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 2efh_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 -0.039 0.000 1.055 8 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 8 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 9 I N 3.992 124.524 120.570 -0.064 0.000 2.304 9 I HA 0.437 4.489 4.170 -0.196 0.000 0.291 9 I C -0.537 175.525 176.117 -0.092 0.000 1.018 9 I CA -0.516 60.741 61.300 -0.071 0.000 1.260 9 I CB 1.092 39.041 38.000 -0.086 0.000 1.390 9 I HN 0.269 nan 8.210 nan 0.000 0.475 10 N N 5.951 124.623 118.700 -0.046 0.000 2.455 10 N HA 0.673 5.295 4.740 -0.196 0.000 0.280 10 N C -0.677 174.832 175.510 -0.001 0.000 1.055 10 N CA -0.298 52.739 53.050 -0.022 0.000 0.961 10 N CB 2.186 40.684 38.487 0.019 0.000 1.121 10 N HN 0.699 nan 8.380 nan 0.000 0.476 11 A N 1.849 124.687 122.820 0.030 0.000 2.437 11 A HA 0.300 4.502 4.320 -0.196 0.000 0.293 11 A C -0.428 177.288 177.584 0.220 0.000 1.038 11 A CA -0.828 51.277 52.037 0.114 0.000 0.708 11 A CB 1.363 20.444 19.000 0.134 0.000 1.251 11 A HN 0.594 nan 8.150 nan 0.000 0.409 12 K N 2.726 123.202 120.400 0.127 0.000 2.297 12 K HA 0.575 4.777 4.320 -0.196 0.000 0.286 12 K C -1.342 175.292 176.600 0.057 0.000 1.053 12 K CA -0.268 56.057 56.287 0.064 0.000 0.940 12 K CB 0.600 33.011 32.500 -0.148 0.000 1.019 12 K HN 0.691 nan 8.250 nan 0.000 0.475 13 L N 5.691 126.962 121.223 0.080 0.000 2.325 13 L HA 0.382 4.604 4.340 -0.196 0.000 0.281 13 L C -1.153 175.725 176.870 0.013 0.000 1.004 13 L CA -0.948 53.880 54.840 -0.020 0.000 0.823 13 L CB 1.694 43.636 42.059 -0.195 0.000 1.236 13 L HN 0.420 nan 8.230 nan 0.000 0.415 14 V N 5.600 125.497 119.914 -0.028 0.000 2.539 14 V HA 0.401 4.403 4.120 -0.196 0.000 0.292 14 V C 0.091 176.156 176.094 -0.047 0.000 1.045 14 V CA -0.589 61.729 62.300 0.030 0.000 0.945 14 V CB 1.596 33.434 31.823 0.025 0.000 0.993 14 V HN 0.568 nan 8.190 nan 0.000 0.464 15 L N 5.551 126.764 121.223 -0.016 0.000 2.307 15 L HA 0.676 4.898 4.340 -0.196 0.000 0.284 15 L C -0.702 176.056 176.870 -0.186 0.000 1.023 15 L CA -0.327 54.459 54.840 -0.090 0.000 0.810 15 L CB 1.327 43.379 42.059 -0.012 0.000 1.231 15 L HN 0.401 nan 8.230 nan 0.000 0.423 16 L N 2.382 123.427 121.223 -0.296 0.000 2.409 16 L HA 0.976 5.199 4.340 -0.196 0.000 0.262 16 L C -0.086 176.582 176.870 -0.336 0.000 0.992 16 L CA -0.568 53.931 54.840 -0.569 0.000 0.817 16 L CB 2.340 43.745 42.059 -1.090 0.000 1.350 16 L HN 0.776 nan 8.230 nan 0.000 0.411 17 G N 0.675 109.378 108.800 -0.162 0.000 2.368 17 G HA2 0.291 4.133 3.960 -0.196 0.000 0.301 17 G HA3 0.291 4.133 3.960 -0.196 0.000 0.301 17 G C -2.000 173.063 174.900 0.270 0.000 1.640 17 G CA -0.885 44.322 45.100 0.178 0.000 0.941 17 G HN 0.627 nan 8.290 nan 0.000 0.695 18 D N -0.283 120.306 120.400 0.315 0.000 2.358 18 D HA 0.403 4.925 4.640 -0.196 0.000 0.244 18 D C 1.279 177.680 176.300 0.167 0.000 1.163 18 D CA 0.013 54.160 54.000 0.245 0.000 0.945 18 D CB 1.016 41.938 40.800 0.203 0.000 1.152 18 D HN 1.251 nan 8.370 nan 0.000 0.451 19 V N -2.741 117.258 119.914 0.142 0.000 2.694 19 V HA 0.448 4.450 4.120 -0.196 0.000 0.306 19 V C 1.439 177.590 176.094 0.094 0.000 1.054 19 V CA 0.301 62.667 62.300 0.109 0.000 1.161 19 V CB -0.147 31.737 31.823 0.101 0.000 0.916 19 V HN 1.226 nan 8.190 nan 0.000 0.490 20 G N 2.450 111.299 108.800 0.080 0.000 2.175 20 G HA2 -0.133 3.709 3.960 -0.196 0.000 0.244 20 G HA3 -0.133 3.709 3.960 -0.196 0.000 0.244 20 G C 0.908 175.848 174.900 0.068 0.000 0.982 20 G CA 0.601 45.742 45.100 0.068 0.000 0.641 20 G HN 1.910 nan 8.290 nan 0.000 0.527 21 A N -0.250 122.619 122.820 0.082 0.000 1.968 21 A HA 0.521 4.723 4.320 -0.196 0.000 0.217 21 A C 2.501 180.108 177.584 0.039 0.000 1.169 21 A CA 2.443 54.526 52.037 0.077 0.000 0.638 21 A CB -0.309 18.762 19.000 0.117 0.000 0.812 21 A HN 2.454 nan 8.150 nan 0.000 0.446 22 G N -1.243 107.582 108.800 0.042 0.000 2.148 22 G HA2 -0.150 3.692 3.960 -0.196 0.000 0.120 22 G HA3 -0.150 3.692 3.960 -0.196 0.000 0.120 22 G C 0.673 175.597 174.900 0.040 0.000 1.034 22 G CA 0.720 45.839 45.100 0.032 0.000 0.710 22 G HN 0.460 nan 8.290 nan 0.000 0.495 23 K N 0.685 121.114 120.400 0.048 0.000 2.009 23 K HA -0.036 4.166 4.320 -0.196 0.000 0.210 23 K C 2.631 179.278 176.600 0.079 0.000 1.049 23 K CA 2.374 58.693 56.287 0.052 0.000 0.929 23 K CB -0.275 32.252 32.500 0.045 0.000 0.714 23 K HN 0.255 nan 8.250 nan 0.000 0.440 24 S N 0.068 115.816 115.700 0.080 0.000 2.355 24 S HA -0.096 4.256 4.470 -0.196 0.000 0.222 24 S C 1.964 176.621 174.600 0.094 0.000 1.031 24 S CA 1.451 59.711 58.200 0.100 0.000 0.993 24 S CB -0.236 63.016 63.200 0.087 0.000 0.859 24 S HN 0.345 nan 8.310 nan 0.000 0.453 25 S N 1.466 117.208 115.700 0.070 0.000 2.402 25 S HA -0.098 4.254 4.470 -0.196 0.000 0.233 25 S C 1.753 176.393 174.600 0.066 0.000 1.030 25 S CA 1.037 59.272 58.200 0.058 0.000 1.003 25 S CB -0.363 62.863 63.200 0.043 0.000 0.813 25 S HN 0.337 nan 8.310 nan 0.000 0.477 26 L N 0.995 122.269 121.223 0.084 0.000 2.068 26 L HA 0.130 4.352 4.340 -0.196 0.000 0.204 26 L C 2.297 179.270 176.870 0.171 0.000 1.076 26 L CA 1.317 56.231 54.840 0.123 0.000 0.753 26 L CB -0.677 41.448 42.059 0.110 0.000 0.910 26 L HN 0.173 nan 8.230 nan 0.000 0.439 27 V N -0.712 119.300 119.914 0.163 0.000 2.427 27 V HA -0.197 3.805 4.120 -0.196 0.000 0.248 27 V C 2.409 178.464 176.094 -0.066 0.000 1.051 27 V CA 1.356 63.722 62.300 0.110 0.000 1.048 27 V CB -0.233 31.703 31.823 0.189 0.000 0.666 27 V HN 0.388 nan 8.190 nan 0.000 0.456 28 L N 0.205 121.426 121.223 -0.003 0.000 2.056 28 L HA -0.082 4.140 4.340 -0.196 0.000 0.207 28 L C 2.608 179.432 176.870 -0.077 0.000 1.078 28 L CA 2.175 56.984 54.840 -0.052 0.000 0.749 28 L CB -1.622 40.462 42.059 0.040 0.000 0.901 28 L HN 0.396 nan 8.230 nan 0.000 0.433 29 R N -0.325 120.168 120.500 -0.012 0.000 2.092 29 R HA -0.209 4.013 4.340 -0.196 0.000 0.231 29 R C 2.322 178.604 176.300 -0.030 0.000 1.119 29 R CA 1.467 57.563 56.100 -0.005 0.000 0.970 29 R CB -0.912 29.412 30.300 0.041 0.000 0.864 29 R HN 0.262 nan 8.270 nan 0.000 0.440 30 F N 0.662 120.494 119.950 -0.198 0.000 2.146 30 F HA -0.018 4.389 4.527 -0.200 0.000 0.298 30 F C 0.937 176.508 175.800 -0.381 0.000 1.096 30 F CA 1.020 58.819 58.000 -0.336 0.000 1.275 30 F CB -0.004 38.571 39.000 -0.709 0.000 1.008 30 F HN -0.031 nan 8.300 nan 0.000 0.480 46 A N -0.235 122.512 122.820 -0.123 0.000 2.220 46 A HA 0.636 4.838 4.320 -0.196 0.000 0.211 46 A C 0.097 177.686 177.584 0.008 0.000 1.176 46 A CA 0.943 52.964 52.037 -0.026 0.000 0.834 46 A CB -0.050 18.928 19.000 -0.036 0.000 0.868 46 A HN 1.746 nan 8.150 nan 0.000 0.488 47 F N -0.946 118.792 119.950 -0.354 0.000 2.588 47 F HA 0.641 5.058 4.527 -0.184 0.000 0.318 47 F C -1.973 173.542 175.800 -0.475 0.000 1.155 47 F CA -1.376 56.438 58.000 -0.309 0.000 0.967 47 F CB 1.196 39.987 39.000 -0.348 0.000 1.236 47 F HN -0.050 nan 8.300 nan 0.000 0.455 48 F N 2.559 122.155 119.950 -0.591 0.000 2.588 48 F HA 0.544 4.962 4.527 -0.182 0.000 0.310 48 F C -0.275 175.206 175.800 -0.532 0.000 1.082 48 F CA -0.848 56.926 58.000 -0.377 0.000 0.929 48 F CB 2.558 41.475 39.000 -0.137 0.000 1.254 48 F HN 0.252 nan 8.300 nan 0.000 0.455 49 S N 1.790 117.466 115.700 -0.040 0.000 2.429 49 S HA 0.549 4.901 4.470 -0.196 0.000 0.302 49 S C -1.005 173.648 174.600 0.089 0.000 1.115 49 S CA -0.481 57.731 58.200 0.020 0.000 1.095 49 S CB 1.277 64.522 63.200 0.074 0.000 0.987 49 S HN 0.480 nan 8.310 nan 0.000 0.474 50 Q N 2.156 122.030 119.800 0.123 0.000 2.292 50 Q HA 0.428 4.651 4.340 -0.196 0.000 0.270 50 Q C -1.144 174.915 176.000 0.099 0.000 1.024 50 Q CA -0.232 55.632 55.803 0.101 0.000 0.768 50 Q CB 1.505 30.338 28.738 0.159 0.000 1.250 50 Q HN 0.539 nan 8.270 nan 0.000 0.447 51 T N 4.395 118.955 114.554 0.011 0.000 2.799 51 T HA 0.646 4.878 4.350 -0.196 0.000 0.286 51 T C -0.365 174.305 174.700 -0.050 0.000 0.973 51 T CA -0.316 61.765 62.100 -0.031 0.000 1.035 51 T CB 0.286 69.135 68.868 -0.031 0.000 0.932 51 T HN 0.459 nan 8.240 nan 0.000 0.469 52 L N 1.724 122.887 121.223 -0.100 0.000 2.309 52 L HA 0.883 5.105 4.340 -0.196 0.000 0.261 52 L C -0.271 176.544 176.870 -0.091 0.000 1.021 52 L CA -1.427 53.330 54.840 -0.137 0.000 0.823 52 L CB 1.854 43.722 42.059 -0.318 0.000 1.366 52 L HN 0.645 nan 8.230 nan 0.000 0.423 53 A N 1.242 124.061 122.820 -0.002 0.000 2.343 53 A HA 0.813 5.015 4.320 -0.196 0.000 0.308 53 A C -1.201 176.452 177.584 0.114 0.000 1.092 53 A CA -0.467 51.595 52.037 0.042 0.000 0.751 53 A CB 1.507 20.541 19.000 0.057 0.000 1.203 53 A HN 0.337 nan 8.150 nan 0.000 0.452 54 V N 2.715 122.668 119.914 0.065 0.000 2.623 54 V HA 0.359 4.361 4.120 -0.196 0.000 0.304 54 V C -0.441 175.681 176.094 0.046 0.000 1.054 54 V CA -0.975 61.379 62.300 0.090 0.000 0.882 54 V CB 1.585 33.463 31.823 0.092 0.000 1.002 54 V HN 0.952 nan 8.190 nan 0.000 0.424 55 N N 3.336 122.064 118.700 0.045 0.000 2.688 55 N HA -0.209 4.413 4.740 -0.196 0.000 0.258 55 N C 0.392 175.911 175.510 0.016 0.000 1.016 55 N CA 1.382 54.448 53.050 0.026 0.000 0.747 55 N CB -0.926 37.574 38.487 0.021 0.000 0.895 55 N HN 1.056 nan 8.380 nan 0.000 0.543 56 D N -3.442 116.967 120.400 0.016 0.000 3.046 56 D HA -0.210 4.312 4.640 -0.196 0.000 0.210 56 D C -0.122 176.180 176.300 0.003 0.000 1.124 56 D CA 1.775 55.780 54.000 0.009 0.000 0.986 56 D CB -0.871 39.933 40.800 0.006 0.000 1.118 56 D HN 0.830 nan 8.370 nan 0.000 0.416 57 A N -1.162 121.659 122.820 0.001 0.000 2.384 57 A HA 0.784 4.986 4.320 -0.196 0.000 0.312 57 A C 0.020 177.590 177.584 -0.023 0.000 1.113 57 A CA -0.232 51.797 52.037 -0.013 0.000 0.779 57 A CB 1.801 20.791 19.000 -0.017 0.000 1.307 57 A HN 0.040 nan 8.150 nan 0.000 0.436 58 T N 0.900 115.430 114.554 -0.040 0.000 2.823 58 T HA 0.554 4.786 4.350 -0.196 0.000 0.279 58 T C -0.793 173.840 174.700 -0.111 0.000 0.998 58 T CA -0.283 61.779 62.100 -0.062 0.000 0.994 58 T CB 1.262 70.103 68.868 -0.046 0.000 0.960 58 T HN 0.476 nan 8.240 nan 0.000 0.448 59 V N 3.904 123.710 119.914 -0.179 0.000 2.378 59 V HA 0.437 4.439 4.120 -0.196 0.000 0.288 59 V C 0.086 175.970 176.094 -0.349 0.000 1.016 59 V CA -0.861 61.246 62.300 -0.322 0.000 0.840 59 V CB 1.603 33.123 31.823 -0.505 0.000 0.994 59 V HN 0.695 nan 8.190 nan 0.000 0.431 60 K N 4.542 124.785 120.400 -0.263 0.000 2.281 60 K HA 0.464 4.666 4.320 -0.196 0.000 0.272 60 K C -1.334 175.184 176.600 -0.135 0.000 1.048 60 K CA -0.505 55.693 56.287 -0.149 0.000 0.898 60 K CB 0.591 33.065 32.500 -0.044 0.000 1.128 60 K HN 0.422 nan 8.250 nan 0.000 0.460 61 F N 2.561 122.542 119.950 0.052 0.000 2.420 61 F HA 0.187 4.595 4.527 -0.198 0.000 0.352 61 F C 0.796 176.634 175.800 0.063 0.000 1.108 61 F CA -0.486 57.558 58.000 0.073 0.000 1.162 61 F CB 1.075 40.144 39.000 0.114 0.000 1.118 61 F HN 0.462 nan 8.300 nan 0.000 0.510 62 E N 4.317 124.706 120.200 0.314 0.000 2.146 62 E HA 0.442 4.674 4.350 -0.196 0.000 0.282 62 E C -0.982 175.776 176.600 0.263 0.000 0.989 62 E CA -0.373 56.149 56.400 0.203 0.000 0.799 62 E CB 0.760 30.663 29.700 0.337 0.000 1.088 62 E HN 0.479 nan 8.360 nan 0.000 0.397 63 I N 4.495 125.125 120.570 0.100 0.000 2.355 63 I HA 0.260 4.312 4.170 -0.196 0.000 0.288 63 I C -1.002 175.300 176.117 0.308 0.000 0.999 63 I CA -0.739 60.694 61.300 0.220 0.000 1.163 63 I CB 0.844 38.964 38.000 0.200 0.000 1.316 63 I HN 0.434 nan 8.210 nan 0.000 0.454 64 W N 5.253 126.612 121.300 0.098 0.000 2.294 64 W HA 0.337 4.948 4.660 -0.082 0.000 0.314 64 W C 0.160 176.752 176.519 0.121 0.000 1.044 64 W CA -0.585 56.874 57.345 0.191 0.000 1.284 64 W CB 0.709 30.310 29.460 0.234 0.000 1.231 64 W HN 0.334 nan 8.180 nan 0.000 0.419 65 D N 1.645 122.196 120.400 0.251 0.000 2.329 65 D HA 0.450 4.973 4.640 -0.196 0.000 0.246 65 D C 0.033 176.360 176.300 0.044 0.000 1.111 65 D CA 0.298 54.371 54.000 0.123 0.000 0.941 65 D CB 1.186 42.038 40.800 0.086 0.000 1.169 65 D HN 0.274 nan 8.370 nan 0.000 0.441 66 T N -1.115 113.385 114.554 -0.090 0.000 2.906 66 T HA 0.739 4.971 4.350 -0.196 0.000 0.295 66 T C -0.489 174.090 174.700 -0.202 0.000 1.061 66 T CA -1.061 60.854 62.100 -0.309 0.000 1.000 66 T CB 1.403 70.059 68.868 -0.353 0.000 1.103 66 T HN 0.389 nan 8.240 nan 0.000 0.486 67 A N 0.719 123.395 122.820 -0.240 0.000 2.409 67 A HA 0.612 4.814 4.320 -0.196 0.000 0.267 67 A C 1.348 178.995 177.584 0.106 0.000 1.127 67 A CA -0.156 51.846 52.037 -0.058 0.000 0.795 67 A CB -0.277 18.641 19.000 -0.136 0.000 1.061 67 A HN 1.275 nan 8.150 nan 0.000 0.502 68 G N 1.663 110.560 108.800 0.162 0.000 3.042 68 G HA2 0.251 4.093 3.960 -0.196 0.000 0.212 68 G HA3 0.251 4.093 3.960 -0.196 0.000 0.212 68 G C 0.468 175.541 174.900 0.288 0.000 1.166 68 G CA -0.081 45.175 45.100 0.260 0.000 0.767 68 G HN 0.750 nan 8.290 nan 0.000 0.546 69 Q N 0.298 120.266 119.800 0.280 0.000 2.364 69 Q HA 0.265 4.488 4.340 -0.196 0.000 0.267 69 Q C 1.222 177.309 176.000 0.145 0.000 0.999 69 Q CA -0.127 55.794 55.803 0.195 0.000 0.886 69 Q CB 1.228 30.071 28.738 0.175 0.000 1.243 69 Q HN 0.169 nan 8.270 nan 0.000 0.415 70 E N 2.586 122.817 120.200 0.052 0.000 2.118 70 E HA -0.256 3.976 4.350 -0.196 0.000 0.195 70 E C 1.529 178.110 176.600 -0.031 0.000 0.992 70 E CA 1.764 58.173 56.400 0.015 0.000 0.804 70 E CB 0.060 29.730 29.700 -0.050 0.000 0.741 70 E HN 0.639 nan 8.360 nan 0.000 0.458 71 R N -0.927 119.463 120.500 -0.184 0.000 2.189 71 R HA -0.131 4.091 4.340 -0.196 0.000 0.223 71 R C 1.183 177.319 176.300 -0.274 0.000 1.092 71 R CA 1.482 57.406 56.100 -0.294 0.000 0.989 71 R CB -0.571 29.454 30.300 -0.459 0.000 0.876 71 R HN 0.307 nan 8.270 nan 0.000 0.457 72 Y N -0.703 119.661 120.300 0.107 0.000 2.468 72 Y HA 0.108 4.559 4.550 -0.165 0.000 0.268 72 Y C 1.773 177.767 175.900 0.157 0.000 1.177 72 Y CA -0.165 58.002 58.100 0.111 0.000 1.265 72 Y CB 0.015 38.522 38.460 0.078 0.000 1.103 72 Y HN 0.221 nan 8.280 nan 0.000 0.522 73 H N 0.888 120.065 119.070 0.179 0.000 2.352 73 H HA -0.201 4.242 4.556 -0.188 0.000 0.299 73 H C 2.338 177.784 175.328 0.196 0.000 1.097 73 H CA 2.147 58.302 56.048 0.179 0.000 1.311 73 H CB 0.085 29.844 29.762 -0.005 0.000 1.377 73 H HN 0.258 nan 8.280 nan 0.000 0.504 74 S N -0.379 115.465 115.700 0.240 0.000 2.547 74 S HA -0.054 4.298 4.470 -0.196 0.000 0.235 74 S C 1.841 176.522 174.600 0.134 0.000 0.980 74 S CA 0.845 59.150 58.200 0.175 0.000 0.941 74 S CB -0.342 62.945 63.200 0.146 0.000 0.763 74 S HN 0.473 nan 8.310 nan 0.000 0.532 75 L N 0.386 121.708 121.223 0.166 0.000 2.375 75 L HA 0.266 4.488 4.340 -0.196 0.000 0.215 75 L C 2.950 179.938 176.870 0.197 0.000 1.108 75 L CA 0.603 55.555 54.840 0.187 0.000 0.830 75 L CB -0.669 41.538 42.059 0.247 0.000 0.959 75 L HN 0.414 nan 8.230 nan 0.000 0.457 76 A N 1.160 124.054 122.820 0.123 0.000 1.940 76 A HA -0.110 4.092 4.320 -0.196 0.000 0.219 76 A C -0.165 177.249 177.584 -0.284 0.000 1.176 76 A CA 1.441 53.522 52.037 0.073 0.000 0.631 76 A CB -1.569 17.566 19.000 0.226 0.000 0.814 76 A HN 0.255 nan 8.150 nan 0.000 0.446 77 P HA -0.169 nan 4.420 nan 0.000 0.218 77 P C 1.520 178.520 177.300 -0.499 0.000 1.146 77 P CA 1.278 63.798 63.100 -0.966 0.000 0.813 77 P CB -0.203 31.291 31.700 -0.343 0.000 0.778 78 M N -3.110 116.378 119.600 -0.186 0.000 2.229 78 M HA -0.163 4.199 4.480 -0.196 0.000 0.264 78 M C 1.707 177.910 176.300 -0.162 0.000 1.063 78 M CA 1.892 57.109 55.300 -0.139 0.000 1.114 78 M CB -0.726 31.808 32.600 -0.111 0.000 1.387 78 M HN 0.024 nan 8.290 nan 0.000 0.420 79 Y N -1.261 118.982 120.300 -0.094 0.000 2.347 79 Y HA -0.149 4.292 4.550 -0.182 0.000 0.294 79 Y C 2.139 177.969 175.900 -0.116 0.000 1.117 79 Y CA 0.717 58.852 58.100 0.059 0.000 1.184 79 Y CB -0.303 38.267 38.460 0.183 0.000 1.047 79 Y HN 0.295 nan 8.280 nan 0.000 0.546 80 Y N 0.153 120.499 120.300 0.077 0.000 2.490 80 Y HA 0.289 4.727 4.550 -0.186 0.000 0.281 80 Y C 0.761 176.605 175.900 -0.092 0.000 1.174 80 Y CA -1.281 56.788 58.100 -0.052 0.000 1.295 80 Y CB -0.790 37.646 38.460 -0.040 0.000 1.062 80 Y HN -0.193 nan 8.280 nan 0.000 0.522 81 R N 1.543 122.014 120.500 -0.049 0.000 2.484 81 R HA 0.259 4.481 4.340 -0.196 0.000 0.293 81 R C 1.346 177.593 176.300 -0.089 0.000 1.023 81 R CA 1.264 57.341 56.100 -0.039 0.000 1.037 81 R CB -0.270 29.972 30.300 -0.097 0.000 0.951 81 R HN 0.780 nan 8.270 nan 0.000 0.418 82 G N 2.293 111.073 108.800 -0.034 0.000 2.189 82 G HA2 -0.376 3.466 3.960 -0.196 0.000 0.267 82 G HA3 -0.376 3.466 3.960 -0.196 0.000 0.267 82 G C 0.251 175.107 174.900 -0.073 0.000 0.975 82 G CA 0.268 45.335 45.100 -0.055 0.000 0.644 82 G HN 0.976 nan 8.290 nan 0.000 0.537 83 A N 0.009 122.777 122.820 -0.087 0.000 2.531 83 A HA 0.666 4.868 4.320 -0.196 0.000 0.236 83 A C 1.578 179.146 177.584 -0.026 0.000 1.062 83 A CA 1.206 53.191 52.037 -0.087 0.000 0.760 83 A CB 0.482 19.437 19.000 -0.075 0.000 0.995 83 A HN 1.798 nan 8.150 nan 0.000 0.501 84 A N 1.515 124.336 122.820 0.001 0.000 2.220 84 A HA 0.588 4.790 4.320 -0.196 0.000 0.211 84 A C 0.976 178.586 177.584 0.043 0.000 1.176 84 A CA 1.185 53.243 52.037 0.035 0.000 0.834 84 A CB -0.200 18.840 19.000 0.066 0.000 0.868 84 A HN 2.224 nan 8.150 nan 0.000 0.488 85 A N -1.441 121.391 122.820 0.020 0.000 2.606 85 A HA 0.770 4.972 4.320 -0.196 0.000 0.293 85 A C -0.788 176.747 177.584 -0.082 0.000 1.082 85 A CA 0.064 52.094 52.037 -0.012 0.000 0.685 85 A CB 0.786 19.796 19.000 0.017 0.000 1.284 85 A HN 1.522 nan 8.150 nan 0.000 0.408 86 A N 0.891 123.638 122.820 -0.122 0.000 2.455 86 A HA 0.736 4.938 4.320 -0.196 0.000 0.300 86 A C -1.123 176.328 177.584 -0.221 0.000 1.040 86 A CA -0.311 51.627 52.037 -0.165 0.000 0.697 86 A CB 0.797 19.701 19.000 -0.161 0.000 1.265 86 A HN 0.807 nan 8.150 nan 0.000 0.407 87 I N 2.781 123.197 120.570 -0.256 0.000 2.312 87 I HA 0.319 4.371 4.170 -0.196 0.000 0.290 87 I C -0.849 175.147 176.117 -0.203 0.000 1.008 87 I CA -0.281 60.849 61.300 -0.282 0.000 1.226 87 I CB 1.299 39.063 38.000 -0.394 0.000 1.371 87 I HN 0.482 nan 8.210 nan 0.000 0.468 88 I N 7.405 127.891 120.570 -0.139 0.000 2.312 88 I HA 0.268 4.320 4.170 -0.196 0.000 0.290 88 I C -0.239 175.915 176.117 0.061 0.000 1.008 88 I CA -0.493 60.773 61.300 -0.056 0.000 1.226 88 I CB 1.235 39.249 38.000 0.024 0.000 1.371 88 I HN 0.195 nan 8.210 nan 0.000 0.468 89 V N 7.284 127.238 119.914 0.067 0.000 2.472 89 V HA 0.539 4.541 4.120 -0.196 0.000 0.290 89 V C -0.233 176.021 176.094 0.266 0.000 1.037 89 V CA -0.592 61.768 62.300 0.101 0.000 0.908 89 V CB 1.186 33.020 31.823 0.019 0.000 0.985 89 V HN 0.600 nan 8.190 nan 0.000 0.454 90 F N 1.200 121.220 119.950 0.118 0.000 2.675 90 F HA 0.830 5.238 4.527 -0.199 0.000 0.324 90 F C -0.918 174.949 175.800 0.112 0.000 1.106 90 F CA -1.188 56.897 58.000 0.142 0.000 0.970 90 F CB 1.781 40.913 39.000 0.219 0.000 1.385 90 F HN 0.416 nan 8.300 nan 0.000 0.489 91 D N 1.380 121.881 120.400 0.168 0.000 2.349 91 D HA 0.249 4.771 4.640 -0.196 0.000 0.232 91 D C 0.937 177.308 176.300 0.118 0.000 1.071 91 D CA -0.585 53.431 54.000 0.028 0.000 0.832 91 D CB 1.969 42.824 40.800 0.092 0.000 1.086 91 D HN 0.660 nan 8.370 nan 0.000 0.504 92 V N 2.048 121.928 119.914 -0.056 0.000 3.026 92 V HA -0.099 3.903 4.120 -0.196 0.000 0.265 92 V C 1.439 177.593 176.094 0.098 0.000 1.121 92 V CA 1.978 64.327 62.300 0.083 0.000 1.142 92 V CB -1.508 30.317 31.823 0.002 0.000 0.730 92 V HN 0.697 nan 8.190 nan 0.000 0.503 93 T N -2.960 111.639 114.554 0.075 0.000 3.163 93 T HA 0.203 4.435 4.350 -0.196 0.000 0.252 93 T C 0.560 175.306 174.700 0.076 0.000 1.056 93 T CA 0.064 62.200 62.100 0.060 0.000 0.947 93 T CB -0.576 68.315 68.868 0.038 0.000 1.016 93 T HN 0.570 nan 8.240 nan 0.000 0.554 94 N N 0.952 119.724 118.700 0.120 0.000 2.581 94 N HA 0.136 4.758 4.740 -0.196 0.000 0.279 94 N C 0.255 175.859 175.510 0.156 0.000 1.124 94 N CA -0.165 52.958 53.050 0.121 0.000 0.833 94 N CB 2.114 40.674 38.487 0.121 0.000 1.338 94 N HN 0.032 nan 8.380 nan 0.000 0.533 95 Q N 3.281 123.145 119.800 0.106 0.000 2.170 95 Q HA 0.067 4.289 4.340 -0.196 0.000 0.203 95 Q C 1.714 177.772 176.000 0.096 0.000 0.976 95 Q CA 2.149 58.015 55.803 0.106 0.000 0.858 95 Q CB 0.029 28.803 28.738 0.061 0.000 0.907 95 Q HN 0.723 nan 8.270 nan 0.000 0.433 96 A N -0.271 122.587 122.820 0.064 0.000 1.969 96 A HA -0.145 4.057 4.320 -0.196 0.000 0.218 96 A C 2.216 179.825 177.584 0.043 0.000 1.169 96 A CA 1.713 53.765 52.037 0.026 0.000 0.635 96 A CB -0.880 18.131 19.000 0.018 0.000 0.810 96 A HN 0.569 nan 8.150 nan 0.000 0.445 97 S N -1.184 114.588 115.700 0.120 0.000 2.402 97 S HA -0.153 4.199 4.470 -0.196 0.000 0.229 97 S C 1.794 176.507 174.600 0.188 0.000 1.021 97 S CA 1.369 59.681 58.200 0.186 0.000 0.974 97 S CB -0.634 62.724 63.200 0.263 0.000 0.800 97 S HN 0.498 nan 8.310 nan 0.000 0.484 98 F N 3.072 122.972 119.950 -0.083 0.000 2.206 98 F HA 0.102 4.511 4.527 -0.197 0.000 0.298 98 F C 2.302 177.881 175.800 -0.368 0.000 1.090 98 F CA 1.296 59.022 58.000 -0.457 0.000 1.323 98 F CB -0.410 38.210 39.000 -0.634 0.000 1.028 98 F HN 0.098 nan 8.300 nan 0.000 0.492 99 E N 0.325 120.323 120.200 -0.336 0.000 2.077 99 E HA -0.181 4.051 4.350 -0.196 0.000 0.193 99 E C 2.401 178.788 176.600 -0.355 0.000 0.989 99 E CA 0.815 56.974 56.400 -0.402 0.000 0.800 99 E CB -0.492 29.076 29.700 -0.220 0.000 0.746 99 E HN 0.357 nan 8.360 nan 0.000 0.452 100 R N 0.464 120.837 120.500 -0.211 0.000 2.081 100 R HA -0.029 4.193 4.340 -0.196 0.000 0.235 100 R C 2.222 178.448 176.300 -0.124 0.000 1.131 100 R CA 1.168 57.162 56.100 -0.176 0.000 0.960 100 R CB -0.573 29.714 30.300 -0.023 0.000 0.856 100 R HN 0.168 nan 8.270 nan 0.000 0.436 101 A N 1.301 124.095 122.820 -0.045 0.000 1.902 101 A HA -0.191 4.011 4.320 -0.196 0.000 0.217 101 A C 2.105 179.615 177.584 -0.123 0.000 1.181 101 A CA 1.550 53.628 52.037 0.069 0.000 0.623 101 A CB -0.269 18.761 19.000 0.050 0.000 0.818 101 A HN 0.237 nan 8.150 nan 0.000 0.443 102 K N -0.047 120.051 120.400 -0.504 0.000 2.026 102 K HA -0.132 4.070 4.320 -0.196 0.000 0.208 102 K C 2.066 178.542 176.600 -0.207 0.000 1.048 102 K CA 1.722 57.660 56.287 -0.582 0.000 0.929 102 K CB -0.165 31.728 32.500 -1.012 0.000 0.713 102 K HN 0.435 nan 8.250 nan 0.000 0.439 103 K N -0.269 119.986 120.400 -0.242 0.000 2.063 103 K HA -0.179 4.023 4.320 -0.196 0.000 0.208 103 K C 1.951 178.495 176.600 -0.092 0.000 1.048 103 K CA 1.735 57.902 56.287 -0.200 0.000 0.928 103 K CB -0.203 32.098 32.500 -0.330 0.000 0.713 103 K HN 0.269 nan 8.250 nan 0.000 0.442 104 W N 0.688 121.990 121.300 0.003 0.000 2.335 104 W HA -0.235 4.309 4.660 -0.192 0.000 0.311 104 W C 2.159 178.650 176.519 -0.046 0.000 1.213 104 W CA 0.402 57.749 57.345 0.004 0.000 1.274 104 W CB -0.550 28.908 29.460 -0.003 0.000 1.148 104 W HN -0.168 nan 8.180 nan 0.000 0.498 105 V N 0.635 120.680 119.914 0.217 0.000 2.255 105 V HA -0.387 3.615 4.120 -0.196 0.000 0.247 105 V C 2.096 178.245 176.094 0.091 0.000 1.051 105 V CA 2.345 64.732 62.300 0.145 0.000 1.018 105 V CB -1.120 30.846 31.823 0.239 0.000 0.641 105 V HN 0.300 nan 8.190 nan 0.000 0.445 106 Q N -0.368 119.485 119.800 0.088 0.000 2.096 106 Q HA -0.277 3.946 4.340 -0.196 0.000 0.204 106 Q C 2.299 178.321 176.000 0.036 0.000 0.982 106 Q CA 2.037 57.869 55.803 0.047 0.000 0.850 106 Q CB -0.264 28.490 28.738 0.027 0.000 0.901 106 Q HN 0.731 nan 8.270 nan 0.000 0.422 107 E N 0.849 121.083 120.200 0.057 0.000 2.047 107 E HA -0.167 4.065 4.350 -0.196 0.000 0.191 107 E C 1.963 178.568 176.600 0.008 0.000 0.987 107 E CA 0.675 57.122 56.400 0.078 0.000 0.799 107 E CB 0.007 29.808 29.700 0.169 0.000 0.752 107 E HN 0.309 nan 8.360 nan 0.000 0.449 108 L N 0.568 121.741 121.223 -0.083 0.000 2.083 108 L HA -0.230 3.992 4.340 -0.196 0.000 0.209 108 L C 2.650 179.472 176.870 -0.080 0.000 1.083 108 L CA 1.318 56.032 54.840 -0.209 0.000 0.752 108 L CB -0.292 41.625 42.059 -0.237 0.000 0.899 108 L HN 0.217 nan 8.230 nan 0.000 0.433 109 Q N -0.661 119.120 119.800 -0.031 0.000 2.172 109 Q HA -0.112 4.110 4.340 -0.196 0.000 0.200 109 Q C 2.429 178.430 176.000 0.003 0.000 0.964 109 Q CA 1.281 57.076 55.803 -0.014 0.000 0.855 109 Q CB -0.145 28.585 28.738 -0.013 0.000 0.918 109 Q HN 0.557 nan 8.270 nan 0.000 0.444 110 A N 0.695 123.524 122.820 0.016 0.000 1.929 110 A HA -0.117 4.086 4.320 -0.196 0.000 0.216 110 A C 1.581 179.194 177.584 0.048 0.000 1.176 110 A CA 1.070 53.125 52.037 0.031 0.000 0.628 110 A CB 0.205 19.229 19.000 0.039 0.000 0.816 110 A HN 0.198 nan 8.150 nan 0.000 0.444 111 Q N -1.065 118.774 119.800 0.066 0.000 2.084 111 Q HA 0.263 4.485 4.340 -0.196 0.000 0.230 111 Q C 0.187 176.277 176.000 0.149 0.000 0.806 111 Q CA 0.502 56.378 55.803 0.122 0.000 1.083 111 Q CB 0.833 29.689 28.738 0.197 0.000 1.208 111 Q HN 0.470 nan 8.270 nan 0.000 0.462 112 G N 1.281 110.113 108.800 0.055 0.000 2.600 112 G HA2 0.431 4.273 3.960 -0.196 0.000 0.303 112 G HA3 0.431 4.273 3.960 -0.196 0.000 0.303 112 G C -0.582 174.335 174.900 0.028 0.000 1.253 112 G CA -0.933 44.191 45.100 0.040 0.000 0.974 112 G HN 0.262 nan 8.290 nan 0.000 0.483 113 N N 0.846 119.561 118.700 0.026 0.000 2.468 113 N HA 0.264 4.886 4.740 -0.196 0.000 0.265 113 N C -1.916 173.599 175.510 0.008 0.000 1.199 113 N CA -0.937 52.124 53.050 0.018 0.000 0.928 113 N CB 1.680 40.177 38.487 0.018 0.000 1.059 113 N HN 0.066 nan 8.380 nan 0.000 0.467 114 P HA -0.166 nan 4.420 nan 0.000 0.217 114 P C 0.549 177.855 177.300 0.009 0.000 1.148 114 P CA 1.055 64.159 63.100 0.007 0.000 0.828 114 P CB 0.146 31.851 31.700 0.008 0.000 0.783 115 N N -1.299 117.409 118.700 0.012 0.000 2.453 115 N HA -0.044 4.579 4.740 -0.196 0.000 0.183 115 N C 0.803 176.326 175.510 0.021 0.000 1.041 115 N CA 0.203 53.263 53.050 0.017 0.000 0.900 115 N CB -0.665 37.832 38.487 0.017 0.000 0.961 115 N HN 0.213 nan 8.380 nan 0.000 0.443 116 M N 1.105 120.713 119.600 0.013 0.000 2.261 116 M HA -0.046 4.316 4.480 -0.196 0.000 0.350 116 M C -0.675 175.638 176.300 0.022 0.000 1.343 116 M CA 0.262 55.568 55.300 0.010 0.000 1.003 116 M CB 0.553 33.144 32.600 -0.014 0.000 1.848 116 M HN -0.284 nan 8.290 nan 0.000 0.456 117 V N 7.839 127.777 119.914 0.040 0.000 2.408 117 V HA 0.218 4.220 4.120 -0.196 0.000 0.267 117 V C 0.211 176.319 176.094 0.024 0.000 1.047 117 V CA -0.004 62.338 62.300 0.070 0.000 0.937 117 V CB 0.655 32.551 31.823 0.121 0.000 0.999 117 V HN 0.873 nan 8.190 nan 0.000 0.472 118 M N 4.640 124.244 119.600 0.005 0.000 2.268 118 M HA 0.698 5.060 4.480 -0.196 0.000 0.344 118 M C -0.102 176.053 176.300 -0.242 0.000 1.106 118 M CA -0.279 54.968 55.300 -0.089 0.000 1.010 118 M CB 1.889 34.451 32.600 -0.062 0.000 1.649 118 M HN 0.648 nan 8.290 nan 0.000 0.443 119 A N 3.479 126.054 122.820 -0.409 0.000 2.318 119 A HA 0.728 4.930 4.320 -0.196 0.000 0.317 119 A C -1.303 176.027 177.584 -0.423 0.000 1.159 119 A CA -0.663 50.875 52.037 -0.832 0.000 0.799 119 A CB 0.942 19.441 19.000 -0.835 0.000 1.194 119 A HN 0.771 nan 8.150 nan 0.000 0.479 120 L N 3.075 124.119 121.223 -0.298 0.000 2.259 120 L HA 0.633 4.855 4.340 -0.196 0.000 0.288 120 L C 0.412 177.360 176.870 0.130 0.000 1.051 120 L CA 0.093 54.986 54.840 0.088 0.000 0.824 120 L CB 0.798 43.063 42.059 0.343 0.000 1.206 120 L HN 0.745 nan 8.230 nan 0.000 0.429 121 A N 4.004 126.859 122.820 0.059 0.000 2.269 121 A HA 0.667 4.869 4.320 -0.196 0.000 0.302 121 A C 0.455 177.965 177.584 -0.124 0.000 1.266 121 A CA -0.016 51.977 52.037 -0.074 0.000 0.894 121 A CB 0.250 19.160 19.000 -0.149 0.000 1.147 121 A HN 0.829 nan 8.150 nan 0.000 0.537 122 G N 2.586 111.243 108.800 -0.237 0.000 2.607 122 G HA2 0.402 4.244 3.960 -0.196 0.000 0.332 122 G HA3 0.402 4.244 3.960 -0.196 0.000 0.332 122 G C -0.124 174.497 174.900 -0.465 0.000 1.046 122 G CA -0.399 44.305 45.100 -0.661 0.000 1.099 122 G HN 0.730 nan 8.290 nan 0.000 0.451 123 N N 1.229 119.651 118.700 -0.463 0.000 2.434 123 N HA 0.277 4.899 4.740 -0.196 0.000 0.266 123 N C 0.684 176.096 175.510 -0.163 0.000 1.223 123 N CA -0.497 52.416 53.050 -0.227 0.000 0.972 123 N CB 0.495 38.894 38.487 -0.147 0.000 1.207 123 N HN 0.468 nan 8.380 nan 0.000 0.525 124 K N -0.990 119.357 120.400 -0.088 0.000 3.117 124 K HA -0.182 4.020 4.320 -0.196 0.000 0.269 124 K C 0.535 177.107 176.600 -0.047 0.000 1.098 124 K CA 0.734 56.991 56.287 -0.050 0.000 0.785 124 K CB -2.375 30.106 32.500 -0.031 0.000 1.242 124 K HN 0.639 nan 8.250 nan 0.000 0.491 125 S N -0.010 115.656 115.700 -0.057 0.000 2.423 125 S HA -0.186 4.166 4.470 -0.196 0.000 0.231 125 S C 1.417 176.005 174.600 -0.020 0.000 1.014 125 S CA 1.447 59.623 58.200 -0.039 0.000 0.965 125 S CB -0.262 62.908 63.200 -0.050 0.000 0.785 125 S HN 0.572 nan 8.310 nan 0.000 0.495 126 D N 1.383 121.772 120.400 -0.018 0.000 2.309 126 D HA -0.067 4.455 4.640 -0.196 0.000 0.212 126 D C 0.443 176.741 176.300 -0.004 0.000 0.968 126 D CA 0.517 54.512 54.000 -0.009 0.000 0.882 126 D CB -0.563 40.232 40.800 -0.008 0.000 0.918 126 D HN 0.422 nan 8.370 nan 0.000 0.503 127 L N 1.243 122.463 121.223 -0.004 0.000 2.295 127 L HA 0.224 4.447 4.340 -0.196 0.000 0.288 127 L C 0.974 177.847 176.870 0.004 0.000 1.079 127 L CA -0.486 54.355 54.840 0.001 0.000 0.830 127 L CB 1.127 43.188 42.059 0.003 0.000 1.200 127 L HN 0.115 nan 8.230 nan 0.000 0.438 128 L N 1.612 122.838 121.223 0.005 0.000 2.116 128 L HA -0.009 4.213 4.340 -0.196 0.000 0.200 128 L C 1.504 178.379 176.870 0.008 0.000 1.084 128 L CA 0.687 55.531 54.840 0.007 0.000 0.766 128 L CB -0.186 41.876 42.059 0.006 0.000 0.930 128 L HN 0.552 nan 8.230 nan 0.000 0.453 129 D N 0.499 120.904 120.400 0.008 0.000 2.263 129 D HA -0.127 4.395 4.640 -0.196 0.000 0.208 129 D C 1.871 178.177 176.300 0.010 0.000 0.971 129 D CA 1.257 55.262 54.000 0.009 0.000 0.867 129 D CB 0.122 40.926 40.800 0.008 0.000 0.929 129 D HN 0.305 nan 8.370 nan 0.000 0.492 130 A N -0.242 122.585 122.820 0.012 0.000 2.220 130 A HA 0.085 4.287 4.320 -0.196 0.000 0.211 130 A C 1.261 178.857 177.584 0.019 0.000 1.176 130 A CA -0.264 51.782 52.037 0.015 0.000 0.834 130 A CB -0.063 18.947 19.000 0.016 0.000 0.868 130 A HN 0.037 nan 8.150 nan 0.000 0.488 131 R N 0.764 121.274 120.500 0.017 0.000 2.484 131 R HA 0.081 4.304 4.340 -0.196 0.000 0.293 131 R C 0.217 176.529 176.300 0.020 0.000 1.023 131 R CA 0.395 56.508 56.100 0.021 0.000 1.037 131 R CB 0.384 30.695 30.300 0.018 0.000 0.951 131 R HN 0.070 nan 8.270 nan 0.000 0.418 132 K N 3.073 123.489 120.400 0.027 0.000 2.464 132 K HA 0.144 4.346 4.320 -0.196 0.000 0.206 132 K C -0.403 176.194 176.600 -0.005 0.000 1.186 132 K CA 0.167 56.465 56.287 0.018 0.000 0.990 132 K CB 1.046 33.565 32.500 0.032 0.000 1.003 132 K HN 0.319 nan 8.250 nan 0.000 0.562 133 V N 3.568 123.477 119.914 -0.008 0.000 2.357 133 V HA 0.175 4.177 4.120 -0.196 0.000 0.284 133 V C 0.295 176.320 176.094 -0.116 0.000 1.018 133 V CA -0.923 61.306 62.300 -0.118 0.000 0.841 133 V CB 1.177 32.909 31.823 -0.152 0.000 0.991 133 V HN 0.275 nan 8.190 nan 0.000 0.437 134 T N 2.268 116.729 114.554 -0.155 0.000 2.918 134 T HA 0.440 4.672 4.350 -0.196 0.000 0.302 134 T C 1.359 175.969 174.700 -0.150 0.000 1.045 134 T CA 0.163 62.203 62.100 -0.101 0.000 1.114 134 T CB 1.653 70.478 68.868 -0.072 0.000 0.965 134 T HN 0.788 nan 8.240 nan 0.000 0.540 135 A N 1.118 123.923 122.820 -0.024 0.000 1.972 135 A HA -0.052 4.150 4.320 -0.196 0.000 0.219 135 A C 2.277 179.829 177.584 -0.054 0.000 1.169 135 A CA 1.676 53.741 52.037 0.047 0.000 0.635 135 A CB -0.964 18.175 19.000 0.233 0.000 0.810 135 A HN 1.055 nan 8.150 nan 0.000 0.446 136 E N -0.006 120.171 120.200 -0.038 0.000 2.031 136 E HA -0.262 3.970 4.350 -0.196 0.000 0.193 136 E C 1.339 177.896 176.600 -0.072 0.000 0.994 136 E CA 1.525 57.908 56.400 -0.028 0.000 0.800 136 E CB -0.198 29.497 29.700 -0.009 0.000 0.752 136 E HN 0.497 nan 8.360 nan 0.000 0.447 137 D N 0.256 120.581 120.400 -0.124 0.000 2.104 137 D HA -0.159 4.363 4.640 -0.196 0.000 0.194 137 D C 1.830 178.059 176.300 -0.117 0.000 0.994 137 D CA 1.665 55.603 54.000 -0.102 0.000 0.830 137 D CB -0.429 40.277 40.800 -0.157 0.000 0.959 137 D HN 0.340 nan 8.370 nan 0.000 0.452 138 A N 0.474 123.019 122.820 -0.458 0.000 1.858 138 A HA -0.235 3.967 4.320 -0.196 0.000 0.216 138 A C 2.157 179.505 177.584 -0.394 0.000 1.190 138 A CA 2.067 53.715 52.037 -0.648 0.000 0.617 138 A CB -0.781 17.298 19.000 -1.536 0.000 0.827 138 A HN 0.189 nan 8.150 nan 0.000 0.443 139 Q N -0.092 119.512 119.800 -0.327 0.000 2.061 139 Q HA -0.138 4.084 4.340 -0.196 0.000 0.204 139 Q C 1.992 178.040 176.000 0.080 0.000 0.984 139 Q CA 2.872 58.710 55.803 0.058 0.000 0.846 139 Q CB -1.135 27.696 28.738 0.154 0.000 0.902 139 Q HN 0.565 nan 8.270 nan 0.000 0.421 140 T N -0.039 114.544 114.554 0.049 0.000 2.652 140 T HA -0.206 4.026 4.350 -0.196 0.000 0.267 140 T C 1.388 176.134 174.700 0.077 0.000 1.039 140 T CA 1.543 63.678 62.100 0.060 0.000 1.153 140 T CB -0.859 68.039 68.868 0.051 0.000 0.863 140 T HN 0.446 nan 8.240 nan 0.000 0.428 141 Y N 2.070 122.376 120.300 0.010 0.000 2.102 141 Y HA -0.220 4.212 4.550 -0.198 0.000 0.280 141 Y C 2.583 178.496 175.900 0.022 0.000 1.178 141 Y CA 1.365 59.474 58.100 0.015 0.000 1.146 141 Y CB -0.738 37.746 38.460 0.040 0.000 0.968 141 Y HN 0.203 nan 8.280 nan 0.000 0.504 142 A N -0.540 122.369 122.820 0.149 0.000 1.902 142 A HA -0.246 3.956 4.320 -0.196 0.000 0.217 142 A C 2.099 179.702 177.584 0.032 0.000 1.181 142 A CA 1.830 53.935 52.037 0.113 0.000 0.623 142 A CB -0.793 18.349 19.000 0.237 0.000 0.818 142 A HN 0.534 nan 8.150 nan 0.000 0.443 143 Q N -0.123 119.704 119.800 0.045 0.000 2.084 143 Q HA -0.135 4.088 4.340 -0.196 0.000 0.202 143 Q C 1.739 177.721 176.000 -0.031 0.000 0.978 143 Q CA 2.070 57.891 55.803 0.030 0.000 0.844 143 Q CB -0.325 28.440 28.738 0.046 0.000 0.898 143 Q HN 0.748 nan 8.270 nan 0.000 0.426 144 E N -0.636 119.512 120.200 -0.087 0.000 2.418 144 E HA -0.010 4.222 4.350 -0.196 0.000 0.197 144 E C 0.424 176.915 176.600 -0.181 0.000 1.026 144 E CA 0.394 56.719 56.400 -0.125 0.000 0.862 144 E CB 0.222 29.839 29.700 -0.139 0.000 0.799 144 E HN 0.286 nan 8.360 nan 0.000 0.518 145 N N -0.874 117.691 118.700 -0.224 0.000 2.197 145 N HA 0.085 4.708 4.740 -0.196 0.000 0.228 145 N C 0.352 175.801 175.510 -0.102 0.000 1.212 145 N CA 0.655 53.569 53.050 -0.227 0.000 0.883 145 N CB 1.735 39.957 38.487 -0.443 0.000 1.107 145 N HN 0.175 nan 8.380 nan 0.000 0.519 146 G N 1.531 110.302 108.800 -0.048 0.000 2.143 146 G HA2 -0.258 3.584 3.960 -0.196 0.000 0.248 146 G HA3 -0.258 3.584 3.960 -0.196 0.000 0.248 146 G C 0.046 174.974 174.900 0.047 0.000 0.991 146 G CA 0.941 46.044 45.100 0.004 0.000 0.689 146 G HN 0.388 nan 8.290 nan 0.000 0.522 147 L N -2.405 118.853 121.223 0.057 0.000 2.235 147 L HA 1.035 5.257 4.340 -0.196 0.000 0.260 147 L C 0.215 177.205 176.870 0.200 0.000 1.025 147 L CA -1.950 52.950 54.840 0.100 0.000 0.836 147 L CB 1.112 43.182 42.059 0.019 0.000 1.395 147 L HN 0.339 nan 8.230 nan 0.000 0.443 148 F N -0.677 119.327 119.950 0.090 0.000 2.522 148 F HA 0.709 5.118 4.527 -0.196 0.000 0.324 148 F C -1.033 174.888 175.800 0.202 0.000 1.077 148 F CA -1.169 56.902 58.000 0.119 0.000 0.944 148 F CB 1.293 40.330 39.000 0.061 0.000 1.175 148 F HN 0.481 nan 8.300 nan 0.000 0.468 149 F N 5.135 125.180 119.950 0.157 0.000 2.436 149 F HA 0.698 5.106 4.527 -0.198 0.000 0.340 149 F C -1.121 174.776 175.800 0.162 0.000 1.113 149 F CA -0.882 57.180 58.000 0.103 0.000 1.022 149 F CB 1.354 40.447 39.000 0.156 0.000 1.128 149 F HN 0.527 nan 8.300 nan 0.000 0.466 150 M N 5.861 125.053 119.600 -0.680 0.000 2.213 150 M HA 0.230 4.592 4.480 -0.196 0.000 0.286 150 M C -1.110 174.701 176.300 -0.815 0.000 1.008 150 M CA -0.501 54.445 55.300 -0.590 0.000 0.937 150 M CB 2.368 34.883 32.600 -0.141 0.000 1.600 150 M HN 0.652 nan 8.290 nan 0.000 0.450 151 E N 2.390 122.140 120.200 -0.749 0.000 2.360 151 E HA 0.283 4.515 4.350 -0.196 0.000 0.269 151 E C -0.084 176.372 176.600 -0.240 0.000 1.022 151 E CA 0.129 56.270 56.400 -0.432 0.000 0.887 151 E CB 1.080 30.637 29.700 -0.238 0.000 0.990 151 E HN 0.603 nan 8.360 nan 0.000 0.426 152 T N -0.846 113.596 114.554 -0.187 0.000 2.916 152 T HA 0.521 4.753 4.350 -0.196 0.000 0.292 152 T C -0.422 174.231 174.700 -0.078 0.000 1.055 152 T CA -0.936 61.099 62.100 -0.110 0.000 1.009 152 T CB 1.899 70.710 68.868 -0.095 0.000 1.118 152 T HN 0.213 nan 8.240 nan 0.000 0.497 153 S N -0.350 115.327 115.700 -0.038 0.000 2.733 153 S HA 0.612 4.964 4.470 -0.196 0.000 0.294 153 S C 1.000 175.601 174.600 0.002 0.000 1.149 153 S CA -0.167 58.019 58.200 -0.023 0.000 1.034 153 S CB 0.850 64.038 63.200 -0.020 0.000 1.015 153 S HN 1.102 nan 8.310 nan 0.000 0.486 154 A N 4.966 127.790 122.820 0.007 0.000 1.929 154 A HA 0.034 4.236 4.320 -0.196 0.000 0.216 154 A C 2.006 179.601 177.584 0.018 0.000 1.176 154 A CA 1.277 53.328 52.037 0.025 0.000 0.628 154 A CB -0.434 18.584 19.000 0.029 0.000 0.816 154 A HN 0.806 nan 8.150 nan 0.000 0.444 155 K N -0.348 120.058 120.400 0.010 0.000 2.032 155 K HA -0.161 4.041 4.320 -0.196 0.000 0.209 155 K C 1.782 178.386 176.600 0.006 0.000 1.048 155 K CA 2.004 58.296 56.287 0.007 0.000 0.927 155 K CB -0.205 32.297 32.500 0.004 0.000 0.712 155 K HN 0.622 nan 8.250 nan 0.000 0.441 156 T N -3.285 111.271 114.554 0.004 0.000 3.069 156 T HA 0.390 4.622 4.350 -0.196 0.000 0.252 156 T C 0.869 175.573 174.700 0.007 0.000 1.053 156 T CA 0.450 62.552 62.100 0.003 0.000 0.964 156 T CB 0.627 69.494 68.868 -0.001 0.000 1.005 156 T HN 0.324 nan 8.240 nan 0.000 0.532 157 A N 0.707 123.535 122.820 0.014 0.000 3.383 157 A HA -0.168 4.034 4.320 -0.196 0.000 0.264 157 A C 0.695 178.297 177.584 0.029 0.000 1.154 157 A CA 0.954 53.008 52.037 0.027 0.000 1.179 157 A CB -2.880 16.133 19.000 0.022 0.000 1.133 157 A HN 0.653 nan 8.150 nan 0.000 0.933 158 T N 1.441 116.002 114.554 0.012 0.000 2.829 158 T HA 0.370 4.603 4.350 -0.196 0.000 0.293 158 T C 1.069 175.773 174.700 0.007 0.000 0.970 158 T CA 0.635 62.737 62.100 0.003 0.000 1.168 158 T CB 0.201 69.062 68.868 -0.013 0.000 0.911 158 T HN 0.769 nan 8.240 nan 0.000 0.535 159 N N 0.986 119.696 118.700 0.018 0.000 2.863 159 N HA -0.182 4.440 4.740 -0.196 0.000 0.245 159 N C 1.113 176.668 175.510 0.076 0.000 1.001 159 N CA 0.842 53.907 53.050 0.026 0.000 0.901 159 N CB -1.533 36.938 38.487 -0.026 0.000 1.124 159 N HN 0.473 nan 8.380 nan 0.000 0.582 160 V N 0.675 120.661 119.914 0.119 0.000 2.270 160 V HA -0.179 3.823 4.120 -0.196 0.000 0.245 160 V C 2.320 178.640 176.094 0.376 0.000 1.043 160 V CA 1.941 64.373 62.300 0.220 0.000 1.014 160 V CB -0.223 31.722 31.823 0.203 0.000 0.645 160 V HN 0.323 nan 8.190 nan 0.000 0.447 161 K N -0.139 120.478 120.400 0.362 0.000 2.057 161 K HA -0.224 3.978 4.320 -0.196 0.000 0.207 161 K C 2.203 179.117 176.600 0.524 0.000 1.049 161 K CA 1.830 58.434 56.287 0.527 0.000 0.931 161 K CB -0.192 32.502 32.500 0.324 0.000 0.714 161 K HN 0.451 nan 8.250 nan 0.000 0.440 162 E N 1.036 121.399 120.200 0.271 0.000 2.077 162 E HA -0.153 4.079 4.350 -0.196 0.000 0.193 162 E C 1.846 178.577 176.600 0.218 0.000 0.989 162 E CA 0.799 57.315 56.400 0.193 0.000 0.800 162 E CB -0.152 29.591 29.700 0.072 0.000 0.746 162 E HN 0.268 nan 8.360 nan 0.000 0.452 163 I N -0.310 120.353 120.570 0.154 0.000 2.226 163 I HA -0.279 3.773 4.170 -0.196 0.000 0.245 163 I C 1.430 177.521 176.117 -0.042 0.000 1.100 163 I CA 1.193 62.527 61.300 0.057 0.000 1.374 163 I CB 0.033 37.965 38.000 -0.114 0.000 1.057 163 I HN 0.059 nan 8.210 nan 0.000 0.413 164 F N -0.221 119.652 119.950 -0.129 0.000 2.186 164 F HA -0.219 4.187 4.527 -0.202 0.000 0.299 164 F C 2.153 177.970 175.800 0.029 0.000 1.090 164 F CA 1.514 59.343 58.000 -0.285 0.000 1.307 164 F CB -0.793 37.663 39.000 -0.906 0.000 1.019 164 F HN 0.042 nan 8.300 nan 0.000 0.489 165 Y N -0.041 120.412 120.300 0.256 0.000 2.181 165 Y HA -0.217 4.216 4.550 -0.194 0.000 0.288 165 Y C 2.443 178.416 175.900 0.121 0.000 1.146 165 Y CA 1.591 59.816 58.100 0.208 0.000 1.164 165 Y CB -0.485 38.069 38.460 0.157 0.000 0.982 165 Y HN -0.035 nan 8.280 nan 0.000 0.515 166 E N 0.312 120.635 120.200 0.205 0.000 2.150 166 E HA -0.137 4.095 4.350 -0.196 0.000 0.193 166 E C 1.948 178.564 176.600 0.026 0.000 0.985 166 E CA 0.991 57.390 56.400 -0.002 0.000 0.814 166 E CB -0.336 29.243 29.700 -0.203 0.000 0.752 166 E HN 0.293 nan 8.360 nan 0.000 0.466 167 I N 0.592 121.269 120.570 0.179 0.000 2.142 167 I HA -0.201 3.851 4.170 -0.196 0.000 0.240 167 I C 2.262 178.539 176.117 0.268 0.000 1.078 167 I CA 1.419 62.855 61.300 0.226 0.000 1.343 167 I CB -1.528 36.529 38.000 0.094 0.000 1.046 167 I HN 0.170 nan 8.210 nan 0.000 0.405 168 A N 0.465 123.493 122.820 0.345 0.000 1.972 168 A HA -0.204 3.998 4.320 -0.196 0.000 0.219 168 A C 2.454 180.090 177.584 0.087 0.000 1.169 168 A CA 1.148 53.305 52.037 0.201 0.000 0.635 168 A CB -0.554 18.492 19.000 0.076 0.000 0.810 168 A HN 0.254 nan 8.150 nan 0.000 0.446 169 R N 0.232 120.788 120.500 0.095 0.000 2.081 169 R HA -0.043 4.179 4.340 -0.196 0.000 0.235 169 R C 1.841 178.158 176.300 0.028 0.000 1.131 169 R CA 1.557 57.687 56.100 0.050 0.000 0.960 169 R CB -0.327 29.991 30.300 0.031 0.000 0.856 169 R HN 0.560 nan 8.270 nan 0.000 0.436 170 R N 0.061 120.582 120.500 0.036 0.000 2.299 170 R HA 0.169 4.391 4.340 -0.196 0.000 0.197 170 R C 0.351 176.682 176.300 0.052 0.000 0.971 170 R CA -0.141 55.978 56.100 0.031 0.000 1.030 170 R CB 0.043 30.364 30.300 0.034 0.000 0.932 170 R HN 0.109 nan 8.270 nan 0.000 0.477 171 L N 3.681 124.942 121.223 0.064 0.000 2.462 171 L HA 0.094 4.316 4.340 -0.196 0.000 0.272 171 L C -1.353 175.535 176.870 0.030 0.000 1.166 171 L CA -1.386 53.489 54.840 0.057 0.000 0.880 171 L CB -0.092 42.001 42.059 0.056 0.000 1.142 171 L HN -0.016 nan 8.230 nan 0.000 0.473 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.111 63.100 0.018 0.000 0.800 172 P CB 0.000 31.712 31.700 0.020 0.000 0.726