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 2wsj_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKTFKTLDDF LGTHFIYTYD NGWEYEWYAK NDHTVDYRIH GGMVAGRWVT DATA SEQUENCE DQKADIVMLT EGIYKISWTS PTGTDVALDF MPNEKKLHGT IFFPKWVEEH DATA SEQUENCE PEITVTYQNE HIDLMEQSRE KYATYPKLVV PEFANITYMG DAGQNNEDVI DATA SEQUENCE SEAPYKEMPN DIRNGKYFDQ NYHRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.713 174.700 0.022 0.000 1.109 2 T CA 0.000 62.126 62.100 0.043 0.000 1.349 2 T CB 0.000 68.903 68.868 0.059 0.000 0.612 3 K N 0.688 121.096 120.400 0.013 0.000 2.207 3 K HA 0.756 5.046 4.320 -0.050 0.000 0.255 3 K C -0.590 175.995 176.600 -0.026 0.000 0.941 3 K CA -0.618 55.630 56.287 -0.064 0.000 0.825 3 K CB 1.207 33.590 32.500 -0.195 0.000 1.119 3 K HN 0.435 nan 8.250 nan 0.000 0.430 4 T N 3.216 117.753 114.554 -0.028 0.000 2.761 4 T HA 0.243 4.562 4.350 -0.050 0.000 0.296 4 T C -0.563 174.145 174.700 0.013 0.000 0.934 4 T CA -0.316 61.823 62.100 0.065 0.000 1.091 4 T CB -0.211 68.693 68.868 0.060 0.000 0.896 4 T HN 0.336 nan 8.240 nan 0.000 0.515 5 F N 2.687 122.730 119.950 0.154 0.000 2.424 5 F HA 0.352 4.848 4.527 -0.052 0.000 0.356 5 F C 1.492 177.426 175.800 0.224 0.000 1.110 5 F CA -0.236 57.904 58.000 0.234 0.000 1.161 5 F CB 1.098 40.315 39.000 0.363 0.000 1.115 5 F HN 0.558 nan 8.300 nan 0.000 0.507 6 K N 0.289 120.889 120.400 0.333 0.000 2.504 6 K HA 0.117 4.407 4.320 -0.050 0.000 0.203 6 K C 0.439 177.174 176.600 0.226 0.000 1.350 6 K CA 0.338 56.755 56.287 0.217 0.000 0.953 6 K CB 0.883 33.454 32.500 0.119 0.000 1.243 6 K HN 0.665 nan 8.250 nan 0.000 0.534 7 T N -1.589 113.137 114.554 0.288 0.000 2.940 7 T HA 0.253 4.573 4.350 -0.050 0.000 0.288 7 T C 0.817 175.778 174.700 0.436 0.000 1.045 7 T CA -0.819 61.441 62.100 0.266 0.000 1.018 7 T CB 1.556 70.523 68.868 0.166 0.000 1.151 7 T HN -0.079 nan 8.240 nan 0.000 0.529 8 L N 0.707 122.150 121.223 0.367 0.000 2.083 8 L HA 0.057 4.367 4.340 -0.050 0.000 0.209 8 L C 2.100 179.131 176.870 0.269 0.000 1.083 8 L CA 2.209 57.289 54.840 0.399 0.000 0.752 8 L CB -1.046 41.183 42.059 0.284 0.000 0.899 8 L HN 0.971 nan 8.230 nan 0.000 0.433 9 D N -1.149 119.361 120.400 0.183 0.000 2.178 9 D HA -0.218 4.391 4.640 -0.050 0.000 0.201 9 D C 1.609 177.960 176.300 0.085 0.000 0.980 9 D CA 1.231 55.295 54.000 0.106 0.000 0.842 9 D CB 0.049 40.892 40.800 0.071 0.000 0.948 9 D HN 0.400 nan 8.370 nan 0.000 0.472 10 D N -0.735 119.744 120.400 0.131 0.000 2.144 10 D HA -0.155 4.455 4.640 -0.050 0.000 0.199 10 D C 1.557 177.971 176.300 0.191 0.000 0.984 10 D CA 0.590 54.639 54.000 0.081 0.000 0.834 10 D CB -0.282 40.584 40.800 0.109 0.000 0.955 10 D HN 0.318 nan 8.370 nan 0.000 0.465 11 F N 1.167 121.138 119.950 0.035 0.000 2.179 11 F HA 0.116 4.614 4.527 -0.049 0.000 0.292 11 F C 0.739 176.504 175.800 -0.058 0.000 1.089 11 F CA 0.197 58.126 58.000 -0.119 0.000 1.295 11 F CB -0.190 38.204 39.000 -1.010 0.000 1.041 11 F HN -0.231 nan 8.300 nan 0.000 0.487 12 L N 0.874 122.025 121.223 -0.121 0.000 2.514 12 L HA 0.165 4.475 4.340 -0.050 0.000 0.280 12 L C 1.537 178.259 176.870 -0.246 0.000 1.223 12 L CA 0.766 55.470 54.840 -0.226 0.000 0.864 12 L CB -0.467 41.545 42.059 -0.078 0.000 1.118 12 L HN 0.584 nan 8.230 nan 0.000 0.494 13 G N 1.623 110.231 108.800 -0.321 0.000 2.179 13 G HA2 -0.258 3.672 3.960 -0.050 0.000 0.260 13 G HA3 -0.258 3.672 3.960 -0.050 0.000 0.260 13 G C 0.335 175.155 174.900 -0.133 0.000 0.977 13 G CA 0.217 45.210 45.100 -0.179 0.000 0.641 13 G HN 0.589 nan 8.290 nan 0.000 0.533 14 T N 0.748 115.138 114.554 -0.273 0.000 2.889 14 T HA 0.500 4.820 4.350 -0.050 0.000 0.291 14 T C -0.158 174.423 174.700 -0.197 0.000 0.995 14 T CA 0.047 61.947 62.100 -0.334 0.000 1.092 14 T CB 1.398 69.996 68.868 -0.450 0.000 0.954 14 T HN 0.402 nan 8.240 nan 0.000 0.506 15 H N 2.661 121.518 119.070 -0.355 0.000 2.587 15 H HA 0.456 4.979 4.556 -0.055 0.000 0.325 15 H C -1.410 173.903 175.328 -0.025 0.000 1.012 15 H CA -0.906 55.126 56.048 -0.027 0.000 1.213 15 H CB 0.411 30.160 29.762 -0.022 0.000 1.431 15 H HN 0.439 nan 8.280 nan 0.000 0.492 16 F N 5.018 125.219 119.950 0.419 0.000 2.492 16 F HA 0.454 4.951 4.527 -0.049 0.000 0.327 16 F C 0.026 176.087 175.800 0.435 0.000 1.079 16 F CA -0.772 57.507 58.000 0.465 0.000 0.967 16 F CB 1.679 41.128 39.000 0.748 0.000 1.169 16 F HN 0.342 nan 8.300 nan 0.000 0.472 17 I N 3.062 123.976 120.570 0.574 0.000 2.509 17 I HA 0.453 4.592 4.170 -0.050 0.000 0.293 17 I C -1.353 175.014 176.117 0.416 0.000 1.020 17 I CA -1.046 60.456 61.300 0.336 0.000 1.088 17 I CB 2.023 40.110 38.000 0.145 0.000 1.267 17 I HN 0.595 nan 8.210 nan 0.000 0.430 18 Y N 1.571 122.011 120.300 0.233 0.000 2.581 18 Y HA 0.634 5.155 4.550 -0.048 0.000 0.337 18 Y C -1.031 174.910 175.900 0.068 0.000 1.108 18 Y CA -1.087 57.071 58.100 0.097 0.000 1.033 18 Y CB 1.255 39.694 38.460 -0.035 0.000 1.318 18 Y HN 0.287 nan 8.280 nan 0.000 0.459 19 T N 2.553 117.209 114.554 0.169 0.000 2.786 19 T HA 0.375 4.695 4.350 -0.050 0.000 0.283 19 T C -0.898 173.873 174.700 0.118 0.000 0.992 19 T CA -0.549 61.647 62.100 0.160 0.000 0.954 19 T CB 0.036 68.992 68.868 0.146 0.000 0.934 19 T HN 0.493 nan 8.240 nan 0.000 0.440 20 Y N 1.518 121.940 120.300 0.204 0.000 2.426 20 Y HA 0.052 4.572 4.550 -0.050 0.000 0.344 20 Y C 1.734 177.641 175.900 0.012 0.000 1.256 20 Y CA -0.260 57.874 58.100 0.057 0.000 1.451 20 Y CB 0.405 38.840 38.460 -0.042 0.000 1.342 20 Y HN 0.595 nan 8.280 nan 0.000 0.600 21 D N 0.492 120.983 120.400 0.152 0.000 2.351 21 D HA -0.137 4.473 4.640 -0.050 0.000 0.216 21 D C 0.965 177.259 176.300 -0.010 0.000 0.968 21 D CA 0.938 54.975 54.000 0.061 0.000 0.899 21 D CB -0.282 40.551 40.800 0.056 0.000 0.907 21 D HN 0.550 nan 8.370 nan 0.000 0.514 22 N N -0.837 117.805 118.700 -0.097 0.000 2.268 22 N HA 0.115 4.824 4.740 -0.050 0.000 0.204 22 N C 1.326 176.804 175.510 -0.053 0.000 1.124 22 N CA 0.597 53.510 53.050 -0.229 0.000 0.838 22 N CB 0.445 38.539 38.487 -0.656 0.000 0.994 22 N HN 0.076 nan 8.380 nan 0.000 0.489 23 G N -1.267 107.606 108.800 0.122 0.000 2.217 23 G HA2 -0.242 3.688 3.960 -0.050 0.000 0.246 23 G HA3 -0.242 3.688 3.960 -0.050 0.000 0.246 23 G C -0.678 174.498 174.900 0.461 0.000 0.990 23 G CA -0.123 45.135 45.100 0.263 0.000 0.627 23 G HN 0.241 nan 8.290 nan 0.000 0.522 24 W N 1.967 123.410 121.300 0.239 0.000 2.304 24 W HA 0.640 5.270 4.660 -0.050 0.000 0.313 24 W C 0.561 177.352 176.519 0.454 0.000 1.323 24 W CA -1.281 56.274 57.345 0.350 0.000 1.223 24 W CB 0.348 30.066 29.460 0.431 0.000 1.237 24 W HN 0.293 nan 8.180 nan 0.000 0.535 25 E N 2.794 123.315 120.200 0.534 0.000 2.134 25 E HA 0.310 4.630 4.350 -0.050 0.000 0.278 25 E C -1.433 175.379 176.600 0.353 0.000 0.959 25 E CA -0.469 56.150 56.400 0.364 0.000 0.783 25 E CB 0.690 30.503 29.700 0.189 0.000 1.095 25 E HN 0.307 nan 8.360 nan 0.000 0.399 26 Y N 1.793 122.055 120.300 -0.064 0.000 2.598 26 Y HA 0.408 4.928 4.550 -0.049 0.000 0.340 26 Y C -0.233 175.498 175.900 -0.281 0.000 1.038 26 Y CA -0.958 57.054 58.100 -0.148 0.000 1.100 26 Y CB 2.084 40.422 38.460 -0.204 0.000 1.281 26 Y HN 0.516 nan 8.280 nan 0.000 0.488 27 E N 1.153 121.485 120.200 0.219 0.000 2.292 27 E HA 0.406 4.725 4.350 -0.050 0.000 0.272 27 E C -2.193 174.839 176.600 0.721 0.000 0.881 27 E CA -0.639 56.005 56.400 0.406 0.000 0.754 27 E CB 1.880 31.848 29.700 0.447 0.000 1.201 27 E HN 0.630 nan 8.360 nan 0.000 0.425 28 W N 5.174 126.874 121.300 0.666 0.000 3.372 28 W HA 0.478 5.107 4.660 -0.051 0.000 0.315 28 W C -2.340 174.617 176.519 0.731 0.000 1.223 28 W CA -0.614 57.170 57.345 0.731 0.000 1.202 28 W CB 1.391 31.373 29.460 0.869 0.000 1.367 28 W HN 0.509 nan 8.180 nan 0.000 0.531 29 Y N 4.499 124.581 120.300 -0.365 0.000 2.386 29 Y HA 0.686 5.209 4.550 -0.045 0.000 0.334 29 Y C -0.734 174.504 175.900 -1.103 0.000 1.002 29 Y CA -1.329 56.489 58.100 -0.470 0.000 1.068 29 Y CB 1.773 40.106 38.460 -0.212 0.000 1.203 29 Y HN 0.633 nan 8.280 nan 0.000 0.443 30 A N 6.816 128.843 122.820 -1.323 0.000 3.004 30 A HA 0.240 4.530 4.320 -0.050 0.000 0.286 30 A C 1.372 178.232 177.584 -1.206 0.000 1.632 30 A CA -0.179 51.166 52.037 -1.154 0.000 1.339 30 A CB -0.456 18.085 19.000 -0.763 0.000 1.136 30 A HN 0.979 nan 8.150 nan 0.000 0.577 31 K N 1.452 121.008 120.400 -1.407 0.000 2.074 31 K HA -0.210 4.080 4.320 -0.050 0.000 0.209 31 K C 0.734 176.993 176.600 -0.570 0.000 1.048 31 K CA 2.197 57.790 56.287 -1.157 0.000 0.926 31 K CB -0.072 32.044 32.500 -0.639 0.000 0.713 31 K HN 0.932 nan 8.250 nan 0.000 0.444 32 N N -2.082 116.336 118.700 -0.470 0.000 3.449 32 N HA -0.024 4.685 4.740 -0.050 0.000 0.312 32 N C -0.804 174.550 175.510 -0.260 0.000 1.557 32 N CA -0.178 52.676 53.050 -0.326 0.000 0.864 32 N CB 0.114 38.404 38.487 -0.327 0.000 1.799 32 N HN -0.063 nan 8.380 nan 0.000 0.554 33 D N -1.728 118.589 120.400 -0.137 0.000 2.363 33 D HA -0.088 4.522 4.640 -0.050 0.000 0.226 33 D C 0.279 176.657 176.300 0.130 0.000 1.020 33 D CA 0.990 55.019 54.000 0.048 0.000 0.892 33 D CB -0.567 40.313 40.800 0.134 0.000 0.900 33 D HN 0.736 nan 8.370 nan 0.000 0.531 34 H N -2.802 116.288 119.070 0.034 0.000 3.297 34 H HA 0.287 4.813 4.556 -0.049 0.000 0.254 34 H C -0.838 174.506 175.328 0.027 0.000 1.192 34 H CA -0.461 55.620 56.048 0.054 0.000 1.058 34 H CB -0.270 29.522 29.762 0.049 0.000 1.777 34 H HN -0.102 nan 8.280 nan 0.000 0.696 35 T N 2.119 116.530 114.554 -0.237 0.000 2.916 35 T HA 0.499 4.819 4.350 -0.050 0.000 0.298 35 T C -0.250 174.277 174.700 -0.288 0.000 1.031 35 T CA -0.588 61.376 62.100 -0.226 0.000 0.993 35 T CB 2.643 71.329 68.868 -0.303 0.000 1.045 35 T HN 0.315 nan 8.240 nan 0.000 0.454 36 V N -0.685 119.070 119.914 -0.265 0.000 2.823 36 V HA 0.900 4.990 4.120 -0.050 0.000 0.312 36 V C -1.541 174.377 176.094 -0.293 0.000 1.072 36 V CA -0.925 61.124 62.300 -0.418 0.000 0.937 36 V CB 2.337 33.936 31.823 -0.373 0.000 1.013 36 V HN 0.727 nan 8.190 nan 0.000 0.430 37 D N 2.306 122.541 120.400 -0.275 0.000 2.342 37 D HA 0.781 5.391 4.640 -0.050 0.000 0.243 37 D C -1.036 175.338 176.300 0.123 0.000 1.019 37 D CA 0.242 54.219 54.000 -0.039 0.000 0.864 37 D CB 2.077 42.956 40.800 0.131 0.000 1.315 37 D HN 0.904 nan 8.370 nan 0.000 0.468 38 Y N -1.630 118.755 120.300 0.142 0.000 2.656 38 Y HA 0.702 5.222 4.550 -0.051 0.000 0.334 38 Y C -1.265 174.815 175.900 0.300 0.000 1.179 38 Y CA -1.342 56.937 58.100 0.298 0.000 1.050 38 Y CB 1.708 40.463 38.460 0.491 0.000 1.308 38 Y HN 0.299 nan 8.280 nan 0.000 0.456 39 R N 2.233 122.981 120.500 0.412 0.000 2.523 39 R HA 0.632 4.942 4.340 -0.050 0.000 0.278 39 R C -2.409 173.811 176.300 -0.132 0.000 1.150 39 R CA -0.488 55.687 56.100 0.124 0.000 0.987 39 R CB 1.376 31.678 30.300 0.004 0.000 1.232 39 R HN 0.881 nan 8.270 nan 0.000 0.424 40 I N 4.689 125.113 120.570 -0.244 0.000 2.354 40 I HA 0.278 4.417 4.170 -0.050 0.000 0.292 40 I C 0.768 176.586 176.117 -0.499 0.000 0.989 40 I CA -0.761 60.268 61.300 -0.451 0.000 1.188 40 I CB 1.658 39.386 38.000 -0.453 0.000 1.342 40 I HN 0.703 nan 8.210 nan 0.000 0.457 41 H N 4.203 123.160 119.070 -0.188 0.000 2.506 41 H HA 0.303 4.829 4.556 -0.051 0.000 0.289 41 H C 0.837 176.101 175.328 -0.106 0.000 1.009 41 H CA 0.252 56.225 56.048 -0.126 0.000 1.303 41 H CB 1.207 30.905 29.762 -0.107 0.000 1.453 41 H HN 0.681 nan 8.280 nan 0.000 0.526 42 G N -0.837 107.964 108.800 0.002 0.000 2.659 42 G HA2 0.503 4.433 3.960 -0.050 0.000 0.296 42 G HA3 0.503 4.433 3.960 -0.050 0.000 0.296 42 G C -0.281 174.509 174.900 -0.184 0.000 1.369 42 G CA -0.090 44.997 45.100 -0.023 0.000 0.937 42 G HN 0.528 nan 8.290 nan 0.000 0.485 43 G N -0.016 108.562 108.800 -0.369 0.000 2.466 43 G HA2 -0.022 3.908 3.960 -0.050 0.000 0.316 43 G HA3 -0.022 3.908 3.960 -0.050 0.000 0.316 43 G C 1.043 175.468 174.900 -0.792 0.000 1.270 43 G CA 0.411 44.894 45.100 -1.028 0.000 0.982 43 G HN 1.182 nan 8.290 nan 0.000 0.506 44 M N -0.247 118.700 119.600 -1.089 0.000 2.106 44 M HA -0.100 4.349 4.480 -0.050 0.000 0.259 44 M C 2.150 178.193 176.300 -0.427 0.000 1.068 44 M CA 3.170 58.092 55.300 -0.630 0.000 1.100 44 M CB -0.263 31.921 32.600 -0.694 0.000 1.351 44 M HN 1.316 nan 8.290 nan 0.000 0.404 45 V N -2.141 117.526 119.914 -0.411 0.000 3.043 45 V HA 0.550 4.639 4.120 -0.050 0.000 0.357 45 V C 0.414 176.406 176.094 -0.169 0.000 1.372 45 V CA -0.430 61.742 62.300 -0.213 0.000 1.214 45 V CB -1.389 30.377 31.823 -0.096 0.000 1.224 45 V HN 0.298 nan 8.190 nan 0.000 0.507 46 A N 0.674 123.361 122.820 -0.222 0.000 2.540 46 A HA 0.517 4.806 4.320 -0.050 0.000 0.239 46 A C 1.665 179.191 177.584 -0.096 0.000 1.061 46 A CA 1.047 52.978 52.037 -0.177 0.000 0.758 46 A CB -0.450 18.454 19.000 -0.160 0.000 0.991 46 A HN 2.091 nan 8.150 nan 0.000 0.502 47 G N 1.167 109.917 108.800 -0.083 0.000 2.254 47 G HA2 -0.234 3.696 3.960 -0.050 0.000 0.225 47 G HA3 -0.234 3.696 3.960 -0.050 0.000 0.225 47 G C 0.552 175.523 174.900 0.119 0.000 1.003 47 G CA 0.381 45.481 45.100 -0.001 0.000 0.622 47 G HN 1.115 nan 8.290 nan 0.000 0.507 48 R N 0.913 121.468 120.500 0.091 0.000 2.543 48 R HA 0.487 4.796 4.340 -0.050 0.000 0.277 48 R C 0.131 176.597 176.300 0.276 0.000 1.074 48 R CA -0.029 56.173 56.100 0.170 0.000 1.076 48 R CB 0.216 30.586 30.300 0.118 0.000 0.993 48 R HN 0.656 nan 8.270 nan 0.000 0.459 49 W N 2.317 123.624 121.300 0.011 0.000 3.167 49 W HA 0.564 5.202 4.660 -0.036 0.000 0.324 49 W C -2.317 174.195 176.519 -0.011 0.000 1.230 49 W CA -1.010 56.313 57.345 -0.035 0.000 1.184 49 W CB 0.548 29.984 29.460 -0.040 0.000 1.414 49 W HN 0.241 nan 8.180 nan 0.000 0.551 50 V N 2.517 122.351 119.914 -0.133 0.000 2.668 50 V HA 0.488 4.578 4.120 -0.050 0.000 0.304 50 V C -0.041 175.948 176.094 -0.175 0.000 1.071 50 V CA -0.471 61.619 62.300 -0.349 0.000 0.894 50 V CB 1.829 33.172 31.823 -0.799 0.000 1.008 50 V HN 0.689 nan 8.190 nan 0.000 0.425 51 T N -0.263 114.263 114.554 -0.046 0.000 2.912 51 T HA 0.629 4.949 4.350 -0.050 0.000 0.288 51 T C -0.199 174.468 174.700 -0.055 0.000 1.030 51 T CA -0.396 61.718 62.100 0.023 0.000 1.020 51 T CB 1.689 70.668 68.868 0.185 0.000 1.056 51 T HN 0.675 nan 8.240 nan 0.000 0.480 52 D N -0.200 120.171 120.400 -0.048 0.000 2.907 52 D HA -0.138 4.472 4.640 -0.050 0.000 0.226 52 D C -0.047 176.217 176.300 -0.060 0.000 1.141 52 D CA 0.945 54.914 54.000 -0.051 0.000 0.779 52 D CB -0.855 39.931 40.800 -0.023 0.000 1.095 52 D HN 0.831 nan 8.370 nan 0.000 0.430 53 Q N 0.993 120.734 119.800 -0.099 0.000 2.295 53 Q HA 0.191 4.501 4.340 -0.050 0.000 0.259 53 Q C -0.230 175.744 176.000 -0.043 0.000 0.976 53 Q CA -0.099 55.652 55.803 -0.087 0.000 0.923 53 Q CB 0.715 29.339 28.738 -0.189 0.000 1.185 53 Q HN -0.166 nan 8.270 nan 0.000 0.410 54 K N 2.492 122.924 120.400 0.053 0.000 2.298 54 K HA 0.629 4.919 4.320 -0.050 0.000 0.280 54 K C -0.960 175.759 176.600 0.198 0.000 1.032 54 K CA -0.016 56.345 56.287 0.125 0.000 0.958 54 K CB 1.119 33.703 32.500 0.141 0.000 0.978 54 K HN 0.709 nan 8.250 nan 0.000 0.472 55 A N 2.224 125.181 122.820 0.227 0.000 2.547 55 A HA 0.275 4.565 4.320 -0.050 0.000 0.297 55 A C -1.314 176.441 177.584 0.285 0.000 1.056 55 A CA -0.869 51.363 52.037 0.325 0.000 0.688 55 A CB 1.191 20.422 19.000 0.386 0.000 1.282 55 A HN 0.646 nan 8.150 nan 0.000 0.400 56 D N 1.203 121.770 120.400 0.278 0.000 2.312 56 D HA 0.530 5.140 4.640 -0.050 0.000 0.252 56 D C -0.552 175.903 176.300 0.259 0.000 1.150 56 D CA 0.360 54.496 54.000 0.225 0.000 0.870 56 D CB 0.304 41.206 40.800 0.169 0.000 1.153 56 D HN 0.371 nan 8.370 nan 0.000 0.457 57 I N 5.157 125.873 120.570 0.244 0.000 2.439 57 I HA 0.294 4.433 4.170 -0.050 0.000 0.285 57 I C -0.469 175.779 176.117 0.219 0.000 1.021 57 I CA -1.072 60.394 61.300 0.276 0.000 1.091 57 I CB 1.493 39.693 38.000 0.333 0.000 1.242 57 I HN 0.216 nan 8.210 nan 0.000 0.439 58 V N 3.196 123.219 119.914 0.182 0.000 3.001 58 V HA 0.613 4.703 4.120 -0.050 0.000 0.314 58 V C -0.424 175.743 176.094 0.121 0.000 1.099 58 V CA -0.991 61.392 62.300 0.138 0.000 0.989 58 V CB 2.220 34.092 31.823 0.083 0.000 1.040 58 V HN 0.808 nan 8.190 nan 0.000 0.434 59 M N 2.656 122.312 119.600 0.094 0.000 2.108 59 M HA 0.436 4.886 4.480 -0.050 0.000 0.354 59 M C 0.105 176.339 176.300 -0.109 0.000 1.229 59 M CA -0.379 54.883 55.300 -0.064 0.000 1.081 59 M CB 1.165 33.745 32.600 -0.033 0.000 1.606 59 M HN 0.858 nan 8.290 nan 0.000 0.467 60 L N 2.682 123.797 121.223 -0.179 0.000 2.044 60 L HA 0.049 4.358 4.340 -0.050 0.000 0.205 60 L C 1.207 178.003 176.870 -0.122 0.000 1.075 60 L CA 0.917 55.681 54.840 -0.127 0.000 0.747 60 L CB -0.228 41.750 42.059 -0.135 0.000 0.903 60 L HN 0.781 nan 8.230 nan 0.000 0.435 61 T N -2.243 112.205 114.554 -0.176 0.000 2.718 61 T HA 0.081 4.400 4.350 -0.050 0.000 0.306 61 T C -1.457 173.129 174.700 -0.189 0.000 1.485 61 T CA -0.746 61.273 62.100 -0.136 0.000 0.997 61 T CB 1.347 70.155 68.868 -0.100 0.000 1.504 61 T HN 0.101 nan 8.240 nan 0.000 0.497 62 E N 0.415 120.545 120.200 -0.117 0.000 2.752 62 E HA 0.299 4.619 4.350 -0.050 0.000 0.241 62 E C 1.172 177.696 176.600 -0.125 0.000 1.016 62 E CA 1.603 57.948 56.400 -0.091 0.000 0.952 62 E CB -0.569 29.116 29.700 -0.025 0.000 0.921 62 E HN 1.052 nan 8.360 nan 0.000 0.515 63 G N 4.349 113.033 108.800 -0.193 0.000 2.159 63 G HA2 -0.214 3.715 3.960 -0.050 0.000 0.256 63 G HA3 -0.214 3.715 3.960 -0.050 0.000 0.256 63 G C 0.075 174.747 174.900 -0.380 0.000 0.977 63 G CA 0.172 45.206 45.100 -0.111 0.000 0.652 63 G HN 0.491 nan 8.290 nan 0.000 0.531 64 I N 0.207 120.353 120.570 -0.706 0.000 2.436 64 I HA 0.534 4.674 4.170 -0.050 0.000 0.289 64 I C -0.670 174.953 176.117 -0.823 0.000 1.010 64 I CA -1.287 59.675 61.300 -0.563 0.000 1.098 64 I CB 1.246 39.077 38.000 -0.283 0.000 1.266 64 I HN 0.042 nan 8.210 nan 0.000 0.434 65 Y N 4.227 124.358 120.300 -0.282 0.000 2.361 65 Y HA 0.474 4.994 4.550 -0.049 0.000 0.337 65 Y C 0.137 175.902 175.900 -0.225 0.000 0.965 65 Y CA -0.795 57.063 58.100 -0.403 0.000 1.091 65 Y CB 2.166 39.946 38.460 -1.134 0.000 1.182 65 Y HN 0.454 nan 8.280 nan 0.000 0.450 66 K N 3.839 124.243 120.400 0.007 0.000 2.244 66 K HA 0.758 5.048 4.320 -0.050 0.000 0.260 66 K C -1.775 174.907 176.600 0.137 0.000 0.951 66 K CA -0.556 55.754 56.287 0.038 0.000 0.826 66 K CB 0.887 33.384 32.500 -0.005 0.000 1.108 66 K HN 0.704 nan 8.250 nan 0.000 0.433 67 I N 2.466 123.145 120.570 0.182 0.000 2.498 67 I HA 0.254 4.394 4.170 -0.050 0.000 0.290 67 I C -0.943 175.333 176.117 0.265 0.000 1.032 67 I CA -0.290 61.208 61.300 0.330 0.000 1.073 67 I CB 2.310 40.650 38.000 0.565 0.000 1.251 67 I HN 0.487 nan 8.210 nan 0.000 0.426 68 S N 4.959 120.837 115.700 0.297 0.000 2.521 68 S HA 0.786 5.226 4.470 -0.050 0.000 0.295 68 S C -1.451 173.378 174.600 0.382 0.000 1.098 68 S CA -0.757 57.554 58.200 0.184 0.000 0.999 68 S CB 1.249 64.506 63.200 0.095 0.000 1.034 68 S HN 0.662 nan 8.310 nan 0.000 0.483 69 W N 0.261 121.640 121.300 0.133 0.000 3.137 69 W HA 0.751 5.381 4.660 -0.050 0.000 0.324 69 W C -1.187 175.400 176.519 0.113 0.000 1.253 69 W CA -0.735 56.696 57.345 0.143 0.000 1.183 69 W CB 0.794 30.377 29.460 0.206 0.000 1.424 69 W HN 0.514 nan 8.180 nan 0.000 0.566 70 T N 1.664 116.405 114.554 0.310 0.000 2.888 70 T HA 0.570 4.890 4.350 -0.050 0.000 0.284 70 T C -0.676 174.257 174.700 0.388 0.000 1.017 70 T CA -0.343 61.884 62.100 0.211 0.000 1.022 70 T CB 1.271 70.209 68.868 0.117 0.000 1.013 70 T HN 0.655 nan 8.240 nan 0.000 0.465 71 S N 3.062 118.966 115.700 0.340 0.000 2.608 71 S HA 0.512 4.951 4.470 -0.050 0.000 0.291 71 S C -1.720 173.040 174.600 0.266 0.000 1.146 71 S CA -1.765 56.666 58.200 0.384 0.000 1.043 71 S CB 1.096 64.556 63.200 0.434 0.000 1.037 71 S HN 0.563 nan 8.310 nan 0.000 0.520 72 P HA -0.064 nan 4.420 nan 0.000 0.223 72 P C 1.201 178.651 177.300 0.249 0.000 1.144 72 P CA 1.200 64.415 63.100 0.191 0.000 0.783 72 P CB -0.179 31.607 31.700 0.144 0.000 0.771 73 T N -5.992 108.754 114.554 0.319 0.000 3.043 73 T HA 0.248 4.568 4.350 -0.050 0.000 0.263 73 T C 1.656 176.641 174.700 0.475 0.000 1.094 73 T CA 0.861 63.251 62.100 0.483 0.000 1.127 73 T CB -0.548 68.541 68.868 0.369 0.000 0.905 73 T HN 0.212 nan 8.240 nan 0.000 0.490 74 G N 0.640 109.619 108.800 0.299 0.000 2.201 74 G HA2 -0.199 3.731 3.960 -0.050 0.000 0.212 74 G HA3 -0.199 3.731 3.960 -0.050 0.000 0.212 74 G C 0.209 175.195 174.900 0.144 0.000 0.994 74 G CA -0.059 45.176 45.100 0.224 0.000 0.644 74 G HN 0.682 nan 8.290 nan 0.000 0.508 75 T N 2.561 117.200 114.554 0.142 0.000 2.888 75 T HA 0.454 4.773 4.350 -0.050 0.000 0.301 75 T C -0.365 174.326 174.700 -0.015 0.000 1.001 75 T CA 0.310 62.436 62.100 0.042 0.000 1.147 75 T CB 1.190 70.083 68.868 0.041 0.000 0.931 75 T HN 0.235 nan 8.240 nan 0.000 0.541 76 D N 2.289 122.644 120.400 -0.075 0.000 2.192 76 D HA 0.546 5.155 4.640 -0.050 0.000 0.246 76 D C -0.499 175.687 176.300 -0.191 0.000 1.042 76 D CA -0.275 53.637 54.000 -0.146 0.000 0.847 76 D CB 1.965 42.636 40.800 -0.214 0.000 1.186 76 D HN 0.183 nan 8.370 nan 0.000 0.461 77 V N 0.520 120.147 119.914 -0.478 0.000 2.789 77 V HA 0.779 4.869 4.120 -0.050 0.000 0.311 77 V C -0.562 175.242 176.094 -0.483 0.000 1.073 77 V CA -0.893 61.004 62.300 -0.672 0.000 0.921 77 V CB 1.985 32.898 31.823 -1.517 0.000 1.009 77 V HN 0.706 nan 8.190 nan 0.000 0.426 78 A N 5.253 127.892 122.820 -0.303 0.000 2.457 78 A HA 0.802 5.091 4.320 -0.050 0.000 0.283 78 A C -1.154 176.307 177.584 -0.204 0.000 1.166 78 A CA -0.336 51.598 52.037 -0.172 0.000 0.740 78 A CB 0.650 19.627 19.000 -0.039 0.000 1.181 78 A HN 0.742 nan 8.150 nan 0.000 0.446 79 L N 1.753 122.864 121.223 -0.187 0.000 2.309 79 L HA 0.493 4.803 4.340 -0.050 0.000 0.282 79 L C -1.006 175.730 176.870 -0.223 0.000 1.036 79 L CA -0.673 53.998 54.840 -0.282 0.000 0.806 79 L CB 1.942 43.803 42.059 -0.331 0.000 1.220 79 L HN 0.640 nan 8.230 nan 0.000 0.429 80 D N 2.820 123.019 120.400 -0.335 0.000 2.440 80 D HA 0.403 5.013 4.640 -0.050 0.000 0.239 80 D C -0.943 175.119 176.300 -0.395 0.000 1.084 80 D CA -0.119 53.732 54.000 -0.247 0.000 0.843 80 D CB 1.139 41.829 40.800 -0.184 0.000 1.097 80 D HN 0.075 nan 8.370 nan 0.000 0.531 81 F N 1.833 121.590 119.950 -0.321 0.000 2.404 81 F HA 0.413 4.909 4.527 -0.052 0.000 0.345 81 F C 0.443 176.118 175.800 -0.208 0.000 1.110 81 F CA -0.670 57.121 58.000 -0.348 0.000 1.130 81 F CB 1.115 39.854 39.000 -0.435 0.000 1.129 81 F HN 0.152 nan 8.300 nan 0.000 0.500 82 M N 6.072 125.653 119.600 -0.031 0.000 2.634 82 M HA 0.238 4.687 4.480 -0.050 0.000 0.211 82 M C -1.889 174.426 176.300 0.025 0.000 1.019 82 M CA -1.491 53.806 55.300 -0.005 0.000 0.834 82 M CB 0.838 33.424 32.600 -0.023 0.000 1.376 82 M HN 0.153 nan 8.290 nan 0.000 0.465 83 P HA -0.076 nan 4.420 nan 0.000 0.223 83 P C 0.441 177.802 177.300 0.102 0.000 1.151 83 P CA 1.246 64.341 63.100 -0.008 0.000 0.787 83 P CB 0.189 31.611 31.700 -0.463 0.000 0.788 84 N N 0.298 119.094 118.700 0.161 0.000 2.512 84 N HA -0.080 4.629 4.740 -0.050 0.000 0.183 84 N C 1.108 176.691 175.510 0.121 0.000 1.073 84 N CA 0.854 54.025 53.050 0.202 0.000 0.911 84 N CB -0.052 38.551 38.487 0.194 0.000 0.964 84 N HN 0.445 nan 8.380 nan 0.000 0.447 85 E N 0.083 120.333 120.200 0.083 0.000 2.562 85 E HA 0.145 4.464 4.350 -0.050 0.000 0.214 85 E C -0.444 176.184 176.600 0.046 0.000 0.979 85 E CA -0.147 56.282 56.400 0.048 0.000 1.002 85 E CB 0.453 30.163 29.700 0.016 0.000 1.048 85 E HN 0.049 nan 8.360 nan 0.000 0.488 86 K N 1.433 121.878 120.400 0.075 0.000 3.077 86 K HA -0.177 4.112 4.320 -0.050 0.000 0.264 86 K C -0.639 175.985 176.600 0.040 0.000 1.008 86 K CA 0.702 57.041 56.287 0.086 0.000 0.740 86 K CB -0.676 31.879 32.500 0.093 0.000 1.273 86 K HN -0.056 nan 8.250 nan 0.000 0.477 87 K N 0.212 120.611 120.400 -0.001 0.000 2.482 87 K HA 0.645 4.935 4.320 -0.050 0.000 0.257 87 K C -0.881 175.628 176.600 -0.152 0.000 0.969 87 K CA -0.816 55.442 56.287 -0.049 0.000 0.842 87 K CB 2.269 34.756 32.500 -0.020 0.000 1.359 87 K HN 0.164 nan 8.250 nan 0.000 0.441 88 L N 0.088 121.176 121.223 -0.225 0.000 2.518 88 L HA 0.501 4.810 4.340 -0.050 0.000 0.257 88 L C -1.587 175.114 176.870 -0.282 0.000 0.980 88 L CA -0.609 53.927 54.840 -0.506 0.000 0.837 88 L CB 2.385 43.815 42.059 -1.048 0.000 1.410 88 L HN 0.677 nan 8.230 nan 0.000 0.410 89 H N 1.964 120.752 119.070 -0.471 0.000 2.667 89 H HA 0.681 5.207 4.556 -0.050 0.000 0.353 89 H C -1.343 173.703 175.328 -0.469 0.000 1.072 89 H CA -0.045 55.699 56.048 -0.508 0.000 1.214 89 H CB 2.240 31.581 29.762 -0.703 0.000 1.600 89 H HN 0.880 nan 8.280 nan 0.000 0.527 90 G N 2.384 110.802 108.800 -0.636 0.000 2.617 90 G HA2 0.421 4.351 3.960 -0.050 0.000 0.306 90 G HA3 0.421 4.351 3.960 -0.050 0.000 0.306 90 G C -1.132 173.427 174.900 -0.568 0.000 1.360 90 G CA -0.566 44.271 45.100 -0.438 0.000 0.983 90 G HN 0.516 nan 8.290 nan 0.000 0.496 91 T N 2.154 116.455 114.554 -0.421 0.000 2.770 91 T HA 0.506 4.826 4.350 -0.050 0.000 0.283 91 T C 0.023 174.341 174.700 -0.636 0.000 0.988 91 T CA -0.140 61.623 62.100 -0.561 0.000 0.957 91 T CB 1.082 69.637 68.868 -0.521 0.000 0.930 91 T HN 0.370 nan 8.240 nan 0.000 0.443 92 I N 3.248 123.371 120.570 -0.746 0.000 2.339 92 I HA 0.409 4.549 4.170 -0.050 0.000 0.290 92 I C -0.863 174.769 176.117 -0.807 0.000 0.994 92 I CA -0.865 59.991 61.300 -0.740 0.000 1.191 92 I CB 0.949 38.455 38.000 -0.824 0.000 1.343 92 I HN 0.529 nan 8.210 nan 0.000 0.458 93 F N 6.206 125.866 119.950 -0.484 0.000 2.291 93 F HA 0.421 4.918 4.527 -0.050 0.000 0.368 93 F C -0.186 175.445 175.800 -0.282 0.000 1.085 93 F CA -0.627 57.197 58.000 -0.293 0.000 1.165 93 F CB -0.006 38.887 39.000 -0.179 0.000 1.429 93 F HN 0.199 nan 8.300 nan 0.000 0.503 94 F N 3.829 123.795 119.950 0.026 0.000 2.427 94 F HA 0.389 4.885 4.527 -0.051 0.000 0.352 94 F C -1.915 173.841 175.800 -0.073 0.000 1.100 94 F CA -2.726 55.246 58.000 -0.047 0.000 1.191 94 F CB 0.288 39.238 39.000 -0.084 0.000 1.128 94 F HN 0.231 nan 8.300 nan 0.000 0.533 95 P HA 0.042 nan 4.420 nan 0.000 0.271 95 P C 0.448 177.694 177.300 -0.090 0.000 1.218 95 P CA -0.316 62.763 63.100 -0.035 0.000 0.780 95 P CB 0.822 32.534 31.700 0.020 0.000 0.901 96 K N 3.798 124.187 120.400 -0.019 0.000 2.074 96 K HA -0.171 4.119 4.320 -0.050 0.000 0.209 96 K C 1.657 178.234 176.600 -0.038 0.000 1.048 96 K CA 1.985 58.269 56.287 -0.005 0.000 0.926 96 K CB -0.987 31.542 32.500 0.048 0.000 0.713 96 K HN 0.656 nan 8.250 nan 0.000 0.444 97 W N -0.021 121.246 121.300 -0.055 0.000 2.374 97 W HA -0.116 4.513 4.660 -0.050 0.000 0.288 97 W C 1.272 177.723 176.519 -0.114 0.000 1.218 97 W CA 0.882 58.159 57.345 -0.114 0.000 1.245 97 W CB -0.928 28.560 29.460 0.046 0.000 1.126 97 W HN -0.090 nan 8.180 nan 0.000 0.545 98 V N 1.589 120.992 119.914 -0.852 0.000 2.453 98 V HA -0.277 3.813 4.120 -0.050 0.000 0.247 98 V C 2.635 178.441 176.094 -0.480 0.000 1.048 98 V CA 2.447 64.251 62.300 -0.826 0.000 1.049 98 V CB -0.937 30.406 31.823 -0.800 0.000 0.672 98 V HN 0.208 nan 8.190 nan 0.000 0.457 99 E N 0.316 120.284 120.200 -0.386 0.000 2.106 99 E HA -0.229 4.090 4.350 -0.050 0.000 0.192 99 E C 2.129 178.599 176.600 -0.217 0.000 0.984 99 E CA 1.381 57.601 56.400 -0.300 0.000 0.806 99 E CB 0.024 29.605 29.700 -0.198 0.000 0.750 99 E HN 0.731 nan 8.360 nan 0.000 0.458 100 E N -0.705 119.355 120.200 -0.234 0.000 2.112 100 E HA -0.103 4.217 4.350 -0.050 0.000 0.190 100 E C 0.324 176.793 176.600 -0.218 0.000 0.979 100 E CA 0.666 56.893 56.400 -0.288 0.000 0.814 100 E CB 0.141 29.554 29.700 -0.478 0.000 0.762 100 E HN 0.316 nan 8.360 nan 0.000 0.460 101 H N -0.490 118.534 119.070 -0.077 0.000 2.471 101 H HA 0.156 4.681 4.556 -0.051 0.000 0.234 101 H C -1.884 173.402 175.328 -0.069 0.000 1.388 101 H CA -2.340 53.676 56.048 -0.053 0.000 1.198 101 H CB 0.373 30.127 29.762 -0.013 0.000 1.714 101 H HN 0.116 nan 8.280 nan 0.000 0.536 102 P HA -0.142 nan 4.420 nan 0.000 0.219 102 P C 1.332 178.598 177.300 -0.057 0.000 1.146 102 P CA 0.985 64.005 63.100 -0.133 0.000 0.808 102 P CB 0.779 32.359 31.700 -0.200 0.000 0.779 103 E N -0.223 119.968 120.200 -0.015 0.000 2.268 103 E HA -0.054 4.266 4.350 -0.050 0.000 0.195 103 E C 2.152 178.769 176.600 0.030 0.000 0.995 103 E CA 0.449 56.846 56.400 -0.006 0.000 0.836 103 E CB -0.517 29.174 29.700 -0.015 0.000 0.763 103 E HN 0.381 nan 8.360 nan 0.000 0.491 104 I N 1.127 121.752 120.570 0.091 0.000 2.248 104 I HA -0.278 3.862 4.170 -0.050 0.000 0.248 104 I C 2.508 178.719 176.117 0.158 0.000 1.107 104 I CA 1.819 63.216 61.300 0.163 0.000 1.373 104 I CB -0.553 37.668 38.000 0.369 0.000 1.055 104 I HN 0.138 nan 8.210 nan 0.000 0.418 105 T N -1.854 112.780 114.554 0.133 0.000 3.081 105 T HA 0.112 4.432 4.350 -0.050 0.000 0.255 105 T C 0.751 175.491 174.700 0.067 0.000 1.113 105 T CA -0.034 62.136 62.100 0.116 0.000 1.082 105 T CB -0.466 68.448 68.868 0.077 0.000 0.939 105 T HN 0.013 nan 8.240 nan 0.000 0.506 106 V N 2.395 122.330 119.914 0.035 0.000 2.370 106 V HA 0.558 4.648 4.120 -0.050 0.000 0.257 106 V C 0.408 176.522 176.094 0.033 0.000 1.064 106 V CA 0.207 62.527 62.300 0.033 0.000 0.975 106 V CB -0.481 31.347 31.823 0.008 0.000 1.067 106 V HN 0.714 nan 8.190 nan 0.000 0.485 107 T N 3.639 118.230 114.554 0.061 0.000 2.636 107 T HA 0.188 4.507 4.350 -0.050 0.000 0.298 107 T C -1.891 172.820 174.700 0.019 0.000 1.849 107 T CA -0.554 61.576 62.100 0.051 0.000 0.963 107 T CB 0.558 69.363 68.868 -0.105 0.000 1.907 107 T HN 0.364 nan 8.240 nan 0.000 0.496 108 Y N 2.916 123.091 120.300 -0.209 0.000 2.585 108 Y HA 0.364 4.887 4.550 -0.045 0.000 0.354 108 Y C 1.559 177.278 175.900 -0.302 0.000 1.024 108 Y CA -0.353 57.345 58.100 -0.671 0.000 1.321 108 Y CB 0.552 38.603 38.460 -0.682 0.000 1.151 108 Y HN 0.754 nan 8.280 nan 0.000 0.525 109 Q N 3.469 123.032 119.800 -0.396 0.000 2.135 109 Q HA -0.257 4.053 4.340 -0.050 0.000 0.204 109 Q C 1.026 176.785 176.000 -0.403 0.000 0.981 109 Q CA 2.189 57.837 55.803 -0.257 0.000 0.856 109 Q CB 0.221 28.863 28.738 -0.160 0.000 0.902 109 Q HN 0.802 nan 8.270 nan 0.000 0.425 110 N N 0.503 118.697 118.700 -0.843 0.000 2.272 110 N HA -0.163 4.547 4.740 -0.050 0.000 0.185 110 N C 0.775 175.938 175.510 -0.578 0.000 1.014 110 N CA 1.470 54.065 53.050 -0.757 0.000 0.870 110 N CB 0.030 37.888 38.487 -1.047 0.000 0.975 110 N HN 0.359 nan 8.380 nan 0.000 0.433 111 E N -0.825 118.999 120.200 -0.627 0.000 2.489 111 E HA 0.035 4.355 4.350 -0.050 0.000 0.193 111 E C -0.122 176.056 176.600 -0.703 0.000 1.057 111 E CA 0.352 56.442 56.400 -0.517 0.000 0.866 111 E CB 0.276 29.733 29.700 -0.406 0.000 0.916 111 E HN 0.542 nan 8.360 nan 0.000 0.500 112 H N -0.211 118.758 119.070 -0.169 0.000 2.790 112 H HA 0.142 4.667 4.556 -0.051 0.000 0.232 112 H C 1.024 176.315 175.328 -0.062 0.000 1.313 112 H CA -0.244 55.754 56.048 -0.084 0.000 1.011 112 H CB 0.611 30.344 29.762 -0.048 0.000 2.105 112 H HN 0.075 nan 8.280 nan 0.000 0.580 113 I N 0.447 120.999 120.570 -0.030 0.000 2.142 113 I HA -0.214 3.926 4.170 -0.050 0.000 0.240 113 I C 1.621 177.751 176.117 0.022 0.000 1.078 113 I CA 1.320 62.615 61.300 -0.007 0.000 1.343 113 I CB -0.412 37.563 38.000 -0.042 0.000 1.046 113 I HN 0.182 nan 8.210 nan 0.000 0.405 114 D N 0.861 121.262 120.400 0.002 0.000 2.149 114 D HA -0.200 4.410 4.640 -0.050 0.000 0.198 114 D C 2.092 178.400 176.300 0.014 0.000 0.990 114 D CA 0.903 54.904 54.000 0.002 0.000 0.839 114 D CB -0.334 40.459 40.800 -0.012 0.000 0.948 114 D HN 0.196 nan 8.370 nan 0.000 0.460 115 L N 0.036 121.287 121.223 0.048 0.000 2.012 115 L HA -0.185 4.125 4.340 -0.050 0.000 0.210 115 L C 1.902 178.799 176.870 0.045 0.000 1.073 115 L CA 1.639 56.513 54.840 0.056 0.000 0.748 115 L CB -0.410 41.718 42.059 0.115 0.000 0.891 115 L HN -0.032 nan 8.230 nan 0.000 0.431 116 M N -0.569 119.090 119.600 0.099 0.000 2.117 116 M HA -0.175 4.275 4.480 -0.050 0.000 0.262 116 M C 2.204 178.549 176.300 0.076 0.000 1.065 116 M CA 1.627 57.024 55.300 0.162 0.000 1.114 116 M CB -1.416 31.316 32.600 0.220 0.000 1.361 116 M HN 0.388 nan 8.290 nan 0.000 0.408 117 E N -0.061 120.163 120.200 0.040 0.000 2.106 117 E HA -0.194 4.125 4.350 -0.050 0.000 0.192 117 E C 2.133 178.689 176.600 -0.073 0.000 0.984 117 E CA 0.959 57.363 56.400 0.005 0.000 0.806 117 E CB -0.170 29.537 29.700 0.012 0.000 0.750 117 E HN 0.620 nan 8.360 nan 0.000 0.458 118 Q N 0.355 120.097 119.800 -0.096 0.000 2.079 118 Q HA -0.096 4.214 4.340 -0.050 0.000 0.200 118 Q C 2.357 178.179 176.000 -0.297 0.000 0.974 118 Q CA 1.398 57.106 55.803 -0.158 0.000 0.840 118 Q CB 0.071 28.737 28.738 -0.120 0.000 0.898 118 Q HN 0.081 nan 8.270 nan 0.000 0.430 119 S N 1.103 116.590 115.700 -0.356 0.000 2.356 119 S HA -0.198 4.242 4.470 -0.050 0.000 0.223 119 S C 1.835 175.859 174.600 -0.960 0.000 1.032 119 S CA 1.609 59.408 58.200 -0.669 0.000 1.005 119 S CB -0.344 62.375 63.200 -0.802 0.000 0.867 119 S HN 0.453 nan 8.310 nan 0.000 0.449 120 R N 1.338 121.415 120.500 -0.706 0.000 2.193 120 R HA -0.002 4.308 4.340 -0.050 0.000 0.229 120 R C 1.353 177.510 176.300 -0.238 0.000 1.110 120 R CA 1.296 57.156 56.100 -0.400 0.000 0.988 120 R CB -0.331 30.035 30.300 0.111 0.000 0.871 120 R HN 0.314 nan 8.270 nan 0.000 0.458 121 E N 1.245 121.302 120.200 -0.239 0.000 2.190 121 E HA -0.063 4.257 4.350 -0.050 0.000 0.191 121 E C 1.576 178.043 176.600 -0.222 0.000 0.978 121 E CA 0.693 56.995 56.400 -0.164 0.000 0.839 121 E CB 0.084 29.711 29.700 -0.122 0.000 0.787 121 E HN 0.430 nan 8.360 nan 0.000 0.473 122 K N -0.151 120.015 120.400 -0.389 0.000 2.044 122 K HA -0.045 4.245 4.320 -0.050 0.000 0.204 122 K C 0.255 176.583 176.600 -0.453 0.000 1.049 122 K CA 0.701 56.684 56.287 -0.507 0.000 0.945 122 K CB 0.153 32.162 32.500 -0.819 0.000 0.724 122 K HN -0.112 nan 8.250 nan 0.000 0.440 123 Y N 0.260 120.417 120.300 -0.238 0.000 2.458 123 Y HA 0.461 4.981 4.550 -0.050 0.000 0.322 123 Y C 0.322 176.201 175.900 -0.035 0.000 1.259 123 Y CA -1.483 56.543 58.100 -0.124 0.000 1.302 123 Y CB 0.562 38.959 38.460 -0.105 0.000 1.314 123 Y HN 0.041 nan 8.280 nan 0.000 0.509 124 A N 0.259 123.241 122.820 0.271 0.000 2.407 124 A HA 0.384 4.673 4.320 -0.050 0.000 0.248 124 A C 0.633 178.346 177.584 0.216 0.000 1.082 124 A CA 0.185 52.340 52.037 0.196 0.000 0.785 124 A CB -0.075 19.020 19.000 0.160 0.000 1.020 124 A HN 0.875 nan 8.150 nan 0.000 0.489 125 T N 0.354 114.934 114.554 0.044 0.000 3.018 125 T HA 0.211 4.531 4.350 -0.050 0.000 0.246 125 T C -0.453 173.977 174.700 -0.450 0.000 1.026 125 T CA 0.982 62.942 62.100 -0.233 0.000 1.081 125 T CB -0.127 68.421 68.868 -0.532 0.000 0.970 125 T HN 0.547 nan 8.240 nan 0.000 0.475 126 Y N 1.929 122.303 120.300 0.123 0.000 2.468 126 Y HA 0.529 5.050 4.550 -0.050 0.000 0.342 126 Y C -2.290 173.653 175.900 0.072 0.000 1.021 126 Y CA -3.264 54.889 58.100 0.089 0.000 1.079 126 Y CB 0.558 39.061 38.460 0.071 0.000 1.226 126 Y HN -0.076 nan 8.280 nan 0.000 0.460 127 P HA 0.171 nan 4.420 nan 0.000 0.274 127 P C -0.942 176.449 177.300 0.153 0.000 1.231 127 P CA -0.576 62.651 63.100 0.211 0.000 0.790 127 P CB 1.130 32.907 31.700 0.129 0.000 0.951 128 K N 1.209 121.716 120.400 0.179 0.000 2.185 128 K HA 0.267 4.557 4.320 -0.050 0.000 0.271 128 K C -0.089 176.581 176.600 0.116 0.000 1.013 128 K CA -0.790 55.578 56.287 0.136 0.000 0.943 128 K CB 0.633 33.243 32.500 0.184 0.000 0.998 128 K HN 0.374 nan 8.250 nan 0.000 0.468 129 L N 3.199 124.500 121.223 0.130 0.000 2.255 129 L HA 0.187 4.497 4.340 -0.050 0.000 0.289 129 L C -1.040 175.907 176.870 0.129 0.000 1.046 129 L CA -0.367 54.552 54.840 0.132 0.000 0.816 129 L CB 1.097 43.243 42.059 0.144 0.000 1.197 129 L HN 0.218 nan 8.230 nan 0.000 0.427 130 V N 6.165 126.076 119.914 -0.005 0.000 2.347 130 V HA 0.376 4.465 4.120 -0.050 0.000 0.280 130 V C -0.175 175.772 176.094 -0.245 0.000 1.021 130 V CA -0.624 61.553 62.300 -0.205 0.000 0.847 130 V CB 1.482 33.162 31.823 -0.238 0.000 0.990 130 V HN 0.488 nan 8.190 nan 0.000 0.444 131 V N 7.833 127.539 119.914 -0.348 0.000 2.266 131 V HA 0.312 4.402 4.120 -0.050 0.000 0.271 131 V C -2.224 173.544 176.094 -0.543 0.000 1.032 131 V CA -1.508 60.556 62.300 -0.393 0.000 0.806 131 V CB 1.510 33.137 31.823 -0.327 0.000 1.052 131 V HN 0.750 nan 8.190 nan 0.000 0.449 132 P HA 0.493 nan 4.420 nan 0.000 0.266 132 P C -0.505 176.487 177.300 -0.513 0.000 1.586 132 P CA -0.036 62.804 63.100 -0.434 0.000 1.088 132 P CB 1.109 32.667 31.700 -0.237 0.000 1.584 133 E N 2.055 121.777 120.200 -0.796 0.000 2.317 133 E HA 0.538 4.858 4.350 -0.050 0.000 0.270 133 E C -0.870 175.344 176.600 -0.643 0.000 0.885 133 E CA -0.731 55.325 56.400 -0.574 0.000 0.760 133 E CB 1.100 30.547 29.700 -0.421 0.000 1.227 133 E HN 0.076 nan 8.360 nan 0.000 0.434 134 F N 1.242 121.068 119.950 -0.206 0.000 2.403 134 F HA 0.653 5.149 4.527 -0.051 0.000 0.320 134 F C 0.623 176.370 175.800 -0.089 0.000 1.176 134 F CA 0.104 58.033 58.000 -0.119 0.000 1.206 134 F CB 1.049 40.035 39.000 -0.023 0.000 1.235 134 F HN 0.418 nan 8.300 nan 0.000 0.565 135 A N 1.308 124.139 122.820 0.019 0.000 2.539 135 A HA 0.648 4.937 4.320 -0.050 0.000 0.296 135 A C -1.403 176.147 177.584 -0.056 0.000 1.073 135 A CA -1.011 50.956 52.037 -0.117 0.000 0.700 135 A CB 1.123 19.819 19.000 -0.506 0.000 1.296 135 A HN 0.614 nan 8.150 nan 0.000 0.405 136 N N 0.814 119.516 118.700 0.004 0.000 2.455 136 N HA 0.453 5.163 4.740 -0.050 0.000 0.280 136 N C -0.692 174.875 175.510 0.094 0.000 1.055 136 N CA -0.160 52.912 53.050 0.036 0.000 0.961 136 N CB 0.968 39.487 38.487 0.052 0.000 1.121 136 N HN 0.576 nan 8.380 nan 0.000 0.476 137 I N 1.160 121.796 120.570 0.110 0.000 2.452 137 I HA 0.022 4.162 4.170 -0.050 0.000 0.287 137 I C 1.444 177.689 176.117 0.213 0.000 1.079 137 I CA 0.065 61.503 61.300 0.229 0.000 1.387 137 I CB 0.611 38.775 38.000 0.272 0.000 1.404 137 I HN 0.638 nan 8.210 nan 0.000 0.522 138 T N 2.588 117.290 114.554 0.247 0.000 2.990 138 T HA 0.096 4.416 4.350 -0.050 0.000 0.250 138 T C -0.097 174.757 174.700 0.256 0.000 1.041 138 T CA 0.091 62.312 62.100 0.201 0.000 1.010 138 T CB 0.071 69.032 68.868 0.156 0.000 1.003 138 T HN 0.439 nan 8.240 nan 0.000 0.499 139 Y N 0.838 121.223 120.300 0.141 0.000 2.433 139 Y HA 0.658 5.183 4.550 -0.041 0.000 0.337 139 Y C -1.814 174.134 175.900 0.080 0.000 1.026 139 Y CA -1.597 56.553 58.100 0.083 0.000 1.037 139 Y CB 1.866 40.331 38.460 0.008 0.000 1.245 139 Y HN 0.009 nan 8.280 nan 0.000 0.443 140 M N 5.579 124.753 119.600 -0.709 0.000 2.151 140 M HA 0.533 4.983 4.480 -0.050 0.000 0.290 140 M C -0.508 175.280 176.300 -0.853 0.000 0.965 140 M CA -0.670 54.235 55.300 -0.658 0.000 0.930 140 M CB 2.038 34.498 32.600 -0.233 0.000 1.560 140 M HN 0.907 nan 8.290 nan 0.000 0.438 141 G N 1.046 109.449 108.800 -0.662 0.000 2.566 141 G HA2 0.423 4.353 3.960 -0.050 0.000 0.311 141 G HA3 0.423 4.353 3.960 -0.050 0.000 0.311 141 G C -1.545 173.169 174.900 -0.311 0.000 1.322 141 G CA -0.326 44.615 45.100 -0.265 0.000 0.969 141 G HN 0.608 nan 8.290 nan 0.000 0.490 142 D N 2.035 122.258 120.400 -0.294 0.000 2.453 142 D HA 0.406 5.016 4.640 -0.050 0.000 0.223 142 D C 1.213 177.133 176.300 -0.633 0.000 1.183 142 D CA -0.084 53.704 54.000 -0.353 0.000 0.933 142 D CB 1.108 41.776 40.800 -0.220 0.000 1.038 142 D HN 0.321 nan 8.370 nan 0.000 0.513 143 A N 2.912 125.221 122.820 -0.852 0.000 2.123 143 A HA 0.498 4.788 4.320 -0.050 0.000 0.214 143 A C 1.295 178.562 177.584 -0.527 0.000 1.152 143 A CA 0.683 51.982 52.037 -1.230 0.000 0.728 143 A CB -0.553 17.713 19.000 -1.222 0.000 0.814 143 A HN 0.915 nan 8.150 nan 0.000 0.464 144 G N -1.047 107.574 108.800 -0.298 0.000 2.758 144 G HA2 -0.137 3.793 3.960 -0.050 0.000 0.686 144 G HA3 -0.137 3.793 3.960 -0.050 0.000 0.686 144 G C -0.554 174.316 174.900 -0.050 0.000 1.389 144 G CA -0.280 44.730 45.100 -0.149 0.000 0.845 144 G HN 0.587 nan 8.290 nan 0.000 0.572 145 Q N 0.400 120.170 119.800 -0.051 0.000 2.312 145 Q HA 0.393 4.703 4.340 -0.050 0.000 0.236 145 Q C 0.916 176.920 176.000 0.007 0.000 0.965 145 Q CA -0.139 55.632 55.803 -0.053 0.000 0.894 145 Q CB 0.364 29.047 28.738 -0.091 0.000 1.225 145 Q HN 0.700 nan 8.270 nan 0.000 0.478 146 N N 1.715 120.414 118.700 -0.002 0.000 2.727 146 N HA -0.208 4.502 4.740 -0.050 0.000 0.249 146 N C -1.116 174.446 175.510 0.087 0.000 1.048 146 N CA 0.597 53.665 53.050 0.030 0.000 0.714 146 N CB -1.166 37.320 38.487 -0.002 0.000 0.959 146 N HN 0.538 nan 8.380 nan 0.000 0.544 147 N N 1.339 120.135 118.700 0.159 0.000 2.485 147 N HA 0.112 4.821 4.740 -0.050 0.000 0.243 147 N C 0.852 176.402 175.510 0.066 0.000 0.987 147 N CA -0.208 52.890 53.050 0.079 0.000 0.940 147 N CB 0.793 39.248 38.487 -0.054 0.000 1.122 147 N HN 0.005 nan 8.380 nan 0.000 0.509 148 E N 1.928 122.180 120.200 0.087 0.000 2.347 148 E HA -0.076 4.244 4.350 -0.050 0.000 0.196 148 E C 0.152 176.805 176.600 0.088 0.000 1.008 148 E CA 0.660 57.113 56.400 0.089 0.000 0.852 148 E CB 0.274 30.021 29.700 0.078 0.000 0.783 148 E HN 0.600 nan 8.360 nan 0.000 0.505 149 D N 0.058 120.525 120.400 0.112 0.000 2.317 149 D HA -0.056 4.554 4.640 -0.050 0.000 0.211 149 D C 1.891 178.329 176.300 0.230 0.000 0.966 149 D CA 0.178 54.288 54.000 0.185 0.000 0.876 149 D CB 0.220 41.197 40.800 0.296 0.000 0.927 149 D HN -0.037 nan 8.370 nan 0.000 0.519 150 V N 0.834 120.746 119.914 -0.003 0.000 2.223 150 V HA -0.152 3.938 4.120 -0.050 0.000 0.244 150 V C 1.184 177.248 176.094 -0.050 0.000 1.045 150 V CA 1.010 63.190 62.300 -0.201 0.000 1.000 150 V CB -0.026 31.187 31.823 -1.017 0.000 0.635 150 V HN 0.178 nan 8.190 nan 0.000 0.445 151 I N 1.161 121.711 120.570 -0.034 0.000 2.503 151 I HA 0.274 4.414 4.170 -0.050 0.000 0.277 151 I C 0.404 176.587 176.117 0.111 0.000 1.078 151 I CA 0.441 61.772 61.300 0.051 0.000 1.184 151 I CB 0.641 38.734 38.000 0.154 0.000 1.353 151 I HN 0.373 nan 8.210 nan 0.000 0.490 152 S N 3.282 118.975 115.700 -0.011 0.000 2.900 152 S HA 0.342 4.781 4.470 -0.050 0.000 0.253 152 S C 0.038 174.510 174.600 -0.214 0.000 1.029 152 S CA -0.491 57.720 58.200 0.019 0.000 1.096 152 S CB 0.328 63.566 63.200 0.065 0.000 1.067 152 S HN 0.712 nan 8.310 nan 0.000 0.610 153 E N 0.039 119.808 120.200 -0.719 0.000 2.401 153 E HA 0.690 5.010 4.350 -0.050 0.000 0.280 153 E C -0.764 174.908 176.600 -1.548 0.000 1.039 153 E CA -1.331 54.535 56.400 -0.890 0.000 0.814 153 E CB 0.800 30.312 29.700 -0.314 0.000 1.275 153 E HN 0.174 nan 8.360 nan 0.000 0.448 154 A N 2.144 124.249 122.820 -1.192 0.000 2.520 154 A HA 0.380 4.670 4.320 -0.050 0.000 0.235 154 A C -1.978 175.306 177.584 -0.501 0.000 1.065 154 A CA -0.703 50.768 52.037 -0.944 0.000 0.764 154 A CB -0.563 18.342 19.000 -0.159 0.000 1.002 154 A HN 0.521 nan 8.150 nan 0.000 0.502 155 P HA 0.330 nan 4.420 nan 0.000 0.272 155 P C -1.156 176.121 177.300 -0.039 0.000 1.223 155 P CA 0.425 63.384 63.100 -0.236 0.000 0.784 155 P CB 0.318 31.858 31.700 -0.267 0.000 0.923 156 Y N -1.464 118.807 120.300 -0.049 0.000 2.602 156 Y HA 0.510 5.025 4.550 -0.058 0.000 0.342 156 Y C 1.721 177.613 175.900 -0.014 0.000 1.029 156 Y CA -1.452 56.627 58.100 -0.035 0.000 1.080 156 Y CB 0.649 39.080 38.460 -0.048 0.000 1.284 156 Y HN 0.265 nan 8.280 nan 0.000 0.485 157 K N 0.131 120.626 120.400 0.159 0.000 2.049 157 K HA -0.252 4.038 4.320 -0.050 0.000 0.219 157 K C 1.263 177.858 176.600 -0.008 0.000 1.056 157 K CA 2.534 58.861 56.287 0.067 0.000 0.946 157 K CB -0.066 32.483 32.500 0.082 0.000 0.723 157 K HN 0.861 nan 8.250 nan 0.000 0.453 158 E N 0.217 120.476 120.200 0.098 0.000 2.502 158 E HA -0.089 4.231 4.350 -0.050 0.000 0.194 158 E C 1.557 178.028 176.600 -0.214 0.000 1.062 158 E CA 0.226 56.639 56.400 0.022 0.000 0.867 158 E CB 0.077 29.881 29.700 0.172 0.000 0.888 158 E HN 0.492 nan 8.360 nan 0.000 0.510 159 M N 1.101 120.295 119.600 -0.677 0.000 2.065 159 M HA -0.118 4.331 4.480 -0.050 0.000 0.259 159 M C -1.010 174.916 176.300 -0.622 0.000 1.069 159 M CA 1.888 56.621 55.300 -0.943 0.000 1.110 159 M CB -0.867 30.973 32.600 -1.266 0.000 1.328 159 M HN -0.081 nan 8.290 nan 0.000 0.405 160 P HA -0.147 nan 4.420 nan 0.000 0.216 160 P C 0.750 177.842 177.300 -0.347 0.000 1.153 160 P CA 1.443 64.225 63.100 -0.531 0.000 0.858 160 P CB -0.368 31.009 31.700 -0.538 0.000 0.789 161 N N -0.583 117.967 118.700 -0.250 0.000 2.058 161 N HA -0.138 4.571 4.740 -0.050 0.000 0.191 161 N C 1.345 176.771 175.510 -0.139 0.000 1.037 161 N CA 1.339 54.300 53.050 -0.148 0.000 0.848 161 N CB -1.103 37.332 38.487 -0.087 0.000 1.021 161 N HN 0.096 nan 8.380 nan 0.000 0.422 162 D N 0.948 121.267 120.400 -0.135 0.000 2.157 162 D HA -0.150 4.460 4.640 -0.050 0.000 0.191 162 D C 2.080 178.297 176.300 -0.138 0.000 1.004 162 D CA 0.821 54.775 54.000 -0.077 0.000 0.854 162 D CB -0.358 40.457 40.800 0.025 0.000 0.936 162 D HN 0.334 nan 8.370 nan 0.000 0.446 163 I N 0.151 120.533 120.570 -0.313 0.000 2.193 163 I HA -0.173 3.967 4.170 -0.050 0.000 0.240 163 I C 2.531 178.382 176.117 -0.443 0.000 1.084 163 I CA 0.813 61.855 61.300 -0.431 0.000 1.365 163 I CB -0.142 37.469 38.000 -0.648 0.000 1.064 163 I HN -0.120 nan 8.210 nan 0.000 0.410 164 R N 0.728 121.006 120.500 -0.371 0.000 2.159 164 R HA -0.127 4.183 4.340 -0.050 0.000 0.237 164 R C 1.446 177.762 176.300 0.027 0.000 1.131 164 R CA 1.135 57.180 56.100 -0.093 0.000 0.982 164 R CB -0.289 29.991 30.300 -0.033 0.000 0.868 164 R HN 0.414 nan 8.270 nan 0.000 0.453 165 N N -0.687 118.001 118.700 -0.020 0.000 2.336 165 N HA 0.023 4.732 4.740 -0.050 0.000 0.189 165 N C 0.566 176.095 175.510 0.032 0.000 1.113 165 N CA 0.902 53.961 53.050 0.015 0.000 0.858 165 N CB 1.170 39.656 38.487 -0.002 0.000 0.970 165 N HN 0.334 nan 8.380 nan 0.000 0.471 166 G N 1.372 110.195 108.800 0.038 0.000 2.212 166 G HA2 -0.284 3.646 3.960 -0.050 0.000 0.255 166 G HA3 -0.284 3.646 3.960 -0.050 0.000 0.255 166 G C 0.365 175.280 174.900 0.026 0.000 1.062 166 G CA 0.074 45.210 45.100 0.060 0.000 0.815 166 G HN 0.355 nan 8.290 nan 0.000 0.497 167 K N -1.289 119.114 120.400 0.006 0.000 2.646 167 K HA 0.381 4.671 4.320 -0.050 0.000 0.206 167 K C 0.690 177.276 176.600 -0.024 0.000 1.069 167 K CA -0.387 55.894 56.287 -0.010 0.000 1.067 167 K CB 0.488 32.986 32.500 -0.004 0.000 0.807 167 K HN 0.433 nan 8.250 nan 0.000 0.482 168 Y N -0.676 119.485 120.300 -0.231 0.000 2.723 168 Y HA 0.301 4.815 4.550 -0.060 0.000 0.272 168 Y C -0.303 175.251 175.900 -0.576 0.000 1.142 168 Y CA -0.299 57.536 58.100 -0.442 0.000 1.217 168 Y CB 0.842 38.918 38.460 -0.640 0.000 1.391 168 Y HN -0.179 nan 8.280 nan 0.000 0.479 169 F N 1.671 121.567 119.950 -0.089 0.000 2.523 169 F HA 0.344 4.856 4.527 -0.025 0.000 0.329 169 F C 0.194 175.891 175.800 -0.172 0.000 1.061 169 F CA -1.356 56.514 58.000 -0.216 0.000 0.967 169 F CB 0.616 39.315 39.000 -0.501 0.000 1.218 169 F HN 0.034 nan 8.300 nan 0.000 0.480 170 D N -0.336 120.111 120.400 0.078 0.000 2.440 170 D HA 0.098 4.708 4.640 -0.050 0.000 0.269 170 D C 0.709 177.024 176.300 0.024 0.000 1.249 170 D CA -0.298 53.725 54.000 0.037 0.000 1.055 170 D CB 0.250 41.080 40.800 0.049 0.000 1.104 170 D HN 0.600 nan 8.370 nan 0.000 0.561 171 Q N -1.185 118.630 119.800 0.024 0.000 2.234 171 Q HA -0.108 4.202 4.340 -0.050 0.000 0.206 171 Q C 0.610 176.615 176.000 0.009 0.000 0.980 171 Q CA 1.078 56.895 55.803 0.023 0.000 0.869 171 Q CB -0.156 28.596 28.738 0.023 0.000 0.912 171 Q HN 0.426 nan 8.270 nan 0.000 0.436 172 N N -0.775 117.907 118.700 -0.030 0.000 2.270 172 N HA -0.013 4.697 4.740 -0.050 0.000 0.198 172 N C -0.677 174.649 175.510 -0.307 0.000 1.117 172 N CA 0.060 53.028 53.050 -0.136 0.000 0.845 172 N CB 0.434 38.856 38.487 -0.107 0.000 0.980 172 N HN 0.205 nan 8.380 nan 0.000 0.486 173 Y N 0.496 120.620 120.300 -0.293 0.000 3.689 173 Y HA -0.326 4.202 4.550 -0.037 0.000 0.221 173 Y C -0.579 175.118 175.900 -0.338 0.000 1.247 173 Y CA 0.368 58.258 58.100 -0.349 0.000 1.671 173 Y CB -2.361 35.828 38.460 -0.451 0.000 1.521 173 Y HN 0.314 nan 8.280 nan 0.000 0.632 174 H N -0.664 118.499 119.070 0.155 0.000 2.573 174 H HA 0.641 5.164 4.556 -0.054 0.000 0.351 174 H C 0.293 175.744 175.328 0.204 0.000 1.163 174 H CA -1.171 54.985 56.048 0.180 0.000 1.205 174 H CB 0.871 30.681 29.762 0.079 0.000 1.605 174 H HN 0.115 nan 8.280 nan 0.000 0.525 175 R N 0.981 121.624 120.500 0.239 0.000 2.694 175 R HA 0.123 4.433 4.340 -0.050 0.000 0.268 175 R C -0.349 175.865 176.300 -0.143 0.000 1.061 175 R CA -0.586 55.427 56.100 -0.145 0.000 1.133 175 R CB 0.532 30.663 30.300 -0.281 0.000 1.020 175 R HN 0.277 nan 8.270 nan 0.000 0.475 176 L N 0.000 121.068 121.223 -0.258 0.000 2.949 176 L HA 0.000 4.310 4.340 -0.050 0.000 0.249 176 L CA 0.000 54.734 54.840 -0.176 0.000 0.813 176 L CB 0.000 41.966 42.059 -0.155 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502