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 1edu_1_A DATA FIRST_RESID 2 DATA SEQUENCE NIVHNYSEAE IKVREATSND PWGPSSSLXS EIADLTYNVV AFSEIXSXIW DATA SEQUENCE KRLNDHGKNW RHVYKAXTLX EYLIKTGSER VSQQCKENXY AVQTLKDFQY DATA SEQUENCE VDRDGKDQGV NVREKAKQLV ALLRDEDRLR EERAHALKTK EKLAQTATA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.560 175.510 0.083 0.000 1.280 2 N CA 0.000 53.112 53.050 0.103 0.000 0.885 2 N CB 0.000 38.613 38.487 0.210 0.000 1.341 3 I N 1.158 121.763 120.570 0.058 0.000 6.521 3 I HA -0.248 3.934 4.170 0.020 0.000 0.126 3 I C -1.125 175.024 176.117 0.054 0.000 1.822 3 I CA 0.299 61.628 61.300 0.048 0.000 2.063 3 I CB -1.734 36.293 38.000 0.045 0.000 3.493 3 I HN -0.127 nan 8.210 nan 0.000 0.177 4 V N -0.857 119.085 119.914 0.046 0.000 3.120 4 V HA 0.337 4.469 4.120 0.020 0.000 0.303 4 V C 0.548 176.650 176.094 0.013 0.000 1.238 4 V CA -0.694 61.636 62.300 0.050 0.000 1.008 4 V CB 2.071 33.944 31.823 0.082 0.000 1.064 4 V HN 0.352 nan 8.190 nan 0.000 0.434 5 H N 2.441 121.472 119.070 -0.065 0.000 2.716 5 H HA 0.284 4.851 4.556 0.018 0.000 0.327 5 H C 0.747 175.971 175.328 -0.174 0.000 1.135 5 H CA 1.556 57.545 56.048 -0.098 0.000 1.611 5 H CB 0.000 29.729 29.762 -0.056 0.000 1.596 5 H HN 0.708 nan 8.280 nan 0.000 0.725 6 N N -0.043 118.420 118.700 -0.395 0.000 2.530 6 N HA 0.038 4.790 4.740 0.020 0.000 0.273 6 N C -0.928 174.494 175.510 -0.147 0.000 1.173 6 N CA -0.174 52.655 53.050 -0.369 0.000 0.967 6 N CB 0.628 39.013 38.487 -0.169 0.000 1.109 6 N HN 0.343 nan 8.380 nan 0.000 0.453 7 Y N 0.716 120.973 120.300 -0.072 0.000 2.480 7 Y HA -0.038 4.522 4.550 0.016 0.000 0.338 7 Y C 1.477 177.365 175.900 -0.020 0.000 1.220 7 Y CA -0.662 57.415 58.100 -0.039 0.000 1.430 7 Y CB 0.569 39.003 38.460 -0.044 0.000 1.311 7 Y HN 0.496 nan 8.280 nan 0.000 0.575 8 S N 1.045 116.850 115.700 0.176 0.000 2.624 8 S HA 0.085 4.567 4.470 0.020 0.000 0.263 8 S C 0.875 175.517 174.600 0.069 0.000 1.287 8 S CA -0.872 57.385 58.200 0.094 0.000 0.990 8 S CB 1.147 64.390 63.200 0.072 0.000 0.950 8 S HN 0.691 nan 8.310 nan 0.000 0.561 9 E N 0.894 121.121 120.200 0.044 0.000 2.110 9 E HA -0.108 4.254 4.350 0.020 0.000 0.193 9 E C 2.300 178.900 176.600 0.000 0.000 0.988 9 E CA 1.470 57.884 56.400 0.024 0.000 0.804 9 E CB -0.939 28.774 29.700 0.022 0.000 0.745 9 E HN 0.785 nan 8.360 nan 0.000 0.458 10 A N 1.292 124.113 122.820 0.003 0.000 1.902 10 A HA -0.206 4.126 4.320 0.020 0.000 0.217 10 A C 2.040 179.587 177.584 -0.061 0.000 1.181 10 A CA 1.547 53.572 52.037 -0.020 0.000 0.623 10 A CB -0.419 18.578 19.000 -0.005 0.000 0.818 10 A HN 0.218 nan 8.150 nan 0.000 0.443 11 E N -0.358 119.806 120.200 -0.060 0.000 2.106 11 E HA -0.120 4.242 4.350 0.020 0.000 0.192 11 E C 1.857 178.307 176.600 -0.249 0.000 0.984 11 E CA 1.082 57.392 56.400 -0.151 0.000 0.806 11 E CB -0.267 29.374 29.700 -0.099 0.000 0.750 11 E HN 0.693 nan 8.360 nan 0.000 0.458 12 I N 1.248 121.723 120.570 -0.158 0.000 2.226 12 I HA -0.284 3.899 4.170 0.020 0.000 0.245 12 I C 2.242 178.283 176.117 -0.126 0.000 1.100 12 I CA 1.205 62.414 61.300 -0.151 0.000 1.374 12 I CB -0.158 37.820 38.000 -0.036 0.000 1.057 12 I HN 0.033 nan 8.210 nan 0.000 0.413 13 K N 0.280 120.624 120.400 -0.092 0.000 2.057 13 K HA -0.130 4.202 4.320 0.020 0.000 0.207 13 K C 2.074 178.608 176.600 -0.110 0.000 1.049 13 K CA 1.231 57.470 56.287 -0.080 0.000 0.931 13 K CB -0.228 32.236 32.500 -0.059 0.000 0.714 13 K HN 0.149 nan 8.250 nan 0.000 0.440 14 V N 1.499 121.328 119.914 -0.141 0.000 2.295 14 V HA -0.249 3.883 4.120 0.020 0.000 0.246 14 V C 2.233 178.214 176.094 -0.189 0.000 1.049 14 V CA 1.687 63.886 62.300 -0.167 0.000 1.024 14 V CB -0.477 31.232 31.823 -0.190 0.000 0.648 14 V HN 0.283 nan 8.190 nan 0.000 0.447 15 R N -0.195 120.167 120.500 -0.229 0.000 2.081 15 R HA -0.207 4.145 4.340 0.020 0.000 0.235 15 R C 2.395 178.604 176.300 -0.151 0.000 1.131 15 R CA 1.786 57.742 56.100 -0.241 0.000 0.960 15 R CB -0.320 29.786 30.300 -0.323 0.000 0.856 15 R HN 0.676 nan 8.270 nan 0.000 0.436 16 E N 0.816 120.954 120.200 -0.104 0.000 2.051 16 E HA -0.175 4.187 4.350 0.020 0.000 0.192 16 E C 1.887 178.481 176.600 -0.009 0.000 0.991 16 E CA 1.182 57.564 56.400 -0.029 0.000 0.799 16 E CB -0.063 29.629 29.700 -0.012 0.000 0.748 16 E HN 0.353 nan 8.360 nan 0.000 0.449 17 A N 0.326 123.114 122.820 -0.053 0.000 2.070 17 A HA -0.121 4.212 4.320 0.020 0.000 0.220 17 A C 2.061 179.600 177.584 -0.075 0.000 1.159 17 A CA 1.836 53.840 52.037 -0.056 0.000 0.656 17 A CB -0.517 18.422 19.000 -0.102 0.000 0.800 17 A HN 0.442 nan 8.150 nan 0.000 0.453 18 T N -1.796 112.691 114.554 -0.111 0.000 3.228 18 T HA 0.334 4.696 4.350 0.020 0.000 0.278 18 T C 0.457 175.101 174.700 -0.094 0.000 1.014 18 T CA 0.332 62.352 62.100 -0.133 0.000 0.904 18 T CB -0.751 68.000 68.868 -0.195 0.000 1.110 18 T HN 0.477 nan 8.240 nan 0.000 0.541 19 S N 1.279 116.929 115.700 -0.085 0.000 2.568 19 S HA 0.069 4.551 4.470 0.020 0.000 0.282 19 S C 0.300 174.805 174.600 -0.158 0.000 1.338 19 S CA -0.614 57.546 58.200 -0.067 0.000 1.045 19 S CB 0.038 63.191 63.200 -0.079 0.000 0.873 19 S HN 0.580 nan 8.310 nan 0.000 0.516 20 N N 2.169 120.780 118.700 -0.148 0.000 3.103 20 N HA 0.053 4.805 4.740 0.020 0.000 0.305 20 N C -1.100 174.083 175.510 -0.544 0.000 1.232 20 N CA -0.164 52.595 53.050 -0.485 0.000 1.190 20 N CB -0.219 37.826 38.487 -0.737 0.000 1.461 20 N HN 0.542 nan 8.380 nan 0.000 0.538 21 D N 0.655 120.606 120.400 -0.749 0.000 2.601 21 D HA 0.197 4.849 4.640 0.020 0.000 0.230 21 D C -2.330 173.379 176.300 -0.985 0.000 1.106 21 D CA -1.428 51.917 54.000 -1.092 0.000 0.873 21 D CB 2.152 41.664 40.800 -2.146 0.000 1.515 21 D HN 0.229 nan 8.370 nan 0.000 0.468 22 P HA 0.070 nan 4.420 nan 0.000 0.262 22 P C -1.009 176.316 177.300 0.041 0.000 1.647 22 P CA 0.034 63.004 63.100 -0.216 0.000 0.865 22 P CB -0.945 30.738 31.700 -0.029 0.000 1.834 23 W N -1.632 119.638 121.300 -0.050 0.000 3.363 23 W HA 0.662 5.334 4.660 0.020 0.000 0.306 23 W C -0.678 175.828 176.519 -0.022 0.000 1.253 23 W CA -1.336 55.995 57.345 -0.023 0.000 1.195 23 W CB 0.163 29.608 29.460 -0.025 0.000 1.366 23 W HN -0.032 nan 8.180 nan 0.000 0.551 24 G N 1.564 110.525 108.800 0.269 0.000 2.580 24 G HA2 0.660 4.632 3.960 0.020 0.000 0.278 24 G HA3 0.660 4.632 3.960 0.020 0.000 0.278 24 G C -2.641 172.372 174.900 0.188 0.000 1.212 24 G CA -1.522 43.681 45.100 0.172 0.000 0.939 24 G HN 0.384 nan 8.290 nan 0.000 0.513 25 P HA 0.217 nan 4.420 nan 0.000 0.275 25 P C 0.109 177.397 177.300 -0.020 0.000 1.227 25 P CA -0.359 62.753 63.100 0.019 0.000 0.781 25 P CB 1.148 32.803 31.700 -0.074 0.000 0.906 26 S N 1.004 116.682 115.700 -0.037 0.000 2.580 26 S HA 0.147 4.629 4.470 0.020 0.000 0.274 26 S C 1.176 175.695 174.600 -0.135 0.000 1.329 26 S CA -0.228 57.932 58.200 -0.065 0.000 1.036 26 S CB 0.590 63.752 63.200 -0.064 0.000 0.919 26 S HN 0.287 nan 8.310 nan 0.000 0.515 27 S N 2.025 117.654 115.700 -0.118 0.000 2.382 27 S HA -0.123 4.359 4.470 0.020 0.000 0.228 27 S C 2.283 176.792 174.600 -0.151 0.000 1.027 27 S CA 1.392 59.493 58.200 -0.166 0.000 0.991 27 S CB -0.725 62.455 63.200 -0.034 0.000 0.823 27 S HN 0.974 nan 8.310 nan 0.000 0.469 28 S N 1.358 117.007 115.700 -0.084 0.000 2.368 28 S HA -0.022 4.460 4.470 0.020 0.000 0.225 28 S C 0.951 175.506 174.600 -0.075 0.000 1.030 28 S CA 0.276 58.443 58.200 -0.055 0.000 0.999 28 S CB -0.638 62.539 63.200 -0.038 0.000 0.844 28 S HN 0.329 nan 8.310 nan 0.000 0.459 32 E N 1.395 121.615 120.200 0.034 0.000 2.072 32 E HA -0.007 4.355 4.350 0.020 0.000 0.191 32 E C 1.675 178.305 176.600 0.049 0.000 0.985 32 E CA 1.631 58.053 56.400 0.037 0.000 0.801 32 E CB -0.171 29.533 29.700 0.006 0.000 0.750 32 E HN 0.590 nan 8.360 nan 0.000 0.452 33 I N 1.336 121.920 120.570 0.024 0.000 2.286 33 I HA -0.247 3.936 4.170 0.020 0.000 0.248 33 I C 2.597 178.759 176.117 0.075 0.000 1.115 33 I CA 0.815 62.127 61.300 0.021 0.000 1.392 33 I CB -0.356 37.626 38.000 -0.030 0.000 1.065 33 I HN 0.070 nan 8.210 nan 0.000 0.418 34 A N 0.674 123.580 122.820 0.143 0.000 1.908 34 A HA -0.246 4.086 4.320 0.020 0.000 0.218 34 A C 1.978 179.692 177.584 0.217 0.000 1.181 34 A CA 2.064 54.211 52.037 0.183 0.000 0.627 34 A CB -0.582 18.585 19.000 0.278 0.000 0.818 34 A HN 0.344 nan 8.150 nan 0.000 0.445 35 D N 0.040 120.572 120.400 0.220 0.000 2.144 35 D HA -0.106 4.546 4.640 0.020 0.000 0.199 35 D C 1.844 178.304 176.300 0.267 0.000 0.984 35 D CA 0.970 55.130 54.000 0.266 0.000 0.834 35 D CB -0.303 40.582 40.800 0.142 0.000 0.955 35 D HN 0.467 nan 8.370 nan 0.000 0.465 36 L N 0.925 122.244 121.223 0.160 0.000 2.275 36 L HA -0.098 4.255 4.340 0.020 0.000 0.215 36 L C 2.391 179.342 176.870 0.135 0.000 1.119 36 L CA 1.168 56.084 54.840 0.126 0.000 0.790 36 L CB -0.629 41.472 42.059 0.070 0.000 0.919 36 L HN 0.118 nan 8.230 nan 0.000 0.443 37 T N -4.320 110.299 114.554 0.107 0.000 3.051 37 T HA -0.179 4.183 4.350 0.020 0.000 0.269 37 T C 1.333 176.025 174.700 -0.014 0.000 1.127 37 T CA 0.821 62.981 62.100 0.100 0.000 1.107 37 T CB -0.412 68.468 68.868 0.019 0.000 0.898 37 T HN 0.315 nan 8.240 nan 0.000 0.517 38 Y N 1.085 121.443 120.300 0.097 0.000 2.482 38 Y HA 0.331 4.894 4.550 0.021 0.000 0.270 38 Y C 1.291 177.213 175.900 0.037 0.000 1.152 38 Y CA -0.624 57.498 58.100 0.037 0.000 1.292 38 Y CB 0.111 38.583 38.460 0.020 0.000 1.070 38 Y HN 0.228 nan 8.280 nan 0.000 0.528 39 N N 0.921 119.731 118.700 0.185 0.000 2.408 39 N HA -0.013 4.739 4.740 0.020 0.000 0.257 39 N C 1.201 176.790 175.510 0.131 0.000 1.064 39 N CA 0.176 53.307 53.050 0.134 0.000 0.952 39 N CB 1.639 40.196 38.487 0.117 0.000 1.093 39 N HN 0.146 nan 8.380 nan 0.000 0.490 40 V N 4.772 124.742 119.914 0.094 0.000 2.380 40 V HA -0.237 3.895 4.120 0.020 0.000 0.251 40 V C 1.815 177.990 176.094 0.136 0.000 1.063 40 V CA 1.956 64.309 62.300 0.090 0.000 1.055 40 V CB -0.045 31.807 31.823 0.049 0.000 0.657 40 V HN 0.586 nan 8.190 nan 0.000 0.455 41 V N 0.185 120.164 119.914 0.109 0.000 2.323 41 V HA -0.098 4.034 4.120 0.020 0.000 0.244 41 V C 2.784 178.943 176.094 0.108 0.000 1.041 41 V CA 1.858 64.218 62.300 0.100 0.000 1.025 41 V CB -1.231 30.636 31.823 0.073 0.000 0.656 41 V HN 0.620 nan 8.190 nan 0.000 0.451 42 A N -0.252 122.630 122.820 0.104 0.000 1.940 42 A HA -0.253 4.079 4.320 0.020 0.000 0.219 42 A C 2.104 179.735 177.584 0.079 0.000 1.176 42 A CA 2.011 54.095 52.037 0.079 0.000 0.631 42 A CB -0.769 18.276 19.000 0.075 0.000 0.814 42 A HN 0.534 nan 8.150 nan 0.000 0.446 43 F N 1.494 121.443 119.950 -0.001 0.000 2.065 43 F HA -0.230 4.304 4.527 0.011 0.000 0.298 43 F C 2.547 178.345 175.800 -0.002 0.000 1.112 43 F CA 2.133 60.122 58.000 -0.019 0.000 1.212 43 F CB -0.503 38.481 39.000 -0.026 0.000 0.975 43 F HN 0.204 nan 8.300 nan 0.000 0.476 44 S N 0.116 115.844 115.700 0.048 0.000 2.368 44 S HA -0.213 4.270 4.470 0.020 0.000 0.225 44 S C 1.787 176.335 174.600 -0.086 0.000 1.030 44 S CA 1.610 59.792 58.200 -0.030 0.000 0.999 44 S CB -0.467 62.798 63.200 0.108 0.000 0.844 44 S HN 0.547 nan 8.310 nan 0.000 0.459 45 E N 0.655 120.830 120.200 -0.042 0.000 2.077 45 E HA -0.032 4.330 4.350 0.020 0.000 0.193 45 E C 0.774 177.312 176.600 -0.103 0.000 0.989 45 E CA 0.485 56.863 56.400 -0.037 0.000 0.800 45 E CB -0.246 29.455 29.700 0.001 0.000 0.746 45 E HN 0.455 nan 8.360 nan 0.000 0.452 51 W N 2.984 124.220 121.300 -0.106 0.000 2.363 51 W HA -0.088 4.581 4.660 0.016 0.000 0.296 51 W C 2.283 178.758 176.519 -0.073 0.000 1.212 51 W CA 1.145 58.443 57.345 -0.079 0.000 1.260 51 W CB -0.047 29.377 29.460 -0.059 0.000 1.131 51 W HN -0.000 nan 8.180 nan 0.000 0.530 52 K N -0.119 120.360 120.400 0.131 0.000 2.062 52 K HA -0.079 4.254 4.320 0.020 0.000 0.205 52 K C 2.114 178.698 176.600 -0.027 0.000 1.051 52 K CA 0.760 57.077 56.287 0.050 0.000 0.941 52 K CB -0.232 32.279 32.500 0.019 0.000 0.719 52 K HN -0.092 nan 8.250 nan 0.000 0.440 53 R N 0.974 121.412 120.500 -0.104 0.000 2.148 53 R HA -0.006 4.346 4.340 0.020 0.000 0.227 53 R C 2.090 178.325 176.300 -0.108 0.000 1.103 53 R CA 0.891 56.878 56.100 -0.187 0.000 0.983 53 R CB -0.404 29.732 30.300 -0.274 0.000 0.874 53 R HN 0.253 nan 8.270 nan 0.000 0.451 54 L N 0.681 121.868 121.223 -0.060 0.000 2.376 54 L HA -0.063 4.289 4.340 0.020 0.000 0.219 54 L C 0.841 177.705 176.870 -0.010 0.000 1.133 54 L CA 0.306 55.127 54.840 -0.032 0.000 0.816 54 L CB -0.286 41.793 42.059 0.033 0.000 0.933 54 L HN 0.002 nan 8.230 nan 0.000 0.449 55 N N 1.023 119.728 118.700 0.009 0.000 2.807 55 N HA 0.085 4.837 4.740 0.020 0.000 0.259 55 N C -1.125 174.350 175.510 -0.059 0.000 1.149 55 N CA 0.312 53.359 53.050 -0.004 0.000 1.042 55 N CB -0.126 38.395 38.487 0.056 0.000 1.367 55 N HN 0.095 nan 8.380 nan 0.000 0.516 56 D N 0.443 120.724 120.400 -0.197 0.000 2.665 56 D HA 0.349 5.001 4.640 0.020 0.000 0.287 56 D C -1.201 174.861 176.300 -0.398 0.000 1.266 56 D CA -0.287 53.611 54.000 -0.170 0.000 0.830 56 D CB 1.129 41.956 40.800 0.044 0.000 1.356 56 D HN 0.473 nan 8.370 nan 0.000 0.437 57 H N -1.218 117.983 119.070 0.220 0.000 2.977 57 H HA 0.558 5.125 4.556 0.020 0.000 0.350 57 H C 0.988 176.368 175.328 0.087 0.000 1.238 57 H CA -0.038 56.136 56.048 0.210 0.000 1.124 57 H CB 1.281 31.081 29.762 0.063 0.000 1.866 57 H HN 0.556 nan 8.280 nan 0.000 0.550 58 G N 1.053 109.902 108.800 0.083 0.000 2.698 58 G HA2 -0.498 3.474 3.960 0.020 0.000 0.346 58 G HA3 -0.498 3.474 3.960 0.020 0.000 0.346 58 G C 1.276 175.641 174.900 -0.893 0.000 1.287 58 G CA 1.582 46.504 45.100 -0.297 0.000 0.990 58 G HN 0.908 nan 8.290 nan 0.000 0.545 59 K N 0.518 120.447 120.400 -0.785 0.000 2.362 59 K HA -0.053 4.279 4.320 0.020 0.000 0.202 59 K C 1.251 177.703 176.600 -0.246 0.000 1.045 59 K CA 1.859 57.852 56.287 -0.489 0.000 0.936 59 K CB -0.161 32.268 32.500 -0.119 0.000 0.747 59 K HN 0.326 nan 8.250 nan 0.000 0.467 60 N N 1.248 119.831 118.700 -0.194 0.000 2.295 60 N HA -0.005 4.747 4.740 0.020 0.000 0.221 60 N C 0.738 176.130 175.510 -0.196 0.000 1.129 60 N CA 0.137 53.032 53.050 -0.259 0.000 0.836 60 N CB -0.126 38.268 38.487 -0.156 0.000 1.040 60 N HN 0.512 nan 8.380 nan 0.000 0.494 61 W N 1.044 122.257 121.300 -0.145 0.000 2.364 61 W HA -0.086 4.586 4.660 0.020 0.000 0.281 61 W C 1.006 177.454 176.519 -0.118 0.000 1.219 61 W CA 0.171 57.465 57.345 -0.085 0.000 1.220 61 W CB -0.762 28.738 29.460 0.067 0.000 1.127 61 W HN 0.057 nan 8.180 nan 0.000 0.556 62 R N -0.040 119.803 120.500 -1.094 0.000 2.096 62 R HA -0.127 4.225 4.340 0.020 0.000 0.235 62 R C 2.211 178.303 176.300 -0.346 0.000 1.127 62 R CA 1.859 57.389 56.100 -0.950 0.000 0.968 62 R CB -0.888 28.761 30.300 -1.085 0.000 0.861 62 R HN 0.408 nan 8.270 nan 0.000 0.440 63 H N -0.431 118.427 119.070 -0.352 0.000 2.319 63 H HA -0.133 4.437 4.556 0.022 0.000 0.299 63 H C 2.156 177.366 175.328 -0.196 0.000 1.092 63 H CA 1.450 57.354 56.048 -0.241 0.000 1.302 63 H CB 0.208 29.857 29.762 -0.189 0.000 1.373 63 H HN -0.017 nan 8.280 nan 0.000 0.497 64 V N 0.181 120.068 119.914 -0.046 0.000 2.307 64 V HA -0.287 3.845 4.120 0.020 0.000 0.245 64 V C 2.034 178.064 176.094 -0.106 0.000 1.045 64 V CA 1.883 64.106 62.300 -0.128 0.000 1.024 64 V CB -0.736 30.910 31.823 -0.295 0.000 0.651 64 V HN 0.418 nan 8.190 nan 0.000 0.449 65 Y N 1.192 121.400 120.300 -0.154 0.000 2.181 65 Y HA -0.216 4.347 4.550 0.021 0.000 0.288 65 Y C 2.508 178.354 175.900 -0.089 0.000 1.146 65 Y CA 1.845 59.903 58.100 -0.070 0.000 1.164 65 Y CB -0.154 38.356 38.460 0.084 0.000 0.982 65 Y HN 0.163 nan 8.280 nan 0.000 0.515 66 K N 0.291 120.645 120.400 -0.076 0.000 2.155 66 K HA 0.043 4.375 4.320 0.020 0.000 0.203 66 K C 1.253 177.742 176.600 -0.186 0.000 1.052 66 K CA 0.431 56.635 56.287 -0.138 0.000 0.948 66 K CB -0.315 32.124 32.500 -0.101 0.000 0.728 66 K HN 0.269 nan 8.250 nan 0.000 0.448 73 Y N 2.454 122.704 120.300 -0.084 0.000 2.145 73 Y HA -0.074 4.487 4.550 0.019 0.000 0.286 73 Y C 2.027 177.898 175.900 -0.048 0.000 1.145 73 Y CA 2.320 60.387 58.100 -0.056 0.000 1.148 73 Y CB 0.021 38.447 38.460 -0.057 0.000 0.981 73 Y HN 0.123 nan 8.280 nan 0.000 0.507 74 L N -0.528 120.760 121.223 0.108 0.000 2.141 74 L HA -0.211 4.141 4.340 0.020 0.000 0.209 74 L C 2.346 179.185 176.870 -0.051 0.000 1.094 74 L CA 1.138 55.993 54.840 0.026 0.000 0.763 74 L CB -0.523 41.535 42.059 -0.000 0.000 0.908 74 L HN 0.301 nan 8.230 nan 0.000 0.437 75 I N 0.004 120.540 120.570 -0.057 0.000 2.226 75 I HA -0.294 3.889 4.170 0.020 0.000 0.245 75 I C 2.381 178.460 176.117 -0.064 0.000 1.100 75 I CA 1.547 62.817 61.300 -0.049 0.000 1.374 75 I CB -0.121 37.855 38.000 -0.041 0.000 1.057 75 I HN 0.221 nan 8.210 nan 0.000 0.413 76 K N -0.487 119.849 120.400 -0.107 0.000 2.262 76 K HA 0.040 4.373 4.320 0.020 0.000 0.200 76 K C 1.420 177.917 176.600 -0.171 0.000 1.049 76 K CA 1.281 57.492 56.287 -0.126 0.000 0.979 76 K CB 0.176 32.590 32.500 -0.143 0.000 0.773 76 K HN 0.300 nan 8.250 nan 0.000 0.474 77 T N -0.863 113.536 114.554 -0.259 0.000 2.975 77 T HA 0.143 4.505 4.350 0.020 0.000 0.261 77 T C 0.778 175.442 174.700 -0.059 0.000 0.984 77 T CA -0.186 61.767 62.100 -0.246 0.000 0.911 77 T CB 0.951 69.447 68.868 -0.620 0.000 1.127 77 T HN 0.229 nan 8.240 nan 0.000 0.514 78 G N 1.250 110.020 108.800 -0.049 0.000 2.606 78 G HA2 0.490 4.462 3.960 0.020 0.000 0.262 78 G HA3 0.490 4.462 3.960 0.020 0.000 0.262 78 G C -0.201 174.595 174.900 -0.175 0.000 1.394 78 G CA -0.440 44.634 45.100 -0.043 0.000 1.044 78 G HN 0.233 nan 8.290 nan 0.000 0.553 79 S N -1.131 114.221 115.700 -0.581 0.000 2.563 79 S HA -0.008 4.474 4.470 0.020 0.000 0.284 79 S C 1.340 175.813 174.600 -0.212 0.000 1.331 79 S CA 0.281 58.086 58.200 -0.660 0.000 1.047 79 S CB 0.416 63.122 63.200 -0.823 0.000 0.859 79 S HN 0.548 nan 8.310 nan 0.000 0.514 80 E N 2.830 122.961 120.200 -0.115 0.000 2.265 80 E HA -0.142 4.220 4.350 0.020 0.000 0.196 80 E C 2.022 178.590 176.600 -0.053 0.000 0.996 80 E CA 0.766 57.135 56.400 -0.050 0.000 0.832 80 E CB -0.027 29.661 29.700 -0.020 0.000 0.756 80 E HN 0.613 nan 8.360 nan 0.000 0.491 81 R N 0.331 120.751 120.500 -0.133 0.000 2.193 81 R HA -0.103 4.249 4.340 0.020 0.000 0.229 81 R C 2.270 178.648 176.300 0.131 0.000 1.110 81 R CA 0.713 56.729 56.100 -0.140 0.000 0.988 81 R CB -0.194 29.747 30.300 -0.597 0.000 0.871 81 R HN 0.058 nan 8.270 nan 0.000 0.458 82 V N 0.877 120.899 119.914 0.180 0.000 2.270 82 V HA -0.272 3.860 4.120 0.020 0.000 0.245 82 V C 2.470 178.636 176.094 0.119 0.000 1.043 82 V CA 2.269 64.698 62.300 0.215 0.000 1.014 82 V CB -0.568 31.306 31.823 0.085 0.000 0.645 82 V HN 0.455 nan 8.190 nan 0.000 0.447 83 S N -0.131 115.607 115.700 0.063 0.000 2.399 83 S HA -0.305 4.177 4.470 0.020 0.000 0.231 83 S C 1.930 176.578 174.600 0.080 0.000 1.022 83 S CA 1.663 59.895 58.200 0.054 0.000 0.983 83 S CB -0.481 62.735 63.200 0.026 0.000 0.803 83 S HN 0.523 nan 8.310 nan 0.000 0.480 84 Q N 1.798 121.646 119.800 0.079 0.000 2.050 84 Q HA -0.109 4.243 4.340 0.020 0.000 0.202 84 Q C 2.284 178.359 176.000 0.126 0.000 0.980 84 Q CA 2.174 58.025 55.803 0.080 0.000 0.840 84 Q CB -0.726 28.041 28.738 0.048 0.000 0.898 84 Q HN 0.808 nan 8.270 nan 0.000 0.424 85 Q N -1.332 118.584 119.800 0.194 0.000 2.167 85 Q HA -0.130 4.222 4.340 0.020 0.000 0.202 85 Q C 2.043 178.215 176.000 0.287 0.000 0.970 85 Q CA 1.596 57.551 55.803 0.253 0.000 0.855 85 Q CB -0.174 28.783 28.738 0.366 0.000 0.911 85 Q HN 0.533 nan 8.270 nan 0.000 0.438 86 C N 0.711 120.177 119.300 0.275 0.000 2.446 86 C HA -0.074 4.398 4.460 0.020 0.000 0.277 86 C C 2.393 177.507 174.990 0.207 0.000 1.275 86 C CA 0.889 60.094 59.018 0.312 0.000 1.727 86 C CB -0.620 27.229 27.740 0.181 0.000 2.010 86 C HN 0.518 nan 8.230 nan 0.000 0.486 87 K N 0.786 121.268 120.400 0.137 0.000 2.097 87 K HA -0.148 4.185 4.320 0.020 0.000 0.206 87 K C 1.840 178.492 176.600 0.087 0.000 1.049 87 K CA 1.350 57.695 56.287 0.097 0.000 0.933 87 K CB -0.224 32.319 32.500 0.071 0.000 0.717 87 K HN 0.616 nan 8.250 nan 0.000 0.442 88 E N 0.489 120.743 120.200 0.090 0.000 2.204 88 E HA -0.058 4.304 4.350 0.020 0.000 0.194 88 E C 0.480 177.103 176.600 0.038 0.000 0.989 88 E CA 0.559 56.995 56.400 0.060 0.000 0.824 88 E CB 0.072 29.809 29.700 0.062 0.000 0.756 88 E HN 0.286 nan 8.360 nan 0.000 0.477 92 A N 0.117 122.918 122.820 -0.032 0.000 2.067 92 A HA 0.058 4.390 4.320 0.020 0.000 0.219 92 A C 1.646 179.259 177.584 0.048 0.000 1.158 92 A CA 2.169 54.158 52.037 -0.080 0.000 0.661 92 A CB -0.694 18.141 19.000 -0.275 0.000 0.801 92 A HN 0.301 nan 8.150 nan 0.000 0.452 93 V N -0.997 118.968 119.914 0.086 0.000 2.575 93 V HA -0.166 3.966 4.120 0.020 0.000 0.242 93 V C 2.386 178.482 176.094 0.003 0.000 1.045 93 V CA 1.505 63.869 62.300 0.107 0.000 1.065 93 V CB -0.774 31.129 31.823 0.134 0.000 0.717 93 V HN 0.564 nan 8.190 nan 0.000 0.467 94 Q N 0.705 120.474 119.800 -0.052 0.000 2.170 94 Q HA -0.201 4.151 4.340 0.020 0.000 0.203 94 Q C 2.364 178.286 176.000 -0.130 0.000 0.976 94 Q CA 2.138 57.894 55.803 -0.077 0.000 0.858 94 Q CB -0.378 28.320 28.738 -0.067 0.000 0.907 94 Q HN 0.861 nan 8.270 nan 0.000 0.433 95 T N -0.933 113.464 114.554 -0.261 0.000 2.833 95 T HA -0.112 4.250 4.350 0.020 0.000 0.269 95 T C 1.735 176.420 174.700 -0.025 0.000 1.054 95 T CA 0.761 62.734 62.100 -0.211 0.000 1.135 95 T CB -0.304 68.390 68.868 -0.291 0.000 0.869 95 T HN 0.197 nan 8.240 nan 0.000 0.466 96 L N 0.274 121.503 121.223 0.009 0.000 2.362 96 L HA 0.040 4.392 4.340 0.020 0.000 0.219 96 L C 2.685 179.621 176.870 0.110 0.000 1.134 96 L CA 1.003 55.895 54.840 0.088 0.000 0.807 96 L CB -0.467 41.614 42.059 0.037 0.000 0.927 96 L HN 0.292 nan 8.230 nan 0.000 0.447 97 K N -0.419 120.018 120.400 0.061 0.000 2.360 97 K HA -0.157 4.175 4.320 0.020 0.000 0.201 97 K C 0.647 177.300 176.600 0.088 0.000 1.046 97 K CA 0.887 57.214 56.287 0.066 0.000 0.945 97 K CB -0.012 32.510 32.500 0.036 0.000 0.750 97 K HN 0.101 nan 8.250 nan 0.000 0.464 98 D N -0.453 120.007 120.400 0.102 0.000 2.571 98 D HA 0.052 4.704 4.640 0.020 0.000 0.239 98 D C -0.901 175.477 176.300 0.131 0.000 1.267 98 D CA -0.547 53.510 54.000 0.094 0.000 0.823 98 D CB 0.097 40.929 40.800 0.054 0.000 1.056 98 D HN -0.033 nan 8.370 nan 0.000 0.494 99 F N 1.733 121.711 119.950 0.047 0.000 2.572 99 F HA 0.237 4.776 4.527 0.020 0.000 0.370 99 F C 0.124 175.970 175.800 0.077 0.000 1.103 99 F CA 0.486 58.530 58.000 0.073 0.000 1.286 99 F CB 0.434 39.482 39.000 0.081 0.000 1.105 99 F HN -0.129 nan 8.300 nan 0.000 0.583 100 Q N 5.216 124.694 119.800 -0.538 0.000 2.375 100 Q HA 0.379 4.731 4.340 0.020 0.000 0.271 100 Q C -2.005 173.791 176.000 -0.340 0.000 1.074 100 Q CA -1.046 54.586 55.803 -0.285 0.000 0.808 100 Q CB 2.920 31.567 28.738 -0.152 0.000 1.327 100 Q HN 0.722 nan 8.270 nan 0.000 0.441 101 Y N 0.936 121.106 120.300 -0.217 0.000 2.262 101 Y HA 0.283 4.846 4.550 0.021 0.000 0.317 101 Y C -2.088 173.732 175.900 -0.133 0.000 1.230 101 Y CA -0.593 57.422 58.100 -0.143 0.000 1.166 101 Y CB 0.876 39.332 38.460 -0.006 0.000 1.254 101 Y HN 0.392 nan 8.280 nan 0.000 0.405 102 V N 6.650 126.134 119.914 -0.717 0.000 2.384 102 V HA 0.302 4.434 4.120 0.020 0.000 0.287 102 V C -0.330 175.195 176.094 -0.949 0.000 1.020 102 V CA -0.671 61.247 62.300 -0.636 0.000 0.850 102 V CB 1.414 33.041 31.823 -0.326 0.000 0.987 102 V HN 0.802 nan 8.190 nan 0.000 0.436 103 D N 4.494 124.376 120.400 -0.864 0.000 2.393 103 D HA 0.113 4.766 4.640 0.020 0.000 0.246 103 D C 0.963 177.123 176.300 -0.234 0.000 1.275 103 D CA -0.481 53.192 54.000 -0.544 0.000 0.979 103 D CB 0.694 41.392 40.800 -0.169 0.000 1.101 103 D HN 0.329 nan 8.370 nan 0.000 0.505 104 R N -0.789 119.666 120.500 -0.075 0.000 2.328 104 R HA -0.021 4.331 4.340 0.020 0.000 0.207 104 R C 0.165 176.438 176.300 -0.046 0.000 1.056 104 R CA 0.659 56.734 56.100 -0.041 0.000 1.016 104 R CB -0.098 30.208 30.300 0.011 0.000 0.872 104 R HN 0.464 nan 8.270 nan 0.000 0.471 105 D N -0.724 119.642 120.400 -0.058 0.000 2.349 105 D HA 0.092 4.745 4.640 0.020 0.000 0.214 105 D C 1.086 177.343 176.300 -0.072 0.000 1.063 105 D CA 0.577 54.548 54.000 -0.049 0.000 0.847 105 D CB 1.011 41.792 40.800 -0.031 0.000 0.933 105 D HN 0.358 nan 8.370 nan 0.000 0.513 106 G N 1.464 110.200 108.800 -0.108 0.000 2.159 106 G HA2 -0.248 3.724 3.960 0.020 0.000 0.256 106 G HA3 -0.248 3.724 3.960 0.020 0.000 0.256 106 G C 0.244 175.060 174.900 -0.140 0.000 0.977 106 G CA -0.173 44.855 45.100 -0.119 0.000 0.652 106 G HN 0.113 nan 8.290 nan 0.000 0.531 107 K N 1.193 121.498 120.400 -0.158 0.000 2.297 107 K HA 0.312 4.644 4.320 0.020 0.000 0.286 107 K C -0.504 175.946 176.600 -0.249 0.000 1.053 107 K CA -0.624 55.562 56.287 -0.167 0.000 0.940 107 K CB 1.387 33.806 32.500 -0.135 0.000 1.019 107 K HN 0.211 nan 8.250 nan 0.000 0.475 108 D N 3.543 123.812 120.400 -0.219 0.000 2.402 108 D HA 0.015 4.667 4.640 0.020 0.000 0.235 108 D C 0.473 176.595 176.300 -0.297 0.000 1.226 108 D CA 0.024 53.879 54.000 -0.242 0.000 0.918 108 D CB 0.766 41.470 40.800 -0.160 0.000 1.043 108 D HN 0.207 nan 8.370 nan 0.000 0.506 109 Q N 2.277 121.821 119.800 -0.428 0.000 2.250 109 Q HA 0.062 4.414 4.340 0.020 0.000 0.200 109 Q C 1.949 177.655 176.000 -0.491 0.000 0.941 109 Q CA 0.606 55.973 55.803 -0.727 0.000 0.872 109 Q CB -0.164 27.741 28.738 -1.389 0.000 0.965 109 Q HN 0.606 nan 8.270 nan 0.000 0.480 110 G N 0.930 109.654 108.800 -0.127 0.000 2.432 110 G HA2 -0.212 3.760 3.960 0.020 0.000 0.219 110 G HA3 -0.212 3.760 3.960 0.020 0.000 0.219 110 G C 1.533 176.511 174.900 0.130 0.000 1.135 110 G CA 0.866 46.096 45.100 0.217 0.000 0.767 110 G HN 0.303 nan 8.290 nan 0.000 0.550 111 V N 1.213 121.126 119.914 -0.001 0.000 2.469 111 V HA -0.190 3.942 4.120 0.020 0.000 0.251 111 V C 2.369 178.475 176.094 0.021 0.000 1.064 111 V CA 2.272 64.578 62.300 0.009 0.000 1.066 111 V CB -0.372 31.431 31.823 -0.033 0.000 0.667 111 V HN 0.367 nan 8.190 nan 0.000 0.461 112 N N -0.305 118.375 118.700 -0.034 0.000 2.270 112 N HA -0.068 4.684 4.740 0.020 0.000 0.181 112 N C 1.685 177.305 175.510 0.183 0.000 1.016 112 N CA 1.519 54.577 53.050 0.013 0.000 0.870 112 N CB -0.019 38.365 38.487 -0.172 0.000 0.979 112 N HN 0.448 nan 8.380 nan 0.000 0.431 113 V N 1.851 121.864 119.914 0.165 0.000 2.358 113 V HA -0.146 3.986 4.120 0.020 0.000 0.246 113 V C 2.359 178.535 176.094 0.137 0.000 1.047 113 V CA 1.341 63.756 62.300 0.191 0.000 1.035 113 V CB -0.325 31.457 31.823 -0.068 0.000 0.658 113 V HN 0.243 nan 8.190 nan 0.000 0.452 114 R N 0.030 120.622 120.500 0.152 0.000 2.083 114 R HA -0.225 4.127 4.340 0.020 0.000 0.237 114 R C 2.353 178.705 176.300 0.087 0.000 1.137 114 R CA 1.831 58.005 56.100 0.124 0.000 0.951 114 R CB -0.371 30.000 30.300 0.117 0.000 0.851 114 R HN 0.489 nan 8.270 nan 0.000 0.434 115 E N 1.349 121.601 120.200 0.088 0.000 2.077 115 E HA -0.201 4.161 4.350 0.020 0.000 0.193 115 E C 1.853 178.496 176.600 0.071 0.000 0.989 115 E CA 1.605 58.048 56.400 0.072 0.000 0.800 115 E CB -0.014 29.728 29.700 0.070 0.000 0.746 115 E HN 0.163 nan 8.360 nan 0.000 0.452 116 K N -0.450 120.010 120.400 0.099 0.000 2.057 116 K HA -0.098 4.234 4.320 0.020 0.000 0.207 116 K C 2.032 178.639 176.600 0.011 0.000 1.049 116 K CA 1.259 57.575 56.287 0.049 0.000 0.931 116 K CB -0.293 32.216 32.500 0.016 0.000 0.714 116 K HN 0.174 nan 8.250 nan 0.000 0.440 117 A N 1.686 124.520 122.820 0.023 0.000 1.902 117 A HA -0.218 4.114 4.320 0.020 0.000 0.217 117 A C 2.060 179.656 177.584 0.020 0.000 1.181 117 A CA 1.885 53.930 52.037 0.013 0.000 0.623 117 A CB -0.555 18.462 19.000 0.028 0.000 0.818 117 A HN 0.421 nan 8.150 nan 0.000 0.443 118 K N -0.908 119.511 120.400 0.030 0.000 2.032 118 K HA -0.220 4.112 4.320 0.020 0.000 0.209 118 K C 2.138 178.751 176.600 0.021 0.000 1.048 118 K CA 1.690 57.994 56.287 0.027 0.000 0.927 118 K CB -0.177 32.342 32.500 0.032 0.000 0.712 118 K HN 0.407 nan 8.250 nan 0.000 0.441 119 Q N 0.543 120.354 119.800 0.019 0.000 2.119 119 Q HA -0.136 4.216 4.340 0.020 0.000 0.201 119 Q C 2.131 178.135 176.000 0.006 0.000 0.972 119 Q CA 0.832 56.643 55.803 0.013 0.000 0.847 119 Q CB -0.318 28.428 28.738 0.014 0.000 0.903 119 Q HN 0.296 nan 8.270 nan 0.000 0.433 120 L N 0.137 121.360 121.223 0.000 0.000 2.056 120 L HA -0.096 4.257 4.340 0.020 0.000 0.207 120 L C 2.159 179.034 176.870 0.008 0.000 1.078 120 L CA 1.180 56.017 54.840 -0.006 0.000 0.749 120 L CB -0.540 41.506 42.059 -0.022 0.000 0.901 120 L HN -0.074 nan 8.230 nan 0.000 0.433 121 V N 0.005 119.929 119.914 0.016 0.000 2.343 121 V HA -0.294 3.838 4.120 0.020 0.000 0.247 121 V C 2.793 178.900 176.094 0.023 0.000 1.051 121 V CA 1.601 63.916 62.300 0.025 0.000 1.036 121 V CB -1.240 30.599 31.823 0.026 0.000 0.654 121 V HN 0.601 nan 8.190 nan 0.000 0.451 122 A N -0.175 122.656 122.820 0.018 0.000 1.908 122 A HA -0.230 4.102 4.320 0.020 0.000 0.218 122 A C 2.171 179.764 177.584 0.014 0.000 1.181 122 A CA 2.245 54.292 52.037 0.016 0.000 0.627 122 A CB -0.603 18.405 19.000 0.013 0.000 0.818 122 A HN 0.474 nan 8.150 nan 0.000 0.445 123 L N -0.358 120.871 121.223 0.010 0.000 2.017 123 L HA -0.078 4.274 4.340 0.020 0.000 0.208 123 L C 2.218 179.096 176.870 0.013 0.000 1.073 123 L CA 1.739 56.584 54.840 0.007 0.000 0.745 123 L CB -0.499 41.560 42.059 -0.000 0.000 0.894 123 L HN 0.379 nan 8.230 nan 0.000 0.432 124 L N -0.685 120.548 121.223 0.018 0.000 2.191 124 L HA -0.134 4.218 4.340 0.020 0.000 0.212 124 L C 2.382 179.270 176.870 0.030 0.000 1.103 124 L CA 0.994 55.850 54.840 0.027 0.000 0.769 124 L CB -0.367 41.715 42.059 0.039 0.000 0.908 124 L HN 0.270 nan 8.230 nan 0.000 0.438 125 R N -1.130 119.386 120.500 0.027 0.000 2.317 125 R HA 0.042 4.394 4.340 0.020 0.000 0.208 125 R C 0.070 176.383 176.300 0.022 0.000 0.914 125 R CA 0.044 56.160 56.100 0.027 0.000 1.060 125 R CB 0.084 30.401 30.300 0.028 0.000 1.015 125 R HN 0.073 nan 8.270 nan 0.000 0.498 126 D N 1.220 121.631 120.400 0.019 0.000 2.477 126 D HA 0.050 4.702 4.640 0.020 0.000 0.239 126 D C 0.653 176.963 176.300 0.016 0.000 1.102 126 D CA -0.098 53.911 54.000 0.016 0.000 0.901 126 D CB 0.938 41.745 40.800 0.013 0.000 1.026 126 D HN -0.124 nan 8.370 nan 0.000 0.515 127 E N 1.963 122.173 120.200 0.016 0.000 2.097 127 E HA -0.174 4.188 4.350 0.020 0.000 0.196 127 E C 0.857 177.466 176.600 0.016 0.000 1.000 127 E CA 1.130 57.540 56.400 0.016 0.000 0.804 127 E CB 0.317 30.026 29.700 0.015 0.000 0.740 127 E HN 0.568 nan 8.360 nan 0.000 0.454 128 D N 0.072 120.482 120.400 0.015 0.000 2.117 128 D HA -0.108 4.544 4.640 0.020 0.000 0.197 128 D C 2.085 178.397 176.300 0.020 0.000 0.987 128 D CA 0.756 54.766 54.000 0.017 0.000 0.829 128 D CB -0.256 40.553 40.800 0.016 0.000 0.961 128 D HN 0.099 nan 8.370 nan 0.000 0.460 129 R N -0.114 120.396 120.500 0.017 0.000 2.081 129 R HA -0.111 4.242 4.340 0.020 0.000 0.235 129 R C 2.229 178.540 176.300 0.019 0.000 1.131 129 R CA 0.515 56.624 56.100 0.016 0.000 0.960 129 R CB -0.456 29.849 30.300 0.008 0.000 0.856 129 R HN 0.132 nan 8.270 nan 0.000 0.436 130 L N 1.404 122.637 121.223 0.016 0.000 2.042 130 L HA -0.204 4.148 4.340 0.020 0.000 0.210 130 L C 2.124 179.006 176.870 0.019 0.000 1.076 130 L CA 1.771 56.619 54.840 0.014 0.000 0.749 130 L CB -0.318 41.748 42.059 0.012 0.000 0.893 130 L HN 0.036 nan 8.230 nan 0.000 0.432 131 R N -0.594 119.919 120.500 0.022 0.000 2.081 131 R HA -0.149 4.204 4.340 0.020 0.000 0.235 131 R C 2.103 178.427 176.300 0.040 0.000 1.131 131 R CA 1.699 57.813 56.100 0.023 0.000 0.960 131 R CB -0.387 29.924 30.300 0.018 0.000 0.856 131 R HN 0.546 nan 8.270 nan 0.000 0.436 132 E N 0.466 120.704 120.200 0.063 0.000 2.047 132 E HA -0.156 4.206 4.350 0.020 0.000 0.191 132 E C 1.964 178.691 176.600 0.210 0.000 0.987 132 E CA 0.760 57.243 56.400 0.138 0.000 0.799 132 E CB 0.040 29.815 29.700 0.127 0.000 0.752 132 E HN 0.294 nan 8.360 nan 0.000 0.449 133 E N 0.881 121.142 120.200 0.101 0.000 2.110 133 E HA -0.167 4.195 4.350 0.020 0.000 0.193 133 E C 2.099 178.737 176.600 0.063 0.000 0.988 133 E CA 0.821 57.263 56.400 0.070 0.000 0.804 133 E CB -0.137 29.570 29.700 0.011 0.000 0.745 133 E HN 0.227 nan 8.360 nan 0.000 0.458 134 R N 0.426 120.946 120.500 0.033 0.000 2.075 134 R HA -0.053 4.299 4.340 0.020 0.000 0.232 134 R C 2.416 178.716 176.300 -0.001 0.000 1.126 134 R CA 1.148 57.248 56.100 -0.000 0.000 0.963 134 R CB -0.315 29.983 30.300 -0.004 0.000 0.858 134 R HN 0.100 nan 8.270 nan 0.000 0.435 135 A N 0.887 123.707 122.820 -0.000 0.000 1.883 135 A HA -0.200 4.132 4.320 0.020 0.000 0.217 135 A C 1.844 179.368 177.584 -0.101 0.000 1.186 135 A CA 1.389 53.385 52.037 -0.069 0.000 0.624 135 A CB -0.763 18.164 19.000 -0.121 0.000 0.822 135 A HN 0.349 nan 8.150 nan 0.000 0.444 136 H N -0.680 118.376 119.070 -0.023 0.000 2.353 136 H HA -0.037 4.531 4.556 0.020 0.000 0.300 136 H C 2.562 177.871 175.328 -0.033 0.000 1.090 136 H CA 1.443 57.478 56.048 -0.022 0.000 1.327 136 H CB -0.284 29.468 29.762 -0.017 0.000 1.383 136 H HN 0.551 nan 8.280 nan 0.000 0.508 137 A N 1.135 123.992 122.820 0.062 0.000 1.898 137 A HA -0.080 4.252 4.320 0.020 0.000 0.216 137 A C 2.663 180.212 177.584 -0.057 0.000 1.181 137 A CA 0.782 52.798 52.037 -0.033 0.000 0.620 137 A CB -0.778 18.152 19.000 -0.115 0.000 0.819 137 A HN 0.240 nan 8.150 nan 0.000 0.442 138 L N -0.747 120.448 121.223 -0.047 0.000 2.083 138 L HA -0.188 4.164 4.340 0.020 0.000 0.209 138 L C 2.531 179.388 176.870 -0.022 0.000 1.083 138 L CA 1.571 56.389 54.840 -0.037 0.000 0.752 138 L CB -0.374 41.669 42.059 -0.028 0.000 0.899 138 L HN 0.361 nan 8.230 nan 0.000 0.433 139 K N -0.762 119.622 120.400 -0.025 0.000 2.097 139 K HA -0.106 4.227 4.320 0.020 0.000 0.205 139 K C 2.065 178.669 176.600 0.006 0.000 1.050 139 K CA 1.608 57.884 56.287 -0.020 0.000 0.938 139 K CB -0.209 32.266 32.500 -0.042 0.000 0.718 139 K HN 0.234 nan 8.250 nan 0.000 0.442 140 T N 1.296 115.861 114.554 0.019 0.000 2.777 140 T HA -0.146 4.216 4.350 0.020 0.000 0.266 140 T C 1.780 176.508 174.700 0.047 0.000 1.040 140 T CA 1.245 63.368 62.100 0.038 0.000 1.141 140 T CB -0.023 68.875 68.868 0.050 0.000 0.868 140 T HN 0.258 nan 8.240 nan 0.000 0.444 141 K N 0.957 121.382 120.400 0.042 0.000 2.097 141 K HA -0.121 4.211 4.320 0.020 0.000 0.206 141 K C 2.256 178.885 176.600 0.048 0.000 1.049 141 K CA 1.374 57.704 56.287 0.071 0.000 0.933 141 K CB -0.035 32.504 32.500 0.066 0.000 0.717 141 K HN 0.368 nan 8.250 nan 0.000 0.442 142 E N 0.735 120.950 120.200 0.025 0.000 2.051 142 E HA -0.218 4.144 4.350 0.020 0.000 0.192 142 E C 1.996 178.605 176.600 0.016 0.000 0.991 142 E CA 1.343 57.751 56.400 0.014 0.000 0.799 142 E CB 0.076 29.776 29.700 0.000 0.000 0.748 142 E HN 0.211 nan 8.360 nan 0.000 0.449 143 K N 0.356 120.767 120.400 0.019 0.000 2.057 143 K HA -0.188 4.144 4.320 0.020 0.000 0.207 143 K C 2.282 178.896 176.600 0.023 0.000 1.049 143 K CA 1.118 57.416 56.287 0.019 0.000 0.931 143 K CB -0.172 32.341 32.500 0.021 0.000 0.714 143 K HN 0.121 nan 8.250 nan 0.000 0.440 144 L N 1.063 122.307 121.223 0.034 0.000 2.042 144 L HA -0.113 4.239 4.340 0.020 0.000 0.210 144 L C 2.163 179.050 176.870 0.028 0.000 1.076 144 L CA 2.180 57.042 54.840 0.037 0.000 0.749 144 L CB -0.716 41.378 42.059 0.058 0.000 0.893 144 L HN 0.208 nan 8.230 nan 0.000 0.432 145 A N -0.589 122.248 122.820 0.028 0.000 2.067 145 A HA -0.181 4.151 4.320 0.020 0.000 0.219 145 A C 1.915 179.506 177.584 0.012 0.000 1.158 145 A CA 1.429 53.478 52.037 0.020 0.000 0.661 145 A CB -0.565 18.447 19.000 0.020 0.000 0.801 145 A HN 0.759 nan 8.150 nan 0.000 0.452 146 Q N -0.159 119.647 119.800 0.011 0.000 2.198 146 Q HA 0.171 4.523 4.340 0.020 0.000 0.209 146 Q C 0.085 176.089 176.000 0.006 0.000 0.848 146 Q CA 0.486 56.293 55.803 0.006 0.000 0.974 146 Q CB -0.769 27.971 28.738 0.004 0.000 1.115 146 Q HN 0.345 nan 8.270 nan 0.000 0.494 147 T N -1.748 112.811 114.554 0.008 0.000 2.771 147 T HA 0.828 5.190 4.350 0.020 0.000 0.281 147 T C 0.123 174.826 174.700 0.004 0.000 0.982 147 T CA -0.514 61.590 62.100 0.007 0.000 0.978 147 T CB 1.624 70.498 68.868 0.010 0.000 0.930 147 T HN 0.324 nan 8.240 nan 0.000 0.447 148 A N 3.710 126.531 122.820 0.002 0.000 2.332 148 A HA 0.615 4.947 4.320 0.020 0.000 0.258 148 A C 1.112 178.695 177.584 -0.002 0.000 1.087 148 A CA -0.648 51.389 52.037 -0.001 0.000 0.802 148 A CB -0.182 18.817 19.000 -0.002 0.000 1.042 148 A HN 0.949 nan 8.150 nan 0.000 0.489 149 T N 0.584 115.135 114.554 -0.005 0.000 4.339 149 T HA 0.422 4.784 4.350 0.020 0.000 0.431 149 T C 0.836 175.531 174.700 -0.008 0.000 1.117 149 T CA 0.702 62.797 62.100 -0.008 0.000 1.020 149 T CB -0.060 68.801 68.868 -0.012 0.000 1.522 149 T HN 1.242 nan 8.240 nan 0.000 0.494 150 A N 0.000 122.814 122.820 -0.010 0.000 2.254 150 A HA 0.000 4.332 4.320 0.020 0.000 0.244 150 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 150 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486