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 3bik_1_B DATA FIRST_RESID 33 DATA SEQUENCE RSLTFYPAWL TVSEGANATF TcSLSNWSED LMLNWNRLSP SNQTEKQAAF DATA SEQUENCE SNGLSQPVQD ARFQIIQLPN RHDFHMNILD TRRNDSGIYL cGAISLHPKA DATA SEQUENCE KIEESPGAEL VVTERI 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 33 R HA 0.000 nan 4.340 nan 0.000 0.208 33 R C 0.000 176.325 176.300 0.042 0.000 0.893 33 R CA 0.000 56.121 56.100 0.036 0.000 0.921 33 R CB 0.000 30.326 30.300 0.043 0.000 0.687 34 S N 5.175 120.905 115.700 0.051 0.000 2.526 34 S HA 0.666 5.146 4.470 0.017 0.000 0.293 34 S C -0.480 174.171 174.600 0.085 0.000 1.092 34 S CA -0.920 57.316 58.200 0.060 0.000 0.980 34 S CB 1.730 64.963 63.200 0.055 0.000 1.048 34 S HN 0.439 nan 8.310 nan 0.000 0.483 35 L N 2.799 124.077 121.223 0.091 0.000 2.317 35 L HA 0.686 5.036 4.340 0.017 0.000 0.281 35 L C 0.173 177.135 176.870 0.154 0.000 1.024 35 L CA -0.741 54.171 54.840 0.119 0.000 0.810 35 L CB 1.909 44.019 42.059 0.085 0.000 1.240 35 L HN 0.983 nan 8.230 nan 0.000 0.427 36 T N -1.062 113.620 114.554 0.215 0.000 2.863 36 T HA 0.621 4.981 4.350 0.017 0.000 0.285 36 T C -0.943 173.970 174.700 0.354 0.000 1.009 36 T CA -0.545 61.731 62.100 0.294 0.000 0.989 36 T CB 2.116 71.189 68.868 0.342 0.000 1.004 36 T HN 0.304 nan 8.240 nan 0.000 0.455 37 F N 4.567 124.615 119.950 0.162 0.000 2.610 37 F HA 0.588 5.124 4.527 0.015 0.000 0.355 37 F C -1.466 174.444 175.800 0.185 0.000 1.140 37 F CA -1.550 56.480 58.000 0.051 0.000 1.037 37 F CB 0.853 39.864 39.000 0.018 0.000 1.287 37 F HN 0.786 nan 8.300 nan 0.000 0.457 38 Y N 4.029 124.285 120.300 -0.074 0.000 2.634 38 Y HA 0.882 5.443 4.550 0.019 0.000 0.340 38 Y C -3.030 172.866 175.900 -0.007 0.000 1.058 38 Y CA -3.733 54.372 58.100 0.009 0.000 1.081 38 Y CB 0.289 38.779 38.460 0.049 0.000 1.295 38 Y HN 0.223 nan 8.280 nan 0.000 0.487 39 P HA 0.107 nan 4.420 nan 0.000 0.269 39 P C 0.194 177.696 177.300 0.336 0.000 1.215 39 P CA 0.387 63.654 63.100 0.277 0.000 0.780 39 P CB 1.205 32.980 31.700 0.125 0.000 0.898 40 A N 1.535 124.543 122.820 0.313 0.000 1.972 40 A HA -0.094 4.236 4.320 0.017 0.000 0.219 40 A C 0.518 178.360 177.584 0.430 0.000 1.169 40 A CA 1.006 53.239 52.037 0.326 0.000 0.635 40 A CB -0.856 18.299 19.000 0.258 0.000 0.810 40 A HN 0.697 nan 8.150 nan 0.000 0.446 41 W N -1.064 120.348 121.300 0.186 0.000 3.036 41 W HA 0.531 5.202 4.660 0.018 0.000 0.337 41 W C -1.896 174.699 176.519 0.126 0.000 1.055 41 W CA -0.833 56.618 57.345 0.177 0.000 1.248 41 W CB 1.332 30.863 29.460 0.118 0.000 1.335 41 W HN 0.078 nan 8.180 nan 0.000 0.446 42 L N 6.007 127.208 121.223 -0.037 0.000 2.385 42 L HA 0.767 5.117 4.340 0.017 0.000 0.273 42 L C -0.785 175.834 176.870 -0.420 0.000 0.990 42 L CA -0.180 54.564 54.840 -0.160 0.000 0.821 42 L CB 2.358 44.194 42.059 -0.373 0.000 1.279 42 L HN 0.307 nan 8.230 nan 0.000 0.412 43 T N 4.798 119.193 114.554 -0.265 0.000 2.824 43 T HA 0.787 5.148 4.350 0.017 0.000 0.282 43 T C -1.046 173.584 174.700 -0.116 0.000 0.993 43 T CA -0.192 61.761 62.100 -0.245 0.000 0.967 43 T CB 0.824 69.605 68.868 -0.145 0.000 0.960 43 T HN 0.716 nan 8.240 nan 0.000 0.441 44 V N 2.125 121.972 119.914 -0.113 0.000 3.102 44 V HA 0.916 5.046 4.120 0.017 0.000 0.312 44 V C -0.041 176.022 176.094 -0.052 0.000 1.135 44 V CA -1.141 61.112 62.300 -0.079 0.000 1.022 44 V CB 1.687 33.451 31.823 -0.099 0.000 1.056 44 V HN 0.959 nan 8.190 nan 0.000 0.436 45 S N 0.063 115.741 115.700 -0.037 0.000 2.610 45 S HA 0.487 4.967 4.470 0.017 0.000 0.273 45 S C -0.083 174.500 174.600 -0.028 0.000 1.274 45 S CA -0.470 57.716 58.200 -0.024 0.000 1.023 45 S CB 1.115 64.306 63.200 -0.015 0.000 0.962 45 S HN 1.075 nan 8.310 nan 0.000 0.523 46 E N 0.268 120.457 120.200 -0.019 0.000 2.529 46 E HA 0.305 4.665 4.350 0.017 0.000 0.259 46 E C 1.299 177.885 176.600 -0.023 0.000 0.966 46 E CA 1.077 57.465 56.400 -0.019 0.000 0.937 46 E CB -0.420 29.275 29.700 -0.009 0.000 0.923 46 E HN 1.079 nan 8.360 nan 0.000 0.468 47 G N 2.270 111.052 108.800 -0.030 0.000 2.238 47 G HA2 -0.231 3.739 3.960 0.017 0.000 0.217 47 G HA3 -0.231 3.739 3.960 0.017 0.000 0.217 47 G C 0.110 174.985 174.900 -0.041 0.000 0.996 47 G CA -0.054 45.027 45.100 -0.031 0.000 0.632 47 G HN 0.877 nan 8.290 nan 0.000 0.503 48 A N 0.129 122.920 122.820 -0.049 0.000 2.295 48 A HA 0.726 5.056 4.320 0.017 0.000 0.318 48 A C 0.174 177.711 177.584 -0.078 0.000 1.134 48 A CA -0.409 51.592 52.037 -0.059 0.000 0.827 48 A CB 0.514 19.479 19.000 -0.059 0.000 1.136 48 A HN 0.299 nan 8.150 nan 0.000 0.493 49 N N 0.402 119.050 118.700 -0.087 0.000 2.525 49 N HA 0.471 5.221 4.740 0.017 0.000 0.271 49 N C -0.311 175.117 175.510 -0.137 0.000 1.194 49 N CA 0.365 53.351 53.050 -0.106 0.000 0.964 49 N CB 1.260 39.687 38.487 -0.100 0.000 1.126 49 N HN 0.772 nan 8.380 nan 0.000 0.452 50 A N 0.943 123.674 122.820 -0.148 0.000 2.331 50 A HA 0.645 4.975 4.320 0.017 0.000 0.320 50 A C -0.449 176.992 177.584 -0.238 0.000 1.138 50 A CA -0.554 51.355 52.037 -0.214 0.000 0.790 50 A CB 0.747 19.643 19.000 -0.174 0.000 1.206 50 A HN 0.489 nan 8.150 nan 0.000 0.470 51 T N 2.771 117.086 114.554 -0.400 0.000 2.847 51 T HA 0.578 4.939 4.350 0.017 0.000 0.291 51 T C -0.855 173.477 174.700 -0.613 0.000 0.998 51 T CA 0.089 61.937 62.100 -0.419 0.000 0.967 51 T CB 0.073 68.654 68.868 -0.478 0.000 0.954 51 T HN 0.377 nan 8.240 nan 0.000 0.441 52 F N 1.188 120.919 119.950 -0.365 0.000 2.450 52 F HA 0.612 5.148 4.527 0.015 0.000 0.328 52 F C 1.085 176.597 175.800 -0.480 0.000 1.068 52 F CA -0.822 56.856 58.000 -0.536 0.000 1.007 52 F CB 1.496 39.945 39.000 -0.919 0.000 1.251 52 F HN 0.269 nan 8.300 nan 0.000 0.492 53 T N 0.857 115.152 114.554 -0.432 0.000 2.792 53 T HA 0.266 4.626 4.350 0.017 0.000 0.280 53 T C -1.214 173.273 174.700 -0.356 0.000 0.990 53 T CA -0.486 61.383 62.100 -0.385 0.000 0.960 53 T CB 1.017 69.551 68.868 -0.557 0.000 0.939 53 T HN 0.727 nan 8.240 nan 0.000 0.439 54 c N 4.021 122.619 118.600 -0.003 0.000 2.265 54 c HA 0.722 5.302 4.570 0.017 0.000 0.332 54 c C 0.583 174.758 174.090 0.141 0.000 1.248 54 c CA -0.354 56.079 56.329 0.174 0.000 1.727 54 c CB -0.892 41.692 42.510 0.123 0.000 2.348 54 c HN 0.839 nan 8.230 nan 0.000 0.519 55 S N 6.585 122.383 115.700 0.164 0.000 2.456 55 S HA 0.670 5.150 4.470 0.017 0.000 0.316 55 S C -0.623 174.125 174.600 0.246 0.000 1.089 55 S CA -0.595 57.748 58.200 0.238 0.000 1.101 55 S CB 0.302 63.687 63.200 0.307 0.000 0.995 55 S HN 0.757 nan 8.310 nan 0.000 0.468 56 L N 3.970 125.369 121.223 0.293 0.000 2.360 56 L HA 0.435 4.785 4.340 0.017 0.000 0.271 56 L C 1.631 178.583 176.870 0.137 0.000 1.057 56 L CA -0.590 54.393 54.840 0.238 0.000 0.803 56 L CB 1.679 43.938 42.059 0.334 0.000 1.207 56 L HN 0.849 nan 8.230 nan 0.000 0.445 57 S N 0.337 116.082 115.700 0.074 0.000 2.436 57 S HA -0.033 4.447 4.470 0.017 0.000 0.228 57 S C 0.508 175.070 174.600 -0.064 0.000 1.014 57 S CA 0.146 58.334 58.200 -0.019 0.000 0.950 57 S CB -0.230 62.977 63.200 0.011 0.000 0.784 57 S HN 0.878 nan 8.310 nan 0.000 0.504 58 N N -1.195 117.531 118.700 0.044 0.000 2.591 58 N HA 0.300 5.050 4.740 0.017 0.000 0.263 58 N C -2.118 173.555 175.510 0.272 0.000 1.308 58 N CA -0.612 52.497 53.050 0.097 0.000 0.837 58 N CB 0.959 39.480 38.487 0.057 0.000 1.548 58 N HN 0.375 nan 8.380 nan 0.000 0.493 59 W N 1.284 122.656 121.300 0.121 0.000 2.936 59 W HA 0.653 5.324 4.660 0.017 0.000 0.338 59 W C -0.962 175.633 176.519 0.126 0.000 1.121 59 W CA -0.155 57.287 57.345 0.162 0.000 1.209 59 W CB 1.647 31.257 29.460 0.250 0.000 1.420 59 W HN 0.792 nan 8.180 nan 0.000 0.516 60 S N 2.303 117.543 115.700 -0.766 0.000 2.618 60 S HA 0.292 4.772 4.470 0.017 0.000 0.277 60 S C 0.103 173.873 174.600 -1.385 0.000 1.138 60 S CA -0.507 57.239 58.200 -0.756 0.000 0.844 60 S CB 1.845 64.844 63.200 -0.334 0.000 1.127 60 S HN 0.519 nan 8.310 nan 0.000 0.474 61 E N 0.877 120.613 120.200 -0.774 0.000 2.265 61 E HA -0.099 4.261 4.350 0.017 0.000 0.196 61 E C 0.998 177.419 176.600 -0.297 0.000 0.996 61 E CA 1.939 58.035 56.400 -0.507 0.000 0.832 61 E CB -0.323 29.307 29.700 -0.116 0.000 0.756 61 E HN 0.798 nan 8.360 nan 0.000 0.491 62 D N -1.201 119.037 120.400 -0.269 0.000 2.340 62 D HA -0.026 4.624 4.640 0.017 0.000 0.220 62 D C 0.053 176.293 176.300 -0.100 0.000 1.039 62 D CA -0.181 53.749 54.000 -0.115 0.000 0.866 62 D CB -0.111 40.660 40.800 -0.049 0.000 0.913 62 D HN 0.064 nan 8.370 nan 0.000 0.523 63 L N 0.374 121.470 121.223 -0.211 0.000 2.417 63 L HA 0.361 4.711 4.340 0.017 0.000 0.268 63 L C 0.055 176.971 176.870 0.076 0.000 1.158 63 L CA -0.091 54.691 54.840 -0.096 0.000 0.819 63 L CB 1.094 43.039 42.059 -0.189 0.000 1.112 63 L HN 0.088 nan 8.230 nan 0.000 0.458 64 M N 3.519 123.168 119.600 0.081 0.000 2.227 64 M HA 0.422 4.912 4.480 0.017 0.000 0.335 64 M C -1.272 175.091 176.300 0.105 0.000 1.053 64 M CA 0.008 55.376 55.300 0.113 0.000 0.973 64 M CB 1.065 33.700 32.600 0.057 0.000 1.623 64 M HN 0.328 nan 8.290 nan 0.000 0.434 65 L N 4.878 126.180 121.223 0.132 0.000 2.287 65 L HA 0.517 4.867 4.340 0.017 0.000 0.287 65 L C -1.029 175.867 176.870 0.042 0.000 1.022 65 L CA -0.529 54.315 54.840 0.006 0.000 0.814 65 L CB 1.128 43.050 42.059 -0.229 0.000 1.217 65 L HN 0.722 nan 8.230 nan 0.000 0.420 66 N N 3.453 122.167 118.700 0.022 0.000 2.399 66 N HA 0.290 5.040 4.740 0.017 0.000 0.295 66 N C -1.271 174.313 175.510 0.123 0.000 1.048 66 N CA -0.298 52.793 53.050 0.068 0.000 0.886 66 N CB 1.613 40.119 38.487 0.032 0.000 1.185 66 N HN 0.399 nan 8.380 nan 0.000 0.487 67 W N 3.117 124.386 121.300 -0.052 0.000 2.314 67 W HA 0.451 5.120 4.660 0.014 0.000 0.310 67 W C -1.089 175.392 176.519 -0.065 0.000 1.075 67 W CA -0.692 56.618 57.345 -0.059 0.000 1.253 67 W CB 0.088 29.572 29.460 0.040 0.000 1.238 67 W HN 0.344 nan 8.180 nan 0.000 0.440 68 N N 4.616 123.396 118.700 0.133 0.000 2.314 68 N HA 0.396 5.146 4.740 0.017 0.000 0.304 68 N C -0.998 174.407 175.510 -0.176 0.000 1.073 68 N CA -0.803 52.190 53.050 -0.095 0.000 0.822 68 N CB 2.263 40.702 38.487 -0.081 0.000 1.280 68 N HN 0.408 nan 8.380 nan 0.000 0.489 69 R N 1.456 121.758 120.500 -0.330 0.000 2.474 69 R HA 0.463 4.813 4.340 0.017 0.000 0.295 69 R C -0.579 175.514 176.300 -0.345 0.000 0.980 69 R CA -0.570 55.221 56.100 -0.515 0.000 0.934 69 R CB 0.863 30.808 30.300 -0.592 0.000 1.101 69 R HN 0.440 nan 8.270 nan 0.000 0.469 70 L N 3.777 124.794 121.223 -0.343 0.000 2.276 70 L HA 0.226 4.576 4.340 0.017 0.000 0.286 70 L C 0.500 177.256 176.870 -0.190 0.000 1.061 70 L CA -0.257 54.459 54.840 -0.207 0.000 0.807 70 L CB 1.606 43.577 42.059 -0.147 0.000 1.177 70 L HN 0.845 nan 8.230 nan 0.000 0.429 71 S N 3.804 119.420 115.700 -0.140 0.000 2.600 71 S HA 0.267 4.747 4.470 0.017 0.000 0.265 71 S C -1.697 172.854 174.600 -0.081 0.000 1.325 71 S CA -1.040 57.093 58.200 -0.112 0.000 1.002 71 S CB 0.990 64.135 63.200 -0.090 0.000 0.921 71 S HN 0.439 nan 8.310 nan 0.000 0.554 72 P HA -0.138 nan 4.420 nan 0.000 0.216 72 P C 1.670 178.950 177.300 -0.034 0.000 1.154 72 P CA 1.847 64.922 63.100 -0.041 0.000 0.865 72 P CB -0.203 31.477 31.700 -0.033 0.000 0.789 73 S N -2.254 113.423 115.700 -0.038 0.000 2.522 73 S HA -0.079 4.401 4.470 0.017 0.000 0.227 73 S C 1.212 175.792 174.600 -0.034 0.000 0.986 73 S CA 0.640 58.821 58.200 -0.031 0.000 0.929 73 S CB -0.911 62.270 63.200 -0.031 0.000 0.769 73 S HN 0.121 nan 8.310 nan 0.000 0.529 74 N N -0.215 118.458 118.700 -0.045 0.000 3.076 74 N HA -0.141 4.610 4.740 0.017 0.000 0.234 74 N C -0.543 174.934 175.510 -0.054 0.000 0.996 74 N CA 0.549 53.571 53.050 -0.046 0.000 0.944 74 N CB -1.189 37.280 38.487 -0.030 0.000 1.093 74 N HN 0.568 nan 8.380 nan 0.000 0.546 75 Q N 1.779 121.541 119.800 -0.062 0.000 2.340 75 Q HA 0.295 4.645 4.340 0.017 0.000 0.249 75 Q C 0.082 176.030 176.000 -0.086 0.000 0.957 75 Q CA 0.343 56.107 55.803 -0.065 0.000 0.882 75 Q CB 0.904 29.604 28.738 -0.063 0.000 1.235 75 Q HN 0.269 nan 8.270 nan 0.000 0.439 76 T N 1.362 115.866 114.554 -0.083 0.000 2.910 76 T HA 0.486 4.846 4.350 0.017 0.000 0.293 76 T C -0.441 174.189 174.700 -0.116 0.000 1.015 76 T CA -0.805 61.234 62.100 -0.101 0.000 1.094 76 T CB 0.758 69.576 68.868 -0.083 0.000 0.968 76 T HN 0.479 nan 8.240 nan 0.000 0.521 77 E N 1.473 121.580 120.200 -0.154 0.000 2.244 77 E HA 0.251 4.612 4.350 0.017 0.000 0.260 77 E C -0.713 175.769 176.600 -0.197 0.000 0.884 77 E CA -0.752 55.547 56.400 -0.169 0.000 0.777 77 E CB 2.305 31.886 29.700 -0.200 0.000 1.197 77 E HN 0.650 nan 8.360 nan 0.000 0.416 78 K N 2.511 122.819 120.400 -0.154 0.000 2.416 78 K HA -0.001 4.329 4.320 0.017 0.000 0.283 78 K C 0.712 177.177 176.600 -0.225 0.000 1.037 78 K CA 0.220 56.422 56.287 -0.142 0.000 0.995 78 K CB 0.594 33.046 32.500 -0.081 0.000 0.938 78 K HN 0.329 nan 8.250 nan 0.000 0.475 79 Q N 1.605 121.228 119.800 -0.295 0.000 2.387 79 Q HA 0.211 4.561 4.340 0.017 0.000 0.212 79 Q C -0.201 175.704 176.000 -0.159 0.000 0.925 79 Q CA 0.505 56.027 55.803 -0.468 0.000 0.901 79 Q CB 0.867 29.012 28.738 -0.988 0.000 1.020 79 Q HN 0.628 nan 8.270 nan 0.000 0.545 80 A N -0.183 122.656 122.820 0.032 0.000 2.605 80 A HA 0.772 5.102 4.320 0.017 0.000 0.294 80 A C -1.660 176.046 177.584 0.202 0.000 1.062 80 A CA -0.101 52.045 52.037 0.181 0.000 0.682 80 A CB 1.298 20.516 19.000 0.364 0.000 1.278 80 A HN 0.098 nan 8.150 nan 0.000 0.410 81 A N 0.449 123.370 122.820 0.168 0.000 2.374 81 A HA 0.846 5.176 4.320 0.017 0.000 0.317 81 A C -1.294 176.414 177.584 0.207 0.000 1.094 81 A CA -0.420 51.711 52.037 0.156 0.000 0.765 81 A CB 0.923 19.976 19.000 0.089 0.000 1.268 81 A HN 1.674 nan 8.150 nan 0.000 0.438 82 F N 2.481 122.467 119.950 0.061 0.000 2.460 82 F HA 0.613 5.146 4.527 0.009 0.000 0.341 82 F C 0.191 176.062 175.800 0.118 0.000 1.130 82 F CA 0.306 58.355 58.000 0.081 0.000 0.962 82 F CB 1.628 40.650 39.000 0.036 0.000 1.171 82 F HN 0.793 nan 8.300 nan 0.000 0.436 83 S N 3.999 119.614 115.700 -0.142 0.000 2.565 83 S HA 0.356 4.836 4.470 0.017 0.000 0.269 83 S C -0.563 173.951 174.600 -0.143 0.000 1.153 83 S CA -0.914 57.292 58.200 0.011 0.000 0.835 83 S CB 1.529 64.769 63.200 0.066 0.000 1.122 83 S HN 0.822 nan 8.310 nan 0.000 0.462 84 N N 0.383 119.092 118.700 0.015 0.000 2.740 84 N HA -0.159 4.591 4.740 0.017 0.000 0.248 84 N C 1.010 176.481 175.510 -0.064 0.000 1.062 84 N CA 2.273 55.326 53.050 0.005 0.000 0.704 84 N CB -1.483 36.995 38.487 -0.015 0.000 0.968 84 N HN 2.267 nan 8.380 nan 0.000 0.547 85 G N -2.332 106.424 108.800 -0.074 0.000 2.189 85 G HA2 -0.282 3.688 3.960 0.017 0.000 0.267 85 G HA3 -0.282 3.688 3.960 0.017 0.000 0.267 85 G C -0.312 174.328 174.900 -0.433 0.000 0.975 85 G CA 0.634 45.676 45.100 -0.095 0.000 0.644 85 G HN 0.498 nan 8.290 nan 0.000 0.537 86 L N 0.680 121.448 121.223 -0.758 0.000 2.408 86 L HA 0.767 5.117 4.340 0.017 0.000 0.268 86 L C 0.239 176.758 176.870 -0.586 0.000 0.986 86 L CA -0.821 53.713 54.840 -0.510 0.000 0.820 86 L CB 1.779 43.715 42.059 -0.204 0.000 1.303 86 L HN 0.187 nan 8.230 nan 0.000 0.411 87 S N 3.875 119.483 115.700 -0.153 0.000 2.489 87 S HA 0.431 4.912 4.470 0.017 0.000 0.277 87 S C -0.499 174.152 174.600 0.085 0.000 1.230 87 S CA -0.429 57.848 58.200 0.127 0.000 1.053 87 S CB 0.239 63.661 63.200 0.371 0.000 0.955 87 S HN 0.531 nan 8.310 nan 0.000 0.488 88 Q N 5.533 125.384 119.800 0.084 0.000 2.357 88 Q HA 0.368 4.718 4.340 0.017 0.000 0.266 88 Q C -2.477 173.583 176.000 0.101 0.000 1.021 88 Q CA -2.225 53.620 55.803 0.070 0.000 0.784 88 Q CB 1.710 30.465 28.738 0.029 0.000 1.243 88 Q HN 0.571 nan 8.270 nan 0.000 0.465 89 P HA 0.027 nan 4.420 nan 0.000 0.271 89 P C 0.695 178.028 177.300 0.055 0.000 1.218 89 P CA -0.119 63.048 63.100 0.112 0.000 0.780 89 P CB 1.325 33.102 31.700 0.128 0.000 0.901 90 V N 2.708 122.633 119.914 0.018 0.000 2.283 90 V HA -0.195 3.935 4.120 0.017 0.000 0.243 90 V C 2.054 178.141 176.094 -0.010 0.000 1.039 90 V CA 2.616 64.906 62.300 -0.015 0.000 1.016 90 V CB -0.973 30.810 31.823 -0.066 0.000 0.650 90 V HN 0.753 nan 8.190 nan 0.000 0.449 91 Q N -2.022 117.772 119.800 -0.011 0.000 1.977 91 Q HA 0.241 4.591 4.340 0.017 0.000 0.214 91 Q C -0.298 175.726 176.000 0.040 0.000 0.740 91 Q CA -0.062 55.743 55.803 0.004 0.000 0.893 91 Q CB 0.769 29.494 28.738 -0.021 0.000 1.203 91 Q HN 0.447 nan 8.270 nan 0.000 0.436 92 D N 0.588 121.037 120.400 0.081 0.000 2.575 92 D HA 0.428 5.078 4.640 0.017 0.000 0.250 92 D C -0.339 176.092 176.300 0.218 0.000 1.279 92 D CA -0.355 53.740 54.000 0.158 0.000 0.925 92 D CB 1.992 42.940 40.800 0.246 0.000 1.261 92 D HN 0.182 nan 8.370 nan 0.000 0.567 93 A N 4.085 126.993 122.820 0.146 0.000 2.235 93 A HA 0.017 4.347 4.320 0.017 0.000 0.208 93 A C 1.814 179.472 177.584 0.124 0.000 1.172 93 A CA 0.299 52.421 52.037 0.141 0.000 0.786 93 A CB -0.151 18.907 19.000 0.096 0.000 0.804 93 A HN 0.575 nan 8.150 nan 0.000 0.479 94 R N -1.238 119.315 120.500 0.089 0.000 2.189 94 R HA -0.023 4.328 4.340 0.017 0.000 0.223 94 R C -0.581 175.634 176.300 -0.142 0.000 1.092 94 R CA 0.544 56.606 56.100 -0.064 0.000 0.989 94 R CB -0.155 30.036 30.300 -0.182 0.000 0.876 94 R HN 0.508 nan 8.270 nan 0.000 0.457 95 F N 2.172 122.174 119.950 0.087 0.000 2.405 95 F HA 0.128 4.664 4.527 0.015 0.000 0.358 95 F C 0.286 176.312 175.800 0.377 0.000 1.151 95 F CA -0.411 57.697 58.000 0.180 0.000 1.161 95 F CB 0.525 39.426 39.000 -0.164 0.000 1.245 95 F HN 0.002 nan 8.300 nan 0.000 0.545 96 Q N 2.501 122.635 119.800 0.556 0.000 2.365 96 Q HA 0.794 5.144 4.340 0.017 0.000 0.269 96 Q C -1.278 174.914 176.000 0.320 0.000 1.061 96 Q CA -0.912 55.126 55.803 0.391 0.000 0.816 96 Q CB 2.597 31.471 28.738 0.226 0.000 1.325 96 Q HN 0.552 nan 8.270 nan 0.000 0.446 97 I N 2.850 123.594 120.570 0.291 0.000 2.378 97 I HA 0.434 4.614 4.170 0.017 0.000 0.291 97 I C -0.600 175.641 176.117 0.207 0.000 0.992 97 I CA -0.999 60.411 61.300 0.184 0.000 1.154 97 I CB 1.280 39.419 38.000 0.232 0.000 1.315 97 I HN 0.568 nan 8.210 nan 0.000 0.448 98 I N 5.700 126.324 120.570 0.090 0.000 2.406 98 I HA 0.292 4.472 4.170 0.017 0.000 0.290 98 I C -0.138 175.864 176.117 -0.192 0.000 0.999 98 I CA -0.557 60.758 61.300 0.025 0.000 1.124 98 I CB 1.692 39.708 38.000 0.026 0.000 1.289 98 I HN 0.679 nan 8.210 nan 0.000 0.441 99 Q N 5.794 125.379 119.800 -0.358 0.000 2.304 99 Q HA 0.436 4.786 4.340 0.017 0.000 0.260 99 Q C -1.078 174.534 176.000 -0.646 0.000 0.965 99 Q CA -0.410 54.892 55.803 -0.835 0.000 0.898 99 Q CB 1.167 29.367 28.738 -0.897 0.000 1.196 99 Q HN 0.550 nan 8.270 nan 0.000 0.402 100 L N 5.687 126.436 121.223 -0.789 0.000 2.421 100 L HA 0.235 4.585 4.340 0.017 0.000 0.263 100 L C -1.578 174.997 176.870 -0.490 0.000 1.122 100 L CA -2.047 52.445 54.840 -0.579 0.000 0.804 100 L CB 0.399 42.096 42.059 -0.603 0.000 1.150 100 L HN 0.636 nan 8.230 nan 0.000 0.457 101 P HA -0.178 nan 4.420 nan 0.000 0.216 101 P C 1.161 178.291 177.300 -0.284 0.000 1.150 101 P CA 1.215 64.162 63.100 -0.256 0.000 0.843 101 P CB 0.001 31.595 31.700 -0.176 0.000 0.787 102 N N -0.539 117.953 118.700 -0.346 0.000 2.165 102 N HA -0.296 4.454 4.740 0.017 0.000 0.198 102 N C 0.792 175.973 175.510 -0.548 0.000 0.999 102 N CA 1.603 54.377 53.050 -0.460 0.000 0.893 102 N CB -0.084 38.040 38.487 -0.605 0.000 1.025 102 N HN 0.032 nan 8.380 nan 0.000 0.456 103 R N -2.817 117.323 120.500 -0.601 0.000 3.789 103 R HA -0.204 4.147 4.340 0.017 0.000 0.414 103 R C 1.116 176.971 176.300 -0.741 0.000 0.593 103 R CA 1.931 57.666 56.100 -0.608 0.000 1.562 103 R CB -2.001 28.172 30.300 -0.211 0.000 2.091 103 R HN 0.694 nan 8.270 nan 0.000 0.382 104 H N -0.181 118.657 119.070 -0.386 0.000 2.740 104 H HA 0.298 4.865 4.556 0.020 0.000 0.265 104 H C -0.275 174.959 175.328 -0.157 0.000 0.978 104 H CA -0.302 55.664 56.048 -0.137 0.000 1.198 104 H CB 0.526 30.347 29.762 0.099 0.000 1.467 104 H HN 0.031 nan 8.280 nan 0.000 0.511 105 D N 1.214 121.275 120.400 -0.564 0.000 2.175 105 D HA 0.363 5.014 4.640 0.017 0.000 0.248 105 D C -0.839 175.016 176.300 -0.742 0.000 1.047 105 D CA -0.206 53.582 54.000 -0.354 0.000 0.883 105 D CB 1.405 42.018 40.800 -0.312 0.000 1.180 105 D HN 0.064 nan 8.370 nan 0.000 0.438 106 F N 0.529 120.277 119.950 -0.336 0.000 2.569 106 F HA 0.220 4.755 4.527 0.013 0.000 0.312 106 F C 0.359 176.006 175.800 -0.255 0.000 1.109 106 F CA -0.900 56.870 58.000 -0.384 0.000 0.919 106 F CB 1.397 40.153 39.000 -0.407 0.000 1.211 106 F HN 0.152 nan 8.300 nan 0.000 0.446 107 H N 2.823 121.818 119.070 -0.126 0.000 2.620 107 H HA 0.427 4.992 4.556 0.016 0.000 0.313 107 H C -0.653 174.553 175.328 -0.203 0.000 1.075 107 H CA -0.389 55.564 56.048 -0.158 0.000 1.397 107 H CB 1.367 31.045 29.762 -0.141 0.000 1.446 107 H HN 0.435 nan 8.280 nan 0.000 0.493 108 M N 3.999 123.480 119.600 -0.197 0.000 2.047 108 M HA 0.210 4.700 4.480 0.017 0.000 0.342 108 M C -0.523 175.567 176.300 -0.349 0.000 1.058 108 M CA -0.354 54.553 55.300 -0.656 0.000 0.991 108 M CB 0.325 32.183 32.600 -1.236 0.000 1.474 108 M HN 0.362 nan 8.290 nan 0.000 0.419 109 N N 4.469 123.118 118.700 -0.085 0.000 2.400 109 N HA 0.517 5.267 4.740 0.017 0.000 0.288 109 N C -0.962 174.713 175.510 0.275 0.000 1.024 109 N CA -0.258 52.834 53.050 0.070 0.000 0.894 109 N CB 1.810 40.303 38.487 0.011 0.000 1.173 109 N HN 0.579 nan 8.380 nan 0.000 0.487 110 I N 2.845 123.482 120.570 0.110 0.000 2.337 110 I HA 0.255 4.435 4.170 0.017 0.000 0.285 110 I C 0.175 176.178 176.117 -0.190 0.000 1.041 110 I CA -0.569 60.603 61.300 -0.214 0.000 1.199 110 I CB 0.675 38.476 38.000 -0.331 0.000 1.370 110 I HN 0.200 nan 8.210 nan 0.000 0.470 111 L N 5.393 126.511 121.223 -0.175 0.000 2.397 111 L HA 0.176 4.526 4.340 0.017 0.000 0.271 111 L C 0.796 177.588 176.870 -0.130 0.000 1.148 111 L CA -0.132 54.639 54.840 -0.116 0.000 0.825 111 L CB 0.135 42.154 42.059 -0.066 0.000 1.117 111 L HN 0.657 nan 8.230 nan 0.000 0.456 112 D N 2.000 122.345 120.400 -0.092 0.000 2.803 112 D HA -0.147 4.504 4.640 0.017 0.000 0.233 112 D C 0.207 176.456 176.300 -0.084 0.000 1.182 112 D CA 0.796 54.752 54.000 -0.074 0.000 0.726 112 D CB -0.207 40.561 40.800 -0.054 0.000 0.987 112 D HN 0.836 nan 8.370 nan 0.000 0.412 113 T N -0.461 114.038 114.554 -0.091 0.000 2.939 113 T HA 0.259 4.619 4.350 0.017 0.000 0.319 113 T C 0.820 175.494 174.700 -0.043 0.000 1.082 113 T CA -0.008 62.043 62.100 -0.082 0.000 1.133 113 T CB 1.191 70.017 68.868 -0.070 0.000 1.019 113 T HN 0.366 nan 8.240 nan 0.000 0.548 114 R N 0.951 121.439 120.500 -0.020 0.000 2.873 114 R HA 0.496 4.846 4.340 0.017 0.000 0.264 114 R C 1.460 177.772 176.300 0.020 0.000 1.026 114 R CA -1.269 54.834 56.100 0.004 0.000 1.002 114 R CB 0.954 31.264 30.300 0.017 0.000 1.174 114 R HN 0.394 nan 8.270 nan 0.000 0.488 115 R N 0.825 121.336 120.500 0.019 0.000 2.103 115 R HA -0.127 4.224 4.340 0.017 0.000 0.242 115 R C 1.000 177.324 176.300 0.039 0.000 1.142 115 R CA 1.457 57.572 56.100 0.024 0.000 0.960 115 R CB -0.570 29.741 30.300 0.019 0.000 0.858 115 R HN 0.518 nan 8.270 nan 0.000 0.439 116 N N 1.305 120.032 118.700 0.044 0.000 2.609 116 N HA -0.086 4.664 4.740 0.017 0.000 0.190 116 N C 0.493 176.060 175.510 0.094 0.000 1.157 116 N CA 0.675 53.757 53.050 0.053 0.000 0.918 116 N CB -0.116 38.398 38.487 0.044 0.000 0.978 116 N HN 0.193 nan 8.380 nan 0.000 0.448 117 D N -0.532 119.942 120.400 0.122 0.000 2.323 117 D HA 0.030 4.680 4.640 0.017 0.000 0.209 117 D C 0.122 176.583 176.300 0.268 0.000 0.973 117 D CA 0.315 54.452 54.000 0.228 0.000 0.874 117 D CB -0.114 40.789 40.800 0.172 0.000 0.930 117 D HN -0.056 nan 8.370 nan 0.000 0.521 118 S N 0.214 116.005 115.700 0.152 0.000 2.573 118 S HA 0.401 4.881 4.470 0.017 0.000 0.297 118 S C 0.805 175.477 174.600 0.120 0.000 1.280 118 S CA 0.577 58.855 58.200 0.129 0.000 1.061 118 S CB 0.825 64.057 63.200 0.054 0.000 0.812 118 S HN 0.465 nan 8.310 nan 0.000 0.500 119 G N 1.777 110.658 108.800 0.134 0.000 2.350 119 G HA2 0.254 4.225 3.960 0.017 0.000 0.276 119 G HA3 0.254 4.225 3.960 0.017 0.000 0.276 119 G C -1.692 173.211 174.900 0.005 0.000 1.313 119 G CA -1.079 44.021 45.100 0.000 0.000 0.903 119 G HN 0.603 nan 8.290 nan 0.000 0.490 120 I N 0.757 121.238 120.570 -0.149 0.000 2.359 120 I HA 0.600 4.780 4.170 0.017 0.000 0.294 120 I C -0.738 175.216 176.117 -0.272 0.000 0.987 120 I CA -0.579 60.678 61.300 -0.072 0.000 1.225 120 I CB 1.341 39.327 38.000 -0.023 0.000 1.366 120 I HN 0.454 nan 8.210 nan 0.000 0.466 121 Y N 6.134 126.452 120.300 0.032 0.000 2.562 121 Y HA 0.814 5.375 4.550 0.018 0.000 0.343 121 Y C -0.205 175.684 175.900 -0.018 0.000 1.025 121 Y CA -0.912 57.219 58.100 0.052 0.000 1.082 121 Y CB 1.994 40.587 38.460 0.222 0.000 1.264 121 Y HN 0.337 nan 8.280 nan 0.000 0.478 122 L N -0.240 120.923 121.223 -0.099 0.000 2.775 122 L HA 0.816 5.166 4.340 0.017 0.000 0.263 122 L C -1.520 174.997 176.870 -0.588 0.000 1.017 122 L CA -1.152 53.332 54.840 -0.594 0.000 0.891 122 L CB 1.721 43.647 42.059 -0.221 0.000 1.482 122 L HN 0.773 nan 8.230 nan 0.000 0.410 123 c N -0.346 117.793 118.600 -0.768 0.000 2.366 123 c HA 0.986 5.566 4.570 0.017 0.000 0.345 123 c C 0.636 174.614 174.090 -0.188 0.000 1.209 123 c CA 0.065 56.170 56.329 -0.373 0.000 2.050 123 c CB 0.252 42.531 42.510 -0.385 0.000 2.359 123 c HN 1.097 nan 8.230 nan 0.000 0.527 124 G N 0.842 109.582 108.800 -0.100 0.000 2.566 124 G HA2 0.746 4.717 3.960 0.017 0.000 0.311 124 G HA3 0.746 4.717 3.960 0.017 0.000 0.311 124 G C -0.758 174.120 174.900 -0.038 0.000 1.322 124 G CA -0.412 44.654 45.100 -0.058 0.000 0.969 124 G HN 1.474 nan 8.290 nan 0.000 0.490 125 A N 1.913 124.722 122.820 -0.018 0.000 2.292 125 A HA 0.779 5.109 4.320 0.017 0.000 0.319 125 A C -0.323 177.261 177.584 0.000 0.000 1.206 125 A CA -0.555 51.484 52.037 0.003 0.000 0.835 125 A CB 0.545 19.562 19.000 0.029 0.000 1.164 125 A HN 0.636 nan 8.150 nan 0.000 0.505 126 I N 2.239 122.811 120.570 0.003 0.000 2.382 126 I HA 0.211 4.391 4.170 0.017 0.000 0.285 126 I C 0.124 176.228 176.117 -0.022 0.000 1.007 126 I CA -0.133 61.160 61.300 -0.012 0.000 1.142 126 I CB 1.890 39.883 38.000 -0.012 0.000 1.289 126 I HN 0.514 nan 8.210 nan 0.000 0.453 127 S N 5.546 121.225 115.700 -0.035 0.000 2.537 127 S HA 0.343 4.823 4.470 0.017 0.000 0.275 127 S C 0.633 175.179 174.600 -0.090 0.000 1.272 127 S CA -0.488 57.682 58.200 -0.051 0.000 1.050 127 S CB 1.666 64.841 63.200 -0.042 0.000 0.961 127 S HN 0.405 nan 8.310 nan 0.000 0.496 128 L N 2.403 123.547 121.223 -0.132 0.000 2.445 128 L HA 0.349 4.699 4.340 0.017 0.000 0.207 128 L C 0.100 176.675 176.870 -0.493 0.000 1.053 128 L CA 1.304 55.945 54.840 -0.332 0.000 0.841 128 L CB -0.646 41.171 42.059 -0.403 0.000 1.074 128 L HN 0.645 nan 8.230 nan 0.000 0.479 129 H N -0.641 118.413 119.070 -0.027 0.000 2.538 129 H HA 0.403 4.969 4.556 0.016 0.000 0.353 129 H C -1.586 173.726 175.328 -0.027 0.000 1.109 129 H CA -1.408 54.625 56.048 -0.025 0.000 1.192 129 H CB 1.010 30.757 29.762 -0.026 0.000 1.555 129 H HN -0.133 nan 8.280 nan 0.000 0.518 130 P HA 0.096 nan 4.420 nan 0.000 0.257 130 P C -0.652 176.660 177.300 0.020 0.000 1.325 130 P CA 0.185 63.340 63.100 0.091 0.000 0.850 130 P CB 0.563 32.297 31.700 0.057 0.000 1.324 131 K N 0.558 120.946 120.400 -0.021 0.000 2.619 131 K HA 0.572 4.902 4.320 0.017 0.000 0.251 131 K C -1.167 175.395 176.600 -0.063 0.000 0.987 131 K CA -0.682 55.583 56.287 -0.036 0.000 0.844 131 K CB 1.762 34.252 32.500 -0.016 0.000 1.237 131 K HN -0.124 nan 8.250 nan 0.000 0.447 132 A N 4.203 126.976 122.820 -0.077 0.000 2.492 132 A HA 0.273 4.603 4.320 0.017 0.000 0.254 132 A C -0.565 176.988 177.584 -0.051 0.000 1.091 132 A CA 0.274 52.263 52.037 -0.081 0.000 0.768 132 A CB 0.199 19.150 19.000 -0.081 0.000 1.028 132 A HN 0.730 nan 8.150 nan 0.000 0.498 133 K N 2.402 122.774 120.400 -0.046 0.000 2.498 133 K HA 0.653 4.983 4.320 0.017 0.000 0.254 133 K C -1.644 174.940 176.600 -0.026 0.000 0.933 133 K CA -0.506 55.763 56.287 -0.030 0.000 0.806 133 K CB 1.457 33.944 32.500 -0.023 0.000 1.301 133 K HN 0.654 nan 8.250 nan 0.000 0.432 134 I N 2.817 123.375 120.570 -0.020 0.000 2.378 134 I HA 0.311 4.491 4.170 0.017 0.000 0.291 134 I C -0.749 175.362 176.117 -0.010 0.000 0.992 134 I CA -0.576 60.714 61.300 -0.017 0.000 1.154 134 I CB 1.968 39.956 38.000 -0.020 0.000 1.315 134 I HN 0.534 nan 8.210 nan 0.000 0.448 135 E N 5.354 125.551 120.200 -0.006 0.000 2.234 135 E HA 0.443 4.803 4.350 0.017 0.000 0.266 135 E C -1.268 175.331 176.600 -0.003 0.000 0.877 135 E CA -0.658 55.744 56.400 0.002 0.000 0.758 135 E CB 2.183 31.891 29.700 0.014 0.000 1.170 135 E HN 0.458 nan 8.360 nan 0.000 0.415 136 E N 1.342 121.540 120.200 -0.002 0.000 2.210 136 E HA 0.283 4.643 4.350 0.017 0.000 0.266 136 E C -0.768 175.834 176.600 0.004 0.000 0.883 136 E CA -0.692 55.699 56.400 -0.015 0.000 0.761 136 E CB 1.835 31.523 29.700 -0.020 0.000 1.156 136 E HN 0.558 nan 8.360 nan 0.000 0.412 137 S N 2.666 118.361 115.700 -0.008 0.000 2.600 137 S HA 0.325 4.806 4.470 0.017 0.000 0.265 137 S C -2.079 172.555 174.600 0.057 0.000 1.325 137 S CA -1.226 57.002 58.200 0.046 0.000 1.002 137 S CB 0.233 63.472 63.200 0.064 0.000 0.921 137 S HN 0.239 nan 8.310 nan 0.000 0.554 138 P HA 0.247 nan 4.420 nan 0.000 0.271 138 P C 0.433 177.828 177.300 0.159 0.000 1.233 138 P CA -0.108 63.064 63.100 0.120 0.000 0.789 138 P CB -0.154 31.631 31.700 0.142 0.000 0.951 139 G N -0.349 108.535 108.800 0.141 0.000 2.539 139 G HA2 0.510 4.480 3.960 0.017 0.000 0.258 139 G HA3 0.510 4.480 3.960 0.017 0.000 0.258 139 G C -0.860 174.197 174.900 0.262 0.000 1.202 139 G CA -0.218 44.987 45.100 0.175 0.000 0.851 139 G HN 0.659 nan 8.290 nan 0.000 0.556 140 A N 0.769 123.775 122.820 0.309 0.000 2.401 140 A HA 0.726 5.056 4.320 0.017 0.000 0.310 140 A C -0.387 177.312 177.584 0.191 0.000 1.075 140 A CA -0.660 51.517 52.037 0.234 0.000 0.746 140 A CB 1.703 20.730 19.000 0.045 0.000 1.277 140 A HN 0.667 nan 8.150 nan 0.000 0.425 141 E N 0.934 121.270 120.200 0.227 0.000 2.175 141 E HA 0.497 4.857 4.350 0.017 0.000 0.278 141 E C -1.591 175.071 176.600 0.104 0.000 0.969 141 E CA -0.596 55.890 56.400 0.142 0.000 0.796 141 E CB 1.189 30.943 29.700 0.091 0.000 1.104 141 E HN 0.536 nan 8.360 nan 0.000 0.395 142 L N 5.467 126.790 121.223 0.167 0.000 2.296 142 L HA 0.399 4.749 4.340 0.017 0.000 0.286 142 L C -1.526 175.287 176.870 -0.095 0.000 1.023 142 L CA -0.641 54.265 54.840 0.110 0.000 0.812 142 L CB 1.595 43.844 42.059 0.317 0.000 1.223 142 L HN 0.326 nan 8.230 nan 0.000 0.421 143 V N 5.898 125.622 119.914 -0.317 0.000 2.409 143 V HA 0.489 4.619 4.120 0.017 0.000 0.291 143 V C -0.478 175.524 176.094 -0.153 0.000 1.020 143 V CA -0.709 61.441 62.300 -0.249 0.000 0.848 143 V CB 1.780 33.372 31.823 -0.386 0.000 0.990 143 V HN 0.489 nan 8.190 nan 0.000 0.430 144 V N 4.603 124.481 119.914 -0.059 0.000 2.334 144 V HA 0.425 4.556 4.120 0.017 0.000 0.281 144 V C 0.641 176.726 176.094 -0.016 0.000 1.016 144 V CA -0.399 61.879 62.300 -0.036 0.000 0.832 144 V CB 1.467 33.283 31.823 -0.011 0.000 0.999 144 V HN 1.029 nan 8.190 nan 0.000 0.439 145 T N 1.395 115.941 114.554 -0.013 0.000 2.810 145 T HA 0.473 4.834 4.350 0.017 0.000 0.277 145 T C 0.107 174.810 174.700 0.005 0.000 0.973 145 T CA -0.755 61.349 62.100 0.007 0.000 0.949 145 T CB 0.886 69.766 68.868 0.020 0.000 1.075 145 T HN 0.601 nan 8.240 nan 0.000 0.537 146 E N 0.577 120.784 120.200 0.012 0.000 2.413 146 E HA 0.069 4.430 4.350 0.017 0.000 0.263 146 E C 0.418 177.020 176.600 0.004 0.000 1.015 146 E CA -0.179 56.226 56.400 0.009 0.000 0.916 146 E CB 0.520 30.227 29.700 0.012 0.000 0.947 146 E HN 0.395 nan 8.360 nan 0.000 0.440 147 R N 2.962 123.463 120.500 0.001 0.000 2.583 147 R HA -0.008 4.342 4.340 0.017 0.000 0.274 147 R C -0.158 176.141 176.300 -0.001 0.000 0.998 147 R CA 0.149 56.247 56.100 -0.003 0.000 1.081 147 R CB 0.258 30.556 30.300 -0.003 0.000 0.940 147 R HN 0.443 nan 8.270 nan 0.000 0.413 148 I N 0.000 120.568 120.570 -0.004 0.000 2.984 148 I HA 0.000 4.180 4.170 0.017 0.000 0.288 148 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 148 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494