 54.840 0.118 0.000 0.816 21 L CB 0.457 42.621 42.059 0.175 0.000 1.191 21 L HN 0.579 nan 8.230 nan 0.000 0.431 22 T N 6.660 121.264 114.554 0.083 0.000 2.771 22 T HA 0.514 4.867 4.350 0.005 0.000 0.291 22 T C 0.071 174.830 174.700 0.099 0.000 0.954 22 T CA 0.007 62.159 62.100 0.086 0.000 1.045 22 T CB 0.375 69.283 68.868 0.066 0.000 0.917 22 T HN 0.383 nan 8.240 nan 0.000 0.484 23 I N 4.523 125.168 120.570 0.126 0.000 2.362 23 I HA 0.359 4.533 4.170 0.005 0.000 0.289 23 I C 0.061 176.222 176.117 0.073 0.000 0.994 23 I CA -0.861 60.517 61.300 0.131 0.000 1.158 23 I CB 1.064 39.195 38.000 0.219 0.000 1.315 23 I HN 0.483 nan 8.210 nan 0.000 0.451 24 N N 5.451 124.157 118.700 0.010 0.000 2.404 24 N HA 0.606 5.349 4.740 0.005 0.000 0.297 24 N C -0.703 174.730 175.510 -0.129 0.000 1.163 24 N CA -0.503 52.520 53.050 -0.046 0.000 0.864 24 N CB 2.792 41.256 38.487 -0.039 0.000 1.247 24 N HN 0.341 nan 8.380 nan 0.000 0.510 25 V N -2.050 117.732 119.914 -0.220 0.000 2.881 25 V HA 0.707 4.830 4.120 0.005 0.000 0.316 25 V C -0.624 175.323 176.094 -0.245 0.000 1.070 25 V CA -0.728 61.377 62.300 -0.325 0.000 0.976 25 V CB 1.832 33.264 31.823 -0.652 0.000 1.038 25 V HN 0.649 nan 8.190 nan 0.000 0.446 26 D N 0.827 121.092 120.400 -0.225 0.000 2.964 26 D HA 0.422 5.066 4.640 0.005 0.000 0.234 26 D C -0.374 175.826 176.300 -0.168 0.000 1.223 26 D CA -0.501 53.403 54.000 -0.159 0.000 0.889 26 D CB 1.683 42.418 40.800 -0.108 0.000 1.609 26 D HN 0.802 nan 8.370 nan 0.000 0.523 27 K N 2.418 122.734 120.400 -0.140 0.000 3.071 27 K HA -0.117 4.206 4.320 0.005 0.000 0.265 27 K C -0.378 176.103 176.600 -0.199 0.000 1.060 27 K CA 0.418 56.624 56.287 -0.134 0.000 0.767 27 K CB -0.987 31.450 32.500 -0.105 0.000 1.241 27 K HN 0.446 nan 8.250 nan 0.000 0.486 28 I N 1.971 122.401 120.570 -0.233 0.000 2.282 28 I HA 0.047 4.220 4.170 0.005 0.000 0.290 28 I C 0.837 176.887 176.117 -0.112 0.000 1.090 28 I CA 0.018 61.138 61.300 -0.299 0.000 1.231 28 I CB 0.533 38.316 38.000 -0.362 0.000 1.434 28 I HN -0.004 nan 8.210 nan 0.000 0.487 29 T N 6.349 120.832 114.554 -0.118 0.000 2.871 29 T HA -0.001 4.352 4.350 0.005 0.000 0.296 29 T C 0.946 175.651 174.700 0.007 0.000 0.998 29 T CA 0.353 62.435 62.100 -0.029 0.000 1.162 29 T CB -0.381 68.487 68.868 0.000 0.000 0.947 29 T HN 0.666 nan 8.240 nan 0.000 0.536 30 N N 0.273 118.838 118.700 -0.225 0.000 2.721 30 N HA -0.202 4.542 4.740 0.005 0.000 0.249 30 N C -0.318 175.151 175.510 -0.068 0.000 1.072 30 N CA -0.089 52.602 53.050 -0.598 0.000 0.710 30 N CB -1.419 36.342 38.487 -1.209 0.000 0.993 30 N HN 0.685 nan 8.380 nan 0.000 0.547 31 F N 1.560 121.533 119.950 0.038 0.000 2.612 31 F HA -0.026 4.504 4.527 0.005 0.000 0.389 31 F C 1.523 177.546 175.800 0.371 0.000 1.055 31 F CA 1.064 59.180 58.000 0.193 0.000 1.232 31 F CB 0.574 39.644 39.000 0.115 0.000 1.044 31 F HN 0.194 nan 8.300 nan 0.000 0.560 32 S N 3.388 118.930 115.700 -0.263 0.000 2.687 32 S HA 0.596 5.070 4.470 0.005 0.000 0.247 32 S C 0.249 174.499 174.600 -0.582 0.000 1.050 32 S CA 0.114 58.230 58.200 -0.139 0.000 1.063 32 S CB 0.392 63.787 63.200 0.325 0.000 1.039 32 S HN 1.220 nan 8.310 nan 0.000 0.580 33 G N 0.482 108.730 108.800 -0.920 0.000 2.340 33 G HA2 0.463 4.426 3.960 0.005 0.000 0.298 33 G HA3 0.463 4.426 3.960 0.005 0.000 0.298 33 G C -1.713 173.192 174.900 0.008 0.000 1.498 33 G CA -0.401 44.394 45.100 -0.507 0.000 0.847 33 G HN 0.825 nan 8.290 nan 0.000 0.594 34 Y N -1.675 118.615 120.300 -0.016 0.000 2.625 34 Y HA 0.881 5.434 4.550 0.005 0.000 0.338 34 Y C -0.807 174.997 175.900 -0.160 0.000 1.123 34 Y CA -1.280 56.812 58.100 -0.013 0.000 1.046 34 Y CB 1.910 40.209 38.460 -0.269 0.000 1.299 34 Y HN 0.736 nan 8.280 nan 0.000 0.464 35 Q N 1.832 121.551 119.800 -0.136 0.000 2.315 35 Q HA 0.578 4.922 4.340 0.005 0.000 0.273 35 Q C -2.315 173.693 176.000 0.013 0.000 1.053 35 Q CA -0.668 55.020 55.803 -0.192 0.000 0.817 35 Q CB 2.232 30.965 28.738 -0.008 0.000 1.326 35 Q HN 0.815 nan 8.270 nan 0.000 0.423 36 F N 1.864 121.846 119.950 0.053 0.000 2.532 36 F HA 0.473 5.003 4.527 0.004 0.000 0.321 36 F C 0.223 176.019 175.800 -0.007 0.000 1.089 36 F CA -1.088 56.933 58.000 0.035 0.000 0.926 36 F CB 1.984 40.924 39.000 -0.099 0.000 1.168 36 F HN 0.429 nan 8.300 nan 0.000 0.459 37 N N 4.077 122.984 118.700 0.345 0.000 2.443 37 N HA 0.516 5.259 4.740 0.005 0.000 0.269 37 N C -1.623 174.017 175.510 0.217 0.000 0.985 37 N CA -0.186 53.015 53.050 0.252 0.000 0.921 37 N CB 1.226 39.840 38.487 0.211 0.000 1.195 37 N HN 0.578 nan 8.380 nan 0.000 0.492 38 I N 2.577 123.261 120.570 0.190 0.000 2.498 38 I HA 0.327 4.500 4.170 0.005 0.000 0.290 38 I C -0.216 175.992 176.117 0.150 0.000 1.032 38 I CA -0.725 60.615 61.300 0.067 0.000 1.073 38 I CB 2.121 40.129 38.000 0.013 0.000 1.251 38 I HN 0.197 nan 8.210 nan 0.000 0.426 39 K N 5.906 126.351 120.400 0.074 0.000 2.164 39 K HA 0.602 4.925 4.320 0.005 0.000 0.258 39 K C -1.395 175.258 176.600 0.088 0.000 0.951 39 K CA -0.685 55.636 56.287 0.057 0.000 0.844 39 K CB 2.183 34.683 32.500 0.000 0.000 1.099 39 K HN 0.510 nan 8.250 nan 0.000 0.435 40 Y N -1.381 118.913 120.300 -0.010 0.000 2.638 40 Y HA 0.426 4.981 4.550 0.008 0.000 0.339 40 Y C -0.781 175.093 175.900 -0.044 0.000 1.084 40 Y CA -1.483 56.570 58.100 -0.080 0.000 1.068 40 Y CB 1.012 39.405 38.460 -0.111 0.000 1.294 40 Y HN 0.351 nan 8.280 nan 0.000 0.480 41 N N 1.279 119.982 118.700 0.005 0.000 2.437 41 N HA 0.083 4.826 4.740 0.005 0.000 0.243 41 N C 0.747 176.286 175.510 0.049 0.000 1.041 41 N CA 0.456 53.502 53.050 -0.008 0.000 0.940 41 N CB 1.351 39.912 38.487 0.124 0.000 1.133 41 N HN 0.935 nan 8.380 nan 0.000 0.506 42 T N -0.150 114.341 114.554 -0.105 0.000 3.051 42 T HA -0.088 4.265 4.350 0.005 0.000 0.269 42 T C 1.434 176.116 174.700 -0.029 0.000 1.127 42 T CA 1.167 63.269 62.100 0.002 0.000 1.107 42 T CB -0.216 68.611 68.868 -0.068 0.000 0.898 42 T HN 0.358 nan 8.240 nan 0.000 0.517 43 T N 0.661 115.127 114.554 -0.147 0.000 2.867 43 T HA 0.027 4.380 4.350 0.005 0.000 0.268 43 T C 0.978 175.384 174.700 -0.490 0.000 1.057 43 T CA 1.201 63.068 62.100 -0.389 0.000 1.136 43 T CB -0.324 68.163 68.868 -0.636 0.000 0.874 43 T HN 0.671 nan 8.240 nan 0.000 0.466 44 Y N -0.427 119.877 120.300 0.007 0.000 2.483 44 Y HA 0.496 5.051 4.550 0.008 0.000 0.258 44 Y C 0.585 176.485 175.900 0.001 0.000 1.083 44 Y CA -0.381 57.712 58.100 -0.011 0.000 1.283 44 Y CB 0.668 39.099 38.460 -0.049 0.000 1.178 44 Y HN 0.014 nan 8.280 nan 0.000 0.515 45 L N 0.739 122.071 121.223 0.181 0.000 2.401 45 L HA 0.492 4.835 4.340 0.005 0.000 0.266 45 L C -0.911 176.099 176.870 0.233 0.000 0.991 45 L CA -0.781 54.150 54.840 0.152 0.000 0.818 45 L CB 2.594 44.645 42.059 -0.014 0.000 1.321 45 L HN -0.098 nan 8.230 nan 0.000 0.413 46 Q N 3.552 123.464 119.800 0.187 0.000 2.303 46 Q HA 0.435 4.779 4.340 0.005 0.000 0.267 46 Q C -2.597 173.416 176.000 0.022 0.000 1.011 46 Q CA -1.767 54.127 55.803 0.151 0.000 0.740 46 Q CB 2.582 31.438 28.738 0.197 0.000 1.250 46 Q HN 0.222 nan 8.270 nan 0.000 0.458 47 P HA -0.046 nan 4.420 nan 0.000 0.265 47 P C -1.431 175.522 177.300 -0.579 0.000 1.193 47 P CA 0.225 62.752 63.100 -0.955 0.000 0.765 47 P CB 0.350 31.119 31.700 -1.552 0.000 0.823 48 W N 3.891 124.778 121.300 -0.687 0.000 2.781 48 W HA 0.166 4.828 4.660 0.004 0.000 0.333 48 W C -0.918 175.640 176.519 0.064 0.000 1.047 48 W CA -0.465 56.776 57.345 -0.174 0.000 1.236 48 W CB 1.854 31.232 29.460 -0.136 0.000 1.394 48 W HN 0.279 nan 8.180 nan 0.000 0.466 49 D N 3.225 123.501 120.400 -0.207 0.000 2.336 49 D HA 0.034 4.677 4.640 0.005 0.000 0.249 49 D C 1.400 177.611 176.300 -0.149 0.000 1.213 49 D CA 0.308 54.226 54.000 -0.138 0.000 0.870 49 D CB 1.301 41.931 40.800 -0.283 0.000 1.076 49 D HN 0.393 nan 8.370 nan 0.000 0.483 50 T N 1.333 115.910 114.554 0.037 0.000 3.067 50 T HA 0.023 4.377 4.350 0.005 0.000 0.261 50 T C 2.086 176.808 174.700 0.037 0.000 1.110 50 T CA 0.283 62.455 62.100 0.121 0.000 1.113 50 T CB 0.025 68.964 68.868 0.118 0.000 0.917 50 T HN 0.427 nan 8.240 nan 0.000 0.499 51 I N 1.442 121.991 120.570 -0.035 0.000 2.296 51 I HA 0.096 4.269 4.170 0.005 0.000 0.242 51 I C 3.074 179.161 176.117 -0.050 0.000 1.087 51 I CA 1.016 62.289 61.300 -0.044 0.000 1.393 51 I CB -0.445 37.509 38.000 -0.077 0.000 1.093 51 I HN 0.288 nan 8.210 nan 0.000 0.421 52 A N -0.502 122.260 122.820 -0.097 0.000 2.066 52 A HA -0.174 4.150 4.320 0.005 0.000 0.218 52 A C 0.891 178.420 177.584 -0.091 0.000 1.157 52 A CA 0.934 52.907 52.037 -0.107 0.000 0.670 52 A CB -0.298 18.605 19.000 -0.161 0.000 0.804 52 A HN 0.549 nan 8.150 nan 0.000 0.453 53 D N -0.316 120.040 120.400 -0.074 0.000 2.705 53 D HA -0.122 4.521 4.640 0.005 0.000 0.240 53 D C -0.300 175.911 176.300 -0.147 0.000 1.137 53 D CA 1.297 55.339 54.000 0.070 0.000 0.677 53 D CB -1.348 39.559 40.800 0.178 0.000 1.049 53 D HN 0.721 nan 8.370 nan 0.000 0.427 54 E N -1.142 118.579 120.200 -0.798 0.000 2.412 54 E HA 0.662 5.015 4.350 0.005 0.000 0.279 54 E C -0.424 175.219 176.600 -1.595 0.000 0.984 54 E CA -0.703 55.102 56.400 -0.991 0.000 0.788 54 E CB 1.267 30.697 29.700 -0.449 0.000 1.277 54 E HN 0.181 nan 8.360 nan 0.000 0.455 55 A N 1.398 123.453 122.820 -1.274 0.000 2.520 55 A HA 0.132 4.456 4.320 0.005 0.000 0.235 55 A C -0.657 176.789 177.584 -0.229 0.000 1.065 55 A CA 0.147 51.822 52.037 -0.604 0.000 0.764 55 A CB -0.122 18.802 19.000 -0.127 0.000 1.002 55 A HN 0.430 nan 8.150 nan 0.000 0.502 56 Y N 1.040 121.166 120.300 -0.291 0.000 2.683 56 Y HA 0.211 4.764 4.550 0.004 0.000 0.340 56 Y C 1.776 177.624 175.900 -0.087 0.000 1.245 56 Y CA 0.623 58.615 58.100 -0.181 0.000 1.485 56 Y CB 0.203 38.573 38.460 -0.150 0.000 1.328 56 Y HN 0.867 nan 8.280 nan 0.000 0.603 57 T N -2.328 112.278 114.554 0.086 0.000 2.893 57 T HA 0.215 4.568 4.350 0.005 0.000 0.279 57 T C 0.716 175.535 174.700 0.198 0.000 0.991 57 T CA -0.758 61.401 62.100 0.098 0.000 0.950 57 T CB 0.840 69.721 68.868 0.020 0.000 1.223 57 T HN 0.444 nan 8.240 nan 0.000 0.585 58 D N 0.360 120.860 120.400 0.166 0.000 2.351 58 D HA -0.018 4.625 4.640 0.005 0.000 0.216 58 D C 1.848 178.159 176.300 0.019 0.000 0.968 58 D CA 1.228 55.346 54.000 0.197 0.000 0.899 58 D CB -0.142 40.729 40.800 0.120 0.000 0.907 58 D HN 0.664 nan 8.370 nan 0.000 0.514 59 S N -1.522 114.161 115.700 -0.029 0.000 2.539 59 S HA 0.068 4.542 4.470 0.005 0.000 0.221 59 S C 0.807 175.303 174.600 -0.173 0.000 0.987 59 S CA -0.458 57.661 58.200 -0.135 0.000 0.929 59 S CB 0.225 63.371 63.200 -0.090 0.000 0.832 59 S HN -0.145 nan 8.310 nan 0.000 0.492 60 T N 3.942 118.410 114.554 -0.143 0.000 2.834 60 T HA 0.316 4.669 4.350 0.005 0.000 0.298 60 T C -0.245 174.238 174.700 -0.363 0.000 0.966 60 T CA 0.032 61.922 62.100 -0.349 0.000 1.141 60 T CB 0.361 68.814 68.868 -0.692 0.000 0.905 60 T HN 0.328 nan 8.240 nan 0.000 0.535 61 M N 6.197 125.589 119.600 -0.348 0.000 2.200 61 M HA 0.324 4.807 4.480 0.005 0.000 0.355 61 M C -2.285 173.738 176.300 -0.462 0.000 1.283 61 M CA -2.126 52.999 55.300 -0.292 0.000 1.124 61 M CB 0.320 32.800 32.600 -0.200 0.000 1.625 61 M HN 0.260 nan 8.290 nan 0.000 0.463 62 P HA 0.036 nan 4.420 nan 0.000 0.271 62 P C -1.046 176.068 177.300 -0.311 0.000 1.238 62 P CA -0.092 62.783 63.100 -0.375 0.000 0.794 62 P CB 0.363 31.729 31.700 -0.556 0.000 0.959 63 D N -0.030 120.247 120.400 -0.206 0.000 2.382 63 D HA 0.024 4.667 4.640 0.005 0.000 0.240 63 D C 0.131 176.391 176.300 -0.067 0.000 1.146 63 D CA 0.561 54.440 54.000 -0.201 0.000 0.897 63 D CB 0.248 41.000 40.800 -0.079 0.000 1.197 63 D HN 0.359 nan 8.370 nan 0.000 0.432 64 Y N -0.367 119.960 120.300 0.044 0.000 2.314 64 Y HA 0.358 4.912 4.550 0.006 0.000 0.334 64 Y C 1.485 177.433 175.900 0.080 0.000 1.266 64 Y CA -0.826 57.321 58.100 0.078 0.000 1.391 64 Y CB 0.870 39.368 38.460 0.062 0.000 1.306 64 Y HN 0.325 nan 8.280 nan 0.000 0.558 65 G N -0.374 108.599 108.800 0.289 0.000 2.782 65 G HA2 0.272 4.235 3.960 0.005 0.000 0.201 65 G HA3 0.272 4.235 3.960 0.005 0.000 0.201 65 G C 0.684 175.674 174.900 0.151 0.000 1.374 65 G CA -0.039 45.171 45.100 0.182 0.000 1.039 65 G HN 0.618 nan 8.290 nan 0.000 0.576 66 T N -1.840 112.785 114.554 0.118 0.000 3.051 66 T HA 0.295 4.649 4.350 0.005 0.000 0.255 66 T C 1.175 175.938 174.700 0.106 0.000 1.085 66 T CA -0.042 62.117 62.100 0.100 0.000 1.109 66 T CB -0.250 68.670 68.868 0.086 0.000 0.921 66 T HN 0.132 nan 8.240 nan 0.000 0.488 67 L N 1.163 122.465 121.223 0.131 0.000 2.468 67 L HA 0.423 4.766 4.340 0.005 0.000 0.254 67 L C 0.706 177.629 176.870 0.088 0.000 1.171 67 L CA -0.936 54.004 54.840 0.167 0.000 0.809 67 L CB 0.363 42.578 42.059 0.260 0.000 1.155 67 L HN 0.181 nan 8.230 nan 0.000 0.473 68 L N 0.301 121.523 121.223 -0.002 0.000 3.865 68 L HA -0.236 4.108 4.340 0.005 0.000 0.408 68 L C 0.613 177.382 176.870 -0.169 0.000 1.209 68 L CA 0.068 54.662 54.840 -0.410 0.000 0.940 68 L CB -1.193 40.618 42.059 -0.413 0.000 1.971 68 L HN 0.774 nan 8.230 nan 0.000 0.899 69 Q N -0.382 119.446 119.800 0.047 0.000 2.217 69 Q HA 0.284 4.627 4.340 0.005 0.000 0.217 69 Q C 1.220 177.212 176.000 -0.013 0.000 0.844 69 Q CA 0.866 56.657 55.803 -0.020 0.000 0.957 69 Q CB 1.187 29.909 28.738 -0.027 0.000 1.127 69 Q HN 0.536 nan 8.270 nan 0.000 0.503 70 G N 0.891 109.727 108.800 0.060 0.000 2.636 70 G HA2 0.099 4.062 3.960 0.005 0.000 0.246 70 G HA3 0.099 4.062 3.960 0.005 0.000 0.246 70 G C 0.148 174.577 174.900 -0.785 0.000 1.216 70 G CA -0.454 44.370 45.100 -0.459 0.000 0.854 70 G HN 0.041 nan 8.290 nan 0.000 0.572 71 R N 1.012 120.833 120.500 -1.132 0.000 4.496 71 R HA 0.117 4.460 4.340 0.005 0.000 0.211 71 R C -0.659 175.180 176.300 -0.768 0.000 1.738 71 R CA 0.037 55.715 56.100 -0.703 0.000 1.528 71 R CB -0.507 29.538 30.300 -0.425 0.000 1.414 71 R HN 0.531 nan 8.270 nan 0.000 0.812 72 F N -0.225 119.590 119.950 -0.225 0.000 2.881 72 F HA 0.231 4.761 4.527 0.005 0.000 0.343 72 F C -0.005 175.740 175.800 -0.092 0.000 1.233 72 F CA -0.993 56.844 58.000 -0.270 0.000 1.262 72 F CB 0.026 38.635 39.000 -0.652 0.000 0.980 72 F HN 0.192 nan 8.300 nan 0.000 0.506 73 N N 1.172 119.898 118.700 0.043 0.000 2.708 73 N HA -0.177 4.566 4.740 0.005 0.000 0.255 73 N C -0.076 175.490 175.510 0.094 0.000 1.046 73 N CA 0.342 53.421 53.050 0.049 0.000 0.715 73 N CB -0.641 37.869 38.487 0.039 0.000 0.895 73 N HN 0.490 nan 8.380 nan 0.000 0.545 74 A N 0.312 123.201 122.820 0.116 0.000 2.445 74 A HA 0.552 4.875 4.320 0.005 0.000 0.242 74 A C 0.802 178.377 177.584 -0.016 0.000 1.075 74 A CA 0.630 52.707 52.037 0.067 0.000 0.777 74 A CB 0.800 19.791 19.000 -0.015 0.000 1.013 74 A HN 0.281 nan 8.150 nan 0.000 0.493 75 T N 1.055 115.577 114.554 -0.054 0.000 2.893 75 T HA 0.516 4.869 4.350 0.005 0.000 0.293 75 T C -1.321 173.338 174.700 -0.069 0.000 1.027 75 T CA -0.686 61.383 62.100 -0.051 0.000 0.988 75 T CB 0.833 69.670 68.868 -0.052 0.000 1.043 75 T HN 0.647 nan 8.240 nan 0.000 0.461 76 D N 3.086 123.472 120.400 -0.023 0.000 2.228 76 D HA 0.484 5.127 4.640 0.005 0.000 0.247 76 D C -0.367 175.924 176.300 -0.014 0.000 0.995 76 D CA -0.415 53.590 54.000 0.008 0.000 0.903 76 D CB 1.675 42.531 40.800 0.092 0.000 1.205 76 D HN 0.490 nan 8.370 nan 0.000 0.459 77 M N 0.982 120.580 119.600 -0.003 0.000 2.386 77 M HA 0.435 4.918 4.480 0.005 0.000 0.293 77 M C -1.891 174.441 176.300 0.052 0.000 1.120 77 M CA -0.539 54.758 55.300 -0.005 0.000 0.909 77 M CB 1.732 34.312 32.600 -0.034 0.000 1.661 77 M HN 0.371 nan 8.290 nan 0.000 0.452 78 S N 4.019 119.708 115.700 -0.019 0.000 2.689 78 S HA 0.544 5.018 4.470 0.005 0.000 0.274 78 S C -1.112 173.307 174.600 -0.302 0.000 1.176 78 S CA -0.856 57.279 58.200 -0.109 0.000 1.014 78 S CB 1.527 64.652 63.200 -0.124 0.000 1.071 78 S HN 0.842 nan 8.310 nan 0.000 0.478 79 K N 2.848 123.042 120.400 -0.344 0.000 2.832 79 K HA 0.275 4.599 4.320 0.005 0.000 0.243 79 K C -1.254 175.295 176.600 -0.086 0.000 1.117 79 K CA -0.256 55.905 56.287 -0.210 0.000 1.068 79 K CB 0.546 33.009 32.500 -0.063 0.000 1.286 79 K HN 0.922 nan 8.250 nan 0.000 0.553 80 H N 0.246 119.406 119.070 0.150 0.000 2.500 80 H HA 0.288 4.846 4.556 0.004 0.000 0.351 80 H C -0.027 175.387 175.328 0.143 0.000 1.281 80 H CA -0.935 55.225 56.048 0.186 0.000 1.368 80 H CB 0.901 30.802 29.762 0.232 0.000 1.616 80 H HN 0.258 nan 8.280 nan 0.000 0.591 81 N N 1.210 120.090 118.700 0.300 0.000 2.790 81 N HA 0.087 4.830 4.740 0.005 0.000 0.256 81 N C -0.014 175.603 175.510 0.178 0.000 1.409 81 N CA -0.105 53.057 53.050 0.188 0.000 0.799 81 N CB 0.196 38.758 38.487 0.126 0.000 1.170 81 N HN 0.574 nan 8.380 nan 0.000 0.507 82 L N 0.338 121.689 121.223 0.213 0.000 2.191 82 L HA -0.121 4.223 4.340 0.005 0.000 0.212 82 L C 2.233 179.174 176.870 0.118 0.000 1.103 82 L CA 1.178 56.151 54.840 0.222 0.000 0.769 82 L CB -0.381 41.825 42.059 0.246 0.000 0.908 82 L HN 0.445 nan 8.230 nan 0.000 0.438 83 S N -0.570 115.181 115.700 0.085 0.000 2.419 83 S HA -0.214 4.259 4.470 0.005 0.000 0.233 83 S C 1.685 176.283 174.600 -0.004 0.000 1.016 83 S CA 0.865 59.090 58.200 0.042 0.000 0.974 83 S CB -0.218 63.006 63.200 0.040 0.000 0.786 83 S HN 0.565 nan 8.310 nan 0.000 0.492 84 Q N 0.457 120.251 119.800 -0.011 0.000 2.219 84 Q HA 0.348 4.691 4.340 0.005 0.000 0.209 84 Q C 0.756 176.668 176.000 -0.147 0.000 0.854 84 Q CA 0.088 55.859 55.803 -0.052 0.000 0.960 84 Q CB 0.563 29.296 28.738 -0.010 0.000 1.116 84 Q HN 0.727 nan 8.270 nan 0.000 0.500 85 G N 1.152 109.801 108.800 -0.252 0.000 2.295 85 G HA2 -0.234 3.729 3.960 0.005 0.000 0.287 85 G HA3 -0.234 3.729 3.960 0.005 0.000 0.287 85 G C -0.223 174.434 174.900 -0.406 0.000 1.055 85 G CA 0.080 44.727 45.100 -0.754 0.000 0.922 85 G HN 0.212 nan 8.290 nan 0.000 0.503 86 V N 0.861 120.775 119.914 0.001 0.000 2.444 86 V HA 0.622 4.745 4.120 0.005 0.000 0.294 86 V C 0.548 176.842 176.094 0.332 0.000 1.022 86 V CA -0.822 61.577 62.300 0.166 0.000 0.850 86 V CB 1.811 33.715 31.823 0.136 0.000 0.992 86 V HN 0.347 nan 8.190 nan 0.000 0.426 87 L N 4.308 125.762 121.223 0.385 0.000 2.309 87 L HA 0.630 4.973 4.340 0.005 0.000 0.282 87 L C -0.260 176.977 176.870 0.612 0.000 1.036 87 L CA -0.318 54.793 54.840 0.452 0.000 0.806 87 L CB 1.608 43.887 42.059 0.367 0.000 1.220 87 L HN 0.627 nan 8.230 nan 0.000 0.429 88 N N 3.350 122.557 118.700 0.845 0.000 2.500 88 N HA 0.634 5.377 4.740 0.005 0.000 0.291 88 N C -1.372 174.460 175.510 0.536 0.000 1.092 88 N CA -0.415 52.927 53.050 0.486 0.000 0.890 88 N CB 1.210 39.874 38.487 0.294 0.000 1.466 88 N HN 0.423 nan 8.380 nan 0.000 0.507 89 F N 0.353 120.492 119.950 0.315 0.000 2.741 89 F HA 0.938 5.467 4.527 0.004 0.000 0.313 89 F C -0.144 175.720 175.800 0.107 0.000 1.153 89 F CA -0.893 57.233 58.000 0.209 0.000 0.931 89 F CB 1.104 40.298 39.000 0.325 0.000 1.335 89 F HN 0.460 nan 8.300 nan 0.000 0.460 90 G N 0.446 109.269 108.800 0.038 0.000 2.576 90 G HA2 0.637 4.600 3.960 0.005 0.000 0.290 90 G HA3 0.637 4.600 3.960 0.005 0.000 0.290 90 G C -2.530 172.064 174.900 -0.510 0.000 1.442 90 G CA -1.206 43.532 45.100 -0.604 0.000 0.792 90 G HN 0.965 nan 8.290 nan 0.000 0.491 91 R N -0.618 119.325 120.500 -0.929 0.000 2.566 91 R HA 0.669 5.013 4.340 0.005 0.000 0.271 91 R C -1.795 174.223 176.300 -0.470 0.000 1.071 91 R CA -0.711 55.126 56.100 -0.438 0.000 0.915 91 R CB 1.756 31.977 30.300 -0.133 0.000 1.228 91 R HN 0.988 nan 8.270 nan 0.000 0.449 92 L N -0.098 120.917 121.223 -0.345 0.000 2.465 92 L HA 0.551 4.895 4.340 0.005 0.000 0.257 92 L C -1.601 175.136 176.870 -0.221 0.000 0.988 92 L CA -0.910 53.722 54.840 -0.346 0.000 0.827 92 L CB 1.294 43.170 42.059 -0.305 0.000 1.397 92 L HN 0.513 nan 8.230 nan 0.000 0.410 93 Y N 1.803 122.003 120.300 -0.167 0.000 2.359 93 Y HA 0.358 4.911 4.550 0.006 0.000 0.334 93 Y C 1.450 177.313 175.900 -0.061 0.000 1.058 93 Y CA -0.586 57.458 58.100 -0.094 0.000 1.244 93 Y CB 1.694 40.092 38.460 -0.103 0.000 1.187 93 Y HN 0.700 nan 8.280 nan 0.000 0.510 94 M N 1.339 121.017 119.600 0.130 0.000 2.394 94 M HA -0.066 4.417 4.480 0.005 0.000 0.266 94 M C 0.734 177.066 176.300 0.054 0.000 1.098 94 M CA 0.697 56.024 55.300 0.046 0.000 1.149 94 M CB 0.066 32.673 32.600 0.011 0.000 1.369 94 M HN 0.476 nan 8.290 nan 0.000 0.450 95 N N 1.887 120.636 118.700 0.082 0.000 3.124 95 N HA 0.148 4.891 4.740 0.005 0.000 0.284 95 N C 0.626 176.153 175.510 0.028 0.000 1.209 95 N CA 0.061 53.142 53.050 0.050 0.000 1.149 95 N CB 0.152 38.681 38.487 0.070 0.000 1.434 95 N HN 0.344 nan 8.380 nan 0.000 0.529 96 L N 0.140 121.378 121.223 0.025 0.000 2.141 96 L HA -0.131 4.212 4.340 0.005 0.000 0.209 96 L C 2.294 179.072 176.870 -0.153 0.000 1.094 96 L CA 0.799 55.651 54.840 0.021 0.000 0.763 96 L CB -0.373 41.712 42.059 0.044 0.000 0.908 96 L HN 0.398 nan 8.230 nan 0.000 0.437 97 S N 0.184 115.796 115.700 -0.147 0.000 2.368 97 S HA -0.176 4.298 4.470 0.005 0.000 0.225 97 S C 2.154 176.608 174.600 -0.244 0.000 1.030 97 S CA 1.214 59.288 58.200 -0.210 0.000 0.999 97 S CB -0.048 63.070 63.200 -0.136 0.000 0.844 97 S HN 0.410 nan 8.310 nan 0.000 0.459 98 A N 0.359 123.082 122.820 -0.162 0.000 1.930 98 A HA -0.003 4.321 4.320 0.005 0.000 0.217 98 A C 2.081 179.398 177.584 -0.445 0.000 1.175 98 A CA 1.550 53.508 52.037 -0.132 0.000 0.627 98 A CB -1.203 17.857 19.000 0.100 0.000 0.815 98 A HN 0.734 nan 8.150 nan 0.000 0.443 99 Y N 0.879 120.600 120.300 -0.965 0.000 2.128 99 Y HA -0.182 4.372 4.550 0.006 0.000 0.284 99 Y C 2.396 177.783 175.900 -0.854 0.000 1.154 99 Y CA 1.851 59.047 58.100 -1.507 0.000 1.149 99 Y CB -0.616 37.252 38.460 -0.986 0.000 0.976 99 Y HN 0.291 nan 8.280 nan 0.000 0.505 100 R N -0.293 119.623 120.500 -0.974 0.000 2.096 100 R HA -0.095 4.248 4.340 0.005 0.000 0.235 100 R C 2.371 178.159 176.300 -0.853 0.000 1.127 100 R CA 1.112 56.283 56.100 -1.550 0.000 0.968 100 R CB -0.540 28.944 30.300 -1.360 0.000 0.861 100 R HN 0.387 nan 8.270 nan 0.000 0.440 101 A N 0.855 123.368 122.820 -0.511 0.000 2.119 101 A HA -0.100 4.223 4.320 0.005 0.000 0.217 101 A C 2.097 179.585 177.584 -0.161 0.000 1.153 101 A CA 1.321 53.191 52.037 -0.278 0.000 0.692 101 A CB -0.298 18.590 19.000 -0.187 0.000 0.799 101 A HN 0.404 nan 8.150 nan 0.000 0.458 102 S N -1.058 114.544 115.700 -0.163 0.000 2.447 102 S HA 0.220 4.693 4.470 0.005 0.000 0.233 102 S C 1.651 176.291 174.600 0.067 0.000 1.006 102 S CA 1.236 59.453 58.200 0.030 0.000 0.957 102 S CB -0.801 62.495 63.200 0.159 0.000 0.773 102 S HN 1.872 nan 8.310 nan 0.000 0.507 103 G N 1.325 110.146 108.800 0.036 0.000 2.187 103 G HA2 -0.288 3.675 3.960 0.005 0.000 0.261 103 G HA3 -0.288 3.675 3.960 0.005 0.000 0.261 103 G C 0.061 175.075 174.900 0.190 0.000 1.000 103 G CA 0.636 45.809 45.100 0.122 0.000 0.718 103 G HN 0.619 nan 8.290 nan 0.000 0.519 104 K N 1.004 121.557 120.400 0.254 0.000 2.800 104 K HA 0.270 4.593 4.320 0.005 0.000 0.185 104 K C -2.496 174.293 176.600 0.315 0.000 1.082 104 K CA -1.481 54.962 56.287 0.261 0.000 0.978 104 K CB 1.828 34.499 32.500 0.284 0.000 1.364 104 K HN 0.221 nan 8.250 nan 0.000 0.592 105 P HA 0.010 nan 4.420 nan 0.000 0.271 105 P C -0.567 176.784 177.300 0.086 0.000 1.220 105 P CA 0.140 63.137 63.100 -0.172 0.000 0.768 105 P CB 0.894 32.182 31.700 -0.687 0.000 0.848 106 E N 1.032 121.409 120.200 0.294 0.000 2.319 106 E HA 0.325 4.678 4.350 0.005 0.000 0.268 106 E C 0.538 177.265 176.600 0.211 0.000 1.050 106 E CA -0.405 56.179 56.400 0.307 0.000 0.878 106 E CB 0.796 30.782 29.700 0.477 0.000 1.066 106 E HN 0.528 nan 8.360 nan 0.000 0.406 107 S N -0.120 115.649 115.700 0.115 0.000 2.227 107 S HA 0.040 4.513 4.470 0.005 0.000 0.267 107 S C 0.213 174.757 174.600 -0.093 0.000 0.987 107 S CA -0.325 57.875 58.200 0.000 0.000 1.448 107 S CB 0.990 64.170 63.200 -0.033 0.000 1.118 107 S HN 0.402 nan 8.310 nan 0.000 0.555 108 T N 0.220 114.744 114.554 -0.049 0.000 3.032 108 T HA 0.663 5.016 4.350 0.005 0.000 0.312 108 T C -0.461 174.218 174.700 -0.035 0.000 1.078 108 T CA 0.588 62.643 62.100 -0.075 0.000 1.028 108 T CB 1.028 69.865 68.868 -0.052 0.000 1.091 108 T HN 1.590 nan 8.240 nan 0.000 0.457 109 G N 1.872 110.639 108.800 -0.056 0.000 2.369 109 G HA2 0.519 4.483 3.960 0.005 0.000 0.295 109 G HA3 0.519 4.483 3.960 0.005 0.000 0.295 109 G C -0.807 174.087 174.900 -0.011 0.000 1.298 109 G CA -0.195 44.899 45.100 -0.010 0.000 0.940 109 G HN 1.148 nan 8.290 nan 0.000 0.536 110 A N -0.675 122.164 122.820 0.032 0.000 2.409 110 A HA 0.655 4.978 4.320 0.005 0.000 0.262 110 A C 1.550 179.186 177.584 0.087 0.000 1.113 110 A CA 0.598 52.667 52.037 0.053 0.000 0.790 110 A CB 0.946 19.990 19.000 0.073 0.000 1.046 110 A HN 2.234 nan 8.150 nan 0.000 0.496 111 V N -0.465 119.501 119.914 0.087 0.000 3.263 111 V HA 0.639 4.762 4.120 0.005 0.000 0.248 111 V C 0.631 176.853 176.094 0.215 0.000 1.145 111 V CA 1.009 63.391 62.300 0.137 0.000 1.107 111 V CB -0.838 30.997 31.823 0.021 0.000 0.797 111 V HN 1.785 nan 8.190 nan 0.000 0.467 112 A N -0.090 122.860 122.820 0.217 0.000 2.608 112 A HA 0.794 5.118 4.320 0.005 0.000 0.292 112 A C -1.306 176.398 177.584 0.202 0.000 1.066 112 A CA -0.910 51.300 52.037 0.287 0.000 0.676 112 A CB 1.442 20.739 19.000 0.495 0.000 1.277 112 A HN 0.335 nan 8.150 nan 0.000 0.413 113 K N 0.304 120.782 120.400 0.130 0.000 2.464 113 K HA 0.677 5.000 4.320 0.005 0.000 0.253 113 K C -1.604 174.990 176.600 -0.010 0.000 0.933 113 K CA -0.785 55.545 56.287 0.072 0.000 0.801 113 K CB 2.763 35.294 32.500 0.053 0.000 1.271 113 K HN 0.375 nan 8.250 nan 0.000 0.430 114 V N 2.060 121.943 119.914 -0.053 0.000 2.483 114 V HA 0.304 4.428 4.120 0.005 0.000 0.297 114 V C -0.502 175.389 176.094 -0.338 0.000 1.027 114 V CA -0.700 61.446 62.300 -0.257 0.000 0.855 114 V CB 1.833 33.431 31.823 -0.374 0.000 0.995 114 V HN 0.797 nan 8.190 nan 0.000 0.424 115 T N 5.601 119.946 114.554 -0.349 0.000 2.875 115 T HA 0.704 5.057 4.350 0.005 0.000 0.284 115 T C -0.702 173.699 174.700 -0.498 0.000 0.995 115 T CA 0.006 61.967 62.100 -0.231 0.000 1.060 115 T CB 0.676 69.529 68.868 -0.025 0.000 0.967 115 T HN 0.311 nan 8.240 nan 0.000 0.476 116 F N 1.598 121.471 119.950 -0.128 0.000 2.532 116 F HA 0.496 5.025 4.527 0.004 0.000 0.321 116 F C 0.437 176.164 175.800 -0.121 0.000 1.089 116 F CA -1.175 56.728 58.000 -0.162 0.000 0.926 116 F CB 1.716 40.598 39.000 -0.198 0.000 1.168 116 F HN 0.280 nan 8.300 nan 0.000 0.459 117 K N 2.383 122.814 120.400 0.051 0.000 2.172 117 K HA 0.547 4.871 4.320 0.005 0.000 0.276 117 K C -1.109 175.474 176.600 -0.029 0.000 1.013 117 K CA -0.461 55.747 56.287 -0.131 0.000 0.913 117 K CB 1.183 33.423 32.500 -0.432 0.000 1.055 117 K HN 0.527 nan 8.250 nan 0.000 0.461 118 V N 7.144 127.027 119.914 -0.052 0.000 2.455 118 V HA 0.065 4.188 4.120 0.005 0.000 0.273 118 V C 1.062 177.149 176.094 -0.011 0.000 1.045 118 V CA -0.045 62.250 62.300 -0.008 0.000 0.976 118 V CB 0.488 32.302 31.823 -0.015 0.000 0.993 118 V HN 0.807 nan 8.190 nan 0.000 0.475 119 I N 1.526 122.113 120.570 0.029 0.000 4.139 119 I HA 0.503 4.676 4.170 0.005 0.000 0.335 119 I C 0.553 176.683 176.117 0.020 0.000 1.327 119 I CA 0.201 61.510 61.300 0.015 0.000 1.112 119 I CB 0.168 38.182 38.000 0.024 0.000 1.058 119 I HN 0.502 nan 8.210 nan 0.000 0.396 120 K N 2.056 122.498 120.400 0.071 0.000 2.546 120 K HA 0.256 4.580 4.320 0.005 0.000 0.264 120 K C -0.863 175.853 176.600 0.192 0.000 0.937 120 K CA -0.594 55.748 56.287 0.091 0.000 0.833 120 K CB 2.233 34.731 32.500 -0.002 0.000 1.378 120 K HN 0.163 nan 8.250 nan 0.000 0.432 121 E N 4.212 124.493 120.200 0.136 0.000 2.558 121 E HA -0.052 4.301 4.350 0.005 0.000 0.255 121 E C -0.086 176.587 176.600 0.123 0.000 0.968 121 E CA -0.246 56.217 56.400 0.105 0.000 0.939 121 E CB 0.414 30.154 29.700 0.067 0.000 0.921 121 E HN 0.291 nan 8.360 nan 0.000 0.477 122 I N 6.962 127.527 120.570 -0.007 0.000 2.588 122 I HA 0.095 4.269 4.170 0.005 0.000 0.283 122 I C -1.889 174.138 176.117 -0.150 0.000 1.119 122 I CA -2.473 58.702 61.300 -0.208 0.000 1.419 122 I CB -0.087 37.792 38.000 -0.202 0.000 1.394 122 I HN 0.450 nan 8.210 nan 0.000 0.562 123 P HA 0.074 nan 4.420 nan 0.000 0.269 123 P C 0.514 177.781 177.300 -0.055 0.000 1.215 123 P CA -0.147 62.891 63.100 -0.103 0.000 0.780 123 P CB 0.609 32.230 31.700 -0.132 0.000 0.898 124 A N 3.174 125.991 122.820 -0.005 0.000 1.986 124 A HA -0.216 4.107 4.320 0.005 0.000 0.220 124 A C 1.691 179.323 177.584 0.080 0.000 1.171 124 A CA 1.674 53.731 52.037 0.033 0.000 0.640 124 A CB -1.006 18.005 19.000 0.017 0.000 0.811 124 A HN 0.694 nan 8.150 nan 0.000 0.451 125 E N -0.048 120.176 120.200 0.041 0.000 2.511 125 E HA 0.273 4.627 4.350 0.005 0.000 0.196 125 E C 0.946 177.586 176.600 0.066 0.000 1.066 125 E CA 0.703 57.143 56.400 0.067 0.000 0.871 125 E CB -1.038 28.671 29.700 0.014 0.000 0.863 125 E HN 1.156 nan 8.360 nan 0.000 0.520 126 G N 1.417 110.196 108.800 -0.035 0.000 2.814 126 G HA2 -0.177 3.787 3.960 0.005 0.000 0.677 126 G HA3 -0.177 3.787 3.960 0.005 0.000 0.677 126 G C -0.284 174.412 174.900 -0.340 0.000 1.429 126 G CA -0.165 44.728 45.100 -0.345 0.000 0.868 126 G HN 0.582 nan 8.290 nan 0.000 0.553 127 I N -3.130 117.190 120.570 -0.417 0.000 2.828 127 I HA 0.760 4.934 4.170 0.005 0.000 0.302 127 I C 0.111 176.046 176.117 -0.302 0.000 1.101 127 I CA -1.554 59.550 61.300 -0.327 0.000 1.031 127 I CB 2.041 39.823 38.000 -0.363 0.000 1.231 127 I HN 0.569 nan 8.210 nan 0.000 0.427 128 K N 2.634 122.907 120.400 -0.213 0.000 2.484 128 K HA 0.032 4.355 4.320 0.005 0.000 0.280 128 K C 0.643 177.118 176.600 -0.208 0.000 1.013 128 K CA -0.268 55.912 56.287 -0.178 0.000 1.029 128 K CB 0.924 33.355 32.500 -0.116 0.000 0.902 128 K HN 0.541 nan 8.250 nan 0.000 0.481 129 L N 3.181 124.273 121.223 -0.217 0.000 2.046 129 L HA -0.061 4.282 4.340 0.005 0.000 0.208 129 L C 0.296 176.967 176.870 -0.331 0.000 1.077 129 L CA 1.839 56.503 54.840 -0.294 0.000 0.747 129 L CB -0.156 41.762 42.059 -0.235 0.000 0.896 129 L HN 0.792 nan 8.230 nan 0.000 0.432 130 A N -2.868 119.829 122.820 -0.204 0.000 2.586 130 A HA 0.677 5.000 4.320 0.005 0.000 0.290 130 A C -0.784 176.719 177.584 -0.134 0.000 1.086 130 A CA -0.266 51.678 52.037 -0.154 0.000 0.665 130 A CB 0.688 19.609 19.000 -0.132 0.000 1.279 130 A HN -0.030 nan 8.150 nan 0.000 0.423 131 T N 0.619 115.099 114.554 -0.122 0.000 2.893 131 T HA 0.611 4.965 4.350 0.005 0.000 0.293 131 T C -1.116 173.510 174.700 -0.124 0.000 1.027 131 T CA -0.070 61.985 62.100 -0.075 0.000 0.988 131 T CB 0.678 69.541 68.868 -0.007 0.000 1.043 131 T HN 0.360 nan 8.240 nan 0.000 0.461 132 F N 2.331 122.277 119.950 -0.006 0.000 2.424 132 F HA 0.448 4.979 4.527 0.006 0.000 0.356 132 F C 1.116 176.930 175.800 0.023 0.000 1.110 132 F CA -0.234 57.764 58.000 -0.003 0.000 1.161 132 F CB 0.662 39.626 39.000 -0.059 0.000 1.115 132 F HN 0.418 nan 8.300 nan 0.000 0.507 133 E N 1.928 122.248 120.200 0.200 0.000 2.343 133 E HA 0.201 4.554 4.350 0.005 0.000 0.278 133 E C -1.179 175.502 176.600 0.135 0.000 0.910 133 E CA -1.155 55.326 56.400 0.136 0.000 0.757 133 E CB 1.841 31.593 29.700 0.086 0.000 1.218 133 E HN 0.578 nan 8.360 nan 0.000 0.435 134 N N 0.356 119.122 118.700 0.110 0.000 2.395 134 N HA 0.228 4.972 4.740 0.005 0.000 0.246 134 N C 0.139 175.706 175.510 0.094 0.000 1.246 134 N CA 0.724 53.836 53.050 0.104 0.000 0.879 134 N CB 0.657 39.190 38.487 0.077 0.000 1.098 134 N HN 0.585 nan 8.380 nan 0.000 0.444 135 G N -0.375 108.484 108.800 0.099 0.000 3.046 135 G HA2 0.423 4.387 3.960 0.005 0.000 0.137 135 G HA3 0.423 4.387 3.960 0.005 0.000 0.137 135 G C -0.455 174.496 174.900 0.085 0.000 1.207 135 G CA 0.181 45.333 45.100 0.087 0.000 1.218 135 G HN 0.914 nan 8.290 nan 0.000 0.625 136 S N -0.899 114.855 115.700 0.090 0.000 3.469 136 S HA -0.224 4.249 4.470 0.005 0.000 0.628 136 S C 0.683 175.327 174.600 0.073 0.000 2.687 136 S CA 1.497 59.752 58.200 0.090 0.000 3.829 136 S CB -1.667 61.598 63.200 0.109 0.000 0.258 136 S HN 1.914 nan 8.310 nan 0.000 1.222 137 S N 0.364 116.107 115.700 0.073 0.000 2.977 137 S HA 0.409 4.883 4.470 0.005 0.000 0.250 137 S C -0.166 174.477 174.600 0.071 0.000 1.005 137 S CA -0.471 57.766 58.200 0.062 0.000 1.081 137 S CB 0.051 63.282 63.200 0.050 0.000 1.018 137 S HN 0.537 nan 8.310 nan 0.000 0.539 138 M N 2.583 122.235 119.600 0.087 0.000 2.557 138 M HA 0.232 4.716 4.480 0.005 0.000 0.328 138 M C -0.322 176.035 176.300 0.095 0.000 1.423 138 M CA -0.034 55.328 55.300 0.105 0.000 1.418 138 M CB -0.625 32.053 32.600 0.129 0.000 1.381 138 M HN 0.107 nan 8.290 nan 0.000 0.467 139 N N 3.236 121.989 118.700 0.088 0.000 2.520 139 N HA 0.161 4.904 4.740 0.005 0.000 0.273 139 N C 0.166 175.723 175.510 0.080 0.000 1.155 139 N CA 0.312 53.407 53.050 0.075 0.000 0.967 139 N CB 0.453 38.978 38.487 0.063 0.000 1.092 139 N HN 0.548 nan 8.380 nan 0.000 0.457 140 N N -1.359 117.378 118.700 0.063 0.000 2.800 140 N HA -0.212 4.532 4.740 0.005 0.000 0.250 140 N C -0.698 174.848 175.510 0.060 0.000 1.078 140 N CA 0.710 53.792 53.050 0.054 0.000 0.804 140 N CB -1.522 36.998 38.487 0.055 0.000 1.135 140 N HN 0.569 nan 8.380 nan 0.000 0.565 141 A N 0.427 123.293 122.820 0.077 0.000 2.448 141 A HA 0.421 4.745 4.320 0.005 0.000 0.239 141 A C 0.763 178.383 177.584 0.061 0.000 1.080 141 A CA 0.095 52.190 52.037 0.097 0.000 0.779 141 A CB 0.654 19.729 19.000 0.125 0.000 1.026 141 A HN 0.122 nan 8.150 nan 0.000 0.499 142 V N 2.778 122.732 119.914 0.066 0.000 2.293 142 V HA 0.268 4.392 4.120 0.005 0.000 0.275 142 V C -0.559 175.533 176.094 -0.004 0.000 1.021 142 V CA -0.239 62.035 62.300 -0.044 0.000 0.815 142 V CB 0.390 32.050 31.823 -0.271 0.000 1.025 142 V HN 0.988 nan 8.190 nan 0.000 0.448 143 D N 4.515 124.918 120.400 0.005 0.000 2.697 143 D HA -0.186 4.457 4.640 0.005 0.000 0.235 143 D C 1.336 177.714 176.300 0.130 0.000 1.167 143 D CA 1.733 55.759 54.000 0.043 0.000 0.656 143 D CB -1.061 39.736 40.800 -0.005 0.000 1.025 143 D HN 1.348 nan 8.370 nan 0.000 0.419 144 G N -0.802 108.093 108.800 0.159 0.000 2.143 144 G HA2 -0.238 3.725 3.960 0.005 0.000 0.248 144 G HA3 -0.238 3.725 3.960 0.005 0.000 0.248 144 G C 0.393 175.496 174.900 0.338 0.000 0.991 144 G CA 1.079 46.324 45.100 0.240 0.000 0.689 144 G HN 1.190 nan 8.290 nan 0.000 0.522 145 T N -2.602 112.132 114.554 0.300 0.000 2.906 145 T HA 0.800 5.154 4.350 0.005 0.000 0.295 145 T C -0.424 174.478 174.700 0.337 0.000 1.061 145 T CA -0.857 61.507 62.100 0.440 0.000 1.000 145 T CB 2.382 71.496 68.868 0.410 0.000 1.103 145 T HN 0.428 nan 8.240 nan 0.000 0.486 146 M N 2.703 122.481 119.600 0.297 0.000 2.327 146 M HA 0.560 5.043 4.480 0.005 0.000 0.298 146 M C -1.385 174.927 176.300 0.020 0.000 1.065 146 M CA -0.685 54.683 55.300 0.114 0.000 0.916 146 M CB 2.383 35.084 32.600 0.168 0.000 1.630 146 M HN 0.470 nan 8.290 nan 0.000 0.442 147 L N 2.674 123.754 121.223 -0.238 0.000 2.381 147 L HA 0.755 5.099 4.340 0.005 0.000 0.268 147 L C -1.409 175.181 176.870 -0.468 0.000 0.997 147 L CA -0.590 54.187 54.840 -0.105 0.000 0.818 147 L CB 2.009 44.008 42.059 -0.100 0.000 1.310 147 L HN 0.574 nan 8.230 nan 0.000 0.416 148 F N -0.165 119.900 119.950 0.192 0.000 2.603 148 F HA 0.454 4.984 4.527 0.005 0.000 0.317 148 F C -0.064 175.774 175.800 0.065 0.000 1.066 148 F CA -0.813 57.204 58.000 0.028 0.000 0.941 148 F CB 1.808 40.791 39.000 -0.027 0.000 1.291 148 F HN 0.484 nan 8.300 nan 0.000 0.472 149 D N -0.530 119.949 120.400 0.133 0.000 2.494 149 D HA 0.133 4.776 4.640 0.005 0.000 0.259 149 D C 0.293 176.756 176.300 0.272 0.000 1.109 149 D CA -0.793 53.301 54.000 0.157 0.000 1.040 149 D CB 0.557 41.361 40.800 0.008 0.000 1.175 149 D HN 0.579 nan 8.370 nan 0.000 0.584 150 W N -0.094 121.258 121.300 0.087 0.000 3.077 150 W HA 0.289 4.952 4.660 0.005 0.000 0.245 150 W C -0.237 176.271 176.519 -0.020 0.000 1.316 150 W CA -0.282 57.086 57.345 0.039 0.000 1.537 150 W CB -0.896 28.444 29.460 -0.200 0.000 1.131 150 W HN 0.148 nan 8.180 nan 0.000 0.695 151 D N -0.051 120.566 120.400 0.361 0.000 2.369 151 D HA 0.165 4.809 4.640 0.005 0.000 0.211 151 D C 1.874 178.234 176.300 0.098 0.000 1.077 151 D CA 0.889 54.985 54.000 0.159 0.000 0.842 151 D CB 0.133 41.023 40.800 0.149 0.000 0.947 151 D HN 0.275 nan 8.370 nan 0.000 0.509 152 G N 1.626 110.501 108.800 0.125 0.000 2.137 152 G HA2 -0.250 3.714 3.960 0.005 0.000 0.237 152 G HA3 -0.250 3.714 3.960 0.005 0.000 0.237 152 G C 0.136 175.109 174.900 0.121 0.000 1.002 152 G CA -0.406 44.755 45.100 0.102 0.000 0.702 152 G HN 0.186 nan 8.290 nan 0.000 0.515 153 N N 0.006 118.745 118.700 0.065 0.000 2.530 153 N HA 0.400 5.143 4.740 0.005 0.000 0.273 153 N C 0.283 175.751 175.510 -0.069 0.000 1.173 153 N CA 0.018 53.050 53.050 -0.030 0.000 0.967 153 N CB 1.062 39.452 38.487 -0.163 0.000 1.109 153 N HN 0.460 nan 8.380 nan 0.000 0.453 154 M N 2.624 122.173 119.600 -0.085 0.000 2.180 154 M HA 0.257 4.741 4.480 0.005 0.000 0.350 154 M C -1.018 175.119 176.300 -0.272 0.000 1.125 154 M CA -0.658 54.463 55.300 -0.297 0.000 1.031 154 M CB 0.616 33.131 32.600 -0.142 0.000 1.623 154 M HN 0.422 nan 8.290 nan 0.000 0.451 155 Y N 2.471 122.703 120.300 -0.113 0.000 2.497 155 Y HA 0.156 4.709 4.550 0.005 0.000 0.334 155 Y C 1.094 177.072 175.900 0.130 0.000 1.199 155 Y CA -0.002 58.134 58.100 0.059 0.000 1.425 155 Y CB 0.746 39.267 38.460 0.102 0.000 1.291 155 Y HN 0.730 nan 8.280 nan 0.000 0.562 156 S N -0.158 115.712 115.700 0.283 0.000 2.730 156 S HA 0.155 4.629 4.470 0.005 0.000 0.284 156 S C 1.115 175.704 174.600 -0.019 0.000 1.153 156 S CA -0.264 58.003 58.200 0.112 0.000 0.995 156 S CB 1.244 64.484 63.200 0.066 0.000 1.058 156 S HN 0.739 nan 8.310 nan 0.000 0.552 157 S N 0.246 115.871 115.700 -0.124 0.000 2.474 157 S HA -0.106 4.367 4.470 0.005 0.000 0.235 157 S C 1.692 176.183 174.600 -0.181 0.000 0.997 157 S CA 0.930 58.978 58.200 -0.254 0.000 0.949 157 S CB -1.057 62.039 63.200 -0.173 0.000 0.766 157 S HN 1.045 nan 8.310 nan 0.000 0.517 158 S N 0.697 116.350 115.700 -0.077 0.000 2.558 158 S HA 0.467 4.941 4.470 0.005 0.000 0.217 158 S C 1.657 176.248 174.600 -0.015 0.000 0.975 158 S CA 0.138 58.313 58.200 -0.042 0.000 0.912 158 S CB -0.144 63.050 63.200 -0.011 0.000 0.776 158 S HN 0.681 nan 8.310 nan 0.000 0.526 159 A N 0.412 123.246 122.820 0.022 0.000 2.044 159 A HA 0.509 4.832 4.320 0.005 0.000 0.213 159 A C 0.556 178.187 177.584 0.080 0.000 1.169 159 A CA 0.226 52.307 52.037 0.075 0.000 0.724 159 A CB -0.173 18.946 19.000 0.198 0.000 0.840 159 A HN 0.898 nan 8.150 nan 0.000 0.463 160 Y N -1.603 118.633 120.300 -0.106 0.000 2.638 160 Y HA 0.637 5.190 4.550 0.005 0.000 0.335 160 Y C -0.974 174.867 175.900 -0.100 0.000 1.155 160 Y CA -1.531 56.489 58.100 -0.132 0.000 1.046 160 Y CB 0.806 39.154 38.460 -0.187 0.000 1.303 160 Y HN 0.106 nan 8.280 nan 0.000 0.460 161 K N 1.008 121.378 120.400 -0.051 0.000 2.328 161 K HA 0.834 5.157 4.320 0.005 0.000 0.246 161 K C -1.966 174.599 176.600 -0.058 0.000 0.955 161 K CA -1.097 55.106 56.287 -0.140 0.000 0.817 161 K CB 2.627 35.074 32.500 -0.088 0.000 1.208 161 K HN 0.534 nan 8.250 nan 0.000 0.432 162 V N 2.405 122.243 119.914 -0.127 0.000 2.347 162 V HA 0.188 4.311 4.120 0.005 0.000 0.280 162 V C -0.516 175.503 176.094 -0.125 0.000 1.021 162 V CA -0.915 61.282 62.300 -0.171 0.000 0.847 162 V CB 1.392 33.072 31.823 -0.238 0.000 0.990 162 V HN 0.582 nan 8.190 nan 0.000 0.444 163 V N 5.714 125.558 119.914 -0.117 0.000 2.389 163 V HA 0.242 4.365 4.120 0.005 0.000 0.264 163 V C 0.408 176.512 176.094 0.018 0.000 1.049 163 V CA -0.628 61.645 62.300 -0.044 0.000 0.932 163 V CB 0.976 32.777 31.823 -0.035 0.000 1.011 163 V HN 0.785 nan 8.190 nan 0.000 0.475 164 Q N 5.148 124.983 119.800 0.058 0.000 2.364 164 Q HA 0.264 4.607 4.340 0.005 0.000 0.267 164 Q C -2.109 173.954 176.000 0.104 0.000 0.999 164 Q CA -1.522 54.364 55.803 0.138 0.000 0.886 164 Q CB 0.544 29.335 28.738 0.088 0.000 1.243 164 Q HN 0.488 nan 8.270 nan 0.000 0.415 165 P HA 0.006 nan 4.420 nan 0.000 0.268 165 P C 0.047 177.345 177.300 -0.003 0.000 1.208 165 P CA 0.121 63.248 63.100 0.045 0.000 0.777 165 P CB 0.462 32.159 31.700 -0.005 0.000 0.875 166 G N 1.012 109.803 108.800 -0.014 0.000 2.508 166 G HA2 0.464 4.427 3.960 0.005 0.000 0.278 166 G HA3 0.464 4.427 3.960 0.005 0.000 0.278 166 G C -0.575 174.263 174.900 -0.103 0.000 1.389 166 G CA -0.734 44.344 45.100 -0.037 0.000 1.050 166 G HN 0.384 nan 8.290 nan 0.000 0.522 167 L N -0.179 120.954 121.223 -0.149 0.000 2.399 167 L HA 0.562 4.905 4.340 0.005 0.000 0.265 167 L C 0.217 176.827 176.870 -0.433 0.000 1.089 167 L CA -0.673 53.959 54.840 -0.348 0.000 0.802 167 L CB 1.380 43.122 42.059 -0.528 0.000 1.180 167 L HN 0.519 nan 8.230 nan 0.000 0.454 168 I N -1.774 118.470 120.570 -0.543 0.000 2.797 168 I HA 0.593 4.766 4.170 0.005 0.000 0.307 168 I C -1.460 174.264 176.117 -0.655 0.000 1.033 168 I CA -0.776 60.261 61.300 -0.438 0.000 1.071 168 I CB 2.070 39.928 38.000 -0.236 0.000 1.255 168 I HN 0.350 nan 8.210 nan 0.000 0.445 169 Y N 1.762 122.010 120.300 -0.087 0.000 2.576 169 Y HA 0.598 5.151 4.550 0.007 0.000 0.346 169 Y C -2.558 173.298 175.900 -0.074 0.000 1.018 169 Y CA -2.361 55.688 58.100 -0.085 0.000 1.050 169 Y CB 2.068 40.490 38.460 -0.063 0.000 1.280 169 Y HN 0.409 nan 8.280 nan 0.000 0.474 170 P HA 0.149 nan 4.420 nan 0.000 0.275 170 P C -0.782 176.543 177.300 0.041 0.000 1.228 170 P CA -0.399 62.725 63.100 0.039 0.000 0.786 170 P CB 1.414 33.126 31.700 0.020 0.000 0.927 171 K N 0.000 120.412 120.400 0.020 0.000 2.780 171 K HA 0.000 4.323 4.320 0.005 0.000 0.191 171 K CA 0.000 56.292 56.287 0.009 0.000 0.838 171 K CB 0.000 32.501 32.500 0.002 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543