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 2efd_1_B DATA FIRST_RESID 8 DATA SEQUENCE SINAKLVLLG DVGAGKSSLV LRFVXXXXXX XXXXXXXAAF FSQTLAVNDA DATA SEQUENCE TVKFEIWDTA GQERYHSLAP MYYRGAAAAI IVFDVTNQAS FERAKKWVQE DATA SEQUENCE LQAQGNPNMV MALAGNKSDL LDARKVTAED AQTYAQENGL FFMETSAKTA DATA SEQUENCE TNVKEIFYEI ARRLP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.577 174.600 -0.038 0.000 1.055 8 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 8 S CB 0.000 63.179 63.200 -0.036 0.000 0.593 9 I N 3.042 123.578 120.570 -0.057 0.000 2.590 9 I HA 0.441 4.611 4.170 0.000 0.000 0.283 9 I C -1.496 174.572 176.117 -0.081 0.000 1.154 9 I CA -0.849 60.411 61.300 -0.066 0.000 1.067 9 I CB 1.656 39.604 38.000 -0.087 0.000 1.243 9 I HN 0.082 nan 8.210 nan 0.000 0.451 10 N N 4.451 123.127 118.700 -0.040 0.000 2.513 10 N HA 0.639 5.379 4.740 0.000 0.000 0.268 10 N C -0.341 175.158 175.510 -0.018 0.000 1.180 10 N CA -0.048 52.992 53.050 -0.017 0.000 0.948 10 N CB 1.818 40.318 38.487 0.022 0.000 1.083 10 N HN 0.807 nan 8.380 nan 0.000 0.455 11 A N 1.703 124.525 122.820 0.003 0.000 2.398 11 A HA 0.387 4.707 4.320 0.000 0.000 0.301 11 A C -0.413 177.288 177.584 0.195 0.000 1.041 11 A CA -0.818 51.254 52.037 0.059 0.000 0.711 11 A CB 1.216 20.190 19.000 -0.043 0.000 1.240 11 A HN 0.542 nan 8.150 nan 0.000 0.420 12 K N 2.893 123.348 120.400 0.093 0.000 2.253 12 K HA 0.610 4.931 4.320 0.000 0.000 0.277 12 K C -1.474 175.121 176.600 -0.009 0.000 1.053 12 K CA -0.285 55.989 56.287 -0.021 0.000 0.892 12 K CB 0.666 33.027 32.500 -0.230 0.000 1.102 12 K HN 0.714 nan 8.250 nan 0.000 0.469 13 L N 4.614 125.833 121.223 -0.008 0.000 2.334 13 L HA 0.494 4.834 4.340 0.000 0.000 0.276 13 L C -1.189 175.647 176.870 -0.057 0.000 1.014 13 L CA -0.944 53.841 54.840 -0.091 0.000 0.815 13 L CB 1.996 43.893 42.059 -0.270 0.000 1.268 13 L HN 0.345 nan 8.230 nan 0.000 0.428 14 V N 4.841 124.712 119.914 -0.071 0.000 2.487 14 V HA 0.406 4.527 4.120 0.000 0.000 0.298 14 V C -0.200 175.844 176.094 -0.083 0.000 1.028 14 V CA -0.686 61.619 62.300 0.008 0.000 0.860 14 V CB 1.653 33.497 31.823 0.034 0.000 0.991 14 V HN 0.526 nan 8.190 nan 0.000 0.427 15 L N 5.727 126.917 121.223 -0.055 0.000 2.305 15 L HA 0.617 4.957 4.340 0.000 0.000 0.281 15 L C -0.493 176.244 176.870 -0.221 0.000 1.085 15 L CA -0.088 54.672 54.840 -0.135 0.000 0.813 15 L CB 0.814 42.826 42.059 -0.079 0.000 1.157 15 L HN 0.414 nan 8.230 nan 0.000 0.436 16 L N 2.467 123.487 121.223 -0.338 0.000 2.371 16 L HA 0.984 5.324 4.340 0.000 0.000 0.262 16 L C 0.161 176.766 176.870 -0.441 0.000 1.006 16 L CA -0.674 53.792 54.840 -0.624 0.000 0.818 16 L CB 2.199 43.594 42.059 -1.107 0.000 1.354 16 L HN 0.795 nan 8.230 nan 0.000 0.415 17 G N 0.786 109.381 108.800 -0.342 0.000 2.359 17 G HA2 0.157 4.117 3.960 0.000 0.000 0.314 17 G HA3 0.157 4.117 3.960 0.000 0.000 0.314 17 G C -1.976 173.069 174.900 0.241 0.000 1.364 17 G CA -0.718 44.447 45.100 0.108 0.000 0.978 17 G HN 0.676 nan 8.290 nan 0.000 0.615 18 D N -1.175 119.386 120.400 0.268 0.000 2.478 18 D HA 0.552 5.192 4.640 0.000 0.000 0.274 18 D C 1.262 177.651 176.300 0.149 0.000 1.234 18 D CA -0.082 54.055 54.000 0.229 0.000 1.069 18 D CB 0.279 41.204 40.800 0.209 0.000 1.113 18 D HN 1.117 nan 8.370 nan 0.000 0.571 19 V N -3.992 116.002 119.914 0.133 0.000 3.051 19 V HA 0.506 4.626 4.120 0.000 0.000 0.306 19 V C 1.524 177.674 176.094 0.093 0.000 1.083 19 V CA -0.077 62.283 62.300 0.099 0.000 1.104 19 V CB 0.083 31.961 31.823 0.093 0.000 1.027 19 V HN 1.097 nan 8.190 nan 0.000 0.483 20 G N 1.813 110.658 108.800 0.074 0.000 2.220 20 G HA2 -0.226 3.734 3.960 0.000 0.000 0.269 20 G HA3 -0.226 3.734 3.960 0.000 0.000 0.269 20 G C 0.994 175.938 174.900 0.074 0.000 0.977 20 G CA 0.899 46.040 45.100 0.069 0.000 0.634 20 G HN 1.914 nan 8.290 nan 0.000 0.539 21 A N -0.035 122.835 122.820 0.083 0.000 2.021 21 A HA 0.511 4.831 4.320 0.000 0.000 0.216 21 A C 2.752 180.351 177.584 0.024 0.000 1.163 21 A CA 1.971 54.050 52.037 0.069 0.000 0.676 21 A CB -0.596 18.464 19.000 0.100 0.000 0.818 21 A HN 2.443 nan 8.150 nan 0.000 0.453 22 G N 0.502 109.321 108.800 0.031 0.000 2.198 22 G HA2 -0.376 3.585 3.960 0.000 0.000 0.260 22 G HA3 -0.376 3.585 3.960 0.000 0.000 0.260 22 G C 0.805 175.709 174.900 0.007 0.000 1.025 22 G CA 0.949 46.060 45.100 0.020 0.000 0.769 22 G HN 0.841 nan 8.290 nan 0.000 0.507 23 K N -0.694 119.707 120.400 0.001 0.000 2.173 23 K HA -0.099 4.221 4.320 0.000 0.000 0.207 23 K C 2.175 178.782 176.600 0.011 0.000 1.046 23 K CA 1.851 58.129 56.287 -0.014 0.000 0.929 23 K CB -0.318 32.164 32.500 -0.030 0.000 0.720 23 K HN 0.261 nan 8.250 nan 0.000 0.453 24 S N 0.764 116.480 115.700 0.028 0.000 2.446 24 S HA -0.050 4.421 4.470 0.000 0.000 0.225 24 S C 2.051 176.680 174.600 0.048 0.000 1.016 24 S CA 0.876 59.108 58.200 0.053 0.000 0.943 24 S CB -0.090 63.145 63.200 0.059 0.000 0.786 24 S HN 0.628 nan 8.310 nan 0.000 0.508 25 S N 1.940 117.659 115.700 0.031 0.000 2.383 25 S HA -0.039 4.431 4.470 0.000 0.000 0.227 25 S C 1.904 176.514 174.600 0.015 0.000 1.026 25 S CA 0.949 59.163 58.200 0.024 0.000 0.981 25 S CB -0.763 62.448 63.200 0.018 0.000 0.818 25 S HN 0.520 nan 8.310 nan 0.000 0.472 26 L N 1.066 122.294 121.223 0.009 0.000 1.971 26 L HA -0.039 4.301 4.340 0.000 0.000 0.215 26 L C 2.530 179.414 176.870 0.022 0.000 1.072 26 L CA 2.018 56.861 54.840 0.003 0.000 0.758 26 L CB -0.669 41.378 42.059 -0.020 0.000 0.889 26 L HN 0.295 nan 8.230 nan 0.000 0.433 27 V N 0.079 120.010 119.914 0.029 0.000 2.970 27 V HA -0.177 3.943 4.120 0.000 0.000 0.260 27 V C 2.388 178.454 176.094 -0.047 0.000 1.100 27 V CA 0.818 63.133 62.300 0.025 0.000 1.122 27 V CB -0.210 31.642 31.823 0.048 0.000 0.721 27 V HN 0.417 nan 8.190 nan 0.000 0.483 28 L N 0.002 121.204 121.223 -0.036 0.000 2.127 28 L HA -0.149 4.191 4.340 0.000 0.000 0.211 28 L C 2.590 179.411 176.870 -0.082 0.000 1.089 28 L CA 1.810 56.606 54.840 -0.073 0.000 0.757 28 L CB -1.086 40.969 42.059 -0.007 0.000 0.899 28 L HN 0.349 nan 8.230 nan 0.000 0.434 29 R N -0.494 119.990 120.500 -0.026 0.000 2.148 29 R HA -0.155 4.185 4.340 0.000 0.000 0.223 29 R C 1.969 178.263 176.300 -0.009 0.000 1.088 29 R CA 0.925 57.018 56.100 -0.011 0.000 0.985 29 R CB -0.926 29.387 30.300 0.022 0.000 0.880 29 R HN 0.244 nan 8.270 nan 0.000 0.451 30 F N 0.308 120.127 119.950 -0.218 0.000 2.722 30 F HA -0.006 4.521 4.527 0.000 0.000 0.298 30 F C 0.502 176.083 175.800 -0.365 0.000 1.175 30 F CA -0.023 57.787 58.000 -0.318 0.000 1.462 30 F CB 0.382 39.103 39.000 -0.465 0.000 1.111 30 F HN -0.103 nan 8.300 nan 0.000 0.592 46 A N -0.299 122.503 122.820 -0.030 0.000 2.169 46 A HA 0.544 4.864 4.320 0.000 0.000 0.212 46 A C 0.275 177.915 177.584 0.093 0.000 1.153 46 A CA 1.352 53.406 52.037 0.028 0.000 0.756 46 A CB -0.249 18.744 19.000 -0.012 0.000 0.813 46 A HN 1.762 nan 8.150 nan 0.000 0.471 47 F N -1.438 118.400 119.950 -0.186 0.000 2.569 47 F HA 0.667 5.194 4.527 0.000 0.000 0.312 47 F C -1.906 173.732 175.800 -0.271 0.000 1.109 47 F CA -1.715 56.206 58.000 -0.131 0.000 0.919 47 F CB 1.339 40.226 39.000 -0.188 0.000 1.211 47 F HN -0.074 nan 8.300 nan 0.000 0.446 48 F N 3.389 122.922 119.950 -0.696 0.000 2.557 48 F HA 0.430 4.957 4.527 0.000 0.000 0.316 48 F C 0.055 175.499 175.800 -0.594 0.000 1.141 48 F CA -0.610 57.100 58.000 -0.483 0.000 0.922 48 F CB 2.262 41.181 39.000 -0.136 0.000 1.194 48 F HN 0.371 nan 8.300 nan 0.000 0.443 49 S N 2.199 117.787 115.700 -0.186 0.000 2.584 49 S HA 0.557 5.027 4.470 0.000 0.000 0.273 49 S C -0.779 173.887 174.600 0.111 0.000 1.311 49 S CA -0.232 57.965 58.200 -0.004 0.000 1.034 49 S CB 1.071 64.329 63.200 0.096 0.000 0.939 49 S HN 0.583 nan 8.310 nan 0.000 0.513 50 Q N 1.586 121.475 119.800 0.148 0.000 2.487 50 Q HA 0.237 4.577 4.340 0.000 0.000 0.234 50 Q C -1.462 174.608 176.000 0.116 0.000 0.828 50 Q CA -0.165 55.705 55.803 0.113 0.000 0.907 50 Q CB 1.258 30.098 28.738 0.169 0.000 1.462 50 Q HN 0.614 nan 8.270 nan 0.000 0.442 51 T N 2.950 117.521 114.554 0.028 0.000 2.752 51 T HA 0.484 4.834 4.350 0.000 0.000 0.295 51 T C -0.593 174.079 174.700 -0.047 0.000 0.923 51 T CA -0.201 61.889 62.100 -0.018 0.000 1.112 51 T CB 0.196 69.053 68.868 -0.017 0.000 0.884 51 T HN 0.341 nan 8.240 nan 0.000 0.525 52 L N 3.259 124.424 121.223 -0.096 0.000 2.362 52 L HA 0.734 5.074 4.340 0.000 0.000 0.275 52 L C -0.561 176.226 176.870 -0.140 0.000 0.998 52 L CA -0.586 54.176 54.840 -0.131 0.000 0.820 52 L CB 1.563 43.526 42.059 -0.160 0.000 1.270 52 L HN 0.760 nan 8.230 nan 0.000 0.415 53 A N 4.605 127.395 122.820 -0.050 0.000 2.318 53 A HA 0.768 5.088 4.320 0.000 0.000 0.317 53 A C -1.123 176.525 177.584 0.106 0.000 1.159 53 A CA -0.405 51.635 52.037 0.005 0.000 0.799 53 A CB 1.305 20.316 19.000 0.019 0.000 1.194 53 A HN 0.953 nan 8.150 nan 0.000 0.479 54 V N 1.023 120.986 119.914 0.081 0.000 2.709 54 V HA 0.669 4.789 4.120 0.000 0.000 0.308 54 V C 0.021 176.158 176.094 0.071 0.000 1.062 54 V CA -0.848 61.536 62.300 0.140 0.000 0.901 54 V CB 1.500 33.441 31.823 0.196 0.000 1.003 54 V HN 0.959 nan 8.190 nan 0.000 0.425 55 N N 4.094 122.833 118.700 0.064 0.000 2.669 55 N HA -0.240 4.500 4.740 0.000 0.000 0.266 55 N C 0.988 176.511 175.510 0.023 0.000 1.024 55 N CA 1.717 54.788 53.050 0.036 0.000 0.766 55 N CB -0.758 37.749 38.487 0.034 0.000 0.898 55 N HN 1.518 nan 8.380 nan 0.000 0.548 56 D N -2.962 117.451 120.400 0.020 0.000 2.601 56 D HA -0.329 4.311 4.640 0.000 0.000 0.180 56 D C 0.073 176.375 176.300 0.003 0.000 1.213 56 D CA 1.848 55.855 54.000 0.011 0.000 1.112 56 D CB -1.222 39.583 40.800 0.007 0.000 1.132 56 D HN 0.700 nan 8.370 nan 0.000 0.418 57 A N 0.479 123.300 122.820 0.002 0.000 2.401 57 A HA 0.538 4.858 4.320 0.000 0.000 0.259 57 A C 0.257 177.827 177.584 -0.024 0.000 1.103 57 A CA 0.730 52.760 52.037 -0.012 0.000 0.789 57 A CB 0.971 19.963 19.000 -0.013 0.000 1.035 57 A HN 0.284 nan 8.150 nan 0.000 0.491 58 T N 1.720 116.248 114.554 -0.042 0.000 2.807 58 T HA 0.483 4.833 4.350 0.000 0.000 0.279 58 T C -0.924 173.707 174.700 -0.115 0.000 0.993 58 T CA -0.300 61.761 62.100 -0.065 0.000 0.970 58 T CB 1.371 70.211 68.868 -0.045 0.000 0.950 58 T HN 0.625 nan 8.240 nan 0.000 0.441 59 V N 4.353 124.154 119.914 -0.189 0.000 2.407 59 V HA 0.478 4.598 4.120 0.000 0.000 0.291 59 V C -0.205 175.678 176.094 -0.351 0.000 1.018 59 V CA -0.859 61.249 62.300 -0.320 0.000 0.842 59 V CB 1.381 32.902 31.823 -0.505 0.000 0.996 59 V HN 0.768 nan 8.190 nan 0.000 0.426 60 K N 5.229 125.494 120.400 -0.225 0.000 2.276 60 K HA 0.379 4.699 4.320 0.000 0.000 0.283 60 K C -1.251 175.280 176.600 -0.115 0.000 1.044 60 K CA -0.322 55.896 56.287 -0.115 0.000 0.944 60 K CB 0.544 33.037 32.500 -0.013 0.000 1.012 60 K HN 0.498 nan 8.250 nan 0.000 0.472 61 F N 2.832 122.816 119.950 0.057 0.000 2.404 61 F HA 0.205 4.732 4.527 0.000 0.000 0.354 61 F C 0.063 175.908 175.800 0.075 0.000 1.122 61 F CA -0.882 57.166 58.000 0.080 0.000 1.080 61 F CB 1.602 40.679 39.000 0.129 0.000 1.131 61 F HN 0.525 nan 8.300 nan 0.000 0.471 62 E N 3.889 124.303 120.200 0.357 0.000 1.993 62 E HA 0.417 4.767 4.350 0.000 0.000 0.271 62 E C -1.050 175.703 176.600 0.256 0.000 1.008 62 E CA -0.149 56.426 56.400 0.291 0.000 0.814 62 E CB 0.282 30.203 29.700 0.368 0.000 1.098 62 E HN 0.355 nan 8.360 nan 0.000 0.407 63 I N 3.830 124.474 120.570 0.123 0.000 2.336 63 I HA 0.313 4.483 4.170 0.000 0.000 0.292 63 I C -0.774 175.597 176.117 0.424 0.000 0.991 63 I CA -0.382 61.030 61.300 0.186 0.000 1.227 63 I CB 0.682 38.750 38.000 0.114 0.000 1.366 63 I HN 0.409 nan 8.210 nan 0.000 0.466 64 W N 5.223 126.597 121.300 0.122 0.000 2.361 64 W HA 0.357 5.017 4.660 0.000 0.000 0.314 64 W C -0.062 176.514 176.519 0.095 0.000 1.041 64 W CA -0.873 56.598 57.345 0.209 0.000 1.241 64 W CB 0.964 30.573 29.460 0.249 0.000 1.279 64 W HN 0.320 nan 8.180 nan 0.000 0.436 65 D N 1.777 122.309 120.400 0.219 0.000 2.255 65 D HA 0.364 5.004 4.640 0.000 0.000 0.249 65 D C 0.026 176.280 176.300 -0.076 0.000 1.078 65 D CA 0.293 54.332 54.000 0.064 0.000 0.896 65 D CB 1.296 42.126 40.800 0.049 0.000 1.194 65 D HN 0.287 nan 8.370 nan 0.000 0.429 66 T N -0.500 113.963 114.554 -0.152 0.000 2.912 66 T HA 0.739 5.089 4.350 0.000 0.000 0.288 66 T C -0.094 174.486 174.700 -0.200 0.000 1.030 66 T CA -1.077 60.828 62.100 -0.325 0.000 1.020 66 T CB 1.560 70.226 68.868 -0.337 0.000 1.056 66 T HN 0.356 nan 8.240 nan 0.000 0.480 67 A N 0.903 123.583 122.820 -0.233 0.000 2.454 67 A HA 0.578 4.898 4.320 0.000 0.000 0.260 67 A C 1.428 179.059 177.584 0.078 0.000 1.106 67 A CA -0.181 51.797 52.037 -0.099 0.000 0.780 67 A CB -0.325 18.525 19.000 -0.249 0.000 1.044 67 A HN 1.195 nan 8.150 nan 0.000 0.498 68 G N 1.537 110.414 108.800 0.129 0.000 2.777 68 G HA2 0.184 4.144 3.960 0.000 0.000 0.211 68 G HA3 0.184 4.144 3.960 0.000 0.000 0.211 68 G C 0.503 175.564 174.900 0.268 0.000 1.149 68 G CA 0.017 45.240 45.100 0.205 0.000 0.785 68 G HN 0.753 nan 8.290 nan 0.000 0.536 69 Q N 0.505 120.481 119.800 0.294 0.000 2.311 69 Q HA 0.276 4.616 4.340 0.000 0.000 0.272 69 Q C 1.207 177.331 176.000 0.207 0.000 1.012 69 Q CA -0.092 55.860 55.803 0.249 0.000 0.891 69 Q CB 1.405 30.315 28.738 0.287 0.000 1.201 69 Q HN 0.270 nan 8.270 nan 0.000 0.391 70 E N 3.253 123.515 120.200 0.104 0.000 2.114 70 E HA -0.315 4.036 4.350 0.000 0.000 0.199 70 E C 1.383 177.985 176.600 0.003 0.000 1.008 70 E CA 2.075 58.509 56.400 0.057 0.000 0.810 70 E CB 0.032 29.722 29.700 -0.017 0.000 0.739 70 E HN 0.652 nan 8.360 nan 0.000 0.456 71 R N -0.902 119.499 120.500 -0.165 0.000 2.397 71 R HA -0.151 4.189 4.340 0.000 0.000 0.213 71 R C 0.820 176.876 176.300 -0.405 0.000 1.102 71 R CA 1.519 57.420 56.100 -0.332 0.000 1.040 71 R CB -0.480 29.527 30.300 -0.489 0.000 0.844 71 R HN 0.346 nan 8.270 nan 0.000 0.478 72 Y N -1.594 118.779 120.300 0.121 0.000 2.500 72 Y HA 0.141 4.691 4.550 0.000 0.000 0.246 72 Y C 1.647 177.650 175.900 0.171 0.000 1.146 72 Y CA -0.346 57.830 58.100 0.125 0.000 1.230 72 Y CB 0.086 38.605 38.460 0.098 0.000 1.214 72 Y HN 0.180 nan 8.280 nan 0.000 0.526 73 H N 1.179 120.370 119.070 0.203 0.000 2.400 73 H HA -0.235 4.321 4.556 0.000 0.000 0.295 73 H C 2.209 177.674 175.328 0.228 0.000 1.118 73 H CA 2.163 58.332 56.048 0.201 0.000 1.256 73 H CB 0.118 29.890 29.762 0.017 0.000 1.365 73 H HN 0.251 nan 8.280 nan 0.000 0.502 74 S N -0.788 114.998 115.700 0.142 0.000 2.593 74 S HA 0.065 4.535 4.470 0.000 0.000 0.217 74 S C 1.861 176.515 174.600 0.091 0.000 0.966 74 S CA 0.143 58.394 58.200 0.084 0.000 0.914 74 S CB -0.164 63.112 63.200 0.127 0.000 0.776 74 S HN 0.465 nan 8.310 nan 0.000 0.523 75 L N 0.713 122.028 121.223 0.154 0.000 2.313 75 L HA 0.156 4.496 4.340 0.000 0.000 0.214 75 L C 3.063 180.053 176.870 0.199 0.000 1.119 75 L CA 0.735 55.688 54.840 0.188 0.000 0.809 75 L CB -0.903 41.320 42.059 0.273 0.000 0.933 75 L HN 0.462 nan 8.230 nan 0.000 0.449 76 A N 1.495 124.407 122.820 0.153 0.000 1.915 76 A HA -0.193 4.127 4.320 0.000 0.000 0.220 76 A C -0.165 177.262 177.584 -0.261 0.000 1.198 76 A CA 2.091 54.215 52.037 0.145 0.000 0.647 76 A CB -1.872 17.371 19.000 0.404 0.000 0.825 76 A HN 0.302 nan 8.150 nan 0.000 0.456 77 P HA -0.066 nan 4.420 nan 0.000 0.226 77 P C 1.376 178.365 177.300 -0.519 0.000 1.153 77 P CA 1.034 63.504 63.100 -1.051 0.000 0.777 77 P CB -0.162 31.314 31.700 -0.373 0.000 0.794 78 M N -3.018 116.455 119.600 -0.212 0.000 2.394 78 M HA -0.108 4.372 4.480 0.000 0.000 0.264 78 M C 1.378 177.575 176.300 -0.171 0.000 1.073 78 M CA 1.595 56.793 55.300 -0.169 0.000 1.111 78 M CB -0.431 32.066 32.600 -0.172 0.000 1.401 78 M HN -0.010 nan 8.290 nan 0.000 0.448 79 Y N -1.375 118.906 120.300 -0.031 0.000 2.266 79 Y HA -0.137 4.413 4.550 0.000 0.000 0.294 79 Y C 2.004 177.983 175.900 0.132 0.000 1.127 79 Y CA 0.888 59.140 58.100 0.253 0.000 1.140 79 Y CB -0.433 38.179 38.460 0.254 0.000 1.071 79 Y HN 0.270 nan 8.280 nan 0.000 0.525 80 Y N -0.079 120.349 120.300 0.214 0.000 2.502 80 Y HA 0.279 4.829 4.550 0.000 0.000 0.295 80 Y C 0.668 176.559 175.900 -0.016 0.000 1.193 80 Y CA -1.064 57.059 58.100 0.037 0.000 1.295 80 Y CB -0.864 37.608 38.460 0.020 0.000 1.059 80 Y HN -0.200 nan 8.280 nan 0.000 0.514 81 R N 1.876 122.374 120.500 -0.003 0.000 2.480 81 R HA 0.184 4.524 4.340 0.000 0.000 0.303 81 R C 1.013 177.294 176.300 -0.032 0.000 0.985 81 R CA 1.089 57.192 56.100 0.005 0.000 1.051 81 R CB -0.351 29.925 30.300 -0.040 0.000 0.935 81 R HN 0.828 nan 8.270 nan 0.000 0.410 82 G N 2.550 111.349 108.800 -0.001 0.000 2.272 82 G HA2 -0.294 3.666 3.960 0.000 0.000 0.280 82 G HA3 -0.294 3.666 3.960 0.000 0.000 0.280 82 G C -0.063 174.786 174.900 -0.085 0.000 1.067 82 G CA 0.162 45.237 45.100 -0.041 0.000 0.902 82 G HN 0.841 nan 8.290 nan 0.000 0.500 83 A N -0.415 122.377 122.820 -0.046 0.000 2.366 83 A HA 0.860 5.180 4.320 0.000 0.000 0.272 83 A C 1.446 179.004 177.584 -0.042 0.000 1.135 83 A CA 0.824 52.816 52.037 -0.075 0.000 0.804 83 A CB 0.901 19.884 19.000 -0.028 0.000 1.064 83 A HN 1.759 nan 8.150 nan 0.000 0.499 84 A N 2.299 125.099 122.820 -0.034 0.000 1.929 84 A HA 0.485 4.805 4.320 0.000 0.000 0.216 84 A C 1.206 178.800 177.584 0.017 0.000 1.176 84 A CA 1.729 53.773 52.037 0.011 0.000 0.628 84 A CB -0.242 18.791 19.000 0.054 0.000 0.816 84 A HN 2.133 nan 8.150 nan 0.000 0.444 85 A N -2.527 120.290 122.820 -0.004 0.000 2.602 85 A HA 0.776 5.096 4.320 0.000 0.000 0.290 85 A C -0.777 176.742 177.584 -0.107 0.000 1.114 85 A CA -0.016 51.995 52.037 -0.043 0.000 0.683 85 A CB 0.524 19.517 19.000 -0.012 0.000 1.281 85 A HN 1.667 nan 8.150 nan 0.000 0.416 86 A N 0.030 122.758 122.820 -0.152 0.000 2.549 86 A HA 0.767 5.087 4.320 0.000 0.000 0.297 86 A C -1.334 176.102 177.584 -0.247 0.000 1.061 86 A CA -0.295 51.628 52.037 -0.191 0.000 0.690 86 A CB 0.926 19.813 19.000 -0.188 0.000 1.287 86 A HN 0.844 nan 8.150 nan 0.000 0.402 87 I N 1.953 122.359 120.570 -0.272 0.000 2.406 87 I HA 0.363 4.533 4.170 0.000 0.000 0.290 87 I C -1.213 174.761 176.117 -0.237 0.000 0.999 87 I CA -0.525 60.598 61.300 -0.295 0.000 1.124 87 I CB 1.785 39.560 38.000 -0.374 0.000 1.289 87 I HN 0.471 nan 8.210 nan 0.000 0.441 88 I N 7.520 127.980 120.570 -0.182 0.000 2.330 88 I HA 0.254 4.424 4.170 0.000 0.000 0.286 88 I C -0.018 176.095 176.117 -0.006 0.000 1.025 88 I CA -0.331 60.905 61.300 -0.107 0.000 1.197 88 I CB 1.191 39.177 38.000 -0.024 0.000 1.358 88 I HN 0.147 nan 8.210 nan 0.000 0.467 89 V N 6.969 126.869 119.914 -0.024 0.000 2.644 89 V HA 0.556 4.677 4.120 0.000 0.000 0.295 89 V C -0.051 176.140 176.094 0.162 0.000 1.053 89 V CA -0.462 61.830 62.300 -0.015 0.000 0.987 89 V CB 1.133 32.915 31.823 -0.069 0.000 1.006 89 V HN 0.608 nan 8.190 nan 0.000 0.472 90 F N 0.379 120.376 119.950 0.077 0.000 2.706 90 F HA 0.800 5.327 4.527 0.000 0.000 0.328 90 F C -0.950 174.921 175.800 0.119 0.000 1.123 90 F CA -1.488 56.578 58.000 0.110 0.000 0.978 90 F CB 1.480 40.555 39.000 0.125 0.000 1.404 90 F HN 0.375 nan 8.300 nan 0.000 0.497 91 D N 0.516 121.142 120.400 0.377 0.000 2.303 91 D HA 0.386 5.026 4.640 0.000 0.000 0.236 91 D C 0.773 177.289 176.300 0.360 0.000 1.068 91 D CA -0.511 53.619 54.000 0.217 0.000 0.830 91 D CB 2.045 42.950 40.800 0.174 0.000 1.109 91 D HN 0.654 nan 8.370 nan 0.000 0.496 92 V N 1.483 121.525 119.914 0.212 0.000 2.719 92 V HA -0.044 4.076 4.120 0.000 0.000 0.252 92 V C 1.599 177.803 176.094 0.183 0.000 1.065 92 V CA 1.814 64.285 62.300 0.285 0.000 1.086 92 V CB -0.975 30.966 31.823 0.197 0.000 0.700 92 V HN 0.691 nan 8.190 nan 0.000 0.467 93 T N -2.968 111.663 114.554 0.127 0.000 3.129 93 T HA 0.160 4.510 4.350 0.000 0.000 0.251 93 T C 0.847 175.592 174.700 0.075 0.000 1.117 93 T CA 0.559 62.709 62.100 0.082 0.000 1.034 93 T CB -0.572 68.333 68.868 0.060 0.000 0.968 93 T HN 0.594 nan 8.240 nan 0.000 0.526 94 N N 1.186 119.948 118.700 0.105 0.000 2.646 94 N HA 0.113 4.853 4.740 0.000 0.000 0.296 94 N C 0.388 175.954 175.510 0.093 0.000 1.886 94 N CA -0.069 53.031 53.050 0.084 0.000 0.855 94 N CB 1.164 39.699 38.487 0.081 0.000 1.336 94 N HN 0.161 nan 8.380 nan 0.000 0.496 95 Q N 1.433 121.274 119.800 0.068 0.000 2.460 95 Q HA -0.375 3.965 4.340 0.000 0.000 0.222 95 Q C 1.402 177.423 176.000 0.036 0.000 2.195 95 Q CA 2.971 58.778 55.803 0.006 0.000 0.927 95 Q CB -0.985 27.720 28.738 -0.055 0.000 0.821 95 Q HN 0.579 nan 8.270 nan 0.000 0.528 96 A N -0.873 121.974 122.820 0.045 0.000 2.067 96 A HA -0.044 4.276 4.320 0.000 0.000 0.219 96 A C 2.076 179.698 177.584 0.064 0.000 1.158 96 A CA 1.929 53.988 52.037 0.036 0.000 0.661 96 A CB -0.687 18.326 19.000 0.021 0.000 0.801 96 A HN 0.807 nan 8.150 nan 0.000 0.452 97 S N -1.321 114.454 115.700 0.124 0.000 2.436 97 S HA -0.087 4.383 4.470 0.000 0.000 0.228 97 S C 1.765 176.454 174.600 0.148 0.000 1.014 97 S CA 0.918 59.222 58.200 0.175 0.000 0.950 97 S CB -0.753 62.597 63.200 0.250 0.000 0.784 97 S HN 0.560 nan 8.310 nan 0.000 0.504 98 F N 2.940 122.786 119.950 -0.174 0.000 2.134 98 F HA -0.072 4.455 4.527 0.000 0.000 0.299 98 F C 2.401 177.924 175.800 -0.462 0.000 1.097 98 F CA 1.772 59.349 58.000 -0.705 0.000 1.264 98 F CB -0.106 38.430 39.000 -0.774 0.000 1.001 98 F HN 0.117 nan 8.300 nan 0.000 0.479 99 E N 0.397 120.606 120.200 0.014 0.000 2.072 99 E HA -0.157 4.193 4.350 0.000 0.000 0.191 99 E C 2.327 178.838 176.600 -0.148 0.000 0.985 99 E CA 0.692 57.049 56.400 -0.072 0.000 0.801 99 E CB -0.495 29.193 29.700 -0.019 0.000 0.750 99 E HN 0.424 nan 8.360 nan 0.000 0.452 100 R N 0.569 121.019 120.500 -0.084 0.000 2.127 100 R HA -0.049 4.291 4.340 0.000 0.000 0.238 100 R C 2.183 178.477 176.300 -0.010 0.000 1.134 100 R CA 1.079 57.129 56.100 -0.083 0.000 0.975 100 R CB -0.427 29.883 30.300 0.015 0.000 0.865 100 R HN 0.134 nan 8.270 nan 0.000 0.447 101 A N 1.170 123.993 122.820 0.004 0.000 1.933 101 A HA -0.185 4.135 4.320 0.000 0.000 0.218 101 A C 2.088 179.633 177.584 -0.066 0.000 1.175 101 A CA 1.417 53.487 52.037 0.055 0.000 0.628 101 A CB -0.253 18.675 19.000 -0.120 0.000 0.814 101 A HN 0.220 nan 8.150 nan 0.000 0.444 102 K N -0.011 120.199 120.400 -0.317 0.000 2.032 102 K HA -0.159 4.161 4.320 0.000 0.000 0.209 102 K C 2.025 178.593 176.600 -0.054 0.000 1.048 102 K CA 1.881 57.998 56.287 -0.284 0.000 0.927 102 K CB -0.177 32.055 32.500 -0.446 0.000 0.712 102 K HN 0.473 nan 8.250 nan 0.000 0.441 103 K N -0.565 119.771 120.400 -0.107 0.000 2.147 103 K HA -0.165 4.155 4.320 0.000 0.000 0.205 103 K C 1.908 178.479 176.600 -0.048 0.000 1.049 103 K CA 1.412 57.627 56.287 -0.121 0.000 0.936 103 K CB -0.144 32.202 32.500 -0.257 0.000 0.722 103 K HN 0.266 nan 8.250 nan 0.000 0.446 104 W N 0.930 122.242 121.300 0.020 0.000 2.352 104 W HA -0.233 4.427 4.660 0.000 0.000 0.322 104 W C 2.206 178.714 176.519 -0.019 0.000 1.208 104 W CA 0.488 57.851 57.345 0.030 0.000 1.286 104 W CB -0.573 28.901 29.460 0.023 0.000 1.167 104 W HN -0.229 nan 8.180 nan 0.000 0.469 105 V N 0.506 120.571 119.914 0.251 0.000 2.380 105 V HA -0.390 3.730 4.120 0.000 0.000 0.251 105 V C 2.092 178.235 176.094 0.081 0.000 1.063 105 V CA 2.059 64.431 62.300 0.119 0.000 1.055 105 V CB -1.168 30.725 31.823 0.117 0.000 0.657 105 V HN 0.328 nan 8.190 nan 0.000 0.455 106 Q N -0.469 119.390 119.800 0.098 0.000 2.112 106 Q HA -0.307 4.033 4.340 0.000 0.000 0.206 106 Q C 2.398 178.429 176.000 0.052 0.000 0.987 106 Q CA 2.240 58.080 55.803 0.061 0.000 0.858 106 Q CB -0.168 28.597 28.738 0.044 0.000 0.905 106 Q HN 0.777 nan 8.270 nan 0.000 0.420 107 E N 0.372 120.622 120.200 0.083 0.000 2.107 107 E HA -0.140 4.210 4.350 0.000 0.000 0.191 107 E C 2.027 178.644 176.600 0.028 0.000 0.982 107 E CA 0.357 56.816 56.400 0.097 0.000 0.809 107 E CB 0.056 29.867 29.700 0.186 0.000 0.756 107 E HN 0.273 nan 8.360 nan 0.000 0.459 108 L N 0.612 121.819 121.223 -0.027 0.000 1.994 108 L HA -0.236 4.104 4.340 0.000 0.000 0.208 108 L C 2.727 179.547 176.870 -0.083 0.000 1.071 108 L CA 1.551 56.292 54.840 -0.165 0.000 0.745 108 L CB -0.527 41.429 42.059 -0.173 0.000 0.892 108 L HN 0.242 nan 8.230 nan 0.000 0.431 109 Q N -0.761 119.016 119.800 -0.039 0.000 2.290 109 Q HA -0.277 4.063 4.340 0.000 0.000 0.211 109 Q C 2.004 177.998 176.000 -0.010 0.000 0.991 109 Q CA 1.933 57.721 55.803 -0.025 0.000 0.893 109 Q CB -0.150 28.579 28.738 -0.016 0.000 0.913 109 Q HN 0.615 nan 8.270 nan 0.000 0.428 110 A N -1.011 121.812 122.820 0.004 0.000 2.055 110 A HA 0.013 4.334 4.320 0.000 0.000 0.205 110 A C 1.726 179.335 177.584 0.042 0.000 1.235 110 A CA 0.160 52.211 52.037 0.024 0.000 0.822 110 A CB 0.413 19.434 19.000 0.036 0.000 0.903 110 A HN 0.110 nan 8.150 nan 0.000 0.473 111 Q N -0.176 119.656 119.800 0.052 0.000 2.402 111 Q HA 0.171 4.511 4.340 0.000 0.000 0.231 111 Q C 1.081 177.162 176.000 0.134 0.000 0.888 111 Q CA 0.739 56.617 55.803 0.124 0.000 0.938 111 Q CB -0.183 28.701 28.738 0.244 0.000 1.086 111 Q HN 0.477 nan 8.270 nan 0.000 0.543 112 G N 2.256 111.077 108.800 0.035 0.000 2.537 112 G HA2 0.253 4.214 3.960 0.000 0.000 0.273 112 G HA3 0.253 4.214 3.960 0.000 0.000 0.273 112 G C -0.264 174.653 174.900 0.027 0.000 1.189 112 G CA -0.640 44.481 45.100 0.035 0.000 0.881 112 G HN 0.342 nan 8.290 nan 0.000 0.535 113 N N 1.234 119.952 118.700 0.030 0.000 2.452 113 N HA 0.218 4.958 4.740 0.000 0.000 0.266 113 N C -2.037 173.474 175.510 0.002 0.000 1.209 113 N CA -1.091 51.969 53.050 0.017 0.000 0.929 113 N CB 1.335 39.832 38.487 0.017 0.000 1.063 113 N HN 0.074 nan 8.380 nan 0.000 0.472 114 P HA -0.186 nan 4.420 nan 0.000 0.223 114 P C -0.525 176.771 177.300 -0.007 0.000 1.140 114 P CA 1.064 64.161 63.100 -0.005 0.000 0.783 114 P CB -0.017 31.682 31.700 -0.001 0.000 0.759 115 N N -0.500 118.198 118.700 -0.003 0.000 2.802 115 N HA 0.100 4.840 4.740 0.000 0.000 0.288 115 N C 0.073 175.581 175.510 -0.003 0.000 1.268 115 N CA 0.144 53.194 53.050 -0.001 0.000 1.035 115 N CB -0.006 38.482 38.487 0.002 0.000 1.353 115 N HN 0.281 nan 8.380 nan 0.000 0.522 116 M N 1.091 120.683 119.600 -0.013 0.000 2.227 116 M HA 0.246 4.726 4.480 0.000 0.000 0.335 116 M C -1.074 175.211 176.300 -0.024 0.000 1.053 116 M CA -0.725 54.562 55.300 -0.022 0.000 0.973 116 M CB 1.932 34.506 32.600 -0.043 0.000 1.623 116 M HN -0.228 nan 8.290 nan 0.000 0.434 117 V N 6.769 126.676 119.914 -0.012 0.000 2.372 117 V HA 0.266 4.386 4.120 0.000 0.000 0.261 117 V C 0.138 176.199 176.094 -0.055 0.000 1.055 117 V CA -0.005 62.293 62.300 -0.003 0.000 0.930 117 V CB 0.337 32.189 31.823 0.049 0.000 1.031 117 V HN 0.909 nan 8.190 nan 0.000 0.479 118 M N 4.014 123.558 119.600 -0.094 0.000 2.478 118 M HA 0.807 5.287 4.480 0.000 0.000 0.327 118 M C -0.069 176.047 176.300 -0.308 0.000 1.187 118 M CA -0.312 54.885 55.300 -0.171 0.000 1.022 118 M CB 1.977 34.490 32.600 -0.144 0.000 1.629 118 M HN 0.605 nan 8.290 nan 0.000 0.461 119 A N 2.252 124.825 122.820 -0.412 0.000 2.449 119 A HA 0.811 5.131 4.320 0.000 0.000 0.302 119 A C -1.805 175.508 177.584 -0.450 0.000 1.048 119 A CA -0.655 50.929 52.037 -0.755 0.000 0.708 119 A CB 1.500 20.002 19.000 -0.831 0.000 1.274 119 A HN 0.729 nan 8.150 nan 0.000 0.410 120 L N 1.942 122.935 121.223 -0.384 0.000 2.307 120 L HA 0.834 5.175 4.340 0.000 0.000 0.284 120 L C 0.080 176.913 176.870 -0.062 0.000 1.023 120 L CA -0.046 54.778 54.840 -0.027 0.000 0.810 120 L CB 1.436 43.649 42.059 0.258 0.000 1.231 120 L HN 1.006 nan 8.230 nan 0.000 0.423 121 A N 3.428 126.202 122.820 -0.078 0.000 2.343 121 A HA 0.758 5.078 4.320 0.000 0.000 0.308 121 A C -0.152 177.203 177.584 -0.383 0.000 1.092 121 A CA -0.107 51.763 52.037 -0.279 0.000 0.751 121 A CB 1.128 19.974 19.000 -0.257 0.000 1.203 121 A HN 0.865 nan 8.150 nan 0.000 0.452 122 G N 2.111 110.614 108.800 -0.496 0.000 2.428 122 G HA2 0.437 4.398 3.960 0.000 0.000 0.320 122 G HA3 0.437 4.398 3.960 0.000 0.000 0.320 122 G C -0.334 174.323 174.900 -0.406 0.000 1.098 122 G CA -0.329 44.345 45.100 -0.710 0.000 0.984 122 G HN 0.618 nan 8.290 nan 0.000 0.444 123 N N 1.171 119.637 118.700 -0.390 0.000 2.478 123 N HA 0.297 5.038 4.740 0.000 0.000 0.275 123 N C 0.619 176.070 175.510 -0.099 0.000 1.221 123 N CA -0.653 52.285 53.050 -0.187 0.000 0.979 123 N CB 0.818 39.219 38.487 -0.142 0.000 1.202 123 N HN 0.491 nan 8.380 nan 0.000 0.564 124 K N -1.059 119.311 120.400 -0.049 0.000 3.117 124 K HA -0.151 4.169 4.320 0.000 0.000 0.269 124 K C 0.412 177.016 176.600 0.007 0.000 1.098 124 K CA 0.776 57.057 56.287 -0.010 0.000 0.785 124 K CB -1.779 30.726 32.500 0.009 0.000 1.242 124 K HN 0.632 nan 8.250 nan 0.000 0.491 125 S N -1.172 114.528 115.700 0.001 0.000 2.561 125 S HA -0.068 4.402 4.470 0.000 0.000 0.225 125 S C 0.892 175.503 174.600 0.019 0.000 0.977 125 S CA 0.867 59.081 58.200 0.023 0.000 0.926 125 S CB 0.125 63.342 63.200 0.029 0.000 0.769 125 S HN 0.288 nan 8.310 nan 0.000 0.533 126 D N 1.568 121.973 120.400 0.010 0.000 2.411 126 D HA 0.041 4.681 4.640 0.000 0.000 0.226 126 D C -0.136 176.172 176.300 0.014 0.000 0.988 126 D CA 0.589 54.595 54.000 0.010 0.000 0.938 126 D CB -0.464 40.339 40.800 0.006 0.000 0.883 126 D HN 0.427 nan 8.370 nan 0.000 0.525 127 L N 0.620 121.855 121.223 0.019 0.000 2.280 127 L HA 0.251 4.591 4.340 0.000 0.000 0.287 127 L C 1.139 178.023 176.870 0.023 0.000 1.023 127 L CA -0.377 54.475 54.840 0.021 0.000 0.819 127 L CB 1.861 43.934 42.059 0.023 0.000 1.212 127 L HN -0.132 nan 8.230 nan 0.000 0.420 128 L N 2.357 123.592 121.223 0.020 0.000 2.456 128 L HA -0.063 4.277 4.340 0.000 0.000 0.224 128 L C 0.679 177.562 176.870 0.021 0.000 1.148 128 L CA 1.123 55.975 54.840 0.020 0.000 0.825 128 L CB 0.029 42.098 42.059 0.016 0.000 0.937 128 L HN 0.775 nan 8.230 nan 0.000 0.450 129 D N -2.641 117.772 120.400 0.021 0.000 2.430 129 D HA 0.148 4.788 4.640 0.000 0.000 0.289 129 D C 1.703 178.015 176.300 0.021 0.000 1.215 129 D CA 0.642 54.654 54.000 0.020 0.000 0.838 129 D CB 0.579 41.388 40.800 0.015 0.000 1.290 129 D HN 0.105 nan 8.370 nan 0.000 0.521 130 A N 0.971 123.805 122.820 0.023 0.000 2.014 130 A HA -0.069 4.251 4.320 0.000 0.000 0.218 130 A C 1.487 179.090 177.584 0.031 0.000 1.163 130 A CA 0.309 52.361 52.037 0.025 0.000 0.652 130 A CB -0.355 18.661 19.000 0.026 0.000 0.808 130 A HN 0.086 nan 8.150 nan 0.000 0.449 131 R N 0.487 121.010 120.500 0.039 0.000 2.481 131 R HA -0.072 4.268 4.340 0.000 0.000 0.291 131 R C 0.239 176.563 176.300 0.039 0.000 0.934 131 R CA 0.657 56.789 56.100 0.053 0.000 1.116 131 R CB 0.358 30.696 30.300 0.062 0.000 0.895 131 R HN 0.198 nan 8.270 nan 0.000 0.410 132 K N 3.016 123.441 120.400 0.042 0.000 2.380 132 K HA 0.126 4.447 4.320 0.000 0.000 0.198 132 K C -0.306 176.276 176.600 -0.030 0.000 1.070 132 K CA 0.221 56.511 56.287 0.005 0.000 1.040 132 K CB 0.975 33.476 32.500 0.002 0.000 0.903 132 K HN 0.316 nan 8.250 nan 0.000 0.549 133 V N 3.021 122.940 119.914 0.007 0.000 2.417 133 V HA 0.146 4.266 4.120 0.000 0.000 0.291 133 V C 0.405 176.500 176.094 0.001 0.000 1.024 133 V CA -0.928 61.340 62.300 -0.053 0.000 0.861 133 V CB 1.422 33.267 31.823 0.037 0.000 0.985 133 V HN 0.266 nan 8.190 nan 0.000 0.436 134 T N 2.306 116.824 114.554 -0.059 0.000 2.899 134 T HA 0.448 4.798 4.350 0.000 0.000 0.295 134 T C 1.359 176.064 174.700 0.008 0.000 1.033 134 T CA 0.191 62.283 62.100 -0.013 0.000 1.084 134 T CB 1.602 70.451 68.868 -0.032 0.000 0.979 134 T HN 0.823 nan 8.240 nan 0.000 0.532 135 A N 0.955 123.809 122.820 0.057 0.000 1.972 135 A HA -0.047 4.273 4.320 0.000 0.000 0.219 135 A C 2.301 179.901 177.584 0.026 0.000 1.169 135 A CA 1.787 53.880 52.037 0.094 0.000 0.635 135 A CB -1.005 18.084 19.000 0.149 0.000 0.810 135 A HN 1.041 nan 8.150 nan 0.000 0.446 136 E N -0.143 120.068 120.200 0.019 0.000 2.028 136 E HA -0.225 4.125 4.350 0.000 0.000 0.191 136 E C 1.484 178.079 176.600 -0.007 0.000 0.988 136 E CA 1.236 57.644 56.400 0.013 0.000 0.799 136 E CB -0.178 29.531 29.700 0.014 0.000 0.755 136 E HN 0.516 nan 8.360 nan 0.000 0.447 137 D N 0.108 120.488 120.400 -0.033 0.000 2.191 137 D HA -0.255 4.385 4.640 0.000 0.000 0.190 137 D C 1.669 178.003 176.300 0.057 0.000 1.007 137 D CA 2.003 55.980 54.000 -0.039 0.000 0.865 137 D CB -0.198 40.491 40.800 -0.185 0.000 0.929 137 D HN 0.340 nan 8.370 nan 0.000 0.447 138 A N -0.269 122.509 122.820 -0.069 0.000 1.878 138 A HA -0.097 4.223 4.320 0.000 0.000 0.213 138 A C 2.108 179.529 177.584 -0.271 0.000 1.192 138 A CA 1.354 53.219 52.037 -0.287 0.000 0.619 138 A CB -0.604 17.712 19.000 -1.139 0.000 0.837 138 A HN 0.139 nan 8.150 nan 0.000 0.446 139 Q N -0.022 119.675 119.800 -0.173 0.000 2.084 139 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 139 Q C 1.996 178.037 176.000 0.067 0.000 0.978 139 Q CA 2.639 58.471 55.803 0.048 0.000 0.844 139 Q CB -0.690 28.114 28.738 0.110 0.000 0.898 139 Q HN 0.602 nan 8.270 nan 0.000 0.426 140 T N -0.443 114.146 114.554 0.057 0.000 2.737 140 T HA -0.168 4.182 4.350 0.000 0.000 0.265 140 T C 1.359 176.103 174.700 0.074 0.000 1.038 140 T CA 1.379 63.517 62.100 0.063 0.000 1.144 140 T CB -0.711 68.193 68.868 0.060 0.000 0.866 140 T HN 0.457 nan 8.240 nan 0.000 0.434 141 Y N 2.290 122.589 120.300 -0.002 0.000 2.128 141 Y HA -0.066 4.484 4.550 0.000 0.000 0.284 141 Y C 2.560 178.441 175.900 -0.032 0.000 1.154 141 Y CA 1.041 59.130 58.100 -0.018 0.000 1.149 141 Y CB -0.746 37.695 38.460 -0.031 0.000 0.976 141 Y HN 0.179 nan 8.280 nan 0.000 0.505 142 A N 0.101 122.911 122.820 -0.016 0.000 1.883 142 A HA -0.286 4.034 4.320 0.000 0.000 0.217 142 A C 2.161 179.689 177.584 -0.093 0.000 1.186 142 A CA 1.989 53.990 52.037 -0.060 0.000 0.624 142 A CB -1.050 18.026 19.000 0.127 0.000 0.822 142 A HN 0.578 nan 8.150 nan 0.000 0.444 143 Q N 0.222 120.010 119.800 -0.021 0.000 2.077 143 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 143 Q C 1.760 177.719 176.000 -0.068 0.000 0.989 143 Q CA 2.460 58.257 55.803 -0.010 0.000 0.853 143 Q CB -0.529 28.222 28.738 0.022 0.000 0.907 143 Q HN 0.752 nan 8.270 nan 0.000 0.418 144 E N -0.666 119.464 120.200 -0.117 0.000 2.267 144 E HA -0.127 4.223 4.350 0.000 0.000 0.197 144 E C 0.742 177.226 176.600 -0.193 0.000 0.998 144 E CA 0.889 57.204 56.400 -0.143 0.000 0.830 144 E CB 0.034 29.640 29.700 -0.157 0.000 0.751 144 E HN 0.374 nan 8.360 nan 0.000 0.491 145 N N -1.002 117.539 118.700 -0.265 0.000 2.197 145 N HA 0.079 4.819 4.740 0.000 0.000 0.228 145 N C 0.172 175.588 175.510 -0.157 0.000 1.212 145 N CA 0.645 53.540 53.050 -0.259 0.000 0.883 145 N CB 1.839 40.056 38.487 -0.450 0.000 1.107 145 N HN 0.176 nan 8.380 nan 0.000 0.519 146 G N 1.464 110.201 108.800 -0.104 0.000 2.165 146 G HA2 -0.214 3.746 3.960 0.000 0.000 0.226 146 G HA3 -0.214 3.746 3.960 0.000 0.000 0.226 146 G C -0.204 174.673 174.900 -0.039 0.000 1.035 146 G CA 0.572 45.640 45.100 -0.053 0.000 0.744 146 G HN 0.363 nan 8.290 nan 0.000 0.501 147 L N -3.005 118.191 121.223 -0.046 0.000 2.491 147 L HA 0.977 5.317 4.340 0.000 0.000 0.254 147 L C 0.038 176.923 176.870 0.026 0.000 1.048 147 L CA -1.998 52.806 54.840 -0.060 0.000 0.855 147 L CB 1.038 42.987 42.059 -0.183 0.000 1.466 147 L HN 0.363 nan 8.230 nan 0.000 0.409 148 F N -0.211 119.762 119.950 0.039 0.000 2.440 148 F HA 0.776 5.303 4.527 0.000 0.000 0.328 148 F C -0.827 175.065 175.800 0.153 0.000 1.070 148 F CA -1.175 56.874 58.000 0.081 0.000 1.011 148 F CB 1.017 40.042 39.000 0.041 0.000 1.226 148 F HN 0.487 nan 8.300 nan 0.000 0.491 149 F N 2.832 122.922 119.950 0.233 0.000 2.458 149 F HA 0.720 5.247 4.527 0.000 0.000 0.330 149 F C -0.965 175.010 175.800 0.291 0.000 1.082 149 F CA -0.996 57.106 58.000 0.170 0.000 0.995 149 F CB 1.553 40.655 39.000 0.170 0.000 1.170 149 F HN 0.512 nan 8.300 nan 0.000 0.478 150 M N 3.960 123.124 119.600 -0.726 0.000 2.446 150 M HA 0.254 4.734 4.480 0.000 0.000 0.294 150 M C -1.270 174.431 176.300 -0.999 0.000 1.158 150 M CA -0.652 54.293 55.300 -0.592 0.000 0.899 150 M CB 2.634 35.144 32.600 -0.150 0.000 1.687 150 M HN 0.574 nan 8.290 nan 0.000 0.455 151 E N 2.347 122.225 120.200 -0.537 0.000 1.941 151 E HA 0.176 4.526 4.350 0.000 0.000 0.275 151 E C -0.314 176.169 176.600 -0.196 0.000 1.113 151 E CA -0.288 55.928 56.400 -0.307 0.000 0.878 151 E CB 0.357 30.030 29.700 -0.045 0.000 1.070 151 E HN 0.493 nan 8.360 nan 0.000 0.399 152 T N -0.063 114.357 114.554 -0.224 0.000 2.904 152 T HA 0.423 4.773 4.350 0.000 0.000 0.290 152 T C 0.188 174.835 174.700 -0.088 0.000 1.018 152 T CA -0.878 61.137 62.100 -0.142 0.000 1.075 152 T CB 1.612 70.385 68.868 -0.159 0.000 0.986 152 T HN 0.213 nan 8.240 nan 0.000 0.523 153 S N -0.446 115.223 115.700 -0.052 0.000 2.562 153 S HA 0.592 5.062 4.470 0.000 0.000 0.274 153 S C 0.418 175.009 174.600 -0.014 0.000 1.160 153 S CA -0.255 57.928 58.200 -0.029 0.000 0.933 153 S CB 1.074 64.263 63.200 -0.018 0.000 1.100 153 S HN 1.076 nan 8.310 nan 0.000 0.468 154 A N 4.340 127.154 122.820 -0.010 0.000 2.014 154 A HA 0.336 4.656 4.320 0.000 0.000 0.210 154 A C 1.759 179.344 177.584 0.001 0.000 1.188 154 A CA 0.432 52.468 52.037 -0.001 0.000 0.731 154 A CB -0.280 18.720 19.000 -0.000 0.000 0.858 154 A HN 0.747 nan 8.150 nan 0.000 0.464 155 K N -0.033 120.367 120.400 0.001 0.000 2.155 155 K HA -0.055 4.265 4.320 0.000 0.000 0.203 155 K C 1.146 177.748 176.600 0.002 0.000 1.052 155 K CA 1.607 57.896 56.287 0.003 0.000 0.948 155 K CB 0.043 32.546 32.500 0.004 0.000 0.728 155 K HN 0.578 nan 8.250 nan 0.000 0.448 156 T N -3.051 111.504 114.554 0.001 0.000 3.248 156 T HA 0.453 4.803 4.350 0.000 0.000 0.271 156 T C 0.570 175.272 174.700 0.002 0.000 1.005 156 T CA 0.115 62.216 62.100 0.002 0.000 0.902 156 T CB 0.657 69.526 68.868 0.002 0.000 1.102 156 T HN 0.140 nan 8.240 nan 0.000 0.548 157 A N 0.996 123.819 122.820 0.004 0.000 2.767 157 A HA -0.190 4.130 4.320 0.000 0.000 0.282 157 A C 0.702 178.295 177.584 0.015 0.000 1.416 157 A CA 1.337 53.380 52.037 0.011 0.000 0.932 157 A CB -2.726 16.279 19.000 0.008 0.000 0.979 157 A HN 0.847 nan 8.150 nan 0.000 0.616 158 T N 0.013 114.570 114.554 0.006 0.000 2.832 158 T HA 0.512 4.862 4.350 0.000 0.000 0.296 158 T C 0.871 175.570 174.700 -0.002 0.000 0.968 158 T CA 0.018 62.119 62.100 0.001 0.000 1.107 158 T CB 0.782 69.644 68.868 -0.008 0.000 0.916 158 T HN 0.656 nan 8.240 nan 0.000 0.517 159 N N 0.427 119.131 118.700 0.007 0.000 2.800 159 N HA -0.182 4.558 4.740 0.000 0.000 0.250 159 N C 0.649 176.183 175.510 0.041 0.000 1.078 159 N CA 0.516 53.568 53.050 0.003 0.000 0.804 159 N CB -1.192 37.263 38.487 -0.053 0.000 1.135 159 N HN 0.463 nan 8.380 nan 0.000 0.565 160 V N 0.610 120.578 119.914 0.089 0.000 2.484 160 V HA -0.053 4.067 4.120 0.000 0.000 0.236 160 V C 2.205 178.479 176.094 0.301 0.000 1.062 160 V CA 1.300 63.699 62.300 0.165 0.000 1.081 160 V CB -0.170 31.737 31.823 0.139 0.000 0.751 160 V HN 0.190 nan 8.190 nan 0.000 0.484 161 K N 0.316 120.887 120.400 0.284 0.000 2.089 161 K HA -0.288 4.032 4.320 0.000 0.000 0.210 161 K C 2.079 178.923 176.600 0.407 0.000 1.048 161 K CA 2.188 58.691 56.287 0.360 0.000 0.926 161 K CB -0.203 32.417 32.500 0.201 0.000 0.714 161 K HN 0.457 nan 8.250 nan 0.000 0.448 162 E N 0.863 121.210 120.200 0.245 0.000 2.028 162 E HA -0.121 4.229 4.350 0.000 0.000 0.191 162 E C 1.909 178.623 176.600 0.190 0.000 0.988 162 E CA 0.777 57.279 56.400 0.170 0.000 0.799 162 E CB -0.215 29.517 29.700 0.053 0.000 0.755 162 E HN 0.274 nan 8.360 nan 0.000 0.447 163 I N -0.222 120.436 120.570 0.146 0.000 2.361 163 I HA -0.246 3.924 4.170 0.000 0.000 0.251 163 I C 1.364 177.486 176.117 0.007 0.000 1.133 163 I CA 1.023 62.351 61.300 0.047 0.000 1.413 163 I CB 0.057 38.035 38.000 -0.037 0.000 1.073 163 I HN 0.035 nan 8.210 nan 0.000 0.424 164 F N -0.298 119.643 119.950 -0.015 0.000 2.163 164 F HA -0.197 4.331 4.527 0.000 0.000 0.297 164 F C 2.100 177.968 175.800 0.113 0.000 1.094 164 F CA 1.507 59.465 58.000 -0.069 0.000 1.290 164 F CB -0.746 38.110 39.000 -0.240 0.000 1.017 164 F HN 0.017 nan 8.300 nan 0.000 0.483 165 Y N 0.239 120.712 120.300 0.288 0.000 2.097 165 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 165 Y C 2.535 178.485 175.900 0.083 0.000 1.152 165 Y CA 1.835 60.044 58.100 0.182 0.000 1.136 165 Y CB -0.711 37.817 38.460 0.113 0.000 0.975 165 Y HN -0.034 nan 8.280 nan 0.000 0.498 166 E N 0.634 120.908 120.200 0.123 0.000 2.097 166 E HA -0.220 4.130 4.350 0.000 0.000 0.196 166 E C 1.865 178.488 176.600 0.038 0.000 1.000 166 E CA 1.795 58.147 56.400 -0.079 0.000 0.804 166 E CB -0.559 28.819 29.700 -0.536 0.000 0.740 166 E HN 0.534 nan 8.360 nan 0.000 0.454 167 I N -0.025 120.635 120.570 0.149 0.000 2.252 167 I HA -0.257 3.913 4.170 0.000 0.000 0.245 167 I C 2.387 178.632 176.117 0.212 0.000 1.102 167 I CA 0.990 62.420 61.300 0.217 0.000 1.385 167 I CB -0.448 37.653 38.000 0.168 0.000 1.064 167 I HN 0.188 nan 8.210 nan 0.000 0.414 168 A N 0.690 123.654 122.820 0.240 0.000 1.883 168 A HA -0.243 4.077 4.320 0.000 0.000 0.217 168 A C 2.396 180.028 177.584 0.081 0.000 1.186 168 A CA 1.451 53.570 52.037 0.136 0.000 0.624 168 A CB -0.600 18.436 19.000 0.060 0.000 0.822 168 A HN 0.226 nan 8.150 nan 0.000 0.444 169 R N 0.119 120.679 120.500 0.100 0.000 2.185 169 R HA -0.111 4.229 4.340 0.000 0.000 0.247 169 R C 1.356 177.689 176.300 0.056 0.000 1.159 169 R CA 1.623 57.766 56.100 0.071 0.000 0.988 169 R CB -0.365 29.973 30.300 0.064 0.000 0.871 169 R HN 0.638 nan 8.270 nan 0.000 0.458 170 R N -0.472 120.071 120.500 0.072 0.000 2.427 170 R HA 0.251 4.591 4.340 0.000 0.000 0.262 170 R C -0.055 176.278 176.300 0.056 0.000 0.943 170 R CA -0.204 55.936 56.100 0.066 0.000 1.081 170 R CB 0.444 30.799 30.300 0.091 0.000 1.166 170 R HN -0.003 nan 8.270 nan 0.000 0.534 171 L N 2.927 124.179 121.223 0.048 0.000 2.276 171 L HA 0.318 4.658 4.340 0.000 0.000 0.286 171 L C -1.376 175.502 176.870 0.013 0.000 1.061 171 L CA -1.964 52.896 54.840 0.033 0.000 0.807 171 L CB 0.622 42.696 42.059 0.024 0.000 1.177 171 L HN -0.037 nan 8.230 nan 0.000 0.429 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.103 63.100 0.005 0.000 0.800 172 P CB 0.000 31.703 31.700 0.006 0.000 0.726