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 3msw_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXTNNG KQFIHNDTXE GGKLVCREIY DATA SEQUENCE AXNDAASGIL NPVKXYKYSY DTDQQKTVKS TYAWNIFKNT WETESRTVIS DATA SEQUENCE RYETETSVEY SVWNKEKGSF DLSKKYIYIT DNNNQLIAQY AYKXNSRTNQ DATA SEQUENCE WILEKDALTP IYEN 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.846 3.960 -0.190 0.000 0.244 0 G C 0.000 174.941 174.900 0.068 0.000 0.946 0 G CA 0.000 45.176 45.100 0.127 0.000 0.502 27 N N 2.892 121.614 118.700 0.037 0.000 2.188 27 N HA -0.061 4.565 4.740 -0.190 0.000 0.184 27 N C 1.662 177.193 175.510 0.035 0.000 1.018 27 N CA 1.905 54.976 53.050 0.034 0.000 0.858 27 N CB -0.131 38.377 38.487 0.036 0.000 0.989 27 N HN 0.812 nan 8.380 nan 0.000 0.426 28 N N -0.579 118.149 118.700 0.046 0.000 2.353 28 N HA 0.086 4.712 4.740 -0.190 0.000 0.185 28 N C 0.986 176.511 175.510 0.026 0.000 1.098 28 N CA 0.819 53.897 53.050 0.046 0.000 0.872 28 N CB -0.184 38.345 38.487 0.070 0.000 0.970 28 N HN 0.150 nan 8.380 nan 0.000 0.467 29 G N -0.073 108.736 108.800 0.015 0.000 2.160 29 G HA2 -0.320 3.526 3.960 -0.190 0.000 0.251 29 G HA3 -0.320 3.526 3.960 -0.190 0.000 0.251 29 G C -0.539 174.332 174.900 -0.049 0.000 1.008 29 G CA 0.324 45.418 45.100 -0.011 0.000 0.724 29 G HN 0.494 nan 8.290 nan 0.000 0.514 30 K N 0.357 120.722 120.400 -0.059 0.000 2.240 30 K HA 0.439 4.645 4.320 -0.190 0.000 0.271 30 K C 0.174 176.581 176.600 -0.323 0.000 1.018 30 K CA -0.455 55.707 56.287 -0.209 0.000 0.874 30 K CB 1.461 33.862 32.500 -0.165 0.000 1.098 30 K HN 0.324 nan 8.250 nan 0.000 0.458 31 Q N 3.531 123.082 119.800 -0.415 0.000 2.256 31 Q HA 0.390 4.616 4.340 -0.190 0.000 0.257 31 Q C -1.338 174.330 176.000 -0.554 0.000 0.936 31 Q CA -0.533 55.084 55.803 -0.310 0.000 0.903 31 Q CB 0.715 29.364 28.738 -0.150 0.000 1.263 31 Q HN 0.391 nan 8.270 nan 0.000 0.440 32 F N 2.636 122.622 119.950 0.060 0.000 2.588 32 F HA 0.607 5.030 4.527 -0.174 0.000 0.314 32 F C -0.220 175.629 175.800 0.081 0.000 1.069 32 F CA -0.710 57.341 58.000 0.084 0.000 0.931 32 F CB 1.573 40.632 39.000 0.100 0.000 1.260 32 F HN 0.383 nan 8.300 nan 0.000 0.465 33 I N 1.470 122.221 120.570 0.302 0.000 2.828 33 I HA 0.364 4.420 4.170 -0.190 0.000 0.302 33 I C -0.826 175.460 176.117 0.281 0.000 1.101 33 I CA -0.789 60.614 61.300 0.171 0.000 1.031 33 I CB 2.627 40.672 38.000 0.075 0.000 1.231 33 I HN 0.683 nan 8.210 nan 0.000 0.427 34 H N 2.436 121.633 119.070 0.212 0.000 2.771 34 H HA 0.574 5.019 4.556 -0.185 0.000 0.367 34 H C -1.681 173.773 175.328 0.211 0.000 1.172 34 H CA -0.916 55.265 56.048 0.222 0.000 1.186 34 H CB 2.337 32.189 29.762 0.151 0.000 1.790 34 H HN 0.492 nan 8.280 nan 0.000 0.556 35 N N 1.189 120.172 118.700 0.472 0.000 2.480 35 N HA 0.148 4.774 4.740 -0.190 0.000 0.289 35 N C -1.870 173.807 175.510 0.278 0.000 1.073 35 N CA -0.441 52.811 53.050 0.338 0.000 0.885 35 N CB 1.584 40.258 38.487 0.313 0.000 1.421 35 N HN 0.495 nan 8.380 nan 0.000 0.503 36 D N 1.460 122.007 120.400 0.246 0.000 2.210 36 D HA 0.397 4.923 4.640 -0.190 0.000 0.249 36 D C 0.031 176.397 176.300 0.110 0.000 1.078 36 D CA 0.194 54.287 54.000 0.154 0.000 0.875 36 D CB 1.387 42.264 40.800 0.129 0.000 1.175 36 D HN 0.388 nan 8.370 nan 0.000 0.440 40 G N 2.828 111.614 108.800 -0.023 0.000 2.305 40 G HA2 0.003 3.849 3.960 -0.190 0.000 0.287 40 G HA3 0.003 3.849 3.960 -0.190 0.000 0.287 40 G C 1.086 175.943 174.900 -0.071 0.000 1.036 40 G CA 1.347 46.422 45.100 -0.041 0.000 0.887 40 G HN 1.913 nan 8.290 nan 0.000 0.505 41 G N -1.839 106.922 108.800 -0.066 0.000 2.179 41 G HA2 -0.264 3.582 3.960 -0.190 0.000 0.260 41 G HA3 -0.264 3.582 3.960 -0.190 0.000 0.260 41 G C 0.292 175.115 174.900 -0.128 0.000 0.977 41 G CA 1.219 46.269 45.100 -0.084 0.000 0.641 41 G HN 1.024 nan 8.290 nan 0.000 0.533 42 K N -0.595 119.711 120.400 -0.157 0.000 2.267 42 K HA 0.652 4.858 4.320 -0.190 0.000 0.246 42 K C -0.450 176.089 176.600 -0.102 0.000 0.954 42 K CA -1.196 54.946 56.287 -0.243 0.000 0.824 42 K CB 2.250 34.408 32.500 -0.570 0.000 1.167 42 K HN 0.120 nan 8.250 nan 0.000 0.431 43 L N 3.575 124.742 121.223 -0.094 0.000 2.369 43 L HA 0.034 4.260 4.340 -0.190 0.000 0.279 43 L C 0.505 177.423 176.870 0.081 0.000 1.108 43 L CA 0.345 55.140 54.840 -0.075 0.000 0.852 43 L CB 0.866 42.761 42.059 -0.274 0.000 1.169 43 L HN 0.623 nan 8.230 nan 0.000 0.452 44 V N 2.138 122.156 119.914 0.174 0.000 3.523 44 V HA 0.318 4.324 4.120 -0.190 0.000 0.255 44 V C 0.553 176.852 176.094 0.342 0.000 1.226 44 V CA 0.356 62.831 62.300 0.292 0.000 1.092 44 V CB -0.021 31.924 31.823 0.203 0.000 0.817 44 V HN 0.808 nan 8.190 nan 0.000 0.458 45 C N 1.029 120.496 119.300 0.278 0.000 2.891 45 C HA 0.758 5.104 4.460 -0.190 0.000 0.342 45 C C -0.665 174.458 174.990 0.222 0.000 1.126 45 C CA -0.626 58.531 59.018 0.231 0.000 1.322 45 C CB 1.590 29.381 27.740 0.084 0.000 1.763 45 C HN 0.748 nan 8.230 nan 0.000 0.491 46 R N 3.796 124.432 120.500 0.228 0.000 2.502 46 R HA 0.570 4.796 4.340 -0.190 0.000 0.300 46 R C -1.092 175.170 176.300 -0.064 0.000 0.984 46 R CA -0.151 56.031 56.100 0.137 0.000 0.882 46 R CB 1.365 31.809 30.300 0.240 0.000 1.180 46 R HN 0.877 nan 8.270 nan 0.000 0.444 47 E N 5.570 125.745 120.200 -0.042 0.000 2.166 47 E HA 0.293 4.529 4.350 -0.190 0.000 0.275 47 E C -0.589 175.901 176.600 -0.184 0.000 0.941 47 E CA -0.849 55.428 56.400 -0.204 0.000 0.784 47 E CB 1.062 30.663 29.700 -0.166 0.000 1.115 47 E HN 0.435 nan 8.360 nan 0.000 0.399 48 I N 4.603 124.982 120.570 -0.319 0.000 2.359 48 I HA 0.305 4.361 4.170 -0.190 0.000 0.294 48 I C -0.617 175.358 176.117 -0.237 0.000 0.987 48 I CA -0.523 60.692 61.300 -0.142 0.000 1.225 48 I CB 0.287 38.182 38.000 -0.175 0.000 1.366 48 I HN 0.563 nan 8.210 nan 0.000 0.466 49 Y N 3.394 123.796 120.300 0.170 0.000 2.570 49 Y HA 0.790 5.230 4.550 -0.183 0.000 0.345 49 Y C 0.322 176.368 175.900 0.243 0.000 1.014 49 Y CA -0.811 57.379 58.100 0.150 0.000 1.063 49 Y CB 2.040 40.538 38.460 0.064 0.000 1.272 49 Y HN 0.678 nan 8.280 nan 0.000 0.477 53 D N -0.531 119.854 120.400 -0.024 0.000 2.837 53 D HA 0.659 5.185 4.640 -0.190 0.000 0.220 53 D C -0.206 176.080 176.300 -0.024 0.000 1.236 53 D CA -0.339 53.648 54.000 -0.022 0.000 0.838 53 D CB 1.874 42.663 40.800 -0.018 0.000 1.647 53 D HN 0.006 nan 8.370 nan 0.000 0.486 54 A N 1.746 124.553 122.820 -0.022 0.000 2.197 54 A HA 0.453 4.659 4.320 -0.190 0.000 0.210 54 A C 1.688 179.260 177.584 -0.019 0.000 1.180 54 A CA 0.930 52.953 52.037 -0.022 0.000 0.846 54 A CB 0.030 19.017 19.000 -0.021 0.000 0.884 54 A HN 0.512 nan 8.150 nan 0.000 0.487 55 A N 0.351 123.161 122.820 -0.017 0.000 2.119 55 A HA 0.072 4.278 4.320 -0.190 0.000 0.217 55 A C 2.195 179.769 177.584 -0.016 0.000 1.153 55 A CA 2.023 54.051 52.037 -0.014 0.000 0.692 55 A CB -0.335 18.658 19.000 -0.011 0.000 0.799 55 A HN 0.880 nan 8.150 nan 0.000 0.458 56 S N -3.566 112.122 115.700 -0.020 0.000 2.830 56 S HA 0.421 4.777 4.470 -0.190 0.000 0.249 56 S C 1.506 176.088 174.600 -0.030 0.000 1.084 56 S CA 1.205 59.391 58.200 -0.023 0.000 0.852 56 S CB -0.287 62.899 63.200 -0.023 0.000 0.802 56 S HN 1.825 nan 8.310 nan 0.000 0.481 57 G N 1.756 110.537 108.800 -0.032 0.000 2.148 57 G HA2 -0.220 3.626 3.960 -0.190 0.000 0.254 57 G HA3 -0.220 3.626 3.960 -0.190 0.000 0.254 57 G C -0.013 174.856 174.900 -0.051 0.000 0.981 57 G CA 0.306 45.382 45.100 -0.040 0.000 0.670 57 G HN 0.635 nan 8.290 nan 0.000 0.528 58 I N 0.939 121.480 120.570 -0.048 0.000 2.556 58 I HA 0.245 4.301 4.170 -0.190 0.000 0.284 58 I C 1.099 177.181 176.117 -0.058 0.000 1.114 58 I CA -0.395 60.870 61.300 -0.059 0.000 1.418 58 I CB 0.784 38.754 38.000 -0.050 0.000 1.394 58 I HN -0.016 nan 8.210 nan 0.000 0.552 59 L N 7.212 128.382 121.223 -0.088 0.000 2.313 59 L HA 0.211 4.437 4.340 -0.190 0.000 0.282 59 L C -0.057 176.855 176.870 0.069 0.000 1.092 59 L CA -0.152 54.660 54.840 -0.047 0.000 0.831 59 L CB -0.076 41.852 42.059 -0.219 0.000 1.159 59 L HN 0.610 nan 8.230 nan 0.000 0.442 60 N N 5.191 123.940 118.700 0.082 0.000 2.472 60 N HA 0.269 4.895 4.740 -0.190 0.000 0.277 60 N C -2.464 173.046 175.510 -0.000 0.000 1.081 60 N CA -1.257 51.788 53.050 -0.009 0.000 0.973 60 N CB 0.678 39.129 38.487 -0.060 0.000 1.105 60 N HN 0.352 nan 8.380 nan 0.000 0.470 61 P HA 0.007 nan 4.420 nan 0.000 0.271 61 P C -0.123 176.983 177.300 -0.324 0.000 1.216 61 P CA -0.057 62.741 63.100 -0.503 0.000 0.776 61 P CB 1.348 32.507 31.700 -0.901 0.000 0.881 62 V N 1.549 121.433 119.914 -0.050 0.000 3.103 62 V HA 0.229 4.234 4.120 -0.190 0.000 0.229 62 V C 0.727 176.975 176.094 0.258 0.000 1.304 62 V CA 1.282 63.652 62.300 0.116 0.000 1.298 62 V CB -0.119 31.781 31.823 0.128 0.000 1.093 62 V HN 0.456 nan 8.190 nan 0.000 0.489 66 K N 2.564 122.843 120.400 -0.201 0.000 2.292 66 K HA 0.672 4.878 4.320 -0.190 0.000 0.257 66 K C -1.730 174.666 176.600 -0.339 0.000 0.940 66 K CA -0.812 55.391 56.287 -0.141 0.000 0.811 66 K CB 1.613 34.112 32.500 -0.002 0.000 1.120 66 K HN 0.508 nan 8.250 nan 0.000 0.428 67 Y N 0.404 120.664 120.300 -0.066 0.000 2.335 67 Y HA 0.312 4.762 4.550 -0.166 0.000 0.338 67 Y C 0.304 176.014 175.900 -0.316 0.000 0.977 67 Y CA -0.769 57.183 58.100 -0.247 0.000 1.114 67 Y CB 2.164 40.445 38.460 -0.299 0.000 1.182 67 Y HN 0.384 nan 8.280 nan 0.000 0.463 68 S N 4.078 119.621 115.700 -0.262 0.000 2.566 68 S HA 0.559 4.915 4.470 -0.190 0.000 0.324 68 S C -1.415 173.009 174.600 -0.293 0.000 1.081 68 S CA -0.501 57.590 58.200 -0.181 0.000 1.105 68 S CB -0.062 63.085 63.200 -0.087 0.000 0.981 68 S HN 0.480 nan 8.310 nan 0.000 0.464 69 Y N 2.452 122.777 120.300 0.042 0.000 2.376 69 Y HA 0.581 5.025 4.550 -0.177 0.000 0.325 69 Y C 0.520 176.424 175.900 0.006 0.000 1.199 69 Y CA -0.743 57.369 58.100 0.020 0.000 1.206 69 Y CB 1.188 39.654 38.460 0.010 0.000 1.229 69 Y HN 0.564 nan 8.280 nan 0.000 0.480 70 D N 0.712 121.200 120.400 0.148 0.000 2.328 70 D HA 0.145 4.671 4.640 -0.190 0.000 0.243 70 D C 0.156 176.492 176.300 0.059 0.000 1.324 70 D CA -0.083 53.964 54.000 0.078 0.000 0.966 70 D CB 1.155 41.976 40.800 0.036 0.000 1.324 70 D HN 0.617 nan 8.370 nan 0.000 0.549 71 T N 1.562 116.150 114.554 0.056 0.000 2.684 71 T HA -0.193 4.043 4.350 -0.190 0.000 0.267 71 T C 1.392 176.097 174.700 0.008 0.000 1.036 71 T CA 1.786 63.901 62.100 0.025 0.000 1.148 71 T CB -0.075 68.797 68.868 0.008 0.000 0.863 71 T HN 0.521 nan 8.240 nan 0.000 0.436 72 D N 0.277 120.684 120.400 0.011 0.000 2.123 72 D HA -0.160 4.366 4.640 -0.190 0.000 0.196 72 D C 2.116 178.417 176.300 0.000 0.000 0.992 72 D CA 1.079 55.083 54.000 0.006 0.000 0.833 72 D CB -0.057 40.749 40.800 0.011 0.000 0.954 72 D HN 0.180 nan 8.370 nan 0.000 0.455 73 Q N -0.345 119.454 119.800 -0.002 0.000 2.392 73 Q HA 0.090 4.316 4.340 -0.190 0.000 0.203 73 Q C -0.144 175.824 176.000 -0.052 0.000 0.917 73 Q CA 0.194 55.988 55.803 -0.014 0.000 0.939 73 Q CB 0.060 28.796 28.738 -0.005 0.000 1.063 73 Q HN 0.182 nan 8.270 nan 0.000 0.516 74 Q N -0.049 119.721 119.800 -0.049 0.000 2.451 74 Q HA -0.242 3.984 4.340 -0.190 0.000 0.305 74 Q C -0.936 174.998 176.000 -0.111 0.000 1.345 74 Q CA 1.234 56.987 55.803 -0.084 0.000 0.854 74 Q CB -1.633 27.024 28.738 -0.134 0.000 1.162 74 Q HN 0.473 nan 8.270 nan 0.000 0.440 75 K N -0.133 120.235 120.400 -0.053 0.000 2.482 75 K HA 0.531 4.737 4.320 -0.190 0.000 0.251 75 K C -1.068 175.518 176.600 -0.024 0.000 0.936 75 K CA -0.351 55.903 56.287 -0.055 0.000 0.791 75 K CB 1.505 33.973 32.500 -0.054 0.000 1.213 75 K HN -0.065 nan 8.250 nan 0.000 0.428 76 T N 2.709 117.239 114.554 -0.039 0.000 2.807 76 T HA 0.367 4.603 4.350 -0.190 0.000 0.279 76 T C -1.010 173.621 174.700 -0.115 0.000 0.993 76 T CA -0.610 61.433 62.100 -0.095 0.000 0.970 76 T CB 1.432 70.266 68.868 -0.057 0.000 0.950 76 T HN 0.299 nan 8.240 nan 0.000 0.441 77 V N 3.899 123.713 119.914 -0.166 0.000 2.384 77 V HA 0.479 4.485 4.120 -0.190 0.000 0.287 77 V C 0.092 176.059 176.094 -0.212 0.000 1.020 77 V CA -0.870 61.334 62.300 -0.160 0.000 0.850 77 V CB 1.458 33.198 31.823 -0.138 0.000 0.987 77 V HN 0.733 nan 8.190 nan 0.000 0.436 78 K N 3.254 123.518 120.400 -0.228 0.000 2.293 78 K HA 0.561 4.766 4.320 -0.190 0.000 0.267 78 K C -0.506 175.900 176.600 -0.324 0.000 1.010 78 K CA -0.173 55.893 56.287 -0.368 0.000 0.875 78 K CB 1.150 33.431 32.500 -0.365 0.000 1.106 78 K HN 0.676 nan 8.250 nan 0.000 0.450 79 S N 2.227 117.738 115.700 -0.315 0.000 2.451 79 S HA 0.327 4.683 4.470 -0.190 0.000 0.301 79 S C -0.774 173.631 174.600 -0.324 0.000 1.116 79 S CA -0.605 57.413 58.200 -0.303 0.000 1.093 79 S CB 1.765 64.851 63.200 -0.189 0.000 1.017 79 S HN 0.583 nan 8.310 nan 0.000 0.482 80 T N 3.457 117.790 114.554 -0.368 0.000 2.823 80 T HA 0.560 4.796 4.350 -0.190 0.000 0.279 80 T C -1.230 173.154 174.700 -0.526 0.000 0.998 80 T CA -0.270 61.721 62.100 -0.180 0.000 0.994 80 T CB 0.379 69.301 68.868 0.089 0.000 0.960 80 T HN 0.449 nan 8.240 nan 0.000 0.448 81 Y N 0.657 120.937 120.300 -0.033 0.000 2.462 81 Y HA 0.658 5.131 4.550 -0.129 0.000 0.346 81 Y C 0.134 176.146 175.900 0.186 0.000 0.976 81 Y CA -1.217 56.896 58.100 0.022 0.000 1.044 81 Y CB 1.743 40.135 38.460 -0.113 0.000 1.230 81 Y HN 0.775 nan 8.280 nan 0.000 0.455 82 A N 2.691 125.772 122.820 0.434 0.000 2.337 82 A HA 0.384 4.590 4.320 -0.190 0.000 0.329 82 A C -1.412 176.474 177.584 0.503 0.000 1.146 82 A CA -0.697 51.593 52.037 0.421 0.000 0.800 82 A CB 0.874 20.016 19.000 0.238 0.000 1.220 82 A HN 0.894 nan 8.150 nan 0.000 0.472 83 W N 4.122 125.519 121.300 0.162 0.000 2.368 83 W HA 0.088 4.629 4.660 -0.198 0.000 0.316 83 W C -0.351 176.096 176.519 -0.121 0.000 1.375 83 W CA -0.085 57.122 57.345 -0.230 0.000 1.261 83 W CB 0.563 29.763 29.460 -0.434 0.000 1.298 83 W HN 0.744 nan 8.180 nan 0.000 0.539 84 N N 6.783 125.092 118.700 -0.652 0.000 2.415 84 N HA -0.015 4.611 4.740 -0.190 0.000 0.246 84 N C 1.141 176.272 175.510 -0.631 0.000 1.078 84 N CA -0.120 52.670 53.050 -0.433 0.000 0.942 84 N CB 0.464 38.780 38.487 -0.284 0.000 1.140 84 N HN 0.599 nan 8.380 nan 0.000 0.501 85 I N 0.531 120.847 120.570 -0.424 0.000 2.614 85 I HA -0.065 3.991 4.170 -0.190 0.000 0.258 85 I C 0.567 176.421 176.117 -0.438 0.000 1.189 85 I CA 0.876 61.941 61.300 -0.392 0.000 1.462 85 I CB -0.234 37.542 38.000 -0.372 0.000 1.092 85 I HN 0.143 nan 8.210 nan 0.000 0.442 86 F N 1.860 121.739 119.950 -0.118 0.000 2.179 86 F HA 0.128 4.539 4.527 -0.194 0.000 0.292 86 F C 2.408 178.137 175.800 -0.118 0.000 1.089 86 F CA 1.143 59.091 58.000 -0.086 0.000 1.295 86 F CB -0.447 38.515 39.000 -0.063 0.000 1.041 86 F HN -0.139 nan 8.300 nan 0.000 0.487 87 K N -0.433 119.953 120.400 -0.024 0.000 2.361 87 K HA 0.019 4.225 4.320 -0.190 0.000 0.196 87 K C -0.068 176.382 176.600 -0.251 0.000 1.039 87 K CA 0.355 56.572 56.287 -0.117 0.000 1.001 87 K CB -0.107 32.315 32.500 -0.130 0.000 0.795 87 K HN 0.020 nan 8.250 nan 0.000 0.495 88 N N 1.394 119.832 118.700 -0.436 0.000 2.738 88 N HA -0.144 4.482 4.740 -0.190 0.000 0.249 88 N C -1.393 173.551 175.510 -0.943 0.000 1.047 88 N CA 1.296 54.006 53.050 -0.566 0.000 0.707 88 N CB -0.980 37.476 38.487 -0.053 0.000 0.937 88 N HN 0.475 nan 8.380 nan 0.000 0.545 89 T N -4.786 108.949 114.554 -1.364 0.000 2.841 89 T HA 0.656 4.892 4.350 -0.190 0.000 0.296 89 T C -0.438 173.621 174.700 -1.068 0.000 1.166 89 T CA -0.965 60.540 62.100 -0.993 0.000 1.007 89 T CB 0.989 69.620 68.868 -0.394 0.000 1.253 89 T HN 0.234 nan 8.240 nan 0.000 0.511 90 W N 1.319 122.424 121.300 -0.326 0.000 2.313 90 W HA 0.528 5.075 4.660 -0.188 0.000 0.328 90 W C 0.602 177.076 176.519 -0.076 0.000 1.197 90 W CA -0.354 56.938 57.345 -0.089 0.000 1.235 90 W CB 0.834 30.285 29.460 -0.015 0.000 1.158 90 W HN 0.946 nan 8.180 nan 0.000 0.578 91 E N 0.498 120.879 120.200 0.302 0.000 2.272 91 E HA 0.408 4.644 4.350 -0.190 0.000 0.269 91 E C -0.928 175.783 176.600 0.185 0.000 0.877 91 E CA -0.968 55.527 56.400 0.158 0.000 0.755 91 E CB 1.333 31.073 29.700 0.067 0.000 1.192 91 E HN 0.110 nan 8.360 nan 0.000 0.422 92 T N 2.410 116.921 114.554 -0.071 0.000 2.871 92 T HA -0.038 4.198 4.350 -0.190 0.000 0.296 92 T C 0.547 175.110 174.700 -0.229 0.000 0.998 92 T CA 0.417 62.275 62.100 -0.404 0.000 1.162 92 T CB 0.833 69.026 68.868 -1.125 0.000 0.947 92 T HN 0.728 nan 8.240 nan 0.000 0.536 93 E N 2.220 122.350 120.200 -0.118 0.000 2.279 93 E HA 0.118 4.354 4.350 -0.190 0.000 0.199 93 E C 0.657 177.366 176.600 0.182 0.000 0.893 93 E CA 0.157 56.606 56.400 0.082 0.000 0.978 93 E CB 0.610 30.364 29.700 0.091 0.000 0.964 93 E HN 0.694 nan 8.360 nan 0.000 0.486 94 S N -0.982 114.800 115.700 0.137 0.000 2.643 94 S HA 0.572 4.928 4.470 -0.190 0.000 0.270 94 S C -1.089 173.478 174.600 -0.056 0.000 1.166 94 S CA -1.062 57.223 58.200 0.142 0.000 0.815 94 S CB 2.085 65.285 63.200 -0.000 0.000 1.139 94 S HN 0.191 nan 8.310 nan 0.000 0.472 95 R N 0.040 120.334 120.500 -0.343 0.000 2.604 95 R HA 0.666 4.892 4.340 -0.190 0.000 0.281 95 R C -1.737 174.391 176.300 -0.288 0.000 1.020 95 R CA -0.269 55.526 56.100 -0.507 0.000 0.899 95 R CB 2.194 31.803 30.300 -1.152 0.000 1.205 95 R HN 0.820 nan 8.270 nan 0.000 0.450 96 T N 3.284 117.744 114.554 -0.158 0.000 2.809 96 T HA 0.369 4.605 4.350 -0.190 0.000 0.284 96 T C -1.003 173.659 174.700 -0.064 0.000 0.992 96 T CA -0.535 61.554 62.100 -0.017 0.000 0.957 96 T CB 1.573 70.477 68.868 0.059 0.000 0.942 96 T HN 0.235 nan 8.240 nan 0.000 0.439 97 V N 4.913 124.811 119.914 -0.026 0.000 2.357 97 V HA 0.490 4.496 4.120 -0.190 0.000 0.284 97 V C -0.454 175.647 176.094 0.012 0.000 1.018 97 V CA -0.788 61.493 62.300 -0.032 0.000 0.841 97 V CB 1.026 32.828 31.823 -0.036 0.000 0.991 97 V HN 0.761 nan 8.190 nan 0.000 0.437 98 I N 4.002 124.572 120.570 -0.000 0.000 2.330 98 I HA 0.451 4.507 4.170 -0.190 0.000 0.289 98 I C 0.304 176.407 176.117 -0.025 0.000 1.001 98 I CA 0.469 61.781 61.300 0.020 0.000 1.193 98 I CB 1.778 39.794 38.000 0.026 0.000 1.345 98 I HN 0.502 nan 8.210 nan 0.000 0.461 99 S N 6.205 121.881 115.700 -0.040 0.000 2.473 99 S HA 0.602 4.958 4.470 -0.190 0.000 0.307 99 S C -0.390 174.022 174.600 -0.313 0.000 1.094 99 S CA -0.940 57.135 58.200 -0.208 0.000 1.070 99 S CB 1.417 64.507 63.200 -0.183 0.000 1.019 99 S HN 0.349 nan 8.310 nan 0.000 0.480 100 R N 2.021 122.254 120.500 -0.445 0.000 2.393 100 R HA 0.347 4.573 4.340 -0.190 0.000 0.310 100 R C -1.315 174.675 176.300 -0.517 0.000 0.968 100 R CA -0.384 55.529 56.100 -0.312 0.000 0.867 100 R CB 0.954 31.171 30.300 -0.137 0.000 1.124 100 R HN 0.732 nan 8.270 nan 0.000 0.450 101 Y N 0.763 121.078 120.300 0.024 0.000 2.555 101 Y HA 0.134 4.568 4.550 -0.193 0.000 0.317 101 Y C 1.065 176.974 175.900 0.016 0.000 0.928 101 Y CA -0.428 57.681 58.100 0.015 0.000 1.116 101 Y CB 0.286 38.751 38.460 0.008 0.000 1.169 101 Y HN 0.840 nan 8.280 nan 0.000 0.627 102 E N -0.110 120.151 120.200 0.102 0.000 3.686 102 E HA -0.393 3.843 4.350 -0.190 0.000 0.288 102 E C 1.527 178.169 176.600 0.070 0.000 1.279 102 E CA 2.690 59.132 56.400 0.069 0.000 1.885 102 E CB -1.180 28.558 29.700 0.065 0.000 1.723 102 E HN 0.531 nan 8.360 nan 0.000 0.357 103 T N -0.573 114.025 114.554 0.073 0.000 3.055 103 T HA 0.065 4.301 4.350 -0.190 0.000 0.265 103 T C 0.752 175.504 174.700 0.087 0.000 1.111 103 T CA 1.289 63.425 62.100 0.059 0.000 1.118 103 T CB 0.067 68.956 68.868 0.034 0.000 0.909 103 T HN 0.349 nan 8.240 nan 0.000 0.501 104 E N 0.722 121.002 120.200 0.133 0.000 2.199 104 E HA 0.439 4.675 4.350 -0.190 0.000 0.269 104 E C -1.369 175.376 176.600 0.242 0.000 0.899 104 E CA -0.657 55.848 56.400 0.174 0.000 0.772 104 E CB 1.557 31.340 29.700 0.139 0.000 1.155 104 E HN 0.110 nan 8.360 nan 0.000 0.408 105 T N 2.346 117.045 114.554 0.242 0.000 2.812 105 T HA 0.308 4.544 4.350 -0.190 0.000 0.282 105 T C -0.935 173.926 174.700 0.269 0.000 0.990 105 T CA -0.598 61.647 62.100 0.242 0.000 0.960 105 T CB 1.561 70.569 68.868 0.232 0.000 0.948 105 T HN 0.262 nan 8.240 nan 0.000 0.438 106 S N 2.367 118.208 115.700 0.236 0.000 2.473 106 S HA 0.699 5.055 4.470 -0.190 0.000 0.307 106 S C -0.751 173.936 174.600 0.145 0.000 1.094 106 S CA -0.552 57.748 58.200 0.167 0.000 1.070 106 S CB 0.568 63.885 63.200 0.195 0.000 1.019 106 S HN 0.487 nan 8.310 nan 0.000 0.480 107 V N 5.310 125.311 119.914 0.145 0.000 2.407 107 V HA 0.500 4.506 4.120 -0.190 0.000 0.291 107 V C -0.454 175.702 176.094 0.105 0.000 1.018 107 V CA -0.662 61.749 62.300 0.184 0.000 0.842 107 V CB 1.576 33.612 31.823 0.356 0.000 0.996 107 V HN 0.870 nan 8.190 nan 0.000 0.426 108 E N 3.398 123.651 120.200 0.089 0.000 2.176 108 E HA 0.411 4.647 4.350 -0.190 0.000 0.267 108 E C -1.708 174.993 176.600 0.168 0.000 0.893 108 E CA -0.721 55.728 56.400 0.082 0.000 0.761 108 E CB 2.538 32.289 29.700 0.085 0.000 1.133 108 E HN 0.660 nan 8.360 nan 0.000 0.409 109 Y N 1.985 122.334 120.300 0.081 0.000 2.331 109 Y HA 0.363 4.929 4.550 0.026 0.000 0.338 109 Y C -0.911 175.059 175.900 0.116 0.000 0.976 109 Y CA -0.490 57.666 58.100 0.094 0.000 1.137 109 Y CB 1.175 39.728 38.460 0.155 0.000 1.172 109 Y HN 0.317 nan 8.280 nan 0.000 0.478 110 S N 4.546 119.994 115.700 -0.421 0.000 2.536 110 S HA 0.685 5.041 4.470 -0.190 0.000 0.298 110 S C -1.241 173.159 174.600 -0.332 0.000 1.083 110 S CA -0.785 57.253 58.200 -0.271 0.000 0.995 110 S CB 1.734 64.873 63.200 -0.103 0.000 1.058 110 S HN 0.468 nan 8.310 nan 0.000 0.488 111 V N 2.936 122.794 119.914 -0.092 0.000 2.483 111 V HA 0.346 4.352 4.120 -0.190 0.000 0.295 111 V C -0.234 175.986 176.094 0.211 0.000 1.035 111 V CA -0.874 61.443 62.300 0.028 0.000 0.896 111 V CB 1.319 33.145 31.823 0.006 0.000 0.986 111 V HN 0.919 nan 8.190 nan 0.000 0.447 112 W N 5.401 126.710 121.300 0.015 0.000 2.308 112 W HA 0.126 4.647 4.660 -0.233 0.000 0.324 112 W C 0.043 176.452 176.519 -0.182 0.000 1.387 112 W CA -0.049 57.113 57.345 -0.305 0.000 1.250 112 W CB 0.609 29.837 29.460 -0.386 0.000 1.257 112 W HN 0.618 nan 8.180 nan 0.000 0.554 113 N N 5.632 123.821 118.700 -0.852 0.000 2.589 113 N HA 0.074 4.700 4.740 -0.190 0.000 0.232 113 N C 1.193 176.180 175.510 -0.872 0.000 1.015 113 N CA 0.570 53.242 53.050 -0.630 0.000 0.931 113 N CB 1.249 39.476 38.487 -0.433 0.000 1.150 113 N HN 0.625 nan 8.380 nan 0.000 0.512 114 K N 2.769 122.867 120.400 -0.502 0.000 2.059 114 K HA -0.171 4.035 4.320 -0.190 0.000 0.212 114 K C 1.144 177.633 176.600 -0.184 0.000 1.050 114 K CA 1.847 58.019 56.287 -0.193 0.000 0.927 114 K CB -0.787 31.744 32.500 0.053 0.000 0.714 114 K HN 0.797 nan 8.250 nan 0.000 0.447 115 E N -0.243 119.853 120.200 -0.174 0.000 2.301 115 E HA 0.063 4.299 4.350 -0.190 0.000 0.195 115 E C 0.803 177.299 176.600 -0.174 0.000 1.171 115 E CA 0.553 56.873 56.400 -0.134 0.000 1.142 115 E CB 0.474 30.120 29.700 -0.091 0.000 1.218 115 E HN 0.668 nan 8.360 nan 0.000 0.448 116 K N -0.650 119.588 120.400 -0.269 0.000 2.611 116 K HA 0.128 4.334 4.320 -0.190 0.000 0.209 116 K C 0.822 177.221 176.600 -0.335 0.000 1.658 116 K CA 0.610 56.732 56.287 -0.275 0.000 1.080 116 K CB 0.450 32.768 32.500 -0.304 0.000 1.430 116 K HN 0.179 nan 8.250 nan 0.000 0.596 117 G N 1.941 110.436 108.800 -0.509 0.000 2.221 117 G HA2 -0.271 3.575 3.960 -0.190 0.000 0.265 117 G HA3 -0.271 3.575 3.960 -0.190 0.000 0.265 117 G C -0.299 174.168 174.900 -0.721 0.000 1.041 117 G CA 0.802 45.600 45.100 -0.504 0.000 0.807 117 G HN 0.549 nan 8.290 nan 0.000 0.502 118 S N -1.597 113.453 115.700 -1.084 0.000 2.638 118 S HA 0.797 5.153 4.470 -0.190 0.000 0.274 118 S C -0.728 173.429 174.600 -0.738 0.000 1.157 118 S CA -1.180 56.616 58.200 -0.674 0.000 0.826 118 S CB 1.660 64.699 63.200 -0.269 0.000 1.139 118 S HN 0.548 nan 8.310 nan 0.000 0.474 119 F N 1.710 121.573 119.950 -0.145 0.000 2.411 119 F HA 0.401 4.804 4.527 -0.208 0.000 0.355 119 F C 0.276 176.013 175.800 -0.104 0.000 1.117 119 F CA -0.243 57.729 58.000 -0.047 0.000 1.139 119 F CB 0.843 39.887 39.000 0.074 0.000 1.120 119 F HN 0.480 nan 8.300 nan 0.000 0.493 120 D N 4.414 124.843 120.400 0.049 0.000 2.249 120 D HA 0.230 4.756 4.640 -0.190 0.000 0.246 120 D C 0.082 176.385 176.300 0.004 0.000 1.114 120 D CA -0.217 53.773 54.000 -0.017 0.000 0.854 120 D CB 1.376 42.137 40.800 -0.065 0.000 1.132 120 D HN 0.348 nan 8.370 nan 0.000 0.461 121 L N 1.955 123.163 121.223 -0.026 0.000 2.513 121 L HA -0.028 4.198 4.340 -0.190 0.000 0.272 121 L C 1.467 178.348 176.870 0.017 0.000 1.187 121 L CA 0.356 55.200 54.840 0.007 0.000 0.895 121 L CB 0.756 42.753 42.059 -0.102 0.000 1.147 121 L HN 0.399 nan 8.230 nan 0.000 0.483 122 S N 2.774 118.583 115.700 0.182 0.000 3.039 122 S HA 0.235 4.591 4.470 -0.190 0.000 0.251 122 S C 0.331 175.189 174.600 0.429 0.000 1.064 122 S CA 0.015 58.359 58.200 0.239 0.000 0.822 122 S CB 0.543 63.880 63.200 0.229 0.000 0.802 122 S HN 0.460 nan 8.310 nan 0.000 0.519 123 K N 1.389 122.070 120.400 0.467 0.000 2.426 123 K HA 0.499 4.705 4.320 -0.190 0.000 0.251 123 K C -1.358 175.136 176.600 -0.178 0.000 0.941 123 K CA -0.542 55.858 56.287 0.188 0.000 0.808 123 K CB 2.041 34.596 32.500 0.091 0.000 1.265 123 K HN 0.224 nan 8.250 nan 0.000 0.432 124 K N 2.055 122.027 120.400 -0.715 0.000 2.468 124 K HA 0.441 4.647 4.320 -0.190 0.000 0.252 124 K C -1.576 174.510 176.600 -0.856 0.000 0.932 124 K CA -0.596 55.164 56.287 -0.878 0.000 0.794 124 K CB 1.185 32.755 32.500 -1.549 0.000 1.241 124 K HN 0.463 nan 8.250 nan 0.000 0.428 125 Y N 3.571 123.796 120.300 -0.126 0.000 2.425 125 Y HA 0.490 4.908 4.550 -0.220 0.000 0.344 125 Y C -0.173 175.564 175.900 -0.271 0.000 0.969 125 Y CA -1.175 56.807 58.100 -0.196 0.000 1.052 125 Y CB 1.593 39.929 38.460 -0.206 0.000 1.215 125 Y HN 0.246 nan 8.280 nan 0.000 0.451 126 I N 3.736 124.184 120.570 -0.202 0.000 2.436 126 I HA 0.309 4.365 4.170 -0.190 0.000 0.289 126 I C -1.301 174.636 176.117 -0.299 0.000 1.010 126 I CA -1.557 59.667 61.300 -0.126 0.000 1.098 126 I CB 1.128 39.145 38.000 0.029 0.000 1.266 126 I HN 0.587 nan 8.210 nan 0.000 0.434 127 Y N 5.952 126.349 120.300 0.161 0.000 2.331 127 Y HA 0.571 5.001 4.550 -0.200 0.000 0.334 127 Y C 0.102 176.057 175.900 0.091 0.000 0.960 127 Y CA -0.646 57.519 58.100 0.107 0.000 1.130 127 Y CB 1.831 40.327 38.460 0.060 0.000 1.164 127 Y HN 0.339 nan 8.280 nan 0.000 0.458 128 I N 3.920 124.604 120.570 0.190 0.000 2.354 128 I HA 0.425 4.481 4.170 -0.190 0.000 0.292 128 I C 0.164 176.303 176.117 0.038 0.000 0.989 128 I CA -0.499 60.865 61.300 0.105 0.000 1.188 128 I CB 1.712 39.767 38.000 0.092 0.000 1.342 128 I HN 0.685 nan 8.210 nan 0.000 0.457 129 T N 0.747 115.314 114.554 0.021 0.000 2.938 129 T HA 0.541 4.777 4.350 -0.190 0.000 0.285 129 T C -0.424 174.241 174.700 -0.058 0.000 1.028 129 T CA -0.881 61.208 62.100 -0.019 0.000 1.005 129 T CB 1.911 70.790 68.868 0.019 0.000 1.157 129 T HN 0.534 nan 8.240 nan 0.000 0.550 130 D N -0.275 120.094 120.400 -0.053 0.000 2.511 130 D HA 0.218 4.744 4.640 -0.190 0.000 0.276 130 D C 0.714 177.032 176.300 0.030 0.000 1.220 130 D CA -0.849 53.143 54.000 -0.013 0.000 1.077 130 D CB -0.175 40.674 40.800 0.082 0.000 1.126 130 D HN 0.657 nan 8.370 nan 0.000 0.583 131 N N -1.189 117.538 118.700 0.045 0.000 2.520 131 N HA -0.062 4.564 4.740 -0.190 0.000 0.185 131 N C 0.342 175.876 175.510 0.040 0.000 1.068 131 N CA 0.261 53.334 53.050 0.039 0.000 0.911 131 N CB -0.098 38.412 38.487 0.039 0.000 0.961 131 N HN 0.289 nan 8.380 nan 0.000 0.446 132 N N 0.715 119.447 118.700 0.052 0.000 2.230 132 N HA 0.012 4.638 4.740 -0.190 0.000 0.202 132 N C -0.091 175.443 175.510 0.041 0.000 1.119 132 N CA 0.169 53.247 53.050 0.046 0.000 0.851 132 N CB 0.423 38.943 38.487 0.054 0.000 0.990 132 N HN 0.113 nan 8.380 nan 0.000 0.497 133 N N 0.849 119.572 118.700 0.038 0.000 2.829 133 N HA -0.213 4.413 4.740 -0.190 0.000 0.250 133 N C -0.397 175.136 175.510 0.038 0.000 1.090 133 N CA 0.530 53.598 53.050 0.029 0.000 0.781 133 N CB -1.120 37.376 38.487 0.014 0.000 1.124 133 N HN 0.394 nan 8.380 nan 0.000 0.559 134 Q N 0.883 120.724 119.800 0.068 0.000 2.288 134 Q HA 0.459 4.684 4.340 -0.190 0.000 0.258 134 Q C -0.453 175.593 176.000 0.077 0.000 0.957 134 Q CA -0.554 55.309 55.803 0.099 0.000 0.919 134 Q CB 0.765 29.615 28.738 0.187 0.000 1.185 134 Q HN 0.358 nan 8.270 nan 0.000 0.408 135 L N 5.396 126.656 121.223 0.063 0.000 2.499 135 L HA 0.118 4.344 4.340 -0.190 0.000 0.273 135 L C 0.075 176.950 176.870 0.009 0.000 1.195 135 L CA 0.876 55.739 54.840 0.038 0.000 0.882 135 L CB 0.293 42.383 42.059 0.051 0.000 1.133 135 L HN 0.997 nan 8.230 nan 0.000 0.483 136 I N 3.829 124.320 120.570 -0.131 0.000 2.685 136 I HA 0.279 4.335 4.170 -0.190 0.000 0.251 136 I C 0.700 176.744 176.117 -0.121 0.000 1.102 136 I CA 0.668 61.776 61.300 -0.321 0.000 1.442 136 I CB -0.048 37.591 38.000 -0.601 0.000 1.194 136 I HN 0.729 nan 8.210 nan 0.000 0.448 137 A N 0.849 123.617 122.820 -0.088 0.000 2.572 137 A HA 0.672 4.878 4.320 -0.190 0.000 0.295 137 A C -1.358 176.136 177.584 -0.150 0.000 1.072 137 A CA -0.509 51.437 52.037 -0.151 0.000 0.691 137 A CB 1.409 20.299 19.000 -0.184 0.000 1.291 137 A HN 0.241 nan 8.150 nan 0.000 0.404 138 Q N 0.640 120.244 119.800 -0.327 0.000 2.372 138 Q HA 0.775 5.001 4.340 -0.190 0.000 0.273 138 Q C -2.043 173.637 176.000 -0.532 0.000 1.078 138 Q CA -0.636 55.005 55.803 -0.270 0.000 0.806 138 Q CB 1.921 30.629 28.738 -0.050 0.000 1.332 138 Q HN 0.635 nan 8.270 nan 0.000 0.435 139 Y N 0.079 120.251 120.300 -0.213 0.000 2.477 139 Y HA 0.789 5.223 4.550 -0.194 0.000 0.347 139 Y C -0.555 175.174 175.900 -0.286 0.000 0.981 139 Y CA -0.845 57.098 58.100 -0.261 0.000 1.033 139 Y CB 2.770 41.113 38.460 -0.194 0.000 1.245 139 Y HN 0.889 nan 8.280 nan 0.000 0.455 140 A N 2.280 124.939 122.820 -0.269 0.000 2.414 140 A HA 0.884 5.090 4.320 -0.190 0.000 0.306 140 A C -2.122 175.152 177.584 -0.517 0.000 1.054 140 A CA -0.709 51.197 52.037 -0.217 0.000 0.724 140 A CB 0.920 19.961 19.000 0.068 0.000 1.267 140 A HN 0.668 nan 8.150 nan 0.000 0.418 141 Y N 0.347 120.484 120.300 -0.272 0.000 2.553 141 Y HA 0.702 5.134 4.550 -0.197 0.000 0.347 141 Y C 0.215 176.103 175.900 -0.020 0.000 1.019 141 Y CA -0.677 57.345 58.100 -0.130 0.000 1.032 141 Y CB 2.394 40.706 38.460 -0.246 0.000 1.284 141 Y HN 0.823 nan 8.280 nan 0.000 0.466 145 S N 1.669 117.319 115.700 -0.082 0.000 2.447 145 S HA -0.110 4.246 4.470 -0.190 0.000 0.233 145 S C 2.145 176.697 174.600 -0.080 0.000 1.006 145 S CA 1.432 59.577 58.200 -0.092 0.000 0.957 145 S CB -0.107 63.052 63.200 -0.068 0.000 0.773 145 S HN 0.694 nan 8.310 nan 0.000 0.507 146 R N 1.654 122.117 120.500 -0.061 0.000 2.093 146 R HA 0.065 4.291 4.340 -0.190 0.000 0.224 146 R C 2.531 178.797 176.300 -0.058 0.000 1.101 146 R CA 1.867 57.936 56.100 -0.051 0.000 0.979 146 R CB -1.961 28.318 30.300 -0.035 0.000 0.877 146 R HN 0.829 nan 8.270 nan 0.000 0.441 147 T N -3.764 110.751 114.554 -0.066 0.000 3.022 147 T HA 0.088 4.324 4.350 -0.190 0.000 0.250 147 T C 0.451 175.091 174.700 -0.099 0.000 1.060 147 T CA 0.308 62.367 62.100 -0.068 0.000 1.013 147 T CB 0.060 68.898 68.868 -0.049 0.000 0.982 147 T HN 0.507 nan 8.240 nan 0.000 0.508 148 N N 1.768 120.383 118.700 -0.141 0.000 2.747 148 N HA -0.114 4.512 4.740 -0.190 0.000 0.249 148 N C -1.031 174.320 175.510 -0.266 0.000 1.107 148 N CA 0.829 53.753 53.050 -0.210 0.000 0.707 148 N CB -0.888 37.498 38.487 -0.170 0.000 1.054 148 N HN 0.580 nan 8.380 nan 0.000 0.555 149 Q N -0.864 118.797 119.800 -0.232 0.000 2.394 149 Q HA 0.347 4.573 4.340 -0.190 0.000 0.273 149 Q C -0.066 175.836 176.000 -0.163 0.000 1.089 149 Q CA -0.398 55.288 55.803 -0.195 0.000 0.812 149 Q CB 0.886 29.586 28.738 -0.064 0.000 1.353 149 Q HN 0.182 nan 8.270 nan 0.000 0.438 150 W N 2.185 123.461 121.300 -0.040 0.000 2.216 150 W HA 0.338 4.868 4.660 -0.216 0.000 0.326 150 W C 0.316 176.893 176.519 0.097 0.000 1.319 150 W CA -0.250 57.094 57.345 -0.003 0.000 1.213 150 W CB 0.431 29.798 29.460 -0.156 0.000 1.171 150 W HN 0.369 nan 8.180 nan 0.000 0.557 151 I N 4.410 125.229 120.570 0.415 0.000 2.354 151 I HA 0.147 4.203 4.170 -0.190 0.000 0.292 151 I C -0.198 176.091 176.117 0.287 0.000 0.989 151 I CA -1.150 60.314 61.300 0.273 0.000 1.188 151 I CB 0.917 39.013 38.000 0.160 0.000 1.342 151 I HN 0.149 nan 8.210 nan 0.000 0.457 152 L N 7.056 128.388 121.223 0.181 0.000 2.410 152 L HA 0.155 4.381 4.340 -0.190 0.000 0.273 152 L C 0.939 177.759 176.870 -0.082 0.000 1.144 152 L CA 0.936 55.727 54.840 -0.081 0.000 0.863 152 L CB 0.189 42.212 42.059 -0.060 0.000 1.140 152 L HN 0.585 nan 8.230 nan 0.000 0.463 153 E N 3.752 123.855 120.200 -0.162 0.000 2.364 153 E HA 0.138 4.374 4.350 -0.190 0.000 0.203 153 E C -0.187 176.360 176.600 -0.088 0.000 0.888 153 E CA 0.205 56.560 56.400 -0.074 0.000 0.989 153 E CB 0.682 30.364 29.700 -0.029 0.000 0.985 153 E HN 0.555 nan 8.360 nan 0.000 0.499 154 K N 1.535 121.842 120.400 -0.154 0.000 2.543 154 K HA 0.135 4.341 4.320 -0.190 0.000 0.255 154 K C -2.161 174.323 176.600 -0.193 0.000 0.934 154 K CA -0.485 55.723 56.287 -0.132 0.000 0.810 154 K CB 1.630 34.079 32.500 -0.085 0.000 1.315 154 K HN -0.103 nan 8.250 nan 0.000 0.433 155 D N 2.549 122.834 120.400 -0.193 0.000 2.763 155 D HA 0.502 5.028 4.640 -0.190 0.000 0.235 155 D C -1.598 174.530 176.300 -0.287 0.000 1.334 155 D CA -0.537 53.262 54.000 -0.335 0.000 0.950 155 D CB 1.666 42.379 40.800 -0.146 0.000 1.433 155 D HN 0.569 nan 8.370 nan 0.000 0.580 156 A N 2.984 125.590 122.820 -0.357 0.000 2.488 156 A HA 0.578 4.783 4.320 -0.190 0.000 0.298 156 A C -1.007 176.460 177.584 -0.195 0.000 1.044 156 A CA -0.816 51.098 52.037 -0.204 0.000 0.693 156 A CB 1.386 20.311 19.000 -0.126 0.000 1.272 156 A HN 0.547 nan 8.150 nan 0.000 0.402 157 L N 1.662 122.821 121.223 -0.108 0.000 2.399 157 L HA 0.490 4.716 4.340 -0.190 0.000 0.266 157 L C 1.216 178.084 176.870 -0.002 0.000 1.114 157 L CA -0.515 54.298 54.840 -0.045 0.000 0.804 157 L CB 1.662 43.728 42.059 0.011 0.000 1.146 157 L HN 0.927 nan 8.230 nan 0.000 0.451 158 T N -1.458 113.125 114.554 0.048 0.000 2.868 158 T HA 0.204 4.440 4.350 -0.190 0.000 0.292 158 T C -1.949 172.792 174.700 0.068 0.000 1.028 158 T CA -1.628 60.509 62.100 0.062 0.000 1.059 158 T CB 1.119 70.048 68.868 0.100 0.000 0.991 158 T HN 0.348 nan 8.240 nan 0.000 0.531 159 P HA -0.084 nan 4.420 nan 0.000 0.216 159 P C 1.630 178.934 177.300 0.007 0.000 1.153 159 P CA 0.677 63.788 63.100 0.018 0.000 0.858 159 P CB -0.042 31.662 31.700 0.006 0.000 0.789 160 I N -2.597 117.973 120.570 -0.000 0.000 2.335 160 I HA -0.276 3.780 4.170 -0.190 0.000 0.251 160 I C 1.646 177.644 176.117 -0.198 0.000 1.129 160 I CA 1.700 62.947 61.300 -0.089 0.000 1.402 160 I CB -0.048 37.895 38.000 -0.094 0.000 1.069 160 I HN -0.058 nan 8.210 nan 0.000 0.424 161 Y N 0.275 120.574 120.300 -0.002 0.000 2.509 161 Y HA -0.009 4.427 4.550 -0.189 0.000 0.270 161 Y C 2.205 178.104 175.900 -0.002 0.000 1.103 161 Y CA 0.423 58.523 58.100 0.001 0.000 1.278 161 Y CB -0.084 38.378 38.460 0.004 0.000 1.087 161 Y HN 0.154 nan 8.280 nan 0.000 0.542 162 E N 0.832 121.093 120.200 0.102 0.000 2.301 162 E HA -0.226 4.010 4.350 -0.190 0.000 0.202 162 E C 0.164 176.787 176.600 0.039 0.000 1.017 162 E CA 0.612 57.045 56.400 0.055 0.000 0.831 162 E CB -0.128 29.588 29.700 0.026 0.000 0.742 162 E HN 0.479 nan 8.360 nan 0.000 0.491 163 N N 0.000 118.715 118.700 0.025 0.000 1.763 163 N HA 0.000 4.626 4.740 -0.190 0.000 0.220 163 N CA 0.000 53.057 53.050 0.012 0.000 0.885 163 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 163 N HN 0.000 nan 8.380 nan 0.000 0.667