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 1ajk_1_B DATA FIRST_RESID 1 DATA SEQUENCE NTGIVSSFFT YTGPAHGTQW DEIDIEFLGK DTTKVQFNYY TNGVGGHEKV DATA SEQUENCE ISLGFDASKG FHTYAFDWQP GYIKWYVDGV LKHTATANIP STPGKIMMNL DATA SEQUENCE WNGTXXXXXX XXXXXXXPLY AEYDWVKYTS NQTGGSFFEP FNSYNSGTWE DATA SEQUENCE KADGYSNGGV FNcTWRANNV NFTNDGKLKL GLTSSAYNKF DcAEYRSTNI DATA SEQUENCE YGYGLYEVSM KPAK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.446 175.510 -0.106 0.000 1.280 1 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 1 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 2 T N 0.105 114.577 114.554 -0.138 0.000 3.044 2 T HA 0.492 4.913 4.350 0.120 0.000 0.250 2 T C 1.188 175.723 174.700 -0.274 0.000 1.081 2 T CA 0.792 62.768 62.100 -0.206 0.000 1.040 2 T CB 0.251 68.970 68.868 -0.248 0.000 0.962 2 T HN 0.789 nan 8.240 nan 0.000 0.506 3 G N 2.575 111.222 108.800 -0.256 0.000 2.556 3 G HA2 -0.286 3.746 3.960 0.120 0.000 0.283 3 G HA3 -0.286 3.746 3.960 0.120 0.000 0.283 3 G C -0.121 174.552 174.900 -0.378 0.000 1.177 3 G CA 0.136 45.070 45.100 -0.275 0.000 0.978 3 G HN 0.927 nan 8.290 nan 0.000 0.554 4 I N -1.314 119.044 120.570 -0.353 0.000 2.412 4 I HA 0.787 5.029 4.170 0.120 0.000 0.296 4 I C -0.129 175.721 176.117 -0.445 0.000 0.987 4 I CA -1.109 59.952 61.300 -0.398 0.000 1.180 4 I CB 2.201 40.036 38.000 -0.276 0.000 1.340 4 I HN 0.598 nan 8.210 nan 0.000 0.455 5 V N 5.241 124.773 119.914 -0.637 0.000 2.588 5 V HA 0.552 4.744 4.120 0.120 0.000 0.304 5 V C -0.109 175.820 176.094 -0.275 0.000 1.042 5 V CA -0.357 61.591 62.300 -0.586 0.000 0.877 5 V CB 1.663 32.834 31.823 -1.086 0.000 0.996 5 V HN 0.914 nan 8.190 nan 0.000 0.425 6 S N 2.918 118.624 115.700 0.009 0.000 2.501 6 S HA 0.874 5.416 4.470 0.120 0.000 0.301 6 S C -0.160 174.692 174.600 0.421 0.000 1.096 6 S CA -0.602 57.731 58.200 0.223 0.000 1.063 6 S CB 1.820 65.117 63.200 0.160 0.000 1.042 6 S HN 1.037 nan 8.310 nan 0.000 0.494 7 S N 1.507 117.554 115.700 0.579 0.000 2.638 7 S HA 0.837 5.379 4.470 0.120 0.000 0.274 7 S C -1.498 173.610 174.600 0.847 0.000 1.157 7 S CA -0.854 57.738 58.200 0.654 0.000 0.826 7 S CB 1.421 64.977 63.200 0.594 0.000 1.139 7 S HN 0.597 nan 8.310 nan 0.000 0.474 8 F N 2.131 122.496 119.950 0.693 0.000 2.557 8 F HA 0.807 5.399 4.527 0.108 0.000 0.316 8 F C -1.776 174.486 175.800 0.769 0.000 1.141 8 F CA -0.990 57.399 58.000 0.648 0.000 0.922 8 F CB 1.393 40.748 39.000 0.593 0.000 1.194 8 F HN 0.860 nan 8.300 nan 0.000 0.443 9 F N 1.420 121.186 119.950 -0.306 0.000 2.741 9 F HA 0.693 5.286 4.527 0.110 0.000 0.311 9 F C -1.285 174.427 175.800 -0.147 0.000 1.149 9 F CA -1.004 56.956 58.000 -0.066 0.000 0.930 9 F CB 0.660 39.752 39.000 0.153 0.000 1.312 9 F HN 0.464 nan 8.300 nan 0.000 0.450 10 T N -0.519 114.066 114.554 0.051 0.000 2.902 10 T HA 0.715 5.137 4.350 0.120 0.000 0.283 10 T C -1.606 173.193 174.700 0.165 0.000 1.009 10 T CA -0.617 61.435 62.100 -0.080 0.000 1.051 10 T CB 2.031 70.758 68.868 -0.235 0.000 0.999 10 T HN 1.070 nan 8.240 nan 0.000 0.474 11 Y N 0.143 120.412 120.300 -0.051 0.000 2.519 11 Y HA 0.584 5.208 4.550 0.123 0.000 0.336 11 Y C -0.863 175.023 175.900 -0.023 0.000 1.089 11 Y CA -0.510 57.645 58.100 0.092 0.000 1.025 11 Y CB 2.233 40.800 38.460 0.179 0.000 1.318 11 Y HN 1.086 nan 8.280 nan 0.000 0.452 12 T N 2.985 117.073 114.554 -0.777 0.000 2.853 12 T HA 0.844 5.266 4.350 0.120 0.000 0.311 12 T C -0.927 173.341 174.700 -0.720 0.000 1.307 12 T CA 0.110 61.861 62.100 -0.580 0.000 1.019 12 T CB 1.460 70.201 68.868 -0.211 0.000 1.264 12 T HN 1.434 nan 8.240 nan 0.000 0.497 13 G N 2.149 110.815 108.800 -0.223 0.000 2.489 13 G HA2 0.488 4.520 3.960 0.120 0.000 0.305 13 G HA3 0.488 4.520 3.960 0.120 0.000 0.305 13 G C -2.546 172.392 174.900 0.064 0.000 1.311 13 G CA -0.595 44.465 45.100 -0.066 0.000 0.813 13 G HN 0.460 nan 8.290 nan 0.000 0.480 14 P HA -0.097 nan 4.420 nan 0.000 0.217 14 P C 2.028 179.294 177.300 -0.056 0.000 1.151 14 P CA 2.603 65.706 63.100 0.006 0.000 0.849 14 P CB 0.156 31.857 31.700 0.002 0.000 0.787 15 A N -1.454 121.290 122.820 -0.128 0.000 2.121 15 A HA -0.165 4.227 4.320 0.120 0.000 0.218 15 A C 1.104 178.419 177.584 -0.448 0.000 1.154 15 A CA 1.352 53.207 52.037 -0.304 0.000 0.679 15 A CB -1.396 17.367 19.000 -0.396 0.000 0.795 15 A HN 0.345 nan 8.150 nan 0.000 0.458 16 H N -2.027 117.041 119.070 -0.002 0.000 2.505 16 H HA 0.408 5.036 4.556 0.119 0.000 0.286 16 H C 1.380 176.691 175.328 -0.028 0.000 1.072 16 H CA 0.379 56.417 56.048 -0.017 0.000 1.141 16 H CB 0.432 30.187 29.762 -0.012 0.000 1.550 16 H HN 0.494 nan 8.280 nan 0.000 0.547 17 G N 0.867 109.684 108.800 0.027 0.000 2.176 17 G HA2 -0.322 3.710 3.960 0.120 0.000 0.253 17 G HA3 -0.322 3.710 3.960 0.120 0.000 0.253 17 G C 0.644 175.559 174.900 0.025 0.000 0.979 17 G CA 0.561 45.671 45.100 0.017 0.000 0.641 17 G HN 0.691 nan 8.290 nan 0.000 0.530 18 T N -2.774 111.804 114.554 0.040 0.000 2.804 18 T HA 0.676 5.098 4.350 0.120 0.000 0.290 18 T C 0.247 174.980 174.700 0.055 0.000 1.099 18 T CA 0.255 62.378 62.100 0.038 0.000 1.011 18 T CB 1.581 70.466 68.868 0.028 0.000 1.291 18 T HN 1.019 nan 8.240 nan 0.000 0.523 19 Q N 0.037 119.876 119.800 0.065 0.000 2.492 19 Q HA 0.153 4.564 4.340 0.120 0.000 0.238 19 Q C -0.931 175.158 176.000 0.148 0.000 1.045 19 Q CA -0.799 55.066 55.803 0.103 0.000 0.934 19 Q CB 0.372 29.163 28.738 0.089 0.000 1.276 19 Q HN 0.736 nan 8.270 nan 0.000 0.521 20 W N 2.967 124.249 121.300 -0.030 0.000 2.433 20 W HA 0.336 5.067 4.660 0.118 0.000 0.331 20 W C -1.681 174.815 176.519 -0.038 0.000 1.110 20 W CA -0.872 56.418 57.345 -0.091 0.000 1.450 20 W CB 0.146 29.590 29.460 -0.028 0.000 1.348 20 W HN 0.635 nan 8.180 nan 0.000 0.415 21 D N 4.071 124.544 120.400 0.121 0.000 2.505 21 D HA 0.353 5.065 4.640 0.120 0.000 0.249 21 D C -1.028 175.300 176.300 0.046 0.000 1.082 21 D CA -0.203 53.809 54.000 0.019 0.000 0.839 21 D CB 1.800 42.615 40.800 0.025 0.000 1.317 21 D HN 0.469 nan 8.370 nan 0.000 0.497 22 E N 1.892 122.136 120.200 0.074 0.000 2.363 22 E HA 0.484 4.906 4.350 0.120 0.000 0.281 22 E C -1.624 175.047 176.600 0.118 0.000 0.953 22 E CA -0.599 55.923 56.400 0.204 0.000 0.778 22 E CB 1.451 31.510 29.700 0.599 0.000 1.220 22 E HN 0.328 nan 8.360 nan 0.000 0.431 23 I N 3.040 123.593 120.570 -0.029 0.000 2.498 23 I HA 0.394 4.636 4.170 0.120 0.000 0.290 23 I C -0.943 175.210 176.117 0.060 0.000 1.032 23 I CA -0.806 60.371 61.300 -0.204 0.000 1.073 23 I CB 1.788 39.199 38.000 -0.981 0.000 1.251 23 I HN 0.435 nan 8.210 nan 0.000 0.426 24 D N 6.987 127.558 120.400 0.285 0.000 2.457 24 D HA 0.601 5.313 4.640 0.120 0.000 0.240 24 D C -0.628 176.020 176.300 0.579 0.000 1.041 24 D CA -0.220 54.036 54.000 0.427 0.000 0.861 24 D CB 3.120 44.116 40.800 0.327 0.000 1.394 24 D HN 0.254 nan 8.370 nan 0.000 0.473 25 I N 1.452 122.389 120.570 0.611 0.000 2.439 25 I HA 0.221 4.462 4.170 0.120 0.000 0.283 25 I C -0.339 175.911 176.117 0.221 0.000 1.023 25 I CA -0.411 61.202 61.300 0.521 0.000 1.100 25 I CB 1.618 40.031 38.000 0.689 0.000 1.238 25 I HN 0.061 nan 8.210 nan 0.000 0.445 26 E N 5.553 125.694 120.200 -0.097 0.000 2.266 26 E HA 0.577 4.999 4.350 0.120 0.000 0.268 26 E C -1.575 174.749 176.600 -0.462 0.000 0.879 26 E CA -0.699 55.625 56.400 -0.127 0.000 0.762 26 E CB 2.762 32.453 29.700 -0.016 0.000 1.199 26 E HN 0.259 nan 8.360 nan 0.000 0.422 27 F N 1.862 121.774 119.950 -0.063 0.000 2.482 27 F HA 0.367 4.972 4.527 0.131 0.000 0.331 27 F C -0.545 175.154 175.800 -0.168 0.000 1.115 27 F CA -0.994 56.925 58.000 -0.135 0.000 0.955 27 F CB 0.848 39.766 39.000 -0.137 0.000 1.136 27 F HN 0.161 nan 8.300 nan 0.000 0.452 28 L N 2.389 123.592 121.223 -0.032 0.000 2.289 28 L HA 0.429 4.841 4.340 0.120 0.000 0.285 28 L C 1.415 178.229 176.870 -0.094 0.000 1.049 28 L CA 0.080 54.848 54.840 -0.121 0.000 0.804 28 L CB 1.257 43.226 42.059 -0.151 0.000 1.195 28 L HN 0.843 nan 8.230 nan 0.000 0.428 29 G N 2.792 111.514 108.800 -0.130 0.000 2.462 29 G HA2 -0.259 3.773 3.960 0.120 0.000 0.220 29 G HA3 -0.259 3.773 3.960 0.120 0.000 0.220 29 G C 1.372 176.209 174.900 -0.105 0.000 1.121 29 G CA 0.988 46.018 45.100 -0.116 0.000 0.758 29 G HN 0.807 nan 8.290 nan 0.000 0.559 30 K N -0.523 119.809 120.400 -0.114 0.000 2.152 30 K HA -0.087 4.305 4.320 0.120 0.000 0.206 30 K C 0.162 176.712 176.600 -0.083 0.000 1.048 30 K CA 1.445 57.672 56.287 -0.099 0.000 0.933 30 K CB 0.140 32.576 32.500 -0.105 0.000 0.721 30 K HN 0.192 nan 8.250 nan 0.000 0.447 31 D N 0.852 121.203 120.400 -0.083 0.000 2.336 31 D HA 0.055 4.767 4.640 0.120 0.000 0.248 31 D C -0.621 175.645 176.300 -0.057 0.000 1.326 31 D CA -0.511 53.445 54.000 -0.073 0.000 0.973 31 D CB 1.512 42.262 40.800 -0.083 0.000 1.255 31 D HN 0.212 nan 8.370 nan 0.000 0.558 32 T N -0.398 114.129 114.554 -0.045 0.000 3.324 32 T HA 0.059 4.481 4.350 0.120 0.000 0.250 32 T C 1.246 175.930 174.700 -0.027 0.000 1.059 32 T CA 0.224 62.314 62.100 -0.016 0.000 0.951 32 T CB -0.391 68.446 68.868 -0.051 0.000 1.030 32 T HN 0.306 nan 8.240 nan 0.000 0.576 33 T N -1.992 112.521 114.554 -0.067 0.000 3.069 33 T HA 0.365 4.786 4.350 0.120 0.000 0.252 33 T C 0.330 174.924 174.700 -0.177 0.000 1.053 33 T CA -0.454 61.571 62.100 -0.125 0.000 0.964 33 T CB 0.069 68.876 68.868 -0.101 0.000 1.005 33 T HN 0.342 nan 8.240 nan 0.000 0.532 34 K N 0.123 120.442 120.400 -0.135 0.000 2.400 34 K HA 0.783 5.175 4.320 0.120 0.000 0.246 34 K C -1.693 174.786 176.600 -0.202 0.000 0.995 34 K CA -0.995 55.177 56.287 -0.193 0.000 0.840 34 K CB 3.066 35.452 32.500 -0.190 0.000 1.293 34 K HN 0.015 nan 8.250 nan 0.000 0.445 35 V N 0.840 120.528 119.914 -0.377 0.000 3.007 35 V HA 0.355 4.547 4.120 0.120 0.000 0.311 35 V C -1.706 173.926 176.094 -0.769 0.000 1.120 35 V CA -0.510 61.414 62.300 -0.626 0.000 0.980 35 V CB 2.127 33.525 31.823 -0.710 0.000 1.033 35 V HN 0.797 nan 8.190 nan 0.000 0.429 36 Q N 3.386 122.753 119.800 -0.721 0.000 2.333 36 Q HA 0.579 4.991 4.340 0.120 0.000 0.267 36 Q C -2.027 173.659 176.000 -0.523 0.000 1.012 36 Q CA -0.562 54.871 55.803 -0.616 0.000 0.824 36 Q CB 1.704 30.235 28.738 -0.345 0.000 1.290 36 Q HN 0.648 nan 8.270 nan 0.000 0.449 37 F N 2.318 122.006 119.950 -0.437 0.000 2.458 37 F HA 0.615 5.211 4.527 0.116 0.000 0.330 37 F C 0.427 176.014 175.800 -0.355 0.000 1.082 37 F CA -0.918 56.738 58.000 -0.572 0.000 0.995 37 F CB 1.643 39.785 39.000 -1.429 0.000 1.170 37 F HN 0.570 nan 8.300 nan 0.000 0.478 38 N N 0.770 119.558 118.700 0.146 0.000 3.116 38 N HA 0.510 5.322 4.740 0.120 0.000 0.244 38 N C -2.041 173.707 175.510 0.397 0.000 1.485 38 N CA -0.705 52.429 53.050 0.140 0.000 0.884 38 N CB 1.846 40.339 38.487 0.010 0.000 1.415 38 N HN 0.491 nan 8.380 nan 0.000 0.524 39 Y N -1.557 118.799 120.300 0.093 0.000 2.604 39 Y HA 0.666 5.287 4.550 0.118 0.000 0.331 39 Y C -2.061 173.771 175.900 -0.112 0.000 1.158 39 Y CA -1.014 57.125 58.100 0.064 0.000 1.056 39 Y CB 0.583 39.048 38.460 0.009 0.000 1.330 39 Y HN 0.381 nan 8.280 nan 0.000 0.457 40 Y N 0.525 120.839 120.300 0.023 0.000 2.425 40 Y HA 0.723 5.344 4.550 0.119 0.000 0.344 40 Y C -0.503 175.305 175.900 -0.154 0.000 0.969 40 Y CA -0.969 56.978 58.100 -0.254 0.000 1.052 40 Y CB 2.847 40.835 38.460 -0.787 0.000 1.215 40 Y HN 0.738 nan 8.280 nan 0.000 0.451 41 T N 2.987 117.547 114.554 0.010 0.000 2.890 41 T HA 0.188 4.610 4.350 0.120 0.000 0.295 41 T C -0.377 174.322 174.700 -0.002 0.000 0.993 41 T CA -0.969 61.163 62.100 0.053 0.000 0.979 41 T CB 0.498 69.453 68.868 0.145 0.000 0.967 41 T HN 0.664 nan 8.240 nan 0.000 0.441 42 N N 2.308 121.008 118.700 0.001 0.000 2.705 42 N HA -0.235 4.577 4.740 0.120 0.000 0.255 42 N C 1.171 176.679 175.510 -0.004 0.000 1.008 42 N CA 1.816 54.884 53.050 0.030 0.000 0.742 42 N CB -1.286 37.233 38.487 0.053 0.000 0.906 42 N HN 1.317 nan 8.380 nan 0.000 0.541 43 G N -2.277 106.428 108.800 -0.159 0.000 2.189 43 G HA2 -0.292 3.740 3.960 0.120 0.000 0.267 43 G HA3 -0.292 3.740 3.960 0.120 0.000 0.267 43 G C 0.070 174.837 174.900 -0.222 0.000 0.975 43 G CA 0.451 45.386 45.100 -0.274 0.000 0.644 43 G HN 0.885 nan 8.290 nan 0.000 0.537 44 V N 1.268 121.092 119.914 -0.150 0.000 2.348 44 V HA 0.678 4.869 4.120 0.120 0.000 0.270 44 V C 1.234 177.134 176.094 -0.324 0.000 1.037 44 V CA 0.311 62.524 62.300 -0.145 0.000 0.872 44 V CB 0.772 32.548 31.823 -0.079 0.000 1.002 44 V HN 0.562 nan 8.190 nan 0.000 0.464 45 G N 2.985 111.475 108.800 -0.518 0.000 3.365 45 G HA2 0.549 4.581 3.960 0.120 0.000 0.185 45 G HA3 0.549 4.581 3.960 0.120 0.000 0.185 45 G C 0.901 175.151 174.900 -1.083 0.000 1.565 45 G CA 0.030 44.466 45.100 -1.106 0.000 0.984 45 G HN 1.583 nan 8.290 nan 0.000 0.604 46 G N -1.269 107.038 108.800 -0.821 0.000 2.160 46 G HA2 -0.219 3.813 3.960 0.120 0.000 0.244 46 G HA3 -0.219 3.813 3.960 0.120 0.000 0.244 46 G C 0.274 174.741 174.900 -0.722 0.000 1.022 46 G CA 0.920 45.646 45.100 -0.622 0.000 0.741 46 G HN 0.885 nan 8.290 nan 0.000 0.508 47 H N -0.405 118.404 119.070 -0.436 0.000 2.486 47 H HA 0.385 5.013 4.556 0.119 0.000 0.284 47 H C 0.651 175.837 175.328 -0.238 0.000 1.103 47 H CA -0.359 55.473 56.048 -0.361 0.000 1.089 47 H CB 0.479 29.826 29.762 -0.691 0.000 1.603 47 H HN 0.454 nan 8.280 nan 0.000 0.557 48 E N 1.960 122.054 120.200 -0.176 0.000 2.452 48 E HA 0.059 4.481 4.350 0.120 0.000 0.261 48 E C 0.128 176.604 176.600 -0.208 0.000 0.987 48 E CA 0.358 56.651 56.400 -0.179 0.000 0.926 48 E CB 0.497 30.092 29.700 -0.176 0.000 0.934 48 E HN 0.160 nan 8.360 nan 0.000 0.452 49 K N 1.860 122.074 120.400 -0.309 0.000 2.541 49 K HA 0.382 4.774 4.320 0.120 0.000 0.250 49 K C -1.872 174.424 176.600 -0.506 0.000 0.950 49 K CA -0.621 55.403 56.287 -0.439 0.000 0.805 49 K CB 1.234 33.290 32.500 -0.740 0.000 1.166 49 K HN 0.274 nan 8.250 nan 0.000 0.430 50 V N 6.435 126.103 119.914 -0.410 0.000 2.398 50 V HA 0.536 4.728 4.120 0.120 0.000 0.286 50 V C -0.046 175.809 176.094 -0.399 0.000 1.026 50 V CA -0.715 61.333 62.300 -0.420 0.000 0.868 50 V CB 0.762 32.409 31.823 -0.294 0.000 0.982 50 V HN 0.796 nan 8.190 nan 0.000 0.443 51 I N 1.607 121.892 120.570 -0.475 0.000 2.646 51 I HA 0.707 4.949 4.170 0.120 0.000 0.299 51 I C 0.014 175.972 176.117 -0.265 0.000 1.036 51 I CA -0.239 60.869 61.300 -0.320 0.000 1.074 51 I CB 2.352 40.195 38.000 -0.262 0.000 1.258 51 I HN 0.364 nan 8.210 nan 0.000 0.430 52 S N 4.654 120.243 115.700 -0.184 0.000 2.474 52 S HA 0.413 4.955 4.470 0.120 0.000 0.276 52 S C 0.973 175.454 174.600 -0.199 0.000 1.227 52 S CA -0.592 57.503 58.200 -0.176 0.000 1.050 52 S CB 0.912 64.039 63.200 -0.122 0.000 0.939 52 S HN 0.636 nan 8.310 nan 0.000 0.490 53 L N 2.981 124.013 121.223 -0.318 0.000 2.179 53 L HA 0.155 4.567 4.340 0.120 0.000 0.208 53 L C 1.924 178.524 176.870 -0.450 0.000 1.096 53 L CA 0.708 55.225 54.840 -0.540 0.000 0.779 53 L CB -0.447 40.941 42.059 -1.119 0.000 0.922 53 L HN 0.960 nan 8.230 nan 0.000 0.443 54 G N 0.146 108.775 108.800 -0.286 0.000 2.141 54 G HA2 -0.289 3.743 3.960 0.120 0.000 0.242 54 G HA3 -0.289 3.743 3.960 0.120 0.000 0.242 54 G C 0.040 174.984 174.900 0.073 0.000 0.982 54 G CA 0.188 45.252 45.100 -0.059 0.000 0.662 54 G HN 0.344 nan 8.290 nan 0.000 0.527 55 F N -1.853 118.094 119.950 -0.005 0.000 2.719 55 F HA 0.683 5.279 4.527 0.115 0.000 0.309 55 F C -1.099 174.688 175.800 -0.022 0.000 1.138 55 F CA -2.049 55.947 58.000 -0.007 0.000 0.943 55 F CB 0.767 39.760 39.000 -0.012 0.000 1.304 55 F HN -0.030 nan 8.300 nan 0.000 0.445 56 D N 1.716 122.273 120.400 0.262 0.000 2.365 56 D HA 0.456 5.168 4.640 0.120 0.000 0.237 56 D C 1.036 177.494 176.300 0.263 0.000 1.190 56 D CA 0.359 54.448 54.000 0.149 0.000 0.867 56 D CB 1.734 42.580 40.800 0.078 0.000 1.050 56 D HN 0.874 nan 8.370 nan 0.000 0.491 57 A N 3.214 126.159 122.820 0.208 0.000 1.978 57 A HA -0.192 4.200 4.320 0.120 0.000 0.220 57 A C 2.051 179.624 177.584 -0.017 0.000 1.170 57 A CA 1.915 54.073 52.037 0.201 0.000 0.636 57 A CB -0.555 18.455 19.000 0.017 0.000 0.810 57 A HN 0.630 nan 8.150 nan 0.000 0.448 58 S N -1.062 114.583 115.700 -0.091 0.000 2.547 58 S HA -0.015 4.527 4.470 0.120 0.000 0.235 58 S C 1.312 175.838 174.600 -0.124 0.000 0.980 58 S CA 0.991 59.099 58.200 -0.155 0.000 0.941 58 S CB -0.057 63.066 63.200 -0.128 0.000 0.763 58 S HN 0.451 nan 8.310 nan 0.000 0.532 59 K N 1.004 121.375 120.400 -0.048 0.000 2.358 59 K HA 0.389 4.781 4.320 0.120 0.000 0.197 59 K C 0.845 177.402 176.600 -0.072 0.000 1.025 59 K CA 0.462 56.721 56.287 -0.047 0.000 1.104 59 K CB 0.792 33.298 32.500 0.010 0.000 0.855 59 K HN 0.496 nan 8.250 nan 0.000 0.531 60 G N 0.077 108.817 108.800 -0.100 0.000 2.608 60 G HA2 0.487 4.519 3.960 0.120 0.000 0.291 60 G HA3 0.487 4.519 3.960 0.120 0.000 0.291 60 G C -1.655 173.089 174.900 -0.260 0.000 1.425 60 G CA -0.842 44.163 45.100 -0.158 0.000 0.787 60 G HN -0.068 nan 8.290 nan 0.000 0.484 61 F N 1.139 120.995 119.950 -0.157 0.000 2.394 61 F HA 0.559 5.138 4.527 0.087 0.000 0.340 61 F C 0.983 176.597 175.800 -0.310 0.000 1.105 61 F CA 0.031 57.949 58.000 -0.136 0.000 1.124 61 F CB 1.394 40.321 39.000 -0.122 0.000 1.145 61 F HN 0.221 nan 8.300 nan 0.000 0.505 62 H N 0.268 119.340 119.070 0.002 0.000 2.949 62 H HA 0.388 5.013 4.556 0.115 0.000 0.356 62 H C -0.959 174.193 175.328 -0.294 0.000 1.212 62 H CA -0.911 55.013 56.048 -0.207 0.000 1.136 62 H CB 2.313 31.841 29.762 -0.390 0.000 1.869 62 H HN 0.339 nan 8.280 nan 0.000 0.556 63 T N 2.278 116.714 114.554 -0.196 0.000 2.758 63 T HA 0.350 4.772 4.350 0.120 0.000 0.285 63 T C -0.729 173.834 174.700 -0.229 0.000 0.981 63 T CA -0.497 61.499 62.100 -0.174 0.000 0.965 63 T CB -0.149 68.723 68.868 0.007 0.000 0.927 63 T HN 0.219 nan 8.240 nan 0.000 0.448 64 Y N 1.347 121.765 120.300 0.196 0.000 2.409 64 Y HA 0.711 5.331 4.550 0.116 0.000 0.339 64 Y C 0.322 176.370 175.900 0.247 0.000 1.033 64 Y CA -0.989 57.307 58.100 0.327 0.000 1.094 64 Y CB 1.686 40.411 38.460 0.443 0.000 1.210 64 Y HN 0.809 nan 8.280 nan 0.000 0.456 65 A N 2.652 125.768 122.820 0.492 0.000 2.606 65 A HA 0.876 5.268 4.320 0.120 0.000 0.293 65 A C -1.943 175.924 177.584 0.472 0.000 1.082 65 A CA -0.738 51.517 52.037 0.364 0.000 0.685 65 A CB 1.170 20.343 19.000 0.290 0.000 1.284 65 A HN 0.666 nan 8.150 nan 0.000 0.408 66 F N -0.358 119.802 119.950 0.350 0.000 2.569 66 F HA 0.742 5.340 4.527 0.118 0.000 0.312 66 F C -1.016 174.944 175.800 0.268 0.000 1.109 66 F CA -1.361 56.684 58.000 0.074 0.000 0.919 66 F CB 1.557 40.276 39.000 -0.468 0.000 1.211 66 F HN 0.397 nan 8.300 nan 0.000 0.446 67 D N 2.806 123.493 120.400 0.479 0.000 2.373 67 D HA 0.177 4.889 4.640 0.120 0.000 0.227 67 D C -1.785 174.778 176.300 0.438 0.000 1.091 67 D CA -0.041 54.243 54.000 0.474 0.000 0.840 67 D CB 0.775 41.859 40.800 0.474 0.000 1.060 67 D HN 0.658 nan 8.370 nan 0.000 0.502 68 W N 5.981 127.455 121.300 0.289 0.000 2.294 68 W HA 0.392 5.125 4.660 0.121 0.000 0.314 68 W C -1.235 175.335 176.519 0.086 0.000 1.044 68 W CA -0.651 56.778 57.345 0.139 0.000 1.284 68 W CB 0.514 30.152 29.460 0.296 0.000 1.231 68 W HN 0.223 nan 8.180 nan 0.000 0.419 69 Q N 6.691 126.290 119.800 -0.335 0.000 2.416 69 Q HA 0.362 4.774 4.340 0.120 0.000 0.279 69 Q C -1.597 173.828 176.000 -0.959 0.000 1.101 69 Q CA -2.146 53.144 55.803 -0.856 0.000 0.830 69 Q CB 1.485 29.523 28.738 -1.166 0.000 1.402 69 Q HN 0.201 nan 8.270 nan 0.000 0.445 70 P HA -0.146 nan 4.420 nan 0.000 0.216 70 P C 0.850 177.943 177.300 -0.345 0.000 1.153 70 P CA 1.744 64.369 63.100 -0.791 0.000 0.858 70 P CB 0.172 31.473 31.700 -0.665 0.000 0.789 71 G N -2.570 106.020 108.800 -0.349 0.000 2.777 71 G HA2 0.154 4.186 3.960 0.120 0.000 0.211 71 G HA3 0.154 4.186 3.960 0.120 0.000 0.211 71 G C 0.060 174.978 174.900 0.029 0.000 1.149 71 G CA 0.318 45.358 45.100 -0.101 0.000 0.785 71 G HN 0.386 nan 8.290 nan 0.000 0.536 72 Y N -2.385 117.879 120.300 -0.060 0.000 2.741 72 Y HA 0.688 5.310 4.550 0.119 0.000 0.339 72 Y C -1.546 174.320 175.900 -0.056 0.000 1.226 72 Y CA -2.491 55.571 58.100 -0.063 0.000 1.072 72 Y CB 0.756 39.186 38.460 -0.049 0.000 1.331 72 Y HN -0.130 nan 8.280 nan 0.000 0.453 73 I N 1.959 122.589 120.570 0.101 0.000 2.498 73 I HA 0.497 4.739 4.170 0.120 0.000 0.290 73 I C -1.034 175.039 176.117 -0.074 0.000 1.032 73 I CA -0.919 60.287 61.300 -0.158 0.000 1.073 73 I CB 2.268 39.804 38.000 -0.773 0.000 1.251 73 I HN 0.514 nan 8.210 nan 0.000 0.426 74 K N 5.647 126.052 120.400 0.008 0.000 2.345 74 K HA 0.482 4.873 4.320 0.120 0.000 0.255 74 K C -1.604 174.984 176.600 -0.020 0.000 0.934 74 K CA -0.699 55.606 56.287 0.030 0.000 0.801 74 K CB 2.342 34.908 32.500 0.110 0.000 1.137 74 K HN 0.452 nan 8.250 nan 0.000 0.424 75 W N 2.693 123.875 121.300 -0.198 0.000 2.606 75 W HA 0.345 5.074 4.660 0.115 0.000 0.332 75 W C -0.593 175.762 176.519 -0.274 0.000 1.052 75 W CA -0.562 56.654 57.345 -0.215 0.000 1.223 75 W CB 1.370 30.308 29.460 -0.870 0.000 1.383 75 W HN 0.489 nan 8.180 nan 0.000 0.524 76 Y N 0.481 120.984 120.300 0.337 0.000 2.499 76 Y HA 0.491 5.112 4.550 0.118 0.000 0.347 76 Y C -0.126 175.987 175.900 0.356 0.000 0.987 76 Y CA -1.117 57.166 58.100 0.306 0.000 1.044 76 Y CB 1.798 40.398 38.460 0.233 0.000 1.245 76 Y HN -0.084 nan 8.280 nan 0.000 0.461 77 V N 2.724 122.916 119.914 0.462 0.000 2.443 77 V HA 0.255 4.447 4.120 0.120 0.000 0.293 77 V C -0.836 175.426 176.094 0.280 0.000 1.021 77 V CA -1.167 61.362 62.300 0.382 0.000 0.848 77 V CB 1.347 33.437 31.823 0.445 0.000 0.998 77 V HN 0.912 nan 8.190 nan 0.000 0.424 78 D N 4.343 124.843 120.400 0.168 0.000 2.708 78 D HA -0.192 4.520 4.640 0.120 0.000 0.236 78 D C 1.335 177.744 176.300 0.182 0.000 1.146 78 D CA 1.731 55.821 54.000 0.151 0.000 0.662 78 D CB -1.016 39.879 40.800 0.159 0.000 1.059 78 D HN 1.440 nan 8.370 nan 0.000 0.428 79 G N -2.051 106.879 108.800 0.217 0.000 2.155 79 G HA2 -0.303 3.729 3.960 0.120 0.000 0.257 79 G HA3 -0.303 3.729 3.960 0.120 0.000 0.257 79 G C 0.333 175.432 174.900 0.332 0.000 0.983 79 G CA 0.345 45.568 45.100 0.205 0.000 0.676 79 G HN 0.635 nan 8.290 nan 0.000 0.528 80 V N 1.467 121.603 119.914 0.371 0.000 2.370 80 V HA 0.577 4.769 4.120 0.120 0.000 0.283 80 V C 0.741 177.018 176.094 0.305 0.000 1.023 80 V CA -0.893 61.603 62.300 0.328 0.000 0.857 80 V CB 1.570 33.531 31.823 0.230 0.000 0.985 80 V HN 0.484 nan 8.190 nan 0.000 0.443 81 L N 6.599 127.941 121.223 0.199 0.000 2.601 81 L HA 0.111 4.523 4.340 0.120 0.000 0.277 81 L C 1.060 177.932 176.870 0.002 0.000 1.219 81 L CA 1.163 55.904 54.840 -0.166 0.000 0.915 81 L CB 0.134 42.109 42.059 -0.140 0.000 1.160 81 L HN 0.567 nan 8.230 nan 0.000 0.494 82 K N 2.774 123.200 120.400 0.043 0.000 2.474 82 K HA 0.210 4.602 4.320 0.120 0.000 0.204 82 K C -0.454 176.331 176.600 0.308 0.000 1.220 82 K CA 0.002 56.415 56.287 0.210 0.000 0.966 82 K CB 0.367 33.082 32.500 0.358 0.000 1.049 82 K HN 0.773 nan 8.250 nan 0.000 0.554 83 H N -0.907 118.245 119.070 0.137 0.000 3.094 83 H HA 0.377 5.004 4.556 0.120 0.000 0.346 83 H C -1.613 173.860 175.328 0.243 0.000 1.238 83 H CA -0.250 55.911 56.048 0.188 0.000 1.209 83 H CB 1.535 31.438 29.762 0.235 0.000 1.911 83 H HN -0.155 nan 8.280 nan 0.000 0.540 84 T N 2.589 116.878 114.554 -0.443 0.000 2.886 84 T HA 0.809 5.231 4.350 0.120 0.000 0.292 84 T C -1.009 173.519 174.700 -0.286 0.000 1.012 84 T CA -0.151 61.828 62.100 -0.202 0.000 0.982 84 T CB 1.373 70.151 68.868 -0.150 0.000 1.018 84 T HN 0.751 nan 8.240 nan 0.000 0.451 85 A N 1.309 124.136 122.820 0.012 0.000 2.365 85 A HA 0.784 5.176 4.320 0.120 0.000 0.318 85 A C 0.804 178.413 177.584 0.043 0.000 1.091 85 A CA -0.632 51.452 52.037 0.078 0.000 0.763 85 A CB 1.190 20.367 19.000 0.295 0.000 1.248 85 A HN 0.908 nan 8.150 nan 0.000 0.442 86 T N -1.740 112.850 114.554 0.060 0.000 2.986 86 T HA 0.500 4.922 4.350 0.120 0.000 0.264 86 T C 0.616 175.353 174.700 0.062 0.000 0.964 86 T CA 0.754 62.891 62.100 0.061 0.000 0.895 86 T CB -0.034 68.872 68.868 0.062 0.000 1.163 86 T HN 1.445 nan 8.240 nan 0.000 0.517 87 A N 2.125 125.001 122.820 0.093 0.000 2.309 87 A HA 0.640 5.032 4.320 0.120 0.000 0.290 87 A C 0.552 178.213 177.584 0.128 0.000 1.206 87 A CA -0.393 51.709 52.037 0.108 0.000 0.850 87 A CB -0.440 18.639 19.000 0.131 0.000 1.118 87 A HN 0.388 nan 8.150 nan 0.000 0.523 88 N N 1.081 119.848 118.700 0.111 0.000 2.696 88 N HA -0.134 4.678 4.740 0.120 0.000 0.256 88 N C -0.445 175.161 175.510 0.161 0.000 1.031 88 N CA 0.404 53.534 53.050 0.133 0.000 0.730 88 N CB -1.123 37.461 38.487 0.161 0.000 0.894 88 N HN 0.504 nan 8.380 nan 0.000 0.544 89 I N 1.223 121.842 120.570 0.081 0.000 2.529 89 I HA 0.245 4.487 4.170 0.120 0.000 0.284 89 I C -1.325 174.885 176.117 0.155 0.000 1.082 89 I CA -2.074 59.232 61.300 0.011 0.000 1.406 89 I CB 0.049 38.047 38.000 -0.004 0.000 1.405 89 I HN 0.184 nan 8.210 nan 0.000 0.548 90 P HA 0.103 nan 4.420 nan 0.000 0.269 90 P C 0.122 177.738 177.300 0.527 0.000 1.215 90 P CA -0.041 63.210 63.100 0.251 0.000 0.780 90 P CB 0.513 32.247 31.700 0.057 0.000 0.898 91 S N -1.984 113.952 115.700 0.392 0.000 2.787 91 S HA 0.137 4.679 4.470 0.120 0.000 0.255 91 S C 0.164 174.866 174.600 0.169 0.000 1.051 91 S CA -0.229 58.157 58.200 0.310 0.000 1.124 91 S CB -0.492 62.824 63.200 0.194 0.000 1.104 91 S HN 0.354 nan 8.310 nan 0.000 0.623 92 T N 4.889 119.591 114.554 0.246 0.000 2.749 92 T HA 0.532 4.954 4.350 0.120 0.000 0.287 92 T C -2.848 171.974 174.700 0.203 0.000 0.970 92 T CA -1.295 60.881 62.100 0.128 0.000 0.980 92 T CB 1.195 70.109 68.868 0.076 0.000 0.924 92 T HN 0.062 nan 8.240 nan 0.000 0.456 93 P HA 0.356 nan 4.420 nan 0.000 0.266 93 P C 0.194 177.537 177.300 0.071 0.000 1.193 93 P CA 0.172 63.341 63.100 0.114 0.000 0.770 93 P CB 0.514 32.184 31.700 -0.051 0.000 0.836 94 G N 0.906 109.757 108.800 0.084 0.000 2.866 94 G HA2 0.494 4.526 3.960 0.120 0.000 0.289 94 G HA3 0.494 4.526 3.960 0.120 0.000 0.289 94 G C -1.330 173.557 174.900 -0.021 0.000 1.396 94 G CA -0.795 44.283 45.100 -0.036 0.000 0.848 94 G HN 0.283 nan 8.290 nan 0.000 0.515 95 K N -0.467 119.878 120.400 -0.092 0.000 2.098 95 K HA 0.480 4.871 4.320 0.120 0.000 0.257 95 K C -0.403 176.172 176.600 -0.043 0.000 0.999 95 K CA -0.359 55.882 56.287 -0.075 0.000 0.924 95 K CB 1.812 34.199 32.500 -0.187 0.000 1.028 95 K HN 0.248 nan 8.250 nan 0.000 0.466 96 I N 3.149 123.719 120.570 -0.001 0.000 2.365 96 I HA 0.224 4.465 4.170 0.120 0.000 0.291 96 I C -0.075 175.985 176.117 -0.096 0.000 1.004 96 I CA 0.024 61.301 61.300 -0.039 0.000 1.311 96 I CB 0.676 38.767 38.000 0.151 0.000 1.401 96 I HN 0.360 nan 8.210 nan 0.000 0.491 97 M N 7.025 126.368 119.600 -0.428 0.000 2.484 97 M HA 0.550 5.102 4.480 0.120 0.000 0.289 97 M C -1.200 174.813 176.300 -0.478 0.000 1.206 97 M CA -0.584 54.389 55.300 -0.545 0.000 0.892 97 M CB 2.813 34.712 32.600 -1.170 0.000 1.712 97 M HN 0.444 nan 8.290 nan 0.000 0.462 98 M N 2.838 122.364 119.600 -0.124 0.000 2.386 98 M HA 0.494 5.046 4.480 0.120 0.000 0.293 98 M C -1.220 175.185 176.300 0.174 0.000 1.120 98 M CA -0.462 54.877 55.300 0.065 0.000 0.909 98 M CB 2.578 34.963 32.600 -0.358 0.000 1.661 98 M HN 0.801 nan 8.290 nan 0.000 0.452 99 N N 2.290 121.251 118.700 0.435 0.000 2.708 99 N HA 0.782 5.594 4.740 0.120 0.000 0.257 99 N C -2.234 173.626 175.510 0.583 0.000 1.373 99 N CA -0.924 52.403 53.050 0.462 0.000 0.843 99 N CB 1.599 40.378 38.487 0.486 0.000 1.503 99 N HN 0.581 nan 8.380 nan 0.000 0.504 100 L N 0.485 122.053 121.223 0.574 0.000 2.409 100 L HA 0.868 5.280 4.340 0.120 0.000 0.272 100 L C -1.623 175.569 176.870 0.537 0.000 0.980 100 L CA -0.276 54.821 54.840 0.429 0.000 0.826 100 L CB 1.011 43.227 42.059 0.262 0.000 1.268 100 L HN 0.805 nan 8.230 nan 0.000 0.407 101 W N 2.954 124.353 121.300 0.165 0.000 2.923 101 W HA 0.557 5.282 4.660 0.108 0.000 0.373 101 W C -1.769 174.703 176.519 -0.078 0.000 1.205 101 W CA -0.740 56.651 57.345 0.076 0.000 1.180 101 W CB 1.117 30.705 29.460 0.213 0.000 1.477 101 W HN 0.672 nan 8.180 nan 0.000 0.581 102 N N 0.313 119.048 118.700 0.058 0.000 2.284 102 N HA 0.636 5.448 4.740 0.120 0.000 0.289 102 N C -0.469 174.997 175.510 -0.073 0.000 1.179 102 N CA -0.404 52.491 53.050 -0.258 0.000 0.774 102 N CB 1.725 39.951 38.487 -0.434 0.000 1.548 102 N HN 0.715 nan 8.380 nan 0.000 0.473 103 G N -0.626 108.048 108.800 -0.210 0.000 2.828 103 G HA2 0.474 4.506 3.960 0.120 0.000 0.244 103 G HA3 0.474 4.506 3.960 0.120 0.000 0.244 103 G C -0.243 174.585 174.900 -0.119 0.000 1.365 103 G CA -0.404 44.659 45.100 -0.062 0.000 1.041 103 G HN 0.497 nan 8.290 nan 0.000 0.560 119 L N 1.869 122.827 121.223 -0.441 0.000 2.325 119 L HA 0.632 5.043 4.340 0.120 0.000 0.278 119 L C -0.822 175.745 176.870 -0.506 0.000 1.023 119 L CA -0.680 53.959 54.840 -0.335 0.000 0.811 119 L CB 1.042 42.995 42.059 -0.177 0.000 1.249 119 L HN 0.306 nan 8.230 nan 0.000 0.431 120 Y N 0.864 121.139 120.300 -0.042 0.000 2.442 120 Y HA 0.722 5.235 4.550 -0.062 0.000 0.344 120 Y C 0.003 175.854 175.900 -0.082 0.000 0.976 120 Y CA -0.896 57.176 58.100 -0.045 0.000 1.040 120 Y CB 2.187 40.616 38.460 -0.051 0.000 1.228 120 Y HN 0.563 nan 8.280 nan 0.000 0.451 121 A N 2.521 125.398 122.820 0.096 0.000 2.330 121 A HA 0.768 5.160 4.320 0.120 0.000 0.327 121 A C -0.833 176.680 177.584 -0.118 0.000 1.155 121 A CA -0.719 51.277 52.037 -0.068 0.000 0.803 121 A CB 0.813 19.794 19.000 -0.032 0.000 1.208 121 A HN 0.793 nan 8.150 nan 0.000 0.477 122 E N 0.533 120.536 120.200 -0.328 0.000 2.238 122 E HA 0.522 4.944 4.350 0.120 0.000 0.267 122 E C -1.916 174.486 176.600 -0.331 0.000 0.887 122 E CA -0.352 55.933 56.400 -0.191 0.000 0.769 122 E CB 2.044 31.758 29.700 0.023 0.000 1.187 122 E HN 0.621 nan 8.360 nan 0.000 0.416 123 Y N 0.934 121.244 120.300 0.017 0.000 2.361 123 Y HA 0.136 4.704 4.550 0.030 0.000 0.337 123 Y C 0.584 176.517 175.900 0.055 0.000 0.965 123 Y CA -0.779 57.329 58.100 0.014 0.000 1.091 123 Y CB 1.515 39.820 38.460 -0.259 0.000 1.182 123 Y HN 0.549 nan 8.280 nan 0.000 0.450 124 D N 2.822 123.329 120.400 0.178 0.000 2.259 124 D HA 0.007 4.719 4.640 0.120 0.000 0.216 124 D C -0.317 176.228 176.300 0.410 0.000 0.961 124 D CA 1.261 55.315 54.000 0.091 0.000 0.878 124 D CB 0.504 41.114 40.800 -0.316 0.000 1.009 124 D HN 0.562 nan 8.370 nan 0.000 0.490 125 W N -1.041 120.453 121.300 0.323 0.000 3.059 125 W HA 0.560 5.299 4.660 0.131 0.000 0.329 125 W C -1.876 174.713 176.519 0.116 0.000 1.246 125 W CA -0.877 56.497 57.345 0.048 0.000 1.190 125 W CB 0.389 29.839 29.460 -0.016 0.000 1.423 125 W HN -0.402 nan 8.180 nan 0.000 0.571 126 V N 1.758 121.795 119.914 0.205 0.000 2.789 126 V HA 0.570 4.761 4.120 0.120 0.000 0.311 126 V C -0.643 175.614 176.094 0.272 0.000 1.073 126 V CA -0.866 61.602 62.300 0.280 0.000 0.921 126 V CB 2.097 34.164 31.823 0.407 0.000 1.009 126 V HN 0.502 nan 8.190 nan 0.000 0.426 127 K N 3.132 123.788 120.400 0.426 0.000 2.468 127 K HA 0.541 4.933 4.320 0.120 0.000 0.252 127 K C -2.257 174.501 176.600 0.262 0.000 0.932 127 K CA -0.667 55.828 56.287 0.346 0.000 0.794 127 K CB 2.248 35.030 32.500 0.471 0.000 1.241 127 K HN 0.652 nan 8.250 nan 0.000 0.428 128 Y N 2.129 122.447 120.300 0.030 0.000 2.331 128 Y HA 0.371 4.992 4.550 0.119 0.000 0.334 128 Y C -1.244 174.616 175.900 -0.067 0.000 0.960 128 Y CA -0.413 57.586 58.100 -0.168 0.000 1.130 128 Y CB 1.880 40.137 38.460 -0.338 0.000 1.164 128 Y HN 0.463 nan 8.280 nan 0.000 0.458 129 T N 5.452 119.645 114.554 -0.602 0.000 2.781 129 T HA 0.236 4.658 4.350 0.120 0.000 0.305 129 T C -0.095 174.118 174.700 -0.811 0.000 1.001 129 T CA -0.322 61.471 62.100 -0.511 0.000 0.950 129 T CB 0.569 69.298 68.868 -0.232 0.000 0.955 129 T HN 0.675 nan 8.240 nan 0.000 0.471 130 S N 2.298 117.496 115.700 -0.837 0.000 2.593 130 S HA 0.119 4.661 4.470 0.120 0.000 0.269 130 S C 1.446 175.927 174.600 -0.198 0.000 1.334 130 S CA -0.648 57.217 58.200 -0.558 0.000 1.015 130 S CB 0.400 63.477 63.200 -0.204 0.000 0.912 130 S HN 0.601 nan 8.310 nan 0.000 0.541 131 N N 1.391 120.058 118.700 -0.054 0.000 2.270 131 N HA 0.003 4.815 4.740 0.120 0.000 0.181 131 N C 0.127 175.627 175.510 -0.016 0.000 1.016 131 N CA 0.867 53.905 53.050 -0.019 0.000 0.870 131 N CB -0.040 38.458 38.487 0.019 0.000 0.979 131 N HN 0.620 nan 8.380 nan 0.000 0.431 132 Q N 0.619 120.420 119.800 0.002 0.000 2.235 132 Q HA 0.224 4.636 4.340 0.120 0.000 0.250 132 Q C -0.205 175.790 176.000 -0.007 0.000 0.909 132 Q CA -0.174 55.632 55.803 0.005 0.000 0.910 132 Q CB 0.691 29.443 28.738 0.023 0.000 1.223 132 Q HN 0.075 nan 8.270 nan 0.000 0.432 133 T N 0.924 115.472 114.554 -0.009 0.000 2.933 133 T HA 0.137 4.559 4.350 0.120 0.000 0.306 133 T C 1.171 175.871 174.700 0.000 0.000 1.045 133 T CA 0.957 63.050 62.100 -0.011 0.000 1.143 133 T CB 0.022 68.885 68.868 -0.008 0.000 1.003 133 T HN 0.916 nan 8.240 nan 0.000 0.540 134 G N 2.026 110.827 108.800 0.001 0.000 2.168 134 G HA2 -0.208 3.824 3.960 0.120 0.000 0.257 134 G HA3 -0.208 3.824 3.960 0.120 0.000 0.257 134 G C 0.785 175.713 174.900 0.045 0.000 0.997 134 G CA 0.203 45.314 45.100 0.018 0.000 0.708 134 G HN 1.230 nan 8.290 nan 0.000 0.520 135 G N -0.690 108.142 108.800 0.054 0.000 3.159 135 G HA2 0.472 4.504 3.960 0.120 0.000 0.232 135 G HA3 0.472 4.504 3.960 0.120 0.000 0.232 135 G C 0.716 175.732 174.900 0.194 0.000 1.116 135 G CA 1.040 46.216 45.100 0.126 0.000 0.767 135 G HN 0.636 nan 8.290 nan 0.000 0.547 136 S N -0.147 115.603 115.700 0.084 0.000 2.624 136 S HA 0.636 5.178 4.470 0.120 0.000 0.263 136 S C -1.025 173.759 174.600 0.305 0.000 1.287 136 S CA -0.060 58.182 58.200 0.069 0.000 0.990 136 S CB 1.192 64.358 63.200 -0.057 0.000 0.950 136 S HN 0.285 nan 8.310 nan 0.000 0.561 137 F N 1.562 121.592 119.950 0.132 0.000 2.596 137 F HA 0.647 5.244 4.527 0.116 0.000 0.311 137 F C -1.856 174.054 175.800 0.182 0.000 1.116 137 F CA -1.587 56.507 58.000 0.158 0.000 0.957 137 F CB 1.102 40.181 39.000 0.132 0.000 1.250 137 F HN 0.490 nan 8.300 nan 0.000 0.444 138 F N 5.030 124.627 119.950 -0.589 0.000 2.565 138 F HA 0.694 5.297 4.527 0.127 0.000 0.313 138 F C -1.544 173.805 175.800 -0.751 0.000 1.091 138 F CA -0.486 57.188 58.000 -0.543 0.000 0.915 138 F CB 1.706 40.532 39.000 -0.291 0.000 1.208 138 F HN 0.526 nan 8.300 nan 0.000 0.453 139 E N 7.161 126.422 120.200 -1.564 0.000 2.265 139 E HA 0.467 4.889 4.350 0.120 0.000 0.262 139 E C -2.683 173.093 176.600 -1.374 0.000 0.889 139 E CA -2.362 53.346 56.400 -1.153 0.000 0.789 139 E CB 2.266 31.530 29.700 -0.727 0.000 1.221 139 E HN 0.283 nan 8.360 nan 0.000 0.414 140 P HA 0.195 nan 4.420 nan 0.000 0.267 140 P C -0.612 176.593 177.300 -0.159 0.000 1.289 140 P CA -0.236 62.615 63.100 -0.415 0.000 0.866 140 P CB -0.105 31.572 31.700 -0.038 0.000 1.309 141 F N 0.057 120.022 119.950 0.024 0.000 2.983 141 F HA -0.184 4.458 4.527 0.192 0.000 0.288 141 F C 1.081 176.984 175.800 0.172 0.000 0.980 141 F CA 0.144 58.237 58.000 0.155 0.000 0.965 141 F CB -3.182 35.910 39.000 0.153 0.000 0.967 141 F HN 0.050 nan 8.300 nan 0.000 0.800 142 N N -0.144 118.655 118.700 0.165 0.000 2.368 142 N HA 0.062 4.873 4.740 0.120 0.000 0.176 142 N C 0.868 176.367 175.510 -0.019 0.000 1.021 142 N CA 1.242 54.353 53.050 0.101 0.000 0.888 142 N CB 0.368 38.885 38.487 0.050 0.000 0.995 142 N HN 0.566 nan 8.380 nan 0.000 0.437 143 S N -1.418 114.147 115.700 -0.225 0.000 2.672 143 S HA 0.227 4.769 4.470 0.120 0.000 0.271 143 S C -1.316 172.741 174.600 -0.904 0.000 1.171 143 S CA -0.907 56.914 58.200 -0.632 0.000 0.817 143 S CB 1.303 64.348 63.200 -0.258 0.000 1.150 143 S HN 0.097 nan 8.310 nan 0.000 0.478 144 Y N 2.956 122.622 120.300 -1.056 0.000 2.584 144 Y HA 0.439 5.064 4.550 0.126 0.000 0.351 144 Y C 0.044 175.951 175.900 0.011 0.000 1.030 144 Y CA -0.954 56.926 58.100 -0.367 0.000 1.332 144 Y CB -0.031 38.392 38.460 -0.061 0.000 1.148 144 Y HN 0.764 nan 8.280 nan 0.000 0.528 145 N N 3.855 122.547 118.700 -0.014 0.000 2.521 145 N HA 0.021 4.832 4.740 0.120 0.000 0.236 145 N C 0.632 176.012 175.510 -0.217 0.000 1.067 145 N CA 0.436 53.445 53.050 -0.067 0.000 0.939 145 N CB 0.622 39.225 38.487 0.193 0.000 1.201 145 N HN 0.727 nan 8.380 nan 0.000 0.511 146 S N 1.111 116.460 115.700 -0.585 0.000 2.440 146 S HA -0.095 4.447 4.470 0.120 0.000 0.238 146 S C 1.752 176.282 174.600 -0.117 0.000 1.010 146 S CA 0.916 58.863 58.200 -0.422 0.000 0.972 146 S CB -0.242 62.760 63.200 -0.329 0.000 0.774 146 S HN 0.502 nan 8.310 nan 0.000 0.501 147 G N 0.450 109.200 108.800 -0.084 0.000 2.712 147 G HA2 0.109 4.141 3.960 0.120 0.000 0.212 147 G HA3 0.109 4.141 3.960 0.120 0.000 0.212 147 G C 1.168 176.017 174.900 -0.084 0.000 1.142 147 G CA 0.895 45.959 45.100 -0.060 0.000 0.789 147 G HN 0.560 nan 8.290 nan 0.000 0.535 148 T N -1.040 113.471 114.554 -0.071 0.000 2.999 148 T HA 0.199 4.621 4.350 0.120 0.000 0.247 148 T C 0.048 174.420 174.700 -0.546 0.000 1.012 148 T CA -0.024 61.918 62.100 -0.263 0.000 1.048 148 T CB 0.366 69.181 68.868 -0.088 0.000 1.020 148 T HN 0.316 nan 8.240 nan 0.000 0.478 149 W N 1.890 123.170 121.300 -0.034 0.000 2.902 149 W HA 0.613 5.367 4.660 0.156 0.000 0.346 149 W C -0.577 175.932 176.519 -0.016 0.000 1.139 149 W CA -1.001 56.258 57.345 -0.143 0.000 1.139 149 W CB 1.054 30.264 29.460 -0.417 0.000 1.439 149 W HN -0.021 nan 8.180 nan 0.000 0.558 150 E N 0.523 120.822 120.200 0.165 0.000 2.340 150 E HA 0.551 4.973 4.350 0.120 0.000 0.273 150 E C -1.412 175.308 176.600 0.199 0.000 0.891 150 E CA -1.163 55.381 56.400 0.239 0.000 0.757 150 E CB 2.031 31.814 29.700 0.138 0.000 1.231 150 E HN 0.342 nan 8.360 nan 0.000 0.439 151 K N 1.404 121.947 120.400 0.237 0.000 2.183 151 K HA 0.546 4.937 4.320 0.120 0.000 0.274 151 K C -0.395 176.265 176.600 0.099 0.000 1.009 151 K CA -0.729 55.674 56.287 0.193 0.000 0.888 151 K CB 1.803 34.363 32.500 0.101 0.000 1.078 151 K HN 0.607 nan 8.250 nan 0.000 0.459 152 A N 2.405 125.228 122.820 0.005 0.000 2.407 152 A HA 0.210 4.602 4.320 0.120 0.000 0.248 152 A C -0.442 177.198 177.584 0.092 0.000 1.082 152 A CA 0.210 52.227 52.037 -0.033 0.000 0.785 152 A CB 0.232 18.927 19.000 -0.508 0.000 1.020 152 A HN 0.816 nan 8.150 nan 0.000 0.489 153 D N -0.846 119.688 120.400 0.223 0.000 2.769 153 D HA 0.472 5.184 4.640 0.120 0.000 0.219 153 D C 0.287 176.771 176.300 0.306 0.000 1.245 153 D CA 0.932 55.059 54.000 0.211 0.000 0.801 153 D CB 1.002 41.895 40.800 0.154 0.000 1.598 153 D HN 1.418 nan 8.370 nan 0.000 0.485 154 G N 1.214 110.144 108.800 0.216 0.000 2.175 154 G HA2 -0.155 3.877 3.960 0.120 0.000 0.244 154 G HA3 -0.155 3.877 3.960 0.120 0.000 0.244 154 G C -0.282 174.778 174.900 0.266 0.000 0.982 154 G CA 0.771 45.996 45.100 0.208 0.000 0.641 154 G HN 0.984 nan 8.290 nan 0.000 0.527 155 Y N -0.847 119.511 120.300 0.096 0.000 2.644 155 Y HA 0.854 5.479 4.550 0.126 0.000 0.338 155 Y C -0.273 175.603 175.900 -0.040 0.000 1.119 155 Y CA -1.400 56.724 58.100 0.041 0.000 1.060 155 Y CB 0.958 39.453 38.460 0.058 0.000 1.294 155 Y HN 0.497 nan 8.280 nan 0.000 0.472 156 S N 0.564 116.216 115.700 -0.081 0.000 2.549 156 S HA 0.359 4.901 4.470 0.120 0.000 0.297 156 S C 0.077 174.570 174.600 -0.180 0.000 1.115 156 S CA -0.645 57.343 58.200 -0.354 0.000 1.059 156 S CB 0.787 63.854 63.200 -0.222 0.000 1.046 156 S HN 0.758 nan 8.310 nan 0.000 0.506 157 N N 2.334 120.778 118.700 -0.426 0.000 2.331 157 N HA 0.162 4.974 4.740 0.120 0.000 0.180 157 N C 1.176 176.593 175.510 -0.156 0.000 1.019 157 N CA 1.132 53.992 53.050 -0.317 0.000 0.881 157 N CB -0.781 37.086 38.487 -1.034 0.000 0.972 157 N HN 0.951 nan 8.380 nan 0.000 0.435 158 G N -0.955 107.780 108.800 -0.108 0.000 2.601 158 G HA2 0.049 4.081 3.960 0.120 0.000 0.252 158 G HA3 0.049 4.081 3.960 0.120 0.000 0.252 158 G C 0.612 175.554 174.900 0.070 0.000 1.294 158 G CA -0.011 45.085 45.100 -0.007 0.000 0.912 158 G HN 0.887 nan 8.290 nan 0.000 0.574 159 G N -2.043 106.788 108.800 0.051 0.000 2.583 159 G HA2 -0.072 3.959 3.960 0.120 0.000 0.292 159 G HA3 -0.072 3.959 3.960 0.120 0.000 0.292 159 G C 1.611 176.551 174.900 0.066 0.000 1.203 159 G CA 2.486 47.624 45.100 0.064 0.000 0.987 159 G HN 2.299 nan 8.290 nan 0.000 0.554 160 V N 0.941 120.881 119.914 0.043 0.000 2.759 160 V HA 0.221 4.413 4.120 0.120 0.000 0.256 160 V C 1.334 177.390 176.094 -0.064 0.000 1.080 160 V CA 1.804 64.084 62.300 -0.034 0.000 1.101 160 V CB -0.742 31.014 31.823 -0.113 0.000 0.698 160 V HN 0.409 nan 8.190 nan 0.000 0.477 161 F N 1.102 120.968 119.950 -0.140 0.000 2.495 161 F HA 0.264 4.858 4.527 0.112 0.000 0.365 161 F C 0.967 176.707 175.800 -0.100 0.000 1.090 161 F CA 0.177 58.070 58.000 -0.178 0.000 1.235 161 F CB 0.195 38.918 39.000 -0.461 0.000 1.119 161 F HN 0.015 nan 8.300 nan 0.000 0.562 162 N N 2.629 121.384 118.700 0.092 0.000 2.480 162 N HA 0.249 5.061 4.740 0.120 0.000 0.281 162 N C -1.506 174.035 175.510 0.051 0.000 1.381 162 N CA -0.241 52.836 53.050 0.045 0.000 0.903 162 N CB 0.222 38.716 38.487 0.012 0.000 1.274 162 N HN 0.590 nan 8.380 nan 0.000 0.505 163 c N -2.277 116.302 118.600 -0.035 0.000 3.288 163 c HA 0.729 5.371 4.570 0.120 0.000 0.318 163 c C -0.244 173.652 174.090 -0.323 0.000 1.356 163 c CA -0.847 55.433 56.329 -0.081 0.000 1.359 163 c CB 1.117 43.609 42.510 -0.031 0.000 1.688 163 c HN 0.203 nan 8.230 nan 0.000 0.467 164 T N 1.547 115.943 114.554 -0.263 0.000 2.767 164 T HA 0.419 4.841 4.350 0.120 0.000 0.284 164 T C -0.467 174.056 174.700 -0.296 0.000 0.973 164 T CA 0.175 62.075 62.100 -0.333 0.000 0.996 164 T CB 0.364 69.154 68.868 -0.130 0.000 0.927 164 T HN 0.701 nan 8.240 nan 0.000 0.456 165 W N 3.113 124.272 121.300 -0.236 0.000 2.251 165 W HA 0.372 5.094 4.660 0.103 0.000 0.327 165 W C 0.771 177.223 176.519 -0.112 0.000 1.361 165 W CA -0.912 56.306 57.345 -0.211 0.000 1.234 165 W CB 0.471 29.682 29.460 -0.415 0.000 1.212 165 W HN 0.093 nan 8.180 nan 0.000 0.557 166 R N 2.172 122.794 120.500 0.203 0.000 2.513 166 R HA 0.353 4.764 4.340 0.120 0.000 0.301 166 R C 0.637 177.003 176.300 0.109 0.000 0.968 166 R CA -0.833 55.341 56.100 0.123 0.000 0.872 166 R CB 1.306 31.657 30.300 0.085 0.000 1.177 166 R HN 0.643 nan 8.270 nan 0.000 0.444 167 A N 2.386 125.259 122.820 0.087 0.000 2.067 167 A HA -0.160 4.232 4.320 0.120 0.000 0.219 167 A C 1.218 178.818 177.584 0.026 0.000 1.158 167 A CA 1.171 53.238 52.037 0.051 0.000 0.661 167 A CB -0.194 18.833 19.000 0.045 0.000 0.801 167 A HN 0.598 nan 8.150 nan 0.000 0.452 168 N N 0.850 119.575 118.700 0.042 0.000 2.364 168 N HA -0.104 4.708 4.740 0.120 0.000 0.183 168 N C 0.555 176.087 175.510 0.036 0.000 1.022 168 N CA 1.136 54.208 53.050 0.037 0.000 0.883 168 N CB -0.391 38.123 38.487 0.044 0.000 0.965 168 N HN 0.480 nan 8.380 nan 0.000 0.438 169 N N -0.574 118.152 118.700 0.044 0.000 2.322 169 N HA 0.072 4.884 4.740 0.120 0.000 0.194 169 N C -0.775 174.740 175.510 0.008 0.000 1.126 169 N CA 0.063 53.144 53.050 0.051 0.000 0.845 169 N CB 0.668 39.202 38.487 0.078 0.000 0.976 169 N HN -0.069 nan 8.380 nan 0.000 0.475 170 V N 1.441 121.320 119.914 -0.057 0.000 2.333 170 V HA 0.354 4.546 4.120 0.120 0.000 0.274 170 V C -0.103 175.827 176.094 -0.274 0.000 1.028 170 V CA -0.676 61.495 62.300 -0.215 0.000 0.851 170 V CB 0.764 32.450 31.823 -0.229 0.000 1.000 170 V HN 0.171 nan 8.190 nan 0.000 0.456 171 N N 3.061 121.540 118.700 -0.369 0.000 2.509 171 N HA 0.634 5.446 4.740 0.120 0.000 0.280 171 N C -1.535 173.644 175.510 -0.552 0.000 1.306 171 N CA -0.449 52.439 53.050 -0.270 0.000 0.782 171 N CB 2.741 41.177 38.487 -0.086 0.000 1.493 171 N HN 0.365 nan 8.380 nan 0.000 0.498 172 F N 0.318 120.226 119.950 -0.069 0.000 2.507 172 F HA 0.281 4.932 4.527 0.206 0.000 0.325 172 F C 1.102 176.886 175.800 -0.026 0.000 1.116 172 F CA -0.681 57.291 58.000 -0.047 0.000 0.930 172 F CB 1.618 40.620 39.000 0.003 0.000 1.146 172 F HN 0.296 nan 8.300 nan 0.000 0.447 173 T N -1.547 113.070 114.554 0.104 0.000 2.849 173 T HA 0.123 4.545 4.350 0.120 0.000 0.284 173 T C 1.054 175.808 174.700 0.090 0.000 1.004 173 T CA -0.680 61.453 62.100 0.055 0.000 1.021 173 T CB 0.822 69.698 68.868 0.014 0.000 1.013 173 T HN 0.616 nan 8.240 nan 0.000 0.527 174 N N 0.635 119.367 118.700 0.054 0.000 2.512 174 N HA -0.098 4.714 4.740 0.120 0.000 0.183 174 N C 0.559 176.099 175.510 0.050 0.000 1.073 174 N CA 0.695 53.777 53.050 0.053 0.000 0.911 174 N CB -0.448 38.059 38.487 0.034 0.000 0.964 174 N HN 0.836 nan 8.380 nan 0.000 0.447 175 D N -0.983 119.444 120.400 0.045 0.000 2.491 175 D HA 0.225 4.937 4.640 0.120 0.000 0.228 175 D C 0.760 177.093 176.300 0.055 0.000 1.183 175 D CA -0.318 53.705 54.000 0.038 0.000 0.827 175 D CB -0.688 40.123 40.800 0.019 0.000 0.989 175 D HN 0.273 nan 8.370 nan 0.000 0.494 176 G N 0.507 109.364 108.800 0.095 0.000 2.248 176 G HA2 -0.274 3.758 3.960 0.120 0.000 0.263 176 G HA3 -0.274 3.758 3.960 0.120 0.000 0.263 176 G C -0.253 174.753 174.900 0.177 0.000 1.082 176 G CA -0.100 45.088 45.100 0.147 0.000 0.863 176 G HN 0.462 nan 8.290 nan 0.000 0.495 177 K N -0.970 119.518 120.400 0.146 0.000 2.375 177 K HA 0.698 5.090 4.320 0.120 0.000 0.249 177 K C -0.166 176.426 176.600 -0.014 0.000 0.942 177 K CA -1.132 55.216 56.287 0.102 0.000 0.806 177 K CB 2.290 34.823 32.500 0.055 0.000 1.227 177 K HN 0.206 nan 8.250 nan 0.000 0.430 178 L N 2.004 123.081 121.223 -0.243 0.000 2.349 178 L HA 0.339 4.750 4.340 0.120 0.000 0.275 178 L C -0.802 175.838 176.870 -0.383 0.000 1.115 178 L CA 0.510 54.931 54.840 -0.697 0.000 0.820 178 L CB 0.536 41.850 42.059 -1.241 0.000 1.135 178 L HN 0.499 nan 8.230 nan 0.000 0.445 179 K N 5.833 125.997 120.400 -0.393 0.000 2.535 179 K HA 0.457 4.849 4.320 0.120 0.000 0.253 179 K C -1.625 174.927 176.600 -0.081 0.000 0.953 179 K CA -0.533 55.664 56.287 -0.150 0.000 0.863 179 K CB 0.868 33.260 32.500 -0.180 0.000 1.111 179 K HN 0.688 nan 8.250 nan 0.000 0.431 180 L N 2.855 124.115 121.223 0.062 0.000 2.307 180 L HA 0.554 4.966 4.340 0.120 0.000 0.282 180 L C 0.626 177.601 176.870 0.175 0.000 1.051 180 L CA -0.765 54.129 54.840 0.089 0.000 0.804 180 L CB 1.682 43.833 42.059 0.153 0.000 1.197 180 L HN 0.715 nan 8.230 nan 0.000 0.431 181 G N 2.631 111.502 108.800 0.118 0.000 2.481 181 G HA2 0.637 4.669 3.960 0.120 0.000 0.315 181 G HA3 0.637 4.669 3.960 0.120 0.000 0.315 181 G C -1.828 173.043 174.900 -0.048 0.000 1.231 181 G CA -0.443 44.629 45.100 -0.046 0.000 0.968 181 G HN 0.342 nan 8.290 nan 0.000 0.482 182 L N 1.846 122.975 121.223 -0.157 0.000 2.372 182 L HA 0.718 5.130 4.340 0.120 0.000 0.273 182 L C 0.432 177.262 176.870 -0.066 0.000 0.989 182 L CA -0.302 54.511 54.840 -0.046 0.000 0.841 182 L CB 1.467 43.498 42.059 -0.047 0.000 1.225 182 L HN 0.816 nan 8.230 nan 0.000 0.414 183 T N -0.102 114.455 114.554 0.005 0.000 2.773 183 T HA 0.581 5.003 4.350 0.120 0.000 0.278 183 T C 0.288 175.008 174.700 0.033 0.000 1.011 183 T CA 0.022 62.118 62.100 -0.007 0.000 1.014 183 T CB 1.637 70.490 68.868 -0.025 0.000 1.293 183 T HN 0.326 nan 8.240 nan 0.000 0.554 184 S N -1.369 114.301 115.700 -0.051 0.000 2.979 184 S HA 0.297 4.839 4.470 0.120 0.000 0.243 184 S C 1.156 175.656 174.600 -0.167 0.000 1.036 184 S CA 0.791 58.876 58.200 -0.192 0.000 0.846 184 S CB -0.547 62.469 63.200 -0.307 0.000 0.806 184 S HN 0.975 nan 8.310 nan 0.000 0.568 185 S N -0.088 115.546 115.700 -0.110 0.000 2.929 185 S HA -0.098 4.444 4.470 0.120 0.000 0.271 185 S C -0.096 174.453 174.600 -0.085 0.000 1.295 185 S CA 1.103 59.257 58.200 -0.077 0.000 1.277 185 S CB -1.622 61.544 63.200 -0.057 0.000 1.557 185 S HN 1.549 nan 8.310 nan 0.000 0.666 186 A N -0.903 121.839 122.820 -0.130 0.000 2.481 186 A HA 0.523 4.915 4.320 0.120 0.000 0.295 186 A C -1.168 176.329 177.584 -0.144 0.000 0.986 186 A CA -0.470 51.511 52.037 -0.094 0.000 0.617 186 A CB 0.073 19.032 19.000 -0.067 0.000 1.364 186 A HN 0.899 nan 8.150 nan 0.000 0.452 187 Y N 1.975 122.178 120.300 -0.162 0.000 2.544 187 Y HA 0.339 4.962 4.550 0.123 0.000 0.330 187 Y C 1.189 176.967 175.900 -0.203 0.000 1.136 187 Y CA 1.634 59.637 58.100 -0.162 0.000 1.417 187 Y CB 0.263 38.669 38.460 -0.089 0.000 1.229 187 Y HN 1.185 nan 8.280 nan 0.000 0.532 188 N N 2.847 121.215 118.700 -0.552 0.000 2.716 188 N HA -0.242 4.570 4.740 0.120 0.000 0.250 188 N C -1.636 173.688 175.510 -0.309 0.000 1.033 188 N CA 0.885 53.723 53.050 -0.353 0.000 0.727 188 N CB -0.545 37.929 38.487 -0.021 0.000 0.950 188 N HN 0.427 nan 8.380 nan 0.000 0.541 189 K N 1.457 121.495 120.400 -0.604 0.000 2.559 189 K HA 0.346 4.737 4.320 0.120 0.000 0.249 189 K C -1.217 175.075 176.600 -0.515 0.000 0.958 189 K CA -0.320 55.757 56.287 -0.350 0.000 0.901 189 K CB 0.170 32.554 32.500 -0.194 0.000 1.124 189 K HN 0.161 nan 8.250 nan 0.000 0.437 190 F N 0.987 120.900 119.950 -0.060 0.000 2.522 190 F HA 0.403 4.999 4.527 0.114 0.000 0.324 190 F C 0.595 176.354 175.800 -0.068 0.000 1.077 190 F CA -0.730 57.231 58.000 -0.065 0.000 0.944 190 F CB 1.657 40.616 39.000 -0.068 0.000 1.175 190 F HN 0.184 nan 8.300 nan 0.000 0.468 191 D N 1.752 122.222 120.400 0.117 0.000 2.375 191 D HA 0.510 5.222 4.640 0.120 0.000 0.247 191 D C -0.630 175.722 176.300 0.087 0.000 1.061 191 D CA -0.039 53.995 54.000 0.056 0.000 0.834 191 D CB 1.920 42.742 40.800 0.037 0.000 1.247 191 D HN 0.668 nan 8.370 nan 0.000 0.489 192 c N 0.293 118.948 118.600 0.092 0.000 3.205 192 c HA 1.013 5.655 4.570 0.120 0.000 0.372 192 c C -0.559 173.762 174.090 0.384 0.000 1.892 192 c CA -0.794 55.657 56.329 0.203 0.000 1.516 192 c CB 0.826 43.438 42.510 0.169 0.000 2.371 192 c HN 0.645 nan 8.230 nan 0.000 0.468 193 A N 0.140 123.291 122.820 0.553 0.000 2.520 193 A HA 0.837 5.229 4.320 0.120 0.000 0.298 193 A C -1.192 176.536 177.584 0.240 0.000 1.051 193 A CA -0.072 52.196 52.037 0.384 0.000 0.690 193 A CB 1.397 20.503 19.000 0.178 0.000 1.281 193 A HN 1.059 nan 8.150 nan 0.000 0.402 194 E N 0.868 121.028 120.200 -0.068 0.000 2.321 194 E HA 0.533 4.954 4.350 0.120 0.000 0.278 194 E C -2.371 174.187 176.600 -0.071 0.000 0.902 194 E CA -0.452 55.781 56.400 -0.278 0.000 0.758 194 E CB 1.826 30.874 29.700 -1.088 0.000 1.213 194 E HN 0.630 nan 8.360 nan 0.000 0.426 195 Y N 3.991 124.199 120.300 -0.155 0.000 2.361 195 Y HA 0.497 5.145 4.550 0.162 0.000 0.337 195 Y C -1.106 174.862 175.900 0.112 0.000 0.965 195 Y CA -0.638 57.446 58.100 -0.027 0.000 1.091 195 Y CB 1.110 39.491 38.460 -0.132 0.000 1.182 195 Y HN 0.511 nan 8.280 nan 0.000 0.450 196 R N 2.561 123.089 120.500 0.046 0.000 2.725 196 R HA 0.650 5.062 4.340 0.120 0.000 0.277 196 R C -0.649 175.678 176.300 0.045 0.000 0.987 196 R CA -1.095 55.049 56.100 0.073 0.000 0.901 196 R CB 1.546 31.806 30.300 -0.066 0.000 1.207 196 R HN 0.657 nan 8.270 nan 0.000 0.463 197 S N -0.102 115.502 115.700 -0.160 0.000 2.579 197 S HA 0.001 4.543 4.470 0.120 0.000 0.275 197 S C 1.119 175.513 174.600 -0.343 0.000 1.345 197 S CA 0.075 57.924 58.200 -0.586 0.000 1.031 197 S CB 1.173 64.007 63.200 -0.610 0.000 0.892 197 S HN 0.764 nan 8.310 nan 0.000 0.529 198 T N -0.467 113.857 114.554 -0.382 0.000 3.054 198 T HA 0.142 4.564 4.350 0.120 0.000 0.259 198 T C 0.349 174.881 174.700 -0.280 0.000 1.092 198 T CA 0.142 62.097 62.100 -0.241 0.000 1.121 198 T CB -0.688 68.064 68.868 -0.192 0.000 0.912 198 T HN 0.635 nan 8.240 nan 0.000 0.489 199 N N 1.197 119.659 118.700 -0.396 0.000 2.476 199 N HA 0.632 5.444 4.740 0.120 0.000 0.276 199 N C -0.623 174.513 175.510 -0.625 0.000 1.204 199 N CA -0.987 51.755 53.050 -0.512 0.000 0.974 199 N CB 1.188 39.268 38.487 -0.679 0.000 1.204 199 N HN 0.481 nan 8.380 nan 0.000 0.543 200 I N -2.187 117.955 120.570 -0.713 0.000 2.530 200 I HA 0.569 4.811 4.170 0.120 0.000 0.297 200 I C -1.407 174.207 176.117 -0.838 0.000 1.011 200 I CA -0.821 60.138 61.300 -0.568 0.000 1.107 200 I CB 1.228 39.052 38.000 -0.293 0.000 1.285 200 I HN 0.377 nan 8.210 nan 0.000 0.436 201 Y N 2.979 123.177 120.300 -0.171 0.000 2.524 201 Y HA 0.808 5.431 4.550 0.121 0.000 0.344 201 Y C 0.713 176.587 175.900 -0.044 0.000 1.012 201 Y CA -0.503 57.437 58.100 -0.266 0.000 1.068 201 Y CB 2.230 40.327 38.460 -0.605 0.000 1.249 201 Y HN 0.828 nan 8.280 nan 0.000 0.468 202 G N -0.200 108.641 108.800 0.068 0.000 3.008 202 G HA2 0.317 4.349 3.960 0.120 0.000 0.181 202 G HA3 0.317 4.349 3.960 0.120 0.000 0.181 202 G C -1.381 173.503 174.900 -0.026 0.000 1.309 202 G CA -0.668 44.376 45.100 -0.094 0.000 1.009 202 G HN 0.416 nan 8.290 nan 0.000 0.584 203 Y N 0.091 120.221 120.300 -0.283 0.000 2.652 203 Y HA 0.398 5.020 4.550 0.120 0.000 0.344 203 Y C 1.199 177.214 175.900 0.192 0.000 1.254 203 Y CA 1.157 59.074 58.100 -0.305 0.000 1.480 203 Y CB 0.452 38.665 38.460 -0.412 0.000 1.345 203 Y HN 0.963 nan 8.280 nan 0.000 0.617 204 G N 0.399 109.482 108.800 0.472 0.000 2.362 204 G HA2 0.243 4.275 3.960 0.120 0.000 0.288 204 G HA3 0.243 4.275 3.960 0.120 0.000 0.288 204 G C -2.430 172.724 174.900 0.423 0.000 1.305 204 G CA -1.154 44.126 45.100 0.301 0.000 0.910 204 G HN 0.598 nan 8.290 nan 0.000 0.518 205 L N 0.197 121.521 121.223 0.168 0.000 2.282 205 L HA 0.834 5.245 4.340 0.120 0.000 0.288 205 L C -1.228 175.736 176.870 0.158 0.000 1.033 205 L CA -0.972 54.004 54.840 0.228 0.000 0.807 205 L CB 0.842 42.949 42.059 0.079 0.000 1.209 205 L HN 0.516 nan 8.230 nan 0.000 0.423 206 Y N 3.429 123.813 120.300 0.140 0.000 2.331 206 Y HA 0.599 5.219 4.550 0.116 0.000 0.338 206 Y C -0.088 175.814 175.900 0.003 0.000 0.992 206 Y CA -0.573 57.578 58.100 0.086 0.000 1.121 206 Y CB 1.467 39.780 38.460 -0.246 0.000 1.184 206 Y HN 0.569 nan 8.280 nan 0.000 0.469 207 E N 1.725 122.046 120.200 0.202 0.000 2.317 207 E HA 0.688 5.110 4.350 0.120 0.000 0.270 207 E C -1.635 174.893 176.600 -0.120 0.000 0.885 207 E CA -1.084 55.379 56.400 0.106 0.000 0.760 207 E CB 3.334 33.218 29.700 0.306 0.000 1.227 207 E HN 0.344 nan 8.360 nan 0.000 0.434 208 V N 1.325 121.032 119.914 -0.344 0.000 2.888 208 V HA 0.511 4.703 4.120 0.120 0.000 0.309 208 V C -1.432 174.368 176.094 -0.491 0.000 1.114 208 V CA -0.379 61.618 62.300 -0.506 0.000 0.940 208 V CB 2.203 33.557 31.823 -0.781 0.000 1.021 208 V HN 0.628 nan 8.190 nan 0.000 0.426 209 S N 8.030 123.251 115.700 -0.799 0.000 2.438 209 S HA 0.840 5.382 4.470 0.120 0.000 0.316 209 S C -0.540 174.036 174.600 -0.040 0.000 1.084 209 S CA -0.508 57.359 58.200 -0.555 0.000 1.107 209 S CB 0.372 62.904 63.200 -1.112 0.000 0.981 209 S HN 1.001 nan 8.310 nan 0.000 0.466 210 M N 2.973 122.686 119.600 0.188 0.000 2.924 210 M HA 0.621 5.173 4.480 0.120 0.000 0.271 210 M C -1.794 174.412 176.300 -0.156 0.000 1.280 210 M CA -1.039 54.284 55.300 0.039 0.000 0.813 210 M CB 1.960 34.439 32.600 -0.200 0.000 1.658 210 M HN 0.420 nan 8.290 nan 0.000 0.467 211 K N 1.929 122.013 120.400 -0.527 0.000 2.687 211 K HA 0.509 4.901 4.320 0.120 0.000 0.249 211 K C -3.141 173.116 176.600 -0.571 0.000 0.994 211 K CA -1.303 54.610 56.287 -0.622 0.000 0.913 211 K CB 2.429 34.291 32.500 -1.064 0.000 1.202 211 K HN 0.484 nan 8.250 nan 0.000 0.460 212 P HA 0.064 nan 4.420 nan 0.000 0.273 212 P C -0.535 176.585 177.300 -0.299 0.000 1.250 212 P CA -0.323 62.476 63.100 -0.501 0.000 0.793 212 P CB 0.661 31.936 31.700 -0.707 0.000 1.011 213 A N 0.931 123.641 122.820 -0.184 0.000 2.322 213 A HA 0.484 4.876 4.320 0.120 0.000 0.269 213 A C 0.314 177.823 177.584 -0.125 0.000 1.094 213 A CA 0.111 52.073 52.037 -0.125 0.000 0.807 213 A CB 0.004 18.951 19.000 -0.087 0.000 1.047 213 A HN 0.630 nan 8.150 nan 0.000 0.487 214 K N 0.000 120.339 120.400 -0.102 0.000 2.780 214 K HA 0.000 4.392 4.320 0.120 0.000 0.191 214 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 214 K CB 0.000 32.449 32.500 -0.086 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543