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 3gzb_1_H DATA FIRST_RESID 17 DATA SEQUENCE EXPQEQQLAV KYXDALTEHD YKTLITFYNR DSIFFDKTAN RKYTGGRFII DATA SEQUENCE DFLERAHQGV LEYDFNIEHX YNAGSLVVXI GNYHFKGPGE QFGKPGKIID DATA SEQUENCE VAIPAVTSLK LDXLNRRVTE HVDLIDYQTX SDQLAXQ 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.608 176.600 0.013 0.000 1.382 17 E CA 0.000 56.407 56.400 0.011 0.000 0.976 17 E CB 0.000 29.707 29.700 0.011 0.000 0.812 20 Q N 0.458 120.271 119.800 0.023 0.000 2.135 20 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 20 Q C 1.029 177.049 176.000 0.033 0.000 0.981 20 Q CA 1.777 57.597 55.803 0.028 0.000 0.856 20 Q CB 0.062 28.816 28.738 0.027 0.000 0.902 20 Q HN 0.584 nan 8.270 nan 0.000 0.425 21 E N 0.694 120.910 120.200 0.027 0.000 2.077 21 E HA -0.163 4.187 4.350 0.000 0.000 0.193 21 E C 2.093 178.705 176.600 0.020 0.000 0.989 21 E CA 1.014 57.428 56.400 0.024 0.000 0.800 21 E CB -0.109 29.600 29.700 0.015 0.000 0.746 21 E HN 0.410 nan 8.360 nan 0.000 0.452 22 Q N 0.346 120.153 119.800 0.012 0.000 2.084 22 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 22 Q C 2.272 178.286 176.000 0.022 0.000 0.978 22 Q CA 1.271 57.077 55.803 0.005 0.000 0.844 22 Q CB -0.127 28.608 28.738 -0.005 0.000 0.898 22 Q HN 0.400 nan 8.270 nan 0.000 0.426 23 Q N 0.220 120.039 119.800 0.032 0.000 2.096 23 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 23 Q C 2.151 178.195 176.000 0.074 0.000 0.982 23 Q CA 1.001 56.831 55.803 0.045 0.000 0.850 23 Q CB -0.153 28.611 28.738 0.043 0.000 0.901 23 Q HN 0.243 nan 8.270 nan 0.000 0.422 24 L N 0.636 121.912 121.223 0.089 0.000 2.056 24 L HA -0.107 4.233 4.340 0.000 0.000 0.207 24 L C 2.191 179.139 176.870 0.130 0.000 1.078 24 L CA 1.897 56.829 54.840 0.152 0.000 0.749 24 L CB -0.761 41.396 42.059 0.163 0.000 0.901 24 L HN 0.124 nan 8.230 nan 0.000 0.433 25 A N -1.269 121.589 122.820 0.064 0.000 1.908 25 A HA -0.172 4.148 4.320 0.000 0.000 0.218 25 A C 2.275 179.909 177.584 0.083 0.000 1.181 25 A CA 2.074 54.137 52.037 0.043 0.000 0.627 25 A CB -1.070 17.936 19.000 0.010 0.000 0.818 25 A HN 0.294 nan 8.150 nan 0.000 0.445 26 V N 0.159 120.112 119.914 0.066 0.000 2.358 26 V HA -0.253 3.867 4.120 0.000 0.000 0.246 26 V C 2.524 178.654 176.094 0.059 0.000 1.047 26 V CA 2.312 64.647 62.300 0.057 0.000 1.035 26 V CB -0.630 31.214 31.823 0.034 0.000 0.658 26 V HN 0.702 nan 8.190 nan 0.000 0.452 27 K N -0.528 119.924 120.400 0.088 0.000 2.063 27 K HA -0.208 4.112 4.320 0.000 0.000 0.208 27 K C 1.331 177.949 176.600 0.030 0.000 1.048 27 K CA 1.259 57.618 56.287 0.120 0.000 0.928 27 K CB -0.263 32.383 32.500 0.245 0.000 0.713 27 K HN 0.472 nan 8.250 nan 0.000 0.442 31 A N 1.183 123.973 122.820 -0.050 0.000 1.902 31 A HA -0.099 4.222 4.320 0.000 0.000 0.217 31 A C 2.125 179.690 177.584 -0.031 0.000 1.181 31 A CA 1.541 53.561 52.037 -0.028 0.000 0.623 31 A CB -0.510 18.496 19.000 0.010 0.000 0.818 31 A HN 0.212 nan 8.150 nan 0.000 0.443 32 L N 0.489 121.639 121.223 -0.121 0.000 1.994 32 L HA -0.140 4.200 4.340 0.000 0.000 0.208 32 L C 2.780 179.787 176.870 0.227 0.000 1.071 32 L CA 3.056 57.901 54.840 0.009 0.000 0.745 32 L CB -1.043 40.936 42.059 -0.134 0.000 0.892 32 L HN 0.572 nan 8.230 nan 0.000 0.431 33 T N -2.893 111.755 114.554 0.157 0.000 2.995 33 T HA -0.150 4.200 4.350 0.000 0.000 0.269 33 T C 1.482 176.250 174.700 0.112 0.000 1.091 33 T CA 0.984 63.207 62.100 0.205 0.000 1.128 33 T CB -0.527 68.332 68.868 -0.014 0.000 0.891 33 T HN 0.688 nan 8.240 nan 0.000 0.492 34 E N 0.754 120.976 120.200 0.037 0.000 2.479 34 E HA -0.020 4.330 4.350 0.000 0.000 0.193 34 E C 0.061 176.627 176.600 -0.058 0.000 1.049 34 E CA -0.229 56.146 56.400 -0.041 0.000 0.870 34 E CB -0.872 28.808 29.700 -0.034 0.000 0.944 34 E HN 0.760 nan 8.360 nan 0.000 0.492 35 H N 0.383 119.372 119.070 -0.135 0.000 2.791 35 H HA -0.146 4.410 4.556 0.000 0.000 0.302 35 H C -0.690 174.253 175.328 -0.642 0.000 1.198 35 H CA 0.253 56.009 56.048 -0.487 0.000 1.145 35 H CB -1.203 28.237 29.762 -0.537 0.000 1.385 35 H HN 0.289 nan 8.280 nan 0.000 0.409 36 D N 0.246 120.541 120.400 -0.175 0.000 2.508 36 D HA 0.006 4.646 4.640 0.000 0.000 0.224 36 D C 0.741 177.045 176.300 0.008 0.000 1.171 36 D CA -0.134 53.809 54.000 -0.094 0.000 1.006 36 D CB -0.162 40.634 40.800 -0.007 0.000 1.073 36 D HN 0.284 nan 8.370 nan 0.000 0.513 37 Y N 1.794 122.133 120.300 0.065 0.000 2.293 37 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 37 Y C 2.389 178.323 175.900 0.057 0.000 1.137 37 Y CA 0.708 58.839 58.100 0.051 0.000 1.202 37 Y CB -0.372 38.099 38.460 0.019 0.000 0.990 37 Y HN 0.320 nan 8.280 nan 0.000 0.537 38 K N -0.214 120.297 120.400 0.185 0.000 2.063 38 K HA -0.165 4.155 4.320 0.000 0.000 0.208 38 K C 1.747 178.414 176.600 0.110 0.000 1.048 38 K CA 1.921 58.280 56.287 0.120 0.000 0.928 38 K CB -0.114 32.434 32.500 0.079 0.000 0.713 38 K HN 0.252 nan 8.250 nan 0.000 0.442 39 T N 1.497 116.125 114.554 0.123 0.000 2.851 39 T HA -0.093 4.257 4.350 0.000 0.000 0.262 39 T C 1.653 176.496 174.700 0.239 0.000 1.043 39 T CA 0.843 63.033 62.100 0.149 0.000 1.140 39 T CB -0.149 68.817 68.868 0.162 0.000 0.872 39 T HN 0.116 nan 8.240 nan 0.000 0.446 40 L N 1.221 122.584 121.223 0.233 0.000 2.042 40 L HA 0.024 4.364 4.340 0.000 0.000 0.210 40 L C 2.107 179.061 176.870 0.139 0.000 1.076 40 L CA 1.336 56.310 54.840 0.222 0.000 0.749 40 L CB -0.683 41.495 42.059 0.197 0.000 0.893 40 L HN 0.166 nan 8.230 nan 0.000 0.432 41 I N -0.585 120.085 120.570 0.166 0.000 2.567 41 I HA -0.242 3.928 4.170 0.000 0.000 0.257 41 I C 2.408 178.585 176.117 0.100 0.000 1.184 41 I CA 1.789 63.189 61.300 0.166 0.000 1.451 41 I CB -0.619 37.470 38.000 0.148 0.000 1.089 41 I HN 0.583 nan 8.210 nan 0.000 0.441 42 T N -2.561 112.017 114.554 0.039 0.000 2.962 42 T HA -0.149 4.202 4.350 0.000 0.000 0.270 42 T C 1.609 176.205 174.700 -0.175 0.000 1.088 42 T CA 1.085 63.132 62.100 -0.087 0.000 1.127 42 T CB -0.904 67.847 68.868 -0.195 0.000 0.883 42 T HN 0.296 nan 8.240 nan 0.000 0.493 43 F N 0.348 120.243 119.950 -0.092 0.000 2.789 43 F HA 0.355 4.882 4.527 0.000 0.000 0.300 43 F C 0.117 175.884 175.800 -0.054 0.000 1.132 43 F CA -0.553 57.373 58.000 -0.122 0.000 1.404 43 F CB 0.029 38.938 39.000 -0.152 0.000 1.114 43 F HN 0.137 nan 8.300 nan 0.000 0.584 44 Y N 0.276 120.740 120.300 0.274 0.000 2.485 44 Y HA 0.366 4.916 4.550 0.000 0.000 0.345 44 Y C 0.134 176.108 175.900 0.123 0.000 0.998 44 Y CA -2.446 55.776 58.100 0.203 0.000 1.059 44 Y CB 0.782 39.366 38.460 0.207 0.000 1.234 44 Y HN -0.107 nan 8.280 nan 0.000 0.461 45 N N 0.427 119.297 118.700 0.283 0.000 3.002 45 N HA 0.307 5.047 4.740 0.000 0.000 0.331 45 N C 0.620 176.214 175.510 0.140 0.000 1.384 45 N CA -1.035 52.117 53.050 0.169 0.000 0.780 45 N CB 0.495 39.052 38.487 0.116 0.000 1.492 45 N HN 0.554 nan 8.380 nan 0.000 0.608 46 R N -1.341 119.219 120.500 0.100 0.000 2.200 46 R HA -0.015 4.325 4.340 0.000 0.000 0.234 46 R C -0.391 175.960 176.300 0.086 0.000 1.127 46 R CA 1.552 57.708 56.100 0.093 0.000 0.989 46 R CB -0.433 29.915 30.300 0.081 0.000 0.869 46 R HN 0.448 nan 8.270 nan 0.000 0.459 47 D N 0.564 121.012 120.400 0.079 0.000 2.350 47 D HA 0.073 4.713 4.640 0.000 0.000 0.213 47 D C -0.188 176.154 176.300 0.070 0.000 1.031 47 D CA 0.280 54.317 54.000 0.061 0.000 0.861 47 D CB 0.397 41.228 40.800 0.051 0.000 0.926 47 D HN 0.103 nan 8.370 nan 0.000 0.520 48 S N 0.821 116.583 115.700 0.102 0.000 2.516 48 S HA 0.167 4.638 4.470 0.000 0.000 0.282 48 S C 0.578 175.223 174.600 0.075 0.000 1.286 48 S CA -0.046 58.231 58.200 0.128 0.000 1.066 48 S CB 0.731 64.070 63.200 0.231 0.000 0.884 48 S HN 0.102 nan 8.310 nan 0.000 0.491 49 I N 3.804 124.432 120.570 0.097 0.000 2.339 49 I HA 0.342 4.512 4.170 0.000 0.000 0.290 49 I C -0.584 175.632 176.117 0.165 0.000 0.994 49 I CA -0.517 60.831 61.300 0.080 0.000 1.191 49 I CB 0.996 39.009 38.000 0.022 0.000 1.343 49 I HN 0.531 nan 8.210 nan 0.000 0.458 50 F N 8.443 128.413 119.950 0.033 0.000 2.388 50 F HA 0.503 5.030 4.527 0.000 0.000 0.358 50 F C -1.333 174.527 175.800 0.099 0.000 1.122 50 F CA -0.711 57.315 58.000 0.042 0.000 1.056 50 F CB 0.783 39.762 39.000 -0.035 0.000 1.155 50 F HN 0.248 nan 8.300 nan 0.000 0.461 51 F N 7.197 126.780 119.950 -0.613 0.000 2.496 51 F HA 0.284 4.811 4.527 0.000 0.000 0.341 51 F C -0.734 174.720 175.800 -0.577 0.000 1.134 51 F CA -1.545 56.189 58.000 -0.443 0.000 0.968 51 F CB 0.611 39.478 39.000 -0.223 0.000 1.205 51 F HN 0.427 nan 8.300 nan 0.000 0.436 52 D N 5.760 125.919 120.400 -0.402 0.000 2.422 52 D HA 0.073 4.713 4.640 0.000 0.000 0.227 52 D C 0.980 176.968 176.300 -0.520 0.000 1.190 52 D CA 0.148 53.943 54.000 -0.341 0.000 0.905 52 D CB 0.900 41.720 40.800 0.033 0.000 1.034 52 D HN 0.745 nan 8.370 nan 0.000 0.507 53 K N 1.744 121.650 120.400 -0.824 0.000 2.155 53 K HA -0.116 4.204 4.320 0.000 0.000 0.203 53 K C 1.574 177.942 176.600 -0.388 0.000 1.052 53 K CA 1.362 57.024 56.287 -1.042 0.000 0.948 53 K CB 0.238 32.198 32.500 -0.900 0.000 0.728 53 K HN 0.418 nan 8.250 nan 0.000 0.448 54 T N -1.445 113.003 114.554 -0.177 0.000 2.867 54 T HA -0.017 4.333 4.350 0.000 0.000 0.268 54 T C 1.903 176.653 174.700 0.084 0.000 1.057 54 T CA 0.951 63.059 62.100 0.012 0.000 1.136 54 T CB -0.161 68.766 68.868 0.099 0.000 0.874 54 T HN 0.210 nan 8.240 nan 0.000 0.466 55 A N 1.279 124.148 122.820 0.082 0.000 2.178 55 A HA 0.301 4.621 4.320 0.000 0.000 0.211 55 A C 1.145 178.713 177.584 -0.027 0.000 1.157 55 A CA 0.409 52.444 52.037 -0.002 0.000 0.780 55 A CB -0.756 18.243 19.000 -0.003 0.000 0.828 55 A HN 0.500 nan 8.150 nan 0.000 0.476 56 N N -0.126 118.554 118.700 -0.032 0.000 2.725 56 N HA -0.145 4.595 4.740 0.000 0.000 0.251 56 N C -0.886 174.678 175.510 0.090 0.000 1.031 56 N CA 0.639 53.730 53.050 0.069 0.000 0.720 56 N CB -0.856 37.663 38.487 0.053 0.000 0.930 56 N HN 0.467 nan 8.380 nan 0.000 0.543 57 R N 0.851 121.394 120.500 0.072 0.000 2.480 57 R HA 0.390 4.730 4.340 0.000 0.000 0.306 57 R C -0.173 176.078 176.300 -0.081 0.000 0.958 57 R CA -0.634 55.416 56.100 -0.084 0.000 0.861 57 R CB 1.707 31.945 30.300 -0.103 0.000 1.171 57 R HN 0.241 nan 8.270 nan 0.000 0.445 58 K N 2.643 122.812 120.400 -0.386 0.000 2.324 58 K HA 0.466 4.786 4.320 0.000 0.000 0.253 58 K C -1.464 174.674 176.600 -0.770 0.000 0.932 58 K CA -0.591 55.474 56.287 -0.371 0.000 0.799 58 K CB 1.313 33.563 32.500 -0.417 0.000 1.154 58 K HN 0.418 nan 8.250 nan 0.000 0.425 59 Y N 0.696 120.980 120.300 -0.028 0.000 2.406 59 Y HA 0.317 4.867 4.550 0.000 0.000 0.340 59 Y C -0.488 175.404 175.900 -0.013 0.000 0.975 59 Y CA -0.797 57.270 58.100 -0.056 0.000 1.056 59 Y CB 2.600 40.998 38.460 -0.103 0.000 1.210 59 Y HN 0.384 nan 8.280 nan 0.000 0.448 60 T N 2.279 116.888 114.554 0.093 0.000 2.812 60 T HA 0.711 5.061 4.350 0.000 0.000 0.282 60 T C -0.130 174.666 174.700 0.159 0.000 0.990 60 T CA -0.542 61.596 62.100 0.063 0.000 0.960 60 T CB 1.284 70.142 68.868 -0.016 0.000 0.948 60 T HN 1.138 nan 8.240 nan 0.000 0.438 61 G N 1.488 110.341 108.800 0.089 0.000 2.788 61 G HA2 0.159 4.119 3.960 0.000 0.000 0.686 61 G HA3 0.159 4.119 3.960 0.000 0.000 0.686 61 G C 0.792 175.679 174.900 -0.023 0.000 1.147 61 G CA -0.267 44.889 45.100 0.094 0.000 0.755 61 G HN 1.004 nan 8.290 nan 0.000 0.634 62 G N 0.683 109.469 108.800 -0.023 0.000 2.469 62 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 62 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 62 G C 1.724 176.566 174.900 -0.096 0.000 1.150 62 G CA 1.786 46.886 45.100 0.000 0.000 0.763 62 G HN 1.031 nan 8.290 nan 0.000 0.561 63 R N -0.583 119.794 120.500 -0.205 0.000 2.091 63 R HA -0.082 4.258 4.340 0.000 0.000 0.238 63 R C 2.226 178.228 176.300 -0.496 0.000 1.136 63 R CA 1.630 57.475 56.100 -0.424 0.000 0.959 63 R CB -0.391 29.509 30.300 -0.666 0.000 0.856 63 R HN 0.389 nan 8.270 nan 0.000 0.437 64 F N 0.426 120.335 119.950 -0.068 0.000 2.335 64 F HA 0.081 4.608 4.527 0.000 0.000 0.296 64 F C 2.090 177.820 175.800 -0.116 0.000 1.091 64 F CA 0.452 58.421 58.000 -0.052 0.000 1.399 64 F CB -0.195 38.822 39.000 0.029 0.000 1.067 64 F HN -0.040 nan 8.300 nan 0.000 0.520 65 I N -0.111 120.444 120.570 -0.026 0.000 2.179 65 I HA -0.299 3.871 4.170 0.000 0.000 0.242 65 I C 2.271 178.267 176.117 -0.201 0.000 1.088 65 I CA 1.522 62.734 61.300 -0.147 0.000 1.357 65 I CB -0.460 37.350 38.000 -0.318 0.000 1.051 65 I HN 0.056 nan 8.210 nan 0.000 0.409 66 I N 0.577 121.008 120.570 -0.230 0.000 2.315 66 I HA -0.280 3.890 4.170 0.000 0.000 0.248 66 I C 2.188 178.031 176.117 -0.456 0.000 1.117 66 I CA 1.510 62.564 61.300 -0.410 0.000 1.404 66 I CB -0.380 37.320 38.000 -0.500 0.000 1.071 66 I HN 0.269 nan 8.210 nan 0.000 0.419 67 D N 0.944 121.151 120.400 -0.322 0.000 2.123 67 D HA -0.290 4.350 4.640 0.000 0.000 0.196 67 D C 2.075 178.207 176.300 -0.280 0.000 0.992 67 D CA 1.305 55.151 54.000 -0.257 0.000 0.833 67 D CB -0.112 40.605 40.800 -0.138 0.000 0.954 67 D HN 0.299 nan 8.370 nan 0.000 0.455 68 F N 0.923 120.567 119.950 -0.509 0.000 2.102 68 F HA -0.087 4.440 4.527 0.000 0.000 0.298 68 F C 1.762 177.192 175.800 -0.616 0.000 1.105 68 F CA 1.316 58.888 58.000 -0.713 0.000 1.239 68 F CB -0.592 37.578 39.000 -1.382 0.000 0.991 68 F HN 0.012 nan 8.300 nan 0.000 0.474 69 L N 0.214 120.782 121.223 -1.093 0.000 2.046 69 L HA -0.188 4.152 4.340 0.000 0.000 0.208 69 L C 2.651 179.061 176.870 -0.767 0.000 1.077 69 L CA 1.424 55.576 54.840 -1.147 0.000 0.747 69 L CB -0.905 40.765 42.059 -0.649 0.000 0.896 69 L HN 0.127 nan 8.230 nan 0.000 0.432 70 E N 0.357 120.252 120.200 -0.508 0.000 2.085 70 E HA -0.215 4.135 4.350 0.000 0.000 0.194 70 E C 2.347 178.804 176.600 -0.239 0.000 0.994 70 E CA 1.312 57.543 56.400 -0.282 0.000 0.801 70 E CB -0.131 29.434 29.700 -0.225 0.000 0.743 70 E HN 0.475 nan 8.360 nan 0.000 0.453 71 R N 0.134 120.452 120.500 -0.304 0.000 2.066 71 R HA -0.018 4.322 4.340 0.000 0.000 0.232 71 R C 2.389 178.527 176.300 -0.269 0.000 1.131 71 R CA 1.143 57.106 56.100 -0.227 0.000 0.955 71 R CB -0.340 29.851 30.300 -0.183 0.000 0.851 71 R HN 0.093 nan 8.270 nan 0.000 0.432 72 A N 0.522 123.040 122.820 -0.504 0.000 1.933 72 A HA -0.156 4.164 4.320 0.000 0.000 0.218 72 A C 1.088 178.522 177.584 -0.250 0.000 1.175 72 A CA 1.298 53.017 52.037 -0.530 0.000 0.628 72 A CB -0.466 17.918 19.000 -1.028 0.000 0.814 72 A HN 0.478 nan 8.150 nan 0.000 0.444 73 H N -1.573 117.385 119.070 -0.186 0.000 2.486 73 H HA 0.229 4.785 4.556 0.000 0.000 0.284 73 H C 0.118 175.548 175.328 0.170 0.000 1.103 73 H CA -0.585 55.511 56.048 0.080 0.000 1.089 73 H CB 0.187 30.032 29.762 0.138 0.000 1.603 73 H HN 0.499 nan 8.280 nan 0.000 0.557 74 Q N 0.875 120.777 119.800 0.170 0.000 2.269 74 Q HA -0.007 4.333 4.340 0.000 0.000 0.300 74 Q C 0.891 176.986 176.000 0.158 0.000 1.070 74 Q CA 1.013 56.893 55.803 0.128 0.000 0.957 74 Q CB 0.383 29.154 28.738 0.054 0.000 1.131 74 Q HN 0.811 nan 8.270 nan 0.000 0.377 75 G N 2.407 111.275 108.800 0.113 0.000 2.155 75 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 75 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 75 G C 0.153 175.066 174.900 0.022 0.000 0.983 75 G CA 0.214 45.354 45.100 0.066 0.000 0.676 75 G HN 0.666 nan 8.290 nan 0.000 0.528 76 V N 0.010 119.937 119.914 0.023 0.000 2.720 76 V HA 0.267 4.387 4.120 0.000 0.000 0.307 76 V C 1.763 177.725 176.094 -0.221 0.000 1.071 76 V CA 1.094 63.288 62.300 -0.177 0.000 1.199 76 V CB 0.919 32.624 31.823 -0.196 0.000 0.900 76 V HN 0.267 nan 8.190 nan 0.000 0.494 77 L N 5.229 126.263 121.223 -0.316 0.000 2.221 77 L HA 0.387 4.727 4.340 0.000 0.000 0.202 77 L C 0.969 177.696 176.870 -0.238 0.000 1.074 77 L CA 1.154 55.856 54.840 -0.230 0.000 0.795 77 L CB -0.288 41.653 42.059 -0.196 0.000 0.960 77 L HN 0.771 nan 8.230 nan 0.000 0.458 78 E N -1.938 118.052 120.200 -0.349 0.000 2.335 78 E HA 0.390 4.740 4.350 0.000 0.000 0.280 78 E C -1.817 174.612 176.600 -0.285 0.000 0.918 78 E CA -0.634 55.612 56.400 -0.257 0.000 0.765 78 E CB 2.603 32.198 29.700 -0.176 0.000 1.218 78 E HN -0.161 nan 8.360 nan 0.000 0.425 79 Y N 1.785 121.916 120.300 -0.282 0.000 2.401 79 Y HA 0.364 4.914 4.550 0.000 0.000 0.330 79 Y C -1.807 174.079 175.900 -0.024 0.000 1.071 79 Y CA -0.730 57.264 58.100 -0.177 0.000 1.049 79 Y CB 1.479 39.819 38.460 -0.200 0.000 1.239 79 Y HN 0.491 nan 8.280 nan 0.000 0.437 80 D N 4.520 124.778 120.400 -0.235 0.000 2.661 80 D HA 0.242 4.882 4.640 0.000 0.000 0.228 80 D C -1.928 174.268 176.300 -0.174 0.000 1.210 80 D CA -0.327 53.564 54.000 -0.183 0.000 0.826 80 D CB 2.480 43.267 40.800 -0.022 0.000 1.542 80 D HN 0.331 nan 8.370 nan 0.000 0.447 81 F N 1.860 121.593 119.950 -0.362 0.000 2.375 81 F HA 0.379 4.906 4.527 0.000 0.000 0.361 81 F C -0.522 175.092 175.800 -0.310 0.000 1.117 81 F CA -0.833 56.866 58.000 -0.502 0.000 1.037 81 F CB 0.367 39.012 39.000 -0.591 0.000 1.192 81 F HN 0.065 nan 8.300 nan 0.000 0.452 82 N N 7.174 125.578 118.700 -0.493 0.000 2.437 82 N HA 0.354 5.094 4.740 0.000 0.000 0.243 82 N C -0.689 174.412 175.510 -0.680 0.000 1.041 82 N CA -0.326 52.458 53.050 -0.444 0.000 0.940 82 N CB 0.962 39.311 38.487 -0.230 0.000 1.133 82 N HN 0.476 nan 8.380 nan 0.000 0.506 83 I N 2.000 122.161 120.570 -0.681 0.000 2.452 83 I HA -0.027 4.143 4.170 0.000 0.000 0.287 83 I C 1.162 177.101 176.117 -0.297 0.000 1.079 83 I CA 0.256 61.190 61.300 -0.610 0.000 1.387 83 I CB 0.832 38.557 38.000 -0.458 0.000 1.404 83 I HN 0.606 nan 8.210 nan 0.000 0.522 84 E N 3.269 123.348 120.200 -0.202 0.000 2.166 84 E HA 0.012 4.362 4.350 0.000 0.000 0.192 84 E C -0.064 176.576 176.600 0.067 0.000 0.967 84 E CA 0.503 56.867 56.400 -0.061 0.000 0.840 84 E CB 0.391 30.070 29.700 -0.034 0.000 0.795 84 E HN 0.583 nan 8.360 nan 0.000 0.470 88 N N 1.151 119.916 118.700 0.109 0.000 2.396 88 N HA 0.742 5.482 4.740 0.000 0.000 0.275 88 N C -1.971 173.597 175.510 0.098 0.000 1.218 88 N CA -0.469 52.602 53.050 0.036 0.000 0.812 88 N CB 2.452 40.941 38.487 0.003 0.000 1.592 88 N HN 1.319 nan 8.380 nan 0.000 0.480 89 A N 0.712 123.571 122.820 0.066 0.000 2.483 89 A HA 0.716 5.036 4.320 0.000 0.000 0.308 89 A C 1.031 178.637 177.584 0.037 0.000 1.291 89 A CA 0.171 52.246 52.037 0.064 0.000 0.774 89 A CB -0.235 18.811 19.000 0.076 0.000 1.134 89 A HN 1.495 nan 8.150 nan 0.000 0.471 90 G N 1.920 110.740 108.800 0.033 0.000 2.622 90 G HA2 -0.299 3.661 3.960 0.000 0.000 0.307 90 G HA3 -0.299 3.661 3.960 0.000 0.000 0.307 90 G C 1.188 176.098 174.900 0.017 0.000 1.226 90 G CA 0.692 45.806 45.100 0.024 0.000 0.997 90 G HN 1.313 nan 8.290 nan 0.000 0.551 91 S N 0.077 115.786 115.700 0.014 0.000 2.603 91 S HA 0.276 4.746 4.470 0.000 0.000 0.220 91 S C 0.598 175.196 174.600 -0.003 0.000 0.967 91 S CA 0.613 58.819 58.200 0.009 0.000 0.920 91 S CB 0.052 63.260 63.200 0.013 0.000 0.773 91 S HN 0.716 nan 8.310 nan 0.000 0.529 92 L N 2.646 123.866 121.223 -0.005 0.000 2.255 92 L HA 0.446 4.786 4.340 0.000 0.000 0.289 92 L C -0.800 176.038 176.870 -0.053 0.000 1.046 92 L CA -0.153 54.674 54.840 -0.023 0.000 0.816 92 L CB 0.788 42.843 42.059 -0.008 0.000 1.197 92 L HN -0.118 nan 8.230 nan 0.000 0.427 93 V N 6.173 126.036 119.914 -0.084 0.000 2.435 93 V HA 0.591 4.711 4.120 0.000 0.000 0.290 93 V C 0.141 176.114 176.094 -0.201 0.000 1.030 93 V CA -0.532 61.689 62.300 -0.131 0.000 0.881 93 V CB 1.635 33.404 31.823 -0.090 0.000 0.983 93 V HN 0.603 nan 8.190 nan 0.000 0.445 97 G N 4.222 113.050 108.800 0.046 0.000 2.510 97 G HA2 0.372 4.332 3.960 0.000 0.000 0.277 97 G HA3 0.372 4.332 3.960 0.000 0.000 0.277 97 G C -2.147 172.763 174.900 0.016 0.000 1.223 97 G CA -0.400 44.610 45.100 -0.149 0.000 0.887 97 G HN 0.541 nan 8.290 nan 0.000 0.485 98 N N -0.625 118.031 118.700 -0.074 0.000 2.425 98 N HA 0.400 5.140 4.740 0.000 0.000 0.289 98 N C -1.917 173.650 175.510 0.095 0.000 1.074 98 N CA -0.364 52.729 53.050 0.072 0.000 0.905 98 N CB 2.076 40.578 38.487 0.025 0.000 1.586 98 N HN 0.342 nan 8.380 nan 0.000 0.490 99 Y N 2.238 122.713 120.300 0.293 0.000 2.350 99 Y HA 0.191 4.741 4.550 0.000 0.000 0.340 99 Y C 0.726 176.788 175.900 0.270 0.000 1.006 99 Y CA -0.378 57.884 58.100 0.270 0.000 1.166 99 Y CB 0.601 39.216 38.460 0.259 0.000 1.168 99 Y HN 0.368 nan 8.280 nan 0.000 0.502 100 H N 5.467 124.682 119.070 0.242 0.000 2.519 100 H HA 0.289 4.845 4.556 0.000 0.000 0.316 100 H C -1.758 173.777 175.328 0.345 0.000 1.065 100 H CA -0.636 55.535 56.048 0.206 0.000 1.264 100 H CB 0.644 30.452 29.762 0.077 0.000 1.413 100 H HN 0.667 nan 8.280 nan 0.000 0.465 101 F N 5.674 125.547 119.950 -0.129 0.000 2.518 101 F HA 0.335 4.862 4.527 0.000 0.000 0.323 101 F C -1.310 174.296 175.800 -0.324 0.000 1.129 101 F CA -0.814 57.095 58.000 -0.151 0.000 0.920 101 F CB 1.248 40.249 39.000 0.002 0.000 1.160 101 F HN 0.443 nan 8.300 nan 0.000 0.440 102 K N 5.070 124.906 120.400 -0.941 0.000 2.413 102 K HA 0.792 5.112 4.320 0.000 0.000 0.257 102 K C -0.759 175.311 176.600 -0.884 0.000 0.946 102 K CA -0.538 55.353 56.287 -0.660 0.000 0.823 102 K CB 1.509 33.778 32.500 -0.386 0.000 1.109 102 K HN 0.954 nan 8.250 nan 0.000 0.427 103 G N 3.199 111.680 108.800 -0.532 0.000 2.430 103 G HA2 0.283 4.243 3.960 0.000 0.000 0.300 103 G HA3 0.283 4.243 3.960 0.000 0.000 0.300 103 G C -3.187 171.750 174.900 0.060 0.000 1.330 103 G CA -0.982 43.952 45.100 -0.277 0.000 0.813 103 G HN 0.332 nan 8.290 nan 0.000 0.487 104 P HA 0.181 nan 4.420 nan 0.000 0.264 104 P C 0.899 178.375 177.300 0.294 0.000 1.183 104 P CA 0.721 63.923 63.100 0.170 0.000 0.763 104 P CB 0.923 32.713 31.700 0.149 0.000 0.807 105 G N 2.175 111.110 108.800 0.226 0.000 2.939 105 G HA2 -0.092 3.868 3.960 0.000 0.000 0.210 105 G HA3 -0.092 3.868 3.960 0.000 0.000 0.210 105 G C 1.178 176.263 174.900 0.308 0.000 1.160 105 G CA 0.074 45.356 45.100 0.303 0.000 0.770 105 G HN 0.354 nan 8.290 nan 0.000 0.543 106 E N 1.192 121.509 120.200 0.195 0.000 2.065 106 E HA -0.255 4.095 4.350 0.000 0.000 0.201 106 E C 2.643 179.285 176.600 0.069 0.000 1.016 106 E CA 1.789 58.253 56.400 0.107 0.000 0.818 106 E CB -0.249 29.492 29.700 0.068 0.000 0.749 106 E HN 0.752 nan 8.360 nan 0.000 0.453 107 Q N -0.544 119.263 119.800 0.012 0.000 2.436 107 Q HA -0.086 4.254 4.340 0.000 0.000 0.209 107 Q C 0.964 176.794 176.000 -0.284 0.000 0.965 107 Q CA 0.901 56.599 55.803 -0.174 0.000 0.910 107 Q CB -0.163 28.381 28.738 -0.323 0.000 0.980 107 Q HN 0.305 nan 8.270 nan 0.000 0.491 108 F N 0.581 120.543 119.950 0.020 0.000 2.732 108 F HA 0.392 4.919 4.527 0.000 0.000 0.303 108 F C 1.334 177.151 175.800 0.027 0.000 1.110 108 F CA 0.327 58.341 58.000 0.023 0.000 1.355 108 F CB 0.713 39.742 39.000 0.048 0.000 1.081 108 F HN 0.243 nan 8.300 nan 0.000 0.565 109 G N 0.509 109.394 108.800 0.141 0.000 2.136 109 G HA2 -0.259 3.701 3.960 0.000 0.000 0.242 109 G HA3 -0.259 3.701 3.960 0.000 0.000 0.242 109 G C 0.322 175.287 174.900 0.107 0.000 0.989 109 G CA -0.301 44.858 45.100 0.099 0.000 0.682 109 G HN 0.203 nan 8.290 nan 0.000 0.522 110 K N 0.807 121.289 120.400 0.138 0.000 3.022 110 K HA 0.280 4.600 4.320 0.000 0.000 0.178 110 K C -2.600 174.059 176.600 0.099 0.000 1.089 110 K CA -1.535 54.818 56.287 0.111 0.000 0.916 110 K CB 2.021 34.591 32.500 0.116 0.000 1.159 110 K HN 0.313 nan 8.250 nan 0.000 0.592 111 P HA -0.069 nan 4.420 nan 0.000 0.265 111 P C 0.862 178.194 177.300 0.053 0.000 1.187 111 P CA 1.026 64.163 63.100 0.062 0.000 0.766 111 P CB 0.621 32.347 31.700 0.045 0.000 0.820 112 G N 1.720 110.550 108.800 0.050 0.000 2.184 112 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 112 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 112 G C 0.092 175.015 174.900 0.039 0.000 0.975 112 G CA 0.392 45.515 45.100 0.039 0.000 0.642 112 G HN 0.606 nan 8.290 nan 0.000 0.536 113 K N -0.458 119.971 120.400 0.049 0.000 2.295 113 K HA 0.728 5.048 4.320 0.000 0.000 0.239 113 K C -0.200 176.426 176.600 0.044 0.000 0.991 113 K CA -1.183 55.128 56.287 0.042 0.000 0.845 113 K CB 1.469 33.995 32.500 0.044 0.000 1.197 113 K HN -0.000 nan 8.250 nan 0.000 0.441 114 I N 3.338 123.922 120.570 0.023 0.000 2.336 114 I HA 0.237 4.407 4.170 0.000 0.000 0.292 114 I C 0.044 176.158 176.117 -0.004 0.000 0.991 114 I CA -0.833 60.471 61.300 0.007 0.000 1.227 114 I CB 0.602 38.591 38.000 -0.019 0.000 1.366 114 I HN 0.536 nan 8.210 nan 0.000 0.466 115 I N 3.323 123.882 120.570 -0.018 0.000 2.664 115 I HA 0.682 4.852 4.170 0.000 0.000 0.308 115 I C -0.339 175.739 176.117 -0.065 0.000 0.984 115 I CA -0.146 61.125 61.300 -0.050 0.000 1.213 115 I CB 1.277 39.208 38.000 -0.115 0.000 1.379 115 I HN 0.361 nan 8.210 nan 0.000 0.501 116 D N 3.507 123.891 120.400 -0.026 0.000 2.616 116 D HA 0.531 5.171 4.640 0.000 0.000 0.238 116 D C -1.299 175.053 176.300 0.086 0.000 1.354 116 D CA -0.178 53.839 54.000 0.029 0.000 0.970 116 D CB 1.779 42.618 40.800 0.064 0.000 1.369 116 D HN 0.694 nan 8.370 nan 0.000 0.585 117 V N 0.319 120.315 119.914 0.136 0.000 2.914 117 V HA 1.034 5.154 4.120 0.000 0.000 0.314 117 V C -0.675 175.588 176.094 0.281 0.000 1.084 117 V CA -1.078 61.319 62.300 0.162 0.000 0.963 117 V CB 1.742 33.629 31.823 0.106 0.000 1.025 117 V HN 0.645 nan 8.190 nan 0.000 0.432 118 A N 4.289 127.239 122.820 0.217 0.000 2.522 118 A HA 0.839 5.159 4.320 0.000 0.000 0.285 118 A C -0.785 176.903 177.584 0.173 0.000 1.198 118 A CA -0.392 51.774 52.037 0.216 0.000 0.742 118 A CB 0.370 19.443 19.000 0.121 0.000 1.176 118 A HN 0.887 nan 8.150 nan 0.000 0.444 119 I N 3.236 123.937 120.570 0.218 0.000 2.355 119 I HA 0.322 4.492 4.170 0.000 0.000 0.288 119 I C -2.453 173.773 176.117 0.182 0.000 0.999 119 I CA -2.347 59.059 61.300 0.177 0.000 1.163 119 I CB 2.029 40.133 38.000 0.173 0.000 1.316 119 I HN 0.321 nan 8.210 nan 0.000 0.454 120 P HA 0.184 nan 4.420 nan 0.000 0.266 120 P C -0.695 176.690 177.300 0.141 0.000 1.195 120 P CA 0.084 63.253 63.100 0.116 0.000 0.768 120 P CB 0.777 32.521 31.700 0.073 0.000 0.838 121 A N 2.071 125.005 122.820 0.190 0.000 2.608 121 A HA 0.627 4.948 4.320 0.000 0.000 0.292 121 A C -1.571 176.148 177.584 0.224 0.000 1.066 121 A CA -0.485 51.686 52.037 0.224 0.000 0.676 121 A CB 1.099 20.362 19.000 0.438 0.000 1.277 121 A HN 0.250 nan 8.150 nan 0.000 0.413 122 V N 0.845 120.862 119.914 0.171 0.000 2.540 122 V HA 0.739 4.859 4.120 0.000 0.000 0.302 122 V C -0.256 175.912 176.094 0.122 0.000 1.035 122 V CA -0.360 62.031 62.300 0.151 0.000 0.873 122 V CB 1.870 33.748 31.823 0.090 0.000 0.992 122 V HN 0.925 nan 8.190 nan 0.000 0.428 123 T N 3.240 117.862 114.554 0.114 0.000 2.812 123 T HA 0.563 4.913 4.350 0.000 0.000 0.282 123 T C -0.218 174.464 174.700 -0.030 0.000 0.990 123 T CA -0.497 61.618 62.100 0.025 0.000 0.960 123 T CB 1.521 70.346 68.868 -0.073 0.000 0.948 123 T HN 0.870 nan 8.240 nan 0.000 0.438 124 S N 3.544 119.209 115.700 -0.059 0.000 2.503 124 S HA 0.816 5.286 4.470 0.000 0.000 0.301 124 S C -0.830 173.707 174.600 -0.105 0.000 1.087 124 S CA -0.959 57.190 58.200 -0.085 0.000 1.042 124 S CB 0.776 63.939 63.200 -0.062 0.000 1.043 124 S HN 0.557 nan 8.310 nan 0.000 0.489 125 L N 1.991 123.144 121.223 -0.116 0.000 2.356 125 L HA 0.601 4.941 4.340 0.000 0.000 0.277 125 L C -0.475 176.353 176.870 -0.069 0.000 0.996 125 L CA -0.938 53.830 54.840 -0.120 0.000 0.822 125 L CB 1.929 43.869 42.059 -0.197 0.000 1.256 125 L HN 0.599 nan 8.230 nan 0.000 0.413 126 K N 4.085 124.467 120.400 -0.030 0.000 2.253 126 K HA 0.594 4.914 4.320 0.000 0.000 0.277 126 K C -1.132 175.464 176.600 -0.007 0.000 1.053 126 K CA -0.049 56.233 56.287 -0.009 0.000 0.892 126 K CB 0.577 33.086 32.500 0.015 0.000 1.102 126 K HN 0.481 nan 8.250 nan 0.000 0.469 127 L N 2.860 124.079 121.223 -0.006 0.000 2.334 127 L HA 0.461 4.801 4.340 0.000 0.000 0.275 127 L C 0.290 177.177 176.870 0.028 0.000 1.036 127 L CA -0.984 53.862 54.840 0.010 0.000 0.807 127 L CB 1.453 43.519 42.059 0.011 0.000 1.231 127 L HN 0.702 nan 8.230 nan 0.000 0.438 131 N N 1.514 120.215 118.700 0.000 0.000 2.280 131 N HA 0.203 4.943 4.740 0.000 0.000 0.192 131 N C -0.335 175.153 175.510 -0.038 0.000 1.109 131 N CA 0.254 53.297 53.050 -0.011 0.000 0.855 131 N CB 0.260 38.750 38.487 0.004 0.000 0.974 131 N HN 0.295 nan 8.380 nan 0.000 0.482 132 R N 0.659 121.141 120.500 -0.029 0.000 3.333 132 R HA -0.176 4.164 4.340 0.000 0.000 0.256 132 R C -0.500 175.753 176.300 -0.078 0.000 1.010 132 R CA 0.652 56.712 56.100 -0.066 0.000 0.680 132 R CB -1.642 28.558 30.300 -0.167 0.000 1.102 132 R HN 0.262 nan 8.270 nan 0.000 0.440 133 R N -0.167 120.366 120.500 0.055 0.000 2.807 133 R HA 0.500 4.840 4.340 0.000 0.000 0.276 133 R C -0.343 176.057 176.300 0.166 0.000 0.979 133 R CA -1.033 55.151 56.100 0.140 0.000 0.928 133 R CB 2.251 32.616 30.300 0.109 0.000 1.191 133 R HN -0.091 nan 8.270 nan 0.000 0.471 134 V N 2.215 122.241 119.914 0.187 0.000 2.368 134 V HA 0.048 4.168 4.120 0.000 0.000 0.266 134 V C 1.485 177.682 176.094 0.172 0.000 1.045 134 V CA 0.066 62.403 62.300 0.062 0.000 0.899 134 V CB 1.084 32.789 31.823 -0.197 0.000 1.006 134 V HN 1.028 nan 8.190 nan 0.000 0.470 135 T N 1.191 115.811 114.554 0.109 0.000 3.009 135 T HA 0.108 4.458 4.350 0.000 0.000 0.258 135 T C 0.501 175.270 174.700 0.116 0.000 1.063 135 T CA 0.434 62.602 62.100 0.113 0.000 1.139 135 T CB 0.341 69.254 68.868 0.075 0.000 0.890 135 T HN 0.596 nan 8.240 nan 0.000 0.471 136 E N -0.000 120.265 120.200 0.108 0.000 2.291 136 E HA 0.305 4.655 4.350 0.000 0.000 0.276 136 E C -1.862 174.834 176.600 0.160 0.000 0.896 136 E CA -0.756 55.718 56.400 0.124 0.000 0.774 136 E CB 1.503 31.251 29.700 0.081 0.000 1.227 136 E HN 0.592 nan 8.360 nan 0.000 0.413 137 H N 3.877 123.000 119.070 0.088 0.000 2.638 137 H HA 0.517 5.073 4.556 0.000 0.000 0.317 137 H C -1.501 173.787 175.328 -0.066 0.000 1.006 137 H CA -0.839 55.260 56.048 0.084 0.000 1.222 137 H CB 1.080 31.027 29.762 0.309 0.000 1.419 137 H HN 0.165 nan 8.280 nan 0.000 0.489 138 V N 5.480 125.499 119.914 0.177 0.000 2.448 138 V HA 0.171 4.291 4.120 0.000 0.000 0.295 138 V C -0.451 175.646 176.094 0.007 0.000 1.025 138 V CA -0.749 61.557 62.300 0.010 0.000 0.859 138 V CB 1.529 33.351 31.823 -0.002 0.000 0.988 138 V HN 0.841 nan 8.190 nan 0.000 0.431 139 D N 4.248 124.567 120.400 -0.135 0.000 2.217 139 D HA 0.600 5.240 4.640 0.000 0.000 0.243 139 D C -0.562 175.671 176.300 -0.112 0.000 1.054 139 D CA -0.094 53.868 54.000 -0.064 0.000 0.838 139 D CB 2.134 42.903 40.800 -0.051 0.000 1.162 139 D HN 0.346 nan 8.370 nan 0.000 0.472 140 L N 3.708 124.905 121.223 -0.044 0.000 2.366 140 L HA 0.405 4.745 4.340 0.000 0.000 0.266 140 L C -0.735 176.113 176.870 -0.037 0.000 1.010 140 L CA -0.634 54.176 54.840 -0.050 0.000 0.879 140 L CB 0.906 42.950 42.059 -0.027 0.000 1.228 140 L HN 0.131 nan 8.230 nan 0.000 0.439 141 I N 1.537 122.033 120.570 -0.123 0.000 2.412 141 I HA 0.200 4.370 4.170 0.000 0.000 0.296 141 I C 0.157 176.073 176.117 -0.334 0.000 0.987 141 I CA -0.430 60.700 61.300 -0.283 0.000 1.180 141 I CB 1.896 39.504 38.000 -0.653 0.000 1.340 141 I HN 0.441 nan 8.210 nan 0.000 0.455 142 D N 5.118 125.393 120.400 -0.208 0.000 2.558 142 D HA 0.054 4.694 4.640 0.000 0.000 0.221 142 D C 0.787 177.037 176.300 -0.084 0.000 1.143 142 D CA -0.068 53.877 54.000 -0.090 0.000 1.010 142 D CB 0.047 40.846 40.800 -0.002 0.000 1.068 142 D HN 0.277 nan 8.370 nan 0.000 0.511 143 Y N 0.838 121.185 120.300 0.078 0.000 2.333 143 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 143 Y C 2.297 178.242 175.900 0.075 0.000 1.144 143 Y CA 0.753 58.902 58.100 0.082 0.000 1.228 143 Y CB -0.270 38.231 38.460 0.069 0.000 0.985 143 Y HN 0.337 nan 8.280 nan 0.000 0.542 144 Q N 0.404 120.315 119.800 0.184 0.000 2.084 144 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 144 Q C 0.983 177.050 176.000 0.111 0.000 0.978 144 Q CA 1.378 57.259 55.803 0.131 0.000 0.844 144 Q CB -0.566 28.228 28.738 0.094 0.000 0.898 144 Q HN 0.293 nan 8.270 nan 0.000 0.426 148 D N 2.374 122.825 120.400 0.085 0.000 2.123 148 D HA -0.096 4.544 4.640 0.000 0.000 0.196 148 D C 1.852 178.189 176.300 0.061 0.000 0.992 148 D CA 1.369 55.409 54.000 0.066 0.000 0.833 148 D CB -0.161 40.674 40.800 0.059 0.000 0.954 148 D HN 0.511 nan 8.370 nan 0.000 0.455 149 Q N -0.188 119.652 119.800 0.068 0.000 2.123 149 Q HA 0.028 4.368 4.340 0.000 0.000 0.199 149 Q C 2.446 178.479 176.000 0.055 0.000 0.966 149 Q CA 0.475 56.314 55.803 0.059 0.000 0.845 149 Q CB 0.034 28.813 28.738 0.067 0.000 0.907 149 Q HN 0.291 nan 8.270 nan 0.000 0.439 150 L N 0.490 121.752 121.223 0.064 0.000 2.201 150 L HA -0.047 4.293 4.340 0.000 0.000 0.212 150 L C 1.335 178.240 176.870 0.058 0.000 1.105 150 L CA -0.108 54.769 54.840 0.062 0.000 0.775 150 L CB -0.519 41.592 42.059 0.088 0.000 0.913 150 L HN 0.115 nan 8.230 nan 0.000 0.440 153 Q N 0.000 119.820 119.800 0.034 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481