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 3d22_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLcLAXXXXX XXXXEPHIEL AGGNVHLITT KERWDQKLSE ASRDGKIVLA DATA SEQUENCE NFSARWcGPS RQIAPYYIEL SENYPSLMFL VIDVDELSDF SASWEIKATP DATA SEQUENCE TFFFLRDGQQ VDKLVGANKP ELHKKITAIL DSLPPSDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.040 3.960 0.133 0.000 0.244 2 G C 0.000 174.919 174.900 0.031 0.000 0.946 2 G CA 0.000 45.120 45.100 0.033 0.000 0.502 3 L N -3.179 118.058 121.223 0.024 0.000 2.630 3 L HA 0.917 5.336 4.340 0.133 0.000 0.258 3 L C -0.681 176.202 176.870 0.022 0.000 1.072 3 L CA -1.193 53.652 54.840 0.009 0.000 0.885 3 L CB 1.179 43.242 42.059 0.007 0.000 1.502 3 L HN 0.715 nan 8.230 nan 0.000 0.406 4 c N 0.793 119.399 118.600 0.010 0.000 2.417 4 c HA 0.705 5.355 4.570 0.133 0.000 0.324 4 c C 0.319 174.471 174.090 0.103 0.000 1.240 4 c CA -0.833 55.548 56.329 0.088 0.000 1.632 4 c CB 0.900 43.495 42.510 0.141 0.000 2.241 4 c HN 0.778 nan 8.230 nan 0.000 0.499 5 L N 2.869 124.171 121.223 0.132 0.000 2.485 5 L HA 0.324 4.744 4.340 0.133 0.000 0.275 5 L C 0.982 177.976 176.870 0.206 0.000 1.207 5 L CA 0.281 55.194 54.840 0.121 0.000 0.855 5 L CB 0.225 42.337 42.059 0.087 0.000 1.114 5 L HN 0.930 nan 8.230 nan 0.000 0.485 17 P HA 0.129 nan 4.420 nan 0.000 0.272 17 P C -0.758 176.694 177.300 0.254 0.000 1.230 17 P CA -0.112 63.079 63.100 0.152 0.000 0.788 17 P CB 0.518 32.270 31.700 0.086 0.000 0.949 18 H N 1.527 120.613 119.070 0.028 0.000 3.067 18 H HA 0.316 4.954 4.556 0.136 0.000 0.265 18 H C 0.261 175.600 175.328 0.018 0.000 1.234 18 H CA -0.615 55.446 56.048 0.022 0.000 1.452 18 H CB -0.157 29.616 29.762 0.019 0.000 1.527 18 H HN 0.311 nan 8.280 nan 0.000 0.486 19 I N -1.200 119.438 120.570 0.113 0.000 3.074 19 I HA 0.324 4.574 4.170 0.133 0.000 0.310 19 I C -0.433 175.707 176.117 0.039 0.000 1.153 19 I CA -1.198 60.142 61.300 0.068 0.000 0.993 19 I CB 2.062 40.097 38.000 0.059 0.000 1.237 19 I HN 0.211 nan 8.210 nan 0.000 0.443 20 E N 3.155 123.375 120.200 0.033 0.000 2.180 20 E HA 0.317 4.747 4.350 0.133 0.000 0.283 20 E C 0.071 176.691 176.600 0.033 0.000 1.061 20 E CA -0.169 56.244 56.400 0.023 0.000 0.861 20 E CB 1.377 31.087 29.700 0.016 0.000 1.056 20 E HN 0.613 nan 8.360 nan 0.000 0.407 21 L N 1.599 122.838 121.223 0.027 0.000 2.477 21 L HA 0.153 4.573 4.340 0.133 0.000 0.220 21 L C 1.242 178.160 176.870 0.080 0.000 1.106 21 L CA 0.306 55.175 54.840 0.049 0.000 0.851 21 L CB 0.312 42.377 42.059 0.010 0.000 0.994 21 L HN 0.438 nan 8.230 nan 0.000 0.462 22 A N 0.226 123.068 122.820 0.037 0.000 2.812 22 A HA 0.555 4.955 4.320 0.133 0.000 0.294 22 A C 0.706 178.271 177.584 -0.031 0.000 1.014 22 A CA -0.157 51.890 52.037 0.017 0.000 1.024 22 A CB -0.337 18.668 19.000 0.008 0.000 1.162 22 A HN 0.214 nan 8.150 nan 0.000 0.511 23 G N -0.958 107.825 108.800 -0.029 0.000 2.553 23 G HA2 0.544 4.584 3.960 0.133 0.000 0.278 23 G HA3 0.544 4.584 3.960 0.133 0.000 0.278 23 G C 0.987 175.817 174.900 -0.118 0.000 1.349 23 G CA 0.269 45.333 45.100 -0.061 0.000 1.037 23 G HN 1.608 nan 8.290 nan 0.000 0.508 24 G N 0.143 108.865 108.800 -0.130 0.000 2.614 24 G HA2 -0.331 3.709 3.960 0.133 0.000 0.303 24 G HA3 -0.331 3.709 3.960 0.133 0.000 0.303 24 G C 0.836 175.597 174.900 -0.232 0.000 1.270 24 G CA 0.583 45.572 45.100 -0.185 0.000 0.988 24 G HN 0.775 nan 8.290 nan 0.000 0.551 25 N N 0.408 118.921 118.700 -0.311 0.000 2.314 25 N HA 0.217 5.037 4.740 0.133 0.000 0.200 25 N C 0.551 175.791 175.510 -0.449 0.000 1.135 25 N CA 0.430 53.267 53.050 -0.355 0.000 0.835 25 N CB 0.494 38.804 38.487 -0.295 0.000 0.989 25 N HN 0.422 nan 8.380 nan 0.000 0.478 26 V N 2.236 121.940 119.914 -0.350 0.000 2.572 26 V HA 0.005 4.205 4.120 0.133 0.000 0.291 26 V C 0.396 176.330 176.094 -0.265 0.000 1.039 26 V CA -0.205 61.977 62.300 -0.195 0.000 1.055 26 V CB 0.462 32.264 31.823 -0.035 0.000 0.969 26 V HN 0.258 nan 8.190 nan 0.000 0.482 27 H N 4.488 123.588 119.070 0.049 0.000 2.519 27 H HA 0.320 4.954 4.556 0.129 0.000 0.316 27 H C -0.208 175.136 175.328 0.028 0.000 1.065 27 H CA -0.823 55.239 56.048 0.023 0.000 1.264 27 H CB 1.854 31.620 29.762 0.008 0.000 1.413 27 H HN 0.457 nan 8.280 nan 0.000 0.465 28 L N 4.882 126.165 121.223 0.101 0.000 2.367 28 L HA 0.119 4.539 4.340 0.133 0.000 0.275 28 L C -0.513 176.386 176.870 0.048 0.000 1.129 28 L CA -0.041 54.831 54.840 0.054 0.000 0.839 28 L CB 0.142 42.215 42.059 0.023 0.000 1.133 28 L HN 0.461 nan 8.230 nan 0.000 0.453 29 I N 5.520 126.103 120.570 0.021 0.000 2.359 29 I HA 0.259 4.509 4.170 0.133 0.000 0.284 29 I C 0.651 176.753 176.117 -0.025 0.000 1.018 29 I CA -0.077 61.228 61.300 0.008 0.000 1.173 29 I CB 0.607 38.632 38.000 0.042 0.000 1.326 29 I HN 0.793 nan 8.210 nan 0.000 0.462 30 T N 0.031 114.571 114.554 -0.023 0.000 3.275 30 T HA 0.178 4.608 4.350 0.133 0.000 0.298 30 T C 0.412 175.091 174.700 -0.035 0.000 0.988 30 T CA -0.269 61.815 62.100 -0.027 0.000 0.936 30 T CB 0.019 68.879 68.868 -0.013 0.000 1.159 30 T HN 0.531 nan 8.240 nan 0.000 0.519 31 T N -1.229 113.296 114.554 -0.049 0.000 2.893 31 T HA 0.535 4.965 4.350 0.133 0.000 0.291 31 T C 0.737 175.370 174.700 -0.111 0.000 1.028 31 T CA -0.923 61.140 62.100 -0.061 0.000 0.995 31 T CB 2.646 71.492 68.868 -0.037 0.000 1.051 31 T HN -0.056 nan 8.240 nan 0.000 0.470 32 K N 0.760 121.073 120.400 -0.145 0.000 2.103 32 K HA -0.153 4.247 4.320 0.133 0.000 0.207 32 K C 2.299 178.847 176.600 -0.086 0.000 1.048 32 K CA 1.942 58.095 56.287 -0.224 0.000 0.930 32 K CB -0.044 32.350 32.500 -0.176 0.000 0.716 32 K HN 0.904 nan 8.250 nan 0.000 0.444 33 E N 0.980 121.153 120.200 -0.045 0.000 2.110 33 E HA -0.228 4.202 4.350 0.133 0.000 0.193 33 E C 1.932 178.521 176.600 -0.018 0.000 0.988 33 E CA 0.985 57.375 56.400 -0.018 0.000 0.804 33 E CB -0.177 29.513 29.700 -0.017 0.000 0.745 33 E HN 0.213 nan 8.360 nan 0.000 0.458 34 R N 0.035 120.521 120.500 -0.023 0.000 2.096 34 R HA -0.104 4.315 4.340 0.133 0.000 0.235 34 R C 2.164 178.453 176.300 -0.020 0.000 1.127 34 R CA 1.636 57.719 56.100 -0.028 0.000 0.968 34 R CB -0.455 29.832 30.300 -0.021 0.000 0.861 34 R HN 0.484 nan 8.270 nan 0.000 0.440 35 W N 2.196 123.369 121.300 -0.212 0.000 2.333 35 W HA -0.252 4.523 4.660 0.192 0.000 0.316 35 W C 0.880 177.317 176.519 -0.137 0.000 1.215 35 W CA 1.539 58.747 57.345 -0.228 0.000 1.278 35 W CB -0.223 28.976 29.460 -0.434 0.000 1.154 35 W HN 0.105 nan 8.180 nan 0.000 0.486 36 D N -0.120 120.281 120.400 0.001 0.000 2.144 36 D HA -0.239 4.481 4.640 0.133 0.000 0.200 36 D C 2.114 178.341 176.300 -0.122 0.000 0.978 36 D CA 1.562 55.525 54.000 -0.063 0.000 0.833 36 D CB -0.542 40.282 40.800 0.039 0.000 0.961 36 D HN 0.398 nan 8.370 nan 0.000 0.470 37 Q N 0.608 120.348 119.800 -0.101 0.000 2.061 37 Q HA -0.189 4.231 4.340 0.133 0.000 0.204 37 Q C 1.746 177.649 176.000 -0.163 0.000 0.984 37 Q CA 1.260 56.998 55.803 -0.109 0.000 0.846 37 Q CB 0.237 28.922 28.738 -0.088 0.000 0.902 37 Q HN -0.021 nan 8.270 nan 0.000 0.421 38 K N 0.278 120.546 120.400 -0.220 0.000 2.062 38 K HA -0.094 4.306 4.320 0.133 0.000 0.205 38 K C 2.166 178.587 176.600 -0.299 0.000 1.051 38 K CA 0.637 56.760 56.287 -0.273 0.000 0.941 38 K CB -0.463 31.856 32.500 -0.301 0.000 0.719 38 K HN 0.196 nan 8.250 nan 0.000 0.440 39 L N 1.795 122.769 121.223 -0.414 0.000 2.083 39 L HA -0.184 4.236 4.340 0.133 0.000 0.209 39 L C 2.503 179.253 176.870 -0.200 0.000 1.083 39 L CA 1.814 56.429 54.840 -0.375 0.000 0.752 39 L CB -0.944 40.801 42.059 -0.523 0.000 0.899 39 L HN 0.238 nan 8.230 nan 0.000 0.433 40 S N -1.358 114.244 115.700 -0.162 0.000 2.368 40 S HA -0.244 4.305 4.470 0.133 0.000 0.224 40 S C 1.937 176.485 174.600 -0.086 0.000 1.029 40 S CA 1.142 59.285 58.200 -0.096 0.000 0.988 40 S CB -0.601 62.556 63.200 -0.071 0.000 0.838 40 S HN 0.560 nan 8.310 nan 0.000 0.462 41 E N 1.955 122.092 120.200 -0.106 0.000 2.058 41 E HA -0.175 4.255 4.350 0.133 0.000 0.194 41 E C 2.205 178.759 176.600 -0.078 0.000 0.997 41 E CA 1.194 57.540 56.400 -0.090 0.000 0.801 41 E CB -0.557 29.074 29.700 -0.115 0.000 0.746 41 E HN 0.649 nan 8.360 nan 0.000 0.450 42 A N 0.510 123.271 122.820 -0.098 0.000 1.933 42 A HA -0.185 4.214 4.320 0.133 0.000 0.218 42 A C 2.336 179.893 177.584 -0.045 0.000 1.175 42 A CA 1.896 53.891 52.037 -0.070 0.000 0.628 42 A CB -0.791 18.155 19.000 -0.090 0.000 0.814 42 A HN 0.356 nan 8.150 nan 0.000 0.444 43 S N -0.616 115.053 115.700 -0.052 0.000 2.355 43 S HA -0.174 4.375 4.470 0.133 0.000 0.222 43 S C 2.192 176.780 174.600 -0.020 0.000 1.031 43 S CA 1.353 59.535 58.200 -0.029 0.000 0.993 43 S CB -0.340 62.843 63.200 -0.028 0.000 0.859 43 S HN 0.625 nan 8.310 nan 0.000 0.453 44 R N 0.475 120.959 120.500 -0.027 0.000 2.105 44 R HA -0.055 4.365 4.340 0.133 0.000 0.239 44 R C 1.082 177.374 176.300 -0.013 0.000 1.135 44 R CA 1.610 57.698 56.100 -0.019 0.000 0.967 44 R CB -0.342 29.944 30.300 -0.024 0.000 0.861 44 R HN 0.419 nan 8.270 nan 0.000 0.442 45 D N -1.044 119.346 120.400 -0.016 0.000 2.339 45 D HA 0.093 4.813 4.640 0.133 0.000 0.217 45 D C 0.632 176.933 176.300 0.002 0.000 1.050 45 D CA 0.557 54.553 54.000 -0.007 0.000 0.856 45 D CB 0.586 41.381 40.800 -0.009 0.000 0.922 45 D HN 0.352 nan 8.370 nan 0.000 0.518 46 G N 1.605 110.406 108.800 0.001 0.000 2.314 46 G HA2 -0.316 3.724 3.960 0.133 0.000 0.292 46 G HA3 -0.316 3.724 3.960 0.133 0.000 0.292 46 G C 0.040 174.951 174.900 0.018 0.000 1.059 46 G CA 0.122 45.228 45.100 0.010 0.000 0.982 46 G HN 0.260 nan 8.290 nan 0.000 0.505 47 K N -0.701 119.707 120.400 0.014 0.000 2.259 47 K HA 0.628 5.028 4.320 0.133 0.000 0.249 47 K C 0.642 177.258 176.600 0.027 0.000 0.942 47 K CA -1.050 55.252 56.287 0.026 0.000 0.816 47 K CB 1.778 34.290 32.500 0.021 0.000 1.155 47 K HN 0.218 nan 8.250 nan 0.000 0.428 48 I N 2.091 122.690 120.570 0.048 0.000 2.575 48 I HA 0.078 4.328 4.170 0.133 0.000 0.285 48 I C -0.073 176.060 176.117 0.026 0.000 1.085 48 I CA -0.660 60.677 61.300 0.062 0.000 1.403 48 I CB 1.015 39.081 38.000 0.108 0.000 1.409 48 I HN 0.131 nan 8.210 nan 0.000 0.557 49 V N 6.797 126.716 119.914 0.008 0.000 2.472 49 V HA 0.292 4.492 4.120 0.133 0.000 0.290 49 V C -0.270 175.765 176.094 -0.099 0.000 1.037 49 V CA -0.658 61.606 62.300 -0.059 0.000 0.908 49 V CB 1.745 33.504 31.823 -0.106 0.000 0.985 49 V HN 0.357 nan 8.190 nan 0.000 0.454 50 L N 5.301 126.382 121.223 -0.237 0.000 2.298 50 L HA 0.812 5.232 4.340 0.133 0.000 0.284 50 L C 0.137 176.947 176.870 -0.100 0.000 1.013 50 L CA -0.513 54.094 54.840 -0.389 0.000 0.824 50 L CB 0.848 42.415 42.059 -0.821 0.000 1.221 50 L HN 0.719 nan 8.230 nan 0.000 0.418 51 A N 4.801 127.638 122.820 0.029 0.000 2.273 51 A HA 0.452 4.851 4.320 0.133 0.000 0.315 51 A C -0.384 177.219 177.584 0.032 0.000 1.256 51 A CA -0.580 51.510 52.037 0.088 0.000 0.851 51 A CB 0.101 19.249 19.000 0.247 0.000 1.172 51 A HN 0.819 nan 8.150 nan 0.000 0.508 52 N N 2.936 121.534 118.700 -0.170 0.000 2.485 52 N HA 0.420 5.240 4.740 0.133 0.000 0.243 52 N C -1.475 173.753 175.510 -0.469 0.000 0.987 52 N CA -0.354 52.386 53.050 -0.517 0.000 0.940 52 N CB 0.275 38.276 38.487 -0.810 0.000 1.122 52 N HN 0.454 nan 8.380 nan 0.000 0.509 53 F N 2.306 122.039 119.950 -0.362 0.000 2.413 53 F HA 0.261 4.831 4.527 0.071 0.000 0.359 53 F C 0.642 176.244 175.800 -0.329 0.000 1.122 53 F CA -0.133 57.715 58.000 -0.255 0.000 1.160 53 F CB 1.148 40.050 39.000 -0.162 0.000 1.146 53 F HN 0.288 nan 8.300 nan 0.000 0.514 54 S N 1.755 117.348 115.700 -0.178 0.000 2.632 54 S HA 0.895 5.445 4.470 0.133 0.000 0.289 54 S C -0.946 173.501 174.600 -0.254 0.000 1.115 54 S CA -0.792 57.256 58.200 -0.253 0.000 0.889 54 S CB 1.941 64.972 63.200 -0.281 0.000 1.116 54 S HN 0.609 nan 8.310 nan 0.000 0.486 55 A N 1.008 123.577 122.820 -0.419 0.000 2.356 55 A HA 0.559 4.959 4.320 0.133 0.000 0.310 55 A C 0.506 177.727 177.584 -0.605 0.000 1.075 55 A CA -0.634 51.027 52.037 -0.626 0.000 0.746 55 A CB 0.848 19.077 19.000 -1.286 0.000 1.221 55 A HN 0.862 nan 8.150 nan 0.000 0.443 56 R N 1.766 122.056 120.500 -0.351 0.000 2.189 56 R HA -0.103 4.317 4.340 0.133 0.000 0.223 56 R C 1.237 177.482 176.300 -0.093 0.000 1.092 56 R CA 1.990 57.997 56.100 -0.155 0.000 0.989 56 R CB -0.030 30.261 30.300 -0.016 0.000 0.876 56 R HN 0.962 nan 8.270 nan 0.000 0.457 57 W N -0.850 120.461 121.300 0.018 0.000 3.047 57 W HA 0.185 4.909 4.660 0.108 0.000 0.250 57 W C 0.163 176.692 176.519 0.016 0.000 1.314 57 W CA -0.779 56.578 57.345 0.020 0.000 1.540 57 W CB -0.722 28.748 29.460 0.018 0.000 1.127 57 W HN -0.068 nan 8.180 nan 0.000 0.679 58 c N 3.770 122.131 118.600 -0.399 0.000 2.303 58 c HA 0.553 5.202 4.570 0.133 0.000 0.341 58 c C 2.232 176.253 174.090 -0.115 0.000 1.244 58 c CA 0.468 56.609 56.329 -0.313 0.000 1.765 58 c CB -0.053 42.033 42.510 -0.707 0.000 2.379 58 c HN 0.507 nan 8.230 nan 0.000 0.530 59 G N 6.987 115.790 108.800 0.006 0.000 2.553 59 G HA2 -0.180 3.859 3.960 0.133 0.000 0.218 59 G HA3 -0.180 3.859 3.960 0.133 0.000 0.218 59 G C -0.664 174.231 174.900 -0.008 0.000 1.195 59 G CA 1.411 46.520 45.100 0.016 0.000 0.779 59 G HN 0.650 nan 8.290 nan 0.000 0.577 60 P HA -0.061 nan 4.420 nan 0.000 0.216 60 P C 2.270 179.556 177.300 -0.023 0.000 1.150 60 P CA 1.727 64.824 63.100 -0.005 0.000 0.843 60 P CB -0.117 31.581 31.700 -0.005 0.000 0.787 61 S N -0.802 114.841 115.700 -0.096 0.000 2.368 61 S HA -0.151 4.399 4.470 0.133 0.000 0.225 61 S C 1.866 176.432 174.600 -0.057 0.000 1.030 61 S CA 1.182 59.307 58.200 -0.125 0.000 0.999 61 S CB -0.574 62.485 63.200 -0.234 0.000 0.844 61 S HN 0.213 nan 8.310 nan 0.000 0.459 62 R N 0.907 121.380 120.500 -0.044 0.000 2.115 62 R HA -0.062 4.358 4.340 0.133 0.000 0.230 62 R C 2.583 178.904 176.300 0.036 0.000 1.111 62 R CA 1.032 57.132 56.100 0.000 0.000 0.976 62 R CB -0.313 29.990 30.300 0.005 0.000 0.870 62 R HN 0.510 nan 8.270 nan 0.000 0.445 63 Q N 0.912 120.734 119.800 0.037 0.000 2.050 63 Q HA -0.178 4.241 4.340 0.133 0.000 0.202 63 Q C 1.913 177.969 176.000 0.094 0.000 0.980 63 Q CA 1.456 57.292 55.803 0.055 0.000 0.840 63 Q CB -0.006 28.759 28.738 0.045 0.000 0.898 63 Q HN 0.236 nan 8.270 nan 0.000 0.424 64 I N 0.447 121.091 120.570 0.122 0.000 3.059 64 I HA -0.027 4.223 4.170 0.133 0.000 0.270 64 I C 1.843 178.112 176.117 0.254 0.000 1.238 64 I CA 0.789 62.217 61.300 0.212 0.000 1.478 64 I CB -0.146 38.020 38.000 0.276 0.000 1.097 64 I HN 0.263 nan 8.210 nan 0.000 0.455 65 A N 2.247 125.171 122.820 0.174 0.000 1.873 65 A HA -0.147 4.253 4.320 0.133 0.000 0.218 65 A C 0.083 177.792 177.584 0.208 0.000 1.193 65 A CA 2.263 54.410 52.037 0.183 0.000 0.629 65 A CB -2.305 16.756 19.000 0.102 0.000 0.826 65 A HN 0.401 nan 8.150 nan 0.000 0.447 66 P HA -0.173 nan 4.420 nan 0.000 0.218 66 P C 1.473 178.881 177.300 0.180 0.000 1.149 66 P CA 1.389 64.570 63.100 0.135 0.000 0.817 66 P CB -0.232 31.533 31.700 0.108 0.000 0.785 67 Y N -1.014 119.343 120.300 0.094 0.000 2.220 67 Y HA -0.230 4.399 4.550 0.132 0.000 0.291 67 Y C 2.751 178.732 175.900 0.135 0.000 1.129 67 Y CA 0.989 59.139 58.100 0.084 0.000 1.161 67 Y CB -0.638 37.871 38.460 0.082 0.000 0.997 67 Y HN -0.219 nan 8.280 nan 0.000 0.522 68 Y N 0.787 121.116 120.300 0.049 0.000 2.128 68 Y HA -0.315 4.316 4.550 0.135 0.000 0.284 68 Y C 2.073 177.941 175.900 -0.053 0.000 1.154 68 Y CA 1.874 60.005 58.100 0.051 0.000 1.149 68 Y CB -0.642 37.952 38.460 0.224 0.000 0.976 68 Y HN 0.148 nan 8.280 nan 0.000 0.505 69 I N -0.147 120.412 120.570 -0.018 0.000 2.163 69 I HA -0.295 3.955 4.170 0.133 0.000 0.243 69 I C 2.430 178.380 176.117 -0.279 0.000 1.085 69 I CA 1.872 63.069 61.300 -0.170 0.000 1.347 69 I CB -0.425 37.547 38.000 -0.047 0.000 1.044 69 I HN 0.192 nan 8.210 nan 0.000 0.408 70 E N 1.518 121.597 120.200 -0.201 0.000 2.051 70 E HA -0.208 4.222 4.350 0.133 0.000 0.192 70 E C 2.143 178.534 176.600 -0.350 0.000 0.991 70 E CA 1.536 57.804 56.400 -0.221 0.000 0.799 70 E CB -0.398 29.242 29.700 -0.101 0.000 0.748 70 E HN 0.407 nan 8.360 nan 0.000 0.449 71 L N 0.687 121.632 121.223 -0.463 0.000 2.079 71 L HA -0.213 4.207 4.340 0.133 0.000 0.210 71 L C 2.635 179.111 176.870 -0.657 0.000 1.081 71 L CA 1.530 56.142 54.840 -0.380 0.000 0.752 71 L CB -0.709 41.185 42.059 -0.275 0.000 0.896 71 L HN 0.284 nan 8.230 nan 0.000 0.433 72 S N -0.695 114.246 115.700 -1.265 0.000 2.399 72 S HA -0.207 4.343 4.470 0.133 0.000 0.231 72 S C 1.663 175.793 174.600 -0.783 0.000 1.022 72 S CA 1.293 58.425 58.200 -1.779 0.000 0.983 72 S CB -0.272 62.099 63.200 -1.382 0.000 0.803 72 S HN 0.530 nan 8.310 nan 0.000 0.480 73 E N 1.134 121.029 120.200 -0.508 0.000 2.250 73 E HA 0.053 4.483 4.350 0.133 0.000 0.192 73 E C 1.785 178.219 176.600 -0.276 0.000 0.986 73 E CA 0.668 56.877 56.400 -0.317 0.000 0.849 73 E CB -0.219 29.336 29.700 -0.242 0.000 0.797 73 E HN 0.740 nan 8.360 nan 0.000 0.482 74 N N -0.206 118.305 118.700 -0.315 0.000 2.300 74 N HA -0.074 4.746 4.740 0.133 0.000 0.179 74 N C -0.035 175.153 175.510 -0.536 0.000 1.016 74 N CA 0.585 53.387 53.050 -0.412 0.000 0.876 74 N CB 0.226 38.416 38.487 -0.494 0.000 0.979 74 N HN 0.071 nan 8.380 nan 0.000 0.432 75 Y N 0.414 120.648 120.300 -0.110 0.000 2.553 75 Y HA 0.287 4.916 4.550 0.133 0.000 0.369 75 Y C -1.815 174.121 175.900 0.059 0.000 0.964 75 Y CA -2.082 56.041 58.100 0.039 0.000 1.156 75 Y CB 0.967 39.548 38.460 0.202 0.000 1.218 75 Y HN 0.070 nan 8.280 nan 0.000 0.630 76 P HA -0.097 nan 4.420 nan 0.000 0.230 76 P C 1.154 178.530 177.300 0.126 0.000 1.158 76 P CA 1.019 64.154 63.100 0.058 0.000 0.769 76 P CB 0.494 32.189 31.700 -0.007 0.000 0.807 77 S N -0.279 115.517 115.700 0.160 0.000 2.419 77 S HA -0.029 4.521 4.470 0.133 0.000 0.233 77 S C 1.137 175.838 174.600 0.167 0.000 1.016 77 S CA 0.634 58.923 58.200 0.148 0.000 0.974 77 S CB -0.464 62.828 63.200 0.153 0.000 0.786 77 S HN 0.185 nan 8.310 nan 0.000 0.492 78 L N 1.224 122.598 121.223 0.252 0.000 2.343 78 L HA 0.465 4.885 4.340 0.133 0.000 0.275 78 L C -0.070 176.963 176.870 0.272 0.000 1.056 78 L CA -0.355 54.611 54.840 0.209 0.000 0.804 78 L CB 1.303 43.456 42.059 0.157 0.000 1.203 78 L HN 0.223 nan 8.230 nan 0.000 0.440 79 M N 3.037 122.721 119.600 0.141 0.000 2.084 79 M HA 0.367 4.927 4.480 0.133 0.000 0.351 79 M C -1.464 174.932 176.300 0.160 0.000 1.240 79 M CA -0.157 55.249 55.300 0.176 0.000 1.083 79 M CB 0.272 32.898 32.600 0.043 0.000 1.593 79 M HN 0.308 nan 8.290 nan 0.000 0.463 80 F N 6.155 126.126 119.950 0.035 0.000 2.405 80 F HA 0.455 5.060 4.527 0.131 0.000 0.355 80 F C -0.456 175.409 175.800 0.108 0.000 1.121 80 F CA -0.690 57.304 58.000 -0.010 0.000 1.112 80 F CB 0.868 39.704 39.000 -0.273 0.000 1.126 80 F HN 0.434 nan 8.300 nan 0.000 0.481 81 L N 4.387 125.772 121.223 0.270 0.000 2.342 81 L HA 0.738 5.158 4.340 0.133 0.000 0.271 81 L C -0.833 176.171 176.870 0.223 0.000 1.008 81 L CA -1.230 53.737 54.840 0.212 0.000 0.818 81 L CB 2.137 44.246 42.059 0.084 0.000 1.296 81 L HN 0.286 nan 8.230 nan 0.000 0.427 82 V N 3.256 123.246 119.914 0.126 0.000 2.531 82 V HA 0.539 4.738 4.120 0.133 0.000 0.301 82 V C -0.868 175.160 176.094 -0.110 0.000 1.034 82 V CA -0.317 61.977 62.300 -0.009 0.000 0.865 82 V CB 2.052 33.908 31.823 0.055 0.000 0.995 82 V HN 0.525 nan 8.190 nan 0.000 0.424 83 I N 5.902 126.305 120.570 -0.278 0.000 2.362 83 I HA 0.419 4.669 4.170 0.133 0.000 0.289 83 I C -0.205 175.809 176.117 -0.171 0.000 0.994 83 I CA -0.198 60.932 61.300 -0.284 0.000 1.158 83 I CB 1.603 39.211 38.000 -0.654 0.000 1.315 83 I HN 0.519 nan 8.210 nan 0.000 0.451 84 D N 5.800 126.151 120.400 -0.081 0.000 2.352 84 D HA 0.067 4.787 4.640 0.133 0.000 0.245 84 D C 1.242 177.549 176.300 0.012 0.000 1.224 84 D CA -0.144 53.829 54.000 -0.044 0.000 0.879 84 D CB 1.458 42.243 40.800 -0.025 0.000 1.057 84 D HN 0.409 nan 8.370 nan 0.000 0.491 85 V N 1.487 121.420 119.914 0.030 0.000 2.867 85 V HA -0.109 4.091 4.120 0.133 0.000 0.260 85 V C 1.091 177.254 176.094 0.116 0.000 1.099 85 V CA 1.250 63.610 62.300 0.100 0.000 1.122 85 V CB -0.159 31.727 31.823 0.104 0.000 0.708 85 V HN 0.316 nan 8.190 nan 0.000 0.490 86 D N -0.018 120.453 120.400 0.118 0.000 2.348 86 D HA 0.019 4.739 4.640 0.133 0.000 0.211 86 D C 2.068 178.423 176.300 0.092 0.000 0.998 86 D CA 0.607 54.691 54.000 0.141 0.000 0.873 86 D CB 0.303 41.223 40.800 0.201 0.000 0.925 86 D HN 0.566 nan 8.370 nan 0.000 0.524 87 E N -0.024 120.217 120.200 0.069 0.000 2.162 87 E HA 0.131 4.561 4.350 0.133 0.000 0.193 87 E C 0.998 177.630 176.600 0.053 0.000 0.953 87 E CA 0.193 56.622 56.400 0.048 0.000 0.849 87 E CB 0.659 30.374 29.700 0.026 0.000 0.810 87 E HN 0.234 nan 8.360 nan 0.000 0.470 88 L N 2.713 123.980 121.223 0.073 0.000 2.828 88 L HA 0.169 4.589 4.340 0.133 0.000 0.233 88 L C 1.208 178.168 176.870 0.150 0.000 1.250 88 L CA -0.226 54.680 54.840 0.110 0.000 1.125 88 L CB 0.338 42.471 42.059 0.123 0.000 1.432 88 L HN 0.009 nan 8.230 nan 0.000 0.444 89 S N -1.754 114.011 115.700 0.109 0.000 2.387 89 S HA -0.121 4.428 4.470 0.133 0.000 0.226 89 S C 1.263 175.914 174.600 0.084 0.000 1.026 89 S CA 0.631 58.888 58.200 0.095 0.000 0.972 89 S CB 0.049 63.296 63.200 0.079 0.000 0.814 89 S HN 0.480 nan 8.310 nan 0.000 0.477 90 D N 1.095 121.551 120.400 0.093 0.000 2.117 90 D HA -0.041 4.679 4.640 0.133 0.000 0.197 90 D C 1.599 177.971 176.300 0.119 0.000 0.987 90 D CA 0.985 55.037 54.000 0.087 0.000 0.829 90 D CB -0.408 40.443 40.800 0.084 0.000 0.961 90 D HN 0.485 nan 8.370 nan 0.000 0.460 91 F N 1.894 121.846 119.950 0.003 0.000 2.134 91 F HA -0.225 4.306 4.527 0.007 0.000 0.299 91 F C 2.440 178.256 175.800 0.026 0.000 1.097 91 F CA 1.307 59.301 58.000 -0.009 0.000 1.264 91 F CB 0.091 39.032 39.000 -0.098 0.000 1.001 91 F HN -0.172 nan 8.300 nan 0.000 0.479 92 S N 0.526 116.168 115.700 -0.097 0.000 2.383 92 S HA -0.141 4.408 4.470 0.133 0.000 0.227 92 S C 2.247 176.743 174.600 -0.173 0.000 1.026 92 S CA 0.885 58.971 58.200 -0.188 0.000 0.981 92 S CB -0.712 62.505 63.200 0.029 0.000 0.818 92 S HN 0.546 nan 8.310 nan 0.000 0.472 93 A N 1.990 124.764 122.820 -0.077 0.000 1.902 93 A HA -0.125 4.275 4.320 0.133 0.000 0.217 93 A C 2.374 179.903 177.584 -0.092 0.000 1.181 93 A CA 2.026 54.027 52.037 -0.061 0.000 0.623 93 A CB -1.049 17.940 19.000 -0.019 0.000 0.818 93 A HN 0.628 nan 8.150 nan 0.000 0.443 94 S N -2.152 113.490 115.700 -0.098 0.000 2.419 94 S HA -0.191 4.358 4.470 0.133 0.000 0.233 94 S C 1.439 175.893 174.600 -0.244 0.000 1.016 94 S CA 1.192 59.317 58.200 -0.126 0.000 0.974 94 S CB -0.641 62.526 63.200 -0.055 0.000 0.786 94 S HN 0.654 nan 8.310 nan 0.000 0.492 95 W N 2.330 123.320 121.300 -0.517 0.000 3.345 95 W HA 0.364 5.108 4.660 0.141 0.000 0.282 95 W C 0.785 177.060 176.519 -0.408 0.000 1.302 95 W CA 0.083 57.071 57.345 -0.595 0.000 1.724 95 W CB -0.418 28.442 29.460 -1.000 0.000 1.104 95 W HN 0.546 nan 8.180 nan 0.000 0.694 96 E N 0.703 120.816 120.200 -0.145 0.000 2.389 96 E HA -0.230 4.200 4.350 0.133 0.000 0.243 96 E C -0.389 176.173 176.600 -0.064 0.000 1.154 96 E CA -0.065 56.279 56.400 -0.092 0.000 0.723 96 E CB -1.198 28.449 29.700 -0.088 0.000 1.261 96 E HN -0.044 nan 8.360 nan 0.000 0.390 97 I N 1.923 122.424 120.570 -0.115 0.000 2.505 97 I HA 0.014 4.264 4.170 0.133 0.000 0.287 97 I C 1.495 177.582 176.117 -0.049 0.000 1.104 97 I CA 0.672 61.903 61.300 -0.115 0.000 1.387 97 I CB 0.853 38.731 38.000 -0.203 0.000 1.404 97 I HN 0.234 nan 8.210 nan 0.000 0.528 98 K N 4.235 124.616 120.400 -0.031 0.000 2.348 98 K HA 0.399 4.799 4.320 0.133 0.000 0.194 98 K C 0.375 176.978 176.600 0.006 0.000 1.052 98 K CA 0.267 56.550 56.287 -0.008 0.000 1.004 98 K CB 0.772 33.267 32.500 -0.007 0.000 0.873 98 K HN 0.733 nan 8.250 nan 0.000 0.523 99 A N 0.793 123.604 122.820 -0.015 0.000 2.606 99 A HA 0.511 4.911 4.320 0.133 0.000 0.293 99 A C -0.958 176.591 177.584 -0.058 0.000 1.082 99 A CA -0.756 51.273 52.037 -0.014 0.000 0.685 99 A CB 1.374 20.367 19.000 -0.012 0.000 1.284 99 A HN 0.062 nan 8.150 nan 0.000 0.408 100 T N 0.030 114.531 114.554 -0.089 0.000 2.863 100 T HA 0.837 5.267 4.350 0.133 0.000 0.285 100 T C -3.139 171.464 174.700 -0.160 0.000 1.009 100 T CA -2.097 59.902 62.100 -0.168 0.000 0.989 100 T CB 2.000 70.711 68.868 -0.261 0.000 1.004 100 T HN 0.447 nan 8.240 nan 0.000 0.455 101 P HA 0.338 nan 4.420 nan 0.000 0.279 101 P C -0.717 176.376 177.300 -0.346 0.000 1.239 101 P CA -0.228 62.660 63.100 -0.353 0.000 0.789 101 P CB 0.831 32.248 31.700 -0.472 0.000 0.933 102 T N 3.724 118.055 114.554 -0.371 0.000 2.779 102 T HA 0.493 4.923 4.350 0.133 0.000 0.280 102 T C -0.501 173.977 174.700 -0.371 0.000 0.987 102 T CA -0.047 61.886 62.100 -0.278 0.000 0.966 102 T CB 0.037 68.794 68.868 -0.184 0.000 0.933 102 T HN 0.117 nan 8.240 nan 0.000 0.442 103 F N 2.944 122.826 119.950 -0.114 0.000 2.411 103 F HA 0.564 5.180 4.527 0.149 0.000 0.352 103 F C -0.201 175.521 175.800 -0.130 0.000 1.123 103 F CA -1.097 56.847 58.000 -0.095 0.000 1.044 103 F CB 0.772 39.694 39.000 -0.130 0.000 1.135 103 F HN 0.466 nan 8.300 nan 0.000 0.461 104 F N 3.115 123.218 119.950 0.255 0.000 2.436 104 F HA 0.471 5.074 4.527 0.126 0.000 0.340 104 F C -0.477 175.408 175.800 0.141 0.000 1.113 104 F CA -0.804 57.374 58.000 0.297 0.000 1.022 104 F CB 0.966 40.217 39.000 0.418 0.000 1.128 104 F HN 0.214 nan 8.300 nan 0.000 0.466 105 F N 4.486 124.641 119.950 0.342 0.000 2.405 105 F HA 0.511 5.122 4.527 0.139 0.000 0.355 105 F C -0.356 175.588 175.800 0.240 0.000 1.121 105 F CA -0.557 57.569 58.000 0.208 0.000 1.112 105 F CB 0.718 39.782 39.000 0.106 0.000 1.126 105 F HN 0.115 nan 8.300 nan 0.000 0.481 106 L N 4.182 125.595 121.223 0.317 0.000 2.381 106 L HA 0.596 5.015 4.340 0.133 0.000 0.274 106 L C -0.452 176.516 176.870 0.162 0.000 0.988 106 L CA -0.993 54.005 54.840 0.262 0.000 0.824 106 L CB 2.169 44.387 42.059 0.264 0.000 1.263 106 L HN 0.419 nan 8.230 nan 0.000 0.410 107 R N 2.783 123.369 120.500 0.145 0.000 2.295 107 R HA 0.279 4.699 4.340 0.133 0.000 0.324 107 R C -0.309 176.039 176.300 0.080 0.000 0.968 107 R CA -0.123 56.032 56.100 0.091 0.000 0.837 107 R CB 0.499 30.848 30.300 0.081 0.000 1.133 107 R HN 0.648 nan 8.270 nan 0.000 0.450 108 D N 3.934 124.364 120.400 0.049 0.000 2.737 108 D HA -0.217 4.503 4.640 0.133 0.000 0.233 108 D C 0.318 176.668 176.300 0.083 0.000 1.155 108 D CA 1.564 55.590 54.000 0.043 0.000 0.667 108 D CB -0.756 40.067 40.800 0.039 0.000 1.060 108 D HN 1.079 nan 8.370 nan 0.000 0.427 109 G N 0.091 108.960 108.800 0.116 0.000 2.148 109 G HA2 -0.326 3.714 3.960 0.133 0.000 0.254 109 G HA3 -0.326 3.714 3.960 0.133 0.000 0.254 109 G C 0.182 175.238 174.900 0.260 0.000 0.981 109 G CA 1.097 46.341 45.100 0.241 0.000 0.670 109 G HN 0.656 nan 8.290 nan 0.000 0.528 110 Q N -0.458 119.451 119.800 0.182 0.000 2.345 110 Q HA 0.690 5.110 4.340 0.133 0.000 0.268 110 Q C -0.155 175.960 176.000 0.192 0.000 1.054 110 Q CA -0.972 54.917 55.803 0.143 0.000 0.835 110 Q CB 1.164 29.952 28.738 0.082 0.000 1.339 110 Q HN 0.343 nan 8.270 nan 0.000 0.447 111 Q N 1.352 121.272 119.800 0.199 0.000 2.271 111 Q HA 0.182 4.602 4.340 0.133 0.000 0.273 111 Q C 0.102 176.231 176.000 0.214 0.000 1.051 111 Q CA 0.118 56.096 55.803 0.291 0.000 0.901 111 Q CB 0.773 29.708 28.738 0.328 0.000 1.174 111 Q HN 0.792 nan 8.270 nan 0.000 0.385 112 V N 0.104 120.160 119.914 0.236 0.000 3.621 112 V HA 0.380 4.580 4.120 0.133 0.000 0.263 112 V C 0.161 176.318 176.094 0.106 0.000 1.272 112 V CA 0.384 62.772 62.300 0.148 0.000 1.080 112 V CB 0.750 32.645 31.823 0.120 0.000 0.816 112 V HN 0.716 nan 8.190 nan 0.000 0.451 113 D N -0.534 119.982 120.400 0.194 0.000 2.725 113 D HA 0.465 5.184 4.640 0.133 0.000 0.292 113 D C -1.687 174.801 176.300 0.313 0.000 1.288 113 D CA -0.440 53.623 54.000 0.105 0.000 0.784 113 D CB 2.440 43.088 40.800 -0.254 0.000 1.308 113 D HN 0.244 nan 8.370 nan 0.000 0.429 114 K N 0.992 121.522 120.400 0.218 0.000 2.572 114 K HA 0.579 4.979 4.320 0.133 0.000 0.263 114 K C -1.969 174.709 176.600 0.131 0.000 0.932 114 K CA -0.690 55.687 56.287 0.149 0.000 0.838 114 K CB 1.480 33.959 32.500 -0.035 0.000 1.366 114 K HN 0.424 nan 8.250 nan 0.000 0.425 115 L N 4.132 125.453 121.223 0.164 0.000 2.470 115 L HA 0.569 4.989 4.340 0.133 0.000 0.268 115 L C -1.644 175.338 176.870 0.186 0.000 0.964 115 L CA -0.874 54.070 54.840 0.173 0.000 0.839 115 L CB 2.060 44.245 42.059 0.211 0.000 1.276 115 L HN 0.407 nan 8.230 nan 0.000 0.403 116 V N 4.246 124.218 119.914 0.097 0.000 2.409 116 V HA 0.950 5.150 4.120 0.133 0.000 0.291 116 V C 0.408 176.557 176.094 0.092 0.000 1.020 116 V CA 0.211 62.546 62.300 0.059 0.000 0.848 116 V CB 0.843 32.658 31.823 -0.015 0.000 0.990 116 V HN 1.066 nan 8.190 nan 0.000 0.430 117 G N 3.929 112.799 108.800 0.116 0.000 2.515 117 G HA2 0.349 4.389 3.960 0.133 0.000 0.686 117 G HA3 0.349 4.389 3.960 0.133 0.000 0.686 117 G C -0.290 174.727 174.900 0.195 0.000 1.274 117 G CA -0.353 44.813 45.100 0.110 0.000 0.874 117 G HN 1.517 nan 8.290 nan 0.000 0.631 118 A N 0.867 123.771 122.820 0.139 0.000 3.078 118 A HA 0.570 4.969 4.320 0.133 0.000 0.279 118 A C 0.557 178.207 177.584 0.109 0.000 1.594 118 A CA -0.049 52.083 52.037 0.158 0.000 1.301 118 A CB -0.353 18.711 19.000 0.107 0.000 1.162 118 A HN 0.785 nan 8.150 nan 0.000 0.585 119 N N 1.719 120.482 118.700 0.104 0.000 2.558 119 N HA 0.150 4.970 4.740 0.133 0.000 0.242 119 N C 0.610 176.157 175.510 0.062 0.000 0.979 119 N CA -0.268 52.819 53.050 0.061 0.000 0.931 119 N CB 0.792 39.310 38.487 0.052 0.000 1.122 119 N HN 0.505 nan 8.380 nan 0.000 0.508 120 K N 2.405 122.828 120.400 0.038 0.000 2.002 120 K HA -0.093 4.307 4.320 0.133 0.000 0.209 120 K C -0.976 175.703 176.600 0.130 0.000 1.048 120 K CA 1.399 57.710 56.287 0.039 0.000 0.930 120 K CB -0.698 31.573 32.500 -0.382 0.000 0.714 120 K HN 0.401 nan 8.250 nan 0.000 0.438 121 P HA -0.180 nan 4.420 nan 0.000 0.215 121 P C 1.070 178.440 177.300 0.117 0.000 1.153 121 P CA 1.361 64.522 63.100 0.102 0.000 0.853 121 P CB 0.113 31.837 31.700 0.040 0.000 0.788 122 E N -0.799 119.445 120.200 0.073 0.000 2.107 122 E HA -0.122 4.307 4.350 0.133 0.000 0.191 122 E C 1.793 178.427 176.600 0.057 0.000 0.982 122 E CA 0.438 56.865 56.400 0.044 0.000 0.809 122 E CB -1.052 28.663 29.700 0.025 0.000 0.756 122 E HN -0.024 nan 8.360 nan 0.000 0.459 123 L N 0.366 121.636 121.223 0.078 0.000 2.012 123 L HA -0.195 4.225 4.340 0.133 0.000 0.210 123 L C 2.248 179.219 176.870 0.168 0.000 1.073 123 L CA 2.284 57.161 54.840 0.062 0.000 0.748 123 L CB -0.749 41.263 42.059 -0.078 0.000 0.891 123 L HN 0.372 nan 8.230 nan 0.000 0.431 124 H N -0.553 118.587 119.070 0.118 0.000 2.321 124 H HA -0.178 4.458 4.556 0.133 0.000 0.300 124 H C 2.112 177.438 175.328 -0.003 0.000 1.087 124 H CA 1.634 57.737 56.048 0.092 0.000 1.319 124 H CB 0.250 30.155 29.762 0.239 0.000 1.379 124 H HN 0.348 nan 8.280 nan 0.000 0.501 125 K N 0.510 120.907 120.400 -0.005 0.000 2.057 125 K HA -0.138 4.262 4.320 0.133 0.000 0.207 125 K C 2.269 178.785 176.600 -0.140 0.000 1.049 125 K CA 1.363 57.580 56.287 -0.117 0.000 0.931 125 K CB 0.038 32.493 32.500 -0.075 0.000 0.714 125 K HN 0.333 nan 8.250 nan 0.000 0.440 126 K N 0.625 120.941 120.400 -0.140 0.000 2.097 126 K HA -0.066 4.334 4.320 0.133 0.000 0.205 126 K C 2.107 178.477 176.600 -0.382 0.000 1.050 126 K CA 1.014 57.102 56.287 -0.332 0.000 0.938 126 K CB -0.086 32.136 32.500 -0.464 0.000 0.718 126 K HN 0.108 nan 8.250 nan 0.000 0.442 127 I N 1.229 121.712 120.570 -0.145 0.000 2.179 127 I HA -0.296 3.954 4.170 0.133 0.000 0.242 127 I C 2.718 178.702 176.117 -0.221 0.000 1.088 127 I CA 1.732 62.960 61.300 -0.120 0.000 1.357 127 I CB -0.690 37.174 38.000 -0.226 0.000 1.051 127 I HN 0.337 nan 8.210 nan 0.000 0.409 128 T N -0.696 113.725 114.554 -0.223 0.000 2.746 128 T HA -0.113 4.317 4.350 0.133 0.000 0.267 128 T C 1.996 176.639 174.700 -0.095 0.000 1.039 128 T CA 1.025 63.049 62.100 -0.127 0.000 1.142 128 T CB -0.540 68.266 68.868 -0.104 0.000 0.866 128 T HN 0.331 nan 8.240 nan 0.000 0.444 129 A N 1.186 123.926 122.820 -0.134 0.000 1.902 129 A HA 0.105 4.504 4.320 0.133 0.000 0.217 129 A C 2.325 179.841 177.584 -0.113 0.000 1.181 129 A CA 1.451 53.417 52.037 -0.119 0.000 0.623 129 A CB -0.896 18.017 19.000 -0.145 0.000 0.818 129 A HN 0.483 nan 8.150 nan 0.000 0.443 130 I N -0.317 120.157 120.570 -0.160 0.000 2.315 130 I HA -0.156 4.094 4.170 0.133 0.000 0.248 130 I C 2.155 178.252 176.117 -0.033 0.000 1.117 130 I CA 1.053 62.283 61.300 -0.116 0.000 1.404 130 I CB -0.123 37.779 38.000 -0.164 0.000 1.071 130 I HN 0.307 nan 8.210 nan 0.000 0.419 131 L N -0.424 120.789 121.223 -0.016 0.000 2.156 131 L HA -0.154 4.266 4.340 0.133 0.000 0.208 131 L C 2.039 178.924 176.870 0.025 0.000 1.095 131 L CA 1.450 56.309 54.840 0.031 0.000 0.770 131 L CB -0.636 41.467 42.059 0.073 0.000 0.914 131 L HN 0.262 nan 8.230 nan 0.000 0.439 132 D N -0.184 120.219 120.400 0.005 0.000 2.178 132 D HA -0.183 4.537 4.640 0.133 0.000 0.202 132 D C 2.087 178.387 176.300 0.000 0.000 0.974 132 D CA 1.219 55.222 54.000 0.005 0.000 0.841 132 D CB 0.206 41.002 40.800 -0.008 0.000 0.953 132 D HN 0.239 nan 8.370 nan 0.000 0.478 133 S N -0.634 115.060 115.700 -0.009 0.000 2.631 133 S HA 0.124 4.674 4.470 0.133 0.000 0.217 133 S C 0.734 175.336 174.600 0.004 0.000 0.958 133 S CA -0.530 57.666 58.200 -0.008 0.000 0.920 133 S CB -0.585 62.603 63.200 -0.020 0.000 0.776 133 S HN 0.183 nan 8.310 nan 0.000 0.517 134 L N 3.104 124.335 121.223 0.012 0.000 2.485 134 L HA 0.268 4.688 4.340 0.133 0.000 0.275 134 L C -1.824 175.056 176.870 0.016 0.000 1.207 134 L CA -1.691 53.161 54.840 0.019 0.000 0.855 134 L CB 0.039 42.115 42.059 0.029 0.000 1.114 134 L HN 0.152 nan 8.230 nan 0.000 0.485 135 P HA 0.096 nan 4.420 nan 0.000 0.272 135 P C -2.205 175.104 177.300 0.015 0.000 1.230 135 P CA -1.475 61.634 63.100 0.014 0.000 0.788 135 P CB 0.116 31.824 31.700 0.013 0.000 0.949 136 P HA -0.189 nan 4.420 nan 0.000 0.217 136 P C 1.517 178.825 177.300 0.013 0.000 1.148 136 P CA 1.735 64.843 63.100 0.013 0.000 0.828 136 P CB -0.471 31.235 31.700 0.010 0.000 0.783 137 S N -1.495 114.213 115.700 0.013 0.000 2.447 137 S HA -0.095 4.455 4.470 0.133 0.000 0.233 137 S C 1.478 176.087 174.600 0.015 0.000 1.006 137 S CA 1.030 59.238 58.200 0.012 0.000 0.957 137 S CB -0.691 62.515 63.200 0.011 0.000 0.773 137 S HN 0.065 nan 8.310 nan 0.000 0.507 138 D N 0.766 121.176 120.400 0.018 0.000 2.407 138 D HA 0.272 4.992 4.640 0.133 0.000 0.208 138 D C 0.498 176.814 176.300 0.027 0.000 1.083 138 D CA 0.172 54.185 54.000 0.022 0.000 0.844 138 D CB 0.326 41.140 40.800 0.024 0.000 0.967 138 D HN 0.471 nan 8.370 nan 0.000 0.506 139 K N 0.000 120.415 120.400 0.025 0.000 2.780 139 K HA 0.000 4.400 4.320 0.133 0.000 0.191 139 K CA 0.000 56.305 56.287 0.030 0.000 0.838 139 K CB 0.000 32.516 32.500 0.027 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543