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 1qun_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQVQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDKSKLTE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESAVKLXXX XXSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.852 174.900 -0.080 0.000 0.946 1 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 2 V N 1.225 121.007 119.914 -0.219 0.000 2.461 2 V HA 0.651 4.771 4.120 0.000 0.000 0.275 2 V C 0.617 176.646 176.094 -0.108 0.000 1.047 2 V CA 0.380 62.574 62.300 -0.177 0.000 0.955 2 V CB 0.548 32.177 31.823 -0.324 0.000 0.988 2 V HN 1.381 nan 8.190 nan 0.000 0.471 3 A N 5.420 128.208 122.820 -0.054 0.000 2.435 3 A HA 0.846 5.167 4.320 0.000 0.000 0.304 3 A C -0.845 176.727 177.584 -0.021 0.000 1.064 3 A CA -0.736 51.278 52.037 -0.038 0.000 0.727 3 A CB 1.216 20.203 19.000 -0.022 0.000 1.284 3 A HN 0.747 nan 8.150 nan 0.000 0.415 4 L N 1.255 122.466 121.223 -0.020 0.000 2.395 4 L HA 0.426 4.766 4.340 0.000 0.000 0.269 4 L C 1.476 178.343 176.870 -0.005 0.000 1.133 4 L CA -0.203 54.630 54.840 -0.012 0.000 0.812 4 L CB 1.210 43.255 42.059 -0.022 0.000 1.125 4 L HN 0.942 nan 8.230 nan 0.000 0.452 5 G N 1.277 110.077 108.800 0.000 0.000 3.327 5 G HA2 0.453 4.414 3.960 0.000 0.000 0.240 5 G HA3 0.453 4.414 3.960 0.000 0.000 0.240 5 G C 0.186 175.088 174.900 0.004 0.000 1.222 5 G CA 0.596 45.697 45.100 0.003 0.000 0.871 5 G HN 0.699 nan 8.290 nan 0.000 0.525 6 A N -1.224 121.596 122.820 -0.000 0.000 2.610 6 A HA 0.659 4.979 4.320 0.000 0.000 0.291 6 A C 0.566 178.145 177.584 -0.007 0.000 1.086 6 A CA 0.295 52.334 52.037 0.003 0.000 0.677 6 A CB 0.448 19.448 19.000 -0.001 0.000 1.278 6 A HN 0.428 nan 8.150 nan 0.000 0.414 7 T N -1.710 112.842 114.554 -0.004 0.000 3.054 7 T HA 0.416 4.766 4.350 0.000 0.000 0.255 7 T C 0.446 175.121 174.700 -0.042 0.000 1.035 7 T CA 0.358 62.452 62.100 -0.011 0.000 0.941 7 T CB -0.362 68.511 68.868 0.008 0.000 1.026 7 T HN 1.151 nan 8.240 nan 0.000 0.533 8 R N -0.781 119.683 120.500 -0.061 0.000 2.728 8 R HA 0.696 5.036 4.340 0.000 0.000 0.274 8 R C -2.489 173.739 176.300 -0.119 0.000 1.030 8 R CA -0.807 55.214 56.100 -0.131 0.000 0.876 8 R CB 1.130 31.342 30.300 -0.146 0.000 1.259 8 R HN 0.028 nan 8.270 nan 0.000 0.468 9 V N 2.052 121.864 119.914 -0.171 0.000 2.577 9 V HA 0.378 4.498 4.120 0.000 0.000 0.303 9 V C -0.636 175.410 176.094 -0.081 0.000 1.042 9 V CA -0.984 61.248 62.300 -0.113 0.000 0.872 9 V CB 1.959 33.711 31.823 -0.119 0.000 0.998 9 V HN 0.543 nan 8.190 nan 0.000 0.423 10 I N 5.020 125.570 120.570 -0.035 0.000 2.301 10 I HA 0.268 4.438 4.170 0.000 0.000 0.292 10 I C -0.373 175.739 176.117 -0.008 0.000 1.046 10 I CA -0.571 60.741 61.300 0.019 0.000 1.282 10 I CB 0.407 38.404 38.000 -0.004 0.000 1.409 10 I HN 0.597 nan 8.210 nan 0.000 0.484 11 Y N 9.089 129.347 120.300 -0.070 0.000 2.454 11 Y HA 0.415 4.966 4.550 0.000 0.000 0.345 11 Y C -2.145 173.698 175.900 -0.095 0.000 0.970 11 Y CA -2.278 55.775 58.100 -0.080 0.000 1.204 11 Y CB 1.200 39.577 38.460 -0.138 0.000 1.122 11 Y HN 0.431 nan 8.280 nan 0.000 0.514 12 P HA 0.184 nan 4.420 nan 0.000 0.282 12 P C -0.872 176.441 177.300 0.021 0.000 1.274 12 P CA -0.199 62.875 63.100 -0.043 0.000 0.770 12 P CB 0.967 32.623 31.700 -0.073 0.000 0.867 13 A N 3.543 126.259 122.820 -0.173 0.000 2.561 13 A HA 0.407 4.727 4.320 0.000 0.000 0.234 13 A C 1.582 179.209 177.584 0.073 0.000 1.055 13 A CA 1.164 53.137 52.037 -0.105 0.000 0.756 13 A CB -1.197 17.672 19.000 -0.218 0.000 0.986 13 A HN 0.830 nan 8.150 nan 0.000 0.505 14 G N 0.500 109.401 108.800 0.167 0.000 2.475 14 G HA2 -0.224 3.737 3.960 0.000 0.000 0.209 14 G HA3 -0.224 3.737 3.960 0.000 0.000 0.209 14 G C 0.502 175.481 174.900 0.132 0.000 1.127 14 G CA 0.381 45.553 45.100 0.120 0.000 0.681 14 G HN 0.984 nan 8.290 nan 0.000 0.517 15 Q N 1.211 121.085 119.800 0.123 0.000 2.330 15 Q HA 0.339 4.679 4.340 0.000 0.000 0.279 15 Q C 1.513 177.618 176.000 0.175 0.000 1.024 15 Q CA 0.133 55.974 55.803 0.063 0.000 0.900 15 Q CB 0.650 29.330 28.738 -0.097 0.000 1.221 15 Q HN 0.474 nan 8.270 nan 0.000 0.396 16 K N 1.782 122.253 120.400 0.118 0.000 2.366 16 K HA -0.080 4.241 4.320 0.000 0.000 0.198 16 K C 0.008 176.719 176.600 0.185 0.000 1.044 16 K CA 0.777 57.158 56.287 0.156 0.000 0.973 16 K CB 0.025 32.579 32.500 0.090 0.000 0.767 16 K HN 0.686 nan 8.250 nan 0.000 0.475 17 Q N -0.972 118.875 119.800 0.078 0.000 2.468 17 Q HA 0.445 4.785 4.340 0.000 0.000 0.263 17 Q C -1.575 174.345 176.000 -0.134 0.000 0.979 17 Q CA -0.735 55.097 55.803 0.049 0.000 0.932 17 Q CB 1.612 30.388 28.738 0.063 0.000 1.462 17 Q HN -0.158 nan 8.270 nan 0.000 0.403 18 V N 2.114 121.916 119.914 -0.186 0.000 2.547 18 V HA 0.427 4.548 4.120 0.000 0.000 0.299 18 V C -0.243 175.804 176.094 -0.078 0.000 1.040 18 V CA -0.650 61.514 62.300 -0.226 0.000 0.913 18 V CB 1.672 33.259 31.823 -0.394 0.000 0.992 18 V HN 0.756 nan 8.190 nan 0.000 0.449 19 Q N 2.920 122.678 119.800 -0.069 0.000 2.245 19 Q HA 0.699 5.039 4.340 0.000 0.000 0.256 19 Q C -1.336 174.646 176.000 -0.030 0.000 0.942 19 Q CA -0.780 55.001 55.803 -0.038 0.000 0.896 19 Q CB 2.658 31.374 28.738 -0.037 0.000 1.272 19 Q HN 0.522 nan 8.270 nan 0.000 0.442 20 L N 0.933 122.147 121.223 -0.015 0.000 2.464 20 L HA 0.677 5.017 4.340 0.000 0.000 0.266 20 L C -1.552 175.319 176.870 0.002 0.000 0.965 20 L CA -0.373 54.461 54.840 -0.010 0.000 0.833 20 L CB 1.898 43.950 42.059 -0.012 0.000 1.296 20 L HN 0.698 nan 8.230 nan 0.000 0.405 21 A N 4.336 127.158 122.820 0.003 0.000 2.327 21 A HA 0.757 5.077 4.320 0.000 0.000 0.283 21 A C -0.768 176.833 177.584 0.027 0.000 1.127 21 A CA -0.301 51.745 52.037 0.014 0.000 0.810 21 A CB 0.677 19.681 19.000 0.007 0.000 1.066 21 A HN 0.856 nan 8.150 nan 0.000 0.492 22 V N 0.763 120.708 119.914 0.052 0.000 2.735 22 V HA 0.854 4.974 4.120 0.000 0.000 0.310 22 V C 0.048 176.180 176.094 0.063 0.000 1.061 22 V CA -0.188 62.149 62.300 0.062 0.000 0.913 22 V CB 1.557 33.453 31.823 0.122 0.000 1.005 22 V HN 1.189 nan 8.190 nan 0.000 0.428 23 T N -0.255 114.323 114.554 0.039 0.000 2.971 23 T HA 0.490 4.840 4.350 0.000 0.000 0.304 23 T C -0.892 173.833 174.700 0.041 0.000 1.038 23 T CA -0.588 61.541 62.100 0.048 0.000 1.007 23 T CB 1.622 70.512 68.868 0.036 0.000 1.055 23 T HN 0.744 nan 8.240 nan 0.000 0.451 24 N N 2.808 121.550 118.700 0.070 0.000 2.419 24 N HA 0.332 5.072 4.740 0.000 0.000 0.264 24 N C 0.458 176.018 175.510 0.084 0.000 1.031 24 N CA -0.499 52.606 53.050 0.091 0.000 0.951 24 N CB 1.009 39.598 38.487 0.170 0.000 1.101 24 N HN 0.603 nan 8.380 nan 0.000 0.488 25 N N 1.510 120.254 118.700 0.073 0.000 2.424 25 N HA 0.005 4.745 4.740 0.000 0.000 0.178 25 N C -0.997 174.556 175.510 0.071 0.000 1.060 25 N CA 0.447 53.533 53.050 0.060 0.000 0.901 25 N CB 0.176 38.690 38.487 0.045 0.000 0.979 25 N HN 0.607 nan 8.380 nan 0.000 0.451 26 D N 1.865 122.330 120.400 0.108 0.000 2.453 26 D HA 0.050 4.690 4.640 0.000 0.000 0.223 26 D C 1.098 177.435 176.300 0.061 0.000 1.183 26 D CA -0.072 53.985 54.000 0.094 0.000 0.933 26 D CB 0.626 41.507 40.800 0.134 0.000 1.038 26 D HN 0.071 nan 8.370 nan 0.000 0.513 27 E N 1.336 121.560 120.200 0.041 0.000 2.197 27 E HA -0.242 4.109 4.350 0.000 0.000 0.205 27 E C 0.460 177.065 176.600 0.010 0.000 1.029 27 E CA 1.158 57.573 56.400 0.025 0.000 0.828 27 E CB 0.009 29.721 29.700 0.020 0.000 0.737 27 E HN 0.327 nan 8.360 nan 0.000 0.464 28 N N 0.064 118.763 118.700 -0.002 0.000 2.338 28 N HA 0.118 4.858 4.740 0.000 0.000 0.251 28 N C -0.968 174.505 175.510 -0.061 0.000 1.199 28 N CA 0.054 53.090 53.050 -0.024 0.000 0.879 28 N CB 1.027 39.503 38.487 -0.018 0.000 1.159 28 N HN -0.121 nan 8.380 nan 0.000 0.514 29 S N -0.700 114.947 115.700 -0.089 0.000 2.536 29 S HA 0.534 5.004 4.470 0.000 0.000 0.298 29 S C -0.056 174.349 174.600 -0.326 0.000 1.083 29 S CA -0.467 57.590 58.200 -0.239 0.000 0.995 29 S CB 2.505 65.538 63.200 -0.277 0.000 1.058 29 S HN -0.058 nan 8.310 nan 0.000 0.488 30 T N 2.607 116.898 114.554 -0.438 0.000 2.829 30 T HA 0.606 4.956 4.350 0.000 0.000 0.280 30 T C -1.478 172.894 174.700 -0.546 0.000 0.999 30 T CA -0.220 61.686 62.100 -0.324 0.000 0.983 30 T CB 0.386 69.155 68.868 -0.164 0.000 0.968 30 T HN 0.473 nan 8.240 nan 0.000 0.446 31 Y N 1.471 121.744 120.300 -0.046 0.000 2.477 31 Y HA 0.529 5.079 4.550 0.000 0.000 0.347 31 Y C -0.235 175.587 175.900 -0.129 0.000 0.981 31 Y CA -1.172 56.885 58.100 -0.072 0.000 1.033 31 Y CB 1.521 39.934 38.460 -0.079 0.000 1.245 31 Y HN 0.363 nan 8.280 nan 0.000 0.455 32 L N 4.563 125.822 121.223 0.060 0.000 2.260 32 L HA 0.373 4.713 4.340 0.000 0.000 0.289 32 L C -0.929 175.860 176.870 -0.135 0.000 1.057 32 L CA -0.504 54.296 54.840 -0.067 0.000 0.811 32 L CB 0.551 42.596 42.059 -0.023 0.000 1.184 32 L HN 0.495 nan 8.230 nan 0.000 0.429 33 I N 3.864 124.198 120.570 -0.394 0.000 2.315 33 I HA 0.211 4.381 4.170 0.000 0.000 0.291 33 I C -0.097 175.924 176.117 -0.161 0.000 1.006 33 I CA 0.166 61.248 61.300 -0.362 0.000 1.265 33 I CB 1.378 38.991 38.000 -0.646 0.000 1.387 33 I HN 0.540 nan 8.210 nan 0.000 0.475 34 Q N 4.816 124.631 119.800 0.025 0.000 2.353 34 Q HA 0.799 5.139 4.340 0.000 0.000 0.268 34 Q C -1.116 175.046 176.000 0.271 0.000 1.045 34 Q CA -0.937 54.960 55.803 0.158 0.000 0.811 34 Q CB 2.371 31.212 28.738 0.172 0.000 1.305 34 Q HN 0.532 nan 8.270 nan 0.000 0.447 35 S N 1.312 117.204 115.700 0.320 0.000 2.540 35 S HA 0.787 5.257 4.470 0.000 0.000 0.275 35 S C -1.650 173.200 174.600 0.418 0.000 1.123 35 S CA -0.902 57.460 58.200 0.270 0.000 0.907 35 S CB 1.022 64.316 63.200 0.156 0.000 1.081 35 S HN 0.703 nan 8.310 nan 0.000 0.476 36 W N 0.374 121.721 121.300 0.077 0.000 3.066 36 W HA 0.791 5.451 4.660 0.000 0.000 0.330 36 W C -2.553 174.030 176.519 0.107 0.000 1.253 36 W CA -0.980 56.418 57.345 0.087 0.000 1.187 36 W CB 0.293 29.797 29.460 0.074 0.000 1.434 36 W HN 0.442 nan 8.180 nan 0.000 0.572 37 V N 2.240 122.317 119.914 0.272 0.000 2.555 37 V HA 0.469 4.589 4.120 0.000 0.000 0.302 37 V C -0.381 175.944 176.094 0.385 0.000 1.038 37 V CA -0.800 61.627 62.300 0.212 0.000 0.887 37 V CB 1.379 33.324 31.823 0.203 0.000 0.991 37 V HN 0.638 nan 8.190 nan 0.000 0.434 38 E N 2.383 122.824 120.200 0.401 0.000 2.235 38 E HA 0.421 4.771 4.350 0.000 0.000 0.265 38 E C -0.670 176.213 176.600 0.472 0.000 0.940 38 E CA -0.833 55.824 56.400 0.427 0.000 0.819 38 E CB 1.638 31.560 29.700 0.371 0.000 1.206 38 E HN 0.849 nan 8.360 nan 0.000 0.409 39 N N 0.137 119.033 118.700 0.328 0.000 2.374 39 N HA 0.122 4.862 4.740 0.000 0.000 0.284 39 N C 0.610 176.119 175.510 -0.001 0.000 1.280 39 N CA 0.142 53.187 53.050 -0.008 0.000 0.963 39 N CB 0.034 38.499 38.487 -0.037 0.000 1.141 39 N HN 0.453 nan 8.380 nan 0.000 0.565 40 A N -1.179 121.541 122.820 -0.167 0.000 2.019 40 A HA -0.112 4.208 4.320 0.000 0.000 0.219 40 A C 1.058 178.702 177.584 0.100 0.000 1.164 40 A CA 1.351 53.404 52.037 0.027 0.000 0.644 40 A CB -0.651 18.325 19.000 -0.040 0.000 0.805 40 A HN 0.714 nan 8.150 nan 0.000 0.449 41 D N -1.082 119.347 120.400 0.048 0.000 2.319 41 D HA 0.245 4.885 4.640 0.000 0.000 0.230 41 D C 1.349 177.681 176.300 0.054 0.000 1.094 41 D CA 0.973 55.001 54.000 0.047 0.000 0.856 41 D CB 0.092 40.912 40.800 0.032 0.000 0.915 41 D HN 0.582 nan 8.370 nan 0.000 0.517 42 G N 1.114 109.965 108.800 0.086 0.000 2.179 42 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 42 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 42 G C 0.529 175.497 174.900 0.112 0.000 0.977 42 G CA 0.472 45.619 45.100 0.078 0.000 0.641 42 G HN 0.438 nan 8.290 nan 0.000 0.533 43 V N -0.780 119.203 119.914 0.115 0.000 2.607 43 V HA 0.774 4.894 4.120 0.000 0.000 0.289 43 V C 0.492 176.681 176.094 0.158 0.000 1.053 43 V CA -0.802 61.562 62.300 0.106 0.000 0.996 43 V CB 1.298 33.164 31.823 0.072 0.000 0.995 43 V HN 0.189 nan 8.190 nan 0.000 0.476 44 K N 4.776 125.253 120.400 0.129 0.000 2.111 44 K HA 0.290 4.610 4.320 0.000 0.000 0.249 44 K C -0.188 176.491 176.600 0.133 0.000 1.157 44 K CA 0.014 56.399 56.287 0.163 0.000 1.048 44 K CB -0.531 32.009 32.500 0.067 0.000 1.498 44 K HN 0.826 nan 8.250 nan 0.000 0.344 45 D N 0.129 120.635 120.400 0.177 0.000 2.352 45 D HA 0.047 4.687 4.640 0.000 0.000 0.238 45 D C 1.232 177.593 176.300 0.101 0.000 1.286 45 D CA 0.388 54.474 54.000 0.143 0.000 0.923 45 D CB 0.748 41.695 40.800 0.245 0.000 1.146 45 D HN 0.529 nan 8.370 nan 0.000 0.471 46 G N 0.022 108.846 108.800 0.041 0.000 3.605 46 G HA2 -0.003 3.957 3.960 0.000 0.000 0.277 46 G HA3 -0.003 3.957 3.960 0.000 0.000 0.277 46 G C 1.262 176.111 174.900 -0.085 0.000 1.093 46 G CA -0.148 44.955 45.100 0.004 0.000 0.821 46 G HN 0.161 nan 8.290 nan 0.000 0.532 47 R N 0.003 120.438 120.500 -0.109 0.000 2.117 47 R HA 0.038 4.378 4.340 0.000 0.000 0.243 47 R C -0.153 175.615 176.300 -0.887 0.000 1.143 47 R CA 1.016 56.863 56.100 -0.422 0.000 0.968 47 R CB -0.245 29.835 30.300 -0.366 0.000 0.863 47 R HN 0.378 nan 8.270 nan 0.000 0.444 48 F N -1.580 118.214 119.950 -0.259 0.000 2.563 48 F HA 0.519 5.047 4.527 0.000 0.000 0.316 48 F C -0.392 175.370 175.800 -0.062 0.000 1.076 48 F CA -1.056 56.810 58.000 -0.223 0.000 0.921 48 F CB 1.695 40.511 39.000 -0.307 0.000 1.209 48 F HN -0.286 nan 8.300 nan 0.000 0.462 49 I N 1.723 122.387 120.570 0.157 0.000 2.769 49 I HA 0.488 4.658 4.170 0.000 0.000 0.298 49 I C -1.253 174.957 176.117 0.155 0.000 1.128 49 I CA -0.841 60.542 61.300 0.138 0.000 1.031 49 I CB 2.408 40.456 38.000 0.080 0.000 1.235 49 I HN 0.196 nan 8.210 nan 0.000 0.423 50 V N 3.820 123.825 119.914 0.152 0.000 2.439 50 V HA 0.401 4.521 4.120 0.000 0.000 0.282 50 V C 0.197 176.366 176.094 0.124 0.000 1.039 50 V CA -0.490 61.894 62.300 0.140 0.000 0.913 50 V CB 1.402 33.314 31.823 0.150 0.000 0.983 50 V HN 0.689 nan 8.190 nan 0.000 0.460 51 T N 7.029 121.641 114.554 0.097 0.000 2.845 51 T HA 0.380 4.730 4.350 0.000 0.000 0.288 51 T C -2.497 172.220 174.700 0.028 0.000 0.980 51 T CA -0.989 61.148 62.100 0.062 0.000 1.071 51 T CB 1.389 70.282 68.868 0.042 0.000 0.941 51 T HN 0.506 nan 8.240 nan 0.000 0.487 52 P HA 0.141 nan 4.420 nan 0.000 0.267 52 P C -1.903 175.526 177.300 0.214 0.000 1.205 52 P CA -1.374 61.758 63.100 0.053 0.000 0.765 52 P CB 0.203 31.869 31.700 -0.057 0.000 0.828 53 P HA -0.002 nan 4.420 nan 0.000 0.230 53 P C -0.086 177.344 177.300 0.216 0.000 1.158 53 P CA 0.902 64.114 63.100 0.187 0.000 0.769 53 P CB 0.384 32.161 31.700 0.129 0.000 0.807 54 L N -0.092 121.297 121.223 0.278 0.000 2.969 54 L HA 0.390 4.730 4.340 0.000 0.000 0.250 54 L C -1.308 175.721 176.870 0.265 0.000 0.953 54 L CA -0.930 54.033 54.840 0.205 0.000 1.066 54 L CB 0.327 42.455 42.059 0.114 0.000 1.497 54 L HN -0.098 nan 8.230 nan 0.000 0.512 55 F N 2.736 122.723 119.950 0.061 0.000 2.675 55 F HA 1.023 5.550 4.527 0.000 0.000 0.324 55 F C -0.373 175.465 175.800 0.063 0.000 1.106 55 F CA -0.728 57.304 58.000 0.053 0.000 0.970 55 F CB 1.158 40.186 39.000 0.047 0.000 1.385 55 F HN 0.491 nan 8.300 nan 0.000 0.489 56 A N 1.959 124.807 122.820 0.046 0.000 2.306 56 A HA 0.770 5.090 4.320 0.000 0.000 0.314 56 A C -0.841 176.781 177.584 0.063 0.000 1.164 56 A CA -0.775 51.254 52.037 -0.014 0.000 0.822 56 A CB 0.595 19.624 19.000 0.048 0.000 1.130 56 A HN 0.788 nan 8.150 nan 0.000 0.496 57 M N 2.832 122.449 119.600 0.028 0.000 2.018 57 M HA 0.274 4.754 4.480 0.000 0.000 0.311 57 M C -0.771 175.585 176.300 0.093 0.000 0.928 57 M CA -0.039 55.335 55.300 0.123 0.000 0.911 57 M CB 1.558 34.255 32.600 0.162 0.000 1.447 57 M HN 0.575 nan 8.290 nan 0.000 0.407 58 K N 2.419 122.860 120.400 0.068 0.000 2.262 58 K HA 0.619 4.939 4.320 0.000 0.000 0.282 58 K C 0.639 177.260 176.600 0.035 0.000 1.066 58 K CA -0.074 56.229 56.287 0.025 0.000 0.901 58 K CB 1.215 33.727 32.500 0.021 0.000 1.089 58 K HN 0.879 nan 8.250 nan 0.000 0.476 59 G N 2.583 111.395 108.800 0.020 0.000 2.894 59 G HA2 -0.290 3.670 3.960 0.000 0.000 0.247 59 G HA3 -0.290 3.670 3.960 0.000 0.000 0.247 59 G C -0.595 174.341 174.900 0.060 0.000 1.442 59 G CA -0.754 44.366 45.100 0.033 0.000 0.897 59 G HN 0.583 nan 8.290 nan 0.000 0.550 60 K N 0.468 120.899 120.400 0.052 0.000 2.504 60 K HA 0.180 4.500 4.320 0.000 0.000 0.278 60 K C 0.276 176.911 176.600 0.058 0.000 1.025 60 K CA 0.751 57.070 56.287 0.055 0.000 1.093 60 K CB 0.257 32.781 32.500 0.040 0.000 0.873 60 K HN 0.550 nan 8.250 nan 0.000 0.483 61 K N 2.615 123.056 120.400 0.068 0.000 2.625 61 K HA 0.272 4.592 4.320 0.000 0.000 0.284 61 K C -1.714 174.933 176.600 0.078 0.000 0.984 61 K CA -0.645 55.687 56.287 0.076 0.000 0.865 61 K CB 1.715 34.275 32.500 0.101 0.000 1.468 61 K HN 0.596 nan 8.250 nan 0.000 0.407 62 E N 0.859 121.102 120.200 0.072 0.000 2.256 62 E HA 0.493 4.843 4.350 0.000 0.000 0.268 62 E C -1.357 175.284 176.600 0.067 0.000 0.877 62 E CA -0.359 56.079 56.400 0.063 0.000 0.757 62 E CB 1.537 31.259 29.700 0.037 0.000 1.183 62 E HN 0.518 nan 8.360 nan 0.000 0.418 63 N N 0.424 119.173 118.700 0.080 0.000 2.509 63 N HA 0.538 5.278 4.740 0.000 0.000 0.280 63 N C -1.632 173.873 175.510 -0.007 0.000 1.306 63 N CA -0.698 52.371 53.050 0.032 0.000 0.782 63 N CB 2.134 40.693 38.487 0.120 0.000 1.493 63 N HN 0.206 nan 8.380 nan 0.000 0.498 64 T N 1.168 115.671 114.554 -0.085 0.000 2.797 64 T HA 0.480 4.830 4.350 0.000 0.000 0.279 64 T C -0.607 174.042 174.700 -0.084 0.000 0.991 64 T CA -0.466 61.596 62.100 -0.063 0.000 0.979 64 T CB 0.461 69.296 68.868 -0.055 0.000 0.943 64 T HN 0.150 nan 8.240 nan 0.000 0.444 65 L N 3.689 124.901 121.223 -0.019 0.000 2.334 65 L HA 0.627 4.968 4.340 0.000 0.000 0.275 65 L C 0.470 177.342 176.870 0.004 0.000 1.036 65 L CA -0.967 53.877 54.840 0.006 0.000 0.807 65 L CB 0.953 43.048 42.059 0.061 0.000 1.231 65 L HN 0.353 nan 8.230 nan 0.000 0.438 66 R N 3.935 124.447 120.500 0.020 0.000 2.439 66 R HA 0.552 4.893 4.340 0.000 0.000 0.310 66 R C -1.172 175.180 176.300 0.087 0.000 0.955 66 R CA -0.655 55.466 56.100 0.035 0.000 0.853 66 R CB 1.944 32.256 30.300 0.020 0.000 1.171 66 R HN 0.509 nan 8.270 nan 0.000 0.449 67 I N 4.726 125.371 120.570 0.124 0.000 2.312 67 I HA 0.274 4.444 4.170 0.000 0.000 0.290 67 I C -0.060 176.270 176.117 0.354 0.000 1.008 67 I CA -0.513 60.914 61.300 0.211 0.000 1.226 67 I CB 1.066 39.178 38.000 0.186 0.000 1.371 67 I HN 0.294 nan 8.210 nan 0.000 0.468 68 L N 5.128 126.529 121.223 0.296 0.000 2.322 68 L HA 0.391 4.731 4.340 0.000 0.000 0.279 68 L C -0.035 176.979 176.870 0.240 0.000 1.036 68 L CA -0.807 54.202 54.840 0.282 0.000 0.807 68 L CB 1.063 43.206 42.059 0.140 0.000 1.226 68 L HN 0.474 nan 8.230 nan 0.000 0.433 69 D N 2.070 122.578 120.400 0.180 0.000 2.342 69 D HA 0.238 4.878 4.640 0.000 0.000 0.260 69 D C 0.524 176.659 176.300 -0.275 0.000 1.278 69 D CA 0.061 53.928 54.000 -0.222 0.000 0.910 69 D CB 1.494 42.253 40.800 -0.068 0.000 1.079 69 D HN 0.608 nan 8.370 nan 0.000 0.496 70 A N 3.299 125.843 122.820 -0.461 0.000 2.348 70 A HA 0.155 4.476 4.320 0.000 0.000 0.224 70 A C 1.127 178.478 177.584 -0.388 0.000 1.227 70 A CA 0.105 51.950 52.037 -0.320 0.000 0.885 70 A CB -0.483 18.361 19.000 -0.260 0.000 0.933 70 A HN 0.590 nan 8.150 nan 0.000 0.506 71 T N -2.228 111.972 114.554 -0.591 0.000 2.795 71 T HA 0.065 4.415 4.350 0.000 0.000 0.314 71 T C 0.294 174.836 174.700 -0.264 0.000 1.069 71 T CA 0.335 62.147 62.100 -0.480 0.000 1.071 71 T CB 0.435 68.924 68.868 -0.632 0.000 0.988 71 T HN 0.341 nan 8.240 nan 0.000 0.543 72 N N 0.300 118.893 118.700 -0.178 0.000 2.458 72 N HA 0.130 4.870 4.740 0.000 0.000 0.274 72 N C -0.309 175.159 175.510 -0.069 0.000 1.242 72 N CA -0.392 52.596 53.050 -0.104 0.000 0.904 72 N CB -0.528 37.912 38.487 -0.079 0.000 1.206 72 N HN 0.744 nan 8.380 nan 0.000 0.510 73 N N 0.500 119.153 118.700 -0.078 0.000 2.776 73 N HA -0.151 4.589 4.740 0.000 0.000 0.249 73 N C -0.000 175.489 175.510 -0.034 0.000 1.111 73 N CA 0.446 53.483 53.050 -0.022 0.000 0.711 73 N CB -0.663 37.839 38.487 0.024 0.000 1.065 73 N HN 0.467 nan 8.380 nan 0.000 0.556 74 Q N -0.478 119.272 119.800 -0.084 0.000 2.403 74 Q HA 0.190 4.530 4.340 0.000 0.000 0.203 74 Q C 0.367 176.331 176.000 -0.059 0.000 0.932 74 Q CA 0.418 56.183 55.803 -0.064 0.000 0.945 74 Q CB 0.569 29.263 28.738 -0.074 0.000 1.045 74 Q HN 0.551 nan 8.270 nan 0.000 0.511 75 L N 2.023 123.192 121.223 -0.089 0.000 2.360 75 L HA 0.342 4.682 4.340 0.000 0.000 0.271 75 L C -2.020 174.886 176.870 0.060 0.000 1.057 75 L CA -2.085 52.721 54.840 -0.058 0.000 0.803 75 L CB 0.725 42.614 42.059 -0.284 0.000 1.207 75 L HN -0.121 nan 8.230 nan 0.000 0.445 76 P HA -0.069 nan 4.420 nan 0.000 0.263 76 P C -0.456 176.932 177.300 0.146 0.000 1.175 76 P CA 0.165 63.321 63.100 0.094 0.000 0.761 76 P CB 0.570 32.316 31.700 0.077 0.000 0.794 77 Q N 1.448 121.308 119.800 0.100 0.000 2.247 77 Q HA 0.011 4.351 4.340 0.000 0.000 0.211 77 Q C 0.587 176.614 176.000 0.044 0.000 0.861 77 Q CA 0.371 56.236 55.803 0.103 0.000 0.949 77 Q CB 0.043 28.832 28.738 0.085 0.000 1.115 77 Q HN 0.490 nan 8.270 nan 0.000 0.507 78 D N -0.557 119.853 120.400 0.017 0.000 2.440 78 D HA 0.075 4.715 4.640 0.000 0.000 0.216 78 D C 0.020 176.273 176.300 -0.078 0.000 1.150 78 D CA -0.171 53.809 54.000 -0.033 0.000 0.832 78 D CB 0.505 41.287 40.800 -0.029 0.000 0.992 78 D HN 0.149 nan 8.370 nan 0.000 0.502 79 R N -0.080 120.386 120.500 -0.056 0.000 2.687 79 R HA 0.215 4.555 4.340 0.000 0.000 0.265 79 R C -1.427 174.877 176.300 0.007 0.000 1.048 79 R CA -0.577 55.460 56.100 -0.105 0.000 0.884 79 R CB 1.138 31.370 30.300 -0.114 0.000 1.258 79 R HN -0.196 nan 8.270 nan 0.000 0.469 80 E N 0.997 121.197 120.200 -0.001 0.000 2.425 80 E HA 0.201 4.551 4.350 0.000 0.000 0.258 80 E C -0.657 176.152 176.600 0.349 0.000 1.151 80 E CA 0.234 56.749 56.400 0.191 0.000 0.958 80 E CB 0.850 30.653 29.700 0.171 0.000 0.968 80 E HN 0.471 nan 8.360 nan 0.000 0.451 81 S N 0.907 116.886 115.700 0.465 0.000 2.538 81 S HA 0.326 4.796 4.470 0.000 0.000 0.288 81 S C -1.227 173.529 174.600 0.260 0.000 1.108 81 S CA -0.765 57.663 58.200 0.381 0.000 0.971 81 S CB 1.121 64.542 63.200 0.367 0.000 1.041 81 S HN 0.368 nan 8.310 nan 0.000 0.483 82 L N 3.680 124.826 121.223 -0.128 0.000 2.276 82 L HA 0.744 5.084 4.340 0.000 0.000 0.286 82 L C -1.616 174.879 176.870 -0.625 0.000 1.061 82 L CA 0.292 54.868 54.840 -0.440 0.000 0.807 82 L CB -0.209 41.344 42.059 -0.844 0.000 1.177 82 L HN 0.534 nan 8.230 nan 0.000 0.429 83 F N 3.049 122.763 119.950 -0.393 0.000 2.611 83 F HA 0.610 5.137 4.527 0.000 0.000 0.324 83 F C -1.047 174.406 175.800 -0.579 0.000 1.061 83 F CA -0.177 57.655 58.000 -0.280 0.000 0.954 83 F CB 1.574 40.498 39.000 -0.127 0.000 1.301 83 F HN 0.393 nan 8.300 nan 0.000 0.482 84 W N 2.656 123.989 121.300 0.056 0.000 2.538 84 W HA 0.625 5.285 4.660 -0.000 0.000 0.322 84 W C -0.672 175.780 176.519 -0.112 0.000 1.028 84 W CA -0.765 56.536 57.345 -0.074 0.000 1.228 84 W CB 1.800 31.209 29.460 -0.086 0.000 1.356 84 W HN 0.239 nan 8.180 nan 0.000 0.452 85 M N 4.314 123.918 119.600 0.007 0.000 2.180 85 M HA 0.504 4.984 4.480 0.000 0.000 0.350 85 M C -1.486 174.666 176.300 -0.248 0.000 1.125 85 M CA 0.197 55.417 55.300 -0.133 0.000 1.031 85 M CB 0.534 33.061 32.600 -0.122 0.000 1.623 85 M HN 0.366 nan 8.290 nan 0.000 0.451 86 N N 3.449 121.812 118.700 -0.562 0.000 2.314 86 N HA 0.680 5.421 4.740 0.000 0.000 0.294 86 N C -1.779 173.362 175.510 -0.616 0.000 1.029 86 N CA -0.649 51.946 53.050 -0.759 0.000 0.845 86 N CB 2.473 40.030 38.487 -1.550 0.000 1.321 86 N HN 0.503 nan 8.380 nan 0.000 0.481 87 V N 1.574 121.288 119.914 -0.333 0.000 2.443 87 V HA 0.403 4.523 4.120 0.000 0.000 0.293 87 V C -0.279 175.757 176.094 -0.096 0.000 1.021 87 V CA -0.767 61.446 62.300 -0.144 0.000 0.848 87 V CB 1.387 33.162 31.823 -0.080 0.000 0.998 87 V HN 0.574 nan 8.190 nan 0.000 0.424 88 K N 3.825 124.230 120.400 0.008 0.000 2.221 88 K HA 0.833 5.153 4.320 0.000 0.000 0.258 88 K C -0.594 176.002 176.600 -0.006 0.000 0.944 88 K CA -0.571 55.750 56.287 0.056 0.000 0.823 88 K CB 1.915 34.575 32.500 0.266 0.000 1.113 88 K HN 0.743 nan 8.250 nan 0.000 0.431 89 A N 6.246 129.029 122.820 -0.063 0.000 2.399 89 A HA 0.384 4.704 4.320 0.000 0.000 0.327 89 A C -0.497 177.114 177.584 0.046 0.000 1.367 89 A CA -0.778 51.181 52.037 -0.131 0.000 0.842 89 A CB -0.140 18.568 19.000 -0.488 0.000 1.142 89 A HN 0.774 nan 8.150 nan 0.000 0.495 90 I N 5.109 125.747 120.570 0.113 0.000 2.363 90 I HA 0.203 4.374 4.170 0.000 0.000 0.292 90 I C -1.802 174.444 176.117 0.214 0.000 1.075 90 I CA -1.562 59.815 61.300 0.128 0.000 1.333 90 I CB 1.117 39.158 38.000 0.068 0.000 1.415 90 I HN 0.432 nan 8.210 nan 0.000 0.502 91 P HA 0.103 nan 4.420 nan 0.000 0.275 91 P C -0.478 176.823 177.300 0.002 0.000 1.228 91 P CA -0.411 62.754 63.100 0.108 0.000 0.786 91 P CB 0.831 32.614 31.700 0.138 0.000 0.927 92 S N 3.148 118.798 115.700 -0.084 0.000 2.572 92 S HA 0.155 4.625 4.470 0.000 0.000 0.279 92 S C 0.813 175.390 174.600 -0.038 0.000 1.341 92 S CA -0.822 57.341 58.200 -0.061 0.000 1.043 92 S CB 0.050 63.198 63.200 -0.086 0.000 0.887 92 S HN 0.542 nan 8.310 nan 0.000 0.516 93 M N 3.588 123.173 119.600 -0.025 0.000 2.284 93 M HA -0.008 4.472 4.480 0.000 0.000 0.351 93 M C -0.726 175.560 176.300 -0.024 0.000 1.443 93 M CA 0.159 55.449 55.300 -0.017 0.000 1.031 93 M CB -0.214 32.378 32.600 -0.013 0.000 1.893 93 M HN 0.831 nan 8.290 nan 0.000 0.456 94 D N 5.429 125.817 120.400 -0.019 0.000 2.443 94 D HA 0.181 4.821 4.640 0.000 0.000 0.221 94 D C 0.184 176.475 176.300 -0.014 0.000 1.097 94 D CA -0.409 53.578 54.000 -0.020 0.000 0.865 94 D CB 0.644 41.433 40.800 -0.019 0.000 1.034 94 D HN 0.563 nan 8.370 nan 0.000 0.511 95 K N 0.766 121.157 120.400 -0.014 0.000 2.147 95 K HA -0.145 4.176 4.320 0.000 0.000 0.205 95 K C 1.910 178.505 176.600 -0.009 0.000 1.049 95 K CA 1.254 57.534 56.287 -0.011 0.000 0.936 95 K CB 0.092 32.586 32.500 -0.011 0.000 0.722 95 K HN 0.445 nan 8.250 nan 0.000 0.446 96 S N 1.659 117.353 115.700 -0.010 0.000 2.374 96 S HA -0.181 4.289 4.470 0.000 0.000 0.227 96 S C 1.344 175.940 174.600 -0.006 0.000 1.037 96 S CA 1.276 59.471 58.200 -0.008 0.000 1.024 96 S CB -0.240 62.955 63.200 -0.009 0.000 0.861 96 S HN 0.279 nan 8.310 nan 0.000 0.456 97 K N 1.558 121.955 120.400 -0.006 0.000 2.446 97 K HA 0.411 4.731 4.320 0.000 0.000 0.203 97 K C 2.007 178.605 176.600 -0.004 0.000 1.027 97 K CA 0.555 56.839 56.287 -0.004 0.000 1.166 97 K CB -0.397 32.101 32.500 -0.004 0.000 0.869 97 K HN 0.446 nan 8.250 nan 0.000 0.504 98 L N 0.816 122.037 121.223 -0.004 0.000 2.081 98 L HA -0.131 4.209 4.340 0.000 0.000 0.212 98 L C 2.378 179.246 176.870 -0.003 0.000 1.080 98 L CA 2.789 57.627 54.840 -0.004 0.000 0.754 98 L CB -2.029 40.027 42.059 -0.004 0.000 0.893 98 L HN 0.510 nan 8.230 nan 0.000 0.433 99 T N -1.671 112.881 114.554 -0.003 0.000 3.145 99 T HA 0.466 4.816 4.350 0.000 0.000 0.255 99 T C 0.633 175.332 174.700 -0.002 0.000 1.039 99 T CA 0.097 62.196 62.100 -0.002 0.000 0.928 99 T CB -0.200 68.666 68.868 -0.002 0.000 1.029 99 T HN 0.750 nan 8.240 nan 0.000 0.554 100 E N 1.049 121.248 120.200 -0.001 0.000 2.355 100 E HA 0.437 4.788 4.350 0.000 0.000 0.261 100 E C -1.002 175.598 176.600 -0.000 0.000 0.943 100 E CA -1.270 55.130 56.400 -0.001 0.000 0.806 100 E CB 0.948 30.647 29.700 -0.001 0.000 1.286 100 E HN 0.086 nan 8.360 nan 0.000 0.424 101 N N 1.682 120.382 118.700 0.000 0.000 2.422 101 N HA 0.190 4.930 4.740 0.000 0.000 0.264 101 N C -0.750 174.761 175.510 0.002 0.000 1.063 101 N CA -0.019 53.031 53.050 0.001 0.000 0.959 101 N CB 1.343 39.831 38.487 0.001 0.000 1.087 101 N HN 0.510 nan 8.380 nan 0.000 0.483 102 T N -0.903 113.652 114.554 0.002 0.000 2.903 102 T HA 0.581 4.931 4.350 0.000 0.000 0.299 102 T C -1.034 173.669 174.700 0.005 0.000 1.093 102 T CA -0.893 61.209 62.100 0.004 0.000 1.002 102 T CB 1.513 70.383 68.868 0.003 0.000 1.127 102 T HN 0.175 nan 8.240 nan 0.000 0.488 103 L N 1.924 123.152 121.223 0.007 0.000 2.343 103 L HA 0.582 4.923 4.340 0.000 0.000 0.278 103 L C -0.472 176.406 176.870 0.014 0.000 0.996 103 L CA -0.259 54.587 54.840 0.010 0.000 0.831 103 L CB 1.572 43.637 42.059 0.009 0.000 1.232 103 L HN 0.877 nan 8.230 nan 0.000 0.413 104 Q N 4.297 124.107 119.800 0.016 0.000 2.256 104 Q HA 0.562 4.902 4.340 0.000 0.000 0.257 104 Q C -1.256 174.761 176.000 0.029 0.000 0.936 104 Q CA -0.588 55.230 55.803 0.025 0.000 0.903 104 Q CB 1.998 30.751 28.738 0.026 0.000 1.263 104 Q HN 0.648 nan 8.270 nan 0.000 0.440 105 L N 2.147 123.391 121.223 0.036 0.000 2.264 105 L HA 0.537 4.877 4.340 0.000 0.000 0.289 105 L C -0.292 176.607 176.870 0.049 0.000 1.044 105 L CA -0.696 54.166 54.840 0.036 0.000 0.807 105 L CB 1.213 43.292 42.059 0.033 0.000 1.192 105 L HN 0.622 nan 8.230 nan 0.000 0.425 106 A N 5.898 128.743 122.820 0.042 0.000 2.280 106 A HA 0.519 4.839 4.320 0.000 0.000 0.320 106 A C -0.200 177.395 177.584 0.018 0.000 1.366 106 A CA -0.564 51.500 52.037 0.045 0.000 0.938 106 A CB 0.057 19.090 19.000 0.054 0.000 1.157 106 A HN 0.478 nan 8.150 nan 0.000 0.536 107 I N 3.487 124.046 120.570 -0.018 0.000 2.416 107 I HA 0.298 4.468 4.170 0.000 0.000 0.288 107 I C 0.112 176.194 176.117 -0.058 0.000 1.051 107 I CA -0.269 61.005 61.300 -0.045 0.000 1.375 107 I CB 0.378 38.331 38.000 -0.078 0.000 1.407 107 I HN 0.461 nan 8.210 nan 0.000 0.516 108 I N 4.837 125.383 120.570 -0.040 0.000 2.569 108 I HA 0.341 4.511 4.170 0.000 0.000 0.296 108 I C -0.008 176.062 176.117 -0.078 0.000 1.028 108 I CA -0.340 60.928 61.300 -0.053 0.000 1.082 108 I CB 2.088 40.079 38.000 -0.015 0.000 1.264 108 I HN 0.436 nan 8.210 nan 0.000 0.429 109 S N 4.741 120.378 115.700 -0.104 0.000 2.472 109 S HA 0.565 5.035 4.470 0.000 0.000 0.303 109 S C -0.507 174.026 174.600 -0.112 0.000 1.099 109 S CA -0.751 57.397 58.200 -0.087 0.000 1.077 109 S CB 1.691 64.850 63.200 -0.068 0.000 1.031 109 S HN 0.551 nan 8.310 nan 0.000 0.487 110 R N 3.340 123.797 120.500 -0.073 0.000 2.388 110 R HA 0.616 4.956 4.340 0.000 0.000 0.314 110 R C -0.911 175.444 176.300 0.091 0.000 0.959 110 R CA -0.512 55.566 56.100 -0.037 0.000 0.851 110 R CB 0.342 30.596 30.300 -0.077 0.000 1.168 110 R HN 0.844 nan 8.270 nan 0.000 0.472 111 I N 0.228 120.857 120.570 0.098 0.000 2.785 111 I HA 0.533 4.703 4.170 0.000 0.000 0.302 111 I C -0.917 175.145 176.117 -0.092 0.000 1.069 111 I CA -1.329 60.006 61.300 0.059 0.000 1.045 111 I CB 2.322 40.295 38.000 -0.045 0.000 1.236 111 I HN 0.438 nan 8.210 nan 0.000 0.429 112 K N 3.182 123.354 120.400 -0.380 0.000 2.414 112 K HA 0.344 4.665 4.320 0.000 0.000 0.272 112 K C -0.853 175.304 176.600 -0.738 0.000 0.993 112 K CA -0.028 55.700 56.287 -0.933 0.000 0.964 112 K CB 0.654 32.442 32.500 -1.186 0.000 0.925 112 K HN 0.502 nan 8.250 nan 0.000 0.487 113 L N 3.805 124.529 121.223 -0.832 0.000 2.441 113 L HA 0.325 4.665 4.340 0.000 0.000 0.270 113 L C -1.956 174.659 176.870 -0.426 0.000 0.973 113 L CA -0.215 54.325 54.840 -0.500 0.000 0.842 113 L CB 0.849 42.709 42.059 -0.331 0.000 1.239 113 L HN 0.571 nan 8.230 nan 0.000 0.406 114 Y N 4.644 124.874 120.300 -0.117 0.000 2.342 114 Y HA 0.326 4.876 4.550 -0.000 0.000 0.338 114 Y C -0.747 175.229 175.900 0.126 0.000 0.965 114 Y CA -0.912 57.190 58.100 0.002 0.000 1.159 114 Y CB 1.522 39.982 38.460 -0.001 0.000 1.157 114 Y HN 0.625 nan 8.280 nan 0.000 0.486 115 Y N 5.290 125.753 120.300 0.272 0.000 2.402 115 Y HA 0.282 4.832 4.550 0.000 0.000 0.333 115 Y C -0.145 175.901 175.900 0.244 0.000 1.076 115 Y CA -0.664 57.577 58.100 0.236 0.000 1.299 115 Y CB 0.517 39.158 38.460 0.302 0.000 1.197 115 Y HN 0.571 nan 8.280 nan 0.000 0.517 116 R N 8.714 129.096 120.500 -0.197 0.000 2.310 116 R HA 0.455 4.795 4.340 0.000 0.000 0.316 116 R C -3.007 173.126 176.300 -0.279 0.000 1.004 116 R CA -2.220 53.809 56.100 -0.119 0.000 0.900 116 R CB 0.818 31.132 30.300 0.023 0.000 1.152 116 R HN 0.428 nan 8.270 nan 0.000 0.513 117 P HA -0.039 nan 4.420 nan 0.000 0.264 117 P C 0.136 177.389 177.300 -0.078 0.000 1.183 117 P CA 0.347 63.365 63.100 -0.136 0.000 0.763 117 P CB 1.059 32.757 31.700 -0.004 0.000 0.807 118 A N 4.288 127.076 122.820 -0.053 0.000 2.131 118 A HA -0.181 4.139 4.320 0.000 0.000 0.220 118 A C 1.303 178.885 177.584 -0.004 0.000 1.158 118 A CA 1.526 53.550 52.037 -0.021 0.000 0.665 118 A CB -0.667 18.331 19.000 -0.005 0.000 0.795 118 A HN 0.526 nan 8.150 nan 0.000 0.460 119 K N -0.136 120.260 120.400 -0.005 0.000 2.758 119 K HA 0.352 4.672 4.320 0.000 0.000 0.208 119 K C -0.931 175.664 176.600 -0.008 0.000 1.091 119 K CA -0.309 55.978 56.287 -0.000 0.000 1.059 119 K CB 0.326 32.827 32.500 0.002 0.000 0.801 119 K HN 0.388 nan 8.250 nan 0.000 0.470 120 L N 0.690 121.905 121.223 -0.014 0.000 2.490 120 L HA 0.003 4.343 4.340 0.000 0.000 0.274 120 L C 1.572 178.447 176.870 0.009 0.000 1.201 120 L CA -0.193 54.625 54.840 -0.038 0.000 0.869 120 L CB 0.515 42.508 42.059 -0.110 0.000 1.123 120 L HN 0.238 nan 8.230 nan 0.000 0.484 121 A N 4.721 127.537 122.820 -0.007 0.000 1.843 121 A HA 0.043 4.363 4.320 0.000 0.000 0.213 121 A C 0.799 178.407 177.584 0.039 0.000 1.202 121 A CA 0.577 52.620 52.037 0.011 0.000 0.607 121 A CB -0.413 18.586 19.000 -0.003 0.000 0.847 121 A HN 0.659 nan 8.150 nan 0.000 0.445 122 L N -0.356 120.899 121.223 0.052 0.000 2.397 122 L HA 0.525 4.866 4.340 0.000 0.000 0.271 122 L C -2.531 174.463 176.870 0.207 0.000 1.148 122 L CA -1.690 53.212 54.840 0.103 0.000 0.825 122 L CB 0.033 42.148 42.059 0.094 0.000 1.117 122 L HN 0.088 nan 8.230 nan 0.000 0.456 123 P HA 0.337 nan 4.420 nan 0.000 0.279 123 P C -2.413 174.820 177.300 -0.111 0.000 1.252 123 P CA -1.756 61.384 63.100 0.066 0.000 0.811 123 P CB 0.890 32.598 31.700 0.013 0.000 1.035 124 P HA -0.188 nan 4.420 nan 0.000 0.217 124 P C 0.906 177.944 177.300 -0.436 0.000 1.148 124 P CA 1.677 64.328 63.100 -0.748 0.000 0.828 124 P CB -0.194 31.177 31.700 -0.548 0.000 0.783 125 D N -0.937 119.334 120.400 -0.215 0.000 2.347 125 D HA -0.091 4.549 4.640 0.000 0.000 0.213 125 D C 1.514 177.771 176.300 -0.073 0.000 0.985 125 D CA 0.508 54.438 54.000 -0.117 0.000 0.879 125 D CB -0.619 40.150 40.800 -0.053 0.000 0.919 125 D HN 0.254 nan 8.370 nan 0.000 0.526 126 Q N -0.211 119.553 119.800 -0.060 0.000 2.280 126 Q HA 0.322 4.662 4.340 0.000 0.000 0.201 126 Q C 1.682 177.688 176.000 0.010 0.000 0.890 126 Q CA 0.064 55.861 55.803 -0.010 0.000 0.947 126 Q CB 0.643 29.387 28.738 0.011 0.000 1.081 126 Q HN 0.316 nan 8.270 nan 0.000 0.502 127 A N 0.666 123.476 122.820 -0.017 0.000 1.832 127 A HA -0.030 4.290 4.320 0.000 0.000 0.214 127 A C 2.157 179.762 177.584 0.036 0.000 1.204 127 A CA 1.326 53.378 52.037 0.025 0.000 0.606 127 A CB -0.973 17.988 19.000 -0.065 0.000 0.849 127 A HN 0.410 nan 8.150 nan 0.000 0.445 128 A N 0.967 123.808 122.820 0.035 0.000 1.852 128 A HA -0.298 4.022 4.320 0.000 0.000 0.217 128 A C 1.852 179.542 177.584 0.177 0.000 1.215 128 A CA 2.680 54.789 52.037 0.120 0.000 0.641 128 A CB -1.144 17.928 19.000 0.119 0.000 0.838 128 A HN 0.717 nan 8.150 nan 0.000 0.450 129 E N 0.431 120.707 120.200 0.128 0.000 2.147 129 E HA -0.229 4.121 4.350 0.000 0.000 0.199 129 E C 1.580 178.253 176.600 0.122 0.000 1.005 129 E CA 1.693 58.179 56.400 0.144 0.000 0.810 129 E CB -0.497 29.249 29.700 0.076 0.000 0.736 129 E HN 0.643 nan 8.360 nan 0.000 0.460 130 K N 0.177 120.617 120.400 0.066 0.000 2.589 130 K HA -0.030 4.291 4.320 0.000 0.000 0.195 130 K C 0.248 176.835 176.600 -0.021 0.000 1.040 130 K CA -0.003 56.299 56.287 0.026 0.000 0.950 130 K CB -0.411 32.100 32.500 0.018 0.000 0.781 130 K HN 0.174 nan 8.250 nan 0.000 0.486 131 L N 1.126 122.323 121.223 -0.044 0.000 2.439 131 L HA 0.057 4.397 4.340 0.000 0.000 0.269 131 L C -0.146 176.577 176.870 -0.245 0.000 1.179 131 L CA 0.437 55.147 54.840 -0.217 0.000 0.828 131 L CB 0.496 42.340 42.059 -0.358 0.000 1.106 131 L HN -0.025 nan 8.230 nan 0.000 0.467 132 R N 2.988 123.262 120.500 -0.378 0.000 2.855 132 R HA 0.654 4.994 4.340 0.000 0.000 0.266 132 R C -1.582 174.387 176.300 -0.551 0.000 1.034 132 R CA -0.634 55.288 56.100 -0.297 0.000 0.944 132 R CB 1.515 31.765 30.300 -0.083 0.000 1.219 132 R HN 0.384 nan 8.270 nan 0.000 0.474 133 F N -0.066 119.859 119.950 -0.043 0.000 2.561 133 F HA 0.580 5.108 4.527 0.001 0.000 0.321 133 F C 0.066 175.853 175.800 -0.023 0.000 1.065 133 F CA -0.825 57.151 58.000 -0.040 0.000 0.934 133 F CB 1.942 40.922 39.000 -0.034 0.000 1.215 133 F HN 0.083 nan 8.300 nan 0.000 0.471 134 R N 1.541 122.144 120.500 0.171 0.000 2.483 134 R HA 0.774 5.114 4.340 0.000 0.000 0.303 134 R C -0.647 175.706 176.300 0.088 0.000 0.987 134 R CA -0.544 55.611 56.100 0.092 0.000 0.881 134 R CB 1.235 31.561 30.300 0.043 0.000 1.177 134 R HN 0.938 nan 8.270 nan 0.000 0.451 135 R N 1.610 122.149 120.500 0.065 0.000 2.532 135 R HA 0.620 4.960 4.340 0.000 0.000 0.272 135 R C -0.591 175.727 176.300 0.029 0.000 1.032 135 R CA -0.318 55.808 56.100 0.043 0.000 1.089 135 R CB 1.551 31.866 30.300 0.025 0.000 1.098 135 R HN 0.684 nan 8.270 nan 0.000 0.526 136 S N -1.694 114.020 115.700 0.023 0.000 2.806 136 S HA 0.696 5.166 4.470 0.000 0.000 0.306 136 S C 0.277 174.884 174.600 0.012 0.000 1.167 136 S CA 0.180 58.390 58.200 0.017 0.000 0.847 136 S CB 1.893 65.103 63.200 0.017 0.000 1.216 136 S HN 1.209 nan 8.310 nan 0.000 0.532 137 A N 0.359 123.184 122.820 0.010 0.000 2.390 137 A HA 0.248 4.568 4.320 0.000 0.000 0.232 137 A C 0.797 178.386 177.584 0.008 0.000 1.233 137 A CA 0.471 52.513 52.037 0.007 0.000 0.907 137 A CB -0.741 18.262 19.000 0.005 0.000 0.967 137 A HN 0.779 nan 8.150 nan 0.000 0.512 138 N N -0.668 118.038 118.700 0.010 0.000 2.545 138 N HA 0.091 4.831 4.740 0.000 0.000 0.190 138 N C 0.422 175.940 175.510 0.014 0.000 1.043 138 N CA 0.752 53.809 53.050 0.011 0.000 0.879 138 N CB 0.167 38.660 38.487 0.010 0.000 1.210 138 N HN 0.189 nan 8.380 nan 0.000 0.437 139 S N -0.343 115.367 115.700 0.017 0.000 2.599 139 S HA 0.594 5.064 4.470 0.000 0.000 0.287 139 S C -1.383 173.236 174.600 0.032 0.000 1.105 139 S CA -1.002 57.212 58.200 0.024 0.000 0.899 139 S CB 2.257 65.472 63.200 0.024 0.000 1.100 139 S HN 0.146 nan 8.310 nan 0.000 0.482 140 L N 1.861 123.112 121.223 0.045 0.000 2.316 140 L HA 0.593 4.933 4.340 0.000 0.000 0.280 140 L C -0.766 176.161 176.870 0.095 0.000 1.006 140 L CA 0.142 55.027 54.840 0.075 0.000 0.836 140 L CB 1.173 43.278 42.059 0.078 0.000 1.221 140 L HN 0.885 nan 8.230 nan 0.000 0.418 141 T N 6.038 120.649 114.554 0.095 0.000 2.767 141 T HA 0.499 4.849 4.350 0.000 0.000 0.284 141 T C -0.113 174.604 174.700 0.028 0.000 0.973 141 T CA -0.455 61.678 62.100 0.054 0.000 0.996 141 T CB 0.823 69.705 68.868 0.023 0.000 0.927 141 T HN 0.346 nan 8.240 nan 0.000 0.456 142 L N 4.662 125.848 121.223 -0.061 0.000 2.265 142 L HA 0.542 4.883 4.340 0.000 0.000 0.288 142 L C 0.119 176.836 176.870 -0.256 0.000 1.058 142 L CA -0.644 54.037 54.840 -0.265 0.000 0.809 142 L CB 0.733 42.647 42.059 -0.242 0.000 1.179 142 L HN 0.667 nan 8.230 nan 0.000 0.429 143 I N 3.889 124.254 120.570 -0.341 0.000 2.354 143 I HA 0.332 4.502 4.170 0.000 0.000 0.286 143 I C -0.494 175.477 176.117 -0.244 0.000 1.007 143 I CA -0.314 60.850 61.300 -0.226 0.000 1.167 143 I CB 1.276 39.188 38.000 -0.146 0.000 1.320 143 I HN 0.527 nan 8.210 nan 0.000 0.458 144 N N 9.685 128.266 118.700 -0.198 0.000 2.501 144 N HA 0.470 5.210 4.740 0.000 0.000 0.245 144 N C -2.243 173.181 175.510 -0.143 0.000 0.974 144 N CA -2.572 50.371 53.050 -0.178 0.000 0.941 144 N CB 1.535 39.915 38.487 -0.178 0.000 1.122 144 N HN 0.401 nan 8.380 nan 0.000 0.507 145 P HA 0.078 nan 4.420 nan 0.000 0.252 145 P C 0.437 177.682 177.300 -0.092 0.000 1.218 145 P CA 0.227 63.270 63.100 -0.096 0.000 0.807 145 P CB 0.094 31.750 31.700 -0.073 0.000 1.072 146 T N -1.414 113.088 114.554 -0.086 0.000 2.754 146 T HA 0.263 4.613 4.350 0.000 0.000 0.286 146 T C -1.888 172.706 174.700 -0.177 0.000 0.997 146 T CA -1.483 60.572 62.100 -0.075 0.000 0.982 146 T CB 0.541 69.432 68.868 0.038 0.000 1.027 146 T HN -0.130 nan 8.240 nan 0.000 0.529 147 P HA 0.235 nan 4.420 nan 0.000 0.261 147 P C -0.921 176.014 177.300 -0.608 0.000 1.352 147 P CA -0.134 62.696 63.100 -0.450 0.000 0.891 147 P CB -0.373 31.050 31.700 -0.462 0.000 1.383 148 Y N -1.123 119.072 120.300 -0.176 0.000 2.446 148 Y HA 0.396 4.946 4.550 0.000 0.000 0.338 148 Y C 0.707 176.432 175.900 -0.292 0.000 1.055 148 Y CA -1.351 56.622 58.100 -0.213 0.000 1.101 148 Y CB 0.852 39.210 38.460 -0.171 0.000 1.221 148 Y HN -0.224 nan 8.280 nan 0.000 0.460 149 Y N 2.529 122.686 120.300 -0.239 0.000 2.511 149 Y HA 0.205 4.755 4.550 -0.000 0.000 0.332 149 Y C -0.133 175.681 175.900 -0.143 0.000 1.177 149 Y CA 0.192 58.152 58.100 -0.233 0.000 1.422 149 Y CB 0.357 38.602 38.460 -0.359 0.000 1.271 149 Y HN 0.325 nan 8.280 nan 0.000 0.550 150 L N 3.847 125.102 121.223 0.052 0.000 2.294 150 L HA 0.314 4.654 4.340 0.000 0.000 0.283 150 L C -0.267 176.665 176.870 0.103 0.000 1.015 150 L CA -0.586 54.284 54.840 0.051 0.000 0.831 150 L CB 1.253 43.307 42.059 -0.008 0.000 1.217 150 L HN 0.605 nan 8.230 nan 0.000 0.420 151 T N 2.865 117.493 114.554 0.123 0.000 2.987 151 T HA 0.196 4.546 4.350 0.000 0.000 0.288 151 T C 0.265 175.038 174.700 0.121 0.000 0.981 151 T CA -0.284 61.896 62.100 0.133 0.000 1.031 151 T CB 0.146 69.097 68.868 0.139 0.000 0.976 151 T HN 0.149 nan 8.240 nan 0.000 0.612 152 V N 3.899 123.879 119.914 0.110 0.000 2.432 152 V HA 0.518 4.638 4.120 0.000 0.000 0.271 152 V C 0.699 176.872 176.094 0.133 0.000 1.046 152 V CA -0.239 62.137 62.300 0.127 0.000 0.945 152 V CB 1.207 33.064 31.823 0.057 0.000 0.992 152 V HN 0.816 nan 8.190 nan 0.000 0.471 153 T N 3.011 117.658 114.554 0.155 0.000 2.883 153 T HA 0.441 4.791 4.350 0.000 0.000 0.301 153 T C -0.383 174.397 174.700 0.134 0.000 1.158 153 T CA -0.398 61.776 62.100 0.123 0.000 1.007 153 T CB 1.230 70.158 68.868 0.100 0.000 1.186 153 T HN 0.867 nan 8.240 nan 0.000 0.499 154 E N 0.726 120.986 120.200 0.101 0.000 2.230 154 E HA -0.185 4.165 4.350 0.000 0.000 0.206 154 E C -0.978 175.692 176.600 0.117 0.000 1.309 154 E CA 0.019 56.472 56.400 0.088 0.000 0.697 154 E CB -0.890 28.849 29.700 0.065 0.000 1.146 154 E HN 0.312 nan 8.360 nan 0.000 0.363 155 L N 1.870 123.164 121.223 0.119 0.000 2.295 155 L HA 0.281 4.621 4.340 0.000 0.000 0.288 155 L C -0.348 176.564 176.870 0.070 0.000 1.079 155 L CA -0.022 54.895 54.840 0.130 0.000 0.830 155 L CB 0.546 42.682 42.059 0.127 0.000 1.200 155 L HN 0.062 nan 8.230 nan 0.000 0.438 156 N N 3.705 122.437 118.700 0.054 0.000 2.372 156 N HA 0.684 5.424 4.740 0.000 0.000 0.291 156 N C -0.780 174.714 175.510 -0.027 0.000 1.024 156 N CA -0.228 52.830 53.050 0.013 0.000 0.873 156 N CB 2.029 40.524 38.487 0.013 0.000 1.206 156 N HN 0.578 nan 8.380 nan 0.000 0.486 157 A N 1.701 124.502 122.820 -0.031 0.000 2.923 157 A HA 0.666 4.986 4.320 0.000 0.000 0.343 157 A C 1.073 178.636 177.584 -0.035 0.000 1.199 157 A CA 0.156 52.161 52.037 -0.054 0.000 0.878 157 A CB -0.865 18.103 19.000 -0.055 0.000 1.104 157 A HN 0.859 nan 8.150 nan 0.000 0.483 158 G N 1.235 110.016 108.800 -0.032 0.000 2.652 158 G HA2 -0.349 3.611 3.960 0.000 0.000 0.278 158 G HA3 -0.349 3.611 3.960 0.000 0.000 0.278 158 G C 1.134 176.026 174.900 -0.013 0.000 1.263 158 G CA 0.797 45.883 45.100 -0.022 0.000 0.966 158 G HN 1.024 nan 8.290 nan 0.000 0.544 159 T N 2.480 117.028 114.554 -0.010 0.000 3.043 159 T HA 0.219 4.569 4.350 0.000 0.000 0.263 159 T C 1.232 175.930 174.700 -0.002 0.000 1.094 159 T CA 1.081 63.178 62.100 -0.005 0.000 1.127 159 T CB 0.033 68.899 68.868 -0.004 0.000 0.905 159 T HN 0.450 nan 8.240 nan 0.000 0.490 160 R N 1.788 122.286 120.500 -0.004 0.000 2.297 160 R HA 0.434 4.774 4.340 0.000 0.000 0.308 160 R C -0.864 175.439 176.300 0.005 0.000 1.029 160 R CA -0.326 55.774 56.100 0.000 0.000 0.929 160 R CB 1.354 31.653 30.300 -0.001 0.000 1.046 160 R HN 0.079 nan 8.270 nan 0.000 0.461 161 V N 6.167 126.088 119.914 0.011 0.000 2.389 161 V HA 0.121 4.241 4.120 0.000 0.000 0.264 161 V C 0.307 176.415 176.094 0.023 0.000 1.049 161 V CA -0.168 62.143 62.300 0.020 0.000 0.932 161 V CB 0.619 32.453 31.823 0.019 0.000 1.011 161 V HN 0.453 nan 8.190 nan 0.000 0.475 162 L N 3.317 124.559 121.223 0.031 0.000 2.365 162 L HA 0.465 4.805 4.340 0.000 0.000 0.267 162 L C 0.717 177.614 176.870 0.044 0.000 1.033 162 L CA -0.442 54.420 54.840 0.035 0.000 0.802 162 L CB 0.423 42.504 42.059 0.038 0.000 1.267 162 L HN 0.510 nan 8.230 nan 0.000 0.457 163 E N 1.082 121.308 120.200 0.043 0.000 2.608 163 E HA -0.097 4.253 4.350 0.000 0.000 0.259 163 E C -0.434 176.202 176.600 0.060 0.000 0.951 163 E CA 0.027 56.455 56.400 0.047 0.000 0.945 163 E CB 0.332 30.058 29.700 0.044 0.000 0.916 163 E HN 0.386 nan 8.360 nan 0.000 0.477 164 N N 0.983 119.721 118.700 0.062 0.000 2.381 164 N HA 0.233 4.973 4.740 0.000 0.000 0.241 164 N C -0.682 174.875 175.510 0.079 0.000 1.279 164 N CA 0.503 53.599 53.050 0.075 0.000 0.896 164 N CB 1.193 39.723 38.487 0.072 0.000 1.118 164 N HN 0.517 nan 8.380 nan 0.000 0.438 165 A N 0.602 123.476 122.820 0.089 0.000 2.605 165 A HA 0.472 4.792 4.320 0.000 0.000 0.294 165 A C -1.707 175.938 177.584 0.100 0.000 1.062 165 A CA -0.616 51.473 52.037 0.087 0.000 0.682 165 A CB 1.055 20.097 19.000 0.069 0.000 1.278 165 A HN 0.442 nan 8.150 nan 0.000 0.410 166 L N 2.111 123.406 121.223 0.120 0.000 2.295 166 L HA 0.659 4.999 4.340 0.000 0.000 0.281 166 L C -1.079 175.879 176.870 0.147 0.000 1.018 166 L CA -0.301 54.640 54.840 0.169 0.000 0.841 166 L CB 1.257 43.449 42.059 0.222 0.000 1.218 166 L HN 0.463 nan 8.230 nan 0.000 0.424 167 V N 7.557 127.528 119.914 0.095 0.000 2.347 167 V HA 0.518 4.638 4.120 0.000 0.000 0.280 167 V C -2.025 174.006 176.094 -0.105 0.000 1.021 167 V CA -1.372 60.924 62.300 -0.007 0.000 0.847 167 V CB 1.096 32.870 31.823 -0.081 0.000 0.990 167 V HN 0.651 nan 8.190 nan 0.000 0.444 168 P HA 0.303 nan 4.420 nan 0.000 0.276 168 P C -2.825 174.149 177.300 -0.543 0.000 1.244 168 P CA -2.149 60.574 63.100 -0.627 0.000 0.801 168 P CB 0.359 31.872 31.700 -0.312 0.000 1.006 169 P HA -0.025 nan 4.420 nan 0.000 0.261 169 P C 0.526 177.668 177.300 -0.263 0.000 1.165 169 P CA 1.063 63.911 63.100 -0.420 0.000 0.759 169 P CB -0.357 31.103 31.700 -0.399 0.000 0.772 170 M N 0.399 119.881 119.600 -0.197 0.000 2.210 170 M HA -0.245 4.235 4.480 0.000 0.000 0.198 170 M C 0.637 176.862 176.300 -0.125 0.000 0.319 170 M CA 1.189 56.404 55.300 -0.141 0.000 0.399 170 M CB -1.922 30.607 32.600 -0.119 0.000 1.227 170 M HN 0.613 nan 8.290 nan 0.000 0.931 171 G N -0.095 108.621 108.800 -0.139 0.000 2.911 171 G HA2 0.873 4.833 3.960 0.000 0.000 0.299 171 G HA3 0.873 4.833 3.960 0.000 0.000 0.299 171 G C -1.352 173.482 174.900 -0.111 0.000 1.283 171 G CA -0.607 44.426 45.100 -0.111 0.000 0.805 171 G HN 0.432 nan 8.290 nan 0.000 0.548 172 E N -1.079 119.070 120.200 -0.085 0.000 2.412 172 E HA 0.659 5.009 4.350 0.000 0.000 0.279 172 E C -1.486 175.086 176.600 -0.047 0.000 0.984 172 E CA -0.931 55.421 56.400 -0.079 0.000 0.788 172 E CB 2.002 31.662 29.700 -0.067 0.000 1.277 172 E HN 0.379 nan 8.360 nan 0.000 0.455 173 S N -0.270 115.406 115.700 -0.041 0.000 2.667 173 S HA 0.909 5.380 4.470 0.000 0.000 0.292 173 S C -1.220 173.381 174.600 0.002 0.000 1.126 173 S CA -0.781 57.415 58.200 -0.007 0.000 0.881 173 S CB 1.861 65.066 63.200 0.008 0.000 1.132 173 S HN 0.717 nan 8.310 nan 0.000 0.492 174 A N 0.883 123.714 122.820 0.019 0.000 2.449 174 A HA 0.858 5.179 4.320 0.000 0.000 0.302 174 A C -1.371 176.234 177.584 0.035 0.000 1.048 174 A CA -0.636 51.417 52.037 0.026 0.000 0.708 174 A CB 1.280 20.292 19.000 0.021 0.000 1.274 174 A HN 0.604 nan 8.150 nan 0.000 0.410 175 V N 1.403 121.343 119.914 0.043 0.000 3.007 175 V HA 0.412 4.532 4.120 0.000 0.000 0.311 175 V C -0.536 175.579 176.094 0.035 0.000 1.120 175 V CA -1.005 61.320 62.300 0.042 0.000 0.980 175 V CB 2.297 34.152 31.823 0.053 0.000 1.033 175 V HN 0.907 nan 8.190 nan 0.000 0.429 176 K N 2.411 122.828 120.400 0.028 0.000 2.412 176 K HA 0.485 4.805 4.320 0.000 0.000 0.281 176 K C -0.592 176.020 176.600 0.020 0.000 1.027 176 K CA 0.386 56.686 56.287 0.022 0.000 0.989 176 K CB 0.430 32.941 32.500 0.018 0.000 0.935 176 K HN 0.520 nan 8.250 nan 0.000 0.475 184 N N 1.033 119.704 118.700 -0.048 0.000 2.455 184 N HA 0.535 5.276 4.740 0.000 0.000 0.280 184 N C -1.303 174.158 175.510 -0.082 0.000 1.055 184 N CA -0.265 52.752 53.050 -0.055 0.000 0.961 184 N CB 0.184 38.650 38.487 -0.035 0.000 1.121 184 N HN 0.516 nan 8.380 nan 0.000 0.476 185 I N 2.629 123.123 120.570 -0.128 0.000 2.315 185 I HA 0.233 4.404 4.170 0.000 0.000 0.291 185 I C 0.280 176.348 176.117 -0.081 0.000 1.006 185 I CA -0.525 60.659 61.300 -0.194 0.000 1.265 185 I CB 1.097 38.801 38.000 -0.495 0.000 1.387 185 I HN 0.569 nan 8.210 nan 0.000 0.475 186 T N 3.216 117.761 114.554 -0.015 0.000 2.912 186 T HA 0.763 5.113 4.350 0.000 0.000 0.288 186 T C -0.821 173.984 174.700 0.175 0.000 1.030 186 T CA -0.740 61.389 62.100 0.048 0.000 1.020 186 T CB 1.945 70.811 68.868 -0.004 0.000 1.056 186 T HN 0.553 nan 8.240 nan 0.000 0.480 187 Y N -1.066 119.260 120.300 0.044 0.000 2.573 187 Y HA 0.713 5.263 4.550 -0.000 0.000 0.328 187 Y C -1.239 174.705 175.900 0.074 0.000 1.170 187 Y CA -1.436 56.713 58.100 0.082 0.000 1.078 187 Y CB 1.216 39.779 38.460 0.173 0.000 1.341 187 Y HN 0.845 nan 8.280 nan 0.000 0.459 188 R N 1.033 121.631 120.500 0.164 0.000 2.923 188 R HA 0.861 5.201 4.340 0.000 0.000 0.252 188 R C -0.932 175.500 176.300 0.221 0.000 1.130 188 R CA -0.791 55.353 56.100 0.073 0.000 1.043 188 R CB 2.036 32.357 30.300 0.035 0.000 1.205 188 R HN 0.921 nan 8.270 nan 0.000 0.495 189 T N -2.220 112.420 114.554 0.144 0.000 2.903 189 T HA 0.540 4.890 4.350 0.000 0.000 0.299 189 T C -0.171 174.581 174.700 0.086 0.000 1.093 189 T CA -0.827 61.360 62.100 0.145 0.000 1.002 189 T CB 1.160 70.116 68.868 0.147 0.000 1.127 189 T HN 0.353 nan 8.240 nan 0.000 0.488 190 I N 3.612 124.231 120.570 0.081 0.000 2.365 190 I HA 0.308 4.478 4.170 0.000 0.000 0.291 190 I C 0.477 176.616 176.117 0.037 0.000 1.004 190 I CA -0.865 60.472 61.300 0.062 0.000 1.311 190 I CB 1.115 39.158 38.000 0.072 0.000 1.401 190 I HN 0.822 nan 8.210 nan 0.000 0.491 191 N N 3.991 122.698 118.700 0.013 0.000 2.495 191 N HA 0.114 4.854 4.740 0.000 0.000 0.294 191 N C 0.333 175.767 175.510 -0.126 0.000 1.276 191 N CA -0.490 52.522 53.050 -0.063 0.000 0.973 191 N CB 0.264 38.709 38.487 -0.071 0.000 1.143 191 N HN 0.340 nan 8.380 nan 0.000 0.589 192 D N -1.455 118.747 120.400 -0.329 0.000 2.265 192 D HA -0.150 4.490 4.640 0.000 0.000 0.208 192 D C 0.673 176.723 176.300 -0.417 0.000 0.977 192 D CA 1.436 55.175 54.000 -0.436 0.000 0.871 192 D CB -0.304 40.030 40.800 -0.777 0.000 0.925 192 D HN 0.582 nan 8.370 nan 0.000 0.485 193 Y N -1.028 119.273 120.300 0.001 0.000 2.457 193 Y HA 0.287 4.837 4.550 0.000 0.000 0.263 193 Y C 1.903 177.804 175.900 0.001 0.000 1.164 193 Y CA -0.124 57.973 58.100 -0.005 0.000 1.274 193 Y CB 0.707 39.160 38.460 -0.011 0.000 1.097 193 Y HN -0.010 nan 8.280 nan 0.000 0.523 194 G N 0.619 109.473 108.800 0.090 0.000 2.159 194 G HA2 -0.257 3.704 3.960 0.000 0.000 0.256 194 G HA3 -0.257 3.704 3.960 0.000 0.000 0.256 194 G C 0.190 175.136 174.900 0.078 0.000 0.977 194 G CA 0.031 45.174 45.100 0.072 0.000 0.652 194 G HN 0.573 nan 8.290 nan 0.000 0.531 195 A N -0.142 122.738 122.820 0.100 0.000 2.303 195 A HA 0.808 5.128 4.320 0.000 0.000 0.317 195 A C 0.455 178.076 177.584 0.062 0.000 1.149 195 A CA -0.585 51.500 52.037 0.079 0.000 0.822 195 A CB 0.766 19.820 19.000 0.091 0.000 1.131 195 A HN 0.778 nan 8.150 nan 0.000 0.493 196 L N 2.541 123.792 121.223 0.047 0.000 2.418 196 L HA 0.183 4.523 4.340 0.000 0.000 0.274 196 L C 1.356 178.244 176.870 0.030 0.000 1.135 196 L CA -0.314 54.550 54.840 0.040 0.000 0.870 196 L CB 0.473 42.551 42.059 0.031 0.000 1.154 196 L HN 0.979 nan 8.230 nan 0.000 0.462 197 T N 1.872 116.442 114.554 0.027 0.000 2.701 197 T HA 0.243 4.593 4.350 0.000 0.000 0.303 197 T C -2.339 172.352 174.700 -0.015 0.000 1.030 197 T CA -1.423 60.682 62.100 0.009 0.000 1.010 197 T CB 0.168 69.038 68.868 0.005 0.000 1.007 197 T HN 0.363 nan 8.240 nan 0.000 0.532 198 P HA 0.207 nan 4.420 nan 0.000 0.271 198 P C -0.332 176.910 177.300 -0.095 0.000 1.216 198 P CA -0.502 62.568 63.100 -0.050 0.000 0.771 198 P CB 0.391 32.066 31.700 -0.042 0.000 0.864 199 K N 3.407 123.755 120.400 -0.086 0.000 2.530 199 K HA 0.042 4.362 4.320 0.000 0.000 0.280 199 K C -0.077 176.410 176.600 -0.187 0.000 1.004 199 K CA 0.686 56.898 56.287 -0.124 0.000 1.071 199 K CB -0.050 32.406 32.500 -0.074 0.000 0.876 199 K HN 0.458 nan 8.250 nan 0.000 0.487 200 M N 2.009 121.403 119.600 -0.343 0.000 2.716 200 M HA 0.230 4.710 4.480 0.000 0.000 0.307 200 M C -0.582 175.562 176.300 -0.259 0.000 1.223 200 M CA -0.787 54.283 55.300 -0.383 0.000 0.871 200 M CB 2.537 34.723 32.600 -0.690 0.000 1.739 200 M HN 0.516 nan 8.290 nan 0.000 0.475 201 T N 0.992 115.494 114.554 -0.086 0.000 2.771 201 T HA 0.334 4.684 4.350 0.000 0.000 0.291 201 T C 0.309 175.118 174.700 0.181 0.000 0.954 201 T CA -0.467 61.650 62.100 0.028 0.000 1.045 201 T CB 0.675 69.554 68.868 0.018 0.000 0.917 201 T HN 0.795 nan 8.240 nan 0.000 0.484 202 G N 3.329 112.222 108.800 0.156 0.000 2.563 202 G HA2 0.338 4.298 3.960 0.000 0.000 0.295 202 G HA3 0.338 4.298 3.960 0.000 0.000 0.295 202 G C 0.089 175.069 174.900 0.132 0.000 0.874 202 G CA -0.309 44.858 45.100 0.112 0.000 1.642 202 G HN 0.649 nan 8.290 nan 0.000 0.483 203 V N 5.008 125.118 119.914 0.327 0.000 2.498 203 V HA 0.190 4.310 4.120 0.000 0.000 0.279 203 V C 0.674 176.947 176.094 0.298 0.000 1.048 203 V CA -0.972 61.467 62.300 0.232 0.000 0.967 203 V CB 1.138 33.077 31.823 0.193 0.000 0.988 203 V HN 0.563 nan 8.190 nan 0.000 0.473 204 M N 3.678 123.388 119.600 0.184 0.000 2.113 204 M HA 0.256 4.737 4.480 0.000 0.000 0.288 204 M C 0.476 176.844 176.300 0.113 0.000 1.225 204 M CA 0.143 55.541 55.300 0.163 0.000 1.148 204 M CB -0.075 32.579 32.600 0.090 0.000 1.388 204 M HN 0.928 nan 8.290 nan 0.000 0.469 205 E N 0.000 120.250 120.200 0.083 0.000 2.725 205 E HA 0.000 4.350 4.350 0.000 0.000 0.291 205 E CA 0.000 56.424 56.400 0.041 0.000 0.976 205 E CB 0.000 29.710 29.700 0.017 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440