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 2oqo_1_A DATA FIRST_RESID 57 DATA SEQUENCE TIGIQKRFYV SIDKIPEHVI NAFVATEDRN FWHHFGIDPV AIVRAAIVNX DATA SEQUENCE XXXXXVQGGS TITQQLAKNL FLTRERTLER KIKEALLAIK IERTFDKKKI DATA SEQUENCE MELYLNQIYL GSGAYGVEAA AQVYFGKHVW ELSLDEAALL AALPKAPAKY DATA SEQUENCE NPFYHPERAL QRRNLVLKRM LEEGYITPEQ YEEAVNK 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 57 T HA 0.000 nan 4.350 nan 0.000 0.228 57 T C 0.000 174.672 174.700 -0.047 0.000 1.109 57 T CA 0.000 62.069 62.100 -0.051 0.000 1.349 57 T CB 0.000 68.837 68.868 -0.051 0.000 0.612 58 I N 1.097 121.633 120.570 -0.057 0.000 2.686 58 I HA 0.559 4.728 4.170 -0.001 0.000 0.295 58 I C -0.078 176.001 176.117 -0.064 0.000 1.114 58 I CA -0.402 60.868 61.300 -0.051 0.000 1.038 58 I CB 2.223 40.196 38.000 -0.044 0.000 1.238 58 I HN 0.760 nan 8.210 nan 0.000 0.420 59 G N 5.163 113.924 108.800 -0.064 0.000 2.788 59 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.249 59 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.249 59 G C 0.326 175.170 174.900 -0.093 0.000 1.008 59 G CA 0.123 45.173 45.100 -0.084 0.000 1.220 59 G HN 0.866 nan 8.290 nan 0.000 0.506 60 I N 0.654 121.169 120.570 -0.091 0.000 2.264 60 I HA -0.241 3.929 4.170 -0.001 0.000 0.248 60 I C 2.390 178.446 176.117 -0.102 0.000 1.111 60 I CA 2.245 63.515 61.300 -0.050 0.000 1.382 60 I CB 0.057 38.059 38.000 0.003 0.000 1.060 60 I HN 0.711 nan 8.210 nan 0.000 0.418 61 Q N 0.272 119.873 119.800 -0.332 0.000 2.369 61 Q HA -0.128 4.211 4.340 -0.001 0.000 0.206 61 Q C 1.131 177.066 176.000 -0.109 0.000 0.963 61 Q CA 0.815 56.337 55.803 -0.468 0.000 0.894 61 Q CB 0.078 28.438 28.738 -0.629 0.000 0.965 61 Q HN 0.490 nan 8.270 nan 0.000 0.475 62 K N -0.065 120.289 120.400 -0.076 0.000 2.498 62 K HA 0.186 4.505 4.320 -0.001 0.000 0.207 62 K C 1.027 177.605 176.600 -0.038 0.000 1.033 62 K CA -0.289 55.987 56.287 -0.019 0.000 1.138 62 K CB 0.506 32.979 32.500 -0.045 0.000 0.860 62 K HN 0.074 nan 8.250 nan 0.000 0.490 63 R N 0.494 120.963 120.500 -0.052 0.000 2.147 63 R HA -0.089 4.250 4.340 -0.001 0.000 0.225 63 R C 0.078 176.128 176.300 -0.416 0.000 1.120 63 R CA 1.555 57.482 56.100 -0.289 0.000 0.891 63 R CB -0.119 30.067 30.300 -0.189 0.000 0.822 63 R HN 0.014 nan 8.270 nan 0.000 0.433 64 F N -1.115 118.893 119.950 0.098 0.000 2.482 64 F HA 0.325 4.851 4.527 -0.002 0.000 0.331 64 F C -0.507 175.377 175.800 0.139 0.000 1.115 64 F CA -1.040 57.030 58.000 0.116 0.000 0.955 64 F CB 1.042 40.099 39.000 0.094 0.000 1.136 64 F HN 0.017 nan 8.300 nan 0.000 0.452 65 Y N 2.732 123.155 120.300 0.204 0.000 2.364 65 Y HA 0.729 5.278 4.550 -0.002 0.000 0.340 65 Y C -1.455 174.533 175.900 0.147 0.000 0.975 65 Y CA -1.124 57.054 58.100 0.130 0.000 1.089 65 Y CB 1.790 40.287 38.460 0.063 0.000 1.192 65 Y HN 0.537 nan 8.280 nan 0.000 0.454 66 V N 6.413 126.272 119.914 -0.091 0.000 2.709 66 V HA 0.533 4.653 4.120 -0.001 0.000 0.308 66 V C -0.826 175.259 176.094 -0.014 0.000 1.062 66 V CA -0.386 61.965 62.300 0.084 0.000 0.901 66 V CB 1.884 33.803 31.823 0.161 0.000 1.003 66 V HN 0.934 nan 8.190 nan 0.000 0.425 67 S N 5.446 121.222 115.700 0.126 0.000 2.579 67 S HA 0.172 4.641 4.470 -0.001 0.000 0.275 67 S C 1.090 175.721 174.600 0.051 0.000 1.345 67 S CA 0.198 58.467 58.200 0.116 0.000 1.031 67 S CB 1.029 64.293 63.200 0.108 0.000 0.892 67 S HN 0.982 nan 8.310 nan 0.000 0.529 68 I N 1.701 122.301 120.570 0.049 0.000 2.315 68 I HA -0.209 3.961 4.170 -0.001 0.000 0.251 68 I C 1.647 177.792 176.117 0.047 0.000 1.125 68 I CA 2.002 63.329 61.300 0.045 0.000 1.392 68 I CB -0.643 37.402 38.000 0.075 0.000 1.065 68 I HN 0.920 nan 8.210 nan 0.000 0.424 69 D N -0.591 119.830 120.400 0.036 0.000 2.350 69 D HA -0.178 4.462 4.640 -0.001 0.000 0.216 69 D C 1.651 177.950 176.300 -0.003 0.000 0.968 69 D CA 1.065 55.073 54.000 0.013 0.000 0.894 69 D CB -0.421 40.377 40.800 -0.002 0.000 0.909 69 D HN 0.352 nan 8.370 nan 0.000 0.520 70 K N -0.224 120.183 120.400 0.012 0.000 2.358 70 K HA 0.259 4.578 4.320 -0.001 0.000 0.197 70 K C 0.077 176.777 176.600 0.166 0.000 1.025 70 K CA -0.178 56.119 56.287 0.017 0.000 1.104 70 K CB 0.921 33.381 32.500 -0.067 0.000 0.855 70 K HN 0.236 nan 8.250 nan 0.000 0.531 71 I N 3.165 123.804 120.570 0.116 0.000 2.315 71 I HA 0.179 4.348 4.170 -0.001 0.000 0.291 71 I C -2.326 173.846 176.117 0.091 0.000 1.006 71 I CA -2.531 58.840 61.300 0.118 0.000 1.265 71 I CB 1.029 39.062 38.000 0.054 0.000 1.387 71 I HN -0.234 nan 8.210 nan 0.000 0.475 72 P HA 0.023 nan 4.420 nan 0.000 0.267 72 P C 0.363 177.681 177.300 0.030 0.000 1.200 72 P CA -0.053 63.082 63.100 0.058 0.000 0.772 72 P CB 0.609 32.356 31.700 0.079 0.000 0.855 73 E N 0.764 120.940 120.200 -0.041 0.000 2.153 73 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 73 E C 1.487 178.082 176.600 -0.009 0.000 0.988 73 E CA 1.043 57.412 56.400 -0.053 0.000 0.811 73 E CB -0.224 29.407 29.700 -0.116 0.000 0.746 73 E HN 0.550 nan 8.360 nan 0.000 0.466 74 H N -0.019 119.055 119.070 0.007 0.000 2.421 74 H HA -0.081 4.474 4.556 -0.001 0.000 0.298 74 H C 2.232 177.573 175.328 0.021 0.000 1.087 74 H CA 0.863 56.912 56.048 0.003 0.000 1.330 74 H CB -0.239 29.527 29.762 0.006 0.000 1.388 74 H HN 0.023 nan 8.280 nan 0.000 0.526 75 V N 0.936 120.959 119.914 0.182 0.000 2.244 75 V HA -0.202 3.917 4.120 -0.001 0.000 0.244 75 V C 2.677 178.924 176.094 0.256 0.000 1.042 75 V CA 1.541 63.968 62.300 0.210 0.000 1.006 75 V CB -0.536 31.389 31.823 0.171 0.000 0.641 75 V HN 0.255 nan 8.190 nan 0.000 0.446 76 I N 0.615 121.271 120.570 0.143 0.000 2.151 76 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 76 I C 2.262 178.425 176.117 0.077 0.000 1.080 76 I CA 2.286 63.653 61.300 0.112 0.000 1.339 76 I CB -0.702 37.366 38.000 0.112 0.000 1.039 76 I HN 0.428 nan 8.210 nan 0.000 0.409 77 N N 0.614 119.285 118.700 -0.048 0.000 2.166 77 N HA -0.162 4.578 4.740 -0.001 0.000 0.186 77 N C 1.970 177.429 175.510 -0.086 0.000 1.019 77 N CA 1.102 53.955 53.050 -0.329 0.000 0.856 77 N CB -0.185 37.976 38.487 -0.543 0.000 0.993 77 N HN 0.362 nan 8.380 nan 0.000 0.426 78 A N 0.787 123.627 122.820 0.033 0.000 1.877 78 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 78 A C 1.827 179.387 177.584 -0.041 0.000 1.186 78 A CA 1.168 53.204 52.037 -0.001 0.000 0.620 78 A CB -0.839 18.123 19.000 -0.064 0.000 0.822 78 A HN 0.208 nan 8.150 nan 0.000 0.443 79 F N -0.317 119.626 119.950 -0.012 0.000 2.146 79 F HA -0.137 4.389 4.527 -0.002 0.000 0.298 79 F C 2.484 178.257 175.800 -0.044 0.000 1.096 79 F CA 1.584 59.579 58.000 -0.008 0.000 1.275 79 F CB -0.411 38.607 39.000 0.030 0.000 1.008 79 F HN 0.027 nan 8.300 nan 0.000 0.480 80 V N -0.129 119.852 119.914 0.112 0.000 2.295 80 V HA -0.325 3.794 4.120 -0.001 0.000 0.246 80 V C 2.549 178.739 176.094 0.159 0.000 1.049 80 V CA 1.871 64.205 62.300 0.057 0.000 1.024 80 V CB -1.295 30.584 31.823 0.093 0.000 0.648 80 V HN 0.364 nan 8.190 nan 0.000 0.447 81 A N -0.590 122.366 122.820 0.228 0.000 1.933 81 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 81 A C 2.365 180.015 177.584 0.109 0.000 1.175 81 A CA 2.530 54.717 52.037 0.251 0.000 0.628 81 A CB -0.750 18.446 19.000 0.326 0.000 0.814 81 A HN 0.534 nan 8.150 nan 0.000 0.444 82 T N -0.796 113.784 114.554 0.044 0.000 2.852 82 T HA -0.008 4.342 4.350 -0.001 0.000 0.256 82 T C 1.704 176.402 174.700 -0.004 0.000 1.038 82 T CA 1.246 63.334 62.100 -0.020 0.000 1.141 82 T CB -0.052 68.745 68.868 -0.118 0.000 0.869 82 T HN 0.433 nan 8.240 nan 0.000 0.439 83 E N 0.542 120.753 120.200 0.019 0.000 2.307 83 E HA 0.104 4.453 4.350 -0.001 0.000 0.195 83 E C 0.080 176.689 176.600 0.015 0.000 0.975 83 E CA 0.522 56.936 56.400 0.023 0.000 0.878 83 E CB 0.448 30.182 29.700 0.057 0.000 0.845 83 E HN 0.292 nan 8.360 nan 0.000 0.488 84 D N 0.050 120.473 120.400 0.039 0.000 2.881 84 D HA 0.020 4.659 4.640 -0.001 0.000 0.238 84 D C 0.961 177.360 176.300 0.165 0.000 1.368 84 D CA -0.051 54.003 54.000 0.090 0.000 0.871 84 D CB 0.146 40.999 40.800 0.088 0.000 1.516 84 D HN -0.033 nan 8.370 nan 0.000 0.544 85 R N 1.403 122.002 120.500 0.165 0.000 2.139 85 R HA -0.161 4.178 4.340 -0.001 0.000 0.243 85 R C 0.843 177.314 176.300 0.284 0.000 1.145 85 R CA 1.267 57.498 56.100 0.219 0.000 0.976 85 R CB -0.335 30.059 30.300 0.158 0.000 0.866 85 R HN 0.078 nan 8.270 nan 0.000 0.449 86 N N 0.026 118.894 118.700 0.279 0.000 2.276 86 N HA -0.023 4.716 4.740 -0.001 0.000 0.212 86 N C 0.700 176.361 175.510 0.250 0.000 1.127 86 N CA -0.374 52.876 53.050 0.334 0.000 0.834 86 N CB -0.167 38.496 38.487 0.293 0.000 1.014 86 N HN 0.241 nan 8.380 nan 0.000 0.491 87 F N 0.085 120.029 119.950 -0.010 0.000 2.085 87 F HA -0.242 4.284 4.527 -0.001 0.000 0.299 87 F C 1.012 176.398 175.800 -0.690 0.000 1.096 87 F CA 1.849 59.585 58.000 -0.440 0.000 1.227 87 F CB -0.428 38.247 39.000 -0.542 0.000 0.983 87 F HN 0.203 nan 8.300 nan 0.000 0.482 88 W N -0.878 120.181 121.300 -0.401 0.000 2.721 88 W HA -0.060 4.599 4.660 -0.001 0.000 0.245 88 W C 1.829 177.884 176.519 -0.774 0.000 1.276 88 W CA 1.246 58.210 57.345 -0.636 0.000 1.342 88 W CB -0.470 28.720 29.460 -0.451 0.000 1.135 88 W HN 0.235 nan 8.180 nan 0.000 0.654 89 H N -3.679 115.318 119.070 -0.122 0.000 2.927 89 H HA 0.078 4.633 4.556 -0.001 0.000 0.255 89 H C 0.948 176.254 175.328 -0.036 0.000 0.974 89 H CA 0.293 56.319 56.048 -0.036 0.000 1.199 89 H CB -0.204 29.600 29.762 0.070 0.000 1.447 89 H HN 0.042 nan 8.280 nan 0.000 0.467 90 H N 0.155 119.265 119.070 0.065 0.000 2.598 90 H HA 0.058 4.613 4.556 -0.001 0.000 0.371 90 H C 0.114 175.460 175.328 0.031 0.000 1.468 90 H CA -0.639 55.435 56.048 0.042 0.000 1.454 90 H CB 0.156 29.852 29.762 -0.110 0.000 1.579 90 H HN 0.229 nan 8.280 nan 0.000 0.611 91 F N -2.791 117.300 119.950 0.235 0.000 2.850 91 F HA 0.614 5.140 4.527 -0.001 0.000 0.306 91 F C 1.169 177.062 175.800 0.154 0.000 1.162 91 F CA -0.194 57.881 58.000 0.126 0.000 1.327 91 F CB 0.181 39.221 39.000 0.067 0.000 0.953 91 F HN 0.939 nan 8.300 nan 0.000 0.507 92 G N 1.392 110.209 108.800 0.028 0.000 2.391 92 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.204 92 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.204 92 G C -0.056 174.615 174.900 -0.381 0.000 1.012 92 G CA -0.093 44.953 45.100 -0.090 0.000 0.651 92 G HN 0.704 nan 8.290 nan 0.000 0.494 93 I N -2.030 118.092 120.570 -0.747 0.000 2.865 93 I HA 0.788 4.958 4.170 -0.001 0.000 0.302 93 I C -1.887 173.771 176.117 -0.766 0.000 1.140 93 I CA -1.128 59.776 61.300 -0.660 0.000 1.021 93 I CB 2.580 40.322 38.000 -0.430 0.000 1.233 93 I HN -0.075 nan 8.210 nan 0.000 0.427 94 D N 5.571 125.677 120.400 -0.489 0.000 2.462 94 D HA 0.394 5.033 4.640 -0.001 0.000 0.249 94 D C -2.037 174.195 176.300 -0.113 0.000 1.117 94 D CA -1.975 51.859 54.000 -0.276 0.000 0.900 94 D CB 1.951 42.617 40.800 -0.224 0.000 1.039 94 D HN 0.303 nan 8.370 nan 0.000 0.516 95 P HA -0.183 nan 4.420 nan 0.000 0.215 95 P C 1.683 178.995 177.300 0.021 0.000 1.163 95 P CA 0.759 63.873 63.100 0.023 0.000 0.894 95 P CB 0.437 32.197 31.700 0.100 0.000 0.791 96 V N -0.016 119.921 119.914 0.038 0.000 2.392 96 V HA -0.282 3.837 4.120 -0.001 0.000 0.249 96 V C 2.449 178.554 176.094 0.019 0.000 1.059 96 V CA 2.259 64.580 62.300 0.034 0.000 1.051 96 V CB -1.877 29.974 31.823 0.047 0.000 0.658 96 V HN 0.125 nan 8.190 nan 0.000 0.455 97 A N -0.222 122.603 122.820 0.009 0.000 1.969 97 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 97 A C 2.160 179.739 177.584 -0.008 0.000 1.169 97 A CA 1.614 53.651 52.037 0.001 0.000 0.635 97 A CB -0.498 18.494 19.000 -0.013 0.000 0.810 97 A HN 0.541 nan 8.150 nan 0.000 0.445 98 I N -0.625 119.935 120.570 -0.016 0.000 2.439 98 I HA -0.157 4.012 4.170 -0.001 0.000 0.251 98 I C 2.143 178.260 176.117 -0.001 0.000 1.139 98 I CA 0.767 62.058 61.300 -0.014 0.000 1.438 98 I CB -0.159 37.830 38.000 -0.018 0.000 1.085 98 I HN 0.141 nan 8.210 nan 0.000 0.427 99 V N 0.711 120.628 119.914 0.005 0.000 2.407 99 V HA -0.174 3.946 4.120 -0.001 0.000 0.245 99 V C 2.610 178.708 176.094 0.008 0.000 1.041 99 V CA 1.436 63.742 62.300 0.009 0.000 1.040 99 V CB -0.723 31.108 31.823 0.014 0.000 0.671 99 V HN 0.396 nan 8.190 nan 0.000 0.455 100 R N 0.650 121.155 120.500 0.009 0.000 2.091 100 R HA -0.200 4.139 4.340 -0.001 0.000 0.238 100 R C 2.207 178.510 176.300 0.007 0.000 1.136 100 R CA 1.949 58.054 56.100 0.009 0.000 0.959 100 R CB -0.409 29.898 30.300 0.012 0.000 0.856 100 R HN 0.481 nan 8.270 nan 0.000 0.437 101 A N 0.539 123.362 122.820 0.005 0.000 1.929 101 A HA 0.002 4.321 4.320 -0.001 0.000 0.216 101 A C 2.335 179.922 177.584 0.004 0.000 1.176 101 A CA 1.389 53.428 52.037 0.004 0.000 0.628 101 A CB -0.566 18.435 19.000 0.001 0.000 0.816 101 A HN 0.530 nan 8.150 nan 0.000 0.444 102 A N 1.054 123.877 122.820 0.004 0.000 1.841 102 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 102 A C 1.519 179.106 177.584 0.005 0.000 1.199 102 A CA 1.281 53.320 52.037 0.004 0.000 0.621 102 A CB -1.028 17.975 19.000 0.005 0.000 0.835 102 A HN 0.983 nan 8.150 nan 0.000 0.445 103 I N -0.835 119.738 120.570 0.005 0.000 2.710 103 I HA 0.341 4.510 4.170 -0.001 0.000 0.307 103 I C -1.165 174.955 176.117 0.004 0.000 1.175 103 I CA -0.043 61.260 61.300 0.005 0.000 2.125 103 I CB -0.601 37.402 38.000 0.005 0.000 1.576 103 I HN -0.086 nan 8.210 nan 0.000 0.995 104 V N 4.910 124.827 119.914 0.004 0.000 2.462 104 V HA 0.332 4.451 4.120 -0.001 0.000 0.288 104 V C -0.039 176.057 176.094 0.004 0.000 1.020 104 V CA -0.647 61.656 62.300 0.004 0.000 0.857 104 V CB 1.312 33.137 31.823 0.004 0.000 1.013 104 V HN 0.606 nan 8.190 nan 0.000 0.431 113 Q N 1.394 121.200 119.800 0.010 0.000 2.243 113 Q HA 0.613 4.952 4.340 -0.001 0.000 0.252 113 Q C 0.109 176.114 176.000 0.008 0.000 0.909 113 Q CA 0.519 56.326 55.803 0.007 0.000 0.922 113 Q CB 1.736 30.478 28.738 0.006 0.000 1.215 113 Q HN 0.558 nan 8.270 nan 0.000 0.427 114 G N -0.268 108.537 108.800 0.008 0.000 2.389 114 G HA2 0.496 4.456 3.960 -0.001 0.000 0.328 114 G HA3 0.496 4.456 3.960 -0.001 0.000 0.328 114 G C 0.386 175.285 174.900 -0.002 0.000 1.133 114 G CA -0.455 44.650 45.100 0.007 0.000 0.891 114 G HN 0.623 nan 8.290 nan 0.000 0.485 115 G N -0.132 108.662 108.800 -0.009 0.000 3.192 115 G HA2 0.304 4.263 3.960 -0.001 0.000 0.239 115 G HA3 0.304 4.263 3.960 -0.001 0.000 0.239 115 G C 0.940 175.809 174.900 -0.051 0.000 1.084 115 G CA 0.666 45.751 45.100 -0.026 0.000 0.784 115 G HN 0.954 nan 8.290 nan 0.000 0.540 116 S N 0.535 116.211 115.700 -0.039 0.000 2.592 116 S HA 0.541 5.010 4.470 -0.001 0.000 0.271 116 S C 0.491 175.044 174.600 -0.079 0.000 1.326 116 S CA 0.188 58.355 58.200 -0.056 0.000 1.024 116 S CB 1.342 64.532 63.200 -0.015 0.000 0.921 116 S HN 0.363 nan 8.310 nan 0.000 0.527 117 T N -0.465 114.014 114.554 -0.124 0.000 2.923 117 T HA 0.461 4.810 4.350 -0.001 0.000 0.281 117 T C 1.311 175.970 174.700 -0.069 0.000 0.995 117 T CA -1.041 60.988 62.100 -0.117 0.000 0.985 117 T CB 0.278 68.951 68.868 -0.325 0.000 1.114 117 T HN 0.408 nan 8.240 nan 0.000 0.548 118 I N 0.925 121.457 120.570 -0.064 0.000 2.226 118 I HA -0.124 4.045 4.170 -0.001 0.000 0.245 118 I C 2.690 178.694 176.117 -0.188 0.000 1.100 118 I CA 1.453 62.516 61.300 -0.395 0.000 1.374 118 I CB -1.891 35.668 38.000 -0.735 0.000 1.057 118 I HN 0.791 nan 8.210 nan 0.000 0.413 119 T N 0.386 114.980 114.554 0.065 0.000 2.746 119 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 119 T C 1.878 176.617 174.700 0.065 0.000 1.039 119 T CA 1.258 63.422 62.100 0.106 0.000 1.142 119 T CB -0.233 68.729 68.868 0.157 0.000 0.866 119 T HN 0.396 nan 8.240 nan 0.000 0.444 120 Q N 0.263 120.079 119.800 0.026 0.000 2.119 120 Q HA -0.084 4.255 4.340 -0.001 0.000 0.201 120 Q C 2.679 178.730 176.000 0.085 0.000 0.972 120 Q CA 0.876 56.704 55.803 0.042 0.000 0.847 120 Q CB -0.042 28.694 28.738 -0.002 0.000 0.903 120 Q HN 0.464 nan 8.270 nan 0.000 0.433 121 Q N 0.188 120.034 119.800 0.078 0.000 2.119 121 Q HA -0.136 4.203 4.340 -0.001 0.000 0.201 121 Q C 2.159 178.284 176.000 0.209 0.000 0.972 121 Q CA 0.788 56.686 55.803 0.157 0.000 0.847 121 Q CB -0.253 28.612 28.738 0.211 0.000 0.903 121 Q HN 0.296 nan 8.270 nan 0.000 0.433 122 L N 0.836 122.180 121.223 0.201 0.000 2.005 122 L HA -0.048 4.292 4.340 -0.001 0.000 0.207 122 L C 2.198 179.137 176.870 0.116 0.000 1.072 122 L CA 2.170 57.128 54.840 0.197 0.000 0.744 122 L CB -1.001 41.167 42.059 0.181 0.000 0.895 122 L HN 0.104 nan 8.230 nan 0.000 0.433 123 A N -0.284 122.595 122.820 0.098 0.000 1.917 123 A HA -0.312 4.007 4.320 -0.001 0.000 0.219 123 A C 2.467 180.112 177.584 0.101 0.000 1.182 123 A CA 2.186 54.253 52.037 0.050 0.000 0.633 123 A CB -0.809 18.253 19.000 0.103 0.000 0.819 123 A HN 0.565 nan 8.150 nan 0.000 0.448 124 K N -0.076 120.454 120.400 0.216 0.000 2.113 124 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 124 K C 1.316 178.083 176.600 0.278 0.000 1.047 124 K CA 1.903 58.377 56.287 0.311 0.000 0.928 124 K CB -0.331 32.295 32.500 0.211 0.000 0.716 124 K HN 0.687 nan 8.250 nan 0.000 0.446 125 N N 0.099 118.898 118.700 0.164 0.000 2.398 125 N HA 0.038 4.777 4.740 -0.001 0.000 0.188 125 N C 0.918 176.457 175.510 0.048 0.000 1.122 125 N CA -0.114 53.012 53.050 0.126 0.000 0.866 125 N CB 0.237 38.799 38.487 0.125 0.000 0.970 125 N HN 0.151 nan 8.380 nan 0.000 0.462 126 L N 0.116 121.299 121.223 -0.067 0.000 2.591 126 L HA 0.174 4.513 4.340 -0.001 0.000 0.228 126 L C -0.429 176.264 176.870 -0.295 0.000 1.133 126 L CA 0.124 54.842 54.840 -0.203 0.000 0.880 126 L CB -0.055 41.825 42.059 -0.299 0.000 1.033 126 L HN 0.061 nan 8.230 nan 0.000 0.450 127 F N -0.347 119.628 119.950 0.041 0.000 2.410 127 F HA 0.121 4.647 4.527 -0.002 0.000 0.349 127 F C 0.935 176.749 175.800 0.025 0.000 1.117 127 F CA -0.652 57.367 58.000 0.032 0.000 1.104 127 F CB 1.187 40.207 39.000 0.033 0.000 1.122 127 F HN -0.227 nan 8.300 nan 0.000 0.483 128 L N 2.064 123.403 121.223 0.195 0.000 2.079 128 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 128 L C 1.376 178.308 176.870 0.103 0.000 1.081 128 L CA 1.704 56.610 54.840 0.110 0.000 0.752 128 L CB -0.705 41.402 42.059 0.080 0.000 0.896 128 L HN 0.720 nan 8.230 nan 0.000 0.433 129 T N -1.881 112.745 114.554 0.121 0.000 2.912 129 T HA 0.603 4.952 4.350 -0.001 0.000 0.280 129 T C -0.223 174.521 174.700 0.073 0.000 0.989 129 T CA -0.891 61.252 62.100 0.072 0.000 0.995 129 T CB 1.357 70.250 68.868 0.041 0.000 1.077 129 T HN 0.136 nan 8.240 nan 0.000 0.531 130 R N 1.195 121.720 120.500 0.040 0.000 2.363 130 R HA 0.446 4.786 4.340 -0.001 0.000 0.297 130 R C -0.492 175.811 176.300 0.005 0.000 1.208 130 R CA -0.632 55.489 56.100 0.035 0.000 1.121 130 R CB 0.334 30.659 30.300 0.042 0.000 1.124 130 R HN 0.902 nan 8.270 nan 0.000 0.561 131 E N 1.436 121.621 120.200 -0.025 0.000 2.266 131 E HA 0.491 4.840 4.350 -0.001 0.000 0.268 131 E C -0.380 176.193 176.600 -0.045 0.000 0.879 131 E CA -1.220 55.158 56.400 -0.038 0.000 0.762 131 E CB 1.644 31.308 29.700 -0.059 0.000 1.199 131 E HN 0.064 nan 8.360 nan 0.000 0.422 132 R N 1.641 122.125 120.500 -0.026 0.000 2.831 132 R HA 0.164 4.503 4.340 -0.001 0.000 0.337 132 R C -0.014 176.270 176.300 -0.026 0.000 1.200 132 R CA -0.159 55.929 56.100 -0.021 0.000 1.088 132 R CB -0.117 30.183 30.300 -0.001 0.000 1.397 132 R HN 0.779 nan 8.270 nan 0.000 0.581 133 T N -2.714 111.815 114.554 -0.042 0.000 2.898 133 T HA 0.131 4.480 4.350 -0.001 0.000 0.301 133 T C 1.541 176.218 174.700 -0.039 0.000 1.049 133 T CA -0.601 61.477 62.100 -0.037 0.000 1.095 133 T CB 1.395 70.236 68.868 -0.045 0.000 0.976 133 T HN 0.221 nan 8.240 nan 0.000 0.539 134 L N 0.535 121.742 121.223 -0.027 0.000 2.127 134 L HA -0.066 4.273 4.340 -0.001 0.000 0.211 134 L C 2.822 179.674 176.870 -0.030 0.000 1.089 134 L CA 1.786 56.612 54.840 -0.022 0.000 0.757 134 L CB -0.423 41.628 42.059 -0.013 0.000 0.899 134 L HN 0.997 nan 8.230 nan 0.000 0.434 135 E N -0.271 119.905 120.200 -0.039 0.000 2.077 135 E HA -0.316 4.033 4.350 -0.001 0.000 0.193 135 E C 2.247 178.799 176.600 -0.080 0.000 0.989 135 E CA 1.050 57.422 56.400 -0.047 0.000 0.800 135 E CB -0.023 29.649 29.700 -0.047 0.000 0.746 135 E HN 0.281 nan 8.360 nan 0.000 0.452 136 R N 1.123 121.551 120.500 -0.119 0.000 2.081 136 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 136 R C 1.853 178.067 176.300 -0.143 0.000 1.131 136 R CA 1.683 57.655 56.100 -0.214 0.000 0.960 136 R CB -0.225 29.936 30.300 -0.232 0.000 0.856 136 R HN -0.047 nan 8.270 nan 0.000 0.436 137 K N 0.187 120.546 120.400 -0.069 0.000 2.103 137 K HA -0.034 4.285 4.320 -0.001 0.000 0.207 137 K C 1.938 178.538 176.600 -0.001 0.000 1.048 137 K CA 1.711 57.985 56.287 -0.022 0.000 0.930 137 K CB -0.305 32.188 32.500 -0.012 0.000 0.716 137 K HN 0.246 nan 8.250 nan 0.000 0.444 138 I N 0.528 121.093 120.570 -0.008 0.000 2.286 138 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 138 I C 1.901 178.042 176.117 0.040 0.000 1.104 138 I CA 1.177 62.486 61.300 0.015 0.000 1.397 138 I CB -0.159 37.847 38.000 0.009 0.000 1.072 138 I HN 0.138 nan 8.210 nan 0.000 0.417 139 K N 0.806 121.220 120.400 0.022 0.000 2.057 139 K HA -0.203 4.116 4.320 -0.001 0.000 0.207 139 K C 1.952 178.689 176.600 0.229 0.000 1.049 139 K CA 1.534 57.877 56.287 0.093 0.000 0.931 139 K CB -0.188 32.307 32.500 -0.008 0.000 0.714 139 K HN 0.395 nan 8.250 nan 0.000 0.440 140 E N 0.671 120.995 120.200 0.207 0.000 2.077 140 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 140 E C 2.104 178.810 176.600 0.176 0.000 0.989 140 E CA 1.126 57.720 56.400 0.322 0.000 0.800 140 E CB -0.155 29.694 29.700 0.249 0.000 0.746 140 E HN 0.336 nan 8.360 nan 0.000 0.452 141 A N 1.265 124.147 122.820 0.103 0.000 1.902 141 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 141 A C 2.210 179.838 177.584 0.072 0.000 1.181 141 A CA 1.005 53.076 52.037 0.056 0.000 0.623 141 A CB -0.581 18.435 19.000 0.027 0.000 0.818 141 A HN 0.120 nan 8.150 nan 0.000 0.443 142 L N -1.097 120.182 121.223 0.093 0.000 2.093 142 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 142 L C 2.535 179.464 176.870 0.100 0.000 1.085 142 L CA 0.988 55.885 54.840 0.095 0.000 0.755 142 L CB -0.517 41.597 42.059 0.093 0.000 0.904 142 L HN 0.456 nan 8.230 nan 0.000 0.435 143 L N 0.314 121.610 121.223 0.122 0.000 2.056 143 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 143 L C 2.641 179.561 176.870 0.084 0.000 1.078 143 L CA 1.968 56.867 54.840 0.097 0.000 0.749 143 L CB -0.728 41.387 42.059 0.094 0.000 0.901 143 L HN 0.127 nan 8.230 nan 0.000 0.433 144 A N -0.173 122.699 122.820 0.087 0.000 1.902 144 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 144 A C 2.284 179.915 177.584 0.079 0.000 1.181 144 A CA 2.171 54.254 52.037 0.076 0.000 0.623 144 A CB -0.917 18.110 19.000 0.046 0.000 0.818 144 A HN 0.514 nan 8.150 nan 0.000 0.443 145 I N -0.798 119.821 120.570 0.082 0.000 2.226 145 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 145 I C 2.540 178.720 176.117 0.105 0.000 1.100 145 I CA 1.885 63.257 61.300 0.120 0.000 1.374 145 I CB -0.161 37.930 38.000 0.152 0.000 1.057 145 I HN 0.251 nan 8.210 nan 0.000 0.413 146 K N 1.557 122.005 120.400 0.080 0.000 2.057 146 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 146 K C 1.866 178.489 176.600 0.039 0.000 1.050 146 K CA 1.482 57.799 56.287 0.049 0.000 0.935 146 K CB -0.367 32.157 32.500 0.041 0.000 0.715 146 K HN 0.227 nan 8.250 nan 0.000 0.439 147 I N 1.059 121.678 120.570 0.081 0.000 2.208 147 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 147 I C 2.014 178.206 176.117 0.126 0.000 1.097 147 I CA 1.340 62.725 61.300 0.141 0.000 1.363 147 I CB -0.252 37.858 38.000 0.184 0.000 1.051 147 I HN 0.271 nan 8.210 nan 0.000 0.413 148 E N 0.716 120.978 120.200 0.103 0.000 2.204 148 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 148 E C 2.188 178.817 176.600 0.050 0.000 0.990 148 E CA 0.994 57.446 56.400 0.086 0.000 0.821 148 E CB -0.123 29.636 29.700 0.099 0.000 0.750 148 E HN 0.551 nan 8.360 nan 0.000 0.477 149 R N -0.195 120.319 120.500 0.023 0.000 2.240 149 R HA 0.038 4.378 4.340 -0.001 0.000 0.203 149 R C 1.915 178.155 176.300 -0.099 0.000 1.011 149 R CA 0.920 57.010 56.100 -0.016 0.000 1.007 149 R CB 0.174 30.468 30.300 -0.010 0.000 0.911 149 R HN 0.041 nan 8.270 nan 0.000 0.468 150 T N -0.320 114.120 114.554 -0.191 0.000 3.033 150 T HA 0.149 4.498 4.350 -0.001 0.000 0.248 150 T C 0.012 174.318 174.700 -0.656 0.000 1.040 150 T CA 0.733 62.531 62.100 -0.503 0.000 1.133 150 T CB 0.159 68.557 68.868 -0.782 0.000 0.895 150 T HN -0.098 nan 8.240 nan 0.000 0.465 151 F N 2.158 122.131 119.950 0.039 0.000 2.577 151 F HA 0.479 5.005 4.527 -0.001 0.000 0.318 151 F C -0.069 175.758 175.800 0.046 0.000 1.065 151 F CA -2.483 55.544 58.000 0.046 0.000 0.929 151 F CB 1.063 40.096 39.000 0.055 0.000 1.237 151 F HN -0.015 nan 8.300 nan 0.000 0.468 152 D N 1.038 121.585 120.400 0.245 0.000 2.398 152 D HA 0.137 4.776 4.640 -0.001 0.000 0.247 152 D C 0.831 177.230 176.300 0.166 0.000 1.227 152 D CA -0.414 53.681 54.000 0.159 0.000 0.980 152 D CB 0.774 41.658 40.800 0.141 0.000 1.106 152 D HN 0.220 nan 8.370 nan 0.000 0.493 153 K N 0.591 121.066 120.400 0.124 0.000 2.044 153 K HA -0.166 4.153 4.320 -0.001 0.000 0.210 153 K C 1.837 178.619 176.600 0.303 0.000 1.049 153 K CA 1.403 57.755 56.287 0.109 0.000 0.927 153 K CB -0.393 32.139 32.500 0.054 0.000 0.713 153 K HN 0.507 nan 8.250 nan 0.000 0.443 154 K N 0.808 121.436 120.400 0.380 0.000 2.097 154 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 154 K C 2.147 178.872 176.600 0.209 0.000 1.049 154 K CA 1.254 57.751 56.287 0.350 0.000 0.933 154 K CB -0.078 32.595 32.500 0.289 0.000 0.717 154 K HN -0.079 nan 8.250 nan 0.000 0.442 155 K N 1.719 122.227 120.400 0.179 0.000 2.062 155 K HA -0.028 4.291 4.320 -0.001 0.000 0.205 155 K C 1.708 178.363 176.600 0.092 0.000 1.051 155 K CA 1.177 57.532 56.287 0.115 0.000 0.941 155 K CB -0.219 32.347 32.500 0.109 0.000 0.719 155 K HN 0.064 nan 8.250 nan 0.000 0.440 156 I N 0.293 120.955 120.570 0.153 0.000 2.226 156 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 156 I C 2.312 178.498 176.117 0.116 0.000 1.100 156 I CA 1.255 62.651 61.300 0.160 0.000 1.374 156 I CB -0.269 37.877 38.000 0.244 0.000 1.057 156 I HN 0.251 nan 8.210 nan 0.000 0.413 157 M N 0.952 120.606 119.600 0.090 0.000 2.117 157 M HA -0.234 4.245 4.480 -0.001 0.000 0.262 157 M C 2.108 178.391 176.300 -0.028 0.000 1.065 157 M CA 1.822 57.056 55.300 -0.111 0.000 1.114 157 M CB -0.586 31.905 32.600 -0.183 0.000 1.361 157 M HN 0.166 nan 8.290 nan 0.000 0.408 158 E N -0.271 119.939 120.200 0.017 0.000 2.051 158 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 158 E C 1.984 178.549 176.600 -0.058 0.000 0.991 158 E CA 1.669 58.055 56.400 -0.023 0.000 0.799 158 E CB -0.273 29.456 29.700 0.047 0.000 0.748 158 E HN 0.612 nan 8.360 nan 0.000 0.449 159 L N 0.036 121.275 121.223 0.026 0.000 2.046 159 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 159 L C 2.616 179.495 176.870 0.014 0.000 1.077 159 L CA 1.496 56.365 54.840 0.048 0.000 0.747 159 L CB -0.669 41.414 42.059 0.041 0.000 0.896 159 L HN 0.301 nan 8.230 nan 0.000 0.432 160 Y N 0.437 120.676 120.300 -0.101 0.000 2.097 160 Y HA -0.274 4.275 4.550 -0.001 0.000 0.282 160 Y C 2.315 178.093 175.900 -0.203 0.000 1.152 160 Y CA 1.481 59.502 58.100 -0.131 0.000 1.136 160 Y CB -0.222 38.130 38.460 -0.180 0.000 0.975 160 Y HN -0.043 nan 8.280 nan 0.000 0.498 161 L N 1.145 122.145 121.223 -0.372 0.000 2.191 161 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 161 L C 1.824 178.433 176.870 -0.436 0.000 1.103 161 L CA 1.475 55.978 54.840 -0.562 0.000 0.769 161 L CB -1.152 40.662 42.059 -0.408 0.000 0.908 161 L HN 0.408 nan 8.230 nan 0.000 0.438 162 N N -0.532 117.962 118.700 -0.343 0.000 2.424 162 N HA -0.091 4.648 4.740 -0.001 0.000 0.178 162 N C 1.437 176.886 175.510 -0.101 0.000 1.060 162 N CA 0.602 53.480 53.050 -0.286 0.000 0.901 162 N CB 0.404 38.548 38.487 -0.571 0.000 0.979 162 N HN 0.547 nan 8.380 nan 0.000 0.451 163 Q N -0.084 119.653 119.800 -0.105 0.000 2.317 163 Q HA 0.183 4.522 4.340 -0.001 0.000 0.220 163 Q C 0.458 176.490 176.000 0.053 0.000 0.873 163 Q CA -0.121 55.699 55.803 0.029 0.000 0.936 163 Q CB -0.180 28.582 28.738 0.040 0.000 1.105 163 Q HN 0.061 nan 8.270 nan 0.000 0.520 164 I N 2.567 123.023 120.570 -0.190 0.000 2.742 164 I HA 0.033 4.202 4.170 -0.001 0.000 0.287 164 I C -0.687 175.404 176.117 -0.044 0.000 1.186 164 I CA -0.525 60.656 61.300 -0.198 0.000 1.417 164 I CB -0.010 37.658 38.000 -0.553 0.000 1.377 164 I HN 0.260 nan 8.210 nan 0.000 0.556 165 Y N 7.753 127.982 120.300 -0.119 0.000 2.496 165 Y HA 0.282 4.831 4.550 -0.001 0.000 0.334 165 Y C 0.150 175.948 175.900 -0.170 0.000 1.080 165 Y CA -0.199 57.706 58.100 -0.323 0.000 1.355 165 Y CB 0.561 38.819 38.460 -0.336 0.000 1.193 165 Y HN 0.600 nan 8.280 nan 0.000 0.523 166 L N 6.173 126.955 121.223 -0.736 0.000 3.066 166 L HA 0.396 4.735 4.340 -0.001 0.000 0.265 166 L C 0.820 177.360 176.870 -0.550 0.000 1.232 166 L CA 0.126 54.698 54.840 -0.448 0.000 1.031 166 L CB -0.434 41.537 42.059 -0.145 0.000 1.379 166 L HN 1.005 nan 8.230 nan 0.000 0.563 167 G N -0.743 107.280 108.800 -1.295 0.000 2.781 167 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.683 167 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.683 167 G C 0.272 174.933 174.900 -0.399 0.000 1.390 167 G CA -0.493 44.180 45.100 -0.712 0.000 0.850 167 G HN 0.159 nan 8.290 nan 0.000 0.557 168 S N -1.266 114.393 115.700 -0.069 0.000 3.581 168 S HA 0.098 4.567 4.470 -0.001 0.000 0.354 168 S C 2.759 177.360 174.600 0.001 0.000 1.059 168 S CA 2.098 60.288 58.200 -0.016 0.000 1.060 168 S CB -1.399 61.665 63.200 -0.226 0.000 0.908 168 S HN 2.925 nan 8.310 nan 0.000 0.475 169 G N -0.491 108.413 108.800 0.174 0.000 2.166 169 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.260 169 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.260 169 G C 0.090 175.106 174.900 0.193 0.000 0.986 169 G CA 0.351 45.619 45.100 0.279 0.000 0.683 169 G HN 1.972 nan 8.290 nan 0.000 0.527 170 A N -0.119 122.651 122.820 -0.084 0.000 2.252 170 A HA 0.732 5.051 4.320 -0.001 0.000 0.309 170 A C -0.567 176.917 177.584 -0.166 0.000 1.285 170 A CA -0.517 51.466 52.037 -0.089 0.000 0.900 170 A CB 0.525 19.390 19.000 -0.226 0.000 1.157 170 A HN 0.519 nan 8.150 nan 0.000 0.536 171 Y N 1.620 121.996 120.300 0.127 0.000 2.342 171 Y HA 0.532 5.080 4.550 -0.002 0.000 0.338 171 Y C 0.942 176.869 175.900 0.045 0.000 0.965 171 Y CA 0.560 58.735 58.100 0.126 0.000 1.159 171 Y CB 1.700 40.251 38.460 0.153 0.000 1.157 171 Y HN 1.344 nan 8.280 nan 0.000 0.486 172 G N 0.487 109.320 108.800 0.056 0.000 2.719 172 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.686 172 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.686 172 G C 0.439 175.295 174.900 -0.073 0.000 1.201 172 G CA -0.528 44.543 45.100 -0.049 0.000 0.768 172 G HN 1.128 nan 8.290 nan 0.000 0.629 173 V N -1.065 118.767 119.914 -0.138 0.000 2.469 173 V HA -0.070 4.049 4.120 -0.001 0.000 0.251 173 V C 2.411 178.467 176.094 -0.064 0.000 1.064 173 V CA 2.861 65.115 62.300 -0.078 0.000 1.066 173 V CB -0.538 31.223 31.823 -0.105 0.000 0.667 173 V HN 1.099 nan 8.190 nan 0.000 0.461 174 E N 2.057 122.206 120.200 -0.085 0.000 2.051 174 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 174 E C 2.127 178.556 176.600 -0.286 0.000 0.991 174 E CA 2.100 58.408 56.400 -0.153 0.000 0.799 174 E CB -0.846 28.814 29.700 -0.066 0.000 0.748 174 E HN 0.643 nan 8.360 nan 0.000 0.449 175 A N 0.674 123.380 122.820 -0.190 0.000 1.972 175 A HA -0.002 4.317 4.320 -0.001 0.000 0.219 175 A C 2.405 179.868 177.584 -0.201 0.000 1.169 175 A CA 2.022 53.928 52.037 -0.218 0.000 0.635 175 A CB -0.906 18.193 19.000 0.165 0.000 0.810 175 A HN 0.402 nan 8.150 nan 0.000 0.446 176 A N -0.129 122.619 122.820 -0.121 0.000 1.897 176 A HA 0.235 4.554 4.320 -0.001 0.000 0.215 176 A C 2.503 180.067 177.584 -0.034 0.000 1.181 176 A CA 1.807 53.800 52.037 -0.074 0.000 0.620 176 A CB -1.012 18.033 19.000 0.074 0.000 0.821 176 A HN 1.020 nan 8.150 nan 0.000 0.443 177 A N -0.533 122.282 122.820 -0.008 0.000 1.908 177 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 177 A C 2.144 179.696 177.584 -0.055 0.000 1.181 177 A CA 1.814 53.898 52.037 0.078 0.000 0.627 177 A CB -0.597 18.379 19.000 -0.040 0.000 0.818 177 A HN 0.665 nan 8.150 nan 0.000 0.445 178 Q N -0.706 118.955 119.800 -0.232 0.000 2.046 178 Q HA -0.095 4.244 4.340 -0.001 0.000 0.200 178 Q C 2.189 178.058 176.000 -0.218 0.000 0.975 178 Q CA 1.633 57.272 55.803 -0.274 0.000 0.836 178 Q CB -0.313 28.178 28.738 -0.413 0.000 0.896 178 Q HN 0.498 nan 8.270 nan 0.000 0.428 179 V N -0.184 119.558 119.914 -0.286 0.000 2.358 179 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 179 V C 1.559 177.447 176.094 -0.344 0.000 1.047 179 V CA 1.764 63.864 62.300 -0.333 0.000 1.035 179 V CB -0.530 30.976 31.823 -0.528 0.000 0.658 179 V HN 0.376 nan 8.190 nan 0.000 0.452 180 Y N -2.177 117.905 120.300 -0.363 0.000 2.436 180 Y HA 0.132 4.681 4.550 -0.001 0.000 0.288 180 Y C 1.737 177.120 175.900 -0.861 0.000 1.112 180 Y CA 0.705 58.361 58.100 -0.739 0.000 1.220 180 Y CB 0.229 37.920 38.460 -1.282 0.000 1.073 180 Y HN 0.243 nan 8.280 nan 0.000 0.552 181 F N -1.582 118.411 119.950 0.072 0.000 2.798 181 F HA 0.412 4.939 4.527 -0.001 0.000 0.328 181 F C 1.417 177.182 175.800 -0.057 0.000 1.098 181 F CA -0.200 57.806 58.000 0.009 0.000 1.172 181 F CB 0.406 39.392 39.000 -0.024 0.000 1.072 181 F HN -0.077 nan 8.300 nan 0.000 0.555 182 G N 1.778 110.582 108.800 0.006 0.000 2.341 182 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.292 182 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.292 182 G C 0.069 174.887 174.900 -0.136 0.000 1.021 182 G CA 0.625 45.681 45.100 -0.074 0.000 0.905 182 G HN 0.414 nan 8.290 nan 0.000 0.508 183 K N -1.236 119.059 120.400 -0.174 0.000 2.469 183 K HA 0.553 4.872 4.320 -0.001 0.000 0.268 183 K C -0.338 175.976 176.600 -0.477 0.000 1.027 183 K CA -1.195 54.908 56.287 -0.306 0.000 0.893 183 K CB 1.230 33.639 32.500 -0.152 0.000 1.460 183 K HN 0.196 nan 8.250 nan 0.000 0.449 184 H N 0.514 119.296 119.070 -0.480 0.000 2.505 184 H HA 0.036 4.591 4.556 -0.001 0.000 0.351 184 H C 1.010 175.877 175.328 -0.767 0.000 1.151 184 H CA -0.299 55.208 56.048 -0.900 0.000 1.339 184 H CB 1.842 30.550 29.762 -1.757 0.000 1.483 184 H HN 0.346 nan 8.280 nan 0.000 0.558 185 V N 3.530 123.139 119.914 -0.509 0.000 2.392 185 V HA -0.251 3.868 4.120 -0.001 0.000 0.249 185 V C 1.579 177.615 176.094 -0.097 0.000 1.059 185 V CA 2.203 64.380 62.300 -0.205 0.000 1.051 185 V CB -0.539 31.244 31.823 -0.067 0.000 0.658 185 V HN 0.902 nan 8.190 nan 0.000 0.455 186 W N 0.452 121.787 121.300 0.058 0.000 2.825 186 W HA 0.082 4.741 4.660 -0.001 0.000 0.243 186 W C 1.586 178.129 176.519 0.039 0.000 1.293 186 W CA 0.731 58.097 57.345 0.035 0.000 1.403 186 W CB -0.714 28.757 29.460 0.018 0.000 1.134 186 W HN 0.291 nan 8.180 nan 0.000 0.666 187 E N 0.847 121.003 120.200 -0.073 0.000 2.481 187 E HA 0.150 4.499 4.350 -0.001 0.000 0.198 187 E C 0.549 177.121 176.600 -0.047 0.000 1.027 187 E CA -0.254 56.143 56.400 -0.005 0.000 0.900 187 E CB 0.076 29.738 29.700 -0.064 0.000 0.993 187 E HN 0.240 nan 8.360 nan 0.000 0.482 188 L N 2.101 123.283 121.223 -0.067 0.000 2.426 188 L HA 0.105 4.444 4.340 -0.001 0.000 0.271 188 L C 0.911 177.735 176.870 -0.078 0.000 1.169 188 L CA -0.356 54.409 54.840 -0.124 0.000 0.836 188 L CB 0.705 42.685 42.059 -0.131 0.000 1.112 188 L HN 0.085 nan 8.230 nan 0.000 0.465 189 S N 1.818 117.428 115.700 -0.149 0.000 2.681 189 S HA 0.204 4.673 4.470 -0.001 0.000 0.270 189 S C 0.732 175.267 174.600 -0.109 0.000 1.209 189 S CA -0.792 57.353 58.200 -0.091 0.000 0.988 189 S CB 1.274 64.398 63.200 -0.127 0.000 1.006 189 S HN 0.550 nan 8.310 nan 0.000 0.558 190 L N 1.320 122.471 121.223 -0.120 0.000 2.012 190 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 190 L C 2.215 178.951 176.870 -0.223 0.000 1.073 190 L CA 2.596 57.271 54.840 -0.275 0.000 0.748 190 L CB -1.385 40.399 42.059 -0.458 0.000 0.891 190 L HN 0.945 nan 8.230 nan 0.000 0.431 191 D N -1.359 118.920 120.400 -0.202 0.000 2.218 191 D HA -0.250 4.390 4.640 -0.001 0.000 0.204 191 D C 1.640 177.805 176.300 -0.225 0.000 0.976 191 D CA 1.488 55.374 54.000 -0.189 0.000 0.853 191 D CB -0.254 40.448 40.800 -0.163 0.000 0.939 191 D HN 0.616 nan 8.370 nan 0.000 0.481 192 E N 0.634 120.631 120.200 -0.338 0.000 2.112 192 E HA 0.025 4.374 4.350 -0.001 0.000 0.190 192 E C 2.312 178.724 176.600 -0.312 0.000 0.979 192 E CA 0.796 56.835 56.400 -0.602 0.000 0.814 192 E CB -0.018 29.040 29.700 -1.071 0.000 0.762 192 E HN 0.371 nan 8.360 nan 0.000 0.460 193 A N 1.497 124.201 122.820 -0.193 0.000 1.902 193 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 193 A C 2.383 179.907 177.584 -0.099 0.000 1.181 193 A CA 1.604 53.603 52.037 -0.064 0.000 0.623 193 A CB -0.617 18.385 19.000 0.004 0.000 0.818 193 A HN 0.284 nan 8.150 nan 0.000 0.443 194 A N -0.634 122.104 122.820 -0.138 0.000 1.972 194 A HA -0.026 4.294 4.320 -0.001 0.000 0.219 194 A C 2.088 179.558 177.584 -0.190 0.000 1.169 194 A CA 1.697 53.635 52.037 -0.164 0.000 0.635 194 A CB -0.536 18.381 19.000 -0.137 0.000 0.810 194 A HN 0.622 nan 8.150 nan 0.000 0.446 195 L N -0.119 121.021 121.223 -0.138 0.000 2.046 195 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 195 L C 2.249 179.007 176.870 -0.186 0.000 1.077 195 L CA 1.590 56.355 54.840 -0.125 0.000 0.747 195 L CB -0.542 41.533 42.059 0.027 0.000 0.896 195 L HN 0.414 nan 8.230 nan 0.000 0.432 196 L N -0.679 120.475 121.223 -0.115 0.000 2.046 196 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 196 L C 2.577 179.224 176.870 -0.371 0.000 1.077 196 L CA 1.192 55.969 54.840 -0.105 0.000 0.747 196 L CB -1.027 41.123 42.059 0.151 0.000 0.896 196 L HN 0.358 nan 8.230 nan 0.000 0.432 197 A N -0.051 122.333 122.820 -0.727 0.000 2.125 197 A HA -0.038 4.281 4.320 -0.001 0.000 0.219 197 A C 2.413 179.635 177.584 -0.603 0.000 1.156 197 A CA 1.411 52.720 52.037 -1.213 0.000 0.671 197 A CB -0.441 17.958 19.000 -1.000 0.000 0.794 197 A HN 0.411 nan 8.150 nan 0.000 0.459 198 A N -0.429 122.139 122.820 -0.419 0.000 2.067 198 A HA 0.193 4.512 4.320 -0.001 0.000 0.217 198 A C 1.990 179.371 177.584 -0.339 0.000 1.156 198 A CA 0.865 52.679 52.037 -0.372 0.000 0.683 198 A CB -0.373 18.422 19.000 -0.341 0.000 0.808 198 A HN 0.467 nan 8.150 nan 0.000 0.455 199 L N -0.590 120.480 121.223 -0.255 0.000 2.072 199 L HA -0.072 4.268 4.340 -0.001 0.000 0.205 199 L C -0.551 176.297 176.870 -0.037 0.000 1.079 199 L CA 1.007 55.764 54.840 -0.139 0.000 0.752 199 L CB -1.620 40.333 42.059 -0.178 0.000 0.906 199 L HN 0.176 nan 8.230 nan 0.000 0.436 200 P HA -0.257 nan 4.420 nan 0.000 0.217 200 P C 1.468 178.822 177.300 0.089 0.000 1.151 200 P CA 1.461 64.612 63.100 0.085 0.000 0.849 200 P CB -0.029 31.778 31.700 0.178 0.000 0.787 201 K N -0.429 119.995 120.400 0.040 0.000 2.059 201 K HA -0.130 4.190 4.320 -0.001 0.000 0.212 201 K C 0.210 176.915 176.600 0.176 0.000 1.050 201 K CA 1.698 58.033 56.287 0.080 0.000 0.927 201 K CB -0.181 32.318 32.500 -0.003 0.000 0.714 201 K HN 0.100 nan 8.250 nan 0.000 0.447 202 A N -0.238 122.731 122.820 0.249 0.000 2.517 202 A HA 0.277 4.596 4.320 -0.001 0.000 0.300 202 A C -2.499 175.218 177.584 0.222 0.000 1.225 202 A CA -0.979 51.192 52.037 0.224 0.000 0.883 202 A CB 0.891 20.003 19.000 0.187 0.000 1.459 202 A HN 0.026 nan 8.150 nan 0.000 0.437 203 P HA -0.270 nan 4.420 nan 0.000 0.217 203 P C 1.842 179.193 177.300 0.085 0.000 1.158 203 P CA 2.733 65.869 63.100 0.061 0.000 0.887 203 P CB 0.349 32.042 31.700 -0.011 0.000 0.792 204 A N -0.660 122.256 122.820 0.161 0.000 1.929 204 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 204 A C 2.239 179.995 177.584 0.287 0.000 1.176 204 A CA 1.616 53.810 52.037 0.261 0.000 0.628 204 A CB -1.047 18.106 19.000 0.255 0.000 0.816 204 A HN 0.151 nan 8.150 nan 0.000 0.444 205 K N -1.954 118.483 120.400 0.060 0.000 2.228 205 K HA -0.074 4.245 4.320 -0.001 0.000 0.202 205 K C 0.471 176.810 176.600 -0.435 0.000 1.051 205 K CA 1.077 57.226 56.287 -0.230 0.000 0.960 205 K CB -0.104 32.098 32.500 -0.497 0.000 0.743 205 K HN 0.546 nan 8.250 nan 0.000 0.458 206 Y N 0.393 120.697 120.300 0.007 0.000 2.584 206 Y HA 0.202 4.752 4.550 -0.001 0.000 0.254 206 Y C 0.116 175.909 175.900 -0.179 0.000 1.177 206 Y CA -0.882 57.171 58.100 -0.078 0.000 1.216 206 Y CB 0.080 38.472 38.460 -0.114 0.000 1.172 206 Y HN 0.002 nan 8.280 nan 0.000 0.529 207 N N 3.835 122.449 118.700 -0.143 0.000 2.411 207 N HA -0.046 4.694 4.740 -0.001 0.000 0.261 207 N C -1.671 173.558 175.510 -0.468 0.000 1.248 207 N CA -0.571 52.211 53.050 -0.448 0.000 0.885 207 N CB 1.232 39.255 38.487 -0.775 0.000 1.062 207 N HN 0.097 nan 8.380 nan 0.000 0.471 208 P HA -0.100 nan 4.420 nan 0.000 0.226 208 P C 1.216 178.471 177.300 -0.075 0.000 1.153 208 P CA 1.100 64.028 63.100 -0.287 0.000 0.777 208 P CB -0.043 31.430 31.700 -0.378 0.000 0.794 209 F N -0.527 119.268 119.950 -0.258 0.000 2.407 209 F HA -0.108 4.418 4.527 -0.001 0.000 0.299 209 F C 1.687 177.434 175.800 -0.088 0.000 1.097 209 F CA 0.557 58.468 58.000 -0.148 0.000 1.422 209 F CB -0.108 38.853 39.000 -0.065 0.000 1.067 209 F HN 0.018 nan 8.300 nan 0.000 0.539 210 Y N -4.428 115.919 120.300 0.079 0.000 2.729 210 Y HA 0.344 4.893 4.550 -0.001 0.000 0.266 210 Y C -0.065 175.703 175.900 -0.220 0.000 1.064 210 Y CA -0.746 57.293 58.100 -0.102 0.000 1.251 210 Y CB -0.991 37.350 38.460 -0.199 0.000 1.379 210 Y HN 0.012 nan 8.280 nan 0.000 0.569 211 H N 2.068 121.145 119.070 0.012 0.000 2.924 211 H HA 0.238 4.793 4.556 -0.001 0.000 0.229 211 H C -2.043 173.267 175.328 -0.029 0.000 1.345 211 H CA -1.856 54.202 56.048 0.018 0.000 1.044 211 H CB 0.858 30.613 29.762 -0.011 0.000 2.221 211 H HN 0.010 nan 8.280 nan 0.000 0.574 212 P HA -0.225 nan 4.420 nan 0.000 0.218 212 P C 0.697 178.023 177.300 0.044 0.000 1.146 212 P CA 1.322 64.445 63.100 0.039 0.000 0.813 212 P CB 0.570 32.298 31.700 0.047 0.000 0.778 213 E N 0.765 121.004 120.200 0.065 0.000 2.015 213 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 213 E C 2.319 178.947 176.600 0.047 0.000 0.991 213 E CA 1.032 57.460 56.400 0.047 0.000 0.802 213 E CB -1.037 28.692 29.700 0.048 0.000 0.759 213 E HN 0.212 nan 8.360 nan 0.000 0.447 214 R N 0.635 121.170 120.500 0.059 0.000 2.096 214 R HA 0.036 4.375 4.340 -0.001 0.000 0.235 214 R C 2.394 178.796 176.300 0.169 0.000 1.127 214 R CA 1.149 57.308 56.100 0.098 0.000 0.968 214 R CB -0.552 29.750 30.300 0.003 0.000 0.861 214 R HN 0.265 nan 8.270 nan 0.000 0.440 215 A N 1.638 124.525 122.820 0.112 0.000 1.865 215 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 215 A C 2.143 179.715 177.584 -0.019 0.000 1.191 215 A CA 1.284 53.345 52.037 0.040 0.000 0.623 215 A CB -0.580 18.390 19.000 -0.050 0.000 0.826 215 A HN 0.243 nan 8.150 nan 0.000 0.444 216 L N -0.131 121.086 121.223 -0.011 0.000 2.046 216 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 216 L C 2.569 179.420 176.870 -0.031 0.000 1.077 216 L CA 2.762 57.586 54.840 -0.027 0.000 0.747 216 L CB -0.794 41.257 42.059 -0.013 0.000 0.896 216 L HN 0.637 nan 8.230 nan 0.000 0.432 217 Q N -0.625 119.172 119.800 -0.006 0.000 2.084 217 Q HA -0.281 4.058 4.340 -0.001 0.000 0.202 217 Q C 2.488 178.466 176.000 -0.036 0.000 0.978 217 Q CA 1.994 57.794 55.803 -0.006 0.000 0.844 217 Q CB -0.209 28.545 28.738 0.025 0.000 0.898 217 Q HN 0.531 nan 8.270 nan 0.000 0.426 218 R N -0.012 120.449 120.500 -0.065 0.000 2.115 218 R HA -0.064 4.275 4.340 -0.001 0.000 0.226 218 R C 2.495 178.692 176.300 -0.171 0.000 1.100 218 R CA 0.913 56.905 56.100 -0.180 0.000 0.980 218 R CB -0.096 29.943 30.300 -0.435 0.000 0.875 218 R HN 0.184 nan 8.270 nan 0.000 0.445 219 R N 0.446 120.863 120.500 -0.138 0.000 2.073 219 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 219 R C 1.216 177.457 176.300 -0.098 0.000 1.134 219 R CA 1.890 57.912 56.100 -0.131 0.000 0.952 219 R CB -0.208 30.026 30.300 -0.110 0.000 0.850 219 R HN 0.249 nan 8.270 nan 0.000 0.433 220 N N 0.937 119.593 118.700 -0.074 0.000 2.309 220 N HA -0.151 4.588 4.740 -0.001 0.000 0.182 220 N C 1.572 177.091 175.510 0.014 0.000 1.018 220 N CA 0.660 53.684 53.050 -0.044 0.000 0.876 220 N CB -0.245 38.212 38.487 -0.049 0.000 0.972 220 N HN 0.198 nan 8.380 nan 0.000 0.434 221 L N 0.515 121.724 121.223 -0.024 0.000 2.109 221 L HA 0.003 4.342 4.340 -0.001 0.000 0.207 221 L C 1.915 178.771 176.870 -0.023 0.000 1.086 221 L CA 1.091 55.920 54.840 -0.018 0.000 0.760 221 L CB -0.478 41.545 42.059 -0.060 0.000 0.910 221 L HN -0.132 nan 8.230 nan 0.000 0.437 222 V N -0.293 119.582 119.914 -0.065 0.000 2.295 222 V HA -0.310 3.809 4.120 -0.001 0.000 0.246 222 V C 2.574 178.666 176.094 -0.004 0.000 1.049 222 V CA 2.044 64.302 62.300 -0.070 0.000 1.024 222 V CB -0.542 31.196 31.823 -0.141 0.000 0.648 222 V HN 0.424 nan 8.190 nan 0.000 0.447 223 L N -0.157 121.080 121.223 0.023 0.000 2.079 223 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 223 L C 2.594 179.597 176.870 0.221 0.000 1.081 223 L CA 1.987 56.895 54.840 0.112 0.000 0.752 223 L CB -0.613 41.493 42.059 0.079 0.000 0.896 223 L HN 0.339 nan 8.230 nan 0.000 0.433 224 K N -0.178 120.345 120.400 0.204 0.000 2.057 224 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 224 K C 2.385 178.970 176.600 -0.025 0.000 1.050 224 K CA 0.936 57.252 56.287 0.049 0.000 0.935 224 K CB 0.092 32.620 32.500 0.048 0.000 0.715 224 K HN 0.104 nan 8.250 nan 0.000 0.439 225 R N 0.485 120.991 120.500 0.011 0.000 2.081 225 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 225 R C 2.253 178.580 176.300 0.045 0.000 1.131 225 R CA 1.524 57.632 56.100 0.013 0.000 0.960 225 R CB -0.548 29.765 30.300 0.021 0.000 0.856 225 R HN 0.393 nan 8.270 nan 0.000 0.436 226 M N 0.074 119.729 119.600 0.093 0.000 2.159 226 M HA -0.170 4.309 4.480 -0.001 0.000 0.263 226 M C 2.203 178.550 176.300 0.078 0.000 1.063 226 M CA 1.190 56.599 55.300 0.182 0.000 1.110 226 M CB -0.368 32.344 32.600 0.187 0.000 1.374 226 M HN 0.040 nan 8.290 nan 0.000 0.411 227 L N 0.851 122.077 121.223 0.005 0.000 2.017 227 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 227 L C 2.034 178.834 176.870 -0.117 0.000 1.073 227 L CA 1.985 56.773 54.840 -0.086 0.000 0.745 227 L CB -0.594 41.290 42.059 -0.292 0.000 0.894 227 L HN 0.262 nan 8.230 nan 0.000 0.432 228 E N -0.653 119.476 120.200 -0.119 0.000 2.110 228 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 228 E C 1.765 178.289 176.600 -0.128 0.000 0.988 228 E CA 1.184 57.517 56.400 -0.112 0.000 0.804 228 E CB -0.136 29.513 29.700 -0.086 0.000 0.745 228 E HN 0.532 nan 8.360 nan 0.000 0.458 229 E N -0.459 119.639 120.200 -0.170 0.000 2.481 229 E HA -0.015 4.335 4.350 -0.001 0.000 0.195 229 E C 1.209 177.524 176.600 -0.475 0.000 1.047 229 E CA 0.678 56.875 56.400 -0.337 0.000 0.867 229 E CB 0.546 29.962 29.700 -0.474 0.000 0.858 229 E HN 0.408 nan 8.360 nan 0.000 0.513 230 G N 0.986 109.620 108.800 -0.277 0.000 2.136 230 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.242 230 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.242 230 G C 0.546 175.393 174.900 -0.088 0.000 0.989 230 G CA 0.410 45.405 45.100 -0.175 0.000 0.682 230 G HN 0.253 nan 8.290 nan 0.000 0.522 231 Y N 0.084 120.424 120.300 0.066 0.000 2.457 231 Y HA 0.362 4.911 4.550 -0.001 0.000 0.292 231 Y C 1.902 177.874 175.900 0.119 0.000 1.125 231 Y CA 0.613 58.772 58.100 0.098 0.000 1.254 231 Y CB 0.048 38.582 38.460 0.123 0.000 1.012 231 Y HN 0.694 nan 8.280 nan 0.000 0.555 232 I N -3.262 117.438 120.570 0.217 0.000 2.969 232 I HA 0.598 4.768 4.170 -0.001 0.000 0.307 232 I C -0.052 176.126 176.117 0.102 0.000 1.149 232 I CA -1.253 60.147 61.300 0.168 0.000 1.008 232 I CB 2.186 40.260 38.000 0.124 0.000 1.232 232 I HN -0.142 nan 8.210 nan 0.000 0.435 233 T N -0.093 114.519 114.554 0.095 0.000 2.847 233 T HA 0.473 4.822 4.350 -0.001 0.000 0.279 233 T C -2.042 172.707 174.700 0.081 0.000 0.984 233 T CA -1.601 60.539 62.100 0.067 0.000 0.988 233 T CB 1.267 70.171 68.868 0.061 0.000 1.040 233 T HN 0.486 nan 8.240 nan 0.000 0.528 234 P HA -0.073 nan 4.420 nan 0.000 0.215 234 P C 1.276 178.658 177.300 0.136 0.000 1.153 234 P CA 1.056 64.208 63.100 0.086 0.000 0.853 234 P CB 0.044 31.768 31.700 0.041 0.000 0.788 235 E N -0.309 119.941 120.200 0.083 0.000 2.038 235 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 235 E C 2.155 178.790 176.600 0.059 0.000 1.000 235 E CA 1.366 57.803 56.400 0.062 0.000 0.803 235 E CB -1.024 28.701 29.700 0.043 0.000 0.750 235 E HN 0.379 nan 8.360 nan 0.000 0.448 236 Q N -0.805 119.035 119.800 0.067 0.000 2.096 236 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 236 Q C 2.071 178.092 176.000 0.035 0.000 0.982 236 Q CA 1.626 57.454 55.803 0.041 0.000 0.850 236 Q CB -0.353 28.416 28.738 0.051 0.000 0.901 236 Q HN 0.389 nan 8.270 nan 0.000 0.422 237 Y N 1.725 122.007 120.300 -0.030 0.000 2.114 237 Y HA -0.248 4.301 4.550 -0.001 0.000 0.284 237 Y C 2.221 178.101 175.900 -0.034 0.000 1.143 237 Y CA 1.585 59.663 58.100 -0.036 0.000 1.135 237 Y CB -0.040 38.405 38.460 -0.024 0.000 0.980 237 Y HN -0.003 nan 8.280 nan 0.000 0.499 238 E N 0.596 120.767 120.200 -0.048 0.000 2.097 238 E HA -0.280 4.069 4.350 -0.001 0.000 0.196 238 E C 2.182 178.680 176.600 -0.169 0.000 1.000 238 E CA 1.700 58.019 56.400 -0.135 0.000 0.804 238 E CB -0.307 29.400 29.700 0.012 0.000 0.740 238 E HN 0.745 nan 8.360 nan 0.000 0.454 239 E N -0.120 120.016 120.200 -0.107 0.000 2.072 239 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 239 E C 1.968 178.488 176.600 -0.134 0.000 0.985 239 E CA 0.913 57.256 56.400 -0.096 0.000 0.801 239 E CB -0.020 29.647 29.700 -0.055 0.000 0.750 239 E HN 0.171 nan 8.360 nan 0.000 0.452 240 A N 0.959 123.679 122.820 -0.166 0.000 1.898 240 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 240 A C 2.387 179.841 177.584 -0.216 0.000 1.181 240 A CA 1.629 53.559 52.037 -0.180 0.000 0.620 240 A CB -0.852 18.042 19.000 -0.176 0.000 0.819 240 A HN 0.323 nan 8.150 nan 0.000 0.442 241 V N -2.096 117.620 119.914 -0.331 0.000 2.913 241 V HA -0.122 3.997 4.120 -0.001 0.000 0.260 241 V C 1.228 177.205 176.094 -0.196 0.000 1.098 241 V CA 2.201 64.316 62.300 -0.309 0.000 1.121 241 V CB -1.237 30.294 31.823 -0.486 0.000 0.714 241 V HN 0.508 nan 8.190 nan 0.000 0.487 242 N N -0.449 118.149 118.700 -0.170 0.000 2.336 242 N HA 0.099 4.838 4.740 -0.001 0.000 0.189 242 N C 0.666 176.126 175.510 -0.084 0.000 1.113 242 N CA -0.062 52.922 53.050 -0.110 0.000 0.858 242 N CB 0.198 38.629 38.487 -0.093 0.000 0.970 242 N HN 0.376 nan 8.380 nan 0.000 0.471 243 K N 0.000 120.344 120.400 -0.094 0.000 2.780 243 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 243 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 243 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543