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 2p4u_1_A DATA FIRST_RESID 6 DATA SEQUENCE SKSVLFVCLG NICRSPIAEA VFRKLVTDEK VSDNWAIDSS AVSDWNVGRP DATA SEQUENCE PDPRAVSCLR NHGISTAHKA RQITKEDFAT FDYILCMDES NLRDLNRKSN DATA SEQUENCE QVKNCKAKIE LLGSYDPQKQ LIIEDPYYGN DSDFEVVYQQ CLRCCKAFLE DATA SEQUENCE KTY 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.430 174.600 -0.284 0.000 1.055 6 S CA 0.000 58.081 58.200 -0.198 0.000 1.107 6 S CB 0.000 63.131 63.200 -0.115 0.000 0.593 7 K N 0.721 120.876 120.400 -0.408 0.000 2.523 7 K HA 0.725 5.039 4.320 -0.011 0.000 0.257 7 K C -1.463 175.075 176.600 -0.103 0.000 0.932 7 K CA -0.682 55.349 56.287 -0.427 0.000 0.812 7 K CB 2.234 34.095 32.500 -1.066 0.000 1.326 7 K HN 0.918 nan 8.250 nan 0.000 0.433 8 S N 0.082 115.871 115.700 0.148 0.000 2.526 8 S HA 0.690 5.154 4.470 -0.011 0.000 0.293 8 S C -1.047 173.880 174.600 0.544 0.000 1.092 8 S CA -0.816 57.600 58.200 0.361 0.000 0.980 8 S CB 1.928 65.192 63.200 0.106 0.000 1.048 8 S HN 0.387 nan 8.310 nan 0.000 0.483 9 V N 3.402 123.606 119.914 0.484 0.000 2.686 9 V HA 0.773 4.887 4.120 -0.011 0.000 0.306 9 V C -1.738 174.114 176.094 -0.403 0.000 1.065 9 V CA -0.901 61.377 62.300 -0.037 0.000 0.894 9 V CB 1.726 33.232 31.823 -0.529 0.000 1.004 9 V HN 1.017 nan 8.190 nan 0.000 0.424 10 L N 7.204 127.954 121.223 -0.787 0.000 2.343 10 L HA 0.702 5.035 4.340 -0.011 0.000 0.278 10 L C -1.251 175.147 176.870 -0.787 0.000 0.996 10 L CA 0.062 54.310 54.840 -0.986 0.000 0.831 10 L CB 1.377 42.540 42.059 -1.494 0.000 1.232 10 L HN 0.572 nan 8.230 nan 0.000 0.413 11 F N 4.621 124.316 119.950 -0.425 0.000 2.394 11 F HA 0.645 5.164 4.527 -0.014 0.000 0.340 11 F C 0.143 175.771 175.800 -0.287 0.000 1.105 11 F CA -0.381 57.414 58.000 -0.342 0.000 1.124 11 F CB 1.597 40.409 39.000 -0.314 0.000 1.145 11 F HN 0.147 nan 8.300 nan 0.000 0.505 12 V N 2.684 122.555 119.914 -0.072 0.000 2.760 12 V HA 0.570 4.683 4.120 -0.011 0.000 0.309 12 V C -0.363 175.693 176.094 -0.063 0.000 1.077 12 V CA -0.881 61.358 62.300 -0.102 0.000 0.910 12 V CB 1.641 33.375 31.823 -0.148 0.000 1.008 12 V HN 1.097 nan 8.190 nan 0.000 0.424 13 C N 3.450 122.712 119.300 -0.063 0.000 3.308 13 C HA 0.718 5.172 4.460 -0.011 0.000 0.360 13 C C 1.190 176.137 174.990 -0.072 0.000 1.695 13 C CA -0.530 58.456 59.018 -0.053 0.000 1.366 13 C CB 0.992 28.708 27.740 -0.039 0.000 2.121 13 C HN 0.747 nan 8.230 nan 0.000 0.442 14 L N 1.723 122.909 121.223 -0.062 0.000 2.056 14 L HA 0.288 4.622 4.340 -0.011 0.000 0.207 14 L C 2.000 178.766 176.870 -0.173 0.000 1.078 14 L CA 2.926 57.701 54.840 -0.108 0.000 0.749 14 L CB -1.050 40.990 42.059 -0.030 0.000 0.901 14 L HN 1.019 nan 8.230 nan 0.000 0.433 15 G N -2.244 106.503 108.800 -0.088 0.000 2.944 15 G HA2 -0.036 3.918 3.960 -0.011 0.000 0.220 15 G HA3 -0.036 3.918 3.960 -0.011 0.000 0.220 15 G C 0.602 175.483 174.900 -0.031 0.000 1.100 15 G CA 0.329 45.389 45.100 -0.066 0.000 0.780 15 G HN 0.545 nan 8.290 nan 0.000 0.539 16 N N 0.037 118.725 118.700 -0.020 0.000 2.735 16 N HA -0.193 4.541 4.740 -0.011 0.000 0.248 16 N C 1.053 176.606 175.510 0.071 0.000 1.083 16 N CA 0.824 53.886 53.050 0.020 0.000 0.703 16 N CB -0.749 37.767 38.487 0.049 0.000 1.005 16 N HN 0.620 nan 8.380 nan 0.000 0.550 17 I N -5.356 115.252 120.570 0.064 0.000 4.592 17 I HA 0.272 4.436 4.170 -0.011 0.000 0.329 17 I C 1.229 177.435 176.117 0.147 0.000 1.309 17 I CA -0.345 61.019 61.300 0.107 0.000 1.243 17 I CB 0.328 38.390 38.000 0.103 0.000 1.241 17 I HN 0.117 nan 8.210 nan 0.000 0.434 18 C N 0.821 120.198 119.300 0.128 0.000 2.853 18 C HA 0.342 4.795 4.460 -0.011 0.000 0.270 18 C C 2.620 177.652 174.990 0.070 0.000 2.026 18 C CA 0.116 59.243 59.018 0.181 0.000 1.864 18 C CB -0.317 27.529 27.740 0.178 0.000 1.431 18 C HN 0.314 nan 8.230 nan 0.000 0.769 19 R N 2.395 122.892 120.500 -0.004 0.000 2.057 19 R HA -0.088 4.246 4.340 -0.011 0.000 0.229 19 R C 2.390 178.642 176.300 -0.081 0.000 1.136 19 R CA 1.987 58.057 56.100 -0.049 0.000 0.952 19 R CB -0.491 29.773 30.300 -0.061 0.000 0.848 19 R HN 0.690 nan 8.270 nan 0.000 0.430 20 S N 0.587 116.242 115.700 -0.075 0.000 2.402 20 S HA 0.008 4.472 4.470 -0.011 0.000 0.229 20 S C -1.072 173.410 174.600 -0.197 0.000 1.021 20 S CA 0.566 58.697 58.200 -0.114 0.000 0.974 20 S CB -1.029 62.133 63.200 -0.063 0.000 0.800 20 S HN 0.103 nan 8.310 nan 0.000 0.484 21 P HA 0.041 nan 4.420 nan 0.000 0.218 21 P C 1.393 178.611 177.300 -0.137 0.000 1.149 21 P CA 0.838 63.835 63.100 -0.172 0.000 0.817 21 P CB -0.127 31.554 31.700 -0.031 0.000 0.785 22 I N -0.590 119.925 120.570 -0.092 0.000 2.163 22 I HA -0.238 3.925 4.170 -0.011 0.000 0.240 22 I C 2.344 178.319 176.117 -0.237 0.000 1.081 22 I CA 1.475 62.732 61.300 -0.072 0.000 1.353 22 I CB -0.890 37.125 38.000 0.024 0.000 1.054 22 I HN -0.087 nan 8.210 nan 0.000 0.407 23 A N 0.276 122.861 122.820 -0.391 0.000 1.908 23 A HA -0.292 4.021 4.320 -0.011 0.000 0.218 23 A C 2.321 179.290 177.584 -1.025 0.000 1.181 23 A CA 2.088 53.678 52.037 -0.746 0.000 0.627 23 A CB -0.729 17.721 19.000 -0.916 0.000 0.818 23 A HN 0.519 nan 8.150 nan 0.000 0.445 24 E N -0.180 119.511 120.200 -0.848 0.000 2.031 24 E HA -0.165 4.178 4.350 -0.011 0.000 0.193 24 E C 2.211 178.685 176.600 -0.211 0.000 0.994 24 E CA 1.169 57.271 56.400 -0.497 0.000 0.800 24 E CB -0.279 29.276 29.700 -0.242 0.000 0.752 24 E HN 0.523 nan 8.360 nan 0.000 0.447 25 A N 0.559 123.280 122.820 -0.166 0.000 1.933 25 A HA -0.136 4.178 4.320 -0.011 0.000 0.218 25 A C 2.404 179.948 177.584 -0.067 0.000 1.175 25 A CA 1.484 53.484 52.037 -0.061 0.000 0.628 25 A CB -0.603 18.387 19.000 -0.017 0.000 0.814 25 A HN 0.240 nan 8.150 nan 0.000 0.444 26 V N -1.511 118.324 119.914 -0.132 0.000 2.307 26 V HA -0.191 3.923 4.120 -0.011 0.000 0.245 26 V C 2.230 178.244 176.094 -0.134 0.000 1.045 26 V CA 1.984 64.200 62.300 -0.141 0.000 1.024 26 V CB -0.871 30.792 31.823 -0.266 0.000 0.651 26 V HN 0.610 nan 8.190 nan 0.000 0.449 27 F N 1.109 120.878 119.950 -0.301 0.000 2.095 27 F HA -0.203 4.316 4.527 -0.013 0.000 0.298 27 F C 2.645 178.350 175.800 -0.158 0.000 1.104 27 F CA 2.225 60.092 58.000 -0.221 0.000 1.232 27 F CB -0.348 38.561 39.000 -0.151 0.000 0.987 27 F HN -0.074 nan 8.300 nan 0.000 0.475 28 R N 0.285 120.772 120.500 -0.022 0.000 2.083 28 R HA -0.260 4.073 4.340 -0.011 0.000 0.237 28 R C 2.341 178.570 176.300 -0.119 0.000 1.137 28 R CA 2.012 58.083 56.100 -0.047 0.000 0.951 28 R CB -0.350 29.975 30.300 0.042 0.000 0.851 28 R HN 0.158 nan 8.270 nan 0.000 0.434 29 K N 0.650 120.990 120.400 -0.099 0.000 2.032 29 K HA -0.126 4.187 4.320 -0.011 0.000 0.209 29 K C 1.966 178.478 176.600 -0.146 0.000 1.048 29 K CA 1.545 57.779 56.287 -0.087 0.000 0.927 29 K CB -0.365 32.109 32.500 -0.043 0.000 0.712 29 K HN 0.211 nan 8.250 nan 0.000 0.441 30 L N 0.361 121.445 121.223 -0.233 0.000 2.017 30 L HA -0.161 4.173 4.340 -0.011 0.000 0.208 30 L C 2.345 179.019 176.870 -0.325 0.000 1.073 30 L CA 1.415 56.089 54.840 -0.278 0.000 0.745 30 L CB -0.658 41.195 42.059 -0.344 0.000 0.894 30 L HN 0.200 nan 8.230 nan 0.000 0.432 31 V N -4.746 114.887 119.914 -0.467 0.000 2.667 31 V HA -0.149 3.965 4.120 -0.011 0.000 0.252 31 V C 2.271 178.270 176.094 -0.158 0.000 1.065 31 V CA 1.825 63.904 62.300 -0.368 0.000 1.083 31 V CB -1.038 30.468 31.823 -0.529 0.000 0.692 31 V HN 0.347 nan 8.190 nan 0.000 0.468 32 T N 0.829 115.307 114.554 -0.126 0.000 2.708 32 T HA -0.163 4.180 4.350 -0.011 0.000 0.266 32 T C 1.626 176.292 174.700 -0.058 0.000 1.037 32 T CA 2.011 64.076 62.100 -0.058 0.000 1.146 32 T CB -0.522 68.323 68.868 -0.039 0.000 0.865 32 T HN 0.544 nan 8.240 nan 0.000 0.435 33 D N 1.020 121.374 120.400 -0.077 0.000 2.149 33 D HA -0.068 4.565 4.640 -0.011 0.000 0.198 33 D C 1.924 178.181 176.300 -0.072 0.000 0.990 33 D CA 1.022 54.983 54.000 -0.066 0.000 0.839 33 D CB -0.237 40.521 40.800 -0.070 0.000 0.948 33 D HN 0.377 nan 8.370 nan 0.000 0.460 34 E N -0.110 120.031 120.200 -0.098 0.000 2.489 34 E HA 0.065 4.409 4.350 -0.011 0.000 0.193 34 E C 0.168 176.723 176.600 -0.075 0.000 1.057 34 E CA 0.006 56.345 56.400 -0.103 0.000 0.866 34 E CB 0.108 29.717 29.700 -0.152 0.000 0.916 34 E HN 0.130 nan 8.360 nan 0.000 0.500 35 K N -1.452 118.919 120.400 -0.047 0.000 3.407 35 K HA -0.177 4.136 4.320 -0.011 0.000 0.312 35 K C 0.601 177.210 176.600 0.015 0.000 1.302 35 K CA 0.851 57.129 56.287 -0.016 0.000 0.931 35 K CB -2.387 30.101 32.500 -0.020 0.000 1.257 35 K HN 0.224 nan 8.250 nan 0.000 0.454 36 V N -1.974 117.960 119.914 0.034 0.000 3.342 36 V HA 0.092 4.206 4.120 -0.011 0.000 0.322 36 V C 1.924 178.174 176.094 0.260 0.000 1.370 36 V CA 0.852 63.235 62.300 0.139 0.000 1.170 36 V CB 0.859 32.796 31.823 0.189 0.000 1.101 36 V HN 0.350 nan 8.190 nan 0.000 0.442 37 S N 0.784 116.581 115.700 0.161 0.000 2.399 37 S HA -0.255 4.208 4.470 -0.011 0.000 0.231 37 S C 1.484 176.228 174.600 0.240 0.000 1.022 37 S CA 1.791 60.108 58.200 0.196 0.000 0.983 37 S CB -0.575 62.682 63.200 0.094 0.000 0.803 37 S HN 0.636 nan 8.310 nan 0.000 0.480 38 D N 1.999 122.500 120.400 0.168 0.000 2.263 38 D HA -0.039 4.595 4.640 -0.011 0.000 0.208 38 D C 1.067 177.444 176.300 0.127 0.000 0.971 38 D CA 0.920 54.998 54.000 0.129 0.000 0.867 38 D CB -0.641 40.208 40.800 0.082 0.000 0.929 38 D HN 0.732 nan 8.370 nan 0.000 0.492 39 N N -0.969 117.826 118.700 0.160 0.000 2.383 39 N HA 0.048 4.782 4.740 -0.011 0.000 0.192 39 N C -0.473 174.949 175.510 -0.146 0.000 1.141 39 N CA -0.134 52.923 53.050 0.011 0.000 0.851 39 N CB 0.293 38.769 38.487 -0.018 0.000 0.976 39 N HN 0.103 nan 8.380 nan 0.000 0.465 40 W N 0.573 121.958 121.300 0.143 0.000 2.883 40 W HA 0.631 5.284 4.660 -0.012 0.000 0.335 40 W C -1.036 175.593 176.519 0.184 0.000 1.083 40 W CA -0.868 56.599 57.345 0.203 0.000 1.233 40 W CB 1.270 30.910 29.460 0.299 0.000 1.412 40 W HN -0.273 nan 8.180 nan 0.000 0.490 41 A N 4.266 127.337 122.820 0.418 0.000 2.303 41 A HA 0.891 5.204 4.320 -0.011 0.000 0.320 41 A C -1.106 176.766 177.584 0.480 0.000 1.192 41 A CA -0.566 51.676 52.037 0.342 0.000 0.821 41 A CB 0.416 19.515 19.000 0.164 0.000 1.188 41 A HN 0.626 nan 8.150 nan 0.000 0.492 42 I N 2.009 122.838 120.570 0.431 0.000 2.498 42 I HA 0.495 4.659 4.170 -0.011 0.000 0.290 42 I C -0.830 175.473 176.117 0.310 0.000 1.032 42 I CA -0.317 61.223 61.300 0.401 0.000 1.073 42 I CB 2.401 40.664 38.000 0.438 0.000 1.251 42 I HN 0.702 nan 8.210 nan 0.000 0.426 43 D N 2.722 123.238 120.400 0.194 0.000 2.643 43 D HA 0.660 5.294 4.640 -0.011 0.000 0.283 43 D C -1.401 174.880 176.300 -0.032 0.000 1.242 43 D CA -0.155 53.908 54.000 0.106 0.000 0.863 43 D CB 2.336 43.227 40.800 0.152 0.000 1.382 43 D HN 0.507 nan 8.370 nan 0.000 0.444 44 S N -0.580 115.059 115.700 -0.101 0.000 2.595 44 S HA 0.905 5.369 4.470 -0.011 0.000 0.281 44 S C -0.903 173.648 174.600 -0.081 0.000 1.117 44 S CA -0.384 57.712 58.200 -0.172 0.000 0.873 44 S CB 1.518 64.533 63.200 -0.307 0.000 1.108 44 S HN 0.776 nan 8.310 nan 0.000 0.477 45 S N 0.450 116.095 115.700 -0.091 0.000 2.672 45 S HA 0.909 5.373 4.470 -0.011 0.000 0.271 45 S C -0.809 173.752 174.600 -0.066 0.000 1.171 45 S CA -0.672 57.510 58.200 -0.032 0.000 0.817 45 S CB 0.838 63.993 63.200 -0.074 0.000 1.150 45 S HN 1.915 nan 8.310 nan 0.000 0.478 46 A N 0.351 123.130 122.820 -0.068 0.000 2.337 46 A HA 0.782 5.096 4.320 -0.011 0.000 0.331 46 A C 0.812 178.314 177.584 -0.137 0.000 1.137 46 A CA -0.776 51.196 52.037 -0.108 0.000 0.807 46 A CB 1.120 20.047 19.000 -0.122 0.000 1.250 46 A HN 1.060 nan 8.150 nan 0.000 0.468 47 V N 1.310 121.128 119.914 -0.161 0.000 2.358 47 V HA -0.099 4.014 4.120 -0.011 0.000 0.246 47 V C 1.669 177.606 176.094 -0.262 0.000 1.047 47 V CA 2.282 64.484 62.300 -0.163 0.000 1.035 47 V CB -0.701 31.038 31.823 -0.139 0.000 0.658 47 V HN 0.986 nan 8.190 nan 0.000 0.452 48 S N 0.926 116.353 115.700 -0.455 0.000 2.693 48 S HA 0.224 4.688 4.470 -0.011 0.000 0.276 48 S C 0.355 174.651 174.600 -0.507 0.000 1.192 48 S CA -0.007 57.750 58.200 -0.738 0.000 0.994 48 S CB 1.410 63.573 63.200 -1.728 0.000 1.012 48 S HN 0.528 nan 8.310 nan 0.000 0.550 49 D N -0.647 119.475 120.400 -0.465 0.000 2.388 49 D HA 0.075 4.708 4.640 -0.011 0.000 0.221 49 D C 0.597 176.870 176.300 -0.046 0.000 1.133 49 D CA -0.344 53.545 54.000 -0.185 0.000 0.831 49 D CB -0.351 40.407 40.800 -0.070 0.000 0.962 49 D HN 0.613 nan 8.370 nan 0.000 0.502 50 W N 1.145 122.440 121.300 -0.007 0.000 2.402 50 W HA 0.052 4.698 4.660 -0.023 0.000 0.286 50 W C 0.619 177.129 176.519 -0.015 0.000 1.221 50 W CA 0.469 57.806 57.345 -0.013 0.000 1.257 50 W CB -1.150 28.294 29.460 -0.026 0.000 1.120 50 W HN 0.174 nan 8.180 nan 0.000 0.551 51 N N -0.702 118.092 118.700 0.157 0.000 2.214 51 N HA 0.097 4.830 4.740 -0.011 0.000 0.214 51 N C -0.087 175.454 175.510 0.053 0.000 1.132 51 N CA -0.215 52.895 53.050 0.099 0.000 0.856 51 N CB 0.715 39.249 38.487 0.078 0.000 1.020 51 N HN -0.328 nan 8.380 nan 0.000 0.509 52 V N 0.971 120.908 119.914 0.038 0.000 2.720 52 V HA 0.009 4.123 4.120 -0.011 0.000 0.307 52 V C 1.588 177.688 176.094 0.010 0.000 1.071 52 V CA 1.386 63.693 62.300 0.012 0.000 1.199 52 V CB 0.185 32.014 31.823 0.009 0.000 0.900 52 V HN 0.651 nan 8.190 nan 0.000 0.494 53 G N 4.181 112.972 108.800 -0.014 0.000 2.212 53 G HA2 -0.273 3.681 3.960 -0.011 0.000 0.266 53 G HA3 -0.273 3.681 3.960 -0.011 0.000 0.266 53 G C 0.360 175.252 174.900 -0.013 0.000 0.978 53 G CA 0.341 45.429 45.100 -0.020 0.000 0.632 53 G HN 0.651 nan 8.290 nan 0.000 0.537 54 R N 1.487 121.989 120.500 0.003 0.000 2.410 54 R HA 0.448 4.781 4.340 -0.011 0.000 0.288 54 R C -1.979 174.333 176.300 0.020 0.000 1.051 54 R CA -1.471 54.641 56.100 0.020 0.000 1.021 54 R CB 1.197 31.523 30.300 0.043 0.000 1.032 54 R HN 0.203 nan 8.270 nan 0.000 0.481 55 P HA 0.194 nan 4.420 nan 0.000 0.275 55 P C -2.572 174.773 177.300 0.076 0.000 1.266 55 P CA -1.487 61.640 63.100 0.044 0.000 0.793 55 P CB -0.166 31.553 31.700 0.033 0.000 1.074 56 P HA 0.073 nan 4.420 nan 0.000 0.272 56 P C -0.005 177.350 177.300 0.091 0.000 1.240 56 P CA -0.026 63.140 63.100 0.110 0.000 0.791 56 P CB 0.083 31.850 31.700 0.112 0.000 0.978 57 D N 1.492 121.966 120.400 0.125 0.000 2.525 57 D HA -0.060 4.574 4.640 -0.011 0.000 0.235 57 D C -1.292 175.005 176.300 -0.005 0.000 1.137 57 D CA -0.931 53.132 54.000 0.105 0.000 0.868 57 D CB 0.507 41.433 40.800 0.210 0.000 1.180 57 D HN 0.118 nan 8.370 nan 0.000 0.465 58 P HA -0.136 nan 4.420 nan 0.000 0.217 58 P C 1.101 178.280 177.300 -0.201 0.000 1.148 58 P CA 1.292 64.335 63.100 -0.095 0.000 0.828 58 P CB 0.172 31.821 31.700 -0.085 0.000 0.783 59 R N -0.538 119.735 120.500 -0.379 0.000 2.115 59 R HA 0.014 4.347 4.340 -0.011 0.000 0.230 59 R C 2.336 178.242 176.300 -0.657 0.000 1.111 59 R CA 1.360 57.033 56.100 -0.711 0.000 0.976 59 R CB -0.928 28.544 30.300 -1.381 0.000 0.870 59 R HN 0.151 nan 8.270 nan 0.000 0.445 60 A N 0.657 123.259 122.820 -0.364 0.000 1.898 60 A HA -0.082 4.231 4.320 -0.011 0.000 0.216 60 A C 2.325 179.917 177.584 0.013 0.000 1.181 60 A CA 1.152 53.217 52.037 0.046 0.000 0.620 60 A CB -0.489 18.651 19.000 0.232 0.000 0.819 60 A HN 0.093 nan 8.150 nan 0.000 0.442 61 V N 0.370 120.269 119.914 -0.025 0.000 2.287 61 V HA -0.260 3.854 4.120 -0.011 0.000 0.248 61 V C 2.822 178.890 176.094 -0.043 0.000 1.053 61 V CA 2.472 64.762 62.300 -0.017 0.000 1.027 61 V CB -0.944 30.869 31.823 -0.017 0.000 0.646 61 V HN 0.588 nan 8.190 nan 0.000 0.447 62 S N -1.066 114.580 115.700 -0.090 0.000 2.368 62 S HA -0.276 4.187 4.470 -0.011 0.000 0.225 62 S C 2.063 176.605 174.600 -0.097 0.000 1.030 62 S CA 1.588 59.727 58.200 -0.102 0.000 0.999 62 S CB -0.843 62.276 63.200 -0.134 0.000 0.844 62 S HN 0.718 nan 8.310 nan 0.000 0.459 63 C N 2.135 121.386 119.300 -0.082 0.000 2.413 63 C HA -0.065 4.388 4.460 -0.011 0.000 0.277 63 C C 2.490 177.469 174.990 -0.018 0.000 1.228 63 C CA 0.802 59.804 59.018 -0.027 0.000 1.731 63 C CB -1.611 26.187 27.740 0.096 0.000 2.042 63 C HN 0.585 nan 8.230 nan 0.000 0.468 64 L N 0.474 121.713 121.223 0.026 0.000 2.012 64 L HA -0.184 4.150 4.340 -0.011 0.000 0.210 64 L C 3.015 179.885 176.870 0.000 0.000 1.073 64 L CA 2.237 57.107 54.840 0.049 0.000 0.748 64 L CB -0.874 41.228 42.059 0.072 0.000 0.891 64 L HN 0.425 nan 8.230 nan 0.000 0.431 65 R N 0.710 121.190 120.500 -0.033 0.000 2.105 65 R HA -0.192 4.141 4.340 -0.011 0.000 0.239 65 R C 1.907 178.141 176.300 -0.110 0.000 1.135 65 R CA 2.027 58.095 56.100 -0.054 0.000 0.967 65 R CB -0.359 29.909 30.300 -0.054 0.000 0.861 65 R HN 0.511 nan 8.270 nan 0.000 0.442 66 N N -0.764 117.826 118.700 -0.185 0.000 2.258 66 N HA -0.169 4.564 4.740 -0.011 0.000 0.187 66 N C 0.682 175.890 175.510 -0.504 0.000 1.012 66 N CA 0.886 53.728 53.050 -0.346 0.000 0.870 66 N CB -0.042 38.173 38.487 -0.453 0.000 0.977 66 N HN 0.396 nan 8.380 nan 0.000 0.434 67 H N -1.046 117.901 119.070 -0.204 0.000 2.542 67 H HA 0.215 4.763 4.556 -0.013 0.000 0.283 67 H C 1.146 176.436 175.328 -0.064 0.000 1.059 67 H CA 0.466 56.413 56.048 -0.169 0.000 1.162 67 H CB 0.732 30.296 29.762 -0.330 0.000 1.539 67 H HN 0.267 nan 8.280 nan 0.000 0.543 68 G N 1.638 110.440 108.800 0.003 0.000 2.160 68 G HA2 -0.256 3.698 3.960 -0.011 0.000 0.244 68 G HA3 -0.256 3.698 3.960 -0.011 0.000 0.244 68 G C 0.033 174.951 174.900 0.031 0.000 1.022 68 G CA 0.175 45.281 45.100 0.010 0.000 0.741 68 G HN 0.352 nan 8.290 nan 0.000 0.508 69 I N 0.498 121.095 120.570 0.044 0.000 2.646 69 I HA 0.714 4.878 4.170 -0.011 0.000 0.299 69 I C 0.393 176.534 176.117 0.039 0.000 1.036 69 I CA -0.454 60.879 61.300 0.054 0.000 1.074 69 I CB 2.370 40.431 38.000 0.101 0.000 1.258 69 I HN 0.384 nan 8.210 nan 0.000 0.430 70 S N 2.028 117.749 115.700 0.035 0.000 2.638 70 S HA 0.721 5.184 4.470 -0.011 0.000 0.274 70 S C -0.861 173.763 174.600 0.039 0.000 1.157 70 S CA -0.725 57.494 58.200 0.032 0.000 0.826 70 S CB 2.318 65.532 63.200 0.023 0.000 1.139 70 S HN 0.640 nan 8.310 nan 0.000 0.474 71 T N -0.597 113.986 114.554 0.047 0.000 2.933 71 T HA 0.670 5.013 4.350 -0.011 0.000 0.305 71 T C 0.252 174.997 174.700 0.076 0.000 1.092 71 T CA 0.010 62.149 62.100 0.065 0.000 1.008 71 T CB 1.401 70.313 68.868 0.073 0.000 1.102 71 T HN 1.329 nan 8.240 nan 0.000 0.469 72 A N 2.802 125.673 122.820 0.084 0.000 2.307 72 A HA 0.258 4.572 4.320 -0.011 0.000 0.218 72 A C 0.618 178.255 177.584 0.088 0.000 1.228 72 A CA 0.144 52.224 52.037 0.071 0.000 0.857 72 A CB -0.890 18.143 19.000 0.056 0.000 0.897 72 A HN 0.935 nan 8.150 nan 0.000 0.495 73 H N 1.423 120.511 119.070 0.030 0.000 2.972 73 H HA 0.299 4.870 4.556 0.025 0.000 0.343 73 H C -0.041 175.303 175.328 0.026 0.000 1.054 73 H CA 1.166 57.232 56.048 0.030 0.000 1.412 73 H CB 0.358 30.136 29.762 0.028 0.000 1.385 73 H HN 0.253 nan 8.280 nan 0.000 0.600 74 K N 3.063 123.136 120.400 -0.545 0.000 2.328 74 K HA 0.599 4.912 4.320 -0.011 0.000 0.246 74 K C -0.735 175.536 176.600 -0.549 0.000 0.955 74 K CA -1.077 54.992 56.287 -0.363 0.000 0.817 74 K CB 2.073 34.462 32.500 -0.185 0.000 1.208 74 K HN 0.690 nan 8.250 nan 0.000 0.432 75 A N 2.406 125.125 122.820 -0.169 0.000 2.477 75 A HA 0.214 4.528 4.320 -0.011 0.000 0.246 75 A C -0.055 177.503 177.584 -0.043 0.000 1.078 75 A CA 0.112 52.137 52.037 -0.020 0.000 0.770 75 A CB -0.075 18.951 19.000 0.044 0.000 1.011 75 A HN 0.878 nan 8.150 nan 0.000 0.494 76 R N 1.768 122.281 120.500 0.023 0.000 2.740 76 R HA 0.560 4.894 4.340 -0.011 0.000 0.273 76 R C -0.740 175.558 176.300 -0.002 0.000 0.998 76 R CA -0.798 55.303 56.100 0.002 0.000 0.900 76 R CB 1.084 31.387 30.300 0.005 0.000 1.223 76 R HN 0.701 nan 8.270 nan 0.000 0.466 77 Q N 1.945 121.731 119.800 -0.024 0.000 2.293 77 Q HA 0.237 4.570 4.340 -0.011 0.000 0.251 77 Q C -0.230 175.752 176.000 -0.030 0.000 0.930 77 Q CA -0.615 55.160 55.803 -0.046 0.000 0.893 77 Q CB 1.134 29.839 28.738 -0.055 0.000 1.215 77 Q HN 0.641 nan 8.270 nan 0.000 0.425 78 I N 2.448 122.987 120.570 -0.051 0.000 2.813 78 I HA 0.007 4.170 4.170 -0.011 0.000 0.287 78 I C 0.045 176.170 176.117 0.013 0.000 1.196 78 I CA 0.522 61.785 61.300 -0.062 0.000 1.421 78 I CB 0.689 38.620 38.000 -0.114 0.000 1.365 78 I HN 0.776 nan 8.210 nan 0.000 0.591 79 T N 2.590 117.166 114.554 0.036 0.000 2.907 79 T HA 0.408 4.752 4.350 -0.011 0.000 0.290 79 T C 0.747 175.574 174.700 0.211 0.000 1.066 79 T CA -0.907 61.255 62.100 0.102 0.000 1.012 79 T CB 1.668 70.581 68.868 0.076 0.000 1.184 79 T HN 0.627 nan 8.240 nan 0.000 0.522 80 K N 0.317 120.845 120.400 0.214 0.000 2.074 80 K HA -0.187 4.127 4.320 -0.011 0.000 0.209 80 K C 1.959 178.709 176.600 0.250 0.000 1.048 80 K CA 1.975 58.418 56.287 0.259 0.000 0.926 80 K CB -0.247 32.324 32.500 0.118 0.000 0.713 80 K HN 0.603 nan 8.250 nan 0.000 0.444 81 E N 1.035 121.325 120.200 0.150 0.000 2.153 81 E HA -0.166 4.178 4.350 -0.011 0.000 0.194 81 E C 1.576 178.251 176.600 0.126 0.000 0.988 81 E CA 1.161 57.628 56.400 0.112 0.000 0.811 81 E CB -0.167 29.575 29.700 0.070 0.000 0.746 81 E HN 0.244 nan 8.360 nan 0.000 0.466 82 D N -0.328 120.148 120.400 0.127 0.000 2.123 82 D HA -0.153 4.481 4.640 -0.011 0.000 0.196 82 D C 1.559 177.896 176.300 0.062 0.000 0.992 82 D CA 0.896 54.975 54.000 0.132 0.000 0.833 82 D CB -0.242 40.513 40.800 -0.075 0.000 0.954 82 D HN 0.234 nan 8.370 nan 0.000 0.455 83 F N 1.195 121.207 119.950 0.103 0.000 2.269 83 F HA -0.058 4.464 4.527 -0.009 0.000 0.301 83 F C 2.407 178.235 175.800 0.045 0.000 1.082 83 F CA 0.749 58.786 58.000 0.063 0.000 1.360 83 F CB -0.297 38.718 39.000 0.025 0.000 1.041 83 F HN -0.079 nan 8.300 nan 0.000 0.512 84 A N -1.444 121.493 122.820 0.194 0.000 2.178 84 A HA 0.062 4.375 4.320 -0.011 0.000 0.211 84 A C 1.939 179.538 177.584 0.025 0.000 1.157 84 A CA 1.468 53.561 52.037 0.094 0.000 0.780 84 A CB -0.562 18.479 19.000 0.070 0.000 0.828 84 A HN 0.301 nan 8.150 nan 0.000 0.476 85 T N -1.505 113.052 114.554 0.006 0.000 3.098 85 T HA 0.328 4.671 4.350 -0.011 0.000 0.246 85 T C -0.020 174.539 174.700 -0.235 0.000 0.983 85 T CA 0.019 62.029 62.100 -0.150 0.000 1.094 85 T CB -0.063 68.662 68.868 -0.239 0.000 1.035 85 T HN 0.218 nan 8.240 nan 0.000 0.456 86 F N 2.444 122.363 119.950 -0.051 0.000 2.375 86 F HA 0.318 4.838 4.527 -0.012 0.000 0.333 86 F C 1.321 177.085 175.800 -0.061 0.000 1.104 86 F CA -0.784 57.185 58.000 -0.051 0.000 1.149 86 F CB 0.824 39.770 39.000 -0.090 0.000 1.190 86 F HN -0.013 nan 8.300 nan 0.000 0.533 87 D N 1.077 121.553 120.400 0.126 0.000 2.149 87 D HA -0.125 4.508 4.640 -0.011 0.000 0.201 87 D C -0.401 175.782 176.300 -0.195 0.000 0.972 87 D CA 1.677 55.641 54.000 -0.059 0.000 0.835 87 D CB 0.065 40.838 40.800 -0.044 0.000 0.966 87 D HN 0.329 nan 8.370 nan 0.000 0.476 88 Y N -0.495 119.858 120.300 0.088 0.000 2.442 88 Y HA 0.459 5.002 4.550 -0.012 0.000 0.344 88 Y C -0.124 175.663 175.900 -0.189 0.000 0.976 88 Y CA -0.714 57.376 58.100 -0.017 0.000 1.040 88 Y CB 2.127 40.584 38.460 -0.004 0.000 1.228 88 Y HN -0.315 nan 8.280 nan 0.000 0.451 89 I N 5.250 125.786 120.570 -0.057 0.000 2.411 89 I HA 0.337 4.501 4.170 -0.011 0.000 0.284 89 I C -1.142 174.849 176.117 -0.210 0.000 1.012 89 I CA -0.490 60.669 61.300 -0.234 0.000 1.119 89 I CB 1.095 38.957 38.000 -0.230 0.000 1.261 89 I HN 0.396 nan 8.210 nan 0.000 0.448 90 L N 6.764 127.758 121.223 -0.381 0.000 2.280 90 L HA 0.502 4.835 4.340 -0.011 0.000 0.287 90 L C 0.078 176.851 176.870 -0.161 0.000 1.023 90 L CA -0.615 54.048 54.840 -0.296 0.000 0.819 90 L CB 1.184 42.907 42.059 -0.559 0.000 1.212 90 L HN 0.708 nan 8.230 nan 0.000 0.420 91 C N 2.015 121.272 119.300 -0.071 0.000 2.564 91 C HA 0.606 5.060 4.460 -0.011 0.000 0.381 91 C C 1.229 176.212 174.990 -0.012 0.000 1.297 91 C CA -0.804 58.189 59.018 -0.041 0.000 1.846 91 C CB 1.720 29.438 27.740 -0.037 0.000 2.198 91 C HN 0.817 nan 8.230 nan 0.000 0.507 92 M N 1.335 120.928 119.600 -0.012 0.000 2.691 92 M HA 0.234 4.707 4.480 -0.011 0.000 0.261 92 M C 0.124 176.422 176.300 -0.003 0.000 1.227 92 M CA 0.896 56.191 55.300 -0.008 0.000 1.197 92 M CB -1.167 31.423 32.600 -0.018 0.000 1.294 92 M HN 0.994 nan 8.290 nan 0.000 0.508 93 D N -1.257 119.142 120.400 -0.001 0.000 2.732 93 D HA 0.282 4.915 4.640 -0.011 0.000 0.292 93 D C 0.299 176.603 176.300 0.007 0.000 1.135 93 D CA -0.446 53.557 54.000 0.005 0.000 1.071 93 D CB 0.675 41.480 40.800 0.009 0.000 1.457 93 D HN -0.183 nan 8.370 nan 0.000 0.547 94 E N -0.452 119.754 120.200 0.010 0.000 2.106 94 E HA -0.106 4.237 4.350 -0.011 0.000 0.192 94 E C 1.864 178.471 176.600 0.013 0.000 0.984 94 E CA 1.944 58.350 56.400 0.010 0.000 0.806 94 E CB -0.227 29.479 29.700 0.011 0.000 0.750 94 E HN 0.497 nan 8.360 nan 0.000 0.458 95 S N 0.356 116.066 115.700 0.017 0.000 2.406 95 S HA -0.123 4.340 4.470 -0.011 0.000 0.228 95 S C 1.659 176.267 174.600 0.013 0.000 1.020 95 S CA 1.141 59.353 58.200 0.019 0.000 0.965 95 S CB -0.463 62.755 63.200 0.030 0.000 0.798 95 S HN 0.241 nan 8.310 nan 0.000 0.488 96 N N 1.501 120.205 118.700 0.007 0.000 2.120 96 N HA -0.023 4.711 4.740 -0.011 0.000 0.188 96 N C 1.700 177.215 175.510 0.008 0.000 1.024 96 N CA 1.176 54.225 53.050 -0.002 0.000 0.852 96 N CB -0.337 38.143 38.487 -0.012 0.000 1.003 96 N HN 0.221 nan 8.380 nan 0.000 0.424 97 L N 1.771 123.000 121.223 0.010 0.000 2.017 97 L HA -0.099 4.235 4.340 -0.011 0.000 0.208 97 L C 2.091 178.973 176.870 0.020 0.000 1.073 97 L CA 1.562 56.412 54.840 0.017 0.000 0.745 97 L CB -0.297 41.770 42.059 0.013 0.000 0.894 97 L HN 0.052 nan 8.230 nan 0.000 0.432 98 R N -0.508 120.001 120.500 0.015 0.000 2.081 98 R HA -0.149 4.185 4.340 -0.011 0.000 0.235 98 R C 1.938 178.245 176.300 0.012 0.000 1.131 98 R CA 1.505 57.612 56.100 0.012 0.000 0.960 98 R CB -0.583 29.723 30.300 0.010 0.000 0.856 98 R HN 0.440 nan 8.270 nan 0.000 0.436 99 D N 0.869 121.278 120.400 0.015 0.000 2.104 99 D HA -0.158 4.476 4.640 -0.011 0.000 0.194 99 D C 2.017 178.339 176.300 0.036 0.000 0.994 99 D CA 1.173 55.182 54.000 0.015 0.000 0.830 99 D CB -0.236 40.568 40.800 0.005 0.000 0.959 99 D HN 0.172 nan 8.370 nan 0.000 0.452 100 L N 0.788 122.052 121.223 0.067 0.000 2.093 100 L HA -0.130 4.204 4.340 -0.011 0.000 0.208 100 L C 2.162 179.089 176.870 0.095 0.000 1.085 100 L CA 0.769 55.704 54.840 0.158 0.000 0.755 100 L CB -0.381 41.777 42.059 0.165 0.000 0.904 100 L HN 0.005 nan 8.230 nan 0.000 0.435 101 N N 0.188 118.913 118.700 0.042 0.000 2.166 101 N HA -0.168 4.565 4.740 -0.011 0.000 0.186 101 N C 1.968 177.447 175.510 -0.052 0.000 1.019 101 N CA 1.165 54.214 53.050 -0.003 0.000 0.856 101 N CB -0.155 38.334 38.487 0.004 0.000 0.993 101 N HN 0.305 nan 8.380 nan 0.000 0.426 102 R N 1.177 121.653 120.500 -0.041 0.000 2.080 102 R HA -0.038 4.296 4.340 -0.011 0.000 0.236 102 R C 2.114 178.345 176.300 -0.115 0.000 1.137 102 R CA 1.433 57.497 56.100 -0.060 0.000 0.943 102 R CB -0.002 30.278 30.300 -0.033 0.000 0.846 102 R HN 0.200 nan 8.270 nan 0.000 0.431 103 K N -0.095 120.224 120.400 -0.136 0.000 2.097 103 K HA -0.100 4.213 4.320 -0.011 0.000 0.205 103 K C 2.154 178.429 176.600 -0.542 0.000 1.050 103 K CA 1.624 57.765 56.287 -0.244 0.000 0.938 103 K CB -0.047 32.385 32.500 -0.114 0.000 0.718 103 K HN 0.211 nan 8.250 nan 0.000 0.442 104 S N 1.139 116.461 115.700 -0.631 0.000 2.419 104 S HA -0.110 4.354 4.470 -0.011 0.000 0.233 104 S C 1.614 176.003 174.600 -0.351 0.000 1.016 104 S CA 1.103 58.881 58.200 -0.702 0.000 0.974 104 S CB -0.265 62.708 63.200 -0.379 0.000 0.786 104 S HN 0.205 nan 8.310 nan 0.000 0.492 105 N N 1.901 120.465 118.700 -0.227 0.000 2.396 105 N HA 0.010 4.743 4.740 -0.011 0.000 0.180 105 N C 1.536 176.965 175.510 -0.134 0.000 1.028 105 N CA 0.958 53.924 53.050 -0.140 0.000 0.893 105 N CB -0.386 38.043 38.487 -0.095 0.000 0.967 105 N HN 0.666 nan 8.380 nan 0.000 0.440 106 Q N 0.162 119.862 119.800 -0.168 0.000 2.403 106 Q HA 0.091 4.424 4.340 -0.011 0.000 0.203 106 Q C 0.074 175.997 176.000 -0.128 0.000 0.932 106 Q CA 0.004 55.730 55.803 -0.129 0.000 0.945 106 Q CB 0.589 29.257 28.738 -0.116 0.000 1.045 106 Q HN 0.201 nan 8.270 nan 0.000 0.511 107 V N -2.975 116.838 119.914 -0.167 0.000 2.628 107 V HA 0.330 4.444 4.120 -0.011 0.000 0.306 107 V C 0.751 176.800 176.094 -0.074 0.000 1.045 107 V CA -1.001 61.228 62.300 -0.118 0.000 0.905 107 V CB 1.977 33.715 31.823 -0.143 0.000 0.997 107 V HN -0.103 nan 8.190 nan 0.000 0.436 108 K N 2.120 122.498 120.400 -0.037 0.000 2.032 108 K HA -0.009 4.304 4.320 -0.011 0.000 0.209 108 K C 0.278 176.867 176.600 -0.018 0.000 1.048 108 K CA 1.447 57.720 56.287 -0.024 0.000 0.927 108 K CB -0.291 32.203 32.500 -0.011 0.000 0.712 108 K HN 0.803 nan 8.250 nan 0.000 0.441 109 N N 0.402 119.100 118.700 -0.003 0.000 2.569 109 N HA 0.062 4.795 4.740 -0.011 0.000 0.254 109 N C -1.277 174.254 175.510 0.036 0.000 1.004 109 N CA -0.255 52.801 53.050 0.009 0.000 0.904 109 N CB 1.570 40.065 38.487 0.013 0.000 1.165 109 N HN 0.027 nan 8.380 nan 0.000 0.513 110 C N 3.748 123.064 119.300 0.025 0.000 2.176 110 C HA 0.239 4.692 4.460 -0.011 0.000 0.329 110 C C 1.802 176.827 174.990 0.059 0.000 1.113 110 C CA -0.510 58.550 59.018 0.071 0.000 1.562 110 C CB -0.954 26.802 27.740 0.028 0.000 2.040 110 C HN 0.763 nan 8.230 nan 0.000 0.460 111 K N 4.022 124.462 120.400 0.066 0.000 2.116 111 K HA 0.143 4.456 4.320 -0.011 0.000 0.203 111 K C 1.077 177.683 176.600 0.010 0.000 1.052 111 K CA 0.819 57.118 56.287 0.020 0.000 0.952 111 K CB -0.004 32.498 32.500 0.003 0.000 0.729 111 K HN 0.767 nan 8.250 nan 0.000 0.446 112 A N 2.295 125.153 122.820 0.064 0.000 2.511 112 A HA 0.002 4.316 4.320 -0.011 0.000 0.242 112 A C -0.411 177.178 177.584 0.008 0.000 1.069 112 A CA 0.051 52.107 52.037 0.033 0.000 0.763 112 A CB 0.133 19.177 19.000 0.073 0.000 1.001 112 A HN 0.357 nan 8.150 nan 0.000 0.498 113 K N 3.000 123.355 120.400 -0.075 0.000 2.312 113 K HA 0.409 4.722 4.320 -0.011 0.000 0.287 113 K C -1.017 175.611 176.600 0.047 0.000 1.062 113 K CA -0.073 56.195 56.287 -0.032 0.000 0.934 113 K CB 0.135 32.567 32.500 -0.115 0.000 1.027 113 K HN 0.624 nan 8.250 nan 0.000 0.478 114 I N 4.503 125.112 120.570 0.065 0.000 2.312 114 I HA 0.228 4.391 4.170 -0.011 0.000 0.290 114 I C -0.145 176.011 176.117 0.066 0.000 1.008 114 I CA -0.277 61.062 61.300 0.065 0.000 1.226 114 I CB 1.285 39.341 38.000 0.093 0.000 1.371 114 I HN 0.631 nan 8.210 nan 0.000 0.468 115 E N 5.610 125.848 120.200 0.064 0.000 2.383 115 E HA 0.478 4.822 4.350 -0.011 0.000 0.275 115 E C -1.230 175.399 176.600 0.047 0.000 0.918 115 E CA -0.988 55.459 56.400 0.078 0.000 0.764 115 E CB 2.931 32.738 29.700 0.180 0.000 1.252 115 E HN 0.414 nan 8.360 nan 0.000 0.449 116 L N 3.031 124.275 121.223 0.036 0.000 2.410 116 L HA 0.004 4.338 4.340 -0.011 0.000 0.273 116 L C 1.503 178.421 176.870 0.080 0.000 1.144 116 L CA -0.122 54.736 54.840 0.031 0.000 0.863 116 L CB 0.286 42.352 42.059 0.012 0.000 1.140 116 L HN 0.587 nan 8.230 nan 0.000 0.463 117 L N 4.351 125.615 121.223 0.067 0.000 2.021 117 L HA -0.164 4.169 4.340 -0.011 0.000 0.215 117 L C 2.191 179.162 176.870 0.169 0.000 1.074 117 L CA 2.371 57.279 54.840 0.113 0.000 0.760 117 L CB -0.921 41.173 42.059 0.059 0.000 0.889 117 L HN 0.774 nan 8.230 nan 0.000 0.433 118 G N -1.629 107.220 108.800 0.081 0.000 2.501 118 G HA2 -0.291 3.662 3.960 -0.011 0.000 0.220 118 G HA3 -0.291 3.662 3.960 -0.011 0.000 0.220 118 G C 1.559 176.481 174.900 0.038 0.000 1.114 118 G CA 1.047 46.181 45.100 0.056 0.000 0.757 118 G HN 0.643 nan 8.290 nan 0.000 0.559 119 S N -0.513 115.184 115.700 -0.004 0.000 2.474 119 S HA -0.052 4.411 4.470 -0.011 0.000 0.235 119 S C 1.774 176.222 174.600 -0.253 0.000 0.997 119 S CA 0.582 58.695 58.200 -0.144 0.000 0.949 119 S CB -0.493 62.575 63.200 -0.220 0.000 0.766 119 S HN 0.469 nan 8.310 nan 0.000 0.517 120 Y N 1.565 121.895 120.300 0.050 0.000 2.490 120 Y HA 0.327 4.871 4.550 -0.011 0.000 0.281 120 Y C 0.756 176.685 175.900 0.049 0.000 1.174 120 Y CA -0.573 57.570 58.100 0.071 0.000 1.295 120 Y CB -0.157 38.375 38.460 0.121 0.000 1.062 120 Y HN 0.234 nan 8.280 nan 0.000 0.522 121 D N 1.170 121.647 120.400 0.128 0.000 2.358 121 D HA 0.039 4.672 4.640 -0.011 0.000 0.258 121 D C -1.742 174.593 176.300 0.058 0.000 1.223 121 D CA -2.105 51.944 54.000 0.082 0.000 0.886 121 D CB 1.348 42.175 40.800 0.046 0.000 1.120 121 D HN 0.018 nan 8.370 nan 0.000 0.482 122 P HA -0.156 nan 4.420 nan 0.000 0.216 122 P C 0.777 178.093 177.300 0.028 0.000 1.150 122 P CA 1.270 64.395 63.100 0.043 0.000 0.843 122 P CB 0.177 31.901 31.700 0.040 0.000 0.787 123 Q N -0.905 118.910 119.800 0.024 0.000 2.482 123 Q HA 0.026 4.360 4.340 -0.011 0.000 0.209 123 Q C 0.155 176.163 176.000 0.013 0.000 0.961 123 Q CA 0.235 56.049 55.803 0.017 0.000 0.945 123 Q CB -0.243 28.504 28.738 0.016 0.000 1.012 123 Q HN 0.199 nan 8.270 nan 0.000 0.515 124 K N 0.284 120.692 120.400 0.014 0.000 3.192 124 K HA -0.141 4.172 4.320 -0.011 0.000 0.278 124 K C -0.843 175.760 176.600 0.005 0.000 1.164 124 K CA 0.282 56.573 56.287 0.006 0.000 0.816 124 K CB -0.897 31.605 32.500 0.003 0.000 1.256 124 K HN 0.150 nan 8.250 nan 0.000 0.497 125 Q N 1.018 120.822 119.800 0.008 0.000 2.406 125 Q HA 0.119 4.452 4.340 -0.011 0.000 0.242 125 Q C 0.952 176.955 176.000 0.006 0.000 1.036 125 Q CA -0.117 55.689 55.803 0.006 0.000 0.904 125 Q CB 1.286 30.027 28.738 0.006 0.000 1.244 125 Q HN 0.165 nan 8.270 nan 0.000 0.478 126 L N 2.868 124.092 121.223 0.002 0.000 2.217 126 L HA 0.049 4.382 4.340 -0.011 0.000 0.211 126 L C 0.283 177.155 176.870 0.003 0.000 1.107 126 L CA 1.285 56.125 54.840 -0.000 0.000 0.783 126 L CB 0.375 42.431 42.059 -0.005 0.000 0.919 126 L HN 0.425 nan 8.230 nan 0.000 0.442 127 I N 0.269 120.841 120.570 0.002 0.000 2.433 127 I HA 0.250 4.414 4.170 -0.011 0.000 0.292 127 I C -0.255 175.860 176.117 -0.003 0.000 1.001 127 I CA -0.629 60.672 61.300 0.001 0.000 1.119 127 I CB 1.541 39.542 38.000 0.003 0.000 1.289 127 I HN -0.152 nan 8.210 nan 0.000 0.438 128 I N 5.467 126.032 120.570 -0.008 0.000 2.371 128 I HA 0.242 4.406 4.170 -0.011 0.000 0.282 128 I C 0.537 176.639 176.117 -0.024 0.000 1.031 128 I CA -0.448 60.839 61.300 -0.021 0.000 1.180 128 I CB 0.763 38.745 38.000 -0.030 0.000 1.336 128 I HN 0.494 nan 8.210 nan 0.000 0.467 129 E N 3.735 123.921 120.200 -0.023 0.000 2.373 129 E HA 0.050 4.393 4.350 -0.011 0.000 0.263 129 E C -0.494 176.082 176.600 -0.039 0.000 1.073 129 E CA -0.602 55.789 56.400 -0.015 0.000 0.894 129 E CB 1.053 30.750 29.700 -0.004 0.000 1.008 129 E HN 0.374 nan 8.360 nan 0.000 0.420 130 D N 2.775 123.171 120.400 -0.008 0.000 2.382 130 D HA 0.004 4.637 4.640 -0.011 0.000 0.259 130 D C -1.575 174.690 176.300 -0.059 0.000 1.224 130 D CA -1.582 52.409 54.000 -0.015 0.000 0.894 130 D CB 0.768 41.610 40.800 0.071 0.000 1.127 130 D HN 0.130 nan 8.370 nan 0.000 0.487 131 P HA -0.042 nan 4.420 nan 0.000 0.257 131 P C 1.029 178.161 177.300 -0.279 0.000 1.281 131 P CA 0.002 62.864 63.100 -0.398 0.000 0.826 131 P CB -0.043 31.052 31.700 -1.009 0.000 1.237 132 Y N 0.971 121.125 120.300 -0.243 0.000 2.165 132 Y HA -0.213 4.329 4.550 -0.015 0.000 0.286 132 Y C 1.276 177.028 175.900 -0.245 0.000 1.155 132 Y CA 1.708 59.677 58.100 -0.217 0.000 1.164 132 Y CB -0.674 37.551 38.460 -0.391 0.000 0.978 132 Y HN -0.155 nan 8.280 nan 0.000 0.513 133 Y N 0.252 120.606 120.300 0.090 0.000 2.462 133 Y HA 0.286 4.834 4.550 -0.005 0.000 0.293 133 Y C 1.279 177.182 175.900 0.005 0.000 1.195 133 Y CA -0.055 58.054 58.100 0.015 0.000 1.276 133 Y CB -0.443 38.070 38.460 0.087 0.000 1.082 133 Y HN 0.076 nan 8.280 nan 0.000 0.514 134 G N 0.049 108.909 108.800 0.098 0.000 2.990 134 G HA2 0.347 4.301 3.960 -0.011 0.000 0.208 134 G HA3 0.347 4.301 3.960 -0.011 0.000 0.208 134 G C -0.337 174.643 174.900 0.134 0.000 1.334 134 G CA -0.676 44.486 45.100 0.102 0.000 1.024 134 G HN 0.230 nan 8.290 nan 0.000 0.574 135 N N -1.731 117.058 118.700 0.148 0.000 3.184 135 N HA 0.206 4.940 4.740 -0.011 0.000 0.353 135 N C 0.326 175.979 175.510 0.239 0.000 1.441 135 N CA -0.481 52.656 53.050 0.145 0.000 0.723 135 N CB 0.229 38.757 38.487 0.068 0.000 1.547 135 N HN 0.320 nan 8.380 nan 0.000 0.624 136 D N -0.263 120.205 120.400 0.113 0.000 2.178 136 D HA -0.121 4.512 4.640 -0.011 0.000 0.201 136 D C 1.517 177.916 176.300 0.165 0.000 0.980 136 D CA 1.767 55.829 54.000 0.104 0.000 0.842 136 D CB -0.048 40.748 40.800 -0.007 0.000 0.948 136 D HN 0.642 nan 8.370 nan 0.000 0.472 137 S N 1.203 116.975 115.700 0.121 0.000 2.383 137 S HA -0.147 4.317 4.470 -0.011 0.000 0.227 137 S C 1.535 176.207 174.600 0.120 0.000 1.026 137 S CA 0.838 59.100 58.200 0.103 0.000 0.981 137 S CB -0.202 63.038 63.200 0.067 0.000 0.818 137 S HN 0.200 nan 8.310 nan 0.000 0.472 138 D N 0.970 121.446 120.400 0.127 0.000 2.144 138 D HA -0.051 4.582 4.640 -0.011 0.000 0.199 138 D C 1.494 177.803 176.300 0.014 0.000 0.984 138 D CA 1.068 55.098 54.000 0.051 0.000 0.834 138 D CB -0.267 40.533 40.800 0.000 0.000 0.955 138 D HN 0.411 nan 8.370 nan 0.000 0.465 139 F N 1.256 121.229 119.950 0.038 0.000 2.146 139 F HA -0.094 4.423 4.527 -0.016 0.000 0.298 139 F C 2.533 178.385 175.800 0.088 0.000 1.096 139 F CA 0.756 58.788 58.000 0.053 0.000 1.275 139 F CB -0.386 38.636 39.000 0.036 0.000 1.008 139 F HN -0.147 nan 8.300 nan 0.000 0.480 140 E N 0.583 120.935 120.200 0.252 0.000 2.110 140 E HA -0.149 4.194 4.350 -0.011 0.000 0.193 140 E C 2.134 178.845 176.600 0.185 0.000 0.988 140 E CA 1.247 57.775 56.400 0.214 0.000 0.804 140 E CB -0.443 29.353 29.700 0.160 0.000 0.745 140 E HN 0.161 nan 8.360 nan 0.000 0.458 141 V N -0.326 119.658 119.914 0.117 0.000 2.343 141 V HA -0.233 3.880 4.120 -0.011 0.000 0.247 141 V C 2.366 178.490 176.094 0.050 0.000 1.051 141 V CA 1.572 63.914 62.300 0.070 0.000 1.036 141 V CB -0.391 31.454 31.823 0.037 0.000 0.654 141 V HN 0.198 nan 8.190 nan 0.000 0.451 142 V N -0.927 119.007 119.914 0.033 0.000 2.358 142 V HA -0.288 3.826 4.120 -0.011 0.000 0.246 142 V C 2.177 178.277 176.094 0.011 0.000 1.047 142 V CA 2.400 64.695 62.300 -0.009 0.000 1.035 142 V CB -0.737 31.043 31.823 -0.071 0.000 0.658 142 V HN 0.685 nan 8.190 nan 0.000 0.452 143 Y N 0.976 121.256 120.300 -0.034 0.000 2.097 143 Y HA -0.277 4.264 4.550 -0.014 0.000 0.282 143 Y C 2.747 178.577 175.900 -0.116 0.000 1.152 143 Y CA 1.959 60.012 58.100 -0.079 0.000 1.136 143 Y CB -0.199 38.214 38.460 -0.079 0.000 0.975 143 Y HN 0.203 nan 8.280 nan 0.000 0.498 144 Q N 0.521 120.340 119.800 0.031 0.000 2.135 144 Q HA -0.255 4.079 4.340 -0.011 0.000 0.204 144 Q C 2.169 178.096 176.000 -0.121 0.000 0.981 144 Q CA 2.087 57.855 55.803 -0.058 0.000 0.856 144 Q CB -0.506 28.269 28.738 0.062 0.000 0.902 144 Q HN 0.705 nan 8.270 nan 0.000 0.425 145 Q N -0.481 119.268 119.800 -0.085 0.000 2.016 145 Q HA -0.122 4.212 4.340 -0.011 0.000 0.200 145 Q C 2.485 178.411 176.000 -0.123 0.000 0.978 145 Q CA 1.477 57.235 55.803 -0.075 0.000 0.833 145 Q CB -0.189 28.521 28.738 -0.046 0.000 0.895 145 Q HN 0.392 nan 8.270 nan 0.000 0.427 146 C N 0.539 119.726 119.300 -0.188 0.000 2.393 146 C HA -0.189 4.265 4.460 -0.011 0.000 0.276 146 C C 2.621 177.442 174.990 -0.282 0.000 1.215 146 C CA 0.663 59.533 59.018 -0.247 0.000 1.743 146 C CB -1.131 26.419 27.740 -0.317 0.000 2.044 146 C HN 0.514 nan 8.230 nan 0.000 0.464 147 L N 2.427 123.391 121.223 -0.432 0.000 1.989 147 L HA -0.196 4.137 4.340 -0.011 0.000 0.211 147 L C 2.897 179.660 176.870 -0.178 0.000 1.071 147 L CA 2.465 57.076 54.840 -0.382 0.000 0.749 147 L CB -0.845 40.905 42.059 -0.514 0.000 0.890 147 L HN 0.451 nan 8.230 nan 0.000 0.431 148 R N -1.448 118.974 120.500 -0.130 0.000 2.092 148 R HA -0.123 4.210 4.340 -0.011 0.000 0.231 148 R C 2.229 178.534 176.300 0.008 0.000 1.119 148 R CA 1.646 57.719 56.100 -0.045 0.000 0.970 148 R CB -1.695 28.590 30.300 -0.025 0.000 0.864 148 R HN 0.429 nan 8.270 nan 0.000 0.440 149 C N 0.931 120.237 119.300 0.011 0.000 2.432 149 C HA -0.077 4.376 4.460 -0.011 0.000 0.277 149 C C 3.103 178.147 174.990 0.091 0.000 1.249 149 C CA 0.511 59.579 59.018 0.083 0.000 1.725 149 C CB -0.998 26.785 27.740 0.071 0.000 2.028 149 C HN 0.696 nan 8.230 nan 0.000 0.477 150 C N 0.536 119.863 119.300 0.045 0.000 2.429 150 C HA -0.125 4.329 4.460 -0.011 0.000 0.277 150 C C 2.719 177.809 174.990 0.166 0.000 1.262 150 C CA 1.041 60.152 59.018 0.155 0.000 1.733 150 C CB -1.182 26.634 27.740 0.127 0.000 2.010 150 C HN 0.619 nan 8.230 nan 0.000 0.483 151 K N 0.940 121.372 120.400 0.054 0.000 2.032 151 K HA -0.158 4.156 4.320 -0.011 0.000 0.209 151 K C 2.240 178.883 176.600 0.072 0.000 1.048 151 K CA 1.746 58.052 56.287 0.033 0.000 0.927 151 K CB -0.332 32.168 32.500 0.000 0.000 0.712 151 K HN 0.498 nan 8.250 nan 0.000 0.441 152 A N 0.791 123.671 122.820 0.100 0.000 1.930 152 A HA -0.160 4.154 4.320 -0.011 0.000 0.217 152 A C 1.976 179.638 177.584 0.129 0.000 1.175 152 A CA 1.066 53.183 52.037 0.134 0.000 0.627 152 A CB -0.653 18.458 19.000 0.185 0.000 0.815 152 A HN 0.374 nan 8.150 nan 0.000 0.443 153 F N 0.150 120.027 119.950 -0.122 0.000 2.095 153 F HA -0.174 4.348 4.527 -0.008 0.000 0.298 153 F C 1.835 177.548 175.800 -0.145 0.000 1.104 153 F CA 1.788 59.526 58.000 -0.438 0.000 1.232 153 F CB -0.305 38.271 39.000 -0.708 0.000 0.987 153 F HN 0.188 nan 8.300 nan 0.000 0.475 154 L N 0.751 121.986 121.223 0.022 0.000 2.017 154 L HA -0.168 4.166 4.340 -0.011 0.000 0.208 154 L C 2.318 179.255 176.870 0.112 0.000 1.073 154 L CA 1.821 56.691 54.840 0.050 0.000 0.745 154 L CB -1.097 41.001 42.059 0.065 0.000 0.894 154 L HN 0.124 nan 8.230 nan 0.000 0.432 155 E N -0.618 119.632 120.200 0.083 0.000 2.208 155 E HA -0.215 4.129 4.350 -0.011 0.000 0.193 155 E C 2.138 178.780 176.600 0.070 0.000 0.988 155 E CA 0.643 57.106 56.400 0.105 0.000 0.828 155 E CB -0.050 29.694 29.700 0.074 0.000 0.763 155 E HN 0.486 nan 8.360 nan 0.000 0.478 156 K N 0.672 121.078 120.400 0.011 0.000 2.057 156 K HA -0.111 4.203 4.320 -0.011 0.000 0.206 156 K C 2.139 178.698 176.600 -0.067 0.000 1.050 156 K CA 1.804 58.095 56.287 0.007 0.000 0.935 156 K CB -0.039 32.502 32.500 0.069 0.000 0.715 156 K HN 0.163 nan 8.250 nan 0.000 0.439 157 T N -1.271 113.154 114.554 -0.215 0.000 2.746 157 T HA -0.137 4.206 4.350 -0.011 0.000 0.267 157 T C 0.921 175.447 174.700 -0.289 0.000 1.039 157 T CA 0.903 62.816 62.100 -0.312 0.000 1.142 157 T CB -0.457 68.117 68.868 -0.489 0.000 0.866 157 T HN 0.061 nan 8.240 nan 0.000 0.444 158 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 158 Y HA 0.000 4.543 4.550 -0.012 0.000 0.201 158 Y CA 0.000 58.109 58.100 0.016 0.000 1.940 158 Y CB 0.000 38.477 38.460 0.029 0.000 1.050 158 Y HN 0.000 nan 8.280 nan 0.000 0.758