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 2qbx_1_B DATA FIRST_RESID 28 DATA SEQUENCE EETLMDSTTA TAELGWMVHP PSGWEEVSGY DENMNTIRTY QVcNVFESSQ DATA SEQUENCE NNWLRTKFIR RRGAHRIHVE MKFSVRDcSS IPSVPGScKE TFNLYYYEAD DATA SEQUENCE FDSATKTFPN WMENPWVKVD TIAADESFSQ VDLGGRVMKI NTEVRSFGPV DATA SEQUENCE SRSGFYLAFQ DYGGcMSLIA VRVFYR 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.488 176.600 -0.186 0.000 1.382 28 E CA 0.000 56.321 56.400 -0.131 0.000 0.976 28 E CB 0.000 29.636 29.700 -0.107 0.000 0.812 29 E N 1.548 121.588 120.200 -0.268 0.000 2.187 29 E HA 0.342 4.932 4.350 0.399 0.000 0.268 29 E C -1.086 175.470 176.600 -0.073 0.000 0.896 29 E CA -0.841 55.410 56.400 -0.250 0.000 0.766 29 E CB 2.243 31.716 29.700 -0.379 0.000 1.142 29 E HN 0.478 nan 8.360 nan 0.000 0.408 30 T N 4.223 118.787 114.554 0.017 0.000 2.780 30 T HA 0.141 4.731 4.350 0.399 0.000 0.294 30 T C 0.742 175.527 174.700 0.141 0.000 0.949 30 T CA -0.454 61.716 62.100 0.116 0.000 1.074 30 T CB 0.736 69.648 68.868 0.073 0.000 0.910 30 T HN 0.268 nan 8.240 nan 0.000 0.501 31 L N 2.587 123.925 121.223 0.192 0.000 2.269 31 L HA 0.471 5.050 4.340 0.399 0.000 0.200 31 L C 0.638 177.554 176.870 0.077 0.000 1.069 31 L CA 1.246 56.169 54.840 0.138 0.000 0.804 31 L CB -0.277 41.883 42.059 0.168 0.000 0.987 31 L HN 0.623 nan 8.230 nan 0.000 0.468 32 M N -1.425 118.247 119.600 0.120 0.000 2.690 32 M HA 0.421 5.141 4.480 0.399 0.000 0.302 32 M C -1.919 174.489 176.300 0.180 0.000 1.234 32 M CA -0.585 54.794 55.300 0.131 0.000 0.853 32 M CB 2.605 35.279 32.600 0.123 0.000 1.748 32 M HN -0.061 nan 8.290 nan 0.000 0.469 33 D N 0.946 121.453 120.400 0.179 0.000 2.763 33 D HA 0.217 5.097 4.640 0.399 0.000 0.235 33 D C 0.172 176.587 176.300 0.191 0.000 1.334 33 D CA -0.012 54.099 54.000 0.185 0.000 0.950 33 D CB 1.963 42.841 40.800 0.130 0.000 1.433 33 D HN 0.758 nan 8.370 nan 0.000 0.580 34 S N 1.464 117.303 115.700 0.231 0.000 2.428 34 S HA -0.148 4.562 4.470 0.399 0.000 0.230 34 S C 1.625 176.270 174.600 0.075 0.000 1.014 34 S CA 1.555 59.873 58.200 0.197 0.000 0.957 34 S CB -0.427 62.898 63.200 0.207 0.000 0.784 34 S HN 0.527 nan 8.310 nan 0.000 0.499 35 T N -2.456 112.144 114.554 0.076 0.000 3.194 35 T HA 0.162 4.751 4.350 0.399 0.000 0.251 35 T C 1.156 175.878 174.700 0.036 0.000 1.132 35 T CA 0.805 62.928 62.100 0.038 0.000 1.028 35 T CB -0.359 68.537 68.868 0.045 0.000 0.976 35 T HN 0.305 nan 8.240 nan 0.000 0.535 36 T N 1.460 116.046 114.554 0.053 0.000 3.044 36 T HA 0.581 5.171 4.350 0.399 0.000 0.260 36 T C 0.870 175.596 174.700 0.045 0.000 1.019 36 T CA 0.006 62.134 62.100 0.047 0.000 0.921 36 T CB -0.242 68.660 68.868 0.058 0.000 1.053 36 T HN 0.662 nan 8.240 nan 0.000 0.533 37 A N 1.899 124.744 122.820 0.041 0.000 2.567 37 A HA 0.247 4.807 4.320 0.399 0.000 0.240 37 A C 1.362 178.957 177.584 0.017 0.000 1.053 37 A CA 0.442 52.498 52.037 0.033 0.000 0.755 37 A CB -0.089 18.911 19.000 0.001 0.000 0.978 37 A HN 0.434 nan 8.150 nan 0.000 0.507 38 T N -0.379 114.190 114.554 0.026 0.000 3.273 38 T HA 0.591 5.181 4.350 0.399 0.000 0.254 38 T C 0.352 175.059 174.700 0.012 0.000 1.002 38 T CA 0.435 62.546 62.100 0.017 0.000 0.913 38 T CB -0.566 68.317 68.868 0.024 0.000 1.056 38 T HN 1.569 nan 8.240 nan 0.000 0.576 39 A N 0.479 123.300 122.820 0.003 0.000 3.136 39 A HA 0.738 5.297 4.320 0.399 0.000 0.299 39 A C -0.897 176.674 177.584 -0.021 0.000 1.197 39 A CA -0.813 51.227 52.037 0.005 0.000 0.640 39 A CB 0.418 19.424 19.000 0.009 0.000 1.440 39 A HN 0.231 nan 8.150 nan 0.000 0.614 40 E N -0.384 119.808 120.200 -0.014 0.000 2.314 40 E HA 0.455 5.045 4.350 0.399 0.000 0.262 40 E C 1.029 177.612 176.600 -0.028 0.000 1.093 40 E CA -0.206 56.166 56.400 -0.047 0.000 0.908 40 E CB 1.162 30.846 29.700 -0.028 0.000 1.091 40 E HN 0.526 nan 8.360 nan 0.000 0.425 41 L N 0.594 121.747 121.223 -0.117 0.000 2.027 41 L HA 0.100 4.680 4.340 0.399 0.000 0.206 41 L C 1.906 178.857 176.870 0.135 0.000 1.074 41 L CA 1.395 56.153 54.840 -0.138 0.000 0.745 41 L CB -0.589 41.069 42.059 -0.668 0.000 0.898 41 L HN 1.019 nan 8.230 nan 0.000 0.433 42 G N -1.241 107.659 108.800 0.166 0.000 2.182 42 G HA2 -0.223 3.977 3.960 0.399 0.000 0.248 42 G HA3 -0.223 3.977 3.960 0.399 0.000 0.248 42 G C -0.321 174.862 174.900 0.472 0.000 1.042 42 G CA -0.331 44.938 45.100 0.282 0.000 0.775 42 G HN 0.117 nan 8.290 nan 0.000 0.501 43 W N -0.811 120.646 121.300 0.261 0.000 2.184 43 W HA 0.732 5.606 4.660 0.357 0.000 0.338 43 W C 0.658 177.243 176.519 0.111 0.000 1.257 43 W CA -1.661 55.764 57.345 0.134 0.000 1.243 43 W CB 0.333 29.741 29.460 -0.088 0.000 1.122 43 W HN 0.219 nan 8.180 nan 0.000 0.585 44 M N 2.159 121.963 119.600 0.340 0.000 2.211 44 M HA 0.398 5.118 4.480 0.399 0.000 0.356 44 M C -1.186 175.230 176.300 0.192 0.000 1.216 44 M CA 0.063 55.529 55.300 0.277 0.000 1.134 44 M CB 0.574 33.392 32.600 0.363 0.000 1.564 44 M HN 0.070 nan 8.290 nan 0.000 0.463 45 V N 5.795 125.783 119.914 0.122 0.000 2.540 45 V HA 0.461 4.820 4.120 0.399 0.000 0.302 45 V C -0.906 175.149 176.094 -0.065 0.000 1.035 45 V CA -0.578 61.767 62.300 0.076 0.000 0.873 45 V CB 1.614 33.538 31.823 0.170 0.000 0.992 45 V HN 0.828 nan 8.190 nan 0.000 0.428 46 H N 6.677 125.550 119.070 -0.328 0.000 3.172 46 H HA 0.451 5.239 4.556 0.387 0.000 0.322 46 H C -3.076 172.083 175.328 -0.281 0.000 1.003 46 H CA -1.704 53.992 56.048 -0.586 0.000 1.466 46 H CB 2.888 31.628 29.762 -1.702 0.000 1.673 46 H HN 0.415 nan 8.280 nan 0.000 0.512 47 P HA 0.252 nan 4.420 nan 0.000 0.279 47 P C -2.385 174.837 177.300 -0.130 0.000 1.252 47 P CA -1.796 61.084 63.100 -0.366 0.000 0.811 47 P CB 1.220 32.737 31.700 -0.306 0.000 1.035 48 P HA -0.090 nan 4.420 nan 0.000 0.226 48 P C 1.726 179.031 177.300 0.008 0.000 1.153 48 P CA 1.136 64.233 63.100 -0.004 0.000 0.777 48 P CB -0.196 31.501 31.700 -0.004 0.000 0.794 49 S N -1.085 114.599 115.700 -0.027 0.000 2.440 49 S HA -0.097 4.612 4.470 0.399 0.000 0.240 49 S C 1.603 176.188 174.600 -0.026 0.000 1.014 49 S CA 1.647 59.830 58.200 -0.028 0.000 0.980 49 S CB -0.950 62.218 63.200 -0.054 0.000 0.775 49 S HN 0.254 nan 8.310 nan 0.000 0.499 50 G N -0.412 108.383 108.800 -0.008 0.000 2.756 50 G HA2 0.293 4.492 3.960 0.399 0.000 0.203 50 G HA3 0.293 4.492 3.960 0.399 0.000 0.203 50 G C -0.346 174.527 174.900 -0.045 0.000 2.015 50 G CA -0.496 44.573 45.100 -0.052 0.000 0.835 50 G HN 0.498 nan 8.290 nan 0.000 0.648 51 W N 0.217 121.532 121.300 0.024 0.000 2.123 51 W HA 0.455 5.279 4.660 0.273 0.000 0.351 51 W C 0.415 177.017 176.519 0.138 0.000 1.292 51 W CA 0.430 57.820 57.345 0.076 0.000 1.263 51 W CB 0.537 30.039 29.460 0.070 0.000 1.165 51 W HN 0.288 nan 8.180 nan 0.000 0.590 52 E N 1.269 121.743 120.200 0.457 0.000 2.321 52 E HA 0.116 4.705 4.350 0.399 0.000 0.281 52 E C -1.340 175.312 176.600 0.087 0.000 0.910 52 E CA -0.942 55.613 56.400 0.259 0.000 0.770 52 E CB 1.470 31.227 29.700 0.094 0.000 1.225 52 E HN 0.502 nan 8.360 nan 0.000 0.417 53 E N 1.953 122.060 120.200 -0.155 0.000 2.324 53 E HA 0.457 5.046 4.350 0.399 0.000 0.271 53 E C -0.788 175.610 176.600 -0.337 0.000 1.028 53 E CA -0.162 55.845 56.400 -0.655 0.000 0.890 53 E CB 0.953 30.216 29.700 -0.729 0.000 1.004 53 E HN 0.370 nan 8.360 nan 0.000 0.431 54 V N 3.513 123.227 119.914 -0.334 0.000 2.971 54 V HA 0.211 4.570 4.120 0.399 0.000 0.309 54 V C -0.298 175.655 176.094 -0.234 0.000 1.130 54 V CA -0.913 61.259 62.300 -0.213 0.000 0.964 54 V CB 2.174 33.908 31.823 -0.148 0.000 1.029 54 V HN 0.861 nan 8.190 nan 0.000 0.427 55 S N 2.036 117.614 115.700 -0.204 0.000 2.585 55 S HA 0.839 5.549 4.470 0.399 0.000 0.273 55 S C 0.121 174.563 174.600 -0.263 0.000 1.339 55 S CA 0.226 58.296 58.200 -0.215 0.000 1.028 55 S CB 1.508 64.596 63.200 -0.186 0.000 0.906 55 S HN 1.620 nan 8.310 nan 0.000 0.528 56 G N 0.185 108.812 108.800 -0.288 0.000 2.608 56 G HA2 0.521 4.720 3.960 0.399 0.000 0.291 56 G HA3 0.521 4.720 3.960 0.399 0.000 0.291 56 G C -2.032 172.671 174.900 -0.328 0.000 1.425 56 G CA -0.923 43.954 45.100 -0.371 0.000 0.787 56 G HN 0.576 nan 8.290 nan 0.000 0.484 57 Y N 1.145 121.427 120.300 -0.031 0.000 2.310 57 Y HA 0.440 5.234 4.550 0.406 0.000 0.326 57 Y C 0.877 176.767 175.900 -0.016 0.000 1.151 57 Y CA -0.784 57.303 58.100 -0.022 0.000 1.195 57 Y CB 1.265 39.714 38.460 -0.018 0.000 1.210 57 Y HN 0.705 nan 8.280 nan 0.000 0.483 58 D N 0.057 120.553 120.400 0.161 0.000 2.511 58 D HA 0.135 5.014 4.640 0.399 0.000 0.283 58 D C 0.289 176.641 176.300 0.088 0.000 1.198 58 D CA -0.249 53.809 54.000 0.097 0.000 1.097 58 D CB 0.382 41.222 40.800 0.067 0.000 1.160 58 D HN 0.590 nan 8.370 nan 0.000 0.589 59 E N -1.407 118.823 120.200 0.050 0.000 2.276 59 E HA 0.064 4.653 4.350 0.399 0.000 0.193 59 E C 0.605 177.210 176.600 0.009 0.000 0.983 59 E CA 0.132 56.550 56.400 0.030 0.000 0.861 59 E CB 0.121 29.838 29.700 0.028 0.000 0.817 59 E HN 0.329 nan 8.360 nan 0.000 0.485 60 N N 0.871 119.578 118.700 0.011 0.000 2.295 60 N HA 0.054 5.034 4.740 0.399 0.000 0.221 60 N C -0.043 175.456 175.510 -0.019 0.000 1.129 60 N CA 0.188 53.234 53.050 -0.007 0.000 0.836 60 N CB 0.782 39.271 38.487 0.003 0.000 1.040 60 N HN 0.070 nan 8.380 nan 0.000 0.494 61 M N -0.620 118.965 119.600 -0.025 0.000 2.762 61 M HA -0.207 4.512 4.480 0.399 0.000 0.190 61 M C -0.652 175.695 176.300 0.079 0.000 0.586 61 M CA 0.622 55.875 55.300 -0.078 0.000 0.620 61 M CB -2.503 29.956 32.600 -0.237 0.000 2.269 61 M HN 0.173 nan 8.290 nan 0.000 0.563 62 N N 0.701 119.461 118.700 0.101 0.000 2.530 62 N HA 0.349 5.329 4.740 0.399 0.000 0.277 62 N C 0.214 175.818 175.510 0.157 0.000 1.168 62 N CA 0.088 53.200 53.050 0.104 0.000 0.979 62 N CB 0.873 39.394 38.487 0.056 0.000 1.141 62 N HN 0.104 nan 8.380 nan 0.000 0.459 63 T N 1.869 116.488 114.554 0.107 0.000 2.824 63 T HA 0.683 5.273 4.350 0.399 0.000 0.280 63 T C 0.288 174.970 174.700 -0.030 0.000 0.995 63 T CA -0.502 61.615 62.100 0.028 0.000 1.009 63 T CB 0.457 69.318 68.868 -0.012 0.000 0.955 63 T HN 0.485 nan 8.240 nan 0.000 0.452 64 I N -0.691 119.834 120.570 -0.075 0.000 2.984 64 I HA 0.671 5.081 4.170 0.399 0.000 0.303 64 I C -1.080 174.956 176.117 -0.135 0.000 1.381 64 I CA -1.581 59.675 61.300 -0.074 0.000 0.988 64 I CB 1.786 39.764 38.000 -0.037 0.000 1.307 64 I HN 0.182 nan 8.210 nan 0.000 0.460 65 R N 2.571 122.975 120.500 -0.160 0.000 2.340 65 R HA 0.586 5.166 4.340 0.399 0.000 0.300 65 R C -0.185 175.940 176.300 -0.292 0.000 1.069 65 R CA -0.224 55.721 56.100 -0.258 0.000 0.984 65 R CB 0.669 30.790 30.300 -0.298 0.000 1.003 65 R HN 0.945 nan 8.270 nan 0.000 0.459 66 T N -1.039 113.305 114.554 -0.349 0.000 2.865 66 T HA 0.618 5.208 4.350 0.399 0.000 0.294 66 T C -1.006 173.446 174.700 -0.413 0.000 1.119 66 T CA -0.721 61.217 62.100 -0.271 0.000 1.007 66 T CB 1.328 70.110 68.868 -0.143 0.000 1.225 66 T HN 0.378 nan 8.240 nan 0.000 0.515 67 Y N 0.589 120.836 120.300 -0.087 0.000 2.361 67 Y HA 0.531 5.179 4.550 0.163 0.000 0.337 67 Y C 0.379 176.431 175.900 0.253 0.000 0.965 67 Y CA -0.704 57.441 58.100 0.074 0.000 1.091 67 Y CB 2.254 40.727 38.460 0.021 0.000 1.182 67 Y HN 0.661 nan 8.280 nan 0.000 0.450 68 Q N 1.786 121.767 119.800 0.301 0.000 2.359 68 Q HA 0.850 5.429 4.340 0.399 0.000 0.275 68 Q C -1.564 174.391 176.000 -0.076 0.000 1.082 68 Q CA -1.412 54.454 55.803 0.105 0.000 0.849 68 Q CB 3.461 32.193 28.738 -0.010 0.000 1.377 68 Q HN 0.443 nan 8.270 nan 0.000 0.452 69 V N 0.134 119.822 119.914 -0.376 0.000 2.789 69 V HA 0.412 4.772 4.120 0.399 0.000 0.300 69 V C -1.945 173.915 176.094 -0.391 0.000 1.184 69 V CA -0.400 61.575 62.300 -0.542 0.000 0.930 69 V CB 1.892 32.974 31.823 -1.236 0.000 1.041 69 V HN 0.994 nan 8.190 nan 0.000 0.430 70 c N 6.525 124.972 118.600 -0.255 0.000 3.253 70 c HA 0.473 5.283 4.570 0.399 0.000 0.230 70 c C -0.098 173.912 174.090 -0.134 0.000 1.124 70 c CA -0.557 55.659 56.329 -0.187 0.000 1.143 70 c CB -0.759 41.676 42.510 -0.126 0.000 1.794 70 c HN 0.863 nan 8.230 nan 0.000 0.617 71 N N 1.591 120.199 118.700 -0.153 0.000 2.994 71 N HA 0.088 5.068 4.740 0.399 0.000 0.306 71 N C 1.393 176.843 175.510 -0.100 0.000 1.348 71 N CA 0.179 53.176 53.050 -0.088 0.000 1.109 71 N CB 0.920 39.357 38.487 -0.083 0.000 1.415 71 N HN 0.727 nan 8.380 nan 0.000 0.529 72 V N -2.970 116.837 119.914 -0.178 0.000 3.380 72 V HA 0.140 4.500 4.120 0.399 0.000 0.268 72 V C 0.619 176.470 176.094 -0.406 0.000 1.168 72 V CA 1.027 63.135 62.300 -0.320 0.000 1.156 72 V CB -0.911 30.631 31.823 -0.470 0.000 0.785 72 V HN 0.054 nan 8.190 nan 0.000 0.487 73 F N 0.298 120.230 119.950 -0.029 0.000 2.647 73 F HA 0.504 5.269 4.527 0.396 0.000 0.300 73 F C 0.724 176.513 175.800 -0.018 0.000 1.106 73 F CA -0.085 57.903 58.000 -0.020 0.000 1.313 73 F CB 0.372 39.360 39.000 -0.021 0.000 1.007 73 F HN 0.152 nan 8.300 nan 0.000 0.536 74 E N -0.031 120.227 120.200 0.097 0.000 2.260 74 E HA 0.450 5.040 4.350 0.399 0.000 0.266 74 E C -0.200 176.417 176.600 0.029 0.000 0.887 74 E CA -0.808 55.627 56.400 0.060 0.000 0.777 74 E CB 1.635 31.360 29.700 0.042 0.000 1.205 74 E HN 0.268 nan 8.360 nan 0.000 0.414 75 S N 2.091 117.810 115.700 0.032 0.000 2.634 75 S HA 0.413 5.122 4.470 0.399 0.000 0.261 75 S C 0.460 175.077 174.600 0.029 0.000 1.271 75 S CA 0.172 58.388 58.200 0.027 0.000 0.985 75 S CB 0.868 64.085 63.200 0.029 0.000 0.968 75 S HN 1.120 nan 8.310 nan 0.000 0.568 76 S N 0.080 115.802 115.700 0.038 0.000 3.682 76 S HA -0.117 4.593 4.470 0.399 0.000 0.354 76 S C -0.342 174.294 174.600 0.060 0.000 1.034 76 S CA 0.508 58.738 58.200 0.049 0.000 1.084 76 S CB -1.549 61.675 63.200 0.039 0.000 0.903 76 S HN 0.707 nan 8.310 nan 0.000 0.470 77 Q N 1.496 121.334 119.800 0.064 0.000 2.288 77 Q HA 0.455 5.034 4.340 0.399 0.000 0.258 77 Q C 0.290 176.367 176.000 0.128 0.000 0.957 77 Q CA 0.131 55.971 55.803 0.062 0.000 0.919 77 Q CB 0.857 29.606 28.738 0.018 0.000 1.185 77 Q HN 0.445 nan 8.270 nan 0.000 0.408 78 N N 3.434 122.222 118.700 0.147 0.000 2.710 78 N HA 0.120 5.099 4.740 0.399 0.000 0.244 78 N C -1.636 174.077 175.510 0.338 0.000 1.321 78 N CA -0.226 52.985 53.050 0.268 0.000 0.758 78 N CB 0.417 39.084 38.487 0.299 0.000 1.284 78 N HN 0.319 nan 8.380 nan 0.000 0.530 79 N N 1.750 120.602 118.700 0.254 0.000 2.424 79 N HA 0.293 5.273 4.740 0.399 0.000 0.271 79 N C -0.879 174.922 175.510 0.485 0.000 0.985 79 N CA -0.139 53.083 53.050 0.286 0.000 0.921 79 N CB 0.938 39.426 38.487 0.001 0.000 1.149 79 N HN 0.310 nan 8.380 nan 0.000 0.492 80 W N 1.758 123.233 121.300 0.293 0.000 2.570 80 W HA 0.576 5.458 4.660 0.371 0.000 0.337 80 W C -0.129 176.445 176.519 0.092 0.000 1.067 80 W CA -0.700 56.770 57.345 0.209 0.000 1.229 80 W CB 0.933 30.484 29.460 0.152 0.000 1.355 80 W HN 0.238 nan 8.180 nan 0.000 0.555 81 L N 3.336 124.583 121.223 0.041 0.000 2.436 81 L HA 0.656 5.236 4.340 0.399 0.000 0.268 81 L C -0.965 175.917 176.870 0.019 0.000 0.974 81 L CA -1.116 53.613 54.840 -0.186 0.000 0.826 81 L CB 1.730 43.218 42.059 -0.951 0.000 1.291 81 L HN 0.500 nan 8.230 nan 0.000 0.406 82 R N 2.617 123.181 120.500 0.106 0.000 2.502 82 R HA 0.571 5.151 4.340 0.399 0.000 0.300 82 R C -0.529 175.691 176.300 -0.134 0.000 0.984 82 R CA -0.047 56.093 56.100 0.066 0.000 0.882 82 R CB 1.444 31.901 30.300 0.262 0.000 1.180 82 R HN 0.910 nan 8.270 nan 0.000 0.444 83 T N 0.725 114.996 114.554 -0.471 0.000 2.680 83 T HA 0.157 4.747 4.350 0.399 0.000 0.314 83 T C 0.472 174.971 174.700 -0.335 0.000 1.045 83 T CA -0.314 61.108 62.100 -1.129 0.000 1.025 83 T CB 0.697 69.038 68.868 -0.877 0.000 1.000 83 T HN 0.499 nan 8.240 nan 0.000 0.535 84 K N -0.473 119.769 120.400 -0.264 0.000 2.136 84 K HA 0.318 4.878 4.320 0.399 0.000 0.237 84 K C -0.090 176.530 176.600 0.034 0.000 1.048 84 K CA -0.576 55.783 56.287 0.121 0.000 0.880 84 K CB 0.136 32.759 32.500 0.205 0.000 1.105 84 K HN 0.568 nan 8.250 nan 0.000 0.507 85 F N 1.899 121.728 119.950 -0.202 0.000 2.467 85 F HA 0.215 4.979 4.527 0.394 0.000 0.362 85 F C -0.256 175.271 175.800 -0.454 0.000 1.090 85 F CA -0.244 57.365 58.000 -0.652 0.000 1.202 85 F CB 0.230 38.946 39.000 -0.473 0.000 1.113 85 F HN 0.189 nan 8.300 nan 0.000 0.541 86 I N 7.452 127.351 120.570 -1.117 0.000 2.330 86 I HA 0.340 4.750 4.170 0.399 0.000 0.289 86 I C 0.082 175.451 176.117 -1.247 0.000 1.001 86 I CA -0.812 59.879 61.300 -1.016 0.000 1.193 86 I CB 1.187 38.498 38.000 -1.148 0.000 1.345 86 I HN 0.524 nan 8.210 nan 0.000 0.461 87 R N 4.391 124.446 120.500 -0.743 0.000 2.590 87 R HA 0.137 4.717 4.340 0.399 0.000 0.274 87 R C 1.235 177.343 176.300 -0.321 0.000 1.061 87 R CA -0.167 55.632 56.100 -0.502 0.000 1.081 87 R CB 0.960 31.147 30.300 -0.187 0.000 0.984 87 R HN 0.572 nan 8.270 nan 0.000 0.448 88 R N 1.205 121.588 120.500 -0.196 0.000 2.161 88 R HA -0.099 4.481 4.340 0.399 0.000 0.213 88 R C -0.017 176.203 176.300 -0.133 0.000 1.055 88 R CA 0.442 56.498 56.100 -0.073 0.000 0.996 88 R CB 0.357 30.634 30.300 -0.039 0.000 0.901 88 R HN 0.413 nan 8.270 nan 0.000 0.456 89 R N -0.870 119.572 120.500 -0.097 0.000 3.266 89 R HA -0.162 4.418 4.340 0.399 0.000 0.245 89 R C 0.907 177.116 176.300 -0.152 0.000 0.941 89 R CA 0.878 56.937 56.100 -0.068 0.000 0.638 89 R CB -3.239 27.067 30.300 0.010 0.000 1.019 89 R HN 0.855 nan 8.270 nan 0.000 0.462 90 G N -3.073 105.601 108.800 -0.210 0.000 2.179 90 G HA2 -0.142 4.058 3.960 0.399 0.000 0.260 90 G HA3 -0.142 4.058 3.960 0.399 0.000 0.260 90 G C 0.400 174.881 174.900 -0.698 0.000 0.977 90 G CA 0.172 45.088 45.100 -0.307 0.000 0.641 90 G HN 1.858 nan 8.290 nan 0.000 0.533 91 A N -0.776 121.538 122.820 -0.842 0.000 2.386 91 A HA 0.722 5.281 4.320 0.399 0.000 0.248 91 A C 0.725 177.758 177.584 -0.918 0.000 1.082 91 A CA 1.063 52.415 52.037 -1.142 0.000 0.789 91 A CB 0.344 18.630 19.000 -1.190 0.000 1.025 91 A HN 0.639 nan 8.150 nan 0.000 0.490 92 H N 0.114 118.979 119.070 -0.343 0.000 2.521 92 H HA 0.245 5.040 4.556 0.400 0.000 0.267 92 H C 0.769 175.903 175.328 -0.323 0.000 0.963 92 H CA 0.169 56.062 56.048 -0.259 0.000 1.175 92 H CB 0.368 30.030 29.762 -0.167 0.000 1.450 92 H HN 0.594 nan 8.280 nan 0.000 0.472 93 R N 1.659 122.006 120.500 -0.255 0.000 2.338 93 R HA 0.292 4.872 4.340 0.399 0.000 0.317 93 R C -1.333 174.544 176.300 -0.705 0.000 0.968 93 R CA -0.466 55.365 56.100 -0.449 0.000 0.849 93 R CB 0.525 30.623 30.300 -0.335 0.000 1.128 93 R HN 0.049 nan 8.270 nan 0.000 0.448 94 I N 4.715 124.651 120.570 -1.058 0.000 2.359 94 I HA 0.278 4.687 4.170 0.399 0.000 0.294 94 I C -0.081 175.290 176.117 -1.244 0.000 0.987 94 I CA -0.562 60.043 61.300 -1.158 0.000 1.225 94 I CB 1.402 38.389 38.000 -1.689 0.000 1.366 94 I HN 0.634 nan 8.210 nan 0.000 0.466 95 H N 5.273 123.899 119.070 -0.740 0.000 2.466 95 H HA 0.488 5.283 4.556 0.399 0.000 0.338 95 H C -0.781 174.231 175.328 -0.527 0.000 1.091 95 H CA -0.596 54.981 56.048 -0.784 0.000 1.207 95 H CB 2.529 31.459 29.762 -1.386 0.000 1.466 95 H HN 0.180 nan 8.280 nan 0.000 0.493 96 V N 3.341 123.215 119.914 -0.067 0.000 2.326 96 V HA 0.101 4.461 4.120 0.399 0.000 0.281 96 V C 0.423 176.672 176.094 0.257 0.000 1.015 96 V CA -0.721 61.675 62.300 0.159 0.000 0.823 96 V CB 1.601 33.576 31.823 0.254 0.000 1.009 96 V HN 0.710 nan 8.190 nan 0.000 0.436 97 E N 4.967 125.383 120.200 0.359 0.000 2.194 97 E HA 0.509 5.099 4.350 0.399 0.000 0.284 97 E C -0.850 175.948 176.600 0.331 0.000 1.035 97 E CA -0.432 56.181 56.400 0.356 0.000 0.836 97 E CB 0.897 30.821 29.700 0.374 0.000 1.070 97 E HN 0.617 nan 8.360 nan 0.000 0.401 98 M N 3.935 123.742 119.600 0.345 0.000 2.294 98 M HA 0.342 5.062 4.480 0.399 0.000 0.335 98 M C -0.651 175.908 176.300 0.431 0.000 1.079 98 M CA -0.503 55.026 55.300 0.383 0.000 0.982 98 M CB 1.872 34.730 32.600 0.430 0.000 1.651 98 M HN 0.128 nan 8.290 nan 0.000 0.437 99 K N 3.548 124.157 120.400 0.348 0.000 2.206 99 K HA 0.774 5.334 4.320 0.399 0.000 0.264 99 K C -1.243 175.579 176.600 0.371 0.000 0.967 99 K CA -0.448 56.016 56.287 0.294 0.000 0.844 99 K CB 1.421 34.013 32.500 0.154 0.000 1.099 99 K HN 0.542 nan 8.250 nan 0.000 0.441 100 F N -2.143 117.865 119.950 0.097 0.000 2.741 100 F HA 0.591 5.357 4.527 0.399 0.000 0.313 100 F C -1.185 174.651 175.800 0.059 0.000 1.153 100 F CA -1.080 56.961 58.000 0.068 0.000 0.931 100 F CB 1.412 40.473 39.000 0.102 0.000 1.335 100 F HN 0.200 nan 8.300 nan 0.000 0.460 101 S N 1.141 116.921 115.700 0.132 0.000 2.647 101 S HA 0.696 5.405 4.470 0.399 0.000 0.300 101 S C -1.327 173.334 174.600 0.101 0.000 1.129 101 S CA -0.673 57.531 58.200 0.006 0.000 1.029 101 S CB 1.709 64.906 63.200 -0.006 0.000 1.007 101 S HN 0.618 nan 8.310 nan 0.000 0.484 102 V N 3.690 123.648 119.914 0.074 0.000 2.435 102 V HA 0.476 4.836 4.120 0.399 0.000 0.290 102 V C 0.343 176.436 176.094 -0.003 0.000 1.030 102 V CA -0.797 61.558 62.300 0.091 0.000 0.881 102 V CB 1.522 33.439 31.823 0.157 0.000 0.983 102 V HN 0.754 nan 8.190 nan 0.000 0.445 103 R N 3.134 123.625 120.500 -0.015 0.000 2.216 103 R HA 0.283 4.863 4.340 0.399 0.000 0.332 103 R C -0.417 175.863 176.300 -0.033 0.000 1.056 103 R CA -0.580 55.498 56.100 -0.036 0.000 0.901 103 R CB 0.419 30.694 30.300 -0.041 0.000 1.039 103 R HN 0.935 nan 8.270 nan 0.000 0.456 104 D N 2.590 122.969 120.400 -0.035 0.000 2.414 104 D HA -0.008 4.872 4.640 0.399 0.000 0.242 104 D C 0.684 176.965 176.300 -0.031 0.000 1.129 104 D CA -0.607 53.377 54.000 -0.026 0.000 0.885 104 D CB 0.997 41.783 40.800 -0.024 0.000 1.198 104 D HN 0.373 nan 8.370 nan 0.000 0.437 105 c N 1.338 119.920 118.600 -0.030 0.000 2.419 105 c HA -0.143 4.666 4.570 0.399 0.000 0.281 105 c C 2.746 176.816 174.090 -0.034 0.000 1.336 105 c CA 0.534 56.836 56.329 -0.044 0.000 1.770 105 c CB -1.193 41.293 42.510 -0.039 0.000 1.929 105 c HN 0.771 nan 8.230 nan 0.000 0.509 106 S N 0.975 116.663 115.700 -0.019 0.000 2.383 106 S HA -0.133 4.576 4.470 0.399 0.000 0.229 106 S C 1.725 176.319 174.600 -0.009 0.000 1.030 106 S CA 1.539 59.733 58.200 -0.010 0.000 1.002 106 S CB -0.198 63.000 63.200 -0.004 0.000 0.829 106 S HN 0.719 nan 8.310 nan 0.000 0.467 107 S N 0.767 116.458 115.700 -0.015 0.000 2.679 107 S HA 0.355 5.065 4.470 0.399 0.000 0.233 107 S C 0.126 174.720 174.600 -0.010 0.000 0.951 107 S CA -0.036 58.158 58.200 -0.011 0.000 0.973 107 S CB -0.170 63.020 63.200 -0.017 0.000 0.778 107 S HN 0.341 nan 8.310 nan 0.000 0.477 108 I N 2.863 123.425 120.570 -0.015 0.000 2.382 108 I HA 0.319 4.729 4.170 0.399 0.000 0.285 108 I C -2.723 173.410 176.117 0.026 0.000 1.007 108 I CA -2.616 58.678 61.300 -0.010 0.000 1.142 108 I CB 1.571 39.529 38.000 -0.070 0.000 1.289 108 I HN -0.150 nan 8.210 nan 0.000 0.453 109 P HA 0.055 nan 4.420 nan 0.000 0.265 109 P C 0.328 177.725 177.300 0.161 0.000 1.193 109 P CA 0.441 63.593 63.100 0.086 0.000 0.765 109 P CB 0.595 32.341 31.700 0.076 0.000 0.823 110 S N -1.233 114.545 115.700 0.130 0.000 3.380 110 S HA -0.140 4.569 4.470 0.399 0.000 0.300 110 S C 0.494 175.245 174.600 0.252 0.000 1.255 110 S CA 0.912 59.224 58.200 0.186 0.000 0.963 110 S CB -2.438 60.879 63.200 0.195 0.000 1.106 110 S HN 0.542 nan 8.310 nan 0.000 0.629 111 V N -0.110 119.844 119.914 0.066 0.000 2.740 111 V HA 0.460 4.820 4.120 0.399 0.000 0.303 111 V C -1.259 174.805 176.094 -0.049 0.000 1.054 111 V CA -1.715 60.496 62.300 -0.148 0.000 1.106 111 V CB -0.527 31.154 31.823 -0.237 0.000 0.957 111 V HN 0.066 nan 8.190 nan 0.000 0.486 112 P HA 0.262 nan 4.420 nan 0.000 0.270 112 P C 1.105 178.382 177.300 -0.039 0.000 1.223 112 P CA 0.201 63.289 63.100 -0.021 0.000 0.785 112 P CB 0.598 32.292 31.700 -0.009 0.000 0.923 113 G N 0.306 109.098 108.800 -0.013 0.000 2.625 113 G HA2 -0.167 4.033 3.960 0.399 0.000 0.214 113 G HA3 -0.167 4.033 3.960 0.399 0.000 0.214 113 G C 1.128 176.021 174.900 -0.011 0.000 1.132 113 G CA 0.658 45.752 45.100 -0.010 0.000 0.782 113 G HN 0.581 nan 8.290 nan 0.000 0.538 114 S N -1.116 114.575 115.700 -0.016 0.000 2.593 114 S HA 0.071 4.781 4.470 0.399 0.000 0.217 114 S C 1.174 175.767 174.600 -0.012 0.000 0.966 114 S CA -0.250 57.947 58.200 -0.005 0.000 0.914 114 S CB -0.743 62.458 63.200 0.001 0.000 0.776 114 S HN 0.290 nan 8.310 nan 0.000 0.523 115 c N 3.155 121.729 118.600 -0.042 0.000 2.597 115 c HA 0.351 5.161 4.570 0.399 0.000 0.412 115 c C 0.307 174.392 174.090 -0.010 0.000 1.348 115 c CA -0.025 56.270 56.329 -0.058 0.000 1.769 115 c CB -0.433 42.021 42.510 -0.092 0.000 2.641 115 c HN 0.478 nan 8.230 nan 0.000 0.612 116 K N 3.567 123.965 120.400 -0.002 0.000 2.400 116 K HA 0.422 4.982 4.320 0.399 0.000 0.246 116 K C -0.059 176.554 176.600 0.021 0.000 0.995 116 K CA -0.479 55.839 56.287 0.050 0.000 0.840 116 K CB 1.493 34.072 32.500 0.132 0.000 1.293 116 K HN 0.746 nan 8.250 nan 0.000 0.445 117 E N 0.162 120.399 120.200 0.062 0.000 2.743 117 E HA 0.059 4.648 4.350 0.399 0.000 0.222 117 E C -0.439 176.226 176.600 0.109 0.000 0.959 117 E CA -0.013 56.426 56.400 0.065 0.000 1.198 117 E CB 1.389 31.125 29.700 0.060 0.000 1.100 117 E HN 0.711 nan 8.360 nan 0.000 0.518 118 T N -1.205 113.415 114.554 0.110 0.000 2.930 118 T HA 0.692 5.282 4.350 0.399 0.000 0.290 118 T C -0.407 174.319 174.700 0.043 0.000 1.052 118 T CA -0.933 61.231 62.100 0.107 0.000 1.017 118 T CB 1.372 70.319 68.868 0.132 0.000 1.137 118 T HN 0.107 nan 8.240 nan 0.000 0.511 119 F N -0.582 119.298 119.950 -0.117 0.000 2.611 119 F HA 0.779 5.556 4.527 0.416 0.000 0.324 119 F C -0.709 175.081 175.800 -0.017 0.000 1.061 119 F CA -1.354 56.550 58.000 -0.161 0.000 0.954 119 F CB 1.314 40.276 39.000 -0.063 0.000 1.301 119 F HN 0.392 nan 8.300 nan 0.000 0.482 120 N N 1.634 120.392 118.700 0.098 0.000 2.487 120 N HA 0.492 5.471 4.740 0.399 0.000 0.292 120 N C -1.605 173.807 175.510 -0.164 0.000 1.108 120 N CA -0.467 52.487 53.050 -0.161 0.000 0.956 120 N CB 2.189 40.537 38.487 -0.231 0.000 1.176 120 N HN 0.745 nan 8.380 nan 0.000 0.484 121 L N 2.272 123.268 121.223 -0.378 0.000 2.329 121 L HA 0.542 5.121 4.340 0.399 0.000 0.279 121 L C -1.608 174.941 176.870 -0.534 0.000 1.014 121 L CA -0.441 54.191 54.840 -0.347 0.000 0.814 121 L CB 0.651 42.615 42.059 -0.160 0.000 1.257 121 L HN 0.433 nan 8.230 nan 0.000 0.424 122 Y N 3.829 123.947 120.300 -0.304 0.000 2.553 122 Y HA 0.588 5.375 4.550 0.395 0.000 0.347 122 Y C -0.871 175.045 175.900 0.027 0.000 1.019 122 Y CA -0.638 57.386 58.100 -0.126 0.000 1.032 122 Y CB 1.813 40.219 38.460 -0.090 0.000 1.284 122 Y HN 0.616 nan 8.280 nan 0.000 0.466 123 Y N -0.281 120.086 120.300 0.111 0.000 2.633 123 Y HA 0.805 5.593 4.550 0.397 0.000 0.339 123 Y C -1.940 174.110 175.900 0.250 0.000 1.045 123 Y CA -2.256 55.919 58.100 0.124 0.000 1.098 123 Y CB 1.748 39.849 38.460 -0.599 0.000 1.296 123 Y HN 0.578 nan 8.280 nan 0.000 0.494 124 Y N 0.613 120.912 120.300 -0.001 0.000 2.401 124 Y HA 0.456 5.246 4.550 0.401 0.000 0.330 124 Y C -1.410 174.526 175.900 0.060 0.000 1.071 124 Y CA -0.986 56.901 58.100 -0.354 0.000 1.049 124 Y CB 1.808 39.596 38.460 -1.119 0.000 1.239 124 Y HN 0.844 nan 8.280 nan 0.000 0.437 125 E N 4.204 124.120 120.200 -0.473 0.000 2.283 125 E HA 0.775 5.365 4.350 0.399 0.000 0.271 125 E C -1.027 175.252 176.600 -0.535 0.000 1.031 125 E CA -0.871 55.383 56.400 -0.243 0.000 0.868 125 E CB 1.662 31.317 29.700 -0.074 0.000 1.094 125 E HN 0.704 nan 8.360 nan 0.000 0.401 126 A N 1.651 124.427 122.820 -0.074 0.000 2.572 126 A HA 0.314 4.874 4.320 0.399 0.000 0.295 126 A C -0.538 177.157 177.584 0.186 0.000 1.072 126 A CA -0.712 51.346 52.037 0.035 0.000 0.691 126 A CB 1.342 20.481 19.000 0.232 0.000 1.291 126 A HN 0.578 nan 8.150 nan 0.000 0.404 127 D N -0.180 120.322 120.400 0.171 0.000 2.289 127 D HA 0.215 5.095 4.640 0.399 0.000 0.207 127 D C 0.106 176.614 176.300 0.346 0.000 0.966 127 D CA 1.848 56.002 54.000 0.257 0.000 0.868 127 D CB -0.007 40.958 40.800 0.275 0.000 0.943 127 D HN 0.496 nan 8.370 nan 0.000 0.514 128 F N -1.339 118.591 119.950 -0.034 0.000 2.745 128 F HA 0.356 5.125 4.527 0.403 0.000 0.316 128 F C -0.931 174.467 175.800 -0.671 0.000 1.155 128 F CA -1.646 56.175 58.000 -0.298 0.000 0.937 128 F CB 0.601 39.507 39.000 -0.157 0.000 1.361 128 F HN -0.433 nan 8.300 nan 0.000 0.472 129 D N 1.139 120.960 120.400 -0.965 0.000 2.441 129 D HA 0.178 5.058 4.640 0.399 0.000 0.243 129 D C 0.824 176.850 176.300 -0.456 0.000 1.257 129 D CA 0.745 54.230 54.000 -0.858 0.000 1.027 129 D CB 0.283 40.766 40.800 -0.528 0.000 1.084 129 D HN 0.727 nan 8.370 nan 0.000 0.514 130 S N 1.812 117.153 115.700 -0.598 0.000 2.524 130 S HA 0.324 5.034 4.470 0.399 0.000 0.215 130 S C 0.976 175.536 174.600 -0.067 0.000 0.986 130 S CA -0.208 57.626 58.200 -0.610 0.000 0.911 130 S CB 0.298 62.890 63.200 -1.013 0.000 0.805 130 S HN 0.403 nan 8.310 nan 0.000 0.501 131 A N 2.101 124.886 122.820 -0.059 0.000 2.386 131 A HA 0.605 5.165 4.320 0.399 0.000 0.248 131 A C 0.705 178.284 177.584 -0.008 0.000 1.082 131 A CA 0.237 52.170 52.037 -0.173 0.000 0.789 131 A CB 0.147 18.790 19.000 -0.594 0.000 1.025 131 A HN 0.709 nan 8.150 nan 0.000 0.490 132 T N -2.247 112.316 114.554 0.015 0.000 2.654 132 T HA 0.696 5.286 4.350 0.399 0.000 0.289 132 T C 1.188 175.966 174.700 0.131 0.000 1.062 132 T CA 0.199 62.350 62.100 0.086 0.000 1.041 132 T CB 0.802 69.731 68.868 0.102 0.000 1.417 132 T HN 0.937 nan 8.240 nan 0.000 0.510 133 K N 0.043 120.549 120.400 0.177 0.000 2.097 133 K HA 0.029 4.589 4.320 0.399 0.000 0.205 133 K C 2.222 179.063 176.600 0.401 0.000 1.050 133 K CA 2.302 58.753 56.287 0.274 0.000 0.938 133 K CB -1.764 30.851 32.500 0.193 0.000 0.718 133 K HN 0.922 nan 8.250 nan 0.000 0.442 134 T N -3.503 111.201 114.554 0.250 0.000 3.014 134 T HA 0.396 4.986 4.350 0.399 0.000 0.250 134 T C 0.225 174.935 174.700 0.017 0.000 1.060 134 T CA -0.160 62.069 62.100 0.214 0.000 1.040 134 T CB -0.161 68.791 68.868 0.140 0.000 0.971 134 T HN 0.320 nan 8.240 nan 0.000 0.497 135 F N 3.439 123.255 119.950 -0.224 0.000 2.540 135 F HA 0.636 5.404 4.527 0.402 0.000 0.317 135 F C -2.891 172.547 175.800 -0.603 0.000 1.104 135 F CA -2.744 55.009 58.000 -0.411 0.000 0.913 135 F CB 1.961 40.787 39.000 -0.291 0.000 1.170 135 F HN -0.231 nan 8.300 nan 0.000 0.450 136 P HA 0.108 nan 4.420 nan 0.000 0.272 136 P C -1.230 175.330 177.300 -1.233 0.000 1.230 136 P CA -0.122 61.818 63.100 -1.935 0.000 0.788 136 P CB 0.573 30.849 31.700 -2.374 0.000 0.949 137 N N 0.363 118.576 118.700 -0.812 0.000 2.356 137 N HA -0.093 4.887 4.740 0.399 0.000 0.252 137 N C -0.438 174.587 175.510 -0.809 0.000 1.241 137 N CA 0.231 52.907 53.050 -0.622 0.000 0.861 137 N CB -0.113 38.169 38.487 -0.340 0.000 1.075 137 N HN 0.488 nan 8.380 nan 0.000 0.461 138 W N 4.043 124.900 121.300 -0.738 0.000 1.303 138 W HA 0.196 5.114 4.660 0.431 0.000 0.478 138 W C 0.247 175.968 176.519 -1.331 0.000 0.604 138 W CA -0.398 56.115 57.345 -1.386 0.000 2.319 138 W CB -0.631 27.898 29.460 -1.551 0.000 1.443 138 W HN 0.359 nan 8.180 nan 0.000 0.249 139 M N -1.761 117.360 119.600 -0.798 0.000 2.643 139 M HA 0.354 5.074 4.480 0.399 0.000 0.276 139 M C -0.773 175.493 176.300 -0.057 0.000 1.200 139 M CA -1.006 54.124 55.300 -0.283 0.000 0.863 139 M CB 1.619 34.151 32.600 -0.113 0.000 1.711 139 M HN -0.057 nan 8.290 nan 0.000 0.492 140 E N 2.280 122.532 120.200 0.088 0.000 2.558 140 E HA -0.029 4.561 4.350 0.399 0.000 0.255 140 E C -0.505 176.139 176.600 0.075 0.000 0.968 140 E CA 0.732 57.220 56.400 0.147 0.000 0.939 140 E CB 0.254 30.116 29.700 0.271 0.000 0.921 140 E HN 0.755 nan 8.360 nan 0.000 0.477 141 N N 4.078 122.810 118.700 0.053 0.000 2.590 141 N HA -0.105 4.874 4.740 0.399 0.000 0.273 141 N C -2.415 173.029 175.510 -0.109 0.000 1.210 141 N CA 0.595 53.629 53.050 -0.027 0.000 0.676 141 N CB -0.099 38.384 38.487 -0.007 0.000 0.881 141 N HN 0.398 nan 8.380 nan 0.000 0.550 142 P HA 0.162 nan 4.420 nan 0.000 0.272 142 P C 0.063 177.204 177.300 -0.265 0.000 1.276 142 P CA 0.180 63.119 63.100 -0.268 0.000 0.871 142 P CB 0.011 31.413 31.700 -0.497 0.000 1.313 143 W N 0.914 122.071 121.300 -0.240 0.000 2.216 143 W HA 0.230 5.135 4.660 0.409 0.000 0.326 143 W C 0.203 176.679 176.519 -0.071 0.000 1.319 143 W CA -0.225 57.017 57.345 -0.171 0.000 1.213 143 W CB 0.726 30.034 29.460 -0.254 0.000 1.171 143 W HN -0.349 nan 8.180 nan 0.000 0.557 144 V N 4.606 124.545 119.914 0.042 0.000 2.350 144 V HA 0.131 4.491 4.120 0.399 0.000 0.276 144 V C 0.304 176.427 176.094 0.047 0.000 1.028 144 V CA -1.521 60.695 62.300 -0.140 0.000 0.860 144 V CB 0.797 32.203 31.823 -0.695 0.000 0.990 144 V HN 0.372 nan 8.190 nan 0.000 0.453 145 K N 3.419 123.898 120.400 0.131 0.000 2.416 145 K HA 0.206 4.766 4.320 0.399 0.000 0.283 145 K C 0.611 177.127 176.600 -0.140 0.000 1.037 145 K CA -0.161 56.020 56.287 -0.177 0.000 0.995 145 K CB 1.123 33.520 32.500 -0.173 0.000 0.938 145 K HN 0.517 nan 8.250 nan 0.000 0.475 146 V N 2.850 122.647 119.914 -0.194 0.000 2.341 146 V HA 0.002 4.362 4.120 0.399 0.000 0.240 146 V C 0.418 176.448 176.094 -0.105 0.000 1.035 146 V CA 1.106 63.363 62.300 -0.070 0.000 1.033 146 V CB -0.201 31.603 31.823 -0.031 0.000 0.678 146 V HN 0.935 nan 8.190 nan 0.000 0.464 147 D N -2.702 117.581 120.400 -0.196 0.000 2.728 147 D HA 0.208 5.088 4.640 0.399 0.000 0.249 147 D C -0.985 175.163 176.300 -0.254 0.000 1.225 147 D CA -0.323 53.572 54.000 -0.175 0.000 0.748 147 D CB 1.630 42.364 40.800 -0.108 0.000 1.326 147 D HN 0.054 nan 8.370 nan 0.000 0.426 148 T N 2.018 116.450 114.554 -0.203 0.000 2.794 148 T HA 0.452 5.042 4.350 0.399 0.000 0.296 148 T C 0.139 174.678 174.700 -0.268 0.000 0.949 148 T CA -0.387 61.587 62.100 -0.209 0.000 1.101 148 T CB 0.197 69.004 68.868 -0.103 0.000 0.905 148 T HN 0.154 nan 8.240 nan 0.000 0.516 149 I N 2.655 122.921 120.570 -0.507 0.000 2.412 149 I HA 0.733 5.143 4.170 0.399 0.000 0.296 149 I C 0.218 176.100 176.117 -0.392 0.000 0.987 149 I CA -0.977 59.965 61.300 -0.598 0.000 1.180 149 I CB 1.149 38.423 38.000 -1.209 0.000 1.340 149 I HN 0.672 nan 8.210 nan 0.000 0.455 150 A N 4.075 126.848 122.820 -0.079 0.000 2.539 150 A HA 0.825 5.384 4.320 0.399 0.000 0.296 150 A C -0.476 177.303 177.584 0.325 0.000 1.073 150 A CA -0.712 51.401 52.037 0.126 0.000 0.700 150 A CB 1.584 20.634 19.000 0.084 0.000 1.296 150 A HN 0.823 nan 8.150 nan 0.000 0.405 151 A N 1.850 124.898 122.820 0.380 0.000 2.491 151 A HA 0.490 5.050 4.320 0.399 0.000 0.261 151 A C 0.214 177.900 177.584 0.170 0.000 1.101 151 A CA 0.541 52.728 52.037 0.250 0.000 0.772 151 A CB -0.506 18.562 19.000 0.114 0.000 1.043 151 A HN 0.973 nan 8.150 nan 0.000 0.501 152 D N 1.284 121.789 120.400 0.175 0.000 2.589 152 D HA 0.266 5.146 4.640 0.399 0.000 0.268 152 D C 0.258 176.713 176.300 0.259 0.000 1.182 152 D CA -0.406 53.696 54.000 0.169 0.000 1.087 152 D CB 0.273 41.154 40.800 0.135 0.000 1.186 152 D HN 0.324 nan 8.370 nan 0.000 0.620 153 E N -0.897 119.418 120.200 0.193 0.000 2.444 153 E HA 0.172 4.762 4.350 0.399 0.000 0.191 153 E C -0.270 176.292 176.600 -0.063 0.000 1.041 153 E CA -0.033 56.466 56.400 0.166 0.000 0.883 153 E CB 0.265 30.007 29.700 0.070 0.000 1.024 153 E HN 0.210 nan 8.360 nan 0.000 0.470 154 S N 1.188 116.905 115.700 0.029 0.000 2.474 154 S HA 0.610 5.319 4.470 0.399 0.000 0.321 154 S C -0.405 174.217 174.600 0.038 0.000 1.080 154 S CA -0.707 57.431 58.200 -0.104 0.000 1.106 154 S CB 0.190 63.373 63.200 -0.027 0.000 0.984 154 S HN 0.233 nan 8.310 nan 0.000 0.464 155 F N -1.054 118.881 119.950 -0.024 0.000 2.807 155 F HA 0.802 5.570 4.527 0.402 0.000 0.316 155 F C -0.419 175.362 175.800 -0.031 0.000 1.162 155 F CA -1.365 56.611 58.000 -0.040 0.000 0.910 155 F CB 0.607 39.572 39.000 -0.059 0.000 1.314 155 F HN 0.426 nan 8.300 nan 0.000 0.454 156 S N 0.637 116.502 115.700 0.275 0.000 2.475 156 S HA 0.688 5.397 4.470 0.399 0.000 0.298 156 S C -0.959 173.777 174.600 0.227 0.000 1.119 156 S CA -0.676 57.631 58.200 0.178 0.000 1.085 156 S CB 1.510 64.757 63.200 0.078 0.000 1.028 156 S HN 0.837 nan 8.310 nan 0.000 0.489 157 Q N 1.564 121.476 119.800 0.187 0.000 2.285 157 Q HA 0.669 5.249 4.340 0.399 0.000 0.269 157 Q C -1.149 174.886 176.000 0.059 0.000 1.030 157 Q CA -0.840 55.037 55.803 0.123 0.000 0.788 157 Q CB 1.690 30.541 28.738 0.188 0.000 1.266 157 Q HN 0.816 nan 8.270 nan 0.000 0.438 158 V N -0.094 119.832 119.914 0.021 0.000 3.126 158 V HA 0.669 5.029 4.120 0.399 0.000 0.314 158 V C -1.135 174.954 176.094 -0.008 0.000 1.138 158 V CA -0.980 61.320 62.300 -0.001 0.000 1.034 158 V CB 2.070 33.876 31.823 -0.027 0.000 1.075 158 V HN 0.884 nan 8.190 nan 0.000 0.442 159 D N 1.228 121.620 120.400 -0.013 0.000 2.392 159 D HA 0.452 5.332 4.640 0.399 0.000 0.228 159 D C -0.285 176.002 176.300 -0.021 0.000 1.074 159 D CA -0.348 53.646 54.000 -0.011 0.000 0.838 159 D CB 1.094 41.890 40.800 -0.006 0.000 1.067 159 D HN 0.669 nan 8.370 nan 0.000 0.511 160 L N 4.692 125.907 121.223 -0.014 0.000 2.598 160 L HA 0.398 4.978 4.340 0.399 0.000 0.241 160 L C 1.185 178.055 176.870 -0.001 0.000 1.244 160 L CA -0.495 54.336 54.840 -0.014 0.000 1.198 160 L CB 0.129 42.192 42.059 0.008 0.000 1.448 160 L HN 0.879 nan 8.230 nan 0.000 0.406 161 G N 0.548 109.344 108.800 -0.006 0.000 2.198 161 G HA2 -0.165 4.035 3.960 0.399 0.000 0.257 161 G HA3 -0.165 4.035 3.960 0.399 0.000 0.257 161 G C 0.812 175.713 174.900 0.001 0.000 1.042 161 G CA 0.299 45.398 45.100 -0.002 0.000 0.791 161 G HN 0.974 nan 8.290 nan 0.000 0.502 162 G N -1.747 107.053 108.800 0.000 0.000 2.159 162 G HA2 -0.141 4.059 3.960 0.399 0.000 0.227 162 G HA3 -0.141 4.059 3.960 0.399 0.000 0.227 162 G C 0.159 175.061 174.900 0.003 0.000 0.986 162 G CA 0.546 45.647 45.100 0.002 0.000 0.651 162 G HN 1.160 nan 8.290 nan 0.000 0.523 163 R N 0.025 120.527 120.500 0.004 0.000 2.561 163 R HA 0.579 5.158 4.340 0.399 0.000 0.297 163 R C -0.072 176.229 176.300 0.001 0.000 0.969 163 R CA -0.403 55.700 56.100 0.004 0.000 0.879 163 R CB 2.667 32.973 30.300 0.010 0.000 1.178 163 R HN 0.634 nan 8.270 nan 0.000 0.445 164 V N 1.261 121.171 119.914 -0.006 0.000 2.385 164 V HA 0.343 4.703 4.120 0.399 0.000 0.269 164 V C 0.566 176.648 176.094 -0.019 0.000 1.043 164 V CA -0.727 61.566 62.300 -0.012 0.000 0.906 164 V CB 1.109 32.922 31.823 -0.016 0.000 0.995 164 V HN 0.819 nan 8.190 nan 0.000 0.467 165 M N 5.514 125.110 119.600 -0.007 0.000 2.501 165 M HA 0.150 4.869 4.480 0.399 0.000 0.363 165 M C 0.126 176.405 176.300 -0.034 0.000 1.708 165 M CA 0.653 55.948 55.300 -0.009 0.000 1.078 165 M CB -0.157 32.458 32.600 0.025 0.000 2.107 165 M HN 0.908 nan 8.290 nan 0.000 0.466 166 K N 6.371 126.722 120.400 -0.082 0.000 2.413 166 K HA 0.524 5.084 4.320 0.399 0.000 0.257 166 K C -1.607 174.902 176.600 -0.151 0.000 0.946 166 K CA -0.510 55.688 56.287 -0.147 0.000 0.823 166 K CB 1.044 33.338 32.500 -0.342 0.000 1.109 166 K HN 0.685 nan 8.250 nan 0.000 0.427 167 I N 4.304 124.821 120.570 -0.089 0.000 2.354 167 I HA 0.216 4.626 4.170 0.399 0.000 0.286 167 I C -0.679 175.352 176.117 -0.145 0.000 1.007 167 I CA -1.047 60.185 61.300 -0.113 0.000 1.167 167 I CB 1.432 39.412 38.000 -0.034 0.000 1.320 167 I HN 0.653 nan 8.210 nan 0.000 0.458 168 N N 3.861 122.331 118.700 -0.384 0.000 2.524 168 N HA 0.429 5.409 4.740 0.399 0.000 0.283 168 N C -0.649 174.689 175.510 -0.288 0.000 1.142 168 N CA -0.202 52.617 53.050 -0.384 0.000 0.984 168 N CB 1.077 39.175 38.487 -0.647 0.000 1.155 168 N HN 0.412 nan 8.380 nan 0.000 0.467 169 T N 0.749 115.290 114.554 -0.021 0.000 2.829 169 T HA 0.525 5.114 4.350 0.399 0.000 0.280 169 T C -0.777 174.063 174.700 0.232 0.000 0.999 169 T CA -0.429 61.755 62.100 0.140 0.000 0.983 169 T CB 1.379 70.317 68.868 0.116 0.000 0.968 169 T HN 0.316 nan 8.240 nan 0.000 0.446 170 E N 1.727 122.131 120.200 0.340 0.000 2.291 170 E HA 0.560 5.149 4.350 0.399 0.000 0.276 170 E C -1.544 175.216 176.600 0.268 0.000 0.896 170 E CA -0.492 56.097 56.400 0.316 0.000 0.774 170 E CB 1.572 31.547 29.700 0.459 0.000 1.227 170 E HN 0.370 nan 8.360 nan 0.000 0.413 171 V N 4.530 124.568 119.914 0.206 0.000 2.581 171 V HA 0.722 5.082 4.120 0.399 0.000 0.303 171 V C -0.158 176.026 176.094 0.149 0.000 1.041 171 V CA -0.843 61.576 62.300 0.198 0.000 0.907 171 V CB 1.764 33.710 31.823 0.206 0.000 0.994 171 V HN 0.502 nan 8.190 nan 0.000 0.442 172 R N 1.652 122.235 120.500 0.139 0.000 2.771 172 R HA 0.732 5.311 4.340 0.399 0.000 0.274 172 R C -1.154 175.188 176.300 0.069 0.000 0.987 172 R CA -0.610 55.552 56.100 0.102 0.000 0.908 172 R CB 2.369 32.725 30.300 0.094 0.000 1.213 172 R HN 0.730 nan 8.270 nan 0.000 0.468 173 S N 1.271 116.989 115.700 0.029 0.000 2.600 173 S HA 0.854 5.563 4.470 0.399 0.000 0.300 173 S C -1.011 173.535 174.600 -0.090 0.000 1.087 173 S CA -0.726 57.380 58.200 -0.156 0.000 0.965 173 S CB 1.526 64.641 63.200 -0.142 0.000 1.089 173 S HN 0.488 nan 8.310 nan 0.000 0.496 174 F N -1.666 118.070 119.950 -0.355 0.000 2.693 174 F HA 0.928 5.694 4.527 0.399 0.000 0.309 174 F C -0.099 175.440 175.800 -0.436 0.000 1.129 174 F CA -0.404 57.385 58.000 -0.352 0.000 0.948 174 F CB 1.043 39.785 39.000 -0.430 0.000 1.315 174 F HN 0.981 nan 8.300 nan 0.000 0.447 175 G N 1.069 109.821 108.800 -0.080 0.000 2.352 175 G HA2 0.451 4.651 3.960 0.399 0.000 0.283 175 G HA3 0.451 4.651 3.960 0.399 0.000 0.283 175 G C -3.470 171.405 174.900 -0.042 0.000 1.308 175 G CA -0.460 44.557 45.100 -0.138 0.000 0.892 175 G HN 0.736 nan 8.290 nan 0.000 0.504 176 P HA 0.767 nan 4.420 nan 0.000 0.288 176 P C -0.719 176.549 177.300 -0.054 0.000 1.297 176 P CA -0.819 62.226 63.100 -0.092 0.000 0.864 176 P CB 1.720 33.389 31.700 -0.052 0.000 1.237 177 V N -2.301 117.568 119.914 -0.075 0.000 2.588 177 V HA 0.618 4.978 4.120 0.399 0.000 0.304 177 V C 0.464 176.554 176.094 -0.007 0.000 1.042 177 V CA -0.222 62.039 62.300 -0.065 0.000 0.877 177 V CB 1.191 32.899 31.823 -0.193 0.000 0.996 177 V HN 0.659 nan 8.190 nan 0.000 0.425 178 S N 2.725 118.434 115.700 0.014 0.000 2.549 178 S HA 0.377 5.086 4.470 0.399 0.000 0.225 178 S C 0.701 175.320 174.600 0.032 0.000 1.039 178 S CA -0.507 57.712 58.200 0.031 0.000 0.942 178 S CB 0.179 63.392 63.200 0.021 0.000 0.881 178 S HN 0.783 nan 8.310 nan 0.000 0.503 179 R N 1.186 121.707 120.500 0.035 0.000 2.700 179 R HA 0.505 5.084 4.340 0.399 0.000 0.253 179 R C 1.385 177.729 176.300 0.073 0.000 1.091 179 R CA 0.184 56.316 56.100 0.055 0.000 1.104 179 R CB 0.431 30.759 30.300 0.047 0.000 1.202 179 R HN 0.235 nan 8.270 nan 0.000 0.532 180 S N -0.631 115.142 115.700 0.122 0.000 2.402 180 S HA -0.079 4.630 4.470 0.399 0.000 0.233 180 S C 0.780 175.423 174.600 0.072 0.000 1.030 180 S CA 1.498 59.789 58.200 0.153 0.000 1.003 180 S CB -0.051 63.311 63.200 0.270 0.000 0.813 180 S HN 0.756 nan 8.310 nan 0.000 0.477 181 G N -0.814 108.002 108.800 0.026 0.000 2.490 181 G HA2 0.521 4.720 3.960 0.399 0.000 0.308 181 G HA3 0.521 4.720 3.960 0.399 0.000 0.308 181 G C -1.284 173.496 174.900 -0.199 0.000 1.286 181 G CA -0.432 44.393 45.100 -0.459 0.000 0.825 181 G HN 0.788 nan 8.290 nan 0.000 0.479 182 F N -2.387 117.221 119.950 -0.570 0.000 2.745 182 F HA 0.847 5.613 4.527 0.398 0.000 0.316 182 F C -1.975 173.615 175.800 -0.350 0.000 1.155 182 F CA -1.904 55.948 58.000 -0.246 0.000 0.937 182 F CB 1.216 40.210 39.000 -0.010 0.000 1.361 182 F HN 0.518 nan 8.300 nan 0.000 0.472 183 Y N 1.265 121.732 120.300 0.278 0.000 2.524 183 Y HA 0.741 5.529 4.550 0.397 0.000 0.344 183 Y C -0.453 175.711 175.900 0.439 0.000 1.012 183 Y CA -1.133 57.110 58.100 0.239 0.000 1.068 183 Y CB 2.024 40.667 38.460 0.304 0.000 1.249 183 Y HN 0.477 nan 8.280 nan 0.000 0.468 184 L N 2.162 123.606 121.223 0.369 0.000 2.344 184 L HA 0.921 5.500 4.340 0.399 0.000 0.272 184 L C -0.367 176.375 176.870 -0.213 0.000 1.035 184 L CA -1.116 53.793 54.840 0.114 0.000 0.807 184 L CB 1.563 43.566 42.059 -0.093 0.000 1.237 184 L HN 0.724 nan 8.230 nan 0.000 0.442 185 A N 1.833 124.290 122.820 -0.605 0.000 2.393 185 A HA 0.814 5.373 4.320 0.399 0.000 0.306 185 A C -1.357 175.672 177.584 -0.926 0.000 1.050 185 A CA -0.361 51.181 52.037 -0.824 0.000 0.724 185 A CB 0.929 19.155 19.000 -1.289 0.000 1.248 185 A HN 0.479 nan 8.150 nan 0.000 0.424 186 F N 1.074 120.816 119.950 -0.348 0.000 2.444 186 F HA 0.573 5.332 4.527 0.387 0.000 0.342 186 F C 0.493 176.097 175.800 -0.327 0.000 1.121 186 F CA -0.232 57.597 58.000 -0.285 0.000 0.997 186 F CB 2.050 40.741 39.000 -0.514 0.000 1.130 186 F HN 0.647 nan 8.300 nan 0.000 0.454 187 Q N 3.132 122.880 119.800 -0.087 0.000 2.331 187 Q HA 0.323 4.903 4.340 0.399 0.000 0.267 187 Q C -1.770 174.268 176.000 0.062 0.000 1.006 187 Q CA -0.755 54.900 55.803 -0.247 0.000 0.818 187 Q CB 2.130 30.505 28.738 -0.606 0.000 1.276 187 Q HN 0.818 nan 8.270 nan 0.000 0.450 188 D N 2.114 122.550 120.400 0.061 0.000 2.228 188 D HA 0.295 5.175 4.640 0.399 0.000 0.247 188 D C -1.215 174.953 176.300 -0.221 0.000 0.995 188 D CA -0.442 53.375 54.000 -0.304 0.000 0.903 188 D CB 0.745 41.281 40.800 -0.440 0.000 1.205 188 D HN 0.552 nan 8.370 nan 0.000 0.459 189 Y N 1.020 121.326 120.300 0.009 0.000 2.658 189 Y HA 0.562 5.356 4.550 0.406 0.000 0.273 189 Y C 0.514 176.404 175.900 -0.016 0.000 0.992 189 Y CA -0.957 57.153 58.100 0.017 0.000 1.105 189 Y CB 0.473 38.960 38.460 0.045 0.000 1.188 189 Y HN 0.615 nan 8.280 nan 0.000 0.616 190 G N -0.500 108.274 108.800 -0.044 0.000 2.181 190 G HA2 0.125 4.325 3.960 0.399 0.000 0.152 190 G HA3 0.125 4.325 3.960 0.399 0.000 0.152 190 G C 0.200 175.043 174.900 -0.095 0.000 1.026 190 G CA -0.275 44.794 45.100 -0.051 0.000 0.699 190 G HN 1.024 nan 8.290 nan 0.000 0.497 191 G N -1.698 107.003 108.800 -0.164 0.000 2.990 191 G HA2 0.619 4.818 3.960 0.399 0.000 0.208 191 G HA3 0.619 4.818 3.960 0.399 0.000 0.208 191 G C -0.386 174.394 174.900 -0.200 0.000 1.334 191 G CA -0.106 44.901 45.100 -0.156 0.000 1.024 191 G HN 1.316 nan 8.290 nan 0.000 0.574 192 c N 0.817 119.319 118.600 -0.164 0.000 2.679 192 c HA 0.777 5.587 4.570 0.399 0.000 0.354 192 c C -0.393 173.627 174.090 -0.116 0.000 1.067 192 c CA -0.685 55.550 56.329 -0.157 0.000 1.317 192 c CB -1.192 41.243 42.510 -0.124 0.000 1.843 192 c HN 0.842 nan 8.230 nan 0.000 0.459 193 M N 3.390 122.900 119.600 -0.150 0.000 2.833 193 M HA 0.693 5.413 4.480 0.399 0.000 0.270 193 M C -1.415 174.848 176.300 -0.062 0.000 1.209 193 M CA -0.219 55.040 55.300 -0.069 0.000 0.826 193 M CB 1.754 34.336 32.600 -0.030 0.000 1.657 193 M HN 0.417 nan 8.290 nan 0.000 0.492 194 S N 1.338 117.062 115.700 0.040 0.000 2.614 194 S HA 0.635 5.344 4.470 0.399 0.000 0.288 194 S C -1.677 173.004 174.600 0.135 0.000 1.137 194 S CA -0.681 57.572 58.200 0.089 0.000 0.992 194 S CB 1.701 64.925 63.200 0.040 0.000 1.026 194 S HN 0.778 nan 8.310 nan 0.000 0.486 195 L N 6.658 127.973 121.223 0.154 0.000 2.283 195 L HA 0.545 5.124 4.340 0.399 0.000 0.287 195 L C 0.340 177.220 176.870 0.017 0.000 1.073 195 L CA 0.259 55.100 54.840 0.002 0.000 0.822 195 L CB 0.126 42.001 42.059 -0.307 0.000 1.186 195 L HN 0.885 nan 8.230 nan 0.000 0.436 196 I N 4.018 124.622 120.570 0.057 0.000 2.731 196 I HA 0.302 4.711 4.170 0.399 0.000 0.260 196 I C 0.729 176.865 176.117 0.031 0.000 1.138 196 I CA 0.618 61.940 61.300 0.036 0.000 1.461 196 I CB 0.113 38.151 38.000 0.063 0.000 1.128 196 I HN 0.729 nan 8.210 nan 0.000 0.438 197 A N 0.053 122.920 122.820 0.078 0.000 2.604 197 A HA 0.728 5.287 4.320 0.399 0.000 0.295 197 A C -1.429 176.258 177.584 0.172 0.000 1.067 197 A CA -0.361 51.741 52.037 0.109 0.000 0.683 197 A CB 1.692 20.759 19.000 0.112 0.000 1.281 197 A HN -0.170 nan 8.150 nan 0.000 0.407 198 V N 1.502 121.556 119.914 0.234 0.000 2.532 198 V HA 0.533 4.893 4.120 0.399 0.000 0.294 198 V C -0.187 176.092 176.094 0.307 0.000 1.036 198 V CA -0.416 62.074 62.300 0.316 0.000 0.876 198 V CB 1.456 33.540 31.823 0.435 0.000 1.012 198 V HN 0.930 nan 8.190 nan 0.000 0.432 199 R N 3.296 123.974 120.500 0.297 0.000 2.393 199 R HA 0.809 5.388 4.340 0.399 0.000 0.310 199 R C -1.470 175.062 176.300 0.385 0.000 0.968 199 R CA -0.403 55.877 56.100 0.301 0.000 0.867 199 R CB 1.914 32.361 30.300 0.245 0.000 1.124 199 R HN 0.528 nan 8.270 nan 0.000 0.450 200 V N 6.488 126.614 119.914 0.353 0.000 2.417 200 V HA 0.559 4.919 4.120 0.399 0.000 0.291 200 V C -0.675 175.650 176.094 0.385 0.000 1.024 200 V CA -0.478 62.017 62.300 0.324 0.000 0.861 200 V CB 0.979 32.976 31.823 0.290 0.000 0.985 200 V HN 0.727 nan 8.190 nan 0.000 0.436 201 F N 4.773 124.823 119.950 0.166 0.000 2.685 201 F HA 0.905 5.670 4.527 0.397 0.000 0.315 201 F C -1.001 174.952 175.800 0.256 0.000 1.126 201 F CA -1.221 56.873 58.000 0.157 0.000 0.950 201 F CB 1.419 40.458 39.000 0.066 0.000 1.360 201 F HN 0.524 nan 8.300 nan 0.000 0.469 202 Y N -0.226 120.197 120.300 0.204 0.000 3.175 202 Y HA 0.911 5.700 4.550 0.398 0.000 0.294 202 Y C -0.935 175.137 175.900 0.287 0.000 1.750 202 Y CA -1.838 56.381 58.100 0.199 0.000 1.054 202 Y CB 0.923 39.380 38.460 -0.005 0.000 1.465 202 Y HN 0.973 nan 8.280 nan 0.000 0.535 203 R N 0.000 120.412 120.500 -0.147 0.000 2.786 203 R HA 0.000 4.580 4.340 0.399 0.000 0.208 203 R CA 0.000 56.142 56.100 0.069 0.000 0.921 203 R CB 0.000 30.437 30.300 0.229 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535